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 3f9x_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 0.000 176.302 176.300 0.003 0.000 0.893 192 R CA 0.000 56.101 56.100 0.002 0.000 0.921 192 R CB 0.000 30.302 30.300 0.003 0.000 0.687 193 K N 1.894 122.296 120.400 0.003 0.000 2.322 193 K HA 0.402 4.722 4.320 -0.000 0.000 0.283 193 K C 0.531 177.134 176.600 0.005 0.000 1.042 193 K CA 0.309 56.598 56.287 0.004 0.000 0.958 193 K CB 1.360 33.862 32.500 0.004 0.000 0.984 193 K HN 0.838 nan 8.250 nan 0.000 0.473 194 S N 1.661 117.364 115.700 0.005 0.000 2.614 194 S HA 0.066 4.536 4.470 -0.000 0.000 0.265 194 S C 1.161 175.766 174.600 0.008 0.000 1.303 194 S CA -0.603 57.600 58.200 0.006 0.000 1.000 194 S CB 1.452 64.655 63.200 0.006 0.000 0.935 194 S HN 0.723 nan 8.310 nan 0.000 0.551 195 K N 0.756 121.161 120.400 0.009 0.000 2.063 195 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 195 K C 2.245 178.852 176.600 0.012 0.000 1.048 195 K CA 1.376 57.670 56.287 0.011 0.000 0.928 195 K CB -0.916 31.592 32.500 0.012 0.000 0.713 195 K HN 0.777 nan 8.250 nan 0.000 0.442 196 A N 1.369 124.195 122.820 0.010 0.000 1.883 196 A HA -0.235 4.084 4.320 -0.000 0.000 0.217 196 A C 1.887 179.477 177.584 0.010 0.000 1.186 196 A CA 1.974 54.017 52.037 0.010 0.000 0.624 196 A CB -0.573 18.432 19.000 0.008 0.000 0.822 196 A HN 0.484 nan 8.150 nan 0.000 0.444 197 E N -0.226 119.978 120.200 0.008 0.000 2.051 197 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 197 E C 1.977 178.582 176.600 0.008 0.000 0.991 197 E CA 1.301 57.704 56.400 0.006 0.000 0.799 197 E CB -0.310 29.393 29.700 0.004 0.000 0.748 197 E HN 0.625 nan 8.360 nan 0.000 0.449 198 L N 0.793 122.022 121.223 0.009 0.000 2.046 198 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 198 L C 2.660 179.540 176.870 0.016 0.000 1.077 198 L CA 0.987 55.834 54.840 0.012 0.000 0.747 198 L CB -0.374 41.693 42.059 0.013 0.000 0.896 198 L HN 0.176 nan 8.230 nan 0.000 0.432 199 Q N -0.252 119.559 119.800 0.018 0.000 2.046 199 Q HA -0.168 4.172 4.340 -0.000 0.000 0.200 199 Q C 2.561 178.576 176.000 0.026 0.000 0.975 199 Q CA 2.012 57.830 55.803 0.025 0.000 0.836 199 Q CB -0.327 28.426 28.738 0.025 0.000 0.896 199 Q HN 0.637 nan 8.270 nan 0.000 0.428 200 S N 0.358 116.069 115.700 0.018 0.000 2.368 200 S HA -0.139 4.331 4.470 -0.000 0.000 0.224 200 S C 1.749 176.355 174.600 0.010 0.000 1.029 200 S CA 1.144 59.353 58.200 0.015 0.000 0.988 200 S CB -0.237 62.968 63.200 0.009 0.000 0.838 200 S HN 0.334 nan 8.310 nan 0.000 0.462 201 E N 1.039 121.242 120.200 0.006 0.000 2.110 201 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 201 E C 2.138 178.736 176.600 -0.004 0.000 0.988 201 E CA 1.314 57.713 56.400 -0.002 0.000 0.804 201 E CB -0.182 29.517 29.700 -0.002 0.000 0.745 201 E HN 0.746 nan 8.360 nan 0.000 0.458 202 E N 1.548 121.753 120.200 0.008 0.000 2.038 202 E HA -0.247 4.103 4.350 -0.000 0.000 0.195 202 E C 2.053 178.657 176.600 0.007 0.000 1.000 202 E CA 1.637 58.044 56.400 0.012 0.000 0.803 202 E CB -0.100 29.618 29.700 0.029 0.000 0.750 202 E HN 0.088 nan 8.360 nan 0.000 0.448 203 R N 0.415 120.937 120.500 0.037 0.000 2.096 203 R HA -0.169 4.170 4.340 -0.000 0.000 0.235 203 R C 2.405 178.710 176.300 0.008 0.000 1.127 203 R CA 1.858 58.002 56.100 0.073 0.000 0.968 203 R CB -0.253 30.108 30.300 0.103 0.000 0.861 203 R HN 0.144 nan 8.270 nan 0.000 0.440 204 K N 0.312 120.704 120.400 -0.013 0.000 2.057 204 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 204 K C 2.181 178.730 176.600 -0.085 0.000 1.049 204 K CA 1.452 57.715 56.287 -0.039 0.000 0.931 204 K CB -0.011 32.471 32.500 -0.029 0.000 0.714 204 K HN 0.188 nan 8.250 nan 0.000 0.440 205 R N 0.382 120.829 120.500 -0.087 0.000 2.080 205 R HA -0.128 4.212 4.340 -0.000 0.000 0.236 205 R C 2.413 178.564 176.300 -0.249 0.000 1.137 205 R CA 1.949 57.973 56.100 -0.127 0.000 0.943 205 R CB -0.481 29.772 30.300 -0.078 0.000 0.846 205 R HN 0.269 nan 8.270 nan 0.000 0.431 206 I N 0.964 121.372 120.570 -0.270 0.000 2.179 206 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 206 I C 1.690 177.501 176.117 -0.511 0.000 1.088 206 I CA 1.353 62.355 61.300 -0.496 0.000 1.357 206 I CB -0.375 37.344 38.000 -0.468 0.000 1.051 206 I HN 0.105 nan 8.210 nan 0.000 0.409 207 D N 0.752 120.992 120.400 -0.267 0.000 2.117 207 D HA -0.170 4.470 4.640 -0.000 0.000 0.197 207 D C 2.125 178.293 176.300 -0.220 0.000 0.987 207 D CA 1.177 55.062 54.000 -0.190 0.000 0.829 207 D CB -0.241 40.522 40.800 -0.062 0.000 0.961 207 D HN 0.420 nan 8.370 nan 0.000 0.460 208 E N 0.010 120.086 120.200 -0.208 0.000 2.106 208 E HA -0.090 4.259 4.350 -0.000 0.000 0.192 208 E C 2.266 178.726 176.600 -0.234 0.000 0.984 208 E CA 0.402 56.696 56.400 -0.178 0.000 0.806 208 E CB -0.032 29.587 29.700 -0.135 0.000 0.750 208 E HN 0.266 nan 8.360 nan 0.000 0.458 209 L N 0.584 121.573 121.223 -0.390 0.000 2.072 209 L HA -0.142 4.197 4.340 -0.000 0.000 0.205 209 L C 2.385 179.022 176.870 -0.388 0.000 1.079 209 L CA 0.774 55.334 54.840 -0.467 0.000 0.752 209 L CB -0.229 41.308 42.059 -0.869 0.000 0.906 209 L HN 0.144 nan 8.230 nan 0.000 0.436 210 I N -0.303 119.996 120.570 -0.451 0.000 2.142 210 I HA -0.297 3.873 4.170 -0.000 0.000 0.240 210 I C 2.440 178.483 176.117 -0.124 0.000 1.078 210 I CA 1.542 62.714 61.300 -0.213 0.000 1.343 210 I CB -0.251 37.573 38.000 -0.295 0.000 1.046 210 I HN 0.293 nan 8.210 nan 0.000 0.405 211 E N 0.315 120.429 120.200 -0.144 0.000 2.107 211 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 211 E C 2.290 178.851 176.600 -0.065 0.000 0.982 211 E CA 1.522 57.875 56.400 -0.079 0.000 0.809 211 E CB -0.020 29.635 29.700 -0.075 0.000 0.756 211 E HN 0.525 nan 8.360 nan 0.000 0.459 