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 3f9w_1_D DATA FIRST_RESID 192 DATA SEQUENCE RKSKAELQSE ERKRIDELIE SGKEEGMKID LIDGKGRGVI ATKQFSRGDF DATA SEQUENCE VVEYHGDLIE ITDAKKREAL YAQDPSTGCY MYYFQYLSKT YCVDATRETN DATA SEQUENCE RLGRLINHSK CGNCQTKLHD IDGVPHLILI ASRDIAAGEE LLFDYGDRSK DATA SEQUENCE ASIEAHPWLK H 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 192 R HA 0.000 nan 4.340 nan 0.000 0.208 192 R C 0.000 176.301 176.300 0.002 0.000 0.893 192 R CA 0.000 56.101 56.100 0.001 0.000 0.921 192 R CB 0.000 30.301 30.300 0.001 0.000 0.687 193 K N 2.080 122.481 120.400 0.002 0.000 2.349 193 K HA 0.312 4.632 4.320 -0.000 0.000 0.289 193 K C 0.696 177.298 176.600 0.004 0.000 1.064 193 K CA 0.371 56.660 56.287 0.003 0.000 0.947 193 K CB 1.291 33.793 32.500 0.003 0.000 1.007 193 K HN 0.777 nan 8.250 nan 0.000 0.478 194 S N 1.995 117.697 115.700 0.004 0.000 2.600 194 S HA 0.059 4.529 4.470 -0.000 0.000 0.265 194 S C 1.219 175.823 174.600 0.007 0.000 1.325 194 S CA -0.590 57.613 58.200 0.005 0.000 1.002 194 S CB 1.502 64.704 63.200 0.005 0.000 0.921 194 S HN 0.708 nan 8.310 nan 0.000 0.554 195 K N 0.881 121.286 120.400 0.008 0.000 2.063 195 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 195 K C 2.214 178.821 176.600 0.010 0.000 1.048 195 K CA 1.433 57.726 56.287 0.010 0.000 0.928 195 K CB -0.892 31.615 32.500 0.011 0.000 0.713 195 K HN 0.779 nan 8.250 nan 0.000 0.442 196 A N 1.256 124.081 122.820 0.009 0.000 1.877 196 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 196 A C 1.869 179.457 177.584 0.007 0.000 1.186 196 A CA 1.798 53.840 52.037 0.008 0.000 0.620 196 A CB -0.496 18.507 19.000 0.006 0.000 0.822 196 A HN 0.477 nan 8.150 nan 0.000 0.443 197 E N -0.296 119.908 120.200 0.006 0.000 2.077 197 E HA -0.130 4.219 4.350 -0.000 0.000 0.193 197 E C 1.985 178.588 176.600 0.005 0.000 0.989 197 E CA 1.053 57.456 56.400 0.004 0.000 0.800 197 E CB -0.265 29.437 29.700 0.002 0.000 0.746 197 E HN 0.611 nan 8.360 nan 0.000 0.452 198 L N 0.878 122.106 121.223 0.008 0.000 2.046 198 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 198 L C 2.671 179.549 176.870 0.014 0.000 1.077 198 L CA 1.005 55.851 54.840 0.010 0.000 0.747 198 L CB -0.316 41.750 42.059 0.012 0.000 0.896 198 L HN 0.178 nan 8.230 nan 0.000 0.432 199 Q N -0.877 118.933 119.800 0.016 0.000 2.046 199 Q HA -0.193 4.147 4.340 -0.000 0.000 0.200 199 Q C 2.454 178.467 176.000 0.021 0.000 0.975 199 Q CA 1.829 57.646 55.803 0.022 0.000 0.836 199 Q CB -0.381 28.370 28.738 0.022 0.000 0.896 199 Q HN 0.395 nan 8.270 nan 0.000 0.428 200 S N 0.671 116.379 115.700 0.013 0.000 2.368 200 S HA -0.173 4.297 4.470 -0.000 0.000 0.225 200 S C 1.721 176.323 174.600 0.003 0.000 1.030 200 S CA 1.354 59.559 58.200 0.008 0.000 0.999 200 S CB 0.038 63.240 63.200 0.003 0.000 0.844 200 S HN 0.350 nan 8.310 nan 0.000 0.459 201 E N 0.061 120.262 120.200 0.002 0.000 2.107 201 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 201 E C 2.074 178.670 176.600 -0.006 0.000 0.982 201 E CA 1.172 57.569 56.400 -0.005 0.000 0.809 201 E CB -0.129 29.568 29.700 -0.004 0.000 0.756 201 E HN 0.615 nan 8.360 nan 0.000 0.459 202 E N 1.670 121.873 120.200 0.005 0.000 2.031 202 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 202 E C 2.043 178.644 176.600 0.002 0.000 0.994 202 E CA 1.492 57.898 56.400 0.009 0.000 0.800 202 E CB -0.084 29.631 29.700 0.025 0.000 0.752 202 E HN 0.063 nan 8.360 nan 0.000 0.447 203 R N 0.408 120.923 120.500 0.026 0.000 2.096 203 R HA -0.168 4.172 4.340 -0.000 0.000 0.235 203 R C 2.388 178.681 176.300 -0.011 0.000 1.127 203 R CA 1.816 57.945 56.100 0.048 0.000 0.968 203 R CB -0.228 30.117 30.300 0.075 0.000 0.861 203 R HN 0.139 nan 8.270 nan 0.000 0.440 204 K N 0.337 120.722 120.400 -0.025 0.000 2.032 204 K HA -0.184 4.136 4.320 -0.000 0.000 0.209 204 K C 2.197 178.744 176.600 -0.089 0.000 1.048 204 K CA 1.661 57.918 56.287 -0.049 0.000 0.927 204 K CB -0.036 32.443 32.500 -0.035 0.000 0.712 204 K HN 0.181 nan 8.250 nan 0.000 0.441 205 R N 0.307 120.756 120.500 -0.085 0.000 2.080 205 R HA -0.142 4.198 4.340 -0.000 0.000 0.236 205 R C 2.417 178.575 176.300 -0.237 0.000 1.137 205 R CA 2.025 58.055 56.100 -0.116 0.000 0.943 205 R CB -0.463 29.799 30.300 -0.064 0.000 0.846 205 R HN 0.276 nan 8.270 nan 0.000 0.431 206 I N 0.788 121.199 120.570 -0.264 0.000 2.163 206 I HA -0.260 3.910 4.170 -0.000 0.000 0.240 206 I C 1.632 177.421 176.117 -0.547 0.000 1.081 206 I CA 1.336 62.331 61.300 -0.509 0.000 1.353 206 I CB -0.333 37.411 38.000 -0.427 0.000 1.054 206 I HN 0.087 nan 8.210 nan 0.000 0.407 207 D N 0.415 120.645 120.400 -0.283 0.000 2.178 207 D HA -0.200 4.440 4.640 -0.000 0.000 0.202 207 D C 2.023 178.183 176.300 -0.233 0.000 0.974 207 D CA 1.007 54.880 54.000 -0.212 0.000 0.841 207 D CB -0.206 40.553 40.800 -0.068 0.000 0.953 207 D HN 0.380 nan 8.370 nan 0.000 0.478 208 E N -0.043 120.027 120.200 -0.217 0.000 2.106 208 E HA -0.084 4.266 4.350 -0.000 0.000 0.192 208 E C 2.091 178.554 176.600 -0.228 0.000 0.984 208 E CA 0.383 56.675 56.400 -0.181 0.000 0.806 208 E CB 0.038 29.656 29.700 -0.136 0.000 0.750 208 E HN 0.218 nan 8.360 nan 0.000 0.458 209 L N 0.430 121.430 121.223 -0.372 0.000 2.072 209 L HA -0.142 4.198 4.340 -0.000 0.000 0.205 209 L C 2.387 179.026 176.870 -0.384 0.000 1.079 209 L CA 0.669 55.258 54.840 -0.419 0.000 0.752 209 L CB -0.258 41.378 42.059 -0.704 0.000 0.906 209 L HN 0.217 nan 8.230 nan 0.000 0.436 210 I N -0.214 120.055 120.570 -0.503 0.000 2.099 210 I HA -0.331 3.839 4.170 -0.000 0.000 0.239 210 I C 2.544 178.579 176.117 -0.137 0.000 1.066 210 I CA 1.586 62.738 61.300 -0.247 0.000 1.324 210 I CB -0.273 37.538 38.000 -0.315 0.000 1.037 210 I HN 0.293 nan 8.210 nan 0.000 0.401 211 E N 0.366 120.475 120.200 -0.151 