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_C DATA FIRST_RESID 148 DATA SEQUENCE NVRLTFADIE LDEETHEVWK AGQPVSLSPT EFTLLRYFVI NAGTVLSKPK DATA SEQUENCE ILDHVWXXXX XXXVNVVESY VSYLRRKIDT GEKRLLHTLR GVGYVLREP 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 148 N HA 0.000 nan 4.740 nan 0.000 0.220 148 N C 0.000 175.557 175.510 0.079 0.000 1.280 148 N CA 0.000 53.086 53.050 0.060 0.000 0.885 148 N CB 0.000 38.519 38.487 0.054 0.000 1.341 149 V N 3.859 123.816 119.914 0.072 0.000 2.218 149 V HA -0.206 3.914 4.120 0.000 0.000 0.251 149 V C 0.937 177.096 176.094 0.108 0.000 1.057 149 V CA 1.879 64.229 62.300 0.084 0.000 1.022 149 V CB -0.245 31.616 31.823 0.063 0.000 0.645 149 V HN 0.678 nan 8.190 nan 0.000 0.451 150 R N 0.560 121.112 120.500 0.088 0.000 2.368 150 R HA 0.589 4.929 4.340 0.000 0.000 0.302 150 R C -1.027 175.326 176.300 0.088 0.000 1.002 150 R CA -0.718 55.441 56.100 0.099 0.000 0.929 150 R CB 1.394 31.727 30.300 0.056 0.000 1.073 150 R HN 0.400 nan 8.270 nan 0.000 0.464 151 L N 2.030 123.315 121.223 0.104 0.000 2.346 151 L HA 0.560 4.900 4.340 0.000 0.000 0.276 151 L C -1.220 175.703 176.870 0.088 0.000 1.006 151 L CA 0.099 54.986 54.840 0.079 0.000 0.817 151 L CB 2.547 44.641 42.059 0.058 0.000 1.272 151 L HN 0.946 nan 8.230 nan 0.000 0.421 152 T N 3.386 117.993 114.554 0.088 0.000 2.900 152 T HA 0.594 4.944 4.350 0.000 0.000 0.303 152 T C -1.495 173.309 174.700 0.173 0.000 1.142 152 T CA -0.416 61.748 62.100 0.106 0.000 1.007 152 T CB 1.588 70.490 68.868 0.057 0.000 1.156 152 T HN 0.412 nan 8.240 nan 0.000 0.490 153 F N 1.853 121.811 119.950 0.012 0.000 2.588 153 F HA 0.639 5.166 4.527 -0.001 0.000 0.318 153 F C 0.412 176.218 175.800 0.011 0.000 1.155 153 F CA 0.467 58.472 58.000 0.008 0.000 0.967 153 F CB 0.723 39.727 39.000 0.006 0.000 1.236 153 F HN 1.127 nan 8.300 nan 0.000 0.455 154 A N 4.238 126.601 122.820 -0.761 0.000 5.391 154 A HA -0.333 3.987 4.320 0.000 0.000 0.315 154 A C 0.784 178.233 177.584 -0.225 0.000 1.874 154 A CA 1.736 53.419 52.037 -0.590 0.000 0.714 154 A CB -1.926 16.628 19.000 -0.744 0.000 1.335 154 A HN 1.243 nan 8.150 nan 0.000 0.382 155 D N 0.162 120.487 120.400 -0.124 0.000 2.525 155 D HA 0.456 5.096 4.640 0.000 0.000 0.229 155 D C 0.105 176.429 176.300 0.040 0.000 1.202 155 D CA 0.097 54.077 54.000 -0.033 0.000 0.828 155 D CB -0.625 40.161 40.800 -0.023 0.000 1.008 155 D HN 0.612 nan 8.370 nan 0.000 0.493 156 I N 0.635 121.249 120.570 0.072 0.000 2.353 156 I HA 0.288 4.458 4.170 0.000 0.000 0.293 156 I C 0.088 176.293 176.117 0.146 0.000 0.992 156 I CA -0.553 60.826 61.300 0.132 0.000 1.268 156 I CB 1.341 39.438 38.000 0.162 0.000 1.387 156 I HN -0.179 nan 8.210 nan 0.000 0.478 157 E N 6.450 126.775 120.200 0.209 0.000 2.256 157 E HA 0.618 4.968 4.350 0.000 0.000 0.268 157 E C -1.585 175.223 176.600 0.347 0.000 0.877 157 E CA -0.780 55.772 56.400 0.254 0.000 0.757 157 E CB 2.764 32.623 29.700 0.265 0.000 1.183 157 E HN 0.259 nan 8.360 nan 0.000 0.418 158 L N 1.902 123.287 121.223 0.270 0.000 2.381 158 L HA 0.398 4.738 4.340 0.000 0.000 0.268 158 L C -0.642 176.446 176.870 0.363 0.000 0.997 158 L CA -0.611 