212 S N -0.343 115.306 115.700 -0.086 0.000 2.406 212 S HA 0.001 4.470 4.470 -0.000 0.000 0.228 212 S C 1.834 176.395 174.600 -0.065 0.000 1.020 212 S CA 0.732 58.892 58.200 -0.068 0.000 0.965 212 S CB -0.133 63.024 63.200 -0.071 0.000 0.798 212 S HN 0.342 nan 8.310 nan 0.000 0.488 213 G N 1.685 110.443 108.800 -0.069 0.000 2.203 213 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.263 213 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.263 213 G C 0.813 175.684 174.900 -0.049 0.000 1.012 213 G CA 0.602 45.658 45.100 -0.074 0.000 0.749 213 G HN 0.452 nan 8.290 nan 0.000 0.512 214 K N 0.318 120.703 120.400 -0.025 0.000 2.217 214 K HA 0.055 4.375 4.320 -0.000 0.000 0.202 214 K C 1.261 177.871 176.600 0.016 0.000 1.051 214 K CA 0.891 57.171 56.287 -0.011 0.000 0.952 214 K CB -0.140 32.352 32.500 -0.012 0.000 0.736 214 K HN 0.781 nan 8.250 nan 0.000 0.453 215 E N 1.412 121.644 120.200 0.054 0.000 2.271 215 E HA -0.196 4.154 4.350 -0.000 0.000 0.223 215 E C -0.879 175.775 176.600 0.091 0.000 1.223 215 E CA 0.353 56.807 56.400 0.089 0.000 0.704 215 E CB -1.496 28.234 29.700 0.049 0.000 1.194 215 E HN 0.411 nan 8.360 nan 0.000 0.375 216 E N -0.383 119.874 120.200 0.094 0.000 2.366 216 E HA 0.282 4.632 4.350 -0.000 0.000 0.266 216 E C 1.216 177.891 176.600 0.124 0.000 1.051 216 E CA 0.587 57.032 56.400 0.075 0.000 0.884 216 E CB 0.943 30.663 29.700 0.034 0.000 1.006 216 E HN 0.463 nan 8.360 nan 0.000 0.417 217 G N 1.915 110.767 108.800 0.087 0.000 2.131 217 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.223 217 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.223 217 G C -0.068 174.962 174.900 0.215 0.000 0.990 217 G CA 0.060 45.220 45.100 0.100 0.000 0.671 217 G HN 0.363 nan 8.290 nan 0.000 0.521 218 M N -0.596 119.097 119.600 0.155 0.000 2.531 218 M HA 0.597 5.077 4.480 -0.000 0.000 0.286 218 M C -0.392 175.952 176.300 0.074 0.000 1.232 218 M CA -0.868 54.510 55.300 0.129 0.000 0.877 218 M CB 2.695 35.363 32.600 0.113 0.000 1.726 218 M HN 0.299 nan 8.290 nan 0.000 0.463 219 K N 1.057 121.492 120.400 0.059 0.000 2.512 219 K HA 0.745 5.065 4.320 -0.000 0.000 0.263 219 K C -1.556 175.064 176.600 0.033 0.000 0.966 219 K CA -0.861 55.449 56.287 0.039 0.000 0.851 219 K CB 1.960 34.479 32.500 0.032 0.000 1.395 219 K HN 0.632 nan 8.250 nan 0.000 0.440 220 I N 1.536 122.120 120.570 0.024 0.000 2.474 220 I HA 0.176 4.346 4.170 -0.000 0.000 0.287 220 I C -0.318 175.809 176.117 0.017 0.000 1.048 220 I CA -0.095 61.218 61.300 0.021 0.000 1.383 220 I CB 1.010 39.020 38.000 0.016 0.000 1.412 220 I HN 0.668 nan 8.210 nan 0.000 0.531 221 D N 5.147 125.556 120.400 0.015 0.000 2.477 221 D HA 0.436 5.076 4.640 -0.000 0.000 0.234 221 D C -1.198 175.104 176.300 0.003 0.000 1.048 221 D CA -0.482 53.523 54.000 0.009 0.000 0.959 221 D CB 1.876 42.681 40.800 0.009 0.000 1.408 221 D HN 0.081 nan 8.370 nan 0.000 0.496 222 L N 2.378 123.600 121.223 -0.001 0.000 2.265 222 L HA 0.389 4.729 4.340 -0.000 0.000 0.288 222 L C -0.410 176.452 176.870 -0.014 0.000 1.058 222 L CA -0.494 54.342 54.840 -0.007 0.000 0.809 222 L CB 0.728 42.783 42.059 -0.006 0.000 1.179 222 L HN 0.378 nan 8.230 nan 0.000 0.429 223 I N 2.804 123.359 120.570 -0.025 0.000 2.362 223 I HA 0.182 4.352 4.170 -0.000 0.000 0.289 223 I C 0.251 176.341 176.117 -0.045 0.000 0.994 223 I CA -0.864 60.415 61.300 -0.035 0.000 1.158 223 I CB 1.530 39.502 38.000 -0.045 0.000 1.315 223 I HN 0.450 nan 8.210 nan 0.000 0.451 224 D N 4.805 125.181 120.400 -0.040 0.000 2.487 224 D HA 0.242 4.882 4.640 -0.000 0.000 0.243 224 D C 1.336 177.601 176.300 -0.058 0.000 1.154 224 D CA 1.653 55.629 54.000 -0.040 0.000 0.876 224 D CB 0.703 41.483 40.800 -0.032 0.000 1.161 224 D HN 0.899 nan 8.370 nan 0.000 0.478 225 G N 3.857 112.622 108.800 -0.058 0.000 2.184 225 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.264 225 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.264 225 G C 1.004 175.826 174.900 -0.130 0.000 0.975 225 G CA 0.762 45.818 45.100 -0.073 0.000 0.642 225 G HN 0.592 nan 8.290 nan 0.000 0.536 226 K N -0.418 119.899 120.400 -0.138 0.000 2.425 226 K HA 0.472 4.792 4.320 -0.000 0.000 0.201 226 K C 1.565 178.077 176.600 -0.146 0.000 1.128 226 K CA 0.513 56.676 56.287 -0.207 0.000 1.000 226 K CB 1.254 33.630 32.500 -0.207 0.000 0.961 226 K HN 1.365 nan 8.250 nan 0.000 0.555 227 G N 2.299 111.051 108.800 -0.080 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 -0.901 173.983 174.900 -0.027 0.000 1.179 227 G CA -0.597 44.479 45.100 -0.041 0.000 0.944 227 G HN 0.179 nan 8.290 nan 0.000 0.580 228 R N 0.488 120.986 120.500 -0.003 0.000 2.582 228 R HA 0.548 4.888 4.340 -0.000 0.000 0.271 228 R C 0.705 177.008 176.300 0.005 0.000 1.078 228 R CA 0.460 56.564 56.100 0.008 0.000 1.127 228 R CB 0.838 31.154 30.300 0.028 0.000 1.038 228 R HN 1.170 nan 8.270 nan 0.000 0.500 229 G N -0.170 108.636 108.800 0.010 0.000 2.727 229 G HA2 0.513 4.473 3.960 -0.000 0.000 0.289 229 G HA3 0.513 4.473 3.960 -0.000 0.000 0.289 229 G C -1.600 173.318 174.900 0.030 0.000 1.418 229 G CA -0.554 44.558 45.100 0.019 0.000 0.818 229 G HN 0.343 nan 8.290 nan 0.000 0.486 230 V N 1.142 121.079 119.914 0.039 0.000 2.487 230 V HA 0.487 4.607 4.120 -0.000 0.000 0.298 230 V C -0.560 175.555 176.094 0.034 0.000 1.028 230 V CA -0.776 61.547 62.300 0.039 0.000 0.860 230 V CB 1.479 33.330 31.823 0.047 0.000 0.991 230 V HN 0.534 nan 8.190 nan 0.000 0.427 231 I N 3.451 124.044 120.570 0.039 0.000 2.412 231 I HA 0.556 4.726 4.170 -0.000 0.000 0.296 231 I C 0.698 176.860 176.117 0.075 0.000 0.987 231 I CA -0.504 60.823 61.300 0.046 0.000 1.180 231 I CB 1.735 39.758 38.000 0.038 0.000 1.340 231 I HN 0.719 nan 8.210 nan 0.000 0.455 232 A N 4.069 126.949 