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 2pv2_1_A DATA FIRST_RESID 172 DATA SEQUENCE TELNLSHILI PLPENPTSDQ VNEAESQARA IVDQARNGAD FGKLAIAHSA DATA SEQUENCE DQQALNGGQM GWGRIQELPG IFAQALSTAK KGDIVGPIRS GVGFHILKVN DATA SEQUENCE DLR 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 172 T HA 0.000 nan 4.350 nan 0.000 0.228 172 T C 0.000 174.742 174.700 0.070 0.000 1.109 172 T CA 0.000 62.126 62.100 0.043 0.000 1.349 172 T CB 0.000 68.893 68.868 0.041 0.000 0.612 173 E N 2.123 122.385 120.200 0.104 0.000 2.238 173 E HA 0.732 5.085 4.350 0.006 0.000 0.267 173 E C -1.127 175.661 176.600 0.312 0.000 0.887 173 E CA -0.987 55.530 56.400 0.195 0.000 0.769 173 E CB 1.922 31.722 29.700 0.167 0.000 1.187 173 E HN 0.276 nan 8.360 nan 0.000 0.416 174 L N 1.961 123.368 121.223 0.306 0.000 2.370 174 L HA 0.419 4.762 4.340 0.006 0.000 0.266 174 L C -0.309 176.542 176.870 -0.032 0.000 1.002 174 L CA -0.790 54.144 54.840 0.155 0.000 0.818 174 L CB 1.408 43.495 42.059 0.047 0.000 1.325 174 L HN 0.368 nan 8.230 nan 0.000 0.418 175 N N 2.646 121.060 118.700 -0.477 0.000 2.446 175 N HA 0.638 5.381 4.740 0.006 0.000 0.265 175 N C -1.648 173.601 175.510 -0.434 0.000 0.975 175 N CA -0.219 52.322 53.050 -0.848 0.000 0.928 175 N CB 1.031 38.545 38.487 -1.622 0.000 1.160 175 N HN 0.554 nan 8.380 nan 0.000 0.495 176 L N 1.114 122.162 121.223 -0.292 0.000 2.333 176 L HA 0.549 4.893 4.340 0.006 0.000 0.263 176 L C 0.077 176.865 176.870 -0.138 0.000 1.014 176 L CA -0.812 53.911 54.840 -0.195 0.000 0.820 176 L CB 2.095 44.089 42.059 -0.107 0.000 1.352 176 L HN 0.348 nan 8.230 nan 0.000 0.421 177 S N -0.519 115.095 115.700 -0.143 0.000 2.566 177 S HA 0.602 5.076 4.470 0.006 0.000 0.298 177 S C -1.407 173.292 174.600 0.165 0.000 1.083 177 S CA -0.558 57.653 58.200 0.017 0.000 0.978 177 S CB 1.765 64.972 63.200 0.012 0.000 1.073 177 S HN 0.595 nan 8.310 nan 0.000 0.491 178 H N 1.328 120.544 119.070 0.244 0.000 2.930 178 H HA 0.619 5.179 4.556 0.006 0.000 0.371 178 H C -1.879 173.596 175.328 0.246 0.000 1.169 178 H CA -0.613 55.577 56.048 0.237 0.000 1.157 178 H CB 1.044 30.887 29.762 0.136 0.000 1.789 178 H HN 0.552 nan 8.280 nan 0.000 0.547 179 I N 4.615 124.922 120.570 -0.440 0.000 2.533 179 I HA 0.156 4.329 4.170 0.006 0.000 0.290 179 I C -1.029 174.785 176.117 -0.505 0.000 1.056 179 I CA -0.956 60.142 61.300 -0.336 0.000 1.057 179 I CB 2.415 40.254 38.000 -0.268 0.000 1.240 179 I HN 0.294 nan 8.210 nan 0.000 0.423 180 L N 7.872 128.971 121.223 -0.207 0.000 2.305 180 L HA 0.564 4.907 4.340 0.006 0.000 0.284 180 L C -1.040 175.774 176.870 -0.094 0.000 1.013 180 L CA -0.220 54.528 54.840 -0.153 0.000 0.819 180 L CB 1.071 43.160 42.059 0.049 0.000 1.227 180 L HN 0.319 nan 8.230 nan 0.000 0.417 181 I N 7.978 128.494 120.570 -0.091 0.000 2.306 181 I HA 0.359 4.532 4.170 0.006 0.000 0.288 181 I C -2.114 174.004 176.117 0.001 0.000 1.036 181 I CA -2.259 59.035 61.300 -0.010 0.000 1.221 181 I CB 0.909 38.927 38.000 0.030 0.000 1.385 181 I HN 0.489 nan 8.210 nan 0.000 0.472 182 P HA 0.340 nan 4.420 nan 0.000 0.274 182 P C -0.936 176.373 177.300 0.016 0.000 1.231 182 P CA -0.285 62.812 63.100 -0.004 0.000 0.790 182 P CB 1.728 33.431 31.700 0.005 0.000 0.951 183 L N 3.066 124.285 121.223 -0.008 0.000 2.422 183 L HA 0.491 4.835 4.340 0.006 0.000 0.264 183 L C -2.062 174.803 176.870 -0.008 0.000 0.984 183 L CA -2.337 52.501 54.840 -0.003 0.000 0.819 183 L CB 2.662 44.699 42.059 -0.036 0.000 1.330 183 L HN 0.295 nan 8.230 nan 0.000 0.410 184 P HA 0.099 nan 4.420 nan 0.000 0.274 184 P C 0.169 177.465 177.300 -0.006 0.000 1.256 184 P