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 2qq2_1_D DATA FIRST_RESID 208 DATA SEQUENCE PEPNTVSYSQ SSLIHLVGPS DCTLHGFVHG GVTMKLMDEV AGIVAARHCK DATA SEQUENCE TNIVTASVDA INFHDKIRKG CVITISGRMT FTSNKSMEIE VLVDADPVVD DATA SEQUENCE SSQKRYRAAS AFFTYVSLSQ EGRSLPVPQL VPETEDEKKR FEEGKGRYLQ DATA SEQUENCE MKA 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 208 P HA 0.000 nan 4.420 nan 0.000 0.216 208 P C 0.000 177.399 177.300 0.166 0.000 1.155 208 P CA 0.000 63.165 63.100 0.108 0.000 0.800 208 P CB 0.000 31.763 31.700 0.105 0.000 0.726 209 E N 3.476 123.731 120.200 0.090 0.000 2.413 209 E HA 0.134 4.484 4.350 -0.000 0.000 0.263 209 E C -1.990 174.569 176.600 -0.069 0.000 1.015 209 E CA -1.147 55.264 56.400 0.020 0.000 0.916 209 E CB 0.127 29.819 29.700 -0.012 0.000 0.947 209 E HN 0.271 nan 8.360 nan 0.000 0.440 210 P HA -0.020 nan 4.420 nan 0.000 0.268 210 P C -0.085 176.947 177.300 -0.446 0.000 1.208 210 P CA -0.040 62.580 63.100 -0.799 0.000 0.777 210 P CB 0.435 31.755 31.700 -0.634 0.000 0.875 211 N N -3.072 115.349 118.700 -0.464 0.000 2.909 211 N HA -0.130 4.610 4.740 -0.000 0.000 0.242 211 N C 0.151 175.685 175.510 0.040 0.000 0.975 211 N CA 1.469 54.424 53.050 -0.158 0.000 0.921 211 N CB -2.135 36.261 38.487 -0.152 0.000 1.112 211 N HN 0.523 nan 8.380 nan 0.000 0.581 212 T N -0.729 113.854 114.554 0.049 0.000 2.944 212 T HA 0.534 4.884 4.350 -0.000 0.000 0.284 212 T C 1.772 176.575 174.700 0.171 0.000 1.010 212 T CA -0.073 62.088 62.100 0.102 0.000 1.025 212 T CB 1.701 70.614 68.868 0.075 0.000 1.079 212 T HN 0.058 nan 8.240 nan 0.000 0.516 213 V N 1.823 121.819 119.914 0.136 0.000 2.515 213 V HA -0.021 4.099 4.120 -0.000 0.000 0.250 213 V C 2.185 178.358 176.094 0.131 0.000 1.058 213 V CA 2.210 64.590 62.300 0.134 0.000 1.064 213 V CB -1.092 30.795 31.823 0.107 0.000 0.675 213 V HN 0.790 nan 8.190 nan 0.000 0.461 214 S N -0.432 115.340 115.700 0.120 0.000 2.419 214 S HA -0.148 4.322 4.470 -0.000 0.000 0.233 214 S C 1.664 176.332 174.600 0.112 0.000 1.016 214 S CA 1.812 60.069 58.200 0.095 0.000 0.974 214 S CB -0.663 62.584 63.200 0.078 0.000 0.786 214 S HN 0.872 nan 8.310 nan 0.000 0.492 215 Y N 2.641 122.964 120.300 0.037 0.000 2.293 215 Y HA -0.142 4.408 4.550 0.000 0.000 0.291 215 Y C 2.411 178.330 175.900 0.031 0.000 1.137 215 Y CA 1.431 59.548 58.100 0.029 0.000 1.202 215 Y CB -0.095 38.383 38.460 0.029 0.000 0.990 215 Y HN 0.365 nan 8.280 nan 0.000 0.537 216 S N -1.234 114.555 115.700 0.149 0.000 2.505 216 S HA 0.069 4.539 4.470 -0.000 0.000 0.216 216 S C 0.718 175.324 174.600 0.009 0.000 1.018 216 S CA -0.443 57.799 58.200 0.069 0.000 0.911 216 S CB -0.418 62.907 63.200 0.209 0.000 0.818 216 S HN 0.456 nan 8.310 nan 0.000 0.497 217 Q N 1.853 121.668 119.800 0.026 0.000 2.398 217 Q HA 0.129 4.469 4.340 -0.000 0.000 0.329 217 Q C -0.967 175.019 176.000 -0.024 0.000 1.079 217 Q CA 0.533 56.341 55.803 0.008 0.000 1.041 217 Q CB 0.123 28.871 28.738 0.017 0.000 1.084 217 Q HN 0.456 nan 8.270 nan 0.000 0.386 218 S N 1.919 117.602 115.700 -0.029 0.000 2.569 218 S HA 0.724 5.194 4.470 -0.000 0.000 0.280 218 S C -1.452 173.125 174.600 -0.038 0.000 1.111 218 S CA -0.533 57.641 58.200 -0.043 0.000 0.887 218 S CB 2.036 65.201 63.200 -0.059 0.000 1.095 218 S HN 0.756 nan 8.310 nan 0.000 0.476 219 S N 1.391 117.070 115.700 -0.036 0.000 2.671 219 S HA 0.886 5.356 4.470 -0.000 0.000 0.277 219 S C -1.756 172.830 174.600 -0.024 0.000 1.165 219 S CA -0.751 57.431 58.200 -0.029 0.000 0.822 219 S CB 1.430 64.618 63.200 -0.021 0.000 1.150 219 S HN 0.740 nan 8.310 nan 0.000 0.479 220 L N 0.891 122.105 121.223 -0.014 0.000 2.505 220 L HA 0.700 5.040 4.340 -0.000 0.000 0.259 220 L C -1.943 174.938 176.870 0.019 0.000 0.952 220 L CA -0.746 54.093 54.840 -0.000 0.000 0.840 220 L CB 1.723 43.777 42.059 -0.008 0.000 1.358 220 L HN 0.867 nan 8.230 nan 0.000 0.409 221 I N 2.301 122.894 120.570 0.038 0.000 2.545 221 I HA 0.442 4.612 4.170 -0.000 0.000 0.292 221 I C -1.434 174.744 176.117 0.101 0.000 1.040 221 I CA -0.726 60.603 61.300 0.048 0.000 1.068 221 I CB 2.107 40.117 38.000 0.016 0.000 1.251 221 I HN 0.621 nan 8.210 nan 0.000 0.424 222 H N 5.086 124.153 119.070 -0.005 0.000 2.966 222 H HA 0.477 5.033 4.556 -0.000 0.000 0.347 222 H C -1.814 173.518 175.328 0.006 0.000 1.048 222 H CA -0.637 55.413 56.048 0.003 0.000 1.295 222 H CB 1.878 31.646 29.762 0.010 0.000 1.744 222 H HN 0.494 nan 8.280 nan 0.000 0.513 223 L N 6.268 127.175 121.223 -0.527 0.000 2.260 223 L HA 0.382 4.722 4.340 -0.000 0.000 0.289 223 L C -0.882 175.762 176.870 -0.376 0.000 1.057 223 L CA -0.409 54.243 54.840 -0.314 0.000 0.811 223 L CB 0.640 42.569 42.059 -0.216 0.000 1.184 223 L HN 0.564 nan 8.230 nan 0.000 0.429 224 V N 6.623 126.497 119.914 -0.067 0.000 2.475 224 V HA 0.293 4.412 4.120 -0.000 0.000 0.292 224 V C 1.144 177.248 176.094 0.016 0.000 1.003 224 V CA 0.811 63.154 62.300 0.072 0.000 1.120 224 V CB -0.333 31.555 31.823 0.110 0.000 0.937 224 V HN 0.975 nan 8.190 nan 0.000 0.476 225 G N 6.304 115.131 108.800 0.045 0.000 2.705 225 G HA2 0.587 4.547 3.960 -0.000 0.000 0.299 225 G HA3 0.587 4.547 3.960 -0.000 0.000 0.299 225 G C -1.713 173.211 174.900 0.040 0.000 1.315 225 G CA -0.795 44.316 45.100 0.019 0.000 1.045 225 G HN 0.502 nan 8.290 nan 0.000 0.517 226 P HA -0.026 nan 4.420 nan 0.000 0.224 226 P C 1.737 179.059 177.300 0.037 0.000 1.157 226 P CA 1.353 64.463 63.100 0.017 0.000 0.799 226 P