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_C 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 0.000 175.688 175.510 0.297 0.000 1.280 124 N CA 0.000 53.147 53.050 0.162 0.000 0.885 124 N CB 0.000 38.562 38.487 0.124 0.000 1.341 125 T N -2.080 112.615 114.554 0.235 0.000 3.022 125 T HA 0.185 4.535 4.350 0.000 0.000 0.250 125 T C 0.539 175.376 174.700 0.229 0.000 1.060 125 T CA 0.064 62.308 62.100 0.239 0.000 1.013 125 T CB 0.325 69.318 68.868 0.209 0.000 0.982 125 T HN 0.217 nan 8.240 nan 0.000 0.508 126 N N 2.217 121.045 118.700 0.212 0.000 2.405 126 N HA 0.308 5.048 4.740 0.000 0.000 0.260 126 N C -0.588 175.031 175.510 0.180 0.000 1.152 126 N CA -0.003 53.159 53.050 0.186 0.000 0.948 126 N CB 0.360 38.941 38.487 0.156 0.000 1.111 126 N HN 0.466 nan 8.380 nan 0.000 0.485 127 L N 3.308 124.602 121.223 0.119 0.000 2.365 127 L HA 0.622 4.962 4.340 0.000 0.000 0.267 127 L C 0.291 177.198 176.870 0.063 0.000 1.033 127 L CA -0.937 53.921 54.840 0.031 0.000 0.802 127 L CB 1.130 43.185 42.059 -0.008 0.000 1.267 127 L HN 0.273 nan 8.230 nan 0.000 0.457 128 I N 0.600 121.158 120.570 -0.021 0.000 2.582 128 I HA 0.467 4.637 4.170 0.000 0.000 0.292 128 I C -0.935 175.100 176.117 -0.137 0.000 1.066 128 I CA -0.868 60.328 61.300 -0.173 0.000 1.053 128 I CB 2.240 40.145 38.000 -0.158 0.000 1.241 128 I HN 0.113 nan 8.210 nan 0.000 0.421 129 V N 4.938 124.746 119.914 -0.176 0.000 2.495 129 V HA 0.476 4.596 4.120 0.000 0.000 0.298 129 V C -0.272 175.764 176.094 -0.096 0.000 1.031 129 V CA -0.648 61.618 62.300 -0.056 0.000 0.871 129 V CB 1.680 33.500 31.823 -0.005 0.000 0.988 129 V HN 0.700 nan 8.190 nan 0.000 0.432 130 N N 2.209 120.842 118.700 -0.112 0.000 2.402 130 N HA 0.514 5.254 4.740 0.000 0.000 0.294 130 N C -0.836 174.528 175.510 -0.242 0.000 1.203 130 N CA -0.513 52.320 53.050 -0.361 0.000 0.838 130 N CB 1.578 39.595 38.487 -0.785 0.000 1.306 130 N HN 0.689 nan 8.380 nan 0.000 0.510 131 Y N -1.328 118.990 120.300 0.031 0.000 3.305 131 Y HA -0.203 4.347 4.550 0.000 0.000 0.209 131 Y C -0.056 175.859 175.900 0.026 0.000 1.354 131 Y CA -0.072 58.043 58.100 0.026 0.000 1.392 131 Y CB -2.186 36.283 38.460 0.015 0.000 1.446 131 Y HN 0.352 nan 8.280 nan 0.000 0.553 132 L N 3.336 124.596 121.223 0.062 0.000 2.426 132 L HA 0.271 4.611 4.340 0.000 0.000 0.271 132 L C -1.451 175.441 176.870 0.036 0.000 1.169 132 L CA -1.904 52.965 54.840 0.048 0.000 0.836 132 L CB 0.493 42.554 42.059 0.004 0.000 1.112 132 L HN -0.031 nan 8.230 nan 0.000 0.465 133 P HA -0.065 nan 4.420 nan 0.000 0.266 133 P C -0.099 177.193 177.300 -0.014 0.000 1.195 133 P CA -0.195 62.917 63.100 0.020 0.000 0.768 133 P CB 0.829 32.540 31.700 0.019 0.000 0.838 134 Q N 1.663 121.450 119.800 -0.022 0.000 2.308 134 Q HA -0.169 4.171 4.340 0.000 0.000 0.209 134 Q C 0.592 176.550 176.000 -0.071 0.000 0.985 134 Q CA 1.594 57.357 55.803 -0.067 0.000 0.881 134 Q CB -0.396 28.322 28.738 -0.033 0.000 0.917 134 Q HN 0.593 nan 8.270 nan 0.000 0.443 138 D N 1.261 121.654 120.400 -0.011 0.000 2.203 138 D HA -0.152 4.488 4.640 0.000 0.000 0.199 138 D C 1.946 178.265 176.300 0.031 0.000 0.997 138 D CA 1.198 55.190 54.000 -0.014 0.000 0.863 138 D CB 0.313 41.085 40.800 -0.047 0.000 0.928 138 D HN 0.354 nan 8.370 nan 0.000 0.458 139 R N 0.693 121.218 120.500 0.041 0.000 2.062 139 R HA -0.098 4.242 4.340 0.000 0.000 0.231 139 R C 2.315 178.695 176.300 0.133 0.000 1.136 139 R CA 0.786 56.943 56.100 0.094 0.000 0.948 139 R CB -0.328 30.009 30.300 0.063 0.000 0.845 139 R HN 0.290 nan 8.270 nan 0.000 0.430 140 E N 0.826 121.077 120.200 0.084 0.000 2.110 140 E HA -0.210 4.140 4.350 0.000 0.000 0.193 140 E C 1.984 178.651 176.600 0.112 0.000 0.988 140 E CA 0.889 57.335 56.400 0.076 0.000 0.804 140 E CB 0.010 29.738 29.700 0.047 0.000 0.745 140 E HN 0.070 nan 8.360 nan 0.000 0.458 141 L N 0.470 121.773 121.223 0.134 0.000 2.017 141 L HA -0.191 4.149 4.340 0.000 0.000 0.208 141 L C 2.200 179.259 176.870 0.315 0.000 1.073 141 L CA 1.839 56.805 54.840 0.210 0.000 0.745 141 L CB -1.060 41.077 42.059 0.131 0.000 0.894 141 L HN 0.268 nan 8.230 nan 0.000 0.432 142 Y N 0.583 120.932 120.300 0.081 0.000 2.053 142 Y HA -0.312 4.238 4.550 0.000 0.000 0.277 142 Y C 2.484 178.436 175.900 0.088 0.000 1.159 142 Y CA 1.758 59.892 58.100 0.057 0.000 1.125 142 Y CB -1.104 37.356 38.460 0.001 0.000 0.969 142 Y HN 0.287 nan 8.280 nan 0.000 0.492 143 A N 0.555 123.393 122.820 0.030 0.000 1.903 143 A HA -0.235 4.085 4.320 0.000 0.000 0.219 143 A C 2.355 179.900 177.584 -0.065 0.000 1.191 143 A CA 1.920 53.904 52.037 -0.089 0.000 0.638 143 A CB -1.275 17.716 19.000 -0.016 0.000 0.823 143 A HN 0.503 nan 8.150 nan 0.000 0.451 144 L N -1.570 119.663 121.223 0.018 0.000 1.971 144 L HA -0.189 4.151 4.340 0.000 0.000 0.215 144 L C 2.422 179.212 176.870 -0.133 0.000 1.072 144 L CA 2.223 57.027 54.840 -0.059 0.000 0.758 144 L CB -1.504 40.538 42.059 -0.029 0.000 0.889 144 L HN 0.491 nan 8.230 nan 0.000 0.433 145 F N -0.961 118.982 119.950 -0.011 0.000 2.558 145 F HA -0.018 4.509 