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 1pe0_1_B DATA FIRST_RESID 202 DATA SEQUENCE ASKRALVILA KGAEEMETVI PVDVMRRAGI KVTVAGLAGK DPVQCSRDVV DATA SEQUENCE ICPDASLEDA KKEGPYDVVV LPGGNLGAQN LSESAAVKEI LKEQENRKGL DATA SEQUENCE IAAICAGPTA LLAHEIGFGS KVTTHPLARD KMMNGGHYTY 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 0.000 177.577 177.584 -0.012 0.000 1.274 202 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 202 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 203 S N 0.611 116.304 115.700 -0.012 0.000 2.576 203 S HA 0.419 4.894 4.470 0.007 0.000 0.276 203 S C 0.199 174.794 174.600 -0.009 0.000 1.339 203 S CA -0.101 58.095 58.200 -0.007 0.000 1.039 203 S CB 0.636 63.834 63.200 -0.003 0.000 0.902 203 S HN 0.575 nan 8.310 nan 0.000 0.516 204 K N 1.768 122.167 120.400 -0.002 0.000 2.202 204 K HA 0.352 4.677 4.320 0.007 0.000 0.264 204 K C 0.121 176.731 176.600 0.017 0.000 1.010 204 K CA 0.045 56.333 56.287 0.002 0.000 0.940 204 K CB 0.481 32.983 32.500 0.003 0.000 0.983 204 K HN 0.456 nan 8.250 nan 0.000 0.475 205 R N 0.778 121.298 120.500 0.034 0.000 2.670 205 R HA 0.735 5.079 4.340 0.007 0.000 0.289 205 R C -1.201 175.214 176.300 0.192 0.000 0.965 205 R CA -1.089 55.069 56.100 0.097 0.000 0.899 205 R CB 2.123 32.443 30.300 0.032 0.000 1.173 205 R HN 0.626 nan 8.270 nan 0.000 0.456 206 A N 2.605 125.554 122.820 0.214 0.000 2.393 206 A HA 0.533 4.857 4.320 0.007 0.000 0.306 206 A C -1.552 176.041 177.584 0.015 0.000 1.050 206 A CA -0.638 51.472 52.037 0.122 0.000 0.724 206 A CB 1.414 20.431 19.000 0.028 0.000 1.248 206 A HN 0.515 nan 8.150 nan 0.000 0.424 207 L N 3.412 124.492 121.223 -0.237 0.000 2.298 207 L HA 0.654 4.998 4.340 0.007 0.000 0.284 207 L C -1.116 175.606 176.870 -0.247 0.000 1.013 207 L CA -0.225 54.296 54.840 -0.532 0.000 0.824 207 L CB 1.506 42.903 42.059 -1.104 0.000 1.221 207 L HN 0.390 nan 8.230 nan 0.000 0.418 208 V N 6.951 126.768 119.914 -0.161 0.000 2.347 208 V HA 0.393 4.517 4.120 0.007 0.000 0.280 208 V C 0.317 176.362 176.094 -0.080 0.000 1.021 208 V CA -0.460 61.789 62.300 -0.084 0.000 0.847 208 V CB 1.256 33.053 31.823 -0.043 0.000 0.990 208 V HN 0.582 nan 8.190 nan 0.000 0.444 209 I N 6.038 126.570 120.570 -0.063 0.000 2.322 209 I HA 0.229 4.403 4.170 0.007 0.000 0.292 209 I C -0.311 175.791 176.117 -0.026 0.000 1.060 209 I CA -0.330 60.941 61.300 -0.049 0.000 1.309 209 I CB 1.054 39.032 38.000 -0.037 0.000 1.415 209 I HN 0.393 nan 8.210 nan 0.000 0.492 210 L N 8.027 129.235 121.223 -0.025 0.000 2.264 210 L HA 0.653 4.997 4.340 0.007 0.000 0.287 210 L C 0.086 176.949 176.870 -0.012 0.000 1.039 210 L CA -0.030 54.800 54.840 -0.017 0.000 0.829 210 L CB 0.673 42.721 42.059 -0.017 0.000 1.211 210 L HN 0.654 nan 8.230 nan 0.000 0.427 211 A N 4.793 127.608 122.820 -0.009 0.000 2.320 211 A HA 0.489 4.813 4.320 0.007 0.000 0.334 211 A C -0.330 177.250 177.584 -0.008 0.000 1.147 211 A CA -0.830 51.203 52.037 -0.005 0.000 0.820 211 A CB 0.610 19.610 19.000 0.000 0.000 1.218 211 A HN 0.689 nan 8.150 nan 0.000 0.482 212 K N 0.428 120.825 120.400 -0.006 0.000 2.484 212 K HA 0.305 4.629 4.320 0.007 0.000 0.280 212 K C 1.081 177.674 176.600 -0.011 0.000 1.013 212 K CA 1.406 57.689 56.287 -0.008 0.000 1.029 212 K CB -0.092 32.405 32.500 -0.006 0.000 0.902 212 K HN 1.727 nan 8.250 nan 0.000 0.481 213 G N 1.854 110.645 108.800 -0.014 0.000 2.175 213 G HA2 -0.267 3.697 3.960 0.007 0.000 0.244 213 G HA3 -0.267 3.697 3.960 0.007 0.000 0.244 213 G C 0.129 175.015 174.900 -0.024 0.000 0.982 213 G CA 0.028 45.117 45.100 -0.019 0.000 0.641 213 G HN 0.933 nan 8.290 nan 0.000 0.527 214 A N 0.007 122.814 122.820 -0.022 0.000 2.425 214 A HA 0.531 4.855 4.320 0.007 0.000 0.242 214 A C 0.680 178.244 177.584 -0.033 0.000 1.077 214 A CA 0.189 52.210 52.037 -0.027 0.000 0.781 214 A CB 0.367 19.354 19.000 -0.022 0.000 1.020 214 A HN 0.297 nan 8.150 nan 0.000 0.494 215 E N 1.280 121.455 120.200 -0.042 0.000 2.166 215 E HA 0.010 4.364 4.350 0.007 0.000 0.279 215 E C 1.081 177.657 176.600 -0.039 0.000 1.095 215 E CA -0.123 56.249 56.400 -0.047 0.000 0.888 215 E CB 0.573 30.235 29.700 -0.063 0.000 1.041 215 E HN 0.718 nan 8.360 nan 0.000 0.414 216 E N 5.052 125.233 120.200 -0.032 0.000 2.153 216 E HA -0.220 4.134 4.350 0.007 0.000 0.194 216 E C 1.410 177.990 176.600 -0.033 0.000 0.988 216 E CA 1.076 57.459 56.400 -0.027 0.000 0.811 216 E CB -0.223 29.465 29.700 -0.020 0.000 0.746 216 E HN 0.555 nan 8.360 nan 0.000 0.466 217 M N 0.673 120.251 119.600 -0.038 0.000 2.156 217 M HA -0.069 4.415 4.480 0.007 0.000 0.264 217 M C 1.960 178.217 176.300 -0.072 0.000 1.067 217 M CA 1.504 56.774 55.300 -0.051 0.000 1.131 217 M CB -0.232 32.344 32.600 -0.039 0.000 1.368 217 M HN 0.036 nan 8.290 nan 0.000 0.416 218 E N -0.483 119.679 120.200 -0.063 0.000 2.418 218 E HA -0.085 4.269 4.350 0.007 0.000 0.197 218 E C 1.593 178.178 176.600 -0.024 0.000 1.026 218 E CA 0.987 57.349 56.400 -0.063 0.000 0.862 218 E CB 0.047 29.694 29.700 -0.089 0.000 0.799 218 E HN 0.470 nan 8.360 nan 0.000 0.518 219 T N -0.290 114.248 114.554 -0.028 0.000 2.988 219 T HA -0.021 4.333 4.350 0.007 0.000 0.240 219 T C 2.064 176.751 174.700 -0.022 0.000 1.014 219 T CA 0.341 62.433 62.100 -0.013 0.000 1.155 219 T CB -0.008 68.850 68.868 -0.017 0.000 0.872 219 T HN -0.048 nan 8.240 nan 0.000 0.440 220 V N 1.921 121.813 119.914 -0.037 0.000 2.343 220 V HA -0.099 4.025 4.120 0.007 0.000 0.247 220 V C 2.408 178.458 176.094 -0.073 0.000 1.051 220 V CA 1.388 63.663 62.300 -0.042 0.000 1.036 220 V CB -0.689 31.113 31.823 -0.035 0.000 0.654 220 V HN 0.443 nan 8.190 nan 0.000 0.451 221 I N 0.038 120.529 120.570 -0.131 0.000 2.179 221 I HA -0.169 4.005 4.170 0.007 0.000 0.242 221 I C -0.133 175.884 176.117 -0.166 0.000 1.088 221 I CA 1.810 62.956 61.300 -0.255 0.000 1.357 221 I CB -1.442 36.263 38.000 -0.493 0.000 1.051 221 I HN 0.365 nan 8.210 nan 0.000 0.409 222 P HA -0.095 nan 4.420 nan 0.000 0.216 222 P C 1.999 179.274 177.300 -0.042 0.000 1.153 222 P CA 1.076 64.153 63.100 -0.037 0.000 0.848 222 P CB 0.079 31.809 31.700 0.050 0.000 0.787 223 V N 0.567 120.463 119.914 -0.029 0.000 2.255 223 V HA -0.263 3.861 4.120 0.007 0.000 0.247 223 V C 2.291 178.376 176.094 -0.016 0.000 1.051 223 V CA 2.293 64.581 62.300 -0.021 0.000 1.018 223 V CB -1.158 30.656 31.823 -0.016 0.000 0.641 223 V HN 0.190 nan 8.190 nan 0.000 0.445 224 D N 0.124 120.513 120.400 -0.019 0.000 2.084 224 D HA -0.143 4.501 4.640 0.007 0.000 0.194 224 D C 2.120 178.426 176.300 0.010 0.000 0.990 224 D CA 1.729 55.728 