REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1vld_1_S DATA FIRST_RESID 1 DATA SEQUENCE MGEVVRLTNS STGGPVFVYV KDGKIIRMTP MDFDDAVDAP SWKIEARGKT DATA SEQUENCE FTPPRKTSIA PYTAGFKSMI YSDLRIPYPM KRKSFDPNGE RNPQLRGAGL DATA SEQUENCE SKQDPWSDYE RISWDEATDI VVAEINRIKH AYGPSAILST PSSHHMWGNV DATA SEQUENCE GYRHSTYFRF MNMMGFTYAD HNPDSWEGWH WGGMHMWGFS WRLGNPEQYD DATA SEQUENCE LLEDGLKHAE MIVFWSSDPE TNSGIYAGFE SNIRRQWLKD LGVDFVFIDP DATA SEQUENCE HMNHTARLVA DKWFSPKIGT DHALSFAIAY TWLKEDSYDK EYVAANAHGF DATA SEQUENCE EEWADYVLGK TDGTPKTCEW AEEESGVPAC EIRALARQWA KKNTYLAAGG DATA SEQUENCE LGGWGGACRA SHGIEWARGM IALATMQGMG KPGSNMWSTT QGVPLDYEFY DATA SEQUENCE FPGYAEGGIS GDCENSAAGF KFAWRMFDGK TTFPSPSNLN TSAGQHIPRL DATA SEQUENCE KIPECIMGGK FQWSGKGFAG GDISHQLHQY EYPAPGYSKI KMFWKYGGPH DATA SEQUENCE LGTMTATNRY AKMYTHDSLE FVVSQSIWFE GEVPFADIIL PACTNFERWD DATA SEQUENCE ISEFANCSGY IPDNYQLCNH RVISLQAKCI EPVGESMSDY EIYRLFAKKL DATA SEQUENCE NIEEMFSEGK DELAWCEQYF NATDMPKYMT WDEFFKKGYF VVPDNPNRKK DATA SEQUENCE TVALRWFAEG REKDTPDWGP RLNNQVCRKG LQTTTGKVEF IATSLKNFEE DATA SEQUENCE QGYIDEHRPS MHTYVPAWES QKHSPLAVKY PLGMLSPHPR FSMHTMGDGK DATA SEQUENCE NSYMNYIKDH RVEVDGYKYW IMRVNSIDAE ARGIKNGDLI RAYNDRGSVI DATA SEQUENCE LAAQVTECLQ PGTVHSYESC AVYDPLGTAG KSADRGGCIN ILTPDRYISK DATA SEQUENCE YACGMANNTA LVEIEKWDGD KYEIY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 G N -0.600 108.212 108.800 0.021 0.000 2.947 2 G HA2 0.711 4.663 3.960 -0.013 0.000 0.293 2 G HA3 0.711 4.663 3.960 -0.013 0.000 0.293 2 G C -1.252 173.662 174.900 0.023 0.000 1.243 2 G CA -0.532 44.581 45.100 0.022 0.000 0.802 2 G HN -0.042 nan 8.290 nan 0.000 0.560 3 E N -0.805 119.409 120.200 0.024 0.000 2.322 3 E HA 0.494 4.836 4.350 -0.013 0.000 0.257 3 E C -0.298 176.323 176.600 0.036 0.000 1.155 3 E CA -0.557 55.859 56.400 0.026 0.000 0.936 3 E CB 1.804 31.517 29.700 0.021 0.000 1.130 3 E HN 0.147 nan 8.360 nan 0.000 0.465 4 V N 1.218 121.160 119.914 0.046 0.000 2.509 4 V HA 0.229 4.341 4.120 -0.013 0.000 0.284 4 V C 0.143 176.268 176.094 0.051 0.000 1.047 4 V CA -0.524 61.819 62.300 0.071 0.000 0.952 4 V CB 1.510 33.400 31.823 0.111 0.000 0.988 4 V HN 0.292 nan 8.190 nan 0.000 0.469 5 V N 5.136 125.066 119.914 0.027 0.000 2.715 5 V HA 0.525 4.637 4.120 -0.013 0.000 0.310 5 V C 0.053 176.055 176.094 -0.155 0.000 1.054 5 V CA -0.929 61.344 62.300 -0.046 0.000 0.928 5 V CB 2.054 33.854 31.823 -0.038 0.000 1.007 5 V HN 0.849 nan 8.190 nan 0.000 0.437 6 R N 3.875 124.200 120.500 -0.291 0.000 2.215 6 R HA 0.646 4.978 4.340 -0.013 0.000 0.336 6 R C -1.228 174.843 176.300 -0.382 0.000 0.996 6 R CA -0.301 55.449 56.100 -0.584 0.000 0.847 6 R CB 0.472 30.309 30.300 -0.772 0.000 1.127 6 R HN 0.688 nan 8.270 nan 0.000 0.465 7 L N 1.922 122.981 121.223 -0.273 0.000 2.341 7 L HA 0.607 4.939 4.340 -0.013 0.000 0.267 7 L C 0.222 177.082 176.870 -0.017 0.000 1.022 7 L CA -0.990 53.768 54.840 -0.137 0.000 0.844 7 L CB 2.172 44.173 42.059 -0.095 0.000 1.436 7 L HN 0.675 nan 8.230 nan 0.000 0.483 8 T N -2.100 112.457 114.554 0.004 0.000 2.907 8 T HA 0.594 4.935 4.350 -0.013 0.000 0.292 8 T C -0.680 173.993 174.700 -0.045 0.000 1.043 8 T CA -0.710 61.431 62.100 0.068 0.000 1.003 8 T CB 2.407 71.345 68.868 0.117 0.000 1.084 8 T HN 0.564 nan 8.240 nan 0.000 0.483 9 N N -0.395 118.255 118.700 -0.083 0.000 3.387 9 N HA 0.567 5.299 4.740 -0.013 0.000 0.294 9 N C -1.681 173.711 175.510 -0.196 0.000 1.519 9 N CA -0.423 52.491 53.050 -0.227 0.000 0.875 9 N CB 1.798 39.952 38.487 -0.556 0.000 1.657 9 N HN 0.797 nan 8.380 nan 0.000 0.527 10 S N -1.160 114.389 115.700 -0.253 0.000 2.752 10 S HA 0.831 5.293 4.470 -0.013 0.000 0.284 10 S C -1.547 172.949 174.600 -0.173 0.000 1.189 10 S CA 0.002 58.109 58.200 -0.155 0.000 0.835 10 S CB 0.717 63.942 63.200 0.043 0.000 1.192 10 S HN 0.896 nan 8.310 nan 0.000 0.506 11 S N -0.434 115.112 115.700 -0.257 0.000 2.727 11 S HA 0.426 4.888 4.470 -0.013 0.000 0.278 11 S C 0.302 174.615 174.600 -0.478 0.000 1.186 11 S CA 0.165 58.232 58.200 -0.222 0.000 0.836 11 S CB 0.484 63.544 63.200 -0.233 0.000 1.186 11 S HN 1.140 nan 8.310 nan 0.000 0.499 12 T N -2.286 112.147 114.554 -0.201 0.000 3.284 12 T HA 0.337 4.679 4.350 -0.013 0.000 0.252 12 T C 1.106 175.858 174.700 0.085 0.000 1.144 12 T CA 0.594 62.589 62.100 -0.175 0.000 1.021 12 T CB -0.667 68.332 68.868 0.219 0.000 0.984 12 T HN 1.118 nan 8.240 nan 0.000 0.545 13 G N -0.395 108.395 108.800 -0.017 0.000 3.274 13 G HA2 0.594 4.546 3.960 -0.013 0.000 0.250 13 G HA3 0.594 4.546 3.960 -0.013 0.000 0.250 13 G C 0.536 175.321 174.900 -0.191 0.000 1.024 13 G CA -0.093 45.006 45.100 -0.002 0.000 0.840 13 G HN 0.974 nan 8.290 nan 0.000 0.522 14 G N -0.341 108.229 108.800 -0.384 0.000 2.440 14 G HA2 0.172 4.124 3.960 -0.013 0.000 0.684 14 G HA3 0.172 4.124 3.960 -0.013 0.000 0.684 14 G C -3.431 171.072 174.900 -0.662 0.000 1.309 14 G CA -0.928 43.711 45.100 -0.767 0.000 0.931 14 G HN 0.116 nan 8.290 nan 0.000 0.612 15 P HA 0.527 nan 4.420 nan 0.000 0.274 15 P C 0.064 177.145 177.300 -0.366 0.000 1.231 15 P CA -0.237 62.590 63.100 -0.455 0.000 0.790 15 P CB 1.418 32.860 31.700 -0.430 0.000 0.951 16 V N -1.302 118.466 119.914 -0.244 0.000 3.078 16 V HA 0.564 4.676 4.120 -0.013 0.000 0.311 16 V C -1.122 174.933 176.094 -0.065 0.000 1.138 16 V CA -1.060 61.154 62.300 -0.144 0.000 1.007 16 V CB 1.963 33.812 31.823 0.044 0.000 1.045 16 V HN 0.310 nan 8.190 nan 0.000 0.432 17 F N 1.380 121.322 119.950 -0.014 0.000 2.415 17 F HA 0.681 5.200 4.527 -0.013 0.000 0.348 17 F C -0.016 175.788 175.800 0.006 0.000 1.119 17 F CA -0.979 56.981 58.000 -0.067 0.000 1.069 17 F CB 2.104 41.068 39.000 -0.061 0.000 1.124 17 F HN 0.373 nan 8.300 nan 0.000 0.472 18 V N 5.026 125.026 119.914 0.143 0.000 2.370 18 V HA 0.191 4.303 4.120 -0.013 0.000 0.283 18 V C -0.798 175.277 176.094 -0.032 0.000 1.023 18 V CA -0.915 61.481 62.300 0.159 0.000 0.857 18 V CB 0.850 32.801 31.823 0.213 0.000 0.985 18 V HN 0.442 nan 8.190 nan 0.000 0.443 19 Y N 3.650 124.007 120.300 0.096 0.000 2.367 19 Y HA 0.577 5.119 4.550 -0.013 0.000 0.342 19 Y C 0.206 176.145 175.900 0.064 0.000 0.979 19 Y CA -0.532 57.600 58.100 0.054 0.000 1.161 19 Y CB 1.512 39.996 38.460 0.041 0.000 1.155 19 Y HN 0.381 nan 8.280 nan 0.000 0.503 20 V N 4.375 124.367 119.914 0.130 0.000 2.680 20 V HA 0.547 4.659 4.120 -0.013 0.000 0.309 20 V C -0.585 175.564 176.094 0.091 0.000 1.052 20 V CA -1.370 60.996 62.300 0.111 0.000 0.908 20 V CB 2.070 33.939 31.823 0.076 0.000 1.001 20 V HN 0.645 nan 8.190 nan 0.000 0.431 21 K N 2.631 123.083 120.400 0.086 0.000 2.581 21 K HA 0.338 4.650 4.320 -0.013 0.000 0.249 21 K C -0.885 175.748 176.600 0.054 0.000 0.966 21 K CA -0.455 55.871 56.287 0.064 0.000 0.811 21 K CB 1.344 33.881 32.500 0.062 0.000 1.223 21 K HN 0.747 nan 8.250 nan 0.000 0.438 22 D N 3.127 123.555 120.400 0.045 0.000 2.837 22 D HA -0.189 4.443 4.640 -0.013 0.000 0.230 22 D C 0.559 176.887 176.300 0.046 0.000 1.152 22 D CA 1.857 55.881 54.000 0.039 0.000 0.736 22 D CB -1.108 39.708 40.800 0.028 0.000 1.084 22 D HN 1.134 nan 8.370 nan 0.000 0.429 23 G N 0.096 108.932 108.800 0.060 0.000 2.143 23 G HA2 -0.349 3.603 3.960 -0.013 0.000 0.249 23 G HA3 -0.349 3.603 3.960 -0.013 0.000 0.249 23 G C 0.172 175.131 174.900 0.098 0.000 0.981 23 G CA 0.792 45.936 45.100 0.074 0.000 0.665 23 G HN 0.634 nan 8.290 nan 0.000 0.528 24 K N 0.164 120.623 120.400 0.098 0.000 2.378 24 K HA 0.677 4.989 4.320 -0.013 0.000 0.252 24 K C 0.174 176.878 176.600 0.172 0.000 0.931 24 K CA -1.232 55.134 56.287 0.131 0.000 0.794 24 K CB 1.096 33.614 32.500 0.031 0.000 1.181 24 K HN 0.113 nan 8.250 nan 0.000 0.425 25 I N 6.199 126.936 120.570 0.278 0.000 2.471 25 I HA 0.046 4.208 4.170 -0.013 0.000 0.286 25 I C 1.126 177.371 176.117 0.214 0.000 1.079 25 I CA -0.067 61.375 61.300 0.237 0.000 1.398 25 I CB 0.808 38.934 38.000 0.209 0.000 1.403 25 I HN 0.679 nan 8.210 nan 0.000 0.530 26 I N 5.390 126.068 120.570 0.180 0.000 2.810 26 I HA 0.088 4.250 4.170 -0.013 0.000 0.262 26 I C 0.793 176.986 176.117 0.126 0.000 1.131 26 I CA 0.358 61.738 61.300 0.134 0.000 1.453 26 I CB 0.093 38.156 38.000 0.105 0.000 1.161 26 I HN 0.654 nan 8.210 nan 0.000 0.444 27 R N 0.606 121.210 120.500 0.172 0.000 2.690 27 R HA 0.658 4.990 4.340 -0.013 0.000 0.269 27 R C -1.718 174.738 176.300 0.260 0.000 1.037 27 R CA -0.804 55.387 56.100 0.150 0.000 0.877 27 R CB 1.459 31.769 30.300 0.018 0.000 1.255 27 R HN -0.122 nan 8.270 nan 0.000 0.467 28 M N 1.436 121.162 119.600 0.210 0.000 2.393 28 M HA 0.510 4.982 4.480 -0.013 0.000 0.299 28 M C -1.032 175.381 176.300 0.188 0.000 1.103 28 M CA -0.764 54.682 55.300 0.243 0.000 0.910 28 M CB 2.782 35.500 32.600 0.197 0.000 1.659 28 M HN 0.989 nan 8.290 nan 0.000 0.445 29 T N -0.095 114.586 114.554 0.211 0.000 2.821 29 T HA 0.690 5.032 4.350 -0.013 0.000 0.306 29 T C -3.125 171.599 174.700 0.039 0.000 1.313 29 T CA -1.813 60.365 62.100 0.130 0.000 1.012 29 T CB 1.924 70.897 68.868 0.176 0.000 1.298 29 T HN 0.242 nan 8.240 nan 0.000 0.502 30 P HA 0.292 nan 4.420 nan 0.000 0.271 30 P C -0.590 176.567 177.300 -0.238 0.000 1.244 30 P CA -0.379 62.636 63.100 -0.142 0.000 0.793 30 P CB 0.273 31.913 31.700 -0.100 0.000 0.984 31 M N 1.248 120.599 119.600 -0.415 0.000 2.088 31 M HA 0.210 4.682 4.480 -0.013 0.000 0.346 31 M C -0.189 175.930 176.300 -0.303 0.000 1.111 31 M CA -0.207 54.703 55.300 -0.651 0.000 1.017 31 M CB 0.658 32.694 32.600 -0.941 0.000 1.568 31 M HN 0.154 nan 8.290 nan 0.000 0.445 32 D N 3.746 124.121 120.400 -0.042 0.000 2.312 32 D HA 0.299 4.931 4.640 -0.013 0.000 0.252 32 D C -0.580 175.866 176.300 0.244 0.000 1.150 32 D CA 0.198 54.219 54.000 0.035 0.000 0.870 32 D CB 1.023 41.893 40.800 0.116 0.000 1.153 32 D HN 0.433 nan 8.370 nan 0.000 0.457 33 F N 0.855 120.794 119.950 -0.019 0.000 2.418 33 F HA 0.036 4.555 4.527 -0.013 0.000 0.341 33 F C 1.229 177.077 175.800 0.080 0.000 1.120 33 F CA -0.730 57.286 58.000 0.027 0.000 1.232 33 F CB 0.973 39.939 39.000 -0.057 0.000 1.175 33 F HN 0.162 nan 8.300 nan 0.000 0.569 34 D N 2.215 122.796 120.400 0.302 0.000 2.477 34 D HA 0.114 4.746 4.640 -0.013 0.000 0.239 34 D C 0.232 176.601 176.300 0.115 0.000 1.102 34 D CA -0.483 53.627 54.000 0.183 0.000 0.901 34 D CB 0.427 41.329 40.800 0.169 0.000 1.026 34 D HN 0.290 nan 8.370 nan 0.000 0.515 35 D N 2.511 122.974 120.400 0.105 0.000 2.417 35 D HA -0.124 4.508 4.640 -0.013 0.000 0.225 35 D C 1.513 177.836 176.300 0.039 0.000 0.983 35 D CA 0.705 54.745 54.000 0.067 0.000 0.949 35 D CB 0.114 40.953 40.800 0.065 0.000 0.879 35 D HN 0.522 nan 8.370 nan 0.000 0.520 36 A N -0.259 122.585 122.820 0.040 0.000 2.178 36 A HA 0.149 4.461 4.320 -0.013 0.000 0.211 36 A C 1.846 179.439 177.584 0.016 0.000 1.157 36 A CA 0.783 52.837 52.037 0.027 0.000 0.780 36 A CB 0.309 19.327 19.000 0.030 0.000 0.828 36 A HN 0.228 nan 8.150 nan 0.000 0.476 37 V N -4.940 114.978 119.914 0.005 0.000 3.380 37 V HA 0.271 4.383 4.120 -0.013 0.000 0.277 37 V C -0.867 175.188 176.094 -0.066 0.000 1.590 37 V CA -0.279 62.010 62.300 -0.018 0.000 1.019 37 V CB 0.092 31.899 31.823 -0.027 0.000 0.828 37 V HN 0.121 nan 8.190 nan 0.000 0.427 38 D N 3.011 123.362 120.400 -0.082 0.000 2.280 38 D HA 0.688 5.320 4.640 -0.013 0.000 0.236 38 D C 0.604 176.802 176.300 -0.170 0.000 1.082 38 D CA 0.534 54.416 54.000 -0.198 0.000 0.834 38 D CB 1.905 42.547 40.800 -0.263 0.000 1.100 38 D HN 0.561 nan 8.370 nan 0.000 0.486 39 A N 4.162 126.845 122.820 -0.228 0.000 2.609 39 A HA 0.177 4.489 4.320 -0.013 0.000 0.232 39 A C -1.901 175.639 177.584 -0.073 0.000 1.041 39 A CA -0.405 51.540 52.037 -0.153 0.000 0.753 39 A CB -0.472 18.389 19.000 -0.232 0.000 0.966 39 A HN 0.335 nan 8.150 nan 0.000 0.510 40 P HA 0.186 nan 4.420 nan 0.000 0.272 40 P C -0.118 177.222 177.300 0.067 0.000 1.248 40 P CA -0.117 63.003 63.100 0.032 0.000 0.799 40 P CB 0.404 32.120 31.700 0.026 0.000 0.997 41 S N -0.712 115.027 115.700 0.065 0.000 2.690 41 S HA 0.425 4.887 4.470 -0.013 0.000 0.291 41 S C -0.300 174.262 174.600 -0.062 0.000 1.138 41 S CA -0.719 57.484 58.200 0.005 0.000 1.013 41 S CB 0.351 63.506 63.200 -0.075 0.000 1.053 41 S HN 0.492 nan 8.310 nan 0.000 0.539 42 W N 0.845 122.169 121.300 0.040 0.000 2.079 42 W HA 0.531 5.183 4.660 -0.014 0.000 0.354 42 W C -0.765 175.778 176.519 0.040 0.000 1.302 42 W CA -0.431 56.929 57.345 0.025 0.000 1.281 42 W CB -0.161 29.302 29.460 0.005 0.000 1.165 42 W HN 0.411 nan 8.180 nan 0.000 0.603 43 K N 1.314 121.947 120.400 0.389 0.000 2.464 43 K HA 0.618 4.930 4.320 -0.013 0.000 0.253 43 K C -1.048 175.765 176.600 0.355 0.000 0.933 43 K CA -0.952 55.484 56.287 0.248 0.000 0.801 43 K CB 2.637 35.189 32.500 0.086 0.000 1.271 43 K HN 0.364 nan 8.250 nan 0.000 0.430 44 I N 2.346 123.108 120.570 0.321 0.000 2.468 44 I HA 0.189 4.351 4.170 -0.013 0.000 0.284 44 I C -0.890 175.343 176.117 0.194 0.000 1.038 44 I CA -0.750 60.705 61.300 0.258 0.000 1.083 44 I CB 1.972 40.149 38.000 0.296 0.000 1.223 44 I HN 0.474 nan 8.210 nan 0.000 0.443 45 E N 5.301 125.564 120.200 0.105 0.000 2.130 45 E HA 0.645 4.987 4.350 -0.013 0.000 0.284 45 E C -0.577 176.075 176.600 0.087 0.000 1.018 45 E CA -0.127 56.304 56.400 0.052 0.000 0.817 45 E CB 1.440 31.148 29.700 0.013 0.000 1.078 45 E HN 0.640 nan 8.360 nan 0.000 0.396 46 A N 3.595 126.508 122.820 0.155 0.000 2.455 46 A HA 0.572 4.884 4.320 -0.013 0.000 0.300 46 A C -0.502 177.174 177.584 0.152 0.000 1.040 46 A CA -0.826 51.300 52.037 0.149 0.000 0.697 46 A CB 0.936 20.028 19.000 0.153 0.000 1.265 46 A HN 0.703 nan 8.150 nan 0.000 0.407 47 R N 1.095 121.634 120.500 0.065 0.000 3.158 47 R HA -0.220 4.112 4.340 -0.013 0.000 0.244 47 R C 1.122 177.447 176.300 0.042 0.000 0.900 47 R CA 1.200 57.335 56.100 0.058 0.000 0.618 47 R CB -1.718 28.630 30.300 0.079 0.000 1.061 47 R HN 2.501 nan 8.270 nan 0.000 0.471 48 G N -0.361 108.443 108.800 0.007 0.000 2.168 48 G HA2 -0.370 3.581 3.960 -0.013 0.000 0.257 48 G HA3 -0.370 3.581 3.960 -0.013 0.000 0.257 48 G C 0.006 174.852 174.900 -0.089 0.000 0.997 48 G CA 1.147 46.230 45.100 -0.028 0.000 0.708 48 G HN 0.471 nan 8.290 nan 0.000 0.520 49 K N -1.018 119.292 120.400 -0.149 0.000 2.480 49 K HA 0.665 4.977 4.320 -0.013 0.000 0.258 49 K C -0.949 175.316 176.600 -0.557 0.000 0.990 49 K CA -0.719 55.328 56.287 -0.401 0.000 0.857 49 K CB 1.864 33.997 32.500 -0.612 0.000 1.384 49 K HN 0.033 nan 8.250 nan 0.000 0.446 50 T N 1.723 115.849 114.554 -0.713 0.000 2.809 50 T HA 0.512 4.854 4.350 -0.013 0.000 0.284 50 T C -1.104 173.111 174.700 -0.809 0.000 0.992 50 T CA -0.578 61.191 62.100 -0.552 0.000 0.957 50 T CB 0.113 68.817 68.868 -0.274 0.000 0.942 50 T HN 0.224 nan 8.240 nan 0.000 0.439 51 F N 1.586 121.319 119.950 -0.362 0.000 2.469 51 F HA 0.708 5.227 4.527 -0.013 0.000 0.332 51 F C 0.801 176.364 175.800 -0.394 0.000 1.103 51 F CA -0.819 56.774 58.000 -0.679 0.000 0.979 51 F CB 2.103 40.297 39.000 -1.343 0.000 1.137 51 F HN 0.384 nan 8.300 nan 0.000 0.463 52 T N 4.046 118.508 114.554 -0.153 0.000 2.956 52 T HA 0.506 4.848 4.350 -0.013 0.000 0.312 52 T C -2.984 171.679 174.700 -0.061 0.000 1.151 52 T CA -1.786 60.144 62.100 -0.283 0.000 1.024 52 T CB 1.703 70.446 68.868 -0.210 0.000 1.140 52 T HN 0.384 nan 8.240 nan 0.000 0.473 53 P HA 0.436 nan 4.420 nan 0.000 0.274 53 P C -2.785 174.523 177.300 0.012 0.000 1.237 53 P CA -1.419 61.636 63.100 -0.074 0.000 0.793 53 P CB -0.512 31.036 31.700 -0.254 0.000 0.977 54 P HA 0.171 nan 4.420 nan 0.000 0.271 54 P C 0.323 177.592 177.300 -0.053 0.000 1.216 54 P CA -0.037 63.064 63.100 0.002 0.000 0.776 54 P CB 0.283 31.964 31.700 -0.031 0.000 0.881 55 R N 2.771 123.200 120.500 -0.118 0.000 4.902 55 R HA 0.131 4.463 4.340 -0.013 0.000 0.201 55 R C 0.432 176.309 176.300 -0.706 0.000 2.020 55 R CA 0.408 56.346 56.100 -0.270 0.000 1.674 55 R CB -0.655 29.627 30.300 -0.030 0.000 1.349 55 R HN 0.487 nan 8.270 nan 0.000 0.813 56 K N -0.131 119.752 120.400 -0.863 0.000 2.579 56 K HA 0.203 4.515 4.320 -0.013 0.000 0.284 56 K C -0.651 175.595 176.600 -0.589 0.000 0.990 56 K CA -0.500 55.313 56.287 -0.789 0.000 0.880 56 K CB 1.760 34.053 32.500 -0.345 0.000 1.488 56 K HN 0.108 nan 8.250 nan 0.000 0.425 57 T N -1.633 112.690 114.554 -0.385 0.000 2.889 57 T HA 0.709 5.051 4.350 -0.013 0.000 0.278 57 T C -0.136 174.545 174.700 -0.032 0.000 0.995 57 T CA -0.498 61.556 62.100 -0.077 0.000 0.966 57 T CB 1.284 70.126 68.868 -0.043 0.000 1.237 57 T HN 0.641 nan 8.240 nan 0.000 0.591 58 S N -0.462 115.290 115.700 0.085 0.000 2.618 58 S HA 0.796 5.258 4.470 -0.013 0.000 0.277 58 S C -0.797 173.836 174.600 0.056 0.000 1.138 58 S CA -1.056 57.193 58.200 0.082 0.000 0.844 58 S CB 1.144 64.450 63.200 0.176 0.000 1.127 58 S HN 1.333 nan 8.310 nan 0.000 0.474 59 I N -1.796 118.814 120.570 0.067 0.000 2.969 59 I HA 0.939 5.101 4.170 -0.013 0.000 0.307 59 I C -0.295 175.848 176.117 0.043 0.000 1.149 59 I CA -1.601 59.686 61.300 -0.021 0.000 1.008 59 I CB 1.548 39.502 38.000 -0.077 0.000 1.232 59 I HN 0.902 nan 8.210 nan 0.000 0.435 60 A N 3.592 126.274 122.820 -0.230 0.000 2.252 60 A HA 0.723 5.035 4.320 -0.013 0.000 0.305 60 A C -1.971 175.396 177.584 -0.362 0.000 1.097 60 A CA -1.653 50.131 52.037 -0.422 0.000 0.849 60 A CB -0.004 18.346 19.000 -1.084 0.000 1.142 60 A HN 0.703 nan 8.150 nan 0.000 0.499 61 P HA -0.222 nan 4.420 nan 0.000 0.215 61 P C 0.923 178.189 177.300 -0.057 0.000 1.157 61 P CA 2.225 65.299 63.100 -0.042 0.000 0.874 61 P CB -0.284 31.517 31.700 0.168 0.000 0.790 62 Y N -2.022 118.325 120.300 0.078 0.000 2.384 62 Y HA -0.081 4.461 4.550 -0.013 0.000 0.289 62 Y C 1.898 177.890 175.900 0.154 0.000 1.152 62 Y CA 1.239 59.386 58.100 0.080 0.000 1.258 62 Y CB -2.369 36.117 38.460 0.043 0.000 0.979 62 Y HN -0.133 nan 8.280 nan 0.000 0.549 63 T N 0.184 114.768 114.554 0.050 0.000 3.009 63 T HA 0.127 4.469 4.350 -0.013 0.000 0.258 63 T C 2.220 176.993 174.700 0.122 0.000 1.063 63 T CA 0.840 63.009 62.100 0.115 0.000 1.139 63 T CB -0.376 68.465 68.868 -0.045 0.000 0.890 63 T HN 0.536 nan 8.240 nan 0.000 0.471 64 A N 1.202 124.057 122.820 0.058 0.000 1.972 64 A HA 0.167 4.479 4.320 -0.013 0.000 0.219 64 A C 2.093 179.758 177.584 0.136 0.000 1.169 64 A CA 1.556 53.638 52.037 0.075 0.000 0.635 64 A CB -0.670 18.354 19.000 0.040 0.000 0.810 64 A HN 0.499 nan 8.150 nan 0.000 0.446 65 G N -2.803 106.099 108.800 0.170 0.000 3.899 65 G HA2 0.315 4.267 3.960 -0.013 0.000 0.293 65 G HA3 0.315 4.267 3.960 -0.013 0.000 0.293 65 G C 0.624 175.576 174.900 0.086 0.000 1.054 65 G CA 0.065 45.300 45.100 0.224 0.000 0.846 65 G HN 0.283 nan 8.290 nan 0.000 0.525 66 F N 1.368 121.299 119.950 -0.032 0.000 2.216 66 F HA -0.004 4.515 4.527 -0.013 0.000 0.300 66 F C 2.449 178.112 175.800 -0.230 0.000 1.085 66 F CA 1.590 59.523 58.000 -0.111 0.000 1.326 66 F CB 0.272 39.212 39.000 -0.100 0.000 1.027 66 F HN 0.206 nan 8.300 nan 0.000 0.497 67 K N 0.170 120.476 120.400 -0.158 0.000 2.113 67 K HA -0.227 4.085 4.320 -0.013 0.000 0.208 67 K C 2.123 178.518 176.600 -0.341 0.000 1.047 67 K CA 1.769 57.906 56.287 -0.251 0.000 0.928 67 K CB -0.356 32.138 32.500 -0.010 0.000 0.716 67 K HN 0.410 nan 8.250 nan 0.000 0.446 68 S N -0.162 115.241 115.700 -0.495 0.000 2.507 68 S HA -0.097 4.365 4.470 -0.013 0.000 0.235 68 S C 1.755 176.081 174.600 -0.457 0.000 0.988 68 S CA 0.886 58.668 58.200 -0.697 0.000 0.944 68 S CB -0.135 62.154 63.200 -1.518 0.000 0.762 68 S HN 0.307 nan 8.310 nan 0.000 0.526 69 M N 0.324 119.609 119.600 -0.524 0.000 2.447 69 M HA 0.293 4.765 4.480 -0.013 0.000 0.266 69 M C 1.927 178.122 176.300 -0.175 0.000 1.120 69 M CA 0.677 55.716 55.300 -0.434 0.000 1.166 69 M CB -0.331 31.780 32.600 -0.815 0.000 1.349 69 M HN 0.265 nan 8.290 nan 0.000 0.463 70 I N -0.575 119.719 120.570 -0.460 0.000 2.226 70 I HA -0.262 3.900 4.170 -0.013 0.000 0.245 70 I C 0.992 176.911 176.117 -0.330 0.000 1.100 70 I CA 1.437 62.477 61.300 -0.434 0.000 1.374 70 I CB -0.189 37.380 38.000 -0.719 0.000 1.057 70 I HN 0.242 nan 8.210 nan 0.000 0.413 71 Y N 0.468 120.712 120.300 -0.094 0.000 2.683 71 Y HA 0.266 4.808 4.550 -0.014 0.000 0.297 71 Y C 1.177 177.051 175.900 -0.043 0.000 1.147 71 Y CA -0.799 57.265 58.100 -0.060 0.000 1.274 71 Y CB -0.486 37.937 38.460 -0.062 0.000 1.143 71 Y HN -0.095 nan 8.280 nan 0.000 0.527 72 S N 1.489 117.255 115.700 0.110 0.000 2.562 72 S HA -0.050 4.412 4.470 -0.013 0.000 0.281 72 S C 1.419 176.088 174.600 0.115 0.000 1.333 72 S CA -0.221 58.043 58.200 0.106 0.000 1.052 72 S CB 0.493 63.809 63.200 0.194 0.000 0.884 72 S HN 0.645 nan 8.310 nan 0.000 0.506 73 D N 4.181 124.628 120.400 0.078 0.000 2.348 73 D HA -0.105 4.527 4.640 -0.013 0.000 0.216 73 D C 1.348 177.716 176.300 0.113 0.000 0.970 73 D CA 0.659 54.687 54.000 0.046 0.000 0.889 73 D CB -0.078 40.726 40.800 0.008 0.000 0.912 73 D HN 0.563 nan 8.370 nan 0.000 0.524 74 L N -0.114 121.241 121.223 0.220 0.000 2.611 74 L HA 0.148 4.480 4.340 -0.013 0.000 0.229 74 L C 0.977 178.090 176.870 0.405 0.000 1.137 74 L CA -0.527 54.545 54.840 0.386 0.000 0.901 74 L CB -0.060 42.189 42.059 0.316 0.000 1.098 74 L HN -0.161 nan 8.230 nan 0.000 0.456 75 R N 1.452 122.111 120.500 0.266 0.000 2.537 75 R HA 0.120 4.452 4.340 -0.013 0.000 0.280 75 R C -0.149 176.161 176.300 0.016 0.000 1.058 75 R CA 0.072 56.201 56.100 0.048 0.000 1.057 75 R CB 0.130 30.410 30.300 -0.032 0.000 0.973 75 R HN 0.050 nan 8.270 nan 0.000 0.438 76 I N 9.014 129.536 120.570 -0.080 0.000 2.664 76 I HA 0.003 4.165 4.170 -0.013 0.000 0.284 76 I C -1.338 174.651 176.117 -0.213 0.000 1.154 76 I CA -1.308 59.928 61.300 -0.106 0.000 1.402 76 I CB 0.993 38.906 38.000 -0.146 0.000 1.395 76 I HN 0.651 nan 8.210 nan 0.000 0.545 77 P HA -0.114 nan 4.420 nan 0.000 0.215 77 P C -0.946 176.075 177.300 -0.464 0.000 1.157 77 P CA 1.514 64.274 63.100 -0.567 0.000 0.868 77 P CB 0.143 31.188 31.700 -1.092 0.000 0.788 78 Y N -8.039 112.199 120.300 -0.103 0.000 2.852 78 Y HA 0.542 5.084 4.550 -0.013 0.000 0.350 78 Y C -3.282 172.433 175.900 -0.309 0.000 1.272 78 Y CA -3.776 54.213 58.100 -0.185 0.000 1.086 78 Y CB -0.870 37.503 38.460 -0.145 0.000 1.408 78 Y HN -0.397 nan 8.280 nan 0.000 0.447 79 P HA 0.205 nan 4.420 nan 0.000 0.262 79 P C -0.818 176.450 177.300 -0.054 0.000 1.182 79 P CA 0.755 63.623 63.100 -0.388 0.000 0.761 79 P CB 0.304 31.607 31.700 -0.661 0.000 0.795 80 M N 2.727 122.291 119.600 -0.061 0.000 2.602 80 M HA 0.470 4.942 4.480 -0.013 0.000 0.312 80 M C -0.026 176.364 176.300 0.151 0.000 1.181 80 M CA -0.614 54.729 55.300 0.072 0.000 0.910 80 M CB 2.778 35.359 32.600 -0.032 0.000 1.723 80 M HN 0.117 nan 8.290 nan 0.000 0.459 81 K N 1.254 121.828 120.400 0.290 0.000 2.426 81 K HA 0.516 4.828 4.320 -0.013 0.000 0.251 81 K C -1.329 175.466 176.600 0.325 0.000 0.941 81 K CA -0.819 55.654 56.287 0.309 0.000 0.808 81 K CB 2.418 35.045 32.500 0.212 0.000 1.265 81 K HN 0.752 nan 8.250 nan 0.000 0.432 82 R N 3.320 123.916 120.500 0.159 0.000 2.267 82 R HA 0.113 4.445 4.340 -0.013 0.000 0.319 82 R C 0.483 176.777 176.300 -0.010 0.000 1.067 82 R CA 0.107 56.067 56.100 -0.234 0.000 0.936 82 R CB 0.635 30.788 30.300 -0.244 0.000 1.006 82 R HN 0.673 nan 8.270 nan 0.000 0.452 83 K N 1.285 121.641 120.400 -0.073 0.000 2.089 83 K HA -0.183 4.129 4.320 -0.013 0.000 0.210 83 K C 1.564 178.175 176.600 0.019 0.000 1.048 83 K CA 2.246 58.530 56.287 -0.004 0.000 0.926 83 K CB -0.032 32.455 32.500 -0.021 0.000 0.714 83 K HN 0.693 nan 8.250 nan 0.000 0.448 84 S N 0.317 116.024 115.700 0.012 0.000 2.607 84 S HA -0.050 4.412 4.470 -0.013 0.000 0.224 84 S C 0.311 174.979 174.600 0.113 0.000 0.969 84 S CA -0.184 58.041 58.200 0.042 0.000 0.927 84 S CB -0.371 62.845 63.200 0.027 0.000 0.772 84 S HN 0.229 nan 8.310 nan 0.000 0.533 85 F N 2.951 122.902 119.950 0.001 0.000 2.385 85 F HA 0.551 5.069 4.527 -0.014 0.000 0.360 85 F C -0.624 175.204 175.800 0.047 0.000 1.122 85 F CA -1.465 56.562 58.000 0.046 0.000 1.090 85 F CB 1.030 40.082 39.000 0.087 0.000 1.150 85 F HN -0.017 nan 8.300 nan 0.000 0.472 86 D N 8.675 128.641 120.400 -0.724 0.000 2.471 86 D HA 0.331 4.963 4.640 -0.013 0.000 0.245 86 D C -2.223 173.599 176.300 -0.798 0.000 1.116 86 D CA -2.273 51.352 54.000 -0.625 0.000 0.853 86 D CB 2.481 43.119 40.800 -0.270 0.000 1.123 86 D HN 0.228 nan 8.370 nan 0.000 0.540 87 P HA -0.076 nan 4.420 nan 0.000 0.216 87 P C -0.002 177.165 177.300 -0.221 0.000 1.150 87 P CA 1.175 64.000 63.100 -0.459 0.000 0.843 87 P CB 0.296 31.847 31.700 -0.248 0.000 0.787 88 N N -1.802 116.787 118.700 -0.186 0.000 2.273 88 N HA 0.286 5.018 4.740 -0.013 0.000 0.231 88 N C 0.711 176.170 175.510 -0.085 0.000 1.134 88 N CA 0.066 53.056 53.050 -0.100 0.000 0.856 88 N CB 0.731 39.176 38.487 -0.071 0.000 1.068 88 N HN 0.118 nan 8.380 nan 0.000 0.510 89 G N -0.609 108.123 108.800 -0.112 0.000 3.255 89 G HA2 0.149 4.101 3.960 -0.013 0.000 0.161 89 G HA3 0.149 4.101 3.960 -0.013 0.000 0.161 89 G C -1.163 173.698 174.900 -0.065 0.000 1.173 89 G CA -0.414 44.641 45.100 -0.074 0.000 1.106 89 G HN -0.081 nan 8.290 nan 0.000 0.650 90 E N 1.139 121.307 120.200 -0.054 0.000 2.257 90 E HA 0.279 4.621 4.350 -0.013 0.000 0.278 90 E C 0.854 177.436 176.600 -0.029 0.000 1.049 90 E CA -0.168 56.221 56.400 -0.019 0.000 0.876 90 E CB 1.701 31.399 29.700 -0.003 0.000 1.035 90 E HN 0.412 nan 8.360 nan 0.000 0.419 91 R N 2.041 122.565 120.500 0.040 0.000 2.246 91 R HA 0.051 4.383 4.340 -0.013 0.000 0.199 91 R C -0.148 176.302 176.300 0.249 0.000 0.984 91 R CA -0.227 55.970 56.100 0.161 0.000 1.015 91 R CB 0.092 30.574 30.300 0.304 0.000 0.930 91 R HN 0.449 nan 8.270 nan 0.000 0.475 92 N N 1.159 119.946 118.700 0.145 0.000 2.666 92 N HA -0.125 4.607 4.740 -0.013 0.000 0.274 92 N C -2.221 173.383 175.510 0.157 0.000 1.043 92 N CA 0.389 53.514 53.050 0.125 0.000 0.782 92 N CB -0.501 38.043 38.487 0.096 0.000 0.912 92 N HN 0.198 nan 8.380 nan 0.000 0.556 93 P HA -0.181 nan 4.420 nan 0.000 0.218 93 P C 1.694 179.080 177.300 0.142 0.000 1.148 93 P CA 1.133 64.333 63.100 0.166 0.000 0.822 93 P CB 0.155 31.942 31.700 0.145 0.000 0.784 94 Q N -0.081 119.784 119.800 0.108 0.000 2.541 94 Q HA -0.076 4.256 4.340 -0.013 0.000 0.215 94 Q C 1.309 177.368 176.000 0.098 0.000 0.977 94 Q CA 1.226 57.088 55.803 0.098 0.000 0.934 94 Q CB -1.058 27.721 28.738 0.069 0.000 0.988 94 Q HN 0.341 nan 8.270 nan 0.000 0.521 95 L N 0.351 121.631 121.223 0.094 0.000 2.640 95 L HA 0.268 4.600 4.340 -0.013 0.000 0.230 95 L C 0.632 177.531 176.870 0.049 0.000 1.123 95 L CA -0.341 54.536 54.840 0.062 0.000 0.900 95 L CB 0.193 42.279 42.059 0.045 0.000 1.146 95 L HN -0.019 nan 8.230 nan 0.000 0.484 96 R N 0.963 121.524 120.500 0.101 0.000 2.484 96 R HA 0.201 4.533 4.340 -0.013 0.000 0.293 96 R C 1.118 177.459 176.300 0.069 0.000 1.023 96 R CA 0.769 56.930 56.100 0.101 0.000 1.037 96 R CB 0.172 30.606 30.300 0.223 0.000 0.951 96 R HN 0.293 nan 8.270 nan 0.000 0.418 97 G N 1.773 110.462 108.800 -0.186 0.000 2.143 97 G HA2 -0.369 3.583 3.960 -0.013 0.000 0.248 97 G HA3 -0.369 3.583 3.960 -0.013 0.000 0.248 97 G C 0.871 175.645 174.900 -0.210 0.000 0.991 97 G CA 0.327 45.131 45.100 -0.494 0.000 0.689 97 G HN 0.740 nan 8.290 nan 0.000 0.522 98 A N -0.058 122.700 122.820 -0.104 0.000 1.930 98 A HA 0.336 4.648 4.320 -0.013 0.000 0.217 98 A C 2.714 180.262 177.584 -0.060 0.000 1.175 98 A CA 2.159 54.166 52.037 -0.049 0.000 0.627 98 A CB -0.763 18.221 19.000 -0.026 0.000 0.815 98 A HN 1.561 nan 8.150 nan 0.000 0.443 99 G N -0.605 108.147 108.800 -0.080 0.000 2.422 99 G HA2 -0.052 3.900 3.960 -0.013 0.000 0.218 99 G HA3 -0.052 3.900 3.960 -0.013 0.000 0.218 99 G C 1.417 176.279 174.900 -0.064 0.000 1.140 99 G CA 1.068 46.143 45.100 -0.042 0.000 0.775 99 G HN 0.388 nan 8.290 nan 0.000 0.545 100 L N 1.228 122.363 121.223 -0.146 0.000 2.056 100 L HA 0.095 4.427 4.340 -0.013 0.000 0.207 100 L C 2.741 179.540 176.870 -0.119 0.000 1.078 100 L CA 1.708 56.437 54.840 -0.184 0.000 0.749 100 L CB -0.548 41.307 42.059 -0.339 0.000 0.901 100 L HN 0.137 nan 8.230 nan 0.000 0.433 101 S N -0.272 115.381 115.700 -0.078 0.000 2.584 101 S HA -0.119 4.343 4.470 -0.013 0.000 0.240 101 S C 1.204 175.794 174.600 -0.015 0.000 0.975 101 S CA 1.101 59.288 58.200 -0.021 0.000 0.949 101 S CB -0.408 62.802 63.200 0.016 0.000 0.761 101 S HN 0.621 nan 8.310 nan 0.000 0.536 102 K N -0.089 120.297 120.400 -0.024 0.000 2.592 102 K HA 0.347 4.659 4.320 -0.013 0.000 0.203 102 K C -0.451 176.146 176.600 -0.005 0.000 1.070 102 K CA -0.301 55.982 56.287 -0.007 0.000 1.062 102 K CB 0.266 32.767 32.500 0.002 0.000 0.814 102 K HN -0.150 nan 8.250 nan 0.000 0.502 103 Q N 1.088 120.873 119.800 -0.024 0.000 2.481 103 Q HA -0.206 4.126 4.340 -0.013 0.000 0.272 103 Q C -1.062 174.953 176.000 0.025 0.000 1.157 103 Q CA 1.673 57.466 55.803 -0.016 0.000 0.935 103 Q CB -1.874 26.860 28.738 -0.006 0.000 1.338 103 Q HN 0.658 nan 8.270 nan 0.000 0.494 104 D N -2.555 117.865 120.400 0.034 0.000 2.978 104 D HA 0.285 4.917 4.640 -0.013 0.000 0.268 104 D C -2.183 174.188 176.300 0.118 0.000 1.252 104 D CA -1.738 52.321 54.000 0.097 0.000 0.771 104 D CB 0.904 41.758 40.800 0.090 0.000 1.361 104 D HN -0.151 nan 8.370 nan 0.000 0.558 105 P HA -0.133 nan 4.420 nan 0.000 0.214 105 P C 1.208 178.691 177.300 0.306 0.000 1.169 105 P CA 1.312 64.478 63.100 0.110 0.000 0.908 105 P CB -0.001 31.680 31.700 -0.031 0.000 0.791 106 W N 0.414 121.893 121.300 0.298 0.000 2.313 106 W HA -0.208 4.444 4.660 -0.014 0.000 0.293 106 W C 2.636 179.219 176.519 0.106 0.000 1.216 106 W CA 1.718 59.106 57.345 0.072 0.000 1.223 106 W CB -1.543 27.872 29.460 -0.074 0.000 1.138 106 W HN 0.040 nan 8.180 nan 0.000 0.535 107 S N -1.035 114.849 115.700 0.306 0.000 2.500 107 S HA -0.172 4.290 4.470 -0.013 0.000 0.239 107 S C 1.358 176.023 174.600 0.108 0.000 0.989 107 S CA 1.441 59.746 58.200 0.174 0.000 0.951 107 S CB -0.309 62.959 63.200 0.115 0.000 0.759 107 S HN 0.186 nan 8.310 nan 0.000 0.523 108 D N 0.143 120.602 120.400 0.100 0.000 2.317 108 D HA 0.157 4.789 4.640 -0.013 0.000 0.211 108 D C -0.366 175.730 176.300 -0.340 0.000 0.966 108 D CA 0.593 54.502 54.000 -0.152 0.000 0.876 108 D CB 0.106 40.719 40.800 -0.312 0.000 0.927 108 D HN 0.487 nan 8.370 nan 0.000 0.519 109 Y N 0.448 120.798 120.300 0.084 0.000 2.528 109 Y HA 0.343 4.885 4.550 -0.014 0.000 0.335 109 Y C 0.631 176.583 175.900 0.085 0.000 1.093 109 Y CA -1.124 57.024 58.100 0.081 0.000 1.134 109 Y CB 1.222 39.723 38.460 0.068 0.000 1.253 109 Y HN -0.224 nan 8.280 nan 0.000 0.478 110 E N 0.727 121.067 120.200 0.233 0.000 2.336 110 E HA 0.528 4.870 4.350 -0.013 0.000 0.267 110 E C -1.257 175.427 176.600 0.141 0.000 0.906 110 E CA -1.391 55.095 56.400 0.143 0.000 0.781 