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 1fym_1_A DATA FIRST_RESID 193 DATA SEQUENCE ARPAFVNKLW SMVNDKSNEK FIHWSTSGES IVVPNRERFV QEVLPKYFKH DATA SEQUENCE SNFASFVRQL NMYGWHKVQD VKSXXXXXXN DSRWEFENER HA 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 193 A HA 0.000 nan 4.320 nan 0.000 0.244 193 A C 0.000 177.581 177.584 -0.004 0.000 1.274 193 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 193 A CB 0.000 19.001 19.000 0.002 0.000 0.831 194 R N 1.837 122.326 120.500 -0.018 0.000 2.560 194 R HA 0.514 4.855 4.340 0.001 0.000 0.270 194 R C -2.458 173.843 176.300 0.001 0.000 1.074 194 R CA -1.548 54.541 56.100 -0.018 0.000 1.140 194 R CB 0.291 30.557 30.300 -0.057 0.000 1.073 194 R HN 0.416 nan 8.270 nan 0.000 0.527 195 P HA -0.074 nan 4.420 nan 0.000 0.266 195 P C 0.096 177.421 177.300 0.042 0.000 1.193 195 P CA 0.323 63.462 63.100 0.064 0.000 0.770 195 P CB 0.596 32.369 31.700 0.121 0.000 0.836 196 A N 2.709 125.580 122.820 0.084 0.000 1.940 196 A HA -0.240 4.081 4.320 0.001 0.000 0.219 196 A C 1.878 179.510 177.584 0.080 0.000 1.176 196 A CA 1.535 53.612 52.037 0.067 0.000 0.631 196 A CB -1.600 17.448 19.000 0.081 0.000 0.814 196 A HN 0.630 nan 8.150 nan 0.000 0.446 197 F N 0.681 120.669 119.950 0.063 0.000 2.134 197 F HA -0.142 4.387 4.527 0.004 0.000 0.299 197 F C 2.210 177.990 175.800 -0.033 0.000 1.097 197 F CA 1.871 59.938 58.000 0.113 0.000 1.264 197 F CB -0.318 38.776 39.000 0.157 0.000 1.001 197 F HN 0.029 nan 8.300 nan 0.000 0.479 198 V N 0.992 120.742 119.914 -0.273 0.000 2.295 198 V HA -0.362 3.759 4.120 0.001 0.000 0.246 198 V C 1.948 177.947 176.094 -0.157 0.000 1.049 198 V CA 2.483 64.599 62.300 -0.307 0.000 1.024 198 V CB -1.087 30.575 31.823 -0.268 0.000 0.648 198 V HN 0.408 nan 8.190 nan 0.000 0.447 199 N N -0.074 118.570 118.700 -0.094 0.000 2.084 199 N HA -0.193 4.548 4.740 0.001 0.000 0.190 199 N C 1.880 177.384 175.510 -0.009 0.000 1.030 199 N CA 1.328 54.377 53.050 -0.003 0.000 0.849 199 N CB -0.212 38.273 38.487 -0.004 0.000 1.012 199 N HN 0.483 nan 8.380 nan 0.000 0.423 200 K N 0.542 120.863 120.400 -0.132 0.000 2.026 200 K HA -0.129 4.192 4.320 0.001 0.000 0.208 200 K C 2.012 178.413 176.600 -0.331 0.000 1.048 200 K CA 0.842 57.013 56.287 -0.194 0.000 0.929 200 K CB -0.272 32.043 32.500 -0.310 0.000 0.713 200 K HN 0.081 nan 8.250 nan 0.000 0.439 201 L N 1.132 122.102 121.223 -0.422 0.000 2.012 201 L HA -0.189 4.152 4.340 0.001 0.000 0.210 201 L C 2.044 178.741 176.870 -0.290 0.000 1.073 201 L CA 1.671 56.253 54.840 -0.430 0.000 0.748 201 L CB -0.669 41.011 42.059 -0.632 0.000 0.891 201 L HN 0.409 nan 8.230 nan 0.000 0.431 202 W N 0.381 121.525 121.300 -0.259 0.000 2.315 202 W HA -0.328 4.332 4.660 0.000 0.000 0.323 202 W C 2.669 179.128 176.519 -0.099 0.000 1.233 202 W CA 2.841 60.122 57.345 -0.107 0.000 1.267 202 W CB -0.785 28.661 29.460 -0.023 0.000 1.160 202 W HN 0.546 nan 8.180 nan 0.000 0.474 203 S N 1.149 116.800 115.700 -0.082 0.000 2.399 203 S HA -0.313 4.157 4.470 0.001 0.000 0.231 203 S C 2.006 176.472 174.600 -0.224 0.000 1.022 203 S CA 2.133 60.274 58.200 -0.098 0.000 0.983 203 S CB -1.096 62.179 63.200 0.125 0.000 0.803 203 S HN 0.550 nan 8.310 nan 0.000 0.480 204 M N 0.715 120.032 119.600 -0.471 0.000 2.254 204 M HA 0.143 4.624 4.480 0.001 0.000 0.265 204 M C 1.859 177.960 176.300 -0.331 0.000 1.066 204 M CA 1.286 56.259 55.300 -0.544 0.000 1.123 204 M CB -0.659 31.369 32.600 -0.952 0.000 1.388 204 M HN 0.147 nan 8.290 nan 0.000 0.425 205 V N 1.677 121.325 119.914 -0.443 0.000 2.591 205 V HA -0.112 4.008 4.120 0.001 0.000 0.249 205 V C 1.940 177.772 176.094 -0.437 0.000 1.053 205 V CA 1.497 63.471 62.300 -0.542 0.000 1.068 205 V CB -1.045 30.186 31.823 -0.987 0.000 0.689 205 V HN 0.560 nan 8.190 nan 0.000 0.462 206 N N -0.547 117.897 118.700 -0.428 0.000 2.415 206 N HA -0.019 4.722 4.740 0.001 0.000 0.176 206 N C 0.802 176.239 175.510 -0.121 0.000 1.042 206 N CA 0.306 53.190 53.050 -0.276 0.000 0.902 206 N CB -0.023 38.172 38.487 -0.487 0.000 0.986 206 N HN 0.422 nan 8.380 nan 0.000 0.447 207 D N 1.526 121.869 120.400 -0.095 0.000 2.401 207 D HA -0.039 4.602 4.640 0.001 0.000 0.254 207 D C 1.047 177.364 176.300 0.028 0.000 1.192 207 D CA 0.102 54.101 54.000 -0.001 0.000 0.885 207 D CB 1.292 42.126 40.800 0.057 0.000 1.147 207 D HN -0.109 nan 8.370 nan 0.000 0.478 208 K N 1.913 122.334 120.400 0.035 0.000 2.211 208 K HA -0.151 4.170 4.320 0.001 0.000 0.204 208 K C 1.694 178.335 176.600 0.068 0.000 1.047 208 K CA 1.511 57.824 56.287 0.044 0.000 0.935 208 K CB -0.036 32.484 32.500 0.034 0.000 0.728 208 K HN 0.341 nan 8.250 nan 0.000 0.452 209 S N -0.626 115.123 115.700 0.081 0.000 2.561 209 S HA 0.040 4.510 4.470 0.001 0.000 0.225 209 S C 1.021 175.738 174.600 0.195 0.000 0.977 209 S CA 0.362 58.629 58.200 0.111 0.000 0.926 209 S CB -0.114 63.133 63.200 0.077 0.000 0.769 209 S HN 0.275 nan 8.310 nan 0.000 0.533 210 N N 1.278 120.097 118.700 0.198 0.000 2.205 210 N HA 0.132 4.873 4.740 0.001 0.000 0.201 210 N C 1.274 176.970 175.510 0.310 0.000 1.128 210 N CA 0.179 53.417 53.050 0.312 0.000 0.867 210 N CB -0.037 38.564 38.487 0.191 0.000 0.996 210 N HN 0.642 nan 8.380 nan 0.000 0.503 211 E N 1.728 122.034 120.200 0.178 0.000 2.113 211 E HA -0.232 4.119 4.350 0.001 0.000 0.210 211 E C 0.805 177.455 176.600 0.084 0.000 1.040 211 E CA 1.374 57.837 56.400 0.105 0.000 0.847 211 E CB 0.233 29.950 29.700 0.027 0.000 0.755 211 E HN 0.038 nan 8.360 nan 0.000 0.459 212 K N -0.597 119.759 120.400 -0.074 0.000 2.504 212 K HA -0.071 4.250 4.320 0.001 0.000 0.195 212 K C 1.540 177.823 176.600 -0.528 0.000 1.036 212 K CA 0.719 56.800 56.287 -0.344 0.000 0.984 212 K CB 0.000 32.157 32.500 -0.572 0.000 0.788 212 K HN 0.264 nan 8.250 nan 0.000 0.488 213 F N -0.625 119.410 119.950 0.141 0.000 2.592 213 F HA 0.326 4.854 4.527 0.001 0.000 0.280 213 F C 0.910 176.772 175.800 0.102 0.000 1.083 213 F CA -0.286 