54.000 -0.001 0.000 0.826 224 D CB -0.073 40.727 40.800 0.001 0.000 0.971 224 D HN 0.262 nan 8.370 nan 0.000 0.453 225 V N 0.999 120.914 119.914 0.003 0.000 2.407 225 V HA -0.242 3.882 4.120 0.007 0.000 0.248 225 V C 2.752 178.851 176.094 0.008 0.000 1.055 225 V CA 1.475 63.791 62.300 0.027 0.000 1.049 225 V CB -0.432 31.411 31.823 0.034 0.000 0.662 225 V HN 0.268 nan 8.190 nan 0.000 0.455 226 M N -0.909 118.682 119.600 -0.015 0.000 2.132 226 M HA -0.160 4.324 4.480 0.007 0.000 0.263 226 M C 2.457 178.755 176.300 -0.003 0.000 1.065 226 M CA 1.759 57.048 55.300 -0.019 0.000 1.122 226 M CB -0.440 32.141 32.600 -0.032 0.000 1.365 226 M HN 0.177 nan 8.290 nan 0.000 0.411 227 R N -0.238 120.263 120.500 0.002 0.000 2.120 227 R HA -0.086 4.258 4.340 0.007 0.000 0.234 227 R C 2.148 178.456 176.300 0.012 0.000 1.123 227 R CA 1.127 57.232 56.100 0.008 0.000 0.975 227 R CB -0.178 30.128 30.300 0.010 0.000 0.866 227 R HN 0.367 nan 8.270 nan 0.000 0.446 228 R N -0.206 120.304 120.500 0.017 0.000 2.189 228 R HA -0.008 4.336 4.340 0.007 0.000 0.223 228 R C 1.842 178.151 176.300 0.016 0.000 1.092 228 R CA 1.085 57.198 56.100 0.021 0.000 0.989 228 R CB 0.008 30.328 30.300 0.034 0.000 0.876 228 R HN 0.147 nan 8.270 nan 0.000 0.457 229 A N -0.190 122.637 122.820 0.012 0.000 2.251 229 A HA 0.232 4.556 4.320 0.007 0.000 0.209 229 A C 1.373 178.960 177.584 0.004 0.000 1.187 229 A CA 0.753 52.794 52.037 0.007 0.000 0.823 229 A CB 0.088 19.088 19.000 0.001 0.000 0.846 229 A HN 0.413 nan 8.150 nan 0.000 0.486 230 G N -0.953 107.851 108.800 0.006 0.000 2.157 230 G HA2 -0.195 3.769 3.960 0.007 0.000 0.239 230 G HA3 -0.195 3.769 3.960 0.007 0.000 0.239 230 G C 0.092 174.995 174.900 0.006 0.000 0.982 230 G CA 0.111 45.214 45.100 0.006 0.000 0.650 230 G HN 0.428 nan 8.290 nan 0.000 0.527 231 I N 0.899 121.473 120.570 0.006 0.000 2.474 231 I HA 0.232 4.406 4.170 0.007 0.000 0.287 231 I C 0.783 176.911 176.117 0.018 0.000 1.048 231 I CA -0.189 61.117 61.300 0.010 0.000 1.383 231 I CB 0.952 38.955 38.000 0.004 0.000 1.412 231 I HN -0.086 nan 8.210 nan 0.000 0.531 232 K N 5.567 125.984 120.400 0.028 0.000 2.273 232 K HA 0.358 4.682 4.320 0.007 0.000 0.287 232 K C -0.958 175.681 176.600 0.065 0.000 1.089 232 K CA -0.339 55.972 56.287 0.039 0.000 0.909 232 K CB 0.931 33.452 32.500 0.035 0.000 1.123 232 K HN 0.336 nan 8.250 nan 0.000 0.473 233 V N 2.871 122.814 119.914 0.048 0.000 2.481 233 V HA 0.208 4.332 4.120 0.007 0.000 0.286 233 V C 0.171 176.294 176.094 0.047 0.000 1.042 233 V CA -0.569 61.758 62.300 0.044 0.000 0.928 233 V CB 1.692 33.523 31.823 0.014 0.000 0.986 233 V HN 0.654 nan 8.190 nan 0.000 0.462 234 T N 4.050 118.630 114.554 0.043 0.000 2.809 234 T HA 0.359 4.713 4.350 0.007 0.000 0.296 234 T C -0.245 174.436 174.700 -0.031 0.000 1.015 234 T CA -0.314 61.804 62.100 0.030 0.000 0.954 234 T CB 1.265 70.189 68.868 0.092 0.000 0.950 234 T HN 0.338 nan 8.240 nan 0.000 0.450 235 V N 3.661 123.564 119.914 -0.018 0.000 2.356 235 V HA 0.497 4.621 4.120 0.007 0.000 0.258 235 V C 0.620 176.696 176.094 -0.030 0.000 1.065 235 V CA -0.650 61.633 62.300 -0.029 0.000 0.935 235 V CB 0.012 31.826 31.823 -0.015 0.000 1.061 235 V HN 1.021 nan 8.190 nan 0.000 0.484 236 A N 4.432 127.222 122.820 -0.051 0.000 2.260 236 A HA 0.707 5.031 4.320 0.007 0.000 0.308 236 A C 0.718 178.283 177.584 -0.032 0.000 1.254 236 A CA -0.109 51.902 52.037 -0.043 0.000 0.874 236 A CB 0.694 19.651 19.000 -0.071 0.000 1.153 236 A HN 0.890 nan 8.150 nan 0.000 0.527 237 G N 1.561 110.350 108.800 -0.019 0.000 2.358 237 G HA2 0.393 4.357 3.960 0.007 0.000 0.273 237 G HA3 0.393 4.357 3.960 0.007 0.000 0.273 237 G C 0.741 175.634 174.900 -0.012 0.000 1.215 237 G CA -0.309 44.782 45.100 -0.013 0.000 0.910 237 G HN 0.834 nan 8.290 nan 0.000 0.467 238 L N 3.861 125.078 121.223 -0.011 0.000 1.971 238 L HA -0.123 4.222 4.340 0.007 0.000 0.215 238 L C 2.827 179.695 176.870 -0.003 0.000 1.072 238 L CA 2.936 57.772 54.840 -0.007 0.000 0.758 238 L CB -0.484 41.574 42.059 -0.001 0.000 0.889 238 L HN 0.536 nan 8.230 nan 0.000 0.433 239 A N -1.791 121.028 122.820 -0.002 0.000 2.119 239 A HA 0.427 4.751 4.320 0.007 0.000 0.217 239 A C 1.283 178.867 177.584 -0.001 0.000 1.153 239 A CA 1.178 53.215 52.037 -0.000 0.000 0.692 239 A CB -0.762 18.238 19.000 -0.000 0.000 0.799 239 A HN 0.747 nan 8.150 nan 0.000 0.458 240 G N -1.492 107.307 108.800 -0.002 0.000 2.403 240 G HA2 0.117 4.081 3.960 0.007 0.000 0.223 240 G HA3 0.117 4.081 3.960 0.007 0.000 0.223 240 G C 0.050 174.950 174.900 -0.001 0.000 1.287 240 G CA -0.024 45.075 45.100 -0.001 0.000 0.982 240 G HN 0.026 nan 8.290 nan 0.000 0.471 241 K N 0.267 120.667 120.400 0.000 0.000 2.379 241 K HA 0.195 4.519 4.320 0.007 0.000 0.194 241 K C -0.223 176.377 176.600 0.000 0.000 1.031 241 K CA 0.175 56.463 56.287 0.001 0.000 1.037 241 K CB 0.099 32.601 32.500 0.003 0.000 0.824 241 K HN 0.365 nan 8.250 nan 0.000 0.516 242 D N 2.314 122.714 120.400 -0.000 0.000 2.400 242 D HA 0.056 4.700 4.640 0.007 0.000 0.238 242 D C -2.429 173.870 176.300 -0.002 0.000 1.157 242 D CA -1.197 52.803 54.000 -0.001 0.000 0.889 242 D CB 0.276 41.075 40.800 -0.001 0.000 1.199 242 D HN -0.129 nan 8.370 nan 0.000 0.436 243 P HA 0.020 nan 4.420 nan 0.000 0.266 243 P C -0.866 176.432 177.300 -0.004 0.000 1.195 243 P CA -0.040 63.058 63.100 -0.002 0.000 0.768 243 P CB 0.555 32.254 31.700 -0.002 0.000 0.838 244 V N 3.768 123.679 119.914 -0.005 0.000 2.370 244 V HA 0.240 4.364 4.120 0.007 0.000 0.283 244 V C 0.286 176.375 176.094 -0.007 0.000 1.023 244 V CA -0.486 61.810 62.300 -0.006 0.000 0.857 244 V CB 1.186 33.004 31.823 -0.008 0.000 0.985 244 V HN 0.487 nan 8.190 nan 0.000 0.443 245 Q N 3.274 123.069 119.800 -0.007 0.000 2.295 245 Q HA 0.295 4.639 4.340 0.007 0.000 0.259 245 Q C -0.493 175.501 176.000 -0.010 0.000 0.976 245 Q CA -0.389 55.409 55.803 -0.008 0.000 0.923 245 Q CB 0.925 29.659 28.738 -0.007 0.000 1.185 245 Q HN 0.884 nan 8.270 nan 0.000 0.410 246 C N 1.556 120.848 119.300 -0.012 0.000 2.411 246 C HA 0.149 4.613 4.460 0.007 0.000 0.358 246 C C 2.276 177.256 174.990 -0.018 0.000 1.349 246 C CA 0.066 59.075 59.018 -0.016 0.000 2.326 246 C CB 0.867 28.597 27.740 -0.017 0.000 2.166 246 C HN 1.110 nan 8.230 nan 0.000 0.609 247 S N 0.837 116.523 115.700 -0.023 0.000 2.392 247 S HA -0.208 4.266 4.470 0.007 0.000 0.232 247 S C 1.109 175.695 174.600 -0.023 0.000 1.041 247 S CA 1.609 59.792 58.200 -0.027 0.000 1.026 247 S CB -0.301 62.877 63.200 -0.037 0.000 0.845 247 S HN 0.738 nan 8.310 nan 0.000 0.465 248 R