CB 0.220 31.923 31.700 0.004 0.000 0.809 227 S N -1.234 114.499 115.700 0.055 0.000 2.603 227 S HA -0.026 4.444 4.470 -0.000 0.000 0.229 227 S C 1.137 175.804 174.600 0.112 0.000 0.972 227 S CA 0.445 58.689 58.200 0.073 0.000 0.935 227 S CB -0.942 62.297 63.200 0.064 0.000 0.769 227 S HN -0.013 nan 8.310 nan 0.000 0.536 228 D N 0.457 120.926 120.400 0.115 0.000 2.349 228 D HA 0.261 4.901 4.640 -0.000 0.000 0.214 228 D C 0.021 176.378 176.300 0.096 0.000 1.063 228 D CA 0.028 54.115 54.000 0.145 0.000 0.847 228 D CB 0.302 41.202 40.800 0.166 0.000 0.933 228 D HN 0.379 nan 8.370 nan 0.000 0.513 229 C N -0.120 119.197 119.300 0.028 0.000 2.454 229 C HA 0.495 4.955 4.460 -0.000 0.000 0.336 229 C C 0.967 175.814 174.990 -0.238 0.000 1.189 229 C CA -0.667 58.278 59.018 -0.121 0.000 1.877 229 C CB 1.999 29.695 27.740 -0.073 0.000 2.348 229 C HN 0.088 nan 8.230 nan 0.000 0.508 230 T N 0.134 114.454 114.554 -0.390 0.000 2.732 230 T HA 0.152 4.502 4.350 -0.000 0.000 0.287 230 T C 1.042 175.668 174.700 -0.123 0.000 0.993 230 T CA -0.191 61.742 62.100 -0.279 0.000 0.966 230 T CB 0.220 68.988 68.868 -0.167 0.000 1.047 230 T HN 0.536 nan 8.240 nan 0.000 0.527 231 L N 0.909 122.069 121.223 -0.104 0.000 2.291 231 L HA 0.124 4.464 4.340 -0.000 0.000 0.214 231 L C 0.897 177.535 176.870 -0.387 0.000 1.120 231 L CA 1.635 56.334 54.840 -0.235 0.000 0.799 231 L CB -0.640 41.251 42.059 -0.280 0.000 0.925 231 L HN 0.660 nan 8.230 nan 0.000 0.446 232 H N -2.553 116.428 119.070 -0.149 0.000 2.423 232 H HA 0.399 4.955 4.556 0.000 0.000 0.309 232 H C 1.310 176.368 175.328 -0.450 0.000 1.584 232 H CA 0.143 56.028 56.048 -0.272 0.000 1.504 232 H CB -0.190 29.428 29.762 -0.241 0.000 1.740 232 H HN -0.100 nan 8.280 nan 0.000 0.744 233 G N -0.656 107.729 108.800 -0.690 0.000 2.956 233 G HA2 0.059 4.019 3.960 -0.000 0.000 0.207 233 G HA3 0.059 4.019 3.960 -0.000 0.000 0.207 233 G C -0.459 174.102 174.900 -0.564 0.000 1.162 233 G CA 0.000 44.705 45.100 -0.659 0.000 0.796 233 G HN 0.222 nan 8.290 nan 0.000 0.527 234 F N -0.645 119.296 119.950 -0.015 0.000 2.470 234 F HA 0.484 5.011 4.527 0.000 0.000 0.329 234 F C 0.220 175.947 175.800 -0.122 0.000 1.072 234 F CA -1.431 56.541 58.000 -0.046 0.000 0.989 234 F CB 1.873 40.846 39.000 -0.044 0.000 1.193 234 F HN -0.319 nan 8.300 nan 0.000 0.481 235 V N 1.667 121.666 119.914 0.142 0.000 2.508 235 V HA 0.031 4.151 4.120 -0.000 0.000 0.281 235 V C -0.026 176.059 176.094 -0.014 0.000 1.041 235 V CA -0.554 61.767 62.300 0.034 0.000 1.016 235 V CB -0.298 31.586 31.823 0.100 0.000 0.984 235 V HN 0.639 nan 8.190 nan 0.000 0.478 236 H N 3.224 122.324 119.070 0.051 0.000 3.115 236 H HA 0.007 4.563 4.556 -0.000 0.000 0.324 236 H C 1.484 176.783 175.328 -0.048 0.000 1.007 236 H CA 0.842 56.888 56.048 -0.003 0.000 1.385 236 H CB 0.616 30.385 29.762 0.011 0.000 1.351 236 H HN 0.849 nan 8.280 nan 0.000 0.592 237 G N 2.807 111.586 108.800 -0.035 0.000 2.475 237 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.220 237 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.220 237 G C 1.869 176.822 174.900 0.088 0.000 1.125 237 G CA 0.694 45.689 45.100 -0.175 0.000 0.755 237 G HN 0.752 nan 8.290 nan 0.000 0.565 238 G N 0.254 109.105 108.800 0.085 0.000 2.408 238 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.217 238 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.217 238 G C 1.758 176.713 174.900 0.091 0.000 1.150 238 G CA 1.096 46.246 45.100 0.082 0.000 0.776 238 G HN 0.327 nan 8.290 nan 0.000 0.542 239 V N 1.120 121.097 119.914 0.104 0.000 2.237 239 V HA -0.206 3.914 4.120 -0.000 0.000 0.245 239 V C 3.173 179.305 176.094 0.064 0.000 1.046 239 V CA 2.458 64.801 62.300 0.072 0.000 1.007 239 V CB -1.082 30.795 31.823 0.090 0.000 0.638 239 V HN 0.394 nan 8.190 nan 0.000 0.445 240 T N -0.103 114.524 114.554 0.122 0.000 2.665 240 T HA -0.280 4.070 4.350 -0.000 0.000 0.268 240 T C 1.886 176.683 174.700 0.161 0.000 1.035 240 T CA 2.137 64.330 62.100 0.155 0.000 1.151 240 T CB -0.348 68.698 68.868 0.296 0.000 0.862 240 T HN 0.306 nan 8.240 nan 0.000 0.438 241 M N 0.538 120.268 119.600 0.216 0.000 2.117 241 M HA -0.100 4.380 4.480 -0.000 0.000 0.262 241 M C 2.421 178.818 176.300 0.162 0.000 1.065 241 M CA 1.562 56.991 55.300 0.215 0.000 1.114 241 M CB -0.297 32.437 32.600 0.223 0.000 1.361 241 M HN 0.114 nan 8.290 nan 0.000 0.408 242 K N 0.891 121.353 120.400 0.103 0.000 2.026 242 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 242 K C 1.747 178.356 176.600 0.015 0.000 1.048 242 K CA 1.345 57.668 56.287 0.060 0.000 0.929 242 K CB -0.178 32.341 32.500 0.031 0.000 0.713 242 K HN 0.288 nan 8.250 nan 0.000 0.439 243 L N 0.407 121.622 121.223 -0.014 0.000 2.083 243 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 243 L C 2.597 179.431 176.870 -0.061 0.000 1.083 243 L CA 1.294 56.100 54.840 -0.056 0.000 0.752 243 L CB -0.335 41.669 42.059 -0.093 0.000 0.899 243 L HN 0.301 nan 8.230 nan 0.000 0.433 244 M N -0.557 119.026 119.600 -0.028 0.000 2.159 244 M HA -0.234 4.246 4.480 -0.000 0.000 0.263 244 M C 1.879 177.953 176.300 -0.377 0.000 1.063 244 M CA 1.976 57.214 55.300 -0.103 0.000 1.110 244 M CB -0.472 32.182 32.600 0.090 0.000 1.374 244 M HN 0.202 nan 8.290 nan 0.000 0.411 245 D N 0.150 120.412 120.400 -0.231 0.000 2.149 245 D HA -0.144 4.496 4.640 -0.000 0.000 0.201 245 D C 1.756 177.956 176.300 -0.167 0.000 0.972 245 D CA 1.157 54.983 54.000 -0.290 0.000 