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 1pdw_1_B DATA FIRST_RESID 202 DATA SEQUENCE ASKRALVILA KGAEEXETVI PVDVXRRAGI KVTVAGLAGK DPVQCSRDVV DATA SEQUENCE ICPDASLEDA KKEGPYDVVV LPGGNLGAQN LSESAAVKEI LKEQENRKGL DATA SEQUENCE IAAICAGPTA LLAHEIGFGS KVTTHPLAKD KXXNGGHYTY SENRVEKDGL DATA SEQUENCE ILTSRGPGTS FEFALAIVEA LNGKEVAAQV KAPLVLK 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 202 A HA 0.000 nan 4.320 nan 0.000 0.244 202 A C 0.000 177.582 177.584 -0.004 0.000 1.274 202 A CA 0.000 52.034 52.037 -0.006 0.000 0.836 202 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 203 S N 1.889 117.587 115.700 -0.003 0.000 2.507 203 S HA 0.299 4.769 4.470 0.000 0.000 0.299 203 S C 0.109 174.710 174.600 0.002 0.000 1.214 203 S CA -0.243 57.957 58.200 0.000 0.000 1.137 203 S CB -0.587 62.614 63.200 0.002 0.000 1.009 203 S HN 0.407 nan 8.310 nan 0.000 0.512 204 K N 4.102 124.506 120.400 0.006 0.000 2.276 204 K HA 0.287 4.607 4.320 0.000 0.000 0.259 204 K C 0.342 176.960 176.600 0.030 0.000 1.001 204 K CA -0.005 56.289 56.287 0.012 0.000 0.927 204 K CB 0.341 32.847 32.500 0.010 0.000 0.969 204 K HN 0.618 nan 8.250 nan 0.000 0.490 205 R N -0.191 120.343 120.500 0.055 0.000 2.740 205 R HA 0.631 4.971 4.340 0.000 0.000 0.282 205 R C -0.900 175.516 176.300 0.193 0.000 0.969 205 R CA -0.896 55.278 56.100 0.124 0.000 0.918 205 R CB 2.206 32.580 30.300 0.124 0.000 1.175 205 R HN 0.695 nan 8.270 nan 0.000 0.464 206 A N 2.392 125.318 122.820 0.176 0.000 2.371 206 A HA 0.561 4.881 4.320 0.000 0.000 0.311 206 A C -1.523 175.989 177.584 -0.119 0.000 1.068 206 A CA -0.639 51.436 52.037 0.063 0.000 0.744 206 A CB 1.430 20.427 19.000 -0.005 0.000 1.239 206 A HN 0.503 nan 8.150 nan 0.000 0.435 207 L N 3.228 124.256 121.223 -0.326 0.000 2.298 207 L HA 0.657 4.997 4.340 0.000 0.000 0.284 207 L C -1.109 175.601 176.870 -0.266 0.000 1.013 207 L CA -0.212 54.271 54.840 -0.594 0.000 0.824 207 L CB 1.521 43.004 42.059 -0.960 0.000 1.221 207 L HN 0.385 nan 8.230 nan 0.000 0.418 208 V N 7.011 126.809 119.914 -0.194 0.000 2.334 208 V HA 0.397 4.517 4.120 0.000 0.000 0.281 208 V C 0.274 176.314 176.094 -0.090 0.000 1.016 208 V CA -0.458 61.783 62.300 -0.099 0.000 0.832 208 V CB 1.256 33.042 31.823 -0.061 0.000 0.999 208 V HN 0.583 nan 8.190 nan 0.000 0.439 209 I N 6.103 126.634 120.570 -0.065 0.000 2.308 209 I HA 0.233 4.403 4.170 0.000 0.000 0.293 209 I C -0.290 175.812 176.117 -0.026 0.000 1.078 209 I CA -0.302 60.969 61.300 -0.048 0.000 1.292 209 I CB 1.048 39.029 38.000 -0.033 0.000 1.423 209 I HN 0.420 nan 8.210 nan 0.000 0.493 210 L N 8.015 129.222 121.223 -0.027 0.000 2.257 210 L HA 0.730 5.070 4.340 0.000 0.000 0.290 210 L C -0.030 176.832 176.870 -0.013 0.000 1.044 210 L CA 0.135 54.964 54.840 -0.018 0.000 0.810 210 L CB 0.850 42.897 42.059 -0.020 0.000 1.193 210 L HN 0.632 nan 8.230 nan 0.000 0.425 211 A N 4.825 127.639 122.820 -0.009 0.000 2.354 211 A HA 0.530 4.850 4.320 0.000 0.000 0.321 211 A C -0.636 176.943 177.584 -0.008 0.000 1.125 211 A CA -0.901 51.132 52.037 -0.006 0.000 0.799 211 A CB 0.770 19.770 19.000 -0.001 0.000 1.293 211 A HN 0.727 nan 8.150 nan 0.000 0.452 212 K N 0.204 120.600 120.400 -0.007 0.000 2.484 212 K HA 0.304 4.625 4.320 0.000 0.000 0.280 212 K C 1.067 177.661 176.600 -0.011 0.000 1.013 212 K CA 1.425 57.707 56.287 -0.008 0.000 1.029 212 K CB -0.143 32.354 32.500 -0.006 0.000 0.902 212 K HN 1.873 nan 8.250 nan 0.000 0.481 213 G N 1.860 110.652 108.800 -0.014 0.000 2.176 213 G HA2 -0.291 3.669 3.960 0.000 0.000 0.253 213 G HA3 -0.291 3.669 3.960 0.000 0.000 0.253 213 G C 0.170 175.056 174.900 -0.023 0.000 0.979 213 G CA 0.084 45.173 45.100 -0.018 0.000 0.641 213 G HN 0.968 nan 8.290 nan 0.000 0.530 214 A N 0.081 122.888 122.820 -0.021 0.000 2.483 214 A HA 0.508 4.828 4.320 0.000 0.000 0.238 214 A C 0.721 178.287 177.584 -0.030 0.000 1.070 214 A CA 0.246 52.267 52.037 -0.025 0.000 0.770 214 A CB 0.350 19.338 19.000 -0.020 0.000 1.008 214 A HN 0.323 nan 8.150 nan 0.000 0.497 215 E N 1.846 122.023 120.200 -0.038 0.000 2.265 215 E HA 0.045 4.395 4.350 0.000 0.000 0.272 215 E C 0.545 177.125 176.600 -0.034 0.000 1.067 215 E CA -0.085 56.291 56.400 -0.040 0.000 0.900 215 E CB 0.408 30.076 29.700 -0.053 0.000 1.017 215 E HN 0.738 nan 8.360 nan 0.000 0.431 219 T N 0.568 115.107 114.554 -0.025 0.000 2.866 219 T HA -0.006 4.344 4.350 0.000 0.000 0.250 219 T C 1.939 176.625 174.700 -0.023 0.000 1.033 219 T CA 1.189 63.281 62.100 -0.013 0.000 1.145 219 T CB 0.062 68.919 68.868 -0.018 0.000 0.866 219 T HN -0.094 nan 8.240 nan 0.000 0.434 220 V N 1.836 121.727 119.914 -0.038 0.000 2.295 220 V HA -0.112 4.008 4.120 0.000 0.000 0.246 220 V C 2.437 178.485 176.094 -0.077 0.000 1.049 220 V CA 1.413 63.685 62.300 -0.046 0.000 1.024 220 V CB -0.690 31.110 31.823 -0.038 0.000 0.648 220 V HN 0.448 nan 8.190 nan 0.000 0.447 221 I N 0.036 120.524 120.570 -0.137 0.000 2.163 221 I HA -0.197 3.973 4.170 0.000 0.000 0.243 221 I C -0.113 175.901 176.117 -0.170 0.000 1.085 221 I CA 1.911 63.053 61.300 -0.263 0.000 1.347 221 I CB -1.526 36.178 38.000 -0.495 0.000 1.044 221 I HN 0.367 nan 8.210 nan 0.000 0.408 222 P HA -0.101 nan 4.420 nan 0.000 0.215 222 P C 2.005 179.274 177.300 -0.052 0.000 1.157 222 P CA 1.133 64.203 63.100 -0.050 0.000 0.863 222 P CB 0.063 31.781 31.700 0.030 0.000 0.787 223 V N 0.487 120.378 119.914 -0.038 0.000 2.287 223 V HA -0.258 3.862 4.120 0.000 0.000 0.248 223 V C 2.272 178.352 176.094 -0.024 0.000 1.053 223 V CA 2.234 64.516 62.300 -0.030 0.000 1.027 223 V CB -1.165 30.644 31.823 -0.024 0.000 0.646 223 V HN 0.188 nan 8.190 nan 0.000 0.447 224 D N -0.015 120.370 120.400 -0.026 0.000 2.084 224 D HA -0.093 4.547 4.640 0.000 0.000 0.194 224 D C 1.235 177.538 176.300 0.004 0.000 0.990 224 D CA 0.949 54.945 54.000 -0.007 0.000 0.826 224 D CB -0.119 40.678 40.800 -0.004 0.000 0.971 224 D HN 0.239 nan 8.370 nan 0.000 0.453 228 R N 1.121 121.628 120.500 0.013 0.000 2.193 228 R HA 0.046 4.386 4.340 0.000 0.000 0.229 228 R C 1.480 177.788 176.300 0.014 0.000 1.110 228 R CA 1.495 57.606 56.100 0.018 0.000 0.988 228 R CB -0.017 30.301 30.300 0.030 0.000 0.871 228 R HN 0.124 nan 8.270 nan 0.000 0.458 229 A N -0.023 122.802 122.820 0.009 0.000 2.337 229 A HA 0.310 4.631 4.320 0.000 0.000 0.227 229 A C 1.309 178.895 177.584 0.003 0.000 1.259 229 A CA 0.503 52.543 52.037 0.005 0.000 0.870 229 A CB 0.011 19.011 19.000 -0.000 0.000 0.927 229 A HN 0.402 nan 8.150 nan 0.000 0.497 230 G N -0.473 108.331 108.800 0.005 0.000 2.184 230 G HA2 -0.258 3.702 3.960 0.000 0.000 0.264 230 G HA3 -0.258 3.702 3.960 0.000 0.000 0.264 230 G C 0.237 175.141 174.900 0.007 0.000 0.975 230 G CA 0.397 45.501 45.100 0.006 0.000 0.642 230 G HN 0.519 nan 8.290 nan 0.000 0.536 231 I N 0.551 121.124 120.570 0.005 0.000 2.634 231 I HA 0.209 4.379 4.170 0.000 0.000 0.284 231 I C 0.695 176.822 176.117 0.017 0.000 1.124 231 I CA 0.050 61.355 61.300 0.009 0.000 1.417 231 I CB 0.764 38.765 38.000 0.002 0.000 1.396 231 I HN -0.027 nan 8.210 nan 0.000 0.571 232 K N 5.200 125.618 120.400 0.030 0.000 2.250 232 K HA 0.359 4.679 4.320 0.000 0.000 0.285 232 K C -0.989 175.646 176.600 0.058 0.000 1.097 232 K CA -0.294 56.017 56.287 0.041 0.000 0.913 232 K CB 0.810 33.337 32.500 0.046 0.000 1.179 232 K HN 0.304 nan 8.250 nan 0.000 0.462 233 V N 2.827 122.762 119.914 0.034 0.000 2.439 233 V HA 0.197 4.317 4.120 0.000 0.000 0.282 233 V C 0.126 176.229 176.094 0.015 0.000 1.039 233 V CA -0.592 61.719 62.300 0.018 0.000 0.913 233 V CB 1.632 33.451 31.823 -0.006 0.000 0.983 233 V HN 0.657 nan 8.190 nan 0.000 0.460 234 T N 4.386 118.933 114.554 -0.012 0.000 2.893 234 T HA 0.314 4.664 4.350 0.000 0.000 0.324 234 T C -0.167 174.486 174.700 -0.080 0.000 1.082 234 T CA -0.267 61.819 62.100 -0.024 0.000 0.983 234 T CB 0.975 69.852 68.868 0.016 0.000 1.005 234 T HN 0.353 nan 8.240 nan 0.000 0.475 235 V N 3.672 123.559 119.914 -0.046 0.000 2.397 235 V HA 0.503 4.623 4.120 0.000 0.000 0.262 235 V C 0.598 176.665 176.094 -0.046 0.000 1.047 235 V CA -0.516 61.755 62.300 -0.049 0.000 1.003 235 V CB -0.095 31.710 31.823 -0.029 0.000 1.037 235 V HN 0.969 nan 8.190 nan 0.000 0.480 236 A N 4.471 127.252 122.820 -0.065 0.000 2.303 236 A HA 0.769 5.089 4.320 0.000 0.000 0.320 236 A C 0.541 178.103 177.584 -0.036 0.000 1.192 236 A CA -0.199 51.809 52.037 -0.048 0.000 0.821 236 A CB 1.086 20.046 19.000 -0.067 0.000 1.188 236 A HN 0.900 nan 8.150 nan 0.000 0.492 237 G N 1.161 109.948 108.800 -0.021 0.000 2.364 237 G HA2 0.412 4.372 3.960 0.000 0.000 0.267 237 G HA3 0.412 4.372 3.960 0.000 0.000 0.267 237 G C 0.725 175.617 174.900 -0.012 0.000 1.233 237 G CA -0.266 44.824 45.100 -0.015 0.000 0.885 237 G HN 0.869 nan 8.290 nan 0.000 0.490 238 L N 3.762 124.979 121.223 -0.010 0.000 1.955 238 L HA -0.086 4.254 4.340 0.000 0.000 0.213 238 L C 2.834 179.702 176.870 -0.002 0.000 1.072 238 L CA 2.923 57.760 54.840 -0.005 0.000 0.755 238 L CB -0.515 41.544 42.059 0.000 0.000 0.888 238 L HN 0.538 nan 8.230 nan 0.000 0.432 239 A N -1.646 121.173 122.820 -0.001 0.000 2.121 239 A HA 0.420 4.740 4.320 0.000 0.000 0.218 239 A C 1.244 178.828 177.584 -0.001 0.000 1.154 239 A CA 1.153 53.190 52.037 -0.000 0.000 0.679 239 A CB -0.837 18.163 19.000 -0.000 0.000 0.795 239 A HN 0.754 nan 8.150 nan 0.000 0.458 240 G N -1.509 107.290 108.800 -0.002 0.000 2.373 240 G HA2 0.170 4.130 3.960 0.000 0.000 0.250 240 G HA3 0.170 4.130 3.960 0.000 0.000 0.250 240 G C -0.088 174.811 174.900 -0.002 0.000 1.304 240 G CA -0.080 45.020 45.100 -0.001 0.000 0.948 240 G HN 0.033 nan 8.290 nan 0.000 0.474 241 K N 0.365 120.765 120.400 -0.000 0.000 2.393 241 K HA 0.201 4.521 4.320 0.000 0.000 0.193 241 K C -0.320 176.280 176.600 -0.001 0.000 1.026 241 K CA 0.008 56.294 56.287 -0.000 0.000 1.064 241 K CB 0.291 32.792 32.500 0.002 0.000 0.833 241 K HN 0.338 nan 8.250 nan 0.000 0.521 242 D N 2.593 122.993 120.400 -0.001 0.000 2.345 242 D HA 0.117 4.757 4.640 0.000 0.000 0.247 242 D C -2.364 173.934 176.300 -0.003 0.000 1.108 242 D CA -1.617 52.382 54.000 -0.002 0.000 0.894 242 D CB 0.693 41.492 40.800 -0.001 0.000 1.203 242 D HN -0.138 nan 8.370 nan 0.000 0.430 243 P HA -0.048 nan 4.420 nan 0.000 0.264 243 P C -0.550 176.748 177.300 -0.004 0.000 1.179 243 P CA 0.114 63.211 63.100 -0.004 0.000 0.763 243 P CB 0.579 32.277 31.700 -0.003 0.000 0.806 244 V N 3.569 123.479 119.914 -0.006 0.000 2.513 244 V HA 0.269 4.389 4.120 0.000 0.000 0.299 244 V C 0.229 176.319 176.094 -0.007 0.000 1.035 244 V CA -0.547 61.749 62.300 -0.007 0.000 0.889 244 V CB 1.497 33.315 31.823 -0.008 0.000 0.988 244 V HN 0.469 nan 8.190 nan 0.000 0.440 245 Q N 2.802 122.598 119.800 -0.007 0.000 2.314 245 Q HA 0.306 4.646 4.340 0.000 0.000 0.257 245 Q C -0.546 175.448 176.000 -0.010 0.000 0.975 245 Q CA -0.424 55.374 55.803 -0.008 0.000 0.933 245 Q CB 0.887 29.620 28.738 -0.007 0.000 1.195 245 Q HN 0.901 nan 8.270 nan 0.000 0.426 246 C N 1.642 120.935 119.300 -0.012 0.000 2.470 246 C HA 0.122 4.582 4.460 0.000 0.000 0.350 246 C C 2.280 177.260 174.990 -0.017 0.000 1.341 246 C CA 0.054 59.063 59.018 -0.015 0.000 2.440 246 C CB 0.820 28.551 27.740 -0.016 0.000 2.295 246 C HN 1.099 nan 8.230 nan 0.000 0.645 247 S N 0.798 116.486 115.700 -0.021 0.000 2.387 247 S HA -0.198 4.272 4.470 0.000 0.000 0.230 247 S C 1.201 175.789 174.600 -0.020 0.000 1.035 247 S CA 1.545 59.731 58.200 -0.024 0.000 1.014 247 S CB -0.294 62.886 63.200 -0.033 0.000 0.836 247 S HN 0.737 nan 8.310 nan 0.000 0.466 248 R N 1.121 121.611 120.500 -0.017 0.000 2.694 248 R HA 0.318 4.658 4.340 0.000 0.000 0.334 248 R C -0.332 175.963 176.300 -0.009 0.000 1.143 248 R CA 0.233 56.325 56.100 -0.013 0.000 1.073 248 R CB -0.545 29.748 30.300 -0.011 0.000 1.366 248 R HN 0.295 nan 8.270 nan 0.000 0.577 249 D N -1.761 118.633 120.400 -0.010 0.000 3.046 249 D HA -0.163 4.477 4.640 0.000 0.000 0.210 249 D C -0.395 175.901 176.300 -0.006 0.000 1.124 249 D CA 0.785 54.780 54.000 -0.008 0.000 0.986 249 D CB -1.355 39.441 40.800 -0.006 0.000 1.118 249 D HN 0.070 nan 8.370 nan 0.000 0.416 250 V N 0.924 120.834 119.914 -0.007 0.000 2.740 250 V HA 0.156 4.276 4.120 0.000 0.000 0.303 250 V C 0.974 177.064 176.094 -0.006 0.000 1.054 250 V CA -0.169 62.127 62.300 -0.006 0.000 1.106 250 V CB 1.817 33.636 31.823 -0.007 0.000 0.957 250 V HN -0.051 nan 8.190 nan 0.000 0.486 251 V N 6.812 126.723 119.914 -0.005 0.000 2.347 251 V