N 1.108 121.596 120.500 -0.020 0.000 2.791 248 R HA 0.327 4.671 4.340 0.007 0.000 0.357 248 R C -0.408 175.885 176.300 -0.011 0.000 1.173 248 R CA 0.214 56.305 56.100 -0.016 0.000 1.060 248 R CB -0.447 29.844 30.300 -0.015 0.000 1.406 248 R HN 0.259 nan 8.270 nan 0.000 0.580 249 D N -1.754 118.639 120.400 -0.011 0.000 3.059 249 D HA -0.169 4.475 4.640 0.007 0.000 0.213 249 D C -0.382 175.914 176.300 -0.007 0.000 1.144 249 D CA 0.902 54.897 54.000 -0.009 0.000 0.975 249 D CB -1.281 39.515 40.800 -0.007 0.000 1.125 249 D HN 0.096 nan 8.370 nan 0.000 0.412 250 V N 1.084 120.993 119.914 -0.008 0.000 2.572 250 V HA 0.138 4.262 4.120 0.007 0.000 0.291 250 V C 0.924 177.014 176.094 -0.007 0.000 1.039 250 V CA -0.211 62.085 62.300 -0.006 0.000 1.055 250 V CB 1.706 33.524 31.823 -0.007 0.000 0.969 250 V HN -0.054 nan 8.190 nan 0.000 0.482 251 V N 7.293 127.204 119.914 -0.005 0.000 2.370 251 V HA 0.459 4.583 4.120 0.007 0.000 0.279 251 V C -0.002 176.090 176.094 -0.004 0.000 1.029 251 V CA -0.296 62.001 62.300 -0.005 0.000 0.870 251 V CB 1.309 33.130 31.823 -0.003 0.000 0.984 251 V HN 0.620 nan 8.190 nan 0.000 0.451 252 I N 3.826 124.392 120.570 -0.005 0.000 2.433 252 I HA 0.389 4.563 4.170 0.007 0.000 0.292 252 I C -0.313 175.801 176.117 -0.004 0.000 1.001 252 I CA -0.340 60.957 61.300 -0.005 0.000 1.119 252 I CB 1.820 39.815 38.000 -0.007 0.000 1.289 252 I HN 0.505 nan 8.210 nan 0.000 0.438 253 C N 7.559 126.858 119.300 -0.003 0.000 2.303 253 C HA 0.331 4.795 4.460 0.007 0.000 0.341 253 C C -1.642 173.346 174.990 -0.002 0.000 1.244 253 C CA -1.159 57.858 59.018 -0.002 0.000 1.765 253 C CB -0.502 27.238 27.740 0.000 0.000 2.379 253 C HN 0.497 nan 8.230 nan 0.000 0.530 254 P HA 0.138 nan 4.420 nan 0.000 0.271 254 P C 0.184 177.484 177.300 0.000 0.000 1.218 254 P CA 0.194 63.292 63.100 -0.004 0.000 0.780 254 P CB 0.989 32.685 31.700 -0.007 0.000 0.901 255 D N 0.523 120.924 120.400 0.002 0.000 2.178 255 D HA 0.043 4.687 4.640 0.007 0.000 0.202 255 D C 0.876 177.183 176.300 0.011 0.000 0.974 255 D CA 1.408 55.413 54.000 0.008 0.000 0.841 255 D CB 0.176 40.984 40.800 0.014 0.000 0.953 255 D HN 0.554 nan 8.370 nan 0.000 0.478 256 A N -0.240 122.585 122.820 0.008 0.000 2.599 256 A HA 0.504 4.828 4.320 0.007 0.000 0.290 256 A C -0.573 177.013 177.584 0.004 0.000 1.101 256 A CA -0.511 51.532 52.037 0.011 0.000 0.674 256 A CB 0.987 20.002 19.000 0.023 0.000 1.277 256 A HN 0.029 nan 8.150 nan 0.000 0.419 257 S N -0.254 115.449 115.700 0.006 0.000 2.617 257 S HA 0.409 4.883 4.470 0.007 0.000 0.269 257 S C 0.951 175.551 174.600 -0.000 0.000 1.292 257 S CA -0.034 58.166 58.200 0.001 0.000 1.010 257 S CB 0.900 64.102 63.200 0.003 0.000 0.944 257 S HN 1.594 nan 8.310 nan 0.000 0.536 258 L N 1.191 122.409 121.223 -0.008 0.000 2.083 258 L HA -0.023 4.321 4.340 0.007 0.000 0.209 258 L C 2.528 179.399 176.870 0.001 0.000 1.083 258 L CA 2.110 56.941 54.840 -0.014 0.000 0.752 258 L CB -1.146 40.900 42.059 -0.021 0.000 0.899 258 L HN 1.032 nan 8.230 nan 0.000 0.433 259 E N -0.800 119.402 120.200 0.003 0.000 2.097 259 E HA -0.267 4.087 4.350 0.007 0.000 0.196 259 E C 1.509 178.119 176.600 0.017 0.000 1.000 259 E CA 1.820 58.224 56.400 0.008 0.000 0.804 259 E CB -0.013 29.690 29.700 0.005 0.000 0.740 259 E HN 0.589 nan 8.360 nan 0.000 0.454 260 D N -0.487 119.925 120.400 0.020 0.000 2.183 260 D HA -0.023 4.622 4.640 0.007 0.000 0.205 260 D C 1.802 178.133 176.300 0.052 0.000 0.962 260 D CA 0.995 55.013 54.000 0.029 0.000 0.849 260 D CB -0.127 40.687 40.800 0.024 0.000 0.978 260 D HN 0.269 nan 8.370 nan 0.000 0.488 261 A N 1.517 124.372 122.820 0.058 0.000 1.933 261 A HA -0.205 4.119 4.320 0.007 0.000 0.218 261 A C 2.092 179.786 177.584 0.183 0.000 1.175 261 A CA 1.573 53.677 52.037 0.112 0.000 0.628 261 A CB -0.433 18.593 19.000 0.045 0.000 0.814 261 A HN 0.132 nan 8.150 nan 0.000 0.444 262 K N 0.311 120.777 120.400 0.110 0.000 2.009 262 K HA -0.174 4.150 4.320 0.007 0.000 0.210 262 K C 1.394 178.067 176.600 0.121 0.000 1.049 262 K CA 1.811 58.175 56.287 0.129 0.000 0.929 262 K CB -0.227 32.306 32.500 0.056 0.000 0.714 262 K HN 0.415 nan 8.250 nan 0.000 0.440 263 K N 0.959 121.401 120.400 0.070 0.000 2.643 263 K HA -0.021 4.303 4.320 0.007 0.000 0.193 263 K C -0.247 176.371 176.600 0.029 0.000 1.027 263 K CA 0.364 56.674 56.287 0.040 0.000 1.033 263 K CB 0.202 32.717 32.500 0.024 0.000 0.827 263 K HN 0.147 nan 8.250 nan 0.000 0.500 264 E N 1.418 121.650 120.200 0.053 0.000 2.490 264 E HA 0.157 4.511 4.350 0.007 0.000 0.232 264 E C 0.369 176.887 176.600 -0.136 0.000 1.091 264 E CA -0.161 56.238 56.400 -0.003 0.000 1.050 264 E CB 0.350 30.082 29.700 0.053 0.000 1.342 264 E HN 0.389 nan 8.360 nan 0.000 0.454 265 G N 3.337 112.062 108.800 -0.126 0.000 2.953 265 G HA2 -0.243 3.721 3.960 0.007 0.000 0.421 265 G HA3 -0.243 3.721 3.960 0.007 0.000 0.421 265 G C -2.593 172.118 174.900 -0.314 0.000 1.531 265 G CA -1.011 43.971 45.100 -0.196 0.000 0.971 265 G HN 0.234 nan 8.290 nan 0.000 0.558 266 P HA 0.524 nan 4.420 nan 0.000 0.276 266 P C -0.736 176.352 177.300 -0.354 0.000 1.244 266 P CA -0.251 62.739 63.100 -0.184 0.000 0.801 266 P CB 0.396 32.050 31.700 -0.076 0.000 1.006 267 Y N -0.270 120.026 120.300 -0.008 0.000 2.429 267 Y HA 0.210 4.762 4.550 0.003 0.000 0.342 267 Y C 1.522 177.416 175.900 -0.010 0.000 1.004 267 Y CA -0.163 57.931 58.100 -0.009 0.000 1.075 267 Y CB 1.074 39.529 38.460 -0.008 0.000 1.214 267 Y HN 0.355 nan 8.280 nan 0.000 0.455 268 D N 0.934 121.408 120.400 0.124 0.000 2.264 268 D HA -0.040 4.604 4.640 0.007 0.000 0.208 268 D C -0.298 176.041 176.300 0.064 0.000 0.966 268 D CA 1.238 55.277 54.000 0.064 0.000 0.864 268 D CB 0.706 41.527 40.800 0.035 0.000 0.933 268 D HN 0.201 nan 8.370 nan 0.000 0.499 269 V N 0.411 120.378 119.914 0.090 0.000 3.000 269 V HA 0.240 4.364 4.120 0.007 0.000 0.300 269 V C -1.581 174.528 176.094 0.024 0.000 1.251 269 V CA -0.707 61.617 62.300 0.040 0.000 0.972 269 V CB 2.553 34.372 31.823 -0.007 0.000 1.065 269 V HN -0.278 nan 8.190 nan 0.000 0.431 270 V N 6.751 126.667 119.914 0.004 0.000 2.384 270 V HA 0.552 4.676 4.120 0.007 0.000 0.287 270 V C -0.237 175.853 176.094 -0.007 0.000 1.020 270 V CA -0.503 61.776 62.300 -0.036 0.000 0.850 270 V CB 1.760 33.569 31.823 -0.022 0.000 0.987 270 V HN 0.672 nan 8.190 nan 0.000 0.436 271 V N 6.732 126.637 119.914 -0.016 0.000 2.435 271 V HA 0.484 4.608 4.120 0.007 0.000 0.290 271 V C -0.171 175.956 176.094 0.056 0.000 1.030 271 V CA -0.516 61.813 62.300 0.048 0.000 0.881 271 V CB 1.716 33.564 