0.835 245 D CB 0.184 41.047 40.800 0.106 0.000 0.966 245 D HN 0.330 nan 8.370 nan 0.000 0.476 246 E N -0.524 119.615 120.200 -0.103 0.000 2.058 246 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 246 E C 2.230 178.753 176.600 -0.128 0.000 0.997 246 E CA 1.134 57.485 56.400 -0.082 0.000 0.801 246 E CB 0.084 29.751 29.700 -0.055 0.000 0.746 246 E HN 0.163 nan 8.360 nan 0.000 0.450 247 V N 1.068 120.888 119.914 -0.158 0.000 2.295 247 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 247 V C 2.295 178.261 176.094 -0.213 0.000 1.049 247 V CA 1.822 64.028 62.300 -0.157 0.000 1.024 247 V CB -0.779 30.965 31.823 -0.130 0.000 0.648 247 V HN 0.355 nan 8.190 nan 0.000 0.447 248 A N 0.580 123.207 122.820 -0.322 0.000 1.908 248 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 248 A C 2.400 179.713 177.584 -0.452 0.000 1.181 248 A CA 2.143 53.984 52.037 -0.326 0.000 0.627 248 A CB -1.237 17.502 19.000 -0.435 0.000 0.818 248 A HN 0.551 nan 8.150 nan 0.000 0.445 249 G N -0.362 108.182 108.800 -0.426 0.000 2.408 249 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.217 249 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.217 249 G C 1.519 176.217 174.900 -0.337 0.000 1.150 249 G CA 0.999 45.770 45.100 -0.548 0.000 0.776 249 G HN 0.475 nan 8.290 nan 0.000 0.542 250 I N 0.328 120.771 120.570 -0.211 0.000 2.179 250 I HA -0.167 4.003 4.170 -0.000 0.000 0.242 250 I C 2.802 178.840 176.117 -0.132 0.000 1.088 250 I CA 0.507 61.725 61.300 -0.138 0.000 1.357 250 I CB -0.263 37.676 38.000 -0.102 0.000 1.051 250 I HN 0.022 nan 8.210 nan 0.000 0.409 251 V N 1.144 120.970 119.914 -0.146 0.000 2.231 251 V HA -0.397 3.723 4.120 -0.000 0.000 0.248 251 V C 2.735 178.778 176.094 -0.085 0.000 1.054 251 V CA 2.284 64.527 62.300 -0.096 0.000 1.015 251 V CB -1.232 30.540 31.823 -0.085 0.000 0.638 251 V HN 0.545 nan 8.190 nan 0.000 0.444 252 A N -0.101 122.588 122.820 -0.217 0.000 1.892 252 A HA -0.230 4.089 4.320 -0.000 0.000 0.218 252 A C 2.443 179.989 177.584 -0.063 0.000 1.188 252 A CA 2.725 54.648 52.037 -0.191 0.000 0.631 252 A CB -1.037 17.663 19.000 -0.500 0.000 0.822 252 A HN 0.666 nan 8.150 nan 0.000 0.447 253 A N -0.523 122.235 122.820 -0.105 0.000 1.883 253 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 253 A C 2.244 179.840 177.584 0.019 0.000 1.186 253 A CA 1.613 53.629 52.037 -0.036 0.000 0.624 253 A CB -0.519 18.449 19.000 -0.054 0.000 0.822 253 A HN 0.493 nan 8.150 nan 0.000 0.444 254 R N -1.344 119.170 120.500 0.023 0.000 2.081 254 R HA -0.178 4.162 4.340 -0.000 0.000 0.235 254 R C 2.152 178.578 176.300 0.209 0.000 1.131 254 R CA 1.895 58.036 56.100 0.067 0.000 0.960 254 R CB -0.850 29.451 30.300 0.001 0.000 0.856 254 R HN 0.867 nan 8.270 nan 0.000 0.436 255 H N -0.607 118.526 119.070 0.105 0.000 2.395 255 H HA -0.020 4.536 4.556 -0.000 0.000 0.299 255 H C 1.754 177.113 175.328 0.051 0.000 1.070 255 H CA 1.683 57.799 56.048 0.114 0.000 1.356 255 H CB 0.125 29.925 29.762 0.063 0.000 1.401 255 H HN 0.097 nan 8.280 nan 0.000 0.524 256 C N 0.579 119.936 119.300 0.095 0.000 2.611 256 C HA 0.139 4.599 4.460 -0.000 0.000 0.282 256 C C 0.690 175.683 174.990 0.005 0.000 1.321 256 C CA 0.180 59.223 59.018 0.042 0.000 1.747 256 C CB -0.151 27.638 27.740 0.082 0.000 2.124 256 C HN 0.645 nan 8.230 nan 0.000 0.531 257 K N 0.909 121.323 120.400 0.023 0.000 3.012 257 K HA -0.219 4.101 4.320 -0.000 0.000 0.259 257 K C 0.044 176.652 176.600 0.013 0.000 0.989 257 K CA 1.029 57.327 56.287 0.019 0.000 0.728 257 K CB -2.034 30.474 32.500 0.012 0.000 1.260 257 K HN 0.620 nan 8.250 nan 0.000 0.480 258 T N -0.758 113.807 114.554 0.019 0.000 2.778 258 T HA 0.312 4.662 4.350 -0.000 0.000 0.293 258 T C -1.316 173.400 174.700 0.026 0.000 1.144 258 T CA -0.754 61.358 62.100 0.021 0.000 1.010 258 T CB 1.666 70.550 68.868 0.025 0.000 1.325 258 T HN 0.266 nan 8.240 nan 0.000 0.515 259 N N 0.841 119.560 118.700 0.031 0.000 2.513 259 N HA 0.443 5.183 4.740 -0.000 0.000 0.268 259 N C -0.557 174.989 175.510 0.060 0.000 1.180 259 N CA -0.042 53.032 53.050 0.040 0.000 0.948 259 N CB -0.194 38.316 38.487 0.038 0.000 1.083 259 N HN 0.602 nan 8.380 nan 0.000 0.455 260 I N 0.128 120.744 120.570 0.078 0.000 2.828 260 I HA 0.683 4.853 4.170 -0.000 0.000 0.302 260 I C -0.648 175.595 176.117 0.210 0.000 1.101 260 I CA -1.292 60.090 61.300 0.137 0.000 1.031 260 I CB 1.864 39.921 38.000 0.094 0.000 1.231 260 I HN 0.232 nan 8.210 nan 0.000 0.427 261 V N -0.281 119.797 119.914 0.274 0.000 3.007 261 V HA 0.666 4.786 4.120 -0.000 0.000 0.311 261 V C -0.056 176.115 176.094 0.127 0.000 1.120 261 V CA -0.571 61.866 62.300 0.229 0.000 0.980 261 V CB 1.475 33.361 31.823 0.104 0.000 1.033 261 V HN 0.852 nan 8.190 nan 0.000 0.429 262 T N 2.625 117.097 114.554 -0.138 0.000 2.870 262 T HA 0.546 4.896 4.350 -0.000 0.000 0.300 262 T C 1.063 175.626 174.700 -0.229 0.000 0.989 262 T CA 0.500 62.269 62.100 -0.552 0.000 1.139 262 T CB 1.420 70.069 68.868 -0.365 0.000 0.920 262 T HN 1.277 nan 8.240 nan 0.000 0.537 263 A N 3.145 125.841 122.820 -0.207 0.000 1.963 263 A HA 0.478 4.798 4.320 -0.000 0.000 0.207 263 A C 1.125 178.658 177.584 -0.085 0.000 1.243 263 A CA 0.395 52.383 52.037 -0.083 0.000 0.728 263 A CB 0.154 19.140 19.000 -0.023 0.000 0.895 263 A HN 0.909 nan 8.150 nan 0.000 0.467 264 S N -1.947 113.685 115.700 -0.114 0.000 2.565 264 S HA 0.604 5.074 4.470 -0.000 0.000 0.269 264 S C -1.387 173.101 174.600 -0.186 