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 3i86_1_B DATA FIRST_RESID 107 DATA SEQUENCE GSVYGRQAIE YVIKRMGSQM GVPYSWGGGS LDGPSKGVGD GANITGFDCS DATA SEQUENCE GLMRYGFAGV GVLIPRFSGD QYNAGRHIPQ DQARRGDLIF YGPGGSQHVT DATA SEQUENCE MYLGNGQMLE ASGSAGKVTV SPVRKPGMTP FLTRIIEY 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 107 G HA2 0.000 nan 3.960 nan 0.000 0.244 107 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 107 G C 0.000 174.917 174.900 0.028 0.000 0.946 107 G CA 0.000 45.113 45.100 0.021 0.000 0.502 108 S N 0.356 116.093 115.700 0.062 0.000 2.525 108 S HA 0.451 4.920 4.470 -0.001 0.000 0.290 108 S C 1.269 175.847 174.600 -0.035 0.000 1.152 108 S CA -0.519 57.704 58.200 0.037 0.000 1.072 108 S CB 1.702 64.967 63.200 0.108 0.000 1.027 108 S HN 0.820 nan 8.310 nan 0.000 0.500 109 V N 4.914 124.690 119.914 -0.231 0.000 3.241 109 V HA -0.035 4.085 4.120 -0.001 0.000 0.269 109 V C 0.254 176.022 176.094 -0.544 0.000 1.151 109 V CA 1.375 63.414 62.300 -0.434 0.000 1.158 109 V CB -0.965 30.485 31.823 -0.621 0.000 0.764 109 V HN 0.922 nan 8.190 nan 0.000 0.508 110 Y N -0.842 119.461 120.300 0.005 0.000 2.557 110 Y HA 0.425 4.974 4.550 -0.001 0.000 0.247 110 Y C 2.099 177.971 175.900 -0.047 0.000 1.164 110 Y CA -0.014 58.069 58.100 -0.029 0.000 1.218 110 Y CB -0.394 38.048 38.460 -0.030 0.000 1.210 110 Y HN 0.116 nan 8.280 nan 0.000 0.529 111 G N 0.617 109.469 108.800 0.087 0.000 2.418 111 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.217 111 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.217 111 G C 1.916 176.668 174.900 -0.248 0.000 1.158 111 G CA 0.582 45.745 45.100 0.104 0.000 0.771 111 G HN 0.189 nan 8.290 nan 0.000 0.545 112 R N 0.068 120.141 120.500 -0.711 0.000 2.092 112 R HA -0.058 4.281 4.340 -0.001 0.000 0.231 112 R C 2.674 178.713 176.300 -0.436 0.000 1.119 112 R CA 1.549 56.953 56.100 -1.161 0.000 0.970 112 R CB -0.235 29.525 30.300 -0.900 0.000 0.864 112 R HN 0.323 nan 8.270 nan 0.000 0.440 113 Q N -0.235 119.442 119.800 -0.206 0.000 2.119 113 Q HA 0.018 4.358 4.340 -0.001 0.000 0.201 113 Q C 1.966 177.948 176.000 -0.030 0.000 0.972 113 Q CA 1.744 57.504 55.803 -0.072 0.000 0.847 113 Q CB -0.301 28.442 28.738 0.008 0.000 0.903 113 Q HN 0.369 nan 8.270 nan 0.000 0.433 114 A N 0.401 123.204 122.820 -0.029 0.000 1.930 114 A HA -0.135 4.184 4.320 -0.001 0.000 0.217 114 A C 1.904 179.496 177.584 0.014 0.000 1.175 114 A CA 1.029 53.066 52.037 0.001 0.000 0.627 114 A CB -0.436 18.584 19.000 0.032 0.000 0.815 114 A HN 0.267 nan 8.150 nan 0.000 0.443 115 I N 0.395 120.950 120.570 -0.025 0.000 2.226 115 I HA -0.160 4.009 4.170 -0.001 0.000 0.245 115 I C 2.286 178.368 176.117 -0.059 0.000 1.100 115 I CA 1.282 62.566 61.300 -0.027 0.000 1.374 115 I CB -1.285 36.739 38.000 0.040 0.000 1.057 115 I HN 0.347 nan 8.210 nan 0.000 0.413 116 E N -0.251 119.911 120.200 -0.064 0.000 2.118 116 E HA -0.272 4.078 4.350 -0.001 0.000 0.195 116 E C 2.126 178.708 176.600 -0.029 0.000 0.992 116 E CA 1.267 57.636 56.400 -0.052 0.000 0.804 116 E CB -0.663 29.008 29.700 -0.049 0.000 0.741 116 E HN 0.604 nan 8.360 nan 0.000 0.458 117 Y N 1.071 121.303 120.300 -0.114 0.000 2.263 117 Y HA -0.184 4.366 4.550 -0.001 0.000 0.292 117 Y C 2.266 178.075 175.900 -0.151 0.000 1.130 117 Y CA 0.951 58.984 58.100 -0.112 0.000 1.179 117 Y CB 0.007 38.408 38.460 -0.098 0.000 0.998 117 Y HN -0.195 nan 8.280 nan 0.000 0.532 118 V N 0.831 120.758 119.914 0.023 0.000 2.233 118 V HA -0.369 3.750 4.120 -0.001 0.000 0.247 118 V C 2.325 178.281 176.094 -0.230 0.000 1.050 118 V CA 2.380 64.569 62.300 -0.185 0.000 1.010 118 V CB -0.699 30.863 31.823 -0.436 0.000 0.637 118 V HN 0.462 nan 8.190 nan 0.000 0.444 119 I N -0.170 120.286 120.570 -0.189 0.000 2.194 119 I HA -0.322 3.847 4.170 -0.001 0.000 0.246 119 I C 2.557 178.587 176.117 -0.145 0.000 1.093 119 I CA 2.007 63.217 61.300 -0.149 0.000 1.355 119 I CB -0.371 37.563 38.000 -0.109 0.000 1.046 119 I HN 0.283 nan 8.210 nan 0.000 0.413 120 K N 1.250 121.544 120.400 -0.176 0.000 2.057 120 K HA -0.199 4.121 4.320 -0.001 0.000 0.206 120 K C 2.253 178.723 176.600 -0.217 0.000 1.050 120 K CA 1.360 57.529 56.287 -0.197 0.000 0.935 120 K CB -0.211 32.136 32.500 -0.255 0.000 0.715 120 K HN 0.094 nan 8.250 nan 0.000 0.439 121 R N 0.025 120.347 120.500 -0.297 0.000 2.073 121 R HA -0.108 4.231 4.340 -0.001 0.000 0.234 121 R C 2.130 178.414 176.300 -0.027 0.000 1.134 121 R CA 2.058 58.021 56.100 -0.229 0.000 0.952 121 R CB -0.206 29.901 30.300 -0.322 0.000 0.850 121 R HN 0.256 nan 8.270 nan 0.000 0.433 122 M N -0.477 119.086 119.600 -0.061 0.000 2.132 122 M HA -0.026 4.454 4.480 -0.001 0.000 0.263 122 M C 2.367 178.641 176.300 -0.043 0.000 1.065 122 M CA 1.680 56.972 55.300 -0.013 0.000 1.122 122 M CB -0.469 32.082 32.600 -0.083 0.000 1.365 122 M HN 0.395 nan 8.290 nan 0.000 0.411 123 G N 0.577 109.340 108.800 -0.063 