54.403 54.840 0.289 0.000 0.818 158 L CB 1.734 43.812 42.059 0.032 0.000 1.310 158 L HN 0.460 nan 8.230 nan 0.000 0.416 159 D N 1.813 122.486 120.400 0.454 0.000 2.453 159 D HA 0.180 4.820 4.640 0.000 0.000 0.238 159 D C 0.404 176.916 176.300 0.353 0.000 1.088 159 D CA -0.217 54.003 54.000 0.368 0.000 0.854 159 D CB 1.415 42.449 40.800 0.391 0.000 1.076 159 D HN 0.659 nan 8.370 nan 0.000 0.533 160 E N 2.235 122.638 120.200 0.338 0.000 2.204 160 E HA -0.206 4.144 4.350 0.000 0.000 0.195 160 E C 0.966 177.725 176.600 0.266 0.000 0.990 160 E CA 0.783 57.384 56.400 0.335 0.000 0.821 160 E CB 0.466 30.331 29.700 0.274 0.000 0.750 160 E HN 0.447 nan 8.360 nan 0.000 0.477 161 E N 0.730 121.035 120.200 0.175 0.000 2.112 161 E HA -0.054 4.296 4.350 0.000 0.000 0.190 161 E C 1.560 178.182 176.600 0.036 0.000 0.979 161 E CA 1.231 57.686 56.400 0.091 0.000 0.814 161 E CB 0.038 29.780 29.700 0.069 0.000 0.762 161 E HN 0.027 nan 8.360 nan 0.000 0.460 162 T N -0.564 114.033 114.554 0.070 0.000 3.060 162 T HA 0.058 4.408 4.350 0.000 0.000 0.249 162 T C -0.383 174.300 174.700 -0.028 0.000 1.079 162 T CA 0.383 62.488 62.100 0.009 0.000 1.013 162 T CB -0.130 68.770 68.868 0.053 0.000 0.975 162 T HN 0.235 nan 8.240 nan 0.000 0.518 163 H N 1.529 120.414 119.070 -0.307 0.000 2.861 163 H HA -0.119 4.437 4.556 -0.001 0.000 0.289 163 H C 0.160 175.319 175.328 -0.282 0.000 1.176 163 H CA 0.142 55.771 56.048 -0.699 0.000 1.146 163 H CB -2.061 27.155 29.762 -0.909 0.000 1.330 163 H HN 0.555 nan 8.280 nan 0.000 0.379 164 E N -0.056 120.133 120.200 -0.018 0.000 2.343 164 E HA 0.468 4.818 4.350 0.000 0.000 0.269 164 E C 0.016 176.526 176.600 -0.150 0.000 1.047 164 E CA -0.371 55.899 56.400 -0.215 0.000 0.874 164 E CB 1.716 31.213 29.700 -0.338 0.000 1.033 164 E HN 0.045 nan 8.360 nan 0.000 0.409 165 V N 2.861 122.515 119.914 -0.433 0.000 2.841 165 V HA 0.419 4.539 4.120 0.000 0.000 0.310 165 V C -0.879 174.979 176.094 -0.393 0.000 1.090 165 V CA -1.036 61.166 62.300 -0.163 0.000 0.930 165 V CB 1.693 33.520 31.823 0.007 0.000 1.014 165 V HN 0.641 nan 8.190 nan 0.000 0.425 166 W N 2.221 123.563 121.300 0.069 0.000 2.936 166 W HA 0.692 5.352 4.660 0.000 0.000 0.338 166 W C -0.663 175.878 176.519 0.037 0.000 1.121 166 W CA -0.995 56.378 57.345 0.048 0.000 1.209 166 W CB 2.686 32.169 29.460 0.039 0.000 1.420 166 W HN 0.487 nan 8.180 nan 0.000 0.516 167 K N 1.038 121.585 120.400 0.245 0.000 2.507 167 K HA 0.535 4.855 4.320 0.000 0.000 0.252 167 K C -0.040 176.637 176.600 0.128 0.000 0.943 167 K CA 0.096 56.472 56.287 0.148 0.000 0.808 167 K CB 1.300 33.855 32.500 0.091 0.000 1.142 167 K HN 0.624 nan 8.250 nan 0.000 0.426 168 A N 3.408 126.284 122.820 0.094 0.000 2.822 168 A HA 0.012 4.332 4.320 0.000 0.000 0.287 168 A C 1.275 178.906 177.584 0.077 0.000 1.479 168 A CA 1.676 53.750 52.037 0.061 0.000 0.779 168 A CB -2.377 16.650 19.000 0.046 0.000 1.022 168 A HN 2.187 nan 8.150 nan 0.000 0.532 169 G N -2.850 106.014 108.800 0.107 0.000 2.179 169 G HA2 -0.226 3.734 3.960 0.000 0.000 0.260 169 G HA3 -0.226 3.734 3.960 0.000 0.000 0.260 169 G C -0.068 174.973 174.900 0.236 0.000 0.977 169 G CA 0.864 