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 2v0b_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 0.000 176.121 176.094 0.045 0.000 1.182 1 V CA 0.000 62.326 62.300 0.044 0.000 1.235 1 V CB 0.000 31.842 31.823 0.032 0.000 1.184 2 V N 5.288 125.232 119.914 0.049 0.000 2.509 2 V HA 0.739 4.859 4.120 -0.001 0.000 0.284 2 V C 1.605 177.728 176.094 0.049 0.000 1.047 2 V CA 0.918 63.246 62.300 0.047 0.000 0.952 2 V CB 0.829 32.679 31.823 0.045 0.000 0.988 2 V HN 2.422 nan 8.190 nan 0.000 0.469 3 G N 3.426 112.255 108.800 0.048 0.000 2.198 3 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.260 3 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.260 3 G C 0.448 175.388 174.900 0.066 0.000 1.025 3 G CA 0.180 45.312 45.100 0.053 0.000 0.769 3 G HN 1.318 nan 8.290 nan 0.000 0.507 4 G N -1.245 107.593 108.800 0.063 0.000 2.583 4 G HA2 0.932 4.892 3.960 -0.001 0.000 0.280 4 G HA3 0.932 4.892 3.960 -0.001 0.000 0.280 4 G C 0.124 175.068 174.900 0.073 0.000 1.376 4 G CA 0.509 45.655 45.100 0.077 0.000 1.043 4 G HN 1.427 nan 8.290 nan 0.000 0.538 5 T N -2.697 111.906 114.554 0.082 0.000 2.903 5 T HA 0.522 4.872 4.350 -0.001 0.000 0.299 5 T C -0.584 174.154 174.700 0.063 0.000 1.093 5 T CA -0.708 61.436 62.100 0.073 0.000 1.002 5 T CB 2.258 71.179 68.868 0.088 0.000 1.127 5 T HN 0.596 nan 8.240 nan 0.000 0.488 6 E N 0.949 121.182 120.200 0.055 0.000 2.415 6 E HA 0.426 4.775 4.350 -0.001 0.000 0.263 6 E C 0.294 176.951 176.600 0.094 0.000 0.995 6 E CA -0.552 55.883 56.400 0.058 0.000 0.915 6 E CB 0.427 30.168 29.700 0.069 0.000 0.951 6 E HN 0.869 nan 8.360 nan 0.000 0.449 7 A N 4.501 127.396 122.820 0.124 0.000 2.351 7 A HA 0.073 4.393 4.320 -0.001 0.000 0.257 7 A C 0.110 177.786 177.584 0.154 0.000 1.087 7 A CA -0.372 51.770 52.037 0.175 0.000 0.798 7 A CB 0.737 19.911 19.000 0.289 0.000 1.033 7 A HN 0.807 nan 8.150 nan 0.000 0.488 8 Q N 0.713 120.521 119.800 0.013 0.000 2.392 8 Q HA 0.103 4.442 4.340 -0.001 0.000 0.262 8 Q C 0.382 176.306 176.000 -0.127 0.000 1.003 8 Q CA -0.322 55.441 55.803 -0.067 0.000 0.888 8 Q CB 0.377 29.030 28.738 -0.142 0.000 1.260 8 Q HN 0.701 nan 8.270 nan 0.000 0.435 9 R N 3.278 123.610 120.500 -0.280 0.000 2.526 9 R HA -0.218 4.122 4.340 -0.001 0.000 0.319 9 R C -0.497 175.710 176.300 -0.154 0.000 0.888 9 R CA 1.271 57.077 56.100 -0.489 0.000 1.127 9 R CB -0.550 29.536 30.300 -0.357 0.000 0.888 9 R HN 0.884 nan 8.270 nan 0.000 0.410 10 N N 1.820 120.496 118.700 -0.040 0.000 2.716 10 N HA -0.268 4.472 4.740 -0.001 0.000 0.250 10 N C 0.254 175.730 175.510 -0.056 0.000 1.033 10 N CA 1.012 54.126 53.050 0.106 0.000 0.727 10 N CB -0.733 37.983 38.487 0.382 0.000 0.950 10 N HN 0.749 nan 8.380 nan 0.000 0.541 11 S N -2.521 113.047 115.700 -0.220 0.000 2.562 11 S HA 0.004 4.474 4.470 -0.001 0.000 0.221 11 S C 0.085 174.181 174.600 -0.840 0.000 0.975 11 S CA -0.042 57.817 58.200 -0.568 0.000 0.918 11 S CB -0.128 62.620 63.200 -0.754 0.000 0.772 11 S HN 0.523 nan 8.310 nan 0.000 0.531 12 W N 2.196 123.406 121.300 -0.150 0.000 2.104 12 W HA 0.428 5.087 4.660 -0.001 0.000 0.291 12 W C -2.197 174.307 176.519 -0.024 0.000 0.936 12 W CA -2.001 55.239 57.345 -0.174 0.000 1.856 12 W CB 0.998 30.321 29.460 -0.229 0.000 2.036 12 W HN 0.046 nan 8.180 nan 0.000 0.393 13 P HA -0.194 nan 4.420 nan 0.000 0.226 13 P C 1.341 178.739 177.300 0.164 0.000 1.146 13 P CA 1.673 64.851 63.100 0.130 0.000 0.773 13 P CB 0.235 31.959 31.700 0.040 0.000 0.772 14 S N -2.171 113.653 115.700 0.207 0.000 2.524 14 S HA 0.024 4.493 4.470 -0.001 0.000 0.216 14 S C 1.075 175.806 174.600 0.220 0.000 0.987 14 S CA -0.374 57.945 58.200 0.198 0.000 0.909 14 S CB -0.668 62.654 63.200 0.204 0.000 0.781 14 S HN 0.065 nan 8.310 nan 0.000 0.521 15 Q N 1.991 121.952 119.800 0.268 0.000 2.311 15 Q HA 0.466 4.806 4.340 -0.001 0.000 0.272 15 Q C -0.377 175.802 176.000 0.298 0.000 1.012 15 Q CA -0.203 55.757 55.803 0.262 0.000 0.891 15 Q CB 0.294 29.166 28.738 0.224 0.000 1.201 15 Q HN 0.625 nan 8.270 nan 0.000 0.391 16 I N -0.106 120.639 120.570 0.292 0.000 2.957 16 I HA 0.684 4.854 4.170 -0.001 0.000 0.310 16 I C -0.722 175.611 176.117 0.360 0.000 1.063 16 I CA -0.818 60.645 61.300 0.272 0.000 1.033 16 I CB 2.379 40.462 38.000 0.139 0.000 1.230 16 I HN 0.462 nan 8.210 nan 0.000 0.447 17 S N 3.525 119.334 115.700 0.181 0.000 2.433 17 S HA 0.677 5.147 4.470 -0.001 0.000 0.310 17 S C -0.892 173.722 174.600 0.024 0.000 1.097 17 S CA -0.564 57.696 58.200 0.100 0.000 1.103 17 S CB 0.645 63.687 63.200 -0.263 0.000 0.992 17 S HN 0.731 nan 8.310 nan 0.000 0.469 18 L N 5.762 126.973 121.223 -0.020 0.000 2.264 18 L HA 0.550 4.890 4.340 -0.001 0.000 0.289 18 L C -0.477 176.405 176.870 0.019 0.000 1.044 18 L CA 0.445 55.283 54.840 -0.004 0.000 0.807 18 L CB 1.010 43.041 42.059 -0.047 0.000 1.192 18 L HN 0.773 nan 8.230 nan 0.000 0.425 19 Q N 4.399 124.307 119.800 0.180 0.000 2.413 19 Q HA 0.511 4.850 4.340 -0.001 0.000 0.276 19 Q C -1.686 174.637 176.000 0.540 0.000 1.099 19 Q CA -0.777 55.184 55.803 0.265 0.000 0.814 19 Q CB 2.569 31.417 28.738 0.183 0.000 1.379 19 Q HN 0.651 nan 8.270 nan 0.000 0.436 20 Y N -2.105 118.400 120.300 0.341 0.000 2.536 20 Y HA 0.640 5.189 4.550 -0.001 0.000 0.347 20 Y C -0.751 175.102 175.900 -0.078 0.000 1.000 20 Y CA -1.450 56.714 58.100 0.106 0.000 1.051 20 Y CB 1.257 39.587 38.460 -0.216 0.000 1.259 20 Y HN 0.523 nan 8.280 nan 0.000 0.468 21 R N 1.693 121.941 120.500 -0.420 0.000 2.389 21 R HA 0.506 4.845 4.340 -0.001 0.000 0.295 21 R C -1.163 174.889 176.300 -0.412 0.000 1.075 21 R CA -0.074 55.469 56.100 -0.928 0.000 1.005 21 R CB 0.473 30.110 30.300 -1.105 0.000 0.987 21 R HN 0.868 nan 8.270 nan 0.000 0.452 22 S N 3.222 118.651 115.700 -0.453 0.000 2.718 22 S HA 0.429 4.898 4.470 -0.001 0.000 0.294 22 S C 0.399 174.862 174.600 -0.228 0.000 1.157 22 S CA -0.287 57.779 58.200 -0.222 0.000 1.121 22 S CB 1.574 64.650 63.200 -0.208 0.000 1.015 22 S HN 1.077 nan 8.310 nan 0.000 0.479 23 G N 3.495 112.187 108.800 -0.180 0.000 2.601 23 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.306 23 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.306 23 G C 0.853 175.628 174.900 -0.207 0.000 1.172 23 G CA 0.618 45.625 45.100 -0.154 0.000 0.966 23 G HN 1.507 nan 8.290 nan 0.000 0.542 24 S N 0.025 115.614 115.700 -0.185 0.000 2.593 24 S HA 0.628 5.098 4.470 -0.001 0.000 0.236 24 S C 0.619 175.088 174.600 -0.219 0.000 0.991 24 S CA 0.941 59.030 58.200 -0.185 0.000 0.963 24 S CB 0.265 63.403 63.200 -0.104 0.000 0.865 24 S HN 1.965 nan 8.310 nan 0.000 0.488 25 S N -0.312 115.216 115.700 -0.288 0.000 2.806 25 S HA 0.835 5.304 4.470 -0.001 0.000 0.315 25 S C -1.411 172.898 174.600 -0.485 0.000 1.127 25 S CA -1.008 57.047 58.200 -0.242 0.000 0.918 25 S CB 0.376 63.508 63.200 -0.113 0.000 1.240 25 S HN 0.474 nan 8.310 nan 0.000 0.552 26 W N -0.254 120.957 121.300 -0.149 0.000 2.736 26 W HA 0.749 5.408 4.660 -0.001 0.000 0.335 26 W C -0.334 176.034 176.519 -0.251 0.000 1.059 26 W CA -0.575 56.651 57.345 -0.200 0.000 1.226 26 W CB 2.144 31.528 29.460 -0.127 0.000 1.416 26 W HN 0.974 nan 8.180 nan 0.000 0.505 27 A N 2.350 125.039 122.820 -0.218 0.000 2.356 27 A HA 0.398 4.717 4.320 -0.001 0.000 0.310 27 A C -1.081 176.414 177.584 -0.148 0.000 1.075 27 A CA -0.672 51.203 52.037 -0.269 0.000 0.746 27 A CB 0.828 19.504 19.000 -0.539 0.000 1.221 27 A HN 0.713 nan 8.150 nan 0.000 0.443 28 H N 1.618 120.651 119.070 -0.062 0.000 2.848 28 H HA 0.219 4.775 4.556 -0.001 0.000 0.341 28 H C 0.341 175.757 175.328 0.147 0.000 1.060 28 H CA 1.756 57.813 56.048 0.014 0.000 1.444 28 H CB 1.436 31.158 29.762 -0.067 0.000 1.446 28 H HN 0.660 nan 8.280 nan 0.000 0.583 29 T N 3.290 117.659 114.554 -0.308 0.000 2.980 29 T HA 0.245 4.594 4.350 -0.001 0.000 0.252 29 T C -0.238 174.375 174.700 -0.145 0.000 0.962 29 T CA 0.329 62.445 62.100 0.027 0.000 0.932 29 T CB 0.061 69.146 68.868 0.362 0.000 1.188 29 T HN 0.609 nan 8.240 nan 0.000 0.500 30 c N 0.012 118.346 118.600 -0.442 0.000 3.318 30 c HA 0.805 5.375 4.570 -0.001 0.000 0.322 30 c C 0.698 174.780 174.090 -0.014 0.000 1.398 30 c CA -0.948 55.300 56.329 -0.134 0.000 1.339 30 c CB 1.247 43.696 42.510 -0.102 0.000 1.668 30 c HN 0.562 nan 8.230 nan 0.000 0.462 31 G N -0.341 108.559 108.800 0.167 0.000 2.552 31 G HA2 0.810 4.769 3.960 -0.001 0.000 0.318 31 G HA3 0.810 4.769 3.960 -0.001 0.000 0.318 31 G C -0.336 174.632 