0.000 2.106 211 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 211 E C 2.301 178.859 176.600 -0.070 0.000 0.984 211 E CA 1.636 57.986 56.400 -0.085 0.000 0.806 211 E CB 0.040 29.692 29.700 -0.080 0.000 0.750 211 E HN 0.542 nan 8.360 nan 0.000 0.458 212 S N -0.741 114.907 115.700 -0.087 0.000 2.387 212 S HA -0.030 4.440 4.470 -0.000 0.000 0.226 212 S C 1.800 176.361 174.600 -0.065 0.000 1.026 212 S CA 0.832 58.991 58.200 -0.068 0.000 0.972 212 S CB -0.222 62.938 63.200 -0.067 0.000 0.814 212 S HN 0.367 nan 8.310 nan 0.000 0.477 213 G N 1.797 110.556 108.800 -0.069 0.000 2.225 213 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.267 213 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.267 213 G C 0.810 175.682 174.900 -0.048 0.000 1.024 213 G CA 0.638 45.693 45.100 -0.075 0.000 0.784 213 G HN 0.457 nan 8.290 nan 0.000 0.507 214 K N 0.306 120.694 120.400 -0.020 0.000 2.217 214 K HA 0.026 4.346 4.320 -0.000 0.000 0.202 214 K C 1.287 177.900 176.600 0.020 0.000 1.051 214 K CA 0.934 57.218 56.287 -0.006 0.000 0.952 214 K CB -0.158 32.338 32.500 -0.006 0.000 0.736 214 K HN 0.791 nan 8.250 nan 0.000 0.453 215 E N 1.297 121.532 120.200 0.059 0.000 2.297 215 E HA -0.206 4.144 4.350 -0.000 0.000 0.228 215 E C -0.884 175.772 176.600 0.093 0.000 1.213 215 E CA 0.386 56.840 56.400 0.090 0.000 0.712 215 E CB -1.599 28.130 29.700 0.048 0.000 1.202 215 E HN 0.434 nan 8.360 nan 0.000 0.376 216 E N -0.443 119.815 120.200 0.096 0.000 2.373 216 E HA 0.314 4.663 4.350 -0.000 0.000 0.263 216 E C 1.231 177.904 176.600 0.122 0.000 1.073 216 E CA 0.486 56.931 56.400 0.076 0.000 0.894 216 E CB 0.935 30.656 29.700 0.035 0.000 1.008 216 E HN 0.422 nan 8.360 nan 0.000 0.420 217 G N 1.777 110.630 108.800 0.088 0.000 2.141 217 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.242 217 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.242 217 G C -0.068 174.968 174.900 0.228 0.000 0.982 217 G CA 0.073 45.237 45.100 0.106 0.000 0.662 217 G HN 0.352 nan 8.290 nan 0.000 0.527 218 M N -0.549 119.147 119.600 0.160 0.000 2.550 218 M HA 0.613 5.093 4.480 -0.000 0.000 0.292 218 M C -0.280 176.063 176.300 0.072 0.000 1.221 218 M CA -0.870 54.507 55.300 0.127 0.000 0.873 218 M CB 2.688 35.352 32.600 0.106 0.000 1.727 218 M HN 0.303 nan 8.290 nan 0.000 0.459 219 K N 1.047 121.480 120.400 0.056 0.000 2.512 219 K HA 0.737 5.057 4.320 -0.000 0.000 0.263 219 K C -1.553 175.065 176.600 0.029 0.000 0.966 219 K CA -0.860 55.449 56.287 0.036 0.000 0.851 219 K CB 1.880 34.399 32.500 0.031 0.000 1.395 219 K HN 0.642 nan 8.250 nan 0.000 0.440 220 I N 1.425 122.008 120.570 0.021 0.000 2.519 220 I HA 0.185 4.355 4.170 -0.000 0.000 0.287 220 I C -0.306 175.819 176.117 0.013 0.000 1.047 220 I CA -0.042 61.268 61.300 0.017 0.000 1.381 220 I CB 0.958 38.966 38.000 0.013 0.000 1.417 220 I HN 0.675 nan 8.210 nan 0.000 0.540 221 D N 4.996 125.402 120.400 0.011 0.000 2.552 221 D HA 0.495 5.135 4.640 -0.000 0.000 0.239 221 D C -1.099 175.201 176.300 -0.001 0.000 1.139 221 D CA -0.500 53.503 54.000 0.005 0.000 0.914 221 D CB 1.869 42.672 40.800 0.005 0.000 1.461 221 D HN 0.234 nan 8.370 nan 0.000 0.462 222 L N 1.959 123.179 121.223 -0.005 0.000 2.276 222 L HA 0.433 4.773 4.340 -0.000 0.000 0.286 222 L C -0.312 176.546 176.870 -0.019 0.000 1.061 222 L CA -0.731 54.102 54.840 -0.012 0.000 0.807 222 L CB 0.969 43.022 42.059 -0.010 0.000 1.177 222 L HN 0.260 nan 8.230 nan 0.000 0.429 223 I N 2.228 122.779 120.570 -0.032 0.000 2.362 223 I HA 0.167 4.336 4.170 -0.000 0.000 0.289 223 I C 0.015 176.100 176.117 -0.053 0.000 0.994 223 I CA -0.577 60.697 61.300 -0.043 0.000 1.158 223 I CB 1.430 39.395 38.000 -0.057 0.000 1.315 223 I HN 0.518 nan 8.210 nan 0.000 0.451 224 D N 5.111 125.483 120.400 -0.046 0.000 2.502 224 D HA 0.185 4.825 4.640 -0.000 0.000 0.249 224 D C 1.360 177.622 176.300 -0.064 0.000 1.188 224 D CA 1.728 55.701 54.000 -0.045 0.000 0.890 224 D CB 0.521 41.299 40.800 -0.036 0.000 1.140 224 D HN 0.913 nan 8.370 nan 0.000 0.505 225 G N 3.892 112.655 108.800 -0.062 0.000 2.162 225 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.260 225 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.260 225 G C 1.014 175.831 174.900 -0.139 0.000 0.976 225 G CA 0.732 45.786 45.100 -0.077 0.000 0.655 225 G HN 0.594 nan 8.290 nan 0.000 0.533 226 K N -0.565 119.745 120.400 -0.150 0.000 2.425 226 K HA 0.463 4.783 4.320 -0.000 0.000 0.201 226 K C 1.643 178.143 176.600 -0.166 0.000 1.128 226 K CA 0.540 56.690 56.287 -0.228 0.000 1.000 226 K CB 1.180 33.542 32.500 -0.230 0.000 0.961 226 K HN 1.315 nan 8.250 nan 0.000 0.555 227 G N 2.247 110.991 108.800 -0.093 0.000 2.545 227 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.240 227 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.240 227 G C -0.842 174.039 174.900 -0.033 0.000 1.172 227 G CA -0.549 44.522 45.100 -0.049 0.000 0.949 227 G HN 0.180 nan 8.290 nan 0.000 0.574 228 R N 0.589 121.083 120.500 -0.009 0.000 2.500 228 R HA 0.584 4.924 4.340 -0.000 0.000 0.275 228 R C 0.627 176.926 176.300 -0.002 0.000 1.051 228 R CA 0.328 56.429 56.100 0.003 0.000 1.088 228 R CB 1.175 31.490 30.300 0.026 0.000 1.063 228 R HN 1.109 nan 8.270 nan 0.000 0.511 229 G N -0.102 108.700 108.800 0.003 0.000 2.788 229 G HA2 0.521 4.480 3.960 -0.000 0.000 0.293 229 G HA3 0.521 4.480 3.960 -0.000 0.000 0.293 229 G C -1.590 173.323 174.900 0.023 0.000 1.392 229 G CA -0.516 44.590 45.100 0.010 0.000 0.810 229 G HN 0.338 nan 8.290 nan 0.000 0.508 230 V N 1.144 121.076 119.914 0.030 0.000 2.487 230 V HA 0.461 4.581 4.120 -0.000 0.000 0.298 230 V C -0.624 175.485 176.094 0.025 0.000 1.028 230 V CA -0.775 61.544 62.300 0.031 0.000 0.860 230 V CB 1.460 33.306 31.823 0.039 0.000 0.991 230 V HN 0.524 nan 8.190 nan 0.000 