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 2d4i_1_B DATA FIRST_RESID 201 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 201 K C 0.000 176.607 176.600 0.011 0.000 0.988 201 K CA 0.000 56.255 56.287 -0.052 0.000 0.838 201 K CB 0.000 32.395 32.500 -0.176 0.000 1.064 202 V N 4.618 124.524 119.914 -0.012 0.000 2.347 202 V HA 0.461 4.581 4.120 -0.000 0.000 0.280 202 V C -0.382 175.733 176.094 0.034 0.000 1.021 202 V CA -0.600 61.754 62.300 0.091 0.000 0.847 202 V CB 0.589 32.468 31.823 0.094 0.000 0.990 202 V HN 0.562 nan 8.190 nan 0.000 0.444 203 F N 2.514 122.486 119.950 0.037 0.000 2.389 203 F HA 0.581 5.108 4.527 -0.001 0.000 0.337 203 F C 1.313 177.045 175.800 -0.112 0.000 1.112 203 F CA 0.424 58.381 58.000 -0.071 0.000 1.192 203 F CB 0.932 39.825 39.000 -0.179 0.000 1.185 203 F HN 0.580 nan 8.300 nan 0.000 0.552 204 G N 1.945 110.775 108.800 0.050 0.000 2.539 204 G HA2 0.174 4.134 3.960 -0.000 0.000 0.258 204 G HA3 0.174 4.134 3.960 -0.000 0.000 0.258 204 G C 0.800 175.572 174.900 -0.213 0.000 1.202 204 G CA -0.539 44.550 45.100 -0.020 0.000 0.851 204 G HN 0.793 nan 8.290 nan 0.000 0.556 205 R N -0.034 120.341 120.500 -0.208 0.000 2.070 205 R HA -0.115 4.225 4.340 -0.000 0.000 0.233 205 R C 2.318 178.522 176.300 -0.159 0.000 1.137 205 R CA 2.101 58.021 56.100 -0.301 0.000 0.945 205 R CB -0.614 29.746 30.300 0.100 0.000 0.845 205 R HN 0.531 nan 8.270 nan 0.000 0.430 206 c N 0.616 119.192 118.600 -0.040 0.000 2.446 206 c HA 0.017 4.587 4.570 -0.000 0.000 0.279 206 c C 2.480 176.564 174.090 -0.010 0.000 1.366 206 c CA 0.455 56.779 56.329 -0.008 0.000 1.763 206 c CB -0.652 41.868 42.510 0.016 0.000 1.929 206 c HN 0.650 nan 8.230 nan 0.000 0.509 207 E N 0.800 121.005 120.200 0.008 0.000 2.077 207 E HA -0.238 4.111 4.350 -0.000 0.000 0.193 207 E C 2.056 178.717 176.600 0.101 0.000 0.989 207 E CA 1.117 57.568 56.400 0.086 0.000 0.800 207 E CB -0.170 29.611 29.700 0.136 0.000 0.746 207 E HN 0.497 nan 8.360 nan 0.000 0.452 208 L N 0.957 122.158 121.223 -0.036 0.000 2.046 208 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 208 L C 2.323 179.054 176.870 -0.231 0.000 1.077 208 L CA 2.147 56.772 54.840 -0.359 0.000 0.747 208 L CB -0.757 40.920 42.059 -0.636 0.000 0.896 208 L HN 0.187 nan 8.230 nan 0.000 0.432 209 A N -0.499 122.242 122.820 -0.131 0.000 1.908 209 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 209 A C 2.450 180.013 177.584 -0.034 0.000 1.181 209 A CA 2.015 54.021 52.037 -0.051 0.000 0.627 209 A CB -1.189 17.816 19.000 0.009 0.000 0.818 209 A HN 0.577 nan 8.150 nan 0.000 0.445 210 A N -0.299 122.509 122.820 -0.019 0.000 1.898 210 A HA 0.188 4.508 4.320 -0.000 0.000 0.216 210 A C 2.512 180.095 177.584 -0.002 0.000 1.181 210 A CA 2.058 54.094 52.037 -0.001 0.000 0.620 210 A CB -1.001 18.008 19.000 0.015 0.000 0.819 210 A HN 1.066 nan 8.150 nan 0.000 0.442 211 A N -0.561 122.260 122.820 0.002 0.000 1.902 211 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 211 A C 2.259 179.873 177.584 0.051 0.000 1.181 211 A CA 1.781 53.847 52.037 0.048 0.000 0.623 211 A CB -0.540 18.482 19.000 0.036 0.000 0.818 211 A HN 0.527 nan 8.150 nan 0.000 0.443 212 M N -0.908 118.643 119.600 -0.082 0.000 2.117 212 M HA -0.159 4.321 4.480 -0.000 0.000 0.262 212 M C 2.279 178.526 176.300 -0.089 0.000 1.065 212 M CA 2.013 57.231 55.300 -0.135 0.000 1.114 212 M CB -0.294 32.188 32.600 -0.197 0.000 1.361 212 M HN 0.462 nan 8.290 nan 0.000 0.408 213 K N 0.457 120.827 120.400 -0.051 0.000 2.057 213 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 213 K C 2.115 178.686 176.600 -0.048 0.000 1.049 213 K CA 1.443 57.709 56.287 -0.035 0.000 0.931 213 K CB -0.088 32.406 32.500 -0.011 0.000 0.714 213 K HN 0.146 nan 8.250 nan 0.000 0.440 214 R N -0.430 120.036 120.500 -0.057 0.000 2.120 214 R HA -0.133 4.207 4.340 -0.000 0.000 0.234 214 R C 0.986 177.155 176.300 -0.218 0.000 1.123 214 R CA 1.693 57.713 56.100 -0.133 0.000 0.975 214 R CB -0.080 30.123 30.300 -0.161 0.000 0.866 214 R HN 0.378 nan 8.270 nan 0.000 0.446 215 H N -1.833 117.163 119.070 -0.124 0.000 2.524 215 H HA 0.245 4.801 4.556 -0.000 0.000 0.280 215 H C 0.709 175.920 175.328 -0.195 0.000 1.018 215 H CA 0.608 56.562 56.048 -0.157 0.000 1.165 215 H CB 1.118 30.765 29.762 -0.193 0.000 1.411 215 H HN 0.481 nan 8.280 nan 0.000 0.569 216 G N 0.540 109.293 108.800 -0.078 0.000 2.132 216 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.228 216 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.228 216 G C 0.883 175.705 174.900 -0.129 0.000 1.000 216 G CA 0.315 45.369 45.100 -0.077 0.000 0.693 216 G HN 0.439 nan 