122.820 0.099 0.000 2.454 232 A HA 0.371 4.691 4.320 -0.000 0.000 0.260 232 A C 1.042 178.712 177.584 0.143 0.000 1.106 232 A CA 0.018 52.170 52.037 0.193 0.000 0.780 232 A CB -0.117 19.039 19.000 0.259 0.000 1.044 232 A HN 0.873 nan 8.150 nan 0.000 0.498 233 T N -0.845 113.790 114.554 0.135 0.000 3.069 233 T HA 0.266 4.616 4.350 -0.000 0.000 0.252 233 T C 0.354 175.070 174.700 0.026 0.000 1.053 233 T CA 0.312 62.451 62.100 0.066 0.000 0.964 233 T CB -0.496 68.401 68.868 0.048 0.000 1.005 233 T HN 0.843 nan 8.240 nan 0.000 0.532 234 K N 0.229 120.636 120.400 0.011 0.000 2.480 234 K HA 0.503 4.823 4.320 -0.000 0.000 0.258 234 K C -1.131 175.414 176.600 -0.093 0.000 0.990 234 K CA -1.086 55.142 56.287 -0.098 0.000 0.857 234 K CB 1.459 33.820 32.500 -0.232 0.000 1.384 234 K HN -0.011 nan 8.250 nan 0.000 0.446 235 Q N 0.679 120.412 119.800 -0.111 0.000 2.392 235 Q HA 0.209 4.549 4.340 -0.000 0.000 0.262 235 Q C -1.134 174.746 176.000 -0.200 0.000 1.003 235 Q CA 0.203 55.977 55.803 -0.048 0.000 0.888 235 Q CB 0.421 29.138 28.738 -0.035 0.000 1.260 235 Q HN 0.355 nan 8.270 nan 0.000 0.435 236 F N -0.107 119.850 119.950 0.012 0.000 2.532 236 F HA 0.329 4.856 4.527 -0.000 0.000 0.321 236 F C 0.233 176.040 175.800 0.012 0.000 1.089 236 F CA -0.761 57.247 58.000 0.014 0.000 0.926 236 F CB 2.017 41.024 39.000 0.011 0.000 1.168 236 F HN 0.363 nan 8.300 nan 0.000 0.459 237 S N 1.387 117.192 115.700 0.175 0.000 2.616 237 S HA 0.379 4.849 4.470 -0.000 0.000 0.277 237 S C -0.134 174.532 174.600 0.109 0.000 1.234 237 S CA -0.867 57.398 58.200 0.109 0.000 1.028 237 S CB 1.165 64.404 63.200 0.066 0.000 0.988 237 S HN 0.583 nan 8.310 nan 0.000 0.522 238 R N 0.501 121.044 120.500 0.073 0.000 2.494 238 R HA 0.173 4.513 4.340 -0.000 0.000 0.291 238 R C 1.283 177.616 176.300 0.055 0.000 0.953 238 R CA 1.455 57.587 56.100 0.054 0.000 1.098 238 R CB -0.578 29.745 30.300 0.039 0.000 0.911 238 R HN 1.028 nan 8.270 nan 0.000 0.407 239 G N 3.040 111.868 108.800 0.047 0.000 2.241 239 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.244 239 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.244 239 G C -0.319 174.623 174.900 0.069 0.000 0.998 239 G CA 0.236 45.364 45.100 0.048 0.000 0.621 239 G HN 0.684 nan 8.290 nan 0.000 0.519 240 D N 0.144 120.607 120.400 0.105 0.000 2.414 240 D HA 0.402 5.042 4.640 -0.000 0.000 0.242 240 D C 0.571 176.970 176.300 0.164 0.000 1.129 240 D CA -0.383 53.718 54.000 0.168 0.000 0.885 240 D CB 0.373 41.337 40.800 0.273 0.000 1.198 240 D HN 0.185 nan 8.370 nan 0.000 0.437 241 F N 2.153 122.125 119.950 0.036 0.000 2.608 241 F HA -0.036 4.491 4.527 -0.000 0.000 0.380 241 F C 0.894 176.721 175.800 0.045 0.000 1.083 241 F CA 0.136 58.133 58.000 -0.005 0.000 1.266 241 F CB 0.507 39.486 39.000 -0.034 0.000 1.076 241 F HN 0.083 nan 8.300 nan 0.000 0.574 242 V N 5.705 125.291 119.914 -0.546 0.000 2.602 242 V HA 0.233 4.353 4.120 -0.000 0.000 0.235 242 V C 0.020 175.802 176.094 -0.520 0.000 1.087 242 V CA 0.708 62.702 62.300 -0.510 0.000 1.117 242 V CB 0.593 32.023 31.823 -0.654 0.000 0.820 242 V HN 0.625 nan 8.190 nan 0.000 0.490 243 V N -0.560 118.822 119.914 -0.886 0.000 3.167 243 V HA 0.368 4.487 4.120 -0.000 0.000 0.293 243 V C -1.441 174.348 176.094 -0.508 0.000 1.379 243 V CA -0.767 61.237 62.300 -0.495 0.000 1.019 243 V CB 2.220 33.938 31.823 -0.175 0.000 1.115 243 V HN 0.537 nan 8.190 nan 0.000 0.442 244 E N 2.511 122.678 120.200 -0.055 0.000 2.366 244 E HA 0.220 4.570 4.350 -0.000 0.000 0.266 244 E C -1.402 175.224 176.600 0.044 0.000 1.051 244 E CA -0.436 55.997 56.400 0.055 0.000 0.884 244 E CB 0.877 30.725 29.700 0.247 0.000 1.006 244 E HN 0.650 nan 8.360 nan 0.000 0.417 245 Y N 5.264 125.527 120.300 -0.062 0.000 2.613 245 Y HA 0.058 4.608 4.550 -0.000 0.000 0.354 245 Y C -0.671 175.260 175.900 0.053 0.000 1.063 245 Y CA -0.066 58.030 58.100 -0.008 0.000 1.384 245 Y CB -0.108 38.311 38.460 -0.068 0.000 1.199 245 Y HN 0.452 nan 8.280 nan 0.000 0.517 246 H N 4.479 123.398 119.070 -0.251 0.000 2.459 246 H HA 0.648 5.204 4.556 -0.000 0.000 0.332 246 H C -0.174 175.056 175.328 -0.163 0.000 1.094 246 H CA 0.331 56.312 56.048 -0.111 0.000 1.224 246 H CB 1.389 31.116 29.762 -0.059 0.000 1.449 246 H HN 0.882 nan 8.280 nan 0.000 0.484 247 G N 3.462 112.079 108.800 -0.305 0.000 2.510 247 G HA2 0.018 3.978 3.960 -0.000 0.000 0.277 247 G HA3 0.018 3.978 3.960 -0.000 0.000 0.277 247 G C -1.442 173.357 174.900 -0.168 0.000 1.223 247 G CA -0.664 44.354 45.100 -0.137 0.000 0.887 247 G HN 0.486 nan 8.290 nan 0.000 0.485 248 D N 1.013 121.385 120.400 -0.047 0.000 2.316 248 D HA 0.430 5.069 4.640 -0.000 0.000 0.245 248 D C -0.195 176.099 176.300 -0.010 0.000 1.171 248 D CA -0.146 53.836 54.000 -0.030 0.000 0.856 248 D CB 1.879 42.691 40.800 0.020 0.000 1.090 248 D HN 0.281 nan 8.370 nan 0.000 0.476 249 L N 4.871 126.070 121.223 -0.039 0.000 2.315 249 L HA 0.352 4.692 4.340 -0.000 0.000 0.283 249 L C -0.335 176.552 176.870 0.028 0.000 1.089 249 L CA -0.007 54.830 54.840 -0.005 0.000 0.833 249 L CB -0.154 41.859 42.059 -0.078 0.000 1.170 249 L HN 0.343 nan 8.230 nan 0.000 0.442 250 I N 1.270 121.882 120.570 0.071 0.000 3.042 250 I HA 0.754 4.924 4.170 -0.000 0.000 0.310 250 I C -0.724 175.482 176.117 0.147 0.000 1.117 250 I CA -0.973 60.377 61.300 0.083 0.000 1.003 250 I CB 2.127 40.155 38.000 0.047 0.000 1.228 250 I HN 0.597 nan 8.210 nan 0.000 0.443 251 E N 2.980 123.255 120.200 0.124 0.000 2.330 251 E HA 0.350 4.699 4.350 -0.000 0.000 0.256 251 E C 0.608 177.184 176.600 -0.040 0.000 1.146 251 E CA -0.606 55.812 56.400 0.031 0.000 0.945 251 E CB 1.460 31.175 29.700 0.026 0.000 1.182 251 E HN 0.771 nan 8.360 nan 0.000 0.480 252 I N 0.030 120.530 120.570 -0.116 