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 1uy8_1_A DATA FIRST_RESID 17 DATA SEQUENCE VETFAFQAEI AQLMSLIINT FYSNKEIFLR ELISNSSDAL DKIRYESLTD DATA SEQUENCE PSKLDSGKEL HINLIPNKQD RTLTIVDTGI GMTKADLINN LGTIAKSGTK DATA SEQUENCE AFMEALQAGA DISMIGQFGV GFYSAYLVAE KVTVITKHND DEQYAWESSA DATA SEQUENCE GGSFTVRTDT GEPMGRGTKV ILHLKEDQTE YLEERRIKEI VKKHSQFIGY DATA SEQUENCE PITLFVEK 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 17 V HA 0.000 nan 4.120 nan 0.000 0.244 17 V C 0.000 176.054 176.094 -0.067 0.000 1.182 17 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 17 V CB 0.000 31.810 31.823 -0.021 0.000 1.184 18 E N 1.974 122.135 120.200 -0.065 0.000 2.216 18 E HA 0.665 5.040 4.350 0.041 0.000 0.279 18 E C -0.525 175.802 176.600 -0.456 0.000 0.997 18 E CA -0.534 55.702 56.400 -0.273 0.000 0.817 18 E CB 2.116 31.676 29.700 -0.233 0.000 1.096 18 E HN 0.646 nan 8.360 nan 0.000 0.393 19 T N 2.997 117.148 114.554 -0.671 0.000 2.823 19 T HA 0.506 4.880 4.350 0.041 0.000 0.279 19 T C -0.844 173.249 174.700 -1.012 0.000 0.998 19 T CA -0.490 61.227 62.100 -0.638 0.000 0.994 19 T CB 0.321 68.958 68.868 -0.384 0.000 0.960 19 T HN 0.209 nan 8.240 nan 0.000 0.448 20 F N 0.948 120.445 119.950 -0.755 0.000 2.577 20 F HA 0.698 5.250 4.527 0.041 0.000 0.318 20 F C 0.344 175.684 175.800 -0.767 0.000 1.065 20 F CA -1.308 56.197 58.000 -0.824 0.000 0.929 20 F CB 1.447 39.643 39.000 -1.340 0.000 1.237 20 F HN 0.604 nan 8.300 nan 0.000 0.468 21 A N 1.895 124.587 122.820 -0.212 0.000 2.309 21 A HA 0.637 4.982 4.320 0.041 0.000 0.298 21 A C -0.835 176.801 177.584 0.087 0.000 1.165 21 A CA -0.402 51.590 52.037 -0.076 0.000 0.821 21 A CB -0.026 18.980 19.000 0.009 0.000 1.102 21 A HN 0.533 nan 8.150 nan 0.000 0.500 22 F N 1.100 121.226 119.950 0.294 0.000 2.545 22 F HA 0.065 4.618 4.527 0.042 0.000 0.348 22 F C 1.576 177.482 175.800 0.176 0.000 1.163 22 F CA 0.784 58.983 58.000 0.331 0.000 1.331 22 F CB 0.515 39.654 39.000 0.231 0.000 1.138 22 F HN 0.573 nan 8.300 nan 0.000 0.602 23 Q N 1.433 121.449 119.800 0.361 0.000 2.369 23 Q HA 0.027 4.391 4.340 0.041 0.000 0.295 23 Q C 1.165 177.252 176.000 0.145 0.000 1.075 23 Q CA 0.330 56.252 55.803 0.197 0.000 0.941 23 Q CB 0.529 29.356 28.738 0.149 0.000 1.260 23 Q HN 0.888 nan 8.270 nan 0.000 0.417 24 A N 3.299 126.172 122.820 0.088 0.000 1.940 24 A HA -0.252 4.092 4.320 0.041 0.000 0.219 24 A C 1.704 179.292 177.584 0.008 0.000 1.176 24 A CA 1.881 53.948 52.037 0.050 0.000 0.631 24 A CB -0.237 18.782 19.000 0.031 0.000 0.814 24 A HN 0.789 nan 8.150 nan 0.000 0.446 25 E N -0.018 120.181 120.200 -0.002 0.000 2.110 25 E HA -0.132 4.243 4.350 0.041 0.000 0.193 25 E C 1.779 178.318 176.600 -0.102 0.000 0.988 25 E CA 1.068 57.443 56.400 -0.042 0.000 0.804 25 E CB -0.218 29.465 29.700 -0.028 0.000 0.745 25 E HN 0.584 nan 8.360 nan 0.000 0.458 26 I N 0.555 121.058 120.570 -0.111 0.000 2.286 26 I HA -0.096 4.099 4.170 0.041 0.000 0.245 26 I C 2.201 178.091 176.117 -0.378 0.000 1.104 26 I CA 1.082 62.202 61.300 -0.300 0.000 1.397 26 I CB -1.432 36.435 38.000 -0.221 0.000 1.072 26 I HN 0.054 nan 8.210 nan 0.000 0.417 27 A N 0.402 123.105 122.820 -0.196 0.000 1.902 27 A HA -0.280 4.065 4.320 0.041 0.000 0.217 27 A C 2.366 179.852 177.584 -0.163 0.000 1.181 27 A CA 1.952 53.883 52.037 -0.177 0.000 0.623 27 A CB -0.790 18.222 19.000 0.020 0.000 0.818 27 A HN 0.517 nan 8.150 nan 0.000 0.443 28 Q N -0.861 118.868 119.800 -0.118 0.000 2.061 28 Q HA -0.201 4.163 4.340 0.041 0.000 0.204 28 Q C 1.988 177.907 176.000 -0.135 0.000 0.984 28 Q CA 1.807 57.547 55.803 -0.105 0.000 0.846 28 Q CB -0.308 28.380 28.738 -0.083 0.000 0.902 28 Q HN 0.547 nan 8.270 nan 0.000 0.421 29 L N 0.401 121.521 121.223 -0.172 0.000 1.990 29 L HA -0.230 4.134 4.340 0.041 0.000 0.213 29 L C 2.206 178.979 176.870 -0.161 0.000 1.072 29 L CA 2.073 56.816 54.840 -0.161 0.000 0.755 29 L CB -0.449 41.476 42.059 -0.224 0.000 0.889 29 L HN 0.374 nan 8.230 nan 0.000 0.432 30 M N -1.371 118.068 119.600 -0.268 0.000 2.117 30 M HA -0.210 4.295 4.480 0.041 0.000 0.262 30 M C 2.257 178.465 176.300 -0.154 0.000 1.065 30 M CA 1.966 57.113 55.300 -0.255 0.000 1.114 30 M CB -0.453 31.869 32.600 -0.463 0.000 1.361 30 M HN 0.263 nan 8.290 nan 0.000 0.408 31 S N 0.779 116.398 115.700 -0.135 0.000 2.382 31 S HA -0.115 4.379 4.470 0.041 0.000 0.228 31 S C 1.750 176.320 174.600 -0.052 0.000 1.027 31 S CA 1.040 59.194 58.200 -0.076 0.000 0.991 31 S CB -0.368 62.794 63.200 -0.063 0.000 0.823 31 S HN 0.300 nan 8.310 nan 0.000 0.469 32 L N 1.867 123.050 121.223 -0.067 0.000 2.012 32 L HA -0.027 4.337 4.340 0.041 0.000 0.210 32 L C 1.919 178.772 176.870 -0.029 0.000 1.073 32 L CA 1.602 56.406 54.840 -0.061 0.000 0.748 32 L CB -0.665 41.331 42.059 -0.105 0.000 0.891 32 L HN 0.273 nan 8.230 nan 0.000 0.431 33 I N -0.951 119.613 120.570 -0.010 0.000 2.226 33 I HA -0.331 3.864 4.170 0.041 0.000 0.245 33 I C 2.329 178.473 176.117 0.046 0.000 1.100 33 I CA 1.496 62.815 61.300 0.031 0.000 1.374 33 I CB -0.212 37.831 38.000 0.072 0.000 1.057 33 I HN 0.229 nan 8.210 nan 0.000 0.413 34 I N 0.486 121.078 120.570 0.037 0.000 2.315 34 I HA -0.244 3.950 4.170 0.041 0.000 0.248 34 I C 1.903 178.051 176.117 0.053 0.000 1.117 34 I CA 1.159 62.491 61.300 0.053 0.000 1.404 34 I CB -0.330 37.694 38.000 0.040 0.000 1.071 34 I HN 0.307 nan 8.210 nan 0.000 0.419 35 N N -0.261 118.462 118.700 0.038 0.000 2.432 35 N HA 0.022 4.787 4.740 0.041 0.000 0.174 35 N C 0.523 176.079 175.510 0.077 0.000 1.037 35 N CA 0.429 53.509 53.050 0.050 0.000 0.892 35 N CB -0.110 38.393 38.487 0.026 0.000 1.049 35 N HN 0.143 nan 8.380 nan 0.000 0.442 36 T N 1.789 116.382 114.554 0.064 0.000 2.928 36 T HA -0.012 4.362 4.350 0.041 0.000 0.305 36 T C -0.028 174.774 174.700 0.170 0.000 1.035 36 T CA -0.170 61.989 62.100 0.098 0.000 1.145 36 T CB 0.104 68.997 68.868 0.042 0.000 0.963 36 T HN 0.027 nan 8.240 nan 0.000 0.545 37 F N 5.047 125.050 119.950 0.088 0.000 2.472 37 F HA 0.415 4.966 4.527 0.041 0.000 0.364 37 F C -0.472 175.443 175.800 0.192 0.000 1.090 37 F CA -0.691 57.373 58.000 0.107 0.000 1.188 37 F CB 0.064 39.103 39.000 0.065 0.000 1.105 37 F HN 0.587 nan 8.300 nan 0.000 0.536 38 Y N 4.817 124.721 120.300 -0.660 0.000 2.264 38 Y HA 0.205 4.775 4.550 0.033 0.000 0.321 38 Y C -0.224 175.411 175.900 -0.442 0.000 1.199 38 Y CA -0.573 57.279 58.100 -0.413 0.000 1.175 38 Y CB 0.932 39.312 38.460 -0.134 0.000 1.213 38 Y HN 0.497 nan 8.280 nan 0.000 0.414 39 S N 3.097 118.244 115.700 -0.922 0.000 2.461 39 S HA -0.074 4.421 4.470 0.041 0.000 0.228 39 S C 0.941 175.251 174.600 -0.483 0.000 1.005 39 S CA 0.588 58.428 58.200 -0.599 0.000 0.942 39 S CB -0.164 62.805 63.200 -0.386 0.000 0.776 39 S HN 0.748 nan 8.310 nan 0.000 0.514 40 N N 1.580 119.782 118.700 -0.831 0.000 3.243 40 N HA 0.074 4.839 4.740 0.041 0.000 0.310 40 N C 0.749 176.218 175.510 -0.068 0.000 1.313 40 N CA -0.077 52.732 53.050 -0.402 0.000 1.204 40 N CB 0.015 38.286 38.487 -0.359 0.000 1.483 40 N HN 0.286 nan 8.380 nan 0.000 0.553 41 K N 0.391 120.806 120.400 0.025 0.000 2.283 41 K HA -0.153 4.191 4.320 0.041 0.000 0.202 41 K C 1.631 178.362 176.600 0.219 0.000 1.048 41 K CA 0.960 57.352 56.287 0.175 0.000 0.948 41 K CB 0.125 32.708 32.500 0.138 0.000 0.742 41 K HN 0.568 nan 8.250 nan 0.000 