0.000 1.153 264 S CA -0.509 57.621 58.200 -0.117 0.000 0.835 264 S CB 1.413 64.569 63.200 -0.074 0.000 1.122 264 S HN 0.563 nan 8.310 nan 0.000 0.462 265 V N 1.626 121.391 119.914 -0.249 0.000 2.588 265 V HA 0.712 4.832 4.120 -0.000 0.000 0.304 265 V C -1.181 174.757 176.094 -0.261 0.000 1.042 265 V CA -0.430 61.605 62.300 -0.441 0.000 0.877 265 V CB 1.720 33.120 31.823 -0.706 0.000 0.996 265 V HN 0.994 nan 8.190 nan 0.000 0.425 266 D N 2.929 123.217 120.400 -0.187 0.000 2.646 266 D HA 0.708 5.348 4.640 -0.000 0.000 0.245 266 D C 0.067 176.339 176.300 -0.047 0.000 1.099 266 D CA 0.495 54.443 54.000 -0.087 0.000 0.849 266 D CB 1.995 42.776 40.800 -0.032 0.000 1.448 266 D HN 1.162 nan 8.370 nan 0.000 0.489 267 A N 3.298 126.084 122.820 -0.057 0.000 2.429 267 A HA -0.179 4.141 4.320 -0.000 0.000 0.290 267 A C -0.206 177.292 177.584 -0.143 0.000 1.439 267 A CA 0.309 52.314 52.037 -0.053 0.000 0.731 267 A CB -2.188 16.836 19.000 0.041 0.000 1.138 267 A HN 0.490 nan 8.150 nan 0.000 0.384 268 I N 2.059 122.515 120.570 -0.190 0.000 2.337 268 I HA 0.188 4.358 4.170 -0.000 0.000 0.291 268 I C 0.246 176.134 176.117 -0.382 0.000 1.046 268 I CA -0.290 60.822 61.300 -0.313 0.000 1.324 268 I CB 0.693 38.513 38.000 -0.299 0.000 1.409 268 I HN 0.475 nan 8.210 nan 0.000 0.494 269 N N 6.856 125.254 118.700 -0.503 0.000 2.392 269 N HA 0.370 5.110 4.740 -0.000 0.000 0.283 269 N C -1.047 173.976 175.510 -0.812 0.000 1.003 269 N CA -0.429 52.299 53.050 -0.536 0.000 0.892 269 N CB 1.766 39.973 38.487 -0.467 0.000 1.193 269 N HN 0.288 nan 8.380 nan 0.000 0.487 270 F N 2.415 122.175 119.950 -0.316 0.000 2.335 270 F HA 0.251 4.778 4.527 -0.000 0.000 0.365 270 F C 1.823 177.486 175.800 -0.228 0.000 1.122 270 F CA -0.582 57.276 58.000 -0.236 0.000 1.151 270 F CB 0.573 39.508 39.000 -0.108 0.000 1.282 270 F HN 0.462 nan 8.300 nan 0.000 0.513 271 H N 0.190 119.332 119.070 0.122 0.000 2.502 271 H HA 0.084 4.640 4.556 -0.000 0.000 0.283 271 H C 0.126 175.512 175.328 0.096 0.000 1.015 271 H CA 0.762 56.862 56.048 0.086 0.000 1.298 271 H CB 0.410 30.211 29.762 0.066 0.000 1.411 271 H HN 0.430 nan 8.280 nan 0.000 0.556 272 D N -0.318 120.222 120.400 0.234 0.000 2.683 272 D HA 0.140 4.779 4.640 -0.000 0.000 0.246 272 D C -0.845 175.546 176.300 0.153 0.000 1.238 272 D CA -0.624 53.467 54.000 0.151 0.000 0.759 272 D CB 1.888 42.785 40.800 0.162 0.000 1.349 272 D HN -0.078 nan 8.370 nan 0.000 0.426 273 K N 0.796 121.191 120.400 -0.009 0.000 2.258 273 K HA 0.503 4.823 4.320 -0.000 0.000 0.264 273 K C -0.065 176.627 176.600 0.154 0.000 1.007 273 K CA -0.042 56.195 56.287 -0.082 0.000 0.941 273 K CB 0.845 33.050 32.500 -0.493 0.000 0.966 273 K HN 0.264 nan 8.250 nan 0.000 0.480 274 I N 2.338 123.020 120.570 0.187 0.000 2.418 274 I HA 0.307 4.477 4.170 -0.000 0.000 0.287 274 I C -0.029 176.280 176.117 0.320 0.000 1.008 274 I CA -0.740 60.721 61.300 0.268 0.000 1.104 274 I CB 1.613 39.731 38.000 0.196 0.000 1.264 274 I HN 0.391 nan 8.210 nan 0.000 0.438 275 R N 4.376 125.068 120.500 0.320 0.000 2.643 275 R HA 0.448 4.788 4.340 -0.000 0.000 0.272 275 R C -0.320 176.062 176.300 0.136 0.000 0.995 275 R CA -1.139 55.122 56.100 0.268 0.000 1.032 275 R CB 1.309 31.764 30.300 0.259 0.000 1.126 275 R HN 0.448 nan 8.270 nan 0.000 0.505 276 K N 0.586 121.021 120.400 0.058 0.000 2.543 276 K HA -0.132 4.188 4.320 -0.000 0.000 0.279 276 K C 0.707 177.331 176.600 0.040 0.000 1.001 276 K CA 1.568 57.873 56.287 0.030 0.000 1.088 276 K CB 0.093 32.584 32.500 -0.015 0.000 0.863 276 K HN 0.940 nan 8.250 nan 0.000 0.488 277 G N 1.951 110.770 108.800 0.032 0.000 2.160 277 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.244 277 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.244 277 G C 0.068 174.992 174.900 0.039 0.000 1.022 277 G CA -0.164 44.951 45.100 0.024 0.000 0.741 277 G HN 0.601 nan 8.290 nan 0.000 0.508 278 C N -0.677 118.657 119.300 0.056 0.000 2.351 278 C HA 0.749 5.209 4.460 -0.000 0.000 0.359 278 C C 0.952 175.960 174.990 0.029 0.000 1.193 278 C CA -0.716 58.335 59.018 0.055 0.000 2.270 278 C CB 1.670 29.458 27.740 0.079 0.000 2.369 278 C HN 0.420 nan 8.230 nan 0.000 0.553 279 V N 3.657 123.578 119.914 0.012 0.000 2.435 279 V HA 0.483 4.603 4.120 -0.000 0.000 0.290 279 V C 0.022 176.118 176.094 0.005 0.000 1.030 279 V CA -0.159 62.143 62.300 0.003 0.000 0.881 279 V CB 1.198 33.016 31.823 -0.009 0.000 0.983 279 V HN 0.733 nan 8.190 nan 0.000 0.445 280 I N 1.401 121.994 120.570 0.038 0.000 2.493 280 I HA 0.747 4.917 4.170 -0.000 0.000 0.298 280 I C -0.348 175.784 176.117 0.025 0.000 0.998 280 I CA -0.224 61.086 61.300 0.017 0.000 1.137 280 I CB 2.340 40.367 38.000 0.046 0.000 1.310 280 I HN 0.439 nan 8.210 nan 0.000 0.445 281 T N 6.800 121.348 114.554 -0.010 0.000 2.779 281 T HA 0.642 4.992 4.350 -0.000 0.000 0.280 281 T C -0.383 174.310 174.700 -0.012 0.000 0.987 281 T CA -0.187 61.909 62.100 -0.006 0.000 0.966 281 T CB 1.268 70.124 68.868 -0.019 0.000 0.933 281 T HN 0.394 nan 8.240 nan 0.000 0.442 282 I N 3.483 124.048 120.570 -0.008 0.000 2.389 282 I HA 0.465 4.635 4.170 -0.000 0.000 0.288 282 I C 0.141 176.241 176.117 -0.027 0.000 0.999 282 I CA -0.199 61.090 61.300 -0.020 0.000 1.129 282 I CB 1.797 39.782 38.000 -0.025 0.000 1.288 282 I HN 0.674 nan 8.210 nan 0.000 0.444 283 S N 3.463 119.146 115.700 -0.029 0.000 2.548 283 S HA 0.979 5.449 4.470 -0.000 0.000 0.286 283 S C -0.470 174.113 174.600 -0.027 