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 3puo_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIAGSMVALV TPFDAQGRLD WDSLAKLVDF HLQDGTNAIV AVGTTGESAT DATA SEQUENCE LDVEEHIQVV RRVVDQVKGR IPVIAGTGAN STREAVALTE AAKSGGADAC DATA SEQUENCE LLVTPYYNKP TQEGMYQHFR HIAEAVAIPQ ILYNVPGRTS CDMLPETVER DATA SEQUENCE LSKVPNIIGI KEATGDLQRA KEVIERVGKD FLVYSGDDAT AVELMLLGGK DATA SEQUENCE GNISVTANVA PRAMSDLCAA AMRGDAAAAR AINDRLMPLH KALFIESNPI DATA SEQUENCE PVKWALHEMG LIPEGIRLPL TWLSPHCHDP LRQAMRQTGV LA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 2 I N 2.161 122.735 120.570 0.007 0.000 2.282 2 I HA 0.831 5.000 4.170 -0.002 0.000 0.290 2 I C 0.386 176.536 176.117 0.056 0.000 1.090 2 I CA -0.192 61.105 61.300 -0.004 0.000 1.231 2 I CB 0.737 38.733 38.000 -0.007 0.000 1.434 2 I HN 0.694 nan 8.210 nan 0.000 0.487 3 A N 4.338 127.167 122.820 0.015 0.000 2.544 3 A HA 0.859 5.178 4.320 -0.002 0.000 0.291 3 A C -0.144 177.446 177.584 0.010 0.000 1.055 3 A CA -0.025 52.062 52.037 0.082 0.000 0.651 3 A CB 0.734 19.802 19.000 0.113 0.000 1.296 3 A HN 1.115 nan 8.150 nan 0.000 0.431 4 G N -0.356 108.463 108.800 0.031 0.000 2.466 4 G HA2 0.306 4.265 3.960 -0.002 0.000 0.218 4 G HA3 0.306 4.265 3.960 -0.002 0.000 0.218 4 G C 0.443 175.331 174.900 -0.021 0.000 1.237 4 G CA 0.542 45.645 45.100 0.005 0.000 0.954 4 G HN 2.248 nan 8.290 nan 0.000 0.580 5 S N 0.457 116.143 115.700 -0.024 0.000 2.448 5 S HA 0.618 5.087 4.470 -0.002 0.000 0.279 5 S C 0.361 174.925 174.600 -0.061 0.000 1.195 5 S CA 0.151 58.335 58.200 -0.027 0.000 1.051 5 S CB -0.454 62.741 63.200 -0.008 0.000 0.948 5 S HN 0.514 nan 8.310 nan 0.000 0.493 6 M N 5.732 125.278 119.600 -0.090 0.000 1.999 6 M HA 0.295 4.774 4.480 -0.002 0.000 0.299 6 M C -0.417 175.807 176.300 -0.127 0.000 0.900 6 M CA -0.599 54.620 55.300 -0.136 0.000 0.904 6 M CB 1.669 34.139 32.600 -0.218 0.000 1.477 6 M HN 0.365 nan 8.290 nan 0.000 0.403 7 V N 3.121 122.948 119.914 -0.146 0.000 2.617 7 V HA 0.224 4.343 4.120 -0.002 0.000 0.304 7 V C 0.577 176.576 176.094 -0.158 0.000 1.040 7 V CA 0.344 62.541 62.300 -0.172 0.000 1.149 7 V CB 0.892 32.446 31.823 -0.448 0.000 0.914 7 V HN 0.882 nan 8.190 nan 0.000 0.487 8 A N 7.845 130.614 122.820 -0.086 0.000 3.004 8 A HA 0.420 4.739 4.320 -0.002 0.000 0.286 8 A C -0.111 177.440 177.584 -0.055 0.000 1.632 8 A CA -0.480 51.522 52.037 -0.058 0.000 1.339 8 A CB -0.477 18.520 19.000 -0.005 0.000 1.136 8 A HN 1.024 nan 8.150 nan 0.000 0.577 9 L N 2.849 124.011 121.223 -0.101 0.000 2.601 9 L HA 0.060 4.399 4.340 -0.002 0.000 0.277 9 L C 0.365 177.216 176.870 -0.032 0.000 1.219 9 L CA 0.864 55.652 54.840 -0.087 0.000 0.915 9 L CB 0.323 42.319 42.059 -0.106 0.000 1.160 9 L HN 0.366 nan 8.230 nan 0.000 0.494 10 V N 4.735 124.639 119.914 -0.017 0.000 2.881 10 V HA 0.171 4.290 4.120 -0.002 0.000 0.303 10 V C 0.560 176.603 176.094 -0.086 0.000 1.070 10 V CA -0.253 62.026 62.300 -0.034 0.000 1.074 10 V CB 1.394 33.207 31.823 -0.016 0.000 1.012 10 V HN 0.909 nan 8.190 nan 0.000 0.482 11 T N 6.721 121.166 114.554 -0.182 0.000 2.781 11 T HA 0.332 4.681 4.350 -0.002 0.000 0.305 11 T C -2.501 171.768 174.700 -0.718 0.000 1.001 11 T CA -0.901 60.986 62.100 -0.357 0.000 0.950 11 T CB 1.095 69.766 68.868 -0.328 0.000 0.955 11 T HN 0.539 nan 8.240 nan 0.000 0.471 12 P HA 0.426 nan 4.420 nan 0.000 0.279 12 P C -1.147 175.806 177.300 -0.578 0.000 1.239 12 P CA -0.475 62.361 63.100 -0.440 0.000 0.789 12 P CB 0.635 32.235 31.700 -0.167 0.000 0.933 13 F N 0.907 120.825 119.950 -0.053 0.000 2.563 13 F HA 0.285 4.812 4.527 0.001 0.000 0.316 13 F C 0.740 176.485 175.800 -0.092 0.000 1.076 13 F CA -0.866 57.074 58.000 -0.100 0.000 0.921 13 F CB 0.852 39.807 39.000 -0.074 0.000 1.209 13 F HN 0.254 nan 8.300 nan 0.000 0.462 14 D N 0.639 121.092 120.400 0.088 0.000 2.411 14 D HA 0.394 5.033 4.640 -0.002 0.000 0.251 14 D C 1.191 177.481 176.300 -0.017 0.000 1.201 14 D CA -0.199 53.806 54.000 0.008 0.000 0.996 14 D CB 0.389 41.175 40.800 -0.023 0.000 1.101 14 D HN 0.605 nan 8.370 nan 0.000 0.504 15 A N -0.026 122.757 122.820 -0.062 0.000 1.971 15 A HA -0.316 4.003 4.320 -0.002 0.000 0.222 15 A C 1.961 179.494 177.584 -0.085 0.000 1.182 15 A CA 2.081 54.059 52.037 -0.099 0.000 0.649 15 A CB -0.881 18.060 19.000 -0.099 0.000 0.818 15 A HN 0.552 nan 8.150 nan 0.000 0.458 16 Q N -2.272 117.487 119.800 -0.068 0.000 2.403 16 Q HA 0.346 4.685 4.340 -0.002 0.000 0.203 16 Q C 1.286 177.229 176.000 -0.094 0.000 0.932 16 Q CA 0.958 56.717 55.803 -0.073 0.000 0.945 16 Q CB 0.334 29.035 28.738 -0.061 0.000 1.045 16 Q HN 1.008 nan 8.270 nan 0.000 0.511 17 G N 0.147 108.894 108.800 -0.089 0.000 2.213 17 G HA2 -0.296 3.664 3.960 -0.002 0.000 0.236 17 G HA3 -0.296 3.664 3.960 -0.002 0.000 0.236 17 G C 0.020 174.796 174.900 -0.208 0.000 0.991 17 G CA -0.219 44.773 45.100 -0.180 0.000 0.629 17 G HN 0.282 nan 8.290 nan 0.000 0.517 18 R N -0.122 120.313 120.500 -0.107 0.000 2.643 18 R HA 0.485 4.824 4.340 -0.002 0.000 0.270 18 R C 0.384 176.648 176.300 -0.060 0.000 1.061 18 R CA -0.608 55.428 56.100 -0.105 0.000 1.107 18 R CB 0.496 30.741 30.300 -0.092 0.000 0.999 18 R HN 0.145 nan 8.270 nan 0.000 0.460 19 L N 2.352 123.484 121.223 -0.152 0.000 2.559 19 L HA -0.078 4.261 4.340 -0.002 0.000 0.274 19 L C 0.390 176.906 176.870 -0.590 0.000 1.205 19 L CA 0.906 55.535 54.840 -0.352 0.000 0.907 19 L CB -0.049 41.501 42.059 -0.848 0.000 1.153 19 L HN 0.485 nan 8.230 nan 0.000 0.490 20 D N 2.889 123.074 120.400 -0.359 0.000 2.456 20 D HA 0.046 4.685 4.640 -0.002 0.000 0.219 20 D C 0.601 176.836 176.300 -0.109 0.000 1.126 20 D CA -0.216 53.657 54.000 -0.212 0.000 0.890 20 D CB 0.250 41.001 40.800 -0.083 0.000 1.025 20 D HN 0.423 nan 8.370 nan 0.000 0.511 21 W N 2.050 123.362 121.300 0.022 0.000 2.465 21 W HA -0.105 4.555 4.660 0.000 0.000 0.268 21 W C 1.515 178.035 176.519 0.001 0.000 1.242 21 W CA -0.299 57.053 57.345 0.011 0.000 1.248 21 W CB 0.387 29.856 29.460 0.015 0.000 1.118 21 W HN 0.336 nan 8.180 nan 0.000 0.587 22 D N -0.160 120.371 120.400 0.217 0.000 2.097 22 D HA -0.143 4.496 4.640 -0.002 0.000 0.197 22 D C 2.107 178.455 176.300 0.080 0.000 0.984 22 D CA 1.606 55.678 54.000 0.119 0.000 0.826 22 D CB -0.845 39.997 40.800 0.070 0.000 0.973 22 D HN 0.003 nan 8.370 nan 0.000 0.460 23 S N 0.818 116.550 115.700 0.054 0.000 2.382 23 S HA -0.116 4.353 4.470 -0.002 0.000 0.228 23 S C 1.888 176.519 174.600 0.052 0.000 1.027 23 S CA 0.307 58.520 58.200 0.021 0.000 0.991 23 S CB -0.251 62.941 63.200 -0.013 0.000 0.823 23 S HN 0.141 nan 8.310 nan 0.000 0.469 24 L N 2.190 123.474 121.223 0.100 0.000 2.017 24 L HA -0.031 4.308 4.340 -0.002 0.000 0.208 24 L C 2.377 179.319 176.870 0.120 0.000 1.073 24 L CA 1.924 56.842 54.840 0.131 0.000 0.745 24 L CB -1.229 40.976 42.059 0.245 0.000 0.894 24 L HN 0.237 nan 8.230 nan 0.000 0.432 25 A N -0.426 122.463 122.820 0.115 0.000 1.865 25 A HA -0.271 4.048 4.320 -0.002 0.000 0.217 25 A C 2.336 179.965 177.584 0.075 0.000 1.191 25 A CA 2.216 54.301 52.037 0.079 0.000 0.623 25 A CB -0.627 18.410 19.000 0.062 0.000 0.826 25 A HN 0.521 nan 8.150 nan 0.000 0.444 26 K N -0.442 119.995 120.400 0.062 0.000 2.063 26 K HA -0.080 4.239 4.320 -0.002 0.000 0.208 26 K C 1.878 178.534 176.600 0.094 0.000 1.048 26 K CA 1.439 57.755 56.287 0.049 0.000 0.928 26 K CB -0.398 32.101 32.500 -0.003 0.000 0.713 26 K HN 0.471 nan 8.250 nan 0.000 0.442 27 L N 0.525 121.816 121.223 0.113 0.000 2.093 27 L HA -0.160 4.179 4.340 -0.002 0.000 0.208 27 L C 2.297 179.369 176.870 0.337 0.000 1.085 27 L CA 0.807 55.782 54.840 0.225 0.000 0.755 27 L CB -0.345 41.840 42.059 0.209 0.000 0.904 27 L HN 0.022 nan 8.230 nan 0.000 0.435 28 V N -0.465 119.576 119.914 0.212 0.000 2.358 28 V HA -0.254 3.865 4.120 -0.002 0.000 0.246 28 V C 2.101 178.286 176.094 0.152 0.000 1.047 28 V CA 1.665 64.072 62.300 0.177 0.000 1.035 28 V CB -0.419 31.461 31.823 0.095 0.000 0.658 28 V HN 0.414 nan 8.190 nan 0.000 0.452 29 D N -0.433 120.042 120.400 0.126 0.000 2.117 29 D HA -0.175 4.465 4.640 -0.002 0.000 0.197 29 D C 1.934 178.305 176.300 0.118 0.000 0.987 29 D CA 1.222 55.279 54.000 0.096 0.000 0.829 29 D CB -0.234 40.612 40.800 0.077 0.000 0.961 29 D HN 0.409 nan 8.370 nan 0.000 0.460 30 F N 1.570 121.495 119.950 -0.042 0.000 2.065 30 F HA -0.234 4.292 4.527 -0.001 0.000 0.298 30 F C 2.222 177.901 175.800 -0.201 0.000 1.112 30 F CA 1.826 59.741 58.000 -0.142 0.000 1.212 30 F CB -0.607 38.261 39.000 -0.219 0.000 0.975 30 F HN 0.068 nan 8.300 nan 0.000 0.476 31 H N -1.317 117.696 119.070 -0.094 0.000 2.436 31 H HA -0.016 4.539 4.556 -0.002 0.000 0.294 31 H C 1.967 177.212 175.328 -0.139 0.000 1.048 31 H CA 1.127 57.050 56.048 -0.207 0.000 1.353 31 H CB -0.287 29.425 29.762 -0.082 0.000 1.414 31 H HN 0.224 nan 8.280 nan 0.000 0.536 32 L N 0.654 121.897 121.223 0.032 0.000 2.131 32 L HA -0.157 4.182 4.340 -0.002 0.000 0.210 32 L C 2.195 179.045 176.870 -0.033 0.000 1.092 32 L CA 1.719 56.564 54.840 0.008 0.000 0.759 32 L CB -0.329 41.745 42.059 0.025 0.000 0.903 32 L HN 0.342 nan 8.230 nan 0.000 0.435 33 Q N -1.786 117.976 119.800 -0.064 0.000 2.376 33 Q HA -0.067 4.272 4.340 -0.002 0.000 0.206 33 Q C 0.437 176.365 176.000 -0.120 0.000 0.921 33 Q CA 0.497 56.259 55.803 -0.069 0.000 0.911 33 Q CB 0.403 29.122 28.738 -0.033 0.000 1.032 33 Q HN 0.437 nan 8.270 nan 0.000 0.510 34 D N -0.788 119.478 120.400 -0.223 0.000 2.491 34 D HA 0.163 4.802 4.640 -0.002 0.000 0.228 34 D C 0.472 176.671 176.300 -0.169 0.000 1.183 34 D CA 0.626 54.479 54.000 -0.246 0.000 0.827 34 D CB 0.935 41.457 40.800 -0.463 0.000 0.989 34 D HN 0.507 nan 8.370 nan 0.000 0.494 35 G N 0.674 109.409 108.800 -0.108 0.000 2.213 35 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.236 35 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.236 35 G C 0.765 175.636 174.900 -0.050 0.000 0.991 35 G CA 0.061 45.119 45.100 -0.069 0.000 0.629 35 G HN 0.316 nan 8.290 nan 0.000 0.517 36 T N 1.902 116.429 114.554 -0.045 0.000 2.923 36 T HA 0.146 4.495 4.350 -0.002 0.000 0.304 36 T C 1.528 176.213 174.700 -0.025 0.000 1.044 36 T CA 0.760 62.853 62.100 -0.012 0.000 1.141 36 T CB 0.523 69.422 68.868 0.051 0.000 1.023 36 