8.290 nan 0.000 0.515 217 L N -0.043 121.036 121.223 -0.239 0.000 2.418 217 L HA 0.155 4.495 4.340 -0.000 0.000 0.218 217 L C 1.268 178.093 176.870 -0.075 0.000 1.125 217 L CA 0.346 54.950 54.840 -0.394 0.000 0.835 217 L CB 0.014 41.544 42.059 -0.882 0.000 0.953 217 L HN 0.259 nan 8.230 nan 0.000 0.454 218 D N 1.115 121.531 120.400 0.027 0.000 2.382 218 D HA -0.043 4.597 4.640 -0.000 0.000 0.259 218 D C 0.485 176.897 176.300 0.185 0.000 1.224 218 D CA 0.422 54.507 54.000 0.142 0.000 0.894 218 D CB 0.197 41.055 40.800 0.097 0.000 1.127 218 D HN 0.038 nan 8.370 nan 0.000 0.487 219 N N 2.408 121.267 118.700 0.265 0.000 2.850 219 N HA -0.297 4.443 4.740 -0.000 0.000 0.249 219 N C -0.758 174.891 175.510 0.232 0.000 1.060 219 N CA 0.312 53.490 53.050 0.213 0.000 0.825 219 N CB -1.964 36.592 38.487 0.114 0.000 1.132 219 N HN 0.545 nan 8.380 nan 0.000 0.564 220 Y N 2.364 122.793 120.300 0.216 0.000 2.569 220 Y HA 0.075 4.625 4.550 -0.000 0.000 0.332 220 Y C 1.193 177.269 175.900 0.292 0.000 1.120 220 Y CA 0.388 58.601 58.100 0.189 0.000 1.416 220 Y CB 0.418 38.936 38.460 0.097 0.000 1.210 220 Y HN 0.036 nan 8.280 nan 0.000 0.528 221 R N 4.083 124.416 120.500 -0.279 0.000 3.627 221 R HA -0.203 4.137 4.340 -0.000 0.000 0.281 221 R C 0.963 177.214 176.300 -0.081 0.000 1.140 221 R CA 0.932 56.935 56.100 -0.162 0.000 0.761 221 R CB -2.084 28.152 30.300 -0.106 0.000 1.181 221 R HN 1.441 nan 8.270 nan 0.000 0.472 222 G N -2.175 106.579 108.800 -0.076 0.000 2.157 222 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.248 222 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.248 222 G C -0.287 174.468 174.900 -0.242 0.000 0.979 222 G CA 0.340 45.335 45.100 -0.175 0.000 0.650 222 G HN 0.337 nan 8.290 nan 0.000 0.529 223 Y N 2.347 122.712 120.300 0.108 0.000 2.353 223 Y HA 0.538 5.088 4.550 -0.000 0.000 0.340 223 Y C 1.201 177.213 175.900 0.186 0.000 0.972 223 Y CA -0.358 57.777 58.100 0.058 0.000 1.157 223 Y CB 1.222 39.593 38.460 -0.149 0.000 1.157 223 Y HN 0.381 nan 8.280 nan 0.000 0.495 224 S N 2.487 118.335 115.700 0.246 0.000 2.576 224 S HA -0.006 4.464 4.470 -0.000 0.000 0.272 224 S C 1.186 175.982 174.600 0.327 0.000 1.352 224 S CA -0.733 57.614 58.200 0.244 0.000 1.021 224 S CB 0.760 64.062 63.200 0.170 0.000 0.887 224 S HN 0.752 nan 8.310 nan 0.000 0.542 225 L N 2.845 124.253 121.223 0.309 0.000 2.081 225 L HA 0.037 4.377 4.340 -0.000 0.000 0.212 225 L C 2.448 179.491 176.870 0.289 0.000 1.080 225 L CA 2.473 57.510 54.840 0.329 0.000 0.754 225 L CB -1.545 40.629 42.059 0.193 0.000 0.893 225 L HN 1.018 nan 8.230 nan 0.000 0.433 226 G N -1.036 107.911 108.800 0.245 0.000 2.450 226 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.220 226 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.220 226 G C 1.504 176.533 174.900 0.214 0.000 1.130 226 G CA 0.776 46.040 45.100 0.274 0.000 0.760 226 G HN 0.468 nan 8.290 nan 0.000 0.557 227 N N 0.269 119.061 118.700 0.154 0.000 2.104 227 N HA -0.126 4.614 4.740 -0.000 0.000 0.190 227 N C 1.970 177.382 175.510 -0.164 0.000 1.024 227 N CA 1.293 54.372 53.050 0.048 0.000 0.853 227 N CB -0.303 38.118 38.487 -0.110 0.000 1.008 227 N HN 0.610 nan 8.380 nan 0.000 0.424 228 W N 1.020 122.274 121.300 -0.076 0.000 2.409 228 W HA -0.015 4.645 4.660 -0.000 0.000 0.299 228 W C 2.364 178.769 176.519 -0.191 0.000 1.203 228 W CA 0.025 57.235 57.345 -0.225 0.000 1.298 228 W CB -0.693 28.640 29.460 -0.213 0.000 1.127 228 W HN -0.193 nan 8.180 nan 0.000 0.528 229 V N -0.353 119.627 119.914 0.110 0.000 2.307 229 V HA -0.342 3.778 4.120 -0.000 0.000 0.245 229 V C 2.187 178.187 176.094 -0.156 0.000 1.045 229 V CA 1.751 64.083 62.300 0.053 0.000 1.024 229 V CB -1.282 30.629 31.823 0.146 0.000 0.651 229 V HN 0.419 nan 8.190 nan 0.000 0.449 230 c N 0.408 118.763 118.600 -0.409 0.000 2.429 230 c HA -0.128 4.442 4.570 -0.000 0.000 0.277 230 c C 3.107 177.001 174.090 -0.326 0.000 1.262 230 c CA 0.909 56.738 56.329 -0.832 0.000 1.733 230 c CB -1.241 40.896 42.510 -0.621 0.000 2.010 230 c HN 0.591 nan 8.230 nan 0.000 0.483 231 A N 0.399 123.149 122.820 -0.116 0.000 1.883 231 A HA 0.033 4.352 4.320 -0.000 0.000 0.217 231 A C 2.488 179.985 177.584 -0.145 0.000 1.186 231 A CA 2.455 54.442 52.037 -0.084 0.000 0.624 231 A CB -1.249 17.553 19.000 -0.330 0.000 0.822 231 A HN 0.865 nan 8.150 nan 0.000 0.444 232 A N -0.234 122.496 122.820 -0.150 0.000 1.902 232 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 232 A C 2.062 179.495 177.584 -0.253 0.000 1.181 232 A CA 2.436 54.424 52.037 -0.081 0.000 0.623 232 A CB -0.433 18.608 19.000 0.067 0.000 0.818 232 A HN 0.480 