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 3p7h_1_C DATA FIRST_RESID 198 DATA SEQUENCE GWKYFKGNFY YFSLIPKTWY SAEQFcVSRN SHLTSVTSES EQEFLYKTAG DATA SEQUENCE GLIYWIGLTK AGXEGDWSWV DDTPFNKVQS VRFWIPGEPN NAGNNEHcGN DATA SEQUENCE IKAPSLQAWN DAPcDKTFLF IcKRPYVPXX XXXW 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 198 G HA2 0.000 nan 3.960 nan 0.000 0.244 198 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 198 G C 0.000 175.105 174.900 0.342 0.000 0.946 198 G CA 0.000 45.272 45.100 0.286 0.000 0.502 199 W N 1.362 122.864 121.300 0.336 0.000 2.376 199 W HA 0.685 5.341 4.660 -0.006 0.000 0.322 199 W C 0.468 177.293 176.519 0.510 0.000 1.160 199 W CA -0.578 57.040 57.345 0.454 0.000 1.218 199 W CB 1.219 30.892 29.460 0.356 0.000 1.205 199 W HN -0.074 nan 8.180 nan 0.000 0.559 200 K N 2.182 123.052 120.400 0.783 0.000 2.164 200 K HA 0.343 4.658 4.320 -0.008 0.000 0.258 200 K C -1.389 175.634 176.600 0.706 0.000 0.951 200 K CA -1.092 55.578 56.287 0.639 0.000 0.844 200 K CB 1.646 34.453 32.500 0.511 0.000 1.099 200 K HN 0.376 nan 8.250 nan 0.000 0.435 201 Y N 2.932 123.406 120.300 0.290 0.000 2.328 201 Y HA 0.469 5.013 4.550 -0.010 0.000 0.337 201 Y C -1.523 174.343 175.900 -0.057 0.000 1.008 201 Y CA -1.124 56.937 58.100 -0.066 0.000 1.129 201 Y CB 0.659 38.912 38.460 -0.345 0.000 1.185 201 Y HN 0.542 nan 8.280 nan 0.000 0.476 202 F N 6.476 125.847 119.950 -0.965 0.000 2.653 202 F HA 0.356 4.881 4.527 -0.005 0.000 0.327 202 F C -0.600 174.689 175.800 -0.852 0.000 1.195 202 F CA -1.294 56.105 58.000 -1.001 0.000 0.993 202 F CB 0.985 39.046 39.000 -1.565 0.000 1.259 202 F HN 0.619 nan 8.300 nan 0.000 0.478 203 K N 5.004 124.596 120.400 -1.347 0.000 3.730 203 K HA -0.188 4.127 4.320 -0.008 0.000 0.276 203 K C 0.896 177.160 176.600 -0.559 0.000 0.904 203 K CA 0.988 56.723 56.287 -0.919 0.000 0.741 203 K CB -1.521 30.344 32.500 -1.057 0.000 1.542 203 K HN 1.449 nan 8.250 nan 0.000 0.446 204 G N -0.424 108.053 108.800 -0.539 0.000 2.179 204 G HA2 -0.298 3.657 3.960 -0.008 0.000 0.260 204 G HA3 -0.298 3.657 3.960 -0.008 0.000 0.260 204 G C -0.158 174.697 174.900 -0.075 0.000 0.977 204 G CA 0.327 45.360 45.100 -0.111 0.000 0.641 204 G HN 0.503 nan 8.290 nan 0.000 0.533 205 N N -0.605 117.924 118.700 -0.285 0.000 2.240 205 N HA 0.662 5.397 4.740 -0.008 0.000 0.302 205 N C -1.096 174.303 175.510 -0.185 0.000 1.106 205 N CA -0.460 52.496 53.050 -0.157 0.000 0.778 205 N CB 1.421 39.785 38.487 -0.204 0.000 1.431 205 N HN 0.002 nan 8.380 nan 0.000 0.479 206 F N 1.127 121.136 119.950 0.097 0.000 2.399 206 F HA 0.450 4.972 4.527 -0.009 0.000 0.328 206 F C -0.221 175.766 175.800 0.312 0.000 1.084 206 F CA -0.244 57.968 58.000 0.353 0.000 1.053 206 F CB 0.845 40.046 39.000 0.334 0.000 1.209 206 F HN 0.318 nan 8.300 nan 0.000 0.502 207 Y N 1.058 121.894 120.300 0.892 0.000 2.442 207 Y HA 0.381 4.926 4.550 -0.009 0.000 0.344 207 Y C -1.289 174.886 175.900 0.457 0.000 0.976 207 Y CA -1.155 57.328 58.100 0.639 0.000 1.040 207 Y CB 1.743 40.581 38.460 0.630 0.000 1.228 207 Y HN 0.464 nan 8.280 nan 0.000 0.451 208 Y N 3.518 123.780 120.300 -0.063 0.000 2.328 208 Y HA 0.572 5.117 4.550 -0.009 0.000 0.336 208 Y C -1.799 173.910 175.900 -0.318 0.000 0.960 208 Y CA -1.828 55.983 58.100 -0.482 0.000 1.134 208 Y CB 0.694 38.342 38.460 -1.354 0.000 1.166 208 Y HN 0.545 nan 8.280 nan 0.000 0.464 209 F N 5.153 124.625 119.950 -0.797 0.000 2.332 209 F HA 0.301 4.823 4.527 -0.009 0.000 0.368 209 F C 0.621 175.895 175.800 -0.877 0.000 1.110 209 F CA -0.710 56.902 58.000 -0.647 0.000 1.087 209 F CB 1.108 39.801 39.000 -0.511 0.000 1.235 209 F HN 0.555 nan 8.300 nan 0.000 0.470 210 S N 4.016 119.247 115.700 -0.782 0.000 2.579 210 S HA 0.260 4.725 4.470 -0.008 0.000 0.275 210 S C 0.703 175.021 174.600 -0.470 0.000 1.345 210 S CA -0.601 57.048 58.200 -0.918 0.000 1.031 210 S CB 0.863 63.080 63.200 -1.638 0.000 0.892 210 S HN 0.710 nan 8.310 nan 0.000 0.529 211 L N 1.057 122.073 121.223 -0.345 0.000 2.554 211 L HA 0.443 4.778 4.340 -0.008 0.000 0.225 211 L C 0.099 176.884 176.870 -0.141 0.000 1.104 211 L CA 0.230 54.961 54.840 -0.182 0.000 0.866 211 L CB -0.181 41.816 42.059 -0.103 0.000 1.047 211 L HN 0.580 nan 8.230 nan 0.000 0.468 212 I N 1.116 121.589 120.570 -0.161 0.000 2.509 212 I HA 0.333 4.498 4.170 -0.008 0.000 0.293 212 I C -2.340 173.781 176.117 0.006 0.000 1.020 212 I