174.900 0.113 0.000 1.240 31 G CA 0.178 45.432 45.100 0.258 0.000 1.002 31 G HN 1.421 nan 8.290 nan 0.000 0.493 32 G N -2.185 106.693 108.800 0.130 0.000 2.559 32 G HA2 0.536 4.495 3.960 -0.001 0.000 0.291 32 G HA3 0.536 4.495 3.960 -0.001 0.000 0.291 32 G C -1.413 173.546 174.900 0.098 0.000 1.424 32 G CA -0.382 44.761 45.100 0.072 0.000 0.786 32 G HN 0.686 nan 8.290 nan 0.000 0.485 33 T N 0.690 115.291 114.554 0.078 0.000 2.841 33 T HA 0.452 4.802 4.350 -0.001 0.000 0.285 33 T C -0.585 174.175 174.700 0.101 0.000 0.991 33 T CA -0.346 61.811 62.100 0.095 0.000 0.966 33 T CB 1.610 70.517 68.868 0.065 0.000 0.962 33 T HN 0.569 nan 8.240 nan 0.000 0.438 34 L N 5.720 127.012 121.223 0.115 0.000 2.433 34 L HA 0.402 4.742 4.340 -0.001 0.000 0.275 34 L C 0.892 177.827 176.870 0.109 0.000 1.128 34 L CA 0.254 55.159 54.840 0.109 0.000 0.875 34 L CB -0.126 41.994 42.059 0.101 0.000 1.171 34 L HN 0.780 nan 8.230 nan 0.000 0.463 35 I N 0.863 121.504 120.570 0.119 0.000 4.187 35 I HA 0.405 4.574 4.170 -0.001 0.000 0.326 35 I C 0.439 176.616 176.117 0.100 0.000 1.302 35 I CA -0.151 61.206 61.300 0.094 0.000 1.196 35 I CB -0.000 38.037 38.000 0.062 0.000 1.095 35 I HN 0.402 nan 8.210 nan 0.000 0.411 36 R N 1.051 121.645 120.500 0.157 0.000 2.799 36 R HA 0.377 4.717 4.340 -0.001 0.000 0.270 36 R C 0.128 176.514 176.300 0.143 0.000 1.010 36 R CA -0.603 55.597 56.100 0.168 0.000 0.916 36 R CB 1.036 31.513 30.300 0.295 0.000 1.228 36 R HN 0.069 nan 8.270 nan 0.000 0.469 37 Q N 0.827 120.689 119.800 0.103 0.000 2.291 37 Q HA -0.128 4.212 4.340 -0.001 0.000 0.206 37 Q C 0.594 176.611 176.000 0.029 0.000 0.976 37 Q CA 1.510 57.348 55.803 0.058 0.000 0.875 37 Q CB 0.150 28.912 28.738 0.039 0.000 0.927 37 Q HN 0.424 nan 8.270 nan 0.000 0.450 38 N N -1.833 116.884 118.700 0.028 0.000 2.299 38 N HA 0.035 4.775 4.740 -0.001 0.000 0.246 38 N C -1.357 173.988 175.510 -0.274 0.000 1.254 38 N CA -0.157 52.816 53.050 -0.128 0.000 0.879 38 N CB 0.026 38.393 38.487 -0.201 0.000 1.214 38 N HN 0.049 nan 8.380 nan 0.000 0.510 39 W N 0.192 121.484 121.300 -0.014 0.000 2.998 39 W HA 0.611 5.271 4.660 -0.001 0.000 0.335 39 W C -0.950 175.562 176.519 -0.013 0.000 1.110 39 W CA -0.762 56.570 57.345 -0.023 0.000 1.230 39 W CB 2.023 31.461 29.460 -0.037 0.000 1.405 39 W HN -0.317 nan 8.180 nan 0.000 0.493 40 V N 4.486 124.558 119.914 0.263 0.000 2.604 40 V HA 0.456 4.576 4.120 -0.001 0.000 0.305 40 V C -0.271 175.910 176.094 0.145 0.000 1.043 40 V CA -1.133 61.258 62.300 0.153 0.000 0.888 40 V CB 1.866 33.735 31.823 0.076 0.000 0.995 40 V HN 0.605 nan 8.190 nan 0.000 0.429 41 M N 4.283 123.942 119.600 0.098 0.000 2.180 41 M HA 0.622 5.102 4.480 -0.001 0.000 0.350 41 M C -0.377 175.936 176.300 0.023 0.000 1.125 41 M CA 0.421 55.762 55.300 0.068 0.000 1.031 41 M CB 1.421 34.056 32.600 0.058 0.000 1.623 41 M HN 0.829 nan 8.290 nan 0.000 0.451 42 T N 2.708 117.251 114.554 -0.018 0.000 2.654 42 T HA 0.815 5.164 4.350 -0.001 0.000 0.289 42 T C -1.464 173.142 174.700 -0.158 0.000 1.062 42 T CA -0.447 61.602 62.100 -0.084 0.000 1.041 42 T CB 1.425 70.222 68.868 -0.119 0.000 1.417 42 T HN 0.810 nan 8.240 nan 0.000 0.510 43 A N 0.452 123.119 122.820 -0.255 0.000 2.327 43 A HA 0.721 5.041 4.320 -0.001 0.000 0.283 43 A C 1.471 178.758 177.584 -0.496 0.000 1.127 43 A CA 0.241 52.053 52.037 -0.375 0.000 0.810 43 A CB 0.287 19.005 19.000 -0.471 0.000 1.066 43 A HN 1.158 nan 8.150 nan 0.000 0.492 44 A N 1.103 123.537 122.820 -0.645 0.000 1.933 44 A HA -0.166 4.154 4.320 -0.001 0.000 0.218 44 A C 1.800 178.946 177.584 -0.730 0.000 1.175 44 A CA 1.825 53.379 52.037 -0.804 0.000 0.628 44 A CB -1.023 17.146 19.000 -1.386 0.000 0.814 44 A HN 1.095 nan 8.150 nan 0.000 0.444 45 H N -1.781 116.844 119.070 -0.742 0.000 2.521 45 H HA -0.074 4.482 4.556 -0.001 0.000 0.286 45 H C 1.819 177.105 175.328 -0.069 0.000 1.034 45 H CA 1.359 57.295 56.048 -0.186 0.000 1.278 45 H CB -0.791 28.997 29.762 0.044 0.000 1.386 45 H HN 0.417 nan 8.280 nan 0.000 0.567 46 c N 1.506 119.791 118.600 -0.525 0.000 2.432 46 c HA -0.022 4.547 4.570 -0.001 0.000 0.280 46 c C 2.376 176.352 174.090 -0.190 0.000 1.353 46 c CA 0.898 57.024 56.329 -0.339 0.000 1.766 46 c CB -0.627 41.643 42.510 -0.400 0.000 1.924 46 c HN 0.676 nan 8.230 nan 0.000 0.509 47 V N -3.040 116.748 119.914 -0.210 0.000 3.043 47 V HA 0.285 4.405 4.120 -0.001 0.000 0.357 47 V C 0.858 177.005 176.094 0.089 0.000 1.372 47 V CA 0.379 62.596 62.300 -0.139 0.000 1.214 47 V CB -0.569 31.054 31.823 -0.333 0.000 1.224 47 V HN 0.186 nan 8.190 nan 0.000 0.507 48 D N 1.756 122.239 120.400 0.140 0.000 2.144 48 D HA -0.038 4.602 4.640 -0.001 0.000 0.199 48 D C 1.212 177.618 176.300 0.177 0.000 0.984 48 D CA 1.033 55.159 54.000 0.209 0.000 0.834 48 D CB 0.144 41.104 40.800 0.267 0.000 0.955 48 D HN 0.526 nan 8.370 nan 0.000 0.465 49 R N 1.228 121.833 120.500 0.174 0.000 2.490 49 R HA 0.174 4.513 4.340 -0.001 0.000 0.280 49 R C 0.278 176.664 176.300 0.144 0.000 1.077 49 R CA -0.071 56.096 56.100 0.112 0.000 1.065 49 R CB 0.734 31.045 30.300 0.020 0.000 1.003 49 R HN 0.053 nan 8.270 nan 0.000 0.470 50 E N 3.933 124.172 120.200 0.064 0.000 2.110 50 E HA 0.074 4.424 4.350 -0.001 0.000 0.300 50 E C -0.190 176.379 176.600 -0.051 0.000 1.278 50 E CA 0.038 56.473 56.400 0.060 0.000 1.365 50 E CB 0.060 29.789 29.700 0.049 0.000 1.283 50 E HN 0.287 nan 8.360 nan 0.000 0.490 51 L N 0.062 121.166 121.223 -0.198 0.000 2.416 51 L HA 0.364 4.703 4.340 -0.001 0.000 0.263 51 L C 0.715 177.281 176.870 -0.506 0.000 1.065 51 L CA -0.849 53.714 54.840 -0.463 0.000 0.798 51 L CB 1.106 42.686 42.059 -0.798 0.000 1.267 51 L HN -0.001 nan 8.230 nan 0.000 0.467 52 T N 1.068 115.395 114.554 -0.378 0.000 2.728 52 T HA 0.473 4.823 4.350 -0.001 0.000 0.296 52 T C -0.666 173.971 174.700 -0.104 0.000 0.940 52 T CA -0.027 61.990 62.100 -0.138 0.000 1.013 52 T CB -0.106 68.728 68.868 -0.058 0.000 0.912 52 T HN 0.088 nan 8.240 nan 0.000 0.484 53 F N 2.955 123.061 119.950 0.261 0.000 2.492 53 F HA 0.664 5.190 4.527 -0.001 0.000 0.327 53 F C 0.730 176.672 175.800 0.236 0.000 1.079 53 F CA -1.213 56.960 58.000 0.289 0.000 0.967 53 F CB 1.586 40.679 39.000 0.154 0.000 1.169 53 F HN 0.431 nan 8.300 nan 0.000 0.472 54 R N 0.374 121.086 120.500 0.353 0.000 2.837 54 R HA 0.909 5.249 4.340 -0.001 0.000 0.271 54 R C -2.348 173.963 176.300 0.019 0.000 0.993 54 R CA -0.936 55.175 56.100 0.020 0.000 0.931 54 R CB 1.778 31.802 30.300 -0.461 0.000 1.206 54 R HN 0.432 nan 8.270 nan 0.000 0.474 55 V N 2.017 121.912 119.914 -0.032 0.000 2.495 55 V HA 0.429 4.548 4.120 -0.001 0.000 0.298 55 V C -0.678 175.361 176.094 -0.092 0.000 1.031 55 V CA -0.737 61.542 62.300 -0.034 0.000 0.871 55 V CB 1.972 33.784 31.823 -0.019 0.000 0.988 55 V HN 0.577 nan 8.190 nan 0.000 0.432 56 V N 5.784 125.630 119.914 -0.114 0.000 2.409 56 V HA 0.539 4.659 4.120 -0.001 0.000 0.291 56 V C -0.075 175.934 176.094 -0.142 0.000 1.020 56 V CA -0.601 61.554 62.300 -0.242 0.000 0.848 56 V CB 1.734 33.374 31.823 -0.305 0.000 0.990 56 V HN 0.730 nan 8.190 nan 0.000 0.430 57 V N 1.622 121.444 119.914 -0.153 0.000 2.975 57 V HA 0.986 5.105 4.120 -0.001 0.000 0.318 57 V C 1.033 177.102 176.094 -0.042 0.000 1.077 57 V CA 0.051 62.332 62.300 -0.032 0.000 1.000 57 V CB 1.119 32.938 31.823 -0.007 0.000 1.066 57 V HN 1.511 nan 8.190 nan 0.000 0.452 58 G N 0.944 109.786 108.800 0.071 0.000 2.225 58 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.267 58 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.267 58 G C -0.016 174.921 174.900 0.062 0.000 1.024 58 G CA 0.736 45.890 45.100 0.089 0.000 0.784 58 G HN 1.371 nan 8.290 nan 0.000 0.507 59 E N -1.143 119.141 120.200 0.140 0.000 2.283 59 E HA 0.675 5.024 4.350 -0.001 0.000 0.271 59 E C 0.777 177.654 176.600 0.462 0.000 1.031 59 E CA -0.607 55.896 56.400 0.171 0.000 0.868 59 E CB 0.898 30.599 29.700 0.002 0.000 1.094 59 E HN 0.390 nan 8.360 nan 0.000 0.401 60 H N 1.940 121.184 119.070 0.290 0.000 1.855 60 H HA 0.319 4.875 4.556 -0.001 0.000 0.178 60 H C -0.647 174.934 175.328 0.422 0.000 0.923 60 H CA 0.015 56.279 56.048 0.359 0.000 0.993 60 H CB 0.386 30.241 29.762 0.154 0.000 1.078 60 H HN 0.392 nan 8.280 nan 0.000 0.349 61 N N 1.544 120.337 118.700 0.155 0.000 2.444 61 N HA 0.110 4.849 4.740 -0.001 0.000 0.262 61 N C 0.711 176.221 175.510 -0.001 0.000 0.974 61 N CA -0.077 53.009 53.050 0.060 0.000 0.933 