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 3jzf_1_B DATA FIRST_RESID -1 DATA SEQUENCE RHMLDKIVIA NRGEIALRIL RACKELGIKT VAVHSSADRD LKHVLLADET DATA SEQUENCE VCIGPAPSVK SYLNIPAIIS AAEITGAVAI HPGYGFLSEN ANFAEQVERS DATA SEQUENCE GFIFIGPKAE TIRLMGDKVS AIAAMKKAGV PCVPGSDGPL GDDMDKNRAI DATA SEQUENCE AKRIGYPVII KASGGGGGRG MRVVRGDAEL AQSISMTRAE AKAAFSNDMV DATA SEQUENCE YMEKYLENPR HVEIQVLADG QGNAIYLAER DCSMQRRHQK VVEEAPAPGI DATA SEQUENCE TPELRRYIGE RCAKACVDIG YRGAGTFEFL FENGEFYFIE MNTRIQVEHP DATA SEQUENCE VTEMITGVDL IKEQLRIAAG QPLSIKQEEV HVRGHAVECR INAEDPNTFL DATA SEQUENCE PSPGKITRFH APGGFGVRWE SHIYAGYTVP PYYDSMIGKL ICYGENRDVA DATA SEQUENCE IARMKNALQE LIIDGIKTNV DLQIRIMNDE NFQHGGTNIH YLEKKLG 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 R HA 0.000 nan 4.340 nan 0.000 0.208 -1 R C 0.000 176.332 176.300 0.053 0.000 0.893 -1 R CA 0.000 56.124 56.100 0.040 0.000 0.921 -1 R CB 0.000 30.314 30.300 0.023 0.000 0.687 0 H N 2.091 121.160 119.070 -0.002 0.000 2.764 0 H HA 0.448 5.001 4.556 -0.004 0.000 0.341 0 H C -0.708 174.620 175.328 -0.001 0.000 1.072 0 H CA 0.124 56.171 56.048 -0.001 0.000 1.444 0 H CB 0.878 30.639 29.762 -0.002 0.000 1.458 0 H HN 0.449 nan 8.280 nan 0.000 0.572 1 M N 4.587 123.751 119.600 -0.727 0.000 2.572 1 M HA 0.341 4.818 4.480 -0.005 0.000 0.299 1 M C -1.669 174.267 176.300 -0.607 0.000 1.205 1 M CA -0.852 54.143 55.300 -0.508 0.000 0.876 1 M CB 1.639 34.106 32.600 -0.220 0.000 1.728 1 M HN 0.611 nan 8.290 nan 0.000 0.458 2 L N 3.037 124.082 121.223 -0.297 0.000 2.559 2 L HA 0.056 4.393 4.340 -0.005 0.000 0.274 2 L C 0.784 177.602 176.870 -0.086 0.000 1.205 2 L CA 0.079 54.844 54.840 -0.125 0.000 0.907 2 L CB -0.098 41.935 42.059 -0.044 0.000 1.153 2 L HN 0.832 nan 8.230 nan 0.000 0.490 3 D N 2.474 122.858 120.400 -0.027 0.000 2.084 3 D HA -0.093 4.545 4.640 -0.005 0.000 0.196 3 D C 0.564 176.865 176.300 0.001 0.000 0.985 3 D CA 1.463 55.459 54.000 -0.006 0.000 0.826 3 D CB 0.398 41.217 40.800 0.032 0.000 0.978 3 D HN 0.481 nan 8.370 nan 0.000 0.456 4 K N -0.557 119.853 120.400 0.016 0.000 2.525 4 K HA 0.442 4.760 4.320 -0.005 0.000 0.254 4 K C -1.504 175.106 176.600 0.017 0.000 0.934 4 K CA -0.880 55.416 56.287 0.015 0.000 0.802 4 K CB 1.534 34.048 32.500 0.023 0.000 1.295 4 K HN 0.189 nan 8.250 nan 0.000 0.433 5 I N -0.205 120.369 120.570 0.007 0.000 2.934 5 I HA 0.552 4.720 4.170 -0.005 0.000 0.306 5 I C -1.267 174.847 176.117 -0.005 0.000 1.110 5 I CA -1.038 60.264 61.300 0.004 0.000 1.019 5 I CB 2.183 40.190 38.000 0.012 0.000 1.227 5 I HN 0.192 nan 8.210 nan 0.000 0.434 6 V N 5.177 125.081 119.914 -0.018 0.000 2.407 6 V HA 0.377 4.494 4.120 -0.005 0.000 0.278 6 V C 0.213 176.315 176.094 0.014 0.000 1.037 6 V CA -0.356 61.936 62.300 -0.014 0.000 0.900 6 V CB 1.359 33.151 31.823 -0.051 0.000 0.983 6 V HN 0.514 nan 8.190 nan 0.000 0.459 7 I N 4.830 125.412 120.570 0.019 0.000 2.269 7 I HA 0.292 4.459 4.170 -0.005 0.000 0.293 7 I C 1.007 177.120 176.117 -0.006 0.000 1.106 7 I CA -0.061 61.230 61.300 -0.014 0.000 1.248 7 I CB 0.973 38.943 38.000 -0.051 0.000 1.444 7 I HN 0.680 nan 8.210 nan 0.000 0.497 8 A N 6.068 128.896 122.820 0.014 0.000 3.074 8 A HA 0.279 4.596 4.320 -0.005 0.000 0.251 8 A C 0.221 177.765 177.584 -0.067 0.000 1.695 8 A CA 0.113 52.163 52.037 0.021 0.000 1.343 8 A CB -0.639 18.424 19.000 0.106 0.000 1.078 8 A HN 0.773 nan 8.150 nan 0.000 0.644 9 N N -0.028 118.574 118.700 -0.164 0.000 3.378 9 N HA 0.435 5.172 4.740 -0.005 0.000 0.294 9 N C -0.935 174.256 175.510 -0.533 0.000 1.544 9 N CA -0.437 52.374 53.050 -0.397 0.000 0.872 9 N CB 1.372 39.652 38.487 -0.345 0.000 1.670 9 N HN 0.641 nan 8.380 nan 0.000 0.551 10 R N -0.931 119.158 120.500 -0.684 0.000 2.846 10 R HA 0.750 5.087 4.340 -0.005 0.000 0.263 10 R C 0.607 176.559 176.300 -0.581 0.000 1.080 10 R CA -0.083 55.641 56.100 -0.626 0.000 0.961 10 R CB 0.144 29.889 30.300 -0.926 0.000 1.231 10 R HN 0.655 nan 8.270 nan 0.000 0.465 11 G N 1.017 109.458 108.800 -0.599 0.000 2.582 11 G HA2 -0.476 3.481 3.960 -0.005 0.000 0.288 11 G HA3 -0.476 3.481 3.960 -0.005 0.000 0.288 11 G C 0.723 175.172 174.900 -0.751 0.000 1.247 11 G CA 1.103 45.578 45.100 -1.041 0.000 0.972 11 G HN 1.015 nan 8.290 nan 0.000 0.557 12 E N -0.186 119.729 120.200 -0.476 0.000 2.077 12 E HA -0.003 4.344 4.350 -0.005 0.000 0.193 12 E C 2.487 178.961 176.600 -0.210 0.000 0.989 12 E CA 2.178 58.479 56.400 -0.164 0.000 0.800 12 E CB -0.259 29.425 29.700 -0.027 0.000 0.746 12 E HN 0.785 nan 8.360 nan 0.000 0.452 13 I N 0.839 121.246 120.570 -0.272 0.000 2.286 13 I HA -0.086 4.081 4.170 -0.005 0.000 0.248 13 I C 2.235 178.102 176.117 -0.416 0.000 1.115 13 I CA 1.356 62.456 61.300 -0.333 0.000 1.392 13 I CB -0.700 36.913 38.000 -0.646 0.000 1.065 13 I HN 0.268 nan 8.210 nan 0.000 0.418 14 A N -0.181 122.310 122.820 -0.547 0.000 1.930 14 A HA -0.171 4.147 4.320 -0.005 0.000 0.217 14 A C 2.210 179.460 177.584 -0.557 0.000 1.175 14 A CA 1.757 53.355 52.037 -0.731 0.000 0.627 14 A CB -0.988 17.220 19.000 -1.320 0.000 0.815 14 A HN 0.464 nan 8.150 nan 0.000 0.443 15 L N -0.289 120.708 121.223 -0.376 0.000 2.056 15 L HA -0.055 4.282 4.340 -0.005 0.000 0.207 15 L C 2.379 179.178 176.870 -0.119 0.000 1.078 15 L CA 2.308 57.065 54.840 -0.138 0.000 0.749 15 L CB -0.616 41.404 42.059 -0.065 0.000 0.901 15 L HN 0.408 nan 8.230 nan 0.000 0.433 16 R N 0.085 120.501 120.500 -0.140 0.000 2.083 16 R HA -0.147 4.190 4.340 -0.005 0.000 0.237 16 R C 2.105 178.337 176.300 -0.114 0.000 1.137 16 R CA 2.239 58.290 56.100 -0.082 0.000 0.951 16 R CB -0.789 29.500 30.300 -0.020 0.000 0.851 16 R HN 0.509 nan 8.270 nan 0.000 0.434 17 I N 0.182 120.623 120.570 -0.216 0.000 2.252 17 I HA -0.214 3.953 4.170 -0.005 0.000 0.245 17 I C 2.308 178.342 176.117 -0.139 0.000 1.102 17 I CA 1.061 62.210 61.300 -0.252 0.000 1.385 17 I CB -0.328 37.396 38.000 -0.461 0.000 1.064 17 I HN 0.216 nan 8.210 nan 0.000 0.414 18 L N 0.879 122.038 121.223 -0.108 0.000 2.042 18 L HA -0.255 4.082 4.340 -0.005 0.000 0.210 18 L C 2.779 179.634 176.870 -0.025 0.000 1.076 18 L CA 1.740 56.560 54.840 -0.034 0.000 0.749 18 L CB -0.309 41.765 42.059 0.025 0.000 0.893 18 L HN 0.092 nan 8.230 nan 0.000 0.432 19 R N -0.369 120.114 120.500 -0.028 0.000 2.073 19 R HA -0.147 4.190 4.340 -0.005 0.000 0.234 19 R C 2.363 178.655 176.300 -0.014 0.000 1.134 19 R CA 1.373 57.465 56.100 -0.014 0.000 0.952 19 R CB -0.700 29.595 30.300 -0.008 0.000 0.850 19 R HN 0.566 nan 8.270 nan 0.000 0.433 20 A N 0.686 123.492 122.820 -0.023 0.000 1.908 20 A HA -0.206 4.111 4.320 -0.005 0.000 0.218 20 A C 2.429 180.003 177.584 -0.016 0.000 1.181 20 A CA 1.575 53.602 52.037 -0.017 0.000 0.627 20 A CB -0.906 18.080 19.000 -0.024 0.000 0.818 20 A HN 0.468 nan 8.150 nan 0.000 0.445 21 C N -0.734 118.553 119.300 -0.021 0.000 2.413 21 C HA -0.107 4.350 4.460 -0.005 0.000 0.277 21 C C 2.737 177.720 174.990 -0.013 0.000 1.228 21 C CA 1.432 60.440 59.018 -0.016 0.000 1.731 21 C CB -1.093 26.638 27.740 -0.015 0.000 2.042 21 C HN 0.636 nan 8.230 nan 0.000 0.468 22 K N 0.553 120.947 120.400 -0.010 0.000 2.097 22 K HA -0.168 4.149 4.320 -0.005 0.000 0.206 22 K C 1.871 178.467 176.600 -0.007 0.000 1.049 22 K CA 1.464 57.747 56.287 -0.007 0.000 0.933 22 K CB -0.239 32.259 32.500 -0.004 0.000 0.717 22 K HN 0.603 nan 8.250 nan 0.000 0.442 23 E N 0.500 120.696 120.200 -0.006 0.000 2.153 23 E HA -0.139 4.208 4.350 -0.005 0.000 0.194 23 E C 1.512 178.106 176.600 -0.009 0.000 0.988 23 E CA 0.800 57.197 56.400 -0.005 0.000 0.811 23 E CB 0.054 29.752 29.700 -0.002 0.000 0.746 23 E HN 0.266 nan 8.360 nan 0.000 0.466 24 L N -0.569 120.646 121.223 -0.013 0.000 2.607 24 L HA 0.199 4.537 4.340 -0.005 0.000 0.228 24 L C 1.144 177.999 176.870 -0.025 0.000 1.123 24 L CA 0.143 54.971 54.840 -0.020 0.000 0.890 24 L CB 0.301 42.346 42.059 -0.025 0.000 1.103 24 L HN 0.221 nan 8.230 nan 0.000 0.468 25 G N 1.333 110.122 108.800 -0.019 0.000 2.176 25 G HA2 -0.288 3.669 3.960 -0.005 0.000 0.252 25 G HA3 -0.288 3.669 3.960 -0.005 0.000 0.252 25 G C 0.131 175.018 174.900 -0.021 0.000 1.024 25 G CA -0.091 44.998 45.100 -0.018 0.000 0.755 25 G HN 0.319 nan 8.290 nan 0.000 0.507 26 I N 0.500 121.057 120.570 -0.021 0.000 2.371 26 I HA 0.253 4.420 4.170 -0.005 0.000 0.290 26 I C 0.898 177.009 176.117 -0.010 0.000 1.028 26 I CA -0.560 60.728 61.300 -0.020 0.000 1.345 26 I CB 0.951 38.938 38.000 -0.022 0.000 1.407 26 I HN -0.003 nan 8.210 nan 0.000 0.501 27 K N 4.334 124.730 120.400 -0.006 0.000 2.382 27 K HA 0.227 4.544 4.320 -0.005 0.000 0.275 27 K C 0.113 176.714 176.600 0.001 0.000 1.009 27 K CA -0.161 56.126 56.287 -0.001 0.000 0.970 27 K CB 0.517 33.019 32.500 0.003 0.000 0.934 27 K HN 0.681 nan 8.250 nan 0.000 0.479 28 T N -1.774 112.782 114.554 0.003 0.000 2.855 28 T HA 0.494 4.842 4.350 -0.005 0.000 0.281 28 T C -0.373 174.334 174.700 0.011 0.000 1.007 28 T CA -0.975 61.131 62.100 0.009 0.000 1.009 28 T CB 1.250 70.127 68.868 0.016 0.000 0.983 28 T HN 0.145 nan 8.240 nan 0.000 0.455 29 V N 2.082 122.005 119.914 0.015 0.000 2.376 29 V HA 0.685 4.802 4.120 -0.005 0.000 0.287 29 V C 0.297 176.415 176.094 0.041 0.000 1.015 29 V CA -1.066 61.243 62.300 0.014 0.000 0.834 29 V CB 0.997 32.816 31.823 -0.006 0.000 1.001 29 V HN 1.251 nan 8.190 nan 0.000 0.428 30 A N 5.369 128.219 122.820 0.051 0.000 2.316 30 A HA 0.695 5.012 4.320 -0.005 0.000 0.311 30 A C -0.018 177.646 177.584 0.132 0.000 1.339 30 A CA -0.450 51.649 52.037 0.102 0.000 0.960 30 A CB 0.563 19.521 19.000 -0.070 0.000 1.152 30 A HN 1.198 nan 8.150 nan 0.000 0.547 31 V N 2.301 122.286 119.914 0.118 0.000 2.498 31 V HA 0.777 4.895 4.120 -0.005 0.000 0.279 31 V C -0.313 175.847 176.094 0.110 0.000 1.048 31 V CA -0.291 62.023 62.300 0.023 0.000 0.967 31 V CB 0.153 31.950 31.823 -0.044 0.000 0.988 31 V HN 1.080 nan 8.190 nan 0.000 0.473 32 H N 1.484 120.522 119.070 -0.053 0.000 3.016 32 H HA 0.807 5.360 4.556 -0.005 0.000 0.362 32 H C -0.175 175.023 175.328 -0.217 0.000 1.233 32 H CA -0.221 55.803 56.048 -0.041 0.000 1.124 32 H CB 1.158 30.941 29.762 0.035 0.000 1.850 32 H HN 0.880 nan 8.280 nan 0.000 0.549 33 S N 0.318 115.923 115.700 -0.158 0.000 2.632 33 S HA 0.129 4.596 4.470 -0.005 0.000 0.267 33 S C 1.207 175.876 174.600 0.115 0.000 1.276 33 S CA -0.158 57.950 58.200 -0.153 0.000 0.998 33 S CB 1.050 64.207 63.200 -0.070 0.000 0.953 33 S HN 1.016 nan 8.310 nan 0.000 0.547 34 S N 0.782 116.504 115.700 0.035 0.000 2.442 34 S HA -0.065 4.402 4.470 -0.005 0.000 0.236 34 S C 1.721 176.397 174.600 0.126 0.000 1.007 34 S CA 0.586 58.837 58.200 0.085 0.000 0.965 34 S CB -0.994 62.211 63.200 0.008 0.000 0.773 34 S HN 1.122 nan 8.310 nan 0.000 0.504 35 A N 0.903 123.807 122.820 0.140 0.000 2.206 35 A HA 0.150 4.467 4.320 -0.005 0.000 0.211 35 A C 1.177 178.928 177.584 0.277 0.000 1.158 35 A CA 0.775 52.940 52.037 0.213 0.000 0.761 35 A CB -0.096 19.063 19.000 0.264 0.000 0.801 35 A HN 0.409 nan 8.150 nan 0.000 0.473 36 D N -1.020 119.543 120.400 0.272 0.000 2.538 36 D HA 0.157 4.794 4.640 -0.005 0.000 0.231 36 D C 1.434 177.765 176.300 0.051 0.000 1.229 36 D CA -0.063 54.081 54.000 0.241 0.000 0.828 36 D CB 0.112 41.088 40.800 0.294 0.000 1.035 36 D HN 0.365 nan 8.370 nan 0.000 0.495 37 R N 0.340 120.836 120.500 -0.006 0.000 2.152 37 R HA -0.046 4.291 4.340 -0.005 0.000 0.232 37 R C 0.451 176.675 176.300 -0.127 0.000 1.117 37 R CA 0.865 56.822 56.100 -0.238 0.000 0.981 37 R CB 0.169 30.438 30.300 -0.052 0.000 0.870 37 R HN 0.047 nan 8.270 nan 0.000 0.451 38 D N 0.515 120.953 120.400 0.063 0.000 2.325 38 D HA 0.072 4.709 4.640 -0.005 0.000 0.225 38 D C 0.143 176.618 176.300 0.292 0.000 1.096 38 D CA 0.136 54.247 54.000 0.186 0.000 0.844 38 D CB 0.203 41.173 40.800 0.284 0.000 0.925 38 D HN 0.142 nan 8.370 nan 0.000 0.513 39 L N 1.096 122.419 121.223 0.167 0.000 2.453 39 L HA -0.019 4.318 4.340 -0.005 0.000 0.272 39 L C 1.885 178.803 176.870 0.080 0.000 1.182 39 L CA -0.261 54.677 54.840 0.164 0.000 0.858 39 L CB 0.947 43.077 42.059 0.117 0.000 1.120 39 L HN -0.216 nan 8.230 nan 0.000 0.474 40 K N 2.633 123.115 120.400 0.137 0.000 2.034 40 K HA -0.263 4.054 4.320 -0.005 0.000 0.214 40 K C 2.175 178.780 176.600 0.009 0.000 1.051 40 K CA 2.219 58.540 56.287 0.057 0.000 0.931 40 K CB -0.264 32.289 32.500 0.089 0.000 0.715 40 K HN 0.760 nan 8.250 nan 0.000 0.446 41 H N -0.476 118.568 119.070 -0.043 0.000 2.421 41 H HA -0.044 4.509 4.556 -0.005 0.000 0.298 41 H C 1.777 177.073 175.328 -0.053 0.000 1.087 41 H CA 1.633 57.646 56.048 -0.059 0.000 1.330 41 H CB -0.562 29.148 29.762 -0.087 0.000 1.388 41 H HN 0.073 nan 8.280 nan 0.000 0.526 42 V N 1.881 121.331 119.914 -0.773 0.000 2.343 42 V HA -0.226 3.891 4.120 -0.005 0.000 0.247 42 V C 3.084 179.012 176.094 -0.278 0.000 1.051 42 V CA 1.552 63.501 62.300 -0.585 0.000 1.036 42 V CB -0.575 30.925 31.823 -0.539 0.000 0.654 42 V HN 0.301 nan 8.190 nan 0.000 0.451 43 L N -0.833 120.273 121.223 -0.194 0.000 2.275 43 L HA -0.074 4.263 4.340 -0.005 0.000 0.215 43 L C 2.041 178.854 176.870 -0.096 0.000 1.119 43 L CA 1.139 55.904 54.840 -0.125 0.000 0.790 43 L CB -0.367 41.624 42.059 -0.114 0.000 0.919 43 L HN 0.318 nan 8.230 nan 0.000 0.443 44 L N -0.720 120.451 121.223 -0.087 0.000 2.554 44 L HA 0.262 4.599 4.340 -0.005 0.000 0.225 44 L C 1.356 178.201 176.870 -0.041 0.000 1.104 44 L CA -0.471 54.339 54.840 -0.050 0.000 0.866 44 L CB -0.137 41.907 42.059 -0.024 0.000 1.047 44 L HN 0.072 nan 8.230 nan 0.000 0.468 45 A N 0.216 122.998 122.820 -0.063 0.000 2.425 45 A HA 0.018 4.335 4.320 -0.005 0.000 0.242 45 A C 0.758 178.326 177.584 -0.027 0.000 1.077 45 A CA -0.176 51.839 52.037 -0.038 0.000 0.781 45 A CB 0.220 19.185 19.000 -0.057 0.000 1.020 45 A HN 0.170 nan 8.150 nan 0.000 0.494 46 D N 0.417 120.810 120.400 -0.012 0.000 2.144 46 D HA -0.018 4.619 4.640 -0.005 0.000 0.200 46 D C 0.259 176.554 176.300 -0.007 0.000 0.978 46 D CA 1.428 55.423 54.000 -0.009 0.000 0.833 46 D CB 0.281 41.079 40.800 -0.003 0.000 0.961 46 D HN 0.744 nan 8.370 nan 0.000 0.470 47 E N -0.757 119.440 120.200 -0.004 0.000 2.356 47 E HA 0.386 4.733 4.350 -0.005 0.000 0.275 47 E C -0.787 175.818 176.600 0.008 0.000 0.904 47 E CA -0.566 55.834 56.400 0.001 0.000 0.757 47 E CB 2.582 32.283 29.700 0.002 0.000 1.232 47 E HN -0.044 nan 8.360 nan 0.000 0.442 48 T N -1.776 112.792 114.554 0.024 0.000 2.900 48 T HA 0.694 5.041 4.350 -0.005 0.000 0.295 48 T C -0.823 173.909 174.700 0.054 0.000 1.044 48 T CA -0.713 61.431 62.100 0.073 0.000 0.995 48 T CB 1.308 70.244 68.868 0.113 0.000 1.072 48 T HN 0.144 nan 8.240 nan 0.000 0.473 49 V N 1.675 121.590 119.914 0.003 0.000 2.569 49 V HA 0.437 4.555 4.120 -0.005 0.000 0.301 49 V C 0.049 175.900 176.094 -0.405 0.000 1.044 49 V CA -1.154 61.073 62.300 -0.122 0.000 0.874 49 V CB 1.528 33.291 31.823 -0.101 0.000 1.002 49 V HN 1.283 nan 8.190 nan 0.000 0.424 50 C N 6.946 125.971 119.300 -0.458 0.000 2.349 50 C HA 0.446 4.904 4.460 -0.005 0.000 0.348 50 C C 1.732 176.496 174.990 -0.376 0.000 1.223 50 C CA -0.359 58.253 59.018 -0.676 0.000 1.746 50 C CB -1.261 26.264 27.740 -0.358 0.000 2.360 50 C HN 0.900 nan 8.230 nan 0.000 0.533 51 I N 4.310 124.646 120.570 -0.390 0.000 3.793 51 I HA 0.494 4.661 4.170 -0.005 0.000 0.315 51 I C 0.851 176.826 176.117 -0.235 0.000 1.275 51 I CA 0.582 61.718 61.300 -0.273 0.000 1.214 51 I CB -0.454 37.382 38.000 -0.272 0.000 1.018 51 I HN 0.765 nan 8.210 nan 0.000 0.439 52 G N 1.451 110.108 108.800 -0.238 0.000 2.341 52 G HA2 0.200 4.158 3.960 -0.005 0.000 0.293 52 G HA3 0.200 4.158 3.960 -0.005 0.000 0.293 52 G C -3.282 171.519 174.900 -0.165 0.000 1.298 52 G CA -0.692 44.300 45.100 -0.180 0.000 0.868 52 G HN -0.066 nan 8.290 nan 0.000 0.540 53 P HA 0.411 nan 4.420 nan 0.000 0.277 53 P C 1.247 178.449 177.300 -0.164 0.000 1.276 53 P CA 0.744 63.765 63.100 -0.132 0.000 0.788 53 P CB 0.769 32.399 31.700 -0.117 0.000 1.114 54 A N 0.208 122.877 122.820 -0.252 0.000 1.892 54 A HA -0.067 4.250 4.320 -0.005 0.000 0.218 54 A C -1.089 176.325 177.584 -0.283 0.000 1.188 54 A CA 1.552 53.343 52.037 -0.411 0.000 0.631 54 A CB -2.692 15.578 19.000 -1.217 0.000 0.822 54 A HN 0.540 nan 8.150 nan 0.000 0.447 55 P HA 0.158 nan 4.420 nan 0.000 0.264 55 P C 0.584 177.930 177.300 0.077 0.000 1.193 55 P CA 0.392 63.462 63.100 -0.049 0.000 0.763 55 P CB 0.875 32.555 31.700 -0.034 0.000 0.810 56 S N 2.049 117.900 115.700 0.251 0.000 2.402 56 S HA -0.161 4.306 4.470 -0.005 0.000 0.233 56 S C 1.892 176.583 174.600 0.151 0.000 1.030 56 S CA 1.185 59.583 58.200 0.331 0.000 1.003 56 S CB -0.763 62.781 63.200 0.573 0.000 0.813 56 S HN 0.414 nan 8.310 nan 0.000 0.477 57 V N 1.532 121.512 119.914 0.109 0.000 2.380 57 V HA -0.154 3.963 4.120 -0.005 0.000 0.251 57 V C 1.802 177.898 176.094 0.003 0.000 1.063 57 V CA 1.699 64.033 62.300 0.057 0.000 1.055 57 V CB -0.262 31.590 31.823 0.049 0.000 0.657 57 V HN 0.338 nan 8.190 nan 0.000 0.455 58 K N -0.522 119.861 120.400 -0.028 0.000 2.358 58 K HA 0.191 4.508 4.320 -0.005 0.000 0.197 58 K C 1.440 177.958 176.600 -0.138 0.000 1.025 58 K CA 0.833 57.078 56.287 -0.071 0.000 1.104 58 K CB 0.704 33.164 32.500 -0.066 0.000 0.855 58 K HN 0.741 nan 8.250 nan 0.000 0.531 59 S N -1.134 114.455 115.700 -0.186 0.000 3.517 59 S HA 0.036 4.503 4.470 -0.005 0.000 0.173 59 S C 1.533 175.859 174.600 -0.457 0.000 0.785 59 S CA -0.276 57.683 58.200 -0.402 0.000 0.932 59 S CB -0.629 62.213 63.200 -0.597 0.000 1.213 59 S HN 0.062 nan 8.310 nan 0.000 0.772 60 Y N 2.303 122.470 120.300 -0.222 0.000 2.483 60 Y HA 0.320 4.867 4.550 -0.005 0.000 0.291 60 Y C 1.786 177.536 175.900 -0.250 0.000 1.143 60 Y CA 0.505 58.352 58.100 -0.422 0.000 1.289 60 Y CB -0.574 37.232 38.460 -1.089 0.000 0.983 60 Y HN 0.235 nan 8.280 nan 0.000 0.556 61 L N -0.672 120.548 121.223 -0.004 0.000 2.766 61 L HA 0.150 4.487 4.340 -0.005 0.000 0.242 61 L C 0.562 177.395 176.870 -0.061 0.000 1.136 61 L CA -0.151 54.691 54.840 0.004 0.000 0.933 61 L CB 0.029 42.153 42.059 0.109 0.000 1.241 61 L HN -0.039 nan 8.230 nan 0.000 0.522 62 N N 1.651 120.296 118.700 -0.091 0.000 2.508 62 N HA 0.134 4.872 4.740 -0.005 0.000 0.253 62 N C 1.048 176.522 175.510 -0.060 0.000 1.145 62 N CA 0.190 53.196 53.050 -0.072 0.000 0.973 62 N CB 0.451 38.881 38.487 -0.095 0.000 1.305 62 N HN 0.205 nan 8.380 nan 0.000 0.506 63 I N 3.946 124.507 120.570 -0.014 0.000 2.091 63 I HA -0.218 3.949 4.170 -0.005 0.000 0.239 63 I C -0.647 175.542 176.117 0.121 0.000 1.061 63 I CA 1.135 62.495 61.300 0.099 0.000 1.317 63 I CB -1.034 37.082 38.000 0.194 0.000 1.031 63 I HN 0.394 nan 8.210 nan 0.000 0.401 64 P HA -0.167 nan 4.420 nan 0.000 0.215 64 P C 1.425 178.743 177.300 0.029 0.000 1.153 64 P CA 1.861 64.995 63.100 0.057 0.000 0.853 64 P CB -0.061 31.659 31.700 0.034 0.000 0.788 65 A N -0.917 121.899 122.820 -0.006 0.000 1.930 65 A HA -0.139 4.178 4.320 -0.005 0.000 0.217 65 A C 2.207 179.764 177.584 -0.046 0.000 1.175 65 A CA 1.263 53.274 52.037 -0.043 0.000 0.627 65 A CB -1.523 17.426 19.000 -0.084 0.000 0.815 65 A HN 0.119 nan 8.150 nan 0.000 0.443 66 I N -0.539 120.020 120.570 -0.018 0.000 2.202 66 I HA -0.211 3.956 4.170 -0.005 0.000 0.242 66 I C 2.249 178.371 176.117 0.008 0.000 1.091 66 I CA 1.169 62.472 61.300 0.006 0.000 1.368 66 I CB -0.250 37.782 38.000 0.053 0.000 1.058 66 I HN 0.274 nan 8.210 nan 0.000 0.410 67 I N -0.079 120.526 120.570 0.058 0.000 2.252 67 I HA -0.296 3.871 4.170 -0.005 0.000 0.245 67 I C 2.772 178.859 176.117 -0.050 0.000 1.102 67 I CA 1.396 62.692 61.300 -0.006 0.000 1.385 67 I CB -0.320 37.752 38.000 0.120 0.000 1.064 67 I HN 0.223 nan 8.210 nan 0.000 0.414 68 S N 0.834 116.534 115.700 -0.001 0.000 2.383 68 S HA -0.199 4.268 4.470 -0.005 0.000 0.229 68 S C 2.200 176.778 174.600 -0.037 0.000 1.030 68 S CA 1.430 59.631 58.200 0.001 0.000 1.002 68 S CB -0.199 63.002 63.200 0.001 0.000 0.829 68 S HN 0.453 nan 8.310 nan 0.000 0.467 69 A N 1.257 124.034 122.820 -0.071 0.000 1.930 69 A HA 0.290 4.607 4.320 -0.005 0.000 0.217 69 A C 2.503 180.016 177.584 -0.119 0.000 1.175 69 A CA 1.719 53.705 52.037 -0.084 0.000 0.627 69 A CB -1.382 17.565 19.000 -0.088 0.000 0.815 69 A HN 0.812 nan 8.150 nan 0.000 0.443 70 A N -0.036 122.643 122.820 -0.234 0.000 1.902 70 A HA -0.170 4.147 4.320 -0.005 0.000 0.217 70 A C 2.022 179.442 177.584 -0.273 0.000 1.181 70 A CA 1.895 53.679 52.037 -0.423 0.000 0.623 70 A CB -0.543 17.874 19.000 -0.971 0.000 0.818 70 A HN 0.706 nan 8.150 nan 0.000 0.443 71 E N 0.363 120.498 120.200 -0.109 0.000 2.031 71 E HA -0.201 4.146 4.350 -0.005 0.000 0.193 71 E C 1.862 178.521 176.600 0.097 0.000 0.994 71 E CA 1.736 58.254 56.400 0.196 0.000 0.800 71 E CB -0.461 29.387 29.700 0.248 0.000 0.752 71 E HN 0.696 nan 8.360 nan 0.000 0.447 72 I N 0.225 120.816 120.570 0.035 0.000 2.286 72 I HA -0.179 3.988 4.170 -0.005 0.000 0.248 72 I C 2.351 178.479 176.117 0.019 0.000 1.115 72 I CA 2.033 63.347 61.300 0.023 0.000 1.392 72 I CB -0.995 37.007 38.000 0.004 0.000 1.065 72 I HN 0.153 nan 8.210 nan 0.000 0.418 73 T N -2.132 112.425 114.554 0.006 0.000 3.081 73 T HA 0.399 4.747 4.350 -0.005 0.000 0.255 73 T C 1.639 176.356 174.700 0.028 0.000 1.113 73 T CA 0.282 62.386 62.100 0.007 0.000 1.082 73 T CB -0.443 68.419 68.868 -0.011 0.000 0.939 73 T HN 0.973 nan 8.240 nan 0.000 0.506 74 G N 1.449 110.283 108.800 0.057 0.000 2.160 74 G HA2 0.002 3.959 3.960 -0.005 0.000 0.244 74 G HA3 0.002 3.959 3.960 -0.005 0.000 0.244 74 G C 0.236 175.196 174.900 0.100 0.000 1.022 74 G CA -0.097 45.059 45.100 0.093 0.000 0.741 74 G HN 1.132 nan 8.290 nan 0.000 0.508 75 A N -0.806 122.054 122.820 0.066 0.000 2.366 75 A HA 0.740 5.057 4.320 -0.005 0.000 0.249 75 A C 1.673 179.358 177.584 0.168 0.000 1.084 75 A CA 0.686 52.750 52.037 0.045 0.000 0.794 75 A CB 0.958 19.924 19.000 -0.056 0.000 1.034 75 A HN 1.648 nan 8.150 nan 0.000 0.491 76 V N -2.202 117.808 119.914 0.161 0.000 3.635 76 V HA 0.635 4.752 4.120 -0.005 0.000 0.266 76 V C 0.561 176.801 176.094 0.243 0.000 1.316 76 V CA 0.930 63.377 62.300 0.246 0.000 1.060 76 V CB -0.846 31.067 31.823 0.150 0.000 0.820 76 V HN 1.715 nan 8.190 nan 0.000 0.447 77 A N -0.025 122.869 122.820 0.124 0.000 2.609 77 A HA 0.864 5.181 4.320 -0.005 0.000 0.291 77 A C -1.342 176.241 177.584 -0.001 0.000 1.096 77 A CA -0.640 51.440 52.037 0.072 0.000 0.684 77 A CB 1.677 20.696 19.000 0.031 0.000 1.282 77 A HN 0.293 nan 8.150 nan 0.000 0.412 78 I N 1.647 122.203 120.570 -0.023 0.000 2.466 78 I HA 0.304 4.471 4.170 -0.005 0.000 0.289 78 I C -0.911 175.151 176.117 -0.092 0.000 1.026 78 I CA -0.515 60.774 61.300 -0.019 0.000 1.078 78 I CB 1.953 39.981 38.000 0.046 0.000 1.249 78 I HN 0.732 nan 8.210 nan 0.000 0.429 79 H N 8.633 127.629 119.070 -0.123 0.000 2.597 79 H HA 0.339 4.892 4.556 -0.005 0.000 0.303 79 H C -2.071 173.181 175.328 -0.127 0.000 1.057 79 H CA -2.326 53.614 56.048 -0.180 0.000 1.261 79 H CB 1.883 31.556 29.762 -0.148 0.000 1.397 79 H HN 0.318 nan 8.280 nan 0.000 0.461 80 P HA 0.079 nan 4.420 nan 0.000 0.245 80 P C 0.868 178.253 177.300 0.141 0.000 1.206 80 P CA 1.031 64.236 63.100 0.175 0.000 0.781 80 P CB 0.729 32.575 31.700 0.243 0.000 0.994 81 G N 0.955 109.883 108.800 0.214 0.000 2.583 81 G HA2 -0.254 3.703 3.960 -0.005 0.000 0.292 81 G HA3 -0.254 3.703 3.960 -0.005 0.000 0.292 81 G C -0.530 174.399 174.900 0.048 0.000 1.203 81 G CA 0.492 45.555 45.100 -0.060 0.000 0.987 81 G HN 0.454 nan 8.290 nan 0.000 0.554 82 Y N -1.120 119.225 120.300 0.074 0.000 2.598 82 Y HA 0.706 5.253 4.550 -0.005 0.000 0.340 82 Y C 1.057 176.984 175.900 0.044 0.000 1.038 82 Y CA -0.444 57.694 58.100 0.064 0.000 1.100 82 Y CB 0.782 39.265 38.460 0.039 0.000 1.281 82 Y HN 2.552 nan 8.280 nan 0.000 0.488 83 G N 1.263 110.231 108.800 0.280 0.000 2.575 83 G HA2 -0.277 3.680 3.960 -0.005 0.000 0.267 83 G HA3 -0.277 3.680 3.960 -0.005 0.000 0.267 83 G C 0.174 175.104 174.900 0.050 0.000 1.264 83 G CA 0.592 45.723 45.100 0.051 0.000 0.935 83 G HN 1.300 nan 8.290 nan 0.000 0.568 84 F N -1.815 118.177 119.950 0.071 0.000 2.923 84 F HA -0.326 4.198 4.527 -0.005 0.000 0.242 84 F C 2.291 178.107 175.800 0.027 0.000 1.463 84 F CA 2.497 60.519 58.000 0.035 0.000 1.856 84 F CB -1.243 37.752 39.000 -0.009 0.000 0.517 84 F HN 0.436 nan 8.300 nan 0.000 0.325 85 L N 0.327 121.669 121.223 0.198 0.000 2.667 85 L HA 0.142 4.479 4.340 -0.005 0.000 0.232 85 L C 1.906 178.958 176.870 0.303 0.000 1.138 85 L CA 0.605 55.496 54.840 0.084 0.000 0.921 85 L CB -0.217 41.583 42.059 -0.431 0.000 1.180 85 L HN 0.528 nan 8.230 nan 0.000 0.487 86 S N -0.401 115.483 115.700 0.307 0.000 2.419 86 S HA -0.178 4.289 4.470 -0.005 0.000 0.235 86 S C 1.315 176.137 174.600 0.370 0.000 1.019 86 S CA 1.109 59.534 58.200 0.376 0.000 0.982 86 S CB -0.122 63.235 63.200 0.262 0.000 0.789 86 S HN 0.554 nan 8.310 nan 0.000 0.490 87 E N 0.872 121.222 120.200 0.250 0.000 2.651 87 E HA 0.241 4.589 4.350 -0.005 0.000 0.208 87 E C -0.575 176.105 176.600 0.135 0.000 0.997 87 E CA -0.328 56.178 56.400 0.177 0.000 1.020 87 E CB 0.273 30.047 29.700 0.123 0.000 1.052 87 E HN 0.328 nan 8.360 nan 0.000 0.465 88 N N 1.085 119.889 118.700 0.174 0.000 2.469 88 N HA 0.126 4.863 4.740 -0.005 0.000 0.239 88 N C 0.536 176.097 175.510 0.085 0.000 1.053 88 N CA 0.026 53.161 53.050 0.143 0.000 0.937 88 N CB 1.270 39.865 38.487 0.180 0.000 1.163 88 N HN 0.105 nan 8.380 nan 0.000 0.509 89 A N 4.395 127.227 122.820 0.019 0.000 1.933 89 A HA -0.154 4.163 4.320 -0.005 0.000 0.218 89 A C 1.873 179.418 177.584 -0.065 0.000 1.175 89 A CA 1.029 53.030 52.037 -0.060 0.000 0.628 89 A CB -0.211 18.767 19.000 -0.037 0.000 0.814 89 A HN 0.677 nan 8.150 nan 0.000 0.444 90 N N -0.799 117.907 118.700 0.010 0.000 2.120 90 N HA -0.155 4.582 4.740 -0.005 0.000 0.188 90 N C 1.475 177.014 175.510 0.048 0.000 1.024 90 N CA 1.613 54.680 53.050 0.028 0.000 0.852 90 N CB -0.625 37.901 38.487 0.065 0.000 1.003 90 N HN 0.634 nan 8.380 nan 0.000 0.424 91 F N 1.478 121.390 119.950 -0.062 0.000 2.102 91 F HA -0.109 4.415 4.527 -0.005 0.000 0.298 91 F C 2.210 177.915 175.800 -0.159 0.000 1.105 91 F CA 1.375 59.346 58.000 -0.049 0.000 1.239 91 F CB -0.097 38.918 39.000 0.025 0.000 0.991 91 F HN 0.028 nan 8.300 nan 0.000 0.474 92 A N 0.065 122.547 122.820 -0.564 0.000 1.933 92 A HA -0.210 4.108 4.320 -0.005 0.000 0.218 92 A C 2.022 179.287 177.584 -0.532 0.000 1.175 92 A CA 1.928 53.334 52.037 -1.052 0.000 0.628 92 A CB -0.872 17.356 19.000 -1.286 0.000 0.814 92 A HN 0.564 nan 8.150 nan 0.000 0.444 93 E N -0.560 119.457 120.200 -0.306 0.000 2.077 93 E HA -0.207 4.140 4.350 -0.005 0.000 0.193 93 E C 2.315 178.833 176.600 -0.136 0.000 0.989 93 E CA 1.383 57.678 56.400 -0.175 0.000 0.800 93 E CB -0.144 29.493 29.700 -0.105 0.000 0.746 93 E HN 0.712 nan 8.360 nan 0.000 0.452 94 Q N -0.054 119.671 119.800 -0.124 0.000 2.119 94 Q HA -0.131 4.207 4.340 -0.005 0.000 0.201 94 Q C 2.290 178.252 176.000 -0.064 0.000 0.972 94 Q CA 1.083 56.850 55.803 -0.059 0.000 0.847 94 Q CB 0.154 28.899 28.738 0.013 0.000 0.903 94 Q HN 0.178 nan 8.270 nan 0.000 0.433 95 V N 1.141 120.943 119.914 -0.187 0.000 2.307 95 V HA -0.260 3.857 4.120 -0.005 0.000 0.245 95 V C 1.901 178.001 176.094 0.009 0.000 1.045 95 V CA 1.935 64.185 62.300 -0.082 0.000 1.024 95 V CB -0.478 31.211 31.823 -0.224 0.000 0.651 95 V HN 0.354 nan 8.190 nan 0.000 0.449 96 E N -0.056 120.103 120.200 -0.067 0.000 2.058 96 E HA -0.293 4.054 4.350 -0.005 0.000 0.194 96 E C 2.391 178.957 176.600 -0.057 0.000 0.997 96 E CA 1.615 57.984 56.400 -0.051 0.000 0.801 96 E CB -0.244 29.409 29.700 -0.079 0.000 0.746 96 E HN 0.421 nan 8.360 nan 0.000 0.450 97 R N 0.661 121.127 120.500 -0.057 0.000 2.105 97 R HA -0.097 4.240 4.340 -0.005 0.000 0.239 97 R C 1.916 178.181 176.300 -0.058 0.000 1.135 97 R CA 1.692 57.762 56.100 -0.050 0.000 0.967 97 R CB -0.028 30.251 30.300 -0.035 0.000 0.861 97 R HN -0.030 nan 8.270 nan 0.000 0.442 98 S N -0.889 114.789 115.700 -0.036 0.000 2.603 98 S HA 0.154 4.621 4.470 -0.005 0.000 0.220 98 S C 0.989 175.372 174.600 -0.361 0.000 0.967 98 S CA 0.613 58.769 58.200 -0.073 0.000 0.920 98 S CB 0.744 64.035 63.200 0.151 0.000 0.773 98 S HN 0.715 nan 8.310 nan 0.000 0.529 99 G N 0.908 109.534 108.800 -0.289 0.000 2.136 99 G HA2 -0.246 3.711 3.960 -0.005 0.000 0.242 99 G HA3 -0.246 3.711 3.960 -0.005 0.000 0.242 99 G C -0.137 174.492 174.900 -0.452 0.000 0.989 99 G CA -0.251 44.630 45.100 -0.366 0.000 0.682 99 G HN 0.424 nan 8.290 nan 0.000 0.522 100 F N -0.136 119.804 119.950 -0.016 0.000 2.470 100 F HA 0.709 5.233 4.527 -0.005 0.000 0.329 100 F C 1.023 176.820 175.800 -0.004 0.000 1.072 100 F CA -1.495 56.501 58.000 -0.006 0.000 0.989 100 F CB 1.027 40.025 39.000 -0.003 0.000 1.193 100 F HN -0.054 nan 8.300 nan 0.000 0.481 101 I N 2.422 123.111 120.570 0.199 0.000 2.441 101 I HA 0.066 4.233 4.170 -0.005 0.000 0.287 101 I C -0.541 175.641 176.117 0.109 0.000 1.049 101 I CA -0.194 61.173 61.300 0.111 0.000 1.381 101 I CB 0.521 38.560 38.000 0.066 0.000 1.409 101 I HN 0.439 nan 8.210 nan 0.000 0.523 102 F N 7.703 127.619 119.950 -0.057 0.000 2.404 102 F HA 0.426 4.950 4.527 -0.004 0.000 0.358 102 F C 0.333 176.066 175.800 -0.111 0.000 1.120 102 F CA -0.573 57.365 58.000 -0.102 0.000 1.144 102 F CB 0.497 39.410 39.000 -0.144 0.000 1.133 102 F HN 0.273 nan 8.300 nan 0.000 0.495 103 I N 7.406 127.600 120.570 -0.626 0.000 2.352 103 I HA 0.341 4.508 4.170 -0.005 0.000 0.303 103 I C 0.691 176.362 176.117 -0.742 0.000 1.194 103 I CA 0.448 61.395 61.300 -0.589 0.000 1.518 103 I CB -1.051 36.589 38.000 -0.600 0.000 1.489 103 I HN 0.787 nan 8.210 nan 0.000 0.702 104 G N 6.223 114.796 108.800 -0.378 0.000 2.341 104 G HA2 0.371 4.328 3.960 -0.005 0.000 0.299 104 G HA3 0.371 4.328 3.960 -0.005 0.000 0.299 104 G C -3.250 171.658 174.900 0.012 0.000 1.274 104 G CA -0.650 44.376 45.100 -0.122 0.000 0.853 104 G HN 0.125 nan 8.290 nan 0.000 0.493 105 P HA 0.328 nan 4.420 nan 0.000 0.277 105 P C -0.438 176.833 177.300 -0.048 0.000 1.271 105 P CA -0.423 62.553 63.100 -0.207 0.000 0.795 105 P CB 0.544 32.001 31.700 -0.405 0.000 1.101 106 K N -0.169 120.170 120.400 -0.101 0.000 2.440 106 K HA 0.151 4.468 4.320 -0.005 0.000 0.270 106 K C 1.509 178.053 176.600 -0.094 0.000 0.980 106 K CA 0.111 56.353 56.287 -0.075 0.000 0.953 106 K CB -0.000 32.460 32.500 -0.066 0.000 0.925 106 K HN 0.387 nan 8.250 nan 0.000 0.497 107 A N 2.926 125.663 122.820 -0.139 0.000 1.940 107 A HA -0.245 4.072 4.320 -0.005 0.000 0.219 107 A C 2.013 179.543 177.584 -0.090 0.000 1.176 107 A CA 2.014 53.950 52.037 -0.168 0.000 0.631 107 A CB -0.607 18.279 19.000 -0.190 0.000 0.814 107 A HN 0.947 nan 8.150 nan 0.000 0.446 108 E N -0.870 119.292 120.200 -0.063 0.000 2.204 108 E HA -0.144 4.203 4.350 -0.005 0.000 0.194 108 E C 1.637 178.228 176.600 -0.015 0.000 0.989 108 E CA 1.552 57.931 56.400 -0.035 0.000 0.824 108 E CB -0.789 28.894 29.700 -0.028 0.000 0.756 108 E HN 0.453 nan 8.360 nan 0.000 0.477 109 T N 1.530 116.078 114.554 -0.010 0.000 2.777 109 T HA -0.040 4.307 4.350 -0.005 0.000 0.266 109 T C 1.938 176.669 174.700 0.051 0.000 1.040 109 T CA 1.190 63.310 62.100 0.034 0.000 1.141 109 T CB -0.194 68.693 68.868 0.032 0.000 0.868 109 T HN 0.156 nan 8.240 nan 0.000 0.444 110 I N 0.689 121.274 120.570 0.024 0.000 2.179 110 I HA -0.174 3.994 4.170 -0.005 0.000 0.242 110 I C 2.874 179.001 176.117 0.017 0.000 