0.000 2.315 252 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 252 I C 1.778 177.891 176.117 -0.007 0.000 1.117 252 I CA 2.076 63.348 61.300 -0.046 0.000 1.404 252 I CB -0.185 37.759 38.000 -0.093 0.000 1.071 252 I HN 0.835 nan 8.210 nan 0.000 0.419 253 T N -2.592 111.948 114.554 -0.024 0.000 2.777 253 T HA -0.220 4.130 4.350 -0.000 0.000 0.266 253 T C 1.669 176.366 174.700 -0.004 0.000 1.040 253 T CA 1.555 63.647 62.100 -0.013 0.000 1.141 253 T CB -0.484 68.374 68.868 -0.018 0.000 0.868 253 T HN 0.347 nan 8.240 nan 0.000 0.444 254 D N 1.838 122.238 120.400 -0.000 0.000 2.144 254 D HA 0.059 4.699 4.640 -0.000 0.000 0.199 254 D C 2.368 178.667 176.300 -0.001 0.000 0.984 254 D CA 1.335 55.334 54.000 -0.003 0.000 0.834 254 D CB -0.624 40.180 40.800 0.006 0.000 0.955 254 D HN 0.515 nan 8.370 nan 0.000 0.465 255 A N 0.559 123.394 122.820 0.027 0.000 1.883 255 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 255 A C 2.142 179.775 177.584 0.081 0.000 1.186 255 A CA 1.725 53.800 52.037 0.063 0.000 0.624 255 A CB -0.500 18.570 19.000 0.117 0.000 0.822 255 A HN 0.228 nan 8.150 nan 0.000 0.444 256 K N -0.559 119.882 120.400 0.068 0.000 2.097 256 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 256 K C 2.010 178.605 176.600 -0.007 0.000 1.049 256 K CA 1.346 57.658 56.287 0.040 0.000 0.933 256 K CB -0.097 32.413 32.500 0.017 0.000 0.717 256 K HN 0.171 nan 8.250 nan 0.000 0.442 257 K N 0.972 121.354 120.400 -0.030 0.000 2.057 257 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 257 K C 2.056 178.576 176.600 -0.133 0.000 1.050 257 K CA 1.264 57.515 56.287 -0.061 0.000 0.935 257 K CB -0.265 32.205 32.500 -0.050 0.000 0.715 257 K HN 0.157 nan 8.250 nan 0.000 0.439 258 R N 0.916 121.305 120.500 -0.185 0.000 2.081 258 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 258 R C 2.238 178.178 176.300 -0.601 0.000 1.131 258 R CA 1.191 57.018 56.100 -0.454 0.000 0.960 258 R CB -0.174 29.892 30.300 -0.389 0.000 0.856 258 R HN 0.348 nan 8.270 nan 0.000 0.436 259 E N 0.513 120.591 120.200 -0.204 0.000 2.070 259 E HA -0.229 4.121 4.350 -0.000 0.000 0.197 259 E C 2.050 178.649 176.600 -0.002 0.000 1.004 259 E CA 1.432 57.836 56.400 0.007 0.000 0.805 259 E CB -0.148 29.620 29.700 0.112 0.000 0.744 259 E HN 0.365 nan 8.360 nan 0.000 0.451 260 A N 1.135 123.932 122.820 -0.040 0.000 1.933 260 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 260 A C 2.241 179.813 177.584 -0.021 0.000 1.175 260 A CA 1.057 53.084 52.037 -0.016 0.000 0.628 260 A CB -0.566 18.420 19.000 -0.023 0.000 0.814 260 A HN 0.123 nan 8.150 nan 0.000 0.444 261 L N -2.011 119.155 121.223 -0.095 0.000 2.027 261 L HA -0.165 4.175 4.340 -0.000 0.000 0.206 261 L C 2.566 179.471 176.870 0.057 0.000 1.074 261 L CA 1.190 55.991 54.840 -0.064 0.000 0.745 261 L CB -0.758 41.213 42.059 -0.147 0.000 0.898 261 L HN 0.407 nan 8.230 nan 0.000 0.433 262 Y N 0.293 120.629 120.300 0.059 0.000 2.207 262 Y HA -0.180 4.370 4.550 -0.000 0.000 0.287 262 Y C 2.649 178.590 175.900 0.068 0.000 1.156 262 Y CA 0.520 58.663 58.100 0.071 0.000 1.182 262 Y CB -1.260 37.253 38.460 0.090 0.000 0.979 262 Y HN 0.129 nan 8.280 nan 0.000 0.521 263 A N -0.129 122.818 122.820 0.211 0.000 2.125 263 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 263 A C 1.984 179.632 177.584 0.107 0.000 1.156 263 A CA 1.388 53.509 52.037 0.141 0.000 0.671 263 A CB -0.601 18.458 19.000 0.100 0.000 0.794 263 A HN 0.586 nan 8.150 nan 0.000 0.459 264 Q N -1.038 118.823 119.800 0.102 0.000 2.425 264 Q HA 0.010 4.350 4.340 -0.000 0.000 0.204 264 Q C -0.416 175.633 176.000 0.082 0.000 0.933 264 Q CA 0.445 56.294 55.803 0.077 0.000 0.939 264 Q CB 0.299 29.073 28.738 0.061 0.000 1.044 264 Q HN 0.528 nan 8.270 nan 0.000 0.513 265 D N 0.164 120.629 120.400 0.107 0.000 2.421 265 D HA 0.122 4.762 4.640 -0.000 0.000 0.254 265 D C -2.000 174.357 176.300 0.096 0.000 1.238 265 D CA -2.260 51.797 54.000 0.095 0.000 0.919 265 D CB 1.531 42.394 40.800 0.104 0.000 1.152 265 D HN -0.174 nan 8.370 nan 0.000 0.552 266 P HA -0.125 nan 4.420 nan 0.000 0.225 266 P C 1.151 178.499 177.300 0.081 0.000 1.148 266 P CA 0.626 63.776 63.100 0.083 0.000 0.779 266 P CB 0.165 31.907 31.700 0.070 0.000 0.780 267 S N -1.429 114.312 115.700 0.069 0.000 2.481 267 S HA -0.082 4.388 4.470 -0.000 0.000 0.231 267 S C 1.725 176.364 174.600 0.065 0.000 0.996 267 S CA 1.284 59.521 58.200 0.062 0.000 0.942 267 S CB -1.603 61.626 63.200 0.047 0.000 0.768 267 S HN 0.112 nan 8.310 nan 0.000 0.520 268 T N 1.615 116.206 114.554 0.062 0.000 2.708 268 T HA 0.324 4.674 4.350 -0.000 0.000 0.266 268 T C 1.327 176.095 174.700 0.113 0.000 1.037 268 T CA 1.090 63.202 62.100 0.021 0.000 1.146 268 T CB -1.399 67.455 68.868 -0.023 0.000 0.865 268 T HN 1.165 nan 8.240 nan 0.000 0.435 269 G N -0.275 108.599 108.800 0.123 0.000 2.796 269 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.226 269 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.226 269 G C -0.333 174.575 174.900 0.013 0.000 1.381 269 G CA -0.563 44.602 45.100 0.109 0.000 0.867 269 G HN 0.628 nan 8.290 nan 0.000 0.552 270 C N 0.420 119.559 119.300 -0.268 0.000 2.294 270 C HA 0.644 5.104 4.460 -0.000 0.000 0.319 270 C C 0.144 174.844 174.990 -0.484 0.000 1.164 270 C CA -0.356 58.522 59.018 -0.233 0.000 1.497 270 C CB -0.816 26.820 27.740 -0.173 0.000 2.061 270 C HN 0.577 nan 8.230 nan 0.000 0.438 271 Y N 0.905 121.210 120.300 0.008 0.000 2.719 271 Y HA 0.378 4.928 4.550 -0.000 0.000 0.251 271 Y C 0.666 176.658 175.900 0.152 0.000 1.159 271 Y CA -0.288 57.861 58.100 0.081 0.000 1.166 271 Y CB -0.007 38.473 38.460 0.032 0.000 1.219 271 Y HN 0.508 nan 8.280 nan 0.000 0.551 272 M N 0.710 120.410 119.600 0.167 0.000 2.180 272 M HA 0.286 