0.458 42 E N 1.454 121.770 120.200 0.194 0.000 2.396 42 E HA -0.196 4.179 4.350 0.041 0.000 0.200 42 E C 1.598 178.097 176.600 -0.169 0.000 1.023 42 E CA 1.050 57.510 56.400 0.100 0.000 0.857 42 E CB -0.583 29.263 29.700 0.244 0.000 0.775 42 E HN 0.445 nan 8.360 nan 0.000 0.525 43 I N -0.433 120.075 120.570 -0.103 0.000 3.001 43 I HA -0.054 4.140 4.170 0.041 0.000 0.268 43 I C 2.126 178.079 176.117 -0.273 0.000 1.267 43 I CA 0.347 61.479 61.300 -0.279 0.000 1.472 43 I CB -0.975 36.911 38.000 -0.191 0.000 1.089 43 I HN 0.126 nan 8.210 nan 0.000 0.468 44 F N 0.700 120.540 119.950 -0.184 0.000 2.161 44 F HA -0.153 4.401 4.527 0.044 0.000 0.300 44 F C 1.908 177.592 175.800 -0.193 0.000 1.089 44 F CA 1.418 59.296 58.000 -0.203 0.000 1.282 44 F CB -1.112 37.733 39.000 -0.257 0.000 1.010 44 F HN 0.193 nan 8.300 nan 0.000 0.485 45 L N 1.983 122.271 121.223 -1.558 0.000 2.072 45 L HA -0.044 4.320 4.340 0.041 0.000 0.205 45 L C 2.828 179.423 176.870 -0.459 0.000 1.079 45 L CA 2.101 56.277 54.840 -1.107 0.000 0.752 45 L CB -0.874 40.521 42.059 -1.107 0.000 0.906 45 L HN 0.342 nan 8.230 nan 0.000 0.436 46 R N -1.180 119.095 120.500 -0.375 0.000 2.148 46 R HA -0.086 4.279 4.340 0.041 0.000 0.227 46 R C 1.671 177.878 176.300 -0.155 0.000 1.103 46 R CA 1.287 57.268 56.100 -0.198 0.000 0.983 46 R CB -0.710 29.501 30.300 -0.149 0.000 0.874 46 R HN 0.291 nan 8.270 nan 0.000 0.451 47 E N 1.339 121.437 120.200 -0.171 0.000 2.107 47 E HA -0.071 4.304 4.350 0.041 0.000 0.191 47 E C 2.130 178.685 176.600 -0.075 0.000 0.982 47 E CA 0.988 57.325 56.400 -0.105 0.000 0.809 47 E CB -0.136 29.510 29.700 -0.091 0.000 0.756 47 E HN 0.437 nan 8.360 nan 0.000 0.459 48 L N 0.305 121.478 121.223 -0.083 0.000 2.072 48 L HA -0.071 4.294 4.340 0.041 0.000 0.205 48 L C 2.527 179.363 176.870 -0.056 0.000 1.079 48 L CA 0.750 55.565 54.840 -0.043 0.000 0.752 48 L CB -0.369 41.676 42.059 -0.023 0.000 0.906 48 L HN 0.060 nan 8.230 nan 0.000 0.436 49 I N -0.803 119.720 120.570 -0.079 0.000 2.226 49 I HA -0.295 3.900 4.170 0.041 0.000 0.245 49 I C 2.866 178.962 176.117 -0.035 0.000 1.100 49 I CA 1.264 62.529 61.300 -0.058 0.000 1.374 49 I CB -0.289 37.676 38.000 -0.059 0.000 1.057 49 I HN 0.224 nan 8.210 nan 0.000 0.413 50 S N 1.233 116.910 115.700 -0.037 0.000 2.359 50 S HA -0.220 4.274 4.470 0.041 0.000 0.224 50 S C 1.897 176.481 174.600 -0.026 0.000 1.035 50 S CA 1.929 60.116 58.200 -0.021 0.000 1.018 50 S CB -0.319 62.863 63.200 -0.031 0.000 0.876 50 S HN 0.407 nan 8.310 nan 0.000 0.448 51 N N 1.260 119.936 118.700 -0.040 0.000 2.104 51 N HA -0.026 4.739 4.740 0.041 0.000 0.190 51 N C 1.977 177.447 175.510 -0.066 0.000 1.024 51 N CA 1.503 54.522 53.050 -0.052 0.000 0.853 51 N CB -0.908 37.549 38.487 -0.050 0.000 1.008 51 N HN 0.374 nan 8.380 nan 0.000 0.424 52 S N 0.069 115.727 115.700 -0.070 0.000 2.368 52 S HA -0.129 4.366 4.470 0.041 0.000 0.225 52 S C 2.093 176.622 174.600 -0.118 0.000 1.030 52 S CA 1.274 59.413 58.200 -0.101 0.000 0.999 52 S CB -0.414 62.725 63.200 -0.101 0.000 0.844 52 S HN 0.456 nan 8.310 nan 0.000 0.459 53 S N 1.556 117.225 115.700 -0.052 0.000 2.368 53 S HA -0.184 4.310 4.470 0.041 0.000 0.225 53 S C 1.453 176.064 174.600 0.017 0.000 1.030 53 S CA 1.586 59.797 58.200 0.019 0.000 0.999 53 S CB -0.597 62.687 63.200 0.140 0.000 0.844 53 S HN 0.390 nan 8.310 nan 0.000 0.459 54 D N 1.553 121.951 120.400 -0.004 0.000 2.123 54 D HA -0.019 4.646 4.640 0.041 0.000 0.196 54 D C 2.248 178.526 176.300 -0.036 0.000 0.992 54 D CA 1.410 55.404 54.000 -0.011 0.000 0.833 54 D CB -0.748 40.036 40.800 -0.028 0.000 0.954 54 D HN 0.530 nan 8.370 nan 0.000 0.455 55 A N 0.337 123.113 122.820 -0.072 0.000 1.930 55 A HA -0.086 4.259 4.320 0.041 0.000 0.217 55 A C 2.359 179.874 177.584 -0.114 0.000 1.175 55 A CA 0.824 52.810 52.037 -0.085 0.000 0.627 55 A CB -0.668 18.270 19.000 -0.103 0.000 0.815 55 A HN 0.193 nan 8.150 nan 0.000 0.443 56 L N -0.597 120.500 121.223 -0.209 0.000 2.072 56 L HA -0.154 4.211 4.340 0.041 0.000 0.205 56 L C 2.089 178.889 176.870 -0.116 0.000 1.079 56 L CA 1.256 55.893 54.840 -0.338 0.000 0.752 56 L CB -0.572 40.926 42.059 -0.935 0.000 0.906 56 L HN 0.262 nan 8.230 nan 0.000 0.436 57 D N 0.176 120.592 120.400 0.026 0.000 2.133 57 D HA -0.244 4.420 4.640 0.041 0.000 0.195 57 D C 2.075 178.443 176.300 0.113 0.000 0.997 57 D CA 1.347 55.441 54.000 0.158 0.000 0.840 57 D CB -0.035 40.843 40.800 0.130 0.000 0.947 57 D HN 0.216 nan 8.370 nan 0.000 0.452 58 K N 0.088 120.520 120.400 0.052 0.000 2.026 58 K HA -0.130 4.215 4.320 0.041 0.000 0.208 58 K C 2.137 178.794 176.600 0.094 0.000 1.048 58 K CA 0.762 57.091 56.287 0.069 0.000 0.929 58 K CB -0.265 32.249 32.500 0.024 0.000 0.713 58 K HN -0.001 nan 8.250 nan 0.000 0.439 59 I N 1.351 121.938 120.570 0.028 0.000 2.315 59 I HA -0.195 4.000 4.170 0.041 0.000 0.248 59 I C 2.357 178.499 176.117 0.043 0.000 1.117 59 I CA 1.234 62.539 61.300 0.009 0.000 1.404 59 I CB -0.249 37.721 38.000 -0.049 0.000 1.071 59 I HN 0.168 nan 8.210 nan 0.000 0.419 60 R N -0.774 119.771 120.500 0.075 0.000 2.083 60 R HA -0.282 4.082 4.340 0.041 0.000 0.237 60 R C 2.505 178.871 176.300 0.108 0.000 1.137 60 R CA 2.261 58.422 56.100 0.102 0.000 0.951 60 R CB -0.760 29.642 30.300 0.171 0.000 0.851 60 R HN 0.484 nan 8.270 nan 0.000 0.434 61 Y N 1.547 121.865 120.300 0.030 0.000 2.097 61 Y HA -0.207 4.368 4.550 0.042 0.000 0.282 61 Y C 1.920 177.827 175.900 0.012 0.000 1.152 61 Y CA 2.123 60.236 58.100 0.021 0.000 1.136 61 Y CB -0.150 38.322 38.460 0.020 0.000 0.975 61 Y HN 0.191 nan 8.280 nan 0.000 0.498 62 E N -0.430 119.822 120.200 0.086 0.000 2.160 62 E HA -0.216 4.159 4.350 0.041 0.000 0.195 62 E C 2.292 178.833 176.600 -0.099 0.000 0.991 62 E CA 1.472 57.857 56.400 -0.025 0.000 0.810 62 E CB -0.245 29.491 29.700 0.060 0.000 0.742 62 E HN 0.626 nan 8.360 nan 0.000 0.466 63 S N 0.690 116.349 115.700 -0.069 0.000 2.428 63 S HA -0.057 4.437 4.470 0.041 0.000 0.230 63 S C 2.036 176.581 174.600 -0.091 0.000 1.014 63 S CA 0.351 58.514 58.200 -0.062 0.000 0.957 63 S CB -0.358 62.825 63.200 -0.030 0.000 0.784 63 S HN 0.189 nan 8.310 nan 0.000 0.499 64 L N 1.841 122.978 121.223 -0.143 0.000 2.187 64 L HA -0.083 4.281 4.340 0.041 0.000 0.213 64 L C 2.730 179.512 176.870 -0.148 0.000 1.100 64 L CA 1.677 56.427 54.840 -0.150 0.000 0.765 64 L CB -0.964 40.972 42.059 -0.205 0.000 0.904 64 L HN 0.666 nan 8.230 nan 0.000 0.437 65 T N -6.029 108.419 114.554 -0.176 0.000 3.023 65 T HA 0.075 4.449 4.350 0.041 0.000 0.253 65 T C 0.239 174.892 174.700 -0.078 0.000 1.038 65 T CA -0.252 61.773 62.100 -0.124 0.000 0.962 65 T CB 0.334 69.116 68.868 -0.142 0.000 1.018 65 T HN 0.040 nan 8.240 nan 0.000 0.521 66 D N 1.188 121.545 120.400 -0.072 0.000 2.381 66 D HA 0.349 5.013 4.640 0.041 0.000 0.245 66 D C -2.488 173.788 176.300 -0.040 0.000 1.297 66 D CA -2.099 51.875 54.000 -0.044 0.000 0.931 66 D CB 1.832 42.613 40.800 -0.031 0.000 1.334 66 D HN -0.142 nan 8.370 nan 0.000 0.535 67 P HA -0.135 nan 4.420 nan 0.000 0.221 67 P C 1.357 178.644 177.300 -0.022 0.000 1.145 67 P CA 1.002 64.085 63.100 -0.028 0.000 0.795 67 P CB 0.214 31.900 31.700 -0.023 0.000 0.775 68 S N -0.888 114.801 115.700 -0.020 0.000 2.507 68 S HA -0.079 4.416 4.470 0.041 0.000 0.235 68 S C 1.700 176.289 174.600 -0.020 0.000 0.988 