4.527 0.001 0.000 0.298 145 F C 2.368 178.154 175.800 -0.024 0.000 1.119 145 F CA 0.176 58.204 58.000 0.048 0.000 1.451 145 F CB -0.430 38.587 39.000 0.027 0.000 1.091 145 F HN 0.024 nan 8.300 nan 0.000 0.563 146 R N 0.995 121.449 120.500 -0.077 0.000 2.237 146 R HA 0.059 4.399 4.340 0.000 0.000 0.219 146 R C 2.079 178.337 176.300 -0.070 0.000 1.080 146 R CA 0.813 56.776 56.100 -0.229 0.000 0.995 146 R CB -1.064 28.867 30.300 -0.615 0.000 0.875 146 R HN 0.212 nan 8.270 nan 0.000 0.462 147 A N -0.142 122.654 122.820 -0.041 0.000 2.019 147 A HA -0.112 4.208 4.320 0.000 0.000 0.219 147 A C 1.801 179.405 177.584 0.033 0.000 1.164 147 A CA 1.131 53.154 52.037 -0.023 0.000 0.644 147 A CB -0.280 18.691 19.000 -0.048 0.000 0.805 147 A HN 0.197 nan 8.150 nan 0.000 0.449 148 I N -1.539 119.105 120.570 0.124 0.000 2.296 148 I HA 0.251 4.421 4.170 0.000 0.000 0.242 148 I C 1.420 177.646 176.117 0.181 0.000 1.087 148 I CA 1.312 62.703 61.300 0.152 0.000 1.393 148 I CB -0.536 37.578 38.000 0.191 0.000 1.093 148 I HN 0.360 nan 8.210 nan 0.000 0.421 149 G N -1.268 107.722 108.800 0.318 0.000 2.488 149 G HA2 0.503 4.463 3.960 0.000 0.000 0.301 149 G HA3 0.503 4.463 3.960 0.000 0.000 0.301 149 G C -3.097 171.950 174.900 0.244 0.000 1.339 149 G CA -0.757 44.499 45.100 0.260 0.000 0.803 149 G HN -0.248 nan 8.290 nan 0.000 0.482 150 P HA 0.492 nan 4.420 nan 0.000 0.275 150 P C -0.531 176.823 177.300 0.091 0.000 1.227 150 P CA -0.110 63.064 63.100 0.123 0.000 0.781 150 P CB 0.903 32.668 31.700 0.108 0.000 0.906 151 I N 2.491 123.097 120.570 0.060 0.000 2.530 151 I HA 0.299 4.469 4.170 0.000 0.000 0.297 151 I C 1.128 177.240 176.117 -0.007 0.000 1.011 151 I CA -0.687 60.584 61.300 -0.048 0.000 1.107 151 I CB 1.936 39.930 38.000 -0.010 0.000 1.285 151 I HN 0.248 nan 8.210 nan 0.000 0.436 152 N N 2.148 120.823 118.700 -0.042 0.000 2.251 152 N HA 0.015 4.755 4.740 0.000 0.000 0.181 152 N C 0.452 175.911 175.510 -0.085 0.000 1.019 152 N CA 0.979 54.006 53.050 -0.037 0.000 0.862 152 N CB 0.357 38.835 38.487 -0.014 0.000 0.992 152 N HN 0.817 nan 8.380 nan 0.000 0.429 153 T N -2.827 111.662 114.554 -0.109 0.000 2.894 153 T HA 0.520 4.870 4.350 0.000 0.000 0.309 153 T C -1.180 173.423 174.700 -0.162 0.000 1.208 153 T CA -0.944 61.074 62.100 -0.137 0.000 1.016 153 T CB 1.771 70.586 68.868 -0.087 0.000 1.192 153 T HN 0.131 nan 8.240 nan 0.000 0.491 154 C N 3.097 122.287 119.300 -0.183 0.000 2.705 154 C HA 0.860 5.320 4.460 0.000 0.000 0.369 154 C C -0.930 173.983 174.990 -0.128 0.000 1.069 154 C CA -0.371 58.545 59.018 -0.170 0.000 1.260 154 C CB 0.070 27.709 27.740 -0.169 0.000 1.764 154 C HN 1.300 nan 8.230 nan 0.000 0.469 155 R N 5.521 125.975 120.500 -0.077 0.000 2.522 155 R HA 0.712 5.052 4.340 0.000 0.000 0.283 155 R C -0.979 175.287 176.300 -0.057 0.000 1.074 155 R CA -0.543 55.525 56.100 -0.052 0.000 0.925 155 R CB 1.189 31.477 30.300 -0.019 0.000 1.205 155 R HN 0.843 nan 8.270 nan 0.000 0.436 159 D N 0.663 121.030 120.400 -0.055 0.000 2.425 159 D HA 0.105 4.745 4.640 0.000 0.000 0.247 159 D C 0.722 177.068 176.300 0.076 0.000 1.147 159 D CA 0.910 54.990 54.000 0.133 0.000 0.879 159 D CB 0.796 41.642 40.800 0.078 0.000 1.179 159 D HN 0.558 nan 8.370 nan 0.000 0.456 160 Y N 1.998 122.354 120.300 0.094 0.000 2.337 160 Y HA 0.046 4.596 4.550 0.000 0.000 0.293 160 Y C 2.408 178.329 175.900 0.035 0.000 1.123 160 Y CA 1.661 59.791 58.100 0.050 0.000 1.201 160 Y CB -0.979 37.509 38.460 0.048 0.000 1.011 160 Y HN 0.630 nan 8.280 nan 0.000 0.545 161 K N -0.499 119.927 120.400 0.043 0.000 2.020 161 K HA -0.030 4.290 4.320 0.000 0.000 0.206 161 K C 2.122 178.735 176.600 0.022 0.000 1.038 161 K CA 1.678 57.982 56.287 0.028 0.000 0.947 161 K CB -1.631 30.887 32.500 0.030 0.000 0.744 161 K HN 0.519 nan 8.250 nan 0.000 0.442 162 T N -1.079 113.492 114.554 0.028 0.000 2.614 162 T HA 0.208 4.558 4.350 0.000 0.000 0.263 162 T C 1.671 176.381 174.700 0.017 0.000 1.055 162 T CA 2.491 64.602 62.100 0.019 0.000 1.162 162 T CB -0.467 68.414 68.868 0.021 0.000 0.863 162 T HN 1.260 nan 8.240 nan 0.000 0.414 163 G N -0.195 108.611 108.800 0.011 0.000 2.184 163 G HA2 -0.219 3.741 3.960 0.000 0.000 0.206 163 G HA3 -0.219 3.741 3.960 0.000 0.000 0.206 163 G C 0.086 174.953 174.900 -0.056 0.000 0.995 163 G CA -0.034 45.054 45.100 -0.020 0.000 0.651 163 G HN 0.613 nan 8.290 nan 0.000 0.511 164 Y N 2.539 122.715 120.300 -0.206 0.000 2.717 164 Y HA 0.461 5.010 4.550 -0.001 0.000 0.330 164 Y C 0.729 176.348 175.900 -0.468 0.000 1.217 164 Y CA 0.370 58.288 58.100 -0.303 0.000 1.506 164 Y CB 0.838 39.091 38.460 -0.345 0.000 1.268 164 Y HN 0.273 nan 8.280 nan 0.000 0.561 165 S N 5.744 120.896 115.700 -0.912 0.000 2.475 165 S HA 0.266 4.736 4.470 0.000 0.000 0.281 165 S C 0.188 174.090 174.600 -1.163 0.000 1.198 165 S CA -0.697 57.017 58.200 -0.809 0.000 1.063 165 S CB -0.079 62.854 63.200 -0.444 0.000 0.972 165 S HN 0.627 nan 8.310 nan 0.000 0.486 166 F N 3.321 122.992 119.950 -0.464 0.000 2.769 166 F HA 0.270 4.798 4.527 0.003 0.000 0.304 166 