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 3pfy_1_A DATA FIRST_RESID 192 DATA SEQUENCE DPATVEQQEH WFEKALRDKK GFIIKQXKED GACLFRAVAD QVYGDQDXHE DATA SEQUENCE VVRKHCXDYL XKNADYFSNY VXXXXXXXXX XXXXXXXXGN HIEXQAXAEX DATA SEQUENCE YNRPVEVYQY STEPINTFHG IHQNEDEPIR VSYHRNIHYN SVVNP 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 192 D HA 0.000 nan 4.640 nan 0.000 0.175 192 D C 0.000 176.290 176.300 -0.016 0.000 2.045 192 D CA 0.000 53.988 54.000 -0.020 0.000 0.868 192 D CB 0.000 40.788 40.800 -0.019 0.000 0.688 193 P HA -0.079 nan 4.420 nan 0.000 0.216 193 P C 1.840 179.140 177.300 0.000 0.000 1.150 193 P CA 2.665 65.763 63.100 -0.004 0.000 0.843 193 P CB -0.151 31.547 31.700 -0.003 0.000 0.787 194 A N -1.164 121.654 122.820 -0.004 0.000 1.898 194 A HA -0.151 4.173 4.320 0.006 0.000 0.216 194 A C 2.229 179.812 177.584 -0.002 0.000 1.181 194 A CA 2.239 54.274 52.037 -0.003 0.000 0.620 194 A CB -1.737 17.258 19.000 -0.009 0.000 0.819 194 A HN 0.162 nan 8.150 nan 0.000 0.442 195 T N -0.210 114.337 114.554 -0.013 0.000 2.788 195 T HA -0.109 4.244 4.350 0.006 0.000 0.268 195 T C 1.881 176.568 174.700 -0.021 0.000 1.044 195 T CA 1.485 63.571 62.100 -0.023 0.000 1.139 195 T CB -0.433 68.410 68.868 -0.042 0.000 0.867 195 T HN 0.150 nan 8.240 nan 0.000 0.454 196 V N 1.715 121.619 119.914 -0.016 0.000 2.255 196 V HA -0.158 3.965 4.120 0.006 0.000 0.247 196 V C 2.718 178.842 176.094 0.051 0.000 1.051 196 V CA 1.634 63.932 62.300 -0.004 0.000 1.018 196 V CB -0.509 31.317 31.823 0.006 0.000 0.641 196 V HN 0.376 nan 8.190 nan 0.000 0.445 197 E N -0.060 120.174 120.200 0.057 0.000 2.110 197 E HA -0.231 4.122 4.350 0.006 0.000 0.193 197 E C 2.283 178.966 176.600 0.139 0.000 0.988 197 E CA 1.235 57.692 56.400 0.096 0.000 0.804 197 E CB -0.337 29.400 29.700 0.061 0.000 0.745 197 E HN 0.711 nan 8.360 nan 0.000 0.458 198 Q N 0.338 120.197 119.800 0.098 0.000 2.084 198 Q HA -0.192 4.151 4.340 0.006 0.000 0.202 198 Q C 2.283 178.421 176.000 0.230 0.000 0.978 198 Q CA 1.527 57.411 55.803 0.135 0.000 0.844 198 Q CB -0.177 28.599 28.738 0.062 0.000 0.898 198 Q HN 0.325 nan 8.270 nan 0.000 0.426 199 Q N 0.481 120.367 119.800 0.143 0.000 2.084 199 Q HA -0.214 4.129 4.340 0.006 0.000 0.202 199 Q C 1.738 177.985 176.000 0.412 0.000 0.978 199 Q CA 1.173 57.067 55.803 0.152 0.000 0.844 199 Q CB 0.206 28.859 28.738 -0.140 0.000 0.898 199 Q HN 0.297 nan 8.270 nan 0.000 0.426 200 E N -0.087 120.341 120.200 0.379 0.000 2.072 200 E HA -0.209 4.144 4.350 0.006 0.000 0.191 200 E C 1.965 178.824 176.600 0.432 0.000 0.985 200 E CA 1.076 57.782 56.400 0.510 0.000 0.801 200 E CB -0.501 29.422 29.700 0.371 0.000 0.750 200 E HN 0.537 nan 8.360 nan 0.000 0.452 201 H N -0.515 118.714 119.070 0.264 0.000 2.326 201 H HA -0.147 4.412 4.556 0.006 0.000 0.301 201 H C 2.009 177.456 175.328 0.199 0.000 1.081 201 H CA 1.721 57.876 56.048 0.180 0.000 1.334 201 H CB -0.385 29.459 29.762 0.138 0.000 1.385 201 H HN 0.260 nan 8.280 nan 0.000 0.504 202 W N 1.108 122.556 121.300 0.247 0.000 2.338 202 W HA -0.284 4.379 4.660 0.005 0.000 0.304 202 W C 2.245 178.876 176.519 0.187 0.000 1.212 202 W CA 2.110 59.567 57.345 0.185 0.000 1.264 202 W CB -0.933 28.637 29.460 0.183 0.000 1.142 202 W HN 0.149 nan 8.180 nan 0.000 0.512 203 F N 1.870 121.837 119.950 0.028 0.000 2.113 203 F HA -0.134 4.396 4.527 0.004 0.000 0.297 203 F C 2.374 177.966 175.800 -0.346 0.000 1.103 203 F CA 2.407 60.213 58.000 -0.324 0.000 1.248 203 F CB -1.244 37.963 39.000 0.344 0.000 0.999 203 F HN 0.129 nan 8.300 nan 0.000 0.475 204 E N 0.274 120.263 120.200 -0.352 0.000 2.085 204 E HA -0.290 4.064 4.350 0.006 0.000 0.194 204 E C 2.358 178.687 176.600 -0.452 