nan 8.150 nan 0.000 0.443 233 K N -0.518 119.535 120.400 -0.578 0.000 2.032 233 K HA -0.123 4.196 4.320 -0.000 0.000 0.209 233 K C 1.265 177.320 176.600 -0.908 0.000 1.048 233 K CA 2.013 57.538 56.287 -1.271 0.000 0.927 233 K CB -0.633 30.877 32.500 -1.651 0.000 0.712 233 K HN 0.399 nan 8.250 nan 0.000 0.441 234 F N 0.893 120.640 119.950 -0.339 0.000 2.569 234 F HA 0.155 4.682 4.527 -0.000 0.000 0.295 234 F C 2.074 177.811 175.800 -0.104 0.000 1.115 234 F CA 0.407 58.292 58.000 -0.191 0.000 1.450 234 F CB 0.037 38.946 39.000 -0.152 0.000 1.107 234 F HN 0.042 nan 8.300 nan 0.000 0.563 235 E N -0.083 120.139 120.200 0.038 0.000 2.072 235 E HA -0.096 4.254 4.350 -0.000 0.000 0.190 235 E C 1.896 178.510 176.600 0.023 0.000 0.982 235 E CA 1.740 58.180 56.400 0.067 0.000 0.803 235 E CB -0.303 29.455 29.700 0.096 0.000 0.755 235 E HN 0.408 nan 8.360 nan 0.000 0.453 236 S N -0.934 114.741 115.700 -0.042 0.000 2.817 236 S HA 0.103 4.572 4.470 -0.000 0.000 0.262 236 S C 0.438 174.996 174.600 -0.070 0.000 1.051 236 S CA -0.060 58.128 58.200 -0.020 0.000 1.185 236 S CB 0.265 63.485 63.200 0.033 0.000 1.152 236 S HN 0.028 nan 8.310 nan 0.000 0.653 237 N N 1.287 119.853 118.700 -0.223 0.000 2.735 237 N HA -0.210 4.530 4.740 -0.000 0.000 0.248 237 N C -0.566 174.849 175.510 -0.158 0.000 1.083 237 N CA 0.919 53.772 53.050 -0.329 0.000 0.703 237 N CB -2.238 36.154 38.487 -0.158 0.000 1.005 237 N HN 0.585 nan 8.380 nan 0.000 0.550 238 F N -3.347 116.581 119.950 -0.038 0.000 3.057 238 F HA -0.262 4.265 4.527 -0.001 0.000 0.287 238 F C 0.790 176.654 175.800 0.107 0.000 0.834 238 F CA 0.590 58.604 58.000 0.024 0.000 1.147 238 F CB -2.051 36.987 39.000 0.062 0.000 1.245 238 F HN 0.350 nan 8.300 nan 0.000 0.509 239 N N 0.744 119.572 118.700 0.213 0.000 2.437 239 N HA 0.283 5.023 4.740 -0.000 0.000 0.259 239 N C 1.180 176.784 175.510 0.156 0.000 0.983 239 N CA 0.555 53.706 53.050 0.168 0.000 0.937 239 N CB 1.271 39.817 38.487 0.098 0.000 1.122 239 N HN 0.195 nan 8.380 nan 0.000 0.499 240 T N 0.498 115.161 114.554 0.182 0.000 2.929 240 T HA -0.088 4.262 4.350 -0.000 0.000 0.271 240 T C 1.014 175.785 174.700 0.119 0.000 1.085 240 T CA 1.053 63.248 62.100 0.158 0.000 1.125 240 T CB 0.063 69.038 68.868 0.178 0.000 0.874 240 T HN 0.388 nan 8.240 nan 0.000 0.494 241 Q N 0.765 120.625 119.800 0.100 0.000 2.360 241 Q HA 0.448 4.788 4.340 -0.000 0.000 0.202 241 Q C 0.888 176.935 176.000 0.079 0.000 0.915 241 Q CA 0.070 55.926 55.803 0.088 0.000 0.943 241 Q CB 0.128 28.906 28.738 0.067 0.000 1.064 241 Q HN 0.746 nan 8.270 nan 0.000 0.511 242 A N 1.842 124.707 122.820 0.075 0.000 2.546 242 A HA 0.270 4.590 4.320 -0.000 0.000 0.243 242 A C 0.450 178.053 177.584 0.032 0.000 1.063 242 A CA 0.427 52.493 52.037 0.049 0.000 0.757 242 A CB 0.008 19.038 19.000 0.050 0.000 0.991 242 A HN 0.229 nan 8.150 nan 0.000 0.503 243 T N 0.261 114.805 114.554 -0.017 0.000 2.909 243 T HA 0.627 4.977 4.350 -0.000 0.000 0.299 243 T C -0.903 173.733 174.700 -0.105 0.000 1.073 243 T CA -0.910 61.121 62.100 -0.115 0.000 0.999 243 T CB 1.623 70.403 68.868 -0.146 0.000 1.098 243 T HN 0.737 nan 8.240 nan 0.000 0.477 244 N N 1.594 120.199 118.700 -0.159 0.000 2.519 244 N HA 0.196 4.936 4.740 -0.000 0.000 0.291 244 N C -0.988 174.450 175.510 -0.121 0.000 1.107 244 N CA -0.616 52.375 53.050 -0.098 0.000 0.904 244 N CB 1.688 40.148 38.487 -0.045 0.000 1.500 244 N HN 0.482 nan 8.380 nan 0.000 0.510 245 R N 2.415 122.860 120.500 -0.091 0.000 2.389 245 R HA 0.233 4.573 4.340 -0.000 0.000 0.295 245 R C -0.505 175.771 176.300 -0.040 0.000 1.075 245 R CA -0.124 55.933 56.100 -0.072 0.000 1.005 245 R CB 0.418 30.688 30.300 -0.051 0.000 0.987 245 R HN 0.629 nan 8.270 nan 0.000 0.452 246 N N -0.925 117.757 118.700 -0.031 0.000 2.459 246 N HA 0.115 4.855 4.740 -0.000 0.000 0.288 246 N C 1.125 176.628 175.510 -0.012 0.000 1.186 246 N CA -0.437 52.605 53.050 -0.013 0.000 0.917 246 N CB 1.291 39.776 38.487 -0.002 0.000 1.219 246 N HN 0.477 nan 8.380 nan 0.000 0.525 247 T N -3.018 111.532 114.554 -0.006 0.000 2.962 247 T HA -0.149 4.201 4.350 -0.000 0.000 0.270 247 T C 0.601 175.295 174.700 -0.010 0.000 1.088 247 T CA 1.329 63.425 62.100 -0.006 0.000 1.127 247 T CB -0.499 68.368 68.868 -0.002 0.000 0.883 247 T HN 0.671 nan 8.240 nan 0.000 0.493 248 D N 0.105 120.498 120.400 -0.012 0.000 2.339 248 D HA 0.387 5.026 4.640 -0.000 0.000 0.217 248 D C 1.576 177.857 176.300 -0.033 0.000 1.050 248 D CA 0.360 54.348 54.000 -0.021 0.000 0.856 248 D CB -0.413 40.376 40.800 -0.018 0.000 0.922 248 D HN 0.516 nan 8.370 nan 0.000 0.518 249 G N 0.123 108.907 108.800 -0.027 0.000 2.176 249 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.232 249 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.232 249 G C 0.491 175.377 174.900 -0.023 0.000 0.986 249 G CA 0.241 45.325 45.100 -0.027 0.000 0.643 249 G HN 0.766 nan 8.290 nan 0.000 0.522 250 S N -0.465 115.220 115.700 -0.025 0.000 2.669 250 S HA 0.800 5.269 4.470 -0.000 0.000 0.270 250 S C -0.102 174.495 174.600 -0.006 0.000 1.225 250 S CA 0.591 58.788 58.200 -0.005 0.000 0.991 250 S CB 2.249 65.443 63.200 -0.011 0.000 0.987 250 S HN 0.701 nan 8.310 nan 0.000 0.552 251 T N 1.550 116.112 114.554 0.012 0.000 2.916 251 T HA 0.427 4.777 4.350 -0.000 0.000 0.298 251 T C -1.723 172.883 174.700 -0.156 0.000 1.031 251 T CA -0.741 61.271 62.100 -0.146 0.000 0.993 251 T CB 1.380 70.057 68.868 -0.318 0.000 1.045 251 T HN 0.642 nan 8.240 nan 0.000 0.454 252 D N 2.067 122.345 120.400 -0.204 0.000 2.249 252 D HA 0.363 5.003 4.640 -0.000 0.000 0.246 252 D C -0.855 175.316 176.300 -0.214 0.000 1.114 252 D CA 0.066 54.024 54.000 -0.070 0.000 0.854 252 D CB 1.029 41.834 40.800 0.010 0.000 1.132 252 D HN 0.430 nan 8.370 nan 0.000 0.461 253 Y N 0.363 120.720 120.300 0.094 0.000 2.409 253 Y HA 0.498 5.048 4.550 -0.000 0.000 0.343 253 Y C 1.123 177.073 175.900 0.084 0.000 0.973 253 Y CA -0.358 57.789 58.100 0.080 0.000 1.064 253 Y CB 2.207 40.712 38.460 0.074 0.000 1.207 253 Y HN 0.655 nan 8.280 nan 0.000 0.452 254 G N 1.870 110.799 108.800 0.214 0.000 2.681 254 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.220 254 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.220 254 G C 0.568 175.540 174.900 0.120 0.000 1.353 254 G CA -0.089 45.106 45.100 0.158 0.000 0.872 254 G HN 0.850 nan 8.290 nan 0.000 0.557 255 I N -0.324 120.301 120.570 0.092 0.000 2.423 255 I HA 0.011 4.181 4.170 -0.000 0.000 0.254 255 I C 1.961 178.104 176.117 0.044 0.000 1.151 255 I CA 1.592 62.930 61.300 0.063 0.000 1.421 255 I CB -0.118 37.897 38.000 0.025 0.000 1.079 255 I HN 0.367 nan 8.210 nan 0.000 0.431 256 L N 0.412 121.679 121.223 0.073 0.000 2.910 256 L HA 0.204 4.544 4.340 -0.000 0.000 0.252 256 L C -0.024 177.038 176.870 0.321 0.000 1.195 256 L CA -0.193 54.716 54.840 0.116 0.000 1.003 256 L CB 0.253 42.344 42.059 0.054 0.000 1.328 256 L HN 0.172 nan 8.230 nan 0.000 0.540 257 Q N 1.164 121.101 119.800 0.229 0.000 2.443 257 Q HA -0.184 4.156 4.340 -0.000 0.000 0.337 257 Q C -0.267 175.879 176.000 0.243 0.000 1.401 257 Q CA 1.038 56.971 55.803 0.216 0.000 0.943 257 Q CB -1.566 27.286 28.738 0.189 0.000 1.177 257 Q HN 0.501 nan 8.270 nan 0.000 0.394 258 I N 1.043 121.766 120.570 0.255 0.000 2.395 258 I HA 0.127 4.297 4.170 -0.000 0.000 0.289 258 I C 1.177 177.483 176.117 0.315 0.000 1.023 258 I CA -0.164 61.271 61.300 0.225 0.000 1.350 258 I CB 0.813 38.922 38.000 0.183 0.000 1.409 258 I HN 0.160 nan 8.210 nan 0.000 0.507 259 N N 3.618 122.537 118.700 0.366 0.000 2.518 259 N HA 0.052 4.792 4.740 -0.000 0.000 0.283 259 N C 0.877 176.613 175.510 0.378 0.000 1.119 259 N CA -0.129 53.134 53.050 0.355 0.000 0.983 259 N CB 1.468 40.145 38.487 0.317 0.000 1.139 259 N HN 0.696 nan 8.380 nan 0.000 0.465 260 S N 2.887 118.751 115.700 0.274 0.000 2.522 260 S HA -0.063 4.407 4.470 -0.000 0.000 0.227 260 S C 1.679 176.272 174.600 -0.012 0.000 0.986 260 S CA 0.125 58.435 58.200 0.183 0.000 0.929 260 S CB 0.093 63.440 63.200 0.246 0.000 0.769 260 S HN 0.653 nan 8.310 nan 0.000 0.529 261 R N 0.620 121.048 120.500 -0.120 0.000 2.092 261 R HA 0.055 4.394 4.340 -0.000 0.000 0.231 261 R C 1.202 177.056 176.300 -0.744 0.000 1.119 261 R CA 1.702 57.516 56.100 -0.476 0.000 0.970 261 R CB -0.590 29.334 30.300 -0.627 0.000 0.864 261 R HN 0.649 nan 8.270 nan 0.000 0.440 262 W N -2.935 118.180 121.300 -0.309 0.000 2.893 262 W HA 0.240 4.900 4.660 -0.000 0.000 0.253 262 W C 1.323 177.476 176.519 -0.610 0.000 1.171 262 W CA -0.546 56.395 57.345 -0.674 0.000 1.480 262 W CB -0.126 28.542 29.460 -1.319 0.000 0.963 262 W HN -0.011 nan 8.180 nan 0.000 0.637 263 W N -0.326 121.095 121.300 0.202 0.000 2.808 263 W HA 0.236 4.896 4.660 -0.000 0.000 0.266 263 W C 0.711 177.270 176.519 0.068 0.000 1.247 263 W CA -0.008 57.417 57.345 0.135 0.000 1.440 263 W CB -0.035 29.496 29.460 0.119 0.000 1.040 263 W HN -0.318 nan 8.180 nan 0.000 0.606 264 c N -0.585 118.141 118.600 0.210 0.000 3.090 264 c HA 0.612 5.182 4.570 -0.000 0.000 0.305 264 c C -0.588 173.508 174.090 0.011 0.000 1.292 264 c CA -1.311 55.069 56.329 0.084 0.000 1.482 264 c CB 1.047 43.578 42.510 0.035 0.000 1.897 264 c HN 0.132 nan 8.230 nan 0.000 0.469 265 N N 1.243 119.926 118.700 -0.027 0.000 