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 2xpo_1_C DATA FIRST_RESID 54 DATA SEQUENCE MDPGTVLEIS RSLKKRMQDI LKKDNANNLE GRPATGKIEN VEEISDILMS DATA SEQUENCE KALQESLLDE GILDEIKGWL EPLPDKSMPN IKIRKRLLDV LKTMKIHKEH DATA SEQUENCE LVTSGVGKIV YFYSINPKES KEVRASAKAL VQKWTNEVF 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 54 M HA 0.000 nan 4.480 nan 0.000 0.227 54 M C 0.000 176.299 176.300 -0.002 0.000 1.140 54 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 54 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 55 D N 6.322 126.721 120.400 -0.002 0.000 2.425 55 D HA 0.159 4.800 4.640 0.001 0.000 0.247 55 D C -1.706 174.593 176.300 -0.002 0.000 1.147 55 D CA -0.769 53.230 54.000 -0.002 0.000 0.879 55 D CB 0.718 41.517 40.800 -0.002 0.000 1.179 55 D HN 0.375 nan 8.370 nan 0.000 0.456 56 P HA -0.087 nan 4.420 nan 0.000 0.219 56 P C 1.294 178.592 177.300 -0.003 0.000 1.146 56 P CA 0.868 63.967 63.100 -0.002 0.000 0.808 56 P CB 0.254 31.953 31.700 -0.002 0.000 0.779 57 G N -1.287 107.512 108.800 -0.003 0.000 2.880 57 G HA2 -0.069 3.892 3.960 0.001 0.000 0.209 57 G HA3 -0.069 3.892 3.960 0.001 0.000 0.209 57 G C 1.229 176.127 174.900 -0.004 0.000 1.157 57 G CA 0.427 45.525 45.100 -0.003 0.000 0.779 57 G HN 0.158 nan 8.290 nan 0.000 0.539 58 T N 1.003 115.555 114.554 -0.004 0.000 2.708 58 T HA -0.144 4.206 4.350 0.001 0.000 0.266 58 T C 2.536 177.232 174.700 -0.007 0.000 1.037 58 T CA 1.254 63.351 62.100 -0.005 0.000 1.146 58 T CB -0.215 68.650 68.868 -0.005 0.000 0.865 58 T HN 0.054 nan 8.240 nan 0.000 0.435 59 V N 1.444 121.353 119.914 -0.008 0.000 2.287 59 V HA -0.124 3.997 4.120 0.001 0.000 0.248 59 V C 2.412 178.498 176.094 -0.013 0.000 1.053 59 V CA 1.485 63.779 62.300 -0.012 0.000 1.027 59 V CB -0.635 31.182 31.823 -0.011 0.000 0.646 59 V HN 0.322 nan 8.190 nan 0.000 0.447 60 L N 0.272 121.489 121.223 -0.010 0.000 2.056 60 L HA -0.150 4.191 4.340 0.001 0.000 0.207 60 L C 2.426 179.290 176.870 -0.010 0.000 1.078 60 L CA 2.343 57.177 54.840 -0.010 0.000 0.749 60 L CB -0.840 41.215 42.059 -0.007 0.000 0.901 60 L HN 0.509 nan 8.230 nan 0.000 0.433 61 E N -0.374 119.822 120.200 -0.008 0.000 2.058 61 E HA -0.255 4.095 4.350 0.001 0.000 0.194 61 E C 2.236 178.831 176.600 -0.008 0.000 0.997 61 E CA 1.923 58.320 56.400 -0.006 0.000 0.801 61 E CB -0.256 29.442 29.700 -0.004 0.000 0.746 61 E HN 0.624 nan 8.360 nan 0.000 0.450 62 I N 0.560 121.124 120.570 -0.011 0.000 2.315 62 I HA -0.219 3.952 4.170 0.001 0.000 0.248 62 I C 2.525 178.629 176.117 -0.021 0.000 1.117 62 I CA 0.765 62.057 61.300 -0.014 0.000 1.404 62 I CB -0.093 37.899 38.000 -0.015 0.000 1.071 62 I HN 0.080 nan 8.210 nan 0.000 0.419 63 S N 0.438 116.124 115.700 -0.023 0.000 2.356 63 S HA -0.175 4.296 4.470 0.001 0.000 0.223 63 S C 2.077 176.661 174.600 -0.027 0.000 1.032 63 S CA 1.281 59.463 58.200 -0.031 0.000 1.005 63 S CB -0.273 62.908 63.200 -0.032 0.000 0.867 63 S HN 0.355 nan 8.310 nan 0.000 0.449 64 R N 0.820 121.310 120.500 -0.018 0.000 2.081 64 R HA -0.064 4.277 4.340 0.001 0.000 0.235 64 R C 2.770 179.065 176.300 -0.008 0.000 1.131 64 R CA 1.474 57.568 56.100 -0.011 0.000 0.960 64 R CB -0.569 29.728 30.300 -0.006 0.000 0.856 64 R HN 0.417 nan 8.270 nan 0.000 0.436 65 S N 0.968 116.664 115.700 -0.007 0.000 2.382 65 S HA -0.140 4.331 4.470 0.001 0.000 0.228 65 S C 1.941 176.538 174.600 -0.005 0.000 1.027 65 S CA 1.072 59.271 58.200 -0.002 0.000 0.991 65 S CB -0.119 63.080 63.200 -0.001 0.000 0.823 65 S HN 0.272 nan 8.310 nan 0.000 0.469 66 L N 1.766 122.976 121.223 -0.021 0.000 2.056 66 L HA 0.082 4.423 4.340 0.001 0.000 0.207 66 L C 2.420 179.265 176.870 -0.042 0.000 1.078 66 L CA 2.104 56.921 54.840 -0.038 0.000 0.749 66 L CB -0.740 41.281 42.059 -0.063 0.000 0.901 66 L HN 0.310 nan 8.230 nan 0.000 0.433 67 K N -0.249 120.128 120.400 -0.038 0.000 2.009 67 K HA -0.283 4.037 4.320 0.001 0.000 0.210 67 K C 2.355 178.959 176.600 0.007 0.000 1.049 67 K CA 1.988 58.258 56.287 -0.029 0.000 0.929 67 K CB -0.216 32.272 32.500 -0.021 0.000 0.714 67 K HN 0.294 nan 8.250 nan 0.000 0.440 68 K N 0.692 121.101 120.400 0.015 0.000 2.057 68 K HA -0.212 4.109 4.320 0.001 0.000 0.207 68 K C 2.325 178.960 176.600 0.057 0.000 1.049 68 K CA 1.502 57.809 56.287 0.033 0.000 0.931 68 K CB -0.103 32.413 32.500 0.026 0.000 0.714 68 K HN 0.097 nan 8.250 nan 0.000 0.440 69 R N 0.371 120.903 120.500 0.053 0.000 2.073 69 R HA -0.102 4.239 4.340 0.001 0.000 0.234 69 R C 2.349 178.747 176.300 0.163 0.000 1.134 69 R CA 1.849 58.001 56.100 0.086 0.000 0.952 69 R CB -0.147 30.191 30.300 0.062 0.000 0.850 69 R HN 0.212 nan 8.270 nan 0.000 0.433 70 M N 0.165 119.841 119.600 0.127 0.000 2.117 70 M HA -0.228 4.252 4.480 0.001 0.000 0.262 70 M C 2.361 178.900 176.300 0.399 0.000 1.065 70 M CA 1.872 57.321 55.300 0.248 0.000 1.114 70 M CB -0.279 32.235 32.600 -0.142 