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 5cha_1_C DATA FIRST_RESID 149 DATA SEQUENCE ANTPDRLQQA SLPLLSNTNc KKYWGTKIKD AMIcAGASGV SScMGDSGGP DATA SEQUENCE LVCKKNGAWT LVGIVSWGSS TcSTSTPGVY ARVTALVNWV QQTLAAN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 149 A C 0.000 177.586 177.584 0.004 0.000 1.274 149 A CA 0.000 52.039 52.037 0.003 0.000 0.836 149 A CB 0.000 19.002 19.000 0.003 0.000 0.831 150 N N 0.798 119.501 118.700 0.004 0.000 2.235 150 N HA 0.143 4.884 4.740 0.001 0.000 0.209 150 N C 0.097 175.610 175.510 0.004 0.000 1.122 150 N CA 0.947 54.000 53.050 0.005 0.000 0.845 150 N CB 0.812 39.303 38.487 0.007 0.000 1.004 150 N HN 0.890 nan 8.380 nan 0.000 0.499 151 T N -0.376 114.180 114.554 0.003 0.000 2.837 151 T HA 0.500 4.850 4.350 0.001 0.000 0.285 151 T C -2.454 172.246 174.700 0.001 0.000 0.984 151 T CA -1.474 60.628 62.100 0.003 0.000 1.049 151 T CB 2.041 70.910 68.868 0.002 0.000 0.947 151 T HN -0.066 nan 8.240 nan 0.000 0.472 152 P HA 0.398 nan 4.420 nan 0.000 0.285 152 P C -0.369 176.929 177.300 -0.003 0.000 1.259 152 P CA -0.389 62.710 63.100 -0.002 0.000 0.794 152 P CB 1.227 32.925 31.700 -0.003 0.000 0.940 153 D N 1.634 122.032 120.400 -0.003 0.000 2.289 153 D HA 0.023 4.664 4.640 0.001 0.000 0.207 153 D C 0.633 176.930 176.300 -0.006 0.000 0.966 153 D CA 0.863 54.861 54.000 -0.004 0.000 0.868 153 D CB 0.422 41.220 40.800 -0.003 0.000 0.943 153 D HN 0.390 nan 8.370 nan 0.000 0.514 154 R N 0.570 121.066 120.500 -0.007 0.000 2.532 154 R HA 0.377 4.718 4.340 0.001 0.000 0.295 154 R C -0.448 175.844 176.300 -0.013 0.000 0.968 154 R CA -1.064 55.030 56.100 -0.010 0.000 0.916 154 R CB 1.916 32.211 30.300 -0.010 0.000 1.124 154 R HN -0.059 nan 8.270 nan 0.000 0.463 155 L N 2.989 124.202 121.223 -0.017 0.000 2.513 155 L HA -0.029 4.312 4.340 0.001 0.000 0.272 155 L C -0.349 176.505 176.870 -0.026 0.000 1.187 155 L CA 0.905 55.731 54.840 -0.023 0.000 0.895 155 L CB 0.425 42.466 42.059 -0.030 0.000 1.147 155 L HN 0.409 nan 8.230 nan 0.000 0.483 156 Q N 5.240 125.025 119.800 -0.025 0.000 2.235 156 Q HA 0.435 4.776 4.340 0.001 0.000 0.256 156 Q C -0.928 175.051 176.000 -0.035 0.000 0.951 156 Q CA -0.487 55.301 55.803 -0.024 0.000 0.890 156 Q CB 1.972 30.702 28.738 -0.014 0.000 1.279 156 Q HN 0.758 nan 8.270 nan 0.000 0.444 157 Q N -0.630 119.148 119.800 -0.038 0.000 2.544 157 Q HA 0.914 5.255 4.340 0.001 0.000 0.291 157 Q C -1.668 174.311 176.000 -0.034 0.000 1.068 157 Q CA -1.251 54.520 55.803 -0.053 0.000 0.785 157 Q CB 2.319 31.009 28.738 -0.080 0.000 1.481 157 Q HN 0.548 nan 8.270 nan 0.000 0.430 158 A N 0.768 123.566 122.820 -0.038 0.000 2.582 158 A HA 0.591 4.912 4.320 0.001 0.000 0.297 158 A C -1.294 176.279 177.584 -0.018 0.000 1.059 158 A CA -0.654 51.372 52.037 -0.018 0.000 0.705 158 A CB 1.971 20.969 19.000 -0.003 0.000 1.279 158 A HN 0.564 nan 8.150 nan 0.000 0.404 159 S N 0.670 116.368 115.700 -0.002 0.000 2.554 159 S HA 0.801 5.272 4.470 0.001 0.000 0.278 159 S C -0.304 174.301 174.600 0.009 0.000 1.242 159 S CA -0.316 57.891 58.200 0.011 0.000 1.051 159 S CB 0.638 63.855 63.200 0.029 0.000 0.986 159 S HN 1.388 nan 8.310 nan 0.000 0.502 160 L N 0.767 121.993 121.223 0.004 0.000 2.556 160 L HA 0.783 5.123 4.340 0.001 0.000 0.257 160 L C -3.035 173.830 176.870 -0.009 0.000 0.955 160 L CA -1.882 52.958 54.840 -0.000 0.000 0.850 160 L CB 1.857 43.916 42.059 