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 1afq_1_C DATA FIRST_RESID 150 DATA SEQUENCE NTPDRLQQAS LPLLSNTNcK KYWGTKIKDA MIcAGASGVS ScMGDSGGPL DATA SEQUENCE VCKKNGAWTL VGIVSWGSST cSTSTPGVYA RVTALVNWVQ QTLAAN 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 150 N HA 0.000 nan 4.740 nan 0.000 0.220 150 N C 0.000 175.511 175.510 0.001 0.000 1.280 150 N CA 0.000 53.051 53.050 0.002 0.000 0.885 150 N CB 0.000 38.488 38.487 0.002 0.000 1.341 151 T N 1.322 115.876 114.554 0.001 0.000 2.926 151 T HA 0.376 4.726 4.350 -0.000 0.000 0.307 151 T C -1.795 172.904 174.700 -0.001 0.000 1.059 151 T CA -0.691 61.409 62.100 -0.000 0.000 1.122 151 T CB 0.603 69.470 68.868 -0.001 0.000 0.972 151 T HN 0.342 nan 8.240 nan 0.000 0.545 152 P HA 0.244 nan 4.420 nan 0.000 0.272 152 P C 0.038 177.335 177.300 -0.004 0.000 1.223 152 P CA -0.372 62.727 63.100 -0.002 0.000 0.784 152 P CB 0.776 32.474 31.700 -0.003 0.000 0.923 153 D N 0.715 121.112 120.400 -0.004 0.000 2.123 153 D HA -0.023 4.617 4.640 -0.000 0.000 0.200 153 D C 0.728 177.025 176.300 -0.006 0.000 0.976 153 D CA 1.253 55.251 54.000 -0.004 0.000 0.831 153 D CB 0.139 40.937 40.800 -0.004 0.000 0.974 153 D HN 0.400 nan 8.370 nan 0.000 0.469 154 R N 0.439 120.935 120.500 -0.007 0.000 2.428 154 R HA 0.356 4.696 4.340 -0.000 0.000 0.294 154 R C -0.300 175.993 176.300 -0.013 0.000 1.000 154 R CA -1.009 55.085 56.100 -0.010 0.000 0.960 154 R CB 1.337 31.631 30.300 -0.010 0.000 1.076 154 R HN -0.045 nan 8.270 nan 0.000 0.475 155 L N 2.841 124.054 121.223 -0.017 0.000 2.559 155 L HA -0.057 4.283 4.340 -0.000 0.000 0.274 155 L C -0.386 176.469 176.870 -0.024 0.000 1.205 155 L CA 1.024 55.851 54.840 -0.022 0.000 0.907 155 L CB 0.283 42.325 42.059 -0.029 0.000 1.153 155 L HN 0.454 nan 8.230 nan 0.000 0.490 156 Q N 4.802 124.589 119.800 -0.022 0.000 2.215 156 Q HA 0.474 4.814 4.340 -0.000 0.000 0.256 156 Q C -0.906 175.075 176.000 -0.032 0.000 0.972 156 Q CA -0.522 55.268 55.803 -0.022 0.000 0.889 156 Q CB 1.930 30.660 28.738 -0.013 0.000 1.281 156 Q HN 0.781 nan 8.270 nan 0.000 0.456 157 Q N -1.036 118.744 119.800 -0.034 0.000 2.501 157 Q HA 0.895 5.235 4.340 -0.000 0.000 0.288 157 Q C -1.772 174.209 176.000 -0.032 0.000 1.051 157 Q CA -1.207 54.567 55.803 -0.048 0.000 0.788 157 Q CB 2.288 30.983 28.738 -0.072 0.000 1.469 157 Q HN 0.555 nan 8.270 nan 0.000 0.416 158 A N 0.886 123.686 122.820 -0.034 0.000 2.555 158 A HA 0.599 4.919 4.320 -0.000 0.000 0.297 158 A C -1.025 176.547 177.584 -0.019 0.000 1.060 158 A CA -0.395 51.631 52.037 -0.018 0.000 0.710 158 A CB 1.692 20.689 19.000 -0.004 0.000 1.282 158 A HN 0.910 nan 8.150 nan 0.000 0.399 159 S N 1.671 117.367 115.700 -0.006 0.000 2.541 159 S HA 0.868 5.338 4.470 -0.000 0.000 0.283 159 S C -0.133 174.466 174.600 -0.001 0.000 1.196 159 S CA -0.342 57.860 58.200 0.004 0.000 1.062 159 S CB 0.887 64.102 63.200 0.025 0.000 1.009 159 S HN 1.934 nan 8.310 nan 0.000 0.502 160 L N -1.226 119.991 121.223 -0.010 0.000 2.582 160 L HA 0.784 5.124 4.340 -0.000 0.000 0.257 160 L C -3.097 173.757 176.870 -0.027 0.000 0.974 160 L CA -1.999 52.830 54.840 -0.018 0.000 0.851 160 L CB 1.591 43.635 42.059 -0.024 0.000 1.424 160 L HN 0.480 nan 8.230 nan 0.000 0.412 161 P HA 0.466 nan 4.420 nan 0.000 0.286 161 P C -0.985 176.294 177.300 -0.035 0.000 1.261 161 P CA -0.509 62.579 63.100 -0.020 0.000 0.821 161 P CB 1.952 33.649 