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 3ceq_1_B DATA FIRST_RESID 211 DATA SEQUENCE LVPRGSAVPL CKQALEDLEK TSGHDHPDVA TMLNILALVY RDQNKYKEAA DATA SEQUENCE HLLNDALAIR EKTLGKDHPA VAATLNNLAV LYGKRGKYKE AEPLCKRALE DATA SEQUENCE IREKVLGKFH PDVAKQLSNL ALLCQNQGKA EEVEYYYRRA LEIYATRLGP DATA SEQUENCE DDPNVAKTKN NLASCYLKQG KYQDAETLYK EILTRAHEKE FGSVNGDNKP DATA SEQUENCE IWMHAEEREE SKDKRRDSAP YGEYGSWYKA 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 0.000 176.862 176.870 -0.014 0.000 1.165 211 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 211 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 212 V N -1.589 118.312 119.914 -0.022 0.000 2.789 212 V HA 0.956 5.077 4.120 0.002 0.000 0.311 212 V C -1.237 174.838 176.094 -0.031 0.000 1.073 212 V CA -1.147 61.135 62.300 -0.029 0.000 0.921 212 V CB 1.392 33.192 31.823 -0.039 0.000 1.009 212 V HN 0.969 nan 8.190 nan 0.000 0.426 213 P HA 0.428 nan 4.420 nan 0.000 0.257 213 P C 1.064 178.343 177.300 -0.034 0.000 1.162 213 P CA 1.212 64.295 63.100 -0.027 0.000 0.762 213 P CB 0.075 31.761 31.700 -0.025 0.000 0.753 214 R N 2.833 123.316 120.500 -0.029 0.000 2.204 214 R HA 0.027 4.368 4.340 0.002 0.000 0.253 214 R C 1.361 177.640 176.300 -0.036 0.000 1.172 214 R CA 2.154 58.235 56.100 -0.031 0.000 0.994 214 R CB -1.124 29.163 30.300 -0.021 0.000 0.874 214 R HN 1.048 nan 8.270 nan 0.000 0.462 215 G N -3.047 105.732 108.800 -0.034 0.000 2.454 215 G HA2 0.450 4.411 3.960 0.002 0.000 0.329 215 G HA3 0.450 4.411 3.960 0.002 0.000 0.329 215 G C 0.832 175.707 174.900 -0.042 0.000 1.177 215 G CA 0.826 45.906 45.100 -0.034 0.000 0.951 215 G HN 1.394 nan 8.290 nan 0.000 0.485 216 S N -1.763 113.911 115.700 -0.043 0.000 2.675 216 S HA -0.331 4.140 4.470 0.002 0.000 0.258 216 S C 1.961 176.526 174.600 -0.058 0.000 1.282 216 S CA 1.582 59.756 58.200 -0.043 0.000 1.471 216 S CB -1.736 61.445 63.200 -0.031 0.000 1.848 216 S HN 2.188 nan 8.310 nan 0.000 0.655 217 A N 1.362 124.137 122.820 -0.076 0.000 1.902 217 A HA 0.234 4.555 4.320 0.002 0.000 0.217 217 A C 2.319 179.827 177.584 -0.127 0.000 1.181 217 A CA 1.985 53.965 52.037 -0.095 0.000 0.623 217 A CB -0.885 18.051 19.000 -0.107 0.000 0.818 217 A HN 1.192 nan 8.150 nan 0.000 0.443 218 V N 0.456 120.269 119.914 -0.168 0.000 2.270 218 V HA -0.145 3.976 4.120 0.002 0.000 0.245 218 V C -0.077 175.954 176.094 -0.105 0.000 1.043 218 V CA 2.343 64.515 62.300 -0.213 0.000 1.014 218 V CB -1.669 29.977 31.823 -0.296 0.000 0.645 218 V HN 0.357 nan 8.190 nan 0.000 0.447 219 P HA -0.172 nan 4.420 nan 0.000 0.215 219 P C 1.945 179.225 177.300 -0.034 0.000 1.157 219 P CA 1.574 64.653 63.100 -0.035 0.000 0.874 219 P CB -0.106 31.578 31.700 -0.027 0.000 0.790 220 L N -1.600 119.597 121.223 -0.043 0.000 2.083 220 L HA -0.214 4.127 4.340 0.002 0.000 0.209 220 L C 2.556 179.405 176.870 -0.036 0.000 1.083 220 L CA 1.497 56.315 54.840 -0.036 0.000 0.752 220 L CB -1.176 40.860 42.059 -0.039 0.000 0.899 220 L HN 0.086 nan 8.230 nan 0.000 0.433 221 C N -0.168 119.102 119.300 -0.049 0.000 2.466 221 C HA -0.107 4.355 4.460 0.002 0.000 0.278 221 C C 2.792 177.769 174.990 -0.022 0.000 1.288 221 C CA 0.471 59.464 59.018 -0.041 0.000 1.722 221 C CB -0.577 27.125 27.740 -0.063 0.000 2.017 221 C HN 0.420 nan 8.230 nan 0.000 0.488 222 K N 0.163 120.553 120.400 -0.017 0.000 2.097 222 K HA -0.172 4.149 4.320 0.002 0.000 0.206 222 K C 2.290 178.891 176.600 0.003 0.000 1.049 222 K CA 1.064 57.355 56.287 0.007 0.000 0.933 222 K CB -0.207 32.304 32.500 0.019 0.000 0.717 222 K HN 0.501 nan 8.250 nan 0.000 0.442 223 Q N 0.199 119.995 119.800 -0.006 0.000 2.050 223 Q HA -0.104 4.237 4.340 0.002 0.000 0.202 223 Q C 2.206 178.199 176.000 -0.011 0.000 0.980 223 Q CA 1.561 57.360 55.803 -0.007 0.000 0.840 223 Q CB -0.230 28.502 28.738 -0.010 0.000 0.898 223 Q HN 0.322 nan 8.270 nan 0.000 0.424 224 A N 0.714 123.526 122.820 -0.014 0.000 1.940 224 A HA -0.182 4.139 4.320 0.002 0.000 0.219 224 A C 2.102 179.675 177.584 -0.018 0.000 1.176 224 A CA 1.294 53.321 52.037 -0.017 0.000 0.631 224 A CB -0.573 18.416 19.000 -0.018 0.000 0.814 224 A HN 0.337 nan 8.150 nan 0.000 0.446 225 L N -0.161 121.053 121.223 -0.015 0.000 2.005 225 L HA -0.098 4.244 4.340 0.002 0.000 0.207 225 L C 2.287 179.144 176.870 -0.021 0.000 1.072 225 L CA 2.579 57.407 54.840 -0.020 0.000 0.744 225 L CB -0.654 41.401 42.059 -0.006 0.000 0.895 225 L HN 0.554 nan 8.230 nan 0.000 0.433 226 E N -0.796 119.401 120.200 -0.006 0.000 2.118 226 E HA -0.254 4.097 4.350 0.002 0.000 0.195 226 E C 1.619 178.213 176.600 -0.010 0.000 0.992 226 E CA 1.394 57.794 56.400 0.000 0.000 0.804 226 E CB 0.005 29.711 29.700 0.009 0.000 0.741 226 E HN 0.562 nan 8.360 nan 0.000 0.458 227 D N 0.288 120.679 120.400 -0.015 0.000 2.144 227 D HA -0.138 4.503 4.640 0.002 0.000 0.199 227 D C 2.039 178.319 176.300 -0.034 0.000 0.984 227 D CA 0.764 54.751 54.000 -0.021 0.000 0.834 227 D CB -0.115 40.673 40.800 -0.020 0.000 0.955 227 D HN 0.247 nan 8.370 nan 0.000 0.465 228 L N 0.619 121.818 121.223 -0.039 0.000 2.109 228 L HA -0.075 4.266 4.340 0.002 0.000 0.207 228 L C 2.330 179.160 176.870 -0.066 0.000 1.086 228 L CA 0.877 55.682 54.840 -0.058 0.000 0.760 228 L CB -0.224 41.805 42.059 -0.050 0.000 0.910 228 L HN -0.034 nan 8.230 nan 0.000 0.437 229 E N 0.101 120.271 120.200 -0.050 0.000 2.085 229 E HA -0.271 4.080 4.350 0.002 0.000 0.194 229 E C 2.140 178.730 176.600 -0.017 0.000 0.994 229 E CA 1.045 57.425 56.400 -0.033 0.000 0.801 229 E CB -0.060 29.636 29.700 -0.007 0.000 0.743 229 E HN 0.239 nan 8.360 nan 0.000 0.453 230 K N 0.692 121.081 120.400 -0.018 0.000 2.097 230 K HA -0.137 4.185 4.320 0.002 0.000 0.206 230 K C 1.906 178.488 176.600 -0.031 0.000 1.049 230 K CA 1.612 57.889 56.287 -0.016 0.000 0.933 230 K CB -0.100 32.392 32.500 -0.014 0.000 0.717 230 K HN 0.092 nan 8.250 nan 0.000 0.442 231 T N -0.152 114.371 114.554 -0.052 0.000 2.770 231 T HA -0.004 4.348 4.350 0.002 0.000 0.258 231 T C 1.208 175.848 174.700 -0.099 0.000 1.039 231 T CA 1.297 63.352 62.100 -0.075 0.000 1.143 231 T CB 0.028 68.838 68.868 -0.097 0.000 0.866 231 T HN 0.123 nan 8.240 nan 0.000 0.428 232 S N 0.481 116.104 115.700 -0.128 0.000 2.835 232 S HA 0.565 5.037 4.470 0.002 0.000 0.248 232 S C 0.694 175.265 174.600 -0.048 0.000 1.070 232 S CA -0.331 57.768 58.200 -0.167 0.000 1.090 232 S CB 0.529 63.430 63.200 -0.498 0.000 0.978 232 S HN 0.844 nan 8.310 nan 0.000 0.510 233 G N 1.846 110.642 108.800 -0.007 0.000 2.740 233 G HA2 -0.315 3.646 3.960 0.002 0.000 0.250 233 G HA3 -0.315 3.646 3.960 0.002 0.000 0.250 233 G C 0.232 175.177 174.900 0.075 0.000 1.358 233 G CA 0.264 45.393 45.100 0.049 0.000 0.897 233 G HN 0.484 nan 8.290 nan 0.000 0.567 234 H N 0.386 119.474 119.070 0.030 0.000 2.497 234 H HA 0.051 4.608 4.556 0.002 0.000 0.282 234 H C 0.845 176.200 175.328 0.045 0.000 1.003 234 H CA 1.377 57.446 56.048 0.034 0.000 1.307 234 H CB 0.338 30.113 29.762 0.023 0.000 1.437 234 H HN 0.397 nan 8.280 nan 0.000 0.544 235 D N 0.456 120.959 120.400 0.172 0.000 2.881 235 D HA 0.052 4.693 4.640 0.002 0.000 0.240 235 D C -0.032 176.326 176.300 0.095 0.000 1.249 235 D CA 0.145 54.218 54.000 0.121 0.000 0.839 235 D CB -0.469 40.386 40.800 0.092 0.000 1.042 235 D HN 0.393 nan 8.370 nan 0.000 0.475 236 H N 0.623 119.681 119.070 -0.020 0.000 2.492 236 H HA 0.166 4.723 4.556 0.002 0.000 0.345 236 H C -1.668 173.632 175.328 -0.047 0.000 1.136 236 H CA -1.991 54.037 56.048 -0.033 0.000 1.202 236 H CB 2.743 32.484 29.762 -0.035 0.000 1.524 236 H HN -0.174 nan 8.280 nan 0.000 0.506 237 P HA -0.143 nan 4.420 nan 0.000 0.218 237 P C 0.685 177.945 177.300 -0.067 0.000 1.148 237 P CA 1.025 63.992 63.100 -0.221 0.000 0.822 237 P CB 0.565 32.086 31.700 -0.299 0.000 0.784 238 D N -0.378 120.077 120.400 0.091 0.000 2.144 238 D HA -0.091 4.550 4.640 0.002 0.000 0.200 238 D C 2.119 178.454 176.300 0.059 0.000 0.978 238 D CA 0.785 54.866 54.000 0.134 0.000 0.833 238 D CB -0.732 40.209 40.800 0.235 0.000 0.961 238 D HN -0.004 nan 8.370 nan 0.000 0.470 239 V N 1.464 121.410 119.914 0.052 0.000 2.295 239 V HA -0.254 3.868 4.120 0.002 0.000 0.246 239 V C 2.566 178.620 176.094 -0.067 0.000 1.049 239 V CA 1.820 64.087 62.300 -0.054 0.000 1.024 239 V CB -0.900 30.836 31.823 -0.146 0.000 0.648 239 V HN 0.178 nan 8.190 nan 0.000 0.447 240 A N 0.041 122.832 122.820 -0.049 0.000 1.883 240 A HA -0.268 4.053 4.320 0.002 0.000 0.217 240 A C 2.409 179.982 177.584 -0.019 0.000 1.186 240 A CA 2.754 54.771 52.037 -0.034 0.000 0.624 240 A CB -1.131 17.849 19.000 -0.035 0.000 0.822 240 A HN 0.522 nan 8.150 nan 0.000 0.444 241 T N -0.587 113.958 114.554 -0.015 0.000 2.746 241 T HA -0.180 4.171 4.350 0.002 0.000 0.267 241 T C 1.909 176.608 174.700 -0.002 0.000 1.039 241 T CA 1.880 63.977 62.100 -0.006 0.000 1.142 241 T CB -0.281 68.585 68.868 -0.002 0.000 0.866 241 T HN 0.400 nan 8.240 nan 0.000 0.444 242 M N 1.001 120.598 119.600 -0.006 0.000 2.159 242 M HA 0.098 4.579 4.480 0.002 0.000 0.263 242 M C 1.854 178.155 176.300 0.002 0.000 1.063 242 M CA 1.345 56.641 55.300 -0.007 0.000 1.110 242 M CB -0.851 31.740 32.600 -0.015 0.000 1.374 242 M HN 0.180 nan 8.290 nan 0.000 0.411 243 L N -0.611 120.613 121.223 0.002 0.000 2.083 243 L HA -0.222 4.119 4.340 0.002 0.000 0.209 243 L C 2.196 179.092 176.870 0.043 0.000 1.083 243 L CA 1.630 56.488 54.840 0.030 0.000 0.752 243 L CB -0.793 41.282 42.059 0.026 0.000 0.899 243 L HN 0.478 nan 8.230 nan 0.000 0.433 244 N N 0.105 