0.000 1.361 70 M HN 0.279 nan 8.290 nan 0.000 0.408 71 Q N 0.293 120.215 119.800 0.204 0.000 2.050 71 Q HA -0.185 4.156 4.340 0.001 0.000 0.202 71 Q C 1.666 177.752 176.000 0.143 0.000 0.980 71 Q CA 1.403 57.306 55.803 0.167 0.000 0.840 71 Q CB -0.139 28.656 28.738 0.095 0.000 0.898 71 Q HN 0.478 nan 8.270 nan 0.000 0.424 72 D N 0.612 121.085 120.400 0.122 0.000 2.097 72 D HA -0.125 4.515 4.640 0.001 0.000 0.195 72 D C 1.892 178.240 176.300 0.081 0.000 0.989 72 D CA 0.952 55.003 54.000 0.085 0.000 0.827 72 D CB -0.213 40.629 40.800 0.070 0.000 0.966 72 D HN 0.232 nan 8.370 nan 0.000 0.456 73 I N 0.436 121.084 120.570 0.130 0.000 2.163 73 I HA -0.265 3.905 4.170 0.001 0.000 0.243 73 I C 2.378 178.454 176.117 -0.067 0.000 1.085 73 I CA 0.632 61.968 61.300 0.060 0.000 1.347 73 I CB -0.167 37.938 38.000 0.174 0.000 1.044 73 I HN 0.012 nan 8.210 nan 0.000 0.408 74 L N 0.923 122.138 121.223 -0.013 0.000 2.046 74 L HA -0.201 4.140 4.340 0.001 0.000 0.208 74 L C 2.410 179.249 176.870 -0.052 0.000 1.077 74 L CA 1.894 56.667 54.840 -0.112 0.000 0.747 74 L CB -0.563 41.526 42.059 0.051 0.000 0.896 74 L HN 0.074 nan 8.230 nan 0.000 0.432 75 K N -0.625 119.778 120.400 0.005 0.000 2.026 75 K HA -0.222 4.099 4.320 0.001 0.000 0.208 75 K C 2.236 178.826 176.600 -0.017 0.000 1.048 75 K CA 1.702 57.990 56.287 0.002 0.000 0.929 75 K CB -0.213 32.300 32.500 0.021 0.000 0.713 75 K HN 0.215 nan 8.250 nan 0.000 0.439 76 K N 0.978 121.366 120.400 -0.019 0.000 2.026 76 K HA -0.187 4.134 4.320 0.001 0.000 0.208 76 K C 1.669 178.240 176.600 -0.048 0.000 1.048 76 K CA 1.889 58.161 56.287 -0.026 0.000 0.929 76 K CB 0.016 32.504 32.500 -0.020 0.000 0.713 76 K HN 0.032 nan 8.250 nan 0.000 0.439 77 D N 0.308 120.658 120.400 -0.084 0.000 2.117 77 D HA -0.131 4.510 4.640 0.001 0.000 0.197 77 D C 1.648 177.902 176.300 -0.078 0.000 0.987 77 D CA 0.965 54.902 54.000 -0.105 0.000 0.829 77 D CB -0.287 40.402 40.800 -0.185 0.000 0.961 77 D HN 0.183 nan 8.370 nan 0.000 0.460 78 N N 0.405 119.063 118.700 -0.069 0.000 2.120 78 N HA -0.098 4.643 4.740 0.001 0.000 0.188 78 N C 1.668 177.159 175.510 -0.031 0.000 1.024 78 N CA 1.298 54.321 53.050 -0.045 0.000 0.852 78 N CB -0.465 38.002 38.487 -0.032 0.000 1.003 78 N HN 0.136 nan 8.380 nan 0.000 0.424 79 A N 1.497 124.301 122.820 -0.026 0.000 1.877 79 A HA -0.148 4.173 4.320 0.001 0.000 0.216 79 A C 2.084 179.656 177.584 -0.020 0.000 1.186 79 A CA 1.445 53.471 52.037 -0.018 0.000 0.620 79 A CB -0.604 18.389 19.000 -0.013 0.000 0.822 79 A HN 0.233 nan 8.150 nan 0.000 0.443 80 N N 0.351 119.036 118.700 -0.025 0.000 2.104 80 N HA -0.177 4.564 4.740 0.001 0.000 0.190 80 N C 1.735 177.230 175.510 -0.025 0.000 1.024 80 N CA 1.396 54.431 53.050 -0.025 0.000 0.853 80 N CB -0.647 37.822 38.487 -0.031 0.000 1.008 80 N HN 0.671 nan 8.380 nan 0.000 0.424 81 N N 1.268 119.949 118.700 -0.031 0.000 2.084 81 N HA -0.106 4.635 4.740 0.001 0.000 0.190 81 N C 1.822 177.320 175.510 -0.020 0.000 1.030 81 N CA 0.732 53.765 53.050 -0.028 0.000 0.849 81 N CB -0.150 38.317 38.487 -0.033 0.000 1.012 81 N HN 0.210 nan 8.380 nan 0.000 0.423 82 L N 0.736 121.948 121.223 -0.018 0.000 2.191 82 L HA -0.101 4.240 4.340 0.001 0.000 0.212 82 L C 1.542 178.405 176.870 -0.011 0.000 1.103 82 L CA 1.136 55.968 54.840 -0.013 0.000 0.769 82 L CB -0.170 41.882 42.059 -0.012 0.000 0.908 82 L HN 0.178 nan 8.230 nan 0.000 0.438 83 E N -0.503 119.689 120.200 -0.012 0.000 2.465 83 E HA 0.093 4.444 4.350 0.001 0.000 0.191 83 E C 1.129 177.722 176.600 -0.011 0.000 1.053 83 E CA 0.398 56.792 56.400 -0.010 0.000 0.869 83 E CB 0.309 30.003 29.700 -0.010 0.000 0.977 83 E HN 0.439 nan 8.360 nan 0.000 0.483 84 G N 2.141 110.934 108.800 -0.012 0.000 2.249 84 G HA2 -0.345 3.616 3.960 0.001 0.000 0.273 84 G HA3 -0.345 3.616 3.960 0.001 0.000 0.273 84 G C -0.016 174.877 174.900 -0.012 0.000 1.036 84 G CA 0.374 45.467 45.100 -0.012 0.000 0.824 84 G HN 0.159 nan 8.290 nan 0.000 0.504 85 R N -0.368 120.123 120.500 -0.015 0.000 2.828 85 R HA 0.535 4.875 4.340 0.001 0.000 0.264 85 R C -2.444 173.845 176.300 -0.019 0.000 1.022 85 R CA -2.190 53.901 56.100 -0.015 0.000 1.021 85 R CB 0.924 31.215 30.300 -0.015 0.000 1.163 85 R HN 0.012 nan 8.270 nan 0.000 0.494 86 P HA -0.050 nan 4.420 nan 0.000 0.261 86 P C -1.195 176.087 177.300 -0.030 0.000 1.173 86 P CA 0.454 63.540 63.100 -0.022 0.000 0.760 86 P CB 0.573 32.262 31.700 -0.018 0.000 0.783 87 A N 2.242 125.038 122.820 -0.039 0.000 3.030 87 A HA 0.390 4.711 4.320 0.001 0.000 0.335 87 A C 0.762 178.303 177.584 -0.071 0.000 1.089 87 A CA -0.196 51.807 52.037 -0.057 0.000 0.807 87 A CB -0.187 18.775 19.000 -0.064 0.000 1.099 87 A HN 0.489 nan 8.150 nan 0.000 0.474 88 T N -2.515 112.003 114.554 -0.060 0.000 3.134 88 T HA 0.233 4.583 4.350 0.001 0.000 0.260 88 T C 1.532 176.190 174.700 -0.071 0.000 1.027 88 T CA 0.836 62.902 