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 1zkk_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 LLYDYGDRSK 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 0.000 176.302 176.300 0.003 0.000 0.893 192 R CA 0.000 56.102 56.100 0.003 0.000 0.921 192 R CB 0.000 30.302 30.300 0.003 0.000 0.687 193 K N 1.702 122.103 120.400 0.003 0.000 2.270 193 K HA 0.393 4.713 4.320 -0.000 0.000 0.276 193 K C 0.661 177.264 176.600 0.004 0.000 1.023 193 K CA 0.452 56.741 56.287 0.003 0.000 0.955 193 K CB 1.254 33.756 32.500 0.003 0.000 0.975 193 K HN 0.851 nan 8.250 nan 0.000 0.471 194 S N 1.609 117.312 115.700 0.004 0.000 2.600 194 S HA 0.048 4.518 4.470 -0.000 0.000 0.265 194 S C 1.190 175.794 174.600 0.007 0.000 1.325 194 S CA -0.522 57.681 58.200 0.005 0.000 1.002 194 S CB 1.421 64.624 63.200 0.005 0.000 0.921 194 S HN 0.753 nan 8.310 nan 0.000 0.554 195 K N 1.063 121.468 120.400 0.008 0.000 2.044 195 K HA -0.195 4.125 4.320 -0.000 0.000 0.210 195 K C 2.214 178.821 176.600 0.011 0.000 1.049 195 K CA 1.580 57.873 56.287 0.010 0.000 0.927 195 K CB -0.963 31.544 32.500 0.011 0.000 0.713 195 K HN 0.788 nan 8.250 nan 0.000 0.443 196 A N 1.130 123.955 122.820 0.009 0.000 1.902 196 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 196 A C 1.889 179.477 177.584 0.008 0.000 1.181 196 A CA 1.908 53.950 52.037 0.009 0.000 0.623 196 A CB -0.544 18.460 19.000 0.007 0.000 0.818 196 A HN 0.512 nan 8.150 nan 0.000 0.443 197 E N -0.154 120.050 120.200 0.006 0.000 2.051 197 E HA -0.151 4.198 4.350 -0.000 0.000 0.192 197 E C 1.968 178.572 176.600 0.006 0.000 0.991 197 E CA 1.286 57.688 56.400 0.004 0.000 0.799 197 E CB -0.303 29.398 29.700 0.003 0.000 0.748 197 E HN 0.613 nan 8.360 nan 0.000 0.449 198 L N 0.803 122.031 121.223 0.008 0.000 2.042 198 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 198 L C 2.648 179.527 176.870 0.014 0.000 1.076 198 L CA 1.046 55.893 54.840 0.010 0.000 0.749 198 L CB -0.377 41.689 42.059 0.012 0.000 0.893 198 L HN 0.201 nan 8.230 nan 0.000 0.432 199 Q N -0.346 119.464 119.800 0.016 0.000 2.046 199 Q HA -0.168 4.172 4.340 -0.000 0.000 0.200 199 Q C 2.526 178.539 176.000 0.021 0.000 0.975 199 Q CA 1.983 57.799 55.803 0.023 0.000 0.836 199 Q CB -0.350 28.402 28.738 0.023 0.000 0.896 199 Q HN 0.635 nan 8.270 nan 0.000 0.428 200 S N 0.309 116.017 115.700 0.014 0.000 2.383 200 S HA -0.122 4.348 4.470 -0.000 0.000 0.227 200 S C 1.731 176.333 174.600 0.004 0.000 1.026 200 S CA 1.023 59.229 58.200 0.009 0.000 0.981 200 S CB -0.175 63.028 63.200 0.005 0.000 0.818 200 S HN 0.326 nan 8.310 nan 0.000 0.472 201 E N 0.937 121.139 120.200 0.002 0.000 2.106 201 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 201 E C 2.123 178.720 176.600 -0.005 0.000 0.984 201 E CA 1.250 57.648 56.400 -0.004 0.000 0.806 201 E CB -0.140 29.559 29.700 -0.002 0.000 0.750 201 E HN 0.730 nan 8.360 nan 0.000 0.458 202 E N 1.550 121.753 120.200 0.005 0.000 2.031 202 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 202 E C 2.035 178.636 176.600 0.001 0.000 0.994 202 E CA 1.430 57.835 56.400 0.008 0.000 0.800 202 E CB -0.088 29.627 29.700 0.024 0.000 0.752 202 E HN 0.053 nan 8.360 nan 0.000 0.447 203 R N 0.372 120.886 120.500 0.023 0.000 2.096 203 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 203 R C 2.375 178.668 176.300 -0.012 0.000 1.127 203 R CA 1.770 57.895 56.100 0.043 0.000 0.968 203 R CB -0.210 30.133 30.300 0.070 0.000 0.861 203 R HN 0.130 nan 8.270 nan 0.000 0.440 204 K N 0.306 120.691 120.400 -0.024 0.000 2.026 204 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 204 K C 2.168 178.718 176.600 -0.085 0.000 1.048 204 K CA 1.533 57.792 56.287 -0.047 0.000 0.929 204 K CB -0.000 32.480 32.500 -0.033 0.000 0.713 204 K HN 0.178 nan 8.250 nan 0.000 0.439 205 R N 0.324 120.776 120.500 -0.080 0.000 2.080 205 R HA -0.118 4.222 4.340 -0.000 0.000 0.236 205 R C 2.419 178.586 176.300 -0.222 0.000 1.137 205 R CA 1.910 57.944 56.100 -0.109 0.000 0.943 205 R CB -0.432 29.833 30.300 -0.058 0.000 0.846 205 R HN 0.258 nan 8.270 nan 0.000 0.431 206 I N 0.880 121.304 120.570 -0.244 0.000 2.142 206 I HA -0.267 3.903 4.170 -0.000 0.000 0.240 206 I C 1.589 177.387 176.117 -0.531 0.000 1.078 206 I CA 1.358 62.376 61.300 -0.469 0.000 1.343 206 I CB -0.315 37.452 38.000 -0.388 0.000 1.046 206 I HN 0.097 nan 8.210 nan 0.000 0.405 207 D N 0.593 120.828 120.400 -0.274 0.000 2.178 207 D HA -0.145 4.495 4.640 -0.000 0.000 0.202 207 D C 2.090 178.251 176.300 -0.232 0.000 0.974 207 D CA 1.007 54.882 54.000 -0.209 0.000 0.841 207 D CB -0.184 40.575 40.800 -0.069 0.000 0.953 207 D HN 0.413 nan 8.370 nan 0.000 0.478 208 E N -0.016 120.054 120.200 -0.215 0.000 2.152 208 E HA -0.040 4.310 4.350 -0.000 0.000 0.192 208 E C 2.178 178.643 176.600 -0.225 0.000 0.983 208 E CA 0.287 56.580 56.400 -0.179 0.000 0.818 208 E CB 0.041 29.666 29.700 -0.126 0.000 0.758 208 E HN 0.264 nan 8.360 nan 0.000 0.467 209 L N 0.655 121.659 121.223 -0.364 0.000 2.109 209 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 209 L C 2.376 179.011 176.870 -0.391 0.000 1.086 209 L CA 0.783 55.373 54.840 -0.416 0.000 0.760 209 L CB -0.257 41.393 42.059 -0.683 0.000 0.910 209 L HN 0.146 nan 8.230 nan 0.000 0.437 210 I N -0.326 119.936 120.570 -0.513 0.000 2.127 210 I HA -0.311 3.859 4.170 -0.000 0.000 0.241 210 I C 2.546 178.578 176.117 -0.142 0.000 1.075 210 I CA 1.522 62.665 61.300 -0.261 0.000 1.334 210 I CB -0.269 37.533 38.000 -0.330 0.000 1.040 210 I HN 0.299 nan 8.210 nan 0.000 0.405 211 E N 0.372 120.479 120.200 -0.156 0.000 2.106 211 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 211 E C 2.324 178.882 176.600 -0.070 0.000 0.984 211 E CA 1.652 58.000 56.400 -0.087 0.000 0.806 211 E CB 0.024 