0.000 0.994 204 E CA 1.649 57.766 56.400 -0.470 0.000 0.801 204 E CB -0.271 29.266 29.700 -0.271 0.000 0.743 204 E HN 0.459 nan 8.360 nan 0.000 0.453 205 K N -0.188 119.937 120.400 -0.460 0.000 2.057 205 K HA -0.094 4.229 4.320 0.006 0.000 0.206 205 K C 2.009 178.372 176.600 -0.394 0.000 1.050 205 K CA 1.092 57.142 56.287 -0.395 0.000 0.935 205 K CB -0.153 32.122 32.500 -0.375 0.000 0.715 205 K HN 0.167 nan 8.250 nan 0.000 0.439 206 A N 1.032 123.503 122.820 -0.581 0.000 1.898 206 A HA -0.126 4.197 4.320 0.006 0.000 0.216 206 A C 2.011 179.369 177.584 -0.376 0.000 1.181 206 A CA 1.147 52.864 52.037 -0.534 0.000 0.620 206 A CB -0.540 17.892 19.000 -0.946 0.000 0.819 206 A HN 0.357 nan 8.150 nan 0.000 0.442 207 L N -0.202 120.764 121.223 -0.428 0.000 2.056 207 L HA -0.063 4.280 4.340 0.006 0.000 0.207 207 L C 2.476 179.164 176.870 -0.303 0.000 1.078 207 L CA 2.133 56.766 54.840 -0.346 0.000 0.749 207 L CB -0.582 41.186 42.059 -0.485 0.000 0.901 207 L HN 0.481 nan 8.230 nan 0.000 0.433 208 R N -0.662 119.668 120.500 -0.284 0.000 2.073 208 R HA -0.167 4.176 4.340 0.006 0.000 0.234 208 R C 1.724 177.908 176.300 -0.192 0.000 1.134 208 R CA 1.972 57.947 56.100 -0.207 0.000 0.952 208 R CB -0.266 29.923 30.300 -0.185 0.000 0.850 208 R HN 0.373 nan 8.270 nan 0.000 0.433 209 D N 0.018 120.303 120.400 -0.191 0.000 2.162 209 D HA -0.069 4.575 4.640 0.006 0.000 0.203 209 D C 1.632 177.844 176.300 -0.146 0.000 0.967 209 D CA 1.171 55.084 54.000 -0.145 0.000 0.840 209 D CB 0.116 40.843 40.800 -0.122 0.000 0.972 209 D HN 0.292 nan 8.370 nan 0.000 0.482 210 K N -0.115 120.180 120.400 -0.176 0.000 2.211 210 K HA 0.080 4.404 4.320 0.006 0.000 0.201 210 K C 1.471 177.936 176.600 -0.225 0.000 1.052 210 K CA 0.607 56.802 56.287 -0.153 0.000 0.973 210 K CB 0.540 32.972 32.500 -0.114 0.000 0.766 210 K HN -0.111 nan 8.250 nan 0.000 0.466 211 K N -1.034 119.150 120.400 -0.361 0.000 2.412 211 K HA 0.152 4.475 4.320 0.006 0.000 0.202 211 K C 0.803 176.973 176.600 -0.717 0.000 1.102 211 K CA 0.693 56.585 56.287 -0.657 0.000 1.027 211 K CB 1.584 33.436 32.500 -1.080 0.000 0.931 211 K HN 0.287 nan 8.250 nan 0.000 0.557 212 G N 2.057 110.620 108.800 -0.395 0.000 2.143 212 G HA2 -0.243 3.720 3.960 0.006 0.000 0.248 212 G HA3 -0.243 3.720 3.960 0.006 0.000 0.248 212 G C -0.185 174.705 174.900 -0.017 0.000 0.991 212 G CA 0.015 45.000 45.100 -0.190 0.000 0.689 212 G HN 0.101 nan 8.290 nan 0.000 0.522 213 F N -0.079 119.778 119.950 -0.154 0.000 2.399 213 F HA 0.745 5.274 4.527 0.003 0.000 0.328 213 F C 0.879 176.550 175.800 -0.216 0.000 1.084 213 F CA -2.349 55.538 58.000 -0.189 0.000 1.053 213 F CB 1.092 39.937 39.000 -0.258 0.000 1.209 213 F HN -0.057 nan 8.300 nan 0.000 0.502 214 I N 3.283 123.861 120.570 0.013 0.000 2.404 214 I HA 0.325 4.499 4.170 0.006 0.000 0.293 214 I C -0.410 175.636 176.117 -0.119 0.000 0.992 214 I CA -0.570 60.683 61.300 -0.078 0.000 1.149 214 I CB 1.664 39.629 38.000 -0.058 0.000 1.315 214 I HN 0.326 nan 8.210 nan 0.000 0.446 215 I N 6.454 126.931 120.570 -0.155 0.000 2.322 215 I HA 0.155 4.329 4.170 0.006 0.000 0.292 215 I C 0.288 176.365 176.117 -0.066 0.000 1.060 215 I CA -0.200 61.027 61.300 -0.121 0.000 1.309 215 I CB 0.365 38.276 38.000 -0.148 0.000 1.415 215 I HN 0.464 nan 8.210 nan 0.000 0.492 216 K N 6.232 126.605 120.400 -0.043 0.000 2.248 216 K HA 0.207 4.531 4.320 0.006 0.000 0.281 216 K C -0.071 176.532 176.600 0.005 0.000 1.054 216 K CA -0.576 55.697 56.287 -0.024 0.000 0.903 216 K CB 0.995 33.478 32.500 -0.029 0.000 1.077 216 K HN 0.412 nan 8.250 nan 0.000 0.474 220 E N 3.494 123.707 120.200 0.022 0.000 1.964 220 E HA 0.054 4.408 4.350 0.006 0.000 0.264 220 E C -0.799 175.828 