62.100 -0.058 0.000 0.913 88 T CB 0.453 69.302 68.868 -0.031 0.000 1.046 88 T HN 0.535 nan 8.240 nan 0.000 0.553 89 G N 2.689 111.429 108.800 -0.099 0.000 2.446 89 G HA2 -0.181 3.779 3.960 0.001 0.000 0.217 89 G HA3 -0.181 3.779 3.960 0.001 0.000 0.217 89 G C 1.573 176.388 174.900 -0.142 0.000 1.168 89 G CA 0.587 45.630 45.100 -0.095 0.000 0.771 89 G HN 0.545 nan 8.290 nan 0.000 0.551 90 K N -0.046 120.151 120.400 -0.339 0.000 2.057 90 K HA 0.056 4.376 4.320 0.001 0.000 0.206 90 K C 2.454 179.002 176.600 -0.088 0.000 1.050 90 K CA 0.853 56.837 56.287 -0.505 0.000 0.935 90 K CB -0.260 31.741 32.500 -0.830 0.000 0.715 90 K HN 0.316 nan 8.250 nan 0.000 0.439 91 I N 1.669 122.198 120.570 -0.069 0.000 2.151 91 I HA -0.290 3.881 4.170 0.001 0.000 0.243 91 I C 2.270 178.412 176.117 0.041 0.000 1.080 91 I CA 1.390 62.693 61.300 0.005 0.000 1.339 91 I CB -0.160 37.833 38.000 -0.010 0.000 1.039 91 I HN 0.173 nan 8.210 nan 0.000 0.409 92 E N 0.160 120.378 120.200 0.031 0.000 2.285 92 E HA -0.060 4.290 4.350 0.001 0.000 0.194 92 E C 1.335 177.984 176.600 0.082 0.000 0.997 92 E CA 0.689 57.116 56.400 0.046 0.000 0.845 92 E CB -0.161 29.556 29.700 0.029 0.000 0.782 92 E HN 0.585 nan 8.360 nan 0.000 0.491 93 N N 0.242 119.023 118.700 0.135 0.000 2.227 93 N HA -0.026 4.715 4.740 0.001 0.000 0.196 93 N C 1.783 177.444 175.510 0.250 0.000 1.142 93 N CA 0.081 53.248 53.050 0.194 0.000 0.887 93 N CB 0.856 39.501 38.487 0.263 0.000 1.022 93 N HN -0.054 nan 8.380 nan 0.000 0.500 94 V N 2.141 122.242 119.914 0.311 0.000 2.324 94 V HA -0.270 3.851 4.120 0.001 0.000 0.250 94 V C 2.344 178.519 176.094 0.135 0.000 1.060 94 V CA 2.171 64.663 62.300 0.319 0.000 1.042 94 V CB -0.159 31.868 31.823 0.340 0.000 0.650 94 V HN 0.314 nan 8.190 nan 0.000 0.450 95 E N -0.579 119.681 120.200 0.100 0.000 2.028 95 E HA -0.256 4.095 4.350 0.001 0.000 0.191 95 E C 2.168 178.789 176.600 0.035 0.000 0.988 95 E CA 1.719 58.153 56.400 0.057 0.000 0.799 95 E CB -0.268 29.461 29.700 0.047 0.000 0.755 95 E HN 0.768 nan 8.360 nan 0.000 0.447 96 E N 0.388 120.613 120.200 0.041 0.000 2.077 96 E HA -0.181 4.170 4.350 0.001 0.000 0.193 96 E C 2.255 178.855 176.600 0.001 0.000 0.989 96 E CA 1.165 57.579 56.400 0.023 0.000 0.800 96 E CB -0.084 29.636 29.700 0.033 0.000 0.746 96 E HN 0.406 nan 8.360 nan 0.000 0.452 97 I N 0.839 121.407 120.570 -0.004 0.000 2.226 97 I HA -0.265 3.906 4.170 0.001 0.000 0.245 97 I C 2.367 178.423 176.117 -0.101 0.000 1.100 97 I CA 0.840 62.092 61.300 -0.080 0.000 1.374 97 I CB -0.237 37.668 38.000 -0.159 0.000 1.057 97 I HN 0.031 nan 8.210 nan 0.000 0.413 98 S N 0.460 116.121 115.700 -0.066 0.000 2.382 98 S HA -0.197 4.274 4.470 0.001 0.000 0.228 98 S C 1.553 176.129 174.600 -0.039 0.000 1.027 98 S CA 1.352 59.520 58.200 -0.053 0.000 0.991 98 S CB -0.324 62.866 63.200 -0.016 0.000 0.823 98 S HN 0.432 nan 8.310 nan 0.000 0.469 99 D N 1.495 121.880 120.400 -0.025 0.000 2.104 99 D HA -0.082 4.558 4.640 0.001 0.000 0.194 99 D C 1.842 178.124 176.300 -0.030 0.000 0.994 99 D CA 0.998 54.986 54.000 -0.020 0.000 0.830 99 D CB -0.361 40.433 40.800 -0.010 0.000 0.959 99 D HN 0.389 nan 8.370 nan 0.000 0.452 100 I N 0.549 121.095 120.570 -0.040 0.000 2.202 100 I HA -0.222 3.949 4.170 0.001 0.000 0.242 100 I C 2.499 178.581 176.117 -0.058 0.000 1.091 100 I CA 0.616 61.889 61.300 -0.046 0.000 1.368 100 I CB -0.327 37.641 38.000 -0.052 0.000 1.058 100 I HN -0.037 nan 8.210 nan 0.000 0.410 101 L N -0.033 121.144 121.223 -0.078 0.000 2.081 101 L HA -0.234 4.107 4.340 0.001 0.000 0.212 101 L C 2.327 179.161 176.870 -0.059 0.000 1.080 101 L CA 1.572 56.362 54.840 -0.084 0.000 0.754 101 L CB -0.384 41.611 42.059 -0.106 0.000 0.893 101 L HN 0.335 nan 8.230 nan 0.000 0.433 102 M N -1.250 118.323 119.600 -0.045 0.000 2.494 102 M HA 0.034 4.515 4.480 0.001 0.000 0.232 102 M C 0.808 177.091 176.300 -0.028 0.000 1.137 102 M CA -0.056 55.225 55.300 -0.032 0.000 1.012 102 M CB 0.300 32.886 32.600 -0.023 0.000 1.567 102 M HN 0.038 nan 8.290 nan 0.000 0.486 103 S N 0.821 116.502 115.700 -0.032 0.000 2.455 103 S HA 0.131 4.602 4.470 0.001 0.000 0.278 103 S C 0.984 175.568 174.600 -0.026 0.000 1.216 103 S CA -0.253 57.931 58.200 -0.026 0.000 1.055 103 S CB 0.726 63.910 63.200 -0.026 0.000 0.939 103 S HN 0.319 nan 8.310 nan 0.000 0.494 104 K N 4.117 124.505 120.400 -0.021 0.000 2.032 104 K HA -0.125 4.196 4.320 0.001 0.000 0.209 104 K C 2.286 178.874 176.600 -0.021 0.000 1.048 104 K CA 1.681 57.956 56.287 -0.021 0.000 0.927 104 K CB -0.379 32.112 32.500 -0.015 0.000 0.712 104 K HN 0.767 nan 8.250 nan 0.000 0.441 105 A N 0.726 123.535 122.820 -0.018 0.000 2.076 105 A HA -0.121 4.199 4.320 0.001 0.000 0.220 105 A C 1.870 179.441 177.584 -0.021 0.000 1.160 105 A CA 1.281 53.309 52.037 -0.016 0.000 0.653 105 A CB -0.464 18.528 19.000 -0.013 0.000 0.801 105 A HN 0.211 nan 