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 3c9b_1_A DATA FIRST_RESID 11 DATA SEQUENCE HAKAFLGLAK CEEEVDAIER EVELYRLNKX KPVYEKRDAY IDEIAEFWKI DATA SEQUENCE VLSQHVSFAN YIRASDFKYI DTIDKIKVEW LALESEXYDT RDFSITFHFH DATA SEQUENCE GIEGDFKEQQ VTKVFQIKKX XXXXXDGILT SEPVPIEWPQ SYDSINPDLI DATA SEQUENCE XXXXXXXGKK KYRQGXKTIF GWFRWTGLKP GKEFPHGDSL ASLFSEEIYP DATA SEQUENCE FCVKYYAEAQ R 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 11 H HA 0.000 nan 4.556 nan 0.000 0.296 11 H C 0.000 175.435 175.328 0.179 0.000 0.993 11 H CA 0.000 56.113 56.048 0.108 0.000 1.023 11 H CB 0.000 29.818 29.762 0.093 0.000 1.292 12 A N 2.404 125.378 122.820 0.257 0.000 2.123 12 A HA -0.011 4.308 4.320 -0.001 0.000 0.214 12 A C 2.256 179.939 177.584 0.164 0.000 1.152 12 A CA 1.056 53.219 52.037 0.209 0.000 0.728 12 A CB -0.415 18.646 19.000 0.102 0.000 0.814 12 A HN 0.566 nan 8.150 nan 0.000 0.464 13 K N -0.283 120.181 120.400 0.106 0.000 2.148 13 K HA 0.104 4.423 4.320 -0.001 0.000 0.204 13 K C 1.946 178.575 176.600 0.047 0.000 1.050 13 K CA 1.184 57.511 56.287 0.066 0.000 0.942 13 K CB -0.446 32.080 32.500 0.042 0.000 0.724 13 K HN 0.193 nan 8.250 nan 0.000 0.446 14 A N 1.471 124.302 122.820 0.018 0.000 1.855 14 A HA -0.052 4.268 4.320 -0.001 0.000 0.215 14 A C 1.944 179.495 177.584 -0.054 0.000 1.191 14 A CA 1.083 53.084 52.037 -0.060 0.000 0.613 14 A CB -0.916 17.983 19.000 -0.168 0.000 0.829 14 A HN 0.324 nan 8.150 nan 0.000 0.442 15 F N -0.676 119.229 119.950 -0.075 0.000 2.192 15 F HA -0.202 4.324 4.527 -0.001 0.000 0.301 15 F C 2.067 177.860 175.800 -0.011 0.000 1.079 15 F CA 1.507 59.489 58.000 -0.030 0.000 1.303 15 F CB -0.255 38.747 39.000 0.003 0.000 1.024 15 F HN 0.249 nan 8.300 nan 0.000 0.494 16 L N 0.085 121.410 121.223 0.171 0.000 2.027 16 L HA -0.008 4.331 4.340 -0.001 0.000 0.206 16 L C 2.514 179.414 176.870 0.050 0.000 1.074 16 L CA 2.106 57.005 54.840 0.099 0.000 0.745 16 L CB -1.524 40.580 42.059 0.075 0.000 0.898 16 L HN 0.098 nan 8.230 nan 0.000 0.433 17 G N -0.740 108.073 108.800 0.022 0.000 2.432 17 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.219 17 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.219 17 G C 1.610 176.499 174.900 -0.019 0.000 1.135 17 G CA 0.989 46.086 45.100 -0.004 0.000 0.767 17 G HN 0.428 nan 8.290 nan 0.000 0.550 18 L N 0.549 121.748 121.223 -0.039 0.000 2.056 18 L HA -0.006 4.333 4.340 -0.001 0.000 0.207 18 L C 3.382 180.245 176.870 -0.011 0.000 1.078 18 L CA 0.928 55.733 54.840 -0.057 0.000 0.749 18 L CB -0.384 41.591 42.059 -0.140 0.000 0.901 18 L HN 0.286 nan 8.230 nan 0.000 0.433 19 A N -0.136 122.700 122.820 0.026 0.000 1.933 19 A HA -0.174 4.145 4.320 -0.001 0.000 0.218 19 A C 2.314 179.914 177.584 0.027 0.000 1.175 19 A CA 1.397 53.459 52.037 0.042 0.000 0.628 19 A CB -0.253 18.787 19.000 0.067 0.000 0.814 19 A HN 0.201 nan 8.150 nan 0.000 0.444 20 K N -0.469 119.943 120.400 0.020 0.000 2.097 20 K HA -0.080 4.239 4.320 -0.001 0.000 0.205 20 K C 2.066 178.670 176.600 0.007 0.000 1.050 20 K CA 1.221 57.516 56.287 0.014 0.000 0.938 20 K CB -0.994 31.513 32.500 0.012 0.000 0.718 20 K HN 0.558 nan 8.250 nan 0.000 0.442 21 C N 1.206 120.505 119.300 -0.001 0.000 2.429 21 C HA -0.073 4.387 4.460 -0.001 0.000 0.277 21 C C 2.581 177.571 174.990 -0.001 0.000 1.262 21 C CA 0.732 59.746 59.018 -0.007 0.000 1.733 21 C CB -0.522 27.207 27.740 -0.019 0.000 2.010 21 C HN 0.487 nan 8.230 nan 0.000 0.483 22 E N 0.743 120.945 120.200 0.004 0.000 2.208 22 E HA -0.110 4.240 4.350 -0.001 0.000 0.193 22 E C 1.998 178.608 176.600 0.016 0.000 0.988 22 E CA 0.880 57.286 56.400 0.010 0.000 0.828 22 E CB -0.233 29.476 29.700 0.016 0.000 0.763 22 E HN 0.621 nan 8.360 nan 0.000 0.478 23 E N 0.389 120.599 120.200 0.017 0.000 2.051 23 E HA -0.190 4.159 4.350 -0.001 0.000 0.192 23 E C 1.963 178.573 176.600 0.016 0.000 0.991 23 E CA 1.054 57.465 56.400 0.019 0.000 0.799 23 E CB -0.104 29.608 29.700 0.019 0.000 0.748 23 E HN 0.304 nan 8.360 nan 0.000 0.449 24 E N 0.367 120.573 120.200 0.010 0.000 2.160 24 E HA -0.182 4.167 4.350 -0.001 0.000 0.195 24 E C 2.160 178.764 176.600 0.006 0.000 0.991 24 E CA 1.004 57.408 56.400 0.007 0.000 0.810 24 E CB 0.092 29.793 29.700 0.001 0.000 0.742 24 E HN 0.091 nan 8.360 nan 0.000 0.466 25 V N 1.538 121.456 119.914 0.006 0.000 2.379 25 V HA -0.215 3.904 4.120 -0.001 0.000 0.245 25 V C 1.718 177.820 176.094 0.014 0.000 1.044 25 V CA 1.766 64.070 62.300 0.007 0.000 1.036 25 V CB -0.332 31.494 31.823 0.006 0.000 0.664 25 V HN 0.172 nan 8.190 nan 0.000 0.453 26 D N 0.441 120.853 120.400 0.020 0.000 2.117 26 D HA -0.111 4.528 4.640 -0.001 0.000 0.197 26 D C 2.237 178.554 176.300 0.028 0.000 0.987 26 D CA 1.616 55.632 54.000 0.027 0.000 0.829 26 D CB -0.296 40.522 40.800 0.030 0.000 0.961 26 D HN 0.417 nan 8.370 nan 0.000 0.460 27 A N 0.820 123.654 122.820 0.024 0.000 1.877 27 A HA -0.158 4.161 4.320 -0.001 0.000 0.216 27 A C 2.403 180.000 177.584 0.022 0.000 1.186 27 A CA 1.000 53.052 52.037 0.024 0.000 0.620 27 A CB -0.804 18.208 19.000 0.020 0.000 0.822 27 A HN 0.199 nan 8.150 nan 0.000 0.443 28 I N -0.273 120.304 120.570 0.012 0.000 2.208 28 I HA -0.237 3.933 4.170 -0.001 0.000 0.245 28 I C 2.411 178.532 176.117 0.007 0.000 1.097 28 I CA 1.350 62.652 61.300 0.002 0.000 1.363 28 I CB -0.304 37.691 38.000 -0.009 0.000 1.051 28 I HN 0.342 nan 8.210 nan 0.000 0.413 29 E N 0.321 120.530 120.200 0.016 0.000 2.150 29 E HA -0.215 4.135 4.350 -0.001 0.000 0.193 29 E C 2.174 178.796 176.600 0.037 0.000 0.985 29 E CA 0.805 57.219 56.400 0.023 0.000 0.814 29 E CB -0.269 29.448 29.700 0.028 0.000 0.752 29 E HN 0.455 nan 8.360 nan 0.000 0.466 30 R N 0.977 121.504 120.500 0.044 0.000 2.119 30 R HA -0.069 4.270 4.340 -0.001 0.000 0.222 30 R C 2.023 178.360 176.300 0.062 0.000 1.088 30 R CA 0.794 56.929 56.100 0.058 0.000 0.984 30 R CB 0.087 30.425 30.300 0.062 0.000 0.884 30 R HN 0.133 nan 8.270 nan 0.000 0.447 31 E N -0.025 120.205 120.200 0.050 0.000 2.085 31 E HA -0.176 4.173 4.350 -0.001 0.000 0.194 31 E C 1.899 178.544 176.600 0.074 0.000 0.994 31 E CA 1.822 58.255 56.400 0.056 0.000 0.801 31 E CB 0.113 29.830 29.700 0.028 0.000 0.743 31 E HN 0.325 nan 8.360 nan 0.000 0.453 32 V N -1.666 118.273 119.914 0.042 0.000 2.591 32 V HA -0.131 3.989 4.120 -0.001 0.000 0.249 32 V C 1.749 177.905 176.094 0.104 0.000 1.053 32 V CA 1.482 63.811 62.300 0.048 0.000 1.068 32 V CB -0.462 31.356 31.823 -0.009 0.000 0.689 32 V HN 0.106 nan 8.190 nan 0.000 0.462 