1.088 110 I CA 1.319 62.638 61.300 0.033 0.000 1.357 110 I CB -0.324 37.676 38.000 0.001 0.000 1.051 110 I HN 0.105 nan 8.210 nan 0.000 0.409 111 R N 0.210 120.708 120.500 -0.003 0.000 2.081 111 R HA -0.189 4.148 4.340 -0.005 0.000 0.235 111 R C 2.330 178.630 176.300 -0.001 0.000 1.131 111 R CA 1.414 57.511 56.100 -0.005 0.000 0.960 111 R CB -0.548 29.744 30.300 -0.013 0.000 0.856 111 R HN 0.244 nan 8.270 nan 0.000 0.436 112 L N 0.558 121.783 121.223 0.005 0.000 1.994 112 L HA -0.174 4.163 4.340 -0.005 0.000 0.208 112 L C 2.065 178.939 176.870 0.007 0.000 1.071 112 L CA 1.846 56.688 54.840 0.005 0.000 0.745 112 L CB -0.227 41.839 42.059 0.012 0.000 0.892 112 L HN 0.111 nan 8.230 nan 0.000 0.431 113 M N -0.776 118.837 119.600 0.021 0.000 2.419 113 M HA 0.086 4.563 4.480 -0.005 0.000 0.264 113 M C 2.167 178.473 176.300 0.009 0.000 1.082 113 M CA 1.116 56.430 55.300 0.023 0.000 1.119 113 M CB -1.975 30.638 32.600 0.021 0.000 1.398 113 M HN 0.413 nan 8.290 nan 0.000 0.453 114 G N -0.200 108.601 108.800 0.001 0.000 2.484 114 G HA2 -0.136 3.821 3.960 -0.005 0.000 0.218 114 G HA3 -0.136 3.821 3.960 -0.005 0.000 0.218 114 G C 0.109 174.986 174.900 -0.039 0.000 1.130 114 G CA 0.121 45.210 45.100 -0.018 0.000 0.784 114 G HN 0.446 nan 8.290 nan 0.000 0.543 115 D N -0.161 120.221 120.400 -0.030 0.000 2.428 115 D HA 0.286 4.923 4.640 -0.005 0.000 0.221 115 D C 1.585 177.854 176.300 -0.052 0.000 1.123 115 D CA -0.518 53.458 54.000 -0.040 0.000 0.869 115 D CB 0.664 41.447 40.800 -0.029 0.000 1.032 115 D HN -0.182 nan 8.370 nan 0.000 0.506 116 K N 2.466 122.828 120.400 -0.064 0.000 2.113 116 K HA -0.107 4.210 4.320 -0.005 0.000 0.208 116 K C 1.694 178.129 176.600 -0.276 0.000 1.047 116 K CA 0.743 56.968 56.287 -0.102 0.000 0.928 116 K CB -0.516 31.988 32.500 0.006 0.000 0.716 116 K HN 0.343 nan 8.250 nan 0.000 0.446 117 V N 1.491 121.214 119.914 -0.318 0.000 2.270 117 V HA -0.208 3.909 4.120 -0.005 0.000 0.245 117 V C 2.333 178.323 176.094 -0.173 0.000 1.043 117 V CA 1.930 64.025 62.300 -0.343 0.000 1.014 117 V CB -0.512 31.186 31.823 -0.209 0.000 0.645 117 V HN 0.260 nan 8.190 nan 0.000 0.447 118 S N 0.193 115.833 115.700 -0.100 0.000 2.382 118 S HA -0.176 4.291 4.470 -0.005 0.000 0.228 118 S C 2.188 176.756 174.600 -0.053 0.000 1.027 118 S CA 1.402 59.565 58.200 -0.060 0.000 0.991 118 S CB -0.507 62.670 63.200 -0.038 0.000 0.823 118 S HN 0.648 nan 8.310 nan 0.000 0.469 119 A N 1.426 124.223 122.820 -0.039 0.000 1.877 119 A HA -0.045 4.272 4.320 -0.005 0.000 0.216 119 A C 2.081 179.653 177.584 -0.020 0.000 1.186 119 A CA 1.240 53.278 52.037 0.002 0.000 0.620 119 A CB -0.696 18.355 19.000 0.086 0.000 0.822 119 A HN 0.476 nan 8.150 nan 0.000 0.443 120 I N -0.248 120.326 120.570 0.007 0.000 2.226 120 I HA -0.264 3.903 4.170 -0.005 0.000 0.245 120 I C 2.952 179.031 176.117 -0.064 0.000 1.100 120 I CA 1.033 62.339 61.300 0.010 0.000 1.374 120 I CB -0.284 37.719 38.000 0.005 0.000 1.057 120 I HN 0.350 nan 8.210 nan 0.000 0.413 121 A N 0.650 123.430 122.820 -0.067 0.000 1.902 121 A HA -0.166 4.151 4.320 -0.005 0.000 0.217 121 A C 2.523 180.069 177.584 -0.064 0.000 1.181 121 A CA 1.876 53.880 52.037 -0.055 0.000 0.623 121 A CB -0.830 18.142 19.000 -0.047 0.000 0.818 121 A HN 0.431 nan 8.150 nan 0.000 0.443 122 A N -0.980 121.794 122.820 -0.076 0.000 1.930 122 A HA -0.073 4.245 4.320 -0.005 0.000 0.217 122 A C 2.161 179.674 177.584 -0.117 0.000 1.175 122 A CA 1.867 53.858 52.037 -0.077 0.000 0.627 122 A CB -0.434 18.529 19.000 -0.061 0.000 0.815 122 A HN 0.424 nan 8.150 nan 0.000 0.443 123 M N -0.452 119.021 119.600 -0.211 0.000 2.132 123 M HA -0.067 4.411 4.480 -0.005 0.000 0.263 123 M C 2.047 178.241 176.300 -0.177 0.000 1.065 123 M CA 1.575 56.690 55.300 -0.308 0.000 1.122 123 M CB -1.178 30.961 32.600 -0.768 0.000 1.365 123 M HN 0.446 nan 8.290 nan 0.000 0.411 124 K N 0.427 120.760 120.400 -0.112 0.000 2.057 124 K HA -0.189 4.128 4.320 -0.005 0.000 0.207 124 K C 2.151 178.726 176.600 -0.042 0.000 1.049 124 K CA 1.390 57.651 56.287 -0.043 0.000 0.931 124 K CB -0.024 32.469 32.500 -0.011 0.000 0.714 124 K HN 0.170 nan 8.250 nan 0.000 0.440 125 K N -0.022 120.349 120.400 -0.049 0.000 2.097 125 K HA -0.114 4.203 4.320 -0.005 0.000 0.206 125 K C 1.762 178.334 176.600 -0.048 0.000 1.049 125 K CA 1.295 57.558 56.287 -0.040 0.000 0.933 125 K CB -0.082 32.396 32.500 -0.037 0.000 0.717 125 K HN 0.171 nan 8.250 nan 0.000 0.442 126 A N -0.110 122.670 122.820 -0.067 0.000 2.168 126 A HA 0.111 4.429 4.320 -0.005 0.000 0.215 126 A C 1.365 178.895 177.584 -0.089 0.000 1.152 126 A CA 1.177 53.169 52.037 -0.075 0.000 0.716 126 A CB -0.336 18.612 19.000 -0.087 0.000 0.794 126 A HN 0.572 nan 8.150 nan 0.000 0.465 127 G N -1.963 106.788 108.800 -0.080 0.000 2.144 127 G HA2 -0.156 3.801 3.960 -0.005 0.000 0.218 127 G HA3 -0.156 3.801 3.960 -0.005 0.000 0.218 127 G C 0.072 174.918 174.900 -0.091 0.000 0.988 127 G CA -0.012 45.041 45.100 -0.078 0.000 0.659 127 G HN 0.731 nan 8.290 nan 0.000 0.522 128 V N 2.991 122.849 119.914 -0.094 0.000 2.530 128 V HA 0.410 4.527 4.120 -0.005 0.000 0.282 128 V C -1.131 175.007 176.094 0.074 0.000 1.048 128 V CA -1.135 61.136 62.300 -0.049 0.000 0.997 128 V CB 1.268 33.019 31.823 -0.120 0.000 0.987 128 V HN 0.268 nan 8.190 nan 0.000 0.477 129 P HA 0.197 nan 4.420 nan 0.000 0.271 129 P C -0.607 176.904 177.300 0.352 0.000 1.226 129 P CA -0.088 63.146 63.100 0.223 0.000 0.765 129 P CB 0.623 32.436 31.700 0.189 0.000 0.835 130 C N 2.675 122.164 119.300 0.314 0.000 2.505 130 C HA 0.423 4.881 4.460 -0.005 0.000 0.358 130 C C 0.485 175.732 174.990 0.429 0.000 1.226 130 C CA -0.607 58.638 59.018 0.379 0.000 1.900 130 C CB 1.925 29.820 27.740 0.259 0.000 2.306 130 C HN 0.367 nan 8.230 nan 0.000 0.512 131 V N 3.236 123.371 119.914 0.368 0.000 2.572 131 V HA 0.169 4.286 4.120 -0.005 0.000 0.291 131 V C -2.021 174.172 176.094 0.164 0.000 1.039 131 V CA -0.756 61.681 62.300 0.228 0.000 1.055 131 V CB 0.065 31.956 31.823 0.113 0.000 0.969 131 V HN 0.773 nan 8.190 nan 0.000 0.482 132 P HA 0.388 nan 4.420 nan 0.000 0.265 132 P C 0.281 177.625 177.300 0.073 0.000 1.193 132 P CA 0.589 63.740 63.100 0.086 0.000 0.765 132 P CB 0.603 32.336 31.700 0.054 0.000 0.823 133 G N 0.268 109.116 108.800 0.080 0.000 2.554 133 G HA2 0.318 4.276 3.960 -0.005 0.000 0.306 133 G HA3 0.318 4.276 3.960 -0.005 0.000 0.306 133 G C 0.735 175.683 174.900 0.080 0.000 1.320 133 G CA 0.021 45.176 45.100 0.092 0.000 0.800 133 G HN 0.326 nan 8.290 nan 0.000 0.481 134 S N -0.438 115.322 115.700 0.101 0.000 2.419 134 S HA -0.043 4.424 4.470 -0.005 0.000 0.235 134 S C 0.669 175.307 174.600 0.063 0.000 1.019 134 S CA 1.627 59.875 58.200 0.080 0.000 0.982 134 S CB -0.321 62.940 63.200 0.101 0.000 0.789 134 S HN 0.770 nan 8.310 nan 0.000 0.490 135 D N 1.813 122.250 120.400 0.062 0.000 2.697 135 D HA -0.022 4.615 4.640 -0.005 0.000 0.235 135 D C 0.388 176.694 176.300 0.010 0.000 1.167 135 D CA 1.499 55.512 54.000 0.023 0.000 0.656 135 D CB -1.694 39.121 40.800 0.025 0.000 1.025 135 D HN 0.966 nan 8.370 nan 0.000 0.419 136 G N -0.754 108.052 108.800 0.010 0.000 2.350 136 G HA2 0.306 4.263 3.960 -0.005 0.000 0.304 136 G HA3 0.306 4.263 3.960 -0.005 0.000 0.304 136 G C -3.221 171.710 174.900 0.052 0.000 1.421 136 G CA -0.873 44.234 45.100 0.012 0.000 0.934 136 G HN 0.002 nan 8.290 nan 0.000 0.632 137 P HA 0.428 nan 4.420 nan 0.000 0.274 137 P C 0.011 177.356 177.300 0.075 0.000 1.231 137 P CA -0.278 62.872 63.100 0.083 0.000 0.790 137 P CB 0.973 32.709 31.700 0.061 0.000 0.951 138 L N 1.319 122.592 121.223 0.083 0.000 2.371 138 L HA 0.439 4.776 4.340 -0.005 0.000 0.272 138 L C 1.508 178.405 176.870 0.046 0.000 1.124 138 L CA -0.186 54.689 54.840 0.059 0.000 0.816 138 L CB 0.671 42.763 42.059 0.054 0.000 1.129 138 L HN 0.511 nan 8.230 nan 0.000 0.448 139 G N 0.586 109.407 108.800 0.036 0.000 2.606 139 G HA2 0.164 4.122 3.960 -0.005 0.000 0.262 139 G HA3 0.164 4.122 3.960 -0.005 0.000 0.262 139 G C 0.041 174.957 174.900 0.026 0.000 1.394 139 G CA -0.300 44.818 45.100 0.029 0.000 1.044 139 G HN 0.670 nan 8.290 nan 0.000 0.553 140 D N -0.592 119.822 120.400 0.022 0.000 2.369 140 D HA 0.051 4.688 4.640 -0.005 0.000 0.211 140 D C -0.118 176.193 176.300 0.018 0.000 1.077 140 D CA 0.024 54.036 54.000 0.020 0.000 0.842 140 D CB 0.623 41.434 40.800 0.018 0.000 0.947 140 D HN 0.215 nan 8.370 nan 0.000 0.509 141 D N 1.491 121.902 120.400 0.018 0.000 2.374 141 D HA 0.005 4.643 4.640 -0.005 0.000 0.240 141 D C 1.341 177.652 176.300 0.019 0.000 1.229 141 D CA -0.202 53.808 54.000 0.017 0.000 0.895 141 D CB 0.763 41.573 40.800 0.016 0.000 1.046 141 D HN -0.219 nan 8.370 nan 0.000 0.498 142 M N 2.288 121.899 119.600 0.019 0.000 2.374 142 M HA -0.106 4.371 4.480 -0.005 0.000 0.264 142 M C 0.966 177.281 176.300 0.024 0.000 1.067 142 M CA 0.869 56.182 55.300 0.023 0.000 1.103 142 M CB -0.277 32.337 32.600 0.023 0.000 1.402 142 M HN 0.405 nan 8.290 nan 0.000 0.444 143 D N 0.198 120.610 120.400 0.020 0.000 2.123 143 D HA -0.107 4.531 4.640 -0.005 0.000 0.200 143 D C 1.946 178.255 176.300 0.016 0.000 0.976 143 D CA 1.027 55.038 54.000 0.019 0.000 0.831 143 D CB -0.073 40.737 40.800 0.016 0.000 0.974 143 D HN 0.376 nan 8.370 nan 0.000 0.469 144 K N 0.637 121.046 120.400 0.015 0.000 2.057 144 K HA -0.067 4.250 4.320 -0.005 0.000 0.206 144 K C 1.885 178.492 176.600 0.011 0.000 1.050 144 K CA 0.877 57.172 56.287 0.013 0.000 0.935 144 K CB -0.076 32.432 32.500 0.014 0.000 0.715 144 K HN 0.133 nan 8.250 nan 0.000 0.439 145 N N 0.355 119.064 118.700 0.016 0.000 2.142 145 N HA -0.109 4.628 4.740 -0.005 0.000 0.186 145 N C 1.807 177.323 175.510 0.010 0.000 1.023 145 N CA 0.736 53.796 53.050 0.016 0.000 0.852 145 N CB 0.017 38.519 38.487 0.025 0.000 0.998 145 N HN 0.087 nan 8.380 nan 0.000 0.424 146 R N 0.582 121.097 120.500 0.024 0.000 2.096 146 R HA -0.009 4.328 4.340 -0.005 0.000 0.235 146 R C 2.239 178.536 176.300 -0.006 0.000 1.127 146 R CA 1.119 57.239 56.100 0.033 0.000 0.968 146 R CB -0.185 30.146 30.300 0.053 0.000 0.861 146 R HN 0.221 nan 8.270 nan 0.000 0.440 147 A N 0.985 123.802 122.820 -0.005 0.000 1.898 147 A HA -0.129 4.189 4.320 -0.005 0.000 0.216 147 A C 2.075 179.637 177.584 -0.037 0.000 1.181 147 A CA 1.145 53.173 52.037 -0.015 0.000 0.620 147 A CB -0.379 18.619 19.000 -0.003 0.000 0.819 147 A HN 0.181 nan 8.150 nan 0.000 0.442 148 I N -0.188 120.360 120.570 -0.036 0.000 2.252 148 I HA -0.250 3.918 4.170 -0.005 0.000 0.245 148 I C 2.949 179.002 176.117 -0.107 0.000 1.102 148 I CA 1.036 62.309 61.300 -0.046 0.000 1.385 148 I CB -0.370 37.619 38.000 -0.018 0.000 1.064 148 I HN 0.329 nan 8.210 nan 0.000 0.414 149 A N 0.704 123.423 122.820 -0.168 0.000 1.933 149 A HA -0.265 4.052 4.320 -0.005 0.000 0.218 149 A C 2.404 179.712 177.584 -0.460 0.000 1.175 149 A CA 1.949 53.745 52.037 -0.401 0.000 0.628 149 A CB -0.530 18.163 19.000 -0.512 0.000 0.814 149 A HN 0.366 nan 8.150 nan 0.000 0.444 150 K N -0.770 119.482 120.400 -0.247 0.000 2.025 150 K HA -0.148 4.169 4.320 -0.005 0.000 0.207 150 K C 2.409 178.948 176.600 -0.102 0.000 1.049 150 K CA 1.138 57.340 56.287 -0.142 0.000 0.933 150 K CB -0.207 32.264 32.500 -0.048 0.000 0.714 150 K HN 0.324 nan 8.250 nan 0.000 0.438 151 R N 1.122 121.574 120.500 -0.080 0.000 2.081 151 R HA -0.106 4.231 4.340 -0.005 0.000 0.235 151 R C 2.137 178.405 176.300 -0.052 0.000 1.131 151 R CA 1.512 57.584 56.100 -0.048 0.000 0.960 151 R CB -0.425 29.857 30.300 -0.030 0.000 0.856 151 R HN 0.302 nan 8.270 nan 0.000 0.436 152 I N -0.288 120.233 120.570 -0.082 0.000 2.233 152 I HA -0.050 4.117 4.170 -0.005 0.000 0.243 152 I C 0.877 176.948 176.117 -0.076 0.000 1.093 152 I CA 1.100 62.358 61.300 -0.070 0.000 1.380 152 I CB -0.281 37.671 38.000 -0.081 0.000 1.067 152 I HN 0.432 nan 8.210 nan 0.000 0.413 153 G N 0.192 108.911 108.800 -0.134 0.000 3.338 153 G HA2 -0.216 3.741 3.960 -0.005 0.000 0.686 153 G HA3 -0.216 3.741 3.960 -0.005 0.000 0.686 153 G C -0.640 174.222 174.900 -0.062 0.000 1.053 153 G CA -0.916 44.133 45.100 -0.085 0.000 0.852 153 G HN 0.127 nan 8.290 nan 0.000 0.545 154 Y N 2.755 123.067 120.300 0.019 0.000 2.480 154 Y HA 0.377 4.924 4.550 -0.005 0.000 0.338 154 Y C -0.431 175.491 175.900 0.037 0.000 1.220 154 Y CA -0.442 57.673 58.100 0.025 0.000 1.430 154 Y CB 0.649 39.118 38.460 0.014 0.000 1.311 154 Y HN 0.561 nan 8.280 nan 0.000 0.575 155 P HA 0.212 nan 4.420 nan 0.000 0.277 155 P C -1.043 176.418 177.300 0.268 0.000 1.240 155 P CA -0.265 63.016 63.100 0.302 0.000 0.798 155 P CB 1.424 33.281 31.700 0.261 0.000 0.979 156 V N -0.264 119.799 119.914 0.248 0.000 3.126 156 V HA 0.708 4.825 4.120 -0.005 0.000 0.314 156 V C -0.471 175.669 176.094 0.076 0.000 1.138 156 V CA -1.156 61.226 62.300 0.136 0.000 1.034 156 V CB 2.074 33.918 31.823 0.035 0.000 1.075 156 V HN 0.562 nan 8.190 nan 0.000 0.442 157 I N 1.600 122.195 120.570 0.042 0.000 2.533 157 I HA 0.548 4.716 4.170 -0.005 0.000 0.290 157 I C -1.301 174.764 176.117 -0.087 0.000 1.056 157 I CA -0.891 60.388 61.300 -0.035 0.000 1.057 157 I CB 1.751 39.766 38.000 0.024 0.000 1.240 157 I HN 0.576 nan 8.210 nan 0.000 0.423 158 I N 7.076 127.580 120.570 -0.108 0.000 2.342 158 I HA 0.399 4.566 4.170 -0.005 0.000 0.291 158 I C -0.250 175.734 176.117 -0.221 0.000 1.010 158 I CA -0.402 60.812 61.300 -0.144 0.000 1.308 158 I CB 0.853 38.808 38.000 -0.075 0.000 1.400 158 I HN 0.527 nan 8.210 nan 0.000 0.488 159 K N 4.104 124.257 120.400 -0.413 0.000 2.422 159 K HA 0.732 5.049 4.320 -0.005 0.000 0.251 159 K C -0.698 175.687 176.600 -0.358 0.000 0.933 159 K CA -0.755 55.242 56.287 -0.484 0.000 0.798 159 K CB 2.670 34.670 32.500 -0.834 0.000 1.238 159 K HN 0.675 nan 8.250 nan 0.000 0.428 160 A N 1.173 123.934 122.820 -0.099 0.000 2.409 160 A HA 0.119 4.436 4.320 -0.005 0.000 0.267 160 A C 1.159 178.802 177.584 0.099 0.000 1.127 160 A CA -0.130 51.937 52.037 0.050 0.000 0.795 160 A CB 0.898 20.001 19.000 0.171 0.000 1.061 160 A HN 0.778 nan 8.150 nan 0.000 0.502 161 S N 2.222 118.032 115.700 0.183 0.000 2.423 161 S HA -0.060 4.407 4.470 -0.005 0.000 0.231 161 S C 1.668 176.242 174.600 -0.043 0.000 1.014 161 S CA 1.822 60.117 58.200 0.158 0.000 0.965 161 S CB -0.229 63.039 63.200 0.113 0.000 0.785 161 S HN 1.048 nan 8.310 nan 0.000 0.495 162 G N -0.061 108.641 108.800 -0.164 0.000 3.042 162 G HA2 0.431 4.388 3.960 -0.005 0.000 0.212 162 G HA3 0.431 4.388 3.960 -0.005 0.000 0.212 162 G C 0.605 174.842 174.900 -1.105 0.000 1.166 162 G CA 0.255 45.106 45.100 -0.415 0.000 0.767 162 G HN 0.586 nan 8.290 nan 0.000 0.546 163 G N -0.741 107.524 108.800 -0.892 0.000 2.504 163 G HA2 0.616 4.573 3.960 -0.005 0.000 0.257 163 G HA3 0.616 4.573 3.960 -0.005 0.000 0.257 163 G C 0.201 174.879 174.900 -0.370 0.000 1.451 163 G CA 0.012 44.624 45.100 -0.814 0.000 1.059 163 G HN 1.150 nan 8.290 nan 0.000 0.550 164 G N -4.124 104.563 108.800 -0.189 0.000 2.345 164 G HA2 0.491 4.448 3.960 -0.005 0.000 0.310 164 G HA3 0.491 4.448 3.960 -0.005 0.000 0.310 164 G C 0.448 175.289 174.900 -0.098 0.000 1.476 164 G CA 0.392 45.417 45.100 -0.125 0.000 0.978 164 G HN 2.188 nan 8.290 nan 0.000 0.656 165 G N -0.916 107.825 108.800 -0.100 0.000 2.356 165 G HA2 0.339 4.296 3.960 -0.005 0.000 0.296 165 G HA3 0.339 4.296 3.960 -0.005 0.000 0.296 165 G C 2.146 176.932 174.900 -0.190 0.000 1.022 165 G CA 1.519 46.565 45.100 -0.090 0.000 0.961 165 G HN 2.952 nan 8.290 nan 0.000 0.510 166 G N -2.653 105.953 108.800 -0.324 0.000 2.184 166 G HA2 0.184 4.141 3.960 -0.005 0.000 0.264 166 G HA3 0.184 4.141 3.960 -0.005 0.000 0.264 166 G C 0.581 175.200 174.900 -0.469 0.000 0.975 166 G CA 1.621 46.279 45.100 -0.737 