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 2pmu_1_A DATA FIRST_RESID 149 DATA SEQUENCE VRLTFADIEL DEETHEVWKA GQPVSLSPTE FTLLRYFVIN AGTVLSKPKI DATA SEQUENCE LDHVWRYDFG GDVNVVESYV SYLRRKIDTG EKRLLHTLRG VGYVLREP 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 149 V HA 0.000 nan 4.120 nan 0.000 0.244 149 V C 0.000 176.148 176.094 0.089 0.000 1.182 149 V CA 0.000 62.344 62.300 0.073 0.000 1.235 149 V CB 0.000 31.869 31.823 0.077 0.000 1.184 150 R N 1.203 121.747 120.500 0.072 0.000 2.254 150 R HA 0.787 5.128 4.340 0.002 0.000 0.318 150 R C -0.936 175.408 176.300 0.073 0.000 1.031 150 R CA -0.157 55.990 56.100 0.078 0.000 0.905 150 R CB 1.648 31.972 30.300 0.040 0.000 1.050 150 R HN 0.432 nan 8.270 nan 0.000 0.456 151 L N 2.991 124.271 121.223 0.095 0.000 2.349 151 L HA 0.492 4.833 4.340 0.002 0.000 0.278 151 L C -0.463 176.467 176.870 0.100 0.000 0.996 151 L CA -0.437 54.454 54.840 0.085 0.000 0.825 151 L CB 2.158 44.262 42.059 0.075 0.000 1.243 151 L HN 0.767 nan 8.230 nan 0.000 0.412 152 T N 0.340 114.952 114.554 0.096 0.000 2.906 152 T HA 0.650 5.001 4.350 0.002 0.000 0.295 152 T C -1.089 173.711 174.700 0.167 0.000 1.061 152 T CA -0.653 61.511 62.100 0.107 0.000 1.000 152 T CB 2.303 71.200 68.868 0.048 0.000 1.103 152 T HN 0.292 nan 8.240 nan 0.000 0.486 153 F N 2.184 122.146 119.950 0.021 0.000 2.585 153 F HA 0.654 5.182 4.527 0.001 0.000 0.319 153 F C 0.475 176.284 175.800 0.015 0.000 1.165 153 F CA 0.559 58.567 58.000 0.013 0.000 0.949 153 F CB 1.000 40.007 39.000 0.011 0.000 1.218 153 F HN 1.359 nan 8.300 nan 0.000 0.453 154 A N 4.369 126.745 122.820 -0.741 0.000 5.295 154 A HA -0.334 3.987 4.320 0.002 0.000 0.313 154 A C 0.742 178.221 177.584 -0.174 0.000 1.912 154 A CA 1.750 53.496 52.037 -0.485 0.000 0.714 154 A CB -1.872 16.845 19.000 -0.471 0.000 1.319 154 A HN 1.161 nan 8.150 nan 0.000 0.375 155 D N 0.092 120.451 120.400 -0.068 0.000 2.525 155 D HA 0.473 5.114 4.640 0.002 0.000 0.229 155 D C 0.082 176.422 176.300 0.066 0.000 1.202 155 D CA 0.098 54.098 54.000 -0.001 0.000 0.828 155 D CB -0.655 40.148 40.800 0.004 0.000 1.008 155 D HN 0.631 nan 8.370 nan 0.000 0.493 156 I N 0.732 121.361 120.570 0.098 0.000 2.353 156 I HA 0.273 4.444 4.170 0.002 0.000 0.293 156 I C 0.114 176.329 176.117 0.163 0.000 0.992 156 I CA -0.501 60.889 61.300 0.149 0.000 1.268 156 I CB 1.204 39.305 38.000 0.169 0.000 1.387 156 I HN -0.175 nan 8.210 nan 0.000 0.478 157 E N 6.459 126.800 120.200 0.234 0.000 2.234 157 E HA 0.614 4.966 4.350 0.002 0.000 0.266 157 E C -1.516 175.318 176.600 0.389 0.000 0.877 157 E CA -0.801 55.761 56.400 0.270 0.000 0.758 157 E CB 2.686 32.526 29.700 0.234 0.000 1.170 157 E HN 0.264 nan 8.360 nan 0.000 0.415 158 L N 1.963 123.366 121.223 0.301 0.000 2.362 158 L HA 0.350 4.691 4.340 0.002 0.000 0.271 158 L C -0.570 176.512 176.870 0.354 0.000 1.002 158 L CA -0.613 54.421 54.840 0.322 0.000 0.818 158 L CB 1.668 43.813 42.059 0.142 0.000 1.298 158 L HN 0.458 nan 8.230 nan 0.000 0.420 159 D N 1.780 122.427 120.400 0.411 0.000 2.373 159 D HA 0.156 4.798 4.640 0.002 0.000 0.227 159 D C 0.558 177.001 176.300 0.238 0.000 1.091 159 D CA -0.142 54.047 54.000 0.315 0.000 0.840 159 D CB 1.337 42.350 40.800 0.354 0.000 1.060 159 D HN 0.621 nan 8.370 nan 0.000 0.502 160 E N 2.133 122.445 120.200 0.187 0.000 2.338 160 E HA -0.162 4.189 4.350 0.002 0.000 0.197 160 E C 1.045 177.716 176.600 0.118 0.000 1.007 160 E CA 0.654 