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 1lru_1_B DATA FIRST_RESID 1 DATA SEQUENCE SVLQVLHIPD ERLRKVAKPV EEVNAEIQRI VDDMFETMYA EEGIGLAATQ DATA SEQUENCE VDIHQRIIVI DVSENRDERL VLINPELLEK SGETGIEEGC LSIPEQRALV DATA SEQUENCE PRAEKVKIRA LDRDGKPFEL EADGLLAICI QHEMDHLVGK LFMDYLSPLK DATA SEQUENCE QQRIRQKVEK LDRL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.619 174.600 0.032 0.000 1.055 1 S CA 0.000 58.217 58.200 0.029 0.000 1.107 1 S CB 0.000 63.211 63.200 0.018 0.000 0.593 2 V N 2.533 122.465 119.914 0.030 0.000 2.530 2 V HA 0.370 4.477 4.120 -0.022 0.000 0.282 2 V C -0.007 176.095 176.094 0.013 0.000 1.048 2 V CA -0.328 61.990 62.300 0.030 0.000 0.997 2 V CB 0.581 32.425 31.823 0.035 0.000 0.987 2 V HN 0.705 nan 8.190 nan 0.000 0.477 3 L N 3.730 124.956 121.223 0.004 0.000 2.360 3 L HA 0.524 4.851 4.340 -0.022 0.000 0.271 3 L C 0.096 176.958 176.870 -0.013 0.000 1.057 3 L CA -0.654 54.180 54.840 -0.011 0.000 0.803 3 L CB 1.215 43.259 42.059 -0.026 0.000 1.207 3 L HN 0.582 nan 8.230 nan 0.000 0.445 4 Q N 0.850 120.637 119.800 -0.023 0.000 2.314 4 Q HA 0.300 4.627 4.340 -0.022 0.000 0.258 4 Q C -1.157 174.823 176.000 -0.033 0.000 0.954 4 Q CA -0.266 55.518 55.803 -0.032 0.000 0.890 4 Q CB 1.434 30.144 28.738 -0.048 0.000 1.210 4 Q HN 0.405 nan 8.270 nan 0.000 0.410 5 V N 6.366 126.272 119.914 -0.013 0.000 2.350 5 V HA 0.228 4.335 4.120 -0.022 0.000 0.276 5 V C 0.083 176.194 176.094 0.029 0.000 1.028 5 V CA -0.575 61.743 62.300 0.030 0.000 0.860 5 V CB 0.739 32.629 31.823 0.112 0.000 0.990 5 V HN 0.783 nan 8.190 nan 0.000 0.453 6 L N 5.709 126.943 121.223 0.018 0.000 2.483 6 L HA 0.299 4.626 4.340 -0.022 0.000 0.275 6 L C 0.281 177.275 176.870 0.206 0.000 1.220 6 L CA 0.288 55.140 54.840 0.019 0.000 0.833 6 L CB -0.017 42.054 42.059 0.019 0.000 1.102 6 L HN 0.648 nan 8.230 nan 0.000 0.490 7 H N 1.213 120.281 119.070 -0.004 0.000 2.797 7 H HA 0.461 5.003 4.556 -0.023 0.000 0.372 7 H C -0.331 174.994 175.328 -0.004 0.000 1.168 7 H CA -1.213 54.836 56.048 0.001 0.000 1.163 7 H CB 2.336 32.102 29.762 0.006 0.000 1.778 7 H HN 0.524 nan 8.280 nan 0.000 0.551 8 I N -0.296 120.346 120.570 0.120 0.000 2.836 8 I HA 0.201 4.358 4.170 -0.022 0.000 0.285 8 I C -2.151 173.996 176.117 0.051 0.000 1.174 8 I CA -1.908 59.420 61.300 0.047 0.000 1.405 8 I CB 0.264 38.258 38.000 -0.009 0.000 1.385 8 I HN 0.365 nan 8.210 nan 0.000 0.594 9 P HA 0.192 nan 4.420 nan 0.000 0.212 9 P C -0.981 176.322 177.300 0.006 0.000 1.816 9 P CA -0.036 63.067 63.100 0.006 0.000 0.944 9 P CB -0.158 31.540 31.700 -0.003 0.000 1.896 10 D N 1.387 121.797 120.400 0.017 0.000 2.317 10 D HA -0.002 4.625 4.640 -0.022 0.000 0.252 10 D C 0.998 177.302 176.300 0.007 0.000 1.174 10 D CA 0.011 54.019 54.000 0.014 0.000 0.866 10 D CB 0.972 41.787 40.800 0.026 0.000 1.127 10 D HN 0.057 nan 8.370 nan 0.000 0.467 11 E N 3.006 123.204 120.200 -0.004 0.000 2.338 11 E HA -0.103 4.234 4.350 -0.022 0.000 0.197 11 E C 1.518 178.107 176.600 -0.020 0.000 1.007 11 E CA 0.447 56.837 56.400 -0.016 0.000 0.849 11 E CB 0.170 29.855 29.700 -0.025 0.000 0.774 11 E HN 0.502 nan 8.360 nan 0.000 0.506 12 R N -0.077 120.423 120.500 -0.000 0.000 2.235 12 R HA 0.072 4.399 4.340 -0.022 0.000 0.213 12 R C 2.084 178.444 176.300 0.102 0.000 1.059 12 R CA 0.254 56.362 56.100 0.014 0.000 0.997 12 R CB -0.026 30.322 30.300 0.080 0.000 0.884 12 R HN 0.123 nan 8.270 nan 0.000 0.462 13 L N 0.637 121.903 121.223 0.072 0.000 2.552 13 L HA -0.013 4.314 4.340 -0.022 0.000 0.227 13 L C 1.314 178.227 176.870 0.071 0.000 1.146 13 L CA 0.697 55.586 54.840 0.083 0.000 0.858 13 L CB 0.068 42.161 42.059 0.056 0.000 0.969 13 L HN 0.101 nan 8.230 nan 0.000 0.451 14 R N -0.149 120.367 120.500 0.026 0.000 2.546 14 R HA 0.214 4.541 4.340 -0.022 0.000 0.320 14 R C -0.131 176.156 176.300 -0.022 0.000 1.021 14 R CA -0.124 55.976 56.100 -0.000 0.000 1.088 14 R CB 0.157 30.443 30.300 -0.024 0.000 1.278 14 R HN 0.200 nan 8.270 nan 0.000 0.557 15 K N 1.359 121.739 120.400 -0.034 0.000 2.174 15 K HA 0.289 4.596 4.320 -0.022 0.000 0.275 15 K C -0.212 176.391 176.600 0.004 0.000 1.015 15 K CA -0.464 55.759 56.287 -0.107 0.000 0.933 15 K CB 2.312 34.552 32.500 -0.432 0.000 1.025 15 K HN -0.212 nan 8.250 nan 0.000 0.463 16 V N 3.285 123.193 119.914 -0.011 0.000 2.389 16 V HA 0.119 4.226 4.120 -0.022 0.000 0.264 16 V C 0.420 176.545 176.094 0.052 0.000 1.049 16 V CA -0.614 61.701 62.300 0.025 0.000 0.932 16 V CB 0.574 32.399 31.823 0.004 0.000 1.011 16 V HN 0.897 nan 8.190 nan 0.000 0.475 17 A N 6.377 129.252 122.820 0.092 0.000 2.520 17 A HA 0.261 4.568 4.320 -0.022 0.000 0.235 17 A C 0.406 178.025 177.584 0.058 0.000 1.065 17 A CA 0.191 52.288 52.037 0.100 0.000 0.764 17 A CB 0.139 19.187 19.000 0.079 0.000 1.002 17 A HN 0.799 nan 8.150 nan 0.000 0.502 18 K N 1.854 122.288 120.400 0.056 0.000 2.123 18 K HA 0.421 4.728 4.320 -0.022 0.000 0.259 18 K C -2.748 173.867 176.600 0.025 0.000 0.960 18 K CA -1.800 54.507 56.287 0.033 0.000 0.872 18 K CB 1.184 33.703 32.500 0.032 0.000 1.079 18 K HN 0.374 nan 8.250 nan 0.000 0.440 19 P HA -0.033 nan 4.420 nan 0.000 0.267 19 P C -0.638 176.668 177.300 0.011 0.000 1.205 19 P CA -0.236 62.871 63.100 0.011 0.000 0.765 19 P CB 0.447 32.151 31.700 0.007 0.000 0.828 20 V N 4.244 124.163 119.914 0.009 0.000 2.458 20 V HA -0.067 4.040 4.120 -0.022 0.000 0.287 20 V C 1.790 177.890 176.094 0.010 0.000 1.009 20 V CA 0.816 63.122 62.300 0.010 0.000 1.091 20 V CB 0.211 32.041 31.823 0.011 0.000 0.960 20 V HN 0.577 nan 8.190 nan 0.000 0.476 21 E N 3.441 123.647 120.200 0.010 0.000 2.204 21 E HA -0.053 4.284 4.350 -0.022 0.000 0.194 21 E C 0.778 177.384 176.600 0.011 0.000 0.989 21 E CA 