0.427 231 I N 3.630 124.219 120.570 0.031 0.000 2.359 231 I HA 0.540 4.710 4.170 -0.000 0.000 0.294 231 I C 0.750 176.907 176.117 0.066 0.000 0.987 231 I CA -0.512 60.810 61.300 0.038 0.000 1.225 231 I CB 1.611 39.631 38.000 0.033 0.000 1.366 231 I HN 0.719 nan 8.210 nan 0.000 0.466 232 A N 4.269 127.142 122.820 0.088 0.000 2.488 232 A HA 0.359 4.679 4.320 -0.000 0.000 0.249 232 A C 1.076 178.746 177.584 0.144 0.000 1.083 232 A CA 0.110 52.258 52.037 0.185 0.000 0.768 232 A CB -0.112 19.038 19.000 0.249 0.000 1.017 232 A HN 0.876 nan 8.150 nan 0.000 0.496 233 T N -0.944 113.696 114.554 0.144 0.000 3.054 233 T HA 0.271 4.621 4.350 -0.000 0.000 0.255 233 T C 0.355 175.077 174.700 0.037 0.000 1.035 233 T CA 0.330 62.474 62.100 0.073 0.000 0.941 233 T CB -0.464 68.435 68.868 0.052 0.000 1.026 233 T HN 0.856 nan 8.240 nan 0.000 0.533 234 K N 0.194 120.613 120.400 0.032 0.000 2.466 234 K HA 0.509 4.829 4.320 -0.000 0.000 0.260 234 K C -1.144 175.415 176.600 -0.067 0.000 1.011 234 K CA -1.088 55.152 56.287 -0.078 0.000 0.871 234 K CB 1.434 33.803 32.500 -0.218 0.000 1.404 234 K HN -0.024 nan 8.250 nan 0.000 0.450 235 Q N 0.601 120.341 119.800 -0.100 0.000 2.352 235 Q HA 0.225 4.565 4.340 -0.000 0.000 0.260 235 Q C -1.200 174.687 176.000 -0.188 0.000 0.976 235 Q CA 0.155 55.936 55.803 -0.038 0.000 0.881 235 Q CB 0.462 29.182 28.738 -0.030 0.000 1.235 235 Q HN 0.352 nan 8.270 nan 0.000 0.419 236 F N -0.017 119.938 119.950 0.009 0.000 2.532 236 F HA 0.323 4.850 4.527 -0.000 0.000 0.321 236 F C 0.233 176.038 175.800 0.010 0.000 1.089 236 F CA -0.718 57.289 58.000 0.011 0.000 0.926 236 F CB 2.050 41.054 39.000 0.006 0.000 1.168 236 F HN 0.363 nan 8.300 nan 0.000 0.459 237 S N 1.563 117.366 115.700 0.172 0.000 2.616 237 S HA 0.376 4.846 4.470 -0.000 0.000 0.277 237 S C -0.125 174.540 174.600 0.108 0.000 1.234 237 S CA -0.839 57.425 58.200 0.107 0.000 1.028 237 S CB 1.129 64.367 63.200 0.062 0.000 0.988 237 S HN 0.583 nan 8.310 nan 0.000 0.522 238 R N 0.561 121.105 120.500 0.072 0.000 2.494 238 R HA 0.204 4.544 4.340 -0.000 0.000 0.291 238 R C 1.266 177.599 176.300 0.055 0.000 0.953 238 R CA 1.412 57.545 56.100 0.055 0.000 1.098 238 R CB -0.577 29.747 30.300 0.039 0.000 0.911 238 R HN 1.010 nan 8.270 nan 0.000 0.407 239 G N 3.068 111.897 108.800 0.049 0.000 2.241 239 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.244 239 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.244 239 G C -0.321 174.622 174.900 0.071 0.000 0.998 239 G CA 0.190 45.320 45.100 0.049 0.000 0.621 239 G HN 0.681 nan 8.290 nan 0.000 0.519 240 D N 0.255 120.719 120.400 0.106 0.000 2.455 240 D HA 0.382 5.022 4.640 -0.000 0.000 0.241 240 D C 0.589 176.990 176.300 0.169 0.000 1.138 240 D CA -0.325 53.778 54.000 0.172 0.000 0.877 240 D CB 0.308 41.273 40.800 0.275 0.000 1.187 240 D HN 0.202 nan 8.370 nan 0.000 0.451 241 F N 2.503 122.478 119.950 0.041 0.000 2.608 241 F HA -0.039 4.488 4.527 -0.000 0.000 0.380 241 F C 0.889 176.727 175.800 0.063 0.000 1.083 241 F CA 0.136 58.136 58.000 0.001 0.000 1.266 241 F CB 0.508 39.488 39.000 -0.034 0.000 1.076 241 F HN 0.103 nan 8.300 nan 0.000 0.574 242 V N 5.705 125.256 119.914 -0.606 0.000 2.599 242 V HA 0.235 4.355 4.120 -0.000 0.000 0.237 242 V C 0.011 175.743 176.094 -0.603 0.000 1.081 242 V CA 0.693 62.655 62.300 -0.563 0.000 1.107 242 V CB 0.626 32.031 31.823 -0.696 0.000 0.808 242 V HN 0.625 nan 8.190 nan 0.000 0.486 243 V N -0.448 118.870 119.914 -0.993 0.000 3.177 243 V HA 0.347 4.467 4.120 -0.000 0.000 0.287 243 V C -1.446 174.325 176.094 -0.538 0.000 1.465 243 V CA -0.782 61.170 62.300 -0.579 0.000 1.020 243 V CB 2.214 33.909 31.823 -0.213 0.000 1.152 243 V HN 0.523 nan 8.190 nan 0.000 0.448 244 E N 2.816 122.981 120.200 -0.057 0.000 2.366 244 E HA 0.221 4.571 4.350 -0.000 0.000 0.266 244 E C -1.406 175.220 176.600 0.044 0.000 1.051 244 E CA -0.440 56.004 56.400 0.073 0.000 0.884 244 E CB 0.889 30.752 29.700 0.273 0.000 1.006 244 E HN 0.655 nan 8.360 nan 0.000 0.417 245 Y N 5.261 125.524 120.300 -0.061 0.000 2.613 245 Y HA 0.060 4.610 4.550 0.000 0.000 0.354 245 Y C -0.622 175.309 175.900 0.052 0.000 1.063 245 Y CA -0.103 57.989 58.100 -0.013 0.000 1.384 245 Y CB -0.073 38.334 38.460 -0.088 0.000 1.199 245 Y HN 0.461 nan 8.280 nan 0.000 0.517 246 H N 4.475 123.418 119.070 -0.212 0.000 2.467 246 H HA 0.643 5.199 4.556 -0.000 0.000 0.326 246 H C -0.149 175.102 175.328 -0.129 0.000 1.094 246 H CA 0.350 56.346 56.048 -0.088 0.000 1.253 246 H CB 1.381 31.116 29.762 -0.046 0.000 1.439 246 H HN 0.890 nan 8.280 nan 0.000 0.479 247 G N 3.467 112.072 108.800 -0.324 0.000 2.450 247 G HA2 0.002 3.962 3.960 -0.000 0.000 0.273 247 G HA3 0.002 3.962 3.960 -0.000 0.000 0.273 247 G C -1.439 173.354 174.900 -0.179 0.000 1.221 247 G CA -0.689 44.321 45.100 -0.150 0.000 0.900 247 G HN 0.495 nan 8.290 nan 0.000 0.483 248 D N 1.109 121.478 120.400 -0.050 0.000 2.316 248 D HA 0.382 5.022 4.640 -0.000 0.000 0.245 248 D C -0.151 176.141 176.300 -0.013 0.000 1.171 248 D CA -0.099 53.882 54.000 -0.032 0.000 0.856 248 D CB 1.886 42.697 40.800 0.019 0.000 1.090 248 D HN 0.263 nan 8.370 nan 0.000 0.476 249 L N 4.946 126.143 121.223 -0.043 0.000 2.369 249 L HA 0.313 4.653 4.340 -0.000 0.000 0.279 249 L C -0.269 176.615 176.870 0.023 0.000 1.108 249 L CA 0.015 54.848 54.840 -0.011 0.000 0.852 249 L CB -0.138 41.871 42.059 -0.083 0.000 1.169 249 L HN 0.321 nan 8.230 nan 0.000 0.452 250 I N 1.303 121.911 120.570 0.064 0.000 2.934 250 I HA 0.744 4.914 4.170 -0.000 0.000 0.306 250 I C -0.679 175.519 176.117 0.135 0.000 1.110 250 I CA -0.972 60.373 61.300 0.076 0.000 1.019 250 I CB 2.101 40.125 38.000 0.040 0.000 1.227 250 I HN 0.593 nan 8.210 nan 0.000 0.434 251 E N 3.299 123.566 120.200 0.112 0.000 2.330 251 E HA 0.342 