0.000 2.499 123 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.221 123 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.221 123 G C 1.594 176.472 174.900 -0.037 0.000 1.109 123 G CA 1.329 46.397 45.100 -0.055 0.000 0.749 123 G HN 0.598 nan 8.290 nan 0.000 0.568 124 S N -0.392 115.294 115.700 -0.024 0.000 2.561 124 S HA 0.051 4.521 4.470 -0.001 0.000 0.225 124 S C 1.605 176.211 174.600 0.010 0.000 0.977 124 S CA 0.502 58.699 58.200 -0.005 0.000 0.926 124 S CB 0.105 63.308 63.200 0.004 0.000 0.769 124 S HN 0.344 nan 8.310 nan 0.000 0.533 125 Q N 0.517 120.314 119.800 -0.006 0.000 2.204 125 Q HA 0.371 4.711 4.340 -0.001 0.000 0.209 125 Q C -0.213 175.789 176.000 0.003 0.000 0.861 125 Q CA -0.177 55.623 55.803 -0.005 0.000 0.971 125 Q CB -0.208 28.478 28.738 -0.086 0.000 1.095 125 Q HN 0.543 nan 8.270 nan 0.000 0.486 126 M N 0.634 120.231 119.600 -0.006 0.000 2.269 126 M HA 0.199 4.678 4.480 -0.001 0.000 0.350 126 M C 1.031 177.338 176.300 0.013 0.000 1.429 126 M CA 1.388 56.686 55.300 -0.002 0.000 1.063 126 M CB 0.135 32.729 32.600 -0.010 0.000 1.841 126 M HN 0.499 nan 8.290 nan 0.000 0.455 127 G N 2.962 111.776 108.800 0.023 0.000 2.199 127 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.254 127 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.254 127 G C 0.031 174.958 174.900 0.044 0.000 0.982 127 G CA 0.040 45.157 45.100 0.029 0.000 0.632 127 G HN 0.763 nan 8.290 nan 0.000 0.529 128 V N 3.313 123.264 119.914 0.062 0.000 2.617 128 V HA 0.282 4.402 4.120 -0.001 0.000 0.304 128 V C -1.132 175.020 176.094 0.098 0.000 1.040 128 V CA -0.326 62.023 62.300 0.082 0.000 1.149 128 V CB 0.904 32.820 31.823 0.154 0.000 0.914 128 V HN 0.244 nan 8.190 nan 0.000 0.487 129 P HA 0.037 nan 4.420 nan 0.000 0.268 129 P C -0.747 176.631 177.300 0.130 0.000 1.205 129 P CA -0.082 63.073 63.100 0.091 0.000 0.771 129 P CB 0.223 31.954 31.700 0.051 0.000 0.858 130 Y N 2.240 122.578 120.300 0.063 0.000 2.511 130 Y HA 0.279 4.829 4.550 -0.001 0.000 0.332 130 Y C 0.181 176.130 175.900 0.081 0.000 1.177 130 Y CA 0.654 58.806 58.100 0.087 0.000 1.422 130 Y CB 0.590 39.101 38.460 0.085 0.000 1.271 130 Y HN 0.301 nan 8.280 nan 0.000 0.550 131 S N 7.044 122.343 115.700 -0.669 0.000 2.733 131 S HA 0.154 4.623 4.470 -0.001 0.000 0.294 131 S C -1.554 172.717 174.600 -0.549 0.000 1.149 131 S CA -0.708 57.243 58.200 -0.414 0.000 1.034 131 S CB 0.041 63.105 63.200 -0.226 0.000 1.015 131 S HN 0.758 nan 8.310 nan 0.000 0.486 132 W N 4.937 125.984 121.300 -0.422 0.000 2.443 132 W HA 0.380 5.039 4.660 -0.001 0.000 0.335 132 W C 1.340 177.771 176.519 -0.146 0.000 1.382 132 W CA 1.759 58.992 57.345 -0.186 0.000 1.305 132 W CB -0.120 29.378 29.460 0.063 0.000 1.283 132 W HN 1.233 nan 8.180 nan 0.000 0.567 133 G N 3.737 112.178 108.800 -0.600 0.000 2.153 133 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.252 133 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.252 133 G C 0.404 175.114 174.900 -0.317 0.000 0.994 133 G CA -0.029 44.753 45.100 -0.529 0.000 0.698 133 G HN 1.111 nan 8.290 nan 0.000 0.521 134 G N -0.859 107.762 108.800 -0.298 0.000 2.425 134 G HA2 0.843 4.802 3.960 -0.001 0.000 0.302 134 G HA3 0.843 4.802 3.960 -0.001 0.000 0.302 134 G C 0.466 175.203 174.900 -0.272 0.000 1.159 134 G CA 0.421 45.353 45.100 -0.280 0.000 0.865 134 G HN 1.942 nan 8.290 nan 0.000 0.515 135 G N -0.685 107.914 108.800 -0.336 0.000 2.764 135 G HA2 0.474 4.434 3.960 -0.001 0.000 0.678 135 G HA3 0.474 4.434 3.960 -0.001 0.000 0.678 135 G C -0.286 174.554 174.900 -0.099 0.000 1.341 135 G CA 0.162 45.077 45.100 -0.309 0.000 0.836 135 G HN 1.809 nan 8.290 nan 0.000 0.632 136 S N 0.687 116.368 115.700 -0.032 0.000 2.806 136 S HA 0.776 5.245 4.470 -0.001 0.000 0.315 136 S C 0.983 175.720 174.600 0.229 0.000 1.127 136 S CA -0.744 57.496 58.200 0.067 0.000 0.918 136 S CB 1.527 64.739 63.200 0.020 0.000 1.240 136 S HN 0.924 nan 8.310 nan 0.000 0.552 137 L N 0.960 122.299 121.223 0.193 0.000 2.362 137 L HA 0.147 4.487 4.340 -0.001 0.000 0.219 137 L C 1.478 178.542 176.870 0.324 0.000 1.134 137 L CA 1.514 56.495 54.840 0.236 0.000 0.807 137 L CB -1.327 40.809 42.059 0.128 0.000 0.927 137 L HN 0.687 nan 8.230 nan 0.000 0.447 138 D N -1.060 119.507 120.400 0.278 0.000 2.327 138 D HA 0.318 4.958 4.640 -0.001 0.000 0.205 138 D C 1.135 177.653 176.300 0.363 0.000 0.989 138 D CA 1.042 55.206 54.000 0.274 0.000 0.873 138 D CB 0.922 41.803 40.800 0.135 0.000 0.955 138 D HN 0.296 nan 8.370 nan 0.000 0.515 139 G N -0.370 108.581 108.800 0.251 0.000 2.343 139 G HA2 0.180 4.140 3.960 -0.001 0.000 0.289 139 G HA3 0.180 4.140 3.960 -0.001 0.000 0.289 139 G C -2.932 171.768 174.900 -0.334 0.000 1.295 139 G CA -1.003 44.079 45.100 -0.030 0.000 0.869 139 G HN -0.252 nan 8.290 nan 0.000 0.522 140 P HA 0.397 nan 4.420 nan 0.000 0.269 140 P C -0.021 176.934 177.300 -0.574 0.000 1.217 140 P CA 