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 1lka_1_A DATA FIRST_RESID 1 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY RSGSSWAHTc GGTLIRQNWV MTAAHcVDRE DATA SEQUENCE LTFRVVVGEH NLNQNDGTEQ YVGVQKIVVH PYWNTDDVAA GYDIALLRLA DATA SEQUENCE QSVTLNSYVQ LGVLPRAGTI LANNSPcYIT GWGLTRTNGQ LAQTLQQAYL DATA SEQUENCE PTVDYAIcSS SSYWGSTVKN SMVcAGGDGV RSGcQGDSGG PLHcLVNGQY DATA SEQUENCE AVHGVTSFVS RLGcNVTRKP TVFTRVSAYI SWINNVIASN 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.123 176.094 0.048 0.000 1.182 1 V CA 0.000 62.327 62.300 0.045 0.000 1.235 1 V CB 0.000 31.836 31.823 0.021 0.000 1.184 2 V N 2.945 122.892 119.914 0.055 0.000 2.481 2 V HA 0.742 5.055 4.120 0.322 0.000 0.286 2 V C 1.230 177.357 176.094 0.056 0.000 1.042 2 V CA 0.755 63.087 62.300 0.052 0.000 0.928 2 V CB 1.239 33.092 31.823 0.050 0.000 0.986 2 V HN 1.678 nan 8.190 nan 0.000 0.462 3 G N 3.497 112.328 108.800 0.052 0.000 2.221 3 G HA2 -0.132 4.021 3.960 0.322 0.000 0.265 3 G HA3 -0.132 4.021 3.960 0.322 0.000 0.265 3 G C 0.423 175.365 174.900 0.071 0.000 1.041 3 G CA 0.137 45.272 45.100 0.057 0.000 0.807 3 G HN 1.323 nan 8.290 nan 0.000 0.502 4 G N -1.182 107.656 108.800 0.063 0.000 2.531 4 G HA2 0.917 5.070 3.960 0.322 0.000 0.313 4 G HA3 0.917 5.070 3.960 0.322 0.000 0.313 4 G C 0.182 175.121 174.900 0.065 0.000 1.238 4 G CA 0.453 45.597 45.100 0.073 0.000 0.994 4 G HN 1.298 nan 8.290 nan 0.000 0.493 5 T N -2.522 112.073 114.554 0.069 0.000 2.916 5 T HA 0.548 5.091 4.350 0.322 0.000 0.292 5 T C -0.413 174.311 174.700 0.040 0.000 1.055 5 T CA -0.740 61.393 62.100 0.056 0.000 1.009 5 T CB 2.280 71.186 68.868 0.065 0.000 1.118 5 T HN 0.550 nan 8.240 nan 0.000 0.497 6 E N 0.748 120.971 120.200 0.038 0.000 2.366 6 E HA 0.438 4.981 4.350 0.322 0.000 0.266 6 E C 0.138 176.782 176.600 0.073 0.000 1.015 6 E CA -0.675 55.752 56.400 0.044 0.000 0.906 6 E CB 0.475 30.214 29.700 0.064 0.000 0.979 6 E HN 0.848 nan 8.360 nan 0.000 0.443 7 A N 4.941 127.823 122.820 0.103 0.000 2.425 7 A HA 0.102 4.615 4.320 0.322 0.000 0.249 7 A C -0.059 177.607 177.584 0.137 0.000 1.084 7 A CA -0.601 51.524 52.037 0.147 0.000 0.781 7 A CB 0.561 19.715 19.000 0.257 0.000 1.019 7 A HN 0.666 nan 8.150 nan 0.000 0.490 8 Q N 0.872 120.659 119.800 -0.021 0.000 2.392 8 Q HA 0.068 4.601 4.340 0.322 0.000 0.262 8 Q C 1.176 177.090 176.000 -0.142 0.000 1.003 8 Q CA -0.004 55.742 55.803 -0.096 0.000 0.888 8 Q CB 0.459 29.104 28.738 -0.154 0.000 1.260 8 Q HN 0.853 nan 8.270 nan 0.000 0.435 9 R N 1.828 122.171 120.500 -0.261 0.000 2.139 9 R HA -0.195 4.338 4.340 0.322 0.000 0.243 9 R C 0.653 176.944 176.300 -0.016 0.000 1.145 9 R CA 1.887 57.812 56.100 -0.290 0.000 0.976 9 R CB 0.206 30.377 30.300 -0.215 0.000 0.866 9 R HN 0.661 nan 8.270 nan 0.000 0.449 10 N N -1.311 117.331 118.700 -0.095 0.000 2.238 10 N HA 0.050 4.983 4.740 0.322 0.000 0.222 10 N C 0.364 175.692 175.510 -0.302 0.000 1.133 10 N CA -0.067 52.881 53.050 -0.170 0.000 0.854 10 N CB 0.763 39.080 38.487 -0.283 0.000 1.041 10 N HN -0.091 nan 8.380 nan 0.000 0.510 11 S N -0.438 115.001 115.700 -0.435 0.000 2.387 11 S HA 0.042 4.705 4.470 0.322 0.000 0.226 11 S C -0.294 173.647 174.600 -1.098 0.000 1.026 11 S CA 0.580 58.228 58.200 -0.921 0.000 0.972 11 S CB -0.176 62.182 63.200 -1.402 0.000 0.814 11 S HN 0.612 nan 8.310 nan 0.000 0.477 12 W N 1.786 122.961 121.300 -0.208 0.000 2.104 12 W HA 0.382 5.238 4.660 0.327 0.000 0.291 12 W C -2.318 174.169 176.519 -0.053 0.000 0.936 12 W CA -1.571 55.639 57.345 -0.224 0.000 1.856 12 W CB 0.545 29.831 29.460 -0.291 0.000 2.036 12 W HN 0.049 nan 8.180 nan 0.000 0.393 13 P HA -0.121 nan 4.420 nan 0.000 0.237 13 P C 1.357 178.746 177.300 0.149 0.000 1.178 13 P CA 1.271 64.436 63.100 0.109 0.000 0.766 13 P CB 0.313 32.023 31.700 0.018 0.000 0.876 14 S N -1.826 113.986 115.700 0.188 0.000 2.558 14 S HA 0.006 4.669 4.470 0.322 0.000 0.217 14 S C 1.089 175.813 174.600 0.206 0.000 0.975 14 S CA -0.300 58.010 58.200 0.183 0.000 0.912 14 S CB -0.708 62.605 63.200 0.187 0.000 0.776 14 S HN 0.063 nan 8.310 nan 0.000 0.526 15 Q N 1.952 121.903 119.800 0.252 0.000 2.311 15 Q HA 0.459 4.992 4.340 0.322 0.000 0.272 15 Q C -0.383 175.788 176.000 0.285 0.000 1.012 15 Q CA -0.243 55.707 55.803 0.245 0.000 0.891 15 Q CB 0.287 29.148 28.738 0.206 0.000 1.201 15 Q HN 0.609 nan 8.270 nan 0.000 0.391 16 I N -0.066 120.676 120.570 0.286 0.000 2.957 16 I HA 0.683 5.046 4.170 0.322 0.000 0.310 16 I C -0.750 175.591 176.117 0.373 0.000 1.063 16 I CA -0.830 60.635 61.300 0.275 0.000 1.033 16 I CB 2.340 40.425 38.000 0.140 0.000 1.230 16 I HN 0.454 nan 8.210 nan 0.000 0.447 17 S N 3.312 119.131 115.700 0.198 0.000 2.433 17 S HA 0.682 5.345 4.470 0.322 0.000 0.310 17 S C -0.923 173.697 174.600 0.033 0.000 1.097 17 S CA -0.558 57.709 58.200 0.111 0.000 1.103 17 S CB 0.531 63.579 63.200 -0.252 0.000 0.992 17 S HN 0.738 nan 8.310 nan 0.000 0.469 18 L N 5.959 127.178 121.223 -0.006 0.000 2.257 18 L HA 0.551 5.084 4.340 0.322 0.000 0.290 18 L C -0.473 176.416 176.870 0.031 0.000 1.044 18 L CA 0.386 55.224 54.840 -0.003 0.000 0.810 18 L CB 1.003 43.030 42.059 -0.053 0.000 1.193 18 L HN 0.741 nan 8.230 nan 0.000 0.425 19 Q N 4.262 124.162 119.800 0.167 0.000 2.387 19 Q HA 0.476 5.009 4.340 0.322 0.000 0.273 19 Q C -1.659 174.624 176.000 0.472 0.000 1.089 19 Q CA -0.800 55.139 55.803 0.226 0.000 0.824 19 Q CB 2.632 31.456 28.738 0.144 0.000 1.367 19 Q HN 0.663 nan 8.270 nan 0.000 0.443 20 Y N -1.829 118.658 120.300 0.312 0.000 2.524 20 Y HA 0.730 5.463 4.550 0.304 0.000 0.344 20 Y C -0.667 175.252 175.900 0.032 0.000 1.012 20 Y CA -1.585 56.587 58.100 0.120 0.000 1.068 20 Y CB 1.003 39.354 38.460 -0.182 0.000 1.249 20 Y HN 0.450 nan 8.280 nan 0.000 0.468 21 R N 1.849 122.222 120.500 -0.212 0.000 2.347 21 R HA 0.457 4.990 4.340 0.322 0.000 0.304 21 R C -1.091 175.012 176.300 -0.329 0.000 1.072 21 R CA 0.059 55.708 56.100 -0.752 0.000 0.980 21 R CB 0.208 30.008 30.300 -0.834 0.000 0.986 21 R HN 0.839 nan 8.270 nan 0.000 0.448 22 S N 2.948 118.405 115.700 -0.405 0.000 2.664 22 S HA 0.604 5.267 4.470 0.322 0.000 0.262 22 S C 0.529 175.005 174.600 -0.206 0.000 1.229 22 S CA -0.296 57.792 58.200 -0.186 0.000 1.151 22 S CB 1.082 64.173 63.200 -0.182 0.000 1.054 22 S HN 1.038 nan 8.310 nan 0.000 0.483 23 G N 3.266 111.966 108.800 -0.166 0.000 2.565 23 G HA2 -0.350 3.803 3.960 0.322 0.000 0.295 23 G HA3 -0.350 3.803 3.960 0.322 0.000 0.295 23 G C 0.820 175.598 174.900 -0.203 0.000 1.165 23 G CA 0.740 45.752 45.100 -0.147 0.000 0.977 23 G HN 2.089 nan 8.290 nan 0.000 0.546 24 S N 0.333 115.926 115.700 -0.179 0.000 2.574 24 S HA 0.617 5.280 4.470 0.322 0.000 0.242 24 S C 0.602 175.072 174.600 -0.217 0.000 0.982 24 S CA 1.063 59.151 58.200 -0.187 0.000 0.977 24 S CB -0.354 62.777 63.200 -0.114 0.000 0.814 24 S HN 2.163 nan 8.310 nan 0.000 0.464 25 S N -0.464 115.065 115.700 -0.284 0.000 2.811 25 S HA 0.832 5.495 4.470 0.322 0.000 0.311 25 S C -1.483 172.847 174.600 -0.450 0.000 1.152 25 S CA -0.993 57.060 58.200 -0.245 0.000 0.864 25 S CB 0.366 63.493 63.200 -0.122 0.000 1.226 25 S HN 0.489 nan 8.310 nan 0.000 0.541 26 W N -0.073 121.129 121.300 -0.163 0.000 2.736 26 W HA 0.755 5.607 4.660 0.320 0.000 0.335 26 W C -0.305 176.059 176.519 -0.259 0.000 1.059 26 W CA -0.566 56.654 57.345 -0.209 0.000 1.226 26 W CB 2.251 31.625 29.460 -0.143 0.000 1.416 26 W HN 0.972 nan 8.180 nan 0.000 0.505 27 A N 1.956 124.652 122.820 -0.207 0.000 2.343 27 A HA 0.452 4.965 4.320 0.322 0.000 0.316 27 A C -1.300 176.202 177.584 -0.137 0.000 1.104 27 A CA -0.809 51.070 52.037 -0.262 0.000 0.768 27 A CB 0.456 19.126 19.000 -0.549 0.000 1.213 27 A HN 0.764 nan 8.150 nan 0.000 0.456 28 H N 1.220 120.244 119.070 -0.076 0.000 2.928 28 H HA 0.304 4.997 4.556 0.229 0.000 0.338 28 H C 0.992 176.397 175.328 0.129 0.000 1.047 28 H CA 1.923 57.967 56.048 -0.007 0.000 1.435 28 H CB 1.046 30.759 29.762 -0.081 0.000 1.428 28 H HN 0.595 nan 8.280 nan 0.000 0.590 29 T N 2.745 117.121 114.554 -0.297 0.000 3.010 29 T HA 0.248 4.791 4.350 0.322 0.000 0.252 29 T C -0.422 174.152 174.700 -0.209 0.000 0.963 29 T CA 0.537 62.626 62.100 -0.018 0.000 0.952 29 T CB 0.169 69.231 68.868 0.324 0.000 1.182 29 T HN 0.609 nan 8.240 nan 0.000 0.495 30 c N 0.073 118.383 118.600 -0.484 0.000 3.321 30 c HA 0.792 5.555 4.570 0.322 0.000 0.329 30 c C 0.803 174.857 174.090 -0.060 