0.880 57.285 56.400 0.010 0.000 0.824 21 E CB 0.265 29.970 29.700 0.009 0.000 0.756 21 E HN 0.816 nan 8.360 nan 0.000 0.477 22 E N -1.150 119.058 120.200 0.013 0.000 2.481 22 E HA 0.149 4.486 4.350 -0.022 0.000 0.301 22 E C -1.502 175.109 176.600 0.018 0.000 0.948 22 E CA -0.339 56.070 56.400 0.015 0.000 0.804 22 E CB 1.323 31.031 29.700 0.014 0.000 1.265 22 E HN -0.183 nan 8.360 nan 0.000 0.406 23 V N 5.504 125.432 119.914 0.023 0.000 2.276 23 V HA 0.147 4.254 4.120 -0.022 0.000 0.249 23 V C 0.090 176.201 176.094 0.027 0.000 1.160 23 V CA -0.216 62.101 62.300 0.028 0.000 1.042 23 V CB -1.007 30.839 31.823 0.038 0.000 1.224 23 V HN 0.527 nan 8.190 nan 0.000 0.496 24 N N 3.774 122.488 118.700 0.023 0.000 2.989 24 N HA 0.605 5.332 4.740 -0.022 0.000 0.338 24 N C 1.193 176.716 175.510 0.022 0.000 1.369 24 N CA -0.252 52.811 53.050 0.021 0.000 0.794 24 N CB 0.835 39.332 38.487 0.017 0.000 1.359 24 N HN 0.175 nan 8.380 nan 0.000 0.609 25 A N -0.602 122.230 122.820 0.020 0.000 1.948 25 A HA -0.250 4.057 4.320 -0.022 0.000 0.220 25 A C 1.900 179.495 177.584 0.020 0.000 1.177 25 A CA 1.997 54.047 52.037 0.020 0.000 0.636 25 A CB -1.140 17.870 19.000 0.017 0.000 0.815 25 A HN 0.859 nan 8.150 nan 0.000 0.449 26 E N -0.307 119.902 120.200 0.016 0.000 2.047 26 E HA -0.169 4.168 4.350 -0.022 0.000 0.191 26 E C 1.833 178.441 176.600 0.014 0.000 0.987 26 E CA 1.321 57.729 56.400 0.014 0.000 0.799 26 E CB -0.151 29.555 29.700 0.011 0.000 0.752 26 E HN 0.509 nan 8.360 nan 0.000 0.449 27 I N 1.331 121.910 120.570 0.016 0.000 2.226 27 I HA -0.250 3.908 4.170 -0.022 0.000 0.245 27 I C 2.432 178.563 176.117 0.024 0.000 1.100 27 I CA 1.342 62.651 61.300 0.016 0.000 1.374 27 I CB -1.326 36.685 38.000 0.019 0.000 1.057 27 I HN 0.261 nan 8.210 nan 0.000 0.413 28 Q N 0.158 119.977 119.800 0.032 0.000 2.170 28 Q HA -0.223 4.104 4.340 -0.022 0.000 0.203 28 Q C 2.342 178.370 176.000 0.048 0.000 0.976 28 Q CA 1.517 57.347 55.803 0.045 0.000 0.858 28 Q CB -0.222 28.542 28.738 0.043 0.000 0.907 28 Q HN 0.452 nan 8.270 nan 0.000 0.433 29 R N 0.942 121.463 120.500 0.034 0.000 2.066 29 R HA -0.120 4.207 4.340 -0.022 0.000 0.232 29 R C 2.049 178.367 176.300 0.029 0.000 1.131 29 R CA 1.253 57.373 56.100 0.033 0.000 0.955 29 R CB -0.239 30.075 30.300 0.023 0.000 0.851 29 R HN 0.198 nan 8.270 nan 0.000 0.432 30 I N 0.715 121.294 120.570 0.014 0.000 2.208 30 I HA -0.276 3.881 4.170 -0.022 0.000 0.245 30 I C 2.260 178.372 176.117 -0.008 0.000 1.097 30 I CA 1.124 62.421 61.300 -0.005 0.000 1.363 30 I CB -0.257 37.732 38.000 -0.018 0.000 1.051 30 I HN 0.083 nan 8.210 nan 0.000 0.413 31 V N 1.013 120.935 119.914 0.013 0.000 2.261 31 V HA -0.307 3.801 4.120 -0.022 0.000 0.246 31 V C 2.085 178.236 176.094 0.096 0.000 1.047 31 V CA 2.227 64.540 62.300 0.020 0.000 1.015 31 V CB -0.695 31.176 31.823 0.080 0.000 0.642 31 V HN 0.391 nan 8.190 nan 0.000 0.446 32 D N -0.010 120.475 120.400 0.142 0.000 2.123 32 D HA -0.163 4.464 4.640 -0.022 0.000 0.196 32 D C 1.927 178.323 176.300 0.159 0.000 0.992 32 D CA 1.396 55.513 54.000 0.195 0.000 0.833 32 D CB -0.435 40.440 40.800 0.126 0.000 0.954 32 D HN 0.403 nan 8.370 nan 0.000 0.455 33 D N -0.225 120.222 120.400 0.079 0.000 2.117 33 D HA -0.091 4.536 4.640 -0.022 0.000 0.197 33 D C 2.127 178.442 176.300 0.024 0.000 0.987 33 D CA 0.629 54.658 54.000 0.049 0.000 0.829 33 D CB -0.217 40.594 40.800 0.017 0.000 0.961 33 D HN 0.260 nan 8.370 nan 0.000 0.460 34 M N -0.779 118.801 119.600 -0.034 0.000 2.213 34 M HA -0.110 4.357 4.480 -0.022 0.000 0.263 34 M C 1.988 178.188 176.300 -0.167 0.000 1.062 34 M CA 1.049 56.270 55.300 -0.132 0.000 1.105 34 M CB -0.253 32.214 32.600 -0.222 0.000 1.385 34 M HN -0.021 nan 8.290 nan 0.000 0.417 35 F N 0.769 120.680 119.950 -0.066 0.000 2.163 35 F HA -0.166 4.350 4.527 -0.019 0.000 0.297 35 F C 2.443 178.220 175.800 -0.038 0.000 1.094 35 F CA 1.086 59.006 58.000 -0.133 0.000 1.290 35 F CB -0.087 38.906 39.000 -0.013 0.000 1.017 35 F HN 0.151 nan 8.300 nan 0.000 0.483 36 E N -0.374 119.980 120.200 0.256 0.000 2.085 36 E HA -0.188 4.149 4.350 -0.022 0.000 0.194 36 E C 2.063 178.752 176.600 0.147 0.000 0.994 36 E CA 1.889 58.421 56.400 0.220 0.000 0.801 36 E CB -0.428 29.356 29.700 0.140 0.000 0.743 36 E HN 0.374 nan 8.360 nan 0.000 0.453 37 T N 1.748 116.344 114.554 0.070 0.000 2.674 37 T HA -0.196 4.141 4.350 -0.022 0.000 0.265 37 T C 1.894 176.602 174.700 0.013 0.000 1.039 37 T CA 1.346 63.464 62.100 0.030 0.000 1.150 37 T CB -0.239 68.622 68.868 -0.012 0.000 0.864 37 T HN 0.171 nan 8.240 nan 0.000 0.427 38 M N -0.044 119.518 119.600 -0.064 0.000 2.080 38 M HA -0.160 4.307 4.480 -0.022 0.000 0.260 38 M C 1.980 178.252 176.300 -0.046 0.000 1.068 38 M CA 1.856 57.083 55.300 -0.122 0.000 1.109 38 M CB -0.318 32.111 32.600 -0.285 0.000 1.342 38 M HN 0.363 nan 8.290 nan 0.000 0.405 39 Y N -0.261 120.102 120.300 0.104 0.000 2.242 39 Y HA -0.133 4.405 4.550 -0.020 0.000 0.291 39 Y C 2.589 178.521 175.900 0.054 0.000 1.137 39 Y CA 0.763 58.913 58.100 0.082 0.000 1.181 39 Y CB -0.462 38.050 38.460 0.086 0.000 0.989 39 Y HN 0.418 nan 8.280 nan 0.000 0.527 40 A N 0.117 123.057 122.820 0.199 0.000 1.933 40 A HA -0.160 4.147 4.320 -0.022 0.000 0.218 40 A C 1.891 179.531 177.584 0.093 0.000 1.175 40 A CA 1.605 53.716 52.037 0.123 0.000 0.628 40 A CB -0.299 18.757 19.000 0.094 0.000 0.814 40 A HN 0.297 nan 8.150 nan 0.000 0.444 41 E N -0.560 119.689 120.200 0.081 0.000 2.478 41 E HA 0.053 4.391 4.350 -0.022 0.000 0.194 41 E C -0.466 176.171 176.600 0.061 0.000 1.045 41 E CA 0.366 56.804 56.400 0.063 0.000 0.868 41 E CB -0.102 29.628 29.700 0.050 0.000 0.885 41 E HN 0.701 nan 8.360 nan 0.000 0.505 42 E