46.020 45.100 0.093 0.000 0.641 169 G HN 1.454 nan 8.290 nan 0.000 0.533 170 Q N 0.905 120.867 119.800 0.269 0.000 2.282 170 Q HA 0.461 4.801 4.340 0.000 0.000 0.260 170 Q C -2.506 173.642 176.000 0.246 0.000 0.964 170 Q CA -2.015 53.939 55.803 0.252 0.000 0.880 170 Q CB 2.422 31.235 28.738 0.125 0.000 1.286 170 Q HN 0.298 nan 8.270 nan 0.000 0.445 171 P HA 0.163 nan 4.420 nan 0.000 0.271 171 P C -0.597 176.607 177.300 -0.161 0.000 1.218 171 P CA -0.171 62.776 63.100 -0.257 0.000 0.780 171 P CB 0.871 32.445 31.700 -0.209 0.000 0.901 172 V N 2.142 121.916 119.914 -0.234 0.000 2.638 172 V HA 0.234 4.354 4.120 0.000 0.000 0.306 172 V C 0.014 176.035 176.094 -0.121 0.000 1.052 172 V CA -0.445 61.788 62.300 -0.111 0.000 0.885 172 V CB 2.135 33.928 31.823 -0.050 0.000 0.999 172 V HN 0.455 nan 8.190 nan 0.000 0.424 173 S N 5.862 121.521 115.700 -0.069 0.000 2.438 173 S HA 0.693 5.163 4.470 0.000 0.000 0.293 173 S C -0.470 174.129 174.600 -0.002 0.000 1.141 173 S CA -0.417 57.753 58.200 -0.049 0.000 1.080 173 S CB 0.428 63.601 63.200 -0.045 0.000 0.978 173 S HN 0.475 nan 8.310 nan 0.000 0.479 174 L N 2.755 123.998 121.223 0.034 0.000 2.346 174 L HA 0.519 4.859 4.340 0.000 0.000 0.274 174 L C 0.750 177.680 176.870 0.100 0.000 1.007 174 L CA -0.804 54.092 54.840 0.093 0.000 0.818 174 L CB 1.997 44.154 42.059 0.163 0.000 1.284 174 L HN 0.676 nan 8.230 nan 0.000 0.424 175 S N 1.417 117.190 115.700 0.122 0.000 2.596 175 S HA 0.218 4.688 4.470 0.000 0.000 0.260 175 S C -1.948 172.741 174.600 0.148 0.000 1.336 175 S CA -0.896 57.379 58.200 0.125 0.000 0.993 175 S CB 0.755 64.055 63.200 0.167 0.000 0.923 175 S HN 0.436 nan 8.310 nan 0.000 0.567 176 P HA -0.070 nan 4.420 nan 0.000 0.216 176 P C 1.446 178.782 177.300 0.059 0.000 1.153 176 P CA 1.502 64.668 63.100 0.111 0.000 0.858 176 P CB -0.285 31.445 31.700 0.050 0.000 0.789 177 T N -0.762 113.780 114.554 -0.020 0.000 2.777 177 T HA -0.125 4.226 4.350 0.000 0.000 0.266 177 T C 1.625 176.225 174.700 -0.167 0.000 1.040 177 T CA 1.211 63.146 62.100 -0.275 0.000 1.141 177 T CB -0.619 67.936 68.868 -0.523 0.000 0.868 177 T HN 0.303 nan 8.240 nan 0.000 0.444 178 E N 0.111 120.385 120.200 0.124 0.000 2.077 178 E HA -0.103 4.247 4.350 0.000 0.000 0.193 178 E C 1.820 178.487 176.600 0.113 0.000 0.989 178 E CA 0.915 57.440 56.400 0.209 0.000 0.800 178 E CB -0.232 29.638 29.700 0.282 0.000 0.746 178 E HN 0.472 nan 8.360 nan 0.000 0.452 179 F N 1.490 121.422 119.950 -0.030 0.000 2.102 179 F HA -0.213 4.314 4.527 -0.001 0.000 0.298 179 F C 2.389 178.110 175.800 -0.132 0.000 1.105 179 F CA 1.661 59.603 58.000 -0.095 0.000 1.239 179 F CB -0.365 38.533 39.000 -0.170 0.000 0.991 179 F HN -0.107 nan 8.300 nan 0.000 0.474 180 T N 1.412 115.983 114.554 0.029 0.000 2.684 180 T HA -0.235 4.116 4.350 0.000 0.000 0.267 180 T C 1.825 176.402 174.700 -0.205 0.000 1.036 180 T CA 1.642 63.676 62.100 -0.110 0.000 1.148 180 T CB -0.643 68.112 68.868 -0.188 0.000 0.863 180 T HN 0.230 nan 8.240 nan 0.000 0.436 181 L N 0.976 122.068 121.223 -0.218 0.000 2.017 181 L HA 0.043 4.383 4.340 0.000 0.000 0.208 181 L C 2.198 179.070 176.870 0.003 0.000 1.073 181 L