176.600 0.044 0.000 1.120 220 E CA -0.187 56.215 56.400 0.003 0.000 1.061 220 E CB 0.327 29.912 29.700 -0.191 0.000 1.190 220 E HN 0.423 nan 8.360 nan 0.000 0.459 221 D N -0.781 119.668 120.400 0.083 0.000 2.727 221 D HA 0.184 4.827 4.640 0.006 0.000 0.264 221 D C 1.111 177.471 176.300 0.099 0.000 1.101 221 D CA -0.936 53.101 54.000 0.063 0.000 1.122 221 D CB 0.061 40.874 40.800 0.023 0.000 1.390 221 D HN 0.056 nan 8.370 nan 0.000 0.606 222 G N -1.294 107.560 108.800 0.090 0.000 2.679 222 G HA2 0.184 4.147 3.960 0.006 0.000 0.212 222 G HA3 0.184 4.147 3.960 0.006 0.000 0.212 222 G C 0.944 175.924 174.900 0.134 0.000 1.137 222 G CA 0.551 45.720 45.100 0.115 0.000 0.787 222 G HN 0.633 nan 8.290 nan 0.000 0.534 223 A N -0.657 122.225 122.820 0.104 0.000 2.345 223 A HA 0.308 4.631 4.320 0.006 0.000 0.225 223 A C 2.095 179.721 177.584 0.069 0.000 1.243 223 A CA 0.469 52.599 52.037 0.156 0.000 0.875 223 A CB -0.620 18.419 19.000 0.064 0.000 0.929 223 A HN 0.312 nan 8.150 nan 0.000 0.502 224 C N -1.134 118.196 119.300 0.049 0.000 2.401 224 C HA -0.187 4.277 4.460 0.006 0.000 0.276 224 C C 2.479 177.418 174.990 -0.084 0.000 1.233 224 C CA 1.391 60.415 59.018 0.009 0.000 1.753 224 C CB -1.395 26.351 27.740 0.010 0.000 2.029 224 C HN 0.737 nan 8.230 nan 0.000 0.478 225 L N 0.423 121.515 121.223 -0.217 0.000 2.012 225 L HA -0.099 4.244 4.340 0.006 0.000 0.210 225 L C 2.091 178.635 176.870 -0.543 0.000 1.073 225 L CA 2.153 56.589 54.840 -0.674 0.000 0.748 225 L CB -0.962 40.423 42.059 -1.124 0.000 0.891 225 L HN 0.273 nan 8.230 nan 0.000 0.431 226 F N -0.181 119.712 119.950 -0.094 0.000 2.259 226 F HA -0.034 4.497 4.527 0.005 0.000 0.298 226 F C 2.548 178.369 175.800 0.035 0.000 1.088 226 F CA 1.013 59.004 58.000 -0.015 0.000 1.358 226 F CB -0.698 38.333 39.000 0.051 0.000 1.040 226 F HN 0.028 nan 8.300 nan 0.000 0.505 227 R N 0.234 120.819 120.500 0.141 0.000 2.073 227 R HA -0.114 4.230 4.340 0.006 0.000 0.234 227 R C 2.483 178.809 176.300 0.042 0.000 1.134 227 R CA 1.332 57.485 56.100 0.088 0.000 0.952 227 R CB -0.843 29.451 30.300 -0.010 0.000 0.850 227 R HN 0.282 nan 8.270 nan 0.000 0.433 228 A N 0.646 123.452 122.820 -0.022 0.000 1.873 228 A HA -0.102 4.221 4.320 0.006 0.000 0.215 228 A C 2.367 179.919 177.584 -0.052 0.000 1.186 228 A CA 1.344 53.358 52.037 -0.037 0.000 0.616 228 A CB -0.525 18.445 19.000 -0.050 0.000 0.823 228 A HN 0.116 nan 8.150 nan 0.000 0.442 229 V N -0.049 119.822 119.914 -0.072 0.000 2.343 229 V HA -0.240 3.883 4.120 0.006 0.000 0.247 229 V C 3.050 179.117 176.094 -0.046 0.000 1.051 229 V CA 1.859 64.115 62.300 -0.074 0.000 1.036 229 V CB -1.261 30.539 31.823 -0.037 0.000 0.654 229 V HN 0.612 nan 8.190 nan 0.000 0.451 230 A N 0.152 123.018 122.820 0.076 0.000 1.908 230 A HA -0.330 3.994 4.320 0.006 0.000 0.218 230 A C 2.044 179.686 177.584 0.097 0.000 1.181 230 A CA 2.334 54.472 52.037 0.168 0.000 0.627 230 A CB -0.735 18.389 19.000 0.206 0.000 0.818 230 A HN 0.619 nan 8.150 nan 0.000 0.445 231 D N -1.276 119.148 120.400 0.039 0.000 2.117 231 D HA -0.158 4.485 4.640 0.006 0.000 0.197 231 D C 2.121 178.389 176.300 -0.053 0.000 0.987 231 D CA 1.337 55.342 54.000 0.007 0.000 0.829 231 D CB -0.048 40.750 40.800 -0.004 0.000 0.961 231 D HN 0.354 nan 8.370 nan 0.000 0.460 232 Q N -0.254 119.487 119.800 -0.098 0.000 2.124 232 Q HA -0.072 4.271 4.340 0.006 0.000 0.202 232 Q C 2.292 178.151 176.000 -0.236 0.000 0.977 232 Q CA 0.815 56.524 55.803 -0.157 0.000 0.850 232 Q CB 0.000 28.640 28.738 -0.165 0.000 0.901 232 Q HN 0.336 nan 8.270 nan 0.000 0.429 233 V N -1.193 118.518 119.914 -0.337 0.000 2.575 233 V HA -0.111 4.012 4.120 0.006 0.000 0.242 233 V C 1.177 176.903 