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 3gr1_1_E DATA FIRST_RESID 171 DATA SEQUENCE AELDSLLGQE KERFQVLPGR DKMLYVAAQN ERDTLWARQV LARGDYDKNA DATA SEQUENCE RVINENEENK RISIWLDTYY PQLAYYRIHF DEPRKPVFWL SRQRNTMSKK DATA SEQUENCE ELEVLSQKLR ALMPYADSVN ITLMDDVTAA GQAEAGLKQQ ALPYSRRNHK DATA SEQUENCE GGVTFVIQGA LDDVEILRAR QFVDSYYRTW GGRYVQFAIE LK 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 171 A HA 0.000 nan 4.320 nan 0.000 0.244 171 A C 0.000 177.585 177.584 0.002 0.000 1.274 171 A CA 0.000 52.038 52.037 0.002 0.000 0.836 171 A CB 0.000 19.002 19.000 0.003 0.000 0.831 172 E N 0.481 120.683 120.200 0.003 0.000 2.076 172 E HA 0.052 4.402 4.350 0.001 0.000 0.190 172 E C 1.701 178.302 176.600 0.002 0.000 0.979 172 E CA 1.459 57.861 56.400 0.003 0.000 0.807 172 E CB -0.205 29.498 29.700 0.006 0.000 0.761 172 E HN 0.591 nan 8.360 nan 0.000 0.454 173 L N 0.942 122.166 121.223 0.003 0.000 2.017 173 L HA -0.171 4.169 4.340 0.001 0.000 0.208 173 L C 1.875 178.744 176.870 -0.003 0.000 1.073 173 L CA 1.487 56.328 54.840 0.001 0.000 0.745 173 L CB -0.813 41.248 42.059 0.004 0.000 0.894 173 L HN 0.035 nan 8.230 nan 0.000 0.432 174 D N -0.332 120.066 120.400 -0.002 0.000 2.191 174 D HA -0.282 4.358 4.640 0.001 0.000 0.190 174 D C 2.400 178.696 176.300 -0.007 0.000 1.007 174 D CA 1.862 55.860 54.000 -0.005 0.000 0.865 174 D CB -0.292 40.505 40.800 -0.004 0.000 0.929 174 D HN 0.352 nan 8.370 nan 0.000 0.447 175 S N -0.195 115.501 115.700 -0.006 0.000 2.363 175 S HA -0.171 4.299 4.470 0.001 0.000 0.218 175 S C 2.040 176.633 174.600 -0.012 0.000 1.035 175 S CA 1.940 60.135 58.200 -0.008 0.000 1.043 175 S CB -0.300 62.896 63.200 -0.006 0.000 0.986 175 S HN 0.209 nan 8.310 nan 0.000 0.423 176 L N 0.212 121.428 121.223 -0.012 0.000 2.265 176 L HA 0.225 4.565 4.340 0.001 0.000 0.215 176 L C 1.631 178.488 176.870 -0.022 0.000 1.117 176 L CA 1.101 55.931 54.840 -0.017 0.000 0.782 176 L CB -1.047 41.003 42.059 -0.015 0.000 0.914 176 L HN 0.252 nan 8.230 nan 0.000 0.441 177 L N 0.697 121.909 121.223 -0.018 0.000 2.628 177 L HA 0.356 4.697 4.340 0.001 0.000 0.229 177 L C 2.142 179.000 176.870 -0.020 0.000 1.137 177 L CA 0.619 55.447 54.840 -0.020 0.000 0.909 177 L CB -0.723 41.327 42.059 -0.014 0.000 1.137 177 L HN 0.335 nan 8.230 nan 0.000 0.470 178 G N -1.490 107.298 108.800 -0.020 0.000 2.650 178 G HA2 -0.105 3.856 3.960 0.001 0.000 0.214 178 G HA3 -0.105 3.856 3.960 0.001 0.000 0.214 178 G C 0.696 175.581 174.900 -0.025 0.000 1.136 178 G CA 0.095 45.183 45.100 -0.020 0.000 0.789 178 G HN 0.393 nan 8.290 nan 0.000 0.536 179 Q N -0.679 119.102 119.800 -0.031 0.000 2.416 179 Q HA -0.247 4.093 4.340 0.001 0.000 0.235 179 Q C 1.359 177.334 176.000 -0.041 0.000 0.773 179 Q CA 1.616 57.395 55.803 -0.040 0.000 1.286 179 Q CB -2.067 26.646 28.738 -0.041 0.000 1.556 179 Q HN 0.946 nan 8.270 nan 0.000 0.650 180 E N 0.455 120.635 120.200 -0.034 0.000 2.265 180 E HA -0.096 4.254 4.350 0.001 0.000 0.196 180 E C 0.256 176.835 176.600 -0.035 0.000 0.996 180 E CA 0.644 57.026 56.400 -0.030 0.000 0.832 180 E CB 0.065 29.752 29.700 -0.022 0.000 0.756 180 E HN 0.137 nan 8.360 nan 0.000 0.491 181 K N 1.386 121.760 120.400 -0.044 0.000 2.606 181 K HA -0.132 4.188 4.320 0.001 0.000 0.279 181 K C 0.723 177.287 176.600 -0.060 0.000 0.961 181 K CA 0.738 56.995 56.287 -0.052 0.000 1.002 181 K CB 0.257 32.717 32.500 -0.067 0.000 0.871 181 K HN 0.358 nan 8.250 nan 0.000 0.508 182 E N 1.574 121.743 120.200 -0.052 0.000 2.152 182 E HA -0.112 4.239 4.350 0.001 0.000 0.192 182 E C 0.721 177.261 176.600 -0.099 0.000 0.983 182 E CA 0.521 56.896 56.400 -0.042 0.000 0.818 182 E CB 0.153 29.853 29.700 -0.001 0.000 0.758 182 E HN 0.511 nan 8.360 nan 0.000 0.467 183 R N -2.244 118.146 120.500 -0.182 0.000 1.337 183 R HA -0.174 4.166 4.340 0.001 0.000 0.059 183 R C -0.668 175.273 176.300 -0.598 0.000 0.946 183 R CA 1.435 57.282 56.100 -0.422 0.000 1.968 183 R CB -1.157 28.841 30.300 -0.503 0.000 0.304 183 R HN 0.120 nan 8.270 nan 0.000 0.721 184 F N 1.862 121.819 119.950 0.011 0.000 2.477 184 F HA 0.423 4.950 4.527 0.000 0.000 0.335 184 F C 0.076 175.876 175.800 -0.001 0.000 1.130 184 F CA -0.636 57.372 58.000 0.014 0.000 0.948 184 F CB 1.901 40.928 39.000 0.046 0.000 1.154 184 F HN -0.040 nan 8.300 nan 0.000 0.439 185 Q N 2.960 122.863 119.800 0.171 0.000 2.325 185 Q HA 0.411 4.751 4.340 0.001 0.000 0.262 185 Q C -0.777 175.273 176.000 0.083 0.000 0.968 185 Q CA -0.867 54.993 55.803 0.094 0.000 0.877 185 Q CB 2.908 31.678 28.738 0.052 0.000 1.253 185 Q HN 0.584 nan 8.270 nan 0.000 0.448 186 V N 5.345 125.294 119.914 0.057 0.000 2.348 186 V HA 0.476 4.596 4.120 0.001 0.000 0.270 186 V C -1.089 175.032 176.094 0.046 0.000 1.037 186 V CA -0.317 62.002 62.300 0.030 0.000 0.872 186 V CB 0.137 31.949 31.823 -0.019 0.000 1.002 186 V HN 0.623 nan 8.190 nan 0.000 0.464 187 L N 9.099 130.369 121.223 0.078 0.000 2.342 187 L HA 0.574 4.914 4.340 0.001 0.000 0.276 187 L C -2.355 174.619 176.870 0.172 0.000 0.997 187 L CA -1.858 53.046 54.840 0.107 0.000 0.838 187 L CB 2.263 44.386 42.059 0.107 0.000 1.224 187 L HN 0.443 nan 8.230 nan 0.000 0.416 188 P HA 0.159 nan 4.420 nan 0.000 0.271 188 P C -0.181 177.232 177.300 0.188 0.000 1.216 188 P CA 0.059 63.250 63.100 0.151 0.000 0.776 188 P CB 1.569 33.320 31.700 0.085 0.000 0.881 189 G N 2.012 110.966 108.800 0.256 0.000 2.537 189 G HA2 0.294 4.254 3.960 0.001 0.000 0.323 189 G HA3 0.294 4.254 3.960 0.001 0.000 0.323 189 G C 0.705 175.673 174.900 0.113 0.000 1.207 189 G CA -0.810 44.406 45.100 0.194 0.000 0.976 189 G HN 0.303 nan 8.290 nan 0.000 0.487 190 R N -0.542 119.980 120.500 0.037 0.000 2.293 190 R HA -0.047 4.293 4.340 0.001 0.000 0.219 190 R C 0.862 177.180 176.300 0.030 0.000 1.091 190 R CA 1.336 57.443 56.100 0.012 0.000 1.004 190 R CB 0.208 30.486 30.300 -0.035 0.000 0.865 190 R HN 0.635 nan 8.270 nan 0.000 0.469 191 D N -0.662 119.781 120.400 0.072 0.000 2.388 191 D HA 0.010 4.650 4.640 0.001 0.000 0.221 191 D C 0.258 176.603 176.300 0.075 0.000 1.133 191 D CA -0.186 53.856 54.000 0.070 0.000 0.831 191 D CB 0.344 41.202 40.800 0.095 0.000 0.962 191 D HN -0.174 nan 8.370 nan 0.000 0.502 192 K N -1.140 119.307 120.400 0.078 0.000 3.584 192 K HA -0.155 4.166 4.320 0.001 0.000 0.300 192 K C 0.149 176.782 176.600 0.056 0.000 1.285 192 K CA 0.720 57.042 56.287 0.059 0.000 1.008 192 K CB -1.493 31.026 32.500 0.031 0.000 1.271 192 K HN 0.355 nan 8.250 nan 0.000 0.447 193 M N 1.146 120.796 119.600 0.083 0.000 2.233 193 M HA 0.230 4.711 4.480 0.001 0.000 0.350 193 M C 0.707 176.971 176.300 -0.059 0.000 1.176 193 M CA -0.121 55.150 55.300 -0.049 0.000 1.150 193 M CB 0.378 32.861 32.600 -0.195 0.000 1.530 193 M HN 0.026 nan 8.290 nan 0.000 0.459 194 L N 3.781 124.911 121.223 -0.155 0.000 2.319 194 L HA 0.197 4.537 4.340 0.001 0.000 0.280 194 L C -0.970 175.737 176.870 -0.271 0.000 1.099 194 L CA -0.235 54.545 54.840 -0.098 0.000 0.828 194 L CB 0.058 42.070 42.059 -0.077 0.000 1.150 194 L HN 0.490 nan 8.230 nan 0.000 0.442 195 Y N 2.632 122.927 120.300 -0.010 0.000 2.331 195 Y HA 0.350 4.900 4.550 0.001 0.000 0.338 195 Y C 0.198 176.047 175.900 -0.086 0.000 0.976 195 Y CA -0.669 57.397 58.100 -0.057 0.000 1.137 195 Y CB 1.887 40.301 38.460 -0.076 0.000 1.172 195 Y HN 0.305 nan 8.280 nan 0.000 0.478 196 V N 3.813 123.720 119.914 -0.013 0.000 2.383 196 V HA 0.808 4.928 4.120 0.001 0.000 0.275 196 V C -0.232 175.883 176.094 0.035 0.000 1.036 196 V CA -0.570 61.729 62.300 -0.001 0.000 0.889 196 V CB 0.453 32.228 31.823 -0.080 0.000 0.985 196 V HN 0.835 nan 8.190 nan 0.000 0.459 197 A N 6.418 129.275 122.820 0.062 0.000 2.269 197 A HA 0.860 5.180 4.320 0.001 0.000 0.302 197 A C 0.461 178.131 177.584 0.143 0.000 1.266 197 A CA 0.131 52.184 52.037 0.026 0.000 0.894 197 A CB 0.379 19.362 19.000 -0.029 0.000 1.147 197 A HN 1.875 nan 8.150 nan 0.000 0.537 198 A N 2.024 124.922 122.820 0.129 0.000 2.269 198 A HA 0.590 4.910 4.320 0.001 0.000 0.319 198 A C 0.594 178.161 177.584 -0.028 0.000 1.110 198 A CA -0.505 51.617 52.037 0.141 0.000 0.847 198 A CB 0.699 19.868 19.000 0.281 0.000 1.161 198 A HN 0.847 nan 8.150 nan 0.000 0.497 199 Q N -0.463 119.273 119.800 -0.107 0.000 2.396 199 Q HA 0.098 4.438 4.340 0.001 0.000 0.209 199 Q C -0.524 175.432 176.000 -0.073 0.000 0.906 199 Q CA 0.805 56.545 55.803 -0.104 0.000 0.927 199 Q CB 0.169 28.818 28.738 -0.148 0.000 1.069 199 Q HN 0.888 nan 8.270 nan 0.000 0.523 200 N N -2.318 116.354 118.700 -0.046 0.000 3.116 200 N HA 0.061 4.802 4.740 0.001 0.000 0.244 200 N C -0.174 175.343 175.510 0.012 0.000 1.485 200 N CA -0.583 52.452 53.050 -0.025 0.000 0.884 200 N CB 0.485 38.951 38.487 -0.035 0.000 1.415 200 N HN -0.346 nan 8.380 nan 0.000 0.524 201 E N 0.296 120.504 120.200 0.014 0.000 2.058 201 E HA -0.239 4.112 4.350 0.001 0.000 0.194 201 E C 1.447 178.085 176.600 0.063 0.000 0.997 201 E CA 1.246 57.666 56.400 0.033 0.000 0.801 201 E CB -0.235 29.479 29.700 0.024 0.000 0.746 201 E HN 0.662 nan 8.360 nan 0.000 0.450 202 R N 0.900 121.434 120.500 0.056 0.000 2.080 202 R HA -0.179 4.161 4.340 0.001 0.000 0.236 202 R C 1.677 178.077 176.300 0.167 0.000 1.137 202 R CA 2.039 58.189 56.100 0.083 0.000 0.943 202 R CB -0.090 30.233 30.300 0.038 0.000 0.846 202 R HN 0.023 nan 8.270 nan 0.000 0.431 203 D N -0.401 120.096 120.400 0.162 0.000 2.097 203 D HA -0.115 4.525 4.640 0.001 0.000 0.195 203 D C 1.834 178.401 176.300 0.445 0.000 0.989 203 D CA 1.917 56.121 54.000 0.339 0.000 0.827 203 D CB -0.548 40.310 40.800 0.097 0.000 0.966 203 D HN 0.263 nan 8.370 nan 0.000 0.456 204 T N 1.061 115.767 114.554 0.254 0.000 2.597 204 T HA -0.202 4.148 4.350 0.001 0.000 0.267 204 T C 1.843 176.628 174.700 0.141 0.000 1.053 204 T CA 0.849 63.057 62.100 0.180 0.000 1.165 204 T CB -0.503 68.415 68.868 0.084 0.000 0.863 204 T HN 0.017 nan 8.240 nan 0.000 0.427 205 L N -0.511 120.794 121.223 0.137 0.000 2.127 205 L HA -0.005 4.335 4.340 0.001 0.000 0.211 205 L C 2.019 178.967 176.870 0.131 0.000 1.089 205 L CA 1.423 56.326 54.840 0.104 0.000 0.757 205 L CB -0.823 41.300 42.059 0.106 0.000 0.899 205 L HN 0.465 nan 8.230 nan 0.000 0.434 206 W N -0.369 120.957 121.300 0.043 0.000 2.407 206 W HA -0.119 4.541 4.660 0.000 0.000 0.305 206 W C 2.422 178.902 176.519 -0.066 0.000 1.196 206 W CA 2.069 59.429 57.345 0.025 0.000 1.311 206 W CB -0.368 29.150 29.460 0.096 0.000 1.135 206 W HN 0.161 nan 8.180 nan 0.000 0.514 207 A N 0.549 123.298 122.820 -0.118 0.000 1.883 207 A HA -0.222 4.098 4.320 0.001 0.000 0.217 207 A C 1.959 179.301 177.584 -0.403 0.000 1.186 207 A CA 2.088 53.819 52.037 -0.511 0.000 0.624 207 A CB -0.912 17.772 19.000 -0.527 0.000 0.822 207 A HN 0.287 nan 8.150 nan 0.000 0.444 208 R N -0.566 119.804 120.500 -0.216 0.000 2.139 208 R HA -0.212 4.128 4.340 0.001 0.000 0.243 208 R C 2.391 178.572 176.300 -0.198 0.000 1.145 208 R CA 1.959 57.961 56.100 -0.163 0.000 0.976 208 R CB -0.337 29.914 30.300 -0.082 0.000 0.866 208 R HN 0.781 nan 8.270 nan 0.000 0.449 209 Q N -0.507 119.133 119.800 -0.267 0.000 2.049 209 Q HA -0.087 4.253 4.340 0.001 0.000 0.198 209 Q C 1.739 177.526 176.000 -0.356 0.000 0.971 209 Q CA 1.837 57.471 55.803 -0.281 0.000 0.833 209 Q CB -0.008 28.562 28.738 -0.279 0.000 0.896 209 Q HN 0.173 nan 8.270 nan 0.000 0.434 210 V N 1.362 120.926 119.914 -0.584 0.000 2.233 210 V HA -0.320 3.800 4.120 0.001 0.000 0.247 210 V C 2.469 178.405 176.094 -0.263 0.000 1.050 210 V CA 2.051 64.045 62.300 -0.509 0.000 1.010 210 V CB -0.981 30.398 31.823 -0.740 0.000 0.637 210 V HN 0.442 nan 8.190 nan 0.000 0.444 211 L N 0.231 121.300 121.223 -0.256 0.000 2.021 211 L HA -0.293 4.047 4.340 0.001 0.000 0.215 211 L C 2.814 179.680 176.870 -0.007 0.000 1.074 211 L CA 2.096 56.887 54.840 -0.081 0.000 0.760 211 L CB -1.122 40.870 42.059 -0.113 0.000 0.889 211 L HN 0.440 nan 8.230 nan 0.000 0.433 212 A N 0.237 123.007 122.820 -0.083 0.000 1.877 212 A HA -0.203 4.117 4.320 0.001 0.000 0.216 212 A C 2.346 179.895 177.584 -0.059 0.000 1.186 212 A CA 1.579 53.576 52.037 -0.067 0.000 0.620 212 A CB -0.499 18.454 19.000 -0.079 0.000 0.822 212 A HN 0.386 nan 8.150 nan 0.000 0.443 213 R N -0.983 119.476 120.500 -0.069 0.000 2.189 213 R HA -0.052 4.288 4.340 0.001 0.000 0.223 213 R C 1.733 178.010 176.300 -0.038 0.000 1.092 213 R CA 0.906 56.971 56.100 -0.057 0.000 0.989 213 R CB -0.277 29.982 30.300 -0.069 0.000 0.876 213 R HN 0.490 nan 8.270 nan 0.000 0.457 214 G N 0.214 109.025 108.800 0.018 0.000 3.337 214 G HA2 -0.061 3.900 3.960 0.001 0.000 0.246 214 G HA3 -0.061 3.900 3.960 0.001 0.000 0.246 214 G C -0.194 174.454 174.900 -0.419 0.000 1.131 214 G CA -0.347 44.722 45.100 -0.050 0.000 0.773 214 G HN 0.184 nan 8.290 nan 0.000 0.544 215 D N -0.718 119.544 120.400 -0.229 0.000 2.697 215 D HA -0.189 4.452 4.640 0.001 0.000 0.238 215 D C -0.312 175.750 176.300 -0.397 0.000 1.152 215 D CA 0.636 54.478 54.000 -0.263 0.000 0.666 215 D CB -0.938 39.710 40.800 -0.253 0.000 1.037 215 D HN 0.542 nan 8.370 nan 0.000 0.423 216 Y N -0.773 119.467 120.300 -0.100 0.000 2.555 216 Y HA 0.138 4.688 4.550 0.001 0.000 0.259 216 Y C 1.507 177.339 175.900 -0.113 0.000 1.179 216 Y CA 0.073 58.110 58.100 -0.106 0.000 1.230 216 Y CB 0.457 38.843 38.460 -0.122 0.000 1.146 216 Y HN 0.022 nan 8.280 nan 0.000 0.526 217 D N -1.001 119.398 120.400 -0.003 0.000 2.355 217 D HA -0.076 4.564 4.640 0.001 0.000 0.218 217 D C 1.261 177.532 176.300 -0.048 0.000 1.004 217 D CA 0.502 54.482 54.000 -0.032 0.000 0.880 217 D CB -0.027 40.747 40.800 -0.044 0.000 0.911 217 D HN 0.133 