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 3sxl_1_B DATA FIRST_RESID 124 DATA SEQUENCE NTNLIVNYLP QDXTDRELYA LFRAIGPINT CRIXRDYKTG YSFGYAFVDF DATA SEQUENCE TSEXDSQRAI KVLNGITVRN KRLKVSYARP XXESIKDTNL YVTNLPRTIT DATA SEQUENCE DDQLDTIFGK YGSIVQKNIL RDKLTGRPRG VAFVRYNKRE EAQEAISALN DATA SEQUENCE NVXXXXXXXP LSVRLA 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 124 N HA 0.000 nan 4.740 nan 0.000 0.220 124 N C 0.000 175.687 175.510 0.295 0.000 1.280 124 N CA 0.000 53.146 53.050 0.159 0.000 0.885 124 N CB 0.000 38.560 38.487 0.122 0.000 1.341 125 T N -2.074 112.621 114.554 0.235 0.000 3.001 125 T HA 0.185 4.522 4.350 -0.023 0.000 0.251 125 T C 0.528 175.367 174.700 0.231 0.000 1.040 125 T CA 0.057 62.302 62.100 0.241 0.000 0.985 125 T CB 0.315 69.308 68.868 0.209 0.000 1.011 125 T HN 0.216 nan 8.240 nan 0.000 0.509 126 N N 2.221 121.049 118.700 0.213 0.000 2.405 126 N HA 0.309 5.035 4.740 -0.023 0.000 0.260 126 N C -0.568 175.051 175.510 0.183 0.000 1.152 126 N CA -0.001 53.161 53.050 0.186 0.000 0.948 126 N CB 0.356 38.935 38.487 0.154 0.000 1.111 126 N HN 0.469 nan 8.380 nan 0.000 0.485 127 L N 3.261 124.558 121.223 0.123 0.000 2.365 127 L HA 0.626 4.952 4.340 -0.023 0.000 0.267 127 L C 0.271 177.184 176.870 0.071 0.000 1.033 127 L CA -0.948 53.913 54.840 0.036 0.000 0.802 127 L CB 1.105 43.160 42.059 -0.006 0.000 1.267 127 L HN 0.276 nan 8.230 nan 0.000 0.457 128 I N 0.544 121.105 120.570 -0.015 0.000 2.582 128 I HA 0.455 4.611 4.170 -0.023 0.000 0.292 128 I C -0.945 175.091 176.117 -0.134 0.000 1.066 128 I CA -0.842 60.359 61.300 -0.165 0.000 1.053 128 I CB 2.234 40.145 38.000 -0.147 0.000 1.241 128 I HN 0.108 nan 8.210 nan 0.000 0.421 129 V N 5.025 124.833 119.914 -0.175 0.000 2.495 129 V HA 0.477 4.583 4.120 -0.023 0.000 0.298 129 V C -0.252 175.785 176.094 -0.096 0.000 1.031 129 V CA -0.643 61.623 62.300 -0.057 0.000 0.871 129 V CB 1.675 33.492 31.823 -0.009 0.000 0.988 129 V HN 0.698 nan 8.190 nan 0.000 0.432 130 N N 2.202 120.836 118.700 -0.110 0.000 2.402 130 N HA 0.510 5.236 4.740 -0.023 0.000 0.294 130 N C -0.832 174.540 175.510 -0.229 0.000 1.203 130 N CA -0.511 52.326 53.050 -0.355 0.000 0.838 130 N CB 1.548 39.569 38.487 -0.776 0.000 1.306 130 N HN 0.686 nan 8.380 nan 0.000 0.510 131 Y N -1.317 119.002 120.300 0.032 0.000 3.234 131 Y HA -0.203 4.340 4.550 -0.011 0.000 0.207 131 Y C -0.063 175.853 175.900 0.026 0.000 1.316 131 Y CA -0.068 58.048 58.100 0.027 0.000 1.309 131 Y CB -2.176 36.293 38.460 0.015 0.000 1.408 131 Y HN 0.348 nan 8.280 nan 0.000 0.544 132 L N 3.340 124.603 121.223 0.067 0.000 2.426 132 L HA 0.284 4.610 4.340 -0.023 0.000 0.271 132 L C -1.458 175.435 176.870 0.039 0.000 1.169 132 L CA -1.920 52.950 54.840 0.051 0.000 0.836 132 L CB 0.525 42.587 42.059 0.005 0.000 1.112 132 L HN -0.029 nan 8.230 nan 0.000 0.465 133 P HA -0.063 nan 4.420 nan 0.000 0.266 133 P C -0.106 177.187 177.300 -0.012 0.000 1.195 133 P CA -0.199 62.914 63.100 0.022 0.000 0.768 133 P CB 0.828 32.541 31.700 0.020 0.000 0.838 134 Q N 1.642 121.430 119.800 -0.020 0.000 2.308 134 Q HA -0.169 4.157 4.340 -0.023 0.000 0.209 134 Q C 0.596 176.555 176.000 -0.069 0.000 0.985 134 Q CA 1.588 57.353 55.803 -0.064 0.000 0.881 134 Q CB -0.391 28.329 28.738 -0.029 0.000 0.917 134 Q HN 0.591 nan 8.270 nan 0.000 0.443 138 D N 0.914 121.308 120.400 -0.010 0.000 2.203 138 D HA -0.136 4.491 4.640 -0.023 0.000 0.199 138 D C 2.160 178.480 176.300 0.034 0.000 0.997 138 D CA 1.241 55.234 54.000 -0.012 0.000 0.863 138 D CB 0.247 41.020 40.800 -0.046 0.000 0.928 138 D HN 0.283 nan 8.370 nan 0.000 0.458 139 R N 0.369 120.894 120.500 0.042 0.000 2.062 139 R HA -0.123 4.203 4.340 -0.023 0.000 0.231 139 R C 2.260 178.641 176.300 0.134 0.000 1.136 139 R CA 1.143 57.299 56.100 0.095 0.000 0.948 139 R CB -0.318 30.019 30.300 0.063 0.000 0.845 139 R HN 0.333 nan 8.270 nan 0.000 0.430 140 E N 0.803 121.054 120.200 0.084 0.000 2.118 140 E HA -0.213 4.123 4.350 -0.023 0.000 0.195 140 E C 1.988 178.655 176.600 0.112 0.000 0.992 140 E CA 0.926 57.371 56.400 0.076 0.000 0.804 140 E CB 0.002 29.730 29.700 0.047 0.000 0.741 140 E HN 0.071 nan 8.360 nan 0.000 0.458 141 L N 0.452 121.756 121.223 0.135 0.000 2.017 141 L HA -0.189 4.137 4.340 -0.023 0.000 0.208 141 L C 2.198 179.258 176.870 0.316 0.000 1.073 141 L CA 1.838 56.805 54.840 0.211 0.000 0.745 141 L CB -1.066 41.073 42.059 0.134 0.000 0.894 141 L HN 0.268 nan 8.230 nan 0.000 0.432 142 Y N 0.584 120.934 120.300 0.084 0.000 2.053 142 Y HA -0.312 4.225 4.550 -0.023 0.000 0.277 142 Y C 2.484 178.438 175.900 0.090 0.000 1.159 142 Y CA 1.760 59.897 58.100 0.061 0.000 1.125 142 Y CB -1.098 37.364 38.460 0.003 0.000 0.969 142 Y HN 0.286 nan 8.280 nan 0.000 0.492 143 A N 0.562 123.399 122.820 0.029 0.000 1.903 143 A HA -0.235 4.071 4.320 -0.023 0.000 0.219 143 A C 2.356 179.899 177.584 -0.068 0.000 1.191 143 A CA 1.921 53.904 52.037 -0.090 0.000 0.638 143 A CB -1.269 17.722 19.000 -0.015 0.000 0.823 143 A HN 0.503 nan 8.150 nan 0.000 0.451 144 L N -1.557 119.674 121.223 0.014 0.000 1.956 144 L HA -0.190 4.136 4.340 -0.023 