0.000 1.394 30 c CA -0.967 55.259 56.329 -0.172 0.000 1.291 30 c CB 1.215 43.657 42.510 -0.113 0.000 1.606 30 c HN 0.566 nan 8.230 nan 0.000 0.463 31 G N -0.214 108.674 108.800 0.147 0.000 2.537 31 G HA2 0.785 4.938 3.960 0.322 0.000 0.297 31 G HA3 0.785 4.938 3.960 0.322 0.000 0.297 31 G C -0.244 174.715 174.900 0.100 0.000 1.310 31 G CA 0.214 45.461 45.100 0.245 0.000 1.027 31 G HN 1.434 nan 8.290 nan 0.000 0.505 32 G N -2.463 106.409 108.800 0.121 0.000 2.559 32 G HA2 0.526 4.679 3.960 0.322 0.000 0.291 32 G HA3 0.526 4.679 3.960 0.322 0.000 0.291 32 G C -1.404 173.550 174.900 0.091 0.000 1.424 32 G CA -0.381 44.759 45.100 0.066 0.000 0.786 32 G HN 0.669 nan 8.290 nan 0.000 0.485 33 T N 0.730 115.327 114.554 0.072 0.000 2.812 33 T HA 0.454 4.997 4.350 0.322 0.000 0.282 33 T C -0.532 174.225 174.700 0.095 0.000 0.990 33 T CA -0.354 61.799 62.100 0.088 0.000 0.960 33 T CB 1.609 70.514 68.868 0.061 0.000 0.948 33 T HN 0.550 nan 8.240 nan 0.000 0.438 34 L N 5.530 126.818 121.223 0.108 0.000 2.418 34 L HA 0.399 4.932 4.340 0.322 0.000 0.274 34 L C 0.798 177.729 176.870 0.103 0.000 1.135 34 L CA 0.293 55.194 54.840 0.103 0.000 0.870 34 L CB -0.087 42.029 42.059 0.096 0.000 1.154 34 L HN 0.778 nan 8.230 nan 0.000 0.462 35 I N 0.846 121.483 120.570 0.113 0.000 4.323 35 I HA 0.416 4.779 4.170 0.322 0.000 0.328 35 I C 0.450 176.623 176.117 0.094 0.000 1.310 35 I CA -0.198 61.155 61.300 0.089 0.000 1.186 35 I CB 0.003 38.039 38.000 0.060 0.000 1.130 35 I HN 0.381 nan 8.210 nan 0.000 0.411 36 R N 1.050 121.640 120.500 0.150 0.000 2.817 36 R HA 0.395 4.928 4.340 0.322 0.000 0.268 36 R C 0.021 176.404 176.300 0.138 0.000 1.027 36 R CA -0.632 55.563 56.100 0.158 0.000 0.928 36 R CB 0.944 31.403 30.300 0.265 0.000 1.228 36 R HN 0.054 nan 8.270 nan 0.000 0.469 37 Q N 0.822 120.683 119.800 0.101 0.000 2.364 37 Q HA -0.119 4.414 4.340 0.322 0.000 0.209 37 Q C 0.516 176.536 176.000 0.033 0.000 0.977 37 Q CA 1.471 57.310 55.803 0.059 0.000 0.885 37 Q CB 0.112 28.874 28.738 0.040 0.000 0.941 37 Q HN 0.421 nan 8.270 nan 0.000 0.464 38 N N -1.722 117.003 118.700 0.042 0.000 2.291 38 N HA 0.045 4.978 4.740 0.322 0.000 0.244 38 N C -1.402 173.961 175.510 -0.243 0.000 1.216 38 N CA -0.155 52.826 53.050 -0.115 0.000 0.879 38 N CB -0.005 38.368 38.487 -0.191 0.000 1.167 38 N HN 0.047 nan 8.380 nan 0.000 0.515 39 W N 0.135 121.424 121.300 -0.019 0.000 2.998 39 W HA 0.617 5.464 4.660 0.312 0.000 0.335 39 W C -0.904 175.604 176.519 -0.019 0.000 1.110 39 W CA -0.748 56.580 57.345 -0.028 0.000 1.230 39 W CB 1.969 31.403 29.460 -0.043 0.000 1.405 39 W HN -0.315 nan 8.180 nan 0.000 0.493 40 V N 4.522 124.576 119.914 0.233 0.000 2.628 40 V HA 0.464 4.777 4.120 0.322 0.000 0.306 40 V C -0.196 175.981 176.094 0.140 0.000 1.045 40 V CA -1.169 61.215 62.300 0.140 0.000 0.905 40 V CB 1.846 33.707 31.823 0.063 0.000 0.997 40 V HN 0.601 nan 8.190 nan 0.000 0.436 41 M N 4.246 123.904 119.600 0.096 0.000 2.180 41 M HA 0.607 5.280 4.480 0.322 0.000 0.350 41 M C -0.399 175.915 176.300 0.023 0.000 1.125 41 M CA 0.409 55.752 55.300 0.072 0.000 1.031 41 M CB 1.374 34.015 32.600 0.068 0.000 1.623 41 M HN 0.831 nan 8.290 nan 0.000 0.451 42 T N 2.767 117.310 114.554 -0.019 0.000 2.618 42 T HA 0.824 5.367 4.350 0.322 0.000 0.286 42 T C -1.410 173.192 174.700 -0.164 0.000 1.027 42 T CA -0.434 61.613 62.100 -0.089 0.000 1.063 42 T CB 1.437 70.230 68.868 -0.125 0.000 1.440 42 T HN 0.812 nan 8.240 nan 0.000 0.505 43 A N 0.465 123.125 122.820 -0.266 0.000 2.310 43 A HA 0.719 5.232 4.320 0.322 0.000 0.299 43 A C 1.483 178.761 177.584 -0.511 0.000 1.147 43 A CA 0.231 52.032 52.037 -0.394 0.000 0.818 43 A CB 0.294 18.984 19.000 -0.517 0.000 1.096 43 A HN 1.152 nan 8.150 nan 0.000 0.495 44 A N 1.241 123.664 122.820 -0.661 0.000 1.908 44 A HA -0.201 4.312 4.320 0.322 0.000 0.218 44 A C 1.845 179.005 177.584 -0.708 0.000 1.181 44 A CA 1.946 53.496 52.037 -0.812 0.000 0.627 44 A CB -1.141 16.992 19.000 -1.445 0.000 0.818 44 A HN 1.129 nan 8.150 nan 0.000 0.445 45 H N -1.667 116.965 119.070 -0.730 0.000 2.489 45 H HA -0.110 4.649 4.556 0.338 0.000 0.293 45 H C 1.836 177.136 175.328 -0.046 0.000 1.066 45 H CA 1.432 57.400 56.048 -0.133 0.000 1.305 45 H CB -0.707 29.096 29.762 0.069 0.000 1.386 45 H HN 0.428 nan 8.280 nan 0.000 0.551 46 c N 1.496 119.802 118.600 -0.491 0.000 2.432 46 c HA -0.016 4.747 4.570 0.322 0.000 0.282 46 c C 2.340 176.336 174.090 -0.157 0.000 1.388 46 c CA 0.848 56.998 56.329 -0.297 0.000 1.777 46 c CB -0.621 41.660 42.510 -0.382 0.000 1.882 46 c HN 0.684 nan 8.230 nan 0.000 0.520 47 V N -3.087 116.714 119.914 -0.187 0.000 3.006 47 V HA 0.293 4.606 4.120 0.322 0.000 0.357 47 V C 0.794 176.951 176.094 0.104 0.000 1.377 47 V CA 0.361 62.585 62.300 -0.126 0.000 1.198 47 V CB -0.551 31.069 31.823 -0.338 0.000 1.216 47 V HN 0.180 nan 8.190 nan 0.000 0.520 48 D N 1.690 122.185 120.400 0.159 0.000 2.144 48 D HA -0.016 4.817 4.640 0.322 0.000 0.200 48 D C 1.216 177.628 176.300 0.186 0.000 0.978 48 D CA 0.943 55.074 54.000 0.220 0.000 0.833 48 D CB 0.135 41.101 40.800 0.278 0.000 0.961 48 D HN 0.514 nan 8.370 nan 0.000 0.470 49 R N 1.593 122.205 120.500 0.187 0.000 2.543 49 R HA 0.101 4.634 4.340 0.322 0.000 0.277 49 R C 0.363 176.752 176.300 0.150 0.000 1.074 49 R CA -0.041 56.132 56.100 0.122 0.000 1.076 49 R CB 0.632 30.955 30.300 0.038 0.000 0.993 49 R HN 0.057 nan 8.270 nan 0.000 0.459 50 E N 4.338 124.580 120.200 0.070 0.000 2.515 50 E HA 0.031 4.574 4.350 0.322 0.000 0.315 50 E C 0.009 176.588 176.600 -0.036 0.000 1.523 50 E CA 0.216 56.653 56.400 0.062 0.000 1.704 50 E CB -0.228 29.499 29.700 0.045 0.000 1.395 50 E HN 0.344 nan 8.360 nan 0.000 0.490 51 L N -0.069 121.048 121.223 -0.177 0.000 2.416 51 L HA 0.339 4.872 4.340 0.322 0.000 0.263 51 L C 0.787 177.390 176.870 -0.445 0.000 1.065 51 L CA -0.884 53.709 54.840 -0.412 0.000 0.798 51 L CB 0.813 42.418 42.059 -0.757 0.000 1.267 51 L HN -0.084 nan 8.230 nan 0.000 0.467 52 T N 1.054 115.416 114.554 -0.320 0.000 2.761 52 T HA 0.455 4.998 4.350 0.322 0.000 0.296 52 T C -0.654 173.996 174.700 -0.084 0.000 0.934 52 T CA 0.078 62.112 62.100 -0.109 0.000 1.091 52 T CB -0.143 68.709 68.868 -0.026 0.000 0.896 52 T HN 0.101 nan 8.240 nan 0.000 0.515 53 F N 2.648 122.755 119.950 0.261 0.000 2.538 53 F HA 0.683 5.402 4.527 0.320 0.000 0.325 53 F C 0.653 176.561 175.800 0.179 0.000 1.066 53 F CA -1.259 56.904 58.000 0.272 0.000 0.946 53 F CB 1.723 40.807 39.000 0.141 0.000 1.199 53 F HN 0.436 nan 8.300 nan 0.000 0.473 54 R N 0.173 120.827 120.500 0.256 0.000 2.808 54 R HA 0.913 5.446 4.340 0.322 0.000 0.272 54 R C -2.352 173.925 176.300 -0.039 0.000 0.995 54 R CA -0.942 55.108 56.100 -0.084 0.000 0.917 54 R CB 1.780 31.709 30.300 -0.618 0.000 1.217 54 R HN 0.438 nan 8.270 nan 0.000 0.471 55 V N 1.764 121.634 119.914 -0.074 0.000 2.581 55 V HA 0.462 4.775 4.120 0.322 0.000 0.303 55 V C -0.689 175.350 176.094 -0.091 0.000 1.041 55 V CA -0.749 61.519 62.300 -0.052 0.000 0.907 55 V CB 2.096 33.898 31.823 -0.034 0.000 0.994 55 V HN 0.581 nan 8.190 nan 0.000 0.442 56 V N 5.359 125.219 119.914 -0.091 0.000 2.409 56 V HA 0.531 4.844 4.120 0.322 0.000 0.291 56 V C -0.117 175.913 176.094 -0.106 0.000 1.020 56 V CA -0.626 61.567 62.300 -0.179 0.000 0.848 56 V CB 1.656 33.351 31.823 -0.213 0.000 0.990 56 V HN 0.724 nan 8.190 nan 0.000 0.430 57 V N 1.631 121.469 119.914 -0.128 0.000 2.834 57 V HA 0.991 5.304 4.120 0.322 0.000 0.313 57 V C 0.996 177.065 176.094 -0.042 0.000 1.060 57 V CA 0.115 62.401 62.300 -0.024 0.000 0.989 57 V CB 1.114 32.935 31.823 -0.004 0.000 1.041 57 V HN 1.573 nan 8.190 nan 0.000 0.459 58 G N 1.224 110.062 108.800 0.063 0.000 2.198 58 G HA2 -0.242 3.911 3.960 0.322 0.000 0.260 58 G HA3 -0.242 3.911 3.960 0.322 0.000 0.260 58 G C -0.074 174.844 174.900 0.030 0.000 1.025 58 G CA 0.653 45.790 45.100 0.062 0.000 0.769 58 G HN 1.416 nan 8.290 nan 0.000 0.507 59 E N -1.062 119.213 120.200 0.126 0.000 2.231 59 E HA 0.696 5.239 4.350 0.322 0.000 0.277 59 E C 0.699 177.577 176.600 0.464 0.000 0.999 59 E CA -0.730 55.767 56.400 0.161 0.000 0.827 59 E CB 0.974 30.673 29.700 -0.001 0.000 1.101 59 E HN 0.388 nan 8.360 nan 0.000 0.393 60 H N 2.445 121.691 119.070 0.293 0.000 2.089 60 H HA 0.348 5.097 4.556 0.323 0.000 0.206 60 H C -0.606 174.983 175.328 0.435 0.000 0.872 60 H CA -0.019 56.248 56.048 0.364 0.000 0.979 60 