110 E CB 2.224 31.968 29.700 0.074 0.000 1.261 110 E HN 0.592 nan 8.360 nan 0.000 0.436 111 R N 2.061 122.585 120.500 0.040 0.000 2.441 111 R HA 0.460 4.792 4.340 -0.013 0.000 0.284 111 R C -0.271 175.967 176.300 -0.102 0.000 1.070 111 R CA -0.285 55.759 56.100 -0.093 0.000 1.047 111 R CB 0.462 30.454 30.300 -0.513 0.000 1.016 111 R HN 0.694 nan 8.270 nan 0.000 0.477 112 I N -0.357 120.153 120.570 -0.100 0.000 2.994 112 I HA 0.434 4.596 4.170 -0.013 0.000 0.306 112 I C -0.448 175.590 176.117 -0.132 0.000 1.195 112 I CA -1.145 60.104 61.300 -0.085 0.000 1.001 112 I CB 2.313 40.298 38.000 -0.026 0.000 1.244 112 I HN 0.676 nan 8.210 nan 0.000 0.437 113 S N 1.575 117.221 115.700 -0.090 0.000 2.614 113 S HA 0.266 4.728 4.470 -0.013 0.000 0.265 113 S C 0.323 174.889 174.600 -0.058 0.000 1.303 113 S CA -0.379 57.782 58.200 -0.064 0.000 1.000 113 S CB 0.805 64.008 63.200 0.006 0.000 0.935 113 S HN 0.883 nan 8.310 nan 0.000 0.551 114 W N 0.551 121.840 121.300 -0.018 0.000 2.358 114 W HA -0.064 4.588 4.660 -0.013 0.000 0.303 114 W C 2.244 178.719 176.519 -0.073 0.000 1.208 114 W CA 1.481 58.799 57.345 -0.045 0.000 1.274 114 W CB -0.392 29.038 29.460 -0.050 0.000 1.138 114 W HN 0.888 nan 8.180 nan 0.000 0.515 115 D N 0.001 120.513 120.400 0.186 0.000 2.117 115 D HA -0.258 4.374 4.640 -0.013 0.000 0.197 115 D C 1.928 178.256 176.300 0.047 0.000 0.987 115 D CA 1.798 55.848 54.000 0.084 0.000 0.829 115 D CB -0.157 40.681 40.800 0.064 0.000 0.961 115 D HN 0.270 nan 8.370 nan 0.000 0.460 116 E N -0.712 119.511 120.200 0.039 0.000 2.158 116 E HA -0.066 4.276 4.350 -0.013 0.000 0.191 116 E C 1.936 178.557 176.600 0.035 0.000 0.982 116 E CA 0.744 57.160 56.400 0.028 0.000 0.823 116 E CB -0.101 29.609 29.700 0.016 0.000 0.766 116 E HN 0.273 nan 8.360 nan 0.000 0.468 117 A N 0.847 123.679 122.820 0.021 0.000 1.858 117 A HA -0.201 4.111 4.320 -0.013 0.000 0.216 117 A C 2.505 180.130 177.584 0.067 0.000 1.190 117 A CA 2.428 54.482 52.037 0.029 0.000 0.617 117 A CB -1.384 17.575 19.000 -0.069 0.000 0.827 117 A HN 0.508 nan 8.150 nan 0.000 0.443 118 T N -2.435 112.124 114.554 0.008 0.000 2.915 118 T HA -0.114 4.228 4.350 -0.013 0.000 0.269 118 T C 1.208 175.917 174.700 0.014 0.000 1.071 118 T CA 1.642 63.666 62.100 -0.127 0.000 1.132 118 T CB -0.443 68.154 68.868 -0.452 0.000 0.878 118 T HN 0.344 nan 8.240 nan 0.000 0.479 119 D N 1.063 121.483 120.400 0.032 0.000 2.183 119 D HA 0.141 4.773 4.640 -0.013 0.000 0.203 119 D C 1.949 178.291 176.300 0.071 0.000 0.969 119 D CA 0.498 54.530 54.000 0.054 0.000 0.842 119 D CB -0.251 40.571 40.800 0.037 0.000 0.957 119 D HN 0.441 nan 8.370 nan 0.000 0.484 120 I N -0.050 120.565 120.570 0.074 0.000 2.202 120 I HA -0.205 3.957 4.170 -0.013 0.000 0.242 120 I C 2.220 178.351 176.117 0.024 0.000 1.091 120 I CA 0.601 61.930 61.300 0.048 0.000 1.368 120 I CB -0.182 37.876 38.000 0.097 0.000 1.058 120 I HN -0.092 nan 8.210 nan 0.000 0.410 121 V N 0.471 120.482 119.914 0.162 0.000 2.343 121 V HA -0.232 3.880 4.120 -0.013 0.000 0.247 121 V C 2.459 178.706 176.094 0.254 0.000 1.051 121 V CA 1.479 63.930 62.300 0.253 0.000 1.036 121 V CB -0.443 31.605 31.823 0.375 0.000 0.654 121 V HN 0.234 nan 8.190 nan 0.000 0.451 122 V N 0.298 120.398 119.914 0.311 0.000 2.295 122 V HA -0.279 3.833 4.120 -0.013 0.000 0.246 122 V C 2.738 178.924 176.094 0.154 0.000 1.049 122 V CA 2.092 64.559 62.300 0.278 0.000 1.024 122 V CB -1.135 30.837 31.823 0.248 0.000 0.648 122 V HN 0.567 nan 8.190 nan 0.000 0.447 123 A N -0.574 122.303 122.820 0.094 0.000 1.908 123 A HA -0.240 4.072 4.320 -0.013 0.000 0.218 123 A C 2.211 179.815 177.584 0.034 0.000 1.181 123 A CA 1.872 53.938 52.037 0.048 0.000 0.627 123 A CB -0.452 18.557 19.000 0.015 0.000 0.818 123 A HN 0.534 nan 8.150 nan 0.000 0.445 124 E N -0.155 120.039 120.200 -0.011 0.000 2.072 124 E HA -0.124 4.218 4.350 -0.013 0.000 0.191 124 E C 2.039 178.714 176.600 0.126 0.000 0.985 124 E CA 0.987 57.383 56.400 -0.006 0.000 0.801 124 E CB -0.388 29.177 29.700 -0.225 0.000 0.750 124 E HN 0.738 nan 8.360 nan 0.000 0.452 125 I N 1.781 122.451 120.570 0.167 0.000 2.142 125 I HA -0.294 3.868 4.170 -0.013 0.000 0.240 125 I C 1.929 178.119 176.117 0.122 0.000 1.078 125 I CA 1.054 62.473 61.300 0.198 0.000 1.343 125 I CB -0.363 37.779 38.000 0.238 0.000 1.046 125 I HN 0.037 nan 8.210 nan 0.000 0.405 126 N N 0.602 119.345 118.700 0.072 0.000 2.244 126 N HA -0.180 4.552 4.740 -0.013 0.000 0.183 126 N C 1.843 177.341 175.510 -0.020 0.000 1.016 126 N CA 0.953 53.984 53.050 -0.031 0.000 0.866 126 N CB -0.451 38.015 38.487 -0.034 0.000 0.980 126 N HN 0.361 nan 8.380 nan 0.000 0.430 127 R N 0.863 121.397 120.500 0.056 0.000 2.075 127 R HA 0.056 4.388 4.340 -0.013 0.000 0.232 127 R C 2.055 178.417 176.300 0.104 0.000 1.126 127 R CA 0.867 57.015 56.100 0.081 0.000 0.963 127 R CB -0.160 30.189 30.300 0.083 0.000 0.858 127 R HN 0.132 nan 8.270 nan 0.000 0.435 128 I N 0.800 121.466 120.570 0.161 0.000 2.286 128 I HA -0.223 3.939 4.170 -0.013 0.000 0.245 128 I C 2.256 178.502 176.117 0.215 0.000 1.104 128 I CA 1.284 62.741 61.300 0.261 0.000 1.397 128 I CB -0.151 38.041 38.000 0.321 0.000 1.072 128 I HN 0.151 nan 8.210 nan 0.000 0.417 129 K N -0.144 120.341 120.400 0.141 0.000 2.063 129 K HA -0.197 4.115 4.320 -0.013 0.000 0.208 129 K C 1.988 178.669 176.600 0.135 0.000 1.048 129 K CA 1.535 57.889 56.287 0.111 0.000 0.928 129 K CB -0.264 32.248 32.500 0.019 0.000 0.713 129 K HN 0.492 nan 8.250 nan 0.000 0.442 130 H N -1.250 117.848 119.070 0.045 0.000 2.502 130 H HA 0.063 4.611 4.556 -0.013 0.000 0.283 130 H C 1.774 177.062 175.328 -0.067 0.000 1.015 130 H CA 0.400 56.450 56.048 0.003 0.000 1.298 130 H CB 0.405 30.169 29.762 0.003 0.000 1.411 130 H HN 0.241 nan 8.280 nan 0.000 0.556 131 A N -0.186 122.615 122.820 -0.033 0.000 1.973 131 A HA 0.007 4.319 4.320 -0.013 0.000 0.210 131 A C 0.998 178.278 177.584 -0.507 0.000 1.200 131 A CA 0.600 52.416 52.037 -0.368 0.000 0.707 131 A CB 0.100 18.720 19.000 -0.633 0.000 0.862 131 A HN 0.312 nan 8.150 nan 0.000 0.461 132 Y N -1.427 118.950 120.300 0.129 0.000 2.494 132 Y HA 0.460 5.003 4.550 -0.013 0.000 0.271 132 Y C 1.170 177.151 175.900 0.135 0.000 1.113 132 Y CA -0.174 58.000 58.100 0.123 0.000 1.240 132 Y CB 0.348 38.886 38.460 0.130 0.000 1.268 132 Y HN 0.511 nan 8.280 nan 0.000 0.510 133 G N 0.396 109.358 108.800 0.271 0.000 2.570 133 G HA2 -0.107 3.845 3.960 -0.013 0.000 0.686 133 G HA3 -0.107 3.845 3.960 -0.013 0.000 0.686 133 G C -2.454 172.585 174.900 0.232 0.000 1.257 133 G CA -0.716 44.521 45.100 0.228 0.000 0.846 133 G HN -0.108 nan 8.290 nan 0.000 0.627 134 P HA -0.122 nan 4.420 nan 0.000 0.216 134 P C 2.292 179.708 177.300 0.193 0.000 1.150 134 P CA 2.553 65.762 63.100 0.181 0.000 0.843 134 P CB -0.033 31.751 31.700 0.140 0.000 0.787 135 S N -0.517 115.297 115.700 0.190 0.000 2.462 135 S HA -0.163 4.299 4.470 -0.013 0.000 0.243 135 S C 1.899 176.609 174.600 0.183 0.000 1.003 135 S CA 1.213 59.499 58.200 0.143 0.000 0.970 135 S CB -1.331 61.980 63.200 0.184 0.000 0.762 135 S HN 0.154 nan 8.310 nan 0.000 0.510 136 A N 0.691 123.644 122.820 0.221 0.000 2.208 136 A HA 0.431 4.743 4.320 -0.013 0.000 0.209 136 A C 0.867 178.582 177.584 0.218 0.000 1.161 136 A CA 0.000 52.161 52.037 0.206 0.000 0.782 136 A CB -0.418 18.722 19.000 0.233 0.000 0.816 136 A HN 0.626 nan 8.150 nan 0.000 0.477 137 I N 1.256 121.975 120.570 0.249 0.000 2.291 137 I HA 0.239 4.401 4.170 -0.013 0.000 0.290 137 I C -0.465 175.842 176.117 0.316 0.000 1.050 137 I CA -0.559 60.922 61.300 0.302 0.000 1.245 137 I CB 1.103 39.299 38.000 0.326 0.000 1.405 137 I HN 0.153 nan 8.210 nan 0.000 0.478 138 L N 6.418 127.804 121.223 0.271 0.000 2.350 138 L HA 0.577 4.909 4.340 -0.013 0.000 0.275 138 L C -0.023 177.118 176.870 0.453 0.000 1.099 138 L CA 0.635 55.601 54.840 0.210 0.000 0.808 138 L CB 1.507 43.463 42.059 -0.170 0.000 1.149 138 L HN 0.587 nan 8.230 nan 0.000 0.442 139 S N 2.671 118.693 115.700 0.537 0.000 2.533 139 S HA 0.758 5.220 4.470 -0.013 0.000 0.271 139 S C -1.076 173.953 174.600 0.716 0.000 1.143 139 S CA -0.284 58.305 58.200 0.647 0.000 0.891 139 S CB 1.372 64.764 63.200 0.320 0.000 1.105 139 S HN 0.956 nan 8.310 nan 0.000 0.468 140 T N 4.673 119.624 114.554 0.662 0.000 3.159 140 T HA 0.629 4.971 4.350 -0.013 0.000 0.343 140 T C -2.929 171.951 174.700 0.301 0.000 1.364 140 T CA -0.890 61.504 62.100 0.490 0.000 1.102 140 T CB 1.822 70.920 68.868 0.383 0.000 1.263 140 T HN 0.476 nan 8.240 nan 0.000 0.477 141 P HA 0.698 nan 4.420 nan 0.000 0.320 141 P C -0.528 176.840 177.300 0.113 0.000 1.341 141 P CA -0.261 62.836 63.100 -0.005 0.000 0.837 141 P CB 1.054 32.421 31.700 -0.556 0.000 2.074 142 S N -2.622 113.101 115.700 0.038 0.000 2.656 142 S HA 0.307 4.768 4.470 -0.013 0.000 0.273 142 S C 1.210 175.711 174.600 -0.166 0.000 1.168 142 S CA -0.275 57.850 58.200 -0.123 0.000 0.817 142 S CB 0.671 63.846 63.200 -0.042 0.000 1.146 142 S HN 0.243 nan 8.310 nan 0.000 0.475 143 S N 1.249 116.770 115.700 -0.297 0.000 2.368 143 S HA -0.101 4.361 4.470 -0.013 0.000 0.226 143 S C 0.567 175.038 174.600 -0.215 0.000 1.044 143 S CA 1.442 59.525 58.200 -0.194 0.000 1.062 143 S CB -0.418 62.656 63.200 -0.211 0.000 0.931 143 S HN 0.617 nan 8.310 nan 0.000 0.440 144 H N -0.403 118.767 119.070 0.167 0.000 2.595 144 H HA 0.574 5.122 4.556 -0.014 0.000 0.346 144 H C -0.159 175.275 175.328 0.177 0.000 1.181 144 H CA -0.311 55.899 56.048 0.269 0.000 1.242 144 H CB 1.341 31.294 29.762 0.319 0.000 1.652 144 H HN 0.269 nan 8.280 nan 0.000 0.548 145 H N 0.949 120.066 119.070 0.078 0.000 3.042 145 H HA 0.102 4.650 4.556 -0.013 0.000 0.346 145 H C -0.611 174.682 175.328 -0.058 0.000 1.294 145 H CA -0.672 55.266 56.048 -0.183 0.000 1.141 145 H CB 1.579 30.869 29.762 -0.787 0.000 1.872 145 H HN 0.404 nan 8.280 nan 0.000 0.541 146 M N 1.870 121.396 119.600 -0.122 0.000 2.248 146 M HA -0.128 4.344 4.480 -0.013 0.000 0.343 146 M C 0.862 177.379 176.300 0.362 0.000 1.243 146 M CA 0.577 55.961 55.300 0.139 0.000 1.025 146 M CB -0.357 32.264 32.600 0.034 0.000 1.759 146 M HN 0.426 nan 8.290 nan 0.000 0.452 147 W N 2.350 123.717 121.300 0.111 0.000 2.187 147 W HA 0.286 4.938 4.660 -0.014 0.000 0.348 147 W C 0.375 176.995 176.519 0.168 0.000 1.282 147 W CA 0.800 58.228 57.345 0.138 0.000 1.271 147 W CB 0.859 30.332 29.460 0.022 0.000 1.170 147 W HN 0.783 nan 8.180 nan 0.000 0.583 148 G N 3.432 112.158 108.800 -0.124 0.000 2.897 148 G HA2 -0.215 3.737 3.960 -0.013 0.000 0.392 148 G HA3 -0.215 3.737 3.960 -0.013 0.000 0.392 148 G C -0.087 174.776 174.900 -0.062 0.000 1.263 148 G CA -0.514 44.557 45.100 -0.048 0.000 1.185 148 G HN 0.514 nan 8.290 nan 0.000 0.573 149 N N 0.441 119.019 118.700 -0.203 0.000 2.025 149 N HA -0.137 4.595 4.740 -0.013 0.000 0.194 149 N C 2.657 178.087 175.510 -0.133 0.000 1.044 149 N CA 1.815 54.736 53.050 -0.214 0.000 0.851 149 N CB -0.192 38.071 38.487 -0.373 0.000 1.036 149 N HN 0.507 nan 8.380 nan 0.000 0.422 150 V N 0.007 119.789 119.914 -0.221 0.000 2.392 150 V HA -0.137 3.975 4.120 -0.013 0.000 0.249 150 V C 2.015 178.112 176.094 0.005 0.000 1.059 150 V CA 2.002 64.233 62.300 -0.115 0.000 1.051 150 V CB -1.013 30.744 31.823 -0.110 0.000 0.658 150 V HN 0.474 nan 8.190 nan 0.000 0.455 151 G N -2.811 106.030 108.800 0.068 0.000 3.042 151 G HA2 0.003 3.955 3.960 -0.013 0.000 0.212 151 G HA3 0.003 3.955 3.960 -0.013 0.000 0.212 151 G C 0.376 175.337 174.900 0.102 0.000 1.166 151 G CA -0.287 44.908 45.100 0.160 0.000 0.767 151 G HN 0.430 nan 8.290 nan 0.000 0.546 152 Y N 1.387 121.595 120.300 -0.152 0.000 2.394 152 Y HA 0.088 4.630 4.550 -0.013 0.000 0.351 152 Y C 2.345 177.981 175.900 -0.439 0.000 1.272 152 Y CA 0.097 57.902 58.100 -0.491 0.000 1.508 152 Y CB 0.770 39.076 38.460 -0.258 0.000 1.369 152 Y HN 0.190 nan 8.280 nan 0.000 0.639 153 R N 0.796 120.947 120.500 -0.582 0.000 2.285 153 R HA -0.109 4.223 4.340 -0.013 0.000 0.213 153 R C 0.727 176.754 176.300 -0.455 0.000 1.068 153 R CA 1.781 57.563 56.100 -0.531 0.000 1.004 153 R CB -0.479 29.391 30.300 -0.716 0.000 0.873 153 R HN 0.739 nan 8.270 nan 0.000 0.467 154 H N -0.377 118.707 119.070 0.024 0.000 2.547 154 H HA 0.126 4.674 4.556 -0.013 0.000 0.272 154 H C 1.430 176.935 175.328 0.295 0.000 0.971 154 H CA 0.936 57.118 56.048 0.223 0.000 1.245 154 H CB 0.697 30.653 29.762 0.323 0.000 1.440 154 H HN 0.292 nan 8.280 nan 0.000 0.540 155 S N -0.173 115.700 115.700 0.289 0.000 2.432 155 S HA -0.043 4.419 4.470 -0.013 0.000 0.203 155 S C 2.127 176.830 174.600 0.172 0.000 0.987 155 S CA 0.877 59.209 58.200 0.220 0.000 0.908 155 S CB -0.163 63.131 63.200 0.158 0.000 0.883 155 S HN 0.217 nan 8.310 nan 0.000 0.577 156 T N 1.061 115.720 114.554 0.175 0.000 2.701 156 T HA -0.029 4.313 4.350 -0.013 0.000 0.263 156 T C 1.540 176.387 174.700 0.245 0.000 1.040 156 T CA 1.660 63.940 62.100 0.299 0.000 1.147 156 T CB -0.699 68.432 68.868 0.438 0.000 0.865 156 T HN 0.518 nan 8.240 nan 0.000 0.426 157 Y N 1.116 121.395 120.300 -0.035 0.000 2.030 157 Y HA -0.246 4.296 4.550 -0.013 0.000 0.274 157 Y C 2.010 177.718 175.900 -0.319 0.000 1.153 157 Y CA 1.498 59.410 58.100 -0.313 0.000 1.115 157 Y CB -0.767 37.292 38.460 -0.668 0.000 0.969 157 Y HN 0.252 nan 8.280 nan 0.000 0.488 158 F N 0.012 119.949 119.950 -0.021 0.000 2.095 158 F HA -0.282 4.237 4.527 -0.013 0.000 0.298 158 F C 2.855 178.566 175.800 -0.147 0.000 1.104 158 F CA 1.380 59.303 58.000 -0.129 0.000 1.232 158 F CB -0.431 38.573 39.000 0.008 0.000 0.987 158 F HN 0.006 nan 8.300 nan 0.000 0.475 159 R N 0.010 120.625 120.500 0.191 0.000 2.096 159 R HA -0.259 4.073 4.340 -0.013 0.000 0.240 159 R C 2.226 178.643 176.300 0.195 0.000 1.139 159 R CA 2.107 58.324 56.100 0.195 0.000 0.952 159 R CB -0.620 29.812 30.300 0.220 0.000 0.854 159 R HN 0.324 nan 8.270 nan 0.000 0.436 160 F N 0.539 120.436 119.950 -0.088 0.000 2.074 160 F HA -0.138 4.381 4.527 -0.014 0.000 0.293 160 F C 2.144 177.560 175.800 -0.640 0.000 1.116 160 F CA 1.254 58.919 58.000 -0.558 0.000 1.212 160 F CB -0.194 38.008 39.000 -1.331 0.000 0.998 160 F HN -0.062 nan 8.300 nan 0.000 0.471 161 M N 0.689 119.731 119.600 -0.929 0.000 2.195 161 M HA -0.263 4.208 4.480 -0.013 0.000 0.260 161 M C 1.713 177.671 176.300 -0.570 0.000 1.066 161 M CA 1.524 56.134 55.300 -1.150 0.000 1.089 161 M CB -1.957 29.529 32.600 -1.856 0.000 1.377 161 M HN 0.361 nan 8.290 nan 0.000 0.411 162 N N -0.393 118.158 118.700 -0.249 0.000 2.453 162 N HA -0.059 4.673 4.740 -0.013 0.000 0.183 162 N C 1.323 176.761 175.510 -0.120 0.000 1.041 162 N CA 0.707 53.736 53.050 -0.034 0.000 0.900 162 N CB -0.015 38.452 38.487 -0.033 0.000 0.961 162 N HN 0.395 nan 8.380 nan 0.000 0.443 163 M N -0.595 118.835 119.600 -0.282 0.000 2.371 163 M HA 0.164 4.636 4.480 -0.013 0.000 0.246 163 M C 1.511 177.610 176.300 -0.334 0.000 1.103 163 M CA 0.142 55.290 55.300 -0.253 0.000 1.010 163 M CB 0.556 33.024 32.600 -0.220 0.000 1.457 163 M HN 0.197 nan 8.290 nan 0.000 0.486 164 M N -0.543 118.788 119.600 -0.449 0.000 3.101 164 M HA 0.293 4.765 4.480 -0.013 0.000 0.236 164 M C 1.042 177.282 176.300 -0.101 0.000 1.538 164 M CA 1.181 56.263 55.300 -0.363 0.000 1.309 164 M CB 0.024 32.218 32.600 -0.676 0.000 1.141 164 M HN 0.176 nan 8.290 nan 0.000 0.579 165 G N -0.150 108.651 108.800 0.001 0.000 3.414 165 G HA2 0.562 4.514 3.960 -0.013 0.000 0.189 165 G HA3 0.562 4.514 3.960 -0.013 0.000 0.189 165 G C -0.888 174.163 174.900 0.252 0.000 1.329 165 G CA -0.054 45.166 45.100 0.201 0.000 0.851 165 G HN 0.529 nan 8.290 nan 0.000 0.671 166 F N -2.960 116.963 119.950 -0.045 0.000 2.842 166 F HA 0.594 5.113 4.527 -0.014 0.000 0.319 166 F C -1.158 174.662 175.800 0.034 0.000 1.159 166 F CA -1.125 56.879 58.000 0.006 0.000 0.902 166 F CB 1.204 40.190 39.000 -0.023 0.000 1.311 166 F HN 0.355 nan 8.300 nan 0.000 0.453 167 T N 2.375 116.951 114.554 0.037 0.000 2.738 167 T HA 0.257 4.599 4.350 -0.013 0.000 0.298 167 T C -1.290 173.471 174.700 0.101 0.000 0.962 167 T CA -0.115 61.949 62.100 -0.061 0.000 0.972 167 T CB -0.061 68.831 68.868 0.039 0.000 0.928 167 T HN 0.533 nan 8.240 nan 0.000 0.474 168 Y N 2.909 123.068 120.300 -0.236 0.000 2.309 168 Y HA 0.503 5.045 4.550 -0.013 0.000 0.327 168 Y C 0.112 176.056 175.900 0.073 0.000 1.172 168 Y CA -1.982 56.162 58.100 0.073 0.000 1.280 168 Y CB 0.673 39.133 38.460 -0.001 0.000 1.234 168 Y HN 0.641 nan 8.280 nan 0.000 0.512 169 A N 5.861 128.489 122.820 -0.319 0.000 2.880 169 A HA 0.203 4.515 4.320 -0.013 0.000 0.328 169 A C -0.281 176.843 177.584 -0.768 0.000 1.440 169 A CA -0.648 51.162 52.037 -0.377 0.000 1.068 169 A CB -0.747 18.139 19.000 -0.190 0.000 1.163 169 A HN 0.758 nan 8.150 nan 0.000 0.510 170 D N 1.535 121.570 120.400 -0.608 0.000 2.472 170 D HA 0.014 4.646 4.640 -0.013 0.000 0.237 170 D C -0.010 176.122 176.300 -0.280 0.000 1.141 170 D CA 0.666 54.316 54.000 -0.584 0.000 0.875 170 D CB 0.453 41.151 40.800 -0.170 0.000 1.192 170 D HN 0.545 nan 8.370 nan 0.000 0.450 171 H N 2.047 121.027 119.070 -0.151 0.000 2.582 171 H HA 0.121 4.669 4.556 -0.013 0.000 0.345 171 H C 0.537 176.010 175.328 0.242 0.000 1.104 171 H CA -0.452 55.609 56.048 0.020 0.000 1.390 171 H CB 0.461 30.256 29.762 0.054 0.000 1.461 171 H HN 0.405 nan 8.280 nan 0.000 0.551 172 N N 3.345 122.275 118.700 0.384 0.000 2.525 172 N HA 0.054 4.786 4.740 -0.013 0.000 0.271 172 N C -2.547 173.217 175.510 0.424 0.000 1.194 172 N CA -1.644 51.637 53.050 0.386 0.000 0.964 172 N CB 0.985 39.663 38.487 0.318 0.000 1.126 172 N HN 0.297 nan 8.380 nan 0.000 0.452 173 P HA 0.032 nan 4.420 nan 0.000 0.231 173 P C -0.089 177.313 177.300 0.171 0.000 1.756 173 P CA -0.194 62.816 63.100 -0.149 0.000 0.990 173 P CB -0.284 30.978 31.700 -0.731 0.000 1.973 174 D N 0.323 120.824 120.400 0.168 0.000 2.160 174 D HA -0.252 4.380 4.640 -0.013 0.000 0.189 174 D C 1.469 177.723 176.300 -0.077 0.000 1.003 174 D CA 1.834 55.871 54.000 0.062 0.000 0.846 174 D CB -1.378 39.417 40.800 -0.008 0.000 0.949 174 D HN 0.135 nan 8.370 nan 0.000 0.446 175 S N -0.980 114.490 115.700 -0.384 0.000 2.400 175 S HA -0.105 4.357 4.470 -0.013 0.000 0.232 175 S C 1.453 175.639 174.600 -0.690 0.000 1.025 175 S CA 1.113 58.718 58.200 -0.992 0.000 0.993 175 S CB -0.396 61.534 63.200 -2.117 0.000 0.808 175 S HN 0.472 nan 8.310 nan 0.000 0.478 176 W N 1.422 122.721 121.300 -0.002 0.000 3.177 176 W HA 0.232 4.884 4.660 -0.013 0.000 0.309 176 W C 1.282 178.013 176.519 0.352 0.000 1.224 176 W CA -0.472 57.051 57.345 0.296 0.000 1.718 176 W CB -0.365 29.207 29.460 0.186 0.000 1.078 176 W HN 0.239 nan 8.180 nan 0.000 0.618 177 E N 0.893 121.373 120.200 0.467 0.000 2.517 177 E HA -0.307 4.035 4.350 -0.013 0.000 0.251 177 E C 2.178 179.127 176.600 0.581 0.000 0.990 177 E CA 2.451 59.171 56.400 0.532 0.000 1.133 177 E CB -1.422 28.501 29.700 0.372 0.000 1.088 177 E HN 0.304 nan 8.360 nan 0.000 0.516 178 G N 0.000 109.032 108.800 0.386 0.000 2.505 178 G HA2 -0.255 3.697 3.960 -0.013 0.000 0.220 178 G HA3 -0.255 3.697 3.960 -0.013 0.000 0.220 178 G C 1.362 176.355 174.900 0.154 0.000 1.145 178 G CA 1.254 46.473 45.100 0.198 0.000 0.761 178 G HN 0.339 nan 8.290 nan 0.000 0.571 179 W N -0.619 120.829 121.300 0.247 0.000 2.584 179 W HA 0.161 4.813 4.660 -0.013 0.000 0.264 179 W C 2.273 178.876 176.519 0.140 0.000 1.264 179 W CA 0.578 58.020 57.345 0.163 0.000 1.306 179 W CB -0.337 29.257 29.460 0.223 0.000 1.110 179 W HN 0.287 nan 8.180 nan 0.000 0.606 180 H N -1.281 117.967 119.070 0.296 0.000 2.317 180 H HA -0.108 4.440 4.556 -0.013 0.000 0.304 180 H C 0.903 176.160 175.328 -0.119 0.000 1.067 180 H CA 1.813 57.838 56.048 -0.039 0.000 1.352 180 H CB -0.638 28.987 29.762 -0.228 0.000 1.398 180 H HN 0.194 nan 8.280 nan 0.000 0.510 181 W N 0.382 121.860 121.300 0.296 0.000 3.256 181 W HA 0.278 4.931 4.660 -0.013 0.000 0.269 181 W C 1.966 178.631 176.519 0.243 0.000 1.310 181 W CA 0.425 57.923 57.345 0.255 0.000 1.673 181 W CB 0.286 29.923 29.460 0.295 0.000 1.115 181 W HN 0.274 nan 8.180 nan 0.000 0.686 182 G N -0.640 108.365 108.800 0.340 0.000 2.561 182 G HA2 0.124 4.076 3.960 -0.013 0.000 0.197 182 G HA3 0.124 4.076 3.960 -0.013 0.000 0.197 182 G C 1.574 176.522 174.900 0.081 0.000 1.250 182 G CA 0.347 45.581 45.100 0.223 0.000 0.703 182 G HN 0.140 nan 8.290 nan 0.000 0.625 183 G N 0.907 109.684 108.800 -0.039 0.000 2.448 183 G HA2 -0.191 3.761 3.960 -0.013 0.000 0.219 183 G HA3 -0.191 3.761 3.960 -0.013 0.000 0.219 183 G C 1.737 176.658 174.900 0.035 0.000 1.127 183 G CA 1.156 46.173 45.100 -0.138 0.000 0.766 183 G HN 0.346 nan 8.290 nan 0.000 0.552 184 M N -0.008 119.596 119.600 0.007 0.000 2.202 184 M HA -0.103 4.369 4.480 -0.013 0.000 0.262 184 M C 2.215 178.398 176.300 -0.195 0.000 1.063 184 M CA 1.263 56.490 55.300 -0.123 0.000 1.097 184 M CB -0.207 32.129 32.600 -0.440 0.000 1.382 184 M HN 0.312 nan 8.290 nan 0.000 0.413 185 H N -1.329 117.741 119.070 0.000 0.000 2.502 185 H HA -0.054 4.494 4.556 -0.013 0.000 0.283 185 H C 1.857 177.184 175.328 -0.001 0.000 1.015 185 H CA 1.357 57.401 56.048 -0.006 0.000 1.298 185 H CB -0.206 29.552 29.762 -0.006 0.000 1.411 185 H HN 0.514 nan 8.280 nan 0.000 0.556 186 M N 0.070 119.700 119.600 0.049 0.000 2.357 186 M HA -0.049 4.423 4.480 -0.013 0.000 0.266 186 M C 0.895 177.222 176.300 0.046 0.000 1.095 186 M CA 1.039 56.302 55.300 -0.062 0.000 1.156 186 M CB 0.451 32.863 32.600 -0.314 0.000 1.365 186 M HN 0.309 nan 8.290 nan 0.000 0.447 187 W N -0.636 120.594 121.300 -0.116 0.000 2.055 187 W HA 0.602 5.255 4.660 -0.013 0.000 0.293 187 W C 0.261 176.675 176.519 -0.175 0.000 0.886 187 W CA -0.159 57.109 57.345 -0.128 0.000 1.384 187 W CB -1.161 28.256 29.460 -0.072 0.000 1.068 187 W HN 0.413 nan 8.180 nan 0.000 0.513 188 G N 2.100 110.969 108.800 0.115 0.000 2.552 188 G HA2 -0.337 3.615 3.960 -0.013 0.000 0.267 188 G HA3 -0.337 3.615 3.960 -0.013 0.000 0.267 188 G C 0.375 175.069 174.900 -0.344 0.000 1.174 188 G CA 0.699 45.694 45.100 -0.174 0.000 0.955 188 G HN 0.549 nan 8.290 nan 0.000 0.546 189 F N 0.962 120.390 119.950 -0.871 0.000 3.090 189 F HA -0.232 4.287 4.527 -0.013 0.000 0.282 189 F C 2.260 177.341 175.800 -1.198 0.000 0.923 189 F CA 1.617 58.647 58.000 -1.617 0.000 0.977 189 F CB -1.752 36.498 39.000 -1.250 0.000 0.954 189 F HN 1.213 nan 8.300 nan 0.000 0.695 190 S N -0.519 114.811 115.700 -0.617 0.000 2.399 190 S HA -0.240 4.222 4.470 -0.013 0.000 0.231 190 S C 1.584 176.036 174.600 -0.247 0.000 1.022 190 S CA 1.165 59.162 58.200 -0.339 0.000 0.983 190 S CB -0.829 62.258 63.200 -0.188 0.000 0.803 190 S HN 0.731 nan 8.310 nan 0.000 0.480 191 W N 1.503 122.764 121.300 -0.065 0.000 2.611 191 W HA 0.263 4.915 4.660 -0.013 0.000 0.251 191 W C 1.726 178.199 176.519 -0.078 0.000 1.265 191 W CA 0.167 57.491 57.345 -0.034 0.000 1.295 191 W CB -0.285 29.187 29.460 0.019 0.000 1.129 191 W HN 0.103 nan 8.180 nan 0.000 0.630 192 R N 0.697 120.836 120.500 -0.602 0.000 2.509 192 R HA 0.273 4.605 4.340 -0.013 0.000 0.300 192 R C 0.574 176.584 176.300 -0.483 0.000 0.985 192 R CA -0.171 55.652 56.100 -0.461 0.000 1.092 192 R CB -0.150 29.809 30.300 -0.570 0.000 1.237 192 R HN 0.180 nan 8.270 nan 0.000 0.546 193 L N 0.233 121.152 121.223 -0.506 0.000 3.737 193 L HA -0.319 4.013 4.340 -0.013 0.000 0.418 193 L C 0.800 177.533 176.870 -0.228 0.000 1.216 193 L CA 0.801 55.332 54.840 -0.516 0.000 0.915 193 L CB -1.774 39.602 42.059 -1.138 0.000 1.834 193 L HN 0.647 nan 8.230 nan 0.000 0.943 194 G N -2.490 106.213 108.800 -0.161 0.000 2.213 194 G HA2 -0.236 3.716 3.960 -0.013 0.000 0.226 194 G HA3 -0.236 3.716 3.960 -0.013 0.000 0.226 194 G C 0.241 175.263 174.900 0.203 0.000 0.992 194 G CA 0.172 45.374 45.100 0.169 0.000 0.632 194 G HN 0.368 nan 8.290 nan 0.000 0.511 195 N N 2.096 120.680 118.700 -0.193 0.000 2.483 195 N HA 0.550 5.282 4.740 -0.013 0.000 0.269 195 N C -2.178 172.763 175.510 -0.947 0.000 1.209 195 N CA -1.197 51.535 53.050 -0.531 0.000 0.969 195 N CB 1.478 39.621 38.487 -0.573 0.000 1.173 195 N HN 0.258 nan 8.380 nan 0.000 0.475 196 P HA 0.184 nan 4.420 nan 0.000 0.280 196 P C -0.567 176.150 177.300 -0.972 0.000 1.272 196 P CA -0.374 61.823 63.100 -1.505 0.000 0.819 196 P CB 1.177 32.404 31.700 -0.789 0.000 1.122 197 E N -0.077 119.663 120.200 -0.766 0.000 2.392 197 E HA 0.028 4.369 4.350 -0.013 0.000 0.259 197 E C 0.389 176.821 176.600 -0.281 0.000 1.108 197 E CA -0.054 56.189 56.400 -0.261 0.000 0.916 197 E CB 0.357 30.179 29.700 0.204 0.000 0.989 197 E HN 0.293 nan 8.360 nan 0.000 0.432 198 Q N 1.789 121.351 119.800 -0.397 0.000 2.028 198 Q HA 0.063 4.395 4.340 -0.013 0.000 0.207 198 Q C -1.032 174.820 176.000 -0.247 0.000 0.776 198 Q CA -0.155 55.485 55.803 -0.271 0.000 1.015 198 Q CB 0.417 28.997 28.738 -0.264 0.000 1.215 198 Q HN 0.521 nan 8.270 nan 0.000 0.445 199 Y N 1.733 121.967 120.300 -0.111 0.000 2.652 199 Y HA -0.075 4.467 4.550 -0.013 0.000 0.344 199 Y C 1.105 177.015 175.900 0.018 0.000 1.254 199 Y CA 0.230 58.270 58.100 -0.100 0.000 1.480 199 Y CB 0.271 38.620 38.460 -0.186 0.000 1.345 199 Y HN 0.092 nan 8.280 nan 0.000 0.617 200 D N 0.825 121.414 120.400 0.315 0.000 2.782 200 D HA -0.241 4.391 4.640 -0.013 0.000 0.230 200 D C 0.668 176.917 176.300 -0.085 0.000 1.165 200 D CA 0.879 54.954 54.000 0.125 0.000 0.664 200 D CB -0.866 40.033 40.800 0.165 0.000 1.056 200 D HN 0.608 nan 8.370 nan 0.000 0.423 201 L N -0.767 120.315 121.223 -0.234 0.000 2.446 201 L HA -0.015 4.317 4.340 -0.013 0.000 0.219 201 L C 2.282 178.548 176.870 -1.007 0.000 1.116 201 L CA -0.075 54.376 54.840 -0.649 0.000 0.844 201 L CB -0.025 41.468 42.059 -0.943 0.000 0.970 201 L HN 0.136 nan 8.230 nan 0.000 0.457 202 L N 0.507 121.417 121.223 -0.522 0.000 1.994 202 L HA -0.224 4.108 4.340 -0.013 0.000 0.208 202 L C 2.404 179.076 176.870 -0.330 0.000 1.071 202 L CA 2.005 56.653 54.840 -0.320 0.000 0.745 202 L CB -0.473 41.556 42.059 -0.050 0.000 0.892 202 L HN 0.285 nan 8.230 nan 0.000 0.431 203 E N -0.877 119.168 120.200 -0.258 0.000 2.077 203 E HA -0.302 4.040 4.350 -0.013 0.000 0.193 203 E C 1.907 178.379 176.600 -0.213 0.000 0.989 203 E CA 1.531 57.822 56.400 -0.181 0.000 0.800 203 E CB -0.220 29.411 29.700 -0.115 0.000 0.746 203 E HN 0.659 nan 8.360 nan 0.000 0.452 204 D N -0.663 119.594 120.400 -0.238 0.000 2.104 204 D HA -0.134 4.498 4.640 -0.013 0.000 0.194 204 D C 1.934 178.119 176.300 -0.193 0.000 0.994 204 D CA 1.914 55.835 54.000 -0.131 0.000 0.830 204 D CB -0.554 40.201 40.800 -0.076 0.000 0.959 204 D HN 0.291 nan 8.370 nan 0.000 0.452 205 G N 0.054 108.519 108.800 -0.559 0.000 2.422 205 G HA2 -0.181 3.771 3.960 -0.013 0.000 0.218 205 G HA3 -0.181 3.771 3.960 -0.013 0.000 0.218 205 G C 1.722 176.492 174.900 -0.217 0.000 1.146 205 G CA 0.549 45.274 45.100 -0.624 0.000 0.769 205 G HN 0.348 nan 8.290 nan 0.000 0.547 206 L N -0.326 120.772 121.223 -0.210 0.000 2.201 206 L HA -0.006 4.326 4.340 -0.013 0.000 0.212 206 L C 2.790 179.573 176.870 -0.146 0.000 1.105 206 L CA 1.045 55.783 54.840 -0.170 0.000 0.775 206 L CB -0.141 41.751 42.059 -0.278 0.000 0.913 206 L HN 0.200 nan 8.230 nan 0.000 0.440 207 K N -1.567 118.692 120.400 -0.234 0.000 2.284 207 K HA 0.034 4.346 4.320 -0.013 0.000 0.198 207 K C 1.357 177.671 176.600 -0.477 0.000 1.048 207 K CA 0.580 56.628 56.287 -0.399 0.000 0.987 207 K CB 0.279 32.387 32.500 -0.654 0.000 0.800 207 K HN 0.362 nan 8.250 nan 0.000 0.486 208 H N -1.090 118.032 119.070 0.086 0.000 3.440 208 H HA 0.270 4.818 4.556 -0.013 0.000 0.259 208 H C 0.099 175.562 175.328 0.225 0.000 1.120 208 H CA -0.248 55.885 56.048 0.142 0.000 1.191 208 H CB 0.419 30.273 29.762 0.154 0.000 1.537 208 H HN 0.003 nan 8.280 nan 0.000 0.547 209 A N 1.645 124.668 122.820 0.339 0.000 2.524 209 A HA 0.093 4.404 4.320 -0.013 0.000 0.250 209 A C 0.862 178.588 177.584 0.238 0.000 1.078 209 A CA 0.236 52.502 52.037 0.382 0.000 0.761 209 A CB 0.357 19.497 19.000 0.233 0.000 1.012 209 A HN 0.411 nan 8.150 nan 0.000 0.500 210 E N 1.234 121.565 120.200 0.217 0.000 2.399 210 E HA 0.239 4.581 4.350 -0.013 0.000 0.205 210 E C 0.116 176.781 176.600 0.107 0.000 0.906 210 E CA 0.262 56.742 56.400 0.133 0.000 0.998 210 E CB 0.494 30.261 29.700 0.111 0.000 1.002 210 E HN 0.822 nan 8.360 nan 0.000 0.501 211 M N 0.873 120.554 119.600 0.134 0.000 2.520 211 M HA 0.421 4.893 4.480 -0.013 0.000 0.280 211 M C -2.167 174.181 176.300 0.080 0.000 1.232 211 M CA -0.433 54.917 55.300 0.084 0.000 0.892 211 M CB 2.253 34.861 32.600 0.014 0.000 1.728 211 M HN -0.158 nan 8.290 nan 0.000 0.475 212 I N 3.595 124.188 120.570 0.038 0.000 2.534 212 I HA 0.430 4.592 4.170 -0.013 0.000 0.288 212 I C -1.167 174.713 176.117 -0.395 0.000 1.077 212 I CA -0.981 60.209 61.300 -0.184 0.000 1.051 212 I CB 2.314 40.160 38.000 -0.256 0.000 1.234 212 I HN 0.378 nan 8.210 nan 0.000 0.425 213 V N 6.670 126.265 119.914 -0.533 0.000 2.318 213 V HA 0.303 4.415 4.120 -0.013 0.000 0.271 213 V C -0.441 175.387 176.094 -0.443 0.000 1.030 213 V CA -0.366 61.654 62.300 -0.467 0.000 0.844 213 V CB 0.666 32.170 31.823 -0.533 0.000 1.015 213 V HN 0.376 nan 8.190 nan 0.000 0.460 214 F N 4.596 124.305 119.950 -0.402 0.000 2.405 214 F HA 0.290 4.809 4.527 -0.013 0.000 0.358 214 F C 0.170 175.989 175.800 0.031 0.000 1.151 214 F CA -0.175 57.635 58.000 -0.318 0.000 1.161 214 F CB 0.489 38.949 39.000 -0.900 0.000 1.245 214 F HN 0.492 nan 8.300 nan 0.000 0.545 215 W N 4.025 125.441 121.300 0.193 0.000 2.294 215 W HA 0.270 4.922 4.660 -0.014 0.000 0.314 215 W C 0.722 177.479 176.519 0.397 0.000 1.044 215 W CA -1.151 56.401 57.345 0.346 0.000 1.284 215 W CB 1.388 31.128 29.460 0.465 0.000 1.231 215 W HN 0.524 nan 8.180 nan 0.000 0.419 216 S N 3.539 119.592 115.700 0.588 0.000 3.641 216 S HA -0.226 4.236 4.470 -0.013 0.000 0.346 216 S C -0.282 174.490 174.600 0.286 0.000 1.074 216 S CA 1.399 59.776 58.200 0.295 0.000 1.026 216 S CB -1.251 61.910 63.200 -0.065 0.000 0.908 216 S HN 0.569 nan 8.310 nan 0.000 0.479 217 S N 0.714 116.618 115.700 0.340 0.000 2.561 217 S HA 0.593 5.055 4.470 -0.013 0.000 0.303 217 S C -1.253 173.499 174.600 0.254 0.000 1.110 217 S CA -0.424 57.954 58.200 0.296 0.000 1.034 217 S CB 1.754 65.175 63.200 0.367 0.000 1.010 217 S HN 0.399 nan 8.310 nan 0.000 0.482 218 D N 5.134 125.617 120.400 0.138 0.000 2.613 218 D HA 0.401 5.033 4.640 -0.013 0.000 0.312 218 D C -1.927 174.376 176.300 0.005 0.000 1.202 218 D CA -2.024 52.010 54.000 0.057 0.000 0.825 218 D CB 1.299 42.124 40.800 0.041 0.000 1.113 218 D HN 0.229 nan 8.370 nan 0.000 0.502 219 P HA -0.189 nan 4.420 nan 0.000 0.218 219 P C 1.264 178.512 177.300 -0.086 0.000 1.154 219 P CA 1.140 64.205 63.100 -0.057 0.000 0.872 219 P CB 0.490 32.139 31.700 -0.086 0.000 0.790 220 E N -1.006 119.150 120.200 -0.073 0.000 2.051 220 E HA -0.121 4.221 4.350 -0.013 0.000 0.192 220 E C 2.054 178.597 176.600 -0.094 0.000 0.991 220 E CA 1.502 57.889 56.400 -0.022 0.000 0.799 220 E CB -1.394 28.326 29.700 0.033 0.000 0.748 220 E HN 0.273 nan 8.360 nan 0.000 0.449 221 T N 2.193 116.712 114.554 -0.059 0.000 2.674 221 T HA -0.075 4.267 4.350 -0.013 0.000 0.265 221 T C 1.587 176.196 174.700 -0.151 0.000 1.039 221 T CA 1.300 63.344 62.100 -0.093 0.000 1.150 221 T CB -0.107 68.776 68.868 0.024 0.000 0.864 221 T HN 0.144 nan 8.240 nan 0.000 0.427 222 N N 0.837 119.472 118.700 -0.109 0.000 2.402 222 N HA -0.013 4.719 4.740 -0.013 0.000 0.174 222 N C 1.170 176.609 175.510 -0.117 0.000 1.027 222 N CA 1.051 54.039 53.050 -0.102 0.000 0.891 222 N CB 0.026 38.475 38.487 -0.064 0.000 1.016 222 N HN 0.521 nan 8.380 nan 0.000 0.439 223 S N -0.859 114.760 115.700 -0.135 0.000 3.473 223 S HA -0.225 4.237 4.470 -0.013 0.000 0.339 223 S C 1.140 175.688 174.600 -0.087 0.000 1.148 223 S CA 1.809 59.925 58.200 -0.140 0.000 0.969 223 S CB -2.114 60.961 63.200 -0.208 0.000 0.936 223 S HN 0.790 nan 8.310 nan 0.000 0.530 224 G N 1.073 109.845 108.800 -0.047 0.000 5.347 224 G HA2 -0.280 3.672 3.960 -0.013 0.000 0.299 224 G HA3 -0.280 3.672 3.960 -0.013 0.000 0.299 224 G C 0.067 175.010 174.900 0.070 0.000 1.492 224 G CA 0.225 45.318 45.100 -0.012 0.000 0.991 224 G HN 2.008 nan 8.290 nan 0.000 0.749 225 I N -2.012 118.552 120.570 -0.011 0.000 2.688 225 I HA 0.361 4.523 4.170 -0.013 0.000 0.287 225 I C 0.424 176.485 176.117 -0.093 0.000 1.707 225 I CA -0.156 61.056 61.300 -0.146 0.000 1.043 225 I CB 0.384 38.275 38.000 -0.181 0.000 1.540 225 I HN 1.162 nan 8.210 nan 0.000 0.463 226 Y N 3.360 123.717 120.300 0.095 0.000 4.798 226 Y HA -0.294 4.248 4.550 -0.013 0.000 0.237 226 Y C 0.875 176.855 175.900 0.135 0.000 1.017 226 Y CA 0.660 58.779 58.100 0.031 0.000 2.010 226 Y CB -1.631 36.815 38.460 -0.025 0.000 1.582 226 Y HN 0.688 nan 8.280 nan 0.000 0.621 227 A N 0.343 123.271 122.820 0.180 0.000 2.965 227 A HA 0.623 4.934 4.320 -0.013 0.000 0.304 227 A C 1.547 179.189 177.584 0.095 0.000 1.214 227 A CA 0.691 52.808 52.037 0.133 0.000 0.977 227 A CB -0.678 18.254 19.000 -0.115 0.000 1.127 227 A HN 1.065 nan 8.150 nan 0.000 0.572 228 G N 0.765 109.589 108.800 0.040 0.000 2.669 228 G HA2 -0.371 3.581 3.960 -0.013 0.000 0.365 228 G HA3 -0.371 3.581 3.960 -0.013 0.000 0.365 228 G C 0.297 174.890 174.900 -0.511 0.000 1.119 228 G CA 1.707 46.692 45.100 -0.192 0.000 0.908 228 G HN 0.822 nan 8.290 nan 0.000 0.615 229 F N 1.357 121.306 119.950 -0.001 0.000 2.790 229 F HA 0.395 4.914 4.527 -0.014 0.000 0.371 229 F C 1.514 177.290 175.800 -0.040 0.000 1.293 229 F CA -0.089 57.882 58.000 -0.047 0.000 1.205 229 F CB 1.023 39.976 39.000 -0.077 0.000 1.047 229 F HN 0.207 nan 8.300 nan 0.000 0.510 230 E N 0.382 120.635 120.200 0.087 0.000 2.058 230 E HA -0.189 4.153 4.350 -0.013 0.000 0.194 230 E C 2.249 178.849 176.600 -0.000 0.000 0.997 230 E CA 1.899 58.327 56.400 0.047 0.000 0.801 230 E CB -0.310 29.379 29.700 -0.019 0.000 0.746 230 E HN 0.424 nan 8.360 nan 0.000 0.450 231 S N 1.198 116.880 115.700 -0.030 0.000 2.515 231 S HA -0.105 4.357 4.470 -0.013 0.000 0.231 231 S C 1.658 176.197 174.600 -0.102 0.000 0.987 231 S CA 0.814 58.973 58.200 -0.068 0.000 0.936 231 S CB -0.322 62.823 63.200 -0.091 0.000 0.766 231 S HN 0.202 nan 8.310 nan 0.000 0.528 232 N N 2.146 120.811 118.700 -0.059 0.000 2.091 232 N HA -0.176 4.556 4.740 -0.013 0.000 0.193 232 N C 1.659 177.059 175.510 -0.183 0.000 1.021 232 N CA 1.819 54.820 53.050 -0.081 0.000 0.862 232 N CB -0.386 38.088 38.487 -0.022 0.000 1.018 232 N HN 0.621 nan 8.380 nan 0.000 0.429 233 I N 0.692 121.091 120.570 -0.284 0.000 2.546 233 I HA -0.166 3.996 4.170 -0.013 0.000 0.255 233 I C 2.228 177.815 176.117 -0.883 0.000 1.163 233 I CA 0.621 61.596 61.300 -0.543 0.000 1.457 233 I CB -0.025 37.609 38.000 -0.610 0.000 1.092 233 I HN 0.155 nan 8.210 nan 0.000 0.434 234 R N 0.309 120.443 120.500 -0.610 0.000 2.075 234 R HA -0.109 4.223 4.340 -0.013 0.000 0.232 234 R C 2.300 178.570 176.300 -0.049 0.000 1.126 234 R CA 1.225 57.123 56.100 -0.336 0.000 0.963 234 R CB -0.342 29.931 30.300 -0.046 0.000 0.858 234 R HN 0.324 nan 8.270 nan 0.000 0.435 235 R N 0.328 120.789 120.500 -0.066 0.000 2.189 235 R HA -0.120 4.212 4.340 -0.013 0.000 0.223 235 R C 2.224 178.655 176.300 0.219 0.000 1.092 235 R CA 0.983 57.127 56.100 0.074 0.000 0.989 235 R CB -0.044 30.183 30.300 -0.122 0.000 0.876 235 R HN 0.136 nan 8.270 nan 0.000 0.457 236 Q N 0.047 119.871 119.800 0.040 0.000 2.083 236 Q HA -0.146 4.186 4.340 -0.013 0.000 0.198 236 Q C 1.420 177.559 176.000 0.233 0.000 0.969 236 Q CA 1.438 57.291 55.803 0.084 0.000 0.838 236 Q CB -0.049 28.656 28.738 -0.055 0.000 0.900 236 Q HN 0.273 nan 8.270 nan 0.000 0.436 237 W N 0.507 121.893 121.300 0.143 0.000 2.354 237 W HA -0.091 4.561 4.660 -0.013 0.000 0.315 237 W C 1.980 178.557 176.519 0.097 0.000 1.206 237 W CA 0.719 58.142 57.345 0.130 0.000 1.290 237 W CB -1.124 28.317 29.460 -0.033 0.000 1.152 237 W HN 0.235 nan 8.180 nan 0.000 0.489 238 L N 0.367 121.806 121.223 0.361 0.000 2.012 238 L HA -0.259 4.073 4.340 -0.013 0.000 0.210 238 L C 2.547 179.523 176.870 0.176 0.000 1.073 238 L CA 1.930 56.941 54.840 0.286 0.000 0.748 238 L CB -1.108 41.211 42.059 0.433 0.000 0.891 238 L HN -0.061 nan 8.230 nan 0.000 0.431 239 K N 0.015 120.531 120.400 0.193 0.000 2.160 239 K HA -0.220 4.092 4.320 -0.013 0.000 0.206 239 K C 1.330 177.943 176.600 0.021 0.000 1.047 239 K CA 1.823 58.080 56.287 -0.049 0.000 0.930 239 K CB -0.015 32.543 32.500 0.097 0.000 0.720 239 K HN 0.332 nan 8.250 nan 0.000 0.450 240 D N 0.264 120.745 120.400 0.134 0.000 2.355 240 D HA -0.022 4.610 4.640 -0.013 0.000 0.218 240 D C 1.278 177.658 176.300 0.133 0.000 1.004 240 D CA 0.523 54.607 54.000 0.140 0.000 0.880 240 D CB 0.312 41.238 40.800 0.211 0.000 0.911 240 D HN 0.293 nan 8.370 nan 0.000 0.528 241 L N -0.554 120.746 121.223 0.129 0.000 2.607 241 L HA 0.222 4.554 4.340 -0.013 0.000 0.228 241 L C 1.313 178.220 176.870 0.062 0.000 1.123 241 L CA 0.163 55.072 54.840 0.116 0.000 0.890 241 L CB 0.291 42.427 42.059 0.129 0.000 1.103 241 L HN 0.051 nan 8.230 nan 0.000 0.468 242 G N 0.279 109.092 108.800 0.021 0.000 2.131 242 G HA2 -0.229 3.723 3.960 -0.013 0.000 0.223 242 G HA3 -0.229 3.723 3.960 -0.013 0.000 0.223 242 G C 0.151 175.021 174.900 -0.051 0.000 0.990 242 G CA -0.073 45.020 45.100 -0.013 0.000 0.671 242 G HN 0.072 nan 8.290 nan 0.000 0.521 243 V N 1.450 121.310 119.914 -0.091 0.000 2.555 243 V HA 0.325 4.437 4.120 -0.013 0.000 0.286 243 V C 0.359 176.253 176.094 -0.332 0.000 1.044 243 V CA -0.517 61.715 62.300 -0.113 0.000 1.026 243 V CB 1.325 33.150 31.823 0.004 0.000 0.981 243 V HN 0.278 nan 8.190 nan 0.000 0.480 244 D N 3.983 124.289 120.400 -0.157 0.000 2.256 244 D HA 0.372 5.004 4.640 -0.013 0.000 0.250 244 D C -0.520 175.795 176.300 0.026 0.000 1.093 244 D CA 0.214 54.131 54.000 -0.138 0.000 0.882 244 D CB 1.222 42.013 40.800 -0.015 0.000 1.185 244 D HN 0.389 nan 8.370 nan 0.000 0.437 245 F N 1.162 121.181 119.950 0.114 0.000 2.426 245 F HA 0.332 4.851 4.527 -0.013 0.000 0.348 245 F C 0.185 176.048 175.800 0.105 0.000 1.124 245 F CA -1.024 57.070 58.000 0.157 0.000 1.008 245 F CB 1.613 40.794 39.000 0.301 0.000 1.139 245 F HN -0.135 nan 8.300 nan 0.000 0.452 246 V N 4.530 124.522 119.914 0.130 0.000 2.448 246 V HA 0.386 4.498 4.120 -0.013 0.000 0.295 246 V C -0.695 175.311 176.094 -0.146 0.000 1.025 246 V CA -0.830 61.461 62.300 -0.016 0.000 0.859 246 V CB 1.721 33.423 31.823 -0.202 0.000 0.988 246 V HN 0.453 nan 8.190 nan 0.000 0.431 247 F N 4.828 124.794 119.950 0.025 0.000 2.467 247 F HA 0.630 5.149 4.527 -0.013 0.000 0.336 247 F C 0.124 175.955 175.800 0.052 0.000 1.123 247 F CA -0.652 57.407 58.000 0.098 0.000 0.964 247 F CB 1.631 40.696 39.000 0.108 0.000 1.136 247 F HN 0.237 nan 8.300 nan 0.000 0.447 248 I N 3.648 124.294 120.570 0.128 0.000 2.405 248 I HA 0.320 4.482 4.170 -0.013 0.000 0.280 248 I C -1.137 175.103 176.117 0.204 0.000 1.027 248 I CA -0.234 61.066 61.300 -0.001 0.000 1.161 248 I CB 1.050 38.709 38.000 -0.568 0.000 1.300 248 I HN 0.455 nan 8.210 nan 0.000 0.463 249 D N 7.861 128.472 120.400 0.352 0.000 2.966 249 D HA 0.267 4.899 4.640 -0.013 0.000 0.222 249 D C -2.279 174.273 176.300 0.421 0.000 1.292 249 D CA -1.696 52.522 54.000 0.362 0.000 0.907 249 D CB 3.343 44.346 40.800 0.339 0.000 1.621 249 D HN 0.003 nan 8.370 nan 0.000 0.557 250 P HA -0.132 nan 4.420 nan 0.000 0.216 250 P C 0.024 177.588 177.300 0.441 0.000 1.154 250 P CA 1.226 64.488 63.100 0.270 0.000 0.865 250 P CB 0.022 31.833 31.700 0.186 0.000 0.789 251 H N -0.858 118.380 119.070 0.279 0.000 2.467 251 H HA 0.324 4.873 4.556 -0.013 0.000 0.326 251 H C -0.176 175.138 175.328 -0.023 0.000 1.094 251 H CA -1.058 55.070 56.048 0.132 0.000 1.253 251 H CB 0.638 30.380 29.762 -0.033 0.000 1.439 251 H HN -0.132 nan 8.280 nan 0.000 0.479 252 M N 6.283 125.399 119.600 -0.806 0.000 2.869 252 M HA -0.018 4.454 4.480 -0.013 0.000 0.299 252 M C -0.377 175.102 176.300 -1.369 0.000 1.508 252 M CA -0.393 53.981 55.300 -1.544 0.000 1.551 252 M CB -0.781 30.534 32.600 -2.143 0.000 1.384 252 M HN 0.656 nan 8.290 nan 0.000 0.491 253 N N 1.839 119.955 118.700 -0.974 0.000 2.267 253 N HA -0.087 4.645 4.740 -0.013 0.000 0.226 253 N C 0.590 175.647 175.510 -0.756 0.000 1.314 253 N CA 0.240 52.803 53.050 -0.811 0.000 0.887 253 N CB 0.295 38.576 38.487 -0.343 0.000 1.120 253 N HN 0.451 nan 8.380 nan 0.000 0.440 254 H N -0.777 118.096 119.070 -0.328 0.000 2.422 254 H HA -0.083 4.464 4.556 -0.014 0.000 0.298 254 H C 1.265 176.386 175.328 -0.345 0.000 1.098 254 H CA 1.978 57.856 56.048 -0.283 0.000 1.315 254 H CB -0.602 29.063 29.762 -0.161 0.000 1.382 254 H HN 0.653 nan 8.280 nan 0.000 0.523 255 T N 0.741 115.108 114.554 -0.312 0.000 2.812 255 T HA -0.014 4.328 4.350 -0.013 0.000 0.264 255 T C 2.377 176.579 174.700 -0.829 0.000 1.042 255 T CA 1.055 62.897 62.100 -0.430 0.000 1.140 255 T CB -0.277 68.387 68.868 -0.340 0.000 0.870 255 T HN 0.448 nan 8.240 nan 0.000 0.445 256 A N 2.111 124.174 122.820 -1.261 0.000 1.898 256 A HA -0.096 4.216 4.320 -0.013 0.000 0.216 256 A C 2.336 179.470 177.584 -0.750 0.000 1.181 256 A CA 1.195 52.332 52.037 -1.500 0.000 0.620 256 A CB -0.492 17.691 19.000 -1.361 0.000 0.819 256 A HN 0.418 nan 8.150 nan 0.000 0.442 257 R N -1.228 118.911 120.500 -0.601 0.000 2.200 257 R HA -0.098 4.234 4.340 -0.013 0.000 0.234 257 R C 1.891 178.033 176.300 -0.263 0.000 1.127 257 R CA 1.342 57.207 56.100 -0.392 0.000 0.989 257 R CB -0.387 29.727 30.300 -0.310 0.000 0.869 257 R HN 0.506 nan 8.270 nan 0.000 0.459 258 L N -0.248 120.812 121.223 -0.271 0.000 2.200 258 L HA -0.013 4.319 4.340 -0.013 0.000 0.200 258 L C 1.594 178.401 176.870 -0.105 0.000 1.072 258 L CA 1.058 55.799 54.840 -0.165 0.000 0.787 258 L CB 0.591 42.562 42.059 -0.146 0.000 0.957 258 L HN 0.015 nan 8.230 nan 0.000 0.459 259 V N -3.471 116.374 119.914 -0.114 0.000 3.330 259 V HA 0.593 4.705 4.120 -0.013 0.000 0.309 259 V C 0.867 177.097 176.094 0.226 0.000 1.481 259 V CA -0.219 62.144 62.300 0.105 0.000 1.068 259 V CB -0.835 31.160 31.823 0.287 0.000 0.935 259 V HN 0.221 nan 8.190 nan 0.000 0.453 260 A N 0.850 123.674 122.820 0.006 0.000 2.540 260 A HA 0.252 4.564 4.320 -0.013 0.000 0.239 260 A C 0.928 178.631 177.584 0.198 0.000 1.061 260 A CA 0.876 53.016 52.037 0.171 0.000 0.758 260 A CB -0.020 18.936 19.000 -0.073 0.000 0.991 260 A HN 0.493 nan 8.150 nan 0.000 0.502 261 D N -0.131 120.428 120.400 0.264 0.000 2.423 261 D HA 0.150 4.782 4.640 -0.013 0.000 0.212 261 D C 0.089 176.487 176.300 0.164 0.000 1.060 261 D CA 0.855 54.949 54.000 0.158 0.000 0.872 261 D CB 0.494 41.361 40.800 0.113 0.000 1.012 261 D HN 0.477 nan 8.370 nan 0.000 0.503 262 K N -0.121 120.410 120.400 0.218 0.000 2.572 262 K HA 0.270 4.582 4.320 -0.013 0.000 0.263 262 K C -2.418 174.354 176.600 0.287 0.000 0.932 262 K CA -0.668 55.747 56.287 0.213 0.000 0.838 262 K CB 1.561 34.140 32.500 0.132 0.000 1.366 262 K HN -0.101 nan 8.250 nan 0.000 0.425 263 W N 6.405 127.772 121.300 0.112 0.000 2.839 263 W HA 0.664 5.315 4.660 -0.014 0.000 0.334 263 W C -1.897 174.821 176.519 0.331 0.000 1.064 263 W CA -0.957 56.462 57.345 0.124 0.000 1.236 263 W CB 0.964 30.458 29.460 0.057 0.000 1.405 263 W HN 0.302 nan 8.180 nan 0.000 0.478 264 F N 4.089 123.838 119.950 -0.334 0.000 2.469 264 F HA 0.471 4.990 4.527 -0.013 0.000 0.332 264 F C 0.320 175.679 175.800 -0.735 0.000 1.103 264 F CA -1.815 55.877 58.000 -0.514 0.000 0.979 264 F CB 1.894 40.736 39.000 -0.262 0.000 1.137 264 F HN 0.283 nan 8.300 nan 0.000 0.463 265 S N 5.586 120.951 115.700 -0.559 0.000 2.406 265 S HA 0.427 4.889 4.470 -0.013 0.000 0.224 265 S C -2.746 171.765 174.600 -0.148 0.000 1.426 265 S CA -1.468 56.519 58.200 -0.355 0.000 1.179 265 S CB 0.151 63.031 63.200 -0.535 0.000 1.042 265 S HN 0.265 nan 8.310 nan 0.000 0.479 266 P HA 0.230 nan 4.420 nan 0.000 0.274 266 P C -0.568 176.736 177.300 0.007 0.000 1.231 266 P CA -0.489 62.608 63.100 -0.005 0.000 0.790 266 P CB 0.754 32.508 31.700 0.090 0.000 0.951 267 K N 1.628 122.015 120.400 -0.021 0.000 2.319 267 K HA 0.172 4.484 4.320 -0.013 0.000 0.265 267 K C 0.753 177.338 176.600 -0.024 0.000 1.000 267 K CA -0.475 55.796 56.287 -0.026 0.000 0.943 267 K CB 0.001 32.471 32.500 -0.050 0.000 0.950 267 K HN 0.493 nan 8.250 nan 0.000 0.485 268 I N -1.066 119.480 120.570 -0.041 0.000 2.826 268 I HA 0.034 4.196 4.170 -0.013 0.000 0.295 268 I C 0.926 176.925 176.117 -0.195 0.000 1.213 268 I CA 0.409 61.657 61.300 -0.088 0.000 1.436 268 I CB -0.299 37.655 38.000 -0.077 0.000 1.348 268 I HN 0.829 nan 8.210 nan 0.000 0.570 269 G N 3.565 112.076 108.800 -0.481 0.000 2.198 269 G HA2 -0.278 3.674 3.960 -0.013 0.000 0.260 269 G HA3 -0.278 3.674 3.960 -0.013 0.000 0.260 269 G C 0.477 175.169 174.900 -0.346 0.000 1.025 269 G CA 0.489 44.980 45.100 -1.015 0.000 0.769 269 G HN 1.381 nan 8.290 nan 0.000 0.507 270 T N -3.984 110.538 114.554 -0.053 0.000 3.170 270 T HA 0.355 4.697 4.350 -0.013 0.000 0.288 270 T C 1.116 176.079 174.700 0.439 0.000 0.992 270 T CA 0.908 63.156 62.100 0.246 0.000 0.909 270 T CB 0.414 69.336 68.868 0.091 0.000 1.133 270 T HN 0.092 nan 8.240 nan 0.000 0.530 271 D N 2.283 123.060 120.400 0.629 0.000 2.117 271 D HA -0.164 4.468 4.640 -0.013 0.000 0.197 271 D C 2.082 178.932 176.300 0.917 0.000 0.987 271 D CA 1.605 56.109 54.000 0.839 0.000 0.829 271 D CB -0.189 41.184 40.800 0.955 0.000 0.961 271 D HN 0.662 nan 8.370 nan 0.000 0.460 272 H N 0.342 119.820 119.070 0.681 0.000 2.518 272 H HA 0.129 4.677 4.556 -0.014 0.000 0.292 272 H C 1.779 177.571 175.328 0.774 0.000 1.068 272 H CA 1.193 57.610 56.048 0.615 0.000 1.275 272 H CB -0.779 29.366 29.762 0.637 0.000 1.375 272 H HN 0.162 nan 8.280 nan 0.000 0.563 273 A N 1.675 124.794 122.820 0.498 0.000 1.929 273 A HA 0.058 4.370 4.320 -0.013 0.000 0.216 273 A C 2.712 180.527 177.584 0.385 0.000 1.176 273 A CA 0.862 53.046 52.037 0.245 0.000 0.628 273 A CB -0.629 18.131 19.000 -0.400 0.000 0.816 273 A HN 0.359 nan 8.150 nan 0.000 0.444 274 L N 0.299 121.764 121.223 0.403 0.000 2.072 274 L HA -0.135 4.197 4.340 -0.013 0.000 0.205 274 L C 3.015 180.164 176.870 0.466 0.000 1.079 274 L CA 1.488 56.567 54.840 0.399 0.000 0.752 274 L CB -0.599 41.723 42.059 0.439 0.000 0.906 274 L HN 0.588 nan 8.230 nan 0.000 0.436 275 S N -0.157 115.871 115.700 0.547 0.000 2.382 275 S HA -0.174 4.288 4.470 -0.013 0.000 0.228 275 S C 1.925 176.601 174.600 0.126 0.000 1.027 275 S CA 1.003 59.373 58.200 0.284 0.000 0.991 275 S CB -0.844 62.363 63.200 0.011 0.000 0.823 275 S HN 0.304 nan 8.310 nan 0.000 0.469 276 F N 2.249 122.373 119.950 0.290 0.000 2.146 276 F HA 0.108 4.627 4.527 -0.014 0.000 0.298 276 F C 2.940 178.767 175.800 0.045 0.000 1.096 276 F CA 0.775 58.869 58.000 0.157 0.000 1.275 276 F CB -0.539 38.522 39.000 0.100 0.000 1.008 276 F HN 0.317 nan 8.300 nan 0.000 0.480 277 A N 0.258 123.268 122.820 0.317 0.000 1.933 277 A HA -0.140 4.172 4.320 -0.013 0.000 0.218 277 A C 2.139 179.762 177.584 0.065 0.000 1.175 277 A CA 1.427 53.574 52.037 0.184 0.000 0.628 277 A CB -0.973 18.150 19.000 0.205 0.000 0.814 277 A HN 0.420 nan 8.150 nan 0.000 0.444 278 I N -0.456 120.082 120.570 -0.053 0.000 2.252 278 I HA -0.228 3.934 4.170 -0.013 0.000 0.245 278 I C 2.961 178.636 176.117 -0.737 0.000 1.102 278 I CA 0.965 62.016 61.300 -0.415 0.000 1.385 278 I CB -0.360 37.332 38.000 -0.513 0.000 1.064 278 I HN 0.347 nan 8.210 nan 0.000 0.414 279 A N 0.228 122.793 122.820 -0.426 0.000 1.933 279 A HA -0.287 4.025 4.320 -0.013 0.000 0.218 279 A C 2.294 179.829 177.584 -0.081 0.000 1.175 279 A CA 1.507 53.414 52.037 -0.216 0.000 0.628 279 A CB -1.039 18.033 19.000 0.121 0.000 0.814 279 A HN 0.526 nan 8.150 nan 0.000 0.444 280 Y N 1.389 121.591 120.300 -0.163 0.000 2.128 280 Y HA -0.220 4.322 4.550 -0.013 0.000 0.284 280 Y C 2.646 178.506 175.900 -0.067 0.000 1.154 280 Y CA 2.432 60.447 58.100 -0.142 0.000 1.149 280 Y CB -0.663 37.704 38.460 -0.155 0.000 0.976 280 Y HN 0.326 nan 8.280 nan 0.000 0.505 281 T N -0.210 114.372 114.554 0.047 0.000 2.720 281 T HA -0.225 4.117 4.350 -0.013 0.000 0.268 281 T C 1.419 176.211 174.700 0.154 0.000 1.037 281 T CA 1.696 63.833 62.100 0.062 0.000 1.144 281 T CB -0.542 68.375 68.868 0.081 0.000 0.864 281 T HN 0.474 nan 8.240 nan 0.000 0.444 282 W N 1.311 122.610 121.300 -0.001 0.000 2.388 282 W HA 0.179 4.832 4.660 -0.013 0.000 0.294 282 W C 2.046 178.598 176.519 0.054 0.000 1.212 282 W CA -0.073 57.292 57.345 0.034 0.000 1.271 282 W CB -1.360 28.099 29.460 -0.003 0.000 1.126 282 W HN 0.285 nan 8.180 nan 0.000 0.535 283 L N 0.151 121.455 121.223 0.134 0.000 2.072 283 L HA -0.136 4.196 4.340 -0.013 0.000 0.205 283 L C 2.449 179.318 176.870 -0.001 0.000 1.079 283 L CA 1.028 55.904 54.840 0.061 0.000 0.752 283 L CB -0.788 41.201 42.059 -0.117 0.000 0.906 283 L HN -0.255 nan 8.230 nan 0.000 0.436 284 K N 0.381 120.682 120.400 -0.165 0.000 2.362 284 K HA -0.082 4.230 4.320 -0.013 0.000 0.200 284 K C 1.129 177.712 176.600 -0.029 0.000 1.046 284 K CA 1.045 57.219 56.287 -0.189 0.000 0.952 284 K CB 0.100 32.378 32.500 -0.370 0.000 0.753 284 K HN 0.467 nan 8.250 nan 0.000 0.466 285 E N -0.310 119.929 120.200 0.065 0.000 2.601 285 E HA 0.018 4.360 4.350 -0.013 0.000 0.219 285 E C -0.892 175.774 176.600 0.110 0.000 0.964 285 E CA -0.070 56.385 56.400 0.092 0.000 1.050 285 E CB 0.537 30.312 29.700 0.126 0.000 1.068 285 E HN 0.158 nan 8.360 nan 0.000 0.496 286 D N 0.721 121.222 120.400 0.168 0.000 2.811 286 D HA -0.163 4.469 4.640 -0.013 0.000 0.231 286 D C -0.086 176.256 176.300 0.070 0.000 1.157 286 D CA 1.135 55.219 54.000 0.140 0.000 0.716 286 D CB -1.331 39.482 40.800 0.022 0.000 1.077 286 D HN 0.203 nan 8.370 nan 0.000 0.428 287 S N -0.378 115.420 115.700 0.163 0.000 3.149 287 S HA 0.414 4.876 4.470 -0.013 0.000 0.228 287 S C -0.099 174.436 174.600 -0.109 0.000 1.393 287 S CA -0.809 57.395 58.200 0.005 0.000 1.224 287 S CB -0.496 62.713 63.200 0.016 0.000 1.112 287 S HN 0.490 nan 8.310 nan 0.000 0.502 288 Y N -2.410 117.761 120.300 -0.215 0.000 2.644 288 Y HA 0.643 5.185 4.550 -0.013 0.000 0.338 288 Y C -0.870 174.922 175.900 -0.179 0.000 1.119 288 Y CA -1.719 56.206 58.100 -0.290 0.000 1.060 288 Y CB 0.325 38.670 38.460 -0.192 0.000 1.294 288 Y HN 0.060 nan 8.280 nan 0.000 0.472 289 D N 1.980 122.298 120.400 -0.136 0.000 2.498 289 D HA 0.114 4.746 4.640 -0.013 0.000 0.229 289 D C 0.417 176.619 176.300 -0.164 0.000 1.188 289 D CA 0.270 54.173 54.000 -0.162 0.000 1.028 289 D CB 0.469 41.194 40.800 -0.125 0.000 1.087 289 D HN 0.718 nan 8.370 nan 0.000 0.510 290 K N 1.650 121.798 120.400 -0.420 0.000 2.063 290 K HA -0.190 4.122 4.320 -0.013 0.000 0.208 290 K C 1.457 177.983 176.600 -0.123 0.000 1.048 290 K CA 1.160 57.231 56.287 -0.360 0.000 0.928 290 K CB 0.289 32.541 32.500 -0.413 0.000 0.713 290 K HN 0.250 nan 8.250 nan 0.000 0.442 291 E N 0.242 120.385 120.200 -0.094 0.000 2.077 291 E HA -0.207 4.135 4.350 -0.013 0.000 0.193 291 E C 1.765 178.351 176.600 -0.023 0.000 0.989 291 E CA 1.172 57.540 56.400 -0.053 0.000 0.800 291 E CB -0.418 29.253 29.700 -0.048 0.000 0.746 291 E HN 0.367 nan 8.360 nan 0.000 0.452 292 Y N 0.605 120.833 120.300 -0.120 0.000 2.181 292 Y HA -0.223 4.319 4.550 -0.013 0.000 0.288 292 Y C 2.002 177.837 175.900 -0.109 0.000 1.146 292 Y CA 1.238 59.267 58.100 -0.119 0.000 1.164 292 Y CB 0.009 38.410 38.460 -0.099 0.000 0.982 292 Y HN -0.109 nan 8.280 nan 0.000 0.515 293 V N 0.130 120.109 119.914 0.109 0.000 2.453 293 V HA -0.252 3.860 4.120 -0.013 0.000 0.247 293 V C 2.600 178.635 176.094 -0.098 0.000 1.048 293 V CA 1.525 63.798 62.300 -0.046 0.000 1.049 293 V CB -1.396 30.266 31.823 -0.269 0.000 0.672 293 V HN 0.545 nan 8.190 nan 0.000 0.457 294 A N -0.047 122.733 122.820 -0.066 0.000 1.972 294 A HA -0.040 4.272 4.320 -0.013 0.000 0.219 294 A C 2.301 179.859 177.584 -0.044 0.000 1.169 294 A CA 2.050 54.069 52.037 -0.029 0.000 0.635 294 A CB -0.463 18.525 19.000 -0.020 0.000 0.810 294 A HN 0.564 nan 8.150 nan 0.000 0.446 295 A N -0.854 121.898 122.820 -0.113 0.000 1.997 295 A HA 0.066 4.378 4.320 -0.013 0.000 0.212 295 A C 1.478 178.945 177.584 -0.195 0.000 1.178 295 A CA 0.954 52.898 52.037 -0.154 0.000 0.698 295 A CB -0.038 18.831 19.000 -0.218 0.000 0.842 295 A HN 0.473 nan 8.150 nan 0.000 0.458 296 N N -0.339 118.202 118.700 -0.266 0.000 2.187 296 N HA 0.336 5.068 4.740 -0.013 0.000 0.212 296 N C -0.113 175.470 175.510 0.121 0.000 1.152 296 N CA 0.672 53.599 53.050 -0.204 0.000 0.872 296 N CB 0.913 38.987 38.487 -0.688 0.000 1.025 296 N HN 0.391 nan 8.380 nan 0.000 0.514 297 A N 0.237 123.138 122.820 0.136 0.000 2.350 297 A HA 0.551 4.863 4.320 -0.013 0.000 0.324 297 A C -1.208 176.574 177.584 0.329 0.000 1.118 297 A CA -0.447 51.771 52.037 0.303 0.000 0.783 297 A CB 1.238 20.373 19.000 0.225 0.000 1.236 297 A HN 0.313 nan 8.150 nan 0.000 0.457 298 H N 0.111 119.375 119.070 0.324 0.000 2.489 298 H HA 0.512 5.060 4.556 -0.013 0.000 0.343 298 H C 0.889 176.405 175.328 0.314 0.000 1.086 298 H CA 0.553 56.755 56.048 0.257 0.000 1.198 298 H CB 1.434 31.317 29.762 0.200 0.000 1.490 298 H HN 1.611 nan 8.280 nan 0.000 0.504 299 G N 3.720 112.286 108.800 -0.390 0.000 2.168 299 G HA2 -0.382 3.570 3.960 -0.013 0.000 0.257 299 G HA3 -0.382 3.570 3.960 -0.013 0.000 0.257 299 G C 0.765 175.700 174.900 0.059 0.000 0.997 299 G CA 0.646 45.619 45.100 -0.213 0.000 0.708 299 G HN 0.627 nan 8.290 nan 0.000 0.520 300 F N 1.114 121.018 119.950 -0.077 0.000 2.171 300 F HA 0.075 4.594 4.527 -0.013 0.000 0.300 300 F C 2.313 178.110 175.800 -0.004 0.000 1.090 300 F CA 2.244 60.136 58.000 -0.179 0.000 1.293 300 F CB 0.058 38.911 39.000 -0.246 0.000 1.013 300 F HN 0.282 nan 8.300 nan 0.000 0.486 301 E N 0.461 120.676 120.200 0.026 0.000 2.077 301 E HA -0.204 4.138 4.350 -0.013 0.000 0.193 301 E C 1.946 178.496 176.600 -0.084 0.000 0.989 301 E CA 1.778 58.158 56.400 -0.032 0.000 0.800 301 E CB -0.376 29.348 29.700 0.041 0.000 0.746 301 E HN 0.467 nan 8.360 nan 0.000 0.452 302 E N -0.682 119.502 120.200 -0.027 0.000 2.107 302 E HA -0.120 4.222 4.350 -0.013 0.000 0.191 302 E C 1.546 178.162 176.600 0.028 0.000 0.982 302 E CA 0.722 57.124 56.400 0.003 0.000 0.809 302 E CB -0.329 29.391 29.700 0.034 0.000 0.756 302 E HN 0.348 nan 8.360 nan 0.000 0.459 303 W N 1.455 122.651 121.300 -0.173 0.000 2.388 303 W HA -0.081 4.571 4.660 -0.014 0.000 0.294 303 W C 2.233 178.633 176.519 -0.200 0.000 1.212 303 W CA 1.872 59.142 57.345 -0.125 0.000 1.271 303 W CB -0.351 29.015 29.460 -0.156 0.000 1.126 303 W HN 0.068 nan 8.180 nan 0.000 0.535 304 A N 0.104 122.652 122.820 -0.454 0.000 1.877 304 A HA -0.221 4.091 4.320 -0.013 0.000 0.216 304 A C 1.780 179.141 177.584 -0.372 0.000 1.186 304 A CA 2.028 53.729 52.037 -0.560 0.000 0.620 304 A CB -1.051 17.627 19.000 -0.536 0.000 0.822 304 A HN 0.280 nan 8.150 nan 0.000 0.443 305 D N -1.682 118.579 120.400 -0.233 0.000 2.182 305 D HA -0.169 4.463 4.640 -0.013 0.000 0.201 305 D C 1.608 177.787 176.300 -0.203 0.000 0.986 305 D CA 1.571 55.468 54.000 -0.172 0.000 0.847 305 D CB -0.322 40.421 40.800 -0.095 0.000 0.942 305 D HN 0.651 nan 8.370 nan 0.000 0.467 306 Y N 1.695 121.801 120.300 -0.324 0.000 2.184 306 Y HA -0.181 4.361 4.550 -0.014 0.000 0.290 306 Y C 2.216 177.822 175.900 -0.491 0.000 1.129 306 Y CA 1.006 58.887 58.100 -0.364 0.000 1.144 306 Y CB -0.374 37.879 38.460 -0.345 0.000 0.995 306 Y HN -0.228 nan 8.280 nan 0.000 0.513 307 V N 0.843 120.330 119.914 -0.711 0.000 2.490 307 V HA -0.301 3.811 4.120 -0.013 0.000 0.250 307 V C 2.265 178.077 176.094 -0.471 0.000 1.061 307 V CA 1.909 63.771 62.300 -0.730 0.000 1.064 307 V CB -0.783 30.624 31.823 -0.693 0.000 0.670 307 V HN 0.434 nan 8.190 nan 0.000 0.461 308 L N 0.352 121.365 121.223 -0.350 0.000 2.552 308 L HA 0.238 4.570 4.340 -0.013 0.000 0.227 308 L C 1.789 178.527 176.870 -0.220 0.000 1.146 308 L CA 0.890 55.635 54.840 -0.159 0.000 0.858 308 L CB -0.566 41.389 42.059 -0.174 0.000 0.969 308 L HN 0.555 nan 8.230 nan 0.000 0.451 309 G N 0.088 108.642 108.800 -0.411 0.000 2.141 309 G HA2 -0.295 3.657 3.960 -0.013 0.000 0.242 309 G HA3 -0.295 3.657 3.960 -0.013 0.000 0.242 309 G C 0.936 175.675 174.900 -0.268 0.000 0.982 309 G CA 0.399 45.253 45.100 -0.410 0.000 0.662 309 G HN 0.376 nan 8.290 nan 0.000 0.527 310 K N -0.177 120.093 120.400 -0.217 0.000 2.283 310 K HA -0.013 4.299 4.320 -0.013 0.000 0.202 310 K C 2.638 179.176 176.600 -0.104 0.000 1.048 310 K CA 1.783 57.988 56.287 -0.136 0.000 0.948 310 K CB -0.100 32.335 32.500 -0.109 0.000 0.742 310 K HN 0.632 nan 8.250 nan 0.000 0.458 311 T N -1.150 113.341 114.554 -0.106 0.000 3.042 311 T HA -0.045 4.297 4.350 -0.013 0.000 0.245 311 T C 1.359 176.032 174.700 -0.046 0.000 1.029 311 T CA 0.595 62.671 62.100 -0.040 0.000 1.120 311 T CB -0.003 68.890 68.868 0.041 0.000 0.917 311 T HN 0.130 nan 8.240 nan 0.000 0.467 312 D N 1.047 121.386 120.400 -0.102 0.000 2.369 312 D HA 0.251 4.883 4.640 -0.013 0.000 0.211 312 D C 1.582 177.797 176.300 -0.142 0.000 1.077 312 D CA 0.371 54.314 54.000 -0.095 0.000 0.842 312 D CB -0.584 40.167 40.800 -0.082 0.000 0.947 312 D HN 0.616 nan 8.370 nan 0.000 0.509 313 G N -0.103 108.595 108.800 -0.169 0.000 2.179 313 G HA2 -0.242 3.710 3.960 -0.013 0.000 0.257 313 G HA3 -0.242 3.710 3.960 -0.013 0.000 0.257 313 G C 0.091 174.864 174.900 -0.212 0.000 1.010 313 G CA 0.608 45.612 45.100 -0.159 0.000 0.736 313 G HN 0.439 nan 8.290 nan 0.000 0.513 314 T N 1.726 116.082 114.554 -0.330 0.000 3.068 314 T HA 0.494 4.836 4.350 -0.013 0.000 0.364 314 T C -2.619 171.681 174.700 -0.665 0.000 1.161 314 T CA -0.909 60.925 62.100 -0.444 0.000 1.155 314 T CB 2.525 71.126 68.868 -0.445 0.000 1.060 314 T HN 0.047 nan 8.240 nan 0.000 0.513 315 P HA 0.144 nan 4.420 nan 0.000 0.268 315 P C -0.024 176.667 177.300 -1.016 0.000 1.204 315 P CA -0.523 62.202 63.100 -0.625 0.000 0.768 315 P CB 0.541 32.000 31.700 -0.403 0.000 0.842 316 K N 2.130 121.867 120.400 -1.104 0.000 2.751 316 K HA 0.124 4.436 4.320 -0.013 0.000 0.252 316 K C 0.538 176.585 176.600 -0.922 0.000 1.277 316 K CA 0.114 55.672 56.287 -1.215 0.000 1.226 316 K CB -1.204 30.754 32.500 -0.903 0.000 1.658 316 K HN 0.490 nan 8.250 nan 0.000 0.303 317 T N -3.265 110.755 114.554 -0.890 0.000 2.828 317 T HA 0.042 4.384 4.350 -0.013 0.000 0.290 317 T C 1.636 176.289 174.700 -0.077 0.000 1.019 317 T CA -0.583 61.144 62.100 -0.622 0.000 1.031 317 T CB 0.932 69.549 68.868 -0.417 0.000 1.001 317 T HN 0.387 nan 8.240 nan 0.000 0.531 318 C N 1.108 120.392 119.300 -0.027 0.000 2.435 318 C HA 0.019 4.471 4.460 -0.013 0.000 0.279 318 C C 2.766 177.747 174.990 -0.015 0.000 1.321 318 C CA 0.501 59.532 59.018 0.020 0.000 1.752 318 C CB -1.445 26.310 27.740 0.024 0.000 1.959 318 C HN 0.995 nan 8.230 nan 0.000 0.500 319 E N -0.222 119.966 120.200 -0.020 0.000 2.077 319 E HA -0.208 4.134 4.350 -0.013 0.000 0.193 319 E C 1.665 178.243 176.600 -0.037 0.000 0.989 319 E CA 1.246 57.624 56.400 -0.037 0.000 0.800 319 E CB -0.347 29.336 29.700 -0.029 0.000 0.746 319 E HN 0.858 nan 8.360 nan 0.000 0.452 320 W N 1.139 122.317 121.300 -0.202 0.000 2.363 320 W HA -0.123 4.529 4.660 -0.013 0.000 0.296 320 W C 2.114 178.507 176.519 -0.208 0.000 1.212 320 W CA 1.961 59.174 57.345 -0.221 0.000 1.260 320 W CB -0.273 29.006 29.460 -0.302 0.000 1.131 320 W HN 0.038 nan 8.180 nan 0.000 0.530 321 A N 0.044 122.705 122.820 -0.265 0.000 2.014 321 A HA -0.180 4.132 4.320 -0.013 0.000 0.218 321 A C 1.980 179.320 177.584 -0.406 0.000 1.163 321 A CA 1.705 53.425 52.037 -0.529 0.000 0.652 321 A CB -0.905 18.042 19.000 -0.089 0.000 0.808 321 A HN 0.554 nan 8.150 nan 0.000 0.449 322 E N -0.148 119.890 120.200 -0.270 0.000 2.072 322 E HA -0.228 4.114 4.350 -0.013 0.000 0.191 322 E C 1.932 178.381 176.600 -0.251 0.000 0.985 322 E CA 1.221 57.484 56.400 -0.228 0.000 0.801 322 E CB -0.148 29.451 29.700 -0.168 0.000 0.750 322 E HN 0.730 nan 8.360 nan 0.000 0.452 323 E N -0.123 119.905 120.200 -0.287 0.000 2.153 323 E HA -0.210 4.132 4.350 -0.013 0.000 0.194 323 E C 1.837 178.253 176.600 -0.306 0.000 0.988 323 E CA 1.180 57.420 56.400 -0.266 0.000 0.811 323 E CB 0.212 29.759 29.700 -0.255 0.000 0.746 323 E HN 0.237 nan 8.360 nan 0.000 0.466 324 E N -0.331 119.600 120.200 -0.449 0.000 2.060 324 E HA -0.077 4.265 4.350 -0.013 0.000 0.189 324 E C 2.230 178.697 176.600 -0.223 0.000 0.974 324 E CA 1.288 57.467 56.400 -0.368 0.000 0.808 324 E CB 0.013 29.353 29.700 -0.599 0.000 0.768 324 E HN 0.275 nan 8.360 nan 0.000 0.453 325 S N -1.163 114.398 115.700 -0.231 0.000 2.470 325 S HA 0.184 4.646 4.470 -0.013 0.000 0.222 325 S C 1.701 176.216 174.600 -0.141 0.000 1.024 325 S CA 0.969 59.086 58.200 -0.138 0.000 0.931 325 S CB 0.623 63.760 63.200 -0.105 0.000 0.791 325 S HN 0.305 nan 8.310 nan 0.000 0.513 326 G N 0.421 109.118 108.800 -0.171 0.000 2.175 326 G HA2 -0.219 3.733 3.960 -0.013 0.000 0.244 326 G HA3 -0.219 3.733 3.960 -0.013 0.000 0.244 326 G C 0.022 174.803 174.900 -0.198 0.000 0.982 326 G CA 0.012 45.014 45.100 -0.162 0.000 0.641 326 G HN 0.770 nan 8.290 nan 0.000 0.527 327 V N 2.362 122.137 119.914 -0.232 0.000 2.461 327 V HA 0.409 4.521 4.120 -0.013 0.000 0.275 327 V C -1.506 174.399 176.094 -0.315 0.000 1.047 327 V CA -1.516 60.585 62.300 -0.331 0.000 0.955 327 V CB 1.298 32.880 31.823 -0.401 0.000 0.988 327 V HN 0.094 nan 8.190 nan 0.000 0.471 328 P HA -0.043 nan 4.420 nan 0.000 0.261 328 P C 0.660 177.832 177.300 -0.214 0.000 1.165 