33 E N 0.753 120.996 120.200 0.072 0.000 2.051 33 E HA -0.139 4.210 4.350 -0.001 0.000 0.192 33 E C 2.186 178.821 176.600 0.057 0.000 0.991 33 E CA 1.820 58.252 56.400 0.054 0.000 0.799 33 E CB -0.330 29.402 29.700 0.053 0.000 0.748 33 E HN 0.569 nan 8.360 nan 0.000 0.449 34 L N -0.109 121.166 121.223 0.087 0.000 2.083 34 L HA -0.210 4.129 4.340 -0.001 0.000 0.209 34 L C 2.394 179.319 176.870 0.091 0.000 1.083 34 L CA 1.167 56.059 54.840 0.087 0.000 0.752 34 L CB -0.310 41.809 42.059 0.098 0.000 0.899 34 L HN 0.224 nan 8.230 nan 0.000 0.433 35 Y N 0.423 120.720 120.300 -0.004 0.000 2.181 35 Y HA -0.302 4.247 4.550 -0.001 0.000 0.288 35 Y C 2.863 178.744 175.900 -0.031 0.000 1.146 35 Y CA 1.771 59.864 58.100 -0.011 0.000 1.164 35 Y CB -0.101 38.353 38.460 -0.009 0.000 0.982 35 Y HN 0.013 nan 8.280 nan 0.000 0.515 36 R N 0.145 120.708 120.500 0.105 0.000 2.073 36 R HA -0.151 4.188 4.340 -0.001 0.000 0.234 36 R C 2.159 178.381 176.300 -0.130 0.000 1.134 36 R CA 1.856 57.943 56.100 -0.022 0.000 0.952 36 R CB -0.466 29.830 30.300 -0.006 0.000 0.850 36 R HN 0.456 nan 8.270 nan 0.000 0.433 37 L N 0.850 122.006 121.223 -0.111 0.000 2.046 37 L HA -0.196 4.143 4.340 -0.001 0.000 0.208 37 L C 2.226 179.054 176.870 -0.070 0.000 1.077 37 L CA 1.173 55.940 54.840 -0.121 0.000 0.747 37 L CB -0.670 41.351 42.059 -0.063 0.000 0.896 37 L HN 0.313 nan 8.230 nan 0.000 0.432 38 N N -0.095 118.558 118.700 -0.079 0.000 2.149 38 N HA -0.096 4.643 4.740 -0.001 0.000 0.188 38 N C 0.893 176.315 175.510 -0.146 0.000 1.019 38 N CA 0.983 53.977 53.050 -0.093 0.000 0.857 38 N CB 0.041 38.462 38.487 -0.111 0.000 0.997 38 N HN 0.308 nan 8.380 nan 0.000 0.426 42 P HA -0.083 nan 4.420 nan 0.000 0.218 42 P C 1.435 178.741 177.300 0.010 0.000 1.149 42 P CA 1.169 64.280 63.100 0.019 0.000 0.817 42 P CB 0.101 31.792 31.700 -0.014 0.000 0.785 43 V N -1.379 118.507 119.914 -0.047 0.000 2.427 43 V HA -0.230 3.889 4.120 -0.001 0.000 0.248 43 V C 2.532 178.629 176.094 0.004 0.000 1.051 43 V CA 1.608 63.865 62.300 -0.072 0.000 1.048 43 V CB -1.658 30.055 31.823 -0.183 0.000 0.666 43 V HN -0.054 nan 8.190 nan 0.000 0.456 44 Y N 1.089 121.422 120.300 0.053 0.000 2.181 44 Y HA -0.163 4.386 4.550 -0.001 0.000 0.288 44 Y C 2.586 178.534 175.900 0.080 0.000 1.146 44 Y CA 1.230 59.384 58.100 0.090 0.000 1.164 44 Y CB -0.691 37.906 38.460 0.230 0.000 0.982 44 Y HN 0.356 nan 8.280 nan 0.000 0.515 45 E N 0.083 120.427 120.200 0.239 0.000 2.049 45 E HA -0.254 4.096 4.350 -0.001 0.000 0.198 45 E C 2.096 178.714 176.600 0.030 0.000 1.007 45 E CA 1.791 58.262 56.400 0.117 0.000 0.809 45 E CB -0.163 29.582 29.700 0.075 0.000 0.749 45 E HN 0.444 nan 8.360 nan 0.000 0.450 46 K N 0.441 120.847 120.400 0.009 0.000 2.026 46 K HA -0.154 4.165 4.320 -0.001 0.000 0.208 46 K C 2.294 178.859 176.600 -0.058 0.000 1.048 46 K CA 1.022 57.266 56.287 -0.071 0.000 0.929 46 K CB -0.177 32.313 32.500 -0.018 0.000 0.713 46 K HN -0.006 nan 8.250 nan 0.000 0.439 47 R N 1.275 121.820 120.500 0.075 0.000 2.096 47 R HA -0.191 4.148 4.340 -0.001 0.000 0.240 47 R C 1.194 177.505 176.300 0.018 0.000 1.139 47 R CA 2.123 58.294 56.100 0.118 0.000 0.952 47 R CB -0.179 30.187 30.300 0.109 0.000 0.854 47 R HN 0.166 nan 8.270 nan 0.000 0.436 48 D N -0.097 120.311 120.400 0.013 0.000 2.269 48 D HA -0.056 4.584 4.640 -0.001 0.000 0.208 48 D C 1.526 177.778 176.300 -0.080 0.000 0.963 48 D CA 1.077 55.066 54.000 -0.017 0.000 0.864 48 D CB -0.017 40.845 40.800 0.103 0.000 0.936 48 D HN 0.382 nan 8.370 nan 0.000 0.505 49 A N -0.139 122.599 122.820 -0.137 0.000 1.968 49 A HA -0.152 4.167 4.320 -0.001 0.000 0.217 49 A C 1.730 179.171 177.584 -0.238 0.000 1.169 49 A CA 0.822 52.731 52.037 -0.212 0.000 0.638 49 A CB -0.643 18.174 19.000 -0.304 0.000 0.812 49 A HN 0.175 nan 8.150 nan 0.000 0.446 50 Y N -0.090 120.132 120.300 -0.130 0.000 2.220 50 Y HA -0.023 4.526 4.550 -0.001 0.000 0.291 50 Y C 2.170 177.905 175.900 -0.276 0.000 1.129 50 Y CA 0.805 58.804 58.100 -0.168 0.000 1.161 50 Y CB -0.513 37.852 38.460 -0.159 0.000 0.997 50 Y HN 0.191 nan 8.280 nan 0.000 0.522 51 I N 0.036 120.455 120.570 -0.253 0.000 2.264 51 I HA -0.310 3.859 4.170 -0.001 0.000 0.248 51 I C 1.430 177.315 176.117 -0.386 0.000 1.111 51 I CA 1.502 62.413 61.300 -0.648 0.000 1.382 51 I CB -0.328 37.111 38.000 -0.935 0.000 1.060 51 I HN 0.162 nan 8.210 nan 0.000 0.418 52 D N 0.681 120.972 120.400 -0.183 0.000 2.350 52 D HA -0.136 4.503 4.640 -0.001 0.000 0.216 52 D C 1.799 178.061 176.300 -0.063 0.000 0.968 52 D CA 0.892 54.845 54.000 -0.079 0.000 0.894 52 D CB -0.094 40.676 40.800 -0.050 0.000 0.909 52 D HN 0.477 nan 8.370 nan 0.000 0.520 53 E N -0.384 119.770 120.200 -0.077 0.000 2.447 53 E HA 0.124 4.474 4.350 -0.001 0.000 0.195 53 E C 0.420 176.997 176.600 -0.039 0.000 1.028 53 E CA 0.042 56.419 56.400 -0.038 0.000 0.876 53 E CB 0.775 30.472 29.700 -0.005 0.000 0.885 53 E HN 0.258 nan 8.360 nan 0.000 0.500 54 I N 1.128 121.646 120.570 -0.087 0.000 2.315 54 I HA 0.149 4.318 4.170 -0.001 0.000 0.291 54 I C 1.224 177.349 176.117 0.014 0.000 1.006 54 I CA -0.551 60.714 61.300 -0.059 0.000 1.265 54 I CB 1.567 39.465 38.000 -0.171 0.000 1.387 54 I HN -0.005 nan 8.210 nan 0.000 0.475 55 A N 5.681 128.533 122.820 0.054 0.000 1.849 55 A HA -0.162 4.157 4.320 -0.001 0.000 0.217 55 A C 1.448 179.094 177.584 0.103 0.000 1.202 55 A CA 1.633 53.711 52.037 0.068 0.000 0.629 55 A CB -0.254 18.786 19.000 0.065 0.000 0.834 55 A HN 0.809 nan 8.150 nan 0.000 0.447 56 E N -1.875 118.408 120.200 0.139 0.000 2.815 56 E HA 0.246 4.596 4.350 -0.001 0.000 0.211 56 E C 0.452 177.165 176.600 0.188 0.000 1.004 56 E CA -0.498 55.999 56.400 0.162 0.000 1.173 56 E CB 0.096 29.877 29.700 0.134 0.000 1.163 56 E HN 0.570 nan 8.360 nan 0.000 0.449 57 F N 0.224 120.152 119.950 -0.037 0.000 2.063 57 F HA -0.263 4.263 4.527 -0.001 0.000 0.298 57 F C 1.375 177.085 175.800 -0.150 0.000 1.109 57 F CA 1.912 59.768 58.000 -0.239 0.000 1.212 57 F CB 0.006 38.645 39.000 -0.602 0.000 0.973 57 F HN 0.202 nan 8.300 nan 0.000 0.480 58 W N 0.746 122.176 121.300 0.216 0.000 2.418 58 W HA -0.081 4.578 4.660 -0.001 0.000 0.292 58 W C 2.640 179.172 176.519 0.023 0.000 1.213 58 W CA 1.144 58.553 57.345 0.107 0.000 1.283 58 W CB -0.431 29.133 29.460 0.173 0.000 1.119 58 W HN -0.058 nan 8.180 nan 0.000 0.542 59 K N 0.704 121.271 120.400 0.278 0.000 2.009 59 K HA -0.237 4.083 4.320 -0.001 0.000 0.210 59 K C 1.696 178.361 176.600 0.108 0.000 1.049 59 K CA 1.908 58.309 