0.001 0.000 1.398 160 L HN 0.366 nan 8.230 nan 0.000 0.412 161 P HA 0.449 nan 4.420 nan 0.000 0.286 161 P C -0.863 176.430 177.300 -0.012 0.000 1.261 161 P CA -0.515 62.583 63.100 -0.003 0.000 0.821 161 P CB 1.891 33.596 31.700 0.009 0.000 1.013 162 L N 1.982 123.194 121.223 -0.018 0.000 2.436 162 L HA 0.292 4.633 4.340 0.001 0.000 0.265 162 L C 0.380 177.255 176.870 0.008 0.000 1.168 162 L CA -0.608 54.219 54.840 -0.021 0.000 0.815 162 L CB 0.178 42.222 42.059 -0.026 0.000 1.109 162 L HN 0.280 nan 8.230 nan 0.000 0.462 163 L N 0.514 121.750 121.223 0.021 0.000 2.323 163 L HA 0.432 4.772 4.340 0.001 0.000 0.265 163 L C 0.010 176.909 176.870 0.047 0.000 1.012 163 L CA -0.124 54.743 54.840 0.046 0.000 0.820 163 L CB 2.118 44.219 42.059 0.070 0.000 1.334 163 L HN 0.518 nan 8.230 nan 0.000 0.427 164 S N -0.312 115.422 115.700 0.057 0.000 2.601 164 S HA 0.239 4.710 4.470 0.001 0.000 0.271 164 S C 0.975 175.619 174.600 0.073 0.000 1.305 164 S CA -0.641 57.591 58.200 0.054 0.000 1.022 164 S CB 0.569 63.800 63.200 0.052 0.000 0.940 164 S HN 0.618 nan 8.310 nan 0.000 0.525 165 N N 0.811 119.550 118.700 0.065 0.000 2.272 165 N HA -0.132 4.609 4.740 0.001 0.000 0.185 165 N C 1.419 176.987 175.510 0.097 0.000 1.014 165 N CA 1.153 54.251 53.050 0.080 0.000 0.870 165 N CB -0.131 38.394 38.487 0.063 0.000 0.975 165 N HN 0.525 nan 8.380 nan 0.000 0.433 166 T N 1.246 115.846 114.554 0.077 0.000 2.652 166 T HA -0.128 4.223 4.350 0.001 0.000 0.267 166 T C 1.409 176.162 174.700 0.088 0.000 1.039 166 T CA 1.567 63.709 62.100 0.070 0.000 1.153 166 T CB -0.297 68.601 68.868 0.050 0.000 0.863 166 T HN 0.368 nan 8.240 nan 0.000 0.428 167 N N 0.181 118.942 118.700 0.103 0.000 2.142 167 N HA -0.055 4.685 4.740 0.001 0.000 0.186 167 N C 2.009 177.670 175.510 0.252 0.000 1.023 167 N CA 0.941 54.076 53.050 0.142 0.000 0.852 167 N CB -0.677 37.891 38.487 0.136 0.000 0.998 167 N HN 0.352 nan 8.380 nan 0.000 0.424 168 c N 1.509 120.260 118.600 0.251 0.000 2.435 168 c HA 0.024 4.595 4.570 0.001 0.000 0.279 168 c C 2.036 176.366 174.090 0.400 0.000 1.321 168 c CA 0.697 57.237 56.329 0.353 0.000 1.752 168 c CB -0.792 41.864 42.510 0.244 0.000 1.959 168 c HN 0.378 nan 8.230 nan 0.000 0.500 169 K N 0.369 120.926 120.400 0.261 0.000 2.211 169 K HA -0.097 4.223 4.320 0.001 0.000 0.203 169 K C 2.048 178.729 176.600 0.135 0.000 1.050 169 K CA 0.917 57.335 56.287 0.218 0.000 0.945 169 K CB -0.190 32.398 32.500 0.145 0.000 0.732 169 K HN 0.546 nan 8.250 nan 0.000 0.451 170 K N 0.185 120.624 120.400 0.066 0.000 2.113 170 K HA -0.193 4.128 4.320 0.001 0.000 0.208 170 K C 1.862 178.330 176.600 -0.221 0.000 1.047 170 K CA 1.822 58.027 56.287 -0.137 0.000 0.928 170 K CB -0.134 32.200 32.500 -0.277 0.000 0.716 170 K HN 0.250 nan 8.250 nan 0.000 0.446 171 Y N -2.003 118.254 120.300 -0.072 0.000 2.239 171 Y HA -0.059 4.491 4.550 0.000 0.000 0.293 171 Y C 1.897 177.632 175.900 -0.275 0.000 1.126 171 Y CA 0.397 58.341 58.100 -0.261 0.000 1.128 171 Y CB -0.380 37.802 38.460 -0.463 0.000 1.066 171 Y HN 0.072 nan 8.280 nan 0.000 0.516 172 W N 0.684 122.151 121.300 0.277 0.000 3.139 172 W HA 0.347 5.007 4.660 0.000 0.000 0.260 172 W C 1.575 178.197 176.519 0.172 0.000 1.312 172 W CA 0.631 58.117 57.345 0.234 0.000 1.606 172 W CB -0.293 29.335 29.460 0.279 0.000 1.118 172 W HN 0.279 nan 8.180 nan 0.000 0.675 173 G N 1.415 110.394 108.800 0.298 0.000 