2.426 265 N HA 0.385 5.125 4.740 -0.000 0.000 0.257 265 N C 0.060 175.527 175.510 -0.071 0.000 1.002 265 N CA -0.111 52.914 53.050 -0.041 0.000 0.942 265 N CB 0.975 39.442 38.487 -0.032 0.000 1.112 265 N HN 0.867 nan 8.380 nan 0.000 0.499 266 D N 2.001 122.372 120.400 -0.049 0.000 2.431 266 D HA 0.198 4.838 4.640 -0.000 0.000 0.213 266 D C 1.115 177.411 176.300 -0.006 0.000 1.130 266 D CA 0.135 54.110 54.000 -0.041 0.000 0.834 266 D CB -0.365 40.455 40.800 0.033 0.000 0.985 266 D HN 0.648 nan 8.370 nan 0.000 0.504 267 G N 2.031 110.821 108.800 -0.016 0.000 2.189 267 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.267 267 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.267 267 G C 0.980 175.876 174.900 -0.008 0.000 0.975 267 G CA 0.618 45.711 45.100 -0.013 0.000 0.644 267 G HN 0.657 nan 8.290 nan 0.000 0.537 268 R N -0.913 119.588 120.500 0.001 0.000 2.549 268 R HA 0.331 4.671 4.340 -0.000 0.000 0.399 268 R C -0.286 176.006 176.300 -0.013 0.000 0.964 268 R CA 0.354 56.454 56.100 -0.001 0.000 1.173 268 R CB 0.182 30.493 30.300 0.018 0.000 1.535 268 R HN 0.204 nan 8.270 nan 0.000 0.551 269 T N 3.611 118.149 114.554 -0.027 0.000 2.767 269 T HA 0.391 4.740 4.350 -0.000 0.000 0.284 269 T C -2.640 172.001 174.700 -0.098 0.000 0.973 269 T CA -1.672 60.395 62.100 -0.056 0.000 0.996 269 T CB 1.926 70.760 68.868 -0.056 0.000 0.927 269 T HN -0.004 nan 8.240 nan 0.000 0.456 270 P HA 0.207 nan 4.420 nan 0.000 0.267 270 P C 0.984 178.165 177.300 -0.199 0.000 1.200 270 P CA 0.571 63.595 63.100 -0.127 0.000 0.772 270 P CB 0.266 31.897 31.700 -0.115 0.000 0.855 271 G N 1.624 110.310 108.800 -0.189 0.000 2.225 271 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.267 271 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.267 271 G C 0.423 175.114 174.900 -0.347 0.000 1.024 271 G CA 0.306 45.246 45.100 -0.267 0.000 0.784 271 G HN 0.759 nan 8.290 nan 0.000 0.507 272 S N -0.974 114.581 115.700 -0.242 0.000 2.555 272 S HA 0.327 4.797 4.470 -0.000 0.000 0.293 272 S C 1.513 176.004 174.600 -0.181 0.000 1.248 272 S CA 0.616 58.684 58.200 -0.220 0.000 1.096 272 S CB 0.673 63.798 63.200 -0.126 0.000 0.881 272 S HN 0.585 nan 8.310 nan 0.000 0.498 273 R N 4.175 124.559 120.500 -0.193 0.000 2.265 273 R HA 0.188 4.527 4.340 -0.000 0.000 0.194 273 R C 0.526 176.811 176.300 -0.026 0.000 0.931 273 R CA 0.548 56.606 56.100 -0.069 0.000 1.032 273 R CB -0.252 30.074 30.300 0.042 0.000 0.980 273 R HN 0.849 nan 8.270 nan 0.000 0.497 274 N N 0.590 119.272 118.700 -0.030 0.000 2.669 274 N HA -0.206 4.533 4.740 -0.000 0.000 0.266 274 N C -0.143 175.406 175.510 0.065 0.000 1.024 274 N CA 0.475 53.539 53.050 0.024 0.000 0.766 274 N CB -1.039 37.453 38.487 0.009 0.000 0.898 274 N HN 0.428 nan 8.380 nan 0.000 0.548 275 L N -0.860 120.418 121.223 0.091 0.000 2.217 275 L HA -0.088 4.251 4.340 -0.000 0.000 0.211 275 L C 1.949 178.960 176.870 0.236 0.000 1.107 275 L CA 0.988 55.912 54.840 0.141 0.000 0.783 275 L CB -0.140 41.957 42.059 0.064 0.000 0.919 275 L HN 0.515 nan 8.230 nan 0.000 0.442 276 c N -0.311 118.457 118.600 0.280 0.000 2.626 276 c HA 0.122 4.692 4.570 -0.000 0.000 0.266 276 c C 1.301 175.458 174.090 0.111 0.000 1.317 276 c CA -0.426 56.023 56.329 0.201 0.000 1.716 276 c CB -1.654 40.979 42.510 0.206 0.000 1.819 276 c HN 0.730 nan 8.230 nan 0.000 0.578 277 N N 1.096 119.850 118.700 0.090 0.000 2.714 277 N HA -0.199 4.540 4.740 -0.000 0.000 0.253 277 N C -0.600 174.931 175.510 0.034 0.000 1.024 277 N CA 1.054 54.135 53.050 0.051 0.000 0.726 277 N CB -1.371 37.142 38.487 0.043 0.000 0.908 277 N HN 0.757 nan 8.380 nan 0.000 0.542 278 I N -3.748 116.840 120.570 0.031 0.000 2.913 278 I HA 0.721 4.890 4.170 -0.000 0.000 0.302 278 I C -2.644 173.462 176.117 -0.019 0.000 1.246 278 I CA -2.410 58.894 61.300 0.005 0.000 1.010 278 I CB 2.583 40.587 38.000 0.007 0.000 1.259 278 I HN -0.216 nan 8.210 nan 0.000 0.434 279 P HA 0.155 nan 4.420 nan 0.000 0.271 279 P C 0.438 177.656 177.300 -0.137 0.000 1.218 279 P CA -0.228 62.826 63.100 -0.077 0.000 0.780 279 P CB 1.085 32.746 31.700 -0.065 0.000 0.901 280 c N 1.316 119.767 118.600 -0.248 0.000 2.419 280 c HA -0.122 4.448 4.570 -0.000 0.000 0.281 280 c C 2.899 176.717 174.090 -0.453 0.000 1.336 280 c CA 1.716 57.743 56.329 -0.505 0.000 1.770 280 c CB -1.879 39.973 42.510 -1.097 0.000 1.929 280 c HN 0.711 nan 8.230 nan 0.000 0.509 281 S N 1.883 117.418 115.700 -0.275 0.000 2.419 281 S HA -0.112 4.358 4.470 -0.000 0.000 0.235 281 S C 1.886 176.446 174.600 -0.067 0.000 1.019 281 S CA 1.328 59.452 58.200 -0.127 0.000 0.982 281 S CB -0.467 62.694 63.200 -0.065 