4.766 4.480 -0.000 0.000 0.350 272 M C -1.567 174.746 176.300 0.022 0.000 1.125 272 M CA -0.636 54.723 55.300 0.099 0.000 1.031 272 M CB 1.334 33.983 32.600 0.082 0.000 1.623 272 M HN 0.035 nan 8.290 nan 0.000 0.451 273 Y N 3.770 123.987 120.300 -0.138 0.000 2.376 273 Y HA 0.433 4.983 4.550 -0.000 0.000 0.326 273 Y C -1.480 174.395 175.900 -0.041 0.000 0.970 273 Y CA -1.515 56.501 58.100 -0.139 0.000 1.248 273 Y CB 0.539 38.746 38.460 -0.421 0.000 1.117 273 Y HN 0.479 nan 8.280 nan 0.000 0.476 274 Y N 6.265 126.830 120.300 0.442 0.000 2.301 274 Y HA 0.504 5.054 4.550 -0.000 0.000 0.325 274 Y C -0.207 175.947 175.900 0.423 0.000 1.203 274 Y CA -0.236 58.050 58.100 0.309 0.000 1.255 274 Y CB 0.868 39.418 38.460 0.151 0.000 1.232 274 Y HN 0.468 nan 8.280 nan 0.000 0.501 275 F N -1.068 119.044 119.950 0.270 0.000 2.713 275 F HA 0.574 5.101 4.527 -0.000 0.000 0.311 275 F C -1.737 174.189 175.800 0.210 0.000 1.141 275 F CA -1.440 56.674 58.000 0.189 0.000 0.939 275 F CB 1.253 40.296 39.000 0.073 0.000 1.325 275 F HN 0.138 nan 8.300 nan 0.000 0.453 276 Q N 1.737 121.717 119.800 0.301 0.000 2.256 276 Q HA 0.414 4.754 4.340 -0.000 0.000 0.257 276 Q C -1.893 174.364 176.000 0.429 0.000 0.936 276 Q CA -0.545 55.385 55.803 0.211 0.000 0.903 276 Q CB 2.241 31.070 28.738 0.152 0.000 1.263 276 Q HN 0.821 nan 8.270 nan 0.000 0.440 277 Y N 2.082 122.527 120.300 0.242 0.000 2.362 277 Y HA 0.246 4.796 4.550 0.000 0.000 0.326 277 Y C -0.235 175.802 175.900 0.229 0.000 1.083 277 Y CA -0.809 57.462 58.100 0.285 0.000 1.073 277 Y CB 0.770 39.442 38.460 0.353 0.000 1.211 277 Y HN 0.652 nan 8.280 nan 0.000 0.433 278 L N 5.763 126.824 121.223 -0.270 0.000 3.762 278 L HA -0.373 3.967 4.340 -0.000 0.000 0.460 278 L C 0.616 177.440 176.870 -0.077 0.000 1.255 278 L CA 1.175 55.856 54.840 -0.264 0.000 0.783 278 L CB -2.022 39.744 42.059 -0.487 0.000 1.600 278 L HN 0.894 nan 8.230 nan 0.000 0.862 279 S N -2.360 113.328 115.700 -0.021 0.000 3.382 279 S HA -0.184 4.286 4.470 -0.000 0.000 0.293 279 S C 0.346 174.930 174.600 -0.028 0.000 1.262 279 S CA 1.938 60.129 58.200 -0.015 0.000 0.969 279 S CB -0.638 62.547 63.200 -0.025 0.000 1.136 279 S HN 0.710 nan 8.310 nan 0.000 0.635 280 K N 0.228 120.614 120.400 -0.023 0.000 2.443 280 K HA 0.555 4.875 4.320 -0.000 0.000 0.251 280 K C -0.532 175.897 176.600 -0.286 0.000 0.972 280 K CA -0.764 55.423 56.287 -0.167 0.000 0.833 280 K CB 1.547 33.910 32.500 -0.228 0.000 1.317 280 K HN 0.006 nan 8.250 nan 0.000 0.441 281 T N 1.704 115.999 114.554 -0.432 0.000 2.771 281 T HA 0.401 4.751 4.350 -0.000 0.000 0.291 281 T C -0.933 173.301 174.700 -0.776 0.000 0.954 281 T CA -0.220 61.638 62.100 -0.404 0.000 1.045 281 T CB 0.087 68.846 68.868 -0.181 0.000 0.917 281 T HN 0.264 nan 8.240 nan 0.000 0.484 282 Y N 0.293 120.323 120.300 -0.450 0.000 2.686 282 Y HA 0.704 5.254 4.550 -0.000 0.000 0.330 282 Y C 0.194 175.792 175.900 -0.504 0.000 1.082 282 Y CA -1.198 56.580 58.100 -0.537 0.000 1.158 282 Y CB 1.577 39.562 38.460 -0.793 0.000 1.333 282 Y HN 0.714 nan 8.280 nan 0.000 0.519 283 C N 0.918 120.154 119.300 -0.107 0.000 2.701 283 C HA 0.733 5.193 4.460 -0.000 0.000 0.336 283 C C -1.419 173.635 174.990 0.106 0.000 1.123 283 C CA -0.621 58.333 59.018 -0.107 0.000 1.326 283 C CB 0.233 27.736 27.740 -0.395 0.000 1.833 283 C HN 0.566 nan 8.230 nan 0.000 0.473 284 V N 5.283 125.326 119.914 0.216 0.000 2.368 284 V HA 0.290 4.410 4.120 -0.000 0.000 0.266 284 V C -0.020 176.208 176.094 0.224 0.000 1.045 284 V CA 0.198 62.627 62.300 0.215 0.000 0.899 284 V CB 1.160 33.158 31.823 0.293 0.000 1.006 284 V HN 0.850 nan 8.190 nan 0.000 0.470 285 D N 4.921 125.407 120.400 0.143 0.000 2.456 285 D HA 0.437 5.077 4.640 -0.000 0.000 0.219 285 D C 0.518 176.902 176.300 0.140 0.000 1.126 285 D CA -0.356 53.742 54.000 0.163 0.000 0.890 285 D CB 1.514 42.408 40.800 0.156 0.000 1.025 285 D HN 0.589 nan 8.370 nan 0.000 0.511 286 A N 3.190 126.119 122.820 0.181 0.000 2.684 286 A HA 0.173 4.493 4.320 -0.000 0.000 0.288 286 A C 1.626 179.171 177.584 -0.065 0.000 1.337 286 A CA -0.308 51.753 52.037 0.040 0.000 0.946 286 A CB -0.125 18.835 19.000 -0.068 0.000 1.093 286 A HN 0.507 nan 8.150 nan 0.000 0.543 287 T N -0.160 114.365 114.554 -0.047 0.000 2.821 287 T HA -0.074 4.276 4.350 -0.000 0.000 0.267 287 T C 1.249 175.748 174.700 -0.336 0.000 1.046 287 T CA 0.833 62.781 62.100 -0.253 0.000 1.139 287 T CB -0.203 68.435 68.868 -0.383 0.000 0.871 287 T HN 0.629 nan 8.240 nan 0.000 0.454 288 R N 2.353 122.750 120.500 -0.172 0.000 2.570 288 R HA -0.005 4.335 4.340 -0.000 0.000 0.277 288 R C -0.311 175.878 176.300 -0.185 0.000 1.039 288 R CA -0.052 55.966 56.100 -0.137 0.000 1.065 288 R CB 0.358 30.629 30.300 -0.050 0.000 0.964 288 R HN 0.168 nan 8.270 nan 0.000 0.428 289 E N 2.812 122.910 120.200 -0.169 0.000 2.366 289 E HA 0.010 4.359 4.350 -0.000 0.000 0.266 289 E C -0.066 176.476 176.600 -0.097 0.000 1.015 289 E CA 0.461 56.769 56.400 -0.154 0.000 0.906 289 E CB 1.238 30.868 29.700 -0.118 0.000 0.979 289 E HN 0.738 nan 8.360 nan 0.000 0.443 290 T N -0.525 113.974 114.554 -0.093 0.000 2.716 290 T HA 0.260 4.610 4.350 -0.000 0.000 0.286 290 T C 0.665 175.332 174.700 -0.056 0.000 1.052 290 T CA -0.832 61.233 62.100 -0.059 0.000 1.024 290 T CB 0.687 69.530 68.868 -0.042 0.000 1.349 290 T HN 0.283 nan 8.240 nan 0.000 0.525 291 N N -0.461 118.210 118.700 -0.047 0.000 2.322 291 N HA 0.073 4.813 4.740 -0.000 0.000 0.194 291 N C 0.086 175.568 175.510 -0.046 0.000 1.126 291 N CA -0.372 52.653 53.050 -0.042 0.000 0.845 291 N CB -0.226 38.240 38.487 -0.036 0.000 0.976 291 N HN 0.296 nan 8.380 nan 0.000 0.475 292 R N 0.527 120.992 120.500 -0.058 0.000 2.539 292 R HA 0.236 4.576 4.340 -0.000 0.000 0.275 