8.150 nan 0.000 0.455 106 L N -1.107 120.099 121.223 -0.027 0.000 2.554 106 L HA -0.031 4.310 4.340 0.001 0.000 0.225 106 L C 2.337 179.181 176.870 -0.043 0.000 1.104 106 L CA -0.003 54.817 54.840 -0.033 0.000 0.866 106 L CB -0.274 41.763 42.059 -0.037 0.000 1.047 106 L HN 0.299 nan 8.230 nan 0.000 0.468 107 Q N 0.600 120.374 119.800 -0.044 0.000 2.045 107 Q HA -0.295 4.046 4.340 0.001 0.000 0.206 107 Q C 1.924 177.881 176.000 -0.071 0.000 0.991 107 Q CA 1.895 57.663 55.803 -0.059 0.000 0.851 107 Q CB -0.188 28.519 28.738 -0.052 0.000 0.911 107 Q HN 0.558 nan 8.270 nan 0.000 0.418 108 E N 0.340 120.511 120.200 -0.050 0.000 2.077 108 E HA -0.151 4.199 4.350 0.001 0.000 0.193 108 E C 2.010 178.582 176.600 -0.047 0.000 0.989 108 E CA 1.527 57.903 56.400 -0.041 0.000 0.800 108 E CB 0.113 29.805 29.700 -0.013 0.000 0.746 108 E HN 0.353 nan 8.360 nan 0.000 0.452 109 S N 0.118 115.794 115.700 -0.040 0.000 2.414 109 S HA -0.057 4.414 4.470 0.001 0.000 0.227 109 S C 2.103 176.670 174.600 -0.054 0.000 1.022 109 S CA 0.383 58.562 58.200 -0.036 0.000 0.958 109 S CB -0.435 62.751 63.200 -0.024 0.000 0.797 109 S HN 0.259 nan 8.310 nan 0.000 0.493 110 L N 0.927 122.108 121.223 -0.070 0.000 1.989 110 L HA -0.094 4.246 4.340 0.001 0.000 0.211 110 L C 2.709 179.503 176.870 -0.126 0.000 1.071 110 L CA 1.554 56.341 54.840 -0.088 0.000 0.749 110 L CB -0.773 41.230 42.059 -0.093 0.000 0.890 110 L HN 0.304 nan 8.230 nan 0.000 0.431 111 L N -0.606 120.507 121.223 -0.183 0.000 2.046 111 L HA -0.244 4.096 4.340 0.001 0.000 0.208 111 L C 2.261 178.946 176.870 -0.308 0.000 1.077 111 L CA 1.139 55.766 54.840 -0.356 0.000 0.747 111 L CB -0.686 41.086 42.059 -0.479 0.000 0.896 111 L HN 0.273 nan 8.230 nan 0.000 0.432 112 D N 0.107 120.430 120.400 -0.128 0.000 2.144 112 D HA -0.204 4.437 4.640 0.001 0.000 0.199 112 D C 1.901 178.223 176.300 0.037 0.000 0.984 112 D CA 1.387 55.400 54.000 0.022 0.000 0.834 112 D CB -0.028 40.786 40.800 0.024 0.000 0.955 112 D HN 0.578 nan 8.370 nan 0.000 0.465 113 E N -0.506 119.687 120.200 -0.011 0.000 2.489 113 E HA 0.169 4.520 4.350 0.001 0.000 0.193 113 E C 0.898 177.498 176.600 -0.000 0.000 1.057 113 E CA 0.557 56.956 56.400 -0.001 0.000 0.866 113 E CB -0.017 29.675 29.700 -0.014 0.000 0.916 113 E HN 0.105 nan 8.360 nan 0.000 0.500 114 G N 1.612 110.409 108.800 -0.005 0.000 2.142 114 G HA2 -0.276 3.685 3.960 0.001 0.000 0.225 114 G HA3 -0.276 3.685 3.960 0.001 0.000 0.225 114 G C 0.507 175.392 174.900 -0.025 0.000 1.015 114 G CA 0.177 45.285 45.100 0.012 0.000 0.716 114 G HN 0.365 nan 8.290 nan 0.000 0.508 115 I N 0.308 120.839 120.570 -0.065 0.000 2.530 115 I HA -0.050 4.121 4.170 0.001 0.000 0.257 115 I C 2.546 178.617 176.117 -0.077 0.000 1.179 115 I CA 1.424 62.675 61.300 -0.081 0.000 1.440 115 I CB -0.096 37.839 38.000 -0.107 0.000 1.087 115 I HN 0.460 nan 8.210 nan 0.000 0.440 116 L N -0.287 120.897 121.223 -0.066 0.000 2.131 116 L HA -0.225 4.116 4.340 0.001 0.000 0.210 116 L C 1.975 178.839 176.870 -0.011 0.000 1.092 116 L CA 1.083 55.896 54.840 -0.044 0.000 0.759 116 L CB -0.933 41.096 42.059 -0.050 0.000 0.903 116 L HN 0.226 nan 8.230 nan 0.000 0.435 117 D N 0.118 120.520 120.400 0.002 0.000 2.123 117 D HA -0.191 4.450 4.640 0.001 0.000 0.196 117 D C 2.116 178.440 176.300 0.041 0.000 0.992 117 D CA 1.166 55.181 54.000 0.026 0.000 0.833 117 D CB -0.031 40.786 40.800 0.028 0.000 0.954 117 D HN 0.279 nan 8.370 nan 0.000 0.455 118 E N 0.117 120.322 120.200 0.008 0.000 2.072 118 E HA 0.016 4.366 4.350 0.001 0.000 0.190 118 E C 2.276 178.864 176.600 -0.020 0.000 0.982 118 E CA 0.194 56.599 56.400 0.008 0.000 0.803 118 E CB -0.177 29.474 29.700 -0.082 0.000 0.755 118 E HN 0.305 nan 8.360 nan 0.000 0.453 119 I N 0.936 121.459 120.570 -0.079 0.000 2.286 119 I HA -0.286 3.885 4.170 0.001 0.000 0.248 119 I C 2.396 178.563 176.117 0.083 0.000 1.115 119 I CA 1.114 62.378 61.300 -0.059 0.000 1.392 119 I CB -0.190 37.774 38.000 -0.061 0.000 1.065 119 I HN 0.074 nan 8.210 nan 0.000 0.418 120 K N 1.238 121.684 120.400 0.077 0.000 2.032 120 K HA -0.181 4.140 4.320 0.001 0.000 0.209 120 K C 2.133 178.823 176.600 0.150 0.000 1.048 120 K CA 1.825 58.171 56.287 0.098 0.000 0.927 120 K CB -0.477 32.069 32.500 0.077 0.000 0.712 120 K HN 0.361 nan 8.250 nan 0.000 0.441 121 G N 0.269 109.178 108.800 0.180 0.000 2.422 121 G HA2 -0.234 3.727 3.960 0.001 0.000 0.218 121 G HA3 -0.234 3.727 3.960 0.001 0.000 0.218 121 G C 0.901 175.972 174.900 0.286 0.000 1.146 121 G CA 0.673 45.901 45.100 0.212 0.000 0.769 121 G HN 0.394 nan 8.290 nan 0.000 0.547 122 W N 0.592 121.918 121.300 0.043 0.000 2.392 122 W HA 0.162 4.822 4.660 0.001 0.000 0.279 122 W C 2.354 178.919 176.519 0.077 0.000 1.225 122 W CA 0.321 57.697 57.345 0.051 0.000 1.233 122 W CB -0.437 29.047 29.460 0.041 0.000 1.122 122 W HN 0.131 nan 8.180 nan 0.000 0.561 123 