328 P CA 0.538 63.499 63.100 -0.231 0.000 0.759 328 P CB 0.637 32.210 31.700 -0.213 0.000 0.772 329 A N 3.908 126.645 122.820 -0.138 0.000 1.908 329 A HA -0.251 4.061 4.320 -0.013 0.000 0.218 329 A C 2.194 179.744 177.584 -0.057 0.000 1.181 329 A CA 2.043 54.026 52.037 -0.090 0.000 0.627 329 A CB -1.781 17.183 19.000 -0.060 0.000 0.818 329 A HN 0.754 nan 8.150 nan 0.000 0.445 330 C N -0.656 118.614 119.300 -0.050 0.000 2.425 330 C HA -0.053 4.399 4.460 -0.013 0.000 0.277 330 C C 2.242 177.234 174.990 0.003 0.000 1.280 330 C CA 1.022 60.034 59.018 -0.010 0.000 1.744 330 C CB -1.550 26.186 27.740 -0.006 0.000 1.989 330 C HN 0.659 nan 8.230 nan 0.000 0.491 331 E N 1.300 121.463 120.200 -0.062 0.000 2.107 331 E HA -0.029 4.313 4.350 -0.013 0.000 0.191 331 E C 2.128 178.753 176.600 0.042 0.000 0.982 331 E CA 1.189 57.571 56.400 -0.030 0.000 0.809 331 E CB -0.189 29.361 29.700 -0.250 0.000 0.756 331 E HN 0.712 nan 8.360 nan 0.000 0.459 332 I N 0.972 121.493 120.570 -0.082 0.000 2.179 332 I HA -0.267 3.895 4.170 -0.013 0.000 0.242 332 I C 2.765 178.968 176.117 0.143 0.000 1.088 332 I CA 1.109 62.436 61.300 0.046 0.000 1.357 332 I CB -0.242 37.746 38.000 -0.021 0.000 1.051 332 I HN 0.019 nan 8.210 nan 0.000 0.409 333 R N 1.256 121.818 120.500 0.102 0.000 2.092 333 R HA -0.125 4.207 4.340 -0.013 0.000 0.231 333 R C 2.384 178.791 176.300 0.178 0.000 1.119 333 R CA 1.366 57.545 56.100 0.131 0.000 0.970 333 R CB -0.194 30.168 30.300 0.104 0.000 0.864 333 R HN 0.335 nan 8.270 nan 0.000 0.440 334 A N 1.165 124.088 122.820 0.172 0.000 1.902 334 A HA -0.173 4.139 4.320 -0.013 0.000 0.217 334 A C 2.004 179.740 177.584 0.254 0.000 1.181 334 A CA 1.256 53.407 52.037 0.191 0.000 0.623 334 A CB -0.558 18.543 19.000 0.169 0.000 0.818 334 A HN 0.387 nan 8.150 nan 0.000 0.443 335 L N -0.289 121.122 121.223 0.312 0.000 2.027 335 L HA 0.002 4.334 4.340 -0.013 0.000 0.206 335 L C 2.690 179.847 176.870 0.479 0.000 1.074 335 L CA 2.154 57.219 54.840 0.374 0.000 0.745 335 L CB -0.921 41.392 42.059 0.424 0.000 0.898 335 L HN 0.336 nan 8.230 nan 0.000 0.433 336 A N -0.287 122.777 122.820 0.407 0.000 1.917 336 A HA -0.263 4.049 4.320 -0.013 0.000 0.219 336 A C 2.432 180.412 177.584 0.660 0.000 1.182 336 A CA 2.125 54.423 52.037 0.435 0.000 0.633 336 A CB -0.567 18.497 19.000 0.106 0.000 0.819 336 A HN 0.536 nan 8.150 nan 0.000 0.448 337 R N -1.554 119.205 120.500 0.432 0.000 2.062 337 R HA -0.115 4.217 4.340 -0.013 0.000 0.229 337 R C 2.533 179.027 176.300 0.323 0.000 1.128 337 R CA 1.466 57.777 56.100 0.352 0.000 0.960 337 R CB -0.333 30.110 30.300 0.239 0.000 0.855 337 R HN 0.580 nan 8.270 nan 0.000 0.432 338 Q N 0.210 120.198 119.800 0.314 0.000 2.096 338 Q HA -0.202 4.130 4.340 -0.013 0.000 0.204 338 Q C 1.636 177.836 176.000 0.334 0.000 0.982 338 Q CA 1.545 57.505 55.803 0.262 0.000 0.850 338 Q CB -0.346 28.526 28.738 0.223 0.000 0.901 338 Q HN 0.408 nan 8.270 nan 0.000 0.422 339 W N 0.295 121.737 121.300 0.238 0.000 2.338 339 W HA -0.125 4.527 4.660 -0.014 0.000 0.304 339 W C 1.918 178.508 176.519 0.119 0.000 1.212 339 W CA 2.120 59.620 57.345 0.258 0.000 1.264 339 W CB -0.874 28.884 29.460 0.497 0.000 1.142 339 W HN 0.281 nan 8.180 nan 0.000 0.512 340 A N 0.897 123.924 122.820 0.344 0.000 1.929 340 A HA -0.194 4.118 4.320 -0.013 0.000 0.216 340 A C 2.009 179.588 177.584 -0.009 0.000 1.176 340 A CA 2.133 54.122 52.037 -0.079 0.000 0.628 340 A CB -0.699 18.172 19.000 -0.214 0.000 0.816 340 A HN 0.450 nan 8.150 nan 0.000 0.444 341 K N -1.549 118.900 120.400 0.081 0.000 2.393 341 K HA 0.152 4.464 4.320 -0.013 0.000 0.193 341 K C 0.009 176.645 176.600 0.060 0.000 1.026 341 K CA 0.082 56.401 56.287 0.052 0.000 1.064 341 K CB 0.272 32.811 32.500 0.065 0.000 0.833 341 K HN 0.035 nan 8.250 nan 0.000 0.521 342 K N 1.506 121.962 120.400 0.093 0.000 2.221 342 K HA 0.255 4.567 4.320 -0.013 0.000 0.243 342 K C -0.779 175.860 176.600 0.065 0.000 0.968 342 K CA -0.917 55.418 56.287 0.081 0.000 0.846 342 K CB 1.130 33.687 32.500 0.095 0.000 1.141 342 K HN -0.028 nan 8.250 nan 0.000 0.434 343 N N 1.726 120.461 118.700 0.058 0.000 2.406 343 N HA 0.082 4.814 4.740 -0.013 0.000 0.265 343 N C -0.785 174.747 175.510 0.037 0.000 1.203 343 N CA 0.395 53.461 53.050 0.025 0.000 0.945 343 N CB 0.269 38.812 38.487 0.093 0.000 1.165 343 N HN 0.289 nan 8.380 nan 0.000 0.485 344 T N 2.590 117.116 114.554 -0.047 0.000 2.807 344 T HA 0.363 4.705 4.350 -0.013 0.000 0.279 344 T C -0.483 174.111 174.700 -0.177 0.000 0.993 344 T CA -0.393 61.653 62.100 -0.090 0.000 0.970 344 T CB 0.608 69.323 68.868 -0.254 0.000 0.950 344 T HN 0.188 nan 8.240 nan 0.000 0.441 345 Y N 1.936 122.201 120.300 -0.058 0.000 2.341 345 Y HA 0.538 5.080 4.550 -0.013 0.000 0.337 345 Y C -0.049 175.778 175.900 -0.121 0.000 1.014 345 Y CA -1.342 56.769 58.100 0.018 0.000 1.111 345 Y CB 1.141 39.703 38.460 0.171 0.000 1.194 345 Y HN 0.416 nan 8.280 nan 0.000 0.462 346 L N 3.936 125.228 121.223 0.116 0.000 2.278 346 L HA 0.584 4.916 4.340 -0.013 0.000 0.287 346 L C 0.147 177.032 176.870 0.025 0.000 1.072 346 L CA -0.383 54.498 54.840 0.069 0.000 0.819 346 L CB 0.255 42.491 42.059 0.295 0.000 1.176 346 L HN 0.715 nan 8.230 nan 0.000 0.435 347 A N 5.713 128.445 122.820 -0.147 0.000 3.094 347 A HA 0.702 5.014 4.320 -0.013 0.000 0.288 347 A C 0.442 178.069 177.584 0.072 0.000 1.519 347 A CA -0.074 51.832 52.037 -0.218 0.000 1.227 347 A CB -0.680 17.852 19.000 -0.779 0.000 1.175 347 A HN 0.920 nan 8.150 nan 0.000 0.568 348 A N 1.336 124.264 122.820 0.180 0.000 2.347 348 A HA 0.630 4.942 4.320 -0.013 0.000 0.287 348 A C 1.035 178.870 177.584 0.419 0.000 1.199 348 A CA 0.534 52.809 52.037 0.397 0.000 0.851 348 A CB -0.651 18.514 19.000 0.274 0.000 1.118 348 A HN 2.504 nan 8.150 nan 0.000 0.525 349 G N 1.491 110.616 108.800 0.541 0.000 2.814 349 G HA2 0.184 4.136 3.960 -0.013 0.000 0.677 349 G HA3 0.184 4.136 3.960 -0.013 0.000 0.677 349 G C 0.835 175.853 174.900 0.197 0.000 1.429 349 G CA -0.118 45.214 45.100 0.387 0.000 0.868 349 G HN 1.689 nan 8.290 nan 0.000 0.553 350 G N -1.014 107.876 108.800 0.150 0.000 2.551 350 G HA2 0.296 4.248 3.960 -0.013 0.000 0.216 350 G HA3 0.296 4.248 3.960 -0.013 0.000 0.216 350 G C 1.706 176.594 174.900 -0.020 0.000 1.137 350 G CA 1.613 46.755 45.100 0.070 0.000 0.798 350 G HN 1.292 nan 8.290 nan 0.000 0.536 351 L N 0.039 121.228 121.223 -0.058 0.000 2.416 351 L HA 0.462 4.794 4.340 -0.013 0.000 0.216 351 L C 1.285 177.963 176.870 -0.320 0.000 1.098 351 L CA 1.405 56.091 54.840 -0.256 0.000 0.840 351 L CB 0.240 41.952 42.059 -0.579 0.000 0.981 351 L HN 0.318 nan 8.230 nan 0.000 0.462 352 G N -0.797 107.844 108.800 -0.265 0.000 2.919 352 G HA2 0.374 4.326 3.960 -0.013 0.000 0.225 352 G HA3 0.374 4.326 3.960 -0.013 0.000 0.225 352 G C 0.285 174.908 174.900 -0.461 0.000 1.117 352 G CA -0.197 44.745 45.100 -0.263 0.000 1.033 352 G HN 1.118 nan 8.290 nan 0.000 0.532 353 G N -0.765 107.745 108.800 -0.484 0.000 2.315 353 G HA2 0.484 4.436 3.960 -0.013 0.000 0.296 353 G HA3 0.484 4.436 3.960 -0.013 0.000 0.296 353 G C 0.344 175.015 174.900 -0.381 0.000 1.289 353 G CA 0.444 44.958 45.100 -0.977 0.000 0.996 353 G HN 1.785 nan 8.290 nan 0.000 0.487 354 W N -1.367 119.612 121.300 -0.535 0.000 2.601 354 W HA 0.283 4.935 4.660 -0.013 0.000 0.199 354 W C 1.294 178.051 176.519 0.396 0.000 0.658 354 W CA 2.409 59.729 57.345 -0.043 0.000 0.798 354 W CB -1.511 27.815 29.460 -0.223 0.000 1.018 354 W HN 2.891 nan 8.180 nan 0.000 0.391 355 G N -1.327 107.728 108.800 0.425 0.000 3.069 355 G HA2 0.471 4.423 3.960 -0.013 0.000 0.686 355 G HA3 0.471 4.423 3.960 -0.013 0.000 0.686 355 G C 0.402 175.304 174.900 0.003 0.000 1.161 355 G CA 0.456 45.697 45.100 0.235 0.000 0.804 355 G HN 1.704 nan 8.290 nan 0.000 0.608 356 G N 0.626 109.364 108.800 -0.104 0.000 2.499 356 G HA2 0.196 4.148 3.960 -0.013 0.000 0.221 356 G HA3 0.196 4.148 3.960 -0.013 0.000 0.221 356 G C 1.989 176.772 174.900 -0.195 0.000 1.109 356 G CA 2.439 47.465 45.100 -0.123 0.000 0.749 356 G HN 2.036 nan 8.290 nan 0.000 0.568 357 A N 0.386 122.931 122.820 -0.457 0.000 2.015 357 A HA -0.080 4.232 4.320 -0.013 0.000 0.219 357 A C 2.601 179.867 177.584 -0.531 0.000 1.163 357 A CA 1.785 53.383 52.037 -0.733 0.000 0.646 357 A CB -0.963 16.978 19.000 -1.765 0.000 0.806 357 A HN 0.955 nan 8.150 nan 0.000 0.448 358 C N -0.103 119.087 119.300 -0.184 0.000 2.456 358 C HA 0.171 4.623 4.460 -0.013 0.000 0.279 358 C C 1.487 176.517 174.990 0.067 0.000 1.427 358 C CA 0.287 59.377 59.018 0.121 0.000 1.778 358 C CB -1.263 26.771 27.740 0.491 0.000 1.842 358 C HN 0.598 nan 8.230 nan 0.000 0.531 359 R N 0.823 121.330 120.500 0.012 0.000 2.860 359 R HA 0.736 5.068 4.340 -0.013 0.000 0.282 359 R C -0.510 175.784 176.300 -0.010 0.000 1.408 359 R CA 0.242 56.366 56.100 0.040 0.000 1.636 359 R CB 0.227 30.563 30.300 0.061 0.000 1.187 359 R HN 0.435 nan 8.270 nan 0.000 0.611 360 A N 0.597 123.389 122.820 -0.047 0.000 2.602 360 A HA 0.378 4.690 4.320 -0.013 0.000 0.290 360 A C 0.644 178.163 177.584 -0.108 0.000 1.114 360 A CA -0.415 51.590 52.037 -0.054 0.000 0.683 360 A CB 1.283 20.316 19.000 0.055 0.000 1.281 360 A HN 0.441 nan 8.150 nan 0.000 0.416 361 S N 0.221 115.733 115.700 -0.313 0.000 2.493 361 S HA -0.203 4.259 4.470 -0.013 0.000 0.243 361 S C 0.994 175.451 174.600 -0.239 0.000 0.991 361 S CA 1.917 59.717 58.200 -0.666 0.000 0.957 361 S CB -0.602 61.641 63.200 -1.595 0.000 0.756 361 S HN 1.213 nan 8.310 nan 0.000 0.521 362 H N -1.287 117.622 119.070 -0.268 0.000 2.784 362 H HA 0.442 4.990 4.556 -0.013 0.000 0.273 362 H C 1.592 176.823 175.328 -0.161 0.000 1.112 362 H CA 0.072 55.965 56.048 -0.257 0.000 1.162 362 H CB -0.835 28.689 29.762 -0.397 0.000 1.586 362 H HN 0.319 nan 8.280 nan 0.000 0.548 363 G N 1.980 110.562 108.800 -0.364 0.000 2.469 363 G HA2 -0.239 3.713 3.960 -0.013 0.000 0.220 363 G HA3 -0.239 3.713 3.960 -0.013 0.000 0.220 363 G C 1.637 176.453 174.900 -0.139 0.000 1.136 363 G CA 1.198 46.142 45.100 -0.260 0.000 0.759 363 G HN 0.412 nan 8.290 nan 0.000 0.562 364 I N 0.406 120.946 120.570 -0.050 0.000 2.179 364 I HA -0.110 4.052 4.170 -0.013 0.000 0.242 364 I C 2.623 178.685 176.117 -0.093 0.000 1.088 364 I CA 1.082 62.373 61.300 -0.014 0.000 1.357 364 I CB -0.133 37.928 38.000 0.101 0.000 1.051 364 I HN 0.085 nan 8.210 nan 0.000 0.409 365 E N -0.248 119.927 120.200 -0.041 0.000 2.208 365 E HA -0.222 4.120 4.350 -0.013 0.000 0.193 365 E C 1.643 178.206 176.600 -0.062 0.000 0.988 365 E CA 0.806 57.251 56.400 0.075 0.000 0.828 365 E CB -0.384 29.468 29.700 0.253 0.000 0.763 365 E HN 0.597 nan 8.360 nan 0.000 0.478 366 W N 2.012 123.089 121.300 -0.373 0.000 2.379 366 W HA -0.102 4.550 4.660 -0.013 0.000 0.307 366 W C 2.337 178.457 176.519 -0.664 0.000 1.200 366 W CA 2.267 59.354 57.345 -0.429 0.000 1.297 366 W CB -0.461 28.695 29.460 -0.507 0.000 1.140 366 W HN 0.038 nan 8.180 nan 0.000 0.507 367 A N 0.940 123.192 122.820 -0.945 0.000 1.883 367 A HA -0.202 4.110 4.320 -0.013 0.000 0.217 367 A C 2.085 178.873 177.584 -1.327 0.000 1.186 367 A CA 1.924 52.950 52.037 -1.686 0.000 0.624 367 A CB -0.871 17.207 19.000 -1.537 0.000 0.822 367 A HN 0.383 nan 8.150 nan 0.000 0.444 368 R N -0.950 118.986 120.500 -0.940 0.000 2.152 368 R HA -0.104 4.228 4.340 -0.013 0.000 0.232 368 R C 2.274 177.835 176.300 -1.232 0.000 1.117 368 R CA 0.983 56.476 56.100 -1.010 0.000 0.981 368 R CB -0.487 29.312 30.300 -0.835 0.000 0.870 368 R HN 0.561 nan 8.270 nan 0.000 0.451 369 G N 0.661 108.818 108.800 -1.073 0.000 2.403 369 G HA2 -0.190 3.762 3.960 -0.013 0.000 0.216 369 G HA3 -0.190 3.762 3.960 -0.013 0.000 0.216 369 G C 1.425 175.888 174.900 -0.729 0.000 1.154 369 G CA 0.166 44.805 45.100 -0.767 0.000 0.784 369 G HN 0.051 nan 8.290 nan 0.000 0.538 370 M N 0.424 119.434 119.600 -0.983 0.000 2.159 370 M HA 0.107 4.579 4.480 -0.013 0.000 0.263 370 M C 2.540 178.527 176.300 -0.522 0.000 1.063 370 M CA 0.873 55.700 55.300 -0.788 0.000 1.110 370 M CB -0.861 31.134 32.600 -1.008 0.000 1.374 370 M HN 0.239 nan 8.290 nan 0.000 0.411 371 I N -0.092 120.044 120.570 -0.724 0.000 2.286 371 I HA -0.195 3.966 4.170 -0.013 0.000 0.245 371 I C 2.637 178.479 176.117 -0.459 0.000 1.104 371 I CA 0.887 61.772 61.300 -0.692 0.000 1.397 371 I CB -0.602 36.739 38.000 -1.099 0.000 1.072 371 I HN 0.185 nan 8.210 nan 0.000 0.417 372 A N 1.154 123.653 122.820 -0.536 0.000 1.865 372 A HA -0.212 4.100 4.320 -0.013 0.000 0.217 372 A C 2.160 179.767 177.584 0.040 0.000 1.191 372 A CA 1.629 53.499 52.037 -0.277 0.000 0.623 372 A CB -0.844 17.974 19.000 -0.303 0.000 0.826 372 A HN 0.268 nan 8.150 nan 0.000 0.444 373 L N -0.372 120.843 121.223 -0.013 0.000 2.012 373 L HA -0.158 4.174 4.340 -0.013 0.000 0.210 373 L C 3.046 180.041 176.870 0.210 0.000 1.073 373 L CA 2.068 56.984 54.840 0.126 0.000 0.748 373 L CB -1.289 40.729 42.059 -0.068 0.000 0.891 373 L HN 0.425 nan 8.230 nan 0.000 0.431 374 A N -1.534 121.372 122.820 0.143 0.000 1.883 374 A HA -0.228 4.084 4.320 -0.013 0.000 0.217 374 A C 2.356 180.001 177.584 0.102 0.000 1.186 374 A CA 2.390 54.530 52.037 0.171 0.000 0.624 374 A CB -1.068 18.021 19.000 0.148 0.000 0.822 374 A HN 0.457 nan 8.150 nan 0.000 0.444 375 T N 0.066 114.694 114.554 0.125 0.000 2.746 375 T HA -0.152 4.190 4.350 -0.013 0.000 0.267 375 T C 1.905 176.682 174.700 0.128 0.000 1.039 375 T CA 1.771 63.999 62.100 0.214 0.000 1.142 375 T CB -0.321 68.732 68.868 0.309 0.000 0.866 375 T HN 0.438 nan 8.240 nan 0.000 0.444 376 M N 0.710 120.405 119.600 0.159 0.000 2.279 376 M HA -0.056 4.416 4.480 -0.013 0.000 0.264 376 M C 1.884 178.154 176.300 -0.050 0.000 1.062 376 M CA 1.149 56.522 55.300 0.121 0.000 1.099 376 M CB -0.135 32.616 32.600 0.252 0.000 1.394 376 M HN 0.058 nan 8.290 nan 0.000 0.426 377 Q N -0.161 119.546 119.800 -0.155 0.000 2.320 377 Q HA 0.181 4.513 4.340 -0.013 0.000 0.201 377 Q C 0.684 176.463 176.000 -0.368 0.000 0.910 377 Q CA 0.445 56.090 55.803 -0.264 0.000 0.946 377 Q CB 0.299 28.944 28.738 -0.154 0.000 1.062 377 Q HN 0.643 nan 8.270 nan 0.000 0.503 378 G N 2.805 111.203 108.800 -0.669 0.000 2.324 378 G HA2 -0.286 3.666 3.960 -0.013 0.000 0.292 378 G HA3 -0.286 3.666 3.960 -0.013 0.000 0.292 378 G C 0.273 174.707 174.900 -0.777 0.000 1.079 378 G CA 0.481 44.708 45.100 -1.455 0.000 1.026 378 G HN 0.458 nan 8.290 nan 0.000 0.506 379 M N -0.831 118.539 119.600 -0.383 0.000 2.248 379 M HA 0.434 4.906 4.480 -0.013 0.000 0.343 379 M C 1.416 177.744 176.300 0.048 0.000 1.243 379 M CA 1.592 56.857 55.300 -0.059 0.000 1.025 379 M CB 0.734 33.406 32.600 0.121 0.000 1.759 379 M HN 1.706 nan 8.290 nan 0.000 0.452 380 G N 2.712 111.534 108.800 0.038 0.000 2.391 380 G HA2 -0.216 3.736 3.960 -0.013 0.000 0.204 380 G HA3 -0.216 3.736 3.960 -0.013 0.000 0.204 380 G C -0.054 174.867 174.900 0.035 0.000 1.012 380 G CA 0.081 45.224 45.100 0.073 0.000 0.651 380 G HN 1.051 nan 8.290 nan 0.000 0.494 381 K N 1.372 121.760 120.400 -0.019 0.000 2.154 381 K HA 0.592 4.904 4.320 -0.013 0.000 0.264 381 K C -2.826 173.726 176.600 -0.080 0.000 1.008 381 K CA -1.687 54.574 56.287 -0.044 0.000 0.937 381 K CB 1.220 33.675 32.500 -0.075 0.000 1.002 381 K HN 0.034 nan 8.250 nan 0.000 0.469 382 P HA -0.069 nan 4.420 nan 0.000 0.258 382 P C 0.440 177.610 177.300 -0.215 0.000 1.172 382 P CA 1.437 64.445 63.100 -0.153 0.000 0.762 382 P CB 0.360 31.861 31.700 -0.331 0.000 0.764 383 G N 1.858 110.640 108.800 -0.030 0.000 2.159 383 G HA2 -0.206 3.746 3.960 -0.013 0.000 0.256 383 G HA3 -0.206 3.746 3.960 -0.013 0.000 0.256 383 G C 0.195 174.799 174.900 -0.493 0.000 0.977 383 G CA 0.180 45.240 45.100 -0.065 0.000 0.652 383 G HN 0.811 nan 8.290 nan 0.000 0.531 384 S N -0.209 115.160 115.700 -0.550 0.000 2.720 384 S HA 0.676 5.138 4.470 -0.013 0.000 0.278 384 S C -0.903 173.472 174.600 -0.374 0.000 1.172 384 S CA 0.072 57.965 58.200 -0.513 0.000 1.019 384 S CB 1.282 64.317 63.200 -0.275 0.000 1.049 384 S HN 0.820 nan 8.310 nan 0.000 0.483 385 N N 2.632 121.131 118.700 -0.335 0.000 3.501 385 N HA 0.234 4.966 4.740 -0.013 0.000 0.235 385 N C -1.866 173.761 175.510 0.195 0.000 1.442 385 N CA -0.510 52.551 53.050 0.019 0.000 0.872 385 N CB 1.346 39.921 38.487 0.147 0.000 1.414 385 N HN 0.691 nan 8.380 nan 0.000 0.485 386 M N 1.698 121.439 119.600 0.235 0.000 2.080 386 M HA 0.405 4.877 4.480 -0.013 0.000 0.350 386 M C -1.596 174.892 176.300 0.314 0.000 1.173 386 M CA -0.410 55.035 55.300 0.242 0.000 1.052 386 M CB 0.456 33.177 32.600 0.202 0.000 1.577 386 M HN 0.517 nan 8.290 nan 0.000 0.455 387 W N 3.250 124.585 121.300 0.057 0.000 3.439 387 W HA 0.363 5.015 4.660 -0.013 0.000 0.323 387 W C -1.060 175.391 176.519 -0.113 0.000 1.174 387 W CA -0.550 56.778 57.345 -0.029 0.000 1.224 387 W CB 1.536 30.998 29.460 0.002 0.000 1.348 387 W HN 0.503 nan 8.180 nan 0.000 0.498 388 S N 2.193 117.580 115.700 -0.521 0.000 2.577 388 S HA 0.032 4.494 4.470 -0.013 0.000 0.219 388 S C 1.318 175.417 174.600 -0.835 0.000 0.962 388 S CA 0.889 58.750 58.200 -0.565 0.000 0.921 388 S CB -0.055 62.993 63.200 -0.253 0.000 0.789 388 S HN 1.063 nan 8.310 nan 0.000 0.497 389 T N -1.094 112.384 114.554 -1.794 0.000 6.157 389 T HA -0.266 4.076 4.350 -0.013 0.000 0.281 389 T C 0.976 175.321 174.700 -0.592 0.000 2.039 389 T CA 1.938 63.072 62.100 -1.609 0.000 3.312 389 T CB -2.699 65.592 68.868 -0.961 0.000 1.589 389 T HN 0.563 nan 8.240 nan 0.000 1.129 390 T N -3.088 111.216 114.554 -0.417 0.000 3.023 390 T HA 0.380 4.722 4.350 -0.013 0.000 0.249 390 T C 0.769 175.422 174.700 -0.078 0.000 1.050 390 T CA 0.136 62.125 62.100 -0.185 0.000 1.088 390 T CB 0.370 69.137 68.868 -0.168 0.000 0.946 390 T HN 0.756 nan 8.240 nan 0.000 0.480 391 Q N -0.147 119.646 119.800 -0.013 0.000 2.385 391 Q HA 0.572 4.904 4.340 -0.013 0.000 0.262 391 Q C 0.511 176.670 176.000 0.266 0.000 1.050 391 Q CA -0.468 55.361 55.803 0.042 0.000 0.903 391 Q CB 1.715 30.399 28.738 -0.090 0.000 1.325 391 Q HN 0.427 nan 8.270 nan 0.000 0.485 392 G N -0.585 108.273 108.800 0.097 0.000 2.179 392 G HA2 -0.210 3.742 3.960 -0.013 0.000 0.220 392 G HA3 -0.210 3.742 3.960 -0.013 0.000 0.220 392 G C -0.040 174.864 174.900 0.008 0.000 0.990 392 G CA -0.107 45.032 45.100 0.065 0.000 0.646 392 G HN 0.368 nan 8.290 nan 0.000 0.517 393 V N 2.684 122.590 119.914 -0.013 0.000 2.599 393 V HA 0.271 4.383 4.120 -0.013 0.000 0.300 393 V C -0.622 175.309 176.094 -0.272 0.000 1.034 393 V CA -0.072 62.089 62.300 -0.230 0.000 1.115 393 V CB 1.086 32.821 31.823 -0.146 0.000 0.934 393 V HN 0.271 nan 8.190 nan 0.000 0.485 394 P HA 0.135 nan 4.420 nan 0.000 0.238 394 P C -0.208 176.796 177.300 -0.494 0.000 1.714 394 P CA 0.067 62.863 63.100 -0.507 0.000 0.908 394 P CB -0.076 31.339 31.700 -0.475 0.000 1.893 395 L N 0.080 121.071 121.223 -0.387 0.000 2.456 395 L HA 0.278 4.610 4.340 -0.013 0.000 0.257 395 L C 1.131 177.832 176.870 -0.283 0.000 1.162 395 L CA -0.606 54.149 54.840 -0.141 0.000 0.808 395 L CB 0.157 42.336 42.059 0.199 0.000 1.136 395 L HN -0.030 nan 8.230 nan 0.000 0.466 396 D N 0.307 120.691 120.400 -0.027 0.000 2.357 396 D HA -0.025 4.607 4.640 -0.013 0.000 0.265 396 D C 0.654 177.116 176.300 0.270 0.000 1.334 396 D CA 0.435 54.463 54.000 0.047 0.000 0.984 396 D CB 0.155 41.036 40.800 0.135 0.000 1.077 396 D HN 0.304 nan 8.370 nan 0.000 0.514 397 Y N 1.514 122.015 120.300 0.334 0.000 2.571 397 Y HA -0.055 4.487 4.550 -0.013 0.000 0.294 397 Y C 1.955 178.062 175.900 0.346 0.000 1.141 397 Y CA 0.065 58.413 58.100 0.413 0.000 1.308 397 Y CB 0.305 38.936 38.460 0.284 0.000 1.002 397 Y HN 0.407 nan 8.280 nan 0.000 0.551 398 E N 0.088 120.528 120.200 0.400 0.000 2.216 398 E HA -0.105 4.237 4.350 -0.013 0.000 0.192 398 E C 0.034 176.846 176.600 0.354 0.000 0.988 398 E CA -0.009 56.578 56.400 0.312 0.000 0.834 398 E CB 0.057 29.893 29.700 0.227 0.000 0.772 398 E HN 0.190 nan 8.360 nan 0.000 0.479 399 F N 1.209 121.313 119.950 0.257 0.000 2.495 399 F HA 0.087 4.606 4.527 -0.013 0.000 0.365 399 F C -0.474 175.504 175.800 0.298 0.000 1.090 399 F CA -0.577 57.574 58.000 0.251 0.000 1.235 399 F CB 0.347 39.472 39.000 0.209 0.000 1.119 399 F HN -0.133 nan 8.300 nan 0.000 0.562 400 Y N 8.159 128.161 120.300 -0.498 0.000 2.369 400 Y HA 0.452 4.994 4.550 -0.013 0.000 0.337 400 Y C -1.920 173.779 175.900 -0.335 0.000 0.961 400 Y CA -1.549 56.390 58.100 -0.269 0.000 1.186 400 Y CB 0.486 38.859 38.460 -0.146 0.000 1.139 400 Y HN 0.520 nan 8.280 nan 0.000 0.494 401 F N 8.787 128.239 119.950 -0.829 0.000 2.539 401 F HA 0.630 5.149 4.527 -0.014 0.000 0.318 401 F C -2.655 172.748 175.800 -0.661 0.000 1.135 401 F CA -2.778 54.798 58.000 -0.706 0.000 0.915 401 F CB 1.829 40.698 39.000 -0.218 0.000 1.176 401 F HN 0.393 nan 8.300 nan 0.000 0.440 402 P HA 0.248 nan 4.420 nan 0.000 0.268 402 P C -0.345 176.774 177.300 -0.302 0.000 1.205 402 P CA -0.062 62.604 63.100 -0.724 0.000 0.771 402 P CB 0.771 31.732 31.700 -1.232 0.000 0.858 403 G N 1.244 109.924 108.800 -0.200 0.000 2.451 403 G HA2 0.281 4.232 3.960 -0.013 0.000 0.303 403 G HA3 0.281 4.232 3.960 -0.013 0.000 0.303 403 G C 0.283 174.947 174.900 -0.392 0.000 1.166 403 G CA -0.541 44.419 45.100 -0.234 0.000 0.884 403 G HN 0.565 nan 8.290 nan 0.000 0.514 404 Y N -0.606 119.445 120.300 -0.416 0.000 2.315 404 Y HA 0.013 4.555 4.550 -0.013 0.000 0.288 404 Y C 2.359 177.902 175.900 -0.596 0.000 1.154 404 Y CA 1.020 58.769 58.100 -0.586 0.000 1.229 404 Y CB -0.663 37.125 38.460 -1.119 0.000 0.980 404 Y HN 0.362 nan 8.280 nan 0.000 0.540 405 A N 0.847 123.098 122.820 -0.949 0.000 2.209 405 A HA -0.068 4.244 4.320 -0.013 0.000 0.212 405 A C 1.732 179.069 177.584 -0.412 0.000 1.158 405 A CA 0.867 52.365 52.037 -0.899 0.000 0.742 405 A CB -0.688 17.654 19.000 -1.095 0.000 0.790 405 A HN 0.639 nan 8.150 nan 0.000 0.472 406 E N -0.984 119.063 120.200 -0.256 0.000 2.463 406 E HA 0.245 4.587 4.350 -0.013 0.000 0.191 406 E C 1.208 177.877 176.600 0.115 0.000 1.083 406 E CA 0.226 56.614 56.400 -0.021 0.000 0.872 406 E CB -0.230 29.463 29.700 -0.010 0.000 0.966 406 E HN 0.701 nan 8.360 nan 0.000 0.491 407 G N 0.492 109.370 108.800 0.131 0.000 2.199 407 G HA2 -0.376 3.576 3.960 -0.013 0.000 0.254 407 G HA3 -0.376 3.576 3.960 -0.013 0.000 0.254 407 G C 0.937 176.035 174.900 0.329 0.000 0.982 407 G CA 0.034 45.304 45.100 0.282 0.000 0.632 407 G HN 0.674 nan 8.290 nan 0.000 0.529 408 G N 0.813 109.805 108.800 0.320 0.000 2.692 408 G HA2 -0.311 3.641 3.960 -0.013 0.000 0.339 408 G HA3 -0.311 3.641 3.960 -0.013 0.000 0.339 408 G C 1.323 176.518 174.900 0.490 0.000 1.226 408 G CA 2.529 47.916 45.100 0.478 0.000 0.979 408 G HN 2.062 nan 8.290 nan 0.000 0.549 409 I N -0.237 120.451 120.570 0.196 0.000 3.891 409 I HA 0.505 4.667 4.170 -0.013 0.000 0.331 409 I C 1.856 178.016 176.117 0.072 0.000 1.406 409 I CA 1.095 62.373 61.300 -0.037 0.000 1.139 409 I CB 0.496 38.019 38.000 -0.796 0.000 1.056 409 I HN 0.442 nan 8.210 nan 0.000 0.399 410 S N 0.334 116.156 115.700 0.203 0.000 2.468 410 S HA 0.262 4.724 4.470 -0.013 0.000 0.226 410 S C 1.797 176.448 174.600 0.084 0.000 1.051 410 S CA 0.577 58.871 58.200 0.157 0.000 0.943 410 S CB -0.294 63.036 63.200 0.217 0.000 0.810 410 S HN 0.755 nan 8.310 nan 0.000 0.509 411 G N 2.123 111.022 108.800 0.165 0.000 2.258 411 G HA2 -0.250 3.702 3.960 -0.013 0.000 0.274 411 G HA3 -0.250 3.702 3.960 -0.013 0.000 0.274 411 G C -0.260 174.551 174.900 -0.147 0.000 1.021 411 G CA 0.418 45.493 45.100 -0.040 0.000 0.798 411 G HN 0.644 nan 8.290 nan 0.000 0.507 412 D N -0.203 120.162 120.400 -0.058 0.000 2.402 412 D HA 0.311 4.943 4.640 -0.013 0.000 0.235 412 D C 1.597 177.836 176.300 -0.101 0.000 1.226 412 D CA -0.230 53.690 54.000 -0.134 0.000 0.918 412 D CB -0.152 40.511 40.800 -0.228 0.000 1.043 412 D HN 0.163 nan 8.370 nan 0.000 0.506 413 C N 2.695 121.924 119.300 -0.117 0.000 2.432 413 C HA -0.070 4.382 4.460 -0.013 0.000 0.282 413 C C 2.246 177.220 174.990 -0.026 0.000 1.388 413 C CA 0.288 59.267 59.018 -0.065 0.000 1.777 413 C CB -0.672 27.013 27.740 -0.091 0.000 1.882 413 C HN 0.716 nan 8.230 nan 0.000 0.520 414 E N 0.868 121.021 120.200 -0.079 0.000 2.250 414 E HA -0.011 4.331 4.350 -0.013 0.000 0.192 414 E C 1.329 177.878 176.600 -0.085 0.000 0.986 414 E CA 0.736 57.093 56.400 -0.071 0.000 0.849 414 E CB 0.052 29.687 29.700 -0.109 0.000 0.797 414 E HN 0.575 nan 8.360 nan 0.000 0.482 415 N N 0.236 118.836 118.700 -0.168 0.000 2.235 415 N HA 0.079 4.811 4.740 -0.013 0.000 0.231 415 N C -0.739 174.810 175.510 0.064 0.000 1.177 415 N CA 0.415 53.356 53.050 -0.182 0.000 0.874 415 N CB 1.436 39.532 38.487 -0.653 0.000 1.097 415 N HN 0.102 nan 8.380 nan 0.000 0.518 416 S N -1.397 114.378 115.700 0.125 0.000 2.656 416 S HA 0.611 5.073 4.470 -0.013 0.000 0.273 416 S C -0.368 174.338 174.600 0.176 0.000 1.168 416 S CA -0.628 57.718 58.200 0.244 0.000 0.817 416 S CB 1.462 64.832 63.200 0.283 0.000 1.146 416 S HN -0.050 nan 8.310 nan 0.000 0.475 417 A N 0.070 122.982 122.820 0.153 0.000 2.411 417 A HA 0.691 5.003 4.320 -0.013 0.000 0.251 417 A C 1.753 179.504 177.584 0.278 0.000 1.317 417 A CA 0.465 52.645 52.037 0.237 0.000 0.904 417 A CB -1.321 17.814 19.000 0.224 0.000 0.993 417 A HN 1.422 nan 8.150 nan 0.000 0.504 418 A N -0.212 122.722 122.820 0.190 0.000 1.972 418 A HA 0.066 4.378 4.320 -0.013 0.000 0.219 418 A C 2.183 179.778 177.584 0.018 0.000 1.169 418 A CA 1.678 53.809 52.037 0.156 0.000 0.635 418 A CB -0.860 18.207 19.000 0.112 0.000 0.810 418 A HN 0.754 nan 8.150 nan 0.000 0.446 419 G N -1.768 107.054 108.800 0.037 0.000 2.509 419 G HA2 -0.121 3.831 3.960 -0.013 0.000 0.218 419 G HA3 -0.121 3.831 3.960 -0.013 0.000 0.218 419 G C 1.278 176.321 174.900 0.239 0.000 1.124 419 G CA 0.929 46.040 45.100 0.018 0.000 0.776 419 G HN 0.479 nan 8.290 nan 0.000 0.547 420 F N 0.475 120.467 119.950 0.070 0.000 2.074 420 F HA 0.178 4.698 4.527 -0.013 0.000 0.293 420 F C 2.310 178.095 175.800 -0.026 0.000 1.116 420 F CA 2.140 60.102 58.000 -0.065 0.000 1.212 420 F CB 0.202 38.962 39.000 -0.400 0.000 0.998 420 F HN 0.113 nan 8.300 nan 0.000 0.471 421 K N -2.695 117.739 120.400 0.057 0.000 2.703 421 K HA 0.001 4.313 4.320 -0.013 0.000 0.196 421 K C 1.956 178.626 176.600 0.118 0.000 1.457 421 K CA 0.091 56.360 56.287 -0.030 0.000 1.115 421 K CB -0.580 31.716 32.500 -0.340 0.000 1.661 421 K HN 0.122 nan 8.250 nan 0.000 0.552 422 F N 2.747 122.722 119.950 0.042 0.000 2.046 422 F HA -0.139 4.380 4.527 -0.013 0.000 0.297 422 F C 2.072 177.817 175.800 -0.093 0.000 1.123 422 F CA 2.082 60.090 58.000 0.013 0.000 1.199 422 F CB -0.691 38.327 39.000 0.030 0.000 0.972 422 F HN 0.172 nan 8.300 nan 0.000 0.474 423 A N -0.129 122.560 122.820 -0.218 0.000 1.915 423 A HA -0.312 4.000 4.320 -0.013 0.000 0.220 423 A C 2.190 179.549 177.584 -0.375 0.000 1.198 423 A CA 2.314 54.141 52.037 -0.351 0.000 0.647 423 A CB -1.940 16.659 19.000 -0.669 0.000 0.825 423 A HN 0.682 nan 8.150 nan 0.000 0.456 424 W N -0.773 120.475 121.300 -0.085 0.000 2.374 424 W HA -0.107 4.545 4.660 -0.013 0.000 0.288 424 W C 2.615 179.020 176.519 -0.190 0.000 1.218 424 W CA 1.054 58.323 57.345 -0.127 0.000 1.245 424 W CB -0.171 29.189 29.460 -0.167 0.000 1.126 424 W HN 0.253 nan 8.180 nan 0.000 0.545 425 R N -0.703 119.727 120.500 -0.117 0.000 2.112 425 R HA 0.005 4.337 4.340 -0.013 0.000 0.216 425 R C 2.066 178.103 176.300 -0.439 0.000 1.080 425 R CA 1.167 57.130 56.100 -0.228 0.000 0.996 425 R CB -0.553 29.638 30.300 -0.182 0.000 0.902 425 R HN 0.155 nan 8.270 nan 0.000 0.449 426 M N 0.010 119.137 119.600 -0.789 0.000 2.254 426 M HA 0.044 4.516 4.480 -0.013 0.000 0.265 426 M C -0.441 175.266 176.300 -0.987 0.000 1.066 426 M CA 1.529 56.196 55.300 -1.054 0.000 1.123 426 M CB 0.406 32.041 32.600 -1.609 0.000 1.388 426 M HN -0.175 nan 8.290 nan 0.000 0.425 427 F N 0.190 119.948 119.950 -0.321 0.000 2.522 427 F HA 0.315 4.834 4.527 -0.013 0.000 0.324 427 F C 0.630 176.301 175.800 -0.214 0.000 1.077 427 F CA -1.043 56.802 58.000 -0.259 0.000 0.944 427 F CB 1.069 39.918 39.000 -0.252 0.000 1.175 427 F HN 0.128 nan 8.300 nan 0.000 0.468 428 D N -0.408 119.938 120.400 -0.090 0.000 2.469 428 D HA 0.151 4.783 4.640 -0.013 0.000 0.215 428 D C 1.392 177.616 176.300 -0.126 0.000 1.154 428 D CA 0.254 54.191 54.000 -0.106 0.000 0.832 428 D CB 0.277 40.995 40.800 -0.136 0.000 1.008 428 D HN 0.795 nan 8.370 nan 0.000 0.506 429 G N 1.194 109.866 108.800 -0.212 0.000 2.296 429 G HA2 -0.374 3.578 3.960 -0.013 0.000 0.282 429 G HA3 -0.374 3.578 3.960 -0.013 0.000 0.282 429 G C 0.790 175.636 174.900 -0.090 0.000 1.014 429 G CA 1.138 46.149 45.100 -0.148 0.000 0.812 429 G HN 0.493 nan 8.290 nan 0.000 0.508 430 K N -2.515 117.721 120.400 -0.272 0.000 2.665 430 K HA 0.128 4.440 4.320 -0.013 0.000 0.197 430 K C 2.127 178.723 176.600 -0.006 0.000 1.463 430 K CA 0.946 57.211 56.287 -0.037 0.000 1.107 430 K CB 0.431 32.908 32.500 -0.038 0.000 1.584 430 K HN 0.425 nan 8.250 nan 0.000 0.558 431 T N -2.415 112.006 114.554 -0.222 0.000 2.969 431 T HA 0.100 4.442 4.350 -0.013 0.000 0.258 431 T C 0.411 175.037 174.700 -0.122 0.000 0.962 431 T CA -0.070 61.991 62.100 -0.065 0.000 0.903 431 T CB 0.875 69.703 68.868 -0.067 0.000 1.177 431 T HN -0.033 nan 8.240 nan 0.000 0.511 432 T N 1.295 115.579 114.554 -0.449 0.000 2.881 432 T HA 0.682 5.024 4.350 -0.013 0.000 0.290 432 T C -2.023 172.495 174.700 -0.304 0.000 1.000 432 T CA -0.661 61.334 62.100 -0.175 0.000 0.978 432 T CB 0.672 69.468 68.868 -0.121 0.000 0.997 432 T HN 0.164 nan 8.240 nan 0.000 0.443 433 F N 4.465 124.636 119.950 0.368 0.000 2.563 433 F HA 0.630 5.149 4.527 -0.013 0.000 0.316 433 F C -2.223 173.553 175.800 -0.041 0.000 1.076 433 F CA -2.405 55.697 58.000 0.169 0.000 0.921 433 F CB 1.511 40.540 39.000 0.047 0.000 1.209 433 F HN 0.352 nan 8.300 nan 0.000 0.462 434 P HA 0.181 nan 4.420 nan 0.000 0.276 434 P C -0.856 176.334 177.300 -0.183 0.000 1.261 434 P CA -0.600 62.084 63.100 -0.693 0.000 0.800 434 P CB 0.925 32.010 31.700 -1.025 0.000 1.066 435 S N 0.841 116.468 115.700 -0.121 0.000 2.426 435 S HA 0.473 4.935 4.470 -0.013 0.000 0.236 435 S C -2.572 171.977 174.600 -0.086 0.000 1.368 435 S CA -1.797 56.377 58.200 -0.044 0.000 1.154 435 S CB -0.670 62.550 63.200 0.032 0.000 1.037 435 S HN 0.154 nan 8.310 nan 0.000 0.481 436 P HA 0.278 nan 4.420 nan 0.000 0.274 436 P C -1.046 176.194 177.300 -0.099 0.000 1.237 436 P CA -0.401 62.630 63.100 -0.114 0.000 0.793 436 P CB 0.926 32.565 31.700 -0.101 0.000 0.977 437 S N 1.322 116.949 115.700 -0.122 0.000 2.659 437 S HA 0.260 4.722 4.470 -0.013 0.000 0.312 437 S C 0.667 175.200 174.600 -0.112 0.000 1.114 437 S CA -0.668 57.459 58.200 -0.121 0.000 1.063 437 S CB -0.165 62.928 63.200 -0.178 