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 3edt_1_D DATA FIRST_RESID 211 DATA SEQUENCE LVPXGSAVPL CKQALEDLEK TSGHDHPDVA TMLNILALVY RDQNKYKEAA DATA SEQUENCE HLLNDALAIR EKTLGKDHPA VAATLNNLAV LYGKRGKYKE AEPLCKRALE DATA SEQUENCE IREKVLGKFH PDVAKQLNNL ALLCQNQGKA EEVEYYYRRA LEIYATRLGP DATA SEQUENCE DDPNVAKTKN NLASCYLKQG KYQDAETLYK EILTRAHEKE FGSVXGDNKP DATA SEQUENCE IWMHAEEREE SKDKRRDXXX XXXXXXXXXA CKVDSPTVNT TLRSLGALYR DATA SEQUENCE RQGKLEAAHT LEDCASRNR 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 211 L HA 0.000 nan 4.340 nan 0.000 0.249 211 L C 0.000 176.866 176.870 -0.007 0.000 1.165 211 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 211 L CB 0.000 42.062 42.059 0.004 0.000 0.961 212 V N -2.418 117.489 119.914 -0.013 0.000 3.188 212 V HA 1.008 4.686 4.120 -0.737 0.000 0.305 212 V C -1.290 174.792 176.094 -0.019 0.000 1.232 212 V CA -0.458 61.830 62.300 -0.019 0.000 1.043 212 V CB 0.767 32.573 31.823 -0.029 0.000 1.068 212 V HN 1.088 nan 8.190 nan 0.000 0.439 216 S N -2.538 113.138 115.700 -0.041 0.000 2.450 216 S HA -0.260 3.768 4.470 -0.737 0.000 0.248 216 S C 2.039 176.607 174.600 -0.054 0.000 1.240 216 S CA 2.335 60.512 58.200 -0.039 0.000 1.532 216 S CB -1.598 61.585 63.200 -0.028 0.000 1.941 216 S HN 2.410 nan 8.310 nan 0.000 0.623 217 A N 0.710 123.486 122.820 -0.073 0.000 1.897 217 A HA 0.224 4.102 4.320 -0.737 0.000 0.215 217 A C 2.152 179.663 177.584 -0.121 0.000 1.181 217 A CA 1.895 53.878 52.037 -0.090 0.000 0.620 217 A CB -0.810 18.131 19.000 -0.098 0.000 0.821 217 A HN 0.993 nan 8.150 nan 0.000 0.443 218 V N 0.616 120.425 119.914 -0.174 0.000 2.261 218 V HA -0.166 3.513 4.120 -0.737 0.000 0.246 218 V C -0.066 175.968 176.094 -0.101 0.000 1.047 218 V CA 2.489 64.657 62.300 -0.220 0.000 1.015 218 V CB -1.774 29.854 31.823 -0.326 0.000 0.642 218 V HN 0.356 nan 8.190 nan 0.000 0.446 219 P HA -0.160 nan 4.420 nan 0.000 0.215 219 P C 1.977 179.262 177.300 -0.026 0.000 1.157 219 P CA 1.522 64.605 63.100 -0.028 0.000 0.874 219 P CB -0.092 31.595 31.700 -0.022 0.000 0.790 220 L N -1.621 119.581 121.223 -0.034 0.000 2.083 220 L HA -0.218 3.680 4.340 -0.737 0.000 0.209 220 L C 2.647 179.501 176.870 -0.025 0.000 1.083 220 L CA 1.378 56.202 54.840 -0.027 0.000 0.752 220 L CB -1.073 40.969 42.059 -0.030 0.000 0.899 220 L HN 0.090 nan 8.230 nan 0.000 0.433 221 C N 0.063 119.340 119.300 -0.037 0.000 2.429 221 C HA -0.152 3.866 4.460 -0.737 0.000 0.277 221 C C 2.799 177.784 174.990 -0.007 0.000 1.262 221 C CA 0.835 59.836 59.018 -0.029 0.000 1.733 221 C CB -0.582 27.127 27.740 -0.051 0.000 2.010 221 C HN 0.422 nan 8.230 nan 0.000 0.483 222 K N -0.217 120.182 120.400 -0.002 0.000 2.147 222 K HA -0.156 3.722 4.320 -0.737 0.000 0.205 222 K C 2.261 178.871 176.600 0.016 0.000 1.049 222 K CA 0.995 57.294 56.287 0.020 0.000 0.936 222 K CB -0.178 32.339 32.500 0.029 0.000 0.722 222 K HN 0.520 nan 8.250 nan 0.000 0.446 223 Q N 0.339 120.143 119.800 0.005 0.000 2.046 223 Q HA -0.099 3.800 4.340 -0.737 0.000 0.200 223 Q C 2.289 178.291 176.000 0.003 0.000 0.975 223 Q CA 1.611 57.416 55.803 0.004 0.000 0.836 223 Q CB -0.347 28.390 28.738 -0.002 0.000 0.896 223 Q HN 0.321 nan 8.270 nan 0.000 0.428 224 A N 0.900 123.720 122.820 0.000 0.000 1.948 224 A HA -0.198 3.680 4.320 -0.737 0.000 0.220 224 A C 2.143 179.730 177.584 0.005 0.000 1.177 224 A CA 1.514 53.550 52.037 -0.001 0.000 0.636 224 A CB -0.685 18.313 19.000 -0.004 0.000 0.815 224 A HN 0.336 nan 8.150 nan 0.000 0.449 225 L N -0.429 120.802 121.223 0.013 0.000 2.027 225 L HA -0.098 3.800 4.340 -0.737 0.000 0.206 225 L C 2.282 179.170 176.870 0.029 0.000 1.074 225 L CA 2.660 57.514 54.840 0.025 0.000 0.745 225 L CB -0.528 41.555 42.059 0.040 0.000 0.898 225 L HN 0.431 nan 8.230 nan 0.000 0.433 226 E N -0.184 120.031 120.200 0.027 0.000 2.110 226 E HA -0.216 3.692 4.350 -0.737 0.000 0.193 226 E C 1.797 178.405 176.600 0.013 0.000 0.988 226 E CA 1.568 57.983 56.400 0.025 0.000 0.804 226 E CB -0.255 29.457 29.700 0.020 0.000 0.745 226 E HN 0.545 nan 8.360 nan 0.000 0.458 227 D N -0.242 120.161 120.400 0.005 0.000 2.144 227 D HA -0.112 4.086 4.640 -0.737 0.000 0.200 227 D C 2.017 178.308 176.300 -0.014 0.000 0.978 227 D CA 0.657 54.654 54.000 -0.005 0.000 0.833 227 D CB -0.100 40.696 40.800 -0.007 0.000 0.961 227 D HN 0.269 nan 8.370 nan 0.000 0.470 228 L N 0.746 121.962 121.223 -0.013 0.000 2.056 228 L HA -0.126 3.772 4.340 -0.737 0.000 0.207 228 L C 2.387 179.236 176.870 -0.034 0.000 1.078 228 L CA 1.065 55.887 54.840 -0.030 0.000 0.749 228 L CB -0.207 41.840 42.059 -0.020 0.000 0.901 228 L HN -0.033 nan 8.230 nan 0.000 0.433 229 E N -0.266 119.935 120.200 0.002 0.000 2.077 229 E HA -0.242 3.666 4.350 -0.737 0.000 0.193 229 E C 2.188 178.792 176.600 0.007 0.000 0.989 229 E CA 0.886 57.302 56.400 0.026 0.000 0.800 229 E CB 0.071 29.816 29.700 0.076 0.000 0.746 229 E HN 0.216 nan 8.360 nan 0.000 0.452 230 K N 0.120 120.520 120.400 -0.001 0.000 2.103 230 K HA -0.127 3.751 4.320 -0.737 0.000 0.207 230 K C 2.048 178.634 176.600 -0.023 0.000 1.048 230 K CA 1.552 57.835 56.287 -0.007 0.000 0.930 230 K CB -0.100 32.396 32.500 -0.007 0.000 0.716 230 K HN 0.156 nan 8.250 nan 0.000 0.444 231 T N -0.483 114.046 114.554 -0.042 0.000 2.894 231 T HA 0.009 3.917 4.350 -0.737 0.000 0.258 231 T C 1.807 176.448 174.700 -0.099 0.000 1.043 231 T CA 1.176 63.237 62.100 -0.065 0.000 1.141 231 T CB 0.101 68.924 68.868 -0.075 0.000 0.873 231 T HN 0.115 nan 8.240 nan 0.000 0.449 232 S N -0.193 115.425 115.700 -0.137 0.000 2.526 232 S HA 0.534 4.562 4.470 -0.737 0.000 0.220 232 S C 0.970 175.513 174.600 -0.095 0.000 1.017 232 S CA 0.017 58.078 58.200 -0.231 0.000 0.930 232 S CB 0.650 63.512 63.200 -0.563 0.000 0.856 232 S HN 0.862 nan 8.310 nan 0.000 0.497 233 G N 1.402 110.186 108.800 -0.026 0.000 2.746 233 G HA2 -0.234 3.284 3.960 -0.737 0.000 0.685 233 G HA3 -0.234 3.284 3.960 -0.737 0.000 0.685 233 G C 0.134 175.084 174.900 0.082 0.000 1.350 233 G CA -0.046 45.079 45.100 0.041 0.000 0.837 233 G HN 0.315 nan 8.290 nan 0.000 0.564 234 H N 0.385 119.468 119.070 0.021 0.000 2.357 234 H HA -0.033 4.081 4.556 -0.737 0.000 0.301 234 H C 0.575 175.927 175.328 0.040 0.000 1.082 234 H CA 1.603 57.666 56.048 0.025 0.000 1.342 234 H CB 0.299 30.070 29.762 0.014 0.000 1.389 234 H HN 0.421 nan 8.280 nan 0.000 0.511 235 D N 0.991 121.408 120.400 0.029 0.000 2.619 235 D HA 0.095 4.293 4.640 -0.737 0.000 0.224 235 D C -0.346 175.966 176.300 0.021 0.000 1.133 235 D CA 0.363 54.351 54.000 -0.020 0.000 1.017 235 D CB -0.559 40.256 40.800 0.026 0.000 1.077 235 D HN 0.400 nan 8.370 nan 0.000 0.503 236 H N -0.010 118.986 119.070 -0.124 0.000 2.894 236 H HA 0.183 4.297 4.556 -0.736 0.000 0.367 236 H C -2.059 173.203 175.328 -0.110 0.000 1.144 236 H CA -1.798 54.193 56.048 -0.094 0.000 1.180 236 H CB 2.773 32.495 29.762 -0.066 0.000 1.758 236 H HN -0.162 nan 8.280 nan 0.000 0.541 237 P HA -0.155 nan 4.420 nan 0.000 0.216 237 P C 0.726 178.005 177.300 -0.036 0.000 1.150 237 P CA 1.309 64.279 63.100 -0.216 0.000 0.843 237 P CB 0.436 31.954 31.700 -0.303 0.000 0.787 238 D N -1.286 119.213 120.400 0.166 0.000 2.178 238 D HA -0.087 4.111 4.640 -0.737 0.000 0.202 238 D C 1.956 178.293 176.300 0.062 0.000 0.974 238 D CA 0.814 54.898 54.000 0.140 0.000 0.841 238 D CB -0.660 40.252 40.800 0.187 0.000 0.953 238 D HN 0.023 nan 8.370 nan 0.000 0.478 239 V N 1.230 121.175 119.914 0.052 0.000 2.379 239 V HA -0.173 3.505 4.120 -0.737 0.000 0.245 239 V C 2.517 178.577 176.094 -0.056 0.000 1.044 239 V CA 1.616 63.902 62.300 -0.022 0.000 1.036 239 V CB -0.717 31.059 31.823 -0.080 0.000 0.664 239 V HN 0.172 nan 8.190 nan 0.000 0.453 240 A N -0.110 122.661 122.820 -0.081 0.000 1.902 240 A HA -0.231 3.647 4.320 -0.737 0.000 0.217 240 A C 2.397 179.956 177.584 -0.042 0.000 1.181 240 A CA 2.552 54.540 52.037 -0.081 0.000 0.623 240 A CB -0.974 17.966 19.000 -0.099 0.000 0.818 240 A HN 0.504 nan 8.150 nan 0.000 0.443 241 T N -0.450 114.087 114.554 -0.027 0.000 2.674 241 T HA -0.195 3.713 4.350 -0.737 0.000 0.265 241 T C 1.933 176.632 174.700 -0.001 0.000 1.039 241 T CA 1.965 64.059 62.100 -0.011 0.000 1.150 241 T CB -0.297 68.570 68.868 -0.002 0.000 0.864 241 T HN 0.410 nan 8.240 nan 0.000 0.427 242 M N 0.875 120.477 119.600 0.002 0.000 2.159 242 M HA 0.077 4.115 4.480 -0.737 0.000 0.263 242 M C 1.864 178.174 176.300 0.016 0.000 1.063 242 M CA 1.332 56.637 55.300 0.008 0.000 1.110 242 M CB -0.833 31.773 32.600 0.010 0.000 1.374 242 M HN 0.184 nan 8.290 nan 0.000 0.411 243 L N -0.569 120.662 121.223 0.012 0.000 2.046 243 L HA -0.243 3.655 4.340 -0.737 0.000 0.208 243 L C 2.217 179.106 176.870 0.030 0.000 1.077 243 L CA 1.794 56.649 54.840 0.025 0.000 0.747 243 L CB -0.806 41.254 42.059 0.001 0.000 0.896 243 L HN 0.448 nan 8.230 nan 0.000 0.432 244 N N 0.113 