0.000 0.216 144 L C 2.444 179.228 176.870 -0.144 0.000 1.073 144 L CA 2.235 57.035 54.840 -0.066 0.000 0.762 144 L CB -1.532 40.504 42.059 -0.039 0.000 0.889 144 L HN 0.492 nan 8.230 nan 0.000 0.433 145 F N -0.886 119.058 119.950 -0.010 0.000 2.558 145 F HA -0.036 4.479 4.527 -0.019 0.000 0.298 145 F C 2.387 178.173 175.800 -0.024 0.000 1.119 145 F CA 0.218 58.247 58.000 0.049 0.000 1.451 145 F CB -0.445 38.573 39.000 0.029 0.000 1.091 145 F HN 0.032 nan 8.300 nan 0.000 0.563 146 R N 0.981 121.431 120.500 -0.082 0.000 2.237 146 R HA 0.051 4.377 4.340 -0.023 0.000 0.219 146 R C 2.093 178.350 176.300 -0.070 0.000 1.080 146 R CA 0.826 56.788 56.100 -0.230 0.000 0.995 146 R CB -1.081 28.851 30.300 -0.613 0.000 0.875 146 R HN 0.214 nan 8.270 nan 0.000 0.462 147 A N -0.131 122.662 122.820 -0.044 0.000 2.019 147 A HA -0.116 4.190 4.320 -0.023 0.000 0.219 147 A C 1.807 179.409 177.584 0.030 0.000 1.164 147 A CA 1.139 53.161 52.037 -0.025 0.000 0.644 147 A CB -0.287 18.682 19.000 -0.051 0.000 0.805 147 A HN 0.195 nan 8.150 nan 0.000 0.449 148 I N -1.532 119.109 120.570 0.119 0.000 2.296 148 I HA 0.249 4.405 4.170 -0.023 0.000 0.242 148 I C 1.426 177.648 176.117 0.175 0.000 1.087 148 I CA 1.324 62.712 61.300 0.146 0.000 1.393 148 I CB -0.557 37.553 38.000 0.183 0.000 1.093 148 I HN 0.360 nan 8.210 nan 0.000 0.421 149 G N -1.283 107.704 108.800 0.312 0.000 2.488 149 G HA2 0.505 4.452 3.960 -0.023 0.000 0.301 149 G HA3 0.505 4.452 3.960 -0.023 0.000 0.301 149 G C -3.091 171.955 174.900 0.243 0.000 1.339 149 G CA -0.762 44.492 45.100 0.256 0.000 0.803 149 G HN -0.244 nan 8.290 nan 0.000 0.482 150 P HA 0.479 nan 4.420 nan 0.000 0.271 150 P C -0.524 176.830 177.300 0.090 0.000 1.216 150 P CA -0.091 63.083 63.100 0.123 0.000 0.776 150 P CB 0.878 32.643 31.700 0.108 0.000 0.881 151 I N 2.550 123.156 120.570 0.060 0.000 2.530 151 I HA 0.295 4.451 4.170 -0.023 0.000 0.297 151 I C 1.142 177.256 176.117 -0.006 0.000 1.011 151 I CA -0.685 60.587 61.300 -0.048 0.000 1.107 151 I CB 1.902 39.901 38.000 -0.001 0.000 1.285 151 I HN 0.250 nan 8.210 nan 0.000 0.436 152 N N 2.194 120.868 118.700 -0.042 0.000 2.220 152 N HA 0.012 4.739 4.740 -0.023 0.000 0.182 152 N C 0.471 175.931 175.510 -0.085 0.000 1.023 152 N CA 0.985 54.013 53.050 -0.037 0.000 0.856 152 N CB 0.342 38.820 38.487 -0.015 0.000 0.997 152 N HN 0.815 nan 8.380 nan 0.000 0.429 153 T N -2.844 111.645 114.554 -0.108 0.000 2.894 153 T HA 0.528 4.864 4.350 -0.023 0.000 0.309 153 T C -1.165 173.439 174.700 -0.159 0.000 1.208 153 T CA -0.938 61.081 62.100 -0.135 0.000 1.016 153 T CB 1.806 70.622 68.868 -0.086 0.000 1.192 153 T HN 0.132 nan 8.240 nan 0.000 0.491 154 C N 3.021 122.214 119.300 -0.179 0.000 2.705 154 C HA 0.854 5.300 4.460 -0.023 0.000 0.369 154 C C -0.941 173.974 174.990 -0.125 0.000 1.069 154 C CA -0.376 58.543 59.018 -0.165 0.000 1.260 154 C CB 0.059 27.704 27.740 -0.159 0.000 1.764 154 C HN 1.292 nan 8.230 nan 0.000 0.469 155 R N 5.465 125.921 120.500 -0.075 0.000 2.522 155 R HA 0.726 5.053 4.340 -0.023 0.000 0.283 155 R C -0.979 175.286 176.300 -0.059 0.000 1.074 155 R CA -0.534 55.536 56.100 -0.051 0.000 0.925 155 R CB 1.205 31.495 30.300 -0.016 0.000 1.205 155 R HN 0.839 nan 8.270 nan 0.000 0.436 159 D N 0.664 121.026 120.400 -0.063 0.000 2.425 159 D HA 0.098 4.724 4.640 -0.023 0.000 0.247 159 D C 0.716 177.061 176.300 0.074 0.000 1.147 159 D CA 0.928 55.005 54.000 0.127 0.000 0.879 159 D CB 0.786 41.628 40.800 0.070 0.000 1.179 159 D HN 0.558 nan 8.370 nan 0.000 0.456 160 Y N 1.979 122.335 120.300 0.093 0.000 2.337 160 Y HA 0.051 4.587 4.550 -0.023 0.000 0.293 160 Y C 2.406 178.327 175.900 0.035 0.000 1.123 160 Y CA 1.639 59.769 58.100 0.050 0.000 1.201 160 Y CB -0.972 37.517 38.460 0.048 0.000 1.011 160 Y HN 0.629 nan 8.280 nan 0.000 0.545 161 K N -0.511 119.915 120.400 0.043 0.000 2.029 161 K HA -0.028 4.278 4.320 -0.023 0.000 0.205 161 K C 2.120 178.733 176.600 0.021 0.000 1.042 161 K CA 1.675 57.979 56.287 0.028 0.000 0.949 161 K CB -1.623 30.895 32.500 0.030 0.000 0.740 161 K HN 0.517 nan 8.250 nan 0.000 0.442 162 T N -1.092 113.479 114.554 0.027 0.000 2.614 162 T HA 0.213 4.549 4.350 -0.023 0.000 0.263 162 T C 1.669 176.379 174.700 0.016 0.000 1.055 162 T CA 2.459 64.570 62.100 0.019 0.000 1.162 162 T CB -0.451 68.430 68.868 0.022 0.000 0.863 162 T HN 1.251 nan 8.240 nan 0.000 0.414 163 G N -0.178 108.628 108.800 0.010 0.000 2.184 163 G HA2 -0.221 3.726 3.960 -0.023 0.000 0.206 163 G HA3 -0.221 3.726 3.960 -0.023 0.000 0.206 163 G C 0.086 174.951 174.900 -0.059 0.000 0.995 163 G CA -0.035 45.052 45.100 -0.021 0.000 0.651 163 G HN 0.610 nan 8.290 nan 0.000 0.511 164 Y N 2.549 122.725 120.300 -0.206 0.000 2.717 164 Y HA 0.461 4.990 4.550 -0.037 0.000 0.330 164 Y C 0.728 176.348 175.900 -0.466 0.000 1.217 164 Y CA 0.353 58.272 58.100 -0.301 0.000 1.506 164 Y CB 0.833 39.087 38.460 -0.343 0.000 1.268 164 Y HN 0.274 nan 8.280 nan 0.000 0.561 165 S N 5.741 120.896 115.700 -0.909 0.000 2.475 165 S HA 0.267 4.723 4.470 -0.023 0.000 0.281 165 S C 0.188 174.099 174.600 -1.149 0.000 1.198 165 S