68 S CA 0.735 58.926 58.200 -0.016 0.000 0.944 68 S CB -0.796 62.397 63.200 -0.011 0.000 0.762 68 S HN 0.140 nan 8.310 nan 0.000 0.526 69 K N 0.534 120.919 120.400 -0.026 0.000 2.442 69 K HA 0.203 4.548 4.320 0.041 0.000 0.198 69 K C 1.228 177.805 176.600 -0.038 0.000 1.042 69 K CA 0.685 56.950 56.287 -0.036 0.000 0.958 69 K CB -0.222 32.254 32.500 -0.041 0.000 0.766 69 K HN 0.452 nan 8.250 nan 0.000 0.474 70 L N 0.382 121.590 121.223 -0.026 0.000 2.607 70 L HA -0.002 4.363 4.340 0.041 0.000 0.228 70 L C 0.760 177.622 176.870 -0.013 0.000 1.123 70 L CA -0.054 54.775 54.840 -0.018 0.000 0.890 70 L CB 0.032 42.086 42.059 -0.009 0.000 1.103 70 L HN 0.041 nan 8.230 nan 0.000 0.468 71 D N 0.411 120.803 120.400 -0.014 0.000 2.228 71 D HA -0.167 4.497 4.640 0.041 0.000 0.203 71 D C 2.051 178.345 176.300 -0.009 0.000 0.988 71 D CA 1.637 55.631 54.000 -0.010 0.000 0.864 71 D CB 0.048 40.842 40.800 -0.010 0.000 0.928 71 D HN 0.332 nan 8.370 nan 0.000 0.469 72 S N -0.893 114.798 115.700 -0.015 0.000 2.631 72 S HA 0.403 4.897 4.470 0.041 0.000 0.217 72 S C 0.950 175.547 174.600 -0.006 0.000 0.958 72 S CA 0.081 58.273 58.200 -0.014 0.000 0.920 72 S CB 0.531 63.716 63.200 -0.026 0.000 0.776 72 S HN 0.291 nan 8.310 nan 0.000 0.517 73 G N 0.995 109.794 108.800 -0.001 0.000 2.380 73 G HA2 0.102 4.087 3.960 0.041 0.000 0.250 73 G HA3 0.102 4.087 3.960 0.041 0.000 0.250 73 G C -0.097 174.811 174.900 0.013 0.000 1.578 73 G CA -0.815 44.293 45.100 0.012 0.000 0.974 73 G HN 0.012 nan 8.290 nan 0.000 0.680 74 K N 0.498 120.907 120.400 0.014 0.000 2.262 74 K HA 0.062 4.406 4.320 0.041 0.000 0.200 74 K C 0.939 177.558 176.600 0.031 0.000 1.049 74 K CA 0.179 56.476 56.287 0.016 0.000 0.979 74 K CB 0.478 32.983 32.500 0.008 0.000 0.773 74 K HN 0.634 nan 8.250 nan 0.000 0.474 75 E N 1.681 121.900 120.200 0.032 0.000 2.344 75 E HA 0.079 4.454 4.350 0.041 0.000 0.270 75 E C -0.843 175.847 176.600 0.151 0.000 1.021 75 E CA 0.042 56.462 56.400 0.033 0.000 0.887 75 E CB 0.479 30.125 29.700 -0.090 0.000 0.997 75 E HN 0.077 nan 8.360 nan 0.000 0.429 76 L N 7.234 128.562 121.223 0.176 0.000 2.324 76 L HA 0.373 4.737 4.340 0.041 0.000 0.274 76 L C -0.224 176.811 176.870 0.275 0.000 1.012 76 L CA -0.639 54.302 54.840 0.168 0.000 0.859 76 L CB 0.509 42.657 42.059 0.149 0.000 1.224 76 L HN 0.576 nan 8.230 nan 0.000 0.429 77 H N 2.982 122.037 119.070 -0.026 0.000 2.918 77 H HA 0.599 5.179 4.556 0.041 0.000 0.303 77 H C -1.647 173.673 175.328 -0.013 0.000 1.380 77 H CA -1.081 54.989 56.048 0.038 0.000 1.134 77 H CB 1.913 31.721 29.762 0.077 0.000 1.842 77 H HN 0.324 nan 8.280 nan 0.000 0.533 78 I N 1.220 121.747 120.570 -0.071 0.000 2.533 78 I HA 0.299 4.493 4.170 0.041 0.000 0.290 78 I C -0.737 175.335 176.117 -0.076 0.000 1.056 78 I CA -0.454 60.760 61.300 -0.142 0.000 1.057 78 I CB 1.988 39.961 38.000 -0.046 0.000 1.240 78 I HN 0.452 nan 8.210 nan 0.000 0.423 79 N N 6.669 125.277 118.700 -0.153 0.000 2.321 79 N HA 0.644 5.409 4.740 0.041 0.000 0.299 79 N C -1.397 173.989 175.510 -0.206 0.000 1.048 79 N CA -0.739 52.234 53.050 -0.129 0.000 0.836 79 N CB 2.163 40.480 38.487 -0.283 0.000 1.269 79 N HN 0.324 nan 8.380 nan 0.000 0.486 80 L N 3.525 124.659 121.223 -0.149 0.000 2.298 80 L HA 0.565 4.929 4.340 0.041 0.000 0.284 80 L C -0.738 176.017 176.870 -0.193 0.000 1.013 80 L CA -0.546 54.216 54.840 -0.131 0.000 0.824 80 L CB 1.116 43.160 42.059 -0.024 0.000 1.221 80 L HN 0.441 nan 8.230 nan 0.000 0.418 81 I N 5.258 125.679 120.570 -0.248 0.000 2.466 81 I HA 0.341 4.536 4.170 0.041 0.000 0.279 81 I C -2.369 173.700 176.117 -0.080 0.000 1.033 81 I CA -1.791 59.357 61.300 -0.252 0.000 1.123 81 I CB 1.965 39.699 38.000 -0.443 0.000 1.237 81 I HN 0.315 nan 8.210 nan 0.000 0.460 82 P HA 0.209 nan 4.420 nan 0.000 0.288 82 P C -1.052 176.266 177.300 0.029 0.000 1.267 82 P CA -0.488 62.628 63.100 0.026 0.000 0.815 82 P CB 1.372 33.107 31.700 0.058 0.000 0.989 83 N N 2.654 121.364 118.700 0.016 0.000 2.577 83 N HA 0.107 4.871 4.740 0.041 0.000 0.275 83 N C 0.568 176.091 175.510 0.022 0.000 1.091 83 N CA -0.316 52.746 53.050 0.021 0.000 0.843 83 N CB 1.084 39.577 38.487 0.010 0.000 1.295 83 N HN 0.172 nan 8.380 nan 0.000 0.530 84 K N 1.497 121.914 120.400 0.028 0.000 2.097 84 K HA -0.140 4.205 4.320 0.041 0.000 0.205 84 K C 1.504 178.120 176.600 0.026 0.000 1.050 84 K CA 1.444 57.747 56.287 0.026 0.000 0.938 84 K CB 0.289 32.804 32.500 0.025 0.000 0.718 84 K HN 0.627 nan 8.250 nan 0.000 0.442 85 Q N 0.705 120.521 119.800 0.028 0.000 2.084 85 Q HA -0.170 4.194 4.340 0.041 0.000 0.202 85 Q C 1.018 177.038 176.000 0.034 0.000 0.978 85 Q CA 1.397 57.218 55.803 0.029 0.000 0.844 85 Q CB -0.154 28.602 28.738 0.029 0.000 0.898 85 Q HN 0.236 nan 8.270 nan 0.000 0.426 86 D N 0.089 120.510 120.400 0.034 0.000 2.348 86 D HA 0.032 4.696 4.640 0.041 0.000 0.211 86 D C 0.060 176.390 176.300 0.050 0.000 0.998 86 D CA 0.099 54.127 54.000 0.046 0.000 0.873 86 D CB 0.055 40.876 40.800 0.036 0.000 0.925 86 D HN 0.133 nan 8.370 nan 0.000 0.524 87 R N 0.777 121.296 120.500 0.033 0.000 3.333 87 R HA -0.162 4.203 4.340 0.041 0.000 0.256 87 R C -0.914 175.386 176.300 -0.001 0.000 1.010 87 R CA 0.910 57.027 56.100 0.028 0.000 0.680 87 R CB -2.119 28.207 30.300 0.043 0.000 1.102 87 R HN 0.329 nan 8.270 nan 0.000 0.440 88 T N -2.011 112.521 114.554 -0.037 0.000 2.907 88 T HA 0.650 5.025 4.350 0.041 0.000 0.292 88 T C -0.523 174.134 174.700 -0.072 0.000 1.043 88 T CA -1.140 60.891 62.100 -0.115 0.000 1.003 88 T CB 2.339 71.079 68.868 -0.214 0.000 1.084 88 T HN 0.153 nan 8.240 nan 0.000 0.483 89 L N 1.678 122.851 121.223 -0.083 0.000 2.349 89 L HA 0.691 5.055 4.340 0.041 0.000 0.278 89 L C -0.621 176.205 176.870 -0.073 0.000 0.996 89 L CA -0.065 54.754 54.840 -0.035 0.000 0.825 89 L CB 1.900 43.986 42.059 0.046 0.000 1.243 89 L HN 0.937 nan 8.230 nan 0.000 0.412 90 T N 6.247 120.749 114.554 -0.088 0.000 2.779 90 T HA 0.604 4.979 4.350 0.041 0.000 0.280 90 T C -0.421 174.214 174.700 -0.108 0.000 0.987 90 T CA -0.061 61.975 62.100 -0.106 0.000 0.966 90 T CB 0.833 69.622 68.868 -0.132 0.000 0.933 90 T HN 0.328 nan 8.240 nan 0.000 0.442 91 I N 3.876 124.398 120.570 -0.081 0.000 2.307 91 I HA 0.349 4.543 4.170 0.041 0.000 0.289 91 I C -0.183 175.867 176.117 -0.111 0.000 1.021 91 I CA -0.427 60.820 61.300 -0.089 0.000 1.224 91 I CB 1.240 39.209 38.000 -0.051 0.000 1.376 91 I HN 0.313 nan 8.210 nan 0.000 0.470 92 V N 5.888 125.708 119.914 -0.157 0.000 2.483 92 V HA 0.612 4.757 4.120 0.041 0.000 0.295 92 V C -0.570 175.403 176.094 -0.203 0.000 1.035 92 V CA -0.568 61.630 62.300 -0.170 0.000 0.896 92 V CB 1.867 33.564 31.823 -0.209 0.000 0.986 92 V HN 0.872 nan 8.190 nan 0.000 0.447 93 D N 0.888 121.173 120.400 -0.191 0.000 2.581 93 D HA 0.466 5.130 4.640 0.041 0.000 0.232 93 D C 0.036 176.212 176.300 -0.206 0.000 1.143 93 D CA -0.474 53.387 54.000 -0.231 0.000 0.881 93 D CB 1.887 42.571 40.800 -0.193 0.000 1.500 93 D HN 0.491 nan 8.370 nan 0.000 0.458 94 T N -1.433 112.992 114.554 -0.214 0.000 3.240 94 T HA 0.525 4.899 4.350 0.041 0.000 0.248 94 T C 0.921 175.550 174.700 -0.119 0.000 0.929 94 T CA -0.509 61.522 62.100 -0.116 0.000 0.939 94 T CB -0.302 68.554 68.868 -0.019 0.000 1.114 94 T HN 0.541 nan 8.240 nan 0.000 0.558 95 G N 1.024 109.735 108.800 -0.148 