CA -0.337 62.764 63.100 0.000 0.000 0.795 184 P CB 1.142 32.845 31.700 0.005 0.000 1.038 185 E N 0.206 120.403 120.200 -0.005 0.000 2.130 185 E HA -0.185 4.168 4.350 0.006 0.000 0.196 185 E C 0.000 176.595 176.600 -0.009 0.000 0.998 185 E CA 1.184 57.579 56.400 -0.008 0.000 0.806 185 E CB -0.094 29.603 29.700 -0.005 0.000 0.738 185 E HN 0.481 nan 8.360 nan 0.000 0.459 186 N N 1.299 119.997 118.700 -0.004 0.000 2.804 186 N HA 0.200 4.944 4.740 0.006 0.000 0.251 186 N C -2.628 172.884 175.510 0.003 0.000 1.250 186 N CA -1.039 52.010 53.050 -0.002 0.000 0.820 186 N CB 1.592 40.079 38.487 -0.000 0.000 1.156 186 N HN 0.085 nan 8.380 nan 0.000 0.512 187 P HA 0.128 nan 4.420 nan 0.000 0.282 187 P C 0.078 177.389 177.300 0.018 0.000 1.249 187 P CA -0.278 62.830 63.100 0.013 0.000 0.806 187 P CB 0.994 32.704 31.700 0.017 0.000 0.984 188 T N -1.677 112.889 114.554 0.021 0.000 2.813 188 T HA 0.093 4.447 4.350 0.006 0.000 0.297 188 T C 1.539 176.257 174.700 0.030 0.000 1.036 188 T CA 0.105 62.218 62.100 0.021 0.000 1.044 188 T CB -0.060 68.818 68.868 0.018 0.000 0.993 188 T HN 0.443 nan 8.240 nan 0.000 0.535 189 S N 0.389 116.106 115.700 0.028 0.000 2.399 189 S HA -0.136 4.337 4.470 0.006 0.000 0.231 189 S C 1.309 175.931 174.600 0.036 0.000 1.022 189 S CA 1.024 59.245 58.200 0.035 0.000 0.983 189 S CB -0.609 62.608 63.200 0.028 0.000 0.803 189 S HN 0.759 nan 8.310 nan 0.000 0.480 190 D N 1.723 122.139 120.400 0.026 0.000 2.144 190 D HA -0.046 4.598 4.640 0.006 0.000 0.200 190 D C 2.277 178.594 176.300 0.029 0.000 0.978 190 D CA 1.093 55.106 54.000 0.021 0.000 0.833 190 D CB -0.451 40.358 40.800 0.014 0.000 0.961 190 D HN 0.571 nan 8.370 nan 0.000 0.470 191 Q N 0.157 119.978 119.800 0.035 0.000 2.084 191 Q HA -0.098 4.246 4.340 0.006 0.000 0.202 191 Q C 2.338 178.385 176.000 0.079 0.000 0.978 191 Q CA 0.874 56.704 55.803 0.045 0.000 0.844 191 Q CB 0.059 28.820 28.738 0.040 0.000 0.898 191 Q HN 0.150 nan 8.270 nan 0.000 0.426 192 V N 1.325 121.299 119.914 0.099 0.000 2.343 192 V HA -0.287 3.837 4.120 0.006 0.000 0.247 192 V C 1.982 178.170 176.094 0.158 0.000 1.051 192 V CA 1.980 64.392 62.300 0.187 0.000 1.036 192 V CB -0.752 31.171 31.823 0.168 0.000 0.654 192 V HN 0.482 nan 8.190 nan 0.000 0.451 193 N N -0.247 118.495 118.700 0.070 0.000 2.120 193 N HA -0.216 4.527 4.740 0.006 0.000 0.188 193 N C 1.876 177.369 175.510 -0.029 0.000 1.024 193 N CA 1.433 54.488 53.050 0.009 0.000 0.852 193 N CB 0.055 38.544 38.487 0.004 0.000 1.003 193 N HN 0.602 nan 8.380 nan 0.000 0.424 194 E N 0.152 120.349 120.200 -0.005 0.000 2.106 194 E HA -0.114 4.240 4.350 0.006 0.000 0.192 194 E C 1.975 178.552 176.600 -0.039 0.000 0.984 194 E CA 0.983 57.369 56.400 -0.024 0.000 0.806 194 E CB -0.057 29.640 29.700 -0.006 0.000 0.750 194 E HN 0.432 nan 8.360 nan 0.000 0.458 195 A N 1.218 124.047 122.820 0.016 0.000 1.898 195 A HA -0.224 4.099 4.320 0.006 0.000 0.216 195 A C 2.048 179.534 177.584 -0.164 0.000 1.181 195 A CA 1.470 53.533 52.037 0.042 0.000 0.620 195 A CB -0.373 18.775 19.000 0.247 0.000 0.819 195 A HN 0.233 nan 8.150 nan 0.000 0.442 196 E N -0.038 119.922 120.200 -0.399 0.000 2.110 196 E HA -0.139 4.215 4.350 0.006 0.000 0.193 196 E C 2.082 178.407 176.600 -0.458 0.000 0.988 196 E CA 1.301 57.147 56.400 -0.924 0.000 0.804 196 E CB -0.075 29.133 29.700 -0.821 0.000 0.745 196 E HN 0.545 nan 8.360 nan 0.000 0.458 197 S N 0.458 116.001 115.700 -0.261 0.000 2.368 197 S HA -0.229 4.245 4.470 0.006 0.000 0.225 197 S C 1.907 176.402 174.600 -0.176 0.000 1.030 197 S CA 1.383 59.474 58.200 -0.180 0.000 0.999 197 S CB -0.267 62.861 