F C 2.011 177.759 175.800 -0.087 0.000 1.158 166 F CA 0.294 58.148 58.000 -0.243 0.000 1.398 166 F CB -0.439 38.525 39.000 -0.061 0.000 1.094 166 F HN 0.904 nan 8.300 nan 0.000 0.553 167 G N 0.003 108.741 108.800 -0.102 0.000 2.143 167 G HA2 -0.311 3.649 3.960 0.000 0.000 0.248 167 G HA3 -0.311 3.649 3.960 0.000 0.000 0.248 167 G C -0.158 174.793 174.900 0.086 0.000 0.991 167 G CA 0.405 45.501 45.100 -0.007 0.000 0.689 167 G HN 0.569 nan 8.290 nan 0.000 0.522 168 Y N -3.117 117.099 120.300 -0.140 0.000 2.689 168 Y HA 0.838 5.387 4.550 -0.001 0.000 0.333 168 Y C -0.306 175.443 175.900 -0.252 0.000 1.208 168 Y CA -1.167 56.799 58.100 -0.222 0.000 1.055 168 Y CB 0.571 38.856 38.460 -0.292 0.000 1.304 168 Y HN 1.131 nan 8.280 nan 0.000 0.455 169 A N 1.048 123.716 122.820 -0.254 0.000 2.564 169 A HA 0.865 5.185 4.320 0.000 0.000 0.288 169 A C -2.385 174.860 177.584 -0.564 0.000 1.164 169 A CA -0.854 50.968 52.037 -0.358 0.000 0.712 169 A CB 1.312 20.183 19.000 -0.214 0.000 1.303 169 A HN 0.621 nan 8.150 nan 0.000 0.418 170 F N 0.336 120.234 119.950 -0.087 0.000 2.499 170 F HA 0.550 5.076 4.527 -0.000 0.000 0.333 170 F C -0.167 175.537 175.800 -0.159 0.000 1.138 170 F CA -0.523 57.428 58.000 -0.081 0.000 0.945 170 F CB 2.271 41.246 39.000 -0.042 0.000 1.181 170 F HN 0.289 nan 8.300 nan 0.000 0.435 171 V N 2.244 122.110 119.914 -0.080 0.000 2.513 171 V HA 0.421 4.541 4.120 0.000 0.000 0.299 171 V C -1.056 174.983 176.094 -0.091 0.000 1.035 171 V CA -0.668 61.494 62.300 -0.231 0.000 0.889 171 V CB 2.059 33.523 31.823 -0.599 0.000 0.988 171 V HN 0.586 nan 8.190 nan 0.000 0.440 172 D N 2.867 123.194 120.400 -0.122 0.000 2.462 172 D HA 0.494 5.134 4.640 0.000 0.000 0.245 172 D C -0.677 175.600 176.300 -0.039 0.000 1.122 172 D CA -0.229 53.769 54.000 -0.004 0.000 0.864 172 D CB 0.751 41.553 40.800 0.003 0.000 1.098 172 D HN 0.190 nan 8.370 nan 0.000 0.541 173 F N 1.046 121.020 119.950 0.041 0.000 2.375 173 F HA 0.219 4.746 4.527 -0.000 0.000 0.313 173 F C 2.193 178.029 175.800 0.059 0.000 1.176 173 F CA -0.333 57.704 58.000 0.062 0.000 1.142 173 F CB 0.952 39.992 39.000 0.067 0.000 1.275 173 F HN 0.241 nan 8.300 nan 0.000 0.544 174 T N -0.789 113.922 114.554 0.262 0.000 3.043 174 T HA -0.032 4.318 4.350 0.000 0.000 0.263 174 T C 0.419 175.212 174.700 0.155 0.000 1.094 174 T CA 0.866 63.062 62.100 0.161 0.000 1.127 174 T CB -0.061 68.885 68.868 0.130 0.000 0.905 174 T HN 0.383 nan 8.240 nan 0.000 0.490 175 S N 0.505 116.320 115.700 0.191 0.000 2.521 175 S HA 0.436 4.906 4.470 0.000 0.000 0.295 175 S C -0.625 174.042 174.600 0.112 0.000 1.098 175 S CA -0.898 57.379 58.200 0.128 0.000 0.999 175 S CB 1.893 65.150 63.200 0.096 0.000 1.034 175 S HN 0.374 nan 8.310 nan 0.000 0.483 179 S N 0.767 116.078 115.700 -0.647 0.000 2.392 179 S HA -0.271 4.199 4.470 0.000 0.000 0.232 179 S C 1.732 176.083 174.600 -0.416 0.000 1.041 179 S CA 2.408 60.224 58.200 -0.639 0.000 1.026 179 S CB -0.089 63.056 63.200 -0.091 0.000 0.845 179 S HN 0.323 nan 8.310 nan 0.000 0.465 180 Q N -0.226 119.451 119.800 -0.205 0.000 2.230 180 Q HA -0.049 4.291 4.340 0.000 0.000 0.202 180 Q C 2.197 178.127 176.000 -0.115 0.000 0.963 180 Q CA 0.947 56.708 55.803 -0.070 0.000 0.866 180 Q CB -0.007 28.753 28.738 0.037 0.000 0.931 180 Q HN 0.608 nan 8.270 nan 0.000 0.452 181 R N -0.357 120.032 120.500 -0.185 0.000 2.100 181 R HA 0.093 4.433 4.340 0.000 0.000 0.220 181 R C 2.358 178.564 176.300 -0.158 0.000 1.091 181 R CA 0.777 56.791 56.100 -0.144 0.000 0.986 181 R CB -0.228 29.992 30.300 -0.132 0.000 0.888 181 R HN 0.198 nan 8.270 nan 0.000 0.444 182 A N 1.764 124.426 122.820 -0.264 0.000 1.917 182 A HA -0.177 4.143 4.320 0.000 0.000 0.219 182 A C 2.136 179.693 177.584 -0.046 0.000 1.182 182 A CA 1.335 53.298 52.037 -0.122 0.000 0.633 182 A CB -0.561 18.417 19.000 -0.036 0.000 0.819 182 A HN 0.168 nan 8.150 nan 0.000 0.448 183 I N -0.213 120.310 120.570 -0.080 0.000 2.113 183 I HA -0.278 3.892 4.170 0.000 0.000 0.238 183 I C 3.126 179.227 176.117 -0.025 0.000 1.070 183 I CA 1.914 63.191 61.300 -0.039 0.000 1.332 183 I CB -0.677 37.282 38.000 -0.067 0.000 1.044 183 I HN 0.447 nan 8.210 nan 0.000 0.402 184 K N 0.708 121.088 120.400 -0.033 0.000 2.074 184 K HA -0.180 4.140 4.320 0.000 0.000 0.209 184 K C 1.961 178.542 176.600 -0.032 0.000 1.048 184 K CA 2.310 58.583 56.287 -0.023 0.000 0.926 184 K CB -1.584 30.901 32.500 -0.024 0.000 0.713 184 K HN 0.301 nan 8.250 nan 0.000 0.444 185 V N 0.323 120.207 119.914 -0.050 0.000 2.302 185 V HA -0.057 4.063 4.120 0.000 0.000 0.243 185 V C 2.490 178.540 176.094 -0.074 0.000 1.036 185 V CA 1.615 63.878 62.300 -0.062 0.000 1.020 185 V CB -0.267 31.509 31.823 -0.079 0.000 0.657 185 V HN 0.470 nan 8.190 nan 0.000 0.453 186 L N -0.497 120.671 121.223 -0.090 0.000 2.354 186 L HA 0.161 4.501 4.340 0.000 0.000 0.212 186 L C 1.288 178.138 176.870 -0.032 0.000 1.091 186 L CA 0.244 55.016 54.840 -0.113 0.000 0.828 186 L CB -0.324 41.570 42.059 -0.275 0.000 0.973 186 L HN 0.310 nan 8.230 nan 0.000 0.461 187 N N 