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 3ol1_1_B DATA FIRST_RESID 148 DATA SEQUENCE DLYEEEXREL RRQVDQLTND KARVEVERDN LAEDIXRLRE KLQEEXLQRE DATA SEQUENCE EAENTLQSFR QDVDNASLAR LDLERKVESL QEEIAFLKKL HEEEIQELQA DATA SEQUENCE QI 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 D HA 0.000 nan 4.640 nan 0.000 0.175 148 D C 0.000 176.404 176.300 0.173 0.000 2.045 148 D CA 0.000 54.119 54.000 0.198 0.000 0.868 148 D CB 0.000 40.885 40.800 0.141 0.000 0.688 149 L N 0.236 121.537 121.223 0.130 0.000 2.492 149 L HA 0.098 4.438 4.340 -0.000 0.000 0.223 149 L C 1.348 178.330 176.870 0.185 0.000 1.132 149 L CA 0.794 55.687 54.840 0.088 0.000 0.850 149 L CB -0.579 41.480 42.059 -0.001 0.000 0.966 149 L HN 0.484 nan 8.230 nan 0.000 0.454 150 Y N -3.432 116.868 120.300 -0.000 0.000 2.781 150 Y HA 0.472 5.021 4.550 -0.000 0.000 0.326 150 Y C 1.128 177.028 175.900 -0.000 0.000 1.019 150 Y CA -0.473 57.627 58.100 -0.000 0.000 1.372 150 Y CB 0.033 38.493 38.460 -0.000 0.000 1.260 150 Y HN -0.029 nan 8.280 nan 0.000 0.546 151 E N 1.375 121.638 120.200 0.104 0.000 2.474 151 E HA -0.019 4.331 4.350 -0.000 0.000 0.195 151 E C 0.075 176.667 176.600 -0.012 0.000 1.039 151 E CA 0.292 56.681 56.400 -0.019 0.000 0.881 151 E CB 0.515 30.226 29.700 0.019 0.000 0.970 151 E HN 0.613 nan 8.360 nan 0.000 0.486 152 E N 0.707 120.922 120.200 0.025 0.000 2.499 152 E HA 0.114 4.464 4.350 -0.000 0.000 0.207 152 E C -0.507 176.102 176.600 0.016 0.000 1.034 152 E CA -0.090 56.321 56.400 0.019 0.000 1.098 152 E CB 0.336 30.056 29.700 0.034 0.000 1.148 152 E HN -0.023 nan 8.360 nan 0.000 0.447 156 E N 0.833 121.021 120.200 -0.020 0.000 2.447 156 E HA 0.184 4.534 4.350 -0.000 0.000 0.204 156 E C 1.108 177.700 176.600 -0.012 0.000 0.977 156 E CA 0.380 56.773 56.400 -0.012 0.000 0.950 156 E CB 0.779 30.475 29.700 -0.007 0.000 0.975 156 E HN 0.274 nan 8.360 nan 0.000 0.496 157 L N -0.359 120.852 121.223 -0.019 0.000 2.445 157 L HA 0.239 4.579 4.340 -0.000 0.000 0.207 157 L C 2.674 179.534 176.870 -0.018 0.000 1.053 157 L CA 0.069 54.898 54.840 -0.018 0.000 0.841 157 L CB -0.100 41.945 42.059 -0.024 0.000 1.074 157 L HN -0.048 nan 8.230 nan 0.000 0.479 158 R N 0.200 120.687 120.500 -0.023 0.000 2.152 158 R HA -0.164 4.176 4.340 -0.000 0.000 0.232 158 R C 2.314 178.605 176.300 -0.015 0.000 1.117 158 R CA 1.220 57.307 56.100 -0.020 0.000 0.981 158 R CB 0.000 30.286 30.300 -0.024 0.000 0.870 158 R HN 0.193 nan 8.270 nan 0.000 0.451 159 R N 0.421 120.913 120.500 -0.013 0.000 2.089 159 R HA -0.160 4.180 4.340 -0.000 0.000 0.222 159 R C 2.052 178.347 176.300 -0.008 0.000 1.151 159 R CA 1.856 57.951 56.100 -0.010 0.000 0.908 159 R CB -0.342 29.953 30.300 -0.008 0.000 0.813 159 R HN 0.173 nan 8.270 nan 0.000 0.440 160 Q N -0.199 119.597 119.800 -0.007 0.000 2.188 160 Q HA -0.281 4.059 4.340 -0.000 0.000 0.217 160 Q C 2.088 178.084 176.000 -0.006 0.000 1.018 160 Q CA 2.734 58.534 55.803 -0.006 0.000 0.910 160 Q CB -0.373 28.361 28.738 -0.006 0.000 0.979 160 Q HN 0.292 nan 8.270 nan 0.000 0.413 161 V N 1.404 121.313 119.914 -0.008 0.000 2.217 161 V HA -0.364 3.756 4.120 -0.000 0.000 0.248 161 V C 1.804 177.894 176.094 -0.007 0.000 1.050 161 V CA 2.391 64.686 62.300 -0.008 0.000 1.007 161 V CB -0.686 31.131 31.823 -0.010 0.000 0.639 161 V HN 0.495 nan 8.190 nan 0.000 0.452 162 D N -0.846 119.550 120.400 -0.007 