T HN 0.405 nan 8.240 nan 0.000 0.533 37 N N 1.234 119.912 118.700 -0.036 0.000 2.305 37 N HA 0.170 4.909 4.740 -0.002 0.000 0.179 37 N C 0.533 176.011 175.510 -0.054 0.000 1.019 37 N CA 0.355 53.381 53.050 -0.040 0.000 0.869 37 N CB 0.266 38.728 38.487 -0.041 0.000 1.000 37 N HN 0.672 nan 8.380 nan 0.000 0.431 38 A N 0.412 123.186 122.820 -0.078 0.000 2.569 38 A HA 0.768 5.088 4.320 -0.002 0.000 0.290 38 A C -1.357 176.156 177.584 -0.118 0.000 1.136 38 A CA -0.540 51.439 52.037 -0.097 0.000 0.710 38 A CB 1.465 20.387 19.000 -0.129 0.000 1.303 38 A HN 0.028 nan 8.150 nan 0.000 0.413 39 I N 0.637 121.136 120.570 -0.118 0.000 2.499 39 I HA 0.384 4.553 4.170 -0.002 0.000 0.288 39 I C -1.033 175.013 176.117 -0.119 0.000 1.048 39 I CA -0.884 60.332 61.300 -0.139 0.000 1.062 39 I CB 2.202 40.133 38.000 -0.115 0.000 1.238 39 I HN 0.266 nan 8.210 nan 0.000 0.426 40 V N 5.819 125.658 119.914 -0.124 0.000 2.304 40 V HA 0.483 4.602 4.120 -0.002 0.000 0.269 40 V C 0.554 176.612 176.094 -0.059 0.000 1.036 40 V CA -0.390 61.855 62.300 -0.092 0.000 0.840 40 V CB 1.027 32.787 31.823 -0.104 0.000 1.036 40 V HN 0.813 nan 8.190 nan 0.000 0.466 41 A N 3.906 126.700 122.820 -0.043 0.000 2.310 41 A HA 0.670 4.989 4.320 -0.002 0.000 0.299 41 A C 0.612 178.198 177.584 0.003 0.000 1.147 41 A CA -0.274 51.748 52.037 -0.024 0.000 0.818 41 A CB 0.877 19.859 19.000 -0.030 0.000 1.096 41 A HN 1.540 nan 8.150 nan 0.000 0.495 42 V N 1.168 121.101 119.914 0.031 0.000 5.831 42 V HA -0.214 3.905 4.120 -0.002 0.000 0.322 42 V C 0.982 177.157 176.094 0.135 0.000 0.451 42 V CA 1.002 63.356 62.300 0.091 0.000 0.687 42 V CB -2.333 29.532 31.823 0.069 0.000 0.395 42 V HN 1.609 nan 8.190 nan 0.000 1.284 43 G N -0.308 108.556 108.800 0.106 0.000 2.702 43 G HA2 0.508 4.467 3.960 -0.002 0.000 0.254 43 G HA3 0.508 4.467 3.960 -0.002 0.000 0.254 43 G C 0.878 175.866 174.900 0.147 0.000 1.380 43 G CA 0.451 45.634 45.100 0.139 0.000 1.042 43 G HN 0.328 nan 8.290 nan 0.000 0.557 44 T N 0.233 114.901 114.554 0.189 0.000 2.720 44 T HA -0.134 4.215 4.350 -0.002 0.000 0.268 44 T C 2.565 177.334 174.700 0.115 0.000 1.037 44 T CA 2.178 64.373 62.100 0.158 0.000 1.144 44 T CB -0.425 68.575 68.868 0.219 0.000 0.864 44 T HN 0.405 nan 8.240 nan 0.000 0.444 45 T N 0.966 115.583 114.554 0.104 0.000 2.857 45 T HA 0.054 4.403 4.350 -0.002 0.000 0.266 45 T C 2.050 176.779 174.700 0.048 0.000 1.048 45 T CA 1.050 63.188 62.100 0.063 0.000 1.139 45 T CB -0.514 68.382 68.868 0.046 0.000 0.874 45 T HN 0.495 nan 8.240 nan 0.000 0.455 46 G N 0.920 109.751 108.800 0.051 0.000 3.155 46 G HA2 0.098 4.057 3.960 -0.002 0.000 0.213 46 G HA3 0.098 4.057 3.960 -0.002 0.000 0.213 46 G C -0.039 174.910 174.900 0.083 0.000 1.196 46 G CA -0.210 44.912 45.100 0.036 0.000 0.846 46 G HN 0.607 nan 8.290 nan 0.000 0.516 47 E N -0.211 120.053 120.200 0.107 0.000 2.246 47 E HA -0.251 4.098 4.350 -0.002 0.000 0.211 47 E C 1.651 178.342 176.600 0.152 0.000 1.278 47 E CA 0.206 56.693 56.400 0.144 0.000 0.694 47 E CB -1.585 28.254 29.700 0.231 0.000 1.166 47 E HN 0.641 nan 8.360 nan 0.000 0.370 48 S N -0.734 115.042 115.700 0.127 0.000 2.399 48 S HA -0.138 4.331 4.470 -0.002 0.000 0.231 48 S C 2.146 176.796 174.600 0.083 0.000 1.022 48 S CA 0.733 59.014 58.200 0.136 0.000 0.983 48 S CB 0.025 63.308 63.200 0.137 0.000 0.803 48 S HN 0.554 nan 8.310 nan 0.000 0.480 49 A N 2.228 125.072 122.820 0.039 0.000 1.908 49 A HA -0.058 4.261 4.320 -0.002 0.000 0.218 49 A C 2.295 179.890 177.584 0.019 0.000 1.181 49 A CA 1.937 53.973 52.037 -0.003 0.000 0.627 49 A CB -1.380 17.597 19.000 -0.037 0.000 0.818 49 A HN 0.765 nan 8.150 nan 0.000 0.445 50 T N -2.098 112.483 114.554 0.046 0.000 3.264 50 T HA 0.621 4.970 4.350 -0.002 0.000 0.257 50 T C -0.059 174.664 174.700 0.038 0.000 0.976 50 T CA -0.366 61.748 62.100 0.023 0.000 0.908 50 T CB -0.619 68.247 68.868 -0.003 0.000 1.082 50 T HN 0.174 nan 8.240 nan 0.000 0.567 51 L N 1.195 122.468 121.223 0.083 0.000 2.329 51 L HA 0.551 4.890 4.340 -0.002 0.000 0.279 51 L C -0.211 176.712 176.870 0.087 0.000 1.014 51 L CA -1.270 53.639 54.840 0.114 0.000 0.814 51 L CB 1.234 43.416 42.059 0.203 0.000 1.257 51 L HN 0.064 nan 8.230 nan 0.000 0.424 52 D N 0.674 121.120 120.400 0.077 0.000 2.390 52 D HA -0.064 4.575 4.640 -0.002 0.000 0.236 52 D C 0.892 177.253 176.300 0.102 0.000 1.189 52 D CA 0.081 54.123 54.000 0.069 0.000 0.887 52 D CB 1.327 42.168 40.800 0.067 0.000 1.198 52 D HN 0.217 nan 8.370 nan 0.000 0.444 53 V N 0.998 120.956 119.914 0.073 0.000 2.515 53 V HA -0.223 3.896 4.120 -0.002 0.000 0.250 53 V C 2.026 178.206 176.094 0.145 0.000 1.058 53 V CA 2.277 64.625 62.300 0.079 0.000 1.064 53 V CB -0.193 31.654 31.823 0.040 0.000 0.675 53 V HN 0.555 nan 8.190 nan 0.000 0.461 54 E N 0.139 120.411 120.200 0.121 0.000 2.072 54 E HA -0.212 4.137 4.350 -0.002 0.000 0.190 54 E C 2.081 178.783 176.600 0.169 0.000 0.982 54 E CA 1.729 58.206 56.400 0.128 0.000 0.803 54 E CB -0.246 29.513 29.700 0.099 0.000 0.755 54 E HN 0.728 nan 8.360 nan 0.000 0.453 55 E N -0.270 120.037 120.200 0.178 0.000 2.110 55 E HA -0.244 4.105 4.350 -0.002 0.000 0.193 55 E C 2.015 178.765 176.600 0.249 0.000 0.988 55 E CA 1.062 57.593 56.400 0.219 0.000 0.804 55 E CB -0.346 29.461 29.700 0.178 0.000 0.745 55 E HN 0.452 nan 8.360 nan 0.000 0.458 56 H N 1.765 120.915 119.070 0.133 0.000 2.251 56 H HA -0.169 4.386 4.556 -0.001 0.000 0.294 56 H C 2.286 177.685 175.328 0.118 0.000 1.078 56 H CA 2.226 58.346 56.048 0.121 0.000 1.246 56 H CB -0.127 29.693 29.762 0.097 0.000 1.358 56 H HN 0.250 nan 8.280 nan 0.000 0.488 57 I N -0.487 120.131 120.570 0.081 0.000 2.756 57 I HA -0.126 4.043 4.170 -0.002 0.000 0.262 57 I C 2.557 178.685 176.117 0.017 0.000 1.225 57 I CA 1.249 62.548 61.300 -0.003 0.000 1.472 57 I CB -0.471 37.581 38.000 0.085 0.000 1.094 57 I HN 0.248 nan 8.210 nan 0.000 0.454 58 Q N 1.338 121.195 119.800 0.095 0.000 2.172 58 Q HA -0.072 4.267 4.340 -0.002 0.000 0.200 58 Q C 2.226 178.268 176.000 0.070 0.000 0.964 58 Q CA 1.299 57.155 55.803 0.088 0.000 0.855 58 Q CB 0.222 29.092 28.738 0.219 0.000 0.918 58 Q HN 0.512 nan 8.270 nan 0.000 0.444 59 V N -0.419 119.607 119.914 0.187 0.000 2.453 59 V HA -0.177 3.942 4.120 -0.002 0.000 0.247 59 V C 2.107 178.216 176.094 0.026 0.000 1.048 59 V CA 1.137 63.554 62.300 0.194 0.000 1.049 59 V CB -0.007 31.938 31.823 0.204 0.000 0.672 59 V HN 0.231 nan 8.190 nan 0.000 0.457 60 V N -0.074 119.809 119.914 -0.052 0.000 2.358 60 V HA -0.196 3.923 4.120 -0.002 0.000 0.246 60 V C 2.612 178.668 176.094 -0.064 0.000 1.047 60 V CA 1.784 64.033 62.300 -0.086 0.000 1.035 60 V CB -0.746 30.985 31.823 -0.153 0.000 0.658 60 V HN 0.460 nan 8.190 nan 0.000 0.452 61 R N -0.053 120.408 120.500 -0.066 0.000 2.075 61 R HA -0.086 4.253 4.340 -0.002 0.000 0.232 61 R C 2.493 178.729 176.300 -0.106 0.000 1.126 61 R CA 1.294 57.348 56.100 -0.076 0.000 0.963 61 R CB -0.338 29.917 30.300 -0.075 0.000 0.858 61 R HN 0.468 nan 8.270 nan 0.000 0.435 62 R N 0.107 120.518 120.500 -0.149 0.000 2.115 62 R HA -0.025 4.314 4.340 -0.002 0.000 0.226 62 R C 2.310 178.550 176.300 -0.100 0.000 1.100 62 R CA 0.820 56.805 56.100 -0.192 0.000 0.980 62 R CB -0.110 29.968 30.300 -0.369 0.000 0.875 62 R HN 0.022 nan 8.270 nan 0.000 0.445 63 V N 0.161 120.042 119.914 -0.055 0.000 2.323 63 V HA -0.191 3.928 4.120 -0.002 0.000 0.244 63 V C 2.279 178.352 176.094 -0.034 0.000 1.041 63 V CA 1.425 63.709 62.300 -0.026 0.000 1.025 63 V CB -0.277 31.538 31.823 -0.013 0.000 0.656 63 V HN 0.092 nan 8.190 nan 0.000 0.451 64 V N 0.631 120.520 119.914 -0.042 0.000 2.282 64 V HA -0.322 3.797 4.120 -0.002 0.000 0.249 64 V C 2.275 178.346 176.094 -0.039 0.000 1.057 64 V CA 2.452 64.729 62.300 -0.038 0.000 1.032 64 V CB -0.770 31.030 31.823 -0.039 0.000 0.645 64 V HN 0.577 nan 8.190 nan 0.000 0.447 65 D N -1.001 119.369 120.400 -0.051 0.000 2.144 65 D HA -0.175 4.464 4.640 -0.002 0.000 0.199 65 D C 2.145 178.419 176.300 -0.042 0.000 0.984 65 D CA 1.219 55.188 54.000 -0.051 0.000 0.834 65 D CB -0.170 40.588 40.800 -0.071 0.000 0.955 65 D HN 0.523 nan 8.370 nan 0.000 0.465 66 Q N 0.233 120.009 119.800 -0.040 0.000 1.994 66 Q HA -0.075 4.264 4.340 -0.002 0.000 0.198 66 Q C 2.175 178.166 176.000 -0.015 0.000 0.976 66 Q CA 0.750 56.538 55.803 -0.025 0.000 0.828 66 Q CB 0.038 28.766 28.738 -0.016 0.000 0.894 66 Q HN 0.048 nan 8.270 nan 0.000 0.432 67 V N 1.199 121.105 119.914 -0.014 0.000 2.324 67 V HA -0.267 3.852 4.120 -0.002 0.000 0.250 67 V C 1.252 177.337 176.094 -0.014 0.000 1.060 67 V CA 2.024 64.318 62.300 -0.011 0.000 1.042 67 V CB -0.494 31.321 31.823 -0.014 0.000 0.650 67 V HN 0.586 nan 8.190 nan 0.000 0.450 68 K N -1.026 119.363 120.400 -0.019 0.000 3.088 68 K HA -0.271 4.048 4.320 -0.002 0.000 0.273 68 K C 0.858 177.448 176.600 -0.016 0.000 1.111 68 K CA 0.611 56.888 56.287 -0.018 0.000 0.803 68 K CB -1.422 31.068 32.500 -0.017 0.000 1.226 68 K HN 0.903 nan 8.250 nan 0.000 0.485 69 G N -1.089 107.701 108.800 -0.017 0.000 2.232 69 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.226 69 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.226 69 G C 0.705 175.597 174.900 -0.015 0.000 0.996 69 G CA 0.356 45.447 45.100 -0.015 0.000 0.626 69 G HN 0.357 nan 8.290 nan 0.000 0.509 70 R N -0.633 119.859 120.500 -0.014 0.000 2.127 70 R HA 0.130 4.469 4.340 -0.002 0.000 0.238 70 R C 0.748 177.038 176.300 -0.016 0.000 1.134 70 R CA 1.306 57.398 56.100 -0.013 0.000 0.975 70 R CB -0.029 30.265 30.300 -0.011 0.000 0.865 70 R HN 0.398 nan 8.270 nan 0.000 0.447 71 I N -0.749 119.809 120.570 -0.019 0.000 2.894 71 I HA 0.329 4.498 4.170 -0.002 0.000 0.302 71 I C -2.506 173.592 176.117 -0.031 0.000 1.188 71 I CA -3.517 57.767 61.300 -0.026 0.000 1.014 71 I CB 1.969 39.952 38.000 -0.027 0.000 1.242 71 I HN -0.277 nan 8.210 nan 0.000 0.430 72 P HA 0.326 nan 4.420 nan 0.000 0.274 72 P C -0.951 176.318 177.300 -0.052 0.000 1.231 72 P CA -0.287 62.788 63.100 -0.042 0.000 0.790 72 P CB 0.725 32.396 31.700 -0.048 0.000 0.951 73 V N 3.747 123.634 119.914 -0.046 0.000 2.409 73 V HA 0.285 4.405 4.120 -0.002 0.000 0.290 73 V C -0.168 175.897 176.094 -0.048 0.000 1.017 73 V CA -0.455 61.816 