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 1b7f_1_B DATA FIRST_RESID 123 DATA SEQUENCE SNTNLIVNYL PQDMTDRELY ALFRAIGPIN TCRIMRDYKT GYSYGYAFVD DATA SEQUENCE FTSEMDSQRA IKVLNGITVR NKRLKVSYAR PGGESIKDTN LYVTNLPRTI DATA SEQUENCE TDDQLDTIFG KYGSIVQKNI LRDKLTGRPR GVAFVRYNKR EEAQEAISAL DATA SEQUENCE NNVIPEGGSQ PLSVRLA 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 123 S HA 0.000 nan 4.470 nan 0.000 0.327 123 S C 0.000 174.264 174.600 -0.560 0.000 1.055 123 S CA 0.000 57.901 58.200 -0.498 0.000 1.107 123 S CB 0.000 63.026 63.200 -0.290 0.000 0.593 124 N N 0.897 119.494 118.700 -0.171 0.000 2.019 124 N HA 0.287 5.027 4.740 -0.000 0.000 0.197 124 N C 1.522 177.119 175.510 0.146 0.000 1.232 124 N CA 1.225 54.245 53.050 -0.049 0.000 1.059 124 N CB 0.359 38.843 38.487 -0.004 0.000 1.352 124 N HN 0.261 nan 8.380 nan 0.000 0.428 125 T N -2.570 112.082 114.554 0.163 0.000 3.014 125 T HA 0.228 4.578 4.350 -0.000 0.000 0.250 125 T C 0.314 175.175 174.700 0.269 0.000 1.060 125 T CA -0.106 62.133 62.100 0.230 0.000 1.040 125 T CB -0.589 68.390 68.868 0.185 0.000 0.971 125 T HN 0.229 nan 8.240 nan 0.000 0.497 126 N N 0.965 119.802 118.700 0.227 0.000 2.488 126 N HA 0.439 5.179 4.740 -0.000 0.000 0.274 126 N C -0.918 174.754 175.510 0.269 0.000 1.111 126 N CA -0.510 52.669 53.050 0.215 0.000 0.974 126 N CB 0.489 39.064 38.487 0.146 0.000 1.089 126 N HN 0.285 nan 8.380 nan 0.000 0.465 127 L N 3.344 124.699 121.223 0.221 0.000 2.333 127 L HA 0.581 4.921 4.340 -0.000 0.000 0.269 127 L C -0.509 176.435 176.870 0.123 0.000 1.010 127 L CA -1.099 53.827 54.840 0.142 0.000 0.818 127 L CB 2.003 44.104 42.059 0.071 0.000 1.306 127 L HN 0.547 nan 8.230 nan 0.000 0.430 128 I N 1.782 122.372 120.570 0.033 0.000 2.410 128 I HA 0.370 4.540 4.170 -0.000 0.000 0.286 128 I C -0.850 175.175 176.117 -0.153 0.000 1.009 128 I CA -0.423 60.786 61.300 -0.151 0.000 1.111 128 I CB 1.572 39.510 38.000 -0.104 0.000 1.262 128 I HN 0.199 nan 8.210 nan 0.000 0.443 129 V N 7.821 127.612 119.914 -0.204 0.000 2.383 129 V HA 0.468 4.588 4.120 -0.000 0.000 0.275 129 V C 0.054 176.083 176.094 -0.108 0.000 1.036 129 V CA -0.589 61.654 62.300 -0.096 0.000 0.889 129 V CB 0.904 32.669 31.823 -0.097 0.000 0.985 129 V HN 0.686 nan 8.190 nan 0.000 0.459 130 N N 2.760 121.384 118.700 -0.127 0.000 2.384 130 N HA 0.506 5.246 4.740 -0.000 0.000 0.301 130 N C -0.880 174.476 175.510 -0.258 0.000 1.133 130 N CA -0.480 52.362 53.050 -0.346 0.000 0.853 130 N CB 1.532 39.610 38.487 -0.682 0.000 1.241 130 N HN 0.624 nan 8.380 nan 0.000 0.502 131 Y N -1.081 119.243 120.300 0.039 0.000 3.128 131 Y HA -0.186 4.364 4.550 0.000 0.000 0.187 131 Y C -0.494 175.431 175.900 0.041 0.000 1.597 131 Y CA -0.003 58.115 58.100 0.030 0.000 1.183 131 Y CB -2.020 36.446 38.460 0.011 0.000 1.454 131 Y HN 0.359 nan 8.280 nan 0.000 0.460 132 L N 2.422 123.714 121.223 0.116 0.000 2.307 132 L HA 0.514 4.854 4.340 -0.000 0.000 0.282 132 L C -1.837 175.085 176.870 0.088 0.000 1.051 132 L CA -1.976 52.920 54.840 0.093 0.000 0.804 132 L CB 1.374 43.465 42.059 0.053 0.000 1.197 132 L HN -0.079 nan 8.230 nan 0.000 0.431 133 P HA 0.012 nan 4.420 nan 0.000 0.269 133 P C 0.202 177.531 177.300 0.049 0.000 1.209 133 P CA -0.330 62.806 63.100 0.060 0.000 0.776 133 P CB 0.593 32.322 31.700 0.048 0.000 0.876 134 Q N 1.781 121.609 119.800 0.046 0.000 2.197 134 Q HA -0.186 4.154 4.340 -0.000 0.000 0.207 134 Q C 0.605 176.622 176.000 0.028 0.000 0.984 134 Q CA 1.679 57.506 55.803 0.040 0.000 0.869 134 Q CB -0.308 28.454 28.738 0.040 0.000 0.906 134 Q HN 0.602 nan 8.270 nan 0.000 0.426 135 D N -1.097 119.318 120.400 0.026 0.000 2.434 135 D HA 0.024 4.664 4.640 -0.000 0.000 0.232 135 D C 0.378 176.690 176.300 0.020 0.000 1.166 135 D CA -0.123 53.889 54.000 0.019 0.000 0.830 135 D CB -0.707 40.104 40.800 0.017 0.000 0.960 135 D HN 0.107 nan 8.370 nan 0.000 0.497 136 M N 1.652 121.266 119.600 0.023 0.000 2.180 136 M HA 0.260 4.740 4.480 -0.000 0.000 0.358 136 M C -0.327 175.984 176.300 0.019 0.000 1.233 136 M CA -0.141 55.176 55.300 0.029 0.000 1.114 136 M CB 1.132 33.756 32.600 0.040 0.000 1.594 136 M HN 0.024 nan 8.290 nan 0.000 0.467 137 T N -0.029 114.539 114.554 0.023 0.000 2.943 137 T HA 0.264 4.614 4.350 -0.000 0.000 0.284 137 T C 0.641 175.358 174.700 0.027 0.000 1.015 137 T CA -0.861 61.248 62.100 0.015 0.000 1.042 137 T CB 1.300 70.175 68.868 0.012 0.000 1.055 137 T HN 0.747 nan 8.240 nan 0.000 0.500 138 D N 0.208 120.618 120.400 0.016 0.000 2.182 138 D HA -0.156 4.484 4.640 -0.000 0.000 0.201 138 D C 2.000 178.343 176.300 0.072 0.000 0.986 138 D CA 1.011 55.032 54.000 0.034 0.000 0.847 138 D CB -0.111 40.697 40.800 0.013 0.000 0.942 138 D HN 0.673 nan 8.370 nan 0.000 0.467 139 R N 0.288 120.811 120.500 0.039 0.000 2.105 139 R HA -0.135 4.205 4.340 -0.000 0.000 0.239 139 R C 2.196 178.557 176.300 0.102 0.000 1.135 139 R CA 1.616 57.742 56.100 0.042 0.000 0.967 139 R CB 0.064 30.368 30.300 0.007 0.000 0.861 139 R HN 0.283 nan 8.270 nan 0.000 0.442 140 E N 0.251 120.504 120.200 0.088 0.000 2.046 140 E HA -0.190 4.160 4.350 -0.000 0.000 0.190 140 E C 2.141 178.829 176.600 0.146 0.000 0.982 140 E CA 0.903 57.362 56.400 0.099 0.000 0.800 140 E CB -0.159 29.584 29.700 0.072 0.000 0.756 140 E HN 0.341 nan 8.360 nan 0.000 0.449 141 L N 0.487 121.803 121.223 0.155 0.000 2.013 141 L HA -0.269 4.071 4.340 -0.000 0.000 0.212 141 L C 2.569 179.595 176.870 0.261 0.000 1.073 141 L CA 1.703 56.673 54.840 0.218 0.000 0.753 141 L CB -0.451 41.673 42.059 0.110 0.000 0.890 141 L HN 0.220 nan 8.230 nan 0.000 0.432 142 Y N 0.270 120.619 120.300 0.083 0.000 2.014 142 Y HA -0.370 4.180 4.550 -0.000 0.000 0.270 142 Y C 2.545 178.493 175.900 0.080 0.000 1.145 142 Y CA 1.990 60.125 58.100 0.058 0.000 1.106 142 Y CB -0.621 37.846 38.460 0.013 0.000 0.968 142 Y HN 0.221 nan 8.280 nan 0.000 0.484 143 A N 0.437 123.449 122.820 0.320 0.000 1.927 143 A HA -0.249 