0.000 0.789 281 S HN 0.641 nan 8.310 nan 0.000 0.490 282 A N 1.564 124.342 122.820 -0.071 0.000 2.070 282 A HA 0.235 4.554 4.320 -0.000 0.000 0.220 282 A C 2.087 179.660 177.584 -0.018 0.000 1.159 282 A CA 0.979 52.995 52.037 -0.034 0.000 0.656 282 A CB -0.698 18.283 19.000 -0.033 0.000 0.800 282 A HN 0.598 nan 8.150 nan 0.000 0.453 283 L N -0.902 120.307 121.223 -0.024 0.000 2.599 283 L HA 0.108 4.448 4.340 -0.000 0.000 0.230 283 L C 1.318 178.231 176.870 0.072 0.000 1.141 283 L CA 0.165 55.021 54.840 0.027 0.000 0.877 283 L CB -0.101 41.992 42.059 0.057 0.000 1.009 283 L HN 0.340 nan 8.230 nan 0.000 0.447 284 L N -1.793 119.469 121.223 0.065 0.000 2.693 284 L HA 0.167 4.506 4.340 -0.000 0.000 0.235 284 L C 1.225 178.136 176.870 0.069 0.000 1.127 284 L CA -0.144 54.752 54.840 0.093 0.000 0.914 284 L CB 0.379 42.504 42.059 0.110 0.000 1.193 284 L HN 0.038 nan 8.230 nan 0.000 0.502 285 S N -0.082 115.648 115.700 0.049 0.000 2.584 285 S HA -0.004 4.466 4.470 -0.000 0.000 0.270 285 S C 1.505 176.145 174.600 0.067 0.000 1.346 285 S CA 0.258 58.484 58.200 0.043 0.000 1.018 285 S CB 1.081 64.297 63.200 0.026 0.000 0.899 285 S HN 0.413 nan 8.310 nan 0.000 0.542 286 S N 1.666 117.399 115.700 0.056 0.000 2.489 286 S HA -0.039 4.430 4.470 -0.000 0.000 0.228 286 S C 0.425 175.094 174.600 0.116 0.000 0.995 286 S CA 0.386 58.627 58.200 0.070 0.000 0.934 286 S CB -0.271 62.930 63.200 0.001 0.000 0.771 286 S HN 0.763 nan 8.310 nan 0.000 0.522 287 D N 2.433 122.882 120.400 0.081 0.000 2.344 287 D HA 0.095 4.735 4.640 -0.000 0.000 0.253 287 D C 1.075 177.388 176.300 0.023 0.000 1.255 287 D CA -0.479 53.562 54.000 0.068 0.000 0.894 287 D CB 0.252 41.077 40.800 0.041 0.000 1.067 287 D HN 0.533 nan 8.370 nan 0.000 0.492 288 I N 0.834 121.390 120.570 -0.023 0.000 3.444 288 I HA -0.039 4.131 4.170 -0.000 0.000 0.287 288 I C 1.210 177.134 176.117 -0.322 0.000 1.302 288 I CA -0.087 61.113 61.300 -0.166 0.000 1.368 288 I CB -0.271 37.574 38.000 -0.259 0.000 1.048 288 I HN 0.101 nan 8.210 nan 0.000 0.487 289 T N 1.967 116.336 114.554 -0.309 0.000 2.635 289 T HA -0.235 4.115 4.350 -0.000 0.000 0.267 289 T C 2.128 176.705 174.700 -0.205 0.000 1.040 289 T CA 2.221 64.129 62.100 -0.321 0.000 1.156 289 T CB -0.306 68.527 68.868 -0.058 0.000 0.863 289 T HN 0.658 nan 8.240 nan 0.000 0.430 290 A N 0.983 123.733 122.820 -0.117 0.000 1.898 290 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 290 A C 2.637 180.166 177.584 -0.091 0.000 1.181 290 A CA 1.873 53.863 52.037 -0.078 0.000 0.620 290 A CB -0.828 18.148 19.000 -0.040 0.000 0.819 290 A HN 0.432 nan 8.150 nan 0.000 0.442 291 S N -0.443 115.194 115.700 -0.104 0.000 2.368 291 S HA -0.134 4.336 4.470 -0.000 0.000 0.225 291 S C 1.907 176.408 174.600 -0.166 0.000 1.030 291 S CA 1.501 59.644 58.200 -0.095 0.000 0.999 291 S CB -0.416 62.734 63.200 -0.082 0.000 0.844 291 S HN 0.346 nan 8.310 nan 0.000 0.459 292 V N 2.780 122.531 119.914 -0.272 0.000 2.358 292 V HA -0.137 3.983 4.120 -0.000 0.000 0.246 292 V C 2.080 177.982 176.094 -0.320 0.000 1.047 292 V CA 1.515 63.593 62.300 -0.370 0.000 1.035 292 V CB -0.726 30.813 31.823 -0.474 0.000 0.658 292 V HN 0.413 nan 8.190 nan 0.000 0.452 293 N N -0.723 117.839 118.700 -0.230 0.000 2.244 293 N HA -0.154 4.586 4.740 -0.000 0.000 0.183 293 N C 1.795 177.227 175.510 -0.131 0.000 1.016 293 N CA 1.624 54.570 53.050 -0.173 0.000 0.866 293 N CB -0.745 37.681 38.487 -0.101 0.000 0.980 293 N HN 0.538 nan 8.380 nan 0.000 0.430 294 c N 0.780 119.320 118.600 -0.100 0.000 2.457 294 c HA 0.213 4.783 4.570 -0.000 0.000 0.278 294 c C 2.712 176.724 174.090 -0.129 0.000 1.309 294 c CA 0.803 57.090 56.329 -0.070 0.000 1.735 294 c CB -1.171 41.328 42.510 -0.019 0.000 1.992 294 c HN 0.455 nan 8.230 nan 0.000 0.493 295 A N 0.404 123.167 122.820 -0.095 0.000 1.978 295 A HA -0.189 4.130 4.320 -0.000 0.000 0.220 295 A C 2.186 179.779 177.584 0.015 0.000 1.170 295 A CA 1.775 53.843 52.037 0.051 0.000 0.636 295 A CB -0.547 18.442 19.000 -0.019 0.000 0.810 295 A HN 0.763 nan 8.150 nan 0.000 0.448 296 K N -0.161 120.126 120.400 -0.188 0.000 2.097 296 K HA -0.126 4.193 4.320 -0.000 0.000 0.206 296 K C 1.993 178.632 176.600 0.064 0.000 1.049 296 K CA 1.560 57.737 56.287 -0.183 0.000 0.933 296 K CB -0.143 32.050 32.500 -0.513 0.000 0.717 296 K HN 0.454 nan 8.250 nan 0.000 0.442 297 K N 0.647 121.038 120.400 -0.016 0.000 2.097 297 K HA -0.057 4.263 4.320 -0.000 0.000 0.205 297 K C 2.101 178.645 176.600 -0.094 0.000 1.050 297 K CA 1.089 57.387 56.287 0.019 0.000 0.938 297 K CB -0.089 32.451 32.500 0.067 0.000 0.718 297 K HN 0.108 nan 8.250 nan 0.000 