57.813 58.000 0.164 0.000 1.365 213 F CB 0.760 39.895 39.000 0.225 0.000 1.100 213 F HN -0.204 nan 8.300 nan 0.000 0.633 214 I N 0.377 121.076 120.570 0.216 0.000 2.710 214 I HA 0.357 4.527 4.170 0.001 0.000 0.290 214 I C -1.621 174.456 176.117 -0.066 0.000 1.318 214 I CA -0.522 60.744 61.300 -0.057 0.000 1.045 214 I CB 1.651 39.600 38.000 -0.085 0.000 1.307 214 I HN 0.276 nan 8.210 nan 0.000 0.424 215 H N 2.916 121.905 119.070 -0.137 0.000 3.003 215 H HA 0.444 5.001 4.556 0.002 0.000 0.327 215 H C -2.128 173.127 175.328 -0.123 0.000 1.353 215 H CA -1.102 54.856 56.048 -0.151 0.000 1.142 215 H CB 0.387 30.130 29.762 -0.033 0.000 1.864 215 H HN 0.482 nan 8.280 nan 0.000 0.529 216 W N 1.621 123.000 121.300 0.131 0.000 2.150 216 W HA 0.400 5.061 4.660 0.002 0.000 0.341 216 W C 0.613 177.263 176.519 0.219 0.000 1.276 216 W CA 0.135 57.545 57.345 0.107 0.000 1.238 216 W CB 0.845 30.351 29.460 0.078 0.000 1.128 216 W HN 0.765 nan 8.180 nan 0.000 0.581 217 S N 0.033 115.998 115.700 0.441 0.000 2.614 217 S HA 0.104 4.575 4.470 0.001 0.000 0.265 217 S C 0.930 175.682 174.600 0.254 0.000 1.303 217 S CA -0.277 58.105 58.200 0.305 0.000 1.000 217 S CB 1.194 64.531 63.200 0.228 0.000 0.935 217 S HN 0.538 nan 8.310 nan 0.000 0.551 218 T N 1.971 116.628 114.554 0.172 0.000 2.685 218 T HA -0.175 4.176 4.350 0.001 0.000 0.268 218 T C 2.133 176.882 174.700 0.082 0.000 1.034 218 T CA 2.158 64.323 62.100 0.108 0.000 1.149 218 T CB -0.808 68.103 68.868 0.072 0.000 0.860 218 T HN 0.918 nan 8.240 nan 0.000 0.449 219 S N 0.035 115.788 115.700 0.088 0.000 2.436 219 S HA 0.266 4.736 4.470 0.001 0.000 0.228 219 S C 2.012 176.639 174.600 0.045 0.000 1.014 219 S CA 1.023 59.258 58.200 0.059 0.000 0.950 219 S CB -0.267 62.970 63.200 0.063 0.000 0.784 219 S HN 0.786 nan 8.310 nan 0.000 0.504 220 G N 1.000 109.859 108.800 0.099 0.000 2.195 220 G HA2 -0.272 3.688 3.960 0.001 0.000 0.246 220 G HA3 -0.272 3.688 3.960 0.001 0.000 0.246 220 G C 0.527 175.535 174.900 0.181 0.000 0.984 220 G CA 0.364 45.489 45.100 0.042 0.000 0.633 220 G HN 0.556 nan 8.290 nan 0.000 0.525 221 E N 0.376 120.695 120.200 0.198 0.000 2.418 221 E HA 0.241 4.591 4.350 0.001 0.000 0.197 221 E C 1.257 178.080 176.600 0.373 0.000 1.026 221 E CA 0.891 57.433 56.400 0.237 0.000 0.862 221 E CB 0.063 29.849 29.700 0.144 0.000 0.799 221 E HN 0.790 nan 8.360 nan 0.000 0.518 222 S N -0.782 115.179 115.700 0.434 0.000 2.625 222 S HA 0.525 4.996 4.470 0.001 0.000 0.271 222 S C -0.834 174.010 174.600 0.406 0.000 1.161 222 S CA -1.024 57.452 58.200 0.461 0.000 0.820 222 S CB 1.262 64.639 63.200 0.294 0.000 1.137 222 S HN 0.025 nan 8.310 nan 0.000 0.470 223 I N 1.588 122.289 120.570 0.220 0.000 2.378 223 I HA 0.499 4.670 4.170 0.001 0.000 0.291 223 I C -1.037 175.045 176.117 -0.058 0.000 0.992 223 I CA -1.041 60.223 61.300 -0.059 0.000 1.154 223 I CB 1.970 39.777 38.000 -0.322 0.000 1.315 223 I HN 0.465 nan 8.210 nan 0.000 0.448 224 V N 7.137 126.905 