0.292 62.723 63.100 -1.115 0.000 0.783 140 P CB 1.237 32.552 31.700 -0.641 0.000 0.898 141 S N -0.380 115.006 115.700 -0.524 0.000 2.625 141 S HA 0.449 4.918 4.470 -0.001 0.000 0.271 141 S C -0.813 173.637 174.600 -0.249 0.000 1.161 141 S CA -1.095 56.932 58.200 -0.289 0.000 0.820 141 S CB 1.190 64.262 63.200 -0.214 0.000 1.137 141 S HN 0.196 nan 8.310 nan 0.000 0.470 142 K N 0.500 120.805 120.400 -0.160 0.000 2.414 142 K HA 0.394 4.713 4.320 -0.001 0.000 0.272 142 K C 0.849 177.379 176.600 -0.117 0.000 0.993 142 K CA 0.233 56.449 56.287 -0.119 0.000 0.964 142 K CB 0.339 32.796 32.500 -0.072 0.000 0.925 142 K HN 0.758 nan 8.250 nan 0.000 0.487 143 G N 0.520 109.267 108.800 -0.088 0.000 2.695 143 G HA2 0.528 4.487 3.960 -0.001 0.000 0.213 143 G HA3 0.528 4.487 3.960 -0.001 0.000 0.213 143 G C -0.372 174.534 174.900 0.010 0.000 1.406 143 G CA -0.392 44.666 45.100 -0.070 0.000 1.049 143 G HN 0.478 nan 8.290 nan 0.000 0.573 144 V N -4.040 115.938 119.914 0.106 0.000 3.167 144 V HA 0.933 5.052 4.120 -0.001 0.000 0.310 144 V C 1.075 177.382 176.094 0.355 0.000 1.207 144 V CA 0.266 62.679 62.300 0.188 0.000 1.059 144 V CB 0.730 32.655 31.823 0.170 0.000 1.079 144 V HN 2.391 nan 8.190 nan 0.000 0.446 145 G N 2.003 110.967 108.800 0.274 0.000 2.574 145 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.286 145 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.286 145 G C 0.380 175.341 174.900 0.103 0.000 1.212 145 G CA 1.453 46.647 45.100 0.156 0.000 0.979 145 G HN 1.928 nan 8.290 nan 0.000 0.557 146 D N 0.787 121.222 120.400 0.058 0.000 2.350 146 D HA 0.182 4.822 4.640 -0.001 0.000 0.216 146 D C 2.158 178.512 176.300 0.090 0.000 0.968 146 D CA 1.796 55.829 54.000 0.054 0.000 0.894 146 D CB -1.044 39.772 40.800 0.026 0.000 0.909 146 D HN 1.031 nan 8.370 nan 0.000 0.520 147 G N 0.188 109.079 108.800 0.151 0.000 2.535 147 G HA2 -0.064 3.895 3.960 -0.001 0.000 0.218 147 G HA3 -0.064 3.895 3.960 -0.001 0.000 0.218 147 G C 1.619 176.550 174.900 0.052 0.000 1.122 147 G CA 0.560 45.728 45.100 0.114 0.000 0.769 147 G HN 0.474 nan 8.290 nan 0.000 0.549 148 A N 0.933 123.789 122.820 0.060 0.000 2.019 148 A HA -0.052 4.268 4.320 -0.001 0.000 0.219 148 A C 2.051 179.641 177.584 0.009 0.000 1.164 148 A CA 1.252 53.307 52.037 0.031 0.000 0.644 148 A CB -0.227 18.796 19.000 0.038 0.000 0.805 148 A HN 0.429 nan 8.150 nan 0.000 0.449 149 N N -0.888 117.820 118.700 0.013 0.000 2.280 149 N HA 0.205 4.944 4.740 -0.001 0.000 0.192 149 N C -0.628 174.879 175.510 -0.006 0.000 1.109 149 N CA 0.228 53.281 53.050 0.003 0.000 0.855 149 N CB 0.571 39.064 38.487 0.010 0.000 0.974 149 N HN 0.404 nan 8.380 nan 0.000 0.482 150 I N 1.001 121.563 120.570 -0.013 0.000 2.382 150 I HA 0.125 4.294 4.170 -0.001 0.000 0.286 150 I C -0.211 175.859 176.117 -0.078 0.000 1.002 150 I CA -0.437 60.844 61.300 -0.030 0.000 1.135 150 I CB 1.853 39.848 38.000 -0.008 0.000 1.288 150 I HN -0.261 nan 8.210 nan 0.000 0.448 151 T N 5.462 119.961 114.554 -0.092 0.000 2.775 151 T HA 0.533 4.883 4.350 -0.001 0.000 0.287 151 T C 0.500 175.078 174.700 -0.204 0.000 0.909 151 T CA -0.226 61.784 62.100 -0.151 0.000 1.081 151 T CB 0.451 69.244 68.868 -0.125 0.000 0.891 151 T HN 0.961 nan 8.240 nan 0.000 0.544 152 G N 2.137 110.748 108.800 -0.314 0.000 2.604 152 G HA2 0.634 4.593 3.960 -0.001 0.000 0.242 152 G HA3 0.634 4.593 3.960 -0.001 0.000 0.242 152 G C -1.960 172.564 174.900 -0.626 0.000 1.208 152 G CA -0.693 44.191 45.100 -0.361 0.000 0.912 152 G HN 0.438 nan 8.290 nan 0.000 0.502 153 F N 1.365 121.209 119.950 -0.175 0.000 2.576 153 F HA 0.499 5.025 4.527 -0.001 0.000 0.313 153 F C -0.366 175.248 175.800 -0.311 0.000 1.078 153 F CA -0.646 57.239 58.000 -0.190 0.000 0.921 153 F CB 2.465 41.397 39.000 -0.114 0.000 1.232 153 F HN 0.585 nan 8.300 nan 0.000 0.459 154 D N -0.279 120.047 120.400 -0.124 0.000 2.478 154 D HA 0.196 4.836 4.640 -0.001 0.000 0.263 154 D C 0.939 177.327 176.300 0.147 0.000 1.153 154 D CA -0.564 53.354 54.000 -0.136 0.000 1.038 154 D CB 0.472 41.147 40.800 -0.210 0.000 1.120 154 D HN 0.501 nan 8.370 nan 0.000 0.564 155 C N -0.276 119.185 119.300 0.268 0.000 2.393 155 C HA -0.154 4.306 4.460 -0.001 0.000 0.276 155 C C 2.842 177.910 174.990 0.129 0.000 1.215 155 C CA 1.882 61.026 59.018 0.210 0.000 1.743 155 C CB -1.351 26.542 27.740 0.255 0.000 2.044 155 C HN 0.811 nan 8.230 nan 0.000 0.464 156 S N 0.817 116.581 115.700 0.107 0.000 2.428 156 S HA 0.022 4.491 4.470 -0.001 0.000 0.230 156 S C 1.962 176.604 174.600 0.070 0.000 1.014 156 S CA 1.316 59.565 58.200 0.082 0.000 0.957 156 S CB -0.821 62.408 63.200 0.048 0.000 0.784 156 S HN 0.619 nan 8.310 nan 0.000 0.499 157 G N 2.357 111.196 108.800 0.065 0.000 2.459 157 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.217 157 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.217 157 G C 1.322 176.367 174.900 0.242 0.000 1.183 