CA -0.696 57.022 58.200 -0.803 0.000 1.063 165 S CB -0.073 62.863 63.200 -0.440 0.000 0.972 165 S HN 0.626 nan 8.310 nan 0.000 0.486 166 F N 3.303 122.974 119.950 -0.465 0.000 2.769 166 F HA 0.271 4.858 4.527 0.100 0.000 0.304 166 F C 2.008 177.757 175.800 -0.085 0.000 1.158 166 F CA 0.282 58.137 58.000 -0.241 0.000 1.398 166 F CB -0.443 38.517 39.000 -0.067 0.000 1.094 166 F HN 0.904 nan 8.300 nan 0.000 0.553 167 G N 0.059 108.799 108.800 -0.100 0.000 2.143 167 G HA2 -0.312 3.634 3.960 -0.023 0.000 0.248 167 G HA3 -0.312 3.634 3.960 -0.023 0.000 0.248 167 G C -0.171 174.780 174.900 0.084 0.000 0.991 167 G CA 0.432 45.528 45.100 -0.008 0.000 0.689 167 G HN 0.574 nan 8.290 nan 0.000 0.522 168 Y N -3.218 116.997 120.300 -0.142 0.000 2.689 168 Y HA 0.837 5.335 4.550 -0.086 0.000 0.333 168 Y C -0.306 175.441 175.900 -0.256 0.000 1.208 168 Y CA -1.161 56.804 58.100 -0.225 0.000 1.055 168 Y CB 0.559 38.842 38.460 -0.296 0.000 1.304 168 Y HN 1.139 nan 8.280 nan 0.000 0.455 169 A N 1.026 123.690 122.820 -0.260 0.000 2.564 169 A HA 0.864 5.170 4.320 -0.023 0.000 0.288 169 A C -2.396 174.843 177.584 -0.576 0.000 1.164 169 A CA -0.859 50.957 52.037 -0.368 0.000 0.712 169 A CB 1.312 20.181 19.000 -0.218 0.000 1.303 169 A HN 0.623 nan 8.150 nan 0.000 0.418 170 F N 0.307 120.205 119.950 -0.087 0.000 2.499 170 F HA 0.554 5.046 4.527 -0.059 0.000 0.333 170 F C -0.156 175.549 175.800 -0.159 0.000 1.138 170 F CA -0.528 57.424 58.000 -0.081 0.000 0.945 170 F CB 2.276 41.251 39.000 -0.042 0.000 1.181 170 F HN 0.293 nan 8.300 nan 0.000 0.435 171 V N 2.204 122.073 119.914 -0.076 0.000 2.513 171 V HA 0.432 4.538 4.120 -0.023 0.000 0.299 171 V C -1.075 174.965 176.094 -0.090 0.000 1.035 171 V CA -0.668 61.495 62.300 -0.228 0.000 0.889 171 V CB 2.081 33.548 31.823 -0.594 0.000 0.988 171 V HN 0.591 nan 8.190 nan 0.000 0.440 172 D N 2.769 123.095 120.400 -0.124 0.000 2.469 172 D HA 0.492 5.118 4.640 -0.023 0.000 0.251 172 D C -0.683 175.588 176.300 -0.049 0.000 1.173 172 D CA -0.237 53.758 54.000 -0.008 0.000 0.882 172 D CB 0.749 41.550 40.800 0.002 0.000 1.129 172 D HN 0.188 nan 8.370 nan 0.000 0.549 173 F N 1.038 121.014 119.950 0.042 0.000 2.403 173 F HA 0.215 4.727 4.527 -0.025 0.000 0.320 173 F C 2.198 178.034 175.800 0.060 0.000 1.176 173 F CA -0.310 57.728 58.000 0.064 0.000 1.206 173 F CB 0.925 39.966 39.000 0.068 0.000 1.235 173 F HN 0.241 nan 8.300 nan 0.000 0.565 174 T N -0.787 113.922 114.554 0.257 0.000 3.043 174 T HA -0.032 4.304 4.350 -0.023 0.000 0.263 174 T C 0.422 175.214 174.700 0.154 0.000 1.094 174 T CA 0.856 63.051 62.100 0.159 0.000 1.127 174 T CB -0.058 68.887 68.868 0.128 0.000 0.905 174 T HN 0.384 nan 8.240 nan 0.000 0.490 175 S N 0.536 116.351 115.700 0.192 0.000 2.521 175 S HA 0.433 4.889 4.470 -0.023 0.000 0.295 175 S C -0.620 174.049 174.600 0.115 0.000 1.098 175 S CA -0.895 57.383 58.200 0.129 0.000 0.999 175 S CB 1.868 65.126 63.200 0.097 0.000 1.034 175 S HN 0.375 nan 8.310 nan 0.000 0.483 179 S N 0.767 116.089 115.700 -0.630 0.000 2.387 179 S HA -0.267 4.189 4.470 -0.023 0.000 0.230 179 S C 1.731 176.084 174.600 -0.412 0.000 1.035 179 S CA 2.388 60.211 58.200 -0.628 0.000 1.014 179 S CB -0.079 63.073 63.200 -0.079 0.000 0.836 179 S HN 0.321 nan 8.310 nan 0.000 0.466 180 Q N -0.221 119.457 119.800 -0.203 0.000 2.172 180 Q HA -0.045 4.281 4.340 -0.023 0.000 0.200 180 Q C 2.192 178.122 176.000 -0.117 0.000 0.964 180 Q CA 0.938 56.699 55.803 -0.071 0.000 0.855 180 Q CB -0.008 28.752 28.738 0.038 0.000 0.918 180 Q HN 0.605 nan 8.270 nan 0.000 0.444 181 R N -0.345 120.044 120.500 -0.186 0.000 2.127 181 R HA 0.094 4.420 4.340 -0.023 0.000 0.217 181 R C 2.352 178.555 176.300 -0.161 0.000 1.074 181 R CA 0.776 56.789 56.100 -0.145 0.000 0.991 181 R CB -0.222 29.998 30.300 -0.133 0.000 0.895 181 R HN 0.199 nan 8.270 nan 0.000 0.450 182 A N 1.750 124.408 122.820 -0.270 0.000 1.908 182 A HA -0.174 4.133 4.320 -0.023 0.000 0.218 182 A C 2.133 179.688 177.584 -0.049 0.000 1.181 182 A CA 1.317 53.277 52.037 -0.129 0.000 0.627 182 A CB -0.551 18.420 19.000 -0.048 0.000 0.818 182 A HN 0.167 nan 8.150 nan 0.000 0.445 183 I N -0.202 120.318 120.570 -0.083 0.000 2.113 183 I HA -0.279 3.878 4.170 -0.023 0.000 0.238 183 I C 3.127 179.228 176.117 -0.026 0.000 1.070 183 I CA 1.917 63.193 61.300 -0.041 0.000 1.332 183 I CB -0.669 37.289 38.000 -0.071 0.000 1.044 183 I HN 0.447 nan 8.210 nan 0.000 0.402 184 K N 0.692 121.072 120.400 -0.034 0.000 2.074 184 K HA -0.177 4.129 4.320 -0.023 0.000 0.209 184 K C 1.957 178.538 176.600 -0.032 0.000 1.048 184 K CA 2.287 58.560 56.287 -0.024 0.000 0.926 184 K CB -1.570 30.915 32.500 -0.024 0.000 0.713 184 K HN 0.301 nan 8.250 nan 0.000 0.444 185 V N 0.331 120.215 119.914 -0.051 0.000 2.302 185 V HA -0.057 4.049 4.120 -0.023 0.000 0.243 185 V C 2.492 178.542 176.094 -0.073 0.000 1.036 185 V CA 1.606 63.869 62.300 -0.062 0.000 1.020 185 V CB -0.268 31.507 31.823 -0.080 0.000 0.657 185 V HN 0.469 nan 8.190 nan 0.000 0.453 186 L N -0.468 120.701 121.223 -0.089 0.000 2.354 186 L HA 0.156 4.482 4.340 -0.023 0.000 0.212 186 L C 