2.574 173 G HA2 -0.488 3.472 3.960 0.001 0.000 0.282 173 G HA3 -0.488 3.472 3.960 0.001 0.000 0.282 173 G C 1.044 176.073 174.900 0.215 0.000 1.257 173 G CA 1.683 46.901 45.100 0.197 0.000 0.956 173 G HN 0.302 nan 8.290 nan 0.000 0.560 174 T N -1.048 113.600 114.554 0.157 0.000 2.996 174 T HA -0.030 4.321 4.350 0.001 0.000 0.271 174 T C 1.871 176.653 174.700 0.136 0.000 1.126 174 T CA 1.988 64.161 62.100 0.122 0.000 1.103 174 T CB -0.210 68.706 68.868 0.080 0.000 0.870 174 T HN 0.680 nan 8.240 nan 0.000 0.528 175 K N 0.417 120.934 120.400 0.196 0.000 2.439 175 K HA 0.110 4.430 4.320 0.001 0.000 0.197 175 K C 0.336 177.089 176.600 0.254 0.000 1.041 175 K CA 0.345 56.742 56.287 0.184 0.000 0.970 175 K CB -0.012 32.606 32.500 0.196 0.000 0.773 175 K HN 0.428 nan 8.250 nan 0.000 0.479 176 I N 2.605 123.322 120.570 0.244 0.000 2.312 176 I HA 0.116 4.287 4.170 0.001 0.000 0.291 176 I C 0.150 176.340 176.117 0.123 0.000 1.031 176 I CA -0.090 61.323 61.300 0.188 0.000 1.293 176 I CB 0.691 38.797 38.000 0.176 0.000 1.403 176 I HN -0.072 nan 8.210 nan 0.000 0.484 177 K N 3.790 124.252 120.400 0.103 0.000 2.139 177 K HA 0.227 4.547 4.320 0.001 0.000 0.243 177 K C 0.508 177.138 176.600 0.051 0.000 0.983 177 K CA -0.645 55.683 56.287 0.068 0.000 0.890 177 K CB 1.241 33.777 32.500 0.061 0.000 1.090 177 K HN 0.302 nan 8.250 nan 0.000 0.445 178 D N 0.735 121.158 120.400 0.039 0.000 2.182 178 D HA -0.132 4.508 4.640 0.001 0.000 0.201 178 D C 0.743 177.059 176.300 0.026 0.000 0.986 178 D CA 1.210 55.229 54.000 0.031 0.000 0.847 178 D CB 0.100 40.915 40.800 0.026 0.000 0.942 178 D HN 0.564 nan 8.370 nan 0.000 0.467 179 A N -0.556 122.278 122.820 0.024 0.000 2.476 179 A HA 0.315 4.636 4.320 0.001 0.000 0.263 179 A C 0.220 177.815 177.584 0.017 0.000 1.342 179 A CA -0.077 51.971 52.037 0.018 0.000 0.926 179 A CB -0.336 18.668 19.000 0.006 0.000 1.019 179 A HN 0.102 nan 8.150 nan 0.000 0.515 180 M N 0.254 119.863 119.600 0.015 0.000 2.591 180 M HA 0.579 5.060 4.480 0.001 0.000 0.306 180 M C -0.785 175.513 176.300 -0.004 0.000 1.190 180 M CA -0.482 54.810 55.300 -0.012 0.000 0.889 180 M CB 2.593 35.172 32.600 -0.035 0.000 1.728 180 M HN 0.267 nan 8.290 nan 0.000 0.458 181 I N 1.117 121.685 120.570 -0.002 0.000 2.512 181 I HA 0.494 4.665 4.170 0.001 0.000 0.287 181 I C -1.618 174.549 176.117 0.083 0.000 1.069 181 I CA -0.417 60.901 61.300 0.030 0.000 1.056 181 I CB 1.247 39.267 38.000 0.033 0.000 1.229 181 I HN 0.735 nan 8.210 nan 0.000 0.429 182 c N 6.239 124.876 118.600 0.062 0.000 2.364 182 c HA 0.960 5.531 4.570 0.001 0.000 0.356 182 c C 0.610 174.768 174.090 0.113 0.000 1.201 182 c CA -0.116 56.275 56.329 0.104 0.000 2.227 182 c CB 0.717 43.262 42.510 0.058 0.000 2.387 182 c HN 0.901 nan 8.230 nan 0.000 0.546 183 A N 1.553 124.484 122.820 0.187 0.000 2.572 183 A HA 0.930 5.251 4.320 0.001 0.000 0.295 183 A C 0.025 177.670 177.584 0.102 0.000 1.072 183 A CA 0.437 52.523 52.037 0.080 0.000 0.691 183 A CB 0.975 19.906 19.000 -0.114 0.000 1.291 183 A HN 2.436 nan 8.150 nan 0.000 0.404 184 G N 0.206 109.028 108.800 0.036 0.000 2.601 184 G HA2 0.448 4.409 3.960 0.001 0.000 0.224 184 G HA3 0.448 4.409 3.960 0.001 0.000 0.224 184 G C 0.907 175.797 174.900 -0.017 0.000 1.171 184 G CA 1.742 46.855 45.100 0.020 0.000 1.009 184 G HN 2.652 nan 8.290 nan 0.000 0.589 185 A N -1.948 120.847 122.820 -0.041 0.000 2.861 185 A