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 1mim_1_L DATA FIRST_RESID 1 DATA SEQUENCE QIVSTQSPAI MSASPGEKVT MTcSASSSRS YMQWYQQKPG TSPKRWIYDT DATA SEQUENCE SKLASGVPAR FSGSGSGTSY SLTISSMEAE DAATYYcHQR SSYTFGGGTK DATA SEQUENCE LEIKRTVAAP SVFIFPPSDE QLKSGTASVV cLLNNFYPRE AKVQWKVDNA DATA SEQUENCE LQSGNSQESV TEQDSKDSTY SLSSTLTLSK ADYEKHKVYA cEVTHQGLSS DATA SEQUENCE PVTKSFNRGE 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.011 176.000 0.018 0.000 1.003 1 Q CA 0.000 55.819 55.803 0.026 0.000 1.022 1 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 2 I N 1.484 122.059 120.570 0.009 0.000 2.371 2 I HA 0.235 4.400 4.170 -0.008 0.000 0.290 2 I C -0.557 175.569 176.117 0.014 0.000 1.028 2 I CA -0.375 60.926 61.300 0.002 0.000 1.345 2 I CB 1.270 39.255 38.000 -0.025 0.000 1.407 2 I HN -0.094 nan 8.210 nan 0.000 0.501 3 V N 6.428 126.357 119.914 0.025 0.000 2.370 3 V HA 0.354 4.469 4.120 -0.008 0.000 0.279 3 V C 0.088 176.207 176.094 0.042 0.000 1.029 3 V CA -0.426 61.896 62.300 0.038 0.000 0.870 3 V CB 1.394 33.241 31.823 0.040 0.000 0.984 3 V HN 0.754 nan 8.190 nan 0.000 0.451 4 S N 3.430 119.160 115.700 0.049 0.000 2.457 4 S HA 0.488 4.953 4.470 -0.008 0.000 0.289 4 S C 0.117 174.763 174.600 0.077 0.000 1.163 4 S CA -0.450 57.783 58.200 0.054 0.000 1.078 4 S CB 1.131 64.351 63.200 0.033 0.000 0.987 4 S HN 0.797 nan 8.310 nan 0.000 0.482 5 T N 4.112 118.717 114.554 0.084 0.000 2.770 5 T HA 0.372 4.717 4.350 -0.008 0.000 0.283 5 T C -0.348 174.420 174.700 0.113 0.000 0.988 5 T CA -0.590 61.565 62.100 0.092 0.000 0.957 5 T CB 0.956 69.872 68.868 0.080 0.000 0.930 5 T HN 0.503 nan 8.240 nan 0.000 0.443 6 Q N 1.617 121.491 119.800 0.124 0.000 2.256 6 Q HA 0.676 5.011 4.340 -0.008 0.000 0.257 6 Q C -0.741 175.338 176.000 0.131 0.000 0.936 6 Q CA -0.580 55.315 55.803 0.153 0.000 0.903 6 Q CB 1.688 30.532 28.738 0.176 0.000 1.263 6 Q HN 0.559 nan 8.270 nan 0.000 0.440 7 S N 2.604 118.387 115.700 0.138 0.000 2.546 7 S HA 0.542 5.007 4.470 -0.008 0.000 0.272 7 S C -2.580 172.084 174.600 0.107 0.000 1.140 7 S CA -0.990 57.274 58.200 0.107 0.000 0.920 7 S CB 1.775 65.027 63.200 0.086 0.000 1.083 7 S HN 0.463 nan 8.310 nan 0.000 0.476 8 P HA 0.353 nan 4.420 nan 0.000 0.276 8 P C 0.051 177.399 177.300 0.081 0.000 1.252 8 P CA -0.385 62.759 63.100 0.074 0.000 0.802 8 P CB 1.013 32.748 31.700 0.059 0.000 1.035 9 A N 1.739 124.598 122.820 0.065 0.000 1.975 9 A HA 0.140 4.455 4.320 -0.008 0.000 0.215 9 A C 1.151 178.764 177.584 0.048 0.000 1.170 9 A CA 1.000 53.072 52.037 0.058 0.000 0.656 9 A CB -0.306 18.723 19.000 0.049 0.000 0.821 9 A HN 0.485 nan 8.150 nan 0.000 0.449 10 I N -1.369 119.228 120.570 0.046 0.000 2.689 10 I HA 0.680 4.845 4.170 -0.008 0.000 0.299 10 I C -0.822 175.328 176.117 0.055 0.000 1.059 10 I CA -0.833 60.494 61.300 0.046 0.000 1.055 10 I CB 1.470 39.489 38.000 0.033 0.000 1.243 10 I HN 0.227 nan 8.210 nan 0.000 0.425 11 M N 3.851 123.491 119.600 0.067 0.000 2.284 11 M HA 0.468 4.943 4.480 -0.008 0.000 0.281 11 M C -1.697 174.652 176.300 0.081 0.000 1.083 11 M CA -0.049 55.291 55.300 0.067 0.000 0.965 11 M CB 1.917 34.556 32.600 0.065 0.000 1.717 11 M HN 0.485 nan 8.290 nan 0.000 0.479 12 S N 2.764 118.516 115.700 0.087 0.000 2.549 12 S HA 1.022 5.487 4.470 -0.008 0.000 0.297 12 S C -0.997 173.651 174.600 0.080 0.000 1.115 12 S CA -0.419 57.849 58.200 0.113 0.000 1.059 12 S CB 1.554 64.855 63.200 0.168 0.000 1.046 12 S HN 0.968 nan 8.310 nan 0.000 0.506 13 A N 1.861 124.719 122.820 0.064 0.000 2.488 13 A HA 0.711 5.026 4.320 -0.008 0.000 0.298 13 A C -0.377 177.213 177.584 0.010 0.000 1.044 13 A CA -0.741 51.315 52.037 0.031 0.000 0.693 13 A CB 1.212 20.221 19.000 0.015 0.000 1.272 13 A HN 0.627 nan 8.150 nan 0.000 0.402 14 S N 2.291 117.988 115.700 -0.005 0.000 2.592 14 S HA 0.474 4.939 4.470 -0.008 0.000 0.271 14 S C -2.536 172.048 174.600 -0.027 0.000 1.326 14 S CA -0.688 57.497 58.200 -0.025 0.000 1.024 14 S CB 0.438 63.622 63.200 -0.027 0.000 0.921 14 S HN 0.541 nan 8.310 nan 0.000 0.527 15 P HA 0.249 nan 4.420 nan 0.000 0.267 15 P C 0.932 178.213 177.300 -0.033 0.000 1.205 15 P CA 0.863 63.944 63.100 -0.031 0.000 0.765 15 P CB 0.407 32.089 31.700 -0.030 0.000 0.828 16 G N 1.954 110.732 108.800 -0.038 0.000 2.254 16 G HA2 -0.207 3.748 3.960 -0.008 0.000 0.225 16 G HA3 -0.207 3.748 3.960 -0.008 0.000 0.225 16 G C 0.291 175.166 174.900 -0.042 0.000 1.003 16 G CA -0.354 44.723 45.100 -0.039 0.000 0.622 16 G HN 0.513 nan 8.290 nan 0.000 0.507 17 E N 0.414 120.590 120.200 -0.040 0.000 2.416 17 E HA 0.438 4.783 4.350 -0.008 0.000 0.254 17 E C 0.145 176.711 176.600 -0.057 0.000 1.241 17 E CA -0.041 56.336 56.400 -0.039 0.000 0.969 17 E CB 0.536 30.219 29.700 -0.028 0.000 0.999 17 E HN 0.239 nan 8.360 nan 0.000 0.481 18 K N 1.434 121.801 120.400 -0.056 0.000 2.358 18 K HA 0.292 4.607 4.320 -0.008 0.000 0.260 18 K C -1.017 175.540 176.600 -0.071 0.000 0.956 18 K CA -0.509 55.733 56.287 -0.074 0.000 0.834 18 K CB 1.171 33.633 32.500 -0.063 0.000 1.102 18 K HN 0.332 nan 8.250 nan 0.000 0.431 19 V N 0.509 120.366 119.914 -0.096 0.000 2.881 19 V HA 0.725 4.840 4.120 -0.008 0.000 0.316 19 V C -0.789 175.243 176.094 -0.104 0.000 1.070 19 V CA -0.263 61.988 62.300 -0.083 0.000 0.976 19 V CB 1.934 33.711 31.823 -0.077 0.000 1.038 19 V HN 0.717 nan 8.190 nan 0.000 0.446 20 T N 6.496 121.004 114.554 -0.077 0.000 2.991 20 T HA 0.632 4.977 4.350 -0.008 0.000 0.303 20 T C -0.588 174.085 174.700 -0.045 0.000 1.015 20 T CA -0.457 61.597 62.100 -0.078 0.000 1.007 20 T CB 1.164 70.003 68.868 -0.049 0.000 1.034 20 T HN 1.034 nan 8.240 nan 0.000 0.446 21 M N 1.218 120.780 119.600 -0.064 0.000 2.326 21 M HA 0.654 5.129 4.480 -0.008 0.000 0.306 21 M C -0.605 175.766 176.300 0.119 0.000 1.054 21 M CA -0.796 54.523 55.300 0.032 0.000 0.922 21 M CB 1.817 34.441 32.600 0.041 0.000 1.632 21 M HN 0.249 nan 8.290 nan 0.000 0.436 22 T N 1.729 116.400 114.554 0.195 0.000 2.913 22 T HA 0.486 4.831 4.350 -0.008 0.000 0.287 22 T C -0.991 173.941 174.700 0.386 0.000 1.008 22 T CA -0.262 61.995 62.100 0.260 0.000 1.067 22 T CB 1.139 70.104 68.868 0.162 0.000 0.996 22 T HN 0.825 nan 8.240 nan 0.000 0.513 23 c N 2.986 121.825 118.600 0.398 0.000 2.620 23 c HA 0.615 5.180 4.570 -0.008 0.000 0.356 23 c C -0.557 173.687 174.090 0.257 0.000 1.082 23 c CA -0.593 55.907 56.329 0.284 0.000 1.293 23 c CB -0.320 42.297 42.510 0.178 0.000 1.836 23 c HN 0.833 nan 8.230 nan 0.000 0.453 24 S N 3.831 119.640 115.700 0.182 0.000 2.451 24 S HA 0.765 5.230 4.470 -0.008 0.000 0.301 24 S C 0.015 174.697 174.600 0.137 0.000 1.116 24 S CA -0.358 57.945 58.200 0.171 0.000 1.093 24 S CB 1.620 64.894 63.200 0.123 0.000 1.017 24 S HN 1.190 nan 8.310 nan 0.000 0.482 25 A N 2.199 125.117 122.820 0.163 0.000 2.309 25 A HA 0.469 4.784 4.320 -0.008 0.000 0.290 25 A C 1.321 178.953 177.584 0.080 0.000 1.206 25 A CA -0.543 51.556 52.037 0.104 0.000 0.850 25 A CB 0.062 19.138 19.000 0.126 0.000 1.118 25 A HN 0.935 nan 8.150 nan 0.000 0.523 26 S N 1.917 117.649 115.700 0.054 0.000 2.419 26 S HA -0.027 4.438 4.470 -0.008 0.000 0.235 26 S C 0.751 175.373 174.600 0.036 0.000 1.019 26 S CA 1.378 59.605 58.200 0.044 0.000 0.982 26 S CB -0.153 63.068 63.200 0.035 0.000 0.789 26 S HN 0.580 nan 8.310 nan 0.000 0.490 27 S N 1.357 117.076 