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 1koh_1_B DATA FIRST_RESID 201 DATA SEQUENCE LNELKPEQVE QLKLIMSKRY DGSQQALDLK GLRSDPDLVA QNIDVVLNRR DATA SEQUENCE SSMAATLRII EENIPELLSL NLSNNRLYRL DDMSSIVQKA PNLKILNLSG DATA SEQUENCE NELKSERELD KIKGLKLEEL WLDGNSLSDT FRDQSTYISA IRERFPKLLR DATA SEQUENCE LDGHELPPPI AFDVEAP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 201 L HA 0.000 nan 4.340 nan 0.000 0.249 201 L C 0.000 176.872 176.870 0.004 0.000 1.165 201 L CA 0.000 54.842 54.840 0.004 0.000 0.813 201 L CB 0.000 42.061 42.059 0.003 0.000 0.961 202 N N 1.539 120.242 118.700 0.005 0.000 2.419 202 N HA 0.640 5.380 4.740 -0.000 0.000 0.277 202 N C -0.660 174.853 175.510 0.006 0.000 1.006 202 N CA -0.218 52.835 53.050 0.006 0.000 0.923 202 N CB 1.159 39.650 38.487 0.007 0.000 1.140 202 N HN 0.243 nan 8.380 nan 0.000 0.488 203 E N 0.315 120.518 120.200 0.005 0.000 8.643 203 E HA -0.144 4.206 4.350 -0.000 0.000 0.478 203 E C -1.095 175.507 176.600 0.003 0.000 1.175 203 E CA -0.230 56.173 56.400 0.005 0.000 2.097 203 E CB -0.174 29.530 29.700 0.006 0.000 1.001 203 E HN 0.546 nan 8.360 nan 0.000 0.262 204 L N -1.062 120.163 121.223 0.002 0.000 3.181 204 L HA -0.289 4.051 4.340 -0.000 0.000 0.569 204 L C 0.498 177.368 176.870 0.000 0.000 1.002 204 L CA 1.169 56.009 54.840 0.001 0.000 1.276 204 L CB -0.993 41.066 42.059 -0.001 0.000 1.285 204 L HN 0.589 nan 8.230 nan 0.000 0.642 205 K N 3.130 123.530 120.400 0.000 0.000 2.106 205 K HA 0.593 4.913 4.320 -0.000 0.000 0.246 205 K C -2.289 174.310 176.600 -0.001 0.000 0.987 205 K CA -1.870 54.417 56.287 0.000 0.000 0.904 205 K CB 1.512 34.012 32.500 0.001 0.000 1.071 205 K HN -0.062 nan 8.250 nan 0.000 0.453 206 P HA -0.167 nan 4.420 nan 0.000 0.214 206 P C 0.601 177.900 177.300 -0.001 0.000 1.163 206 P CA 1.209 64.308 63.100 -0.001 0.000 0.883 206 P CB 0.132 31.831 31.700 -0.001 0.000 0.788 207 E N -0.598 119.602 120.200 -0.000 0.000 2.396 207 E HA -0.205 4.145 4.350 -0.000 0.000 0.200 207 E C 1.850 178.450 176.600 -0.000 0.000 1.023 207 E CA 1.013 57.413 56.400 -0.000 0.000 0.857 207 E CB -0.138 29.562 29.700 0.000 0.000 0.775 207 E HN 0.498 nan 8.360 nan 0.000 0.525 208 Q N -0.484 119.316 119.800 -0.000 0.000 2.304 208 Q HA -0.005 4.335 4.340 -0.000 0.000 0.204 208 Q C 2.308 178.307 176.000 -0.002 0.000 0.936 208 Q CA 0.262 56.065 55.803 -0.001 0.000 0.878 208 Q CB 0.471 29.209 28.738 -0.000 0.000 0.983 208 Q HN 0.065 nan 8.270 nan 0.000 0.516 209 V N 2.079 121.991 119.914 -0.003 0.000 2.332 209 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 209 V C 2.333 178.425 176.094 -0.004 0.000 1.055 209 V CA 1.984 64.281 62.300 -0.004 0.000 1.038 209 V CB -0.620 31.200 31.823 -0.005 0.000 0.651 209 V HN 0.467 nan 8.190 nan 0.000 0.450 210 E N 0.009 120.207 120.200 -0.003 0.000 2.284 210 E HA -0.314 4.036 4.350 -0.000 0.000 0.200 210 E C 2.022 178.622 176.600 -0.001 0.000 1.008 210 E CA 2.069 58.468 56.400 -0.002 0.000 0.829 210 E CB 0.088 29.787 29.700 -0.001 0.000 0.744 210 E HN 0.669 nan 8.360 nan 0.000 0.491 211 Q N -0.372 119.427 119.800 -0.001 0.000 2.388 211 Q HA 0.096 4.436 4.340 -0.000 0.000 0.204 211 Q C 2.111 178.110 176.000 -0.001 0.000 0.946 211 Q CA 0.592 56.395 55.803 -0.000 0.000 0.880 211 Q CB -0.573 28.165 28.738 0.000 0.000 0.997 211 Q HN 0.276 nan 8.270 nan 0.000 0.552 212 L N 1.270 122.491 121.223 -0.003 0.000 2.103 212 L HA -0.233 4.107 4.340 -0.000 0.000 0.215 212 L C 2.038 178.904 176.870 -0.008 0.000 1.080 212 L CA 2.186 57.023 54.840 -0.006 0.000 0.764 212 L CB -0.403 41.651 42.059 -0.008 0.000 0.890 212 L HN 0.226 nan 8.230 nan 0.000 0.435 213 K N -1.416 118.979 120.400 -0.008 0.000 2.076 213 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 213 K C 1.939 178.536 176.600 -0.004 0.000 1.051 213 K CA 1.141 57.421 56.287 -0.012 0.000 0.949 213 K CB -0.200 32.292 32.500 -0.013 0.000 0.726 213 K HN 0.289 nan 8.250 nan 0.000 0.443 214 L N 1.372 122.596 121.223 0.001 0.000 2.478 214 L HA 0.012 4.352 4.340 -0.000 0.000 0.223 214 L C 1.595 178.471 176.870 0.010 0.000 1.140 214 L CA 0.874 55.718 54.840 0.007 0.000 0.842 214 L CB -0.202 41.860 42.059 0.006 0.000 0.953 214 L HN 0.314 nan 8.230 nan 0.000 0.452 215 I N -1.239 119.335 120.570 0.007 0.000 2.494 215 I HA -0.156 4.014 4.170 -0.000 0.000 0.250 215 I C 2.086 178.211 176.117 0.014 0.000 1.112 215 I CA 1.083 62.388 61.300 0.008 0.000 1.438 215 I CB -0.014 37.988 38.000 0.004 0.000 1.111 215 I HN 0.283 nan 8.210 nan 0.000 0.431 216 M N 0.019 119.626 119.600 0.011 0.000 2.067 216 M HA -0.211 4.269 4.480 -0.000 0.000 0.260 216 M C 2.336 178.665 176.300 0.048 0.000 1.069 216 M CA 1.802 57.113 55.300 0.018 0.000 1.117 216 M CB -0.588 32.007 32.600 -0.008 0.000 1.334 216 M HN 0.285 nan 8.290 nan 0.000 0.407 217 S N 0.906 116.631 115.700 0.041 0.000 2.343 217 S HA -0.387 4.083 4.470 -0.000 0.000 0.324 217 S C 1.809 176.472 174.600 0.106 0.000 1.144 217 S CA 2.759 61.003 58.200 0.074 0.000 1.548 217 S CB -0.525 62.704 63.200 0.047 0.000 1.368 217 S HN 0.365 nan 8.310 nan 0.000 0.477 218 K N 1.959 122.397 120.400 0.063 0.000 2.001 218 K HA -0.143 4.177 4.320 -0.000 0.000 0.223 218 K C 0.640 177.283 176.600 0.071 0.000 1.055 218 K CA 1.834 58.151 56.287 0.050 0.000 0.965 218 K CB -0.927 31.590 32.500 0.027 0.000 0.730 218 K HN 0.630 nan 8.250 nan 0.000 0.449 219 R N 0.509 121.049 120.500 0.067 0.000 2.723 219 R HA -0.080 4.260 4.340 -0.000 0.000 0.358 219 R C -0.717 175.693 176.300 0.183 0.000 0.966 219 R CA 0.594 56.741 56.100 0.079 0.000 1.022 219 R CB -0.906 29.424 30.300 0.051 0.000 0.945 219 R HN 0.460 nan 8.270 nan 0.000 0.420 220 Y N 1.463 121.756 120.300 -0.013 0.000 1.717 220 Y HA -0.109 4.441 4.550 -0.000 0.000 0.304 220 Y C -1.185 174.710 175.900 -0.009 0.000 1.120 220 Y CA -1.105 56.989 58.100 -0.010 0.000 1.939 220 Y CB -0.583 37.872 38.460 -0.008 0.000 1.183 220 Y HN 0.657 nan 8.280 nan 