1.290 119.993 118.700 0.004 0.000 2.411 187 N HA -0.004 4.736 4.740 0.000 0.000 0.265 187 N C 0.946 176.467 175.510 0.018 0.000 1.266 187 N CA 1.389 54.460 53.050 0.034 0.000 0.889 187 N CB 0.889 39.399 38.487 0.038 0.000 1.069 187 N HN 0.378 nan 8.380 nan 0.000 0.476 188 G N 3.082 111.900 108.800 0.030 0.000 2.195 188 G HA2 -0.233 3.727 3.960 0.000 0.000 0.224 188 G HA3 -0.233 3.727 3.960 0.000 0.000 0.224 188 G C 0.403 175.303 174.900 -0.000 0.000 0.990 188 G CA 0.190 45.297 45.100 0.011 0.000 0.639 188 G HN 0.761 nan 8.290 nan 0.000 0.514 189 I N -0.418 120.149 120.570 -0.004 0.000 2.720 189 I HA 0.718 4.888 4.170 0.000 0.000 0.287 189 I C -0.055 176.061 176.117 -0.001 0.000 1.090 189 I CA -0.281 61.010 61.300 -0.015 0.000 1.384 189 I CB 1.399 39.377 38.000 -0.037 0.000 1.420 189 I HN -0.055 nan 8.210 nan 0.000 0.575 190 T N 5.849 120.399 114.554 -0.007 0.000 2.821 190 T HA 0.400 4.750 4.350 0.000 0.000 0.307 190 T C -0.468 174.231 174.700 -0.001 0.000 1.034 190 T CA -0.393 61.707 62.100 -0.001 0.000 0.953 190 T CB 0.891 69.754 68.868 -0.008 0.000 0.968 190 T HN 0.564 nan 8.240 nan 0.000 0.462 191 V N 5.021 124.940 119.914 0.009 0.000 2.513 191 V HA 0.612 4.732 4.120 0.000 0.000 0.299 191 V C 0.613 176.716 176.094 0.013 0.000 1.035 191 V CA -0.945 61.360 62.300 0.007 0.000 0.889 191 V CB 1.073 32.901 31.823 0.008 0.000 0.988 191 V HN 0.953 nan 8.190 nan 0.000 0.440 192 R N 4.530 125.035 120.500 0.008 0.000 3.405 192 R HA -0.244 4.096 4.340 0.000 0.000 0.258 192 R C 0.787 177.094 176.300 0.012 0.000 1.030 192 R CA 1.174 57.280 56.100 0.010 0.000 0.691 192 R CB -1.799 28.508 30.300 0.012 0.000 1.093 192 R HN 1.153 nan 8.270 nan 0.000 0.448 193 N N -2.465 116.240 118.700 0.008 0.000 2.936 193 N HA -0.202 4.538 4.740 0.000 0.000 0.236 193 N C -0.855 174.661 175.510 0.010 0.000 0.930 193 N CA 1.501 54.555 53.050 0.006 0.000 0.966 193 N CB -0.301 38.190 38.487 0.007 0.000 1.090 193 N HN 0.251 nan 8.380 nan 0.000 0.592 194 K N 1.336 121.751 120.400 0.025 0.000 2.182 194 K HA 0.360 4.680 4.320 0.000 0.000 0.262 194 K C -0.088 176.537 176.600 0.040 0.000 0.957 194 K CA -0.557 55.757 56.287 0.045 0.000 0.842 194 K CB 1.889 34.438 32.500 0.081 0.000 1.099 194 K HN 0.137 nan 8.250 nan 0.000 0.438 195 R N 4.270 124.778 120.500 0.014 0.000 2.230 195 R HA 0.237 4.577 4.340 0.000 0.000 0.337 195 R C -0.165 176.188 176.300 0.089 0.000 1.063 195 R CA -0.298 55.804 56.100 0.003 0.000 0.935 195 R CB -0.090 30.168 30.300 -0.070 0.000 1.121 195 R HN 0.538 nan 8.270 nan 0.000 0.486 196 L N 3.317 124.610 121.223 0.117 0.000 2.482 196 L HA 0.134 4.474 4.340 0.000 0.000 0.273 196 L C 0.309 177.294 176.870 0.192 0.000 1.228 196 L CA 0.388 55.334 54.840 0.178 0.000 0.827 196 L CB 0.428 42.560 42.059 0.122 0.000 1.099 196 L HN 0.661 nan 8.230 nan 0.000 0.494 197 K N 1.400 121.929 120.400 0.215 0.000 2.652 197 K HA 0.408 4.728 4.320 0.000 0.000 0.249 197 K C -1.867 174.808 176.600 0.124 0.000 0.986 197 K CA -0.521 55.873 56.287 0.179 0.000 0.867 197 K CB 1.695 34.362 32.500 0.278 0.000 1.201 197 K HN 0.298 nan 8.250 nan 0.000 0.450 198 V N 3.696 123.680 119.914 0.116 0.000 2.370 198 V HA 0.484 4.604 4.120 0.000 0.000 0.279 198 V C -0.360 175.761 176.094 0.045 0.000 1.029 198 V CA -0.299 62.070 62.300 0.114 0.000 0.870 198 V CB 1.058 32.995 31.823 0.189 0.000 0.984 198 V HN 0.930 nan 8.190 nan 0.000 0.451 199 S N 3.667 119.372 115.700 0.010 0.000 2.671 199 S HA 0.715 5.185 4.470 0.000 0.000 0.277 199 S C -1.186 173.401 174.600 -0.022 0.000 1.165 199 S CA -0.942 57.261 58.200 0.005 0.000 0.822 199 S CB 1.027 64.267 63.200 0.067 0.000 1.150 199 S HN 0.325 nan 8.310 nan 0.000 0.479 200 Y N 0.535 120.876 120.300 0.068 0.000 2.397 200 Y HA 0.521 5.071 4.550 -0.001 0.000 0.335 200 Y C 1.558 177.513 175.900 0.093 0.000 1.213 200 Y CA 0.486 58.635 58.100 0.081 0.000 1.391 200 Y CB 0.765 39.263 38.460 0.063 0.000 1.293 200 Y HN 0.954 nan 8.280 nan 0.000 0.557 201 A N 2.900 125.900 122.820 0.300 0.000 1.911 201 A HA 0.142 4.462 4.320 0.000 0.000 0.212 201 A C 0.716 178.412 177.584 0.186 0.000 1.189 201 A CA 0.470 52.660 52.037 0.254 0.000 0.639 201 A CB 0.058 19.236 19.000 0.297 0.000 0.839 201 A HN 0.745 nan 8.150 nan 0.000 0.449 202 R N 0.584 121.194 120.500 0.184 0.000 2.402 202 R HA 0.390 4.730 4.340 0.000 0.000 0.290 202 R C -2.803 173.525 176.300 0.047 0.000 1.321 202 R CA -1.630 54.528 56.100 0.098 0.000 1.283 202 R CB 0.915 31.256 30.300 0.069 0.000 1.111 202 R HN 0.284 nan 8.270 nan 0.000 0.578 207 S N 0.343 116.060 115.700 0.028 0.000 2.528 207 S HA 0.012 4.482 4.470 0.000 0.000 0.244 207 S C 1.342 175.966 174.600 0.040 0.000 0.982 207 S CA 1.290 59.510 58.200 0.033 0.000 0.953 207 S CB 0.031 63.241 63.200 0.018 0.000 0.754 207 S HN 0.364 nan 8.310 nan 0.000 0.529 208 I N -0.712 119.878 120.570 0.034 0.000 3.809 208 I HA 0.206 4.376 4.170 0.000 0.000 0.325 208 I C -0.128 176.009 176.117 0.034 0.000 1.447 208 I CA 0.095 61.414 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 -0.100 nan 8.210 nan 0.000 0.616 