157 G CA 1.079 46.280 45.100 0.168 0.000 0.776 157 G HN 0.440 nan 8.290 nan 0.000 0.552 158 L N 0.489 121.765 121.223 0.088 0.000 1.970 158 L HA -0.068 4.272 4.340 -0.001 0.000 0.212 158 L C 2.851 179.708 176.870 -0.022 0.000 1.071 158 L CA 1.860 56.545 54.840 -0.259 0.000 0.751 158 L CB -0.504 41.397 42.059 -0.264 0.000 0.889 158 L HN 0.115 nan 8.230 nan 0.000 0.432 159 M N -0.697 118.944 119.600 0.068 0.000 2.108 159 M HA -0.278 4.201 4.480 -0.001 0.000 0.257 159 M C 2.460 178.927 176.300 0.278 0.000 1.071 159 M CA 1.887 57.294 55.300 0.178 0.000 1.093 159 M CB -1.550 31.173 32.600 0.204 0.000 1.345 159 M HN 0.361 nan 8.290 nan 0.000 0.403 160 R N -0.759 119.875 120.500 0.222 0.000 2.075 160 R HA -0.200 4.139 4.340 -0.001 0.000 0.232 160 R C 2.388 178.820 176.300 0.219 0.000 1.126 160 R CA 1.399 57.632 56.100 0.222 0.000 0.963 160 R CB -0.499 29.897 30.300 0.160 0.000 0.858 160 R HN 0.402 nan 8.270 nan 0.000 0.435 161 Y N 0.236 120.593 120.300 0.095 0.000 2.224 161 Y HA -0.044 4.506 4.550 -0.001 0.000 0.289 161 Y C 1.893 177.815 175.900 0.037 0.000 1.146 161 Y CA 1.772 59.922 58.100 0.083 0.000 1.182 161 Y CB -0.651 37.856 38.460 0.079 0.000 0.983 161 Y HN 0.114 nan 8.280 nan 0.000 0.524 162 G N -0.494 108.196 108.800 -0.183 0.000 2.404 162 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.214 162 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.214 162 G C 1.400 176.140 174.900 -0.266 0.000 1.189 162 G CA 0.751 45.640 45.100 -0.350 0.000 0.789 162 G HN 0.432 nan 8.290 nan 0.000 0.533 163 F N 1.918 121.831 119.950 -0.063 0.000 2.269 163 F HA 0.067 4.594 4.527 -0.001 0.000 0.301 163 F C 2.954 178.731 175.800 -0.038 0.000 1.082 163 F CA 0.772 58.761 58.000 -0.019 0.000 1.360 163 F CB -0.132 38.878 39.000 0.017 0.000 1.041 163 F HN 0.235 nan 8.300 nan 0.000 0.512 164 A N 0.042 122.917 122.820 0.091 0.000 2.019 164 A HA -0.039 4.280 4.320 -0.001 0.000 0.219 164 A C 2.565 180.135 177.584 -0.023 0.000 1.164 164 A CA 1.466 53.523 52.037 0.033 0.000 0.644 164 A CB -1.517 17.497 19.000 0.023 0.000 0.805 164 A HN 0.389 nan 8.150 nan 0.000 0.449 165 G N -0.274 108.480 108.800 -0.078 0.000 2.462 165 G HA2 -0.053 3.907 3.960 -0.001 0.000 0.220 165 G HA3 -0.053 3.907 3.960 -0.001 0.000 0.220 165 G C 1.149 176.009 174.900 -0.067 0.000 1.121 165 G CA 1.486 46.581 45.100 -0.008 0.000 0.758 165 G HN 1.121 nan 8.290 nan 0.000 0.559 166 V N -3.157 116.723 119.914 -0.057 0.000 3.177 166 V HA 0.655 4.774 4.120 -0.001 0.000 0.342 166 V C 1.420 177.492 176.094 -0.037 0.000 1.379 166 V CA 0.203 62.435 62.300 -0.115 0.000 1.191 166 V CB -0.414 31.362 31.823 -0.078 0.000 1.167 166 V HN 0.946 nan 8.190 nan 0.000 0.471 167 G N 0.139 108.930 108.800 -0.015 0.000 2.179 167 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.260 167 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.260 167 G C 0.083 175.003 174.900 0.033 0.000 0.977 167 G CA 0.133 45.234 45.100 0.000 0.000 0.641 167 G HN 0.889 nan 8.290 nan 0.000 0.533 168 V N 1.320 121.281 119.914 0.078 0.000 2.407 168 V HA 0.641 4.761 4.120 -0.001 0.000 0.278 168 V C 0.269 176.411 176.094 0.081 0.000 1.037 168 V CA -0.782 61.567 62.300 0.082 0.000 0.900 168 V CB 1.594 33.493 31.823 0.128 0.000 0.983 168 V HN 0.328 nan 8.190 nan 0.000 0.459 169 L N 7.718 128.964 121.223 0.038 0.000 2.272 169 L HA 0.648 4.988 4.340 -0.001 0.000 0.289 169 L C -0.238 176.636 176.870 0.007 0.000 1.032 169 L CA 0.080 54.943 54.840 0.038 0.000 0.810 169 L CB 1.000 43.079 42.059 0.032 0.000 1.205 169 L HN 0.675 nan 8.230 nan 0.000 0.422 170 I N 2.709 123.287 120.570 0.012 0.000 3.023 170 I HA 0.755 4.924 4.170 -0.001 0.000 0.312 170 I C -2.359 173.786 176.117 0.045 0.000 1.056 170 I CA -2.504 58.789 61.300 -0.011 0.000 1.033 170 I CB 1.565 39.518 38.000 -0.079 0.000 1.233 170 I HN 0.386 nan 8.210 nan 0.000 0.462 171 P HA 0.137 nan 4.420 nan 0.000 0.272 171 P C -0.130 177.238 177.300 0.114 0.000 1.248 171 P CA -0.221 62.944 63.100 0.109 0.000 0.799 171 P CB 0.484 32.268 31.700 0.141 0.000 0.997 172 R N -0.107 120.473 120.500 0.133 0.000 2.161 172 R HA 0.181 4.520 4.340 -0.001 0.000 0.213 172 R C 0.024 176.187 176.300 -0.228 0.000 1.055 172 R CA 0.978 57.043 56.100 -0.059 0.000 0.996 172 R CB -0.525 29.692 30.300 -0.139 0.000 0.901 172 R HN 0.359 nan 8.270 nan 0.000 0.456 173 F N 0.175 120.168 119.950 0.072 0.000 2.450 173 F HA 0.219 4.745 4.527 -0.001 0.000 0.332 173 F C 1.704 177.597 175.800 0.155 0.000 1.093 173 F CA -0.278 57.774 58.000 0.086 0.000 1.003 173 F CB 1.861 40.898 39.000 0.061 0.000 1.151 173 F HN -0.020 nan 8.300 nan 0.000 0.474 174 S N 1.492 117.394 115.700 0.338 0.000 2.365 174 S HA -0.194 4.276 4.470 -0.001 0.000 0.225 174 S C 2.183 177.063 174.600 0.466 0.000 1.039 174 S CA 1.382 59.834 58.200 0.420 0.000 1.033 174 S CB -1.261 62.161 63.200 0.370 0.000 0.887 174 S HN 0.894 nan 8.310 nan 0.000 0.447 175 G