4.692 4.350 -0.000 0.000 0.256 251 E C 0.641 177.217 176.600 -0.040 0.000 1.146 251 E CA -0.564 55.847 56.400 0.018 0.000 0.945 251 E CB 1.347 31.057 29.700 0.018 0.000 1.182 251 E HN 0.774 nan 8.360 nan 0.000 0.480 252 I N 0.027 120.532 120.570 -0.109 0.000 2.315 252 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 252 I C 1.858 177.972 176.117 -0.005 0.000 1.117 252 I CA 2.149 63.424 61.300 -0.041 0.000 1.404 252 I CB -0.220 37.728 38.000 -0.086 0.000 1.071 252 I HN 0.839 nan 8.210 nan 0.000 0.419 253 T N -2.527 112.014 114.554 -0.021 0.000 2.777 253 T HA -0.237 4.113 4.350 -0.000 0.000 0.266 253 T C 1.678 176.375 174.700 -0.004 0.000 1.040 253 T CA 1.679 63.771 62.100 -0.013 0.000 1.141 253 T CB -0.510 68.348 68.868 -0.016 0.000 0.868 253 T HN 0.338 nan 8.240 nan 0.000 0.444 254 D N 1.697 122.097 120.400 -0.001 0.000 2.144 254 D HA 0.099 4.739 4.640 -0.000 0.000 0.200 254 D C 2.384 178.684 176.300 -0.000 0.000 0.978 254 D CA 1.271 55.269 54.000 -0.004 0.000 0.833 254 D CB -0.613 40.189 40.800 0.004 0.000 0.961 254 D HN 0.520 nan 8.370 nan 0.000 0.470 255 A N 0.615 123.455 122.820 0.032 0.000 1.908 255 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 255 A C 2.123 179.764 177.584 0.096 0.000 1.181 255 A CA 1.645 53.731 52.037 0.082 0.000 0.627 255 A CB -0.466 18.635 19.000 0.168 0.000 0.818 255 A HN 0.206 nan 8.150 nan 0.000 0.445 256 K N -0.517 119.925 120.400 0.071 0.000 2.057 256 K HA -0.116 4.203 4.320 -0.000 0.000 0.207 256 K C 2.082 178.677 176.600 -0.009 0.000 1.049 256 K CA 1.247 57.556 56.287 0.037 0.000 0.931 256 K CB -0.124 32.383 32.500 0.012 0.000 0.714 256 K HN 0.203 nan 8.250 nan 0.000 0.440 257 K N 1.060 121.441 120.400 -0.031 0.000 2.032 257 K HA -0.120 4.200 4.320 -0.000 0.000 0.209 257 K C 2.130 178.648 176.600 -0.138 0.000 1.048 257 K CA 1.377 57.626 56.287 -0.065 0.000 0.927 257 K CB -0.215 32.251 32.500 -0.056 0.000 0.712 257 K HN 0.172 nan 8.250 nan 0.000 0.441 258 R N 0.840 121.222 120.500 -0.197 0.000 2.081 258 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 258 R C 2.275 178.225 176.300 -0.583 0.000 1.131 258 R CA 1.160 56.961 56.100 -0.498 0.000 0.960 258 R CB -0.186 29.838 30.300 -0.460 0.000 0.856 258 R HN 0.349 nan 8.270 nan 0.000 0.436 259 E N 0.603 120.704 120.200 -0.166 0.000 2.070 259 E HA -0.232 4.118 4.350 -0.000 0.000 0.197 259 E C 2.047 178.653 176.600 0.009 0.000 1.004 259 E CA 1.464 57.886 56.400 0.036 0.000 0.805 259 E CB -0.154 29.615 29.700 0.116 0.000 0.744 259 E HN 0.373 nan 8.360 nan 0.000 0.451 260 A N 1.054 123.852 122.820 -0.036 0.000 1.930 260 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 260 A C 2.224 179.796 177.584 -0.019 0.000 1.175 260 A CA 0.947 52.975 52.037 -0.015 0.000 0.627 260 A CB -0.497 18.489 19.000 -0.022 0.000 0.815 260 A HN 0.111 nan 8.150 nan 0.000 0.443 261 L N -1.974 119.194 121.223 -0.093 0.000 2.044 261 L HA -0.156 4.184 4.340 -0.000 0.000 0.205 261 L C 2.551 179.457 176.870 0.060 0.000 1.075 261 L CA 1.139 55.940 54.840 -0.065 0.000 0.747 261 L CB -0.735 41.231 42.059 -0.154 0.000 0.903 261 L HN 0.393 nan 8.230 nan 0.000 0.435 262 Y N 0.317 120.653 120.300 0.060 0.000 2.207 262 Y HA -0.192 4.358 4.550 -0.000 0.000 0.287 262 Y C 2.667 178.608 175.900 0.069 0.000 1.156 262 Y CA 0.539 58.682 58.100 0.072 0.000 1.182 262 Y CB -1.279 37.236 38.460 0.091 0.000 0.979 262 Y HN 0.130 nan 8.280 nan 0.000 0.521 263 A N -0.089 122.859 122.820 0.213 0.000 2.076 263 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 263 A C 2.035 179.683 177.584 0.108 0.000 1.160 263 A CA 1.545 53.666 52.037 0.141 0.000 0.653 263 A CB -0.649 18.411 19.000 0.100 0.000 0.801 263 A HN 0.590 nan 8.150 nan 0.000 0.455 264 Q N -1.072 118.790 119.800 0.103 0.000 2.435 264 Q HA -0.015 4.325 4.340 -0.000 0.000 0.207 264 Q C -0.336 175.713 176.000 0.083 0.000 0.956 264 Q CA 0.612 56.462 55.803 0.078 0.000 0.917 264 Q CB 0.232 29.007 28.738 0.062 0.000 0.997 264 Q HN 0.545 nan 8.270 nan 0.000 0.497 265 D N -0.129 120.335 120.400 0.108 0.000 2.473 265 D HA 0.128 4.768 4.640 -0.000 0.000 0.253 265 D C -2.106 174.252 176.300 0.098 0.000 1.233 265 D CA -2.288 51.770 54.000 0.096 0.000 0.908 265 D CB 1.603 42.466 40.800 0.105 0.000 1.170 265 D HN -0.185 nan 8.370 nan 0.000 0.558 266 P HA -0.061 nan 4.420 nan 0.000 0.230 266 P C 1.019 178.369 177.300 0.082 0.000 1.158 266 P CA 0.498 63.649 63.100 0.085 0.000 0.769 266 P CB 0.132 31.875 31.700 0.071 0.000 0.807 267 S N -2.090 113.653 115.700 0.072 0.000 2.561 267 S HA -0.033 4.437 4.470 -0.000 0.000 0.225 267 S C 1.644 176.287 174.600 0.071 0.000 0.977 267 S CA 0.820 59.059 58.200 0.066 0.000 0.926 267 S CB -1.479 61.752 63.200 0.051 0.000 0.769 267 S HN 0.054 nan 8.310 nan 0.000 0.533 268 T N 1.760 116.356 114.554 0.069 0.000 2.746 268 T HA 0.329 4.679 4.350 -0.000 0.000 0.267 268 T C 1.236 176.000 174.700 0.107 0.000 1.039 268 T CA 1.138 63.257 62.100 0.031 0.000 1.142 268 T CB -1.261 67.603 68.868 -0.007 0.000 0.866 268 T HN 1.123 nan 8.240 nan 0.000 0.444 269 G N -0.318 108.555 108.800 0.121 0.000 2.829 269 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.628 269 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.628 269 G C -0.359 174.551 174.900 0.017 0.000 1.412 269 G CA -0.609 44.562 45.100 0.119 0.000 0.864 269 G HN 0.598 nan 8.290 nan 0.000 0.544 270 C N 0.656 119.773 119.300 -0.305 0.000 2.294 270 C HA 0.654 5.114 4.460 -0.000 0.000 0.319 270 C C 0.314 174.979 174.990 -0.542 0.000 1.164 270 C CA -0.367 58.489 59.018 -0.270 0.000 1.497 270 C CB -0.742 26.885 27.740 -0.188 0.000 2.061 270 C HN 0.605 nan 8.230 nan 0.000 0.438 271 Y N 0.406 120.705 120.300 -0.001 0.000 2.626 271 Y HA 0.348 4.898 4.550 -0.000 0.000 0.248 271 Y C 0.831 176.820 175.900 0.149 0.000 1.147 271 Y CA -0.338 57.812 58.100 0.082 0.000 1.219 271 Y CB -0.008 38.483 38.460 0.052 0.000 1.279 271 Y HN 0.508 nan 8.280 nan 0.000 0.541 272 M N 0.862 120.564 119.600 0.169 0.000 2.146 272 M HA 0.204 4.684 4.480 -0.000 0.000 0.357 272 M C -1.433 174.874 176.300 0.012 0.000 1.261 272 M CA -0.296 55.063 55.300 0.099 0.000 1.106 272 M CB 0.746 33.401 32.600 0.092 0.000 1.612 272 M HN 0.049 nan 8.290 nan 0.000 0.470 273 Y N 4.018 124.223 120.300 -0.160 0.000 2.388 273 Y HA 0.413 4.963 4.550 -0.000 0.000 0.328 273 Y C -1.420 174.446 175.900 -0.056 0.000 0.963 273 Y CA -1.511 56.485 58.100 -0.173 0.000 1.240 273 Y CB 0.470 38.623 38.460 -0.511 0.000 1.118 273 Y HN 0.467 nan 8.280 nan 0.000 0.484 274 Y N 6.327 126.880 120.300 0.421 0.000 2.301 274 Y HA 0.497 5.047 4.550 -0.000 0.000 0.325 274 Y C -0.230 175.921 175.900 0.418 0.000 1.203 274 Y CA -0.238 58.038 58.100 0.294 0.000 1.255 274 Y CB 0.864 39.407 38.460 0.139 0.000 1.232 274 Y HN 0.473 nan 8.280 nan 0.000 0.501 275 F N -0.955 119.157 119.950 0.269 0.000 2.713 275 F HA 0.583 5.110 4.527 -0.000 0.000 0.311 275 F C -1.703 174.225 175.800 0.213 0.000 1.141 275 F CA -1.443 56.674 58.000 0.194 0.000 0.939 275 F CB 1.291 40.343 39.000 0.086 0.000 1.325 275 F HN 0.164 nan 8.300 nan 0.000 0.453 276 Q N 1.749 121.735 119.800 0.310 0.000 2.256 276 Q HA 0.402 4.742 4.340 -0.000 0.000 0.257 276 Q C -1.902 174.357 176.000 0.430 0.000 0.936 276 Q CA -0.573 55.355 55.803 0.208 0.000 0.903 276 Q CB 2.519 31.339 28.738 0.137 0.000 1.263 276 Q HN 0.861 nan 8.270 nan 0.000 0.440 277 Y N 1.787 122.236 120.300 0.249 0.000 2.362 277 Y HA 0.230 4.780 4.550 0.000 0.000 0.326 277 Y C -0.250 175.802 175.900 0.253 0.000 1.083 277 Y CA -0.795 57.493 58.100 0.313 0.000 1.073 277 Y CB 0.842 39.555 38.460 0.422 0.000 1.211 277 Y HN 0.665 nan 8.280 nan 0.000 0.433 278 L N 5.718 126.743 121.223 -0.330 0.000 3.762 278 L HA -0.372 3.968 4.340 -0.000 0.000 0.460 278 L C 0.599 177.416 176.870 -0.088 0.000 1.255 278 L CA 1.181 55.842 54.840 -0.298 0.000 0.783 278 L CB -2.004 39.752 42.059 -0.506 0.000 1.600 278 L HN 0.886 nan 8.230 nan 0.000 0.862 279 S N -2.384 113.296 115.700 -0.033 0.000 3.476 279 S HA -0.198 4.271 4.470 -0.000 0.000 0.309 279 S C 0.349 174.924 174.600 -0.041 0.000 1.222 279 S CA 1.883 60.069 58.200 -0.024 0.000 0.922 279 S CB -0.741 62.441 63.200 -0.031 0.000 1.023 279 S HN 0.706 nan 8.310 nan 0.000 0.591 280 K N 0.192 120.565 120.400 -0.044 0.000 2.443 280 K HA 0.526 4.846 4.320 -0.000 0.000 0.251 280 K C -0.512 175.889 176.600 -0.332 0.000 0.972 280 K CA -0.724 55.443 56.287 -0.201 0.000 0.833 280 K CB 1.609 33.941 32.500 -0.280 0.000 1.317 280 K HN 0.013 nan 8.250 nan 0.000 0.441 281 T N 1.891 116.176 114.554 -0.447 0.000 2.771 281 T HA 0.376 4.726 4.350 -0.000 0.000 0.291 281 T C -0.930 173.319 174.700 -0.752 0.000 0.954 281 T CA -0.156 61.700 62.100 -0.406 0.000 1.045 281 T CB 0.046 68.806 68.868 -0.180 0.000 0.917 281 T HN 0.249 nan 8.240 nan 0.000 0.484 282 Y N 0.439 120.451 120.300 -0.480 0.000 2.659 282 Y HA 0.685 5.235 4.550 -0.000 0.000 0.333 282 Y C 0.224 175.781 175.900 -0.571 0.000 1.064 282 Y CA -1.215 56.519 58.100 -0.610 0.000 1.141 282 Y CB 1.593 39.510 38.460 -0.905 0.000 1.316 282 Y HN 0.689 nan 8.280 nan 0.000 0.509 283 C N 1.218 120.431 119.300 -0.144 0.000 2.642 283 C HA 0.703 5.163 4.460 -0.000 0.000 0.344 283 C C -1.349 173.682 174.990 0.068 0.000 1.110 283 C CA -0.646 58.274 59.018 -0.163 0.000 1.298 283 C CB -0.001 27.440 27.740 -0.499 0.000 1.827 283 C HN 0.582 nan 8.230 nan 0.000 0.467 284 V N 5.591 125.624 119.914 0.198 0.000 2.353 284 V HA 0.253 4.373 4.120 -0.000 0.000 0.264 284 V C 0.121 176.344 176.094 0.215 0.000 1.049 284 V CA 0.248 62.673 62.300 0.208 0.000 0.896 284 V CB 0.978 32.980 31.823 0.297 0.000 1.025 284 V HN 0.857 nan 8.190 nan 0.000 0.475 285 D N 5.031 125.511 120.400 0.134 0.000 2.441 285 D HA 0.390 5.030 4.640 -0.000 0.000 0.221 285 D C 0.597 176.990 176.300 0.154 0.000 1.156 285 D CA -0.347 53.748 54.000 0.159 0.000 0.896 285 D CB 1.440 42.330 40.800 0.150 0.000 1.028 285 D HN 0.579 nan 8.370 nan 0.000 0.509 286 A N 3.262 126.212 122.820 0.217 0.000 2.640 286 A HA 0.168 4.488 4.320 -0.000 0.000 0.282 286 A C 1.633 179.185 177.584 -0.053 0.000 1.357 286 A CA -0.312 51.768 52.037 0.071 0.000 0.946 286 A CB -0.187 18.802 19.000 -0.019 0.000 1.065 286 A HN 0.518 nan 8.150 nan 0.000 0.541 287 T N -0.187 114.343 114.554 -0.040 0.000 2.777 287 T HA -0.073 4.277 4.350 -0.000 0.000 0.266 287 T C 1.250 175.749 174.700 -0.335 0.000 1.040 287 T CA 0.810 62.761 62.100 -0.248 0.000 1.141 287 T CB -0.203 68.438 68.868 -0.379 0.000 0.868 287 T HN 0.639 nan 8.240 nan 0.000 0.444 288 R N 2.437 122.838 120.500 -0.166 0.000 2.522 288 R HA -0.014 4.326 4.340 -0.000 0.000 0.284 288 R C -0.311 175.879 176.300 -0.183 0.000 1.032 288 R CA -0.005 56.017 56.100 -0.131 0.000 1.049 288 R CB 0.339 30.612 30.300 -0.044 0.000 0.956 288 R HN 0.184 nan 8.270 nan 0.000 0.422 289 E N 2.850 122.948 120.200 -0.170 0.000 2.366 289 E HA 0.007 4.357 4.350 -0.000 0.000 0.266 289 E C -0.031 176.511 176.600 -0.096 0.000 1.015 289 E CA 0.504 56.810 56.400 -0.157 0.000 0.906 289 E CB 1.246 30.875 29.700 -0.120 0.000 0.979 289 E HN 0.756 nan 8.360 nan 0.000 0.443 290 T N -0.256 114.243 114.554 -0.091 0.000 2.669 290 T HA 0.320 4.670 4.350 -0.000 0.000 0.283 290 T C 0.552 175.222 174.700 -0.051 0.000 1.019 290 T CA -0.865 61.202 62.100 -0.054 0.000 1.039 290 T CB 0.722 69.570 68.868 -0.032 0.000 1.374 290 T HN 0.173 nan 8.240 nan 0.000 0.523 291 N N 0.192 118.868 118.700 -0.040 0.000 2.322 291 N HA 0.126 4.866 4.740 -0.000 0.000 0.194 291 N C -0.001 175.484 175.510 -0.041 0.000 1.126 291 N CA -0.121 52.907 53.050 -0.037 0.000 0.845 291 N CB -0.071 38.398 38.487 -0.031 