176.094 -0.612 0.000 1.045 233 V CA 1.127 63.060 62.300 -0.612 0.000 1.065 233 V CB -0.247 30.941 31.823 -1.058 0.000 0.717 233 V HN 0.213 nan 8.190 nan 0.000 0.467 234 Y N 0.249 120.473 120.300 -0.126 0.000 2.444 234 Y HA 0.490 5.044 4.550 0.007 0.000 0.249 234 Y C 1.919 177.788 175.900 -0.052 0.000 1.134 234 Y CA 0.294 58.352 58.100 -0.071 0.000 1.261 234 Y CB 0.310 38.742 38.460 -0.047 0.000 1.143 234 Y HN 0.293 nan 8.280 nan 0.000 0.523 235 G N 0.586 109.411 108.800 0.042 0.000 2.155 235 G HA2 -0.276 3.687 3.960 0.006 0.000 0.257 235 G HA3 -0.276 3.687 3.960 0.006 0.000 0.257 235 G C -0.385 174.542 174.900 0.046 0.000 0.983 235 G CA 0.557 45.670 45.100 0.023 0.000 0.676 235 G HN 0.345 nan 8.290 nan 0.000 0.528 236 D N -0.530 119.919 120.400 0.083 0.000 2.613 236 D HA 0.289 4.933 4.640 0.006 0.000 0.230 236 D C 1.460 177.810 176.300 0.084 0.000 1.365 236 D CA -0.043 53.997 54.000 0.067 0.000 0.976 236 D CB 0.450 41.282 40.800 0.053 0.000 1.415 236 D HN 0.330 nan 8.370 nan 0.000 0.589 237 Q N 1.429 121.275 119.800 0.077 0.000 2.439 237 Q HA -0.048 4.295 4.340 0.006 0.000 0.211 237 Q C -0.080 176.025 176.000 0.175 0.000 0.978 237 Q CA 0.501 56.370 55.803 0.110 0.000 0.897 237 Q CB 0.135 28.917 28.738 0.074 0.000 0.956 237 Q HN 0.274 nan 8.270 nan 0.000 0.483 241 E N 1.527 121.350 120.200 -0.627 0.000 2.152 241 E HA -0.029 4.324 4.350 0.006 0.000 0.192 241 E C 1.676 178.061 176.600 -0.358 0.000 0.983 241 E CA 1.301 57.432 56.400 -0.448 0.000 0.818 241 E CB 0.429 29.856 29.700 -0.456 0.000 0.758 241 E HN 0.302 nan 8.360 nan 0.000 0.467 242 V N 1.105 120.805 119.914 -0.358 0.000 2.343 242 V HA -0.222 3.901 4.120 0.006 0.000 0.247 242 V C 2.373 178.214 176.094 -0.421 0.000 1.051 242 V CA 1.225 63.260 62.300 -0.442 0.000 1.036 242 V CB -0.360 31.199 31.823 -0.441 0.000 0.654 242 V HN 0.116 nan 8.190 nan 0.000 0.451 243 V N 0.168 119.995 119.914 -0.145 0.000 2.287 243 V HA -0.302 3.821 4.120 0.006 0.000 0.248 243 V C 2.586 178.612 176.094 -0.113 0.000 1.053 243 V CA 2.562 64.911 62.300 0.081 0.000 1.027 243 V CB -0.792 31.199 31.823 0.281 0.000 0.646 243 V HN 0.522 nan 8.190 nan 0.000 0.447 244 R N 0.381 120.625 120.500 -0.427 0.000 2.073 244 R HA -0.220 4.123 4.340 0.006 0.000 0.234 244 R C 2.453 178.487 176.300 -0.444 0.000 1.134 244 R CA 2.126 57.682 56.100 -0.907 0.000 0.952 244 R CB -0.318 29.291 30.300 -1.151 0.000 0.850 244 R HN 0.509 nan 8.270 nan 0.000 0.433 245 K N -0.332 119.870 120.400 -0.328 0.000 2.032 245 K HA -0.220 4.103 4.320 0.006 0.000 0.209 245 K C 1.822 178.393 176.600 -0.048 0.000 1.048 245 K CA 2.081 58.249 56.287 -0.198 0.000 0.927 245 K CB -0.253 32.112 32.500 -0.226 0.000 0.712 245 K HN 0.499 nan 8.250 nan 0.000 0.441 246 H N -0.502 118.517 119.070 -0.086 0.000 2.389 246 H HA -0.089 4.470 4.556 0.005 0.000 0.299 246 H C 1.592 176.886 175.328 -0.057 0.000 1.081 246 H CA 0.280 56.298 56.048 -0.050 0.000 1.345 246 H CB -0.038 29.709 29.762 -0.024 0.000 1.393 246 H HN 0.277 nan 8.280 nan 0.000 0.520 250 Y N 2.519 122.785 120.300 -0.057 0.000 2.200 250 Y HA 0.122 4.676 4.550 0.006 0.000 0.290 250 Y C 1.128 177.009 175.900 -0.031 0.000 1.137 250 Y CA 1.240 59.308 58.100 -0.053 0.000 1.163 250 Y CB 0.035 38.438 38.460 -0.094 0.000 0.988 250 Y HN -0.110 nan 8.280 nan 0.000 0.518 254 N N 1.271 119.943 118.700 -0.047 0.000 2.380 254 N HA 0.194 4.937 4.740 0.006 0.000 0.255 254 N C 0.502 176.160 175.510 0.247 0.000 1.158 254 N CA 0.590 53.681 53.050 0.067 0.000 0.878 254 N CB 1.472 39.998 38.487 0.065 0.000 1.138 254 N HN 0.292 nan 8.380 nan 0.000 0.509 255 A N 0.482 123.392 122.820 0.150 0.000 1.972 255 A HA -0.148 4.175 4.320 0.006 0.000 0.219 255 A C 1.735 179.395 