0.000 0.642 166 G HN 2.229 nan 8.290 nan 0.000 0.536 167 R N 0.250 120.649 120.500 -0.168 0.000 2.265 167 R HA 0.851 5.188 4.340 -0.005 0.000 0.319 167 R C 1.355 177.712 176.300 0.095 0.000 1.006 167 R CA 0.680 56.788 56.100 0.013 0.000 0.880 167 R CB 0.699 31.069 30.300 0.117 0.000 1.077 167 R HN 2.206 nan 8.270 nan 0.000 0.454 168 G N 1.728 110.600 108.800 0.120 0.000 2.414 168 G HA2 -0.007 3.950 3.960 -0.005 0.000 0.256 168 G HA3 -0.007 3.950 3.960 -0.005 0.000 0.256 168 G C -0.080 174.837 174.900 0.028 0.000 1.128 168 G CA 0.288 45.485 45.100 0.161 0.000 0.944 168 G HN 1.732 nan 8.290 nan 0.000 0.500 169 M N -1.787 117.804 119.600 -0.014 0.000 2.578 169 M HA 0.881 5.359 4.480 -0.005 0.000 0.276 169 M C -0.972 175.297 176.300 -0.050 0.000 1.245 169 M CA -1.338 53.926 55.300 -0.060 0.000 0.871 169 M CB 2.248 34.796 32.600 -0.087 0.000 1.722 169 M HN 0.225 nan 8.290 nan 0.000 0.473 170 R N 1.680 122.133 120.500 -0.078 0.000 2.508 170 R HA 0.603 4.940 4.340 -0.005 0.000 0.283 170 R C -2.049 174.169 176.300 -0.136 0.000 1.120 170 R CA -0.553 55.495 56.100 -0.087 0.000 0.958 170 R CB 2.383 32.647 30.300 -0.061 0.000 1.215 170 R HN 0.755 nan 8.270 nan 0.000 0.427 171 V N 4.734 124.517 119.914 -0.219 0.000 2.572 171 V HA 0.206 4.323 4.120 -0.005 0.000 0.291 171 V C -0.038 175.944 176.094 -0.188 0.000 1.039 171 V CA -0.166 61.925 62.300 -0.348 0.000 1.055 171 V CB 1.344 32.782 31.823 -0.641 0.000 0.969 171 V HN 0.434 nan 8.190 nan 0.000 0.482 172 V N 6.587 126.438 119.914 -0.105 0.000 2.487 172 V HA 0.454 4.571 4.120 -0.005 0.000 0.298 172 V C 0.671 176.763 176.094 -0.003 0.000 1.028 172 V CA -0.638 61.648 62.300 -0.024 0.000 0.860 172 V CB 1.555 33.430 31.823 0.086 0.000 0.991 172 V HN 0.840 nan 8.190 nan 0.000 0.427 173 R N 2.573 122.987 120.500 -0.143 0.000 2.307 173 R HA 0.447 4.784 4.340 -0.005 0.000 0.200 173 R C 0.718 176.658 176.300 -0.599 0.000 0.893 173 R CA 0.488 56.463 56.100 -0.209 0.000 1.042 173 R CB 1.244 31.467 30.300 -0.129 0.000 1.059 173 R HN 0.800 nan 8.270 nan 0.000 0.530 174 G N -0.437 107.884 108.800 -0.797 0.000 2.646 174 G HA2 0.098 4.055 3.960 -0.005 0.000 0.291 174 G HA3 0.098 4.055 3.960 -0.005 0.000 0.291 174 G C -0.781 173.749 174.900 -0.617 0.000 1.445 174 G CA -0.585 43.920 45.100 -0.993 0.000 0.814 174 G HN -0.229 nan 8.290 nan 0.000 0.495 175 D N 0.350 120.554 120.400 -0.326 0.000 2.158 175 D HA -0.165 4.472 4.640 -0.005 0.000 0.197 175 D C 2.693 178.974 176.300 -0.032 0.000 0.995 175 D CA 1.809 55.806 54.000 -0.005 0.000 0.846 175 D CB -0.183 40.654 40.800 0.061 0.000 0.941 175 D HN 0.517 nan 8.370 nan 0.000 0.456 176 A N 0.552 123.327 122.820 -0.076 0.000 1.948 176 A HA -0.217 4.100 4.320 -0.005 0.000 0.220 176 A C 1.950 179.505 177.584 -0.048 0.000 1.177 176 A CA 1.672 53.677 52.037 -0.054 0.000 0.636 176 A CB -0.341 18.621 19.000 -0.063 0.000 0.815 176 A HN 0.130 nan 8.150 nan 0.000 0.449 177 E N -1.238 118.921 120.200 -0.068 0.000 2.452 177 E HA 0.139 4.486 4.350 -0.005 0.000 0.197 177 E C 1.577 178.165 176.600 -0.021 0.000 1.022 177 E CA -0.074 56.295 56.400 -0.051 0.000 0.890 177 E CB -0.042 29.613 29.700 -0.075 0.000 0.918 177 E HN 0.465 nan 8.360 nan 0.000 0.496 178 L N 0.973 122.200 121.223 0.006 0.000 1.970 178 L HA -0.206 4.131 4.340 -0.005 0.000 0.212 178 L C 2.082 178.970 176.870 0.031 0.000 1.071 178 L CA 2.259 57.130 54.840 0.052 0.000 0.751 178 L CB -0.834 41.298 42.059 0.121 0.000 0.889 178 L HN 0.159 nan 8.230 nan 0.000 0.432 179 A N -1.386 121.448 122.820 0.023 0.000 1.883 179 A HA -0.304 4.013 4.320 -0.005 0.000 0.217 179 A C 2.330 179.918 177.584 0.007 0.000 1.186 179 A CA 2.001 54.048 52.037 0.016 0.000 0.624 179 A CB -0.799 18.209 19.000 0.013 0.000 0.822 179 A HN 0.660 nan 8.150 nan 0.000 0.444 180 Q N -0.485 119.315 119.800 -0.000 0.000 2.124 180 Q HA -0.130 4.207 4.340 -0.005 0.000 0.202 180 Q C 2.304 178.299 176.000 -0.008 0.000 0.977 180 Q CA 1.666 57.466 55.803 -0.006 0.000 0.850 180 Q CB -0.095 28.635 28.738 -0.012 0.000 0.901 180 Q HN 0.641 nan 8.270 nan 0.000 0.429 181 S N 0.449 116.143 115.700 -0.010 0.000 2.368 181 S HA -0.107 4.360 4.470 -0.005 0.000 0.224 181 S C 1.848 176.442 174.600 -0.010 0.000 1.029 181 S CA 0.989 59.180 58.200 -0.015 0.000 0.988 181 S CB -0.159 63.030 63.200 -0.019 0.000 0.838 181 S HN 0.347 nan 8.310 nan 0.000 0.462 182 I N 0.848 121.418 120.570 -0.000 0.000 2.179 182 I HA -0.175 3.992 4.170 -0.005 0.000 0.242 182 I C 2.681 178.801 176.117 0.005 0.000 1.088 182 I CA 1.086 62.388 61.300 0.003 0.000 1.357 182 I CB -0.427 37.581 38.000 0.013 0.000 1.051 182 I HN 0.273 nan 8.210 nan 0.000 0.409 183 S N 0.522 116.225 115.700 0.005 0.000 2.370 183 S HA -0.216 4.252 4.470 -0.005 0.000 0.226 183 S C 2.140 176.741 174.600 0.002 0.000 1.033 183 S CA 1.561 59.764 58.200 0.005 0.000 1.011 183 S CB -0.165 63.037 63.200 0.003 0.000 0.852 183 S HN 0.271 nan 8.310 nan 0.000 0.457 184 M N 0.346 119.944 119.600 -0.004 0.000 2.132 184 M HA -0.084 4.393 4.480 -0.005 0.000 0.263 184 M C 2.256 178.553 176.300 -0.005 0.000 1.065 184 M CA 1.659 56.955 55.300 -0.008 0.000 1.122 184 M CB -0.760 31.833 32.600 -0.013 0.000 1.365 184 M HN 0.352 nan 8.290 nan 0.000 0.411 185 T N -0.080 114.472 114.554 -0.002 0.000 2.746 185 T HA -0.106 4.241 4.350 -0.005 0.000 0.267 185 T C 1.837 176.553 174.700 0.026 0.000 1.039 185 T CA 1.016 63.120 62.100 0.006 0.000 1.142 185 T CB -0.273 68.589 68.868 -0.009 0.000 0.866 185 T HN 0.363 nan 8.240 nan 0.000 0.444 186 R N 0.933 121.447 120.500 0.024 0.000 2.080 186 R HA -0.024 4.313 4.340 -0.005 0.000 0.236 186 R C 2.892 179.208 176.300 0.027 0.000 1.137 186 R CA 1.451 57.572 56.100 0.035 0.000 0.943 186 R CB -0.626 29.691 30.300 0.028 0.000 0.846 186 R HN 0.400 nan 8.270 nan 0.000 0.431 187 A N 1.264 124.089 122.820 0.009 0.000 1.877 187 A HA -0.208 4.109 4.320 -0.005 0.000 0.216 187 A C 1.971 179.541 177.584 -0.023 0.000 1.186 187 A CA 1.471 53.505 52.037 -0.005 0.000 0.620 187 A CB -0.422 18.573 19.000 -0.009 0.000 0.822 187 A HN 0.345 nan 8.150 nan 0.000 0.443 188 E N -0.494 119.690 120.200 -0.027 0.000 2.077 188 E HA -0.134 4.213 4.350 -0.005 0.000 0.193 188 E C 2.338 178.868 176.600 -0.117 0.000 0.989 188 E CA 0.980 57.342 56.400 -0.064 0.000 0.800 188 E CB -0.259 29.419 29.700 -0.036 0.000 0.746 188 E HN 0.621 nan 8.360 nan 0.000 0.452 189 A N 1.510 124.323 122.820 -0.012 0.000 1.898 189 A HA -0.205 4.112 4.320 -0.005 0.000 0.216 189 A C 2.040 179.643 177.584 0.032 0.000 1.181 189 A CA 1.487 53.583 52.037 0.098 0.000 0.620 189 A CB -0.323 18.836 19.000 0.265 0.000 0.819 189 A HN 0.052 nan 8.150 nan 0.000 0.442 190 K N -0.279 120.134 120.400 0.020 0.000 2.026 190 K HA -0.111 4.207 4.320 -0.005 0.000 0.208 190 K C 2.175 178.750 176.600 -0.042 0.000 1.048 190 K CA 1.278 57.573 56.287 0.014 0.000 0.929 190 K CB -0.324 32.184 32.500 0.014 0.000 0.713 190 K HN 0.363 nan 8.250 nan 0.000 0.439 191 A N 0.793 123.560 122.820 -0.087 0.000 1.898 191 A HA -0.076 4.241 4.320 -0.005 0.000 0.216 191 A C 2.261 179.733 177.584 -0.186 0.000 1.181 191 A CA 1.901 53.872 52.037 -0.109 0.000 0.620 191 A CB -0.664 18.276 19.000 -0.100 0.000 0.819 191 A HN 0.486 nan 8.150 nan 0.000 0.442 192 A N -1.480 121.114 122.820 -0.377 0.000 1.903 192 A HA 0.273 4.590 4.320 -0.005 0.000 0.213 192 A C 1.602 178.831 177.584 -0.593 0.000 1.185 192 A CA 1.233 52.884 52.037 -0.642 0.000 0.628 192 A CB -0.381 17.942 19.000 -1.129 0.000 0.830 192 A HN 0.548 nan 8.150 nan 0.000 0.446 193 F N -1.469 118.492 119.950 0.019 0.000 2.706 193 F HA 0.286 4.810 4.527 -0.005 0.000 0.313 193 F C 1.105 176.919 175.800 0.023 0.000 1.096 193 F CA 0.335 58.349 58.000 0.023 0.000 1.219 193 F CB 0.232 39.247 39.000 0.025 0.000 1.051 193 F HN -0.001 nan 8.300 nan 0.000 0.568 194 S N 1.690 117.452 115.700 0.104 0.000 3.641 194 S HA -0.267 4.200 4.470 -0.005 0.000 0.346 194 S C -0.360 174.302 174.600 0.103 0.000 1.074 194 S CA 0.937 59.184 58.200 0.078 0.000 1.026 194 S CB -1.549 61.688 63.200 0.062 0.000 0.908 194 S HN 0.617 nan 8.310 nan 0.000 0.479 195 N N 0.908 119.695 118.700 0.144 0.000 2.599 195 N HA 0.290 5.027 4.740 -0.005 0.000 0.283 195 N C -0.331 175.268 175.510 0.148 0.000 1.160 195 N CA -0.329 52.801 53.050 0.134 0.000 0.869 195 N CB 1.177 39.748 38.487 0.140 0.000 1.448 195 N HN 0.093 nan 8.380 nan 0.000 0.535 196 D N 2.868 123.328 120.400 0.100 0.000 2.349 196 D HA -0.013 4.625 4.640 -0.005 0.000 0.224 196 D C 0.489 176.844 176.300 0.090 0.000 1.029 196 D CA -0.030 54.024 54.000 0.089 0.000 0.879 196 D CB -0.155 40.680 40.800 0.058 0.000 0.906 196 D HN 0.550 nan 8.370 nan 0.000 0.528 197 M N 1.710 121.368 119.600 0.097 0.000 2.246 197 M HA 0.140 4.617 4.480 -0.005 0.000 0.350 197 M C -0.563 175.812 176.300 0.124 0.000 1.406 197 M CA -0.137 55.221 55.300 0.097 0.000 1.089 197 M CB 0.656 33.308 32.600 0.087 0.000 1.782 197 M HN -0.010 nan 8.290 nan 0.000 0.457 198 V N 3.961 123.947 119.914 0.121 0.000 3.001 198 V HA 0.806 4.923 4.120 -0.005 0.000 0.314 198 V C -1.338 174.871 176.094 0.192 0.000 1.099 198 V CA -0.830 61.538 62.300 0.113 0.000 0.989 198 V CB 1.600 33.443 31.823 0.034 0.000 1.040 198 V HN 0.916 nan 8.190 nan 0.000 0.434 199 Y N 1.023 121.334 120.300 0.019 0.000 2.638 199 Y HA 0.853 5.400 4.550 -0.005 0.000 0.339 199 Y C -0.582 175.329 175.900 0.019 0.000 1.084 199 Y CA -1.497 56.614 58.100 0.018 0.000 1.068 199 Y CB 2.253 40.724 38.460 0.019 0.000 1.294 199 Y HN 0.858 nan 8.280 nan 0.000 0.480 200 M N 1.860 121.537 119.600 0.128 0.000 2.456 200 M HA 0.489 4.967 4.480 -0.005 0.000 0.324 200 M C -1.574 174.783 176.300 0.095 0.000 1.124 200 M CA -0.285 55.030 55.300 0.024 0.000 0.959 200 M CB 2.193 34.807 32.600 0.024 0.000 1.692 200 M HN 0.996 nan 8.290 nan 0.000 0.444 201 E N 2.004 122.226 120.200 0.037 0.000 2.367 201 E HA 0.307 4.654 4.350 -0.005 0.000 0.273 201 E C -1.668 174.962 176.600 0.051 0.000 0.903 201 E CA -0.828 55.620 56.400 0.080 0.000 0.764 201 E CB 2.543 32.302 29.700 0.097 0.000 1.252 201 E HN 0.587 nan 8.360 nan 0.000 0.446 202 K N 2.025 122.444 120.400 0.032 0.000 2.412 202 K HA 0.023 4.341 4.320 -0.005 0.000 0.281 202 K C -1.265 175.364 176.600 0.048 0.000 1.027 202 K CA 0.035 56.330 56.287 0.012 0.000 0.989 202 K CB 0.367 32.836 32.500 -0.052 0.000 0.935 202 K HN 0.440 nan 8.250 nan 0.000 0.475 203 Y N 5.720 125.999 120.300 -0.035 0.000 2.350 203 Y HA 0.256 4.803 4.550 -0.005 0.000 0.340 203 Y C -0.832 175.048 175.900 -0.034 0.000 1.006 203 Y CA -0.805 57.282 58.100 -0.022 0.000 1.166 203 Y CB 0.566 39.032 38.460 0.010 0.000 1.168 203 Y HN 0.425 nan 8.280 nan 0.000 0.502 204 L N 6.608 127.490 121.223 -0.568 0.000 2.265 204 L HA 0.198 4.535 4.340 -0.005 0.000 0.288 204 L C 0.955 177.440 176.870 -0.641 0.000 1.058 204 L CA -0.244 54.312 54.840 -0.473 0.000 0.809 204 L CB 1.472 43.328 42.059 -0.339 0.000 1.179 204 L HN 0.723 nan 8.230 nan 0.000 0.429 205 E N 2.467 122.454 120.200 -0.355 0.000 2.028 205 E HA -0.116 4.231 4.350 -0.005 0.000 0.191 205 E C 0.161 176.760 176.600 -0.002 0.000 0.988 205 E CA 1.544 57.833 56.400 -0.185 0.000 0.799 205 E CB 0.218 29.887 29.700 -0.051 0.000 0.755 205 E HN 0.616 nan 8.360 nan 0.000 0.447 206 N N 0.545 119.246 118.700 0.002 0.000 2.757 206 N HA 0.207 4.944 4.740 -0.005 0.000 0.296 206 N C -2.701 172.818 175.510 0.015 0.000 1.874 206 N CA -0.951 52.150 53.050 0.085 0.000 0.885 206 N CB 1.678 40.221 38.487 0.093 0.000 1.242 206 N HN 0.125 nan 8.380 nan 0.000 0.488 207 P HA 0.301 nan 4.420 nan 0.000 0.278 207 P C -0.642 176.679 177.300 0.035 0.000 1.266 207 P CA -0.422 62.674 63.100 -0.006 0.000 0.807 207 P CB 1.540 33.229 31.700 -0.019 0.000 1.094 208 R N -0.649 119.928 120.500 0.128 0.000 2.532 208 R HA 0.352 4.689 4.340 -0.005 0.000 0.295 208 R C 0.179 176.640 176.300 0.269 0.000 0.968 208 R CA -0.603 55.608 56.100 0.186 0.000 0.916 208 R CB 0.955 31.397 30.300 0.237 0.000 1.124 208 R HN 0.623 nan 8.270 nan 0.000 0.463 209 H N 2.500 121.646 119.070 0.126 0.000 2.820 209 H HA 0.286 4.839 4.556 -0.004 0.000 0.278 209 H C -1.027 174.401 175.328 0.167 0.000 1.142 209 H CA -0.642 55.492 56.048 0.144 0.000 1.346 209 H CB 0.560 30.377 29.762 0.093 0.000 1.438 209 H HN 0.129 nan 8.280 nan 0.000 0.473 210 V N 6.489 126.652 119.914 0.416 0.000 2.417 210 V HA 0.178 4.295 4.120 -0.005 0.000 0.291 210 V C -0.366 175.972 176.094 0.407 0.000 1.024 210 V CA -0.670 61.811 62.300 0.302 0.000 0.861 210 V CB 1.526 33.496 31.823 0.245 0.000 0.985 210 V HN 0.838 nan 8.190 nan 0.000 0.436 211 E N 5.356 125.700 120.200 0.240 0.000 2.266 211 E HA 0.637 4.984 4.350 -0.005 0.000 0.268 211 E C -1.465 175.272 176.600 0.229 0.000 0.879 211 E CA -0.950 55.619 56.400 0.281 0.000 0.762 211 E CB 2.495 32.272 29.700 0.129 0.000 1.199 211 E HN 0.373 nan 8.360 nan 0.000 0.422 212 I N 2.415 123.175 120.570 0.317 0.000 2.331 212 I HA 0.148 4.315 4.170 -0.005 0.000 0.292 212 I C -0.032 176.230 176.117 0.241 0.000 0.998 212 I CA -0.630 60.805 61.300 0.225 0.000 1.267 212 I CB 1.132 39.231 38.000 0.166 0.000 1.386 212 I HN 0.715 nan 8.210 nan 0.000 0.476 213 Q N 6.366 126.272 119.800 0.176 0.000 2.267 213 Q HA 0.494 4.831 4.340 -0.005 0.000 0.255 213 Q C -0.886 175.227 176.000 0.189 0.000 0.923 213 Q CA -0.299 55.601 55.803 0.163 0.000 0.925 213 Q CB 1.324 30.134 28.738 0.119 0.000 1.195 213 Q HN 0.541 nan 8.270 nan 0.000 0.417 214 V N 1.813 121.844 119.914 0.195 0.000 3.074 214 V HA 0.783 4.901 4.120 -0.005 0.000 0.314 214 V C -1.050 175.144 176.094 0.166 0.000 1.117 214 V CA -1.034 61.385 62.300 0.198 0.000 1.014 214 V CB 2.014 34.000 31.823 0.272 0.000 1.057 214 V HN 0.761 nan 8.190 nan 0.000 0.438 215 L N 2.096 123.413 121.223 0.157 0.000 2.464 215 L HA 0.903 5.240 4.340 -0.005 0.000 0.266 215 L C -0.395 176.566 176.870 0.151 0.000 0.965 215 L CA -0.603 54.323 54.840 0.143 0.000 0.833 215 L CB 2.109 44.214 42.059 0.077 0.000 1.296 215 L HN 1.103 nan 8.230 nan 0.000 0.405 216 A N 1.732 124.656 122.820 0.173 0.000 2.398 216 A HA 0.716 5.033 4.320 -0.005 0.000 0.301 216 A C -1.317 176.307 177.584 0.066 0.000 1.041 216 A CA -0.652 51.469 52.037 0.140 0.000 0.711 216 A CB 1.480 20.619 19.000 0.231 0.000 1.240 216 A HN 0.716 nan 8.150 nan 0.000 0.420 217 D N 0.915 121.339 120.400 0.040 0.000 2.529 217 D HA 0.493 5.130 4.640 -0.005 0.000 0.273 217 D C 1.037 177.339 176.300 0.004 0.000 1.197 217 D CA 0.092 54.100 54.000 0.013 0.000 1.070 217 D CB 0.568 41.374 40.800 0.010 0.000 1.134 217 D HN 0.412 nan 8.370 nan 0.000 0.590 218 G N -1.689 107.109 108.800 -0.005 0.000 3.088 218 G HA2 -0.050 3.907 3.960 -0.005 0.000 0.212 218 G HA3 -0.050 3.907 3.960 -0.005 0.000 0.212 218 G C 0.684 175.584 174.900 -0.001 0.000 1.173 218 G CA -0.071 45.025 45.100 -0.007 0.000 0.779 218 G HN 0.421 nan 8.290 nan 0.000 0.540 219 Q N -0.763 119.040 119.800 0.004 0.000 2.219 219 Q HA 0.334 4.672 4.340 -0.005 0.000 0.209 219 Q C 1.581 177.585 176.000 0.007 0.000 0.854 219 Q CA 0.302 56.108 55.803 0.004 0.000 0.960 219 Q CB 0.849 29.589 28.738 0.004 0.000 1.116 219 Q HN 0.393 nan 8.270 nan 0.000 0.500 220 G N 0.819 109.627 108.800 0.012 0.000 2.176 220 G HA2 -0.205 3.752 3.960 -0.005 0.000 0.232 220 G HA3 -0.205 3.752 3.960 -0.005 0.000 0.232 220 G C -0.130 174.783 174.900 0.021 0.000 0.986 220 G CA -0.401 44.709 45.100 0.017 0.000 0.643 220 G HN 0.273 nan 8.290 nan 0.000 0.522 221 N N 1.159 119.872 118.700 0.021 0.000 2.499 221 N HA 0.617 5.354 4.740 -0.005 0.000 0.281 221 N C -0.040 175.495 175.510 0.041 0.000 1.098 221 N CA 0.807 53.870 53.050 0.021 0.000 0.979 221 N CB 1.697 40.190 38.487 0.010 0.000 1.121 221 N HN 0.980 nan 8.380 nan 0.000 0.466 222 A N 2.268 125.115 122.820 0.044 0.000 2.429 222 A HA 