62.300 -0.050 0.000 0.841 73 V CB 1.036 32.835 31.823 -0.040 0.000 1.003 73 V HN 0.313 nan 8.190 nan 0.000 0.426 74 I N 4.242 124.775 120.570 -0.061 0.000 2.315 74 I HA 0.669 4.838 4.170 -0.002 0.000 0.291 74 I C 0.672 176.772 176.117 -0.029 0.000 1.006 74 I CA -0.199 61.071 61.300 -0.050 0.000 1.265 74 I CB 1.583 39.531 38.000 -0.087 0.000 1.387 74 I HN 0.640 nan 8.210 nan 0.000 0.475 75 A N 4.800 127.619 122.820 -0.001 0.000 2.274 75 A HA 0.711 5.030 4.320 -0.002 0.000 0.309 75 A C 0.567 178.209 177.584 0.097 0.000 1.226 75 A CA -0.490 51.559 52.037 0.020 0.000 0.853 75 A CB 0.184 19.187 19.000 0.006 0.000 1.146 75 A HN 0.853 nan 8.150 nan 0.000 0.518 76 G N 1.304 110.186 108.800 0.138 0.000 2.334 76 G HA2 0.406 4.365 3.960 -0.002 0.000 0.261 76 G HA3 0.406 4.365 3.960 -0.002 0.000 0.261 76 G C 0.659 175.747 174.900 0.313 0.000 1.257 76 G CA 0.604 45.834 45.100 0.217 0.000 0.935 76 G HN 1.267 nan 8.290 nan 0.000 0.480 77 T N -0.278 114.428 114.554 0.255 0.000 3.262 77 T HA 0.365 4.714 4.350 -0.002 0.000 0.300 77 T C 1.003 175.818 174.700 0.193 0.000 0.959 77 T CA 0.261 62.491 62.100 0.218 0.000 0.936 77 T CB 0.366 69.350 68.868 0.194 0.000 1.169 77 T HN 0.717 nan 8.240 nan 0.000 0.532 78 G N 0.803 109.751 108.800 0.247 0.000 2.569 78 G HA2 0.638 4.597 3.960 -0.002 0.000 0.249 78 G HA3 0.638 4.597 3.960 -0.002 0.000 0.249 78 G C -0.342 174.716 174.900 0.265 0.000 1.216 78 G CA -0.110 45.163 45.100 0.287 0.000 0.845 78 G HN 0.967 nan 8.290 nan 0.000 0.568 79 A N 0.687 123.650 122.820 0.239 0.000 2.608 79 A HA 0.546 4.866 4.320 -0.002 0.000 0.292 79 A C 0.272 177.764 177.584 -0.153 0.000 1.066 79 A CA -0.394 51.756 52.037 0.188 0.000 0.676 79 A CB 1.081 20.149 19.000 0.114 0.000 1.277 79 A HN 0.840 nan 8.150 nan 0.000 0.413 80 N N 0.129 118.521 118.700 -0.513 0.000 2.383 80 N HA 0.098 4.837 4.740 -0.002 0.000 0.192 80 N C -0.000 175.310 175.510 -0.333 0.000 1.141 80 N CA 0.773 53.406 53.050 -0.695 0.000 0.851 80 N CB 0.635 38.547 38.487 -0.959 0.000 0.976 80 N HN 0.471 nan 8.380 nan 0.000 0.465 81 S N -0.762 114.839 115.700 -0.166 0.000 2.659 81 S HA 0.320 4.789 4.470 -0.002 0.000 0.312 81 S C 0.687 175.297 174.600 0.017 0.000 1.114 81 S CA -0.597 57.556 58.200 -0.079 0.000 1.063 81 S CB 0.737 63.912 63.200 -0.041 0.000 0.996 81 S HN 0.189 nan 8.310 nan 0.000 0.478 82 T N 4.768 119.358 114.554 0.061 0.000 2.624 82 T HA -0.221 4.128 4.350 -0.002 0.000 0.268 82 T C 1.905 176.644 174.700 0.065 0.000 1.041 82 T CA 1.823 64.005 62.100 0.138 0.000 1.159 82 T CB -0.331 68.581 68.868 0.074 0.000 0.863 82 T HN 0.710 nan 8.240 nan 0.000 0.434 83 R N 1.094 121.610 120.500 0.027 0.000 2.105 83 R HA -0.156 4.183 4.340 -0.002 0.000 0.239 83 R C 2.412 178.735 176.300 0.039 0.000 1.135 83 R CA 1.992 58.114 56.100 0.037 0.000 0.967 83 R CB -0.218 30.090 30.300 0.014 0.000 0.861 83 R HN 0.597 nan 8.270 nan 0.000 0.442 84 E N -0.437 119.781 120.200 0.030 0.000 2.274 84 E HA -0.100 4.249 4.350 -0.002 0.000 0.194 84 E C 1.510 178.131 176.600 0.036 0.000 0.996 84 E CA 0.939 57.355 56.400 0.027 0.000 0.840 84 E CB 0.037 29.750 29.700 0.020 0.000 0.772 84 E HN 0.478 nan 8.360 nan 0.000 0.491 85 A N 0.171 123.024 122.820 0.055 0.000 1.975 85 A HA 0.012 4.331 4.320 -0.002 0.000 0.215 85 A C 2.273 179.882 177.584 0.042 0.000 1.170 85 A CA 0.717 52.790 52.037 0.060 0.000 0.656 85 A CB -0.290 18.750 19.000 0.067 0.000 0.821 85 A HN 0.197 nan 8.150 nan 0.000 0.449 86 V N 0.166 120.103 119.914 0.039 0.000 2.237 86 V HA -0.273 3.846 4.120 -0.002 0.000 0.245 86 V C 3.098 179.213 176.094 0.035 0.000 1.046 86 V CA 2.040 64.359 62.300 0.032 0.000 1.007 86 V CB -1.321 30.538 31.823 0.060 0.000 0.638 86 V HN 0.594 nan 8.190 nan 0.000 0.445 87 A N 0.048 122.890 122.820 0.037 0.000 1.884 87 A HA -0.253 4.066 4.320 -0.002 0.000 0.219 87 A C 2.193 179.804 177.584 0.045 0.000 1.197 87 A CA 2.459 54.517 52.037 0.036 0.000 0.637 87 A CB -0.766 18.250 19.000 0.027 0.000 0.827 87 A HN 0.535 nan 8.150 nan 0.000 0.450 88 L N -1.057 120.186 121.223 0.034 0.000 2.046 88 L HA -0.157 4.182 4.340 -0.002 0.000 0.208 88 L C 2.773 179.720 176.870 0.128 0.000 1.077 88 L CA 1.766 56.634 54.840 0.047 0.000 0.747 88 L CB -1.184 40.846 42.059 -0.048 0.000 0.896 88 L HN 0.360 nan 8.230 nan 0.000 0.432 89 T N -0.856 113.754 114.554 0.094 0.000 2.777 89 T HA -0.182 4.167 4.350 -0.002 0.000 0.266 89 T C 1.802 176.544 174.700 0.070 0.000 1.040 89 T CA 1.288 63.442 62.100 0.090 0.000 1.141 89 T CB -0.142 68.765 68.868 0.064 0.000 0.868 89 T HN 0.346 nan 8.240 nan 0.000 0.444 90 E N 0.819 121.050 120.200 0.052 0.000 2.077 90 E HA -0.059 4.290 4.350 -0.002 0.000 0.193 90 E C 2.437 179.069 176.600 0.054 0.000 0.989 90 E CA 0.915 57.339 56.400 0.040 0.000 0.800 90 E CB -0.168 29.549 29.700 0.029 0.000 0.746 90 E HN 0.467 nan 8.360 nan 0.000 0.452 91 A N 0.804 123.671 122.820 0.078 0.000 2.067 91 A HA -0.020 4.299 4.320 -0.002 0.000 0.219 91 A C 2.194 179.837 177.584 0.098 0.000 1.158 91 A CA 1.373 53.467 52.037 0.095 0.000 0.661 91 A CB -0.268 18.816 19.000 0.140 0.000 0.801 91 A HN 0.296 nan 8.150 nan 0.000 0.452 92 A N -0.084 122.800 122.820 0.108 0.000 1.930 92 A HA -0.001 4.318 4.320 -0.002 0.000 0.215 92 A C 2.056 179.662 177.584 0.036 0.000 1.176 92 A CA 1.632 53.711 52.037 0.070 0.000 0.632 92 A CB -0.304 18.753 19.000 0.095 0.000 0.819 92 A HN 0.527 nan 8.150 nan 0.000 0.445 93 K N 0.197 120.620 120.400 0.038 0.000 1.973 93 K HA -0.057 4.263 4.320 -0.002 0.000 0.210 93 K C 1.224 177.834 176.600 0.016 0.000 1.045 93 K CA 1.377 57.677 56.287 0.022 0.000 0.937 93 K CB -0.313 32.200 32.500 0.021 0.000 0.721 93 K HN 0.309 nan 8.250 nan 0.000 0.438 94 S N -0.484 115.228 115.700 0.020 0.000 3.829 94 S HA 0.200 4.669 4.470 -0.002 0.000 0.250 94 S C 0.303 174.912 174.600 0.015 0.000 1.263 94 S CA 0.309 58.518 58.200 0.015 0.000 0.955 94 S CB -0.328 62.884 63.200 0.019 0.000 1.611 94 S HN 0.568 nan 8.310 nan 0.000 0.483 95 G N 0.916 109.720 108.800 0.005 0.000 4.397 95 G HA2 0.375 4.334 3.960 -0.002 0.000 0.149 95 G HA3 0.375 4.334 3.960 -0.002 0.000 0.149 95 G C 0.769 175.661 174.900 -0.014 0.000 0.854 95 G CA 0.168 45.266 45.100 -0.004 0.000 0.842 95 G HN 1.569 nan 8.290 nan 0.000 0.432 96 G N -0.060 108.734 108.800 -0.010 0.000 2.238 96 G HA2 0.248 4.207 3.960 -0.002 0.000 0.217 96 G HA3 0.248 4.207 3.960 -0.002 0.000 0.217 96 G C 0.895 175.786 174.900 -0.014 0.000 0.996 96 G CA 0.952 46.044 45.100 -0.014 0.000 0.632 96 G HN 1.907 nan 8.290 nan 0.000 0.503 97 A N 0.727 123.539 122.820 -0.014 0.000 2.609 97 A HA 0.384 4.703 4.320 -0.002 0.000 0.232 97 A C 1.208 178.786 177.584 -0.009 0.000 1.041 97 A CA 1.327 53.355 52.037 -0.015 0.000 0.753 97 A CB 0.160 19.154 19.000 -0.009 0.000 0.966 97 A HN 0.346 nan 8.150 nan 0.000 0.510 98 D N 0.467 120.859 120.400 -0.015 0.000 2.305 98 D HA 0.332 4.971 4.640 -0.002 0.000 0.206 98 D C 0.608 176.905 176.300 -0.006 0.000 0.974 98 D CA 1.640 55.632 54.000 -0.012 0.000 0.871 98 D CB 0.212 41.000 40.800 -0.020 0.000 0.947 98 D HN 0.820 nan 8.370 nan 0.000 0.516 99 A N -0.458 122.360 122.820 -0.004 0.000 2.567 99 A HA 0.462 4.781 4.320 -0.002 0.000 0.291 99 A C -1.615 175.980 177.584 0.017 0.000 1.048 99 A CA -0.674 51.367 52.037 0.007 0.000 0.661 99 A CB 0.988 19.987 19.000 -0.002 0.000 1.288 99 A HN 0.159 nan 8.150 nan 0.000 0.424 100 C N 0.511 119.835 119.300 0.040 0.000 2.417 100 C HA 0.738 5.197 4.460 -0.002 0.000 0.324 100 C C -0.416 174.624 174.990 0.083 0.000 1.240 100 C CA -0.418 58.642 59.018 0.070 0.000 1.632 100 C CB 0.785 28.581 27.740 0.094 0.000 2.241 100 C HN 0.823 nan 8.230 nan 0.000 0.499 101 L N 4.047 125.329 121.223 0.100 0.000 2.280 101 L HA 0.680 5.019 4.340 -0.002 0.000 0.287 101 L C -1.018 175.993 176.870 0.234 0.000 1.023 101 L CA -0.018 54.894 54.840 0.119 0.000 0.819 101 L CB 0.654 42.743 42.059 0.049 0.000 1.212 101 L HN 0.563 nan 8.230 nan 0.000 0.420 102 L N 6.325 127.725 121.223 0.295 0.000 2.318 102 L HA 0.453 4.792 4.340 -0.002 0.000 0.277 102 L C -0.024 177.160 176.870 0.523 0.000 1.008 102 L CA -0.371 54.721 54.840 0.420 0.000 0.846 102 L CB 1.559 43.924 42.059 0.509 0.000 1.220 102 L HN 0.380 nan 8.230 nan 0.000 0.423 103 V N 2.925 123.120 119.914 0.467 0.000 2.999 103 V HA 0.154 4.273 4.120 -0.002 0.000 0.307 103 V C 0.944 177.291 176.094 0.422 0.000 1.084 103 V CA 0.066 62.531 62.300 0.274 0.000 1.155 103 V CB 1.415 33.231 31.823 -0.011 0.000 0.975 103 V HN 0.939 nan 8.190 nan 0.000 0.490 104 T N 5.115 119.879 114.554 0.351 0.000 2.856 104 T HA 0.319 4.668 4.350 -0.002 0.000 0.306 104 T C -2.524 172.256 174.700 0.133 0.000 1.062 104 T CA -1.138 61.210 62.100 0.414 0.000 1.083 104 T CB 0.698 69.740 68.868 0.289 0.000 0.984 104 T HN 0.657 nan 8.240 nan 0.000 0.542 105 P HA 0.081 nan 4.420 nan 0.000 0.264 105 P C -0.063 177.127 177.300 -0.183 0.000 1.183 105 P CA -0.070 62.821 63.100 -0.348 0.000 0.763 105 P CB 0.013 31.444 31.700 -0.450 0.000 0.807 106 Y N 1.045 121.339 120.300 -0.009 0.000 2.389 106 Y HA 0.090 4.639 4.550 -0.002 0.000 0.292 106 Y C 1.908 177.860 175.900 0.087 0.000 1.117 106 Y CA 0.587 58.704 58.100 0.030 0.000 1.195 106 Y CB -0.646 37.837 38.460 0.038 0.000 1.076 106 Y HN 0.366 nan 8.280 nan 0.000 0.548 107 Y N 1.669 121.978 120.300 0.016 0.000 2.452 107 Y HA 0.224 4.773 4.550 -0.001 0.000 0.262 107 Y C 1.081 176.973 175.900 -0.012 0.000 1.089 107 Y CA 0.068 58.198 58.100 0.050 0.000 1.262 107 Y CB 0.103 38.618 38.460 0.090 0.000 1.236 107 Y HN 0.144 nan 8.280 nan 0.000 0.512 108 N N 0.859 119.537 118.700 -0.035 0.000 2.268 108 N HA 0.007 4.746 4.740 -0.002 0.000 0.204 108 N C -0.518 174.917 175.510 -0.126 0.000 1.124 108 N CA 0.120 53.099 53.050 -0.119 0.000 0.838 108 N CB -0.481 37.977 38.487 -0.049 0.000 0.994 108 N HN 0.243 nan 8.380 nan 0.000 0.489 109 K N 0.883 121.216 120.400 -0.111 0.000 3.540 109 K HA -0.148 4.171 4.320 -0.002 0.000 0.274 109 K C -1.882 174.677 176.600 -0.069 0.000 0.890 109 K CA 0.405 56.643 56.287 -0.081 0.000 0.701 109 K CB -1.391 31.060 32.500 -0.081 0.000 1.523 109 K HN 0.512 nan 8.250 nan 0.000 0.450 110 P HA -0.076 nan 4.420 nan 0.000 0.270 110 P C 0.242 177.528 177.300 -0.023 0.000 1.227 110 P CA 