0.000 2.489 95 G HA2 0.423 4.408 3.960 0.041 0.000 0.271 95 G HA3 0.423 4.408 3.960 0.041 0.000 0.271 95 G C 0.809 175.642 174.900 -0.110 0.000 1.427 95 G CA -0.688 44.324 45.100 -0.146 0.000 1.057 95 G HN 0.400 nan 8.290 nan 0.000 0.532 96 I N -0.126 120.387 120.570 -0.096 0.000 2.614 96 I HA 0.195 4.390 4.170 0.041 0.000 0.258 96 I C 1.392 177.451 176.117 -0.096 0.000 1.189 96 I CA 1.793 63.027 61.300 -0.110 0.000 1.462 96 I CB -0.518 37.453 38.000 -0.049 0.000 1.092 96 I HN 1.027 nan 8.210 nan 0.000 0.442 97 G N 0.477 109.259 108.800 -0.030 0.000 2.796 97 G HA2 -0.239 3.746 3.960 0.041 0.000 0.571 97 G HA3 -0.239 3.746 3.960 0.041 0.000 0.571 97 G C -0.489 174.487 174.900 0.127 0.000 1.370 97 G CA -0.185 44.934 45.100 0.032 0.000 0.856 97 G HN 0.226 nan 8.290 nan 0.000 0.538 98 M N 0.849 120.508 119.600 0.098 0.000 2.464 98 M HA 0.531 5.035 4.480 0.041 0.000 0.308 98 M C 0.817 177.138 176.300 0.035 0.000 1.127 98 M CA -0.394 54.919 55.300 0.021 0.000 0.913 98 M CB 2.593 35.132 32.600 -0.101 0.000 1.689 98 M HN 1.071 nan 8.290 nan 0.000 0.445 99 T N -1.932 112.556 114.554 -0.110 0.000 2.824 99 T HA 0.313 4.688 4.350 0.041 0.000 0.277 99 T C 0.882 175.484 174.700 -0.163 0.000 0.975 99 T CA -0.696 61.345 62.100 -0.098 0.000 0.966 99 T CB 1.296 70.024 68.868 -0.233 0.000 1.054 99 T HN 0.791 nan 8.240 nan 0.000 0.533 100 K N 0.113 120.345 120.400 -0.279 0.000 2.097 100 K HA -0.079 4.265 4.320 0.041 0.000 0.206 100 K C 2.439 178.854 176.600 -0.309 0.000 1.049 100 K CA 1.207 57.149 56.287 -0.575 0.000 0.933 100 K CB -0.799 31.275 32.500 -0.709 0.000 0.717 100 K HN 0.720 nan 8.250 nan 0.000 0.442 101 A N 1.511 124.208 122.820 -0.205 0.000 1.902 101 A HA -0.198 4.146 4.320 0.041 0.000 0.217 101 A C 1.656 179.148 177.584 -0.154 0.000 1.181 101 A CA 1.914 53.858 52.037 -0.154 0.000 0.623 101 A CB -0.532 18.401 19.000 -0.113 0.000 0.818 101 A HN 0.344 nan 8.150 nan 0.000 0.443 102 D N 0.174 120.473 120.400 -0.169 0.000 2.106 102 D HA -0.164 4.500 4.640 0.041 0.000 0.191 102 D C 1.955 178.138 176.300 -0.196 0.000 0.997 102 D CA 1.407 55.305 54.000 -0.170 0.000 0.834 102 D CB -0.381 40.312 40.800 -0.179 0.000 0.956 102 D HN 0.458 nan 8.370 nan 0.000 0.448 103 L N 0.088 121.181 121.223 -0.216 0.000 2.056 103 L HA -0.102 4.262 4.340 0.041 0.000 0.207 103 L C 2.514 179.288 176.870 -0.160 0.000 1.078 103 L CA 0.723 55.437 54.840 -0.210 0.000 0.749 103 L CB -0.175 41.820 42.059 -0.107 0.000 0.901 103 L HN 0.015 nan 8.230 nan 0.000 0.433 104 I N -1.271 119.183 120.570 -0.194 0.000 2.585 104 I HA -0.147 4.048 4.170 0.041 0.000 0.254 104 I C 2.153 178.207 176.117 -0.105 0.000 1.129 104 I CA 0.936 62.083 61.300 -0.255 0.000 1.455 104 I CB -0.008 37.696 38.000 -0.493 0.000 1.111 104 I HN 0.303 nan 8.210 nan 0.000 0.433 105 N N -0.535 118.107 118.700 -0.097 0.000 2.663 105 N HA 0.032 4.797 4.740 0.041 0.000 0.250 105 N C 1.325 176.815 175.510 -0.032 0.000 1.043 105 N CA 0.190 53.217 53.050 -0.039 0.000 0.929 105 N CB 0.334 38.798 38.487 -0.038 0.000 1.665 105 N HN 0.096 nan 8.380 nan 0.000 0.484 106 N N 1.706 120.368 118.700 -0.063 0.000 2.216 106 N HA 0.037 4.802 4.740 0.041 0.000 0.183 106 N C 1.935 177.416 175.510 -0.048 0.000 1.017 106 N CA 0.504 53.522 53.050 -0.052 0.000 0.861 106 N CB -0.192 38.255 38.487 -0.066 0.000 0.986 106 N HN 0.260 nan 8.380 nan 0.000 0.428 107 L N 0.249 121.424 121.223 -0.080 0.000 2.083 107 L HA -0.044 4.321 4.340 0.041 0.000 0.209 107 L C 2.417 179.290 176.870 0.005 0.000 1.083 107 L CA 1.327 56.122 54.840 -0.075 0.000 0.752 107 L CB -0.844 41.110 42.059 -0.175 0.000 0.899 107 L HN 0.196 nan 8.230 nan 0.000 0.433 108 G N -0.886 107.932 108.800 0.031 0.000 2.408 108 G HA2 -0.211 3.774 3.960 0.041 0.000 0.217 108 G HA3 -0.211 3.774 3.960 0.041 0.000 0.217 108 G C 1.592 176.533 174.900 0.069 0.000 1.150 108 G CA 1.166 46.325 45.100 0.098 0.000 0.776 108 G HN 0.248 nan 8.290 nan 0.000 0.542 109 T N 1.777 116.356 114.554 0.042 0.000 2.674 109 T HA -0.099 4.275 4.350 0.041 0.000 0.265 109 T C 2.382 177.099 174.700 0.029 0.000 1.039 109 T CA 1.036 63.156 62.100 0.032 0.000 1.150 109 T CB -0.119 68.759 68.868 0.017 0.000 0.864 109 T HN 0.088 nan 8.240 nan 0.000 0.427 110 I N 1.831 122.413 120.570 0.020 0.000 2.208 110 I HA -0.128 4.066 4.170 0.041 0.000 0.245 110 I C 2.897 179.040 176.117 0.042 0.000 1.097 110 I CA 1.204 62.517 61.300 0.021 0.000 1.363 110 I CB -1.706 36.296 38.000 0.003 0.000 1.051 110 I HN 0.187 nan 8.210 nan 0.000 0.413 111 A N 0.464 123.320 122.820 0.061 0.000 2.070 111 A HA -0.178 4.167 4.320 0.041 0.000 0.220 111 A C 2.313 179.926 177.584 0.050 0.000 1.159 111 A CA 1.064 53.151 52.037 0.084 0.000 0.656 111 A CB -0.448 18.638 19.000 0.143 0.000 0.800 111 A HN 0.322 nan 8.150 nan 0.000 0.453 112 K N 0.453 120.877 120.400 0.041 0.000 2.020 112 K HA -0.178 4.166 4.320 0.041 0.000 0.212 112 K C 2.431 179.052 176.600 0.034 0.000 1.050 112 K CA 1.933 58.237 56.287 0.029 0.000 0.929 112 K CB -0.353 32.166 32.500 0.032 0.000 0.714 112 K HN 0.695 nan 8.250 nan 0.000 0.443 113 S N 0.007 115.734 115.700 0.045 0.000 2.383 113 S HA -0.092 4.402 4.470 0.041 0.000 0.227 113 S C 2.260 176.915 174.600 0.091 0.000 1.026 113 S CA 1.156 59.391 58.200 0.057 0.000 0.981 113 S CB -0.803 62.430 63.200 0.054 0.000 0.818 113 S HN 0.420 nan 8.310 nan 0.000 0.472 114 G N 1.573 110.439 108.800 0.110 0.000 2.422 114 G HA2 -0.131 3.854 3.960 0.041 0.000 0.218 114 G HA3 -0.131 3.854 3.960 0.041 0.000 0.218 114 G C 1.450 176.445 174.900 0.159 0.000 1.146 114 G CA 1.368 46.576 45.100 0.181 0.000 0.769 114 G HN 0.523 nan 8.290 nan 0.000 0.547 115 T N 0.344 114.949 114.554 0.085 0.000 2.684 115 T HA -0.126 4.248 4.350 0.041 0.000 0.267 115 T C 2.214 176.924 174.700 0.017 0.000 1.036 115 T CA 1.626 63.756 62.100 0.049 0.000 1.148 115 T CB -0.141 68.714 68.868 -0.022 0.000 0.863 115 T HN 0.383 nan 8.240 nan 0.000 0.436 116 K N 0.872 121.280 120.400 0.014 0.000 2.001 116 K HA -0.024 4.321 4.320 0.041 0.000 0.208 116 K C 2.609 179.194 176.600 -0.025 0.000 1.048 116 K CA 1.167 57.446 56.287 -0.013 0.000 0.932 116 K CB -0.389 32.115 32.500 0.008 0.000 0.715 116 K HN 0.252 nan 8.250 nan 0.000 0.437 117 A N 1.187 124.033 122.820 0.044 0.000 1.884 117 A HA -0.239 4.106 4.320 0.041 0.000 0.219 117 A C 2.052 179.531 177.584 -0.175 0.000 1.197 117 A CA 1.871 53.966 52.037 0.097 0.000 0.637 117 A CB -1.033 18.177 19.000 0.349 0.000 0.827 117 A HN 0.554 nan 8.150 nan 0.000 0.450 118 F N 0.129 119.694 119.950 -0.641 0.000 2.102 118 F HA -0.140 4.408 4.527 0.036 0.000 0.298 118 F C 2.338 177.779 175.800 -0.598 0.000 1.105 118 F CA 1.895 59.161 58.000 -1.224 0.000 1.239 118 F CB -0.519 37.949 39.000 -0.886 0.000 0.991 118 F HN 0.171 nan 8.300 nan 0.000 0.474 119 M N -0.152 119.164 119.600 -0.473 0.000 2.149 119 M HA -0.221 4.284 4.480 0.041 0.000 0.261 119 M C 2.081 178.184 176.300 -0.328 0.000 1.064 119 M CA 1.843 56.875 55.300 -0.448 0.000 1.102 119 M CB -0.534 31.910 32.600 -0.259 0.000 1.369 119 M HN 0.221 nan 8.290 nan 0.000 0.408 120 E N 0.325 120.391 120.200 -0.225 0.000 2.028 120 E HA -0.148 4.226 4.350 0.041 0.000 0.191 120 E C 2.088 178.609 176.600 -0.132 0.000 0.988 120 E CA 1.273 57.592 56.400 -0.134 0.000 0.799 120 E CB -0.170 29.497 29.700 -0.055 0.000 0.755 120 E HN 0.496 nan 8.360 