H CB 0.505 30.362 29.762 0.157 0.000 1.266 60 H HN 0.388 nan 8.280 nan 0.000 0.389 61 N N 1.293 120.109 118.700 0.194 0.000 2.446 61 N HA 0.125 5.058 4.740 0.322 0.000 0.265 61 N C 0.435 175.947 175.510 0.004 0.000 0.975 61 N CA -0.111 52.993 53.050 0.091 0.000 0.928 61 N CB 1.357 39.897 38.487 0.089 0.000 1.160 61 N HN 0.385 nan 8.380 nan 0.000 0.495 62 L N 2.910 124.071 121.223 -0.104 0.000 2.362 62 L HA -0.027 4.506 4.340 0.322 0.000 0.219 62 L C 0.600 177.422 176.870 -0.079 0.000 1.134 62 L CA 0.947 55.658 54.840 -0.214 0.000 0.807 62 L CB -0.065 41.786 42.059 -0.346 0.000 0.927 62 L HN 0.493 nan 8.230 nan 0.000 0.447 63 N N -1.472 117.211 118.700 -0.029 0.000 2.184 63 N HA 0.120 5.053 4.740 0.322 0.000 0.206 63 N C -0.370 175.147 175.510 0.012 0.000 1.151 63 N CA -0.009 53.038 53.050 -0.005 0.000 0.878 63 N CB 0.699 39.187 38.487 0.002 0.000 1.014 63 N HN 0.253 nan 8.380 nan 0.000 0.512 64 Q N -0.060 119.754 119.800 0.023 0.000 2.379 64 Q HA 0.283 4.816 4.340 0.322 0.000 0.278 64 Q C -1.434 174.590 176.000 0.040 0.000 1.068 64 Q CA -0.954 54.868 55.803 0.032 0.000 0.816 64 Q CB 1.793 30.555 28.738 0.041 0.000 1.387 64 Q HN 0.026 nan 8.270 nan 0.000 0.413 65 N N 1.423 120.144 118.700 0.036 0.000 2.431 65 N HA -0.016 4.917 4.740 0.322 0.000 0.265 65 N C -0.309 175.215 175.510 0.022 0.000 1.184 65 N CA 0.639 53.712 53.050 0.039 0.000 0.943 65 N CB 0.662 39.168 38.487 0.032 0.000 1.080 65 N HN 0.535 nan 8.380 nan 0.000 0.477 66 D N 2.834 123.240 120.400 0.011 0.000 2.305 66 D HA 0.083 4.916 4.640 0.322 0.000 0.206 66 D C 0.988 177.235 176.300 -0.088 0.000 0.974 66 D CA 0.920 54.904 54.000 -0.027 0.000 0.871 66 D CB 0.097 40.882 40.800 -0.024 0.000 0.947 66 D HN 0.820 nan 8.370 nan 0.000 0.516 67 G N 1.098 109.858 108.800 -0.066 0.000 2.159 67 G HA2 -0.301 3.852 3.960 0.322 0.000 0.256 67 G HA3 -0.301 3.852 3.960 0.322 0.000 0.256 67 G C 1.053 175.878 174.900 -0.126 0.000 0.977 67 G CA 1.170 46.225 45.100 -0.075 0.000 0.652 67 G HN 0.431 nan 8.290 nan 0.000 0.531 68 T N -2.489 111.954 114.554 -0.185 0.000 3.058 68 T HA 0.464 5.007 4.350 0.322 0.000 0.278 68 T C 0.406 175.004 174.700 -0.171 0.000 0.974 68 T CA 0.580 62.539 62.100 -0.234 0.000 0.893 68 T CB 0.840 69.377 68.868 -0.552 0.000 1.138 68 T HN 0.318 nan 8.240 nan 0.000 0.529 69 E N 2.118 122.203 120.200 -0.192 0.000 2.383 69 E HA 0.436 4.979 4.350 0.322 0.000 0.264 69 E C -0.340 176.016 176.600 -0.406 0.000 1.050 69 E CA 0.114 56.299 56.400 -0.358 0.000 0.896 69 E CB 0.477 29.826 29.700 -0.586 0.000 0.982 69 E HN 0.477 nan 8.360 nan 0.000 0.424 70 Q N 1.673 121.195 119.800 -0.462 0.000 2.321 70 Q HA 0.366 4.899 4.340 0.322 0.000 0.270 70 Q C -1.302 174.423 176.000 -0.459 0.000 1.032 70 Q CA -0.587 55.019 55.803 -0.330 0.000 0.784 70 Q CB 1.446 30.101 28.738 -0.139 0.000 1.264 70 Q HN 0.511 nan 8.270 nan 0.000 0.448 71 Y N 0.893 121.128 120.300 -0.107 0.000 2.331 71 Y HA 0.559 5.299 4.550 0.317 0.000 0.338 71 Y C -0.239 175.566 175.900 -0.159 0.000 0.976 71 Y CA -0.914 57.081 58.100 -0.175 0.000 1.137 71 Y CB 1.604 39.928 38.460 -0.227 0.000 1.172 71 Y HN 0.338 nan 8.280 nan 0.000 0.478 72 V N 3.318 123.201 119.914 -0.051 0.000 2.686 72 V HA 0.780 5.093 4.120 0.322 0.000 0.306 72 V C -0.016 176.031 176.094 -0.078 0.000 1.065 72 V CA -0.561 61.704 62.300 -0.059 0.000 0.894 72 V CB 1.664 33.452 31.823 -0.058 0.000 1.004 72 V HN 0.890 nan 8.190 nan 0.000 0.424 73 G N 4.418 113.185 108.800 -0.055 0.000 2.527 73 G HA2 0.457 4.609 3.960 0.322 0.000 0.248 73 G HA3 0.457 4.609 3.960 0.322 0.000 0.248 73 G C -0.427 174.465 174.900 -0.013 0.000 1.231 73 G CA -0.344 44.743 45.100 -0.021 0.000 0.838 73 G HN 0.869 nan 8.290 nan 0.000 0.570 74 V N 1.675 121.613 119.914 0.039 0.000 2.427 74 V HA 0.091 4.404 4.120 0.322 0.000 0.268 74 V C 1.248 177.349 176.094 0.012 0.000 1.046 74 V CA 0.108 62.421 62.300 0.021 0.000 0.970 74 V CB 1.132 33.011 31.823 0.094 0.000 1.001 74 V HN 1.005 nan 8.190 nan 0.000 0.476 75 Q N 4.602 124.366 119.800 -0.060 0.000 2.297 75 Q HA 0.157 4.690 4.340 0.322 0.000 0.203 75 Q C 0.737 176.706 176.000 -0.052 0.000 0.931 75 Q CA 0.751 56.520 55.803 -0.057 0.000 0.885 75 Q CB 0.531 29.207 28.738 -0.103 0.000 0.991 75 Q HN 0.687 nan 8.270 nan 0.000 0.498 76 K N 0.243 120.589 120.400 -0.091 0.000 2.542 76 K HA 0.450 4.963 4.320 0.322 0.000 0.259 76 K C -1.787 174.800 176.600 -0.023 0.000 0.932 76 K CA -0.540 55.718 56.287 -0.049 0.000 0.820 76 K CB 1.668 34.128 32.500 -0.067 0.000 1.345 76 K HN 0.076 nan 8.250 nan 0.000 0.432 77 I N 3.638 124.232 120.570 0.040 0.000 2.436 77 I HA 0.321 4.684 4.170 0.322 0.000 0.289 77 I C -0.898 175.284 176.117 0.108 0.000 1.010 77 I CA -1.190 60.148 61.300 0.064 0.000 1.098 77 I CB 2.084 40.113 38.000 0.048 0.000 1.266 77 I HN 0.220 nan 8.210 nan 0.000 0.434 78 V N 7.181 127.190 119.914 0.157 0.000 2.304 78 V HA 0.309 4.622 4.120 0.322 0.000 0.278 78 V C 0.128 176.372 176.094 0.249 0.000 1.018 78 V CA -0.657 61.750 62.300 0.179 0.000 0.814 78 V CB 1.540 33.452 31.823 0.148 0.000 1.021 78 V HN 0.400 nan 8.190 nan 0.000 0.440 79 V N 3.759 123.791 119.914 0.197 0.000 2.686 79 V HA 0.270 4.583 4.120 0.322 0.000 0.295 79 V C 0.671 176.881 176.094 0.194 0.000 1.057 79 V CA -0.676 61.722 62.300 0.165 0.000 1.012 79 V CB 1.244 33.136 31.823 0.114 0.000 1.006 79 V HN 0.819 nan 8.190 nan 0.000 0.477 80 H N 6.940 125.945 119.070 -0.109 0.000 3.001 80 H HA 0.028 4.775 4.556 0.319 0.000 0.334 80 H C -1.599 173.600 175.328 -0.215 0.000 1.034 80 H CA -0.991 54.778 56.048 -0.464 0.000 1.420 80 H CB 1.665 30.983 29.762 -0.740 0.000 1.405 80 H HN 0.382 nan 8.280 nan 0.000 0.593 81 P HA -0.115 nan 4.420 nan 0.000 0.226 81 P C 0.318 177.529 177.300 -0.149 0.000 1.153 81 P CA 1.128 64.053 63.100 -0.292 0.000 0.777 81 P CB 0.043 31.461 31.700 -0.469 0.000 0.794 82 Y N -2.646 117.720 120.300 0.111 0.000 2.457 82 Y HA 0.151 4.895 4.550 0.323 0.000 0.263 82 Y C 1.354 177.191 175.900 -0.105 0.000 1.164 82 Y CA -1.718 56.222 58.100 -0.266 0.000 1.274 82 Y CB -1.109 36.775 38.460 -0.960 0.000 1.097 82 Y HN 0.051 nan 8.280 nan 0.000 0.523 83 W N 3.206 124.523 121.300 0.028 0.000 2.193 83 W HA 0.098 4.963 4.660 0.341 0.000 0.338 83 W C -0.524 176.038 176.519 0.071 0.000 1.310 83 W CA 0.343 57.737 57.345 0.082 0.000 1.243 83 W CB 0.634 30.128 29.460 0.056 0.000 1.165 83 W HN 0.061 nan 8.180 nan 0.000 0.566 84 N N 3.738 121.920 118.700 -0.863 0.000 2.480 84 N HA 0.050 4.983 4.740 0.322 0.000 0.289 84 N C 0.449 175.127 175.510 -1.387 0.000 1.073 84 N CA -0.204 52.337 53.050 -0.848 0.000 0.885 84 N CB 1.686 39.936 38.487 -0.395 0.000 1.421 84 N HN 0.458 nan 8.380 nan 0.000 0.503 85 T N 0.983 114.894 114.554 -1.072 0.000 2.849 85 T HA -0.080 4.463 4.350 0.322 0.000 0.270 85 T C 0.268 174.746 174.700 -0.370 0.000 1.066 85 T CA 1.421 63.156 62.100 -0.609 0.000 1.130 85 T CB -0.055 68.780 68.868 -0.056 0.000 0.864 85 T HN 0.495 nan 8.240 nan 0.000 0.481 86 D N 0.807 121.013 120.400 -0.324 0.000 2.325 86 D HA 0.119 4.952 4.640 0.322 0.000 0.225 86 D C 0.100 176.268 176.300 -0.221 0.000 1.096 86 D CA 0.242 54.118 54.000 -0.206 0.000 0.844 86 D CB 0.259 40.976 40.800 -0.139 0.000 0.925 86 D HN 0.367 nan 8.370 nan 0.000 0.513 87 D N 0.700 120.907 120.400 -0.321 0.000 2.846 87 D HA -0.020 4.813 4.640 0.322 0.000 0.279 87 D C 0.942 177.084 176.300 -0.262 0.000 1.222 87 D CA -0.369 53.485 54.000 -0.244 0.000 0.769 87 D CB 0.450 41.138 40.800 -0.186 0.000 1.299 87 D HN -0.228 nan 8.370 nan 0.000 0.537 88 V N 1.729 121.507 119.914 -0.227 0.000 2.594 88 V HA -0.100 4.213 4.120 0.322 0.000 0.253 88 V C 2.063 178.100 176.094 -0.095 0.000 1.069 88 V CA 2.403 64.674 62.300 -0.049 0.000 1.082 88 V CB -0.248 31.555 31.823 -0.035 0.000 0.680 88 V HN 0.480 nan 8.190 nan 0.000 0.469 89 A N -0.310 122.378 122.820 -0.219 0.000 2.067 89 A HA 0.065 4.578 4.320 0.322 0.000 0.219 89 A C 2.320 179.881 177.584 -0.039 0.000 1.158 89 A CA 1.625 53.555 52.037 -0.178 0.000 0.661 89 A CB -0.658 18.246 19.000 -0.160 0.000 0.801 89 A HN 0.825 nan 8.150 nan 0.000 0.452 90 A N -1.422 121.390 122.820 -0.014 0.000 2.119 90 A HA 0.425 4.938 4.320 0.322 0.000 0.217 90 A C 1.675 179.262 177.584 0.005 0.000 1.153 90 A CA 1.570 53.627 52.037 0.033 0.000 0.692 90 A CB -0.890 18.161 19.000 0.085 0.000 0.799 90 A HN 2.053 nan 8.150 nan 0.000 0.458 91 G N -2.429 106.410 108.800 0.064 0.000 2.512 91 