0.000 2.133 162 D HA -0.263 4.377 4.640 -0.000 0.000 0.195 162 D C 2.106 178.403 176.300 -0.005 0.000 0.997 162 D CA 2.008 56.004 54.000 -0.006 0.000 0.840 162 D CB -0.197 40.599 40.800 -0.007 0.000 0.947 162 D HN 0.543 nan 8.370 nan 0.000 0.452 163 Q N 1.040 120.837 119.800 -0.005 0.000 1.942 163 Q HA -0.117 4.223 4.340 -0.000 0.000 0.203 163 Q C 2.450 178.448 176.000 -0.003 0.000 0.987 163 Q CA 1.138 56.939 55.803 -0.004 0.000 0.844 163 Q CB -0.620 28.116 28.738 -0.003 0.000 0.911 163 Q HN 0.260 nan 8.270 nan 0.000 0.423 164 L N 0.025 121.245 121.223 -0.004 0.000 2.034 164 L HA -0.316 4.024 4.340 -0.000 0.000 0.217 164 L C 2.471 179.339 176.870 -0.003 0.000 1.077 164 L CA 1.974 56.812 54.840 -0.003 0.000 0.769 164 L CB -1.139 40.918 42.059 -0.003 0.000 0.890 164 L HN 0.406 nan 8.230 nan 0.000 0.435 165 T N -0.335 114.217 114.554 -0.004 0.000 2.607 165 T HA -0.228 4.122 4.350 -0.000 0.000 0.267 165 T C 1.593 176.291 174.700 -0.003 0.000 1.049 165 T CA 2.138 64.236 62.100 -0.004 0.000 1.162 165 T CB -0.496 68.369 68.868 -0.004 0.000 0.863 165 T HN 0.455 nan 8.240 nan 0.000 0.424 166 N N 0.692 119.390 118.700 -0.003 0.000 2.036 166 N HA -0.157 4.583 4.740 -0.000 0.000 0.195 166 N C 1.594 177.103 175.510 -0.002 0.000 1.037 166 N CA 1.425 54.473 53.050 -0.003 0.000 0.855 166 N CB -0.270 38.215 38.487 -0.003 0.000 1.033 166 N HN 0.307 nan 8.380 nan 0.000 0.423 167 D N 0.446 120.844 120.400 -0.002 0.000 2.190 167 D HA -0.144 4.496 4.640 -0.000 0.000 0.200 167 D C 1.702 178.001 176.300 -0.002 0.000 0.992 167 D CA 1.092 55.091 54.000 -0.002 0.000 0.854 167 D CB 0.031 40.830 40.800 -0.002 0.000 0.936 167 D HN 0.211 nan 8.370 nan 0.000 0.462 168 K N -0.350 120.049 120.400 -0.002 0.000 2.186 168 K HA 0.107 4.427 4.320 -0.000 0.000 0.202 168 K C 1.915 178.513 176.600 -0.002 0.000 1.052 168 K CA 0.645 56.931 56.287 -0.002 0.000 0.965 168 K CB 0.139 32.638 32.500 -0.002 0.000 0.746 168 K HN 0.060 nan 8.250 nan 0.000 0.457 169 A N 1.293 124.112 122.820 -0.002 0.000 1.930 169 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 169 A C 2.052 179.635 177.584 -0.002 0.000 1.175 169 A CA 1.194 53.229 52.037 -0.002 0.000 0.627 169 A CB -0.362 18.637 19.000 -0.002 0.000 0.815 169 A HN 0.257 nan 8.150 nan 0.000 0.443 170 R N -0.482 120.017 120.500 -0.002 0.000 2.115 170 R HA -0.022 4.318 4.340 -0.000 0.000 0.226 170 R C 1.647 177.946 176.300 -0.002 0.000 1.100 170 R CA 1.370 57.469 56.100 -0.002 0.000 0.980 170 R CB -0.174 30.125 30.300 -0.002 0.000 0.875 170 R HN 0.299 nan 8.270 nan 0.000 0.445 171 V N 1.197 121.110 119.914 -0.002 0.000 2.667 171 V HA -0.130 3.990 4.120 -0.000 0.000 0.252 171 V C 1.857 177.950 176.094 -0.001 0.000 1.065 171 V CA 1.590 63.889 62.300 -0.001 0.000 1.083 171 V CB -0.242 31.580 31.823 -0.001 0.000 0.692 171 V HN 0.375 nan 8.190 nan 0.000 0.468 172 E N 0.005 120.204 120.200 -0.002 0.000 2.028 172 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 172 E C 2.364 178.963 176.600 -0.002 0.000 0.988 172 E CA 1.278 57.677 56.400 -0.002 0.000 0.799 172 E CB -0.316 29.383 29.700 -0.002 0.000 0.755 172 E HN 0.380 nan 8.360 nan 0.000 0.447 173 V N 1.952 121.865 119.914 -0.002 0.000 2.317 173 V HA -0.320 3.800 4.120 -0.000 0.000 0.251 173 V C 2.151 178.245 176.094 -0.002 0.000 1.065 173 V CA 2.004 64.303 62.300 -0.002 0.000 1.049 173 V CB -0.405 31.417 31.823 -0.002 