118.821 118.700 0.013 0.000 2.120 244 N HA -0.188 4.110 4.740 -0.737 0.000 0.188 244 N C 1.895 177.422 175.510 0.028 0.000 1.024 244 N CA 1.029 54.090 53.050 0.018 0.000 0.852 244 N CB -0.013 38.477 38.487 0.005 0.000 1.003 244 N HN 0.201 nan 8.380 nan 0.000 0.424 245 I N -0.023 120.559 120.570 0.020 0.000 2.226 245 I HA -0.221 3.507 4.170 -0.737 0.000 0.245 245 I C 1.961 178.088 176.117 0.017 0.000 1.100 245 I CA 0.556 61.864 61.300 0.015 0.000 1.374 245 I CB -0.118 37.885 38.000 0.006 0.000 1.057 245 I HN 0.285 nan 8.210 nan 0.000 0.413 246 L N 0.988 122.231 121.223 0.032 0.000 2.141 246 L HA -0.057 3.841 4.340 -0.737 0.000 0.209 246 L C 2.492 179.440 176.870 0.130 0.000 1.094 246 L CA 1.871 56.737 54.840 0.044 0.000 0.763 246 L CB -0.843 41.262 42.059 0.075 0.000 0.908 246 L HN 0.164 nan 8.230 nan 0.000 0.437 247 A N -0.673 122.232 122.820 0.141 0.000 1.933 247 A HA -0.201 3.677 4.320 -0.737 0.000 0.218 247 A C 2.234 179.892 177.584 0.123 0.000 1.175 247 A CA 1.828 53.964 52.037 0.166 0.000 0.628 247 A CB -0.904 18.157 19.000 0.100 0.000 0.814 247 A HN 0.461 nan 8.150 nan 0.000 0.444 248 L N -0.123 121.140 121.223 0.068 0.000 2.083 248 L HA -0.099 3.799 4.340 -0.737 0.000 0.209 248 L C 2.338 179.216 176.870 0.013 0.000 1.083 248 L CA 1.783 56.646 54.840 0.040 0.000 0.752 248 L CB -0.352 41.722 42.059 0.024 0.000 0.899 248 L HN 0.153 nan 8.230 nan 0.000 0.433 249 V N -1.261 118.642 119.914 -0.018 0.000 2.358 249 V HA -0.314 3.364 4.120 -0.737 0.000 0.246 249 V C 2.213 178.243 176.094 -0.107 0.000 1.047 249 V CA 1.940 64.186 62.300 -0.089 0.000 1.035 249 V CB -0.903 30.824 31.823 -0.160 0.000 0.658 249 V HN 0.455 nan 8.190 nan 0.000 0.452 250 Y N 0.055 120.329 120.300 -0.044 0.000 2.224 250 Y HA -0.193 3.915 4.550 -0.737 0.000 0.289 250 Y C 2.847 178.654 175.900 -0.156 0.000 1.146 250 Y CA 1.747 59.803 58.100 -0.073 0.000 1.182 250 Y CB -0.092 38.344 38.460 -0.041 0.000 0.983 250 Y HN 0.046 nan 8.280 nan 0.000 0.524 251 R N 0.794 121.300 120.500 0.009 0.000 2.148 251 R HA -0.178 3.720 4.340 -0.737 0.000 0.227 251 R C 1.340 177.542 176.300 -0.164 0.000 1.103 251 R CA 1.822 57.822 56.100 -0.166 0.000 0.983 251 R CB -0.476 29.814 30.300 -0.018 0.000 0.874 251 R HN 0.369 nan 8.270 nan 0.000 0.451 252 D N 0.312 120.669 120.400 -0.072 0.000 2.178 252 D HA -0.130 4.068 4.640 -0.737 0.000 0.202 252 D C 1.123 177.383 176.300 -0.066 0.000 0.974 252 D CA 1.062 55.030 54.000 -0.053 0.000 0.841 252 D CB 0.212 40.989 40.800 -0.038 0.000 0.953 252 D HN 0.324 nan 8.370 nan 0.000 0.478 253 Q N -0.530 119.223 119.800 -0.079 0.000 2.280 253 Q HA 0.181 4.079 4.340 -0.737 0.000 0.201 253 Q C -0.090 175.857 176.000 -0.088 0.000 0.890 253 Q CA -0.115 55.654 55.803 -0.058 0.000 0.947 253 Q CB 0.468 29.186 28.738 -0.032 0.000 1.081 253 Q HN 0.159 nan 8.270 nan 0.000 0.502 254 N N 0.886 119.456 118.700 -0.218 0.000 2.782 254 N HA -0.150 4.148 4.740 -0.737 0.000 0.251 254 N C -1.068 174.211 175.510 -0.385 0.000 1.101 254 N CA 0.971 53.794 53.050 -0.378 0.000 0.764 254 N CB -0.718 37.730 38.487 -0.065 0.000 1.122 254 N HN 0.334 nan 8.380 nan 0.000 0.561 255 K N 0.716 120.947 120.400 -0.281 0.000 2.229 255 K HA 0.162 4.040 4.320 -0.737 0.000 0.247 255 K C 0.517 177.015 176.600 -0.170 0.000 1.117 255 K CA -0.247 55.967 56.287 -0.122 0.000 1.036 255 K CB -0.041 32.494 32.500 0.059 0.000 1.654 255 K HN 0.252 nan 8.250 nan 0.000 0.405 256 Y N 0.937 121.250 120.300 0.021 0.000 2.373 256 Y HA -0.183 3.929 4.550 -0.731 0.000 0.293 256 Y C 2.453 178.350 175.900 -0.004 0.000 1.129 256 Y CA 0.934 59.046 58.100 0.021 0.000 1.226 256 Y CB 0.042 38.514 38.460 0.019 0.000 1.000 256 Y HN 0.408 nan 8.280 nan 0.000 0.549 257 K N 1.030 121.484 120.400 0.089 0.000 2.002 257 K HA -0.216 3.662 4.320 -0.737 0.000 0.209 257 K C 1.523 178.102 176.600 -0.035 0.000 1.048 257 K CA 2.062 58.355 56.287 0.010 0.000 0.930 257 K CB -0.033 32.444 32.500 -0.037 0.000 0.714 257 K HN 0.159 nan 8.250 nan 0.000 0.438 258 E N 0.229 120.325 120.200 -0.175 0.000 2.208 258 E HA -0.073 3.835 4.350 -0.737 0.000 0.193 258 E C 1.745 178.187 176.600 -0.263 0.000 0.988 258 E CA 1.075 57.255 56.400 -0.367 0.000 0.828 258 E CB -0.086 29.051 29.700 -0.939 0.000 0.763 258 E HN 0.470 nan 8.360 nan 0.000 0.478 259 A N 1.018 123.768 122.820 -0.117 0.000 1.897 259 A HA 0.002 3.880 4.320 -0.737 0.000 0.215 259 A C 2.350 179.987 177.584 0.089 0.000 1.181 259 A CA 1.562 53.628 52.037 0.049 0.000 0.620 259 A CB -0.732 18.326 19.000 0.096 0.000 0.821 259 A HN 0.290 nan 8.150 nan 0.000 0.443 260 A N -1.065 121.833 122.820 0.130 0.000 1.930 260 A HA -0.187 3.691 4.320 -0.737 0.000 0.217 260 A C 2.106 179.785 177.584 0.159 0.000 1.175 260 A CA 1.656 53.801 52.037 0.180 0.000 0.627 260 A CB -0.976 18.216 19.000 0.319 0.000 0.815 260 A HN 0.789 nan 8.150 nan 0.000 0.443 261 H N 0.163 119.263 119.070 0.050 0.000 2.319 261 H HA -0.077 4.037 4.556 -0.737 0.000 0.299 261 H C 1.796 177.142 175.328 0.029 0.000 1.092 261 H CA 1.904 57.969 56.048 0.029 0.000 1.302 261 H CB -0.182 29.565 29.762 -0.026 0.000 1.373 261 H HN 0.423 nan 8.280 nan 0.000 0.497 262 L N 0.174 121.309 121.223 -0.147 0.000 2.156 262 L HA -0.145 3.753 4.340 -0.737 0.000 0.208 262 L C 2.718 179.536 176.870 -0.086 0.000 1.095 262 L CA 0.225 54.972 54.840 -0.154 0.000 0.770 262 L CB -0.234 41.841 42.059 0.027 0.000 0.914 262 L HN 0.221 nan 8.230 nan 0.000 0.439 263 L N 0.265 121.468 121.223 -0.033 0.000 2.156 263 L HA -0.138 3.760 4.340 -0.737 0.000 0.208 263 L C 2.119 178.958 176.870 -0.052 0.000 1.095 263 L CA 1.455 56.279 54.840 -0.025 0.000 0.770 263 L CB -0.679 41.380 42.059 0.001 0.000 0.914 263 L HN 0.237 nan 8.230 nan 0.000 0.439 264 N N -0.642 118.023 118.700 -0.059 0.000 2.244 264 N HA -0.178 4.120 4.740 -0.737 0.000 0.183 264 N C 1.398 176.867 175.510 -0.068 0.000 1.016 264 N CA 1.271 54.288 53.050 -0.055 0.000 0.866 264 N CB 0.035 38.517 38.487 -0.008 0.000 0.980 264 N HN 0.269 nan 8.380 nan 0.000 0.430 265 D N -0.292 120.037 120.400 -0.117 0.000 2.117 265 D HA -0.007 4.191 4.640 -0.737 0.000 0.198 265 D C 1.816 178.083 176.300 -0.055 0.000 0.982 265 D CA 1.207 55.160 54.000 -0.079 0.000 0.828 265 D CB -0.526 40.203 40.800 -0.117 0.000 0.967 265 D HN 0.368 nan 8.370 nan 0.000 0.464 266 A N 0.593 123.374 122.820 -0.064 0.000 1.908 266 A HA -0.151 3.727 4.320 -0.737 0.000 0.218 266 A C 2.127 179.673 177.584 -0.064 0.000 1.181 266 A CA 1.095 53.093 52.037 -0.065 0.000 0.627 266 A CB -0.815 18.157 19.000 -0.047 0.000 0.818 266 A HN 0.255 nan 8.150 nan 0.000 0.445 267 L N -0.153 121.037 121.223 -0.055 0.000 2.012 267 L HA -0.129 3.769 4.340 -0.737 0.000 0.210 267 L C 2.730 179.572 176.870 -0.046 0.000 1.073 267 L CA 2.329 57.139 54.840 -0.051 0.000 0.748 267 L CB -0.799 41.228 42.059 -0.053 0.000 0.891 267 L HN 0.363 nan 8.230 nan 0.000 0.431 268 A N -0.279 122.519 122.820 -0.035 0.000 1.917 268 A HA -0.234 3.644 4.320 -0.737 0.000 0.219 268 A C 2.259 179.824 177.584 -0.032 0.000 1.182 268 A CA 2.370 54.395 52.037 -0.019 0.000 0.633 268 A CB -0.970 18.035 19.000 0.008 0.000 0.819 268 A HN 0.552 nan 8.150 nan 0.000 0.448 269 I N -1.266 119.268 120.570 -0.061 0.000 2.163 269 I HA -0.246 3.482 4.170 -0.737 0.000 0.240 269 I C 2.745 178.801 176.117 -0.101 0.000 1.081 269 I CA 1.524 62.765 61.300 -0.098 0.000 1.353 269 I CB -0.376 37.520 38.000 -0.174 0.000 1.054 269 I HN 0.238 nan 8.210 nan 0.000 0.407 270 R N 0.618 121.056 120.500 -0.103 0.000 2.120 270 R HA -0.158 3.740 4.340 -0.737 0.000 0.234 270 R C 2.176 178.415 176.300 -0.102 0.000 1.123 270 R CA 1.195 57.222 56.100 -0.121 0.000 0.975 270 R CB -0.211 30.028 30.300 -0.102 0.000 0.866 270 R HN 0.469 nan 8.270 nan 0.000 0.446 271 E N 0.531 120.692 120.200 -0.065 0.000 2.047 271 E HA -0.187 3.721 4.350 -0.737 0.000 0.191 271 E C 1.780 178.352 176.600 -0.046 0.000 0.987 271 E CA 1.155 57.528 56.400 -0.044 0.000 0.799 271 E CB 0.042 29.724 29.700 -0.029 0.000 0.752 271 E HN 0.289 nan 8.360 nan 0.000 0.449 272 K N -0.100 120.271 120.400 -0.047 0.000 2.217 272 K HA -0.033 3.846 4.320 -0.737 0.000 0.202 272 K C 1.893 178.457 176.600 -0.059 0.000 1.051 272 K CA 1.293 57.556 56.287 -0.040 0.000 0.952 272 K CB 0.206 32.691 32.500 -0.026 0.000 0.736 272 K HN 0.046 nan 8.250 nan 0.000 0.453 273 T N 0.075 114.572 114.554 -0.093 0.000 3.034 273 T HA 0.157 4.065 4.350 -0.737 0.000 0.248 273 T C 1.576 176.185 174.700 -0.153 0.000 1.040 273 T CA 0.366 62.392 62.100 -0.124 0.000 1.107 273 T CB 0.285 69.053 68.868 -0.166 0.000 0.932 273 T HN 0.029 nan 8.240 nan 0.000 0.474 274 L N 0.048 121.162 121.223 -0.182 0.000 2.642 274 L HA 0.517 4.415 4.340 -0.737 0.000 0.233 274 L C 1.155 177.970 176.870 -0.091 0.000 1.077 274 L CA -0.099 54.586 54.840 -0.259 0.000 0.879 274 L CB 0.219 41.908 42.059 -0.616 0.000 1.151 274 L HN 0.437 nan 8.230 nan 