31.700 -0.005 0.000 1.013 162 L N 1.791 122.993 121.223 -0.035 0.000 2.418 162 L HA 0.340 4.680 4.340 -0.000 0.000 0.265 162 L C 0.414 177.280 176.870 -0.007 0.000 1.143 162 L CA -0.778 54.038 54.840 -0.040 0.000 0.809 162 L CB 0.313 42.348 42.059 -0.040 0.000 1.124 162 L HN 0.257 nan 8.230 nan 0.000 0.456 163 L N 0.736 121.963 121.223 0.008 0.000 2.286 163 L HA 0.487 4.827 4.340 -0.000 0.000 0.265 163 L C 0.201 177.096 176.870 0.041 0.000 1.012 163 L CA -0.179 54.682 54.840 0.036 0.000 0.818 163 L CB 2.005 44.099 42.059 0.059 0.000 1.337 163 L HN 0.680 nan 8.230 nan 0.000 0.438 164 S N -0.795 114.937 115.700 0.053 0.000 2.646 164 S HA 0.307 4.777 4.470 -0.000 0.000 0.276 164 S C 0.594 175.236 174.600 0.070 0.000 1.222 164 S CA -0.527 57.703 58.200 0.051 0.000 1.014 164 S CB 0.840 64.067 63.200 0.045 0.000 0.991 164 S HN 0.543 nan 8.310 nan 0.000 0.533 165 N N 1.409 120.149 118.700 0.066 0.000 2.223 165 N HA -0.047 4.693 4.740 -0.000 0.000 0.185 165 N C 1.614 177.180 175.510 0.093 0.000 1.016 165 N CA 1.676 54.776 53.050 0.083 0.000 0.863 165 N CB -0.938 37.592 38.487 0.072 0.000 0.983 165 N HN 0.774 nan 8.380 nan 0.000 0.429 166 T N 0.321 114.919 114.554 0.073 0.000 2.708 166 T HA -0.134 4.216 4.350 -0.000 0.000 0.266 166 T C 1.628 176.372 174.700 0.073 0.000 1.037 166 T CA 1.074 63.213 62.100 0.065 0.000 1.146 166 T CB -0.356 68.540 68.868 0.046 0.000 0.865 166 T HN 0.424 nan 8.240 nan 0.000 0.435 167 N N 0.077 118.825 118.700 0.080 0.000 2.244 167 N HA -0.122 4.618 4.740 -0.000 0.000 0.183 167 N C 2.184 177.794 175.510 0.166 0.000 1.016 167 N CA 0.977 54.083 53.050 0.092 0.000 0.866 167 N CB -0.268 38.275 38.487 0.094 0.000 0.980 167 N HN 0.357 nan 8.380 nan 0.000 0.430 168 c N 1.450 120.167 118.600 0.194 0.000 2.432 168 c HA 0.060 4.630 4.570 -0.000 0.000 0.280 168 c C 2.339 176.615 174.090 0.309 0.000 1.353 168 c CA 0.621 57.124 56.329 0.290 0.000 1.766 168 c CB -0.930 41.716 42.510 0.227 0.000 1.924 168 c HN 0.402 nan 8.230 nan 0.000 0.509 169 K N 0.166 120.691 120.400 0.207 0.000 2.283 169 K HA -0.109 4.211 4.320 -0.000 0.000 0.202 169 K C 1.857 178.521 176.600 0.108 0.000 1.048 169 K CA 1.059 57.455 56.287 0.182 0.000 0.948 169 K CB -0.026 32.551 32.500 0.128 0.000 0.742 169 K HN 0.314 nan 8.250 nan 0.000 0.458 170 K N -0.218 120.203 120.400 0.035 0.000 2.209 170 K HA -0.112 4.208 4.320 -0.000 0.000 0.204 170 K C 1.382 177.845 176.600 -0.228 0.000 1.048 170 K CA 1.385 57.597 56.287 -0.125 0.000 0.940 170 K CB -0.114 32.243 32.500 -0.238 0.000 0.729 170 K HN 0.236 nan 8.250 nan 0.000 0.451 171 Y N -2.741 117.496 120.300 -0.104 0.000 2.301 171 Y HA 0.019 4.569 4.550 0.000 0.000 0.295 171 Y C 1.223 176.881 175.900 -0.402 0.000 1.126 171 Y CA 0.728 58.628 58.100 -0.334 0.000 1.154 171 Y CB -0.007 38.155 38.460 -0.497 0.000 1.075 171 Y HN 0.042 nan 8.280 nan 0.000 0.534 172 W N 0.054 121.501 121.300 0.245 0.000 3.127 172 W HA 0.427 5.087 4.660 0.000 0.000 0.344 172 W C 1.399 178.025 176.519 0.178 0.000 1.151 172 W CA 0.410 57.891 57.345 0.227 0.000 1.765 172 W CB 0.054 29.680 29.460 0.276 0.000 1.085 172 W HN 0.228 nan 8.180 nan 0.000 0.596 173 G N 1.521 110.494 108.800 0.288 0.000 2.596 173 G HA2 -0.459 3.501 3.960 -0.000 0.000 0.295 173 G HA3 -0.459 3.501 3.960 -0.000 0.000 0.295 173 G C 0.978 176.000 174.900 0.203 0.000 1.240 173 G CA 1.442 46.660 45.100 0.196 0.000 0.985 173 