118.819 118.700 0.024 0.000 2.188 244 N HA -0.149 4.593 4.740 0.002 0.000 0.184 244 N C 1.923 177.449 175.510 0.027 0.000 1.018 244 N CA 0.758 53.823 53.050 0.025 0.000 0.858 244 N CB 0.041 38.536 38.487 0.013 0.000 0.989 244 N HN 0.185 nan 8.380 nan 0.000 0.426 245 I N 0.267 120.846 120.570 0.016 0.000 2.226 245 I HA -0.238 3.933 4.170 0.002 0.000 0.245 245 I C 2.069 178.188 176.117 0.004 0.000 1.100 245 I CA 0.599 61.903 61.300 0.006 0.000 1.374 245 I CB -0.181 37.817 38.000 -0.004 0.000 1.057 245 I HN 0.262 nan 8.210 nan 0.000 0.413 246 L N 1.071 122.305 121.223 0.017 0.000 2.083 246 L HA -0.117 4.224 4.340 0.002 0.000 0.209 246 L C 2.550 179.484 176.870 0.107 0.000 1.083 246 L CA 2.025 56.877 54.840 0.019 0.000 0.752 246 L CB -0.896 41.200 42.059 0.060 0.000 0.899 246 L HN 0.199 nan 8.230 nan 0.000 0.433 247 A N -0.764 122.141 122.820 0.141 0.000 1.902 247 A HA -0.223 4.098 4.320 0.002 0.000 0.217 247 A C 2.256 179.913 177.584 0.122 0.000 1.181 247 A CA 1.919 54.056 52.037 0.167 0.000 0.623 247 A CB -0.979 18.078 19.000 0.095 0.000 0.818 247 A HN 0.457 nan 8.150 nan 0.000 0.443 248 L N -0.242 121.019 121.223 0.063 0.000 2.083 248 L HA -0.103 4.238 4.340 0.002 0.000 0.209 248 L C 2.356 179.236 176.870 0.017 0.000 1.083 248 L CA 1.637 56.499 54.840 0.038 0.000 0.752 248 L CB -0.294 41.776 42.059 0.019 0.000 0.899 248 L HN 0.162 nan 8.230 nan 0.000 0.433 249 V N -1.309 118.592 119.914 -0.021 0.000 2.307 249 V HA -0.315 3.806 4.120 0.002 0.000 0.245 249 V C 2.186 178.223 176.094 -0.096 0.000 1.045 249 V CA 1.964 64.206 62.300 -0.096 0.000 1.024 249 V CB -0.812 30.897 31.823 -0.190 0.000 0.651 249 V HN 0.438 nan 8.190 nan 0.000 0.449 250 Y N -0.173 120.105 120.300 -0.036 0.000 2.224 250 Y HA -0.208 4.343 4.550 0.002 0.000 0.289 250 Y C 2.852 178.688 175.900 -0.107 0.000 1.146 250 Y CA 1.669 59.732 58.100 -0.062 0.000 1.182 250 Y CB -0.124 38.311 38.460 -0.042 0.000 0.983 250 Y HN 0.024 nan 8.280 nan 0.000 0.524 251 R N 0.740 121.294 120.500 0.089 0.000 2.115 251 R HA -0.190 4.152 4.340 0.002 0.000 0.230 251 R C 1.389 177.672 176.300 -0.027 0.000 1.111 251 R CA 1.823 57.933 56.100 0.017 0.000 0.976 251 R CB -0.521 29.835 30.300 0.093 0.000 0.870 251 R HN 0.365 nan 8.270 nan 0.000 0.445 252 D N 0.222 120.615 120.400 -0.012 0.000 2.264 252 D HA -0.121 4.520 4.640 0.002 0.000 0.208 252 D C 0.836 177.109 176.300 -0.046 0.000 0.966 252 D CA 0.988 54.976 54.000 -0.021 0.000 0.864 252 D CB 0.227 41.013 40.800 -0.023 0.000 0.933 252 D HN 0.308 nan 8.370 nan 0.000 0.499 253 Q N -0.369 119.392 119.800 -0.065 0.000 2.204 253 Q HA 0.200 4.541 4.340 0.002 0.000 0.209 253 Q C -0.177 175.739 176.000 -0.139 0.000 0.861 253 Q CA -0.186 55.575 55.803 -0.069 0.000 0.971 253 Q CB 0.366 29.083 28.738 -0.036 0.000 1.095 253 Q HN 0.181 nan 8.270 nan 0.000 0.486 254 N N 1.046 119.585 118.700 -0.268 0.000 2.708 254 N HA -0.184 4.557 4.740 0.002 0.000 0.251 254 N C -0.791 174.267 175.510 -0.752 0.000 1.123 254 N CA 1.054 53.742 53.050 -0.603 0.000 0.739 254 N CB -0.772 37.557 38.487 -0.264 0.000 1.113 254 N HN 0.367 nan 8.380 nan 0.000 0.561 255 K N 0.693 120.827 120.400 -0.442 0.000 2.222 255 K HA 0.142 4.463 4.320 0.002 0.000 0.243 255 K C 0.666 177.122 176.600 -0.240 0.000 1.160 255 K CA -0.227 55.911 56.287 -0.248 0.000 1.090 255 K CB -0.059 32.439 32.500 -0.003 0.000 1.694 255 K HN 0.276 nan 8.250 nan 0.000 0.361 256 Y N 1.503 121.805 120.300 0.003 0.000 2.200 256 Y HA -0.261 4.290 4.550 0.002 0.000 0.290 256 Y C 2.246 178.127 175.900 -0.032 0.000 1.137 256 Y CA 0.733 58.827 58.100 -0.011 0.000 1.163 256 Y CB -0.044 38.413 38.460 -0.004 0.000 0.988 256 Y HN 0.297 nan 8.280 nan 0.000 0.518 257 K N 0.771 121.239 120.400 0.114 0.000 2.034 257 K HA -0.257 4.065 4.320 0.002 0.000 0.214 257 K C 1.558 178.135 176.600 -0.038 0.000 1.051 257 K CA 2.034 58.352 56.287 0.051 0.000 0.931 257 K CB -0.746 31.766 32.500 0.020 0.000 0.715 257 K HN 0.304 nan 8.250 nan 0.000 0.446 258 E N 1.070 121.152 120.200 -0.196 0.000 2.106 258 E HA -0.061 4.290 4.350 0.002 0.000 0.192 258 E C 2.074 178.452 176.600 -0.371 0.000 0.984 258 E CA 1.517 57.635 56.400 -0.469 0.000 0.806 258 E CB -0.311 28.778 29.700 -1.018 0.000 0.750 258 E HN 0.491 nan 8.360 nan 0.000 0.458 259 A N 0.733 123.452 122.820 -0.170 0.000 1.897 259 A HA 0.013 4.334 4.320 0.002 0.000 0.215 259 A C 2.345 179.936 177.584 0.011 0.000 1.181 259 A CA 1.593 53.636 52.037 0.011 0.000 0.620 259 A CB -0.772 18.283 19.000 0.090 0.000 0.821 259 A HN 0.281 nan 8.150 nan 0.000 0.443 260 A N -1.223 121.590 122.820 -0.012 0.000 1.933 260 A HA -0.222 4.100 4.320 0.002 0.000 0.218 260 A C 2.108 179.686 177.584 -0.010 0.000 1.175 260 A CA 1.717 53.699 52.037 -0.090 0.000 0.628 260 A CB -0.981 17.918 19.000 -0.168 0.000 0.814 260 A HN 0.737 nan 8.150 nan 0.000 0.444 261 H N 0.098 119.147 119.070 -0.036 0.000 2.352 261 H HA -0.090 4.467 4.556 0.002 0.000 0.299 261 H C 1.828 177.154 175.328 -0.004 0.000 1.097 261 H CA 2.080 58.120 56.048 -0.013 0.000 1.311 261 H CB -0.111 29.621 29.762 -0.049 0.000 1.377 261 H HN 0.447 nan 8.280 nan 0.000 0.504 262 L N -0.113 121.167 121.223 0.095 0.000 2.179 262 L HA -0.135 4.206 4.340 0.002 0.000 0.208 262 L C 2.722 179.605 176.870 0.022 0.000 1.096 262 L CA 0.203 55.093 54.840 0.083 0.000 0.779 262 L CB -0.218 41.928 42.059 0.145 0.000 0.922 262 L HN 0.173 nan 8.230 nan 0.000 0.443 263 L N 0.087 121.309 121.223 -0.002 0.000 2.141 263 L HA -0.149 4.192 4.340 0.002 0.000 0.209 263 L C 2.305 179.152 176.870 -0.037 0.000 1.094 263 L CA 1.459 56.285 54.840 -0.022 0.000 0.763 263 L CB -0.746 41.283 42.059 -0.050 0.000 0.908 263 L HN 0.252 nan 8.230 nan 0.000 0.437 264 N N -0.198 118.466 118.700 -0.059 0.000 2.061 264 N HA -0.235 4.506 4.740 0.002 0.000 0.193 264 N C 1.518 177.001 175.510 -0.046 0.000 1.030 264 N CA 1.719 54.736 53.050 -0.055 0.000 0.856 264 N CB -0.247 38.187 38.487 -0.087 0.000 1.023 264 N HN 0.379 nan 8.380 nan 0.000 0.424 265 D N 0.595 120.963 120.400 -0.053 0.000 2.117 265 D HA -0.022 4.619 4.640 0.002 0.000 0.197 265 D C 1.757 178.087 176.300 0.049 0.000 0.987 265 D CA 1.107 55.114 54.000 0.011 0.000 0.829 265 D CB -0.185 40.650 40.800 0.058 0.000 0.961 265 D HN 0.245 nan 8.370 nan 0.000 0.460 266 A N 0.125 122.961 122.820 0.026 0.000 1.933 266 A HA -0.117 4.205 4.320 0.002 0.000 0.218 266 A C 2.176 179.763 177.584 0.005 0.000 1.175 266 A CA 1.069 53.114 52.037 0.015 0.000 0.628 266 A CB -0.703 18.301 19.000 0.006 0.000 0.814 266 A HN 0.330 nan 8.150 nan 0.000 0.444 267 L N -0.175 121.047 121.223 -0.001 0.000 2.017 267 L HA -0.075 4.267 4.340 0.002 0.000 0.208 267 L C 2.705 179.575 176.870 0.000 0.000 1.073 267 L CA 2.220 57.059 54.840 -0.003 0.000 0.745 267 L CB -0.735 41.321 42.059 -0.004 0.000 0.894 267 L HN 0.334 nan 8.230 nan 0.000 0.432 268 A N -0.292 122.531 122.820 0.005 0.000 1.908 268 A HA -0.217 4.105 4.320 0.002 0.000 0.218 268 A C 2.244 179.836 177.584 0.013 0.000 1.181 268 A CA 2.293 54.334 52.037 0.007 0.000 0.627 268 A CB -0.972 18.031 19.000 0.005 0.000 0.818 268 A HN 0.550 nan 8.150 nan 0.000 0.445 269 I N -1.232 119.354 120.570 0.027 0.000 2.252 269 I HA -0.216 3.955 4.170 0.002 0.000 0.245 269 I C 2.693 178.796 176.117 -0.024 0.000 1.102 269 I CA 1.267 62.580 61.300 0.021 0.000 1.385 269 I CB -0.290 37.730 38.000 0.034 0.000 1.064 269 I HN 0.228 nan 8.210 nan 0.000 0.414 270 R N 0.491 120.972 120.500 -0.032 0.000 2.148 270 R HA -0.111 4.230 4.340 0.002 0.000 0.223 270 R C 2.091 178.357 176.300 -0.058 0.000 1.088 270 R CA 0.973 57.035 56.100 -0.063 0.000 0.985 270 R CB -0.128 30.143 30.300 -0.048 0.000 0.880 270 R HN 0.444 nan 8.270 nan 0.000 0.451 271 E N 0.517 120.701 120.200 -0.027 0.000 2.046 271 E HA -0.143 4.208 4.350 0.002 0.000 0.190 271 E C 1.762 178.348 176.600 -0.023 0.000 0.982 271 E CA 1.053 57.443 56.400 -0.016 0.000 0.800 271 E CB 0.167 29.864 29.700 -0.005 0.000 0.756 271 E HN 0.229 nan 8.360 nan 0.000 0.449 272 K N -0.020 120.366 120.400 -0.022 0.000 2.057 272 K HA -0.061 4.260 4.320 0.002 0.000 0.206 272 K C 2.212 178.789 176.600 -0.038 0.000 1.050 272 K CA 1.589 57.864 56.287 -0.021 0.000 0.935 272 K CB -0.005 32.490 32.500 -0.008 0.000 0.715 272 K HN 0.068 nan 8.250 nan 0.000 0.439 273 T N 1.351 115.868 114.554 -0.062 0.000 2.814 273 T HA 0.011 4.363 4.350 0.002 0.000 0.254 273 T C 1.881 176.508 174.700 -0.122 0.000 1.037 273 T CA 0.839 62.883 62.100 -0.094 0.000 1.143 273 T CB -0.061 68.728 68.868 -0.133 0.000 0.866 273 T HN 0.042 nan 8.240 nan 0.000 0.431 274 L N 0.263 121.387 121.223 -0.166 0.000 2.375 274 L HA 0.370 4.711 4.340 0.002 0.000 0.215 274 L C 1.217 178.029 176.870 -0.097 0.000 1.108 274 L CA 0.110 54.798 54.840 -0.254 0.000 0.830 274 L CB -0.280 41.425 42.059 -0.589 0.000 0.959 274 L HN 0.526 nan 8.230 nan 0.000 0.457 275 G N 0.747 109.522 108.800 -0.042 0.000 2.674 275 G HA2 -0.173 3.788 3.960 0.002 0.000 0.686 275 G HA3 -0.173 3.788 3.960 0.002 0.000 0.686 275 G C 0.195 175.114 174.900 0.032 0.000 1.195 275 G CA -0.147 44.958 45.100 0.009 0.000 0.776 275 G HN 0.278 nan 8.290 nan 0.000 0.654 276 K N -0.523 119.891 120.400 0.023 0.000 2.555 276 K HA 0.108 4.429 4.320 0.002 0.000 0.193 276 K C 0.251 176.869 176.600 0.029 0.000 1.032 276 K CA 1.252 57.552 56.287 0.022 0.000 1.004 276 K CB 0.450 32.957 32.500 0.011 0.000 0.804 276 K HN 0.312 nan 8.250 nan 0.000 0.496 277 D N 0.157 120.583 120.400 0.044 0.000 2.500 277 D HA 0.002 4.643 4.640 0.002 0.000 0.217 277 D