0.000 0.495 275 G N 1.160 109.931 108.800 -0.049 0.000 2.515 275 G HA2 -0.143 3.375 3.960 -0.737 0.000 0.686 275 G HA3 -0.143 3.375 3.960 -0.737 0.000 0.686 275 G C 0.292 175.203 174.900 0.018 0.000 1.274 275 G CA -0.107 44.994 45.100 0.002 0.000 0.874 275 G HN 0.116 nan 8.290 nan 0.000 0.631 276 K N -0.723 119.683 120.400 0.010 0.000 2.280 276 K HA -0.029 3.849 4.320 -0.737 0.000 0.202 276 K C 0.465 177.073 176.600 0.014 0.000 1.047 276 K CA 1.864 58.154 56.287 0.006 0.000 0.942 276 K CB 0.233 32.732 32.500 -0.002 0.000 0.739 276 K HN 0.294 nan 8.250 nan 0.000 0.457 277 D N 0.292 120.707 120.400 0.026 0.000 2.462 277 D HA 0.046 4.244 4.640 -0.737 0.000 0.221 277 D C -0.446 175.864 176.300 0.018 0.000 1.173 277 D CA -0.138 53.868 54.000 0.010 0.000 0.831 277 D CB -0.027 40.768 40.800 -0.007 0.000 1.001 277 D HN 0.238 nan 8.370 nan 0.000 0.499 278 H N 1.821 120.868 119.070 -0.039 0.000 2.764 278 H HA 0.048 4.161 4.556 -0.737 0.000 0.341 278 H C -1.394 173.908 175.328 -0.043 0.000 1.072 278 H CA -1.227 54.797 56.048 -0.041 0.000 1.444 278 H CB 1.732 31.468 29.762 -0.043 0.000 1.458 278 H HN -0.140 nan 8.280 nan 0.000 0.572 279 P HA -0.198 nan 4.420 nan 0.000 0.217 279 P C 1.015 178.322 177.300 0.011 0.000 1.151 279 P CA 1.927 64.925 63.100 -0.169 0.000 0.849 279 P CB -0.008 31.527 31.700 -0.274 0.000 0.787 280 A N -0.732 122.231 122.820 0.238 0.000 2.066 280 A HA -0.043 3.836 4.320 -0.737 0.000 0.218 280 A C 2.376 180.015 177.584 0.091 0.000 1.157 280 A CA 1.144 53.288 52.037 0.178 0.000 0.670 280 A CB -1.341 17.775 19.000 0.194 0.000 0.804 280 A HN 0.087 nan 8.150 nan 0.000 0.453 281 V N -0.430 119.547 119.914 0.105 0.000 2.407 281 V HA -0.160 3.518 4.120 -0.737 0.000 0.245 281 V C 3.011 179.106 176.094 0.003 0.000 1.041 281 V CA 1.617 63.935 62.300 0.031 0.000 1.040 281 V CB -0.986 30.857 31.823 0.033 0.000 0.671 281 V HN 0.584 nan 8.190 nan 0.000 0.455 282 A N 0.337 123.157 122.820 0.001 0.000 1.883 282 A HA -0.167 3.711 4.320 -0.737 0.000 0.217 282 A C 2.458 180.028 177.584 -0.023 0.000 1.186 282 A CA 2.210 54.234 52.037 -0.023 0.000 0.624 282 A CB -0.925 18.055 19.000 -0.034 0.000 0.822 282 A HN 0.563 nan 8.150 nan 0.000 0.444 283 A N -0.921 121.892 122.820 -0.011 0.000 1.917 283 A HA -0.151 3.727 4.320 -0.737 0.000 0.219 283 A C 2.319 179.895 177.584 -0.015 0.000 1.182 283 A CA 2.540 54.572 52.037 -0.009 0.000 0.633 283 A CB -1.373 17.629 19.000 0.003 0.000 0.819 283 A HN 0.474 nan 8.150 nan 0.000 0.448 284 T N 0.302 114.846 114.554 -0.017 0.000 2.737 284 T HA -0.066 3.842 4.350 -0.737 0.000 0.265 284 T C 1.838 176.505 174.700 -0.055 0.000 1.038 284 T CA 1.406 63.487 62.100 -0.031 0.000 1.144 284 T CB -0.403 68.445 68.868 -0.033 0.000 0.866 284 T HN 0.350 nan 8.240 nan 0.000 0.434 285 L N 1.257 122.444 121.223 -0.060 0.000 2.042 285 L HA -0.168 3.730 4.340 -0.737 0.000 0.210 285 L C 2.635 179.449 176.870 -0.094 0.000 1.076 285 L CA 1.376 56.164 54.840 -0.087 0.000 0.749 285 L CB -0.566 41.451 42.059 -0.071 0.000 0.893 285 L HN 0.278 nan 8.230 nan 0.000 0.432 286 N N 0.004 118.666 118.700 -0.064 0.000 2.106 286 N HA -0.194 4.104 4.740 -0.737 0.000 0.188 286 N C 1.645 177.128 175.510 -0.045 0.000 1.029 286 N CA 1.485 54.503 53.050 -0.053 0.000 0.848 286 N CB -0.089 38.377 38.487 -0.035 0.000 1.007 286 N HN 0.168 nan 8.380 nan 0.000 0.423 287 N N 0.259 118.940 118.700 -0.032 0.000 2.149 287 N HA -0.139 4.159 4.740 -0.737 0.000 0.188 287 N C 1.564 177.059 175.510 -0.025 0.000 1.019 287 N CA 0.608 53.652 53.050 -0.011 0.000 0.857 287 N CB -0.492 37.996 38.487 0.002 0.000 0.997 287 N HN 0.282 nan 8.380 nan 0.000 0.426 288 L N 1.157 122.330 121.223 -0.083 0.000 2.083 288 L HA -0.018 3.880 4.340 -0.737 0.000 0.209 288 L C 2.087 178.812 176.870 -0.242 0.000 1.083 288 L CA 1.445 56.182 54.840 -0.172 0.000 0.752 288 L CB -0.899 40.999 42.059 -0.268 0.000 0.899 288 L HN 0.109 nan 8.230 nan 0.000 0.433 289 A N -1.367 121.340 122.820 -0.189 0.000 1.898 289 A HA -0.102 3.776 4.320 -0.737 0.000 0.216 289 A C 2.246 179.831 177.584 0.001 0.000 1.181 289 A CA 1.678 53.643 52.037 -0.120 0.000 0.620 289 A CB -0.984 17.963 19.000 -0.088 0.000 0.819 289 A HN 0.278 nan 8.150 nan 0.000 0.442 290 V N 0.307 120.224 119.914 0.004 0.000 2.287 290 V HA -0.303 3.375 4.120 -0.737 0.000 0.248 290 V C 2.583 178.705 176.094 0.046 0.000 1.053 290 V CA 2.161 64.481 62.300 0.033 0.000 1.027 290 V CB -0.865 30.980 31.823 0.036 0.000 0.646 290 V HN 0.577 nan 8.190 nan 0.000 0.447 291 L N -1.755 119.517 121.223 0.083 0.000 2.046 291 L HA -0.199 3.699 4.340 -0.737 0.000 0.208 291 L C 2.473 179.441 176.870 0.163 0.000 1.077 291 L CA 1.896 56.819 54.840 0.140 0.000 0.747 291 L CB -0.693 41.493 42.059 0.211 0.000 0.896 291 L HN 0.313 nan 8.230 nan 0.000 0.432 292 Y N 0.159 120.430 120.300 -0.048 0.000 2.151 292 Y HA -0.269 3.836 4.550 -0.741 0.000 0.284 292 Y C 2.611 178.390 175.900 -0.201 0.000 1.166 292 Y CA 0.681 58.723 58.100 -0.097 0.000 1.163 292 Y CB -0.483 37.936 38.460 -0.069 0.000 0.974 292 Y HN 0.230 nan 8.280 nan 0.000 0.511 293 G N -0.250 108.550 108.800 0.000 0.000 2.422 293 G HA2 -0.317 3.201 3.960 -0.737 0.000 0.218 293 G HA3 -0.317 3.201 3.960 -0.737 0.000 0.218 293 G C 1.510 176.283 174.900 -0.213 0.000 1.146 293 G CA 1.117 46.136 45.100 -0.135 0.000 0.769 293 G HN 0.197 nan 8.290 nan 0.000 0.547 294 K N 0.734 121.031 120.400 -0.172 0.000 2.209 294 K HA 0.018 3.896 4.320 -0.737 0.000 0.204 294 K C 2.268 178.679 176.600 -0.314 0.000 1.048 294 K CA 0.768 56.876 56.287 -0.299 0.000 0.940 294 K CB -0.169 31.997 32.500 -0.557 0.000 0.729 294 K HN 0.225 nan 8.250 nan 0.000 0.451 295 R N -1.166 119.176 120.500 -0.264 0.000 2.310 295 R HA 0.134 4.032 4.340 -0.737 0.000 0.202 295 R C 0.619 176.750 176.300 -0.281 0.000 0.933 295 R CA 0.595 56.564 56.100 -0.219 0.000 1.054 295 R CB 0.264 30.464 30.300 -0.168 0.000 0.985 295 R HN 0.439 nan 8.270 nan 0.000 0.489 296 G N 1.961 110.490 108.800 -0.451 0.000 2.148 296 G HA2 -0.310 3.208 3.960 -0.737 0.000 0.254 296 G HA3 -0.310 3.208 3.960 -0.737 0.000 0.254 296 G C 0.196 174.629 174.900 -0.779 0.000 0.981 296 G CA 0.367 45.056 45.100 -0.686 0.000 0.670 296 G HN 0.195 nan 8.290 nan 0.000 0.528 297 K N 0.984 121.025 120.400 -0.599 0.000 2.222 297 K HA 0.598 4.476 4.320 -0.737 0.000 0.243 297 K C 0.986 177.428 176.600 -0.264 0.000 1.160 297 K CA -0.972 55.092 56.287 -0.372 0.000 1.090 297 K CB -0.710 31.582 32.500 -0.347 0.000 1.694 297 K HN 0.391 nan 8.250 nan 0.000 0.361 298 Y N 0.867 121.177 120.300 0.016 0.000 2.286 298 Y HA -0.022 4.096 4.550 -0.719 0.000 0.293 298 Y C 2.067 177.991 175.900 0.040 0.000 1.124 298 Y CA 0.715 58.834 58.100 0.031 0.000 1.178 298 Y CB 0.011 38.477 38.460 0.011 0.000 1.010 298 Y HN 0.416 nan 8.280 nan 0.000 0.536 299 K N 0.852 121.352 120.400 0.168 0.000 2.020 299 K HA -0.259 3.619 4.320 -0.737 0.000 0.212 299 K C 1.892 178.554 176.600 0.104 0.000 1.050 299 K CA 2.000 58.352 56.287 0.109 0.000 0.929 299 K CB -0.146 32.397 32.500 0.071 0.000 0.714 299 K HN 0.329 nan 8.250 nan 0.000 0.443 300 E N -0.776 119.494 120.200 0.117 0.000 2.285 300 E HA -0.078 3.830 4.350 -0.737 0.000 0.194 300 E C 1.654 178.410 176.600 0.260 0.000 0.997 300 E CA 0.534 57.049 56.400 0.191 0.000 0.845 300 E CB 0.162 29.994 29.700 0.221 0.000 0.782 300 E HN 0.411 nan 8.360 nan 0.000 0.491 301 A N 1.123 124.097 122.820 0.258 0.000 2.014 301 A HA -0.188 3.690 4.320 -0.737 0.000 0.218 301 A C 1.948 179.560 177.584 0.046 0.000 1.163 301 A CA 1.247 53.369 52.037 0.142 0.000 0.652 301 A CB -0.272 18.825 19.000 0.162 0.000 0.808 301 A HN 0.245 nan 8.150 nan 0.000 0.449 302 E N 0.101 120.340 120.200 0.065 0.000 2.038 302 E HA -0.163 3.745 4.350 -0.737 0.000 0.195 302 E C -0.746 175.853 176.600 -0.002 0.000 1.000 302 E CA 1.597 58.011 56.400 0.023 0.000 0.803 302 E CB -0.614 29.113 29.700 0.045 0.000 0.750 302 E HN 0.419 nan 8.360 nan 0.000 0.448 303 P HA -0.160 nan 4.420 nan 0.000 0.215 303 P C 1.270 178.553 177.300 -0.028 0.000 1.153 303 P CA 1.267 64.366 63.100 -0.001 0.000 0.853 303 P CB -0.087 31.620 31.700 0.012 0.000 0.788 304 L N -1.546 119.648 121.223 -0.048 0.000 2.083 304 L HA -0.197 3.701 4.340 -0.737 0.000 0.209 304 L C 2.741 179.564 176.870 -0.079 0.000 1.083 304 L CA 1.284 56.073 54.840 -0.084 0.000 0.752 304 L CB -1.312 40.652 42.059 -0.158 0.000 0.899 304 L HN 0.117 nan 8.230 nan 0.000 0.433 305 C N 0.347 119.602 119.300 -0.076 0.000 2.466 305 C HA -0.102 3.916 4.460 -0.737 0.000 0.278 305 C C 2.909 177.843 174.990 -0.092 0.000 1.288 305 C CA 0.698 59.663 59.018 -0.089 0.000 1.722 305 C CB -0.491 27.188 27.740 -0.103 0.000 2.017 305 C HN 0.407 nan 8.230 nan 0.000 0.488 306 K N 0.046 120.401 120.400 -0.075 0.000 2.057 306 K HA -0.178 3.700 4.320 -0.737 0.000 0.207 306 K C 2.354 178.932 176.600 -0.037 0.000 1.049 306 K CA 