63.200 -0.120 0.000 0.844 197 S HN 0.362 nan 8.310 nan 0.000 0.459 198 Q N 0.835 120.532 119.800 -0.172 0.000 2.079 198 Q HA -0.086 4.257 4.340 0.006 0.000 0.200 198 Q C 2.230 178.113 176.000 -0.196 0.000 0.974 198 Q CA 1.327 57.021 55.803 -0.182 0.000 0.840 198 Q CB -0.335 28.303 28.738 -0.167 0.000 0.898 198 Q HN 0.544 nan 8.270 nan 0.000 0.430 199 A N 1.026 123.726 122.820 -0.200 0.000 1.902 199 A HA -0.193 4.130 4.320 0.006 0.000 0.217 199 A C 2.060 179.552 177.584 -0.154 0.000 1.181 199 A CA 1.478 53.414 52.037 -0.168 0.000 0.623 199 A CB -0.474 18.423 19.000 -0.170 0.000 0.818 199 A HN 0.361 nan 8.150 nan 0.000 0.443 200 R N -0.640 119.749 120.500 -0.186 0.000 2.096 200 R HA -0.063 4.280 4.340 0.006 0.000 0.235 200 R C 2.474 178.712 176.300 -0.103 0.000 1.127 200 R CA 1.133 57.153 56.100 -0.134 0.000 0.968 200 R CB -0.447 29.768 30.300 -0.142 0.000 0.861 200 R HN 0.518 nan 8.270 nan 0.000 0.440 201 A N 1.179 123.926 122.820 -0.121 0.000 1.933 201 A HA -0.141 4.182 4.320 0.006 0.000 0.218 201 A C 2.119 179.643 177.584 -0.100 0.000 1.175 201 A CA 1.211 53.184 52.037 -0.106 0.000 0.628 201 A CB -0.429 18.494 19.000 -0.128 0.000 0.814 201 A HN 0.182 nan 8.150 nan 0.000 0.444 202 I N -0.659 119.837 120.570 -0.125 0.000 2.252 202 I HA -0.189 3.984 4.170 0.006 0.000 0.245 202 I C 2.336 178.431 176.117 -0.038 0.000 1.102 202 I CA 0.917 62.153 61.300 -0.107 0.000 1.385 202 I CB -0.289 37.621 38.000 -0.150 0.000 1.064 202 I HN 0.145 nan 8.210 nan 0.000 0.414 203 V N 0.935 120.834 119.914 -0.026 0.000 2.287 203 V HA -0.315 3.808 4.120 0.006 0.000 0.248 203 V C 2.093 178.194 176.094 0.011 0.000 1.053 203 V CA 2.065 64.375 62.300 0.016 0.000 1.027 203 V CB -0.664 31.158 31.823 -0.003 0.000 0.646 203 V HN 0.413 nan 8.190 nan 0.000 0.447 204 D N -0.675 119.716 120.400 -0.015 0.000 2.097 204 D HA -0.157 4.487 4.640 0.006 0.000 0.195 204 D C 2.365 178.663 176.300 -0.003 0.000 0.989 204 D CA 1.061 55.053 54.000 -0.013 0.000 0.827 204 D CB -0.264 40.519 40.800 -0.028 0.000 0.966 204 D HN 0.377 nan 8.370 nan 0.000 0.456 205 Q N 0.344 120.140 119.800 -0.007 0.000 2.079 205 Q HA -0.017 4.327 4.340 0.006 0.000 0.200 205 Q C 2.227 178.246 176.000 0.031 0.000 0.974 205 Q CA 1.076 56.881 55.803 0.003 0.000 0.840 205 Q CB -0.438 28.295 28.738 -0.008 0.000 0.898 205 Q HN 0.250 nan 8.270 nan 0.000 0.430 206 A N 1.181 124.038 122.820 0.061 0.000 1.902 206 A HA -0.184 4.139 4.320 0.006 0.000 0.217 206 A C 2.129 179.763 177.584 0.083 0.000 1.181 206 A CA 1.329 53.445 52.037 0.132 0.000 0.623 206 A CB -0.420 18.748 19.000 0.280 0.000 0.818 206 A HN 0.246 nan 8.150 nan 0.000 0.443 207 R N -0.576 119.953 120.500 0.049 0.000 2.189 207 R HA -0.034 4.310 4.340 0.006 0.000 0.223 207 R C 1.716 178.025 176.300 0.016 0.000 1.092 207 R CA 1.054 57.167 56.100 0.022 0.000 0.989 207 R CB -0.311 29.995 30.300 0.011 0.000 0.876 207 R HN 0.632 nan 8.270 nan 0.000 0.457 208 N N -0.305 118.406 118.700 0.018 0.000 2.461 208 N HA -0.067 4.676 4.740 0.006 0.000 0.188 208 N C 0.502 176.022 175.510 0.015 0.000 1.134 208 N CA 0.734 53.791 53.050 0.011 0.000 0.878 208 N CB 0.565 39.056 38.487 0.007 0.000 0.972 208 N HN 0.352 nan 8.380 nan 0.000 0.456 209 G N -0.086 108.730 108.800 0.025 0.000 2.184 209 G HA2 -0.200 3.763 3.960 0.006 0.000 0.206 209 G HA3 -0.200 3.763 3.960 0.006 0.000 0.206 209 G C 0.147 175.069 174.900 0.036 0.000 0.995 209 G CA 0.028 45.145 45.100 0.027 0.000 0.651 209 G HN 0.518 nan 8.290 nan 0.000 0.511 210 A N 0.343 123.189 122.820 0.042 0.000 2.466 210 A HA 0.445 4.768 4.320 0.006 0.000 0.238 210 A C 0.584 178.207 177.584 