0.000 1.098 283 S CA -0.840 57.344 58.200 -0.027 0.000 0.930 283 S CB 2.031 65.220 63.200 -0.017 0.000 1.070 283 S HN 0.822 nan 8.310 nan 0.000 0.480 284 G N 0.755 109.539 108.800 -0.027 0.000 2.612 284 G HA2 0.809 4.769 3.960 -0.000 0.000 0.298 284 G HA3 0.809 4.769 3.960 -0.000 0.000 0.298 284 G C -1.321 173.581 174.900 0.004 0.000 1.336 284 G CA -1.160 43.930 45.100 -0.017 0.000 0.953 284 G HN 1.028 nan 8.290 nan 0.000 0.482 285 R N 0.327 120.848 120.500 0.035 0.000 2.629 285 R HA 0.603 4.943 4.340 -0.000 0.000 0.266 285 R C -1.211 175.135 176.300 0.077 0.000 1.051 285 R CA -1.048 55.083 56.100 0.051 0.000 0.895 285 R CB 1.432 31.768 30.300 0.059 0.000 1.246 285 R HN 0.521 nan 8.270 nan 0.000 0.459 286 M N 2.074 121.710 119.600 0.061 0.000 2.238 286 M HA 0.146 4.626 4.480 -0.000 0.000 0.347 286 M C 0.677 177.034 176.300 0.095 0.000 1.173 286 M CA 0.837 56.163 55.300 0.043 0.000 1.147 286 M CB 1.354 33.931 32.600 -0.039 0.000 1.547 286 M HN 0.921 nan 8.290 nan 0.000 0.455 287 T N 1.659 116.280 114.554 0.112 0.000 3.058 287 T HA 0.309 4.659 4.350 -0.000 0.000 0.247 287 T C -0.146 174.629 174.700 0.126 0.000 0.987 287 T CA -0.265 61.923 62.100 0.146 0.000 1.062 287 T CB 0.074 69.038 68.868 0.161 0.000 1.048 287 T HN 0.562 nan 8.240 nan 0.000 0.468 288 F N 2.261 122.093 119.950 -0.197 0.000 2.654 288 F HA 0.601 5.127 4.527 -0.000 0.000 0.308 288 F C -1.755 173.828 175.800 -0.362 0.000 1.108 288 F CA -0.537 57.133 58.000 -0.550 0.000 0.957 288 F CB 1.976 40.537 39.000 -0.732 0.000 1.309 288 F HN 0.228 nan 8.300 nan 0.000 0.446 289 T N 1.045 114.733 114.554 -1.443 0.000 2.886 289 T HA 0.678 5.028 4.350 -0.000 0.000 0.292 289 T C -0.378 173.369 174.700 -1.588 0.000 1.012 289 T CA -0.167 61.287 62.100 -1.077 0.000 0.982 289 T CB 1.358 69.969 68.868 -0.427 0.000 1.018 289 T HN 0.901 nan 8.240 nan 0.000 0.451 290 S N 1.758 116.841 115.700 -1.028 0.000 2.590 290 S HA 0.335 4.805 4.470 -0.000 0.000 0.282 290 S C 1.239 175.647 174.600 -0.321 0.000 1.136 290 S CA -0.561 57.229 58.200 -0.685 0.000 1.030 290 S CB 0.368 63.121 63.200 -0.744 0.000 1.195 290 S HN 0.845 nan 8.310 nan 0.000 0.506 291 N N 0.180 118.785 118.700 -0.159 0.000 2.216 291 N HA -0.009 4.731 4.740 -0.000 0.000 0.183 291 N C 0.943 176.427 175.510 -0.042 0.000 1.017 291 N CA 0.790 53.799 53.050 -0.068 0.000 0.861 291 N CB -0.107 38.374 38.487 -0.010 0.000 0.986 291 N HN 0.518 nan 8.380 nan 0.000 0.428 292 K N 0.003 120.389 120.400 -0.023 0.000 2.469 292 K HA 0.116 4.436 4.320 -0.000 0.000 0.204 292 K C -0.681 175.934 176.600 0.025 0.000 1.047 292 K CA -0.217 56.078 56.287 0.014 0.000 1.072 292 K CB 1.149 33.675 32.500 0.043 0.000 0.863 292 K HN 0.093 nan 8.250 nan 0.000 0.530 293 S N -0.072 115.617 115.700 -0.019 0.000 2.564 293 S HA 0.634 5.104 4.470 -0.000 0.000 0.274 293 S C -0.784 173.781 174.600 -0.059 0.000 1.124 293 S CA -0.967 57.243 58.200 0.016 0.000 0.869 293 S CB 1.771 65.030 63.200 0.098 0.000 1.105 293 S HN 0.011 nan 8.310 nan 0.000 0.472 294 M N 2.027 121.640 119.600 0.020 0.000 2.321 294 M HA 0.493 4.973 4.480 -0.000 0.000 0.315 294 M C -0.634 175.724 176.300 0.097 0.000 1.052 294 M CA -0.302 54.985 55.300 -0.022 0.000 0.936 294 M CB 2.237 34.827 32.600 -0.016 0.000 1.639 294 M HN 0.840 nan 8.290 nan 0.000 0.433 295 E N 3.546 123.799 120.200 0.089 0.000 2.166 295 E HA 0.622 4.972 4.350 -0.000 0.000 0.275 295 E C -1.653 175.063 176.600 0.194 0.000 0.941 295 E CA -0.471 56.041 56.400 0.186 0.000 0.784 295 E CB 1.334 31.141 29.700 0.179 0.000 1.115 295 E HN 0.622 nan 8.360 nan 0.000 0.399 296 I N 3.477 124.224 120.570 0.295 0.000 2.498 296 I HA 0.214 4.384 4.170 -0.000 0.000 0.290 296 I C -0.232 176.099 176.117 0.355 0.000 1.032 296 I CA -0.641 60.817 61.300 0.264 0.000 1.073 296 I CB 1.981 40.103 38.000 0.204 0.000 1.251 296 I HN 0.512 nan 8.210 nan 0.000 0.426 297 E N 6.142 126.512 120.200 0.284 0.000 2.174 297 E HA 0.528 4.878 4.350 -0.000 0.000 0.282 297 E C -1.587 175.050 176.600 0.061 0.000 0.992 297 E CA -0.532 55.974 56.400 0.176 0.000 0.803 297 E CB 1.506 31.318 29.700 0.186 0.000 1.090 297 E HN 0.370 nan 8.360 nan 0.000 0.396 298 V N 6.045 125.970 119.914 0.018 0.000 2.555 298 V HA 0.426 4.546 4.120 -0.000 0.000 0.302 298 V C -0.203 175.865 176.094 -0.044 0.000 1.038 298 V CA -0.763 61.538 62.300 0.002 0.000 0.887 298 V CB 1.482 33.322 31.823 0.029 0.000 0.991 298 V HN 0.650 nan 8.190 nan 0.000 0.434 299 L N 4.594 125.794 121.223 -0.037 0.000 2.365 299 L HA 0.736 5.076 4.340 -0.000 0.000 0.273 299 L C -0.958 175.897 176.870 -0.024 0.000 1.000 299 L CA -0.910 53.909 54.840 -0.036 0.000 0.819 299 L CB 2.296 44.335 42.059 -0.034 0.000 1.284 299 L HN 0.360 nan 8.230 nan 0.000 0.418 300 V N 0.996 120.902 119.914 -0.013 0.000 2.448 300 V HA 0.486 4.606 4.120 -0.000 0.000 0.295 300 V C -0.782 175.289 176.094 -0.037 0.000 1.025 300 V CA -0.678 61.614 62.300 -0.015 0.000 0.859 300 V CB 1.799 33.627 31.823 0.009 0.000 0.988 300 V HN 0.625 nan 8.190 nan 0.000 0.431 301 D N 2.708 123.065 120.400 -0.072 0.000 2.350 301 D HA 0.825 5.465 4.640 -0.000 0.000 0.238 301 D C -0.389 175.780 176.300 -0.220 0.000 0.989 301 D CA -0.247 53.665 54.000 -0.147 0.000 0.921 301 D CB 2.548 43.287 40.800 -0.102 0.000 1.297 301 D HN 0.757 nan 8.370 nan 0.000 0.490 302 A N 1.141 123.702 122.820 -0.432 0.000 2.359 302 A HA 0.502 4.822 4.320 -0.000 0.000 0.303 302 A C -1.306 176.095 177.584 -0.303 0.000 1.066 302 A CA -0.805 