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 1j4v_1_B DATA FIRST_RESID 201 DATA SEQUENCE LGKFSQTcYN SAIQGSVLTS TcERTNGGYN TSSIDLNSVI ENVDGSLKWQ DATA SEQUENCE PSNFIETcRN TQLAGSSELA AEcKTRAQQF VSTKINLDDH IANIDGTLKY DATA SEQUENCE E 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 201 L HA 0.000 nan 4.340 nan 0.000 0.249 201 L C 0.000 176.849 176.870 -0.036 0.000 1.165 201 L CA 0.000 54.806 54.840 -0.056 0.000 0.813 201 L CB 0.000 41.994 42.059 -0.108 0.000 0.961 202 G N -0.067 108.718 108.800 -0.024 0.000 2.561 202 G HA2 -0.262 nan 3.960 nan 0.000 0.289 202 G HA3 -0.262 nan 3.960 nan 0.000 0.289 202 G C -0.516 174.436 174.900 0.086 0.000 1.169 202 G CA -0.108 45.020 45.100 0.046 0.000 0.980 202 G HN 0.350 8.615 8.290 -0.042 0.000 0.550 203 K N -1.196 119.260 120.400 0.093 0.000 3.281 203 K HA -0.302 nan 4.320 nan 0.000 0.295 203 K C 0.956 177.549 176.600 -0.011 0.000 1.233 203 K CA 0.330 56.626 56.287 0.014 0.000 0.866 203 K CB -0.954 31.547 32.500 0.002 0.000 1.265 203 K HN 0.457 8.777 8.250 0.117 0.000 0.482 204 F N -0.743 119.223 119.950 0.028 0.000 2.154 204 F HA -0.309 nan 4.527 nan 0.000 0.301 204 F C 0.982 176.808 175.800 0.044 0.000 1.087 204 F CA 1.810 59.829 58.000 0.032 0.000 1.274 204 F CB -1.446 37.573 39.000 0.032 0.000 1.009 204 F HN -0.319 8.192 8.300 0.408 0.034 0.485 205 S N -0.314 114.595 115.700 -1.319 0.000 2.419 205 S HA -0.323 nan 4.470 nan 0.000 0.235 205 S C 2.826 177.250 174.600 -0.295 0.000 1.019 205 S CA 2.491 60.157 58.200 -0.889 0.000 0.982 205 S CB -1.218 61.504 63.200 -0.796 0.000 0.789 205 S HN 0.025 7.354 8.310 -1.606 0.018 0.490 206 Q N 1.502 121.186 119.800 -0.194 0.000 2.224 206 Q HA -0.065 nan 4.340 nan 0.000 0.203 206 Q C 1.624 177.622 176.000 -0.004 0.000 0.970 206 Q CA 2.041 57.801 55.803 -0.073 0.000 0.865 206 Q CB 0.158 28.866 28.738 -0.050 0.000 0.922 206 Q HN -0.129 7.973 8.270 -0.228 0.032 0.445 207 T N -7.486 107.085 114.554 0.027 0.000 3.339 207 T HA 0.329 nan 4.350 nan 0.000 0.292 207 T C -1.694 173.111 174.700 0.174 0.000 1.012 207 T CA -0.917 61.239 62.100 0.094 0.000 0.937 207 T CB -0.160 68.751 68.868 0.072 0.000 1.164 207 T HN -0.225 7.987 8.240 0.002 0.030 0.509 208 c N 0.594 119.299 118.600 0.176 0.000 3.044 208 c HA 0.931 nan 4.570 nan 0.000 0.315 208 c C -1.944 172.303 174.090 0.262 0.000 1.320 208 c CA -1.396 55.071 56.329 0.231 0.000 1.582 208 c CB 3.786 46.453 42.510 0.262 0.000 2.039 208 c HN -0.597 7.692 8.230 0.099 0.000 0.466 209 Y N -1.652 118.710 120.300 0.104 0.000 2.670 209 Y HA 0.258 nan 4.550 nan 0.000 0.334 209 Y C -2.138 173.790 175.900 0.048 0.000 1.185 209 Y CA -1.809 56.323 58.100 0.052 0.000 1.053 209 Y CB 1.091 39.556 38.460 0.009 0.000 1.298 209 Y HN 0.885 9.117 8.280 -0.080 0.000 0.459 210 N N -2.719 116.067 118.700 0.145 0.000 2.735 210 N HA -0.349 nan 4.740 nan 0.000 0.248 210 N C -1.403 174.100 175.510 -0.012 0.000 1.083 210 N CA 0.812 53.880 53.050 0.030 0.000 0.703 210 N CB -1.554 36.874 38.487 -0.100 0.000 1.005 210 N HN 0.352 8.908 8.380 0.294 0.000 0.550 211 S N -2.639 113.095 115.700 0.057 0.000 2.580 211 S HA 0.281 nan 4.470 nan 0.000 0.274 211 S C -1.137 173.500 174.600 0.062 0.000 1.329 211 S CA 0.211 58.463 58.200 0.087 0.000 1.036 211 S CB 1.504 64.834 63.200 0.215 0.000 0.919 211 S HN -0.354 8.000 8.310 0.095 0.013 0.515 212 A N 3.571 126.415 122.820 0.040 0.000 2.604 212 A HA 0.391 nan 4.320 nan 0.000 0.295 212 A C -2.868 174.723 177.584 0.012 0.000 1.067 212 A CA 0.071 52.123 52.037 0.025 0.000 0.683 212 A CB 2.332 21.338 19.000 0.011 0.000 1.281 212 A HN 0.700 8.867 8.150 0.029 