56.287 0.191 0.000 0.929 59 K CB -0.410 32.196 32.500 0.177 0.000 0.714 59 K HN -0.001 nan 8.250 nan 0.000 0.440 60 I N 1.328 121.936 120.570 0.063 0.000 2.163 60 I HA -0.231 3.938 4.170 -0.001 0.000 0.243 60 I C 2.496 178.584 176.117 -0.048 0.000 1.085 60 I CA 1.050 62.352 61.300 0.003 0.000 1.347 60 I CB -1.231 36.786 38.000 0.029 0.000 1.044 60 I HN 0.056 nan 8.210 nan 0.000 0.408 61 V N 1.041 120.875 119.914 -0.132 0.000 2.295 61 V HA -0.234 3.885 4.120 -0.001 0.000 0.246 61 V C 2.601 178.633 176.094 -0.102 0.000 1.049 61 V CA 1.492 63.704 62.300 -0.146 0.000 1.024 61 V CB -0.537 31.127 31.823 -0.264 0.000 0.648 61 V HN 0.334 nan 8.190 nan 0.000 0.447 62 L N -0.331 120.863 121.223 -0.047 0.000 2.217 62 L HA -0.082 4.258 4.340 -0.001 0.000 0.211 62 L C 2.435 179.344 176.870 0.064 0.000 1.107 62 L CA 1.138 55.885 54.840 -0.156 0.000 0.783 62 L CB -0.407 41.515 42.059 -0.229 0.000 0.919 62 L HN 0.301 nan 8.230 nan 0.000 0.442 63 S N -0.932 114.819 115.700 0.085 0.000 2.425 63 S HA -0.152 4.317 4.470 -0.001 0.000 0.225 63 S C 1.821 176.452 174.600 0.053 0.000 1.024 63 S CA 0.569 58.824 58.200 0.090 0.000 0.951 63 S CB 0.033 63.257 63.200 0.040 0.000 0.796 63 S HN 0.316 nan 8.310 nan 0.000 0.498 64 Q N 1.559 121.372 119.800 0.021 0.000 2.123 64 Q HA -0.038 4.301 4.340 -0.001 0.000 0.199 64 Q C 0.798 176.816 176.000 0.030 0.000 0.966 64 Q CA 1.048 56.872 55.803 0.035 0.000 0.845 64 Q CB -0.365 28.416 28.738 0.071 0.000 0.907 64 Q HN 0.557 nan 8.270 nan 0.000 0.439 65 H N 0.385 119.336 119.070 -0.199 0.000 3.034 65 H HA -0.057 4.499 4.556 -0.001 0.000 0.324 65 H C 1.127 176.457 175.328 0.002 0.000 1.015 65 H CA 0.536 56.419 56.048 -0.276 0.000 1.429 65 H CB 1.050 30.550 29.762 -0.435 0.000 1.429 65 H HN 0.181 nan 8.280 nan 0.000 0.585 66 V N 4.190 123.918 119.914 -0.311 0.000 2.237 66 V HA -0.256 3.863 4.120 -0.001 0.000 0.245 66 V C 2.061 178.210 176.094 0.091 0.000 1.046 66 V CA 2.741 64.992 62.300 -0.082 0.000 1.007 66 V CB -0.417 31.340 31.823 -0.109 0.000 0.638 66 V HN 0.905 nan 8.190 nan 0.000 0.445 67 S N -1.326 114.497 115.700 0.206 0.000 2.503 67 S HA -0.044 4.425 4.470 -0.001 0.000 0.217 67 S C 1.812 176.667 174.600 0.426 0.000 0.999 67 S CA 0.827 59.202 58.200 0.292 0.000 0.914 67 S CB -0.533 62.843 63.200 0.293 0.000 0.782 67 S HN 0.592 nan 8.310 nan 0.000 0.520 68 F N 3.683 123.863 119.950 0.383 0.000 2.063 68 F HA -0.193 4.333 4.527 -0.001 0.000 0.298 68 F C 2.436 178.353 175.800 0.195 0.000 1.109 68 F CA 1.368 59.417 58.000 0.083 0.000 1.212 68 F CB -0.943 37.956 39.000 -0.168 0.000 0.973 68 F HN 0.290 nan 8.300 nan 0.000 0.480 69 A N 0.263 123.176 122.820 0.155 0.000 2.019 69 A HA -0.207 4.113 4.320 -0.001 0.000 0.219 69 A C 1.917 179.536 177.584 0.058 0.000 1.164 69 A CA 1.694 53.847 52.037 0.194 0.000 0.644 69 A CB -0.900 18.356 19.000 0.426 0.000 0.805 69 A HN 0.579 nan 8.150 nan 0.000 0.449 70 N N -1.165 117.543 118.700 0.014 0.000 2.453 70 N HA -0.122 4.618 4.740 -0.001 0.000 0.183 70 N C 0.965 176.322 175.510 -0.255 0.000 1.041 70 N CA 1.130 54.110 53.050 -0.117 0.000 0.900 70 N CB -0.456 37.923 38.487 -0.179 0.000 0.961 70 N HN 0.719 nan 8.380 nan 0.000 0.443 71 Y N 0.663 120.812 120.300 -0.253 0.000 2.519 71 Y HA 0.189 4.738 4.550 -0.001 0.000 0.287 71 Y C 1.294 177.073 175.900 -0.201 0.000 1.128 71 Y CA -0.038 57.917 58.100 -0.241 0.000 1.282 71 Y CB 0.197 38.475 38.460 -0.303 0.000 1.027 71 Y HN 0.014 nan 8.280 nan 0.000 0.551 72 I N -3.128 117.338 120.570 -0.173 0.000 3.002 72 I HA 0.600 4.769 4.170 -0.001 0.000 0.310 72 I C -0.520 175.488 176.117 -0.183 0.000 1.087 72 I CA -1.652 59.524 61.300 -0.206 0.000 1.017 72 I CB 1.487 39.198 38.000 -0.481 0.000 1.226 72 I HN -0.410 nan 8.210 nan 0.000 0.443 73 R N 2.472 122.900 120.500 -0.119 0.000 2.594 73 R HA 0.339 4.678 4.340 -0.001 0.000 0.272 73 R C 0.968 177.257 176.300 -0.019 0.000 1.074 73 R CA 0.231 56.312 56.100 -0.030 0.000 1.105 73 R CB 0.620 30.936 30.300 0.026 0.000 1.008 73 R HN 0.951 nan 8.270 nan 0.000 0.472 74 A N 1.612 124.529 122.820 0.162 0.000 1.940 74 A HA -0.203 4.116 4.320 -0.001 0.000 0.219 74 A C 1.895 179.684 177.584 0.341 0.000 1.176 74 A CA 2.134 54.394 52.037 0.371 0.000 0.631 74 A CB -0.531 18.614 19.000 0.242 0.000 0.814 74 A HN 0.783 nan 8.150 nan 0.000 0.446 75 S N -0.304 115.530 115.700 0.224 0.000 2.515 75 S HA -0.102 4.368 4.470 -0.001 0.000 0.231 75 S C 1.057 175.847 174.600 0.317 0.000 0.987 75 S CA 1.097 59.456 58.200 0.266 0.000 0.936 75 S CB -0.305 63.084 63.200 0.315 0.000 0.766 75 S HN 0.508 nan 8.310 nan 0.000 0.528 76 D N 1.144 121.669 120.400 0.208 0.000 2.224 76 D HA 0.087 4.727 4.640 -0.001 0.000 0.205 76 D C 1.253 177.552 176.300 -0.002 0.000 0.965 76 D CA 0.580 54.664 54.000 0.140 0.000 0.852 76 D CB -0.431 40.287 40.800 -0.137 0.000 0.947 76 D HN 0.481 nan 8.370 nan 0.000 0.494 77 F N 1.879 121.877 119.950 0.079 0.000 2.216 77 F HA -0.159 4.367 4.527 -0.001 0.000 0.300 77 F C 2.340 178.134 175.800 -0.009 0.000 1.085 77 F CA 0.930 58.968 58.000 0.063 0.000 1.326 77 F CB -0.210 38.826 39.000 0.060 0.000 1.027 77 F HN 0.008 nan 8.300 nan 0.000 0.497 78 K N -0.306 120.091 120.400 -0.004 0.000 2.209 78 K HA -0.203 4.116 4.320 -0.001 0.000 0.204 78 K C 1.375 177.810 176.600 -0.274 0.000 1.048 78 K CA 1.754 57.917 56.287 -0.206 0.000 0.940 78 K CB -0.712 31.550 32.500 -0.395 0.000 0.729 78 K HN 0.260 nan 8.250 nan 0.000 0.451 79 Y N 1.487 121.792 120.300 0.008 0.000 2.347 79 Y HA 0.073 4.622 4.550 -0.001 0.000 0.294 79 Y C 2.257 178.252 175.900 0.158 0.000 1.117 79 Y CA 0.236 58.279 58.100 -0.095 0.000 1.184 79 Y CB -0.408 37.762 38.460 -0.484 0.000 1.047 79 Y HN 0.117 nan 8.280 nan 0.000 0.546 80 I N -1.581 119.149 120.570 0.266 0.000 2.676 80 I HA -0.116 4.053 4.170 -0.001 0.000 0.259 80 I C 1.303 177.600 176.117 0.300 0.000 1.194 80 I CA 1.502 62.985 61.300 0.305 0.000 1.473 80 I CB -0.386 37.777 38.000 0.272 0.000 1.096 80 I HN -0.123 nan 8.210 nan 0.000 0.443 81 D N 1.333 121.897 120.400 0.274 0.000 2.265 81 D HA -0.164 4.475 4.640 -0.001 0.000 0.208 81 D C 2.310 178.769 176.300 0.264 0.000 0.977 81 D CA 1.976 56.121 54.000 0.242 0.000 0.871 81 D CB -0.232 40.678 40.800 0.184 0.000 0.925 81 D HN 0.670 nan 8.370 nan 0.000 0.485 82 T N -2.084 112.673 114.554 0.339 0.000 3.129 82 T HA 0.112 4.461 4.350 -0.001 0.000 0.251 82 T C 1.027 175.943 174.700 0.361 0.000 1.117 82 T CA -0.286 62.057 62.100 0.404 0.000 1.034 82 T CB -0.253 68.945 68.868 0.552 0.000 0.968 82 T