CA -1.978 59.287 61.300 -0.059 0.000 1.088 212 I CB 2.815 40.808 38.000 -0.012 0.000 1.267 212 I HN -0.237 nan 8.210 nan 0.000 0.430 213 P HA 0.386 nan 4.420 nan 0.000 0.282 213 P C -1.432 175.991 177.300 0.205 0.000 1.249 213 P CA -0.548 62.626 63.100 0.124 0.000 0.806 213 P CB 1.365 33.078 31.700 0.022 0.000 0.984 214 K N -0.236 120.360 120.400 0.326 0.000 2.522 214 K HA 0.412 4.727 4.320 -0.008 0.000 0.275 214 K C 0.034 176.836 176.600 0.337 0.000 1.006 214 K CA -0.700 55.723 56.287 0.226 0.000 0.890 214 K CB 1.612 34.150 32.500 0.065 0.000 1.475 214 K HN 0.471 nan 8.250 nan 0.000 0.441 215 T N -2.373 112.312 114.554 0.218 0.000 2.734 215 T HA -0.027 4.318 4.350 -0.008 0.000 0.314 215 T C 0.994 175.710 174.700 0.026 0.000 1.057 215 T CA -0.177 62.077 62.100 0.257 0.000 1.047 215 T CB 0.424 69.396 68.868 0.173 0.000 0.991 215 T HN 0.772 nan 8.240 nan 0.000 0.540 216 W N 0.644 121.650 121.300 -0.491 0.000 2.335 216 W HA -0.178 4.477 4.660 -0.008 0.000 0.311 216 W C 2.171 178.479 176.519 -0.352 0.000 1.213 216 W CA 1.426 58.215 57.345 -0.927 0.000 1.274 216 W CB -0.571 28.217 29.460 -1.121 0.000 1.148 216 W HN 0.838 nan 8.180 nan 0.000 0.498 217 Y N 0.658 120.967 120.300 0.015 0.000 2.220 217 Y HA -0.137 4.409 4.550 -0.008 0.000 0.291 217 Y C 2.624 178.424 175.900 -0.167 0.000 1.129 217 Y CA 2.273 60.366 58.100 -0.011 0.000 1.161 217 Y CB -0.849 37.703 38.460 0.154 0.000 0.997 217 Y HN -0.174 nan 8.280 nan 0.000 0.522 218 S N 0.142 115.721 115.700 -0.202 0.000 2.399 218 S HA -0.166 4.299 4.470 -0.008 0.000 0.231 218 S C 2.224 176.578 174.600 -0.409 0.000 1.022 218 S CA 0.881 58.925 58.200 -0.260 0.000 0.983 218 S CB -0.640 62.512 63.200 -0.080 0.000 0.803 218 S HN 0.612 nan 8.310 nan 0.000 0.480 219 A N 1.562 124.040 122.820 -0.568 0.000 1.873 219 A HA -0.119 4.197 4.320 -0.008 0.000 0.215 219 A C 2.031 179.154 177.584 -0.767 0.000 1.186 219 A CA 1.841 53.259 52.037 -1.031 0.000 0.616 219 A CB -0.690 17.693 19.000 -1.028 0.000 0.823 219 A HN 0.451 nan 8.150 nan 0.000 0.442 220 E N 0.292 120.042 120.200 -0.751 0.000 2.085 220 E HA -0.235 4.110 4.350 -0.008 0.000 0.194 220 E C 2.101 178.433 176.600 -0.447 0.000 0.994 220 E CA 2.047 58.081 56.400 -0.611 0.000 0.801 220 E CB -0.409 28.844 29.700 -0.745 0.000 0.743 220 E HN 0.704 nan 8.360 nan 0.000 0.453 221 Q N -1.006 118.455 119.800 -0.565 0.000 2.084 221 Q HA -0.156 4.179 4.340 -0.008 0.000 0.202 221 Q C 2.120 177.988 176.000 -0.221 0.000 0.978 221 Q CA 1.455 57.018 55.803 -0.399 0.000 0.844 221 Q CB -0.339 28.135 28.738 -0.439 0.000 0.898 221 Q HN 0.396 nan 8.270 nan 0.000 0.426 222 F N 0.699 120.452 119.950 -0.328 0.000 2.095 222 F HA -0.310 4.212 4.527 -0.008 0.000 0.298 222 F C 2.230 177.955 175.800 -0.126 0.000 1.104 222 F CA 1.382 59.263 58.000 -0.197 0.000 1.232 222 F CB -0.286 38.599 39.000 -0.193 0.000 0.987 222 F HN 0.087 nan 8.300 nan 0.000 0.475 223 c N -0.448 118.194 118.600 0.069 0.000 2.432 223 c HA -0.163 4.402 4.570 -0.008 0.000 0.277 223 c C 2.805 176.821 174.090 -0.123 0.000 1.249 223 c CA 1.068 57.435 56.329 0.064 0.000 1.725 223 c CB -1.253 41.305 42.510 0.079 0.000 2.028 223 c HN 0.423 nan 8.230 nan 0.000 0.477 224 V N 2.170 121.963 119.914 -0.202 0.000 2.392 224 V HA -0.221 3.894 4.120 -0.008 0.000 0.249 224 V C 2.641 178.607 176.094 -0.213 0.000 1.059 224 V CA 2.520 64.676 62.300 -0.240 0.000 1.051 224 V CB -0.992 30.710 31.823 -0.201 0.000 0.658 224 V HN 0.795 nan 8.190 nan 0.000 0.455 225 S N 0.391 115.945 115.700 -0.244 0.000 2.419 225 S HA -0.151 4.314 4.470 -0.008 0.000 0.233 225 S C 1.556 175.995 174.600 -0.268 0.000 1.016 225 S CA 0.831 58.875 58.200 -0.260 0.000 0.974 225 S CB -0.260 62.746 63.200 -0.323 0.000 0.786 225 S HN 0.536 nan 8.310 nan 0.000 0.492 226 R N 1.551 121.888 120.500 -0.270 0.000 2.694 226 R HA 0.312 4.647 4.340 -0.008 0.000 0.334 226 R C 0.062 176.285 176.300 -0.128 0.000 1.143 226 R CA 0.075 56.072 56.100 -0.172 0.000 1.073 226 R CB -1.425 28.844 30.300 -0.052 0.000 1.366 226 R HN 0.490 nan 8.270 nan 0.000 0.577 227 N N 0.868 119.474 118.700 -0.157 0.000 2.740 227 N HA -0.202 4.533 4.740 -0.008 0.000 0.248 227 N C -0.929 174.495 175.510 -0.144 0.000 1.062 227 N CA 0.970 53.925 53.050 -0.158 0.000 0.704 227 N CB -0.761 37.627 38.487 -0.165 0.000 0.968 227 N HN 0.546 nan 8.380 nan 0.000 0.547 228 S N -1.950 113.664 115.700 -0.144 0.000 2.880 228 S HA 0.716 