L N -0.671 120.724 121.223 0.287 0.000 2.509 123 L HA 0.070 4.411 4.340 0.001 0.000 0.222 123 L C 0.980 178.028 176.870 0.296 0.000 1.123 123 L CA 0.337 55.319 54.840 0.237 0.000 0.856 123 L CB -0.402 41.674 42.059 0.028 0.000 0.985 123 L HN -0.197 nan 8.230 nan 0.000 0.456 124 E N 0.394 120.723 120.200 0.215 0.000 2.374 124 E HA 0.161 4.512 4.350 0.001 0.000 0.260 124 E C -2.146 174.544 176.600 0.151 0.000 1.101 124 E CA -1.996 54.516 56.400 0.187 0.000 0.907 124 E CB 0.463 30.235 29.700 0.120 0.000 1.014 124 E HN -0.088 nan 8.360 nan 0.000 0.427 125 P HA -0.031 nan 4.420 nan 0.000 0.269 125 P C -0.523 176.797 177.300 0.033 0.000 1.215 125 P CA 0.268 63.408 63.100 0.067 0.000 0.780 125 P CB 0.433 32.144 31.700 0.019 0.000 0.898 126 L N 3.717 124.950 121.223 0.017 0.000 2.475 126 L HA 0.164 4.505 4.340 0.001 0.000 0.253 126 L C -1.134 175.732 176.870 -0.007 0.000 1.198 126 L CA -1.656 53.181 54.840 -0.005 0.000 0.814 126 L CB -0.339 41.711 42.059 -0.016 0.000 1.134 126 L HN 0.273 nan 8.230 nan 0.000 0.478 127 P HA -0.172 nan 4.420 nan 0.000 0.218 127 P C 0.580 177.874 177.300 -0.010 0.000 1.148 127 P CA 1.201 64.294 63.100 -0.011 0.000 0.822 127 P CB -0.047 31.645 31.700 -0.013 0.000 0.784 128 D N -0.973 119.421 120.400 -0.010 0.000 2.352 128 D HA -0.068 4.573 4.640 0.001 0.000 0.232 128 D C 0.527 176.824 176.300 -0.006 0.000 1.055 128 D CA 0.178 54.172 54.000 -0.009 0.000 0.891 128 D CB -0.659 40.135 40.800 -0.009 0.000 0.897 128 D HN 0.104 nan 8.370 nan 0.000 0.529 129 K N -1.203 119.194 120.400 -0.006 0.000 3.553 129 K HA -0.190 4.131 4.320 0.001 0.000 0.303 129 K C 0.264 176.869 176.600 0.008 0.000 1.327 129 K CA 0.999 57.284 56.287 -0.004 0.000 0.983 129 K CB -2.296 30.200 32.500 -0.007 0.000 1.275 129 K HN 0.446 nan 8.250 nan 0.000 0.453 130 S N 0.611 116.314 115.700 0.006 0.000 2.589 130 S HA 0.448 4.919 4.470 0.001 0.000 0.265 130 S C 0.582 175.193 174.600 0.018 0.000 1.342 130 S CA -0.721 57.484 58.200 0.008 0.000 1.005 130 S CB 0.799 63.998 63.200 -0.002 0.000 0.909 130 S HN 0.109 nan 8.310 nan 0.000 0.555 131 M N 1.602 121.211 119.600 0.016 0.000 2.359 131 M HA 0.478 4.959 4.480 0.001 0.000 0.322 131 M C -2.342 173.975 176.300 0.028 0.000 1.166 131 M CA -2.677 52.640 55.300 0.029 0.000 1.067 131 M CB -0.419 32.166 32.600 -0.025 0.000 1.523 131 M HN 0.482 nan 8.290 nan 0.000 0.467 132 P HA -0.018 nan 4.420 nan 0.000 0.268 132 P C -0.147 177.179 177.300 0.042 0.000 1.208 132 P CA -0.116 63.014 63.100 0.050 0.000 0.777 132 P CB 0.161 31.924 31.700 0.105 0.000 0.875 133 N N 1.640 120.354 118.700 0.023 0.000 2.294 133 N HA -0.117 4.624 4.740 0.001 0.000 0.248 133 N C 1.290 176.827 175.510 0.046 0.000 1.242 133 N CA -0.166 52.897 53.050 0.022 0.000 0.848 133 N CB 0.313 38.808 38.487 0.014 0.000 1.084 133 N HN 0.242 nan 8.380 nan 0.000 0.457 134 I N 4.657 125.245 120.570 0.031 0.000 2.185 134 I HA -0.296 3.874 4.170 0.001 0.000 0.246 134 I C 1.999 178.151 176.117 0.058 0.000 1.088 134 I CA 1.806 63.128 61.300 0.036 0.000 1.347 134 I CB -0.086 37.922 38.000 0.013 0.000 1.041 134 I HN 0.644 nan 8.210 nan 0.000 0.415 135 K N -0.042 120.390 120.400 0.054 0.000 2.147 135 K HA -0.130 4.191 4.320 0.001 0.000 0.205 135 K C 2.050 178.707 176.600 0.095 0.000 1.049 135 K CA 1.835 58.161 56.287 0.064 0.000 0.936 135 K CB -0.268 32.264 32.500 0.054 0.000 0.722 135 K HN 0.402 nan 8.250 nan 0.000 0.446 136 I N 0.733 121.374 120.570 0.118 0.000 2.252 136 I HA -0.248 3.923 4.170 0.001 0.000 0.245 136 I C 2.320 178.548 176.117 0.184 0.000 1.102 136 I CA 1.136 62.542 61.300 0.176 0.000 1.385 136 I CB -0.191 37.924 38.000 0.191 0.000 1.064 136 I HN 0.090 nan 8.210 nan 0.000 0.414 137 R N 1.069 121.683 120.500 0.190 0.000 2.083 137 R HA -0.177 4.164 4.340 0.001 0.000 0.237 137 R C 2.303 178.705 176.300 0.170 0.000 1.137 137 R CA 1.441 57.698 56.100 0.262 0.000 0.951 137 R CB -0.430 30.048 30.300 0.297 0.000 0.851 137 R HN 0.379 nan 8.270 nan 0.000 0.434 138 K N 0.310 120.780 120.400 0.115 0.000 2.057 138 K HA -0.087 4.233 4.320 0.001 0.000 0.206 138 K C 2.293 178.929 176.600 0.059 0.000 1.050 138 K CA 1.116 57.447 56.287 0.073 0.000 0.935 138 K CB -0.095 32.435 32.500 0.050 0.000 0.715 138 K HN 0.143 nan 8.250 nan 0.000 0.439 139 R N 0.728 121.270 120.500 0.070 0.000 2.075 139 R HA -0.032 4.308 4.340 0.001 0.000 0.232 139 R C 2.359 178.686 176.300 0.045 0.000 1.126 139 R CA 1.094 57.227 56.100 0.055 0.000 0.963 139 R CB -0.296 30.046 30.300 0.069 0.000 0.858 139 R HN 0.172 nan 8.270 nan 0.000 0.435 140 L N 0.544 121.806 121.223 0.066 0.000 2.156 140 L HA -0.104 4.236 4.340 0.001 0.000 0.208 140 L C 2.337 179.217 176.870 0.018 0.000 1.095 140 L CA 0.766 55.631 54.840 0.042 0.000 0.770 140 L CB -0.341 41.763 42.059 0.076 0.000 0.914 140 L HN 0.190 nan 8.230 nan 0.000 0.439 141 L N -0.364 120.866 121.223 0.012 0.000 2.017 141 