4.071 4.320 -0.000 0.000 0.220 143 A C 2.359 179.990 177.584 0.079 0.000 1.185 143 A CA 2.030 54.184 52.037 0.197 0.000 0.639 143 A CB -1.234 17.853 19.000 0.145 0.000 0.820 143 A HN 0.596 nan 8.150 nan 0.000 0.451 144 L N -2.101 119.166 121.223 0.073 0.000 1.994 144 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 144 L C 2.442 179.240 176.870 -0.119 0.000 1.071 144 L CA 2.093 56.913 54.840 -0.034 0.000 0.745 144 L CB -0.816 41.219 42.059 -0.040 0.000 0.892 144 L HN 0.485 nan 8.230 nan 0.000 0.431 145 F N -0.370 119.552 119.950 -0.047 0.000 2.416 145 F HA -0.070 4.457 4.527 0.000 0.000 0.296 145 F C 2.575 178.332 175.800 -0.072 0.000 1.099 145 F CA 0.481 58.469 58.000 -0.020 0.000 1.427 145 F CB -0.311 38.624 39.000 -0.108 0.000 1.079 145 F HN 0.055 nan 8.300 nan 0.000 0.536 146 R N 1.592 122.028 120.500 -0.106 0.000 2.120 146 R HA -0.069 4.271 4.340 -0.000 0.000 0.234 146 R C 1.991 178.297 176.300 0.008 0.000 1.123 146 R CA 1.420 57.397 56.100 -0.205 0.000 0.975 146 R CB -1.000 29.045 30.300 -0.424 0.000 0.866 146 R HN 0.142 nan 8.270 nan 0.000 0.446 147 A N -0.239 122.595 122.820 0.023 0.000 2.186 147 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 147 A C 1.898 179.514 177.584 0.053 0.000 1.159 147 A CA 1.396 53.452 52.037 0.031 0.000 0.680 147 A CB -0.463 18.536 19.000 -0.001 0.000 0.787 147 A HN 0.366 nan 8.150 nan 0.000 0.467 148 I N -1.997 118.647 120.570 0.124 0.000 2.512 148 I HA 0.296 4.466 4.170 -0.000 0.000 0.247 148 I C 1.321 177.527 176.117 0.147 0.000 1.094 148 I CA 1.617 62.986 61.300 0.115 0.000 1.427 148 I CB 0.090 38.172 38.000 0.137 0.000 1.149 148 I HN 0.356 nan 8.210 nan 0.000 0.438 149 G N -0.733 108.275 108.800 0.346 0.000 2.506 149 G HA2 0.389 4.349 3.960 -0.000 0.000 0.292 149 G HA3 0.389 4.349 3.960 -0.000 0.000 0.292 149 G C -2.982 172.095 174.900 0.295 0.000 1.425 149 G CA -0.778 44.494 45.100 0.286 0.000 0.788 149 G HN -0.269 nan 8.290 nan 0.000 0.490 150 P HA 0.219 nan 4.420 nan 0.000 0.264 150 P C -0.301 176.984 177.300 -0.024 0.000 1.193 150 P CA 0.290 63.433 63.100 0.071 0.000 0.763 150 P CB 0.859 32.609 31.700 0.083 0.000 0.810 151 I N 3.348 123.783 120.570 -0.225 0.000 2.385 151 I HA 0.156 4.326 4.170 -0.000 0.000 0.294 151 I C 1.835 177.859 176.117 -0.155 0.000 0.988 151 I CA -0.379 60.678 61.300 -0.405 0.000 1.265 151 I CB 0.860 38.505 38.000 -0.592 0.000 1.388 151 I HN 0.388 nan 8.210 nan 0.000 0.480 152 N N 2.504 121.125 118.700 -0.130 0.000 2.278 152 N HA 0.008 4.748 4.740 -0.000 0.000 0.181 152 N C 0.377 175.870 175.510 -0.029 0.000 1.023 152 N CA 0.916 53.944 53.050 -0.037 0.000 0.862 152 N CB 0.648 39.129 38.487 -0.010 0.000 1.003 152 N HN 0.610 nan 8.380 nan 0.000 0.431 153 T N -0.752 113.762 114.554 -0.066 0.000 2.843 153 T HA 0.483 4.833 4.350 -0.000 0.000 0.302 153 T C -1.759 172.897 174.700 -0.074 0.000 1.232 153 T CA -0.600 61.478 62.100 -0.037 0.000 1.009 153 T CB 1.145 70.000 68.868 -0.021 0.000 1.254 153 T HN 0.297 nan 8.240 nan 0.000 0.504 154 C N 3.188 122.470 119.300 -0.030 0.000 2.892 154 C HA 0.826 5.286 4.460 -0.000 0.000 0.360 154 C C -0.924 174.054 174.990 -0.019 0.000 1.054 154 C CA -0.996 57.990 59.018 -0.053 0.000 1.326 154 C CB -0.545 27.179 27.740 -0.026 0.000 1.806 154 C HN 0.934 nan 8.230 nan 0.000 0.490 155 R N 2.662 123.155 120.500 -0.012 0.000 2.562 155 R HA 0.615 4.955 4.340 -0.000 0.000 0.298 155 R C 0.702 176.967 176.300 -0.057 0.000 0.961 155 R CA -0.601 55.494 56.100 -0.008 0.000 0.881 155 R CB 1.667 31.992 30.300 0.042 0.000 1.159 155 R HN 0.822 nan 8.270 nan 0.000 0.450 156 I N 2.213 122.730 120.570 -0.089 0.000 3.728 156 I HA 0.031 4.201 4.170 -0.000 0.000 0.307 156 I C -0.241 175.728 176.117 -0.246 0.000 1.276 156 I CA 0.139 61.349 61.300 -0.150 0.000 1.285 156 I CB 0.313 38.251 38.000 -0.103 0.000 1.038 156 I HN 0.638 nan 8.210 nan 0.000 0.445 157 M N 1.812 121.289 119.600 -0.205 0.000 3.948 157 M HA -0.193 4.287 4.480 -0.000 0.000 0.158 157 M C -0.346 175.795 176.300 -0.266 0.000 1.516 157 M CA 1.217 56.373 55.300 -0.240 0.000 1.066 157 M CB -1.418 30.809 32.600 -0.621 0.000 1.338 157 M HN 0.321 nan 8.290 nan 0.000 0.295 158 R N 0.402 120.726 120.500 -0.294 0.000 2.888 158 R HA 0.687 5.027 4.340 -0.000 0.000 0.266 158 R C -0.270 175.630 176.300 -0.667 0.000 1.020 158 R CA -1.147 54.626 56.100 -0.545 0.000 0.963 158 R CB 1.279 31.378 30.300 -0.336 0.000 1.197 158 R HN 0.435 nan 8.270 nan 0.000 0.481 159 D N 1.478 121.252 120.400 -1.044 0.000 2.338 159 D HA -0.006 4.634 4.640 -0.000 0.000 0.255 159 D C 0.009 176.158 176.300 -0.251 0.000 1.237 159 D CA -0.446 53.194 54.000 -0.601 0.000 0.883 159 D CB 0.360 40.645 40.800 -0.858 0.000 1.087 159 D HN 0.324 nan 8.370 nan 0.000 0.485 160 Y N 3.453 123.605 120.300 -0.247 0.000 2.452 160 Y HA 0.100 4.650 4.550 -0.000 0.000 0.355 160 Y C 1.459 177.247 175.900 -0.187 0.000 1.266 160 Y CA -1.109 56.884 58.100 -0.180 0.000 1.514 160 Y CB 0.131 38.535 38.460 -0.093 0.000 1.363 160 Y HN 0.745 nan 8.280 nan 0.000 0.677 161 K N -2.000 118.197 120.400 -0.338 0.000 10.645 161 K HA -0.291 4.029 4.320 -0.000 0.000 0.521 161 K C 1.531 177.990 176.600 -0.235 0.000 0.402 161 K CA 1.855 57.905 56.287 -0.395 0.000 1.938 161 K CB -2.031 30.148 32.500 -0.535 0.000 0.754 161 K HN 0.888 nan 8.250 nan 0.000 1.186 162 T N -1.748 112.654 114.554 -0.254 0.000 2.770 162 T HA 0.173 4.523 4.350 -0.000 0.000 0.258 162 T C 1.585 176.164 174.700 -0.201 0.000 1.039 162 T CA 2.530 64.517 62.100 -0.187 0.000 1.143 162 T CB 0.286 69.065 68.868 -0.149 0.000 0.866 162 T HN 1.172 nan 8.240 nan 0.000 0.428 163 G N 0.592 109.179 108.800 -0.355 0.000 2.201 163 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.212 163 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.212 163 G C 0.075 174.828 174.900 -0.245 0.000 0.994 163 G CA -0.070 44.875 45.100 -0.258 0.000 0.644 163 G HN 1.063 nan 8.290 nan 0.000 0.508 164 Y N 1.770 121.987 120.300 -0.138 0.000 2.632 164 Y HA 0.669 5.219 4.550 0.000 0.000 0.329 164 Y C 0.790 176.540 175.900 -0.250 0.000 1.174 164 Y CA -0.821 57.194 58.100 -0.141 0.000 1.469 164 Y CB 0.328 38.737 38.460 -0.085 0.000 1.242 164 Y HN 0.135 nan 8.280 nan 0.000 0.540 165 S N 2.761 118.461 115.700 0.000 0.000 2.558 165 S HA -0.014 4.456 4.470 -0.000 0.000 0.288 165 S C 0.367 174.981 174.600 0.023 0.000 1.318 165 S CA -0.385 57.771 58.200 -0.074 0.000 1.056 165 S CB 0.018 63.207 63.200 -0.019 0.000 0.853 165 S HN 0.669 nan 8.310 nan 0.000 0.505 166 Y N 2.338 122.663 120.300 0.042 0.000 2.490 166 Y HA 0.218 4.768 4.550 -0.000 0.000 0.281 166 Y C 1.987 177.986 175.900 0.165 0.000 1.174 166 Y CA 0.147 58.325 58.100 0.131 0.000 1.295 166 Y CB -0.409 38.127 38.460 0.128 0.000 1.062 166 Y HN 0.982 nan 8.280 nan 0.000 0.522 167 G N -0.492 108.422 108.800 0.190 0.000 2.157 167 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.248 167 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.248 167 G C -0.168 174.817 174.900 0.142 0.000 0.979 167 G CA 0.387 45.577 45.100 0.151 0.000 0.650 167 G HN 0.469 nan 8.290 nan 0.000 0.529 168 Y N -2.435 117.823 120.300 -0.069 0.000 2.655 168 Y HA 0.890 5.440 4.550 -0.000 0.000 0.336 168 Y C -0.207 175.560 175.900 -0.221 0.000 1.154 168 Y CA -1.349 56.635 58.100 -0.192 0.000 1.055 168 Y CB 0.859 39.154 38.460 -0.276 0.000 1.295 168 Y HN 1.232 nan 8.280 nan 0.000 0.465 169 A N 0.802 123.441 122.820 -0.302 0.000 2.610 169 A HA 0.785 5.105 4.320 -0.000 0.000 0.291 169 A C -2.396 174.862 177.584 -0.543 0.000 1.086 169 A CA -0.836 50.956 52.037 -0.409 0.000 0.677 169 A CB 0.976 19.830 19.000 -0.243 0.000 1.278 169 A HN 0.618 nan 8.150 nan 0.000 0.414 170 F N 0.025 119.919 119.950 -0.093 0.000 2.508 170 F HA 0.634 5.161 4.527 0.000 0.000 0.325 170 F C -0.035 175.658 175.800 -0.178 0.000 1.090 170 F CA -0.622 57.327 58.000 -0.086 0.000 0.945 170 F CB 2.495 41.477 39.000 -0.031 0.000 1.156 170 F HN 0.255 nan 8.300 nan 0.000 0.463 171 V N 1.968 121.862 119.914 -0.033 0.000 2.419 171 V HA 0.231 4.351 4.120 -0.000 0.000 0.287 171 V C -1.083 174.966 176.094 -0.075 0.000 1.017 171 V CA -0.743 61.432 62.300 -0.208 0.000 0.844 171 V CB 1.433 32.918 31.823 -0.563 0.000 1.011 171 V HN 0.587 nan 8.190 nan 0.000 0.429 172 D N 3.940 124.297 120.400 -0.072 0.000 2.411 172 D HA 0.382 5.022 4.640 -0.000 0.000 0.225 172 D C -0.227 176.051 176.300 -0.037 0.000 1.156 172 D CA 0.008 54.013 54.000 0.008 0.000 0.874 172 D CB 0.433 41.238 40.800 0.008 0.000 1.034 172 D HN 0.235 nan 8.370 nan 0.000 0.502 173 F N 0.753 120.716 119.950 0.023 0.000 2.390 173 F HA 0.127 4.654 4.527 -0.000 0.000 0.307 173 F C 2.242 178.059 175.800 0.029 0.000 1.227 173 F CA -0.140 57.874 58.000 0.025 0.000 1.179 173 F CB 0.877 39.904 39.000 0.046 0.000 1.280 173 F HN 0.211 nan 8.300 nan 0.000 0.548 174 T N -1.493 113.225 114.554 0.273 0.000 3.044 174 T HA -0.005 4.345 4.350 -0.000 0.000 0.255 174 T C 0.432 175.216 174.700 0.140 0.000 1.073 174 T CA 0.480 62.673 62.100 0.155 0.000 1.125 174 T CB 0.043 68.981 68.868 0.115 0.000 0.908 174 T HN 0.326 nan 8.240 nan 0.000 0.480 175 S N 0.325 116.122 115.700 0.162 0.000 2.502 175 S HA 0.305 4.775 4.470 -0.000 0.000 0.304 175 S C 0.676 175.315 174.600 0.065 0.000 1.097 175 S CA -0.677 57.577 58.200 0.090 0.000 1.045 175 S CB 1.815 65.050 63.200 0.060 0.000 1.019 175 S HN 0.269 nan 8.310 nan 0.000 0.481 176 E N 2.667 122.900 120.200 0.056 0.000 2.219 176 E HA -0.209 4.141 4.350 -0.000 0.000 0.198 176 E C 1.086 177.703 176.600 0.028 0.000 0.998 176 E CA 1.610 58.043 56.400 0.055 0.000 0.818 176 E CB -0.028 29.691 29.700 0.033 0.000 0.741 176 E HN 0.666 nan 8.360 nan 0.000 0.477 177 M N 0.083 119.681 119.600 -0.004 0.000 2.236 177 M HA -0.082 4.397 4.480 -0.000 0.000 0.266 177 M C 1.548 177.784 176.300 -0.108 0.000 1.070 177 M CA 1.032 56.314 55.300 -0.030 0.000 1.137 177 M CB 0.145 32.733 32.600 -0.019 0.000 1.378 177 M HN -0.078 nan 8.290 nan 0.000 0.426 178 D N -0.638 119.660 120.400 -0.170 0.000 2.117 178 D HA -0.125 4.515 4.640 -0.000 0.000 0.198 178 D C 2.172 178.003 176.300 -0.781 0.000 0.982 178 D CA 1.297 55.056 54.000 -0.401 0.000 0.828 178 D CB -0.294 40.310 40.800 -0.326 0.000 0.967 178 D HN 0.262 nan 8.370 nan 0.000 0.464 179 S N 0.023 115.368 115.700 -0.592 0.000 2.351 179 S HA -0.212 4.258 4.470 -0.000 0.000 0.220 179 S C 1.852 176.301 174.600 -0.253 0.000 1.035 179 S CA 1.322 59.268 58.200 -0.423 0.000 1.031 179 S CB -0.173 63.066 63.200 0.065 0.000 0.928 179 S HN 0.142 nan 8.310 nan 0.000 0.433 180 Q N 0.977 120.738 119.800 -0.065 0.000 2.062 180 Q HA -0.202 4.138 4.340 -0.000 0.000 0.209 180 Q C 2.415 178.351 176.000 -0.106 0.000 0.996 180 Q CA 1.730 57.531 55.803 -0.004 0.000 0.859 180 Q CB -0.516 28.270 28.738 0.079 0.000 0.920 180 Q HN 0.512 nan 8.270 nan 0.000 0.415 181 R N -0.439 119.977 120.500 -0.141 0.000 2.127 181 R HA -0.138 4.202 4.340 -0.000 0.000 0.238 181 R C 2.111 178.324 176.300 -0.146 0.000 1.134 181 R CA 1.098 57.119 56.100 -0.132 0.000 0.975 181 R CB -0.178 30.040 30.300 -0.136 0.000 0.865 181 R HN 0.292 nan 8.270 nan 0.000 0.447 182 A N 1.232 123.926 122.820 -0.211 0.000 1.877 182 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 182 A C 2.143 179.696 177.584 -0.052 0.000 1.186 182 A CA 1.330 53.311 52.037 -0.093 0.000 0.620 182 A CB -0.534 18.502 19.000 0.059 0.000 0.822 182 A HN 0.309 nan 8.150 nan 0.000 0.443 183 I N -0.358 120.158 120.570 -0.090 0.000 2.118 183 I HA -0.349 3.821 4.170 -0.000 0.000 0.241 183 I C 2.476 178.553 176.117 -0.067 0.000 1.070 183 I CA 2.075 63.317 61.300 -0.097 0.000 1.327 183 I CB -0.277 37.596 38.000 -0.211 0.000 1.034 183 I HN 0.335 nan 8.210 nan 0.000 0.405 184 K N -0.211 120.148 120.400 -0.068 0.000 2.209 184 K HA -0.128 4.191 4.320 -0.000 0.000 0.204 184 K C 1.786 178.357 176.600 -0.048 0.000 1.048 184 K CA 1.166 57.424 56.287 -0.047 0.000 0.940 184 K CB -0.014 32.462 32.500 -0.039 0.000 0.729 184 K HN 0.249 nan 8.250 nan 0.000 0.451 185 V N 0.089 119.965 119.914 -0.064 0.000 2.672 185 V HA -0.059 4.061 4.120 -0.000 0.000 0.242 185 V C 1.596 177.638 176.094 -0.087 0.000 1.059 185 V CA 0.731 62.988 62.300 -0.070 0.000 1.081 185 V CB -0.010 31.765 31.823 -0.080 0.000 0.752 185 V HN 0.135 nan 8.190 nan 0.000 0.472 186 L N 0.226 121.383 121.223 -0.111 0.000 2.375 186 L HA 0.235 4.574 4.340 -0.000 0.000 0.215 186 L C 1.013 177.848 176.870 -0.058 0.000 1.108 186 L CA 0.580 55.332 54.840 -0.147 0.000 0.830 186 L CB -1.321 40.547 42.059 -0.318 0.000 0.959 186 L HN 0.340 nan 8.230 nan 0.000 0.457 187 N N 0.625 119.311 118.700 -0.022 0.000 2.440 187 N HA 0.264 5.004 4.740 -0.000 0.000 0.265 187 N C 1.277 176.790 175.510 0.005 0.000 1.239 187 N CA 1.252 54.307 53.050 0.009 0.000 0.909 187 N CB 0.413 38.902 38.487 0.003 0.000 1.066 187 N HN 0.346 nan 8.380 nan 0.000 0.474 188 G N 2.438 111.254 108.800 0.025 0.000 2.199 188 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.254 188 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.254 188 G C 0.224 175.125 174.900 0.002 0.000 0.982 188 G CA 0.404 45.513 45.100 0.014 0.000 0.632 188 G HN 0.768 nan 8.290 nan 0.000 0.529 189 I N 1.325 121.890 120.570 -0.008 0.000 2.692 189 I HA 0.552 4.722 4.170 -0.000 0.000 0.284 189 I C 0.647 176.762 176.117 -0.004 0.000 1.159 189 I CA -0.512 60.777 61.300 -0.019 0.000 1.423 189 I CB 0.174 38.147 38.000 -0.045 0.000 1.380 189 I HN 0.063 nan 8.210 nan 0.000 0.580 190 T N 4.912 119.462 114.554 -0.007 0.000 2.856 190 T HA 0.588 4.938 4.350 -0.000 0.000 0.292 190 T C -0.081 174.621 174.700 0.004 0.000 0.980 190 T CA -0.577 61.523 62.100 0.001 0.000 1.091 190 T CB 1.204 70.069 68.868 -0.005 0.000 0.936 190 T HN 0.471 nan 8.240 nan 0.000 0.503 191 V N 4.594 124.518 119.914 0.017 0.000 2.409 191 V HA 0.465 4.585 4.120 -0.000 0.000 0.290 191 V C 0.829 176.937 176.094 0.022 0.000 1.017 191 V CA -0.789 61.523 62.300 0.021 0.000 0.841 191 V CB 0.882 32.727 31.823 0.036 0.000 1.003 191 V HN 0.952 nan 8.190 nan 0.000 0.426 192 R N 3.055 123.564 120.500 0.015 0.000 3.896 192 R HA -0.299 4.041 4.340 -0.000 0.000 0.391 192 R C 1.649 177.955 176.300 0.011 0.000 0.244 192 R CA 2.433 58.541 56.100 0.014 0.000 1.261 192 R CB -0.869 29.443 30.300 0.019 0.000 0.966 192 R HN 0.918 nan 8.270 nan 0.000 0.576 193 N N 1.494 120.202 118.700 0.015 0.000 2.409 193 N HA 0.010 4.750 4.740 -0.000 0.000 0.174 193 N C -0.202 175.311 175.510 0.007 0.000 1.037 193 N CA 1.076 54.131 53.050 0.009 0.000 0.898 193 N CB 0.155 38.648 38.487 0.010 0.000 1.010 193 N HN 0.261 nan 8.380 nan 0.000 0.445 194 K N 0.632 121.046 120.400 0.023 0.000 2.168 194 K HA 0.440 4.760 4.320 -0.000 0.000 0.239 194 K C -0.514 176.102 176.600 0.026 0.000 0.999 194 K CA -0.670 55.633 56.287 0.027 0.000 0.900 194 K CB 1.340 33.889 32.500 0.083 0.000 1.111 194 K HN -0.095 nan 8.250 nan 0.000 0.452 195 R N 0.912 121.422 120.500 0.017 0.000 2.393 195 R HA 0.369 4.709 4.340 -0.000 0.000 0.315 195 R C -0.261 176.098 176.300 0.098 0.000 0.952 195 R CA -0.371 55.743 56.100 0.023 0.000 0.842 195 R CB 0.814 31.100 30.300 -0.023 0.000 1.163 195 R HN 0.424 nan 8.270 nan 0.000 0.450 196 L N 2.403 123.691 121.223 0.108 0.000 2.467 196 L HA 0.214 4.554 4.340 -0.000 0.000 0.270 196 L C 0.282 177.256 176.870 0.173 0.000 1.205 196 L CA 0.038 54.974 54.840 0.160 0.000 0.828 196 L CB 0.436 42.570 42.059 0.125 0.000 1.101 196 L HN 0.498 nan 8.230 nan 0.000 0.479 197 K N 1.733 122.253 120.400 0.200 0.000 2.604 197 K HA 0.470 4.790 4.320 -0.000 0.000 0.247 197 K C -1.607 175.046 176.600 0.089 0.000 0.956 197 K CA -0.469 55.914 56.287 0.160 0.000 0.896 197 K CB 1.465 34.122 32.500 0.262 0.000 1.131 197 K HN 0.274 nan 8.250 nan 0.000 0.440 198 V N 3.744 123.708 119.914 0.082 0.000 2.427 198 V HA 0.698 4.818 4.120 -0.000 0.000 0.286 198 V C -0.456 175.633 176.094 -0.009 0.000 1.034 198 V CA -0.242 62.103 62.300 0.074 0.000 0.893 198 V CB 1.127 33.045 31.823 0.159 0.000 0.982 198 V HN 0.991 nan 8.190 nan 0.000 0.452 199 S N 3.646 119.319 115.700 -0.044 0.000 2.615 199 S HA 0.665 5.135 4.470 -0.000 0.000 0.269 199 S C -1.313 173.241 174.600 -0.077 0.000 1.161 199 S CA -0.885 57.262 58.200 -0.088 0.000 0.817 199 S CB 1.025 64.225 63.200 -0.000 0.000 1.131 199 S HN 0.332 nan 8.310 nan 0.000 0.467 200 Y N 1.460 121.801 120.300 0.069 0.000 2.511 200 Y HA 0.496 5.046 4.550 -0.000 0.000 0.332 200 Y C 1.195 177.149 175.900 0.091 0.000 1.177 200 Y CA 0.528 58.675 58.100 0.079 0.000 1.422 200 Y CB 0.324 38.821 38.460 0.061 0.000 1.271 200 Y HN 0.963 nan 8.280 nan 0.000 0.550 201 A N 5.243 128.241 122.820 0.296 0.000 2.440 201 A HA 0.422 4.742 4.320 -0.000 0.000 0.251 201 A C 0.205 177.903 177.584 0.189 0.000 1.089 201 A CA -0.620 51.574 52.037 0.262 0.000 0.779 201 A CB 0.157 19.350 19.000 0.323 0.000 1.022 201 A HN 0.866 nan 8.150 nan 0.000 0.492 202 R N 2.086 122.678 120.500 0.153 0.000 2.457 202 R HA 0.422 4.762 4.340 -0.000 0.000 0.284 202 R C -2.235 174.108 176.300 0.072 0.000 1.024 202 R CA -1.568 54.591 56.100 0.099 0.000 1.025 202 R CB 0.435 30.786 30.300 0.086 0.000 1.063 202 R HN 0.595 nan 8.270 nan 0.000 0.493 203 P HA -0.039 nan 4.420 nan 0.000 0.262 203 P C 0.120 177.428 177.300 0.013 0.000 1.182 203 P CA 0.060 63.169 63.100 0.015 0.000 0.761 203 P CB 0.530 32.235 31.700 0.008 0.000 0.795 204 G N 1.488 110.283 108.800 -0.009 0.000 2.479 204 G HA2 0.479 4.439 3.960 -0.000 0.000 0.275 204 G HA3 0.479 4.439 3.960 -0.000 0.000 0.275 204 G C 0.257 175.157 174.900 -0.001 0.000 1.421 204 G CA 0.161 45.258 45.100 -0.006 0.000 1.059 204 G HN 0.915 nan 8.290 nan 0.000 0.535 205 G N -2.386 106.413 108.800 -0.002 0.000 2.353 205 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.615 205 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.615 205 G C 0.362 175.265 174.900 0.005 0.000 1.280 205 G CA 0.399 