5.181 4.470 -0.008 0.000 0.308 228 S C -1.054 173.394 174.600 -0.253 0.000 1.195 228 S CA -0.892 57.268 58.200 -0.066 0.000 0.866 228 S CB 2.462 65.797 63.200 0.224 0.000 1.254 228 S HN 0.215 nan 8.310 nan 0.000 0.571 229 H N -0.528 118.602 119.070 0.099 0.000 3.012 229 H HA 0.428 4.979 4.556 -0.009 0.000 0.367 229 H C -0.862 174.511 175.328 0.076 0.000 1.211 229 H CA -0.661 55.421 56.048 0.057 0.000 1.139 229 H CB 1.376 31.178 29.762 0.066 0.000 1.838 229 H HN 0.596 nan 8.280 nan 0.000 0.550 230 L N 1.739 123.053 121.223 0.152 0.000 2.615 230 L HA -0.092 4.243 4.340 -0.008 0.000 0.284 230 L C 1.235 178.220 176.870 0.192 0.000 1.237 230 L CA 0.825 55.739 54.840 0.124 0.000 0.905 230 L CB 0.137 42.169 42.059 -0.046 0.000 1.149 230 L HN 0.533 nan 8.230 nan 0.000 0.499 231 T N 2.810 117.468 114.554 0.174 0.000 2.930 231 T HA 0.154 4.499 4.350 -0.008 0.000 0.306 231 T C 0.463 175.178 174.700 0.025 0.000 1.045 231 T CA -0.624 61.550 62.100 0.124 0.000 1.134 231 T CB 0.388 69.371 68.868 0.191 0.000 0.961 231 T HN 0.746 nan 8.240 nan 0.000 0.545 232 S N 3.099 118.674 115.700 -0.208 0.000 2.669 232 S HA 0.671 5.137 4.470 -0.008 0.000 0.270 232 S C -0.531 173.641 174.600 -0.714 0.000 1.225 232 S CA -0.876 56.770 58.200 -0.924 0.000 0.991 232 S CB 1.298 63.937 63.200 -0.936 0.000 0.987 232 S HN 0.579 nan 8.310 nan 0.000 0.552 233 V N 1.366 120.663 119.914 -1.028 0.000 2.525 233 V HA 0.533 4.648 4.120 -0.008 0.000 0.299 233 V C 0.403 176.448 176.094 -0.081 0.000 1.034 233 V CA -0.303 61.855 62.300 -0.238 0.000 0.863 233 V CB 1.423 33.361 31.823 0.192 0.000 0.999 233 V HN 1.195 nan 8.190 nan 0.000 0.423 234 T N -1.260 113.290 114.554 -0.006 0.000 3.087 234 T HA 0.308 4.653 4.350 -0.008 0.000 0.283 234 T C 0.344 175.133 174.700 0.149 0.000 0.956 234 T CA 0.348 62.501 62.100 0.087 0.000 0.894 234 T CB 0.321 69.195 68.868 0.011 0.000 1.160 234 T HN 0.815 nan 8.240 nan 0.000 0.532 235 S N -0.222 115.562 115.700 0.140 0.000 2.607 235 S HA 0.506 4.971 4.470 -0.008 0.000 0.273 235 S C 0.313 175.009 174.600 0.161 0.000 1.148 235 S CA -0.859 57.444 58.200 0.172 0.000 0.833 235 S CB 2.009 65.284 63.200 0.124 0.000 1.130 235 S HN 0.032 nan 8.310 nan 0.000 0.470 236 E N 1.030 121.373 120.200 0.238 0.000 2.110 236 E HA -0.137 4.208 4.350 -0.008 0.000 0.193 236 E C 1.990 178.639 176.600 0.083 0.000 0.988 236 E CA 1.619 58.142 56.400 0.205 0.000 0.804 236 E CB -0.178 29.656 29.700 0.224 0.000 0.745 236 E HN 0.785 nan 8.360 nan 0.000 0.458 237 S N 0.622 116.388 115.700 0.111 0.000 2.402 237 S HA -0.189 4.276 4.470 -0.008 0.000 0.229 237 S C 1.968 176.616 174.600 0.079 0.000 1.021 237 S CA 1.157 59.438 58.200 0.134 0.000 0.974 237 S CB -0.063 63.278 63.200 0.235 0.000 0.800 237 S HN 0.259 nan 8.310 nan 0.000 0.484 238 E N 1.093 121.358 120.200 0.108 0.000 2.072 238 E HA -0.204 4.141 4.350 -0.008 0.000 0.190 238 E C 2.282 178.817 176.600 -0.109 0.000 0.982 238 E CA 1.043 57.463 56.400 0.034 0.000 0.803 238 E CB -0.241 29.547 29.700 0.145 0.000 0.755 238 E HN 0.590 nan 8.360 nan 0.000 0.453 239 Q N 1.257 120.956 119.800 -0.168 0.000 2.061 239 Q HA -0.248 4.087 4.340 -0.008 0.000 0.204 239 Q C 1.941 177.861 176.000 -0.133 0.000 0.984 239 Q CA 2.280 57.943 55.803 -0.233 0.000 0.846 239 Q CB -0.194 28.155 28.738 -0.650 0.000 0.902 239 Q HN 0.367 nan 8.270 nan 0.000 0.421 240 E N -1.019 119.083 120.200 -0.164 0.000 2.038 240 E HA -0.230 4.115 4.350 -0.008 0.000 0.195 240 E C 1.769 177.991 176.600 -0.631 0.000 1.000 240 E CA 1.345 57.502 56.400 -0.406 0.000 0.803 240 E CB -0.410 29.162 29.700 -0.212 0.000 0.750 240 E HN 0.492 nan 8.360 nan 0.000 0.448 241 F N 1.320 120.875 119.950 -0.659 0.000 2.120 241 F HA -0.216 4.308 4.527 -0.006 0.000 0.300 241 F C 1.871 177.297 175.800 -0.624 0.000 1.095 241 F CA 1.532 59.038 58.000 -0.822 0.000 1.249 241 F CB -0.285 37.804 39.000 -1.519 0.000 0.995 241 F HN 0.020 nan 8.300 nan 0.000 0.480 242 L N -0.556 120.315 121.223 -0.587 0.000 2.005 242 L HA -0.231 4.104 4.340 -0.008 0.000 0.207 242 L C 2.656 179.346 176.870 -0.300 0.000 1.072 242 L CA 1.792 56.372 54.840 -0.434 0.000 0.744 242 L CB -1.321 40.651 42.059 -0.145 0.000 0.895 242 L HN 0.429 nan 8.230 nan 0.000 0.433 243 Y N 0.288 120.452 120.300 -0.227 0.000 2.293 243 Y HA -0.126 4.419 4.550 -0.008 0.000 0.291 243 Y C 2.245 178.027 175.900 -0.196 0.000 1.137 243 Y CA 0.821 58.829 58.100 -0.153 