1.363 57.620 56.287 -0.050 0.000 0.931 306 K CB -0.317 32.175 32.500 -0.013 0.000 0.714 306 K HN 0.470 nan 8.250 nan 0.000 0.440 307 R N 0.763 121.240 120.500 -0.038 0.000 2.075 307 R HA -0.104 3.794 4.340 -0.737 0.000 0.232 307 R C 2.207 178.484 176.300 -0.040 0.000 1.126 307 R CA 1.316 57.396 56.100 -0.034 0.000 0.963 307 R CB -0.182 30.098 30.300 -0.034 0.000 0.858 307 R HN 0.186 nan 8.270 nan 0.000 0.435 308 A N 0.821 123.611 122.820 -0.050 0.000 1.972 308 A HA -0.157 3.721 4.320 -0.737 0.000 0.219 308 A C 1.991 179.544 177.584 -0.052 0.000 1.169 308 A CA 1.147 53.153 52.037 -0.051 0.000 0.635 308 A CB -0.478 18.488 19.000 -0.057 0.000 0.810 308 A HN 0.390 nan 8.150 nan 0.000 0.446 309 L N -0.343 120.847 121.223 -0.056 0.000 2.056 309 L HA -0.080 3.818 4.340 -0.737 0.000 0.207 309 L C 2.134 178.979 176.870 -0.042 0.000 1.078 309 L CA 2.408 57.217 54.840 -0.052 0.000 0.749 309 L CB -0.531 41.496 42.059 -0.053 0.000 0.901 309 L HN 0.381 nan 8.230 nan 0.000 0.433 310 E N -0.183 119.997 120.200 -0.033 0.000 2.085 310 E HA -0.219 3.689 4.350 -0.737 0.000 0.194 310 E C 2.132 178.708 176.600 -0.040 0.000 0.994 310 E CA 1.994 58.376 56.400 -0.030 0.000 0.801 310 E CB -0.271 29.416 29.700 -0.022 0.000 0.743 310 E HN 0.565 nan 8.360 nan 0.000 0.453 311 I N -0.117 120.428 120.570 -0.042 0.000 2.252 311 I HA -0.237 3.491 4.170 -0.737 0.000 0.245 311 I C 2.370 178.449 176.117 -0.063 0.000 1.102 311 I CA 0.818 62.089 61.300 -0.049 0.000 1.385 311 I CB -0.057 37.916 38.000 -0.044 0.000 1.064 311 I HN -0.019 nan 8.210 nan 0.000 0.414 312 R N 1.124 121.586 120.500 -0.063 0.000 2.081 312 R HA -0.149 3.749 4.340 -0.737 0.000 0.235 312 R C 2.085 178.338 176.300 -0.079 0.000 1.131 312 R CA 1.532 57.588 56.100 -0.073 0.000 0.960 312 R CB -0.321 29.944 30.300 -0.058 0.000 0.856 312 R HN 0.363 nan 8.270 nan 0.000 0.436 313 E N -0.132 120.023 120.200 -0.075 0.000 2.058 313 E HA -0.220 3.688 4.350 -0.737 0.000 0.194 313 E C 1.834 178.387 176.600 -0.079 0.000 0.997 313 E CA 1.072 57.419 56.400 -0.089 0.000 0.801 313 E CB -0.061 29.584 29.700 -0.093 0.000 0.746 313 E HN 0.063 nan 8.360 nan 0.000 0.450 314 K N 0.732 121.092 120.400 -0.067 0.000 2.032 314 K HA -0.136 3.742 4.320 -0.737 0.000 0.209 314 K C 2.106 178.666 176.600 -0.067 0.000 1.048 314 K CA 1.052 57.304 56.287 -0.058 0.000 0.927 314 K CB -0.343 32.127 32.500 -0.050 0.000 0.712 314 K HN 0.047 nan 8.250 nan 0.000 0.441 315 V N 0.821 120.685 119.914 -0.084 0.000 2.488 315 V HA -0.136 3.542 4.120 -0.737 0.000 0.246 315 V C 2.105 178.127 176.094 -0.119 0.000 1.046 315 V CA 1.236 63.474 62.300 -0.102 0.000 1.053 315 V CB -0.093 31.655 31.823 -0.125 0.000 0.679 315 V HN 0.199 nan 8.190 nan 0.000 0.458 316 L N -0.837 120.305 121.223 -0.134 0.000 2.638 316 L HA 0.583 4.481 4.340 -0.737 0.000 0.232 316 L C 0.944 177.770 176.870 -0.073 0.000 1.099 316 L CA 0.624 55.352 54.840 -0.186 0.000 0.883 316 L CB 0.294 42.142 42.059 -0.350 0.000 1.136 316 L HN 0.457 nan 8.230 nan 0.000 0.492 317 G N 0.282 109.052 108.800 -0.051 0.000 2.629 317 G HA2 -0.174 3.344 3.960 -0.737 0.000 0.686 317 G HA3 -0.174 3.344 3.960 -0.737 0.000 0.686 317 G C 0.005 174.852 174.900 -0.089 0.000 1.232 317 G CA -0.460 44.625 45.100 -0.025 0.000 0.803 317 G HN -0.043 nan 8.290 nan 0.000 0.638 318 K N -0.510 119.753 120.400 -0.227 0.000 2.147 318 K HA 0.037 3.915 4.320 -0.737 0.000 0.205 318 K C 1.246 177.469 176.600 -0.627 0.000 1.049 318 K CA 1.688 57.645 56.287 -0.550 0.000 0.936 318 K CB -0.110 31.801 32.500 -0.981 0.000 0.722 318 K HN 0.437 nan 8.250 nan 0.000 0.446 319 F N -0.891 119.071 119.950 0.019 0.000 2.735 319 F HA 0.124 4.207 4.527 -0.740 0.000 0.304 319 F C 0.600 176.405 175.800 0.009 0.000 1.119 319 F CA -0.634 57.364 58.000 -0.004 0.000 1.280 319 F CB 0.181 39.173 39.000 -0.013 0.000 0.994 319 F HN 0.002 nan 8.300 nan 0.000 0.520 320 H N 3.016 122.119 119.070 0.054 0.000 2.722 320 H HA 0.085 4.197 4.556 -0.739 0.000 0.328 320 H C -1.747 173.582 175.328 0.001 0.000 1.067 320 H CA -1.386 54.680 56.048 0.030 0.000 1.447 320 H CB 1.683 31.446 29.762 0.003 0.000 1.469 320 H HN -0.039 nan 8.280 nan 0.000 0.544 321 P HA -0.198 nan 4.420 nan 0.000 0.218 321 P C 0.800 178.078 177.300 -0.036 0.000 1.152 321 P CA 1.414 64.411 63.100 -0.170 0.000 0.857 321 P CB 0.310 31.884 31.700 -0.210 0.000 0.787 322 D N -1.547 118.925 120.400 0.121 0.000 2.310 322 D HA -0.064 4.134 4.640 -0.737 0.000 0.212 322 D C 1.818 178.159 176.300 0.068 0.000 0.965 322 D CA 0.660 54.751 54.000 0.152 0.000 0.879 322 D CB -0.313 40.635 40.800 0.246 0.000 0.921 322 D HN 0.084 nan 8.370 nan 0.000 0.510 323 V N 1.120 121.060 119.914 0.043 0.000 2.488 323 V HA -0.123 3.555 4.120 -0.737 0.000 0.246 323 V C 2.521 178.567 176.094 -0.080 0.000 1.046 323 V CA 1.371 63.654 62.300 -0.028 0.000 1.053 323 V CB -0.489 31.305 31.823 -0.047 0.000 0.679 323 V HN 0.155 nan 8.190 nan 0.000 0.458 324 A N 0.083 122.816 122.820 -0.144 0.000 1.883 324 A HA -0.285 3.593 4.320 -0.737 0.000 0.217 324 A C 2.292 179.805 177.584 -0.118 0.000 1.186 324 A CA 2.320 54.188 52.037 -0.281 0.000 0.624 324 A CB -0.479 18.078 19.000 -0.739 0.000 0.822 324 A HN 0.483 nan 8.150 nan 0.000 0.444 325 K N -1.190 119.201 120.400 -0.013 0.000 2.211 325 K HA -0.179 3.699 4.320 -0.737 0.000 0.203 325 K C 2.259 178.867 176.600 0.013 0.000 1.050 325 K CA 1.480 57.809 56.287 0.070 0.000 0.945 325 K CB -0.063 32.494 32.500 0.095 0.000 0.732 325 K HN 0.460 nan 8.250 nan 0.000 0.451 326 Q N 0.595 120.380 119.800 -0.025 0.000 2.083 326 Q HA -0.019 3.879 4.340 -0.737 0.000 0.198 326 Q C 1.732 177.664 176.000 -0.114 0.000 0.969 326 Q CA 1.313 57.080 55.803 -0.060 0.000 0.838 326 Q CB -0.020 28.683 28.738 -0.059 0.000 0.900 326 Q HN 0.323 nan 8.270 nan 0.000 0.436 327 L N 0.396 121.556 121.223 -0.106 0.000 2.141 327 L HA -0.154 3.744 4.340 -0.737 0.000 0.209 327 L C 2.309 179.092 176.870 -0.146 0.000 1.094 327 L CA 0.985 55.746 54.840 -0.133 0.000 0.763 327 L CB -0.493 41.534 42.059 -0.052 0.000 0.908 327 L HN 0.358 nan 8.230 nan 0.000 0.437 328 N N 0.231 118.900 118.700 -0.052 0.000 2.120 328 N HA -0.175 4.123 4.740 -0.737 0.000 0.188 328 N C 1.553 177.012 175.510 -0.086 0.000 1.024 328 N CA 1.220 54.271 53.050 0.002 0.000 0.852 328 N CB -0.025 38.562 38.487 0.166 0.000 1.003 328 N HN 0.325 nan 8.380 nan 0.000 0.424 329 N N 1.148 119.799 118.700 -0.081 0.000 2.120 329 N HA -0.101 4.197 4.740 -0.737 0.000 0.188 329 N C 1.651 177.059 175.510 -0.170 0.000 1.024 329 N CA 0.318 53.315 53.050 -0.089 0.000 0.852 329 N CB -0.583 37.865 38.487 -0.064 0.000 1.003 329 N HN 0.175 nan 8.380 nan 0.000 0.424 330 L N 1.111 122.159 121.223 -0.292 0.000 2.042 330 L HA -0.042 3.856 4.340 -0.737 0.000 0.210 330 L C 2.066 178.695 176.870 -0.401 0.000 1.076 330 L CA 1.463 56.016 54.840 -0.478 0.000 0.749 330 L CB -1.502 39.965 42.059 -0.987 0.000 0.893 330 L HN 0.121 nan 8.230 nan 0.000 0.432 331 A N -0.948 121.637 122.820 -0.392 0.000 1.877 331 A HA -0.216 3.662 4.320 -0.737 0.000 0.216 331 A C 2.232 179.628 177.584 -0.313 0.000 1.186 331 A CA 1.661 53.436 52.037 -0.436 0.000 0.620 331 A CB -0.796 17.482 19.000 -1.204 0.000 0.822 331 A HN 0.365 nan 8.150 nan 0.000 0.443 332 L N -1.190 119.892 121.223 -0.236 0.000 2.131 332 L HA -0.076 3.822 4.340 -0.737 0.000 0.210 332 L C 2.236 179.032 176.870 -0.123 0.000 1.092 332 L CA 1.300 56.077 54.840 -0.104 0.000 0.759 332 L CB -0.532 41.508 42.059 -0.031 0.000 0.903 332 L HN 0.342 nan 8.230 nan 0.000 0.435 333 L N -1.650 119.510 121.223 -0.106 0.000 2.109 333 L HA -0.177 3.721 4.340 -0.737 0.000 0.207 333 L C 2.410 179.234 176.870 -0.077 0.000 1.086 333 L CA 1.431 56.237 54.840 -0.055 0.000 0.760 333 L CB -0.634 41.415 42.059 -0.017 0.000 0.910 333 L HN 0.298 nan 8.230 nan 0.000 0.437 334 C N -1.600 117.660 119.300 -0.066 0.000 2.464 334 C HA -0.080 3.938 4.460 -0.737 0.000 0.278 334 C C 2.721 177.678 174.990 -0.055 0.000 1.375 334 C CA 0.378 59.386 59.018 -0.017 0.000 1.761 334 C CB -0.500 27.284 27.740 0.073 0.000 1.944 334 C HN 0.596 nan 8.230 nan 0.000 0.509 335 Q N 1.229 120.974 119.800 -0.091 0.000 2.046 335 Q HA -0.138 3.760 4.340 -0.737 0.000 0.200 335 Q C 1.804 177.712 176.000 -0.154 0.000 0.975 335 Q CA 1.358 57.110 55.803 -0.085 0.000 0.836 335 Q CB -0.122 28.584 28.738 -0.052 0.000 0.896 335 Q HN 0.630 nan 8.270 nan 0.000 0.428 336 N N 0.130 118.643 118.700 -0.311 0.000 2.520 336 N HA -0.121 4.177 4.740 -0.737 0.000 0.185 336 N C 1.115 176.431 175.510 -0.324 0.000 1.068 336 N CA 0.887 53.628 53.050 -0.515 0.000 0.911 336 N CB 0.122 37.796 38.487 -1.356 0.000 0.961 336 N HN 0.443 nan 8.380 nan 0.000 0.446 337 Q N -0.714 118.984 119.800 -0.170 0.000 2.402 337 Q HA 0.147 4.045 4.340 -0.737 0.000 0.206 337 Q C 0.711 176.697 176.000 -0.024 0.000 0.919 337 Q CA 0.299 56.080 55.803 -0.037 0.000 0.923 