31.823 0.041 0.000 0.983 271 V HN 0.638 nan 8.190 nan 0.000 0.445 272 L N 7.094 128.376 121.223 0.099 0.000 2.324 272 L HA 0.446 4.791 4.340 0.007 0.000 0.274 272 L C -2.503 174.390 176.870 0.038 0.000 1.012 272 L CA -1.595 53.278 54.840 0.055 0.000 0.859 272 L CB 1.684 43.772 42.059 0.049 0.000 1.224 272 L HN 0.424 nan 8.230 nan 0.000 0.429 273 P HA 0.137 nan 4.420 nan 0.000 0.274 273 P C 0.266 177.535 177.300 -0.052 0.000 1.260 273 P CA -0.177 62.911 63.100 -0.020 0.000 0.793 273 P CB 0.791 32.484 31.700 -0.012 0.000 1.048 274 G N -1.203 107.547 108.800 -0.083 0.000 2.630 274 G HA2 0.554 4.518 3.960 0.007 0.000 0.223 274 G HA3 0.554 4.518 3.960 0.007 0.000 0.223 274 G C -0.183 174.677 174.900 -0.066 0.000 1.434 274 G CA -0.463 44.587 45.100 -0.083 0.000 1.057 274 G HN 0.826 nan 8.290 nan 0.000 0.570 275 G N -1.262 107.492 108.800 -0.077 0.000 3.225 275 G HA2 -0.136 3.828 3.960 0.007 0.000 0.686 275 G HA3 -0.136 3.828 3.960 0.007 0.000 0.686 275 G C 0.388 175.253 174.900 -0.059 0.000 1.105 275 G CA 0.225 45.284 45.100 -0.068 0.000 0.831 275 G HN 0.541 nan 8.290 nan 0.000 0.578 276 N N 0.361 119.023 118.700 -0.063 0.000 2.069 276 N HA -0.130 4.615 4.740 0.007 0.000 0.191 276 N C 2.426 177.916 175.510 -0.034 0.000 1.031 276 N CA 1.631 54.651 53.050 -0.050 0.000 0.852 276 N CB -0.133 38.323 38.487 -0.051 0.000 1.018 276 N HN 0.634 nan 8.380 nan 0.000 0.423 277 L N 1.014 122.218 121.223 -0.031 0.000 2.109 277 L HA 0.116 4.460 4.340 0.007 0.000 0.207 277 L C 2.100 178.960 176.870 -0.018 0.000 1.086 277 L CA 1.540 56.367 54.840 -0.021 0.000 0.760 277 L CB -1.095 40.953 42.059 -0.019 0.000 0.910 277 L HN 0.119 nan 8.230 nan 0.000 0.437 278 G N -0.819 107.968 108.800 -0.022 0.000 2.440 278 G HA2 -0.273 3.691 3.960 0.007 0.000 0.218 278 G HA3 -0.273 3.691 3.960 0.007 0.000 0.218 278 G C 1.577 176.469 174.900 -0.014 0.000 1.154 278 G CA 0.807 45.897 45.100 -0.018 0.000 0.767 278 G HN 0.607 nan 8.290 nan 0.000 0.552 279 A N -0.167 122.639 122.820 -0.022 0.000 1.969 279 A HA -0.024 4.300 4.320 0.007 0.000 0.218 279 A C 2.262 179.835 177.584 -0.018 0.000 1.169 279 A CA 1.893 53.917 52.037 -0.020 0.000 0.635 279 A CB -0.408 18.575 19.000 -0.029 0.000 0.810 279 A HN 0.424 nan 8.150 nan 0.000 0.445 280 Q N 0.308 120.098 119.800 -0.017 0.000 2.050 280 Q HA -0.227 4.117 4.340 0.007 0.000 0.202 280 Q C 1.823 177.821 176.000 -0.004 0.000 0.980 280 Q CA 2.106 57.901 55.803 -0.014 0.000 0.840 280 Q CB -0.331 28.400 28.738 -0.012 0.000 0.898 280 Q HN 0.835 nan 8.270 nan 0.000 0.424 281 N N -0.018 118.683 118.700 0.002 0.000 2.120 281 N HA -0.139 4.605 4.740 0.007 0.000 0.188 281 N C 2.049 177.579 175.510 0.034 0.000 1.024 281 N CA 1.087 54.145 53.050 0.015 0.000 0.852 281 N CB -0.074 38.419 38.487 0.009 0.000 1.003 281 N HN 0.187 nan 8.380 nan 0.000 0.424 282 L N 0.350 121.593 121.223 0.033 0.000 2.046 282 L HA -0.141 4.203 4.340 0.007 0.000 0.208 282 L C 2.197 179.139 176.870 0.120 0.000 1.077 282 L CA 0.914 55.798 54.840 0.074 0.000 0.747 282 L CB -0.316 41.774 42.059 0.052 0.000 0.896 282 L HN 0.162 nan 8.230 nan 0.000 0.432 283 S N -0.536 115.161 115.700 -0.005 0.000 2.423 283 S HA -0.141 4.333 4.470 0.007 0.000 0.231 283 S C 1.640 176.215 174.600 -0.042 0.000 1.014 283 S CA 1.055 59.153 58.200 -0.170 0.000 0.965 283 S CB -0.131 62.983 63.200 -0.142 0.000 0.785 283 S HN 0.495 nan 8.310 nan 0.000 0.495 284 E N 0.884 121.118 120.200 0.057 0.000 2.447 284 E HA 0.124 4.478 4.350 0.007 0.000 0.195 284 E C 0.468 177.146 176.600 0.130 0.000 1.028 284 E CA -0.137 56.314 56.400 0.084 0.000 0.876 284 E CB 0.222 29.948 29.700 0.042 0.000 0.885 284 E HN 0.176 nan 8.360 nan 0.000 0.500 285 S N 0.399 116.195 115.700 0.160 0.000 2.481 285 S HA 0.269 4.743 4.470 0.007 0.000 0.276 285 S C 0.993 175.624 174.600 0.051 0.000 1.247 285 S CA -0.062 58.197 58.200 0.097 0.000 1.053 285 S CB 1.158 64.399 63.200 0.068 0.000 0.925 285 S HN 0.265 nan 8.310 nan 0.000 0.491 286 A N 5.330 128.153 122.820 0.004 0.000 1.968 286 A HA 0.215 4.540 4.320 0.007 0.000 0.217 286 A C 2.306 179.829 177.584 -0.103 0.000 1.169 286 A CA 1.368 53.374 52.037 -0.051 0.000 0.638 286 A CB -1.084 17.903 19.000 -0.021 0.000 0.812 286 A HN 1.121 nan 8.150 nan 0.000 0.446 287 A N -0.351 122.430 122.820 -0.066 0.000 1.902 287 A HA -0.016 4.308 4.320 0.007 0.000 0.217 287 A C 2.187 179.710 177.584 -0.101 0.000 1.181 287 A CA 1.812 53.811 52.037 -0.064 0.000 0.623 287 A CB -0.887 18.094 19.000 -0.033 0.000 0.818 287 A HN 0.374 nan 8.150 nan 0.000 0.443 288 V N 0.293 120.138 119.914 -0.115 0.000 2.427 288 V HA -0.257 3.867 4.120 0.007 0.000 0.248 288 V C 2.501 178.395 176.094 -0.333 0.000 1.051 288 V CA 2.283 64.504 62.300 -0.132 0.000 1.048 288 V CB -0.682 31.145 31.823 0.006 0.000 0.666 288 V HN 0.675 nan 8.190 nan 0.000 0.456 289 K N 0.252 120.245 120.400 -0.678 0.000 2.044 289 K HA -0.292 4.032 4.320 0.007 0.000 0.210 289 K C 2.264 178.680 176.600 -0.308 0.000 1.049 289 K CA 2.270 58.068 56.287 -0.814 0.000 0.927 289 K CB -0.186 31.933 32.500 -0.636 0.000 0.713 289 K HN 0.582 nan 8.250 nan 0.000 0.443 290 E N 0.458 120.537 120.200 -0.200 0.000 2.077 290 E HA -0.189 4.165 4.350 0.007 0.000 0.193 290 E C 2.071 178.625 176.600 -0.077 0.000 0.989 290 E CA 1.334 57.669 56.400 -0.108 0.000 0.800 290 E CB -0.078 29.578 29.700 -0.075 0.000 0.746 290 E HN 0.372 nan 8.360 nan 0.000 0.452 291 I N 0.910 121.434 120.570 -0.076 0.000 2.163 291 I HA -0.314 3.860 4.170 0.007 0.000 0.243 291 I C 2.423 178.524 176.117 -0.026 0.000 1.085 291 I CA 0.988 62.265 61.300 -0.037 0.000 1.347 291 I CB -0.236 37.741 38.000 -0.038 0.000 1.044 291 I HN 0.213 nan 8.210 nan 0.000 0.408 292 L N 0.156 121.354 121.223 -0.043 0.000 2.056 292 L HA -0.180 4.164 4.340 0.007 0.000 0.207 292 L C 2.657 179.521 176.870 -0.010 0.000 1.078 292 L CA 1.061 55.897 54.840 -0.007 0.000 0.749 292 L CB -0.637 41.437 42.059 0.025 0.000 0.901 292 L HN 0.167 nan 8.230 nan 0.000 0.433 293 K N 0.476 120.853 120.400 -0.038 0.000 2.026 293 K HA -0.177 4.147 4.320 0.007 0.000 0.208 293 K C 1.924 178.512 176.600 -0.020 0.000 1.048 293 K CA 1.400 57.666 56.287 -0.036 0.000 0.929 293 K CB -0.304 32.164 32.500 -0.054 0.000 0.713 293 K HN 0.437 nan 8.250 nan 0.000 0.439 294 E N 0.636 120.827 120.200 -0.015 0.000 2.058 294 E HA -0.244 4.111 4.350 0.007 0.000 0.194 294 E C 2.189 178.795 176.600 0.011 0.000 0.997 294 E CA 1.132 57.531 56.400 -0.002 0.000 0.801 294 E CB -0.048 29.655 29.700 0.006 0.000 0.746 294 E HN 0.192 nan 8.360 nan 0.000 0.450 295 Q N 1.187 120.998 119.800 