50.975 52.037 -0.428 0.000 0.730 302 A CB 1.120 19.697 19.000 -0.704 0.000 1.211 302 A HN 0.321 nan 8.150 nan 0.000 0.439 303 D N 3.699 124.035 120.400 -0.108 0.000 2.256 303 D HA 0.504 5.144 4.640 -0.000 0.000 0.240 303 D C -2.625 173.696 176.300 0.035 0.000 1.062 303 D CA -1.092 52.898 54.000 -0.015 0.000 0.832 303 D CB 1.742 42.538 40.800 -0.006 0.000 1.135 303 D HN 0.202 nan 8.370 nan 0.000 0.484 304 P HA 0.072 nan 4.420 nan 0.000 0.272 304 P C 0.184 177.514 177.300 0.050 0.000 1.240 304 P CA -0.436 62.716 63.100 0.086 0.000 0.791 304 P CB 1.023 32.788 31.700 0.108 0.000 0.978 305 V N 1.557 121.495 119.914 0.040 0.000 3.017 305 V HA 0.069 4.189 4.120 -0.000 0.000 0.354 305 V C 0.385 176.491 176.094 0.020 0.000 1.389 305 V CA 0.272 62.586 62.300 0.023 0.000 1.163 305 V CB 0.213 32.043 31.823 0.013 0.000 1.178 305 V HN 0.335 nan 8.190 nan 0.000 0.547 306 V N -1.039 118.891 119.914 0.026 0.000 3.294 306 V HA 0.527 4.647 4.120 -0.000 0.000 0.255 306 V C 0.428 176.535 176.094 0.022 0.000 1.528 306 V CA 0.748 63.061 62.300 0.021 0.000 1.086 306 V CB 0.411 32.245 31.823 0.020 0.000 0.906 306 V HN 0.478 nan 8.190 nan 0.000 0.433 307 D N -0.730 119.687 120.400 0.029 0.000 2.812 307 D HA 0.515 5.155 4.640 -0.000 0.000 0.210 307 D C -0.157 176.163 176.300 0.034 0.000 1.260 307 D CA 0.325 54.342 54.000 0.027 0.000 0.817 307 D CB 1.265 42.080 40.800 0.024 0.000 1.694 307 D HN -0.067 nan 8.370 nan 0.000 0.530 308 S N 0.648 116.366 115.700 0.030 0.000 2.768 308 S HA 0.185 4.655 4.470 -0.000 0.000 0.246 308 S C 2.012 176.630 174.600 0.029 0.000 1.006 308 S CA 0.387 58.607 58.200 0.033 0.000 1.075 308 S CB -0.373 62.844 63.200 0.028 0.000 0.786 308 S HN 0.598 nan 8.310 nan 0.000 0.468 309 S N 1.580 117.296 115.700 0.027 0.000 2.389 309 S HA -0.184 4.286 4.470 -0.000 0.000 0.231 309 S C 0.959 175.569 174.600 0.017 0.000 1.052 309 S CA 1.342 59.554 58.200 0.019 0.000 1.053 309 S CB -0.029 63.181 63.200 0.018 0.000 0.886 309 S HN 0.724 nan 8.310 nan 0.000 0.456 310 Q N -0.571 119.244 119.800 0.026 0.000 2.615 310 Q HA 0.485 4.825 4.340 -0.000 0.000 0.298 310 Q C -1.247 174.792 176.000 0.066 0.000 1.023 310 Q CA -0.897 54.926 55.803 0.033 0.000 0.768 310 Q CB 1.229 29.973 28.738 0.010 0.000 1.500 310 Q HN 0.106 nan 8.270 nan 0.000 0.441 311 K N 0.094 120.544 120.400 0.083 0.000 2.209 311 K HA 0.439 4.759 4.320 -0.000 0.000 0.252 311 K C -0.593 176.112 176.600 0.174 0.000 1.062 311 K CA -1.022 55.326 56.287 0.102 0.000 1.003 311 K CB 0.363 32.902 32.500 0.065 0.000 1.495 311 K HN 0.502 nan 8.250 nan 0.000 0.641 312 R N 1.159 121.733 120.500 0.123 0.000 2.583 312 R HA -0.045 4.294 4.340 -0.000 0.000 0.274 312 R C -1.266 175.132 176.300 0.163 0.000 0.998 312 R CA 0.533 56.690 56.100 0.095 0.000 1.081 312 R CB -0.032 30.282 30.300 0.024 0.000 0.940 312 R HN 0.568 nan 8.270 nan 0.000 0.413 313 Y N 0.597 120.909 120.300 0.019 0.000 2.588 313 Y HA 0.442 4.992 4.550 -0.000 0.000 0.343 313 Y C -1.180 174.732 175.900 0.020 0.000 1.065 313 Y CA -1.831 56.278 58.100 0.015 0.000 1.038 313 Y CB 0.689 39.161 38.460 0.020 0.000 1.297 313 Y HN 0.583 nan 8.280 nan 0.000 0.467 314 R N 1.624 122.200 120.500 0.128 0.000 2.267 314 R HA 0.692 5.032 4.340 -0.000 0.000 0.319 314 R C -0.179 176.239 176.300 0.196 0.000 1.067 314 R CA 0.664 56.795 56.100 0.053 0.000 0.936 314 R CB 0.875 31.159 30.300 -0.026 0.000 1.006 314 R HN 0.963 nan 8.270 nan 0.000 0.452 315 A N 3.325 126.226 122.820 0.134 0.000 2.055 315 A HA 0.610 4.930 4.320 -0.000 0.000 0.205 315 A C 0.197 177.922 177.584 0.235 0.000 1.235 315 A CA 0.732 52.907 52.037 0.229 0.000 0.822 315 A CB 0.142 19.207 19.000 0.108 0.000 0.903 315 A HN 0.804 nan 8.150 nan 0.000 0.473 316 A N -1.025 121.894 122.820 0.164 0.000 2.599 316 A HA 0.711 5.031 4.320 -0.000 0.000 0.290 316 A C -0.643 176.928 177.584 -0.021 0.000 1.101 316 A CA 0.204 52.214 52.037 -0.045 0.000 0.674 316 A CB 0.608 19.497 19.000 -0.186 0.000 1.277 316 A HN 1.419 nan 8.150 nan 0.000 0.419 317 S N -0.933 114.662 115.700 -0.174 0.000 2.547 317 S HA 0.976 5.446 4.470 -0.000 0.000 0.270 317 S C -0.649 173.803 174.600 -0.246 0.000 1.150 317 S CA -0.073 58.045 58.200 -0.137 0.000 0.850 317 S CB 1.204 64.391 63.200 -0.021 0.000 1.118 317 S HN 2.638 nan 8.310 nan 0.000 0.461 318 A N 0.705 123.368 122.820 -0.261 0.000 2.608 318 A HA 0.758 5.077 4.320 -0.000 0.000 0.292 318 A C -2.125 175.254 177.584 -0.342 0.000 1.066 318 A CA -0.811 51.059 52.037 -0.280 0.000 0.676 318 A CB 0.748 19.651 19.000 -0.161 0.000 1.277 318 A HN 0.785 nan 8.150 nan 0.000 0.413 319 F N 0.836 120.772 119.950 -0.022 0.000 2.361 319 F HA 0.592 5.119 4.527 -0.000 0.000 0.364 319 F C -0.325 175.456 175.800 -0.032 0.000 1.117 319 F CA -0.384 57.642 58.000 0.043 0.000 1.071 319 F CB 1.042 40.048 39.000 0.010 0.000 1.188 319 F HN 0.419 nan 8.300 nan 0.000 0.464 320 F N 1.393 121.470 119.950 0.213 0.000 2.384 320 F HA 0.445 4.972 4.527 -0.000 0.000 0.338 320 F C 0.662 176.562 175.800 0.166 0.000 1.103 320 F CA -0.195 57.898 58.000 0.154 0.000 1.157 320 F CB 1.311 40.453 39.000 0.236 0.000 1.167 320 F HN 0.240 nan 8.300 nan 0.000 0.529 321 T N 3.149 117.798 114.554 0.158 0.000 2.809 321 T HA 0.407 4.757 4.350 -0.000 0.000 0.284 321 T C -1.099 173.613 174.700 0.020 0.000 0.992 321 T CA -0.518 61.668 62.100 0.143 0.000 0.957 321 T CB 0.380 69.301 68.868 0.088 0.000 0.942 321 T HN 0.247 nan 8.240 nan 0.000 0.439 322 Y N 1.238 121.611 