337 Q CB 0.649 29.394 28.738 0.012 0.000 1.048 337 Q HN 0.339 nan 8.270 nan 0.000 0.515 338 G N 2.078 110.854 108.800 -0.041 0.000 2.137 338 G HA2 -0.269 3.249 3.960 -0.737 0.000 0.237 338 G HA3 -0.269 3.249 3.960 -0.737 0.000 0.237 338 G C -0.040 174.857 174.900 -0.006 0.000 1.002 338 G CA -0.050 45.039 45.100 -0.020 0.000 0.702 338 G HN 0.173 nan 8.290 nan 0.000 0.515 339 K N 0.653 121.052 120.400 -0.001 0.000 2.307 339 K HA 0.532 4.410 4.320 -0.737 0.000 0.240 339 K C 1.861 178.469 176.600 0.013 0.000 1.214 339 K CA 0.188 56.480 56.287 0.009 0.000 1.149 339 K CB 0.401 32.913 32.500 0.020 0.000 1.668 339 K HN 0.396 nan 8.250 nan 0.000 0.314 340 A N 2.063 124.889 122.820 0.010 0.000 1.986 340 A HA -0.232 3.646 4.320 -0.737 0.000 0.220 340 A C 1.909 179.509 177.584 0.027 0.000 1.171 340 A CA 1.505 53.553 52.037 0.019 0.000 0.640 340 A CB -0.111 18.900 19.000 0.018 0.000 0.811 340 A HN 0.634 nan 8.150 nan 0.000 0.451 341 E N -0.546 119.663 120.200 0.016 0.000 2.072 341 E HA -0.160 3.748 4.350 -0.737 0.000 0.191 341 E C 2.053 178.649 176.600 -0.007 0.000 0.985 341 E CA 1.116 57.523 56.400 0.011 0.000 0.801 341 E CB -0.073 29.621 29.700 -0.010 0.000 0.750 341 E HN 0.639 nan 8.360 nan 0.000 0.452 342 E N 0.383 120.571 120.200 -0.020 0.000 2.047 342 E HA -0.145 3.763 4.350 -0.737 0.000 0.191 342 E C 2.393 178.997 176.600 0.007 0.000 0.987 342 E CA 0.891 57.258 56.400 -0.055 0.000 0.799 342 E CB -0.252 29.478 29.700 0.049 0.000 0.752 342 E HN 0.133 nan 8.360 nan 0.000 0.449 343 V N 1.865 121.818 119.914 0.065 0.000 2.278 343 V HA -0.304 3.374 4.120 -0.737 0.000 0.251 343 V C 2.424 178.546 176.094 0.046 0.000 1.062 343 V CA 2.195 64.519 62.300 0.040 0.000 1.038 343 V CB -0.620 31.223 31.823 0.033 0.000 0.646 343 V HN 0.279 nan 8.190 nan 0.000 0.447 344 E N -0.906 119.325 120.200 0.052 0.000 2.033 344 E HA -0.307 3.601 4.350 -0.737 0.000 0.199 344 E C 2.170 178.804 176.600 0.056 0.000 1.011 344 E CA 2.160 58.594 56.400 0.057 0.000 0.815 344 E CB -0.317 29.438 29.700 0.092 0.000 0.755 344 E HN 0.729 nan 8.360 nan 0.000 0.451 345 Y N -0.227 119.993 120.300 -0.133 0.000 2.165 345 Y HA -0.300 3.803 4.550 -0.744 0.000 0.286 345 Y C 1.800 177.583 175.900 -0.195 0.000 1.155 345 Y CA 2.005 59.973 58.100 -0.221 0.000 1.164 345 Y CB -0.393 37.819 38.460 -0.414 0.000 0.978 345 Y HN 0.178 nan 8.280 nan 0.000 0.513 346 Y N -2.115 118.174 120.300 -0.019 0.000 2.220 346 Y HA -0.254 3.838 4.550 -0.763 0.000 0.291 346 Y C 2.305 178.118 175.900 -0.145 0.000 1.129 346 Y CA 1.426 59.442 58.100 -0.141 0.000 1.161 346 Y CB -0.662 37.717 38.460 -0.134 0.000 0.997 346 Y HN 0.110 nan 8.280 nan 0.000 0.522 347 Y N -0.054 120.287 120.300 0.068 0.000 2.145 347 Y HA -0.270 4.288 4.550 0.014 0.000 0.286 347 Y C 2.563 178.444 175.900 -0.033 0.000 1.145 347 Y CA 0.926 59.032 58.100 0.011 0.000 1.148 347 Y CB -0.162 38.278 38.460 -0.033 0.000 0.981 347 Y HN -0.025 nan 8.280 nan 0.000 0.507 348 R N -0.163 120.386 120.500 0.083 0.000 2.083 348 R HA -0.175 3.723 4.340 -0.737 0.000 0.237 348 R C 2.321 178.587 176.300 -0.057 0.000 1.137 348 R CA 1.273 57.372 56.100 -0.002 0.000 0.951 348 R CB -0.240 30.038 30.300 -0.038 0.000 0.851 348 R HN 0.198 nan 8.270 nan 0.000 0.434 349 R N 0.237 120.633 120.500 -0.174 0.000 2.091 349 R HA -0.095 3.803 4.340 -0.737 0.000 0.238 349 R C 2.186 178.442 176.300 -0.075 0.000 1.136 349 R CA 1.633 57.626 56.100 -0.178 0.000 0.959 349 R CB -0.619 29.491 30.300 -0.317 0.000 0.856 349 R HN 0.273 nan 8.270 nan 0.000 0.437 350 A N 1.003 123.802 122.820 -0.036 0.000 1.873 350 A HA -0.132 3.746 4.320 -0.737 0.000 0.215 350 A C 2.225 179.760 177.584 -0.082 0.000 1.186 350 A CA 0.954 52.932 52.037 -0.097 0.000 0.616 350 A CB -0.565 18.464 19.000 0.047 0.000 0.823 350 A HN 0.227 nan 8.150 nan 0.000 0.442 351 L N 0.201 121.489 121.223 0.110 0.000 2.013 351 L HA -0.225 3.673 4.340 -0.737 0.000 0.212 351 L C 2.323 179.249 176.870 0.094 0.000 1.073 351 L CA 2.748 57.689 54.840 0.168 0.000 0.753 351 L CB -0.584 41.541 42.059 0.110 0.000 0.890 351 L HN 0.619 nan 8.230 nan 0.000 0.432 352 E N -0.453 119.771 120.200 0.041 0.000 2.097 352 E HA -0.274 3.634 4.350 -0.737 0.000 0.196 352 E C 2.141 178.764 176.600 0.038 0.000 1.000 352 E CA 2.160 58.583 56.400 0.038 0.000 0.804 352 E CB -0.233 29.500 29.700 0.054 0.000 0.740 352 E HN 0.675 nan 8.360 nan 0.000 0.454 353 I N -0.512 120.066 120.570 0.013 0.000 2.286 353 I HA -0.234 3.494 4.170 -0.737 0.000 0.245 353 I C 1.952 178.057 176.117 -0.021 0.000 1.104 353 I CA 0.934 62.229 61.300 -0.009 0.000 1.397 353 I CB -0.401 37.536 38.000 -0.105 0.000 1.072 353 I HN 0.183 nan 8.210 nan 0.000 0.417 354 Y N 0.942 121.265 120.300 0.038 0.000 2.089 354 Y HA -0.230 3.860 4.550 -0.767 0.000 0.282 354 Y C 2.750 178.654 175.900 0.007 0.000 1.139 354 Y CA 0.887 58.998 58.100 0.018 0.000 1.123 354 Y CB -0.407 38.065 38.460 0.019 0.000 0.980 354 Y HN 0.103 nan 8.280 nan 0.000 0.493 355 A N -0.620 122.305 122.820 0.175 0.000 2.125 355 A HA -0.130 3.748 4.320 -0.737 0.000 0.219 355 A C 1.944 179.556 177.584 0.047 0.000 1.156 355 A CA 2.072 54.164 52.037 0.090 0.000 0.671 355 A CB -0.841 18.199 19.000 0.066 0.000 0.794 355 A HN 0.450 nan 8.150 nan 0.000 0.459 356 T N -1.502 113.071 114.554 0.031 0.000 3.252 356 T HA 0.050 3.958 4.350 -0.737 0.000 0.233 356 T C 2.045 176.742 174.700 -0.005 0.000 0.975 356 T CA 0.353 62.446 62.100 -0.013 0.000 1.318 356 T CB -0.222 68.602 68.868 -0.072 0.000 1.014 356 T HN 0.226 nan 8.240 nan 0.000 0.418 357 R N 0.728 121.228 120.500 -0.001 0.000 2.103 357 R HA -0.007 3.892 4.340 -0.737 0.000 0.234 357 R C 0.936 177.246 176.300 0.017 0.000 1.132 357 R CA 1.021 57.121 56.100 0.001 0.000 0.925 357 R CB -1.221 29.078 30.300 -0.002 0.000 0.842 357 R HN 0.263 nan 8.270 nan 0.000 0.430 358 L N -0.409 120.845 121.223 0.051 0.000 2.475 358 L HA 0.258 4.157 4.340 -0.737 0.000 0.253 358 L C 1.283 178.178 176.870 0.042 0.000 1.198 358 L CA -0.102 54.768 54.840 0.051 0.000 0.814 358 L CB -0.635 41.472 42.059 0.080 0.000 1.134 358 L HN 0.218 nan 8.230 nan 0.000 0.478 359 G N 0.569 109.386 108.800 0.028 0.000 2.491 359 G HA2 0.238 3.756 3.960 -0.737 0.000 0.238 359 G HA3 0.238 3.756 3.960 -0.737 0.000 0.238 359 G C -1.478 173.439 174.900 0.027 0.000 1.277 359 G CA -0.606 44.507 45.100 0.021 0.000 0.851 359 G HN 0.590 nan 8.290 nan 0.000 0.573 360 P HA -0.138 nan 4.420 nan 0.000 0.216 360 P C 0.569 177.886 177.300 0.028 0.000 1.154 360 P CA 1.578 64.696 63.100 0.030 0.000 0.865 360 P CB 0.025 31.741 31.700 0.027 0.000 0.789 361 D N -0.511 119.903 120.400 0.023 0.000 3.168 361 D HA 0.095 4.293 4.640 -0.737 0.000 0.255 361 D C -0.166 176.137 176.300 0.005 0.000 1.314 361 D CA -0.550 53.462 54.000 0.019 0.000 0.900 361 D CB -0.816 40.000 40.800 0.027 0.000 1.072 361 D HN 0.078 nan 8.370 nan 0.000 0.487 362 D N 1.040 121.438 120.400 -0.004 0.000 2.177 362 D HA 0.111 4.309 4.640 -0.737 0.000 0.247 362 D C -1.299 174.965 176.300 -0.059 0.000 1.063 362 D CA -2.143 51.842 54.000 -0.024 0.000 0.867 362 D CB 2.176 42.967 40.800 -0.015 0.000 1.168 362 D HN -0.149 nan 8.370 nan 0.000 0.445 363 P HA -0.246 nan 4.420 nan 0.000 0.222 363 P C 0.934 178.146 177.300 -0.147 0.000 1.159 363 P CA 1.434 64.484 63.100 -0.083 0.000 0.920 363 P CB 0.118 31.773 31.700 -0.075 0.000 0.793 364 N N -0.742 117.805 118.700 -0.255 0.000 2.289 364 N HA -0.087 4.211 4.740 -0.737 0.000 0.184 364 N C 1.708 176.967 175.510 -0.419 0.000 1.016 364 N CA 1.010 53.759 53.050 -0.501 0.000 0.872 364 N CB -0.365 37.492 38.487 -1.050 0.000 0.973 364 N HN 0.097 nan 8.380 nan 0.000 0.433 365 V N 1.665 121.453 119.914 -0.211 0.000 2.307 365 V HA -0.177 3.501 4.120 -0.737 0.000 0.245 365 V C 2.538 178.597 176.094 -0.058 0.000 1.045 365 V CA 1.860 64.120 62.300 -0.067 0.000 1.024 365 V CB -0.782 31.041 31.823 -0.001 0.000 0.651 365 V HN 0.280 nan 8.190 nan 0.000 0.449 366 A N -0.393 122.392 122.820 -0.057 0.000 1.930 366 A HA -0.191 3.687 4.320 -0.737 0.000 0.217 366 A C 2.218 179.768 177.584 -0.057 0.000 1.175 366 A CA 1.842 53.859 52.037 -0.033 0.000 0.627 366 A CB -0.425 18.570 19.000 -0.008 0.000 0.815 366 A HN 0.459 nan 8.150 nan 0.000 0.443 367 K N -0.347 119.998 120.400 -0.092 0.000 2.032 367 K HA -0.098 3.780 4.320 -0.737 0.000 0.209 367 K C 2.049 178.563 176.600 -0.143 0.000 1.048 367 K CA 2.191 58.415 56.287 -0.104 0.000 0.927 367 K CB -0.603 31.825 32.500 -0.120 0.000 0.712 367 K HN 0.507 nan 8.250 nan 0.000 0.441 368 T N 0.552 115.018 114.554 -0.146 0.000 2.821 368 T HA -0.064 3.844 4.350 -0.737 0.000 0.267 368 T C 1.596 176.146 174.700 -0.251 0.000 1.046 368 T CA 1.085 63.076 62.100 -0.181 0.000 1.139 368 T CB -0.059 68.834 68.868 0.042 0.000 0.871 368 T HN 0.192 nan 8.240 nan 0.000 0.454 369 K N 1.126 121.439 120.400 -0.145 0.000 2.057 369 K HA -0.020 3.859 4.320 -0.737 