29.675 29.700 -0.081 0.000 0.750 211 E HN 0.536 nan 8.360 nan 0.000 0.458 212 S N -0.603 115.045 115.700 -0.087 0.000 2.387 212 S HA -0.030 4.440 4.470 -0.000 0.000 0.226 212 S C 1.809 176.370 174.600 -0.065 0.000 1.026 212 S CA 0.868 59.027 58.200 -0.067 0.000 0.972 212 S CB -0.235 62.926 63.200 -0.066 0.000 0.814 212 S HN 0.351 nan 8.310 nan 0.000 0.477 213 G N 1.800 110.559 108.800 -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 0.786 175.657 174.900 -0.049 0.000 1.024 213 G CA 0.642 45.698 45.100 -0.073 0.000 0.784 213 G HN 0.467 nan 8.290 nan 0.000 0.507 214 K N 0.357 120.745 120.400 -0.021 0.000 2.217 214 K HA 0.045 4.365 4.320 -0.000 0.000 0.202 214 K C 1.274 177.885 176.600 0.019 0.000 1.051 214 K CA 0.870 57.153 56.287 -0.008 0.000 0.952 214 K CB -0.154 32.342 32.500 -0.007 0.000 0.736 214 K HN 0.793 nan 8.250 nan 0.000 0.453 215 E N 1.417 121.651 120.200 0.057 0.000 2.297 215 E HA -0.205 4.145 4.350 -0.000 0.000 0.228 215 E C -0.871 175.783 176.600 0.090 0.000 1.213 215 E CA 0.370 56.823 56.400 0.088 0.000 0.712 215 E CB -1.563 28.163 29.700 0.045 0.000 1.202 215 E HN 0.427 nan 8.360 nan 0.000 0.376 216 E N -0.331 119.925 120.200 0.093 0.000 2.366 216 E HA 0.278 4.628 4.350 -0.000 0.000 0.266 216 E C 1.222 177.891 176.600 0.116 0.000 1.051 216 E CA 0.559 57.002 56.400 0.072 0.000 0.884 216 E CB 0.951 30.671 29.700 0.034 0.000 1.006 216 E HN 0.457 nan 8.360 nan 0.000 0.417 217 G N 1.940 110.789 108.800 0.081 0.000 2.131 217 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.223 217 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.223 217 G C -0.058 174.968 174.900 0.210 0.000 0.990 217 G CA 0.063 45.219 45.100 0.094 0.000 0.671 217 G HN 0.365 nan 8.290 nan 0.000 0.521 218 M N -0.600 119.089 119.600 0.149 0.000 2.531 218 M HA 0.605 5.085 4.480 -0.000 0.000 0.286 218 M C -0.334 176.007 176.300 0.069 0.000 1.232 218 M CA -0.868 54.505 55.300 0.122 0.000 0.877 218 M CB 2.700 35.363 32.600 0.104 0.000 1.726 218 M HN 0.308 nan 8.290 nan 0.000 0.463 219 K N 1.059 121.491 120.400 0.053 0.000 2.512 219 K HA 0.739 5.059 4.320 -0.000 0.000 0.263 219 K C -1.564 175.053 176.600 0.028 0.000 0.966 219 K CA -0.863 55.445 56.287 0.034 0.000 0.851 219 K CB 1.893 34.411 32.500 0.029 0.000 1.395 219 K HN 0.642 nan 8.250 nan 0.000 0.440 220 I N 1.455 122.038 120.570 0.020 0.000 2.519 220 I HA 0.199 4.369 4.170 -0.000 0.000 0.287 220 I C -0.243 175.882 176.117 0.014 0.000 1.047 220 I CA -0.008 61.302 61.300 0.017 0.000 1.381 220 I CB 0.951 38.959 38.000 0.013 0.000 1.417 220 I HN 0.672 nan 8.210 nan 0.000 0.540 221 D N 4.664 125.071 120.400 0.011 0.000 2.610 221 D HA 0.506 5.146 4.640 -0.000 0.000 0.271 221 D C -1.124 175.177 176.300 0.001 0.000 1.174 221 D CA -0.493 53.511 54.000 0.006 0.000 0.949 221 D CB 1.905 42.708 40.800 0.005 0.000 1.430 221 D HN 0.213 nan 8.370 nan 0.000 0.467 222 L N 1.643 122.864 121.223 -0.003 0.000 2.264 222 L HA 0.433 4.773 4.340 -0.000 0.000 0.289 222 L C -0.330 176.530 176.870 -0.016 0.000 1.044 222 L CA -0.687 54.148 54.840 -0.009 0.000 0.807 222 L CB 0.995 43.050 42.059 -0.007 0.000 1.192 222 L HN 0.227 nan 8.230 nan 0.000 0.425 223 I N 2.299 122.853 120.570 -0.028 0.000 2.362 223 I HA 0.168 4.338 4.170 -0.000 0.000 0.289 223 I C 0.027 176.115 176.117 -0.048 0.000 0.994 223 I CA -0.570 60.707 61.300 -0.038 0.000 1.158 223 I CB 1.414 39.383 38.000 -0.051 0.000 1.315 223 I HN 0.521 nan 8.210 nan 0.000 0.451 224 D N 5.044 125.419 120.400 -0.041 0.000 2.520 224 D HA 0.204 4.843 4.640 -0.000 0.000 0.243 224 D C 1.353 177.619 176.300 -0.057 0.000 1.160 224 D CA 1.745 55.721 54.000 -0.040 0.000 0.877 224 D CB 0.572 41.353 40.800 -0.032 0.000 1.150 224 D HN 0.908 nan 8.370 nan 0.000 0.494 225 G N 3.901 112.668 108.800 -0.056 0.000 2.184 225 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.264 225 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.264 225 G C 1.021 175.845 174.900 -0.126 0.000 0.975 225 G CA 0.716 45.774 45.100 -0.069 0.000 0.642 225 G HN 0.591 nan 8.290 nan 0.000 0.536 226 K N -0.414 119.904 120.400 -0.137 0.000 2.425 226 K HA 0.463 4.783 4.320 -0.000 0.000 0.201 226 K C 1.606 178.114 176.600 -0.152 0.000 1.128 226 K CA 0.543 56.703 56.287 -0.212 0.000 1.000 226 K CB 1.234 33.607 32.500 -0.213 0.000 0.961 226 K HN 1.336 nan 8.250 nan 0.000 0.555 227 G N 2.288 111.038 108.800 -0.084 0.000 2.503 227 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.235 227 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.235 227 G C -0.849 174.035 174.900 -0.027 0.000 1.179 227 G CA -0.566 44.509 45.100 -0.041 0.000 0.944 227 G HN 0.182 nan 8.290 nan 0.000 0.580 228 R N 0.546 121.044 120.500 -0.003 0.000 2.560 228 R HA 0.570 4.910 4.340 -0.000 0.000 0.270 228 R C 0.651 176.952 176.300 0.003 0.000 1.074 228 R CA 0.377 56.481 56.100 0.007 0.000 1.140 228 R CB 1.042 31.360 30.300 0.029 0.000 1.073 228 R HN 1.125 nan 8.270 nan 0.000 0.527 229 G N -0.144 108.660 108.800 0.006 0.000 2.727 229 G HA2 0.520 4.480 3.960 -0.000 0.000 0.289 229 G HA3 0.520 4.480 3.960 -0.000 0.000 0.289 229 G C -1.589 173.326 174.900 0.024 0.000 1.418 229 G CA -0.528 44.579 45.100 0.012 0.000 0.818 229 G HN 0.340 nan 8.290 nan 0.000 0.486 230 V N 1.152 121.085 119.914 0.031 0.000 2.487 230 V HA 0.477 4.597 4.120 -0.000 0.000 0.298 230 V C -0.570 175.539 176.094 0.026 0.000 1.028 230 V CA -0.777 61.542 62.300 0.032 0.000 0.860 230 V CB 1.489 33.334 31.823 0.037 0.000 0.991 230 V HN 0.532 nan 8.190 nan 0.000 0.427 231 I N 3.516 124.104 120.570 0.032 0.000 2.377 231 I HA 0.542 4.711 4.170 -0.000 0.000 0.293 231 I C 0.721 176.878 176.117 0.067 0.000 0.987 231 I CA -0.502 60.821 61.300 0.039 0.000 1.185 231 I CB 1.678 39.697 38.000 0.033 0.000 1.341 