0.000 0.976 291 N HN 0.295 nan 8.380 nan 0.000 0.475 292 R N 0.715 121.185 120.500 -0.050 0.000 2.490 292 R HA 0.211 4.551 4.340 -0.000 0.000 0.280 292 R C 1.437 177.710 176.300 -0.046 0.000 1.077 292 R CA -0.197 55.868 56.100 -0.057 0.000 1.065 292 R CB 0.788 31.055 30.300 -0.055 0.000 1.003 292 R HN 0.119 nan 8.270 nan 0.000 0.470 293 L N 1.062 122.264 121.223 -0.034 0.000 2.463 293 L HA 0.117 4.456 4.340 -0.000 0.000 0.219 293 L C 2.171 179.041 176.870 -0.001 0.000 1.088 293 L CA 0.813 55.647 54.840 -0.009 0.000 0.849 293 L CB -0.213 41.849 42.059 0.005 0.000 1.012 293 L HN 0.819 nan 8.230 nan 0.000 0.468 294 G N 1.672 110.444 108.800 -0.047 0.000 2.440 294 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.218 294 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.218 294 G C 1.634 176.535 174.900 0.001 0.000 1.154 294 G CA 0.901 45.983 45.100 -0.031 0.000 0.767 294 G HN 0.478 nan 8.290 nan 0.000 0.552 295 R N 0.210 120.573 120.500 -0.228 0.000 2.241 295 R HA 0.124 4.464 4.340 -0.000 0.000 0.224 295 R C 1.801 178.255 176.300 0.257 0.000 1.101 295 R CA 0.992 57.058 56.100 -0.056 0.000 0.995 295 R CB -0.455 29.772 30.300 -0.122 0.000 0.870 295 R HN 0.406 nan 8.270 nan 0.000 0.463 296 L N 0.975 122.303 121.223 0.174 0.000 2.607 296 L HA 0.309 4.649 4.340 -0.000 0.000 0.228 296 L C 0.649 177.629 176.870 0.183 0.000 1.123 296 L CA -0.301 54.645 54.840 0.176 0.000 0.890 296 L CB 0.151 42.268 42.059 0.097 0.000 1.103 296 L HN 0.090 nan 8.230 nan 0.000 0.468 297 I N 0.950 121.682 120.570 0.270 0.000 2.496 297 I HA 0.033 4.203 4.170 -0.000 0.000 0.285 297 I C 0.252 176.532 176.117 0.272 0.000 1.080 297 I CA -0.104 61.368 61.300 0.286 0.000 1.404 297 I CB 0.498 38.751 38.000 0.421 0.000 1.403 297 I HN 0.174 nan 8.210 nan 0.000 0.539 298 N N 3.791 122.537 118.700 0.077 0.000 2.379 298 N HA 0.149 4.889 4.740 -0.000 0.000 0.260 298 N C -0.497 174.799 175.510 -0.357 0.000 1.254 298 N CA -0.421 52.562 53.050 -0.111 0.000 0.958 298 N CB 0.516 38.894 38.487 -0.182 0.000 1.208 298 N HN 0.524 nan 8.380 nan 0.000 0.532 299 H N -0.990 117.576 119.070 -0.840 0.000 2.487 299 H HA 0.452 5.008 4.556 -0.000 0.000 0.333 299 H C -0.822 174.279 175.328 -0.378 0.000 1.114 299 H CA -0.021 55.431 56.048 -0.994 0.000 1.310 299 H CB 0.679 29.669 29.762 -1.287 0.000 1.462 299 H HN 0.314 nan 8.280 nan 0.000 0.516 300 S N 3.058 118.165 115.700 -0.987 0.000 2.543 300 S HA 0.199 4.669 4.470 -0.000 0.000 0.273 300 S C 0.238 174.393 174.600 -0.741 0.000 1.152 300 S CA -0.896 56.878 58.200 -0.710 0.000 0.910 300 S CB 1.180 64.212 63.200 -0.280 0.000 1.105 300 S HN 0.863 nan 8.310 nan 0.000 0.465 301 K N 1.549 121.628 120.400 -0.535 0.000 2.283 301 K HA 0.061 4.381 4.320 -0.000 0.000 0.202 301 K C 0.241 176.732 176.600 -0.182 0.000 1.048 301 K CA 1.054 57.185 56.287 -0.261 0.000 0.948 301 K CB -0.086 32.339 32.500 -0.125 0.000 0.742 301 K HN 0.577 nan 8.250 nan 0.000 0.458 302 C N 1.186 120.357 119.300 -0.215 0.000 2.667 302 C HA 0.344 4.804 4.460 -0.000 0.000 0.261 302 C C 0.976 175.903 174.990 -0.106 0.000 1.590 302 C CA -1.434 57.503 59.018 -0.134 0.000 1.668 302 C CB -0.575 27.083 27.740 -0.137 0.000 2.962 302 C HN 0.406 nan 8.230 nan 0.000 0.525 303 G N 1.786 110.527 108.800 -0.098 0.000 2.494 303 G HA2 0.252 4.212 3.960 -0.000 0.000 0.270 303 G HA3 0.252 4.212 3.960 -0.000 0.000 0.270 303 G C 0.663 175.553 174.900 -0.016 0.000 1.423 303 G CA 0.007 45.073 45.100 -0.057 0.000 1.055 303 G HN 0.529 nan 8.290 nan 0.000 0.536 304 N N -2.419 116.282 118.700 0.001 0.000 2.171 304 N HA 0.152 4.892 4.740 -0.000 0.000 0.212 304 N C -0.295 175.209 175.510 -0.009 0.000 1.184 304 N CA -0.345 52.703 53.050 -0.003 0.000 0.888 304 N CB 0.109 38.589 38.487 -0.010 0.000 1.038 304 N HN 0.281 nan 8.380 nan 0.000 0.517 305 C N 0.324 119.640 119.300 0.026 0.000 2.561 305 C HA 0.621 5.081 4.460 -0.000 0.000 0.319 305 C C -0.677 174.346 174.990 0.055 0.000 1.198 305 C CA -0.873 58.148 59.018 0.006 0.000 1.665 305 C CB 1.681 29.419 27.740 -0.004 0.000 2.258 305 C HN 0.453 nan 8.230 nan 0.000 0.493 306 Q N 1.237 121.032 119.800 -0.008 0.000 2.337 306 Q HA 0.470 4.810 4.340 -0.000 0.000 0.270 306 Q C -0.966 174.993 176.000 -0.069 0.000 1.043 306 Q CA -0.051 55.758 55.803 0.011 0.000 0.794 306 Q CB 1.577 30.324 28.738 0.015 0.000 1.281 306 Q HN 0.798 nan 8.270 nan 0.000 0.446 307 T N 4.279 118.790 114.554 -0.071 0.000 2.869 307 T HA 0.386 4.736 4.350 -0.000 0.000 0.295 307 T C -0.597 174.039 174.700 -0.106 0.000 0.987 307 T CA -0.441 61.557 62.100 -0.171 0.000 1.109 307 T CB 0.635 69.383 68.868 -0.200 0.000 0.932 307 T HN 0.336 nan 8.240 nan 0.000 0.518 308 K N 2.031 122.349 120.400 -0.137 0.000 2.426 308 K HA 0.436 4.756 4.320 -0.000 0.000 0.251 308 K C -0.980 175.552 176.600 -0.113 0.000 0.941 308 K CA -1.065 55.177 56.287 -0.074 0.000 0.808 308 K CB 2.645 35.134 32.500 -0.018 0.000 1.265 308 K HN 0.366 nan 8.250 nan 0.000 0.432 309 L N 2.420 123.593 121.223 -0.083 0.000 2.319 309 L HA 0.256 4.595 4.340 -0.000 0.000 0.280 309 L C -0.746 176.136 176.870 0.019 0.000 1.099 309 L CA 0.283 55.050 54.840 -0.122 0.000 0.828 309 L CB 0.044 42.072 42.059 -0.053 0.000 1.150 309 L HN 0.630 nan 8.230 nan 0.000 0.442 310 H N 3.217 122.224 119.070 -0.104 0.000 2.823 310 H HA 0.388 4.944 4.556 -0.000 0.000 0.332 310 H C -1.417 173.908 175.328 -0.005 0.000 0.980 310 H CA -0.636 55.396 56.048 -0.027 0.000 1.286 310 H CB 0.922 30.681 29.762 -0.005 0.000 1.541 310 H HN 0.691 nan 8.280 nan 0.000 0.521 311 D N 5.174 125.346 120.400 -0.380 0.000 2.249 311 D HA 0.208 4.848 4.640 -0.000 0.000 0.246 311 D C -0.411 175.719 176.300 -0.283 0.000 1.114 311 D CA -0.269 53.600 54.000 -0.218 0.000 0.854 311 D CB 0.744 41.511 40.800 -0.054 0.000 1.132 311 D HN 0.566 nan 8.370 nan 