0.000 0.651 173 V HN 0.279 nan 8.190 nan 0.000 0.450 174 E N -0.641 119.559 120.200 -0.001 0.000 2.058 174 E HA -0.286 4.064 4.350 -0.000 0.000 0.194 174 E C 2.433 179.032 176.600 -0.001 0.000 0.997 174 E CA 1.593 57.992 56.400 -0.001 0.000 0.801 174 E CB -0.253 29.447 29.700 -0.001 0.000 0.746 174 E HN 0.504 nan 8.360 nan 0.000 0.450 175 R N 0.990 121.489 120.500 -0.001 0.000 2.073 175 R HA -0.176 4.164 4.340 -0.000 0.000 0.234 175 R C 1.636 177.936 176.300 -0.001 0.000 1.134 175 R CA 1.942 58.041 56.100 -0.001 0.000 0.952 175 R CB -0.076 30.223 30.300 -0.001 0.000 0.850 175 R HN 0.104 nan 8.270 nan 0.000 0.433 176 D N 0.057 120.456 120.400 -0.002 0.000 2.178 176 D HA -0.137 4.503 4.640 -0.000 0.000 0.201 176 D C 1.341 177.640 176.300 -0.002 0.000 0.980 176 D CA 1.222 55.221 54.000 -0.002 0.000 0.842 176 D CB -0.281 40.518 40.800 -0.002 0.000 0.948 176 D HN 0.504 nan 8.370 nan 0.000 0.472 177 N N 0.287 118.986 118.700 -0.002 0.000 2.135 177 N HA -0.018 4.722 4.740 -0.000 0.000 0.186 177 N C 2.129 177.638 175.510 -0.002 0.000 1.027 177 N CA 0.302 53.351 53.050 -0.002 0.000 0.849 177 N CB 0.046 38.532 38.487 -0.002 0.000 1.002 177 N HN 0.065 nan 8.380 nan 0.000 0.425 178 L N 1.217 122.440 121.223 -0.002 0.000 2.012 178 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 178 L C 2.674 179.543 176.870 -0.002 0.000 1.073 178 L CA 1.073 55.912 54.840 -0.002 0.000 0.748 178 L CB -0.692 41.367 42.059 -0.002 0.000 0.891 178 L HN 0.216 nan 8.230 nan 0.000 0.431 179 A N 0.054 122.873 122.820 -0.002 0.000 1.892 179 A HA -0.295 4.025 4.320 -0.000 0.000 0.218 179 A C 2.195 179.778 177.584 -0.002 0.000 1.188 179 A CA 2.243 54.279 52.037 -0.002 0.000 0.631 179 A CB -0.521 18.479 19.000 -0.002 0.000 0.822 179 A HN 0.448 nan 8.150 nan 0.000 0.447 180 E N 0.505 120.704 120.200 -0.002 0.000 2.028 180 E HA -0.159 4.191 4.350 -0.000 0.000 0.190 180 E C 1.511 178.110 176.600 -0.002 0.000 0.984 180 E CA 1.625 58.024 56.400 -0.002 0.000 0.800 180 E CB -0.383 29.316 29.700 -0.002 0.000 0.758 180 E HN 0.537 nan 8.360 nan 0.000 0.448 181 D N 0.592 120.991 120.400 -0.002 0.000 2.133 181 D HA -0.162 4.478 4.640 -0.000 0.000 0.195 181 D C 1.107 177.406 176.300 -0.002 0.000 0.997 181 D CA 0.886 54.885 54.000 -0.002 0.000 0.840 181 D CB -0.307 40.492 40.800 -0.002 0.000 0.947 181 D HN 0.292 nan 8.370 nan 0.000 0.452 185 L N 1.339 122.560 121.223 -0.003 0.000 2.042 185 L HA -0.091 4.249 4.340 -0.000 0.000 0.210 185 L C 2.447 179.315 176.870 -0.003 0.000 1.076 185 L CA 1.685 56.523 54.840 -0.003 0.000 0.749 185 L CB -0.442 41.615 42.059 -0.003 0.000 0.893 185 L HN 0.236 nan 8.230 nan 0.000 0.432 186 R N -0.039 120.459 120.500 -0.003 0.000 2.083 186 R HA -0.206 4.134 4.340 -0.000 0.000 0.237 186 R C 2.221 178.518 176.300 -0.004 0.000 1.137 186 R CA 1.669 57.767 56.100 -0.003 0.000 0.951 186 R CB -0.261 30.037 30.300 -0.003 0.000 0.851 186 R HN 0.382 nan 8.270 nan 0.000 0.434 187 E N 0.511 120.709 120.200 -0.004 0.000 2.049 187 E HA -0.250 4.100 4.350 -0.000 0.000 0.198 187 E C 1.960 178.558 176.600 -0.004 0.000 1.007 187 E CA 1.796 58.194 56.400 -0.004 0.000 0.809 187 E CB 0.020 29.718 29.700 -0.003 0.000 0.749 187 E HN 0.133 nan 8.360 nan 0.000 0.450 188 K N 0.116 120.513 120.400 -0.004 0.000 2.057 188 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 188 K C 2.098 178.695 176.600 -0.005 0.000 