0.000 0.407 213 I N 0.104 120.680 120.570 0.011 0.000 2.436 213 I HA 0.652 nan 4.170 nan 0.000 0.289 213 I C -1.251 174.863 176.117 -0.005 0.000 1.010 213 I CA -1.095 60.205 61.300 -0.001 0.000 1.098 213 I CB 1.763 39.764 38.000 0.003 0.000 1.266 213 I HN 0.023 8.242 8.210 0.016 0.000 0.434 214 Q N 7.934 127.728 119.800 -0.011 0.000 2.294 214 Q HA 0.302 nan 4.340 nan 0.000 0.264 214 Q C -0.269 175.724 176.000 -0.013 0.000 0.992 214 Q CA -1.119 54.678 55.803 -0.010 0.000 0.747 214 Q CB 2.215 30.947 28.738 -0.009 0.000 1.262 214 Q HN 0.500 8.760 8.270 -0.016 0.000 0.452 215 G N 5.104 113.897 108.800 -0.012 0.000 2.574 215 G HA2 -0.498 nan 3.960 nan 0.000 0.301 215 G HA3 -0.498 nan 3.960 nan 0.000 0.301 215 G C 0.039 174.927 174.900 -0.019 0.000 1.166 215 G CA 1.465 46.556 45.100 -0.014 0.000 0.971 215 G HN 0.335 8.619 8.290 -0.010 0.000 0.542 216 S N 3.063 118.750 115.700 -0.020 0.000 2.539 216 S HA 0.192 nan 4.470 nan 0.000 0.221 216 S C -0.368 174.216 174.600 -0.027 0.000 0.987 216 S CA -0.121 58.063 58.200 -0.026 0.000 0.929 216 S CB 0.765 63.951 63.200 -0.024 0.000 0.832 216 S HN 0.301 8.601 8.310 -0.017 0.000 0.492 217 V N 3.572 123.470 119.914 -0.026 0.000 2.407 217 V HA 0.689 nan 4.120 nan 0.000 0.278 217 V C -1.740 174.330 176.094 -0.039 0.000 1.037 217 V CA -0.535 61.746 62.300 -0.032 0.000 0.900 217 V CB 0.525 32.332 31.823 -0.027 0.000 0.983 217 V HN -0.144 7.971 8.190 -0.022 0.061 0.459 218 L N 9.315 130.503 121.223 -0.059 0.000 2.295 218 L HA 0.742 nan 4.340 nan 0.000 0.285 218 L C -1.765 175.052 176.870 -0.088 0.000 1.035 218 L CA -1.054 53.738 54.840 -0.079 0.000 0.806 218 L CB 2.843 44.819 42.059 -0.139 0.000 1.214 218 L HN 0.515 8.707 8.230 -0.063 0.000 0.426 219 T N 9.365 123.880 114.554 -0.065 0.000 2.876 219 T HA 0.622 nan 4.350 nan 0.000 0.289 219 T C -2.428 172.240 174.700 -0.053 0.000 1.014 219 T CA -0.797 61.266 62.100 -0.062 0.000 0.986 219 T CB 2.797 71.638 68.868 -0.044 0.000 1.021 219 T HN 0.608 8.822 8.240 -0.044 0.000 0.458 220 S N 3.537 119.200 115.700 -0.062 0.000 2.565 220 S HA 0.647 nan 4.470 nan 0.000 0.269 220 S C -2.103 172.439 174.600 -0.096 0.000 1.153 220 S CA -0.078 58.094 58.200 -0.047 0.000 0.835 220 S CB 3.249 66.485 63.200 0.060 0.000 1.122 220 S HN 0.424 8.693 8.310 -0.069 0.000 0.462 221 T N 5.942 120.363 114.554 -0.221 0.000 2.756 221 T HA 0.667 nan 4.350 nan 0.000 0.290 221 T C -1.095 173.538 174.700 -0.112 0.000 0.985 221 T CA -0.342 61.587 62.100 -0.286 0.000 0.955 221 T CB 0.463 68.902 68.868 -0.715 0.000 0.930 221 T HN -0.096 7.973 8.240 -0.285 0.000 0.451 222 c N 6.880 125.532 118.600 0.087 0.000 2.529 222 c HA 0.722 nan 4.570 nan 0.000 0.329 222 c C -0.815 173.409 174.090 0.223 0.000 1.194 222 c CA -1.792 54.651 56.329 0.190 0.000 1.779 222 c CB 3.005 45.594 42.510 0.131 0.000 2.322 222 c HN 1.178 9.447 8.230 0.065 0.000 0.500 223 E N 2.002 122.296 120.200 0.156 0.000 2.360 223 E HA 0.043 nan 4.350 nan 0.000 0.269 223 E C -0.600 175.945 176.600 -0.091 0.000 1.022 223 E CA 0.756 57.088 56.400 -0.114 0.000 0.887 223 E CB 0.873 30.513 29.700 -0.100 0.000 0.990 223 E HN 0.290 8.767 8.360 0.196 0.000 0.426 224 R N 3.735 124.140 120.500 -0.158 0.000 2.549 224 R HA 0.245 nan 4.340 nan 0.000 0.267 224 R C 1.952 178.201 176.300 -0.086 0.000 1.045 224 R CA -0.583 55.467 56.100 -0.085 0.000 1.115 224 R CB 0.511 30.768 30.300 -0.072 0.000 1.121 224 R HN 0.224 8.324 8.270 -0.284 0.000 0.543 225 T N 2.606 117.130 114.554 -0.051 0.000 2.652 225 T HA -0.186 nan 4.350 nan 0.000 0.267 225 T C 0.909 175.579 174.700 -0.050 0.000 1.039 225 T CA 2.647 64.721 