119.914 -0.242 0.000 2.398 224 V HA 0.334 4.455 4.120 0.001 0.000 0.286 224 V C -0.045 175.830 176.094 -0.365 0.000 1.026 224 V CA -0.645 61.476 62.300 -0.299 0.000 0.868 224 V CB 1.756 33.357 31.823 -0.369 0.000 0.982 224 V HN 0.416 nan 8.190 nan 0.000 0.443 225 V N 7.957 127.762 119.914 -0.182 0.000 2.289 225 V HA 0.253 4.373 4.120 0.001 0.000 0.272 225 V C -1.163 174.906 176.094 -0.042 0.000 1.026 225 V CA -1.170 61.032 62.300 -0.162 0.000 0.807 225 V CB 1.415 33.120 31.823 -0.197 0.000 1.044 225 V HN 0.721 nan 8.190 nan 0.000 0.443 226 P HA -0.166 nan 4.420 nan 0.000 0.216 226 P C 0.406 177.730 177.300 0.040 0.000 1.153 226 P CA 1.385 64.492 63.100 0.012 0.000 0.858 226 P CB 0.464 32.174 31.700 0.016 0.000 0.789 227 N N -0.751 117.985 118.700 0.060 0.000 2.558 227 N HA 0.069 4.810 4.740 0.001 0.000 0.285 227 N C 1.016 176.573 175.510 0.078 0.000 1.112 227 N CA -0.439 52.655 53.050 0.074 0.000 0.857 227 N CB 1.285 39.815 38.487 0.071 0.000 1.376 227 N HN -0.265 nan 8.380 nan 0.000 0.526 228 R N 2.620 123.111 120.500 -0.014 0.000 2.112 228 R HA -0.210 4.130 4.340 0.001 0.000 0.242 228 R C 0.493 176.713 176.300 -0.134 0.000 1.137 228 R CA 2.166 58.103 56.100 -0.271 0.000 0.944 228 R CB 0.080 30.041 30.300 -0.564 0.000 0.857 228 R HN 0.606 nan 8.270 nan 0.000 0.435 229 E N -0.161 119.999 120.200 -0.067 0.000 2.051 229 E HA -0.132 4.218 4.350 0.001 0.000 0.192 229 E C 2.246 178.873 176.600 0.045 0.000 0.991 229 E CA 1.395 57.781 56.400 -0.023 0.000 0.799 229 E CB -0.230 29.466 29.700 -0.008 0.000 0.748 229 E HN 0.345 nan 8.360 nan 0.000 0.449 230 R N -0.423 120.155 120.500 0.129 0.000 2.091 230 R HA -0.128 4.212 4.340 0.001 0.000 0.238 230 R C 2.329 178.759 176.300 0.217 0.000 1.136 230 R CA 1.446 57.684 56.100 0.230 0.000 0.959 230 R CB -0.523 30.017 30.300 0.399 0.000 0.856 230 R HN 0.221 nan 8.270 nan 0.000 0.437 231 F N 1.278 121.307 119.950 0.131 0.000 2.075 231 F HA -0.200 4.327 4.527 -0.000 0.000 0.297 231 F C 2.099 177.849 175.800 -0.083 0.000 1.113 231 F CA 1.295 59.318 58.000 0.038 0.000 1.218 231 F CB -0.458 38.578 39.000 0.059 0.000 0.984 231 F HN -0.287 nan 8.300 nan 0.000 0.472 232 V N 1.552 121.419 119.914 -0.077 0.000 2.324 232 V HA -0.360 3.761 4.120 0.001 0.000 0.250 232 V C 2.336 178.296 176.094 -0.223 0.000 1.060 232 V CA 2.526 64.721 62.300 -0.174 0.000 1.042 232 V CB -1.046 30.762 31.823 -0.026 0.000 0.650 232 V HN 0.686 nan 8.190 nan 0.000 0.450 233 Q N -1.506 118.193 119.800 -0.168 0.000 2.384 233 Q HA 0.043 4.384 4.340 0.001 0.000 0.207 233 Q C 1.436 177.298 176.000 -0.230 0.000 0.904 233 Q CA 0.509 56.216 55.803 -0.160 0.000 0.933 233 Q CB 0.172 28.857 28.738 -0.088 0.000 1.077 233 Q HN 0.552 nan 8.270 nan 0.000 0.522 234 E N 0.474 120.460 120.200 -0.357 0.000 2.372 234 E HA 0.086 4.436 4.350 0.001 0.000 0.201 234 E C 1.629 177.909 176.600 -0.534 0.000 0.938 234 E CA 0.516 56.609 56.400 -0.511 0.000 0.944 234 E CB 1.078 30.230 29.700 -0.912 0.000 