120.300 0.122 0.000 2.567 322 Y HA 0.745 5.295 4.550 -0.000 0.000 0.333 322 Y C 0.092 176.034 175.900 0.070 0.000 1.106 322 Y CA -0.853 57.306 58.100 0.097 0.000 1.157 322 Y CB 1.585 40.097 38.460 0.086 0.000 1.277 322 Y HN 0.327 nan 8.280 nan 0.000 0.490 323 V N 0.798 120.854 119.914 0.237 0.000 2.925 323 V HA 0.437 4.557 4.120 -0.000 0.000 0.311 323 V C -0.896 175.285 176.094 0.146 0.000 1.104 323 V CA -0.877 61.512 62.300 0.148 0.000 0.954 323 V CB 2.311 34.192 31.823 0.097 0.000 1.022 323 V HN 0.728 nan 8.190 nan 0.000 0.427 324 S N 4.653 120.416 115.700 0.104 0.000 2.462 324 S HA 0.791 5.261 4.470 -0.000 0.000 0.294 324 S C -1.041 173.597 174.600 0.064 0.000 1.144 324 S CA -0.465 57.786 58.200 0.085 0.000 1.088 324 S CB 0.566 63.810 63.200 0.072 0.000 1.009 324 S HN 0.525 nan 8.310 nan 0.000 0.484 325 L N 3.854 125.112 121.223 0.059 0.000 2.346 325 L HA 0.539 4.879 4.340 -0.000 0.000 0.274 325 L C 0.629 177.521 176.870 0.035 0.000 1.007 325 L CA -0.825 54.042 54.840 0.046 0.000 0.818 325 L CB 2.311 44.399 42.059 0.048 0.000 1.284 325 L HN 0.844 nan 8.230 nan 0.000 0.424 326 S N 0.609 116.326 115.700 0.028 0.000 2.641 326 S HA 0.088 4.558 4.470 -0.000 0.000 0.261 326 S C 0.677 175.290 174.600 0.021 0.000 1.257 326 S CA -0.270 57.943 58.200 0.022 0.000 0.983 326 S CB 1.174 64.385 63.200 0.018 0.000 0.990 326 S HN 0.653 nan 8.310 nan 0.000 0.572 327 Q N 0.429 120.240 119.800 0.017 0.000 2.124 327 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 327 Q C 1.783 177.793 176.000 0.016 0.000 0.977 327 Q CA 2.065 57.878 55.803 0.016 0.000 0.850 327 Q CB -0.555 28.191 28.738 0.012 0.000 0.901 327 Q HN 0.873 nan 8.270 nan 0.000 0.429 328 E N -1.676 118.533 120.200 0.015 0.000 2.274 328 E HA 0.079 4.429 4.350 -0.000 0.000 0.194 328 E C 0.834 177.444 176.600 0.017 0.000 0.996 328 E CA 0.855 57.264 56.400 0.014 0.000 0.840 328 E CB 0.042 29.750 29.700 0.013 0.000 0.772 328 E HN 0.493 nan 8.360 nan 0.000 0.491 329 G N -1.031 107.781 108.800 0.020 0.000 2.148 329 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.203 329 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.203 329 G C 0.337 175.251 174.900 0.024 0.000 0.993 329 G CA -0.036 45.078 45.100 0.023 0.000 0.661 329 G HN 0.484 nan 8.290 nan 0.000 0.518 330 R N 0.090 120.604 120.500 0.023 0.000 2.500 330 R HA 0.859 5.199 4.340 -0.000 0.000 0.275 330 R C 0.660 176.977 176.300 0.028 0.000 1.051 330 R CA 0.531 56.645 56.100 0.023 0.000 1.088 330 R CB 0.842 31.153 30.300 0.019 0.000 1.063 330 R HN 1.216 nan 8.270 nan 0.000 0.511 331 S N 1.042 116.759 115.700 0.030 0.000 2.505 331 S HA 0.484 4.953 4.470 -0.000 0.000 0.276 331 S C -0.536 174.083 174.600 0.032 0.000 1.274 331 S CA -0.473 57.748 58.200 0.036 0.000 1.053 331 S CB 0.029 63.252 63.200 0.039 0.000 0.919 331 S HN 0.428 nan 8.310 nan 0.000 0.490 332 L N 7.165 128.408 121.223 0.034 0.000 2.334 332 L HA 0.598 4.938 4.340 -0.000 0.000 0.275 332 L C -1.948 174.938 176.870 0.026 0.000 1.036 332 L CA -2.231 52.625 54.840 0.027 0.000 0.807 332 L CB 0.961 43.036 42.059 0.026 0.000 1.231 332 L HN 0.468 nan 8.230 nan 0.000 0.438 333 P HA 0.044 nan 4.420 nan 0.000 0.266 333 P C -0.709 176.599 177.300 0.014 0.000 1.195 333 P CA -0.007 63.100 63.100 0.012 0.000 0.768 333 P CB 0.707 32.410 31.700 0.005 0.000 0.838 334 V N 5.479 125.401 119.914 0.013 0.000 2.513 334 V HA 0.289 4.409 4.120 -0.000 0.000 0.299 334 V C -2.042 174.076 176.094 0.041 0.000 1.035 334 V CA -2.148 60.174 62.300 0.036 0.000 0.889 334 V CB 1.395 33.239 31.823 0.035 0.000 0.988 334 V HN 0.509 nan 8.190 nan 0.000 0.440 335 P HA 0.053 nan 4.420 nan 0.000 0.262 335 P C -0.593 176.792 177.300 0.142 0.000 1.182 335 P CA -0.038 63.066 63.100 0.007 0.000 0.761 335 P CB 0.246 31.829 31.700 -0.194 0.000 0.795 336 Q N 1.748 121.582 119.800 0.056 0.000 2.352 336 Q HA 0.183 4.523 4.340 -0.000 0.000 0.260 336 Q C -0.141 175.938 176.000 0.132 0.000 0.976 336 Q CA -0.410 55.431 55.803 0.063 0.000 0.881 336 Q CB 0.458 29.201 28.738 0.008 0.000 1.235 336 Q HN 0.371 nan 8.270 nan 0.000 0.419 337 L N 3.091 124.397 121.223 0.139 0.000 2.305 337 L HA 0.253 4.593 4.340 -0.000 0.000 0.281 337 L C -0.671 176.246 176.870 0.077 0.000 1.085 337 L CA -0.378 54.562 54.840 0.168 0.000 0.813 337 L CB 1.040 43.194 42.059 0.157 0.000 1.157 337 L HN 0.389 nan 8.230 nan 0.000 0.436 338 V N 4.301 124.235 119.914 0.033 0.000 2.313 338 V HA 0.640 4.760 4.120 -0.000 0.000 0.278 338 V C -2.459 173.611 176.094 -0.039 0.000 1.017 338 V CA -1.904 60.362 62.300 -0.058 0.000 0.823 338 V CB 0.584 32.372 31.823 -0.058 0.000 1.010 338 V HN 0.709 nan 8.190 nan 0.000 0.443 339 P HA 0.436 nan 4.420 nan 0.000 0.274 339 P C 0.136 177.413 177.300 -0.039 0.000 1.231 339 P CA -0.104 62.975 63.100 -0.035 0.000 0.790 339 P CB 1.384 33.041 31.700 -0.073 0.000 0.951 340 E N -0.854 119.344 120.200 -0.003 0.000 2.564 340 E HA 0.031 4.381 4.350 -0.000 0.000 0.203 340 E C 0.512 177.114 176.600 0.003 0.000 0.867 340 E CA 0.268 56.665 56.400 -0.005 0.000 1.250 340 E CB 0.081 29.785 29.700 0.006 0.000 1.215 340 E HN 0.573 nan 8.360 nan 0.000 0.566 341 T N -0.555 114.009 114.554 0.018 0.000 2.810 341 T HA 0.142 4.491 4.350 -0.000 0.000 0.277 341 T C 1.159 175.873 174.700 0.023 0.000 0.973 341 T CA -0.613 61.500 62.100 0.021 0.000 0.949 341 T CB 1.107 69.992 68.868 0.028 0.000 1.075 341 T HN -0.182 nan 8.240 nan 0.000 0.537 342 E N 0.925 121.140 120.200 0.024 0.000 2.023 