G HA2 -0.059 4.094 3.960 0.322 0.000 0.210 91 G HA3 -0.059 4.094 3.960 0.322 0.000 0.210 91 G C 0.160 175.141 174.900 0.136 0.000 1.295 91 G CA -0.020 45.076 45.100 -0.006 0.000 0.934 91 G HN 1.096 nan 8.290 nan 0.000 0.554 92 Y N -1.194 119.146 120.300 0.067 0.000 4.490 92 Y HA -0.146 4.595 4.550 0.319 0.000 0.233 92 Y C 0.872 176.673 175.900 -0.165 0.000 1.101 92 Y CA 1.047 59.033 58.100 -0.190 0.000 2.010 92 Y CB -1.762 36.639 38.460 -0.098 0.000 1.622 92 Y HN 0.764 nan 8.280 nan 0.000 0.675 93 D N 1.652 121.998 120.400 -0.089 0.000 2.558 93 D HA 0.475 5.308 4.640 0.322 0.000 0.221 93 D C -0.091 175.936 176.300 -0.454 0.000 1.143 93 D CA 0.355 54.106 54.000 -0.414 0.000 1.010 93 D CB -0.358 40.337 40.800 -0.176 0.000 1.068 93 D HN 0.456 nan 8.370 nan 0.000 0.511 94 I N 0.812 121.076 120.570 -0.510 0.000 2.775 94 I HA 0.651 5.014 4.170 0.322 0.000 0.295 94 I C -1.903 174.067 176.117 -0.244 0.000 1.287 94 I CA -0.557 60.511 61.300 -0.386 0.000 1.029 94 I CB 1.747 39.437 38.000 -0.517 0.000 1.282 94 I HN 0.234 nan 8.210 nan 0.000 0.426 95 A N 7.105 129.897 122.820 -0.046 0.000 2.594 95 A HA 0.811 5.324 4.320 0.322 0.000 0.295 95 A C -2.131 175.559 177.584 0.177 0.000 1.071 95 A CA -0.546 51.562 52.037 0.119 0.000 0.685 95 A CB 1.733 20.705 19.000 -0.046 0.000 1.285 95 A HN 0.606 nan 8.150 nan 0.000 0.405 96 L N 1.330 122.695 121.223 0.236 0.000 2.346 96 L HA 0.619 5.152 4.340 0.322 0.000 0.276 96 L C -1.030 176.005 176.870 0.275 0.000 1.006 96 L CA -0.587 54.392 54.840 0.230 0.000 0.817 96 L CB 1.744 43.873 42.059 0.118 0.000 1.272 96 L HN 0.607 nan 8.230 nan 0.000 0.421 97 L N 3.212 124.580 121.223 0.240 0.000 2.325 97 L HA 0.553 5.086 4.340 0.322 0.000 0.281 97 L C -0.144 176.628 176.870 -0.164 0.000 1.004 97 L CA -0.505 54.364 54.840 0.049 0.000 0.823 97 L CB 1.713 43.754 42.059 -0.030 0.000 1.236 97 L HN 0.568 nan 8.230 nan 0.000 0.415 98 R N 3.660 123.830 120.500 -0.550 0.000 2.265 98 R HA 0.539 5.072 4.340 0.322 0.000 0.314 98 R C -0.731 175.257 176.300 -0.519 0.000 1.053 98 R CA -0.484 54.961 56.100 -1.092 0.000 0.931 98 R CB 0.708 30.195 30.300 -1.354 0.000 1.024 98 R HN 0.601 nan 8.270 nan 0.000 0.457 99 L N 3.704 124.669 121.223 -0.432 0.000 2.418 99 L HA 0.276 4.809 4.340 0.322 0.000 0.265 99 L C 1.432 178.182 176.870 -0.199 0.000 1.143 99 L CA -0.358 54.344 54.840 -0.231 0.000 0.809 99 L CB 1.276 43.238 42.059 -0.162 0.000 1.124 99 L HN 0.830 nan 8.230 nan 0.000 0.456 100 A N 1.712 124.459 122.820 -0.122 0.000 2.014 100 A HA -0.032 4.481 4.320 0.322 0.000 0.218 100 A C 0.754 178.290 177.584 -0.079 0.000 1.163 100 A CA 1.092 53.074 52.037 -0.091 0.000 0.652 100 A CB -0.076 18.894 19.000 -0.050 0.000 0.808 100 A HN 0.783 nan 8.150 nan 0.000 0.449 101 Q N -1.275 118.480 119.800 -0.075 0.000 2.433 101 Q HA 0.574 5.107 4.340 0.322 0.000 0.279 101 Q C -0.934 175.029 176.000 -0.062 0.000 1.105 101 Q CA -0.333 55.437 55.803 -0.056 0.000 0.815 101 Q CB 2.035 30.752 28.738 -0.035 0.000 1.403 101 Q HN 0.139 nan 8.270 nan 0.000 0.435 102 S N 0.802 116.476 115.700 -0.042 0.000 2.439 102 S HA 0.377 5.040 4.470 0.322 0.000 0.282 102 S C -0.041 174.549 174.600 -0.017 0.000 1.170 102 S CA -0.745 57.438 58.200 -0.028 0.000 1.054 102 S CB 0.215 63.408 63.200 -0.012 0.000 0.956 102 S HN 0.465 nan 8.310 nan 0.000 0.490 103 V N 2.707 122.613 119.914 -0.014 0.000 3.096 103 V HA 0.414 4.727 4.120 0.322 0.000 0.306 103 V C 0.369 176.464 176.094 0.003 0.000 1.088 103 V CA -0.375 61.920 62.300 -0.009 0.000 1.129 103 V CB 0.343 32.160 31.823 -0.009 0.000 1.014 103 V HN 0.670 nan 8.190 nan 0.000 0.486 104 T N 5.636 120.192 114.554 0.004 0.000 2.806 104 T HA 0.559 5.102 4.350 0.322 0.000 0.290 104 T C -0.024 174.688 174.700 0.019 0.000 0.966 104 T CA -0.265 61.841 62.100 0.011 0.000 1.060 104 T CB 0.645 69.519 68.868 0.010 0.000 0.927 104 T HN 0.608 nan 8.240 nan 0.000 0.485 105 L N 4.307 125.541 121.223 0.018 0.000 2.375 105 L HA 0.584 5.117 4.340 0.322 0.000 0.271 105 L C 0.492 177.370 176.870 0.014 0.000 1.107 105 L CA -0.693 54.159 54.840 0.020 0.000 0.806 105 L CB 0.561 42.629 42.059 0.015 0.000 1.146 105 L HN 0.812 nan 8.230 nan 0.000 0.447 106 N N -1.617 117.088 118.700 0.008 0.000 3.441 106 N HA 0.055 4.988 4.740 0.322 0.000 0.313 106 N C 0.111 175.564 175.510 -0.094 0.000 1.526 106 N CA -0.198 52.840 53.050 -0.019 0.000 0.871 106 N CB 0.366 38.875 38.487 0.036 0.000 1.779 106 N HN 0.338 nan 8.380 nan 0.000 0.529 107 S N -2.007 113.550 115.700 -0.238 0.000 2.507 107 S HA -0.060 4.603 4.470 0.322 0.000 0.235 107 S C 0.387 174.671 174.600 -0.527 0.000 0.988 107 S CA 0.684 58.633 58.200 -0.419 0.000 0.944 107 S CB -0.772 62.093 63.200 -0.558 0.000 0.762 107 S HN 0.543 nan 8.310 nan 0.000 0.526 108 Y N 0.655 120.939 120.300 -0.026 0.000 2.449 108 Y HA 0.514 5.254 4.550 0.317 0.000 0.254 108 Y C 0.234 176.142 175.900 0.012 0.000 1.140 108 Y CA -0.569 57.523 58.100 -0.013 0.000 1.272 108 Y CB 0.663 39.117 38.460 -0.011 0.000 1.114 108 Y HN 0.115 nan 8.280 nan 0.000 0.525 109 V N 1.861 121.837 119.914 0.104 0.000 2.462 109 V HA 0.415 4.728 4.120 0.322 0.000 0.288 109 V C -0.698 175.425 176.094 0.048 0.000 1.020 109 V CA -0.738 61.613 62.300 0.084 0.000 0.857 109 V CB 1.314 33.182 31.823 0.074 0.000 1.013 109 V HN -0.013 nan 8.190 nan 0.000 0.431 110 Q N 2.976 122.809 119.800 0.055 0.000 2.501 110 Q HA 0.632 5.165 4.340 0.322 0.000 0.288 110 Q C -0.957 175.084 176.000 0.068 0.000 1.051 110 Q CA -0.797 55.032 55.803 0.045 0.000 0.788 110 Q CB 3.261 32.015 28.738 0.027 0.000 1.469 110 Q HN 0.589 nan 8.270 nan 0.000 0.416 111 L N 0.565 121.825 121.223 0.062 0.000 2.417 111 L HA 0.445 4.978 4.340 0.322 0.000 0.268 111 L C 1.022 177.946 176.870 0.090 0.000 1.158 111 L CA -0.494 54.391 54.840 0.074 0.000 0.819 111 L CB 0.366 42.462 42.059 0.061 0.000 1.112 111 L HN 0.647 nan 8.230 nan 0.000 0.458 112 G N 1.796 110.659 108.800 0.104 0.000 2.432 112 G HA2 0.408 4.561 3.960 0.322 0.000 0.257 112 G HA3 0.408 4.561 3.960 0.322 0.000 0.257 112 G C -0.373 174.586 174.900 0.098 0.000 1.238 112 G CA -0.398 44.778 45.100 0.127 0.000 0.838 112 G HN 0.324 nan 8.290 nan 0.000 0.547 113 V N 3.338 123.321 119.914 0.114 0.000 2.465 113 V HA 0.303 4.616 4.120 0.322 0.000 0.279 113 V C 0.538 176.663 176.094 0.051 0.000 1.045 113 V CA -0.380 61.968 62.300 0.079 0.000 0.938 113 V CB 0.992 32.871 31.823 0.093 0.000 0.986 113 V HN 0.493 nan 8.190 nan 0.000 0.467 114 L N 6.526 127.756 121.223 0.011 0.000 2.375 114 L HA 0.552 5.085 4.340 0.322 0.000 0.268 114 L C -2.127 174.693 176.870 -0.084 0.000 1.058 114 L CA -1.874 52.943 54.840 -0.038 0.000 0.803 114 L CB 1.400 43.445 42.059 -0.023 0.000 1.212 114 L HN 0.429 nan 8.230 nan 0.000 0.451 115 P HA 0.229 nan 4.420 nan 0.000 0.274 115 P C -0.974 176.266 177.300 -0.100 0.000 1.246 115 P CA -0.703 62.264 63.100 -0.222 0.000 0.795 115 P CB 0.458 31.856 31.700 -0.502 0.000 1.006 116 R N 0.481 120.948 120.500 -0.054 0.000 2.623 116 R HA 0.392 4.925 4.340 0.322 0.000 0.271 116 R C 0.402 176.686 176.300 -0.027 0.000 1.043 116 R CA -0.027 56.057 56.100 -0.026 0.000 1.083 116 R CB -0.696 29.599 30.300 -0.007 0.000 0.974 116 R HN 0.549 nan 8.270 nan 0.000 0.436 117 A N 1.830 124.639 122.820 -0.018 0.000 2.567 117 A HA 0.362 4.875 4.320 0.322 0.000 0.240 117 A C 1.466 179.038 177.584 -0.019 0.000 1.053 117 A CA 0.762 52.789 52.037 -0.017 0.000 0.755 117 A CB -0.734 18.260 19.000 -0.009 0.000 0.978 117 A HN 0.966 nan 8.150 nan 0.000 0.507 118 G N 2.104 110.887 108.800 -0.028 0.000 2.179 118 G HA2 -0.229 3.924 3.960 0.322 0.000 0.260 118 G HA3 -0.229 3.924 3.960 0.322 0.000 0.260 118 G C 0.500 175.393 174.900 -0.013 0.000 0.977 118 G CA 0.558 45.640 45.100 -0.030 0.000 0.641 118 G HN 1.256 nan 8.290 nan 0.000 0.533 119 T N 2.148 116.704 114.554 0.004 0.000 2.902 119 T HA 0.465 5.008 4.350 0.322 0.000 0.301 119 T C 0.392 175.128 174.700 0.059 0.000 1.012 119 T CA 0.452 62.575 62.100 0.039 0.000 1.151 119 T CB 0.962 69.875 68.868 0.074 0.000 0.946 119 T HN 0.255 nan 8.240 nan 0.000 0.542 120 I N 4.190 124.787 120.570 0.045 0.000 2.466 120 I HA 0.334 4.697 4.170 0.322 0.000 0.289 120 I C 0.128 176.256 176.117 0.020 0.000 1.026 120 I CA -0.783 60.537 61.300 0.033 0.000 1.078 120 I CB 1.530 39.533 38.000 0.005 0.000 1.249 120 I HN 0.501 nan 8.210 nan 0.000 0.429 121 L N 4.602 125.823 121.223 -0.003 0.000 2.397 121 L HA 0.435 