1.049 188 K CA 1.081 57.365 56.287 -0.005 0.000 0.931 188 K CB -0.179 32.319 32.500 -0.004 0.000 0.714 188 K HN 0.073 nan 8.250 nan 0.000 0.440 189 L N 1.511 122.731 121.223 -0.005 0.000 2.046 189 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 189 L C 2.130 178.997 176.870 -0.006 0.000 1.077 189 L CA 1.751 56.588 54.840 -0.006 0.000 0.747 189 L CB -0.609 41.447 42.059 -0.005 0.000 0.896 189 L HN 0.294 nan 8.230 nan 0.000 0.432 190 Q N -0.268 119.529 119.800 -0.006 0.000 2.124 190 Q HA -0.227 4.113 4.340 -0.000 0.000 0.202 190 Q C 2.124 178.119 176.000 -0.008 0.000 0.977 190 Q CA 1.834 57.633 55.803 -0.006 0.000 0.850 190 Q CB -0.164 28.571 28.738 -0.006 0.000 0.901 190 Q HN 0.673 nan 8.270 nan 0.000 0.429 191 E N 0.580 120.775 120.200 -0.007 0.000 2.023 191 E HA -0.130 4.220 4.350 -0.000 0.000 0.196 191 E C 0.676 177.270 176.600 -0.010 0.000 1.003 191 E CA 0.540 56.935 56.400 -0.008 0.000 0.809 191 E CB 0.098 29.794 29.700 -0.007 0.000 0.755 191 E HN 0.282 nan 8.360 nan 0.000 0.449 195 Q N 0.439 120.228 119.800 -0.019 0.000 2.002 195 Q HA -0.210 4.130 4.340 -0.000 0.000 0.204 195 Q C 1.914 177.898 176.000 -0.028 0.000 0.988 195 Q CA 2.414 58.203 55.803 -0.023 0.000 0.843 195 Q CB -0.116 28.610 28.738 -0.020 0.000 0.908 195 Q HN 0.300 nan 8.270 nan 0.000 0.420 196 R N 1.118 121.603 120.500 -0.024 0.000 2.113 196 R HA -0.263 4.076 4.340 -0.000 0.000 0.244 196 R C 1.959 178.240 176.300 -0.031 0.000 1.142 196 R CA 2.060 58.144 56.100 -0.027 0.000 0.953 196 R CB -0.211 30.077 30.300 -0.021 0.000 0.860 196 R HN 0.312 nan 8.270 nan 0.000 0.438 197 E N 0.215 120.399 120.200 -0.027 0.000 2.049 197 E HA -0.222 4.128 4.350 -0.000 0.000 0.198 197 E C 1.942 178.519 176.600 -0.038 0.000 1.007 197 E CA 1.890 58.273 56.400 -0.028 0.000 0.809 197 E CB 0.013 29.700 29.700 -0.022 0.000 0.749 197 E HN 0.441 nan 8.360 nan 0.000 0.450 198 E N -0.187 119.988 120.200 -0.040 0.000 2.049 198 E HA -0.296 4.054 4.350 -0.000 0.000 0.198 198 E C 2.071 178.624 176.600 -0.078 0.000 1.007 198 E CA 1.073 57.441 56.400 -0.053 0.000 0.809 198 E CB -0.238 29.433 29.700 -0.048 0.000 0.749 198 E HN 0.355 nan 8.360 nan 0.000 0.450 199 A N 1.450 124.226 122.820 -0.074 0.000 1.865 199 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 199 A C 1.951 179.476 177.584 -0.100 0.000 1.191 199 A CA 1.805 53.786 52.037 -0.094 0.000 0.623 199 A CB -0.604 18.355 19.000 -0.068 0.000 0.826 199 A HN 0.215 nan 8.150 nan 0.000 0.444 200 E N -0.398 119.761 120.200 -0.068 0.000 2.204 200 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 200 E C 1.711 178.273 176.600 -0.063 0.000 0.990 200 E CA 1.014 57.380 56.400 -0.057 0.000 0.821 200 E CB -0.134 29.544 29.700 -0.036 0.000 0.750 200 E HN 0.550 nan 8.360 nan 0.000 0.477 201 N N -0.067 118.591 118.700 -0.069 0.000 2.173 201 N HA -0.064 4.676 4.740 -0.000 0.000 0.184 201 N C 1.839 177.285 175.510 -0.105 0.000 1.025 201 N CA 1.044 54.056 53.050 -0.063 0.000 0.852 201 N CB -0.430 38.028 38.487 -0.047 0.000 0.998 201 N HN 0.002 nan 8.380 nan 0.000 0.427 202 T N 1.748 116.197 114.554 -0.175 0.000 2.849 202 T HA -0.110 4.240 4.350 -0.000 0.000 0.270 202 T C 1.791 176.182 174.700 -0.515 0.000 1.066 202 T CA 0.674 62.561 62.100 -0.355 0.000 1.130 202 T CB -0.122 68.511 68.868 -0.393 0.000 0.864 202 T HN 0.090 nan 8.240 nan 0.000 0.481 203 L N 0.674 121.728 121.223 -0.283 