292 R C 1.134 177.409 176.300 -0.042 0.000 1.077 292 R CA -0.335 55.727 56.100 -0.063 0.000 1.097 292 R CB 0.800 31.055 30.300 -0.075 0.000 1.018 292 R HN 0.202 nan 8.270 nan 0.000 0.483 293 L N 0.976 122.183 121.223 -0.026 0.000 2.463 293 L HA 0.119 4.459 4.340 -0.000 0.000 0.219 293 L C 2.178 179.059 176.870 0.018 0.000 1.088 293 L CA 0.823 55.664 54.840 0.002 0.000 0.849 293 L CB -0.210 41.857 42.059 0.014 0.000 1.012 293 L HN 0.826 nan 8.230 nan 0.000 0.468 294 G N 1.624 110.414 108.800 -0.016 0.000 2.440 294 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.218 294 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.218 294 G C 1.623 176.576 174.900 0.089 0.000 1.154 294 G CA 0.867 45.979 45.100 0.021 0.000 0.767 294 G HN 0.483 nan 8.290 nan 0.000 0.552 295 R N 0.225 120.668 120.500 -0.096 0.000 2.293 295 R HA 0.156 4.496 4.340 -0.000 0.000 0.219 295 R C 1.670 178.129 176.300 0.266 0.000 1.091 295 R CA 0.812 56.944 56.100 0.053 0.000 1.004 295 R CB -0.415 29.849 30.300 -0.060 0.000 0.865 295 R HN 0.397 nan 8.270 nan 0.000 0.469 296 L N 1.022 122.355 121.223 0.183 0.000 2.607 296 L HA 0.322 4.662 4.340 -0.000 0.000 0.228 296 L C 0.566 177.544 176.870 0.181 0.000 1.123 296 L CA -0.296 54.648 54.840 0.174 0.000 0.890 296 L CB 0.156 42.274 42.059 0.098 0.000 1.103 296 L HN 0.097 nan 8.230 nan 0.000 0.468 297 I N 0.861 121.590 120.570 0.265 0.000 2.441 297 I HA 0.053 4.223 4.170 -0.000 0.000 0.287 297 I C 0.260 176.555 176.117 0.297 0.000 1.049 297 I CA -0.137 61.336 61.300 0.289 0.000 1.381 297 I CB 0.583 38.827 38.000 0.407 0.000 1.409 297 I HN 0.170 nan 8.210 nan 0.000 0.523 298 N N 3.691 122.462 118.700 0.117 0.000 2.379 298 N HA 0.154 4.894 4.740 -0.000 0.000 0.260 298 N C -0.514 174.832 175.510 -0.272 0.000 1.254 298 N CA -0.422 52.595 53.050 -0.055 0.000 0.958 298 N CB 0.520 38.923 38.487 -0.139 0.000 1.208 298 N HN 0.523 nan 8.380 nan 0.000 0.532 299 H N -0.994 117.609 119.070 -0.777 0.000 2.487 299 H HA 0.457 5.013 4.556 -0.000 0.000 0.333 299 H C -0.788 174.317 175.328 -0.371 0.000 1.114 299 H CA -0.077 55.388 56.048 -0.971 0.000 1.310 299 H CB 0.684 29.657 29.762 -1.315 0.000 1.462 299 H HN 0.340 nan 8.280 nan 0.000 0.516 300 S N 3.046 118.154 115.700 -0.987 0.000 2.533 300 S HA 0.213 4.682 4.470 -0.000 0.000 0.271 300 S C 0.197 174.330 174.600 -0.780 0.000 1.143 300 S CA -0.911 56.831 58.200 -0.763 0.000 0.891 300 S CB 1.249 64.255 63.200 -0.323 0.000 1.105 300 S HN 0.856 nan 8.310 nan 0.000 0.468 301 K N 1.453 121.516 120.400 -0.561 0.000 2.283 301 K HA 0.073 4.393 4.320 -0.000 0.000 0.202 301 K C 0.176 176.662 176.600 -0.189 0.000 1.048 301 K CA 0.993 57.116 56.287 -0.274 0.000 0.948 301 K CB -0.121 32.295 32.500 -0.140 0.000 0.742 301 K HN 0.569 nan 8.250 nan 0.000 0.458 302 C N 1.297 120.465 119.300 -0.220 0.000 2.808 302 C HA 0.358 4.818 4.460 -0.000 0.000 0.261 302 C C 0.956 175.880 174.990 -0.110 0.000 1.574 302 C CA -1.448 57.488 59.018 -0.137 0.000 1.611 302 C CB -0.546 27.112 27.740 -0.136 0.000 2.726 302 C HN 0.406 nan 8.230 nan 0.000 0.528 303 G N 1.733 110.474 108.800 -0.098 0.000 2.531 303 G HA2 0.298 4.258 3.960 -0.000 0.000 0.253 303 G HA3 0.298 4.258 3.960 -0.000 0.000 0.253 303 G C 0.639 175.528 174.900 -0.018 0.000 1.439 303 G CA -0.035 45.031 45.100 -0.058 0.000 1.056 303 G HN 0.520 nan 8.290 nan 0.000 0.555 304 N N -2.409 116.291 118.700 0.000 0.000 2.159 304 N HA 0.166 4.906 4.740 -0.000 0.000 0.217 304 N C -0.301 175.201 175.510 -0.013 0.000 1.223 304 N CA -0.331 52.716 53.050 -0.005 0.000 0.896 304 N CB 0.101 38.582 38.487 -0.009 0.000 1.064 304 N HN 0.298 nan 8.380 nan 0.000 0.518 305 C N 0.093 119.404 119.300 0.018 0.000 2.707 305 C HA 0.701 5.161 4.460 -0.000 0.000 0.313 305 C C -0.768 174.248 174.990 0.043 0.000 1.209 305 C CA -0.723 58.290 59.018 -0.007 0.000 1.635 305 C CB 1.511 29.234 27.740 -0.028 0.000 2.206 305 C HN 0.466 nan 8.230 nan 0.000 0.485 306 Q N 0.732 120.520 119.800 -0.020 0.000 2.347 306 Q HA 0.544 4.884 4.340 -0.000 0.000 0.271 306 Q C -0.832 175.120 176.000 -0.081 0.000 1.064 306 Q CA 0.072 55.877 55.803 0.004 0.000 0.800 306 Q CB 1.535 30.279 28.738 0.010 0.000 1.304 306 Q HN 0.785 nan 8.270 nan 0.000 0.438 307 T N 4.261 118.770 114.554 -0.074 0.000 2.869 307 T HA 0.495 4.845 4.350 -0.000 0.000 0.295 307 T C -0.599 174.037 174.700 -0.106 0.000 0.987 307 T CA -0.558 61.443 62.100 -0.165 0.000 1.109 307 T CB 0.520 69.284 68.868 -0.173 0.000 0.932 307 T HN 0.321 nan 8.240 nan 0.000 0.518 308 K N 1.844 122.161 120.400 -0.137 0.000 2.426 308 K HA 0.457 4.777 4.320 -0.000 0.000 0.251 308 K C -1.010 175.520 176.600 -0.117 0.000 0.941 308 K CA -1.075 55.165 56.287 -0.077 0.000 0.808 308 K CB 2.574 35.060 32.500 -0.023 0.000 1.265 308 K HN 0.391 nan 8.250 nan 0.000 0.432 309 L N 2.412 123.586 121.223 -0.081 0.000 2.281 309 L HA 0.265 4.605 4.340 -0.000 0.000 0.285 309 L C -0.734 176.148 176.870 0.020 0.000 1.074 309 L CA 0.150 54.924 54.840 -0.109 0.000 0.817 309 L CB 0.019 42.044 42.059 -0.057 0.000 1.168 309 L HN 0.568 nan 8.230 nan 0.000 0.434 310 H N 3.311 122.332 119.070 -0.083 0.000 2.589 310 H HA 0.433 4.989 4.556 -0.000 0.000 0.335 310 H C -1.376 173.956 175.328 0.007 0.000 1.019 310 H CA -0.618 55.423 56.048 -0.012 0.000 1.213 310 H CB 1.020 30.788 29.762 0.009 0.000 1.472 310 H HN 0.680 nan 8.280 nan 0.000 0.508 311 D N 5.285 125.474 120.400 -0.351 0.000 2.280 311 D HA 0.196 4.836 4.640 -0.000 0.000 0.236 311 D C -0.573 175.575 176.300 -0.253 0.000 1.082 311 D CA -0.411 53.472 54.000 -0.194 0.000 0.834 311 D CB 0.648 41.429 40.800 -0.030 0.000 1.100 311 D HN 0.556 nan 8.370 nan 0.000 0.486 312 I N 3.120 123.660 120.570 -0.050 0.000 2.354 312 I HA 0.108 4.278 4.170 -0.000 0.000 0.286 312 