231 I HN 0.719 nan 8.210 nan 0.000 0.455 232 A N 4.195 127.069 122.820 0.090 0.000 2.492 232 A HA 0.352 4.672 4.320 -0.000 0.000 0.254 232 A C 1.061 178.728 177.584 0.139 0.000 1.091 232 A CA 0.074 52.222 52.037 0.185 0.000 0.768 232 A CB -0.146 19.001 19.000 0.244 0.000 1.028 232 A HN 0.874 nan 8.150 nan 0.000 0.498 233 T N -0.904 113.731 114.554 0.135 0.000 3.054 233 T HA 0.290 4.640 4.350 -0.000 0.000 0.255 233 T C 0.317 175.033 174.700 0.026 0.000 1.035 233 T CA 0.290 62.429 62.100 0.065 0.000 0.941 233 T CB -0.517 68.379 68.868 0.046 0.000 1.026 233 T HN 0.863 nan 8.240 nan 0.000 0.533 234 K N 0.147 120.557 120.400 0.017 0.000 2.495 234 K HA 0.503 4.823 4.320 -0.000 0.000 0.268 234 K C -1.203 175.341 176.600 -0.092 0.000 1.008 234 K CA -1.110 55.120 56.287 -0.095 0.000 0.882 234 K CB 1.367 33.730 32.500 -0.230 0.000 1.443 234 K HN -0.016 nan 8.250 nan 0.000 0.447 235 Q N 0.621 120.350 119.800 -0.119 0.000 2.373 235 Q HA 0.238 4.578 4.340 -0.000 0.000 0.255 235 Q C -1.145 174.728 176.000 -0.212 0.000 0.980 235 Q CA 0.119 55.891 55.803 -0.053 0.000 0.882 235 Q CB 0.457 29.172 28.738 -0.038 0.000 1.249 235 Q HN 0.350 nan 8.270 nan 0.000 0.438 236 F N -0.096 119.858 119.950 0.006 0.000 2.532 236 F HA 0.332 4.859 4.527 -0.000 0.000 0.321 236 F C 0.221 176.025 175.800 0.007 0.000 1.089 236 F CA -0.771 57.234 58.000 0.007 0.000 0.926 236 F CB 2.032 41.033 39.000 0.002 0.000 1.168 236 F HN 0.365 nan 8.300 nan 0.000 0.459 237 S N 1.349 117.153 115.700 0.174 0.000 2.616 237 S HA 0.386 4.856 4.470 -0.000 0.000 0.277 237 S C -0.155 174.508 174.600 0.106 0.000 1.234 237 S CA -0.870 57.395 58.200 0.107 0.000 1.028 237 S CB 1.191 64.428 63.200 0.063 0.000 0.988 237 S HN 0.592 nan 8.310 nan 0.000 0.522 238 R N 0.499 121.041 120.500 0.069 0.000 2.494 238 R HA 0.208 4.547 4.340 -0.000 0.000 0.291 238 R C 1.245 177.576 176.300 0.051 0.000 0.953 238 R CA 1.428 57.558 56.100 0.051 0.000 1.098 238 R CB -0.589 29.733 30.300 0.036 0.000 0.911 238 R HN 1.018 nan 8.270 nan 0.000 0.407 239 G N 3.017 111.843 108.800 0.044 0.000 2.234 239 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.235 239 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.235 239 G C -0.338 174.600 174.900 0.064 0.000 0.997 239 G CA 0.175 45.300 45.100 0.043 0.000 0.623 239 G HN 0.678 nan 8.290 nan 0.000 0.514 240 D N 0.177 120.635 120.400 0.097 0.000 2.414 240 D HA 0.407 5.047 4.640 -0.000 0.000 0.242 240 D C 0.538 176.930 176.300 0.153 0.000 1.129 240 D CA -0.349 53.748 54.000 0.161 0.000 0.885 240 D CB 0.363 41.322 40.800 0.266 0.000 1.198 240 D HN 0.190 nan 8.370 nan 0.000 0.437 241 F N 2.465 122.433 119.950 0.031 0.000 2.578 241 F HA -0.013 4.514 4.527 -0.000 0.000 0.376 241 F C 0.862 176.686 175.800 0.041 0.000 1.085 241 F CA 0.088 58.080 58.000 -0.012 0.000 1.260 241 F CB 0.517 39.493 39.000 -0.041 0.000 1.095 241 F HN 0.100 nan 8.300 nan 0.000 0.573 242 V N 5.736 125.263 119.914 -0.645 0.000 2.599 242 V HA 0.228 4.348 4.120 -0.000 0.000 0.237 242 V C 0.015 175.726 176.094 -0.639 0.000 1.081 242 V CA 0.711 62.649 62.300 -0.603 0.000 1.107 242 V CB 0.613 32.005 31.823 -0.718 0.000 0.808 242 V HN 0.627 nan 8.190 nan 0.000 0.486 243 V N -0.473 118.829 119.914 -1.021 0.000 3.177 243 V HA 0.352 4.472 4.120 -0.000 0.000 0.287 243 V C -1.445 174.327 176.094 -0.536 0.000 1.465 243 V CA -0.781 61.169 62.300 -0.583 0.000 1.020 243 V CB 2.212 33.901 31.823 -0.224 0.000 1.152 243 V HN 0.521 nan 8.190 nan 0.000 0.448 244 E N 2.819 122.991 120.200 -0.046 0.000 2.366 244 E HA 0.224 4.574 4.350 -0.000 0.000 0.266 244 E C -1.393 175.228 176.600 0.036 0.000 1.051 244 E CA -0.456 55.989 56.400 0.076 0.000 0.884 244 E CB 0.896 30.759 29.700 0.273 0.000 1.006 244 E HN 0.659 nan 8.360 nan 0.000 0.417 245 Y N 5.244 125.499 120.300 -0.075 0.000 2.613 245 Y HA 0.052 4.602 4.550 0.000 0.000 0.354 245 Y C -0.626 175.294 175.900 0.033 0.000 1.063 245 Y CA -0.044 58.035 58.100 -0.035 0.000 1.384 245 Y CB -0.099 38.281 38.460 -0.133 0.000 1.199 245 Y HN 0.451 nan 8.280 nan 0.000 0.517 246 H N 4.490 123.420 119.070 -0.233 0.000 2.459 246 H HA 0.648 5.204 4.556 -0.000 0.000 0.332 246 H C -0.174 175.071 175.328 -0.139 0.000 1.094 246 H CA 0.320 56.309 56.048 -0.098 0.000 1.224 246 H CB 1.390 31.119 29.762 -0.054 0.000 1.449 246 H HN 0.883 nan 8.280 nan 0.000 0.484 247 G N 3.442 112.045 108.800 -0.328 0.000 2.450 247 G HA2 0.008 3.968 3.960 -0.000 0.000 0.273 247 G HA3 0.008 3.968 3.960 -0.000 0.000 0.273 247 G C -1.447 173.351 174.900 -0.169 0.000 1.221 247 G CA -0.691 44.322 45.100 -0.144 0.000 0.900 247 G HN 0.491 nan 8.290 nan 0.000 0.483 248 D N 1.093 121.466 120.400 -0.044 0.000 2.316 248 D HA 0.395 5.035 4.640 -0.000 0.000 0.245 248 D C -0.117 176.180 176.300 -0.006 0.000 1.171 248 D CA -0.106 53.879 54.000 -0.026 0.000 0.856 248 D CB 1.850 42.663 40.800 0.022 0.000 1.090 248 D HN 0.282 nan 8.370 nan 0.000 0.476 249 L N 4.874 126.077 121.223 -0.034 0.000 2.369 249 L HA 0.319 4.659 4.340 -0.000 0.000 0.279 249 L C -0.280 176.614 176.870 0.039 0.000 1.108 249 L CA 0.027 54.869 54.840 0.003 0.000 0.852 249 L CB -0.144 41.875 42.059 -0.066 0.000 1.169 249 L HN 0.333 nan 8.230 nan 0.000 0.452 250 I N 1.307 121.924 120.570 0.079 0.000 2.934 250 I HA 0.749 4.919 4.170 -0.000 0.000 0.306 250 I C -0.717 175.475 176.117 0.125 0.000 1.110 250 I CA -0.965 60.385 61.300 0.083 0.000 1.019 250 I CB 2.111 40.137 38.000 0.042 0.000 1.227 250 I HN 0.590 nan 8.210 nan 0.000 0.434 251 E N 3.159 123.409 120.200 0.082 0.000 2.561 251 E HA 0.350 4.700 4.350 -0.000 0.000 0.254 251 E C 0.610 177.169 176.600 -0.068 0.000 1.213 251 E CA -0.566 55.808 56.400 -0.042 0.000 0.995 251 E CB 1.340 31.006 29.700 -0.056 0.000 1.233 251 E HN 0.775 nan 8.360 