0.000 2.209 203 L HA 0.190 4.530 4.340 -0.000 0.000 0.207 203 L C 2.344 179.198 176.870 -0.026 0.000 1.094 203 L CA 1.526 56.264 54.840 -0.171 0.000 0.790 203 L CB -0.723 41.276 42.059 -0.100 0.000 0.932 203 L HN 0.107 nan 8.230 nan 0.000 0.447 204 Q N -0.702 119.083 119.800 -0.024 0.000 2.079 204 Q HA -0.200 4.140 4.340 -0.000 0.000 0.200 204 Q C 2.267 178.309 176.000 0.070 0.000 0.974 204 Q CA 1.875 57.691 55.803 0.021 0.000 0.840 204 Q CB -0.105 28.637 28.738 0.006 0.000 0.898 204 Q HN 0.636 nan 8.270 nan 0.000 0.430 205 S N -0.151 115.600 115.700 0.086 0.000 2.353 205 S HA -0.120 4.350 4.470 -0.000 0.000 0.222 205 S C 1.639 176.428 174.600 0.315 0.000 1.035 205 S CA 1.053 59.359 58.200 0.177 0.000 1.025 205 S CB -0.360 62.963 63.200 0.204 0.000 0.902 205 S HN 0.433 nan 8.310 nan 0.000 0.440 206 F N 2.018 121.968 119.950 -0.001 0.000 2.494 206 F HA 0.133 4.660 4.527 -0.000 0.000 0.298 206 F C 2.438 178.237 175.800 -0.001 0.000 1.106 206 F CA 0.442 58.441 58.000 -0.001 0.000 1.452 206 F CB -0.559 38.441 39.000 -0.001 0.000 1.085 206 F HN 0.234 nan 8.300 nan 0.000 0.569 207 R N -0.568 120.041 120.500 0.181 0.000 2.161 207 R HA -0.046 4.294 4.340 -0.000 0.000 0.213 207 R C 2.117 178.454 176.300 0.062 0.000 1.055 207 R CA 0.350 56.507 56.100 0.095 0.000 0.996 207 R CB -0.103 30.238 30.300 0.068 0.000 0.901 207 R HN 0.262 nan 8.270 nan 0.000 0.456 208 Q N 1.048 120.889 119.800 0.068 0.000 2.020 208 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 208 Q C 1.560 177.571 176.000 0.019 0.000 0.982 208 Q CA 1.534 57.361 55.803 0.040 0.000 0.838 208 Q CB -0.324 28.441 28.738 0.045 0.000 0.899 208 Q HN 0.355 nan 8.270 nan 0.000 0.423 209 D N 0.483 120.888 120.400 0.008 0.000 2.103 209 D HA -0.146 4.494 4.640 -0.000 0.000 0.190 209 D C 2.108 178.389 176.300 -0.030 0.000 0.997 209 D CA 1.276 55.255 54.000 -0.036 0.000 0.833 209 D CB -0.630 40.104 40.800 -0.110 0.000 0.961 209 D HN 0.063 nan 8.370 nan 0.000 0.447 210 V N 1.291 121.193 119.914 -0.019 0.000 2.453 210 V HA -0.238 3.882 4.120 -0.000 0.000 0.252 210 V C 1.658 177.750 176.094 -0.004 0.000 1.068 210 V CA 1.972 64.265 62.300 -0.012 0.000 1.070 210 V CB -0.529 31.297 31.823 0.006 0.000 0.664 210 V HN 0.034 nan 8.190 nan 0.000 0.461 211 D N -0.744 119.657 120.400 0.003 0.000 2.240 211 D HA -0.039 4.601 4.640 -0.000 0.000 0.206 211 D C 2.075 178.374 176.300 -0.002 0.000 0.963 211 D CA 0.774 54.775 54.000 0.003 0.000 0.863 211 D CB -0.200 40.606 40.800 0.009 0.000 0.973 211 D HN 0.510 nan 8.370 nan 0.000 0.501 212 N N 0.296 118.993 118.700 -0.005 0.000 2.080 212 N HA -0.122 4.618 4.740 -0.000 0.000 0.189 212 N C 1.834 177.336 175.510 -0.013 0.000 1.036 212 N CA 0.983 54.027 53.050 -0.009 0.000 0.846 212 N CB 0.004 38.484 38.487 -0.012 0.000 1.015 212 N HN 0.050 nan 8.380 nan 0.000 0.423 213 A N 0.632 123.440 122.820 -0.020 0.000 1.892 213 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 213 A C 2.290 179.865 177.584 -0.015 0.000 1.188 213 A CA 2.005 54.029 52.037 -0.022 0.000 0.631 213 A CB -1.129 17.853 19.000 -0.030 0.000 0.822 213 A HN 0.297 nan 8.150 nan 0.000 0.447 214 S N -0.920 114.773 115.700 -0.012 0.000 2.365 214 S HA -0.174 4.296 4.470 -0.000 0.000 0.225 214 S C 1.866 176.462 174.600 -0.007 0.000 1.039 214 S CA 1.762 59.957 58.200 -0.008 0.000 1.033 214 S CB -0.461 62.736 63.200 -0.004 0.000 0.887 214 S