0.000 1.202 243 Y CB -0.741 37.656 38.460 -0.105 0.000 0.990 243 Y HN -0.045 nan 8.280 nan 0.000 0.537 244 K N 0.056 120.063 120.400 -0.656 0.000 2.103 244 K HA -0.061 4.255 4.320 -0.008 0.000 0.204 244 K C 1.942 178.279 176.600 -0.438 0.000 1.052 244 K CA 1.716 57.707 56.287 -0.494 0.000 0.945 244 K CB -0.203 31.940 32.500 -0.595 0.000 0.722 244 K HN 0.373 nan 8.250 nan 0.000 0.443 245 T N 1.011 115.165 114.554 -0.667 0.000 2.857 245 T HA -0.083 4.262 4.350 -0.008 0.000 0.266 245 T C 1.996 176.323 174.700 -0.623 0.000 1.048 245 T CA 1.126 62.723 62.100 -0.838 0.000 1.139 245 T CB -0.187 67.784 68.868 -1.495 0.000 0.874 245 T HN 0.262 nan 8.240 nan 0.000 0.455 246 A N 1.099 123.727 122.820 -0.320 0.000 1.978 246 A HA 0.254 4.569 4.320 -0.008 0.000 0.220 246 A C 2.199 179.826 177.584 0.072 0.000 1.170 246 A CA 1.495 53.526 52.037 -0.009 0.000 0.636 246 A CB -1.405 17.673 19.000 0.131 0.000 0.810 246 A HN 0.882 nan 8.150 nan 0.000 0.448 247 G N -2.331 106.452 108.800 -0.028 0.000 2.283 247 G HA2 0.120 4.075 3.960 -0.008 0.000 0.280 247 G HA3 0.120 4.075 3.960 -0.008 0.000 0.280 247 G C 1.484 176.402 174.900 0.031 0.000 1.029 247 G CA 1.096 46.186 45.100 -0.017 0.000 0.840 247 G HN 2.166 nan 8.290 nan 0.000 0.505 248 G N -2.271 106.568 108.800 0.064 0.000 2.176 248 G HA2 -0.173 3.783 3.960 -0.008 0.000 0.232 248 G HA3 -0.173 3.783 3.960 -0.008 0.000 0.232 248 G C 0.363 175.284 174.900 0.035 0.000 0.986 248 G CA 0.383 45.507 45.100 0.041 0.000 0.643 248 G HN 1.255 nan 8.290 nan 0.000 0.522 249 L N 0.859 122.129 121.223 0.079 0.000 2.360 249 L HA 0.636 4.971 4.340 -0.008 0.000 0.271 249 L C 0.896 177.754 176.870 -0.019 0.000 1.057 249 L CA -1.202 53.634 54.840 -0.006 0.000 0.803 249 L CB 1.386 43.402 42.059 -0.072 0.000 1.207 249 L HN 0.024 nan 8.230 nan 0.000 0.445 250 I N 1.683 122.145 120.570 -0.181 0.000 2.371 250 I HA 0.189 4.354 4.170 -0.008 0.000 0.290 250 I C -0.974 174.900 176.117 -0.405 0.000 1.028 250 I CA -0.005 61.131 61.300 -0.274 0.000 1.345 250 I CB 0.301 38.021 38.000 -0.467 0.000 1.407 250 I HN 0.361 nan 8.210 nan 0.000 0.501 251 Y N 3.807 123.981 120.300 -0.211 0.000 2.391 251 Y HA 0.295 4.841 4.550 -0.007 0.000 0.341 251 Y C -0.438 175.432 175.900 -0.050 0.000 0.965 251 Y CA -0.784 57.252 58.100 -0.106 0.000 1.067 251 Y CB 1.313 39.731 38.460 -0.071 0.000 1.199 251 Y HN 0.496 nan 8.280 nan 0.000 0.450 252 W N 5.631 127.080 121.300 0.247 0.000 2.257 252 W HA 0.343 4.998 4.660 -0.009 0.000 0.337 252 W C 0.226 176.881 176.519 0.227 0.000 1.321 252 W CA -0.197 57.313 57.345 0.275 0.000 1.267 252 W CB 0.376 30.042 29.460 0.343 0.000 1.187 252 W HN 0.371 nan 8.180 nan 0.000 0.565 253 I N -0.540 120.360 120.570 0.550 0.000 3.445 253 I HA 0.723 4.888 4.170 -0.008 0.000 0.303 253 I C 1.145 177.574 176.117 0.520 0.000 1.129 253 I CA -1.227 60.297 61.300 0.373 0.000 0.989 253 I CB 1.201 39.328 38.000 0.213 0.000 1.314 253 I HN 0.486 nan 8.210 nan 0.000 0.488 254 G N 1.668 110.777 108.800 0.515 0.000 2.990 254 G HA2 0.173 4.128 3.960 -0.008 0.000 0.206 254 G HA3 0.173 4.128 3.960 -0.008 0.000 0.206 254 G C 0.441 175.789 174.900 0.748 0.000 1.169 254 G CA -0.099 45.399 45.100 0.663 0.000 0.819 254 G HN 0.377 nan 8.290 nan 0.000 0.517 255 L N 1.006 122.514 121.223 0.476 0.000 2.360 255 L HA 0.457 4.792 4.340 -0.008 0.000 0.276 255 L C 0.450 177.423 176.870 0.172 0.000 1.121 255 L CA 0.041 54.910 54.840 0.048 0.000 0.845 255 L CB 1.421 43.286 42.059 -0.323 0.000 1.143 255 L HN 0.038 nan 8.230 nan 0.000 0.452 256 T N 2.968 117.577 114.554 0.092 0.000 2.840 256 T HA 0.319 4.664 4.350 -0.008 0.000 0.317 256 T C -0.939 173.544 174.700 -0.362 0.000 1.401 256 T CA -0.858 61.110 62.100 -0.220 0.000 1.028 256 T CB 1.341 69.772 68.868 -0.728 0.000 1.317 256 T HN 0.439 nan 8.240 nan 0.000 0.495 257 K N 1.398 121.388 120.400 -0.683 0.000 2.185 257 K HA 0.726 5.041 4.320 -0.008 0.000 0.271 257 K C -0.573 175.758 176.600 -0.448 0.000 1.013 257 K CA -0.603 55.229 56.287 -0.758 0.000 0.943 257 K CB 1.292 33.261 32.500 -0.885 0.000 0.998 257 K HN 0.648 nan 8.250 nan 0.000 0.468 258 A N 1.404 124.007 122.820 -0.362 0.000 2.486 258 A HA 0.780 5.095 4.320 -0.008 0.000 0.300 258 A C -0.271 177.194 177.584 -0.200 0.000 1.048 258 A CA -0.050 51.848 52.037 -0.231 0.000 0.696 258 A CB 1.602 20.518 19.000 -0.140 0.000 1.278 258 A HN 0.824 nan 8.150 nan 0.000 0.405 262 G N 1.738 