0.000 0.385 221 D N 3.368 123.599 120.400 -0.281 0.000 2.598 221 D HA 0.125 4.765 4.640 -0.000 0.000 0.231 221 D C 1.410 177.354 176.300 -0.593 0.000 1.127 221 D CA 1.161 54.958 54.000 -0.339 0.000 1.126 221 D CB 0.089 40.794 40.800 -0.158 0.000 1.124 221 D HN 0.908 nan 8.370 nan 0.000 0.485 222 G N 1.518 109.652 108.800 -1.109 0.000 2.601 222 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.214 222 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.214 222 G C 1.571 176.257 174.900 -0.356 0.000 1.132 222 G CA 0.245 44.708 45.100 -1.062 0.000 0.761 222 G HN 0.397 nan 8.290 nan 0.000 0.550 223 S N 0.133 115.677 115.700 -0.260 0.000 2.419 223 S HA -0.082 4.388 4.470 -0.000 0.000 0.233 223 S C 1.488 176.035 174.600 -0.087 0.000 1.016 223 S CA 1.457 59.579 58.200 -0.131 0.000 0.974 223 S CB -0.067 63.071 63.200 -0.104 0.000 0.786 223 S HN 0.873 nan 8.310 nan 0.000 0.492 224 Q N -0.072 119.670 119.800 -0.096 0.000 2.706 224 Q HA 0.395 4.734 4.340 -0.000 0.000 0.335 224 Q C -1.341 174.662 176.000 0.004 0.000 0.796 224 Q CA -0.616 55.167 55.803 -0.033 0.000 1.046 224 Q CB -0.321 28.404 28.738 -0.022 0.000 1.448 224 Q HN 0.051 nan 8.270 nan 0.000 0.385 225 Q N 0.753 120.575 119.800 0.037 0.000 2.337 225 Q HA -0.135 4.205 4.340 -0.000 0.000 0.338 225 Q C -0.533 175.611 176.000 0.239 0.000 1.211 225 Q CA 1.342 57.296 55.803 0.252 0.000 1.072 225 Q CB -1.171 27.694 28.738 0.210 0.000 1.189 225 Q HN 0.656 nan 8.270 nan 0.000 0.295 226 A N 2.017 124.996 122.820 0.265 0.000 3.156 226 A HA 0.489 4.809 4.320 -0.000 0.000 0.311 226 A C -0.416 177.318 177.584 0.250 0.000 1.129 226 A CA -0.781 51.366 52.037 0.183 0.000 0.809 226 A CB 0.416 19.459 19.000 0.072 0.000 1.257 226 A HN 0.491 nan 8.150 nan 0.000 0.491 227 L N 0.509 121.928 121.223 0.326 0.000 2.477 227 L HA 0.212 4.552 4.340 -0.000 0.000 0.289 227 L C 0.112 177.051 176.870 0.115 0.000 1.279 227 L CA 1.450 56.431 54.840 0.235 0.000 0.825 227 L CB 0.383 42.463 42.059 0.037 0.000 1.085 227 L HN 0.632 nan 8.230 nan 0.000 0.548 228 D N 1.612 122.058 120.400 0.078 0.000 2.323 228 D HA 0.273 4.913 4.640 -0.000 0.000 0.242 228 D C -1.031 175.276 176.300 0.012 0.000 1.347 228 D CA -0.232 53.786 54.000 0.030 0.000 0.988 228 D CB 0.408 41.220 40.800 0.020 0.000 1.314 228 D HN 0.464 nan 8.370 nan 0.000 0.564 229 L N 4.215 125.436 121.223 -0.002 0.000 3.047 229 L HA 0.314 4.654 4.340 -0.000 0.000 0.242 229 L C 1.309 178.169 176.870 -0.018 0.000 1.315 229 L CA -0.385 54.450 54.840 -0.008 0.000 1.042 229 L CB 0.275 42.328 42.059 -0.010 0.000 1.420 229 L HN 0.341 nan 8.230 nan 0.000 0.517 230 K N 1.877 122.262 120.400 -0.025 0.000 2.699 230 K HA 0.144 4.464 4.320 -0.000 0.000 0.205 230 K C 0.421 177.003 176.600 -0.030 0.000 1.008 230 K CA 0.332 56.596 56.287 -0.039 0.000 1.100 230 K CB -0.125 32.344 32.500 -0.052 0.000 0.878 230 K HN 0.561 nan 8.250 nan 0.000 0.496 231 G N 0.987 109.775 108.800 -0.020 0.000 2.594 231 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.422 231 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.422 231 G C -0.398 174.496 174.900 -0.010 0.000 1.190 231 G CA -0.866 44.225 45.100 -0.014 0.000 1.234 231 G HN 0.125 nan 8.290 nan 0.000 0.584 232 L N 0.947 122.165 121.223 -0.008 0.000 2.599 232 L HA 0.330 4.669 4.340 -0.000 0.000 0.230 232 L C 1.956 178.824 176.870 -0.003 0.000 1.141 232 L CA 0.892 55.728 54.840 -0.005 0.000 0.877 232 L CB 0.017 42.072 42.059 -0.006 0.000 1.009 232 L HN 0.540 nan 8.230 nan 0.000 0.447 233 R N -0.982 119.516 120.500 -0.003 0.000 2.860 233 R HA 0.402 4.742 4.340 -0.000 0.000 0.282 233 R C 0.064 176.363 176.300 -0.001 0.000 1.408 233 R CA 0.183 56.283 56.100 -0.000 0.000 1.636 233 R CB 0.162 30.463 30.300 0.003 0.000 1.187 233 R HN 0.027 nan 8.270 nan 0.000 0.611 234 S N -0.603 115.095 115.700 -0.002 0.000 2.210 234 S HA -0.091 4.379 4.470 -0.000 0.000 0.182 234 S C -0.717 173.881 174.600 -0.004 0.000 0.786 234 S CA -0.504 57.694 58.200 -0.003 0.000 1.744 234 S CB 0.162 63.358 63.200 -0.006 0.000 1.206 234 S HN 0.561 nan 8.310 nan 0.000 0.528 235 D N 3.410 123.808 120.400 -0.003 0.000 2.416 235 D HA 0.193 4.833 4.640 -0.000 0.000 0.240 235 D C -1.775 174.524 176.300 -0.001 0.000 1.250 235 D CA -1.598 52.400 54.000 -0.003 0.000 0.967 235 D CB 1.080 41.879 40.800 -0.002 0.000 1.059 235 D HN 0.063 nan 8.370 nan 0.000 0.512 236 P HA -0.169 nan 4.420 nan 0.000 0.214 236 P C 0.802 178.102 177.300 0.000 0.000 1.169 236 P CA 1.056 64.156 63.100 -0.001 0.000 0.908 236 P CB 0.196 31.895 31.700 -0.001 0.000 0.791 237 D N -1.567 118.833 120.400 0.000 0.000 2.397 237 D HA -0.146 4.494 4.640 -0.000 0.000 0.219 237 D C 1.457 177.758 176.300 0.001 0.000 0.975 237 D CA 0.916 54.917 54.000 0.001 0.000 0.940 237 D CB -0.067 40.734 40.800 0.002 0.000 0.884 237 D HN 0.161 nan 8.370 nan 0.000 0.505 238 L N -0.873 120.350 121.223 0.001 0.000 2.694 238 L HA 0.034 4.374 4.340 -0.000 0.000 0.228 238 L C 1.968 178.838 176.870 0.001 0.000 1.048 238 L CA 0.401 55.242 54.840 0.001 0.000 0.887 238 L CB 0.304 42.364 42.059 0.001 0.000 1.265 238 L HN -0.236 nan 8.230 nan 0.000 0.492 239 V N -0.117 119.798 119.914 0.001 0.000 2.302 239 V HA -0.076 4.043 4.120 -0.000 0.000 0.243 239 V C 2.632 178.726 176.094 0.001 0.000 1.036 239 V CA 1.514 63.815 62.300 0.001 0.000 1.020 239 V CB -1.109 30.714 31.823 0.000 0.000 0.657 239 V HN 0.407 nan 8.190 nan 0.000 0.453 240 A N -0.324 122.496 122.820 0.001 0.000 1.902 240 A HA -0.297 4.023 4.320 -0.000 0.000 0.217 240 A C 2.168 179.752 177.584 0.001 0.000 1.181 240 A CA 2.026 54.063 52.037 0.001 0.000 0.623 240 A CB -0.646 18.354 19.000 0.000 0.000 0.818 240 A HN 0.560 nan 8.150 nan 0.000 0.443 241 Q N 0.155 119.956 119.800 0.001 0.000 2.576 241 Q HA -0.125 4.215 4.340 -0.000 0.000 0.218 241 Q C -0.496 175.504 176.000 0.001 0.000 0.983 241 Q CA 0.593 56.397 55.803 0.001 0.000 0.920 241 Q CB -0.459 28.280 28.738 