HN 0.330 nan 8.310 nan 0.000 0.447 215 L N 1.507 122.726 121.223 -0.007 0.000 2.012 215 L HA -0.014 4.326 4.340 -0.000 0.000 0.210 215 L C 2.767 179.633 176.870 -0.008 0.000 1.073 215 L CA 2.047 56.883 54.840 -0.006 0.000 0.748 215 L CB -1.448 40.608 42.059 -0.005 0.000 0.891 215 L HN 0.374 nan 8.230 nan 0.000 0.431 216 A N -0.811 122.004 122.820 -0.009 0.000 1.877 216 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 216 A C 2.426 180.004 177.584 -0.010 0.000 1.186 216 A CA 1.596 53.627 52.037 -0.010 0.000 0.620 216 A CB -0.534 18.459 19.000 -0.013 0.000 0.822 216 A HN 0.349 nan 8.150 nan 0.000 0.443 217 R N -0.611 119.883 120.500 -0.010 0.000 2.154 217 R HA -0.130 4.210 4.340 -0.000 0.000 0.248 217 R C 1.909 178.204 176.300 -0.008 0.000 1.155 217 R CA 1.488 57.582 56.100 -0.010 0.000 0.979 217 R CB -0.472 29.822 30.300 -0.010 0.000 0.869 217 R HN 0.531 nan 8.270 nan 0.000 0.452 218 L N -0.514 120.705 121.223 -0.007 0.000 2.131 218 L HA -0.111 4.229 4.340 -0.000 0.000 0.206 218 L C 1.830 178.696 176.870 -0.007 0.000 1.087 218 L CA 1.097 55.934 54.840 -0.006 0.000 0.767 218 L CB -0.355 41.701 42.059 -0.005 0.000 0.917 218 L HN 0.128 nan 8.230 nan 0.000 0.441 219 D N 0.180 120.576 120.400 -0.007 0.000 2.144 219 D HA -0.144 4.496 4.640 -0.000 0.000 0.200 219 D C 2.365 178.660 176.300 -0.008 0.000 0.978 219 D CA 0.914 54.909 54.000 -0.008 0.000 0.833 219 D CB 0.177 40.972 40.800 -0.008 0.000 0.961 219 D HN 0.136 nan 8.370 nan 0.000 0.470 220 L N 0.194 121.412 121.223 -0.008 0.000 2.005 220 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 220 L C 2.332 179.198 176.870 -0.007 0.000 1.072 220 L CA 1.156 55.992 54.840 -0.008 0.000 0.744 220 L CB -0.523 41.532 42.059 -0.008 0.000 0.895 220 L HN 0.045 nan 8.230 nan 0.000 0.433 221 E N -0.416 119.781 120.200 -0.006 0.000 2.284 221 E HA -0.258 4.092 4.350 -0.000 0.000 0.200 221 E C 2.215 178.812 176.600 -0.005 0.000 1.008 221 E CA 0.978 57.376 56.400 -0.005 0.000 0.829 221 E CB 0.078 29.775 29.700 -0.005 0.000 0.744 221 E HN 0.188 nan 8.360 nan 0.000 0.491 222 R N 0.411 120.908 120.500 -0.006 0.000 2.064 222 R HA 0.003 4.343 4.340 -0.000 0.000 0.221 222 R C 1.961 178.256 176.300 -0.008 0.000 1.136 222 R CA 1.059 57.155 56.100 -0.007 0.000 0.980 222 R CB -0.438 29.857 30.300 -0.008 0.000 0.876 222 R HN -0.114 nan 8.270 nan 0.000 0.437 223 K N 0.447 120.842 120.400 -0.008 0.000 2.074 223 K HA -0.085 4.235 4.320 -0.000 0.000 0.209 223 K C 1.734 178.330 176.600 -0.007 0.000 1.048 223 K CA 1.701 57.982 56.287 -0.009 0.000 0.926 223 K CB -0.700 31.795 32.500 -0.008 0.000 0.713 223 K HN 0.005 nan 8.250 nan 0.000 0.444 224 V N 1.022 120.933 119.914 -0.005 0.000 2.287 224 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 224 V C 2.410 178.504 176.094 -0.001 0.000 1.053 224 V CA 2.322 64.620 62.300 -0.003 0.000 1.027 224 V CB -0.519 31.302 31.823 -0.003 0.000 0.646 224 V HN 0.499 nan 8.190 nan 0.000 0.447 225 E N 0.411 120.610 120.200 -0.002 0.000 2.058 225 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 225 E C 2.354 178.954 176.600 -0.001 0.000 0.997 225 E CA 1.818 58.217 56.400 -0.001 0.000 0.801 225 E CB -0.125 29.573 29.700 -0.003 0.000 0.746 225 E HN 0.783 nan 8.360 nan 0.000 0.450 226 S N 0.460 116.156 115.700 -0.007 0.000 2.383 226 S HA -0.122 4.348 4.470 -0.000 0.000 0.227 226 S C 2.084 176.681 174.600 -0.005 