G HN 0.295 nan 8.290 nan 0.000 0.555 174 T N -1.166 113.480 114.554 0.154 0.000 3.215 174 T HA 0.251 4.601 4.350 -0.000 0.000 0.254 174 T C 1.739 176.520 174.700 0.134 0.000 1.149 174 T CA 1.532 63.706 62.100 0.123 0.000 1.042 174 T CB 0.082 68.997 68.868 0.078 0.000 0.966 174 T HN 0.639 nan 8.240 nan 0.000 0.534 175 K N 0.472 120.992 120.400 0.200 0.000 2.288 175 K HA 0.130 4.450 4.320 -0.000 0.000 0.201 175 K C 0.298 177.054 176.600 0.259 0.000 1.048 175 K CA 0.305 56.701 56.287 0.182 0.000 0.956 175 K CB 0.036 32.673 32.500 0.227 0.000 0.746 175 K HN 0.363 nan 8.250 nan 0.000 0.461 176 I N 3.113 123.850 120.570 0.278 0.000 2.421 176 I HA 0.018 4.188 4.170 -0.000 0.000 0.291 176 I C 0.323 176.529 176.117 0.148 0.000 1.089 176 I CA 0.195 61.631 61.300 0.227 0.000 1.354 176 I CB 0.134 38.260 38.000 0.209 0.000 1.413 176 I HN -0.039 nan 8.210 nan 0.000 0.513 177 K N 4.709 125.187 120.400 0.129 0.000 2.210 177 K HA 0.283 4.603 4.320 -0.000 0.000 0.236 177 K C 0.542 177.184 176.600 0.069 0.000 1.016 177 K CA -0.784 55.553 56.287 0.083 0.000 0.913 177 K CB 1.033 33.572 32.500 0.064 0.000 1.141 177 K HN 0.260 nan 8.250 nan 0.000 0.462 178 D N 0.855 121.285 120.400 0.051 0.000 2.218 178 D HA -0.089 4.551 4.640 -0.000 0.000 0.204 178 D C 0.831 177.156 176.300 0.041 0.000 0.976 178 D CA 1.041 55.067 54.000 0.043 0.000 0.853 178 D CB 0.083 40.903 40.800 0.034 0.000 0.939 178 D HN 0.570 nan 8.370 nan 0.000 0.481 179 A N -0.298 122.546 122.820 0.039 0.000 2.476 179 A HA 0.294 4.614 4.320 -0.000 0.000 0.263 179 A C 0.436 178.049 177.584 0.048 0.000 1.342 179 A CA -0.062 51.996 52.037 0.035 0.000 0.926 179 A CB -0.374 18.636 19.000 0.016 0.000 1.019 179 A HN 0.072 nan 8.150 nan 0.000 0.515 180 M N -0.417 119.217 119.600 0.056 0.000 2.530 180 M HA 0.610 5.090 4.480 -0.000 0.000 0.307 180 M C -0.998 175.329 176.300 0.045 0.000 1.161 180 M CA -0.402 54.930 55.300 0.054 0.000 0.903 180 M CB 2.602 35.243 32.600 0.069 0.000 1.711 180 M HN 0.232 nan 8.290 nan 0.000 0.451 181 I N 0.896 121.494 120.570 0.046 0.000 2.619 181 I HA 0.520 4.690 4.170 -0.000 0.000 0.292 181 I C -1.368 174.793 176.117 0.074 0.000 1.100 181 I CA -0.434 60.895 61.300 0.048 0.000 1.043 181 I CB 1.416 39.436 38.000 0.034 0.000 1.239 181 I HN 0.775 nan 8.210 nan 0.000 0.420 182 c N 5.923 124.555 118.600 0.054 0.000 2.364 182 c HA 0.993 5.563 4.570 -0.000 0.000 0.356 182 c C 0.297 174.417 174.090 0.049 0.000 1.201 182 c CA -0.188 56.185 56.329 0.074 0.000 2.227 182 c CB 0.677 43.223 42.510 0.060 0.000 2.387 182 c HN 0.857 nan 8.230 nan 0.000 0.546 183 A N 1.256 124.128 122.820 0.087 0.000 2.604 183 A HA 0.907 5.227 4.320 -0.000 0.000 0.295 183 A C -0.171 177.442 177.584 0.050 0.000 1.067 183 A CA 0.423 52.453 52.037 -0.013 0.000 0.683 183 A CB 0.853 19.703 19.000 -0.250 0.000 1.281 183 A HN 2.482 nan 8.150 nan 0.000 0.407 184 G N -0.042 108.756 108.800 -0.003 0.000 2.408 184 G HA2 0.528 4.488 3.960 -0.000 0.000 0.204 184 G HA3 0.528 4.488 3.960 -0.000 0.000 0.204 184 G C 0.802 175.676 174.900 -0.042 0.000 1.186 184 G CA 1.460 46.559 45.100 -0.002 0.000 1.139 184 G HN 2.665 nan 8.290 nan 0.000 0.563 185 A N -1.868 120.909 122.820 -0.072 0.000 2.832 185 A HA 0.125 4.445 4.320 -0.000 0.000 0.280 185 A C 1.555 179.119 177.584 -0.034 0.000 1.464 185 A CA 2.659 54.632 52.037 -0.107 0.000 0.804 185 A CB -2.124 16.736 19.000 -0.233 0.000 1.020 