N 1.686 110.677 108.800 0.318 0.000 2.450 175 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.220 175 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.220 175 G C 1.153 176.179 174.900 0.211 0.000 1.130 175 G CA 1.100 46.321 45.100 0.201 0.000 0.760 175 G HN 0.551 nan 8.290 nan 0.000 0.557 176 D N 0.132 120.673 120.400 0.234 0.000 2.194 176 D HA -0.025 4.614 4.640 -0.001 0.000 0.204 176 D C 2.630 179.032 176.300 0.171 0.000 0.964 176 D CA 0.593 54.699 54.000 0.178 0.000 0.846 176 D CB -0.121 40.789 40.800 0.184 0.000 0.962 176 D HN 0.394 nan 8.370 nan 0.000 0.490 177 Q N -0.502 119.455 119.800 0.262 0.000 2.297 177 Q HA -0.129 4.210 4.340 -0.001 0.000 0.204 177 Q C 1.696 177.865 176.000 0.282 0.000 0.962 177 Q CA 0.370 56.339 55.803 0.277 0.000 0.879 177 Q CB -0.067 28.897 28.738 0.376 0.000 0.947 177 Q HN 0.306 nan 8.270 nan 0.000 0.462 178 Y N 1.800 122.055 120.300 -0.075 0.000 2.256 178 Y HA -0.186 4.364 4.550 -0.001 0.000 0.288 178 Y C 1.152 176.950 175.900 -0.169 0.000 1.155 178 Y CA 1.283 58.995 58.100 -0.645 0.000 1.203 178 Y CB 0.138 38.172 38.460 -0.710 0.000 0.980 178 Y HN 0.095 nan 8.280 nan 0.000 0.530 179 N N -0.469 118.144 118.700 -0.145 0.000 2.214 179 N HA 0.209 4.948 4.740 -0.001 0.000 0.214 179 N C 0.803 176.178 175.510 -0.224 0.000 1.132 179 N CA 0.737 53.629 53.050 -0.263 0.000 0.856 179 N CB 0.378 38.789 38.487 -0.127 0.000 1.020 179 N HN 0.329 nan 8.380 nan 0.000 0.509 180 A N -0.210 122.522 122.820 -0.146 0.000 2.337 180 A HA 0.575 4.895 4.320 -0.001 0.000 0.227 180 A C 1.015 178.504 177.584 -0.159 0.000 1.259 180 A CA 0.160 52.124 52.037 -0.122 0.000 0.870 180 A CB 0.070 19.031 19.000 -0.065 0.000 0.927 180 A HN 0.244 nan 8.150 nan 0.000 0.497 181 G N -0.953 107.714 108.800 -0.221 0.000 2.731 181 G HA2 0.477 4.436 3.960 -0.001 0.000 0.309 181 G HA3 0.477 4.436 3.960 -0.001 0.000 0.309 181 G C -0.934 173.775 174.900 -0.318 0.000 1.273 181 G CA -0.929 44.045 45.100 -0.209 0.000 0.798 181 G HN 0.263 nan 8.290 nan 0.000 0.509 182 R N -0.013 120.345 120.500 -0.237 0.000 2.389 182 R HA 0.338 4.678 4.340 -0.001 0.000 0.295 182 R C -0.378 175.765 176.300 -0.263 0.000 1.075 182 R CA -0.284 55.652 56.100 -0.272 0.000 1.005 182 R CB -0.037 30.164 30.300 -0.166 0.000 0.987 182 R HN 0.663 nan 8.270 nan 0.000 0.452 183 H N 3.922 122.787 119.070 -0.341 0.000 2.848 183 H HA 0.109 4.664 4.556 -0.000 0.000 0.317 183 H C -0.135 175.017 175.328 -0.293 0.000 1.046 183 H CA -0.397 55.388 56.048 -0.437 0.000 1.470 183 H CB 0.741 29.935 29.762 -0.947 0.000 1.483 183 H HN 0.226 nan 8.280 nan 0.000 0.548 184 I N 6.165 126.797 120.570 0.103 0.000 2.362 184 I HA 0.194 4.364 4.170 -0.001 0.000 0.289 184 I C -2.275 174.030 176.117 0.313 0.000 0.994 184 I CA -3.282 58.103 61.300 0.143 0.000 1.158 184 I CB 1.090 39.160 38.000 0.117 0.000 1.315 184 I HN 0.373 nan 8.210 nan 0.000 0.451 185 P HA 0.058 nan 4.420 nan 0.000 0.262 185 P C 0.731 178.107 177.300 0.126 0.000 1.182 185 P CA 0.119 63.382 63.100 0.272 0.000 0.761 185 P CB 0.711 32.523 31.700 0.187 0.000 0.795 186 Q N 2.960 122.790 119.800 0.051 0.000 2.142 186 Q HA -0.276 4.064 4.340 -0.001 0.000 0.213 186 Q C 1.357 177.356 176.000 -0.002 0.000 1.004 186 Q CA 2.531 58.328 55.803 -0.010 0.000 0.883 186 Q CB -0.499 28.205 28.738 -0.055 0.000 0.939 186 Q HN 0.589 nan 8.270 nan 0.000 0.413 187 D N -1.220 119.191 120.400 0.017 0.000 2.363 187 D HA -0.132 4.507 4.640 -0.001 0.000 0.226 187 D C 0.664 176.990 176.300 0.044 0.000 1.020 187 D CA 0.624 54.639 54.000 0.025 0.000 0.892 187 D CB -0.119 40.694 40.800 0.022 0.000 0.900 187 D HN 0.406 nan 8.370 nan 0.000 0.531 188 Q N -0.176 119.657 119.800 0.056 0.000 2.219 188 Q HA 0.369 4.709 4.340 -0.001 0.000 0.209 188 Q C 0.246 176.298 176.000 0.087 0.000 0.854 188 Q CA -0.303 55.538 55.803 0.064 0.000 0.960 188 Q CB 1.067 29.838 28.738 0.056 0.000 1.116 188 Q HN 0.284 nan 8.270 nan 0.000 0.500 189 A N 2.053 124.921 122.820 0.081 0.000 2.587 189 A HA 0.054 4.373 4.320 -0.001 0.000 0.235 189 A C 0.110 177.873 177.584 0.298 0.000 1.044 189 A CA 0.718 52.823 52.037 0.113 0.000 0.754 189 A CB 0.133 19.062 19.000 -0.119 0.000 0.968 189 A HN 0.290 nan 8.150 nan 0.000 0.509 190 R N 2.165 122.900 120.500 0.392 0.000 2.584 190 R HA 0.315 4.654 4.340 -0.001 0.000 0.276 190 R C -0.237 176.222 176.300 0.266 0.000 1.046 190 R CA -0.845 55.425 56.100 0.283 0.000 0.906 190 R CB 1.142 31.517 30.300 0.125 0.000 1.215 190 R HN 0.984 nan 8.270 nan 0.000 0.449 191 R N 1.817 122.321 120.500 0.007 0.000 2.481 191 R HA -0.051 4.288 4.340 -0.001 0.000 0.291 191 R C 0.528 176.900 176.300 0.118 0.000 0.934 191 R CA 2.295 58.332 56.100 -0.104 0.000 1.116 191 R CB -0.088 30.143 30.300 -0.115 0.000 0.895 191 R HN 0.928 nan 8.270 nan 0.000 0.410 192 G N 3.021 111.900 108.800 0.131 0.000 2.339 192 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.209 192 