CA 1.513 56.261 54.840 -0.154 0.000 0.745 181 L CB -0.929 41.093 42.059 -0.062 0.000 0.894 181 L HN 0.188 nan 8.230 nan 0.000 0.432 182 L N -0.213 121.019 121.223 0.015 0.000 2.046 182 L HA -0.198 4.142 4.340 0.000 0.000 0.208 182 L C 2.748 179.577 176.870 -0.068 0.000 1.077 182 L CA 1.949 56.820 54.840 0.051 0.000 0.747 182 L CB -0.758 41.258 42.059 -0.072 0.000 0.896 182 L HN 0.370 nan 8.230 nan 0.000 0.432 183 R N -1.920 118.416 120.500 -0.273 0.000 2.083 183 R HA -0.269 4.071 4.340 0.000 0.000 0.237 183 R C 2.389 178.637 176.300 -0.086 0.000 1.137 183 R CA 2.011 57.954 56.100 -0.262 0.000 0.951 183 R CB -0.695 29.388 30.300 -0.362 0.000 0.851 183 R HN 0.469 nan 8.270 nan 0.000 0.434 184 Y N 0.504 120.668 120.300 -0.227 0.000 2.128 184 Y HA -0.246 4.304 4.550 -0.000 0.000 0.284 184 Y C 1.807 177.559 175.900 -0.246 0.000 1.154 184 Y CA 1.713 59.657 58.100 -0.261 0.000 1.149 184 Y CB -0.603 37.638 38.460 -0.366 0.000 0.976 184 Y HN 0.011 nan 8.280 nan 0.000 0.505 185 F N -1.094 118.766 119.950 -0.151 0.000 2.095 185 F HA -0.235 4.292 4.527 -0.000 0.000 0.298 185 F C 2.503 178.134 175.800 -0.283 0.000 1.104 185 F CA 1.690 59.548 58.000 -0.237 0.000 1.232 185 F CB -1.213 37.697 39.000 -0.151 0.000 0.987 185 F HN -0.161 nan 8.300 nan 0.000 0.475 186 V N 0.175 120.074 119.914 -0.025 0.000 2.358 186 V HA -0.275 3.845 4.120 0.000 0.000 0.246 186 V C 2.279 178.308 176.094 -0.108 0.000 1.047 186 V CA 1.661 63.908 62.300 -0.088 0.000 1.035 186 V CB -0.575 31.234 31.823 -0.022 0.000 0.658 186 V HN 0.286 nan 8.190 nan 0.000 0.452 187 I N 0.308 120.809 120.570 -0.117 0.000 2.493 187 I HA -0.130 4.040 4.170 0.000 0.000 0.254 187 I C 1.355 177.376 176.117 -0.160 0.000 1.160 187 I CA 1.148 62.384 61.300 -0.107 0.000 1.445 187 I CB -0.226 37.724 38.000 -0.084 0.000 1.086 187 I HN 0.346 nan 8.210 nan 0.000 0.433 188 N N 1.509 120.058 118.700 -0.252 0.000 2.321 188 N HA 0.245 4.985 4.740 0.000 0.000 0.242 188 N C 0.089 175.470 175.510 -0.215 0.000 1.141 188 N CA -0.034 52.852 53.050 -0.273 0.000 0.864 188 N CB 0.601 38.799 38.487 -0.482 0.000 1.100 188 N HN 0.091 nan 8.380 nan 0.000 0.510 189 A N -0.134 122.549 122.820 -0.228 0.000 2.567 189 A HA 0.391 4.711 4.320 0.000 0.000 0.240 189 A C 1.459 178.915 177.584 -0.212 0.000 1.053 189 A CA 1.057 52.878 52.037 -0.359 0.000 0.755 189 A CB -0.216 18.437 19.000 -0.578 0.000 0.978 189 A HN 0.504 nan 8.150 nan 0.000 0.507 190 G N 2.053 110.738 108.800 -0.192 0.000 2.195 190 G HA2 -0.201 3.759 3.960 0.000 0.000 0.246 190 G HA3 -0.201 3.759 3.960 0.000 0.000 0.246 190 G C 0.403 175.269 174.900 -0.057 0.000 0.984 190 G CA 0.507 45.558 45.100 -0.082 0.000 0.633 190 G HN 1.252 nan 8.290 nan 0.000 0.525 191 T N 1.354 115.865 114.554 -0.072 0.000 2.799 191 T HA 0.541 4.891 4.350 0.000 0.000 0.286 191 T C 0.441 175.127 174.700 -0.023 0.000 0.973 191 T CA -0.324 61.742 62.100 -0.057 0.000 1.035 191 T CB 2.413 71.223 68.868 -0.097 0.000 0.932 191 T HN 0.430 nan 8.240 nan 0.000 0.469 192 V N 5.415 125.326 119.914 -0.004 0.000 2.470 192 V HA 0.252 4.372 4.120 0.000 0.000 0.276 192 V C 0.045 176.161 176.094 0.037 0.000 1.040 192 V CA -0.269 62.049 