4.968 4.340 0.322 0.000 0.271 121 L C 1.008 177.851 176.870 -0.046 0.000 1.148 121 L CA -0.378 54.426 54.840 -0.058 0.000 0.825 121 L CB 0.952 42.920 42.059 -0.151 0.000 1.117 121 L HN 0.707 nan 8.230 nan 0.000 0.456 122 A N 2.764 125.555 122.820 -0.048 0.000 2.425 122 A HA 0.065 4.578 4.320 0.322 0.000 0.242 122 A C 0.201 177.755 177.584 -0.050 0.000 1.077 122 A CA -0.312 51.702 52.037 -0.039 0.000 0.781 122 A CB -0.051 18.928 19.000 -0.035 0.000 1.020 122 A HN 0.812 nan 8.150 nan 0.000 0.494 123 N N 0.775 119.450 118.700 -0.041 0.000 2.294 123 N HA -0.086 4.847 4.740 0.322 0.000 0.248 123 N C 0.574 176.048 175.510 -0.061 0.000 1.242 123 N CA 1.582 54.602 53.050 -0.050 0.000 0.848 123 N CB -0.047 38.412 38.487 -0.048 0.000 1.084 123 N HN 0.772 nan 8.380 nan 0.000 0.457 124 N N 0.156 118.812 118.700 -0.072 0.000 2.776 124 N HA -0.214 4.719 4.740 0.322 0.000 0.250 124 N C -1.369 174.073 175.510 -0.112 0.000 1.112 124 N CA 0.956 53.954 53.050 -0.087 0.000 0.733 124 N CB -1.321 37.127 38.487 -0.066 0.000 1.097 124 N HN 0.439 nan 8.380 nan 0.000 0.558 125 S N 1.269 116.896 115.700 -0.122 0.000 2.531 125 S HA 0.281 4.944 4.470 0.322 0.000 0.279 125 S C -2.205 172.280 174.600 -0.192 0.000 1.305 125 S CA -0.668 57.449 58.200 -0.139 0.000 1.058 125 S CB 1.073 64.183 63.200 -0.150 0.000 0.899 125 S HN 0.193 nan 8.310 nan 0.000 0.493 126 P HA 0.324 nan 4.420 nan 0.000 0.276 126 P C -0.891 176.294 177.300 -0.191 0.000 1.235 126 P CA -0.245 62.671 63.100 -0.307 0.000 0.772 126 P CB 0.246 31.865 31.700 -0.136 0.000 0.871 127 c N 3.037 121.457 118.600 -0.299 0.000 3.241 127 c HA 0.556 5.319 4.570 0.322 0.000 0.312 127 c C -0.902 173.128 174.090 -0.100 0.000 1.350 127 c CA -0.435 55.850 56.329 -0.074 0.000 1.415 127 c CB 1.468 43.884 42.510 -0.156 0.000 1.770 127 c HN 0.507 nan 8.230 nan 0.000 0.466 128 Y N 0.723 121.094 120.300 0.118 0.000 2.409 128 Y HA 0.669 5.410 4.550 0.319 0.000 0.343 128 Y C 0.090 175.912 175.900 -0.131 0.000 0.973 128 Y CA -0.528 57.593 58.100 0.035 0.000 1.064 128 Y CB 1.333 39.744 38.460 -0.081 0.000 1.207 128 Y HN 0.631 nan 8.280 nan 0.000 0.452 129 I N 3.371 123.982 120.570 0.069 0.000 2.428 129 I HA 0.522 4.885 4.170 0.322 0.000 0.296 129 I C -0.467 175.594 176.117 -0.094 0.000 0.985 129 I CA -0.167 61.134 61.300 0.002 0.000 1.260 129 I CB 0.993 39.084 38.000 0.153 0.000 1.389 129 I HN 0.788 nan 8.210 nan 0.000 0.484 130 T N 2.739 117.186 114.554 -0.179 0.000 2.907 130 T HA 0.935 5.478 4.350 0.322 0.000 0.292 130 T C -0.354 174.231 174.700 -0.191 0.000 1.043 130 T CA -0.594 61.337 62.100 -0.282 0.000 1.003 130 T CB 1.888 70.448 68.868 -0.513 0.000 1.084 130 T HN 1.058 nan 8.240 nan 0.000 0.483 131 G N -0.164 108.465 108.800 -0.285 0.000 2.325 131 G HA2 0.359 4.512 3.960 0.322 0.000 0.297 131 G HA3 0.359 4.512 3.960 0.322 0.000 0.297 131 G C -1.109 173.612 174.900 -0.298 0.000 1.448 131 G CA -0.886 44.081 45.100 -0.221 0.000 0.838 131 G HN 0.685 nan 8.290 nan 0.000 0.579 132 W N 1.129 122.388 121.300 -0.067 0.000 3.223 132 W HA 0.366 5.099 4.660 0.122 0.000 0.389 132 W C 1.203 177.650 176.519 -0.120 0.000 1.118 132 W CA -0.129 57.099 57.345 -0.195 0.000 1.902 132 W CB 0.756 29.916 29.460 -0.500 0.000 1.094 132 W HN 0.833 nan 8.180 nan 0.000 0.666 133 G N 1.126 110.036 108.800 0.183 0.000 2.712 133 G HA2 0.245 4.398 3.960 0.322 0.000 0.258 133 G HA3 0.245 4.398 3.960 0.322 0.000 0.258 133 G C 0.163 175.138 174.900 0.125 0.000 1.241 133 G CA -0.651 44.559 45.100 0.184 0.000 0.923 133 G HN -0.031 nan 8.290 nan 0.000 0.548 134 L N -0.229 121.068 121.223 0.122 0.000 2.543 134 L HA 0.043 4.576 4.340 0.322 0.000 0.285 134 L C 2.017 178.932 176.870 0.074 0.000 1.236 134 L CA 0.466 55.362 54.840 0.094 0.000 0.871 134 L CB 0.392 42.504 42.059 0.090 0.000 1.121 134 L HN 0.780 nan 8.230 nan 0.000 0.501 135 T N -1.205 113.386 114.554 0.062 0.000 3.081 135 T HA 0.171 4.713 4.350 0.322 0.000 0.250 135 T C 0.718 175.447 174.700 0.048 0.000 1.100 135 T CA -0.074 62.057 62.100 0.051 0.000 1.038 135 T CB 0.178 69.073 68.868 0.044 0.000 0.962 135 T HN 0.461 nan 8.240 nan 0.000 0.516 136 R N 0.693 121.223 120.500 0.050 0.000 2.707 136 R HA 0.405 4.938 4.340 0.322 0.000 0.272 136 R C -0.992 175.336 176.300 0.048 0.000 1.011 136 R CA -0.536 55.590 56.100 0.044 0.000 0.893 136 R CB 1.292 31.615 30.300 0.038 0.000 1.233 136 R HN 0.120 nan 8.270 nan 0.000 0.464 137 T N 3.201 117.781 114.554 0.043 0.000 2.905 137 T HA -0.009 4.534 4.350 0.322 0.000 0.299 137 T C 0.677 175.402 174.700 0.043 0.000 1.024 137 T CA 0.418 62.545 62.100 0.045 0.000 1.151 137 T CB -0.103 68.787 68.868 0.036 0.000 0.987 137 T HN 0.476 nan 8.240 nan 0.000 0.535 138 N N 0.960 119.690 118.700 0.049 0.000 2.725 138 N HA -0.147 4.786 4.740 0.322 0.000 0.249 138 N C 0.569 176.107 175.510 0.047 0.000 1.103 138 N CA 1.077 54.155 53.050 0.047 0.000 0.707 138 N CB -1.141 37.368 38.487 0.037 0.000 1.043 138 N HN 0.839 nan 8.380 nan 0.000 0.553 139 G N -0.305 108.527 108.800 0.052 0.000 2.945 139 G HA2 0.543 4.696 3.960 0.322 0.000 0.156 139 G HA3 0.543 4.696 3.960 0.322 0.000 0.156 139 G C -0.019 174.916 174.900 0.059 0.000 1.375 139 G CA -0.077 45.053 45.100 0.051 0.000 1.039 139 G HN 0.317 nan 8.290 nan 0.000 0.586 140 Q N -0.997 118.839 119.800 0.060 0.000 2.433 140 Q HA 0.636 5.169 4.340 0.322 0.000 0.279 140 Q C -0.810 175.236 176.000 0.076 0.000 1.105 140 Q CA -0.913 54.930 55.803 0.067 0.000 0.815 140 Q CB 1.949 30.720 28.738 0.055 0.000 1.403 140 Q HN 0.358 nan 8.270 nan 0.000 0.435 141 L N 1.329 122.604 121.223 0.088 0.000 2.483 141 L HA 0.304 4.837 4.340 0.322 0.000 0.275 141 L C 0.464 177.382 176.870 0.080 0.000 1.220 141 L CA -0.260 54.637 54.840 0.095 0.000 0.833 141 L CB 0.244 42.359 42.059 0.093 0.000 1.102 141 L HN 0.848 nan 8.230 nan 0.000 0.490 142 A N 2.134 125.011 122.820 0.096 0.000 2.386 142 A HA 0.177 4.690 4.320 0.322 0.000 0.248 142 A C 0.780 178.443 177.584 0.132 0.000 1.082 142 A CA -0.211 51.882 52.037 0.094 0.000 0.789 142 A CB 0.591 19.634 19.000 0.071 0.000 1.025 142 A HN 0.897 nan 8.150 nan 0.000 0.490 143 Q N -0.250 119.608 119.800 0.097 0.000 2.123 143 Q HA -0.000 4.533 4.340 0.322 0.000 0.196 143 Q C 0.549 176.645 176.000 0.161 0.000 0.958 143 Q CA 1.459 57.317 55.803 0.092 0.000 0.841 143 Q CB -0.071 28.696 28.738 0.048 0.000 0.915 143 Q HN 0.935 nan 8.270 nan 0.000 0.455 144 T N -1.310 113.293 114.554 0.081 0.000 2.895 144 T HA 0.446 4.989 4.350 0.322 0.000 0.283 144 T C -0.193 174.362 174.700 -0.242 0.000 1.014 144 T CA -0.924 61.126 62.100 -0.083 0.000 1.037 144 T CB 1.579 70.328 68.868 -0.198 0.000 1.006 144 T HN 0.010 nan 8.240 nan 0.000 0.468 145 L N 2.712 123.598 121.223 -0.562 0.000 2.578 145 L HA 0.195 4.728 4.340 0.322 0.000 0.279 145 L C 0.091 176.715 176.870 -0.411 0.000 1.227 145 L CA 0.837 55.138 54.840 -0.898 0.000 0.900 145 L CB -0.041 41.569 42.059 -0.748 0.000 1.144 145 L HN 0.643 nan 8.230 nan 0.000 0.496 146 Q N 4.540 124.120 119.800 -0.368 0.000 2.297 146 Q HA 0.449 4.982 4.340 0.322 0.000 0.268 146 Q C -1.073 174.842 176.000 -0.141 0.000 1.045 146 Q CA -0.598 55.109 55.803 -0.159 0.000 0.861 146 Q CB 2.019 30.700 28.738 -0.095 0.000 1.344 146 Q HN 0.757 nan 8.270 nan 0.000 0.452 147 Q N -0.802 118.977 119.800 -0.036 0.000 2.397 147 Q HA 0.876 5.409 4.340 0.322 0.000 0.275 147 Q C -1.717 174.372 176.000 0.148 0.000 1.090 147 Q CA -1.099 54.702 55.803 -0.002 0.000 0.809 147 Q CB 2.298 31.025 28.738 -0.018 0.000 1.362 147 Q HN 0.539 nan 8.270 nan 0.000 0.431 148 A N 1.831 124.796 122.820 0.242 0.000 2.486 148 A HA 0.505 5.018 4.320 0.322 0.000 0.300 148 A C -2.115 175.657 177.584 0.312 0.000 1.048 148 A CA -0.614 51.579 52.037 0.260 0.000 0.696 148 A CB 1.440 20.530 19.000 0.150 0.000 1.278 148 A HN 0.671 nan 8.150 nan 0.000 0.405 149 Y N 2.532 122.843 120.300 0.019 0.000 2.452 149 Y HA 0.557 5.298 4.550 0.318 0.000 0.348 149 Y C -0.653 175.158 175.900 -0.148 0.000 0.985 149 Y CA -0.733 57.180 58.100 -0.312 0.000 1.214 149 Y CB 0.474 38.754 38.460 -0.301 0.000 1.136 149 Y HN 0.479 nan 8.280 nan 0.000 0.523 150 L N 9.538 130.631 121.223 -0.217 0.000 2.372 150 L HA 0.413 4.945 4.340 0.322 0.000 0.273 150 L C -2.493 174.218 176.870 -0.265 0.000 0.989 150 L CA -2.083 52.664 54.840 -0.155 0.000 0.841 150 L CB 2.115 44.171 42.059 -0.006 0.000 1.225 150 L HN 0.456 nan 8.230 nan 0.000 0.414 151 P HA 0.124 nan 4.420 