1.294 178.147 176.870 -0.029 0.000 1.091 186 L CA 0.256 55.030 54.840 -0.110 0.000 0.828 186 L CB -0.331 41.569 42.059 -0.265 0.000 0.973 186 L HN 0.312 nan 8.230 nan 0.000 0.461 187 N N 1.292 119.996 118.700 0.006 0.000 2.411 187 N HA -0.004 4.722 4.740 -0.023 0.000 0.265 187 N C 0.936 176.458 175.510 0.019 0.000 1.266 187 N CA 1.377 54.448 53.050 0.035 0.000 0.889 187 N CB 0.868 39.378 38.487 0.038 0.000 1.069 187 N HN 0.383 nan 8.380 nan 0.000 0.476 188 G N 3.110 111.929 108.800 0.031 0.000 2.195 188 G HA2 -0.231 3.715 3.960 -0.023 0.000 0.224 188 G HA3 -0.231 3.715 3.960 -0.023 0.000 0.224 188 G C 0.403 175.303 174.900 0.000 0.000 0.990 188 G CA 0.174 45.281 45.100 0.012 0.000 0.639 188 G HN 0.759 nan 8.290 nan 0.000 0.514 189 I N -0.369 120.198 120.570 -0.003 0.000 2.720 189 I HA 0.712 4.868 4.170 -0.023 0.000 0.287 189 I C -0.058 176.059 176.117 -0.001 0.000 1.090 189 I CA -0.255 61.036 61.300 -0.014 0.000 1.384 189 I CB 1.381 39.360 38.000 -0.035 0.000 1.420 189 I HN -0.055 nan 8.210 nan 0.000 0.575 190 T N 5.954 120.504 114.554 -0.007 0.000 2.874 190 T HA 0.401 4.737 4.350 -0.023 0.000 0.321 190 T C -0.461 174.239 174.700 -0.001 0.000 1.075 190 T CA -0.392 61.707 62.100 -0.001 0.000 0.966 190 T CB 0.859 69.722 68.868 -0.008 0.000 1.001 190 T HN 0.563 nan 8.240 nan 0.000 0.476 191 V N 5.013 124.932 119.914 0.009 0.000 2.513 191 V HA 0.615 4.722 4.120 -0.023 0.000 0.299 191 V C 0.594 176.697 176.094 0.014 0.000 1.035 191 V CA -0.950 61.355 62.300 0.008 0.000 0.889 191 V CB 1.087 32.915 31.823 0.008 0.000 0.988 191 V HN 0.951 nan 8.190 nan 0.000 0.440 192 R N 4.549 125.054 120.500 0.009 0.000 3.405 192 R HA -0.242 4.084 4.340 -0.023 0.000 0.258 192 R C 0.785 177.092 176.300 0.012 0.000 1.030 192 R CA 1.176 57.282 56.100 0.010 0.000 0.691 192 R CB -1.800 28.507 30.300 0.012 0.000 1.093 192 R HN 1.157 nan 8.270 nan 0.000 0.448 193 N N -2.480 116.225 118.700 0.008 0.000 2.965 193 N HA -0.198 4.528 4.740 -0.023 0.000 0.232 193 N C -0.859 174.657 175.510 0.010 0.000 0.913 193 N CA 1.483 54.537 53.050 0.006 0.000 0.981 193 N CB -0.305 38.187 38.487 0.007 0.000 1.077 193 N HN 0.243 nan 8.380 nan 0.000 0.589 194 K N 1.352 121.767 120.400 0.024 0.000 2.182 194 K HA 0.362 4.669 4.320 -0.023 0.000 0.262 194 K C -0.097 176.527 176.600 0.040 0.000 0.957 194 K CA -0.550 55.763 56.287 0.044 0.000 0.842 194 K CB 1.900 34.449 32.500 0.081 0.000 1.099 194 K HN 0.139 nan 8.250 nan 0.000 0.438 195 R N 4.256 124.763 120.500 0.012 0.000 2.204 195 R HA 0.241 4.568 4.340 -0.023 0.000 0.341 195 R C -0.186 176.167 176.300 0.087 0.000 1.035 195 R CA -0.306 55.795 56.100 0.002 0.000 0.887 195 R CB -0.054 30.203 30.300 -0.071 0.000 1.114 195 R HN 0.537 nan 8.270 nan 0.000 0.473 196 L N 3.362 124.655 121.223 0.117 0.000 2.482 196 L HA 0.148 4.474 4.340 -0.023 0.000 0.273 196 L C 0.302 177.288 176.870 0.193 0.000 1.228 196 L CA 0.361 55.309 54.840 0.178 0.000 0.827 196 L CB 0.459 42.593 42.059 0.124 0.000 1.099 196 L HN 0.660 nan 8.230 nan 0.000 0.494 197 K N 1.488 122.020 120.400 0.219 0.000 2.652 197 K HA 0.421 4.727 4.320 -0.023 0.000 0.249 197 K C -1.862 174.813 176.600 0.125 0.000 0.986 197 K CA -0.527 55.869 56.287 0.181 0.000 0.867 197 K CB 1.739 34.408 32.500 0.281 0.000 1.201 197 K HN 0.302 nan 8.250 nan 0.000 0.450 198 V N 3.719 123.702 119.914 0.115 0.000 2.370 198 V HA 0.478 4.584 4.120 -0.023 0.000 0.283 198 V C -0.392 175.729 176.094 0.044 0.000 1.023 198 V CA -0.321 62.046 62.300 0.112 0.000 0.857 198 V CB 1.073 33.008 31.823 0.187 0.000 0.985 198 V HN 0.934 nan 8.190 nan 0.000 0.443 199 S N 3.653 119.359 115.700 0.010 0.000 2.671 199 S HA 0.720 5.176 4.470 -0.023 0.000 0.277 199 S C -1.174 173.412 174.600 -0.023 0.000 1.165 199 S CA -0.940 57.263 58.200 0.005 0.000 0.822 199 S CB 1.041 64.281 63.200 0.067 0.000 1.150 199 S HN 0.325 nan 8.310 nan 0.000 0.479 200 Y N 0.529 120.870 120.300 0.069 0.000 2.397 200 Y HA 0.517 5.051 4.550 -0.026 0.000 0.335 200 Y C 1.555 177.511 175.900 0.094 0.000 1.213 200 Y CA 0.474 58.623 58.100 0.081 0.000 1.391 200 Y CB 0.749 39.247 38.460 0.063 0.000 1.293 200 Y HN 0.950 nan 8.280 nan 0.000 0.557 201 A N 2.917 125.918 122.820 0.300 0.000 1.911 201 A HA 0.142 4.448 4.320 -0.023 0.000 0.212 201 A C 0.722 178.416 177.584 0.184 0.000 1.189 201 A CA 0.463 52.652 52.037 0.253 0.000 0.639 201 A CB 0.058 19.234 19.000 0.294 0.000 0.839 201 A HN 0.746 nan 8.150 nan 0.000 0.449 202 R N 0.588 121.198 120.500 0.182 0.000 2.402 202 R HA 0.390 4.717 4.340 -0.023 0.000 0.290 202 R C -2.805 173.522 176.300 0.045 0.000 1.321 202 R CA -1.629 54.529 56.100 0.096 0.000 1.283 202 R CB 0.918 31.258 30.300 0.067 0.000 1.111 202 R HN 0.282 nan 8.270 nan 0.000 0.578 207 S N 0.346 116.063 115.700 0.028 0.000 2.528 207 S HA 0.010 4.466 4.470 -0.023 0.000 0.244 207 S C 1.346 175.970 174.600 0.039 0.000 0.982 207 S CA 1.298 59.517 58.200 0.033 0.000 0.953 207 S CB 0.032 63.243 63.200 0.018 0.000 0.754 207 S HN 0.365 nan 8.310 nan 0.000 0.529 208 I N -0.730 119.860 120.570 0.034 0.000 3.809 208 I HA 0.206 4.362 4.170 -0.023 0.000 0.325 208 I C -0.117 