342 E HA -0.152 4.198 4.350 -0.000 0.000 0.196 342 E C 1.822 178.446 176.600 0.040 0.000 1.003 342 E CA 1.645 58.061 56.400 0.026 0.000 0.809 342 E CB -0.571 29.144 29.700 0.024 0.000 0.755 342 E HN 0.695 nan 8.360 nan 0.000 0.449 343 D N 0.995 121.423 120.400 0.045 0.000 2.144 343 D HA -0.125 4.515 4.640 -0.000 0.000 0.199 343 D C 1.853 178.202 176.300 0.082 0.000 0.984 343 D CA 0.877 54.912 54.000 0.060 0.000 0.834 343 D CB -0.335 40.498 40.800 0.056 0.000 0.955 343 D HN 0.340 nan 8.370 nan 0.000 0.465 344 E N 0.536 120.784 120.200 0.081 0.000 2.110 344 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 344 E C 1.915 178.597 176.600 0.137 0.000 0.988 344 E CA 0.847 57.313 56.400 0.109 0.000 0.804 344 E CB 0.019 29.770 29.700 0.085 0.000 0.745 344 E HN 0.286 nan 8.360 nan 0.000 0.458 345 K N 0.809 121.260 120.400 0.085 0.000 2.103 345 K HA -0.110 4.210 4.320 -0.000 0.000 0.204 345 K C 2.155 178.835 176.600 0.133 0.000 1.052 345 K CA 0.814 57.149 56.287 0.079 0.000 0.945 345 K CB 0.005 32.517 32.500 0.020 0.000 0.722 345 K HN -0.065 nan 8.250 nan 0.000 0.443 346 K N 1.341 121.802 120.400 0.102 0.000 2.001 346 K HA -0.126 4.194 4.320 -0.000 0.000 0.208 346 K C 2.112 178.778 176.600 0.109 0.000 1.048 346 K CA 1.266 57.607 56.287 0.091 0.000 0.932 346 K CB 0.075 32.614 32.500 0.065 0.000 0.715 346 K HN -0.011 nan 8.250 nan 0.000 0.437 347 R N -0.511 120.065 120.500 0.126 0.000 2.096 347 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 347 R C 2.286 178.666 176.300 0.133 0.000 1.127 347 R CA 1.573 57.745 56.100 0.119 0.000 0.968 347 R CB -0.399 29.987 30.300 0.143 0.000 0.861 347 R HN 0.246 nan 8.270 nan 0.000 0.440 348 F N 1.953 121.944 119.950 0.069 0.000 2.134 348 F HA -0.226 4.301 4.527 -0.000 0.000 0.299 348 F C 2.346 178.183 175.800 0.061 0.000 1.097 348 F CA 1.741 59.816 58.000 0.125 0.000 1.264 348 F CB -0.057 39.021 39.000 0.130 0.000 1.001 348 F HN -0.079 nan 8.300 nan 0.000 0.479 349 E N 0.660 121.024 120.200 0.272 0.000 2.031 349 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 349 E C 2.065 178.623 176.600 -0.071 0.000 0.994 349 E CA 1.970 58.445 56.400 0.124 0.000 0.800 349 E CB -0.312 29.452 29.700 0.106 0.000 0.752 349 E HN 0.550 nan 8.360 nan 0.000 0.447 350 E N -0.716 119.439 120.200 -0.075 0.000 2.085 350 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 350 E C 2.070 178.479 176.600 -0.319 0.000 0.994 350 E CA 0.977 57.286 56.400 -0.152 0.000 0.801 350 E CB -0.398 29.243 29.700 -0.098 0.000 0.743 350 E HN 0.416 nan 8.360 nan 0.000 0.453 351 G N 1.801 110.359 108.800 -0.404 0.000 2.459 351 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.217 351 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.217 351 G C 1.472 175.680 174.900 -1.154 0.000 1.183 351 G CA 1.067 45.754 45.100 -0.688 0.000 0.776 351 G HN 0.153 nan 8.290 nan 0.000 0.552 352 K N 0.405 120.040 120.400 -1.276 0.000 2.113 352 K HA -0.071 4.249 4.320 -0.000 0.000 0.208 352 K C 2.608 178.931 176.600 -0.461 0.000 1.047 352 K CA 1.525 57.172 56.287 -1.067 0.000 0.928 352 K CB -0.644 31.627 32.500 -0.382 0.000 0.716 352 K HN 0.254 nan 8.250 nan 0.000 0.446 353 G N 1.034 109.634 108.800 -0.334 0.000 2.480 353 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.216 353 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.216 353 G C 1.438 176.209 174.900 -0.214 0.000 1.200 353 G CA 0.800 45.776 45.100 -0.207 0.000 0.782 353 G HN 0.316 nan 8.290 nan 0.000 0.554 354 R N -1.045 119.286 120.500 -0.281 0.000 2.152 354 R HA -0.086 4.254 4.340 -0.000 0.000 0.232 354 R C 2.292 178.479 176.300 -0.189 0.000 1.117 354 R CA 1.242 57.195 56.100 -0.246 0.000 0.981 354 R CB -0.462 29.634 30.300 -0.341 0.000 0.870 354 R HN 0.551 nan 8.270 nan 0.000 0.451 355 Y N 1.445 121.523 120.300 -0.370 0.000 2.163 355 Y HA -0.144 4.406 4.550 -0.000 0.000 0.288 355 Y C 1.887 177.697 175.900 -0.150 0.000 1.136 355 Y CA 1.359 59.308 58.100 -0.251 0.000 1.147 355 Y CB -0.270 37.992 38.460 -0.330 0.000 0.987 355 Y HN -0.095 nan 8.280 nan 0.000 0.509 356 L N -0.023 121.081 121.223 -0.199 0.000 2.017 356 L HA -0.276 4.064 4.340 -0.000 0.000 0.208 356 L C 2.590 179.332 176.870 -0.213 0.000 1.073 356 L CA 1.810 56.516 54.840 -0.222 0.000 0.745 356 L CB -0.743 41.264 42.059 -0.086 0.000 0.894 356 L HN 0.265 nan 8.230 nan 0.000 0.432 357 Q N -0.590 119.111 119.800 -0.165 0.000 2.096 357 Q HA -0.248 4.092 4.340 -0.000 0.000 0.204 357 Q C 2.338 178.251 176.000 -0.146 0.000 0.982 357 Q CA 1.807 57.530 55.803 -0.133 0.000 0.850 357 Q CB -0.153 28.520 28.738 -0.109 0.000 0.901 357 Q HN 0.484 nan 8.270 nan 0.000 0.422 358 M N 0.057 119.552 119.600 -0.175 0.000 2.117 358 M HA -0.208 4.272 4.480 -0.000 0.000 0.262 358 M C 2.052 178.241 176.300 -0.184 0.000 1.065 358 M CA 1.401 56.605 55.300 -0.160 0.000 1.114 358 M CB -0.115 32.396 32.600 -0.148 0.000 1.361 358 M HN 0.049 nan 8.290 nan 0.000 0.408 359 K N 0.367 120.600 120.400 -0.279 0.000 2.063 359 K HA -0.057 4.263 4.320 -0.000 0.000 0.208 359 K C 1.017 177.527 176.600 -0.149 0.000 1.048 359 K CA 0.928 57.068 56.287 -0.245 0.000 0.928 359 K CB -0.222 32.077 32.500 -0.336 0.000 0.713 359 K HN 0.314 nan 8.250 nan 0.000 0.442 360 A N 0.000 122.739 122.820 -0.135 0.000 2.254 360 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 360 A CA 0.000 51.982 52.037 -0.091 0.000 0.836 360 A CB 0.000 18.951 19.000 -0.081 0.000 0.831 360 A HN 0.000 nan 8.150 nan 0.000 0.486