0.064 0.000 1.074 210 A CA 0.626 52.687 52.037 0.040 0.000 0.774 210 A CB 0.247 19.264 19.000 0.030 0.000 1.015 210 A HN 0.441 nan 8.150 nan 0.000 0.498 211 D N 1.401 121.829 120.400 0.046 0.000 2.363 211 D HA -0.016 4.627 4.640 0.006 0.000 0.263 211 D C 0.641 176.989 176.300 0.079 0.000 1.258 211 D CA 0.157 54.194 54.000 0.061 0.000 0.907 211 D CB 0.023 40.840 40.800 0.028 0.000 1.107 211 D HN 0.462 nan 8.370 nan 0.000 0.495 212 F N 3.606 123.547 119.950 -0.015 0.000 2.171 212 F HA -0.028 4.502 4.527 0.005 0.000 0.300 212 F C 2.212 178.003 175.800 -0.015 0.000 1.090 212 F CA 1.838 59.828 58.000 -0.016 0.000 1.293 212 F CB -0.034 38.950 39.000 -0.027 0.000 1.013 212 F HN 0.506 nan 8.300 nan 0.000 0.486 213 G N -0.333 108.551 108.800 0.140 0.000 2.422 213 G HA2 -0.324 3.640 3.960 0.006 0.000 0.218 213 G HA3 -0.324 3.640 3.960 0.006 0.000 0.218 213 G C 1.708 176.579 174.900 -0.047 0.000 1.146 213 G CA 0.912 46.043 45.100 0.052 0.000 0.769 213 G HN 0.363 nan 8.290 nan 0.000 0.547 214 K N -0.108 120.262 120.400 -0.049 0.000 2.097 214 K HA 0.115 4.438 4.320 0.006 0.000 0.205 214 K C 2.470 178.985 176.600 -0.141 0.000 1.050 214 K CA 0.560 56.799 56.287 -0.079 0.000 0.938 214 K CB -0.225 32.244 32.500 -0.051 0.000 0.718 214 K HN 0.325 nan 8.250 nan 0.000 0.442 215 L N 0.334 121.456 121.223 -0.169 0.000 2.083 215 L HA -0.155 4.188 4.340 0.006 0.000 0.209 215 L C 2.564 179.296 176.870 -0.230 0.000 1.083 215 L CA 1.220 55.952 54.840 -0.181 0.000 0.752 215 L CB -0.464 41.433 42.059 -0.270 0.000 0.899 215 L HN 0.279 nan 8.230 nan 0.000 0.433 216 A N 0.211 122.850 122.820 -0.302 0.000 1.898 216 A HA -0.150 4.173 4.320 0.006 0.000 0.216 216 A C 2.194 179.695 177.584 -0.138 0.000 1.181 216 A CA 1.329 53.236 52.037 -0.217 0.000 0.620 216 A CB -0.602 18.303 19.000 -0.159 0.000 0.819 216 A HN 0.333 nan 8.150 nan 0.000 0.442 217 I N -0.224 120.267 120.570 -0.132 0.000 2.286 217 I HA -0.284 3.890 4.170 0.006 0.000 0.248 217 I C 2.869 178.881 176.117 -0.175 0.000 1.115 217 I CA 1.116 62.348 61.300 -0.114 0.000 1.392 217 I CB -0.216 37.730 38.000 -0.091 0.000 1.065 217 I HN 0.366 nan 8.210 nan 0.000 0.418 218 A N -0.282 122.359 122.820 -0.299 0.000 1.970 218 A HA -0.151 4.172 4.320 0.006 0.000 0.216 218 A C 1.768 178.978 177.584 -0.622 0.000 1.170 218 A CA 1.532 53.252 52.037 -0.528 0.000 0.645 218 A CB -0.614 17.902 19.000 -0.807 0.000 0.816 218 A HN 0.559 nan 8.150 nan 0.000 0.447 219 H N -2.398 116.618 119.070 -0.091 0.000 3.457 219 H HA 0.274 4.834 4.556 0.006 0.000 0.255 219 H C 0.613 175.893 175.328 -0.080 0.000 1.082 219 H CA 0.322 56.319 56.048 -0.085 0.000 1.189 219 H CB 0.427 30.126 29.762 -0.105 0.000 1.511 219 H HN 0.337 nan 8.280 nan 0.000 0.527 220 S N 0.745 116.447 115.700 0.003 0.000 2.548 220 S HA 0.382 4.856 4.470 0.006 0.000 0.277 220 S C 1.259 175.867 174.600 0.014 0.000 1.315 220 S CA 0.034 58.230 58.200 -0.006 0.000 1.050 220 S CB 0.854 64.042 63.200 -0.019 0.000 0.918 220 S HN 0.459 nan 8.310 nan 0.000 0.497 221 A N 3.453 126.288 122.820 0.026 0.000 2.308 221 A HA 0.231 4.554 4.320 0.006 0.000 0.217 221 A C 0.445 178.061 177.584 0.053 0.000 1.216 221 A CA 0.111 52.167 52.037 0.032 0.000 0.864 221 A CB -0.454 18.561 19.000 0.026 0.000 0.902 221 A HN 0.911 nan 8.150 nan 0.000 0.499 222 D N -1.651 118.801 120.400 0.087 0.000 2.423 222 D HA 0.217 4.860 4.640 0.006 0.000 0.255 222 D C 0.673 177.020 176.300 0.079 0.000 1.174 222 D CA -0.481 53.584 54.000 0.108 0.000 1.008 222 D CB 0.305 41.220 40.800 0.193 0.000 1.101 222 D HN 0.114 nan 8.370 nan 0.000 0.516 223 Q N -1.274 118.567 119.800 0.068 0.000 2.437 