0.442 298 I N 0.498 120.851 120.570 -0.362 0.000 2.202 298 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 298 I C 2.287 178.284 176.117 -0.199 0.000 1.091 298 I CA 0.849 61.772 61.300 -0.628 0.000 1.368 298 I CB -0.197 37.204 38.000 -0.999 0.000 1.058 298 I HN -0.045 nan 8.210 nan 0.000 0.410 299 V N -0.085 119.876 119.914 0.079 0.000 3.078 299 V HA -0.161 3.959 4.120 -0.000 0.000 0.265 299 V C 2.027 178.221 176.094 0.168 0.000 1.122 299 V CA 1.782 64.196 62.300 0.190 0.000 1.141 299 V CB -0.106 31.980 31.823 0.438 0.000 0.735 299 V HN 0.356 nan 8.190 nan 0.000 0.498 300 S N -0.693 115.099 115.700 0.155 0.000 2.575 300 S HA -0.002 4.468 4.470 -0.000 0.000 0.215 300 S C 1.310 175.962 174.600 0.087 0.000 0.966 300 S CA 0.574 58.852 58.200 0.131 0.000 0.911 300 S CB -0.012 63.282 63.200 0.156 0.000 0.780 300 S HN 0.704 nan 8.310 nan 0.000 0.514 301 D N 0.746 121.189 120.400 0.071 0.000 2.340 301 D HA 0.202 4.842 4.640 -0.000 0.000 0.220 301 D C 1.328 177.645 176.300 0.030 0.000 1.039 301 D CA 0.766 54.813 54.000 0.077 0.000 0.866 301 D CB -0.039 40.862 40.800 0.168 0.000 0.913 301 D HN 0.411 nan 8.370 nan 0.000 0.523 302 G N 0.345 109.160 108.800 0.025 0.000 2.205 302 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.180 302 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.180 302 G C 0.791 175.696 174.900 0.009 0.000 1.004 302 G CA 0.037 45.145 45.100 0.013 0.000 0.670 302 G HN 0.275 nan 8.290 nan 0.000 0.496 303 N N 0.491 119.190 118.700 -0.001 0.000 2.238 303 N HA 0.453 5.193 4.740 -0.000 0.000 0.235 303 N C 1.505 177.013 175.510 -0.003 0.000 1.209 303 N CA 1.618 54.666 53.050 -0.002 0.000 0.879 303 N CB 0.413 38.882 38.487 -0.029 0.000 1.136 303 N HN 1.365 nan 8.380 nan 0.000 0.517 304 G N 1.397 110.209 108.800 0.021 0.000 2.594 304 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.297 304 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.297 304 G C 0.808 175.563 174.900 -0.241 0.000 1.273 304 G CA 0.544 45.649 45.100 0.008 0.000 0.974 304 G HN 0.205 nan 8.290 nan 0.000 0.552 305 M N 1.747 120.938 119.600 -0.682 0.000 2.618 305 M HA 0.065 4.544 4.480 -0.000 0.000 0.240 305 M C 2.068 178.106 176.300 -0.435 0.000 1.123 305 M CA 0.447 55.182 55.300 -0.942 0.000 1.060 305 M CB -1.157 29.924 32.600 -2.531 0.000 1.535 305 M HN 0.498 nan 8.290 nan 0.000 0.507 306 N N 0.991 119.616 118.700 -0.125 0.000 2.573 306 N HA -0.042 4.698 4.740 -0.000 0.000 0.187 306 N C 1.478 177.013 175.510 0.043 0.000 1.107 306 N CA 0.867 54.011 53.050 0.156 0.000 0.918 306 N CB 0.075 38.660 38.487 0.164 0.000 0.966 306 N HN 0.335 nan 8.380 nan 0.000 0.448 307 A N -0.091 122.647 122.820 -0.136 0.000 2.172 307 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 307 A C 0.510 177.839 177.584 -0.426 0.000 1.154 307 A CA 0.316 52.146 52.037 -0.344 0.000 0.701 307 A CB -0.116 18.493 19.000 -0.652 0.000 0.789 307 A HN 0.265 nan 8.150 nan 0.000 0.465 308 W N 0.049 121.328 121.300 -0.036 0.000 2.278 308 W HA 0.381 5.041 4.660 -0.000 0.000 0.317 308 W C 0.555 177.142 176.519 0.114 0.000 1.030 308 W CA -0.901 56.458 57.345 0.024 0.000 1.334 308 W CB 1.139 30.584 29.460 -0.024 0.000 1.215 308 W HN -0.051 nan 8.180 nan 0.000 0.405 309 V N 3.654 123.706 119.914 0.229 0.000 2.332 309 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 309 V C 2.270 178.460 176.094 0.160 0.000 1.055 309 V CA 2.767 65.163 62.300 0.161 0.000 1.038 309 V CB -0.950 30.932 31.823 0.099 0.000 0.651 309 V HN 0.681 nan 8.190 nan 0.000 0.450 310 A N -1.250 121.684 122.820 0.189 0.000 1.969 310 A HA -0.256 4.063 4.320 -0.000 0.000 0.218 310 A C 1.939 179.590 177.584 0.113 0.000 1.169 310 A CA 1.650 53.764 52.037 0.128 0.000 0.635 310 A CB -0.842 18.261 19.000 0.172 0.000 0.810 310 A HN 0.751 nan 8.150 nan 0.000 0.445 311 W N 0.781 122.100 121.300 0.032 0.000 2.358 311 W HA -0.163 4.496 4.660 -0.000 0.000 0.303 311 W C 2.310 178.805 176.519 -0.040 0.000 1.208 311 W CA 1.904 59.229 57.345 -0.034 0.000 1.274 311 W CB -0.101 29.319 29.460 -0.065 0.000 1.138 311 W HN 0.204 nan 8.180 nan 0.000 0.515 312 R N -0.087 120.496 120.500 0.138 0.000 2.096 312 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 312 R C 1.766 177.937 176.300 -0.215 0.000 1.127 312 R CA 1.880 57.935 56.100 -0.074 0.000 0.968 312 R CB -0.741 29.625 30.300 0.109 0.000 0.861 312 R HN 0.440 nan 8.270 nan 0.000 0.440 313 N N -0.531 118.075 118.700 -0.157 0.000 2.395 313 N HA -0.006 4.734 4.740 -0.000 0.000 0.175 313 N C 1.377 176.715 175.510 -0.287 0.000 1.029 313 N CA 0.340 53.281 53.050 -0.183 0.000 0.897 313 N CB 0.324 38.737 38.487 -0.122 0.000 