0.600 4.917 4.320 -0.005 0.000 0.289 222 A C -0.375 177.243 177.584 0.056 0.000 1.043 222 A CA -0.787 51.295 52.037 0.073 0.000 0.722 222 A CB 0.592 19.650 19.000 0.096 0.000 1.243 222 A HN 0.705 nan 8.150 nan 0.000 0.415 223 I N -0.291 120.311 120.570 0.052 0.000 2.785 223 I HA 0.892 5.059 4.170 -0.005 0.000 0.302 223 I C -0.855 175.298 176.117 0.061 0.000 1.069 223 I CA -1.260 60.037 61.300 -0.005 0.000 1.045 223 I CB 2.064 40.010 38.000 -0.089 0.000 1.236 223 I HN 0.690 nan 8.210 nan 0.000 0.429 224 Y N 3.010 123.295 120.300 -0.026 0.000 2.360 224 Y HA 0.788 5.335 4.550 -0.004 0.000 0.337 224 Y C -1.192 174.695 175.900 -0.021 0.000 1.039 224 Y CA -1.496 56.589 58.100 -0.024 0.000 1.109 224 Y CB 1.329 39.746 38.460 -0.071 0.000 1.201 224 Y HN 0.475 nan 8.280 nan 0.000 0.458 225 L N 5.164 126.445 121.223 0.096 0.000 2.709 225 L HA 0.668 5.005 4.340 -0.005 0.000 0.236 225 L C 0.657 177.578 176.870 0.085 0.000 1.266 225 L CA 0.228 55.084 54.840 0.026 0.000 0.987 225 L CB -0.173 41.899 42.059 0.022 0.000 1.306 225 L HN 1.149 nan 8.230 nan 0.000 0.467 226 A N 0.661 123.572 122.820 0.151 0.000 6.069 226 A HA -0.143 4.174 4.320 -0.005 0.000 0.278 226 A C 0.406 178.042 177.584 0.087 0.000 2.017 226 A CA 1.340 53.456 52.037 0.131 0.000 0.717 226 A CB -0.629 18.411 19.000 0.066 0.000 1.159 226 A HN 0.628 nan 8.150 nan 0.000 0.378 227 E N 0.442 120.666 120.200 0.041 0.000 2.378 227 E HA 0.801 5.148 4.350 -0.005 0.000 0.265 227 E C -0.639 175.969 176.600 0.014 0.000 0.932 227 E CA -0.883 55.537 56.400 0.033 0.000 0.795 227 E CB 1.279 30.985 29.700 0.010 0.000 1.296 227 E HN 0.775 nan 8.360 nan 0.000 0.438 228 R N 0.297 120.810 120.500 0.021 0.000 2.686 228 R HA 0.368 4.705 4.340 -0.005 0.000 0.286 228 R C -1.052 175.249 176.300 0.002 0.000 0.969 228 R CA -0.869 55.229 56.100 -0.004 0.000 0.898 228 R CB 1.575 31.869 30.300 -0.010 0.000 1.183 228 R HN 0.515 nan 8.270 nan 0.000 0.456 229 D N 1.732 122.135 120.400 0.004 0.000 2.329 229 D HA 0.186 4.823 4.640 -0.005 0.000 0.232 229 D C -0.315 175.995 176.300 0.016 0.000 1.088 229 D CA -0.386 53.631 54.000 0.028 0.000 0.835 229 D CB 1.195 42.026 40.800 0.053 0.000 1.078 229 D HN 0.550 nan 8.370 nan 0.000 0.495 230 C N 2.731 122.008 119.300 -0.039 0.000 2.742 230 C HA 0.180 4.637 4.460 -0.005 0.000 0.283 230 C C 2.050 177.062 174.990 0.038 0.000 1.451 230 C CA -0.433 58.543 59.018 -0.069 0.000 1.785 230 C CB -1.203 26.378 27.740 -0.265 0.000 2.664 230 C HN 0.548 nan 8.230 nan 0.000 0.544 231 S N 1.203 116.967 115.700 0.107 0.000 2.399 231 S HA -0.108 4.360 4.470 -0.005 0.000 0.231 231 S C 1.022 175.696 174.600 0.122 0.000 1.022 231 S CA 0.938 59.222 58.200 0.140 0.000 0.983 231 S CB -0.247 63.035 63.200 0.137 0.000 0.803 231 S HN 0.614 nan 8.310 nan 0.000 0.480 232 M N 3.249 122.922 119.600 0.122 0.000 2.869 232 M HA 0.138 4.615 4.480 -0.005 0.000 0.299 232 M C -0.392 175.945 176.300 0.061 0.000 1.508 232 M CA -0.203 55.162 55.300 0.109 0.000 1.551 232 M CB -1.024 31.632 32.600 0.092 0.000 1.384 232 M HN 0.251 nan 8.290 nan 0.000 0.491 233 Q N 1.910 121.740 119.800 0.050 0.000 2.495 233 Q HA 0.714 5.051 4.340 -0.005 0.000 0.287 233 Q C -1.180 174.794 176.000 -0.043 0.000 1.078 233 Q CA -0.957 54.854 55.803 0.014 0.000 0.793 233 Q CB 1.584 30.354 28.738 0.053 0.000 1.459 233 Q HN 0.507 nan 8.270 nan 0.000 0.422 234 R N 0.233 120.674 120.500 -0.098 0.000 2.514 234 R HA 0.632 4.969 4.340 -0.005 0.000 0.296 234 R C -0.793 175.381 176.300 -0.210 0.000 1.012 234 R CA 0.360 56.344 56.100 -0.193 0.000 0.897 234 R CB 1.184 31.292 30.300 -0.320 0.000 1.184 234 R HN 1.133 nan 8.270 nan 0.000 0.440 235 R N 3.071 123.415 120.500 -0.261 0.000 3.322 235 R HA -0.232 4.105 4.340 -0.005 0.000 0.253 235 R C 0.117 176.253 176.300 -0.273 0.000 0.987 235 R CA 2.180 58.087 56.100 -0.322 0.000 0.666 235 R CB -3.323 26.860 30.300 -0.196 0.000 1.072 235 R HN 1.239 nan 8.270 nan 0.000 0.447 236 H N -3.368 115.700 119.070 -0.003 0.000 3.415 236 H HA -0.181 4.372 4.556 -0.005 0.000 0.213 236 H C 0.186 175.521 175.328 0.012 0.000 1.091 236 H CA 1.428 57.484 56.048 0.012 0.000 1.182 236 H CB -1.069 28.703 29.762 0.016 0.000 1.160 236 H HN 0.905 nan 8.280 nan 0.000 0.319 237 Q N 1.513 121.338 119.800 0.042 0.000 2.347 237 Q HA 0.307 4.644 4.340 -0.005 0.000 0.262 237 Q C -0.272 175.735 176.000 0.013 0.000 0.980 237 Q CA -0.670 55.148 55.803 0.025 0.000 0.867 237 Q CB 1.530 30.269 28.738 0.002 0.000 1.242 237 Q HN 0.227 nan 8.270 nan 0.000 0.453 238 K N 1.271 121.684 120.400 0.023 0.000 2.448 238 K HA 0.042 4.359 4.320 -0.005 0.000 0.278 238 K C 0.293 176.895 176.600 0.003 0.000 1.009 238 K CA -0.071 56.225 56.287 0.014 0.000 0.995 238 K CB 0.946 33.443 32.500 -0.006 0.000 0.917 238 K HN 0.367 nan 8.250 nan 0.000 0.481 239 V N 2.184 122.102 119.914 0.007 0.000 2.996 239 V HA 0.041 4.158 4.120 -0.005 0.000 0.235 239 V C -0.022 176.072 176.094 0.000 0.000 1.205 239 V CA 0.198 62.503 62.300 0.008 0.000 1.225 239 V CB 1.151 32.978 31.823 0.007 0.000 0.995 239 V HN 0.445 nan 8.190 nan 0.000 0.484 240 V N 1.164 121.076 119.914 -0.002 0.000 2.656 240 V HA 0.619 4.736 4.120 -0.005 0.000 0.307 240 V C -1.184 174.935 176.094 0.041 0.000 1.051 240 V CA -0.561 61.740 62.300 0.002 0.000 0.893 240 V CB 1.983 33.765 31.823 -0.069 0.000 0.999 240 V HN 0.475 nan 8.190 nan 0.000 0.426 241 E N 2.601 122.829 120.200 0.047 0.000 2.343 241 E HA 0.749 5.096 4.350 -0.005 0.000 0.270 241 E C -1.061 175.583 176.600 0.074 0.000 0.895 241 E CA -0.864 55.561 56.400 0.042 0.000 0.767 241 E CB 2.546 32.240 29.700 -0.009 0.000 1.248 241 E HN 0.868 nan 8.360 nan 0.000 0.440 242 E N 0.135 120.374 120.200 0.065 0.000 2.413 242 E HA 0.848 5.195 4.350 -0.005 0.000 0.277 242 E C -1.558 175.000 176.600 -0.070 0.000 0.958 242 E CA -1.519 54.909 56.400 0.046 0.000 0.779 242 E CB 1.905 31.726 29.700 0.202 0.000 1.278 242 E HN 0.442 nan 8.360 nan 0.000 0.456 243 A N 2.074 124.750 122.820 -0.240 0.000 2.427 243 A HA 0.673 4.990 4.320 -0.005 0.000 0.298 243 A C -2.756 174.485 177.584 -0.571 0.000 1.036 243 A CA -1.541 50.337 52.037 -0.265 0.000 0.701 243 A CB 1.560 20.489 19.000 -0.117 0.000 1.250 243 A HN 0.529 nan 8.150 nan 0.000 0.412 244 P HA 0.427 nan 4.420 nan 0.000 0.286 244 P C -0.065 177.181 177.300 -0.091 0.000 1.293 244 P CA -0.161 62.851 63.100 -0.146 0.000 0.770 244 P CB 0.750 32.419 31.700 -0.051 0.000 1.206 245 A N 0.549 123.348 122.820 -0.034 0.000 2.362 245 A HA 0.488 4.805 4.320 -0.005 0.000 0.276 245 A C -2.176 175.405 177.584 -0.004 0.000 1.153 245 A CA -1.517 50.511 52.037 -0.015 0.000 0.813 245 A CB -1.250 17.715 19.000 -0.058 0.000 1.081 245 A HN 0.352 nan 8.150 nan 0.000 0.507 246 P HA 0.271 nan 4.420 nan 0.000 0.265 246 P C 1.098 178.373 177.300 -0.043 0.000 1.193 246 P CA 1.650 64.736 63.100 -0.023 0.000 0.765 246 P CB 0.745 32.396 31.700 -0.082 0.000 0.823 247 G N 2.338 111.112 108.800 -0.043 0.000 2.205 247 G HA2 -0.212 3.746 3.960 -0.005 0.000 0.261 247 G HA3 -0.212 3.746 3.960 -0.005 0.000 0.261 247 G C 0.158 175.045 174.900 -0.023 0.000 0.980 247 G CA -0.438 44.651 45.100 -0.020 0.000 0.632 247 G HN 0.479 nan 8.290 nan 0.000 0.533 248 I N 3.009 123.542 120.570 -0.062 0.000 2.396 248 I HA 0.299 4.466 4.170 -0.005 0.000 0.289 248 I C 1.397 177.505 176.117 -0.015 0.000 1.056 248 I CA 0.347 61.603 61.300 -0.073 0.000 1.365 248 I CB 0.269 38.201 38.000 -0.114 0.000 1.407 248 I HN 0.339 nan 8.210 nan 0.000 0.509 249 T N 4.364 118.922 114.554 0.007 0.000 2.899 249 T HA 0.336 4.683 4.350 -0.005 0.000 0.284 249 T C -1.802 172.915 174.700 0.029 0.000 1.004 249 T CA -1.659 60.452 62.100 0.018 0.000 1.043 249 T CB 1.384 70.265 68.868 0.021 0.000 1.013 249 T HN 0.301 nan 8.240 nan 0.000 0.518 250 P HA -0.045 nan 4.420 nan 0.000 0.218 250 P C 1.091 178.422 177.300 0.051 0.000 1.148 250 P CA 0.906 64.034 63.100 0.047 0.000 0.822 250 P CB 0.073 31.802 31.700 0.047 0.000 0.784 251 E N -0.883 119.343 120.200 0.044 0.000 2.072 251 E HA -0.124 4.223 4.350 -0.005 0.000 0.191 251 E C 1.804 178.443 176.600 0.065 0.000 0.985 251 E CA 0.718 57.147 56.400 0.049 0.000 0.801 251 E CB -1.139 28.580 29.700 0.032 0.000 0.750 251 E HN 0.100 nan 8.360 nan 0.000 0.452 252 L N 0.743 122.004 121.223 0.063 0.000 2.109 252 L HA -0.036 4.301 4.340 -0.005 0.000 0.207 252 L C 2.271 179.186 176.870 0.076 0.000 1.086 252 L CA 1.609 56.516 54.840 0.111 0.000 0.760 252 L CB -0.355 41.786 42.059 0.136 0.000 0.910 252 L HN -0.018 nan 8.230 nan 0.000 0.437 253 R N -0.640 119.871 120.500 0.018 0.000 2.073 253 R HA -0.210 4.127 4.340 -0.005 0.000 0.234 253 R C 2.530 178.743 176.300 -0.145 0.000 1.134 253 R CA 1.783 57.851 56.100 -0.053 0.000 0.952 253 R CB -0.301 30.016 30.300 0.028 0.000 0.850 253 R HN 0.284 nan 8.270 nan 0.000 0.433 254 R N -0.731 119.747 120.500 -0.038 0.000 2.073 254 R HA -0.230 4.108 4.340 -0.005 0.000 0.234 254 R C 2.220 178.402 176.300 -0.197 0.000 1.134 254 R CA 1.984 58.048 56.100 -0.059 0.000 0.952 254 R CB -0.621 29.713 30.300 0.057 0.000 0.850 254 R HN 0.365 nan 8.270 nan 0.000 0.433 255 Y N 0.689 120.867 120.300 -0.202 0.000 2.053 255 Y HA -0.289 4.258 4.550 -0.005 0.000 0.277 255 Y C 2.085 177.773 175.900 -0.352 0.000 1.159 255 Y CA 2.142 60.117 58.100 -0.208 0.000 1.125 255 Y CB -0.380 38.012 38.460 -0.114 0.000 0.969 255 Y HN 0.144 nan 8.280 nan 0.000 0.492 256 I N 0.573 120.925 120.570 -0.363 0.000 2.353 256 I HA -0.082 4.085 4.170 -0.005 0.000 0.248 256 I C 2.481 178.139 176.117 -0.764 0.000 1.119 256 I CA 1.750 62.628 61.300 -0.703 0.000 1.417 256 I CB -1.057 36.169 38.000 -1.290 0.000 1.078 256 I HN 0.361 nan 8.210 nan 0.000 0.421 257 G N -0.422 107.832 108.800 -0.909 0.000 2.446 257 G HA2 -0.256 3.701 3.960 -0.005 0.000 0.217 257 G HA3 -0.256 3.701 3.960 -0.005 0.000 0.217 257 G C 1.575 175.789 174.900 -1.144 0.000 1.168 257 G CA 0.838 45.093 45.100 -1.409 0.000 0.771 257 G HN 0.471 nan 8.290 nan 0.000 0.551 258 E N -0.055 119.617 120.200 -0.880 0.000 2.110 258 E HA -0.099 4.248 4.350 -0.005 0.000 0.193 258 E C 2.740 179.124 176.600 -0.361 0.000 0.988 258 E CA 0.592 56.761 56.400 -0.385 0.000 0.804 258 E CB -0.060 29.488 29.700 -0.253 0.000 0.745 258 E HN 0.290 nan 8.360 nan 0.000 0.458 259 R N -0.094 120.118 120.500 -0.479 0.000 2.075 259 R HA -0.095 4.242 4.340 -0.005 0.000 0.232 259 R C 2.410 178.450 176.300 -0.434 0.000 1.126 259 R CA 1.396 57.241 56.100 -0.424 0.000 0.963 259 R CB -0.300 29.716 30.300 -0.473 0.000 0.858 259 R HN 0.227 nan 8.270 nan 0.000 0.435 260 C N -0.470 118.489 119.300 -0.569 0.000 2.446 260 C HA 0.004 4.461 4.460 -0.005 0.000 0.277 260 C C 2.820 177.479 174.990 -0.550 0.000 1.275 260 C CA 0.671 59.132 59.018 -0.929 0.000 1.727 260 C CB -0.894 26.274 27.740 -0.953 0.000 2.010 260 C HN 0.611 nan 8.230 nan 0.000 0.486 261 A N 0.418 123.087 122.820 -0.252 0.000 1.902 261 A HA -0.218 4.100 4.320 -0.005 0.000 0.217 261 A C 2.258 179.811 177.584 -0.052 0.000 1.181 261 A CA 1.918 53.928 52.037 -0.045 0.000 0.623 261 A CB -0.578 18.473 19.000 0.084 0.000 0.818 261 A HN 0.672 nan 8.150 nan 0.000 0.443 262 K N -0.253 120.079 120.400 -0.112 0.000 2.097 262 K HA -0.058 4.260 4.320 -0.005 0.000 0.205 262 K C 2.118 178.677 176.600 -0.068 0.000 1.050 262 K CA 1.114 57.351 56.287 -0.084 0.000 0.938 262 K CB -0.302 32.130 32.500 -0.114 0.000 0.718 262 K HN 0.360 nan 8.250 nan 0.000 0.442 263 A N 0.920 123.668 122.820 -0.119 0.000 1.933 263 A HA -0.168 4.149 4.320 -0.005 0.000 0.218 263 A C 2.418 180.054 177.584 0.087 0.000 1.175 263 A CA 1.597 53.606 52.037 -0.047 0.000 0.628 263 A CB -0.938 17.997 19.000 -0.109 0.000 0.814 263 A HN 0.548 nan 8.150 nan 0.000 0.444 264 C N -1.282 118.097 119.300 0.133 0.000 2.413 264 C HA -0.081 4.376 4.460 -0.005 0.000 0.276 264 C C 2.721 177.808 174.990 0.162 0.000 1.236 264 C CA 1.074 60.223 59.018 0.218 0.000 1.735 264 C CB -1.331 26.552 27.740 0.238 0.000 2.031 264 C HN 0.468 nan 8.230 nan 0.000 0.474 265 V N 1.489 121.456 119.914 0.090 0.000 2.261 265 V HA -0.219 3.898 4.120 -0.005 0.000 0.246 265 V C 2.119 178.241 176.094 0.048 0.000 1.047 265 V CA 2.397 64.732 62.300 0.059 0.000 1.015 265 V CB -0.800 31.040 31.823 0.029 0.000 0.642 265 V HN 0.459 nan 8.190 nan 0.000 0.446 266 D N 0.456 120.876 120.400 0.033 0.000 2.123 266 D HA -0.149 4.488 4.640 -0.005 0.000 0.196 266 D C 1.883 178.204 176.300 0.035 0.000 0.992 266 D CA 1.951 55.963 54.000 0.020 0.000 0.833 266 D CB -0.298 40.502 40.800 -0.001 0.000 0.954 266 D HN 0.680 nan 8.370 nan 0.000 0.455 267 I N -3.524 117.086 120.570 0.066 0.000 3.578 267 I HA 0.293 4.460 4.170 -0.005 0.000 0.295 267 I C 1.067 177.238 176.117 0.090 0.000 1.280 267 I CA 0.491 61.837 61.300 0.078 0.000 1.347 267 I CB -0.100 37.958 38.000 0.096 0.000 1.051 267 I HN -0.005 nan 8.210 nan 0.000 0.460 268 G N 1.592 110.447 108.800 0.092 0.000 2.272 268 G HA2 -0.353 3.604 3.960 -0.005 0.000 0.280 268 G HA3 -0.353 3.604 3.960 -0.005 0.000 0.280 268 G C -0.064 174.887 174.900 0.086 0.000 1.067 268 G CA 0.224 45.366 45.100 0.070 0.000 0.902 268 G HN 0.659 nan 8.290 nan 0.000 0.500 269 Y N 0.294 120.617 120.300 0.037 0.000 2.480 269 Y HA 0.502 5.049 4.550 -0.005 0.000 0.338 269 Y C 0.961 176.883 175.900 0.037 0.000 1.220 269 Y CA 0.129 58.254 58.100 0.041 0.000 1.430 269 Y CB 0.575 39.076 38.460 0.069 0.000 1.311 269 Y HN 0.397 nan 8.280 nan 0.000 0.575 270 R N 3.393 123.484 120.500 -0.681 0.000 2.621 270 R HA 0.524 4.861 4.340 -0.005 0.000 0.284 270 R C -0.277 175.752 176.300 -0.452 0.000 0.998 270 R CA 0.205 56.085 56.100 -0.367 0.000 0.895 270 R CB 1.385 31.551 30.300 -0.223 0.000 1.195 270 R HN 1.026 nan 8.270 nan 0.000 0.450 271 G N 1.802 110.522 108.800 -0.133 0.000 2.545 271 G HA2 -0.089 3.868 3.960 -0.005 0.000 0.216 271 G HA3 -0.089 3.868 3.960 -0.005 0.000 0.216 271 G C -0.912 174.075 174.900 0.146 0.000 1.314 271 G CA -0.350 44.726 45.100 -0.040 0.000 0.906 271 G HN 0.843 nan 8.290 nan 0.000 0.563 272 A N -0.355 122.545 122.820 0.133 0.000 2.340 272 A HA 0.924 5.242 4.320 -0.005 0.000 0.268 272 A C 0.821 178.590 177.584 0.308 0.000 1.100 272 A CA 1.142 53.290 52.037 0.185 0.000 0.803 272 A CB 0.980 20.030 19.000 0.084 0.000 1.043 272 A HN 2.565 nan 8.150 nan 0.000 0.488 273 G N -0.399 108.525 108.800 0.206 0.000 2.677 273 G HA2 0.593 4.550 3.960 -0.005 0.000 0.291 273 G HA3 0.593 4.550 3.960 -0.005 0.000 0.291 273 G C -1.145 173.733 174.900 -0.036 0.000 1.435 273 G CA -0.374 44.736 45.100 0.017 0.000 0.826 273 G HN 0.801 nan 8.290 nan 0.000 0.491 274 T N 0.701 115.181 114.554 -0.122 0.000 2.879 274 T HA 0.479 4.826 4.350 -0.005 0.000 0.290 274 T C -1.240 173.392 174.700 -0.115 0.000 0.993 274 T CA -0.220 61.868 62.100 -0.018 0.000 0.975 274 T CB 1.085 69.972 68.868 0.033 0.000 0.981 274 T HN 0.288 nan 8.240 nan 0.000 0.439 275 F N 2.486 122.454 119.950 0.030 0.000 2.390 275 F HA 0.316 4.840 4.527 -0.005 0.000 0.361 275 F C 1.108 176.865 175.800 -0.071 0.000 1.124 275 F CA -0.758 57.246 58.000 0.007 0.000 1.149 275 F CB 0.667 39.731 39.000 0.106 0.000 1.160 275 F HN 0.447 nan 8.300 nan 0.000 0.501 276 E N 3.940 124.068 120.200 -0.120 0.000 2.227 276 E HA 0.422 4.769 4.350 -0.005 0.000 0.282 276 E C -1.075 175.369 176.600 -0.260 0.000 1.015 276 E CA -0.316 56.066 56.400 -0.031 0.000 0.823 276 E CB 1.201 30.921 29.700 0.033 0.000 1.081 276 E HN 0.344 nan 8.360 nan 0.000 0.396 277 F N 1.428 121.539 119.950 0.268 0.000 2.593 277 F HA 0.428 4.952 4.527 -0.005 0.000 0.320 277 F C -0.208 175.782 175.800 0.317 0.000 1.060 277 F CA -0.967 57.224 58.000 0.317 0.000 0.940 277 F CB 1.141 40.445 39.000 0.507 0.000 1.268 277 F HN 0.160 nan 8.300 nan 0.000 0.475 278 L N 2.036 123.560 121.223 0.503 0.000 2.295 278 L HA 0.424 