176.020 176.117 0.034 0.000 1.447 208 I CA 0.094 61.413 61.300 0.032 0.000 1.027 208 I CB 0.347 38.352 38.000 0.008 0.000 1.567 208 I HN -0.099 nan 8.210 nan 0.000 0.616 209 K N -0.073 120.351 120.400 0.040 0.000 2.521 209 K HA 0.342 4.648 4.320 -0.023 0.000 0.213 209 K C -0.008 176.621 176.600 0.049 0.000 1.223 209 K CA 0.224 56.534 56.287 0.038 0.000 1.013 209 K CB 1.037 33.552 32.500 0.024 0.000 1.017 209 K HN 0.142 nan 8.250 nan 0.000 0.591 210 D N -0.789 119.646 120.400 0.058 0.000 2.430 210 D HA 0.089 4.715 4.640 -0.023 0.000 0.289 210 D C -0.306 176.046 176.300 0.086 0.000 1.215 210 D CA 0.520 54.557 54.000 0.062 0.000 0.838 210 D CB 1.047 41.875 40.800 0.047 0.000 1.290 210 D HN -0.158 nan 8.370 nan 0.000 0.521 211 T N 0.059 114.669 114.554 0.094 0.000 3.415 211 T HA 0.265 4.601 4.350 -0.023 0.000 0.282 211 T C -0.592 174.180 174.700 0.121 0.000 1.007 211 T CA -0.408 61.770 62.100 0.130 0.000 0.958 211 T CB -0.146 68.788 68.868 0.110 0.000 1.171 211 T HN -0.043 nan 8.240 nan 0.000 0.500 212 N N 1.376 120.148 118.700 0.121 0.000 2.558 212 N HA 0.460 5.186 4.740 -0.023 0.000 0.285 212 N C -1.578 174.035 175.510 0.171 0.000 1.112 212 N CA -0.488 52.639 53.050 0.128 0.000 0.857 212 N CB 0.706 39.261 38.487 0.112 0.000 1.376 212 N HN -0.032 nan 8.380 nan 0.000 0.526 213 L N 3.138 124.457 121.223 0.160 0.000 2.322 213 L HA 0.484 4.810 4.340 -0.023 0.000 0.279 213 L C -1.007 175.942 176.870 0.133 0.000 1.036 213 L CA -0.735 54.194 54.840 0.149 0.000 0.807 213 L CB 0.779 42.913 42.059 0.126 0.000 1.226 213 L HN 0.550 nan 8.230 nan 0.000 0.433 214 Y N 4.015 124.259 120.300 -0.094 0.000 2.334 214 Y HA 0.568 5.104 4.550 -0.022 0.000 0.336 214 Y C -0.456 175.282 175.900 -0.270 0.000 0.960 214 Y CA -1.353 56.522 58.100 -0.376 0.000 1.164 214 Y CB 1.270 39.550 38.460 -0.301 0.000 1.155 214 Y HN 0.332 nan 8.280 nan 0.000 0.478 215 V N 4.070 123.567 119.914 -0.695 0.000 2.472 215 V HA 0.915 5.021 4.120 -0.023 0.000 0.290 215 V C -0.202 175.484 176.094 -0.681 0.000 1.037 215 V CA 0.063 62.065 62.300 -0.496 0.000 0.908 215 V CB 0.945 32.625 31.823 -0.238 0.000 0.985 215 V HN 0.885 nan 8.190 nan 0.000 0.454 216 T N 0.480 114.769 114.554 -0.441 0.000 2.864 216 T HA 0.569 4.905 4.350 -0.023 0.000 0.289 216 T C 0.225 174.819 174.700 -0.176 0.000 1.082 216 T CA 0.021 61.907 62.100 -0.357 0.000 1.009 216 T CB 1.392 70.069 68.868 -0.320 0.000 1.234 216 T HN 1.622 nan 8.240 nan 0.000 0.526 217 N N -0.587 118.038 118.700 -0.124 0.000 2.747 217 N HA -0.135 4.591 4.740 -0.023 0.000 0.249 217 N C -0.545 174.932 175.510 -0.054 0.000 1.107 217 N CA 0.563 53.571 53.050 -0.070 0.000 0.707 217 N CB -1.864 36.590 38.487 -0.055 0.000 1.054 217 N HN 0.742 nan 8.380 nan 0.000 0.555 218 L N -0.263 120.921 121.223 -0.065 0.000 2.479 218 L HA 0.417 4.743 4.340 -0.023 0.000 0.248 218 L C -1.410 175.446 176.870 -0.024 0.000 1.205 218 L CA -1.539 53.279 54.840 -0.037 0.000 0.817 218 L CB 0.199 42.228 42.059 -0.049 0.000 1.162 218 L HN 0.026 nan 8.230 nan 0.000 0.486 219 P HA 0.149 nan 4.420 nan 0.000 0.282 219 P C -0.416 176.880 177.300 -0.007 0.000 1.274 219 P CA -0.297 62.800 63.100 -0.005 0.000 0.770 219 P CB 0.569 32.271 31.700 0.004 0.000 0.867 220 R N 1.309 121.805 120.500 -0.007 0.000 2.369 220 R HA -0.035 4.292 4.340 -0.023 0.000 0.200 220 R C 1.175 177.474 176.300 -0.002 0.000 1.046 220 R CA 0.824 56.920 56.100 -0.006 0.000 1.057 220 R CB -0.683 29.615 30.300 -0.004 0.000 0.888 220 R HN 0.426 nan 8.270 nan 0.000 0.474 221 T N -0.607 113.948 114.554 0.000 0.000 3.040 221 T HA 0.229 4.565 4.350 -0.023 0.000 0.266 221 T C 0.585 175.288 174.700 0.005 0.000 1.005 221 T CA -0.329 61.773 62.100 0.003 0.000 0.906 221 T CB 0.224 69.095 68.868 0.004 0.000 1.082 221 T HN 0.076 nan 8.240 nan 0.000 0.531 222 I N 3.582 124.155 120.570 0.004 0.000 2.634 222 I HA 0.310 4.467 4.170 -0.023 0.000 0.284 222 I C 0.285 176.407 176.117 0.007 0.000 1.124 222 I CA 0.190 61.496 61.300 0.009 0.000 1.417 222 I CB 1.018 39.025 38.000 0.010 0.000 1.396 222 I HN 0.352 nan 8.210 nan 0.000 0.571 223 T N 1.719 116.280 114.554 0.013 0.000 2.916 223 T HA 0.290 4.626 4.350 -0.023 0.000 0.292 223 T C 0.633 175.342 174.700 0.015 0.000 1.064 223 T CA -0.852 61.254 62.100 0.011 0.000 1.011 223 T CB 1.675 70.550 68.868 0.012 0.000 1.152 223 T HN 0.547 nan 8.240 nan 0.000 0.510 224 D N 0.967 121.371 120.400 0.008 0.000 2.172 224 D HA -0.171 4.455 4.640 -0.023 0.000 0.196 224 D C 1.353 177.672 176.300 0.031 0.000 0.999 224 D CA 1.575 55.580 54.000 0.009 0.000 0.856 224 D CB 0.008 40.808 40.800 0.001 0.000 0.934 224 D HN 0.633 nan 8.370 nan 0.000 0.453 225 D N 1.281 121.699 120.400 0.031 0.000 2.108 225 D HA -0.197 4.429 4.640 -0.023 0.000 0.190 225 D C 2.132 178.465 176.300 0.057 0.000 0.995 225 D CA 1.094 55.116 54.000 0.038 0.000 0.834 225 D CB -0.485 40.331 40.800 0.028 0.000 0.967 225 D HN 0.411 nan 8.370 nan 0.000 0.446 226 Q N 0.043 119.875 119.800 0.054 0.000 2.135 226 Q HA -0.141 4.185 4.340 -0.023 0.000 0.204 226 Q C 2.321 178.394 176.000 0.120 0.000 0.981 226 Q CA 0.656 56.500 55.803 0.069 0.000 0.856 