0.991 313 N HN -0.002 nan 8.380 nan 0.000 0.441 314 R N -0.810 119.454 120.500 -0.392 0.000 2.453 314 R HA 0.304 4.644 4.340 -0.000 0.000 0.233 314 R C 0.947 176.973 176.300 -0.457 0.000 0.895 314 R CA 0.272 56.031 56.100 -0.569 0.000 1.028 314 R CB -0.036 29.571 30.300 -1.155 0.000 1.255 314 R HN 0.250 nan 8.270 nan 0.000 0.571 315 c N 0.482 118.784 118.600 -0.496 0.000 2.478 315 c HA 0.259 4.829 4.570 -0.000 0.000 0.397 315 c C 1.201 174.913 174.090 -0.630 0.000 1.360 315 c CA -0.540 55.501 56.329 -0.480 0.000 2.191 315 c CB 0.331 42.491 42.510 -0.583 0.000 2.654 315 c HN 0.238 nan 8.230 nan 0.000 0.548 316 K N 1.284 121.035 120.400 -1.081 0.000 2.511 316 K HA 0.297 4.616 4.320 -0.000 0.000 0.280 316 K C 1.147 177.518 176.600 -0.383 0.000 1.008 316 K CA 1.327 57.066 56.287 -0.913 0.000 1.050 316 K CB -0.153 31.736 32.500 -1.019 0.000 0.889 316 K HN 0.668 nan 8.250 nan 0.000 0.484 317 G N 2.374 111.054 108.800 -0.201 0.000 2.179 317 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.260 317 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.260 317 G C 0.157 175.018 174.900 -0.065 0.000 0.977 317 G CA 0.663 45.702 45.100 -0.102 0.000 0.641 317 G HN 0.886 nan 8.290 nan 0.000 0.533 318 T N -2.161 112.355 114.554 -0.063 0.000 2.936 318 T HA 0.558 4.908 4.350 -0.000 0.000 0.282 318 T C -0.287 174.441 174.700 0.047 0.000 1.003 318 T CA 0.174 62.271 62.100 -0.004 0.000 1.005 318 T CB 2.178 71.058 68.868 0.021 0.000 1.097 318 T HN 0.096 nan 8.240 nan 0.000 0.532 319 D N 1.477 121.912 120.400 0.057 0.000 2.470 319 D HA 0.134 4.774 4.640 -0.000 0.000 0.226 319 D C 1.557 177.936 176.300 0.133 0.000 1.196 319 D CA -0.646 53.398 54.000 0.073 0.000 0.979 319 D CB -0.038 40.785 40.800 0.037 0.000 1.059 319 D HN 0.504 nan 8.370 nan 0.000 0.515 320 V N 1.727 121.761 119.914 0.200 0.000 3.078 320 V HA -0.166 3.954 4.120 -0.000 0.000 0.265 320 V C 1.977 178.267 176.094 0.326 0.000 1.122 320 V CA 1.296 63.811 62.300 0.358 0.000 1.141 320 V CB -0.923 31.091 31.823 0.317 0.000 0.735 320 V HN 0.454 nan 8.190 nan 0.000 0.498 321 Q N 0.977 120.890 119.800 0.187 0.000 2.364 321 Q HA -0.032 4.308 4.340 -0.000 0.000 0.209 321 Q C 2.154 178.215 176.000 0.101 0.000 0.977 321 Q CA 1.444 57.336 55.803 0.147 0.000 0.885 321 Q CB -0.432 28.364 28.738 0.097 0.000 0.941 321 Q HN 0.752 nan 8.270 nan 0.000 0.464 322 A N -0.249 122.589 122.820 0.031 0.000 2.024 322 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 322 A C 1.305 178.770 177.584 -0.199 0.000 1.164 322 A CA 1.207 53.164 52.037 -0.134 0.000 0.643 322 A CB -1.001 17.839 19.000 -0.268 0.000 0.806 322 A HN 0.699 nan 8.150 nan 0.000 0.451 323 W N 0.090 121.443 121.300 0.088 0.000 2.699 323 W HA 0.081 4.741 4.660 -0.000 0.000 0.249 323 W C 1.592 178.159 176.519 0.080 0.000 1.280 323 W CA 0.851 58.257 57.345 0.102 0.000 1.345 323 W CB -0.131 29.409 29.460 0.134 0.000 1.128 323 W HN 0.502 nan 8.180 nan 0.000 0.642 324 I N -1.874 118.822 120.570 0.211 0.000 4.025 324 I HA 0.329 4.499 4.170 -0.000 0.000 0.336 324 I C 1.021 177.181 176.117 0.072 0.000 1.390 324 I CA -0.653 60.730 61.300 0.140 0.000 1.099 324 I CB -0.428 37.653 38.000 0.136 0.000 1.049 324 I HN -0.298 nan 8.210 nan 0.000 0.394 325 R N 2.296 122.817 120.500 0.034 0.000 2.538 325 R HA 0.226 4.565 4.340 -0.000 0.000 0.282 325 R C 1.301 177.606 176.300 0.008 0.000 1.009 325 R CA 1.554 57.656 56.100 0.004 0.000 1.063 325 R CB 0.267 30.545 30.300 -0.037 0.000 0.945 325 R HN 0.586 nan 8.270 nan 0.000 0.414 326 G N 2.405 111.210 108.800 0.009 0.000 2.212 326 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.266 326 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.266 326 G C 0.879 175.789 174.900 0.017 0.000 0.978 326 G CA 0.333 45.439 45.100 0.010 0.000 0.632 326 G HN 0.701 nan 8.290 nan 0.000 0.537 327 c N 0.263 118.879 118.600 0.026 0.000 2.475 327 c HA 0.273 4.843 4.570 -0.000 0.000 0.279 327 c C 1.774 175.877 174.090 0.023 0.000 1.322 327 c CA 0.588 56.934 56.329 0.027 0.000 1.734 327 c CB -0.692 41.841 42.510 0.038 0.000 2.005 327 c HN 0.689 nan 8.230 nan 0.000 0.495 328 R N 0.334 120.848 120.500 0.023 0.000 3.158 328 R HA -0.178 4.162 4.340 -0.000 0.000 0.244 328 R C -0.435 175.876 176.300 0.018 0.000 0.900 328 R CA 0.192 56.304 56.100 0.020 0.000 0.618 328 R CB -1.991 28.317 30.300 0.014 0.000 1.061 328 R HN 0.589 nan 8.270 nan 0.000 0.471 329 L N 0.000 121.236 121.223 0.022 0.000 2.949 329 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 329 L CA 0.000 54.851 54.840 0.018 0.000 0.813 329 L CB 0.000 42.072 42.059 0.022 0.000 0.961 329 L HN 0.000 nan 8.230 nan 0.000 0.502