4.761 4.340 -0.005 0.000 0.285 278 L C -1.234 175.928 176.870 0.485 0.000 1.035 278 L CA -0.585 54.475 54.840 0.367 0.000 0.806 278 L CB 1.537 43.715 42.059 0.197 0.000 1.214 278 L HN 0.523 nan 8.230 nan 0.000 0.426 279 F N 3.561 123.610 119.950 0.164 0.000 2.427 279 F HA 0.460 4.985 4.527 -0.004 0.000 0.348 279 F C -0.225 175.569 175.800 -0.010 0.000 1.125 279 F CA -0.196 57.779 58.000 -0.041 0.000 0.989 279 F CB 1.094 39.958 39.000 -0.227 0.000 1.165 279 F HN 0.454 nan 8.300 nan 0.000 0.442 280 E N 5.386 125.315 120.200 -0.451 0.000 2.304 280 E HA 0.164 4.512 4.350 -0.005 0.000 0.277 280 E C -0.712 175.631 176.600 -0.428 0.000 0.898 280 E CA -0.607 55.596 56.400 -0.329 0.000 0.764 280 E CB 1.373 31.022 29.700 -0.085 0.000 1.216 280 E HN 0.811 nan 8.360 nan 0.000 0.419 281 N N 3.167 121.631 118.700 -0.394 0.000 2.714 281 N HA -0.261 4.476 4.740 -0.005 0.000 0.253 281 N C 0.494 175.767 175.510 -0.394 0.000 1.024 281 N CA 0.907 53.780 53.050 -0.295 0.000 0.726 281 N CB -0.850 37.550 38.487 -0.146 0.000 0.908 281 N HN 0.981 nan 8.380 nan 0.000 0.542 282 G N -0.464 107.942 108.800 -0.658 0.000 2.166 282 G HA2 -0.299 3.659 3.960 -0.005 0.000 0.260 282 G HA3 -0.299 3.659 3.960 -0.005 0.000 0.260 282 G C -0.281 174.297 174.900 -0.537 0.000 0.986 282 G CA 1.015 45.807 45.100 -0.514 0.000 0.683 282 G HN 0.605 nan 8.290 nan 0.000 0.527 283 E N -0.750 118.983 120.200 -0.778 0.000 2.199 283 E HA 0.593 4.940 4.350 -0.005 0.000 0.269 283 E C -0.602 175.607 176.600 -0.653 0.000 0.899 283 E CA -0.783 55.274 56.400 -0.572 0.000 0.772 283 E CB 1.290 30.694 29.700 -0.492 0.000 1.155 283 E HN 0.137 nan 8.360 nan 0.000 0.408 284 F N 1.498 121.281 119.950 -0.279 0.000 2.385 284 F HA 0.325 4.849 4.527 -0.005 0.000 0.336 284 F C -0.200 175.441 175.800 -0.266 0.000 1.100 284 F CA -0.406 57.527 58.000 -0.111 0.000 1.116 284 F CB 0.799 39.634 39.000 -0.274 0.000 1.166 284 F HN 0.320 nan 8.300 nan 0.000 0.511 285 Y N 3.087 123.771 120.300 0.640 0.000 2.322 285 Y HA 0.242 4.789 4.550 -0.005 0.000 0.324 285 Y C -0.450 175.798 175.900 0.580 0.000 1.027 285 Y CA -1.246 57.163 58.100 0.515 0.000 1.179 285 Y CB 1.100 39.720 38.460 0.266 0.000 1.136 285 Y HN 0.479 nan 8.280 nan 0.000 0.449 286 F N 5.564 125.794 119.950 0.466 0.000 2.572 286 F HA 0.199 4.723 4.527 -0.005 0.000 0.370 286 F C 0.894 176.714 175.800 0.034 0.000 1.103 286 F CA 0.164 58.139 58.000 -0.042 0.000 1.286 286 F CB 0.659 39.606 39.000 -0.089 0.000 1.105 286 F HN 0.573 nan 8.300 nan 0.000 0.583 287 I N 0.761 120.853 120.570 -0.798 0.000 3.812 287 I HA 0.389 4.556 4.170 -0.005 0.000 0.292 287 I C -0.669 174.897 176.117 -0.919 0.000 1.206 287 I CA -0.055 60.907 61.300 -0.562 0.000 1.370 287 I CB 0.218 38.062 38.000 -0.261 0.000 1.328 287 I HN 0.604 nan 8.210 nan 0.000 0.453 288 E N 1.189 120.568 120.200 -1.368 0.000 2.409 288 E HA 0.405 4.752 4.350 -0.005 0.000 0.280 288 E C -1.491 174.755 176.600 -0.590 0.000 1.079 288 E CA -0.890 54.989 56.400 -0.867 0.000 0.840 288 E CB 1.756 31.255 29.700 -0.335 0.000 1.309 288 E HN 0.162 nan 8.360 nan 0.000 0.447 289 M N 2.211 121.711 119.600 -0.166 0.000 2.294 289 M HA 0.383 4.860 4.480 -0.005 0.000 0.335 289 M C -1.252 174.953 176.300 -0.159 0.000 1.079 289 M CA -0.757 54.425 55.300 -0.196 0.000 0.982 289 M CB 1.541 33.959 32.600 -0.304 0.000 1.651 289 M HN 0.535 nan 8.290 nan 0.000 0.437 290 N N 2.740 121.347 118.700 -0.155 0.000 2.420 290 N HA 0.159 4.896 4.740 -0.005 0.000 0.249 290 N C -0.237 175.257 175.510 -0.026 0.000 1.033 290 N CA 0.154 53.170 53.050 -0.057 0.000 0.944 290 N CB 1.235 39.707 38.487 -0.023 0.000 1.113 290 N HN 0.656 nan 8.380 nan 0.000 0.502 291 T N 0.965 115.554 114.554 0.058 0.000 3.327 291 T HA 0.335 4.682 4.350 -0.005 0.000 0.241 291 T C 0.401 175.228 174.700 0.212 0.000 0.907 291 T CA -0.462 61.753 62.100 0.191 0.000 0.931 291 T CB -0.335 68.664 68.868 0.217 0.000 1.112 291 T HN 0.652 nan 8.240 nan 0.000 0.589 292 R N -1.370 119.230 120.500 0.165 0.000 2.756 292 R HA 0.679 5.016 4.340 -0.005 0.000 0.273 292 R C -1.383 174.993 176.300 0.127 0.000 1.030 292 R CA -1.230 54.958 56.100 0.147 0.000 0.887 292 R CB 0.112 30.514 30.300 0.169 0.000 1.274 292 R HN 0.074 nan 8.270 nan 0.000 0.461 293 I N 0.941 121.586 120.570 0.125 0.000 2.754 293 I HA 0.096 4.263 4.170 -0.005 0.000 0.285 293 I C -0.139 176.081 176.117 0.171 0.000 1.166 293 I CA 0.458 61.820 61.300 0.104 0.000 1.417 293 I CB 1.009 39.024 38.000 0.025 0.000 1.382 293 I HN 0.586 nan 8.210 nan 0.000 0.588 294 Q N 3.378 123.274 119.800 0.160 0.000 2.215 294 Q HA 0.352 4.689 4.340 -0.005 0.000 0.256 294 Q C 0.797 176.895 176.000 0.164 0.000 0.972 294 Q CA -0.692 55.179 55.803 0.113 0.000 0.889 294 Q CB 1.890 30.662 28.738 0.057 0.000 1.281 294 Q HN 0.601 nan 8.270 nan 0.000 0.456 295 V N 1.676 121.487 119.914 -0.171 0.000 2.282 295 V HA -0.274 3.843 4.120 -0.005 0.000 0.249 295 V C 1.693 177.736 176.094 -0.085 0.000 1.057 295 V CA 2.354 64.471 62.300 -0.305 0.000 1.032 295 V CB -0.628 30.869 31.823 -0.543 0.000 0.645 295 V HN 0.898 nan 8.190 nan 0.000 0.447 296 E N 1.061 121.214 120.200 -0.079 0.000 2.463 296 E HA -0.172 4.175 4.350 -0.005 0.000 0.191 296 E C 1.733 178.300 176.600 -0.056 0.000 1.083 296 E CA 0.528 56.879 56.400 -0.081 0.000 0.872 296 E CB -0.849 28.814 29.700 -0.062 0.000 0.966 296 E HN 0.917 nan 8.360 nan 0.000 0.491 297 H N 1.169 120.240 119.070 0.003 0.000 2.390 297 H HA -0.026 4.527 4.556 -0.005 0.000 0.298 297 H C -0.951 174.388 175.328 0.019 0.000 1.106 297 H CA 1.258 57.319 56.048 0.022 0.000 1.297 297 H CB -1.819 27.970 29.762 0.045 0.000 1.375 297 H HN 0.166 nan 8.280 nan 0.000 0.509 298 P HA -0.155 nan 4.420 nan 0.000 0.217 298 P C 2.284 179.544 177.300 -0.066 0.000 1.148 298 P CA 1.964 64.925 63.100 -0.230 0.000 0.828 298 P CB -0.317 31.220 31.700 -0.272 0.000 0.783 299 V N -3.686 116.199 119.914 -0.049 0.000 2.407 299 V HA -0.226 3.891 4.120 -0.005 0.000 0.248 299 V C 1.907 178.005 176.094 0.005 0.000 1.055 299 V CA 2.543 64.838 62.300 -0.009 0.000 1.049 299 V CB -2.217 29.596 31.823 -0.016 0.000 0.662 299 V HN 0.065 nan 8.190 nan 0.000 0.455 300 T N 0.450 115.015 114.554 0.018 0.000 2.777 300 T HA -0.114 4.233 4.350 -0.005 0.000 0.266 300 T C 1.814 176.535 174.700 0.036 0.000 1.040 300 T CA 1.929 64.050 62.100 0.034 0.000 1.141 300 T CB -0.317 68.587 68.868 0.060 0.000 0.868 300 T HN 0.700 nan 8.240 nan 0.000 0.444 301 E N 0.883 121.110 120.200 0.045 0.000 2.085 301 E HA -0.119 4.228 4.350 -0.005 0.000 0.194 301 E C 2.270 178.864 176.600 -0.010 0.000 0.994 301 E CA 1.028 57.448 56.400 0.034 0.000 0.801 301 E CB -0.177 29.558 29.700 0.059 0.000 0.743 301 E HN 0.366 nan 8.360 nan 0.000 0.453 302 M N 0.470 120.060 119.600 -0.017 0.000 2.117 302 M HA -0.110 4.367 4.480 -0.005 0.000 0.262 302 M C 2.631 178.879 176.300 -0.087 0.000 1.065 302 M CA 1.286 56.538 55.300 -0.081 0.000 1.114 302 M CB -0.999 31.619 32.600 0.030 0.000 1.361 302 M HN 0.231 nan 8.290 nan 0.000 0.408 303 I N -1.982 118.616 120.570 0.047 0.000 3.059 303 I HA -0.039 4.129 4.170 -0.005 0.000 0.270 303 I C 1.813 177.963 176.117 0.055 0.000 1.238 303 I CA 1.402 62.764 61.300 0.103 0.000 1.478 303 I CB -0.504 37.550 38.000 0.090 0.000 1.097 303 I HN 0.272 nan 8.210 nan 0.000 0.455 304 T N -3.723 110.842 114.554 0.018 0.000 2.955 304 T HA 0.449 4.797 4.350 -0.005 0.000 0.251 304 T C 1.651 176.354 174.700 0.005 0.000 1.002 304 T CA 0.464 62.575 62.100 0.018 0.000 0.970 304 T CB 0.459 69.331 68.868 0.006 0.000 1.091 304 T HN 0.589 nan 8.240 nan 0.000 0.495 305 G N 1.224 110.012 108.800 -0.020 0.000 2.179 305 G HA2 -0.236 3.721 3.960 -0.005 0.000 0.260 305 G HA3 -0.236 3.721 3.960 -0.005 0.000 0.260 305 G C 0.077 174.973 174.900 -0.007 0.000 0.977 305 G CA 0.070 45.155 45.100 -0.026 0.000 0.641 305 G HN 0.766 nan 8.290 nan 0.000 0.533 306 V N 1.765 121.680 119.914 0.002 0.000 2.488 306 V HA 0.356 4.473 4.120 -0.005 0.000 0.277 306 V C 0.349 176.458 176.094 0.024 0.000 1.046 306 V CA -0.477 61.829 62.300 0.009 0.000 0.986 306 V CB 1.728 33.553 31.823 0.004 0.000 0.989 306 V HN 0.338 nan 8.190 nan 0.000 0.475 307 D N 4.701 125.115 120.400 0.023 0.000 2.422 307 D HA 0.178 4.815 4.640 -0.005 0.000 0.227 307 D C 1.014 177.333 176.300 0.031 0.000 1.190 307 D CA -0.064 53.956 54.000 0.034 0.000 0.905 307 D CB 1.136 41.949 40.800 0.022 0.000 1.034 307 D HN 0.468 nan 8.370 nan 0.000 0.507 308 L N 3.863 125.114 121.223 0.047 0.000 2.083 308 L HA -0.182 4.155 4.340 -0.005 0.000 0.209 308 L C 2.161 179.015 176.870 -0.026 0.000 1.083 308 L CA 0.585 55.433 54.840 0.015 0.000 0.752 308 L CB -0.181 41.894 42.059 0.026 0.000 0.899 308 L HN 0.522 nan 8.230 nan 0.000 0.433 309 I N -0.005 120.538 120.570 -0.045 0.000 2.286 309 I HA -0.225 3.942 4.170 -0.005 0.000 0.245 309 I C 2.402 178.522 176.117 0.006 0.000 1.104 309 I CA 1.462 62.745 61.300 -0.029 0.000 1.397 309 I CB -0.923 37.039 38.000 -0.062 0.000 1.072 309 I HN 0.262 nan 8.210 nan 0.000 0.417 310 K N 0.601 121.002 120.400 0.002 0.000 2.097 310 K HA -0.171 4.146 4.320 -0.005 0.000 0.206 310 K C 2.039 178.638 176.600 -0.002 0.000 1.049 310 K CA 1.051 57.338 56.287 0.001 0.000 0.933 310 K CB 0.014 32.514 32.500 0.001 0.000 0.717 310 K HN 0.220 nan 8.250 nan 0.000 0.442 311 E N 1.047 121.247 120.200 -0.000 0.000 2.077 311 E HA -0.201 4.146 4.350 -0.005 0.000 0.193 311 E C 2.056 178.650 176.600 -0.010 0.000 0.989 311 E CA 1.261 57.660 56.400 -0.002 0.000 0.800 311 E CB -0.108 29.596 29.700 0.006 0.000 0.746 311 E HN 0.394 nan 8.360 nan 0.000 0.452 312 Q N 0.204 119.996 119.800 -0.014 0.000 2.061 312 Q HA -0.126 4.211 4.340 -0.005 0.000 0.204 312 Q C 2.499 178.463 176.000 -0.059 0.000 0.984 312 Q CA 1.138 56.913 55.803 -0.047 0.000 0.846 312 Q CB -0.209 28.495 28.738 -0.056 0.000 0.902 312 Q HN 0.263 nan 8.270 nan 0.000 0.421 313 L N 0.011 121.219 121.223 -0.026 0.000 2.056 313 L HA -0.182 4.155 4.340 -0.005 0.000 0.207 313 L C 2.553 179.404 176.870 -0.032 0.000 1.078 313 L CA 1.131 55.956 54.840 -0.025 0.000 0.749 313 L CB -0.348 41.709 42.059 -0.003 0.000 0.901 313 L HN 0.154 nan 8.230 nan 0.000 0.433 314 R N 0.106 120.591 120.500 -0.025 0.000 2.073 314 R HA -0.127 4.210 4.340 -0.005 0.000 0.234 314 R C 2.317 178.608 176.300 -0.015 0.000 1.134 314 R CA 1.454 57.542 56.100 -0.020 0.000 0.952 314 R CB -0.452 29.840 30.300 -0.013 0.000 0.850 314 R HN 0.290 nan 8.270 nan 0.000 0.433 315 I N 0.681 121.240 120.570 -0.019 0.000 2.127 315 I HA -0.302 3.866 4.170 -0.005 0.000 0.241 315 I C 2.634 178.738 176.117 -0.023 0.000 1.075 315 I CA 1.478 62.766 61.300 -0.020 0.000 1.334 315 I CB -0.429 37.555 38.000 -0.027 0.000 1.040 315 I HN 0.205 nan 8.210 nan 0.000 0.405 316 A N 0.548 123.343 122.820 -0.040 0.000 1.940 316 A HA -0.169 4.149 4.320 -0.005 0.000 0.219 316 A C 2.438 180.022 177.584 0.001 0.000 1.176 316 A CA 1.865 53.880 52.037 -0.038 0.000 0.631 316 A CB -0.825 18.131 19.000 -0.072 0.000 0.814 316 A HN 0.462 nan 8.150 nan 0.000 0.446 317 A N -2.003 120.820 122.820 0.005 0.000 2.168 317 A HA 0.368 4.685 4.320 -0.005 0.000 0.215 317 A C 1.840 179.487 177.584 0.105 0.000 1.152 317 A CA 1.431 53.495 52.037 0.045 0.000 0.716 317 A CB -0.819 18.162 19.000 -0.032 0.000 0.794 317 A HN 1.947 nan 8.150 nan 0.000 0.465 318 G N -1.557 107.274 108.800 0.051 0.000 2.134 318 G HA2 -0.187 3.770 3.960 -0.005 0.000 0.209 318 G HA3 -0.187 3.770 3.960 -0.005 0.000 0.209 318 G C -0.073 174.849 174.900 0.037 0.000 0.993 318 G CA 0.155 45.281 45.100 0.044 0.000 0.669 318 G HN 0.597 nan 8.290 nan 0.000 0.519 319 Q N 0.646 120.462 119.800 0.027 0.000 2.221 319 Q HA 0.515 4.852 4.340 -0.005 0.000 0.242 319 Q C -2.062 173.943 176.000 0.009 0.000 0.940 319 Q CA -1.805 54.010 55.803 0.019 0.000 0.896 319 Q CB 1.806 30.550 28.738 0.011 0.000 1.226 319 Q HN 0.283 nan 8.270 nan 0.000 0.463 320 P HA 0.062 nan 4.420 nan 0.000 0.274 320 P C -0.532 176.769 177.300 0.002 0.000 1.256 320 P CA -0.288 62.814 63.100 0.004 0.000 0.795 320 P CB 0.627 32.329 31.700 0.003 0.000 1.038 321 L N 0.941 122.165 121.223 0.002 0.000 2.525 321 L HA -0.047 4.290 4.340 -0.005 0.000 0.278 321 L C 2.028 178.895 176.870 -0.006 0.000 1.218 321 L CA 0.253 55.093 54.840 -0.001 0.000 0.878 321 L CB -0.077 41.981 42.059 -0.002 0.000 1.127 321 L HN 0.510 nan 8.230 nan 0.000 0.492 322 S N 3.469 119.165 115.700 -0.006 0.000 2.481 322 S HA 0.027 4.494 4.470 -0.005 0.000 0.231 322 S C 0.447 175.040 174.600 -0.012 0.000 0.996 322 S CA -0.010 58.186 58.200 -0.007 0.000 0.942 322 S CB -0.130 63.067 63.200 -0.005 0.000 0.768 322 S HN 0.505 nan 8.310 nan 0.000 0.520 323 I N -1.570 118.988 120.570 -0.020 0.000 2.785 323 I HA 0.674 4.842 4.170 -0.005 0.000 0.302 323 I C -0.904 175.184 176.117 -0.049 0.000 1.069 323 I CA -1.319 59.960 61.300 -0.035 0.000 1.045 323 I CB 1.810 39.783 38.000 -0.044 0.000 1.236 323 I HN -0.120 nan 8.210 nan 0.000 0.429 324 K N 2.170 122.534 120.400 -0.061 0.000 2.106 324 K HA 0.286 4.603 4.320 -0.005 0.000 0.246 324 K C 0.670 177.193 176.600 -0.128 0.000 0.987 324 K CA -0.541 55.702 56.287 -0.074 0.000 0.904 324 K CB 1.285 33.752 32.500 -0.055 0.000 1.071 324 K HN 0.544 nan 8.250 nan 0.000 0.453 325 Q N 1.735 121.447 119.800 -0.147 0.000 2.077 325 Q HA -0.236 4.101 4.340 -0.005 0.000 0.206 325 Q C 1.631 177.472 176.000 -0.265 0.000 0.989 325 Q CA 2.058 57.718 55.803 -0.238 0.000 0.853 325 Q CB -0.025 28.585 28.738 -0.213 0.000 0.907 325 Q HN 0.651 nan 8.270 nan 0.000 0.418 326 E N -0.113 119.977 120.200 -0.183 0.000 2.401 326 E HA -0.212 4.135 4.350 -0.005 0.000 0.199 326 E C 0.843 177.280 176.600 -0.272 0.000 1.023 326 E CA 1.344 57.641 56.400 -0.172 0.000 0.859 326 E CB -0.133 29.527 29.700 -0.067 0.000 0.780 326 E HN 0.620 nan 8.360 nan 0.000 0.523 327 E N 0.645 120.689 120.200 -0.260 0.000 2.474 327 E HA 0.107 4.454 4.350 -0.005 0.000 0.194 327 E C -0.116 176.245 176.600 -0.397 0.000 1.041 327 E CA -0.085 56.175 56.400 -0.232 0.000 0.874 327 E CB 0.939 30.593 29.700 -0.075 0.000 0.914 327 E HN 0.004 nan 8.360 nan 0.000 0.498 328 V N 2.169 121.798 119.914 -0.474 0.000 2.408 328 V HA 0.129 4.246 4.120 -0.005 0.000 0.267 328 V C -0.668 175.132 176.094 -0.490 0.000 1.047 328 V CA -0.112 61.969 62.300 -0.365 0.000 0.937 328 V CB 0.246 31.887 31.823 -0.305 0.000 0.999 328 V HN 0.185 nan 8.190 nan 0.000 0.472 329 H N 2.059 121.104 119.070 -0.042 0.000 2.667 329 H HA 0.499 5.053 4.556 -0.004 0.000 0.353 329 H C -0.578 174.750 175.328 0.000 0.000 1.072 329 H CA -0.805 55.232 56.048 -0.018 0.000 1.214 329 H CB 1.937 31.695 29.762 -0.006 0.000 1.600 329 H HN 0.421 nan 8.280 nan 0.000 0.527 330 V N 3.921 123.912 119.914 0.128 0.000 2.439 330 V HA 0.201 4.318 4.120 -0.005 0.000 0.271 330 V C 0.240 176.399 176.094 0.108 0.000 1.040 330 V CA 0.099 62.455 62.300 0.093 0.000 1.002 330 V CB 0.357 32.220 31.823 0.067 0.000 1.000 330 V HN 0.673 nan 8.190 nan 0.000 0.477 331 R N 3.868 124.441 120.500 0.123 0.000 2.502 331 R HA 0.605 4.942 4.340 -0.005 0.000 0.300 331 R C 0.439 176.879 176.300 0.233 0.000 0.984 331 R CA 0.509 56.696 56.100 0.146 0.000 0.882 331 R CB 1.583 31.964 30.300 0.134 0.000 1.180 331 R HN 0.979 nan 8.270 nan 0.000 0.444 332 G N 2.299 111.187 108.800 0.145 0.000 2.569 332 G HA2 -0.326 3.631 3.960 -0.005 0.000 0.259 332 G HA3 -0.326 3.631 3.960 -0.005 0.000 0.259 332 G C -1.086 173.824 174.900 0.016 0.000 1.263 332 G CA 0.329 45.435 45.100 0.011 0.000 0.928 332 G HN 0.828 nan 8.290 nan 0.000 0.572 333 H N -0.790 118.106 119.070 -0.289 0.000 2.996 333 H HA 0.698 5.250 4.556 -0.005 0.000 0.368 333 H C -0.099 175.149 175.328 -0.133 0.000 1.185 333 H CA 0.334 56.291 56.048 -0.152 0.000 1.160 333 H CB 1.658 31.321 29.762 -0.164 0.000 