0.000 0.996 437 S HN 0.443 nan 8.310 nan 0.000 0.478 438 N N 5.631 124.286 118.700 -0.075 0.000 2.322 438 N HA 0.103 4.835 4.740 -0.013 0.000 0.194 438 N C 0.795 176.277 175.510 -0.047 0.000 1.126 438 N CA 0.185 53.209 53.050 -0.043 0.000 0.845 438 N CB -0.074 38.411 38.487 -0.004 0.000 0.976 438 N HN 0.600 nan 8.380 nan 0.000 0.475 439 L N -0.914 120.233 121.223 -0.127 0.000 2.526 439 L HA 0.206 4.538 4.340 -0.013 0.000 0.210 439 L C 0.500 177.209 176.870 -0.269 0.000 1.048 439 L CA 0.001 54.717 54.840 -0.206 0.000 0.852 439 L CB -0.111 41.799 42.059 -0.248 0.000 1.128 439 L HN 0.002 nan 8.230 nan 0.000 0.482 440 N N 1.296 119.799 118.700 -0.328 0.000 3.178 440 N HA 0.037 4.769 4.740 -0.013 0.000 0.300 440 N C -0.590 174.796 175.510 -0.207 0.000 1.242 440 N CA 0.361 53.225 53.050 -0.310 0.000 1.192 440 N CB -0.035 38.183 38.487 -0.449 0.000 1.463 440 N HN 0.042 nan 8.380 nan 0.000 0.539 441 T N -1.242 113.228 114.554 -0.139 0.000 2.868 441 T HA 0.259 4.601 4.350 -0.013 0.000 0.306 441 T C 0.957 175.641 174.700 -0.027 0.000 1.224 441 T CA -0.511 61.532 62.100 -0.094 0.000 1.012 441 T CB 0.971 69.796 68.868 -0.071 0.000 1.221 441 T HN 0.105 nan 8.240 nan 0.000 0.499 442 S N 1.501 117.196 115.700 -0.008 0.000 2.407 442 S HA -0.112 4.350 4.470 -0.013 0.000 0.235 442 S C 1.964 176.671 174.600 0.178 0.000 1.036 442 S CA 1.662 59.939 58.200 0.128 0.000 1.013 442 S CB -0.393 62.812 63.200 0.009 0.000 0.820 442 S HN 0.818 nan 8.310 nan 0.000 0.476 443 A N 0.550 123.425 122.820 0.093 0.000 2.275 443 A HA 0.508 4.820 4.320 -0.013 0.000 0.212 443 A C 1.366 179.067 177.584 0.195 0.000 1.201 443 A CA 0.621 52.733 52.037 0.125 0.000 0.843 443 A CB -0.343 18.706 19.000 0.082 0.000 0.873 443 A HN 0.477 nan 8.150 nan 0.000 0.492 444 G N -0.763 108.110 108.800 0.121 0.000 3.182 444 G HA2 0.447 4.399 3.960 -0.013 0.000 0.167 444 G HA3 0.447 4.399 3.960 -0.013 0.000 0.167 444 G C -0.161 174.640 174.900 -0.165 0.000 1.537 444 G CA -0.043 45.043 45.100 -0.023 0.000 1.046 444 G HN 0.404 nan 8.290 nan 0.000 0.580 445 Q N -0.406 119.175 119.800 -0.365 0.000 2.289 445 Q HA 0.425 4.757 4.340 -0.013 0.000 0.270 445 Q C -1.535 174.476 176.000 0.020 0.000 1.038 445 Q CA -0.906 54.806 55.803 -0.151 0.000 0.812 445 Q CB 1.687 30.229 28.738 -0.328 0.000 1.300 445 Q HN 0.912 nan 8.270 nan 0.000 0.427 446 H N 3.419 122.535 119.070 0.077 0.000 2.990 446 H HA 0.694 5.242 4.556 -0.013 0.000 0.343 446 H C -1.268 174.148 175.328 0.147 0.000 1.270 446 H CA -0.872 55.205 56.048 0.048 0.000 1.118 446 H CB 1.430 31.200 29.762 0.013 0.000 1.861 446 H HN 0.738 nan 8.280 nan 0.000 0.544 447 I N -1.908 118.497 120.570 -0.275 0.000 2.934 447 I HA 0.587 4.749 4.170 -0.013 0.000 0.306 447 I C -3.207 172.572 176.117 -0.562 0.000 1.110 447 I CA -2.926 58.006 61.300 -0.613 0.000 1.019 447 I CB 2.936 40.574 38.000 -0.603 0.000 1.227 447 I HN 0.182 nan 8.210 nan 0.000 0.434 448 P HA 0.254 nan 4.420 nan 0.000 0.276 448 P C 0.051 177.153 177.300 -0.330 0.000 1.235 448 P CA -0.350 62.448 63.100 -0.503 0.000 0.772 448 P CB 1.083 32.413 31.700 -0.617 0.000 0.871 449 R N 3.633 124.042 120.500 -0.151 0.000 2.105 449 R HA -0.097 4.235 4.340 -0.013 0.000 0.239 449 R C 1.498 177.734 176.300 -0.106 0.000 1.135 449 R CA 1.459 57.503 56.100 -0.093 0.000 0.967 449 R CB -0.626 29.691 30.300 0.028 0.000 0.861 449 R HN 0.442 nan 8.270 nan 0.000 0.442 450 L N 0.432 121.607 121.223 -0.080 0.000 2.450 450 L HA -0.087 4.245 4.340 -0.013 0.000 0.224 450 L C 1.078 177.797 176.870 -0.252 0.000 1.149 450 L CA 0.968 55.767 54.840 -0.069 0.000 0.816 450 L CB -0.008 42.068 42.059 0.028 0.000 0.932 450 L HN 0.063 nan 8.230 nan 0.000 0.449 451 K N -0.495 119.652 120.400 -0.420 0.000 2.676 451 K HA 0.303 4.615 4.320 -0.013 0.000 0.205 451 K C 1.294 177.461 176.600 -0.721 0.000 1.084 451 K CA -0.051 55.815 56.287 -0.701 0.000 1.057 451 K CB 0.734 32.576 32.500 -1.097 0.000 0.791 451 K HN 0.179 nan 8.250 nan 0.000 0.484 452 I N 1.666 121.882 120.570 -0.590 0.000 2.163 452 I HA -0.223 3.939 4.170 -0.013 0.000 0.243 452 I C -0.853 174.880 176.117 -0.641 0.000 1.085 452 I CA 1.493 62.443 61.300 -0.582 0.000 1.347 452 I CB -1.019 36.742 38.000 -0.399 0.000 1.044 452 I HN 0.051 nan 8.210 nan 0.000 0.408 453 P HA -0.176 nan 4.420 nan 0.000 0.215 453 P C 1.272 178.264 177.300 -0.513 0.000 1.157 453 P CA 1.451 64.161 63.100 -0.649 0.000 0.874 453 P CB 0.034 31.275 31.700 -0.764 0.000 0.790 454 E N -1.201 118.674 120.200 -0.542 0.000 2.106 454 E HA -0.139 4.203 4.350 -0.013 0.000 0.192 454 E C 2.131 178.516 176.600 -0.359 0.000 0.984 454 E CA 1.042 57.181 56.400 -0.435 0.000 0.806 454 E CB -1.444 27.925 29.700 -0.551 0.000 0.750 454 E HN 0.231 nan 8.360 nan 0.000 0.458 455 C N 0.212 119.226 119.300 -0.476 0.000 2.429 455 C HA -0.049 4.403 4.460 -0.013 0.000 0.277 455 C C 2.555 177.368 174.990 -0.294 0.000 1.262 455 C CA 0.334 59.110 59.018 -0.403 0.000 1.733 455 C CB -0.813 26.434 27.740 -0.822 0.000 2.010 455 C HN 0.383 nan 8.230 nan 0.000 0.483 456 I N 0.333 120.661 120.570 -0.404 0.000 2.202 456 I HA -0.232 3.930 4.170 -0.013 0.000 0.242 456 I C 2.518 178.324 176.117 -0.518 0.000 1.091 456 I CA 1.699 62.777 61.300 -0.369 0.000 1.368 456 I CB -0.305 37.463 38.000 -0.386 0.000 1.058 456 I HN 0.353 nan 8.210 nan 0.000 0.410 457 M N -0.412 118.873 119.600 -0.525 0.000 2.334 457 M HA 0.020 4.492 4.480 -0.013 0.000 0.266 457 M C 2.131 178.236 176.300 -0.325 0.000 1.082 457 M CA 1.505 56.426 55.300 -0.631 0.000 1.141 457 M CB -0.438 31.970 32.600 -0.319 0.000 1.380 457 M HN 0.281 nan 8.290 nan 0.000 0.440 458 G N -0.852 107.840 108.800 -0.181 0.000 2.662 458 G HA2 0.256 4.208 3.960 -0.013 0.000 0.212 458 G HA3 0.256 4.208 3.960 -0.013 0.000 0.212 458 G C 1.182 176.101 174.900 0.031 0.000 1.141 458 G CA 0.548 45.624 45.100 -0.040 0.000 0.797 458 G HN 0.581 nan 8.290 nan 0.000 0.531 459 G N -0.556 108.279 108.800 0.058 0.000 2.155 459 G HA2 -0.275 3.677 3.960 -0.013 0.000 0.257 459 G HA3 -0.275 3.677 3.960 -0.013 0.000 0.257 459 G C 0.132 175.158 174.900 0.211 0.000 0.983 459 G CA 1.004 46.204 45.100 0.165 0.000 0.676 459 G HN 0.855 nan 8.290 nan 0.000 0.528 460 K N -1.523 119.058 120.400 0.303 0.000 2.572 460 K HA 0.680 4.992 4.320 -0.013 0.000 0.263 460 K C -2.052 174.844 176.600 0.492 0.000 0.932 460 K CA -0.986 55.503 56.287 0.336 0.000 0.838 460 K CB 1.338 33.937 32.500 0.166 0.000 1.366 460 K HN 0.403 nan 8.250 nan 0.000 0.425 461 F N 1.539 121.690 119.950 0.335 0.000 2.725 461 F HA 0.346 4.865 4.527 -0.013 0.000 0.309 461 F C -1.811 174.286 175.800 0.495 0.000 1.132 461 F CA -0.445 57.758 58.000 0.339 0.000 0.957 461 F CB 2.028 41.178 39.000 0.249 0.000 1.286 461 F HN 0.435 nan 8.300 nan 0.000 0.440 462 Q N 3.820 123.526 119.800 -0.156 0.000 2.331 462 Q HA 0.559 4.891 4.340 -0.013 0.000 0.272 462 Q C -1.836 174.179 176.000 0.025 0.000 1.062 462 Q CA -0.427 55.373 55.803 -0.005 0.000 0.806 462 Q CB 2.976 31.670 28.738 -0.073 0.000 1.312 462 Q HN 0.803 nan 8.270 nan 0.000 0.431 463 W N 0.808 122.131 121.300 0.038 0.000 2.826 463 W HA 0.689 5.341 4.660 -0.013 0.000 0.410 463 W C -1.640 175.077 176.519 0.330 0.000 1.128 463 W CA -0.723 56.716 57.345 0.158 0.000 1.176 463 W CB 0.329 29.970 29.460 0.302 0.000 1.475 463 W HN 0.341 nan 8.180 nan 0.000 0.588 464 S N 1.192 117.206 115.700 0.522 0.000 2.472 464 S HA 0.745 5.207 4.470 -0.013 0.000 0.303 464 S C 0.110 175.174 174.600 0.773 0.000 1.099 464 S CA 0.167 58.673 58.200 0.511 0.000 1.077 464 S CB 0.921 64.398 63.200 0.462 0.000 1.031 464 S HN 1.666 nan 8.310 nan 0.000 0.487 465 G N 1.905 111.170 108.800 0.775 0.000 2.785 465 G HA2 -0.175 3.777 3.960 -0.013 0.000 0.685 465 G HA3 -0.175 3.777 3.960 -0.013 0.000 0.685 465 G C -0.778 174.419 174.900 0.494 0.000 1.480 465 G CA -0.572 44.953 45.100 0.709 0.000 0.915 465 G HN 0.762 nan 8.290 nan 0.000 0.576 466 K N 1.418 121.907 120.400 0.149 0.000 2.425 466 K HA 0.578 4.890 4.320 -0.013 0.000 0.259 466 K C 1.383 177.970 176.600 -0.023 0.000 0.978 466 K CA 0.504 56.670 56.287 -0.201 0.000 0.883 466 K CB 0.521 32.595 32.500 -0.710 0.000 1.110 466 K HN 2.349 nan 8.250 nan 0.000 0.436 467 G N 3.383 112.238 108.800 0.092 0.000 2.661 467 G HA2 -0.341 3.611 3.960 -0.013 0.000 0.327 467 G HA3 -0.341 3.611 3.960 -0.013 0.000 0.327 467 G C -0.426 174.652 174.900 0.297 0.000 1.320 467 G CA 0.206 45.403 45.100 0.162 0.000 0.997 467 G HN 0.554 nan 8.290 nan 0.000 0.543 468 F N 2.461 122.390 119.950 -0.034 0.000 2.439 468 F HA 0.558 5.077 4.527 -0.014 0.000 0.356 468 F C 1.245 177.050 175.800 0.008 0.000 1.161 468 F CA -0.855 57.086 58.000 -0.098 0.000 1.151 468 F CB 0.393 39.324 39.000 -0.115 0.000 1.222 468 F HN 0.675 nan 8.300 nan 0.000 0.558 469 A N 2.666 125.639 122.820 0.255 0.000 3.118 469 A HA 0.470 4.782 4.320 -0.013 0.000 0.256 469 A C 1.614 179.252 177.584 0.090 0.000 1.667 469 A CA 0.176 52.327 52.037 0.190 0.000 1.338 469 A CB -0.942 18.150 19.000 0.154 0.000 1.127 469 A HN 0.815 nan 8.150 nan 0.000 0.634 470 G N -0.180 108.684 108.800 0.106 0.000 2.920 470 G HA2 0.203 4.155 3.960 -0.013 0.000 0.208 470 G HA3 0.203 4.155 3.960 -0.013 0.000 0.208 470 G C 1.182 176.116 174.900 0.057 0.000 1.159 470 G CA 0.779 45.897 45.100 0.029 0.000 0.784 470 G HN 0.675 nan 8.290 nan 0.000 0.535 471 G N -0.123 108.747 108.800 0.117 0.000 2.459 471 G HA2 0.031 3.983 3.960 -0.013 0.000 0.217 471 G HA3 0.031 3.983 3.960 -0.013 0.000 0.217 471 G C 0.361 175.068 174.900 -0.321 0.000 1.183 471 G CA 1.180 46.305 45.100 0.043 0.000 0.776 471 G HN 0.484 nan 8.290 nan 0.000 0.552 472 D N -3.133 116.821 120.400 -0.742 0.000 2.623 472 D HA 0.290 4.922 4.640 -0.013 0.000 0.241 472 D C 1.309 177.383 176.300 -0.377 0.000 1.241 472 D CA -0.774 52.906 54.000 -0.534 0.000 0.788 472 D CB 0.610 41.028 40.800 -0.637 0.000 1.413 472 D HN -0.082 nan 8.370 nan 0.000 0.429 473 I N 0.329 120.755 120.570 -0.240 0.000 2.185 473 I HA -0.253 3.909 4.170 -0.013 0.000 0.246 473 I C 1.527 177.546 176.117 -0.163 0.000 1.088 473 I CA 1.227 62.378 61.300 -0.249 0.000 1.347 473 I CB -0.176 37.721 38.000 -0.171 0.000 1.041 473 I HN 0.220 nan 8.210 nan 0.000 0.415 474 S N -1.495 114.176 115.700 -0.049 0.000 2.575 474 S HA 0.019 4.481 4.470 -0.013 0.000 0.215 474 S C 1.496 176.181 174.600 0.142 0.000 0.966 474 S CA -0.121 58.109 58.200 0.050 0.000 0.911 474 S CB -0.388 62.851 63.200 0.064 0.000 0.780 474 S HN 0.496 nan 8.310 nan 0.000 0.514 475 H N 2.131 121.208 119.070 0.011 0.000 2.422 475 H HA -0.147 4.401 4.556 -0.013 0.000 0.298 475 H C 2.391 177.791 175.328 0.119 0.000 1.098 475 H CA 1.400 57.487 56.048 0.064 0.000 1.315 475 H CB 0.074 29.864 29.762 0.046 0.000 1.382 475 H HN 0.598 nan 8.280 nan 0.000 0.523 476 Q N 0.980 120.887 119.800 0.178 0.000 2.436 476 Q HA -0.065 4.267 4.340 -0.013 0.000 0.209 476 Q C 1.584 177.740 176.000 0.261 0.000 0.965 476 Q CA 0.803 56.725 55.803 0.199 0.000 0.910 476 Q CB -0.064 28.668 28.738 -0.010 0.000 0.980 476 Q HN 0.504 nan 8.270 nan 0.000 0.491 477 L N 0.141 121.414 121.223 0.082 0.000 2.509 477 L HA 0.131 4.463 4.340 -0.013 0.000 0.222 477 L C 1.382 178.238 176.870 -0.023 0.000 1.123 477 L CA -0.269 54.475 54.840 -0.160 0.000 0.856 477 L CB -0.432 41.325 42.059 -0.504 0.000 0.985 477 L HN 0.328 nan 8.230 nan 0.000 0.456 478 H N 2.263 121.343 119.070 0.017 0.000 2.897 478 H HA 0.066 4.614 4.556 -0.013 0.000 0.347 478 H C -0.289 174.948 175.328 -0.152 0.000 1.068 478 H CA 0.410 56.403 56.048 -0.093 0.000 1.426 478 H CB 0.785 30.475 29.762 -0.121 0.000 1.410 478 H HN 0.090 nan 8.280 nan 0.000 0.597 479 Q N 4.474 123.975 119.800 -0.498 0.000 2.241 479 Q HA 0.229 4.561 4.340 -0.013 0.000 0.254 479 Q C -0.875 174.804 176.000 -0.535 0.000 0.917 479 Q CA -0.360 55.251 55.803 -0.320 0.000 0.919 479 Q CB 1.349 29.962 28.738 -0.208 0.000 1.237 479 Q HN 0.513 nan 8.270 nan 0.000 0.434 480 Y N -0.137 119.913 120.300 -0.416 0.000 2.602 480 Y HA 0.431 4.973 4.550 -0.013 0.000 0.342 480 Y C 0.246 175.624 175.900 -0.870 0.000 1.029 480 Y CA -0.963 56.731 58.100 -0.677 0.000 1.080 480 Y CB 1.953 39.798 38.460 -1.025 0.000 1.284 480 Y HN 0.529 nan 8.280 nan 0.000 0.485 481 E N 0.239 120.189 120.200 -0.417 0.000 2.413 481 E HA 0.468 4.810 4.350 -0.013 0.000 0.277 481 E C -2.272 174.469 176.600 0.235 0.000 0.958 481 E CA -1.119 55.224 56.400 -0.095 0.000 0.779 481 E CB 2.982 32.676 29.700 -0.009 0.000 1.278 481 E HN 0.564 nan 8.360 nan 0.000 0.456 482 Y N 1.888 122.379 120.300 0.319 0.000 2.373 482 Y HA 0.440 4.982 4.550 -0.013 0.000 0.336 482 Y C -2.814 173.204 175.900 0.196 0.000 0.979 482 Y CA -2.277 56.005 58.100 0.304 0.000 1.080 482 Y CB 2.218 40.904 38.460 0.378 0.000 1.190 482 Y HN 0.401 nan 8.280 nan 0.000 0.446 483 P HA 0.282 nan 4.420 nan 0.000 0.278 483 P C -0.792 176.511 177.300 0.004 0.000 1.238 483 P CA -0.191 62.629 63.100 -0.467 0.000 0.794 483 P CB 1.364 32.776 31.700 -0.480 0.000 0.955 484 A N 4.569 127.496 122.820 0.179 0.000 2.483 484 A HA 0.300 4.612 4.320 -0.013 0.000 0.238 484 A C -2.007 175.717 177.584 0.233 0.000 1.070 484 A CA -1.164 51.020 52.037 0.246 0.000 0.770 484 A CB -1.581 17.623 19.000 0.342 0.000 1.008 484 A HN 0.415 nan 8.150 nan 0.000 0.497 485 P HA 0.156 nan 4.420 nan 0.000 0.256 485 P C 1.074 178.363 177.300 -0.018 0.000 1.173 485 P CA 2.138 65.275 63.100 0.063 0.000 0.768 485 P CB 0.264 31.993 31.700 0.047 0.000 0.758 486 G N 1.697 110.459 108.800 -0.064 0.000 2.253 486 G HA2 -0.291 3.661 3.960 -0.013 0.000 0.251 486 G HA3 -0.291 3.661 3.960 -0.013 0.000 0.251 486 G C 0.038 174.799 174.900 -0.233 0.000 0.998 486 G CA -0.325 44.668 45.100 -0.178 0.000 0.621 486 G HN 0.450 nan 8.290 nan 0.000 0.524 487 Y N 0.958 121.280 120.300 0.036 0.000 2.334 487 Y HA 0.640 5.182 4.550 -0.013 0.000 0.325 487 Y C 1.092 177.012 175.900 0.034 0.000 1.308 487 Y CA 0.228 58.359 58.100 0.051 0.000 1.389 487 Y CB 1.351 39.853 38.460 0.071 0.000 1.328 487 Y HN 0.197 nan 8.280 nan 0.000 0.532 488 S N 0.373 116.232 115.700 0.264 0.000 2.651 488 S HA 0.401 4.863 4.470 -0.013 0.000 0.291 488 S C -0.640 174.015 174.600 0.091 0.000 1.141 488 S CA -0.940 57.346 58.200 0.145 0.000 1.027 488 S CB 0.582 63.896 63.200 0.191 0.000 1.043 488 S HN 0.536 nan 8.310 nan 0.000 0.530 489 K N 1.676 122.074 120.400 -0.004 0.000 2.180 489 K HA 0.272 4.584 4.320 -0.013 0.000 0.251 489 K C -0.115 176.553 176.600 0.114 0.000 1.014 489 K CA -0.574 55.733 56.287 0.034 0.000 0.913 489 K CB 0.224 32.709 32.500 -0.025 0.000 1.008 489 K HN 0.486 nan 8.250 nan 0.000 0.490 490 I N 2.860 123.559 120.570 0.214 0.000 2.618 490 I HA -0.053 4.109 4.170 -0.013 0.000 0.284 490 I C 1.180 177.332 176.117 0.057 0.000 1.146 490 I CA 0.609 61.973 61.300 0.107 0.000 1.425 490 I CB 0.556 38.561 38.000 0.008 0.000 1.383 490 I HN 0.571 nan 8.210 nan 0.000 0.562 491 K N 5.220 125.669 120.400 0.082 0.000 2.436 491 K HA 0.311 4.623 4.320 -0.013 0.000 0.198 491 K C 0.230 176.955 176.600 0.208 0.000 1.174 491 K CA 0.426 56.770 56.287 0.095 0.000 0.951 491 K CB 0.935 33.469 32.500 0.058 0.000 1.040 491 K HN 0.655 nan 8.250 nan 0.000 0.536 492 M N -0.597 119.152 119.600 0.248 0.000 2.550 492 M HA 0.443 4.915 4.480 -0.013 0.000 0.292 492 M C -1.854 174.660 176.300 0.357 0.000 1.221 492 M CA -0.748 54.752 55.300 0.333 0.000 0.873 492 M CB 2.560 35.411 32.600 0.418 0.000 1.727 492 M HN -0.038 nan 8.290 nan 0.000 0.459 493 F N 4.445 124.481 119.950 0.143 0.000 2.553 493 F HA 0.425 4.943 4.527 -0.014 0.000 0.335 493 F C -1.947 173.961 175.800 0.181 0.000 1.148 493 F CA -0.671 57.420 58.000 0.152 0.000 0.963 493 F CB 1.258 40.308 39.000 0.083 0.000 1.217 493 F HN 0.757 nan 8.300 nan 0.000 0.441 494 W N 9.203 130.756 121.300 0.423 0.000 2.295 494 W HA 0.366 5.017 4.660 -0.014 0.000 0.333 494 W C -1.128 175.438 176.519 0.078 0.000 0.990 494 W CA -1.030 56.398 57.345 0.138 0.000 1.453 494 W CB 0.913 30.478 29.460 0.174 0.000 1.263 494 W HN 0.522 nan 8.180 nan 0.000 0.380 495 K N 3.763 124.230 120.400 0.112 0.000 2.144 495 K HA 0.141 4.453 4.320 -0.013 0.000 0.270 495 K C -1.357 175.425 176.600 0.303 0.000 1.005 495 K CA -0.639 55.658 56.287 0.017 0.000 0.932 495 K CB 1.772 34.054 32.500 -0.362 0.000 1.021 495 K HN 0.314 nan 8.250 nan 0.000 0.462 496 Y N 1.129 121.497 120.300 0.114 0.000 2.447 496 Y HA 0.339 4.881 4.550 -0.013 0.000 0.325 496 Y C 0.027 175.919 175.900 -0.013 0.000 0.976 496 Y CA 0.334 58.504 58.100 0.117 0.000 1.280 496 Y CB 0.881 39.425 38.460 0.141 0.000 1.104 496 Y HN 0.901 nan 8.280 nan 0.000 0.486 497 G N 2.719 111.474 108.800 -0.075 0.000 2.746 497 G HA2 0.218 4.170 3.960 -0.013 0.000 0.685 497 G HA3 0.218 4.170 3.960 -0.013 0.000 0.685 497 G C -0.153 174.658 174.900 -0.148 0.000 1.350 497 G CA -0.372 44.670 45.100 -0.095 0.000 0.837 497 G HN 1.483 nan 8.290 nan 0.000 0.564 498 G N -0.582 108.116 108.800 -0.171 0.000 4.379 498 G HA2 0.721 4.673 3.960 -0.013 0.000 0.243 498 G HA3 0.721 4.673 3.960 -0.013 0.000 0.243 498 G C -1.295 173.479 174.900 -0.210 0.000 1.009 498 G CA 0.525 45.487 45.100 -0.230 0.000 0.646 498 G HN 0.740 nan 8.290 nan 0.000 0.475 499 P HA 0.048 nan 4.420 nan 0.000 0.259 499 P C 0.909 178.127 177.300 -0.137 0.000 1.233 499 P CA 0.265 63.269 63.100 -0.160 0.000 0.827 499 P CB 0.342 31.974 31.700 -0.114 0.000 1.154 500 H N 0.339 119.242 119.070 -0.278 0.000 2.466 500 H HA -0.090 4.458 4.556 -0.014 0.000 0.297 500 H C 1.901 176.903 175.328 -0.543 0.000 1.113 500 H CA 0.592 56.355 56.048 -0.476 0.000 1.273 500 H CB -0.383 29.021 29.762 -0.597 0.000 1.371 500 H HN 0.110 nan 8.280 nan 0.000 0.528 501 L N -0.469 120.585 121.223 -0.281 0.000 2.191 501 L HA -0.082 4.250 4.340 -0.013 0.000 0.212 501 L C 2.412 179.113 176.870 -0.282 0.000 1.103 501 L CA 1.103 55.741 54.840 -0.336 0.000 0.769 501 L CB 0.056 41.860 42.059 -0.425 0.000 0.908 501 L HN 0.302 nan 8.230 nan 0.000 0.438 502 G N -2.159 106.495 108.800 -0.243 0.000 3.324 502 G HA2 0.065 4.016 3.960 -0.013 0.000 0.251 502 G HA3 0.065 4.016 3.960 -0.013 0.000 0.251 502 G C 1.072 175.839 174.900 -0.222 0.000 1.072 502 G CA 0.698 45.656 45.100 -0.237 0.000 0.787 502 G HN 0.355 nan 8.290 nan 0.000 0.537 503 T N -3.947 110.465 114.554 -0.238 0.000 3.009 503 T HA 0.376 4.718 4.350 -0.013 0.000 0.267 503 T C 1.231 175.769 174.700 -0.270 0.000 0.942 503 T CA -0.247 61.711 62.100 -0.237 0.000 0.883 503 T CB 0.338 69.062 68.868 -0.240 0.000 1.192 503 T HN -0.086 nan 8.240 nan 0.000 0.524 504 M N 2.965 122.353 119.600 -0.354 0.000 2.311 504 M HA 0.491 4.963 4.480 -0.013 0.000 0.214 504 M C 0.459 176.632 176.300 -0.212 0.000 0.868 504 M CA -0.066 55.015 55.300 -0.364 0.000 1.766 504 M CB 0.061 32.244 32.600 -0.694 0.000 1.121 504 M HN 0.333 nan 8.290 nan 0.000 0.870 505 T N -2.061 112.414 114.554 -0.131 0.000 2.863 505 T HA 0.701 5.043 4.350 -0.013 0.000 0.285 505 T C 0.115 174.800 174.700 -0.025 0.000 1.009 505 T CA -0.329 61.736 62.100 -0.059 0.000 0.989 505 T CB 1.453 70.306 68.868 -0.024 0.000 1.004 505 T HN 0.887 nan 8.240 nan 0.000 0.455 506 A N 2.188 124.979 122.820 -0.048 0.000 2.550 506 A HA -0.199 4.113 4.320 -0.013 0.000 0.298 506 A C 1.658 179.230 177.584 -0.020 0.000 1.485 506 A CA 1.222 53.229 52.037 -0.050 0.000 0.780 506 A CB -2.604 16.369 19.000 -0.045 0.000 1.045 506 A HN 1.993 nan 8.150 nan 0.000 0.423 507 T N -1.887 112.642 114.554 -0.041 0.000 2.946 507 T HA -0.231 4.111 4.350 -0.013 0.000 0.270 507 T C 1.437 176.132 174.700 -0.008 0.000 1.129 507 T CA 1.462 63.555 62.100 -0.012 0.000 1.103 507 T CB -0.474 68.280 68.868 -0.190 0.000 0.839 507 T HN 0.621 nan 8.240 nan 0.000 0.544 508 N N 2.191 120.866 118.700 -0.042 0.000 2.223 508 N HA -0.113 4.619 4.740 -0.013 0.000 0.185 508 N C 2.142 177.644 175.510 -0.013 0.000 1.016 508 N CA 1.501 54.534 53.050 -0.028 0.000 0.863 508 N CB -0.324 38.158 38.487 -0.009 0.000 0.983 508 N HN 0.774 nan 8.380 nan 0.000 0.429 509 R N -0.591 119.890 120.500 -0.031 0.000 2.152 509 R HA -0.105 4.227 4.340 -0.013 0.000 0.232 509 R C 1.303 177.481 176.300 -0.204 0.000 1.117 509 R CA 1.024 57.053 56.100 -0.118 0.000 0.981 509 R CB -0.809 29.379 30.300 -0.188 0.000 0.870 509 R HN 0.257 nan 8.270 nan 0.000 0.451 510 Y N 1.313 121.492 120.300 -0.202 0.000 2.439 510 Y HA 0.032 4.574 4.550 -0.014 0.000 0.292 510 Y C 2.719 178.457 175.900 -0.270 0.000 1.130 510 Y CA 1.105 59.061 58.100 -0.240 0.000 1.254 510 Y CB -0.080 38.269 38.460 -0.186 0.000 1.000 510 Y HN 0.255 nan 8.280 nan 0.000 0.554 511 A N 0.164 122.925 122.820 -0.098 0.000 1.898 511 A HA -0.114 4.198 4.320 -0.013 0.000 0.214 511 A C 2.121 179.699 177.584 -0.010 0.000 1.183 511 A CA 1.203 53.143 52.037 -0.162 0.000 0.622 511 A CB -0.303 18.701 19.000 0.007 0.000 0.824 511 A HN 0.329 nan 8.150 nan 0.000 0.444 512 K N 0.096 120.501 120.400 0.009 0.000 2.148 512 K HA -0.146 4.166 4.320 -0.013 0.000 0.204 512 K C 2.129 178.736 176.600 0.012 0.000 1.050 512 K CA 1.660 57.975 56.287 0.048 0.000 0.942 512 K CB -0.465 32.051 32.500 0.027 0.000 0.724 512 K HN 0.798 nan 8.250 nan 0.000 0.446 513 M N -1.017 118.504 119.600 -0.132 0.000 2.213 513 M HA -0.156 4.316 4.480 -0.013 0.000 0.263 513 M C 1.410 177.643 176.300 -0.112 0.000 1.062 513 M CA 1.685 56.867 55.300 -0.197 0.000 1.105 513 M CB -0.810 31.541 32.600 -0.414 0.000 1.385 513 M HN -0.019 nan 8.290 nan 0.000 0.417 514 Y N 2.358 122.633 120.300 -0.042 0.000 2.333 514 Y HA -0.136 4.406 4.550 -0.014 0.000 0.290 514 Y C 2.671 178.644 175.900 0.123 0.000 1.144 514 Y CA 1.825 59.944 58.100 0.032 0.000 1.228 514 Y CB -0.625 37.817 38.460 -0.031 0.000 0.985 514 Y HN 0.529 nan 8.280 nan 0.000 0.542 515 T N -2.952 111.764 114.554 0.271 0.000 3.169 515 T HA -0.039 4.303 4.350 -0.013 0.000 0.250 515 T C 0.379 175.174 174.700 0.158 0.000 1.111 515 T CA -0.138 62.089 62.100 0.213 0.000 1.010 515 T CB -0.540 68.441 68.868 0.189 0.000 0.984 515 T HN 0.239 nan 8.240 nan 0.000 0.537 516 H N 2.963 122.081 119.070 0.080 0.000 2.803 516 H HA 0.079 4.627 4.556 -0.014 0.000 0.330 516 H C 0.600 175.974 175.328 0.076 0.000 1.057 516 H CA 0.282 56.362 56.048 0.053 0.000 1.458 516 H CB 1.150 30.916 29.762 0.007 0.000 1.470 516 H HN 0.342 nan 8.280 nan 0.000 0.560 517 D N 2.113 122.331 120.400 -0.303 0.000 2.378 517 D HA -0.180 4.452 4.640 -0.013 0.000 0.222 517 D C 1.590 177.909 176.300 0.031 0.000 0.980 517 D CA 0.956 54.899 54.000 -0.095 0.000 0.907 517 D CB -0.169 40.556 40.800 -0.126 0.000 0.899 517 D HN 0.396 nan 8.370 nan 0.000 0.527 518 S N -0.442 115.361 115.700 0.171 0.000 2.496 518 S HA 0.014 4.476 4.470 -0.013 0.000 0.224 518 S C 1.079 175.798 174.600 0.200 0.000 0.996 518 S CA -0.425 57.921 58.200 0.242 0.000 0.927 518 S CB -0.488 62.932 63.200 0.368 0.000 0.774 518 S HN 0.256 nan 8.310 nan 0.000 0.524 519 L N 2.633 123.988 121.223 0.221 0.000 2.375 519 L HA 0.287 4.619 4.340 -0.013 0.000 0.276 519 L C 1.013 178.021 176.870 0.231 0.000 1.162 519 L CA -0.232 54.730 54.840 0.203 0.000 0.991 519 L CB 0.450 42.628 42.059 0.199 0.000 1.315 519 L HN 0.395 nan 8.230 nan 0.000 0.431 520 E N 2.424 122.773 120.200 0.248 0.000 2.204 520 E HA -0.121 4.221 4.350 -0.013 0.000 0.195 520 E C -0.185 176.678 176.600 0.439 0.000 0.990 520 E CA 0.979 57.564 56.400 0.307 0.000 0.821 520 E CB 0.273 30.144 29.700 0.285 0.000 0.750 520 E HN 0.300 nan 8.360 nan 0.000 0.477 521 F N -0.350 119.701 119.950 0.167 0.000 2.641 521 F HA 0.351 4.870 4.527 -0.013 0.000 0.308 521 F C -1.754 174.095 175.800 0.081 0.000 1.105 521 F CA -1.295 56.752 58.000 0.079 0.000 0.964 521 F CB 1.702 40.776 39.000 0.123 0.000 1.294 521 F HN -0.413 nan 8.300 nan 0.000 0.442 522 V N 5.202 124.607 119.914 -0.848 0.000 2.612 522 V HA 0.587 4.699 4.120 -0.013 0.000 0.301 522 V C -1.181 174.326 176.094 -0.978 0.000 1.059 522 V CA -0.809 61.117 62.300 -0.623 0.000 0.886 522 V CB 1.660 33.374 31.823 -0.182 0.000 1.007 522 V HN 0.639 nan 8.190 nan 0.000 0.426 523 V N 3.071 122.530 119.914 -0.759 0.000 2.555 523 V HA 0.705 4.817 4.120 -0.013 0.000 0.302 523 V C 0.015 175.877 176.094 -0.386 0.000 1.038 523 V CA -0.384 61.526 62.300 -0.649 0.000 0.887 523 V CB 2.114 33.440 31.823 -0.828 0.000 0.991 523 V HN 0.843 nan 8.190 nan 0.000 0.434 524 S N 3.380 118.904 115.700 -0.293 0.000 2.605 524 S HA 0.448 4.910 4.470 -0.013 0.000 0.308 524 S C -0.750 173.778 174.600 -0.121 0.000 1.113 524 S CA -0.565 57.526 58.200 -0.180 0.000 1.049 524 S CB 1.237 64.308 63.200 -0.215 0.000 1.001 524 S HN 0.831 nan 8.310 nan 0.000 0.480 525 Q N 3.960 123.753 119.800 -0.011 0.000 2.506 525 Q HA 0.588 4.920 4.340 -0.013 0.000 0.242 525 Q C -0.989 174.882 176.000 -0.214 0.000 1.060 525 Q CA -0.294 55.495 55.803 -0.023 0.000 0.826 525 Q CB 0.524 29.393 28.738 0.220 0.000 1.169 525 Q HN 0.682 nan 8.270 nan 0.000 0.521 526 S N 2.676 118.247 115.700 -0.215 0.000 2.851 526 S HA 0.541 5.003 4.470 -0.013 0.000 0.317 526 S C 0.577 175.008 174.600 -0.282 0.000 1.144 526 S CA -0.723 57.319 58.200 -0.262 0.000 0.862 526 S CB 0.897 63.988 63.200 -0.182 0.000 1.259 526 S HN 0.651 nan 8.310 nan 0.000 0.564 527 I N -0.920 119.447 120.570 -0.338 0.000 3.194 527 I HA 0.222 4.384 4.170 -0.013 0.000 0.271 527 I C -0.230 175.499 176.117 -0.646 0.000 1.150 527 I CA 0.495 61.417 61.300 -0.629 0.000 1.440 527 I CB 0.310 37.623 38.000 -1.146 0.000 1.276 527 I HN 0.313 nan 8.210 nan 0.000 0.457 528 W N 0.423 121.667 121.300 -0.094 0.000 2.606 528 W HA 0.285 4.937 4.660 -0.013 0.000 0.332 528 W C -0.761 175.714 176.519 -0.073 0.000 1.052 528 W CA -1.006 56.302 57.345 -0.061 0.000 1.223 528 W CB 1.310 30.724 29.460 -0.078 0.000 1.383 528 W HN -0.177 nan 8.180 nan 0.000 0.524 529 F N 4.639 124.580 119.950 -0.016 0.000 2.509 529 F HA 0.126 4.645 4.527 -0.014 0.000 0.350 529 F C 0.456 176.121 175.800 -0.225 0.000 1.220 529 F CA 0.280 58.110 58.000 -0.284 0.000 1.151 529 F CB -0.238 38.386 39.000 -0.627 0.000 1.379 529 F HN 0.333 nan 8.300 nan 0.000 0.610 530 E N 2.714 122.675 120.200 -0.397 0.000 2.449 530 E HA 0.576 4.918 4.350 -0.013 0.000 0.278 530 E C 0.564 176.994 176.600 -0.285 0.000 1.059 530 E CA -0.685 55.526 56.400 -0.315 0.000 0.854 530 E CB 0.658 30.282 29.700 -0.128 0.000 1.465 530 E HN 0.584 nan 8.360 nan 0.000 0.462 531 G N 1.555 110.257 108.800 -0.164 0.000 2.704 531 G HA2 -0.465 3.487 3.960 -0.013 0.000 0.344 531 G HA3 -0.465 3.487 3.960 -0.013 0.000 0.344 531 G C 0.785 175.665 174.900 -0.033 0.000 1.200 531 G CA 1.121 46.179 45.100 -0.070 0.000 0.962 531 G HN 0.693 nan 8.290 nan 0.000 0.552 532 E N 0.228 120.378 120.200 -0.083 0.000 2.299 532 E HA 0.177 4.519 4.350 -0.013 0.000 0.193 532 E C 2.712 179.242 176.600 -0.116 0.000 0.998 532 E CA 0.571 56.950 56.400 -0.034 0.000 0.851 532 E CB 0.019 29.639 29.700 -0.133 0.000 0.795 532 E HN 0.327 nan 8.360 nan 0.000 0.492 533 V N 1.601 121.347 119.914 -0.280 0.000 2.370 533 V HA -0.217 3.895 4.120 -0.013 0.000 0.252 533 V C -1.046 174.773 176.094 -0.459 0.000 1.068 533 V CA 1.738 63.805 62.300 -0.390 0.000 1.061 533 V CB -1.390 30.146 31.823 -0.478 0.000 0.656 533 V HN 0.210 nan 8.190 nan 0.000 0.455 534 P HA 0.002 nan 4.420 nan 0.000 0.251 534 P C 0.704 177.816 177.300 -0.313 0.000 1.251 534 P CA 1.008 63.821 63.100 -0.479 0.000 0.763 534 P CB -0.287 31.009 31.700 -0.673 0.000 1.067 535 F N -1.236 118.537 119.950 -0.294 0.000 2.720 535 F HA 0.327 4.845 4.527 -0.014 0.000 0.301 535 F C 1.568 177.206 175.800 -0.271 0.000 1.103 535 F CA -0.362 57.414 58.000 -0.374 0.000 1.291 535 F CB -0.339 38.069 39.000 -0.987 0.000 1.086 535 F HN -0.209 nan 8.300 nan 0.000 0.592 536 A N 0.353 123.148 122.820 -0.042 0.000 2.386 536 A HA 0.128 4.440 4.320 -0.013 0.000 0.246 536 A C 0.894 178.480 177.584 0.004 0.000 1.089 536 A CA 0.022 52.007 52.037 -0.087 0.000 0.790 536 A CB 0.139 19.039 19.000 -0.168 0.000 1.042 536 A HN 0.209 nan 8.150 nan 0.000 0.497 537 D N -0.763 119.501 120.400 -0.227 0.000 2.277 537 D HA 0.154 4.786 4.640 -0.013 0.000 0.209 537 D C 0.064 176.341 176.300 -0.038 0.000 0.970 537 D CA 1.022 54.841 54.000 -0.302 0.000 0.874 537 D CB 0.255 40.503 40.800 -0.921 0.000 0.982 537 D HN 0.293 nan 8.370 nan 0.000 0.504 538 I N 1.299 121.807 120.570 -0.104 0.000 2.569 538 I HA 0.340 4.502 4.170 -0.013 0.000 0.290 538 I C -0.575 175.475 176.117 -0.113 0.000 1.088 538 I CA -0.619 60.679 61.300 -0.004 0.000 1.047 538 I CB 2.342 40.394 38.000 0.087 0.000 1.237 538 I HN -0.241 nan 8.210 nan 0.000 0.421 539 I N 6.238 126.742 120.570 -0.110 0.000 2.406 539 I HA 0.423 4.585 4.170 -0.013 0.000 0.290 539 I C -0.612 175.386 176.117 -0.197 0.000 0.999 539 I CA -0.586 60.605 61.300 -0.181 0.000 1.124 539 I CB 1.969 39.821 38.000 -0.247 0.000 1.289 539 I HN 0.219 nan 8.210 nan 0.000 0.441 540 L N 7.950 129.076 121.223 -0.162 0.000 2.305 540 L HA 0.477 4.809 4.340 -0.013 0.000 0.284 540 L C -2.492 174.336 176.870 -0.071 0.000 1.013 540 L CA -1.926 52.827 54.840 -0.144 0.000 0.819 540 L CB 1.462 43.573 42.059 0.087 0.000 1.227 540 L HN 0.234 nan 8.230 nan 0.000 0.417 541 P HA 0.211 nan 4.420 nan 0.000 0.276 541 P C -0.813 176.550 177.300 0.106 0.000 1.253 541 P CA -0.056 63.038 63.100 -0.010 0.000 0.766 541 P CB 1.186 32.878 31.700 -0.014 0.000 0.845 542 A N 3.195 125.973 122.820 -0.071 0.000 2.337 542 A HA 0.681 4.993 4.320 -0.013 0.000 0.331 542 A C 0.164 177.646 177.584 -0.169 0.000 1.137 542 A CA -0.503 51.476 52.037 -0.098 0.000 0.807 542 A CB 0.712 19.596 19.000 -0.194 0.000 1.250 542 A HN 0.707 nan 8.150 nan 0.000 0.468 543 C N 0.349 119.583 119.300 -0.110 0.000 2.349 543 C HA 0.887 5.339 4.460 -0.013 0.000 0.361 543 C C 1.041 175.970 174.990 -0.101 0.000 1.189 543 C CA 0.038 58.988 59.018 -0.115 0.000 2.155 543 C CB 0.380 28.104 27.740 -0.028 0.000 2.336 543 C HN 1.157 nan 8.230 nan 0.000 0.540 544 T N -0.091 114.429 114.554 -0.057 0.000 2.754 544 T HA 0.164 4.506 4.350 -0.013 0.000 0.286 544 T C 1.151 175.957 174.700 0.177 0.000 0.997 544 T CA 0.237 62.404 62.100 0.113 0.000 0.982 544 T CB 0.310 69.379 68.868 0.336 0.000 1.027 544 T HN 0.916 nan 8.240 nan 0.000 0.529 545 N N -0.197 118.649 118.700 0.243 0.000 2.571 545 N HA -0.057 4.675 4.740 -0.013 0.000 0.189 545 N C 0.782 176.282 175.510 -0.017 0.000 1.154 545 N CA 0.529 53.638 53.050 0.098 0.000 0.907 545 N CB -0.515 37.999 38.487 0.046 0.000 0.977 545 N HN 0.602 nan 8.380 nan 0.000 0.449 546 F N 0.869 120.840 119.950 0.036 0.000 2.797 546 F HA 0.237 4.756 4.527 -0.013 0.000 0.302 546 F C 1.182 176.939 175.800 -0.072 0.000 1.130 546 F CA 0.133 58.125 58.000 -0.014 0.000 1.387 546 F CB 0.277 39.297 39.000 0.033 0.000 1.107 546 F HN 0.064 nan 8.300 nan 0.000 0.577 547 E N 0.366 120.622 120.200 0.092 0.000 2.558 547 E HA 0.177 4.519 4.350 -0.013 0.000 0.205 547 E C 0.236 176.814 176.600 -0.038 0.000 1.006 547 E CA -0.197 56.212 56.400 