62.100 -0.043 0.000 1.153 225 T CB -0.218 68.635 68.868 -0.027 0.000 0.863 225 T HN 0.257 8.475 8.240 -0.038 0.000 0.428 226 N N 1.184 119.856 118.700 -0.047 0.000 2.567 226 N HA -0.066 nan 4.740 nan 0.000 0.195 226 N C -0.945 174.530 175.510 -0.059 0.000 1.242 226 N CA -0.107 52.917 53.050 -0.042 0.000 0.884 226 N CB 0.134 38.604 38.487 -0.030 0.000 1.007 226 N HN 0.086 8.441 8.380 -0.042 0.000 0.450 227 G N -2.728 106.014 108.800 -0.096 0.000 2.707 227 G HA2 -0.279 nan 3.960 nan 0.000 0.686 227 G HA3 -0.279 nan 3.960 nan 0.000 0.686 227 G C -1.375 173.417 174.900 -0.181 0.000 1.315 227 G CA -0.924 44.091 45.100 -0.142 0.000 0.832 227 G HN -0.450 7.550 8.290 -0.099 0.230 0.573 228 G N -1.906 106.727 108.800 -0.277 0.000 2.757 228 G HA2 -0.314 nan 3.960 nan 0.000 0.638 228 G HA3 -0.314 nan 3.960 nan 0.000 0.638 228 G C -2.749 171.883 174.900 -0.446 0.000 1.344 228 G CA -0.369 44.613 45.100 -0.197 0.000 0.855 228 G HN -0.005 8.097 8.290 -0.314 0.000 0.537 229 Y N -1.685 118.650 120.300 0.058 0.000 2.634 229 Y HA 0.699 nan 4.550 nan 0.000 0.340 229 Y C -0.806 175.110 175.900 0.027 0.000 1.058 229 Y CA -1.561 56.575 58.100 0.059 0.000 1.081 229 Y CB 3.149 41.672 38.460 0.104 0.000 1.295 229 Y HN -0.171 8.270 8.280 0.268 0.000 0.487 230 N N -1.788 117.021 118.700 0.181 0.000 2.324 230 N HA 0.336 nan 4.740 nan 0.000 0.285 230 N C -2.305 173.233 175.510 0.045 0.000 1.076 230 N CA -0.171 52.929 53.050 0.084 0.000 0.864 230 N CB 2.989 41.503 38.487 0.046 0.000 1.632 230 N HN 0.186 8.694 8.380 0.214 0.000 0.478 231 T N 5.152 119.711 114.554 0.010 0.000 2.795 231 T HA 0.540 nan 4.350 nan 0.000 0.282 231 T C -1.175 173.511 174.700 -0.024 0.000 0.980 231 T CA -0.307 61.776 62.100 -0.029 0.000 1.012 231 T CB 0.598 69.438 68.868 -0.046 0.000 0.936 231 T HN -0.027 8.223 8.240 0.016 0.000 0.457 232 S N 5.317 120.996 115.700 -0.035 0.000 2.638 232 S HA 0.462 nan 4.470 nan 0.000 0.274 232 S C -2.100 172.468 174.600 -0.053 0.000 1.157 232 S CA -0.678 57.499 58.200 -0.037 0.000 0.826 232 S CB 2.462 65.643 63.200 -0.032 0.000 1.139 232 S HN 0.376 8.659 8.310 -0.044 0.000 0.474 233 S N -0.098 115.570 115.700 -0.053 0.000 2.599 233 S HA 0.876 nan 4.470 nan 0.000 0.287 233 S C -1.677 172.884 174.600 -0.065 0.000 1.105 233 S CA -0.666 57.498 58.200 -0.061 0.000 0.899 233 S CB 2.693 65.866 63.200 -0.046 0.000 1.100 233 S HN 0.222 8.506 8.310 -0.044 0.000 0.482 234 I N 1.645 122.171 120.570 -0.073 0.000 2.610 234 I HA 0.357 nan 4.170 nan 0.000 0.289 234 I C -2.580 173.509 176.117 -0.047 0.000 1.163 234 I CA -0.829 60.434 61.300 -0.063 0.000 1.044 234 I CB 3.577 41.527 38.000 -0.083 0.000 1.251 234 I HN 0.706 8.869 8.210 -0.078 0.000 0.424 235 D N 8.451 128.833 120.400 -0.030 0.000 2.339 235 D HA 0.320 nan 4.640 nan 0.000 0.241 235 D C 0.563 176.859 176.300 -0.006 0.000 1.183 235 D CA -0.157 53.831 54.000 -0.020 0.000 0.859 235 D CB 0.067 40.859 40.800 -0.014 0.000 1.067 235 D HN 0.222 8.574 8.370 -0.030 0.000 0.484 236 L N 5.130 126.348 121.223 -0.008 0.000 2.552 236 L HA -0.226 nan 4.340 nan 0.000 0.227 236 L C 1.289 178.162 176.870 0.004 0.000 1.146 236 L CA 0.980 55.826 54.840 0.010 0.000 0.858 236 L CB -0.465 41.586 42.059 -0.012 0.000 0.969 236 L HN 0.730 8.949 8.230 -0.019 0.000 0.451 237 N N 0.785 119.481 118.700 -0.006 0.000 2.192 237 N HA -0.327 nan 4.740 nan 0.000 0.188 237 N C 1.384 176.894 175.510 -0.001 0.000 1.013 237 N CA 2.992 56.034 53.050 -0.013 0.000 0.863 237 N CB -0.131 38.347 38.487 -0.015 0.000 0.990 237 N HN 0.041 8.682 8.380 -0.008 -0.266 0.430 238 S N -3.595 112.117 115.700 0.019 0.000 