1.820 333 H HN 1.395 nan 8.280 nan 0.000 0.547 334 A N 3.269 126.033 122.820 -0.094 0.000 2.414 334 A HA 0.670 4.987 4.320 -0.005 0.000 0.306 334 A C -1.491 176.148 177.584 0.091 0.000 1.054 334 A CA -0.571 51.513 52.037 0.078 0.000 0.724 334 A CB 1.398 20.467 19.000 0.115 0.000 1.267 334 A HN 0.423 nan 8.150 nan 0.000 0.418 335 V N 1.426 121.431 119.914 0.152 0.000 2.604 335 V HA 0.578 4.695 4.120 -0.005 0.000 0.305 335 V C -0.198 175.966 176.094 0.116 0.000 1.043 335 V CA -0.520 61.883 62.300 0.172 0.000 0.888 335 V CB 1.781 33.754 31.823 0.249 0.000 0.995 335 V HN 0.980 nan 8.190 nan 0.000 0.429 336 E N 2.548 122.802 120.200 0.089 0.000 2.210 336 E HA 0.506 4.853 4.350 -0.005 0.000 0.266 336 E C -1.640 174.991 176.600 0.051 0.000 0.883 336 E CA -0.460 55.975 56.400 0.057 0.000 0.761 336 E CB 1.710 31.417 29.700 0.013 0.000 1.156 336 E HN 0.745 nan 8.360 nan 0.000 0.412 337 C N 4.837 124.174 119.300 0.062 0.000 2.281 337 C HA 0.449 4.906 4.460 -0.005 0.000 0.323 337 C C 0.148 175.178 174.990 0.067 0.000 1.270 337 C CA -0.715 58.335 59.018 0.054 0.000 1.559 337 C CB -0.044 27.735 27.740 0.066 0.000 2.239 337 C HN 0.713 nan 8.230 nan 0.000 0.488 338 R N 2.970 123.496 120.500 0.043 0.000 2.442 338 R HA 0.380 4.717 4.340 -0.005 0.000 0.291 338 R C -0.389 175.961 176.300 0.082 0.000 1.069 338 R CA -0.123 56.002 56.100 0.042 0.000 1.022 338 R CB 0.443 30.756 30.300 0.021 0.000 0.976 338 R HN 0.533 nan 8.270 nan 0.000 0.443 339 I N 3.443 124.077 120.570 0.107 0.000 2.312 339 I HA 0.208 4.375 4.170 -0.005 0.000 0.290 339 I C -0.152 176.038 176.117 0.122 0.000 1.008 339 I CA -0.573 60.819 61.300 0.153 0.000 1.226 339 I CB 0.937 39.108 38.000 0.285 0.000 1.371 339 I HN 0.598 nan 8.210 nan 0.000 0.468 340 N N 3.814 122.581 118.700 0.112 0.000 2.314 340 N HA 0.610 5.347 4.740 -0.005 0.000 0.304 340 N C -0.295 175.271 175.510 0.093 0.000 1.073 340 N CA -0.674 52.438 53.050 0.102 0.000 0.822 340 N CB 2.154 40.703 38.487 0.103 0.000 1.280 340 N HN 0.677 nan 8.380 nan 0.000 0.489 341 A N 1.973 124.845 122.820 0.087 0.000 2.922 341 A HA 0.157 4.474 4.320 -0.005 0.000 0.298 341 A C -0.141 177.473 177.584 0.050 0.000 1.588 341 A CA -0.063 52.013 52.037 0.065 0.000 1.288 341 A CB -0.603 18.436 19.000 0.066 0.000 1.130 341 A HN 0.757 nan 8.150 nan 0.000 0.557 342 E N 1.833 122.055 120.200 0.036 0.000 2.356 342 E HA 0.274 4.621 4.350 -0.005 0.000 0.275 342 E C -1.688 174.884 176.600 -0.047 0.000 0.904 342 E CA -0.863 55.547 56.400 0.017 0.000 0.757 342 E CB 1.403 31.145 29.700 0.069 0.000 1.232 342 E HN 0.271 nan 8.360 nan 0.000 0.442 343 D N 3.348 123.698 120.400 -0.082 0.000 2.343 343 D HA 0.116 4.753 4.640 -0.005 0.000 0.255 343 D C -1.631 174.479 176.300 -0.318 0.000 1.187 343 D CA -1.981 51.934 54.000 -0.142 0.000 0.875 343 D CB 1.667 42.405 40.800 -0.104 0.000 1.136 343 D HN 0.253 nan 8.370 nan 0.000 0.469 344 P HA -0.041 nan 4.420 nan 0.000 0.225 344 P C 0.744 177.635 177.300 -0.683 0.000 1.148 344 P CA 0.694 63.459 63.100 -0.560 0.000 0.779 344 P CB 0.422 31.953 31.700 -0.281 0.000 0.780 345 N N -1.365 117.105 118.700 -0.383 0.000 2.305 345 N HA -0.041 4.696 4.740 -0.005 0.000 0.179 345 N C 1.693 177.114 175.510 -0.148 0.000 1.019 345 N CA 1.945 54.861 53.050 -0.223 0.000 0.869 345 N CB -0.723 37.698 38.487 -0.110 0.000 1.000 345 N HN 0.246 nan 8.380 nan 0.000 0.431 346 T N -2.425 112.049 114.554 -0.134 0.000 3.051 346 T HA 0.099 4.446 4.350 -0.005 0.000 0.255 346 T C 0.726 175.504 174.700 0.130 0.000 1.085 346 T CA 0.019 62.123 62.100 0.007 0.000 1.109 346 T CB -0.269 68.597 68.868 -0.004 0.000 0.921 346 T HN 0.126 nan 8.240 nan 0.000 0.488 347 F N 0.005 119.955 119.950 0.001 0.000 2.914 347 F HA -0.159 4.365 4.527 -0.005 0.000 0.304 347 F C 0.389 176.193 175.800 0.007 0.000 0.712 347 F CA -0.093 57.909 58.000 0.004 0.000 1.211 347 F CB -2.132 36.869 39.000 0.002 0.000 1.515 347 F HN 0.263 nan 8.300 nan 0.000 0.350 348 L N 1.283 122.567 121.223 0.102 0.000 2.436 348 L HA 0.311 4.648 4.340 -0.005 0.000 0.265 348 L C -1.642 175.255 176.870 0.044 0.000 1.168 348 L CA -1.803 53.077 54.840 0.067 0.000 0.815 348 L CB 0.319 42.398 42.059 0.033 0.000 1.109 348 L HN -0.341 nan 8.230 nan 0.000 0.462 349 P HA -0.060 nan 4.420 nan 0.000 0.265 349 P C -0.690 176.614 177.300 0.006 0.000 1.187 349 P CA 0.170 63.289 63.100 0.032 0.000 0.766 349 P CB 0.593 32.310 31.700 0.029 0.000 0.820 350 S N 3.459 119.162 115.700 0.005 0.000 2.252 350 S HA 0.353 4.820 4.470 -0.005 0.000 0.180 350 S C -2.261 172.330 174.600 -0.015 0.000 1.534 350 S CA -1.757 56.436 58.200 -0.012 0.000 1.141 350 S CB -0.422 62.771 63.200 -0.013 0.000 1.122 350 S HN 0.242 nan 8.310 nan 0.000 0.475 351 P HA 0.634 nan 4.420 nan 0.000 0.274 351 P C 0.354 177.618 177.300 -0.059 0.000 1.256 351 P CA 0.139 63.209 63.100 -0.051 0.000 0.795 351 P CB 0.935 32.578 31.700 -0.095 0.000 1.038 352 G N -0.585 108.170 108.800 -0.076 0.000 2.359 352 G HA2 0.144 4.101 3.960 -0.005 0.000 0.293 352 G HA3 0.144 4.101 3.960 -0.005 0.000 0.293 352 G C -1.782 173.057 174.900 -0.102 0.000 1.300 352 G CA -0.782 44.272 45.100 -0.077 0.000 0.888 352 G HN 0.656 nan 8.290 nan 0.000 0.541 353 K N 0.208 120.558 120.400 -0.083 0.000 2.201 353 K HA 0.595 4.912 4.320 -0.005 0.000 0.278 353 K C -0.008 176.564 176.600 -0.046 0.000 1.027 353 K CA -0.682 55.550 56.287 -0.092 0.000 0.909 353 K CB 0.646 33.107 32.500 -0.064 0.000 1.062 353 K HN 0.368 nan 8.250 nan 0.000 0.465 354 I N 4.661 125.206 120.570 -0.043 0.000 2.379 354 I HA -0.036 4.131 4.170 -0.005 0.000 0.290 354 I C 1.605 177.750 176.117 0.047 0.000 1.063 354 I CA -0.080 61.232 61.300 0.020 0.000 1.351 354 I CB 1.310 39.329 38.000 0.032 0.000 1.410 354 I HN 0.821 nan 8.210 nan 0.000 0.505 355 T N 2.992 117.582 114.554 0.060 0.000 3.009 355 T HA 0.080 4.427 4.350 -0.005 0.000 0.258 355 T C 0.881 175.636 174.700 0.092 0.000 1.063 355 T CA 0.177 62.315 62.100 0.063 0.000 1.139 355 T CB 0.221 69.115 68.868 0.042 0.000 0.890 355 T HN 0.541 nan 8.240 nan 0.000 0.471 356 R N -0.323 120.246 120.500 0.114 0.000 2.564 356 R HA 0.603 4.940 4.340 -0.005 0.000 0.284 356 R C -2.326 174.101 176.300 0.210 0.000 1.031 356 R CA -1.026 55.152 56.100 0.130 0.000 0.904 356 R CB 1.680 32.021 30.300 0.070 0.000 1.199 356 R HN 0.315 nan 8.270 nan 0.000 0.443 357 F N 3.379 123.373 119.950 0.073 0.000 2.561 357 F HA 0.444 4.968 4.527 -0.004 0.000 0.313 357 F C -1.555 174.303 175.800 0.096 0.000 1.126 357 F CA -0.606 57.435 58.000 0.069 0.000 0.918 357 F CB 1.678 40.725 39.000 0.079 0.000 1.199 357 F HN 0.697 nan 8.300 nan 0.000 0.444 358 H N 4.175 122.572 119.070 -1.122 0.000 2.782 358 H HA 0.720 5.273 4.556 -0.005 0.000 0.347 358 H C -1.340 173.270 175.328 -1.197 0.000 1.038 358 H CA -0.336 55.126 56.048 -0.976 0.000 1.255 358 H CB 1.741 31.233 29.762 -0.448 0.000 1.623 358 H HN 0.884 nan 8.280 nan 0.000 0.525 359 A N 6.022 127.922 122.820 -1.532 0.000 2.310 359 A HA 0.528 4.845 4.320 -0.005 0.000 0.299 359 A C -2.360 174.757 177.584 -0.780 0.000 1.147 359 A CA -1.486 49.861 52.037 -1.150 0.000 0.818 359 A CB 0.102 18.600 19.000 -0.837 0.000 1.096 359 A HN 0.616 nan 8.150 nan 0.000 0.495 360 P HA 0.491 nan 4.420 nan 0.000 0.274 360 P C 0.169 177.379 177.300 -0.150 0.000 1.246 360 P CA 0.091 63.041 63.100 -0.250 0.000 0.795 360 P CB 1.323 32.926 31.700 -0.163 0.000 1.006 361 G N -1.965 106.803 108.800 -0.053 0.000 2.921 361 G HA2 0.723 4.680 3.960 -0.005 0.000 0.291 361 G HA3 0.723 4.680 3.960 -0.005 0.000 0.291 361 G C -0.580 174.351 174.900 0.051 0.000 1.370 361 G CA -0.503 44.601 45.100 0.007 0.000 0.847 361 G HN 0.825 nan 8.290 nan 0.000 0.532 362 G N -1.923 106.927 108.800 0.083 0.000 2.462 362 G HA2 0.387 4.344 3.960 -0.005 0.000 0.685 362 G HA3 0.387 4.344 3.960 -0.005 0.000 0.685 362 G C -0.874 174.152 174.900 0.209 0.000 1.295 362 G CA -0.411 44.766 45.100 0.128 0.000 0.941 362 G HN 1.426 nan 8.290 nan 0.000 0.554 363 F N 2.185 122.167 119.950 0.052 0.000 2.541 363 F HA 0.477 5.006 4.527 0.003 0.000 0.378 363 F C 1.582 177.442 175.800 0.099 0.000 1.068 363 F CA 0.658 58.699 58.000 0.069 0.000 1.199 363 F CB 0.555 39.593 39.000 0.063 0.000 1.091 363 F HN 2.180 nan 8.300 nan 0.000 0.555 364 G N 3.896 112.734 108.800 0.063 0.000 2.148 364 G HA2 -0.183 3.774 3.960 -0.005 0.000 0.254 364 G HA3 -0.183 3.774 3.960 -0.005 0.000 0.254 364 G C -0.505 174.450 174.900 0.092 0.000 0.981 364 G CA 0.141 45.242 45.100 0.003 0.000 0.670 364 G HN 0.762 nan 8.290 nan 0.000 0.528 365 V N 0.989 120.973 119.914 0.116 0.000 2.370 365 V HA 0.674 4.792 4.120 -0.005 0.000 0.279 365 V C 0.571 176.749 176.094 0.139 0.000 1.029 365 V CA -0.585 61.788 62.300 0.121 0.000 0.870 365 V CB 1.573 33.459 31.823 0.105 0.000 0.984 365 V HN 0.455 nan 8.190 nan 0.000 0.451 366 R N 4.951 125.544 120.500 0.155 0.000 2.513 366 R HA 0.348 4.685 4.340 -0.005 0.000 0.301 366 R C -1.555 174.896 176.300 0.251 0.000 0.968 366 R CA -0.609 55.589 56.100 0.163 0.000 0.872 366 R CB 1.614 31.972 30.300 0.096 0.000 1.177 366 R HN 0.847 nan 8.270 nan 0.000 0.444 367 W N 6.432 127.757 121.300 0.041 0.000 2.361 367 W HA 0.326 4.983 4.660 -0.005 0.000 0.314 367 W C -1.257 175.292 176.519 0.050 0.000 1.041 367 W CA -0.599 56.777 57.345 0.052 0.000 1.241 367 W CB 1.702 31.203 29.460 0.068 0.000 1.279 367 W HN 0.518 nan 8.180 nan 0.000 0.436 368 E N 4.741 124.618 120.200 -0.538 0.000 2.121 368 E HA 0.275 4.622 4.350 -0.005 0.000 0.255 368 E C -0.998 175.128 176.600 -0.789 0.000 0.906 368 E CA -0.110 55.993 56.400 -0.495 0.000 0.745 368 E CB 1.752 31.292 29.700 -0.267 0.000 1.155 368 E HN 0.322 nan 8.360 nan 0.000 0.424 369 S N 1.446 116.712 115.700 -0.723 0.000 2.543 369 S HA 0.172 4.639 4.470 -0.005 0.000 0.274 369 S C 0.223 174.693 174.600 -0.216 0.000 1.149 369 S CA -0.646 57.226 58.200 -0.546 0.000 0.866 369 S CB 0.550 63.195 63.200 -0.926 0.000 1.111 369 S HN 0.600 nan 8.310 nan 0.000 0.457 370 H N 3.190 122.103 119.070 -0.262 0.000 2.563 370 H HA 0.287 4.841 4.556 -0.005 0.000 0.264 370 H C 1.081 176.225 175.328 -0.306 0.000 0.957 370 H CA 0.241 56.157 56.048 -0.219 0.000 1.173 370 H CB -0.708 28.915 29.762 -0.233 0.000 1.420 370 H HN 0.675 nan 8.280 nan 0.000 0.551 371 I N 0.051 120.140 120.570 -0.802 0.000 2.836 371 I HA 0.305 4.472 4.170 -0.005 0.000 0.285 371 I C -0.652 175.114 176.117 -0.584 0.000 1.174 371 I CA -0.704 60.089 61.300 -0.845 0.000 1.405 371 I CB 0.477 38.048 38.000 -0.715 0.000 1.385 371 I HN 0.077 nan 8.210 nan 0.000 0.594 372 Y N 2.936 122.974 120.300 -0.437 0.000 2.656 372 Y HA 0.735 5.282 4.550 -0.005 0.000 0.334 372 Y C -0.540 175.395 175.900 0.057 0.000 1.179 372 Y CA -1.506 56.501 58.100 -0.155 0.000 1.050 372 Y CB 0.454 38.904 38.460 -0.015 0.000 1.308 372 Y HN 0.830 nan 8.280 nan 0.000 0.456 373 A N 1.246 124.303 122.820 0.395 0.000 2.522 373 A HA 0.451 4.768 4.320 -0.005 0.000 0.256 373 A C 1.383 179.128 177.584 0.268 0.000 1.086 373 A CA 1.044 53.260 52.037 0.298 0.000 0.763 373 A CB -1.324 17.848 19.000 0.286 0.000 1.024 373 A HN 2.271 nan 8.150 nan 0.000 0.502 374 G N 0.884 109.768 108.800 0.139 0.000 2.213 374 G HA2 -0.259 3.698 3.960 -0.005 0.000 0.236 374 G HA3 -0.259 3.698 3.960 -0.005 0.000 0.236 374 G C 0.176 175.083 174.900 0.011 0.000 0.991 374 G CA 0.346 45.513 45.100 0.112 0.000 0.629 374 G HN 1.538 nan 8.290 nan 0.000 0.517 375 Y N 2.861 122.948 120.300 -0.356 0.000 2.425 375 Y HA 0.520 5.067 4.550 -0.004 0.000 0.331 375 Y C 0.487 176.236 175.900 -0.253 0.000 1.157 375 Y CA 0.802 58.562 58.100 -0.566 0.000 1.372 375 Y CB 0.890 38.652 38.460 -1.164 0.000 1.253 375 Y HN 0.074 nan 8.280 nan 0.000 0.536 376 T N 6.734 120.731 114.554 -0.929 0.000 2.749 376 T HA 0.324 4.671 4.350 -0.005 0.000 0.287 376 T C -0.679 173.451 174.700 -0.950 0.000 0.970 376 T CA -0.624 61.074 62.100 -0.670 0.000 0.980 376 T CB 0.509 69.176 68.868 -0.335 0.000 0.924 376 T HN 0.467 nan 8.240 nan 0.000 0.456 377 V N 7.720 127.350 119.914 -0.473 0.000 2.439 377 V HA 0.204 4.321 4.120 -0.005 0.000 0.271 377 V C -1.894 174.147 176.094 -0.089 0.000 1.040 377 V CA -1.572 60.629 62.300 -0.165 0.000 1.002 377 V CB 0.169 31.998 31.823 0.011 0.000 1.000 377 V HN 0.703 nan 8.190 nan 0.000 0.477 378 P HA 0.280 nan 4.420 nan 0.000 0.277 378 P C -2.094 175.138 177.300 -0.115 0.000 1.240 378 P CA -1.798 61.315 63.100 0.022 0.000 0.798 378 P CB 0.315 32.206 31.700 0.319 0.000 0.979 379 P HA -0.022 nan 4.420 nan 0.000 0.240 379 P C 0.660 177.678 177.300 -0.470 0.000 1.190 379 P CA 1.019 63.858 63.100 -0.434 0.000 0.781 379 P CB -0.100 31.294 31.700 -0.509 0.000 0.931 380 Y N -1.283 118.816 120.300 -0.334 0.000 2.509 380 Y HA -0.027 4.520 4.550 -0.005 0.000 0.293 380 Y C 1.169 176.669 175.900 -0.666 0.000 1.133 380 Y CA 0.405 58.137 58.100 -0.613 0.000 1.283 380 Y CB -0.693 37.212 38.460 -0.925 0.000 1.001 380 Y HN -0.037 nan 8.280 nan 0.000 0.555 381 Y N -0.693 119.749 120.300 0.238 0.000 2.876 381 Y HA 0.231 4.779 4.550 -0.005 0.000 0.318 381 Y C 0.446 176.425 175.900 0.130 0.000 1.275 381 Y CA -2.008 56.224 58.100 0.220 0.000 1.144 381 Y CB -0.060 38.565 38.460 0.274 0.000 1.376 381 Y HN -0.168 nan 8.280 nan 0.000 0.589 382 D N -0.360 120.211 120.400 0.286 0.000 2.371 382 D HA -0.024 4.613 4.640 -0.005 0.000 0.242 382 D C 0.902 177.298 176.300 0.160 0.000 1.218 382 D CA 0.415 54.512 54.000 0.161 0.000 0.945 382 D CB 1.296 42.162 40.800 0.110 0.000 1.137 382 D HN 0.597 nan 8.370 nan 0.000 0.464 383 S N 0.308 116.079 115.700 0.119 0.000 2.496 383 S HA -0.053 4.414 4.470 -0.005 0.000 0.224 383 S C 1.303 175.976 174.600 0.122 0.000 0.996 383 S CA -0.338 57.929 58.200 0.112 0.000 0.927 383 S CB -0.319 62.937 63.200 0.093 0.000 0.774 383 S HN 0.563 nan 8.310 nan 0.000 0.524 384 M N 2.422 122.096 119.600 0.123 0.000 2.269 384 M HA 0.213 4.690 4.480 -0.005 0.000 0.350 384 M C 0.701 177.096 176.300 0.158 0.000 1.429 384 M CA 0.139 55.509 55.300 0.118 0.000 1.063 384 M CB 0.499 33.156 32.600 0.093 0.000 1.841 384 M HN 0.516 nan 8.290 nan 0.000 0.455 385 I N 1.010 121.655 120.570 0.124 0.000 4.323 385 I HA 0.577 4.745 4.170 -0.005 0.000 0.328 385 I C 0.590 176.693 176.117 -0.024 0.000 1.310 385 I CA -0.181 61.176 61.300 0.095 0.000 1.186 385 I CB 0.529 38.560 38.000 0.053 0.000 1.130 385 I HN 0.643 nan 8.210 nan 0.000 0.411 386 G N 1.119 109.894 108.800 -0.042 0.000 2.495 386 G HA2 0.542 4.499 3.960 -0.005 0.000 0.294 386 G HA3 0.542 4.499 3.960 -0.005 0.000 0.294 386 G C -1.986 172.782 174.900 -0.221 0.000 1.397 386 G CA -0.871 44.046 45.100 -0.304 0.000 0.790 386 G HN 0.053 nan 8.290 nan 0.000 0.486 387 K N -0.151 120.009 120.400 -0.400 0.000 2.507 387 K HA 0.504 4.821 4.320 -0.005 0.000 0.251 387 K C -1.659 174.912 176.600 -0.048 0.000 0.943 387 K CA -0.778 55.423 56.287 -0.145 0.000 0.794 387 K CB 2.818 35.240 32.500 -0.130 0.000 1.188 387 K HN 0.324 nan 8.250 nan 0.000 0.428 388 L N 4.656 125.995 121.223 0.193 0.000 2.287 388 L HA 0.520 4.857 4.340 -0.005 0.000 0.287 388 L C -1.436 175.538 176.870 0.173 0.000 1.022 388 L CA -0.487 54.552 54.840 0.332 0.000 0.814 388 L CB 0.758 43.050 42.059 0.389 0.000 1.217 388 L HN 0.529 nan 8.230 nan 0.000 0.420 389 I N 4.974 125.636 120.570 0.153 0.000 2.418 389 I HA 0.427 4.595 4.170 -0.005 0.000 0.287 389 I C -0.782 175.410 176.117 0.125 0.000 1.008 389 I CA -0.079 61.285 61.300 0.106 0.000 1.104 389 I CB 1.650 39.683 38.000 0.055 0.000 1.264 389 I HN 0.482 nan 8.210 nan 0.000 0.438 390 C N 5.336 124.710 119.300 0.123 0.000 2.408 390 C HA 0.554 5.012 4.460 -0.005 0.000 0.321 390 C C -0.501 174.569 174.990 0.135 0.000 1.245 390 C CA -0.826 58.264 59.018 0.119 0.000 1.523 390 C CB 0.850 28.646 27.740 0.093 0.000 2.178 390 C HN 0.692 nan 