nan 8.370 nan 0.000 0.528 218 K N -0.007 120.363 120.400 -0.050 0.000 2.379 218 K HA 0.148 4.468 4.320 0.001 0.000 0.194 218 K C 0.413 176.983 176.600 -0.050 0.000 1.031 218 K CA 0.240 56.497 56.287 -0.050 0.000 1.037 218 K CB 0.190 32.659 32.500 -0.051 0.000 0.824 218 K HN 0.094 nan 8.250 nan 0.000 0.516 219 N N 0.032 118.708 118.700 -0.040 0.000 2.210 219 N HA 0.131 4.871 4.740 0.001 0.000 0.203 219 N C -0.439 175.025 175.510 -0.077 0.000 1.175 219 N CA 0.062 53.090 53.050 -0.036 0.000 0.894 219 N CB 1.308 39.802 38.487 0.011 0.000 1.041 219 N HN 0.148 nan 8.380 nan 0.000 0.506 220 A N 0.099 122.857 122.820 -0.103 0.000 2.556 220 A HA 0.802 5.122 4.320 0.001 0.000 0.294 220 A C -1.076 176.364 177.584 -0.240 0.000 1.091 220 A CA -0.613 51.301 52.037 -0.205 0.000 0.704 220 A CB 1.606 20.513 19.000 -0.154 0.000 1.300 220 A HN 0.050 nan 8.150 nan 0.000 0.406 221 R N -0.062 120.228 120.500 -0.350 0.000 2.744 221 R HA 0.626 4.966 4.340 0.001 0.000 0.279 221 R C -1.309 174.902 176.300 -0.148 0.000 0.977 221 R CA -0.706 55.253 56.100 -0.236 0.000 0.906 221 R CB 2.392 32.545 30.300 -0.246 0.000 1.197 221 R HN 0.515 nan 8.270 nan 0.000 0.463 222 V N 4.165 124.026 119.914 -0.088 0.000 2.644 222 V HA 0.500 4.621 4.120 0.001 0.000 0.295 222 V C 0.211 176.291 176.094 -0.023 0.000 1.053 222 V CA -0.509 61.759 62.300 -0.053 0.000 0.987 222 V CB 1.268 33.059 31.823 -0.052 0.000 1.006 222 V HN 0.664 nan 8.190 nan 0.000 0.472 223 I N 1.676 122.222 120.570 -0.039 0.000 2.769 223 I HA 0.878 5.048 4.170 0.001 0.000 0.298 223 I C -0.902 175.133 176.117 -0.136 0.000 1.128 223 I CA -0.690 60.547 61.300 -0.104 0.000 1.031 223 I CB 2.578 40.454 38.000 -0.207 0.000 1.235 223 I HN 0.724 nan 8.210 nan 0.000 0.423 224 N N 1.397 119.983 118.700 -0.190 0.000 2.610 224 N HA 0.253 4.993 4.740 0.001 0.000 0.264 224 N C 0.014 175.306 175.510 -0.363 0.000 1.348 224 N CA -0.891 52.031 53.050 -0.213 0.000 0.819 224 N CB 1.273 39.698 38.487 -0.104 0.000 1.521 224 N HN 0.811 nan 8.380 nan 0.000 0.497 225 E N 0.014 119.996 120.200 -0.362 0.000 2.110 225 E HA -0.245 4.106 4.350 0.001 0.000 0.193 225 E C 0.373 176.824 176.600 -0.247 0.000 0.988 225 E CA 1.504 57.634 56.400 -0.450 0.000 0.804 225 E CB -0.074 29.548 29.700 -0.131 0.000 0.745 225 E HN 0.550 nan 8.360 nan 0.000 0.458 226 N N 0.956 119.576 118.700 -0.133 0.000 2.039 226 N HA -0.173 4.567 4.740 0.001 0.000 0.193 226 N C 1.619 177.091 175.510 -0.065 0.000 1.044 226 N CA 1.556 54.570 53.050 -0.059 0.000 0.847 226 N CB -0.366 38.103 38.487 -0.030 0.000 1.030 226 N HN 0.263 nan 8.380 nan 0.000 0.422 227 E N 0.338 120.485 120.200 -0.088 0.000 2.077 227 E HA -0.143 4.208 4.350 0.001 0.000 0.193 227 E C 1.645 178.199 176.600 -0.076 0.000 0.989 227 E CA 0.819 57.182 56.400 -0.062 0.000 0.800 227 E CB 0.053 29.718 29.700 -0.058 0.000 0.746 227 E HN 0.330 nan 8.360 nan 0.000 0.452 228 E N 0.652 120.743 120.200 -0.182 0.000 2.047 228 E HA -0.138 4.212 4.350 0.001 0.000 0.191 228 E C 1.818 178.392 176.600 -0.044 0.000 0.987 228 E CA 0.521 56.817 56.400 -0.173 0.000 0.799 228 E CB -0.346 29.075 29.700 -0.465 0.000 0.752 228 E HN 0.292 nan 8.360 nan 0.000 0.449 229 N N 1.242 119.932 118.700 -0.017 0.000 2.021 229 N HA -0.201 4.539 4.740 0.001 0.000 0.198 229 N C 1.799 177.365 175.510 0.093 0.000 1.041 229 N CA 1.392 54.497 53.050 0.092 0.000 0.862 229 N CB -0.238 38.327 38.487 0.129 0.000 1.048 229 N HN 0.158 nan 8.380 nan 0.000 0.427 230 K N 0.840 121.281 120.400 0.068 0.000 2.059 230 K HA -0.186 4.134 4.320 0.001 0.000 0.212 230 K C 2.213 178.864 176.600 0.085 0.000 1.050 230 K CA 1.366 57.701 56.287 0.080 0.000 0.927 230 K CB -0.180 32.353 32.500 0.055 0.000 0.714 230 K HN 0.178 nan 8.250 nan 0.000 0.447 231 R N 0.702 121.236 120.500 0.057 0.000 2.075 231 R HA -0.119 4.221 4.340 0.001 0.000 0.232 231 R C 2.028 178.375 176.300 0.079 0.000 1.126 231 R CA 1.325 57.462 56.100 0.062 0.000 0.963 231 R CB -0.054 30.266 30.300 0.033 0.000 0.858 231 R HN 0.077 nan 8.270 nan 0.000 0.435 232 I N 0.773 121.368 120.570 0.043 0.000 2.252 232 I HA -0.169 4.001 4.170 0.001 0.000 0.245 232 I C 2.254 178.441 176.117 0.118 0.000 1.102 232 I CA 1.166 62.476 61.300 0.017 0.000 1.385 232 I CB -1.420 36.509 38.000 -0.118 0.000 1.064 232 I HN 0.148 nan 8.210 nan 0.000 0.414 233 S N 1.194 116.982 115.700 0.146 0.000 2.365 233 S HA -0.167 4.303 4.470 0.001 0.000 0.225 233 S C 2.041 176.779 174.600 0.230 0.000 1.039 233 S CA 1.242 59.585 58.200 0.238 0.000 1.033 233 S CB -0.247 63.119 63.200 0.277 0.000 0.887 233 S HN 0.253 nan 8.310 nan 0.000 0.447 234 I N -0.098 120.591 120.570 0.199 0.000 2.194 234 I HA -0.191 3.979 4.170 0.001 0.000 0.246 234 I C 2.004 178.267 176.117 0.244 0.000 1.093 234 I CA 1.042 62.458 61.300 0.192 0.000 1.355 234 I CB -1.359 36.738 38.000 0.162 0.000 1.046 234 I HN 0.531 nan 8.210 nan 0.000 0.413 235 W N 0.862 122.210 121.300 0.079 0.000 2.519 235 W HA -0.052 4.609 4.660 0.001 0.000 0.266 235 W C 2.229 178.848 176.519 0.167 0.000 1.253 235 W CA 0.721 58.129 57.345 0.105 0.000 1.274 235 W CB 0.003 29.450 29.460 -0.021 0.000 1.114 235 W HN -0.005 nan 8.180 nan 0.000 0.596 236 L N -0.003 121.395 121.223 0.292 0.000 2.068 236 L HA -0.160 4.180 4.340 0.001 0.000 0.204 236 L C 2.252 179.215 176.870 0.156 0.000 1.076 236 L CA 1.225 56.172 54.840 0.178 0.000 0.753 236 L CB -0.834 41.289 42.059 0.107 0.000 0.910 236 L HN -0.157 nan 8.230 nan 0.000 0.439 237 D N -0.223 120.280 120.400 0.171 0.000 2.133 237 D HA -0.196 4.445 4.640 0.001 0.000 0.192 237 D C 1.996 178.324 176.300 0.047 0.000 1.001 237 D CA 2.071 56.151 54.000 0.133 0.000 0.844 237 D CB -0.249 40.626 40.800 0.124 0.000 0.944 237 D HN 0.324 nan 8.370 nan 0.000 0.447 238 T N -0.183 114.367 114.554 -0.008 0.000 2.668 238 T HA -0.129 4.221 4.350 0.001 0.000 0.258 238 T C 1.923 176.459 174.700 -0.273 0.000 1.051 238 T CA 0.890 62.894 62.100 -0.161 0.000 1.155 238 T CB -0.604 68.137 68.868 -0.211 0.000 0.864 238 T HN 0.163 nan 8.240 nan 0.000 0.413 239 Y N -0.544 119.544 120.300 -0.354 0.000 2.519 239 Y HA 0.195 4.745 4.550 0.001 0.000 0.287 239 Y C 0.552 176.377 175.900 -0.126 0.000 1.128 239 Y CA 0.198 58.085 58.100 -0.355 0.000 1.282 239 Y CB 0.059 38.028 38.460 -0.819 0.000 1.027 239 Y HN 0.302 nan 8.280 nan 0.000 0.551 240 Y N -0.543 119.704 120.300 -0.088 0.000 2.624 240 Y HA 0.249 4.800 4.550 0.000 0.000 0.302 240 Y C -1.864 174.059 175.900 0.037 0.000 0.939 240 Y CA -1.879 56.220 58.100 -0.003 0.000 1.116 240 Y CB 0.725 39.214 38.460 0.049 0.000 1.173 240 Y HN -0.051 nan 8.280 nan 0.000 0.631 241 P HA -0.161 nan 4.420 nan 0.000 0.225 241 P C 0.803 178.172 177.300 0.114 0.000 1.148 241 P CA 1.376 64.534 63.100 0.097 0.000 0.779 241 P CB 0.496 32.210 31.700 0.023 0.000 0.780 242 Q N -0.998 118.862 119.800 