HA 0.475 4.596 4.120 0.000 0.000 0.280 251 V C -0.101 175.990 176.094 -0.005 0.000 1.021 251 V CA -0.268 62.029 62.300 -0.005 0.000 0.847 251 V CB 1.318 33.139 31.823 -0.003 0.000 0.990 251 V HN 0.621 nan 8.190 nan 0.000 0.444 252 I N 3.865 124.431 120.570 -0.006 0.000 2.474 252 I HA 0.418 4.588 4.170 0.000 0.000 0.294 252 I C -0.354 175.759 176.117 -0.006 0.000 1.005 252 I CA -0.344 60.952 61.300 -0.007 0.000 1.113 252 I CB 1.918 39.912 38.000 -0.009 0.000 1.289 252 I HN 0.480 nan 8.210 nan 0.000 0.436 253 C N 7.338 126.635 119.300 -0.005 0.000 2.303 253 C HA 0.366 4.826 4.460 0.000 0.000 0.341 253 C C -1.698 173.289 174.990 -0.005 0.000 1.244 253 C CA -1.155 57.861 59.018 -0.004 0.000 1.765 253 C CB -0.254 27.485 27.740 -0.002 0.000 2.379 253 C HN 0.496 nan 8.230 nan 0.000 0.530 254 P HA 0.114 nan 4.420 nan 0.000 0.272 254 P C 0.261 177.558 177.300 -0.005 0.000 1.223 254 P CA 0.214 63.309 63.100 -0.009 0.000 0.784 254 P CB 0.938 32.632 31.700 -0.011 0.000 0.923 255 D N 0.283 120.679 120.400 -0.006 0.000 2.219 255 D HA 0.074 4.714 4.640 0.000 0.000 0.205 255 D C 0.771 177.074 176.300 0.005 0.000 0.970 255 D CA 1.358 55.359 54.000 0.001 0.000 0.851 255 D CB 0.269 41.071 40.800 0.003 0.000 0.943 255 D HN 0.565 nan 8.370 nan 0.000 0.488 256 A N -0.359 122.461 122.820 0.001 0.000 2.549 256 A HA 0.408 4.728 4.320 0.000 0.000 0.291 256 A C -0.378 177.206 177.584 0.001 0.000 1.034 256 A CA -0.440 51.601 52.037 0.006 0.000 0.655 256 A CB 0.539 19.550 19.000 0.018 0.000 1.299 256 A HN 0.022 nan 8.150 nan 0.000 0.427 257 S N -0.044 115.658 115.700 0.004 0.000 2.584 257 S HA 0.344 4.814 4.470 0.000 0.000 0.270 257 S C 1.084 175.684 174.600 0.001 0.000 1.346 257 S CA 0.292 58.493 58.200 0.001 0.000 1.018 257 S CB 0.601 63.804 63.200 0.004 0.000 0.899 257 S HN 1.838 nan 8.310 nan 0.000 0.542 258 L N 1.129 122.350 121.223 -0.004 0.000 2.083 258 L HA -0.024 4.316 4.340 0.000 0.000 0.209 258 L C 2.591 179.467 176.870 0.010 0.000 1.083 258 L CA 2.255 57.090 54.840 -0.007 0.000 0.752 258 L CB -1.174 40.877 42.059 -0.013 0.000 0.899 258 L HN 1.034 nan 8.230 nan 0.000 0.433 259 E N -0.730 119.476 120.200 0.010 0.000 2.070 259 E HA -0.279 4.071 4.350 0.000 0.000 0.197 259 E C 1.646 178.261 176.600 0.025 0.000 1.004 259 E CA 1.819 58.227 56.400 0.014 0.000 0.805 259 E CB -0.118 29.587 29.700 0.009 0.000 0.744 259 E HN 0.564 nan 8.360 nan 0.000 0.451 260 D N -0.120 120.295 120.400 0.025 0.000 2.144 260 D HA -0.105 4.535 4.640 0.000 0.000 0.200 260 D C 1.827 178.162 176.300 0.058 0.000 0.978 260 D CA 1.199 55.219 54.000 0.033 0.000 0.833 260 D CB -0.173 40.642 40.800 0.026 0.000 0.961 260 D HN 0.314 nan 8.370 nan 0.000 0.470 261 A N 1.118 123.980 122.820 0.069 0.000 1.969 261 A HA -0.182 4.138 4.320 0.000 0.000 0.218 261 A C 2.068 179.782 177.584 0.216 0.000 1.169 261 A CA 1.427 53.546 52.037 0.137 0.000 0.635 261 A CB -0.451 18.582 19.000 0.056 0.000 0.810 261 A HN 0.137 nan 8.150 nan 0.000 0.445 262 K N 0.081 120.560 120.400 0.132 0.000 2.281 262 K HA -0.155 4.165 4.320 0.000 0.000 0.203 262 K C 1.651 178.307 176.600 0.094 0.000 1.046 262 K CA 1.610 57.976 56.287 0.132 0.000 0.938 262 K CB -0.099 32.439 32.500 0.064 0.000 0.737 262 K HN 0.516 nan 8.250 nan 0.000 0.458 263 K N 0.133 120.574 120.400 0.069 0.000 2.243 263 K HA -0.038 4.282 4.320 0.000 0.000 0.201 263 K C 0.354 176.955 176.600 0.001 0.000 1.051 263 K CA 0.403 56.706 56.287 0.026 0.000 0.970 263 K CB 0.225 32.737 32.500 0.020 0.000 0.755 263 K HN -0.003 nan 8.250 nan 0.000 0.465 264 E N 1.672 121.892 120.200 0.032 0.000 2.127 264 E HA 0.053 4.404 4.350 0.000 0.000 0.295 264 E C 0.249 176.698 176.600 -0.252 0.000 1.155 264 E CA 0.301 56.682 56.400 -0.031 0.000 1.201 264 E CB -0.756 29.002 29.700 0.096 0.000 1.083 264 E HN 0.356 nan 8.360 nan 0.000 0.472 265 G N 3.523 112.198 108.800 -0.209 0.000 2.707 265 G HA2 -0.272 3.688 3.960 0.000 0.000 0.279 265 G HA3 -0.272 3.688 3.960 0.000 0.000 0.279 265 G C -2.165 172.461 174.900 -0.456 0.000 1.345 265 G CA -0.425 44.510 45.100 -0.275 0.000 0.912 265 G HN 0.458 nan 8.290 nan 0.000 0.563 266 P HA 0.490 nan 4.420 nan 0.000 0.282 266 P C -1.305 175.730 177.300 -0.441 0.000 1.249 266 P CA -0.284 62.630 63.100 -0.309 0.000 0.806 266 P CB 0.762 32.378 31.700 -0.140 0.000 0.984 267 Y N 0.246 120.541 120.300 -0.008 0.000 2.335 267 Y HA 0.167 4.717 4.550 0.000 0.000 0.338 267 Y C 1.702 177.596 175.900 -0.010 0.000 0.977 267 Y CA -0.286 57.809 58.100 -0.009 0.000 1.114 267 Y CB 1.224 39.679 38.460 -0.008 0.000 1.182 267 Y HN 0.317 nan 8.280 nan 0.000 0.463 268 D N 1.438 121.913 120.400 0.126 0.000 2.178 268 D HA -0.093 4.547 4.640 0.000 0.000 0.201 268 D C -0.162 176.176 176.300 0.063 0.000 0.980 268 D CA 1.412 55.452 54.000 0.066 0.000 0.842 268 D CB 0.574 41.398 40.800 0.039 0.000 0.948 268 D HN 0.218 nan 8.370 nan 0.000 0.472 269 V N 0.578 120.541 119.914 0.082 0.000 2.851 269 V HA 0.237 4.358 4.120 0.000 0.000 0.307 269 V C -1.312 174.795 176.094 0.022 0.000 1.129 269 V CA -0.694 61.627 62.300 0.036 0.000 0.932 269 V CB 2.506 34.323 31.823 -0.011 0.000 1.024 269 V HN -0.271 nan 8.190 nan 0.000 0.426 270 V N 6.860 126.782 119.914 0.013 0.000 2.370 270 V HA 0.549 4.669 4.120 0.000 0.000 0.283 270 V C -0.252 175.844 176.094 0.003 0.000 1.023 270 V CA -0.496 61.794 62.300 -0.016 0.000 0.857 270 V CB 1.721 33.546 31.823 0.004 0.000 0.985 270 V HN 0.645 nan 8.190 nan 0.000 0.443 271 V N 6.674 126.582 119.914 -0.009 0.000 2.417 271 V HA 0.460 4.580 4.120 0.000 0.000 0.291 271 V C -0.192 175.941 176.094 0.064 0.000 1.024 271 V CA -0.500 61.831 62.300 0.052 0.000 0.861 271 V CB 1.680 33.522 31.823 0.031 0.000 0.985 271 V HN 0.639 nan 8.190 nan 0.000 0.436 272 L N 7.463 128.750 121.223 0.107 0.000 2.283 272 L HA 0.442 4.782 4.340 0.000 0.000 0.281 272 L C -2.418 174.479 176.870 0.045 0.000 1.033 272 L CA -1.598 53.279 54.840 0.062 0.000 0.848 272 L CB 1.624 43.715 42.059 0.053 0.000 1.226 272 L HN 0.410 nan 8.230 nan 0.000 0.429 273 P HA 0.120 nan 4.420 nan 0.000 0.273 273 P C 0.214 177.485 177.300 -0.047 0.000 1.250 273 P CA -0.166 62.928 63.100 -0.010 0.000 0.793 273 P CB 0.810 32.506 31.700 -0.006 0.000 1.011 274 G N -1.064 107.689 108.800 -0.079 0.000 2.773 274 G HA2 0.571 4.531 3.960 0.000 0.000 0.186 274 G HA3 0.571 4.531 3.960 0.000 0.000 0.186 274 G C -0.167 174.694 174.900 -0.065 0.000 1.411 274 G CA -0.481 44.570 45.100 -0.081 0.000 1.054 274 G HN 0.826 nan 8.290 nan 0.000 0.579 275 G N -1.206 107.548 108.800 -0.076 0.000 3.055 275 G HA2 -0.159 3.802 3.960 0.000 0.000 0.686 275 G HA3 -0.159 3.802 3.960 0.000 0.000 0.686 275 G C 0.478 175.340 174.900 -0.063 0.000 1.087 275 G CA 0.247 45.305 45.100 -0.070 0.000 0.779 275 G HN 0.588 nan 8.290 nan 0.000 0.599 276 N N 0.358 119.016 118.700 -0.069 0.000 2.005 276 N HA -0.180 4.560 4.740 0.000 0.000 0.199 276 N C 2.504 177.990 175.510 -0.039 0.000 1.054 276 N CA 1.798 54.814 53.050 -0.057 0.000 0.864 276 N CB -0.256 38.197 38.487 -0.057 0.000 1.063 276 N HN 0.693 nan 8.380 nan 0.000 0.428 277 L N 1.363 122.566 121.223 -0.033 0.000 2.012 277 L HA -0.063 4.277 4.340 0.000 0.000 0.210 277 L C 2.233 179.091 176.870 -0.020 0.000 1.073 277 L CA 2.066 56.892 54.840 -0.024 0.000 0.748 277 L CB -1.248 40.799 42.059 -0.020 0.000 0.891 277 L HN 0.232 nan 8.230 nan 0.000 0.431 278 G N -1.147 107.640 108.800 -0.023 0.000 2.459 278 G HA2 -0.302 3.658 3.960 0.000 0.000 0.217 278 G HA3 -0.302 3.658 3.960 0.000 0.000 0.217 278 G C 1.614 176.505 174.900 -0.014 0.000 1.183 278 G CA 1.091 46.180 45.100 -0.018 0.000 0.776 278 G HN 0.669 nan 8.290 nan 0.000 0.552 279 A N 0.048 122.854 122.820 -0.023 0.000 1.883 279 A HA -0.135 4.185 4.320 0.000 0.000 0.217 279 A C 2.306 179.878 177.584 -0.019 0.000 1.186 279 A CA 2.129 54.153 52.037 -0.022 0.000 0.624 279 A CB -0.629 18.351 19.000 -0.033 0.000 0.822 279 A HN 0.454 nan 8.150 nan 0.000 0.444 280 Q N -0.385 119.402 119.800 -0.021 0.000 2.077 280 Q HA -0.239 4.101 4.340 0.000 0.000 0.206 280 Q C 1.961 177.957 176.000 -0.007 0.000 0.989 280 Q CA 2.045 57.837 55.803 -0.018 0.000 0.853 280 Q CB -0.250 28.478 28.738 -0.016 0.000 0.907 280 Q HN 0.845 nan 8.270 nan 0.000 0.418 281 N N -0.406 118.294 118.700 -0.000 0.000 2.223 281 N HA -0.127 4.613 4.740 0.000 0.000 0.185 281 N C 1.771 177.300 175.510 0.032 0.000 1.016 281 N CA 0.659 53.717 53.050 0.012 0.000 0.863 281 N CB 0.028 38.520 38.487 0.007 0.000 0.983 281 N HN 0.200 nan 8.380 nan 0.000 0.429 282 L N 0.198 121.440 121.223 0.032 0.000 2.056 282 L HA -0.097 4.243 4.340 0.000 0.000 0.207 282 L C 2.196 179.140 176.870 0.124 0.000 1.078 282 L CA 0.881 55.766 54.840 0.075 0.000 0.749 282 L CB -0.312 41.780 42.059 0.056 0.000 0.901 282 L HN 0.144 nan 8.230 nan 0.000 0.433 283 S N -0.232 115.462 115.700 -0.010 0.000 2.402 283 S HA -0.158 4.312 4.470 0.000 0.000 0.229 283 S C 1.590 176.154 174.600 -0.060 0.000 1.021 283 S CA 1.151 59.235 58.200 -0.193 0.000 0.974 283 S CB -0.190 62.913 63.200 -0.162 0.000 0.800 283 S HN 0.492 nan 8.310 nan 0.000 0.484 284 E N 1.088 121.312 120.200 0.039 0.000 2.489 284 E HA 0.109 4.459 4.350 0.000 0.000 0.193 284 E C 0.369 177.041 176.600 0.121 0.000 1.057 284 E CA -0.108 56.334 56.400 0.070 0.000 0.866 284 E CB 0.186 29.907 29.700 0.035 0.000 0.916 284 E HN 0.180 nan 8.360 nan 0.000 0.500 285 S N 0.507 116.310 115.700 0.170 0.000 2.416 285 S HA 0.331 4.801 4.470 0.000 0.000 0.287 285 S C 1.031 175.670 174.600 0.065 0.000 1.139 285 S CA -0.191 58.074 58.200 0.108 0.000 1.058 285 S CB 1.060 64.305 63.200 0.075 0.000 0.967 285 S HN 0.265 nan 8.310 nan 0.000 0.495 286 A N 5.314 128.146 122.820 0.020 0.000 2.015 286 A HA 0.144 4.464 4.320 0.000 0.000 0.219 286 A C 2.295 179.822 177.584 -0.095 0.000 1.163 286 A CA 1.579 53.593 52.037 -0.038 0.000 0.646 286 A CB -1.019 17.974 19.000 -0.013 0.000 0.806 286 A HN 1.118 nan 8.150 nan 0.000 0.448 287 A N -0.505 122.277 122.820 -0.063 0.000 1.873 287 A HA 0.015 4.335 4.320 0.000 0.000 0.215 287 A C 2.179 179.700 177.584 -0.105 0.000 1.186 287 A CA 1.648 53.647 52.037 -0.064 0.000 0.616 287 A CB -0.922 18.060 19.000 -0.031 0.000 0.823 287 A HN 0.370 nan 8.150 nan 0.000 0.442 288 V N 0.483 120.327 119.914 -0.116 0.000 2.392 288 V HA -0.291 3.829 4.120 0.000 0.000 0.249 288 V C 2.531 178.416 176.094 -0.349 0.000 1.059 288 V CA 2.400 64.616 62.300 -0.140 0.000 1.051 288 V CB -0.676 31.145 31.823 -0.003 0.000 0.658 288 V HN 0.682 nan 8.190 nan 0.000 0.455 289 K N 0.217 120.213 120.400 -0.674 0.000 2.009 289 K HA -0.252 4.068 4.320 0.000 0.000 0.210 289 K C 2.131 178.556 176.600 -0.292 0.000 1.049 289 K CA 2.125 57.958 56.287 -0.757 0.000 0.929 289 K CB -0.159 31.983 32.500 -0.598 0.000 0.714 289 K HN 0.617 nan 8.250 nan 0.000 0.440 290 E N 0.660 120.745 120.200 -0.190 0.000 2.038 290 E HA -0.216 4.134 4.350 0.000 0.000 0.195 290 E C 2.171 178.727 176.600 -0.074 0.000 1.000 290 E CA 1.635 57.974 56.400 -0.102 0.000 0.803 290 E CB -0.234 29.424 29.700 -0.070 0.000 0.750 290 E HN 0.356 nan 8.360 nan 0.000 0.448 291 I N 1.143 121.672 120.570 -0.069 0.000 2.151 291 I HA -0.317 3.853 4.170 0.000 0.000 0.243 291 I C 2.455 178.559 176.117 -0.021 0.000 1.080 291 I CA 1.198 62.481 61.300 -0.028 0.000 1.339 291 I CB -0.302 37.685 38.000 -0.022 0.000 1.039 291 I HN 0.143 nan 8.210 nan 0.000 0.409 292 L N 0.074 121.269 121.223 -0.046 0.000 2.027 292 L HA -0.200 4.140 4.340 0.000 0.000 0.206 292 L C 2.711 179.573 176.870 -0.014 0.000 1.074 292 L CA 1.179 56.011 54.840 -0.013 0.000 0.745 292 L CB -0.681 41.382 42.059 0.007 0.000 0.898 292 L HN 0.165 nan 8.230 nan 0.000 0.433 293 K N 0.181 120.556 120.400 -0.042 0.000 2.044 293 K HA -0.184 4.136 4.320 0.000 0.000 0.210 293 K C 1.996 178.584 176.600 -0.020 0.000 1.049 293 K CA 1.370 57.635 56.287 -0.037 0.000 0.927 293 K CB -0.348 32.119 32.500 -0.055 0.000 0.713 293 K HN 0.294 nan 8.250 nan 0.000 0.443 294 E N 0.609 120.799 120.200 -0.016 0.000 2.150 294 E HA -0.182 4.168 4.350 0.000 0.000 0.193 294 E C 2.068 178.673 176.600 0.009 0.000 0.985 294 E CA 0.864 57.262 56.400 -0.005 0.000 0.814 294 E CB -0.081 29.617 29.700 -0.003 0.000 0.752 294 E HN 0.307 nan 8.360 nan 0.000 0.466 295 Q N 1.307 121.118 119.800 0.018 0.000 2.079 295 Q HA -0.162 4.179 4.340 0.000 0.000 0.200 295 Q C 2.026 178.041 176.000 0.025 0.000 0.974 295 Q CA 1.924 57.745 55.803 0.031 0.000 0.840 295 Q CB -0.082 28.682 28.738 0.043 0.000 0.898 295 Q HN 0.364 nan 