I C 0.263 176.392 176.117 0.021 0.000 1.007 312 I CA -0.657 60.632 61.300 -0.019 0.000 1.167 312 I CB 1.301 39.329 38.000 0.046 0.000 1.320 312 I HN 0.345 nan 8.210 nan 0.000 0.458 313 D N 5.595 125.997 120.400 0.004 0.000 2.701 313 D HA -0.213 4.427 4.640 -0.000 0.000 0.235 313 D C 1.113 177.433 176.300 0.034 0.000 1.155 313 D CA 1.686 55.697 54.000 0.019 0.000 0.649 313 D CB -0.674 40.138 40.800 0.020 0.000 1.050 313 D HN 1.109 nan 8.370 nan 0.000 0.425 314 G N -2.125 106.707 108.800 0.053 0.000 2.176 314 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.253 314 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.253 314 G C 0.297 175.233 174.900 0.060 0.000 0.979 314 G CA 0.191 45.353 45.100 0.104 0.000 0.641 314 G HN 0.872 nan 8.290 nan 0.000 0.530 315 V N 2.853 122.750 119.914 -0.029 0.000 2.370 315 V HA 0.559 4.679 4.120 -0.000 0.000 0.283 315 V C -1.674 174.227 176.094 -0.320 0.000 1.023 315 V CA -1.634 60.565 62.300 -0.168 0.000 0.857 315 V CB 1.930 33.694 31.823 -0.100 0.000 0.985 315 V HN 0.205 nan 8.190 nan 0.000 0.443 316 P HA 0.375 nan 4.420 nan 0.000 0.284 316 P C -1.010 175.935 177.300 -0.590 0.000 1.253 316 P CA -0.182 62.526 63.100 -0.655 0.000 0.800 316 P CB 0.907 32.051 31.700 -0.928 0.000 0.961 317 H N 1.723 120.622 119.070 -0.286 0.000 2.637 317 H HA 0.388 4.944 4.556 -0.000 0.000 0.363 317 H C -0.301 174.837 175.328 -0.317 0.000 1.131 317 H CA -0.813 55.106 56.048 -0.214 0.000 1.183 317 H CB 1.984 31.727 29.762 -0.031 0.000 1.637 317 H HN 0.289 nan 8.280 nan 0.000 0.531 318 L N 4.754 125.819 121.223 -0.262 0.000 2.264 318 L HA 0.420 4.759 4.340 -0.000 0.000 0.289 318 L C 0.311 177.079 176.870 -0.170 0.000 1.044 318 L CA -0.535 54.082 54.840 -0.372 0.000 0.807 318 L CB 0.718 42.414 42.059 -0.604 0.000 1.192 318 L HN 0.433 nan 8.230 nan 0.000 0.425 319 I N 1.011 121.475 120.570 -0.176 0.000 2.689 319 I HA 0.511 4.681 4.170 -0.000 0.000 0.299 319 I C -1.195 174.744 176.117 -0.296 0.000 1.059 319 I CA -0.963 60.223 61.300 -0.189 0.000 1.055 319 I CB 2.315 40.276 38.000 -0.064 0.000 1.243 319 I HN 0.277 nan 8.210 nan 0.000 0.425 320 L N 5.943 126.916 121.223 -0.417 0.000 2.282 320 L HA 0.537 4.877 4.340 -0.000 0.000 0.288 320 L C -0.263 176.356 176.870 -0.419 0.000 1.033 320 L CA -0.499 54.105 54.840 -0.393 0.000 0.807 320 L CB 1.444 43.268 42.059 -0.391 0.000 1.209 320 L HN 0.518 nan 8.230 nan 0.000 0.423 321 I N 2.223 122.639 120.570 -0.256 0.000 2.562 321 I HA 0.435 4.605 4.170 -0.000 0.000 0.301 321 I C 0.649 176.689 176.117 -0.128 0.000 1.003 321 I CA -0.938 60.259 61.300 -0.172 0.000 1.127 321 I CB 1.776 39.731 38.000 -0.075 0.000 1.304 321 I HN 0.556 nan 8.210 nan 0.000 0.446 322 A N 3.535 126.297 122.820 -0.097 0.000 2.492 322 A HA 0.284 4.604 4.320 -0.000 0.000 0.254 322 A C 1.097 178.671 177.584 -0.018 0.000 1.091 322 A CA 0.189 52.188 52.037 -0.063 0.000 0.768 322 A CB 0.008 19.006 19.000 -0.004 0.000 1.028 322 A HN 0.866 nan 8.150 nan 0.000 0.498 323 S N 1.930 117.622 115.700 -0.013 0.000 2.558 323 S HA 0.202 4.672 4.470 -0.000 0.000 0.217 323 S C 0.621 175.228 174.600 0.013 0.000 0.975 323 S CA 0.311 58.513 58.200 0.003 0.000 0.912 323 S CB -0.266 62.938 63.200 0.007 0.000 0.776 323 S HN 0.991 nan 8.310 nan 0.000 0.526 324 R N -0.865 119.645 120.500 0.017 0.000 2.728 324 R HA 0.456 4.796 4.340 -0.000 0.000 0.274 324 R C -2.308 174.017 176.300 0.042 0.000 1.030 324 R CA -1.019 55.097 56.100 0.026 0.000 0.876 324 R CB -0.245 30.067 30.300 0.020 0.000 1.259 324 R HN -0.139 nan 8.270 nan 0.000 0.468 325 D N 1.021 121.449 120.400 0.048 0.000 2.488 325 D HA 0.200 4.840 4.640 -0.000 0.000 0.238 325 D C -0.140 176.203 176.300 0.071 0.000 1.138 325 D CA 0.523 54.563 54.000 0.066 0.000 0.873 325 D CB 0.599 41.430 40.800 0.051 0.000 1.183 325 D HN 0.324 nan 8.370 nan 0.000 0.458 326 I N 1.516 122.153 120.570 0.113 0.000 2.406 326 I HA 0.381 4.551 4.170 -0.000 0.000 0.290 326 I C 0.294 176.489 176.117 0.130 0.000 0.999 326 I CA -1.000 60.371 61.300 0.118 0.000 1.124 326 I CB 1.708 39.792 38.000 0.141 0.000 1.289 326 I HN 0.273 nan 8.210 nan 0.000 0.441 327 A N 4.899 127.771 122.820 0.087 0.000 2.354 327 A HA 0.720 5.040 4.320 -0.000 0.000 0.269 327 A C 0.510 178.145 177.584 0.085 0.000 1.109 327 A CA -0.402 51.678 52.037 0.071 0.000 0.800 327 A CB 0.574 19.602 19.000 0.046 0.000 1.045 327 A HN 0.860 nan 8.150 nan 0.000 0.489 328 A N 0.934 123.795 122.820 0.069 0.000 2.565 328 A HA 0.454 4.774 4.320 -0.000 0.000 0.237 328 A C 1.618 179.234 177.584 0.053 0.000 1.053 328 A CA 1.006 53.082 52.037 0.065 0.000 0.755 328 A CB -0.659 18.361 19.000 0.034 0.000 0.980 328 A HN 2.750 nan 8.150 nan 0.000 0.506 329 G N 1.198 110.032 108.800 0.056 0.000 2.234 329 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.235 329 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.235 329 G C 0.128 175.051 174.900 0.040 0.000 0.997 329 G CA 0.330 45.454 45.100 0.041 0.000 0.623 329 G HN 0.882 nan 8.290 nan 0.000 0.514 330 E N 1.157 121.385 120.200 0.048 0.000 2.398 330 E HA 0.320 4.670 4.350 -0.000 0.000 0.263 330 E C 0.317 176.937 176.600 0.033 0.000 1.046 330 E CA -0.192 56.231 56.400 0.038 0.000 0.908 330 E CB 0.829 30.553 29.700 0.041 0.000 0.963 330 E HN 0.483 nan 8.360 nan 0.000 0.431 331 E N 2.788 123.000 120.200 0.021 0.000 2.344 331 E HA 0.051 4.401 4.350 -0.000 0.000 0.270 331 E C -0.642 175.965 176.600 0.012 0.000 1.021 331 E CA -0.341 56.068 56.400 0.015 0.000 0.887 331 E CB 0.540 30.243 29.700 0.005 0.000 0.997 331 E HN 0.328 nan 8.360 nan 0.000 0.429 332 L N 5.723 126.954 121.223 0.013 0.000 2.367 332 L HA 0.278 4.618 4.340 -0.000 0.000 0.275 332 L C -0.218 176.683 176.870 0.052 0.000 1.129 332 L CA -0.029 54.816 54.840 0.008 0.000 