2.593 238 S HA 0.084 nan 4.470 nan 0.000 0.217 238 S C 0.789 175.424 174.600 0.059 0.000 0.966 238 S CA 0.702 58.922 58.200 0.034 0.000 0.914 238 S CB 0.167 63.395 63.200 0.046 0.000 0.776 238 S HN 0.004 8.306 8.310 0.020 0.021 0.523 239 V N -6.753 113.213 119.914 0.086 0.000 3.502 239 V HA 0.475 nan 4.120 nan 0.000 0.288 239 V C -1.229 174.990 176.094 0.208 0.000 1.461 239 V CA -0.354 62.050 62.300 0.173 0.000 1.029 239 V CB 1.554 33.525 31.823 0.247 0.000 0.843 239 V HN -0.437 7.621 8.190 0.068 0.173 0.438 240 I N -0.044 120.560 120.570 0.057 0.000 2.608 240 I HA 0.564 nan 4.170 nan 0.000 0.295 240 I C -1.555 174.526 176.117 -0.061 0.000 1.049 240 I CA -0.969 60.289 61.300 -0.071 0.000 1.063 240 I CB 2.943 40.808 38.000 -0.224 0.000 1.248 240 I HN -0.459 7.772 8.210 0.035 0.000 0.424 241 E N 4.966 125.123 120.200 -0.072 0.000 2.393 241 E HA 0.365 nan 4.350 nan 0.000 0.273 241 E C -2.109 174.453 176.600 -0.064 0.000 0.918 241 E CA -2.196 54.172 56.400 -0.054 0.000 0.773 241 E CB 3.609 33.293 29.700 -0.027 0.000 1.275 241 E HN 0.839 9.142 8.360 -0.095 0.000 0.451 242 N N 1.688 120.358 118.700 -0.050 0.000 2.420 242 N HA 0.252 nan 4.740 nan 0.000 0.249 242 N C -0.475 175.018 175.510 -0.030 0.000 1.033 242 N CA -0.291 52.732 53.050 -0.044 0.000 0.944 242 N CB 0.226 38.691 38.487 -0.037 0.000 1.113 242 N HN 0.247 8.601 8.380 -0.044 0.000 0.502 243 V N 8.745 128.642 119.914 -0.029 0.000 2.293 243 V HA 0.100 nan 4.120 nan 0.000 0.275 243 V C -0.157 175.928 176.094 -0.014 0.000 1.021 243 V CA -1.240 61.050 62.300 -0.016 0.000 0.815 243 V CB -0.155 31.661 31.823 -0.012 0.000 1.025 243 V HN 0.521 8.688 8.190 -0.038 0.000 0.448 244 D N 9.073 129.467 120.400 -0.010 0.000 2.708 244 D HA -0.365 nan 4.640 nan 0.000 0.236 244 D C 0.401 176.694 176.300 -0.012 0.000 1.146 244 D CA 0.498 54.494 54.000 -0.008 0.000 0.662 244 D CB -0.771 40.027 40.800 -0.005 0.000 1.059 244 D HN 0.800 9.165 8.370 -0.008 0.000 0.428 245 G N -5.100 103.691 108.800 -0.016 0.000 2.175 245 G HA2 -0.466 nan 3.960 nan 0.000 0.244 245 G HA3 -0.466 nan 3.960 nan 0.000 0.244 245 G C -1.347 173.536 174.900 -0.027 0.000 0.982 245 G CA 0.071 45.159 45.100 -0.019 0.000 0.641 245 G HN 0.009 8.503 8.290 -0.017 -0.214 0.527 246 S N 0.674 116.355 115.700 -0.032 0.000 2.473 246 S HA 0.370 nan 4.470 nan 0.000 0.307 246 S C -0.985 173.577 174.600 -0.064 0.000 1.094 246 S CA -1.162 57.012 58.200 -0.043 0.000 1.070 246 S CB 1.027 64.208 63.200 -0.032 0.000 1.019 246 S HN -0.498 7.613 8.310 -0.027 0.182 0.480 247 L N 6.129 127.297 121.223 -0.092 0.000 2.360 247 L HA 0.352 nan 4.340 nan 0.000 0.276 247 L C -0.269 176.492 176.870 -0.180 0.000 1.121 247 L CA 0.609 55.363 54.840 -0.143 0.000 0.845 247 L CB 0.408 42.359 42.059 -0.180 0.000 1.143 247 L HN 0.468 8.646 8.230 -0.086 0.000 0.452 248 K N 2.123 122.419 120.400 -0.173 0.000 2.443 248 K HA 0.296 nan 4.320 nan 0.000 0.251 248 K C -1.247 175.260 176.600 -0.154 0.000 0.972 248 K CA -2.485 53.715 56.287 -0.145 0.000 0.833 248 K CB 3.506 35.987 32.500 -0.032 0.000 1.317 248 K HN 0.646 8.809 8.250 -0.145 0.000 0.441 249 W N 0.756 122.057 121.300 0.002 0.000 2.150 249 W HA 0.117 nan 4.660 nan 0.000 0.341 249 W C -0.292 176.225 176.519 -0.004 0.000 1.276 249 W CA 0.665 58.010 57.345 0.000 0.000 1.238 249 W CB 0.846 30.309 29.460 0.004 0.000 1.128 249 W HN 0.008 8.246 8.180 0.097 0.000 0.581 250 Q N 2.604 122.604 119.800 0.333 0.000 2.451 250 Q HA 0.454 nan 4.340 nan 0.000 0.281 250 Q C -2.001 174.085 176.000 0.144 0.000 1.099 250 Q CA -2.788 53.118 55.803 0.171 0.000 0.806 250 Q CB 2.673 31.472 28.738 