N -0.437 119.813 120.200 0.084 0.000 2.340 42 E HA -0.158 4.179 4.350 -0.022 0.000 0.240 42 E C 0.148 176.780 176.600 0.053 0.000 1.154 42 E CA 0.496 56.947 56.400 0.085 0.000 0.717 42 E CB -1.478 28.262 29.700 0.067 0.000 1.250 42 E HN 0.283 nan 8.360 nan 0.000 0.386 43 G N 0.186 109.007 108.800 0.034 0.000 2.537 43 G HA2 0.639 4.586 3.960 -0.022 0.000 0.323 43 G HA3 0.639 4.586 3.960 -0.022 0.000 0.323 43 G C 0.748 175.640 174.900 -0.012 0.000 1.207 43 G CA -0.471 44.627 45.100 -0.003 0.000 0.976 43 G HN 0.315 nan 8.290 nan 0.000 0.487 44 I N -2.257 118.292 120.570 -0.036 0.000 4.018 44 I HA 0.544 4.701 4.170 -0.022 0.000 0.337 44 I C 0.540 176.627 176.117 -0.049 0.000 1.327 44 I CA -0.216 61.070 61.300 -0.023 0.000 1.100 44 I CB 0.465 38.453 38.000 -0.019 0.000 1.025 44 I HN 0.545 nan 8.210 nan 0.000 0.396 45 G N 1.818 110.568 108.800 -0.084 0.000 2.632 45 G HA2 0.567 4.514 3.960 -0.022 0.000 0.292 45 G HA3 0.567 4.514 3.960 -0.022 0.000 0.292 45 G C -2.329 172.518 174.900 -0.089 0.000 1.465 45 G CA -0.412 44.634 45.100 -0.090 0.000 0.824 45 G HN 0.026 nan 8.290 nan 0.000 0.509 46 L N 0.399 121.559 121.223 -0.106 0.000 2.549 46 L HA 0.806 5.134 4.340 -0.022 0.000 0.259 46 L C -0.751 176.067 176.870 -0.087 0.000 0.934 46 L CA -0.549 54.234 54.840 -0.094 0.000 0.865 46 L CB 1.434 43.395 42.059 -0.164 0.000 1.352 46 L HN 1.218 nan 8.230 nan 0.000 0.410 47 A N 3.016 125.804 122.820 -0.053 0.000 2.312 47 A HA 0.729 5.036 4.320 -0.022 0.000 0.326 47 A C 1.003 178.514 177.584 -0.122 0.000 1.172 47 A CA 0.171 52.180 52.037 -0.048 0.000 0.821 47 A CB 1.428 20.464 19.000 0.060 0.000 1.166 47 A HN 1.184 nan 8.150 nan 0.000 0.493 48 A N 1.669 124.424 122.820 -0.109 0.000 1.948 48 A HA -0.120 4.187 4.320 -0.022 0.000 0.220 48 A C 2.003 179.457 177.584 -0.217 0.000 1.177 48 A CA 2.720 54.669 52.037 -0.146 0.000 0.636 48 A CB -1.272 17.657 19.000 -0.119 0.000 0.815 48 A HN 0.864 nan 8.150 nan 0.000 0.449 49 T N 0.113 114.552 114.554 -0.191 0.000 2.822 49 T HA -0.214 4.123 4.350 -0.022 0.000 0.270 49 T C 1.815 176.387 174.700 -0.212 0.000 1.064 49 T CA 1.826 63.793 62.100 -0.221 0.000 1.131 49 T CB -0.285 68.584 68.868 0.001 0.000 0.858 49 T HN 0.699 nan 8.240 nan 0.000 0.483 50 Q N 0.442 120.100 119.800 -0.236 0.000 2.378 50 Q HA 0.042 4.369 4.340 -0.022 0.000 0.205 50 Q C 1.787 177.710 176.000 -0.128 0.000 0.954 50 Q CA 0.673 56.352 55.803 -0.206 0.000 0.901 50 Q CB 0.127 28.701 28.738 -0.273 0.000 0.981 50 Q HN 0.572 nan 8.270 nan 0.000 0.483 51 V N -3.192 116.632 119.914 -0.150 0.000 3.006 51 V HA 0.260 4.367 4.120 -0.022 0.000 0.357 51 V C -0.332 175.680 176.094 -0.136 0.000 1.377 51 V CA 0.053 62.284 62.300 -0.115 0.000 1.198 51 V CB 0.131 31.895 31.823 -0.100 0.000 1.216 51 V HN 0.154 nan 8.190 nan 0.000 0.520 52 D N 0.404 120.690 120.400 -0.191 0.000 2.981 52 D HA -0.202 4.425 4.640 -0.022 0.000 0.223 52 D C -0.190 175.908 176.300 -0.337 0.000 1.151 52 D CA 1.168 55.042 54.000 -0.209 0.000 0.827 52 D CB -1.268 39.518 40.800 -0.024 0.000 1.101 52 D HN 0.714 nan 8.370 nan 0.000 0.426 53 I N 0.830 121.126 120.570 -0.455 0.000 2.354 53 I HA 0.211 4.368 4.170 -0.022 0.000 0.286 53 I C 0.075 175.916 176.117 -0.461 0.000 1.007 53 I CA -0.708 60.407 61.300 -0.309 0.000 1.167 53 I CB 1.138 39.036 38.000 -0.169 0.000 1.320 53 I HN 0.014 nan 8.210 nan 0.000 0.458 54 H N 5.290 124.351 119.070 -0.014 0.000 2.588 54 H HA 0.378 4.920 4.556 -0.022 0.000 0.223 54 H C -0.604 174.720 175.328 -0.006 0.000 1.804 54 H CA -0.108 55.934 56.048 -0.010 0.000 1.269 54 H CB 0.100 29.856 29.762 -0.009 0.000 1.670 54 H HN 0.501 nan 8.280 nan 0.000 0.539 55 Q N 0.806 120.615 119.800 0.016 0.000 2.389 55 Q HA 0.379 4.706 4.340 -0.022 0.000 0.277 55 Q C -0.289 175.713 176.000 0.003 0.000 1.082 55 Q CA -1.138 54.674 55.803 0.015 0.000 0.810 55 Q CB 2.569 31.307 28.738 0.000 0.000 1.374 55 Q HN 0.508 nan 8.270 nan 0.000 0.422 56 R N 2.167 122.674 120.500 0.012 0.000 2.459 56 R HA 0.279 4.606 4.340 -0.022 0.000 0.301 56 R C -0.447 175.854 176.300 0.001 0.000 1.286 56 R CA 0.499 56.605 56.100 0.010 0.000 1.046 56 R CB -0.691 29.616 30.300 0.012 0.000 1.071 56 R HN 0.394 nan 8.270 nan 0.000 0.512 57 I N 3.767 124.330 120.570 -0.010 0.000 2.607 57 I HA 0.442 4.599 4.170 -0.022 0.000 0.290 57 I C -0.381 175.713 176.117 -0.038 0.000 1.129 57 I CA -0.732 60.554 61.300 -0.022 0.000 1.042 57 I CB 2.097 40.075 38.000 -0.037 0.000 1.242 57 I HN 0.325 nan 8.210 nan 0.000 0.421 58 I N 5.595 126.141 120.570 -0.039 0.000 2.769 58 I HA 0.586 4.743 4.170 -0.022 0.000 0.298 58 I C -1.125 174.918 176.117 -0.123 0.000 1.128 58 I CA -1.079 60.186 61.300 -0.058 0.000 1.031 58 I CB 2.962 40.961 38.000 -0.001 0.000 1.235 58 I HN 0.167 nan 8.210 nan 0.000 0.423 59 V N 6.163 125.937 119.914 -0.232 0.000 2.709 59 V HA 0.598 4.705 4.120 -0.022 0.000 0.308 59 V C -0.659 175.247 176.094 -0.313 0.000 1.062 59 V CA -0.331 61.683 62.300 -0.477 0.000 0.901 59 V CB 2.497 33.742 31.823 -0.963 0.000 1.003 59 V HN 0.467 nan 8.190 nan 0.000 0.425 60 I N 3.674 124.177 120.570 -0.112 0.000 2.994 60 I HA 0.587 4.744 4.170 -0.022 0.000 0.306 60 I C -1.663 174.574 176.117 0.200 0.000 1.195 60 I CA -0.520 60.798 61.300 0.030 0.000 1.001 60 I CB 2.685 40.713 38.000 0.048 0.000 1.244 60 I HN 0.535 nan 8.210 nan 0.000 0.437 61 D N 3.385 123.870 120.400 0.142 0.000 2.312 61 D HA 0.199 4.826 4.640 -0.022 0.000 0.229 61 D C -0.430 175.937 176.300 0.112 0.000 1.337 61 D CA -0.136 53.969 54.000 0.175 0.000 0.964 61 D CB 1.772 42.743 40.800 0.286 0.000 1.456 61 D HN 0.173 nan 8.370 nan 0.000 0.547 62 V N 1.781 121.742 119.914 0.079 0.000 3.506 62 V HA 0.017 4.124 4.120 -0.022 0.000 0.263 62 V C 1.300 