0.000 1.026 226 S CA 0.702 58.895 58.200 -0.012 0.000 0.981 226 S CB -0.493 62.695 63.200 -0.019 0.000 0.818 226 S HN 0.237 nan 8.310 nan 0.000 0.472 227 L N 1.207 122.429 121.223 -0.001 0.000 2.131 227 L HA -0.139 4.200 4.340 -0.000 0.000 0.210 227 L C 3.044 179.922 176.870 0.015 0.000 1.092 227 L CA 1.384 56.227 54.840 0.005 0.000 0.759 227 L CB -0.662 41.399 42.059 0.003 0.000 0.903 227 L HN 0.440 nan 8.230 nan 0.000 0.435 228 Q N -0.109 119.699 119.800 0.013 0.000 2.084 228 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 228 Q C 2.025 178.044 176.000 0.033 0.000 0.978 228 Q CA 1.528 57.343 55.803 0.020 0.000 0.844 228 Q CB -0.080 28.667 28.738 0.015 0.000 0.898 228 Q HN 0.603 nan 8.270 nan 0.000 0.426 229 E N 1.123 121.341 120.200 0.030 0.000 2.028 229 E HA -0.215 4.135 4.350 -0.000 0.000 0.191 229 E C 1.952 178.602 176.600 0.083 0.000 0.988 229 E CA 1.005 57.433 56.400 0.047 0.000 0.799 229 E CB -0.111 29.601 29.700 0.019 0.000 0.755 229 E HN 0.360 nan 8.360 nan 0.000 0.447 230 E N 1.291 121.522 120.200 0.052 0.000 2.130 230 E HA -0.236 4.114 4.350 -0.000 0.000 0.196 230 E C 2.102 178.781 176.600 0.132 0.000 0.998 230 E CA 1.077 57.527 56.400 0.083 0.000 0.806 230 E CB -0.094 29.625 29.700 0.032 0.000 0.738 230 E HN 0.250 nan 8.360 nan 0.000 0.459 231 I N 0.819 121.438 120.570 0.082 0.000 2.179 231 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 231 I C 2.642 178.808 176.117 0.081 0.000 1.088 231 I CA 1.059 62.399 61.300 0.066 0.000 1.357 231 I CB -0.507 37.516 38.000 0.038 0.000 1.051 231 I HN 0.248 nan 8.210 nan 0.000 0.409 232 A N 0.753 123.627 122.820 0.090 0.000 1.883 232 A HA -0.288 4.031 4.320 -0.000 0.000 0.217 232 A C 2.261 179.913 177.584 0.112 0.000 1.186 232 A CA 1.639 53.728 52.037 0.086 0.000 0.624 232 A CB -1.139 17.912 19.000 0.085 0.000 0.822 232 A HN 0.435 nan 8.150 nan 0.000 0.444 233 F N 0.526 120.483 119.950 0.011 0.000 2.069 233 F HA -0.211 4.316 4.527 -0.000 0.000 0.298 233 F C 2.065 177.878 175.800 0.021 0.000 1.113 233 F CA 1.991 60.000 58.000 0.014 0.000 1.214 233 F CB -0.284 38.722 39.000 0.010 0.000 0.978 233 F HN 0.160 nan 8.300 nan 0.000 0.474 234 L N 0.228 121.548 121.223 0.162 0.000 2.021 234 L HA -0.332 4.008 4.340 -0.000 0.000 0.215 234 L C 2.510 179.368 176.870 -0.021 0.000 1.074 234 L CA 1.990 56.863 54.840 0.056 0.000 0.760 234 L CB -0.773 41.336 42.059 0.083 0.000 0.889 234 L HN 0.174 nan 8.230 nan 0.000 0.433 235 K N -0.361 120.040 120.400 0.003 0.000 2.026 235 K HA -0.211 4.109 4.320 -0.000 0.000 0.208 235 K C 2.210 178.801 176.600 -0.016 0.000 1.048 235 K CA 1.022 57.321 56.287 0.020 0.000 0.929 235 K CB -0.217 32.297 32.500 0.023 0.000 0.713 235 K HN 0.088 nan 8.250 nan 0.000 0.439 236 K N 1.283 121.632 120.400 -0.085 0.000 2.160 236 K HA -0.175 4.145 4.320 -0.000 0.000 0.206 236 K C 1.914 178.410 176.600 -0.174 0.000 1.047 236 K CA 1.400 57.611 56.287 -0.127 0.000 0.930 236 K CB -0.051 32.355 32.500 -0.157 0.000 0.720 236 K HN 0.015 nan 8.250 nan 0.000 0.450 237 L N -0.320 120.753 121.223 -0.250 0.000 2.127 237 L HA -0.052 4.288 4.340 -0.000 0.000 0.203 237 L C 2.488 179.308 176.870 -0.083 0.000 1.080 237 L CA 1.512 56.222 54.840 -0.215 0.000 0.768 237 L CB -1.050 40.829 42.059 -0.301 0.000 0.924 237 L HN 0.293 nan 8.230 nan 0.000 0.444 238 H N -0.271 118.730 119.070 -0.116 0.000 2.390 238 H HA -0.202 4.354 