HN -0.009 nan 8.240 nan 0.000 0.526 83 I N 3.819 124.539 120.570 0.250 0.000 2.587 83 I HA 0.118 4.287 4.170 -0.001 0.000 0.284 83 I C 0.449 176.691 176.117 0.209 0.000 1.134 83 I CA -0.130 61.204 61.300 0.057 0.000 1.410 83 I CB 0.602 38.557 38.000 -0.074 0.000 1.392 83 I HN 0.322 nan 8.210 nan 0.000 0.545 84 D N 5.218 125.757 120.400 0.232 0.000 2.513 84 D HA 0.118 4.758 4.640 -0.001 0.000 0.222 84 D C 0.083 176.583 176.300 0.333 0.000 1.210 84 D CA -0.282 53.918 54.000 0.333 0.000 0.825 84 D CB 0.455 41.418 40.800 0.271 0.000 1.037 84 D HN 0.228 nan 8.370 nan 0.000 0.506 85 K N 1.039 121.509 120.400 0.117 0.000 2.587 85 K HA 0.377 4.697 4.320 -0.001 0.000 0.256 85 K C -1.990 174.345 176.600 -0.443 0.000 0.974 85 K CA -0.408 55.868 56.287 -0.018 0.000 0.855 85 K CB 1.471 33.998 32.500 0.046 0.000 1.292 85 K HN 0.036 nan 8.250 nan 0.000 0.444 86 I N 3.504 123.611 120.570 -0.772 0.000 2.447 86 I HA 0.364 4.534 4.170 -0.001 0.000 0.287 86 I C -0.540 175.276 176.117 -0.501 0.000 1.023 86 I CA -0.722 60.002 61.300 -0.960 0.000 1.083 86 I CB 2.113 39.172 38.000 -1.567 0.000 1.245 86 I HN 0.331 nan 8.210 nan 0.000 0.434 87 K N 5.932 125.994 120.400 -0.564 0.000 2.426 87 K HA 0.671 4.990 4.320 -0.001 0.000 0.254 87 K C -1.628 174.475 176.600 -0.828 0.000 0.936 87 K CA -0.541 55.432 56.287 -0.523 0.000 0.801 87 K CB 2.377 34.718 32.500 -0.266 0.000 1.139 87 K HN 0.355 nan 8.250 nan 0.000 0.424 88 V N 3.669 122.759 119.914 -1.373 0.000 2.459 88 V HA 0.371 4.491 4.120 -0.001 0.000 0.295 88 V C -0.690 174.865 176.094 -0.900 0.000 1.029 88 V CA -0.677 60.900 62.300 -1.205 0.000 0.874 88 V CB 1.595 32.488 31.823 -1.549 0.000 0.985 88 V HN 0.798 nan 8.190 nan 0.000 0.438 89 E N 3.872 123.692 120.200 -0.634 0.000 2.224 89 E HA 0.333 4.682 4.350 -0.001 0.000 0.265 89 E C -1.339 175.103 176.600 -0.263 0.000 0.878 89 E CA -0.498 55.734 56.400 -0.281 0.000 0.759 89 E CB 1.938 31.550 29.700 -0.147 0.000 1.164 89 E HN 0.605 nan 8.360 nan 0.000 0.414 90 W N 4.927 126.233 121.300 0.010 0.000 2.335 90 W HA 0.164 4.823 4.660 -0.001 0.000 0.306 90 W C 0.799 177.317 176.519 -0.002 0.000 1.216 90 W CA -0.420 56.955 57.345 0.049 0.000 1.237 90 W CB 0.766 30.270 29.460 0.073 0.000 1.243 90 W HN 0.614 nan 8.180 nan 0.000 0.493 91 L N 3.451 124.705 121.223 0.051 0.000 2.376 91 L HA -0.120 4.219 4.340 -0.001 0.000 0.219 91 L C 2.395 179.302 176.870 0.062 0.000 1.133 91 L CA 0.656 55.389 54.840 -0.178 0.000 0.816 91 L CB -0.725 40.850 42.059 -0.806 0.000 0.933 91 L HN 0.514 nan 8.230 nan 0.000 0.449 92 A N 0.312 123.260 122.820 0.212 0.000 2.070 92 A HA -0.107 4.212 4.320 -0.001 0.000 0.220 92 A C 2.213 179.913 177.584 0.194 0.000 1.159 92 A CA 1.086 53.274 52.037 0.251 0.000 0.656 92 A CB -0.475 18.664 19.000 0.232 0.000 0.800 92 A HN 0.406 nan 8.150 nan 0.000 0.453 93 L N -0.801 120.526 121.223 0.173 0.000 2.291 93 L HA -0.098 4.241 4.340 -0.001 0.000 0.214 93 L C 2.374 179.315 176.870 0.120 0.000 1.120 93 L CA 0.677 55.597 54.840 0.134 0.000 0.799 93 L CB -0.373 41.764 42.059 0.131 0.000 0.925 93 L HN 0.320 nan 8.230 nan 0.000 0.446 94 E N -0.370 119.911 120.200 0.135 0.000 2.051 94 E HA -0.006 4.344 4.350 -0.001 0.000 0.189 94 E C 0.894 177.597 176.600 0.171 0.000 0.979 94 E CA 0.588 57.072 56.400 0.140 0.000 0.803 94 E CB 0.148 29.935 29.700 0.144 0.000 0.761 94 E HN 0.219 nan 8.360 nan 0.000 0.451 95 S N -0.299 115.548 115.700 0.246 0.000 2.537 95 S HA 0.251 4.720 4.470 -0.001 0.000 0.270 95 S C -0.762 173.943 174.600 0.174 0.000 1.142 95 S CA -0.793 57.516 58.200 0.182 0.000 0.870 95 S CB 1.382 64.668 63.200 0.143 0.000 1.112 95 S HN -0.155 nan 8.310 nan 0.000 0.466 99 D N 1.039 121.612 120.400 0.287 0.000 2.423 99 D HA 0.015 4.654 4.640 -0.001 0.000 0.238 99 D C 1.149 177.607 176.300 0.264 0.000 1.142 99 D CA 1.074 55.212 54.000 0.231 0.000 0.884 99 D CB 1.483 42.411 40.800 0.213 0.000 1.199 99 D HN 0.805 nan 8.370 nan 0.000 0.438 100 T N 1.055 115.744 114.554 0.225 0.000 3.098 100 T HA -0.048 4.302 4.350 -0.001 0.000 0.266 100 T C 1.594 176.492 174.700 0.330 0.000 1.145 100 T CA 0.654 62.899 62.100 0.242 0.000 1.092 100 T CB 0.040 69.002 68.868 0.157 0.000 0.908 100 T HN 0.371 nan 8.240 nan 0.000 0.526 101 R N 0.876 121.568 120.500 0.321 0.000 2.276 101 R HA 0.151 4.490 4.340 -0.001 0.000 0.196 101 R C -0.279 176.308 176.300 0.479 0.000 0.961 101 R CA 0.037 56.369 56.100 0.386 0.000 1.024 101 R CB 0.082 30.559 30.300 0.295 0.000 0.940 101 R HN 0.418 nan 8.270 nan 0.000 0.480 102 D N 1.010 121.635 120.400 0.374 0.000 2.382 102 D HA 0.152 4.791 4.640 -0.001 0.000 0.245 102 D C -0.226 176.185 176.300 0.186 0.000 1.120 102 D CA 0.545 54.684 54.000 0.233 0.000 0.890 102 D CB 0.635 41.527 40.800 0.154 0.000 1.201 102 D HN -0.021 nan 8.370 nan 0.000 0.433 103 F N -1.672 118.190 119.950 -0.146 0.000 2.703 103 F HA 0.477 5.004 4.527 -0.001 0.000 0.308 103 F C -0.841 174.816 175.800 -0.237 0.000 1.126 103 F CA -1.192 56.580 58.000 -0.380 0.000 0.959 103 F CB 0.802 39.327 39.000 -0.792 0.000 1.297 103 F HN 0.177 nan 8.300 nan 0.000 0.441 104 S N 2.531 118.096 115.700 -0.225 0.000 2.593 104 S HA 0.830 5.299 4.470 -0.001 0.000 0.297 104 S C -1.118 173.406 174.600 -0.127 0.000 1.112 104 S CA -0.681 57.397 58.200 -0.204 0.000 1.043 104 S CB 1.943 65.018 63.200 -0.209 0.000 1.054 104 S HN 1.081 nan 8.310 nan 0.000 0.516 105 I N 1.674 122.183 120.570 -0.102 0.000 2.499 105 I HA 0.458 4.627 4.170 -0.001 0.000 0.288 105 I C -1.213 174.714 176.117 -0.317 0.000 1.048 105 I CA -0.222 60.913 61.300 -0.276 0.000 1.062 105 I CB 1.991 39.853 38.000 -0.230 0.000 1.238 105 I HN 0.774 nan 8.210 nan 0.000 0.426 106 T N 7.465 121.741 114.554 -0.465 0.000 2.779 106 T HA 0.527 4.876 4.350 -0.001 0.000 0.280 106 T C -0.761 173.639 174.700 -0.501 0.000 0.987 106 T CA -0.113 61.810 62.100 -0.295 0.000 0.966 106 T CB 0.542 69.293 68.868 -0.194 0.000 0.933 106 T HN 0.230 nan 8.240 nan 0.000 0.442 107 F N 1.652 121.522 119.950 -0.135 0.000 2.469 107 F HA 0.436 4.962 4.527 -0.001 0.000 0.332 107 F C 0.504 176.184 175.800 -0.201 0.000 1.103 107 F CA -1.033 56.793 58.000 -0.290 0.000 0.979 107 F CB 1.276 40.045 39.000 -0.386 0.000 1.137 107 F HN 0.578 nan 8.300 nan 0.000 0.463 108 H N 2.703 121.683 119.070 -0.149 0.000 2.504 108 H HA 0.490 5.045 4.556 -0.001 0.000 0.322 108 H C -1.479 173.770 175.328 -0.130 0.000 1.055 108 H CA -0.797 55.216 56.048 -0.057 0.000 1.231 108 H CB 0.677 30.442 29.762 0.004 0.000 1.417 108 H HN 0.413 nan 8.280 nan 0.000 