45.499 45.100 -0.000 0.000 1.000 205 G HN 0.559 nan 8.290 nan 0.000 0.516 206 E N -0.484 119.719 120.200 0.004 0.000 2.285 206 E HA -0.056 4.294 4.350 -0.000 0.000 0.194 206 E C 2.683 179.289 176.600 0.011 0.000 0.997 206 E CA 1.251 57.655 56.400 0.006 0.000 0.845 206 E CB -0.047 29.655 29.700 0.004 0.000 0.782 206 E HN 0.588 nan 8.360 nan 0.000 0.491 207 S N 0.363 116.071 115.700 0.012 0.000 2.419 207 S HA -0.131 4.339 4.470 -0.000 0.000 0.233 207 S C 1.745 176.361 174.600 0.026 0.000 1.016 207 S CA 0.570 58.780 58.200 0.016 0.000 0.974 207 S CB -0.099 63.110 63.200 0.016 0.000 0.786 207 S HN 0.107 nan 8.310 nan 0.000 0.492 208 I N 1.535 122.121 120.570 0.027 0.000 3.419 208 I HA 0.201 4.371 4.170 -0.000 0.000 0.286 208 I C 0.885 177.021 176.117 0.032 0.000 1.268 208 I CA -0.162 61.159 61.300 0.035 0.000 1.414 208 I CB -0.355 37.665 38.000 0.034 0.000 1.074 208 I HN 0.189 nan 8.210 nan 0.000 0.457 209 K N 1.167 121.582 120.400 0.025 0.000 2.336 209 K HA -0.019 4.301 4.320 -0.000 0.000 0.262 209 K C 0.039 176.658 176.600 0.031 0.000 0.992 209 K CA -0.097 56.203 56.287 0.022 0.000 0.927 209 K CB 0.120 32.629 32.500 0.015 0.000 0.956 209 K HN 0.024 nan 8.250 nan 0.000 0.495 210 D N 1.238 121.657 120.400 0.032 0.000 2.704 210 D HA -0.143 4.497 4.640 -0.000 0.000 0.232 210 D C 0.590 176.931 176.300 0.068 0.000 1.183 210 D CA 1.567 55.593 54.000 0.045 0.000 0.647 210 D CB -1.099 39.723 40.800 0.036 0.000 1.013 210 D HN 0.785 nan 8.370 nan 0.000 0.415 211 T N -4.057 110.547 114.554 0.083 0.000 3.054 211 T HA 0.068 4.418 4.350 -0.000 0.000 0.255 211 T C 0.538 175.336 174.700 0.163 0.000 1.035 211 T CA -0.456 61.725 62.100 0.135 0.000 0.941 211 T CB 0.485 69.433 68.868 0.133 0.000 1.026 211 T HN 0.040 nan 8.240 nan 0.000 0.533 212 N N 1.516 120.291 118.700 0.125 0.000 2.422 212 N HA 0.480 5.220 4.740 -0.000 0.000 0.266 212 N C -1.069 174.545 175.510 0.173 0.000 1.007 212 N CA -0.644 52.492 53.050 0.143 0.000 0.941 212 N CB 0.539 39.098 38.487 0.120 0.000 1.115 212 N HN 0.339 nan 8.380 nan 0.000 0.492 213 L N 2.744 124.070 121.223 0.171 0.000 2.325 213 L HA 0.406 4.746 4.340 -0.000 0.000 0.278 213 L C -0.885 176.033 176.870 0.079 0.000 1.023 213 L CA -1.134 53.787 54.840 0.135 0.000 0.811 213 L CB 1.259 43.394 42.059 0.126 0.000 1.249 213 L HN 0.499 nan 8.230 nan 0.000 0.431 214 Y N 3.194 123.415 120.300 -0.131 0.000 2.478 214 Y HA 0.526 5.076 4.550 -0.000 0.000 0.329 214 Y C -0.614 175.136 175.900 -0.249 0.000 0.967 214 Y CA -0.837 57.040 58.100 -0.372 0.000 1.255 214 Y CB 0.962 39.222 38.460 -0.332 0.000 1.103 214 Y HN 0.230 nan 8.280 nan 0.000 0.497 215 V N 5.548 125.100 119.914 -0.604 0.000 2.539 215 V HA 0.683 4.803 4.120 -0.000 0.000 0.292 215 V C 0.066 175.815 176.094 -0.575 0.000 1.045 215 V CA -0.265 61.781 62.300 -0.424 0.000 0.945 215 V CB 1.510 33.186 31.823 -0.244 0.000 0.993 215 V HN 0.846 nan 8.190 nan 0.000 0.464 216 T N -0.226 114.118 114.554 -0.350 0.000 2.841 216 T HA 0.544 4.894 4.350 -0.000 0.000 0.296 216 T C -0.083 174.539 174.700 -0.129 0.000 1.166 216 T CA -0.590 61.337 62.100 -0.288 0.000 1.007 216 T CB 1.421 70.118 68.868 -0.285 0.000 1.253 216 T HN 0.595 nan 8.240 nan 0.000 0.511 217 N N -0.580 118.065 118.700 -0.092 0.000 2.776 217 N HA -0.117 4.623 4.740 -0.000 0.000 0.250 217 N C -0.523 174.970 175.510 -0.028 0.000 1.112 217 N CA 0.447 53.469 53.050 -0.046 0.000 0.733 217 N CB -1.512 36.956 38.487 -0.032 0.000 1.097 217 N HN 0.666 nan 8.380 nan 0.000 0.558 218 L N 0.874 122.076 121.223 -0.036 0.000 2.439 218 L HA 0.326 4.666 4.340 -0.000 0.000 0.269 218 L C -1.410 175.458 176.870 -0.004 0.000 1.179 218 L CA -1.416 53.419 54.840 -0.007 0.000 0.828 218 L CB 0.229 42.279 42.059 -0.015 0.000 1.106 218 L HN -0.042 nan 8.230 nan 0.000 0.467 219 P HA 0.038 nan 4.420 nan 0.000 0.268 219 P C -0.361 176.940 177.300 0.001 0.000 1.205 219 P CA -0.198 62.904 63.100 0.004 0.000 0.771 219 P CB 0.435 32.141 31.700 0.010 0.000 0.858 220 R N 1.023 121.523 120.500 -0.001 0.000 2.323 220 R HA -0.004 4.336 4.340 -0.000 0.000 0.198 220 R C 1.376 177.676 176.300 0.001 0.000 0.988 220 R CA 0.922 57.021 56.100 -0.002 0.000 1.041 220 R CB -0.949 29.349 30.300 -0.002 0.000 0.926 220 R HN 0.591 nan 8.270 nan 0.000 0.476 221 T N -1.878 112.678 114.554 0.003 0.000 3.105 221 T HA 0.144 4.494 4.350 -0.000 0.000 0.253 221 T C 0.720 175.424 174.700 0.007 0.000 1.047 221 T CA -0.454 61.649 62.100 0.004 0.000 0.944 221 T CB -0.238 68.632 68.868 0.005 0.000 1.016 221 T HN -0.012 nan 8.240 nan 0.000 0.544 222 I N 3.797 124.372 120.570 0.009 0.000 2.813 222 I HA 0.370 4.540 4.170 -0.000 0.000 0.287 222 I C 0.535 176.658 176.117 0.011 0.000 1.196 222 I CA 0.874 62.183 61.300 0.014 0.000 1.421 222 I CB 0.993 39.002 38.000 0.016 0.000 1.365 222 I HN 0.509 nan 8.210 nan 0.000 0.591 223 T N 1.148 115.711 114.554 0.015 0.000 2.864 223 T HA 0.389 4.739 4.350 -0.000 0.000 0.299 223 T C 0.387 175.095 174.700 0.013 0.000 1.166 223 T CA -0.644 61.462 62.100 0.010 0.000 1.007 223 T CB 1.254 70.127 68.868 0.009 0.000 1.219 223 T HN 0.553 nan 8.240 nan 0.000 0.506 224 D N 0.461 120.865 120.400 0.006 0.000 2.221 224 D HA -0.038 4.602 4.640 -0.000 0.000 0.204 224 D C 1.354 177.662 176.300 0.013 0.000 0.982 224 D CA 1.072 55.075 54.000 0.004 0.000 0.857 224 D CB 0.048 40.847 40.800 -0.002 0.000 0.934 224 D HN 0.569 nan 8.370 nan 0.000 0.475 225 D N -0.251 120.157 120.400 0.014 0.000 2.194 225 D HA -0.052 4.588 4.640 -0.000 0.000 0.204 225 D C 1.913 178.229 176.300 0.026 0.000 0.964 225 D CA 0.553 54.563 54.000 0.017 0.000 0.846 225 D CB 0.077 40.884 40.800 0.011 0.000 0.962 225 D HN 0.303 nan 8.370 nan 0.000 0.490 226 Q N 0.029 119.848 119.800 0.031 0.000 2.049 226 Q HA -0.024 4.316 4.340 -0.000 0.000 0.198 226 Q C 2.444 178.491 176.000 0.079 0.000 0.971 226 Q CA 0.429 56.258 55.803 0.043 0.000 0.833 226 Q CB 0.061 28.823 28.738 0.040 0.000 0.896 226 Q HN 0.245 nan 8.270 