0.101 0.000 2.319 242 Q HA 0.113 4.453 4.340 0.001 0.000 0.202 242 Q C 0.673 176.751 176.000 0.131 0.000 0.896 242 Q CA -0.367 55.488 55.803 0.087 0.000 0.942 242 Q CB -0.192 28.568 28.738 0.037 0.000 1.083 242 Q HN 0.256 nan 8.270 nan 0.000 0.510 243 L N 1.745 123.104 121.223 0.227 0.000 2.462 243 L HA 0.160 4.500 4.340 0.001 0.000 0.272 243 L C -0.292 176.737 176.870 0.265 0.000 1.166 243 L CA -0.065 54.940 54.840 0.274 0.000 0.880 243 L CB 0.565 42.843 42.059 0.364 0.000 1.142 243 L HN 0.024 nan 8.230 nan 0.000 0.473 244 A N 6.916 129.802 122.820 0.110 0.000 2.621 244 A HA 0.473 4.794 4.320 0.001 0.000 0.329 244 A C -0.814 176.710 177.584 -0.101 0.000 1.458 244 A CA -0.475 51.543 52.037 -0.032 0.000 1.052 244 A CB -0.771 18.168 19.000 -0.102 0.000 1.142 244 A HN 0.759 nan 8.150 nan 0.000 0.523 245 Y N -0.430 119.753 120.300 -0.194 0.000 2.650 245 Y HA 0.770 5.320 4.550 0.001 0.000 0.331 245 Y C 0.033 175.804 175.900 -0.215 0.000 1.082 245 Y CA -1.195 56.733 58.100 -0.287 0.000 1.171 245 Y CB 0.735 39.090 38.460 -0.176 0.000 1.326 245 Y HN 0.320 nan 8.280 nan 0.000 0.513 246 Y N 0.181 120.619 120.300 0.230 0.000 2.453 246 Y HA 0.495 5.046 4.550 0.000 0.000 0.273 246 Y C 0.631 176.733 175.900 0.335 0.000 1.130 246 Y CA 0.007 58.274 58.100 0.278 0.000 1.271 246 Y CB 0.342 39.050 38.460 0.413 0.000 1.253 246 Y HN 0.652 nan 8.280 nan 0.000 0.512 247 R N -0.744 120.083 120.500 0.545 0.000 2.824 247 R HA 0.390 4.730 4.340 0.001 0.000 0.267 247 R C -2.320 174.092 176.300 0.186 0.000 1.035 247 R CA -0.455 55.868 56.100 0.372 0.000 0.887 247 R CB 0.701 31.123 30.300 0.203 0.000 1.262 247 R HN 0.064 nan 8.270 nan 0.000 0.487 248 I N 3.512 124.185 120.570 0.172 0.000 2.336 248 I HA 0.364 4.534 4.170 0.001 0.000 0.292 248 I C -0.238 175.870 176.117 -0.015 0.000 0.991 248 I CA -0.863 60.423 61.300 -0.024 0.000 1.227 248 I CB 1.184 39.150 38.000 -0.057 0.000 1.366 248 I HN 0.392 nan 8.210 nan 0.000 0.466 249 H N 5.836 124.754 119.070 -0.253 0.000 2.467 249 H HA 0.334 4.890 4.556 0.000 0.000 0.331 249 H C -0.440 174.745 175.328 -0.240 0.000 1.120 249 H CA -0.923 54.998 56.048 -0.211 0.000 1.270 249 H CB 1.226 30.754 29.762 -0.391 0.000 1.466 249 H HN 0.469 nan 8.280 nan 0.000 0.504 250 F N 0.237 120.192 119.950 0.008 0.000 2.764 250 F HA 0.133 4.661 4.527 0.001 0.000 0.310 250 F C 1.096 176.878 175.800 -0.031 0.000 1.124 250 F CA -0.475 57.519 58.000 -0.010 0.000 1.252 250 F CB 0.128 39.117 39.000 -0.018 0.000 1.010 250 F HN 0.445 nan 8.300 nan 0.000 0.518 251 D N 0.259 120.699 120.400 0.067 0.000 2.158 251 D HA -0.190 4.450 4.640 0.001 0.000 0.197 251 D C 0.763 177.076 176.300 0.021 0.000 0.995 251 D CA 1.342 55.351 54.000 0.015 0.000 0.846 251 D CB 0.076 40.856 40.800 -0.032 0.000 0.941 251 D HN 0.297 nan 8.370 nan 0.000 0.456 252 E N -0.303 119.907 120.200 0.017 0.000 2.256 252 E HA 0.114 4.465 4.350 0.001 0.000 0.243 252 E C -1.928 174.692 176.600 0.034 0.000 0.925 252 E CA -1.900 54.510 56.400 0.017 0.000 0.748 252 E CB 1.594 31.292 29.700 -0.003 0.000 1.206 252 E HN -0.041 nan 8.360 nan 0.000 0.428 253 P HA -0.128 nan 4.420 nan 0.000 0.219 253 P C 0.978 178.395 177.300 0.195 0.000 1.146 253 P CA 0.929 64.137 63.100 0.180 0.000 0.808 253 P CB 0.241 31.999 31.700 0.097 0.000 0.779 254 R N -0.973 119.588 120.500 0.102 0.000 2.307 254 R HA 0.078 4.418 4.340 0.001 0.000 0.199 254 R C 0.857 177.157 176.300 0.001 0.000 1.000 254 R CA 0.730 56.874 56.100 0.074 0.000 1.023 254 R CB -0.064 30.264 30.300 0.046 0.000 0.908 254 R HN 0.020 nan 8.270 nan 0.000 0.473 255 K N 0.191 120.575 120.400 -0.026 0.000 3.098 255 K HA 0.237 4.558 4.320 0.001 0.000 0.170 255 K C -2.726 173.785 176.600 -0.149 0.000 1.106 255 K CA -1.863 54.376 56.287 -0.080 0.000 0.864 255 K CB 1.387 33.858 32.500 -0.048 0.000 1.047 255 K HN -0.185 nan 8.250 nan 0.000 0.609 256 P HA -0.074 nan 4.420 nan 0.000 0.262 256 P C -0.728 176.387 177.300 -0.308 0.000 1.182 256 P CA -0.117 62.686 63.100 -0.496 0.000 0.761 256 P CB 0.755 32.016 31.700 -0.732 0.000 0.795 257 V N 5.220 124.978 119.914 -0.259 0.000 2.407 257 V HA 0.280 4.400 4.120 0.001 0.000 0.278 257 V C -0.120 175.903 176.094 -0.118 0.000 1.037 257 V CA -0.255 61.979 62.300 -0.111 0.000 0.900 257 V CB 0.438 32.247 31.823 -0.023 0.000 0.983 257 V HN 0.366 nan 8.190 nan 0.000 0.459 258 F N 5.570 125.427 119.950 -0.155 0.000 2.375 258 F HA 0.574 5.101 4.527 0.000 0.000 0.361 258 F C -0.810 175.054 175.800 0.108 0.000 1.117 258 F CA -2.151 55.778 58.000 -0.119 0.000 1.037 258 F CB 0.949 39.881 39.000 -0.114 0.000 1.192 258 F HN 0.464 nan 8.300 nan 0.000 0.452 259 W N 7.715 128.931 121.300 -0.140 0.000 2.335 259 W HA 0.481 5.142 4.660 0.000 0.000 0.306 259 W C -0.984 175.388 176.519 -0.245 0.000 1.216 259 W CA -0.922 56.331 57.345 -0.153 0.000 1.237 259 W CB 0.788 30.207 29.460 -0.068 0.000 1.243 259 W HN 0.257 nan 8.180 nan 0.000 0.493 260 L N 2.400 123.583 121.223 -0.067 0.000 2.333 260 L HA 0.356 4.696 4.340 0.001 0.000 0.269 260 L C 0.557 177.332 176.870 -0.159 0.000 1.010 260 L CA -0.661 54.045 54.840 -0.224 0.000 0.818 260 L CB 1.891 43.773 42.059 -0.295 0.000 1.306 260 L HN 0.292 nan 8.230 nan 0.000 0.430 261 S N 2.157 117.656 115.700 -0.336 0.000 2.466 261 S HA 0.088 4.558 4.470 0.001 0.000 0.286 261 S C 1.340 175.855 174.600 -0.141 0.000 1.221 261 S CA 0.006 58.023 58.200 -0.304 0.000 1.091 261 S CB 0.058 63.014 63.200 -0.408 0.000 0.956 261 S HN 0.683 nan 8.310 nan 0.000 0.501 262 R N 3.629 124.085 120.500 -0.073 0.000 2.070 262 R HA -0.124 4.216 4.340 0.001 0.000 0.233 262 R C 1.901 178.168 176.300 -0.056 0.000 1.137 262 R CA 1.925 57.992 56.100 -0.055 0.000 0.945 262 R CB -0.391 29.888 30.300 -0.035 0.000 0.845 262 R HN 0.655 nan 8.270 nan 0.000 0.430 263 Q N 0.245 120.008 119.800 -0.060 0.000 2.135 263 Q HA -0.133 4.208 4.340 0.001 0.000 0.204 263 Q C 1.617 177.584 176.000 -0.055 0.000 0.981 263 Q CA 1.817 57.590 55.803 -0.050 0.000 0.856 263 Q CB 0.036 28.745 28.738 -0.048 0.000 0.902 263 Q HN 0.267 nan 8.270 nan 0.000 0.425 264 R N -0.084 120.365 120.500 -0.085 0.000 2.427 264 R HA 0.157 4.497 4.340 0.001 0.000 0.262 264 R C -0.332 175.937 176.300 -0.052 0.000 0.943 264 R CA -0.188 55.871 56.100 -0.069 0.000 1.081 264 R CB -0.016 30.230 30.300 -0.091 0.000 1.166 264 R HN 0.079 nan 8.270 nan 0.000 0.534 265 N N 0.909 119.578 118.700 -0.051 0.000 2.452 265 N HA -0.032 4.709 4.740 0.001 0.000 0.266 265 N C -0.070 175.433 175.510 -0.012 0.000 1.175 265 N CA 0.322 53.353 53.050 -0.032 0.000 0.945 265 N CB 0.854 39.319 38.487 -0.038 0.000 1.063 265 N HN 0.104 nan 8.380 nan 0.000 0.472 266 T N 0.806 115.362 114.554 0.004 0.000 3.293 266 T HA 0.388 4.739 4.350 0.001 0.000 0.276 266 T C 0.149 174.858 174.700 0.016 0.000 1.003 266 T CA -0.472 61.632 62.100 