0.000 0.207 369 K C 2.400 178.892 176.600 -0.179 0.000 1.049 369 K CA 0.920 57.121 56.287 -0.143 0.000 0.931 369 K CB -0.125 32.331 32.500 -0.072 0.000 0.714 369 K HN 0.244 nan 8.250 nan 0.000 0.440 370 N N 1.069 119.705 118.700 -0.107 0.000 2.120 370 N HA -0.131 4.167 4.740 -0.737 0.000 0.188 370 N C 1.471 176.891 175.510 -0.150 0.000 1.024 370 N CA 1.063 54.095 53.050 -0.031 0.000 0.852 370 N CB -0.190 38.315 38.487 0.030 0.000 1.003 370 N HN 0.227 nan 8.380 nan 0.000 0.424 371 N N 1.307 119.824 118.700 -0.305 0.000 2.188 371 N HA -0.119 4.179 4.740 -0.737 0.000 0.184 371 N C 1.800 176.963 175.510 -0.577 0.000 1.018 371 N CA 0.432 53.197 53.050 -0.476 0.000 0.858 371 N CB -0.448 37.560 38.487 -0.798 0.000 0.989 371 N HN 0.195 nan 8.380 nan 0.000 0.426 372 L N 1.044 121.880 121.223 -0.645 0.000 2.141 372 L HA 0.075 3.973 4.340 -0.737 0.000 0.209 372 L C 2.013 178.516 176.870 -0.613 0.000 1.094 372 L CA 1.186 55.692 54.840 -0.558 0.000 0.763 372 L CB -0.699 41.082 42.059 -0.463 0.000 0.908 372 L HN 0.091 nan 8.230 nan 0.000 0.437 373 A N -1.989 120.592 122.820 -0.398 0.000 1.969 373 A HA -0.141 3.737 4.320 -0.737 0.000 0.218 373 A C 2.484 179.995 177.584 -0.120 0.000 1.169 373 A CA 1.641 53.506 52.037 -0.287 0.000 0.635 373 A CB -0.758 17.950 19.000 -0.487 0.000 0.810 373 A HN 0.452 nan 8.150 nan 0.000 0.445 374 S N -1.487 114.156 115.700 -0.096 0.000 2.387 374 S HA -0.155 3.873 4.470 -0.737 0.000 0.226 374 S C 2.018 176.597 174.600 -0.035 0.000 1.026 374 S CA 1.061 59.254 58.200 -0.012 0.000 0.972 374 S CB -0.715 62.481 63.200 -0.006 0.000 0.814 374 S HN 0.756 nan 8.310 nan 0.000 0.477 375 C N 0.864 120.100 119.300 -0.106 0.000 2.413 375 C HA -0.123 3.895 4.460 -0.737 0.000 0.276 375 C C 2.196 177.159 174.990 -0.046 0.000 1.236 375 C CA 0.947 59.913 59.018 -0.087 0.000 1.735 375 C CB -1.699 25.964 27.740 -0.128 0.000 2.031 375 C HN 0.758 nan 8.230 nan 0.000 0.474 376 Y N 0.466 120.724 120.300 -0.070 0.000 2.207 376 Y HA -0.156 3.971 4.550 -0.705 0.000 0.287 376 Y C 2.578 178.369 175.900 -0.182 0.000 1.156 376 Y CA 1.224 59.250 58.100 -0.122 0.000 1.182 376 Y CB -0.310 38.064 38.460 -0.145 0.000 0.979 376 Y HN 0.296 nan 8.280 nan 0.000 0.521 377 L N 0.154 121.390 121.223 0.023 0.000 2.042 377 L HA -0.269 3.630 4.340 -0.737 0.000 0.210 377 L C 2.188 179.001 176.870 -0.094 0.000 1.076 377 L CA 1.558 56.368 54.840 -0.049 0.000 0.749 377 L CB -0.372 41.743 42.059 0.093 0.000 0.893 377 L HN 0.203 nan 8.230 nan 0.000 0.432 378 K N -0.504 119.877 120.400 -0.032 0.000 2.283 378 K HA -0.157 3.721 4.320 -0.737 0.000 0.202 378 K C 1.821 178.390 176.600 -0.052 0.000 1.048 378 K CA 0.956 57.229 56.287 -0.022 0.000 0.948 378 K CB 0.014 32.514 32.500 -0.000 0.000 0.742 378 K HN 0.443 nan 8.250 nan 0.000 0.458 379 Q N -0.698 119.058 119.800 -0.073 0.000 2.360 379 Q HA 0.099 3.997 4.340 -0.737 0.000 0.202 379 Q C 0.722 176.617 176.000 -0.175 0.000 0.915 379 Q CA 0.409 56.167 55.803 -0.076 0.000 0.943 379 Q CB 0.922 29.651 28.738 -0.014 0.000 1.064 379 Q HN 0.448 nan 8.270 nan 0.000 0.511 380 G N 1.980 110.555 108.800 -0.375 0.000 2.148 380 G HA2 -0.308 3.210 3.960 -0.737 0.000 0.254 380 G HA3 -0.308 3.210 3.960 -0.737 0.000 0.254 380 G C 0.119 174.615 174.900 -0.673 0.000 0.981 380 G CA 0.032 44.699 45.100 -0.722 0.000 0.670 380 G HN 0.235 nan 8.290 nan 0.000 0.528 381 K N 0.469 120.605 120.400 -0.440 0.000 2.737 381 K HA 0.338 4.216 4.320 -0.737 0.000 0.251 381 K C 1.147 177.583 176.600 -0.274 0.000 1.280 381 K CA -0.419 55.683 56.287 -0.308 0.000 1.219 381 K CB -0.284 32.039 32.500 -0.295 0.000 1.587 381 K HN 0.561 nan 8.250 nan 0.000 0.279 382 Y N -0.009 120.265 120.300 -0.044 0.000 2.274 382 Y HA -0.262 3.848 4.550 -0.733 0.000 0.290 382 Y C 2.597 178.452 175.900 -0.075 0.000 1.145 382 Y CA 0.858 58.938 58.100 -0.034 0.000 1.203 382 Y CB 0.096 38.544 38.460 -0.020 0.000 0.984 382 Y HN 0.426 nan 8.280 nan 0.000 0.533 383 Q N 0.609 120.426 119.800 0.029 0.000 2.079 383 Q HA -0.181 3.717 4.340 -0.737 0.000 0.200 383 Q C 1.219 177.137 176.000 -0.138 0.000 0.974 383 Q CA 1.850 57.624 55.803 -0.047 0.000 0.840 383 Q CB -0.182 28.524 28.738 -0.053 0.000 0.898 383 Q HN 0.531 nan 8.270 nan 0.000 0.430 384 D N 0.154 120.410 120.400 -0.240 0.000 2.144 384 D HA -0.099 4.099 4.640 -0.737 0.000 0.200 384 D C 1.673 177.832 176.300 -0.234 0.000 0.978 384 D CA 1.308 55.079 54.000 -0.382 0.000 0.833 384 D CB -0.097 40.173 40.800 -0.882 0.000 0.961 384 D HN 0.299 nan 8.370 nan 0.000 0.470 385 A N 0.703 123.444 122.820 -0.133 0.000 1.873 385 A HA -0.231 3.647 4.320 -0.737 0.000 0.215 385 A C 2.088 179.428 177.584 -0.407 0.000 1.186 385 A CA 1.669 53.588 52.037 -0.197 0.000 0.616 385 A CB -0.707 18.256 19.000 -0.062 0.000 0.823 385 A HN 0.226 nan 8.150 nan 0.000 0.442 386 E N -0.711 119.394 120.200 -0.158 0.000 2.065 386 E HA -0.225 3.683 4.350 -0.737 0.000 0.201 386 E C 2.038 178.508 176.600 -0.216 0.000 1.016 386 E CA 2.035 58.366 56.400 -0.114 0.000 0.818 386 E CB -0.253 29.384 29.700 -0.104 0.000 0.749 386 E HN 0.572 nan 8.360 nan 0.000 0.453 387 T N 1.514 115.936 114.554 -0.221 0.000 2.665 387 T HA -0.195 3.713 4.350 -0.737 0.000 0.268 387 T C 1.903 176.475 174.700 -0.214 0.000 1.035 387 T CA 1.425 63.392 62.100 -0.221 0.000 1.151 387 T CB -0.273 68.495 68.868 -0.167 0.000 0.862 387 T HN 0.168 nan 8.240 nan 0.000 0.438 388 L N -0.602 120.479 121.223 -0.238 0.000 2.046 388 L HA -0.126 3.772 4.340 -0.737 0.000 0.208 388 L C 2.411 179.170 176.870 -0.185 0.000 1.077 388 L CA 1.667 56.372 54.840 -0.226 0.000 0.747 388 L CB -0.622 41.266 42.059 -0.285 0.000 0.896 388 L HN 0.396 nan 8.230 nan 0.000 0.432 389 Y N 0.029 120.263 120.300 -0.109 0.000 2.242 389 Y HA -0.228 3.878 4.550 -0.739 0.000 0.291 389 Y C 2.624 178.438 175.900 -0.142 0.000 1.137 389 Y CA 0.830 58.865 58.100 -0.110 0.000 1.181 389 Y CB -0.167 38.217 38.460 -0.127 0.000 0.989 389 Y HN 0.083 nan 8.280 nan 0.000 0.527 390 K N 0.358 120.661 120.400 -0.161 0.000 2.148 390 K HA -0.170 3.708 4.320 -0.737 0.000 0.204 390 K C 1.751 178.304 176.600 -0.078 0.000 1.050 390 K CA 1.460 57.494 56.287 -0.422 0.000 0.942 390 K CB -0.144 31.740 32.500 -1.027 0.000 0.724 390 K HN 0.446 nan 8.250 nan 0.000 0.446 391 E N 0.868 121.037 120.200 -0.052 0.000 2.051 391 E HA -0.173 3.735 4.350 -0.737 0.000 0.192 391 E C 2.022 178.671 176.600 0.082 0.000 0.991 391 E CA 1.129 57.546 56.400 0.028 0.000 0.799 391 E CB -0.135 29.562 29.700 -0.005 0.000 0.748 391 E HN 0.268 nan 8.360 nan 0.000 0.449 392 I N 0.929 121.546 120.570 0.078 0.000 2.226 392 I HA -0.280 3.448 4.170 -0.737 0.000 0.245 392 I C 2.311 178.517 176.117 0.148 0.000 1.100 392 I CA 1.020 62.380 61.300 0.101 0.000 1.374 392 I CB -0.198 37.864 38.000 0.102 0.000 1.057 392 I HN 0.096 nan 8.210 nan 0.000 0.413 393 L N -0.196 121.142 121.223 0.192 0.000 2.109 393 L HA -0.131 3.767 4.340 -0.737 0.000 0.207 393 L C 2.581 179.640 176.870 0.316 0.000 1.086 393 L CA 1.295 56.296 54.840 0.268 0.000 0.760 393 L CB -0.789 41.485 42.059 0.358 0.000 0.910 393 L HN 0.228 nan 8.230 nan 0.000 0.437 394 T N -0.952 113.807 114.554 0.342 0.000 2.821 394 T HA -0.184 3.724 4.350 -0.737 0.000 0.267 394 T C 1.970 176.815 174.700 0.242 0.000 1.046 394 T CA 1.156 63.445 62.100 0.315 0.000 1.139 394 T CB -0.139 68.935 68.868 0.343 0.000 0.871 394 T HN 0.143 nan 8.240 nan 0.000 0.454 395 R N 1.831 122.444 120.500 0.189 0.000 2.081 395 R HA 0.097 3.995 4.340 -0.737 0.000 0.235 395 R C 2.371 178.762 176.300 0.153 0.000 1.131 395 R CA 1.667 57.853 56.100 0.145 0.000 0.960 395 R CB -0.846 29.516 30.300 0.104 0.000 0.856 395 R HN 0.318 nan 8.270 nan 0.000 0.436 396 A N -0.386 122.537 122.820 0.172 0.000 1.969 396 A HA -0.161 3.717 4.320 -0.737 0.000 0.218 396 A C 2.091 179.809 177.584 0.223 0.000 1.169 396 A CA 1.520 53.656 52.037 0.164 0.000 0.635 396 A CB -0.848 18.245 19.000 0.156 0.000 0.810 396 A HN 0.580 nan 8.150 nan 0.000 0.445 397 H N -0.582 118.604 119.070 0.193 0.000 2.529 397 H HA 0.079 4.193 4.556 -0.737 0.000 0.277 397 H C 1.496 176.994 175.328 0.283 0.000 0.999 397 H CA 1.304 57.511 56.048 0.265 0.000 1.256 397 H CB 0.261 30.102 29.762 0.132 0.000 1.402 397 H HN 0.651 nan 8.280 nan 0.000 0.566 398 E N 0.130 120.479 120.200 0.248 0.000 2.216 398 E HA -0.047 3.861 4.350 -0.737 0.000 0.192 398 E C 2.020 178.682 176.600 0.105 0.000 0.973 398 E CA -0.077 56.427 56.400 0.174 0.000 0.851 398 E CB 0.400 30.190 29.700 0.149 0.000 0.804 398 E HN 0.234 nan 8.360 nan 0.000 0.477 399 K N 0.896 121.347 120.400 0.084 0.000 2.211 399 K HA -0.182 3.696 4.320 -0.737 0.000 0.203 399 K C 1.888 178.476 176.600 -0.020 0.000 1.050 399 K CA 1.171 57.478 56.287 0.033 0.000 0.945 399 K CB 0.274 32.794 32.500 0.032 0.000 0.732 399 K HN -0.081 nan 8.250 nan 0.000 0.451 400 E N -0.591 119.575 120.200 -0.056 0.000 2.094 400 