0.001 0.000 0.973 241 Q HN 0.605 nan 8.270 nan 0.000 0.528 242 N N 0.487 119.188 118.700 0.001 0.000 2.586 242 N HA -0.237 4.503 4.740 -0.000 0.000 0.282 242 N C -1.274 174.237 175.510 0.002 0.000 1.171 242 N CA 1.294 54.345 53.050 0.002 0.000 0.733 242 N CB -0.972 37.516 38.487 0.002 0.000 0.910 242 N HN 0.479 nan 8.380 nan 0.000 0.548 243 I N 1.493 122.064 120.570 0.002 0.000 2.651 243 I HA 0.093 4.263 4.170 -0.000 0.000 0.287 243 I C -1.140 174.978 176.117 0.002 0.000 1.244 243 I CA -0.738 60.563 61.300 0.002 0.000 1.061 243 I CB 1.108 39.108 38.000 0.001 0.000 1.286 243 I HN -0.027 nan 8.210 nan 0.000 0.434 244 D N 8.151 128.553 120.400 0.003 0.000 2.508 244 D HA 0.168 4.808 4.640 -0.000 0.000 0.224 244 D C -0.007 176.295 176.300 0.003 0.000 1.171 244 D CA -0.033 53.969 54.000 0.004 0.000 1.006 244 D CB 0.835 41.638 40.800 0.006 0.000 1.073 244 D HN 0.033 nan 8.370 nan 0.000 0.513 245 V N 2.164 122.079 119.914 0.002 0.000 2.372 245 V HA 0.115 4.235 4.120 -0.000 0.000 0.261 245 V C 0.440 176.534 176.094 -0.000 0.000 1.055 245 V CA -0.713 61.586 62.300 -0.000 0.000 0.930 245 V CB 0.993 32.815 31.823 -0.002 0.000 1.031 245 V HN 0.401 nan 8.190 nan 0.000 0.479 246 V N 4.943 124.858 119.914 0.001 0.000 2.294 246 V HA 0.416 4.536 4.120 -0.000 0.000 0.272 246 V C 0.966 177.056 176.094 -0.007 0.000 1.027 246 V CA -0.318 61.983 62.300 0.001 0.000 0.823 246 V CB 0.841 32.670 31.823 0.010 0.000 1.030 246 V HN 0.657 nan 8.190 nan 0.000 0.457 247 L N 3.457 124.673 121.223 -0.013 0.000 2.079 247 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 247 L C 2.145 178.988 176.870 -0.045 0.000 1.081 247 L CA 1.997 56.821 54.840 -0.026 0.000 0.752 247 L CB -0.257 41.787 42.059 -0.026 0.000 0.896 247 L HN 0.998 nan 8.230 nan 0.000 0.433 248 N N 0.119 118.795 118.700 -0.040 0.000 2.530 248 N HA -0.074 4.666 4.740 -0.000 0.000 0.216 248 N C 0.244 175.721 175.510 -0.055 0.000 1.315 248 N CA 0.203 53.207 53.050 -0.076 0.000 0.858 248 N CB -0.101 38.370 38.487 -0.026 0.000 1.138 248 N HN 0.201 nan 8.380 nan 0.000 0.473 249 R N 0.182 120.659 120.500 -0.038 0.000 2.500 249 R HA 0.253 4.593 4.340 -0.000 0.000 0.299 249 R C 0.871 177.160 176.300 -0.018 0.000 1.038 249 R CA -0.842 55.256 56.100 -0.004 0.000 0.903 249 R CB 0.725 31.037 30.300 0.019 0.000 1.177 249 R HN 0.141 nan 8.270 nan 0.000 0.455 250 R N 1.699 122.188 120.500 -0.019 0.000 2.234 250 R HA -0.310 4.030 4.340 -0.000 0.000 0.262 250 R C 1.286 177.580 176.300 -0.010 0.000 1.150 250 R CA 2.718 58.807 56.100 -0.017 0.000 0.981 250 R CB -0.227 30.076 30.300 0.006 0.000 0.899 250 R HN 0.575 nan 8.270 nan 0.000 0.458 251 S N -0.696 115.003 115.700 -0.001 0.000 2.355 251 S HA -0.126 4.344 4.470 -0.000 0.000 0.210 251 S C 1.831 176.427 174.600 -0.007 0.000 1.035 251 S CA 1.583 59.783 58.200 -0.001 0.000 1.011 251 S CB -0.441 62.762 63.200 0.004 0.000 1.000 251 S HN 0.563 nan 8.310 nan 0.000 0.423 252 S N 1.580 117.276 115.700 -0.007 0.000 2.422 252 S HA -0.313 4.157 4.470 -0.000 0.000 0.248 252 S C 1.913 176.504 174.600 -0.015 0.000 1.069 252 S CA 2.334 60.528 58.200 -0.010 0.000 1.214 252 S CB -0.842 62.353 63.200 -0.008 0.000 1.122 252 S HN 0.653 nan 8.310 nan 0.000 0.432 253 M N 2.089 121.676 119.600 -0.022 0.000 2.082 253 M HA -0.163 4.317 4.480 -0.000 0.000 0.258 253 M C 1.976 178.263 176.300 -0.022 0.000 1.069 253 M CA 1.973 57.258 55.300 -0.026 0.000 1.102 253 M CB -0.893 31.685 32.600 -0.037 0.000 1.336 253 M HN 0.269 nan 8.290 nan 0.000 0.404 254 A N -0.059 122.750 122.820 -0.019 0.000 1.869 254 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 254 A C 2.380 179.956 177.584 -0.014 0.000 1.203 254 A CA 2.817 54.845 52.037 -0.014 0.000 0.638 254 A CB -1.672 17.322 19.000 -0.010 0.000 0.831 254 A HN 0.780 nan 8.150 nan 0.000 0.450 255 A N -2.091 120.721 122.820 -0.013 0.000 2.119 255 A HA 0.131 4.451 4.320 -0.000 0.000 0.216 255 A C 2.071 179.645 177.584 -0.017 0.000 1.152 255 A CA 1.698 53.728 52.037 -0.013 0.000 0.708 255 A CB -0.787 18.207 19.000 -0.010 0.000 0.805 255 A HN 0.434 nan 8.150 nan 0.000 0.460 256 T N 0.256 114.799 114.554 -0.019 0.000 2.995 256 T HA 0.043 4.393 4.350 -0.000 0.000 0.269 256 T C 1.565 176.247 174.700 -0.029 0.000 1.091 256 T CA 0.976 63.062 62.100 -0.023 0.000 1.128 256 T CB -0.203 68.652 68.868 -0.022 0.000 0.891 256 T HN 0.403 nan 8.240 nan 0.000 0.492 257 L N 0.063 121.270 121.223 -0.027 0.000 2.354 257 L HA 0.230 4.570 4.340 -0.000 0.000 0.212 257 L C 2.620 179.472 176.870 -0.029 0.000 1.091 257 L CA 0.329 55.151 54.840 -0.029 0.000 0.828 257 L CB -0.271 41.775 42.059 -0.022 0.000 0.973 257 L HN 0.025 nan 8.230 nan 0.000 0.461 258 R N 1.023 121.508 120.500 -0.024 0.000 2.193 258 R HA -0.085 4.255 4.340 -0.000 0.000 0.229 258 R C 1.865 178.149 176.300 -0.027 0.000 1.110 258 R CA 1.404 57.492 56.100 -0.021 0.000 0.988 258 R CB -0.340 29.950 30.300 -0.016 0.000 0.871 258 R HN 0.339 nan 8.270 nan 0.000 0.458 259 I N -0.825 119.725 120.570 -0.033 0.000 2.429 259 I HA -0.143 4.027 4.170 -0.000 0.000 0.247 259 I C 1.542 177.622 176.117 -0.062 0.000 1.099 259 I CA 0.287 61.562 61.300 -0.042 0.000 1.422 259 I CB -0.189 37.786 38.000 -0.041 0.000 1.112 259 I HN 0.038 nan 8.210 nan 0.000 0.430 260 I N 1.257 121.787 120.570 -0.067 0.000 2.208 260 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 260 I C 2.524 178.596 176.117 -0.076 0.000 1.097 260 I CA 1.680 62.926 61.300 -0.089 0.000 1.363 260 I CB -1.124 36.832 38.000 -0.073 0.000 1.051 260 I HN 0.407 nan 8.210 nan 0.000 0.413 261 E N 0.796 120.965 120.200 -0.051 0.000 2.051 261 E HA -0.252 4.098 4.350 -0.000 0.000 0.192 261 E C 0.816 177.393 176.600 -0.038 0.000 0.991 261 E CA 1.226 57.603 56.400 -0.038 0.000 0.799 261 E CB 0.128 29.812 29.700 -0.026 0.000 0.748 261 E HN 0.237 nan 8.360 nan 0.000 0.449 262 E N -0.166 120.011 120.200 -0.038 0.000 2.989 262 E HA 0.189 4.539 4.350 -0.000 