0.019 0.000 2.096 295 Q HA -0.203 4.141 4.340 0.007 0.000 0.204 295 Q C 1.724 177.738 176.000 0.023 0.000 0.982 295 Q CA 1.601 57.421 55.803 0.030 0.000 0.850 295 Q CB 0.010 28.770 28.738 0.036 0.000 0.901 295 Q HN 0.272 nan 8.270 nan 0.000 0.422 296 E N -0.355 119.855 120.200 0.016 0.000 2.058 296 E HA -0.193 4.161 4.350 0.007 0.000 0.194 296 E C 1.751 178.357 176.600 0.010 0.000 0.997 296 E CA 1.367 57.776 56.400 0.015 0.000 0.801 296 E CB -0.206 29.497 29.700 0.005 0.000 0.746 296 E HN 0.564 nan 8.360 nan 0.000 0.450 297 N N 0.226 118.928 118.700 0.003 0.000 2.381 297 N HA -0.109 4.635 4.740 0.007 0.000 0.182 297 N C 1.319 176.832 175.510 0.005 0.000 1.025 297 N CA 0.471 53.522 53.050 0.001 0.000 0.888 297 N CB 0.063 38.547 38.487 -0.005 0.000 0.965 297 N HN 0.051 nan 8.380 nan 0.000 0.438 298 R N 0.785 121.290 120.500 0.009 0.000 2.317 298 R HA 0.153 4.497 4.340 0.007 0.000 0.208 298 R C -0.187 176.120 176.300 0.012 0.000 0.914 298 R CA 0.044 56.150 56.100 0.009 0.000 1.060 298 R CB 0.346 30.653 30.300 0.013 0.000 1.015 298 R HN -0.043 nan 8.270 nan 0.000 0.498 299 K N 0.438 120.846 120.400 0.014 0.000 3.150 299 K HA -0.125 4.199 4.320 0.007 0.000 0.267 299 K C -0.049 176.562 176.600 0.019 0.000 1.028 299 K CA 1.018 57.315 56.287 0.016 0.000 0.753 299 K CB -2.017 30.491 32.500 0.013 0.000 1.288 299 K HN 0.524 nan 8.250 nan 0.000 0.473 300 G N 0.254 109.068 108.800 0.024 0.000 2.410 300 G HA2 0.539 4.503 3.960 0.007 0.000 0.330 300 G HA3 0.539 4.503 3.960 0.007 0.000 0.330 300 G C -0.268 174.650 174.900 0.030 0.000 1.142 300 G CA -0.891 44.227 45.100 0.029 0.000 0.902 300 G HN 0.188 nan 8.290 nan 0.000 0.491 301 L N 1.001 122.239 121.223 0.025 0.000 2.456 301 L HA 0.439 4.783 4.340 0.007 0.000 0.272 301 L C -0.132 176.753 176.870 0.026 0.000 1.189 301 L CA 0.215 55.066 54.840 0.020 0.000 0.846 301 L CB 0.335 42.396 42.059 0.002 0.000 1.111 301 L HN 0.345 nan 8.230 nan 0.000 0.475 302 I N 4.954 125.544 120.570 0.033 0.000 2.447 302 I HA 0.549 4.723 4.170 0.007 0.000 0.287 302 I C -0.544 175.610 176.117 0.062 0.000 1.023 302 I CA -0.607 60.720 61.300 0.046 0.000 1.083 302 I CB 1.694 39.728 38.000 0.056 0.000 1.245 302 I HN 0.760 nan 8.210 nan 0.000 0.434 303 A N 5.328 128.197 122.820 0.081 0.000 2.330 303 A HA 0.941 5.265 4.320 0.007 0.000 0.313 303 A C -0.749 177.026 177.584 0.320 0.000 1.124 303 A CA -0.456 51.690 52.037 0.181 0.000 0.774 303 A CB 1.451 20.448 19.000 -0.005 0.000 1.198 303 A HN 0.788 nan 8.150 nan 0.000 0.465 304 A N 2.326 125.334 122.820 0.314 0.000 2.422 304 A HA 0.791 5.116 4.320 0.007 0.000 0.302 304 A C -0.942 176.541 177.584 -0.169 0.000 1.041 304 A CA -0.371 51.729 52.037 0.106 0.000 0.708 304 A CB 0.991 20.010 19.000 0.032 0.000 1.257 304 A HN 1.368 nan 8.150 nan 0.000 0.414 305 I N 1.594 121.934 120.570 -0.384 0.000 2.689 305 I HA 0.541 4.715 4.170 0.007 0.000 0.299 305 I C 0.753 176.698 176.117 -0.288 0.000 1.059 305 I CA -0.089 60.853 61.300 -0.597 0.000 1.055 305 I CB 1.610 38.884 38.000 -1.209 0.000 1.243 305 I HN 1.304 nan 8.210 nan 0.000 0.425 306 C N 3.987 123.167 119.300 -0.200 0.000 4.909 306 C HA -0.340 4.124 4.460 0.007 0.000 0.274 306 C C 2.136 177.114 174.990 -0.021 0.000 2.031 306 C CA 1.243 60.226 59.018 -0.059 0.000 1.853 306 C CB -1.694 25.995 27.740 -0.085 0.000 3.229 306 C HN 1.051 nan 8.230 nan 0.000 0.654 307 A N 0.649 123.440 122.820 -0.047 0.000 2.195 307 A HA 0.426 4.750 4.320 0.007 0.000 0.210 307 A C 2.104 179.665 177.584 -0.039 0.000 1.165 307 A CA 1.978 53.996 52.037 -0.031 0.000 0.806 307 A CB -0.922 18.048 19.000 -0.049 0.000 0.847 307 A HN 1.955 nan 8.150 nan 0.000 0.482 308 G N 1.294 110.058 108.800 -0.060 0.000 2.469 308 G HA2 -0.205 3.759 3.960 0.007 0.000 0.219 308 G HA3 -0.205 3.759 3.960 0.007 0.000 0.219 308 G C -0.323 174.556 174.900 -0.034 0.000 1.150 308 G CA 1.337 46.408 45.100 -0.047 0.000 0.763 308 G HN 0.488 nan 8.290 nan 0.000 0.561 309 P HA -0.090 nan 4.420 nan 0.000 0.221 309 P C 2.161 179.436 177.300 -0.041 0.000 1.145 309 P CA 1.886 64.949 63.100 -0.060 0.000 0.795 309 P CB -0.316 31.324 31.700 -0.100 0.000 0.775 310 T N -3.518 111.024 114.554 -0.019 0.000 2.977 310 T HA -0.053 4.301 4.350 0.007 0.000 0.271 310 T C 1.810 176.505 174.700 -0.010 0.000 1.105 310 T CA 1.049 63.152 62.100 0.005 0.000 1.116 310 T CB -0.913 67.958 68.868 0.004 0.000 0.878 310 T HN 0.012 nan 8.240 nan 0.000 0.509 311 A N 1.603 124.405 122.820 -0.029 0.000 1.968 311 A HA 0.245 4.569 4.320 0.007 0.000 0.217 311 A C 2.371 179.927 177.584 -0.045 0.000 1.169 311 A CA 0.901 52.887 52.037 -0.085 0.000 0.638 311 A CB -0.726 18.268 19.000 -0.010 0.000 0.812 311 A HN 0.550 nan 8.150 nan 0.000 0.446 312 L N -0.960 120.298 121.223 0.058 0.000 2.046 312 L HA -0.168 4.176 4.340 0.007 0.000 0.208 312 L C 2.550 179.585 176.870 0.274 0.000 1.077 312 L CA 1.190 56.123 54.840 0.154 0.000 0.747 312 L CB -0.614 41.518 42.059 0.122 0.000 0.896 312 L HN 0.476 nan 8.230 nan 0.000 0.432 313 L N 0.469 121.871 121.223 0.299 0.000 2.027 313 L HA -0.096 4.248 4.340 0.007 0.000 0.206 313 L C 2.635 179.649 176.870 0.240 0.000 1.074 313 L CA 1.989 57.102 54.840 0.456 0.000 0.745 313 L CB -0.754 41.535 42.059 0.383 0.000 0.898 313 L HN 0.118 nan 8.230 nan 0.000 0.433 314 A N -1.363 121.476 122.820 0.031 0.000 1.972 314 A HA -0.227 4.097 4.320 0.007 0.000 0.219 314 A C 1.742 179.261 177.584 -0.108 0.000 1.169 314 A CA 1.898 53.870 52.037 -0.108 0.000 0.635 314 A CB -1.042 17.777 19.000 -0.302 0.000 0.810 314 A HN 0.779 nan 8.150 nan 0.000 0.446 315 H N -0.792 118.311 119.070 0.056 0.000 2.505 315 H HA 0.254 4.814 4.556 0.006 0.000 0.286 315 H C -0.603 174.672 175.328 -0.088 0.000 1.072 315 H CA -0.199 55.845 56.048 -0.007 0.000 1.141 315 H CB 0.101 29.862 29.762 -0.001 0.000 1.550 315 H HN 0.563 nan 8.280 nan 0.000 0.547 316 E N 1.350 121.529 120.200 -0.035 0.000 2.210 316 E HA -0.186 4.168 4.350 0.007 0.000 0.201 316 E C -0.702 175.587 176.600 -0.518 0.000 1.339 316 E CA 0.047 56.122 56.400 -0.543 0.000 0.699 316 E CB -0.917 28.396 29.700 -0.645 0.000 1.126 316 E HN 0.440 nan 8.360 nan 0.000 0.355 317 I N 0.436 120.943 120.570 -0.104 0.000 2.377 317 I HA 0.250 4.424 4.170 0.007 0.000 0.293 317 I C 1.566 177.809 176.117 0.209 0.000 0.987 317 I CA 0.582 61.895 61.300 0.021 0.000 1.185 317 I CB 0.957 39.025 38.000 0.113 0.000 1.341 317 I HN 0.436 nan 8.210 nan 0.000 0.455 318 G N 5.927 114.809 108.800 0.137 0.000 2.305 318 G HA2 -0.291 3.673 3.960 0.007 0.000 0.287 318 G HA3 -0.291 3.673 3.960 0.007 0.000 0.287 318 G C 0.321 