0.472 109 F N 4.398 124.125 119.950 -0.372 0.000 2.415 109 F HA 0.148 4.675 4.527 -0.001 0.000 0.348 109 F C 1.707 177.331 175.800 -0.293 0.000 1.119 109 F CA -0.412 57.504 58.000 -0.141 0.000 1.069 109 F CB 1.075 40.060 39.000 -0.024 0.000 1.124 109 F HN 0.726 nan 8.300 nan 0.000 0.472 110 H N 2.897 122.062 119.070 0.159 0.000 2.457 110 H HA 0.103 4.659 4.556 -0.001 0.000 0.294 110 H C 0.999 176.396 175.328 0.115 0.000 1.064 110 H CA 1.333 57.492 56.048 0.185 0.000 1.330 110 H CB 0.118 30.021 29.762 0.236 0.000 1.395 110 H HN 0.839 nan 8.280 nan 0.000 0.541 111 G N 0.238 109.120 108.800 0.136 0.000 2.746 111 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.685 111 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.685 111 G C -0.825 174.199 174.900 0.207 0.000 1.350 111 G CA -0.130 44.988 45.100 0.030 0.000 0.837 111 G HN 0.308 nan 8.290 nan 0.000 0.564 112 I N 0.526 121.264 120.570 0.281 0.000 2.410 112 I HA 0.296 4.465 4.170 -0.001 0.000 0.286 112 I C 0.316 176.515 176.117 0.137 0.000 1.009 112 I CA -0.863 60.578 61.300 0.235 0.000 1.111 112 I CB 1.755 39.937 38.000 0.303 0.000 1.262 112 I HN 0.690 nan 8.210 nan 0.000 0.443 113 E N 5.043 125.290 120.200 0.080 0.000 2.694 113 E HA 0.102 4.451 4.350 -0.001 0.000 0.250 113 E C 1.168 177.804 176.600 0.059 0.000 0.963 113 E CA 1.478 57.906 56.400 0.047 0.000 0.949 113 E CB 0.193 29.918 29.700 0.042 0.000 0.911 113 E HN 0.822 nan 8.360 nan 0.000 0.500 114 G N 3.884 112.709 108.800 0.041 0.000 2.179 114 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.260 114 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.260 114 G C 0.737 175.674 174.900 0.061 0.000 0.977 114 G CA 0.611 45.737 45.100 0.043 0.000 0.641 114 G HN 0.650 nan 8.290 nan 0.000 0.533 115 D N -2.050 118.407 120.400 0.095 0.000 2.272 115 D HA 0.327 4.967 4.640 -0.001 0.000 0.308 115 D C -0.072 176.328 176.300 0.166 0.000 1.104 115 D CA 0.293 54.373 54.000 0.133 0.000 0.939 115 D CB 0.432 41.351 40.800 0.199 0.000 1.733 115 D HN 0.315 nan 8.370 nan 0.000 0.517 116 F N 1.740 121.670 119.950 -0.033 0.000 2.617 116 F HA 0.432 4.959 4.527 -0.001 0.000 0.325 116 F C -0.891 174.852 175.800 -0.096 0.000 1.179 116 F CA -0.958 56.975 58.000 -0.111 0.000 0.965 116 F CB 1.166 40.155 39.000 -0.018 0.000 1.232 116 F HN -0.375 nan 8.300 nan 0.000 0.461 117 K N 3.741 123.810 120.400 -0.551 0.000 2.382 117 K HA 0.035 4.354 4.320 -0.001 0.000 0.275 117 K C -0.015 176.178 176.600 -0.679 0.000 1.009 117 K CA -0.089 55.899 56.287 -0.497 0.000 0.970 117 K CB 0.654 32.928 32.500 -0.377 0.000 0.934 117 K HN 0.725 nan 8.250 nan 0.000 0.479 118 E N 3.663 123.625 120.200 -0.396 0.000 2.366 118 E HA -0.079 4.270 4.350 -0.001 0.000 0.266 118 E C -0.862 175.561 176.600 -0.294 0.000 1.015 118 E CA 0.089 56.293 56.400 -0.327 0.000 0.906 118 E CB 0.452 30.046 29.700 -0.177 0.000 0.979 118 E HN 0.480 nan 8.360 nan 0.000 0.443 119 Q N 3.224 122.819 119.800 -0.342 0.000 2.527 119 Q HA 0.222 4.561 4.340 -0.001 0.000 0.280 119 Q C -1.568 174.371 176.000 -0.101 0.000 0.977 119 Q CA -1.039 54.644 55.803 -0.200 0.000 0.837 119 Q CB 1.149 29.740 28.738 -0.245 0.000 1.454 119 Q HN 0.537 nan 8.270 nan 0.000 0.387 120 Q N 1.527 121.350 119.800 0.037 0.000 2.316 120 Q HA 0.641 4.980 4.340 -0.001 0.000 0.264 120 Q C -1.633 174.428 176.000 0.102 0.000 0.987 120 Q CA -0.698 55.185 55.803 0.134 0.000 0.852 120 Q CB 2.158 31.014 28.738 0.195 0.000 1.287 120 Q HN 0.578 nan 8.270 nan 0.000 0.448 121 V N 2.733 122.747 119.914 0.167 0.000 2.638 121 V HA 0.475 4.594 4.120 -0.001 0.000 0.306 121 V C -0.558 175.668 176.094 0.220 0.000 1.052 121 V CA -0.755 61.633 62.300 0.147 0.000 0.885 121 V CB 2.077 33.930 31.823 0.051 0.000 0.999 121 V HN 0.822 nan 8.190 nan 0.000 0.424 122 T N 4.483 119.111 114.554 0.123 0.000 2.779 122 T HA 0.481 4.831 4.350 -0.001 0.000 0.280 122 T C -0.459 174.273 174.700 0.053 0.000 0.987 122 T CA -0.542 61.601 62.100 0.071 0.000 0.966 122 T CB 1.291 70.146 68.868 -0.021 0.000 0.933 122 T HN 0.646 nan 8.240 nan 0.000 0.442 123 K N 2.749 123.169 120.400 0.033 0.000 2.292 123 K HA 0.652 4.971 4.320 -0.001 0.000 0.257 123 K C -1.195 175.208 176.600 -0.328 0.000 0.940 123 K CA -0.671 55.514 56.287 -0.171 0.000 0.811 123 K CB 1.217 33.570 32.500 -0.246 0.000 1.120 123 K HN 0.337 nan 8.250 nan 0.000 0.428 124 V N 5.153 124.774 119.914 -0.488 0.000 2.435 124 V HA 0.466 4.585 4.120 -0.001 0.000 0.290 124 V C -0.825 174.819 176.094 -0.751 0.000 1.030 124 V CA -0.642 61.371 62.300 -0.478 0.000 0.881 124 V CB 0.777 32.418 31.823 -0.304 0.000 0.983 124 V HN 0.590 nan 8.190 nan 0.000 0.445 125 F N 3.543 123.154 119.950 -0.565 0.000 2.482 125 F HA 0.707 5.234 4.527 -0.001 0.000 0.331 125 F C 0.213 175.807 175.800 -0.343 0.000 1.115 125 F CA -0.457 57.245 58.000 -0.496 0.000 0.955 125 F CB 2.007 40.473 39.000 -0.889 0.000 1.136 125 F HN 0.562 nan 8.300 nan 0.000 0.452 126 Q N 2.706 122.534 119.800 0.047 0.000 2.391 126 Q HA 0.526 4.865 4.340 -0.001 0.000 0.279 126 Q C -1.609 174.484 176.000 0.156 0.000 1.028 126 Q CA -1.098 54.773 55.803 0.113 0.000 0.836 126 Q CB 2.424 31.246 28.738 0.141 0.000 1.414 126 Q HN 0.385 nan 8.270 nan 0.000 0.397 127 I N 2.106 122.784 120.570 0.179 0.000 2.556 127 I HA 0.194 4.364 4.170 -0.001 0.000 0.284 127 I C 0.062 176.251 176.117 0.120 0.000 1.114 127 I CA 0.323 61.720 61.300 0.162 0.000 1.418 127 I CB 0.195 38.295 38.000 0.167 0.000 1.394 127 I HN 0.644 nan 8.210 nan 0.000 0.552 128 K N 6.093 126.552 120.400 0.098 0.000 2.328 128 K HA 0.606 4.925 4.320 -0.001 0.000 0.246 128 K C -0.606 176.033 176.600 0.065 0.000 0.955 128 K CA -0.900 55.426 56.287 0.065 0.000 0.817 128 K CB 2.911 35.435 32.500 0.040 0.000 1.208 128 K HN 0.430 nan 8.250 nan 0.000 0.432 137 G N 1.406 110.260 108.800 0.090 0.000 2.699 137 G HA2 0.075 4.035 3.960 -0.001 0.000 0.686 137 G HA3 0.075 4.035 3.960 -0.001 0.000 0.686 137 G C -0.321 174.652 174.900 0.122 0.000 1.301 137 G CA -0.152 45.006 45.100 0.098 0.000 0.816 137 G HN 0.864 nan 8.290 nan 0.000 0.595 138 I N -2.144 118.504 120.570 0.130 0.000 2.846 138 I HA 0.876 5.046 4.170 -0.001 0.000 0.307 138 I C -0.095 176.144 176.117 0.204 0.000 1.053 138 I CA -1.616 59.785 61.300 0.169 0.000 1.050 138 I CB 1.934 40.032 38.000 0.163 0.000 1.239 138 I HN 0.608 nan 8.210 nan 0.000 0.439 139 L N 3.483 124.875 121.223 0.282 0.000 2.367 139 L HA 0.538 4.877 4.340 -0.001 0.000 0.275 139 L C 0.302 177.423 176.870 0.419 0.000 1.129 139 L CA 0.840 55.895 54.840 