177.423 176.094 0.048 0.000 1.203 62 V CA 0.736 63.065 62.300 0.049 0.000 1.133 62 V CB -0.292 31.549 31.823 0.031 0.000 0.802 62 V HN 0.652 nan 8.190 nan 0.000 0.459 63 S N 0.480 116.214 115.700 0.058 0.000 2.554 63 S HA -0.058 4.399 4.470 -0.022 0.000 0.290 63 S C 0.949 175.571 174.600 0.037 0.000 1.309 63 S CA 0.107 58.331 58.200 0.041 0.000 1.047 63 S CB 0.494 63.717 63.200 0.037 0.000 0.828 63 S HN 0.572 nan 8.310 nan 0.000 0.509 64 E N 1.304 121.517 120.200 0.021 0.000 2.208 64 E HA -0.074 4.263 4.350 -0.022 0.000 0.193 64 E C 0.646 177.253 176.600 0.012 0.000 0.988 64 E CA 0.719 57.128 56.400 0.015 0.000 0.828 64 E CB -0.109 29.595 29.700 0.007 0.000 0.763 64 E HN 0.600 nan 8.360 nan 0.000 0.478 65 N N 0.555 119.259 118.700 0.006 0.000 2.238 65 N HA 0.116 4.843 4.740 -0.022 0.000 0.222 65 N C -0.696 174.806 175.510 -0.013 0.000 1.133 65 N CA 0.021 53.067 53.050 -0.007 0.000 0.854 65 N CB 0.549 39.024 38.487 -0.019 0.000 1.041 65 N HN 0.019 nan 8.380 nan 0.000 0.510 66 R N 0.946 121.460 120.500 0.024 0.000 3.322 66 R HA -0.170 4.157 4.340 -0.022 0.000 0.253 66 R C -0.925 175.364 176.300 -0.018 0.000 0.987 66 R CA 1.074 57.212 56.100 0.063 0.000 0.666 66 R CB -1.832 28.511 30.300 0.073 0.000 1.072 66 R HN 0.355 nan 8.270 nan 0.000 0.447 67 D N -1.020 119.372 120.400 -0.013 0.000 2.599 67 D HA 0.075 4.702 4.640 -0.022 0.000 0.249 67 D C -0.466 175.816 176.300 -0.030 0.000 1.313 67 D CA -0.345 53.621 54.000 -0.058 0.000 0.815 67 D CB 0.561 41.317 40.800 -0.072 0.000 1.077 67 D HN 0.094 nan 8.370 nan 0.000 0.492 68 E N 1.124 121.335 120.200 0.020 0.000 2.325 68 E HA 0.335 4.672 4.350 -0.022 0.000 0.248 68 E C -0.360 176.267 176.600 0.045 0.000 0.912 68 E CA -0.390 56.018 56.400 0.013 0.000 0.782 68 E CB 1.688 31.400 29.700 0.020 0.000 1.264 68 E HN 0.193 nan 8.360 nan 0.000 0.417 69 R N 1.770 122.260 120.500 -0.016 0.000 2.297 69 R HA 0.541 4.868 4.340 -0.022 0.000 0.308 69 R C -0.292 176.084 176.300 0.128 0.000 1.029 69 R CA -0.839 55.265 56.100 0.007 0.000 0.929 69 R CB 1.108 31.177 30.300 -0.386 0.000 1.046 69 R HN 0.242 nan 8.270 nan 0.000 0.461 70 L N 2.903 124.300 121.223 0.290 0.000 2.385 70 L HA 0.485 4.813 4.340 -0.022 0.000 0.273 70 L C -1.360 175.658 176.870 0.247 0.000 0.990 70 L CA -0.678 54.279 54.840 0.194 0.000 0.821 70 L CB 2.277 44.416 42.059 0.133 0.000 1.279 70 L HN 0.317 nan 8.230 nan 0.000 0.412 71 V N 6.095 126.130 119.914 0.202 0.000 2.495 71 V HA 0.520 4.627 4.120 -0.022 0.000 0.298 71 V C -0.482 175.754 176.094 0.237 0.000 1.031 71 V CA -0.484 61.922 62.300 0.177 0.000 0.871 71 V CB 1.749 33.681 31.823 0.181 0.000 0.988 71 V HN 0.614 nan 8.190 nan 0.000 0.432 72 L N 6.334 127.647 121.223 0.150 0.000 2.388 72 L HA 0.604 4.931 4.340 -0.022 0.000 0.267 72 L C -0.899 176.005 176.870 0.056 0.000 0.995 72 L CA -0.243 54.675 54.840 0.131 0.000 0.864 72 L CB 1.474 43.588 42.059 0.091 0.000 1.216 72 L HN 0.463 nan 8.230 nan 0.000 0.430 73 I N 3.434 124.037 120.570 0.054 0.000 2.359 73 I HA 0.330 4.487 4.170 -0.022 0.000 0.294 73 I C 0.124 176.240 176.117 -0.002 0.000 0.987 73 I CA -0.233 61.082 61.300 0.026 0.000 1.225 73 I CB 1.264 39.288 38.000 0.040 0.000 1.366 73 I HN 0.540 nan 8.210 nan 0.000 0.466 74 N N 3.541 122.237 118.700 -0.006 0.000 2.727 74 N HA -0.134 4.593 4.740 -0.022 0.000 0.249 74 N C -2.385 173.099 175.510 -0.042 0.000 1.048 74 N CA 0.289 53.329 53.050 -0.018 0.000 0.714 74 N CB -1.557 36.920 38.487 -0.016 0.000 0.959 74 N HN 0.407 nan 8.380 nan 0.000 0.544 75 P HA 0.099 nan 4.420 nan 0.000 0.269 75 P C -0.252 177.015 177.300 -0.055 0.000 1.215 75 P CA 0.507 63.566 63.100 -0.069 0.000 0.780 75 P CB 0.926 32.604 31.700 -0.037 0.000 0.898 76 E N 1.723 121.879 120.200 -0.073 0.000 2.260 76 E HA 0.314 4.651 4.350 -0.022 0.000 0.266 76 E C -1.325 175.249 176.600 -0.044 0.000 0.887 76 E CA -0.977 55.393 56.400 -0.050 0.000 0.777 76 E CB 1.124 30.792 29.700 -0.052 0.000 1.205 76 E HN 0.211 nan 8.360 nan 0.000 0.414 77 L N 6.415 127.624 121.223 -0.024 0.000 2.407 77 L HA 0.178 4.505 4.340 -0.022 0.000 0.282 77 L C 0.153 177.013 176.870 -0.017 0.000 1.110 77 L CA 0.504 55.334 54.840 -0.017 0.000 0.863 77 L CB 0.267 42.323 42.059 -0.004 0.000 1.207 77 L HN 0.866 nan 8.230 nan 0.000 0.454 78 L N 3.235 124.446 121.223 -0.020 0.000 2.068 78 L HA 0.163 4.490 4.340 -0.022 0.000 0.204 78 L C 0.618 177.483 176.870 -0.008 0.000 1.076 78 L CA 0.778 55.609 54.840 -0.016 0.000 0.753 78 L CB -0.010 42.038 42.059 -0.019 0.000 0.910 78 L HN 0.648 nan 8.230 nan 0.000 0.439 79 E N -1.125 119.072 120.200 -0.005 0.000 2.437 79 E HA 0.448 4.785 4.350 -0.022 0.000 0.280 79 E C -1.428 175.172 176.600 0.000 0.000 1.044 79 E CA -0.767 55.633 56.400 -0.002 0.000 0.826 79 E CB 2.478 32.178 29.700 -0.000 0.000 1.358 79 E HN 0.009 nan 8.360 nan 0.000 0.459 80 K N -0.866 119.534 120.400 0.001 0.000 2.579 80 K HA 0.786 5.093 4.320 -0.022 0.000 0.284 80 K C -1.413 175.187 176.600 -0.001 0.000 0.990 80 K CA -0.949 55.338 56.287 0.000 0.000 0.880 80 K CB 1.972 34.472 32.500 -0.000 0.000 1.488 80 K HN 0.559 nan 8.250 nan 0.000 0.425 81 S N -0.766 114.933 115.700 -0.003 0.000 2.578 81 S HA 0.790 5.248 4.470 -0.022 0.000 0.272 81 S C 0.060 174.656 174.600 -0.007 0.000 1.145 81 S CA -0.429 57.769 58.200 -0.004 0.000 0.835 81 S CB 0.890 64.090 63.200 -0.002 0.000 1.104 81 S HN 1.855 nan 8.310 nan 0.000 0.458 82 G N 0.979 109.775 108.800 -0.008 0.000 2.796 82 G HA2 0.220 4.167 3.960 -0.022 0.000 0.226 82 G HA3 0.220 4.167 3.960 -0.022 0.000 0.226 82 G C -1.295 173.595 174.900 -0.016 0.000 1.381 82 G CA 0.137 45.231 45.100 -0.011 0.000 0.867 82 G HN 1.305 nan 8.290 nan 0.000 0.552 83 E N -0.896 119.292 120.200 -0.020 0.000 