175.489 174.900 0.445 0.000 1.036 318 G CA -0.178 45.078 45.100 0.260 0.000 0.887 318 G HN 0.562 nan 8.290 nan 0.000 0.505 319 F N -0.405 119.561 119.950 0.027 0.000 2.628 319 F HA 0.270 4.801 4.527 0.007 0.000 0.362 319 F C 1.844 177.614 175.800 -0.049 0.000 1.148 319 F CA 1.006 58.885 58.000 -0.203 0.000 1.352 319 F CB 0.730 39.597 39.000 -0.222 0.000 1.081 319 F HN 0.617 nan 8.300 nan 0.000 0.605 320 G N 1.881 110.723 108.800 0.070 0.000 2.199 320 G HA2 -0.275 3.689 3.960 0.007 0.000 0.254 320 G HA3 -0.275 3.689 3.960 0.007 0.000 0.254 320 G C 0.014 175.014 174.900 0.166 0.000 0.982 320 G CA 0.060 45.220 45.100 0.101 0.000 0.632 320 G HN 0.604 nan 8.290 nan 0.000 0.529 321 S N 0.067 115.938 115.700 0.285 0.000 2.617 321 S HA 0.503 4.977 4.470 0.007 0.000 0.269 321 S C 0.350 175.086 174.600 0.226 0.000 1.292 321 S CA -0.269 58.078 58.200 0.245 0.000 1.010 321 S CB 1.685 65.039 63.200 0.256 0.000 0.944 321 S HN 0.516 nan 8.310 nan 0.000 0.536 322 K N 2.102 122.572 120.400 0.117 0.000 2.285 322 K HA 0.430 4.754 4.320 0.007 0.000 0.286 322 K C -0.607 175.989 176.600 -0.007 0.000 1.072 322 K CA -0.402 55.919 56.287 0.057 0.000 0.913 322 K CB 0.093 32.608 32.500 0.026 0.000 1.067 322 K HN 0.488 nan 8.250 nan 0.000 0.479 323 V N -0.028 119.840 119.914 -0.077 0.000 3.102 323 V HA 0.673 4.798 4.120 0.007 0.000 0.312 323 V C -0.685 175.181 176.094 -0.380 0.000 1.135 323 V CA -0.749 61.438 62.300 -0.188 0.000 1.022 323 V CB 1.740 33.401 31.823 -0.271 0.000 1.056 323 V HN 0.748 nan 8.190 nan 0.000 0.436 324 T N 1.091 115.423 114.554 -0.369 0.000 2.916 324 T HA 0.917 5.271 4.350 0.007 0.000 0.292 324 T C -0.344 174.210 174.700 -0.243 0.000 1.064 324 T CA 0.500 62.271 62.100 -0.548 0.000 1.011 324 T CB 1.830 70.467 68.868 -0.384 0.000 1.152 324 T HN 1.800 nan 8.240 nan 0.000 0.510 325 T N -0.457 114.042 114.554 -0.091 0.000 2.671 325 T HA 0.464 4.818 4.350 0.007 0.000 0.300 325 T C -0.774 173.980 174.700 0.091 0.000 1.238 325 T CA -0.730 61.397 62.100 0.046 0.000 1.020 325 T CB 0.605 69.563 68.868 0.150 0.000 1.503 325 T HN 0.796 nan 8.240 nan 0.000 0.497 326 H N 1.107 120.187 119.070 0.016 0.000 2.707 326 H HA 0.340 4.900 4.556 0.007 0.000 0.359 326 H C -1.824 173.539 175.328 0.057 0.000 1.113 326 H CA -0.818 55.238 56.048 0.014 0.000 1.422 326 H CB 1.079 30.832 29.762 -0.016 0.000 1.443 326 H HN 0.284 nan 8.280 nan 0.000 0.591 327 P HA -0.196 nan 4.420 nan 0.000 0.216 327 P C 1.220 178.531 177.300 0.019 0.000 1.153 327 P CA 1.472 64.487 63.100 -0.142 0.000 0.858 327 P CB 0.151 31.710 31.700 -0.235 0.000 0.789 328 L N -2.076 119.291 121.223 0.240 0.000 2.551 328 L HA -0.017 4.327 4.340 0.007 0.000 0.228 328 L C 1.876 178.814 176.870 0.112 0.000 1.153 328 L CA 0.750 55.706 54.840 0.193 0.000 0.851 328 L CB -0.597 41.602 42.059 0.232 0.000 0.959 328 L HN -0.019 nan 8.230 nan 0.000 0.451 329 A N -0.733 122.162 122.820 0.125 0.000 2.431 329 A HA 0.057 4.381 4.320 0.007 0.000 0.239 329 A C 2.187 179.795 177.584 0.040 0.000 1.230 329 A CA -0.236 51.843 52.037 0.071 0.000 0.928 329 A CB -0.107 18.943 19.000 0.083 0.000 1.006 329 A HN 0.249 nan 8.150 nan 0.000 0.520 330 R N 0.732 121.226 120.500 -0.010 0.000 2.080 330 R HA -0.184 4.160 4.340 0.007 0.000 0.236 330 R C 1.095 177.301 176.300 -0.157 0.000 1.137 330 R CA 2.249 58.248 56.100 -0.169 0.000 0.943 330 R CB -0.269 29.762 30.300 -0.448 0.000 0.846 330 R HN 0.360 nan 8.270 nan 0.000 0.431 331 D N 0.267 120.596 120.400 -0.119 0.000 2.123 331 D HA -0.197 4.447 4.640 0.007 0.000 0.196 331 D C 1.697 177.974 176.300 -0.037 0.000 0.992 331 D CA 1.320 55.269 54.000 -0.085 0.000 0.833 331 D CB -0.178 40.583 40.800 -0.064 0.000 0.954 331 D HN 0.316 nan 8.370 nan 0.000 0.455 332 K N -0.175 120.218 120.400 -0.012 0.000 2.026 332 K HA -0.136 4.188 4.320 0.007 0.000 0.208 332 K C 2.048 178.675 176.600 0.046 0.000 1.048 332 K CA 0.959 57.255 56.287 0.015 0.000 0.929 332 K CB -0.108 32.402 32.500 0.017 0.000 0.713 332 K HN -0.042 nan 8.250 nan 0.000 0.439 333 M N 0.285 119.918 119.600 0.055 0.000 2.159 333 M HA -0.064 4.420 4.480 0.007 0.000 0.263 333 M C 1.347 177.748 176.300 0.167 0.000 1.063 333 M CA 1.468 56.834 55.300 0.109 0.000 1.110 333 M CB 0.123 32.782 32.600 0.099 0.000 1.374 333 M HN 0.130 nan 8.290 nan 0.000 0.411 334 M N -0.242 119.405 119.600 0.079 0.000 2.495 334 M HA 0.153 4.637 4.480 0.007 0.000 0.237 334 M C 0.247 176.537 176.300 -0.016 0.000 1.131 334 M CA 0.025 55.358 55.300 0.054 0.000 1.032 334 M CB -1.858 30.727 32.600 -0.025 0.000 1.513 334 M HN 0.355 nan 8.290 nan 0.000 0.488 335 N N 1.028 119.728 118.700 0.000 0.000 2.452 335 N HA 0.183 4.927 4.740 0.007 0.000 0.266 335 N C 1.037 176.495 175.510 -0.085 0.000 1.209 335 N CA 0.922 53.954 53.050 -0.031 0.000 0.929 335 N CB 0.450 38.941 38.487 0.007 0.000 1.063 335 N HN 0.491 nan 8.380 nan 0.000 0.472 336 G N 2.362 111.046 108.800 -0.193 0.000 2.176 336 G HA2 -0.233 3.731 3.960 0.007 0.000 0.232 336 G HA3 -0.233 3.731 3.960 0.007 0.000 0.232 336 G C 0.653 175.101 174.900 -0.752 0.000 0.986 336 G CA 0.080 44.918 45.100 -0.437 0.000 0.643 336 G HN 1.296 nan 8.290 nan 0.000 0.522 337 G N -0.090 108.446 108.800 -0.441 0.000 2.366 337 G HA2 -0.279 3.685 3.960 0.007 0.000 0.299 337 G HA3 -0.279 3.685 3.960 0.007 0.000 0.299 337 G C 0.509 175.106 174.900 -0.505 0.000 1.020 337 G CA 1.081 45.970 45.100 -0.352 0.000 1.026 337 G HN 1.006 nan 8.290 nan 0.000 0.512 338 H N -1.762 117.032 119.070 -0.460 0.000 2.539 338 H HA 0.305 4.865 4.556 0.007 0.000 0.269 338 H C 0.451 175.174 175.328 -1.008 0.000 0.980 338 H CA 0.713 56.170 56.048 -0.984 0.000 1.152 338 H CB 0.357 28.959 29.762 -1.934 0.000 1.407 338 H HN 0.644 nan 8.280 nan 0.000 0.564 339 Y N -1.016 119.232 120.300 -0.086 0.000 2.689 339 Y HA 0.316 4.871 4.550 0.007 0.000 0.333 339 Y C 0.162 176.077 175.900 0.024 0.000 1.190 339 Y CA -1.044 57.061 58.100 0.008 0.000 1.063 339 Y CB 1.179 39.672 38.460 0.055 0.000 1.294 339 Y HN -0.320 nan 8.280 nan 0.000 0.466 340 T N 1.080 115.779 114.554 0.242 0.000 2.786 340 T HA 0.295 4.649 4.350 0.007 0.000 0.283 340 T C -1.369 173.434 174.700 0.172 0.000 0.992 340 T CA -0.474 61.720 62.100 0.157 0.000 0.954 340 T CB 0.120 69.049 68.868 0.102 0.000 0.934 340 T HN 0.375 nan 8.240 nan 0.000 0.440 341 Y N 2.374 122.700 120.300 0.044 0.000 2.326 341 Y HA 0.493 5.047 4.550 0.007 0.000 0.333 341 Y C 0.614 176.520 175.900 0.010 0.000 1.240 341 Y CA 0.169 58.281 58.100 0.019 0.000 1.365 341 Y CB 0.965 39.429 38.460 0.006 0.000 1.289 341 Y HN 0.569 nan 8.280 nan 0.000 0.548 342 