0.001 63.063 63.100 -0.063 0.000 0.788 110 P CB 0.717 32.357 31.700 -0.100 0.000 0.926 111 T N 0.235 114.784 114.554 -0.008 0.000 2.882 111 T HA 0.018 4.367 4.350 -0.002 0.000 0.287 111 T C 1.576 176.301 174.700 0.043 0.000 1.014 111 T CA -0.371 61.736 62.100 0.012 0.000 1.049 111 T CB 0.242 69.116 68.868 0.010 0.000 1.001 111 T HN 0.259 nan 8.240 nan 0.000 0.525 112 Q N 1.542 121.372 119.800 0.051 0.000 2.096 112 Q HA -0.166 4.173 4.340 -0.002 0.000 0.208 112 Q C 1.999 178.071 176.000 0.121 0.000 0.993 112 Q CA 2.059 57.913 55.803 0.084 0.000 0.862 112 Q CB -0.568 28.206 28.738 0.061 0.000 0.915 112 Q HN 0.816 nan 8.270 nan 0.000 0.416 113 E N 0.047 120.300 120.200 0.089 0.000 2.085 113 E HA -0.135 4.214 4.350 -0.002 0.000 0.194 113 E C 1.959 178.658 176.600 0.164 0.000 0.994 113 E CA 1.671 58.139 56.400 0.113 0.000 0.801 113 E CB -0.782 28.951 29.700 0.055 0.000 0.743 113 E HN 0.397 nan 8.360 nan 0.000 0.453 114 G N 0.122 108.984 108.800 0.103 0.000 2.418 114 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.217 114 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.217 114 G C 1.628 176.593 174.900 0.109 0.000 1.158 114 G CA 1.054 46.201 45.100 0.078 0.000 0.771 114 G HN 0.280 nan 8.290 nan 0.000 0.545 115 M N -0.873 118.811 119.600 0.140 0.000 2.229 115 M HA 0.018 4.497 4.480 -0.002 0.000 0.264 115 M C 2.293 178.804 176.300 0.352 0.000 1.063 115 M CA 1.022 56.458 55.300 0.227 0.000 1.114 115 M CB -0.311 32.463 32.600 0.290 0.000 1.387 115 M HN 0.362 nan 8.290 nan 0.000 0.420 116 Y N 2.161 122.585 120.300 0.207 0.000 2.070 116 Y HA -0.299 4.250 4.550 -0.002 0.000 0.279 116 Y C 2.455 178.462 175.900 0.177 0.000 1.134 116 Y CA 2.205 60.420 58.100 0.191 0.000 1.113 116 Y CB -0.542 37.983 38.460 0.108 0.000 0.981 116 Y HN 0.340 nan 8.280 nan 0.000 0.487 117 Q N -1.399 118.497 119.800 0.160 0.000 2.515 117 Q HA -0.152 4.187 4.340 -0.002 0.000 0.212 117 Q C 1.467 177.475 176.000 0.012 0.000 0.970 117 Q CA 1.340 57.173 55.803 0.049 0.000 0.941 117 Q CB -0.560 28.281 28.738 0.171 0.000 0.998 117 Q HN 0.698 nan 8.270 nan 0.000 0.518 118 H N 0.334 119.345 119.070 -0.099 0.000 2.329 118 H HA -0.002 4.554 4.556 -0.001 0.000 0.306 118 H C 1.030 176.218 175.328 -0.233 0.000 1.062 118 H CA 1.398 57.318 56.048 -0.213 0.000 1.364 118 H CB -0.170 29.358 29.762 -0.391 0.000 1.409 118 H HN 0.206 nan 8.280 nan 0.000 0.519 119 F N 0.404 120.246 119.950 -0.180 0.000 2.259 119 F HA 0.066 4.592 4.527 -0.002 0.000 0.298 119 F C 2.785 178.456 175.800 -0.214 0.000 1.088 119 F CA 0.810 58.676 58.000 -0.224 0.000 1.358 119 F CB -0.250 38.712 39.000 -0.064 0.000 1.040 119 F HN 0.137 nan 8.300 nan 0.000 0.505 120 R N -0.130 120.287 120.500 -0.139 0.000 2.115 120 R HA -0.198 4.142 4.340 -0.002 0.000 0.230 120 R C 2.096 178.344 176.300 -0.086 0.000 1.111 120 R CA 1.717 57.690 56.100 -0.211 0.000 0.976 120 R CB -0.697 29.288 30.300 -0.525 0.000 0.870 120 R HN 0.369 nan 8.270 nan 0.000 0.445 121 H N 0.408 119.386 119.070 -0.153 0.000 2.326 121 H HA 0.017 4.573 4.556 -0.002 0.000 0.301 121 H C 2.068 177.335 175.328 -0.103 0.000 1.081 121 H CA 2.236 58.218 56.048 -0.109 0.000 1.334 121 H CB -0.242 29.453 29.762 -0.110 0.000 1.385 121 H HN 0.145 nan 8.280 nan 0.000 0.504 122 I N 0.469 120.935 120.570 -0.172 0.000 2.226 122 I HA -0.242 3.928 4.170 -0.002 0.000 0.245 122 I C 2.728 178.767 176.117 -0.131 0.000 1.100 122 I CA 1.110 62.303 61.300 -0.178 0.000 1.374 122 I CB -0.581 37.338 38.000 -0.134 0.000 1.057 122 I HN 0.418 nan 8.210 nan 0.000 0.413 123 A N 0.016 122.792 122.820 -0.073 0.000 2.019 123 A HA -0.244 4.075 4.320 -0.002 0.000 0.219 123 A C 2.345 179.890 177.584 -0.064 0.000 1.164 123 A CA 1.893 53.909 52.037 -0.035 0.000 0.644 123 A CB -0.525 18.473 19.000 -0.004 0.000 0.805 123 A HN 0.530 nan 8.150 nan 0.000 0.449 124 E N -0.817 119.313 120.200 -0.117 0.000 2.190 124 E HA 0.121 4.470 4.350 -0.002 0.000 0.191 124 E C 2.009 178.512 176.600 -0.160 0.000 0.978 124 E CA 0.578 56.908 56.400 -0.116 0.000 0.839 124 E CB -0.065 29.573 29.700 -0.104 0.000 0.787 124 E HN 0.535 nan 8.360 nan 0.000 0.473 125 A N 0.551 123.208 122.820 -0.272 0.000 2.016 125 A HA 0.075 4.395 4.320 -0.002 0.000 0.217 125 A C 0.771 178.280 177.584 -0.124 0.000 1.162 125 A CA 0.436 52.322 52.037 -0.251 0.000 0.662 125 A CB 0.399 19.149 19.000 -0.417 0.000 0.812 125 A HN 0.083 nan 8.150 nan 0.000 0.450 126 V N -0.703 119.154 119.914 -0.095 0.000 2.531 126 V HA 0.582 4.701 4.120 -0.002 0.000 0.301 126 V C 0.302 176.381 176.094 -0.026 0.000 1.034 126 V CA -0.509 61.765 62.300 -0.044 0.000 0.865 126 V CB 1.240 33.049 31.823 -0.023 0.000 0.995 126 V HN 0.339 nan 8.190 nan 0.000 0.424 127 A N 5.204 128.015 122.820 -0.015 0.000 3.077 127 A HA 0.605 4.924 4.320 -0.002 0.000 0.255 127 A C -0.318 177.268 177.584 0.003 0.000 1.728 127 A CA 0.314 52.348 52.037 -0.006 0.000 1.383 127 A CB -0.874 18.123 19.000 -0.005 0.000 1.097 127 A HN 0.719 nan 8.150 nan 0.000 0.634 128 I N 0.266 120.841 120.570 0.007 0.000 2.722 128 I HA 0.512 4.681 4.170 -0.002 0.000 0.295 128 I C -2.854 173.276 176.117 0.022 0.000 1.161 128 I CA -2.508 58.801 61.300 0.015 0.000 1.032 128 I CB 2.472 40.484 38.000 0.020 0.000 1.244 128 I HN 0.009 nan 8.210 nan 0.000 0.421 129 P HA 0.268 nan 4.420 nan 0.000 0.267 129 P C -1.558 175.765 177.300 0.038 0.000 1.209 129 P CA -0.039 63.078 63.100 0.028 0.000 0.763 129 P CB 0.363 32.076 31.700 0.022 0.000 0.816 130 Q N 2.130 121.960 119.800 0.049 0.000 2.309 130 Q HA 0.615 4.954 4.340 -0.002 0.000 0.264 130 Q C -0.523 175.511 176.000 0.057 0.000 1.008 130 Q CA -0.482 55.362 55.803 0.068 0.000 0.853 130 Q CB 1.858 30.652 28.738 0.093 0.000 1.314 130 Q HN 0.400 nan 8.270 nan 0.000 0.448 131 I N 2.897 123.503 120.570 0.061 0.000 2.410 131 I HA 0.269 4.438 4.170 -0.002 0.000 0.286 131 I C -0.568 175.570 176.117 0.036 0.000 1.009 131 I CA -0.599 60.724 61.300 0.039 0.000 1.111 131 I CB 1.127 39.166 38.000 0.064 0.000 1.262 131 I HN 0.394 nan 8.210 nan 0.000 0.443 132 L N 5.666 126.870 121.223 -0.032 0.000 2.482 132 L HA 0.112 4.451 4.340 -0.002 0.000 0.273 132 L C -0.802 176.116 176.870 0.080 0.000 1.228 132 L CA 0.208 54.971 54.840 -0.129 0.000 0.827 132 L CB 0.163 42.096 42.059 -0.210 0.000 1.099 132 L HN 0.474 nan 8.230 nan 0.000 0.494 133 Y N 2.402 122.678 120.300 -0.040 0.000 2.332 133 Y HA 0.357 4.907 4.550 -0.001 0.000 0.325 133 Y C -0.991 174.954 175.900 0.075 0.000 1.054 133 Y CA -1.826 56.307 58.100 0.055 0.000 1.119 133 Y CB 1.439 39.964 38.460 0.109 0.000 1.168 133 Y HN 0.547 nan 8.280 nan 0.000 0.439 134 N N 3.898 122.845 118.700 0.411 0.000 2.407 134 N HA 0.560 5.299 4.740 -0.002 0.000 0.277 134 N C -1.836 173.781 175.510 0.179 0.000 0.995 134 N CA -0.241 52.926 53.050 0.194 0.000 0.903 134 N CB 1.666 40.236 38.487 0.137 0.000 1.218 134 N HN 0.386 nan 8.380 nan 0.000 0.487 135 V N 6.685 126.622 119.914 0.037 0.000 2.811 135 V HA 0.372 4.491 4.120 -0.002 0.000 0.266 135 V C -2.139 173.958 176.094 0.005 0.000 0.872 135 V CA -1.295 61.024 62.300 0.031 0.000 0.992 135 V CB 1.385 33.210 31.823 0.004 0.000 1.016 135 V HN 0.621 nan 8.190 nan 0.000 0.496 136 P HA -0.083 nan 4.420 nan 0.000 0.218 136 P C 1.670 178.982 177.300 0.021 0.000 1.146 136 P CA 1.788 64.903 63.100 0.024 0.000 0.813 136 P CB 0.149 31.865 31.700 0.026 0.000 0.778 137 G N -0.819 107.992 108.800 0.019 0.000 2.501 137 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.220 137 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.220 137 G C 1.607 176.522 174.900 0.025 0.000 1.114 137 G CA 0.604 45.716 45.100 0.020 0.000 0.757 137 G HN 0.301 nan 8.290 nan 0.000 0.559 138 R N -1.210 119.302 120.500 0.019 0.000 2.276 138 R HA 0.081 4.421 4.340 -0.002 0.000 0.195 138 R C 2.163 178.484 176.300 0.035 0.000 0.908 138 R CA 1.056 57.167 56.100 0.018 0.000 1.083 138 R CB 0.225 30.521 30.300 -0.007 0.000 1.182 138 R HN 0.355 nan 8.270 nan 0.000 0.608 139 T N -2.056 112.518 114.554 0.034 0.000 3.105 139 T HA 0.145 4.494 4.350 -0.002 0.000 0.253 139 T C 0.474 175.219 174.700 0.075 0.000 1.047 139 T CA -0.082 62.072 62.100 0.089 0.000 0.944 139 T CB 0.419 69.346 68.868 0.098 0.000 1.016 139 T HN -0.021 nan 8.240 nan 0.000 0.544 140 S N 0.546 116.273 115.700 0.045 0.000 3.521 140 S HA -0.171 4.299 4.470 -0.002 0.000 0.362 140 S C 0.572 175.180 174.600 0.012 0.000 1.044 140 S CA 0.634 58.848 58.200 0.024 0.000 1.091 140 S CB -2.693 60.517 63.200 0.017 0.000 0.908 140 S HN 1.303 nan 8.310 nan 0.000 0.473 141 C N -0.802 118.511 119.300 0.022 0.000 3.239 141 C HA 0.869 5.328 4.460 -0.002 0.000 0.317 141 C C -1.609 173.402 174.990 0.035 0.000 1.310 141 C CA -0.896 58.134 59.018 0.020 0.000 1.371 141 C CB 2.135 29.884 27.740 0.015 0.000 1.714 141 C HN 0.411 nan 8.230 nan 0.000 0.473 142 D N 1.997 122.420 120.400 0.039 0.000 2.855 142 D HA 0.351 4.990 4.640 -0.002 0.000 0.241 142 D C -0.917 175.419 176.300 0.060 0.000 1.277 142 D CA -0.164 53.865 54.000 0.047 0.000 0.918 142 D CB 1.789 42.610 40.800 0.035 0.000 1.462 142 D HN 0.881 nan 8.370 nan 0.000 0.559 143 M N 5.532 125.177 119.600 0.076 0.000 2.383 143 M HA 0.285 4.764 4.480 -0.002 0.000 0.337 143 M C -0.588 175.750 176.300 0.064 0.000 1.422 143 M CA -0.419 54.933 55.300 0.087 0.000 1.333 143 M CB 0.005 32.667 32.600 0.104 0.000 1.488 143 M HN 0.344 nan 8.290 nan 0.000 0.454 144 L N 6.967 128.223 121.223 0.054 0.000 2.499 144 L HA 0.029 4.368 4.340 -0.002 0.000 0.281 144 L C -1.511 175.379 176.870 0.033 0.000 1.234 144 L CA -1.214 53.649 54.840 0.038 0.000 0.839 144 L CB -0.148 41.929 42.059 0.029 0.000 1.104 144 L HN 0.505 nan 8.230 nan 0.000 0.500 145 P HA -0.186 nan 4.420 nan 0.000 0.216 145 P C 1.017 178.316 177.300 -0.003 0.000 1.150 145 P CA 1.184 64.290 63.100 0.010 0.000 0.843 145 P CB 0.235 31.938 31.700 0.006 0.000 0.787 146 E N -1.241 118.959 120.200 -0.000 0.000 2.085 146 E HA -0.146 4.203 4.350 -0.002 0.000 0.194 146 E C 1.896 178.496 176.600 0.000 0.000 0.994 146 E CA 1.790 58.184 56.400 -0.009 0.000 0.801 146 E CB -1.228 28.467 29.700 -0.009 0.000 0.743 146 E HN 0.251 nan 8.360 nan 0.000 0.453 147 T N -0.047 114.525 114.554 0.032 0.000 2.985 147 T HA -0.045 4.305 4.350 -0.002 0.000 