nan 0.000 0.556 252 I N 0.021 120.513 120.570 -0.130 0.000 2.315 252 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 252 I C 1.816 177.926 176.117 -0.012 0.000 1.117 252 I CA 2.110 63.380 61.300 -0.051 0.000 1.404 252 I CB -0.207 37.741 38.000 -0.087 0.000 1.071 252 I HN 0.831 nan 8.210 nan 0.000 0.419 253 T N -2.529 112.006 114.554 -0.030 0.000 2.777 253 T HA -0.237 4.113 4.350 -0.000 0.000 0.266 253 T C 1.673 176.367 174.700 -0.009 0.000 1.040 253 T CA 1.677 63.766 62.100 -0.019 0.000 1.141 253 T CB -0.524 68.330 68.868 -0.022 0.000 0.868 253 T HN 0.336 nan 8.240 nan 0.000 0.444 254 D N 1.714 122.110 120.400 -0.006 0.000 2.144 254 D HA 0.093 4.733 4.640 -0.000 0.000 0.200 254 D C 2.377 178.675 176.300 -0.002 0.000 0.978 254 D CA 1.267 55.262 54.000 -0.007 0.000 0.833 254 D CB -0.607 40.194 40.800 0.001 0.000 0.961 254 D HN 0.521 nan 8.370 nan 0.000 0.470 255 A N 0.551 123.388 122.820 0.028 0.000 1.883 255 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 255 A C 2.119 179.758 177.584 0.093 0.000 1.186 255 A CA 1.738 53.821 52.037 0.077 0.000 0.624 255 A CB -0.482 18.609 19.000 0.152 0.000 0.822 255 A HN 0.218 nan 8.150 nan 0.000 0.444 256 K N -0.406 120.036 120.400 0.069 0.000 2.057 256 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 256 K C 2.090 178.684 176.600 -0.010 0.000 1.049 256 K CA 1.284 57.592 56.287 0.036 0.000 0.931 256 K CB -0.104 32.403 32.500 0.012 0.000 0.714 256 K HN 0.208 nan 8.250 nan 0.000 0.440 257 K N 1.009 121.391 120.400 -0.031 0.000 2.032 257 K HA -0.123 4.197 4.320 -0.000 0.000 0.209 257 K C 2.130 178.649 176.600 -0.136 0.000 1.048 257 K CA 1.419 57.667 56.287 -0.064 0.000 0.927 257 K CB -0.220 32.247 32.500 -0.055 0.000 0.712 257 K HN 0.177 nan 8.250 nan 0.000 0.441 258 R N 0.872 121.259 120.500 -0.189 0.000 2.081 258 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 258 R C 2.282 178.233 176.300 -0.582 0.000 1.131 258 R CA 1.116 56.929 56.100 -0.479 0.000 0.960 258 R CB -0.167 29.887 30.300 -0.410 0.000 0.856 258 R HN 0.359 nan 8.270 nan 0.000 0.436 259 E N 0.553 120.653 120.200 -0.166 0.000 2.070 259 E HA -0.223 4.127 4.350 -0.000 0.000 0.197 259 E C 2.025 178.625 176.600 0.000 0.000 1.004 259 E CA 1.468 57.884 56.400 0.027 0.000 0.805 259 E CB -0.133 29.632 29.700 0.109 0.000 0.744 259 E HN 0.366 nan 8.360 nan 0.000 0.451 260 A N 0.958 123.753 122.820 -0.042 0.000 1.969 260 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 260 A C 2.204 179.773 177.584 -0.026 0.000 1.169 260 A CA 0.835 52.861 52.037 -0.018 0.000 0.635 260 A CB -0.454 18.532 19.000 -0.023 0.000 0.810 260 A HN 0.105 nan 8.150 nan 0.000 0.445 261 L N -1.902 119.259 121.223 -0.102 0.000 2.027 261 L HA -0.165 4.175 4.340 -0.000 0.000 0.206 261 L C 2.531 179.428 176.870 0.046 0.000 1.074 261 L CA 1.182 55.976 54.840 -0.076 0.000 0.745 261 L CB -0.751 41.212 42.059 -0.161 0.000 0.898 261 L HN 0.397 nan 8.230 nan 0.000 0.433 262 Y N 0.267 120.603 120.300 0.060 0.000 2.224 262 Y HA -0.177 4.372 4.550 -0.000 0.000 0.289 262 Y C 2.657 178.598 175.900 0.068 0.000 1.146 262 Y CA 0.512 58.654 58.100 0.071 0.000 1.182 262 Y CB -1.271 37.243 38.460 0.091 0.000 0.983 262 Y HN 0.127 nan 8.280 nan 0.000 0.524 263 A N -0.136 122.809 122.820 0.208 0.000 2.076 263 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 263 A C 2.042 179.690 177.584 0.106 0.000 1.160 263 A CA 1.509 53.630 52.037 0.139 0.000 0.653 263 A CB -0.644 18.414 19.000 0.097 0.000 0.801 263 A HN 0.575 nan 8.150 nan 0.000 0.455 264 Q N -1.055 118.806 119.800 0.100 0.000 2.435 264 Q HA -0.023 4.317 4.340 -0.000 0.000 0.207 264 Q C -0.333 175.717 176.000 0.082 0.000 0.956 264 Q CA 0.636 56.484 55.803 0.076 0.000 0.917 264 Q CB 0.241 29.015 28.738 0.060 0.000 0.997 264 Q HN 0.553 nan 8.270 nan 0.000 0.497 265 D N -0.238 120.227 120.400 0.108 0.000 2.469 265 D HA 0.116 4.756 4.640 -0.000 0.000 0.251 265 D C -2.021 174.339 176.300 0.100 0.000 1.173 265 D CA -2.299 51.760 54.000 0.098 0.000 0.882 265 D CB 1.589 42.454 40.800 0.108 0.000 1.129 265 D HN -0.179 nan 8.370 nan 0.000 0.549 266 P HA -0.114 nan 4.420 nan 0.000 0.225 266 P C 1.070 178.420 177.300 0.085 0.000 1.148 266 P CA 0.626 63.778 63.100 0.085 0.000 0.779 266 P CB 0.194 31.936 31.700 0.069 0.000 0.780 267 S N -1.635 114.110 115.700 0.074 0.000 2.522 267 S HA -0.054 4.416 4.470 -0.000 0.000 0.227 267 S C 1.712 176.356 174.600 0.073 0.000 0.986 267 S CA 1.042 59.283 58.200 0.068 0.000 0.929 267 S CB -1.542 61.690 63.200 0.053 0.000 0.769 267 S HN 0.089 nan 8.310 nan 0.000 0.529 268 T N 1.702 116.299 114.554 0.072 0.000 2.708 268 T HA 0.326 4.676 4.350 -0.000 0.000 0.266 268 T C 1.282 176.053 174.700 0.118 0.000 1.037 268 T CA 1.148 63.268 62.100 0.034 0.000 1.146 268 T CB -1.370 67.494 68.868 -0.006 0.000 0.865 268 T HN 1.184 nan 8.240 nan 0.000 0.435 269 G N -0.398 108.478 108.800 0.127 0.000 2.829 269 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.628 269 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.628 269 G C -0.398 174.514 174.900 0.019 0.000 1.412 269 G CA -0.635 44.538 45.100 0.121 0.000 0.864 269 G HN 0.635 nan 8.290 nan 0.000 0.544 270 C N 0.689 119.810 119.300 -0.298 0.000 2.294 270 C HA 0.649 5.109 4.460 -0.000 0.000 0.319 270 C C 0.284 174.966 174.990 -0.514 0.000 1.164 270 C CA -0.381 58.484 59.018 -0.255 0.000 1.497 270 C CB -0.765 26.865 27.740 -0.183 0.000 2.061 270 C HN 0.602 nan 8.230 nan 0.000 0.438 271 Y N 0.479 120.780 120.300 0.001 0.000 2.675 271 Y HA 0.356 4.906 4.550 -0.000 0.000 0.248 271 Y C 0.822 176.809 175.900 0.145 0.000 1.161 271 Y CA -0.320 57.830 58.100 0.083 0.000 1.203 271 Y CB 0.008 38.499 38.460 0.052 0.000 1.262 271 Y HN 0.504 nan 8.280 nan 0.000 0.544 272 M N 0.825 120.519 119.600 