0.016 0.000 0.961 547 E CB 0.454 30.177 29.700 0.038 0.000 1.044 547 E HN 0.339 nan 8.360 nan 0.000 0.465 548 R N -0.969 119.476 120.500 -0.092 0.000 2.766 548 R HA 0.439 4.771 4.340 -0.013 0.000 0.270 548 R C -1.606 174.601 176.300 -0.155 0.000 1.035 548 R CA -1.027 55.034 56.100 -0.066 0.000 0.911 548 R CB 0.575 30.928 30.300 0.088 0.000 1.243 548 R HN -0.119 nan 8.270 nan 0.000 0.460 549 W N 0.557 121.936 121.300 0.131 0.000 2.376 549 W HA 0.541 5.193 4.660 -0.013 0.000 0.322 549 W C 0.014 176.618 176.519 0.141 0.000 1.160 549 W CA 0.601 58.039 57.345 0.155 0.000 1.218 549 W CB 1.167 30.751 29.460 0.206 0.000 1.205 549 W HN 0.492 nan 8.180 nan 0.000 0.559 550 D N 0.862 121.503 120.400 0.401 0.000 2.738 550 D HA 0.457 5.089 4.640 -0.013 0.000 0.308 550 D C -1.819 174.670 176.300 0.315 0.000 1.311 550 D CA -0.667 53.496 54.000 0.272 0.000 0.799 550 D CB 1.791 42.680 40.800 0.148 0.000 1.332 550 D HN 0.369 nan 8.370 nan 0.000 0.441 551 I N 0.472 121.178 120.570 0.226 0.000 2.827 551 I HA 0.633 4.795 4.170 -0.013 0.000 0.298 551 I C -1.301 174.937 176.117 0.202 0.000 1.235 551 I CA -0.045 61.457 61.300 0.337 0.000 1.021 551 I CB 1.629 39.951 38.000 0.536 0.000 1.259 551 I HN 0.600 nan 8.210 nan 0.000 0.427 552 S N 4.113 119.998 115.700 0.308 0.000 2.683 552 S HA 0.492 4.954 4.470 -0.013 0.000 0.269 552 S C -1.399 173.397 174.600 0.325 0.000 1.165 552 S CA -0.866 57.494 58.200 0.267 0.000 0.840 552 S CB 1.701 64.893 63.200 -0.014 0.000 1.169 552 S HN 0.839 nan 8.310 nan 0.000 0.490 553 E N 0.066 120.509 120.200 0.405 0.000 2.288 553 E HA 0.550 4.892 4.350 -0.013 0.000 0.268 553 E C -1.343 175.671 176.600 0.688 0.000 0.885 553 E CA -0.944 55.687 56.400 0.384 0.000 0.767 553 E CB 1.134 30.983 29.700 0.249 0.000 1.220 553 E HN 0.508 nan 8.360 nan 0.000 0.427 554 F N 3.852 124.024 119.950 0.370 0.000 2.593 554 F HA 0.122 4.641 4.527 -0.014 0.000 0.393 554 F C 1.100 177.130 175.800 0.384 0.000 1.037 554 F CA 1.077 59.258 58.000 0.302 0.000 1.195 554 F CB -0.413 38.709 39.000 0.203 0.000 1.034 554 F HN 0.802 nan 8.300 nan 0.000 0.552 555 A N 3.769 127.077 122.820 0.814 0.000 3.367 555 A HA -0.355 3.957 4.320 -0.013 0.000 0.270 555 A C 1.011 179.048 177.584 0.756 0.000 1.135 555 A CA 1.253 53.675 52.037 0.642 0.000 0.990 555 A CB -2.559 16.633 19.000 0.320 0.000 1.026 555 A HN 0.818 nan 8.150 nan 0.000 0.763 556 N N -0.229 118.932 118.700 0.768 0.000 2.406 556 N HA 0.227 4.959 4.740 -0.013 0.000 0.274 556 N C 0.888 176.594 175.510 0.327 0.000 1.249 556 N CA 0.492 53.861 53.050 0.533 0.000 0.951 556 N CB 0.197 38.971 38.487 0.479 0.000 1.241 556 N HN 0.680 nan 8.380 nan 0.000 0.485 557 C N 2.752 122.165 119.300 0.188 0.000 2.543 557 C HA 0.303 4.755 4.460 -0.013 0.000 0.289 557 C C 1.339 176.013 174.990 -0.528 0.000 1.368 557 C CA 1.133 59.958 59.018 -0.322 0.000 1.778 557 C CB -0.980 26.851 27.740 0.152 0.000 2.155 557 C HN 0.891 nan 8.230 nan 0.000 0.529 558 S N -1.111 114.425 115.700 -0.273 0.000 3.443 558 S HA 0.152 4.614 4.470 -0.013 0.000 0.635 558 S C 1.037 175.260 174.600 -0.627 0.000 2.555 558 S CA 2.142 60.114 58.200 -0.380 0.000 2.778 558 S CB -1.621 61.454 63.200 -0.207 0.000 0.331 558 S HN 2.682 nan 8.310 nan 0.000 1.765 559 G N 0.814 109.149 108.800 -0.775 0.000 2.601 559 G HA2 -0.363 3.588 3.960 -0.013 0.000 0.306 559 G HA3 -0.363 3.588 3.960 -0.013 0.000 0.306 559 G C 0.550 175.065 174.900 -0.642 0.000 1.172 559 G CA 1.355 46.026 45.100 -0.714 0.000 0.966 559 G HN 2.183 nan 8.290 nan 0.000 0.542 560 Y N 0.793 121.001 120.300 -0.154 0.000 2.553 560 Y HA 0.673 5.215 4.550 -0.013 0.000 0.303 560 Y C 1.466 177.285 175.900 -0.135 0.000 1.194 560 Y CA 0.049 58.072 58.100 -0.128 0.000 1.305 560 Y CB -0.277 38.128 38.460 -0.092 0.000 1.045 560 Y HN 0.381 nan 8.280 nan 0.000 0.514 561 I N 1.465 121.984 120.570 -0.085 0.000 2.914 561 I HA 0.271 4.433 4.170 -0.013 0.000 0.303 561 I C -2.809 173.089 176.117 -0.364 0.000 1.553 561 I CA -1.903 59.323 61.300 -0.123 0.000 0.799 561 I CB 1.005 39.048 38.000 0.071 0.000 2.056 561 I HN -0.177 nan 8.210 nan 0.000 0.613 562 P HA -0.057 nan 4.420 nan 0.000 0.263 562 P C -0.032 177.018 177.300 -0.417 0.000 1.175 562 P CA 0.712 63.344 63.100 -0.780 0.000 0.761 562 P CB 0.252 31.288 31.700 -1.106 0.000 0.794 563 D N 1.178 121.442 120.400 -0.226 0.000 2.737 563 D HA -0.224 4.408 4.640 -0.013 0.000 0.233 563 D C 0.578 176.425 176.300 -0.755 0.000 1.155 563 D CA 1.207 54.960 54.000 -0.413 0.000 0.667 563 D CB -1.757 38.920 40.800 -0.204 0.000 1.060 563 D HN 0.666 nan 8.370 nan 0.000 0.427 564 N N -0.495 117.967 118.700 -0.397 0.000 2.571 564 N HA -0.158 4.574 4.740 -0.013 0.000 0.189 564 N C 1.645 177.061 175.510 -0.158 0.000 1.154 564 N CA 0.327 53.204 53.050 -0.290 0.000 0.907 564 N CB -0.473 37.931 38.487 -0.138 0.000 0.977 564 N HN 0.546 nan 8.380 nan 0.000 0.449 565 Y N -0.324 120.037 120.300 0.102 0.000 2.571 565 Y HA -0.026 4.516 4.550 -0.013 0.000 0.294 565 Y C 1.906 177.858 175.900 0.086 0.000 1.141 565 Y CA 0.109 58.289 58.100 0.133 0.000 1.308 565 Y CB -0.702 37.886 38.460 0.215 0.000 1.002 565 Y HN 0.305 nan 8.280 nan 0.000 0.551 566 Q N 0.841 120.531 119.800 -0.184 0.000 2.541 566 Q HA -0.020 4.312 4.340 -0.013 0.000 0.215 566 Q C 1.374 177.360 176.000 -0.024 0.000 0.977 566 Q CA 0.852 56.648 55.803 -0.012 0.000 0.934 566 Q CB -0.413 28.285 28.738 -0.066 0.000 0.988 566 Q HN 0.621 nan 8.270 nan 0.000 0.521 567 L N 0.306 121.494 121.223 -0.060 0.000 2.217 567 L HA 0.006 4.338 4.340 -0.013 0.000 0.211 567 L C 0.832 177.640 176.870 -0.103 0.000 1.107 567 L CA -0.012 54.777 54.840 -0.084 0.000 0.783 567 L CB 0.074 42.076 42.059 -0.095 0.000 0.919 567 L HN 0.349 nan 8.230 nan 0.000 0.442 568 C N -0.288 118.930 119.300 -0.135 0.000 2.362 568 C HA 0.171 4.623 4.460 -0.013 0.000 0.363 568 C C 1.758 176.783 174.990 0.058 0.000 1.220 568 C CA -0.993 57.911 59.018 -0.189 0.000 2.379 568 C CB 0.707 28.141 27.740 -0.511 0.000 2.351 568 C HN 0.355 nan 8.230 nan 0.000 0.582 569 N N 0.229 119.018 118.700 0.148 0.000 2.457 569 N HA -0.005 4.727 4.740 -0.013 0.000 0.180 569 N C -0.215 175.355 175.510 0.100 0.000 1.050 569 N CA 1.035 54.231 53.050 0.242 0.000 0.906 569 N CB -0.101 38.495 38.487 0.180 0.000 0.968 569 N HN 0.754 nan 8.380 nan 0.000 0.445 570 H N -1.338 117.932 119.070 0.334 0.000 2.996 570 H HA 0.375 4.923 4.556 -0.013 0.000 0.368 570 H C -0.493 174.985 175.328 0.251 0.000 1.185 570 H CA -0.700 55.547 56.048 0.332 0.000 1.160 570 H CB 1.305 31.308 29.762 0.402 0.000 1.820 570 H HN -0.204 nan 8.280 nan 0.000 0.547 571 R N 1.672 122.348 120.500 0.294 0.000 2.210 571 R HA 0.376 4.708 4.340 -0.013 0.000 0.338 571 R C -0.907 175.480 176.300 0.144 0.000 1.062 571 R CA -0.497 55.716 56.100 0.189 0.000 0.902 571 R CB 0.573 30.900 30.300 0.045 0.000 1.050 571 R HN 0.221 nan 8.270 nan 0.000 0.461 572 V N 6.196 126.266 119.914 0.260 0.000 2.357 572 V HA 0.349 4.461 4.120 -0.013 0.000 0.284 572 V C 0.244 176.467 176.094 0.215 0.000 1.018 572 V CA -0.623 61.813 62.300 0.228 0.000 0.841 572 V CB 1.479 33.494 31.823 0.320 0.000 0.991 572 V HN 0.631 nan 8.190 nan 0.000 0.437 573 I N 5.113 125.787 120.570 0.173 0.000 2.312 573 I HA 0.501 4.663 4.170 -0.013 0.000 0.290 573 I C 0.291 176.653 176.117 0.409 0.000 1.008 573 I CA 0.134 61.497 61.300 0.105 0.000 1.226 573 I CB 1.560 39.469 38.000 -0.151 0.000 1.371 573 I HN 0.730 nan 8.210 nan 0.000 0.468 574 S N 6.470 122.410 115.700 0.400 0.000 2.542 574 S HA 0.653 5.115 4.470 -0.013 0.000 0.293 574 S C -0.820 174.038 174.600 0.431 0.000 1.089 574 S CA -0.922 57.531 58.200 0.422 0.000 0.961 574 S CB 2.246 65.587 63.200 0.234 0.000 1.062 574 S HN 0.468 nan 8.310 nan 0.000 0.483 575 L N 2.069 123.410 121.223 0.197 0.000 2.290 575 L HA 0.392 4.724 4.340 -0.013 0.000 0.284 575 L C -0.157 176.776 176.870 0.105 0.000 1.078 575 L CA 0.157 55.087 54.840 0.149 0.000 0.815 575 L CB 0.665 42.566 42.059 -0.264 0.000 1.162 575 L HN 0.776 nan 8.230 nan 0.000 0.435 576 Q N 5.582 125.480 119.800 0.164 0.000 2.566 576 Q HA 0.457 4.789 4.340 -0.013 0.000 0.221 576 Q C 0.015 176.004 176.000 -0.019 0.000 1.195 576 Q CA -0.434 55.382 55.803 0.021 0.000 0.967 576 Q CB 0.756 29.501 28.738 0.011 0.000 1.337 576 Q HN 0.864 nan 8.270 nan 0.000 0.553 577 A N 2.660 125.408 122.820 -0.120 0.000 2.425 577 A HA 0.072 4.384 4.320 -0.013 0.000 0.242 577 A C 0.181 177.373 177.584 -0.653 0.000 1.077 577 A CA -0.248 51.564 52.037 -0.375 0.000 0.781 577 A CB 0.330 19.181 19.000 -0.249 0.000 1.020 577 A HN 0.644 nan 8.150 nan 0.000 0.494 578 K N 2.195 121.787 120.400 -1.346 0.000 2.167 578 K HA 0.206 4.518 4.320 -0.013 0.000 0.275 578 K C 0.335 176.666 176.600 -0.449 0.000 1.103 578 K CA -0.422 55.330 56.287 -0.892 0.000 0.963 578 K CB -0.446 31.333 32.500 -1.203 0.000 1.243 578 K HN 0.679 nan 8.250 nan 0.000 0.407 579 C N 4.517 123.696 119.300 -0.202 0.000 2.432 579 C HA 0.034 4.486 4.460 -0.013 0.000 0.280 579 C C 1.251 176.250 174.990 0.015 0.000 1.353 579 C CA -0.051 58.942 59.018 -0.041 0.000 1.766 579 C CB -1.230 26.574 27.740 0.106 0.000 1.924 579 C HN 0.841 nan 8.230 nan 0.000 0.509 580 I N -3.679 116.902 120.570 0.019 0.000 3.352 580 I HA 0.556 4.718 4.170 -0.013 0.000 0.316 580 I C -1.206 174.938 176.117 0.044 0.000 1.214 580 I CA -0.790 60.547 61.300 0.061 0.000 0.934 580 I CB 0.991 39.064 38.000 0.121 0.000 1.310 580 I HN -0.294 nan 8.210 nan 0.000 0.475 581 E N 1.811 122.054 120.200 0.072 0.000 2.301 581 E HA 0.386 4.728 4.350 -0.013 0.000 0.275 581 E C -2.426 174.217 176.600 0.070 0.000 1.030 581 E CA -1.709 54.732 56.400 0.069 0.000 0.852 581 E CB 0.510 30.256 29.700 0.077 0.000 1.060 581 E HN 0.374 nan 8.360 nan 0.000 0.401 582 P HA -0.099 nan 4.420 nan 0.000 0.257 582 P C -0.364 176.975 177.300 0.065 0.000 1.162 582 P CA 0.308 63.440 63.100 0.053 0.000 0.762 582 P CB 0.297 32.030 31.700 0.055 0.000 0.753 583 V N 4.025 123.970 119.914 0.052 0.000 2.740 583 V HA 0.322 4.434 4.120 -0.013 0.000 0.303 583 V C 1.445 177.571 176.094 0.053 0.000 1.054 583 V CA 1.339 63.680 62.300 0.068 0.000 1.106 583 V CB -0.012 31.848 31.823 0.062 0.000 0.957 583 V HN 1.067 nan 8.190 nan 0.000 0.486 584 G N 4.163 113.001 108.800 0.063 0.000 2.566 584 G HA2 -0.311 3.641 3.960 -0.013 0.000 0.280 584 G HA3 -0.311 3.641 3.960 -0.013 0.000 0.280 584 G C 0.419 175.388 174.900 0.115 0.000 1.225 584 G CA 0.658 45.798 45.100 0.066 0.000 0.966 584 G HN 0.826 nan 8.290 nan 0.000 0.560 585 E N 0.521 120.816 120.200 0.158 0.000 2.496 585 E HA 0.429 4.771 4.350 -0.013 0.000 0.202 585 E C 1.113 177.953 176.600 0.399 0.000 1.021 585 E CA 0.527 57.086 56.400 0.263 0.000 1.015 585 E CB -0.170 29.697 29.700 0.278 0.000 1.102 585 E HN 0.727 nan 8.360 nan 0.000 0.452 586 S N 0.283 116.131 115.700 0.247 0.000 2.652 586 S HA 0.591 5.053 4.470 -0.013 0.000 0.270 586 S C 0.144 174.853 174.600 0.180 0.000 1.243 586 S CA -0.761 57.601 58.200 0.270 0.000 0.999 586 S CB 1.223 64.469 63.200 0.076 0.000 0.973 586 S HN 0.272 nan 8.310 nan 0.000 0.544 587 M N 0.008 119.681 119.600 0.122 0.000 2.683 587 M HA 0.546 5.018 4.480 -0.013 0.000 0.274 587 M C -0.502 175.786 176.300 -0.019 0.000 1.272 587 M CA -1.004 54.280 55.300 -0.026 0.000 0.833 587 M CB 1.638 34.096 32.600 -0.237 0.000 1.708 587 M HN 0.708 nan 8.290 nan 0.000 0.463 588 S N -0.438 115.268 115.700 0.011 0.000 2.572 588 S HA 0.098 4.560 4.470 -0.013 0.000 0.279 588 S C 0.320 174.946 174.600 0.043 0.000 1.341 588 S CA -0.180 58.061 58.200 0.067 0.000 1.043 588 S CB 0.479 63.776 63.200 0.162 0.000 0.887 588 S HN 0.741 nan 8.310 nan 0.000 0.516 589 D N 0.894 121.335 120.400 0.068 0.000 2.190 589 D HA -0.182 4.450 4.640 -0.013 0.000 0.200 589 D C 1.336 177.654 176.300 0.030 0.000 0.992 589 D CA 1.697 55.686 54.000 -0.019 0.000 0.854 589 D CB -0.214 40.709 40.800 0.205 0.000 0.936 589 D HN 0.840 nan 8.370 nan 0.000 0.462 590 Y N 1.877 122.276 120.300 0.164 0.000 2.145 590 Y HA -0.192 4.350 4.550 -0.013 0.000 0.286 590 Y C 2.311 178.361 175.900 0.250 0.000 1.145 590 Y CA 1.429 59.713 58.100 0.306 0.000 1.148 590 Y CB 0.182 38.813 38.460 0.286 0.000 0.981 590 Y HN -0.204 nan 8.280 nan 0.000 0.507 591 E N 0.447 120.704 120.200 0.096 0.000 2.150 591 E HA -0.169 4.173 4.350 -0.013 0.000 0.193 591 E C 2.290 178.778 176.600 -0.186 0.000 0.985 591 E CA 1.246 57.617 56.400 -0.048 0.000 0.814 591 E CB -0.267 29.426 29.700 -0.012 0.000 0.752 591 E HN 0.631 nan 8.360 nan 0.000 0.466 592 I N -0.032 120.399 120.570 -0.232 0.000 2.179 592 I HA -0.297 3.865 4.170 -0.013 0.000 0.242 592 I C 2.188 178.225 176.117 -0.134 0.000 1.088 592 I CA 1.271 62.409 61.300 -0.270 0.000 1.357 592 I CB -0.336 37.519 38.000 -0.241 0.000 1.051 592 I HN 0.128 nan 8.210 nan 0.000 0.409 593 Y N 0.161 120.341 120.300 -0.199 0.000 2.200 593 Y HA -0.214 4.328 4.550 -0.013 0.000 0.290 593 Y C 2.836 178.444 175.900 -0.486 0.000 1.137 593 Y CA 0.686 58.410 58.100 -0.627 0.000 1.163 593 Y CB -0.191 37.780 38.460 -0.816 0.000 0.988 593 Y HN 0.045 nan 8.280 nan 0.000 0.518 594 R N 0.471 120.903 120.500 -0.112 0.000 2.105 594 R HA -0.209 4.123 4.340 -0.013 0.000 0.239 594 R C 2.130 178.449 176.300 0.032 0.000 1.135 594 R CA 1.381 57.500 56.100 0.032 0.000 0.967 594 R CB -0.399 29.877 30.300 -0.040 0.000 0.861 594 R HN 0.326 nan 8.270 nan 0.000 0.442 595 L N -0.059 121.133 121.223 -0.053 0.000 2.093 595 L HA -0.030 4.302 4.340 -0.013 0.000 0.208 595 L C 1.625 178.469 176.870 -0.044 0.000 1.085 595 L CA 1.652 56.438 54.840 -0.091 0.000 0.755 595 L CB -0.521 41.397 42.059 -0.235 0.000 0.904 595 L HN 0.113 nan 8.230 nan 0.000 0.435 596 F N -0.192 119.756 119.950 -0.004 0.000 2.146 596 F HA -0.113 4.406 4.527 -0.014 0.000 0.298 596 F C 2.505 178.422 175.800 0.194 0.000 1.096 596 F CA 1.293 59.363 58.000 0.117 0.000 1.275 596 F CB -0.642 38.437 39.000 0.131 0.000 1.008 596 F HN 0.192 nan 8.300 nan 0.000 0.480 597 A N -0.143 122.898 122.820 0.367 0.000 1.940 597 A HA -0.264 4.048 4.320 -0.013 0.000 0.219 597 A C 2.200 179.917 177.584 0.222 0.000 1.176 597 A CA 1.936 54.155 52.037 0.304 0.000 0.631 597 A CB -0.741 18.410 19.000 0.252 0.000 0.814 597 A HN 0.359 nan 8.150 nan 0.000 0.446 598 K N -0.164 120.341 120.400 0.174 0.000 2.057 598 K HA -0.135 4.177 4.320 -0.013 0.000 0.207 598 K C 1.823 178.493 176.600 0.117 0.000 1.049 598 K CA 1.667 58.031 56.287 0.127 0.000 0.931 598 K CB -0.155 32.396 32.500 0.085 0.000 0.714 598 K HN 0.438 nan 8.250 nan 0.000 0.440 599 K N 0.198 120.673 120.400 0.126 0.000 2.366 599 K HA 0.035 4.347 4.320 -0.013 0.000 0.198 599 K C 1.493 178.185 176.600 0.154 0.000 1.044 599 K CA 0.429 56.788 56.287 0.120 0.000 0.973 599 K CB 0.237 32.796 32.500 0.098 0.000 0.767 599 K HN 0.181 nan 8.250 nan 0.000 0.475 600 L N 0.645 121.984 121.223 0.195 0.000 2.628 600 L HA 0.084 4.416 4.340 -0.013 0.000 0.229 600 L C 0.059 177.001 176.870 0.121 0.000 1.137 600 L CA -0.229 54.713 54.840 0.170 0.000 0.909 600 L CB -0.271 41.911 42.059 0.206 0.000 1.137 600 L HN 0.250 nan 8.230 nan 0.000 0.470 601 N N 1.329 120.100 118.700 0.118 0.000 2.754 601 N HA -0.229 4.503 4.740 -0.013 0.000 0.248 601 N C 0.183 175.752 175.510 0.100 0.000 1.093 601 N CA 1.001 54.110 53.050 0.098 0.000 0.699 601 N CB -1.067 37.467 38.487 0.078 0.000 1.016 601 N HN 0.609 nan 8.380 nan 0.000 0.552 602 I N -3.857 116.790 120.570 0.127 0.000 3.578 602 I HA 0.267 4.429 4.170 -0.013 0.000 0.321 602 I C 1.199 177.440 176.117 0.207 0.000 1.510 602 I CA -0.553 60.829 61.300 0.138 0.000 1.002 602 I CB 0.295 38.360 38.000 0.109 0.000 1.427 602 I HN 0.114 nan 8.210 nan 0.000 0.575 603 E N 2.140 122.462 120.200 0.204 0.000 2.118 603 E HA -0.296 4.046 4.350 -0.013 0.000 0.195 603 E C 1.867 178.623 176.600 0.259 0.000 0.992 603 E CA 1.993 58.547 56.400 0.257 0.000 0.804 603 E CB 0.229 30.045 29.700 0.193 0.000 0.741 603 E HN 0.570 nan 8.360 nan 0.000 0.458 604 E N 0.251 120.563 120.200 0.186 0.000 2.072 604 E HA -0.175 4.167 4.350 -0.013 0.000 0.191 604 E C 1.859 178.570 176.600 0.185 0.000 0.985 604 E CA 1.637 58.133 56.400 0.160 0.000 0.801 604 E CB -0.119 29.646 29.700 0.109 0.000 0.750 604 E HN 0.314 nan 8.360 nan 0.000 0.452 605 M N -0.771 118.941 119.600 0.186 0.000 2.175 605 M HA 0.027 4.499 4.480 -0.013 0.000 0.264 605 M C 1.868 178.337 176.300 0.281 0.000 1.063 605 M CA 1.121 56.533 55.300 0.187 0.000 1.119 605 M CB -0.483 32.197 32.600 0.134 0.000 1.377 605 M HN 0.176 nan 8.290 nan 0.000 0.415 606 F N 0.258 120.325 119.950 0.195 0.000 2.219 606 F HA -0.063 4.456 4.527 -0.013 0.000 0.294 606 F C 2.503 178.540 175.800 0.394 0.000 1.086 606 F CA 1.483 59.633 58.000 0.250 0.000 1.330 606 F CB -0.359 38.781 39.000 0.233 0.000 1.047 606 F HN 0.219 nan 8.300 nan 0.000 0.495 607 S N -0.804 115.041 115.700 0.241 0.000 2.470 607 S HA 0.044 4.506 4.470 -0.013 0.000 0.222 607 S C 0.725 175.495 174.600 0.284 0.000 1.024 607 S CA 0.505 58.882 58.200 0.295 0.000 0.931 607 S CB -0.465 62.948 63.200 0.356 0.000 0.791 607 S HN 0.506 nan 8.310 nan 0.000 0.513 608 E N 0.705 121.027 120.200 0.203 0.000 2.476 608 E HA -0.196 4.146 4.350 -0.013 0.000 0.251 608 E C 0.771 177.366 176.600 -0.009 0.000 1.130 608 E CA 0.241 56.697 56.400 0.093 0.000 0.736 608 E CB -2.286 27.442 29.700 0.045 0.000 1.298 608 E HN 1.011 nan 8.360 nan 0.000 0.400 609 G N 0.161 108.993 108.800 0.053 0.000 2.180 609 G HA2 -0.392 3.560 3.960 -0.013 0.000 0.263 609 G HA3 -0.392 3.560 3.960 -0.013 0.000 0.263 609 G C 0.148 175.030 174.900 -0.031 0.000 0.989 609 G CA 1.296 46.408 45.100 0.020 0.000 0.692 609 G HN 0.333 nan 8.290 nan 0.000 0.526 610 K N 0.755 121.112 120.400 -0.073 0.000 2.123 610 K HA 0.565 4.877 4.320 -0.013 0.000 0.259 610 K C -0.072 176.591 176.600 0.103 0.000 0.960 610 K CA -0.395 55.779 56.287 -0.187 0.000 0.872 610 K CB 1.254 33.293 32.500 -0.768 0.000 1.079 610 K HN 0.363 nan 8.250 nan 0.000 0.440 611 D N -0.170 120.272 120.400 0.070 0.000 2.549 611 D HA 0.086 4.718 4.640 -0.013 0.000 0.270 611 D C 0.478 176.833 176.300 0.091 0.000 1.181 611 D CA -0.607 53.535 54.000 0.236 0.000 1.070 611 D CB 0.579 41.480 40.800 0.168 0.000 1.154 611 D HN 0.491 nan 8.370 nan 0.000 0.602 612 E N -1.075 119.160 120.200 0.057 0.000 2.049 612 E HA -0.180 4.162 4.350 -0.013 0.000 0.198 612 E C 1.812 178.467 176.600 0.091 0.000 1.007 612 E CA 0.904 57.297 56.400 -0.011 0.000 0.809 612 E CB -0.215 29.569 29.700 0.141 0.000 0.749 612 E HN 0.338 nan 8.360 nan 0.000 0.450 613 L N 0.707 121.971 121.223 0.067 0.000 2.127 613 L HA -0.163 4.169 4.340 -0.013 0.000 0.211 613 L C 2.106 178.895 176.870 -0.135 0.000 1.089 613 L CA 1.790 56.609 54.840 -0.034 0.000 0.757 613 L CB -0.489 41.374 42.059 -0.327 0.000 0.899 613 L HN 0.082 nan 8.230 nan 0.000 0.434 614 A N -1.461 121.259 122.820 -0.167 0.000 1.898 614 A HA -0.222 4.090 4.320 -0.013 0.000 0.216 614 A C 2.067 179.477 177.584 -0.289 0.000 1.181 614 A CA 1.644 53.505 52.037 -0.293 0.000 0.620 614 A CB -1.231 17.576 19.000 -0.323 0.000 0.819 614 A HN 0.615 nan 8.150 nan 0.000 0.442 615 W N -0.526 120.662 121.300 -0.188 0.000 2.363 615 W HA -0.176 4.477 4.660 -0.013 0.000 0.296 615 W C 2.589 179.055 176.519 -0.088 0.000 1.212 615 W CA 0.969 58.231 57.345 -0.139 0.000 1.260 615 W CB -0.652 28.718 29.460 -0.150 0.000 1.131 615 W HN 0.358 nan 8.180 nan 0.000 0.530 616 C N -0.625 118.748 119.300 0.121 0.000 2.413 616 C HA -0.222 4.230 4.460 -0.013 0.000 0.276 616 C C 2.517 177.423 174.990 -0.140 0.000 1.248 616 C CA 1.568 60.653 59.018 0.111 0.000 1.742 616 C CB -1.283 26.611 27.740 0.256 0.000 2.017 616 C HN 0.448 nan 8.230 nan 0.000 0.481 617 E N 0.408 120.179 120.200 -0.714 0.000 2.072 617 E HA -0.256 4.086 4.350 -0.013 0.000 0.191 617 E C 2.254 178.633 176.600 -0.367 0.000 0.985 617 E CA 1.043 56.734 56.400 -1.181 0.000 0.801 617 E CB -0.298 28.461 29.700 -1.568 0.000 0.750 617 E HN 0.711 nan 8.360 nan 0.000 0.452 618 Q N -0.614 119.049 119.800 -0.229 0.000 2.119 618 Q HA -0.228 4.104 4.340 -0.013 0.000 0.201 618 Q C 1.912 177.934 176.000 0.036 0.000 0.972 618 Q CA 1.472 57.204 55.803 -0.119 0.000 0.847 618 Q CB -0.225 28.418 28.738 -0.159 0.000 0.903 618 Q HN 0.465 nan 8.270 nan 0.000 0.433 619 Y N -0.022 120.307 120.300 0.048 0.000 2.145 619 Y HA -0.278 4.264 4.550 -0.013 0.000 0.286 619 Y C 1.911 177.908 175.900 0.162 0.000 1.145 619 Y CA 1.930 60.130 58.100 0.167 0.000 1.148 619 Y CB -0.434 38.150 38.460 0.206 0.000 0.981 619 Y HN 0.260 nan 8.280 nan 0.000 0.507 620 F N 1.439 121.574 119.950 0.309 0.000 2.091 620 F HA -0.330 4.189 4.527 -0.013 0.000 0.299 620 F C 1.917 177.794 175.800 0.129 0.000 1.103 620 F CA 2.166 60.344 58.000 0.296 0.000 1.228 620 F CB -0.502 38.746 39.000 0.413 0.000 0.984 620 F HN 0.080 nan 8.300 nan 0.000 0.477 621 N N 0.358 119.224 118.700 0.277 0.000 2.571 621 N HA -0.009 4.723 4.740 -0.013 0.000 0.189 621 N C 1.325 176.809 175.510 -0.044 0.000 1.154 621 N CA 0.910 54.029 53.050 0.117 0.000 0.907 621 N CB -0.221 38.319 38.487 0.089 0.000 0.977 621 N HN 0.405 nan 8.380 nan 0.000 0.449 622 A N 0.036 122.798 122.820 -0.096 0.000 2.308 622 A HA 0.101 4.413 4.320 -0.013 0.000 0.217 622 A C 1.333 178.865 177.584 -0.087 0.000 1.216 622 A CA 0.099 52.045 52.037 -0.153 0.000 0.864 622 A CB -0.058 18.747 19.000 -0.324 0.000 0.902 622 A HN 0.320 nan 8.150 nan 0.000 0.499 623 T N -4.013 110.433 114.554 -0.179 0.000 2.855 623 T HA 0.390 4.732 4.350 -0.013 0.000 0.275 623 T C 0.137 174.722 174.700 -0.192 0.000 1.022 623 T CA 0.096 62.036 62.100 -0.268 0.000 0.977 623 T CB 0.729 69.304 68.868 -0.488 0.000 1.559 623 T HN -0.099 nan 8.240 nan 0.000 0.600 624 D N -0.511 119.722 120.400 -0.278 0.000 2.349 624 D HA 0.213 4.845 4.640 -0.013 0.000 0.214 624 D C 1.889 178.165 176.300 -0.041 0.000 1.063 624 D CA 0.021 53.873 54.000 -0.247 0.000 0.847 624 D CB -0.006 40.439 40.800 -0.592 0.000 0.933 624 D HN 0.272 nan 8.370 nan 0.000 0.513 625 M N 0.481 120.025 119.600 -0.094 0.000 2.082 625 M HA -0.120 4.352 4.480 -0.013 0.000 0.258 625 M C -0.796 175.470 176.300 -0.057 0.000 1.069 625 M CA 1.533 56.763 55.300 -0.116 0.000 1.102 625 M CB -2.090 29.991 32.600 -0.865 0.000 1.336 625 M HN -0.045 nan 8.290 nan 0.000 0.404 626 P HA -0.195 nan 4.420 nan 0.000 0.219 626 P C 1.129 178.450 177.300 0.036 0.000 1.144 626 P CA 1.374 64.524 63.100 0.084 0.000 0.806 626 P CB -0.210 31.529 31.700 0.064 0.000 0.771 627 K N -2.416 117.971 120.400 -0.022 0.000 2.217 627 K HA -0.098 4.214 4.320 -0.013 0.000 0.202 627 K C 1.590 178.028 176.600 -0.271 0.000 1.051 627 K CA 1.227 57.421 56.287 -0.155 0.000 0.952 627 K CB -0.228 32.136 32.500 -0.227 0.000 0.736 627 K HN 0.320 nan 8.250 nan 0.000 0.453 628 Y N -0.214 120.103 120.300 0.030 0.000 2.500 628 Y HA 0.201 4.743 4.550 -0.013 0.000 0.284 628 Y C 1.096 176.963 175.900 -0.055 0.000 1.118 628 Y CA -0.313 57.769 58.100 -0.030 0.000 1.241 628 Y CB 0.640 39.003 38.460 -0.162 0.000 1.171 628 Y HN -0.048 nan 8.280 nan 0.000 0.540 629 M N -1.165 118.491 119.600 0.093 0.000 2.682 629 M HA 0.470 4.942 4.480 -0.013 0.000 0.272 629 M C -0.702 175.749 176.300 0.252 0.000 1.232 629 M CA -0.920 54.455 55.300 0.125 0.000 0.849 629 M CB 1.906 34.550 32.600 0.072 0.000 1.695 629 M HN -0.049 nan 8.290 nan 0.000 0.481 630 T N -2.141 112.536 114.554 0.205 0.000 2.810 630 T HA 0.200 4.542 4.350 -0.013 0.000 0.277 630 T C 0.709 175.481 174.700 0.120 0.000 0.973 630 T CA -0.480 61.759 62.100 0.232 0.000 0.949 630 T CB 1.248 70.201 68.868 0.141 0.000 1.075 630 T HN 0.930 nan 8.240 nan 0.000 0.537 631 W N 0.904 122.086 121.300 -0.197 0.000 2.354 631 W HA -0.168 4.484 4.660 -0.014 0.000 0.315 631 W C 1.160 177.582 176.519 -0.162 0.000 1.206 631 W CA 1.838 58.873 57.345 -0.515 0.000 1.290 631 W CB -0.481 28.753 29.460 -0.376 0.000 1.152 631 W HN 0.700 nan 8.180 nan 0.000 0.489 632 D N 0.390 120.698 120.400 -0.153 0.000 2.123 632 D HA -0.209 4.422 4.640 -0.013 0.000 0.196 632 D C 1.955 178.179 176.300 -0.127 0.000 0.992 632 D CA 1.953 55.848 54.000 -0.175 0.000 0.833 632 D CB -0.604 40.177 40.800 -0.031 0.000 0.954 632 D HN 0.440 nan 8.370 nan 0.000 0.455 633 E N -0.350 119.816 120.200 -0.057 0.000 2.072 633 E HA -0.149 4.193 4.350 -0.013 0.000 0.191 633 E C 1.948 178.524 176.600 -0.040 0.000 0.985 633 E CA 0.465 56.852 56.400 -0.021 0.000 0.801 633 E CB -0.238 29.484 29.700 0.036 0.000 0.750 633 E HN 0.253 nan 8.360 nan 0.000 0.452 634 F N 0.871 120.694 119.950 -0.211 0.000 2.186 634 F HA -0.132 4.387 4.527 -0.013 0.000 0.299 634 F C 1.934 177.546 175.800 -0.313 0.000 1.090 634 F CA 0.872 58.745 58.000 -0.212 0.000 1.307 634 F CB -0.205 38.695 39.000 -0.168 0.000 1.019 634 F HN -0.071 nan 8.300 nan 0.000 0.489 635 F N 1.206 120.696 119.950 -0.766 0.000 2.293 635 F HA -0.093 4.426 4.527 -0.013 0.000 0.300 635 F C 2.360 177.869 175.800 -0.486 0.000 1.086 635 F CA 1.767 59.264 58.000 -0.838 0.000 1.375 635 F CB -0.454 37.953 39.000 -0.988 0.000 1.045 635 F HN -0.019 nan 8.300 nan 0.000 0.516 636 K N 0.178 120.390 120.400 -0.314 0.000 2.137 636 K HA -0.116 4.196 4.320 -0.013 0.000 0.202 636 K C 2.250 178.688 176.600 -0.270 0.000 1.052 636 K CA 0.813 56.953 56.287 -0.244 0.000 0.961 636 K CB -0.080 32.355 32.500 -0.109 0.000 0.741 636 K HN 0.175 nan 8.250 nan 0.000 0.452 637 K N -0.831 119.399 120.400 -0.284 0.000 2.116 637 K HA -0.063 4.249 4.320 -0.013 0.000 0.203 637 K C 1.058 177.493 176.600 -0.275 0.000 1.052 637 K CA 1.357 57.486 56.287 -0.263 0.000 0.952 637 K CB 0.123 32.475 32.500 -0.246 0.000 0.729 637 K HN 0.394 nan 8.250 nan 0.000 0.446 638 G N -0.339 108.197 108.800 -0.439 0.000 2.320 638 G HA2 -0.312 3.640 3.960 -0.013 0.000 0.242 638 G HA3 -0.312 3.640 3.960 -0.013 0.000 0.242 638 G C 0.001 174.822 174.900 -0.131 0.000 1.033 638 G CA 0.824 45.729 45.100 -0.325 0.000 0.620 638 G HN 0.513 nan 8.290 nan 0.000 0.517 639 Y N -2.441 117.779 120.300 -0.133 0.000 2.689 639 Y HA 0.775 5.317 4.550 -0.013 0.000 0.333 639 Y C -1.439 174.649 175.900 0.312 0.000 1.208 639 Y CA -2.293 55.876 58.100 0.114 0.000 1.055 639 Y CB 0.967 39.476 38.460 0.081 0.000 1.304 639 Y HN 0.794 nan 8.280 nan 0.000 0.455 640 F N 1.569 121.660 119.950 0.235 0.000 2.605 640 F HA 0.656 5.175 4.527 -0.013 0.000 0.320 640 F C -2.054 173.734 175.800 -0.019 0.000 1.159 640 F CA -1.060 56.957 58.000 0.028 0.000 0.999 640 F CB 1.849 40.926 39.000 0.129 0.000 1.258 640 F HN 0.515 nan 8.300 nan 0.000 0.464 641 V N 6.712 126.073 119.914 -0.922 0.000 2.348 641 V HA 0.281 4.393 4.120 -0.013 0.000 0.270 641 V C -0.088 175.227 176.094 -1.299 0.000 1.037 641 V CA -0.801 60.989 62.300 -0.850 0.000 0.872 641 V CB 0.911 32.261 31.823 -0.789 0.000 1.002 641 V HN 0.606 nan 8.190 nan 0.000 0.464 642 V N 8.464 127.824 119.914 -0.922 0.000 2.599 642 V HA 0.088 4.200 4.120 -0.013 0.000 0.300 642 V C -1.719 174.025 176.094 -0.584 0.000 1.034 642 V CA -0.847 60.932 62.300 -0.868 0.000 1.115 642 V CB 0.533 31.977 31.823 -0.631 0.000 0.934 642 V HN 0.749 nan 8.190 nan 0.000 0.485 643 P HA 0.104 nan 4.420 nan 0.000 0.270 643 P C -0.581 176.658 177.300 -0.103 0.000 1.223 643 P CA -0.238 62.695 63.100 -0.278 0.000 0.785 643 P CB 0.412 31.982 31.700 -0.217 0.000 0.923 644 D N 0.897 121.295 120.400 -0.003 0.000 2.304 644 D HA 0.072 4.704 4.640 -0.013 0.000 0.247 644 D C -0.204 176.137 176.300 0.068 0.000 1.089 644 D CA -0.070 53.971 54.000 0.069 0.000 0.910 644 D CB 0.174 41.052 40.800 0.130 0.000 1.199 644 D HN 0.076 nan 8.370 nan 0.000 0.426 645 N N 3.233 121.973 118.700 0.066 0.000 3.012 645 N HA 0.240 4.972 4.740 -0.013 0.000 0.270 645 N C -2.108 173.434 175.510 0.053 0.000 1.469 645 N CA -1.792 51.297 53.050 0.066 0.000 0.928 645 N CB 1.021 39.547 38.487 0.066 0.000 1.219 645 N HN 0.201 nan 8.380 nan 0.000 0.492 646 P HA -0.115 nan 4.420 nan 0.000 0.218 646 P C 0.613 177.942 177.300 0.049 0.000 1.152 646 P CA 1.284 64.423 63.100 0.065 0.000 0.857 646 P CB 0.403 32.144 31.700 0.068 0.000 0.787 647 N N -1.279 117.449 118.700 0.047 0.000 2.299 647 N HA 0.010 4.742 4.740 -0.013 0.000 0.187 647 N C 0.576 176.108 175.510 0.038 0.000 1.099 647 N CA 0.019 53.094 53.050 0.041 0.000 0.867 647 N CB -0.181 38.331 38.487 0.042 0.000 0.974 647 N HN 0.330 nan 8.380 nan 0.000 0.477 648 R N 2.309 122.831 120.500 0.037 0.000 2.585 648 R HA 0.004 4.336 4.340 -0.013 0.000 0.275 648 R C 0.151 176.473 176.300 0.035 0.000 1.018 648 R CA -0.234 55.889 56.100 0.038 0.000 1.072 648 R CB 0.211 30.532 30.300 0.036 0.000 0.953 648 R HN 0.002 nan 8.270 nan 0.000 0.419 649 K N 2.872 123.298 120.400 0.043 0.000 2.412 649 K HA 0.082 4.394 4.320 -0.013 0.000 0.281 649 K C -0.733 175.902 176.600 0.060 0.000 1.027 649 K CA -0.493 55.821 56.287 0.046 0.000 0.989 649 K CB 0.783 33.308 32.500 0.042 0.000 0.935 649 K HN 0.358 nan 8.250 nan 0.000 0.475 650 K N 3.068 123.503 120.400 0.059 0.000 2.339 650 K HA 0.078 4.390 4.320 -0.013 0.000 0.286 650 K C -0.289 176.371 176.600 0.100 0.000 1.050 650 K CA -0.258 56.077 56.287 0.079 0.000 0.956 650 K CB 1.026 33.560 32.500 0.057 0.000 0.990 650 K HN 0.852 nan 8.250 nan 0.000 0.475 651 T N -1.459 113.177 114.554 0.136 0.000 3.241 651 T HA 0.243 4.585 4.350 -0.013 0.000 0.387 651 T C 0.165 174.978 174.700 0.187 0.000 1.451 651 T CA -0.847 61.339 62.100 0.142 0.000 1.363 651 T CB 0.064 68.989 68.868 0.095 0.000 1.074 651 T HN 0.108 nan 8.240 nan 0.000 0.598 652 V N 2.820 122.833 119.914 0.165 0.000 2.694 652 V HA 0.360 4.472 4.120 -0.013 0.000 0.306 652 V C 1.422 177.641 176.094 0.207 0.000 1.054 652 V CA -0.320 62.071 62.300 0.152 0.000 1.161 652 V CB -0.293 31.589 31.823 0.098 0.000 0.916 652 V HN 1.095 nan 8.190 nan 0.000 0.490 653 A N 5.625 128.566 122.820 0.200 0.000 2.584 653 A HA 0.276 4.588 4.320 -0.013 0.000 0.239 653 A C 1.127 178.812 177.584 0.168 0.000 1.043 653 A CA 0.286 52.463 52.037 0.234 0.000 0.756 653 A CB -0.625 18.453 19.000 0.130 0.000 0.963 653 A HN 1.295 nan 8.150 nan 0.000 0.511 654 L N -0.244 121.076 121.223 0.161 0.000 4.813 654 L HA -0.315 4.017 4.340 -0.013 0.000 0.434 654 L C 2.026 178.792 176.870 -0.173 0.000 1.106 654 L CA 1.310 56.058 54.840 -0.154 0.000 0.991 654 L CB -1.258 40.806 42.059 0.007 0.000 2.005 654 L HN 0.966 nan 8.230 nan 0.000 0.817 655 R N 1.139 121.653 120.500 0.024 0.000 2.115 655 R HA -0.162 4.170 4.340 -0.013 0.000 0.230 655 R C 2.246 178.584 176.300 0.063 0.000 1.111 655 R CA 2.098 58.236 56.100 0.065 0.000 0.976 655 R CB -0.202 30.173 30.300 0.125 0.000 0.870 655 R HN 0.750 nan 8.270 nan 0.000 0.445 656 W N -0.340 121.044 121.300 0.140 0.000 2.342 656 W HA -0.215 4.437 4.660 -0.013 0.000 0.297 656 W C 1.476 178.079 176.519 0.140 0.000 1.213 656 W CA 0.290 57.702 57.345 0.112 0.000 1.251 656 W CB -1.274 28.245 29.460 0.099 0.000 1.136 656 W HN 0.042 nan 8.180 nan 0.000 0.526 657 F