S N 2.632 117.999 115.700 -0.556 0.000 2.548 342 S HA 0.311 4.785 4.470 0.007 0.000 0.286 342 S C -0.057 174.312 174.600 -0.385 0.000 1.098 342 S CA -0.657 57.352 58.200 -0.318 0.000 0.930 342 S CB 1.606 64.663 63.200 -0.238 0.000 1.070 342 S HN 0.755 nan 8.310 nan 0.000 0.480 343 E N 2.352 122.481 120.200 -0.117 0.000 2.472 343 E HA 0.259 4.613 4.350 0.007 0.000 0.196 343 E C -0.072 176.491 176.600 -0.062 0.000 1.033 343 E CA 0.124 56.499 56.400 -0.041 0.000 0.886 343 E CB 0.060 29.777 29.700 0.028 0.000 0.944 343 E HN 0.734 nan 8.360 nan 0.000 0.492 344 N N 0.404 119.057 118.700 -0.079 0.000 2.407 344 N HA -0.007 4.737 4.740 0.007 0.000 0.250 344 N C 0.776 176.254 175.510 -0.053 0.000 1.236 344 N CA -0.068 52.951 53.050 -0.051 0.000 0.879 344 N CB 0.617 39.078 38.487 -0.044 0.000 1.088 344 N HN 0.055 nan 8.380 nan 0.000 0.450 345 R N 0.794 121.280 120.500 -0.022 0.000 2.127 345 R HA -0.043 4.301 4.340 0.007 0.000 0.238 345 R C -0.079 176.222 176.300 0.002 0.000 1.134 345 R CA 0.804 56.897 56.100 -0.010 0.000 0.975 345 R CB 0.091 30.399 30.300 0.013 0.000 0.865 345 R HN 0.307 nan 8.270 nan 0.000 0.447 346 V N 0.633 120.556 119.914 0.016 0.000 2.686 346 V HA 0.235 4.359 4.120 0.007 0.000 0.306 346 V C -1.158 174.946 176.094 0.016 0.000 1.065 346 V CA -0.919 61.410 62.300 0.049 0.000 0.894 346 V CB 2.099 33.978 31.823 0.093 0.000 1.004 346 V HN -0.005 nan 8.190 nan 0.000 0.424 347 E N 3.458 123.665 120.200 0.010 0.000 2.224 347 E HA 0.533 4.887 4.350 0.007 0.000 0.265 347 E C -1.009 175.599 176.600 0.013 0.000 0.878 347 E CA -0.592 55.800 56.400 -0.013 0.000 0.759 347 E CB 1.800 31.458 29.700 -0.069 0.000 1.164 347 E HN 0.593 nan 8.360 nan 0.000 0.414 348 K N 3.753 124.161 120.400 0.013 0.000 2.535 348 K HA 0.335 4.659 4.320 0.007 0.000 0.253 348 K C -1.569 175.043 176.600 0.019 0.000 0.953 348 K CA -0.658 55.641 56.287 0.020 0.000 0.863 348 K CB 0.931 33.441 32.500 0.017 0.000 1.111 348 K HN 0.431 nan 8.250 nan 0.000 0.431 349 D N 3.843 124.260 120.400 0.027 0.000 2.446 349 D HA 0.390 5.034 4.640 0.007 0.000 0.251 349 D C 0.545 176.870 176.300 0.043 0.000 1.137 349 D CA 0.833 54.854 54.000 0.035 0.000 0.890 349 D CB 1.002 41.829 40.800 0.045 0.000 1.071 349 D HN 0.827 nan 8.370 nan 0.000 0.528 350 G N 3.184 112.005 108.800 0.034 0.000 2.531 350 G HA2 -0.260 3.704 3.960 0.007 0.000 0.274 350 G HA3 -0.260 3.704 3.960 0.007 0.000 0.274 350 G C 0.223 175.142 174.900 0.032 0.000 1.159 350 G CA 0.086 45.207 45.100 0.034 0.000 0.969 350 G HN 0.499 nan 8.290 nan 0.000 0.554 351 L N 1.037 122.282 121.223 0.037 0.000 2.783 351 L HA 0.416 4.760 4.340 0.007 0.000 0.236 351 L C 0.516 177.413 176.870 0.044 0.000 1.225 351 L CA 0.453 55.313 54.840 0.034 0.000 1.026 351 L CB -0.638 41.440 42.059 0.032 0.000 1.314 351 L HN 0.344 nan 8.230 nan 0.000 0.489 352 I N 1.331 121.932 120.570 0.050 0.000 2.420 352 I HA 0.304 4.478 4.170 0.007 0.000 0.282 352 I C -0.277 175.870 176.117 0.050 0.000 1.019 352 I CA -0.334 61.001 61.300 0.058 0.000 1.130 352 I CB 2.349 40.395 38.000 0.076 0.000 1.262 352 I HN -0.003 nan 8.210 nan 0.000 0.454 353 L N 7.781 129.043 121.223 0.064 0.000 2.325 353 L HA 0.634 4.979 4.340 0.007 0.000 0.281 353 L C -0.072 176.900 176.870 0.170 0.000 1.004 353 L CA -0.040 54.854 54.840 0.089 0.000 0.823 353 L CB 1.562 43.654 42.059 0.055 0.000 1.236 353 L HN 0.750 nan 8.230 nan 0.000 0.415 354 T N 0.468 115.098 114.554 0.126 0.000 2.916 354 T HA 0.709 5.064 4.350 0.007 0.000 0.292 354 T C -0.543 174.186 174.700 0.048 0.000 1.055 354 T CA -0.712 61.433 62.100 0.075 0.000 1.009 354 T CB 2.007 70.843 68.868 -0.054 0.000 1.118 354 T HN 0.488 nan 8.240 nan 0.000 0.497 355 S N -1.233 114.389 115.700 -0.129 0.000 2.651 355 S HA 0.497 4.971 4.470 0.007 0.000 0.279 355 S C 0.552 175.038 174.600 -0.189 0.000 1.148 355 S CA -0.913 57.191 58.200 -0.161 0.000 0.837 355 S CB 1.743 64.786 63.200 -0.262 0.000 1.138 355 S HN 0.708 nan 8.310 nan 0.000 0.478 356 R N 0.568 120.996 120.500 -0.120 0.000 2.112 356 R HA 0.304 4.648 4.340 0.007 0.000 0.216 356 R C 1.057 177.359 176.300 0.004 0.000 1.080 356 R CA 0.824 56.884 56.100 -0.067 0.000 0.996 356 R CB -0.232 30.030 30.300 -0.062 0.000 0.902 356 R HN 0.702 nan 8.270 nan 0.000 0.449 357 G N -0.655 108.135 108.800 -0.017 0.000 2.428 357 G HA2 0.174 4.138 3.960 0.007 0.000 0.304 357 G HA3 0.174 4.138 3.960 0.007 0.000 0.304 357 G C -2.546 172.350 174.900 -0.007 0.000 1.303 357 G CA -0.809 44.321 45.100 0.049 0.000 0.825 357 G HN -0.294 nan 8.290 nan 0.000 0.484 358 P HA -0.045 nan 4.420 nan 0.000 0.216 358 P C 1.950 179.272 177.300 0.036 0.000 1.153 358 P CA 2.149 65.248 63.100 -0.001 0.000 0.858 358 P CB 0.072 31.776 31.700 0.007 0.000 0.789 359 G N -1.471 107.366 108.800 0.060 0.000 2.625 359 G HA2 -0.145 3.819 3.960 0.007 0.000 0.214 359 G HA3 -0.145 3.819 3.960 0.007 0.000 0.214 359 G C 1.041 176.002 174.900 0.102 0.000 1.132 359 G CA 1.309 46.462 45.100 0.088 0.000 0.782 359 G HN 0.405 nan 8.290 nan 0.000 0.538 360 T N -3.641 110.956 114.554 0.072 0.000 3.132 360 T HA 0.281 4.635 4.350 0.007 0.000 0.274 360 T C 2.011 176.781 174.700 0.117 0.000 1.011 360 T CA 0.614 62.767 62.100 0.088 0.000 0.899 360 T CB 0.476 69.368 68.868 0.040 0.000 1.089 360 T HN -0.014 nan 8.240 nan 0.000 0.543 361 S N 1.249 116.994 115.700 0.076 0.000 2.368 361 S HA 0.031 4.505 4.470 0.007 0.000 0.225 361 S C 1.221 175.857 174.600 0.060 0.000 1.030 361 S CA 1.194 59.417 58.200 0.039 0.000 0.999 361 S CB -0.507 62.619 63.200 -0.123 0.000 0.844 361 S HN 0.575 nan 8.310 nan 0.000 0.459 362 F N 1.696 121.708 119.950 0.104 0.000 2.146 362 F HA -0.056 4.474 4.527 0.005 0.000 0.298 362 F C 2.462 178.311 175.800 0.081 0.000 1.096 362 F CA 1.047 59.094 58.000 0.079 0.000 1.275 362 F CB -0.432 38.597 39.000 0.048 0.000 1.008 362 F HN 0.202 nan 8.300 nan 0.000 0.480 363 E N -0.333 120.034 120.200 0.278 0.000 2.077 363 E HA -0.249 4.105 4.350 0.007 0.000 0.193 363 E C 1.977 178.686 176.600 0.182 0.000 0.989 363 E CA 1.488 57.999 56.400 0.185 0.000 0.800 363 E CB -0.433 29.356 29.700 0.148 0.000 0.746 363 E HN 0.387 nan 8.360 nan 0.000 0.452 364 F N 1.509 121.479 119.950 0.034 0.000 2.102 364 F HA -0.185 4.346 4.527 0.006 0.000 0.298 364 F C 2.160 177.960 175.800 0.001 0.000 1.105 364 F CA 1.522 59.525 58.000 0.004 0.000 1.239 364 F CB -0.483 38.508 39.000 -0.015 0.000 0.991 364 F HN -0.041 nan 8.300 nan 0.000 0.474 365 A N 0.640 123.440 122.820 -0.034 0.000 1.873 365 A HA -0.104 4.220 4.320 0.007 0.000 0.215 365 A C 2.313 179.835 177.584 -0.102 0.000 