C -0.439 175.884 176.300 0.038 0.000 1.159 277 D CA -0.128 53.889 54.000 0.028 0.000 0.828 277 D CB 0.228 41.034 40.800 0.010 0.000 1.039 277 D HN 0.285 nan 8.370 nan 0.000 0.512 278 H N 2.698 121.755 119.070 -0.023 0.000 2.848 278 H HA 0.030 4.587 4.556 0.002 0.000 0.341 278 H C -1.410 173.902 175.328 -0.026 0.000 1.060 278 H CA -0.791 55.242 56.048 -0.024 0.000 1.444 278 H CB 1.872 31.620 29.762 -0.024 0.000 1.446 278 H HN -0.119 nan 8.280 nan 0.000 0.583 279 P HA -0.128 nan 4.420 nan 0.000 0.220 279 P C 1.048 178.340 177.300 -0.013 0.000 1.148 279 P CA 1.409 64.413 63.100 -0.160 0.000 0.803 279 P CB 0.080 31.637 31.700 -0.239 0.000 0.782 280 A N 0.109 123.030 122.820 0.168 0.000 1.898 280 A HA -0.098 4.224 4.320 0.002 0.000 0.216 280 A C 2.456 180.109 177.584 0.115 0.000 1.181 280 A CA 1.570 53.721 52.037 0.190 0.000 0.620 280 A CB -1.598 17.565 19.000 0.271 0.000 0.819 280 A HN 0.053 nan 8.150 nan 0.000 0.442 281 V N 0.003 119.999 119.914 0.137 0.000 2.332 281 V HA -0.293 3.828 4.120 0.002 0.000 0.248 281 V C 3.057 179.171 176.094 0.034 0.000 1.055 281 V CA 2.025 64.363 62.300 0.063 0.000 1.038 281 V CB -1.264 30.597 31.823 0.064 0.000 0.651 281 V HN 0.618 nan 8.190 nan 0.000 0.450 282 A N -0.136 122.699 122.820 0.026 0.000 1.933 282 A HA -0.119 4.202 4.320 0.002 0.000 0.218 282 A C 2.413 179.996 177.584 -0.001 0.000 1.175 282 A CA 2.118 54.155 52.037 0.001 0.000 0.628 282 A CB -0.719 18.270 19.000 -0.019 0.000 0.814 282 A HN 0.584 nan 8.150 nan 0.000 0.444 283 A N -0.842 121.981 122.820 0.006 0.000 1.898 283 A HA -0.053 4.268 4.320 0.002 0.000 0.216 283 A C 2.306 179.891 177.584 0.001 0.000 1.181 283 A CA 2.218 54.257 52.037 0.004 0.000 0.620 283 A CB -1.215 17.792 19.000 0.010 0.000 0.819 283 A HN 0.453 nan 8.150 nan 0.000 0.442 284 T N 0.622 115.179 114.554 0.005 0.000 2.746 284 T HA -0.093 4.258 4.350 0.002 0.000 0.267 284 T C 1.819 176.509 174.700 -0.016 0.000 1.039 284 T CA 1.447 63.543 62.100 -0.005 0.000 1.142 284 T CB -0.442 68.426 68.868 -0.001 0.000 0.866 284 T HN 0.327 nan 8.240 nan 0.000 0.444 285 L N 1.092 122.311 121.223 -0.007 0.000 2.042 285 L HA -0.167 4.174 4.340 0.002 0.000 0.210 285 L C 2.619 179.482 176.870 -0.012 0.000 1.076 285 L CA 1.153 55.990 54.840 -0.005 0.000 0.749 285 L CB -0.667 41.393 42.059 0.002 0.000 0.893 285 L HN 0.184 nan 8.230 nan 0.000 0.432 286 N N -0.096 118.596 118.700 -0.014 0.000 2.058 286 N HA -0.172 4.569 4.740 0.002 0.000 0.191 286 N C 1.635 177.130 175.510 -0.025 0.000 1.037 286 N CA 1.223 54.264 53.050 -0.015 0.000 0.848 286 N CB -0.525 37.955 38.487 -0.011 0.000 1.021 286 N HN 0.257 nan 8.380 nan 0.000 0.422 287 N N 0.760 119.443 118.700 -0.028 0.000 2.061 287 N HA -0.158 4.583 4.740 0.002 0.000 0.193 287 N C 1.721 177.179 175.510 -0.086 0.000 1.030 287 N CA 0.664 53.691 53.050 -0.038 0.000 0.856 287 N CB -0.532 37.940 38.487 -0.026 0.000 1.023 287 N HN 0.172 nan 8.380 nan 0.000 0.424 288 L N 1.049 122.202 121.223 -0.116 0.000 2.131 288 L HA -0.016 4.325 4.340 0.002 0.000 0.210 288 L C 2.114 178.791 176.870 -0.321 0.000 1.092 288 L CA 1.371 56.058 54.840 -0.254 0.000 0.759 288 L CB -0.708 41.231 42.059 -0.200 0.000 0.903 288 L HN 0.117 nan 8.230 nan 0.000 0.435 289 A N -1.476 121.284 122.820 -0.101 0.000 1.897 289 A HA -0.097 4.225 4.320 0.002 0.000 0.215 289 A C 2.242 179.823 177.584 -0.005 0.000 1.181 289 A CA 1.596 53.642 52.037 0.015 0.000 0.620 289 A CB -0.937 18.091 19.000 0.046 0.000 0.821 289 A HN 0.249 nan 8.150 nan 0.000 0.443 290 V N 0.257 120.148 119.914 -0.038 0.000 2.332 290 V HA -0.280 3.841 4.120 0.002 0.000 0.248 290 V C 2.561 178.608 176.094 -0.079 0.000 1.055 290 V CA 2.027 64.307 62.300 -0.033 0.000 1.038 290 V CB -0.774 31.035 31.823 -0.023 0.000 0.651 290 V HN 0.570 nan 8.190 nan 0.000 0.450 291 L N -1.647 119.498 121.223 -0.130 0.000 2.056 291 L HA -0.192 4.149 4.340 0.002 0.000 0.207 291 L C 2.453 179.244 176.870 -0.132 0.000 1.078 291 L CA 1.927 56.676 54.840 -0.151 0.000 0.749 291 L CB -0.655 41.288 42.059 -0.192 0.000 0.901 291 L HN 0.316 nan 8.230 nan 0.000 0.433 292 Y N -0.251 120.004 120.300 -0.075 0.000 2.181 292 Y HA -0.181 4.371 4.550 0.002 0.000 0.288 292 Y C 2.624 178.385 175.900 -0.233 0.000 1.146 292 Y CA 0.501 58.528 58.100 -0.120 0.000 1.164 292 Y CB -0.575 37.836 38.460 -0.083 0.000 0.982 292 Y HN 0.202 nan 8.280 nan 0.000 0.515 293 G N -0.142 108.642 108.800 -0.027 0.000 2.432 293 G HA2 -0.285 3.677 3.960 0.002 0.000 0.219 293 G HA3 -0.285 3.677 3.960 0.002 0.000 0.219 293 G C 1.541 176.314 174.900 -0.211 0.000 1.135 293 G CA 0.954 45.981 45.100 -0.122 0.000 0.767 293 G HN 0.177 nan 8.290 nan 0.000 0.550 294 K N 0.532 120.795 120.400 -0.228 0.000 2.217 294 K HA 0.107 4.429 4.320 0.002 0.000 0.202 294 K C 2.423 178.798 176.600 -0.375 0.000 1.051 294 K CA 0.545 56.608 56.287 -0.373 0.000 0.952 294 K CB -0.117 31.962 32.500 -0.702 0.000 0.736 294 K HN 0.211 nan 8.250 nan 0.000 0.453 295 R N -1.425 118.907 120.500 -0.279 0.000 2.297 295 R HA 0.135 4.476 4.340 0.002 0.000 0.197 295 R C 0.635 176.804 176.300 -0.220 0.000 0.943 295 R CA 0.697 56.701 56.100 -0.159 0.000 1.038 295 R CB 0.352 30.630 30.300 -0.036 0.000 0.957 295 R HN 0.372 nan 8.270 nan 0.000 0.484 296 G N 1.750 110.280 108.800 -0.450 0.000 2.132 296 G HA2 -0.286 3.675 3.960 0.002 0.000 0.234 296 G HA3 -0.286 3.675 3.960 0.002 0.000 0.234 296 G C -0.008 174.433 174.900 -0.764 0.000 0.989 296 G CA -0.136 44.512 45.100 -0.752 0.000 0.676 296 G HN 0.253 nan 8.290 nan 0.000 0.522 297 K N 0.608 120.681 120.400 -0.545 0.000 2.518 297 K HA 0.433 4.754 4.320 0.002 0.000 0.244 297 K C 0.977 177.414 176.600 -0.271 0.000 1.232 297 K CA -0.538 55.558 56.287 -0.319 0.000 1.189 297 K CB -0.157 32.209 32.500 -0.223 0.000 1.737 297 K HN 0.512 nan 8.250 nan 0.000 0.333 298 Y N 0.223 120.516 120.300 -0.011 0.000 2.373 298 Y HA -0.183 4.368 4.550 0.002 0.000 0.293 298 Y C 2.312 178.201 175.900 -0.019 0.000 1.129 298 Y CA 0.727 58.825 58.100 -0.002 0.000 1.226 298 Y CB 0.009 38.468 38.460 -0.002 0.000 1.000 298 Y HN 0.279 nan 8.280 nan 0.000 0.549 299 K N 0.939 121.395 120.400 0.093 0.000 2.032 299 K HA -0.215 4.107 4.320 0.002 0.000 0.209 299 K C 1.567 178.153 176.600 -0.023 0.000 1.048 299 K CA 1.932 58.237 56.287 0.030 0.000 0.927 299 K CB -0.069 32.431 32.500 0.001 0.000 0.712 299 K HN 0.377 nan 8.250 nan 0.000 0.441 300 E N -0.640 119.496 120.200 -0.107 0.000 2.371 300 E HA -0.066 4.285 4.350 0.002 0.000 0.194 300 E C 1.684 178.232 176.600 -0.087 0.000 1.012 300 E CA 0.490 56.779 56.400 -0.185 0.000 0.860 300 E CB 0.234 29.674 29.700 -0.434 0.000 0.811 300 E HN 0.389 nan 8.360 nan 0.000 0.502 301 A N 1.459 124.291 122.820 0.021 0.000 1.930 301 A HA -0.174 4.147 4.320 0.002 0.000 0.215 301 A C 2.010 179.649 177.584 0.091 0.000 1.176 301 A CA 0.993 53.121 52.037 0.152 0.000 0.632 301 A CB -0.236 18.873 19.000 0.182 0.000 0.819 301 A HN 0.159 nan 8.150 nan 0.000 0.445 302 E N -0.116 120.120 120.200 0.060 0.000 2.049 302 E HA -0.192 4.159 4.350 0.002 0.000 0.198 302 E C -0.697 175.916 176.600 0.023 0.000 1.007 302 E CA 1.805 58.226 56.400 0.034 0.000 0.809 302 E CB -0.661 29.064 29.700 0.041 0.000 0.749 302 E HN 0.417 nan 8.360 nan 0.000 0.450 303 P HA -0.180 nan 4.420 nan 0.000 0.216 303 P C 1.234 178.548 177.300 0.023 0.000 1.153 303 P CA 1.315 64.427 63.100 0.020 0.000 0.858 303 P CB -0.072 31.637 31.700 0.015 0.000 0.789 304 L N -1.525 119.723 121.223 0.041 0.000 2.056 304 L HA -0.178 4.163 4.340 0.002 0.000 0.207 304 L C 2.816 179.695 176.870 0.015 0.000 1.078 304 L CA 1.324 56.189 54.840 0.042 0.000 0.749 304 L CB -1.404 40.705 42.059 0.082 0.000 0.901 304 L HN 0.115 nan 8.230 nan 0.000 0.433 305 C N 0.532 119.836 119.300 0.007 0.000 2.446 305 C HA -0.133 4.329 4.460 0.002 0.000 0.277 305 C C 2.914 177.871 174.990 -0.056 0.000 1.275 305 C CA 0.872 59.872 59.018 -0.031 0.000 1.727 305 C CB -0.522 27.189 27.740 -0.049 0.000 2.010 305 C HN 0.413 nan 8.230 nan 0.000 0.486 306 K N 0.079 120.452 120.400 -0.043 0.000 2.032 306 K HA -0.213 4.108 4.320 0.002 0.000 0.209 306 K C 2.284 178.873 176.600 -0.018 0.000 1.048 306 K CA 1.935 58.203 56.287 -0.032 0.000 0.927 306 K CB -0.309 32.195 32.500 0.006 0.000 0.712 306 K HN 0.405 nan 8.250 nan 0.000 0.441 307 R N 1.024 121.519 120.500 -0.008 0.000 2.081 307 R HA -0.119 4.223 4.340 0.002 0.000 0.235 307 R C 2.030 178.322 176.300 -0.014 0.000 1.131 307 R CA 1.628 57.724 56.100 -0.005 0.000 0.960 307 R CB -0.440 29.862 30.300 0.003 0.000 0.856 307 R HN 0.210 nan 8.270 nan 0.000 0.436 308 A N 0.649 123.458 122.820 -0.019 0.000 1.933 308 A HA -0.127 4.194 4.320 0.002 0.000 0.218 308 A C 2.047 179.608 177.584 -0.038 0.000 1.175 308 A CA 1.471 53.493 52.037 -0.026 0.000 0.628 308 A CB -0.695 18.289 19.000 -0.026 0.000 0.814 308 A HN 0.407 nan 8.150 nan 0.000 0.444 309 L N -0.102 121.092 121.223 -0.048 0.000 1.994 309 L HA -0.128 4.213 4.340 0.002 0.000 0.208 309 L C 2.128 178.971 176.870 -0.045 0.000 1.071 309 L CA 2.647 57.453 54.840 -0.057 0.000 0.745 309 L CB -0.804 41.210 42.059 -0.075 0.000 0.892 309 L HN 0.450 nan 8.230 nan 0.000 0.431 310 E N -0.180 120.002 120.200 -0.030 0.000 2.086 310 E HA -0.271 4.080 4.350 0.002 0.000 0.200 310 E C 2.139 178.719 176.600 -0.034 0.000 1.012 310 E CA 2.443 58.828 56.400 -0.025 0.000 0.812 310 E CB -0.319 29.373 29.700 -0.013 0.000 0.743 310 E HN 0.600 nan 8.360 nan 0.000 0.453 311 I N -0.115 120.435 120.570 -0.033 0.000 2.179 311 I HA -0.272 3.900 4.170 