nan 0.000 0.447 121 A N 1.175 123.909 122.820 -0.145 0.000 1.948 121 A HA -0.213 4.131 4.320 0.041 0.000 0.220 121 A C 2.177 179.682 177.584 -0.132 0.000 1.177 121 A CA 1.272 53.274 52.037 -0.059 0.000 0.636 121 A CB -0.818 18.217 19.000 0.059 0.000 0.815 121 A HN 0.178 nan 8.150 nan 0.000 0.449 122 L N -1.057 119.982 121.223 -0.307 0.000 2.187 122 L HA -0.182 4.182 4.340 0.041 0.000 0.213 122 L C 0.536 177.312 176.870 -0.157 0.000 1.100 122 L CA 0.776 55.440 54.840 -0.292 0.000 0.765 122 L CB -0.420 41.350 42.059 -0.481 0.000 0.904 122 L HN 0.500 nan 8.230 nan 0.000 0.437 123 Q N -0.819 118.904 119.800 -0.128 0.000 2.340 123 Q HA 0.615 4.979 4.340 0.041 0.000 0.259 123 Q C 0.283 176.259 176.000 -0.040 0.000 0.964 123 Q CA 0.443 56.205 55.803 -0.068 0.000 0.900 123 Q CB 1.767 30.468 28.738 -0.061 0.000 1.228 123 Q HN 0.180 nan 8.270 nan 0.000 0.449 124 A N 2.105 124.915 122.820 -0.016 0.000 4.328 124 A HA 0.195 4.539 4.320 0.041 0.000 0.162 124 A C 1.067 178.661 177.584 0.016 0.000 1.305 124 A CA 0.090 52.131 52.037 0.007 0.000 1.743 124 A CB -1.746 17.264 19.000 0.017 0.000 0.558 124 A HN 1.573 nan 8.150 nan 0.000 0.613 125 G N -0.555 108.246 108.800 0.002 0.000 2.305 125 G HA2 0.163 4.148 3.960 0.041 0.000 0.287 125 G HA3 0.163 4.148 3.960 0.041 0.000 0.287 125 G C 0.916 175.838 174.900 0.036 0.000 1.036 125 G CA 1.277 46.386 45.100 0.014 0.000 0.887 125 G HN 2.415 nan 8.290 nan 0.000 0.505 126 A N -0.249 122.591 122.820 0.033 0.000 2.327 126 A HA 0.628 4.972 4.320 0.041 0.000 0.255 126 A C 0.638 178.252 177.584 0.050 0.000 1.099 126 A CA 0.444 52.530 52.037 0.082 0.000 0.801 126 A CB 0.467 19.551 19.000 0.140 0.000 1.062 126 A HN 0.937 nan 8.150 nan 0.000 0.496 127 D N -1.129 119.333 120.400 0.105 0.000 2.566 127 D HA 0.330 4.995 4.640 0.041 0.000 0.254 127 D C 0.562 176.902 176.300 0.067 0.000 1.090 127 D CA -0.592 53.446 54.000 0.062 0.000 1.034 127 D CB 1.041 41.928 40.800 0.144 0.000 1.434 127 D HN 0.266 nan 8.370 nan 0.000 0.509 128 I N 0.646 121.094 120.570 -0.203 0.000 2.454 128 I HA -0.281 3.914 4.170 0.041 0.000 0.254 128 I C 2.522 178.588 176.117 -0.084 0.000 1.156 128 I CA 1.596 62.781 61.300 -0.192 0.000 1.433 128 I CB -0.257 37.259 38.000 -0.806 0.000 1.082 128 I HN 0.479 nan 8.210 nan 0.000 0.432 129 S N 0.690 116.373 115.700 -0.027 0.000 2.465 129 S HA -0.175 4.320 4.470 0.041 0.000 0.241 129 S C 1.730 176.364 174.600 0.057 0.000 1.000 129 S CA 1.055 59.303 58.200 0.079 0.000 0.964 129 S CB -0.467 62.834 63.200 0.169 0.000 0.763 129 S HN 0.486 nan 8.310 nan 0.000 0.512 130 M N 0.440 120.122 119.600 0.136 0.000 2.495 130 M HA 0.387 4.892 4.480 0.041 0.000 0.237 130 M C 1.722 178.116 176.300 0.157 0.000 1.131 130 M CA 0.043 55.455 55.300 0.187 0.000 1.032 130 M CB -0.253 32.547 32.600 0.333 0.000 1.513 130 M HN 0.327 nan 8.290 nan 0.000 0.488 131 I N 0.784 121.255 120.570 -0.166 0.000 2.248 131 I HA -0.243 3.952 4.170 0.041 0.000 0.248 131 I C 2.125 178.103 176.117 -0.232 0.000 1.107 131 I CA 1.674 62.537 61.300 -0.729 0.000 1.373 131 I CB -0.108 37.414 38.000 -0.796 0.000 1.055 131 I HN 0.375 nan 8.210 nan 0.000 0.418 132 G N -0.224 108.500 108.800 -0.126 0.000 2.448 132 G HA2 -0.252 3.733 3.960 0.041 0.000 0.219 132 G HA3 -0.252 3.733 3.960 0.041 0.000 0.219 132 G C 1.409 176.249 174.900 -0.100 0.000 1.127 132 G CA 0.471 45.518 45.100 -0.089 0.000 0.766 132 G HN 0.560 nan 8.290 nan 0.000 0.552 133 Q N -0.755 118.948 119.800 -0.161 0.000 2.500 133 Q HA 0.044 4.408 4.340 0.041 0.000 0.213 133 Q C 0.921 176.576 176.000 -0.574 0.000 0.974 133 Q CA 0.500 56.070 55.803 -0.388 0.000 0.918 133 Q CB -0.062 28.351 28.738 -0.542 0.000 0.980 133 Q HN 0.655 nan 8.270 nan 0.000 0.505 134 F N -1.015 118.871 119.950 -0.106 0.000 2.661 134 F HA 0.329 4.879 4.527 0.038 0.000 0.306 134 F C 1.298 177.064 175.800 -0.056 0.000 1.094 134 F CA 0.054 58.015 58.000 -0.064 0.000 1.254 134 F CB 0.901 39.867 39.000 -0.056 0.000 1.040 134 F HN 0.032 nan 8.300 nan 0.000 0.562 135 G N 1.176 110.003 108.800 0.046 0.000 2.179 135 G HA2 -0.274 3.710 3.960 0.041 0.000 0.257 135 G HA3 -0.274 3.710 3.960 0.041 0.000 0.257 135 G C 0.467 175.408 174.900 0.069 0.000 1.010 135 G CA 0.608 45.726 45.100 0.031 0.000 0.736 135 G HN 0.644 nan 8.290 nan 0.000 0.513 136 V N -3.167 116.792 119.914 0.076 0.000 2.991 136 V HA 0.691 4.835 4.120 0.041 0.000 0.355 136 V C 1.802 177.982 176.094 0.142 0.000 1.384 136 V CA 0.947 63.356 62.300 0.182 0.000 1.171 136 V CB 0.124 32.061 31.823 0.190 0.000 1.190 136 V HN 0.742 nan 8.190 nan 0.000 0.540 137 G N 0.520 109.334 108.800 0.023 0.000 2.470 137 G HA2 -0.246 3.739 3.960 0.041 0.000 0.220 137 G HA3 -0.246 3.739 3.960 0.041 0.000 0.220 137 G C 1.103 175.994 174.900 -0.016 0.000 1.121 137 G CA 1.082 46.166 45.100 -0.027 0.000 0.766 137 G HN 0.598 nan 8.290 nan 0.000 0.553 138 F N 1.280 121.121 119.950 -0.181 0.000 2.115 138 F HA -0.206 4.345 4.527 0.040 0.000 0.300 138 F C 2.195 177.836 175.800 -0.265 0.000 1.092 138 F CA 1.343 59.152 58.000 -0.318 0.000 1.245 138 F CB -0.277 38.373 39.000 -0.582 0.000 0.995 138 F HN 0.253 nan 8.300 nan 0.000 0.481 139 Y N 0.293 120.556 120.300 -0.062 0.000 2.574 139 Y HA -0.083 4.490 4.550 0.039 0.000 0.294 139 Y C 2.720 178.598 175.900 -0.037 0.000 1.142 139 Y CA 0.808 58.877 58.100 -0.052 0.000 1.314 139 Y CB -1.165 37.318 38.460 0.039 0.000 0.991 139 Y HN 0.225 nan 8.280 nan 0.000 0.555 140 S N -0.333 115.371 115.700 0.007 0.000 2.555 140 S HA -0.078 4.416 4.470 0.041 0.000 0.230 140 S C 2.172 176.734 174.600 -0.063 0.000 0.978 140 S CA 0.420 58.626 58.200 0.009 0.000 0.934 140 S CB -0.467 62.734 63.200 0.000 0.000 0.766 140 S HN 0.379 nan 8.310 nan 0.000 0.533 141 A N 0.938 123.602 122.820 -0.260 0.000 1.986 141 A HA -0.084 4.260 4.320 0.041 0.000 0.220 141 A C 1.693 178.969 177.584 -0.513 0.000 1.171 141 A CA 1.379 53.135 52.037 -0.468 0.000 0.640 141 A CB -1.119 17.400 19.000 -0.802 0.000 0.811 141 A HN 0.689 nan 8.150 nan 0.000 0.451 142 Y N -0.261 119.928 120.300 -0.186 0.000 2.578 142 Y HA 0.138 4.712 4.550 0.040 0.000 0.297 142 Y C 1.772 177.619 175.900 -0.090 0.000 1.176 142 Y CA 0.270 58.307 58.100 -0.106 0.000 1.315 142 Y CB -0.331 38.108 38.460 -0.035 0.000 1.031 142 Y HN 0.215 nan 8.280 nan 0.000 0.524 143 L N -0.816 120.389 121.223 -0.030 0.000 2.141 143 L HA -0.137 4.228 4.340 0.041 0.000 0.209 143 L C 1.890 178.686 176.870 -0.122 0.000 1.094 143 L CA 1.198 56.022 54.840 -0.028 0.000 0.763 143 L CB -0.285 41.784 42.059 0.016 0.000 0.908 143 L HN 0.279 nan 8.230 nan 0.000 0.437 144 V N -5.243 114.479 119.914 -0.321 0.000 3.562 144 V HA 0.477 4.621 4.120 0.041 0.000 0.270 144 V C 0.724 176.646 176.094 -0.287 0.000 1.418 144 V CA -0.016 62.062 62.300 -0.370 0.000 1.033 144 V CB 0.046 31.384 31.823 -0.808 0.000 0.820 144 V HN 0.085 nan 8.190 nan 0.000 0.441 145 A N 1.623 124.253 122.820 -0.316 0.000 2.304 145 A HA 0.653 4.997 4.320 0.041 0.000 0.323 145 A C 0.984 178.518 177.584 -0.083 0.000 1.195 145 A CA 0.144 52.039 52.037 -0.236 0.000 0.826 145 A CB 0.991 19.757 19.000 -0.390 0.000 1.184 145 A HN 0.558 nan 8.150 nan 0.000 0.496 146 E N 1.792 122.001 120.200 0.015 0.000 2.216 146 E HA 0.007 4.382 4.350 0.041 0.000 0.192 146 E C 0.486 177.174 176.600 0.147 0.000 0.988 146 E CA 0.801 57.256 56.400 0.092 0.000 0.834 