61 N CB 1.108 39.635 38.487 0.067 0.000 1.137 61 N HN 0.417 nan 8.380 nan 0.000 0.498 62 L N 3.039 124.203 121.223 -0.098 0.000 2.191 62 L HA -0.128 4.212 4.340 -0.001 0.000 0.212 62 L C 0.428 177.247 176.870 -0.084 0.000 1.103 62 L CA 1.247 55.960 54.840 -0.211 0.000 0.769 62 L CB -0.136 41.726 42.059 -0.327 0.000 0.908 62 L HN 0.552 nan 8.230 nan 0.000 0.438 63 N N -1.292 117.388 118.700 -0.033 0.000 2.282 63 N HA 0.163 4.903 4.740 -0.001 0.000 0.240 63 N C -0.602 174.914 175.510 0.009 0.000 1.182 63 N CA -0.108 52.937 53.050 -0.008 0.000 0.874 63 N CB 0.754 39.239 38.487 -0.003 0.000 1.126 63 N HN 0.266 nan 8.380 nan 0.000 0.516 64 Q N 0.113 119.924 119.800 0.017 0.000 2.379 64 Q HA 0.276 4.615 4.340 -0.001 0.000 0.278 64 Q C -1.402 174.619 176.000 0.035 0.000 1.068 64 Q CA -0.992 54.828 55.803 0.027 0.000 0.816 64 Q CB 1.779 30.538 28.738 0.034 0.000 1.387 64 Q HN 0.068 nan 8.270 nan 0.000 0.413 65 N N 1.162 119.881 118.700 0.032 0.000 2.468 65 N HA -0.016 4.723 4.740 -0.001 0.000 0.265 65 N C -0.397 175.127 175.510 0.022 0.000 1.199 65 N CA 0.735 53.805 53.050 0.033 0.000 0.928 65 N CB 0.646 39.148 38.487 0.026 0.000 1.059 65 N HN 0.534 nan 8.380 nan 0.000 0.467 66 D N 2.467 122.874 120.400 0.011 0.000 2.389 66 D HA 0.138 4.777 4.640 -0.001 0.000 0.206 66 D C 0.821 177.071 176.300 -0.083 0.000 1.055 66 D CA 0.634 54.622 54.000 -0.021 0.000 0.856 66 D CB 0.145 40.942 40.800 -0.006 0.000 0.957 66 D HN 0.806 nan 8.370 nan 0.000 0.509 67 G N 1.644 110.409 108.800 -0.059 0.000 2.148 67 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.254 67 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.254 67 G C 0.988 175.815 174.900 -0.122 0.000 0.981 67 G CA 1.251 46.309 45.100 -0.069 0.000 0.670 67 G HN 0.413 nan 8.290 nan 0.000 0.528 68 T N -2.965 111.486 114.554 -0.172 0.000 3.087 68 T HA 0.453 4.802 4.350 -0.001 0.000 0.283 68 T C 0.348 174.966 174.700 -0.136 0.000 0.956 68 T CA 0.511 62.476 62.100 -0.225 0.000 0.894 68 T CB 0.841 69.363 68.868 -0.576 0.000 1.160 68 T HN 0.326 nan 8.240 nan 0.000 0.532 69 E N 1.939 122.055 120.200 -0.141 0.000 2.383 69 E HA 0.506 4.856 4.350 -0.001 0.000 0.264 69 E C -0.282 176.135 176.600 -0.304 0.000 1.050 69 E CA -0.004 56.236 56.400 -0.267 0.000 0.896 69 E CB 0.592 30.049 29.700 -0.404 0.000 0.982 69 E HN 0.435 nan 8.360 nan 0.000 0.424 70 Q N 1.429 120.982 119.800 -0.412 0.000 2.347 70 Q HA 0.405 4.744 4.340 -0.001 0.000 0.271 70 Q C -1.363 174.355 176.000 -0.471 0.000 1.064 70 Q CA -0.719 54.916 55.803 -0.281 0.000 0.800 70 Q CB 1.655 30.324 28.738 -0.115 0.000 1.304 70 Q HN 0.508 nan 8.270 nan 0.000 0.438 71 Y N 0.482 120.725 120.300 -0.094 0.000 2.352 71 Y HA 0.667 5.216 4.550 -0.001 0.000 0.339 71 Y C -0.337 175.484 175.900 -0.131 0.000 0.992 71 Y CA -0.881 57.128 58.100 -0.151 0.000 1.100 71 Y CB 1.935 40.269 38.460 -0.210 0.000 1.192 71 Y HN 0.347 nan 8.280 nan 0.000 0.458 72 V N 2.237 122.145 119.914 -0.011 0.000 2.932 72 V HA 0.813 4.933 4.120 -0.001 0.000 0.307 72 V C -0.157 175.915 176.094 -0.037 0.000 1.147 72 V CA -0.571 61.714 62.300 -0.026 0.000 0.951 72 V CB 2.013 33.815 31.823 -0.035 0.000 1.031 72 V HN 0.901 nan 8.190 nan 0.000 0.426 73 G N 3.296 112.084 108.800 -0.020 0.000 2.572 73 G HA2 0.490 4.450 3.960 -0.001 0.000 0.261 73 G HA3 0.490 4.450 3.960 -0.001 0.000 0.261 73 G C -0.690 174.215 174.900 0.008 0.000 1.197 73 G CA -0.336 44.772 45.100 0.014 0.000 0.870 73 G HN 0.903 nan 8.290 nan 0.000 0.548 74 V N 1.199 121.145 119.914 0.054 0.000 2.333 74 V HA 0.170 4.289 4.120 -0.001 0.000 0.274 74 V C 1.116 177.220 176.094 0.016 0.000 1.028 74 V CA -0.179 62.137 62.300 0.027 0.000 0.851 74 V CB 1.081 32.960 31.823 0.093 0.000 1.000 74 V HN 1.002 nan 8.190 nan 0.000 0.456 75 Q N 4.290 124.058 119.800 -0.054 0.000 2.212 75 Q HA 0.106 4.446 4.340 -0.001 0.000 0.199 75 Q C 0.772 176.746 176.000 -0.043 0.000 0.950 75 Q CA 0.996 56.767 55.803 -0.052 0.000 0.863 75 Q CB 0.475 29.153 28.738 -0.101 0.000 0.944 75 Q HN 0.666 nan 8.270 nan 0.000 0.465 76 K N 0.115 120.471 120.400 -0.073 0.000 2.523 76 K HA 0.425 4.745 4.320 -0.001 0.000 0.257 76 K C -1.768 174.835 176.600 0.005 0.000 0.932 76 K CA -0.505 55.766 56.287 -0.026 0.000 0.812 76 K CB 1.561 34.037 32.500 -0.040 0.000 1.326 76 K HN 0.042 nan 8.250 nan 0.000 0.433 77 I N 3.928 124.532 120.570 0.057 0.000 2.389 77 I HA 0.296 4.465 4.170 -0.001 0.000 0.288 77 I C -0.846 175.342 176.117 0.118 0.000 0.999 77 I CA -1.148 60.197 61.300 0.074 0.000 1.129 77 I CB 1.978 40.009 38.000 0.051 0.000 1.288 77 I HN 0.224 nan 8.210 nan 0.000 0.444 78 V N 7.468 127.482 119.914 0.167 0.000 2.304 78 V HA 0.299 4.419 4.120 -0.001 0.000 0.278 78 V C 0.166 176.421 176.094 0.268 0.000 1.018 78 V CA -0.637 61.778 62.300 0.192 0.000 0.814 78 V CB 1.475 33.391 31.823 0.156 0.000 1.021 78 V HN 0.393 nan 8.190 nan 0.000 0.440 79 V N 3.784 123.837 119.914 0.232 0.000 2.686 79 V HA 0.278 4.398 4.120 -0.001 0.000 0.295 79 V C 0.644 176.900 176.094 0.269 0.000 1.057 79 V CA -0.735 61.691 62.300 0.211 0.000 1.012 79 V CB 1.272 33.186 31.823 0.152 0.000 1.006 79 V HN 0.808 nan 8.190 nan 0.000 0.477 80 H N 7.216 126.283 119.070 -0.006 0.000 3.034 80 H HA 0.026 4.581 4.556 -0.001 0.000 0.324 80 H C -1.451 173.859 175.328 -0.030 0.000 1.015 80 H CA -1.038 54.826 56.048 -0.306 0.000 1.429 80 H CB 1.594 30.987 29.762 -0.615 0.000 1.429 80 H HN 0.407 nan 8.280 nan 0.000 0.585 81 P HA -0.174 nan 4.420 nan 0.000 0.221 81 P C 0.510 177.905 177.300 0.159 0.000 1.145 81 P CA 1.241 64.300 63.100 -0.068 0.000 0.795 81 P CB 0.094 31.659 31.700 -0.224 0.000 0.775 82 Y N -2.404 117.958 120.300 0.103 0.000 2.457 82 Y HA 0.136 4.686 4.550 -0.001 0.000 0.263 82 Y C 1.321 177.193 175.900 -0.046 0.000 1.164 82 Y CA -1.762 56.226 58.100 -0.185 0.000 1.274 82 Y CB -0.974 36.943 38.460 -0.905 0.000 1.097 82 Y HN 0.075 nan 8.280 nan 0.000 0.523 83 W N 3.065 124.458 121.300 0.156 0.000 2.264 83 W HA 0.084 4.744 4.660 -0.000 0.000 0.331 83 W C -0.569 176.010 176.519 0.100 0.000 1.364 83 W CA 0.316 57.749 57.345 0.148 0.000 1.253 83 W CB 0.592 30.124 29.460 0.120 0.000 1.215 83 W HN 0.039 nan 8.180 nan 0.000 0.561 84 N N 4.163 122.373 118.700 -0.816 0.000 2.491 84 N HA 0.047 4.786 4.740 -0.001 0.000 0.274 84 N C 0.610 175.288 175.510 -1.387 0.000 1.023 84 N CA -0.160 52.393 53.050 -0.828 0.000 0.902 84 N CB 1.628 39.874 38.487 -0.402 0.000 1.267 84 N HN 0.485 nan 8.380 nan 0.000 0.503 85 T N 1.223 115.088 114.554 -1.148 0.000 2.897 85 T HA -0.093 4.257 4.350 -0.001 0.000 0.271 85 T C 0.426 174.885 174.700 -0.401 0.000 1.084 85 T CA 1.418 63.114 62.100 -0.673 0.000 1.123 85 T CB -0.023 68.792 68.868 -0.089 0.000 0.865 85 T HN 0.466 nan 8.240 nan 0.000 0.496 86 D N 0.720 120.910 120.400 -0.351 0.000 2.349 86 D HA 0.075 4.714 4.640 -0.001 0.000 0.224 86 D C 0.339 176.497 176.300 -0.236 0.000 1.029 86 D CA 0.484 54.350 54.000 -0.223 0.000 0.879 86 D CB 0.131 40.832 40.800 -0.166 0.000 0.906 86 D HN 0.375 nan 8.370 nan 0.000 0.528 87 D N 0.446 120.645 120.400 -0.335 0.000 2.714 87 D HA -0.001 4.638 4.640 -0.001 0.000 0.264 87 D C 0.880 177.012 176.300 -0.280 0.000 1.231 87 D CA -0.330 53.513 54.000 -0.260 0.000 0.802 87 D CB 0.591 41.270 40.800 -0.201 0.000 1.319 87 D HN -0.243 nan 8.370 nan 0.000 0.528 88 V N 2.119 121.880 119.914 -0.255 0.000 2.626 88 V HA -0.104 4.015 4.120 -0.001 0.000 0.252 88 V C 2.059 178.065 176.094 -0.148 0.000 1.067 88 V CA 2.375 64.622 62.300 -0.087 0.000 1.081 88 V CB -0.178 31.589 31.823 -0.093 0.000 0.686 88 V HN 0.501 nan 8.190 nan 0.000 0.468 89 A N -0.480 122.162 122.820 -0.296 0.000 2.172 89 A HA 0.151 4.470 4.320 -0.001 0.000 0.216 89 A C 2.248 179.791 177.584 -0.069 0.000 1.154 89 A CA 1.441 53.334 52.037 -0.240 0.000 0.701 89 A CB -0.559 18.301 19.000 -0.233 0.000 0.789 89 A HN 0.785 nan 8.150 nan 0.000 0.465 90 A N -1.392 121.401 122.820 -0.045 0.000 2.119 90 A HA 0.446 4.766 4.320 -0.001 0.000 0.216 90 A C 1.628 179.189 177.584 -0.038 0.000 1.152 90 A CA 1.444 53.484 52.037 0.006 0.000 0.708 90 A CB -0.823 18.210 19.000 0.055 0.000 0.805 90 A HN 2.006 nan 8.150 nan 0.000 0.460 91 G N -1.963 106.849 108.800 0.020 0.000 2.508 91 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.220 91 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.220 91 G C 0.175 175.138 174.900 0.104 0.000 1.287 91 G CA -0.013 45.048 45.100 -0.064 0.000 0.916 91 G HN 1.137 nan 