0.000 0.461 312 I N 2.932 123.463 120.570 -0.064 0.000 2.382 312 I HA 0.091 4.260 4.170 -0.000 0.000 0.285 312 I C 0.209 176.333 176.117 0.012 0.000 1.007 312 I CA -0.666 60.611 61.300 -0.037 0.000 1.142 312 I CB 1.469 39.465 38.000 -0.007 0.000 1.289 312 I HN 0.320 nan 8.210 nan 0.000 0.453 313 D N 5.509 125.908 120.400 -0.002 0.000 2.701 313 D HA -0.209 4.431 4.640 -0.000 0.000 0.235 313 D C 1.121 177.439 176.300 0.030 0.000 1.155 313 D CA 1.706 55.715 54.000 0.015 0.000 0.649 313 D CB -0.681 40.128 40.800 0.015 0.000 1.050 313 D HN 1.120 nan 8.370 nan 0.000 0.425 314 G N -2.086 106.742 108.800 0.047 0.000 2.179 314 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.260 314 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.260 314 G C 0.300 175.229 174.900 0.048 0.000 0.977 314 G CA 0.233 45.386 45.100 0.088 0.000 0.641 314 G HN 0.906 nan 8.290 nan 0.000 0.533 315 V N 2.901 122.802 119.914 -0.022 0.000 2.384 315 V HA 0.541 4.661 4.120 -0.000 0.000 0.287 315 V C -1.633 174.296 176.094 -0.274 0.000 1.020 315 V CA -1.637 60.576 62.300 -0.145 0.000 0.850 315 V CB 1.951 33.730 31.823 -0.073 0.000 0.987 315 V HN 0.203 nan 8.190 nan 0.000 0.436 316 P HA 0.340 nan 4.420 nan 0.000 0.279 316 P C -0.959 176.000 177.300 -0.567 0.000 1.239 316 P CA -0.109 62.604 63.100 -0.646 0.000 0.789 316 P CB 0.874 31.997 31.700 -0.961 0.000 0.933 317 H N 1.529 120.416 119.070 -0.305 0.000 2.717 317 H HA 0.372 4.928 4.556 -0.000 0.000 0.366 317 H C -0.330 174.795 175.328 -0.338 0.000 1.132 317 H CA -0.807 55.107 56.048 -0.223 0.000 1.180 317 H CB 1.935 31.678 29.762 -0.031 0.000 1.678 317 H HN 0.287 nan 8.280 nan 0.000 0.537 318 L N 4.844 125.891 121.223 -0.294 0.000 2.264 318 L HA 0.403 4.743 4.340 -0.000 0.000 0.289 318 L C 0.320 177.086 176.870 -0.173 0.000 1.044 318 L CA -0.518 54.086 54.840 -0.392 0.000 0.807 318 L CB 0.577 42.247 42.059 -0.647 0.000 1.192 318 L HN 0.421 nan 8.230 nan 0.000 0.425 319 I N 0.927 121.395 120.570 -0.170 0.000 2.569 319 I HA 0.538 4.708 4.170 -0.000 0.000 0.296 319 I C -1.187 174.762 176.117 -0.280 0.000 1.028 319 I CA -1.057 60.148 61.300 -0.159 0.000 1.082 319 I CB 2.080 40.084 38.000 0.006 0.000 1.264 319 I HN 0.245 nan 8.210 nan 0.000 0.429 320 L N 6.384 127.364 121.223 -0.406 0.000 2.282 320 L HA 0.514 4.854 4.340 -0.000 0.000 0.288 320 L C -0.259 176.365 176.870 -0.411 0.000 1.033 320 L CA -0.282 54.326 54.840 -0.387 0.000 0.807 320 L CB 1.271 43.099 42.059 -0.384 0.000 1.209 320 L HN 0.451 nan 8.230 nan 0.000 0.423 321 I N 2.477 122.900 120.570 -0.245 0.000 2.530 321 I HA 0.502 4.672 4.170 -0.000 0.000 0.297 321 I C 0.453 176.497 176.117 -0.122 0.000 1.011 321 I CA -1.011 60.193 61.300 -0.160 0.000 1.107 321 I CB 1.762 39.720 38.000 -0.070 0.000 1.285 321 I HN 0.616 nan 8.210 nan 0.000 0.436 322 A N 3.671 126.438 122.820 -0.088 0.000 2.492 322 A HA 0.271 4.591 4.320 -0.000 0.000 0.254 322 A C 1.119 178.696 177.584 -0.012 0.000 1.091 322 A CA 0.221 52.226 52.037 -0.053 0.000 0.768 322 A CB 0.006 19.012 19.000 0.009 0.000 1.028 322 A HN 0.866 nan 8.150 nan 0.000 0.498 323 S N 2.052 117.747 115.700 -0.009 0.000 2.528 323 S HA 0.175 4.645 4.470 -0.000 0.000 0.219 323 S C 0.665 175.274 174.600 0.015 0.000 0.985 323 S CA 0.352 58.556 58.200 0.006 0.000 0.914 323 S CB -0.256 62.950 63.200 0.010 0.000 0.776 323 S HN 0.989 nan 8.310 nan 0.000 0.526 324 R N -0.849 119.663 120.500 0.019 0.000 2.741 324 R HA 0.455 4.795 4.340 -0.000 0.000 0.274 324 R C -2.278 174.048 176.300 0.043 0.000 1.029 324 R CA -1.020 55.097 56.100 0.027 0.000 0.880 324 R CB -0.281 30.031 30.300 0.021 0.000 1.264 324 R HN -0.132 nan 8.270 nan 0.000 0.465 325 D N 0.974 121.402 120.400 0.048 0.000 2.493 325 D HA 0.200 4.840 4.640 -0.000 0.000 0.240 325 D C -0.184 176.159 176.300 0.071 0.000 1.142 325 D CA 0.551 54.590 54.000 0.066 0.000 0.872 325 D CB 0.527 41.357 40.800 0.051 0.000 1.173 325 D HN 0.307 nan 8.370 nan 0.000 0.467 326 I N 1.528 122.166 120.570 0.114 0.000 2.406 326 I HA 0.413 4.583 4.170 -0.000 0.000 0.290 326 I C 0.285 176.481 176.117 0.132 0.000 0.999 326 I CA -1.011 60.358 61.300 0.116 0.000 1.124 326 I CB 1.748 39.826 38.000 0.130 0.000 1.289 326 I HN 0.278 nan 8.210 nan 0.000 0.441 327 A N 4.761 127.634 122.820 0.089 0.000 2.316 327 A HA 0.759 5.079 4.320 -0.000 0.000 0.284 327 A C 0.407 178.044 177.584 0.088 0.000 1.115 327 A CA -0.463 51.619 52.037 0.074 0.000 0.812 327 A CB 0.695 19.723 19.000 0.047 0.000 1.064 327 A HN 0.853 nan 8.150 nan 0.000 0.489 328 A N 0.702 123.566 122.820 0.074 0.000 2.565 328 A HA 0.458 4.778 4.320 -0.000 0.000 0.237 328 A C 1.582 179.198 177.584 0.054 0.000 1.053 328 A CA 1.022 53.100 52.037 0.070 0.000 0.755 328 A CB -0.644 18.380 19.000 0.039 0.000 0.980 328 A HN 2.737 nan 8.150 nan 0.000 0.506 329 G N 1.216 110.050 108.800 0.056 0.000 2.254 329 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.225 329 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.225 329 G C 0.142 175.064 174.900 0.037 0.000 1.003 329 G CA 0.272 45.395 45.100 0.039 0.000 0.622 329 G HN 0.864 nan 8.290 nan 0.000 0.507 330 E N 1.276 121.503 120.200 0.045 0.000 2.392 330 E HA 0.311 4.661 4.350 -0.000 0.000 0.264 330 E C 0.264 176.880 176.600 0.026 0.000 1.024 330 E CA -0.154 56.266 56.400 0.033 0.000 0.903 330 E CB 0.822 30.544 29.700 0.037 0.000 0.963 330 E HN 0.478 nan 8.360 nan 0.000 0.432 331 E N 2.995 123.203 120.200 0.013 0.000 2.344 331 E HA 0.057 4.407 4.350 -0.000 0.000 0.270 331 E C -0.603 175.998 176.600 0.002 0.000 1.021 331 E CA -0.358 56.046 56.400 0.006 0.000 0.887 331 E CB 0.545 30.242 29.700 -0.005 0.000 0.997 331 E HN 0.337 nan 8.360 nan 0.000 0.429 332 L N 5.673 126.897 121.223 0.002 0.000 2.416 332 L HA 0.251 4.591 4.340 -0.000 0.000 0.272 332 L C -0.185 176.710 