62.300 0.031 0.000 1.008 192 V CB 0.147 31.978 31.823 0.015 0.000 0.990 192 V HN 0.672 nan 8.190 nan 0.000 0.477 193 L N 5.558 126.840 121.223 0.099 0.000 2.319 193 L HA 0.462 4.802 4.340 0.000 0.000 0.281 193 L C 0.620 177.582 176.870 0.153 0.000 1.005 193 L CA -0.221 54.679 54.840 0.101 0.000 0.828 193 L CB 1.921 44.022 42.059 0.070 0.000 1.227 193 L HN 0.779 nan 8.230 nan 0.000 0.415 194 S N 2.259 118.022 115.700 0.105 0.000 2.600 194 S HA 0.221 4.691 4.470 0.000 0.000 0.265 194 S C 0.939 175.630 174.600 0.152 0.000 1.325 194 S CA -0.461 57.794 58.200 0.092 0.000 1.002 194 S CB 1.288 64.523 63.200 0.059 0.000 0.921 194 S HN 0.650 nan 8.310 nan 0.000 0.554 195 K N 1.069 121.549 120.400 0.134 0.000 2.026 195 K HA -0.010 4.310 4.320 0.000 0.000 0.208 195 K C -0.864 175.809 176.600 0.123 0.000 1.048 195 K CA 1.485 57.874 56.287 0.170 0.000 0.929 195 K CB -1.356 31.228 32.500 0.140 0.000 0.713 195 K HN 0.495 nan 8.250 nan 0.000 0.439 196 P HA -0.187 nan 4.420 nan 0.000 0.216 196 P C 0.971 178.337 177.300 0.110 0.000 1.150 196 P CA 1.233 64.375 63.100 0.071 0.000 0.837 196 P CB 0.096 31.826 31.700 0.051 0.000 0.786 197 K N -0.329 120.154 120.400 0.139 0.000 2.057 197 K HA -0.092 4.228 4.320 0.000 0.000 0.206 197 K C 1.975 178.713 176.600 0.231 0.000 1.050 197 K CA 1.209 57.617 56.287 0.202 0.000 0.935 197 K CB -0.474 32.126 32.500 0.166 0.000 0.715 197 K HN 0.097 nan 8.250 nan 0.000 0.439 198 I N 0.880 121.565 120.570 0.191 0.000 2.202 198 I HA -0.276 3.894 4.170 0.000 0.000 0.242 198 I C 2.307 178.529 176.117 0.175 0.000 1.091 198 I CA 0.510 61.888 61.300 0.130 0.000 1.368 198 I CB -0.210 37.900 38.000 0.184 0.000 1.058 198 I HN 0.137 nan 8.210 nan 0.000 0.410 199 L N 1.002 122.357 121.223 0.220 0.000 2.013 199 L HA -0.296 4.044 4.340 0.000 0.000 0.212 199 L C 1.951 178.941 176.870 0.200 0.000 1.073 199 L CA 2.069 57.048 54.840 0.233 0.000 0.753 199 L CB -0.710 41.369 42.059 0.033 0.000 0.890 199 L HN 0.207 nan 8.230 nan 0.000 0.432 200 D N -1.705 118.756 120.400 0.101 0.000 2.144 200 D HA -0.180 4.460 4.640 0.000 0.000 0.199 200 D C 1.958 178.158 176.300 -0.168 0.000 0.984 200 D CA 1.544 55.532 54.000 -0.019 0.000 0.834 200 D CB -0.039 40.742 40.800 -0.033 0.000 0.955 200 D HN 0.532 nan 8.370 nan 0.000 0.465 201 H N -1.466 117.473 119.070 -0.219 0.000 2.553 201 H HA 0.195 4.751 4.556 -0.000 0.000 0.276 201 H C 1.864 176.921 175.328 -0.453 0.000 0.979 201 H CA 0.302 56.099 56.048 -0.419 0.000 1.268 201 H CB 0.620 29.842 29.762 -0.900 0.000 1.450 201 H HN -0.063 nan 8.280 nan 0.000 0.527 202 V N -0.794 118.930 119.914 -0.316 0.000 3.263 202 V HA 0.041 4.161 4.120 0.000 0.000 0.248 202 V C 0.454 176.159 176.094 -0.648 0.000 1.145 202 V CA 0.382 62.336 62.300 -0.577 0.000 1.107 202 V CB 0.341 31.637 31.823 -0.878 0.000 0.797 202 V HN 0.346 nan 8.190 nan 0.000 0.467 212 N N 1.053 119.705 118.700 -0.079 0.000 2.244 212 N HA -0.101 4.639 4.740 0.000 0.000 0.183 212 N C 1.652 177.111 175.510 -0.085 0.000 1.016 212 N CA 1.325 54.339 53.050 -0.060 0.000 0.866 212 N CB 0.211 38.670 38.487 -0.047 0.000 0.980 212 N HN 0.367 nan 8.380 nan 0.000 0.430 213 V N 0.674 120.492 