0.937 234 E HN 0.180 nan 8.360 nan 0.000 0.495 235 V N 0.957 120.535 119.914 -0.560 0.000 2.854 235 V HA 0.026 4.146 4.120 0.001 0.000 0.236 235 V C 2.365 178.260 176.094 -0.333 0.000 1.157 235 V CA 0.179 62.224 62.300 -0.426 0.000 1.187 235 V CB -0.224 31.328 31.823 -0.453 0.000 0.949 235 V HN 0.094 nan 8.190 nan 0.000 0.488 236 L N 1.376 122.214 121.223 -0.643 0.000 2.034 236 L HA -0.162 4.178 4.340 0.001 0.000 0.217 236 L C -0.033 176.811 176.870 -0.043 0.000 1.077 236 L CA 2.353 56.989 54.840 -0.339 0.000 0.769 236 L CB -1.640 40.166 42.059 -0.422 0.000 0.890 236 L HN 0.370 nan 8.230 nan 0.000 0.435 237 P HA -0.175 nan 4.420 nan 0.000 0.223 237 P C 0.901 178.122 177.300 -0.132 0.000 1.144 237 P CA 1.432 64.475 63.100 -0.096 0.000 0.783 237 P CB -0.054 31.571 31.700 -0.125 0.000 0.771 238 K N -1.791 118.501 120.400 -0.179 0.000 2.365 238 K HA -0.004 4.317 4.320 0.001 0.000 0.197 238 K C 1.532 177.766 176.600 -0.610 0.000 1.042 238 K CA 0.913 56.966 56.287 -0.390 0.000 0.987 238 K CB -0.161 32.033 32.500 -0.510 0.000 0.779 238 K HN 0.238 nan 8.250 nan 0.000 0.484 239 Y N -1.197 118.998 120.300 -0.175 0.000 2.581 239 Y HA 0.258 4.808 4.550 0.000 0.000 0.271 239 Y C 0.250 175.810 175.900 -0.566 0.000 1.100 239 Y CA -0.414 57.470 58.100 -0.359 0.000 1.281 239 Y CB 0.647 38.880 38.460 -0.377 0.000 1.237 239 Y HN -0.202 nan 8.280 nan 0.000 0.514 240 F N 0.537 120.516 119.950 0.048 0.000 2.551 240 F HA 0.472 5.001 4.527 0.002 0.000 0.316 240 F C -0.282 175.483 175.800 -0.057 0.000 1.089 240 F CA -1.689 56.327 58.000 0.026 0.000 0.915 240 F CB 1.440 40.488 39.000 0.081 0.000 1.186 240 F HN -0.446 nan 8.300 nan 0.000 0.456 241 K N 2.195 122.642 120.400 0.077 0.000 2.234 241 K HA 0.281 4.601 4.320 0.001 0.000 0.282 241 K C -0.670 175.871 176.600 -0.099 0.000 1.039 241 K CA -0.550 55.646 56.287 -0.151 0.000 0.928 241 K CB 0.393 32.755 32.500 -0.231 0.000 1.039 241 K HN 0.644 nan 8.250 nan 0.000 0.470 242 H N -0.674 118.430 119.070 0.057 0.000 2.756 242 H HA -0.133 4.425 4.556 0.003 0.000 0.315 242 H C -0.555 174.802 175.328 0.048 0.000 1.210 242 H CA 0.528 56.601 56.048 0.041 0.000 1.150 242 H CB -2.114 27.670 29.762 0.037 0.000 1.463 242 H HN 0.709 nan 8.280 nan 0.000 0.427 243 S N 0.787 116.556 115.700 0.113 0.000 2.584 243 S HA 0.545 5.016 4.470 0.001 0.000 0.273 243 S C 0.676 175.293 174.600 0.029 0.000 1.311 243 S CA -0.308 57.929 58.200 0.062 0.000 1.034 243 S CB 2.347 65.585 63.200 0.064 0.000 0.939 243 S HN 0.644 nan 8.310 nan 0.000 0.513 244 N N -0.326 118.376 118.700 0.004 0.000 2.405 244 N HA 0.391 5.132 4.740 0.001 0.000 0.274 244 N C -0.329 175.218 175.510 0.062 0.000 1.170 244 N CA -1.033 52.043 53.050 0.042 0.000 0.848 244 N CB 0.371 38.887 38.487 0.047 0.000 1.629 244 N HN 0.324 nan 8.380 nan 0.000 0.481 245 F N 1.311 121.239 119.950 -0.036 0.000 2.161 245 F HA -0.014 4.513 4.527 0.000 0.000 0.300 245 F C 2.279 178.085 175.800 0.009 0.000 1.089 245 F CA 1.904 59.896 