2.343 83 E HA 0.747 5.084 4.350 -0.022 0.000 0.278 83 E C 0.087 176.669 176.600 -0.031 0.000 0.910 83 E CA -0.194 56.188 56.400 -0.030 0.000 0.757 83 E CB 2.140 31.823 29.700 -0.029 0.000 1.218 83 E HN 0.961 nan 8.360 nan 0.000 0.435 84 T N -1.109 113.421 114.554 -0.041 0.000 2.618 84 T HA 0.962 5.299 4.350 -0.022 0.000 0.286 84 T C -0.249 174.417 174.700 -0.056 0.000 1.027 84 T CA -0.904 61.171 62.100 -0.041 0.000 1.063 84 T CB 1.779 70.626 68.868 -0.035 0.000 1.440 84 T HN 0.813 nan 8.240 nan 0.000 0.505 85 G N 0.365 109.133 108.800 -0.053 0.000 2.387 85 G HA2 0.521 4.468 3.960 -0.022 0.000 0.309 85 G HA3 0.521 4.468 3.960 -0.022 0.000 0.309 85 G C -1.380 173.486 174.900 -0.056 0.000 1.641 85 G CA -0.672 44.389 45.100 -0.065 0.000 0.904 85 G HN 1.215 nan 8.290 nan 0.000 0.661 86 I N -2.207 118.324 120.570 -0.066 0.000 3.042 86 I HA 0.703 4.860 4.170 -0.022 0.000 0.310 86 I C -0.352 175.711 176.117 -0.090 0.000 1.117 86 I CA -1.333 59.928 61.300 -0.065 0.000 1.003 86 I CB 2.485 40.449 38.000 -0.060 0.000 1.228 86 I HN 0.378 nan 8.210 nan 0.000 0.443 87 E N 3.449 123.597 120.200 -0.087 0.000 2.081 87 E HA 0.090 4.427 4.350 -0.022 0.000 0.270 87 E C -0.736 175.759 176.600 -0.175 0.000 1.180 87 E CA -0.082 56.248 56.400 -0.116 0.000 0.926 87 E CB 0.353 30.007 29.700 -0.076 0.000 1.035 87 E HN 0.558 nan 8.360 nan 0.000 0.418 88 E N 1.925 121.951 120.200 -0.291 0.000 2.250 88 E HA 0.619 4.956 4.350 -0.022 0.000 0.269 88 E C 0.080 176.354 176.600 -0.545 0.000 1.018 88 E CA -1.089 55.109 56.400 -0.336 0.000 0.873 88 E CB 1.456 31.018 29.700 -0.229 0.000 1.134 88 E HN 0.299 nan 8.360 nan 0.000 0.403 89 G N -0.227 108.404 108.800 -0.281 0.000 2.568 89 G HA2 0.511 4.458 3.960 -0.022 0.000 0.313 89 G HA3 0.511 4.458 3.960 -0.022 0.000 0.313 89 G C -1.526 173.470 174.900 0.160 0.000 1.227 89 G CA -0.718 44.319 45.100 -0.105 0.000 0.979 89 G HN 0.634 nan 8.290 nan 0.000 0.486 90 C N 1.226 120.758 119.300 0.386 0.000 2.686 90 C HA 0.479 4.926 4.460 -0.022 0.000 0.318 90 C C 1.631 176.753 174.990 0.220 0.000 1.160 90 C CA -0.688 58.599 59.018 0.448 0.000 1.396 90 C CB 0.249 28.389 27.740 0.667 0.000 1.924 90 C HN 0.740 nan 8.230 nan 0.000 0.471 91 L N 3.036 124.352 121.223 0.155 0.000 2.083 91 L HA -0.059 4.268 4.340 -0.022 0.000 0.209 91 L C 2.312 179.165 176.870 -0.027 0.000 1.083 91 L CA 1.565 56.436 54.840 0.052 0.000 0.752 91 L CB -0.420 41.671 42.059 0.053 0.000 0.899 91 L HN 0.804 nan 8.230 nan 0.000 0.433 92 S N -0.399 115.329 115.700 0.046 0.000 2.555 92 S HA 0.128 4.585 4.470 -0.022 0.000 0.230 92 S C 1.030 175.587 174.600 -0.072 0.000 0.978 92 S CA 0.564 58.776 58.200 0.020 0.000 0.934 92 S CB -0.037 63.209 63.200 0.076 0.000 0.766 92 S HN 0.292 nan 8.310 nan 0.000 0.533 93 I N 1.703 122.244 120.570 -0.048 0.000 2.925 93 I HA 0.244 4.401 4.170 -0.022 0.000 0.296 93 I C -2.905 173.192 176.117 -0.033 0.000 1.413 93 I CA -2.304 58.966 61.300 -0.050 0.000 0.932 93 I CB 1.040 39.008 38.000 -0.052 0.000 1.873 93 I HN -0.242 nan 8.210 nan 0.000 0.619 94 P HA -0.154 nan 4.420 nan 0.000 0.252 94 P C 0.299 177.589 177.300 -0.016 0.000 1.126 94 P CA 1.113 64.140 63.100 -0.123 0.000 0.777 94 P CB 0.029 31.622 31.700 -0.179 0.000 0.711 95 E N -0.495 119.713 120.200 0.014 0.000 3.370 95 E HA -0.271 4.066 4.350 -0.022 0.000 0.291 95 E C -0.053 176.584 176.600 0.061 0.000 0.916 95 E CA 0.712 57.133 56.400 0.035 0.000 0.981 95 E CB -0.797 28.917 29.700 0.024 0.000 1.498 95 E HN 0.530 nan 8.360 nan 0.000 0.452 96 Q N 0.439 120.302 119.800 0.106 0.000 2.256 96 Q HA 0.556 4.883 4.340 -0.022 0.000 0.257 96 Q C -0.057 176.078 176.000 0.225 0.000 0.936 96 Q CA -0.021 55.876 55.803 0.158 0.000 0.903 96 Q CB 1.534 30.377 28.738 0.175 0.000 1.263 96 Q HN 0.154 nan 8.270 nan 0.000 0.440 97 R N 0.319 120.903 120.500 0.139 0.000 2.673 97 R HA 0.917 5.245 4.340 -0.022 0.000 0.281 97 R C -1.228 175.075 176.300 0.006 0.000 0.991 97 R CA -0.810 55.288 56.100 -0.003 0.000 0.896 97 R CB 2.272 32.542 30.300 -0.050 0.000 1.201 97 R HN 0.703 nan 8.270 nan 0.000 0.457 98 A N 2.208 124.943 122.820 -0.142 0.000 2.594 98 A HA 0.373 4.680 4.320 -0.022 0.000 0.296 98 A C -1.645 175.878 177.584 -0.101 0.000 1.061 98 A CA -0.743 51.282 52.037 -0.021 0.000 0.689 98 A CB 1.412 20.526 19.000 0.192 0.000 1.280 98 A HN 0.705 nan 8.150 nan 0.000 0.406 99 L N 1.881 123.081 121.223 -0.039 0.000 2.380 99 L HA 0.701 5.028 4.340 -0.022 0.000 0.273 99 L C -1.098 175.757 176.870 -0.025 0.000 1.138 99 L CA -0.306 54.502 54.840 -0.053 0.000 0.832 99 L CB 0.908 42.945 42.059 -0.037 0.000 1.124 99 L HN 0.533 nan 8.230 nan 0.000 0.454 100 V N 6.243 126.114 119.914 -0.072 0.000 2.686 100 V HA 0.447 4.554 4.120 -0.022 0.000 0.306 100 V C -2.180 173.785 176.094 -0.214 0.000 1.065 100 V CA -1.434 60.791 62.300 -0.126 0.000 0.894 100 V CB 2.435 34.197 31.823 -0.101 0.000 1.004 100 V HN 0.741 nan 8.190 nan 0.000 0.424 101 P HA 0.288 nan 4.420 nan 0.000 0.271 101 P C -0.900 176.241 177.300 -0.266 0.000 1.226 101 P CA -0.039 62.935 63.100 -0.211 0.000 0.765 101 P CB 0.565 32.167 31.700 -0.163 0.000 0.835 102 R N 1.712 122.115 120.500 -0.161 0.000 2.888 102 R HA 0.725 5.052 4.340 -0.022 0.000 0.264 102 R C -0.375 175.882 176.300 -0.072 0.000 1.045 102 R CA -1.161 54.865 56.100 -0.123 0.000 0.962 102 R CB 1.984 32.231 30.300 -0.089 0.000 1.210 102 R HN 0.447 nan 8.270 nan 0.000 0.479 103 A N 0.554 123.345 122.820 -0.048 0.000 2.354 103 A HA 0.123 4.430 4.320 -0.022 0.000 0.269 103 A C 0.981 178.551 177.584 -0.023 0.000 1.109 103 A CA -0.231 51.789 52.037 -0.029 0.000 0.800 103 A CB 0.595 19.585 19.000 -0.016 0.000 1.045 103 A HN 0.943 nan 8.150 nan 0.000 0.489 104 E N 1.019 121.209 