177.584 0.127 0.000 1.169 255 A CA 1.278 53.410 52.037 0.158 0.000 0.635 255 A CB -0.024 19.023 19.000 0.079 0.000 0.810 255 A HN 0.074 nan 8.150 nan 0.000 0.446 256 D N -1.633 118.816 120.400 0.082 0.000 2.104 256 D HA -0.169 4.474 4.640 0.006 0.000 0.194 256 D C 1.662 177.980 176.300 0.030 0.000 0.994 256 D CA 1.673 55.697 54.000 0.040 0.000 0.830 256 D CB -0.404 40.414 40.800 0.029 0.000 0.959 256 D HN 0.641 nan 8.370 nan 0.000 0.452 257 Y N -0.077 120.177 120.300 -0.078 0.000 2.153 257 Y HA -0.143 4.411 4.550 0.006 0.000 0.289 257 Y C 1.929 177.730 175.900 -0.165 0.000 1.127 257 Y CA 1.377 59.368 58.100 -0.181 0.000 1.131 257 Y CB -0.440 37.826 38.460 -0.323 0.000 0.995 257 Y HN -0.148 nan 8.280 nan 0.000 0.505 258 F N 0.305 120.366 119.950 0.184 0.000 2.502 258 F HA -0.102 4.428 4.527 0.005 0.000 0.298 258 F C 2.725 178.532 175.800 0.011 0.000 1.111 258 F CA 1.185 59.274 58.000 0.148 0.000 1.445 258 F CB -0.821 38.314 39.000 0.225 0.000 1.081 258 F HN 0.193 nan 8.300 nan 0.000 0.558 259 S N -0.459 115.292 115.700 0.086 0.000 2.507 259 S HA -0.180 4.294 4.470 0.006 0.000 0.235 259 S C 1.505 176.014 174.600 -0.152 0.000 0.988 259 S CA 1.175 59.373 58.200 -0.003 0.000 0.944 259 S CB -1.014 62.181 63.200 -0.008 0.000 0.762 259 S HN 0.482 nan 8.310 nan 0.000 0.526 260 N N -0.033 118.436 118.700 -0.385 0.000 2.364 260 N HA -0.021 4.722 4.740 0.006 0.000 0.183 260 N C 0.219 175.279 175.510 -0.749 0.000 1.022 260 N CA 1.257 53.876 53.050 -0.719 0.000 0.883 260 N CB -0.150 37.574 38.487 -1.271 0.000 0.965 260 N HN 0.530 nan 8.380 nan 0.000 0.438 261 Y N -0.654 119.638 120.300 -0.013 0.000 2.612 261 Y HA 0.289 4.842 4.550 0.006 0.000 0.250 261 Y C 0.334 176.290 175.900 0.092 0.000 1.175 261 Y CA -0.788 57.349 58.100 0.063 0.000 1.205 261 Y CB 0.050 38.583 38.460 0.121 0.000 1.201 261 Y HN -0.160 nan 8.280 nan 0.000 0.532 281 N N 1.954 120.673 118.700 0.032 0.000 2.699 281 N HA -0.204 4.539 4.740 0.006 0.000 0.256 281 N C 1.326 176.742 175.510 -0.157 0.000 0.993 281 N CA 1.131 54.127 53.050 -0.089 0.000 0.759 281 N CB -0.800 37.547 38.487 -0.233 0.000 0.906 281 N HN 0.894 nan 8.380 nan 0.000 0.541 282 H N -0.813 118.232 119.070 -0.042 0.000 2.423 282 H HA -0.024 4.535 4.556 0.005 0.000 0.297 282 H C 1.835 177.110 175.328 -0.088 0.000 1.075 282 H CA 0.614 56.666 56.048 0.008 0.000 1.342 282 H CB 0.051 29.951 29.762 0.230 0.000 1.395 282 H HN 0.265 nan 8.280 nan 0.000 0.530 283 I N 1.768 122.029 120.570 -0.515 0.000 2.202 283 I HA -0.107 4.066 4.170 0.006 0.000 0.242 283 I C 0.957 176.909 176.117 -0.276 0.000 1.091 283 I CA 0.525 61.661 61.300 -0.272 0.000 1.368 283 I CB -0.850 36.993 38.000 -0.261 0.000 1.058 283 I HN 0.199 nan 8.210 nan 0.000 0.410 293 N N 1.545 120.263 118.700 0.030 0.000 2.740 293 N HA -0.224 4.519 4.740 0.006 0.000 0.248 293 N C -0.762 174.768 175.510 0.034 0.000 1.062 293 N CA 1.072 54.138 53.050 0.026 0.000 0.704 293 N CB -0.457 38.045 38.487 0.026 0.000 0.968 293 N HN 0.520 nan 8.380 nan 0.000 0.547 294 R N -0.540 119.983 120.500 0.039 0.000 2.651 294 R HA 0.472 4.815 4.340 0.006 0.000 0.278 294 R C -2.598 173.714 176.300 0.019 0.000 1.010 294 R CA -1.754 54.359 56.100 0.022 0.000 0.896 294 R CB 1.813 32.117 30.300 0.005 0.000 1.211 294 R HN 0.007 nan 8.270 nan 0.000 0.456 295 P HA 0.062 nan 4.420 nan 0.000 0.272 295 P C -0.751 176.560 177.300 0.018 0.000 1.223 295 P CA -0.351 62.755 63.100 0.009 0.000 0.784 295 P CB 0.642 32.347 31.700 0.007 0.000 0.923 296 V N 2.495 122.437 119.914 0.047 0.000 2.357 296 V HA 0.230 4.354 4.120 0.006 0.000 0.284 296 V C 0.350 176.497 176.094 0.089 0.000 1.018 296 V CA -0.364 61.971 62.300 0.059 0.000 0.841 296 V CB 0.869 32.714 