119.914 -0.160 0.000 2.407 213 V HA -0.180 3.940 4.120 0.000 0.000 0.248 213 V C 1.933 177.959 176.094 -0.115 0.000 1.055 213 V CA 1.374 63.573 62.300 -0.168 0.000 1.049 213 V CB -0.185 31.390 31.823 -0.412 0.000 0.662 213 V HN 0.112 nan 8.190 nan 0.000 0.455 214 V N -0.024 119.765 119.914 -0.209 0.000 2.295 214 V HA -0.272 3.848 4.120 0.000 0.000 0.246 214 V C 2.402 178.544 176.094 0.080 0.000 1.049 214 V CA 2.479 64.788 62.300 0.015 0.000 1.024 214 V CB -0.775 31.091 31.823 0.072 0.000 0.648 214 V HN 0.630 nan 8.190 nan 0.000 0.447 215 E N 0.182 120.412 120.200 0.051 0.000 2.077 215 E HA -0.178 4.172 4.350 0.000 0.000 0.193 215 E C 2.417 178.955 176.600 -0.103 0.000 0.989 215 E CA 1.615 58.039 56.400 0.040 0.000 0.800 215 E CB -0.217 29.517 29.700 0.057 0.000 0.746 215 E HN 0.538 nan 8.360 nan 0.000 0.452 216 S N 0.111 115.707 115.700 -0.175 0.000 2.348 216 S HA -0.161 4.309 4.470 0.000 0.000 0.221 216 S C 1.777 175.865 174.600 -0.853 0.000 1.033 216 S CA 1.129 59.015 58.200 -0.523 0.000 1.010 216 S CB -0.342 62.600 63.200 -0.429 0.000 0.891 216 S HN 0.304 nan 8.310 nan 0.000 0.442 217 Y N 1.168 121.262 120.300 -0.343 0.000 2.314 217 Y HA -0.026 4.524 4.550 0.001 0.000 0.293 217 Y C 2.406 178.276 175.900 -0.051 0.000 1.129 217 Y CA 0.391 58.438 58.100 -0.089 0.000 1.201 217 Y CB -0.431 38.205 38.460 0.293 0.000 0.999 217 Y HN 0.031 nan 8.280 nan 0.000 0.541 218 V N -1.246 118.685 119.914 0.029 0.000 2.343 218 V HA -0.317 3.803 4.120 0.000 0.000 0.247 218 V C 2.477 178.503 176.094 -0.112 0.000 1.051 218 V CA 2.114 64.352 62.300 -0.102 0.000 1.036 218 V CB -0.848 30.694 31.823 -0.467 0.000 0.654 218 V HN 0.403 nan 8.190 nan 0.000 0.451 219 S N -1.108 114.493 115.700 -0.166 0.000 2.356 219 S HA -0.194 4.276 4.470 0.000 0.000 0.223 219 S C 2.026 176.620 174.600 -0.010 0.000 1.032 219 S CA 1.641 59.767 58.200 -0.123 0.000 1.005 219 S CB -0.357 62.726 63.200 -0.195 0.000 0.867 219 S HN 0.588 nan 8.310 nan 0.000 0.449 220 Y N 1.228 121.509 120.300 -0.033 0.000 2.128 220 Y HA -0.026 4.526 4.550 0.003 0.000 0.284 220 Y C 2.294 178.194 175.900 -0.000 0.000 1.154 220 Y CA 0.529 58.603 58.100 -0.043 0.000 1.149 220 Y CB -1.338 37.054 38.460 -0.114 0.000 0.976 220 Y HN 0.276 nan 8.280 nan 0.000 0.505 221 L N 0.462 121.800 121.223 0.191 0.000 2.017 221 L HA -0.161 4.179 4.340 0.000 0.000 0.208 221 L C 2.364 179.259 176.870 0.041 0.000 1.073 221 L CA 1.614 56.527 54.840 0.121 0.000 0.745 221 L CB -0.652 41.482 42.059 0.124 0.000 0.894 221 L HN 0.040 nan 8.230 nan 0.000 0.432 222 R N -0.850 119.649 120.500 -0.002 0.000 2.091 222 R HA -0.166 4.174 4.340 0.000 0.000 0.238 222 R C 2.320 178.618 176.300 -0.003 0.000 1.136 222 R CA 1.818 57.897 56.100 -0.036 0.000 0.959 222 R CB -0.341 29.924 30.300 -0.057 0.000 0.856 222 R HN 0.383 nan 8.270 nan 0.000 0.437 223 R N 0.292 120.810 120.500 0.030 0.000 2.152 223 R HA -0.091 4.249 4.340 0.000 0.000 0.232 223 R C 1.965 178.281 176.300 0.026 0.000 1.117 223 R CA 1.165 57.285 56.100 0.033 0.000 0.981 223 R CB -0.004 30.330 30.300 0.057 0.000 0.870 223 R HN 0.180 nan 8.270 nan 0.000 0.451 224 K N -0.401 120.019 120.400 0.034 0.000 2.284 