0.007 0.000 0.916 266 T CB -0.589 68.283 68.868 0.006 0.000 1.134 266 T HN 0.350 nan 8.240 nan 0.000 0.530 267 M N 1.768 121.381 119.600 0.021 0.000 2.518 267 M HA 0.528 5.009 4.480 0.001 0.000 0.300 267 M C -0.160 176.153 176.300 0.023 0.000 1.175 267 M CA -0.875 54.444 55.300 0.032 0.000 0.890 267 M CB 2.745 35.381 32.600 0.061 0.000 1.710 267 M HN 0.236 nan 8.290 nan 0.000 0.453 268 S N 0.930 116.644 115.700 0.024 0.000 2.562 268 S HA 0.287 4.758 4.470 0.001 0.000 0.275 268 S C 0.878 175.491 174.600 0.022 0.000 1.281 268 S CA -0.660 57.551 58.200 0.018 0.000 1.045 268 S CB 1.468 64.677 63.200 0.015 0.000 0.962 268 S HN 0.896 nan 8.310 nan 0.000 0.503 269 K N 1.970 122.379 120.400 0.015 0.000 2.169 269 K HA -0.337 3.983 4.320 0.001 0.000 0.213 269 K C 1.949 178.562 176.600 0.020 0.000 1.050 269 K CA 2.300 58.596 56.287 0.015 0.000 0.935 269 K CB -0.398 32.108 32.500 0.009 0.000 0.722 269 K HN 0.707 nan 8.250 nan 0.000 0.468 270 K N 1.011 121.423 120.400 0.020 0.000 1.977 270 K HA -0.219 4.101 4.320 0.001 0.000 0.218 270 K C 1.736 178.357 176.600 0.036 0.000 1.051 270 K CA 2.577 58.878 56.287 0.024 0.000 0.953 270 K CB -0.327 32.186 32.500 0.021 0.000 0.727 270 K HN 0.464 nan 8.250 nan 0.000 0.445 271 E N 0.696 120.923 120.200 0.045 0.000 2.219 271 E HA -0.207 4.144 4.350 0.001 0.000 0.198 271 E C 2.172 178.827 176.600 0.091 0.000 0.998 271 E CA 1.291 57.733 56.400 0.071 0.000 0.818 271 E CB -0.364 29.379 29.700 0.072 0.000 0.741 271 E HN 0.302 nan 8.360 nan 0.000 0.477 272 L N 1.727 122.991 121.223 0.068 0.000 1.989 272 L HA -0.219 4.121 4.340 0.001 0.000 0.211 272 L C 2.834 179.738 176.870 0.055 0.000 1.071 272 L CA 1.839 56.717 54.840 0.064 0.000 0.749 272 L CB -0.812 41.269 42.059 0.037 0.000 0.890 272 L HN 0.277 nan 8.230 nan 0.000 0.431 273 E N -0.007 120.216 120.200 0.038 0.000 2.409 273 E HA -0.122 4.228 4.350 0.001 0.000 0.198 273 E C 1.978 178.594 176.600 0.027 0.000 1.024 273 E CA 0.993 57.407 56.400 0.023 0.000 0.861 273 E CB -0.164 29.543 29.700 0.011 0.000 0.788 273 E HN 0.360 nan 8.360 nan 0.000 0.521 274 V N 1.483 121.430 119.914 0.055 0.000 2.323 274 V HA -0.221 3.899 4.120 0.001 0.000 0.244 274 V C 2.423 178.574 176.094 0.094 0.000 1.041 274 V CA 1.491 63.837 62.300 0.076 0.000 1.025 274 V CB -0.521 31.365 31.823 0.104 0.000 0.656 274 V HN 0.253 nan 8.190 nan 0.000 0.451 275 L N 0.659 121.955 121.223 0.120 0.000 1.989 275 L HA -0.172 4.168 4.340 0.001 0.000 0.211 275 L C 2.649 179.504 176.870 -0.025 0.000 1.071 275 L CA 2.609 57.483 54.840 0.057 0.000 0.749 275 L CB -0.892 41.190 42.059 0.038 0.000 0.890 275 L HN 0.347 nan 8.230 nan 0.000 0.431 276 S N -1.370 114.329 115.700 -0.002 0.000 2.407 276 S HA -0.324 4.147 4.470 0.001 0.000 0.235 276 S C 2.044 176.592 174.600 -0.087 0.000 1.036 276 S CA 1.882 60.059 58.200 -0.038 0.000 1.013 276 S CB -0.370 62.822 63.200 -0.015 0.000 0.820 276 S HN 0.704 nan 8.310 nan 0.000 0.476 277 Q N 0.817 120.581 119.800 -0.060 0.000 2.089 277 Q HA 0.154 4.494 4.340 0.001 0.000 0.195 277 Q C 2.231 178.156 176.000 -0.124 0.000 0.963 277 Q CA 1.389 57.146 55.803 -0.077 0.000 0.834 277 Q CB -0.150 28.569 28.738 -0.032 0.000 0.906 277 Q HN 0.533 nan 8.270 nan 0.000 0.452 278 K N 0.201 120.543 120.400 -0.098 0.000 2.057 278 K HA -0.120 4.201 4.320 0.001 0.000 0.207 278 K C 2.118 178.465 176.600 -0.422 0.000 1.049 278 K CA 1.098 57.281 56.287 -0.173 0.000 0.931 278 K CB -0.356 32.169 32.500 0.040 0.000 0.714 278 K HN 0.251 nan 8.250 nan 0.000 0.440 279 L N 0.761 121.737 121.223 -0.412 0.000 1.990 279 L HA -0.218 4.122 4.340 0.001 0.000 0.213 279 L C 2.863 179.467 176.870 -0.444 0.000 1.072 279 L CA 1.429 55.967 54.840 -0.505 0.000 0.755 279 L CB -0.580 41.226 42.059 -0.422 0.000 0.889 279 L HN 0.255 nan 8.230 nan 0.000 0.432 280 R N 0.298 120.596 120.500 -0.336 0.000 2.133 280 R HA -0.241 4.099 4.340 0.001 0.000 0.247 280 R C 2.213 178.310 176.300 -0.338 0.000 1.151 280 R CA 1.701 57.610 56.100 -0.318 0.000 0.971 280 R CB -0.265 29.899 30.300 -0.227 0.000 0.866 280 R HN 0.403 nan 8.270 nan 0.000 0.447 281 A N 0.391 123.019 122.820 -0.320 0.000 2.019 281 A HA -0.085 4.235 4.320 0.001 0.000 0.219 281 A C 2.024 179.394 177.584 -0.356 0.000 1.164 281 A CA 0.977 52.837 52.037 -0.294 0.000 0.644 281 A CB -0.234 18.617 19.000 -0.248 0.000 0.805 281 A HN 0.365 nan 8.150 nan 0.000 0.449 282 L N -1.318 119.618 121.223 -0.478 0.000 2.492 282 L HA 0.163 4.504 4.340 0.001 0.000 0.223 282 L C 0.545 177.170 176.870 -0.409 0.000 1.132 282 L CA 0.317 54.864 54.840 -0.488 0.000 0.850 282 L CB -0.023 41.631 42.059 -0.675 0.000 0.966 282 L HN 0.337 nan 8.230 nan 0.000 0.454 283 M N -0.342 118.959 119.600 -0.499 0.000 2.065 283 M HA 0.251 4.731 4.480 0.001 0.000 0.308 283 M C -1.875 173.928 176.300 -0.828 0.000 0.939 283 M CA -1.525 53.306 55.300 -0.780 0.000 0.890 283 M CB 1.402 33.422 32.600 -0.966 0.000 1.383 283 M HN -0.277 nan 8.290 nan 0.000 0.381 284 P HA -0.191 nan 4.420 nan 0.000 0.221 284 P C 0.439 177.498 177.300 -0.402 0.000 1.141 284 P CA 1.539 64.404 63.100 -0.392 0.000 0.794 284 P CB -0.178 31.430 31.700 -0.152 0.000 0.764 285 Y N -2.914 117.119 120.300 -0.445 0.000 2.497 285 Y HA 0.549 5.099 4.550 0.000 0.000 0.265 285 Y C 1.005 176.805 175.900 -0.167 0.000 1.111 285 Y CA -0.672 57.251 58.100 -0.294 0.000 1.288 285 Y CB -0.996 37.246 38.460 -0.363 0.000 1.082 285 Y HN -0.254 nan 8.280 nan 0.000 0.536 286 A N 1.984 124.473 122.820 -0.552 0.000 2.444 286 A HA 0.095 4.415 4.320 0.001 0.000 0.273 286 A C 0.533 177.997 177.584 -0.199 0.000 1.136 286 A CA -0.041 51.812 52.037 -0.306 0.000 0.799 286 A CB -0.157 18.588 19.000 -0.425 0.000 1.081 286 A HN 0.444 nan 8.150 nan 0.000 0.509 287 D N 0.879 121.217 120.400 -0.103 0.000 2.178 287 D HA -0.012 4.629 4.640 0.001 0.000 0.202 287 D C 0.941 177.183 176.300 -0.096 0.000 0.974 287 D CA 1.963 55.913 54.000 -0.083 0.000 0.841 287 D CB 0.149 40.922 40.800 -0.044 0.000 0.953 287 D HN 0.705 nan 8.370 nan 0.000 0.478 288 S N -1.496 114.139 115.700 -0.108 0.000 2.587 288 S HA 0.486 4.956 4.470 0.001 0.000 0.269 288 S C -1.310 173.212 174.600 -0.131 0.000 1.154 288 S CA -0.922 57.214 58.200 -0.107 0.000 0.824 288 S CB 2.071 65.229 63.200 -0.070 0.000 1.118 288 S HN -0.205 nan 8.310 nan 0.000 0.462 289 V N 3.080 122.917 119.914 -0.128 0.000 2.357 289 V HA 0.476 4.596 4.120 0.001 0.000 0.281 289 V C -0.453 175.595 176.094 -0.077 0.000 1.015 289 V CA -0.684 61.528 62.300 -0.147 0.000 0.827 289 V CB 1.091 32.793 31.823 -0.202 0.000 1.018 289 V HN 0.938 nan 8.190 nan 0.000 0.432 290 N N 4.990 123.656 118.700 -0.057 0.000 2.442 290 N HA 0.263 5.003 4.740 0.001 0.000 0.265 290 N C -0.798 174.738 175.510 0.043 0.000 1.138 290 N CA -0.080 52.966 53.050 -0.008 0.000 0.956 290 N CB 0.885 39.370 38.487 -0.004 0.000 1.067 290 N HN 0.468 nan 8.380 nan 0.000 0.474 291 I N 2.628 123.231 120.570 0.055 0.000 2.342 291 I HA 0.213 4.383 4.170 0.001 0.000 0.291 291 I C 0.297 176.446 176.117 0.053 0.000 1.010 291 I CA 0.061 61.407 61.300 0.077 0.000 1.308 291 I CB 1.369 39.398 38.000 0.049 0.000 1.400 291 I HN 0.429 nan 8.210 nan 0.000 0.488 292 T N 7.115 121.715 114.554 0.077 0.000 2.812 292 T HA 0.529 4.880 4.350 0.001 0.000 0.282 292 T C -0.184 174.490 174.700 -0.043 0.000 0.990 292 T CA -0.590 61.527 62.100 0.029 0.000 0.960 292 T CB 0.825 69.737 68.868 0.073 0.000 0.948 292 T HN 0.219 nan 8.240 nan 0.000 0.438 293 L N 4.146 125.326 121.223 -0.071 0.000 2.326 293 L HA 0.523 4.863 4.340 0.001 0.000 0.278 293 L C 0.007 176.803 176.870 -0.123 0.000 1.092 293 L CA -0.559 54.231 54.840 -0.083 0.000 0.810 293 L CB 0.730 42.754 42.059 -0.060 0.000 1.153 293 L HN 0.363 nan 8.230 nan 0.000 0.439 294 M N 2.159 121.711 119.600 -0.079 0.000 2.535 294 M HA 0.291 4.772 4.480 0.001 0.000 0.314 294 M C -0.616 175.722 176.300 0.064 0.000 1.153 294 M CA -0.640 54.607 55.300 -0.089 0.000 0.924 294 M CB 2.026 34.518 32.600 -0.179 0.000 1.710 294 M HN 0.409 nan 8.290 nan 0.000 0.451 295 D N 1.793 122.214 120.400 0.035 0.000 2.352 295 D HA 0.076 4.716 4.640 0.001 0.000 0.245 295 D C 0.062 176.402 176.300 0.068 0.000 1.224 295 D CA 0.087 54.111 54.000 0.041 0.000 0.879 295 D CB 0.954 41.763 40.800 0.015 0.000 1.057 295 D HN 0.422 nan 8.370 nan 0.000 0.491 296 D N 2.401 122.833 120.400 0.053 0.000 2.203 296 D HA -0.173 4.468 4.640 0.001 0.000 0.199 296 D C 2.035 178.404 176.300 0.116 0.000 0.997 296 D CA 0.661 54.668 54.000 0.012 0.000 0.863 296 D CB 0.213 40.932 40.800 -0.134 0.000 0.928 296 D HN 0.239 nan 8.370 nan 0.000 0.458 297 V N 0.556 120.516 119.914 0.076 0.000 2.490 297 V HA -0.226 3.894 4.120 0.001 0.000 0.250 297 V C 2.205 178.318 176.094 0.031 0.000 1.061 297 V CA 2.093 64.437 62.300 0.073 0.000 1.064 297 V CB -0.483 31.371 31.823 0.051 0.000 0.670 297 V HN 0.342 nan 8.190 nan 0.000 0.461 298 T N -0.185 114.363 114.554 -0.011 0.000 2.809 298 T HA -0.021 4.330 4.350 0.001 0.000 0.260 298 T C 2.087 176.625 174.700 -0.270 0.000 1.039 298 T CA 1.104 63.171 62.100 -0.055 0.000 1.141 298 T CB -0.542 68.337 68.868 0.018 0.000 0.869 298 T HN 0.528 nan 8.240 nan 0.000 0.437 299 A N 2.357 124.836 122.820 -0.568 0.000 1.893 299 A HA -0.190 4.130 4.320 0.001 0.000 0.222 299 A C 2.691 180.012 177.584 -0.438 0.000 1.309 299 A CA 2.912 54.272 52.037 -1.127 0.000 0.681 299 A CB -1.566 17.097 19.000 -0.561 0.000 0.842 299 A HN 0.599 nan 8.150 nan 0.000 0.468 300 A N -1.192 121.595 122.820 -0.054 0.000 1.865 300 A HA 0.085 4.405 4.320 0.001 0.000 0.217 300 A C 2.616 180.196 177.584 -0.006 0.000 1.191 300 A CA 2.437 54.500 52.037 0.044 0.000 0.623 300 A CB -1.683 17.397 19.000 0.133 0.000 0.826 300 A HN 1.160 nan 8.150 nan 0.000 0.444 301 G N -1.148 107.647 108.800 -0.007 0.000 2.513 301 G HA2 -0.322 3.639 3.960 0.001 0.000 0.219 301 G HA3 -0.322 3.639 3.960 0.001 0.000 0.219 301 G C 1.641 176.535 174.900 -0.010 0.000 1.160 301 G CA 1.221 46.328 45.100 0.012 0.000 0.767 301 G HN 0.629 nan 8.290 nan 0.000 0.571 302 Q N -0.171 119.609 119.800 -0.033 0.000 2.167 302 Q HA 0.107 4.448 4.340 0.001 0.000 0.202 302 Q C 2.991 179.044 176.000 0.088 0.000 0.970 302 Q CA 0.880 56.718 55.803 0.059 0.000 0.855 302 Q CB -0.192 28.620 28.738 0.123 0.000 0.911 302 Q HN 0.502 nan 8.270 nan 0.000 0.438 303 A N 1.306 124.079 122.820 -0.077 0.000 1.865 303 A HA -0.255 4.065 4.320 0.001 0.000 0.217 303 A C 1.790 179.104 177.584 -0.450 0.000 1.191 303 A CA 1.686 53.491 52.037 -0.387 0.000 0.623 303 A CB -0.445 17.952 19.000 -1.005 0.000 0.826 303 A HN 0.376 nan 8.150 nan 0.000 0.444 304 E N -0.252 119.701 120.200 -0.412 0.000 2.072 304 E HA -0.069 4.281 4.350 0.001 0.000 0.191 304 E C 2.318 178.825 176.600 -0.155 0.000 0.985 304 E CA 0.851 57.045 56.400 -0.342 0.000 0.801 304 E CB -0.309 29.388 29.700 -0.005 0.000 0.750 304 E HN 0.609 nan 8.360 nan 0.000 0.452 305 A N 1.516 124.306 122.820 -0.050 0.000 1.902 305 A HA -0.088 4.232 4.320 0.001 0.000 0.217 305 A C 2.465 180.044 177.584 -0.009 0.000 1.181 305 A CA 1.707 53.748 52.037 0.007 0.000 0.623 305 A CB -1.090 17.939 19.000 0.049 0.000 0.818 305 A HN 0.347 nan 8.150 nan 0.000 0.443 306 G N -0.564 108.258 108.800 0.038 0.000 2.408 306 G HA2 -0.055 3.905 3.960 0.001 0.000 0.217 306 G HA3 -0.055 3.905 3.960 0.001 0.000 0.217 306 G C 1.381 176.010 174.900 -0.452 0.000 1.150 306 G CA 1.002 46.160 45.100 0.096 0.000 0.776 306 G HN 0.324 nan 8.290 nan 0.000 0.542 307 L N 0.650 121.578 121.223 -0.491 0.000 2.012 307 L HA -0.016 4.324 4.340 0.001 0.000 0.210 307 L C 2.787 179.476 176.870 -0.301 0.000 1.073 307 L CA 1.750 56.240 54.840 -0.583 0.000 0.748 307 L CB -0.718 40.949 42.059 -0.652 0.000 0.891 307 L HN 0.181 nan 8.230 nan 0.000 0.431 308 K N -0.981 119.340 120.400 -0.131 0.000 2.057 308 K HA -0.182 4.139 4.320 0.001 0.000 0.206 308 K C 1.975 178.531 176.600 -0.074 0.000 1.050 308 K CA 1.457 57.723 56.287 -0.035 0.000 0.935 308 K CB -0.165 32.353 32.500 0.029 0.000 0.715 308 K HN 0.453 nan 8.250 nan 0.000 0.439 309 Q N 0.348 120.095 119.800 -0.088 0.000 2.226 309 Q HA -0.191 4.149 4.340 0.001 0.000 0.204 309 Q C 1.644 177.589 176.000 -0.092 0.000 0.975 309 Q CA 1.054 56.822 55.803 -0.059 0.000 0.866 309 Q CB -0.049 28.677 28.738 -0.019 0.000 0.915 309 Q HN 0.141 nan 8.270 nan 0.000 0.440 310 Q N 0.079 119.763 119.800 -0.193 0.000 2.365 310 Q HA 0.260 4.601 4.340 0.001 0.000 0.203 310 Q C -0.305 175.610 176.000 -0.142 0.000 0.929 310 Q CA 0.442 56.120 55.803 -0.209 0.000 0.948 310 Q CB 0.113 28.585 28.738 -0.443 0.000 1.043 310 Q HN 0.396 nan 8.270 nan 0.000 0.505 311 A N 0.245 123.004 122.820 -0.100 0.000 2.312 311 A HA -0.194 4.126 4.320 0.001 0.000 0.286 311 A C -0.723 176.832 177.584 -0.048 0.000 1.425 311 A CA 0.675 52.680 52.037 -0.053 0.000 0.748 311 A CB -1.932 17.046 19.000 -0.036 0.000 1.126 311 A HN 0.326 nan 8.150 nan 0.000 0.368 312 L N 2.113 123.308 121.223 -0.046 0.000 2.377 312 L HA 0.451 4.791 4.340 0.001 0.000 0.270 312 L C -1.999 174.928 176.870 0.096 0.000 0.991 312 L CA -2.074 52.760 54.840 -0.011 0.000 0.851 312 L CB 2.056 44.069 42.059 -0.078 0.000 1.218 312 L HN 0.310 nan 8.230 nan 0.000 0.420 313 P HA 0.165 nan 4.420 nan 0.000 0.269 313 P C -1.430 175.965 177.300 0.157 0.000 1.209 313 P CA 0.174 63.312 63.100 0.064 0.000 0.776 313 P CB 0.694 32.394 31.700 -0.001 0.000 0.876 314 Y N -1.537 118.779 120.300 0.028 0.000 2.840 314 Y HA 0.729 5.280 4.550 0.001 0.000 0.324 314 Y C -1.192 174.741 175.900 0.054 0.000 1.378 314 Y CA -1.262 56.877 58.100 0.066 0.000 1.077 314 Y CB 0.814 39.353 38.460 0.133 0.000 1.361 314 Y HN 0.458 nan 8.280 nan 0.000 