57.137 56.400 0.138 0.000 0.849 160 E CB 0.550 30.320 29.700 0.116 0.000 0.774 160 E HN 0.607 nan 8.360 nan 0.000 0.506 161 E N -0.155 120.132 120.200 0.145 0.000 2.057 161 E HA -0.092 4.259 4.350 0.002 0.000 0.190 161 E C 2.012 178.718 176.600 0.177 0.000 0.969 161 E CA 1.492 57.978 56.400 0.143 0.000 0.812 161 E CB 0.291 30.052 29.700 0.100 0.000 0.777 161 E HN 0.222 nan 8.360 nan 0.000 0.455 162 T N -3.178 111.469 114.554 0.155 0.000 3.037 162 T HA 0.033 4.384 4.350 0.002 0.000 0.251 162 T C 0.355 175.092 174.700 0.062 0.000 1.079 162 T CA 0.492 62.640 62.100 0.081 0.000 1.067 162 T CB -0.175 68.741 68.868 0.079 0.000 0.948 162 T HN 0.361 nan 8.240 nan 0.000 0.496 163 H N 0.892 119.811 119.070 -0.251 0.000 2.992 163 H HA -0.108 4.449 4.556 0.001 0.000 0.266 163 H C -0.447 174.714 175.328 -0.278 0.000 1.200 163 H CA 0.504 56.169 56.048 -0.638 0.000 1.135 163 H CB -1.845 27.281 29.762 -1.060 0.000 1.282 163 H HN 0.622 nan 8.280 nan 0.000 0.351 164 E N 0.928 121.106 120.200 -0.037 0.000 2.383 164 E HA 0.406 4.757 4.350 0.002 0.000 0.264 164 E C -0.032 176.407 176.600 -0.268 0.000 1.050 164 E CA -0.113 56.128 56.400 -0.264 0.000 0.896 164 E CB 1.660 31.135 29.700 -0.375 0.000 0.982 164 E HN 0.019 nan 8.360 nan 0.000 0.424 165 V N 3.225 122.824 119.914 -0.526 0.000 2.841 165 V HA 0.414 4.535 4.120 0.002 0.000 0.310 165 V C -0.939 174.891 176.094 -0.440 0.000 1.090 165 V CA -0.956 61.225 62.300 -0.199 0.000 0.930 165 V CB 1.691 33.528 31.823 0.023 0.000 1.014 165 V HN 0.637 nan 8.190 nan 0.000 0.425 166 W N 2.379 123.726 121.300 0.078 0.000 2.936 166 W HA 0.694 5.355 4.660 0.001 0.000 0.338 166 W C -0.668 175.879 176.519 0.046 0.000 1.121 166 W CA -1.008 56.370 57.345 0.055 0.000 1.209 166 W CB 2.610 32.096 29.460 0.044 0.000 1.420 166 W HN 0.466 nan 8.180 nan 0.000 0.516 167 K N 0.942 121.491 120.400 0.248 0.000 2.507 167 K HA 0.541 4.863 4.320 0.002 0.000 0.251 167 K C -0.028 176.652 176.600 0.134 0.000 0.943 167 K CA 0.132 56.513 56.287 0.156 0.000 0.794 167 K CB 1.403 33.962 32.500 0.098 0.000 1.188 167 K HN 0.638 nan 8.250 nan 0.000 0.428 168 A N 3.295 126.176 122.820 0.101 0.000 2.832 168 A HA 0.011 4.332 4.320 0.002 0.000 0.280 168 A C 1.276 178.909 177.584 0.081 0.000 1.464 168 A CA 1.761 53.839 52.037 0.068 0.000 0.804 168 A CB -2.390 16.642 19.000 0.053 0.000 1.020 168 A HN 2.212 nan 8.150 nan 0.000 0.563 169 G N -3.030 105.837 108.800 0.111 0.000 2.179 169 G HA2 -0.199 3.762 3.960 0.002 0.000 0.260 169 G HA3 -0.199 3.762 3.960 0.002 0.000 0.260 169 G C -0.108 174.924 174.900 0.219 0.000 0.977 169 G CA 0.867 46.025 45.100 0.097 0.000 0.641 169 G HN 1.422 nan 8.290 nan 0.000 0.533 170 Q N 0.606 120.564 119.800 0.263 0.000 2.309 170 Q HA 0.482 4.823 4.340 0.002 0.000 0.264 170 Q C -2.574 173.577 176.000 0.251 0.000 1.008 170 Q CA -2.048 53.902 55.803 0.245 0.000 0.853 170 Q CB 2.437 31.250 28.738 0.126 0.000 1.314 170 Q HN 0.250 nan 8.270 nan 0.000 0.448 171 P HA 0.122 nan 4.420 nan 0.000 0.268 171 P C -0.597 176.624 177.300 -0.132 0.000 1.205 171 P CA -0.098 62.876 63.100 -0.211 0.000 0.771 171 P CB 0.721 32.316 31.700 -0.176 0.000 0.858 172 V N 2.663 122.461 119.914 -0.194 0.000 2.588 172 V HA 0.224 4.345 4.120 0.002 0.000 0.304 172 V C 0.122 176.156 176.094 -0.099 0.000 1.042 172 V CA -0.453 61.794 62.300 -0.088 0.000 0.877 172 V CB 2.020 33.826 31.823 -0.028 0.000 0.996 172 V HN 0.445 nan 8.190 nan 0.000 0.425 173 S N 6.117 