8.270 nan 0.000 0.430 296 E N -0.264 119.948 120.200 0.020 0.000 2.031 296 E HA -0.229 4.121 4.350 0.000 0.000 0.193 296 E C 1.643 178.252 176.600 0.015 0.000 0.994 296 E CA 1.462 57.874 56.400 0.021 0.000 0.800 296 E CB -0.242 29.469 29.700 0.018 0.000 0.752 296 E HN 0.578 nan 8.360 nan 0.000 0.447 297 N N 0.239 118.942 118.700 0.006 0.000 2.104 297 N HA -0.200 4.540 4.740 0.000 0.000 0.190 297 N C 1.698 177.211 175.510 0.006 0.000 1.024 297 N CA 1.397 54.448 53.050 0.003 0.000 0.853 297 N CB -0.240 38.244 38.487 -0.004 0.000 1.008 297 N HN 0.238 nan 8.380 nan 0.000 0.424 298 R N 1.115 121.620 120.500 0.007 0.000 2.325 298 R HA 0.139 4.479 4.340 0.000 0.000 0.214 298 R C -0.217 176.089 176.300 0.010 0.000 0.961 298 R CA 0.243 56.347 56.100 0.006 0.000 1.086 298 R CB 0.132 30.435 30.300 0.005 0.000 1.037 298 R HN -0.110 nan 8.270 nan 0.000 0.493 299 K N -0.083 120.325 120.400 0.014 0.000 3.125 299 K HA -0.111 4.209 4.320 0.000 0.000 0.268 299 K C -0.092 176.519 176.600 0.020 0.000 1.078 299 K CA 1.133 57.430 56.287 0.017 0.000 0.775 299 K CB -1.945 30.564 32.500 0.014 0.000 1.253 299 K HN 0.650 nan 8.250 nan 0.000 0.486 300 G N 0.595 109.410 108.800 0.024 0.000 2.367 300 G HA2 0.500 4.460 3.960 0.000 0.000 0.314 300 G HA3 0.500 4.460 3.960 0.000 0.000 0.314 300 G C -0.163 174.756 174.900 0.032 0.000 1.130 300 G CA -0.828 44.289 45.100 0.029 0.000 0.864 300 G HN 0.173 nan 8.290 nan 0.000 0.486 301 L N 1.835 123.074 121.223 0.028 0.000 2.490 301 L HA 0.394 4.734 4.340 0.000 0.000 0.274 301 L C -0.121 176.767 176.870 0.030 0.000 1.201 301 L CA 0.321 55.175 54.840 0.024 0.000 0.869 301 L CB 0.237 42.301 42.059 0.008 0.000 1.123 301 L HN 0.356 nan 8.230 nan 0.000 0.484 302 I N 5.027 125.621 120.570 0.039 0.000 2.465 302 I HA 0.626 4.796 4.170 0.000 0.000 0.291 302 I C -0.420 175.738 176.117 0.068 0.000 1.014 302 I CA -0.601 60.730 61.300 0.052 0.000 1.093 302 I CB 1.763 39.801 38.000 0.062 0.000 1.267 302 I HN 0.769 nan 8.210 nan 0.000 0.431 303 A N 5.140 128.014 122.820 0.090 0.000 2.343 303 A HA 0.940 5.260 4.320 0.000 0.000 0.308 303 A C -0.950 176.823 177.584 0.315 0.000 1.092 303 A CA -0.480 51.671 52.037 0.191 0.000 0.751 303 A CB 1.543 20.564 19.000 0.035 0.000 1.203 303 A HN 0.796 nan 8.150 nan 0.000 0.452 304 A N 2.281 125.285 122.820 0.305 0.000 2.422 304 A HA 0.793 5.113 4.320 0.000 0.000 0.302 304 A C -0.957 176.512 177.584 -0.192 0.000 1.041 304 A CA -0.357 51.737 52.037 0.096 0.000 0.708 304 A CB 0.988 20.007 19.000 0.031 0.000 1.257 304 A HN 1.471 nan 8.150 nan 0.000 0.414 305 I N 1.593 121.903 120.570 -0.432 0.000 2.785 305 I HA 0.551 4.721 4.170 0.000 0.000 0.302 305 I C 0.824 176.762 176.117 -0.299 0.000 1.069 305 I CA -0.112 60.806 61.300 -0.636 0.000 1.045 305 I CB 1.641 38.873 38.000 -1.280 0.000 1.236 305 I HN 1.313 nan 8.210 nan 0.000 0.429 306 C N 3.913 123.092 119.300 -0.203 0.000 5.145 306 C HA -0.346 4.114 4.460 0.000 0.000 0.287 306 C C 2.157 177.130 174.990 -0.028 0.000 2.128 306 C CA 1.291 60.273 59.018 -0.059 0.000 1.936 306 C CB -1.704 25.991 27.740 -0.075 0.000 3.230 306 C HN 1.058 nan 8.230 nan 0.000 0.589 307 A N 0.654 123.441 122.820 -0.054 0.000 2.195 307 A HA 0.418 4.738 4.320 0.000 0.000 0.210 307 A C 2.133 179.691 177.584 -0.044 0.000 1.165 307 A CA 1.975 53.987 52.037 -0.041 0.000 0.806 307 A CB -0.951 18.012 19.000 -0.060 0.000 0.847 307 A HN 1.986 nan 8.150 nan 0.000 0.482 308 G N 1.281 110.043 108.800 -0.064 0.000 2.503 308 G HA2 -0.218 3.742 3.960 0.000 0.000 0.221 308 G HA3 -0.218 3.742 3.960 0.000 0.000 0.221 308 G C -0.275 174.605 174.900 -0.033 0.000 1.131 308 G CA 1.355 46.426 45.100 -0.048 0.000 0.756 308 G HN 0.481 nan 8.290 nan 0.000 0.572 309 P HA -0.128 nan 4.420 nan 0.000 0.216 309 P C 2.313 179.592 177.300 -0.035 0.000 1.150 309 P CA 2.183 65.249 63.100 -0.057 0.000 0.843 309 P CB -0.384 31.266 31.700 -0.083 0.000 0.787 310 T N -3.090 111.454 114.554 -0.016 0.000 2.897 310 T HA -0.140 4.210 4.350 0.000 0.000 0.271 310 T C 1.810 176.503 174.700 -0.011 0.000 1.084 310 T CA 1.249 63.353 62.100 0.007 0.000 1.123 310 T CB -1.059 67.810 68.868 0.000 0.000 0.865 310 T HN 0.025 nan 8.240 nan 0.000 0.496 311 A N 1.607 124.409 122.820 -0.030 0.000 1.969 311 A HA 0.233 4.553 4.320 0.000 0.000 0.218 311 A C 2.402 179.957 177.584 -0.048 0.000 1.169 311 A CA 1.033 53.020 52.037 -0.084 0.000 0.635 311 A CB -0.719 18.280 19.000 -0.002 0.000 0.810 311 A HN 0.566 nan 8.150 nan 0.000 0.445 312 L N -1.033 120.225 121.223 0.057 0.000 2.046 312 L HA -0.163 4.177 4.340 0.000 0.000 0.208 312 L C 2.543 179.563 176.870 0.251 0.000 1.077 312 L CA 1.088 56.018 54.840 0.149 0.000 0.747 312 L CB -0.660 41.476 42.059 0.127 0.000 0.896 312 L HN 0.446 nan 8.230 nan 0.000 0.432 313 L N 0.595 121.993 121.223 0.292 0.000 1.994 313 L HA -0.122 4.218 4.340 0.000 0.000 0.208 313 L C 2.722 179.711 176.870 0.199 0.000 1.071 313 L CA 2.053 57.164 54.840 0.451 0.000 0.745 313 L CB -0.845 41.432 42.059 0.364 0.000 0.892 313 L HN 0.137 nan 8.230 nan 0.000 0.431 314 A N -1.242 121.577 122.820 -0.002 0.000 1.958 314 A HA -0.291 4.029 4.320 0.000 0.000 0.221 314 A C 1.899 179.387 177.584 -0.160 0.000 1.178 314 A CA 2.258 54.203 52.037 -0.152 0.000 0.642 314 A CB -1.173 17.610 19.000 -0.360 0.000 0.816 314 A HN 0.802 nan 8.150 nan 0.000 0.453 315 H N -1.181 117.898 119.070 0.016 0.000 2.549 315 H HA 0.273 4.829 4.556 0.000 0.000 0.279 315 H C -0.515 174.714 175.328 -0.165 0.000 1.018 315 H CA -0.060 55.958 56.048 -0.050 0.000 1.175 315 H CB 0.150 29.896 29.762 -0.028 0.000 1.485 315 H HN 0.585 nan 8.280 nan 0.000 0.543 316 E N 1.321 121.409 120.200 -0.187 0.000 2.230 316 E HA -0.175 4.175 4.350 0.000 0.000 0.206 316 E C -0.802 175.400 176.600 -0.663 0.000 1.309 316 E CA -0.014 55.861 56.400 -0.875 0.000 0.697 316 E CB -0.904 28.294 29.700 -0.837 0.000 1.146 316 E HN 0.424 nan 8.360 nan 0.000 0.363 317 I N 0.538 120.977 120.570 -0.218 0.000 2.339 317 I HA 0.271 4.441 4.170 0.000 0.000 0.290 317 I C 1.504 177.731 176.117 0.184 0.000 0.994 317 I CA 0.560 61.851 61.300 -0.015 0.000 1.191 317 I CB 0.714 38.768 38.000 0.090 0.000 1.343 317 I HN 0.432 nan 8.210 nan 0.000 0.458 318 G N 5.863 114.745 108.800 0.138 0.000 