223 Q HA -0.100 4.243 4.340 0.006 0.000 0.210 223 Q C 0.898 176.928 176.000 0.051 0.000 0.972 223 Q CA 0.786 56.618 55.803 0.049 0.000 0.903 223 Q CB 0.086 28.847 28.738 0.039 0.000 0.967 223 Q HN 0.435 nan 8.270 nan 0.000 0.486 224 Q N -1.049 118.794 119.800 0.072 0.000 2.319 224 Q HA 0.186 4.529 4.340 0.006 0.000 0.202 224 Q C 1.580 177.619 176.000 0.065 0.000 0.896 224 Q CA 0.469 56.314 55.803 0.070 0.000 0.942 224 Q CB 0.270 29.062 28.738 0.091 0.000 1.083 224 Q HN 0.309 nan 8.270 nan 0.000 0.510 225 A N 1.172 124.026 122.820 0.057 0.000 1.892 225 A HA -0.163 4.160 4.320 0.006 0.000 0.218 225 A C 1.971 179.559 177.584 0.007 0.000 1.188 225 A CA 1.216 53.269 52.037 0.028 0.000 0.631 225 A CB -0.696 18.312 19.000 0.013 0.000 0.822 225 A HN 0.378 nan 8.150 nan 0.000 0.447 226 L N -0.667 120.561 121.223 0.009 0.000 2.549 226 L HA -0.064 4.280 4.340 0.006 0.000 0.229 226 L C 1.399 178.273 176.870 0.007 0.000 1.158 226 L CA 0.768 55.609 54.840 0.000 0.000 0.842 226 L CB -0.398 41.662 42.059 0.001 0.000 0.952 226 L HN 0.388 nan 8.230 nan 0.000 0.452 227 N N 0.147 118.859 118.700 0.020 0.000 2.389 227 N HA 0.142 4.886 4.740 0.006 0.000 0.260 227 N C 0.915 176.446 175.510 0.034 0.000 1.191 227 N CA 0.513 53.578 53.050 0.024 0.000 0.885 227 N CB 0.417 38.921 38.487 0.029 0.000 1.162 227 N HN 0.171 nan 8.380 nan 0.000 0.512 228 G N -0.274 108.542 108.800 0.027 0.000 2.168 228 G HA2 -0.244 3.720 3.960 0.006 0.000 0.257 228 G HA3 -0.244 3.720 3.960 0.006 0.000 0.257 228 G C 0.944 175.900 174.900 0.093 0.000 0.997 228 G CA 0.363 45.487 45.100 0.041 0.000 0.708 228 G HN 1.126 nan 8.290 nan 0.000 0.520 229 G N -1.557 107.299 108.800 0.093 0.000 2.155 229 G HA2 -0.291 3.673 3.960 0.006 0.000 0.257 229 G HA3 -0.291 3.673 3.960 0.006 0.000 0.257 229 G C 0.348 175.345 174.900 0.162 0.000 0.983 229 G CA 1.034 46.232 45.100 0.162 0.000 0.676 229 G HN 1.247 nan 8.290 nan 0.000 0.528 230 Q N -0.528 119.331 119.800 0.098 0.000 2.289 230 Q HA 0.448 4.791 4.340 0.006 0.000 0.273 230 Q C 1.384 177.406 176.000 0.036 0.000 1.029 230 Q CA 0.160 55.991 55.803 0.047 0.000 0.896 230 Q CB 0.451 29.200 28.738 0.018 0.000 1.182 230 Q HN 0.313 nan 8.270 nan 0.000 0.385 231 M N 1.185 120.789 119.600 0.007 0.000 2.367 231 M HA 0.185 4.668 4.480 0.006 0.000 0.256 231 M C 0.882 177.170 176.300 -0.020 0.000 1.091 231 M CA 0.660 55.964 55.300 0.006 0.000 1.049 231 M CB -0.333 32.275 32.600 0.013 0.000 1.406 231 M HN 0.877 nan 8.290 nan 0.000 0.498 232 G N 0.632 109.379 108.800 -0.087 0.000 2.593 232 G HA2 -0.237 3.727 3.960 0.006 0.000 0.237 232 G HA3 -0.237 3.727 3.960 0.006 0.000 0.237 232 G C -1.212 173.575 174.900 -0.187 0.000 1.312 232 G CA -0.517 44.511 45.100 -0.120 0.000 0.896 232 G HN 0.417 nan 8.290 nan 0.000 0.574 233 W N 0.258 121.566 121.300 0.013 0.000 2.359 233 W HA 0.630 5.292 4.660 0.002 0.000 0.344 233 W C 0.755 177.280 176.519 0.011 0.000 1.170 233 W CA 0.662 58.013 57.345 0.009 0.000 1.296 233 W CB 1.871 31.335 29.460 0.007 0.000 1.197 233 W HN 1.348 nan 8.180 nan 0.000 0.618 234 G N 0.681 109.674 108.800 0.321 0.000 2.489 234 G HA2 0.453 4.416 3.960 0.006 0.000 0.291 234 G HA3 0.453 4.416 3.960 0.006 0.000 0.291 234 G C -1.725 173.269 174.900 0.156 0.000 1.487 234 G CA -1.377 43.832 45.100 0.181 0.000 0.795 234 G HN 0.382 nan 8.290 nan 0.000 0.513 235 R N -0.181 120.380 120.500 0.101 0.000 2.500 235 R HA 0.388 4.732 4.340 0.006 0.000 0.275 235 R C 1.427 177.769 176.300 0.070 0.000 1.051 235 R CA -0.746 55.401 56.100 0.079 0.000 1.088 235 R CB 1.570 31.901 30.300 0.050 0.000 1.063 235 R HN 0.420 nan 8.270 nan 0.000 