8.290 nan 0.000 0.574 92 Y N -1.253 119.117 120.300 0.118 0.000 4.079 92 Y HA -0.153 4.396 4.550 -0.001 0.000 0.223 92 Y C 0.824 176.671 175.900 -0.089 0.000 1.155 92 Y CA 1.047 59.080 58.100 -0.111 0.000 1.805 92 Y CB -1.834 36.594 38.460 -0.054 0.000 1.571 92 Y HN 0.757 nan 8.280 nan 0.000 0.654 93 D N 1.437 121.818 120.400 -0.032 0.000 2.558 93 D HA 0.389 5.028 4.640 -0.001 0.000 0.221 93 D C -0.190 175.867 176.300 -0.405 0.000 1.143 93 D CA 0.221 54.024 54.000 -0.328 0.000 1.010 93 D CB -0.103 40.620 40.800 -0.129 0.000 1.068 93 D HN 0.293 nan 8.370 nan 0.000 0.511 94 I N 1.332 121.630 120.570 -0.454 0.000 2.842 94 I HA 0.675 4.844 4.170 -0.001 0.000 0.297 94 I C -1.960 174.038 176.117 -0.198 0.000 1.380 94 I CA -0.651 60.437 61.300 -0.353 0.000 1.018 94 I CB 1.660 39.356 38.000 -0.508 0.000 1.311 94 I HN 0.249 nan 8.210 nan 0.000 0.439 95 A N 7.227 130.025 122.820 -0.037 0.000 2.594 95 A HA 0.801 5.120 4.320 -0.001 0.000 0.295 95 A C -2.121 175.562 177.584 0.166 0.000 1.071 95 A CA -0.582 51.527 52.037 0.119 0.000 0.685 95 A CB 1.852 20.825 19.000 -0.044 0.000 1.285 95 A HN 0.571 nan 8.150 nan 0.000 0.405 96 L N 1.715 123.073 121.223 0.224 0.000 2.341 96 L HA 0.551 4.891 4.340 -0.001 0.000 0.278 96 L C -1.022 176.035 176.870 0.311 0.000 1.005 96 L CA -0.537 54.437 54.840 0.223 0.000 0.818 96 L CB 1.620 43.707 42.059 0.046 0.000 1.259 96 L HN 0.600 nan 8.230 nan 0.000 0.418 97 L N 3.762 125.151 121.223 0.277 0.000 2.298 97 L HA 0.527 4.866 4.340 -0.001 0.000 0.284 97 L C -0.003 176.825 176.870 -0.070 0.000 1.013 97 L CA -0.493 54.406 54.840 0.097 0.000 0.824 97 L CB 1.638 43.698 42.059 0.000 0.000 1.221 97 L HN 0.571 nan 8.230 nan 0.000 0.418 98 R N 3.882 124.111 120.500 -0.451 0.000 2.234 98 R HA 0.495 4.834 4.340 -0.001 0.000 0.324 98 R C -0.713 175.284 176.300 -0.506 0.000 1.054 98 R CA -0.515 54.947 56.100 -1.064 0.000 0.912 98 R CB 0.646 30.173 30.300 -1.288 0.000 1.030 98 R HN 0.592 nan 8.270 nan 0.000 0.455 99 L N 4.082 125.044 121.223 -0.433 0.000 2.395 99 L HA 0.228 4.567 4.340 -0.001 0.000 0.269 99 L C 1.568 178.316 176.870 -0.203 0.000 1.133 99 L CA -0.332 54.371 54.840 -0.228 0.000 0.812 99 L CB 1.224 43.188 42.059 -0.157 0.000 1.125 99 L HN 0.832 nan 8.230 nan 0.000 0.452 100 A N 2.314 125.061 122.820 -0.121 0.000 1.978 100 A HA -0.105 4.214 4.320 -0.001 0.000 0.220 100 A C 0.773 178.308 177.584 -0.082 0.000 1.170 100 A CA 1.379 53.362 52.037 -0.089 0.000 0.636 100 A CB -0.148 18.825 19.000 -0.045 0.000 0.810 100 A HN 0.795 nan 8.150 nan 0.000 0.448 101 Q N -1.652 118.102 119.800 -0.077 0.000 2.456 101 Q HA 0.555 4.895 4.340 -0.001 0.000 0.283 101 Q C -0.825 175.136 176.000 -0.065 0.000 1.084 101 Q CA -0.346 55.421 55.803 -0.060 0.000 0.801 101 Q CB 2.012 30.730 28.738 -0.034 0.000 1.434 101 Q HN 0.163 nan 8.270 nan 0.000 0.419 102 S N 0.529 116.200 115.700 -0.049 0.000 2.548 102 S HA 0.397 4.866 4.470 -0.001 0.000 0.277 102 S C 0.030 174.618 174.600 -0.020 0.000 1.315 102 S CA -0.729 57.450 58.200 -0.035 0.000 1.050 102 S CB 0.350 63.540 63.200 -0.017 0.000 0.918 102 S HN 0.446 nan 8.310 nan 0.000 0.497 103 V N 1.977 121.883 119.914 -0.013 0.000 3.083 103 V HA 0.516 4.636 4.120 -0.001 0.000 0.306 103 V C 0.379 176.477 176.094 0.006 0.000 1.077 103 V CA -0.629 61.667 62.300 -0.006 0.000 1.073 103 V CB 0.608 32.428 31.823 -0.005 0.000 1.081 103 V HN 0.692 nan 8.190 nan 0.000 0.474 104 T N 4.394 118.953 114.554 0.009 0.000 2.771 104 T HA 0.527 4.877 4.350 -0.001 0.000 0.291 104 T C -0.049 174.664 174.700 0.022 0.000 0.954 104 T CA -0.181 61.928 62.100 0.015 0.000 1.045 104 T CB 0.362 69.239 68.868 0.016 0.000 0.917 104 T HN 0.567 nan 8.240 nan 0.000 0.484 105 L N 5.003 126.239 121.223 0.020 0.000 2.349 105 L HA 0.486 4.826 4.340 -0.001 0.000 0.275 105 L C 0.576 177.454 176.870 0.013 0.000 1.115 105 L CA -0.528 54.325 54.840 0.021 0.000 0.820 105 L CB 0.313 42.382 42.059 0.017 0.000 1.135 105 L HN 0.783 nan 8.230 nan 0.000 0.445 106 N N -0.797 117.908 118.700 0.008 0.000 3.526 106 N HA 0.150 4.890 4.740 -0.001 0.000 0.328 106 N C 0.108 175.561 175.510 -0.095 0.000 1.601 106 N CA -0.512 52.526 53.050 -0.021 0.000 0.834 106 N CB 0.249 38.752 38.487 0.027 0.000 1.983 106 N HN 0.208 nan 8.380 nan 0.000 0.579 107 S N -1.372 114.192 115.700 -0.227 0.000 2.440 107 S HA -0.082 4.387 4.470 -0.001 0.000 0.238 107 S C 0.501 174.736 174.600 -0.608 0.000 1.010 107 S CA 1.274 59.180 58.200 -0.491 0.000 0.972 107 S CB -0.650 62.084 63.200 -0.776 0.000 0.774 107 S HN 0.547 nan 8.310 nan 0.000 0.501 108 Y N -0.071 120.219 120.300 -0.017 0.000 2.445 108 Y HA 0.445 4.995 4.550 -0.001 0.000 0.247 108 Y C 0.141 176.051 175.900 0.016 0.000 1.129 108 Y CA -0.486 57.611 58.100 -0.006 0.000 1.251 108 Y CB 0.665 39.122 38.460 -0.004 0.000 1.176 108 Y HN -0.039 nan 8.280 nan 0.000 0.522 109 V N 2.032 122.013 119.914 0.112 0.000 2.419 109 V HA 0.428 4.548 4.120 -0.001 0.000 0.287 109 V C -0.697 175.428 176.094 0.053 0.000 1.017 109 V CA -0.716 61.638 62.300 0.090 0.000 0.844 109 V CB 1.395 33.264 31.823 0.077 0.000 1.011 109 V HN -0.004 nan 8.190 nan 0.000 0.429 110 Q N 3.203 123.041 119.800 0.062 0.000 2.456 110 Q HA 0.624 4.964 4.340 -0.001 0.000 0.283 110 Q C -0.969 175.075 176.000 0.074 0.000 1.084 110 Q CA -0.777 55.056 55.803 0.050 0.000 0.801 110 Q CB 3.312 32.068 28.738 0.029 0.000 1.434 110 Q HN 0.583 nan 8.270 nan 0.000 0.419 111 L N 0.651 121.914 121.223 0.066 0.000 2.397 111 L HA 0.449 4.789 4.340 -0.001 0.000 0.271 111 L C 0.974 177.900 176.870 0.094 0.000 1.148 111 L CA -0.486 54.401 54.840 0.078 0.000 0.825 111 L CB 0.500 42.597 42.059 0.064 0.000 1.117 111 L HN 0.639 nan 8.230 nan 0.000 0.456 112 G N 1.963 110.828 108.800 0.109 0.000 2.415 112 G HA2 0.426 4.386 3.960 -0.001 0.000 0.269 112 G HA3 0.426 4.386 3.960 -0.001 0.000 0.269 112 G C -0.383 174.577 174.900 0.100 0.000 1.209 112 G CA -0.403 44.776 45.100 0.132 0.000 0.835 112 G HN 0.327 nan 8.290 nan 0.000 0.534 113 V N 3.154 123.136 119.914 0.113 0.000 2.498 113 V HA 0.297 4.416 4.120 -0.001 0.000 0.279 113 V C 0.480 176.602 176.094 0.046 0.000 1.048 113 V CA -0.344 62.002 62.300 0.077 0.000 0.967 113 V CB 0.961 32.839 31.823 0.091 0.000 0.988 113 V HN 0.476 nan 8.190 nan 0.000 0.473 114 L N 6.962 128.188 121.223 0.005 0.000 2.334 114 L HA 0.560 4.900 4.340 -0.001 0.000 0.275 114 L C -1.953 174.860 176.870 -0.095 0.000 1.036 114 L CA -1.764 53.047 54.840 -0.047 0.000 0.807 114 L CB 1.928 43.971 42.059 -0.025 0.000 1.231 114 L HN 0.453 nan 8.230 nan 0.000 0.438 115 P HA 0.189 nan 4.420 nan 0.000 0.274 115 P C -0.847 176.394 177.300 -0.099 0.000 1.246 115 P CA -0.551 62.418 63.100 -0.219 0.000 0.795 115 P CB 0.636 32.042 31.700 -0.491 0.000 1.006 116 R N 0.217 120.683 120.500 -0.056 0.000 2.643 116 R HA 0.368 4.707 4.340 -0.001 0.000 0.270 116 R C 0.494 176.779 176.300 -0.025 0.000 1.061 116 R CA -0.332 55.751 56.100 -0.028 0.000 1.107 116 R CB 0.084 30.376 30.300 -0.012 0.000 0.999 116 R HN 0.562 nan 8.270 nan 0.000 0.460 117 A N 1.576 124.386 122.820 -0.016 0.000 2.565 117 A HA 0.310 4.629 4.320 -0.001 0.000 0.237 117 A C 1.388 178.962 177.584 -0.017 0.000 1.053 117 A CA 0.811 52.840 52.037 -0.014 0.000 0.755 117 A CB -0.408 18.587 19.000 -0.008 0.000 0.980 117 A HN 0.953 nan 8.150 nan 0.000 0.506 118 G N 1.797 110.582 108.800 -0.025 0.000 2.205 118 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.261 118 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.261 118 G C 0.520 175.414 174.900 -0.011 0.000 0.980 118 G CA 0.588 45.672 45.100 -0.027 0.000 0.632 118 G HN 1.283 nan 8.290 nan 0.000 0.533 119 T N 2.343 116.899 114.554 0.004 0.000 2.902 119 T HA 0.466 4.815 4.350 -0.001 0.000 0.301 119 T C 0.386 175.120 174.700 0.057 0.000 1.012 119 T CA 0.445 62.567 62.100 0.036 0.000 1.151 119 T CB 1.017 69.923 68.868 0.063 0.000 0.946 119 T HN 0.257 nan 8.240 nan 0.000 0.542 120 I N 3.853 124.448 120.570 0.042 0.000 2.465 120 I HA 0.353 4.522 4.170 -0.001 0.000 0.291 120 I C 0.148 176.273 176.117 0.014 0.000 1.014 120 I CA -0.920 60.398 61.300 0.029 0.000 1.093 120 I CB 1.618 39.619 38.000 0.000 0.000 1.267 120 I HN 0.508 nan 8.210 nan 0.000 0.431 121 L N 4.482 125.695 121.223 -0.017 0.000 2.397 121 L HA 0.428 4.767 4.340 -0.001 0.000 0.271 121 L C 0.945 177.781 176.870 -0.057 0.000 1.148 121 L CA -0.312 54.480 54.840 -0.080 0.000 0.825 121 L CB 0.900 42.854 42.059 -0.176 