L HA -0.231 4.110 4.340 0.001 0.000 0.208 141 L C 2.262 179.118 176.870 -0.023 0.000 1.073 141 L CA 1.161 55.986 54.840 -0.026 0.000 0.745 141 L CB -0.578 41.463 42.059 -0.030 0.000 0.894 141 L HN 0.254 nan 8.230 nan 0.000 0.432 142 D N -0.279 120.117 120.400 -0.006 0.000 2.104 142 D HA -0.159 4.481 4.640 0.001 0.000 0.194 142 D C 2.348 178.646 176.300 -0.003 0.000 0.994 142 D CA 1.160 55.154 54.000 -0.009 0.000 0.830 142 D CB -0.313 40.486 40.800 -0.001 0.000 0.959 142 D HN 0.051 nan 8.370 nan 0.000 0.452 143 V N 1.218 121.133 119.914 0.002 0.000 2.250 143 V HA -0.276 3.844 4.120 0.001 0.000 0.250 143 V C 2.687 178.796 176.094 0.026 0.000 1.060 143 V CA 1.425 63.726 62.300 0.001 0.000 1.030 143 V CB -0.579 31.235 31.823 -0.016 0.000 0.643 143 V HN 0.237 nan 8.190 nan 0.000 0.445 144 L N -0.435 120.819 121.223 0.051 0.000 2.083 144 L HA -0.219 4.122 4.340 0.001 0.000 0.209 144 L C 2.585 179.543 176.870 0.147 0.000 1.083 144 L CA 1.899 56.828 54.840 0.149 0.000 0.752 144 L CB -0.599 41.587 42.059 0.213 0.000 0.899 144 L HN 0.345 nan 8.230 nan 0.000 0.433 145 K N -0.097 120.321 120.400 0.030 0.000 2.148 145 K HA -0.162 4.159 4.320 0.001 0.000 0.204 145 K C 2.079 178.696 176.600 0.029 0.000 1.050 145 K CA 1.732 58.015 56.287 -0.007 0.000 0.942 145 K CB 0.048 32.512 32.500 -0.059 0.000 0.724 145 K HN 0.411 nan 8.250 nan 0.000 0.446 146 T N -1.433 113.136 114.554 0.026 0.000 3.014 146 T HA 0.100 4.451 4.350 0.001 0.000 0.263 146 T C 1.005 175.717 174.700 0.021 0.000 1.078 146 T CA -0.035 62.075 62.100 0.016 0.000 1.135 146 T CB -0.048 68.822 68.868 0.002 0.000 0.895 146 T HN 0.004 nan 8.240 nan 0.000 0.480 147 M N 1.856 121.479 119.600 0.038 0.000 2.238 147 M HA 0.272 4.753 4.480 0.001 0.000 0.347 147 M C -0.068 176.244 176.300 0.020 0.000 1.173 147 M CA -0.020 55.289 55.300 0.015 0.000 1.147 147 M CB 0.751 33.356 32.600 0.009 0.000 1.547 147 M HN -0.027 nan 8.290 nan 0.000 0.455 148 K N 4.171 124.545 120.400 -0.043 0.000 2.250 148 K HA 0.444 4.765 4.320 0.001 0.000 0.285 148 K C -0.992 175.500 176.600 -0.179 0.000 1.097 148 K CA 0.060 56.288 56.287 -0.099 0.000 0.913 148 K CB 0.195 32.614 32.500 -0.135 0.000 1.179 148 K HN 0.562 nan 8.250 nan 0.000 0.462 149 I N 3.878 124.359 120.570 -0.149 0.000 2.355 149 I HA 0.159 4.329 4.170 0.001 0.000 0.288 149 I C 0.368 176.365 176.117 -0.200 0.000 0.999 149 I CA -0.890 60.297 61.300 -0.189 0.000 1.163 149 I CB 0.850 38.713 38.000 -0.228 0.000 1.316 149 I HN 0.465 nan 8.210 nan 0.000 0.454 150 H N 5.602 124.655 119.070 -0.028 0.000 2.679 150 H HA 0.185 4.742 4.556 0.001 0.000 0.369 150 H C 0.908 176.183 175.328 -0.088 0.000 1.178 150 H CA 0.116 56.146 56.048 -0.029 0.000 1.419 150 H CB 1.135 30.908 29.762 0.019 0.000 1.458 150 H HN 0.524 nan 8.280 nan 0.000 0.605 151 K N 1.538 121.975 120.400 0.062 0.000 2.049 151 K HA -0.283 4.037 4.320 0.001 0.000 0.219 151 K C 1.744 178.298 176.600 -0.077 0.000 1.056 151 K CA 2.382 58.643 56.287 -0.043 0.000 0.946 151 K CB -0.042 32.428 32.500 -0.051 0.000 0.723 151 K HN 0.535 nan 8.250 nan 0.000 0.453 152 E N -0.233 119.920 120.200 -0.079 0.000 2.110 152 E HA -0.154 4.197 4.350 0.001 0.000 0.193 152 E C 2.008 178.499 176.600 -0.182 0.000 0.988 152 E CA 1.073 57.385 56.400 -0.147 0.000 0.804 152 E CB -0.163 29.417 29.700 -0.200 0.000 0.745 152 E HN 0.351 nan 8.360 nan 0.000 0.458 153 H N -0.136 118.890 119.070 -0.073 0.000 2.457 153 H HA -0.004 4.553 4.556 0.001 0.000 0.294 153 H C 2.045 177.282 175.328 -0.152 0.000 1.064 153 H CA 0.978 56.969 56.048 -0.095 0.000 1.330 153 H CB 0.010 29.721 29.762 -0.085 0.000 1.395 153 H HN 0.181 nan 8.280 nan 0.000 0.541 154 L N -0.394 120.759 121.223 -0.117 0.000 2.072 154 L HA -0.118 4.222 4.340 0.001 0.000 0.205 154 L C 2.657 179.457 176.870 -0.117 0.000 1.079 154 L CA 0.459 55.164 54.840 -0.224 0.000 0.752 154 L CB -0.350 41.479 42.059 -0.385 0.000 0.906 154 L HN 0.026 nan 8.230 nan 0.000 0.436 155 V N 0.162 120.019 119.914 -0.095 0.000 2.255 155 V HA -0.313 3.808 4.120 0.001 0.000 0.247 155 V C 2.773 178.836 176.094 -0.051 0.000 1.051 155 V CA 2.571 64.832 62.300 -0.065 0.000 1.018 155 V CB -1.043 30.738 31.823 -0.071 0.000 0.641 155 V HN 0.682 nan 8.190 nan 0.000 0.445 156 T N -1.351 113.167 114.554 -0.061 0.000 2.904 156 T HA -0.144 4.207 4.350 0.001 0.000 0.267 156 T C 1.945 176.639 174.700 -0.011 0.000 1.059 156 T CA 1.566 63.640 62.100 -0.043 0.000 1.137 156 T CB -0.459 68.369 68.868 -0.067 0.000 0.879 156 T HN 0.606 nan 8.240 nan 0.000 0.467 157 S N 0.945 116.644 115.700 -0.002 0.000 2.414 157 S HA 0.331 4.801 4.470 0.001 0.000 0.227 157 S C 2.230 176.836 174.600 0.011 0.000 1.022 157 S CA 0.845 59.050 58.200 0.008 0.000 0.958 157 S CB -0.967 62.236 63.200 0.005 0.000 0.797 157 S HN 1.309 nan 8.310 nan 0.000 0.493 158 G N 0.307 109.109 108.800 0.004 0.000 2.179 158 G HA2 -0.320 3.640 3.960 