0.157 0.000 2.144 272 M HA 0.220 4.700 4.480 -0.000 0.000 0.356 272 M C -1.478 174.816 176.300 -0.011 0.000 1.217 272 M CA -0.362 54.990 55.300 0.086 0.000 1.087 272 M CB 0.843 33.497 32.600 0.091 0.000 1.609 272 M HN 0.052 nan 8.290 nan 0.000 0.467 273 Y N 3.892 124.085 120.300 -0.177 0.000 2.376 273 Y HA 0.415 4.965 4.550 -0.000 0.000 0.326 273 Y C -1.417 174.447 175.900 -0.061 0.000 0.970 273 Y CA -1.421 56.566 58.100 -0.188 0.000 1.248 273 Y CB 0.529 38.672 38.460 -0.530 0.000 1.117 273 Y HN 0.465 nan 8.280 nan 0.000 0.476 274 Y N 6.241 126.783 120.300 0.404 0.000 2.301 274 Y HA 0.508 5.058 4.550 -0.000 0.000 0.325 274 Y C -0.250 175.910 175.900 0.433 0.000 1.203 274 Y CA -0.254 58.026 58.100 0.299 0.000 1.255 274 Y CB 0.893 39.436 38.460 0.138 0.000 1.232 274 Y HN 0.472 nan 8.280 nan 0.000 0.501 275 F N -0.918 119.206 119.950 0.289 0.000 2.713 275 F HA 0.576 5.103 4.527 -0.000 0.000 0.311 275 F C -1.739 174.201 175.800 0.233 0.000 1.141 275 F CA -1.447 56.681 58.000 0.214 0.000 0.939 275 F CB 1.259 40.326 39.000 0.112 0.000 1.325 275 F HN 0.157 nan 8.300 nan 0.000 0.453 276 Q N 1.819 121.806 119.800 0.311 0.000 2.256 276 Q HA 0.414 4.754 4.340 -0.000 0.000 0.257 276 Q C -1.866 174.391 176.000 0.428 0.000 0.936 276 Q CA -0.567 55.366 55.803 0.217 0.000 0.903 276 Q CB 2.405 31.233 28.738 0.150 0.000 1.263 276 Q HN 0.853 nan 8.270 nan 0.000 0.440 277 Y N 1.815 122.259 120.300 0.239 0.000 2.362 277 Y HA 0.236 4.786 4.550 0.000 0.000 0.326 277 Y C -0.249 175.792 175.900 0.236 0.000 1.083 277 Y CA -0.799 57.472 58.100 0.286 0.000 1.073 277 Y CB 0.823 39.498 38.460 0.358 0.000 1.211 277 Y HN 0.654 nan 8.280 nan 0.000 0.433 278 L N 5.705 126.737 121.223 -0.319 0.000 3.739 278 L HA -0.375 3.965 4.340 -0.000 0.000 0.442 278 L C 0.597 177.416 176.870 -0.086 0.000 1.241 278 L CA 1.177 55.841 54.840 -0.294 0.000 0.819 278 L CB -2.074 39.679 42.059 -0.511 0.000 1.679 278 L HN 0.885 nan 8.230 nan 0.000 0.889 279 S N -2.551 113.132 115.700 -0.027 0.000 3.382 279 S HA -0.189 4.281 4.470 -0.000 0.000 0.293 279 S C 0.345 174.927 174.600 -0.029 0.000 1.262 279 S CA 1.897 60.087 58.200 -0.017 0.000 0.969 279 S CB -0.707 62.476 63.200 -0.027 0.000 1.136 279 S HN 0.707 nan 8.310 nan 0.000 0.635 280 K N 0.248 120.634 120.400 -0.024 0.000 2.443 280 K HA 0.536 4.856 4.320 -0.000 0.000 0.251 280 K C -0.540 175.910 176.600 -0.250 0.000 0.972 280 K CA -0.724 55.467 56.287 -0.160 0.000 0.833 280 K CB 1.614 33.961 32.500 -0.255 0.000 1.317 280 K HN 0.017 nan 8.250 nan 0.000 0.441 281 T N 1.818 116.151 114.554 -0.369 0.000 2.771 281 T HA 0.377 4.727 4.350 -0.000 0.000 0.291 281 T C -0.904 173.406 174.700 -0.651 0.000 0.954 281 T CA -0.181 61.721 62.100 -0.330 0.000 1.045 281 T CB 0.066 68.847 68.868 -0.145 0.000 0.917 281 T HN 0.254 nan 8.240 nan 0.000 0.484 282 Y N 0.401 120.419 120.300 -0.470 0.000 2.659 282 Y HA 0.684 5.234 4.550 -0.000 0.000 0.333 282 Y C 0.250 175.832 175.900 -0.531 0.000 1.064 282 Y CA -1.117 56.634 58.100 -0.583 0.000 1.141 282 Y CB 1.606 39.535 38.460 -0.884 0.000 1.316 282 Y HN 0.698 nan 8.280 nan 0.000 0.509 283 C N 1.126 120.359 119.300 -0.113 0.000 2.701 283 C HA 0.698 5.158 4.460 -0.000 0.000 0.336 283 C C -1.356 173.683 174.990 0.082 0.000 1.123 283 C CA -0.645 58.290 59.018 -0.138 0.000 1.326 283 C CB 0.084 27.537 27.740 -0.478 0.000 1.833 283 C HN 0.580 nan 8.230 nan 0.000 0.473 284 V N 5.553 125.587 119.914 0.199 0.000 2.339 284 V HA 0.249 4.369 4.120 -0.000 0.000 0.261 284 V C 0.110 176.334 176.094 0.216 0.000 1.058 284 V CA 0.247 62.672 62.300 0.208 0.000 0.897 284 V CB 0.935 32.929 31.823 0.285 0.000 1.052 284 V HN 0.857 nan 8.190 nan 0.000 0.480 285 D N 4.990 125.471 120.400 0.135 0.000 2.441 285 D HA 0.384 5.023 4.640 -0.000 0.000 0.221 285 D C 0.628 177.020 176.300 0.154 0.000 1.156 285 D CA -0.311 53.785 54.000 0.159 0.000 0.896 285 D CB 1.453 42.343 40.800 0.149 0.000 1.028 285 D HN 0.572 nan 8.370 nan 0.000 0.509 286 A N 3.254 126.205 122.820 0.218 0.000 2.640 286 A HA 0.157 4.477 4.320 -0.000 0.000 0.282 286 A C 1.675 179.228 177.584 -0.051 0.000 1.357 286 A CA -0.294 51.786 52.037 0.073 0.000 0.946 286 A CB -0.194 18.789 19.000 -0.028 0.000 1.065 286 A HN 0.527 nan 8.150 nan 0.000 0.541 287 T N -0.134 114.397 114.554 -0.039 0.000 2.746 287 T HA -0.092 4.258 4.350 -0.000 0.000 0.267 287 T C 1.253 175.746 174.700 -0.345 0.000 1.039 287 T CA 0.893 62.841 62.100 -0.254 0.000 1.142 287 T CB -0.215 68.420 68.868 -0.388 0.000 0.866 287 T HN 0.634 nan 8.240 nan 0.000 0.444 288 R N 2.380 122.777 120.500 -0.173 0.000 2.522 288 R HA -0.012 4.328 4.340 -0.000 0.000 0.284 288 R C -0.271 175.917 176.300 -0.187 0.000 1.032 288 R CA 0.011 56.029 56.100 -0.135 0.000 1.049 288 R CB 0.341 30.613 30.300 -0.048 0.000 0.956 288 R HN 0.196 nan 8.270 nan 0.000 0.422 289 E N 2.682 122.778 120.200 -0.172 0.000 2.376 289 E HA 0.020 4.370 4.350 -0.000 0.000 0.266 289 E C -0.040 176.501 176.600 -0.098 0.000 1.009 289 E CA 0.476 56.781 56.400 -0.159 0.000 0.902 289 E CB 1.334 30.962 29.700 -0.120 0.000 0.972 289 E HN 0.762 nan 8.360 nan 0.000 0.439 290 T N -0.315 114.183 114.554 -0.092 0.000 2.654 290 T HA 0.314 4.663 4.350 -0.000 0.000 0.289 290 T C 0.504 175.172 174.700 -0.053 0.000 1.062 290 T CA -0.864 61.203 62.100 -0.056 0.000 1.041 290 T CB 0.679 69.525 68.868 -0.036 0.000 1.417 290 T HN 0.169 nan 8.240 nan 0.000 0.510 291 N N 0.185 118.859 118.700 -0.043 0.000 2.322 291 N HA 0.134 4.874 4.740 -0.000 0.000 0.194 291 N C 0.010 175.493 175.510 -0.044 0.000 1.126 291 N CA -0.118 52.909 53.050 -0.039 0.000 0.845 291 N CB -0.094 38.373 38.487 -0.033 0.000 0.976 291 N HN 0.293 nan 8.380 nan 0.000 0.475 292 R N 0.661 121.128 120.500 -0.055 0.000 2.539 292 R HA 0.229 