HA 0.044 4.365 4.320 0.001 0.000 0.261 185 A C 1.787 179.361 177.584 -0.017 0.000 1.351 185 A CA 2.861 54.852 52.037 -0.077 0.000 0.904 185 A CB -2.206 16.685 19.000 -0.181 0.000 1.076 185 A HN 2.629 nan 8.150 nan 0.000 0.729 186 S N -2.190 113.509 115.700 -0.001 0.000 2.578 186 S HA 0.500 4.971 4.470 0.001 0.000 0.231 186 S C 1.651 176.258 174.600 0.013 0.000 0.994 186 S CA 0.988 59.194 58.200 0.011 0.000 0.956 186 S CB 0.457 63.664 63.200 0.013 0.000 0.870 186 S HN 2.447 nan 8.310 nan 0.000 0.494 187 G N 0.399 109.205 108.800 0.010 0.000 2.143 187 G HA2 -0.091 3.870 3.960 0.001 0.000 0.175 187 G HA3 -0.091 3.870 3.960 0.001 0.000 0.175 187 G C -0.103 174.805 174.900 0.013 0.000 1.004 187 G CA -0.059 45.048 45.100 0.012 0.000 0.671 187 G HN 1.605 nan 8.290 nan 0.000 0.512 188 V N -3.175 116.748 119.914 0.015 0.000 3.188 188 V HA 0.988 5.109 4.120 0.001 0.000 0.305 188 V C -0.412 175.698 176.094 0.026 0.000 1.232 188 V CA -0.136 62.175 62.300 0.019 0.000 1.043 188 V CB 1.771 33.605 31.823 0.019 0.000 1.068 188 V HN 1.877 nan 8.190 nan 0.000 0.439 189 S N 0.942 116.661 115.700 0.031 0.000 2.556 189 S HA 0.618 5.088 4.470 0.001 0.000 0.280 189 S C -0.581 174.042 174.600 0.038 0.000 1.141 189 S CA -0.099 58.124 58.200 0.038 0.000 0.883 189 S CB 1.836 65.054 63.200 0.030 0.000 1.103 189 S HN 1.451 nan 8.310 nan 0.000 0.453 190 S N 1.984 117.709 115.700 0.041 0.000 2.593 190 S HA 0.647 5.118 4.470 0.001 0.000 0.269 190 S C -0.099 174.506 174.600 0.008 0.000 1.334 190 S CA -0.332 57.885 58.200 0.028 0.000 1.015 190 S CB 0.873 64.080 63.200 0.011 0.000 0.912 190 S HN 0.889 nan 8.310 nan 0.000 0.541 191 c N 1.832 120.437 118.600 0.009 0.000 3.323 191 c HA 0.559 5.129 4.570 0.001 0.000 0.324 191 c C -0.651 173.444 174.090 0.009 0.000 1.428 191 c CA -0.998 55.339 56.329 0.012 0.000 1.368 191 c CB 0.885 43.406 42.510 0.017 0.000 1.731 191 c HN 0.915 nan 8.230 nan 0.000 0.455 192 M N 2.375 121.983 119.600 0.013 0.000 2.256 192 M HA 0.275 4.755 4.480 0.001 0.000 0.392 192 M C 1.321 177.625 176.300 0.008 0.000 1.406 192 M CA 2.450 57.757 55.300 0.010 0.000 0.861 192 M CB -0.226 32.382 32.600 0.012 0.000 1.977 192 M HN 1.149 nan 8.290 nan 0.000 0.492 193 G N 1.632 110.435 108.800 0.006 0.000 2.232 193 G HA2 -0.207 3.753 3.960 0.001 0.000 0.226 193 G HA3 -0.207 3.753 3.960 0.001 0.000 0.226 193 G C 0.627 175.531 174.900 0.006 0.000 0.996 193 G CA 0.091 45.194 45.100 0.005 0.000 0.626 193 G HN 0.677 nan 8.290 nan 0.000 0.509 194 D N 1.087 121.491 120.400 0.005 0.000 2.347 194 D HA 0.187 4.828 4.640 0.001 0.000 0.213 194 D C 1.357 177.663 176.300 0.009 0.000 0.985 194 D CA 0.677 54.683 54.000 0.010 0.000 0.879 194 D CB 0.112 40.921 40.800 0.015 0.000 0.919 194 D HN 0.346 nan 8.370 nan 0.000 0.526 195 S N -0.496 115.205 115.700 0.001 0.000 2.573 195 S HA 0.232 4.702 4.470 0.001 0.000 0.297 195 S C 1.580 176.188 174.600 0.013 0.000 1.280 195 S CA 0.910 59.111 58.200 0.000 0.000 1.061 195 S CB 0.753 63.954 63.200 0.002 0.000 0.812 195 S HN 0.493 nan 8.310 nan 0.000 0.500 196 G N 2.383 111.194 108.800 0.019 0.000 2.234 196 G HA2 -0.223 3.738 3.960 0.001 0.000 0.260 196 G HA3 -0.223 3.738 3.960 0.001 0.000 0.260 196 G C 0.495 175.418 174.900 0.039 0.000 0.987 196 G CA 0.172 45.290 45.100 0.030 0.000 0.625 196 G HN 1.131 nan 8.290 nan 0.000 0.532 197 G N 0.712 109.536 108.800 0.040 0.000 2.653 197 G HA2 0.599 4.560 