185 A HN 2.618 nan 8.150 nan 0.000 0.563 186 S N -2.758 112.932 115.700 -0.016 0.000 2.701 186 S HA 0.514 4.984 4.470 -0.000 0.000 0.242 186 S C 1.705 176.307 174.600 0.003 0.000 1.025 186 S CA 1.049 59.248 58.200 -0.001 0.000 1.016 186 S CB 0.560 63.760 63.200 -0.000 0.000 0.977 186 S HN 2.458 nan 8.310 nan 0.000 0.546 187 G N 0.640 109.441 108.800 0.002 0.000 2.184 187 G HA2 -0.162 3.797 3.960 -0.000 0.000 0.206 187 G HA3 -0.162 3.797 3.960 -0.000 0.000 0.206 187 G C 0.013 174.916 174.900 0.006 0.000 0.995 187 G CA 0.033 45.136 45.100 0.005 0.000 0.651 187 G HN 1.591 nan 8.290 nan 0.000 0.511 188 V N -2.568 117.351 119.914 0.007 0.000 3.102 188 V HA 0.987 5.107 4.120 -0.000 0.000 0.312 188 V C -0.308 175.797 176.094 0.017 0.000 1.135 188 V CA -0.137 62.169 62.300 0.011 0.000 1.022 188 V CB 1.943 33.773 31.823 0.011 0.000 1.056 188 V HN 1.551 nan 8.190 nan 0.000 0.436 189 S N 0.873 116.587 115.700 0.024 0.000 2.548 189 S HA 0.578 5.048 4.470 -0.000 0.000 0.278 189 S C -0.501 174.119 174.600 0.033 0.000 1.150 189 S CA -0.267 57.952 58.200 0.032 0.000 0.907 189 S CB 1.854 65.067 63.200 0.022 0.000 1.108 189 S HN 1.273 nan 8.310 nan 0.000 0.459 190 S N 2.023 117.748 115.700 0.043 0.000 2.584 190 S HA 0.601 5.071 4.470 -0.000 0.000 0.270 190 S C -0.033 174.561 174.600 -0.011 0.000 1.346 190 S CA -0.247 57.965 58.200 0.020 0.000 1.018 190 S CB 0.859 64.056 63.200 -0.005 0.000 0.899 190 S HN 0.863 nan 8.310 nan 0.000 0.542 191 c N 1.651 120.244 118.600 -0.012 0.000 3.336 191 c HA 0.571 5.141 4.570 -0.000 0.000 0.339 191 c C -1.037 173.048 174.090 -0.009 0.000 1.468 191 c CA -0.931 55.394 56.329 -0.007 0.000 1.287 191 c CB 0.715 43.228 42.510 0.005 0.000 1.682 191 c HN 0.844 nan 8.230 nan 0.000 0.451 192 M N 2.271 121.870 119.600 -0.001 0.000 2.261 192 M HA 0.352 4.832 4.480 -0.000 0.000 0.350 192 M C 1.327 177.625 176.300 -0.003 0.000 1.343 192 M CA 2.081 57.379 55.300 -0.002 0.000 1.003 192 M CB -0.399 32.203 32.600 0.004 0.000 1.848 192 M HN 1.190 nan 8.290 nan 0.000 0.456 193 G N 1.610 110.407 108.800 -0.005 0.000 2.234 193 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.235 193 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.235 193 G C 0.762 175.660 174.900 -0.003 0.000 0.997 193 G CA 0.145 45.243 45.100 -0.003 0.000 0.623 193 G HN 0.650 nan 8.290 nan 0.000 0.514 194 D N 1.032 121.428 120.400 -0.007 0.000 2.333 194 D HA 0.181 4.821 4.640 -0.000 0.000 0.208 194 D C 1.399 177.695 176.300 -0.006 0.000 0.984 194 D CA 0.738 54.736 54.000 -0.003 0.000 0.873 194 D CB 0.056 40.855 40.800 -0.001 0.000 0.935 194 D HN 0.364 nan 8.370 nan 0.000 0.521 195 S N -0.421 115.268 115.700 -0.017 0.000 2.599 195 S HA 0.227 4.697 4.470 -0.000 0.000 0.303 195 S C 1.592 176.193 174.600 0.000 0.000 1.267 195 S CA 0.900 59.089 58.200 -0.019 0.000 1.055 195 S CB 0.762 63.953 63.200 -0.014 0.000 0.790 195 S HN 0.489 nan 8.310 nan 0.000 0.500 196 G N 2.274 111.079 108.800 0.008 0.000 2.304 196 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.252 196 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.252 196 G C 0.494 175.416 174.900 0.036 0.000 1.014 196 G CA 0.125 45.241 45.100 0.025 0.000 0.619 196 G HN 1.160 nan 8.290 nan 0.000 0.525 197 G N 1.055 109.876 108.800 0.034 0.000 2.684 197 G HA2 0.551 4.511 3.960 -0.000 0.000 0.255 197 G HA3 0.551 4.511 3.960 -0.000 0.000 0.255 197 G C -1.744 173.193 