121.783 115.700 -0.058 0.000 2.465 173 S HA 0.672 5.143 4.470 0.002 0.000 0.279 173 S C -0.388 174.216 174.600 0.008 0.000 1.201 173 S CA -0.365 57.812 58.200 -0.038 0.000 1.053 173 S CB 0.290 63.469 63.200 -0.035 0.000 0.953 173 S HN 0.467 nan 8.310 nan 0.000 0.488 174 L N 2.461 123.710 121.223 0.044 0.000 2.341 174 L HA 0.548 4.889 4.340 0.002 0.000 0.267 174 L C 0.665 177.599 176.870 0.107 0.000 1.009 174 L CA -0.848 54.053 54.840 0.102 0.000 0.819 174 L CB 2.037 44.201 42.059 0.175 0.000 1.323 174 L HN 0.669 nan 8.230 nan 0.000 0.425 175 S N 0.734 116.514 115.700 0.133 0.000 2.624 175 S HA 0.298 4.770 4.470 0.002 0.000 0.263 175 S C -2.028 172.662 174.600 0.150 0.000 1.287 175 S CA -0.960 57.316 58.200 0.127 0.000 0.990 175 S CB 1.072 64.376 63.200 0.172 0.000 0.950 175 S HN 0.413 nan 8.310 nan 0.000 0.561 176 P HA -0.051 nan 4.420 nan 0.000 0.215 176 P C 1.418 178.767 177.300 0.082 0.000 1.153 176 P CA 1.463 64.619 63.100 0.092 0.000 0.853 176 P CB -0.291 31.420 31.700 0.019 0.000 0.788 177 T N -0.640 113.923 114.554 0.014 0.000 2.777 177 T HA -0.131 4.220 4.350 0.002 0.000 0.266 177 T C 1.609 176.271 174.700 -0.063 0.000 1.040 177 T CA 1.232 63.220 62.100 -0.186 0.000 1.141 177 T CB -0.647 67.986 68.868 -0.392 0.000 0.868 177 T HN 0.311 nan 8.240 nan 0.000 0.444 178 E N 0.226 120.539 120.200 0.187 0.000 2.077 178 E HA -0.110 4.242 4.350 0.002 0.000 0.193 178 E C 1.826 178.517 176.600 0.153 0.000 0.989 178 E CA 0.960 57.507 56.400 0.246 0.000 0.800 178 E CB -0.259 29.612 29.700 0.286 0.000 0.746 178 E HN 0.482 nan 8.360 nan 0.000 0.452 179 F N 1.573 121.551 119.950 0.046 0.000 2.102 179 F HA -0.213 4.315 4.527 0.001 0.000 0.298 179 F C 2.355 178.146 175.800 -0.015 0.000 1.105 179 F CA 1.670 59.683 58.000 0.022 0.000 1.239 179 F CB -0.370 38.655 39.000 0.043 0.000 0.991 179 F HN -0.116 nan 8.300 nan 0.000 0.474 180 T N 1.368 115.976 114.554 0.089 0.000 2.720 180 T HA -0.216 4.135 4.350 0.002 0.000 0.268 180 T C 1.834 176.448 174.700 -0.144 0.000 1.037 180 T CA 1.561 63.625 62.100 -0.060 0.000 1.144 180 T CB -0.599 68.184 68.868 -0.141 0.000 0.864 180 T HN 0.240 nan 8.240 nan 0.000 0.444 181 L N 0.960 122.098 121.223 -0.141 0.000 2.046 181 L HA 0.059 4.400 4.340 0.002 0.000 0.208 181 L C 2.144 179.053 176.870 0.065 0.000 1.077 181 L CA 1.490 56.291 54.840 -0.065 0.000 0.747 181 L CB -0.846 41.223 42.059 0.017 0.000 0.896 181 L HN 0.182 nan 8.230 nan 0.000 0.432 182 L N -0.249 120.985 121.223 0.018 0.000 2.027 182 L HA -0.157 4.184 4.340 0.002 0.000 0.206 182 L C 2.741 179.565 176.870 -0.076 0.000 1.074 182 L CA 1.907 56.770 54.840 0.037 0.000 0.745 182 L CB -0.793 41.212 42.059 -0.091 0.000 0.898 182 L HN 0.358 nan 8.230 nan 0.000 0.433 183 R N -1.844 118.475 120.500 -0.302 0.000 2.091 183 R HA -0.280 4.061 4.340 0.002 0.000 0.238 183 R C 2.395 178.651 176.300 -0.075 0.000 1.136 183 R CA 2.052 57.988 56.100 -0.273 0.000 0.959 183 R CB -0.691 29.376 30.300 -0.388 0.000 0.856 183 R HN 0.497 nan 8.270 nan 0.000 0.437 184 Y N 0.297 120.467 120.300 -0.218 0.000 2.224 184 Y HA -0.211 4.339 4.550 0.001 0.000 0.289 184 Y C 1.649 177.380 175.900 -0.283 0.000 1.146 184 Y CA 1.476 59.394 58.100 -0.304 0.000 1.182 184 Y CB -0.464 37.740 38.460 -0.426 0.000 0.983 184 Y HN 0.016 nan 8.280 nan 0.000 0.524 185 F N -1.126 118.713 119.950 -0.185 0.000 2.113 185 F HA -0.194 4.334 4.527 0.002 0.000 0.297 185 F C 2.472 178.099 175.800 -0.287 0.000 1.103 