0.002 0.000 0.242 311 I C 2.490 178.574 176.117 -0.055 0.000 1.088 311 I CA 0.955 62.232 61.300 -0.038 0.000 1.357 311 I CB -0.142 37.840 38.000 -0.030 0.000 1.051 311 I HN 0.015 nan 8.210 nan 0.000 0.409 312 R N 1.296 121.761 120.500 -0.058 0.000 2.096 312 R HA -0.214 4.127 4.340 0.002 0.000 0.240 312 R C 2.069 178.320 176.300 -0.082 0.000 1.139 312 R CA 1.815 57.871 56.100 -0.073 0.000 0.952 312 R CB -0.346 29.917 30.300 -0.061 0.000 0.854 312 R HN 0.387 nan 8.270 nan 0.000 0.436 313 E N -0.189 119.966 120.200 -0.075 0.000 2.051 313 E HA -0.229 4.122 4.350 0.002 0.000 0.192 313 E C 1.854 178.408 176.600 -0.078 0.000 0.991 313 E CA 1.450 57.797 56.400 -0.088 0.000 0.799 313 E CB -0.155 29.488 29.700 -0.095 0.000 0.748 313 E HN 0.306 nan 8.360 nan 0.000 0.449 314 K N 0.886 121.248 120.400 -0.063 0.000 2.063 314 K HA -0.164 4.158 4.320 0.002 0.000 0.208 314 K C 1.938 178.504 176.600 -0.057 0.000 1.048 314 K CA 1.457 57.713 56.287 -0.052 0.000 0.928 314 K CB 0.109 32.584 32.500 -0.041 0.000 0.713 314 K HN -0.001 nan 8.250 nan 0.000 0.442 315 V N 0.965 120.835 119.914 -0.073 0.000 2.500 315 V HA -0.103 4.019 4.120 0.002 0.000 0.243 315 V C 2.144 178.175 176.094 -0.105 0.000 1.039 315 V CA 1.083 63.331 62.300 -0.086 0.000 1.053 315 V CB -0.083 31.679 31.823 -0.102 0.000 0.695 315 V HN 0.277 nan 8.190 nan 0.000 0.463 316 L N -0.317 120.826 121.223 -0.134 0.000 2.408 316 L HA 0.501 4.842 4.340 0.002 0.000 0.215 316 L C 1.018 177.843 176.870 -0.076 0.000 1.081 316 L CA 0.844 55.568 54.840 -0.192 0.000 0.840 316 L CB 0.015 41.842 42.059 -0.387 0.000 1.002 316 L HN 0.543 nan 8.230 nan 0.000 0.468 317 G N 0.158 108.927 108.800 -0.053 0.000 2.770 317 G HA2 -0.167 3.794 3.960 0.002 0.000 0.686 317 G HA3 -0.167 3.794 3.960 0.002 0.000 0.686 317 G C 0.028 174.884 174.900 -0.074 0.000 1.180 317 G CA -0.475 44.610 45.100 -0.026 0.000 0.767 317 G HN -0.008 nan 8.290 nan 0.000 0.646 318 K N -0.067 120.205 120.400 -0.213 0.000 2.173 318 K HA -0.098 4.224 4.320 0.002 0.000 0.207 318 K C 1.068 177.310 176.600 -0.596 0.000 1.046 318 K CA 1.914 57.896 56.287 -0.508 0.000 0.929 318 K CB -0.140 31.836 32.500 -0.874 0.000 0.720 318 K HN 0.461 nan 8.250 nan 0.000 0.453 319 F N -0.600 119.361 119.950 0.019 0.000 2.908 319 F HA 0.134 4.662 4.527 0.002 0.000 0.328 319 F C 0.483 176.288 175.800 0.010 0.000 1.211 319 F CA -0.702 57.295 58.000 -0.005 0.000 1.291 319 F CB 0.236 39.227 39.000 -0.015 0.000 0.962 319 F HN 0.012 nan 8.300 nan 0.000 0.505 320 H N 2.199 121.296 119.070 0.044 0.000 2.548 320 H HA 0.156 4.713 4.556 0.002 0.000 0.331 320 H C -1.825 173.504 175.328 0.002 0.000 1.093 320 H CA -1.714 54.351 56.048 0.028 0.000 1.367 320 H CB 2.040 31.803 29.762 0.002 0.000 1.455 320 H HN -0.023 nan 8.280 nan 0.000 0.519 321 P HA -0.167 nan 4.420 nan 0.000 0.217 321 P C 0.697 178.022 177.300 0.042 0.000 1.151 321 P CA 1.359 64.386 63.100 -0.121 0.000 0.849 321 P CB 0.368 31.979 31.700 -0.148 0.000 0.787 322 D N -1.462 119.077 120.400 0.233 0.000 2.219 322 D HA -0.090 4.551 4.640 0.002 0.000 0.205 322 D C 1.894 178.257 176.300 0.104 0.000 0.970 322 D CA 0.677 54.806 54.000 0.215 0.000 0.851 322 D CB -0.731 40.226 40.800 0.261 0.000 0.943 322 D HN 0.009 nan 8.370 nan 0.000 0.488 323 V N 1.021 120.988 119.914 0.088 0.000 2.358 323 V HA -0.208 3.914 4.120 0.002 0.000 0.246 323 V C 2.465 178.519 176.094 -0.067 0.000 1.047 323 V CA 1.689 63.984 62.300 -0.009 0.000 1.035 323 V CB -0.758 31.048 31.823 -0.029 0.000 0.658 323 V HN 0.205 nan 8.190 nan 0.000 0.452 324 A N -0.342 122.399 122.820 -0.131 0.000 1.933 324 A HA -0.263 4.058 4.320 0.002 0.000 0.218 324 A C 2.342 179.883 177.584 -0.072 0.000 1.175 324 A CA 2.158 54.025 52.037 -0.283 0.000 0.628 324 A CB -0.461 18.027 19.000 -0.854 0.000 0.814 324 A HN 0.517 nan 8.150 nan 0.000 0.444 325 K N -0.948 119.486 120.400 0.057 0.000 2.057 325 K HA -0.226 4.095 4.320 0.002 0.000 0.207 325 K C 2.312 178.942 176.600 0.049 0.000 1.049 325 K CA 1.727 58.093 56.287 0.130 0.000 0.931 325 K CB -0.121 32.456 32.500 0.129 0.000 0.714 325 K HN 0.449 nan 8.250 nan 0.000 0.440 326 Q N 0.851 120.651 119.800 0.000 0.000 2.119 326 Q HA -0.067 4.274 4.340 0.002 0.000 0.201 326 Q C 1.846 177.782 176.000 -0.107 0.000 0.972 326 Q CA 1.326 57.101 55.803 -0.047 0.000 0.847 326 Q CB -0.060 28.646 28.738 -0.053 0.000 0.903 326 Q HN 0.360 nan 8.270 nan 0.000 0.433 327 L N -0.567 120.593 121.223 -0.105 0.000 2.093 327 L HA -0.135 4.206 4.340 0.002 0.000 0.208 327 L C 2.342 179.125 176.870 -0.145 0.000 1.085 327 L CA 1.187 55.934 54.840 -0.155 0.000 0.755 327 L CB -0.375 41.628 42.059 -0.093 0.000 0.904 327 L HN 0.156 nan 8.230 nan 0.000 0.435 328 S N 0.001 115.692 115.700 -0.015 0.000 2.368 328 S HA -0.143 4.329 4.470 0.002 0.000 0.225 328 S C 1.705 176.282 174.600 -0.039 0.000 1.030 328 S CA 1.278 59.524 58.200 0.076 0.000 0.999 328 S CB -0.312 63.036 63.200 0.246 0.000 0.844 328 S HN 0.454 nan 8.310 nan 0.000 0.459 329 N N 1.334 120.004 118.700 -0.049 0.000 2.244 329 N HA 0.022 4.764 4.740 0.002 0.000 0.183 329 N C 1.505 176.927 175.510 -0.146 0.000 1.016 329 N CA 0.455 53.467 53.050 -0.064 0.000 0.866 329 N CB -0.467 37.996 38.487 -0.039 0.000 0.980 329 N HN 0.190 nan 8.380 nan 0.000 0.430 330 L N 1.261 122.325 121.223 -0.265 0.000 2.056 330 L HA 0.051 4.392 4.340 0.002 0.000 0.207 330 L C 2.151 178.812 176.870 -0.348 0.000 1.078 330 L CA 1.173 55.762 54.840 -0.419 0.000 0.749 330 L CB -1.446 40.097 42.059 -0.860 0.000 0.901 330 L HN 0.065 nan 8.230 nan 0.000 0.433 331 A N -0.722 121.881 122.820 -0.362 0.000 1.877 331 A HA -0.235 4.086 4.320 0.002 0.000 0.216 331 A C 2.257 179.684 177.584 -0.262 0.000 1.186 331 A CA 1.847 53.656 52.037 -0.380 0.000 0.620 331 A CB -0.878 17.428 19.000 -1.157 0.000 0.822 331 A HN 0.377 nan 8.150 nan 0.000 0.443 332 L N -0.976 120.130 121.223 -0.196 0.000 2.083 332 L HA -0.117 4.224 4.340 0.002 0.000 0.209 332 L C 2.257 179.062 176.870 -0.109 0.000 1.083 332 L CA 1.734 56.529 54.840 -0.075 0.000 0.752 332 L CB -0.539 41.516 42.059 -0.006 0.000 0.899 332 L HN 0.381 nan 8.230 nan 0.000 0.433 333 L N -1.168 119.996 121.223 -0.099 0.000 2.083 333 L HA -0.221 4.121 4.340 0.002 0.000 0.209 333 L C 2.452 179.262 176.870 -0.101 0.000 1.083 333 L CA 1.780 56.572 54.840 -0.079 0.000 0.752 333 L CB -0.767 41.283 42.059 -0.015 0.000 0.899 333 L HN 0.353 nan 8.230 nan 0.000 0.433 334 C N -1.174 118.089 119.300 -0.062 0.000 2.450 334 C HA -0.117 4.344 4.460 0.002 0.000 0.279 334 C C 2.715 177.668 174.990 -0.062 0.000 1.335 334 C CA 0.774 59.780 59.018 -0.021 0.000 1.749 334 C CB -0.806 26.973 27.740 0.065 0.000 1.963 334 C HN 0.639 nan 8.230 nan 0.000 0.501 335 Q N 1.054 120.801 119.800 -0.088 0.000 2.167 335 Q HA -0.104 4.237 4.340 0.002 0.000 0.202 335 Q C 1.626 177.537 176.000 -0.148 0.000 0.970 335 Q CA 1.123 56.879 55.803 -0.080 0.000 0.855 335 Q CB -0.060 28.655 28.738 -0.038 0.000 0.911 335 Q HN 0.630 nan 8.270 nan 0.000 0.438 336 N N 0.131 118.657 118.700 -0.289 0.000 2.512 336 N HA -0.094 4.647 4.740 0.002 0.000 0.183 336 N C 0.680 175.982 175.510 -0.346 0.000 1.073 336 N CA 0.827 53.566 53.050 -0.518 0.000 0.911 336 N CB 0.222 37.914 38.487 -1.326 0.000 0.964 336 N HN 0.434 nan 8.380 nan 0.000 0.447 337 Q N -1.007 118.687 119.800 -0.177 0.000 2.281 337 Q HA 0.233 4.574 4.340 0.002 0.000 0.215 337 Q C 0.498 176.480 176.000 -0.031 0.000 0.867 337 Q CA 0.146 55.916 55.803 -0.054 0.000 0.940 337 Q CB 0.909 29.642 28.738 -0.007 0.000 1.111 337 Q HN 0.268 nan 8.270 nan 0.000 0.513 338 G N 2.356 111.130 108.800 -0.044 0.000 2.160 338 G HA2 -0.275 3.687 3.960 0.002 0.000 0.244 338 G HA3 -0.275 3.687 3.960 0.002 0.000 0.244 338 G C -0.221 174.671 174.900 -0.013 0.000 1.022 338 G CA 0.005 45.091 45.100 -0.023 0.000 0.741 338 G HN 0.190 nan 8.290 nan 0.000 0.508 339 K N 0.262 120.654 120.400 -0.013 0.000 2.291 339 K HA 0.605 4.926 4.320 0.002 0.000 0.242 339 K C 1.566 178.162 176.600 -0.007 0.000 1.098 339 K CA 0.089 56.371 56.287 -0.008 0.000 1.036 339 K CB 1.060 33.560 32.500 -0.000 0.000 1.655 339 K HN 0.310 nan 8.250 nan 0.000 0.432 340 A N 2.535 125.352 122.820 -0.006 0.000 1.933 340 A HA -0.188 4.133 4.320 0.002 0.000 0.218 340 A C 1.842 179.427 177.584 0.001 0.000 1.175 340 A CA 1.375 53.413 52.037 0.001 0.000 0.628 340 A CB -0.114 18.889 19.000 0.005 0.000 0.814 340 A HN 0.668 nan 8.150 nan 0.000 0.444 341 E N -0.306 119.888 120.200 -0.010 0.000 2.208 341 E HA -0.133 4.219 4.350 0.002 0.000 0.193 341 E C 1.918 178.490 176.600 -0.048 0.000 0.988 341 E CA 1.018 57.407 56.400 -0.018 0.000 0.828 341 E CB -0.015 29.665 29.700 -0.033 0.000 0.763 341 E HN 0.652 nan 8.360 nan 0.000 0.478 342 E N 0.365 120.527 120.200 -0.063 0.000 2.046 342 E HA -0.115 4.237 4.350 0.002 0.000 0.190 342 E C 2.375 178.927 176.600 -0.080 0.000 0.982 342 E CA 0.799 57.126 56.400 -0.122 0.000 0.800 342 E CB -0.158 29.528 29.700 -0.024 0.000 0.756 342 E HN 0.133 nan 8.360 nan 0.000 0.449 343 V N 2.069 121.980 119.914 -0.004 0.000 2.252 343 V HA -0.301 3.820 4.120 0.002 0.000 0.249 343 V C 2.504 178.590 176.094 -0.014 0.000 1.056 343 V CA 2.248 64.531 62.300 -0.027 0.000 1.022 343 V CB -0.630 31.192 31.823 -0.003 0.000 0.641 343 V HN 0.295 nan 8.190 nan 0.000 0.445 344 E N -0.728 119.480 120.200 0.013 0.000 2.033 344 E HA -0.321 4.030 4.350 0.002 0.000 0.199 344 E C 2.220 178.844 176.600 0.039 0.000 1.011 344 E CA 2.265 58.678 56.400 0.021 0.000 0.815 344 E CB -0.356 29.373 29.700 0.048 0.000 