0.000 1.117 121 L HN 0.721 nan 8.230 nan 0.000 0.456 122 A N 2.817 125.604 122.820 -0.056 0.000 2.425 122 A HA 0.106 4.426 4.320 -0.001 0.000 0.242 122 A C 0.150 177.702 177.584 -0.052 0.000 1.077 122 A CA -0.349 51.664 52.037 -0.041 0.000 0.781 122 A CB 0.004 18.983 19.000 -0.034 0.000 1.020 122 A HN 0.806 nan 8.150 nan 0.000 0.494 123 N N 0.661 119.337 118.700 -0.042 0.000 2.353 123 N HA -0.050 4.689 4.740 -0.001 0.000 0.248 123 N C 0.531 176.009 175.510 -0.054 0.000 1.240 123 N CA 1.476 54.496 53.050 -0.050 0.000 0.862 123 N CB -0.014 38.445 38.487 -0.046 0.000 1.086 123 N HN 0.780 nan 8.380 nan 0.000 0.453 124 N N 0.268 118.928 118.700 -0.067 0.000 2.776 124 N HA -0.214 4.525 4.740 -0.001 0.000 0.249 124 N C -1.380 174.085 175.510 -0.074 0.000 1.111 124 N CA 0.923 53.933 53.050 -0.067 0.000 0.711 124 N CB -1.306 37.161 38.487 -0.034 0.000 1.065 124 N HN 0.438 nan 8.380 nan 0.000 0.556 125 S N 1.125 116.764 115.700 -0.101 0.000 2.564 125 S HA 0.294 4.764 4.470 -0.001 0.000 0.278 125 S C -2.240 172.279 174.600 -0.134 0.000 1.333 125 S CA -0.685 57.452 58.200 -0.106 0.000 1.048 125 S CB 1.055 64.167 63.200 -0.146 0.000 0.900 125 S HN 0.204 nan 8.310 nan 0.000 0.505 126 P HA 0.267 nan 4.420 nan 0.000 0.271 126 P C -0.940 176.347 177.300 -0.022 0.000 1.233 126 P CA -0.135 62.972 63.100 0.012 0.000 0.764 126 P CB -0.064 31.774 31.700 0.229 0.000 0.825 127 c N 3.850 122.326 118.600 -0.207 0.000 3.171 127 c HA 0.573 5.142 4.570 -0.001 0.000 0.308 127 c C -0.856 173.116 174.090 -0.196 0.000 1.334 127 c CA -0.448 55.833 56.329 -0.080 0.000 1.473 127 c CB 1.536 43.921 42.510 -0.208 0.000 1.866 127 c HN 0.503 nan 8.230 nan 0.000 0.465 128 Y N 0.818 121.160 120.300 0.069 0.000 2.391 128 Y HA 0.664 5.214 4.550 -0.001 0.000 0.341 128 Y C -0.011 175.815 175.900 -0.123 0.000 0.965 128 Y CA -0.498 57.606 58.100 0.007 0.000 1.067 128 Y CB 1.407 39.864 38.460 -0.005 0.000 1.199 128 Y HN 0.654 nan 8.280 nan 0.000 0.450 129 I N 3.575 124.161 120.570 0.027 0.000 2.428 129 I HA 0.595 4.765 4.170 -0.001 0.000 0.296 129 I C -0.555 175.510 176.117 -0.086 0.000 0.985 129 I CA -0.167 61.128 61.300 -0.010 0.000 1.260 129 I CB 1.078 39.148 38.000 0.115 0.000 1.389 129 I HN 0.777 nan 8.210 nan 0.000 0.484 130 T N 2.694 117.152 114.554 -0.160 0.000 2.906 130 T HA 0.940 5.289 4.350 -0.001 0.000 0.295 130 T C -0.375 174.212 174.700 -0.188 0.000 1.061 130 T CA -0.549 61.389 62.100 -0.269 0.000 1.000 130 T CB 1.859 70.413 68.868 -0.522 0.000 1.103 130 T HN 1.088 nan 8.240 nan 0.000 0.486 131 G N -0.155 108.473 108.800 -0.287 0.000 2.321 131 G HA2 0.354 4.314 3.960 -0.001 0.000 0.298 131 G HA3 0.354 4.314 3.960 -0.001 0.000 0.298 131 G C -1.166 173.556 174.900 -0.296 0.000 1.385 131 G CA -0.863 44.103 45.100 -0.223 0.000 0.856 131 G HN 0.679 nan 8.290 nan 0.000 0.584 132 W N 1.080 122.338 121.300 -0.070 0.000 3.102 132 W HA 0.370 5.029 4.660 -0.001 0.000 0.401 132 W C 1.209 177.648 176.519 -0.133 0.000 1.070 132 W CA -0.108 57.123 57.345 -0.190 0.000 1.921 132 W CB 0.827 30.002 29.460 -0.474 0.000 1.118 132 W HN 0.841 nan 8.180 nan 0.000 0.647 133 G N 1.104 110.006 108.800 0.168 0.000 2.712 133 G HA2 0.228 4.187 3.960 -0.001 0.000 0.258 133 G HA3 0.228 4.187 3.960 -0.001 0.000 0.258 133 G C 0.180 175.151 174.900 0.120 0.000 1.241 133 G CA -0.645 44.558 45.100 0.172 0.000 0.923 133 G HN -0.035 nan 8.290 nan 0.000 0.548 134 L N -0.038 121.256 121.223 0.118 0.000 2.559 134 L HA 0.003 4.343 4.340 -0.001 0.000 0.282 134 L C 1.988 178.902 176.870 0.072 0.000 1.232 134 L CA 0.542 55.437 54.840 0.092 0.000 0.885 134 L CB 0.330 42.443 42.059 0.090 0.000 1.131 134 L HN 0.789 nan 8.230 nan 0.000 0.498 135 T N -0.781 113.810 114.554 0.062 0.000 3.107 135 T HA 0.173 4.522 4.350 -0.001 0.000 0.249 135 T C 0.686 175.414 174.700 0.047 0.000 1.096 135 T CA -0.115 62.016 62.100 0.051 0.000 1.012 135 T CB 0.163 69.058 68.868 0.045 0.000 0.977 135 T HN 0.483 nan 8.240 nan 0.000 0.527 136 R N 0.467 120.997 120.500 0.049 0.000 2.680 136 R HA 0.402 4.741 4.340 -0.001 0.000 0.269 136 R C -1.003 175.325 176.300 0.048 0.000 1.026 136 R CA -0.572 55.555 56.100 0.044 0.000 0.889 136 R CB 1.034 31.356 30.300 0.038 0.000 1.241 136 R HN 0.088 nan 8.270 nan 0.000 0.463 137 T N 2.146 116.726 114.554 0.043 0.000 2.908 137 T HA 0.009 4.359 4.350 -0.001 0.000 0.301 137 T C 0.632 175.358 174.700 0.044 0.000 1.019 137 T CA 0.613 62.740 62.100 0.045 0.000 1.152 137 T CB -0.202 68.688 68.868 0.037 0.000 0.966 137 T HN 0.642 nan 8.240 nan 0.000 0.540 138 N N 0.516 119.247 118.700 0.051 0.000 2.714 138 N HA -0.187 4.552 4.740 -0.001 0.000 0.250 138 N C 0.766 176.305 175.510 0.049 0.000 1.117 138 N CA 0.442 53.522 53.050 0.049 0.000 0.719 138 N CB -0.769 37.742 38.487 0.040 0.000 1.081 138 N HN 0.779 nan 8.380 nan 0.000 0.557 139 G N -0.098 108.734 108.800 0.053 0.000 2.829 139 G HA2 0.471 4.430 3.960 -0.001 0.000 0.173 139 G HA3 0.471 4.430 3.960 -0.001 0.000 0.173 139 G C -0.177 174.759 174.900 0.060 0.000 1.476 139 G CA 0.081 45.212 45.100 0.052 0.000 1.072 139 G HN 0.314 nan 8.290 nan 0.000 0.577 140 Q N -1.186 118.651 119.800 0.061 0.000 2.451 140 Q HA 0.603 4.942 4.340 -0.001 0.000 0.281 140 Q C -0.871 175.174 176.000 0.075 0.000 1.099 140 Q CA -0.901 54.943 55.803 0.067 0.000 0.806 140 Q CB 1.758 30.530 28.738 0.056 0.000 1.419 140 Q HN 0.361 nan 8.270 nan 0.000 0.427 141 L N 1.332 122.607 121.223 0.086 0.000 2.499 141 L HA 0.294 4.633 4.340 -0.001 0.000 0.281 141 L C 0.406 177.322 176.870 0.078 0.000 1.234 141 L CA -0.065 54.829 54.840 0.090 0.000 0.839 141 L CB 0.254 42.362 42.059 0.081 0.000 1.104 141 L HN 0.856 nan 8.230 nan 0.000 0.500 142 A N 1.937 124.815 122.820 0.097 0.000 2.322 142 A HA 0.254 4.573 4.320 -0.001 0.000 0.269 142 A C 0.662 178.330 177.584 0.140 0.000 1.094 142 A CA -0.337 51.759 52.037 0.098 0.000 0.807 142 A CB 0.829 19.874 19.000 0.075 0.000 1.047 142 A HN 0.892 nan 8.150 nan 0.000 0.487 143 Q N -0.184 119.677 119.800 0.102 0.000 2.123 143 Q HA 0.004 4.344 4.340 -0.001 0.000 0.196 143 Q C 0.478 176.571 176.000 0.156 0.000 0.958 143 Q CA 1.458 57.316 55.803 0.091 0.000 0.841 143 Q CB -0.050 28.716 28.738 0.046 0.000 0.915 143 Q HN 0.927 nan 8.270 nan 0.000 0.455 144 T N -1.244 113.363 114.554 0.088 0.000 2.925 144 T HA 0.444 4.794 4.350 -0.001 0.000 0.285 144 T C -0.224 174.367 174.700 -0.182 0.000 1.021 144 T CA -0.931 61.129 62.100 -0.067 0.000 1.042 144 T CB 1.575 70.336 68.868 -0.178 0.000 1.037 144 T HN -0.007 nan 8.240 nan 0.000 0.481 145 L N 2.674 123.623 121.223 -0.457 0.000 2.559 145 L HA 0.197 4.537 4.340 -0.001 0.000 0.274 145 L C 0.082 176.732 176.870 -0.367 0.000 1.205 145 L CA 0.792 55.147 54.840 -0.808 0.000 0.907 145 L CB -0.083 41.569 42.059 -0.679 0.000 1.153 145 L HN 0.625 nan 8.230 nan 0.000 0.490 146 Q N 4.608 124.196 119.800 -0.353 0.000 2.248 146 Q HA 0.478 4.818 4.340 -0.001 0.000 0.263 146 Q C -1.042 174.888 176.000 -0.116 0.000 1.007 146 Q CA -0.571 55.148 55.803 -0.141 0.000 0.877 146 Q CB 2.014 30.702 28.738 -0.083 0.000 1.315 146 Q HN 0.754 nan 8.270 nan 0.000 0.454 147 Q N -0.920 118.880 119.800 -0.000 0.000 2.379 147 Q HA 0.871 5.211 4.340 -0.001 0.000 0.278 147 Q C -1.789 174.309 176.000 0.164 0.000 1.068 147 Q CA -1.107 54.723 55.803 0.046 0.000 0.816 147 Q CB 2.239 31.047 28.738 0.116 0.000 1.387 147 Q HN 0.536 nan 8.270 nan 0.000 0.413 148 A N 1.769 124.714 122.820 0.207 0.000 2.455 148 A HA 0.500 4.820 4.320 -0.001 0.000 0.300 148 A C -2.095 175.590 177.584 0.169 0.000 1.040 148 A CA -0.643 51.517 52.037 0.204 0.000 0.697 148 A CB 1.323 20.387 19.000 0.107 0.000 1.265 148 A HN 0.706 nan 8.150 nan 0.000 0.407 149 Y N 2.804 123.053 120.300 -0.085 0.000 2.480 149 Y HA 0.549 5.098 4.550 -0.001 0.000 0.341 149 Y C -0.730 175.029 175.900 -0.234 0.000 1.031 149 Y CA -0.396 57.415 58.100 -0.482 0.000 1.295 149 Y CB 0.368 38.594 38.460 -0.390 0.000 1.162 149 Y HN 0.474 nan 8.280 nan 0.000 0.523 150 L N 10.084 130.949 121.223 -0.598 0.000 2.454 150 L HA 0.375 4.715 4.340 -0.001 0.000 0.258 150 L C -2.519 174.038 176.870 -0.521 0.000 1.025 150 L CA -2.092 52.502 54.840 -0.409 0.000 0.901 150 L CB 1.430 43.399 42.059 -0.150 0.000 1.210 150 L HN 0.530 nan 8.230 nan 0.000 0.457 151 P HA 0.041 nan 4.420 nan 0.000 0.269 151 P C 0.161 177.321 177.300 -0.234 0.000 1.209 151 P CA -0.041 62.794 63.100 -0.441 0.000 0.776 151 P CB 0.555 32.059 31.700 -0.327 0.000 