0.102 0.000 1.419 250 Q HN 0.281 8.779 8.270 0.496 0.070 0.427 251 P HA -0.062 nan 4.420 nan 0.000 0.276 251 P C -1.890 175.442 177.300 0.053 0.000 1.264 251 P CA 0.253 63.383 63.100 0.050 0.000 0.815 251 P CB 0.421 32.141 31.700 0.033 0.000 1.121 252 S N -2.233 113.485 115.700 0.030 0.000 2.640 252 S HA 0.011 nan 4.470 nan 0.000 0.262 252 S C -0.562 174.063 174.600 0.042 0.000 1.232 252 S CA -0.291 57.925 58.200 0.027 0.000 0.988 252 S CB 0.895 64.096 63.200 0.001 0.000 1.034 252 S HN 0.301 8.621 8.310 0.017 0.000 0.569 253 N N 0.351 119.072 118.700 0.034 0.000 2.294 253 N HA -0.049 nan 4.740 nan 0.000 0.275 253 N C -0.615 174.957 175.510 0.103 0.000 1.291 253 N CA -0.468 52.618 53.050 0.059 0.000 0.933 253 N CB 0.230 38.719 38.487 0.004 0.000 1.096 253 N HN 0.309 8.698 8.380 0.014 0.000 0.525 254 F N -3.419 116.527 119.950 -0.005 0.000 2.637 254 F HA 0.313 nan 4.527 nan 0.000 0.284 254 F C 0.406 176.214 175.800 0.013 0.000 1.105 254 F CA 0.935 58.934 58.000 -0.002 0.000 1.356 254 F CB 0.433 39.431 39.000 -0.003 0.000 1.096 254 F HN -0.184 8.202 8.300 0.142 0.000 0.616 255 I N -3.788 116.182 120.570 -1.000 0.000 3.001 255 I HA -0.065 nan 4.170 nan 0.000 0.268 255 I C 0.474 176.401 176.117 -0.316 0.000 1.267 255 I CA 2.326 63.122 61.300 -0.839 0.000 1.472 255 I CB -0.908 36.683 38.000 -0.682 0.000 1.089 255 I HN -0.345 7.410 8.210 -0.757 0.000 0.468 256 E N 1.546 121.632 120.200 -0.190 0.000 2.230 256 E HA -0.105 nan 4.350 nan 0.000 0.192 256 E C 0.372 176.950 176.600 -0.037 0.000 0.987 256 E CA 1.566 57.915 56.400 -0.085 0.000 0.841 256 E CB 0.024 29.689 29.700 -0.058 0.000 0.783 256 E HN 0.042 8.227 8.360 -0.190 0.061 0.481 257 T N -7.435 107.099 114.554 -0.034 0.000 3.040 257 T HA 0.294 nan 4.350 nan 0.000 0.266 257 T C -0.903 173.812 174.700 0.025 0.000 1.005 257 T CA -0.410 61.675 62.100 -0.026 0.000 0.906 257 T CB 0.701 69.534 68.868 -0.058 0.000 1.082 257 T HN -0.437 7.642 8.240 -0.055 0.128 0.531 258 c N 1.584 120.237 118.600 0.088 0.000 2.707 258 c HA 0.810 nan 4.570 nan 0.000 0.313 258 c C -0.993 173.204 174.090 0.178 0.000 1.209 258 c CA -1.114 55.346 56.329 0.218 0.000 1.635 258 c CB 2.990 45.673 42.510 0.288 0.000 2.206 258 c HN -0.467 7.753 8.230 -0.018 0.000 0.485 259 R N -0.115 120.525 120.500 0.233 0.000 2.869 259 R HA 0.268 nan 4.340 nan 0.000 0.263 259 R C -1.538 174.799 176.300 0.062 0.000 1.066 259 R CA -1.504 54.644 56.100 0.078 0.000 0.960 259 R CB 2.588 32.871 30.300 -0.028 0.000 1.221 259 R HN 0.953 9.314 8.270 0.329 0.105 0.474 260 N N -1.268 117.441 118.700 0.014 0.000 2.714 260 N HA -0.304 nan 4.740 nan 0.000 0.253 260 N C -1.890 173.657 175.510 0.062 0.000 1.024 260 N CA 0.598 53.660 53.050 0.020 0.000 0.726 260 N CB -1.248 37.237 38.487 -0.003 0.000 0.908 260 N HN 0.379 8.752 8.380 -0.011 0.000 0.542 261 T N -6.207 108.398 114.554 0.085 0.000 2.901 261 T HA 0.123 nan 4.350 nan 0.000 0.301 261 T C -0.611 174.141 174.700 0.086 0.000 1.012 261 T CA -0.418 61.760 62.100 0.130 0.000 1.135 261 T CB 0.415 69.405 68.868 0.203 0.000 0.936 261 T HN -0.352 7.926 8.240 0.064 0.000 0.539 262 Q N 1.527 121.374 119.800 0.078 0.000 2.418 262 Q HA 0.239 nan 4.340 nan 0.000 0.282 262 Q C -2.301 173.727 176.000 0.047 0.000 1.044 262 Q CA -1.291 54.544 55.803 0.053 0.000 0.813 262 Q CB 4.617 33.379 28.738 0.039 0.000 1.428 262 Q HN 0.697 9.020 8.270 0.088 0.000 0.402 263 L N 1.967 123.212 121.223 0.037 0.000 2.261 263 L HA 0.471 nan 4.340 nan 0.000 0.289 263 L C -1.702 175.182 176.870 0.024 0.000 1.059 263 L CA -1.053 53.805 54.840 0.030 0.000 0.816 263 L CB 0.520 42.595 