110.405 108.800 -0.222 0.000 2.147 262 G HA2 -0.242 3.713 3.960 -0.008 0.000 0.244 262 G HA3 -0.242 3.713 3.960 -0.008 0.000 0.244 262 G C -0.526 174.124 174.900 -0.417 0.000 1.005 262 G CA 0.286 45.181 45.100 -0.342 0.000 0.713 262 G HN 0.156 nan 8.290 nan 0.000 0.515 263 D N -0.299 119.930 120.400 -0.284 0.000 2.488 263 D HA 0.207 4.842 4.640 -0.008 0.000 0.238 263 D C 0.943 176.991 176.300 -0.421 0.000 1.138 263 D CA 0.211 54.072 54.000 -0.233 0.000 0.873 263 D CB 0.387 41.133 40.800 -0.090 0.000 1.183 263 D HN 0.355 nan 8.370 nan 0.000 0.458 264 W N 1.261 122.308 121.300 -0.421 0.000 2.137 264 W HA 0.195 4.850 4.660 -0.009 0.000 0.344 264 W C 1.024 177.053 176.519 -0.817 0.000 1.286 264 W CA -0.034 56.880 57.345 -0.719 0.000 1.240 264 W CB 0.531 29.367 29.460 -1.039 0.000 1.141 264 W HN 0.253 nan 8.180 nan 0.000 0.579 265 S N 0.847 116.312 115.700 -0.391 0.000 2.638 265 S HA 0.612 5.077 4.470 -0.008 0.000 0.274 265 S C -1.722 172.782 174.600 -0.159 0.000 1.157 265 S CA -1.298 56.782 58.200 -0.200 0.000 0.826 265 S CB 1.061 64.227 63.200 -0.058 0.000 1.139 265 S HN 0.449 nan 8.310 nan 0.000 0.474 266 W N 0.798 122.234 121.300 0.226 0.000 2.429 266 W HA 0.568 5.224 4.660 -0.006 0.000 0.314 266 W C 1.322 177.932 176.519 0.153 0.000 1.062 266 W CA -0.857 56.614 57.345 0.210 0.000 1.211 266 W CB 1.742 31.327 29.460 0.210 0.000 1.305 266 W HN 0.610 nan 8.180 nan 0.000 0.476 267 V N 3.198 123.384 119.914 0.453 0.000 2.568 267 V HA -0.300 3.815 4.120 -0.008 0.000 0.253 267 V C 1.799 177.891 176.094 -0.004 0.000 1.072 267 V CA 2.738 65.220 62.300 0.303 0.000 1.084 267 V CB -0.340 31.765 31.823 0.469 0.000 0.676 267 V HN 0.731 nan 8.190 nan 0.000 0.469 268 D N -2.012 118.358 120.400 -0.049 0.000 2.363 268 D HA -0.078 4.557 4.640 -0.008 0.000 0.220 268 D C 0.869 177.111 176.300 -0.097 0.000 0.994 268 D CA 0.955 54.753 54.000 -0.337 0.000 0.890 268 D CB -0.199 40.505 40.800 -0.160 0.000 0.906 268 D HN 0.548 nan 8.370 nan 0.000 0.530 269 D N -1.360 119.087 120.400 0.078 0.000 2.954 269 D HA -0.130 4.505 4.640 -0.008 0.000 0.200 269 D C -0.659 175.741 176.300 0.167 0.000 1.022 269 D CA 0.932 55.005 54.000 0.123 0.000 1.003 269 D CB -2.098 38.739 40.800 0.062 0.000 1.073 269 D HN 0.279 nan 8.370 nan 0.000 0.438 270 T N 2.536 117.203 114.554 0.188 0.000 2.866 270 T HA 0.225 4.570 4.350 -0.008 0.000 0.293 270 T C -2.191 172.743 174.700 0.390 0.000 1.005 270 T CA -0.381 61.845 62.100 0.211 0.000 1.162 270 T CB 0.882 69.796 68.868 0.077 0.000 0.968 270 T HN -0.036 nan 8.240 nan 0.000 0.530 271 P HA 0.088 nan 4.420 nan 0.000 0.265 271 P C -0.632 176.955 177.300 0.478 0.000 1.187 271 P CA -0.255 63.039 63.100 0.323 0.000 0.766 271 P CB 0.271 32.099 31.700 0.212 0.000 0.820 272 F N 3.485 123.616 119.950 0.302 0.000 2.404 272 F HA 0.304 4.827 4.527 -0.008 0.000 0.358 272 F C 0.391 176.345 175.800 0.256 0.000 1.120 272 F CA -0.550 57.621 58.000 0.286 0.000 1.144 272 F CB 0.384 39.415 39.000 0.051 0.000 1.133 272 F HN 0.146 nan 8.300 nan 0.000 0.495 273 N N 6.700 125.295 118.700 -0.175 0.000 2.462 273 N HA 0.089 4.824 4.740 -0.008 0.000 0.242 273 N C 0.735 176.098 175.510 -0.245 0.000 1.010 273 N CA -0.014 52.986 53.050 -0.083 0.000 0.939 273 N CB 1.126 39.612 38.487 -0.001 0.000 1.127 273 N HN 0.882 nan 8.380 nan 0.000 0.509 274 K N 2.720 123.138 120.400 0.031 0.000 2.001 274 K HA -0.065 4.250 4.320 -0.008 0.000 0.208 274 K C 1.308 177.969 176.600 0.102 0.000 1.048 274 K CA 1.136 57.541 56.287 0.197 0.000 0.932 274 K CB 0.070 32.781 32.500 0.351 0.000 0.715 274 K HN 0.307 nan 8.250 nan 0.000 0.437 275 V N 1.849 121.803 119.914 0.068 0.000 2.282 275 V HA -0.284 3.831 4.120 -0.008 0.000 0.249 275 V C 2.368 178.444 176.094 -0.030 0.000 1.057 275 V CA 1.828 64.145 62.300 0.028 0.000 1.032 275 V CB -0.456 31.383 31.823 0.028 0.000 0.645 275 V HN 0.456 nan 8.190 nan 0.000 0.447 276 Q N -0.914 118.857 119.800 -0.049 0.000 2.435 276 Q HA 0.002 4.338 4.340 -0.008 0.000 0.207 276 Q C 2.248 178.126 176.000 -0.203 0.000 0.956 276 Q CA 0.950 56.694 55.803 -0.098 0.000 0.917 276 Q CB 0.137 28.858 28.738 -0.030 0.000 0.997 276 Q HN 0.604 nan 8.270 nan 0.000 0.497 277 S N -0.057 115.556 115.700 -0.145 0.000 2.502 277 S HA -0.023 4.442 4.470 -0.008 0.000 0.215 277 S C 1.966 176.517 174.600 -0.082 0.000 1.009 277 S CA 0.431 58.568 58.200 -0.106 0.000 0.908 277 S CB 0.379 63.561 63.200 -0.030 