0.511 236 I N 1.971 122.579 120.570 0.063 0.000 2.264 236 I HA -0.275 3.898 4.170 0.006 0.000 0.248 236 I C 1.399 177.542 176.117 0.044 0.000 1.111 236 I CA 1.843 63.177 61.300 0.056 0.000 1.382 236 I CB 0.007 38.036 38.000 0.049 0.000 1.060 236 I HN 0.583 nan 8.210 nan 0.000 0.418 237 Q N 0.172 119.992 119.800 0.034 0.000 2.436 237 Q HA -0.105 4.238 4.340 0.006 0.000 0.209 237 Q C 1.786 177.797 176.000 0.018 0.000 0.965 237 Q CA 1.106 56.922 55.803 0.021 0.000 0.910 237 Q CB -0.204 28.544 28.738 0.016 0.000 0.980 237 Q HN 0.591 nan 8.270 nan 0.000 0.491 238 E N -0.217 120.000 120.200 0.028 0.000 2.478 238 E HA 0.055 4.408 4.350 0.006 0.000 0.194 238 E C -0.203 176.408 176.600 0.019 0.000 1.045 238 E CA -0.130 56.284 56.400 0.023 0.000 0.868 238 E CB 0.287 30.009 29.700 0.035 0.000 0.885 238 E HN 0.304 nan 8.360 nan 0.000 0.505 239 L N 2.554 123.796 121.223 0.032 0.000 2.453 239 L HA 0.209 4.552 4.340 0.006 0.000 0.261 239 L C -1.805 175.045 176.870 -0.032 0.000 1.179 239 L CA -1.990 52.874 54.840 0.039 0.000 0.813 239 L CB -0.028 42.093 42.059 0.103 0.000 1.110 239 L HN -0.071 nan 8.230 nan 0.000 0.466 240 P HA 0.024 nan 4.420 nan 0.000 0.272 240 P C 0.527 177.704 177.300 -0.205 0.000 1.223 240 P CA -0.265 62.688 63.100 -0.245 0.000 0.784 240 P CB 0.832 32.231 31.700 -0.502 0.000 0.923 241 G N 2.350 111.057 108.800 -0.157 0.000 2.469 241 G HA2 -0.267 3.697 3.960 0.006 0.000 0.220 241 G HA3 -0.267 3.697 3.960 0.006 0.000 0.220 241 G C 1.326 176.172 174.900 -0.090 0.000 1.136 241 G CA 0.857 45.901 45.100 -0.094 0.000 0.759 241 G HN 0.700 nan 8.290 nan 0.000 0.562 242 I N -3.663 116.790 120.570 -0.194 0.000 2.916 242 I HA 0.093 4.266 4.170 0.006 0.000 0.267 242 I C 1.719 177.894 176.117 0.098 0.000 1.263 242 I CA 0.947 62.174 61.300 -0.122 0.000 1.471 242 I CB -0.241 37.624 38.000 -0.225 0.000 1.089 242 I HN -0.024 nan 8.210 nan 0.000 0.468 243 F N 1.403 121.330 119.950 -0.037 0.000 2.653 243 F HA 0.475 5.005 4.527 0.005 0.000 0.288 243 F C 2.653 178.449 175.800 -0.007 0.000 1.121 243 F CA -0.249 57.739 58.000 -0.019 0.000 1.384 243 F CB -1.016 37.970 39.000 -0.023 0.000 1.115 243 F HN 0.039 nan 8.300 nan 0.000 0.599 244 A N 0.371 123.289 122.820 0.163 0.000 1.883 244 A HA -0.241 4.082 4.320 0.006 0.000 0.217 244 A C 2.165 179.793 177.584 0.074 0.000 1.186 244 A CA 1.902 53.997 52.037 0.096 0.000 0.624 244 A CB -0.870 18.160 19.000 0.050 0.000 0.822 244 A HN 0.414 nan 8.150 nan 0.000 0.444 245 Q N -0.805 119.034 119.800 0.065 0.000 2.050 245 Q HA -0.138 4.206 4.340 0.006 0.000 0.202 245 Q C 2.485 178.516 176.000 0.053 0.000 0.980 245 Q CA 1.491 57.324 55.803 0.050 0.000 0.840 245 Q CB -0.411 28.352 28.738 0.042 0.000 0.898 245 Q HN 0.690 nan 8.270 nan 0.000 0.424 246 A N 0.864 123.726 122.820 0.070 0.000 1.902 246 A HA -0.147 4.177 4.320 0.006 0.000 0.217 246 A C 2.038 179.645 177.584 0.037 0.000 1.181 246 A CA 1.147 53.217 52.037 0.055 0.000 0.623 246 A CB -0.624 18.417 19.000 0.068 0.000 0.818 246 A HN 0.292 nan 8.150 nan 0.000 0.443 247 L N 0.614 121.865 121.223 0.046 0.000 2.291 247 L HA -0.114 4.229 4.340 0.006 0.000 0.214 247 L C 2.831 179.717 176.870 0.026 0.000 1.120 247 L CA 1.094 55.949 54.840 0.025 0.000 0.799 247 L CB -0.337 41.741 42.059 0.032 0.000 0.925 247 L HN 0.614 nan 8.230 nan 0.000 0.446 248 S N -1.133 114.588 115.700 0.034 0.000 2.419 248 S HA -0.163 4.310 4.470 0.006 0.000 0.235 248 S C 1.666 176.279 174.600 0.022 0.000 1.019 248 S CA 1.502 59.719 58.200 0.029 0.000 0.982 248 S CB -0.670 62.548 63.200 0.030 0.000 0.789 248 S HN 0.550 nan 8.310 nan 0.000 0.490 249 T N -1.427 