0.000 0.224 262 E C -0.449 176.126 176.600 -0.041 0.000 1.175 262 E CA -0.157 56.223 56.400 -0.032 0.000 1.300 262 E CB -0.245 29.442 29.700 -0.022 0.000 1.422 262 E HN 0.346 nan 8.360 nan 0.000 0.439 263 N N 0.947 119.611 118.700 -0.060 0.000 2.694 263 N HA 0.043 4.783 4.740 -0.000 0.000 0.353 263 N C -0.137 175.307 175.510 -0.110 0.000 0.626 263 N CA 0.437 53.440 53.050 -0.078 0.000 1.589 263 N CB 0.203 38.628 38.487 -0.102 0.000 1.286 263 N HN 0.209 nan 8.380 nan 0.000 1.715 264 I N -1.001 119.465 120.570 -0.173 0.000 3.158 264 I HA 0.514 4.684 4.170 -0.000 0.000 0.344 264 I C -2.441 173.597 176.117 -0.131 0.000 1.459 264 I CA -1.644 59.526 61.300 -0.216 0.000 0.956 264 I CB 1.142 38.812 38.000 -0.550 0.000 1.793 264 I HN -0.016 nan 8.210 nan 0.000 0.522 265 P HA -0.291 nan 4.420 nan 0.000 0.207 265 P C 0.817 178.099 177.300 -0.030 0.000 1.115 265 P CA 1.778 64.851 63.100 -0.044 0.000 0.956 265 P CB -0.095 31.590 31.700 -0.026 0.000 0.774 266 E N 0.792 120.986 120.200 -0.010 0.000 3.791 266 E HA -0.105 4.245 4.350 -0.000 0.000 0.271 266 E C 0.030 176.645 176.600 0.025 0.000 1.352 266 E CA 0.198 56.604 56.400 0.010 0.000 1.371 266 E CB -1.461 28.253 29.700 0.023 0.000 1.162 266 E HN 0.151 nan 8.360 nan 0.000 0.427 267 L N 0.341 121.566 121.223 0.004 0.000 2.399 267 L HA 0.251 4.591 4.340 -0.000 0.000 0.266 267 L C 0.568 177.458 176.870 0.034 0.000 1.114 267 L CA -0.330 54.522 54.840 0.021 0.000 0.804 267 L CB 0.860 42.897 42.059 -0.036 0.000 1.146 267 L HN 0.261 nan 8.230 nan 0.000 0.451 268 L N 0.950 122.208 121.223 0.059 0.000 2.694 268 L HA 0.342 4.682 4.340 -0.000 0.000 0.228 268 L C 0.530 177.422 176.870 0.038 0.000 1.048 268 L CA 0.220 55.084 54.840 0.041 0.000 0.887 268 L CB 0.196 42.282 42.059 0.046 0.000 1.265 268 L HN 0.678 nan 8.230 nan 0.000 0.492 269 S N 0.283 116.019 115.700 0.059 0.000 2.513 269 S HA 0.707 5.177 4.470 -0.000 0.000 0.299 269 S C -1.331 173.301 174.600 0.054 0.000 1.087 269 S CA -0.410 57.825 58.200 0.059 0.000 1.012 269 S CB 1.874 65.116 63.200 0.071 0.000 1.044 269 S HN 0.049 nan 8.310 nan 0.000 0.485 270 L N 4.231 125.479 121.223 0.042 0.000 2.410 270 L HA 0.578 4.918 4.340 -0.000 0.000 0.270 270 L C -0.517 176.367 176.870 0.022 0.000 0.983 270 L CA -0.102 54.754 54.840 0.026 0.000 0.822 270 L CB 1.957 44.024 42.059 0.013 0.000 1.285 270 L HN 0.870 nan 8.230 nan 0.000 0.409 271 N N 4.758 123.459 118.700 0.001 0.000 2.886 271 N HA 0.241 4.981 4.740 -0.000 0.000 0.285 271 N C 0.116 175.609 175.510 -0.029 0.000 1.706 271 N CA -0.175 52.858 53.050 -0.030 0.000 0.904 271 N CB 0.427 38.872 38.487 -0.069 0.000 1.224 271 N HN 0.677 nan 8.380 nan 0.000 0.488 272 L N 1.184 122.401 121.223 -0.010 0.000 2.711 272 L HA 0.021 4.361 4.340 -0.000 0.000 0.242 272 L C 0.991 177.853 176.870 -0.013 0.000 1.153 272 L CA -0.068 54.766 54.840 -0.009 0.000 0.898 272 L CB -0.862 41.196 42.059 -0.001 0.000 1.044 272 L HN 0.421 nan 8.230 nan 0.000 0.437 273 S N 0.504 116.186 115.700 -0.030 0.000 2.558 273 S HA -0.066 4.404 4.470 -0.000 0.000 0.293 273 S C 0.430 175.013 174.600 -0.030 0.000 1.292 273 S CA -0.341 57.837 58.200 -0.037 0.000 1.063 273 S CB -0.088 63.050 63.200 -0.103 0.000 0.831 273 S HN 0.631 nan 8.310 nan 0.000 0.499 274 N N 2.873 121.565 118.700 -0.012 0.000 2.467 274 N HA -0.151 4.589 4.740 -0.000 0.000 0.294 274 N C -0.495 175.012 175.510 -0.005 0.000 1.361 274 N CA 0.434 53.480 53.050 -0.006 0.000 0.665 274 N CB -0.743 37.734 38.487 -0.017 0.000 0.939 274 N HN 0.812 nan 8.380 nan 0.000 0.520 275 N N 0.724 119.426 118.700 0.003 0.000 1.848 275 N HA 0.009 4.749 4.740 -0.000 0.000 0.236 275 N C -0.873 174.643 175.510 0.010 0.000 1.427 275 N CA -0.191 52.860 53.050 0.001 0.000 0.732 275 N CB 0.595 39.077 38.487 -0.009 0.000 1.067 275 N HN 0.426 nan 8.380 nan 0.000 0.540 276 R N 1.043 121.555 120.500 0.019 0.000 2.080 276 R HA -0.121 4.219 4.340 -0.000 0.000 0.362 276 R C -1.157 175.156 176.300 0.021 0.000 1.156 276 R CA 0.685 56.807 56.100 0.037 0.000 0.964 276 R CB -1.411 28.922 30.300 0.055 0.000 2.865 276 R HN 0.191 nan 8.270 nan 0.000 0.490 277 L N 4.204 125.428 121.223 0.002 0.000 2.376 277 L HA 0.313 4.653 4.340 -0.000 0.000 0.275 277 L C 1.090 177.934 176.870 -0.044 0.000 0.987 277 L CA -0.918 53.867 54.840 -0.092 0.000 0.828 277 L CB 1.104 43.109 42.059 -0.091 0.000 1.249 277 L HN 0.538 nan 8.230 nan 0.000 0.409 278 Y N 1.839 122.152 120.300 0.021 0.000 2.420 278 Y HA 0.194 4.744 4.550 -0.000 0.000 0.292 278 Y C 0.768 176.680 175.900 0.021 0.000 1.119 278 Y CA -0.585 57.527 58.100 0.019 0.000 1.229 278 Y CB -0.036 38.432 38.460 0.013 0.000 1.026 278 Y HN 0.517 nan 8.280 nan 0.000 0.554 279 R N 0.460 120.826 120.500 -0.223 0.000 2.513 279 R HA 0.478 4.818 4.340 -0.000 0.000 0.301 279 R C -0.596 175.637 176.300 -0.112 0.000 0.968 279 R CA -0.619 55.443 56.100 -0.064 0.000 0.872 279 R CB 1.362 31.669 30.300 0.011 0.000 1.177 279 R HN 0.257 nan 8.270 nan 0.000 0.444 280 L N 1.147 122.354 121.223 -0.026 0.000 2.341 280 L HA 0.001 4.341 4.340 -0.000 0.000 0.214 280 L C 1.072 177.936 176.870 -0.010 0.000 1.115 280 L CA 0.745 55.577 54.840 -0.012 0.000 0.820 280 L CB -0.190 41.889 42.059 0.034 0.000 0.944 280 L HN 0.778 nan 8.230 nan 0.000 0.452 281 D N 0.339 120.737 120.400 -0.002 0.000 2.393 281 D HA -0.198 4.442 4.640 -0.000 0.000 0.220 281 D C 1.585 177.881 176.300 -0.008 0.000 0.974 281 D CA 0.777 54.781 54.000 0.005 0.000 0.931 281 D CB 0.103 40.913 40.800 0.018 0.000 0.889 281 D HN 0.266 nan 8.370 nan 0.000 0.512 282 D N -0.232 120.148 120.400 -0.034 0.000 2.097 282 D HA -0.093 4.547 4.640 -0.000 0.000 0.197 282 D C 1.576 177.864 176.300 -0.021 0.000 0.984 282 D CA 0.771 54.749 54.000 -0.038 0.000 0.826 282 D CB -0.206 40.549 40.800 -0.075 0.000 0.973 282 D HN 0.470 nan 8.370 nan 0.000 0.460 283 M N -0.099 119.490 119.600 -0.019 0.000 3.057 283 M HA 0.299 4.779 4.480 -0.000 0.000 