8.230 nan 0.000 0.488 391 Y N 1.654 121.948 120.300 -0.011 0.000 2.487 391 Y HA 0.808 5.354 4.550 -0.006 0.000 0.337 391 Y C 0.174 176.023 175.900 -0.086 0.000 1.076 391 Y CA 0.066 58.146 58.100 -0.032 0.000 1.115 391 Y CB 1.625 40.051 38.460 -0.057 0.000 1.235 391 Y HN 0.830 nan 8.280 nan 0.000 0.468 392 G N 2.935 111.166 108.800 -0.949 0.000 2.692 392 G HA2 0.220 4.178 3.960 -0.005 0.000 0.291 392 G HA3 0.220 4.178 3.960 -0.005 0.000 0.291 392 G C -0.520 173.832 174.900 -0.913 0.000 1.423 392 G CA -0.558 44.107 45.100 -0.726 0.000 0.843 392 G HN 0.653 nan 8.290 nan 0.000 0.486 393 E N -0.603 119.337 120.200 -0.433 0.000 2.338 393 E HA -0.086 4.261 4.350 -0.005 0.000 0.197 393 E C 0.401 176.897 176.600 -0.174 0.000 1.007 393 E CA 1.124 57.390 56.400 -0.224 0.000 0.849 393 E CB -0.233 29.427 29.700 -0.068 0.000 0.774 393 E HN 0.539 nan 8.360 nan 0.000 0.506 394 N N -1.195 117.385 118.700 -0.200 0.000 2.732 394 N HA 0.184 4.921 4.740 -0.005 0.000 0.259 394 N C 0.155 175.534 175.510 -0.218 0.000 1.402 394 N CA -0.855 52.101 53.050 -0.156 0.000 0.829 394 N CB 1.084 39.494 38.487 -0.128 0.000 1.495 394 N HN -0.193 nan 8.380 nan 0.000 0.511 395 R N -0.573 119.715 120.500 -0.354 0.000 2.091 395 R HA -0.135 4.202 4.340 -0.005 0.000 0.238 395 R C 0.194 176.286 176.300 -0.347 0.000 1.136 395 R CA 1.966 57.682 56.100 -0.640 0.000 0.959 395 R CB -0.391 29.379 30.300 -0.884 0.000 0.856 395 R HN 0.633 nan 8.270 nan 0.000 0.437 396 D N -0.348 119.904 120.400 -0.248 0.000 2.117 396 D HA -0.136 4.501 4.640 -0.005 0.000 0.197 396 D C 1.901 178.132 176.300 -0.115 0.000 0.987 396 D CA 1.229 55.133 54.000 -0.160 0.000 0.829 396 D CB -0.169 40.556 40.800 -0.125 0.000 0.961 396 D HN 0.091 nan 8.370 nan 0.000 0.460 397 V N 1.279 121.117 119.914 -0.126 0.000 2.358 397 V HA -0.210 3.907 4.120 -0.005 0.000 0.246 397 V C 2.508 178.543 176.094 -0.098 0.000 1.047 397 V CA 1.702 63.938 62.300 -0.106 0.000 1.035 397 V CB -0.801 30.946 31.823 -0.126 0.000 0.658 397 V HN 0.181 nan 8.190 nan 0.000 0.452 398 A N -0.044 122.704 122.820 -0.120 0.000 1.902 398 A HA -0.176 4.141 4.320 -0.005 0.000 0.217 398 A C 2.190 179.784 177.584 0.016 0.000 1.181 398 A CA 1.944 53.949 52.037 -0.053 0.000 0.623 398 A CB -0.525 18.474 19.000 -0.001 0.000 0.818 398 A HN 0.510 nan 8.150 nan 0.000 0.443 399 I N -0.441 120.135 120.570 0.011 0.000 2.252 399 I HA -0.240 3.928 4.170 -0.005 0.000 0.245 399 I C 2.973 179.126 176.117 0.059 0.000 1.102 399 I CA 0.934 62.282 61.300 0.080 0.000 1.385 399 I CB -0.338 37.704 38.000 0.071 0.000 1.064 399 I HN 0.358 nan 8.210 nan 0.000 0.414 400 A N 0.922 123.752 122.820 0.017 0.000 1.902 400 A HA -0.215 4.102 4.320 -0.005 0.000 0.217 400 A C 2.387 179.986 177.584 0.025 0.000 1.181 400 A CA 1.579 53.627 52.037 0.017 0.000 0.623 400 A CB -0.565 18.434 19.000 -0.002 0.000 0.818 400 A HN 0.314 nan 8.150 nan 0.000 0.443 401 R N -1.932 118.579 120.500 0.019 0.000 2.092 401 R HA -0.070 4.267 4.340 -0.005 0.000 0.231 401 R C 2.172 178.500 176.300 0.046 0.000 1.119 401 R CA 1.520 57.638 56.100 0.030 0.000 0.970 401 R CB -0.332 29.979 30.300 0.018 0.000 0.864 401 R HN 0.555 nan 8.270 nan 0.000 0.440 402 M N 1.391 121.027 119.600 0.059 0.000 2.117 402 M HA -0.143 4.334 4.480 -0.005 0.000 0.262 402 M C 1.584 177.917 176.300 0.056 0.000 1.065 402 M CA 1.786 57.129 55.300 0.071 0.000 1.114 402 M CB 0.030 32.686 32.600 0.094 0.000 1.361 402 M HN -0.120 nan 8.290 nan 0.000 0.408 403 K N -0.256 120.175 120.400 0.053 0.000 2.032 403 K HA -0.158 4.159 4.320 -0.005 0.000 0.209 403 K C 1.815 178.433 176.600 0.029 0.000 1.048 403 K CA 2.026 58.338 56.287 0.041 0.000 0.927 403 K CB -0.514 32.012 32.500 0.043 0.000 0.712 403 K HN 0.594 nan 8.250 nan 0.000 0.441 404 N N 0.447 119.164 118.700 0.029 0.000 2.142 404 N HA -0.129 4.608 4.740 -0.005 0.000 0.186 404 N C 1.931 177.450 175.510 0.014 0.000 1.023 404 N CA 0.734 53.796 53.050 0.021 0.000 0.852 404 N CB -0.106 38.397 38.487 0.026 0.000 0.998 404 N HN 0.168 nan 8.380 nan 0.000 0.424 405 A N 1.561 124.393 122.820 0.021 0.000 1.902 405 A HA -0.080 4.237 4.320 -0.005 0.000 0.217 405 A C 2.163 179.738 177.584 -0.014 0.000 1.181 405 A CA 1.018 53.058 52.037 0.006 0.000 0.623 405 A CB -0.760 18.262 19.000 0.036 0.000 0.818 405 A HN 0.160 nan 8.150 nan 0.000 0.443 406 L N -0.883 120.346 121.223 0.009 0.000 2.131 406 L HA -0.251 4.086 4.340 -0.005 0.000 0.210 406 L C 2.793 179.657 176.870 -0.010 0.000 1.092 406 L CA 1.472 56.316 54.840 0.006 0.000 0.759 406 L CB -0.474 41.600 42.059 0.025 0.000 0.903 406 L HN 0.489 nan 8.230 nan 0.000 0.435 407 Q N -0.400 119.396 119.800 -0.007 0.000 2.230 407 Q HA -0.173 4.164 4.340 -0.005 0.000 0.202 407 Q C 1.869 177.854 176.000 -0.025 0.000 0.963 407 Q CA 1.103 56.899 55.803 -0.012 0.000 0.866 407 Q CB 0.106 28.841 28.738 -0.004 0.000 0.931 407 Q HN 0.551 nan 8.270 nan 0.000 0.452 408 E N 0.105 120.285 120.200 -0.033 0.000 2.318 408 E HA -0.036 4.312 4.350 -0.005 0.000 0.193 408 E C -0.117 176.441 176.600 -0.070 0.000 0.998 408 E CA -0.220 56.160 56.400 -0.033 0.000 0.859 408 E CB 0.264 29.951 29.700 -0.022 0.000 0.812 408 E HN 0.082 nan 8.360 nan 0.000 0.492 409 L N 2.132 123.281 121.223 -0.123 0.000 2.500 409 L HA 0.115 4.452 4.340 -0.005 0.000 0.272 409 L C -0.660 176.140 176.870 -0.117 0.000 1.149 409 L CA 0.713 55.433 54.840 -0.200 0.000 0.897 409 L CB 0.092 42.044 42.059 -0.179 0.000 1.178 409 L HN -0.060 nan 8.230 nan 0.000 0.473 410 I N 7.014 127.494 120.570 -0.149 0.000 2.382 410 I HA 0.368 4.535 4.170 -0.005 0.000 0.286 410 I C -0.590 175.552 176.117 0.042 0.000 1.002 410 I CA -0.168 61.099 61.300 -0.055 0.000 1.135 410 I CB 1.159 39.126 38.000 -0.055 0.000 1.288 410 I HN 0.479 nan 8.210 nan 0.000 0.448 411 I N 5.611 126.249 120.570 0.113 0.000 2.583 411 I HA 0.292 4.459 4.170 -0.005 0.000 0.276 411 I C -1.146 175.040 176.117 0.114 0.000 1.089 411 I CA -0.485 60.935 61.300 0.199 0.000 1.103 411 I CB 0.972 39.108 38.000 0.227 0.000 1.209 411 I HN 0.390 nan 8.210 nan 0.000 0.484 412 D N 3.435 123.897 120.400 0.103 0.000 2.268 412 D HA 0.638 5.275 4.640 -0.005 0.000 0.249 412 D C 1.086 177.418 176.300 0.054 0.000 1.008 412 D CA 0.332 54.370 54.000 0.062 0.000 0.939 412 D CB 2.064 42.893 40.800 0.048 0.000 1.170 412 D HN 0.705 nan 8.370 nan 0.000 0.468 413 G N -0.058 108.761 108.800 0.031 0.000 2.258 413 G HA2 -0.208 3.749 3.960 -0.005 0.000 0.233 413 G HA3 -0.208 3.749 3.960 -0.005 0.000 0.233 413 G C 0.314 175.219 174.900 0.008 0.000 1.006 413 G CA 0.450 45.560 45.100 0.018 0.000 0.620 413 G HN 0.627 nan 8.290 nan 0.000 0.511 414 I N -2.620 117.960 120.570 0.016 0.000 3.042 414 I HA 0.802 4.969 4.170 -0.005 0.000 0.310 414 I C -0.317 175.808 176.117 0.013 0.000 1.117 414 I CA -1.615 59.690 61.300 0.009 0.000 1.003 414 I CB 1.729 39.735 38.000 0.011 0.000 1.228 414 I HN -0.096 nan 8.210 nan 0.000 0.443 415 K N 2.034 122.435 120.400 0.002 0.000 2.205 415 K HA 0.556 4.873 4.320 -0.005 0.000 0.279 415 K C -0.277 176.329 176.600 0.010 0.000 1.027 415 K CA -0.381 55.903 56.287 -0.005 0.000 0.932 415 K CB 1.532 34.015 32.500 -0.028 0.000 1.032 415 K HN 0.881 nan 8.250 nan 0.000 0.466 416 T N -1.687 112.876 114.554 0.014 0.000 2.865 416 T HA 0.208 4.556 4.350 -0.005 0.000 0.294 416 T C 0.304 175.018 174.700 0.023 0.000 1.119 416 T CA -1.027 61.095 62.100 0.037 0.000 1.007 416 T CB 1.018 69.928 68.868 0.069 0.000 1.225 416 T HN 0.591 nan 8.240 nan 0.000 0.515 417 N N 0.569 119.298 118.700 0.049 0.000 2.313 417 N HA 0.052 4.790 4.740 -0.005 0.000 0.207 417 N C 1.336 176.880 175.510 0.056 0.000 1.141 417 N CA -0.190 52.891 53.050 0.053 0.000 0.830 417 N CB -0.537 38.007 38.487 0.094 0.000 1.008 417 N HN 0.383 nan 8.380 nan 0.000 0.481 418 V N 1.041 120.989 119.914 0.056 0.000 2.287 418 V HA -0.265 3.852 4.120 -0.005 0.000 0.248 418 V C 1.705 177.819 176.094 0.034 0.000 1.053 418 V CA 2.152 64.484 62.300 0.053 0.000 1.027 418 V CB -0.444 31.410 31.823 0.052 0.000 0.646 418 V HN 0.261 nan 8.190 nan 0.000 0.447 419 D N -0.265 120.148 120.400 0.022 0.000 2.149 419 D HA -0.154 4.483 4.640 -0.005 0.000 0.198 419 D C 1.940 178.251 176.300 0.019 0.000 0.990 419 D CA 1.213 55.222 54.000 0.014 0.000 0.839 419 D CB -0.327 40.475 40.800 0.004 0.000 0.948 419 D HN 0.389 nan 8.370 nan 0.000 0.460 420 L N 0.899 122.138 121.223 0.027 0.000 2.056 420 L HA -0.157 4.180 4.340 -0.005 0.000 0.207 420 L C 1.994 178.879 176.870 0.025 0.000 1.078 420 L CA 1.624 56.489 54.840 0.042 0.000 0.749 420 L CB -0.482 41.627 42.059 0.083 0.000 0.901 420 L HN -0.115 nan 8.230 nan 0.000 0.433 421 Q N -0.104 119.710 119.800 0.022 0.000 2.084 421 Q HA -0.181 4.156 4.340 -0.005 0.000 0.202 421 Q C 2.393 178.382 176.000 -0.019 0.000 0.978 421 Q CA 2.198 57.998 55.803 -0.005 0.000 0.844 421 Q CB -0.398 28.353 28.738 0.021 0.000 0.898 421 Q HN 0.625 nan 8.270 nan 0.000 0.426 422 I N 0.301 120.874 120.570 0.005 0.000 2.226 422 I HA -0.293 3.874 4.170 -0.005 0.000 0.245 422 I C 2.586 178.711 176.117 0.012 0.000 1.100 422 I CA 1.134 62.441 61.300 0.011 0.000 1.374 422 I CB -0.209 37.801 38.000 0.017 0.000 1.057 422 I HN 0.146 nan 8.210 nan 0.000 0.413 423 R N 0.574 121.082 120.500 0.014 0.000 2.081 423 R HA -0.141 4.196 4.340 -0.005 0.000 0.235 423 R C 2.328 178.641 176.300 0.022 0.000 1.131 423 R CA 1.528 57.644 56.100 0.026 0.000 0.960 423 R CB -0.357 29.962 30.300 0.032 0.000 0.856 423 R HN 0.343 nan 8.270 nan 0.000 0.436 424 I N 0.374 120.926 120.570 -0.030 0.000 2.179 424 I HA -0.301 3.867 4.170 -0.005 0.000 0.242 424 I C 2.277 178.288 176.117 -0.176 0.000 1.088 424 I CA 1.063 62.291 61.300 -0.121 0.000 1.357 424 I CB -0.231 37.625 38.000 -0.239 0.000 1.051 424 I HN 0.143 nan 8.210 nan 0.000 0.409 425 M N 0.265 119.784 119.600 -0.135 0.000 2.202 425 M HA -0.176 4.301 4.480 -0.005 0.000 0.262 425 M C 1.677 178.073 176.300 0.160 0.000 1.063 425 M CA 1.594 56.914 55.300 0.033 0.000 1.097 425 M CB -1.446 31.183 32.600 0.047 0.000 1.382 425 M HN 0.285 nan 8.290 nan 0.000 0.413 426 N N 0.590 119.349 118.700 0.099 0.000 2.467 426 N HA -0.048 4.689 4.740 -0.005 0.000 0.184 426 N C 0.254 175.840 175.510 0.127 0.000 1.106 426 N CA 0.241 53.352 53.050 0.101 0.000 0.892 426 N CB -0.126 38.401 38.487 0.067 0.000 0.969 426 N HN 0.396 nan 8.380 nan 0.000 0.454 427 D N 1.745 122.246 120.400 0.169 0.000 2.401 427 D HA -0.059 4.578 4.640 -0.005 0.000 0.254 427 D C 1.147 177.564 176.300 0.194 0.000 1.192 427 D CA 0.047 54.167 54.000 0.200 0.000 0.885 427 D CB 1.158 42.115 40.800 0.263 0.000 1.147 427 D HN 0.371 nan 8.370 nan 0.000 0.478 428 E N 3.540 123.823 120.200 0.138 0.000 2.153 428 E HA -0.227 4.120 4.350 -0.005 0.000 0.194 428 E C 0.777 177.419 176.600 0.069 0.000 0.988 428 E CA 0.750 57.205 56.400 0.092 0.000 0.811 428 E CB -0.006 29.734 29.700 0.066 0.000 0.746 428 E HN 0.386 nan 8.360 nan 0.000 0.466 429 N N 0.372 119.103 118.700 0.051 0.000 2.216 429 N HA -0.097 4.640 4.740 -0.005 0.000 0.183 429 N C 1.635 177.093 175.510 -0.087 0.000 1.017 429 N CA 1.020 54.023 53.050 -0.078 0.000 0.861 429 N CB -0.373 37.942 38.487 -0.287 0.000 0.986 429 N HN 0.248 nan 8.380 nan 0.000 0.428 430 F N 2.367 122.231 119.950 -0.143 0.000 2.134 430 F HA -0.132 4.392 4.527 -0.005 0.000 0.299 430 F C 2.392 178.166 175.800 -0.044 0.000 1.097 430 F CA 1.308 59.256 58.000 -0.087 0.000 1.264 430 F CB -0.055 38.938 39.000 -0.013 0.000 1.001 430 F HN -0.018 nan 8.300 nan 0.000 0.479 431 Q N -1.103 118.645 119.800 -0.087 0.000 2.170 431 Q HA -0.277 4.060 4.340 -0.005 0.000 0.203 431 Q C 1.936 177.825 176.000 -0.185 0.000 0.976 431 Q CA 1.818 57.522 55.803 -0.164 0.000 0.858 431 Q CB -0.402 28.335 28.738 -0.002 0.000 0.907 431 Q HN 0.622 nan 8.270 nan 0.000 0.433 432 H N -0.624 118.336 119.070 -0.184 0.000 2.403 432 H HA 0.110 4.663 4.556 -0.004 0.000 0.298 432 H C 0.576 175.781 175.328 -0.205 0.000 1.059 432 H CA 1.249 57.200 56.048 -0.160 0.000 1.363 432 H CB 0.091 29.787 29.762 -0.110 0.000 1.410 432 H HN 0.281 nan 8.280 nan 0.000 0.528 433 G N -2.025 106.633 108.800 -0.237 0.000 2.707 433 G HA2 0.212 4.169 3.960 -0.005 0.000 0.686 433 G HA3 0.212 4.169 3.960 -0.005 0.000 0.686 433 G C 0.714 175.554 174.900 -0.099 0.000 1.315 433 G CA 0.070 45.010 45.100 -0.267 0.000 0.832 433 G HN 1.267 nan 8.290 nan 0.000 0.573 434 G N -1.499 107.262 108.800 -0.065 0.000 2.147 434 G HA2 0.170 4.128 3.960 -0.005 0.000 0.244 434 G HA3 0.170 4.128 3.960 -0.005 0.000 0.244 434 G C 0.941 175.856 174.900 0.027 0.000 1.005 434 G CA 1.483 46.590 45.100 0.011 0.000 0.713 434 G HN 2.817 nan 8.290 nan 0.000 0.515 435 T N -0.523 114.021 114.554 -0.016 0.000 2.930 435 T HA 0.473 4.820 4.350 -0.005 0.000 0.306 435 T C 0.851 175.592 174.700 0.068 0.000 1.045 435 T CA 0.137 62.211 62.100 -0.043 0.000 1.134 435 T CB 1.355 70.059 68.868 -0.275 0.000 0.961 435 T HN 0.918 nan 8.240 nan 0.000 0.545 436 N N 2.273 121.037 118.700 0.106 0.000 2.327 436 N HA 0.143 4.880 4.740 -0.005 0.000 0.257 436 N C 1.403 176.958 175.510 0.075 0.000 1.281 436 N CA -0.599 52.507 53.050 0.094 0.000 0.942 436 N CB -0.011 38.531 38.487 0.091 0.000 1.199 436 N HN 0.823 nan 8.380 nan 0.000 0.532 437 I N -3.928 116.603 120.570 -0.065 0.000 2.567 437 I HA -0.146 4.021 4.170 -0.005 0.000 0.257 437 I C 0.804 176.810 176.117 -0.185 0.000 1.184 437 I CA 1.252 62.464 61.300 -0.148 0.000 1.451 437 I CB -0.455 37.413 38.000 -0.220 0.000 1.089 437 I HN 0.418 nan 8.210 nan 0.000 0.441 438 H N -0.817 118.316 119.070 0.106 0.000 2.553 438 H HA 0.033 4.587 4.556 -0.005 0.000 0.265 438 H C 1.605 176.973 175.328 0.067 0.000 0.964 438 H CA 0.585 56.673 56.048 0.067 0.000 1.156 438 H CB -0.339 29.456 29.762 0.056 0.000 1.411 438 H HN 0.447 nan 8.280 nan 0.000 0.558 439 Y N 1.853 122.214 120.300 0.103 0.000 2.053 439 Y HA -0.280 4.267 4.550 -0.005 0.000 0.277 439 Y C 2.468 178.404 175.900 0.060 0.000 1.159 439 Y CA 1.375 59.526 58.100 0.085 0.000 1.125 439 Y CB -0.472 38.041 38.460 0.089 0.000 0.969 439 Y HN 0.109 nan 8.280 nan 0.000 0.492 440 L N 0.776 122.020 121.223 0.035 0.000 2.042 440 L HA -0.235 4.102 4.340 -0.005 0.000 0.210 440 L C 2.126 178.917 176.870 -0.133 0.000 1.076 440 L CA 2.212 57.017 54.840 -0.057 0.000 0.749 440 L CB -0.866 41.203 42.059 0.017 0.000 0.893 440 L HN 0.339 nan 8.230 nan 0.000 0.432 441 E N -0.812 119.330 120.200 -0.096 0.000 2.077 441 E HA -0.235 4.112 4.350 -0.005 0.000 0.193 441 E C 2.176 178.712 176.600 -0.106 0.000 0.989 441 E CA 1.402 57.744 56.400 -0.096 0.000 0.800 441 E CB -0.058 29.607 29.700 -0.059 0.000 0.746 441 E HN 0.467 nan 8.360 nan 0.000 0.452 442 K N 0.673 120.992 120.400 -0.134 0.000 2.057 442 K HA -0.155 4.162 4.320 -0.005 0.000 0.206 442 K C 2.164 178.635 176.600 -0.214 0.000 1.050 442 K CA 1.002 57.196 56.287 -0.154 0.000 0.935 442 K CB -0.045 32.370 32.500 -0.143 0.000 0.715 442 K HN -0.047 nan 8.250 nan 0.000 0.439 443 K N 1.280 121.463 120.400 -0.362 0.000 2.026 443 K HA -0.131 4.186 4.320 -0.005 0.000 0.208 443 K C 2.032 178.559 176.600 -0.122 0.000 1.048 443 K CA 1.186 57.294 56.287 -0.297 0.000 0.929 443 K CB -0.023 32.249 32.500 -0.379 0.000 0.713 443 K HN 0.053 nan 8.250 nan 0.000 0.439 444 L N -0.400 120.771 121.223 -0.087 0.000 2.109 444 L HA 0.054 4.391 4.340 -0.005 0.000 0.207 444 L C 1.234 178.101 176.870 -0.006 0.000 1.086 444 L CA 0.687 55.521 54.840 -0.010 0.000 0.760 444 L CB -0.298 41.779 42.059 0.031 0.000 0.910 444 L HN 0.554 nan 8.230 nan 0.000 0.437 445 G N 0.000 108.780 108.800 -0.034 0.000 5.446 445 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 445 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 445 G CA 0.000 45.086 45.100 -0.024 0.000 0.502 445 G HN 0.000 nan 8.290 nan 0.000 0.925