0.839 332 L CB 0.197 42.245 42.059 -0.017 0.000 1.133 332 L HN 0.485 nan 8.230 nan 0.000 0.453 333 L N 4.311 125.573 121.223 0.065 0.000 2.472 333 L HA 0.572 4.912 4.340 -0.000 0.000 0.260 333 L C -0.792 176.168 176.870 0.150 0.000 0.963 333 L CA -0.554 54.319 54.840 0.055 0.000 0.829 333 L CB 2.084 44.117 42.059 -0.044 0.000 1.348 333 L HN 0.478 nan 8.230 nan 0.000 0.408 334 F N -1.146 118.807 119.950 0.005 0.000 2.650 334 F HA 0.629 5.156 4.527 -0.000 0.000 0.320 334 F C -0.820 174.990 175.800 0.016 0.000 1.091 334 F CA -1.060 56.957 58.000 0.028 0.000 0.962 334 F CB 1.215 40.279 39.000 0.108 0.000 1.363 334 F HN 0.292 nan 8.300 nan 0.000 0.482 335 D N 1.247 121.730 120.400 0.139 0.000 2.336 335 D HA 0.127 4.767 4.640 -0.000 0.000 0.249 335 D C 0.598 177.103 176.300 0.342 0.000 1.213 335 D CA -0.031 54.015 54.000 0.076 0.000 0.870 335 D CB 0.275 41.144 40.800 0.116 0.000 1.076 335 D HN 0.507 nan 8.370 nan 0.000 0.483 336 Y N 2.727 123.121 120.300 0.156 0.000 2.315 336 Y HA -0.031 4.519 4.550 -0.000 0.000 0.288 336 Y C 2.350 178.256 175.900 0.009 0.000 1.154 336 Y CA 1.184 59.249 58.100 -0.058 0.000 1.229 336 Y CB -0.565 37.804 38.460 -0.152 0.000 0.980 336 Y HN 0.723 nan 8.280 nan 0.000 0.540 337 G N -0.511 108.433 108.800 0.240 0.000 2.176 337 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.253 337 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.253 337 G C 0.002 174.947 174.900 0.076 0.000 0.979 337 G CA 0.291 45.484 45.100 0.155 0.000 0.641 337 G HN 0.388 nan 8.290 nan 0.000 0.530 338 D N 0.265 120.679 120.400 0.023 0.000 2.365 338 D HA 0.470 5.110 4.640 -0.000 0.000 0.237 338 D C 1.418 177.676 176.300 -0.069 0.000 1.190 338 D CA -0.482 53.496 54.000 -0.037 0.000 0.867 338 D CB 0.253 41.007 40.800 -0.077 0.000 1.050 338 D HN 0.412 nan 8.370 nan 0.000 0.491 339 R N 1.494 121.969 120.500 -0.041 0.000 2.432 339 R HA 0.104 4.444 4.340 -0.000 0.000 0.260 339 R C 0.749 177.017 176.300 -0.054 0.000 0.935 339 R CA -0.288 55.784 56.100 -0.045 0.000 1.080 339 R CB 0.349 30.641 30.300 -0.014 0.000 1.155 339 R HN 0.394 nan 8.270 nan 0.000 0.531 340 S N 0.487 116.152 115.700 -0.058 0.000 2.568 340 S HA 0.020 4.490 4.470 -0.000 0.000 0.282 340 S C 1.125 175.690 174.600 -0.058 0.000 1.338 340 S CA -0.505 57.665 58.200 -0.051 0.000 1.045 340 S CB 1.619 64.790 63.200 -0.049 0.000 0.873 340 S HN 0.004 nan 8.310 nan 0.000 0.516 341 K N 2.624 122.995 120.400 -0.048 0.000 2.057 341 K HA -0.031 4.289 4.320 -0.000 0.000 0.207 341 K C 2.168 178.736 176.600 -0.054 0.000 1.049 341 K CA 1.831 58.088 56.287 -0.050 0.000 0.931 341 K CB -1.146 31.330 32.500 -0.039 0.000 0.714 341 K HN 0.812 nan 8.250 nan 0.000 0.440 342 A N -0.269 122.524 122.820 -0.045 0.000 1.902 342 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 342 A C 2.274 179.833 177.584 -0.040 0.000 1.181 342 A CA 2.096 54.109 52.037 -0.041 0.000 0.623 342 A CB -0.766 18.217 19.000 -0.028 0.000 0.818 342 A HN 0.355 nan 8.150 nan 0.000 0.443 343 S N -0.012 115.664 115.700 -0.040 0.000 2.368 343 S HA -0.134 4.336 4.470 -0.000 0.000 0.224 343 S C 1.902 176.448 174.600 -0.089 0.000 1.029 343 S CA 1.434 59.621 58.200 -0.021 0.000 0.988 343 S CB -0.617 62.535 63.200 -0.079 0.000 0.838 343 S HN 0.766 nan 8.310 nan 0.000 0.462 344 I N -0.006 120.481 120.570 -0.138 0.000 2.493 344 I HA -0.027 4.143 4.170 -0.000 0.000 0.254 344 I C 1.920 177.938 176.117 -0.166 0.000 1.160 344 I CA 1.376 62.564 61.300 -0.188 0.000 1.445 344 I CB -0.372 37.537 38.000 -0.152 0.000 1.086 344 I HN 0.137 nan 8.210 nan 0.000 0.433 345 E N 1.930 122.055 120.200 -0.126 0.000 2.107 345 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 345 E C 2.393 178.896 176.600 -0.162 0.000 0.982 345 E CA 1.267 57.595 56.400 -0.118 0.000 0.809 345 E CB -0.005 29.644 29.700 -0.085 0.000 0.756 345 E HN 0.690 nan 8.360 nan 0.000 0.459 346 A N 0.975 123.670 122.820 -0.208 0.000 2.016 346 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 346 A C 0.806 177.981 177.584 -0.681 0.000 1.162 346 A CA 0.659 52.462 52.037 -0.390 0.000 0.662 346 A CB 0.006 18.776 19.000 -0.383 0.000 0.812 346 A HN 0.186 nan 8.150 nan 0.000 0.450 347 H N -1.523 117.373 119.070 -0.290 0.000 2.429 347 H HA 0.207 4.762 4.556 -0.000 0.000 0.231 347 H C -2.381 172.455 175.328 -0.819 0.000 1.416 347 H CA -1.390 54.317 56.048 -0.569 0.000 1.443 347 H CB 0.707 30.001 29.762 -0.780 0.000 1.591 347 H HN 0.224 nan 8.280 nan 0.000 0.507 348 P HA -0.134 nan 4.420 nan 0.000 0.225 348 P C 1.844 179.025 177.300 -0.197 0.000 1.148 348 P CA 0.823 63.779 63.100 -0.240 0.000 0.779 348 P CB -0.119 31.528 31.700 -0.088 0.000 0.780 349 W N -0.853 120.450 121.300 0.006 0.000 2.538 349 W HA -0.046 4.614 4.660 0.000 0.000 0.254 349 W C 0.915 177.438 176.519 0.006 0.000 1.249 349 W CA 0.236 57.588 57.345 0.012 0.000 1.253 349 W CB -1.686 27.766 29.460 -0.013 0.000 1.130 349 W HN -0.034 nan 8.180 nan 0.000 0.618 350 L N 1.362 122.216 121.223 -0.615 0.000 2.362 350 L HA -0.133 4.207 4.340 -0.000 0.000 0.219 350 L C 2.383 179.173 176.870 -0.134 0.000 1.134 350 L CA 1.374 55.843 54.840 -0.619 0.000 0.807 350 L CB -0.441 41.146 42.059 -0.786 0.000 0.927 350 L HN -0.079 nan 8.230 nan 0.000 0.447 351 K N -1.544 118.827 120.400 -0.048 0.000 2.418 351 K HA -0.052 4.268 4.320 -0.000 0.000 0.195 351 K C 0.594 177.268 176.600 0.124 0.000 1.035 351 K CA 0.064 56.368 56.287 0.028 0.000 1.003 351 K CB -0.015 32.486 32.500 0.002 0.000 0.793 351 K HN 0.298 nan 8.250 nan 0.000 0.494 352 H N 0.000 119.138 119.070 0.113 0.000 2.539 352 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 352 H CA 0.000 56.100 56.048 0.087 0.000 1.023 352 H CB 0.000 29.821 29.762 0.098 0.000 1.292 352 H HN 0.000 nan 8.280 nan 0.000 0.496