0.001 0.000 0.260 158 G HA3 -0.320 3.640 3.960 0.001 0.000 0.260 158 G C 0.832 175.765 174.900 0.055 0.000 0.977 158 G CA 0.507 45.625 45.100 0.030 0.000 0.641 158 G HN 0.937 nan 8.290 nan 0.000 0.533 159 V N 1.350 121.286 119.914 0.037 0.000 2.469 159 V HA 0.058 4.179 4.120 0.001 0.000 0.251 159 V C 2.824 179.026 176.094 0.180 0.000 1.064 159 V CA 3.099 65.448 62.300 0.081 0.000 1.066 159 V CB -0.736 31.118 31.823 0.052 0.000 0.667 159 V HN 0.947 nan 8.190 nan 0.000 0.461 160 G N -0.539 108.363 108.800 0.170 0.000 2.475 160 G HA2 -0.293 3.668 3.960 0.001 0.000 0.220 160 G HA3 -0.293 3.668 3.960 0.001 0.000 0.220 160 G C 1.609 176.688 174.900 0.300 0.000 1.125 160 G CA 1.094 46.392 45.100 0.331 0.000 0.755 160 G HN 0.557 nan 8.290 nan 0.000 0.565 161 K N -0.616 119.912 120.400 0.212 0.000 2.103 161 K HA 0.071 4.391 4.320 0.001 0.000 0.204 161 K C 2.277 179.052 176.600 0.293 0.000 1.052 161 K CA 0.755 57.182 56.287 0.235 0.000 0.945 161 K CB -0.130 32.462 32.500 0.154 0.000 0.722 161 K HN 0.307 nan 8.250 nan 0.000 0.443 162 I N 0.721 121.427 120.570 0.227 0.000 2.353 162 I HA -0.182 3.989 4.170 0.001 0.000 0.248 162 I C 1.760 177.989 176.117 0.187 0.000 1.119 162 I CA 1.051 62.497 61.300 0.244 0.000 1.417 162 I CB 0.061 38.148 38.000 0.146 0.000 1.078 162 I HN -0.149 nan 8.210 nan 0.000 0.421 163 V N 0.085 120.062 119.914 0.105 0.000 2.343 163 V HA -0.336 3.784 4.120 0.001 0.000 0.247 163 V C 2.321 178.508 176.094 0.155 0.000 1.051 163 V CA 2.337 64.656 62.300 0.033 0.000 1.036 163 V CB -1.121 30.754 31.823 0.086 0.000 0.654 163 V HN 0.576 nan 8.190 nan 0.000 0.451 164 Y N -0.028 120.370 120.300 0.163 0.000 2.165 164 Y HA -0.334 4.216 4.550 0.001 0.000 0.286 164 Y C 2.280 178.295 175.900 0.193 0.000 1.155 164 Y CA 2.253 60.447 58.100 0.158 0.000 1.164 164 Y CB -0.344 38.215 38.460 0.165 0.000 0.978 164 Y HN 0.284 nan 8.280 nan 0.000 0.513 165 F N -0.385 119.633 119.950 0.113 0.000 2.134 165 F HA -0.268 4.259 4.527 0.001 0.000 0.299 165 F C 1.730 177.582 175.800 0.086 0.000 1.097 165 F CA 1.487 59.530 58.000 0.072 0.000 1.264 165 F CB -1.005 38.105 39.000 0.183 0.000 1.001 165 F HN 0.084 nan 8.300 nan 0.000 0.479 166 Y N 0.701 120.858 120.300 -0.238 0.000 2.207 166 Y HA -0.212 4.339 4.550 0.001 0.000 0.287 166 Y C 3.061 178.750 175.900 -0.352 0.000 1.156 166 Y CA 1.257 59.167 58.100 -0.316 0.000 1.182 166 Y CB -1.500 36.894 38.460 -0.110 0.000 0.979 166 Y HN 0.264 nan 8.280 nan 0.000 0.521 167 S N 0.011 115.610 115.700 -0.168 0.000 2.447 167 S HA -0.112 4.359 4.470 0.001 0.000 0.233 167 S C 1.580 175.989 174.600 -0.318 0.000 1.006 167 S CA 1.255 59.319 58.200 -0.227 0.000 0.957 167 S CB -1.014 62.055 63.200 -0.218 0.000 0.773 167 S HN 0.609 nan 8.310 nan 0.000 0.507 168 I N -1.832 118.473 120.570 -0.442 0.000 4.082 168 I HA 0.397 4.568 4.170 0.001 0.000 0.337 168 I C 0.116 176.010 176.117 -0.372 0.000 1.352 168 I CA -0.655 60.423 61.300 -0.369 0.000 1.097 168 I CB -0.235 37.550 38.000 -0.360 0.000 1.048 168 I HN 0.006 nan 8.210 nan 0.000 0.393 169 N N 4.434 122.788 118.700 -0.577 0.000 2.431 169 N HA 0.164 4.905 4.740 0.001 0.000 0.265 169 N C -1.424 173.898 175.510 -0.313 0.000 1.184 169 N CA -2.156 50.523 53.050 -0.619 0.000 0.943 169 N CB 0.915 38.781 38.487 -1.035 0.000 1.080 169 N HN 0.088 nan 8.380 nan 0.000 0.477 170 P HA -0.062 nan 4.420 nan 0.000 0.226 170 P C 0.146 177.383 177.300 -0.106 0.000 1.153 170 P CA 1.073 64.103 63.100 -0.118 0.000 0.777 170 P CB 0.341 32.001 31.700 -0.066 0.000 0.794 171 K N -0.455 119.877 120.400 -0.114 0.000 2.444 171 K HA 0.051 4.372 4.320 0.001 0.000 0.193 171 K C 0.798 177.325 176.600 -0.123 0.000 1.024 171 K CA 0.005 56.238 56.287 -0.091 0.000 1.077 171 K CB 0.122 32.590 32.500 -0.053 0.000 0.833 171 K HN 0.092 nan 8.250 nan 0.000 0.517 172 E N 1.569 121.663 120.200 -0.177 0.000 2.318 172 E HA 0.050 4.400 4.350 0.001 0.000 0.265 172 E C -0.396 176.125 176.600 -0.133 0.000 1.069 172 E CA -0.451 55.829 56.400 -0.200 0.000 0.893 172 E CB 0.878 30.400 29.700 -0.297 0.000 1.076 172 E HN 0.085 nan 8.360 nan 0.000 0.414 173 S N 2.371 118.005 115.700 -0.109 0.000 2.585 173 S HA 0.110 4.581 4.470 0.001 0.000 0.273 173 S C 0.831 175.388 174.600 -0.071 0.000 1.339 173 S CA -0.180 57.976 58.200 -0.073 0.000 1.028 173 S CB 0.918 64.087 63.200 -0.052 0.000 0.906 173 S HN 0.585 nan 8.310 nan 0.000 0.528 174 K N 0.825 121.191 120.400 -0.057 0.000 2.074 174 K HA -0.188 4.133 4.320 0.001 0.000 0.209 174 K C 2.159 178.732 176.600 -0.046 0.000 1.048 174 K CA 1.913 58.169 56.287 -0.052 0.000 0.926 174 K CB -0.252 32.223 32.500 -0.042 0.000 0.713 174 K HN 0.808 nan 8.250 nan 0.000 0.444 175 E N 0.693 120.871 120.200 -0.036 0.000 2.028 175 E HA -0.141 4.210 4.350 0.001 0.000 0.191 175 E C 1.798 178.385 176.600 -0.022 0.000 0.988 175 E CA 1.228 57.612 56.400 -0.026 0.000 0.799 175 E CB -0.075 29.614 29.700 -0.018 0.000 0.755 175 E HN 0.009 nan 8.360 nan 0.000 0.447 176 V N 0.837 120.740 119.914 -0.018 0.000 2.343 176 V HA -0.196 3.924 4.120 0.001 0.000 0.247 176 V C 2.621 178.716 176.094 0.001 0.000 1.051 176 V CA 2.087 64.393 62.300 0.010 0.000 1.036 176 V CB -0.558 31.273 31.823 0.013 0.000 0.654 176 V HN 0.270 nan 8.190 nan 0.000 0.451 177 R N -0.033 120.439 120.500 -0.048 0.000 2.081 177 R HA -0.148 4.193 4.340 0.001 0.000 0.235 177 R C 2.336 178.599 176.300 -0.062 0.000 1.131 177 R CA 1.550 57.606 56.100 -0.073 0.000 0.960 177 R CB -0.397 29.838 30.300 -0.108 0.000 0.856 177 R HN 0.507 nan 8.270 nan 0.000 0.436 178 A N 0.088 122.876 122.820 -0.053 0.000 1.902 178 A HA -0.141 4.179 4.320 0.001 0.000 0.217 178 A C 2.172 179.722 177.584 -0.056 0.000 1.181 178 A CA 1.927 53.933 52.037 -0.052 0.000 0.623 178 A CB -0.477 18.497 19.000 -0.043 0.000 0.818 178 A HN 0.401 nan 8.150 nan 0.000 0.443 179 S N 0.140 115.812 115.700 -0.047 0.000 2.368 179 S HA -0.043 4.427 4.470 0.001 0.000 0.225 179 S C 2.312 176.855 174.600 -0.094 0.000 1.030 179 S CA 1.213 59.376 58.200 -0.062 0.000 0.999 179 S CB -0.539 62.639 63.200 -0.038 0.000 0.844 179 S HN 0.807 nan 8.310 nan 0.000 0.459 180 A N 1.923 124.706 122.820 -0.063 0.000 1.877 180 A HA -0.129 4.192 4.320 0.001 0.000 0.216 180 A C 2.072 179.586 177.584 -0.117 0.000 1.186 180 A CA 1.548 53.533 52.037 -0.086 0.000 0.620 180 A CB -0.521 18.479 19.000 -0.000 0.000 0.822 180 A HN 0.420 nan 8.150 nan 0.000 0.443 181 K N -0.470 119.875 120.400 -0.092 0.000 2.074 181 K HA -0.163 4.158 4.320 0.001 0.000 0.209 181 K C 2.240 178.783 176.600 -0.095 0.000 1.048 181 K CA 1.329 57.568 56.287 -0.080 0.000 0.926 181 K CB -0.333 32.126 32.500 -0.068 0.000 0.713 181 K HN 0.465 nan 8.250 nan 0.000 0.444 182 A N 0.995 123.747 122.820 -0.114 0.000 1.969 182 A HA -0.100 4.221 4.320 0.001 0.000 0.218 182 A C 2.043 179.499 177.584 -0.213 0.000 1.169 182 A CA 1.024 52.986 52.037 -0.126 0.000 0.635 182 A CB -0.389 18.548 19.000 -0.105 0.000 0.810 182 A HN 0.198 nan 8.150 nan 0.000 0.445 183 L N -0.678 120.352 121.223 -0.321 0.000 2.072 183 L HA -0.123 4.217 4.340 0.001 0.000 0.205 183 L C 2.535 179.023 176.870 -0.637 0.000 1.079 183 L CA 0.909 55.356 54.840 -0.654 0.000 0.752 183 L CB -0.302 41.260 42.059 -0.828 0.000 0.906 183 L HN 0.263 nan 8.230 nan 0.000 0.436 184 V N -0.225 119.518 119.914 -0.284 0.000 2.255 184 V HA -0.378 3.743 4.120 0.001 0.000 0.247 184 V C 2.408 178.516 176.094 0.023 0.000 1.051 184 V CA 1.965 64.254 62.300 -0.018 0.000 1.018 184 V CB -0.566 31.317 31.823 0.100 0.000 0.641 184 V HN 0.511 nan 8.190 nan 0.000 0.445 185 Q N -0.481 119.304 119.800 -0.025 0.000 2.096 185 Q HA -0.257 4.084 4.340 0.001 0.000 0.204 185 Q C 2.429 178.441 176.000 0.021 0.000 0.982 185 Q CA 1.943 57.747 55.803 0.002 0.000 0.850 185 Q CB -0.269 28.458 28.738 -0.019 0.000 0.901 185 Q HN 0.550 nan 8.270 nan 0.000 0.422 186 K N -0.014 120.355 120.400 -0.051 0.000 1.991 186 K HA -0.195 4.126 4.320 0.001 0.000 0.212 186 K C 1.799 178.498 176.600 0.166 0.000 1.049 186 K CA 1.577 57.856 56.287 -0.013 0.000 0.932 186 K CB -0.114 32.295 32.500 -0.151 0.000 0.717 186 K HN 0.260 nan 8.250 nan 0.000 0.441 187 W N 1.222 122.558 121.300 0.060 0.000 2.335 187 W HA -0.126 4.535 4.660 0.001 0.000 0.311 187 W C 2.368 178.961 176.519 0.123 0.000 1.213 187 W CA 1.248 58.641 57.345 0.079 0.000 1.274 187 W CB -1.480 28.025 29.460 0.076 0.000 1.148 187 W HN 0.196 nan 8.180 nan 0.000 0.498 188 T N 1.014 115.777 114.554 0.348 0.000 2.665 188 T HA -0.246 4.104 4.350 0.001 0.000 0.268 188 T C 1.555 176.442 174.700 0.312 0.000 1.035 188 T CA 2.050 64.330 62.100 0.301 0.000 1.151 188 T CB -0.500 68.439 68.868 0.117 0.000 0.862 188 T HN 0.028 nan 8.240 nan 0.000 0.438 189 N N 0.781 119.603 118.700 0.202 0.000 2.223 189 N HA -0.055 4.685 4.740 0.001 0.000 0.185 189 N C 1.882 177.504 175.510 0.187 0.000 1.016 189 N CA 0.934 54.085 53.050 0.169 0.000 0.863 189 N CB -0.182 38.369 38.487 0.106 0.000 0.983 189 N HN 0.578 nan 8.380 nan 0.000 0.429 190 E N -0.390 119.933 120.200 0.205 0.000 2.112 190 E HA -0.020 4.331 4.350 0.001 0.000 0.190 190 E C 1.739 178.428 176.600 0.148 0.000 0.979 190 E CA 0.601 57.104 56.400 0.171 0.000 0.814 190 E CB 0.153 29.963 29.700 0.183 0.000 0.762 190 E HN 0.074 nan 8.360 nan 0.000 0.460 191 V N 0.739 120.762 119.914 0.182 0.000 2.548 191 V HA -0.118 4.002 4.120 0.001 0.000 0.249 191 V C 0.899 176.953 176.094 -0.066 0.000 1.055 191 V CA 1.279 63.611 62.300 0.053 0.000 1.065 191 V CB -0.291 31.573 31.823 0.068 0.000 0.681 191 V HN 0.045 nan 8.190 nan 0.000 0.462 192 F N 0.000 119.980 119.950 0.049 0.000 2.286 192 F HA 0.000 4.528 4.527 0.001 0.000 0.279 192 F CA 0.000 58.022 58.000 0.036 0.000 1.383 192 F CB 0.000 39.021 39.000 0.034 0.000 1.145 192 F HN 0.000 nan 8.300 nan 0.000 0.574