113.138 114.554 0.018 0.000 3.129 249 T HA 0.715 5.069 4.350 0.006 0.000 0.267 249 T C 0.387 175.091 174.700 0.007 0.000 1.018 249 T CA -0.026 62.081 62.100 0.013 0.000 0.903 249 T CB 0.224 69.099 68.868 0.013 0.000 1.067 249 T HN 0.539 nan 8.240 nan 0.000 0.549 250 A N 2.064 124.886 122.820 0.003 0.000 2.287 250 A HA 0.688 5.011 4.320 0.006 0.000 0.273 250 A C 0.284 177.863 177.584 -0.009 0.000 1.091 250 A CA -0.885 51.147 52.037 -0.009 0.000 0.817 250 A CB 0.683 19.670 19.000 -0.022 0.000 1.069 250 A HN 0.680 nan 8.150 nan 0.000 0.492 251 K N 0.476 120.866 120.400 -0.016 0.000 2.352 251 K HA 0.525 4.849 4.320 0.006 0.000 0.240 251 K C -0.431 176.152 176.600 -0.029 0.000 1.017 251 K CA -0.925 55.354 56.287 -0.014 0.000 0.851 251 K CB 1.225 33.720 32.500 -0.009 0.000 1.261 251 K HN 0.567 nan 8.250 nan 0.000 0.451 252 K N 0.085 120.471 120.400 -0.023 0.000 2.511 252 K HA 0.003 4.326 4.320 0.006 0.000 0.280 252 K C 0.590 177.160 176.600 -0.050 0.000 1.008 252 K CA 1.626 57.890 56.287 -0.039 0.000 1.050 252 K CB -0.326 32.162 32.500 -0.019 0.000 0.889 252 K HN 0.895 nan 8.250 nan 0.000 0.484 253 G N 2.962 111.715 108.800 -0.078 0.000 2.241 253 G HA2 -0.219 3.745 3.960 0.006 0.000 0.244 253 G HA3 -0.219 3.745 3.960 0.006 0.000 0.244 253 G C -0.314 174.534 174.900 -0.088 0.000 0.998 253 G CA 0.185 45.237 45.100 -0.080 0.000 0.621 253 G HN 0.737 nan 8.290 nan 0.000 0.519 254 D N 0.993 121.343 120.400 -0.083 0.000 2.423 254 D HA 0.431 5.075 4.640 0.006 0.000 0.238 254 D C 0.761 176.993 176.300 -0.113 0.000 1.142 254 D CA 0.217 54.171 54.000 -0.076 0.000 0.884 254 D CB 0.664 41.429 40.800 -0.059 0.000 1.199 254 D HN 0.156 nan 8.370 nan 0.000 0.438 255 I N 2.228 122.749 120.570 -0.081 0.000 2.378 255 I HA 0.236 4.410 4.170 0.006 0.000 0.291 255 I C -0.075 176.011 176.117 -0.051 0.000 0.992 255 I CA -0.736 60.516 61.300 -0.081 0.000 1.154 255 I CB 1.230 39.224 38.000 -0.011 0.000 1.315 255 I HN -0.026 nan 8.210 nan 0.000 0.448 256 V N 5.116 124.991 119.914 -0.065 0.000 2.495 256 V HA 0.976 5.099 4.120 0.006 0.000 0.298 256 V C 0.431 176.510 176.094 -0.026 0.000 1.031 256 V CA -0.194 62.078 62.300 -0.046 0.000 0.871 256 V CB 1.279 33.059 31.823 -0.070 0.000 0.988 256 V HN 1.103 nan 8.190 nan 0.000 0.432 257 G N 5.643 114.448 108.800 0.009 0.000 2.334 257 G HA2 0.144 4.107 3.960 0.006 0.000 0.315 257 G HA3 0.144 4.107 3.960 0.006 0.000 0.315 257 G C -3.322 171.603 174.900 0.041 0.000 1.284 257 G CA -0.705 44.422 45.100 0.046 0.000 0.985 257 G HN 0.622 nan 8.290 nan 0.000 0.504 258 P HA 0.531 nan 4.420 nan 0.000 0.276 258 P C -0.479 176.971 177.300 0.251 0.000 1.230 258 P CA -0.047 63.138 63.100 0.142 0.000 0.776 258 P CB 1.024 32.762 31.700 0.064 0.000 0.888 259 I N 2.850 123.610 120.570 0.317 0.000 2.378 259 I HA 0.357 4.530 4.170 0.006 0.000 0.291 259 I C 1.000 177.365 176.117 0.413 0.000 0.992 259 I CA -0.970 60.531 61.300 0.334 0.000 1.154 259 I CB 1.773 39.969 38.000 0.328 0.000 1.315 259 I HN 0.273 nan 8.210 nan 0.000 0.448 260 R N 4.707 125.365 120.500 0.263 0.000 2.357 260 R HA 0.491 4.834 4.340 0.006 0.000 0.296 260 R C -0.217 176.108 176.300 0.042 0.000 1.052 260 R CA -0.085 56.009 56.100 -0.011 0.000 0.988 260 R CB 1.152 31.366 30.300 -0.143 0.000 1.025 260 R HN 0.848 nan 8.270 nan 0.000 0.469 261 S N 1.464 117.182 115.700 0.031 0.000 2.811 261 S HA 0.399 4.872 4.470 0.006 0.000 0.311 261 S C 0.904 175.492 174.600 -0.020 0.000 1.152 261 S CA -0.456 57.765 58.200 0.036 0.000 0.864 261 S CB 1.385 64.665 63.200 0.133 0.000 1.226 261 S HN 0.632 nan 8.310 nan 0.000 0.541 262 G N -0.289 108.502 108.800 -0.015 0.000 2.559 262 G HA2 0.037 4.000 3.960 0.006 0.000 0.216 262 G HA3 0.037 4.000 3.960 0.006 0.000 0.216 262 G C 1.014 175.904 174.900 -0.017 0.000 1.126 262 G CA 0.946 46.029 45.100 -0.028 0.000 0.778 262 G HN 1.412 nan 8.290 nan 0.000 0.543 263 V N -3.516 116.416 119.914 0.029 0.000 3.578 263 V HA 0.695 4.818 4.120 0.006 0.000 0.290 263 V C 0.859 176.929 176.094 -0.039 0.000 1.376 263 V CA 0.418 62.730 62.300 0.020 0.000 1.083 263 V CB -0.384 31.481 31.823 0.070 0.000 0.911 263 V HN 0.773 nan 8.190 nan 0.000 0.433 264 G N 0.073 108.805 108.800 -0.112 0.000 2.334 264 G HA2 0.233 4.197 3.960 0.006 0.000 0.249 264 G HA3 0.233 4.197 3.960 0.006 0.000 0.249 264 G C -1.528 173.134 174.900 -0.395 0.000 1.327 264 G CA -0.616 44.342 45.100 -0.237 0.000 0.979 264 G HN 0.133 nan 8.290 nan 0.000 0.471 265 F N 1.027 120.908 119.950 -0.115 0.000 2.469 265 F HA 0.727 5.258 4.527 0.005 0.000 0.332 265 F C 0.343 176.027 175.800 -0.193 0.000 1.103 265 F CA -0.375 57.604 58.000 -0.035 0.000 0.979 265 F CB 2.145 41.134 39.000 -0.019 0.000 1.137 265 F HN 0.417 nan 8.300 nan 0.000 0.463 266 H N 2.879 122.094 119.070 0.241 0.000 2.524 266 H HA 0.688 5.247 4.556 0.005 0.000 0.353 266 H C -0.757 174.556 175.328 -0.026 0.000 1.136 266 H CA -0.647 55.454 56.048 0.087 0.000 1.193 266 H CB 1.678 31.599 29.762 0.264 0.000 1.558 266 H HN 0.411 nan 8.280 nan 0.000 0.515 267 I N 3.534 124.075 120.570 -0.048 0.000 2.466 267 I HA 0.287 4.460 4.170 0.006 0.000 0.289 267 I C -0.977 175.148 176.117 0.013 0.000 1.026 267 I CA -0.514 60.791 61.300 0.009 0.000 1.078 267 I CB 1.619 39.661 38.000 0.069 0.000 1.249 267 I HN 0.227 nan 8.210 nan 0.000 0.429 268 L N 6.011 127.204 121.223 -0.051 0.000 2.346 268 L HA 0.571 4.915 4.340 0.006 0.000 0.274 268 L C -0.443 176.255 176.870 -0.287 0.000 1.007 268 L CA -0.614 54.144 54.840 -0.136 0.000 0.818 268 L CB 2.094 44.013 42.059 -0.234 0.000 1.284 268 L HN 0.476 nan 8.230 nan 0.000 0.424 269 K N 1.655 121.728 120.400 -0.545 0.000 2.345 269 K HA 0.552 4.875 4.320 0.006 0.000 0.255 269 K C -1.358 174.999 176.600 -0.406 0.000 0.934 269 K CA -0.640 55.246 56.287 -0.669 0.000 0.801 269 K CB 1.909 33.606 32.500 -1.339 0.000 1.137 269 K HN 0.339 nan 8.250 nan 0.000 0.424 270 V N 5.438 125.184 119.914 -0.279 0.000 2.338 270 V HA 0.051 4.174 4.120 0.006 0.000 0.255 270 V C 0.622 176.592 176.094 -0.208 0.000 1.082 270 V CA -0.217 61.960 62.300 -0.204 0.000 0.951 270 V CB 0.268 32.012 31.823 -0.131 0.000 1.102 270 V HN 0.876 nan 8.190 nan 0.000 0.489 271 N N 2.829 121.381 118.700 -0.247 0.000 2.270 271 N HA -0.020 4.724 4.740 0.006 0.000 0.181 271 N C 0.246 175.645 175.510 -0.186 0.000 1.016 271 N CA 0.765 53.680 53.050 -0.225 0.000 0.870 271 N CB 0.209 38.535 38.487 -0.268 0.000 0.979 271 N HN 0.724 nan 8.380 nan 0.000 0.431 272 D N -1.539 118.733 120.400 -0.214 0.000 2.710 272 D HA 0.388 5.032 4.640 0.006 0.000 0.276 272 D C -1.923 174.365 176.300 -0.020 0.000 1.267 272 D CA -0.548 53.393 54.000 -0.099 0.000 0.772 272 D CB 1.020 41.780 40.800 -0.067 0.000 1.299 272 D HN -0.202 nan 8.370 nan 0.000 0.421 273 L N 1.061 122.366 121.223 0.137 0.000 2.409 273 L HA 0.771 5.114 4.340 0.006 0.000 0.262 273 L C -0.103 176.928 176.870 0.268 0.000 0.992 273 L CA -0.832 54.130 54.840 0.203 0.000 0.817 273 L CB 2.337 44.456 42.059 0.098 0.000 1.350 273 L HN 0.574 nan 8.230 nan 0.000 0.411 274 R N 0.000 120.651 120.500 0.252 0.000 2.786 274 R HA 0.000 4.343 4.340 0.006 0.000 0.208 274 R CA 0.000 56.155 56.100 0.092 0.000 0.921 274 R CB 0.000 30.261 30.300 -0.066 0.000 0.687 274 R HN 0.000 nan 8.270 nan 0.000 0.535