4.569 4.340 -0.000 0.000 0.275 292 R C 1.408 177.677 176.300 -0.051 0.000 1.077 292 R CA -0.222 55.841 56.100 -0.063 0.000 1.097 292 R CB 0.826 31.088 30.300 -0.064 0.000 1.018 292 R HN 0.113 nan 8.270 nan 0.000 0.483 293 L N 0.998 122.198 121.223 -0.040 0.000 2.463 293 L HA 0.124 4.464 4.340 -0.000 0.000 0.219 293 L C 2.182 179.047 176.870 -0.009 0.000 1.088 293 L CA 0.811 55.642 54.840 -0.014 0.000 0.849 293 L CB -0.215 41.845 42.059 0.000 0.000 1.012 293 L HN 0.820 nan 8.230 nan 0.000 0.468 294 G N 1.680 110.447 108.800 -0.055 0.000 2.440 294 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.218 294 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.218 294 G C 1.640 176.538 174.900 -0.004 0.000 1.154 294 G CA 0.913 45.989 45.100 -0.040 0.000 0.767 294 G HN 0.478 nan 8.290 nan 0.000 0.552 295 R N 0.209 120.578 120.500 -0.218 0.000 2.241 295 R HA 0.136 4.476 4.340 -0.000 0.000 0.224 295 R C 1.818 178.269 176.300 0.250 0.000 1.101 295 R CA 0.942 57.009 56.100 -0.054 0.000 0.995 295 R CB -0.456 29.770 30.300 -0.122 0.000 0.870 295 R HN 0.402 nan 8.270 nan 0.000 0.463 296 L N 0.989 122.312 121.223 0.167 0.000 2.607 296 L HA 0.300 4.640 4.340 -0.000 0.000 0.228 296 L C 0.687 177.666 176.870 0.182 0.000 1.123 296 L CA -0.277 54.667 54.840 0.174 0.000 0.890 296 L CB 0.100 42.217 42.059 0.096 0.000 1.103 296 L HN 0.088 nan 8.230 nan 0.000 0.468 297 I N 0.846 121.573 120.570 0.262 0.000 2.496 297 I HA 0.026 4.196 4.170 -0.000 0.000 0.285 297 I C 0.305 176.608 176.117 0.310 0.000 1.080 297 I CA -0.071 61.401 61.300 0.287 0.000 1.404 297 I CB 0.515 38.751 38.000 0.393 0.000 1.403 297 I HN 0.171 nan 8.210 nan 0.000 0.539 298 N N 3.596 122.363 118.700 0.112 0.000 2.413 298 N HA 0.166 4.906 4.740 -0.000 0.000 0.266 298 N C -0.556 174.771 175.510 -0.305 0.000 1.238 298 N CA -0.456 52.551 53.050 -0.073 0.000 0.972 298 N CB 0.548 38.938 38.487 -0.162 0.000 1.210 298 N HN 0.526 nan 8.380 nan 0.000 0.547 299 H N -1.027 117.574 119.070 -0.781 0.000 2.487 299 H HA 0.480 5.036 4.556 -0.000 0.000 0.333 299 H C -0.906 174.212 175.328 -0.351 0.000 1.114 299 H CA -0.072 55.415 56.048 -0.935 0.000 1.310 299 H CB 0.706 29.716 29.762 -1.253 0.000 1.462 299 H HN 0.299 nan 8.280 nan 0.000 0.516 300 S N 3.133 118.215 115.700 -1.029 0.000 2.543 300 S HA 0.196 4.666 4.470 -0.000 0.000 0.273 300 S C 0.302 174.455 174.600 -0.744 0.000 1.152 300 S CA -0.880 56.871 58.200 -0.748 0.000 0.910 300 S CB 1.126 64.153 63.200 -0.288 0.000 1.105 300 S HN 0.870 nan 8.310 nan 0.000 0.465 301 K N 1.599 121.670 120.400 -0.548 0.000 2.147 301 K HA 0.015 4.335 4.320 -0.000 0.000 0.205 301 K C 0.407 176.900 176.600 -0.178 0.000 1.049 301 K CA 1.287 57.426 56.287 -0.247 0.000 0.936 301 K CB -0.097 32.332 32.500 -0.119 0.000 0.722 301 K HN 0.592 nan 8.250 nan 0.000 0.446 302 C N 1.349 120.519 119.300 -0.217 0.000 2.429 302 C HA 0.337 4.797 4.460 -0.000 0.000 0.310 302 C C 1.018 175.943 174.990 -0.109 0.000 1.446 302 C CA -1.424 57.511 59.018 -0.137 0.000 1.747 302 C CB -0.807 26.847 27.740 -0.143 0.000 2.865 302 C HN 0.401 nan 8.230 nan 0.000 0.554 303 G N 1.836 110.575 108.800 -0.102 0.000 2.489 303 G HA2 0.229 4.189 3.960 -0.000 0.000 0.271 303 G HA3 0.229 4.189 3.960 -0.000 0.000 0.271 303 G C 0.688 175.575 174.900 -0.022 0.000 1.427 303 G CA 0.017 45.080 45.100 -0.062 0.000 1.057 303 G HN 0.529 nan 8.290 nan 0.000 0.532 304 N N -2.435 116.261 118.700 -0.006 0.000 2.171 304 N HA 0.150 4.890 4.740 -0.000 0.000 0.212 304 N C -0.248 175.251 175.510 -0.019 0.000 1.184 304 N CA -0.330 52.714 53.050 -0.010 0.000 0.888 304 N CB 0.099 38.577 38.487 -0.015 0.000 1.038 304 N HN 0.290 nan 8.380 nan 0.000 0.517 305 C N 0.057 119.364 119.300 0.011 0.000 2.707 305 C HA 0.594 5.054 4.460 -0.000 0.000 0.313 305 C C -0.721 174.296 174.990 0.045 0.000 1.209 305 C CA -0.843 58.168 59.018 -0.010 0.000 1.635 305 C CB 1.941 29.660 27.740 -0.035 0.000 2.206 305 C HN 0.370 nan 8.230 nan 0.000 0.485 306 Q N 0.930 120.725 119.800 -0.008 0.000 2.337 306 Q HA 0.431 4.771 4.340 -0.000 0.000 0.270 306 Q C -1.006 174.962 176.000 -0.054 0.000 1.043 306 Q CA -0.054 55.761 55.803 0.020 0.000 0.794 306 Q CB 1.997 30.748 28.738 0.022 0.000 1.281 306 Q HN 0.818 nan 8.270 nan 0.000 0.446 307 T N 4.122 118.649 114.554 -0.044 0.000 2.869 307 T HA 0.367 4.717 4.350 -0.000 0.000 0.295 307 T C -0.481 174.164 174.700 -0.091 0.000 0.987 307 T CA -0.377 61.637 62.100 -0.143 0.000 1.109 307 T CB 0.593 69.366 68.868 -0.158 0.000 0.932 307 T HN 0.262 nan 8.240 nan 0.000 0.518 308 K N 1.996 122.320 120.400 -0.127 0.000 2.426 308 K HA 0.433 4.753 4.320 -0.000 0.000 0.251 308 K C -0.965 175.572 176.600 -0.106 0.000 0.941 308 K CA -1.087 55.160 56.287 -0.068 0.000 0.808 308 K CB 2.625 35.114 32.500 -0.019 0.000 1.265 308 K HN 0.358 nan 8.250 nan 0.000 0.432 309 L N 2.364 123.545 121.223 -0.070 0.000 2.319 309 L HA 0.246 4.586 4.340 -0.000 0.000 0.280 309 L C -0.778 176.116 176.870 0.040 0.000 1.099 309 L CA 0.359 55.140 54.840 -0.098 0.000 0.828 309 L CB -0.021 42.029 42.059 -0.015 0.000 1.150 309 L HN 0.620 nan 8.230 nan 0.000 0.442 310 H N 3.154 122.168 119.070 -0.094 0.000 2.840 310 H HA 0.410 4.966 4.556 -0.000 0.000 0.340 310 H C -1.514 173.816 175.328 0.003 0.000 1.004 310 H CA -0.652 55.385 56.048 -0.019 0.000 1.288 310 H CB 1.030 30.790 29.762 -0.002 0.000 1.607 310 H HN 0.698 nan 8.280 nan 0.000 0.522 311 D N 5.138 125.308 120.400 -0.382 0.000 2.232 311 D HA 0.227 4.867 4.640 -0.000 0.000 0.242 311 D C -0.490 175.644 176.300 -0.277 0.000 1.093 311 D CA -0.352 53.522 54.000 -0.210 0.000 0.845 311 D CB 0.812 41.592 40.800 -0.033 0.000 1.124 311 D HN 0.561 nan 8.370 nan 0.000 0.467 312 I N 2.905 123.441 120.570 -0.057 0.000 2.382 312 I HA 0.107 