nan 0.000 0.434 227 L N 1.141 122.419 121.223 0.092 0.000 2.021 227 L HA -0.293 4.047 4.340 -0.000 0.000 0.215 227 L C 1.903 178.875 176.870 0.169 0.000 1.074 227 L CA 1.539 56.475 54.840 0.159 0.000 0.760 227 L CB -0.620 41.470 42.059 0.052 0.000 0.889 227 L HN 0.359 nan 8.230 nan 0.000 0.433 228 D N -0.971 119.478 120.400 0.083 0.000 2.149 228 D HA -0.157 4.483 4.640 -0.000 0.000 0.198 228 D C 2.018 178.356 176.300 0.064 0.000 0.990 228 D CA 1.665 55.705 54.000 0.066 0.000 0.839 228 D CB 0.053 40.873 40.800 0.032 0.000 0.948 228 D HN 0.346 nan 8.370 nan 0.000 0.460 229 T N 0.764 115.346 114.554 0.047 0.000 2.770 229 T HA -0.017 4.333 4.350 -0.000 0.000 0.263 229 T C 2.255 176.946 174.700 -0.015 0.000 1.039 229 T CA 0.402 62.507 62.100 0.009 0.000 1.142 229 T CB -0.014 68.855 68.868 0.002 0.000 0.868 229 T HN 0.111 nan 8.240 nan 0.000 0.435 230 I N 0.072 120.656 120.570 0.024 0.000 2.090 230 I HA -0.128 4.042 4.170 -0.000 0.000 0.236 230 I C 1.835 177.874 176.117 -0.129 0.000 1.064 230 I CA 1.644 62.911 61.300 -0.056 0.000 1.324 230 I CB -0.306 37.685 38.000 -0.015 0.000 1.044 230 I HN 0.169 nan 8.210 nan 0.000 0.399 231 F N 0.362 120.354 119.950 0.071 0.000 2.710 231 F HA 0.109 4.636 4.527 -0.000 0.000 0.298 231 F C 2.292 178.190 175.800 0.164 0.000 1.137 231 F CA 0.617 58.730 58.000 0.189 0.000 1.444 231 F CB -0.534 38.535 39.000 0.115 0.000 1.111 231 F HN -0.013 nan 8.300 nan 0.000 0.580 232 G N -0.422 108.483 108.800 0.175 0.000 2.848 232 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.208 232 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.208 232 G C 1.602 176.514 174.900 0.021 0.000 1.152 232 G CA 0.143 45.317 45.100 0.123 0.000 0.789 232 G HN 0.263 nan 8.290 nan 0.000 0.531 233 K N -0.602 119.683 120.400 -0.193 0.000 2.211 233 K HA 0.083 4.403 4.320 -0.000 0.000 0.201 233 K C 1.443 177.863 176.600 -0.301 0.000 1.052 233 K CA 0.388 56.479 56.287 -0.326 0.000 0.973 233 K CB 0.015 32.186 32.500 -0.548 0.000 0.766 233 K HN 0.351 nan 8.250 nan 0.000 0.466 234 Y N 0.142 120.498 120.300 0.094 0.000 2.561 234 Y HA 0.135 4.685 4.550 -0.000 0.000 0.291 234 Y C 1.202 177.075 175.900 -0.046 0.000 1.141 234 Y CA 0.313 58.411 58.100 -0.003 0.000 1.303 234 Y CB 0.244 38.665 38.460 -0.065 0.000 1.015 234 Y HN 0.075 nan 8.280 nan 0.000 0.547 235 G N -1.246 107.691 108.800 0.229 0.000 2.323 235 G HA2 0.321 4.281 3.960 -0.000 0.000 0.291 235 G HA3 0.321 4.281 3.960 -0.000 0.000 0.291 235 G C -1.434 173.683 174.900 0.362 0.000 1.278 235 G CA -0.680 44.555 45.100 0.225 0.000 0.860 235 G HN -0.004 nan 8.290 nan 0.000 0.504 236 S N 0.441 116.337 115.700 0.326 0.000 2.429 236 S HA 0.667 5.137 4.470 -0.000 0.000 0.302 236 S C 0.321 175.042 174.600 0.202 0.000 1.115 236 S CA -0.725 57.606 58.200 0.219 0.000 1.095 236 S CB 1.173 64.453 63.200 0.135 0.000 0.987 236 S HN 0.641 nan 8.310 nan 0.000 0.474 237 I N 3.119 123.719 120.570 0.051 0.000 2.575 237 I HA 0.108 4.278 4.170 -0.000 0.000 0.285 237 I C 0.733 176.835 176.117 -0.025 0.000 1.085 237 I CA -0.306 60.928 61.300 -0.110 0.000 1.403 237 I CB 0.979 38.873 38.000 -0.176 0.000 1.409 237 I HN 0.487 nan 8.210 nan 0.000 0.557 238 V N 3.976 123.872 119.914 -0.030 0.000 3.523 238 V HA 0.118 4.238 4.120 -0.000 0.000 0.255 238 V C 0.326 176.417 176.094 -0.006 0.000 1.226 238 V CA 0.684 62.988 62.300 0.006 0.000 1.092 238 V CB 0.380 32.218 31.823 0.025 0.000 0.817 238 V HN 0.847 nan 8.190 nan 0.000 0.458 239 Q N 1.470 121.251 119.800 -0.033 0.000 2.468 239 Q HA 0.336 4.676 4.340 -0.000 0.000 0.263 239 Q C -2.017 173.957 176.000 -0.044 0.000 0.979 239 Q CA -0.548 55.245 55.803 -0.016 0.000 0.932 239 Q CB 2.559 31.300 28.738 0.005 0.000 1.462 239 Q HN 0.569 nan 8.270 nan 0.000 0.403 240 K N 1.804 122.185 120.400 -0.032 0.000 2.502 240 K HA 0.641 4.961 4.320 -0.000 0.000 0.257 240 K C -1.341 175.255 176.600 -0.007 0.000 0.938 240 K CA -0.854 55.404 56.287 -0.048 0.000 0.819 240 K CB 2.228 34.672 32.500 -0.092 0.000 1.333 240 K HN 0.510 nan 8.250 nan 0.000 0.434 241 N N 3.240 121.956 118.700 0.027 0.000 2.478 241 N HA 0.279 5.019 4.740 -0.000 0.000 0.291 241 N C -1.330 174.217 175.510 0.061 0.000 1.090 241 N CA -0.603 52.474 53.050 0.046 0.000 0.911 241 N CB 1.378 39.903 38.487 0.064 0.000 1.546 241 N HN 0.649 nan 8.380 nan 0.000 0.500 242 I N 4.593 125.177 120.570 0.022 0.000 2.291 242 I HA 0.224 4.394 4.170 -0.000 0.000 0.290 242 I C 0.486 176.621 176.117 0.030 0.000 1.050 242 I CA -0.590 60.717 61.300 0.012 0.000 1.245 242 I CB 0.909 38.906 38.000 -0.005 0.000 1.405 242 I HN 0.378 nan 8.210 nan 0.000 0.478 243 L N 7.147 128.402 121.223 0.053 0.000 2.455 243 L HA 0.241 4.581 4.340 -0.000 0.000 0.272 243 L C 0.382 177.270 176.870 0.028 0.000 1.174 243 L CA 0.257 55.133 54.840 0.060 0.000 0.869 243 L CB 0.094 42.211 42.059 0.096 0.000 1.130 243 L HN 0.611 nan 8.230 nan 0.000 0.474 244 R N 1.046 121.559 120.500 0.022 0.000 2.832 244 R HA 0.257 4.597 4.340 -0.000 0.000 0.271 244 R C -0.768 175.540 176.300 0.013 0.000 0.996 244 R CA -0.924 55.183 56.100 0.012 0.000 0.977 244 R CB 1.649 31.952 30.300 0.004 0.000 1.168 244 R HN 0.501 nan 8.270 nan 0.000 0.482 245 D N 1.180 121.586 120.400 0.010 0.000 2.425 245 D HA -0.013 4.627 4.640 -0.000 0.000 0.247 245 D C 0.531 176.834 176.300 0.006 0.000 1.147 245 D CA 0.477 54.483 54.000 0.010 0.000 0.879 245 D CB 1.104 41.908 40.800 0.007 0.000 1.179 245 D HN 0.340 nan 8.370 nan 0.000 0.456 246 K N 2.467 122.871 120.400 0.007 0.000 2.147 246 K HA -0.122 4.198 4.320 -0.000 0.000 0.205 246 K C 1.441 178.042 176.600 0.002 0.000 1.049 246 K CA 0.754 57.043 56.287 0.003 0.000 0.936 246 K CB 0.113 32.615 32.500 0.004 0.000 0.722 246 K HN 0.382 nan 8.250 nan 0.000 0.446 247 L N -0.102 121.122 121.223 0.003 0.000 2.013 247 L HA -0.110 4.230 4.340 -0.000 0.000 0.204 247 L C 2.728 179.599 176.870 0.001 0.000 1.081 247 L CA 2.154 56.995 54.840 0.002 0.000 0.751 247 L CB -1.633 