0.358 0.000 0.839 139 L CB 0.956 43.263 42.059 0.413 0.000 1.133 139 L HN 0.990 nan 8.230 nan 0.000 0.453 140 T N 0.585 115.316 114.554 0.294 0.000 2.901 140 T HA 0.823 5.173 4.350 -0.001 0.000 0.293 140 T C -0.431 174.294 174.700 0.042 0.000 1.084 140 T CA -0.728 61.427 62.100 0.092 0.000 1.008 140 T CB 1.780 70.633 68.868 -0.024 0.000 1.170 140 T HN 0.540 nan 8.240 nan 0.000 0.509 141 S N -0.601 114.990 115.700 -0.181 0.000 2.671 141 S HA 0.612 5.082 4.470 -0.001 0.000 0.277 141 S C -1.755 172.666 174.600 -0.299 0.000 1.165 141 S CA -0.771 57.228 58.200 -0.336 0.000 0.822 141 S CB 1.733 64.609 63.200 -0.539 0.000 1.150 141 S HN 0.836 nan 8.310 nan 0.000 0.479 142 E N 1.211 121.231 120.200 -0.299 0.000 2.244 142 E HA 0.483 4.832 4.350 -0.001 0.000 0.266 142 E C -2.702 173.781 176.600 -0.195 0.000 0.914 142 E CA -2.388 53.887 56.400 -0.209 0.000 0.794 142 E CB 1.536 31.142 29.700 -0.157 0.000 1.210 142 E HN 0.304 nan 8.360 nan 0.000 0.414 143 P HA 0.002 nan 4.420 nan 0.000 0.268 143 P C -1.068 176.204 177.300 -0.047 0.000 1.205 143 P CA -0.096 62.967 63.100 -0.062 0.000 0.771 143 P CB 0.582 32.271 31.700 -0.017 0.000 0.858 144 V N 4.790 124.705 119.914 0.002 0.000 2.656 144 V HA 0.501 4.620 4.120 -0.001 0.000 0.307 144 V C -2.468 173.657 176.094 0.052 0.000 1.051 144 V CA -2.713 59.597 62.300 0.018 0.000 0.893 144 V CB 1.878 33.718 31.823 0.028 0.000 0.999 144 V HN 0.417 nan 8.190 nan 0.000 0.426 145 P HA 0.386 nan 4.420 nan 0.000 0.267 145 P C -0.908 176.379 177.300 -0.022 0.000 1.205 145 P CA 0.365 63.476 63.100 0.018 0.000 0.765 145 P CB 0.418 32.114 31.700 -0.006 0.000 0.828 146 I N 1.409 121.983 120.570 0.006 0.000 2.656 146 I HA 0.265 4.435 4.170 -0.001 0.000 0.292 146 I C -0.643 175.498 176.117 0.039 0.000 1.144 146 I CA -1.135 60.108 61.300 -0.096 0.000 1.038 146 I CB 2.315 40.112 38.000 -0.338 0.000 1.244 146 I HN 0.128 nan 8.210 nan 0.000 0.420 147 E N 6.465 126.621 120.200 -0.074 0.000 1.996 147 E HA 0.178 4.528 4.350 -0.001 0.000 0.280 147 E C -1.473 175.089 176.600 -0.064 0.000 1.092 147 E CA -0.267 56.105 56.400 -0.047 0.000 0.862 147 E CB 0.369 29.982 29.700 -0.146 0.000 1.066 147 E HN 0.314 nan 8.360 nan 0.000 0.396 148 W N 5.239 126.327 121.300 -0.354 0.000 2.148 148 W HA 0.184 4.843 4.660 -0.001 0.000 0.347 148 W C -1.727 174.432 176.519 -0.601 0.000 1.288 148 W CA -1.806 55.132 57.345 -0.679 0.000 1.252 148 W CB -0.282 28.900 29.460 -0.463 0.000 1.156 148 W HN 0.515 nan 8.180 nan 0.000 0.580 149 P HA -0.055 nan 4.420 nan 0.000 0.269 149 P C 0.437 177.603 177.300 -0.223 0.000 1.209 149 P CA 0.074 62.822 63.100 -0.586 0.000 0.776 149 P CB 0.575 31.429 31.700 -1.410 0.000 0.876 150 Q N 0.648 120.403 119.800 -0.074 0.000 2.378 150 Q HA -0.059 4.281 4.340 -0.001 0.000 0.205 150 Q C 1.116 177.156 176.000 0.066 0.000 0.954 150 Q CA 1.292 57.098 55.803 0.005 0.000 0.901 150 Q CB -0.575 28.171 28.738 0.012 0.000 0.981 150 Q HN 0.203 nan 8.270 nan 0.000 0.483 151 S N 0.037 115.793 115.700 0.093 0.000 2.469 151 S HA -0.073 4.397 4.470 -0.001 0.000 0.238 151 S C 0.334 175.153 174.600 0.366 0.000 0.998 151 S CA 0.656 58.985 58.200 0.215 0.000 0.957 151 S CB -0.130 63.243 63.200 0.289 0.000 0.764 151 S HN 0.475 nan 8.310 nan 0.000 0.514 152 Y N 1.402 121.716 120.300 0.023 0.000 2.485 152 Y HA 0.232 4.781 4.550 -0.001 0.000 0.260 152 Y C 1.305 177.241 175.900 0.060 0.000 1.173 152 Y CA -1.462 56.684 58.100 0.078 0.000 1.252 152 Y CB -0.507 38.026 38.460 0.122 0.000 1.123 152 Y HN 0.095 nan 8.280 nan 0.000 0.524 153 D N -0.269 120.223 120.400 0.153 0.000 2.158 153 D HA -0.187 4.452 4.640 -0.001 0.000 0.197 153 D C 2.172 178.481 176.300 0.014 0.000 0.995 153 D CA 1.973 56.000 54.000 0.046 0.000 0.846 153 D CB -0.111 40.705 40.800 0.027 0.000 0.941 153 D HN 0.339 nan 8.370 nan 0.000 0.456 154 S N -0.176 115.547 115.700 0.037 0.000 2.527 154 S HA -0.046 4.424 4.470 -0.001 0.000 0.222 154 S C 1.747 176.349 174.600 0.004 0.000 0.985 154 S CA 0.135 58.344 58.200 0.015 0.000 0.921 154 S CB -0.440 62.773 63.200 0.022 0.000 0.772 154 S HN 0.522 nan 8.310 nan 0.000 0.529 155 I N -1.584 118.992 120.570 0.010 0.000 4.009 155 I HA 0.418 4.587 4.170 -0.001 0.000 0.331 155 I C 0.008 176.097 176.117 -0.046 0.000 1.462 155 I CA -0.693 60.610 61.300 0.004 0.000 1.117 155 I CB -0.452 37.536 38.000 -0.019 0.000 1.091 155 I HN 0.070 nan 8.210 nan 0.000 0.410 156 N N 3.610 122.206 118.700 -0.172 0.000 2.411 156 N HA 0.242 4.981 4.740 -0.001 0.000 0.259 156 N C -1.356 173.897 175.510 -0.429 0.000 1.103 156 N CA -1.538 51.164 53.050 -0.580 0.000 0.954 156 N CB 1.182 39.365 38.487 -0.506 0.000 1.085 156 N HN -0.004 nan 8.380 nan 0.000 0.485 157 P HA -0.158 nan 4.420 nan 0.000 0.217 157 P C -0.091 177.135 177.300 -0.123 0.000 1.148 157 P CA 1.278 64.295 63.100 -0.139 0.000 0.828 157 P CB 0.240 31.877 31.700 -0.105 0.000 0.783 158 D N -1.093 119.152 120.400 -0.257 0.000 2.363 158 D HA 0.062 4.701 4.640 -0.001 0.000 0.226 158 D C 1.564 177.777 176.300 -0.145 0.000 1.020 158 D CA 0.548 54.441 54.000 -0.180 0.000 0.892 158 D CB -0.132 40.539 40.800 -0.215 0.000 0.900 158 D HN 0.297 nan 8.370 nan 0.000 0.531 159 L N -0.510 120.625 121.223 -0.147 0.000 3.039 159 L HA 0.289 4.628 4.340 -0.001 0.000 0.269 159 L C 0.718 177.551 176.870 -0.062 0.000 1.169 159 L CA -0.034 54.745 54.840 -0.102 0.000 0.986 159 L CB 0.828 42.819 42.059 -0.114 0.000 1.377 159 L HN -0.129 nan 8.230 nan 0.000 0.575 169 K N 0.701 121.121 120.400 0.033 0.000 2.459 169 K HA 0.191 4.511 4.320 -0.001 0.000 0.193 169 K C 2.006 178.666 176.600 0.100 0.000 1.030 169 K CA 0.809 57.131 56.287 0.059 0.000 1.026 169 K CB 0.349 32.851 32.500 0.004 0.000 0.809 169 K HN 0.250 nan 8.250 nan 0.000 0.504 170 K N 1.363 121.804 120.400 0.068 0.000 2.057 170 K HA -0.099 4.220 4.320 -0.001 0.000 0.206 170 K C 1.586 178.229 176.600 0.072 0.000 1.050 170 K CA 1.427 57.751 56.287 0.062 0.000 0.935 170 K CB 0.207 32.729 32.500 0.037 0.000 0.715 170 K HN -0.173 nan 8.250 nan 0.000 0.439 171 K N -0.336 120.108 120.400 0.075 0.000 2.097 171 K HA -0.146 4.173 4.320 -0.001 0.000 0.205 171 K C 2.162 178.818 176.600 0.094 0.000 1.050 171 K CA 1.355 57.681 56.287 0.064 0.000 0.938 171 K CB -0.527 32.003 32.500 0.050 0.000 0.718 171 K HN 0.303 nan 8.250 nan 0.000 0.442 172 Y N 2.267 122.574 120.300 0.013 0.000 2.128 172 Y HA -0.231 4.318 4.550 -0.001 0.000 0.284 172 Y C 2.165 178.104 175.900 0.064 0.000 1.154 172 Y CA 1.716 59.832 58.100 0.027 0.000 1.149 172 Y CB -0.008 