N 2.797 122.283 119.950 -0.773 0.000 2.146 657 F HA 0.098 4.617 4.527 -0.013 0.000 0.298 657 F C 2.622 178.252 175.800 -0.284 0.000 1.096 657 F CA 2.411 60.003 58.000 -0.679 0.000 1.275 657 F CB -0.881 37.504 39.000 -1.025 0.000 1.008 657 F HN -0.097 nan 8.300 nan 0.000 0.480 658 A N -0.218 122.452 122.820 -0.249 0.000 1.969 658 A HA -0.134 4.177 4.320 -0.013 0.000 0.218 658 A C 1.933 179.419 177.584 -0.162 0.000 1.169 658 A CA 1.615 53.574 52.037 -0.131 0.000 0.635 658 A CB -0.701 18.421 19.000 0.202 0.000 0.810 658 A HN 0.561 nan 8.150 nan 0.000 0.445 659 E N -1.212 118.932 120.200 -0.094 0.000 2.465 659 E HA 0.274 4.616 4.350 -0.013 0.000 0.191 659 E C 0.908 177.473 176.600 -0.060 0.000 1.053 659 E CA 0.146 56.518 56.400 -0.047 0.000 0.869 659 E CB -0.051 29.664 29.700 0.024 0.000 0.977 659 E HN 0.669 nan 8.360 nan 0.000 0.483 660 G N 2.983 111.706 108.800 -0.128 0.000 2.225 660 G HA2 -0.349 3.603 3.960 -0.013 0.000 0.267 660 G HA3 -0.349 3.603 3.960 -0.013 0.000 0.267 660 G C 0.228 175.151 174.900 0.037 0.000 1.024 660 G CA 1.043 46.091 45.100 -0.086 0.000 0.784 660 G HN 0.368 nan 8.290 nan 0.000 0.507 661 R N -1.288 119.289 120.500 0.129 0.000 3.006 661 R HA 0.751 5.083 4.340 -0.013 0.000 0.235 661 R C -0.387 176.062 176.300 0.248 0.000 1.362 661 R CA -1.055 55.136 56.100 0.152 0.000 1.067 661 R CB 0.940 31.311 30.300 0.118 0.000 1.396 661 R HN 0.078 nan 8.270 nan 0.000 0.504 662 E N 1.778 122.054 120.200 0.126 0.000 2.414 662 E HA -0.011 4.331 4.350 -0.013 0.000 0.263 662 E C -0.484 176.063 176.600 -0.089 0.000 1.000 662 E CA -0.055 56.360 56.400 0.025 0.000 0.914 662 E CB 0.540 30.212 29.700 -0.047 0.000 0.948 662 E HN 0.246 nan 8.360 nan 0.000 0.444 663 K N 3.116 123.207 120.400 -0.515 0.000 2.489 663 K HA -0.090 4.222 4.320 -0.013 0.000 0.278 663 K C -0.402 175.792 176.600 -0.678 0.000 1.000 663 K CA 0.424 55.883 56.287 -1.380 0.000 1.012 663 K CB 0.411 31.871 32.500 -1.733 0.000 0.903 663 K HN 0.655 nan 8.250 nan 0.000 0.485 664 D N 1.309 121.376 120.400 -0.554 0.000 2.562 664 D HA -0.009 4.623 4.640 -0.013 0.000 0.246 664 D C 0.277 176.472 176.300 -0.175 0.000 1.347 664 D CA -0.322 53.536 54.000 -0.235 0.000 0.800 664 D CB -0.115 40.643 40.800 -0.069 0.000 1.111 664 D HN 0.505 nan 8.370 nan 0.000 0.508 665 T N -2.410 112.007 114.554 -0.228 0.000 2.862 665 T HA 0.495 4.837 4.350 -0.013 0.000 0.276 665 T C -2.054 172.447 174.700 -0.331 0.000 0.974 665 T CA -1.463 60.490 62.100 -0.245 0.000 0.966 665 T CB 1.815 70.585 68.868 -0.164 0.000 1.072 665 T HN -0.356 nan 8.240 nan 0.000 0.538 666 P HA 0.186 nan 4.420 nan 0.000 0.245 666 P C -0.041 177.222 177.300 -0.063 0.000 1.212 666 P CA -0.023 62.890 63.100 -0.312 0.000 0.774 666 P CB -0.127 31.375 31.700 -0.330 0.000 0.999 667 D N -0.942 119.428 120.400 -0.050 0.000 2.478 667 D HA -0.119 4.513 4.640 -0.013 0.000 0.234 667 D C 0.292 176.715 176.300 0.205 0.000 1.154 667 D CA 0.171 54.350 54.000 0.299 0.000 0.874 667 D CB 0.367 41.408 40.800 0.402 0.000 1.198 667 D HN 0.035 nan 8.370 nan 0.000 0.455 668 W N 2.197 123.355 121.300 -0.237 0.000 3.204 668 W HA 0.308 4.960 4.660 -0.013 0.000 0.249 668 W C 1.009 176.982 176.519 -0.911 0.000 1.322 668 W CA -0.069 56.967 57.345 -0.516 0.000 1.593 668 W CB -0.446 28.603 29.460 -0.686 0.000 1.122 668 W HN 0.371 nan 8.180 nan 0.000 0.710 669 G N -0.848 107.258 108.800 -1.157 0.000 2.600 669 G HA2 0.500 4.452 3.960 -0.013 0.000 0.293 669 G HA3 0.500 4.452 3.960 -0.013 0.000 0.293 669 G C -3.018 171.176 174.900 -1.176 0.000 1.408 669 G CA -1.153 42.817 45.100 -1.883 0.000 0.782 669 G HN -0.421 nan 8.290 nan 0.000 0.482 670 P HA 0.328 nan 4.420 nan 0.000 0.276 670 P C -0.540 176.458 177.300 -0.503 0.000 1.261 670 P CA -0.450 62.156 63.100 -0.824 0.000 0.800 670 P CB 1.261 32.853 31.700 -0.180 0.000 1.066 671 R N 0.289 120.597 120.500 -0.320 0.000 2.539 671 R HA 0.221 4.553 4.340 -0.013 0.000 0.275 671 R C 1.779 177.988 176.300 -0.152 0.000 1.077 671 R CA -0.538 55.439 56.100 -0.205 0.000 1.097 671 R CB 0.140 30.368 30.300 -0.120 0.000 1.018 671 R HN 0.447 nan 8.270 nan 0.000 0.483 672 L N 1.926 123.065 121.223 -0.139 0.000 2.081 672 L HA -0.291 4.041 4.340 -0.013 0.000 0.212 672 L C 1.856 178.680 176.870 -0.077 0.000 1.080 672 L CA 2.043 56.816 54.840 -0.112 0.000 0.754 672 L CB -0.711 41.283 42.059 -0.110 0.000 0.893 672 L HN 0.751 nan 8.230 nan 0.000 0.433 673 N N -0.770 117.891 118.700 -0.065 0.000 2.459 673 N HA -0.185 4.547 4.740 -0.013 0.000 0.181 673 N C 1.023 176.514 175.510 -0.031 0.000 1.046 673 N CA 1.067 54.092 53.050 -0.041 0.000 0.904 673 N CB -0.423 38.045 38.487 -0.031 0.000 0.964 673 N HN 0.384 nan 8.380 nan 0.000 0.444 674 N N -0.721 117.956 118.700 -0.039 0.000 2.295 674 N HA 0.139 4.871 4.740 -0.013 0.000 0.221 674 N C -0.742 174.757 175.510 -0.018 0.000 1.129 674 N CA -0.169 52.867 53.050 -0.023 0.000 0.836 674 N CB 0.320 38.797 38.487 -0.017 0.000 1.040 674 N HN 0.323 nan 8.380 nan 0.000 0.494 675 Q N -0.162 119.623 119.800 -0.025 0.000 2.501 675 Q HA 0.449 4.781 4.340 -0.013 0.000 0.288 675 Q C -1.343 174.653 176.000 -0.008 0.000 1.051 675 Q CA -0.835 54.963 55.803 -0.009 0.000 0.788 675 Q CB 2.993 31.713 28.738 -0.030 0.000 1.469 675 Q HN -0.094 nan 8.270 nan 0.000 0.416 676 V N 1.144 121.064 119.914 0.010 0.000 2.313 676 V HA 0.128 4.240 4.120 -0.013 0.000 0.278 676 V C -0.188 175.909 176.094 0.004 0.000 1.017 676 V CA -0.440 61.863 62.300 0.006 0.000 0.823 676 V CB 0.932 32.764 31.823 0.016 0.000 1.010 676 V HN 1.058 nan 8.190 nan 0.000 0.443 677 C N 5.726 125.018 119.300 -0.013 0.000 4.235 677 C HA -0.148 4.304 4.460 -0.013 0.000 0.301 677 C C 1.420 176.396 174.990 -0.024 0.000 1.409 677 C CA 0.729 59.736 59.018 -0.020 0.000 2.024 677 C CB -2.339 25.396 27.740 -0.009 0.000 1.286 677 C HN 1.170 nan 8.230 nan 0.000 0.746 678 R N -1.710 118.765 120.500 -0.042 0.000 3.301 678 R HA -0.240 4.092 4.340 -0.013 0.000 0.249 678 R C -0.480 175.804 176.300 -0.027 0.000 0.964 678 R CA 1.587 57.644 56.100 -0.072 0.000 0.653 678 R CB -1.727 28.495 30.300 -0.129 0.000 1.043 678 R HN 0.800 nan 8.270 nan 0.000 0.454 679 K N 0.220 120.657 120.400 0.062 0.000 2.426 679 K HA 0.676 4.988 4.320 -0.013 0.000 0.251 679 K C 0.339 177.097 176.600 0.263 0.000 0.941 679 K CA -0.313 56.087 56.287 0.189 0.000 0.808 679 K CB 2.299 34.880 32.500 0.134 0.000 1.265 679 K HN 0.406 nan 8.250 nan 0.000 0.432 680 G N 1.051 110.135 108.800 0.474 0.000 2.756 680 G HA2 -0.201 3.751 3.960 -0.013 0.000 0.678 680 G HA3 -0.201 3.751 3.960 -0.013 0.000 0.678 680 G C -0.673 174.429 174.900 0.336 0.000 1.349 680 G CA -0.980 44.377 45.100 0.430 0.000 0.847 680 G HN 0.397 nan 8.290 nan 0.000 0.548 681 L N 0.135 121.415 121.223 0.095 0.000 2.468 681 L HA 0.382 4.714 4.340 -0.013 0.000 0.254 681 L C 2.238 179.097 176.870 -0.017 0.000 1.171 681 L CA -0.012 54.776 54.840 -0.087 0.000 0.809 681 L CB 0.724 42.584 42.059 -0.331 0.000 1.155 681 L HN 0.896 nan 8.230 nan 0.000 0.473 682 Q N 0.233 120.006 119.800 -0.045 0.000 2.234 682 Q HA -0.117 4.215 4.340 -0.013 0.000 0.206 682 Q C 0.564 176.559 176.000 -0.008 0.000 0.980 682 Q CA 1.219 57.028 55.803 0.010 0.000 0.869 682 Q CB -0.045 28.743 28.738 0.083 0.000 0.912 682 Q HN 0.847 nan 8.270 nan 0.000 0.436 683 T N -2.211 112.330 114.554 -0.022 0.000 2.855 683 T HA -0.018 4.324 4.350 -0.013 0.000 0.322 683 T C 1.033 175.733 174.700 0.001 0.000 1.088 683 T CA 0.206 62.305 62.100 -0.003 0.000 1.104 683 T CB 0.916 69.792 68.868 0.014 0.000 0.996 683 T HN 0.089 nan 8.240 nan 0.000 0.549 684 T N 1.991 116.542 114.554 -0.005 0.000 2.580 684 T HA -0.184 4.158 4.350 -0.013 0.000 0.265 684 T C 2.390 177.074 174.700 -0.026 0.000 1.063 684 T CA 2.461 64.552 62.100 -0.015 0.000 1.170 684 T CB -1.154 67.701 68.868 -0.022 0.000 0.863 684 T HN 1.015 nan 8.240 nan 0.000 0.418 685 T N -0.807 113.707 114.554 -0.067 0.000 2.929 685 T HA 0.135 4.477 4.350 -0.013 0.000 0.271 685 T C 1.834 176.547 174.700 0.022 0.000 1.085 685 T CA 1.430 63.491 62.100 -0.065 0.000 1.125 685 T CB -0.682 68.088 68.868 -0.163 0.000 0.874 685 T HN 0.724 nan 8.240 nan 0.000 0.494 686 G N 0.911 109.736 108.800 0.042 0.000 2.157 686 G HA2 -0.217 3.735 3.960 -0.013 0.000 0.248 686 G HA3 -0.217 3.735 3.960 -0.013 0.000 0.248 686 G C -0.067 174.937 174.900 0.173 0.000 0.979 686 G CA 0.338 45.495 45.100 0.094 0.000 0.650 686 G HN 0.739 nan 8.290 nan 0.000 0.529 687 K N -0.672 119.823 120.400 0.158 0.000 2.352 687 K HA 0.678 4.990 4.320 -0.013 0.000 0.240 687 K C 0.169 176.896 176.600 0.211 0.000 1.017 687 K CA -1.068 55.376 56.287 0.261 0.000 0.851 687 K CB 2.421 35.075 32.500 0.256 0.000 1.261 687 K HN 0.006 nan 8.250 nan 0.000 0.451 688 V N 2.542 122.622 119.914 0.276 0.000 2.450 688 V HA -0.023 4.089 4.120 -0.013 0.000 0.281 688 V C -0.127 176.077 176.094 0.183 0.000 1.019 688 V CA 0.428 62.823 62.300 0.158 0.000 1.062 688 V CB -0.123 31.803 31.823 0.172 0.000 0.979 688 V HN 0.615 nan 8.190 nan 0.000 0.477 689 E N 4.887 125.145 120.200 0.096 0.000 2.028 689 E HA 0.236 4.578 4.350 -0.013 0.000 0.266 689 E C -0.055 176.587 176.600 0.070 0.000 0.962 689 E CA -0.289 56.242 56.400 0.219 0.000 0.784 689 E CB 0.577 30.414 29.700 0.229 0.000 1.114 689 E HN 0.615 nan 8.360 nan 0.000 0.414 690 F N 1.455 121.428 119.950 0.038 0.000 2.408 690 F HA -0.011 4.508 4.527 -0.013 0.000 0.300 690 F C 1.000 176.815 175.800 0.025 0.000 1.090 690 F CA 0.737 58.681 58.000 -0.094 0.000 1.427 690 F CB 0.154 39.039 39.000 -0.193 0.000 1.070 690 F HN 0.339 nan 8.300 nan 0.000 0.549 691 I N 0.383 121.101 120.570 0.247 0.000 2.537 691 I HA 0.304 4.466 4.170 -0.013 0.000 0.276 691 I C -0.097 176.158 176.117 0.230 0.000 1.063 691 I CA -0.885 60.537 61.300 0.203 0.000 1.144 691 I CB 0.826 38.925 38.000 0.165 0.000 1.252 691 I HN -0.187 nan 8.210 nan 0.000 0.480 692 A N 3.900 126.817 122.820 0.161 0.000 2.545 692 A HA 0.169 4.481 4.320 -0.013 0.000 0.253 692 A C 1.594 179.265 177.584 0.144 0.000 1.074 692 A CA 0.430 52.556 52.037 0.149 0.000 0.760 692 A CB -0.012 19.062 19.000 0.124 0.000 1.005 692 A HN 0.854 nan 8.150 nan 0.000 0.506 693 T N 0.932 115.568 114.554 0.137 0.000 2.746 693 T HA -0.224 4.118 4.350 -0.013 0.000 0.267 693 T C 2.026 176.785 174.700 0.097 0.000 1.039 693 T CA 1.822 63.986 62.100 0.106 0.000 1.142 693 T CB -0.817 68.079 68.868 0.046 0.000 0.866 693 T HN 1.096 nan 8.240 nan 0.000 0.444 694 S N 2.744 118.507 115.700 0.104 0.000 2.353 694 S HA -0.037 4.425 4.470 -0.013 0.000 0.222 694 S C 2.148 176.786 174.600 0.063 0.000 1.035 694 S CA 1.216 59.479 58.200 0.105 0.000 1.025 694 S CB -1.149 62.168 63.200 0.196 0.000 0.902 694 S HN 0.505 nan 8.310 nan 0.000 0.440 695 L N 1.348 122.568 121.223 -0.005 0.000 2.131 695 L HA -0.027 4.305 4.340 -0.013 0.000 0.210 695 L C 2.916 179.858 176.870 0.120 0.000 1.092 695 L CA 1.505 56.333 54.840 -0.020 0.000 0.759 695 L CB -0.479 41.515 42.059 -0.108 0.000 0.903 695 L HN 0.396 nan 8.230 nan 0.000 0.435 696 K N 0.573 121.038 120.400 0.108 0.000 2.097 696 K HA -0.152 4.159 4.320 -0.013 0.000 0.205 696 K C 1.719 178.389 176.600 0.117 0.000 1.050 696 K CA 1.403 57.758 56.287 0.113 0.000 0.938 696 K CB 0.007 32.575 32.500 0.112 0.000 0.718 696 K HN 0.423 nan 8.250 nan 0.000 0.442 697 N N -0.323 118.453 118.700 0.126 0.000 2.106 697 N HA -0.162 4.570 4.740 -0.013 0.000 0.188 697 N C 1.663 177.270 175.510 0.163 0.000 1.029 697 N CA 0.966 54.090 53.050 0.123 0.000 0.848 697 N CB -0.175 38.381 38.487 0.115 0.000 1.007 697 N HN 0.056 nan 8.380 nan 0.000 0.423 698 F N 2.706 122.655 119.950 -0.001 0.000 2.065 698 F HA -0.229 4.290 4.527 -0.014 0.000 0.298 698 F C 2.347 178.189 175.800 0.070 0.000 1.112 698 F CA 1.645 59.630 58.000 -0.026 0.000 1.212 698 F CB -0.438 38.494 39.000 -0.114 0.000 0.975 698 F HN 0.135 nan 8.300 nan 0.000 0.476 699 E N -0.471 119.777 120.200 0.079 0.000 2.106 699 E HA -0.224 4.118 4.350 -0.013 0.000 0.192 699 E C 1.852 178.443 176.600 -0.015 0.000 0.984 699 E CA 1.538 57.936 56.400 -0.004 0.000 0.806 699 E CB -0.870 28.870 29.700 0.066 0.000 0.750 699 E HN 0.568 nan 8.360 nan 0.000 0.458 700 E N 0.843 121.058 120.200 0.025 0.000 2.338 700 E HA -0.146 4.196 4.350 -0.013 0.000 0.197 700 E C 1.684 178.281 176.600 -0.005 0.000 1.007 700 E CA 0.627 57.035 56.400 0.015 0.000 0.849 700 E CB -0.022 29.700 29.700 0.037 0.000 0.774 700 E HN 0.390 nan 8.360 nan 0.000 0.506 701 Q N -0.783 119.017 119.800 -0.000 0.000 2.403 701 Q HA 0.083 4.415 4.340 -0.013 0.000 0.203 701 Q C 0.912 176.840 176.000 -0.120 0.000 0.932 701 Q CA 0.391 56.194 55.803 0.000 0.000 0.945 701 Q CB 0.911 29.712 28.738 0.105 0.000 1.045 701 Q HN 0.380 nan 8.270 nan 0.000 0.511 702 G N -0.001 108.699 108.800 -0.167 0.000 2.176 702 G HA2 -0.265 3.687 3.960 -0.013 0.000 0.232 702 G HA3 -0.265 3.687 3.960 -0.013 0.000 0.232 702 G C -0.380 174.262 174.900 -0.430 0.000 0.986 702 G CA -0.509 44.419 45.100 -0.286 0.000 0.643 702 G HN 0.346 nan 8.290 nan 0.000 0.522 703 Y N 1.694 121.677 120.300 -0.528 0.000 2.821 703 Y HA 0.471 5.013 4.550 -0.014 0.000 0.331 703 Y C 0.975 176.703 175.900 -0.286 0.000 1.251 703 Y CA -1.159 56.520 58.100 -0.703 0.000 1.494 703 Y CB 0.204 37.477 38.460 -1.978 0.000 1.493 703 Y HN 0.080 nan 8.280 nan 0.000 0.496 704 I N 2.519 123.127 120.570 0.063 0.000 2.505 704 I HA -0.016 4.146 4.170 -0.013 0.000 0.287 704 I C 0.096 176.376 176.117 0.272 0.000 1.104 704 I CA 0.258 61.638 61.300 0.133 0.000 1.387 704 I CB 0.262 38.302 38.000 0.067 0.000 1.404 704 I HN 0.468 nan 8.210 nan 0.000 0.528 705 D N 5.574 126.148 120.400 0.290 0.000 2.375 705 D HA 0.105 4.737 4.640 -0.013 0.000 0.259 705 D C 0.976 177.404 176.300 0.213 0.000 1.235 705 D CA -0.365 53.818 54.000 0.306 0.000 0.924 705 D CB 0.779 41.878 40.800 0.499 0.000 1.143 705 D HN 0.595 nan 8.370 nan 0.000 0.529 706 E N 1.614 121.911 120.200 0.162 0.000 2.147 706 E HA -0.277 4.064 4.350 -0.013 0.000 0.199 706 E C 0.325 176.932 176.600 0.012 0.000 1.005 706 E CA 1.393 57.839 56.400 0.077 0.000 0.810 706 E CB 0.096 29.832 29.700 0.060 0.000 0.736 706 E HN 0.526 nan 8.360 nan 0.000 0.460 707 H N -0.999 118.142 119.070 0.118 0.000 2.555 707 H HA 0.260 4.808 4.556 -0.013 0.000 0.283 707 H C 0.060 175.482 175.328 0.158 0.000 1.037 707 H CA 0.370 56.510 56.048 0.152 0.000 1.169 707 H CB 0.279 30.164 29.762 0.204 0.000 1.375 707 H HN -0.094 nan 8.280 nan 0.000 0.582 708 R N 1.293 121.920 120.500 0.212 0.000 2.797 708 R HA 0.134 4.466 4.340 -0.013 0.000 0.230 708 R C -3.203 173.189 176.300 0.153 0.000 1.591 708 R CA -1.403 54.811 56.100 0.190 0.000 1.501 708 R CB 0.672 31.105 30.300 0.221 0.000 1.524 708 R HN 0.116 nan 8.270 nan 0.000 0.711 709 P HA 0.065 nan 4.420 nan 0.000 0.274 709 P C 0.621 177.974 177.300 0.089 0.000 1.231 709 P CA -0.019 63.134 63.100 0.088 0.000 0.790 709 P CB 1.529 33.256 31.700 0.045 0.000 0.951 710 S N 2.241 117.991 115.700 0.084 0.000 2.399 710 S HA -0.112 4.350 4.470 -0.013 0.000 0.231 710 S C 1.166 175.826 174.600 0.100 0.000 1.022 710 S CA 0.661 58.911 58.200 0.083 0.000 0.983 710 S CB -0.530 62.725 63.200 0.092 0.000 0.803 710 S HN 0.581 nan 8.310 nan 0.000 0.480 711 M N 2.457 122.114 119.600 0.095 0.000 2.233 711 M HA 0.267 4.739 4.480 -0.013 0.000 0.355 711 M C -0.412 175.988 176.300 0.167 0.000 1.191 711 M CA -0.622 54.758 55.300 0.133 0.000 1.101 711 M CB 0.887 33.539 32.600 0.088 0.000 1.592 711 M HN 0.353 nan 8.290 nan 0.000 0.461 712 H N 4.038 123.205 119.070 0.161 0.000 3.026 712 H HA 0.309 4.857 4.556 -0.013 0.000 0.289 712 H C -0.801 174.825 175.328 0.496 0.000 1.022 712 H CA 0.737 56.930 56.048 0.242 0.000 1.477 712 H CB 0.237 30.058 29.762 0.097 0.000 1.510 712 H HN 0.738 nan 8.280 nan 0.000 0.535 713 T N 1.462 116.053 114.554 0.062 0.000 2.716 713 T HA 0.179 4.521 4.350 -0.013 0.000 0.286 713 T C -0.909 173.962 174.700 0.285 0.000 1.052 713 T CA -1.002 61.047 62.100 -0.085 0.000 1.024 713 T CB 0.507 69.057 68.868 -0.531 0.000 1.349 713 T HN 0.446 nan 8.240 nan 0.000 0.525 714 Y N 1.627 121.963 120.300 0.059 0.000 2.691 714 Y HA 0.543 5.085 4.550 -0.014 0.000 0.338 714 Y C -0.593 175.424 175.900 0.194 0.000 1.148 714 Y CA -1.095 57.131 58.100 0.210 0.000 1.430 714 Y CB -0.321 38.133 38.460 -0.011 0.000 1.303 714 Y HN 0.514 nan 8.280 nan 0.000 0.499 715 V N 8.954 128.845 119.914 -0.039 0.000 2.385 715 V HA 0.240 4.352 4.120 -0.013 0.000 0.269 715 V C -2.021 173.911 176.094 -0.269 0.000 1.043 715 V CA -2.026 60.199 62.300 -0.126 0.000 0.906 715 V CB 0.751 32.563 31.823 -0.018 0.000 0.995 715 V HN 0.653 nan 8.190 nan 0.000 0.467 716 P HA 0.114 nan 4.420 nan 0.000 0.263 716 P C -0.066 177.192 177.300 -0.068 0.000 1.195 716 P CA 0.155 62.966 63.100 -0.482 0.000 0.762 716 P CB 0.461 31.708 31.700 -0.755 0.000 0.799 717 A N 5.085 127.922 122.820 0.028 0.000 2.546 717 A HA -0.011 4.301 4.320 -0.013 0.000 0.243 717 A C 1.268 178.905 177.584 0.089 0.000 1.063 717 A CA -0.369 51.673 52.037 0.009 0.000 0.757 717 A CB -0.312 18.642 19.000 -0.077 0.000 0.991 717 A HN 0.835 nan 8.150 nan 0.000 0.503 718 W N 1.460 122.853 121.300 0.154 0.000 2.699 718 W HA 0.114 4.765 4.660 -0.014 0.000 0.249 718 W C 0.168 176.736 176.519 0.081 0.000 1.280 718 W CA 0.668 58.082 57.345 0.113 0.000 1.345 718 W CB -0.186 29.259 29.460 -0.024 0.000 1.128 718 W HN 0.755 nan 8.180 nan 0.000 0.642 719 E N 2.160 122.316 120.200 -0.073 0.000 3.651 719 E HA 0.184 4.526 4.350 -0.013 0.000 0.220 719 E C -0.600 175.958 176.600 -0.070 0.000 1.222 719 E CA -0.141 56.247 56.400 -0.020 0.000 1.114 719 E CB 0.253 29.863 29.700 -0.150 0.000 1.278 719 E HN 0.058 nan 8.360 nan 0.000 0.412 720 S N 0.467 116.179 115.700 0.020 0.000 2.667 720 S HA 0.289 4.751 4.470 -0.013 0.000 0.292 720 S C 0.901 175.511 174.600 0.016 0.000 1.126 720 S CA -0.745 57.460 58.200 0.008 0.000 0.881 720 S CB 1.685 64.922 63.200 0.063 0.000 1.132 720 S HN 0.285 nan 8.310 nan 0.000 0.492 721 Q N 0.708 120.493 119.800 -0.025 0.000 2.124 721 Q HA -0.109 4.223 4.340 -0.013 0.000 0.202 721 Q C 1.686 177.628 176.000 -0.097 0.000 0.977 721 Q CA 1.829 57.603 55.803 -0.048 0.000 0.850 721 Q CB -0.255 28.449 28.738 -0.058 0.000 0.901 721 Q HN 0.855 nan 8.270 nan 0.000 0.429 722 K N -1.602 118.674 120.400 -0.207 0.000 2.353 722 K HA 0.072 4.384 4.320 -0.013 0.000 0.195 722 K C 0.882 177.224 176.600 -0.431 0.000 1.031 722 K CA 0.340 56.422 56.287 -0.342 0.000 1.079 722 K CB 0.467 32.696 32.500 -0.451 0.000 0.857 722 K HN 0.179 nan 8.250 nan 0.000 0.535 723 H N -0.008 119.095 119.070 0.054 0.000 2.788 723 H HA 0.140 4.688 4.556 -0.013 0.000 0.262 723 H C 0.175 175.562 175.328 0.099 0.000 0.968 723 H CA -0.031 56.067 56.048 0.083 0.000 1.218 723 H CB 0.748 30.573 29.762 0.105 0.000 1.443 723 H HN 0.110 nan 8.280 nan 0.000 0.478 724 S N 2.229 118.041 115.700 0.187 0.000 2.523 724 S HA 0.126 4.588 4.470 -0.013 0.000 0.275 724 S C -1.582 173.085 174.600 0.112 0.000 1.281 724 S CA -1.347 56.956 58.200 0.172 0.000 1.050 724 S CB 1.344 64.651 63.200 0.178 0.000 0.937 724 S HN -0.063 nan 8.310 nan 0.000 0.492 725 P HA -0.052 nan 4.420 nan 0.000 0.219 725 P C 1.213 178.544 177.300 0.051 0.000 1.146 725 P CA 0.415 63.556 63.100 0.068 0.000 0.808 725 P CB 0.130 31.872 31.700 0.069 0.000 0.779 726 L N -0.668 120.608 121.223 0.088 0.000 2.275 726 L HA -0.027 4.305 4.340 -0.013 0.000 0.215 726 L C 2.220 179.130 176.870 0.066 0.000 1.119 726 L CA 1.258 56.162 54.840 0.108 0.000 0.790 726 L CB -1.621 40.557 42.059 0.198 0.000 0.919 726 L HN -0.097 nan 8.230 nan 0.000 0.443 727 A N -1.450 121.401 122.820 0.052 0.000 2.019 727 A HA -0.128 4.184 4.320 -0.013 0.000 0.219 727 A C 2.302 179.867 177.584 -0.030 0.000 1.164 727 A CA 1.595 53.646 52.037 0.022 0.000 0.644 727 A CB -0.669 18.337 19.000 0.010 0.000 0.805 727 A HN 0.231 nan 8.150 nan 0.000 0.449 728 V N -0.279 119.604 119.914 -0.052 0.000 2.358 728 V HA -0.222 3.890 4.120 -0.013 0.000 0.246 728 V C 2.463 178.471 176.094 -0.142 0.000 1.047 728 V CA 2.317 64.572 62.300 -0.075 0.000 1.035 728 V CB -0.503 31.284 31.823 -0.059 0.000 0.658 728 V HN 0.556 nan 8.190 nan 0.000 0.452 729 K N -1.166 119.075 120.400 -0.264 0.000 2.098 729 K HA -0.008 4.304 4.320 -0.013 0.000 0.203 729 K C -0.100 176.116 176.600 -0.641 0.000 1.051 729 K CA 0.757 56.720 56.287 -0.540 0.000 0.957 729 K CB 0.201 32.165 32.500 -0.893 0.000 0.738 729 K HN 0.472 nan 8.250 nan 0.000 0.447 730 Y N 0.629 120.902 120.300 -0.046 0.000 2.805 730 Y HA 0.220 4.761 4.550 -0.015 0.000 0.339 730 Y C -1.973 173.882 175.900 -0.074 0.000 1.012 730 Y CA -2.899 55.142 58.100 -0.097 0.000 1.262 730 Y CB 1.151 39.541 38.460 -0.117 0.000 1.100 730 Y HN 0.070 nan 8.280 nan 0.000 0.559 731 P HA -0.093 nan 4.420 nan 0.000 0.226 731 P C 0.049 177.348 177.300 -0.001 0.000 1.153 731 P CA 0.940 64.041 63.100 0.002 0.000 0.777 731 P CB 0.917 32.609 31.700 -0.014 0.000 0.794 732 L N 0.193 121.416 121.223 -0.001 0.000 2.305 732 L HA 0.471 4.803 4.340 -0.013 0.000 0.281 732 L C 1.067 177.923 176.870 -0.023 0.000 1.085 732 L CA -0.717 54.113 54.840 -0.017 0.000 0.813 732 L CB 1.060 43.102 42.059 -0.028 0.000 1.157 732 L HN -0.100 nan 8.230 nan 0.000 0.436 733 G N 3.879 112.664 108.800 -0.025 0.000 2.322 733 G HA2 0.558 4.510 3.960 -0.013 0.000 0.309 733 G HA3 0.558 4.510 3.960 -0.013 0.000 0.309 733 G C -0.799 174.078 174.900 -0.038 0.000 1.121 733 G CA -0.482 44.598 45.100 -0.033 0.000 0.886 733 G HN 0.557 nan 8.290 nan 0.000 0.447 734 M N 3.727 123.294 119.600 -0.055 0.000 2.311 734 M HA 0.655 5.127 4.480 -0.013 0.000 0.325 734 M C -0.995 175.257 176.300 -0.079 0.000 1.061 734 M CA -1.005 54.254 55.300 -0.068 0.000 0.957 734 M CB 1.773 34.324 32.600 -0.083 0.000 1.646 734 M HN 0.497 nan 8.290 nan 0.000 0.434 735 L N 2.820 123.985 121.223 -0.098 0.000 2.342 735 L HA 0.896 5.228 4.340 -0.013 0.000 0.271 735 L C -0.833 175.901 176.870 -0.228 0.000 1.008 735 L CA -0.564 54.210 54.840 -0.109 0.000 0.818 735 L CB 2.111 44.142 42.059 -0.048 0.000 1.296 735 L HN 0.797 nan 8.230 nan 0.000 0.427 736 S N 0.724 116.324 115.700 -0.166 0.000 2.293 736 S HA 0.549 5.011 4.470 -0.013 0.000 0.154 736 S C -2.684 171.917 174.600 0.002 0.000 1.602 736 S CA -0.982 57.118 58.200 -0.167 0.000 1.260 736 S CB 0.513 63.667 63.200 -0.076 0.000 1.270 736 S HN 0.545 nan 8.310 nan 0.000 0.416 737 P HA 0.195 nan 4.420 nan 0.000 0.288 737 P C -0.155 177.434 177.300 0.482 0.000 1.291 737 P CA -0.388 62.862 63.100 0.251 0.000 0.766 737 P CB 0.240 32.098 31.700 0.263 0.000 1.242 738 H N 0.302 119.471 119.070 0.166 0.000 2.764 738 H HA 0.119 4.667 4.556 -0.014 0.000 0.341 738 H C -1.662 173.561 175.328 -0.176 0.000 1.072 738 H CA -1.818 54.233 56.048 0.005 0.000 1.444 738 H CB -0.203 29.459 29.762 -0.166 0.000 1.458 738 H HN 0.337 nan 8.280 nan 0.000 0.572 739 P HA -0.072 nan 4.420 nan 0.000 0.264 739 P C 0.530 177.490 177.300 -0.566 0.000 1.193 739 P CA -0.046 62.781 63.100 -0.456 0.000 0.763 739 P CB 1.143 32.870 31.700 0.045 0.000 0.810 740 R N 3.903 123.848 120.500 -0.925 0.000 2.075 740 R HA -0.054 4.278 4.340 -0.013 0.000 0.232 740 R C 1.022 176.917 176.300 -0.676 0.000 1.126 740 R CA 1.794 57.445 56.100 -0.748 0.000 0.963 740 R CB -0.985 28.788 30.300 -0.879 0.000 0.858 740 R HN 0.427 nan 8.270 nan 0.000 0.435 741 F N -0.187 119.718 119.950 -0.076 0.000 2.750 741 F HA 0.439 4.958 4.527 -0.014 0.000 0.297 741 F C 0.083 175.903 175.800 0.033 0.000 1.138 741 F CA -0.190 57.785 58.000 -0.041 0.000 1.346 741 F CB 0.537 39.417 39.000 -0.200 0.000 0.965 741 F HN -0.047 nan 8.300 nan 0.000 0.514 742 S N 0.472 116.265 115.700 0.155 0.000 2.567 742 S HA 0.438 4.900 4.470 -0.013 0.000 0.270 742 S C -1.187 173.079 174.600 -0.557 0.000 1.152 742 S CA -0.730 57.425 58.200 -0.076 0.000 0.835 742 S CB 1.267 64.464 63.200 -0.004 0.000 1.115 742 S HN 0.007 nan 8.310 nan 0.000 0.459 743 M N 5.156 124.184 119.600 -0.953 0.000 2.589 743 M HA 0.332 4.803 4.480 -0.013 0.000 0.340 743 M C 0.278 176.316 176.300 -0.437 0.000 1.308 743 M CA 0.770 55.526 55.300 -0.907 0.000 1.332 743 M CB -1.829 30.226 32.600 -0.907 0.000 1.219 743 M HN 0.953 nan 8.290 nan 0.000 0.467 744 H N 0.064 118.952 119.070 -0.305 0.000 1.452 744 H HA -0.262 4.286 4.556 -0.014 0.000 0.090 744 H C 1.244 176.482 175.328 -0.151 0.000 0.648 744 H CA 2.578 58.496 56.048 -0.217 0.000 1.901 744 H CB -1.495 28.138 29.762 -0.215 0.000 2.257 744 H HN 0.593 nan 8.280 nan 0.000 0.961 745 T N 0.323 114.889 114.554 0.020 0.000 3.023 745 T HA 0.114 4.456 4.350 -0.013 0.000 0.266 745 T C 1.432 176.044 174.700 -0.146 0.000 1.093 745 T CA 1.180 63.237 62.100 -0.072 0.000 1.129 745 T CB -0.141 68.675 68.868 -0.087 0.000 0.899 745 T HN 0.288 nan 8.240 nan 0.000 0.491 746 M N 2.199 121.722 119.600 -0.130 0.000 3.042 746 M HA 0.440 4.912 4.480 -0.013 0.000 0.283 746 M C 1.297 177.482 176.300 -0.191 0.000 1.473 746 M CA 0.275 55.462 55.300 -0.188 0.000 1.583 746 M CB -0.049 32.545 32.600 -0.010 0.000 1.221 746 M HN 0.597 nan 8.290 nan 0.000 0.518 747 G N 0.874 109.521 108.800 -0.255 0.000 4.205 747 G HA2 -0.141 3.811 3.960 -0.013 0.000 0.200 747 G HA3 -0.141 3.811 3.960 -0.013 0.000 0.200 747 G C -0.311 174.490 174.900 -0.164 0.000 1.190 747 G CA -0.597 44.407 45.100 -0.161 0.000 0.861 747 G HN 0.533 nan 8.290 nan 0.000 0.326 748 D N 0.843 121.209 120.400 -0.056 0.000 2.357 748 D HA 0.488 5.120 4.640 -0.013 0.000 0.242 748 D C 1.316 177.571 176.300 -0.076 0.000 1.153 748 D CA 2.068 56.133 54.000 0.108 0.000 0.918 748 D CB 0.598 41.605 40.800 0.345 0.000 1.181 748 D HN 1.399 nan 8.370 nan 0.000 0.435 749 G N 1.850 110.626 108.800 -0.041 0.000 2.575 749 G HA2 -0.356 3.596 3.960 -0.013 0.000 0.267 749 G HA3 -0.356 3.596 3.960 -0.013 0.000 0.267 749 G C 0.144 174.912 174.900 -0.220 0.000 1.264 749 G CA 0.377 45.396 45.100 -0.136 0.000 0.935 749 G HN 0.907 nan 8.290 nan 0.000 0.568 750 K N -1.163 119.109 120.400 -0.213 0.000 3.193 750 K HA -0.325 3.987 4.320 -0.013 0.000 0.294 750 K C 0.738 177.250 176.600 -0.148 0.000 1.185 750 K CA 1.368 57.522 56.287 -0.222 0.000 0.866 750 K CB -1.461 30.712 32.500 -0.545 0.000 1.227 750 K HN 1.904 nan 8.250 nan 0.000 0.467 751 N N -0.191 118.430 118.700 -0.132 0.000 2.708 751 N HA -0.208 4.524 4.740 -0.013 0.000 0.249 751 N C -0.129 175.303 175.510 -0.130 0.000 1.097 751 N CA 1.025 54.010 53.050 -0.109 0.000 0.710 751 N CB -0.585 37.883 38.487 -0.032 0.000 1.032 751 N HN 0.602 nan 8.380 nan 0.000 0.551 752 S N -1.450 114.128 115.700 -0.203 0.000 2.634 752 S HA 0.260 4.722 4.470 -0.013 0.000 0.261 752 S C 1.205 175.748 174.600 -0.095 0.000 1.271 752 S CA -0.315 57.733 58.200 -0.252 0.000 0.985 752 S CB 0.406 63.430 63.200 -0.293 0.000 0.968 752 S HN 0.182 nan 8.310 nan 0.000 0.568 753 Y N -0.103 120.196 120.300 -0.002 0.000 2.373 753 Y HA 0.051 4.593 4.550 -0.014 0.000 0.293 753 Y C 2.375 178.281 175.900 0.010 0.000 1.129 753 Y CA 0.348 58.520 58.100 0.119 0.000 1.226 753 Y CB -1.231 37.279 38.460 0.082 0.000 1.000 753 Y HN 0.454 nan 8.280 nan 0.000 0.549 754 M N 0.310 119.924 119.600 0.024 0.000 2.195 754 M HA -0.222 4.250 4.480 -0.013 0.000 0.260 754 M C 1.550 177.714 176.300 -0.228 0.000 1.066 754 M CA 1.224 56.430 55.300 -0.158 0.000 1.089 754 M CB -0.787 31.659 32.600 -0.257 0.000 1.377 754 M HN 0.180 nan 8.290 nan 0.000 0.411 755 N N -0.955 117.619 118.700 -0.210 0.000 2.443 755 N HA -0.148 4.584 4.740 -0.013 0.000 0.184 755 N C 1.000 176.303 175.510 -0.344 0.000 1.037 755 N CA 1.174 54.083 53.050 -0.236 0.000 0.896 755 N CB -0.226 38.013 38.487 -0.414 0.000 0.959 755 N HN 0.536 nan 8.380 nan 0.000 0.442 756 Y N 0.493 120.777 120.300 -0.026 0.000 2.466 756 Y HA 0.305 4.847 4.550 -0.013 0.000 0.272 756 Y C 0.889 176.724 175.900 -0.109 0.000 1.169 756 Y CA -0.447 57.622 58.100 -0.052 0.000 1.285 756 Y CB 0.266 38.699 38.460 -0.045 0.000 1.078 756 Y HN -0.117 nan 8.280 nan 0.000 0.523 757 I N 1.484 121.999 120.570 -0.091 0.000 2.517 757 I HA -0.080 4.082 4.170 -0.013 0.000 0.285 757 I C 1.202 177.192 176.117 -0.212 0.000 1.106 757 I CA 0.225 61.364 61.300 -0.268 0.000 1.402 757 I CB 1.127 38.718 38.000 -0.680 0.000 1.399 757 I HN 0.239 nan 8.210 nan 0.000 0.535 758 K N 3.308 123.615 120.400 -0.154 0.000 2.052 758 K HA -0.253 4.059 4.320 -0.013 0.000 0.215 758 K C 1.019 177.575 176.600 -0.072 0.000 1.053 758 K CA 1.876 58.113 56.287 -0.084 0.000 0.934 758 K CB -0.093 32.374 32.500 -0.055 0.000 0.717 758 K HN 0.576 nan 8.250 nan 0.000 0.450 759 D N -0.877 119.472 120.400 -0.086 0.000 2.352 759 D HA -0.023 4.609 4.640 -0.013 0.000 0.236 759 D C 0.897 177.267 176.300 0.115 0.000 1.148 759 D CA 0.289 54.324 54.000 0.058 0.000 0.844 759 D CB 0.211 41.147 40.800 0.227 0.000 0.933 759 D HN 0.252 nan 8.370 nan 0.000 0.507 760 H N -0.621 118.343 119.070 -0.176 0.000 2.317 760 H HA 0.435 4.983 4.556 -0.013 0.000 0.291 760 H C -0.017 175.165 175.328 -0.243 0.000 0.999 760 H CA 0.571 56.513 56.048 -0.176 0.000 1.336 760 H CB 0.626 30.236 29.762 -0.252 0.000 1.485 760 H HN -0.186 nan 8.280 nan 0.000 0.597 761 R N 0.146 120.534 120.500 -0.186 0.000 2.725 761 R HA 0.528 4.860 4.340 -0.013 0.000 0.277 761 R C -1.665 174.607 176.300 -0.047 0.000 0.987 761 R CA -0.983 55.022 56.100 -0.157 0.000 0.901 761 R CB 3.179 33.413 30.300 -0.111 0.000 1.207 761 R HN 0.005 nan 8.270 nan 0.000 0.463 762 V N 1.871 121.796 119.914 0.018 0.000 2.384 762 V HA 0.234 4.346 4.120 -0.013 0.000 0.287 762 V C -0.047 176.128 176.094 0.136 0.000 1.020 762 V CA -0.713 61.626 62.300 0.065 0.000 0.850 762 V CB 1.504 33.369 31.823 0.071 0.000 0.987 762 V HN 0.713 nan 8.190 nan 0.000 0.436 763 E N 3.737 124.002 120.200 0.108 0.000 2.289 763 E HA 0.507 4.849 4.350 -0.013 0.000 0.278 763 E C -1.441 175.277 176.600 0.197 0.000 1.032 763 E CA -0.247 56.235 56.400 0.137 0.000 0.854 763 E CB 1.400 31.155 29.700 0.091 0.000 1.046 763 E HN 0.495 nan 8.360 nan 0.000 0.409 764 V N 5.372 125.469 119.914 0.305 0.000 2.567 764 V HA 0.111 4.223 4.120 -0.013 0.000 0.298 764 V C -0.881 175.406 176.094 0.321 0.000 1.047 764 V CA -0.798 61.680 62.300 0.297 0.000 0.880 764 V CB 1.736 33.748 31.823 0.315 0.000 1.009 764 V HN 0.936 nan 8.190 nan 0.000 0.429 765 D N 4.340 124.864 120.400 0.207 0.000 2.697 765 D HA -0.195 4.437 4.640 -0.013 0.000 0.238 765 D C 1.300 177.714 176.300 0.189 0.000 1.152 765 D CA 1.592 55.700 54.000 0.180 0.000 0.666 765 D CB -0.924 39.988 40.800 0.186 0.000 1.037 765 D HN 1.467 nan 8.370 nan 0.000 0.423 766 G N -0.503 108.394 108.800 0.161 0.000 2.234 766 G HA2 -0.379 3.573 3.960 -0.013 0.000 0.260 766 G HA3 -0.379 3.573 3.960 -0.013 0.000 0.260 766 G C 0.006 174.995 174.900 0.149 0.000 0.987 766 G CA 0.608 45.791 45.100 0.138 0.000 0.625 766 G HN 0.561 nan 8.290 nan 0.000 0.532 767 Y N 1.618 121.926 120.300 0.014 0.000 