40.428 42.059 0.003 0.000 0.901 247 L HN 0.264 nan 8.230 nan 0.000 0.440 248 T N -2.682 111.873 114.554 0.002 0.000 2.867 248 T HA 0.059 4.409 4.350 -0.000 0.000 0.268 248 T C 1.571 176.271 174.700 0.000 0.000 1.057 248 T CA 1.235 63.336 62.100 0.001 0.000 1.136 248 T CB -0.351 68.518 68.868 0.002 0.000 0.874 248 T HN 0.539 nan 8.240 nan 0.000 0.466 249 G N 0.987 109.787 108.800 0.001 0.000 2.176 249 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.253 249 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.253 249 G C 0.186 175.086 174.900 0.000 0.000 0.979 249 G CA 0.107 45.207 45.100 -0.001 0.000 0.641 249 G HN 0.761 nan 8.290 nan 0.000 0.530 250 R N 1.116 121.616 120.500 0.001 0.000 2.582 250 R HA 0.535 4.875 4.340 -0.000 0.000 0.271 250 R C -2.181 174.120 176.300 0.002 0.000 1.078 250 R CA -1.490 54.611 56.100 0.001 0.000 1.127 250 R CB 0.415 30.716 30.300 0.001 0.000 1.038 250 R HN 0.118 nan 8.270 nan 0.000 0.500 251 P HA 0.095 nan 4.420 nan 0.000 0.268 251 P C -0.393 176.906 177.300 -0.002 0.000 1.205 251 P CA 0.069 63.168 63.100 -0.001 0.000 0.771 251 P CB 0.708 32.406 31.700 -0.003 0.000 0.858 252 R N 1.797 122.296 120.500 -0.002 0.000 2.300 252 R HA 0.205 4.545 4.340 -0.000 0.000 0.199 252 R C 1.327 177.617 176.300 -0.017 0.000 0.920 252 R CA 0.680 56.778 56.100 -0.002 0.000 1.046 252 R CB -0.165 30.141 30.300 0.009 0.000 0.984 252 R HN 0.836 nan 8.270 nan 0.000 0.493 253 G N 0.227 109.010 108.800 -0.029 0.000 2.195 253 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.224 253 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.224 253 G C 0.200 175.042 174.900 -0.095 0.000 0.990 253 G CA -0.025 45.047 45.100 -0.047 0.000 0.639 253 G HN 0.101 nan 8.290 nan 0.000 0.514 254 V N 0.529 120.379 119.914 -0.107 0.000 3.109 254 V HA 0.966 5.086 4.120 -0.000 0.000 0.317 254 V C 0.624 176.605 176.094 -0.189 0.000 1.074 254 V CA 0.115 62.286 62.300 -0.215 0.000 1.033 254 V CB 1.523 33.248 31.823 -0.164 0.000 1.111 254 V HN 1.841 nan 8.190 nan 0.000 0.458 255 A N 1.125 123.752 122.820 -0.322 0.000 2.581 255 A HA 0.740 5.060 4.320 -0.000 0.000 0.294 255 A C -1.755 175.644 177.584 -0.308 0.000 1.035 255 A CA -0.460 51.459 52.037 -0.195 0.000 0.684 255 A CB 0.911 19.802 19.000 -0.182 0.000 1.282 255 A HN 0.512 nan 8.150 nan 0.000 0.417 256 F N 0.774 120.663 119.950 -0.102 0.000 2.482 256 F HA 0.632 5.159 4.527 -0.000 0.000 0.331 256 F C -0.014 175.688 175.800 -0.164 0.000 1.115 256 F CA -0.474 57.489 58.000 -0.063 0.000 0.955 256 F CB 2.500 41.511 39.000 0.019 0.000 1.136 256 F HN 0.372 nan 8.300 nan 0.000 0.452 257 V N 4.073 123.954 119.914 -0.055 0.000 2.531 257 V HA 0.537 4.657 4.120 -0.000 0.000 0.301 257 V C -0.680 175.339 176.094 -0.125 0.000 1.034 257 V CA -0.918 61.240 62.300 -0.236 0.000 0.865 257 V CB 2.015 33.479 31.823 -0.598 0.000 0.995 257 V HN 0.696 nan 8.190 nan 0.000 0.424 258 R N 3.638 124.061 120.500 -0.129 0.000 2.409 258 R HA 0.556 4.896 4.340 -0.000 0.000 0.313 258 R C -1.486 174.769 176.300 -0.075 0.000 0.953 258 R CA -0.421 55.660 56.100 -0.032 0.000 0.849 258 R CB 1.042 31.343 30.300 0.002 0.000 1.171 258 R HN 0.618 nan 8.270 nan 0.000 0.458 259 Y N 1.947 122.282 120.300 0.059 0.000 2.344 259 Y HA 0.127 4.677 4.550 -0.000 0.000 0.330 259 Y C 1.457 177.389 175.900 0.053 0.000 1.330 259 Y CA -0.178 57.964 58.100 0.070 0.000 1.479 259 Y CB 0.734 39.250 38.460 0.093 0.000 1.428 259 Y HN 0.668 nan 8.280 nan 0.000 0.544 260 N N 0.331 119.194 118.700 0.272 0.000 2.197 260 N HA -0.043 4.697 4.740 -0.000 0.000 0.184 260 N C -0.534 175.049 175.510 0.121 0.000 1.030 260 N CA 1.206 54.349 53.050 0.155 0.000 0.851 260 N CB 0.131 38.699 38.487 0.134 0.000 1.003 260 N HN 0.471 nan 8.380 nan 0.000 0.430 261 K N -0.315 120.155 120.400 0.116 0.000 2.156 261 K HA 0.285 4.605 4.320 -0.000 0.000 0.250 261 K C 0.711 177.340 176.600 0.048 0.000 0.955 261 K CA -0.626 55.700 56.287 0.064 0.000 0.855 261 K CB 1.953 34.477 32.500 0.039 0.000 1.101 261 K HN 0.018 nan 8.250 nan 0.000 0.434 262 R N 1.620 122.139 120.500 0.032 0.000 2.193 262 R HA -0.159 4.181 4.340 -0.000 0.000 0.229 262 R C 0.244 176.537 176.300 -0.012 0.000 1.110 262 R CA 1.905 58.018 56.100 0.021 0.000 0.988 262 R CB 0.146 30.457 30.300 0.019 0.000 0.871 262 R HN 0.682 nan 8.270 nan 0.000 0.458 263 E N 0.310 120.494 120.200 -0.026 0.000 2.230 263 E HA -0.089 4.261 4.350 -0.000 0.000 0.192 263 E C 1.480 178.017 176.600 -0.106 0.000 0.987 263 E CA 0.953 57.324 56.400 -0.049 0.000 0.841 263 E CB 0.063 29.744 29.700 -0.031 0.000 0.783 263 E HN 0.530 nan 8.360 nan 0.000 0.481 264 E N 1.336 121.444 120.200 -0.153 0.000 2.046 264 E HA -0.107 4.243 4.350 -0.000 0.000 0.190 264 E C 2.202 178.462 176.600 -0.566 0.000 0.982 264 E CA 0.896 57.082 56.400 -0.357 0.000 0.800 264 E CB -0.155 29.308 29.700 -0.394 0.000 0.756 264 E HN 0.304 nan 8.360 nan 0.000 0.449 265 A N 1.224 123.827 122.820 -0.361 0.000 1.908 265 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 265 A C 2.170 179.700 177.584 -0.091 0.000 1.181 265 A CA 1.585 53.544 52.037 -0.129 0.000 0.627 265 A CB -0.476 18.587 19.000 0.106 0.000 0.818 265 A HN 0.084 nan 8.150 nan 0.000 0.445 266 Q N -0.284 119.463 119.800 -0.087 0.000 2.061 266 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 266 Q C 1.997 177.922 176.000 -0.125 0.000 0.984 266 Q CA 2.246 58.006 55.803 -0.073 0.000 0.846 266 Q CB -0.397 28.306 28.738 -0.058 0.000 0.902 266 Q HN 0.815 nan 8.270 nan 0.000 0.421 267 E N -1.009 119.087 120.200 -0.172 0.000 2.031 267 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 267 E C 1.796 178.147 176.600 -0.415 0.000 0.994 267 E CA 1.091 57.350 56.400 -0.235 0.000 0.800 267 E CB -0.236 29.361 29.700 -0.172 0.000 0.752 267 E HN 0.373 nan 8.360 nan 0.000 0.447 268 A N 1.315 123.903 122.820 -0.387 0.000 1.892 268 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 268 A C 2.212 179.641 177.584 -0.258 0.000 