58.000 -0.014 0.000 1.282 245 F CB -0.310 38.637 39.000 -0.089 0.000 1.010 245 F HN 0.807 nan 8.300 nan 0.000 0.485 246 A N -0.789 122.086 122.820 0.091 0.000 1.883 246 A HA -0.200 4.120 4.320 0.001 0.000 0.217 246 A C 2.388 179.924 177.584 -0.079 0.000 1.186 246 A CA 2.184 54.234 52.037 0.023 0.000 0.624 246 A CB -1.213 17.820 19.000 0.055 0.000 0.822 246 A HN 0.396 nan 8.150 nan 0.000 0.444 247 S N -1.005 114.644 115.700 -0.085 0.000 2.348 247 S HA -0.139 4.332 4.470 0.001 0.000 0.221 247 S C 1.681 176.127 174.600 -0.255 0.000 1.033 247 S CA 1.406 59.517 58.200 -0.148 0.000 1.010 247 S CB -0.608 62.517 63.200 -0.126 0.000 0.891 247 S HN 0.596 nan 8.310 nan 0.000 0.442 248 F N 2.776 122.467 119.950 -0.431 0.000 2.063 248 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 248 F C 2.202 177.677 175.800 -0.541 0.000 1.109 248 F CA 1.278 58.975 58.000 -0.505 0.000 1.212 248 F CB -0.719 37.962 39.000 -0.532 0.000 0.973 248 F HN -0.028 nan 8.300 nan 0.000 0.480 249 V N 0.929 120.506 119.914 -0.561 0.000 2.343 249 V HA -0.307 3.814 4.120 0.001 0.000 0.247 249 V C 2.517 178.392 176.094 -0.365 0.000 1.051 249 V CA 2.277 64.291 62.300 -0.477 0.000 1.036 249 V CB -0.705 31.004 31.823 -0.190 0.000 0.654 249 V HN 0.303 nan 8.190 nan 0.000 0.451 250 R N -0.419 119.902 120.500 -0.299 0.000 2.073 250 R HA -0.168 4.173 4.340 0.001 0.000 0.234 250 R C 2.452 178.525 176.300 -0.378 0.000 1.134 250 R CA 1.481 57.429 56.100 -0.254 0.000 0.952 250 R CB -0.403 29.783 30.300 -0.191 0.000 0.850 250 R HN 0.568 nan 8.270 nan 0.000 0.433 251 Q N 0.779 120.234 119.800 -0.575 0.000 2.030 251 Q HA -0.159 4.181 4.340 0.001 0.000 0.204 251 Q C 2.397 177.925 176.000 -0.786 0.000 0.986 251 Q CA 1.355 56.623 55.803 -0.893 0.000 0.843 251 Q CB -0.302 27.454 28.738 -1.637 0.000 0.904 251 Q HN 0.399 nan 8.270 nan 0.000 0.420 252 L N 0.977 121.757 121.223 -0.738 0.000 2.043 252 L HA -0.260 4.081 4.340 0.001 0.000 0.212 252 L C 2.338 179.153 176.870 -0.092 0.000 1.075 252 L CA 1.515 56.167 54.840 -0.313 0.000 0.752 252 L CB -0.595 41.034 42.059 -0.718 0.000 0.891 252 L HN 0.318 nan 8.230 nan 0.000 0.432 253 N N 0.315 118.870 118.700 -0.242 0.000 2.069 253 N HA -0.233 4.507 4.740 0.001 0.000 0.191 253 N C 1.940 177.305 175.510 -0.242 0.000 1.031 253 N CA 1.595 54.498 53.050 -0.245 0.000 0.852 253 N CB -0.137 38.240 38.487 -0.184 0.000 1.018 253 N HN 0.161 nan 8.380 nan 0.000 0.423 254 M N -1.036 118.378 119.600 -0.311 0.000 2.195 254 M HA -0.212 4.269 4.480 0.001 0.000 0.260 254 M C 0.679 176.590 176.300 -0.648 0.000 1.066 254 M CA 1.460 56.474 55.300 -0.476 0.000 1.089 254 M CB -0.237 31.993 32.600 -0.617 0.000 1.377 254 M HN 0.296 nan 8.290 nan 0.000 0.411 255 Y N -0.648 119.642 120.300 -0.017 0.000 2.493 255 Y HA 0.309 4.860 4.550 0.002 0.000 0.275 255 Y C 1.491 177.329 175.900 -0.103 0.000 1.183 255 Y CA 0.336 58.469 58.100 0.056 0.000 1.258 255 Y CB -0.087 38.546 38.460 0.287 0.000 1.108 255 Y HN 0.420 nan 8.280 