120.200 -0.018 0.000 2.112 104 E HA -0.031 4.306 4.350 -0.022 0.000 0.190 104 E C -0.013 176.584 176.600 -0.006 0.000 0.979 104 E CA 0.949 57.341 56.400 -0.014 0.000 0.814 104 E CB 0.050 29.742 29.700 -0.013 0.000 0.762 104 E HN 0.636 nan 8.360 nan 0.000 0.460 105 K N 0.219 120.618 120.400 -0.003 0.000 2.426 105 K HA 0.408 4.715 4.320 -0.022 0.000 0.251 105 K C -1.250 175.353 176.600 0.004 0.000 0.941 105 K CA -0.800 55.489 56.287 0.003 0.000 0.808 105 K CB 2.901 35.403 32.500 0.004 0.000 1.265 105 K HN -0.019 nan 8.250 nan 0.000 0.432 106 V N -1.642 118.277 119.914 0.009 0.000 3.049 106 V HA 0.642 4.749 4.120 -0.022 0.000 0.309 106 V C -1.392 174.710 176.094 0.013 0.000 1.148 106 V CA -0.953 61.353 62.300 0.009 0.000 0.990 106 V CB 2.062 33.892 31.823 0.011 0.000 1.039 106 V HN 0.754 nan 8.190 nan 0.000 0.430 107 K N 2.912 123.316 120.400 0.007 0.000 2.471 107 K HA 0.816 5.123 4.320 -0.022 0.000 0.252 107 K C -1.102 175.493 176.600 -0.009 0.000 0.938 107 K CA -0.714 55.577 56.287 0.007 0.000 0.796 107 K CB 1.914 34.417 32.500 0.006 0.000 1.161 107 K HN 0.990 nan 8.250 nan 0.000 0.425 108 I N -0.571 119.987 120.570 -0.021 0.000 3.042 108 I HA 0.624 4.781 4.170 -0.022 0.000 0.310 108 I C -1.265 174.774 176.117 -0.131 0.000 1.117 108 I CA -1.214 60.049 61.300 -0.062 0.000 1.003 108 I CB 2.234 40.198 38.000 -0.060 0.000 1.228 108 I HN 0.517 nan 8.210 nan 0.000 0.443 109 R N 2.781 123.180 120.500 -0.168 0.000 2.637 109 R HA 0.905 5.232 4.340 -0.022 0.000 0.291 109 R C -1.224 174.874 176.300 -0.336 0.000 0.963 109 R CA -0.329 55.622 56.100 -0.248 0.000 0.901 109 R CB 1.994 32.208 30.300 -0.143 0.000 1.160 109 R HN 1.063 nan 8.270 nan 0.000 0.457 110 A N 3.759 126.242 122.820 -0.561 0.000 2.524 110 A HA 0.561 4.868 4.320 -0.022 0.000 0.303 110 A C -1.887 175.466 177.584 -0.386 0.000 1.195 110 A CA -0.784 50.975 52.037 -0.464 0.000 0.651 110 A CB 1.123 19.820 19.000 -0.504 0.000 1.323 110 A HN 0.564 nan 8.150 nan 0.000 0.479 111 L N 1.300 122.462 121.223 -0.101 0.000 2.342 111 L HA 0.471 4.798 4.340 -0.022 0.000 0.271 111 L C -0.515 176.544 176.870 0.315 0.000 1.008 111 L CA -0.967 53.934 54.840 0.101 0.000 0.818 111 L CB 1.902 43.999 42.059 0.063 0.000 1.296 111 L HN 0.966 nan 8.230 nan 0.000 0.427 112 D N 1.184 121.815 120.400 0.386 0.000 2.529 112 D HA 0.132 4.759 4.640 -0.022 0.000 0.273 112 D C 0.909 177.305 176.300 0.160 0.000 1.197 112 D CA -0.656 53.525 54.000 0.301 0.000 1.070 112 D CB 0.770 41.644 40.800 0.123 0.000 1.134 112 D HN 0.391 nan 8.370 nan 0.000 0.590 113 R N -0.575 119.995 120.500 0.116 0.000 2.154 113 R HA -0.151 4.176 4.340 -0.022 0.000 0.248 113 R C 0.653 176.996 176.300 0.072 0.000 1.155 113 R CA 1.843 58.000 56.100 0.094 0.000 0.979 113 R CB -0.116 30.238 30.300 0.090 0.000 0.869 113 R HN 0.480 nan 8.270 nan 0.000 0.452 114 D N -1.529 118.910 120.400 0.065 0.000 2.340 114 D HA 0.070 4.697 4.640 -0.022 0.000 0.220 114 D C 0.787 177.121 176.300 0.057 0.000 1.039 114 D CA 0.891 54.923 54.000 0.052 0.000 0.866 114 D CB 0.692 41.516 40.800 0.041 0.000 0.913 114 D HN 0.533 nan 8.370 nan 0.000 0.523 115 G N 1.908 110.752 108.800 0.074 0.000 2.143 115 G HA2 -0.298 3.649 3.960 -0.022 0.000 0.248 115 G HA3 -0.298 3.649 3.960 -0.022 0.000 0.248 115 G C 0.092 175.038 174.900 0.076 0.000 0.991 115 G CA -0.093 45.047 45.100 0.068 0.000 0.689 115 G HN 0.279 nan 8.290 nan 0.000 0.522 116 K N 1.021 121.482 120.400 0.103 0.000 2.211 116 K HA 0.478 4.785 4.320 -0.022 0.000 0.275 116 K C -2.536 174.173 176.600 0.182 0.000 1.024 116 K CA -1.995 54.359 56.287 0.113 0.000 0.887 116 K CB 1.581 34.139 32.500 0.096 0.000 1.084 116 K HN 0.030 nan 8.250 nan 0.000 0.463 117 P HA 0.057 nan 4.420 nan 0.000 0.271 117 P C -1.104 176.326 177.300 0.218 0.000 1.218 117 P CA -0.120 63.042 63.100 0.103 0.000 0.780 117 P CB 0.331 32.054 31.700 0.039 0.000 0.901 118 F N -1.367 118.592 119.950 0.016 0.000 2.713 118 F HA 0.597 5.113 4.527 -0.019 0.000 0.311 118 F C -1.369 174.440 175.800 0.015 0.000 1.141 118 F CA -1.055 56.954 58.000 0.016 0.000 0.939 118 F CB 1.426 40.437 39.000 0.018 0.000 1.325 118 F HN 0.151 nan 8.300 nan 0.000 0.453 119 E N 1.861 122.172 120.200 0.187 0.000 2.238 119 E HA 0.666 5.003 4.350 -0.022 0.000 0.267 119 E C -1.951 174.775 176.600 0.209 0.000 0.887 119 E CA -1.109 55.330 56.400 0.064 0.000 0.769 119 E CB 3.106 32.831 29.700 0.042 0.000 1.187 119 E HN 0.665 nan 8.360 nan 0.000 0.416 120 L N 1.625 122.926 121.223 0.131 0.000 2.431 120 L HA 0.409 4.736 4.340 -0.022 0.000 0.266 120 L C -1.316 175.605 176.870 0.085 0.000 0.978 120 L CA -0.434 54.508 54.840 0.170 0.000 0.822 120 L CB 1.967 44.191 42.059 0.276 0.000 1.310 120 L HN 0.357 nan 8.230 nan 0.000 0.409 121 E N 3.130 123.373 120.200 0.072 0.000 2.191 121 E HA 0.793 5.130 4.350 -0.022 0.000 0.263 121 E C -1.621 175.006 176.600 0.045 0.000 0.881 121 E CA -0.403 56.024 56.400 0.045 0.000 0.757 121 E CB 1.917 31.638 29.700 0.035 0.000 1.147 121 E HN 0.785 nan 8.360 nan 0.000 0.414 122 A N 3.869 126.712 122.820 0.038 0.000 2.469 122 A HA 0.821 5.128 4.320 -0.022 0.000 0.299 122 A C -0.919 176.678 177.584 0.022 0.000 1.098 122 A CA -0.591 51.466 52.037 0.034 0.000 0.737 122 A CB 1.367 20.393 19.000 0.043 0.000 1.312 122 A HN 0.698 nan 8.150 nan 0.000 0.414 123 D N -1.006 119.404 120.400 0.017 0.000 2.825 123 D HA 0.617 5.244 4.640 -0.022 0.000 0.327 123 D C 0.588 176.892 176.300 0.007 0.000 1.277 123 D CA 0.336 54.342 54.000 0.009 0.000 0.950 123 D CB 0.391 41.196 40.800 0.007 0.000 1.438 123 D HN 1.938 nan 8.370 nan 0.000 0.526 124 G N -0.235 108.565 108.800 0.001 0.000 2.566 124 G HA2 -0.295 3.652 3.960 -0.022 0.000 0.280 124 G HA3 -0.295 3.652 3.960 -0.022 