115.700 0.032 0.000 2.672 27 S HA 0.486 4.951 4.470 -0.008 0.000 0.291 27 S C -0.622 173.996 174.600 0.030 0.000 1.145 27 S CA -0.745 57.469 58.200 0.024 0.000 1.013 27 S CB 1.845 65.053 63.200 0.012 0.000 1.017 27 S HN 0.411 nan 8.310 nan 0.000 0.487 28 S N 3.069 118.791 115.700 0.036 0.000 3.480 28 S HA -0.043 4.422 4.470 -0.008 0.000 0.411 28 S C 0.244 174.866 174.600 0.036 0.000 1.164 28 S CA 0.374 58.603 58.200 0.050 0.000 1.084 28 S CB -0.218 62.999 63.200 0.029 0.000 0.759 28 S HN 0.538 nan 8.310 nan 0.000 0.515 29 R N 1.767 122.305 120.500 0.063 0.000 2.670 29 R HA 0.441 4.777 4.340 -0.008 0.000 0.289 29 R C 1.180 177.481 176.300 0.002 0.000 0.965 29 R CA -0.287 55.810 56.100 -0.005 0.000 0.899 29 R CB 1.050 31.306 30.300 -0.072 0.000 1.173 29 R HN 0.568 nan 8.270 nan 0.000 0.456 30 S N 1.759 117.410 115.700 -0.082 0.000 2.356 30 S HA -0.061 4.404 4.470 -0.008 0.000 0.223 30 S C 0.161 174.617 174.600 -0.239 0.000 1.032 30 S CA 0.997 59.077 58.200 -0.200 0.000 1.005 30 S CB -0.296 62.707 63.200 -0.327 0.000 0.867 30 S HN 0.504 nan 8.310 nan 0.000 0.449 31 Y N 0.107 120.354 120.300 -0.090 0.000 2.477 31 Y HA 0.747 5.292 4.550 -0.008 0.000 0.347 31 Y C -0.333 175.395 175.900 -0.287 0.000 0.981 31 Y CA -1.414 56.618 58.100 -0.114 0.000 1.033 31 Y CB 1.740 40.163 38.460 -0.062 0.000 1.245 31 Y HN 0.126 nan 8.280 nan 0.000 0.455 32 M N 2.473 121.987 119.600 -0.143 0.000 2.465 32 M HA 0.525 5.000 4.480 -0.008 0.000 0.316 32 M C -1.406 174.857 176.300 -0.062 0.000 1.121 32 M CA -0.428 54.684 55.300 -0.313 0.000 0.934 32 M CB 1.808 34.035 32.600 -0.622 0.000 1.692 32 M HN 0.741 nan 8.290 nan 0.000 0.444 33 Q N 1.959 121.692 119.800 -0.112 0.000 2.496 33 Q HA 0.696 5.031 4.340 -0.008 0.000 0.286 33 Q C -1.820 174.121 176.000 -0.099 0.000 1.103 33 Q CA -0.587 55.231 55.803 0.026 0.000 0.813 33 Q CB 2.511 31.292 28.738 0.071 0.000 1.444 33 Q HN 0.760 nan 8.270 nan 0.000 0.443 34 W N 0.524 121.842 121.300 0.030 0.000 3.211 34 W HA 0.448 5.103 4.660 -0.008 0.000 0.335 34 W C -1.501 175.039 176.519 0.035 0.000 1.113 34 W CA -0.266 57.190 57.345 0.184 0.000 1.235 34 W CB 1.147 30.754 29.460 0.244 0.000 1.365 34 W HN 0.497 nan 8.180 nan 0.000 0.476 35 Y N 1.540 122.138 120.300 0.497 0.000 2.528 35 Y HA 0.503 5.049 4.550 -0.007 0.000 0.335 35 Y C 0.197 176.253 175.900 0.259 0.000 1.093 35 Y CA -1.165 57.170 58.100 0.391 0.000 1.134 35 Y CB 2.066 40.719 38.460 0.321 0.000 1.253 35 Y HN 0.315 nan 8.280 nan 0.000 0.478 36 Q N 2.387 122.270 119.800 0.138 0.000 2.365 36 Q HA 0.461 4.796 4.340 -0.008 0.000 0.269 36 Q C -1.724 174.177 176.000 -0.166 0.000 1.061 36 Q CA -0.900 54.700 55.803 -0.338 0.000 0.816 36 Q CB 2.319 30.468 28.738 -0.983 0.000 1.325 36 Q HN 0.828 nan 8.270 nan 0.000 0.446 37 Q N 2.863 122.531 119.800 -0.219 0.000 2.289 37 Q HA 0.391 4.726 4.340 -0.008 0.000 0.270 37 Q C -1.447 174.455 176.000 -0.164 0.000 1.038 37 Q CA -0.807 54.943 55.803 -0.088 0.000 0.812 37 Q CB 1.701 30.488 28.738 0.081 0.000 1.300 37 Q HN 0.475 nan 8.270 nan 0.000 0.427 38 K N 3.016 123.348 120.400 -0.114 0.000 2.139 38 K HA 0.527 4.842 4.320 -0.008 0.000 0.243 38 K C -2.565 174.005 176.600 -0.051 0.000 0.983 38 K CA -2.152 54.077 56.287 -0.096 0.000 0.890 38 K CB 0.969 33.429 32.500 -0.068 0.000 1.090 38 K HN 0.492 nan 8.250 nan 0.000 0.445 39 P HA 0.038 nan 4.420 nan 0.000 0.262 39 P C 0.237 177.529 177.300 -0.013 0.000 1.199 39 P CA 0.925 64.015 63.100 -0.017 0.000 0.763 39 P CB 0.228 31.923 31.700 -0.009 0.000 0.790 40 G N 1.782 110.576 108.800 -0.010 0.000 2.149 40 G HA2 -0.149 3.807 3.960 -0.008 0.000 0.235 40 G HA3 -0.149 3.807 3.960 -0.008 0.000 0.235 40 G C 0.114 175.009 174.900 -0.008 0.000 1.018 40 G CA 0.090 45.184 45.100 -0.009 0.000 0.728 40 G HN 0.755 nan 8.290 nan 0.000 0.508 41 T N -2.548 112.000 114.554 -0.010 0.000 2.883 41 T HA 0.778 5.123 4.350 -0.008 0.000 0.296 41 T C 0.313 175.008 174.700 -0.009 0.000 1.117 41 T CA 0.126 62.223 62.100 -0.005 0.000 1.006 41 T CB 1.758 70.627 68.868 0.001 0.000 1.191 41 T HN 0.761 nan 8.240 nan 0.000 0.508 42 S N 1.957 117.653 115.700 -0.006 0.000 2.589 42 S HA 0.384 4.849 4.470 -0.008 0.000 0.265 42 S C -2.343 172.260 174.600 0.006 0.000 1.342 42 S CA -0.766 57.423 58.200 -0.017 0.000 1.005 42 S CB -0.642 62.552 63.200 -0.010 0.000 0.909 42 S HN 0.643 nan 8.310 nan 0.000 0.555 43 P HA 0.191 nan 4.420 nan 0.000 0.267 43 P C -0.531 176.889 177.300 0.199 0.000 1.200 43 P CA 0.073 63.223 63.100 0.084 0.000 0.772 43 P CB 0.394 32.078 31.700 -0.027 0.000 0.855 44 K N 2.075 122.646 120.400 0.286 0.000 2.259 44 K HA 0.355 4.670 4.320 -0.008 0.000 0.249 44 K C 0.124 176.996 176.600 0.454 0.000 0.942 44 K CA -0.987 55.499 56.287 0.332 0.000 0.816 44 K CB 1.673 34.353 32.500 0.301 0.000 1.155 44 K HN 0.440 nan 8.250 nan 0.000 0.428 45 R N 1.707 122.416 120.500 0.348 0.000 2.449 45 R HA 0.028 4.363 4.340 -0.008 0.000 0.296 45 R C -0.157 176.296 176.300 0.257 0.000 1.047 45 R CA -0.156 56.020 56.100 0.127 0.000 1.018 45 R CB 0.736 31.100 30.300 0.107 0.000 0.962 45 R HN 0.754 nan 8.270 nan 0.000 0.428 46 W N 3.251 124.473 121.300 -0.130 0.000 3.905 46 W HA 0.308 4.963 4.660 -0.010 0.000 0.209 46 W C 0.057 176.564 176.519 -0.020 0.000 1.208 46 W CA -0.148 57.159 57.345 -0.064 0.000 2.556 46 W CB 0.549 29.994 29.460 -0.025 0.000 1.262 46 W HN 0.397 nan 8.180 nan 0.000 0.652 47 I N 1.159 121.851 120.570 0.203 0.000 2.607 47 I HA 0.252 4.417 4.170 -0.008 0.000 0.305 47 I C -0.883 175.343 176.117 0.182 0.000 0.995 47 I CA -0.995 60.371 61.300 0.110 0.000 1.148 47 I CB 1.724 39.853 38.000 0.214 0.000 1.323 47 I HN 0.013 nan 8.210 nan 0.000 0.461 48 Y N 1.090 121.406 120.300 0.027 0.000 2.625 48 Y HA 0.434 4.979 4.550 -0.007 0.000 0.338 48 Y C -0.450 175.436 175.900 -0.024 0.000 1.123 48 Y CA -1.694 56.393 58.100 -0.022 0.000 1.046 48 Y CB 0.789 39.201 38.460 -0.081 0.000 1.299 48 Y HN 0.565 nan 8.280 nan 0.000 0.464 49 D N 1.793 122.250 120.400 0.095 0.000 2.686 49 D HA -0.207 4.428 4.640 -0.008 0.000 0.235 49 D C 0.569 176.982 176.300 0.190 0.000 1.160 49 D CA 1.872 55.855 54.000 -0.028 0.000 0.645 49 D CB -1.350 39.356 40.800 -0.157 0.000 1.039 49 D HN 0.976 nan 8.370 nan 0.000 0.423 50 T N -3.182 111.511 114.554 0.232 0.000 9.270 50 T HA -0.325 4.020 4.350 -0.008 0.000 0.360 50 T C 1.007 175.822 174.700 0.192 0.000 1.823 50 T CA 2.456 64.730 62.100 0.291 0.000 2.748 50 T CB -1.326 67.772 68.868 0.383 0.000 2.671 50 T HN 0.759 nan 8.240 nan 0.000 1.169 51 S N -3.000 112.724 115.700 0.040 0.000 2.474 51 S HA 0.293 4.758 4.470 -0.008 0.000 0.223 51 S C -0.482 174.013 174.600 -0.175 0.000 0.880 51 S CA -0.752 57.428 58.200 -0.032 0.000 1.579 51 S CB 0.378 63.580 63.200 0.003 0.000 1.264 51 S HN 0.299 nan 8.310 nan 0.000 0.616 52 K N 2.813 122.984 120.400 -0.381 0.000 2.258 52 K HA 0.591 4.906 4.320 -0.008 0.000 0.284 52 K C -0.305 175.918 176.600 -0.628 0.000 1.051 52 K CA -0.186 55.749 56.287 -0.586 0.000 0.923 52 K CB 0.566 32.468 32.500 -0.996 0.000 1.046 52 K HN 0.399 nan 8.250 nan 0.000 0.474 53 L N 2.409 123.410 121.223 -0.369 0.000 2.371 53 L HA 0.456 4.792 4.340 -0.008 0.000 0.272 53 L C 0.873 177.618 176.870 -0.209 0.000 1.124 53 L CA -0.931 53.724 54.840 -0.307 0.000 0.816 53 L CB 1.051 42.947 42.059 -0.271 0.000 1.129 53 L HN 0.663 nan 8.230 nan 0.000 