2.221 318 G HA2 -0.283 3.677 3.960 0.000 0.000 0.265 318 G HA3 -0.283 3.677 3.960 0.000 0.000 0.265 318 G C 0.233 175.402 174.900 0.448 0.000 1.041 318 G CA -0.340 44.923 45.100 0.273 0.000 0.807 318 G HN 0.556 nan 8.290 nan 0.000 0.502 319 F N -0.110 119.845 119.950 0.010 0.000 2.608 319 F HA 0.300 4.827 4.527 0.000 0.000 0.380 319 F C 1.786 177.536 175.800 -0.084 0.000 1.083 319 F CA 1.104 58.957 58.000 -0.245 0.000 1.266 319 F CB 0.867 39.731 39.000 -0.227 0.000 1.076 319 F HN 0.629 nan 8.300 nan 0.000 0.574 320 G N 2.079 110.892 108.800 0.022 0.000 2.213 320 G HA2 -0.263 3.697 3.960 0.000 0.000 0.236 320 G HA3 -0.263 3.697 3.960 0.000 0.000 0.236 320 G C 0.117 175.110 174.900 0.156 0.000 0.991 320 G CA -0.042 45.103 45.100 0.075 0.000 0.629 320 G HN 0.604 nan 8.290 nan 0.000 0.517 321 S N 0.255 116.120 115.700 0.276 0.000 2.600 321 S HA 0.480 4.950 4.470 0.000 0.000 0.265 321 S C 0.372 175.118 174.600 0.242 0.000 1.325 321 S CA -0.057 58.294 58.200 0.252 0.000 1.002 321 S CB 1.444 64.811 63.200 0.278 0.000 0.921 321 S HN 0.443 nan 8.310 nan 0.000 0.554 322 K N 1.683 122.163 120.400 0.132 0.000 2.227 322 K HA 0.506 4.826 4.320 0.000 0.000 0.280 322 K C -0.692 175.916 176.600 0.013 0.000 1.041 322 K CA -0.421 55.910 56.287 0.074 0.000 0.905 322 K CB 0.498 33.019 32.500 0.035 0.000 1.068 322 K HN 0.488 nan 8.250 nan 0.000 0.470 323 V N -0.474 119.410 119.914 -0.050 0.000 3.130 323 V HA 0.674 4.794 4.120 0.000 0.000 0.310 323 V C -0.693 175.184 176.094 -0.361 0.000 1.158 323 V CA -0.748 61.455 62.300 -0.162 0.000 1.029 323 V CB 1.784 33.469 31.823 -0.228 0.000 1.057 323 V HN 0.725 nan 8.190 nan 0.000 0.436 324 T N 0.861 115.201 114.554 -0.357 0.000 2.887 324 T HA 0.930 5.280 4.350 0.000 0.000 0.292 324 T C -0.389 174.181 174.700 -0.217 0.000 1.087 324 T CA 0.503 62.272 62.100 -0.551 0.000 1.009 324 T CB 1.838 70.480 68.868 -0.377 0.000 1.203 324 T HN 1.938 nan 8.240 nan 0.000 0.518 325 T N -0.496 114.028 114.554 -0.050 0.000 2.711 325 T HA 0.436 4.787 4.350 0.000 0.000 0.302 325 T C -0.700 174.074 174.700 0.122 0.000 1.373 325 T CA -0.763 61.387 62.100 0.084 0.000 1.000 325 T CB 0.468 69.450 68.868 0.189 0.000 1.483 325 T HN 0.851 nan 8.240 nan 0.000 0.499 326 H N 1.326 120.412 119.070 0.027 0.000 2.871 326 H HA 0.271 4.827 4.556 0.000 0.000 0.355 326 H C -1.791 173.576 175.328 0.064 0.000 1.092 326 H CA -0.522 55.538 56.048 0.020 0.000 1.420 326 H CB 0.914 30.669 29.762 -0.011 0.000 1.400 326 H HN 0.296 nan 8.280 nan 0.000 0.604 327 P HA -0.179 nan 4.420 nan 0.000 0.217 327 P C 0.979 178.304 177.300 0.042 0.000 1.148 327 P CA 1.388 64.436 63.100 -0.086 0.000 0.828 327 P CB 0.165 31.755 31.700 -0.184 0.000 0.783 328 L N -2.278 119.103 121.223 0.262 0.000 2.610 328 L HA 0.097 4.437 4.340 0.000 0.000 0.232 328 L C 1.692 178.626 176.870 0.106 0.000 1.149 328 L CA 0.505 55.467 54.840 0.203 0.000 0.872 328 L CB -0.496 41.713 42.059 0.249 0.000 0.992 328 L HN -0.047 nan 8.230 nan 0.000 0.447 329 A N -0.829 122.058 122.820 0.111 0.000 2.538 329 A HA 0.080 4.400 4.320 0.000 0.000 0.269 329 A C 1.974 179.559 177.584 0.001 0.000 1.231 329 A CA -0.276 51.791 52.037 0.050 0.000 0.948 329 A CB 0.106 19.146 19.000 0.067 0.000 1.110 329 A HN 0.181 nan 8.150 nan 0.000 0.529 330 K N 0.825 121.175 120.400 -0.082 0.000 1.991 330 K HA -0.206 4.114 4.320 0.000 0.000 0.212 330 K C 1.062 177.495 176.600 -0.279 0.000 1.049 330 K CA 2.051 58.122 56.287 -0.359 0.000 0.932 330 K CB -0.185 31.962 32.500 -0.588 0.000 0.717 330 K HN 0.365 nan 8.250 nan 0.000 0.441 331 D N 1.147 121.438 120.400 -0.182 0.000 2.104 331 D HA -0.169 4.471 4.640 0.000 0.000 0.194 331 D C 0.977 177.240 176.300 -0.062 0.000 0.994 331 D CA 0.967 54.896 54.000 -0.119 0.000 0.830 331 D CB -0.175 40.577 40.800 -0.080 0.000 0.959 331 D HN 0.297 nan 8.370 nan 0.000 0.452 336 G N 1.659 110.375 108.800 -0.141 0.000 2.179 336 G HA2 0.043 4.003 3.960 0.000 0.000 0.220 336 G HA3 0.043 4.003 3.960 0.000 0.000 0.220 336 G C 0.829 175.298 174.900 -0.718 0.000 0.990 336 G CA 0.535 45.423 45.100 -0.354 0.000 0.646 336 G HN 1.777 nan 8.290 nan 0.000 0.517 337 G N 0.046 108.603 108.800 -0.405 0.000 2.395 337 G HA2 -0.296 3.664 3.960 0.000 0.000 0.300 337 G HA3 -0.296 3.664 3.960 0.000 0.000 0.300 337 G C 0.561 175.153 174.900 -0.514 0.000 0.998 337 G CA 1.111 46.004 45.100 -0.344 0.000 1.046 337 G HN 0.972 nan 8.290 nan 0.000 0.513 338 H N -1.796 117.014 119.070 -0.432 0.000 2.539 338 H HA 0.287 4.843 4.556 0.000 0.000 0.269 338 H C 0.325 175.095 175.328 -0.931 0.000 0.980 338 H CA 0.748 56.240 56.048 -0.927 0.000 1.152 338 H CB 0.426 29.053 29.762 -1.891 0.000 1.407 338 H HN 0.632 nan 8.280 nan 0.000 0.564 339 Y N -0.841 119.407 120.300 -0.087 0.000 2.655 339 Y HA 0.261 4.812 4.550 0.000 0.000 0.336 339 Y C 0.116 176.034 175.900 0.029 0.000 1.154 339 Y CA -1.046 57.062 58.100 0.012 0.000 1.055 339 Y CB 1.236 39.737 38.460 0.069 0.000 1.295 339 Y HN -0.301 nan 8.280 nan 0.000 0.465 340 T N 1.420 116.115 114.554 0.235 0.000 2.749 340 T HA 0.254 4.604 4.350 0.000 0.000 0.287 340 T C -1.166 173.636 174.700 0.171 0.000 0.970 340 T CA -0.425 61.767 62.100 0.153 0.000 0.980 340 T CB 0.007 68.933 68.868 0.097 0.000 0.924 340 T HN 0.381 nan 8.240 nan 0.000 0.456 341 Y N 2.522 122.851 120.300 0.048 0.000 2.336 341 Y HA 0.455 5.005 4.550 0.000 0.000 0.331 341 Y C 0.585 176.493 175.900 0.013 0.000 1.211 341 Y CA 0.066 58.180 58.100 0.024 0.000 1.346 341 Y CB 0.903 39.371 38.460 0.012 0.000 1.271 341 Y HN 0.583 nan 8.280 nan 0.000 0.538 342 S N 3.118 118.440 115.700 -0.630 0.000 2.536 342 S HA 0.271 4.741 4.470 0.000 0.000 0.287 342 S C 0.152 174.481 174.600 -0.453 0.000 1.101 342 S CA -0.682 57.297 58.200 -0.368 0.000 0.950 342 S CB 1.573 64.626 63.200 -0.244 0.000 1.056 342 S HN 0.787 nan 8.310 nan 0.000 0.481 343 E N 2.982 123.084 120.200 -0.164 0.000 2.442 343 E HA 0.196 4.546 4.350 0.000 0.000 0.195 343 E C 0.242 176.791 176.600 -0.085 0.000 1.030 343 E CA 0.267 56.619 56.400 -0.080 0.000 0.869 343 E CB -0.009 29.694 29.700 0.005 0.000 0.857 343 E HN 0.753 nan 8.360 nan 0.000 0.505 344 N N 0.438 119.082 118.700 -0.093 0.000 2.353 344 N HA -0.059 4.681 4.740 0.000 0.000 0.248 344 N C 0.740 