224 K HA 0.101 4.421 4.320 0.000 0.000 0.198 224 K C 1.577 178.189 176.600 0.021 0.000 1.048 224 K CA 0.632 56.934 56.287 0.026 0.000 0.987 224 K CB 0.444 32.966 32.500 0.036 0.000 0.800 224 K HN 0.119 nan 8.250 nan 0.000 0.486 225 I N -0.181 120.399 120.570 0.017 0.000 4.327 225 I HA 0.024 4.194 4.170 0.000 0.000 0.331 225 I C -0.681 175.436 176.117 0.001 0.000 1.348 225 I CA 0.198 61.507 61.300 0.015 0.000 1.152 225 I CB 1.037 39.049 38.000 0.019 0.000 1.151 225 I HN -0.125 nan 8.210 nan 0.000 0.410 226 D N 0.002 120.393 120.400 -0.016 0.000 2.772 226 D HA 0.205 4.845 4.640 0.000 0.000 0.326 226 D C 0.580 176.861 176.300 -0.031 0.000 1.207 226 D CA 0.212 54.190 54.000 -0.036 0.000 0.777 226 D CB 0.542 41.291 40.800 -0.084 0.000 1.169 226 D HN 0.183 nan 8.370 nan 0.000 0.506 227 T N -2.713 111.834 114.554 -0.012 0.000 3.111 227 T HA 0.400 4.750 4.350 0.000 0.000 0.284 227 T C 1.112 175.810 174.700 -0.002 0.000 0.983 227 T CA -0.180 61.915 62.100 -0.008 0.000 0.900 227 T CB 0.592 69.460 68.868 -0.000 0.000 1.132 227 T HN 0.101 nan 8.240 nan 0.000 0.531 228 G N 0.908 109.708 108.800 -0.000 0.000 2.570 228 G HA2 0.295 4.255 3.960 0.000 0.000 0.276 228 G HA3 0.295 4.255 3.960 0.000 0.000 0.276 228 G C 0.583 175.486 174.900 0.006 0.000 1.346 228 G CA -0.237 44.866 45.100 0.005 0.000 1.034 228 G HN 0.341 nan 8.290 nan 0.000 0.512 229 E N -0.691 119.515 120.200 0.009 0.000 2.051 229 E HA -0.075 4.275 4.350 0.000 0.000 0.192 229 E C 0.411 177.022 176.600 0.019 0.000 0.991 229 E CA 0.860 57.267 56.400 0.012 0.000 0.799 229 E CB 0.044 29.751 29.700 0.012 0.000 0.748 229 E HN 0.158 nan 8.360 nan 0.000 0.449 230 K N 1.625 122.038 120.400 0.021 0.000 2.263 230 K HA 0.256 4.576 4.320 0.000 0.000 0.272 230 K C -0.627 175.994 176.600 0.034 0.000 1.033 230 K CA -0.504 55.806 56.287 0.037 0.000 0.884 230 K CB 1.414 33.935 32.500 0.035 0.000 1.107 230 K HN -0.035 nan 8.250 nan 0.000 0.460 231 R N 3.148 123.672 120.500 0.040 0.000 2.368 231 R HA 0.308 4.648 4.340 0.000 0.000 0.302 231 R C 1.146 177.412 176.300 -0.057 0.000 1.002 231 R CA -0.389 55.676 56.100 -0.058 0.000 0.929 231 R CB 0.770 30.983 30.300 -0.144 0.000 1.073 231 R HN 0.593 nan 8.270 nan 0.000 0.464 232 L N 1.757 122.919 121.223 -0.101 0.000 2.575 232 L HA 0.311 4.651 4.340 0.000 0.000 0.228 232 L C 0.692 177.471 176.870 -0.152 0.000 1.075 232 L CA 0.233 55.103 54.840 0.050 0.000 0.867 232 L CB 0.340 42.501 42.059 0.170 0.000 1.097 232 L HN 0.246 nan 8.230 nan 0.000 0.485 233 L N 1.302 122.284 121.223 -0.402 0.000 2.276 233 L HA 0.398 4.739 4.340 0.000 0.000 0.286 233 L C -0.784 175.816 176.870 -0.449 0.000 1.024 233 L CA -0.318 54.278 54.840 -0.406 0.000 0.826 233 L CB 0.683 42.491 42.059 -0.419 0.000 1.211 233 L HN 0.145 nan 8.230 nan 0.000 0.422 234 H N 2.261 121.303 119.070 -0.046 0.000 2.621 234 H HA 0.415 4.972 4.556 0.001 0.000 0.360 234 H C -0.698 174.693 175.328 0.105 0.000 1.163 234 H CA -0.725 55.338 56.048 0.026 0.000 1.194 234 H CB 2.184 31.953 29.762 0.010 0.000 1.649 234 H HN 0.385 nan 8.280 nan 0.000 0.532 235 T N 3.447 118.119 114.554 0.198 0.000 2.824 235 T HA 0.434 4.784 4.350 0.000 0.000 0.280 