31.823 0.036 0.000 0.991 296 V HN 0.474 nan 8.190 nan 0.000 0.437 297 E N 3.277 123.521 120.200 0.074 0.000 2.197 297 E HA 0.539 4.892 4.350 0.006 0.000 0.281 297 E C -1.197 175.465 176.600 0.104 0.000 0.995 297 E CA -0.513 55.913 56.400 0.045 0.000 0.808 297 E CB 2.347 32.108 29.700 0.103 0.000 1.093 297 E HN 0.448 nan 8.360 nan 0.000 0.394 298 V N 4.443 124.364 119.914 0.011 0.000 2.357 298 V HA 0.245 4.369 4.120 0.006 0.000 0.284 298 V C -0.954 175.129 176.094 -0.018 0.000 1.018 298 V CA -0.725 61.642 62.300 0.111 0.000 0.841 298 V CB 0.285 32.191 31.823 0.137 0.000 0.991 298 V HN 0.590 nan 8.190 nan 0.000 0.437 299 Y N 3.115 123.480 120.300 0.108 0.000 2.323 299 Y HA 0.548 5.100 4.550 0.004 0.000 0.331 299 Y C 0.622 176.484 175.900 -0.062 0.000 1.092 299 Y CA -0.406 57.747 58.100 0.089 0.000 1.150 299 Y CB 1.560 40.156 38.460 0.227 0.000 1.200 299 Y HN 0.528 nan 8.280 nan 0.000 0.472 300 Q N 3.589 123.346 119.800 -0.071 0.000 2.891 300 Q HA 0.201 4.544 4.340 0.006 0.000 0.242 300 Q C -1.421 174.326 176.000 -0.421 0.000 0.959 300 Q CA -0.768 54.850 55.803 -0.308 0.000 0.707 300 Q CB 0.702 29.391 28.738 -0.080 0.000 1.283 300 Q HN 0.799 nan 8.270 nan 0.000 0.480 301 Y N -0.781 118.948 120.300 -0.952 0.000 3.225 301 Y HA -0.322 4.231 4.550 0.006 0.000 0.211 301 Y C -0.037 175.735 175.900 -0.214 0.000 1.223 301 Y CA 1.007 58.513 58.100 -0.990 0.000 1.284 301 Y CB -2.088 36.154 38.460 -0.363 0.000 1.367 301 Y HN 0.450 nan 8.280 nan 0.000 0.566 302 S N -2.705 112.965 115.700 -0.050 0.000 2.569 302 S HA 0.701 5.174 4.470 0.006 0.000 0.280 302 S C 0.641 175.539 174.600 0.496 0.000 1.111 302 S CA -0.247 58.120 58.200 0.278 0.000 0.887 302 S CB 2.140 65.427 63.200 0.146 0.000 1.095 302 S HN 0.345 nan 8.310 nan 0.000 0.476 303 T N -1.744 113.041 114.554 0.386 0.000 3.086 303 T HA 0.298 4.652 4.350 0.006 0.000 0.250 303 T C 0.027 174.977 174.700 0.416 0.000 1.074 303 T CA -0.004 62.313 62.100 0.363 0.000 0.988 303 T CB -0.183 68.773 68.868 0.148 0.000 0.988 303 T HN 0.563 nan 8.240 nan 0.000 0.530 304 E N 1.960 122.334 120.200 0.289 0.000 2.244 304 E HA 0.478 4.831 4.350 0.006 0.000 0.266 304 E C -2.988 173.486 176.600 -0.211 0.000 0.914 304 E CA -2.901 53.578 56.400 0.133 0.000 0.794 304 E CB 1.622 31.361 29.700 0.065 0.000 1.210 304 E HN 0.065 nan 8.360 nan 0.000 0.414 305 P HA 0.100 nan 4.420 nan 0.000 0.268 305 P C 0.824 177.942 177.300 -0.304 0.000 1.205 305 P CA -0.265 62.395 63.100 -0.734 0.000 0.771 305 P CB 0.620 31.984 31.700 -0.558 0.000 0.858 306 I N 0.622 121.056 120.570 -0.228 0.000 2.353 306 I HA -0.031 4.142 4.170 0.006 0.000 0.248 306 I C 0.826 176.869 176.117 -0.124 0.000 1.119 306 I CA 1.664 62.896 61.300 -0.113 0.000 1.417 306 I CB -1.131 36.837 38.000 -0.053 0.000 1.078 306 I HN 0.447 nan 8.210 nan 0.000 0.421 307 N N -0.310 118.295 118.700 -0.159 0.000 2.369 307 N HA 0.252 4.995 4.740 0.006 0.000 0.287 307 N C -1.382 173.976 175.510 -0.254 0.000 1.067 307 N CA -0.136 52.786 53.050 -0.212 0.000 0.888 307 N CB 1.713 40.082 38.487 -0.196 0.000 1.616 307 N HN -0.219 nan 8.380 nan 0.000 0.482 308 T N 3.147 117.481 114.554 -0.367 0.000 2.809 308 T HA 0.443 4.796 4.350 0.006 0.000 0.284 308 T C -0.616 173.663 174.700 -0.702 0.000 0.992 308 T CA -0.256 61.612 62.100 -0.388 0.000 0.957 308 T CB 0.036 68.719 68.868 -0.308 0.000 0.942 308 T HN 0.254 nan 8.240 nan 0.000 0.439 309 F N 3.382 123.129 119.950 -0.339 0.000 2.444 309 F HA 0.227 4.757 4.527 0.006 0.000 0.360 309 F C 1.866 177.457 175.800 -0.349 0.000 1.106 309 F CA -0.428 57.390 58.000 -0.303 0.000 1.170 309 F CB 0.613 39.530 39.000 -0.139 0.000 1.113 309 F HN 0.698 nan 8.300 nan 0.000 0.521 310 H N 2.814 121.855 