0.246 283 M C 1.159 177.466 176.300 0.010 0.000 1.289 283 M CA -0.007 55.290 55.300 -0.005 0.000 1.161 283 M CB 0.950 33.547 32.600 -0.004 0.000 1.302 283 M HN -0.339 nan 8.290 nan 0.000 0.483 284 S N 0.969 116.675 115.700 0.010 0.000 2.507 284 S HA -0.071 4.399 4.470 -0.000 0.000 0.235 284 S C 1.699 176.311 174.600 0.020 0.000 0.988 284 S CA 1.476 59.688 58.200 0.020 0.000 0.944 284 S CB -0.082 63.127 63.200 0.016 0.000 0.762 284 S HN 0.820 nan 8.310 nan 0.000 0.526 285 S N -0.230 115.478 115.700 0.013 0.000 2.557 285 S HA 0.222 4.692 4.470 -0.000 0.000 0.223 285 S C 1.275 175.881 174.600 0.009 0.000 0.969 285 S CA -0.307 57.899 58.200 0.010 0.000 0.927 285 S CB -0.153 63.050 63.200 0.004 0.000 0.806 285 S HN 0.386 nan 8.310 nan 0.000 0.489 286 I N 2.185 122.762 120.570 0.012 0.000 2.286 286 I HA -0.011 4.159 4.170 -0.000 0.000 0.248 286 I C 1.150 177.274 176.117 0.012 0.000 1.115 286 I CA 0.949 62.254 61.300 0.008 0.000 1.392 286 I CB -0.116 37.891 38.000 0.012 0.000 1.065 286 I HN 0.216 nan 8.210 nan 0.000 0.418 287 V N 2.758 122.687 119.914 0.024 0.000 3.070 287 V HA 0.010 4.130 4.120 -0.000 0.000 0.359 287 V C 0.972 177.078 176.094 0.020 0.000 1.438 287 V CA 0.544 62.861 62.300 0.029 0.000 1.571 287 V CB -1.291 30.561 31.823 0.048 0.000 1.246 287 V HN 0.542 nan 8.190 nan 0.000 0.463 288 Q N -0.551 119.255 119.800 0.011 0.000 2.273 288 Q HA 0.089 4.429 4.340 -0.000 0.000 0.167 288 Q C 1.534 177.534 176.000 0.000 0.000 0.686 288 Q CA -0.028 55.779 55.803 0.007 0.000 0.898 288 Q CB 0.270 29.012 28.738 0.007 0.000 1.202 288 Q HN 0.540 nan 8.270 nan 0.000 0.365 289 K N 1.018 121.416 120.400 -0.004 0.000 2.365 289 K HA 0.270 4.590 4.320 -0.000 0.000 0.197 289 K C 1.092 177.682 176.600 -0.017 0.000 1.042 289 K CA 0.919 57.199 56.287 -0.012 0.000 0.987 289 K CB 0.545 33.035 32.500 -0.016 0.000 0.779 289 K HN 0.034 nan 8.250 nan 0.000 0.484 290 A N 1.643 124.456 122.820 -0.012 0.000 2.749 290 A HA 0.286 4.606 4.320 -0.000 0.000 0.299 290 A C -1.981 175.599 177.584 -0.008 0.000 1.105 290 A CA -1.088 50.940 52.037 -0.015 0.000 0.987 290 A CB 0.115 19.105 19.000 -0.017 0.000 1.180 290 A HN -0.063 nan 8.150 nan 0.000 0.528 291 P HA -0.300 nan 4.420 nan 0.000 0.230 291 P C 1.017 178.318 177.300 0.001 0.000 1.124 291 P CA 1.959 65.060 63.100 0.001 0.000 0.985 291 P CB 0.087 31.788 31.700 0.001 0.000 0.774 292 N N -1.109 117.591 118.700 -0.001 0.000 2.185 292 N HA 0.168 4.908 4.740 -0.000 0.000 0.243 292 N C 0.384 175.890 175.510 -0.008 0.000 1.276 292 N CA -0.040 53.009 53.050 -0.002 0.000 0.941 292 N CB -1.181 37.308 38.487 0.003 0.000 1.129 292 N HN 0.011 nan 8.380 nan 0.000 0.417 293 L N 0.322 121.543 121.223 -0.005 0.000 1.435 293 L HA -0.221 4.119 4.340 -0.000 0.000 0.394 293 L C -0.409 176.442 176.870 -0.031 0.000 1.004 293 L CA 0.616 55.451 54.840 -0.009 0.000 1.225 293 L CB -0.713 41.339 42.059 -0.012 0.000 0.571 293 L HN 0.781 nan 8.230 nan 0.000 0.324 294 K N 5.146 125.527 120.400 -0.031 0.000 3.099 294 K HA 0.570 4.890 4.320 -0.000 0.000 0.197 294 K C -0.600 175.963 176.600 -0.061 0.000 1.114 294 K CA -0.260 55.989 56.287 -0.064 0.000 1.024 294 K CB 0.294 32.761 32.500 -0.054 0.000 0.711 294 K HN 0.591 nan 8.250 nan 0.000 0.432 295 I N 1.282 121.834 120.570 -0.031 0.000 2.571 295 I HA 0.321 4.491 4.170 -0.000 0.000 0.286 295 I C -1.730 174.418 176.117 0.051 0.000 1.134 295 I CA -1.062 60.253 61.300 0.024 0.000 1.052 295 I CB 2.033 40.084 38.000 0.086 0.000 1.237 295 I HN 0.035 nan 8.210 nan 0.000 0.435 296 L N 5.986 127.251 121.223 0.071 0.000 2.381 296 L HA 0.497 4.837 4.340 -0.000 0.000 0.274 296 L C -0.812 176.223 176.870 0.276 0.000 0.988 296 L CA -0.146 54.752 54.840 0.097 0.000 0.824 296 L CB 1.869 43.926 42.059 -0.003 0.000 1.263 296 L HN 0.603 nan 8.230 nan 0.000 0.410 297 N N 4.382 123.217 118.700 0.224 0.000 2.696 297 N HA 0.349 5.089 4.740 -0.000 0.000 0.246 297 N C 0.088 175.653 175.510 0.091 0.000 1.057 297 N CA -0.306 52.867 53.050 0.205 0.000 0.867 297 N CB 0.655 39.010 38.487 -0.220 0.000 1.141 297 N HN 0.712 nan 8.380 nan 0.000 0.517 298 L N 1.726 123.040 121.223 0.151 0.000 2.607 298 L HA 0.178 4.518 4.340 -0.000 0.000 0.228 298 L C 0.845 177.773 176.870 0.096 0.000 1.123 298 L CA -0.259 54.642 54.840 0.101 0.000 0.890 298 L CB -0.226 41.903 42.059 0.117 0.000 1.103 298 L HN 0.495 nan 8.230 nan 0.000 0.468 299 S N 0.503 116.278 115.700 0.125 0.000 2.642 299 S HA 0.169 4.639 4.470 -0.000 0.000 0.308 299 S C 1.319 175.949 174.600 0.049 0.000 1.255 299 S CA 0.366 58.632 58.200 0.109 0.000 1.057 299 S CB 0.632 63.891 63.200 0.098 0.000 0.785 299 S HN 0.611 nan 8.310 nan 0.000 0.500 300 G N 3.610 112.445 108.800 0.058 0.000 2.345 300 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 300 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 300 G C 0.314 175.239 174.900 0.041 0.000 1.058 300 G CA -0.002 45.121 45.100 0.037 0.000 0.632 300 G HN 0.793 nan 8.290 nan 0.000 0.508 301 N N 1.099 119.825 118.700 0.045 0.000 2.178 301 N HA 0.210 4.950 4.740 -0.000 0.000 0.222 301 N C -0.005 175.539 175.510 0.057 0.000 1.350 301 N CA 0.672 53.749 53.050 0.045 0.000 0.874 301 N CB 0.080 38.592 38.487 0.042 0.000 1.086 301 N HN 0.326 nan 8.380 nan 0.000 0.452 302 E N 1.105 121.345 120.200 0.067 0.000 3.659 302 E HA 0.258 4.607 4.350 -0.000 0.000 0.217 302 E C -0.467 176.187 176.600 0.091 0.000 1.141 302 E CA -0.334 56.112 56.400 0.077 0.000 1.340 302 E CB -0.185 29.566 29.700 0.084 0.000 1.295 302 E HN 0.337 nan 8.360 nan 0.000 0.434 303 L N 1.070 122.341 121.223 0.080 0.000 2.453 303 L HA 0.080 4.420 4.340 -0.000 0.000 0.272 303 L C 1.737 178.647 176.870 0.066 0.000 1.182 303 L CA 0.150 55.038 54.840 0.081 0.000 0.858 303 L CB 0.789 42.897 42.059 0.080 0.000 1.120 303 L HN -0.113 nan 8.230 nan 0.000 0.474 304 K N 0.501 120.939 120.400 0.063 0.000 2.244 304 K HA 0.186 4.506 4.320 -0.000 0.000 0.200 304 K C 