0.000 0.280 124 G C 0.718 175.616 174.900 -0.005 0.000 1.225 124 G CA 0.799 45.897 45.100 -0.003 0.000 0.966 124 G HN 0.847 nan 8.290 nan 0.000 0.560 125 L N -0.213 121.007 121.223 -0.005 0.000 2.005 125 L HA 0.190 4.517 4.340 -0.022 0.000 0.207 125 L C 2.792 179.661 176.870 -0.003 0.000 1.072 125 L CA 2.823 57.657 54.840 -0.010 0.000 0.744 125 L CB -0.932 41.120 42.059 -0.011 0.000 0.895 125 L HN 0.825 nan 8.230 nan 0.000 0.433 126 L N 0.056 121.284 121.223 0.009 0.000 2.051 126 L HA -0.246 4.081 4.340 -0.022 0.000 0.214 126 L C 2.449 179.333 176.870 0.023 0.000 1.076 126 L CA 2.283 57.135 54.840 0.020 0.000 0.758 126 L CB -1.040 41.038 42.059 0.031 0.000 0.890 126 L HN 0.341 nan 8.230 nan 0.000 0.433 127 A N -0.617 122.214 122.820 0.018 0.000 1.898 127 A HA -0.141 4.166 4.320 -0.022 0.000 0.216 127 A C 2.273 179.866 177.584 0.015 0.000 1.181 127 A CA 1.878 53.926 52.037 0.018 0.000 0.620 127 A CB -0.757 18.250 19.000 0.011 0.000 0.819 127 A HN 0.502 nan 8.150 nan 0.000 0.442 128 I N -0.759 119.814 120.570 0.005 0.000 2.179 128 I HA -0.302 3.855 4.170 -0.022 0.000 0.242 128 I C 2.749 178.882 176.117 0.026 0.000 1.088 128 I CA 1.391 62.693 61.300 0.004 0.000 1.357 128 I CB -0.470 37.521 38.000 -0.015 0.000 1.051 128 I HN 0.581 nan 8.210 nan 0.000 0.409 129 C N 1.448 120.750 119.300 0.004 0.000 2.429 129 C HA -0.158 4.289 4.460 -0.022 0.000 0.277 129 C C 2.748 177.766 174.990 0.047 0.000 1.262 129 C CA 0.703 59.715 59.018 -0.010 0.000 1.733 129 C CB -0.923 26.797 27.740 -0.034 0.000 2.010 129 C HN 0.398 nan 8.230 nan 0.000 0.483 130 I N 0.450 121.048 120.570 0.048 0.000 2.264 130 I HA -0.260 3.897 4.170 -0.022 0.000 0.248 130 I C 2.710 178.870 176.117 0.071 0.000 1.111 130 I CA 1.829 63.164 61.300 0.059 0.000 1.382 130 I CB -0.578 37.451 38.000 0.049 0.000 1.060 130 I HN 0.537 nan 8.210 nan 0.000 0.418 131 Q N -0.676 119.166 119.800 0.070 0.000 2.123 131 Q HA -0.231 4.096 4.340 -0.022 0.000 0.199 131 Q C 2.073 178.133 176.000 0.100 0.000 0.966 131 Q CA 1.383 57.226 55.803 0.068 0.000 0.845 131 Q CB -0.259 28.504 28.738 0.040 0.000 0.907 131 Q HN 0.576 nan 8.270 nan 0.000 0.439 132 H N 0.928 120.002 119.070 0.007 0.000 2.290 132 H HA -0.134 4.413 4.556 -0.016 0.000 0.298 132 H C 1.732 177.026 175.328 -0.056 0.000 1.087 132 H CA 1.717 57.759 56.048 -0.010 0.000 1.291 132 H CB 0.407 30.172 29.762 0.006 0.000 1.369 132 H HN 0.136 nan 8.280 nan 0.000 0.492 133 E N 0.094 120.445 120.200 0.251 0.000 2.208 133 E HA -0.132 4.205 4.350 -0.022 0.000 0.193 133 E C 2.194 178.882 176.600 0.146 0.000 0.988 133 E CA 0.843 57.385 56.400 0.237 0.000 0.828 133 E CB -0.115 29.685 29.700 0.167 0.000 0.763 133 E HN 0.666 nan 8.360 nan 0.000 0.478 134 M N 0.544 120.197 119.600 0.088 0.000 2.349 134 M HA -0.076 4.391 4.480 -0.022 0.000 0.266 134 M C 1.391 177.718 176.300 0.044 0.000 1.076 134 M CA 0.758 56.095 55.300 0.062 0.000 1.126 134 M CB 0.050 32.677 32.600 0.045 0.000 1.392 134 M HN -0.124 nan 8.290 nan 0.000 0.440 135 D N -0.119 120.285 120.400 0.008 0.000 2.097 135 D HA -0.172 4.455 4.640 -0.022 0.000 0.195 135 D C 1.911 178.191 176.300 -0.032 0.000 0.989 135 D CA 1.266 55.245 54.000 -0.036 0.000 0.827 135 D CB -0.351 40.395 40.800 -0.090 0.000 0.966 135 D HN 0.293 nan 8.370 nan 0.000 0.456 136 H N 0.486 119.569 119.070 0.023 0.000 2.289 136 H HA -0.117 4.426 4.556 -0.022 0.000 0.294 136 H C 2.271 177.616 175.328 0.028 0.000 1.095 136 H CA 0.875 56.937 56.048 0.023 0.000 1.256 136 H CB -0.673 29.115 29.762 0.044 0.000 1.359 136 H HN 0.206 nan 8.280 nan 0.000 0.487 137 L N -0.022 121.303 121.223 0.170 0.000 2.447 137 L HA -0.089 4.238 4.340 -0.022 0.000 0.225 137 L C 1.946 178.863 176.870 0.078 0.000 1.148 137 L CA 0.428 55.331 54.840 0.106 0.000 0.808 137 L CB -0.069 42.034 42.059 0.073 0.000 0.928 137 L HN 0.028 nan 8.230 nan 0.000 0.448 138 V N -0.259 119.692 119.914 0.062 0.000 3.319 138 V HA 0.295 4.402 4.120 -0.022 0.000 0.317 138 V C 1.240 177.345 176.094 0.019 0.000 1.411 138 V CA 0.694 63.013 62.300 0.031 0.000 1.112 138 V CB 0.261 32.093 31.823 0.015 0.000 1.031 138 V HN 0.611 nan 8.190 nan 0.000 0.448 139 G N 1.380 110.208 108.800 0.047 0.000 2.198 139 G HA2 -0.288 3.659 3.960 -0.022 0.000 0.257 139 G HA3 -0.288 3.659 3.960 -0.022 0.000 0.257 139 G C 0.098 174.991 174.900 -0.011 0.000 1.042 139 G CA 0.785 45.905 45.100 0.034 0.000 0.791 139 G HN 0.525 nan 8.290 nan 0.000 0.502 140 K N -0.439 119.941 120.400 -0.034 0.000 2.270 140 K HA 0.786 5.093 4.320 -0.022 0.000 0.255 140 K C 0.147 176.639 176.600 -0.180 0.000 0.936 140 K CA -0.872 55.338 56.287 -0.128 0.000 0.809 140 K CB 0.964 33.374 32.500 -0.149 0.000 1.131 140 K HN 0.171 nan 8.250 nan 0.000 0.427 141 L N 3.940 125.030 121.223 -0.221 0.000 2.303 141 L HA 0.417 4.744 4.340 -0.022 0.000 0.266 141 L C 1.013 177.723 176.870 -0.267 0.000 1.011 141 L CA -0.902 53.781 54.840 -0.261 0.000 0.818 141 L CB 1.033 42.970 42.059 -0.203 0.000 1.326 141 L HN 0.745 nan 8.230 nan 0.000 0.435 142 F N 0.542 120.382 119.950 -0.184 0.000 2.333 142 F HA -0.154 4.359 4.527 -0.022 0.000 0.300 142 F C 2.009 177.853 175.800 0.073 0.000 1.083 142 F CA 1.113 59.118 58.000 0.009 0.000 1.395 142 F CB -0.615 38.368 39.000 -0.029 0.000 1.056 142 F HN 0.507 nan 8.300 nan 0.000 0.529 143 M N -0.349 118.910 119.600 -0.568 0.000 2.476 143 M HA -0.004 4.463 4.480 -0.022 0.000 0.262 143 M C 0.690 176.895 176.300 -0.158 0.000 1.079 143 M CA 1.595 56.696 55.300 -0.331 0.000 1.104 143 M CB -0.803 31.522 32.600 -0.458 0.000 1.409 143 M HN -0.081 nan 8.290 nan 0.000 0.467 144 D N 0.633 120.885 120.400 -0.246 0.000 2.350 144 D HA -0.102 4.525 4.640 -0.022 0.000 0.216 144 D C 1.252 177.389 176.300 -0.272 