0.876 152 T N -0.646 113.792 114.554 -0.194 0.000 2.898 152 T HA 0.299 4.649 4.350 -0.001 0.000 0.301 152 T C -0.055 174.595 174.700 -0.084 0.000 1.049 152 T CA -0.474 61.548 62.100 -0.130 0.000 1.095 152 T CB 0.161 68.947 68.868 -0.137 0.000 0.976 152 T HN 0.072 nan 8.240 nan 0.000 0.539 153 V N 3.767 123.650 119.914 -0.053 0.000 2.407 153 V HA 0.321 4.440 4.120 -0.001 0.000 0.291 153 V C 0.050 176.103 176.094 -0.068 0.000 1.018 153 V CA -1.067 61.190 62.300 -0.071 0.000 0.842 153 V CB 1.064 32.855 31.823 -0.054 0.000 0.996 153 V HN 1.152 nan 8.190 nan 0.000 0.426 154 D N 2.958 123.312 120.400 -0.075 0.000 2.363 154 D HA -0.058 4.581 4.640 -0.001 0.000 0.240 154 D C 1.105 177.399 176.300 -0.010 0.000 1.236 154 D CA -0.185 53.800 54.000 -0.025 0.000 0.927 154 D CB 0.652 41.444 40.800 -0.014 0.000 1.150 154 D HN 0.453 nan 8.370 nan 0.000 0.458 155 Y N 1.040 121.308 120.300 -0.053 0.000 2.114 155 Y HA -0.266 4.283 4.550 -0.001 0.000 0.282 155 Y C 2.464 178.338 175.900 -0.042 0.000 1.165 155 Y CA 2.889 60.967 58.100 -0.037 0.000 1.148 155 Y CB -0.735 37.710 38.460 -0.026 0.000 0.972 155 Y HN 0.502 nan 8.280 nan 0.000 0.504 156 A N 0.370 123.151 122.820 -0.065 0.000 1.892 156 A HA -0.219 4.101 4.320 -0.001 0.000 0.218 156 A C 2.336 179.781 177.584 -0.231 0.000 1.188 156 A CA 2.320 54.271 52.037 -0.144 0.000 0.631 156 A CB -1.168 17.814 19.000 -0.031 0.000 0.822 156 A HN 0.592 nan 8.150 nan 0.000 0.447 157 I N -1.371 119.054 120.570 -0.241 0.000 2.233 157 I HA -0.235 3.934 4.170 -0.001 0.000 0.243 157 I C 2.658 178.461 176.117 -0.523 0.000 1.093 157 I CA 1.064 62.132 61.300 -0.386 0.000 1.380 157 I CB -0.515 37.218 38.000 -0.446 0.000 1.067 157 I HN 0.511 nan 8.210 nan 0.000 0.413 158 c N 1.059 119.432 118.600 -0.379 0.000 2.413 158 c HA -0.131 4.439 4.570 -0.001 0.000 0.277 158 c C 3.089 177.154 174.090 -0.043 0.000 1.265 158 c CA 1.648 57.876 56.329 -0.169 0.000 1.752 158 c CB -1.062 41.431 42.510 -0.028 0.000 1.998 158 c HN 0.641 nan 8.230 nan 0.000 0.489 159 S N 0.498 116.033 115.700 -0.276 0.000 2.631 159 S HA 0.100 4.570 4.470 -0.001 0.000 0.217 159 S C 0.589 175.120 174.600 -0.115 0.000 0.958 159 S CA 0.450 58.500 58.200 -0.251 0.000 0.920 159 S CB -0.623 62.145 63.200 -0.721 0.000 0.776 159 S HN 0.777 nan 8.310 nan 0.000 0.517 160 S N 1.739 117.398 115.700 -0.068 0.000 2.593 160 S HA 0.301 4.771 4.470 -0.001 0.000 0.269 160 S C 1.421 176.073 174.600 0.086 0.000 1.334 160 S CA -0.080 58.125 58.200 0.007 0.000 1.015 160 S CB 1.124 64.337 63.200 0.022 0.000 0.912 160 S HN 0.522 nan 8.310 nan 0.000 0.541 161 S N 1.428 117.164 115.700 0.060 0.000 2.383 161 S HA -0.193 4.277 4.470 -0.001 0.000 0.229 161 S C 1.892 176.514 174.600 0.035 0.000 1.030 161 S CA 1.372 59.599 58.200 0.046 0.000 1.002 161 S CB -1.486 61.727 63.200 0.023 0.000 0.829 161 S HN 1.157 nan 8.310 nan 0.000 0.467 162 S N -0.386 115.349 115.700 0.059 0.000 2.481 162 S HA 0.135 4.605 4.470 -0.001 0.000 0.231 162 S C 1.082 175.584 174.600 -0.164 0.000 0.996 162 S CA -0.016 58.157 58.200 -0.045 0.000 0.942 162 S CB -0.585 62.586 63.200 -0.050 0.000 0.768 162 S HN 0.676 nan 8.310 nan 0.000 0.520 163 Y N -0.650 119.597 120.300 -0.087 0.000 2.955 163 Y HA 0.369 4.919 4.550 -0.001 0.000 0.238 163 Y C 1.479 177.275 175.900 -0.174 0.000 0.940 163 Y CA -0.397 57.627 58.100 -0.128 0.000 1.389 163 Y CB -0.232 38.219 38.460 -0.016 0.000 1.100 163 Y HN 0.146 nan 8.280 nan 0.000 0.558 164 W N 0.425 121.843 121.300 0.196 0.000 3.211 164 W HA 0.317 4.976 4.660 -0.001 0.000 0.292 164 W C 1.215 177.779 176.519 0.075 0.000 1.268 164 W CA 0.724 58.141 57.345 0.121 0.000 1.702 164 W CB -0.059 29.483 29.460 0.137 0.000 1.092 164 W HN 0.653 nan 8.180 nan 0.000 0.643 165 G N 1.349 110.295 108.800 0.244 0.000 2.594 165 G HA2 -0.474 3.486 3.960 -0.001 0.000 0.297 165 G HA3 -0.474 3.486 3.960 -0.001 0.000 0.297 165 G C 1.167 176.146 174.900 0.131 0.000 1.273 165 G CA 1.254 46.436 45.100 0.138 0.000 0.974 165 G HN 0.444 nan 8.290 nan 0.000 0.552 166 S N -1.187 114.579 115.700 0.111 0.000 2.547 166 S HA 0.028 4.497 4.470 -0.001 0.000 0.235 166 S C 2.049 176.723 174.600 0.123 0.000 0.980 166 S CA 2.063 60.324 58.200 0.102 0.000 0.941 166 S CB -0.331 62.914 63.200 0.075 0.000 0.763 166 S HN 0.953 nan 8.310 nan 0.000 0.532 167 T N 1.706 116.367 114.554 0.179 0.000 2.915 167 T HA 0.095 4.444 4.350 -0.001 0.000 0.269 167 T C 0.676 175.460 174.700 0.139 0.000 1.071 167 T CA 0.724 62.921 62.100 0.162 0.000 1.132 167 T CB -0.197 68.863 68.868 0.321 0.000 0.878 167 T HN 0.278 nan 8.240 nan 0.000 0.479 168 V N 1.767 121.779 119.914 0.164 0.000 2.539 168 V HA 0.352 4.472 4.120 -0.001 0.000 0.292 168 V C 0.054 176.275 176.094 0.210 0.000 1.045 168 V CA -0.623 61.754 62.300 0.128 0.000 0.945 168 V CB 1.711 33.572 31.823 0.063 0.000 0.993 168 V HN 0.219 nan 8.190 nan 0.000 0.464 169 K N 2.427 122.942 120.400 0.191 0.000 2.306 169 K HA 0.382 4.702 4.320 -0.001 0.000 0.236 169 K C 0.521 177.187 176.600 0.110 0.000 1.013 169 K CA -0.796 55.597 56.287 0.177 0.000 0.857 169 K CB 1.141 33.655 32.500 0.022 0.000 1.214 169 K HN 0.462 nan 8.250 nan 0.000 0.449 170 N N 0.147 118.747 118.700 -0.166 0.000 2.520 170 N HA -0.111 4.629 4.740 -0.001 0.000 0.185 170 N C 0.907 176.327 175.510 -0.150 0.000 1.068 170 N CA 0.829 53.681 53.050 -0.330 0.000 0.911 170 N CB 0.160 38.316 38.487 -0.552 0.000 0.961 170 N HN 0.504 nan 8.380 nan 0.000 0.446 171 S N -1.242 114.388 115.700 -0.117 0.000 2.701 171 S HA 0.201 4.671 4.470 -0.001 0.000 0.220 171 S C 0.427 175.029 174.600 0.002 0.000 0.954 171 S CA -0.170 57.969 58.200 -0.101 0.000 0.936 171 S CB -0.220 62.869 63.200 -0.184 0.000 0.777 171 S HN 0.121 nan 8.310 nan 0.000 0.518 172 M N 0.746 120.357 119.600 0.017 0.000 2.690 172 M HA 0.572 5.052 4.480 -0.001 0.000 0.302 172 M C -1.403 174.932 176.300 0.057 0.000 1.234 172 M CA -0.832 54.494 55.300 0.043 0.000 0.853 172 M CB 2.546 35.151 32.600 0.010 0.000 1.748 172 M HN -0.140 nan 8.290 nan 0.000 0.469 173 V N 0.678 120.640 119.914 0.079 0.000 2.540 173 V HA 0.442 4.562 4.120 -0.001 0.000 0.302 173 V C -0.904 175.270 176.094 0.133 0.000 1.035 173 V CA -0.773 61.571 62.300 0.074 0.000 0.873 173 V CB 1.783 33.617 31.823 0.018 0.000 0.992 173 V HN 0.961 nan 8.190 nan 0.000 0.428 174 c N 3.803 122.451 118.600 0.081 0.000 2.358 174 c HA 0.963 5.533 4.570 -0.001 0.000 0.342 174 c C 0.495 174.656 174.090 0.118 0.000 1.234 174 c CA -0.471 55.925 56.329 0.111 0.000 1.969 174 c CB 0.674 43.235 42.510 0.085 0.000 2.346 174 c HN 1.054 nan 8.230 nan 0.000 0.525 175 A N 2.147 125.093 122.820 0.210 0.000 2.520 175 A HA 0.888 5.208 4.320 -0.001 0.000 0.298 175 A C 0.089 177.743 177.584 0.117 0.000 1.051 175 A CA 0.497 52.593 52.037 0.098 0.000 0.690 175 A CB 0.879 19.867 19.000 -0.020 0.000 1.281 175 A HN 2.400 nan 8.150 nan 0.000 0.402 176 G N 1.059 109.873 108.800 0.024 0.000 2.603 176 G HA2 0.407 4.366 3.960 -0.001 0.000 0.245 176 G HA3 0.407 4.366 3.960 -0.001 0.000 0.245 176 G C 1.453 176.400 174.900 0.078 0.000 1.195 176 G CA 1.528 46.645 45.100 0.028 0.000 0.953 176 G HN 2.864 nan 8.290 nan 0.000 0.566 177 G N -0.236 108.617 108.800 0.089 0.000 2.141 177 G HA2 -0.044 3.915 3.960 -0.001 0.000 0.242 177 G HA3 -0.044 3.915 3.960 -0.001 0.000 0.242 177 G C 0.801 175.721 174.900 0.033 0.000 0.982 177 G CA 1.458 46.608 45.100 0.083 0.000 0.662 177 G HN 2.277 nan 8.290 nan 0.000 0.527 178 D N 0.009 120.427 120.400 0.030 0.000 2.363 178 D HA 0.344 4.984 4.640 -0.001 0.000 0.226 178 D C 1.941 178.243 176.300 0.003 0.000 1.020 178 D CA 0.944 54.954 54.000 0.018 0.000 0.892 178 D CB -0.665 40.151 40.800 0.027 0.000 0.900 178 D HN 1.597 nan 8.370 nan 0.000 0.531 179 G N -0.874 107.924 108.800 -0.003 0.000 2.212 179 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.266 179 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.266 179 G C 0.942 175.845 174.900 0.004 0.000 0.978 179 G CA 0.531 45.624 45.100 -0.011 0.000 0.632 179 G HN 0.399 nan 8.290 nan 0.000 0.537 180 V N 0.093 120.017 119.914 0.017 0.000 2.911 180 V HA 0.335 4.455 4.120 -0.001 0.000 0.237 180 V C 1.391 177.507 176.094 0.035 0.000 1.156 180 V CA 1.403 63.718 62.300 0.026 0.000 1.180 180 V CB 0.138 31.980 31.823 0.031 0.000 0.932 180 V HN 0.395 nan 8.190 nan 0.000 0.483 181 R N 0.810 121.334 120.500 0.040 0.000 2.664 181 R HA 0.741 5.081 4.340 -0.001 0.000 0.286 181 R C -0.600 175.729 