185 F CA 1.618 59.456 58.000 -0.269 0.000 1.248 185 F CB -1.056 37.835 39.000 -0.182 0.000 0.999 185 F HN -0.168 nan 8.300 nan 0.000 0.475 186 V N 1.359 121.263 119.914 -0.017 0.000 2.295 186 V HA -0.277 3.844 4.120 0.002 0.000 0.246 186 V C 2.308 178.356 176.094 -0.077 0.000 1.049 186 V CA 2.039 64.300 62.300 -0.065 0.000 1.024 186 V CB -0.839 30.980 31.823 -0.006 0.000 0.648 186 V HN 0.453 nan 8.190 nan 0.000 0.447 187 I N -1.662 118.857 120.570 -0.085 0.000 2.756 187 I HA -0.041 4.130 4.170 0.002 0.000 0.262 187 I C 1.247 177.288 176.117 -0.127 0.000 1.225 187 I CA 1.560 62.816 61.300 -0.074 0.000 1.472 187 I CB -0.380 37.593 38.000 -0.045 0.000 1.094 187 I HN 0.223 nan 8.210 nan 0.000 0.454 188 N N 2.231 120.802 118.700 -0.215 0.000 2.389 188 N HA 0.359 5.100 4.740 0.002 0.000 0.260 188 N C 0.106 175.497 175.510 -0.198 0.000 1.191 188 N CA 0.053 52.957 53.050 -0.244 0.000 0.885 188 N CB 0.914 39.140 38.487 -0.436 0.000 1.162 188 N HN 0.379 nan 8.380 nan 0.000 0.512 189 A N -0.219 122.482 122.820 -0.200 0.000 2.546 189 A HA 0.406 4.727 4.320 0.002 0.000 0.243 189 A C 1.475 178.948 177.584 -0.186 0.000 1.063 189 A CA 1.043 52.882 52.037 -0.331 0.000 0.757 189 A CB -0.212 18.508 19.000 -0.467 0.000 0.991 189 A HN 0.519 nan 8.150 nan 0.000 0.503 190 G N 2.006 110.699 108.800 -0.179 0.000 2.225 190 G HA2 -0.215 3.747 3.960 0.002 0.000 0.254 190 G HA3 -0.215 3.747 3.960 0.002 0.000 0.254 190 G C 0.461 175.330 174.900 -0.051 0.000 0.988 190 G CA 0.610 45.670 45.100 -0.067 0.000 0.625 190 G HN 1.227 nan 8.290 nan 0.000 0.527 191 T N 1.439 115.950 114.554 -0.073 0.000 2.799 191 T HA 0.534 4.885 4.350 0.002 0.000 0.286 191 T C 0.519 175.193 174.700 -0.044 0.000 0.973 191 T CA -0.280 61.780 62.100 -0.067 0.000 1.035 191 T CB 2.260 71.064 68.868 -0.107 0.000 0.932 191 T HN 0.405 nan 8.240 nan 0.000 0.469 192 V N 5.491 125.393 119.914 -0.020 0.000 2.555 192 V HA 0.280 4.401 4.120 0.002 0.000 0.286 192 V C 0.094 176.190 176.094 0.003 0.000 1.044 192 V CA -0.286 62.023 62.300 0.015 0.000 1.026 192 V CB 0.458 32.287 31.823 0.009 0.000 0.981 192 V HN 0.671 nan 8.190 nan 0.000 0.480 193 L N 5.222 126.475 121.223 0.050 0.000 2.325 193 L HA 0.464 4.805 4.340 0.002 0.000 0.281 193 L C 0.518 177.453 176.870 0.108 0.000 1.004 193 L CA -0.286 54.568 54.840 0.024 0.000 0.823 193 L CB 2.039 44.039 42.059 -0.098 0.000 1.236 193 L HN 0.793 nan 8.230 nan 0.000 0.415 194 S N 1.955 117.704 115.700 0.082 0.000 2.600 194 S HA 0.222 4.693 4.470 0.002 0.000 0.265 194 S C 0.901 175.589 174.600 0.146 0.000 1.325 194 S CA -0.546 57.703 58.200 0.081 0.000 1.002 194 S CB 1.400 64.632 63.200 0.054 0.000 0.921 194 S HN 0.643 nan 8.310 nan 0.000 0.554 195 K N 1.122 121.601 120.400 0.133 0.000 2.057 195 K HA -0.025 4.296 4.320 0.002 0.000 0.207 195 K C -0.905 175.794 176.600 0.164 0.000 1.049 195 K CA 1.532 57.936 56.287 0.195 0.000 0.931 195 K CB -1.301 31.295 32.500 0.159 0.000 0.714 195 K HN 0.501 nan 8.250 nan 0.000 0.440 196 P HA -0.192 nan 4.420 nan 0.000 0.216 196 P C 0.951 178.336 177.300 0.143 0.000 1.150 196 P CA 1.230 64.406 63.100 0.126 0.000 0.837 196 P CB 0.108 31.866 31.700 0.097 0.000 0.786 197 K N -0.138 120.345 120.400 0.138 0.000 2.026 197 K HA -0.122 4.199 4.320 0.002 0.000 0.208 197 K C 1.998 178.711 176.600 0.189 0.000 1.048 197 K CA 1.368 57.749 56.287 0.156 0.000 0.929 197 K CB -0.584 32.004 32.500 0.148 0.000 0.713 197 K HN 0.026 nan 8.250 nan 0.000 