0.755 344 E HN 0.691 nan 8.360 nan 0.000 0.451 345 Y N -0.021 120.197 120.300 -0.136 0.000 2.128 345 Y HA -0.303 4.249 4.550 0.002 0.000 0.284 345 Y C 1.897 177.705 175.900 -0.154 0.000 1.154 345 Y CA 2.169 60.154 58.100 -0.190 0.000 1.149 345 Y CB -0.627 37.627 38.460 -0.344 0.000 0.976 345 Y HN 0.196 nan 8.280 nan 0.000 0.505 346 Y N -1.922 118.302 120.300 -0.127 0.000 2.200 346 Y HA -0.299 4.252 4.550 0.002 0.000 0.290 346 Y C 2.356 178.133 175.900 -0.205 0.000 1.137 346 Y CA 1.507 59.453 58.100 -0.257 0.000 1.163 346 Y CB -0.680 37.647 38.460 -0.221 0.000 0.988 346 Y HN 0.144 nan 8.280 nan 0.000 0.518 347 Y N -0.230 120.090 120.300 0.033 0.000 2.200 347 Y HA -0.247 4.304 4.550 0.002 0.000 0.290 347 Y C 2.546 178.413 175.900 -0.054 0.000 1.137 347 Y CA 0.758 58.849 58.100 -0.014 0.000 1.163 347 Y CB -0.141 38.290 38.460 -0.049 0.000 0.988 347 Y HN -0.014 nan 8.280 nan 0.000 0.518 348 R N -0.124 120.416 120.500 0.067 0.000 2.081 348 R HA -0.155 4.186 4.340 0.002 0.000 0.235 348 R C 2.334 178.606 176.300 -0.047 0.000 1.131 348 R CA 1.140 57.242 56.100 0.003 0.000 0.960 348 R CB -0.216 30.078 30.300 -0.009 0.000 0.856 348 R HN 0.224 nan 8.270 nan 0.000 0.436 349 R N 0.318 120.723 120.500 -0.159 0.000 2.083 349 R HA -0.113 4.228 4.340 0.002 0.000 0.237 349 R C 2.237 178.486 176.300 -0.086 0.000 1.137 349 R CA 1.653 57.653 56.100 -0.166 0.000 0.951 349 R CB -0.651 29.467 30.300 -0.302 0.000 0.851 349 R HN 0.257 nan 8.270 nan 0.000 0.434 350 A N 1.241 124.028 122.820 -0.056 0.000 1.877 350 A HA -0.153 4.168 4.320 0.002 0.000 0.216 350 A C 2.204 179.716 177.584 -0.120 0.000 1.186 350 A CA 1.131 53.102 52.037 -0.110 0.000 0.620 350 A CB -0.591 18.448 19.000 0.066 0.000 0.822 350 A HN 0.236 nan 8.150 nan 0.000 0.443 351 L N 0.282 121.543 121.223 0.064 0.000 2.079 351 L HA -0.186 4.156 4.340 0.002 0.000 0.210 351 L C 2.260 179.168 176.870 0.064 0.000 1.081 351 L CA 2.741 57.655 54.840 0.124 0.000 0.752 351 L CB -0.651 41.459 42.059 0.086 0.000 0.896 351 L HN 0.631 nan 8.230 nan 0.000 0.433 352 E N -0.378 119.832 120.200 0.016 0.000 2.085 352 E HA -0.247 4.104 4.350 0.002 0.000 0.194 352 E C 2.193 178.793 176.600 0.001 0.000 0.994 352 E CA 1.862 58.270 56.400 0.014 0.000 0.801 352 E CB -0.233 29.485 29.700 0.030 0.000 0.743 352 E HN 0.672 nan 8.360 nan 0.000 0.453 353 I N -0.143 120.399 120.570 -0.047 0.000 2.315 353 I HA -0.249 3.922 4.170 0.002 0.000 0.248 353 I C 1.868 177.940 176.117 -0.076 0.000 1.117 353 I CA 1.006 62.261 61.300 -0.076 0.000 1.404 353 I CB -0.316 37.578 38.000 -0.176 0.000 1.071 353 I HN 0.208 nan 8.210 nan 0.000 0.419 354 Y N 0.641 120.957 120.300 0.028 0.000 2.153 354 Y HA -0.135 4.417 4.550 0.003 0.000 0.289 354 Y C 2.749 178.648 175.900 -0.001 0.000 1.127 354 Y CA 0.681 58.787 58.100 0.009 0.000 1.131 354 Y CB -0.371 38.094 38.460 0.009 0.000 0.995 354 Y HN 0.075 nan 8.280 nan 0.000 0.505 355 A N -0.331 122.585 122.820 0.160 0.000 2.070 355 A HA -0.154 4.167 4.320 0.002 0.000 0.220 355 A C 2.005 179.614 177.584 0.041 0.000 1.159 355 A CA 2.179 54.264 52.037 0.082 0.000 0.656 355 A CB -0.939 18.096 19.000 0.058 0.000 0.800 355 A HN 0.432 nan 8.150 nan 0.000 0.453 356 T N -1.140 113.427 114.554 0.022 0.000 2.967 356 T HA 0.026 4.377 4.350 0.002 0.000 0.238 356 T C 1.981 176.677 174.700 -0.007 0.000 1.024 356 T CA 0.522 62.611 62.100 -0.018 0.000 1.234 356 T CB -0.211 68.611 68.868 -0.076 0.000 0.931 356 T HN 0.260 nan 8.240 nan 0.000 0.417 357 R N 0.518 121.017 120.500 -0.001 0.000 2.193 357 R HA 0.124 4.465 4.340 0.002 0.000 0.229 357 R C 0.352 176.664 176.300 0.021 0.000 1.110 357 R CA 0.588 56.689 56.100 0.001 0.000 0.988 357 R CB -0.613 29.683 30.300 -0.006 0.000 0.871 357 R HN 0.273 nan 8.270 nan 0.000 0.458 358 L N -1.316 119.939 121.223 0.053 0.000 2.304 358 L HA 0.439 4.780 4.340 0.002 0.000 0.268 358 L C 1.170 178.061 176.870 0.035 0.000 1.010 358 L CA -0.555 54.316 54.840 0.051 0.000 0.813 358 L CB 0.652 42.763 42.059 0.086 0.000 1.315 358 L HN 0.061 nan 8.230 nan 0.000 0.445 359 G N 0.774 109.586 108.800 0.021 0.000 2.712 359 G HA2 0.282 4.243 3.960 0.002 0.000 0.258 359 G HA3 0.282 4.243 3.960 0.002 0.000 0.258 359 G C -1.678 173.232 174.900 0.017 0.000 1.241 359 G CA -0.435 44.674 45.100 0.014 0.000 0.923 359 G HN 0.565 nan 8.290 nan 0.000 0.548 360 P HA 0.021 nan 4.420 nan 0.000 0.222 360 P C 0.097 177.408 177.300 0.018 0.000 1.153 360 P CA 1.175 64.288 63.100 0.021 0.000 0.798 360 P CB 0.233 31.947 31.700 0.024 0.000 0.796 361 D N -1.091 119.314 120.400 0.009 0.000 2.559 361 D HA 0.049 4.690 4.640 0.002 0.000 0.234 361 D C 0.227 176.520 176.300 -0.012 0.000 1.226 361 D CA -0.428 53.574 54.000 0.003 0.000 0.830 361 D CB -0.476 40.328 40.800 0.005 0.000 1.028 361 D HN 0.083 nan 8.370 nan 0.000 0.492 362 D N 1.892 122.282 120.400 -0.017 0.000 2.424 362 D HA -0.014 4.628 4.640 0.002 0.000 0.244 362 D C -1.006 175.251 176.300 -0.072 0.000 1.134 362 D CA -1.396 52.580 54.000 -0.040 0.000 0.881 362 D CB 1.865 42.645 40.800 -0.034 0.000 1.191 362 D HN -0.054 nan 8.370 nan 0.000 0.445 363 P HA -0.154 nan 4.420 nan 0.000 0.216 363 P C 0.645 177.845 177.300 -0.166 0.000 1.150 363 P CA 1.129 64.170 63.100 -0.099 0.000 0.837 363 P CB 0.239 31.888 31.700 -0.085 0.000 0.786 364 N N -0.280 118.245 118.700 -0.292 0.000 2.205 364 N HA -0.108 4.633 4.740 0.002 0.000 0.186 364 N C 1.753 177.027 175.510 -0.394 0.000 1.015 364 N CA 0.925 53.648 53.050 -0.545 0.000 0.862 364 N CB -1.142 36.583 38.487 -1.270 0.000 0.986 364 N HN 0.024 nan 8.380 nan 0.000 0.429 365 V N 0.834 120.625 119.914 -0.204 0.000 2.261 365 V HA -0.211 3.910 4.120 0.002 0.000 0.246 365 V C 2.345 178.411 176.094 -0.046 0.000 1.047 365 V CA 1.927 64.198 62.300 -0.049 0.000 1.015 365 V CB -1.098 30.726 31.823 0.002 0.000 0.642 365 V HN 0.373 nan 8.190 nan 0.000 0.446 366 A N -0.187 122.602 122.820 -0.051 0.000 1.877 366 A HA -0.262 4.060 4.320 0.002 0.000 0.216 366 A C 2.246 179.800 177.584 -0.051 0.000 1.186 366 A CA 2.262 54.281 52.037 -0.030 0.000 0.620 366 A CB -0.525 18.467 19.000 -0.014 0.000 0.822 366 A HN 0.491 nan 8.150 nan 0.000 0.443 367 K N -0.636 119.713 120.400 -0.084 0.000 2.032 367 K HA -0.092 4.229 4.320 0.002 0.000 0.209 367 K C 2.101 178.619 176.600 -0.136 0.000 1.048 367 K CA 2.082 58.310 56.287 -0.098 0.000 0.927 367 K CB -0.540 31.894 32.500 -0.111 0.000 0.712 367 K HN 0.518 nan 8.250 nan 0.000 0.441 368 T N 0.602 115.077 114.554 -0.132 0.000 2.821 368 T HA -0.079 4.272 4.350 0.002 0.000 0.267 368 T C 1.602 176.169 174.700 -0.220 0.000 1.046 368 T CA 1.124 63.128 62.100 -0.160 0.000 1.139 368 T CB -0.075 68.829 68.868 0.061 0.000 0.871 368 T HN 0.188 nan 8.240 nan 0.000 0.454 369 K N 1.048 121.374 120.400 -0.122 0.000 2.032 369 K HA -0.089 4.232 4.320 0.002 0.000 0.209 369 K C 2.367 178.872 176.600 -0.158 0.000 1.048 369 K CA 1.171 57.385 56.287 -0.121 0.000 0.927 369 K CB -0.138 32.327 32.500 -0.059 0.000 0.712 369 K HN 0.148 nan 8.250 nan 0.000 0.441 370 N N 1.112 119.752 118.700 -0.101 0.000 2.069 370 N HA -0.143 4.598 4.740 0.002 0.000 0.191 370 N C 1.451 176.880 175.510 -0.134 0.000 1.031 370 N CA 1.155 54.183 53.050 -0.036 0.000 0.852 370 N CB -0.447 38.050 38.487 0.016 0.000 1.018 370 N HN 0.200 nan 8.380 nan 0.000 0.423 371 N N 0.945 119.477 118.700 -0.281 0.000 2.120 371 N HA -0.124 4.618 4.740 0.002 0.000 0.188 371 N C 1.779 176.998 175.510 -0.485 0.000 1.024 371 N CA 0.436 53.221 53.050 -0.442 0.000 0.852 371 N CB -0.508 37.477 38.487 -0.836 0.000 1.003 371 N HN 0.203 nan 8.380 nan 0.000 0.424 372 L N 0.962 121.862 121.223 -0.538 0.000 2.093 372 L HA 0.052 4.393 4.340 0.002 0.000 0.208 372 L C 2.039 178.579 176.870 -0.550 0.000 1.085 372 L CA 1.327 55.877 54.840 -0.484 0.000 0.755 372 L CB -0.771 41.038 42.059 -0.416 0.000 0.904 372 L HN 0.108 nan 8.230 nan 0.000 0.435 373 A N -1.467 121.145 122.820 -0.347 0.000 1.902 373 A HA -0.218 4.103 4.320 0.002 0.000 0.217 373 A C 2.524 180.049 177.584 -0.099 0.000 1.181 373 A CA 1.812 53.704 52.037 -0.242 0.000 0.623 373 A CB -1.123 17.597 19.000 -0.466 0.000 0.818 373 A HN 0.534 nan 8.150 nan 0.000 0.443 374 S N -1.133 114.525 115.700 -0.070 0.000 2.370 374 S HA -0.221 4.250 4.470 0.002 0.000 0.226 374 S C 2.085 176.674 174.600 -0.017 0.000 1.033 374 S CA 1.674 59.874 58.200 0.002 0.000 1.011 374 S CB -0.979 62.220 63.200 -0.001 0.000 0.852 374 S HN 0.757 nan 8.310 nan 0.000 0.457 375 C N 0.565 119.814 119.300 -0.085 0.000 2.429 375 C HA -0.018 4.443 4.460 0.002 0.000 0.277 375 C C 2.221 177.192 174.990 -0.032 0.000 1.262 375 C CA 0.959 59.938 59.018 -0.066 0.000 1.733 375 C CB -1.838 25.847 27.740 -0.091 0.000 2.010 375 C HN 0.776 nan 8.230 nan 0.000 0.483 376 Y N 0.786 121.049 120.300 -0.060 0.000 2.128 376 Y HA -0.191 4.360 4.550 0.002 0.000 0.284 376 Y C 2.585 178.385 175.900 -0.166 0.000 1.154 376 Y CA 1.487 59.520 58.100 -0.113 0.000 1.149 376 Y CB -0.378 38.001 38.460 -0.135 0.000 0.976 376 Y HN 0.274 nan 8.280 nan 0.000 0.505 377 L N 0.267 121.519 121.223 0.049 0.000 1.990 377 L HA -0.322 4.019 4.340 0.002 0.000 0.213 377 L C 2.304 179.129 176.870 -0.075 0.000 1.072 377 L CA 1.708 56.540 54.840 -0.013 0.000 0.755 377 L CB -0.583 41.555 42.059 0.131 0.000 0.889 377 L HN 0.244 nan 8.230 nan 0.000 0.432 378 K N -0.423 119.970 120.400 -0.011 0.000 2.211 378 K HA -0.213 4.109 4.320 0.002 0.000 0.204 378 K C 2.038 178.611 176.600 -0.045 0.000 1.047 378 K CA 1.279 57.562 56.287 -0.008 0.000 0.935 378 K CB -0.121 