nan 0.000 0.521 256 G N -1.325 107.402 108.800 -0.122 0.000 2.157 256 G HA2 -0.285 3.675 3.960 0.001 0.000 0.248 256 G HA3 -0.285 3.675 3.960 0.001 0.000 0.248 256 G C -0.313 174.402 174.900 -0.307 0.000 0.979 256 G CA -0.436 44.534 45.100 -0.216 0.000 0.650 256 G HN 0.335 nan 8.290 nan 0.000 0.529 257 W N 1.529 122.722 121.300 -0.179 0.000 2.338 257 W HA 0.728 5.388 4.660 -0.001 0.000 0.307 257 W C 0.687 177.070 176.519 -0.228 0.000 1.167 257 W CA -0.559 56.729 57.345 -0.096 0.000 1.208 257 W CB 0.692 30.095 29.460 -0.096 0.000 1.228 257 W HN 0.117 nan 8.180 nan 0.000 0.499 258 H N 1.640 120.988 119.070 0.463 0.000 2.622 258 H HA 0.235 4.791 4.556 0.000 0.000 0.363 258 H C -0.435 175.174 175.328 0.469 0.000 1.151 258 H CA -1.369 54.916 56.048 0.394 0.000 1.184 258 H CB 2.057 31.952 29.762 0.222 0.000 1.643 258 H HN 0.215 nan 8.280 nan 0.000 0.531 259 K N 1.546 122.255 120.400 0.515 0.000 2.412 259 K HA 0.122 4.442 4.320 0.001 0.000 0.281 259 K C -0.798 175.847 176.600 0.073 0.000 1.027 259 K CA -0.256 56.144 56.287 0.188 0.000 0.989 259 K CB 0.291 32.873 32.500 0.137 0.000 0.935 259 K HN 0.246 nan 8.250 nan 0.000 0.475 260 V N 5.726 125.621 119.914 -0.032 0.000 2.470 260 V HA 0.076 4.196 4.120 0.001 0.000 0.276 260 V C -0.014 176.017 176.094 -0.105 0.000 1.040 260 V CA -0.216 62.068 62.300 -0.027 0.000 1.008 260 V CB 1.103 32.915 31.823 -0.018 0.000 0.990 260 V HN 0.752 nan 8.190 nan 0.000 0.477 261 Q N 4.157 123.913 119.800 -0.072 0.000 2.626 261 Q HA 0.240 4.581 4.340 0.001 0.000 0.239 261 Q C -0.153 175.804 176.000 -0.071 0.000 1.101 261 Q CA -0.248 55.497 55.803 -0.096 0.000 0.918 261 Q CB 0.968 29.661 28.738 -0.074 0.000 1.151 261 Q HN 0.992 nan 8.270 nan 0.000 0.531 262 D N -1.236 119.117 120.400 -0.077 0.000 2.479 262 D HA 0.045 4.686 4.640 0.001 0.000 0.218 262 D C 0.033 176.299 176.300 -0.057 0.000 1.177 262 D CA -0.323 53.644 54.000 -0.055 0.000 0.830 262 D CB 0.415 41.191 40.800 -0.041 0.000 1.014 262 D HN -0.018 nan 8.370 nan 0.000 0.503 263 V N 1.147 121.016 119.914 -0.074 0.000 2.427 263 V HA 0.159 4.280 4.120 0.001 0.000 0.268 263 V C 0.542 176.604 176.094 -0.053 0.000 1.046 263 V CA -0.608 61.651 62.300 -0.069 0.000 0.970 263 V CB 0.726 32.494 31.823 -0.092 0.000 1.001 263 V HN 0.059 nan 8.190 nan 0.000 0.476 264 K N 3.523 123.898 120.400 -0.041 0.000 2.098 264 K HA 0.539 4.859 4.320 0.001 0.000 0.257 264 K C 0.069 176.651 176.600 -0.031 0.000 0.999 264 K CA -0.152 56.116 56.287 -0.032 0.000 0.924 264 K CB 1.051 33.536 32.500 -0.025 0.000 1.028 264 K HN 0.730 nan 8.250 nan 0.000 0.466 273 D N -0.846 119.538 120.400 -0.026 0.000 2.339 273 D HA 0.054 4.694 4.640 0.001 0.000 0.217 273 D C 1.424 177.741 176.300 0.028 0.000 1.050 273 D CA 0.570 54.546 54.000 -0.041 0.000 0.856 273 D CB 0.306 41.097 40.800 -0.014 0.000 0.922 273 D HN 0.515 nan 8.370 nan 0.000 0.518 274 S N -0.669 115.063 115.700 0.053 0.000 2.528 274 S HA 0.010 4.481 4.470 0.001 0.000 0.219 274 