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.209 192 G C -0.434 174.637 174.900 0.285 0.000 1.015 192 G CA 0.047 45.276 45.100 0.215 0.000 0.635 192 G HN 0.683 nan 8.290 nan 0.000 0.499 193 D N 1.292 121.863 120.400 0.284 0.000 2.423 193 D HA 0.419 5.059 4.640 -0.001 0.000 0.238 193 D C 1.014 177.488 176.300 0.289 0.000 1.142 193 D CA 0.215 54.386 54.000 0.286 0.000 0.884 193 D CB 0.743 41.706 40.800 0.271 0.000 1.199 193 D HN 0.371 nan 8.370 nan 0.000 0.438 194 L N 2.163 123.551 121.223 0.275 0.000 2.305 194 L HA 0.366 4.706 4.340 -0.001 0.000 0.281 194 L C 0.409 177.345 176.870 0.109 0.000 1.085 194 L CA -0.560 54.375 54.840 0.159 0.000 0.813 194 L CB 0.640 42.792 42.059 0.156 0.000 1.157 194 L HN 0.150 nan 8.230 nan 0.000 0.436 195 I N 2.689 123.218 120.570 -0.068 0.000 2.392 195 I HA 0.351 4.521 4.170 -0.001 0.000 0.295 195 I C -0.562 175.362 176.117 -0.322 0.000 0.985 195 I CA -0.196 61.054 61.300 -0.083 0.000 1.221 195 I CB 1.236 39.203 38.000 -0.055 0.000 1.366 195 I HN 0.319 nan 8.210 nan 0.000 0.467 196 F N 4.781 124.630 119.950 -0.168 0.000 2.538 196 F HA 0.572 5.098 4.527 -0.001 0.000 0.325 196 F C -0.617 174.869 175.800 -0.523 0.000 1.066 196 F CA -0.610 57.285 58.000 -0.176 0.000 0.946 196 F CB 1.469 40.398 39.000 -0.118 0.000 1.199 196 F HN 0.188 nan 8.300 nan 0.000 0.473 197 Y N 0.150 120.569 120.300 0.200 0.000 2.477 197 Y HA 0.652 5.201 4.550 -0.002 0.000 0.347 197 Y C 0.383 176.301 175.900 0.030 0.000 0.981 197 Y CA -1.184 56.983 58.100 0.112 0.000 1.033 197 Y CB 2.112 40.690 38.460 0.197 0.000 1.245 197 Y HN 0.865 nan 8.280 nan 0.000 0.455 198 G N 2.698 111.569 108.800 0.118 0.000 2.712 198 G HA2 -0.112 3.848 3.960 -0.001 0.000 0.686 198 G HA3 -0.112 3.848 3.960 -0.001 0.000 0.686 198 G C -3.186 171.678 174.900 -0.059 0.000 1.321 198 G CA -1.525 43.588 45.100 0.022 0.000 0.813 198 G HN 0.430 nan 8.290 nan 0.000 0.599 199 P HA 0.320 nan 4.420 nan 0.000 0.262 199 P C 1.152 178.368 177.300 -0.140 0.000 1.199 199 P CA 1.811 64.857 63.100 -0.089 0.000 0.763 199 P CB 0.485 32.160 31.700 -0.042 0.000 0.790 200 G N 3.384 112.026 108.800 -0.264 0.000 2.179 200 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.257 200 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.257 200 G C 0.790 175.335 174.900 -0.593 0.000 1.010 200 G CA 0.514 45.392 45.100 -0.370 0.000 0.736 200 G HN 1.004 nan 8.290 nan 0.000 0.513 201 G N -1.064 107.393 108.800 -0.572 0.000 2.249 201 G HA2 0.005 3.964 3.960 -0.001 0.000 0.273 201 G HA3 0.005 3.964 3.960 -0.001 0.000 0.273 201 G C 1.321 176.279 174.900 0.096 0.000 1.036 201 G CA 1.549 46.539 45.100 -0.184 0.000 0.824 201 G HN 2.292 nan 8.290 nan 0.000 0.504 202 S N -1.839 113.878 115.700 0.028 0.000 2.562 202 S HA 0.119 4.589 4.470 -0.001 0.000 0.221 202 S C 1.680 176.330 174.600 0.084 0.000 0.975 202 S CA 1.250 59.499 58.200 0.083 0.000 0.918 202 S CB 0.340 63.568 63.200 0.046 0.000 0.772 202 S HN 0.699 nan 8.310 nan 0.000 0.531 203 Q N 0.445 120.265 119.800 0.033 0.000 2.388 203 Q HA 0.204 4.544 4.340 -0.001 0.000 0.204 203 Q C -0.246 175.601 176.000 -0.256 0.000 0.946 203 Q CA 0.545 56.253 55.803 -0.157 0.000 0.880 203 Q CB 0.422 28.983 28.738 -0.296 0.000 0.997 203 Q HN 0.781 nan 8.270 nan 0.000 0.552 204 H N -1.608 117.609 119.070 0.244 0.000 2.980 204 H HA 0.594 5.149 4.556 -0.001 0.000 0.367 204 H C -1.778 173.673 175.328 0.206 0.000 1.206 204 H CA -0.925 55.255 56.048 0.221 0.000 1.126 204 H CB 2.550 32.420 29.762 0.180 0.000 1.838 204 H HN 0.014 nan 8.280 nan 0.000 0.552 205 V N 1.504 121.543 119.914 0.207 0.000 2.841 205 V HA 0.730 4.849 4.120 -0.001 0.000 0.310 205 V C -0.872 175.198 176.094 -0.040 0.000 1.090 205 V CA -0.102 62.093 62.300 -0.174 0.000 0.930 205 V CB 1.979 33.618 31.823 -0.307 0.000 1.014 205 V HN 1.077 nan 8.190 nan 0.000 0.425 206 T N 3.342 117.843 114.554 -0.089 0.000 2.865 206 T HA 0.654 5.004 4.350 -0.001 0.000 0.294 206 T C -0.713 174.004 174.700 0.028 0.000 1.119 206 T CA -0.813 61.300 62.100 0.022 0.000 1.007 206 T CB 1.684 70.616 68.868 0.106 0.000 1.225 206 T HN 1.019 nan 8.240 nan 0.000 0.515 207 M N 3.089 122.733 119.600 0.073 0.000 2.080 207 M HA 0.483 4.962 4.480 -0.001 0.000 0.350 207 M C -1.321 175.080 176.300 0.167 0.000 1.173 207 M CA -0.930 54.435 55.300 0.109 0.000 1.052 207 M CB 0.255 32.888 32.600 0.056 0.000 1.577 207 M HN 0.708 nan 8.290 nan 0.000 0.455 208 Y N 5.639 125.976 120.300 0.061 0.000 2.465 208 Y HA 0.240 4.790 4.550 -0.000 0.000 0.331 208 Y C -0.225 175.710 175.900 0.059 0.000 1.102 208 Y CA 0.121 58.259 58.100 0.063 0.000 1.358 208 Y CB 0.480 38.986 38.460 0.077 0.000 1.213 208 Y HN 0.852 nan 8.280 nan 0.000 0.525 209 L N 5.514 126.551 121.223 -0.310 0.000 2.640 209 L HA 0.317 4.656 4.340 -0.001 0.000 0.230 209 L C 1.089 177.644 176.870 -0.526 0.000 1.123 209 L CA 0.308 54.962 54.840 -0.310 0.000 0.900 209 L CB -0.641 41.338 42.059 -0.133 