32.384 32.500 0.009 0.000 0.728 378 K HN 0.488 nan 8.250 nan 0.000 0.452 379 Q N -0.890 118.870 119.800 -0.067 0.000 2.331 379 Q HA 0.026 4.367 4.340 0.002 0.000 0.203 379 Q C 0.977 176.874 176.000 -0.172 0.000 0.944 379 Q CA 0.733 56.491 55.803 -0.076 0.000 0.892 379 Q CB 0.660 29.384 28.738 -0.023 0.000 0.983 379 Q HN 0.537 nan 8.270 nan 0.000 0.482 380 G N 1.614 110.190 108.800 -0.373 0.000 2.144 380 G HA2 -0.240 3.721 3.960 0.002 0.000 0.218 380 G HA3 -0.240 3.721 3.960 0.002 0.000 0.218 380 G C -0.035 174.435 174.900 -0.717 0.000 0.988 380 G CA -0.268 44.407 45.100 -0.708 0.000 0.659 380 G HN 0.178 nan 8.290 nan 0.000 0.522 381 K N 0.811 120.929 120.400 -0.469 0.000 2.480 381 K HA 0.356 4.677 4.320 0.002 0.000 0.241 381 K C 0.982 177.405 176.600 -0.295 0.000 1.261 381 K CA -0.437 55.652 56.287 -0.331 0.000 1.193 381 K CB -0.216 32.105 32.500 -0.298 0.000 1.598 381 K HN 0.543 nan 8.250 nan 0.000 0.278 382 Y N 0.215 120.480 120.300 -0.058 0.000 2.242 382 Y HA -0.238 4.314 4.550 0.002 0.000 0.291 382 Y C 2.644 178.490 175.900 -0.089 0.000 1.137 382 Y CA 0.710 58.783 58.100 -0.046 0.000 1.181 382 Y CB 0.147 38.593 38.460 -0.023 0.000 0.989 382 Y HN 0.421 nan 8.280 nan 0.000 0.527 383 Q N 0.688 120.498 119.800 0.016 0.000 2.046 383 Q HA -0.189 4.152 4.340 0.002 0.000 0.200 383 Q C 1.378 177.285 176.000 -0.155 0.000 0.975 383 Q CA 1.897 57.664 55.803 -0.059 0.000 0.836 383 Q CB -0.302 28.396 28.738 -0.067 0.000 0.896 383 Q HN 0.516 nan 8.270 nan 0.000 0.428 384 D N 0.177 120.408 120.400 -0.281 0.000 2.144 384 D HA -0.113 4.529 4.640 0.002 0.000 0.199 384 D C 1.674 177.805 176.300 -0.281 0.000 0.984 384 D CA 1.362 55.091 54.000 -0.451 0.000 0.834 384 D CB -0.154 40.003 40.800 -1.071 0.000 0.955 384 D HN 0.303 nan 8.370 nan 0.000 0.465 385 A N 0.753 123.472 122.820 -0.169 0.000 1.858 385 A HA -0.247 4.074 4.320 0.002 0.000 0.216 385 A C 2.119 179.448 177.584 -0.424 0.000 1.190 385 A CA 1.861 53.788 52.037 -0.184 0.000 0.617 385 A CB -0.771 18.194 19.000 -0.058 0.000 0.827 385 A HN 0.284 nan 8.150 nan 0.000 0.443 386 E N -0.676 119.408 120.200 -0.193 0.000 2.070 386 E HA -0.208 4.144 4.350 0.002 0.000 0.197 386 E C 1.973 178.441 176.600 -0.221 0.000 1.004 386 E CA 1.924 58.245 56.400 -0.131 0.000 0.805 386 E CB -0.267 29.375 29.700 -0.096 0.000 0.744 386 E HN 0.564 nan 8.360 nan 0.000 0.451 387 T N 1.571 115.993 114.554 -0.220 0.000 2.684 387 T HA -0.169 4.182 4.350 0.002 0.000 0.267 387 T C 1.920 176.497 174.700 -0.205 0.000 1.036 387 T CA 1.413 63.385 62.100 -0.213 0.000 1.148 387 T CB -0.269 68.505 68.868 -0.158 0.000 0.863 387 T HN 0.162 nan 8.240 nan 0.000 0.436 388 L N -0.462 120.629 121.223 -0.221 0.000 2.012 388 L HA -0.150 4.191 4.340 0.002 0.000 0.210 388 L C 2.450 179.222 176.870 -0.164 0.000 1.073 388 L CA 1.754 56.474 54.840 -0.199 0.000 0.748 388 L CB -0.757 41.160 42.059 -0.236 0.000 0.891 388 L HN 0.368 nan 8.230 nan 0.000 0.431 389 Y N 0.139 120.368 120.300 -0.117 0.000 2.128 389 Y HA -0.310 4.242 4.550 0.002 0.000 0.284 389 Y C 2.695 178.475 175.900 -0.199 0.000 1.154 389 Y CA 1.122 59.140 58.100 -0.138 0.000 1.149 389 Y CB -0.289 38.074 38.460 -0.161 0.000 0.976 389 Y HN 0.081 nan 8.280 nan 0.000 0.505 390 K N 0.270 120.537 120.400 -0.221 0.000 2.147 390 K HA -0.184 4.137 4.320 0.002 0.000 0.205 390 K C 1.799 178.286 176.600 -0.189 0.000 1.049 390 K CA 1.564 57.519 56.287 -0.553 0.000 0.936 390 K CB -0.130 31.711 32.500 -1.098 0.000 0.722 390 K HN 0.447 nan 8.250 nan 0.000 0.446 391 E N 0.664 120.807 120.200 -0.094 0.000 2.051 391 E HA -0.180 4.171 4.350 0.002 0.000 0.192 391 E C 2.008 178.648 176.600 0.067 0.000 0.991 391 E CA 1.169 57.574 56.400 0.010 0.000 0.799 391 E CB -0.142 29.553 29.700 -0.008 0.000 0.748 391 E HN 0.253 nan 8.360 nan 0.000 0.449 392 I N 1.119 121.724 120.570 0.059 0.000 2.163 392 I HA -0.316 3.856 4.170 0.002 0.000 0.243 392 I C 2.385 178.582 176.117 0.133 0.000 1.085 392 I CA 1.192 62.544 61.300 0.088 0.000 1.347 392 I CB -0.296 37.760 38.000 0.093 0.000 1.044 392 I HN 0.096 nan 8.210 nan 0.000 0.408 393 L N -0.251 121.071 121.223 0.166 0.000 2.056 393 L HA -0.170 4.171 4.340 0.002 0.000 0.207 393 L C 2.636 179.706 176.870 0.332 0.000 1.078 393 L CA 1.470 56.463 54.840 0.256 0.000 0.749 393 L CB -0.974 41.282 42.059 0.328 0.000 0.901 393 L HN 0.249 nan 8.230 nan 0.000 0.433 394 T N -0.865 113.909 114.554 0.367 0.000 2.746 394 T HA -0.213 4.138 4.350 0.002 0.000 0.267 394 T C 2.012 176.883 174.700 0.284 0.000 1.039 394 T CA 1.410 63.736 62.100 0.376 0.000 1.142 394 T CB -0.172 68.932 68.868 0.394 0.000 0.866 394 T HN 0.140 nan 8.240 nan 0.000 0.444 395 R N 1.777 122.399 120.500 0.203 0.000 2.066 395 R HA 0.125 4.466 4.340 0.002 0.000 0.232 395 R C 2.409 178.794 176.300 0.141 0.000 1.131 395 R CA 1.695 57.883 56.100 0.146 0.000 0.955 395 R CB -1.009 29.351 30.300 0.100 0.000 0.851 395 R HN 0.316 nan 8.270 nan 0.000 0.432 396 A N -0.574 122.339 122.820 0.155 0.000 1.940 396 A HA -0.228 4.093 4.320 0.002 0.000 0.219 396 A C 2.130 179.817 177.584 0.172 0.000 1.176 396 A CA 1.970 54.089 52.037 0.136 0.000 0.631 396 A CB -0.951 18.135 19.000 0.144 0.000 0.814 396 A HN 0.675 nan 8.150 nan 0.000 0.446 397 H N -0.367 118.809 119.070 0.176 0.000 2.357 397 H HA -0.034 4.524 4.556 0.002 0.000 0.301 397 H C 1.972 177.453 175.328 0.255 0.000 1.082 397 H CA 1.917 58.123 56.048 0.263 0.000 1.342 397 H CB 0.008 29.919 29.762 0.249 0.000 1.389 397 H HN 0.544 nan 8.280 nan 0.000 0.511 398 E N 0.154 120.466 120.200 0.186 0.000 2.152 398 E HA -0.138 4.213 4.350 0.002 0.000 0.192 398 E C 2.014 178.624 176.600 0.016 0.000 0.983 398 E CA 0.461 56.921 56.400 0.099 0.000 0.818 398 E CB 0.060 29.840 29.700 0.133 0.000 0.758 398 E HN 0.455 nan 8.360 nan 0.000 0.467 399 K N 1.062 121.464 120.400 0.003 0.000 2.148 399 K HA -0.195 4.126 4.320 0.002 0.000 0.204 399 K C 1.895 178.415 176.600 -0.133 0.000 1.050 399 K CA 1.190 57.453 56.287 -0.041 0.000 0.942 399 K CB 0.177 32.664 32.500 -0.021 0.000 0.724 399 K HN -0.110 nan 8.250 nan 0.000 0.446 400 E N -0.783 119.269 120.200 -0.247 0.000 2.190 400 E HA -0.005 4.347 4.350 0.002 0.000 0.191 400 E C 0.625 176.780 176.600 -0.743 0.000 0.978 400 E CA 0.993 57.056 56.400 -0.562 0.000 0.839 400 E CB 0.197 29.407 29.700 -0.818 0.000 0.787 400 E HN 0.330 nan 8.360 nan 0.000 0.473 401 F N -1.268 118.576 119.950 -0.176 0.000 2.746 401 F HA 0.415 4.944 4.527 0.002 0.000 0.320 401 F C 1.239 176.976 175.800 -0.105 0.000 1.097 401 F CA -0.027 57.865 58.000 -0.179 0.000 1.195 401 F CB 1.078 39.870 39.000 -0.347 0.000 1.056 401 F HN 0.181 nan 8.300 nan 0.000 0.562 402 G N 0.617 109.446 108.800 0.048 0.000 2.528 402 G HA2 -0.278 3.683 3.960 0.002 0.000 0.262 402 G HA3 -0.278 3.683 3.960 0.002 0.000 0.262 402 G C -0.097 174.846 174.900 0.072 0.000 1.200 402 G CA -0.316 44.814 45.100 0.049 0.000 0.951 402 G HN 0.181 nan 8.290 nan 0.000 0.566 403 S N -0.323 115.414 115.700 0.063 0.000 2.552 403 S HA 0.333 4.804 4.470 0.002 0.000 0.289 403 S C 0.674 175.322 174.600 0.079 0.000 1.304 403 S CA 0.243 58.481 58.200 0.064 0.000 1.063 403 S CB 1.539 64.767 63.200 0.045 0.000 0.848 403 S HN 1.740 nan 8.310 nan 0.000 0.499 404 V N 3.853 123.820 119.914 0.088 0.000 2.479 404 V HA 0.127 4.248 4.120 0.002 0.000 0.281 404 V C 0.183 176.302 176.094 0.041 0.000 1.031 404 V CA 0.120 62.472 62.300 0.087 0.000 1.038 404 V CB 0.168 32.037 31.823 0.077 0.000 0.981 404 V HN 0.835 nan 8.190 nan 0.000 0.478 405 N N 4.893 123.611 118.700 0.030 0.000 2.200 405 N HA 0.270 5.012 4.740 0.002 0.000 0.224 405 N C 1.324 176.829 175.510 -0.009 0.000 1.179 405 N CA 0.750 53.807 53.050 0.011 0.000 0.877 405 N CB 1.137 39.633 38.487 0.015 0.000 1.072 405 N HN 1.065 nan 8.380 nan 0.000 0.519 406 G N 1.448 110.231 108.800 -0.028 0.000 2.609 406 G HA2 -0.320 3.642 3.960 0.002 0.000 0.235 406 G HA3 -0.320 3.642 3.960 0.002 0.000 0.235 406 G C 0.539 175.416 174.900 -0.038 0.000 1.177 406 G CA 0.566 45.636 45.100 -0.050 0.000 0.707 406 G HN 0.405 nan 8.290 nan 0.000 0.513 407 D N 0.778 121.168 120.400 -0.017 0.000 2.336 407 D HA 0.107 4.748 4.640 0.002 0.000 0.229 407 D C 0.944 177.237 176.300 -0.012 0.000 1.061 407 D CA 0.656 54.651 54.000 -0.008 0.000 0.875 407 D CB 0.123 40.916 40.800 -0.011 0.000 0.904 407 D HN 0.410 nan 8.370 nan 0.000 0.525 408 N N 0.755 119.453 118.700 -0.004 0.000 2.628 408 N HA 0.051 4.793 4.740 0.002 0.000 0.299 408 N C -0.959 174.603 175.510 0.086 0.000 1.834 408 N CA -0.243 52.834 53.050 0.046 0.000 0.871 408 N CB 0.431 38.948 38.487 0.051 0.000 1.377 408 N HN -0.129 nan 8.380 nan 0.000 0.493 409 K N 0.661 120.990 120.400 -0.119 0.000 2.185 409 K HA 0.386 4.707 4.320 0.002 0.000 0.271 409 K C -2.337 173.816 176.600 -0.745 0.000 1.013 409 K CA -1.564 54.460 56.287 -0.437 0.000 0.943 409 K CB 0.541 32.620 32.500 -0.702 0.000 0.998 409 K HN 0.151 nan 8.250 nan 0.000 0.468 410 P HA -0.004 nan 4.420 nan 0.000 0.272 410 P C 0.812 177.714 177.300 -0.663 0.000 1.240 410 P CA -0.383 62.096 63.100 -1.034 0.000 0.791 410 P CB 0.361 31.616 31.700 -0.741 0.000 0.978 411 I N 0.271 120.679 120.570 -0.270 0.000 2.163 411 I HA -0.216 3.955 4.170 0.002 0.000 0.243 411 I C 2.286 178.375 176.117 -0.047 0.000 1.085 411 I CA 1.867 63.152 61.300 -0.025 0.000 1.347 411 I CB -2.075 36.002 38.000 0.129 0.000 1.044 411 I HN 0.584 nan 8.210 nan 0.000 0.408 412 W N 1.343 122.652 121.300 0.015 0.000 2.392 412 W HA -0.081 4.581 4.660 0.002 0.000 0.279 412 W C 2.200 178.708 