226 Q CB -0.170 28.601 28.738 0.054 0.000 0.902 226 Q HN 0.159 nan 8.270 nan 0.000 0.425 227 L N 1.703 122.999 121.223 0.122 0.000 1.976 227 L HA -0.209 4.117 4.340 -0.023 0.000 0.209 227 L C 2.098 179.153 176.870 0.309 0.000 1.071 227 L CA 2.051 57.008 54.840 0.194 0.000 0.746 227 L CB -0.784 41.298 42.059 0.037 0.000 0.890 227 L HN 0.274 nan 8.230 nan 0.000 0.432 228 D N -1.581 118.921 120.400 0.169 0.000 2.104 228 D HA -0.224 4.402 4.640 -0.023 0.000 0.194 228 D C 1.615 178.022 176.300 0.178 0.000 0.994 228 D CA 1.936 56.038 54.000 0.170 0.000 0.830 228 D CB 0.192 41.046 40.800 0.090 0.000 0.959 228 D HN 0.386 nan 8.370 nan 0.000 0.452 229 T N 0.529 115.157 114.554 0.123 0.000 2.946 229 T HA -0.089 4.247 4.350 -0.023 0.000 0.271 229 T C 1.904 176.651 174.700 0.078 0.000 1.104 229 T CA 0.575 62.723 62.100 0.079 0.000 1.114 229 T CB 0.054 68.956 68.868 0.056 0.000 0.867 229 T HN 0.298 nan 8.240 nan 0.000 0.513 230 I N -1.266 119.392 120.570 0.147 0.000 2.927 230 I HA 0.121 4.278 4.170 -0.023 0.000 0.268 230 I C 1.413 177.511 176.117 -0.032 0.000 1.153 230 I CA 0.675 62.007 61.300 0.053 0.000 1.459 230 I CB 0.081 38.115 38.000 0.055 0.000 1.149 230 I HN 0.176 nan 8.210 nan 0.000 0.443 231 F N 0.711 120.784 119.950 0.206 0.000 2.374 231 F HA 0.205 4.718 4.527 -0.023 0.000 0.291 231 F C 2.507 178.527 175.800 0.367 0.000 1.084 231 F CA 0.699 58.920 58.000 0.368 0.000 1.413 231 F CB -1.088 38.043 39.000 0.217 0.000 1.099 231 F HN -0.070 nan 8.300 nan 0.000 0.534 232 G N 0.089 109.090 108.800 0.334 0.000 2.527 232 G HA2 -0.304 3.642 3.960 -0.023 0.000 0.219 232 G HA3 -0.304 3.642 3.960 -0.023 0.000 0.219 232 G C 1.682 176.609 174.900 0.046 0.000 1.117 232 G CA 0.866 46.091 45.100 0.209 0.000 0.759 232 G HN 0.310 nan 8.290 nan 0.000 0.556 233 K N -0.602 119.738 120.400 -0.101 0.000 2.209 233 K HA -0.096 4.211 4.320 -0.023 0.000 0.204 233 K C 1.308 177.475 176.600 -0.720 0.000 1.048 233 K CA 1.038 57.049 56.287 -0.460 0.000 0.940 233 K CB -0.171 31.906 32.500 -0.705 0.000 0.729 233 K HN 0.473 nan 8.250 nan 0.000 0.451 234 Y N -0.930 119.362 120.300 -0.012 0.000 2.467 234 Y HA 0.353 4.889 4.550 -0.023 0.000 0.250 234 Y C 0.742 176.505 175.900 -0.228 0.000 1.155 234 Y CA 0.093 58.108 58.100 -0.142 0.000 1.249 234 Y CB 1.555 39.877 38.460 -0.230 0.000 1.146 234 Y HN 0.159 nan 8.280 nan 0.000 0.524 235 G N -0.675 108.142 108.800 0.029 0.000 2.361 235 G HA2 0.097 4.043 3.960 -0.023 0.000 0.305 235 G HA3 0.097 4.043 3.960 -0.023 0.000 0.305 235 G C -1.235 173.814 174.900 0.248 0.000 1.367 235 G CA -0.779 44.345 45.100 0.041 0.000 0.951 235 G HN -0.016 nan 8.290 nan 0.000 0.615 236 S N -0.726 115.094 115.700 0.199 0.000 2.575 236 S HA 0.267 4.723 4.470 -0.023 0.000 0.295 236 S C 0.753 175.547 174.600 0.323 0.000 1.267 236 S CA -0.131 58.190 58.200 0.201 0.000 1.074 236 S CB -0.484 62.794 63.200 0.131 0.000 0.829 236 S HN 0.708 nan 8.310 nan 0.000 0.497 237 I N 6.913 127.610 120.570 0.212 0.000 2.316 237 I HA 0.137 4.293 4.170 -0.023 0.000 0.286 237 I C 1.250 177.384 176.117 0.029 0.000 1.107 237 I CA -0.552 60.806 61.300 0.096 0.000 1.219 237 I CB 0.816 38.850 38.000 0.056 0.000 1.455 237 I HN 0.668 nan 8.210 nan 0.000 0.498 238 V N 3.400 123.333 119.914 0.032 0.000 3.330 238 V HA -0.074 4.033 4.120 -0.023 0.000 0.273 238 V C 0.525 176.610 176.094 -0.014 0.000 1.179 238 V CA 1.043 63.352 62.300 0.015 0.000 1.174 238 V CB -1.265 30.573 31.823 0.026 0.000 0.794 238 V HN 0.994 nan 8.190 nan 0.000 0.527 239 Q N -0.623 119.148 119.800 -0.048 0.000 3.163 239 Q HA 0.336 4.662 4.340 -0.023 0.000 0.182 239 Q C -1.720 174.227 176.000 -0.089 0.000 0.996 239 Q CA -0.868 54.906 55.803 -0.050 0.000 1.181 239 Q CB 0.284 29.003 28.738 -0.031 0.000 1.908 239 Q HN 0.523 nan 8.270 nan 0.000 0.577 240 K N 1.666 122.018 120.400 -0.080 0.000 2.318 240 K HA 0.619 4.925 4.320 -0.023 0.000 0.249 240 K C -0.939 175.633 176.600 -0.046 0.000 0.942 240 K CA -0.807 55.413 56.287 -0.111 0.000 0.808 240 K CB 1.791 34.206 32.500 -0.142 0.000 1.189 240 K HN 0.640 nan 8.250 nan 0.000 0.428 241 N N 3.180 121.870 118.700 -0.016 0.000 2.607 241 N HA 0.254 4.980 4.740 -0.023 0.000 0.271 241 N C -1.227 174.319 175.510 0.060 0.000 1.142 241 N CA -0.408 52.669 53.050 0.044 0.000 0.810 241 N CB 0.795 39.340 38.487 0.096 0.000 1.306 241 N HN 0.656 nan 8.380 nan 0.000 0.536 242 I N 3.706 124.286 120.570 0.018 0.000 2.322 242 I HA 0.125 4.281 4.170 -0.023 0.000 0.292 242 I C -0.079 176.063 176.117 0.041 0.000 1.060 242 I CA -0.641 60.665 61.300 0.010 0.000 1.309 242 I CB 0.653 38.647 38.000 -0.010 0.000 1.415 242 I HN 0.343 nan 8.210 nan 0.000 0.492 243 L N 8.247 129.510 121.223 0.067 0.000 2.433 243 L HA 0.210 4.537 4.340 -0.023 0.000 0.275 243 L C 0.649 177.545 176.870 0.044 0.000 1.128 243 L CA 0.713 55.603 54.840 0.083 0.000 0.875 243 L CB -0.388 41.751 42.059 0.134 0.000 1.171 243 L HN 0.512 nan 8.230 nan 0.000 0.463 244 R N 1.090 121.612 120.500 0.037 0.000 2.797 244 R HA 0.390 4.716 4.340 -0.023 0.000 0.251 244 R C -0.550 175.765 176.300 0.025 0.000 1.107 244 R CA -1.074 55.041 56.100 0.024 0.000 