0.000 1.146 209 L HN 1.001 nan 8.230 nan 0.000 0.484 210 G N 0.856 108.902 108.800 -1.257 0.000 2.787 210 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.685 210 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.685 210 G C 0.198 174.921 174.900 -0.295 0.000 1.437 210 G CA -0.135 44.458 45.100 -0.844 0.000 0.872 210 G HN 0.476 nan 8.290 nan 0.000 0.566 211 N N -0.864 117.812 118.700 -0.040 0.000 2.758 211 N HA 0.155 4.895 4.740 -0.001 0.000 0.248 211 N C 1.784 177.355 175.510 0.102 0.000 1.076 211 N CA 2.959 56.035 53.050 0.043 0.000 0.696 211 N CB -1.031 37.455 38.487 -0.003 0.000 0.979 211 N HN 2.747 nan 8.380 nan 0.000 0.550 212 G N -1.885 107.060 108.800 0.240 0.000 2.166 212 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.260 212 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.260 212 G C -0.148 174.882 174.900 0.216 0.000 0.986 212 G CA 0.942 46.184 45.100 0.238 0.000 0.683 212 G HN 0.654 nan 8.290 nan 0.000 0.527 213 Q N -0.956 118.963 119.800 0.198 0.000 2.241 213 Q HA 0.811 5.151 4.340 -0.001 0.000 0.262 213 Q C 0.090 176.201 176.000 0.186 0.000 1.014 213 Q CA -0.591 55.286 55.803 0.124 0.000 0.885 213 Q CB 2.040 30.797 28.738 0.032 0.000 1.311 213 Q HN 0.563 nan 8.270 nan 0.000 0.461 214 M N 1.598 121.275 119.600 0.128 0.000 2.365 214 M HA 0.356 4.835 4.480 -0.001 0.000 0.288 214 M C -2.214 174.129 176.300 0.071 0.000 1.152 214 M CA -0.821 54.569 55.300 0.150 0.000 0.948 214 M CB 1.873 34.569 32.600 0.160 0.000 1.729 214 M HN 0.509 nan 8.290 nan 0.000 0.487 215 L N 5.234 126.492 121.223 0.057 0.000 2.305 215 L HA 0.706 5.046 4.340 -0.001 0.000 0.284 215 L C -1.090 175.792 176.870 0.019 0.000 1.013 215 L CA 0.417 55.269 54.840 0.019 0.000 0.819 215 L CB 1.388 43.444 42.059 -0.005 0.000 1.227 215 L HN 0.786 nan 8.230 nan 0.000 0.417 216 E N 3.644 123.849 120.200 0.008 0.000 2.408 216 E HA 0.665 5.015 4.350 -0.001 0.000 0.275 216 E C -0.669 175.947 176.600 0.028 0.000 0.935 216 E CA -0.450 55.958 56.400 0.013 0.000 0.775 216 E CB 1.482 31.175 29.700 -0.012 0.000 1.277 216 E HN 0.482 nan 8.360 nan 0.000 0.455 217 A N 1.537 124.405 122.820 0.080 0.000 2.021 217 A HA 0.100 4.420 4.320 -0.001 0.000 0.216 217 A C 1.099 178.813 177.584 0.216 0.000 1.163 217 A CA 0.847 52.989 52.037 0.175 0.000 0.676 217 A CB 0.090 19.250 19.000 0.266 0.000 0.818 217 A HN 0.370 nan 8.150 nan 0.000 0.453 218 S N -1.331 114.414 115.700 0.074 0.000 2.381 218 S HA 0.473 4.943 4.470 -0.001 0.000 0.193 218 S C 0.148 174.604 174.600 -0.240 0.000 1.287 218 S CA 0.432 58.550 58.200 -0.137 0.000 1.199 218 S CB -0.154 62.725 63.200 -0.534 0.000 1.214 218 S HN 1.811 nan 8.310 nan 0.000 0.444 219 G N 2.658 111.354 108.800 -0.174 0.000 2.165 219 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.226 219 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.226 219 G C 0.020 174.875 174.900 -0.075 0.000 1.035 219 G CA -0.078 44.972 45.100 -0.083 0.000 0.744 219 G HN 1.566 nan 8.290 nan 0.000 0.501 220 S N -0.920 114.714 115.700 -0.110 0.000 2.642 220 S HA 0.419 4.888 4.470 -0.001 0.000 0.308 220 S C 0.567 175.141 174.600 -0.044 0.000 1.255 220 S CA 0.701 58.849 58.200 -0.087 0.000 1.057 220 S CB 1.716 64.863 63.200 -0.089 0.000 0.785 220 S HN 2.118 nan 8.310 nan 0.000 0.500 221 A N 2.496 125.300 122.820 -0.026 0.000 2.969 221 A HA 0.658 4.978 4.320 -0.001 0.000 0.303 221 A C 0.002 177.588 177.584 0.003 0.000 1.198 221 A CA -0.250 51.767 52.037 -0.034 0.000 0.819 221 A CB 0.424 19.399 19.000 -0.042 0.000 1.385 221 A HN 1.482 nan 8.150 nan 0.000 0.479 222 G N 1.307 110.131 108.800 0.039 0.000 2.739 222 G HA2 0.632 4.591 3.960 -0.001 0.000 0.291 222 G HA3 0.632 4.591 3.960 -0.001 0.000 0.291 222 G C -1.069 173.903 174.900 0.121 0.000 1.478 222 G CA -0.609 44.514 45.100 0.039 0.000 1.062 222 G HN 0.459 nan 8.290 nan 0.000 0.532 223 K N 1.610 122.063 120.400 0.089 0.000 2.527 223 K HA 0.461 4.781 4.320 -0.001 0.000 0.260 223 K C -0.507 176.143 176.600 0.083 0.000 0.937 223 K CA -1.003 55.345 56.287 0.102 0.000 0.826 223 K CB 3.040 35.578 32.500 0.062 0.000 1.359 223 K HN 0.303 nan 8.250 nan 0.000 0.434 224 V N 1.846 121.816 119.914 0.094 0.000 2.625 224 V HA -0.018 4.101 4.120 -0.001 0.000 0.305 224 V C 0.504 176.611 176.094 0.022 0.000 1.055 224 V CA 0.861 63.191 62.300 0.051 0.000 1.209 224 V CB 0.369 32.207 31.823 0.025 0.000 0.877 224 V HN 0.897 nan 8.190 nan 0.000 0.489 225 T N 3.892 118.451 114.554 0.007 0.000 2.665 225 T HA 0.570 4.919 4.350 -0.001 0.000 0.303 225 T C -1.247 173.449 174.700 -0.006 0.000 1.334 225 T CA -0.368 61.730 62.100 -0.002 0.000 1.011 225 T CB 1.819 70.685 68.868 -0.005 0.000 1.573 225 T HN 0.324 nan 8.240 nan 0.000 0.492 226 V N 2.145 122.055 119.914 -0.006 0.000 2.513 226 V HA 0.792 4.911 4.120 -0.001 0.000 0.299 226 V C -0.386 175.709 176.094 0.001 0.000 1.035 226 V CA -0.359 61.940 62.300 -0.001 0.000 0.889 226 V