38.461 38.460 0.015 0.000 0.976 172 Y HN -0.032 nan 8.280 nan 0.000 0.505 173 R N -0.169 120.409 120.500 0.130 0.000 2.148 173 R HA -0.146 4.193 4.340 -0.001 0.000 0.227 173 R C 2.245 178.550 176.300 0.009 0.000 1.103 173 R CA 1.467 57.599 56.100 0.054 0.000 0.983 173 R CB -0.273 30.089 30.300 0.105 0.000 0.874 173 R HN 0.553 nan 8.270 nan 0.000 0.451 174 Q N 0.082 119.892 119.800 0.017 0.000 2.083 174 Q HA -0.013 4.326 4.340 -0.001 0.000 0.198 174 Q C 1.229 177.242 176.000 0.021 0.000 0.969 174 Q CA 0.980 56.785 55.803 0.004 0.000 0.838 174 Q CB -0.111 28.620 28.738 -0.011 0.000 0.900 174 Q HN 0.294 nan 8.270 nan 0.000 0.436 178 T N -1.145 113.582 114.554 0.288 0.000 2.849 178 T HA 0.210 4.559 4.350 -0.001 0.000 0.284 178 T C 1.212 176.013 174.700 0.169 0.000 1.004 178 T CA -0.621 61.616 62.100 0.229 0.000 1.021 178 T CB 1.163 70.184 68.868 0.256 0.000 1.013 178 T HN 0.038 nan 8.240 nan 0.000 0.527 179 I N 0.306 120.799 120.570 -0.129 0.000 2.423 179 I HA -0.017 4.152 4.170 -0.001 0.000 0.254 179 I C 1.519 177.414 176.117 -0.370 0.000 1.151 179 I CA 1.094 62.157 61.300 -0.395 0.000 1.421 179 I CB -0.756 36.929 38.000 -0.524 0.000 1.079 179 I HN 0.722 nan 8.210 nan 0.000 0.431 180 F N 0.114 119.900 119.950 -0.273 0.000 2.325 180 F HA 0.113 4.640 4.527 -0.001 0.000 0.299 180 F C 2.520 178.227 175.800 -0.156 0.000 1.090 180 F CA 0.914 58.585 58.000 -0.547 0.000 1.392 180 F CB -1.422 36.472 39.000 -1.843 0.000 1.053 180 F HN 0.088 nan 8.300 nan 0.000 0.521 181 G N -0.818 108.084 108.800 0.169 0.000 2.408 181 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.217 181 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.217 181 G C 1.442 176.531 174.900 0.316 0.000 1.150 181 G CA 0.456 45.811 45.100 0.425 0.000 0.776 181 G HN 0.487 nan 8.290 nan 0.000 0.542 182 W N 1.166 122.296 121.300 -0.283 0.000 2.342 182 W HA 0.009 4.669 4.660 -0.001 0.000 0.297 182 W C 1.922 178.296 176.519 -0.241 0.000 1.213 182 W CA 0.960 57.919 57.345 -0.644 0.000 1.251 182 W CB -0.425 28.137 29.460 -1.497 0.000 1.136 182 W HN 0.147 nan 8.180 nan 0.000 0.526 183 F N 1.025 120.867 119.950 -0.181 0.000 2.307 183 F HA -0.167 4.359 4.527 -0.001 0.000 0.301 183 F C 2.515 178.228 175.800 -0.145 0.000 1.076 183 F CA 2.131 59.980 58.000 -0.252 0.000 1.383 183 F CB -0.637 38.298 39.000 -0.108 0.000 1.055 183 F HN 0.008 nan 8.300 nan 0.000 0.526 184 R N -1.159 119.426 120.500 0.141 0.000 2.334 184 R HA 0.002 4.342 4.340 -0.001 0.000 0.216 184 R C 0.343 176.690 176.300 0.077 0.000 0.905 184 R CA -0.371 55.796 56.100 0.111 0.000 1.064 184 R CB -0.797 29.612 30.300 0.181 0.000 1.046 184 R HN 0.237 nan 8.270 nan 0.000 0.508 185 W N 3.023 124.253 121.300 -0.117 0.000 2.257 185 W HA -0.055 4.604 4.660 -0.001 0.000 0.337 185 W C 0.901 177.346 176.519 -0.123 0.000 1.321 185 W CA 1.538 58.846 57.345 -0.061 0.000 1.267 185 W CB 1.041 30.480 29.460 -0.036 0.000 1.187 185 W HN 0.213 nan 8.180 nan 0.000 0.565 186 T N 0.915 114.943 114.554 -0.878 0.000 2.980 186 T HA 0.240 4.589 4.350 -0.001 0.000 0.252 186 T C 1.442 175.372 174.700 -1.284 0.000 0.962 186 T CA 0.566 62.178 62.100 -0.813 0.000 0.932 186 T CB -0.042 68.564 68.868 -0.438 0.000 1.188 186 T HN 1.412 nan 8.240 nan 0.000 0.500 187 G N 1.660 109.324 108.800 -1.894 0.000 2.179 187 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.260 187 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.260 187 G C 0.616 175.272 174.900 -0.407 0.000 0.977 187 G CA 0.498 44.939 45.100 -1.097 0.000 0.641 187 G HN 0.585 nan 8.290 nan 0.000 0.533 188 L N -0.696 120.301 121.223 -0.376 0.000 2.693 188 L HA 0.325 4.665 4.340 -0.001 0.000 0.235 188 L C 0.692 177.486 176.870 -0.126 0.000 1.127 188 L CA 0.182 54.909 54.840 -0.189 0.000 0.914 188 L CB 0.230 42.188 42.059 -0.169 0.000 1.193 188 L HN -0.025 nan 8.230 nan 0.000 0.502 189 K N 1.095 121.412 120.400 -0.138 0.000 2.682 189 K HA 0.379 4.698 4.320 -0.001 0.000 0.189 189 K C -2.588 174.001 176.600 -0.019 0.000 1.062 189 K CA -1.708 54.543 56.287 -0.060 0.000 0.997 189 K CB 0.819 33.292 32.500 -0.045 0.000 1.405 189 K HN -0.153 nan 8.250 nan 0.000 0.588 190 P HA 0.032 nan 4.420 nan 0.000 0.267 190 P C 0.899 178.226 177.300 0.045 0.000 1.205 190 P CA 0.722 63.846 63.100 0.041 0.000 0.765 190 P CB 0.673 32.400 31.700 0.045 0.000 0.828 191 G N 2.483 111.318 108.800 0.058 0.000 2.184 191 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.264 191 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.264 191 G C 0.908 175.848 174.900 0.067 0.000 0.975 191 G CA 0.088 45.216 45.100 0.048 0.000 0.642 191 G HN 0.524 nan 8.290 nan 0.000 0.536 192 K N 0.056 120.507 120.400 0.085 0.000 2.412 192 K HA 0.244 4.563 4.320 -0.001 0.000 0.202 192 K C 0.927 177.621 176.600 0.157 0.000 1.102 192 K CA 0.412 56.767 56.287 0.114 0.000 1.027 192 K CB 0.976 33.527 32.500 0.085 0.000 0.931 192 K HN 0.637 nan 8.250 nan 0.000 0.557 193 E N 0.076 120.380 120.200 0.173 0.000 2.396 193 E HA 0.238 4.587 4.350 -0.001 0.000 0.251 193 E C -0.854 175.964 176.600 0.363 0.000 0.949 193 E CA -1.189 55.374 56.400 0.272 0.000 0.834 193 E CB 0.970 30.825 29.700 0.257 0.000 1.309 193 E HN -0.120 nan 8.360 nan 0.000 0.405 194 F N 2.709 122.877 119.950 0.364 0.000 2.580 194 F HA 0.015 4.541 4.527 -0.001 0.000 0.398 194 F C -2.076 173.899 175.800 0.291 0.000 1.023 194 F CA -1.061 57.132 58.000 0.322 0.000 1.188 194 F CB 0.328 39.562 39.000 0.391 0.000 1.005 194 F HN 0.077 nan 8.300 nan 0.000 0.546 195 P HA 0.025 nan 4.420 nan 0.000 0.271 195 P C -0.863 176.300 177.300 -0.228 0.000 1.216 195 P CA 0.349 63.244 63.100 -0.342 0.000 0.771 195 P CB 0.257 31.732 31.700 -0.374 0.000 0.864 196 H N 1.198 120.317 119.070 0.082 0.000 2.713 196 H HA -0.162 4.393 4.556 -0.001 0.000 0.311 196 H C 1.507 176.901 175.328 0.111 0.000 1.175 196 H CA 0.824 56.955 56.048 0.138 0.000 1.143 196 H CB -1.977 27.879 29.762 0.157 0.000 1.434 196 H HN 0.728 nan 8.280 nan 0.000 0.418 197 G N 0.967 109.732 108.800 -0.057 0.000 2.432 197 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.219 197 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.219 197 G C 1.526 175.943 174.900 -0.805 0.000 1.135 197 G CA 0.930 45.698 45.100 -0.553 0.000 0.767 197 G HN 0.634 nan 8.290 nan 0.000 0.550 198 D N 0.972 120.915 120.400 -0.763 0.000 2.117 198 D HA -0.070 4.569 4.640 -0.001 0.000 0.198 198 D C 2.338 178.590 176.300 -0.080 0.000 0.982 198 D CA 1.297 55.131 54.000 -0.276 0.000 0.828 198 D CB -0.698 40.218 40.800 0.194 