42.059 0.027 0.000 1.191 263 L HN 0.210 8.461 8.230 0.035 0.000 0.431 264 A N 7.417 130.249 122.820 0.021 0.000 2.252 264 A HA 0.422 nan 4.320 nan 0.000 0.309 264 A C -0.771 176.821 177.584 0.013 0.000 1.285 264 A CA -1.066 50.981 52.037 0.017 0.000 0.900 264 A CB 0.920 19.931 19.000 0.018 0.000 1.157 264 A HN 0.992 9.041 8.150 0.022 0.114 0.536 265 G N 2.475 111.282 108.800 0.011 0.000 2.528 265 G HA2 -0.409 nan 3.960 nan 0.000 0.262 265 G HA3 -0.409 nan 3.960 nan 0.000 0.262 265 G C 0.256 175.162 174.900 0.009 0.000 1.200 265 G CA 0.985 46.090 45.100 0.009 0.000 0.951 265 G HN 0.264 8.561 8.290 0.012 0.000 0.566 266 S N 0.700 116.405 115.700 0.007 0.000 2.511 266 S HA 0.162 nan 4.470 nan 0.000 0.214 266 S C 0.745 175.350 174.600 0.008 0.000 0.997 266 S CA 0.286 58.491 58.200 0.007 0.000 0.908 266 S CB 0.468 63.671 63.200 0.005 0.000 0.803 266 S HN 0.609 8.922 8.310 0.006 0.000 0.504 267 S N -1.102 114.603 115.700 0.008 0.000 2.874 267 S HA 0.094 nan 4.470 nan 0.000 0.257 267 S C -1.698 172.908 174.600 0.010 0.000 0.975 267 S CA 0.613 58.818 58.200 0.009 0.000 1.326 267 S CB 1.113 64.316 63.200 0.004 0.000 1.215 267 S HN -0.252 8.063 8.310 0.008 0.000 0.679 268 E N 2.964 123.170 120.200 0.010 0.000 2.200 268 E HA 0.527 nan 4.350 nan 0.000 0.283 268 E C -2.394 174.214 176.600 0.013 0.000 1.015 268 E CA -0.916 55.490 56.400 0.010 0.000 0.819 268 E CB 2.101 31.807 29.700 0.010 0.000 1.081 268 E HN -0.516 7.851 8.360 0.011 0.000 0.397 269 L N 7.732 128.959 121.223 0.006 0.000 2.257 269 L HA 0.696 nan 4.340 nan 0.000 0.290 269 L C -2.291 174.588 176.870 0.016 0.000 1.044 269 L CA -1.180 53.664 54.840 0.008 0.000 0.810 269 L CB 1.693 43.736 42.059 -0.027 0.000 1.193 269 L HN 0.603 8.833 8.230 -0.000 0.000 0.425 270 A N 6.141 128.984 122.820 0.038 0.000 2.355 270 A HA 1.033 nan 4.320 nan 0.000 0.324 270 A C -2.543 175.090 177.584 0.081 0.000 1.117 270 A CA -2.032 50.034 52.037 0.048 0.000 0.785 270 A CB 3.345 22.369 19.000 0.041 0.000 1.254 270 A HN 1.127 9.304 8.150 0.045 0.000 0.453 271 A N 0.800 123.676 122.820 0.095 0.000 2.540 271 A HA 0.601 nan 4.320 nan 0.000 0.291 271 A C -2.861 174.808 177.584 0.142 0.000 1.083 271 A CA 0.229 52.347 52.037 0.136 0.000 0.650 271 A CB 3.284 22.415 19.000 0.218 0.000 1.292 271 A HN 0.613 8.811 8.150 0.078 0.000 0.435 272 E N -1.267 119.043 120.200 0.183 0.000 2.129 272 E HA 0.714 nan 4.350 nan 0.000 0.268 272 E C -1.403 175.442 176.600 0.409 0.000 0.900 272 E CA -1.400 55.154 56.400 0.257 0.000 0.755 272 E CB 2.052 31.872 29.700 0.200 0.000 1.117 272 E HN -0.122 8.346 8.360 0.179 0.000 0.410 273 c N 4.746 123.503 118.600 0.262 0.000 2.493 273 c HA 0.744 nan 4.570 nan 0.000 0.326 273 c C -0.770 173.181 174.090 -0.232 0.000 1.200 273 c CA -1.773 54.605 56.329 0.081 0.000 1.739 273 c CB 2.935 45.489 42.510 0.072 0.000 2.300 273 c HN 0.886 9.232 8.230 0.194 0.000 0.500 274 K N 2.749 122.807 120.400 -0.570 0.000 2.298 274 K HA 0.210 nan 4.320 nan 0.000 0.280 274 K C -0.082 176.350 176.600 -0.281 0.000 1.032 274 K CA 0.803 56.690 56.287 -0.666 0.000 0.958 274 K CB 0.597 32.659 32.500 -0.729 0.000 0.978 274 K HN 0.441 8.410 8.250 -0.468 0.000 0.472 275 T N 3.130 117.560 114.554 -0.206 0.000 2.810 275 T HA 0.329 nan 4.350 nan 0.000 0.277 275 T C 1.613 176.254 174.700 -0.098 0.000 0.973 275 T CA -1.782 60.253 62.100 -0.108 0.000 0.949 275 T CB 1.161 69.989 68.868 -0.067 0.000 1.075 275 T HN 0.489 8.484 8.240 -0.232 0.106 0.537 276 R N -0.460 120.003 120.500 -0.062 0.000 2.152 276 R HA -0.189 nan 4.340 nan 0.000 0.232 276 R C 1.026 177.297 176.300 -0.048 0.000 1.117 