0.448 54 A N 2.254 125.005 122.820 -0.115 0.000 2.261 54 A HA 0.310 4.625 4.320 -0.008 0.000 0.275 54 A C 0.353 177.895 177.584 -0.069 0.000 1.246 54 A CA -0.268 51.799 52.037 0.050 0.000 0.810 54 A CB 0.088 19.107 19.000 0.032 0.000 1.168 54 A HN 0.695 nan 8.150 nan 0.000 0.506 55 S N -0.617 115.064 115.700 -0.031 0.000 2.409 55 S HA 0.522 4.987 4.470 -0.008 0.000 0.308 55 S C 0.827 175.388 174.600 -0.066 0.000 1.080 55 S CA 0.290 58.463 58.200 -0.044 0.000 1.081 55 S CB 0.439 63.634 63.200 -0.009 0.000 1.009 55 S HN 1.774 nan 8.310 nan 0.000 0.502 56 G N 1.819 110.553 108.800 -0.110 0.000 3.110 56 G HA2 -0.186 3.769 3.960 -0.008 0.000 0.205 56 G HA3 -0.186 3.769 3.960 -0.008 0.000 0.205 56 G C -0.058 174.720 174.900 -0.203 0.000 1.019 56 G CA -0.600 44.439 45.100 -0.101 0.000 0.826 56 G HN 0.590 nan 8.290 nan 0.000 0.481 57 V N 3.674 123.327 119.914 -0.434 0.000 2.434 57 V HA 0.306 4.421 4.120 -0.008 0.000 0.281 57 V C -1.404 174.542 176.094 -0.247 0.000 1.005 57 V CA -0.535 61.333 62.300 -0.720 0.000 1.089 57 V CB 0.428 31.608 31.823 -1.072 0.000 0.978 57 V HN 0.220 nan 8.190 nan 0.000 0.474 58 P HA 0.184 nan 4.420 nan 0.000 0.272 58 P C 0.873 178.247 177.300 0.122 0.000 1.223 58 P CA -0.086 63.071 63.100 0.095 0.000 0.784 58 P CB 0.740 32.545 31.700 0.175 0.000 0.923 59 A N 3.388 126.236 122.820 0.046 0.000 2.054 59 A HA -0.283 4.032 4.320 -0.008 0.000 0.223 59 A C 1.886 179.476 177.584 0.010 0.000 1.169 59 A CA 1.883 53.929 52.037 0.016 0.000 0.655 59 A CB -0.974 18.025 19.000 -0.003 0.000 0.812 59 A HN 0.709 nan 8.150 nan 0.000 0.462 60 R N -2.141 118.358 120.500 -0.001 0.000 2.235 60 R HA 0.114 4.449 4.340 -0.008 0.000 0.213 60 R C -0.222 175.978 176.300 -0.167 0.000 1.059 60 R CA 0.211 56.241 56.100 -0.117 0.000 0.997 60 R CB -0.403 29.767 30.300 -0.217 0.000 0.884 60 R HN 0.375 nan 8.270 nan 0.000 0.462 61 F N 1.121 121.052 119.950 -0.032 0.000 2.371 61 F HA 0.322 4.845 4.527 -0.007 0.000 0.329 61 F C 0.368 176.110 175.800 -0.097 0.000 1.107 61 F CA -0.150 57.824 58.000 -0.043 0.000 1.137 61 F CB 1.780 40.793 39.000 0.022 0.000 1.214 61 F HN -0.150 nan 8.300 nan 0.000 0.536 62 S N 0.632 116.375 115.700 0.072 0.000 2.653 62 S HA 0.449 4.914 4.470 -0.008 0.000 0.268 62 S C -0.187 174.375 174.600 -0.064 0.000 1.153 62 S CA -0.878 57.311 58.200 -0.018 0.000 1.036 62 S CB 1.120 64.298 63.200 -0.038 0.000 1.103 62 S HN 0.965 nan 8.310 nan 0.000 0.466 63 G N 2.038 110.810 108.800 -0.046 0.000 2.539 63 G HA2 0.669 4.624 3.960 -0.008 0.000 0.258 63 G HA3 0.669 4.624 3.960 -0.008 0.000 0.258 63 G C -0.406 174.519 174.900 0.043 0.000 1.202 63 G CA -0.290 44.807 45.100 -0.006 0.000 0.851 63 G HN 1.035 nan 8.290 nan 0.000 0.556 64 S N -1.286 114.479 115.700 0.107 0.000 2.586 64 S HA 0.842 5.307 4.470 -0.008 0.000 0.277 64 S C -0.333 174.309 174.600 0.070 0.000 1.131 64 S CA -0.155 58.087 58.200 0.071 0.000 0.848 64 S CB 1.442 64.647 63.200 0.009 0.000 1.091 64 S HN 2.520 nan 8.310 nan 0.000 0.453 65 G N 0.254 109.017 108.800 -0.061 0.000 2.347 65 G HA2 0.464 4.419 3.960 -0.008 0.000 0.477 65 G HA3 0.464 4.419 3.960 -0.008 0.000 0.477 65 G C -1.311 173.302 174.900 -0.478 0.000 1.349 65 G CA -0.289 44.595 45.100 -0.360 0.000 1.000 65 G HN 1.644 nan 8.290 nan 0.000 0.605 66 S N -0.621 114.666 115.700 -0.688 0.000 2.562 66 S HA 0.777 5.242 4.470 -0.008 0.000 0.274 66 S C 0.961 175.383 174.600 -0.298 0.000 1.160 66 S CA 0.734 58.727 58.200 -0.346 0.000 0.933 66 S CB 1.272 64.378 63.200 -0.156 0.000 1.100 66 S HN 2.811 nan 8.310 nan 0.000 0.468 67 G N 2.728 111.531 108.800 0.005 0.000 5.059 67 G HA2 -0.377 3.578 3.960 -0.008 0.000 0.336 67 G HA3 -0.377 3.578 3.960 -0.008 0.000 0.336 67 G C 0.904 175.915 174.900 0.184 0.000 1.364 67 G CA 1.259 46.411 45.100 0.087 0.000 1.020 67 G HN 0.827 nan 8.290 nan 0.000 0.807 68 T N 0.673 115.267 114.554 0.068 0.000 3.001 68 T HA 0.528 4.873 4.350 -0.008 0.000 0.251 68 T C 0.342 175.109 174.700 0.112 0.000 1.040 68 T CA 1.239 63.411 62.100 0.120 0.000 0.985 68 T CB 0.143 69.044 68.868 0.056 0.000 1.011 68 T HN 0.544 nan 8.240 nan 0.000 0.509 69 S N 0.946 116.581 115.700 -0.107 0.000 2.614 69 S HA 0.683 5.148 4.470 -0.008 0.000 0.288 69 S C -1.672 172.700 174.600 -0.380 0.000 1.137 69 S CA -0.712 57.447 58.200 -0.068 0.000 0.992 69 S CB 1.292 64.471 63.200 -0.036 0.000 1.026 69 S HN 0.245 nan 8.310 nan 0.000 0.486 70 Y N 0.617 121.014 120.300 0.162 0.000 2.630 70 Y HA 0.782 5.328 4.550 -0.007 0.000 0.337 70 Y C 0.515 176.587 175.900 0.286 0.000 1.051 70 Y CA -0.753 57.489 58.100 0.236 0.000 1.121 70 Y CB 2.010 40.663 38.460 0.321 0.000 1.299 70 Y HN 0.591 nan 8.280 nan 0.000 0.498 71 S N 1.222 117.147 115.700 0.375 0.000 2.550 71 S HA 0.596 5.061 4.470 -0.008 0.000 0.270 71 S C -1.963 172.533 174.600 -0.174 0.000 1.145 71 S CA -0.796 57.483 58.200 0.132 0.000 0.852 71 S CB 1.920 65.143 63.200 0.039 0.000 1.119 71 S HN 0.594 nan 8.310 nan 0.000 0.465 72 L N 1.985 122.926 121.223 -0.471 0.000 2.381 72 L HA 0.726 5.061 4.340 -0.008 0.000 0.274 72 L C -1.253 175.414 176.870 -0.339 0.000 0.988 72 L CA -0.059 54.395 54.840 -0.644 0.000 0.824 72 L CB 1.818 43.140 42.059 -1.228 0.000 1.263 72 L HN 0.711 nan 8.230 nan 0.000 0.410 73 T N 5.440 119.862 114.554 -0.220 0.000 2.863 73 T HA 0.613 4.958 4.350 -0.008 0.000 0.285 73 T C -0.395 174.187 174.700 -0.196 0.000 1.009 73 T CA -0.359 61.638 62.100 -0.173 0.000 0.989 73 T CB 1.791 70.587 68.868 -0.121 0.000 1.004 73 T HN 0.371 nan 8.240 nan 0.000 0.455 74 I N 1.915 122.334 120.570 -0.251 0.000 2.474 74 I HA 0.270 4.435 4.170 -0.008 0.000 0.294 74 I C 1.342 177.310 176.117 -0.248 0.000 1.005 74 I CA -0.710 60.354 61.300 -0.394 0.000 1.113 74 I CB 2.305 40.020 38.000 -0.475 0.000 1.289 74 I HN 0.789 nan 8.210 nan 0.000 0.436 75 S N 2.712 118.276 115.700 -0.227 0.000 2.341 75 S HA -0.015 4.450 4.470 -0.008 0.000 0.216 75 S C 0.936 175.462 174.600 -0.124 0.000 1.034 75 S CA 0.157 58.271 58.200 -0.144 0.000 0.964 75 S CB 0.062 63.192 63.200 -0.116 0.000 0.882 75 S HN 0.580 nan 8.310 nan 0.000 0.469 76 S N 1.546 117.165 115.700 -0.134 0.000 2.594 76 S HA 0.595 5.060 4.470 -0.008 0.000 0.322 76 S C -0.460 174.067 174.600 -0.121 0.000 1.085 76 S CA -0.780 57.361 58.200 -0.099 0.000 1.116 76 S CB 0.349 63.503 63.200 -0.076 0.000 0.979 76 S HN 0.471 nan 8.310 nan 0.000 0.465 77 M N 4.538 124.076 119.600 -0.103 0.000 2.248 77 M HA 0.387 4.862 4.480 -0.008 0.000 0.345 77 M C -0.166 176.099 176.300 -0.058 0.000 1.243 77 M CA 0.664 55.907 55.300 -0.095 0.000 1.090 77 M CB 0.303 32.867 32.600 -0.060 0.000 1.683 77 M HN 0.670 nan 8.290 nan 0.000 0.450 78 E N 3.035 123.214 120.200 -0.034 0.000 2.264 78 E HA 0.732 5.077 4.350 -0.008 0.000 0.260 78 E C 0.242 176.854 176.600 0.020 0.000 0.961 78 E CA 0.116 56.515 56.400 -0.001 0.000 0.834 78 E CB 1.587 31.300 29.700 0.021 0.000 1.230 78 E HN 0.769 nan 8.360 nan 0.000 0.412 79 A N 1.773 124.604 122.820 0.018 0.000 1.930 79 A HA -0.170 4.145 4.320 -0.008 0.000 0.217 79 A C 1.558 179.167 177.584 0.042 0.000 1.175 79 A CA 1.762 53.809 52.037 0.018 0.000 0.627 79 A CB -0.863 18.137 19.000 0.001 0.000 0.815 79 A HN 0.750 nan 8.150 nan 0.000 0.443 80 E N -0.106 120.132 120.200 0.063 0.000 2.401 80 E HA -0.194 4.151 4.350 -0.008 0.000 0.199 80 E C 0.051 176.730 176.600 0.131 0.000 