1.188 268 A CA 1.788 53.606 52.037 -0.365 0.000 0.631 268 A CB -0.866 18.248 19.000 0.191 0.000 0.822 268 A HN 0.391 nan 8.150 nan 0.000 0.447 269 I N 0.527 121.037 120.570 -0.100 0.000 2.091 269 I HA -0.314 3.856 4.170 -0.000 0.000 0.239 269 I C 2.782 178.832 176.117 -0.111 0.000 1.061 269 I CA 1.995 63.267 61.300 -0.047 0.000 1.317 269 I CB -0.455 37.538 38.000 -0.011 0.000 1.031 269 I HN 0.466 nan 8.210 nan 0.000 0.401 270 S N 0.907 116.516 115.700 -0.150 0.000 2.447 270 S HA -0.026 4.444 4.470 -0.000 0.000 0.233 270 S C 2.001 176.490 174.600 -0.184 0.000 1.006 270 S CA 0.831 58.947 58.200 -0.139 0.000 0.957 270 S CB -0.326 62.802 63.200 -0.120 0.000 0.773 270 S HN 0.495 nan 8.310 nan 0.000 0.507 271 A N 1.095 123.718 122.820 -0.328 0.000 1.984 271 A HA 0.430 4.750 4.320 -0.000 0.000 0.214 271 A C 1.979 179.420 177.584 -0.240 0.000 1.173 271 A CA 0.500 52.327 52.037 -0.351 0.000 0.673 271 A CB -0.302 18.248 19.000 -0.750 0.000 0.830 271 A HN 0.470 nan 8.150 nan 0.000 0.453 272 L N -0.765 120.310 121.223 -0.247 0.000 2.609 272 L HA 0.160 4.500 4.340 -0.000 0.000 0.230 272 L C 0.711 177.540 176.870 -0.070 0.000 1.087 272 L CA -0.304 54.447 54.840 -0.148 0.000 0.874 272 L CB -0.135 41.790 42.059 -0.222 0.000 1.114 272 L HN 0.228 nan 8.230 nan 0.000 0.488 273 N N 1.625 120.292 118.700 -0.054 0.000 2.407 273 N HA -0.143 4.597 4.740 -0.000 0.000 0.250 273 N C 0.628 176.124 175.510 -0.023 0.000 1.236 273 N CA 0.708 53.746 53.050 -0.020 0.000 0.879 273 N CB 0.279 38.757 38.487 -0.015 0.000 1.088 273 N HN 0.145 nan 8.380 nan 0.000 0.450 274 N N 0.410 119.103 118.700 -0.012 0.000 2.713 274 N HA -0.228 4.512 4.740 -0.000 0.000 0.251 274 N C -0.815 174.687 175.510 -0.015 0.000 1.117 274 N CA 1.285 54.328 53.050 -0.012 0.000 0.770 274 N CB -1.119 37.361 38.487 -0.011 0.000 1.137 274 N HN 0.331 nan 8.380 nan 0.000 0.566 275 V N -1.266 118.637 119.914 -0.019 0.000 2.769 275 V HA 0.678 4.798 4.120 -0.000 0.000 0.312 275 V C 0.628 176.714 176.094 -0.014 0.000 1.058 275 V CA -1.072 61.217 62.300 -0.019 0.000 0.952 275 V CB 1.592 33.399 31.823 -0.027 0.000 1.019 275 V HN 0.135 nan 8.190 nan 0.000 0.445 276 I N 6.647 127.211 120.570 -0.011 0.000 2.396 276 I HA 0.374 4.544 4.170 -0.000 0.000 0.289 276 I C -1.751 174.361 176.117 -0.008 0.000 1.056 276 I CA -1.452 59.844 61.300 -0.007 0.000 1.365 276 I CB 1.391 39.387 38.000 -0.005 0.000 1.407 276 I HN 0.665 nan 8.210 nan 0.000 0.509 277 P HA 0.133 nan 4.420 nan 0.000 0.276 277 P C -0.567 176.732 177.300 -0.001 0.000 1.252 277 P CA -0.515 62.582 63.100 -0.005 0.000 0.802 277 P CB 0.772 32.478 31.700 0.010 0.000 1.035 278 E N -0.094 120.104 120.200 -0.003 0.000 2.360 278 E HA 0.287 4.637 4.350 -0.000 0.000 0.269 278 E C 1.291 177.893 176.600 0.004 0.000 1.022 278 E CA 0.957 57.356 56.400 -0.001 0.000 0.887 278 E CB 0.280 29.978 29.700 -0.004 0.000 0.990 278 E HN 0.805 nan 8.360 nan 0.000 0.426 279 G N 2.536 111.338 108.800 0.003 0.000 2.195 279 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.246 279 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.246 279 G C 0.520 175.423 174.900 0.004 0.000 0.984 279 G CA 0.067 45.170 45.100 0.004 0.000 0.633 279 G HN 0.797 nan 8.290 nan 0.000 0.525 280 G N -0.919 107.883 108.800 0.004 0.000 2.600 280 G HA2 0.708 4.668 3.960 -0.000 0.000 0.303 280 G HA3 0.708 4.668 3.960 -0.000 0.000 0.303 280 G C 0.525 175.425 174.900 0.001 0.000 1.253 280 G CA 0.679 45.781 45.100 0.003 0.000 0.974 280 G HN 1.347 nan 8.290 nan 0.000 0.483 281 S N -1.333 114.367 115.700 0.000 0.000 2.846 281 S HA 0.364 4.834 4.470 -0.000 0.000 0.249 281 S C 0.081 174.680 174.600 -0.002 0.000 1.028 281 S CA -0.298 57.901 58.200 -0.001 0.000 1.043 281 S CB 0.638 63.837 63.200 -0.001 0.000 0.990 281 S HN 0.381 nan 8.310 nan 0.000 0.564 282 Q N 2.386 122.185 119.800 -0.002 0.000 2.347 282 Q HA 0.550 4.890 4.340 -0.000 0.000 0.271 282 Q C -3.039 172.959 176.000 -0.003 0.000 1.064 282 Q CA -2.047 53.754 55.803 -0.003 0.000 0.800 282 Q CB 2.724 31.460 28.738 -0.004 0.000 1.304 282 Q HN 0.114 nan 8.270 nan 0.000 0.438 283 P HA 0.052 nan 4.420 nan 0.000 0.276 283 P C -0.535 176.763 177.300 -0.004 0.000 1.235 283 P CA -0.028 63.069 63.100 -0.005 0.000 0.772 283 P CB 0.660 32.357 31.700 -0.006 0.000 0.871 284 L N 2.045 123.268 121.223 0.001 0.000 2.479 284 L HA 0.140 4.480 4.340 -0.000 0.000 0.270 284 L C 1.169 178.043 176.870 0.005 0.000 1.236 284 L CA 0.598 55.445 54.840 0.012 0.000 0.823 284 L CB 0.140 42.220 42.059 0.035 0.000 1.098 284 L HN 0.424 nan 8.230 nan 0.000 0.500 285 S N 0.694 116.395 115.700 0.000 0.000 2.707 285 S HA 0.604 5.074 4.470 -0.000 0.000 0.303 285 S C -0.992 173.610 174.600 0.003 0.000 1.132 285 S CA -0.545 57.651 58.200 -0.007 0.000 1.046 285 S CB 1.106 64.288 63.200 -0.030 0.000 1.004 285 S HN 0.248 nan 8.310 nan 0.000 0.483 286 V N 6.899 126.836 119.914 0.038 0.000 2.482 286 V HA 0.653 4.773 4.120 -0.000 0.000 0.295 286 V C -0.260 175.875 176.094 0.069 0.000 1.026 286 V CA -0.761 61.586 62.300 0.077 0.000 0.856 286 V CB 1.414 33.325 31.823 0.147 0.000 1.001 286 V HN 0.915 nan 8.190 nan 0.000 0.424 287 R N 3.794 124.341 120.500 0.079 0.000 2.817 287 R HA 0.697 5.037 4.340 -0.000 0.000 0.268 287 R C -1.656 174.708 176.300 0.107 0.000 1.027 287 R CA -1.111 55.040 56.100 0.085 0.000 0.928 287 R CB 1.284 31.634 30.300 0.084 0.000 1.228 287 R HN 0.324 nan 8.270 nan 0.000 0.469 288 L N 1.675 122.952 121.223 0.089 0.000 2.456 288 L HA 0.289 4.629 4.340 -0.000 0.000 0.272 288 L C 0.802 177.731 176.870 0.099 0.000 1.189 288 L CA 0.339 55.235 54.840 0.093 0.000 0.846 288 L CB 0.671 42.770 42.059 0.066 0.000 1.111 288 L HN 0.942 nan 8.230 nan 0.000 0.475 289 A N 0.000 122.893 122.820 0.121 0.000 2.254 289 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 289 A CA 0.000 52.103 52.037 0.110 0.000 0.836 289 A CB 0.000 19.140 19.000 0.232 0.000 0.831 289 A HN 0.000 nan 8.150 nan 0.000 0.486