3.960 0.001 0.000 0.265 197 G HA3 0.599 4.560 3.960 0.001 0.000 0.265 197 G C -1.838 173.094 174.900 0.054 0.000 1.237 197 G CA -0.130 44.992 45.100 0.036 0.000 0.946 197 G HN 0.401 nan 8.290 nan 0.000 0.522 198 P HA 0.379 nan 4.420 nan 0.000 0.282 198 P C -1.185 176.112 177.300 -0.004 0.000 1.259 198 P CA -0.617 62.495 63.100 0.019 0.000 0.826 198 P CB 1.994 33.689 31.700 -0.009 0.000 1.064 199 L N 3.292 124.486 121.223 -0.047 0.000 2.377 199 L HA 0.420 4.761 4.340 0.001 0.000 0.270 199 L C -0.768 176.062 176.870 -0.068 0.000 0.991 199 L CA -0.831 53.912 54.840 -0.163 0.000 0.851 199 L CB 1.069 42.848 42.059 -0.467 0.000 1.218 199 L HN 0.229 nan 8.230 nan 0.000 0.420 200 V N 1.545 121.454 119.914 -0.009 0.000 2.769 200 V HA 0.882 5.002 4.120 0.001 0.000 0.312 200 V C -0.450 175.809 176.094 0.275 0.000 1.058 200 V CA -0.589 61.797 62.300 0.144 0.000 0.952 200 V CB 1.501 33.430 31.823 0.177 0.000 1.019 200 V HN 0.839 nan 8.190 nan 0.000 0.445 201 C N 2.573 122.043 119.300 0.284 0.000 2.783 201 C HA 0.588 5.048 4.460 0.001 0.000 0.312 201 C C -0.202 174.762 174.990 -0.043 0.000 1.182 201 C CA -0.979 58.125 59.018 0.143 0.000 1.432 201 C CB 1.524 29.281 27.740 0.028 0.000 1.933 201 C HN 1.043 nan 8.230 nan 0.000 0.473 202 K N 2.121 122.292 120.400 -0.382 0.000 2.276 202 K HA 0.368 4.689 4.320 0.001 0.000 0.285 202 K C -0.410 175.989 176.600 -0.335 0.000 1.062 202 K CA 0.102 55.985 56.287 -0.673 0.000 0.918 202 K CB 0.507 32.368 32.500 -1.066 0.000 1.055 202 K HN 0.645 nan 8.250 nan 0.000 0.477 203 K N 3.661 123.905 120.400 -0.259 0.000 2.507 203 K HA 0.149 4.469 4.320 0.001 0.000 0.251 203 K C -0.873 175.643 176.600 -0.139 0.000 0.943 203 K CA -0.494 55.699 56.287 -0.156 0.000 0.794 203 K CB 0.902 33.345 32.500 -0.094 0.000 1.188 203 K HN 0.618 nan 8.250 nan 0.000 0.428 204 N N 2.363 120.993 118.700 -0.116 0.000 2.725 204 N HA -0.199 4.542 4.740 0.001 0.000 0.249 204 N C 0.434 175.879 175.510 -0.110 0.000 1.103 204 N CA 1.564 54.559 53.050 -0.091 0.000 0.707 204 N CB -1.422 37.026 38.487 -0.065 0.000 1.043 204 N HN 1.091 nan 8.380 nan 0.000 0.553 205 G N -2.381 106.324 108.800 -0.159 0.000 2.153 205 G HA2 -0.016 3.945 3.960 0.001 0.000 0.252 205 G HA3 -0.016 3.945 3.960 0.001 0.000 0.252 205 G C 0.132 174.905 174.900 -0.212 0.000 0.994 205 G CA 0.915 45.907 45.100 -0.180 0.000 0.698 205 G HN 1.294 nan 8.290 nan 0.000 0.521 206 A N -1.133 121.547 122.820 -0.232 0.000 2.413 206 A HA 0.738 5.059 4.320 0.001 0.000 0.307 206 A C -0.527 176.901 177.584 -0.261 0.000 1.087 206 A CA -0.829 51.103 52.037 -0.176 0.000 0.750 206 A CB 0.988 19.958 19.000 -0.049 0.000 1.296 206 A HN 0.653 nan 8.150 nan 0.000 0.423 207 W N 1.187 122.479 121.300 -0.013 0.000 2.287 207 W HA 0.505 5.166 4.660 0.001 0.000 0.313 207 W C 0.035 176.545 176.519 -0.015 0.000 1.267 207 W CA 0.456 57.791 57.345 -0.016 0.000 1.201 207 W CB 1.490 30.940 29.460 -0.016 0.000 1.196 207 W HN 0.569 nan 8.180 nan 0.000 0.536 208 T N 4.289 118.954 114.554 0.185 0.000 2.841 208 T HA 0.333 4.683 4.350 0.001 0.000 0.283 208 T C -0.969 173.795 174.700 0.107 0.000 1.000 208 T CA -0.828 61.335 62.100 0.104 0.000 0.977 208 T CB 1.330 70.219 68.868 0.035 0.000 0.979 208 T HN 0.177 nan 8.240 nan 0.000 0.446 209 L N 4.385 125.654 121.223 0.077 0.000 2.369 209 L HA 0.303 4.643 4.340 0.001 0.000 0.279 209 L C 0.645 177.537 176.870 0.037 0.000 1.108 209 L