174.900 0.063 0.000 1.219 197 G CA -0.006 45.117 45.100 0.038 0.000 0.901 197 G HN 0.441 nan 8.290 nan 0.000 0.548 198 P HA 0.343 nan 4.420 nan 0.000 0.284 198 P C -1.197 176.122 177.300 0.032 0.000 1.258 198 P CA -0.582 62.542 63.100 0.040 0.000 0.824 198 P CB 2.034 33.736 31.700 0.004 0.000 1.038 199 L N 4.266 125.494 121.223 0.009 0.000 2.377 199 L HA 0.395 4.735 4.340 -0.000 0.000 0.270 199 L C -0.798 176.049 176.870 -0.039 0.000 0.991 199 L CA -0.821 53.961 54.840 -0.098 0.000 0.851 199 L CB 1.119 42.984 42.059 -0.323 0.000 1.218 199 L HN 0.201 nan 8.230 nan 0.000 0.420 200 V N 1.484 121.398 119.914 0.000 0.000 2.715 200 V HA 0.801 4.921 4.120 -0.000 0.000 0.310 200 V C -0.342 175.921 176.094 0.282 0.000 1.054 200 V CA -0.642 61.738 62.300 0.133 0.000 0.928 200 V CB 1.320 33.234 31.823 0.152 0.000 1.007 200 V HN 0.808 nan 8.190 nan 0.000 0.437 201 C N 3.096 122.566 119.300 0.283 0.000 2.498 201 C HA 0.592 5.052 4.460 -0.000 0.000 0.316 201 C C 0.020 175.028 174.990 0.029 0.000 1.209 201 C CA -0.883 58.249 59.018 0.191 0.000 1.518 201 C CB 1.344 29.116 27.740 0.052 0.000 2.147 201 C HN 1.049 nan 8.230 nan 0.000 0.483 202 K N 2.330 122.535 120.400 -0.326 0.000 2.312 202 K HA 0.262 4.582 4.320 -0.000 0.000 0.287 202 K C -0.379 176.029 176.600 -0.320 0.000 1.062 202 K CA 0.107 55.997 56.287 -0.661 0.000 0.934 202 K CB 0.316 32.135 32.500 -1.135 0.000 1.027 202 K HN 0.483 nan 8.250 nan 0.000 0.478 203 K N 3.628 123.887 120.400 -0.236 0.000 2.502 203 K HA 0.169 4.489 4.320 -0.000 0.000 0.254 203 K C -0.869 175.650 176.600 -0.134 0.000 0.947 203 K CA -0.444 55.758 56.287 -0.141 0.000 0.834 203 K CB 1.245 33.698 32.500 -0.080 0.000 1.112 203 K HN 0.709 nan 8.250 nan 0.000 0.427 204 N N 2.005 120.632 118.700 -0.121 0.000 2.735 204 N HA -0.220 4.519 4.740 -0.000 0.000 0.248 204 N C 0.644 176.082 175.510 -0.120 0.000 1.083 204 N CA 1.449 54.440 53.050 -0.099 0.000 0.703 204 N CB -1.078 37.368 38.487 -0.067 0.000 1.005 204 N HN 1.053 nan 8.380 nan 0.000 0.550 205 G N -2.324 106.368 108.800 -0.179 0.000 2.205 205 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.261 205 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.261 205 G C 0.131 174.887 174.900 -0.241 0.000 0.980 205 G CA 0.814 45.793 45.100 -0.201 0.000 0.632 205 G HN 1.263 nan 8.290 nan 0.000 0.533 206 A N -0.602 122.085 122.820 -0.222 0.000 2.342 206 A HA 0.662 4.982 4.320 -0.000 0.000 0.323 206 A C -0.342 177.124 177.584 -0.195 0.000 1.125 206 A CA -0.675 51.267 52.037 -0.159 0.000 0.785 206 A CB 0.730 19.701 19.000 -0.049 0.000 1.221 206 A HN 0.599 nan 8.150 nan 0.000 0.463 207 W N 1.884 123.179 121.300 -0.008 0.000 2.368 207 W HA 0.406 5.066 4.660 -0.000 0.000 0.316 207 W C 0.092 176.606 176.519 -0.008 0.000 1.375 207 W CA 0.583 57.922 57.345 -0.010 0.000 1.261 207 W CB 1.149 30.603 29.460 -0.009 0.000 1.298 207 W HN 0.577 nan 8.180 nan 0.000 0.539 208 T N 4.792 119.473 114.554 0.211 0.000 2.829 208 T HA 0.273 4.623 4.350 -0.000 0.000 0.280 208 T C -0.810 173.963 174.700 0.122 0.000 0.999 208 T CA -0.839 61.334 62.100 0.122 0.000 0.983 208 T CB 1.224 70.125 68.868 0.055 0.000 0.968 208 T HN 0.145 nan 8.240 nan 0.000 0.446 209 L N 4.955 126.232 121.223 0.091 0.000 2.485 209 L HA 0.239 4.579 4.340 -0.000 0.000 0.279 209 L C 0.781 177.685 176.870 0.056 0.000 1.124 209 L CA 0.531 55.414 54.840 0.072 0.000 0.888 209 L CB 