209 K N -0.067 120.357 120.400 0.040 0.000 2.521 209 K HA 0.342 4.662 4.320 0.000 0.000 0.213 209 K C -0.031 176.598 176.600 0.049 0.000 1.223 209 K CA 0.218 56.528 56.287 0.038 0.000 1.013 209 K CB 1.052 33.566 32.500 0.024 0.000 1.017 209 K HN 0.142 nan 8.250 nan 0.000 0.591 210 D N -0.799 119.635 120.400 0.058 0.000 2.430 210 D HA 0.087 4.727 4.640 0.000 0.000 0.289 210 D C -0.312 176.039 176.300 0.086 0.000 1.215 210 D CA 0.520 54.557 54.000 0.062 0.000 0.838 210 D CB 1.044 41.872 40.800 0.046 0.000 1.290 210 D HN -0.158 nan 8.370 nan 0.000 0.521 211 T N 0.078 114.688 114.554 0.094 0.000 3.415 211 T HA 0.270 4.620 4.350 0.000 0.000 0.282 211 T C -0.604 174.169 174.700 0.122 0.000 1.007 211 T CA -0.411 61.767 62.100 0.129 0.000 0.958 211 T CB -0.145 68.788 68.868 0.109 0.000 1.171 211 T HN -0.041 nan 8.240 nan 0.000 0.500 212 N N 1.359 120.132 118.700 0.122 0.000 2.558 212 N HA 0.465 5.205 4.740 0.000 0.000 0.285 212 N C -1.601 174.013 175.510 0.173 0.000 1.112 212 N CA -0.488 52.640 53.050 0.130 0.000 0.857 212 N CB 0.729 39.284 38.487 0.113 0.000 1.376 212 N HN -0.035 nan 8.380 nan 0.000 0.526 213 L N 3.122 124.443 121.223 0.163 0.000 2.322 213 L HA 0.492 4.832 4.340 0.000 0.000 0.279 213 L C -1.022 175.928 176.870 0.133 0.000 1.036 213 L CA -0.753 54.177 54.840 0.150 0.000 0.807 213 L CB 0.822 42.957 42.059 0.126 0.000 1.226 213 L HN 0.555 nan 8.230 nan 0.000 0.433 214 Y N 3.910 124.152 120.300 -0.096 0.000 2.334 214 Y HA 0.574 5.124 4.550 0.000 0.000 0.336 214 Y C -0.464 175.271 175.900 -0.276 0.000 0.960 214 Y CA -1.352 56.516 58.100 -0.388 0.000 1.164 214 Y CB 1.288 39.561 38.460 -0.313 0.000 1.155 214 Y HN 0.332 nan 8.280 nan 0.000 0.478 215 V N 4.037 123.531 119.914 -0.699 0.000 2.472 215 V HA 0.915 5.035 4.120 0.000 0.000 0.290 215 V C -0.199 175.488 176.094 -0.677 0.000 1.037 215 V CA 0.057 62.060 62.300 -0.495 0.000 0.908 215 V CB 0.947 32.625 31.823 -0.241 0.000 0.985 215 V HN 0.886 nan 8.190 nan 0.000 0.454 216 T N 0.467 114.759 114.554 -0.438 0.000 2.864 216 T HA 0.570 4.920 4.350 0.000 0.000 0.289 216 T C 0.224 174.820 174.700 -0.174 0.000 1.082 216 T CA 0.023 61.911 62.100 -0.354 0.000 1.009 216 T CB 1.395 70.074 68.868 -0.315 0.000 1.234 216 T HN 1.625 nan 8.240 nan 0.000 0.526 217 N N -0.584 118.041 118.700 -0.123 0.000 2.747 217 N HA -0.135 4.605 4.740 0.000 0.000 0.249 217 N C -0.551 174.927 175.510 -0.054 0.000 1.107 217 N CA 0.563 53.572 53.050 -0.070 0.000 0.707 217 N CB -1.863 36.592 38.487 -0.054 0.000 1.054 217 N HN 0.741 nan 8.380 nan 0.000 0.555 218 L N -0.260 120.924 121.223 -0.064 0.000 2.475 218 L HA 0.422 4.762 4.340 0.000 0.000 0.253 218 L C -1.414 175.442 176.870 -0.024 0.000 1.198 218 L CA -1.549 53.268 54.840 -0.037 0.000 0.814 218 L CB 0.213 42.242 42.059 -0.049 0.000 1.134 218 L HN 0.026 nan 8.230 nan 0.000 0.478 219 P HA 0.149 nan 4.420 nan 0.000 0.282 219 P C -0.422 176.874 177.300 -0.007 0.000 1.274 219 P CA -0.298 62.799 63.100 -0.005 0.000 0.770 219 P CB 0.563 32.265 31.700 0.004 0.000 0.867 220 R N 1.310 121.806 120.500 -0.007 0.000 2.369 220 R HA -0.035 4.305 4.340 0.000 0.000 0.200 220 R C 1.168 177.467 176.300 -0.002 0.000 1.046 220 R CA 0.821 56.917 56.100 -0.006 0.000 1.057 220 R CB -0.698 29.599 30.300 -0.004 0.000 0.888 220 R HN 0.426 nan 8.270 nan 0.000 0.474 221 T N -0.617 113.937 114.554 0.000 0.000 3.040 221 T HA 0.229 4.579 4.350 0.000 0.000 0.266 221 T C 0.589 175.292 174.700 0.005 0.000 1.005 221 T CA -0.333 61.769 62.100 0.003 0.000 0.906 221 T CB 0.235 69.105 68.868 0.004 0.000 1.082 221 T HN 0.078 nan 8.240 nan 0.000 0.531 222 I N 3.591 124.164 120.570 0.004 0.000 2.634 222 I HA 0.308 4.478 4.170 0.000 0.000 0.284 222 I C 0.283 176.404 176.117 0.007 0.000 1.124 222 I CA 0.216 61.522 61.300 0.009 0.000 1.417 222 I CB 1.007 39.013 38.000 0.010 0.000 1.396 222 I HN 0.353 nan 8.210 nan 0.000 0.571 223 T N 1.711 116.273 114.554 0.013 0.000 2.916 223 T HA 0.289 4.639 4.350 0.000 0.000 0.292 223 T C 0.627 175.336 174.700 0.015 0.000 1.064 223 T CA -0.853 61.254 62.100 0.011 0.000 1.011 223 T CB 1.674 70.549 68.868 0.012 0.000 1.152 223 T HN 0.548 nan 8.240 nan 0.000 0.510 224 D N 0.966 121.371 120.400 0.008 0.000 2.172 224 D HA -0.171 4.469 4.640 0.000 0.000 0.196 224 D C 1.355 177.674 176.300 0.031 0.000 0.999 224 D CA 1.578 55.584 54.000 0.009 0.000 0.856 224 D CB 0.012 40.812 40.800 0.001 0.000 0.934 224 D HN 0.634 nan 8.370 nan 0.000 0.453 225 D N 1.267 121.685 120.400 0.030 0.000 2.108 225 D HA -0.196 4.444 4.640 0.000 0.000 0.190 225 D C 2.127 178.460 176.300 0.056 0.000 0.995 225 D CA 1.079 55.102 54.000 0.037 0.000 0.834 225 D CB -0.483 40.333 40.800 0.027 0.000 0.967 225 D HN 0.410 nan 8.370 nan 0.000 0.446 226 Q N 0.040 119.872 119.800 0.053 0.000 2.135 226 Q HA -0.142 4.198 4.340 0.000 0.000 0.204 226 Q C 2.320 178.391 176.000 0.118 0.000 0.981 226 Q CA 0.663 56.507 55.803 0.068 0.000 0.856 226 Q CB -0.166 28.604 28.738 0.053 0.000 0.902 226 Q HN 0.160 nan 8.270 nan 0.000 0.425 227 L N 1.375 122.671 121.223 0.121 0.000 