1.186 365 A CA 1.713 53.655 52.037 -0.158 0.000 0.616 365 A CB -1.223 17.745 19.000 -0.053 0.000 0.823 365 A HN 0.486 nan 8.150 nan 0.000 0.442 366 L N -0.780 120.444 121.223 0.001 0.000 2.201 366 L HA -0.168 4.176 4.340 0.007 0.000 0.212 366 L C 2.999 179.854 176.870 -0.026 0.000 1.105 366 L CA 0.833 55.679 54.840 0.011 0.000 0.775 366 L CB -0.464 41.630 42.059 0.059 0.000 0.913 366 L HN 0.455 nan 8.230 nan 0.000 0.440 367 A N 0.289 123.081 122.820 -0.046 0.000 1.930 367 A HA -0.129 4.195 4.320 0.007 0.000 0.217 367 A C 2.199 179.721 177.584 -0.104 0.000 1.175 367 A CA 1.209 53.213 52.037 -0.055 0.000 0.627 367 A CB -0.472 18.508 19.000 -0.032 0.000 0.815 367 A HN 0.334 nan 8.150 nan 0.000 0.443 368 I N -0.506 119.947 120.570 -0.194 0.000 2.202 368 I HA -0.197 3.977 4.170 0.007 0.000 0.242 368 I C 2.339 178.390 176.117 -0.111 0.000 1.091 368 I CA 1.021 62.200 61.300 -0.201 0.000 1.368 368 I CB -0.366 37.447 38.000 -0.313 0.000 1.058 368 I HN 0.140 nan 8.210 nan 0.000 0.410 369 V N 0.902 120.763 119.914 -0.089 0.000 2.287 369 V HA -0.328 3.796 4.120 0.007 0.000 0.248 369 V C 2.513 178.587 176.094 -0.034 0.000 1.053 369 V CA 2.309 64.580 62.300 -0.048 0.000 1.027 369 V CB -0.688 31.119 31.823 -0.028 0.000 0.646 369 V HN 0.507 nan 8.190 nan 0.000 0.447 370 E N 0.233 120.415 120.200 -0.031 0.000 2.110 370 E HA -0.224 4.130 4.350 0.007 0.000 0.193 370 E C 2.142 178.729 176.600 -0.021 0.000 0.988 370 E CA 1.367 57.755 56.400 -0.019 0.000 0.804 370 E CB -0.235 29.457 29.700 -0.014 0.000 0.745 370 E HN 0.578 nan 8.360 nan 0.000 0.458 371 A N -0.017 122.784 122.820 -0.031 0.000 2.014 371 A HA -0.068 4.256 4.320 0.007 0.000 0.218 371 A C 1.867 179.438 177.584 -0.022 0.000 1.163 371 A CA 0.836 52.857 52.037 -0.026 0.000 0.652 371 A CB -0.074 18.905 19.000 -0.035 0.000 0.808 371 A HN 0.270 nan 8.150 nan 0.000 0.449 372 L N -1.277 119.930 121.223 -0.026 0.000 2.388 372 L HA 0.208 4.552 4.340 0.007 0.000 0.209 372 L C 1.181 178.044 176.870 -0.012 0.000 1.061 372 L CA 1.119 55.948 54.840 -0.018 0.000 0.834 372 L CB -0.154 41.892 42.059 -0.021 0.000 1.029 372 L HN 0.227 nan 8.230 nan 0.000 0.473 373 N N -0.727 117.965 118.700 -0.013 0.000 2.181 373 N HA 0.412 5.156 4.740 0.007 0.000 0.207 373 N C 0.300 175.806 175.510 -0.007 0.000 1.182 373 N CA 0.769 53.813 53.050 -0.009 0.000 0.893 373 N CB 1.198 39.680 38.487 -0.008 0.000 1.032 373 N HN 0.198 nan 8.380 nan 0.000 0.513 374 G N 0.767 109.563 108.800 -0.008 0.000 2.662 374 G HA2 -0.202 3.762 3.960 0.007 0.000 0.686 374 G HA3 -0.202 3.762 3.960 0.007 0.000 0.686 374 G C 0.248 175.146 174.900 -0.004 0.000 1.271 374 G CA -0.401 44.696 45.100 -0.005 0.000 0.816 374 G HN 0.111 nan 8.290 nan 0.000 0.608 375 K N -0.009 120.390 120.400 -0.002 0.000 2.097 375 K HA -0.085 4.239 4.320 0.007 0.000 0.206 375 K C 2.187 178.787 176.600 0.001 0.000 1.049 375 K CA 1.670 57.957 56.287 -0.001 0.000 0.933 375 K CB 0.082 32.582 32.500 0.000 0.000 0.717 375 K HN 0.617 nan 8.250 nan 0.000 0.442 376 E N 0.961 121.161 120.200 0.000 0.000 2.028 376 E HA -0.164 4.190 4.350 0.007 0.000 0.191 376 E C 1.978 178.579 176.600 0.002 0.000 0.988 376 E CA 1.097 57.497 56.400 0.001 0.000 0.799 376 E CB 0.168 29.868 29.700 0.000 0.000 0.755 376 E HN 0.029 nan 8.360 nan 0.000 0.447 377 V N 1.293 121.208 119.914 0.001 0.000 2.343 377 V HA -0.276 3.848 4.120 0.007 0.000 0.247 377 V C 2.426 178.523 176.094 0.004 0.000 1.051 377 V CA 1.778 64.079 62.300 0.002 0.000 1.036 377 V CB -0.789 31.034 31.823 -0.000 0.000 0.654 377 V HN 0.427 nan 8.190 nan 0.000 0.451 378 A N 0.093 122.915 122.820 0.003 0.000 1.877 378 A HA -0.135 4.189 4.320 0.007 0.000 0.216 378 A C 2.434 180.024 177.584 0.011 0.000 1.186 378 A CA 2.159 54.200 52.037 0.006 0.000 0.620 378 A CB -0.806 18.196 19.000 0.003 0.000 0.822 378 A HN 0.576 nan 8.150 nan 0.000 0.443 379 A N -0.743 122.081 122.820 0.007 0.000 1.933 379 A HA -0.193 4.131 4.320 0.007 0.000 0.218 379 A C 2.111 179.698 177.584 0.006 0.000 1.175 379 A CA 1.648 53.688 52.037 0.006 0.000 0.628 379 A CB -0.541 18.460 19.000 0.003 0.000 0.814 379 A HN 0.669 nan 8.150 nan 0.000 0.444 380 Q N -0.569 119.235 119.800 0.006 0.000 2.079 380 Q HA -0.096 4.248 4.340 0.007 0.000 0.200 380 Q C 2.068 178.074 176.000 0.010 0.000 0.974 380 Q CA 1.621 57.427 55.803 0.006 0.000 0.840 380 Q CB -0.319 28.423 28.738 0.006 0.000 0.898 380 Q HN 0.481 nan 8.270 nan 0.000 0.430 381 V N 1.226 121.149 119.914 0.015 0.000 2.548 381 V HA -0.232 3.892 4.120 0.007 0.000 0.249 381 V C 2.219 178.332 176.094 0.030 0.000 1.055 381 V CA 1.687 64.002 62.300 0.025 0.000 1.065 381 V CB -0.439 31.402 31.823 0.030 0.000 0.681 381 V HN 0.303 nan 8.190 nan 0.000 0.462 382 K N 0.497 120.912 120.400 0.024 0.000 2.057 382 K HA -0.144 4.180 4.320 0.007 0.000 0.206 382 K C 2.262 178.859 176.600 -0.006 0.000 1.050 382 K CA 1.378 57.674 56.287 0.016 0.000 0.935 382 K CB -0.355 32.152 32.500 0.013 0.000 0.715 382 K HN 0.383 nan 8.250 nan 0.000 0.439 383 A N 1.813 124.630 122.820 -0.005 0.000 1.896 383 A HA -0.156 4.168 4.320 0.007 0.000 0.220 383 A C -0.449 177.125 177.584 -0.017 0.000 1.206 383 A CA 1.768 53.798 52.037 -0.012 0.000 0.647 383 A CB -1.730 17.267 19.000 -0.006 0.000 0.828 383 A HN 0.418 nan 8.150 nan 0.000 0.455 384 P HA 0.057 nan 4.420 nan 0.000 0.237 384 P C 0.973 178.262 177.300 -0.019 0.000 1.178 384 P CA 0.412 63.507 63.100 -0.008 0.000 0.766 384 P CB -0.018 31.684 31.700 0.004 0.000 0.876 385 L N -1.580 119.622 121.223 -0.035 0.000 2.313 385 L HA -0.019 4.325 4.340 0.007 0.000 0.214 385 L C 0.513 177.303 176.870 -0.132 0.000 1.119 385 L CA 0.141 54.932 54.840 -0.081 0.000 0.809 385 L CB -0.525 41.460 42.059 -0.123 0.000 0.933 385 L HN -0.257 nan 8.230 nan 0.000 0.449 386 V N -0.090 119.763 119.914 -0.103 0.000 5.658 386 V HA -0.268 3.857 4.120 0.007 0.000 0.312 386 V C 0.400 176.407 176.094 -0.145 0.000 0.480 386 V CA 0.350 62.590 62.300 -0.098 0.000 0.684 386 V CB -2.486 29.292 31.823 -0.075 0.000 0.426 386 V HN 0.241 nan 8.190 nan 0.000 1.241 387 L N 0.466 121.584 121.223 -0.174 0.000 2.475 387 L HA 0.387 4.731 4.340 0.007 0.000 0.253 387 L C 1.293 178.096 176.870 -0.112 0.000 1.198 387 L CA -0.266 54.453 54.840 -0.202 0.000 0.814 387 L CB 0.561 42.490 42.059 -0.217 0.000 1.134 387 L HN 0.566 nan 8.230 nan 0.000 0.478 388 K N 0.000 120.345 120.400 -0.092 0.000 2.780 388 K HA 0.000 4.324 4.320 0.007 0.000 0.191 388 K CA 0.000 56.255 56.287 -0.053 0.000 0.838 388 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 388 K HN 0.000 nan 8.250 nan 0.000 0.543