176.214 175.510 -0.060 0.000 1.240 344 N CA -0.018 52.996 53.050 -0.060 0.000 0.862 344 N CB 0.503 38.959 38.487 -0.052 0.000 1.086 344 N HN 0.115 nan 8.380 nan 0.000 0.453 345 R N 0.756 121.240 120.500 -0.027 0.000 2.152 345 R HA -0.016 4.324 4.340 0.000 0.000 0.232 345 R C -0.157 176.145 176.300 0.003 0.000 1.117 345 R CA 0.745 56.837 56.100 -0.013 0.000 0.981 345 R CB 0.187 30.494 30.300 0.011 0.000 0.870 345 R HN 0.283 nan 8.270 nan 0.000 0.451 346 V N 0.860 120.782 119.914 0.014 0.000 2.612 346 V HA 0.176 4.296 4.120 0.000 0.000 0.301 346 V C -1.292 174.812 176.094 0.018 0.000 1.059 346 V CA -0.916 61.414 62.300 0.050 0.000 0.886 346 V CB 2.069 33.949 31.823 0.094 0.000 1.007 346 V HN -0.010 nan 8.190 nan 0.000 0.426 347 E N 3.811 124.016 120.200 0.009 0.000 2.191 347 E HA 0.477 4.827 4.350 0.000 0.000 0.263 347 E C -0.810 175.800 176.600 0.017 0.000 0.881 347 E CA -0.510 55.883 56.400 -0.012 0.000 0.757 347 E CB 1.581 31.242 29.700 -0.065 0.000 1.147 347 E HN 0.568 nan 8.360 nan 0.000 0.414 348 K N 4.212 124.623 120.400 0.018 0.000 2.464 348 K HA 0.221 4.541 4.320 0.000 0.000 0.252 348 K C -1.187 175.427 176.600 0.023 0.000 1.000 348 K CA -0.571 55.731 56.287 0.025 0.000 0.951 348 K CB 0.737 33.250 32.500 0.021 0.000 1.183 348 K HN 0.425 nan 8.250 nan 0.000 0.445 349 D N 4.170 124.589 120.400 0.032 0.000 2.505 349 D HA 0.247 4.887 4.640 0.000 0.000 0.242 349 D C 0.744 177.071 176.300 0.045 0.000 1.136 349 D CA 0.763 54.786 54.000 0.039 0.000 0.954 349 D CB 0.527 41.359 40.800 0.053 0.000 1.002 349 D HN 0.888 nan 8.370 nan 0.000 0.512 350 G N 3.173 111.994 108.800 0.035 0.000 2.609 350 G HA2 -0.306 3.654 3.960 0.000 0.000 0.288 350 G HA3 -0.306 3.654 3.960 0.000 0.000 0.288 350 G C 0.766 175.686 174.900 0.032 0.000 1.211 350 G CA 0.325 45.446 45.100 0.033 0.000 0.963 350 G HN 0.484 nan 8.290 nan 0.000 0.541 351 L N 1.164 122.411 121.223 0.040 0.000 2.700 351 L HA 0.422 4.762 4.340 0.000 0.000 0.234 351 L C 0.090 176.989 176.870 0.048 0.000 1.156 351 L CA -0.203 54.660 54.840 0.037 0.000 0.946 351 L CB 0.231 42.312 42.059 0.037 0.000 1.216 351 L HN 0.235 nan 8.230 nan 0.000 0.493 352 I N 1.644 122.248 120.570 0.056 0.000 2.390 352 I HA 0.279 4.449 4.170 0.000 0.000 0.283 352 I C -0.551 175.601 176.117 0.058 0.000 1.016 352 I CA -0.203 61.137 61.300 0.066 0.000 1.151 352 I CB 1.927 39.980 38.000 0.088 0.000 1.293 352 I HN 0.000 nan 8.210 nan 0.000 0.458 353 L N 7.873 129.139 121.223 0.071 0.000 2.319 353 L HA 0.558 4.898 4.340 0.000 0.000 0.281 353 L C -0.008 176.967 176.870 0.175 0.000 1.005 353 L CA -0.093 54.805 54.840 0.096 0.000 0.828 353 L CB 1.448 43.546 42.059 0.066 0.000 1.227 353 L HN 0.727 nan 8.230 nan 0.000 0.415 354 T N 0.420 115.046 114.554 0.120 0.000 2.924 354 T HA 0.702 5.052 4.350 0.000 0.000 0.291 354 T C -0.464 174.262 174.700 0.042 0.000 1.045 354 T CA -0.710 61.431 62.100 0.069 0.000 1.015 354 T CB 2.056 70.896 68.868 -0.048 0.000 1.103 354 T HN 0.461 nan 8.240 nan 0.000 0.496 355 S N -1.122 114.504 115.700 -0.123 0.000 2.618 355 S HA 0.479 4.949 4.470 0.000 0.000 0.277 355 S C 0.724 175.216 174.600 -0.181 0.000 1.138 355 S CA -0.923 57.185 58.200 -0.154 0.000 0.844 355 S CB 1.694 64.747 63.200 -0.246 0.000 1.127 355 S HN 0.702 nan 8.310 nan 0.000 0.474 356 R N 0.895 121.327 120.500 -0.114 0.000 2.052 356 R HA 0.259 4.599 4.340 0.000 0.000 0.226 356 R C 1.188 177.477 176.300 -0.018 0.000 1.145 356 R CA 1.114 57.173 56.100 -0.069 0.000 0.952 356 R CB -0.819 29.441 30.300 -0.067 0.000 0.847 356 R HN 0.695 nan 8.270 nan 0.000 0.431 357 G N -1.243 107.542 108.800 -0.024 0.000 2.634 357 G HA2 0.276 4.236 3.960 0.000 0.000 0.309 357 G HA3 0.276 4.236 3.960 0.000 0.000 0.309 357 G C -2.461 172.434 174.900 -0.008 0.000 1.299 357 G CA -0.749 44.374 45.100 0.038 0.000 0.798 357 G HN -0.203 nan 8.290 nan 0.000 0.490 358 P HA -0.036 nan 4.420 nan 0.000 0.215 358 P C 1.985 179.308 177.300 0.038 0.000 1.157 358 P CA 2.104 65.207 63.100 0.004 0.000 0.874 358 P CB 0.041 31.751 31.700 0.016 0.000 0.790 359 G N -1.357 107.480 108.800 0.061 0.000 2.586 359 G HA2 -0.165 3.795 3.960 0.000 0.000 0.215 359 G HA3 -0.165 3.795 3.960 0.000 0.000 0.215 359 G C 1.014 175.980 174.900 0.109 0.000 1.128 359 G CA 1.404 46.559 45.100 0.091 0.000 0.774 359 G HN 0.411 nan 8.290 nan 0.000 0.543 360 T N -3.719 110.881 114.554 0.077 0.000 3.132 360 T HA 0.294 4.644 4.350 0.000 0.000 0.274 360 T C 1.988 176.762 174.700 0.123 0.000 1.011 360 T CA 0.587 62.743 62.100 0.093 0.000 0.899 360 T CB 0.497 69.389 68.868 0.040 0.000 1.089 360 T HN -0.009 nan 8.240 nan 0.000 0.543 361 S N 1.195 116.945 115.700 0.082 0.000 2.382 361 S HA 0.047 4.517 4.470 0.000 0.000 0.228 361 S C 1.215 175.856 174.600 0.068 0.000 1.027 361 S CA 1.093 59.321 58.200 0.048 0.000 0.991 361 S CB -0.500 62.630 63.200 -0.116 0.000 0.823 361 S HN 0.567 nan 8.310 nan 0.000 0.469 362 F N 1.761 121.774 119.950 0.107 0.000 2.113 362 F HA -0.071 4.456 4.527 0.000 0.000 0.297 362 F C 2.476 178.324 175.800 0.079 0.000 1.103 362 F CA 1.141 59.188 58.000 0.078 0.000 1.248 362 F CB -0.459 38.569 39.000 0.047 0.000 0.999 362 F HN 0.200 nan 8.300 nan 0.000 0.475 363 E N -0.344 120.024 120.200 0.280 0.000 2.077 363 E HA -0.240 4.110 4.350 0.000 0.000 0.193 363 E C 1.958 178.664 176.600 0.177 0.000 0.989 363 E CA 1.418 57.927 56.400 0.182 0.000 0.800 363 E CB -0.453 29.334 29.700 0.145 0.000 0.746 363 E HN 0.379 nan 8.360 nan 0.000 0.452 364 F N 1.736 121.708 119.950 0.036 0.000 2.069 364 F HA -0.217 4.310 4.527 0.000 0.000 0.298 364 F C 2.186 177.987 175.800 0.003 0.000 1.113 364 F CA 1.582 59.586 58.000 0.006 0.000 1.214 364 F CB -0.605 38.387 39.000 -0.012 0.000 0.978 364 F HN -0.031 nan 8.300 nan 0.000 0.474 365 A N 0.827 123.609 122.820 -0.063 0.000 1.858 365 A HA -0.137 4.183 4.320 0.000 0.000 0.216 365 A C 2.346 179.859 177.584 -0.119 0.000 1.190 365 A CA 1.852 53.777 52.037 -0.186 0.000 0.617 365 A CB -1.330 17.630 19.000 -0.066 0.000 0.827 365 A HN 0.496 nan 8.150 nan 0.000 0.443 366 L N -0.720 120.500 121.223 -0.006 0.000 2.187 366 L HA -0.218 4.122 4.340 0.000 0.000 0.213 366 L C 3.016 179.868 176.870 -0.030 0.000 1.100 366 L CA 0.910 55.754 54.840 0.006 0.000 