1.023 80 E CA 1.195 57.648 56.400 0.089 0.000 0.859 80 E CB -0.363 29.403 29.700 0.109 0.000 0.780 80 E HN 0.469 nan 8.360 nan 0.000 0.523 81 D N 1.217 121.716 120.400 0.165 0.000 2.340 81 D HA 0.133 4.769 4.640 -0.008 0.000 0.220 81 D C 0.056 176.482 176.300 0.211 0.000 1.039 81 D CA 0.412 54.575 54.000 0.272 0.000 0.866 81 D CB 0.328 41.302 40.800 0.291 0.000 0.913 81 D HN 0.297 nan 8.370 nan 0.000 0.523 82 A N 0.588 123.472 122.820 0.107 0.000 2.362 82 A HA 0.655 4.970 4.320 -0.008 0.000 0.276 82 A C 0.327 177.901 177.584 -0.017 0.000 1.153 82 A CA 0.131 52.214 52.037 0.077 0.000 0.813 82 A CB 0.393 19.425 19.000 0.052 0.000 1.081 82 A HN 0.188 nan 8.150 nan 0.000 0.507 83 A N 1.936 124.703 122.820 -0.088 0.000 2.457 83 A HA 0.760 5.075 4.320 -0.008 0.000 0.305 83 A C -0.361 176.988 177.584 -0.391 0.000 1.110 83 A CA -0.348 51.519 52.037 -0.283 0.000 0.616 83 A CB 0.168 18.873 19.000 -0.492 0.000 1.371 83 A HN 0.946 nan 8.150 nan 0.000 0.525 84 T N 0.706 114.964 114.554 -0.493 0.000 2.824 84 T HA 0.639 4.984 4.350 -0.008 0.000 0.280 84 T C -1.540 172.714 174.700 -0.743 0.000 0.995 84 T CA 0.192 61.997 62.100 -0.492 0.000 1.009 84 T CB 0.595 69.192 68.868 -0.453 0.000 0.955 84 T HN 0.363 nan 8.240 nan 0.000 0.452 85 Y N 1.758 121.919 120.300 -0.232 0.000 2.334 85 Y HA 0.496 5.042 4.550 -0.007 0.000 0.336 85 Y C -0.616 175.322 175.900 0.063 0.000 0.960 85 Y CA -1.059 57.042 58.100 0.002 0.000 1.164 85 Y CB 0.856 39.420 38.460 0.173 0.000 1.155 85 Y HN 0.588 nan 8.280 nan 0.000 0.478 86 Y N 1.998 122.519 120.300 0.369 0.000 2.377 86 Y HA 0.532 5.078 4.550 -0.007 0.000 0.339 86 Y C 0.379 176.379 175.900 0.166 0.000 1.011 86 Y CA -1.362 56.896 58.100 0.263 0.000 1.093 86 Y CB 1.195 39.773 38.460 0.198 0.000 1.201 86 Y HN 0.696 nan 8.280 nan 0.000 0.455 87 c N 1.591 120.168 118.600 -0.038 0.000 2.351 87 c HA 0.691 5.256 4.570 -0.008 0.000 0.359 87 c C -0.369 173.685 174.090 -0.061 0.000 1.193 87 c CA -0.561 55.423 56.329 -0.574 0.000 2.270 87 c CB 0.801 42.566 42.510 -1.241 0.000 2.369 87 c HN 0.997 nan 8.230 nan 0.000 0.553 88 H N 0.975 119.884 119.070 -0.267 0.000 2.930 88 H HA 0.588 5.140 4.556 -0.007 0.000 0.371 88 H C -1.395 173.743 175.328 -0.317 0.000 1.169 88 H CA -0.247 55.611 56.048 -0.317 0.000 1.157 88 H CB 2.127 31.737 29.762 -0.254 0.000 1.789 88 H HN 0.926 nan 8.280 nan 0.000 0.547 89 Q N 3.237 122.565 119.800 -0.787 0.000 2.397 89 Q HA 0.378 4.713 4.340 -0.008 0.000 0.275 89 Q C -0.411 175.075 176.000 -0.858 0.000 1.090 89 Q CA -0.915 54.494 55.803 -0.657 0.000 0.809 89 Q CB 2.247 30.758 28.738 -0.379 0.000 1.362 89 Q HN 0.590 nan 8.270 nan 0.000 0.431 90 R N 0.853 120.955 120.500 -0.664 0.000 2.280 90 R HA 0.160 4.495 4.340 -0.008 0.000 0.195 90 R C 0.784 176.675 176.300 -0.682 0.000 0.935 90 R CA 0.882 56.498 56.100 -0.807 0.000 1.033 90 R CB 0.362 30.321 30.300 -0.569 0.000 0.964 90 R HN 0.852 nan 8.270 nan 0.000 0.489 91 S N 0.215 115.695 115.700 -0.366 0.000 2.336 91 S HA -0.072 4.393 4.470 -0.008 0.000 0.214 91 S C 1.673 176.204 174.600 -0.114 0.000 1.032 91 S CA 1.329 59.410 58.200 -0.198 0.000 1.001 91 S CB -0.069 63.060 63.200 -0.118 0.000 0.953 91 S HN 0.184 nan 8.310 nan 0.000 0.430 92 S N -0.077 115.581 115.700 -0.070 0.000 2.603 92 S HA 0.188 4.653 4.470 -0.008 0.000 0.220 92 S C -0.042 174.679 174.600 0.202 0.000 0.967 92 S CA -0.139 58.097 58.200 0.061 0.000 0.920 92 S CB -0.471 62.747 63.200 0.031 0.000 0.773 92 S HN 0.490 nan 8.310 nan 0.000 0.529 93 Y N 1.007 121.261 120.300 -0.077 0.000 4.538 93 Y HA -0.278 4.268 4.550 -0.006 0.000 0.225 93 Y C 0.977 176.878 175.900 0.002 0.000 1.074 93 Y CA 0.657 58.731 58.100 -0.043 0.000 1.942 93 Y CB -2.575 35.898 38.460 0.023 0.000 1.618 93 Y HN 0.143 nan 8.280 nan 0.000 0.642 94 T N 0.433 115.038 114.554 0.085 0.000 2.791 94 T HA 0.287 4.632 4.350 -0.008 0.000 0.323 94 T C -0.047 174.720 174.700 0.113 0.000 1.082 94 T CA 0.454 62.620 62.100 0.111 0.000 1.084 94 T CB 0.267 69.166 68.868 0.051 0.000 0.992 94 T HN 0.135 nan 8.240 nan 0.000 0.547 95 F N -0.598 119.410 119.950 0.096 0.000 2.603 95 F HA 0.610 5.132 4.527 -0.009 0.000 0.317 95 F C 0.866 176.698 175.800 0.053 0.000 1.066 95 F CA -0.936 57.108 58.000 0.075 0.000 0.941 95 F CB 1.545 40.513 39.000 -0.053 0.000 1.291 95 F HN 0.659 nan 8.300 nan 0.000 0.472 96 G N -0.265 108.707 108.800 0.287 0.000 2.547 96 G HA2 0.416 4.371 3.960 -0.008 0.000 0.291 96 G HA3 0.416 4.371 3.960 -0.008 0.000 0.291 96 G C 0.900 175.965 174.900 0.275 0.000 1.211 96 G CA -0.290 44.935 45.100 0.207 0.000 0.950 96 G HN 0.940 nan 8.290 nan 0.000 0.504 97 G N -1.280 107.647 108.800 0.212 0.000 2.535 97 G HA2 0.424 4.380 3.960 -0.008 0.000 0.218 97 G HA3 0.424 4.380 3.960 -0.008 0.000 0.218 97 G C 1.033 176.076 174.900 0.238 0.000 1.122 97 G CA 1.089 46.317 45.100 0.214 0.000 0.769 97 G HN 2.013 nan 8.290 nan 0.000 0.549 98 G N -2.354 106.553 108.800 0.178 0.000 2.675 98 G HA2 0.194 4.150 3.960 -0.008 0.000 0.686 98 G HA3 0.194 4.150 3.960 -0.008 0.000 0.686 98 G C -0.616 174.278 174.900 -0.011 0.000 1.215 98 G CA -0.344 44.659 45.100 -0.161 0.000 0.777 98 G HN 0.667 nan 8.290 nan 0.000 0.638 99 T N 1.980 116.534 114.554 0.001 0.000 2.965 99 T HA 0.478 4.823 4.350 -0.008 0.000 0.306 99 T C 0.179 174.918 174.700 0.065 0.000 0.991 99 T CA -0.601 61.556 62.100 0.095 0.000 1.001 99 T CB 1.445 70.434 68.868 0.202 0.000 0.984 99 T HN 0.706 nan 8.240 nan 0.000 0.446 100 K N 2.859 123.273 120.400 0.023 0.000 2.218 100 K HA 0.597 4.913 4.320 -0.008 0.000 0.276 100 K C -1.020 175.632 176.600 0.085 0.000 1.022 100 K CA -0.754 55.539 56.287 0.011 0.000 0.946 100 K CB 0.651 33.151 32.500 -0.001 0.000 1.000 100 K HN 0.350 nan 8.250 nan 0.000 0.468 101 L N 3.379 124.668 121.223 0.109 0.000 2.376 101 L HA 0.361 4.696 4.340 -0.008 0.000 0.275 101 L C -1.239 175.696 176.870 0.110 0.000 0.987 101 L CA 0.009 54.931 54.840 0.138 0.000 0.828 101 L CB 1.684 43.882 42.059 0.232 0.000 1.249 101 L HN 0.699 nan 8.230 nan 0.000 0.409 102 E N 4.225 124.493 120.200 0.113 0.000 2.249 102 E HA 0.497 4.842 4.350 -0.008 0.000 0.263 102 E C -0.866 175.801 176.600 0.111 0.000 0.950 102 E CA -1.002 55.474 56.400 0.127 0.000 0.827 102 E CB 2.835 32.654 29.700 0.197 0.000 1.220 102 E HN 0.697 nan 8.360 nan 0.000 0.411 103 I N -1.001 119.618 120.570 0.082 0.000 2.385 103 I HA 0.344 4.509 4.170 -0.008 0.000 0.294 103 I C -0.337 175.783 176.117 0.004 0.000 0.988 103 I CA -0.595 60.722 61.300 0.027 0.000 1.265 103 I CB 0.872 38.859 38.000 -0.022 0.000 1.388 103 I HN 0.184 nan 8.210 nan 0.000 0.480 104 K N 5.664 126.050 120.400 -0.023 0.000 2.237 104 K HA 0.407 4.722 4.320 -0.008 0.000 0.270 104 K C -0.418 175.976 176.600 -0.344 0.000 1.015 104 K CA -0.384 55.844 56.287 -0.099 0.000 0.949 104 K CB 1.019 33.519 32.500 0.001 0.000 0.976 104 K HN 0.808 nan 8.250 nan 0.000 0.472 105 R N -0.704 119.381 120.500 -0.691 0.000 2.909 105 R HA 0.342 4.678 4.340 -0.008 0.000 0.262 105 R C -1.095 174.978 176.300 -0.377 0.000 1.095 105 R CA -0.886 54.924 56.100 -0.482 0.000 0.965 105 R CB -0.155 29.838 30.300 -0.512 0.000 1.300 105 R HN 0.391 nan 8.270 nan 0.000 0.442 106 T N 0.011 114.462 114.554 -0.171 0.000 2.910 106 T HA 0.338 4.683 4.350 -0.008 0.000 0.293 106 T C 0.418 175.184 174.700 0.111 0.000 1.015 106 T CA -0.867 61.224 62.100 -0.016 0.000 1.094 106 T CB 1.063 69.932 68.868 0.003 0.000 0.968 106 T HN 0.355 nan 8.240 nan 0.000 0.521 107 V N 1.880 121.918 119.914 0.207 0.000 2.752 107 V HA 0.323 4.438 4.120 -0.008 0.000 0.306 107 V C 0.602 176.841 176.094 0.243 0.000 1.099 107 V CA 0.476 62.953 62.300 0.294 0.000 1.240 107 V CB -0.356 31.590 31.823 0.204 0.000 0.887 107 V HN 1.203 nan 8.190 nan 0.000 0.499 108 A N 4.804 127.803 122.820 0.299 0.000 2.437 108 A HA 0.817 5.133 4.320 -0.008 0.000 0.293 108 A C -0.268 177.410 177.584 0.155 0.000 1.038 108 A CA -0.061 52.088 52.037 0.187 0.000 0.708 108 A CB 1.432 20.534 19.000 0.169 0.000 1.251 108 A HN 1.396 nan 8.150 nan 0.000 0.409 109 A N 3.888 126.746 122.820 0.063 0.000 2.327 109 A HA 0.823 5.138 4.320 -0.008 0.000 0.283 109 A C -2.289 175.229 177.584 -0.110 0.000 1.127 109 A CA -1.550 50.448 52.037 -0.064 0.000 0.810 109 A CB -0.104 18.888 19.000 -0.014 0.000 1.066 109 A HN 0.611 nan 8.150 nan 0.000 0.492 110 P HA 0.171 nan 4.420 nan 0.000 0.271 110 P C -0.497 176.689 177.300 -0.190 0.000 1.216 110 P CA -0.015 62.969 63.100 -0.192 0.000 0.776 110 P CB 0.830 32.255 31.700 -0.459 0.000 0.881 111 S N 1.095 116.687 115.700 -0.180 0.000 2.562 111 S HA 0.350 4.815 4.470 -0.008 0.000 0.275 111 S C 0.204 174.494 174.600 -0.517 0.000 1.281 111 S CA -0.718 57.274 58.200 -0.345 0.000 1.045 111 S CB 0.882 63.865 63.200 -0.360 0.000 0.962 111 S HN 0.269 nan 8.310 nan 0.000 0.503 112 V N 3.758 123.325 119.914 -0.578 0.000 2.417 112 V HA 0.518 4.633 4.120 -0.008 0.000 0.291 112 V C -0.923 174.784 176.094 -0.646 0.000 1.024 112 V CA -0.467 61.555 62.300 -0.463 0.000 0.861 112 V CB 0.470 32.113 31.823 -0.300 0.000 0.985 112 V HN 0.742 nan 8.190 nan 0.000 0.436 113 F N 4.593 124.481 119.950 -0.102 0.000 2.557 113 F HA 0.747 5.269 4.527 -0.008 0.000 0.336 113 F C -0.016 175.629 175.800 -0.259 0.000 1.058 113 F CA -1.075 56.786 58.000 -0.232 0.000 0.988 113 F CB 1.775 40.564 39.000 -0.350 0.000 1.275 113 F HN 0.311 nan 8.300 nan 0.000 0.488 114 I N 0.576 121.035 120.570 -0.185 0.000 2.722 114 I HA 0.570 4.735 4.170 -0.008 0.000 0.295 114 I C -1.981 173.997 176.117 -0.232 0.000 1.161 114 I CA -0.536 60.741 61.300 -0.038 0.000 1.032 114 I CB 1.787 39.867 38.000 0.134 0.000 1.244 114 I HN 0.412 nan 8.210 nan 0.000 0.421 115 F N 6.521 126.516 119.950 0.075 0.000 2.539 115 F HA 0.607 5.129 4.527 -0.008 0.000 0.318 115 F C -2.398 173.236 175.800 -0.276 0.000 1.135 115 F CA -1.876 56.073 58.000 -0.086 0.000 0.915 115 F CB 1.641 40.620 39.000 -0.034 0.000 1.176 115 F HN 0.216 nan 8.300 nan 0.000 0.440 116 P HA 0.330 nan 4.420 nan 0.000 0.276 116 P C -2.643 174.485 177.300 -0.287 0.000 1.252 116 P CA -1.533 61.126 63.100 -0.735 0.000 0.802 116 P CB 0.160 31.260 31.700 -1.000 0.000 1.035 117 P HA 0.069 nan 4.420 nan 0.000 0.268 117 P C -0.079 177.123 177.300 -0.162 0.000 1.205 117 P CA 0.060 63.006 63.100 -0.257 0.000 0.771 117 P CB 0.177 31.607 31.700 -0.449 0.000 0.858 118 S N 0.819 116.444 115.700 -0.125 0.000 2.624 118 S HA 0.148 4.613 4.470 -0.008 0.000 0.263 118 S C 0.748 175.308 174.600 -0.068 0.000 1.287 118 S CA -0.434 57.716 58.200 -0.083 0.000 0.990 118 S CB 0.612 63.765 63.200 -0.079 0.000 0.950 118 S HN 0.406 nan 8.310 nan 0.000 0.561 119 D N 0.860 121.237 120.400 -0.038 0.000 2.183 119 D HA -0.074 4.561 4.640 -0.008 0.000 0.203 119 D C 1.532 177.817 176.300 -0.025 0.000 0.969 119 D CA 1.201 55.189 54.000 -0.020 0.000 0.842 119 D CB -0.083 40.715 40.800 -0.004 0.000 0.957 119 D HN 0.657 nan 8.370 nan 0.000 0.484 120 E N 1.169 121.349 120.200 -0.033 0.000 2.077 120 E HA -0.183 4.162 4.350 -0.008 0.000 0.193 120 E C 2.037 178.612 176.600 -0.041 0.000 0.989 120 E CA 0.725 57.105 56.400 -0.032 0.000 0.800 120 E CB -0.191 29.488 29.700 -0.036 0.000 0.746 120 E HN 0.280 nan 8.360 nan 0.000 0.452 121 Q N 0.263 120.028 119.800 -0.059 0.000 2.084 121 Q HA -0.141 4.194 4.340 -0.008 0.000 0.202 121 Q C 2.094 178.058 176.000 -0.061 0.000 0.978 121 Q CA 1.054 56.816 55.803 -0.068 0.000 0.844 121 Q CB -0.057 28.622 28.738 -0.098 0.000 0.898 121 Q HN 0.293 nan 8.270 nan 0.000 0.426 122 L N 0.448 121.636 121.223 -0.060 0.000 2.042 122 L HA -0.242 4.093 4.340 -0.008 0.000 0.210 122 L C 2.438 179.305 176.870 -0.006 0.000 1.076 122 L CA 1.527 56.349 54.840 -0.031 0.000 0.749 122 L CB -0.401 41.657 42.059 -0.002 0.000 0.893 122 L HN 0.178 nan 8.230 nan 0.000 0.432 123 K N 0.045 120.441 120.400 -0.006 0.000 2.113 123 K HA -0.158 4.157 4.320 -0.008 0.000 0.208 123 K C 1.842 178.439 176.600 -0.005 0.000 1.047 123 K CA 1.749 58.035 56.287 -0.001 0.000 0.928 123 K CB -0.300 32.198 32.500 -0.004 0.000 0.716 123 K HN 0.372 nan 8.250 nan 0.000 0.446 124 S N -0.204 115.487 115.700 -0.014 0.000 2.803 124 S HA 0.144 4.609 4.470 -0.008 0.000 0.228 124 S C 1.231 175.823 174.600 -0.013 0.000 0.953 124 S CA 0.200 58.391 58.200 -0.015 0.000 0.983 124 S CB -0.052 63.135 63.200 -0.022 0.000 0.784 124 S HN 0.478 nan 8.310 nan 0.000 0.498 125 G N 0.258 109.054 108.800 -0.007 0.000 2.196 125 G HA2 -0.267 3.688 3.960 -0.008 0.000 0.268 125 G HA3 -0.267 3.688 3.960 -0.008 0.000 0.268 125 G C 0.183 175.079 174.900 -0.007 0.000 0.975 125 G CA 0.591 45.691 45.100 0.001 0.000 0.648 125 G HN 0.724 nan 8.290 nan 0.000 0.538 126 T N -0.405 114.131 114.554 -0.030 0.000 2.930 126 T HA 0.826 5.171 4.350 -0.008 0.000 0.290 126 T C -0.203 174.441 174.700 -0.094 0.000 1.052 126 T CA 0.178 62.251 62.100 -0.045 0.000 1.017 126 T CB 2.246 71.085 68.868 -0.048 0.000 1.137 126 T HN 1.523 nan 8.240 nan 0.000 0.511 127 A N 1.234 123.974 122.820 -0.134 0.000 2.385 127 A HA 0.686 5.001 4.320 -0.008 0.000 0.290 127 A C -0.475 176.966 177.584 -0.239 0.000 1.094 127 A CA -0.715 51.160 52.037 -0.271 0.000 0.729 127 A CB 1.144 19.852 19.000 -0.487 0.000 1.194 127 A HN 0.607 nan 8.150 nan 0.000 0.442 128 S N 1.246 116.818 115.700 -0.213 0.000 2.433 128 S HA 0.527 4.992 4.470 -0.008 0.000 0.310 128 S C -0.185 174.325 174.600 -0.150 0.000 1.097 128 S CA -0.473 57.628 58.200 -0.165 0.000 1.103 128 S CB 1.262 64.395 63.200 -0.111 0.000 0.992 128 S HN 0.623 nan 8.310 nan 0.000 0.469 129 V N 4.256 124.093 119.914 -0.129 0.000 2.370 129 V HA 0.417 4.533 4.120 -0.008 0.000 0.279 129 V C -0.010 176.200 176.094 0.193 0.000 1.029 129 V CA -0.661 61.662 62.300 0.037 0.000 0.870 129 V CB 1.274 33.161 31.823 0.107 0.000 0.984 129 V HN 0.634 nan 8.190 nan 0.000 0.451 130 V N 3.997 124.101 119.914 0.317 0.000 2.547 130 V HA 0.430 4.545 4.120 -0.008 0.000 0.299 130 V C -0.076 176.347 176.094 0.549 0.000 1.040 130 V CA -0.440 62.094 62.300 0.391 0.000 0.913 130 V CB 1.789 33.757 31.823 0.241 0.000 0.992 130 V HN 1.018 nan 8.190 nan 0.000 0.449 131 c N 6.662 125.552 118.600 0.483 0.000 2.369 131 c HA 0.785 5.350 4.570 -0.008 0.000 0.322 131 c C -0.678 173.558 174.090 0.242 0.000 1.258 131 c CA -0.647 55.841 56.329 0.265 0.000 1.487 131 c CB 0.432 42.933 42.510 -0.015 0.000 2.165 131 c HN 0.857 nan 8.230 nan 0.000 0.483 132 L N 6.784 128.154 121.223 0.246 0.000 2.333 132 L HA 0.753 5.088 4.340 -0.008 0.000 0.280 132 L C -1.306 175.640 176.870 0.126 0.000 1.004 132 L CA -0.145 54.856 54.840 0.268 0.000 0.820 132 L CB 1.304 43.647 42.059 0.473 0.000 1.247 132 L HN 0.574 nan 8.230 nan 0.000 0.416 133 L N 5.420 126.704 121.223 0.102 0.000 2.264 133 L HA 