4.556 -0.000 0.000 0.298 238 H C 2.121 177.413 175.328 -0.059 0.000 1.106 238 H CA 1.841 57.848 56.048 -0.068 0.000 1.297 238 H CB 0.251 29.983 29.762 -0.049 0.000 1.375 238 H HN 0.225 nan 8.280 nan 0.000 0.509 239 E N 0.679 120.814 120.200 -0.108 0.000 2.051 239 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 239 E C 2.118 178.628 176.600 -0.150 0.000 0.991 239 E CA 1.710 58.026 56.400 -0.141 0.000 0.799 239 E CB -0.116 29.541 29.700 -0.071 0.000 0.748 239 E HN 0.715 nan 8.360 nan 0.000 0.449 240 E N 0.159 120.286 120.200 -0.120 0.000 2.153 240 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 240 E C 2.003 178.539 176.600 -0.107 0.000 0.988 240 E CA 0.785 57.125 56.400 -0.101 0.000 0.811 240 E CB -0.043 29.602 29.700 -0.092 0.000 0.746 240 E HN 0.282 nan 8.360 nan 0.000 0.466 241 E N 0.850 120.970 120.200 -0.134 0.000 2.015 241 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 241 E C 2.259 178.768 176.600 -0.152 0.000 0.991 241 E CA 1.087 57.414 56.400 -0.123 0.000 0.802 241 E CB -0.138 29.497 29.700 -0.108 0.000 0.759 241 E HN 0.347 nan 8.360 nan 0.000 0.447 242 I N -0.304 120.115 120.570 -0.253 0.000 3.176 242 I HA -0.107 4.063 4.170 -0.000 0.000 0.275 242 I C 2.093 178.132 176.117 -0.129 0.000 1.298 242 I CA 0.904 62.082 61.300 -0.202 0.000 1.445 242 I CB -0.229 37.607 38.000 -0.273 0.000 1.075 242 I HN -0.103 nan 8.210 nan 0.000 0.482 243 Q N 2.048 121.777 119.800 -0.119 0.000 2.033 243 Q HA -0.170 4.170 4.340 -0.000 0.000 0.196 243 Q C 2.225 178.189 176.000 -0.060 0.000 0.970 243 Q CA 2.286 58.041 55.803 -0.081 0.000 0.828 243 Q CB -0.321 28.372 28.738 -0.076 0.000 0.895 243 Q HN 0.827 nan 8.270 nan 0.000 0.440 244 E N -0.584 119.582 120.200 -0.058 0.000 2.216 244 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 244 E C 1.648 178.225 176.600 -0.039 0.000 0.988 244 E CA 0.462 56.837 56.400 -0.042 0.000 0.834 244 E CB -0.222 29.456 29.700 -0.037 0.000 0.772 244 E HN 0.278 nan 8.360 nan 0.000 0.479 245 L N 0.836 122.030 121.223 -0.048 0.000 2.275 245 L HA -0.104 4.236 4.340 -0.000 0.000 0.215 245 L C 2.388 179.237 176.870 -0.035 0.000 1.119 245 L CA 1.300 56.115 54.840 -0.041 0.000 0.790 245 L CB -0.507 41.522 42.059 -0.050 0.000 0.919 245 L HN 0.341 nan 8.230 nan 0.000 0.443 246 Q N -0.527 119.250 119.800 -0.039 0.000 2.134 246 Q HA 0.037 4.377 4.340 -0.000 0.000 0.195 246 Q C 1.853 177.838 176.000 -0.024 0.000 0.958 246 Q CA 1.057 56.841 55.803 -0.031 0.000 0.840 246 Q CB 0.093 28.811 28.738 -0.034 0.000 0.918 246 Q HN 0.408 nan 8.270 nan 0.000 0.467 247 A N 0.937 123.742 122.820 -0.025 0.000 2.268 247 A HA -0.062 4.258 4.320 -0.000 0.000 0.221 247 A C 1.102 178.675 177.584 -0.017 0.000 1.287 247 A CA 0.460 52.485 52.037 -0.020 0.000 0.902 247 A CB -0.200 18.788 19.000 -0.020 0.000 0.877 247 A HN 0.288 nan 8.150 nan 0.000 0.487 248 Q N -0.347 119.442 119.800 -0.018 0.000 2.063 248 Q HA 0.348 4.688 4.340 -0.000 0.000 0.245 248 Q C -0.732 175.260 176.000 -0.013 0.000 0.828 248 Q CA -0.123 55.671 55.803 -0.015 0.000 1.089 248 Q CB 0.325 29.053 28.738 -0.016 0.000 1.232 248 Q HN 0.426 nan 8.270 nan 0.000 0.445 249 I N 0.000 120.562 120.570 -0.013 0.000 2.984 249 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 249 I CA 0.000 61.293 61.300 -0.012 0.000 1.566 249 I CB 0.000 37.992 38.000 -0.013 0.000 1.214 249 I HN 0.000 nan 8.210 nan 0.000 0.494