0.459 315 S N 1.527 117.346 115.700 0.197 0.000 2.649 315 S HA 0.393 4.863 4.470 0.001 0.000 0.274 315 S C -1.565 173.090 174.600 0.092 0.000 1.176 315 S CA -0.910 57.303 58.200 0.022 0.000 0.988 315 S CB 1.341 64.508 63.200 -0.055 0.000 1.071 315 S HN 1.052 nan 8.310 nan 0.000 0.478 316 R N 3.175 123.677 120.500 0.003 0.000 2.543 316 R HA 0.395 4.736 4.340 0.001 0.000 0.277 316 R C -0.623 175.513 176.300 -0.273 0.000 1.074 316 R CA -0.170 55.718 56.100 -0.354 0.000 1.076 316 R CB 0.402 30.469 30.300 -0.389 0.000 0.993 316 R HN 0.731 nan 8.270 nan 0.000 0.459 317 R N 3.920 124.221 120.500 -0.331 0.000 2.680 317 R HA 0.210 4.550 4.340 0.001 0.000 0.278 317 R C -0.938 175.281 176.300 -0.136 0.000 1.582 317 R CA -0.907 55.084 56.100 -0.182 0.000 1.177 317 R CB 1.090 31.313 30.300 -0.129 0.000 1.232 317 R HN 0.651 nan 8.270 nan 0.000 0.528 318 N N 2.628 121.262 118.700 -0.110 0.000 2.415 318 N HA 0.084 4.825 4.740 0.001 0.000 0.248 318 N C 0.184 175.744 175.510 0.083 0.000 1.271 318 N CA 0.348 53.368 53.050 -0.050 0.000 0.913 318 N CB 0.476 38.914 38.487 -0.082 0.000 1.129 318 N HN 0.627 nan 8.380 nan 0.000 0.444 319 H N -2.621 116.395 119.070 -0.091 0.000 2.905 319 H HA 0.423 4.979 4.556 0.001 0.000 0.280 319 H C 0.298 175.613 175.328 -0.022 0.000 1.445 319 H CA -0.907 55.110 56.048 -0.051 0.000 1.165 319 H CB 0.692 30.425 29.762 -0.049 0.000 1.857 319 H HN -0.054 nan 8.280 nan 0.000 0.567 320 K N 0.497 120.873 120.400 -0.039 0.000 2.015 320 K HA -0.045 4.275 4.320 0.001 0.000 0.216 320 K C 1.456 177.935 176.600 -0.200 0.000 1.052 320 K CA 1.752 57.994 56.287 -0.075 0.000 0.937 320 K CB -0.903 31.609 32.500 0.019 0.000 0.719 320 K HN 0.809 nan 8.250 nan 0.000 0.446 321 G N -0.061 108.533 108.800 -0.342 0.000 3.943 321 G HA2 0.442 4.402 3.960 0.001 0.000 0.275 321 G HA3 0.442 4.402 3.960 0.001 0.000 0.275 321 G C 0.410 175.044 174.900 -0.444 0.000 1.234 321 G CA 0.413 45.374 45.100 -0.231 0.000 1.522 321 G HN 0.541 nan 8.290 nan 0.000 0.636 322 G N -0.940 107.535 108.800 -0.542 0.000 2.545 322 G HA2 0.064 4.024 3.960 0.001 0.000 0.211 322 G HA3 0.064 4.024 3.960 0.001 0.000 0.211 322 G C -0.949 173.565 174.900 -0.643 0.000 1.167 322 G CA -0.113 44.661 45.100 -0.544 0.000 1.151 322 G HN 1.060 nan 8.290 nan 0.000 0.581 323 V N 0.544 120.215 119.914 -0.405 0.000 2.697 323 V HA 0.637 4.757 4.120 0.001 0.000 0.300 323 V C -0.421 175.581 176.094 -0.154 0.000 1.115 323 V CA -0.112 62.019 62.300 -0.282 0.000 0.912 323 V CB 1.736 33.272 31.823 -0.478 0.000 1.024 323 V HN 1.095 nan 8.190 nan 0.000 0.431 324 T N 5.169 119.627 114.554 -0.161 0.000 2.770 324 T HA 0.656 5.006 4.350 0.001 0.000 0.283 324 T C -0.716 173.812 174.700 -0.287 0.000 0.988 324 T CA -0.139 61.861 62.100 -0.166 0.000 0.957 324 T CB 0.661 69.446 68.868 -0.138 0.000 0.930 324 T HN 0.288 nan 8.240 nan 0.000 0.443 325 F N 2.338 122.118 119.950 -0.284 0.000 2.391 325 F HA 0.406 4.933 4.527 0.001 0.000 0.359 325 F C 0.290 176.070 175.800 -0.034 0.000 1.122 325 F CA -1.005 56.885 58.000 -0.184 0.000 1.120 325 F CB 0.985 39.757 39.000 -0.380 0.000 1.142 325 F HN 0.208 nan 8.300 nan 0.000 0.483 326 V N 5.970 125.981 119.914 0.161 0.000 2.368 326 V HA 0.190 4.310 4.120 0.001 0.000 0.266 326 V C 0.402 176.619 176.094 0.205 0.000 1.045 326 V CA -0.599 61.788 62.300 0.146 0.000 0.899 326 V CB 0.514 32.380 31.823 0.072 0.000 1.006 326 V HN 0.509 nan 8.190 nan 0.000 0.470 327 I N 4.650 125.341 120.570 0.202 0.000 2.471 327 I HA 0.140 4.310 4.170 0.001 0.000 0.286 327 I C 0.989 177.177 176.117 0.118 0.000 1.079 327 I CA 0.694 62.105 61.300 0.185 0.000 1.398 327 I CB 0.731 38.821 38.000 0.150 0.000 1.403 327 I HN 0.664 nan 8.210 nan 0.000 0.530 328 Q N 4.479 124.339 119.800 0.100 0.000 2.141 328 Q HA 0.258 4.598 4.340 0.001 0.000 0.248 328 Q C 0.759 176.778 176.000 0.033 0.000 0.834 328 Q CA -0.416 55.419 55.803 0.054 0.000 1.096 328 Q CB 1.194 29.952 28.738 0.033 0.000 1.189 328 Q HN 0.932 nan 8.270 nan 0.000 0.471 329 G N 0.719 109.541 108.800 0.036 0.000 2.468 329 G HA2 0.532 4.493 3.960 0.001 0.000 0.264 329 G HA3 0.532 4.493 3.960 0.001 0.000 0.264 329 G C -0.572 174.337 174.900 0.015 0.000 1.460 329 G CA 0.154 45.266 45.100 0.020 0.000 1.060 329 G HN 0.285 nan 8.290 nan 0.000 0.543 330 A N -1.867 120.959 122.820 0.010 0.000 2.509 330 A HA 0.605 4.926 4.320 0.001 0.000 0.282 330 A C -0.439 177.149 177.584 0.006 0.000 1.054 330 A CA -0.286 51.756 52.037 0.009 0.000 0.820 330 A CB 0.679 19.683 19.000 0.006 0.000 1.333 330 A HN 1.293 nan 8.150 nan 0.000 0.409 331 L N 1.973 123.201 121.223 0.007 0.000 1.204 331 L HA -0.068 4.272 4.340 0.001 0.000 0.495 331 L C -0.370 176.505 176.870 0.009 0.000 0.808 331 L CA -0.256 54.590 54.840 0.010 0.000 1.711 331 L CB -1.282 40.785 42.059 0.015 0.000 1.364 331 L HN 0.979 nan 8.230 nan 0.000 0.339 332 D N 1.379 121.783 120.400 0.006 0.000 3.302 332 D HA -0.182 4.458 4.640 0.001 0.000 0.169 332 D C 1.180 177.485 176.300 0.008 0.000 1.008 332 D CA 0.966 54.969 54.000 0.005 0.000 0.662 332 D CB 0.684 41.486 40.800 0.003 0.000 1.090 332 D HN 0.291 nan 8.370 nan 0.000 0.500 333 D N 2.006 122.410 120.400 0.008 0.000 2.389 333 D HA -0.110 4.531 4.640 0.001 0.000 0.221 333 D C 1.511 177.816 176.300 0.008 0.000 0.974 333 D CA 0.420 54.425 54.000 0.009 0.000 0.923 333 D CB 0.479 41.284 40.800 0.008 0.000 0.892 333 D HN 0.122 nan 8.370 nan 0.000 0.518 334 V N -0.316 119.602 119.914 0.006 0.000 3.379 334 V HA 0.017 4.137 4.120 0.001 0.000 0.249 334 V C 1.878 177.973 176.094 0.002 0.000 1.184 334 V CA 0.449 62.752 62.300 0.004 0.000 1.106 334 V CB 0.411 32.236 31.823 0.002 0.000 0.826 334 V HN -0.008 nan 8.190 nan 0.000 0.465 335 E N -0.042 120.159 120.200 0.002 0.000 2.216 335 E HA -0.021 4.329 4.350 0.001 0.000 0.192 335 E C 2.078 178.679 176.600 0.002 0.000 0.988 335 E CA 0.881 57.280 56.400 -0.002 0.000 0.834 335 E CB 0.103 29.801 29.700 -0.003 0.000 0.772 335 E HN 0.554 nan 8.360 nan 0.000 0.479 336 I N 0.788 121.362 120.570 0.008 0.000 2.226 336 I HA -0.257 3.913 4.170 0.001 0.000 0.245 336 I C 2.461 178.585 176.117 0.011 0.000 1.100 336 I CA 0.716 62.024 61.300 0.013 0.000 1.374 336 I CB -0.166 37.845 38.000 0.018 0.000 1.057 336 I HN 0.163 nan 8.210 nan 0.000 0.413 337 L N 1.802 123.031 121.223 0.010 0.000 2.017 337 L HA -0.202 4.138 4.340 0.001 0.000 0.208 337 L C 2.871 179.747 176.870 0.010 0.000 1.073 337 L CA 1.661 56.507 54.840 0.010 0.000 0.745 337 L CB -0.505 41.559 42.059 0.009 0.000 0.894 337 L HN 0.190 nan 8.230 nan 0.000 0.432 338 R N -0.378 120.126 120.500 0.006 0.000 2.241 338 R HA -0.095 4.246 4.340 0.001 0.000 0.224 338 R C 1.659 177.970 176.300 0.018 0.000 1.101 338 R CA 1.210 57.316 56.100 0.008 0.000 0.995 338 R CB -0.562 29.735 30.300 -0.005 0.000 0.870 338 R HN 0.431 