276 R CA 2.368 58.438 56.100 -0.050 0.000 0.981 276 R CB -0.967 29.314 30.300 -0.033 0.000 0.870 276 R HN 0.721 8.962 8.270 -0.049 0.000 0.451 277 A N -1.967 120.825 122.820 -0.046 0.000 2.259 277 A HA -0.013 nan 4.320 nan 0.000 0.208 277 A C -0.768 176.790 177.584 -0.042 0.000 1.201 277 A CA 0.052 52.068 52.037 -0.035 0.000 0.824 277 A CB -0.099 18.887 19.000 -0.022 0.000 0.838 277 A HN -0.527 7.566 8.150 -0.046 0.029 0.485 278 Q N -6.841 112.914 119.800 -0.075 0.000 2.503 278 Q HA -0.504 nan 4.340 nan 0.000 0.267 278 Q C -1.064 174.882 176.000 -0.089 0.000 1.030 278 Q CA 1.152 56.897 55.803 -0.096 0.000 1.041 278 Q CB -3.123 25.587 28.738 -0.046 0.000 1.406 278 Q HN -0.021 7.978 8.270 -0.088 0.219 0.524 279 Q N -2.501 117.244 119.800 -0.092 0.000 2.309 279 Q HA 0.241 nan 4.340 nan 0.000 0.264 279 Q C -1.267 174.692 176.000 -0.068 0.000 1.008 279 Q CA -1.760 54.037 55.803 -0.011 0.000 0.853 279 Q CB 2.803 31.556 28.738 0.024 0.000 1.314 279 Q HN -0.757 7.424 8.270 -0.101 0.029 0.448 280 F N 1.949 121.905 119.950 0.009 0.000 2.427 280 F HA 0.407 nan 4.527 nan 0.000 0.352 280 F C -0.032 175.776 175.800 0.014 0.000 1.100 280 F CA 0.814 58.822 58.000 0.013 0.000 1.191 280 F CB 0.506 39.514 39.000 0.012 0.000 1.128 280 F HN -0.037 8.504 8.300 0.402 0.000 0.533 281 V N -0.199 119.814 119.914 0.166 0.000 3.040 281 V HA 0.536 nan 4.120 nan 0.000 0.312 281 V C -1.566 174.596 176.094 0.114 0.000 1.115 281 V CA -2.666 59.699 62.300 0.109 0.000 0.998 281 V CB 3.730 35.584 31.823 0.052 0.000 1.042 281 V HN 0.561 8.827 8.190 0.127 0.000 0.433 282 S N 2.222 117.972 115.700 0.083 0.000 2.545 282 S HA 0.622 nan 4.470 nan 0.000 0.275 282 S C -1.107 173.528 174.600 0.058 0.000 1.299 282 S CA 0.387 58.631 58.200 0.074 0.000 1.048 282 S CB 0.292 63.525 63.200 0.054 0.000 0.938 282 S HN 0.148 8.500 8.310 0.069 0.000 0.496 283 T N 4.714 119.304 114.554 0.060 0.000 2.821 283 T HA 0.454 nan 4.350 nan 0.000 0.306 283 T C -2.707 172.015 174.700 0.037 0.000 1.313 283 T CA -0.389 61.737 62.100 0.043 0.000 1.012 283 T CB 1.635 70.528 68.868 0.041 0.000 1.298 283 T HN 0.425 8.708 8.240 0.072 0.000 0.502 284 K N 1.942 122.354 120.400 0.020 0.000 2.555 284 K HA 0.908 nan 4.320 nan 0.000 0.279 284 K C -2.183 174.416 176.600 -0.001 0.000 0.986 284 K CA -1.436 54.858 56.287 0.012 0.000 0.880 284 K CB 3.821 36.330 32.500 0.016 0.000 1.474 284 K HN 0.147 8.407 8.250 0.016 0.000 0.433 285 I N -0.409 120.155 120.570 -0.009 0.000 2.692 285 I HA 0.224 nan 4.170 nan 0.000 0.293 285 I C -2.585 173.531 176.117 -0.001 0.000 1.200 285 I CA -0.829 60.465 61.300 -0.009 0.000 1.036 285 I CB 4.198 42.179 38.000 -0.032 0.000 1.258 285 I HN 0.532 8.737 8.210 -0.008 0.000 0.421 286 N N 7.611 126.315 118.700 0.008 0.000 2.402 286 N HA 0.209 nan 4.740 nan 0.000 0.252 286 N C 1.396 176.917 175.510 0.018 0.000 1.118 286 N CA -0.456 52.599 53.050 0.008 0.000 0.945 286 N CB -0.269 38.218 38.487 0.000 0.000 1.147 286 N HN 0.642 9.028 8.380 0.011 0.000 0.495 287 L N 6.066 127.301 121.223 0.019 0.000 2.265 287 L HA -0.362 nan 4.340 nan 0.000 0.215 287 L C 0.965 177.853 176.870 0.030 0.000 1.117 287 L CA 2.629 57.491 54.840 0.036 0.000 0.782 287 L CB -0.406 41.672 42.059 0.030 0.000 0.914 287 L HN 0.754 8.991 8.230 0.012 0.000 0.441 288 D N -0.424 119.978 120.400 0.003 0.000 2.350 288 D HA -0.217 nan 4.640 nan 0.000 0.216 288 D C 1.342 177.606 176.300 -0.060 0.000 0.968 288 D CA 2.673 56.660 54.000 -0.020 0.000 0.894 288 D CB -0.735 40.050 40.800 -0.025 0.000 0.909 288 D HN -0.185 8.448 8.370 0.002 -0.262 0.520 289 D N -1.483 118.881 120.400 -0.060 