1.084 244 R CB 0.998 31.308 30.300 0.017 0.000 1.205 244 R HN 0.483 nan 8.270 nan 0.000 0.515 245 D N 0.780 121.191 120.400 0.018 0.000 2.256 245 D HA 0.043 4.670 4.640 -0.023 0.000 0.250 245 D C 0.333 176.642 176.300 0.014 0.000 1.093 245 D CA -0.139 53.871 54.000 0.017 0.000 0.882 245 D CB 1.203 42.011 40.800 0.013 0.000 1.185 245 D HN 0.229 nan 8.370 nan 0.000 0.437 246 K N 3.447 123.856 120.400 0.014 0.000 1.973 246 K HA -0.117 4.189 4.320 -0.023 0.000 0.212 246 K C 1.839 178.444 176.600 0.008 0.000 1.047 246 K CA 0.613 56.907 56.287 0.011 0.000 0.937 246 K CB -0.870 31.636 32.500 0.010 0.000 0.721 246 K HN 0.487 nan 8.250 nan 0.000 0.440 247 L N 1.141 122.368 121.223 0.007 0.000 1.955 247 L HA -0.191 4.135 4.340 -0.023 0.000 0.213 247 L C 2.067 178.941 176.870 0.005 0.000 1.072 247 L CA 1.971 56.815 54.840 0.006 0.000 0.755 247 L CB -0.562 41.500 42.059 0.006 0.000 0.888 247 L HN 0.217 nan 8.230 nan 0.000 0.432 248 T N -0.750 113.808 114.554 0.006 0.000 2.995 248 T HA 0.031 4.368 4.350 -0.023 0.000 0.269 248 T C 1.309 176.013 174.700 0.006 0.000 1.091 248 T CA 0.946 63.049 62.100 0.006 0.000 1.128 248 T CB -0.204 68.667 68.868 0.006 0.000 0.891 248 T HN 0.759 nan 8.240 nan 0.000 0.492 249 G N 1.653 110.457 108.800 0.007 0.000 2.322 249 G HA2 -0.308 3.638 3.960 -0.023 0.000 0.264 249 G HA3 -0.308 3.638 3.960 -0.023 0.000 0.264 249 G C 0.399 175.304 174.900 0.007 0.000 0.992 249 G CA 0.121 45.225 45.100 0.007 0.000 0.624 249 G HN 0.376 nan 8.290 nan 0.000 0.543 250 R N 1.309 121.813 120.500 0.006 0.000 2.643 250 R HA 0.396 4.722 4.340 -0.023 0.000 0.270 250 R C -1.897 174.407 176.300 0.006 0.000 1.061 250 R CA -1.783 54.321 56.100 0.005 0.000 1.107 250 R CB -0.158 30.144 30.300 0.004 0.000 0.999 250 R HN 0.252 nan 8.270 nan 0.000 0.460 251 P HA 0.265 nan 4.420 nan 0.000 0.302 251 P C -0.387 176.915 177.300 0.003 0.000 1.301 251 P CA -0.328 62.775 63.100 0.005 0.000 0.745 251 P CB 0.653 32.353 31.700 -0.000 0.000 1.331 252 R N -1.897 118.603 120.500 -0.001 0.000 3.018 252 R HA 0.575 4.901 4.340 -0.023 0.000 0.243 252 R C 1.297 177.581 176.300 -0.027 0.000 1.315 252 R CA -0.765 55.331 56.100 -0.006 0.000 1.039 252 R CB 0.011 30.315 30.300 0.006 0.000 1.315 252 R HN 0.429 nan 8.270 nan 0.000 0.492 253 G N 0.144 108.922 108.800 -0.038 0.000 2.956 253 G HA2 0.111 4.058 3.960 -0.023 0.000 0.207 253 G HA3 0.111 4.058 3.960 -0.023 0.000 0.207 253 G C 0.296 175.122 174.900 -0.122 0.000 1.162 253 G CA 0.294 45.356 45.100 -0.063 0.000 0.796 253 G HN 0.256 nan 8.290 nan 0.000 0.527 254 V N -3.505 116.331 119.914 -0.131 0.000 2.994 254 V HA 0.998 5.105 4.120 -0.023 0.000 0.318 254 V C -0.139 175.834 176.094 -0.203 0.000 1.085 254 V CA -0.688 61.459 62.300 -0.254 0.000 0.998 254 V CB 1.492 33.192 31.823 -0.205 0.000 1.063 254 V HN 0.747 nan 8.190 nan 0.000 0.447 255 A N 1.378 123.988 122.820 -0.350 0.000 2.490 255 A HA 0.805 5.112 4.320 -0.023 0.000 0.292 255 A C -1.824 175.511 177.584 -0.414 0.000 1.047 255 A CA -0.560 51.352 52.037 -0.208 0.000 0.632 255 A CB 0.884 19.784 19.000 -0.167 0.000 1.323 255 A HN 0.949 nan 8.150 nan 0.000 0.448 256 F N -0.335 119.577 119.950 -0.063 0.000 2.520 256 F HA 0.665 5.180 4.527 -0.021 0.000 0.322 256 F C 0.023 175.704 175.800 -0.198 0.000 1.103 256 F CA -0.549 57.421 58.000 -0.049 0.000 0.926 256 F CB 2.411 41.422 39.000 0.019 0.000 1.154 256 F HN 0.509 nan 8.300 nan 0.000 0.453 257 V N 3.380 123.230 119.914 -0.106 0.000 2.532 257 V HA 0.806 4.912 4.120 -0.023 0.000 0.294 257 V C -0.893 175.061 176.094 -0.233 0.000 1.036 257 V CA -0.300 61.813 62.300 -0.313 0.000 0.876 257 V CB 1.248 32.618 31.823 -0.755 0.000 1.012 257 V HN 0.877 nan 8.190 nan 0.000 0.432 258 R N 4.990 125.388 120.500 -0.170 0.000 2.346 258 R HA 0.766 5.092 4.340 -0.023 0.000 0.311 258 R C -1.095 175.116 176.300 -0.148 0.000 0.983 258 R CA -0.288 55.760 56.100 -0.087 0.000 0.880 258 R CB 0.939 31.236 30.300 -0.004 0.000 1.100 258 R HN 0.812 nan 8.270 nan 0.000 0.453 259 Y N 0.330 120.673 120.300 0.073 0.000 2.616 259 Y HA 0.306 4.841 4.550 -0.024 0.000 0.389 259 Y C 1.734 177.664 175.900 0.050 0.000 1.342 259 Y CA 0.469 58.614 58.100 0.077 0.000 1.625 259 Y CB 0.990 39.509 38.460 0.099 0.000 1.685 259 Y HN 0.788 nan 8.280 nan 0.000 0.650 260 N N -0.985 117.878 118.700 0.272 0.000 2.606 260 N HA 0.107 4.833 4.740 -0.023 0.000 0.208 260 N C -0.587 174.981 175.510 0.097 0.000 1.046 260 N CA 0.637 53.766 53.050 0.132 0.000 0.891 260 N CB 0.139 38.689 38.487 0.104 0.000 1.344 260 N HN 0.446 nan 8.380 nan 0.000 0.437 261 K N 0.036 120.491 120.400 0.092 0.000 2.206 261 K HA 0.658 4.964 4.320 -0.023 0.000 0.264 261 K C 0.755 177.390 176.600 0.059 0.000 0.967 261 K CA 0.022 56.339 56.287 0.051 0.000 0.844 261 K CB 0.407 32.918 32.500 0.019 0.000 1.099 261 K HN 0.408 nan 8.250 nan 0.000 0.441 262 R N 0.887 121.420 120.500 0.055 0.000 2.303 262 R HA -0.018 4.308 4.340 -0.023 0.000 0.225 262 R C 2.301 178.616 176.300 0.026 0.000 1.114 262 R CA 2.396 58.532 56.100 0.060 0.000 1.007 262 R CB -1.544 28.785 30.300 0.047 0.000 0.861 262 R HN 1.070 nan 8.270 nan 