0.044 42.142 42.059 0.065 0.000 1.217 209 L HN 0.593 nan 8.230 nan 0.000 0.464 210 V N 4.265 124.204 119.914 0.041 0.000 2.949 210 V HA 0.430 4.550 4.120 -0.000 0.000 0.245 210 V C 1.055 177.161 176.094 0.018 0.000 1.086 210 V CA 0.829 63.141 62.300 0.021 0.000 1.097 210 V CB 0.018 31.839 31.823 -0.003 0.000 0.762 210 V HN 0.854 nan 8.190 nan 0.000 0.470 211 G N -0.705 108.106 108.800 0.018 0.000 2.690 211 G HA2 0.706 4.666 3.960 -0.000 0.000 0.291 211 G HA3 0.706 4.666 3.960 -0.000 0.000 0.291 211 G C -1.678 173.301 174.900 0.132 0.000 1.403 211 G CA -0.547 44.597 45.100 0.072 0.000 0.864 211 G HN 0.018 nan 8.290 nan 0.000 0.480 212 I N 0.851 121.535 120.570 0.189 0.000 2.466 212 I HA 0.245 4.415 4.170 -0.000 0.000 0.289 212 I C 0.040 176.256 176.117 0.165 0.000 1.026 212 I CA -1.049 60.344 61.300 0.155 0.000 1.078 212 I CB 2.289 40.346 38.000 0.095 0.000 1.249 212 I HN 0.145 nan 8.210 nan 0.000 0.429 213 V N 5.345 125.340 119.914 0.135 0.000 2.509 213 V HA -0.059 4.061 4.120 -0.000 0.000 0.297 213 V C 0.865 176.871 176.094 -0.148 0.000 1.014 213 V CA 0.816 63.050 62.300 -0.110 0.000 1.127 213 V CB 0.663 32.454 31.823 -0.053 0.000 0.925 213 V HN 0.975 nan 8.190 nan 0.000 0.480 214 S N 5.173 120.704 115.700 -0.282 0.000 3.200 214 S HA 0.359 4.829 4.470 -0.000 0.000 0.209 214 S C -0.016 174.577 174.600 -0.012 0.000 0.869 214 S CA -0.011 58.130 58.200 -0.098 0.000 0.820 214 S CB 0.541 63.731 63.200 -0.016 0.000 0.834 214 S HN 0.875 nan 8.310 nan 0.000 0.622 215 W N -0.137 120.968 121.300 -0.325 0.000 2.988 215 W HA 0.654 5.313 4.660 -0.000 0.000 0.355 215 W C -0.236 176.058 176.519 -0.376 0.000 1.233 215 W CA -0.433 56.724 57.345 -0.312 0.000 1.176 215 W CB 0.302 29.581 29.460 -0.303 0.000 1.477 215 W HN 0.582 nan 8.180 nan 0.000 0.582 216 G N 0.307 109.085 108.800 -0.036 0.000 2.393 216 G HA2 0.322 4.282 3.960 -0.000 0.000 0.264 216 G HA3 0.322 4.282 3.960 -0.000 0.000 0.264 216 G C -1.188 173.830 174.900 0.197 0.000 1.221 216 G CA -0.198 44.803 45.100 -0.165 0.000 0.912 216 G HN 0.821 nan 8.290 nan 0.000 0.483 217 S N -0.013 115.913 115.700 0.377 0.000 2.537 217 S HA 0.305 4.774 4.470 -0.000 0.000 0.286 217 S C 1.908 176.641 174.600 0.222 0.000 1.299 217 S CA 0.851 59.296 58.200 0.408 0.000 1.067 217 S CB 0.746 64.104 63.200 0.263 0.000 0.864 217 S HN 1.760 nan 8.310 nan 0.000 0.494 218 S N 2.906 118.732 115.700 0.210 0.000 2.469 218 S HA -0.100 4.370 4.470 -0.000 0.000 0.238 218 S C 1.370 176.022 174.600 0.087 0.000 0.998 218 S CA 1.171 59.445 58.200 0.124 0.000 0.957 218 S CB -0.852 62.413 63.200 0.109 0.000 0.764 218 S HN 0.973 nan 8.310 nan 0.000 0.514 219 T N -3.030 111.579 114.554 0.091 0.000 3.085 219 T HA 0.302 4.652 4.350 -0.000 0.000 0.264 219 T C 0.618 175.350 174.700 0.054 0.000 1.019 219 T CA 0.129 62.265 62.100 0.061 0.000 0.910 219 T CB -1.132 67.767 68.868 0.052 0.000 1.059 219 T HN 0.464 nan 8.240 nan 0.000 0.542 220 c N 2.080 120.719 118.600 0.066 0.000 4.350 220 c HA -0.149 4.421 4.570 -0.000 0.000 0.302 220 c C 1.014 175.129 174.090 0.041 0.000 1.390 220 c CA 0.241 56.599 56.329 0.049 0.000 2.016 220 c CB -3.342 39.187 42.510 0.031 0.000 1.271 220 c HN 0.889 nan 8.230 nan 0.000 0.760 221 S N 0.930 116.661 115.700 0.050 0.000 2.544 221 S HA 0.276 4.746 4.470 -0.000 0.000 0.290 221 S C 1.497 176.106 174.600 0.015 0.000 1.276 221 S CA 0.695 58.913 58.200 0.031 0.000 1.075 