0.000 2.117 289 D HA -0.162 nan 4.640 nan 0.000 0.197 289 D C 1.026 177.077 176.300 -0.414 0.000 0.987 289 D CA 2.483 56.372 54.000 -0.185 0.000 0.829 289 D CB 0.280 41.035 40.800 -0.075 0.000 0.961 289 D HN -0.309 7.876 8.370 -0.013 0.177 0.460 290 H N -5.774 113.273 119.070 -0.037 0.000 3.398 290 H HA 0.237 nan 4.556 nan 0.000 0.260 290 H C -1.035 174.228 175.328 -0.108 0.000 1.189 290 H CA -0.090 55.886 56.048 -0.120 0.000 1.145 290 H CB 3.356 33.062 29.762 -0.094 0.000 1.599 290 H HN -0.752 7.572 8.280 0.075 0.000 0.615 291 I N 0.867 121.479 120.570 0.070 0.000 2.312 291 I HA 0.191 nan 4.170 nan 0.000 0.290 291 I C -1.068 175.055 176.117 0.011 0.000 1.008 291 I CA -2.119 59.218 61.300 0.062 0.000 1.226 291 I CB -1.234 36.815 38.000 0.082 0.000 1.371 291 I HN -0.337 7.909 8.210 0.060 0.000 0.468 292 A N 8.621 131.440 122.820 -0.001 0.000 2.350 292 A HA 0.404 nan 4.320 nan 0.000 0.318 292 A C -2.156 175.428 177.584 0.001 0.000 1.132 292 A CA -1.701 50.328 52.037 -0.013 0.000 0.811 292 A CB 3.440 22.420 19.000 -0.033 0.000 1.313 292 A HN 0.770 8.924 8.150 0.007 0.000 0.454 293 N N 0.327 119.025 118.700 -0.003 0.000 2.527 293 N HA 0.250 nan 4.740 nan 0.000 0.236 293 N C -0.894 174.615 175.510 -0.001 0.000 0.999 293 N CA -0.983 52.069 53.050 0.002 0.000 0.935 293 N CB 0.059 38.546 38.487 0.001 0.000 1.132 293 N HN 0.250 8.625 8.380 -0.009 0.000 0.511 294 I N 8.014 128.585 120.570 0.003 0.000 2.310 294 I HA 0.022 nan 4.170 nan 0.000 0.287 294 I C -0.113 176.006 176.117 0.003 0.000 1.073 294 I CA -1.895 59.405 61.300 0.001 0.000 1.216 294 I CB -1.801 36.201 38.000 0.003 0.000 1.415 294 I HN 0.557 8.772 8.210 0.008 0.000 0.480 295 D N 9.412 129.812 120.400 0.001 0.000 2.686 295 D HA -0.365 nan 4.640 nan 0.000 0.235 295 D C 0.320 176.623 176.300 0.004 0.000 1.160 295 D CA 0.688 54.689 54.000 0.002 0.000 0.645 295 D CB -0.710 40.091 40.800 0.002 0.000 1.039 295 D HN 0.695 9.064 8.370 -0.001 0.000 0.423 296 G N -4.874 103.929 108.800 0.004 0.000 2.175 296 G HA2 -0.440 nan 3.960 nan 0.000 0.244 296 G HA3 -0.440 nan 3.960 nan 0.000 0.244 296 G C -0.945 173.960 174.900 0.009 0.000 0.982 296 G CA 0.030 45.133 45.100 0.006 0.000 0.641 296 G HN 0.139 8.691 8.290 0.003 -0.259 0.527 297 T N 3.199 117.759 114.554 0.011 0.000 2.824 297 T HA 0.304 nan 4.350 nan 0.000 0.282 297 T C -1.073 173.638 174.700 0.020 0.000 0.993 297 T CA -0.557 61.552 62.100 0.015 0.000 0.967 297 T CB 1.995 70.873 68.868 0.016 0.000 0.960 297 T HN -0.480 7.588 8.240 0.009 0.178 0.441 298 L N 4.775 126.013 121.223 0.025 0.000 2.410 298 L HA 0.272 nan 4.340 nan 0.000 0.273 298 L C -0.528 176.370 176.870 0.046 0.000 1.144 298 L CA 0.578 55.439 54.840 0.034 0.000 0.863 298 L CB -0.022 42.060 42.059 0.038 0.000 1.140 298 L HN 0.440 8.685 8.230 0.024 0.000 0.463 299 K N 2.736 123.167 120.400 0.052 0.000 2.498 299 K HA 0.377 nan 4.320 nan 0.000 0.254 299 K C -2.008 174.650 176.600 0.097 0.000 0.933 299 K CA -1.556 54.775 56.287 0.073 0.000 0.806 299 K CB 4.266 36.794 32.500 0.046 0.000 1.301 299 K HN 0.388 8.662 8.250 0.040 0.000 0.432 300 Y N 3.622 123.936 120.300 0.024 0.000 2.309 300 Y HA 0.214 nan 4.550 nan 0.000 0.327 300 Y C -0.957 174.969 175.900 0.044 0.000 1.172 300 Y CA 0.303 58.424 58.100 0.035 0.000 1.280 300 Y CB 0.892 39.359 38.460 0.012 0.000 1.234 300 Y HN 0.185 8.609 8.280 0.241 0.000 0.512 301 E N 0.000 119.685 120.200 -0.859 0.000 2.725 301 E HA 0.000 nan 4.350 nan 0.000 0.291 301 E CA 0.000 56.059 56.400 -0.568 0.000 0.976 301 E CB 0.000 29.570 29.700 -0.216 0.000 0.812 301 E HN 0.000 7.771 8.360 -0.981 0.000 0.440