CA 0.511 55.385 54.840 0.056 0.000 0.852 209 L CB 0.327 42.417 42.059 0.052 0.000 1.169 209 L HN 0.594 nan 8.230 nan 0.000 0.452 210 V N 4.236 124.158 119.914 0.014 0.000 3.379 210 V HA 0.453 4.574 4.120 0.001 0.000 0.249 210 V C 0.935 177.023 176.094 -0.011 0.000 1.184 210 V CA 0.709 63.006 62.300 -0.004 0.000 1.106 210 V CB 0.316 32.125 31.823 -0.023 0.000 0.826 210 V HN 0.856 nan 8.190 nan 0.000 0.465 211 G N -0.369 108.414 108.800 -0.029 0.000 2.660 211 G HA2 0.718 4.679 3.960 0.001 0.000 0.294 211 G HA3 0.718 4.679 3.960 0.001 0.000 0.294 211 G C -1.610 173.337 174.900 0.079 0.000 1.369 211 G CA -0.556 44.553 45.100 0.016 0.000 0.912 211 G HN 0.058 nan 8.290 nan 0.000 0.479 212 I N 0.966 121.628 120.570 0.153 0.000 2.418 212 I HA 0.247 4.418 4.170 0.001 0.000 0.287 212 I C 0.113 176.340 176.117 0.183 0.000 1.008 212 I CA -1.054 60.332 61.300 0.142 0.000 1.104 212 I CB 2.221 40.271 38.000 0.083 0.000 1.264 212 I HN 0.163 nan 8.210 nan 0.000 0.438 213 V N 4.893 124.915 119.914 0.180 0.000 2.539 213 V HA -0.056 4.065 4.120 0.001 0.000 0.300 213 V C 0.885 176.915 176.094 -0.107 0.000 1.019 213 V CA 0.713 62.998 62.300 -0.024 0.000 1.160 213 V CB 0.605 32.445 31.823 0.028 0.000 0.901 213 V HN 0.991 nan 8.190 nan 0.000 0.481 214 S N 4.649 120.181 115.700 -0.279 0.000 3.066 214 S HA 0.354 4.825 4.470 0.001 0.000 0.235 214 S C 0.041 174.615 174.600 -0.043 0.000 0.995 214 S CA 0.065 58.178 58.200 -0.144 0.000 0.835 214 S CB 0.518 63.602 63.200 -0.194 0.000 0.814 214 S HN 0.904 nan 8.310 nan 0.000 0.594 215 W N -0.473 120.631 121.300 -0.327 0.000 2.874 215 W HA 0.629 5.290 4.660 0.002 0.000 0.403 215 W C -0.197 176.104 176.519 -0.363 0.000 1.144 215 W CA -0.444 56.721 57.345 -0.300 0.000 1.175 215 W CB 0.222 29.506 29.460 -0.294 0.000 1.483 215 W HN 0.531 nan 8.180 nan 0.000 0.591 216 G N 0.173 109.012 108.800 0.066 0.000 2.335 216 G HA2 0.320 4.281 3.960 0.001 0.000 0.291 216 G HA3 0.320 4.281 3.960 0.001 0.000 0.291 216 G C -1.157 173.951 174.900 0.346 0.000 1.261 216 G CA -0.230 44.885 45.100 0.025 0.000 0.871 216 G HN 0.867 nan 8.290 nan 0.000 0.491 217 S N -0.075 115.869 115.700 0.407 0.000 2.626 217 S HA 0.242 4.713 4.470 0.001 0.000 0.303 217 S C 1.824 176.561 174.600 0.229 0.000 1.256 217 S CA 0.848 59.264 58.200 0.360 0.000 1.069 217 S CB 0.349 63.671 63.200 0.204 0.000 0.807 217 S HN 1.740 nan 8.310 nan 0.000 0.500 218 S N 3.468 119.306 115.700 0.230 0.000 2.547 218 S HA -0.031 4.440 4.470 0.001 0.000 0.235 218 S C 1.148 175.802 174.600 0.090 0.000 0.980 218 S CA 0.970 59.253 58.200 0.138 0.000 0.941 218 S CB -0.180 63.088 63.200 0.114 0.000 0.763 218 S HN 0.741 nan 8.310 nan 0.000 0.532 219 T N 0.004 114.611 114.554 0.088 0.000 3.058 219 T HA 0.225 4.576 4.350 0.001 0.000 0.278 219 T C 0.267 175.000 174.700 0.055 0.000 0.974 219 T CA 0.073 62.208 62.100 0.059 0.000 0.893 219 T CB -0.299 68.599 68.868 0.051 0.000 1.138 219 T HN 0.486 nan 8.240 nan 0.000 0.529 220 c N 2.685 121.329 118.600 0.073 0.000 4.432 220 c HA -0.145 4.426 4.570 0.001 0.000 0.294 220 c C 1.100 175.218 174.090 0.046 0.000 1.398 220 c CA 0.177 56.541 56.329 0.058 0.000 1.988 220 c CB -3.066 39.468 42.510 0.040 0.000 1.251 220 c HN 0.705 nan 8.230 nan 0.000 0.791 221 S N 0.915 116.645 115.700 0.049 0.000 2.558 221 S HA 0.290 4.761 4.470 0.001 0.000 0.288 221 S C 1.464 176.076 174.600 0.020 0.000 1.318 221 S CA 0.832 