0.000 0.801 277 S HN 0.337 nan 8.310 nan 0.000 0.505 278 V N 2.559 122.497 119.914 0.040 0.000 2.594 278 V HA -0.176 3.939 4.120 -0.008 0.000 0.253 278 V C 2.069 178.189 176.094 0.044 0.000 1.069 278 V CA 1.749 64.175 62.300 0.209 0.000 1.082 278 V CB -1.131 30.773 31.823 0.136 0.000 0.680 278 V HN 0.562 nan 8.190 nan 0.000 0.469 279 R N -0.932 119.409 120.500 -0.267 0.000 2.280 279 R HA 0.080 4.415 4.340 -0.008 0.000 0.207 279 R C 1.583 177.656 176.300 -0.379 0.000 1.043 279 R CA 1.316 57.209 56.100 -0.346 0.000 1.006 279 R CB -0.538 29.474 30.300 -0.480 0.000 0.885 279 R HN 0.464 nan 8.270 nan 0.000 0.467 280 F N -0.508 119.170 119.950 -0.453 0.000 2.746 280 F HA 0.293 4.814 4.527 -0.009 0.000 0.297 280 F C 0.225 175.436 175.800 -0.981 0.000 1.113 280 F CA -1.508 55.912 58.000 -0.967 0.000 1.367 280 F CB -0.247 37.662 39.000 -1.819 0.000 1.111 280 F HN -0.067 nan 8.300 nan 0.000 0.590 281 W N 0.974 122.131 121.300 -0.238 0.000 2.202 281 W HA 0.394 5.050 4.660 -0.007 0.000 0.332 281 W C 0.343 176.828 176.519 -0.056 0.000 1.263 281 W CA -0.697 56.627 57.345 -0.036 0.000 1.223 281 W CB 0.282 29.765 29.460 0.039 0.000 1.128 281 W HN -0.300 nan 8.180 nan 0.000 0.573 282 I N 4.853 125.574 120.570 0.251 0.000 2.683 282 I HA -0.023 4.142 4.170 -0.008 0.000 0.286 282 I C -1.661 174.532 176.117 0.127 0.000 1.175 282 I CA -1.541 59.837 61.300 0.129 0.000 1.429 282 I CB 0.103 38.171 38.000 0.114 0.000 1.371 282 I HN -0.016 nan 8.210 nan 0.000 0.569 283 P HA -0.078 nan 4.420 nan 0.000 0.259 283 P C 0.767 178.088 177.300 0.035 0.000 1.163 283 P CA 1.072 64.197 63.100 0.041 0.000 0.760 283 P CB 0.387 32.097 31.700 0.017 0.000 0.762 284 G N 1.748 110.559 108.800 0.017 0.000 2.234 284 G HA2 -0.177 3.778 3.960 -0.008 0.000 0.235 284 G HA3 -0.177 3.778 3.960 -0.008 0.000 0.235 284 G C 0.054 174.944 174.900 -0.017 0.000 0.997 284 G CA -0.317 44.784 45.100 0.001 0.000 0.623 284 G HN 0.521 nan 8.290 nan 0.000 0.514 285 E N 1.628 121.830 120.200 0.003 0.000 2.250 285 E HA 0.513 4.858 4.350 -0.008 0.000 0.269 285 E C -2.469 173.889 176.600 -0.403 0.000 1.018 285 E CA -1.971 54.392 56.400 -0.062 0.000 0.873 285 E CB 1.480 31.288 29.700 0.179 0.000 1.134 285 E HN 0.269 nan 8.360 nan 0.000 0.403 286 P HA 0.095 nan 4.420 nan 0.000 0.276 286 P C 0.014 177.185 177.300 -0.215 0.000 1.230 286 P CA -0.163 62.588 63.100 -0.581 0.000 0.776 286 P CB 0.610 31.796 31.700 -0.857 0.000 0.888 287 N N 1.867 120.526 118.700 -0.069 0.000 2.250 287 N HA -0.058 4.677 4.740 -0.008 0.000 0.190 287 N C 0.232 175.746 175.510 0.008 0.000 1.116 287 N CA -0.174 52.859 53.050 -0.027 0.000 0.881 287 N CB -0.881 37.600 38.487 -0.009 0.000 1.006 287 N HN 0.229 nan 8.380 nan 0.000 0.491 288 N N 0.520 119.244 118.700 0.040 0.000 2.671 288 N HA -0.187 4.548 4.740 -0.008 0.000 0.261 288 N C -0.766 174.752 175.510 0.014 0.000 1.053 288 N CA 0.715 53.787 53.050 0.037 0.000 0.732 288 N CB -1.431 37.082 38.487 0.044 0.000 0.887 288 N HN 0.629 nan 8.380 nan 0.000 0.546 289 A N 0.909 123.740 122.820 0.020 0.000 2.524 289 A HA 0.501 4.817 4.320 -0.008 0.000 0.250 289 A C 1.723 179.309 177.584 0.003 0.000 1.078 289 A CA 0.692 52.739 52.037 0.017 0.000 0.761 289 A CB -0.324 18.695 19.000 0.032 0.000 1.012 289 A HN 1.659 nan 8.150 nan 0.000 0.500 290 G N 2.623 111.426 108.800 0.005 0.000 2.258 290 G HA2 -0.335 3.620 3.960 -0.008 0.000 0.274 290 G HA3 -0.335 3.620 3.960 -0.008 0.000 0.274 290 G C 0.400 175.298 174.900 -0.002 0.000 1.021 290 G CA 0.568 45.670 45.100 0.003 0.000 0.798 290 G HN 1.400 nan 8.290 nan 0.000 0.507 291 N N -1.196 117.504 118.700 -0.000 0.000 2.707 291 N HA -0.251 4.484 4.740 -0.008 0.000 0.253 291 N C 0.632 176.135 175.510 -0.012 0.000 0.998 291 N CA 1.218 54.279 53.050 0.018 0.000 0.751 291 N CB -0.407 38.105 38.487 0.040 0.000 0.920 291 N HN 0.701 nan 8.380 nan 0.000 0.539 292 N N 0.180 118.778 118.700 -0.169 0.000 2.142 292 N HA 0.061 4.796 4.740 -0.008 0.000 0.233 292 N C -1.286 173.901 175.510 -0.540 0.000 1.335 292 N CA -0.019 52.853 53.050 -0.296 0.000 0.837 292 N CB 0.736 39.173 38.487 -0.084 0.000 1.238 292 N HN 0.230 nan 8.380 nan 0.000 0.501 293 E N 0.648 120.513 120.200 -0.558 0.000 2.167 293 E HA 0.181 4.526 4.350 -0.008 0.000 0.247 293 E C -0.477 176.005 176.600 -0.197 0.000 0.961 293 E CA -0.329 55.931 56.400 -0.233 0.000 0.797 293 E CB 0.380 30.103 29.700 0.038 0.000 1.182 293 E HN 