176.519 -0.018 0.000 1.225 412 W CA 0.503 57.889 57.345 0.069 0.000 1.233 412 W CB -1.252 28.295 29.460 0.144 0.000 1.122 412 W HN 0.103 nan 8.180 nan 0.000 0.561 413 M N 0.902 120.009 119.600 -0.821 0.000 2.064 413 M HA -0.181 4.301 4.480 0.002 0.000 0.260 413 M C 2.209 178.239 176.300 -0.450 0.000 1.073 413 M CA 2.237 57.082 55.300 -0.759 0.000 1.124 413 M CB -0.933 31.020 32.600 -1.078 0.000 1.326 413 M HN 0.009 nan 8.290 nan 0.000 0.410 414 H N -0.246 118.586 119.070 -0.396 0.000 2.353 414 H HA -0.161 4.396 4.556 0.002 0.000 0.298 414 H C 2.111 177.215 175.328 -0.374 0.000 1.103 414 H CA 1.705 57.514 56.048 -0.399 0.000 1.293 414 H CB -0.211 29.256 29.762 -0.492 0.000 1.372 414 H HN 0.482 nan 8.280 nan 0.000 0.501 415 A N 1.052 123.774 122.820 -0.162 0.000 1.873 415 A HA -0.259 4.063 4.320 0.002 0.000 0.218 415 A C 2.102 179.552 177.584 -0.223 0.000 1.193 415 A CA 2.108 54.045 52.037 -0.167 0.000 0.629 415 A CB -0.423 18.538 19.000 -0.064 0.000 0.826 415 A HN 0.524 nan 8.150 nan 0.000 0.447 416 E N -0.666 119.420 120.200 -0.191 0.000 2.208 416 E HA -0.135 4.217 4.350 0.002 0.000 0.193 416 E C 1.943 178.460 176.600 -0.138 0.000 0.988 416 E CA 0.889 57.181 56.400 -0.181 0.000 0.828 416 E CB -0.100 29.570 29.700 -0.050 0.000 0.763 416 E HN 0.731 nan 8.360 nan 0.000 0.478 417 E N 0.550 120.663 120.200 -0.146 0.000 2.150 417 E HA -0.119 4.232 4.350 0.002 0.000 0.193 417 E C 2.048 178.579 176.600 -0.115 0.000 0.985 417 E CA 0.527 56.852 56.400 -0.124 0.000 0.814 417 E CB 0.107 29.726 29.700 -0.135 0.000 0.752 417 E HN 0.144 nan 8.360 nan 0.000 0.466 418 R N 0.713 121.126 120.500 -0.145 0.000 2.115 418 R HA -0.065 4.276 4.340 0.002 0.000 0.226 418 R C 2.046 178.292 176.300 -0.090 0.000 1.100 418 R CA 0.622 56.649 56.100 -0.121 0.000 0.980 418 R CB -0.101 30.109 30.300 -0.150 0.000 0.875 418 R HN 0.150 nan 8.270 nan 0.000 0.445 419 E N 1.108 121.239 120.200 -0.115 0.000 2.077 419 E HA -0.203 4.148 4.350 0.002 0.000 0.193 419 E C 1.829 178.387 176.600 -0.069 0.000 0.989 419 E CA 1.178 57.518 56.400 -0.100 0.000 0.800 419 E CB 0.090 29.705 29.700 -0.141 0.000 0.746 419 E HN 0.272 nan 8.360 nan 0.000 0.452 420 E N 0.677 120.836 120.200 -0.069 0.000 2.031 420 E HA -0.128 4.223 4.350 0.002 0.000 0.193 420 E C 1.785 178.362 176.600 -0.038 0.000 0.994 420 E CA 1.843 58.214 56.400 -0.049 0.000 0.800 420 E CB -0.163 29.508 29.700 -0.049 0.000 0.752 420 E HN 0.129 nan 8.360 nan 0.000 0.447 421 S N -0.113 115.562 115.700 -0.041 0.000 2.660 421 S HA 0.014 4.485 4.470 0.002 0.000 0.223 421 S C 0.047 174.636 174.600 -0.019 0.000 0.963 421 S CA 0.324 58.508 58.200 -0.028 0.000 0.932 421 S CB -0.512 62.671 63.200 -0.028 0.000 0.775 421 S HN 0.326 nan 8.310 nan 0.000 0.531 422 K N 0.616 121.002 120.400 -0.022 0.000 3.244 422 K HA -0.167 4.154 4.320 0.002 0.000 0.270 422 K C -1.043 175.556 176.600 -0.002 0.000 1.016 422 K CA 0.775 57.054 56.287 -0.013 0.000 0.754 422 K CB -1.998 30.497 32.500 -0.008 0.000 1.326 422 K HN 0.433 nan 8.250 nan 0.000 0.465 423 D N 1.141 121.538 120.400 -0.004 0.000 2.428 423 D HA 0.146 4.788 4.640 0.002 0.000 0.221 423 D C 0.694 177.015 176.300 0.034 0.000 1.123 423 D CA -0.373 53.636 54.000 0.015 0.000 0.869 423 D CB 0.831 41.636 40.800 0.009 0.000 1.032 423 D HN 0.128 nan 8.370 nan 0.000 0.506 424 K N 1.941 122.363 120.400 0.038 0.000 2.305 424 K HA 0.015 4.336 4.320 0.002 0.000 0.199 424 K C 1.053 177.685 176.600 0.053 0.000 1.047 424 K CA -0.077 56.240 56.287 0.050 0.000 0.976 424 K CB 0.341 32.863 32.500 0.037 0.000 0.765 424 K HN 0.234 nan 8.250 nan 0.000 0.474 425 R N 2.378 122.910 120.500 0.054 0.000 2.446 425 R HA 0.007 4.348 4.340 0.002 0.000 0.314 425 R C 0.174 176.536 176.300 0.102 0.000 1.003 425 R CA 0.460 56.598 56.100 0.063 0.000 1.018 425 R CB 0.295 30.636 30.300 0.068 0.000 0.945 425 R HN 0.115 nan 8.270 nan 0.000 0.419 426 R N 1.940 122.484 120.500 0.073 0.000 1.222 426 R HA 0.035 4.376 4.340 0.002 0.000 0.089 426 R C 0.748 177.136 176.300 0.146 0.000 1.314 426 R CA 0.622 56.773 56.100 0.085 0.000 2.025 426 R CB 0.040 30.312 30.300 -0.047 0.000 0.991 426 R HN 0.740 nan 8.270 nan 0.000 0.686 427 D N 0.109 120.403 120.400 -0.177 0.000 2.336 427 D HA -0.037 4.604 4.640 0.002 0.000 0.228 427 D C 0.754 176.808 176.300 -0.409 0.000 1.120 427 D CA 0.200 53.803 54.000 -0.661 0.000 0.839 427 D CB 0.378 40.231 40.800 -1.578 0.000 0.932 427 D HN 0.316 nan 8.370 nan 0.000 0.509 428 S N -0.507 115.102 115.700 -0.152 0.000 2.436 428 S HA 0.270 4.742 4.470 0.002 0.000 0.228 428 S C 1.042 175.628 174.600 -0.024 0.000 1.014 428 S CA 0.178 58.322 58.200 -0.094 0.000 0.950 428 S CB 0.083 63.251 63.200 -0.054 0.000 0.784 428 S HN 0.440 nan 8.310 nan 0.000 0.504 429 A N 1.974 124.833 122.820 0.064 0.000 2.475 429 A HA 0.771 5.093 4.320 0.002 0.000 0.301 429 A C -3.073 174.665 177.584 0.256 0.000 1.059 429 A CA -2.050 50.055 52.037 0.114 0.000 0.710 429 A CB 1.153 20.210 19.000 0.095 0.000 1.288 429 A HN 0.208 nan 8.150 nan 0.000 0.408 430 P HA 0.356 nan 4.420 nan 0.000 0.277 430 P C -1.351 175.920 177.300 -0.049 0.000 1.240 430 P CA 0.071 63.196 63.100 0.041 0.000 0.798 430 P CB 0.279 31.920 31.700 -0.097 0.000 0.979 431 Y N -0.687 119.538 120.300 -0.125 0.000 2.404 431 Y HA 0.547 5.098 4.550 0.002 0.000 0.344 431 Y C 1.553 177.363 175.900 -0.150 0.000 0.970 431 Y CA -0.276 57.744 58.100 -0.135 0.000 1.180 431 Y CB 0.120 38.461 38.460 -0.199 0.000 1.138 431 Y HN 0.782 nan 8.280 nan 0.000 0.510 432 G N 2.210 111.016 108.800 0.010 0.000 2.674 432 G HA2 -0.370 3.591 3.960 0.002 0.000 0.236 432 G HA3 -0.370 3.591 3.960 0.002 0.000 0.236 432 G C 0.125 174.998 174.900 -0.044 0.000 1.178 432 G CA 0.736 45.832 45.100 -0.006 0.000 0.721 432 G HN 0.705 nan 8.290 nan 0.000 0.515 433 E N -0.738 119.381 120.200 -0.135 0.000 2.199 433 E HA 0.586 4.937 4.350 0.002 0.000 0.269 433 E C 0.769 177.323 176.600 -0.076 0.000 0.899 433 E CA -0.925 55.415 56.400 -0.101 0.000 0.772 433 E CB 1.135 30.740 29.700 -0.158 0.000 1.155 433 E HN 0.225 nan 8.360 nan 0.000 0.408 434 Y N 3.326 123.572 120.300 -0.089 0.000 2.081 434 Y HA -0.111 4.440 4.550 0.002 0.000 0.280 434 Y C 1.554 177.441 175.900 -0.021 0.000 1.163 434 Y CA 2.458 60.533 58.100 -0.042 0.000 1.135 434 Y CB 0.044 38.495 38.460 -0.015 0.000 0.970 434 Y HN 0.588 nan 8.280 nan 0.000 0.498 435 G N -1.213 107.567 108.800 -0.032 0.000 3.609 435 G HA2 0.134 4.096 3.960 0.002 0.000 0.280 435 G HA3 0.134 4.096 3.960 0.002 0.000 0.280 435 G C 1.284 176.141 174.900 -0.072 0.000 1.155 435 G CA 0.402 45.475 45.100 -0.046 0.000 0.876 435 G HN 0.486 nan 8.290 nan 0.000 0.535 436 S N -0.619 114.913 115.700 -0.280 0.000 2.370 436 S HA -0.214 4.258 4.470 0.002 0.000 0.226 436 S C 1.835 176.145 174.600 -0.483 0.000 1.033 436 S CA 0.860 58.743 58.200 -0.528 0.000 1.011 436 S CB -0.493 62.052 63.200 -1.091 0.000 0.852 436 S HN 0.558 nan 8.310 nan 0.000 0.457 437 W N 0.559 121.639 121.300 -0.367 0.000 2.467 437 W HA 0.150 4.811 4.660 0.003 0.000 0.275 437 W C 1.772 178.095 176.519 -0.326 0.000 1.239 437 W CA 0.232 57.369 57.345 -0.346 0.000 1.266 437 W CB -0.289 28.897 29.460 -0.457 0.000 1.112 437 W HN 0.361 nan 8.180 nan 0.000 0.576 438 Y N -0.456 119.919 120.300 0.126 0.000 2.500 438 Y HA 0.073 4.624 4.550 0.002 0.000 0.270 438 Y C 2.037 177.995 175.900 0.096 0.000 1.134 438 Y CA 0.647 58.805 58.100 0.098 0.000 1.293 438 Y CB -0.148 38.342 38.460 0.049 0.000 1.063 438 Y HN -0.171 nan 8.280 nan 0.000 0.534 439 K N 0.061 120.570 120.400 0.181 0.000 2.067 439 K HA 0.067 4.388 4.320 0.002 0.000 0.203 439 K C 2.141 178.905 176.600 0.273 0.000 1.048 439 K CA 0.852 57.257 56.287 0.196 0.000 0.954 439 K CB -0.138 32.399 32.500 0.061 0.000 0.737 439 K HN 0.132 nan 8.250 nan 0.000 0.444 440 A N 0.251 123.152 122.820 0.136 0.000 2.239 440 A HA -0.083 4.238 4.320 0.002 0.000 0.209 440 A C 1.650 179.380 177.584 0.243 0.000 1.171 440 A CA 0.735 52.889 52.037 0.195 0.000 0.768 440 A CB -0.513 18.520 19.000 0.055 0.000 0.790 440 A HN 0.361 nan 8.150 nan 0.000 0.478 441 C N -0.663 118.770 119.300 0.222 0.000 2.855 441 C HA 0.224 4.685 4.460 0.002 0.000 0.279 441 C C 1.979 177.076 174.990 0.177 0.000 1.270 441 C CA -0.226 58.911 59.018 0.197 0.000 1.702 441 C CB -1.077 26.769 27.740 0.176 0.000 1.949 441 C HN 0.561 nan 8.230 nan 0.000 0.618 442 K N 0.619 121.136 120.400 0.195 0.000 2.504 442 K HA 0.034 4.355 4.320 0.002 0.000 0.195 442 K C 0.376 177.005 176.600 0.049 0.000 1.036 442 K CA 0.671 57.020 56.287 0.104 0.000 0.984 442 K CB 0.160 32.697 32.500 0.062 0.000 0.788 442 K HN 0.264 nan 8.250 nan 0.000 0.488 443 V N 3.087 123.068 119.914 0.110 0.000 2.356 443 V HA 0.049 4.170 4.120 0.002 0.000 0.258 443 V C -0.653 175.493 176.094 0.087 0.000 1.065 443 V CA -0.102 62.255 62.300 0.094 0.000 0.935 443 V CB 0.567 32.490 31.823 0.166 0.000 1.061 443 V HN 0.059 nan 8.190 nan 0.000 0.484 444 D N 3.161 123.593 120.400 0.053 0.000 2.469 444 D HA 0.606 5.247 4.640 0.002 0.000 0.251 444 D C -0.458 175.863 176.300 0.035 0.000 1.173 444 D CA 0.224 54.253 54.000 0.048 0.000 0.882 444 D CB 1.859 42.683 40.800 0.040 0.000 1.129 444 D HN 0.509 nan 8.370 nan 0.000 0.549 445 S N 2.102 117.825 115.700 0.038 0.000 2.535 445 S HA 0.455 4.926 4.470 0.002 0.000 0.272 445 S C -2.224 172.391 174.600 0.025 0.000 1.149 445 S CA -1.268 56.948 58.200 0.027 0.000 0.888 445 S CB 1.642 64.857 63.200 0.025 0.000 1.110 445 S HN -0.041 nan 8.310 nan 0.000 0.463 446 P HA -0.024 nan 4.420 nan 0.000 