59.049 58.200 0.029 0.000 1.056 221 S CB 0.858 64.071 63.200 0.022 0.000 0.853 221 S HN 0.983 nan 8.310 nan 0.000 0.505 222 T N 1.644 116.206 114.554 0.014 0.000 3.129 222 T HA 0.118 4.469 4.350 0.001 0.000 0.251 222 T C 1.404 176.103 174.700 -0.002 0.000 1.117 222 T CA 0.584 62.690 62.100 0.009 0.000 1.034 222 T CB -0.050 68.826 68.868 0.012 0.000 0.968 222 T HN 0.401 nan 8.240 nan 0.000 0.526 223 S N 0.753 116.450 115.700 -0.006 0.000 2.548 223 S HA 0.215 4.686 4.470 0.001 0.000 0.215 223 S C 0.425 174.985 174.600 -0.067 0.000 0.976 223 S CA -0.147 58.049 58.200 -0.007 0.000 0.908 223 S CB 0.187 63.395 63.200 0.013 0.000 0.781 223 S HN 0.581 nan 8.310 nan 0.000 0.519 224 T N 3.837 118.317 114.554 -0.124 0.000 2.841 224 T HA 0.469 4.820 4.350 0.001 0.000 0.283 224 T C -2.910 171.682 174.700 -0.180 0.000 1.000 224 T CA -1.499 60.442 62.100 -0.264 0.000 0.977 224 T CB 2.006 70.798 68.868 -0.127 0.000 0.979 224 T HN -0.059 nan 8.240 nan 0.000 0.446 225 P HA 0.366 nan 4.420 nan 0.000 0.282 225 P C 0.035 177.407 177.300 0.119 0.000 1.249 225 P CA -0.339 62.735 63.100 -0.043 0.000 0.806 225 P CB 0.591 32.235 31.700 -0.094 0.000 0.984 226 G N 1.254 110.051 108.800 -0.005 0.000 2.444 226 G HA2 0.458 4.419 3.960 0.001 0.000 0.268 226 G HA3 0.458 4.419 3.960 0.001 0.000 0.268 226 G C -0.793 173.801 174.900 -0.511 0.000 1.203 226 G CA -0.385 44.555 45.100 -0.267 0.000 0.835 226 G HN 0.354 nan 8.290 nan 0.000 0.543 227 V N 1.803 121.127 119.914 -0.984 0.000 2.459 227 V HA 0.484 4.604 4.120 0.001 0.000 0.295 227 V C -1.005 174.457 176.094 -1.052 0.000 1.029 227 V CA -0.627 61.034 62.300 -1.065 0.000 0.874 227 V CB 0.913 31.551 31.823 -1.976 0.000 0.985 227 V HN 0.641 nan 8.190 nan 0.000 0.438 228 Y N 1.592 121.671 120.300 -0.369 0.000 2.536 228 Y HA 0.747 5.297 4.550 0.001 0.000 0.347 228 Y C 0.475 176.281 175.900 -0.156 0.000 1.000 228 Y CA -0.989 56.983 58.100 -0.213 0.000 1.051 228 Y CB 1.755 40.133 38.460 -0.137 0.000 1.259 228 Y HN 0.706 nan 8.280 nan 0.000 0.468 229 A N 2.335 125.182 122.820 0.045 0.000 2.450 229 A HA 0.356 4.676 4.320 0.001 0.000 0.255 229 A C 0.171 177.786 177.584 0.052 0.000 1.096 229 A CA -0.552 51.503 52.037 0.030 0.000 0.778 229 A CB 0.043 19.061 19.000 0.030 0.000 1.031 229 A HN 0.814 nan 8.150 nan 0.000 0.494 230 R N 3.314 123.835 120.500 0.034 0.000 2.248 230 R HA 0.264 4.605 4.340 0.001 0.000 0.337 230 R C 0.530 176.854 176.300 0.040 0.000 1.085 230 R CA -0.307 55.813 56.100 0.034 0.000 0.934 230 R CB 0.218 30.533 30.300 0.025 0.000 1.034 230 R HN 0.585 nan 8.270 nan 0.000 0.465 231 V N 3.300 123.240 119.914 0.044 0.000 2.407 231 V HA -0.250 3.870 4.120 0.001 0.000 0.248 231 V C 2.193 178.320 176.094 0.054 0.000 1.055 231 V CA 2.131 64.465 62.300 0.056 0.000 1.049 231 V CB -0.397 31.459 31.823 0.055 0.000 0.662 231 V HN 0.822 nan 8.190 nan 0.000 0.455 232 T N -0.020 114.557 114.554 0.039 0.000 2.778 232 T HA -0.191 4.159 4.350 0.001 0.000 0.269 232 T C 1.774 176.500 174.700 0.043 0.000 1.050 232 T CA 1.665 63.787 62.100 0.037 0.000 1.137 232 T CB -0.252 68.631 68.868 0.025 0.000 0.860 232 T HN 0.588 nan 8.240 nan 0.000 0.468 233 A N -0.201 122.644 122.820 0.043 0.000 2.169 233 A HA 0.253 4.573 4.320 0.001 0.000 0.212 233 A C 1.557 179.175 177.584 0.058 0.000 1.153 233 A CA 0.649 52.711 52.037 0.043 0.000 0.756 233 A CB -0.009 19.009 19.000 0.030 0.000 0.813 233 A HN 0.400 