119.070 -0.048 0.000 2.529 310 H HA 0.091 4.650 4.556 0.006 0.000 0.277 310 H C 1.821 177.019 175.328 -0.217 0.000 0.999 310 H CA 0.776 56.656 56.048 -0.281 0.000 1.256 310 H CB -0.144 29.141 29.762 -0.795 0.000 1.402 310 H HN 0.905 nan 8.280 nan 0.000 0.566 311 G N 1.580 110.407 108.800 0.045 0.000 2.565 311 G HA2 -0.332 3.632 3.960 0.006 0.000 0.295 311 G HA3 -0.332 3.632 3.960 0.006 0.000 0.295 311 G C 0.763 175.704 174.900 0.068 0.000 1.165 311 G CA 0.404 45.531 45.100 0.046 0.000 0.977 311 G HN 0.377 nan 8.290 nan 0.000 0.546 312 I N 0.688 121.295 120.570 0.061 0.000 3.914 312 I HA 0.315 4.489 4.170 0.006 0.000 0.333 312 I C 0.796 177.015 176.117 0.172 0.000 1.449 312 I CA 0.261 61.629 61.300 0.114 0.000 1.135 312 I CB -0.250 37.796 38.000 0.076 0.000 1.073 312 I HN 0.595 nan 8.210 nan 0.000 0.401 313 H N 0.477 119.592 119.070 0.076 0.000 2.839 313 H HA -0.145 4.413 4.556 0.004 0.000 0.298 313 H C 0.071 175.420 175.328 0.035 0.000 1.224 313 H CA 0.522 56.600 56.048 0.050 0.000 1.144 313 H CB -1.027 28.735 29.762 -0.000 0.000 1.372 313 H HN 0.390 nan 8.280 nan 0.000 0.408 314 Q N -0.202 119.647 119.800 0.083 0.000 2.458 314 Q HA 0.367 4.710 4.340 0.006 0.000 0.282 314 Q C 0.738 176.762 176.000 0.040 0.000 1.106 314 Q CA -0.907 54.932 55.803 0.061 0.000 0.814 314 Q CB 1.394 30.163 28.738 0.052 0.000 1.425 314 Q HN 0.395 nan 8.270 nan 0.000 0.437 315 N N 0.724 119.444 118.700 0.034 0.000 2.735 315 N HA -0.193 4.551 4.740 0.006 0.000 0.248 315 N C 0.114 175.640 175.510 0.026 0.000 1.083 315 N CA 1.074 54.138 53.050 0.024 0.000 0.703 315 N CB -0.566 37.929 38.487 0.015 0.000 1.005 315 N HN 0.621 nan 8.380 nan 0.000 0.550 316 E N 0.089 120.312 120.200 0.038 0.000 2.265 316 E HA -0.165 4.188 4.350 0.006 0.000 0.196 316 E C 1.189 177.816 176.600 0.044 0.000 0.996 316 E CA 1.296 57.724 56.400 0.046 0.000 0.832 316 E CB -0.040 29.697 29.700 0.062 0.000 0.756 316 E HN 0.563 nan 8.360 nan 0.000 0.491 317 D N 0.568 120.990 120.400 0.037 0.000 2.349 317 D HA -0.106 4.537 4.640 0.006 0.000 0.224 317 D C 0.573 176.886 176.300 0.022 0.000 1.029 317 D CA 0.425 54.447 54.000 0.036 0.000 0.879 317 D CB -0.015 40.804 40.800 0.032 0.000 0.906 317 D HN 0.097 nan 8.370 nan 0.000 0.528 318 E N 1.268 121.473 120.200 0.008 0.000 3.786 318 E HA 0.190 4.543 4.350 0.006 0.000 0.215 318 E C -2.564 174.021 176.600 -0.026 0.000 1.188 318 E CA -1.932 54.458 56.400 -0.017 0.000 1.248 318 E CB 1.123 30.808 29.700 -0.024 0.000 1.260 318 E HN 0.088 nan 8.360 nan 0.000 0.426 319 P HA 0.100 nan 4.420 nan 0.000 0.274 319 P C 0.130 177.398 177.300 -0.052 0.000 1.237 319 P CA -0.116 62.975 63.100 -0.015 0.000 0.793 319 P CB 1.255 32.968 31.700 0.020 0.000 0.977 320 I N 2.715 123.255 120.570 -0.049 0.000 2.452 320 I HA 0.123 4.296 4.170 0.006 0.000 0.287 320 I C 1.205 177.305 176.117 -0.029 0.000 1.079 320 I CA 0.171 61.426 61.300 -0.075 0.000 1.387 320 I CB 0.081 38.032 38.000 -0.082 0.000 1.404 320 I HN 0.107 nan 8.210 nan 0.000 0.522 321 R N 6.269 126.738 120.500 -0.051 0.000 2.393 321 R HA 0.638 4.981 4.340 0.006 0.000 0.315 321 R C -1.013 175.305 176.300 0.031 0.000 0.952 321 R CA -0.717 55.402 56.100 0.032 0.000 0.842 321 R CB 2.122 32.361 30.300 -0.102 0.000 1.163 321 R HN 0.517 nan 8.270 nan 0.000 0.450 322 V N -0.813 119.195 119.914 0.157 0.000 2.914 322 V HA 0.749 4.872 4.120 0.006 0.000 0.314 322 V C -0.234 176.048 176.094 0.313 0.000 1.084 322 V CA -0.887 61.517 62.300 0.174 0.000 0.963 322 V CB 2.136 34.034 31.823 0.125 0.000 1.025 322 V HN 0.808 nan 8.190 nan 0.000 0.432 323 S N 2.482 118.370 115.700 0.313 0.000 2.503 323 S HA 0.745 5.218 4.470 0.006 0.000 0.301 323 S C -1.169 173.593 174.600 0.270 0.000 