235 T C 0.015 174.728 174.700 0.022 0.000 0.995 235 T CA -0.841 61.311 62.100 0.087 0.000 1.009 235 T CB 0.500 69.412 68.868 0.073 0.000 0.955 235 T HN 0.340 nan 8.240 nan 0.000 0.452 236 L N 1.067 122.255 121.223 -0.058 0.000 2.415 236 L HA 0.628 4.968 4.340 0.000 0.000 0.268 236 L C 0.098 176.909 176.870 -0.097 0.000 0.984 236 L CA -1.179 53.630 54.840 -0.052 0.000 0.853 236 L CB 0.934 42.975 42.059 -0.029 0.000 1.215 236 L HN 0.323 nan 8.230 nan 0.000 0.419 237 R N 1.879 122.333 120.500 -0.077 0.000 2.640 237 R HA 0.316 4.656 4.340 0.000 0.000 0.270 237 R C 1.290 177.547 176.300 -0.072 0.000 1.024 237 R CA 0.971 57.021 56.100 -0.083 0.000 1.085 237 R CB 0.367 30.638 30.300 -0.049 0.000 0.963 237 R HN 1.082 nan 8.270 nan 0.000 0.426 238 G N 0.886 109.641 108.800 -0.076 0.000 2.189 238 G HA2 -0.296 3.664 3.960 0.000 0.000 0.267 238 G HA3 -0.296 3.664 3.960 0.000 0.000 0.267 238 G C 0.517 175.386 174.900 -0.051 0.000 0.975 238 G CA 0.542 45.610 45.100 -0.053 0.000 0.644 238 G HN 0.464 nan 8.290 nan 0.000 0.537 239 V N -1.369 118.503 119.914 -0.070 0.000 3.250 239 V HA 0.677 4.797 4.120 0.000 0.000 0.240 239 V C 1.689 177.741 176.094 -0.071 0.000 1.275 239 V CA 1.613 63.881 62.300 -0.053 0.000 1.206 239 V CB 0.235 32.036 31.823 -0.037 0.000 0.976 239 V HN 1.952 nan 8.190 nan 0.000 0.467 240 G N -0.574 108.131 108.800 -0.159 0.000 2.233 240 G HA2 0.050 4.010 3.960 0.000 0.000 0.162 240 G HA3 0.050 4.010 3.960 0.000 0.000 0.162 240 G C -1.657 173.015 174.900 -0.378 0.000 1.327 240 G CA -0.405 44.542 45.100 -0.256 0.000 1.187 240 G HN 0.085 nan 8.290 nan 0.000 0.479 241 Y N -1.320 119.075 120.300 0.158 0.000 2.536 241 Y HA 0.783 5.334 4.550 0.001 0.000 0.347 241 Y C 0.027 176.047 175.900 0.200 0.000 1.000 241 Y CA -0.775 57.436 58.100 0.185 0.000 1.051 241 Y CB 2.521 41.163 38.460 0.305 0.000 1.259 241 Y HN 0.721 nan 8.280 nan 0.000 0.468 242 V N 3.423 123.496 119.914 0.265 0.000 2.777 242 V HA 0.482 4.602 4.120 0.000 0.000 0.306 242 V C -1.836 174.275 176.094 0.028 0.000 1.112 242 V CA -0.815 61.574 62.300 0.148 0.000 0.917 242 V CB 2.030 33.904 31.823 0.084 0.000 1.018 242 V HN 0.647 nan 8.190 nan 0.000 0.426 243 L N 8.157 129.337 121.223 -0.073 0.000 2.261 243 L HA 0.810 5.151 4.340 0.000 0.000 0.289 243 L C -0.065 176.675 176.870 -0.216 0.000 1.059 243 L CA 0.517 55.229 54.840 -0.214 0.000 0.816 243 L CB 0.379 42.223 42.059 -0.358 0.000 1.191 243 L HN 0.855 nan 8.230 nan 0.000 0.431 244 R N 2.503 123.034 120.500 0.053 0.000 2.690 244 R HA 0.492 4.832 4.340 0.000 0.000 0.269 244 R C -1.188 175.329 176.300 0.363 0.000 1.037 244 R CA -0.955 55.257 56.100 0.187 0.000 0.877 244 R CB 0.832 31.162 30.300 0.050 0.000 1.255 244 R HN 0.419 nan 8.270 nan 0.000 0.467 245 E N 1.864 122.280 120.200 0.361 0.000 2.366 245 E HA 0.292 4.642 4.350 0.000 0.000 0.266 245 E C -1.977 174.683 176.600 0.100 0.000 1.051 245 E CA -1.725 54.803 56.400 0.213 0.000 0.884 245 E CB 0.937 30.697 29.700 0.098 0.000 1.006 245 E HN 0.392 nan 8.360 nan 0.000 0.417 246 P HA 0.000 nan 4.420 nan 0.000 0.216 246 P CA 0.000 63.108 63.100 0.014 0.000 0.800 246 P CB 0.000 31.740 31.700 0.067 0.000 0.726