0.000 0.967 198 D HN 0.251 nan 8.370 nan 0.000 0.464 199 S N 0.331 116.043 115.700 0.021 0.000 2.382 199 S HA -0.087 4.383 4.470 -0.001 0.000 0.228 199 S C 1.849 176.306 174.600 -0.240 0.000 1.027 199 S CA 0.494 58.713 58.200 0.032 0.000 0.991 199 S CB -0.310 63.040 63.200 0.250 0.000 0.823 199 S HN 0.199 nan 8.310 nan 0.000 0.469 200 L N 1.960 122.934 121.223 -0.415 0.000 2.056 200 L HA 0.069 4.409 4.340 -0.001 0.000 0.207 200 L C 2.325 178.920 176.870 -0.457 0.000 1.078 200 L CA 1.822 56.175 54.840 -0.812 0.000 0.749 200 L CB -1.200 40.290 42.059 -0.947 0.000 0.901 200 L HN 0.224 nan 8.230 nan 0.000 0.433 201 A N -1.216 121.500 122.820 -0.173 0.000 1.865 201 A HA -0.236 4.083 4.320 -0.001 0.000 0.217 201 A C 2.396 179.943 177.584 -0.062 0.000 1.191 201 A CA 2.278 54.243 52.037 -0.120 0.000 0.623 201 A CB -1.150 17.397 19.000 -0.756 0.000 0.826 201 A HN 0.525 nan 8.150 nan 0.000 0.444 202 S N -0.740 114.905 115.700 -0.091 0.000 2.419 202 S HA -0.088 4.382 4.470 -0.001 0.000 0.233 202 S C 1.766 176.285 174.600 -0.133 0.000 1.016 202 S CA 1.194 59.353 58.200 -0.068 0.000 0.974 202 S CB -0.355 62.852 63.200 0.012 0.000 0.786 202 S HN 0.404 nan 8.310 nan 0.000 0.492 203 L N 0.600 121.678 121.223 -0.242 0.000 2.017 203 L HA -0.016 4.324 4.340 -0.001 0.000 0.208 203 L C 1.796 178.452 176.870 -0.356 0.000 1.073 203 L CA 1.728 56.366 54.840 -0.338 0.000 0.745 203 L CB -0.669 41.021 42.059 -0.614 0.000 0.894 203 L HN 0.203 nan 8.230 nan 0.000 0.432 204 F N -0.615 119.166 119.950 -0.280 0.000 2.075 204 F HA -0.217 4.309 4.527 -0.001 0.000 0.297 204 F C 2.897 178.516 175.800 -0.302 0.000 1.113 204 F CA 1.584 59.420 58.000 -0.273 0.000 1.218 204 F CB -1.257 37.598 39.000 -0.242 0.000 0.984 204 F HN 0.270 nan 8.300 nan 0.000 0.472 205 S N -0.794 114.717 115.700 -0.316 0.000 2.428 205 S HA -0.104 4.365 4.470 -0.001 0.000 0.230 205 S C 1.593 176.131 174.600 -0.103 0.000 1.014 205 S CA 1.283 59.159 58.200 -0.540 0.000 0.957 205 S CB -0.400 61.922 63.200 -1.463 0.000 0.784 205 S HN 0.534 nan 8.310 nan 0.000 0.499 206 E N 0.306 120.457 120.200 -0.082 0.000 2.340 206 E HA 0.157 4.507 4.350 -0.001 0.000 0.198 206 E C 1.714 178.301 176.600 -0.023 0.000 0.961 206 E CA 0.469 56.864 56.400 -0.008 0.000 0.905 206 E CB 0.277 30.002 29.700 0.042 0.000 0.884 206 E HN 0.668 nan 8.360 nan 0.000 0.491 207 E N 0.115 120.337 120.200 0.037 0.000 2.629 207 E HA 0.142 4.491 4.350 -0.001 0.000 0.197 207 E C 1.971 178.729 176.600 0.262 0.000 0.955 207 E CA -0.080 56.465 56.400 0.242 0.000 1.191 207 E CB 0.301 30.236 29.700 0.391 0.000 1.175 207 E HN 0.001 nan 8.360 nan 0.000 0.501 208 I N 0.884 121.513 120.570 0.099 0.000 2.163 208 I HA -0.254 3.915 4.170 -0.001 0.000 0.240 208 I C 2.464 178.776 176.117 0.324 0.000 1.081 208 I CA 1.319 62.692 61.300 0.121 0.000 1.353 208 I CB -0.155 37.754 38.000 -0.152 0.000 1.054 208 I HN 0.130 nan 8.210 nan 0.000 0.407 209 Y N 2.007 122.383 120.300 0.127 0.000 2.184 209 Y HA -0.094 4.455 4.550 -0.001 0.000 0.290 209 Y C -0.574 175.386 175.900 0.100 0.000 1.129 209 Y CA 1.393 59.581 58.100 0.147 0.000 1.144 209 Y CB -1.536 36.875 38.460 -0.082 0.000 0.995 209 Y HN 0.068 nan 8.280 nan 0.000 0.513 210 P HA -0.183 nan 4.420 nan 0.000 0.215 210 P C 0.466 177.676 177.300 -0.151 0.000 1.157 210 P CA 1.930 64.891 63.100 -0.231 0.000 0.874 210 P CB -0.136 31.109 31.700 -0.759 0.000 0.790 211 F N -1.683 118.406 119.950 0.230 0.000 2.772 211 F HA 0.172 4.698 4.527 -0.001 0.000 0.302 211 F C 1.774 177.744 175.800 0.284 0.000 1.136 211 F CA -0.960 57.156 58.000 0.192 0.000 1.322 211 F CB -1.628 37.449 39.000 0.128 0.000 0.967 211 F HN 0.081 nan 8.300 nan 0.000 0.513 212 C N -2.197 117.352 119.300 0.414 0.000 2.429 212 C HA -0.114 4.345 4.460 -0.001 0.000 0.277 212 C C 2.376 177.542 174.990 0.294 0.000 1.262 212 C CA 0.709 59.951 59.018 0.372 0.000 1.733 212 C CB -1.428 26.468 27.740 0.260 0.000 2.010 212 C HN 0.320 nan 8.230 nan 0.000 0.483 213 V N 1.828 121.934 119.914 0.320 0.000 2.407 213 V HA -0.214 3.905 4.120 -0.001 0.000 0.248 213 V C 2.881 179.093 176.094 0.196 0.000 1.055 213 V CA 2.242 64.721 62.300 0.298 0.000 1.049 213 V CB -0.785 31.152 31.823 0.191 0.000 0.662 213 V HN 0.600 nan 8.190 nan 0.000 0.455 214 K N -1.002 119.472 120.400 0.122 0.000 2.097 214 K HA -0.169 4.150 4.320 -0.001 0.000 0.206 214 K C 2.110 178.656 176.600 -0.090 0.000 1.049 214 K CA 1.774 58.043 56.287 -0.030 0.000 0.933 214 K CB -0.287 32.122 32.500 -0.152 0.000 0.717 214 K HN 0.525 nan 8.250 nan 0.000 0.442 215 Y N -0.981 119.354 120.300 0.058 0.000 2.220 215 Y HA -0.222 4.327 4.550 -0.001 0.000 0.291 215 Y C 2.302 178.171 175.900 -0.052 0.000 1.129 215 Y CA 1.095 59.198 58.100 0.005 0.000 1.161 215 Y CB -0.219 38.258 38.460 0.028 0.000 0.997 215 Y HN 0.068 nan 8.280 nan 0.000 0.522 216 Y N 0.242 120.504 120.300 -0.063 0.000 2.181 216 Y HA -0.254 4.296 4.550 -0.001 0.000 0.288 216 Y C 2.393 178.254 175.900 -0.066 0.000 1.146 216 Y CA 1.170 59.164 58.100 -0.178 0.000 1.164 216 Y CB -0.513 37.752 38.460 -0.324 0.000 0.982 216 Y HN 0.060 nan 8.280 nan 0.000 0.515 217 A N -0.154 122.700 122.820 0.056 0.000 1.930 217 A HA -0.201 4.118 4.320 -0.001 0.000 0.217 217 A C 2.185 179.717 177.584 -0.087 0.000 1.175 217 A CA 1.717 53.743 52.037 -0.017 0.000 0.627 217 A CB -0.746 18.271 19.000 0.028 0.000 0.815 217 A HN 0.607 nan 8.150 nan 0.000 0.443 218 E N -0.387 119.767 120.200 -0.076 0.000 2.274 218 E HA -0.035 4.314 4.350 -0.001 0.000 0.194 218 E C 1.886 178.431 176.600 -0.091 0.000 0.996 218 E CA 0.679 57.032 56.400 -0.078 0.000 0.840 218 E CB -0.116 29.544 29.700 -0.066 0.000 0.772 218 E HN 0.580 nan 8.360 nan 0.000 0.491 219 A N 0.251 122.987 122.820 -0.140 0.000 2.072 219 A HA -0.066 4.254 4.320 -0.001 0.000 0.216 219 A C 1.923 179.371 177.584 -0.226 0.000 1.156 219 A CA 0.351 52.279 52.037 -0.181 0.000 0.701 219 A CB 0.044 18.903 19.000 -0.235 0.000 0.816 219 A HN 0.115 nan 8.150 nan 0.000 0.458 220 Q N 0.494 120.139 119.800 -0.258 0.000 2.123 220 Q HA -0.050 4.289 4.340 -0.001 0.000 0.199 220 Q C 1.236 177.163 176.000 -0.121 0.000 0.966 220 Q CA 1.184 56.864 55.803 -0.207 0.000 0.845 220 Q CB -0.231 28.394 28.738 -0.189 0.000 0.907 220 Q HN 0.880 nan 8.270 nan 0.000 0.439 221 R N 0.000 120.440 120.500 -0.101 0.000 2.786 221 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 221 R CA 0.000 56.057 56.100 -0.072 0.000 0.921 221 R CB 0.000 30.263 30.300 -0.062 0.000 0.687 221 R HN 0.000 nan 8.270 nan 0.000 0.535