1.976 227 L HA -0.200 4.140 4.340 0.000 0.000 0.209 227 L C 1.898 178.952 176.870 0.307 0.000 1.071 227 L CA 2.371 57.328 54.840 0.194 0.000 0.746 227 L CB -0.732 41.351 42.059 0.040 0.000 0.890 227 L HN 0.188 nan 8.230 nan 0.000 0.432 228 D N -1.853 118.648 120.400 0.167 0.000 2.104 228 D HA -0.229 4.411 4.640 0.000 0.000 0.194 228 D C 1.810 178.216 176.300 0.177 0.000 0.994 228 D CA 1.835 55.935 54.000 0.168 0.000 0.830 228 D CB -0.032 40.821 40.800 0.089 0.000 0.959 228 D HN 0.342 nan 8.370 nan 0.000 0.452 229 T N -0.355 114.272 114.554 0.122 0.000 2.918 229 T HA -0.099 4.251 4.350 0.000 0.000 0.271 229 T C 1.701 176.446 174.700 0.075 0.000 1.104 229 T CA 0.748 62.895 62.100 0.078 0.000 1.114 229 T CB -0.123 68.778 68.868 0.054 0.000 0.855 229 T HN 0.286 nan 8.240 nan 0.000 0.518 230 I N -1.328 119.329 120.570 0.145 0.000 3.172 230 I HA 0.130 4.300 4.170 0.000 0.000 0.278 230 I C 1.385 177.480 176.117 -0.037 0.000 1.174 230 I CA 0.631 61.961 61.300 0.050 0.000 1.445 230 I CB 0.106 38.137 38.000 0.052 0.000 1.175 230 I HN 0.174 nan 8.210 nan 0.000 0.447 231 F N 0.715 120.787 119.950 0.203 0.000 2.374 231 F HA 0.212 4.739 4.527 -0.000 0.000 0.291 231 F C 2.506 178.525 175.800 0.364 0.000 1.084 231 F CA 0.686 58.904 58.000 0.364 0.000 1.413 231 F CB -1.075 38.051 39.000 0.212 0.000 1.099 231 F HN -0.072 nan 8.300 nan 0.000 0.534 232 G N 0.104 109.103 108.800 0.332 0.000 2.527 232 G HA2 -0.307 3.653 3.960 0.000 0.000 0.219 232 G HA3 -0.307 3.653 3.960 0.000 0.000 0.219 232 G C 1.683 176.611 174.900 0.047 0.000 1.117 232 G CA 0.882 46.107 45.100 0.208 0.000 0.759 232 G HN 0.310 nan 8.290 nan 0.000 0.556 233 K N -0.610 119.728 120.400 -0.103 0.000 2.209 233 K HA -0.092 4.228 4.320 0.000 0.000 0.204 233 K C 1.300 177.471 176.600 -0.715 0.000 1.048 233 K CA 1.016 57.028 56.287 -0.460 0.000 0.940 233 K CB -0.168 31.909 32.500 -0.706 0.000 0.729 233 K HN 0.472 nan 8.250 nan 0.000 0.451 234 Y N -0.901 119.395 120.300 -0.007 0.000 2.467 234 Y HA 0.351 4.901 4.550 0.000 0.000 0.250 234 Y C 0.741 176.509 175.900 -0.219 0.000 1.155 234 Y CA 0.102 58.120 58.100 -0.136 0.000 1.249 234 Y CB 1.543 39.868 38.460 -0.224 0.000 1.146 234 Y HN 0.160 nan 8.280 nan 0.000 0.524 235 G N -0.673 108.150 108.800 0.038 0.000 2.361 235 G HA2 0.086 4.046 3.960 0.000 0.000 0.305 235 G HA3 0.086 4.046 3.960 0.000 0.000 0.305 235 G C -1.214 173.838 174.900 0.254 0.000 1.367 235 G CA -0.779 44.350 45.100 0.048 0.000 0.951 235 G HN -0.012 nan 8.290 nan 0.000 0.615 236 S N -0.735 115.086 115.700 0.202 0.000 2.575 236 S HA 0.259 4.729 4.470 0.000 0.000 0.295 236 S C 0.765 175.558 174.600 0.321 0.000 1.267 236 S CA -0.108 58.213 58.200 0.202 0.000 1.074 236 S CB -0.488 62.790 63.200 0.131 0.000 0.829 236 S HN 0.713 nan 8.310 nan 0.000 0.497 237 I N 6.931 127.626 120.570 0.208 0.000 2.316 237 I HA 0.136 4.306 4.170 0.000 0.000 0.286 237 I C 1.246 177.379 176.117 0.026 0.000 1.107 237 I CA -0.547 60.807 61.300 0.091 0.000 1.219 237 I CB 0.820 38.850 38.000 0.050 0.000 1.455 237 I HN 0.668 nan 8.210 nan 0.000 0.498 238 V N 3.411 123.343 119.914 0.030 0.000 3.330 238 V HA -0.074 4.046 4.120 0.000 0.000 0.273 238 V C 0.521 176.606 176.094 -0.015 0.000 1.179 238 V CA 1.036 63.345 62.300 0.014 0.000 1.174 238 V CB -1.283 30.555 31.823 0.025 0.000 0.794 238 V HN 0.996 nan 8.190 nan 0.000 0.527 239 Q N -0.657 119.114 119.800 -0.049 0.000 3.163 239 Q HA 0.326 4.666 4.340 0.000 0.000 0.182 239 Q C -1.699 174.247 176.000 -0.089 0.000 0.996 239 Q CA -0.856 54.917 55.803 -0.050 0.000 1.181 239 Q CB 0.214 28.933 28.738 -0.032 0.000 1.908 239 Q HN 0.525 nan 8.270 nan 0.000 0.577 240 K N 1.693 122.045 120.400 -0.080 0.000 2.259 240 K HA 0.625 4.945 4.320 0.000 0.000 0.249 240 K C -0.927 175.646 176.600 -0.046 0.000 0.942 240 K CA -0.814 55.406 56.287 -0.111 0.000 0.816 240 K CB 1.778 34.193 32.500 -0.141 0.000 1.155 240 K HN 0.638 nan 8.250 nan 0.000 0.428 241 N N 3.090 121.781 118.700 -0.016 0.000 2.607 241 N HA 0.253 4.993 4.740 0.000 0.000 0.271 241 N C -1.230 174.315 175.510 0.059 0.000 1.142 241 N CA -0.406 52.670 53.050 0.043 0.000 0.810 241 N CB 0.796 39.341 38.487 0.096 0.000 1.306 241 N HN 0.651 nan 8.380 nan 0.000 0.536 242 I N 3.702 124.282 120.570 0.018 0.000 2.322 242 I HA 0.126 4.296 4.170 0.000 0.000 0.292 242 I C -0.082 176.059 176.117 0.041 0.000 1.060 242 I CA -0.638 60.668 61.300 0.010 0.000 1.309 242 I CB 0.658 38.652 38.000 -0.009 0.000 1.415 242 I HN 0.342 nan 8.210 nan 0.000 0.492 243 L N 8.242 129.505 121.223 0.067 0.000 2.418 243 L HA 0.219 4.559 4.340 0.000 0.000 0.274 243 L C 0.635 177.531 176.870 0.044 0.000 1.135 243 L CA 0.700 55.590 54.840 0.083 0.000 0.870 243 L CB -0.358 41.781 42.059 0.134 0.000 1.154 243 L HN 0.514 nan 8.230 nan 0.000 0.462 244 R N 1.065 121.587 120.500 0.037 0.000 2.810 244 R HA 0.395 4.735 4.340 0.000 0.000 0.245 244 R C -0.583 175.732 176.300 0.025 0.000 1.168 244 R CA -1.076 55.038 56.100 0.024 0.000 1.096 244 R CB 1.027 31.337 30.300 0.017 0.000 1.259 244 R HN 0.486 nan 8.270 nan 