0.219 446 P C 1.139 178.445 177.300 0.011 0.000 1.146 446 P CA 1.279 64.387 63.100 0.013 0.000 0.808 446 P CB 0.024 31.728 31.700 0.008 0.000 0.779 447 T N -1.256 113.305 114.554 0.010 0.000 2.851 447 T HA -0.047 4.305 4.350 0.002 0.000 0.262 447 T C 1.876 176.588 174.700 0.020 0.000 1.043 447 T CA 0.823 62.929 62.100 0.009 0.000 1.140 447 T CB -0.960 67.909 68.868 0.003 0.000 0.872 447 T HN -0.118 nan 8.240 nan 0.000 0.446 448 V N 2.773 122.707 119.914 0.033 0.000 2.287 448 V HA -0.205 3.917 4.120 0.002 0.000 0.248 448 V C 2.462 178.580 176.094 0.040 0.000 1.053 448 V CA 1.587 63.917 62.300 0.050 0.000 1.027 448 V CB -0.662 31.203 31.823 0.070 0.000 0.646 448 V HN 0.429 nan 8.190 nan 0.000 0.447 449 N N 0.057 118.778 118.700 0.034 0.000 2.104 449 N HA -0.149 4.592 4.740 0.002 0.000 0.190 449 N C 1.910 177.419 175.510 -0.002 0.000 1.024 449 N CA 2.008 55.073 53.050 0.026 0.000 0.853 449 N CB -0.763 37.740 38.487 0.027 0.000 1.008 449 N HN 0.460 nan 8.380 nan 0.000 0.424 450 T N 0.326 114.874 114.554 -0.010 0.000 2.720 450 T HA -0.094 4.257 4.350 0.002 0.000 0.268 450 T C 1.860 176.506 174.700 -0.089 0.000 1.037 450 T CA 1.686 63.766 62.100 -0.034 0.000 1.144 450 T CB -0.519 68.340 68.868 -0.016 0.000 0.864 450 T HN 0.330 nan 8.240 nan 0.000 0.444 451 T N 2.234 116.745 114.554 -0.071 0.000 2.777 451 T HA 0.069 4.421 4.350 0.002 0.000 0.266 451 T C 2.001 176.567 174.700 -0.223 0.000 1.040 451 T CA 0.748 62.761 62.100 -0.145 0.000 1.141 451 T CB -0.438 68.438 68.868 0.013 0.000 0.868 451 T HN 0.218 nan 8.240 nan 0.000 0.444 452 L N 0.413 121.589 121.223 -0.079 0.000 2.042 452 L HA -0.119 4.222 4.340 0.002 0.000 0.210 452 L C 2.937 179.761 176.870 -0.077 0.000 1.076 452 L CA 1.474 56.296 54.840 -0.030 0.000 0.749 452 L CB -0.374 41.714 42.059 0.048 0.000 0.893 452 L HN 0.158 nan 8.230 nan 0.000 0.432 453 R N -1.060 119.383 120.500 -0.095 0.000 2.075 453 R HA -0.038 4.303 4.340 0.002 0.000 0.226 453 R C 2.433 178.628 176.300 -0.174 0.000 1.114 453 R CA 1.368 57.416 56.100 -0.086 0.000 0.972 453 R CB -0.409 29.862 30.300 -0.048 0.000 0.869 453 R HN 0.279 nan 8.270 nan 0.000 0.437 454 S N 1.705 117.221 115.700 -0.308 0.000 2.370 454 S HA -0.140 4.331 4.470 0.002 0.000 0.226 454 S C 1.853 176.100 174.600 -0.587 0.000 1.033 454 S CA 1.042 58.971 58.200 -0.451 0.000 1.011 454 S CB -0.227 62.572 63.200 -0.668 0.000 0.852 454 S HN 0.147 nan 8.310 nan 0.000 0.457 455 L N 2.185 122.971 121.223 -0.728 0.000 2.109 455 L HA 0.139 4.481 4.340 0.002 0.000 0.207 455 L C 2.253 178.889 176.870 -0.390 0.000 1.086 455 L CA 1.786 56.306 54.840 -0.534 0.000 0.760 455 L CB -1.383 40.427 42.059 -0.416 0.000 0.910 455 L HN 0.290 nan 8.230 nan 0.000 0.437 456 G N -0.868 107.832 108.800 -0.167 0.000 2.442 456 G HA2 -0.278 3.684 3.960 0.002 0.000 0.219 456 G HA3 -0.278 3.684 3.960 0.002 0.000 0.219 456 G C 1.592 176.485 174.900 -0.012 0.000 1.141 456 G CA 0.811 45.926 45.100 0.024 0.000 0.763 456 G HN 0.620 nan 8.290 nan 0.000 0.554 457 A N 0.354 123.129 122.820 -0.076 0.000 1.930 457 A HA 0.159 4.480 4.320 0.002 0.000 0.217 457 A C 2.402 179.948 177.584 -0.062 0.000 1.175 457 A CA 1.065 53.071 52.037 -0.052 0.000 0.627 457 A CB -0.333 18.639 19.000 -0.047 0.000 0.815 457 A HN 0.360 nan 8.150 nan 0.000 0.443 458 L N -1.965 119.192 121.223 -0.111 0.000 2.093 458 L HA -0.186 4.156 4.340 0.002 0.000 0.208 458 L C 2.505 179.316 176.870 -0.098 0.000 1.085 458 L CA 1.271 56.038 54.840 -0.122 0.000 0.755 458 L CB -0.495 41.492 42.059 -0.119 0.000 0.904 458 L HN 0.547 nan 8.230 nan 0.000 0.435 459 Y N -0.346 119.936 120.300 -0.031 0.000 2.224 459 Y HA -0.244 4.307 4.550 0.002 0.000 0.289 459 Y C 2.798 178.659 175.900 -0.066 0.000 1.146 459 Y CA 0.688 58.764 58.100 -0.040 0.000 1.182 459 Y CB -0.101 38.341 38.460 -0.031 0.000 0.983 459 Y HN 0.066 nan 8.280 nan 0.000 0.524 460 R N 0.037 120.582 120.500 0.075 0.000 2.081 460 R HA -0.135 4.206 4.340 0.002 0.000 0.235 460 R C 2.280 178.563 176.300 -0.029 0.000 1.131 460 R CA 1.173 57.273 56.100 0.000 0.000 0.960 460 R CB -0.239 30.051 30.300 -0.017 0.000 0.856 460 R HN 0.314 nan 8.270 nan 0.000 0.436 461 R N 0.485 120.948 120.500 -0.061 0.000 2.120 461 R HA -0.148 4.193 4.340 0.002 0.000 0.234 461 R C 1.854 178.094 176.300 -0.101 0.000 1.123 461 R CA 1.327 57.353 56.100 -0.124 0.000 0.975 461 R CB -0.055 30.095 30.300 -0.250 0.000 0.866 461 R HN 0.371 nan 8.270 nan 0.000 0.446 462 Q N -1.008 118.764 119.800 -0.047 0.000 2.403 462 Q HA 0.101 4.442 4.340 0.002 0.000 0.203 462 Q C 0.814 176.811 176.000 -0.004 0.000 0.932 462 Q CA 0.471 56.265 55.803 -0.014 0.000 0.945 462 Q CB 0.909 29.673 28.738 0.042 0.000 1.045 462 Q HN 0.530 nan 8.270 nan 0.000 0.511 463 G N 1.587 110.381 108.800 -0.011 0.000 2.148 463 G HA2 -0.302 3.659 3.960 0.002 0.000 0.254 463 G HA3 -0.302 3.659 3.960 0.002 0.000 0.254 463 G C -0.011 174.873 174.900 -0.026 0.000 0.981 463 G CA -0.043 45.045 45.100 -0.020 0.000 0.670 463 G HN 0.242 nan 8.290 nan 0.000 0.528 464 K N 0.461 120.854 120.400 -0.012 0.000 2.307 464 K HA 0.371 4.692 4.320 0.002 0.000 0.240 464 K C 1.492 178.030 176.600 -0.102 0.000 1.214 464 K CA -0.626 55.625 56.287 -0.059 0.000 1.149 464 K CB 0.544 32.995 32.500 -0.081 0.000 1.668 464 K HN 0.173 nan 8.250 nan 0.000 0.314 465 L N 1.862 123.009 121.223 -0.125 0.000 2.046 465 L HA -0.191 4.151 4.340 0.002 0.000 0.208 465 L C 1.908 178.570 176.870 -0.346 0.000 1.077 465 L CA 1.923 56.617 54.840 -0.244 0.000 0.747 465 L CB -0.092 41.850 42.059 -0.194 0.000 0.896 465 L HN 0.419 nan 8.230 nan 0.000 0.432 466 E N -0.214 119.886 120.200 -0.166 0.000 2.077 466 E HA -0.175 4.176 4.350 0.002 0.000 0.193 466 E C 2.219 178.768 176.600 -0.084 0.000 0.989 466 E CA 1.328 57.689 56.400 -0.064 0.000 0.800 466 E CB -0.673 29.009 29.700 -0.030 0.000 0.746 466 E HN 0.565 nan 8.360 nan 0.000 0.452 467 A N 1.789 124.487 122.820 -0.203 0.000 1.898 467 A HA -0.030 4.292 4.320 0.002 0.000 0.216 467 A C 2.473 179.971 177.584 -0.144 0.000 1.181 467 A CA 2.016 53.854 52.037 -0.332 0.000 0.620 467 A CB -0.640 17.864 19.000 -0.826 0.000 0.819 467 A HN 0.269 nan 8.150 nan 0.000 0.442 468 A N -0.665 122.120 122.820 -0.057 0.000 1.865 468 A HA -0.247 4.074 4.320 0.002 0.000 0.217 468 A C 2.056 179.704 177.584 0.108 0.000 1.191 468 A CA 1.899 53.998 52.037 0.104 0.000 0.623 468 A CB -1.041 17.954 19.000 -0.008 0.000 0.826 468 A HN 0.620 nan 8.150 nan 0.000 0.444 469 H N 0.056 119.168 119.070 0.070 0.000 2.352 469 H HA -0.100 4.457 4.556 0.002 0.000 0.299 469 H C 2.382 177.779 175.328 0.115 0.000 1.097 469 H CA 1.912 57.999 56.048 0.065 0.000 1.311 469 H CB -1.121 28.665 29.762 0.039 0.000 1.377 469 H HN 0.503 nan 8.280 nan 0.000 0.504 470 T N 1.490 116.202 114.554 0.263 0.000 2.684 470 T HA -0.115 4.236 4.350 0.002 0.000 0.267 470 T C 2.440 177.335 174.700 0.325 0.000 1.036 470 T CA 1.273 63.562 62.100 0.316 0.000 1.148 470 T CB -0.377 68.573 68.868 0.136 0.000 0.863 470 T HN 0.213 nan 8.240 nan 0.000 0.436 471 L N 0.341 121.713 121.223 0.248 0.000 2.179 471 L HA 0.023 4.364 4.340 0.002 0.000 0.208 471 L C 2.688 179.670 176.870 0.185 0.000 1.096 471 L CA 1.156 56.134 54.840 0.230 0.000 0.779 471 L CB -0.542 41.657 42.059 0.233 0.000 0.922 471 L HN 0.293 nan 8.230 nan 0.000 0.443 472 E N 0.199 120.501 120.200 0.171 0.000 2.072 472 E HA -0.187 4.164 4.350 0.002 0.000 0.190 472 E C 1.620 178.275 176.600 0.092 0.000 0.982 472 E CA 1.063 57.536 56.400 0.122 0.000 0.803 472 E CB 0.036 29.817 29.700 0.135 0.000 0.755 472 E HN 0.406 nan 8.360 nan 0.000 0.453 473 D N 0.219 120.676 120.400 0.095 0.000 2.178 473 D HA -0.126 4.515 4.640 0.002 0.000 0.202 473 D C 1.910 178.223 176.300 0.022 0.000 0.974 473 D CA 0.524 54.510 54.000 -0.024 0.000 0.841 473 D CB -0.395 40.304 40.800 -0.168 0.000 0.953 473 D HN 0.171 nan 8.370 nan 0.000 0.478 474 C N 0.826 120.257 119.300 0.219 0.000 2.429 474 C HA 0.015 4.477 4.460 0.002 0.000 0.277 474 C C 2.834 177.912 174.990 0.147 0.000 1.262 474 C CA 1.244 60.427 59.018 0.275 0.000 1.733 474 C CB -0.956 26.982 27.740 0.330 0.000 2.010 474 C HN 0.337 nan 8.230 nan 0.000 0.483 475 A N -0.341 122.547 122.820 0.112 0.000 1.930 475 A HA -0.071 4.250 4.320 0.002 0.000 0.217 475 A C 2.340 179.950 177.584 0.043 0.000 1.175 475 A CA 2.096 54.177 52.037 0.073 0.000 0.627 475 A CB -0.821 18.214 19.000 0.058 0.000 0.815 475 A HN 0.608 nan 8.150 nan 0.000 0.443 476 S N -0.380 115.333 115.700 0.022 0.000 2.382 476 S HA -0.157 4.314 4.470 0.002 0.000 0.228 476 S C 2.026 176.621 174.600 -0.008 0.000 1.027 476 S CA 1.547 59.743 58.200 -0.006 0.000 0.991 476 S CB -0.265 62.911 63.200 -0.040 0.000 0.823 476 S HN 0.625 nan 8.310 nan 0.000 0.469 477 R N 1.281 121.776 120.500 -0.008 0.000 2.148 477 R HA 0.131 4.472 4.340 0.002 0.000 0.223 477 R C 1.324 177.651 176.300 0.046 0.000 1.088 477 R CA 0.825 56.925 56.100 -0.000 0.000 0.985 477 R CB -0.138 30.143 30.300 -0.032 0.000 0.880 477 R HN 0.242 nan 8.270 nan 0.000 0.451 478 N N 0.387 119.121 118.700 0.056 0.000 2.467 478 N HA -0.055 4.687 4.740 0.002 0.000 0.184 478 N C 0.506 176.042 175.510 0.044 0.000 1.106 478 N CA 0.373 53.460 53.050 0.062 0.000 0.892 478 N CB 0.114 38.643 38.487 0.070 0.000 0.969 478 N HN 0.159 nan 8.380 nan 0.000 0.454 479 R N 0.000 120.520 120.500 0.033 0.000 2.786 479 R HA 0.000 4.341 4.340 0.002 0.000 0.208 479 R CA 0.000 56.114 56.100 0.023 0.000 0.921 479 R CB 0.000 30.309 30.300 0.015 0.000 0.687 479 R HN 0.000 nan 8.270 nan 0.000 0.535