0.368 nan 8.360 nan 0.000 0.437 294 H N -0.063 119.034 119.070 0.045 0.000 2.592 294 H HA 0.233 4.784 4.556 -0.008 0.000 0.279 294 H C 0.082 175.289 175.328 -0.202 0.000 1.089 294 H CA -0.325 55.609 56.048 -0.190 0.000 1.150 294 H CB 0.292 29.881 29.762 -0.288 0.000 1.575 294 H HN 0.290 nan 8.280 nan 0.000 0.547 295 c N -0.002 118.698 118.600 0.166 0.000 2.971 295 c HA 0.822 5.387 4.570 -0.008 0.000 0.310 295 c C 0.885 175.282 174.090 0.512 0.000 1.285 295 c CA -0.773 55.580 56.329 0.040 0.000 1.593 295 c CB 1.953 44.093 42.510 -0.617 0.000 2.076 295 c HN 0.581 nan 8.230 nan 0.000 0.472 296 G N 1.484 110.548 108.800 0.440 0.000 2.566 296 G HA2 0.662 4.617 3.960 -0.008 0.000 0.311 296 G HA3 0.662 4.617 3.960 -0.008 0.000 0.311 296 G C -1.329 173.832 174.900 0.435 0.000 1.322 296 G CA -0.374 44.896 45.100 0.283 0.000 0.969 296 G HN 0.895 nan 8.290 nan 0.000 0.490 297 N N 0.246 119.064 118.700 0.197 0.000 2.381 297 N HA 0.568 5.303 4.740 -0.008 0.000 0.294 297 N C -0.876 174.636 175.510 0.005 0.000 1.216 297 N CA -1.025 52.055 53.050 0.049 0.000 0.803 297 N CB 1.662 39.888 38.487 -0.436 0.000 1.372 297 N HN 0.352 nan 8.380 nan 0.000 0.500 298 I N 0.572 121.176 120.570 0.057 0.000 2.371 298 I HA 0.177 4.342 4.170 -0.008 0.000 0.290 298 I C 1.155 177.300 176.117 0.046 0.000 1.028 298 I CA -0.144 61.246 61.300 0.150 0.000 1.345 298 I CB 1.178 39.292 38.000 0.189 0.000 1.407 298 I HN 0.788 nan 8.210 nan 0.000 0.501 299 K N 5.159 125.586 120.400 0.045 0.000 2.418 299 K HA 0.370 4.685 4.320 -0.008 0.000 0.208 299 K C 0.444 177.036 176.600 -0.014 0.000 1.261 299 K CA -0.005 56.265 56.287 -0.028 0.000 0.874 299 K CB 0.580 33.048 32.500 -0.053 0.000 1.451 299 K HN 0.617 nan 8.250 nan 0.000 0.466 300 A N 2.845 125.650 122.820 -0.025 0.000 2.327 300 A HA 0.399 4.714 4.320 -0.008 0.000 0.283 300 A C -2.441 175.057 177.584 -0.142 0.000 1.127 300 A CA -1.477 50.517 52.037 -0.073 0.000 0.810 300 A CB 0.323 19.271 19.000 -0.087 0.000 1.066 300 A HN 0.238 nan 8.150 nan 0.000 0.492 301 P HA 0.172 nan 4.420 nan 0.000 0.244 301 P C -0.495 176.377 177.300 -0.714 0.000 1.769 301 P CA 0.448 63.413 63.100 -0.225 0.000 1.102 301 P CB 0.116 31.814 31.700 -0.003 0.000 1.937 302 S N 1.501 116.486 115.700 -1.192 0.000 2.611 302 S HA 0.300 4.765 4.470 -0.008 0.000 0.268 302 S C 0.769 174.815 174.600 -0.923 0.000 1.156 302 S CA -0.712 56.886 58.200 -1.004 0.000 0.817 302 S CB 0.566 63.521 63.200 -0.409 0.000 1.122 302 S HN 0.075 nan 8.310 nan 0.000 0.466 303 L N 1.019 122.000 121.223 -0.403 0.000 2.083 303 L HA 0.025 4.360 4.340 -0.008 0.000 0.209 303 L C 0.722 177.541 176.870 -0.086 0.000 1.083 303 L CA 1.152 55.947 54.840 -0.076 0.000 0.752 303 L CB -0.260 41.857 42.059 0.097 0.000 0.899 303 L HN 0.669 nan 8.230 nan 0.000 0.433 304 Q N -0.454 119.267 119.800 -0.131 0.000 2.452 304 Q HA 0.246 4.581 4.340 -0.008 0.000 0.230 304 Q C 0.487 176.399 176.000 -0.147 0.000 1.180 304 Q CA 0.330 56.062 55.803 -0.118 0.000 0.914 304 Q CB 1.004 29.703 28.738 -0.064 0.000 1.408 304 Q HN 0.260 nan 8.270 nan 0.000 0.520 305 A N 1.995 124.697 122.820 -0.197 0.000 2.066 305 A HA 0.152 4.467 4.320 -0.008 0.000 0.198 305 A C -0.472 177.170 177.584 0.098 0.000 1.405 305 A CA -0.318 51.660 52.037 -0.099 0.000 0.973 305 A CB 0.454 19.395 19.000 -0.099 0.000 1.026 305 A HN 0.543 nan 8.150 nan 0.000 0.474 306 W N 0.950 122.204 121.300 -0.076 0.000 2.202 306 W HA 0.579 5.233 4.660 -0.009 0.000 0.332 306 W C 0.124 176.697 176.519 0.089 0.000 1.263 306 W CA -0.778 56.485 57.345 -0.138 0.000 1.223 306 W CB -0.097 28.995 29.460 -0.614 0.000 1.128 306 W HN 0.343 nan 8.180 nan 0.000 0.573 307 N N 1.607 120.499 118.700 0.319 0.000 2.229 307 N HA 0.198 4.933 4.740 -0.008 0.000 0.298 307 N C -1.510 174.200 175.510 0.333 0.000 1.114 307 N CA -0.561 52.685 53.050 0.326 0.000 0.776 307 N CB 1.405 39.975 38.487 0.139 0.000 1.501 307 N HN 0.306 nan 8.380 nan 0.000 0.474 308 D N 1.321 121.938 120.400 0.362 0.000 2.210 308 D HA 0.620 5.255 4.640 -0.008 0.000 0.249 308 D C -0.801 175.668 176.300 0.282 0.000 1.078 308 D CA -0.563 53.648 54.000 0.352 0.000 0.875 308 D CB 1.469 42.515 40.800 0.410 0.000 1.175 308 D HN 0.578 nan 8.370 nan 0.000 0.440 309 A N 2.212 125.249 122.820 0.361 0.000 2.593 309 A HA 0.695 5.010 4.320 -0.008 0.000 0.290 309 A C -2.974 174.864 177.584 0.424 0.000 1.126 309 A CA -1.632 50.612 52.037 0.344 0.000 