0.000 0.968 144 D CA 1.271 55.101 54.000 -0.284 0.000 0.894 144 D CB -0.462 40.102 40.800 -0.393 0.000 0.909 144 D HN 0.614 nan 8.370 nan 0.000 0.520 145 Y N 0.033 120.327 120.300 -0.010 0.000 2.511 145 Y HA 0.149 4.692 4.550 -0.010 0.000 0.279 145 Y C 1.182 177.096 175.900 0.022 0.000 1.157 145 Y CA -0.223 57.885 58.100 0.014 0.000 1.300 145 Y CB 0.251 38.735 38.460 0.040 0.000 1.052 145 Y HN -0.142 nan 8.280 nan 0.000 0.529 146 L N -0.911 120.396 121.223 0.139 0.000 2.416 146 L HA 0.372 4.699 4.340 -0.022 0.000 0.263 146 L C 0.696 177.594 176.870 0.047 0.000 1.065 146 L CA -1.204 53.696 54.840 0.100 0.000 0.798 146 L CB 0.652 42.774 42.059 0.105 0.000 1.267 146 L HN -0.112 nan 8.230 nan 0.000 0.467 147 S N -0.982 114.742 115.700 0.040 0.000 2.593 147 S HA 0.214 4.671 4.470 -0.022 0.000 0.269 147 S C -2.036 172.569 174.600 0.007 0.000 1.334 147 S CA -0.946 57.267 58.200 0.022 0.000 1.015 147 S CB 0.951 64.165 63.200 0.023 0.000 0.912 147 S HN 0.373 nan 8.310 nan 0.000 0.541 148 P HA -0.101 nan 4.420 nan 0.000 0.215 148 P C 1.690 178.987 177.300 -0.004 0.000 1.153 148 P CA 0.737 63.832 63.100 -0.008 0.000 0.853 148 P CB 0.006 31.701 31.700 -0.008 0.000 0.788 149 L N -0.686 120.539 121.223 0.002 0.000 2.012 149 L HA -0.222 4.105 4.340 -0.022 0.000 0.210 149 L C 2.149 179.024 176.870 0.009 0.000 1.073 149 L CA 1.852 56.695 54.840 0.005 0.000 0.748 149 L CB -0.408 41.656 42.059 0.009 0.000 0.891 149 L HN -0.033 nan 8.230 nan 0.000 0.431 150 K N -0.280 120.129 120.400 0.015 0.000 2.057 150 K HA -0.181 4.126 4.320 -0.022 0.000 0.206 150 K C 1.936 178.544 176.600 0.013 0.000 1.050 150 K CA 1.296 57.598 56.287 0.024 0.000 0.935 150 K CB -0.409 32.117 32.500 0.042 0.000 0.715 150 K HN 0.541 nan 8.250 nan 0.000 0.439 151 Q N 0.621 120.420 119.800 -0.003 0.000 2.050 151 Q HA -0.223 4.104 4.340 -0.022 0.000 0.202 151 Q C 2.280 178.265 176.000 -0.026 0.000 0.980 151 Q CA 1.525 57.310 55.803 -0.029 0.000 0.840 151 Q CB -0.150 28.563 28.738 -0.043 0.000 0.898 151 Q HN 0.211 nan 8.270 nan 0.000 0.424 152 Q N 1.185 120.976 119.800 -0.015 0.000 2.084 152 Q HA -0.126 4.201 4.340 -0.022 0.000 0.202 152 Q C 1.823 177.821 176.000 -0.005 0.000 0.978 152 Q CA 1.600 57.396 55.803 -0.011 0.000 0.844 152 Q CB -0.012 28.721 28.738 -0.008 0.000 0.898 152 Q HN 0.218 nan 8.270 nan 0.000 0.426 153 R N -0.409 120.093 120.500 0.002 0.000 2.096 153 R HA -0.080 4.247 4.340 -0.022 0.000 0.235 153 R C 2.364 178.671 176.300 0.010 0.000 1.127 153 R CA 1.506 57.611 56.100 0.009 0.000 0.968 153 R CB -0.403 29.906 30.300 0.016 0.000 0.861 153 R HN 0.349 nan 8.270 nan 0.000 0.440 154 I N 0.143 120.718 120.570 0.007 0.000 2.202 154 I HA -0.260 3.897 4.170 -0.022 0.000 0.242 154 I C 2.736 178.849 176.117 -0.007 0.000 1.091 154 I CA 1.110 62.414 61.300 0.006 0.000 1.368 154 I CB -0.207 37.788 38.000 -0.009 0.000 1.058 154 I HN 0.129 nan 8.210 nan 0.000 0.410 155 R N 0.462 120.951 120.500 -0.019 0.000 2.096 155 R HA -0.244 4.083 4.340 -0.022 0.000 0.240 155 R C 2.359 178.658 176.300 -0.003 0.000 1.139 155 R CA 1.901 57.991 56.100 -0.017 0.000 0.952 155 R CB -0.224 30.064 30.300 -0.021 0.000 0.854 155 R HN 0.460 nan 8.270 nan 0.000 0.436 156 Q N 0.233 120.034 119.800 0.001 0.000 1.985 156 Q HA -0.229 4.098 4.340 -0.022 0.000 0.207 156 Q C 2.065 178.072 176.000 0.011 0.000 0.996 156 Q CA 1.936 57.743 55.803 0.006 0.000 0.851 156 Q CB -0.183 28.559 28.738 0.007 0.000 0.921 156 Q HN 0.302 nan 8.270 nan 0.000 0.418 157 K N 0.099 120.506 120.400 0.013 0.000 2.218 157 K HA -0.143 4.164 4.320 -0.022 0.000 0.205 157 K C 2.004 178.615 176.600 0.018 0.000 1.046 157 K CA 1.205 57.502 56.287 0.017 0.000 0.933 157 K CB -0.071 32.442 32.500 0.021 0.000 0.728 157 K HN 0.063 nan 8.250 nan 0.000 0.454 158 V N 1.289 121.212 119.914 0.014 0.000 2.488 158 V HA -0.155 3.952 4.120 -0.022 0.000 0.246 158 V C 1.966 178.080 176.094 0.034 0.000 1.046 158 V CA 1.471 63.781 62.300 0.017 0.000 1.053 158 V CB -0.229 31.595 31.823 0.003 0.000 0.679 158 V HN 0.291 nan 8.190 nan 0.000 0.458 159 E N 0.295 120.511 120.200 0.027 0.000 2.047 159 E HA -0.263 4.074 4.350 -0.022 0.000 0.191 159 E C 2.257 178.874 176.600 0.029 0.000 0.987 159 E CA 1.364 57.782 56.400 0.030 0.000 0.799 159 E CB -0.167 29.545 29.700 0.019 0.000 0.752 159 E HN 0.489 nan 8.360 nan 0.000 0.449 160 K N 1.199 121.613 120.400 0.023 0.000 2.103 160 K HA -0.169 4.138 4.320 -0.022 0.000 0.207 160 K C 2.173 178.789 176.600 0.027 0.000 1.048 160 K CA 0.936 57.236 56.287 0.022 0.000 0.930 160 K CB -0.070 32.441 32.500 0.018 0.000 0.716 160 K HN 0.097 nan 8.250 nan 0.000 0.444 161 L N 0.919 122.161 121.223 0.032 0.000 2.017 161 L HA -0.199 4.128 4.340 -0.022 0.000 0.208 161 L C 1.704 178.606 176.870 0.052 0.000 1.073 161 L CA 1.420 56.284 54.840 0.039 0.000 0.745 161 L CB -0.377 41.705 42.059 0.039 0.000 0.894 161 L HN 0.244 nan 8.230 nan 0.000 0.432 162 D N -0.856 119.583 120.400 0.066 0.000 2.317 162 D HA -0.098 4.529 4.640 -0.022 0.000 0.211 162 D C 1.939 178.265 176.300 0.042 0.000 0.966 162 D CA 0.577 54.621 54.000 0.074 0.000 0.876 162 D CB -0.074 40.787 40.800 0.102 0.000 0.927 162 D HN 0.077 nan 8.370 nan 0.000 0.519 163 R N 0.353 120.873 120.500 0.034 0.000 2.356 163 R HA 0.188 4.515 4.340 -0.022 0.000 0.234 163 R C -0.185 176.127 176.300 0.020 0.000 0.929 163 R CA 0.134 56.247 56.100 0.023 0.000 1.084 163 R CB -0.055 30.257 30.300 0.019 0.000 1.105 163 R HN 0.170 nan 8.270 nan 0.000 0.515 164 L N 0.000 121.238 121.223 0.025 0.000 2.949 164 L HA 0.000 4.327 4.340 -0.022 0.000 0.249 164 L CA 0.000 54.853 54.840 0.022 0.000 0.813 164 L CB 0.000 42.072 42.059 0.022 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502