nan 0.000 0.278 151 P C -0.123 177.093 177.300 -0.139 0.000 1.238 151 P CA -0.219 62.724 63.100 -0.261 0.000 0.794 151 P CB 1.015 32.572 31.700 -0.239 0.000 0.955 152 T N -0.783 113.688 114.554 -0.138 0.000 2.856 152 T HA 0.259 4.802 4.350 0.322 0.000 0.306 152 T C 0.153 174.824 174.700 -0.049 0.000 1.062 152 T CA -0.422 61.628 62.100 -0.083 0.000 1.083 152 T CB 0.094 68.902 68.868 -0.101 0.000 0.984 152 T HN 0.169 nan 8.240 nan 0.000 0.542 153 V N 3.770 123.675 119.914 -0.015 0.000 2.376 153 V HA 0.306 4.619 4.120 0.322 0.000 0.287 153 V C 0.084 176.155 176.094 -0.039 0.000 1.015 153 V CA -1.094 61.185 62.300 -0.036 0.000 0.834 153 V CB 0.944 32.767 31.823 -0.001 0.000 1.001 153 V HN 1.153 nan 8.190 nan 0.000 0.428 154 D N 2.940 123.308 120.400 -0.053 0.000 2.354 154 D HA -0.087 4.746 4.640 0.322 0.000 0.238 154 D C 1.104 177.409 176.300 0.008 0.000 1.250 154 D CA -0.100 53.895 54.000 -0.008 0.000 0.911 154 D CB 0.671 41.467 40.800 -0.006 0.000 1.163 154 D HN 0.442 nan 8.370 nan 0.000 0.456 155 Y N 0.964 121.240 120.300 -0.041 0.000 2.114 155 Y HA -0.237 4.505 4.550 0.320 0.000 0.282 155 Y C 2.497 178.375 175.900 -0.036 0.000 1.165 155 Y CA 2.843 60.926 58.100 -0.027 0.000 1.148 155 Y CB -0.743 37.706 38.460 -0.018 0.000 0.972 155 Y HN 0.499 nan 8.280 nan 0.000 0.504 156 A N 0.216 123.000 122.820 -0.061 0.000 1.908 156 A HA -0.194 4.319 4.320 0.322 0.000 0.218 156 A C 2.332 179.776 177.584 -0.233 0.000 1.181 156 A CA 2.159 54.106 52.037 -0.150 0.000 0.627 156 A CB -1.079 17.903 19.000 -0.029 0.000 0.818 156 A HN 0.599 nan 8.150 nan 0.000 0.445 157 I N -1.564 118.859 120.570 -0.245 0.000 2.277 157 I HA -0.211 4.152 4.170 0.322 0.000 0.243 157 I C 2.616 178.419 176.117 -0.524 0.000 1.094 157 I CA 0.908 61.968 61.300 -0.401 0.000 1.393 157 I CB -0.459 37.270 38.000 -0.451 0.000 1.078 157 I HN 0.485 nan 8.210 nan 0.000 0.417 158 c N 1.034 119.419 118.600 -0.359 0.000 2.413 158 c HA -0.130 4.633 4.570 0.322 0.000 0.277 158 c C 3.043 177.123 174.090 -0.017 0.000 1.265 158 c CA 1.677 57.927 56.329 -0.132 0.000 1.752 158 c CB -1.040 41.478 42.510 0.013 0.000 1.998 158 c HN 0.634 nan 8.230 nan 0.000 0.489 159 S N 0.389 115.936 115.700 -0.256 0.000 2.605 159 S HA 0.117 4.780 4.470 0.322 0.000 0.217 159 S C 0.561 175.090 174.600 -0.119 0.000 0.958 159 S CA 0.423 58.481 58.200 -0.237 0.000 0.919 159 S CB -0.583 62.183 63.200 -0.724 0.000 0.780 159 S HN 0.763 nan 8.310 nan 0.000 0.507 160 S N 1.654 117.311 115.700 -0.072 0.000 2.614 160 S HA 0.316 4.979 4.470 0.322 0.000 0.265 160 S C 1.400 176.049 174.600 0.082 0.000 1.303 160 S CA -0.069 58.131 58.200 -0.001 0.000 1.000 160 S CB 1.131 64.331 63.200 -0.000 0.000 0.935 160 S HN 0.525 nan 8.310 nan 0.000 0.551 161 S N 1.105 116.840 115.700 0.059 0.000 2.382 161 S HA -0.169 4.494 4.470 0.322 0.000 0.228 161 S C 1.858 176.481 174.600 0.037 0.000 1.027 161 S CA 1.249 59.476 58.200 0.045 0.000 0.991 161 S CB -1.360 61.853 63.200 0.023 0.000 0.823 161 S HN 1.142 nan 8.310 nan 0.000 0.469 162 S N -0.575 115.162 115.700 0.062 0.000 2.527 162 S HA 0.183 4.846 4.470 0.322 0.000 0.222 162 S C 0.996 175.508 174.600 -0.146 0.000 0.985 162 S CA -0.223 57.955 58.200 -0.037 0.000 0.921 162 S CB -0.524 62.648 63.200 -0.047 0.000 0.772 162 S HN 0.602 nan 8.310 nan 0.000 0.529 163 Y N -0.279 119.969 120.300 -0.087 0.000 3.115 163 Y HA 0.396 5.138 4.550 0.320 0.000 0.252 163 Y C 1.400 177.194 175.900 -0.176 0.000 0.907 163 Y CA -0.224 57.802 58.100 -0.123 0.000 1.261 163 Y CB -0.499 37.959 38.460 -0.005 0.000 1.128 163 Y HN 0.170 nan 8.280 nan 0.000 0.541 164 W N 0.434 121.852 121.300 0.196 0.000 3.278 164 W HA 0.346 5.200 4.660 0.323 0.000 0.308 164 W C 1.235 177.801 176.519 0.079 0.000 1.253 164 W CA 0.657 58.078 57.345 0.127 0.000 1.759 164 W CB -0.126 29.429 29.460 0.158 0.000 1.093 164 W HN 0.665 nan 8.180 nan 0.000 0.648 165 G N 1.432 110.375 108.800 0.238 0.000 2.614 165 G HA2 -0.485 3.668 3.960 0.322 0.000 0.303 165 G HA3 -0.485 3.668 3.960 0.322 0.000 0.303 165 G C 1.239 176.218 174.900 0.132 0.000 1.270 165 G CA 1.389 46.571 45.100 0.136 0.000 0.988 165 G HN 0.438 nan 8.290 nan 0.000 0.551 166 S N -1.137 114.632 115.700 0.114 0.000 2.515 166 S HA 0.019 4.682 4.470 0.322 0.000 0.231 166 S C 2.127 176.802 174.600 0.124 0.000 0.987 166 S CA 2.112 60.376 58.200 0.105 0.000 0.936 166 S CB -0.400 62.845 63.200 0.076 0.000 0.766 166 S HN 0.967 nan 8.310 nan 0.000 0.528 167 T N 1.702 116.357 114.554 0.168 0.000 2.788 167 T HA 0.023 4.566 4.350 0.322 0.000 0.268 167 T C 0.851 175.633 174.700 0.136 0.000 1.044 167 T CA 1.119 63.305 62.100 0.144 0.000 1.139 167 T CB -0.414 68.623 68.868 0.281 0.000 0.867 167 T HN 0.397 nan 8.240 nan 0.000 0.454 168 V N 2.400 122.421 119.914 0.180 0.000 2.583 168 V HA 0.358 4.671 4.120 0.322 0.000 0.287 168 V C -0.430 175.801 176.094 0.228 0.000 1.051 168 V CA -0.443 61.946 62.300 0.149 0.000 1.010 168 V CB 0.857 32.745 31.823 0.108 0.000 0.988 168 V HN 0.111 nan 8.190 nan 0.000 0.478 169 K N 4.315 124.835 120.400 0.200 0.000 2.295 169 K HA 0.437 4.950 4.320 0.322 0.000 0.239 169 K C 0.544 177.203 176.600 0.099 0.000 0.991 169 K CA -0.893 55.493 56.287 0.166 0.000 0.845 169 K CB 1.069 33.584 32.500 0.026 0.000 1.197 169 K HN 0.589 nan 8.250 nan 0.000 0.441 170 N N 0.649 119.246 118.700 -0.171 0.000 2.573 170 N HA -0.095 4.838 4.740 0.322 0.000 0.187 170 N C 0.791 176.216 175.510 -0.141 0.000 1.107 170 N CA 0.682 53.556 53.050 -0.294 0.000 0.918 170 N CB 0.199 38.389 38.487 -0.495 0.000 0.966 170 N HN 0.530 nan 8.380 nan 0.000 0.448 171 S N -0.974 114.658 115.700 -0.112 0.000 2.650 171 S HA 0.201 4.864 4.470 0.322 0.000 0.219 171 S C 0.736 175.340 174.600 0.007 0.000 0.960 171 S CA -0.116 58.024 58.200 -0.099 0.000 0.925 171 S CB 0.112 63.210 63.200 -0.170 0.000 0.775 171 S HN 0.077 nan 8.310 nan 0.000 0.525 172 M N 0.902 120.516 119.600 0.023 0.000 2.716 172 M HA 0.555 5.228 4.480 0.322 0.000 0.307 172 M C -1.374 174.964 176.300 0.063 0.000 1.223 172 M CA -0.809 54.520 55.300 0.047 0.000 0.871 172 M CB 2.546 35.154 32.600 0.015 0.000 1.739 172 M HN -0.131 nan 8.290 nan 0.000 0.475 173 V N 0.642 120.608 119.914 0.088 0.000 2.495 173 V HA 0.435 4.748 4.120 0.322 0.000 0.298 173 V C -0.822 175.363 176.094 0.151 0.000 1.031 173 V CA -0.805 61.553 62.300 0.096 0.000 0.871 173 V CB 1.664 33.518 31.823 0.052 0.000 0.988 173 V HN 0.942 nan 8.190 nan 0.000 0.432 174 c N 3.794 122.458 118.600 0.108 0.000 2.358 174 c HA 0.956 5.719 4.570 0.322 0.000 0.342 174 c C 0.526 174.716 174.090 0.167 0.000 1.234 174 c CA -0.420 55.991 56.329 0.137 0.000 1.969 174 c CB 0.644 43.227 42.510 0.122 0.000 2.346 174 c HN 1.063 nan 8.230 nan 0.000 0.525 175 A N 2.161 125.138 122.820 0.261 0.000 2.520 175 A HA 0.904 5.417 4.320 0.322 0.000 0.298 175 A C 0.082 177.771 177.584 0.175 0.000 1.051 175 A CA 0.485 52.619 52.037 0.162 0.000 0.690 175 A CB 0.905 19.944 19.000 0.064 0.000 1.281 175 A HN 2.394 nan 8.150 nan 0.000 0.402 176 G N 0.879 109.732 108.800 0.089 0.000 2.545 176 G HA2 0.416 4.569 3.960 0.322 0.000 0.240 176 G HA3 0.416 4.569 3.960 0.322 0.000 0.240 176 G C 1.437 176.402 174.900 0.109 0.000 1.172 176 G CA 1.465 46.613 45.100 0.081 0.000 0.949 176 G HN 2.884 nan 8.290 nan 0.000 0.574 177 G N -0.332 108.531 108.800 0.105 0.000 2.132 177 G HA2 -0.019 4.134 3.960 0.322 0.000 0.234 177 G HA3 -0.019 4.134 3.960 0.322 0.000 0.234 177 G C 0.786 175.706 174.900 0.033 0.000 0.989 177 G CA 1.444 46.594 45.100 0.082 0.000 0.676 177 G HN 2.203 nan 8.290 nan 0.000 0.522 178 D N -0.124 120.296 120.400 0.033 0.000 2.355 178 D HA 0.322 5.155 4.640 0.322 0.000 0.218 178 D C 1.897 178.198 176.300 0.002 0.000 1.004 178 D CA 0.891 54.901 54.000 0.017 0.000 0.880 178 D CB -0.623 40.192 40.800 0.024 0.000 0.911 178 D HN 1.609 nan 8.370 nan 0.000 0.528 179 G N -0.664 108.136 108.800 -0.000 0.000 2.176 179 G HA2 -0.299 3.854 3.960 0.322 0.000 0.253 179 G HA3 -0.299 3.854 3.960 0.322 0.000 0.253 179 G C 0.863 175.768 174.900 0.008 0.000 0.979 179 G CA 0.433 45.528 45.100 -0.008 0.000 0.641 179 G HN 0.384 nan 8.290 nan 0.000 0.530 180 V N -0.232 119.695 119.914 0.021 0.000 2.996 180 V HA 0.365 4.678 4.120 0.322 0.000 0.235 180 V C 1.314 177.432 176.094 0.041 0.000 1.205 180 V CA 1.421 63.739 62.300 0.030 0.000 1.225 180 V CB 0.207 32.049 31.823 0.033 0.000 0.995 180 V HN 0.388 nan 8.190 nan 0.000 0.484 