0.501 4.836 4.340 -0.008 0.000 0.287 133 L C -0.116 176.891 176.870 0.228 0.000 1.039 133 L CA 0.079 54.923 54.840 0.006 0.000 0.829 133 L CB 0.651 42.594 42.059 -0.193 0.000 1.211 133 L HN 0.620 nan 8.230 nan 0.000 0.427 134 N N 2.999 121.798 118.700 0.165 0.000 2.473 134 N HA 0.250 4.985 4.740 -0.008 0.000 0.291 134 N C -0.505 175.147 175.510 0.237 0.000 1.083 134 N CA -0.334 52.858 53.050 0.237 0.000 0.951 134 N CB 0.814 39.460 38.487 0.265 0.000 1.164 134 N HN 0.369 nan 8.380 nan 0.000 0.480 135 N N 1.821 120.632 118.700 0.184 0.000 2.650 135 N HA -0.242 4.493 4.740 -0.008 0.000 0.300 135 N C -1.150 174.450 175.510 0.151 0.000 1.197 135 N CA 1.044 54.153 53.050 0.099 0.000 0.746 135 N CB -1.121 37.411 38.487 0.076 0.000 0.976 135 N HN 0.456 nan 8.380 nan 0.000 0.558 136 F N -0.288 119.694 119.950 0.054 0.000 2.650 136 F HA 0.815 5.338 4.527 -0.008 0.000 0.320 136 F C -0.916 175.022 175.800 0.231 0.000 1.091 136 F CA -1.399 56.622 58.000 0.037 0.000 0.962 136 F CB 1.419 40.308 39.000 -0.186 0.000 1.363 136 F HN 0.093 nan 8.300 nan 0.000 0.482 137 Y N 1.808 122.322 120.300 0.356 0.000 2.480 137 Y HA 0.544 5.089 4.550 -0.009 0.000 0.329 137 Y C -2.972 173.217 175.900 0.483 0.000 1.127 137 Y CA -2.218 56.093 58.100 0.352 0.000 1.037 137 Y CB 2.501 41.060 38.460 0.166 0.000 1.320 137 Y HN 0.516 nan 8.280 nan 0.000 0.446 138 P HA 0.107 nan 4.420 nan 0.000 0.274 138 P C 0.099 177.393 177.300 -0.009 0.000 1.260 138 P CA -0.044 62.734 63.100 -0.535 0.000 0.793 138 P CB 0.948 32.425 31.700 -0.371 0.000 1.048 139 R N 0.030 120.369 120.500 -0.268 0.000 2.189 139 R HA -0.094 4.241 4.340 -0.008 0.000 0.223 139 R C 0.019 176.360 176.300 0.069 0.000 1.092 139 R CA 0.952 56.856 56.100 -0.328 0.000 0.989 139 R CB -0.202 29.572 30.300 -0.877 0.000 0.876 139 R HN 0.414 nan 8.270 nan 0.000 0.457 140 E N 0.747 120.952 120.200 0.009 0.000 2.265 140 E HA 0.255 4.600 4.350 -0.008 0.000 0.272 140 E C -0.992 175.652 176.600 0.073 0.000 1.067 140 E CA 0.246 56.646 56.400 -0.000 0.000 0.900 140 E CB 1.513 31.164 29.700 -0.082 0.000 1.017 140 E HN 0.395 nan 8.360 nan 0.000 0.431 141 A N 3.792 126.651 122.820 0.066 0.000 2.556 141 A HA 0.726 5.041 4.320 -0.008 0.000 0.294 141 A C -1.028 176.529 177.584 -0.045 0.000 1.091 141 A CA -0.822 51.210 52.037 -0.008 0.000 0.704 141 A CB 1.632 20.486 19.000 -0.242 0.000 1.300 141 A HN 0.428 nan 8.150 nan 0.000 0.406 142 K N 0.869 121.227 120.400 -0.071 0.000 2.443 142 K HA 0.655 4.970 4.320 -0.008 0.000 0.252 142 K C -1.993 174.554 176.600 -0.089 0.000 0.933 142 K CA -0.422 55.832 56.287 -0.056 0.000 0.792 142 K CB 2.129 34.600 32.500 -0.048 0.000 1.185 142 K HN 0.476 nan 8.250 nan 0.000 0.425 143 V N 4.267 124.133 119.914 -0.080 0.000 2.483 143 V HA 0.349 4.464 4.120 -0.008 0.000 0.297 143 V C -0.899 175.121 176.094 -0.124 0.000 1.027 143 V CA -0.750 61.465 62.300 -0.142 0.000 0.855 143 V CB 1.631 33.380 31.823 -0.123 0.000 0.995 143 V HN 0.790 nan 8.190 nan 0.000 0.424 144 Q N 2.990 122.686 119.800 -0.172 0.000 2.353 144 Q HA 0.484 4.819 4.340 -0.008 0.000 0.268 144 Q C -1.567 174.338 176.000 -0.158 0.000 1.045 144 Q CA -0.529 55.233 55.803 -0.068 0.000 0.811 144 Q CB 2.808 31.522 28.738 -0.039 0.000 1.305 144 Q HN 0.706 nan 8.270 nan 0.000 0.447 145 W N 2.177 123.480 121.300 0.005 0.000 2.449 145 W HA 0.429 5.084 4.660 -0.009 0.000 0.331 145 W C -0.053 176.451 176.519 -0.026 0.000 1.119 145 W CA -0.413 56.939 57.345 0.011 0.000 1.240 145 W CB 1.070 30.553 29.460 0.038 0.000 1.251 145 W HN 0.127 nan 8.180 nan 0.000 0.576 146 K N 2.374 122.894 120.400 0.199 0.000 2.443 146 K HA 0.597 4.912 4.320 -0.008 0.000 0.252 146 K C -1.539 175.039 176.600 -0.035 0.000 0.933 146 K CA -1.070 55.243 56.287 0.043 0.000 0.792 146 K CB 2.374 34.863 32.500 -0.018 0.000 1.185 146 K HN 0.208 nan 8.250 nan 0.000 0.425 147 V N 2.571 122.383 119.914 -0.171 0.000 2.444 147 V HA 0.124 4.239 4.120 -0.008 0.000 0.294 147 V C -0.384 175.481 176.094 -0.382 0.000 1.022 147 V CA -0.621 61.420 62.300 -0.433 0.000 0.850 147 V CB 1.265 32.760 31.823 -0.548 0.000 0.992 147 V HN 0.817 nan 8.190 nan 0.000 0.426 148 D N 4.310 124.501 120.400 -0.348 0.000 2.697 148 D HA -0.179 4.456 4.640 -0.008 0.000 0.238 148 D C 0.492 176.716 176.300 -0.127 0.000 1.152 148 D CA 0.840 54.727 54.000 -0.189 0.000 0.666 148 D CB -0.858 39.881 40.800 -0.101 0.000 1.037 148 D HN 0.840 nan 8.370 nan 0.000 0.423 149 N N -1.819 116.805 118.700 -0.128 0.000 2.686 149 N HA -0.173 4.562 4.740 -0.008 0.000 0.261 149 N C -0.263 175.206 175.510 -0.068 0.000 1.001 149 N CA 1.468 54.468 53.050 -0.084 0.000 0.764 149 N CB -0.992 37.455 38.487 -0.066 0.000 0.898 149 N HN 0.634 nan 8.380 nan 0.000 0.544 150 A N -0.068 122.707 122.820 -0.075 0.000 2.520 150 A HA 0.656 4.971 4.320 -0.008 0.000 0.298 150 A C -0.408 177.149 177.584 -0.044 0.000 1.051 150 A CA -0.783 51.220 52.037 -0.056 0.000 0.690 150 A CB 1.567 20.527 19.000 -0.067 0.000 1.281 150 A HN 0.212 nan 8.150 nan 0.000 0.402 151 L N 1.101 122.313 121.223 -0.018 0.000 2.417 151 L HA 0.420 4.756 4.340 -0.008 0.000 0.268 151 L C 0.041 176.923 176.870 0.020 0.000 1.158 151 L CA 0.513 55.359 54.840 0.010 0.000 0.819 151 L CB 0.817 42.883 42.059 0.012 0.000 1.112 151 L HN 0.698 nan 8.230 nan 0.000 0.458 152 Q N 2.422 122.261 119.800 0.064 0.000 2.309 152 Q HA 0.555 4.890 4.340 -0.008 0.000 0.264 152 Q C -1.122 174.916 176.000 0.065 0.000 1.008 152 Q CA -0.487 55.347 55.803 0.052 0.000 0.853 152 Q CB 2.006 30.783 28.738 0.066 0.000 1.314 152 Q HN 0.792 nan 8.270 nan 0.000 0.448 153 S N -1.183 114.538 115.700 0.035 0.000 2.547 153 S HA 0.713 5.178 4.470 -0.008 0.000 0.281 153 S C 0.547 175.159 174.600 0.020 0.000 1.118 153 S CA -0.041 58.180 58.200 0.036 0.000 0.947 153 S CB 1.783 65.000 63.200 0.027 0.000 1.053 153 S HN 0.905 nan 8.310 nan 0.000 0.482 154 G N 2.344 111.158 108.800 0.023 0.000 2.176 154 G HA2 -0.274 3.681 3.960 -0.008 0.000 0.253 154 G HA3 -0.274 3.681 3.960 -0.008 0.000 0.253 154 G C 0.178 175.076 174.900 -0.003 0.000 0.979 154 G CA 0.254 45.362 45.100 0.012 0.000 0.641 154 G HN 1.240 nan 8.290 nan 0.000 0.530 155 N N 0.105 118.792 118.700 -0.022 0.000 2.351 155 N HA 0.307 5.042 4.740 -0.008 0.000 0.254 155 N C 0.215 175.665 175.510 -0.100 0.000 1.241 155 N CA 0.591 53.610 53.050 -0.052 0.000 0.883 155 N CB 0.312 38.765 38.487 -0.058 0.000 1.202 155 N HN 0.806 nan 8.380 nan 0.000 0.512 156 S N -0.633 115.027 115.700 -0.067 0.000 2.568 156 S HA 0.591 5.056 4.470 -0.008 0.000 0.302 156 S C -0.572 174.040 174.600 0.020 0.000 1.082 156 S CA -0.682 57.479 58.200 -0.067 0.000 1.009 156 S CB 2.424 65.620 63.200 -0.007 0.000 1.069 156 S HN 0.144 nan 8.310 nan 0.000 0.500 157 Q N 0.692 120.518 119.800 0.044 0.000 2.375 157 Q HA 0.426 4.761 4.340 -0.008 0.000 0.271 157 Q C -1.053 175.005 176.000 0.096 0.000 1.074 157 Q CA -0.660 55.179 55.803 0.060 0.000 0.808 157 Q CB 2.351 31.110 28.738 0.035 0.000 1.327 157 Q HN 0.856 nan 8.270 nan 0.000 0.441 158 E N 0.486 120.744 120.200 0.097 0.000 2.263 158 E HA 0.673 5.018 4.350 -0.008 0.000 0.264 158 E C -1.072 175.579 176.600 0.086 0.000 0.923 158 E CA -0.860 55.607 56.400 0.111 0.000 0.802 158 E CB 2.269 32.043 29.700 0.123 0.000 1.228 158 E HN 0.264 nan 8.360 nan 0.000 0.417 159 S N 0.760 116.516 115.700 0.093 0.000 2.521 159 