nan 8.270 nan 0.000 0.463 339 A N 1.335 124.159 122.820 0.007 0.000 1.901 339 A HA 0.131 4.451 4.320 0.001 0.000 0.210 339 A C 1.999 179.583 177.584 0.001 0.000 1.208 339 A CA -0.044 51.996 52.037 0.005 0.000 0.644 339 A CB -0.082 18.910 19.000 -0.014 0.000 0.863 339 A HN 0.116 nan 8.150 nan 0.000 0.454 340 R N 0.369 120.865 120.500 -0.007 0.000 2.140 340 R HA -0.225 4.115 4.340 0.001 0.000 0.250 340 R C 2.199 178.479 176.300 -0.034 0.000 1.150 340 R CA 2.050 58.140 56.100 -0.018 0.000 0.966 340 R CB -0.834 29.471 30.300 0.009 0.000 0.869 340 R HN 0.737 nan 8.270 nan 0.000 0.445 341 Q N -0.712 119.085 119.800 -0.004 0.000 1.967 341 Q HA -0.146 4.194 4.340 0.001 0.000 0.202 341 Q C 1.992 177.975 176.000 -0.029 0.000 0.985 341 Q CA 1.652 57.451 55.803 -0.005 0.000 0.839 341 Q CB -0.370 28.380 28.738 0.020 0.000 0.906 341 Q HN 0.279 nan 8.270 nan 0.000 0.423 342 F N 1.026 120.895 119.950 -0.136 0.000 2.091 342 F HA -0.280 4.247 4.527 0.000 0.000 0.299 342 F C 1.963 177.588 175.800 -0.292 0.000 1.103 342 F CA 1.325 59.223 58.000 -0.171 0.000 1.228 342 F CB -0.262 38.629 39.000 -0.182 0.000 0.984 342 F HN -0.159 nan 8.300 nan 0.000 0.477 343 V N 0.677 120.344 119.914 -0.413 0.000 2.343 343 V HA -0.317 3.803 4.120 0.001 0.000 0.247 343 V C 2.091 177.752 176.094 -0.722 0.000 1.051 343 V CA 2.257 64.006 62.300 -0.919 0.000 1.036 343 V CB -0.786 30.521 31.823 -0.860 0.000 0.654 343 V HN 0.325 nan 8.190 nan 0.000 0.451 344 D N -0.447 119.766 120.400 -0.312 0.000 2.144 344 D HA -0.141 4.500 4.640 0.001 0.000 0.199 344 D C 2.428 178.659 176.300 -0.116 0.000 0.984 344 D CA 1.651 55.600 54.000 -0.085 0.000 0.834 344 D CB -0.283 40.509 40.800 -0.013 0.000 0.955 344 D HN 0.364 nan 8.370 nan 0.000 0.465 345 S N -0.755 114.806 115.700 -0.231 0.000 2.348 345 S HA -0.216 4.254 4.470 0.001 0.000 0.221 345 S C 1.967 176.433 174.600 -0.224 0.000 1.033 345 S CA 0.933 59.005 58.200 -0.215 0.000 1.010 345 S CB -0.523 62.530 63.200 -0.244 0.000 0.891 345 S HN 0.354 nan 8.310 nan 0.000 0.442 346 Y N 0.647 120.603 120.300 -0.572 0.000 2.151 346 Y HA -0.262 4.289 4.550 0.001 0.000 0.284 346 Y C 1.959 177.880 175.900 0.034 0.000 1.166 346 Y CA 2.131 60.030 58.100 -0.335 0.000 1.163 346 Y CB -0.560 37.516 38.460 -0.640 0.000 0.974 346 Y HN 0.443 nan 8.280 nan 0.000 0.511 347 Y N -0.517 119.862 120.300 0.131 0.000 2.224 347 Y HA -0.244 4.306 4.550 0.000 0.000 0.289 347 Y C 2.657 178.586 175.900 0.048 0.000 1.146 347 Y CA 0.886 59.083 58.100 0.161 0.000 1.182 347 Y CB -0.259 38.292 38.460 0.151 0.000 0.983 347 Y HN -0.001 nan 8.280 nan 0.000 0.524 348 R N -0.498 120.073 120.500 0.118 0.000 2.139 348 R HA -0.149 4.192 4.340 0.001 0.000 0.243 348 R C 2.016 178.273 176.300 -0.073 0.000 1.145 348 R CA 1.857 57.965 56.100 0.014 0.000 0.976 348 R CB -0.357 29.916 30.300 -0.046 0.000 0.866 348 R HN 0.279 nan 8.270 nan 0.000 0.449 349 T N -1.239 113.229 114.554 -0.144 0.000 2.815 349 T HA -0.071 4.280 4.350 0.001 0.000 0.244 349 T C 1.072 175.616 174.700 -0.259 0.000 1.040 349 T CA 0.952 62.841 62.100 -0.351 0.000 1.176 349 T CB -0.161 68.423 68.868 -0.473 0.000 0.880 349 T HN 0.367 nan 8.240 nan 0.000 0.414 350 W N 1.370 122.588 121.300 -0.137 0.000 2.942 350 W HA 0.471 5.132 4.660 0.001 0.000 0.263 350 W C 1.384 178.031 176.519 0.213 0.000 1.296 350 W CA 0.423 57.751 57.345 -0.030 0.000 1.504 350 W CB -0.268 28.985 29.460 -0.345 0.000 1.096 350 W HN 0.623 nan 8.180 nan 0.000 0.639 351 G N 0.161 109.218 108.800 0.428 0.000 2.796 351 G HA2 -0.000 3.960 3.960 0.001 0.000 0.571 351 G HA3 -0.000 3.960 3.960 0.001 0.000 0.571 351 G C 0.313 175.479 174.900 0.444 0.000 1.370 351 G CA -0.515 44.807 45.100 0.371 0.000 0.856 351 G HN 0.484 nan 8.290 nan 0.000 0.538 352 G N -0.946 107.933 108.800 0.131 0.000 4.222 352 G HA2 0.496 4.457 3.960 0.001 0.000 0.301 352 G HA3 0.496 4.457 3.960 0.001 0.000 0.301 352 G C 0.898 175.895 174.900 0.162 0.000 1.171 352 G CA 0.411 45.533 45.100 0.036 0.000 0.937 352 G HN 0.697 nan 8.290 nan 0.000 0.557 353 R N -1.204 119.449 120.500 0.256 0.000 2.335 353 R HA 0.240 4.580 4.340 0.001 0.000 0.210 353 R C 1.068 177.539 176.300 0.284 0.000 0.892 353 R CA -0.013 56.193 56.100 0.178 0.000 1.048 353 R CB 0.339 30.649 30.300 0.016 0.000 1.067 353 R HN 0.401 nan 8.270 nan 0.000 0.524 354 Y N 0.059 120.512 120.300 0.255 0.000 2.817 354 Y HA 0.298 4.848 4.550 0.001 0.000 0.257 354 Y C 0.226 176.255 175.900 0.215 0.000 1.055 354 Y CA -0.187 58.047 58.100 0.223 0.000 1.319 354 Y CB 0.627 39.318 38.460 0.385 0.000 1.481 354 Y HN -0.349 nan 8.280 nan 0.000 0.471 355 V N 5.239 125.291 119.914 0.230 0.000 2.408 355 V HA 0.238 4.358 4.120 0.001 0.000 0.267 355 V C -0.635 175.553 176.094 0.157 0.000 1.047 355 V CA -0.528 61.801 62.300 0.047 0.000 0.937 355 V CB 0.706 32.548 31.823 0.033 0.000 0.999 355 V HN 0.236 nan 8.190 nan 0.000 0.472 356 Q N 4.197 124.021 119.800 0.040 0.000 2.226 356 Q HA 0.605 4.945 4.340 0.001 0.000 0.256 356 Q C -1.067 174.872 176.000 -0.102 0.000 0.962 356 Q CA -0.407 55.481 55.803 0.142 0.000 0.887 356 Q CB 2.118 30.929 28.738 0.122 0.000 1.282 356 Q HN 0.556 nan 8.270 nan 0.000 0.449 357 F N 0.108 120.193 119.950 0.225 0.000 2.520 357 F HA 0.719 5.246 4.527 0.000 0.000 0.322 357 F C -0.089 175.788 175.800 0.128 0.000 1.103 357 F CA -0.873 57.211 58.000 0.139 0.000 0.926 357 F CB 2.078 41.099 39.000 0.034 0.000 1.154 357 F HN 0.547 nan 8.300 nan 0.000 0.453 358 A N 3.773 126.754 122.820 0.268 0.000 2.449 358 A HA 0.827 5.147 4.320 0.001 0.000 0.302 358 A C -1.121 176.556 177.584 0.156 0.000 1.048 358 A CA -0.694 51.449 52.037 0.177 0.000 0.708 358 A CB 1.179 20.242 19.000 0.105 0.000 1.274 358 A HN 0.635 nan 8.150 nan 0.000 0.410 359 I N 1.357 121.999 120.570 0.120 0.000 2.385 359 I HA 0.301 4.471 4.170 0.001 0.000 0.294 359 I C 0.503 176.660 176.117 0.067 0.000 0.988 359 I CA -0.206 61.149 61.300 0.092 0.000 1.265 359 I CB 1.458 39.503 38.000 0.075 0.000 1.388 359 I HN 0.831 nan 8.210 nan 0.000 0.480 360 E N 6.073 126.308 120.200 0.059 0.000 2.283 360 E HA 0.336 4.686 4.350 0.001 0.000 0.278 360 E C -1.103 175.517 176.600 0.033 0.000 1.027 360 E CA -0.673 55.751 56.400 0.041 0.000 0.843 360 E CB 1.217 30.939 29.700 0.037 0.000 1.062 360 E HN 0.472 nan 8.360 nan 0.000 0.401 361 L N 5.572 126.811 121.223 0.026 0.000 2.282 361 L HA 0.222 4.562 4.340 0.001 0.000 0.287 361 L C 0.650 177.529 176.870 0.015 0.000 1.075 361 L CA -0.690 54.162 54.840 0.021 0.000 0.839 361 L CB 0.263 42.334 42.059 0.019 0.000 1.219 361 L HN 0.342 nan 8.230 nan 0.000 0.434 362 K N 0.000 120.409 120.400 0.014 0.000 2.780 362 K HA 0.000 4.320 4.320 0.001 0.000 0.191 362 K CA 0.000 56.293 56.287 0.010 0.000 0.838 362 K CB 0.000 32.506 32.500 0.009 0.000 1.064 362 K HN 0.000 nan 8.250 nan 0.000 0.543