0.266 147 T C 1.954 176.698 174.700 0.074 0.000 1.076 147 T CA 0.687 62.836 62.100 0.082 0.000 1.135 147 T CB -0.072 68.868 68.868 0.121 0.000 0.890 147 T HN -0.035 nan 8.240 nan 0.000 0.480 148 V N 1.587 121.513 119.914 0.020 0.000 2.295 148 V HA -0.172 3.947 4.120 -0.002 0.000 0.246 148 V C 2.541 178.544 176.094 -0.151 0.000 1.049 148 V CA 1.798 64.078 62.300 -0.034 0.000 1.024 148 V CB -0.529 31.288 31.823 -0.011 0.000 0.648 148 V HN 0.534 nan 8.190 nan 0.000 0.447 149 E N 0.153 120.273 120.200 -0.133 0.000 2.118 149 E HA -0.265 4.084 4.350 -0.002 0.000 0.195 149 E C 2.428 178.955 176.600 -0.122 0.000 0.992 149 E CA 1.419 57.714 56.400 -0.176 0.000 0.804 149 E CB -0.032 29.603 29.700 -0.109 0.000 0.741 149 E HN 0.541 nan 8.360 nan 0.000 0.458 150 R N -0.102 120.385 120.500 -0.021 0.000 2.081 150 R HA -0.081 4.258 4.340 -0.002 0.000 0.235 150 R C 2.515 178.927 176.300 0.187 0.000 1.131 150 R CA 1.210 57.354 56.100 0.074 0.000 0.960 150 R CB -0.202 30.145 30.300 0.079 0.000 0.856 150 R HN 0.257 nan 8.270 nan 0.000 0.436 151 L N 0.650 121.952 121.223 0.131 0.000 2.240 151 L HA -0.079 4.260 4.340 -0.002 0.000 0.211 151 L C 2.484 179.323 176.870 -0.052 0.000 1.106 151 L CA 0.955 55.834 54.840 0.065 0.000 0.793 151 L CB -0.399 41.682 42.059 0.036 0.000 0.927 151 L HN 0.277 nan 8.230 nan 0.000 0.446 152 S N -0.538 114.986 115.700 -0.293 0.000 2.419 152 S HA -0.139 4.330 4.470 -0.002 0.000 0.233 152 S C 1.889 176.389 174.600 -0.166 0.000 1.016 152 S CA 0.649 58.509 58.200 -0.566 0.000 0.974 152 S CB -0.202 62.277 63.200 -1.201 0.000 0.786 152 S HN 0.310 nan 8.310 nan 0.000 0.492 153 K N 1.281 121.629 120.400 -0.087 0.000 2.288 153 K HA 0.186 4.505 4.320 -0.002 0.000 0.201 153 K C 0.545 177.166 176.600 0.035 0.000 1.048 153 K CA 0.190 56.470 56.287 -0.011 0.000 0.956 153 K CB -0.611 31.891 32.500 0.004 0.000 0.746 153 K HN 0.369 nan 8.250 nan 0.000 0.461 154 V N 2.980 122.925 119.914 0.051 0.000 2.740 154 V HA -0.026 4.093 4.120 -0.002 0.000 0.303 154 V C -1.359 174.771 176.094 0.059 0.000 1.054 154 V CA -0.754 61.579 62.300 0.056 0.000 1.106 154 V CB 0.534 32.379 31.823 0.036 0.000 0.957 154 V HN 0.035 nan 8.190 nan 0.000 0.486 155 P HA -0.065 nan 4.420 nan 0.000 0.217 155 P C 1.072 178.402 177.300 0.050 0.000 1.150 155 P CA 1.170 64.297 63.100 0.045 0.000 0.832 155 P CB 0.134 31.852 31.700 0.031 0.000 0.787 156 N N -0.956 117.771 118.700 0.045 0.000 2.353 156 N HA 0.090 4.829 4.740 -0.002 0.000 0.185 156 N C 0.332 175.881 175.510 0.065 0.000 1.098 156 N CA 0.206 53.283 53.050 0.044 0.000 0.872 156 N CB 0.297 38.800 38.487 0.027 0.000 0.970 156 N HN 0.220 nan 8.380 nan 0.000 0.467 157 I N 2.912 123.540 120.570 0.097 0.000 2.278 157 I HA 0.080 4.250 4.170 -0.002 0.000 0.296 157 I C 1.800 178.039 176.117 0.204 0.000 1.121 157 I CA -0.091 61.296 61.300 0.146 0.000 1.267 157 I CB 0.387 38.494 38.000 0.178 0.000 1.447 157 I HN 0.019 nan 8.210 nan 0.000 0.509 158 I N 2.494 123.098 120.570 0.056 0.000 3.030 158 I HA 0.421 4.590 4.170 -0.002 0.000 0.270 158 I C 0.862 176.695 176.117 -0.473 0.000 1.211 158 I CA 0.306 61.569 61.300 -0.061 0.000 1.479 158 I CB 0.231 38.209 38.000 -0.036 0.000 1.105 158 I HN 0.540 nan 8.210 nan 0.000 0.447 159 G N 1.079 109.499 108.800 -0.633 0.000 2.488 159 G HA2 0.535 4.494 3.960 -0.002 0.000 0.301 159 G HA3 0.535 4.494 3.960 -0.002 0.000 0.301 159 G C -1.979 172.553 174.900 -0.615 0.000 1.339 159 G CA -0.482 43.886 45.100 -1.221 0.000 0.803 159 G HN 0.171 nan 8.290 nan 0.000 0.482 160 I N -0.368 119.912 120.570 -0.482 0.000 2.769 160 I HA 0.654 4.823 4.170 -0.002 0.000 0.298 160 I C -0.940 175.177 176.117 -0.001 0.000 1.128 160 I CA -1.102 60.150 61.300 -0.081 0.000 1.031 160 I CB 2.259 40.319 38.000 0.100 0.000 1.235 160 I HN 0.477 nan 8.210 nan 0.000 0.423 161 K N 5.517 125.957 120.400 0.067 0.000 2.292 161 K HA 0.257 4.576 4.320 -0.002 0.000 0.270 161 K C -0.819 175.838 176.600 0.094 0.000 1.062 161 K CA -0.382 55.933 56.287 0.047 0.000 0.916 161 K CB 0.822 33.208 32.500 -0.190 0.000 1.166 161 K HN 0.463 nan 8.250 nan 0.000 0.458 162 E N 3.756 124.003 120.200 0.079 0.000 2.089 162 E HA 0.235 4.584 4.350 -0.002 0.000 0.284 162 E C -0.404 176.248 176.600 0.087 0.000 1.023 162 E CA -0.122 56.332 56.400 0.091 0.000 0.819 162 E CB 1.355 31.090 29.700 0.057 0.000 1.076 162 E HN 0.615 nan 8.360 nan 0.000 0.396 163 A N 3.204 126.103 122.820 0.131 0.000 2.390 163 A HA 0.043 4.362 4.320 -0.002 0.000 0.232 163 A C 1.684 179.304 177.584 0.060 0.000 1.233 163 A CA 0.537 52.644 52.037 0.116 0.000 0.907 163 A CB -0.371 18.776 19.000 0.245 0.000 0.967 163 A HN 0.679 nan 8.150 nan 0.000 0.512 164 T N -3.101 111.484 114.554 0.053 0.000 2.849 164 T HA 0.112 4.461 4.350 -0.002 0.000 0.270 164 T C 1.755 176.453 174.700 -0.004 0.000 1.066 164 T CA 1.560 63.674 62.100 0.024 0.000 1.130 164 T CB -0.627 68.256 68.868 0.025 0.000 0.864 164 T HN 1.673 nan 8.240 nan 0.000 0.481 165 G N 1.244 110.038 108.800 -0.010 0.000 2.159 165 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.256 165 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.256 165 G C -0.205 174.681 174.900 -0.024 0.000 0.977 165 G CA 0.217 45.297 45.100 -0.033 0.000 0.652 165 G HN 0.787 nan 8.290 nan 0.000 0.531 166 D N 0.322 120.716 120.400 -0.009 0.000 2.280 166 D HA 0.408 5.047 4.640 -0.002 0.000 0.243 166 D C 1.661 177.959 176.300 -0.003 0.000 1.129 166 D CA -0.528 53.468 54.000 -0.006 0.000 0.848 166 D CB 0.757 41.558 40.800 0.001 0.000 1.107 166 D HN 0.169 nan 8.370 nan 0.000 0.471 167 L N 3.136 124.356 121.223 -0.006 0.000 2.418 167 L HA -0.021 4.318 4.340 -0.002 0.000 0.218 167 L C 2.381 179.251 176.870 -0.000 0.000 1.125 167 L CA 0.328 55.166 54.840 -0.004 0.000 0.835 167 L CB -0.088 41.967 42.059 -0.007 0.000 0.953 167 L HN 0.502 nan 8.230 nan 0.000 0.454 168 Q N 0.202 120.003 119.800 0.000 0.000 2.311 168 Q HA -0.178 4.161 4.340 -0.002 0.000 0.203 168 Q C 2.214 178.217 176.000 0.005 0.000 0.954 168 Q CA 0.653 56.457 55.803 0.002 0.000 0.885 168 Q CB 0.273 29.011 28.738 0.001 0.000 0.963 168 Q HN 0.207 nan 8.270 nan 0.000 0.471 169 R N 0.452 120.956 120.500 0.007 0.000 2.075 169 R HA -0.011 4.328 4.340 -0.002 0.000 0.232 169 R C 1.852 178.161 176.300 0.016 0.000 1.126 169 R CA 1.745 57.853 56.100 0.013 0.000 0.963 169 R CB -0.767 29.543 30.300 0.017 0.000 0.858 169 R HN 0.269 nan 8.270 nan 0.000 0.435 170 A N 1.092 123.920 122.820 0.013 0.000 1.898 170 A HA -0.151 4.168 4.320 -0.002 0.000 0.216 170 A C 2.120 179.710 177.584 0.011 0.000 1.181 170 A CA 1.686 53.731 52.037 0.013 0.000 0.620 170 A CB -0.629 18.375 19.000 0.007 0.000 0.819 170 A HN 0.439 nan 8.150 nan 0.000 0.442 171 K N -0.109 120.295 120.400 0.007 0.000 2.020 171 K HA -0.237 4.082 4.320 -0.002 0.000 0.212 171 K C 1.930 178.534 176.600 0.006 0.000 1.050 171 K CA 1.911 58.201 56.287 0.005 0.000 0.929 171 K CB -0.281 32.220 32.500 0.002 0.000 0.714 171 K HN 0.589 nan 8.250 nan 0.000 0.443 172 E N 0.053 120.257 120.200 0.006 0.000 2.077 172 E HA -0.161 4.188 4.350 -0.002 0.000 0.193 172 E C 2.048 178.652 176.600 0.006 0.000 0.989 172 E CA 1.470 57.873 56.400 0.005 0.000 0.800 172 E CB 0.059 29.762 29.700 0.005 0.000 0.746 172 E HN 0.175 nan 8.360 nan 0.000 0.452 173 V N 1.393 121.317 119.914 0.016 0.000 2.358 173 V HA -0.247 3.872 4.120 -0.002 0.000 0.246 173 V C 2.241 178.354 176.094 0.032 0.000 1.047 173 V CA 1.403 63.718 62.300 0.026 0.000 1.035 173 V CB -0.338 31.516 31.823 0.052 0.000 0.658 173 V HN 0.269 nan 8.190 nan 0.000 0.452 174 I N -0.168 120.419 120.570 0.029 0.000 2.315 174 I HA -0.197 3.972 4.170 -0.002 0.000 0.248 174 I C 2.393 178.520 176.117 0.017 0.000 1.117 174 I CA 1.500 62.818 61.300 0.029 0.000 1.404 174 I CB -0.259 37.749 38.000 0.014 0.000 1.071 174 I HN 0.349 nan 8.210 nan 0.000 0.419 175 E N 1.167 121.372 120.200 0.007 0.000 2.512 175 E HA -0.073 4.276 4.350 -0.002 0.000 0.195 175 E C 1.584 178.179 176.600 -0.008 0.000 1.083 175 E CA 0.233 56.633 56.400 -0.000 0.000 0.873 175 E CB 0.235 29.935 29.700 -0.001 0.000 0.897 175 E HN 0.472 nan 8.360 nan 0.000 0.514 176 R N -0.673 119.818 120.500 -0.015 0.000 2.507 176 R HA 0.127 4.466 4.340 -0.002 0.000 0.230 176 R C 0.603 176.866 176.300 -0.061 0.000 0.897 176 R CA 0.174 56.253 56.100 -0.035 0.000 1.006 176 R CB 1.165 31.440 30.300 -0.041 0.000 1.341 176 R HN -0.029 nan 8.270 nan 0.000 0.604 177 V N -1.129 118.751 119.914 -0.056 0.000 2.834 177 V HA 0.734 4.853 4.120 -0.002 0.000 0.313 177 V C 0.742 176.834 176.094 -0.004 0.000 1.060 177 V CA -0.928 61.314 62.300 -0.097 0.000 0.989 177 V CB 1.260 32.981 31.823 -0.169 0.000 1.041 177 V HN 0.122 nan 8.190 nan 0.000 0.459 178 G N 0.821 109.627 108.800 0.009 0.000 2.712 178 G HA2 0.186 4.145 3.960 -0.002 0.000 0.258 178 G HA3 0.186 4.145 3.960 -0.002 0.000 0.258 178 G C 0.431 175.374 174.900 0.072 0.000 1.241 178 G CA -0.392 44.733 45.100 0.043 0.000 0.923 178 G HN 0.894 nan 8.290 nan 0.000 0.548 179 K N -0.497 119.931 120.400 0.045 0.000 2.439 179 K HA -0.038 4.281 4.320 -0.002 0.000 0.197 179 K C 1.468 178.091 176.600 0.037 0.000 1.041 179 K CA 0.881 57.188 56.287 0.033 0.000 0.970 179 K CB 0.149 32.660 32.500 0.018 0.000 0.773 179 K HN 0.482 nan 8.250 nan 0.000 0.479 180 D N 0.197 120.636 120.400 0.064 0.000 2.183 180 D HA -0.099 4.540 4.640 -0.002 0.000 0.205 180 D C 0.367 176.708 176.300 0.068 0.000 0.962 180 D CA 0.398 54.435 54.000 0.061 0.000 0.849 180 D CB -0.047 40.801 40.800 0.080 0.000 0.978 180 D HN -0.000 nan 8.370 nan 0.000 0.488 181 F N 2.415 122.331 119.950 -0.056 0.000 2.506 181 F HA 0.032 4.558 4.527 -0.002 0.000 0.369 181 F C -0.115 175.599 175.800 -0.144 0.000 1.114 181 F CA -0.458 57.490 58.000 -0.086 0.000 1.121 181 F CB 0.190 39.147 39.000 -0.070 0.000 1.104 181 F HN -0.243 nan 8.300 nan 0.000 0.564 182 L N 7.080 127.948 121.223 -0.592 0.000 2.290 182 L HA 0.305 4.644 4.340 -0.002 0.000 0.284 182 L C -0.192 176.126 176.870 -0.920 0.000 1.078 182 L CA -0.711 53.742 54.840 -0.646 0.000 0.815 182 L CB 0.699 42.369 42.059 -0.648 0.000 1.162 182 L HN 0.180 nan 8.230 nan 0.000 0.435 183 V N 4.840 124.388 119.914 -0.609 0.000 2.394 183 V HA 0.414 4.533 4.120 -0.002 0.000 0.282 183 V