E HA 0.002 3.911 4.350 -0.737 0.000 0.193 400 E C 1.459 177.876 176.600 -0.304 0.000 0.950 400 E CA 0.987 57.245 56.400 -0.236 0.000 0.842 400 E CB -0.175 29.285 29.700 -0.400 0.000 0.816 400 E HN 0.162 nan 8.360 nan 0.000 0.465 401 F N 0.053 119.910 119.950 -0.155 0.000 2.123 401 F HA 0.395 4.480 4.527 -0.738 0.000 0.289 401 F C 1.530 177.290 175.800 -0.067 0.000 1.099 401 F CA 1.279 59.191 58.000 -0.147 0.000 1.234 401 F CB -0.131 38.699 39.000 -0.284 0.000 1.034 401 F HN 0.273 nan 8.300 nan 0.000 0.479 402 G N -1.003 107.893 108.800 0.160 0.000 2.340 402 G HA2 0.024 3.543 3.960 -0.737 0.000 0.282 402 G HA3 0.024 3.543 3.960 -0.737 0.000 0.282 402 G C -1.125 173.839 174.900 0.107 0.000 1.312 402 G CA -0.853 44.308 45.100 0.102 0.000 0.942 402 G HN -0.036 nan 8.290 nan 0.000 0.495 403 S N -0.236 115.510 115.700 0.077 0.000 2.509 403 S HA 0.381 4.409 4.470 -0.737 0.000 0.287 403 S C 0.769 175.410 174.600 0.068 0.000 1.248 403 S CA 0.372 58.613 58.200 0.068 0.000 1.089 403 S CB 0.882 64.111 63.200 0.048 0.000 0.900 403 S HN 1.537 nan 8.310 nan 0.000 0.496 407 D N 1.557 121.945 120.400 -0.020 0.000 2.538 407 D HA 0.226 4.424 4.640 -0.737 0.000 0.234 407 D C 0.115 176.397 176.300 -0.031 0.000 1.191 407 D CA -0.186 53.791 54.000 -0.039 0.000 0.828 407 D CB -0.271 40.513 40.800 -0.027 0.000 0.981 407 D HN 0.134 nan 8.370 nan 0.000 0.490 408 N N 1.344 120.035 118.700 -0.016 0.000 2.420 408 N HA 0.074 4.372 4.740 -0.737 0.000 0.262 408 N C -0.236 175.218 175.510 -0.093 0.000 1.144 408 N CA 0.381 53.437 53.050 0.011 0.000 0.952 408 N CB 0.619 39.160 38.487 0.090 0.000 1.081 408 N HN 0.047 nan 8.380 nan 0.000 0.480 409 K N 3.289 123.552 120.400 -0.228 0.000 2.345 409 K HA 0.453 4.331 4.320 -0.737 0.000 0.255 409 K C -2.441 173.574 176.600 -0.974 0.000 0.934 409 K CA -1.739 54.205 56.287 -0.571 0.000 0.801 409 K CB 1.994 34.034 32.500 -0.768 0.000 1.137 409 K HN 0.240 nan 8.250 nan 0.000 0.424 410 P HA -0.000 nan 4.420 nan 0.000 0.269 410 P C 0.972 177.859 177.300 -0.689 0.000 1.215 410 P CA -0.345 62.127 63.100 -1.048 0.000 0.780 410 P CB 0.418 31.639 31.700 -0.798 0.000 0.898 411 I N 1.102 121.508 120.570 -0.274 0.000 2.264 411 I HA -0.214 3.514 4.170 -0.737 0.000 0.248 411 I C 2.189 178.306 176.117 -0.000 0.000 1.111 411 I CA 1.853 63.140 61.300 -0.020 0.000 1.382 411 I CB -1.832 36.232 38.000 0.107 0.000 1.060 411 I HN 0.577 nan 8.210 nan 0.000 0.418 412 W N 1.410 122.734 121.300 0.040 0.000 2.425 412 W HA -0.087 4.133 4.660 -0.733 0.000 0.277 412 W C 2.217 178.746 176.519 0.017 0.000 1.231 412 W CA 0.464 57.865 57.345 0.093 0.000 1.248 412 W CB -1.110 28.443 29.460 0.154 0.000 1.117 412 W HN 0.112 nan 8.180 nan 0.000 0.568 413 M N 0.477 119.631 119.600 -0.743 0.000 2.156 413 M HA -0.170 3.868 4.480 -0.737 0.000 0.264 413 M C 2.519 178.585 176.300 -0.391 0.000 1.067 413 M CA 1.666 56.540 55.300 -0.709 0.000 1.131 413 M CB -0.611 31.327 32.600 -1.104 0.000 1.368 413 M HN -0.102 nan 8.290 nan 0.000 0.416 414 H N -0.415 118.486 119.070 -0.282 0.000 2.353 414 H HA -0.077 4.037 4.556 -0.737 0.000 0.300 414 H C 2.086 177.344 175.328 -0.115 0.000 1.090 414 H CA 1.775 57.719 56.048 -0.174 0.000 1.327 414 H CB -0.481 29.186 29.762 -0.158 0.000 1.383 414 H HN 0.469 nan 8.280 nan 0.000 0.508 415 A N 1.294 124.131 122.820 0.029 0.000 1.865 415 A HA -0.187 3.691 4.320 -0.737 0.000 0.217 415 A C 2.310 179.816 177.584 -0.130 0.000 1.191 415 A CA 1.754 53.769 52.037 -0.036 0.000 0.623 415 A CB -0.414 18.576 19.000 -0.015 0.000 0.826 415 A HN 0.457 nan 8.150 nan 0.000 0.444 416 E N -0.546 119.581 120.200 -0.121 0.000 2.204 416 E HA -0.163 3.745 4.350 -0.737 0.000 0.194 416 E C 1.928 178.482 176.600 -0.078 0.000 0.989 416 E CA 1.072 57.396 56.400 -0.127 0.000 0.824 416 E CB -0.123 29.577 29.700 0.001 0.000 0.756 416 E HN 0.733 nan 8.360 nan 0.000 0.477 417 E N 0.399 120.559 120.200 -0.067 0.000 2.152 417 E HA -0.074 3.834 4.350 -0.737 0.000 0.192 417 E C 2.087 178.666 176.600 -0.035 0.000 0.983 417 E CA 0.265 56.634 56.400 -0.052 0.000 0.818 417 E CB 0.161 29.821 29.700 -0.066 0.000 0.758 417 E HN 0.076 nan 8.360 nan 0.000 0.467 418 R N 0.815 121.295 120.500 -0.032 0.000 2.115 418 R HA -0.084 3.814 4.340 -0.737 0.000 0.230 418 R C 1.965 178.242 176.300 -0.039 0.000 1.111 418 R CA 0.741 56.825 56.100 -0.025 0.000 0.976 418 R CB -0.065 30.225 30.300 -0.017 0.000 0.870 418 R HN 0.206 nan 8.270 nan 0.000 0.445 419 E N 0.639 120.798 120.200 -0.068 0.000 2.107 419 E HA -0.175 3.733 4.350 -0.737 0.000 0.191 419 E C 1.780 178.352 176.600 -0.047 0.000 0.982 419 E CA 0.771 57.129 56.400 -0.071 0.000 0.809 419 E CB 0.075 29.706 29.700 -0.115 0.000 0.756 419 E HN 0.402 nan 8.360 nan 0.000 0.459 420 E N 0.643 120.817 120.200 -0.043 0.000 2.153 420 E HA -0.112 3.796 4.350 -0.737 0.000 0.194 420 E C 1.371 177.958 176.600 -0.022 0.000 0.988 420 E CA 1.221 57.603 56.400 -0.029 0.000 0.811 420 E CB 0.124 29.807 29.700 -0.028 0.000 0.746 420 E HN 0.090 nan 8.360 nan 0.000 0.466 421 S N 0.302 115.989 115.700 -0.021 0.000 2.660 421 S HA 0.063 4.091 4.470 -0.737 0.000 0.227 421 S C 0.489 175.082 174.600 -0.013 0.000 0.948 421 S CA 0.178 58.369 58.200 -0.015 0.000 0.948 421 S CB -0.300 62.892 63.200 -0.013 0.000 0.779 421 S HN 0.412 nan 8.310 nan 0.000 0.487 422 K N -0.697 119.694 120.400 -0.016 0.000 2.960 422 K HA -0.258 3.620 4.320 -0.737 0.000 0.259 422 K C -0.965 175.631 176.600 -0.007 0.000 1.025 422 K CA 1.545 57.825 56.287 -0.012 0.000 0.756 422 K CB -2.563 29.932 32.500 -0.009 0.000 1.221 422 K HN 0.387 nan 8.250 nan 0.000 0.483 423 D N 0.862 121.258 120.400 -0.007 0.000 2.295 423 D HA 0.194 4.392 4.640 -0.737 0.000 0.248 423 D C 0.316 176.622 176.300 0.010 0.000 1.154 423 D CA -0.429 53.571 54.000 -0.001 0.000 0.857 423 D CB 1.113 41.910 40.800 -0.004 0.000 1.117 423 D HN 0.303 nan 8.370 nan 0.000 0.468 424 K N 1.960 122.368 120.400 0.014 0.000 2.404 424 K HA 0.093 3.972 4.320 -0.737 0.000 0.194 424 K C 0.886 177.497 176.600 0.020 0.000 1.023 424 K CA -0.243 56.061 56.287 0.028 0.000 1.094 424 K CB 0.484 32.998 32.500 0.024 0.000 0.841 424 K HN 0.220 nan 8.250 nan 0.000 0.523 425 R N 1.730 122.235 120.500 0.009 0.000 2.643 425 R HA 0.159 4.057 4.340 -0.737 0.000 0.270 425 R C -0.334 175.966 176.300 -0.000 0.000 1.061 425 R CA 0.504 56.604 56.100 -0.001 0.000 1.107 425 R CB 0.559 30.856 30.300 -0.006 0.000 0.999 425 R HN 0.039 nan 8.270 nan 0.000 0.460 426 R N 0.726 121.218 120.500 -0.013 0.000 2.817 426 R HA 0.116 4.014 4.340 -0.737 0.000 0.268 426 R C -0.670 175.617 176.300 -0.022 0.000 1.027 426 R CA -0.750 55.339 56.100 -0.018 0.000 0.928 426 R CB 1.105 31.378 30.300 -0.045 0.000 1.228 426 R HN 0.839 nan 8.270 nan 0.000 0.469 441 C N 2.216 121.592 119.300 0.127 0.000 2.399 441 C HA 0.309 4.327 4.460 -0.737 0.000 0.348 441 C C 1.192 176.250 174.990 0.115 0.000 1.318 441 C CA 0.713 59.793 59.018 0.104 0.000 1.621 441 C CB -1.982 25.794 27.740 0.060 0.000 1.683 441 C HN 0.430 nan 8.230 nan 0.000 0.595 442 K N 0.114 120.622 120.400 0.181 0.000 2.618 442 K HA 0.238 4.116 4.320 -0.737 0.000 0.207 442 K C -0.478 176.170 176.600 0.081 0.000 1.058 442 K CA 0.074 56.422 56.287 0.102 0.000 1.086 442 K CB 0.803 33.333 32.500 0.050 0.000 0.827 442 K HN 0.177 nan 8.250 nan 0.000 0.481 443 V N 1.923 121.914 119.914 0.127 0.000 2.293 443 V HA 0.209 3.887 4.120 -0.737 0.000 0.275 443 V C -0.974 175.164 176.094 0.073 0.000 1.021 443 V CA -0.919 61.452 62.300 0.117 0.000 0.815 443 V CB 1.050 32.983 31.823 0.183 0.000 1.025 443 V HN 0.149 nan 8.190 nan 0.000 0.448 444 D N 3.113 123.538 120.400 0.041 0.000 2.381 444 D HA 0.712 4.910 4.640 -0.737 0.000 0.235 444 D C -0.267 176.047 176.300 0.024 0.000 1.068 444 D CA 0.127 54.144 54.000 0.028 0.000 0.832 444 D CB 1.787 42.593 40.800 0.010 0.000 1.101 444 D HN 0.559 nan 8.370 nan 0.000 0.515 445 S N 2.105 117.821 115.700 0.026 0.000 2.606 445 S HA 0.324 4.352 4.470 -0.737 0.000 0.290 445 S C -2.393 172.218 174.600 0.018 0.000 1.103 445 S CA -1.007 57.205 58.200 0.020 0.000 0.870 445 S CB 1.238 64.453 63.200 0.024 0.000 1.077 445 S HN 0.032 nan 8.310 nan 0.000 0.448 446 P HA 0.025 nan 4.420 nan 0.000 0.219 446 P C 1.282 178.586 177.300 0.007 0.000 1.150 446 P CA 1.266 64.371 63.100 0.007 0.000 0.814 446 P CB -0.053 31.649 31.700 0.003 0.000 0.787 447 T N -0.939 113.619 114.554 0.006 0.000 2.857 447 T HA -0.056 3.852 4.350 -0.737 0.000 0.266 447 T C 1.880 176.591 174.700 0.018 0.000 1.048 447 T CA 0.889 62.993 62.100 0.006 0.000 1.139 447 T CB -0.969 67.898 68.868 -0.001 0.000 0.874 447 T HN -0.112 nan 8.240 nan 0.000 0.455 448 V N 2.274 122.206 119.914 0.029 0.000 2.407 448 V HA -0.174 3.504 4.120 -0.737 0.000 0.248 448 V C 2.485 178.600 176.094 0.034 0.000 1.055 448 V CA 1.501 63.829 62.300 0.046 0.000 1.049 448 V CB -0.745 31.117 31.823 0.066 0.000 