0.765 366 L CB -0.506 41.586 42.059 0.056 0.000 0.904 366 L HN 0.474 nan 8.230 nan 0.000 0.437 367 A N 0.265 123.055 122.820 -0.049 0.000 1.930 367 A HA -0.138 4.182 4.320 0.000 0.000 0.217 367 A C 2.192 179.716 177.584 -0.101 0.000 1.175 367 A CA 1.267 53.272 52.037 -0.054 0.000 0.627 367 A CB -0.475 18.507 19.000 -0.029 0.000 0.815 367 A HN 0.353 nan 8.150 nan 0.000 0.443 368 I N -0.595 119.861 120.570 -0.190 0.000 2.202 368 I HA -0.186 3.984 4.170 0.000 0.000 0.242 368 I C 2.324 178.376 176.117 -0.109 0.000 1.091 368 I CA 1.003 62.187 61.300 -0.193 0.000 1.368 368 I CB -0.464 37.350 38.000 -0.311 0.000 1.058 368 I HN 0.126 nan 8.210 nan 0.000 0.410 369 V N 1.122 120.981 119.914 -0.091 0.000 2.332 369 V HA -0.328 3.792 4.120 0.000 0.000 0.248 369 V C 2.548 178.621 176.094 -0.034 0.000 1.055 369 V CA 2.330 64.600 62.300 -0.050 0.000 1.038 369 V CB -0.698 31.106 31.823 -0.031 0.000 0.651 369 V HN 0.534 nan 8.190 nan 0.000 0.450 370 E N 0.336 120.516 120.200 -0.032 0.000 2.072 370 E HA -0.209 4.141 4.350 0.000 0.000 0.191 370 E C 2.188 178.776 176.600 -0.021 0.000 0.985 370 E CA 1.319 57.707 56.400 -0.020 0.000 0.801 370 E CB -0.250 29.441 29.700 -0.014 0.000 0.750 370 E HN 0.557 nan 8.360 nan 0.000 0.452 371 A N 0.248 123.050 122.820 -0.031 0.000 2.019 371 A HA -0.111 4.209 4.320 0.000 0.000 0.219 371 A C 1.898 179.470 177.584 -0.020 0.000 1.164 371 A CA 1.032 53.054 52.037 -0.025 0.000 0.644 371 A CB -0.140 18.839 19.000 -0.035 0.000 0.805 371 A HN 0.295 nan 8.150 nan 0.000 0.449 372 L N -1.042 120.166 121.223 -0.024 0.000 2.425 372 L HA 0.179 4.519 4.340 0.000 0.000 0.215 372 L C 1.047 177.910 176.870 -0.011 0.000 1.065 372 L CA 0.933 55.764 54.840 -0.016 0.000 0.842 372 L CB -0.141 41.907 42.059 -0.018 0.000 1.033 372 L HN 0.311 nan 8.230 nan 0.000 0.474 373 N N -0.359 118.334 118.700 -0.012 0.000 2.177 373 N HA 0.327 5.067 4.740 0.000 0.000 0.218 373 N C 0.506 176.012 175.510 -0.006 0.000 1.182 373 N CA 0.794 53.839 53.050 -0.008 0.000 0.882 373 N CB 1.370 39.853 38.487 -0.007 0.000 1.052 373 N HN 0.198 nan 8.380 nan 0.000 0.519 374 G N 2.432 111.227 108.800 -0.007 0.000 2.733 374 G HA2 -0.286 3.674 3.960 0.000 0.000 0.686 374 G HA3 -0.286 3.674 3.960 0.000 0.000 0.686 374 G C 0.491 175.388 174.900 -0.004 0.000 1.373 374 G CA -0.149 44.949 45.100 -0.005 0.000 0.838 374 G HN 0.350 nan 8.290 nan 0.000 0.588 375 K N 0.132 120.531 120.400 -0.002 0.000 2.519 375 K HA -0.040 4.281 4.320 0.000 0.000 0.196 375 K C 1.681 178.281 176.600 0.000 0.000 1.041 375 K CA 1.575 57.862 56.287 -0.001 0.000 0.954 375 K CB 0.338 32.838 32.500 0.000 0.000 0.774 375 K HN 0.666 nan 8.250 nan 0.000 0.480 376 E N 1.603 121.803 120.200 -0.000 0.000 2.014 376 E HA -0.135 4.215 4.350 0.000 0.000 0.190 376 E C 1.938 178.539 176.600 0.001 0.000 0.980 376 E CA 0.962 57.362 56.400 0.000 0.000 0.807 376 E CB 0.092 29.793 29.700 -0.000 0.000 0.770 376 E HN 0.133 nan 8.360 nan 0.000 0.451 377 V N 1.776 121.690 119.914 0.000 0.000 2.324 377 V HA -0.315 3.805 4.120 0.000 0.000 0.250 377 V C 2.548 178.644 176.094 0.003 0.000 1.060 377 V CA 1.976 64.276 62.300 0.001 0.000 1.042 377 V CB -0.946 30.877 31.823 -0.000 0.000 0.650 377 V HN 0.475 nan 8.190 nan 0.000 0.450 378 A N -0.016 122.806 122.820 0.002 0.000 1.908 378 A HA -0.203 4.117 4.320 0.000 0.000 0.218 378 A C 2.451 180.040 177.584 0.009 0.000 1.181 378 A CA 2.384 54.424 52.037 0.005 0.000 0.627 378 A CB -0.871 18.130 19.000 0.002 0.000 0.818 378 A HN 0.617 nan 8.150 nan 0.000 0.445 379 A N -0.770 122.054 122.820 0.006 0.000 1.908 379 A HA -0.242 4.078 4.320 0.000 0.000 0.218 379 A C 2.128 179.716 177.584 0.005 0.000 1.181 379 A CA 1.752 53.792 52.037 0.005 0.000 0.627 379 A CB -0.602 18.400 19.000 0.002 0.000 0.818 379 A HN 0.683 nan 8.150 nan 0.000 0.445 380 Q N -0.627 119.176 119.800 0.005 0.000 2.119 380 Q HA -0.082 4.258 4.340 0.000 0.000 0.201 380 Q C 2.102 178.108 176.000 0.010 0.000 0.972 380 Q CA 1.504 57.310 55.803 0.006 0.000 0.847 380 Q CB -0.284 28.457 28.738 0.005 0.000 0.903 380 Q HN 0.512 nan 8.270 nan 0.000 0.433 381 V N 1.300 121.223 119.914 0.014 0.000 2.453 381 V HA -0.227 3.893 4.120 0.000 0.000 0.247 381 V C 2.228 178.340 176.094 0.030 0.000 1.048 381 V CA 1.729 64.043 62.300 0.024 0.000 1.049 381 V CB -0.435 31.405 31.823 0.027 0.000 0.672 381 V HN 0.300 nan 8.190 nan 0.000 0.457 382 K N 0.490 120.904 120.400 0.024 0.000 2.148 382 K HA -0.109 4.211 4.320 0.000 0.000 0.204 382 K C 2.202 178.800 176.600 -0.003 0.000 1.050 382 K CA 1.224 57.521 56.287 0.017 0.000 0.942 382 K CB -0.279 32.229 32.500 0.012 0.000 0.724 382 K HN 0.390 nan 8.250 nan 0.000 0.446 383 A N 2.014 124.834 122.820 -0.002 0.000 1.884 383 A HA -0.144 4.176 4.320 0.000 0.000 0.219 383 A C -0.446 177.131 177.584 -0.012 0.000 1.197 383 A CA 1.615 53.647 52.037 -0.008 0.000 0.637 383 A CB -1.665 17.333 19.000 -0.003 0.000 0.827 383 A HN 0.416 nan 8.150 nan 0.000 0.450 384 P HA 0.110 nan 4.420 nan 0.000 0.245 384 P C 0.878 178.171 177.300 -0.011 0.000 1.212 384 P CA 0.318 63.415 63.100 -0.004 0.000 0.774 384 P CB 0.029 31.732 31.700 0.006 0.000 0.999 385 L N -1.420 119.789 121.223 -0.023 0.000 2.478 385 L HA -0.008 4.332 4.340 0.000 0.000 0.223 385 L C 0.453 177.257 176.870 -0.110 0.000 1.140 385 L CA 0.062 54.868 54.840 -0.055 0.000 0.842 385 L CB -0.554 41.461 42.059 -0.073 0.000 0.953 385 L HN -0.249 nan 8.230 nan 0.000 0.452 386 V N -0.059 119.803 119.914 -0.086 0.000 5.487 386 V HA -0.284 3.836 4.120 0.000 0.000 0.302 386 V C 0.598 176.609 176.094 -0.138 0.000 0.511 386 V CA 0.460 62.707 62.300 -0.089 0.000 0.684 386 V CB -2.491 29.291 31.823 -0.068 0.000 0.458 386 V HN 0.266 nan 8.190 nan 0.000 1.195 387 L N -0.248 120.875 121.223 -0.167 0.000 2.479 387 L HA 0.335 4.675 4.340 0.000 0.000 0.248 387 L C 1.390 178.186 176.870 -0.123 0.000 1.205 387 L CA -0.278 54.436 54.840 -0.210 0.000 0.817 387 L CB 0.278 42.205 42.059 -0.219 0.000 1.162 387 L HN 0.319 nan 8.230 nan 0.000 0.486 388 K N 0.000 120.335 120.400 -0.108 0.000 2.780 388 K HA 0.000 4.320 4.320 0.000 0.000 0.191 388 K CA 0.000 56.249 56.287 -0.063 0.000 0.838 388 K CB 0.000 32.474 32.500 -0.044 0.000 1.064 388 K HN 0.000 nan 8.250 nan 0.000 0.543