0.439 198 I N 0.918 121.620 120.570 0.220 0.000 2.252 198 I HA -0.259 3.912 4.170 0.002 0.000 0.245 198 I C 2.272 178.515 176.117 0.210 0.000 1.102 198 I CA 0.514 61.934 61.300 0.201 0.000 1.385 198 I CB -0.202 37.934 38.000 0.228 0.000 1.064 198 I HN 0.225 nan 8.210 nan 0.000 0.414 199 L N 1.021 122.400 121.223 0.261 0.000 2.017 199 L HA -0.261 4.080 4.340 0.002 0.000 0.208 199 L C 1.987 179.021 176.870 0.273 0.000 1.073 199 L CA 2.169 57.203 54.840 0.323 0.000 0.745 199 L CB -0.636 41.533 42.059 0.184 0.000 0.894 199 L HN 0.186 nan 8.230 nan 0.000 0.432 200 D N -2.233 118.281 120.400 0.191 0.000 2.224 200 D HA -0.207 4.434 4.640 0.002 0.000 0.205 200 D C 2.075 178.401 176.300 0.043 0.000 0.965 200 D CA 1.063 55.158 54.000 0.158 0.000 0.852 200 D CB 0.077 40.978 40.800 0.169 0.000 0.947 200 D HN 0.615 nan 8.370 nan 0.000 0.494 201 H N -0.922 118.065 119.070 -0.138 0.000 2.299 201 H HA 0.004 4.561 4.556 0.001 0.000 0.302 201 H C 1.892 176.965 175.328 -0.425 0.000 1.078 201 H CA 2.042 57.868 56.048 -0.370 0.000 1.323 201 H CB -0.117 29.129 29.762 -0.859 0.000 1.381 201 H HN 0.006 nan 8.280 nan 0.000 0.498 202 V N -0.326 119.345 119.914 -0.405 0.000 2.446 202 V HA -0.101 4.020 4.120 0.002 0.000 0.244 202 V C 1.519 177.124 176.094 -0.816 0.000 1.039 202 V CA 1.223 63.076 62.300 -0.745 0.000 1.045 202 V CB -0.233 30.942 31.823 -1.079 0.000 0.681 202 V HN 0.469 nan 8.190 nan 0.000 0.459 203 W N 0.870 121.971 121.300 -0.332 0.000 3.875 203 W HA 0.456 5.116 4.660 0.001 0.000 0.644 203 W C 0.631 177.045 176.519 -0.176 0.000 2.986 203 W CA -0.261 56.863 57.345 -0.368 0.000 1.069 203 W CB -0.025 29.031 29.460 -0.673 0.000 2.633 203 W HN 0.102 nan 8.180 nan 0.000 0.508 204 R N -0.439 120.194 120.500 0.222 0.000 2.716 204 R HA 0.206 4.547 4.340 0.002 0.000 0.271 204 R C 0.494 176.911 176.300 0.194 0.000 1.028 204 R CA -0.495 55.719 56.100 0.191 0.000 0.883 204 R CB 0.597 30.986 30.300 0.149 0.000 1.250 204 R HN 0.345 nan 8.270 nan 0.000 0.465 205 Y N 0.223 120.590 120.300 0.111 0.000 2.315 205 Y HA -0.066 4.485 4.550 0.002 0.000 0.288 205 Y C 0.810 176.768 175.900 0.098 0.000 1.154 205 Y CA 1.562 59.720 58.100 0.096 0.000 1.229 205 Y CB -0.374 38.124 38.460 0.064 0.000 0.980 205 Y HN 0.731 nan 8.280 nan 0.000 0.540 206 D N -0.768 119.153 120.400 -0.798 0.000 2.358 206 D HA -0.037 4.604 4.640 0.002 0.000 0.224 206 D C -0.217 175.951 176.300 -0.220 0.000 1.123 206 D CA -0.608 53.021 54.000 -0.617 0.000 0.833 206 D CB -1.229 39.039 40.800 -0.886 0.000 0.946 206 D HN 0.416 nan 8.370 nan 0.000 0.505 207 F N 1.828 121.652 119.950 -0.210 0.000 2.652 207 F HA 0.461 4.988 4.527 0.001 0.000 0.352 207 F C 1.130 176.825 175.800 -0.175 0.000 1.259 207 F CA -0.571 57.335 58.000 -0.156 0.000 1.249 207 F CB 0.065 38.998 39.000 -0.111 0.000 1.628 207 F HN -0.022 nan 8.300 nan 0.000 0.654 208 G N 1.278 109.949 108.800 -0.215 0.000 3.137 208 G HA2 0.620 4.581 3.960 0.002 0.000 0.163 208 G HA3 0.620 4.581 3.960 0.002 0.000 0.163 208 G C 0.330 175.118 174.900 -0.186 0.000 1.602 208 G CA 0.060 45.073 45.100 -0.145 0.000 1.067 208 G HN 1.023 nan 8.290 nan 0.000 0.568 209 G N -1.258 107.457 108.800 -0.141 0.000 2.253 209 G HA2 0.006 3.967 3.960 0.002 0.000 0.190 209 G HA3 0.006 3.967 3.960 0.002 0.000 0.190 209 G C 0.035 174.891 174.900 -0.072 0.000 1.274 209 G CA 0.822 45.848 45.100 -0.124 0.000 1.275 209 G HN 0.480 nan 8.290 nan 0.000 0.518 210 D N -0.898 119.469 