0.000 0.471 263 E N 1.385 121.586 120.200 0.002 0.000 2.072 263 E HA -0.183 4.153 4.350 -0.023 0.000 0.190 263 E C 1.960 178.519 176.600 -0.069 0.000 0.982 263 E CA 1.286 57.673 56.400 -0.022 0.000 0.803 263 E CB -0.358 29.332 29.700 -0.016 0.000 0.755 263 E HN 0.894 nan 8.360 nan 0.000 0.453 264 E N 0.403 120.524 120.200 -0.131 0.000 2.028 264 E HA 0.059 4.395 4.350 -0.023 0.000 0.191 264 E C 2.538 178.902 176.600 -0.393 0.000 0.988 264 E CA 0.928 57.146 56.400 -0.303 0.000 0.799 264 E CB -0.285 29.094 29.700 -0.535 0.000 0.755 264 E HN 0.486 nan 8.360 nan 0.000 0.447 265 A N 1.524 124.191 122.820 -0.255 0.000 1.903 265 A HA -0.317 3.989 4.320 -0.023 0.000 0.219 265 A C 2.243 179.837 177.584 0.017 0.000 1.191 265 A CA 1.808 53.910 52.037 0.108 0.000 0.638 265 A CB -0.577 18.578 19.000 0.258 0.000 0.823 265 A HN 0.122 nan 8.150 nan 0.000 0.451 266 Q N -0.824 118.966 119.800 -0.018 0.000 2.119 266 Q HA -0.155 4.171 4.340 -0.023 0.000 0.201 266 Q C 2.011 177.968 176.000 -0.071 0.000 0.972 266 Q CA 1.734 57.522 55.803 -0.026 0.000 0.847 266 Q CB -0.388 28.343 28.738 -0.013 0.000 0.903 266 Q HN 0.876 nan 8.270 nan 0.000 0.433 267 E N -0.519 119.625 120.200 -0.095 0.000 2.150 267 E HA -0.123 4.213 4.350 -0.023 0.000 0.193 267 E C 1.656 178.091 176.600 -0.275 0.000 0.985 267 E CA 0.763 57.107 56.400 -0.093 0.000 0.814 267 E CB 0.150 29.854 29.700 0.007 0.000 0.752 267 E HN 0.281 nan 8.360 nan 0.000 0.466 268 A N 1.334 123.921 122.820 -0.388 0.000 1.855 268 A HA -0.149 4.157 4.320 -0.023 0.000 0.215 268 A C 2.145 179.509 177.584 -0.366 0.000 1.191 268 A CA 1.237 52.880 52.037 -0.658 0.000 0.613 268 A CB -0.661 18.225 19.000 -0.191 0.000 0.829 268 A HN 0.286 nan 8.150 nan 0.000 0.442 269 I N 0.265 120.747 120.570 -0.146 0.000 2.264 269 I HA -0.278 3.878 4.170 -0.023 0.000 0.248 269 I C 3.164 179.222 176.117 -0.099 0.000 1.111 269 I CA 1.396 62.648 61.300 -0.080 0.000 1.382 269 I CB -0.393 37.598 38.000 -0.015 0.000 1.060 269 I HN 0.470 nan 8.210 nan 0.000 0.418 270 S N 0.874 116.509 115.700 -0.108 0.000 2.357 270 S HA -0.026 4.431 4.470 -0.023 0.000 0.221 270 S C 2.276 176.815 174.600 -0.101 0.000 1.031 270 S CA 1.376 59.528 58.200 -0.080 0.000 0.982 270 S CB -0.525 62.640 63.200 -0.059 0.000 0.853 270 S HN 0.388 nan 8.310 nan 0.000 0.458 271 A N 1.233 123.955 122.820 -0.164 0.000 1.828 271 A HA 0.073 4.379 4.320 -0.023 0.000 0.215 271 A C 2.119 179.608 177.584 -0.158 0.000 1.203 271 A CA 1.569 53.510 52.037 -0.160 0.000 0.614 271 A CB -0.868 17.975 19.000 -0.262 0.000 0.844 271 A HN 0.515 nan 8.150 nan 0.000 0.445 272 L N 0.271 121.341 121.223 -0.255 0.000 2.465 272 L HA -0.042 4.284 4.340 -0.023 0.000 0.224 272 L C 0.163 176.969 176.870 -0.107 0.000 1.145 272 L CA -0.166 54.557 54.840 -0.195 0.000 0.834 272 L CB -0.718 41.159 42.059 -0.303 0.000 0.944 272 L HN 0.306 nan 8.230 nan 0.000 0.451 273 N N 2.720 121.369 118.700 -0.084 0.000 2.440 273 N HA -0.023 4.703 4.740 -0.023 0.000 0.265 273 N C -0.460 175.025 175.510 -0.042 0.000 1.239 273 N CA 0.453 53.471 53.050 -0.052 0.000 0.909 273 N CB 0.106 38.569 38.487 -0.040 0.000 1.066 273 N HN 0.310 nan 8.380 nan 0.000 0.474 274 N N -0.333 118.346 118.700 -0.035 0.000 2.623 274 N HA -0.163 4.563 4.740 -0.023 0.000 0.271 274 N C 0.003 175.496 175.510 -0.027 0.000 1.206 274 N CA -0.438 52.596 53.050 -0.028 0.000 0.666 274 N CB -1.057 37.416 38.487 -0.022 0.000 0.887 274 N HN 0.198 nan 8.380 nan 0.000 0.554 284 L N -0.242 120.965 121.223 -0.027 0.000 4.684 284 L HA 0.219 4.545 4.340 -0.023 0.000 0.218 284 L C -1.566 175.280 176.870 -0.039 0.000 1.048 284 L CA -0.088 54.732 54.840 -0.033 0.000 0.929 284 L CB 0.983 43.028 42.059 -0.024 0.000 1.404 284 L HN 0.746 nan 8.230 nan 0.000 0.319 285 S N 1.399 117.067 115.700 -0.055 0.000 2.575 285 S HA 0.815 5.271 4.470 -0.023 0.000 0.278 285 S C -0.653 173.909 174.600 -0.063 0.000 1.139 285 S CA -0.523 57.646 58.200 -0.051 0.000 0.954 285 S CB 2.610 65.781 63.200 -0.048 0.000 1.054 285 S HN 0.627 nan 8.310 nan 0.000 0.483 286 V N -0.497 119.401 119.914 -0.027 0.000 2.823 286 V HA 1.104 5.211 4.120 -0.023 0.000 0.312 286 V C -0.183 175.928 176.094 0.027 0.000 1.072 286 V CA -0.512 61.789 62.300 0.001 0.000 0.937 286 V CB 0.939 32.791 31.823 0.047 0.000 1.013 286 V HN 1.279 nan 8.190 nan 0.000 0.430 287 R N 2.548 123.085 120.500 0.061 0.000 2.855 287 R HA 0.743 5.069 4.340 -0.023 0.000 0.274 287 R C -1.699 174.674 176.300 0.121 0.000 0.997 287 R CA -0.209 55.941 56.100 0.082 0.000 0.856 287 R CB 0.017 30.365 30.300 0.079 0.000 1.378 287 R HN 0.916 nan 8.270 nan 0.000 0.462 288 L N 1.085 122.377 121.223 0.114 0.000 2.448 288 L HA 0.836 5.163 4.340 -0.023 0.000 0.258 288 L C 1.797 178.751 176.870 0.141 0.000 1.104 288 L CA -0.167 54.751 54.840 0.129 0.000 0.800 288 L CB 0.741 42.858 42.059 0.096 0.000 1.241 288 L HN 1.282 nan 8.230 nan 0.000 0.472 289 A N 0.000 122.909 122.820 0.148 0.000 2.254 289 A HA 0.000 4.306 4.320 -0.023 0.000 0.244 289 A CA 0.000 52.110 52.037 0.121 0.000 0.836 289 A CB 0.000 19.045 19.000 0.074 0.000 0.831 289 A HN 0.000 nan 8.150 nan 0.000 0.486