nan 8.150 nan 0.000 0.471 234 L N -1.835 119.435 121.223 0.078 0.000 2.731 234 L HA 0.207 4.548 4.340 0.001 0.000 0.240 234 L C 1.984 178.977 176.870 0.204 0.000 1.120 234 L CA 0.525 55.440 54.840 0.126 0.000 0.913 234 L CB -0.174 41.948 42.059 0.104 0.000 1.213 234 L HN 0.171 nan 8.230 nan 0.000 0.515 235 V N 0.438 120.434 119.914 0.136 0.000 2.358 235 V HA -0.236 3.885 4.120 0.001 0.000 0.246 235 V C 2.228 178.387 176.094 0.109 0.000 1.047 235 V CA 1.511 63.882 62.300 0.118 0.000 1.035 235 V CB -0.099 31.767 31.823 0.072 0.000 0.658 235 V HN 0.488 nan 8.190 nan 0.000 0.452 236 N N -0.666 118.098 118.700 0.107 0.000 2.094 236 N HA -0.268 4.473 4.740 0.001 0.000 0.191 236 N C 1.378 176.955 175.510 0.113 0.000 1.023 236 N CA 2.120 55.222 53.050 0.088 0.000 0.857 236 N CB -0.593 37.945 38.487 0.084 0.000 1.013 236 N HN 0.804 nan 8.380 nan 0.000 0.426 237 W N 1.723 123.028 121.300 0.009 0.000 2.381 237 W HA -0.110 4.550 4.660 0.001 0.000 0.301 237 W C 1.954 178.478 176.519 0.008 0.000 1.205 237 W CA 0.990 58.340 57.345 0.008 0.000 1.285 237 W CB -0.422 29.043 29.460 0.009 0.000 1.133 237 W HN -0.218 nan 8.180 nan 0.000 0.521 238 V N 1.406 121.325 119.914 0.007 0.000 2.220 238 V HA -0.403 3.717 4.120 0.001 0.000 0.246 238 V C 2.648 178.574 176.094 -0.281 0.000 1.049 238 V CA 2.405 64.559 62.300 -0.243 0.000 1.003 238 V CB -1.337 30.489 31.823 0.005 0.000 0.634 238 V HN 0.208 nan 8.190 nan 0.000 0.444 239 Q N -0.168 119.556 119.800 -0.126 0.000 2.112 239 Q HA -0.281 4.060 4.340 0.001 0.000 0.206 239 Q C 2.235 178.153 176.000 -0.136 0.000 0.987 239 Q CA 1.972 57.713 55.803 -0.102 0.000 0.858 239 Q CB -0.525 28.186 28.738 -0.045 0.000 0.905 239 Q HN 0.730 nan 8.270 nan 0.000 0.420 240 Q N -0.453 119.252 119.800 -0.159 0.000 2.119 240 Q HA -0.083 4.257 4.340 0.001 0.000 0.201 240 Q C 2.085 177.955 176.000 -0.217 0.000 0.972 240 Q CA 1.623 57.337 55.803 -0.149 0.000 0.847 240 Q CB -0.040 28.635 28.738 -0.105 0.000 0.903 240 Q HN 0.434 nan 8.270 nan 0.000 0.433 241 T N 1.686 115.999 114.554 -0.402 0.000 2.708 241 T HA -0.123 4.228 4.350 0.001 0.000 0.266 241 T C 1.934 176.476 174.700 -0.263 0.000 1.037 241 T CA 0.829 62.672 62.100 -0.429 0.000 1.146 241 T CB -0.269 68.102 68.868 -0.828 0.000 0.865 241 T HN 0.162 nan 8.240 nan 0.000 0.435 242 L N 0.789 121.868 121.223 -0.240 0.000 2.012 242 L HA -0.149 4.192 4.340 0.001 0.000 0.210 242 L C 3.097 179.904 176.870 -0.106 0.000 1.073 242 L CA 1.358 56.109 54.840 -0.148 0.000 0.748 242 L CB -0.717 41.268 42.059 -0.123 0.000 0.891 242 L HN 0.288 nan 8.230 nan 0.000 0.431 243 A N -0.305 122.453 122.820 -0.103 0.000 1.940 243 A HA -0.167 4.154 4.320 0.001 0.000 0.219 243 A C 2.270 179.816 177.584 -0.063 0.000 1.176 243 A CA 1.890 53.884 52.037 -0.071 0.000 0.631 243 A CB -0.541 18.421 19.000 -0.064 0.000 0.814 243 A HN 0.448 nan 8.150 nan 0.000 0.446 244 A N -1.574 121.201 122.820 -0.076 0.000 2.267 244 A HA 0.256 4.577 4.320 0.001 0.000 0.213 244 A C 0.817 178.370 177.584 -0.052 0.000 1.192 244 A CA -0.100 51.903 52.037 -0.058 0.000 0.851 244 A CB -0.025 18.941 19.000 -0.058 0.000 0.881 244 A HN 0.485 nan 8.150 nan 0.000 0.494 245 N N 0.000 118.663 118.700 -0.062 0.000 1.763 245 N HA 0.000 4.741 4.740 0.001 0.000 0.220 245 N CA 0.000 53.019 53.050 -0.052 0.000 0.885 245 N CB 0.000 38.446 38.487 -0.068 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667