4.277 4.170 -0.000 0.000 0.285 312 I C 0.166 176.292 176.117 0.015 0.000 1.007 312 I CA -0.684 60.596 61.300 -0.034 0.000 1.142 312 I CB 1.440 39.440 38.000 -0.001 0.000 1.289 312 I HN 0.333 nan 8.210 nan 0.000 0.453 313 D N 5.522 125.922 120.400 0.000 0.000 2.686 313 D HA -0.205 4.435 4.640 -0.000 0.000 0.235 313 D C 1.129 177.449 176.300 0.033 0.000 1.160 313 D CA 1.682 55.692 54.000 0.016 0.000 0.645 313 D CB -0.685 40.124 40.800 0.017 0.000 1.039 313 D HN 1.124 nan 8.370 nan 0.000 0.423 314 G N -1.969 106.862 108.800 0.051 0.000 2.159 314 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.256 314 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.256 314 G C 0.305 175.242 174.900 0.062 0.000 0.977 314 G CA 0.262 45.421 45.100 0.098 0.000 0.652 314 G HN 0.910 nan 8.290 nan 0.000 0.531 315 V N 2.700 122.601 119.914 -0.021 0.000 2.384 315 V HA 0.557 4.677 4.120 -0.000 0.000 0.287 315 V C -1.636 174.267 176.094 -0.318 0.000 1.020 315 V CA -1.648 60.554 62.300 -0.162 0.000 0.850 315 V CB 2.017 33.783 31.823 -0.094 0.000 0.987 315 V HN 0.197 nan 8.190 nan 0.000 0.436 316 P HA 0.364 nan 4.420 nan 0.000 0.278 316 P C -1.011 175.906 177.300 -0.638 0.000 1.238 316 P CA -0.142 62.539 63.100 -0.699 0.000 0.794 316 P CB 0.902 32.004 31.700 -0.997 0.000 0.955 317 H N 1.374 120.254 119.070 -0.316 0.000 2.806 317 H HA 0.370 4.926 4.556 -0.000 0.000 0.367 317 H C -0.382 174.741 175.328 -0.342 0.000 1.136 317 H CA -0.788 55.119 56.048 -0.235 0.000 1.178 317 H CB 1.911 31.649 29.762 -0.041 0.000 1.718 317 H HN 0.282 nan 8.280 nan 0.000 0.540 318 L N 4.753 125.800 121.223 -0.293 0.000 2.264 318 L HA 0.410 4.750 4.340 -0.000 0.000 0.289 318 L C 0.310 177.075 176.870 -0.174 0.000 1.044 318 L CA -0.520 54.087 54.840 -0.389 0.000 0.807 318 L CB 0.584 42.260 42.059 -0.640 0.000 1.192 318 L HN 0.420 nan 8.230 nan 0.000 0.425 319 I N 0.936 121.407 120.570 -0.164 0.000 2.608 319 I HA 0.518 4.688 4.170 -0.000 0.000 0.295 319 I C -1.172 174.782 176.117 -0.272 0.000 1.049 319 I CA -1.070 60.138 61.300 -0.154 0.000 1.063 319 I CB 2.094 40.104 38.000 0.016 0.000 1.248 319 I HN 0.250 nan 8.210 nan 0.000 0.424 320 L N 6.450 127.433 121.223 -0.399 0.000 2.275 320 L HA 0.489 4.829 4.340 -0.000 0.000 0.288 320 L C -0.259 176.366 176.870 -0.409 0.000 1.046 320 L CA -0.223 54.387 54.840 -0.384 0.000 0.805 320 L CB 1.184 43.008 42.059 -0.391 0.000 1.193 320 L HN 0.446 nan 8.230 nan 0.000 0.426 321 I N 2.762 123.184 120.570 -0.246 0.000 2.474 321 I HA 0.472 4.642 4.170 -0.000 0.000 0.294 321 I C 0.465 176.505 176.117 -0.127 0.000 1.005 321 I CA -1.020 60.181 61.300 -0.165 0.000 1.113 321 I CB 1.681 39.636 38.000 -0.076 0.000 1.289 321 I HN 0.613 nan 8.210 nan 0.000 0.436 322 A N 4.000 126.758 122.820 -0.103 0.000 2.524 322 A HA 0.257 4.577 4.320 -0.000 0.000 0.250 322 A C 1.136 178.708 177.584 -0.020 0.000 1.078 322 A CA 0.271 52.269 52.037 -0.066 0.000 0.761 322 A CB -0.003 18.993 19.000 -0.007 0.000 1.012 322 A HN 0.868 nan 8.150 nan 0.000 0.500 323 S N 1.980 117.671 115.700 -0.015 0.000 2.558 323 S HA 0.203 4.673 4.470 -0.000 0.000 0.217 323 S C 0.636 175.243 174.600 0.010 0.000 0.975 323 S CA 0.305 58.506 58.200 0.001 0.000 0.912 323 S CB -0.252 62.951 63.200 0.005 0.000 0.776 323 S HN 0.998 nan 8.310 nan 0.000 0.526 324 R N -0.862 119.647 120.500 0.015 0.000 2.741 324 R HA 0.467 4.807 4.340 -0.000 0.000 0.274 324 R C -2.282 174.041 176.300 0.039 0.000 1.029 324 R CA -1.017 55.097 56.100 0.023 0.000 0.880 324 R CB -0.265 30.045 30.300 0.017 0.000 1.264 324 R HN -0.135 nan 8.270 nan 0.000 0.465 325 D N 0.933 121.360 120.400 0.045 0.000 2.455 325 D HA 0.215 4.855 4.640 -0.000 0.000 0.241 325 D C -0.172 176.169 176.300 0.069 0.000 1.138 325 D CA 0.504 54.542 54.000 0.063 0.000 0.877 325 D CB 0.577 41.407 40.800 0.049 0.000 1.187 325 D HN 0.312 nan 8.370 nan 0.000 0.451 326 I N 1.508 122.144 120.570 0.111 0.000 2.406 326 I HA 0.407 4.577 4.170 -0.000 0.000 0.290 326 I C 0.275 176.469 176.117 0.129 0.000 0.999 326 I CA -0.999 60.370 61.300 0.114 0.000 1.124 326 I CB 1.743 39.824 38.000 0.135 0.000 1.289 326 I HN 0.276 nan 8.210 nan 0.000 0.441 327 A N 4.786 127.657 122.820 0.086 0.000 2.316 327 A HA 0.758 5.078 4.320 -0.000 0.000 0.284 327 A C 0.403 178.037 177.584 0.084 0.000 1.115 327 A CA -0.457 51.623 52.037 0.070 0.000 0.812 327 A CB 0.703 19.729 19.000 0.044 0.000 1.064 327 A HN 0.851 nan 8.150 nan 0.000 0.489 328 A N 0.719 123.580 122.820 0.068 0.000 2.565 328 A HA 0.459 4.779 4.320 -0.000 0.000 0.237 328 A C 1.593 179.208 177.584 0.051 0.000 1.053 328 A CA 0.995 53.071 52.037 0.064 0.000 0.755 328 A CB -0.645 18.375 19.000 0.034 0.000 0.980 328 A HN 2.743 nan 8.150 nan 0.000 0.506 329 G N 1.135 109.967 108.800 0.053 0.000 2.234 329 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.235 329 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.235 329 G C 0.129 175.050 174.900 0.035 0.000 0.997 329 G CA 0.306 45.428 45.100 0.037 0.000 0.623 329 G HN 0.878 nan 8.290 nan 0.000 0.514 330 E N 1.281 121.507 120.200 0.044 0.000 2.392 330 E HA 0.299 4.649 4.350 -0.000 0.000 0.264 330 E C 0.320 176.936 176.600 0.027 0.000 1.024 330 E CA -0.156 56.264 56.400 0.033 0.000 0.903 330 E CB 0.824 30.546 29.700 0.036 0.000 0.963 330 E HN 0.493 nan 8.360 nan 0.000 0.432 331 E N 3.005 123.213 120.200 0.014 0.000 2.344 331 E HA 0.042 4.392 4.350 -0.000 0.000 0.270 331 E C -0.587 176.015 176.600 0.003 0.000 1.021 331 E CA -0.335 56.069 56.400 0.007 0.000 0.887 331 E CB 0.539 30.237 29.700 -0.004 0.000 0.997 331 E HN 0.332 nan 8.360 nan 0.000 0.429 332 L N 5.623 126.847 121.223 0.002 0.000 2.416 332 L HA 0.272 4.612 4.340 -0.000 0.000 0.272 332 L C -0.183 176.711 176.870 0.041 0.000 1.161 332 L CA 