S HA 0.507 4.972 4.470 -0.008 0.000 0.295 159 S C -1.082 173.575 174.600 0.096 0.000 1.098 159 S CA -0.588 57.658 58.200 0.078 0.000 0.999 159 S CB 1.435 64.677 63.200 0.069 0.000 1.034 159 S HN 0.387 nan 8.310 nan 0.000 0.483 160 V N 3.557 123.522 119.914 0.085 0.000 2.769 160 V HA 0.600 4.715 4.120 -0.008 0.000 0.312 160 V C 0.563 176.716 176.094 0.098 0.000 1.061 160 V CA -0.770 61.590 62.300 0.101 0.000 0.931 160 V CB 2.150 34.010 31.823 0.061 0.000 1.010 160 V HN 1.028 nan 8.190 nan 0.000 0.433 161 T N 0.298 114.925 114.554 0.122 0.000 2.824 161 T HA 0.560 4.905 4.350 -0.008 0.000 0.277 161 T C -0.199 174.602 174.700 0.169 0.000 0.975 161 T CA -0.510 61.655 62.100 0.108 0.000 0.966 161 T CB 1.545 70.459 68.868 0.077 0.000 1.054 161 T HN 0.626 nan 8.240 nan 0.000 0.533 162 E N 0.037 120.307 120.200 0.116 0.000 2.319 162 E HA 0.188 4.534 4.350 -0.008 0.000 0.268 162 E C -0.179 176.448 176.600 0.045 0.000 1.050 162 E CA -0.610 55.870 56.400 0.135 0.000 0.878 162 E CB 0.920 30.660 29.700 0.066 0.000 1.066 162 E HN 0.674 nan 8.360 nan 0.000 0.406 163 Q N 2.318 122.099 119.800 -0.032 0.000 2.320 163 Q HA -0.092 4.243 4.340 -0.008 0.000 0.311 163 Q C -0.694 175.171 176.000 -0.224 0.000 1.083 163 Q CA 0.232 55.802 55.803 -0.389 0.000 1.001 163 Q CB 0.251 28.808 28.738 -0.301 0.000 1.074 163 Q HN 0.538 nan 8.270 nan 0.000 0.379 164 D N 1.631 121.889 120.400 -0.236 0.000 2.478 164 D HA -0.089 4.546 4.640 -0.008 0.000 0.234 164 D C 0.800 177.041 176.300 -0.098 0.000 1.154 164 D CA 0.921 54.844 54.000 -0.128 0.000 0.874 164 D CB 0.877 41.608 40.800 -0.114 0.000 1.198 164 D HN 0.640 nan 8.370 nan 0.000 0.455 165 S N 2.818 118.483 115.700 -0.059 0.000 2.357 165 S HA -0.069 4.396 4.470 -0.008 0.000 0.221 165 S C 0.696 175.273 174.600 -0.039 0.000 1.031 165 S CA 0.649 58.824 58.200 -0.042 0.000 0.982 165 S CB 0.077 63.262 63.200 -0.024 0.000 0.853 165 S HN 0.374 nan 8.310 nan 0.000 0.458 166 K N 1.513 121.892 120.400 -0.036 0.000 2.526 166 K HA 0.417 4.732 4.320 -0.008 0.000 0.214 166 K C -0.769 175.807 176.600 -0.041 0.000 1.088 166 K CA 0.125 56.393 56.287 -0.032 0.000 1.058 166 K CB 0.889 33.377 32.500 -0.019 0.000 1.653 166 K HN 0.340 nan 8.250 nan 0.000 0.521 167 D N -0.715 119.649 120.400 -0.059 0.000 1.707 167 D HA -0.125 4.510 4.640 -0.008 0.000 0.835 167 D C -0.485 175.756 176.300 -0.099 0.000 0.337 167 D CA 0.775 54.737 54.000 -0.065 0.000 1.351 167 D CB -0.191 40.576 40.800 -0.055 0.000 0.996 167 D HN 0.080 nan 8.370 nan 0.000 0.370 168 S N 0.007 115.630 115.700 -0.128 0.000 3.593 168 S HA -0.119 4.346 4.470 -0.008 0.000 0.301 168 S C 0.206 174.675 174.600 -0.219 0.000 1.209 168 S CA 1.204 59.297 58.200 -0.178 0.000 0.878 168 S CB -2.300 60.793 63.200 -0.179 0.000 1.000 168 S HN 0.781 nan 8.310 nan 0.000 0.578 169 T N -0.902 113.508 114.554 -0.240 0.000 2.925 169 T HA 0.770 5.115 4.350 -0.008 0.000 0.285 169 T C -0.143 174.239 174.700 -0.529 0.000 1.021 169 T CA -0.702 61.240 62.100 -0.264 0.000 1.042 169 T CB 1.132 69.939 68.868 -0.101 0.000 1.037 169 T HN 0.134 nan 8.240 nan 0.000 0.481 170 Y N 0.253 120.332 120.300 -0.369 0.000 2.408 170 Y HA 0.656 5.201 4.550 -0.009 0.000 0.324 170 Y C 0.896 176.482 175.900 -0.523 0.000 1.302 170 Y CA -0.771 57.030 58.100 -0.499 0.000 1.384 170 Y CB 1.526 39.531 38.460 -0.759 0.000 1.367 170 Y HN 0.791 nan 8.280 nan 0.000 0.525 171 S N 0.823 116.482 115.700 -0.068 0.000 2.541 171 S HA 0.633 5.098 4.470 -0.008 0.000 0.271 171 S C -1.834 172.923 174.600 0.260 0.000 1.133 171 S CA -0.768 57.522 58.200 0.151 0.000 0.876 171 S CB 1.923 65.211 63.200 0.146 0.000 1.105 171 S HN 0.544 nan 8.310 nan 0.000 0.470 172 L N 2.438 123.895 121.223 0.391 0.000 2.431 172 L HA 0.818 5.153 4.340 -0.008 0.000 0.266 172 L C -0.756 176.248 176.870 0.223 0.000 0.978 172 L CA -0.175 54.845 54.840 0.299 0.000 0.822 172 L CB 1.960 44.242 42.059 0.372 0.000 1.310 172 L HN 0.838 nan 8.230 nan 0.000 0.409 173 S N 1.901 117.711 115.700 0.183 0.000 2.536 173 S HA 0.755 5.221 4.470 -0.008 0.000 0.298 173 S C -0.810 173.906 174.600 0.193 0.000 1.083 173 S CA -0.611 57.703 58.200 0.190 0.000 0.995 173 S CB 1.879 65.182 63.200 0.172 0.000 1.058 173 S HN 0.645 nan 8.310 nan 0.000 0.488 174 S N 1.582 117.433 115.700 0.252 0.000 2.561 174 S HA 0.696 5.161 4.470 -0.008 0.000 0.303 174 S C -0.897 173.955 174.600 0.419 0.000 1.110 174 S CA -0.441 57.958 58.200 0.331 0.000 1.034 174 S CB 1.074 64.505 63.200 0.385 0.000 1.010 174 S HN 0.840 nan 8.310 nan 0.000 0.482 175 T N 5.332 120.034 114.554 0.245 0.000 2.829 175 T HA 0.487 4.832 4.350 -0.008 0.000 0.280 175 T C -0.837 173.782 174.700 -0.136 0.000 0.999 175 T CA -0.601 61.555 62.100 0.093 0.000 0.983 175 T CB 1.133 70.025 68.868 0.038 0.000 0.968 175 T HN 0.633 nan 8.240 nan 0.000 0.446 176 L N 2.725 123.704 121.223 -0.405 0.000 2.313 176 L HA 0.539 4.875 4.340 -0.008 0.000 0.283 176 L C -0.480 176.203 176.870 -0.313 0.000 1.013 176 L CA -0.415 54.058 54.840 -0.612 0.000 0.816 176 L CB 1.583 42.999 42.059 -1.072 0.000 1.236 176 L HN 0.667 nan 8.230 nan 0.000 0.419 177 T N 5.554 119.986 114.554 -0.203 0.000 2.807 177 T HA 0.636 4.981 4.350 -0.008 0.000 0.279 177 T C -0.363 174.287 174.700 -0.085 0.000 0.993 177 T CA -0.307 61.715 62.100 -0.130 0.000 0.970 177 T CB 1.468 70.281 68.868 -0.091 0.000 0.950 177 T HN 0.355 nan 8.240 nan 0.000 0.441 178 L N 1.843 123.032 121.223 -0.057 0.000 2.333 178 L HA 0.612 4.947 4.340 -0.008 0.000 0.263 178 L C 0.585 177.464 176.870 0.015 0.000 1.014 178 L CA -1.201 53.648 54.840 0.014 0.000 0.820 178 L CB 2.227 44.349 42.059 0.104 0.000 1.352 178 L HN 0.671 nan 8.230 nan 0.000 0.421 179 S N -0.363 115.365 115.700 0.046 0.000 2.593 179 S HA 0.136 4.601 4.470 -0.008 0.000 0.269 179 S C 0.782 175.431 174.600 0.081 0.000 1.334 179 S CA -0.582 57.644 58.200 0.044 0.000 1.015 179 S CB 1.342 64.570 63.200 0.046 0.000 0.912 179 S HN 0.676 nan 8.310 nan 0.000 0.541 180 K N 0.991 121.431 120.400 0.068 0.000 2.057 180 K HA -0.143 4.172 4.320 -0.008 0.000 0.207 180 K C 2.241 178.926 176.600 0.142 0.000 1.049 180 K CA 1.427 57.784 56.287 0.116 0.000 0.931 180 K CB -1.027 31.518 32.500 0.075 0.000 0.714 180 K HN 0.795 nan 8.250 nan 0.000 0.440 181 A N 1.854 124.728 122.820 0.089 0.000 1.892 181 A HA -0.215 4.100 4.320 -0.008 0.000 0.218 181 A C 1.819 179.451 177.584 0.080 0.000 1.188 181 A CA 2.149 54.227 52.037 0.067 0.000 0.631 181 A CB -0.570 18.456 19.000 0.042 0.000 0.822 181 A HN 0.366 nan 8.150 nan 0.000 0.447 182 D N -1.997 118.473 120.400 0.115 0.000 2.144 182 D HA -0.125 4.510 4.640 -0.008 0.000 0.200 182 D C 1.686 178.144 176.300 0.265 0.000 0.978 182 D CA 1.408 55.501 54.000 0.156 0.000 0.833 182 D CB -0.403 40.506 40.800 0.182 0.000 0.961 182 D HN 0.587 nan 8.370 nan 0.000 0.470 183 Y N 2.134 122.525 120.300 0.151 0.000 2.165 183 Y HA -0.162 4.383 4.550 -0.008 0.000 0.286 183 Y C 1.814 177.843 175.900 0.215 0.000 1.155 183 Y CA 1.506 59.727 58.100 0.201 0.000 1.164 183 Y CB -0.091 38.405 38.460 0.059 0.000 0.978 183 Y HN -0.029 nan 8.280 nan 0.000 0.513 184 E N -0.252 119.973 120.200 0.043 0.000 2.427 184 E HA -0.102 4.243 4.350 -0.008 0.000 0.196 184 E C 1.679 178.216 176.600 -0.105 0.000 1.028 184 E CA 0.464 56.812 56.400 -0.085 0.000 0.864 184 E CB -0.006 29.694 29.700 -0.001 0.000 0.813 184 