146 E CB 0.144 29.885 29.700 0.070 0.000 0.772 146 E HN 0.489 nan 8.360 nan 0.000 0.479 147 K N 0.631 121.102 120.400 0.119 0.000 2.498 147 K HA 0.419 4.764 4.320 0.041 0.000 0.254 147 K C -1.876 174.848 176.600 0.206 0.000 0.933 147 K CA -0.732 55.653 56.287 0.162 0.000 0.806 147 K CB 2.684 35.176 32.500 -0.012 0.000 1.301 147 K HN -0.053 nan 8.250 nan 0.000 0.432 148 V N 2.631 122.703 119.914 0.264 0.000 2.540 148 V HA 0.435 4.580 4.120 0.041 0.000 0.302 148 V C -0.726 175.666 176.094 0.496 0.000 1.035 148 V CA -0.675 61.803 62.300 0.296 0.000 0.873 148 V CB 1.928 33.840 31.823 0.147 0.000 0.992 148 V HN 0.871 nan 8.190 nan 0.000 0.428 149 T N 4.112 118.928 114.554 0.437 0.000 2.797 149 T HA 0.620 4.994 4.350 0.041 0.000 0.279 149 T C -0.497 174.425 174.700 0.371 0.000 0.991 149 T CA -0.429 61.929 62.100 0.430 0.000 0.979 149 T CB 1.707 70.801 68.868 0.377 0.000 0.943 149 T HN 0.344 nan 8.240 nan 0.000 0.444 150 V N 5.056 125.230 119.914 0.432 0.000 2.378 150 V HA 0.436 4.581 4.120 0.041 0.000 0.288 150 V C -0.554 175.657 176.094 0.195 0.000 1.016 150 V CA -0.904 61.534 62.300 0.229 0.000 0.840 150 V CB 1.290 33.138 31.823 0.042 0.000 0.994 150 V HN 0.729 nan 8.190 nan 0.000 0.431 151 I N 3.937 124.578 120.570 0.118 0.000 2.377 151 I HA 0.626 4.820 4.170 0.041 0.000 0.293 151 I C 0.196 176.349 176.117 0.061 0.000 0.987 151 I CA 0.065 61.428 61.300 0.105 0.000 1.185 151 I CB 1.500 39.545 38.000 0.075 0.000 1.341 151 I HN 0.635 nan 8.210 nan 0.000 0.455 152 T N 5.312 119.914 114.554 0.081 0.000 2.923 152 T HA 0.556 4.930 4.350 0.041 0.000 0.311 152 T C -1.236 173.514 174.700 0.083 0.000 1.183 152 T CA -0.632 61.502 62.100 0.057 0.000 1.020 152 T CB 1.644 70.530 68.868 0.030 0.000 1.165 152 T HN 0.559 nan 8.240 nan 0.000 0.482 153 K N 2.834 123.269 120.400 0.059 0.000 2.637 153 K HA 0.409 4.753 4.320 0.041 0.000 0.248 153 K C -1.486 175.163 176.600 0.082 0.000 0.971 153 K CA -0.716 55.605 56.287 0.058 0.000 0.858 153 K CB 0.647 33.152 32.500 0.009 0.000 1.170 153 K HN 0.713 nan 8.250 nan 0.000 0.443 154 H N 3.549 122.636 119.070 0.028 0.000 2.479 154 H HA 0.333 4.913 4.556 0.040 0.000 0.335 154 H C 0.174 175.512 175.328 0.018 0.000 1.142 154 H CA -0.221 55.839 56.048 0.019 0.000 1.234 154 H CB 1.544 31.324 29.762 0.030 0.000 1.503 154 H HN 0.653 nan 8.280 nan 0.000 0.510 155 N N 2.017 120.615 118.700 -0.170 0.000 2.137 155 N HA -0.154 4.611 4.740 0.041 0.000 0.190 155 N C 0.278 175.870 175.510 0.137 0.000 1.017 155 N CA 1.198 54.229 53.050 -0.032 0.000 0.859 155 N CB 0.063 38.477 38.487 -0.121 0.000 1.002 155 N HN 0.609 nan 8.380 nan 0.000 0.428 156 D N 0.107 120.739 120.400 0.386 0.000 2.325 156 D HA 0.088 4.753 4.640 0.041 0.000 0.234 156 D C -0.222 176.172 176.300 0.158 0.000 1.122 156 D CA 0.389 54.526 54.000 0.227 0.000 0.850 156 D CB 0.215 41.138 40.800 0.206 0.000 0.921 156 D HN 0.183 nan 8.370 nan 0.000 0.513 157 D N -0.432 120.068 120.400 0.166 0.000 2.665 157 D HA 0.123 4.787 4.640 0.041 0.000 0.287 157 D C -0.491 175.852 176.300 0.071 0.000 1.266 157 D CA -0.430 53.659 54.000 0.149 0.000 0.830 157 D CB 1.604 42.534 40.800 0.216 0.000 1.356 157 D HN -0.343 nan 8.370 nan 0.000 0.437 158 E N 0.288 120.473 120.200 -0.025 0.000 2.342 158 E HA 0.155 4.529 4.350 0.041 0.000 0.257 158 E C -0.258 176.074 176.600 -0.447 0.000 1.150 158 E CA -0.291 55.947 56.400 -0.269 0.000 0.926 158 E CB 0.445 29.886 29.700 -0.433 0.000 1.074 158 E HN 0.332 nan 8.360 nan 0.000 0.449 159 Q N 0.689 120.257 119.800 -0.386 0.000 2.286 159 Q HA 0.198 4.563 4.340 0.041 0.000 0.257 159 Q C -1.357 174.369 176.000 -0.456 0.000 0.941 159 Q CA -0.033 55.603 55.803 -0.278 0.000 0.912 159 Q CB 0.357 29.021 28.738 -0.124 0.000 1.192 159 Q HN 0.323 nan 8.270 nan 0.000 0.410 160 Y N 0.755 121.092 120.300 0.062 0.000 2.562 160 Y HA 0.684 5.258 4.550 0.040 0.000 0.343 160 Y C -0.354 175.611 175.900 0.109 0.000 1.025 160 Y CA -1.006 57.145 58.100 0.086 0.000 1.082 160 Y CB 2.213 40.728 38.460 0.093 0.000 1.264 160 Y HN 0.661 nan 8.280 nan 0.000 0.478 161 A N 1.737 124.749 122.820 0.320 0.000 2.319 161 A HA 0.529 4.874 4.320 0.041 0.000 0.310 161 A C -1.802 175.991 177.584 0.349 0.000 1.152 161 A CA -0.563 51.642 52.037 0.279 0.000 0.783 161 A CB 0.302 19.422 19.000 0.200 0.000 1.184 161 A HN 0.848 nan 8.150 nan 0.000 0.474 162 W N 2.128 123.518 121.300 0.150 0.000 2.512 162 W HA 0.669 5.354 4.660 0.042 0.000 0.335 162 W C -0.211 176.426 176.519 0.197 0.000 1.088 162 W CA -0.214 57.230 57.345 0.165 0.000 1.236 162 W CB 0.983 30.483 29.460 0.067 0.000 1.307 162 W HN 0.758 nan 8.180 nan 0.000 0.567 163 E N 3.341 123.432 120.200 -0.181 0.000 2.372 163 E HA 0.481 4.855 4.350 0.041 0.000 0.279 163 E C -1.825 174.455 176.600 -0.534 0.000 0.946 163 E CA -0.679 55.636 56.400 -0.142 0.000 0.769 163 E CB 2.142 31.851 29.700 0.015 0.000 1.230 163 E HN 0.264 nan 8.360 nan 0.000 0.442 164 S N 1.497 117.070 115.700 -0.213 0.000 2.543 164 S HA 0.331 4.826 4.470 0.041 0.000 0.273 164 S C -0.926 173.844 174.600 0.284 0.000 1.152 164 S CA -0.548 57.652 58.200 -0.001 0.000 0.910 164 S CB 1.667 64.928 63.200 0.102 0.000 1.105 164 S HN 0.341 nan 8.310 nan 0.000 0.465 165 S N 2.951 118.772 115.700 0.201 0.000 2.573 165 S HA 0.609 5.103 4.470 0.041 0.000 0.244 165 S C 0.874 175.585 174.600 0.186 0.000 0.984 165 S CA 0.276 58.616 58.200 0.232 0.000 1.001 165 S CB -0.473 62.797 63.200 0.115 0.000 0.788 165 S HN 1.506 nan 8.310 nan 0.000 0.456 166 A N 1.183 124.091 122.820 0.147 0.000 5.700 166 A HA 0.059 4.403 4.320 0.041 0.000 0.288 166 A C 1.438 179.085 177.584 0.104 0.000 2.009 166 A CA 0.629 52.674 52.037 0.013 0.000 0.716 166 A CB -1.883 16.993 19.000 -0.208 0.000 1.208 166 A HN 1.751 nan 8.150 nan 0.000 0.371 167 G N -1.954 106.875 108.800 0.048 0.000 2.187 167 G HA2 0.300 4.284 3.960 0.041 0.000 0.261 167 G HA3 0.300 4.284 3.960 0.041 0.000 0.261 167 G C 1.362 176.328 174.900 0.111 0.000 1.000 167 G CA 1.194 46.332 45.100 0.063 0.000 0.718 167 G HN 3.186 nan 8.290 nan 0.000 0.519 168 G N -2.371 106.562 108.800 0.221 0.000 2.179 168 G HA2 0.222 4.207 3.960 0.041 0.000 0.220 168 G HA3 0.222 4.207 3.960 0.041 0.000 0.220 168 G C 0.472 175.580 174.900 0.347 0.000 0.990 168 G CA 1.245 46.527 45.100 0.305 0.000 0.646 168 G HN 2.551 nan 8.290 nan 0.000 0.517 169 S N -0.575 115.271 115.700 0.243 0.000 2.618 169 S HA 0.920 5.414 4.470 0.041 0.000 0.277 169 S C -0.688 173.819 174.600 -0.155 0.000 1.138 169 S CA -0.312 57.837 58.200 -0.086 0.000 0.844 169 S CB 2.573 65.695 63.200 -0.130 0.000 1.127 169 S HN 1.700 nan 8.310 nan 0.000 0.474 170 F N -0.996 118.644 119.950 -0.517 0.000 2.629 170 F HA 0.894 5.446 4.527 0.042 0.000 0.316 170 F C -0.444 175.155 175.800 -0.335 0.000 1.081 170 F CA -0.717 56.933 58.000 -0.584 0.000 0.954 170 F CB 1.344 39.728 39.000 -1.027 0.000 1.337 170 F HN 0.809 nan 8.300 nan 0.000 0.474 171 T N -0.473 113.961 114.554 -0.200 0.000 2.932 171 T HA 0.834 5.208 4.350 0.041 0.000 0.289 171 T C -1.308 173.457 174.700 0.107 0.000 1.039 171 T CA -0.826 61.234 62.100 -0.068 0.000 1.024 171 T CB 1.736 70.558 68.868 -0.075 0.000 1.090 171 T HN 0.740 nan 8.240 nan 0.000 0.496 172 V N 2.365 122.430 119.914 0.252 0.000 2.638 172 V HA 0.752 4.896 4.120 0.041 0.000 0.306 172 V C -0.282 175.956 176.094 0.241 0.000 1.052 