176.300 0.048 0.000 0.967 181 R CA 0.200 56.328 56.100 0.048 0.000 0.933 181 R CB 1.925 32.258 30.300 0.055 0.000 1.146 181 R HN 0.485 nan 8.270 nan 0.000 0.468 182 S N -0.376 115.357 115.700 0.055 0.000 2.645 182 S HA 0.431 4.901 4.470 -0.001 0.000 0.268 182 S C -0.438 174.197 174.600 0.059 0.000 1.110 182 S CA -0.876 57.360 58.200 0.060 0.000 0.823 182 S CB 0.755 63.988 63.200 0.054 0.000 1.091 182 S HN 0.730 nan 8.310 nan 0.000 0.466 183 G N -0.707 108.121 108.800 0.046 0.000 2.580 183 G HA2 0.613 4.572 3.960 -0.001 0.000 0.278 183 G HA3 0.613 4.572 3.960 -0.001 0.000 0.278 183 G C -0.258 174.661 174.900 0.031 0.000 1.212 183 G CA -0.189 44.929 45.100 0.029 0.000 0.939 183 G HN 1.255 nan 8.290 nan 0.000 0.513 184 c N -1.598 117.031 118.600 0.050 0.000 3.314 184 c HA 0.522 5.091 4.570 -0.001 0.000 0.344 184 c C -0.648 173.501 174.090 0.098 0.000 1.461 184 c CA -0.715 55.656 56.329 0.070 0.000 1.249 184 c CB 1.080 43.634 42.510 0.074 0.000 1.632 184 c HN 0.824 nan 8.230 nan 0.000 0.452 185 Q N 0.732 120.599 119.800 0.112 0.000 2.304 185 Q HA 0.406 4.745 4.340 -0.001 0.000 0.301 185 Q C 1.059 177.168 176.000 0.182 0.000 1.063 185 Q CA 2.235 58.125 55.803 0.145 0.000 0.947 185 Q CB 0.163 28.982 28.738 0.135 0.000 1.201 185 Q HN 1.515 nan 8.270 nan 0.000 0.389 186 G N 2.234 111.168 108.800 0.224 0.000 2.258 186 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.233 186 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.233 186 G C 0.540 175.659 174.900 0.365 0.000 1.006 186 G CA 0.196 45.492 45.100 0.328 0.000 0.620 186 G HN 0.638 nan 8.290 nan 0.000 0.511 187 D N 1.154 121.691 120.400 0.229 0.000 2.346 187 D HA 0.181 4.820 4.640 -0.001 0.000 0.206 187 D C 1.375 177.759 176.300 0.140 0.000 1.001 187 D CA 0.824 54.935 54.000 0.185 0.000 0.871 187 D CB 0.033 40.899 40.800 0.110 0.000 0.943 187 D HN 0.414 nan 8.370 nan 0.000 0.518 188 S N -0.130 115.648 115.700 0.130 0.000 2.599 188 S HA 0.230 4.700 4.470 -0.001 0.000 0.303 188 S C 1.626 176.221 174.600 -0.010 0.000 1.267 188 S CA 0.768 59.020 58.200 0.087 0.000 1.055 188 S CB 0.712 64.028 63.200 0.193 0.000 0.790 188 S HN 0.482 nan 8.310 nan 0.000 0.500 189 G N 2.097 110.861 108.800 -0.060 0.000 2.253 189 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.251 189 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.251 189 G C 0.456 175.355 174.900 -0.001 0.000 0.998 189 G CA 0.087 45.135 45.100 -0.087 0.000 0.621 189 G HN 1.179 nan 8.290 nan 0.000 0.524 190 G N 0.895 109.726 108.800 0.052 0.000 2.621 190 G HA2 0.630 4.590 3.960 -0.001 0.000 0.271 190 G HA3 0.630 4.590 3.960 -0.001 0.000 0.271 190 G C -1.908 173.008 174.900 0.027 0.000 1.236 190 G CA -0.248 44.890 45.100 0.063 0.000 0.958 190 G HN 0.392 nan 8.290 nan 0.000 0.512 191 P HA 0.306 nan 4.420 nan 0.000 0.279 191 P C -1.127 175.964 177.300 -0.349 0.000 1.252 191 P CA -0.510 62.425 63.100 -0.276 0.000 0.811 191 P CB 1.939 33.285 31.700 -0.590 0.000 1.035 192 L N 3.322 124.297 121.223 -0.413 0.000 2.342 192 L HA 0.381 4.721 4.340 -0.001 0.000 0.276 192 L C -0.444 176.221 176.870 -0.342 0.000 0.997 192 L CA -0.441 54.102 54.840 -0.494 0.000 0.838 192 L CB 0.315 41.791 42.059 -0.973 0.000 1.224 192 L HN 0.349 nan 8.230 nan 0.000 0.416 193 H N 4.357 123.383 119.070 -0.073 0.000 2.517 193 H HA 0.462 5.017 4.556 -0.001 0.000 0.317 193 H C -0.829 174.672 175.328 0.289 0.000 1.080 193 H CA -0.514 55.629 56.048 0.159 0.000 1.301 193 H CB 1.199 31.064 29.762 0.171 0.000 1.425 193 H HN 0.602 nan 8.280 nan 0.000 0.471 194 c N 3.722 122.564 118.600 0.403 0.000 2.626 194 c HA 0.180 4.750 4.570 -0.001 0.000 0.310 194 c C 0.237 174.359 174.090 0.052 0.000 1.191 194 c CA -0.980 55.448 56.329 0.165 0.000 1.517 194 c CB 1.508 43.887 42.510 -0.217 0.000 2.102 194 c HN 0.632 nan 8.230 nan 0.000 0.479 195 L N 3.495 124.602 121.223 -0.194 0.000 2.433 195 L HA 0.510 4.850 4.340 -0.001 0.000 0.275 195 L C -0.418 176.352 176.870 -0.167 0.000 1.128 195 L CA 0.717 55.300 54.840 -0.429 0.000 0.875 195 L CB 0.409 42.172 42.059 -0.493 0.000 1.171 195 L HN 0.573 nan 8.230 nan 0.000 0.463 196 V N 5.688 125.549 119.914 -0.088 0.000 2.488 196 V HA 0.365 4.485 4.120 -0.001 0.000 0.293 196 V C -0.187 175.901 176.094 -0.011 0.000 1.027 196 V CA -1.002 61.296 62.300 -0.004 0.000 0.862 196 V CB 1.285 33.179 31.823 0.119 0.000 1.008 196 V HN 0.816 nan 8.190 nan 0.000 0.428 197 N N 4.060 122.747 118.700 -0.022 0.000 2.714 197 N HA -0.211 4.528 4.740 -0.001 0.000 0.253 197 N C 1.260 176.758 175.510 -0.020 0.000 1.024 197 N CA 1.464 54.505 53.050 -0.015 0.000 0.726 197 N CB -0.852 37.636 38.487 0.000 0.000 0.908 197 N HN 1.570 nan 8.380 nan 0.000 0.542 198 G N -0.939 107.834 108.800 -0.043 0.000 2.189 198 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.267 198 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.267 198 G C -0.072 174.809 174.900 -0.031 0.000 0.975 198 G CA 0.836 45.913 45.100 -0.039 0.000 0.644 198 G HN 0.568 nan 8.290 nan 0.000 0.537 199 Q N -0.790 118.990 119.800 -0.033 0.000 2.333 199 Q HA 0.550 4.890 4.340 -0.001 0.000 0.267 199 Q C -1.036 174.973 176.000 0.015 0.000 1.012 199 Q CA -0.885 54.936 55.803 0.030 0.000 0.824 199 Q CB 1.430 30.202 28.738 0.058 0.000 1.290 199 Q HN 0.294 nan 8.270 nan 0.000 0.449 200 Y N 0.860 121.239 120.300 0.132 0.000 2.359 200 Y HA 0.393 4.943 4.550 -0.001 0.000 0.334 200 Y C 0.236 176.271 175.900 0.225 0.000 1.058 200 Y CA -0.022 58.208 58.100 0.216 0.000 1.244 200 Y CB 1.117 39.735 38.460 0.263 0.000 1.187 200 Y HN 0.585 nan 8.280 nan 0.000 0.510 201 A N 2.758 125.797 122.820 0.366 0.000 2.380 201 A HA 0.720 5.040 4.320 -0.001 0.000 0.315 201 A C -1.281 176.469 177.584 0.277 0.000 1.101 201 A CA -0.813 51.374 52.037 0.249 0.000 0.771 201 A CB 1.018 20.069 19.000 0.086 0.000 1.287 201 A HN 0.465 nan 8.150 nan 0.000 0.436 202 V N 3.485 123.471 119.914 0.119 0.000 2.338 202 V HA 0.137 4.256 4.120 -0.001 0.000 0.255 202 V C 0.834 176.903 176.094 -0.041 0.000 1.082 202 V CA 0.043 62.359 62.300 0.028 0.000 0.951 202 V CB -0.554 31.260 31.823 -0.015 0.000 1.102 202 V HN 0.998 nan 8.190 nan 0.000 0.489 203 H N 3.100 122.129 119.070 -0.068 0.000 2.544 203 H HA 0.244 4.799 4.556 -0.001 0.000 0.269 203 H C 1.099 176.372 175.328 -0.091 0.000 0.970 203 H CA 0.742 56.750 56.048 -0.067 0.000 1.219 203 H CB 1.265 30.975 29.762 -0.088 0.000 1.421 203 H HN 0.684 nan 8.280 nan 0.000 0.555 204 G N 0.319 109.088 108.800 -0.052 0.000 2.660 204 G HA2 0.450 4.409 3.960 -0.001 0.000 0.294 204 G HA3 0.450 4.409 3.960 -0.001 0.000 0.294 204 G C -1.420 173.521 174.900 0.068 0.000 1.369 204 G CA -0.365 44.721 45.100 -0.024 0.000 0.912 204 G HN -0.015 nan 8.290 nan 0.000 0.479 205 V N 1.099 121.119 119.914 0.176 0.000 2.378 205 V HA 0.351 4.470 4.120 -0.001 0.000 0.288 205 V C 0.404 176.615 176.094 0.195 0.000 1.016 205 V CA -0.686 61.690 62.300 0.126 0.000 0.840 205 V CB 1.434 33.262 31.823 0.007 0.000 0.994 205 V HN 0.823 nan 8.190 nan 0.000 0.431 206 T N 3.537 118.206 114.554 0.192 0.000 2.831 206 T HA 0.048 4.397 4.350 -0.001 0.000 0.291 206 T C 1.016 175.657 174.700 -0.098 0.000 0.981 206 T CA 0.896 62.932 62.100 -0.107 0.000 1.174 206 T CB 0.888 69.719 68.868 -0.061 0.000 0.929 206 T HN 0.828 nan 8.240 nan 0.000 0.532 207 S N 2.517 118.083 115.700 -0.224 0.000 3.066 207 S HA 0.477 4.947 4.470 -0.001 0.000 0.235 207 S C -0.101 174.548 174.600 0.081 0.000 0.995 207 S CA -0.374 57.846 58.200 0.033 0.000 0.835 207 S CB 0.215 63.447 63.200 0.054 0.000 0.814 207 S HN 0.684 nan 8.310 nan 0.000 0.594 208 F N 1.025 120.831 119.950 -0.240 0.000 2.711 208 F HA 0.810 5.337 4.527 -0.001 0.000 0.313 208 F C -0.830 174.874 175.800 -0.161 0.000 1.141 208 F CA -1.125 56.755 58.000 -0.200 0.000 0.941 208 F CB 1.365 40.240 39.000 -0.207 0.000 1.349 208 F HN 0.102 nan 8.300 nan 0.000 0.464 209 V N -1.632 118.429 119.914 0.245 0.000 3.156 209 V HA 0.752 4.871 4.120 -0.001 0.000 0.311 209 V C -0.173 176.265 176.094 0.573 0.000 1.208 209 V CA -0.749 61.739 62.300 0.312 0.000 1.063 209 V CB 0.896 32.816 31.823 0.162 0.000 1.098 209 V HN 1.174 nan 8.190 nan 0.000 0.452 210 S N -0.318 115.691 115.700 0.515 0.000 2.572 210 S HA 0.261 4.730 4.470 -0.001 0.000 0.279 210 S C 1.082 175.802 174.600 0.201 0.000 1.341 210 S CA -0.070 58.340 58.200 0.350 0.000 1.043 210 S CB 0.445 63.658 63.200 0.022 0.000 0.887 210 S HN 0.763 nan 8.310 nan 0.000 0.516 211 R N 