2.364 767 Y HA 0.600 5.143 4.550 -0.011 0.000 0.340 767 Y C 0.211 175.988 175.900 -0.206 0.000 0.975 767 Y CA -1.066 56.937 58.100 -0.162 0.000 1.089 767 Y CB 1.164 39.420 38.460 -0.341 0.000 1.192 767 Y HN 0.039 nan 8.280 nan 0.000 0.454 768 K N 6.668 126.755 120.400 -0.522 0.000 2.273 768 K HA 0.185 4.497 4.320 -0.013 0.000 0.287 768 K C -1.498 174.930 176.600 -0.286 0.000 1.089 768 K CA -0.240 55.877 56.287 -0.283 0.000 0.909 768 K CB 0.483 32.814 32.500 -0.282 0.000 1.123 768 K HN 0.536 nan 8.250 nan 0.000 0.473 769 Y N 1.340 121.698 120.300 0.096 0.000 2.320 769 Y HA 0.101 4.643 4.550 -0.013 0.000 0.324 769 Y C 0.672 176.651 175.900 0.132 0.000 1.190 769 Y CA -0.744 57.463 58.100 0.178 0.000 1.215 769 Y CB 0.686 39.255 38.460 0.182 0.000 1.221 769 Y HN 0.551 nan 8.280 nan 0.000 0.486 770 W N 4.331 125.703 121.300 0.120 0.000 2.137 770 W HA 0.292 4.943 4.660 -0.014 0.000 0.344 770 W C -0.992 175.549 176.519 0.037 0.000 1.286 770 W CA -0.398 56.951 57.345 0.007 0.000 1.240 770 W CB 0.475 29.934 29.460 -0.002 0.000 1.141 770 W HN 0.418 nan 8.180 nan 0.000 0.579 771 I N 5.878 126.202 120.570 -0.410 0.000 2.437 771 I HA 0.308 4.470 4.170 -0.013 0.000 0.298 771 I C 0.212 176.247 176.117 -0.137 0.000 0.984 771 I CA -0.732 60.428 61.300 -0.233 0.000 1.214 771 I CB 1.666 39.504 38.000 -0.269 0.000 1.365 771 I HN 0.259 nan 8.210 nan 0.000 0.469 772 M N 6.071 125.647 119.600 -0.039 0.000 2.263 772 M HA 0.487 4.959 4.480 -0.013 0.000 0.295 772 M C -1.288 174.989 176.300 -0.039 0.000 1.028 772 M CA -0.507 54.783 55.300 -0.016 0.000 0.921 772 M CB 1.626 34.239 32.600 0.020 0.000 1.601 772 M HN 0.517 nan 8.290 nan 0.000 0.440 773 R N 3.056 123.517 120.500 -0.064 0.000 2.357 773 R HA 0.702 5.034 4.340 -0.013 0.000 0.296 773 R C -1.213 175.064 176.300 -0.038 0.000 1.052 773 R CA -0.657 55.395 56.100 -0.080 0.000 0.988 773 R CB 1.498 31.682 30.300 -0.194 0.000 1.025 773 R HN 0.522 nan 8.270 nan 0.000 0.469 774 V N 2.591 122.494 119.914 -0.018 0.000 2.760 774 V HA 0.174 4.285 4.120 -0.013 0.000 0.309 774 V C -0.182 175.920 176.094 0.013 0.000 1.077 774 V CA -1.186 61.115 62.300 0.001 0.000 0.910 774 V CB 1.905 33.731 31.823 0.005 0.000 1.008 774 V HN 0.755 nan 8.190 nan 0.000 0.424 775 N N 2.349 121.064 118.700 0.025 0.000 2.492 775 N HA -0.019 4.713 4.740 -0.013 0.000 0.262 775 N C 1.581 177.106 175.510 0.025 0.000 1.202 775 N CA 0.805 53.876 53.050 0.035 0.000 0.926 775 N CB 1.679 40.191 38.487 0.041 0.000 1.078 775 N HN 0.905 nan 8.380 nan 0.000 0.454 776 S N 4.765 120.480 115.700 0.026 0.000 2.389 776 S HA -0.232 4.230 4.470 -0.013 0.000 0.231 776 S C 2.001 176.611 174.600 0.017 0.000 1.052 776 S CA 1.187 59.399 58.200 0.020 0.000 1.053 776 S CB -0.528 62.684 63.200 0.021 0.000 0.886 776 S HN 0.686 nan 8.310 nan 0.000 0.456 777 I N 2.310 122.890 120.570 0.017 0.000 2.226 777 I HA -0.157 4.005 4.170 -0.013 0.000 0.245 777 I C 2.118 178.241 176.117 0.011 0.000 1.100 777 I CA 1.674 62.981 61.300 0.012 0.000 1.374 777 I CB -0.531 37.474 38.000 0.008 0.000 1.057 777 I HN 0.310 nan 8.210 nan 0.000 0.413 778 D N 1.057 121.464 120.400 0.012 0.000 2.224 778 D HA -0.066 4.566 4.640 -0.013 0.000 0.205 778 D C 2.209 178.519 176.300 0.017 0.000 0.965 778 D CA 1.270 55.277 54.000 0.012 0.000 0.852 778 D CB 0.048 40.854 40.800 0.010 0.000 0.947 778 D HN 0.339 nan 8.370 nan 0.000 0.494 779 A N 1.434 124.264 122.820 0.017 0.000 1.854 779 A HA -0.171 4.141 4.320 -0.013 0.000 0.214 779 A C 2.144 179.740 177.584 0.021 0.000 1.192 779 A CA 1.229 53.278 52.037 0.020 0.000 0.611 779 A CB -0.439 18.572 19.000 0.018 0.000 0.832 779 A HN 0.023 nan 8.150 nan 0.000 0.442 780 E N 0.700 120.910 120.200 0.017 0.000 2.065 780 E HA -0.242 4.100 4.350 -0.013 0.000 0.201 780 E C 2.139 178.749 176.600 0.017 0.000 1.016 780 E CA 1.751 58.161 56.400 0.016 0.000 0.818 780 E CB -0.518 29.189 29.700 0.013 0.000 0.749 780 E HN 0.443 nan 8.360 nan 0.000 0.453 781 A N 0.773 123.603 122.820 0.016 0.000 2.076 781 A HA -0.147 4.165 4.320 -0.013 0.000 0.220 781 A C 2.008 179.606 177.584 0.023 0.000 1.160 781 A CA 1.456 53.503 52.037 0.017 0.000 0.653 781 A CB -0.337 18.671 19.000 0.013 0.000 0.801 781 A HN 0.214 nan 8.150 nan 0.000 0.455 782 R N -1.690 118.827 120.500 0.028 0.000 2.509 782 R HA 0.285 4.617 4.340 -0.013 0.000 0.300 782 R C 0.968 177.290 176.300 0.038 0.000 0.985 782 R CA 0.364 56.487 56.100 0.038 0.000 1.092 782 R CB 0.159 30.487 30.300 0.046 0.000 1.237 782 R HN 0.535 nan 8.270 nan 0.000 0.546 783 G N 1.989 110.807 108.800 0.029 0.000 2.283 783 G HA2 -0.284 3.667 3.960 -0.013 0.000 0.280 783 G HA3 -0.284 3.667 3.960 -0.013 0.000 0.280 783 G C 0.066 174.984 174.900 0.030 0.000 1.029 783 G CA 0.223 45.339 45.100 0.027 0.000 0.840 783 G HN 0.304 nan 8.290 nan 0.000 0.505 784 I N 0.016 120.604 120.570 0.030 0.000 2.321 784 I HA 0.356 4.518 4.170 -0.013 0.000 0.291 784 I C 0.585 176.716 176.117 0.024 0.000 0.998 784 I CA -0.489 60.830 61.300 0.031 0.000 1.227 784 I CB 1.289 39.310 38.000 0.035 0.000 1.368 784 I HN -0.005 nan 8.210 nan 0.000 0.466 785 K N 4.488 124.901 120.400 0.023 0.000 2.185 785 K HA 0.319 4.631 4.320 -0.013 0.000 0.240 785 K C -0.197 176.414 176.600 0.018 0.000 0.983 785 K CA -0.916 55.383 56.287 0.019 0.000 0.873 785 K CB 1.390 33.900 32.500 0.017 0.000 1.118 785 K HN 0.504 nan 8.250 nan 0.000 0.441 786 N N 0.274 118.983 118.700 0.015 0.000 2.411 786 N HA -0.073 4.659 4.740 -0.013 0.000 0.261 786 N C 0.613 176.133 175.510 0.017 0.000 1.248 786 N CA 1.074 54.132 53.050 0.013 0.000 0.885 786 N CB 0.242 38.736 38.487 0.011 0.000 1.062 786 N HN 0.805 nan 8.380 nan 0.000 0.471 787 G N 2.416 111.227 108.800 0.017 0.000 2.234 787 G HA2 -0.229 3.723 3.960 -0.013 0.000 0.235 787 G HA3 -0.229 3.723 3.960 -0.013 0.000 0.235 787 G C -0.213 174.700 174.900 0.022 0.000 0.997 787 G CA -0.201 44.914 45.100 0.024 0.000 0.623 787 G HN 0.619 nan 8.290 nan 0.000 0.514 788 D N 0.769 121.180 120.400 0.019 0.000 2.399 788 D HA 0.408 5.040 4.640 -0.013 0.000 0.241 788 D C 1.104 177.406 176.300 0.003 0.000 1.133 788 D CA 0.049 54.061 54.000 0.020 0.000 0.890 788 D CB 0.629 41.447 40.800 0.030 0.000 1.201 788 D HN 0.305 nan 8.370 nan 0.000 0.432 789 L N 3.130 124.354 121.223 0.001 0.000 2.313 789 L HA 0.326 4.658 4.340 -0.013 0.000 0.282 789 L C 0.549 177.461 176.870 0.070 0.000 1.092 789 L CA -0.451 54.363 54.840 -0.043 0.000 0.831 789 L CB 0.025 42.058 42.059 -0.044 0.000 1.159 789 L HN 0.244 nan 8.230 nan 0.000 0.442 790 I N 1.083 121.666 120.570 0.022 0.000 2.863 790 I HA 0.608 4.770 4.170 -0.013 0.000 0.311 790 I C -0.364 175.770 176.117 0.029 0.000 1.026 790 I CA -1.018 60.326 61.300 0.073 0.000 1.077 790 I CB 2.051 40.082 38.000 0.051 0.000 1.262 790 I HN 0.600 nan 8.210 nan 0.000 0.461 791 R N 3.304 123.857 120.500 0.088 0.000 2.337 791 R HA 0.705 5.037 4.340 -0.013 0.000 0.319 791 R C -1.168 175.203 176.300 0.119 0.000 0.954 791 R CA -0.465 55.653 56.100 0.031 0.000 0.840 791 R CB 1.489 31.835 30.300 0.076 0.000 1.164 791 R HN 0.955 nan 8.270 nan 0.000 0.472 792 A N 4.592 127.439 122.820 0.045 0.000 2.309 792 A HA 0.542 4.854 4.320 -0.013 0.000 0.298 792 A C -1.252 176.370 177.584 0.062 0.000 1.165 792 A CA -0.436 51.617 52.037 0.026 0.000 0.821 792 A CB 0.336 19.314 19.000 -0.036 0.000 1.102 792 A HN 0.820 nan 8.150 nan 0.000 0.500 793 Y N 0.543 120.748 120.300 -0.157 0.000 2.713 793 Y HA 0.702 5.247 4.550 -0.009 0.000 0.335 793 Y C -0.703 174.963 175.900 -0.390 0.000 1.222 793 Y CA -0.953 57.014 58.100 -0.221 0.000 1.061 793 Y CB 0.990 39.355 38.460 -0.158 0.000 1.314 793 Y HN 0.840 nan 8.280 nan 0.000 0.453 794 N N -1.656 116.810 118.700 -0.389 0.000 3.575 794 N HA 0.223 4.955 4.740 -0.013 0.000 0.343 794 N C -0.750 174.638 175.510 -0.204 0.000 1.574 794 N CA -0.261 52.181 53.050 -1.013 0.000 0.832 794 N CB 0.075 37.935 38.487 -1.045 0.000 2.151 794 N HN 0.508 nan 8.380 nan 0.000 0.552 795 D N -0.488 119.869 120.400 -0.071 0.000 2.264 795 D HA -0.003 4.629 4.640 -0.013 0.000 0.208 795 D C 1.107 177.498 176.300 0.152 0.000 0.966 795 D CA 0.872 54.985 54.000 0.188 0.000 0.864 795 D CB -0.055 40.869 40.800 0.206 0.000 0.933 795 D HN 0.430 nan 8.370 nan 0.000 0.499 796 R N -0.002 120.486 120.500 -0.020 0.000 2.240 796 R HA 0.309 4.641 4.340 -0.013 0.000 0.203 796 R C 1.219 177.318 176.300 -0.336 0.000 1.011 796 R CA 0.585 56.632 56.100 -0.089 0.000 1.007 796 R CB 0.488 30.725 30.300 -0.105 0.000 0.911 796 R HN 0.116 nan 8.270 nan 0.000 0.468 797 G N -1.275 107.161 108.800 -0.606 0.000 2.343 797 G HA2 0.153 4.105 3.960 -0.013 0.000 0.289 797 G HA3 0.153 4.105 3.960 -0.013 0.000 0.289 797 G C -1.425 173.037 174.900 -0.730 0.000 1.295 797 G CA -0.806 43.474 45.100 -1.367 0.000 0.869 797 G HN -0.028 nan 8.290 nan 0.000 0.522 798 S N -1.340 114.043 115.700 -0.530 0.000 2.547 798 S HA 0.774 5.236 4.470 -0.013 0.000 0.281 798 S C -0.716 173.795 174.600 -0.147 0.000 1.118 798 S CA -0.530 57.564 58.200 -0.177 0.000 0.947 798 S CB 1.946 65.093 63.200 -0.088 0.000 1.053 798 S HN 1.113 nan 8.310 nan 0.000 0.482 799 V N 3.439 123.277 119.914 -0.127 0.000 2.638 799 V HA 0.532 4.643 4.120 -0.013 0.000 0.306 799 V C -1.122 174.872 176.094 -0.166 0.000 1.052 799 V CA -0.732 61.493 62.300 -0.126 0.000 0.885 799 V CB 1.729 33.497 31.823 -0.092 0.000 0.999 799 V HN 0.727 nan 8.190 nan 0.000 0.424 800 I N 5.596 126.023 120.570 -0.238 0.000 2.331 800 I HA 0.561 4.723 4.170 -0.013 0.000 0.292 800 I C -0.123 175.931 176.117 -0.105 0.000 0.998 800 I CA 0.104 61.187 61.300 -0.362 0.000 1.267 800 I CB 1.000 38.523 38.000 -0.795 0.000 1.386 800 I HN 0.424 nan 8.210 nan 0.000 0.476 801 L N 4.790 125.963 121.223 -0.084 0.000 2.327 801 L HA 0.853 5.185 4.340 -0.013 0.000 0.258 801 L C -0.211 176.645 176.870 -0.024 0.000 1.024 801 L CA -1.097 53.772 54.840 0.047 0.000 0.825 801 L CB 1.795 43.911 42.059 0.095 0.000 1.386 801 L HN 0.556 nan 8.230 nan 0.000 0.417 802 A N 1.041 123.890 122.820 0.048 0.000 2.276 802 A HA 0.773 5.085 4.320 -0.013 0.000 0.300 802 A C 0.022 177.612 177.584 0.010 0.000 1.235 802 A CA -0.338 51.709 52.037 0.016 0.000 0.867 802 A CB 0.642 19.690 19.000 0.080 0.000 1.137 802 A HN 0.714 nan 8.150 nan 0.000 0.527 803 A N 2.431 125.253 122.820 0.003 0.000 2.388 803 A HA 0.542 4.854 4.320 -0.013 0.000 0.257 803 A C 0.189 177.773 177.584 -0.001 0.000 1.095 803 A CA -0.177 51.862 52.037 0.003 0.000 0.791 803 A CB 0.286 19.292 19.000 0.011 0.000 1.029 803 A HN 0.868 nan 8.150 nan 0.000 0.489 804 Q N 2.445 122.238 119.800 -0.011 0.000 2.337 804 Q HA 0.479 4.811 4.340 -0.013 0.000 0.264 804 Q C -1.695 174.298 176.000 -0.012 0.000 1.007 804 Q CA -0.480 55.315 55.803 -0.014 0.000 0.727 804 Q CB 1.515 30.236 28.738 -0.028 0.000 1.256 804 Q HN 0.546 nan 8.270 nan 0.000 0.467 805 V N 3.676 123.589 119.914 -0.001 0.000 2.455 805 V HA 0.320 4.432 4.120 -0.013 0.000 0.273 805 V C 0.391 176.487 176.094 0.004 0.000 1.045 805 V CA 0.304 62.606 62.300 0.004 0.000 0.976 805 V CB 1.071 32.899 31.823 0.009 0.000 0.993 805 V HN 0.820 nan 8.190 nan 0.000 0.475 806 T N 2.899 117.458 114.554 0.008 0.000 2.804 806 T HA 0.429 4.771 4.350 -0.013 0.000 0.290 806 T C 0.228 174.948 174.700 0.035 0.000 1.099 806 T CA -0.490 61.617 62.100 0.011 0.000 1.011 806 T CB 2.137 71.005 68.868 0.001 0.000 1.291 806 T HN 0.614 nan 8.240 nan 0.000 0.523 807 E N 0.296 120.521 120.200 0.042 0.000 2.511 807 E HA 0.185 4.527 4.350 -0.013 0.000 0.209 807 E C 1.148 177.846 176.600 0.164 0.000 0.986 807 E CA 0.144 56.596 56.400 0.088 0.000 0.974 807 E CB 0.015 29.759 29.700 0.073 0.000 1.030 807 E HN 0.606 nan 8.360 nan 0.000 0.490 808 C N 1.651 120.998 119.300 0.080 0.000 2.428 808 C HA 0.258 4.710 4.460 -0.013 0.000 0.347 808 C C 0.780 175.979 174.990 0.347 0.000 1.345 808 C CA 0.057 59.081 59.018 0.009 0.000 1.586 808 C CB -1.940 25.662 27.740 -0.231 0.000 1.638 808 C HN 0.128 nan 8.230 nan 0.000 0.597 809 L N -0.102 121.365 121.223 0.407 0.000 2.472 809 L HA 0.345 4.677 4.340 -0.013 0.000 0.260 809 L C -0.336 176.655 176.870 0.202 0.000 0.963 809 L CA -0.397 54.644 54.840 0.335 0.000 0.829 809 L CB 1.555 43.724 42.059 0.184 0.000 1.348 809 L HN 0.093 nan 8.230 nan 0.000 0.408 810 Q N 2.970 122.831 119.800 0.102 0.000 2.314 810 Q HA 0.297 4.628 4.340 -0.013 0.000 0.258 810 Q C -2.322 173.685 176.000 0.013 0.000 0.954 810 Q CA -1.459 54.344 55.803 -0.000 0.000 0.890 810 Q CB 1.278 29.973 28.738 -0.072 0.000 1.210 810 Q HN 0.219 nan 8.270 nan 0.000 0.410 811 P HA -0.049 nan 4.420 nan 0.000 0.261 811 P C 0.039 177.332 177.300 -0.011 0.000 1.173 811 P CA 1.576 64.675 63.100 -0.001 0.000 0.760 811 P CB 0.377 32.070 31.700 -0.011 0.000 0.783 812 G N 1.504 110.301 108.800 -0.005 0.000 2.179 812 G HA2 -0.167 3.785 3.960 -0.013 0.000 0.220 812 G HA3 -0.167 3.785 3.960 -0.013 0.000 0.220 812 G C 0.104 174.999 174.900 -0.008 0.000 0.990 812 G CA -0.124 44.969 45.100 -0.012 0.000 0.646 812 G HN 0.596 nan 8.290 nan 0.000 0.517 813 T N 0.971 115.528 114.554 0.006 0.000 2.807 813 T HA 0.654 4.996 4.350 -0.013 0.000 0.279 813 T C 0.090 174.804 174.700 0.023 0.000 0.993 813 T CA 0.127 62.236 62.100 0.016 0.000 0.970 813 T CB 2.424 71.315 68.868 0.038 0.000 0.950 813 T HN 1.322 nan 8.240 nan 0.000 0.441 814 V N 0.825 120.743 119.914 0.006 0.000 2.815 814 V HA 0.712 4.824 4.120 -0.013 0.000 0.314 814 V C -0.743 175.350 176.094 -0.002 0.000 1.064 814 V CA -0.870 61.429 62.300 -0.001 0.000 0.952 814 V CB 1.989 33.800 31.823 -0.021 0.000 1.020 814 V HN 0.942 nan 8.190 nan 0.000 0.439 815 H N 2.183 121.156 119.070 -0.163 0.000 2.667 815 H HA 0.746 5.294 4.556 -0.014 0.000 0.353 815 H C -1.481 173.678 175.328 -0.283 0.000 1.072 815 H CA -0.080 55.808 56.048 -0.268 0.000 1.214 815 H CB 2.110 31.577 29.762 -0.492 0.000 1.600 815 H HN 0.935 nan 8.280 nan 0.000 0.527 816 S N 5.297 120.724 115.700 -0.455 0.000 2.652 816 S HA 0.271 4.733 4.470 -0.013 0.000 0.273 816 S C -1.336 173.187 174.600 -0.129 0.000 1.172 816 S CA -0.532 57.568 58.200 -0.167 0.000 1.009 816 S CB 0.161 63.391 63.200 0.049 0.000 1.094 816 S HN 0.529 nan 8.310 nan 0.000 0.471 817 Y N 2.826 123.216 120.300 0.149 0.000 2.683 817 Y HA 0.114 4.656 4.550 -0.013 0.000 0.340 817 Y C 1.356 177.510 175.900 0.424 0.000 1.245 817 Y CA 0.322 58.591 58.100 0.282 0.000 1.485 817 Y CB 0.519 39.196 38.460 0.361 0.000 1.328 817 Y HN 0.783 nan 8.280 nan 0.000 0.603 818 E N -0.965 119.476 120.200 0.403 0.000 2.961 818 E HA 0.463 4.805 4.350 -0.013 0.000 0.254 818 E C 0.075 176.740 176.600 0.108 0.000 1.192 818 E CA -0.234 56.252 56.400 0.144 0.000 1.069 818 E CB 0.604 30.344 29.700 0.068 0.000 1.338 818 E HN 0.491 nan 8.360 nan 0.000 0.596 819 S N -2.419 113.255 115.700 -0.044 0.000 3.228 819 S HA -0.252 4.210 4.470 -0.013 0.000 0.282 819 S C 0.334 174.828 174.600 -0.178 0.000 1.286 819 S CA 0.578 58.746 58.200 -0.052 0.000 1.066 819 S CB -2.652 60.617 63.200 0.116 0.000 1.277 819 S HN 0.806 nan 8.310 nan 0.000 0.661 820 C N 2.169 121.187 119.300 -0.469 0.000 2.563 820 C HA 0.433 4.885 4.460 -0.013 0.000 0.411 820 C C 1.884 176.661 174.990 -0.356 0.000 1.386 820 C CA 0.468 59.033 59.018 -0.754 0.000 1.703 820 C CB -0.204 26.850 27.740 -1.142 0.000 2.596 820 C HN 0.779 nan 8.230 nan 0.000 0.605 821 A N 4.645 127.319 122.820 -0.243 0.000 2.147 821 A HA 0.314 4.626 4.320 -0.013 0.000 0.211 821 A C 0.613 178.112 177.584 -0.141 0.000 1.160 821 A CA 0.482 52.418 52.037 -0.168 0.000 0.781 821 A CB -0.063 18.843 19.000 -0.157 0.000 0.842 821 A HN 0.848 nan 8.150 nan 0.000 0.475 822 V N 0.360 120.190 119.914 -0.141 0.000 2.370 822 V HA 0.277 4.389 4.120 -0.013 0.000 0.279 822 V C -0.776 175.311 176.094 -0.012 0.000 1.029 822 V CA -0.554 61.697 62.300 -0.082 0.000 0.870 822 V CB 0.704 32.480 31.823 -0.077 0.000 0.984 822 V HN 0.365 nan 8.190 nan 0.000 0.451 823 Y N 4.316 124.542 120.300 -0.122 0.000 2.417 823 Y HA 0.619 5.161 4.550 -0.014 0.000 0.336 823 Y C -0.420 175.440 175.900 -0.067 0.000 0.961 823 Y CA -1.486 56.561 58.100 -0.088 0.000 1.215 823 Y CB 1.325 39.752 38.460 -0.055 0.000 1.120 823 Y HN 0.771 nan 8.280 nan 0.000 0.499 824 D N 8.640 128.749 120.400 -0.484 0.000 2.405 824 D HA 0.377 5.009 4.640 -0.013 0.000 0.264 824 D C -3.168 172.873 176.300 -0.431 0.000 1.240 824 D CA -2.100 51.656 54.000 -0.406 0.000 0.893 824 D CB 1.361 42.083 40.800 -0.130 0.000 1.198 824 D HN 0.193 nan 8.370 nan 0.000 0.514 825 P HA 0.144 nan 4.420 nan 0.000 0.271 825 P C 0.855 178.066 177.300 -0.148 0.000 1.218 825 P CA -0.319 62.591 63.100 -0.317 0.000 0.780 825 P CB 1.042 32.578 31.700 -0.272 0.000 0.901 826 L N 0.561 121.756 121.223 -0.047 0.000 2.492 826 L HA 0.168 4.500 4.340 -0.013 0.000 0.223 826 L C 1.457 178.347 176.870 0.034 0.000 1.132 826 L CA 0.851 55.699 54.840 0.014 0.000 0.850 826 L CB -0.482 41.639 42.059 0.104 0.000 0.966 826 L HN 0.559 nan 8.230 nan 0.000 0.454 827 G N -1.187 107.636 108.800 0.038 0.000 3.310 827 G HA2 0.209 4.161 3.960 -0.013 0.000 0.174 827 G HA3 0.209 4.161 3.960 -0.013 0.000 0.174 827 G C -0.675 174.253 174.900 0.046 0.000 1.097 827 G CA -0.149 44.980 45.100 0.048 0.000 0.795 827 G HN -0.156 nan 8.290 nan 0.000 0.670 828 T N 1.801 116.400 114.554 0.076 0.000 2.870 828 T HA 0.495 4.837 4.350 -0.013 0.000 0.300 828 T C 0.731 175.519 174.700 0.147 0.000 0.989 828 T CA 0.428 62.584 62.100 0.094 0.000 1.139 828 T CB 0.871 69.798 68.868 0.099 0.000 0.920 828 T HN 0.848 nan 8.240 nan 0.000 0.537 829 A N 2.709 125.632 122.820 0.172 0.000 2.567 829 A HA 0.452 4.764 4.320 -0.013 0.000 0.240 829 A C 1.692 179.488 177.584 0.353 0.000 1.053 829 A CA 0.293 52.529 52.037 0.331 0.000 0.755 829 A CB -0.888 18.357 19.000 0.408 0.000 0.978 829 A HN 1.607 nan 8.150 nan 0.000 0.507 830 G N 1.934 110.979 108.800 0.408 0.000 2.189 830 G HA2 -0.305 3.647 3.960 -0.013 0.000 0.267 830 G HA3 -0.305 3.647 3.960 -0.013 0.000 0.267 830 G C 0.634 175.675 174.900 0.234 0.000 0.975 830 G CA 1.082 46.340 45.100 0.263 0.000 0.644 830 G HN 0.869 nan 8.290 nan 0.000 0.537 831 K N -0.274 120.279 120.400 0.255 0.000 2.483 831 K HA 0.351 4.663 4.320 -0.013 0.000 0.206 831 K C 0.622 177.421 176.600 0.332 0.000 1.086 831 K CA 0.635 57.082 56.287 0.266 0.000 1.052 831 K CB 1.033 33.640 32.500 0.178 0.000 0.904 831 K HN 0.570 nan 8.250 nan 0.000 0.557 832 S N -0.610 115.290 115.700 0.334 0.000 2.685 832 S HA 0.722 5.184 4.470 -0.013 0.000 0.282 832 S C -0.469 174.306 174.600 0.293 0.000 1.159 832 S CA -1.061 57.345 58.200 0.343 0.000 0.833 832 S CB 1.546 64.868 63.200 0.203 0.000 1.151 832 S HN 0.074 nan 8.310 nan 0.000 0.485 833 A N 0.395 123.389 122.820 0.289 0.000 2.483 833 A HA 0.501 4.813 4.320 -0.013 0.000 0.238 833 A C -0.105 177.497 177.584 0.029 0.000 1.070 833 A CA 0.187 52.311 52.037 0.146 0.000 0.770 833 A CB -0.536 18.577 19.000 0.188 0.000 1.008 833 A HN 0.890 nan 8.150 nan 0.000 0.497 834 D N -0.833 119.543 120.400 -0.040 0.000 2.350 834 D HA 0.508 5.140 4.640 -0.013 0.000 0.245 834 D C 0.778 177.006 176.300 -0.120 0.000 1.036 834 D CA -0.628 53.326 54.000 -0.077 0.000 0.848 834 D CB 1.049 41.854 40.800 0.009 0.000 1.307 834 D HN 0.502 nan 8.370 nan 0.000 0.469 835 R N 1.876 122.301 120.500 -0.124 0.000 2.476 835 R HA 0.319 4.651 4.340 -0.013 0.000 0.276 835 R C 1.405 177.748 176.300 0.071 0.000 0.941 835 R CA -0.104 55.959 56.100 -0.062 0.000 1.088 835 R CB 0.246 30.448 30.300 -0.163 0.000 1.216 835 R HN 0.394 nan 8.270 nan 0.000 0.533 836 G N 1.178 109.983 108.800 0.009 0.000 2.421 836 G HA2 0.060 4.012 3.960 -0.013 0.000 0.216 836 G HA3 0.060 4.012 3.960 -0.013 0.000 0.216 836 G C 1.093 175.983 174.900 -0.017 0.000 1.171 836 G CA 1.011 46.129 45.100 0.030 0.000 0.775 836 G HN 0.629 nan 8.290 nan 0.000 0.543 837 G N -2.440 106.303 108.800 -0.095 0.000 2.148 837 G HA2 -0.158 3.794 3.960 -0.013 0.000 0.120 837 G HA3 -0.158 3.794 3.960 -0.013 0.000 0.120 837 G C 0.099 174.675 174.900 -0.540 0.000 1.034 837 G CA -0.170 44.776 45.100 -0.256 0.000 0.710 837 G HN 0.546 nan 8.290 nan 0.000 0.495 838 C N 2.453 121.573 119.300 -0.299 0.000 2.423 838 C HA 0.273 4.724 4.460 -0.013 0.000 0.378 838 C C 2.221 177.081 174.990 -0.218 0.000 1.068 838 C CA -0.527 58.325 59.018 -0.277 0.000 1.371 838 C CB -1.651 26.011 27.740 -0.130 0.000 1.856 838 C HN 0.451 nan 8.230 nan 0.000 0.523 839 I N 2.674 123.098 120.570 -0.243 0.000 2.454 839 I HA -0.114 4.048 4.170 -0.013 0.000 0.254 839 I C 2.029 178.069 176.117 -0.129 0.000 1.156 839 I CA 1.347 62.564 61.300 -0.138 0.000 1.433 839 I CB -0.635 37.326 38.000 -0.065 0.000 1.082 839 I HN 0.626 nan 8.210 nan 0.000 0.432 840 N N 0.945 119.557 118.700 -0.147 0.000 2.635 840 N HA -0.065 4.666 4.740 -0.013 0.000 0.191 840 N C 1.773 177.203 175.510 -0.133 0.000 1.155 840 N CA 0.576 53.545 53.050 -0.135 0.000 0.927 840 N CB -0.061 38.330 38.487 -0.160 0.000 0.976 840 N HN 0.424 nan 8.380 nan 0.000 0.448 841 I N 0.142 120.629 120.570 -0.139 0.000 2.546 841 I HA -0.161 4.001 4.170 -0.013 0.000 0.255 841 I C 1.463 177.492 176.117 -0.147 0.000 1.163 841 I CA 0.781 61.998 61.300 -0.138 0.000 1.457 841 I CB 0.147 38.064 38.000 -0.138 0.000 1.092 841 I HN 0.083 nan 8.210 nan 0.000 0.434 842 L N -0.242 120.896 121.223 -0.141 0.000 2.554 842 L HA 0.074 4.406 4.340 -0.013 0.000 0.225 842 L C 1.120 177.923 176.870 -0.113 0.000 1.104 842 L CA -0.043 54.708 54.840 -0.148 0.000 0.866 842 L CB -0.566 41.400 42.059 -0.157 0.000 1.047 842 L HN 0.249 nan 8.230 nan 0.000 0.468 843 T N -1.421 113.081 114.554 -0.088 0.000 2.904 843 T HA 0.283 4.625 4.350 -0.013 0.000 0.290 843 T C -2.447 172.244 174.700 -0.015 0.000 1.018 843 T CA -1.888 60.180 62.100 -0.052 0.000 1.075 843 T CB 0.938 69.775 68.868 -0.052 0.000 0.986 843 T HN -0.121 nan 8.240 nan 0.000 0.523 844 P HA 0.166 nan 4.420 nan 0.000 0.271 844 P C -0.130 177.229 177.300 0.097 0.000 1.220 844 P CA -0.153 63.023 63.100 0.127 0.000 0.768 844 P CB 0.702 32.601 31.700 0.332 0.000 0.848 845 D N 2.380 122.793 120.400 0.021 0.000 2.339 845 D HA -0.018 4.613 4.640 -0.013 0.000 0.217 845 D C 0.813 177.040 176.300 -0.122 0.000 1.050 845 D CA 0.046 54.013 54.000 -0.054 0.000 0.856 845 D CB -0.232 40.506 40.800 -0.105 0.000 0.922 845 D HN 0.332 nan 8.370 nan 0.000 0.518 846 R N 0.530 120.985 120.500 -0.075 0.000 2.537 846 R HA 0.055 4.387 4.340 -0.013 0.000 0.280 846 R C -0.454 175.820 176.300 -0.043 0.000 1.058 846 R CA -0.389 55.580 56.100 -0.219 0.000 1.057 846 R CB 0.174 30.168 30.300 -0.511 0.000 0.973 846 R HN 0.017 nan 8.270 nan 0.000 0.438 847 Y N 3.858 124.097 120.300 -0.101 0.000 2.578 847 Y HA -0.120 4.423 4.550 -0.013 0.000 0.339 847 Y C 1.969 177.901 175.900 0.052 0.000 1.231 847 Y CA -0.519 57.553 58.100 -0.047 0.000 1.461 847 Y CB 0.565 38.958 38.460 -0.112 0.000 1.323 847 Y HN 0.583 nan 8.280 nan 0.000 0.590 848 I N 0.942 121.698 120.570 0.310 0.000 2.145 848 I HA -0.311 3.851 4.170 -0.013 0.000 0.244 848 I C 1.122 177.450 176.117 0.351 0.000 1.075 848 I CA 1.775 63.301 61.300 0.378 0.000 1.332 848 I CB -0.422 37.668 38.000 0.151 0.000 1.033 848 I HN 0.565 nan 8.210 nan 0.000 0.410 849 S N -1.140 114.624 115.700 0.106 0.000 2.697 849 S HA 0.284 4.746 4.470 -0.013 0.000 0.289 849 S C 0.528 175.095 174.600 -0.055 0.000 1.149 849 S CA -0.874 57.372 58.200 0.077 0.000 0.850 849 S CB 2.101 65.395 63.200 0.156 0.000 1.151 849 S HN 0.114 nan 8.310 nan 0.000 0.491 850 K N -0.557 119.781 120.400 -0.103 0.000 2.103 850 K HA -0.097 4.215 4.320 -0.013 0.000 0.207 850 K C 0.678 177.000 176.600 -0.463 0.000 1.048 850 K CA 1.794 57.894 56.287 -0.312 0.000 0.930 850 K CB -0.297 31.936 32.500 -0.445 0.000 0.716 850 K HN 0.737 nan 8.250 nan 0.000 0.444 851 Y N -1.062 119.289 120.300 0.086 0.000 2.444 851 Y HA 0.356 4.898 4.550 -0.013 0.000 0.252 851 Y C 0.447 176.265 175.900 -0.136 0.000 1.091 851 Y CA -0.233 57.915 58.100 0.080 0.000 1.276 851 Y CB 0.603 39.252 38.460 0.315 0.000 1.170 851 Y HN -0.031 nan 8.280 nan 0.000 0.517 852 A N 0.046 122.786 122.820 -0.134 0.000 2.805 852 A HA 0.279 4.591 4.320 -0.013 0.000 0.301 852 A C 0.031 176.898 177.584 -1.195 0.000 1.557 852 A CA -0.361 51.339 52.037 -0.561 0.000 1.254 852 A CB -1.261 17.646 19.000 -0.154 0.000 1.114 852 A HN 0.483 nan 8.150 nan 0.000 0.553 853 C N 3.012 121.208 119.300 -1.839 0.000 3.297 853 C HA 0.422 4.874 4.460 -0.013 0.000 0.533 853 C C 1.489 175.792 174.990 -1.146 0.000 1.228 853 C CA -0.123 57.776 59.018 -1.864 0.000 1.402 853 C CB -2.045 24.880 27.740 -1.357 0.000 1.728 853 C HN 0.851 nan 8.230 nan 0.000 0.637 854 G N 0.735 109.060 108.800 -0.792 0.000 2.597 854 G HA2 0.693 4.645 3.960 -0.013 0.000 0.317 854 G HA3 0.693 4.645 3.960 -0.013 0.000 0.317 854 G C -0.417 174.586 174.900 0.172 0.000 1.230 854 G CA -0.836 44.227 45.100 -0.062 0.000 0.996 854 G HN 0.522 nan 8.290 nan 0.000 0.490 855 M N -0.107 119.615 119.600 0.203 0.000 2.249 855 M HA 0.680 5.152 4.480 -0.013 0.000 0.351 855 M C 0.062 176.449 176.300 0.144 0.000 1.180 855 M CA -0.580 54.821 55.300 0.167 0.000 1.127 855 M CB 1.986 34.648 32.600 0.103 0.000 1.546 855 M HN 0.430 nan 8.290 nan 0.000 0.461 856 A N 2.900 125.809 122.820 0.148 0.000 2.793 856 A HA 0.296 4.608 4.320 -0.013 0.000 0.301 856 A C 0.403 177.987 177.584 -0.001 0.000 1.172 856 A CA -0.677 51.403 52.037 0.072 0.000 0.973 856 A CB -0.735 18.330 19.000 0.108 0.000 1.164 856 A HN 1.017 nan 8.150 nan 0.000 0.542 857 N N 1.470 120.179 118.700 0.015 0.000 2.037 857 N HA -0.179 4.553 4.740 -0.013 0.000 0.196 857 N C 0.880 176.367 175.510 -0.037 0.000 1.034 857 N CA 1.704 54.747 53.050 -0.012 0.000 0.861 857 N CB -0.245 38.235 38.487 -0.011 0.000 1.039 857 N HN 0.464 nan 8.380 nan 0.000 0.427 858 N N 0.242 118.922 118.700 -0.033 0.000 2.617 858 N HA -0.029 4.703 4.740 -0.013 0.000 0.198 858 N C -0.438 175.041 175.510 -0.051 0.000 1.317 858 N CA 0.601 53.628 53.050 -0.039 0.000 0.892 858 N CB -0.338 38.134 38.487 -0.025 0.000 1.041 858 N HN 0.388 nan 8.380 nan 0.000 0.450 859 T N -2.104 112.397 114.554 -0.089 0.000 3.133 859 T HA 0.694 5.036 4.350 -0.013 0.000 0.368 859 T C -0.458 174.167 174.700 -0.125 0.000 1.190 859 T CA -0.915 61.108 62.100 -0.129 0.000 1.282 859 T CB 1.143 69.882 68.868 -0.216 0.000 1.042 859 T HN 0.087 nan 8.240 nan 0.000 0.536 860 A N 3.735 126.504 122.820 -0.085 0.000 2.356 860 A HA 0.815 5.127 4.320 -0.013 0.000 0.310 860 A C -0.554 176.993 177.584 -0.061 0.000 1.075 860 A CA -0.927 51.069 52.037 -0.067 0.000 0.746 860 A CB 1.155 20.111 19.000 -0.074 0.000 1.221 860 A HN 0.824 nan 8.150 nan 0.000 0.443 861 L N 2.974 124.176 121.223 -0.036 0.000 2.289 861 L HA 0.704 5.036 4.340 -0.013 0.000 0.285 861 L C 0.070 176.890 176.870 -0.083 0.000 1.049 861 L CA -0.600 54.234 54.840 -0.010 0.000 0.804 861 L CB 1.417 43.523 42.059 0.079 0.000 1.195 861 L HN 0.714 nan 8.230 nan 0.000 0.428 862 V N 0.033 119.893 119.914 -0.089 0.000 3.181 862 V HA 0.765 4.877 4.120 -0.013 0.000 0.307 862 V C -1.425 174.578 176.094 -0.152 0.000 1.310 862 V CA -0.725 61.433 62.300 -0.236 0.000 1.067 862 V CB 2.289 33.958 31.823 -0.256 0.000 1.081 862 V HN 0.675 nan 8.190 nan 0.000 0.453 863 E N 0.712 120.696 120.200 -0.359 0.000 2.293 863 E HA 0.773 5.115 4.350 -0.013 0.000 0.270 863 E C -1.020 175.389 176.600 -0.319 0.000 0.879 863 E CA -0.501 55.718 56.400 -0.302 0.000 0.756 863 E CB 1.806 31.302 29.700 -0.340 0.000 1.208 863 E HN 1.097 nan 8.360 nan 0.000 0.428 864 I N -0.101 120.435 120.570 -0.057 0.000 2.892 864 I HA 0.825 4.987 4.170 -0.013 0.000 0.306 864 I C -0.923 175.284 176.117 0.150 0.000 1.078 864 I CA -0.867 60.472 61.300 0.065 0.000 1.032 864 I CB 2.234 40.252 38.000 0.029 0.000 1.229 864 I HN 0.637 nan 8.210 nan 0.000 0.435 865 E N 2.223 122.532 120.200 0.183 0.000 2.416 865 E HA 0.389 4.731 4.350 -0.013 0.000 0.280 865 E C -1.753 174.941 176.600 0.157 0.000 1.055 865 E CA -1.266 55.234 56.400 0.167 0.000 0.825 865 E CB 1.347 31.171 29.700 0.206 0.000 1.312 865 E HN 0.518 nan 8.360 nan 0.000 0.452 866 K N 0.921 121.401 120.400 0.133 0.000 2.451 866 K HA 0.033 4.345 4.320 -0.013 0.000 0.280 866 K C -0.757 175.971 176.600 0.212 0.000 1.020 866 K CA -0.229 56.142 56.287 0.139 0.000 1.008 866 K CB 0.428 32.981 32.500 0.089 0.000 0.917 866 K HN 0.451 nan 8.250 nan 0.000 0.478 867 W N 5.667 126.979 121.300 0.020 0.000 2.303 867 W HA -0.021 4.632 4.660 -0.011 0.000 0.318 867 W C 0.728 177.274 176.519 0.045 0.000 1.362 867 W CA -0.473 56.896 57.345 0.040 0.000 1.234 867 W CB 0.335 29.799 29.460 0.008 0.000 1.248 867 W HN 0.680 nan 8.180 nan 0.000 0.546 868 D N 3.182 123.466 120.400 -0.193 0.000 2.349 868 D HA 0.065 4.697 4.640 -0.013 0.000 0.215 868 D C 1.548 177.421 176.300 -0.710 0.000 1.016 868 D CA 0.727 54.527 54.000 -0.333 0.000 0.870 868 D CB -0.159 40.570 40.800 -0.120 0.000 0.917 868 D HN 0.751 nan 8.370 nan 0.000 0.524 869 G N 0.683 108.510 108.800 -1.621 0.000 2.176 869 G HA2 -0.259 3.693 3.960 -0.013 0.000 0.232 869 G HA3 -0.259 3.693 3.960 -0.013 0.000 0.232 869 G C -0.061 174.505 174.900 -0.556 0.000 0.986 869 G CA 0.150 44.298 45.100 -1.586 0.000 0.643 869 G HN 0.598 nan 8.290 nan 0.000 0.522 870 D N 0.796 121.041 120.400 -0.258 0.000 2.357 870 D HA 0.376 5.008 4.640 -0.013 0.000 0.242 870 D C 1.767 178.193 176.300 0.210 0.000 1.153 870 D CA 0.275 54.181 54.000 -0.158 0.000 0.918 870 D CB 0.614 41.049 40.800 -0.609 0.000 1.181 870 D HN 0.465 nan 8.370 nan 0.000 0.435 871 K N 1.422 121.874 120.400 0.086 0.000 2.379 871 K HA -0.015 4.297 4.320 -0.013 0.000 0.194 871 K C -0.030 176.744 176.600 0.290 0.000 1.031 871 K CA -0.214 56.212 56.287 0.231 0.000 1.037 871 K CB -0.232 32.343 32.500 0.126 0.000 0.824 871 K HN 0.450 nan 8.250 nan 0.000 0.516 872 Y N 2.055 122.433 120.300 0.129 0.000 2.983 872 Y HA -0.220 4.325 4.550 -0.009 0.000 0.185 872 Y C -0.371 175.562 175.900 0.056 0.000 1.476 872 Y CA 0.551 58.701 58.100 0.083 0.000 0.866 872 Y CB -1.794 36.763 38.460 0.161 0.000 1.331 872 Y HN 0.408 nan 8.280 nan 0.000 0.403 873 E N 2.818 123.066 120.200 0.081 0.000 1.892 873 E HA 0.346 4.688 4.350 -0.013 0.000 0.271 873 E C 0.874 177.446 176.600 -0.048 0.000 1.146 873 E CA 0.092 56.528 56.400 0.061 0.000 1.096 873 E CB -0.230 29.499 29.700 0.048 0.000 1.155 873 E HN 0.627 nan 8.360 nan 0.000 0.458 874 I N -0.770 119.665 120.570 -0.224 0.000 4.310 874 I HA 0.265 4.427 4.170 -0.013 0.000 0.328 874 I C -0.681 175.152 176.117 -0.472 0.000 1.406 874 I CA -0.644 60.437 61.300 -0.366 0.000 1.174 874 I CB 0.072 37.808 38.000 -0.440 0.000 1.279 874 I HN 0.083 nan 8.210 nan 0.000 0.471 875 Y N 0.000 120.353 120.300 0.089 0.000 2.660 875 Y HA 0.000 4.545 4.550 -0.009 0.000 0.201 875 Y CA 0.000 58.145 58.100 0.075 0.000 1.940 875 Y CB 0.000 38.505 38.460 0.076 0.000 1.050 875 Y HN 0.000 nan 8.280 nan 0.000 0.758