C -0.396 175.432 176.094 -0.443 0.000 1.031 183 V CA -0.635 61.394 62.300 -0.451 0.000 0.881 183 V CB 0.997 32.727 31.823 -0.155 0.000 0.982 183 V HN 0.468 nan 8.190 nan 0.000 0.451 184 Y N 1.740 121.982 120.300 -0.097 0.000 2.528 184 Y HA 0.596 5.145 4.550 -0.002 0.000 0.335 184 Y C 0.629 176.487 175.900 -0.069 0.000 1.093 184 Y CA -0.974 57.072 58.100 -0.089 0.000 1.134 184 Y CB 1.873 40.262 38.460 -0.119 0.000 1.253 184 Y HN 0.536 nan 8.280 nan 0.000 0.478 185 S N -0.400 115.371 115.700 0.120 0.000 2.541 185 S HA 0.593 5.062 4.470 -0.002 0.000 0.283 185 S C 0.650 175.260 174.600 0.016 0.000 1.196 185 S CA -0.034 58.192 58.200 0.043 0.000 1.062 185 S CB 0.604 63.813 63.200 0.016 0.000 1.009 185 S HN 0.940 nan 8.310 nan 0.000 0.502 186 G N 2.101 110.907 108.800 0.009 0.000 3.377 186 G HA2 0.218 4.177 3.960 -0.002 0.000 0.257 186 G HA3 0.218 4.177 3.960 -0.002 0.000 0.257 186 G C -0.537 174.367 174.900 0.008 0.000 1.038 186 G CA -0.291 44.813 45.100 0.006 0.000 0.809 186 G HN 0.658 nan 8.290 nan 0.000 0.526 187 D N -0.020 120.363 120.400 -0.029 0.000 2.454 187 D HA 0.260 4.899 4.640 -0.002 0.000 0.247 187 D C 0.787 177.014 176.300 -0.121 0.000 1.129 187 D CA -0.520 53.425 54.000 -0.092 0.000 0.877 187 D CB 1.065 41.808 40.800 -0.096 0.000 1.082 187 D HN -0.143 nan 8.370 nan 0.000 0.537 188 D N 2.695 123.016 120.400 -0.133 0.000 2.106 188 D HA -0.242 4.397 4.640 -0.002 0.000 0.191 188 D C 1.856 177.840 176.300 -0.526 0.000 0.997 188 D CA 1.397 55.256 54.000 -0.236 0.000 0.834 188 D CB 0.050 40.787 40.800 -0.105 0.000 0.956 188 D HN 0.557 nan 8.370 nan 0.000 0.448 189 A N 0.458 122.976 122.820 -0.503 0.000 1.986 189 A HA -0.172 4.147 4.320 -0.002 0.000 0.220 189 A C 2.067 179.518 177.584 -0.222 0.000 1.171 189 A CA 2.528 54.319 52.037 -0.410 0.000 0.640 189 A CB -0.492 18.392 19.000 -0.193 0.000 0.811 189 A HN 0.404 nan 8.150 nan 0.000 0.451 190 T N -4.692 109.764 114.554 -0.163 0.000 3.200 190 T HA 0.622 4.971 4.350 -0.002 0.000 0.284 190 T C 1.292 175.953 174.700 -0.066 0.000 1.009 190 T CA 0.665 62.711 62.100 -0.089 0.000 0.907 190 T CB 0.433 69.263 68.868 -0.064 0.000 1.120 190 T HN 0.460 nan 8.240 nan 0.000 0.534 191 A N 1.511 124.282 122.820 -0.082 0.000 1.902 191 A HA 0.064 4.383 4.320 -0.002 0.000 0.217 191 A C 2.413 179.988 177.584 -0.015 0.000 1.181 191 A CA 1.505 53.518 52.037 -0.040 0.000 0.623 191 A CB -1.156 17.822 19.000 -0.037 0.000 0.818 191 A HN 0.556 nan 8.150 nan 0.000 0.443 192 V N 0.180 120.087 119.914 -0.012 0.000 2.317 192 V HA -0.341 3.779 4.120 -0.002 0.000 0.251 192 V C 2.149 178.244 176.094 0.002 0.000 1.065 192 V CA 3.139 65.442 62.300 0.005 0.000 1.049 192 V CB -0.642 31.191 31.823 0.015 0.000 0.651 192 V HN 0.708 nan 8.190 nan 0.000 0.450 193 E N -0.092 120.105 120.200 -0.005 0.000 2.072 193 E HA -0.146 4.203 4.350 -0.002 0.000 0.191 193 E C 2.075 178.673 176.600 -0.004 0.000 0.985 193 E CA 1.533 57.931 56.400 -0.004 0.000 0.801 193 E CB -0.342 29.353 29.700 -0.007 0.000 0.750 193 E HN 0.688 nan 8.360 nan 0.000 0.452 194 L N 0.141 121.361 121.223 -0.006 0.000 2.042 194 L HA -0.241 4.098 4.340 -0.002 0.000 0.210 194 L C 2.161 179.030 176.870 -0.002 0.000 1.076 194 L CA 1.395 56.233 54.840 -0.004 0.000 0.749 194 L CB -0.061 41.996 42.059 -0.003 0.000 0.893 194 L HN 0.244 nan 8.230 nan 0.000 0.432 195 M N -1.138 118.464 119.600 0.003 0.000 2.132 195 M HA -0.218 4.261 4.480 -0.002 0.000 0.263 195 M C 2.170 178.471 176.300 0.002 0.000 1.065 195 M CA 1.651 56.954 55.300 0.005 0.000 1.122 195 M CB -0.281 32.327 32.600 0.014 0.000 1.365 195 M HN 0.259 nan 8.290 nan 0.000 0.411 196 L N -0.074 121.151 121.223 0.003 0.000 2.127 196 L HA -0.205 4.134 4.340 -0.002 0.000 0.211 196 L C 2.092 178.962 176.870 0.000 0.000 1.089 196 L CA 0.961 55.802 54.840 0.002 0.000 0.757 196 L CB -0.508 41.553 42.059 0.003 0.000 0.899 196 L HN 0.318 nan 8.230 nan 0.000 0.434 197 L N -0.620 120.602 121.223 -0.001 0.000 2.551 197 L HA -0.020 4.319 4.340 -0.002 0.000 0.228 197 L C 1.437 178.305 176.870 -0.004 0.000 1.153 197 L CA 0.866 55.705 54.840 -0.002 0.000 0.851 197 L CB -0.281 41.776 42.059 -0.003 0.000 0.959 197 L HN 0.502 nan 8.230 nan 0.000 0.451 198 G N -1.349 107.447 108.800 -0.007 0.000 2.205 198 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.180 198 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.180 198 G C 0.551 175.436 174.900 -0.025 0.000 1.004 198 G CA -0.457 44.636 45.100 -0.012 0.000 0.670 198 G HN 0.463 nan 8.290 nan 0.000 0.496 199 G N -0.118 108.668 108.800 -0.022 0.000 2.554 199 G HA2 0.436 4.395 3.960 -0.002 0.000 0.238 199 G HA3 0.436 4.395 3.960 -0.002 0.000 0.238 199 G C 0.549 175.433 174.900 -0.026 0.000 1.259 199 G CA -0.026 45.053 45.100 -0.035 0.000 0.843 199 G HN 0.135 nan 8.290 nan 0.000 0.582 200 K N 0.633 121.006 120.400 -0.044 0.000 2.455 200 K HA 0.325 4.644 4.320 -0.002 0.000 0.206 200 K C 0.685 177.389 176.600 0.174 0.000 1.027 200 K CA 0.411 56.708 56.287 0.017 0.000 1.113 200 K CB 0.754 33.216 32.500 -0.063 0.000 0.850 200 K HN 0.879 nan 8.250 nan 0.000 0.503 201 G N 0.993 109.909 108.800 0.192 0.000 2.337 201 G HA2 0.037 3.996 3.960 -0.002 0.000 0.298 201 G HA3 0.037 3.996 3.960 -0.002 0.000 0.298 201 G C -1.986 172.995 174.900 0.136 0.000 1.335 201 G CA -0.943 44.268 45.100 0.185 0.000 0.875 201 G HN 0.067 nan 8.290 nan 0.000 0.579 202 N N -0.362 118.360 118.700 0.036 0.000 2.519 202 N HA 0.466 5.206 4.740 -0.002 0.000 0.286 202 N C -0.530 174.949 175.510 -0.052 0.000 1.079 202 N CA -0.661 52.393 53.050 0.008 0.000 0.878 202 N CB 1.141 39.637 38.487 0.015 0.000 1.375 202 N HN 0.524 nan 8.380 nan 0.000 0.514 203 I N 2.836 123.353 120.570 -0.089 0.000 2.357 203 I HA 0.081 4.250 4.170 -0.002 0.000 0.300 203 I C 0.437 176.525 176.117 -0.049 0.000 1.159 203 I CA -0.064 61.157 61.300 -0.131 0.000 1.339 203 I CB -0.317 37.559 38.000 -0.207 0.000 1.458 203 I HN 0.541 nan 8.210 nan 0.000 0.577 204 S N 4.591 120.280 115.700 -0.017 0.000 2.638 204 S HA 0.503 4.973 4.470 -0.002 0.000 0.298 204 S C 0.497 175.143 174.600 0.076 0.000 1.111 204 S CA -0.830 57.401 58.200 0.052 0.000 1.027 204 S CB 2.413 65.660 63.200 0.079 0.000 1.064 204 S HN 0.242 nan 8.310 nan 0.000 0.525 205 V N 1.300 121.301 119.914 0.145 0.000 3.085 205 V HA -0.015 4.104 4.120 -0.002 0.000 0.245 205 V C 2.412 178.586 176.094 0.134 0.000 1.114 205 V CA 1.481 63.858 62.300 0.129 0.000 1.108 205 V CB -0.930 30.988 31.823 0.159 0.000 0.798 205 V HN 1.009 nan 8.190 nan 0.000 0.471 206 T N 1.122 115.794 114.554 0.196 0.000 2.833 206 T HA -0.124 4.225 4.350 -0.002 0.000 0.269 206 T C 2.047 176.831 174.700 0.140 0.000 1.054 206 T CA 1.469 63.678 62.100 0.183 0.000 1.135 206 T CB -0.330 68.707 68.868 0.282 0.000 0.869 206 T HN 0.511 nan 8.240 nan 0.000 0.466 207 A N 2.329 125.232 122.820 0.137 0.000 2.019 207 A HA -0.154 4.165 4.320 -0.002 0.000 0.219 207 A C 2.252 179.974 177.584 0.231 0.000 1.164 207 A CA 1.161 53.279 52.037 0.136 0.000 0.644 207 A CB -0.613 18.444 19.000 0.095 0.000 0.805 207 A HN 0.430 nan 8.150 nan 0.000 0.449 208 N N -0.004 118.833 118.700 0.229 0.000 2.137 208 N HA -0.171 4.568 4.740 -0.002 0.000 0.190 208 N C 1.633 177.349 175.510 0.344 0.000 1.017 208 N CA 2.258 55.508 53.050 0.333 0.000 0.859 208 N CB -0.109 38.485 38.487 0.178 0.000 1.002 208 N HN 0.614 nan 8.380 nan 0.000 0.428 209 V N -3.908 116.143 119.914 0.227 0.000 3.635 209 V HA 0.561 4.680 4.120 -0.002 0.000 0.266 209 V C 0.695 176.902 176.094 0.188 0.000 1.316 209 V CA 0.380 62.801 62.300 0.201 0.000 1.060 209 V CB 0.513 32.402 31.823 0.110 0.000 0.820 209 V HN 0.099 nan 8.190 nan 0.000 0.447 210 A N 1.573 124.471 122.820 0.129 0.000 3.355 210 A HA 0.655 4.974 4.320 -0.002 0.000 0.290 210 A C -1.173 176.419 177.584 0.014 0.000 0.973 210 A CA -0.728 51.347 52.037 0.063 0.000 0.933 210 A CB 0.236 19.255 19.000 0.032 0.000 1.138 210 A HN 0.338 nan 8.150 nan 0.000 0.490 211 P HA -0.243 nan 4.420 nan 0.000 0.215 211 P C 1.536 178.770 177.300 -0.110 0.000 1.157 211 P CA 1.037 64.067 63.100 -0.117 0.000 0.868 211 P CB 0.176 31.619 31.700 -0.429 0.000 0.788 212 R N 0.164 120.575 120.500 -0.147 0.000 2.081 212 R HA -0.101 4.238 4.340 -0.002 0.000 0.235 212 R C 2.368 178.641 176.300 -0.045 0.000 1.131 212 R CA 1.752 57.795 56.100 -0.096 0.000 0.960 212 R CB -0.812 29.433 30.300 -0.090 0.000 0.856 212 R HN 0.079 nan 8.270 nan 0.000 0.436 213 A N 0.639 123.441 122.820 -0.029 0.000 1.930 213 A HA -0.138 4.181 4.320 -0.002 0.000 0.217 213 A C 2.113 179.702 177.584 0.009 0.000 1.175 213 A CA 1.205 53.238 52.037 -0.007 0.000 0.627 213 A CB -0.293 18.706 19.000 -0.003 0.000 0.815 213 A HN 0.253 nan 8.150 nan 0.000 0.443 214 M N 0.694 120.303 119.600 0.016 0.000 2.175 214 M HA -0.101 4.378 4.480 -0.002 0.000 0.264 214 M C 2.443 178.756 176.300 0.022 0.000 1.063 214 M CA 1.926 57.248 55.300 0.038 0.000 1.119 214 M CB -1.367 31.266 32.600 0.055 0.000 1.377 214 M HN 0.670 nan 8.290 nan 0.000 0.415 215 S N -0.422 115.279 115.700 0.001 0.000 2.428 215 S HA -0.109 4.360 4.470 -0.002 0.000 0.230 215 S C 1.475 176.074 174.600 -0.002 0.000 1.014 215 S CA 1.041 59.238 58.200 -0.005 0.000 0.957 215 S CB -0.279 62.909 63.200 -0.021 0.000 0.784 215 S HN 0.326 nan 8.310 nan 0.000 0.499 216 D N 1.850 122.249 120.400 -0.001 0.000 2.097 216 D HA -0.006 4.633 4.640 -0.002 0.000 0.197 216 D C 1.913 178.219 176.300 0.011 0.000 0.984 216 D CA 1.047 55.047 54.000 0.001 0.000 0.826 216 D CB -0.491 40.309 40.800 -0.000 0.000 0.973 216 D HN 0.434 nan 8.370 nan 0.000 0.460 217 L N 0.083 121.318 121.223 0.020 0.000 2.201 217 L HA -0.122 4.217 4.340 -0.002 0.000 0.212 217 L C 1.801 178.687 176.870 0.027 0.000 1.105 217 L CA 1.080 55.938 54.840 0.030 0.000 0.775 217 L CB 0.046 42.135 42.059 0.050 0.000 0.913 217 L HN 0.046 nan 8.230 nan 0.000 0.440 218 C N -0.500 118.814 119.300 0.023 0.000 2.492 218 C HA 0.153 4.612 4.460 -0.002 0.000 0.279 218 C C 3.021 178.021 174.990 0.016 0.000 1.335 218 C CA 0.317 59.348 59.018 0.021 0.000 1.734 218 C CB -0.862 26.889 27.740 0.018 0.000 2.027 218 C HN 0.716 nan 8.230 nan 0.000 0.496 219 A N 1.406 124.232 122.820 0.011 0.000 1.849 219 A HA -0.062 4.257 4.320 -0.002 0.000 