0.000 0.518 245 D N 0.793 121.204 120.400 0.018 0.000 2.256 245 D HA 0.044 4.684 4.640 0.000 0.000 0.250 245 D C 0.331 176.639 176.300 0.014 0.000 1.093 245 D CA -0.136 53.874 54.000 0.017 0.000 0.882 245 D CB 1.208 42.016 40.800 0.013 0.000 1.185 245 D HN 0.231 nan 8.370 nan 0.000 0.437 246 K N 3.455 123.864 120.400 0.014 0.000 1.973 246 K HA -0.116 4.204 4.320 0.000 0.000 0.212 246 K C 1.838 178.443 176.600 0.008 0.000 1.047 246 K CA 0.612 56.905 56.287 0.011 0.000 0.937 246 K CB -0.856 31.650 32.500 0.010 0.000 0.721 246 K HN 0.487 nan 8.250 nan 0.000 0.440 247 L N 1.134 122.362 121.223 0.008 0.000 1.961 247 L HA -0.188 4.152 4.340 0.000 0.000 0.210 247 L C 2.058 178.931 176.870 0.005 0.000 1.072 247 L CA 1.959 56.803 54.840 0.006 0.000 0.749 247 L CB -0.556 41.507 42.059 0.006 0.000 0.889 247 L HN 0.214 nan 8.230 nan 0.000 0.432 248 T N -0.750 113.808 114.554 0.006 0.000 3.023 248 T HA 0.034 4.384 4.350 0.000 0.000 0.266 248 T C 1.307 176.010 174.700 0.006 0.000 1.093 248 T CA 0.940 63.043 62.100 0.006 0.000 1.129 248 T CB -0.196 68.676 68.868 0.006 0.000 0.899 248 T HN 0.757 nan 8.240 nan 0.000 0.491 249 G N 1.659 110.464 108.800 0.007 0.000 2.322 249 G HA2 -0.307 3.653 3.960 0.000 0.000 0.264 249 G HA3 -0.307 3.653 3.960 0.000 0.000 0.264 249 G C 0.397 175.302 174.900 0.007 0.000 0.992 249 G CA 0.116 45.220 45.100 0.007 0.000 0.624 249 G HN 0.376 nan 8.290 nan 0.000 0.543 250 R N 1.299 121.803 120.500 0.006 0.000 2.643 250 R HA 0.398 4.738 4.340 0.000 0.000 0.270 250 R C -1.892 174.412 176.300 0.006 0.000 1.061 250 R CA -1.790 54.313 56.100 0.005 0.000 1.107 250 R CB -0.147 30.155 30.300 0.004 0.000 0.999 250 R HN 0.251 nan 8.270 nan 0.000 0.460 251 P HA 0.265 nan 4.420 nan 0.000 0.302 251 P C -0.393 176.909 177.300 0.002 0.000 1.301 251 P CA -0.328 62.775 63.100 0.005 0.000 0.745 251 P CB 0.649 32.349 31.700 -0.000 0.000 1.331 252 R N -1.928 118.571 120.500 -0.001 0.000 3.018 252 R HA 0.575 4.915 4.340 0.000 0.000 0.243 252 R C 1.295 177.579 176.300 -0.027 0.000 1.315 252 R CA -0.767 55.329 56.100 -0.006 0.000 1.039 252 R CB 0.004 30.308 30.300 0.006 0.000 1.315 252 R HN 0.426 nan 8.270 nan 0.000 0.492 253 G N 0.148 108.926 108.800 -0.038 0.000 2.956 253 G HA2 0.109 4.069 3.960 0.000 0.000 0.207 253 G HA3 0.109 4.069 3.960 0.000 0.000 0.207 253 G C 0.300 175.127 174.900 -0.123 0.000 1.162 253 G CA 0.302 45.364 45.100 -0.063 0.000 0.796 253 G HN 0.257 nan 8.290 nan 0.000 0.527 254 V N -3.493 116.341 119.914 -0.132 0.000 2.994 254 V HA 0.997 5.117 4.120 0.000 0.000 0.318 254 V C -0.136 175.833 176.094 -0.207 0.000 1.085 254 V CA -0.685 61.461 62.300 -0.257 0.000 0.998 254 V CB 1.491 33.187 31.823 -0.211 0.000 1.063 254 V HN 0.736 nan 8.190 nan 0.000 0.447 255 A N 1.428 124.033 122.820 -0.358 0.000 2.490 255 A HA 0.812 5.132 4.320 0.000 0.000 0.292 255 A C -1.824 175.511 177.584 -0.415 0.000 1.047 255 A CA -0.560 51.350 52.037 -0.213 0.000 0.632 255 A CB 0.913 19.812 19.000 -0.169 0.000 1.323 255 A HN 0.947 nan 8.150 nan 0.000 0.448 256 F N -0.370 119.539 119.950 -0.068 0.000 2.520 256 F HA 0.666 5.193 4.527 -0.000 0.000 0.322 256 F C 0.006 175.686 175.800 -0.200 0.000 1.103 256 F CA -0.549 57.420 58.000 -0.052 0.000 0.926 256 F CB 2.421 41.432 39.000 0.019 0.000 1.154 256 F HN 0.511 nan 8.300 nan 0.000 0.453 257 V N 3.352 123.203 119.914 -0.105 0.000 2.532 257 V HA 0.807 4.927 4.120 0.000 0.000 0.294 257 V C -0.900 175.055 176.094 -0.232 0.000 1.036 257 V CA -0.299 61.814 62.300 -0.313 0.000 0.876 257 V CB 1.251 32.620 31.823 -0.758 0.000 1.012 257 V HN 0.878 nan 8.190 nan 0.000 0.432 258 R N 4.990 125.390 120.500 -0.167 0.000 2.346 258 R HA 0.764 5.104 4.340 0.000 0.000 0.311 258 R C -1.083 175.132 176.300 -0.141 0.000 0.983 258 R CA -0.289 55.761 56.100 -0.083 0.000 0.880 258 R CB 0.930 31.228 30.300 -0.003 0.000 1.100 258 R HN 0.814 nan 8.270 nan 0.000 0.453 259 Y N 0.341 120.684 120.300 0.072 0.000 2.616 259 Y HA 0.301 4.851 4.550 -0.000 0.000 0.389 259 Y C 1.739 177.668 175.900 0.049 0.000 1.342 259 Y CA 0.508 58.653 58.100 0.076 0.000 1.625 259 Y CB 0.975 39.494 38.460 0.098 0.000 1.685 259 Y HN 0.790 nan 8.280 nan 0.000 0.650 260 N N -1.000 117.862 118.700 0.271 0.000 2.606 260 N HA 0.108 4.848 4.740 0.000 0.000 0.208 260 N C -0.593 174.975 175.510 0.096 0.000 1.046 260 N CA 0.635 53.764 53.050 0.132 0.000 0.891 260 N CB 0.137 38.686 38.487 0.104 0.000 1.344 260 N HN 0.444 nan 8.380 nan 0.000 0.437 261 K N 0.042 120.496 120.400 0.090 0.000 2.206 261 K HA 0.656 4.976 4.320 0.000 0.000 0.264 261 K C 0.755 177.389 176.600 0.056 0.000 0.967 261 K CA 0.024 56.341 56.287 0.049 0.000 0.844 261 K CB 0.404 32.915 32.500 0.018 0.000 1.099 261 K HN 0.410 nan 8.250 nan 0.000 0.441 262 R N 0.893 121.425 120.500 0.053 0.000 2.303 262 R HA -0.022 4.318 4.340 0.000 0.000 0.225 262 R C 2.302 178.617 176.300 0.024 0.000 1.114 262 R CA 2.411 58.546 56.100 0.058 0.000 1.007 262 R CB -1.551 28.777 30.300 0.046 0.000 0.861 262 R HN 1.072 nan 8.270 nan 0.000 0.471 263 E N 1.388 121.588 120.200 -0.000 0.000 2.072 263 E HA -0.185 4.165 4.350 0.000 0.000 0.190 263 E C 1.963 178.519 176.600 -0.072 0.000 0.982 263 E CA 1.291 57.676 56.400 -0.025 0.000 0.803 263 E CB -0.365 29.324 29.700 -0.018 0.000 0.755 263 E HN 0.894 nan 8.360 nan 0.000 0.453 264 E N 0.409 120.527 120.200 -0.136 0.000 2.028 264 E HA 0.054 4.404 4.350 0.000 0.000 0.191 264 E C 2.537 178.897 176.600 -0.400 0.000 0.988 264 E CA 0.936 57.151 56.400 -0.308 0.000 0.799 264 E CB -0.290 29.085 29.700 -0.542 0.000 0.755 264 E HN 0.487 nan 8.360 nan 0.000 0.447 265 A N 1.519 124.177 122.820 -0.270 0.000 1.915 265 A HA -0.318 4.002 4.320 0.000 0.000 0.220 265 A C 2.242 179.833 177.584 0.010 0.000 1.198 265 A CA 1.812 53.906 52.037 0.094 0.000 0.647 265 A CB -0.576 18.576 19.000 0.253 0.000 0.825 265 A HN 0.123 nan 8.150 nan 0.000 0.456 266 Q N -0.826 118.960 119.800 -0.023 0.000 2.119 266 Q HA -0.153 4.187 4.340 0.000 0.000 0.201 266 Q C 2.008 177.963 176.000 -0.074 0.000 0.972 266 Q CA 1.726 57.512 55.803 -0.029 0.000 0.847 266 Q CB -0.382 28.347 28.738 -0.015 0.000 0.903 266 Q HN 0.876 nan 8.270 nan 0.000 0.433 267 E N -0.522 119.618 120.200 -0.100 0.000 2.150 267 E HA -0.122 4.228 4.350 0.000 0.000 0.193 267 E C 1.653 178.082 176.600 -0.285 0.000 0.985 267 E CA 0.758 57.099 56.400 -0.099 0.000 0.814 267 E CB 0.152 29.853 29.700 0.002 0.000 0.752 267 E HN 0.281 nan 8.360 nan 0.000 0.466 268 A N 1.354 123.934 122.820 -0.400 0.000 1.855 268 A HA -0.150 4.170 4.320 0.000 0.000 0.215 268 A C 2.146 179.508 177.584 -0.371 0.000 1.191 268 A CA 1.245 52.880 52.037 -0.669 0.000 0.613 268 A CB -0.674 18.211 19.000 -0.192 0.000 0.829 268 A HN 0.286 nan 8.150 nan 0.000 0.442 269 I N 0.275 120.756 120.570 -0.149 0.000 2.264 269 I HA -0.286 3.884 4.170 0.000 0.000 0.248 269 I C 3.161 179.219 176.117 -0.099 0.000 1.111 269 I CA 1.424 62.676 61.300 -0.081 0.000 1.382 269 I CB -0.395 37.595 38.000 -0.016 0.000 1.060 269 I HN 0.473 nan 8.210 nan 0.000 0.418 270 S N 0.834 116.468 115.700 -0.110 0.000 2.357 270 S HA -0.015 4.455 4.470 0.000 0.000 0.221 270 S C 2.273 176.813 174.600 -0.101 0.000 1.031 270 S CA 1.350 59.501 58.200 -0.081 0.000 0.982 270 S CB -0.509 62.656 63.200 -0.060 0.000 0.853 270 S HN 0.389 nan 8.310 nan 0.000 0.458 271 A N 1.230 123.951 122.820 -0.165 0.000 1.828 271 A HA 0.083 4.403 4.320 0.000 0.000 0.215 271 A C 2.112 179.603 177.584 -0.156 0.000 1.203 271 A CA 1.550 53.492 52.037 -0.159 0.000 0.614 271 A CB -0.853 17.991 19.000 -0.259 0.000 0.844 271 A HN 0.512 nan 8.150 nan 0.000 0.445 272 L N 0.292 121.363 121.223 -0.253 0.000 2.465 272 L HA -0.039 4.301 4.340 0.000 0.000 0.224 272 L C 0.154 176.961 176.870 -0.105 0.000 1.145 272 L CA -0.172 54.554 54.840 -0.191 0.000 0.834 272 L CB -0.709 41.172 42.059 -0.297 0.000 0.944 272 L HN 0.304 nan 8.230 nan 0.000 0.451 273 N N 2.743 121.393 118.700 -0.083 0.000 2.434 273 N HA -0.021 4.719 4.740 0.000 0.000 0.268 273 N C -0.473 175.012 175.510 -0.041 0.000 1.256 273 N CA 0.451 53.471 53.050 -0.051 0.000 0.914 273 N CB 0.108 38.572 38.487 -0.039 0.000 1.088 273 N HN 0.311 nan 8.380 nan 0.000 0.478 274 N N -0.318 118.361 118.700 -0.034 0.000 2.623 274 N HA -0.162 4.578 4.740 0.000 0.000 0.271 274 N C -0.007 175.487 175.510 -0.027 0.000 1.206 274 N CA -0.438 52.596 53.050 -0.027 0.000 0.666 274 N CB -1.047 37.427 38.487 -0.022 0.000 0.887 274 N HN 0.196 nan 8.380 nan 0.000 0.554 284 L N -0.197 121.011 121.223 -0.026 0.000 4.684 284 L HA 0.220 4.560 4.340 0.000 0.000 0.218 284 L C -1.567 175.280 176.870 -0.038 0.000 1.048 284 L CA -0.086 54.734 54.840 -0.032 0.000 0.929 284 L CB 1.018 43.064 42.059 -0.023 0.000 1.404 284 L HN 0.744 nan 8.230 nan 0.000 0.319 285 S N 1.443 117.112 115.700 -0.053 0.000 2.619 285 S HA 0.813 5.283 4.470 0.000 0.000 0.280 285 S C -0.641 173.922 174.600 -0.062 0.000 1.150 285 S CA -0.534 57.636 58.200 -0.050 0.000 0.978 285 S CB 2.599 65.771 63.200 -0.048 0.000 1.041 285 S HN 0.621 nan 8.310 nan 0.000 0.485 286 V N -0.517 119.381 119.914 -0.027 0.000 2.823 286 V HA 1.104 5.224 4.120 0.000 0.000 0.312 286 V C -0.173 175.937 176.094 0.027 0.000 1.072 286 V CA -0.522 61.779 62.300 0.001 0.000 0.937 286 V CB 0.936 32.787 31.823 0.046 0.000 1.013 286 V HN 1.277 nan 8.190 nan 0.000 0.430 287 R N 2.524 123.060 120.500 0.060 0.000 2.855 287 R HA 0.746 5.086 4.340 0.000 0.000 0.274 287 R C -1.695 174.677 176.300 0.120 0.000 0.997 287 R CA -0.213 55.936 56.100 0.081 0.000 0.856 287 R CB 0.018 30.366 30.300 0.079 0.000 1.378 287 R HN 0.910 nan 8.270 nan 0.000 0.462 288 L N 1.079 122.370 121.223 0.113 0.000 2.448 288 L HA 0.836 5.176 4.340 0.000 0.000 0.258 288 L C 1.794 178.750 176.870 0.142 0.000 1.104 288 L CA -0.169 54.749 54.840 0.129 0.000 0.800 288 L CB 0.751 42.867 42.059 0.095 0.000 1.241 288 L HN 1.280 nan 8.230 nan 0.000 0.472 289 A N 0.000 122.910 122.820 0.149 0.000 2.254 289 A HA 0.000 4.320 4.320 0.000 0.000 0.244 289 A CA 0.000 52.111 52.037 0.123 0.000 0.836 289 A CB 0.000 19.045 19.000 0.076 0.000 0.831 289 A HN 0.000 nan 8.150 nan 0.000 0.486