120.400 -0.055 0.000 3.194 210 D HA 0.330 4.971 4.640 0.002 0.000 0.290 210 D C 1.187 177.473 176.300 -0.022 0.000 1.280 210 D CA 1.274 55.254 54.000 -0.033 0.000 1.058 210 D CB 0.363 41.147 40.800 -0.027 0.000 1.241 210 D HN 0.854 nan 8.370 nan 0.000 0.421 211 V N 1.518 121.421 119.914 -0.018 0.000 2.617 211 V HA 0.391 4.512 4.120 0.002 0.000 0.298 211 V C -0.255 175.829 176.094 -0.017 0.000 1.048 211 V CA -0.830 61.463 62.300 -0.011 0.000 0.964 211 V CB 1.790 33.611 31.823 -0.003 0.000 1.004 211 V HN 0.152 nan 8.190 nan 0.000 0.466 212 N N 4.332 123.023 118.700 -0.015 0.000 2.458 212 N HA 0.062 4.803 4.740 0.002 0.000 0.270 212 N C 0.643 176.120 175.510 -0.054 0.000 1.102 212 N CA 0.224 53.258 53.050 -0.027 0.000 0.967 212 N CB 1.804 40.287 38.487 -0.007 0.000 1.078 212 N HN 0.681 nan 8.380 nan 0.000 0.471 213 V N 4.477 124.318 119.914 -0.122 0.000 2.626 213 V HA -0.173 3.949 4.120 0.002 0.000 0.252 213 V C 1.983 177.957 176.094 -0.199 0.000 1.067 213 V CA 1.425 63.603 62.300 -0.202 0.000 1.081 213 V CB -0.038 31.496 31.823 -0.483 0.000 0.686 213 V HN 0.618 nan 8.190 nan 0.000 0.468 214 V N -0.045 119.760 119.914 -0.182 0.000 2.270 214 V HA -0.241 3.880 4.120 0.002 0.000 0.245 214 V C 2.377 178.533 176.094 0.104 0.000 1.043 214 V CA 2.383 64.721 62.300 0.064 0.000 1.014 214 V CB -0.734 31.193 31.823 0.173 0.000 0.645 214 V HN 0.608 nan 8.190 nan 0.000 0.447 215 E N 0.282 120.534 120.200 0.088 0.000 2.070 215 E HA -0.218 4.133 4.350 0.002 0.000 0.197 215 E C 2.422 178.966 176.600 -0.094 0.000 1.004 215 E CA 1.812 58.252 56.400 0.068 0.000 0.805 215 E CB -0.271 29.470 29.700 0.069 0.000 0.744 215 E HN 0.500 nan 8.360 nan 0.000 0.451 216 S N -0.080 115.515 115.700 -0.175 0.000 2.353 216 S HA -0.181 4.290 4.470 0.002 0.000 0.222 216 S C 1.804 175.860 174.600 -0.907 0.000 1.035 216 S CA 1.261 59.142 58.200 -0.533 0.000 1.025 216 S CB -0.364 62.595 63.200 -0.401 0.000 0.902 216 S HN 0.299 nan 8.310 nan 0.000 0.440 217 Y N 1.083 121.156 120.300 -0.378 0.000 2.314 217 Y HA -0.034 4.517 4.550 0.002 0.000 0.293 217 Y C 2.400 178.261 175.900 -0.065 0.000 1.129 217 Y CA 0.395 58.428 58.100 -0.111 0.000 1.201 217 Y CB -0.499 38.146 38.460 0.308 0.000 0.999 217 Y HN 0.031 nan 8.280 nan 0.000 0.541 218 V N -1.196 118.727 119.914 0.016 0.000 2.332 218 V HA -0.323 3.798 4.120 0.002 0.000 0.248 218 V C 2.282 178.301 176.094 -0.125 0.000 1.055 218 V CA 2.183 64.419 62.300 -0.107 0.000 1.038 218 V CB -0.801 30.790 31.823 -0.387 0.000 0.651 218 V HN 0.330 nan 8.190 nan 0.000 0.450 219 S N -1.284 114.307 115.700 -0.182 0.000 2.356 219 S HA -0.179 4.292 4.470 0.002 0.000 0.223 219 S C 1.890 176.482 174.600 -0.014 0.000 1.032 219 S CA 1.610 59.735 58.200 -0.125 0.000 1.005 219 S CB -0.385 62.715 63.200 -0.167 0.000 0.867 219 S HN 0.609 nan 8.310 nan 0.000 0.449 220 Y N 1.164 121.437 120.300 -0.044 0.000 2.145 220 Y HA -0.043 4.510 4.550 0.004 0.000 0.286 220 Y C 2.242 178.136 175.900 -0.009 0.000 1.145 220 Y CA 0.022 58.089 58.100 -0.055 0.000 1.148 220 Y CB -1.249 37.128 38.460 -0.138 0.000 0.981 220 Y HN 0.183 nan 8.280 nan 0.000 0.507 221 L N 0.435 121.758 121.223 0.166 0.000 2.046 221 L HA -0.144 4.197 4.340 0.002 0.000 0.208 221 L C 2.338 179.226 176.870 0.029 0.000 1.077 221 L CA 1.604 56.508 54.840 0.107 0.000 0.747 221 L CB -0.554 41.572 42.059 0.112 0.000 0.896 221 L HN 0.029 nan 8.230 nan 0.000 0.432 222 R N -0.899 119.592 120.500 -0.014 0.000 2.096 