172 V CA -1.038 61.434 62.300 0.288 0.000 0.885 172 V CB 1.839 33.846 31.823 0.307 0.000 0.999 172 V HN 1.167 nan 8.190 nan 0.000 0.424 173 R N 1.124 121.772 120.500 0.248 0.000 2.771 173 R HA 0.695 5.059 4.340 0.041 0.000 0.274 173 R C -0.427 176.059 176.300 0.311 0.000 0.987 173 R CA -0.626 55.607 56.100 0.223 0.000 0.908 173 R CB 1.779 32.161 30.300 0.136 0.000 1.213 173 R HN 0.656 nan 8.270 nan 0.000 0.468 174 T N -0.934 113.773 114.554 0.254 0.000 2.940 174 T HA 0.033 4.407 4.350 0.041 0.000 0.309 174 T C -0.099 174.630 174.700 0.049 0.000 1.056 174 T CA -0.374 61.787 62.100 0.102 0.000 1.137 174 T CB 0.790 69.665 68.868 0.012 0.000 0.976 174 T HN 0.613 nan 8.240 nan 0.000 0.547 175 D N 1.561 121.953 120.400 -0.014 0.000 2.249 175 D HA 0.297 4.961 4.640 0.041 0.000 0.246 175 D C 1.366 177.662 176.300 -0.006 0.000 1.114 175 D CA -0.392 53.619 54.000 0.019 0.000 0.854 175 D CB 1.267 42.087 40.800 0.034 0.000 1.132 175 D HN 0.694 nan 8.370 nan 0.000 0.461 176 T N 0.441 115.002 114.554 0.013 0.000 3.065 176 T HA 0.264 4.639 4.350 0.041 0.000 0.252 176 T C 1.300 176.007 174.700 0.012 0.000 1.099 176 T CA -0.086 62.019 62.100 0.007 0.000 1.063 176 T CB -0.136 68.740 68.868 0.013 0.000 0.948 176 T HN 0.331 nan 8.240 nan 0.000 0.506 177 G N 1.299 110.111 108.800 0.020 0.000 2.680 177 G HA2 0.174 4.159 3.960 0.041 0.000 0.274 177 G HA3 0.174 4.159 3.960 0.041 0.000 0.274 177 G C -0.232 174.677 174.900 0.015 0.000 1.292 177 G CA -0.590 44.523 45.100 0.023 0.000 1.007 177 G HN 0.499 nan 8.290 nan 0.000 0.578 178 E N 0.531 120.742 120.200 0.018 0.000 2.694 178 E HA 0.123 4.497 4.350 0.041 0.000 0.250 178 E C -1.918 174.688 176.600 0.009 0.000 0.963 178 E CA -0.592 55.817 56.400 0.015 0.000 0.949 178 E CB 0.217 29.929 29.700 0.021 0.000 0.911 178 E HN 0.092 nan 8.360 nan 0.000 0.500 179 P HA -0.023 nan 4.420 nan 0.000 0.268 179 P C -0.070 177.231 177.300 0.002 0.000 1.205 179 P CA 0.364 63.462 63.100 -0.003 0.000 0.771 179 P CB 0.537 32.234 31.700 -0.004 0.000 0.858 180 M N 0.615 120.214 119.600 -0.001 0.000 2.313 180 M HA 0.343 4.848 4.480 0.041 0.000 0.273 180 M C 1.079 177.380 176.300 0.002 0.000 1.049 180 M CA 0.553 55.854 55.300 0.002 0.000 1.004 180 M CB 0.155 32.754 32.600 -0.002 0.000 1.461 180 M HN 0.487 nan 8.290 nan 0.000 0.514 181 G N 2.321 111.120 108.800 -0.002 0.000 5.045 181 G HA2 -0.299 3.685 3.960 0.041 0.000 0.229 181 G HA3 -0.299 3.685 3.960 0.041 0.000 0.229 181 G C 0.174 175.066 174.900 -0.013 0.000 1.440 181 G CA 0.378 45.477 45.100 -0.003 0.000 0.936 181 G HN 0.680 nan 8.290 nan 0.000 0.690 182 R N -0.001 120.488 120.500 -0.018 0.000 2.736 182 R HA 0.546 4.911 4.340 0.041 0.000 0.250 182 R C -0.065 176.210 176.300 -0.043 0.000 1.098 182 R CA 0.723 56.801 56.100 -0.036 0.000 0.978 182 R CB 0.678 30.945 30.300 -0.056 0.000 1.263 182 R HN 2.389 nan 8.270 nan 0.000 0.460 183 G N 0.924 109.697 108.800 -0.046 0.000 2.315 183 G HA2 0.067 4.052 3.960 0.041 0.000 0.296 183 G HA3 0.067 4.052 3.960 0.041 0.000 0.296 183 G C -1.536 173.334 174.900 -0.050 0.000 1.289 183 G CA -0.412 44.650 45.100 -0.063 0.000 0.996 183 G HN 0.561 nan 8.290 nan 0.000 0.487 184 T N 0.812 115.323 114.554 -0.071 0.000 2.952 184 T HA 0.642 5.016 4.350 0.041 0.000 0.305 184 T C -0.814 173.847 174.700 -0.066 0.000 1.064 184 T CA -0.678 61.385 62.100 -0.062 0.000 1.008 184 T CB 1.836 70.652 68.868 -0.086 0.000 1.078 184 T HN 0.618 nan 8.240 nan 0.000 0.459 185 K N 1.885 122.262 120.400 -0.040 0.000 2.376 185 K HA 0.660 5.004 4.320 0.041 0.000 0.257 185 K C -1.126 175.469 176.600 -0.009 0.000 0.939 185 K CA -0.827 55.435 56.287 -0.042 0.000 0.809 185 K CB 2.367 34.848 32.500 -0.031 0.000 1.121 185 K HN 0.258 nan 8.250 nan 0.000 0.425 186 V N 5.291 125.197 119.914 -0.012 0.000 2.333 186 V HA 0.322 4.466 4.120 0.041 0.000 0.274 186 V C -0.171 175.919 176.094 -0.006 0.000 1.028 186 V CA -0.657 61.664 62.300 0.035 0.000 0.851 186 V CB 0.676 32.537 31.823 0.062 0.000 1.000 186 V HN 0.642 nan 8.190 nan 0.000 0.456 187 I N 6.428 127.000 120.570 0.004 0.000 2.307 187 I HA 0.350 4.545 4.170 0.041 0.000 0.289 187 I C -0.287 175.729 176.117 -0.168 0.000 1.021 187 I CA -0.235 61.001 61.300 -0.107 0.000 1.224 187 I CB 1.039 38.969 38.000 -0.117 0.000 1.376 187 I HN 0.357 nan 8.210 nan 0.000 0.470 188 L N 6.376 127.474 121.223 -0.208 0.000 2.261 188 L HA 0.318 4.682 4.340 0.041 0.000 0.289 188 L C 0.110 176.821 176.870 -0.266 0.000 1.059 188 L CA -0.533 54.177 54.840 -0.217 0.000 0.816 188 L CB 0.058 41.977 42.059 -0.233 0.000 1.191 188 L HN 0.511 nan 8.230 nan 0.000 0.431 189 H N 5.536 124.565 119.070 -0.069 0.000 2.911 189 H HA 0.254 4.835 4.556 0.041 0.000 0.273 189 H C -0.047 175.243 175.328 -0.063 0.000 1.157 189 H CA -0.393 55.632 56.048 -0.038 0.000 1.402 189 H CB 0.643 30.402 29.762 -0.005 0.000 1.463 189 H HN 0.442 nan 8.280 nan 0.000 0.475 190 L N 3.061 124.289 121.223 0.008 0.000 2.426 190 L HA 0.091 4.456 4.340 0.041 0.000 0.271 190 L C 0.992 177.870 176.870 0.013 0.000 1.169 190 L CA -0.181 54.644 54.840 -0.025 0.000 0.836 190 L CB 0.607 42.659 42.059 -0.011 0.000 1.112 190 L HN 0.381 nan 8.230 nan 0.000 0.465 191 K N 1.677 122.076 120.400 -0.002 0.000 2.469 191 K HA -0.086 4.258 4.320 0.041 0.000 0.274 191 K C 0.974 177.591 176.600 0.028 0.000 0.983 191 K CA 0.067 56.366 56.287 0.021 0.000 0.974 191 K CB 0.565 33.076 32.500 0.019 0.000 0.913 191 K HN 0.547 nan 8.250 nan 0.000 0.493 192 E N 1.503 121.721 120.200 0.031 0.000 2.147 192 E HA -0.248 4.127 4.350 0.041 0.000 0.199 192 E C 0.806 177.420 176.600 0.025 0.000 1.005 192 E CA 1.892 58.309 56.400 0.028 0.000 0.810 192 E CB 0.159 29.875 29.700 0.027 0.000 0.736 192 E HN 0.601 nan 8.360 nan 0.000 0.460 193 D N -0.913 119.504 120.400 0.029 0.000 2.342 193 D HA -0.055 4.609 4.640 0.041 0.000 0.221 193 D C 0.515 176.832 176.300 0.030 0.000 1.101 193 D CA 0.112 54.127 54.000 0.026 0.000 0.837 193 D CB 0.295 41.114 40.800 0.032 0.000 0.938 193 D HN 0.078 nan 8.370 nan 0.000 0.508 194 Q N 0.325 120.151 119.800 0.044 0.000 2.165 194 Q HA 0.096 4.461 4.340 0.041 0.000 0.245 194 Q C 0.996 177.041 176.000 0.076 0.000 0.841 194 Q CA 0.174 56.033 55.803 0.094 0.000 1.078 194 Q CB 0.655 29.475 28.738 0.136 0.000 1.169 194 Q HN 0.441 nan 8.270 nan 0.000 0.475 195 T N -2.790 111.768 114.554 0.008 0.000 3.160 195 T HA -0.080 4.294 4.350 0.041 0.000 0.257 195 T C 1.398 176.059 174.700 -0.064 0.000 1.147 195 T CA 0.645 62.745 62.100 0.000 0.000 1.064 195 T CB 0.018 68.886 68.868 0.001 0.000 0.949 195 T HN 0.475 nan 8.240 nan 0.000 0.526 196 E N 0.415 120.495 120.200 -0.200 0.000 2.204 196 E HA -0.215 4.159 4.350 0.041 0.000 0.195 196 E C 0.839 177.242 176.600 -0.328 0.000 0.990 196 E CA 0.934 57.143 56.400 -0.318 0.000 0.821 196 E CB -0.755 28.649 29.700 -0.492 0.000 0.750 196 E HN 0.643 nan 8.360 nan 0.000 0.477 197 Y N 0.847 121.183 120.300 0.060 0.000 2.619 197 Y HA 0.134 4.706 4.550 0.038 0.000 0.308 197 Y C 1.592 177.535 175.900 0.072 0.000 1.192 197 Y CA 0.368 58.531 58.100 0.104 0.000 1.319 197 Y CB -0.038 38.525 38.460 0.171 0.000 1.030 197 Y HN 0.059 nan 8.280 nan 0.000 0.517 198 L N -0.773 120.513 121.223 0.105 0.000 2.585 198 L HA 0.113 4.478 4.340 0.041 0.000 0.226 198 L C 0.456 177.357 176.870 0.052 0.000 1.113 198 L CA 0.136 55.021 54.840 0.075 