0.695 309 A CB 1.348 20.542 19.000 0.323 0.000 1.290 309 A HN 0.428 nan 8.150 nan 0.000 0.414 310 P HA 0.254 nan 4.420 nan 0.000 0.271 310 P C 0.521 178.070 177.300 0.414 0.000 1.216 310 P CA -0.279 62.968 63.100 0.247 0.000 0.771 310 P CB 0.482 32.278 31.700 0.160 0.000 0.864 311 c N 1.041 119.752 118.600 0.185 0.000 2.419 311 c HA -0.087 4.478 4.570 -0.008 0.000 0.283 311 c C 1.627 175.832 174.090 0.191 0.000 1.373 311 c CA 1.018 57.381 56.329 0.057 0.000 1.781 311 c CB -1.280 41.181 42.510 -0.081 0.000 1.886 311 c HN 0.604 nan 8.230 nan 0.000 0.520 312 D N 0.092 120.623 120.400 0.219 0.000 2.349 312 D HA 0.049 4.685 4.640 -0.008 0.000 0.214 312 D C 0.767 177.196 176.300 0.215 0.000 1.063 312 D CA 0.341 54.455 54.000 0.190 0.000 0.847 312 D CB 0.026 40.896 40.800 0.117 0.000 0.933 312 D HN 0.527 nan 8.370 nan 0.000 0.513 313 K N 1.335 121.921 120.400 0.310 0.000 2.295 313 K HA 0.140 4.455 4.320 -0.008 0.000 0.270 313 K C 0.070 176.777 176.600 0.179 0.000 1.011 313 K CA -0.090 56.279 56.287 0.137 0.000 0.953 313 K CB 0.722 33.254 32.500 0.054 0.000 0.956 313 K HN -0.064 nan 8.250 nan 0.000 0.477 314 T N 0.598 115.061 114.554 -0.152 0.000 2.767 314 T HA 0.537 4.882 4.350 -0.008 0.000 0.284 314 T C -0.507 173.925 174.700 -0.447 0.000 0.973 314 T CA -0.679 61.394 62.100 -0.044 0.000 0.996 314 T CB 0.131 68.989 68.868 -0.016 0.000 0.927 314 T HN 0.269 nan 8.240 nan 0.000 0.456 315 F N 0.845 120.844 119.950 0.081 0.000 2.650 315 F HA 0.577 5.099 4.527 -0.008 0.000 0.320 315 F C 0.214 176.028 175.800 0.023 0.000 1.091 315 F CA -1.677 56.215 58.000 -0.180 0.000 0.962 315 F CB 1.355 39.972 39.000 -0.639 0.000 1.363 315 F HN 0.454 nan 8.300 nan 0.000 0.482 316 L N 1.486 122.733 121.223 0.041 0.000 2.483 316 L HA 0.222 4.557 4.340 -0.008 0.000 0.277 316 L C -0.617 176.369 176.870 0.192 0.000 1.248 316 L CA 0.166 54.940 54.840 -0.109 0.000 0.825 316 L CB -0.017 41.666 42.059 -0.625 0.000 1.096 316 L HN 0.590 nan 8.230 nan 0.000 0.512 317 F N -0.870 119.224 119.950 0.240 0.000 2.645 317 F HA 0.760 5.282 4.527 -0.009 0.000 0.310 317 F C -1.008 174.866 175.800 0.123 0.000 1.102 317 F CA -1.262 56.905 58.000 0.278 0.000 0.952 317 F CB 1.137 40.275 39.000 0.230 0.000 1.326 317 F HN 0.052 nan 8.300 nan 0.000 0.456 318 I N 2.261 122.931 120.570 0.167 0.000 2.418 318 I HA 0.430 4.595 4.170 -0.008 0.000 0.287 318 I C -0.895 175.285 176.117 0.105 0.000 1.008 318 I CA -0.594 60.588 61.300 -0.196 0.000 1.104 318 I CB 1.598 39.256 38.000 -0.570 0.000 1.264 318 I HN 0.709 nan 8.210 nan 0.000 0.438 319 c N 4.887 123.590 118.600 0.172 0.000 2.398 319 c HA 0.490 5.055 4.570 -0.008 0.000 0.364 319 c C 0.310 174.547 174.090 0.245 0.000 1.219 319 c CA -0.632 55.855 56.329 0.263 0.000 2.312 319 c CB 0.957 43.682 42.510 0.358 0.000 2.428 319 c HN 0.690 nan 8.230 nan 0.000 0.564 320 K N 1.788 122.315 120.400 0.212 0.000 2.397 320 K HA 0.627 4.942 4.320 -0.008 0.000 0.253 320 K C -0.864 175.816 176.600 0.133 0.000 0.932 320 K CA -0.436 55.863 56.287 0.020 0.000 0.795 320 K CB 1.074 33.526 32.500 -0.080 0.000 1.159 320 K HN 0.841 nan 8.250 nan 0.000 0.424 321 R N 5.292 125.859 120.500 0.111 0.000 2.515 321 R HA 0.403 4.739 4.340 -0.008 0.000 0.291 321 R C -2.742 173.616 176.300 0.096 0.000 1.046 321 R CA -1.675 54.475 56.100 0.085 0.000 0.914 321 R CB 1.731 32.010 30.300 -0.035 0.000 1.191 321 R HN 0.410 nan 8.270 nan 0.000 0.435 322 P HA -0.015 nan 4.420 nan 0.000 0.274 322 P C -1.377 176.054 177.300 0.219 0.000 1.231 322 P CA -0.198 62.965 63.100 0.105 0.000 0.790 322 P CB 0.513 32.242 31.700 0.048 0.000 0.951 323 Y N 2.833 123.224 120.300 0.152 0.000 2.359 323 Y HA 0.291 4.835 4.550 -0.010 0.000 0.334 323 Y C -0.589 175.358 175.900 0.078 0.000 1.058 323 Y CA -0.373 57.840 58.100 0.190 0.000 1.244 323 Y CB 0.488 39.084 38.460 0.226 0.000 1.187 323 Y HN 0.045 nan 8.280 nan 0.000 0.510 324 V N 9.327 128.961 119.914 -0.467 0.000 2.325 324 V HA 0.321 4.437 4.120 -0.008 0.000 0.280 324 V C -1.842 173.811 176.094 -0.734 0.000 1.016 324 V CA -1.510 60.505 62.300 -0.475 0.000 0.818 324 V CB 0.507 32.197 31.823 -0.223 0.000 1.019 324 V HN 0.765 nan 8.190 nan 0.000 0.434 331 W N 0.000 121.294 121.300 -0.011 0.000 2.388 331 W HA 0.000 4.659 4.660 -0.002 0.000 0.303 331 W CA 0.000 57.340 57.345 -0.008 0.000 1.226 331 W CB 0.000 29.455 29.460 -0.009 0.000 1.126 331 W HN 0.000 nan 8.180 nan 0.000 0.535