0.346 176.952 176.600 0.009 0.000 1.052 304 K CA 0.414 56.722 56.287 0.034 0.000 0.980 304 K CB 0.643 33.162 32.500 0.032 0.000 0.838 304 K HN 0.526 nan 8.250 nan 0.000 0.481 305 S N 0.954 116.664 115.700 0.017 0.000 2.502 305 S HA 0.118 4.588 4.470 -0.000 0.000 0.304 305 S C 0.279 174.893 174.600 0.024 0.000 1.097 305 S CA -0.534 57.663 58.200 -0.004 0.000 1.045 305 S CB 1.447 64.641 63.200 -0.011 0.000 1.019 305 S HN 0.237 nan 8.310 nan 0.000 0.481 306 E N 3.146 123.363 120.200 0.027 0.000 2.501 306 E HA -0.185 4.164 4.350 -0.000 0.000 0.203 306 E C 1.133 177.781 176.600 0.081 0.000 1.072 306 E CA 1.041 57.512 56.400 0.118 0.000 0.885 306 E CB -0.393 29.489 29.700 0.302 0.000 0.813 306 E HN 0.657 nan 8.360 nan 0.000 0.556 307 R N -0.241 120.281 120.500 0.036 0.000 2.362 307 R HA 0.222 4.562 4.340 -0.000 0.000 0.227 307 R C 1.303 177.613 176.300 0.018 0.000 0.905 307 R CA -0.113 55.998 56.100 0.018 0.000 1.067 307 R CB 0.125 30.427 30.300 0.003 0.000 1.078 307 R HN -0.063 nan 8.270 nan 0.000 0.516 308 E N 1.163 121.384 120.200 0.035 0.000 2.512 308 E HA 0.053 4.403 4.350 -0.000 0.000 0.195 308 E C 1.095 177.721 176.600 0.043 0.000 1.083 308 E CA 0.259 56.684 56.400 0.042 0.000 0.873 308 E CB 0.202 29.935 29.700 0.056 0.000 0.897 308 E HN 0.494 nan 8.360 nan 0.000 0.514 309 L N -0.139 121.099 121.223 0.024 0.000 2.202 309 L HA -0.010 4.330 4.340 -0.000 0.000 0.205 309 L C 1.647 178.492 176.870 -0.043 0.000 1.083 309 L CA 0.433 55.276 54.840 0.005 0.000 0.790 309 L CB -0.073 41.947 42.059 -0.064 0.000 0.942 309 L HN -0.101 nan 8.230 nan 0.000 0.452 310 D N 0.905 121.269 120.400 -0.060 0.000 2.417 310 D HA -0.155 4.485 4.640 -0.000 0.000 0.225 310 D C 1.582 177.875 176.300 -0.011 0.000 0.983 310 D CA 0.772 54.739 54.000 -0.055 0.000 0.949 310 D CB 0.114 40.891 40.800 -0.038 0.000 0.879 310 D HN 0.337 nan 8.370 nan 0.000 0.520 311 K N 0.485 120.893 120.400 0.013 0.000 2.243 311 K HA 0.019 4.339 4.320 -0.000 0.000 0.201 311 K C 2.033 178.663 176.600 0.050 0.000 1.051 311 K CA 0.415 56.720 56.287 0.030 0.000 0.970 311 K CB 0.354 32.874 32.500 0.033 0.000 0.755 311 K HN 0.407 nan 8.250 nan 0.000 0.465 312 I N -1.501 119.119 120.570 0.083 0.000 4.147 312 I HA 0.172 4.342 4.170 -0.000 0.000 0.329 312 I C 1.409 177.648 176.117 0.203 0.000 1.424 312 I CA -0.327 61.054 61.300 0.136 0.000 1.127 312 I CB 0.186 38.295 38.000 0.182 0.000 1.128 312 I HN -0.128 nan 8.210 nan 0.000 0.417 313 K N 2.054 122.516 120.400 0.102 0.000 2.520 313 K HA -0.105 4.215 4.320 -0.000 0.000 0.198 313 K C 1.591 178.295 176.600 0.174 0.000 1.045 313 K CA 1.651 57.976 56.287 0.063 0.000 0.934 313 K CB -0.548 31.895 32.500 -0.095 0.000 0.766 313 K HN 0.476 nan 8.250 nan 0.000 0.483 314 G N 2.841 111.729 108.800 0.146 0.000 2.434 314 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.214 314 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.214 314 G C 0.952 175.925 174.900 0.123 0.000 1.202 314 G CA 0.653 45.819 45.100 0.111 0.000 0.788 314 G HN 0.438 nan 8.290 nan 0.000 0.539 315 L N -0.874 120.421 121.223 0.121 0.000 2.485 315 L HA 0.340 4.679 4.340 -0.000 0.000 0.275 315 L C -0.107 176.794 176.870 0.051 0.000 1.207 315 L CA -0.058 54.818 54.840 0.060 0.000 0.855 315 L CB 0.536 42.606 42.059 0.019 0.000 1.114 315 L HN -0.036 nan 8.230 nan 0.000 0.485 316 K N 4.950 125.355 120.400 0.009 0.000 3.165 316 K HA 0.263 4.583 4.320 -0.000 0.000 0.259 316 K C -0.355 176.190 176.600 -0.090 0.000 1.282 316 K CA -0.489 55.796 56.287 -0.004 0.000 1.259 316 K CB -0.309 32.200 32.500 0.014 0.000 1.546 316 K HN 0.560 nan 8.250 nan 0.000 0.384 317 L N -1.117 119.968 121.223 -0.231 0.000 2.482 317 L HA 0.059 4.399 4.340 -0.000 0.000 0.273 317 L C 0.920 177.652 176.870 -0.231 0.000 1.228 317 L CA 0.343 55.022 54.840 -0.268 0.000 0.827 317 L CB 0.209 42.022 42.059 -0.409 0.000 1.099 317 L HN 0.328 nan 8.230 nan 0.000 0.494 318 E N -1.533 118.569 120.200 -0.163 0.000 2.641 318 E HA 0.276 4.626 4.350 -0.000 0.000 0.224 318 E C -0.396 176.118 176.600 -0.145 0.000 0.951 318 E CA -0.310 56.015 56.400 -0.125 0.000 1.102 318 E CB 0.574 30.228 29.700 -0.077 0.000 1.091 318 E HN 0.765 nan 8.360 nan 0.000 0.507 319 E N 1.199 121.302 120.200 -0.163 0.000 2.283 319 E HA 0.465 4.815 4.350 -0.000 0.000 0.258 319 E C -2.118 174.365 176.600 -0.194 0.000 0.893 319 E CA -0.655 55.635 56.400 -0.184 0.000 0.798 319 E CB 1.732 31.384 29.700 -0.080 0.000 1.242 319 E HN 0.142 nan 8.360 nan 0.000 0.414 320 L N 4.449 125.495 121.223 -0.296 0.000 2.431 320 L HA 0.655 4.995 4.340 -0.000 0.000 0.266 320 L C -2.056 174.674 176.870 -0.232 0.000 0.978 320 L CA -0.315 54.426 54.840 -0.164 0.000 0.822 320 L CB 1.063 43.058 42.059 -0.106 0.000 1.310 320 L HN 0.473 nan 8.230 nan 0.000 0.409 321 W N 6.182 127.479 121.300 -0.005 0.000 2.471 321 W HA 0.592 5.252 4.660 -0.000 0.000 0.318 321 W C 0.006 176.556 176.519 0.052 0.000 1.034 321 W CA -0.418 56.932 57.345 0.010 0.000 1.224 321 W CB 1.193 30.656 29.460 0.005 0.000 1.335 321 W HN 0.286 nan 8.180 nan 0.000 0.452 322 L N 2.328 123.711 121.223 0.267 0.000 2.906 322 L HA 0.075 4.415 4.340 -0.000 0.000 0.255 322 L C 0.974 177.986 176.870 0.237 0.000 1.166 322 L CA -0.170 54.822 54.840 0.254 0.000 0.977 322 L CB 0.065 42.317 42.059 0.322 0.000 1.313 322 L HN 0.472 nan 8.230 nan 0.000 0.549 323 D N 3.073 123.619 120.400 0.244 0.000 3.757 323 D HA -0.085 4.554 4.640 -0.000 0.000 0.272 323 D C 0.599 176.988 176.300 0.147 0.000 1.541 323 D CA 1.319 55.440 54.000 0.202 0.000 1.161 323 D CB 0.021 40.968 40.800 0.245 0.000 1.224 323 D HN 0.471 nan 8.370 nan 0.000 0.658 324 G N 3.280 112.162 108.800 0.138 0.000 2.894 324 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.263 324 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.263 324 G C -0.573 174.380 174.900 0.087 0.000 1.013 324 G CA -0.326 44.833 45.100 0.099 0.000 1.226 324 G HN 0.684 nan 