0.000 0.876 198 L CB 0.169 42.255 42.059 0.045 0.000 1.072 198 L HN -0.033 nan 8.230 nan 0.000 0.468 199 E N 1.001 121.219 120.200 0.029 0.000 2.229 199 E HA -0.008 4.366 4.350 0.041 0.000 0.283 199 E C 0.567 177.187 176.600 0.032 0.000 1.030 199 E CA 0.006 56.415 56.400 0.015 0.000 0.836 199 E CB 1.776 31.465 29.700 -0.019 0.000 1.068 199 E HN 0.157 nan 8.360 nan 0.000 0.401 200 E N 4.483 124.704 120.200 0.035 0.000 2.086 200 E HA -0.296 4.078 4.350 0.041 0.000 0.200 200 E C 1.693 178.310 176.600 0.029 0.000 1.012 200 E CA 1.833 58.257 56.400 0.039 0.000 0.812 200 E CB 0.142 29.863 29.700 0.035 0.000 0.743 200 E HN 0.457 nan 8.360 nan 0.000 0.453 201 R N 0.058 120.567 120.500 0.015 0.000 2.120 201 R HA -0.130 4.234 4.340 0.041 0.000 0.234 201 R C 2.355 178.659 176.300 0.008 0.000 1.123 201 R CA 1.460 57.564 56.100 0.006 0.000 0.975 201 R CB -0.452 29.847 30.300 -0.002 0.000 0.866 201 R HN 0.011 nan 8.270 nan 0.000 0.446 202 R N 1.537 122.042 120.500 0.008 0.000 2.073 202 R HA 0.094 4.459 4.340 0.041 0.000 0.229 202 R C 2.167 178.506 176.300 0.064 0.000 1.120 202 R CA 1.290 57.398 56.100 0.014 0.000 0.967 202 R CB -0.461 29.817 30.300 -0.037 0.000 0.862 202 R HN 0.331 nan 8.270 nan 0.000 0.436 203 I N 0.499 121.116 120.570 0.079 0.000 2.226 203 I HA -0.248 3.946 4.170 0.041 0.000 0.245 203 I C 2.282 178.425 176.117 0.043 0.000 1.100 203 I CA 1.345 62.700 61.300 0.090 0.000 1.374 203 I CB -0.260 37.797 38.000 0.094 0.000 1.057 203 I HN 0.169 nan 8.210 nan 0.000 0.413 204 K N 0.583 121.001 120.400 0.029 0.000 2.032 204 K HA -0.267 4.077 4.320 0.041 0.000 0.209 204 K C 2.122 178.715 176.600 -0.011 0.000 1.048 204 K CA 1.812 58.102 56.287 0.007 0.000 0.927 204 K CB -0.167 32.336 32.500 0.005 0.000 0.712 204 K HN 0.327 nan 8.250 nan 0.000 0.441 205 E N 0.840 121.038 120.200 -0.005 0.000 2.085 205 E HA -0.219 4.156 4.350 0.041 0.000 0.194 205 E C 1.932 178.513 176.600 -0.031 0.000 0.994 205 E CA 1.306 57.694 56.400 -0.020 0.000 0.801 205 E CB -0.049 29.647 29.700 -0.006 0.000 0.743 205 E HN 0.268 nan 8.360 nan 0.000 0.453 206 I N 0.296 120.871 120.570 0.008 0.000 2.252 206 I HA -0.228 3.967 4.170 0.041 0.000 0.245 206 I C 2.417 178.524 176.117 -0.016 0.000 1.102 206 I CA 0.543 61.858 61.300 0.025 0.000 1.385 206 I CB -0.102 37.936 38.000 0.064 0.000 1.064 206 I HN 0.051 nan 8.210 nan 0.000 0.414 207 V N 1.071 120.966 119.914 -0.032 0.000 2.295 207 V HA -0.333 3.811 4.120 0.041 0.000 0.246 207 V C 2.540 178.579 176.094 -0.091 0.000 1.049 207 V CA 2.080 64.349 62.300 -0.051 0.000 1.024 207 V CB -0.679 31.120 31.823 -0.040 0.000 0.648 207 V HN 0.418 nan 8.190 nan 0.000 0.447 208 K N 0.271 120.611 120.400 -0.101 0.000 2.063 208 K HA -0.258 4.086 4.320 0.041 0.000 0.208 208 K C 2.305 178.793 176.600 -0.187 0.000 1.048 208 K CA 1.958 58.158 56.287 -0.144 0.000 0.928 208 K CB -0.178 32.255 32.500 -0.112 0.000 0.713 208 K HN 0.395 nan 8.250 nan 0.000 0.442 209 K N -0.890 119.385 120.400 -0.208 0.000 2.062 209 K HA -0.133 4.211 4.320 0.041 0.000 0.205 209 K C 1.373 177.720 176.600 -0.421 0.000 1.051 209 K CA 1.284 57.362 56.287 -0.347 0.000 0.941 209 K CB 0.114 32.333 32.500 -0.467 0.000 0.719 209 K HN 0.353 nan 8.250 nan 0.000 0.440 210 H N -1.665 117.359 119.070 -0.076 0.000 3.058 210 H HA 0.247 4.819 4.556 0.027 0.000 0.258 210 H C 0.234 175.518 175.328 -0.074 0.000 1.015 210 H CA 0.204 56.213 56.048 -0.066 0.000 1.210 210 H CB 1.312 31.029 29.762 -0.076 0.000 1.481 210 H HN 0.024 nan 8.280 nan 0.000 0.492 211 S N 1.776 117.470 115.700 -0.009 0.000 2.977 211 S HA -0.001 4.494 4.470 0.041 0.000 0.250 211 S C 1.713 176.247 174.600 -0.112 0.000 1.005 211 S CA -0.378 57.804 58.200 -0.030 0.000 1.081 211 S CB 0.761 63.946 63.200 -0.025 0.000 1.018 211 S HN 0.384 nan 8.310 nan 0.000 0.539 212 Q N 0.582 120.232 119.800 -0.250 0.000 2.297 212 Q HA 0.031 4.396 4.340 0.041 0.000 0.204 212 Q C 0.160 175.754 176.000 -0.676 0.000 0.962 212 Q CA 1.393 56.889 55.803 -0.511 0.000 0.879 212 Q CB -0.496 27.812 28.738 -0.717 0.000 0.947 212 Q HN 0.567 nan 8.270 nan 0.000 0.462 213 F N 1.300 121.249 119.950 -0.002 0.000 2.647 213 F HA 0.353 4.898 4.527 0.029 0.000 0.300 213 F C 0.565 176.359 175.800 -0.009 0.000 1.106 213 F CA -1.331 56.663 58.000 -0.009 0.000 1.313 213 F CB 0.282 39.274 39.000 -0.013 0.000 1.007 213 F HN -0.124 nan 8.300 nan 0.000 0.536 214 I N 0.868 121.500 120.570 0.103 0.000 2.775 214 I HA -0.059 4.135 4.170 0.041 0.000 0.290 214 I C 1.605 177.755 176.117 0.055 0.000 1.203 214 I CA 0.558 61.917 61.300 0.099 0.000 1.433 214 I CB 0.100 38.159 38.000 0.098 0.000 1.354 214 I HN 0.289 nan 8.210 nan 0.000 0.579 215 G N 6.468 115.243 108.800 -0.042 0.000 3.424 215 G HA2 0.145 4.130 3.960 0.041 0.000 0.263 215 G HA3 0.145 4.130 3.960 0.041 0.000 0.263 215 G C -0.236 174.257 174.900 -0.679 0.000 1.310 215 G CA 0.108 45.028 45.100 -0.301 0.000 1.089 215 G HN 0.519 nan 8.290 nan 0.000 0.534 216 Y N -1.272 119.058 120.300 0.051 0.000 2.562 216 Y HA 0.414 4.988 4.550 0.040 0.000 0.345 216 Y C -2.316 173.622 175.900 0.064 0.000 1.045 216 Y CA -2.652 55.483 58.100 0.059 0.000 1.028 216 Y CB 1.754 40.248 38.460 0.057 0.000 1.297 216 Y HN -0.104 nan 8.280 nan 0.000 0.463 217 P HA 0.228 nan 4.420 nan 0.000 0.267 217 P C -0.768 176.641 177.300 0.182 0.000 1.205 217 P CA 0.385 63.585 63.100 0.167 0.000 0.765 217 P CB 0.481 32.277 31.700 0.160 0.000 0.828 218 I N 2.603 123.248 120.570 0.126 0.000 2.354 218 I HA 0.187 4.382 4.170 0.041 0.000 0.286 218 I C 0.116 176.305 176.117 0.120 0.000 1.007 218 I CA -0.277 61.086 61.300 0.106 0.000 1.167 218 I CB 1.342 39.378 38.000 0.060 0.000 1.320 218 I HN 0.148 nan 8.210 nan 0.000 0.458 219 T N 7.158 121.818 114.554 0.176 0.000 2.743 219 T HA 0.307 4.681 4.350 0.041 0.000 0.292 219 T C -0.287 174.578 174.700 0.275 0.000 0.972 219 T CA -0.347 61.889 62.100 0.227 0.000 0.967 219 T CB 1.052 70.115 68.868 0.324 0.000 0.926 219 T HN 0.210 nan 8.240 nan 0.000 0.459 220 L N 5.833 127.179 121.223 0.205 0.000 2.295 220 L HA 0.464 4.829 4.340 0.041 0.000 0.288 220 L C -0.849 176.209 176.870 0.313 0.000 1.079 220 L CA -0.482 54.482 54.840 0.206 0.000 0.830 220 L CB -0.761 41.364 42.059 0.110 0.000 1.200 220 L HN 0.386 nan 8.230 nan 0.000 0.438 221 F N 4.413 124.376 119.950 0.023 0.000 2.450 221 F HA 0.370 4.921 4.527 0.040 0.000 0.339 221 F C 0.697 176.508 175.800 0.019 0.000 1.146 221 F CA -0.360 57.653 58.000 0.022 0.000 1.267 221 F CB 0.738 39.751 39.000 0.022 0.000 1.178 221 F HN 0.387 nan 8.300 nan 0.000 0.585 222 V N -0.928 119.087 119.914 0.169 0.000 2.975 222 V HA 0.537 4.681 4.120 0.041 0.000 0.318 222 V C -0.227 175.927 176.094 0.099 0.000 1.077 222 V CA -1.140 61.222 62.300 0.103 0.000 1.000 222 V CB 1.592 33.443 31.823 0.046 0.000 1.066 222 V HN 0.656 nan 8.190 nan 0.000 0.452 223 E N 1.400 121.644 120.200 0.073 0.000 2.301 223 E HA 0.688 5.062 4.350 0.041 0.000 0.275 223 E C 0.003 176.629 176.600 0.044 0.000 1.030 223 E CA 0.037 56.475 56.400 0.064 0.000 0.852 223 E CB 1.635 31.367 29.700 0.054 0.000 1.060 223 E HN 1.000 nan 8.360 nan 0.000 0.401 224 K N 0.000 120.425 120.400 0.042 0.000 2.780 224 K HA 0.000 4.344 4.320 0.041 0.000 0.191 224 K CA 0.000 nan 56.287 nan 0.000 0.838 224 K CB 0.000 nan 32.500 nan 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543