E HN 0.544 nan 8.360 nan 0.000 0.514 185 K N 0.038 120.353 120.400 -0.142 0.000 2.418 185 K HA 0.033 4.348 4.320 -0.008 0.000 0.195 185 K C 0.614 176.979 176.600 -0.391 0.000 1.035 185 K CA 0.533 56.642 56.287 -0.298 0.000 1.003 185 K CB 0.258 32.486 32.500 -0.454 0.000 0.793 185 K HN 0.120 nan 8.250 nan 0.000 0.494 186 H N -0.839 118.205 119.070 -0.043 0.000 2.771 186 H HA 0.198 4.749 4.556 -0.008 0.000 0.367 186 H C 0.342 175.601 175.328 -0.115 0.000 1.172 186 H CA -0.416 55.569 56.048 -0.105 0.000 1.186 186 H CB 2.315 31.969 29.762 -0.180 0.000 1.790 186 H HN -0.232 nan 8.280 nan 0.000 0.556 187 K N 0.254 120.633 120.400 -0.035 0.000 2.403 187 K HA 0.194 4.509 4.320 -0.008 0.000 0.199 187 K C -0.464 176.073 176.600 -0.105 0.000 1.199 187 K CA 0.389 56.652 56.287 -0.039 0.000 0.924 187 K CB 0.816 33.296 32.500 -0.033 0.000 1.137 187 K HN 0.244 nan 8.250 nan 0.000 0.510 188 V N 2.567 122.323 119.914 -0.263 0.000 2.384 188 V HA 0.377 4.492 4.120 -0.008 0.000 0.287 188 V C -1.266 174.528 176.094 -0.501 0.000 1.020 188 V CA -0.793 61.349 62.300 -0.262 0.000 0.850 188 V CB 0.914 32.634 31.823 -0.170 0.000 0.987 188 V HN 0.050 nan 8.190 nan 0.000 0.436 189 Y N 2.845 122.913 120.300 -0.386 0.000 2.341 189 Y HA 0.777 5.322 4.550 -0.008 0.000 0.338 189 Y C 0.329 176.124 175.900 -0.175 0.000 0.965 189 Y CA -0.431 57.490 58.100 -0.298 0.000 1.108 189 Y CB 2.153 40.268 38.460 -0.575 0.000 1.180 189 Y HN 0.749 nan 8.280 nan 0.000 0.458 190 A N 1.873 124.744 122.820 0.086 0.000 2.475 190 A HA 0.667 4.982 4.320 -0.008 0.000 0.301 190 A C -1.614 175.929 177.584 -0.068 0.000 1.059 190 A CA -0.708 51.341 52.037 0.020 0.000 0.710 190 A CB 1.169 20.143 19.000 -0.044 0.000 1.288 190 A HN 0.819 nan 8.150 nan 0.000 0.408 191 c N 1.717 120.177 118.600 -0.234 0.000 2.301 191 c HA 0.689 5.254 4.570 -0.008 0.000 0.323 191 c C -0.156 173.731 174.090 -0.338 0.000 1.265 191 c CA -0.281 55.714 56.329 -0.557 0.000 1.503 191 c CB -0.343 41.832 42.510 -0.558 0.000 2.195 191 c HN 0.901 nan 8.230 nan 0.000 0.477 192 E N 4.171 124.187 120.200 -0.305 0.000 2.151 192 E HA 0.586 4.931 4.350 -0.008 0.000 0.275 192 E C -1.260 175.217 176.600 -0.205 0.000 0.936 192 E CA -0.347 55.934 56.400 -0.199 0.000 0.777 192 E CB 1.418 31.036 29.700 -0.137 0.000 1.108 192 E HN 0.612 nan 8.360 nan 0.000 0.401 193 V N 4.347 124.153 119.914 -0.179 0.000 2.384 193 V HA 0.310 4.425 4.120 -0.008 0.000 0.287 193 V C -0.208 175.811 176.094 -0.125 0.000 1.020 193 V CA -0.564 61.630 62.300 -0.176 0.000 0.850 193 V CB 1.734 33.430 31.823 -0.211 0.000 0.987 193 V HN 0.727 nan 8.190 nan 0.000 0.436 194 T N 4.713 119.209 114.554 -0.097 0.000 2.824 194 T HA 0.602 4.947 4.350 -0.008 0.000 0.280 194 T C -0.762 173.928 174.700 -0.017 0.000 0.995 194 T CA -0.379 61.687 62.100 -0.057 0.000 1.009 194 T CB 0.855 69.691 68.868 -0.054 0.000 0.955 194 T HN 0.791 nan 8.240 nan 0.000 0.452 195 H N 1.691 120.693 119.070 -0.114 0.000 3.151 195 H HA 0.113 4.664 4.556 -0.008 0.000 0.333 195 H C 0.606 175.900 175.328 -0.057 0.000 1.093 195 H CA -0.397 55.585 56.048 -0.109 0.000 1.342 195 H CB 1.392 31.051 29.762 -0.172 0.000 1.983 195 H HN 0.625 nan 8.280 nan 0.000 0.503 196 Q N 2.371 121.961 119.800 -0.351 0.000 2.293 196 Q HA -0.187 4.148 4.340 -0.008 0.000 0.218 196 Q C 1.295 177.317 176.000 0.037 0.000 1.015 196 Q CA 2.321 58.019 55.803 -0.176 0.000 0.941 196 Q CB -0.166 28.424 28.738 -0.246 0.000 0.979 196 Q HN 0.734 nan 8.270 nan 0.000 0.416 197 G N -0.849 108.112 108.800 0.268 0.000 3.371 197 G HA2 0.298 4.253 3.960 -0.008 0.000 0.248 197 G HA3 0.298 4.253 3.960 -0.008 0.000 0.248 197 G C -0.261 174.712 174.900 0.122 0.000 1.161 197 G CA -0.227 45.000 45.100 0.212 0.000 0.796 197 G HN -0.018 nan 8.290 nan 0.000 0.539 198 L N 0.669 121.947 121.223 0.091 0.000 2.349 198 L HA 0.457 4.792 4.340 -0.008 0.000 0.278 198 L C 1.145 178.023 176.870 0.013 0.000 0.996 198 L CA -0.155 54.705 54.840 0.033 0.000 0.825 198 L CB 1.837 43.909 42.059 0.021 0.000 1.243 198 L HN -0.012 nan 8.230 nan 0.000 0.412 199 S N 0.368 116.070 115.700 0.003 0.000 2.428 199 S HA 0.107 4.572 4.470 -0.008 0.000 0.230 199 S C 0.481 175.074 174.600 -0.011 0.000 1.014 199 S CA 0.437 58.635 58.200 -0.003 0.000 0.957 199 S CB 0.100 63.298 63.200 -0.003 0.000 0.784 199 S HN 0.656 nan 8.310 nan 0.000 0.499 200 S N 1.152 116.842 115.700 -0.017 0.000 2.569 200 S HA 0.483 4.948 4.470 -0.008 0.000 0.280 200 S C -2.944 171.635 174.600 -0.035 0.000 1.111 200 S CA -1.255 56.930 58.200 -0.025 0.000 0.887 200 S CB 1.850 65.035 63.200 -0.025 0.000 1.095 200 S HN 0.084 nan 8.310 nan 0.000 0.476 201 P HA 0.212 nan 4.420 nan 0.000 0.271 201 P C -0.731 176.527 177.300 -0.069 0.000 1.220 201 P CA -0.189 62.876 63.100 -0.060 0.000 0.768 201 P CB 0.434 32.097 31.700 -0.062 0.000 0.848 202 V N 4.121 123.982 119.914 -0.088 0.000 2.649 202 V HA 0.259 4.374 4.120 -0.008 0.000 0.292 202 V C 0.812 176.841 176.094 -0.109 0.000 1.055 202 V CA 0.490 62.732 62.300 -0.097 0.000 1.023 202 V CB 1.162 32.913 31.823 -0.120 0.000 0.992 202 V HN 0.659 nan 8.190 nan 0.000 0.480 203 T N 4.540 119.037 114.554 -0.095 0.000 2.876 203 T HA 0.613 4.958 4.350 -0.008 0.000 0.289 203 T C -0.797 173.853 174.700 -0.083 0.000 1.014 203 T CA -0.764 61.278 62.100 -0.098 0.000 0.986 203 T CB 1.788 70.611 68.868 -0.075 0.000 1.021 203 T HN 0.557 nan 8.240 nan 0.000 0.458 204 K N 1.500 121.851 120.400 -0.081 0.000 2.482 204 K HA 0.742 5.057 4.320 -0.008 0.000 0.251 204 K C -1.214 175.395 176.600 0.015 0.000 0.936 204 K CA -0.502 55.763 56.287 -0.038 0.000 0.791 204 K CB 1.557 34.014 32.500 -0.072 0.000 1.213 204 K HN 0.766 nan 8.250 nan 0.000 0.428 205 S N 1.610 117.354 115.700 0.073 0.000 2.607 205 S HA 0.834 5.299 4.470 -0.008 0.000 0.273 205 S C -1.192 173.540 174.600 0.220 0.000 1.148 205 S CA -1.032 57.229 58.200 0.103 0.000 0.833 205 S CB 0.935 64.146 63.200 0.018 0.000 1.130 205 S HN 0.499 nan 8.310 nan 0.000 0.470 206 F N -1.005 119.031 119.950 0.144 0.000 2.645 206 F HA 0.810 5.332 4.527 -0.008 0.000 0.310 206 F C -1.559 174.351 175.800 0.183 0.000 1.102 206 F CA -1.163 56.922 58.000 0.141 0.000 0.952 206 F CB 0.941 40.032 39.000 0.151 0.000 1.326 206 F HN 0.572 nan 8.300 nan 0.000 0.456 207 N N 1.039 119.867 118.700 0.213 0.000 2.342 207 N HA 0.407 5.142 4.740 -0.008 0.000 0.293 207 N C 0.359 176.012 175.510 0.239 0.000 1.026 207 N CA -1.107 52.007 53.050 0.107 0.000 0.857 207 N CB 2.445 40.979 38.487 0.079 0.000 1.256 207 N HN 0.761 nan 8.380 nan 0.000 0.484 208 R N 1.814 122.432 120.500 0.198 0.000 2.119 208 R HA -0.173 4.162 4.340 -0.008 0.000 0.246 208 R C 1.704 178.105 176.300 0.168 0.000 1.146 208 R CA 2.082 58.312 56.100 0.217 0.000 0.962 208 R CB -0.500 29.797 30.300 -0.006 0.000 0.863 208 R HN 0.816 nan 8.270 nan 0.000 0.442 209 G N 0.505 109.369 108.800 0.107 0.000 2.505 209 G HA2 -0.193 3.762 3.960 -0.008 0.000 0.214 209 G HA3 -0.193 3.762 3.960 -0.008 0.000 0.214 209 G C 0.159 175.127 174.900 0.113 0.000 1.237 209 G CA 0.377 45.530 45.100 0.088 0.000 0.802 209 G HN 0.338 nan 8.290 nan 0.000 0.549 210 E N 0.000 120.268 120.200 0.114 0.000 2.725 210 E HA 0.000 4.345 4.350 -0.008 0.000 0.291 210 E CA 0.000 56.465 56.400 0.108 0.000 0.976 210 E CB 0.000 29.761 29.700 0.102 0.000 0.812 210 E HN 0.000 nan 8.360 nan 0.000 0.440