221 S CB 0.743 63.960 63.200 0.029 0.000 0.849 221 S HN 0.970 nan 8.310 nan 0.000 0.494 222 T N 1.396 115.956 114.554 0.009 0.000 3.160 222 T HA -0.004 4.346 4.350 -0.000 0.000 0.257 222 T C 1.314 176.006 174.700 -0.012 0.000 1.147 222 T CA 0.707 62.808 62.100 0.002 0.000 1.064 222 T CB -0.372 68.500 68.868 0.006 0.000 0.949 222 T HN 0.664 nan 8.240 nan 0.000 0.526 223 S N -0.291 115.400 115.700 -0.015 0.000 2.554 223 S HA 0.256 4.726 4.470 -0.000 0.000 0.226 223 S C 0.338 174.889 174.600 -0.083 0.000 0.980 223 S CA -0.663 57.527 58.200 -0.016 0.000 0.939 223 S CB 0.021 63.234 63.200 0.022 0.000 0.832 223 S HN 0.372 nan 8.310 nan 0.000 0.486 224 T N 5.108 119.581 114.554 -0.135 0.000 2.829 224 T HA 0.547 4.897 4.350 -0.000 0.000 0.280 224 T C -3.035 171.516 174.700 -0.247 0.000 0.999 224 T CA -1.600 60.324 62.100 -0.294 0.000 0.983 224 T CB 1.984 70.774 68.868 -0.131 0.000 0.968 224 T HN 0.109 nan 8.240 nan 0.000 0.446 225 P HA 0.307 nan 4.420 nan 0.000 0.279 225 P C 0.124 177.458 177.300 0.058 0.000 1.239 225 P CA -0.246 62.771 63.100 -0.138 0.000 0.789 225 P CB 0.768 32.344 31.700 -0.207 0.000 0.933 226 G N 1.641 110.454 108.800 0.022 0.000 2.507 226 G HA2 0.458 4.418 3.960 -0.000 0.000 0.271 226 G HA3 0.458 4.418 3.960 -0.000 0.000 0.271 226 G C -0.724 173.991 174.900 -0.309 0.000 1.189 226 G CA -0.456 44.547 45.100 -0.162 0.000 0.859 226 G HN 0.364 nan 8.290 nan 0.000 0.542 227 V N 1.030 120.454 119.914 -0.817 0.000 2.495 227 V HA 0.467 4.587 4.120 -0.000 0.000 0.298 227 V C -1.087 174.522 176.094 -0.808 0.000 1.031 227 V CA -0.691 61.098 62.300 -0.851 0.000 0.871 227 V CB 0.960 31.758 31.823 -1.708 0.000 0.988 227 V HN 0.610 nan 8.190 nan 0.000 0.432 228 Y N 1.545 121.675 120.300 -0.283 0.000 2.485 228 Y HA 0.736 5.286 4.550 -0.000 0.000 0.345 228 Y C 0.519 176.370 175.900 -0.081 0.000 0.998 228 Y CA -1.001 57.012 58.100 -0.145 0.000 1.059 228 Y CB 1.748 40.152 38.460 -0.094 0.000 1.234 228 Y HN 0.729 nan 8.280 nan 0.000 0.461 229 A N 2.781 125.658 122.820 0.094 0.000 2.454 229 A HA 0.284 4.604 4.320 -0.000 0.000 0.260 229 A C 0.316 177.952 177.584 0.087 0.000 1.106 229 A CA -0.510 51.572 52.037 0.074 0.000 0.780 229 A CB -0.042 18.993 19.000 0.059 0.000 1.044 229 A HN 0.807 nan 8.150 nan 0.000 0.498 230 R N 3.540 124.080 120.500 0.067 0.000 2.291 230 R HA 0.250 4.590 4.340 -0.000 0.000 0.333 230 R C 0.389 176.725 176.300 0.059 0.000 1.082 230 R CA -0.312 55.823 56.100 0.058 0.000 0.948 230 R CB 0.192 30.521 30.300 0.048 0.000 1.009 230 R HN 0.556 nan 8.270 nan 0.000 0.460 231 V N 3.364 123.316 119.914 0.064 0.000 2.490 231 V HA -0.269 3.851 4.120 -0.000 0.000 0.250 231 V C 2.360 178.496 176.094 0.069 0.000 1.061 231 V CA 2.361 64.704 62.300 0.073 0.000 1.064 231 V CB -0.653 31.214 31.823 0.073 0.000 0.670 231 V HN 0.937 nan 8.190 nan 0.000 0.461 232 T N -0.900 113.687 114.554 0.054 0.000 2.833 232 T HA -0.136 4.214 4.350 -0.000 0.000 0.269 232 T C 1.742 176.475 174.700 0.054 0.000 1.054 232 T CA 1.429 63.558 62.100 0.049 0.000 1.135 232 T CB -0.400 68.490 68.868 0.036 0.000 0.869 232 T HN 0.499 nan 8.240 nan 0.000 0.466 233 A N 0.502 123.355 122.820 0.054 0.000 2.208 233 A HA 0.507 4.827 4.320 -0.000 0.000 0.209 233 A C 2.020 179.644 177.584 0.067 0.000 1.161 233 A CA 0.294 52.362 52.037 0.052 0.000 0.782 233 A CB -0.386 18.637 19.000 0.039 0.000 0.816 233 A HN 0.579 nan 8.150 nan 