0.217 219 A C 2.407 179.996 177.584 0.008 0.000 1.202 219 A CA 2.527 54.568 52.037 0.007 0.000 0.629 219 A CB -1.290 17.711 19.000 0.003 0.000 0.834 219 A HN 0.568 nan 8.150 nan 0.000 0.447 220 A N -0.341 122.484 122.820 0.010 0.000 1.892 220 A HA 0.061 4.380 4.320 -0.002 0.000 0.218 220 A C 2.564 180.154 177.584 0.011 0.000 1.188 220 A CA 2.716 54.759 52.037 0.010 0.000 0.631 220 A CB -1.251 17.756 19.000 0.012 0.000 0.822 220 A HN 1.277 nan 8.150 nan 0.000 0.447 221 A N -0.601 122.227 122.820 0.014 0.000 1.892 221 A HA -0.192 4.127 4.320 -0.002 0.000 0.218 221 A C 2.226 179.816 177.584 0.011 0.000 1.188 221 A CA 2.078 54.123 52.037 0.014 0.000 0.631 221 A CB -0.549 18.462 19.000 0.017 0.000 0.822 221 A HN 0.557 nan 8.150 nan 0.000 0.447 222 M N -1.807 117.800 119.600 0.011 0.000 2.558 222 M HA 0.060 4.539 4.480 -0.002 0.000 0.255 222 M C 2.092 178.396 176.300 0.007 0.000 1.113 222 M CA 0.616 55.921 55.300 0.009 0.000 1.097 222 M CB 0.015 32.622 32.600 0.013 0.000 1.426 222 M HN 0.396 nan 8.290 nan 0.000 0.488 223 R N 0.312 120.816 120.500 0.007 0.000 2.246 223 R HA 0.035 4.374 4.340 -0.002 0.000 0.199 223 R C 1.039 177.342 176.300 0.004 0.000 0.984 223 R CA 1.030 57.133 56.100 0.005 0.000 1.015 223 R CB 0.239 30.541 30.300 0.005 0.000 0.930 223 R HN 0.476 nan 8.270 nan 0.000 0.475 224 G N 0.873 109.676 108.800 0.005 0.000 2.176 224 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.232 224 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.232 224 G C -0.260 174.643 174.900 0.005 0.000 0.986 224 G CA 0.195 45.298 45.100 0.004 0.000 0.643 224 G HN 0.415 nan 8.290 nan 0.000 0.522 225 D N 1.155 121.558 120.400 0.006 0.000 2.713 225 D HA 0.636 5.275 4.640 -0.002 0.000 0.229 225 D C 1.746 178.051 176.300 0.008 0.000 1.136 225 D CA 0.699 54.703 54.000 0.007 0.000 1.010 225 D CB 0.001 40.805 40.800 0.007 0.000 1.084 225 D HN 0.467 nan 8.370 nan 0.000 0.495 226 A N 1.864 124.689 122.820 0.008 0.000 2.070 226 A HA -0.062 4.257 4.320 -0.002 0.000 0.220 226 A C 2.136 179.726 177.584 0.010 0.000 1.159 226 A CA 1.612 53.654 52.037 0.009 0.000 0.656 226 A CB -0.152 18.852 19.000 0.007 0.000 0.800 226 A HN 0.486 nan 8.150 nan 0.000 0.453 227 A N -0.103 122.722 122.820 0.009 0.000 1.854 227 A HA 0.254 4.573 4.320 -0.002 0.000 0.214 227 A C 2.523 180.114 177.584 0.012 0.000 1.192 227 A CA 1.816 53.859 52.037 0.010 0.000 0.611 227 A CB -1.084 17.921 19.000 0.008 0.000 0.832 227 A HN 0.980 nan 8.150 nan 0.000 0.442 228 A N -0.044 122.782 122.820 0.011 0.000 1.877 228 A HA 0.171 4.490 4.320 -0.002 0.000 0.216 228 A C 2.532 180.126 177.584 0.017 0.000 1.186 228 A CA 2.194 54.238 52.037 0.012 0.000 0.620 228 A CB -1.177 17.829 19.000 0.010 0.000 0.822 228 A HN 1.098 nan 8.150 nan 0.000 0.443 229 A N -0.284 122.546 122.820 0.018 0.000 1.873 229 A HA -0.259 4.060 4.320 -0.002 0.000 0.218 229 A C 2.315 179.917 177.584 0.031 0.000 1.193 229 A CA 2.008 54.060 52.037 0.024 0.000 0.629 229 A CB -0.617 18.396 19.000 0.022 0.000 0.826 229 A HN 0.524 nan 8.150 nan 0.000 0.447 230 R N -0.499 120.017 120.500 0.026 0.000 2.081 230 R HA -0.122 4.217 4.340 -0.002 0.000 0.235 230 R C 2.406 178.725 176.300 0.031 0.000 1.131 230 R CA 1.494 57.612 56.100 0.030 0.000 0.960 230 R CB -0.535 29.779 30.300 0.022 0.000 0.856 230 R HN 0.471 nan 8.270 nan 0.000 0.436 231 A N 1.231 124.066 122.820 0.024 0.000 1.869 231 A HA -0.227 4.092 4.320 -0.002 0.000 0.218 231 A C 2.118 179.717 177.584 0.024 0.000 1.203 231 A CA 1.826 53.876 52.037 0.021 0.000 0.638 231 A CB -0.627 18.382 19.000 0.016 0.000 0.831 231 A HN 0.295 nan 8.150 nan 0.000 0.450 232 I N 0.070 120.656 120.570 0.026 0.000 2.142 232 I HA -0.245 3.924 4.170 -0.002 0.000 0.240 232 I C 2.284 178.426 176.117 0.043 0.000 1.078 232 I CA 1.825 63.142 61.300 0.028 0.000 1.343 232 I CB -0.665 37.353 38.000 0.030 0.000 1.046 232 I HN 0.432 nan 8.210 nan 0.000 0.405 233 N N 0.769 119.509 118.700 0.068 0.000 2.037 233 N HA -0.258 4.481 4.740 -0.002 0.000 0.196 233 N C 1.593 177.164 175.510 0.103 0.000 1.034 233 N CA 1.860 54.981 53.050 0.118 0.000 0.861 233 N CB -0.294 38.259 38.487 0.111 0.000 1.039 233 N HN 0.261 nan 8.380 nan 0.000 0.427 234 D N -0.532 119.908 120.400 0.067 0.000 2.309 234 D HA -0.123 4.516 4.640 -0.002 0.000 0.212 234 D C 1.835 178.155 176.300 0.034 0.000 0.968 234 D CA 0.428 54.460 54.000 0.053 0.000 0.882 234 D CB -0.038 40.785 40.800 0.037 0.000 0.918 234 D HN 0.354 nan 8.370 nan 0.000 0.503 235 R N -0.001 120.512 120.500 0.021 0.000 2.100 235 R HA 0.078 4.417 4.340 -0.002 0.000 0.220 235 R C 2.192 178.477 176.300 -0.026 0.000 1.091 235 R CA 0.263 56.365 56.100 0.002 0.000 0.986 235 R CB 0.037 30.338 30.300 0.002 0.000 0.888 235 R HN 0.172 nan 8.270 nan 0.000 0.444 236 L N 0.437 121.628 121.223 -0.053 0.000 2.418 236 L HA -0.046 4.294 4.340 -0.002 0.000 0.218 236 L C 2.306 178.992 176.870 -0.308 0.000 1.125 236 L CA -0.008 54.714 54.840 -0.198 0.000 0.835 236 L CB -0.179 41.717 42.059 -0.271 0.000 0.953 236 L HN 0.221 nan 8.230 nan 0.000 0.454 237 M N 1.504 121.083 119.600 -0.035 0.000 2.103 237 M HA -0.170 4.309 4.480 -0.002 0.000 0.255 237 M C -0.666 175.676 176.300 0.070 0.000 1.074 237 M CA 2.351 57.736 55.300 0.140 0.000 1.090 237 M CB -1.327 31.353 32.600 0.133 0.000 1.325 237 M HN -0.032 nan 8.290 nan 0.000 0.403 238 P HA -0.153 nan 4.420 nan 0.000 0.218 238 P C 1.796 179.108 177.300 0.019 0.000 1.149 238 P CA 1.164 64.280 63.100 0.026 0.000 0.817 238 P CB -0.294 31.413 31.700 0.011 0.000 0.785 239 L N -0.343 120.856 121.223 -0.040 0.000 2.093 239 L HA -0.109 4.230 4.340 -0.002 0.000 0.208 239 L C 2.648 179.543 176.870 0.042 0.000 1.085 239 L CA 1.854 56.673 54.840 -0.035 0.000 0.755 239 L CB -1.517 40.482 42.059 -0.100 0.000 0.904 239 L HN -0.029 nan 8.230 nan 0.000 0.435 240 H N 0.213 119.342 119.070 0.098 0.000 2.352 240 H HA -0.155 4.400 4.556 -0.002 0.000 0.299 240 H C 2.143 177.586 175.328 0.192 0.000 1.097 240 H CA 1.825 57.959 56.048 0.142 0.000 1.311 240 H CB -0.104 29.714 29.762 0.092 0.000 1.377 240 H HN 0.405 nan 8.280 nan 0.000 0.504 241 K N 0.262 120.813 120.400 0.252 0.000 2.044 241 K HA 0.076 4.395 4.320 -0.002 0.000 0.204 241 K C 2.515 179.218 176.600 0.172 0.000 1.049 241 K CA 0.833 57.234 56.287 0.190 0.000 0.945 241 K CB 0.019 32.588 32.500 0.114 0.000 0.724 241 K HN 0.123 nan 8.250 nan 0.000 0.440 242 A N 1.889 124.773 122.820 0.108 0.000 1.883 242 A HA -0.123 4.196 4.320 -0.002 0.000 0.217 242 A C 2.050 179.647 177.584 0.022 0.000 1.186 242 A CA 1.267 53.330 52.037 0.043 0.000 0.624 242 A CB -0.865 18.141 19.000 0.009 0.000 0.822 242 A HN 0.194 nan 8.150 nan 0.000 0.444 243 L N -2.007 119.241 121.223 0.041 0.000 2.651 243 L HA -0.094 4.245 4.340 -0.002 0.000 0.236 243 L C 0.827 177.485 176.870 -0.353 0.000 1.173 243 L CA 0.678 55.454 54.840 -0.107 0.000 0.843 243 L CB -0.355 41.663 42.059 -0.068 0.000 0.964 243 L HN 0.410 nan 8.230 nan 0.000 0.454 244 F N -2.204 117.755 119.950 0.014 0.000 2.817 244 F HA 0.180 4.705 4.527 -0.002 0.000 0.319 244 F C 1.441 177.238 175.800 -0.005 0.000 1.136 244 F CA -0.382 57.624 58.000 0.011 0.000 1.177 244 F CB 0.264 39.279 39.000 0.026 0.000 1.088 244 F HN -0.163 nan 8.300 nan 0.000 0.520 245 I N 0.734 121.345 120.570 0.069 0.000 2.953 245 I HA -0.125 4.044 4.170 -0.002 0.000 0.271 245 I C 0.411 176.531 176.117 0.006 0.000 1.286 245 I CA 1.567 62.882 61.300 0.027 0.000 1.449 245 I CB -0.319 37.661 38.000 -0.033 0.000 1.086 245 I HN 0.091 nan 8.210 nan 0.000 0.483 246 E N -1.342 118.856 120.200 -0.004 0.000 2.380 246 E HA 0.239 4.588 4.350 -0.002 0.000 0.281 246 E C -0.475 176.123 176.600 -0.003 0.000 0.999 246 E CA -0.632 55.762 56.400 -0.009 0.000 0.800 246 E CB 1.639 31.307 29.700 -0.053 0.000 1.228 246 E HN -0.179 nan 8.360 nan 0.000 0.436 247 S N 1.721 117.440 115.700 0.032 0.000 2.715 247 S HA -0.124 4.345 4.470 -0.002 0.000 0.318 247 S C 0.161 174.748 174.600 -0.021 0.000 1.242 247 S CA 0.461 58.694 58.200 0.056 0.000 1.044 247 S CB -0.095 63.136 63.200 0.052 0.000 0.760 247 S HN 0.431 nan 8.310 nan 0.000 0.501 248 N N 3.117 121.796 118.700 -0.035 0.000 2.530 248 N HA 0.232 4.971 4.740 -0.002 0.000 0.273 248 N C -1.546 173.947 175.510 -0.029 0.000 1.173 248 N CA -1.738 51.209 53.050 -0.172 0.000 0.967 248 N CB 0.690 39.011 38.487 -0.277 0.000 1.109 248 N HN 0.245 nan 8.380 nan 0.000 0.453 249 P HA 0.146 nan 4.420 nan 0.000 0.258 249 P C 0.754 178.002 177.300 -0.086 0.000 1.416 249 P CA -0.035 63.017 63.100 -0.081 0.000 0.927 249 P CB 0.149 31.837 31.700 -0.020 0.000 1.444 250 I N 1.681 122.202 120.570 -0.080 0.000 2.113 250 I HA -0.211 3.958 4.170 -0.002 0.000 0.242 250 I C -0.534 175.450 176.117 -0.223 0.000 1.064 250 I CA 2.321 63.553 61.300 -0.113 0.000 1.320 250 I CB -2.296 35.651 38.000 -0.088 0.000 1.028 250 I HN 0.121 nan 8.210 nan 0.000 0.406 251 P HA -0.109 nan 4.420 nan 0.000 0.213 251 P C 2.173 179.394 177.300 -0.131 0.000 1.170 251 P CA 1.010 63.981 63.100 -0.214 0.000 0.889 251 P CB -0.041 31.527 31.700 -0.221 0.000 0.782 252 V N 0.114 119.946 119.914 -0.138 0.000 2.546 252 V HA -0.295 3.824 4.120 -0.002 0.000 0.254 252 V C 2.085 178.168 176.094 -0.018 0.000 1.076 252 V CA 1.988 64.251 62.300 -0.061 0.000 1.087 252 V CB -0.845 30.932 31.823 -0.076 0.000 0.674 252 V HN 0.071 nan 8.190 nan 0.000 0.470 253 K N -1.692 118.674 120.400 -0.057 0.000 2.116 253 K HA -0.176 4.143 4.320 -0.002 0.000 0.203 253 K C 1.807 178.385 176.600 -0.036 0.000 1.052 253 K CA 1.593 57.879 56.287 -0.001 0.000 0.952 253 K CB -0.297 32.244 32.500 0.069 0.000 0.729 253 K HN 0.722 nan 8.250 nan 0.000 0.446 254 W N 1.561 122.523 121.300 -0.565 0.000 2.338 254 W HA -0.269 4.389 4.660 -0.003 0.000 0.304 254 W C 1.979 178.421 176.519 -0.128 0.000 1.212 254 W CA 2.251 59.250 57.345 -0.576 0.000 1.264 254 W CB -0.185 28.815 29.460 -0.766 0.000 1.142 254 W HN 0.064 nan 8.180 nan 0.000 0.512 255 A N 0.275 123.220 122.820 0.209 0.000 1.873 255 A HA -0.178 4.141 4.320 -0.002 0.000 0.215 255 A C 2.063 179.617 177.584 -0.049 0.000 1.186 255 A CA 1.765 53.868 52.037 0.111 0.000 0.616 255 A CB -1.138 17.964 19.000 0.171 0.000 0.823 255 A HN 0.394 nan 8.150 nan 0.000 0.442 256 L N -1.240 