2.650 123.244 120.500 0.156 0.000 2.237 211 R HA 0.026 4.366 4.340 -0.001 0.000 0.219 211 R C 1.535 177.864 176.300 0.048 0.000 1.080 211 R CA 0.968 57.121 56.100 0.088 0.000 0.995 211 R CB -0.328 30.010 30.300 0.063 0.000 0.875 211 R HN 0.662 nan 8.270 nan 0.000 0.462 212 L N -0.792 120.447 121.223 0.026 0.000 2.418 212 L HA 0.138 4.477 4.340 -0.001 0.000 0.218 212 L C 1.005 177.882 176.870 0.011 0.000 1.125 212 L CA 0.229 55.069 54.840 0.001 0.000 0.835 212 L CB 0.105 42.143 42.059 -0.036 0.000 0.953 212 L HN 0.244 nan 8.230 nan 0.000 0.454 213 G N -2.743 106.077 108.800 0.034 0.000 2.352 213 G HA2 0.017 3.977 3.960 -0.001 0.000 0.302 213 G HA3 0.017 3.977 3.960 -0.001 0.000 0.302 213 G C -0.214 174.720 174.900 0.057 0.000 1.370 213 G CA -0.417 44.707 45.100 0.039 0.000 0.918 213 G HN -0.195 nan 8.290 nan 0.000 0.610 214 c N 0.183 118.817 118.600 0.056 0.000 2.541 214 c HA 0.105 4.675 4.570 -0.001 0.000 0.282 214 c C 1.456 175.577 174.090 0.053 0.000 1.263 214 c CA 1.042 57.409 56.329 0.063 0.000 1.709 214 c CB -0.903 41.642 42.510 0.058 0.000 2.097 214 c HN 0.790 nan 8.230 nan 0.000 0.480 215 N N 1.406 120.128 118.700 0.036 0.000 2.602 215 N HA 0.299 5.038 4.740 -0.001 0.000 0.238 215 N C -1.257 174.255 175.510 0.002 0.000 1.084 215 N CA 0.308 53.373 53.050 0.025 0.000 0.952 215 N CB 0.587 39.089 38.487 0.025 0.000 1.244 215 N HN 0.244 nan 8.380 nan 0.000 0.512 216 V N 1.598 121.504 119.914 -0.013 0.000 2.487 216 V HA 0.267 4.387 4.120 -0.001 0.000 0.298 216 V C 0.328 176.366 176.094 -0.094 0.000 1.028 216 V CA -0.777 61.486 62.300 -0.061 0.000 0.860 216 V CB 1.769 33.538 31.823 -0.090 0.000 0.991 216 V HN 0.545 nan 8.190 nan 0.000 0.427 217 T N 5.533 120.023 114.554 -0.106 0.000 2.908 217 T HA 0.161 4.510 4.350 -0.001 0.000 0.301 217 T C 0.985 175.539 174.700 -0.244 0.000 1.019 217 T CA 0.291 62.310 62.100 -0.135 0.000 1.152 217 T CB -0.103 68.693 68.868 -0.120 0.000 0.966 217 T HN 0.767 nan 8.240 nan 0.000 0.540 218 R N 0.330 120.653 120.500 -0.296 0.000 3.951 218 R HA -0.128 4.211 4.340 -0.001 0.000 0.352 218 R C -0.376 175.643 176.300 -0.468 0.000 1.178 218 R CA 0.739 56.477 56.100 -0.604 0.000 0.949 218 R CB -0.778 28.990 30.300 -0.886 0.000 1.452 218 R HN 0.419 nan 8.270 nan 0.000 0.540 219 K N 0.503 120.733 120.400 -0.284 0.000 2.877 219 K HA 0.254 4.573 4.320 -0.001 0.000 0.176 219 K C -2.411 174.288 176.600 0.164 0.000 1.075 219 K CA -1.633 54.427 56.287 -0.380 0.000 0.939 219 K CB 1.465 33.658 32.500 -0.513 0.000 1.237 219 K HN 0.067 nan 8.250 nan 0.000 0.607 220 P HA -0.042 nan 4.420 nan 0.000 0.269 220 P C -0.120 177.378 177.300 0.330 0.000 1.217 220 P CA 0.082 63.379 63.100 0.328 0.000 0.783 220 P CB 0.428 32.316 31.700 0.313 0.000 0.898 221 T N 1.001 115.637 114.554 0.137 0.000 2.916 221 T HA 0.189 4.538 4.350 -0.001 0.000 0.303 221 T C 0.288 174.786 174.700 -0.336 0.000 1.025 221 T CA -0.065 61.963 62.100 -0.121 0.000 1.142 221 T CB 0.072 68.836 68.868 -0.173 0.000 0.947 221 T HN 0.106 nan 8.240 nan 0.000 0.544 222 V N 4.385 123.818 119.914 -0.801 0.000 2.435 222 V HA 0.573 4.693 4.120 -0.001 0.000 0.290 222 V C -0.543 175.004 176.094 -0.911 0.000 1.030 222 V CA -0.741 61.010 62.300 -0.916 0.000 0.881 222 V CB 0.776 31.500 31.823 -1.832 0.000 0.983 222 V HN 0.748 nan 8.190 nan 0.000 0.445 223 F N 0.664 120.429 119.950 -0.307 0.000 2.561 223 F HA 0.501 5.028 4.527 -0.001 0.000 0.321 223 F C 0.767 176.500 175.800 -0.111 0.000 1.065 223 F CA -0.868 57.031 58.000 -0.169 0.000 0.934 223 F CB 1.799 40.733 39.000 -0.110 0.000 1.215 223 F HN 0.298 nan 8.300 nan 0.000 0.471 224 T N 1.649 116.270 114.554 0.113 0.000 2.870 224 T HA 0.108 4.457 4.350 -0.001 0.000 0.300 224 T C 0.156 174.935 174.700 0.132 0.000 0.989 224 T CA -0.326 61.818 62.100 0.072 0.000 1.139 224 T CB 0.264 69.101 68.868 -0.053 0.000 0.920 224 T HN 0.458 nan 8.240 nan 0.000 0.537 225 R N 3.721 124.320 120.500 0.166 0.000 2.248 225 R HA 0.204 4.544 4.340 -0.001 0.000 0.337 225 R C 1.005 177.436 176.300 0.220 0.000 1.085 225 R CA -0.283 55.906 56.100 0.148 0.000 0.934 225 R CB -0.098 30.255 30.300 0.088 0.000 1.034 225 R HN 0.519 nan 8.270 nan 0.000 0.465 226 V N 3.096 123.100 119.914 0.151 0.000 2.332 226 V HA -0.299 3.821 4.120 -0.001 0.000 0.248 226 V C 2.184 178.369 176.094 0.151 0.000 1.055 226 V CA 2.353 64.748 62.300 0.158 0.000 1.038 226 V CB -0.472 31.378 31.823 0.045 0.000 0.651 226 V HN 0.948 nan 8.190 nan 0.000 0.450 227 S N 0.773 116.506 115.700 0.055 0.000 2.500 227 S HA -0.032 4.437 4.470 -0.001 0.000 0.239 227 S C 1.770 176.364 174.600 -0.010 0.000 0.989 227 S CA 1.068 59.275 58.200 0.011 0.000 0.951 227 S CB -0.344 62.847 63.200 -0.014 0.000 0.759 227 S HN 0.597 nan 8.310 nan 0.000 0.523 228 A N -0.317 122.476 122.820 -0.045 0.000 2.218 228 A HA 0.373 4.693 4.320 -0.001 0.000 0.209 228 A C 0.945 178.253 177.584 -0.460 0.000 1.168 228 A CA 0.111 51.978 52.037 -0.283 0.000 0.804 228 A CB -0.374 18.359 19.000 -0.444 0.000 0.834 228 A HN 0.635 nan 8.150 nan 0.000 0.482 229 Y N -1.190 119.152 120.300 0.069 0.000 2.641 229 Y HA 0.343 4.892 4.550 -0.001 0.000 0.248 229 Y C 1.477 177.492 175.900 0.192 0.000 1.170 229 Y CA -0.762 57.437 58.100 0.166 0.000 1.201 229 Y CB -0.050 38.521 38.460 0.185 0.000 1.232 229 Y HN 0.187 nan 8.280 nan 0.000 0.537 230 I N -0.950 119.729 120.570 0.183 0.000 2.163 230 I HA -0.326 3.843 4.170 -0.001 0.000 0.243 230 I C 2.088 178.261 176.117 0.094 0.000 1.085 230 I CA 1.533 62.901 61.300 0.112 0.000 1.347 230 I CB -0.332 37.694 38.000 0.043 0.000 1.044 230 I HN 0.139 nan 8.210 nan 0.000 0.408 231 S N -0.073 115.688 115.700 0.101 0.000 2.368 231 S HA -0.238 4.231 4.470 -0.001 0.000 0.225 231 S C 1.576 176.240 174.600 0.108 0.000 1.030 231 S CA 1.423 59.668 58.200 0.075 0.000 0.999 231 S CB -0.460 62.782 63.200 0.071 0.000 0.844 231 S HN 0.584 nan 8.310 nan 0.000 0.459 232 W N 2.302 123.624 121.300 0.036 0.000 2.355 232 W HA -0.083 4.577 4.660 -0.001 0.000 0.309 232 W C 1.707 178.207 176.519 -0.032 0.000 1.206 232 W CA 1.086 58.451 57.345 0.033 0.000 1.284 232 W CB -0.551 29.019 29.460 0.184 0.000 1.145 232 W HN 0.193 nan 8.180 nan 0.000 0.502 233 I N 1.043 121.625 120.570 0.020 0.000 2.163 233 I HA -0.412 3.758 4.170 -0.001 0.000 0.243 233 I C 2.165 178.038 176.117 -0.407 0.000 1.085 233 I CA 1.721 62.845 61.300 -0.294 0.000 1.347 233 I CB -0.824 37.146 38.000 -0.049 0.000 1.044 233 I HN 0.049 nan 8.210 nan 0.000 0.408 234 N N 0.997 119.558 118.700 -0.232 0.000 2.166 234 N HA -0.156 4.583 4.740 -0.001 0.000 0.186 234 N C 1.556 176.901 175.510 -0.274 0.000 1.019 234 N CA 1.186 54.099 53.050 -0.228 0.000 0.856 234 N CB -0.591 37.822 38.487 -0.123 0.000 0.993 234 N HN 0.359 nan 8.380 nan 0.000 0.426 235 N N 0.430 118.965 118.700 -0.275 0.000 2.188 235 N HA -0.058 4.682 4.740 -0.001 0.000 0.184 235 N C 1.828 177.115 175.510 -0.372 0.000 1.018 235 N CA 0.436 53.328 53.050 -0.262 0.000 0.858 235 N CB -0.382 37.986 38.487 -0.198 0.000 0.989 235 N HN 0.043 nan 8.380 nan 0.000 0.426 236 V N 1.590 121.137 119.914 -0.612 0.000 2.307 236 V HA -0.129 3.990 4.120 -0.001 0.000 0.245 236 V C 2.226 177.960 176.094 -0.601 0.000 1.045 236 V CA 1.118 63.016 62.300 -0.670 0.000 1.024 236 V CB -0.337 30.861 31.823 -1.040 0.000 0.651 236 V HN 0.207 nan 8.190 nan 0.000 0.449 237 I N 0.540 120.658 120.570 -0.753 0.000 2.286 237 I HA -0.215 3.955 4.170 -0.001 0.000 0.248 237 I C 2.582 178.548 176.117 -0.251 0.000 1.115 237 I CA 1.449 62.327 61.300 -0.704 0.000 1.392 237 I CB -0.534 37.021 38.000 -0.742 0.000 1.065 237 I HN 0.285 nan 8.210 nan 0.000 0.418 238 A N 0.320 123.005 122.820 -0.225 0.000 2.015 238 A HA -0.133 4.187 4.320 -0.001 0.000 0.219 238 A C 2.127 179.668 177.584 -0.071 0.000 1.163 238 A CA 1.741 53.709 52.037 -0.116 0.000 0.646 238 A CB -0.457 18.475 19.000 -0.114 0.000 0.806 238 A HN 0.509 nan 8.150 nan 0.000 0.448 239 S N -1.244 114.402 115.700 -0.090 0.000 2.574 239 S HA 0.368 4.838 4.470 -0.001 0.000 0.242 239 S C -0.009 174.599 174.600 0.014 0.000 0.982 239 S CA -0.525 57.651 58.200 -0.041 0.000 0.977 239 S CB -0.323 62.840 63.200 -0.062 0.000 0.814 239 S HN 0.523 nan 8.310 nan 0.000 0.464 240 N N 0.000 118.745 118.700 0.076 0.000 1.763 240 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 240 N CA 0.000 53.162 53.050 0.187 0.000 0.885 240 N CB 0.000 38.720 38.487 0.389 0.000 1.341 240 N HN 0.000 nan 8.380 nan 0.000 0.667