0.000 0.477 234 L N -1.966 119.312 121.223 0.092 0.000 2.920 234 L HA 0.162 4.502 4.340 -0.000 0.000 0.257 234 L C 1.900 178.902 176.870 0.220 0.000 1.150 234 L CA 0.051 54.978 54.840 0.145 0.000 0.959 234 L CB 0.362 42.495 42.059 0.124 0.000 1.321 234 L HN 0.148 nan 8.230 nan 0.000 0.555 235 V N 0.847 120.849 119.914 0.147 0.000 2.490 235 V HA -0.253 3.866 4.120 -0.000 0.000 0.250 235 V C 1.854 178.015 176.094 0.111 0.000 1.061 235 V CA 2.234 64.607 62.300 0.122 0.000 1.064 235 V CB -0.312 31.556 31.823 0.076 0.000 0.670 235 V HN 0.555 nan 8.190 nan 0.000 0.461 236 N N -1.291 117.482 118.700 0.121 0.000 2.166 236 N HA -0.236 4.504 4.740 -0.000 0.000 0.186 236 N C 1.583 177.172 175.510 0.132 0.000 1.019 236 N CA 1.616 54.726 53.050 0.101 0.000 0.856 236 N CB -0.302 38.242 38.487 0.094 0.000 0.993 236 N HN 0.759 nan 8.380 nan 0.000 0.426 237 W N 1.748 123.055 121.300 0.011 0.000 2.381 237 W HA -0.087 4.573 4.660 0.000 0.000 0.301 237 W C 1.766 178.291 176.519 0.010 0.000 1.205 237 W CA 0.707 58.059 57.345 0.011 0.000 1.285 237 W CB -0.460 29.007 29.460 0.011 0.000 1.133 237 W HN -0.255 nan 8.180 nan 0.000 0.521 238 V N 1.285 121.178 119.914 -0.035 0.000 2.287 238 V HA -0.373 3.747 4.120 -0.000 0.000 0.248 238 V C 2.627 178.562 176.094 -0.264 0.000 1.053 238 V CA 2.451 64.583 62.300 -0.279 0.000 1.027 238 V CB -1.220 30.593 31.823 -0.017 0.000 0.646 238 V HN 0.336 nan 8.190 nan 0.000 0.447 239 Q N -0.511 119.217 119.800 -0.121 0.000 2.096 239 Q HA -0.253 4.087 4.340 -0.000 0.000 0.204 239 Q C 2.362 178.284 176.000 -0.130 0.000 0.982 239 Q CA 1.766 57.512 55.803 -0.096 0.000 0.850 239 Q CB -0.120 28.596 28.738 -0.037 0.000 0.901 239 Q HN 0.634 nan 8.270 nan 0.000 0.422 240 Q N -0.508 119.203 119.800 -0.148 0.000 2.084 240 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 240 Q C 2.099 177.968 176.000 -0.218 0.000 0.978 240 Q CA 1.918 57.636 55.803 -0.142 0.000 0.844 240 Q CB -0.476 28.206 28.738 -0.092 0.000 0.898 240 Q HN 0.419 nan 8.270 nan 0.000 0.426 241 T N 1.685 115.995 114.554 -0.407 0.000 2.746 241 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 241 T C 1.945 176.487 174.700 -0.265 0.000 1.039 241 T CA 0.815 62.658 62.100 -0.427 0.000 1.142 241 T CB -0.166 68.220 68.868 -0.803 0.000 0.866 241 T HN 0.028 nan 8.240 nan 0.000 0.444 242 L N 1.026 122.104 121.223 -0.240 0.000 2.093 242 L HA 0.137 4.477 4.340 -0.000 0.000 0.208 242 L C 2.689 179.496 176.870 -0.105 0.000 1.085 242 L CA 1.290 56.040 54.840 -0.150 0.000 0.755 242 L CB -0.936 41.049 42.059 -0.124 0.000 0.904 242 L HN 0.246 nan 8.230 nan 0.000 0.435 243 A N -1.329 121.430 122.820 -0.102 0.000 2.119 243 A HA 0.173 4.493 4.320 -0.000 0.000 0.217 243 A C 2.169 179.716 177.584 -0.061 0.000 1.153 243 A CA 1.217 53.212 52.037 -0.069 0.000 0.692 243 A CB -0.487 18.478 19.000 -0.059 0.000 0.799 243 A HN 0.331 nan 8.150 nan 0.000 0.458 244 A N -1.036 121.739 122.820 -0.076 0.000 2.343 244 A HA 0.311 4.631 4.320 -0.000 0.000 0.223 244 A C 0.633 178.186 177.584 -0.051 0.000 1.214 244 A CA -0.234 51.769 52.037 -0.057 0.000 0.900 244 A CB 0.133 19.099 19.000 -0.057 0.000 0.942 244 A HN 0.469 nan 8.150 nan 0.000 0.507 245 N N 0.000 118.663 118.700 -0.062 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.020 53.050 -0.050 0.000 0.885 245 N CB 0.000 38.453 38.487 -0.057 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667