S C 1.170 175.884 174.600 0.189 0.000 0.985 274 S CA -0.368 57.906 58.200 0.122 0.000 0.914 274 S CB 0.470 63.707 63.200 0.062 0.000 0.776 274 S HN 0.067 nan 8.310 nan 0.000 0.526 275 R N 0.251 120.798 120.500 0.079 0.000 2.308 275 R HA 0.360 4.701 4.340 0.001 0.000 0.305 275 R C -1.911 174.390 176.300 0.002 0.000 1.053 275 R CA -0.531 55.606 56.100 0.061 0.000 0.957 275 R CB 0.455 30.744 30.300 -0.018 0.000 1.022 275 R HN 0.335 nan 8.270 nan 0.000 0.461 276 W N 2.568 123.774 121.300 -0.156 0.000 2.785 276 W HA 0.369 5.029 4.660 -0.000 0.000 0.333 276 W C -0.524 175.776 176.519 -0.366 0.000 1.062 276 W CA -0.513 56.675 57.345 -0.261 0.000 1.233 276 W CB 1.812 31.158 29.460 -0.191 0.000 1.413 276 W HN 0.517 nan 8.180 nan 0.000 0.489 277 E N 2.126 122.145 120.200 -0.302 0.000 2.272 277 E HA 0.555 4.906 4.350 0.001 0.000 0.269 277 E C -1.765 174.620 176.600 -0.358 0.000 0.877 277 E CA -0.725 55.531 56.400 -0.239 0.000 0.755 277 E CB 1.542 31.184 29.700 -0.096 0.000 1.192 277 E HN 0.216 nan 8.360 nan 0.000 0.422 278 F N 1.872 121.925 119.950 0.171 0.000 2.482 278 F HA 0.410 4.937 4.527 0.000 0.000 0.331 278 F C 0.169 176.231 175.800 0.437 0.000 1.115 278 F CA -0.672 57.489 58.000 0.269 0.000 0.955 278 F CB 1.953 41.040 39.000 0.145 0.000 1.136 278 F HN 0.375 nan 8.300 nan 0.000 0.452 279 E N 1.981 122.588 120.200 0.678 0.000 2.288 279 E HA 0.272 4.623 4.350 0.001 0.000 0.268 279 E C -1.373 175.494 176.600 0.444 0.000 0.885 279 E CA -0.851 55.892 56.400 0.572 0.000 0.767 279 E CB 1.624 31.523 29.700 0.332 0.000 1.220 279 E HN 0.582 nan 8.360 nan 0.000 0.427 280 N N 2.062 120.806 118.700 0.073 0.000 2.473 280 N HA 0.051 4.791 4.740 0.001 0.000 0.291 280 N C 0.323 175.822 175.510 -0.019 0.000 1.083 280 N CA 0.129 52.986 53.050 -0.320 0.000 0.951 280 N CB 1.222 39.108 38.487 -1.002 0.000 1.164 280 N HN 0.591 nan 8.380 nan 0.000 0.480 281 E N 1.652 121.842 120.200 -0.016 0.000 2.130 281 E HA -0.163 4.187 4.350 0.001 0.000 0.196 281 E C 0.003 176.452 176.600 -0.252 0.000 0.998 281 E CA 1.060 57.456 56.400 -0.007 0.000 0.806 281 E CB 0.097 29.800 29.700 0.006 0.000 0.738 281 E HN 0.370 nan 8.360 nan 0.000 0.459 282 R N 1.890 122.237 120.500 -0.255 0.000 2.210 282 R HA 0.189 4.529 4.340 0.001 0.000 0.338 282 R C 0.029 176.197 176.300 -0.220 0.000 1.062 282 R CA -0.033 55.884 56.100 -0.305 0.000 0.902 282 R CB 0.360 30.550 30.300 -0.183 0.000 1.050 282 R HN 0.301 nan 8.270 nan 0.000 0.461 283 H N 0.051 119.104 119.070 -0.028 0.000 2.960 283 H HA 0.618 5.175 4.556 0.001 0.000 0.338 283 H C -0.768 174.557 175.328 -0.005 0.000 1.261 283 H CA -1.230 54.812 56.048 -0.010 0.000 1.136 283 H CB 1.084 30.849 29.762 0.005 0.000 1.875 283 H HN 0.515 nan 8.280 nan 0.000 0.550 284 A N 0.000 122.930 122.820 0.184 0.000 2.254 284 A HA 0.000 4.321 4.320 0.001 0.000 0.244 284 A CA 0.000 52.101 52.037 0.106 0.000 0.836 284 A CB 0.000 19.039 19.000 0.065 0.000 0.831 284 A HN 0.000 nan 8.150 nan 0.000 0.486