0.662 448 V HN 0.386 nan 8.190 nan 0.000 0.455 449 N N 0.263 118.978 118.700 0.025 0.000 2.036 449 N HA -0.172 4.126 4.740 -0.737 0.000 0.195 449 N C 1.934 177.440 175.510 -0.007 0.000 1.037 449 N CA 2.184 55.243 53.050 0.015 0.000 0.855 449 N CB -0.715 37.780 38.487 0.014 0.000 1.033 449 N HN 0.447 nan 8.380 nan 0.000 0.423 450 T N -0.177 114.368 114.554 -0.014 0.000 2.665 450 T HA -0.154 3.754 4.350 -0.737 0.000 0.268 450 T C 1.810 176.456 174.700 -0.091 0.000 1.035 450 T CA 1.965 64.043 62.100 -0.038 0.000 1.151 450 T CB -0.803 68.053 68.868 -0.020 0.000 0.862 450 T HN 0.362 nan 8.240 nan 0.000 0.438 451 T N 2.446 116.959 114.554 -0.067 0.000 2.684 451 T HA -0.019 3.889 4.350 -0.737 0.000 0.267 451 T C 2.014 176.594 174.700 -0.201 0.000 1.036 451 T CA 0.982 63.005 62.100 -0.128 0.000 1.148 451 T CB -0.575 68.311 68.868 0.030 0.000 0.863 451 T HN 0.243 nan 8.240 nan 0.000 0.436 452 L N 0.533 121.715 121.223 -0.069 0.000 2.012 452 L HA -0.157 3.742 4.340 -0.737 0.000 0.210 452 L C 2.960 179.788 176.870 -0.071 0.000 1.073 452 L CA 1.523 56.347 54.840 -0.026 0.000 0.748 452 L CB -0.475 41.604 42.059 0.034 0.000 0.891 452 L HN 0.216 nan 8.230 nan 0.000 0.431 453 R N -1.008 119.440 120.500 -0.086 0.000 2.090 453 R HA -0.051 3.847 4.340 -0.737 0.000 0.228 453 R C 2.405 178.606 176.300 -0.165 0.000 1.110 453 R CA 1.337 57.389 56.100 -0.081 0.000 0.973 453 R CB -0.518 29.753 30.300 -0.048 0.000 0.869 453 R HN 0.254 nan 8.270 nan 0.000 0.440 454 S N 1.623 117.140 115.700 -0.305 0.000 2.368 454 S HA -0.110 3.918 4.470 -0.737 0.000 0.225 454 S C 1.842 176.086 174.600 -0.594 0.000 1.030 454 S CA 0.970 58.876 58.200 -0.490 0.000 0.999 454 S CB -0.187 62.529 63.200 -0.807 0.000 0.844 454 S HN 0.138 nan 8.310 nan 0.000 0.459 455 L N 1.880 122.709 121.223 -0.656 0.000 2.156 455 L HA 0.124 4.022 4.340 -0.737 0.000 0.208 455 L C 2.168 178.826 176.870 -0.353 0.000 1.095 455 L CA 1.598 56.160 54.840 -0.463 0.000 0.770 455 L CB -1.226 40.653 42.059 -0.301 0.000 0.914 455 L HN 0.296 nan 8.230 nan 0.000 0.439 456 G N -0.996 107.725 108.800 -0.132 0.000 2.418 456 G HA2 -0.242 3.276 3.960 -0.737 0.000 0.217 456 G HA3 -0.242 3.276 3.960 -0.737 0.000 0.217 456 G C 1.612 176.506 174.900 -0.008 0.000 1.158 456 G CA 0.694 45.819 45.100 0.042 0.000 0.771 456 G HN 0.581 nan 8.290 nan 0.000 0.545 457 A N 0.463 123.238 122.820 -0.075 0.000 1.933 457 A HA 0.104 3.982 4.320 -0.737 0.000 0.218 457 A C 2.413 179.957 177.584 -0.067 0.000 1.175 457 A CA 1.161 53.165 52.037 -0.054 0.000 0.628 457 A CB -0.360 18.608 19.000 -0.053 0.000 0.814 457 A HN 0.363 nan 8.150 nan 0.000 0.444 458 L N -2.099 119.048 121.223 -0.126 0.000 2.093 458 L HA -0.191 3.707 4.340 -0.737 0.000 0.208 458 L C 2.540 179.332 176.870 -0.129 0.000 1.085 458 L CA 1.368 56.120 54.840 -0.147 0.000 0.755 458 L CB -0.532 41.422 42.059 -0.175 0.000 0.904 458 L HN 0.543 nan 8.230 nan 0.000 0.435 459 Y N -0.369 119.912 120.300 -0.032 0.000 2.242 459 Y HA -0.206 3.904 4.550 -0.733 0.000 0.291 459 Y C 2.806 178.666 175.900 -0.067 0.000 1.137 459 Y CA 0.574 58.649 58.100 -0.041 0.000 1.181 459 Y CB -0.122 38.319 38.460 -0.033 0.000 0.989 459 Y HN 0.052 nan 8.280 nan 0.000 0.527 460 R N 0.124 120.670 120.500 0.077 0.000 2.091 460 R HA -0.182 3.716 4.340 -0.737 0.000 0.238 460 R C 2.315 178.600 176.300 -0.024 0.000 1.136 460 R CA 1.432 57.535 56.100 0.004 0.000 0.959 460 R CB -0.332 29.962 30.300 -0.010 0.000 0.856 460 R HN 0.343 nan 8.270 nan 0.000 0.437 461 R N 0.644 121.110 120.500 -0.056 0.000 2.091 461 R HA -0.164 3.734 4.340 -0.737 0.000 0.238 461 R C 2.233 178.477 176.300 -0.095 0.000 1.136 461 R CA 1.584 57.614 56.100 -0.116 0.000 0.959 461 R CB -0.130 30.029 30.300 -0.235 0.000 0.856 461 R HN 0.381 nan 8.270 nan 0.000 0.437 462 Q N -1.368 118.405 119.800 -0.046 0.000 2.369 462 Q HA 0.007 3.905 4.340 -0.737 0.000 0.206 462 Q C 1.081 177.081 176.000 0.000 0.000 0.963 462 Q CA 0.868 56.665 55.803 -0.010 0.000 0.894 462 Q CB 0.559 29.335 28.738 0.063 0.000 0.965 462 Q HN 0.631 nan 8.270 nan 0.000 0.475 463 G N 0.927 109.726 108.800 -0.002 0.000 2.213 463 G HA2 -0.260 3.258 3.960 -0.737 0.000 0.226 463 G HA3 -0.260 3.258 3.960 -0.737 0.000 0.226 463 G C 0.075 174.962 174.900 -0.023 0.000 0.992 463 G CA -0.229 44.862 45.100 -0.015 0.000 0.632 463 G HN 0.202 nan 8.290 nan 0.000 0.511 464 K N 0.931 121.329 120.400 -0.004 0.000 2.199 464 K HA 0.363 4.241 4.320 -0.737 0.000 0.226 464 K C 1.511 178.045 176.600 -0.111 0.000 1.237 464 K CA -0.441 55.810 56.287 -0.061 0.000 1.170 464 K CB 0.249 32.694 32.500 -0.091 0.000 1.418 464 K HN 0.215 nan 8.250 nan 0.000 0.255 465 L N 1.596 122.736 121.223 -0.139 0.000 2.141 465 L HA -0.162 3.736 4.340 -0.737 0.000 0.209 465 L C 1.901 178.500 176.870 -0.451 0.000 1.094 465 L CA 1.758 56.432 54.840 -0.277 0.000 0.763 465 L CB -0.015 41.911 42.059 -0.222 0.000 0.908 465 L HN 0.408 nan 8.230 nan 0.000 0.437 466 E N -0.520 119.546 120.200 -0.224 0.000 2.107 466 E HA -0.106 3.802 4.350 -0.737 0.000 0.191 466 E C 2.217 178.750 176.600 -0.111 0.000 0.982 466 E CA 1.125 57.463 56.400 -0.104 0.000 0.809 466 E CB -0.454 29.227 29.700 -0.031 0.000 0.756 466 E HN 0.531 nan 8.360 nan 0.000 0.459 467 A N 1.794 124.489 122.820 -0.208 0.000 1.930 467 A HA -0.010 3.868 4.320 -0.737 0.000 0.217 467 A C 2.451 179.941 177.584 -0.157 0.000 1.175 467 A CA 1.820 53.669 52.037 -0.314 0.000 0.627 467 A CB -0.532 18.010 19.000 -0.763 0.000 0.815 467 A HN 0.262 nan 8.150 nan 0.000 0.443 468 A N -0.710 122.059 122.820 -0.085 0.000 1.877 468 A HA -0.205 3.673 4.320 -0.737 0.000 0.216 468 A C 2.039 179.663 177.584 0.068 0.000 1.186 468 A CA 1.773 53.846 52.037 0.060 0.000 0.620 468 A CB -0.992 17.995 19.000 -0.022 0.000 0.822 468 A HN 0.606 nan 8.150 nan 0.000 0.443 469 H N 0.203 119.294 119.070 0.034 0.000 2.353 469 H HA -0.107 4.007 4.556 -0.737 0.000 0.298 469 H C 2.364 177.707 175.328 0.025 0.000 1.103 469 H CA 1.948 58.010 56.048 0.022 0.000 1.293 469 H CB -1.154 28.611 29.762 0.006 0.000 1.372 469 H HN 0.493 nan 8.280 nan 0.000 0.501 470 T N 1.470 116.109 114.554 0.140 0.000 2.684 470 T HA -0.101 3.807 4.350 -0.737 0.000 0.267 470 T C 2.458 177.216 174.700 0.097 0.000 1.036 470 T CA 1.211 63.365 62.100 0.089 0.000 1.148 470 T CB -0.383 68.518 68.868 0.054 0.000 0.863 470 T HN 0.203 nan 8.240 nan 0.000 0.436 471 L N 0.422 121.720 121.223 0.124 0.000 2.156 471 L HA 0.015 3.913 4.340 -0.737 0.000 0.208 471 L C 2.643 179.572 176.870 0.099 0.000 1.095 471 L CA 1.187 56.105 54.840 0.130 0.000 0.770 471 L CB -0.533 41.633 42.059 0.180 0.000 0.914 471 L HN 0.294 nan 8.230 nan 0.000 0.439 472 E N 0.023 120.285 120.200 0.103 0.000 2.152 472 E HA -0.163 3.745 4.350 -0.737 0.000 0.192 472 E C 1.452 178.092 176.600 0.066 0.000 0.983 472 E CA 0.831 57.281 56.400 0.083 0.000 0.818 472 E CB 0.084 29.848 29.700 0.107 0.000 0.758 472 E HN 0.426 nan 8.360 nan 0.000 0.467 473 D N 0.116 120.557 120.400 0.069 0.000 2.194 473 D HA -0.099 4.099 4.640 -0.737 0.000 0.204 473 D C 1.866 178.189 176.300 0.039 0.000 0.964 473 D CA 0.456 54.481 54.000 0.041 0.000 0.846 473 D CB -0.408 40.411 40.800 0.031 0.000 0.962 473 D HN 0.152 nan 8.370 nan 0.000 0.490 474 C N 0.950 120.281 119.300 0.052 0.000 2.446 474 C HA 0.019 4.037 4.460 -0.737 0.000 0.277 474 C C 2.857 177.878 174.990 0.051 0.000 1.275 474 C CA 1.275 60.326 59.018 0.054 0.000 1.727 474 C CB -0.971 26.813 27.740 0.072 0.000 2.010 474 C HN 0.333 nan 8.230 nan 0.000 0.486 475 A N 0.032 122.881 122.820 0.050 0.000 1.877 475 A HA -0.128 3.750 4.320 -0.737 0.000 0.216 475 A C 2.353 179.954 177.584 0.030 0.000 1.186 475 A CA 2.403 54.463 52.037 0.039 0.000 0.620 475 A CB -1.032 17.988 19.000 0.033 0.000 0.822 475 A HN 0.633 nan 8.150 nan 0.000 0.443 476 S N -0.484 115.233 115.700 0.028 0.000 2.383 476 S HA -0.161 3.867 4.470 -0.737 0.000 0.229 476 S C 1.962 176.573 174.600 0.017 0.000 1.030 476 S CA 1.444 59.656 58.200 0.020 0.000 1.002 476 S CB -0.304 62.906 63.200 0.016 0.000 0.829 476 S HN 0.597 nan 8.310 nan 0.000 0.467 477 R N 1.136 121.649 120.500 0.021 0.000 2.235 477 R HA 0.148 4.046 4.340 -0.737 0.000 0.213 477 R C 0.758 177.071 176.300 0.021 0.000 1.059 477 R CA 0.627 56.739 56.100 0.019 0.000 0.997 477 R CB -0.068 30.245 30.300 0.022 0.000 0.884 477 R HN 0.286 nan 8.270 nan 0.000 0.462 478 N N 0.244 118.958 118.700 0.025 0.000 2.205 478 N HA -0.003 4.295 4.740 -0.737 0.000 0.201 478 N C 0.304 175.825 175.510 0.018 0.000 1.128 478 N CA 0.008 53.072 53.050 0.024 0.000 0.867 478 N CB 0.517 39.023 38.487 0.033 0.000 0.996 478 N HN 0.163 nan 8.380 nan 0.000 0.503 479 R N 0.000 120.509 120.500 0.016 0.000 2.786 479 R HA 0.000 3.898 4.340 -0.737 0.000 0.208 479 R CA 0.000 56.107 56.100 0.012 0.000 0.921 479 R CB 0.000 30.307 30.300 0.011 0.000 0.687 479 R HN 0.000 nan 8.270 nan 0.000 0.535