1.087 323 S CA -0.559 57.827 58.200 0.311 0.000 1.042 323 S CB 1.605 65.032 63.200 0.378 0.000 1.043 323 S HN 1.251 nan 8.310 nan 0.000 0.489 324 Y N 2.975 123.163 120.300 -0.187 0.000 2.328 324 Y HA 0.482 5.036 4.550 0.005 0.000 0.336 324 Y C -0.280 175.317 175.900 -0.505 0.000 0.960 324 Y CA -1.089 56.774 58.100 -0.395 0.000 1.134 324 Y CB 0.745 38.998 38.460 -0.345 0.000 1.166 324 Y HN 0.854 nan 8.280 nan 0.000 0.464 325 H N 3.702 122.532 119.070 -0.401 0.000 2.754 325 H HA 0.426 4.985 4.556 0.006 0.000 0.352 325 H C -0.312 174.889 175.328 -0.213 0.000 1.213 325 H CA -1.264 54.638 56.048 -0.243 0.000 1.244 325 H CB 1.696 31.489 29.762 0.051 0.000 1.843 325 H HN 0.541 nan 8.280 nan 0.000 0.587 326 R N 0.522 121.137 120.500 0.191 0.000 2.740 326 R HA -0.161 4.182 4.340 0.006 0.000 0.263 326 R C -0.206 176.117 176.300 0.037 0.000 0.997 326 R CA 0.840 56.979 56.100 0.065 0.000 1.108 326 R CB -0.078 30.285 30.300 0.104 0.000 0.969 326 R HN 0.856 nan 8.270 nan 0.000 0.431 327 N N 1.049 119.748 118.700 -0.002 0.000 2.735 327 N HA -0.218 4.525 4.740 0.006 0.000 0.248 327 N C -0.440 175.102 175.510 0.053 0.000 1.083 327 N CA 0.531 53.596 53.050 0.024 0.000 0.703 327 N CB -1.256 37.252 38.487 0.035 0.000 1.005 327 N HN 0.501 nan 8.380 nan 0.000 0.550 328 I N -2.269 118.294 120.570 -0.012 0.000 6.379 328 I HA -0.277 3.896 4.170 0.006 0.000 0.126 328 I C 0.205 176.413 176.117 0.151 0.000 1.821 328 I CA 1.454 62.805 61.300 0.086 0.000 2.063 328 I CB -2.614 35.484 38.000 0.164 0.000 3.472 328 I HN 0.623 nan 8.210 nan 0.000 0.177 329 H N 0.198 119.250 119.070 -0.030 0.000 2.495 329 H HA 0.703 5.262 4.556 0.006 0.000 0.348 329 H C -0.744 174.600 175.328 0.026 0.000 1.113 329 H CA -0.705 55.366 56.048 0.037 0.000 1.195 329 H CB 1.102 30.876 29.762 0.021 0.000 1.521 329 H HN 0.296 nan 8.280 nan 0.000 0.509 330 Y N 3.113 123.056 120.300 -0.595 0.000 2.377 330 Y HA 0.360 4.913 4.550 0.005 0.000 0.339 330 Y C 0.152 175.768 175.900 -0.473 0.000 1.011 330 Y CA -0.714 57.208 58.100 -0.296 0.000 1.093 330 Y CB 1.384 39.729 38.460 -0.192 0.000 1.201 330 Y HN 0.642 nan 8.280 nan 0.000 0.455 331 N N 0.129 118.889 118.700 0.100 0.000 2.457 331 N HA 0.332 5.076 4.740 0.006 0.000 0.290 331 N C -1.216 174.356 175.510 0.102 0.000 1.232 331 N CA -0.743 52.365 53.050 0.096 0.000 0.852 331 N CB 2.034 40.603 38.487 0.137 0.000 1.313 331 N HN 0.465 nan 8.380 nan 0.000 0.522 332 S N 0.031 115.756 115.700 0.040 0.000 2.480 332 S HA 0.444 4.918 4.470 0.006 0.000 0.286 332 S C -0.709 173.860 174.600 -0.052 0.000 1.180 332 S CA -0.593 57.601 58.200 -0.010 0.000 1.075 332 S CB 0.297 63.479 63.200 -0.030 0.000 0.996 332 S HN 0.219 nan 8.310 nan 0.000 0.487 333 V N 6.444 126.292 119.914 -0.109 0.000 2.333 333 V HA 0.404 4.527 4.120 0.006 0.000 0.274 333 V C -0.268 175.636 176.094 -0.317 0.000 1.028 333 V CA -0.541 61.625 62.300 -0.224 0.000 0.851 333 V CB 1.155 32.775 31.823 -0.338 0.000 1.000 333 V HN 0.748 nan 8.190 nan 0.000 0.456 334 V N 4.791 124.557 119.914 -0.248 0.000 2.483 334 V HA 0.379 4.503 4.120 0.006 0.000 0.295 334 V C 0.245 176.202 176.094 -0.228 0.000 1.035 334 V CA -0.678 61.489 62.300 -0.222 0.000 0.896 334 V CB 1.845 33.596 31.823 -0.119 0.000 0.986 334 V HN 0.903 nan 8.190 nan 0.000 0.447 335 N N 5.218 123.773 118.700 -0.242 0.000 2.609 335 N HA 0.421 5.164 4.740 0.006 0.000 0.234 335 N C -2.114 173.389 175.510 -0.012 0.000 1.001 335 N CA -1.120 51.884 53.050 -0.076 0.000 0.926 335 N CB 1.347 39.745 38.487 -0.149 0.000 1.130 335 N HN 0.579 nan 8.380 nan 0.000 0.510 336 P HA 0.000 nan 4.420 nan 0.000 0.216 336 P CA 0.000 63.102 63.100 0.003 0.000 0.800 336 P CB 0.000 31.701 31.700 0.001 0.000 0.726