222 R HA -0.109 4.233 4.340 0.002 0.000 0.235 222 R C 2.316 178.611 176.300 -0.009 0.000 1.127 222 R CA 1.503 57.576 56.100 -0.045 0.000 0.968 222 R CB -0.311 29.948 30.300 -0.069 0.000 0.861 222 R HN 0.386 nan 8.270 nan 0.000 0.440 223 R N 0.436 120.950 120.500 0.023 0.000 2.115 223 R HA -0.060 4.281 4.340 0.002 0.000 0.230 223 R C 1.996 178.312 176.300 0.026 0.000 1.111 223 R CA 0.933 57.050 56.100 0.029 0.000 0.976 223 R CB 0.007 30.338 30.300 0.052 0.000 0.870 223 R HN 0.152 nan 8.270 nan 0.000 0.445 224 K N -0.088 120.334 120.400 0.036 0.000 2.137 224 K HA -0.017 4.304 4.320 0.002 0.000 0.202 224 K C 1.698 178.312 176.600 0.024 0.000 1.052 224 K CA 0.866 57.171 56.287 0.030 0.000 0.961 224 K CB 0.158 32.685 32.500 0.044 0.000 0.741 224 K HN 0.097 nan 8.250 nan 0.000 0.452 225 I N 0.216 120.797 120.570 0.018 0.000 4.312 225 I HA 0.016 4.187 4.170 0.002 0.000 0.324 225 I C -0.373 175.745 176.117 0.003 0.000 1.298 225 I CA 0.309 61.619 61.300 0.017 0.000 1.231 225 I CB 0.843 38.851 38.000 0.014 0.000 1.152 225 I HN -0.156 nan 8.210 nan 0.000 0.421 226 D N -0.275 120.114 120.400 -0.018 0.000 2.863 226 D HA 0.234 4.875 4.640 0.002 0.000 0.323 226 D C 0.857 177.141 176.300 -0.027 0.000 1.286 226 D CA 0.306 54.283 54.000 -0.038 0.000 0.921 226 D CB 0.276 41.022 40.800 -0.091 0.000 1.024 226 D HN 0.261 nan 8.370 nan 0.000 0.505 227 T N -2.829 111.721 114.554 -0.006 0.000 3.054 227 T HA 0.333 4.684 4.350 0.002 0.000 0.255 227 T C 1.165 175.868 174.700 0.005 0.000 1.035 227 T CA -0.360 61.741 62.100 0.001 0.000 0.941 227 T CB 0.544 69.418 68.868 0.010 0.000 1.026 227 T HN 0.122 nan 8.240 nan 0.000 0.533 228 G N 0.847 109.651 108.800 0.007 0.000 2.606 228 G HA2 0.275 4.236 3.960 0.002 0.000 0.252 228 G HA3 0.275 4.236 3.960 0.002 0.000 0.252 228 G C 0.530 175.436 174.900 0.009 0.000 1.206 228 G CA -0.522 44.585 45.100 0.012 0.000 0.861 228 G HN 0.341 nan 8.290 nan 0.000 0.561 229 E N -0.272 119.935 120.200 0.012 0.000 2.160 229 E HA -0.091 4.260 4.350 0.002 0.000 0.195 229 E C 0.453 177.064 176.600 0.018 0.000 0.991 229 E CA 0.916 57.324 56.400 0.013 0.000 0.810 229 E CB 0.061 29.769 29.700 0.013 0.000 0.742 229 E HN 0.310 nan 8.360 nan 0.000 0.466 230 K N 1.414 121.828 120.400 0.023 0.000 2.293 230 K HA 0.316 4.637 4.320 0.002 0.000 0.267 230 K C -0.488 176.134 176.600 0.035 0.000 1.010 230 K CA -0.316 55.995 56.287 0.040 0.000 0.875 230 K CB 1.619 34.146 32.500 0.046 0.000 1.106 230 K HN -0.076 nan 8.250 nan 0.000 0.450 231 R N 2.483 122.996 120.500 0.021 0.000 2.441 231 R HA 0.208 4.549 4.340 0.002 0.000 0.284 231 R C 0.988 177.263 176.300 -0.041 0.000 1.070 231 R CA -0.124 55.931 56.100 -0.074 0.000 1.047 231 R CB 0.640 30.823 30.300 -0.195 0.000 1.016 231 R HN 0.535 nan 8.270 nan 0.000 0.477 232 L N 1.995 123.172 121.223 -0.076 0.000 2.575 232 L HA 0.227 4.568 4.340 0.002 0.000 0.228 232 L C 0.507 177.325 176.870 -0.086 0.000 1.075 232 L CA 0.157 55.037 54.840 0.068 0.000 0.867 232 L CB 0.303 42.458 42.059 0.159 0.000 1.097 232 L HN 0.399 nan 8.230 nan 0.000 0.485 233 L N 1.774 122.802 121.223 -0.326 0.000 2.272 233 L HA 0.343 4.685 4.340 0.002 0.000 0.284 233 L C -0.705 175.944 176.870 -0.369 0.000 1.045 233 L CA -0.208 54.413 54.840 -0.366 0.000 0.842 233 L CB 0.411 42.213 42.059 -0.428 0.000 1.224 233 L HN 0.176 nan 8.230 nan 0.000 0.430 234 H N 2.180 121.221 119.070 -0.048 0.000 2.492 234 H HA 0.317 4.875 4.556 0.003 0.000 0.345 