119.985 121.223 0.002 0.000 2.079 256 L HA -0.238 4.101 4.340 -0.002 0.000 0.210 256 L C 2.755 179.595 176.870 -0.050 0.000 1.081 256 L CA 1.725 56.552 54.840 -0.022 0.000 0.752 256 L CB -0.648 41.424 42.059 0.023 0.000 0.896 256 L HN 0.620 nan 8.230 nan 0.000 0.433 257 H N 0.048 119.063 119.070 -0.092 0.000 2.357 257 H HA -0.190 4.366 4.556 -0.000 0.000 0.301 257 H C 2.043 177.214 175.328 -0.262 0.000 1.082 257 H CA 1.753 57.735 56.048 -0.111 0.000 1.342 257 H CB 0.399 30.196 29.762 0.059 0.000 1.389 257 H HN 0.266 nan 8.280 nan 0.000 0.511 258 E N 0.403 120.393 120.200 -0.350 0.000 2.265 258 E HA -0.112 4.237 4.350 -0.002 0.000 0.196 258 E C 2.143 178.564 176.600 -0.298 0.000 0.996 258 E CA 0.910 57.037 56.400 -0.455 0.000 0.832 258 E CB -0.111 29.134 29.700 -0.758 0.000 0.756 258 E HN 0.512 nan 8.360 nan 0.000 0.491 259 M N -1.760 117.691 119.600 -0.248 0.000 2.541 259 M HA 0.174 4.653 4.480 -0.002 0.000 0.252 259 M C 1.136 177.286 176.300 -0.249 0.000 1.125 259 M CA 0.753 55.924 55.300 -0.215 0.000 1.091 259 M CB 0.634 33.113 32.600 -0.201 0.000 1.420 259 M HN 0.242 nan 8.290 nan 0.000 0.486 260 G N 0.942 109.560 108.800 -0.303 0.000 2.149 260 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.235 260 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.235 260 G C 0.363 175.108 174.900 -0.257 0.000 1.018 260 G CA -0.113 44.800 45.100 -0.311 0.000 0.728 260 G HN 0.453 nan 8.290 nan 0.000 0.508 261 L N -0.525 120.553 121.223 -0.242 0.000 2.609 261 L HA 0.521 4.861 4.340 -0.002 0.000 0.230 261 L C 1.311 178.107 176.870 -0.122 0.000 1.087 261 L CA 0.695 55.411 54.840 -0.207 0.000 0.874 261 L CB 0.257 42.149 42.059 -0.280 0.000 1.114 261 L HN 0.593 nan 8.230 nan 0.000 0.488 262 I N -5.332 115.186 120.570 -0.087 0.000 2.894 262 I HA 0.616 4.785 4.170 -0.002 0.000 0.302 262 I C -2.899 173.266 176.117 0.082 0.000 1.188 262 I CA -2.279 59.017 61.300 -0.006 0.000 1.014 262 I CB 2.114 40.135 38.000 0.034 0.000 1.242 262 I HN -0.305 nan 8.210 nan 0.000 0.430 263 P HA 0.206 nan 4.420 nan 0.000 0.275 263 P C -1.062 176.291 177.300 0.087 0.000 1.266 263 P CA -0.228 62.941 63.100 0.114 0.000 0.793 263 P CB 0.420 32.129 31.700 0.015 0.000 1.074 264 E N 0.040 120.118 120.200 -0.203 0.000 1.892 264 E HA 0.383 4.732 4.350 -0.002 0.000 0.271 264 E C -0.104 176.192 176.600 -0.506 0.000 1.146 264 E CA -0.295 55.608 56.400 -0.829 0.000 1.096 264 E CB -0.413 28.511 29.700 -1.293 0.000 1.155 264 E HN 0.448 nan 8.360 nan 0.000 0.458 265 G N 2.329 111.050 108.800 -0.132 0.000 2.617 265 G HA2 0.684 4.643 3.960 -0.002 0.000 0.306 265 G HA3 0.684 4.643 3.960 -0.002 0.000 0.306 265 G C -1.161 173.958 174.900 0.366 0.000 1.360 265 G CA -0.410 44.751 45.100 0.101 0.000 0.983 265 G HN 0.390 nan 8.290 nan 0.000 0.496 266 I N 0.617 121.387 120.570 0.334 0.000 2.785 266 I HA 0.455 4.624 4.170 -0.002 0.000 0.293 266 I C -0.950 175.263 176.117 0.161 0.000 1.446 266 I CA -0.985 60.550 61.300 0.392 0.000 1.028 266 I CB 1.984 40.223 38.000 0.400 0.000 1.349 266 I HN 0.507 nan 8.210 nan 0.000 0.438 267 R N 6.366 126.922 120.500 0.094 0.000 2.349 267 R HA 0.570 4.909 4.340 -0.002 0.000 0.299 267 R C -0.861 175.443 176.300 0.007 0.000 1.027 267 R CA -0.793 55.272 56.100 -0.057 0.000 0.958 267 R CB 1.264 31.449 30.300 -0.192 0.000 1.047 267 R HN 0.510 nan 8.270 nan 0.000 0.468 268 L N 4.395 125.608 121.223 -0.017 0.000 2.506 268 L HA -0.011 4.329 4.340 -0.002 0.000 0.281 268 L C -0.677 176.190 176.870 -0.004 0.000 1.228 268 L CA -0.817 54.022 54.840 -0.002 0.000 0.850 268 L CB 0.363 42.413 42.059 -0.015 0.000 1.110 268 L HN 0.540 nan 8.230 nan 0.000 0.496 269 P HA -0.086 nan 4.420 nan 0.000 0.223 269 P C 0.482 177.802 177.300 0.033 0.000 1.151 269 P CA 0.592 63.700 63.100 0.014 0.000 0.787 269 P CB 0.180 31.885 31.700 0.009 0.000 0.788 270 L N 0.732 121.983 121.223 0.046 0.000 2.581 270 L HA -0.032 4.307 4.340 -0.002 0.000 0.299 270 L C 1.254 178.181 176.870 0.095 0.000 1.261 270 L CA 0.757 55.640 54.840 0.072 0.000 0.866 270 L CB -0.378 41.739 42.059 0.096 0.000 1.113 270 L HN 0.165 nan 8.230 nan 0.000 0.514 271 T N -1.705 112.917 114.554 0.113 0.000 2.858 271 T HA 0.334 4.683 4.350 -0.002 0.000 0.285 271 T C -0.700 174.148 174.700 0.247 0.000 1.052 271 T CA -0.847 61.348 62.100 0.159 0.000 1.009 271 T CB 1.661 70.599 68.868 0.117 0.000 1.241 271 T HN 0.591 nan 8.240 nan 0.000 0.542 272 W N 1.556 122.894 121.300 0.063 0.000 2.381 272 W HA 0.472 5.130 4.660 -0.004 0.000 0.329 272 W C -0.250 176.344 176.519 0.124 0.000 1.157 272 W CA -1.161 56.243 57.345 0.099 0.000 1.240 272 W CB 1.184 30.703 29.460 0.098 0.000 1.199 272 W HN 0.696 nan 8.180 nan 0.000 0.579 273 L N 5.843 126.837 121.223 -0.381 0.000 2.771 273 L HA -0.137 4.202 4.340 -0.002 0.000 0.278 273 L C 0.697 177.583 176.870 0.027 0.000 1.175 273 L CA 0.843 55.540 54.840 -0.237 0.000 0.973 273 L CB -0.229 41.539 42.059 -0.484 0.000 1.286 273 L HN 0.336 nan 8.230 nan 0.000 0.481 274 S N 5.120 120.810 115.700 -0.016 0.000 2.563 274 S HA 0.163 4.633 4.470 -0.002 0.000 0.284 274 S C -1.489 172.972 174.600 -0.232 0.000 1.331 274 S CA -0.544 57.637 58.200 -0.031 0.000 1.047 274 S CB 0.170 63.354 63.200 -0.025 0.000 0.859 274 S HN 0.656 nan 8.310 nan 0.000 0.514 275 P HA -0.232 nan 4.420 nan 0.000 0.216 275 P C 1.288 178.292 177.300 -0.492 0.000 1.167 275 P CA 1.880 64.649 63.100 -0.552 0.000 0.914 275 P CB -0.208 31.379 31.700 -0.188 0.000 0.793 276 H N -1.635 117.265 119.070 -0.284 0.000 2.460 276 H HA -0.128 4.427 4.556 -0.001 0.000 0.297 276 H C 0.849 176.064 175.328 -0.188 0.000 1.103 276 H CA 1.424 57.359 56.048 -0.188 0.000 1.292 276 H CB -0.507 29.182 29.762 -0.121 0.000 1.376 276 H HN 0.142 nan 8.280 nan 0.000 0.531 277 C N -0.077 119.126 119.300 -0.162 0.000 2.780 277 C HA 0.147 4.606 4.460 -0.002 0.000 0.287 277 C C 1.694 176.528 174.990 -0.259 0.000 1.288 277 C CA -0.535 58.380 59.018 -0.172 0.000 1.713 277 C CB -1.030 26.626 27.740 -0.141 0.000 1.955 277 C HN 0.605 nan 8.230 nan 0.000 0.613 278 H N 0.926 119.732 119.070 -0.439 0.000 2.333 278 H HA -0.049 4.506 4.556 -0.002 0.000 0.302 278 H C 1.764 176.843 175.328 -0.416 0.000 1.075 278 H CA 1.715 57.385 56.048 -0.631 0.000 1.348 278 H CB -0.204 29.388 29.762 -0.283 0.000 1.393 278 H HN 0.389 nan 8.280 nan 0.000 0.509 279 D N -0.589 119.758 120.400 -0.088 0.000 2.149 279 D HA -0.048 4.591 4.640 -0.002 0.000 0.201 279 D C -0.730 175.523 176.300 -0.079 0.000 0.972 279 D CA 0.333 54.303 54.000 -0.049 0.000 0.835 279 D CB -0.591 40.192 40.800 -0.028 0.000 0.966 279 D HN 0.253 nan 8.370 nan 0.000 0.476 280 P HA -0.165 nan 4.420 nan 0.000 0.214 280 P C 1.438 178.686 177.300 -0.087 0.000 1.163 280 P CA 0.766 63.813 63.100 -0.088 0.000 0.889 280 P CB 0.075 31.720 31.700 -0.092 0.000 0.790 281 L N -0.464 120.657 121.223 -0.171 0.000 2.027 281 L HA -0.094 4.245 4.340 -0.002 0.000 0.206 281 L C 2.515 179.385 176.870 -0.000 0.000 1.074 281 L CA 1.807 56.561 54.840 -0.144 0.000 0.745 281 L CB -1.057 40.789 42.059 -0.355 0.000 0.898 281 L HN -0.208 nan 8.230 nan 0.000 0.433 282 R N -1.287 119.231 120.500 0.030 0.000 2.096 282 R HA -0.172 4.167 4.340 -0.002 0.000 0.235 282 R C 2.192 178.552 176.300 0.101 0.000 1.127 282 R CA 1.368 57.586 56.100 0.196 0.000 0.968 282 R CB -0.088 30.377 30.300 0.275 0.000 0.861 282 R HN 0.463 nan 8.270 nan 0.000 0.440 283 Q N -0.145 119.684 119.800 0.049 0.000 2.119 283 Q HA -0.079 4.260 4.340 -0.002 0.000 0.201 283 Q C 2.024 178.040 176.000 0.028 0.000 0.972 283 Q CA 1.574 57.396 55.803 0.032 0.000 0.847 283 Q CB -0.198 28.548 28.738 0.013 0.000 0.903 283 Q HN 0.426 nan 8.270 nan 0.000 0.433 284 A N 0.513 123.347 122.820 0.023 0.000 1.933 284 A HA -0.151 4.168 4.320 -0.002 0.000 0.218 284 A C 2.140 179.740 177.584 0.028 0.000 1.175 284 A CA 1.450 53.498 52.037 0.020 0.000 0.628 284 A CB -0.429 18.579 19.000 0.014 0.000 0.814 284 A HN 0.314 nan 8.150 nan 0.000 0.444 285 M N -1.747 117.885 119.600 0.054 0.000 2.200 285 M HA -0.038 4.441 4.480 -0.002 0.000 0.265 285 M C 2.410 178.736 176.300 0.043 0.000 1.066 285 M CA 1.241 56.577 55.300 0.059 0.000 1.127 285 M CB -0.206 32.456 32.600 0.104 0.000 1.379 285 M HN 0.348 nan 8.290 nan 0.000 0.420 286 R N 0.305 120.832 120.500 0.046 0.000 2.073 286 R HA -0.129 4.210 4.340 -0.002 0.000 0.229 286 R C 2.175 178.488 176.300 0.022 0.000 1.120 286 R CA 1.373 57.493 56.100 0.033 0.000 0.967 286 R CB -0.155 30.167 30.300 0.037 0.000 0.862 286 R HN 0.434 nan 8.270 nan 0.000 0.436 287 Q N -0.700 119.112 119.800 0.020 0.000 2.224 287 Q HA -0.113 4.227 4.340 -0.002 0.000 0.203 287 Q C 1.311 177.316 176.000 0.008 0.000 0.970 287 Q CA 1.526 57.337 55.803 0.013 0.000 0.865 287 Q CB 0.158 28.903 28.738 0.011 0.000 0.922 287 Q HN 0.141 nan 8.270 nan 0.000 0.445 288 T N -1.980 112.578 114.554 0.007 0.000 3.065 288 T HA 0.185 4.534 4.350 -0.002 0.000 0.252 288 T C 0.929 175.632 174.700 0.005 0.000 1.099 288 T CA 0.937 63.036 62.100 -0.001 0.000 1.063 288 T CB 0.001 68.862 68.868 -0.012 0.000 0.948 288 T HN 0.644 nan 8.240 nan 0.000 0.506 289 G N 0.486 109.293 108.800 0.011 0.000 2.176 289 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.253 289 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.253 289 G C 1.118 176.028 174.900 0.017 0.000 0.979 289 G CA 0.695 45.803 45.100 0.012 0.000 0.641 289 G HN 0.976 nan 8.290 nan 0.000 0.530 290 V N -2.353 117.574 119.914 0.022 0.000 2.970 290 V HA 0.590 4.709 4.120 -0.002 0.000 0.260 290 V C 1.471 177.574 176.094 0.015 0.000 1.100 290 V CA 1.656 63.974 62.300 0.030 0.000 1.122 290 V CB -0.219 31.630 31.823 0.043 0.000 0.721 290 V HN 0.624 nan 8.190 nan 0.000 0.483 291 L N -0.324 120.907 121.223 0.014 0.000 2.422 291 L HA 0.984 5.324 4.340 -0.002 0.000 0.263 291 L C 0.163 177.034 176.870 0.002 0.000 1.110 291 L CA -0.080 54.761 54.840 0.001 0.000 1.065 291 L CB 1.498 43.567 42.059 0.016 0.000 1.701 291 L HN 0.209 nan 8.230 nan 0.000 0.548 292 A N 0.000 122.820 122.820 -0.000 0.000 2.254 292 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 292 A CA 0.000 52.038 52.037 0.002 0.000 0.836 292 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 292 A HN 0.000 nan 8.150 nan 0.000 0.486