176.870 0.042 0.000 1.161 332 L CA 0.067 54.907 54.840 -0.000 0.000 0.845 332 L CB 0.173 42.216 42.059 -0.026 0.000 1.119 332 L HN 0.486 nan 8.230 nan 0.000 0.464 333 L N 4.359 125.617 121.223 0.057 0.000 2.482 333 L HA 0.562 4.902 4.340 -0.000 0.000 0.263 333 L C -0.817 176.131 176.870 0.130 0.000 0.957 333 L CA -0.550 54.308 54.840 0.031 0.000 0.836 333 L CB 2.063 44.087 42.059 -0.059 0.000 1.324 333 L HN 0.477 nan 8.230 nan 0.000 0.406 334 F N -1.103 118.847 119.950 -0.001 0.000 2.650 334 F HA 0.624 5.151 4.527 -0.000 0.000 0.320 334 F C -0.751 175.049 175.800 0.000 0.000 1.091 334 F CA -1.100 56.914 58.000 0.023 0.000 0.962 334 F CB 1.166 40.233 39.000 0.112 0.000 1.363 334 F HN 0.297 nan 8.300 nan 0.000 0.482 335 D N 1.211 121.703 120.400 0.152 0.000 2.336 335 D HA 0.115 4.755 4.640 -0.000 0.000 0.249 335 D C 0.561 177.104 176.300 0.404 0.000 1.213 335 D CA 0.008 54.060 54.000 0.086 0.000 0.870 335 D CB 0.259 41.134 40.800 0.125 0.000 1.076 335 D HN 0.507 nan 8.370 nan 0.000 0.483 336 Y N 2.806 123.256 120.300 0.250 0.000 2.403 336 Y HA -0.007 4.543 4.550 -0.000 0.000 0.291 336 Y C 2.362 178.289 175.900 0.045 0.000 1.143 336 Y CA 1.099 59.213 58.100 0.023 0.000 1.257 336 Y CB -0.549 37.855 38.460 -0.093 0.000 0.984 336 Y HN 0.728 nan 8.280 nan 0.000 0.550 337 G N -0.463 108.500 108.800 0.272 0.000 2.179 337 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.260 337 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.260 337 G C 0.088 175.039 174.900 0.085 0.000 0.977 337 G CA 0.348 45.551 45.100 0.172 0.000 0.641 337 G HN 0.385 nan 8.290 nan 0.000 0.533 338 D N 0.309 120.729 120.400 0.034 0.000 2.365 338 D HA 0.457 5.097 4.640 -0.000 0.000 0.237 338 D C 1.431 177.689 176.300 -0.070 0.000 1.190 338 D CA -0.393 53.588 54.000 -0.032 0.000 0.867 338 D CB 0.227 40.985 40.800 -0.070 0.000 1.050 338 D HN 0.435 nan 8.370 nan 0.000 0.491 339 R N 1.431 121.906 120.500 -0.041 0.000 2.397 339 R HA 0.097 4.437 4.340 -0.000 0.000 0.241 339 R C 0.743 177.010 176.300 -0.054 0.000 0.914 339 R CA -0.292 55.781 56.100 -0.046 0.000 1.071 339 R CB 0.386 30.679 30.300 -0.012 0.000 1.116 339 R HN 0.390 nan 8.270 nan 0.000 0.524 340 S N 0.567 116.232 115.700 -0.057 0.000 2.568 340 S HA -0.007 4.463 4.470 -0.000 0.000 0.282 340 S C 1.115 175.679 174.600 -0.060 0.000 1.338 340 S CA -0.382 57.787 58.200 -0.052 0.000 1.045 340 S CB 1.748 64.919 63.200 -0.050 0.000 0.873 340 S HN 0.205 nan 8.310 nan 0.000 0.516 341 K N 2.277 122.647 120.400 -0.049 0.000 2.032 341 K HA -0.158 4.162 4.320 -0.000 0.000 0.209 341 K C 2.268 178.834 176.600 -0.057 0.000 1.048 341 K CA 1.490 57.746 56.287 -0.052 0.000 0.927 341 K CB -0.872 31.604 32.500 -0.040 0.000 0.712 341 K HN 0.828 nan 8.250 nan 0.000 0.441 342 A N 0.289 123.081 122.820 -0.047 0.000 1.933 342 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 342 A C 2.176 179.737 177.584 -0.038 0.000 1.175 342 A CA 2.099 54.112 52.037 -0.041 0.000 0.628 342 A CB -0.598 18.386 19.000 -0.028 0.000 0.814 342 A HN 0.366 nan 8.150 nan 0.000 0.444 343 S N -0.160 115.517 115.700 -0.039 0.000 2.357 343 S HA -0.106 4.363 4.470 -0.000 0.000 0.221 343 S C 1.900 176.448 174.600 -0.087 0.000 1.031 343 S CA 1.349 59.538 58.200 -0.017 0.000 0.982 343 S CB -0.560 62.594 63.200 -0.076 0.000 0.853 343 S HN 0.763 nan 8.310 nan 0.000 0.458 344 I N -0.049 120.435 120.570 -0.144 0.000 2.676 344 I HA -0.001 4.169 4.170 -0.000 0.000 0.259 344 I C 1.796 177.806 176.117 -0.180 0.000 1.194 344 I CA 1.390 62.568 61.300 -0.204 0.000 1.473 344 I CB -0.381 37.521 38.000 -0.164 0.000 1.096 344 I HN 0.174 nan 8.210 nan 0.000 0.443 345 E N 1.802 121.921 120.200 -0.134 0.000 2.170 345 E HA 0.001 4.351 4.350 -0.000 0.000 0.191 345 E C 2.340 178.839 176.600 -0.167 0.000 0.981 345 E CA 1.036 57.361 56.400 -0.125 0.000 0.830 345 E CB 0.072 29.719 29.700 -0.088 0.000 0.775 345 E HN 0.681 nan 8.360 nan 0.000 0.470 346 A N 0.844 123.534 122.820 -0.217 0.000 2.081 346 A HA -0.033 4.287 4.320 -0.000 0.000 0.214 346 A C 0.736 177.913 177.584 -0.678 0.000 1.158 346 A CA 0.507 52.306 52.037 -0.397 0.000 0.724 346 A CB 0.091 18.846 19.000 -0.407 0.000 0.826 346 A HN 0.179 nan 8.150 nan 0.000 0.463 347 H N -1.292 117.599 119.070 -0.298 0.000 2.429 347 H HA 0.208 4.764 4.556 -0.000 0.000 0.231 347 H C -2.379 172.427 175.328 -0.870 0.000 1.416 347 H CA -1.442 54.252 56.048 -0.590 0.000 1.443 347 H CB 0.695 29.992 29.762 -0.776 0.000 1.591 347 H HN 0.220 nan 8.280 nan 0.000 0.507 348 P HA -0.143 nan 4.420 nan 0.000 0.222 348 P C 1.838 179.011 177.300 -0.212 0.000 1.147 348 P CA 0.893 63.840 63.100 -0.255 0.000 0.790 348 P CB -0.115 31.527 31.700 -0.095 0.000 0.780 349 W N -0.861 120.436 121.300 -0.004 0.000 2.468 349 W HA -0.036 4.624 4.660 0.000 0.000 0.262 349 W C 1.003 177.522 176.519 0.001 0.000 1.241 349 W CA 0.211 57.556 57.345 -0.001 0.000 1.232 349 W CB -1.679 27.763 29.460 -0.031 0.000 1.124 349 W HN -0.045 nan 8.180 nan 0.000 0.597 350 L N 1.406 122.258 121.223 -0.618 0.000 2.265 350 L HA -0.150 4.190 4.340 -0.000 0.000 0.215 350 L C 2.405 179.184 176.870 -0.153 0.000 1.117 350 L CA 1.418 55.883 54.840 -0.626 0.000 0.782 350 L CB -0.441 41.136 42.059 -0.803 0.000 0.914 350 L HN -0.064 nan 8.230 nan 0.000 0.441 351 K N -1.541 118.825 120.400 -0.056 0.000 2.432 351 K HA -0.067 4.253 4.320 -0.000 0.000 0.196 351 K C 0.657 177.331 176.600 0.124 0.000 1.038 351 K CA 0.102 56.404 56.287 0.025 0.000 0.986 351 K CB -0.044 32.456 32.500 -0.000 0.000 0.782 351 K HN 0.299 nan 8.250 nan 0.000 0.485 352 H N 0.000 119.137 119.070 0.112 0.000 2.539 352 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 352 H CA 0.000 56.103 56.048 0.091 0.000 1.023 352 H CB 0.000 29.825 29.762 0.104 0.000 1.292 352 H HN 0.000 nan 8.280 nan 0.000 0.496