234 H C -0.447 174.959 175.328 0.130 0.000 1.136 234 H CA -0.654 55.414 56.048 0.033 0.000 1.202 234 H CB 2.036 31.808 29.762 0.016 0.000 1.524 234 H HN 0.360 nan 8.280 nan 0.000 0.506 235 T N 3.988 118.672 114.554 0.216 0.000 2.806 235 T HA 0.308 4.659 4.350 0.002 0.000 0.290 235 T C 0.610 175.325 174.700 0.025 0.000 0.966 235 T CA -0.618 61.547 62.100 0.108 0.000 1.060 235 T CB 0.278 69.199 68.868 0.087 0.000 0.927 235 T HN 0.249 nan 8.240 nan 0.000 0.485 236 L N 4.340 125.520 121.223 -0.072 0.000 2.313 236 L HA 0.448 4.789 4.340 0.002 0.000 0.273 236 L C 0.087 176.898 176.870 -0.098 0.000 1.028 236 L CA -1.137 53.669 54.840 -0.056 0.000 0.871 236 L CB 0.592 42.630 42.059 -0.035 0.000 1.242 236 L HN 0.394 nan 8.230 nan 0.000 0.434 237 R N 1.990 122.449 120.500 -0.068 0.000 2.537 237 R HA 0.235 4.576 4.340 0.002 0.000 0.281 237 R C 1.374 177.636 176.300 -0.063 0.000 0.988 237 R CA 0.846 56.905 56.100 -0.068 0.000 1.077 237 R CB -0.291 29.988 30.300 -0.035 0.000 0.932 237 R HN 0.840 nan 8.270 nan 0.000 0.409 238 G N 0.571 109.330 108.800 -0.069 0.000 2.220 238 G HA2 -0.317 3.644 3.960 0.002 0.000 0.269 238 G HA3 -0.317 3.644 3.960 0.002 0.000 0.269 238 G C 0.549 175.418 174.900 -0.051 0.000 0.977 238 G CA 0.488 45.559 45.100 -0.050 0.000 0.634 238 G HN 0.434 nan 8.290 nan 0.000 0.539 239 V N -1.019 118.851 119.914 -0.073 0.000 3.090 239 V HA 0.674 4.795 4.120 0.002 0.000 0.237 239 V C 1.680 177.726 176.094 -0.080 0.000 1.209 239 V CA 1.828 64.093 62.300 -0.059 0.000 1.209 239 V CB 0.350 32.147 31.823 -0.043 0.000 0.971 239 V HN 1.911 nan 8.190 nan 0.000 0.477 240 G N -0.893 107.802 108.800 -0.175 0.000 2.292 240 G HA2 0.112 4.074 3.960 0.002 0.000 0.194 240 G HA3 0.112 4.074 3.960 0.002 0.000 0.194 240 G C -1.862 172.795 174.900 -0.405 0.000 1.329 240 G CA -0.434 44.514 45.100 -0.253 0.000 1.100 240 G HN 0.038 nan 8.290 nan 0.000 0.470 241 Y N -1.494 118.897 120.300 0.152 0.000 2.545 241 Y HA 0.774 5.325 4.550 0.003 0.000 0.348 241 Y C -0.099 175.922 175.900 0.202 0.000 1.002 241 Y CA -0.777 57.436 58.100 0.189 0.000 1.039 241 Y CB 2.495 41.158 38.460 0.338 0.000 1.271 241 Y HN 0.735 nan 8.280 nan 0.000 0.467 242 V N 3.480 123.565 119.914 0.285 0.000 2.808 242 V HA 0.538 4.659 4.120 0.002 0.000 0.308 242 V C -1.797 174.319 176.094 0.037 0.000 1.099 242 V CA -0.861 61.535 62.300 0.161 0.000 0.920 242 V CB 2.115 33.986 31.823 0.080 0.000 1.014 242 V HN 0.657 nan 8.190 nan 0.000 0.425 243 L N 7.909 129.090 121.223 -0.070 0.000 2.265 243 L HA 0.813 5.154 4.340 0.002 0.000 0.288 243 L C -0.040 176.670 176.870 -0.267 0.000 1.058 243 L CA 0.530 55.219 54.840 -0.252 0.000 0.809 243 L CB 0.483 42.293 42.059 -0.415 0.000 1.179 243 L HN 0.872 nan 8.230 nan 0.000 0.429 244 R N 2.592 123.095 120.500 0.005 0.000 2.712 244 R HA 0.511 4.852 4.340 0.002 0.000 0.272 244 R C -1.384 175.135 176.300 0.366 0.000 1.032 244 R CA -0.932 55.279 56.100 0.183 0.000 0.874 244 R CB 0.991 31.322 30.300 0.053 0.000 1.256 244 R HN 0.455 nan 8.270 nan 0.000 0.468 245 E N 1.605 122.012 120.200 0.344 0.000 2.301 245 E HA 0.309 4.660 4.350 0.002 0.000 0.275 245 E C -2.005 174.659 176.600 0.106 0.000 1.030 245 E CA -1.863 54.658 56.400 0.203 0.000 0.852 245 E CB 1.067 30.816 29.700 0.082 0.000 1.060 245 E HN 0.402 nan 8.360 nan 0.000 0.401 246 P HA 0.000 nan 4.420 nan 0.000 0.216 246 P CA 0.000 63.124 63.100 0.039 0.000 0.800 246 P CB 0.000 31.756 31.700 0.092 0.000 0.726