181 R N 0.591 121.120 120.500 0.050 0.000 2.740 181 R HA 0.759 5.292 4.340 0.322 0.000 0.282 181 R C -0.762 175.579 176.300 0.068 0.000 0.969 181 R CA 0.103 56.241 56.100 0.063 0.000 0.918 181 R CB 2.111 32.457 30.300 0.078 0.000 1.175 181 R HN 0.472 nan 8.270 nan 0.000 0.464 182 S N -0.391 115.353 115.700 0.073 0.000 2.643 182 S HA 0.497 5.160 4.470 0.322 0.000 0.266 182 S C -0.382 174.263 174.600 0.074 0.000 1.130 182 S CA -0.874 57.373 58.200 0.078 0.000 0.817 182 S CB 0.857 64.096 63.200 0.065 0.000 1.107 182 S HN 0.720 nan 8.310 nan 0.000 0.471 183 G N -0.808 108.028 108.800 0.059 0.000 2.580 183 G HA2 0.607 4.760 3.960 0.322 0.000 0.278 183 G HA3 0.607 4.760 3.960 0.322 0.000 0.278 183 G C -0.242 174.683 174.900 0.042 0.000 1.212 183 G CA -0.173 44.952 45.100 0.040 0.000 0.939 183 G HN 1.219 nan 8.290 nan 0.000 0.513 184 c N -1.849 116.786 118.600 0.058 0.000 3.316 184 c HA 0.551 5.314 4.570 0.322 0.000 0.360 184 c C -0.648 173.502 174.090 0.101 0.000 1.560 184 c CA -0.676 55.698 56.329 0.075 0.000 1.229 184 c CB 0.970 43.526 42.510 0.077 0.000 1.823 184 c HN 0.804 nan 8.230 nan 0.000 0.440 185 Q N 0.620 120.487 119.800 0.113 0.000 2.315 185 Q HA 0.418 4.951 4.340 0.322 0.000 0.289 185 Q C 1.006 177.114 176.000 0.180 0.000 1.044 185 Q CA 2.156 58.044 55.803 0.142 0.000 0.920 185 Q CB 0.279 29.095 28.738 0.130 0.000 1.214 185 Q HN 1.496 nan 8.270 nan 0.000 0.392 186 G N 2.263 111.193 108.800 0.217 0.000 2.213 186 G HA2 -0.232 3.921 3.960 0.322 0.000 0.236 186 G HA3 -0.232 3.921 3.960 0.322 0.000 0.236 186 G C 0.482 175.598 174.900 0.359 0.000 0.991 186 G CA 0.184 45.471 45.100 0.312 0.000 0.629 186 G HN 0.640 nan 8.290 nan 0.000 0.517 187 D N 0.893 121.431 120.400 0.230 0.000 2.327 187 D HA 0.188 5.021 4.640 0.322 0.000 0.205 187 D C 1.401 177.782 176.300 0.135 0.000 0.989 187 D CA 0.716 54.828 54.000 0.187 0.000 0.873 187 D CB 0.085 40.952 40.800 0.112 0.000 0.955 187 D HN 0.359 nan 8.370 nan 0.000 0.515 188 S N -0.356 115.418 115.700 0.123 0.000 2.561 188 S HA 0.246 4.909 4.470 0.322 0.000 0.294 188 S C 1.593 176.180 174.600 -0.021 0.000 1.294 188 S CA 0.915 59.159 58.200 0.073 0.000 1.055 188 S CB 0.814 64.114 63.200 0.167 0.000 0.819 188 S HN 0.490 nan 8.310 nan 0.000 0.503 189 G N 2.073 110.830 108.800 -0.072 0.000 2.284 189 G HA2 -0.214 3.939 3.960 0.322 0.000 0.247 189 G HA3 -0.214 3.939 3.960 0.322 0.000 0.247 189 G C 0.497 175.392 174.900 -0.007 0.000 1.012 189 G CA 0.149 45.193 45.100 -0.094 0.000 0.618 189 G HN 1.149 nan 8.290 nan 0.000 0.521 190 G N 1.124 109.951 108.800 0.046 0.000 2.611 190 G HA2 0.585 4.738 3.960 0.322 0.000 0.273 190 G HA3 0.585 4.738 3.960 0.322 0.000 0.273 190 G C -1.926 172.980 174.900 0.011 0.000 1.305 190 G CA -0.097 45.034 45.100 0.052 0.000 1.010 190 G HN 0.432 nan 8.290 nan 0.000 0.509 191 P HA 0.303 nan 4.420 nan 0.000 0.281 191 P C -1.081 175.984 177.300 -0.391 0.000 1.249 191 P CA -0.539 62.377 63.100 -0.308 0.000 0.810 191 P CB 1.903 33.212 31.700 -0.653 0.000 1.008 192 L N 3.717 124.672 121.223 -0.447 0.000 2.316 192 L HA 0.371 4.904 4.340 0.322 0.000 0.280 192 L C -0.362 176.281 176.870 -0.378 0.000 1.006 192 L CA -0.397 54.117 54.840 -0.543 0.000 0.836 192 L CB 0.142 41.596 42.059 -1.008 0.000 1.221 192 L HN 0.345 nan 8.230 nan 0.000 0.418 193 H N 4.326 123.323 119.070 -0.122 0.000 2.517 193 H HA 0.439 5.184 4.556 0.315 0.000 0.317 193 H C -0.844 174.654 175.328 0.283 0.000 1.080 193 H CA -0.533 55.569 56.048 0.091 0.000 1.301 193 H CB 1.197 30.920 29.762 -0.065 0.000 1.425 193 H HN 0.586 nan 8.280 nan 0.000 0.471 194 c N 4.020 122.901 118.600 0.468 0.000 2.498 194 c HA 0.191 4.954 4.570 0.322 0.000 0.316 194 c C 0.237 174.455 174.090 0.213 0.000 1.209 194 c CA -0.952 55.529 56.329 0.253 0.000 1.518 194 c CB 1.311 43.705 42.510 -0.193 0.000 2.147 194 c HN 0.621 nan 8.230 nan 0.000 0.483 195 L N 3.782 125.004 121.223 -0.001 0.000 2.361 195 L HA 0.573 5.106 4.340 0.322 0.000 0.278 195 L C -0.393 176.413 176.870 -0.108 0.000 1.113 195 L CA 0.683 55.355 54.840 -0.279 0.000 0.849 195 L CB 0.556 42.355 42.059 -0.433 0.000 1.155 195 L HN 0.577 nan 8.230 nan 0.000 0.452 196 V N 5.546 125.432 119.914 -0.047 0.000 2.525 196 V HA 0.393 4.706 4.120 0.322 0.000 0.299 196 V C 0.005 176.094 176.094 -0.008 0.000 1.034 196 V CA -0.982 61.317 62.300 -0.001 0.000 0.863 196 V CB 1.573 33.446 31.823 0.083 0.000 0.999 196 V HN 0.810 nan 8.190 nan 0.000 0.423 197 N N 3.804 122.494 118.700 -0.017 0.000 2.727 197 N HA -0.219 4.714 4.740 0.322 0.000 0.249 197 N C 1.203 176.696 175.510 -0.027 0.000 1.048 197 N CA 1.580 54.621 53.050 -0.015 0.000 0.714 197 N CB -0.922 37.566 38.487 0.001 0.000 0.959 197 N HN 1.610 nan 8.380 nan 0.000 0.544 198 G N -1.665 107.102 108.800 -0.055 0.000 2.184 198 G HA2 -0.320 3.833 3.960 0.322 0.000 0.264 198 G HA3 -0.320 3.833 3.960 0.322 0.000 0.264 198 G C -0.226 174.620 174.900 -0.090 0.000 0.975 198 G CA 0.647 45.704 45.100 -0.072 0.000 0.642 198 G HN 0.453 nan 8.290 nan 0.000 0.536 199 Q N -0.761 118.992 119.800 -0.078 0.000 2.356 199 Q HA 0.558 5.091 4.340 0.322 0.000 0.270 199 Q C -0.761 175.227 176.000 -0.019 0.000 1.058 199 Q CA -0.835 54.952 55.803 -0.027 0.000 0.802 199 Q CB 1.541 30.299 28.738 0.034 0.000 1.303 199 Q HN 0.285 nan 8.270 nan 0.000 0.444 200 Y N 0.501 120.883 120.300 0.136 0.000 2.336 200 Y HA 0.448 5.196 4.550 0.329 0.000 0.331 200 Y C 0.445 176.475 175.900 0.217 0.000 1.211 200 Y CA 0.115 58.347 58.100 0.220 0.000 1.346 200 Y CB 1.133 39.772 38.460 0.299 0.000 1.271 200 Y HN 0.625 nan 8.280 nan 0.000 0.538 201 A N 1.721 124.802 122.820 0.434 0.000 2.454 201 A HA 0.698 5.211 4.320 0.322 0.000 0.302 201 A C -1.543 176.231 177.584 0.317 0.000 1.079 201 A CA -0.807 51.404 52.037 0.291 0.000 0.731 201 A CB 1.054 20.131 19.000 0.128 0.000 1.299 201 A HN 0.451 nan 8.150 nan 0.000 0.413 202 V N 3.443 123.443 119.914 0.143 0.000 2.338 202 V HA 0.148 4.461 4.120 0.322 0.000 0.255 202 V C 0.876 176.953 176.094 -0.029 0.000 1.082 202 V CA 0.052 62.380 62.300 0.047 0.000 0.951 202 V CB -0.486 31.338 31.823 0.002 0.000 1.102 202 V HN 1.000 nan 8.190 nan 0.000 0.489 203 H N 3.109 122.144 119.070 -0.059 0.000 2.544 203 H HA 0.228 4.975 4.556 0.319 0.000 0.269 203 H C 1.116 176.390 175.328 -0.088 0.000 0.970 203 H CA 0.752 56.764 56.048 -0.061 0.000 1.219 203 H CB 1.231 30.948 29.762 -0.076 0.000 1.421 203 H HN 0.681 nan 8.280 nan 0.000 0.555 204 G N 0.264 109.028 108.800 -0.061 0.000 2.619 204 G HA2 0.447 4.600 3.960 0.322 0.000 0.296 204 G HA3 0.447 4.600 3.960 0.322 0.000 0.296 204 G C -1.400 173.524 174.900 0.040 0.000 1.334 204 G CA -0.370 44.705 45.100 -0.040 0.000 0.934 204 G HN -0.016 nan 8.290 nan 0.000 0.476 205 V N 1.209 121.214 119.914 0.151 0.000 2.350 205 V HA 0.326 4.639 4.120 0.322 0.000 0.285 205 V C 0.423 176.628 176.094 0.184 0.000 1.014 205 V CA -0.658 61.709 62.300 0.112 0.000 0.831 205 V CB 1.254 33.082 31.823 0.007 0.000 1.000 205 V HN 0.823 nan 8.190 nan 0.000 0.433 206 T N 3.481 118.164 114.554 0.215 0.000 2.866 206 T HA 0.024 4.567 4.350 0.322 0.000 0.293 206 T C 1.071 175.716 174.700 -0.092 0.000 1.005 206 T CA 0.993 63.059 62.100 -0.056 0.000 1.162 206 T CB 0.883 69.731 68.868 -0.033 0.000 0.968 206 T HN 0.829 nan 8.240 nan 0.000 0.530 207 S N 2.457 118.022 115.700 -0.224 0.000 2.891 207 S HA 0.444 5.107 4.470 0.322 0.000 0.247 207 S C -0.101 174.567 174.600 0.113 0.000 1.063 207 S CA -0.376 57.841 58.200 0.028 0.000 0.857 207 S CB 0.208 63.424 63.200 0.026 0.000 0.800 207 S HN 0.685 nan 8.310 nan 0.000 0.540 208 F N 0.902 120.730 119.950 -0.204 0.000 2.713 208 F HA 0.783 5.501 4.527 0.319 0.000 0.311 208 F C -0.953 174.762 175.800 -0.142 0.000 1.141 208 F CA -1.245 56.654 58.000 -0.168 0.000 0.939 208 F CB 1.320 40.209 39.000 -0.184 0.000 1.325 208 F HN 0.053 nan 8.300 nan 0.000 0.453 209 V N -1.399 118.662 119.914 0.244 0.000 3.155 209 V HA 0.774 5.087 4.120 0.322 0.000 0.313 209 V C -0.084 176.333 176.094 0.538 0.000 1.162 209 V CA -0.768 61.719 62.300 0.311 0.000 1.048 209 V CB 1.007 32.929 31.823 0.165 0.000 1.092 209 V HN 1.174 nan 8.190 nan 0.000 0.447 210 S N 0.074 116.069 115.700 0.492 0.000 2.572 210 S HA 0.247 4.910 4.470 0.322 0.000 0.279 210 S C 1.169 175.879 174.600 0.183 0.000 1.341 210 S CA -0.108 58.284 58.200 0.321 0.000 1.043 210 S CB 0.475 63.677 63.200 0.002 0.000 0.887 210 S HN 0.781 nan 8.310 nan 