0.021 54.859 54.840 -0.003 0.000 0.845 332 L CB 0.194 42.234 42.059 -0.032 0.000 1.119 332 L HN 0.484 nan 8.230 nan 0.000 0.464 333 L N 4.247 125.504 121.223 0.056 0.000 2.513 333 L HA 0.505 4.845 4.340 -0.000 0.000 0.261 333 L C -1.095 175.848 176.870 0.122 0.000 0.945 333 L CA -0.763 54.099 54.840 0.037 0.000 0.848 333 L CB 2.061 44.087 42.059 -0.055 0.000 1.334 333 L HN 0.510 nan 8.230 nan 0.000 0.407 334 Y N -1.084 119.218 120.300 0.003 0.000 2.644 334 Y HA 0.627 5.177 4.550 -0.000 0.000 0.338 334 Y C -1.039 174.881 175.900 0.034 0.000 1.119 334 Y CA -1.353 56.767 58.100 0.032 0.000 1.060 334 Y CB 1.222 39.753 38.460 0.117 0.000 1.294 334 Y HN 0.449 nan 8.280 nan 0.000 0.472 335 D N 1.019 121.509 120.400 0.149 0.000 2.336 335 D HA 0.084 4.724 4.640 -0.000 0.000 0.249 335 D C 0.217 176.753 176.300 0.394 0.000 1.213 335 D CA 0.060 54.139 54.000 0.133 0.000 0.870 335 D CB 0.309 41.198 40.800 0.147 0.000 1.076 335 D HN 0.588 nan 8.370 nan 0.000 0.483 336 Y N 2.789 123.229 120.300 0.233 0.000 2.403 336 Y HA 0.003 4.553 4.550 -0.000 0.000 0.291 336 Y C 2.355 178.259 175.900 0.006 0.000 1.143 336 Y CA 1.091 59.190 58.100 -0.001 0.000 1.257 336 Y CB -0.516 37.882 38.460 -0.103 0.000 0.984 336 Y HN 0.728 nan 8.280 nan 0.000 0.550 337 G N -0.473 108.468 108.800 0.235 0.000 2.205 337 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.261 337 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.261 337 G C 0.085 175.023 174.900 0.063 0.000 0.980 337 G CA 0.332 45.519 45.100 0.146 0.000 0.632 337 G HN 0.382 nan 8.290 nan 0.000 0.533 338 D N 0.368 120.776 120.400 0.012 0.000 2.365 338 D HA 0.449 5.089 4.640 -0.000 0.000 0.237 338 D C 1.457 177.710 176.300 -0.078 0.000 1.190 338 D CA -0.417 53.556 54.000 -0.045 0.000 0.867 338 D CB 0.226 40.977 40.800 -0.082 0.000 1.050 338 D HN 0.446 nan 8.370 nan 0.000 0.491 339 R N 1.468 121.939 120.500 -0.048 0.000 2.397 339 R HA 0.097 4.437 4.340 -0.000 0.000 0.241 339 R C 0.770 177.035 176.300 -0.058 0.000 0.914 339 R CA -0.298 55.771 56.100 -0.052 0.000 1.071 339 R CB 0.334 30.622 30.300 -0.019 0.000 1.116 339 R HN 0.381 nan 8.270 nan 0.000 0.524 340 S N 0.681 116.344 115.700 -0.062 0.000 2.560 340 S HA -0.004 4.466 4.470 -0.000 0.000 0.284 340 S C 1.124 175.687 174.600 -0.061 0.000 1.327 340 S CA -0.413 57.754 58.200 -0.055 0.000 1.055 340 S CB 1.766 64.934 63.200 -0.053 0.000 0.868 340 S HN 0.214 nan 8.310 nan 0.000 0.506 341 K N 2.221 122.590 120.400 -0.051 0.000 2.044 341 K HA -0.185 4.135 4.320 -0.000 0.000 0.210 341 K C 2.236 178.801 176.600 -0.057 0.000 1.049 341 K CA 1.527 57.783 56.287 -0.052 0.000 0.927 341 K CB -0.851 31.625 32.500 -0.041 0.000 0.713 341 K HN 0.833 nan 8.250 nan 0.000 0.443 342 A N 0.348 123.140 122.820 -0.047 0.000 1.933 342 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 342 A C 2.168 179.729 177.584 -0.038 0.000 1.175 342 A CA 2.018 54.031 52.037 -0.041 0.000 0.628 342 A CB -0.547 18.436 19.000 -0.028 0.000 0.814 342 A HN 0.366 nan 8.150 nan 0.000 0.444 343 S N -0.031 115.645 115.700 -0.040 0.000 2.355 343 S HA -0.124 4.345 4.470 -0.000 0.000 0.222 343 S C 1.904 176.449 174.600 -0.091 0.000 1.031 343 S CA 1.422 59.610 58.200 -0.021 0.000 0.993 343 S CB -0.596 62.556 63.200 -0.080 0.000 0.859 343 S HN 0.765 nan 8.310 nan 0.000 0.453 344 I N 0.031 120.514 120.570 -0.144 0.000 2.546 344 I HA -0.012 4.158 4.170 -0.000 0.000 0.255 344 I C 1.831 177.840 176.117 -0.179 0.000 1.163 344 I CA 1.391 62.571 61.300 -0.202 0.000 1.457 344 I CB -0.409 37.494 38.000 -0.161 0.000 1.092 344 I HN 0.172 nan 8.210 nan 0.000 0.434 345 E N 1.828 121.948 120.200 -0.133 0.000 2.158 345 E HA -0.015 4.335 4.350 -0.000 0.000 0.191 345 E C 2.340 178.840 176.600 -0.167 0.000 0.982 345 E CA 1.057 57.382 56.400 -0.124 0.000 0.823 345 E CB 0.038 29.685 29.700 -0.088 0.000 0.766 345 E HN 0.684 nan 8.360 nan 0.000 0.468 346 A N 0.811 123.503 122.820 -0.213 0.000 2.081 346 A HA -0.034 4.286 4.320 -0.000 0.000 0.214 346 A C 0.713 177.879 177.584 -0.697 0.000 1.158 346 A CA 0.503 52.307 52.037 -0.388 0.000 0.724 346 A CB 0.108 18.888 19.000 -0.367 0.000 0.826 346 A HN 0.178 nan 8.150 nan 0.000 0.463 347 H N -1.254 117.633 119.070 -0.306 0.000 2.429 347 H HA 0.205 4.761 4.556 -0.000 0.000 0.231 347 H C -2.369 172.428 175.328 -0.884 0.000 1.416 347 H CA -1.422 54.260 56.048 -0.609 0.000 1.443 347 H CB 0.742 30.027 29.762 -0.796 0.000 1.591 347 H HN 0.220 nan 8.280 nan 0.000 0.507 348 P HA -0.144 nan 4.420 nan 0.000 0.222 348 P C 1.877 179.052 177.300 -0.209 0.000 1.147 348 P CA 0.882 63.828 63.100 -0.258 0.000 0.790 348 P CB -0.124 31.518 31.700 -0.097 0.000 0.780 349 W N -0.692 120.610 121.300 0.002 0.000 2.468 349 W HA -0.055 4.605 4.660 0.000 0.000 0.262 349 W C 1.005 177.536 176.519 0.021 0.000 1.241 349 W CA 0.225 57.577 57.345 0.011 0.000 1.232 349 W CB -1.716 27.735 29.460 -0.016 0.000 1.124 349 W HN -0.048 nan 8.180 nan 0.000 0.597 350 L N 1.389 122.259 121.223 -0.589 0.000 2.353 350 L HA -0.145 4.195 4.340 -0.000 0.000 0.220 350 L C 2.408 179.192 176.870 -0.143 0.000 1.133 350 L CA 1.394 55.864 54.840 -0.616 0.000 0.798 350 L CB -0.452 41.133 42.059 -0.791 0.000 0.922 350 L HN -0.067 nan 8.230 nan 0.000 0.445 351 K N -1.568 118.806 120.400 -0.044 0.000 2.432 351 K HA -0.062 4.258 4.320 -0.000 0.000 0.196 351 K C 0.646 177.328 176.600 0.137 0.000 1.038 351 K CA 0.094 56.401 56.287 0.034 0.000 0.986 351 K CB -0.033 32.470 32.500 0.005 0.000 0.782 351 K HN 0.288 nan 8.250 nan 0.000 0.485 352 H N 0.000 119.147 119.070 0.129 0.000 2.539 352 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 352 H CA 0.000 56.108 56.048 0.100 0.000 1.023 352 H CB 0.000 29.828 29.762 0.109 0.000 1.292 352 H HN 0.000 nan 8.280 nan 0.000 0.496