CB 1.663 33.484 31.823 -0.004 0.000 0.988 226 V HN 0.948 nan 8.190 nan 0.000 0.440 227 S N 4.808 120.515 115.700 0.011 0.000 2.569 227 S HA 0.631 5.100 4.470 -0.001 0.000 0.280 227 S C -2.937 171.684 174.600 0.034 0.000 1.111 227 S CA -1.238 56.967 58.200 0.008 0.000 0.887 227 S CB 2.368 65.560 63.200 -0.014 0.000 1.095 227 S HN 0.504 nan 8.310 nan 0.000 0.476 228 P HA 0.176 nan 4.420 nan 0.000 0.271 228 P C -0.767 176.572 177.300 0.066 0.000 1.216 228 P CA -0.366 62.764 63.100 0.051 0.000 0.776 228 P CB 0.318 32.038 31.700 0.034 0.000 0.881 229 V N 5.012 124.988 119.914 0.104 0.000 2.599 229 V HA -0.016 4.104 4.120 -0.001 0.000 0.300 229 V C 1.156 177.314 176.094 0.108 0.000 1.034 229 V CA 0.510 62.885 62.300 0.124 0.000 1.115 229 V CB -0.471 31.417 31.823 0.108 0.000 0.934 229 V HN 0.468 nan 8.190 nan 0.000 0.485 230 R N 4.325 124.919 120.500 0.155 0.000 2.486 230 R HA 0.425 4.764 4.340 -0.001 0.000 0.286 230 R C 0.410 176.848 176.300 0.230 0.000 0.999 230 R CA -0.933 55.240 56.100 0.121 0.000 0.993 230 R CB 1.295 31.580 30.300 -0.025 0.000 1.084 230 R HN 0.520 nan 8.270 nan 0.000 0.487 231 K N 0.831 121.317 120.400 0.142 0.000 2.190 231 K HA 0.147 4.466 4.320 -0.001 0.000 0.202 231 K C -1.670 175.019 176.600 0.148 0.000 1.045 231 K CA 0.369 56.732 56.287 0.125 0.000 0.976 231 K CB -0.905 31.631 32.500 0.059 0.000 0.849 231 K HN 0.437 nan 8.250 nan 0.000 0.468 232 P HA 0.116 nan 4.420 nan 0.000 0.267 232 P C 0.524 177.936 177.300 0.188 0.000 1.209 232 P CA 0.935 64.099 63.100 0.105 0.000 0.763 232 P CB 0.381 32.117 31.700 0.059 0.000 0.816 233 G N 2.343 111.231 108.800 0.147 0.000 2.176 233 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.253 233 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.253 233 G C 0.207 175.224 174.900 0.195 0.000 0.979 233 G CA -0.020 45.184 45.100 0.174 0.000 0.641 233 G HN 0.590 nan 8.290 nan 0.000 0.530 234 M N 2.819 122.492 119.600 0.121 0.000 2.245 234 M HA 0.380 4.859 4.480 -0.001 0.000 0.344 234 M C 1.489 177.692 176.300 -0.162 0.000 1.170 234 M CA 0.720 55.893 55.300 -0.212 0.000 1.135 234 M CB 0.377 32.829 32.600 -0.247 0.000 1.574 234 M HN 0.522 nan 8.290 nan 0.000 0.452 235 T N 2.567 116.999 114.554 -0.203 0.000 2.900 235 T HA 0.230 4.580 4.350 -0.001 0.000 0.307 235 T C -1.729 172.874 174.700 -0.162 0.000 1.065 235 T CA -1.343 60.655 62.100 -0.171 0.000 1.105 235 T CB 0.190 68.930 68.868 -0.213 0.000 0.979 235 T HN 0.569 nan 8.240 nan 0.000 0.544 236 P HA -0.035 nan 4.420 nan 0.000 0.218 236 P C 0.003 177.021 177.300 -0.470 0.000 1.148 236 P CA 1.027 63.877 63.100 -0.416 0.000 0.822 236 P CB -0.007 31.308 31.700 -0.642 0.000 0.784 237 F N -1.239 118.703 119.950 -0.013 0.000 2.507 237 F HA 0.397 4.924 4.527 0.000 0.000 0.327 237 F C 0.827 176.708 175.800 0.135 0.000 1.068 237 F CA -1.291 56.712 58.000 0.005 0.000 0.965 237 F CB 0.441 39.331 39.000 -0.184 0.000 1.192 237 F HN -0.322 nan 8.300 nan 0.000 0.476 238 L N 0.624 122.074 121.223 0.379 0.000 2.400 238 L HA 0.632 4.971 4.340 -0.001 0.000 0.264 238 L C 0.041 177.142 176.870 0.386 0.000 1.061 238 L CA -0.210 54.853 54.840 0.371 0.000 0.799 238 L CB 1.662 43.855 42.059 0.224 0.000 1.240 238 L HN 0.536 nan 8.230 nan 0.000 0.461 239 T N 1.147 115.960 114.554 0.431 0.000 2.812 239 T HA 0.457 4.806 4.350 -0.001 0.000 0.282 239 T C -0.462 174.355 174.700 0.195 0.000 0.990 239 T CA -0.537 61.733 62.100 0.284 0.000 0.960 239 T CB 1.164 70.223 68.868 0.319 0.000 0.948 239 T HN 0.369 nan 8.240 nan 0.000 0.438 240 R N 3.910 124.454 120.500 0.074 0.000 2.215 240 R HA 0.365 4.705 4.340 -0.001 0.000 0.336 240 R C 0.700 177.000 176.300 -0.000 0.000 0.996 240 R CA -0.607 55.527 56.100 0.057 0.000 0.847 240 R CB 0.154 30.460 30.300 0.010 0.000 1.127 240 R HN 0.499 nan 8.270 nan 0.000 0.465 241 I N 4.726 125.300 120.570 0.006 0.000 2.584 241 I HA 0.032 4.202 4.170 -0.001 0.000 0.255 241 I C 0.782 176.889 176.117 -0.016 0.000 1.145 241 I CA 0.847 62.069 61.300 -0.131 0.000 1.462 241 I CB -0.093 37.571 38.000 -0.559 0.000 1.102 241 I HN 0.585 nan 8.210 nan 0.000 0.433 242 I N 0.655 121.299 120.570 0.124 0.000 2.447 242 I HA 0.158 4.328 4.170 -0.001 0.000 0.287 242 I C 1.182 177.385 176.117 0.143 0.000 1.023 242 I CA -0.420 60.991 61.300 0.184 0.000 1.083 242 I CB 2.535 40.736 38.000 0.334 0.000 1.245 242 I HN -0.113 nan 8.210 nan 0.000 0.434 243 E N 4.813 125.063 120.200 0.084 0.000 2.028 243 E HA -0.123 4.226 4.350 -0.001 0.000 0.190 243 E C 0.380 176.935 176.600 -0.075 0.000 0.984 243 E CA 0.842 57.236 56.400 -0.011 0.000 0.800 243 E CB -0.150 29.546 29.700 -0.008 0.000 0.758 243 E HN 0.593 nan 8.360 nan 0.000 0.448 244 Y N 0.000 120.315 120.300 0.025 0.000 2.660 244 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 244 Y CA 0.000 58.110 58.100 0.016 0.000 1.940 244 Y CB 0.000 38.479 38.460 0.031 0.000 1.050 244 Y HN 0.000 nan 8.280 nan 0.000 0.758