0.000 0.516 211 R N 2.821 123.403 120.500 0.136 0.000 2.189 211 R HA 0.016 4.549 4.340 0.322 0.000 0.223 211 R C 1.683 178.006 176.300 0.039 0.000 1.092 211 R CA 0.945 57.090 56.100 0.076 0.000 0.989 211 R CB -0.364 29.967 30.300 0.052 0.000 0.876 211 R HN 0.642 nan 8.270 nan 0.000 0.457 212 L N -0.288 120.943 121.223 0.013 0.000 2.478 212 L HA 0.076 4.609 4.340 0.322 0.000 0.223 212 L C 0.863 177.734 176.870 0.001 0.000 1.140 212 L CA 0.209 55.043 54.840 -0.009 0.000 0.842 212 L CB 0.136 42.167 42.059 -0.047 0.000 0.953 212 L HN 0.274 nan 8.230 nan 0.000 0.452 213 G N -3.275 105.539 108.800 0.023 0.000 2.358 213 G HA2 0.036 4.189 3.960 0.322 0.000 0.303 213 G HA3 0.036 4.189 3.960 0.322 0.000 0.303 213 G C -0.220 174.709 174.900 0.050 0.000 1.537 213 G CA -0.509 44.609 45.100 0.029 0.000 0.928 213 G HN -0.189 nan 8.290 nan 0.000 0.656 214 c N 0.227 118.859 118.600 0.054 0.000 2.473 214 c HA 0.071 4.834 4.570 0.322 0.000 0.279 214 c C 1.498 175.621 174.090 0.055 0.000 1.250 214 c CA 1.052 57.420 56.329 0.065 0.000 1.713 214 c CB -0.792 41.755 42.510 0.061 0.000 2.066 214 c HN 0.781 nan 8.230 nan 0.000 0.474 215 N N 1.213 119.936 118.700 0.039 0.000 2.767 215 N HA 0.300 5.232 4.740 0.322 0.000 0.238 215 N C -1.279 174.234 175.510 0.005 0.000 1.083 215 N CA 0.295 53.363 53.050 0.029 0.000 0.964 215 N CB 0.619 39.124 38.487 0.030 0.000 1.252 215 N HN 0.236 nan 8.380 nan 0.000 0.512 216 V N 1.509 121.416 119.914 -0.011 0.000 2.531 216 V HA 0.273 4.586 4.120 0.322 0.000 0.301 216 V C 0.276 176.317 176.094 -0.088 0.000 1.034 216 V CA -0.748 61.518 62.300 -0.058 0.000 0.865 216 V CB 1.817 33.588 31.823 -0.086 0.000 0.995 216 V HN 0.526 nan 8.190 nan 0.000 0.424 217 T N 5.482 119.976 114.554 -0.100 0.000 2.902 217 T HA 0.208 4.751 4.350 0.322 0.000 0.301 217 T C 0.905 175.462 174.700 -0.239 0.000 1.012 217 T CA 0.129 62.152 62.100 -0.127 0.000 1.151 217 T CB -0.056 68.746 68.868 -0.110 0.000 0.946 217 T HN 0.762 nan 8.240 nan 0.000 0.542 218 R N 0.352 120.668 120.500 -0.306 0.000 3.878 218 R HA -0.126 4.407 4.340 0.322 0.000 0.330 218 R C -0.474 175.520 176.300 -0.510 0.000 1.186 218 R CA 0.657 56.369 56.100 -0.646 0.000 0.885 218 R CB -0.934 28.783 30.300 -0.972 0.000 1.377 218 R HN 0.448 nan 8.270 nan 0.000 0.523 219 K N 0.447 120.674 120.400 -0.288 0.000 2.762 219 K HA 0.259 4.772 4.320 0.322 0.000 0.180 219 K C -2.439 174.251 176.600 0.149 0.000 1.067 219 K CA -1.599 54.496 56.287 -0.319 0.000 0.973 219 K CB 1.646 33.864 32.500 -0.470 0.000 1.290 219 K HN 0.034 nan 8.250 nan 0.000 0.604 220 P HA -0.009 nan 4.420 nan 0.000 0.270 220 P C -0.108 177.398 177.300 0.342 0.000 1.223 220 P CA 0.027 63.323 63.100 0.328 0.000 0.785 220 P CB 0.425 32.322 31.700 0.328 0.000 0.923 221 T N 0.879 115.515 114.554 0.136 0.000 2.930 221 T HA 0.210 4.753 4.350 0.322 0.000 0.306 221 T C 0.271 174.729 174.700 -0.403 0.000 1.045 221 T CA -0.018 61.994 62.100 -0.147 0.000 1.134 221 T CB 0.074 68.823 68.868 -0.199 0.000 0.961 221 T HN 0.113 nan 8.240 nan 0.000 0.545 222 V N 4.001 123.396 119.914 -0.865 0.000 2.495 222 V HA 0.611 4.924 4.120 0.322 0.000 0.298 222 V C -0.741 174.753 176.094 -1.001 0.000 1.031 222 V CA -0.816 60.903 62.300 -0.969 0.000 0.871 222 V CB 1.143 31.905 31.823 -1.768 0.000 0.988 222 V HN 0.731 nan 8.190 nan 0.000 0.432 223 F N 0.501 120.252 119.950 -0.331 0.000 2.546 223 F HA 0.532 5.243 4.527 0.307 0.000 0.320 223 F C 0.752 176.480 175.800 -0.121 0.000 1.076 223 F CA -0.812 57.075 58.000 -0.187 0.000 0.928 223 F CB 1.717 40.649 39.000 -0.113 0.000 1.189 223 F HN 0.313 nan 8.300 nan 0.000 0.465 224 T N 1.723 116.336 114.554 0.098 0.000 2.888 224 T HA 0.109 4.652 4.350 0.322 0.000 0.301 224 T C 0.229 175.016 174.700 0.145 0.000 1.001 224 T CA -0.302 61.846 62.100 0.081 0.000 1.147 224 T CB 0.203 69.052 68.868 -0.032 0.000 0.931 224 T HN 0.473 nan 8.240 nan 0.000 0.541 225 R N 3.569 124.176 120.500 0.179 0.000 2.291 225 R HA 0.203 4.736 4.340 0.322 0.000 0.333 225 R C 0.985 177.414 176.300 0.216 0.000 1.082 225 R CA -0.296 55.893 56.100 0.149 0.000 0.948 225 R CB -0.038 30.309 30.300 0.079 0.000 1.009 225 R HN 0.520 nan 8.270 nan 0.000 0.460 226 V N 3.110 123.114 119.914 0.151 0.000 2.392 226 V HA -0.277 4.036 4.120 0.322 0.000 0.249 226 V C 2.139 178.314 176.094 0.135 0.000 1.059 226 V CA 2.319 64.717 62.300 0.162 0.000 1.051 226 V CB -0.421 31.432 31.823 0.050 0.000 0.658 226 V HN 0.939 nan 8.190 nan 0.000 0.455 227 S N 0.599 116.320 115.700 0.035 0.000 2.547 227 S HA 0.044 4.707 4.470 0.322 0.000 0.235 227 S C 1.702 176.277 174.600 -0.042 0.000 0.980 227 S CA 0.936 59.129 58.200 -0.011 0.000 0.941 227 S CB -0.225 62.955 63.200 -0.034 0.000 0.763 227 S HN 0.574 nan 8.310 nan 0.000 0.532 228 A N -0.261 122.495 122.820 -0.108 0.000 2.238 228 A HA 0.402 4.915 4.320 0.322 0.000 0.210 228 A C 0.879 178.123 177.584 -0.566 0.000 1.179 228 A CA 0.033 51.848 52.037 -0.370 0.000 0.827 228 A CB -0.303 18.358 19.000 -0.565 0.000 0.856 228 A HN 0.620 nan 8.150 nan 0.000 0.488 229 Y N -1.075 119.284 120.300 0.097 0.000 2.641 229 Y HA 0.262 5.008 4.550 0.328 0.000 0.248 229 Y C 1.487 177.516 175.900 0.216 0.000 1.170 229 Y CA -1.016 57.209 58.100 0.208 0.000 1.201 229 Y CB 0.275 38.876 38.460 0.235 0.000 1.232 229 Y HN 0.124 nan 8.280 nan 0.000 0.537 230 I N -0.595 120.082 120.570 0.179 0.000 2.163 230 I HA -0.287 4.076 4.170 0.322 0.000 0.243 230 I C 2.136 178.311 176.117 0.097 0.000 1.085 230 I CA 1.401 62.767 61.300 0.110 0.000 1.347 230 I CB -1.223 36.802 38.000 0.042 0.000 1.044 230 I HN 0.121 nan 8.210 nan 0.000 0.408 231 S N -0.286 115.479 115.700 0.108 0.000 2.368 231 S HA -0.228 4.435 4.470 0.322 0.000 0.225 231 S C 1.688 176.357 174.600 0.114 0.000 1.030 231 S CA 1.263 59.514 58.200 0.085 0.000 0.999 231 S CB -0.477 62.775 63.200 0.087 0.000 0.844 231 S HN 0.592 nan 8.310 nan 0.000 0.459 232 W N 2.335 123.670 121.300 0.058 0.000 2.333 232 W HA -0.155 4.692 4.660 0.312 0.000 0.316 232 W C 1.701 178.204 176.519 -0.026 0.000 1.215 232 W CA 1.272 58.647 57.345 0.049 0.000 1.278 232 W CB -0.665 28.922 29.460 0.212 0.000 1.154 232 W HN 0.208 nan 8.180 nan 0.000 0.486 233 I N 0.969 121.508 120.570 -0.051 0.000 2.127 233 I HA -0.423 3.940 4.170 0.322 0.000 0.241 233 I C 2.247 178.109 176.117 -0.425 0.000 1.075 233 I CA 1.854 62.937 61.300 -0.362 0.000 1.334 233 I CB -0.894 37.054 38.000 -0.086 0.000 1.040 233 I HN 0.048 nan 8.210 nan 0.000 0.405 234 N N 1.014 119.570 118.700 -0.239 0.000 2.104 234 N HA -0.174 4.759 4.740 0.322 0.000 0.190 234 N C 1.574 176.921 175.510 -0.273 0.000 1.024 234 N CA 1.288 54.201 53.050 -0.229 0.000 0.853 234 N CB -0.640 37.773 38.487 -0.123 0.000 1.008 234 N HN 0.358 nan 8.380 nan 0.000 0.424 235 N N 0.444 118.984 118.700 -0.266 0.000 2.142 235 N HA -0.068 4.865 4.740 0.322 0.000 0.186 235 N C 1.867 177.161 175.510 -0.361 0.000 1.023 235 N CA 0.518 53.417 53.050 -0.251 0.000 0.852 235 N CB -0.520 37.855 38.487 -0.186 0.000 0.998 235 N HN 0.040 nan 8.380 nan 0.000 0.424 236 V N 1.716 121.272 119.914 -0.596 0.000 2.295 236 V HA -0.162 4.151 4.120 0.322 0.000 0.246 236 V C 2.255 177.994 176.094 -0.592 0.000 1.049 236 V CA 1.222 63.136 62.300 -0.642 0.000 1.024 236 V CB -0.377 30.852 31.823 -0.990 0.000 0.648 236 V HN 0.223 nan 8.190 nan 0.000 0.447 237 I N 0.385 120.504 120.570 -0.751 0.000 2.252 237 I HA -0.208 4.155 4.170 0.322 0.000 0.245 237 I C 2.610 178.534 176.117 -0.321 0.000 1.102 237 I CA 1.413 62.238 61.300 -0.790 0.000 1.385 237 I CB -0.548 36.919 38.000 -0.888 0.000 1.064 237 I HN 0.286 nan 8.210 nan 0.000 0.414 238 A N 0.463 123.132 122.820 -0.253 0.000 2.015 238 A HA -0.166 4.347 4.320 0.322 0.000 0.219 238 A C 2.278 179.812 177.584 -0.083 0.000 1.163 238 A CA 1.912 53.870 52.037 -0.131 0.000 0.646 238 A CB -0.549 18.379 19.000 -0.120 0.000 0.806 238 A HN 0.521 nan 8.150 nan 0.000 0.448 239 S N -1.124 114.515 115.700 -0.101 0.000 2.577 239 S HA 0.212 4.875 4.470 0.322 0.000 0.219 239 S C 0.431 175.034 174.600 0.006 0.000 0.962 239 S CA -0.602 57.570 58.200 -0.048 0.000 0.921 239 S CB -0.108 63.054 63.200 -0.063 0.000 0.789 239 S HN 0.482 nan 8.310 nan 0.000 0.497 240 N N 0.000 118.734 118.700 0.057 0.000 1.763 240 N HA 0.000 4.933 4.740 0.322 0.000 0.220 240 N CA 0.000 53.166 53.050 0.193 0.000 0.885 240 N CB 0.000 38.712 38.487 0.375 0.000 1.341 240 N HN 0.000 nan 8.380 nan 0.000 0.667