8.290 nan 0.000 0.563 325 N N 0.423 119.171 118.700 0.080 0.000 2.554 325 N HA 0.418 5.158 4.740 -0.000 0.000 0.271 325 N C 1.345 176.874 175.510 0.032 0.000 1.081 325 N CA -0.301 52.787 53.050 0.062 0.000 0.994 325 N CB 1.432 39.969 38.487 0.083 0.000 1.641 325 N HN 0.793 nan 8.380 nan 0.000 0.511 326 S N 2.166 117.879 115.700 0.021 0.000 2.469 326 S HA -0.383 4.087 4.470 -0.000 0.000 0.309 326 S C 1.968 176.550 174.600 -0.030 0.000 1.209 326 S CA 2.431 60.629 58.200 -0.003 0.000 1.281 326 S CB -1.032 62.166 63.200 -0.005 0.000 1.265 326 S HN 0.615 nan 8.310 nan 0.000 0.452 327 L N 1.792 122.997 121.223 -0.030 0.000 2.034 327 L HA -0.102 4.238 4.340 -0.000 0.000 0.217 327 L C 2.359 179.179 176.870 -0.083 0.000 1.077 327 L CA 2.658 57.465 54.840 -0.055 0.000 0.769 327 L CB -1.913 40.154 42.059 0.013 0.000 0.890 327 L HN 0.559 nan 8.230 nan 0.000 0.435 328 S N -1.033 114.581 115.700 -0.142 0.000 2.512 328 S HA -0.210 4.260 4.470 -0.000 0.000 0.253 328 S C 1.371 175.899 174.600 -0.119 0.000 0.984 328 S CA 1.616 59.621 58.200 -0.325 0.000 0.962 328 S CB -0.792 62.395 63.200 -0.021 0.000 0.747 328 S HN 0.775 nan 8.310 nan 0.000 0.525 329 D N -0.361 120.009 120.400 -0.050 0.000 2.474 329 D HA 0.079 4.719 4.640 -0.000 0.000 0.213 329 D C 1.460 177.721 176.300 -0.065 0.000 1.120 329 D CA 0.802 54.792 54.000 -0.016 0.000 0.836 329 D CB 0.220 41.014 40.800 -0.010 0.000 1.019 329 D HN 0.618 nan 8.370 nan 0.000 0.507 330 T N -1.560 112.888 114.554 -0.177 0.000 3.160 330 T HA 0.078 4.428 4.350 -0.000 0.000 0.257 330 T C 0.446 174.836 174.700 -0.516 0.000 1.147 330 T CA 0.009 61.900 62.100 -0.348 0.000 1.064 330 T CB -0.493 68.080 68.868 -0.492 0.000 0.949 330 T HN -0.154 nan 8.240 nan 0.000 0.526 331 F N 0.256 120.144 119.950 -0.104 0.000 2.507 331 F HA 0.607 5.134 4.527 -0.000 0.000 0.327 331 F C 1.419 177.207 175.800 -0.019 0.000 1.068 331 F CA -1.598 56.368 58.000 -0.057 0.000 0.965 331 F CB 1.886 40.848 39.000 -0.063 0.000 1.192 331 F HN -0.247 nan 8.300 nan 0.000 0.476 332 R N 0.089 120.699 120.500 0.183 0.000 2.223 332 R HA 0.070 4.410 4.340 -0.000 0.000 0.198 332 R C -1.021 175.351 176.300 0.120 0.000 0.984 332 R CA 0.568 56.736 56.100 0.113 0.000 1.018 332 R CB 0.143 30.486 30.300 0.071 0.000 0.945 332 R HN 0.810 nan 8.270 nan 0.000 0.479 333 D N -1.551 118.939 120.400 0.150 0.000 2.934 333 D HA 0.030 4.670 4.640 -0.000 0.000 0.230 333 D C 0.161 176.533 176.300 0.120 0.000 1.204 333 D CA -0.692 53.377 54.000 0.114 0.000 0.873 333 D CB 1.236 42.084 40.800 0.081 0.000 1.645 333 D HN -0.317 nan 8.370 nan 0.000 0.502 334 Q N 1.192 121.051 119.800 0.099 0.000 2.182 334 Q HA -0.282 4.058 4.340 -0.000 0.000 0.213 334 Q C 1.606 177.612 176.000 0.010 0.000 1.000 334 Q CA 2.091 57.931 55.803 0.061 0.000 0.889 334 Q CB -0.449 28.297 28.738 0.014 0.000 0.932 334 Q HN 0.680 nan 8.270 nan 0.000 0.415 335 S N -0.902 114.810 115.700 0.020 0.000 2.393 335 S HA -0.234 4.236 4.470 -0.000 0.000 0.235 335 S C 1.830 176.429 174.600 -0.002 0.000 1.061 335 S CA 2.464 60.668 58.200 0.008 0.000 1.129 335 S CB -0.293 62.925 63.200 0.029 0.000 1.011 335 S HN 0.620 nan 8.310 nan 0.000 0.436 336 T N 0.561 115.134 114.554 0.032 0.000 2.896 336 T HA -0.008 4.342 4.350 -0.000 0.000 0.263 336 T C 1.566 176.178 174.700 -0.147 0.000 1.050 336 T CA 1.045 63.158 62.100 0.023 0.000 1.140 336 T CB -0.540 68.419 68.868 0.153 0.000 0.877 336 T HN 0.538 nan 8.240 nan 0.000 0.457 337 Y N 2.718 122.747 120.300 -0.452 0.000 2.193 337 Y HA -0.144 4.406 4.550 -0.000 0.000 0.285 337 Y C 1.824 177.411 175.900 -0.522 0.000 1.166 337 Y CA 0.525 58.082 58.100 -0.905 0.000 1.181 337 Y CB -0.915 37.237 38.460 -0.514 0.000 0.976 337 Y HN 0.273 nan 8.280 nan 0.000 0.520 338 I N -0.118 120.317 120.570 -0.224 0.000 2.286 338 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 338 I C 2.291 178.331 176.117 -0.129 0.000 1.104 338 I CA 1.520 62.681 61.300 -0.231 0.000 1.397 338 I CB -0.829 37.060 38.000 -0.185 0.000 1.072 338 I HN 0.148 nan 8.210 nan 0.000 0.417 339 S N 0.920 116.569 115.700 -0.085 0.000 2.603 339 S HA 0.211 4.681 4.470 -0.000 0.000 0.229 339 S C 1.673 176.256 174.600 -0.028 0.000 0.972 339 S CA 0.446 58.625 58.200 -0.035 0.000 0.935 339 S CB -0.101 63.098 63.200 -0.000 0.000 0.769 339 S HN 0.437 nan 8.310 nan 0.000 0.536 340 A N 2.292 125.067 122.820 -0.076 0.000 1.944 340 A HA 0.342 4.662 4.320 -0.000 0.000 0.209 340 A C 1.794 179.363 177.584 -0.024 0.000 1.328 340 A CA 0.494 52.504 52.037 -0.046 0.000 0.693 340 A CB -0.639 18.246 19.000 -0.192 0.000 0.994 340 A HN 0.481 nan 8.150 nan 0.000 0.485 341 I N -0.218 120.345 120.570 -0.012 0.000 2.700 341 I HA -0.041 4.128 4.170 -0.000 0.000 0.261 341 I C 2.075 178.211 176.117 0.031 0.000 1.219 341 I CA 1.353 62.681 61.300 0.048 0.000 1.463 341 I CB -0.605 37.457 38.000 0.104 0.000 1.092 341 I HN 0.169 nan 8.210 nan 0.000 0.452 342 R N 1.125 121.627 120.500 0.003 0.000 2.127 342 R HA -0.036 4.304 4.340 -0.000 0.000 0.217 342 R C 2.178 178.470 176.300 -0.013 0.000 1.074 342 R CA 0.680 56.796 56.100 0.027 0.000 0.991 342 R CB -0.231 30.072 30.300 0.004 0.000 0.895 342 R HN 0.438 nan 8.270 nan 0.000 0.450 343 E N -0.029 120.148 120.200 -0.039 0.000 2.233 343 E HA -0.241 4.109 4.350 -0.000 0.000 0.199 343 E C 1.303 177.841 176.600 -0.104 0.000 1.004 343 E CA 1.532 57.905 56.400 -0.044 0.000 0.819 343 E CB 0.172 29.858 29.700 -0.023 0.000 0.738 343 E HN 0.282 nan 8.360 nan 0.000 0.478 344 R N -1.690 118.663 120.500 -0.244 0.000 2.279 344 R HA 0.193 4.533 4.340 -0.000 0.000 0.195 344 R C -0.176 175.899 176.300 -0.374 0.000 0.905 344 R CA 0.018 55.869 56.100 -0.416 0.000 1.044 344 R CB 0.636 30.496 30.300 -0.734 0.000 1.056 344 R HN 0.004 nan 8.270 nan 0.000 0.535 345 F N 1.100 121.054 119.950 0.006 0.000 2.532 345 F HA 0.333 4.860 4.527 -0.000 0.000 0.365 345 F C -1.893 173.897 175.800 -0.015 0.000 1.112 345 F CA -2.634 55.363 58.000 -0.006 0.000 1.082 345 F CB 2.104 41.096 39.000 -0.013 0.000 1.319 345 F HN -0.192 nan 8.300 nan 0.000 0.457 346 P HA -0.086 nan 4.420 nan 0.000 0.218 346 P C 0.533 177.863 177.300 0.051 0.000 1.152 346 P CA 1.147 64.292 63.100 0.075 0.000 0.826 346 P CB 0.223 31.956 31.700 0.056 0.000 0.790 347 K N -0.297 120.134 120.400 0.051 0.000 2.665 347 K HA 0.114 4.434 4.320 -0.000 0.000 0.214 347 K C 0.158 176.753 176.600 -0.007 0.000 1.032 347 K CA -0.402 55.893 56.287 0.013 0.000 1.198 347 K CB -0.785 31.718 32.500 0.005 0.000 0.941 347 K HN 0.088 nan 8.250 nan 0.000 0.491 348 L N 1.027 122.255 121.223 0.008 0.000 2.410 348 L HA 0.038 4.378 4.340 -0.000 0.000 0.273 348 L C 0.368 177.201 176.870 -0.062 0.000 1.152 348 L CA 0.545 55.368 54.840 -0.029 0.000 0.855 348 L CB 0.504 42.564 42.059 0.002 0.000 1.129 348 L HN 0.184 nan 8.230 nan 0.000 0.463 349 L N 3.913 125.081 121.223 -0.091 0.000 2.948 349 L HA 0.412 4.752 4.340 -0.000 0.000 0.259 349 L C 0.463 177.258 176.870 -0.125 0.000 1.136 349 L CA -0.200 54.585 54.840 -0.092 0.000 0.959 349 L CB 0.139 42.154 42.059 -0.073 0.000 1.370 349 L HN 0.467 nan 8.230 nan 0.000 0.552 350 R N 1.308 121.703 120.500 -0.175 0.000 2.483 350 R HA 0.560 4.900 4.340 -0.000 0.000 0.303 350 R C -1.764 174.322 176.300 -0.357 0.000 0.987 350 R CA -0.607 55.342 56.100 -0.251 0.000 0.881 350 R CB 2.325 32.462 30.300 -0.272 0.000 1.177 350 R HN -0.121 nan 8.270 nan 0.000 0.451 351 L N 3.583 124.590 121.223 -0.360 0.000 2.341 351 L HA 0.386 4.726 4.340 -0.000 0.000 0.278 351 L C -0.073 176.498 176.870 -0.498 0.000 1.005 351 L CA 0.261 54.847 54.840 -0.422 0.000 0.818 351 L CB 1.495 43.318 42.059 -0.392 0.000 1.259 351 L HN 0.698 nan 8.230 nan 0.000 0.418 352 D N 3.951 124.053 120.400 -0.497 0.000 2.997 352 D HA -0.250 4.390 4.640 -0.000 0.000 0.226 352 D C 0.979 177.052 176.300 -0.379 0.000 1.189 352 D CA 1.628 55.445 54.000 -0.305 0.000 0.834 352 D CB -0.784 39.870 40.800 -0.243 0.000 1.105 352 D HN 1.218 nan 8.370 nan 0.000 0.415 353 G N -1.101 107.162 108.800 -0.896 0.000 2.659 353 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.202 353 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.202 353 G C 0.146 174.965 174.900 -0.136 0.000 1.186 353 G CA 0.049 44.804 45.100 -0.575 0.000 0.783 353 G HN 0.569 nan 8.290 nan 0.000 0.521 354 H N 1.972 120.915 119.070 -0.212 0.000 2.871 354 H HA 0.401 4.957 4.556 -0.000 0.000 0.355 354 H C 0.197 175.418 175.328 -0.179 0.000 1.092 354 H CA -0.020 55.940 56.048 -0.146 0.000 1.420 354 H CB 0.651 30.344 29.762 -0.114 0.000 1.400 354 H HN 0.373 nan 8.280 nan 0.000 0.604 355 E N 1.603 121.795 120.200 -0.013 0.000 2.383 355 E HA 0.168 4.518 4.350 -0.000 0.000 0.264 355 E C -0.506 176.059 176.600 -0.057 0.000 1.050 355 E CA -0.150 56.214 56.400 -0.060 0.000 0.896 355 E CB 0.674 30.343 29.700 -0.052 0.000 0.982 355 E HN 0.277 nan 8.360 nan 0.000 0.424 356 L N 4.162 125.336 121.223 -0.083 0.000 2.329 356 L HA 0.439 4.779 4.340 -0.000 0.000 0.279 356 L C -2.153 174.677 176.870 -0.067 0.000 1.014 356 L CA -2.346 52.444 54.840 -0.083 0.000 0.814 356 L CB 1.677 43.668 42.059 -0.114 0.000 1.257 356 L HN 0.351 nan 8.230 nan 0.000 0.424 357 P HA 0.095 nan 4.420 nan 0.000 0.264 357 P C -2.357 174.910 177.300 -0.055 0.000 1.193 357 P CA -0.579 62.490 63.100 -0.052 0.000 0.763 357 P CB -0.049 31.623 31.700 -0.047 0.000 0.810 358 P HA 0.078 nan 4.420 nan 0.000 0.269 358 P C -2.315 174.950 177.300 -0.058 0.000 1.211 358 P CA -0.702 62.367 63.100 -0.053 0.000 0.781 358 P CB -0.885 30.785 31.700 -0.051 0.000 0.877 359 P HA 0.122 nan 4.420 nan 0.000 0.267 359 P C 0.311 177.554 177.300 -0.095 0.000 1.209 359 P CA 0.442 63.506 63.100 -0.059 0.000 0.763 359 P CB 0.123 31.798 31.700 -0.041 0.000 0.816 360 I N 1.431 121.923 120.570 -0.130 0.000 3.728 360 I HA 0.044 4.214 4.170 -0.000 0.000 0.307 360 I C 0.965 176.861 176.117 -0.370 0.000 1.276 360 I CA -0.169 60.998 61.300 -0.220 0.000 1.285 360 I CB -0.408 37.462 38.000 -0.217 0.000 1.038 360 I HN 0.374 nan 8.210 nan 0.000 0.445 361 A N 1.703 124.379 122.820 -0.241 0.000 2.611 361 A HA -0.134 4.186 4.320 -0.000 0.000 0.239 361 A C -0.008 177.411 177.584 -0.276 0.000 0.995 361 A CA 0.764 52.692 52.037 -0.181 0.000 0.813 361 A CB -0.439 18.546 19.000 -0.026 0.000 0.880 361 A HN 0.263 nan 8.150 nan 0.000 0.481 362 F N 0.394 120.344 119.950 -0.000 0.000 2.284 362 F HA 0.392 4.919 4.527 -0.000 0.000 0.297 362 F C 1.542 177.343 175.800 0.001 0.000 1.215 362 F CA 0.195 58.195 58.000 0.000 0.000 1.120 362 F CB 0.188 39.188 39.000 0.001 0.000 1.426 362 F HN 0.715 nan 8.300 nan 0.000 0.514 363 D N -0.400 120.116 120.400 0.194 0.000 3.012 363 D HA -0.177 4.463 4.640 -0.000 0.000 0.222 363 D C 0.082 176.417 176.300 0.058 0.000 1.167 363 D CA 0.547 54.609 54.000 0.105 0.000 0.854 363 D CB -0.911 39.947 40.800 0.097 0.000 1.107 363 D HN 0.287 nan 8.370 nan 0.000 0.421 364 V N 1.373 121.309 119.914 0.038 0.000 2.915 364 V HA 0.067 4.186 4.120 -0.000 0.000 0.364 364 V C 1.062 177.159 176.094 0.004 0.000 1.354 364 V CA 0.266 62.573 62.300 0.011 0.000 1.213 364 V CB 0.634 32.451 31.823 -0.010 0.000 1.268 364 V HN 0.191 nan 8.190 nan 0.000 0.557 365 E N 0.302 120.512 120.200 0.016 0.000 2.335 365 E HA 0.403 4.753 4.350 -0.000 0.000 0.191 365 E C 0.211 176.818 176.600 0.011 0.000 1.077 365 E CA 0.329 56.736 56.400 0.012 0.000 1.010 365 E CB 0.797 30.511 29.700 0.023 0.000 1.141 365 E HN 0.565 nan 8.360 nan 0.000 0.452 366 A N 1.183 124.008 122.820 0.009 0.000 2.504 366 A HA 0.714 5.034 4.320 -0.000 0.000 0.285 366 A C -2.397 175.190 177.584 0.004 0.000 1.261 366 A CA -1.271 50.771 52.037 0.008 0.000 0.741 366 A CB -0.060 18.947 19.000 0.012 0.000 1.327 366 A HN 0.117 nan 8.150 nan 0.000 0.441 367 P HA 0.000 nan 4.420 nan 0.000 0.216 367 P CA 0.000 63.101 63.100 0.002 0.000 0.800 367 P CB 0.000 31.702 31.700 0.003 0.000 0.726