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_A 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 SXXXXXXXXX XXXXXXXXKA cKXXSPTVNT 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 0.000 176.859 176.870 -0.019 0.000 1.165 211 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 211 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 212 V N -0.398 119.499 119.914 -0.028 0.000 2.398 212 V HA 0.856 4.952 4.120 -0.040 0.000 0.282 212 V C -1.095 174.975 176.094 -0.041 0.000 1.014 212 V CA -0.961 61.317 62.300 -0.036 0.000 0.838 212 V CB 0.697 32.492 31.823 -0.046 0.000 1.018 212 V HN 0.893 nan 8.190 nan 0.000 0.432 213 P HA 0.465 nan 4.420 nan 0.000 0.259 213 P C 0.338 177.614 177.300 -0.040 0.000 1.155 213 P CA 1.112 64.193 63.100 -0.031 0.000 0.759 213 P CB -0.125 31.561 31.700 -0.025 0.000 0.753 214 R N 2.333 122.810 120.500 -0.039 0.000 2.387 214 R HA 0.523 4.839 4.340 -0.040 0.000 0.321 214 R C 1.330 177.608 176.300 -0.037 0.000 1.174 214 R CA 0.627 56.700 56.100 -0.044 0.000 1.002 214 R CB -0.444 29.835 30.300 -0.035 0.000 1.028 214 R HN 1.115 nan 8.270 nan 0.000 0.482 215 G N -0.868 107.906 108.800 -0.044 0.000 3.584 215 G HA2 0.326 4.262 3.960 -0.040 0.000 0.152 215 G HA3 0.326 4.262 3.960 -0.040 0.000 0.152 215 G C 1.325 176.201 174.900 -0.040 0.000 1.298 215 G CA 1.052 46.132 45.100 -0.035 0.000 0.935 215 G HN 1.070 nan 8.290 nan 0.000 0.516 216 S N 0.354 116.028 115.700 -0.044 0.000 2.540 216 S HA 0.705 5.151 4.470 -0.040 0.000 0.222 216 S C 2.071 176.635 174.600 -0.060 0.000 1.008 216 S CA 1.325 59.498 58.200 -0.044 0.000 0.939 216 S CB 0.173 63.353 63.200 -0.034 0.000 0.865 216 S HN 0.974 nan 8.310 nan 0.000 0.499 217 A N 1.154 123.928 122.820 -0.076 0.000 1.865 217 A HA 0.030 4.326 4.320 -0.040 0.000 0.217 217 A C 2.291 179.801 177.584 -0.123 0.000 1.191 217 A CA 1.983 53.963 52.037 -0.095 0.000 0.623 217 A CB -0.988 17.948 19.000 -0.108 0.000 0.826 217 A HN 0.427 nan 8.150 nan 0.000 0.444 218 V N 1.205 121.018 119.914 -0.168 0.000 2.233 218 V HA -0.172 3.925 4.120 -0.040 0.000 0.247 218 V C -0.047 175.984 176.094 -0.105 0.000 1.050 218 V CA 2.509 64.684 62.300 -0.210 0.000 1.010 218 V CB -1.666 29.981 31.823 -0.293 0.000 0.637 218 V HN 0.479 nan 8.190 nan 0.000 0.444 219 P HA -0.145 nan 4.420 nan 0.000 0.218 219 P C 1.938 179.216 177.300 -0.036 0.000 1.148 219 P CA 1.466 64.544 63.100 -0.037 0.000 0.822 219 P CB -0.048 31.635 31.700 -0.028 0.000 0.784 220 L N -0.839 120.357 121.223 -0.046 0.000 2.083 220 L HA -0.159 4.158 4.340 -0.040 0.000 0.209 220 L C 2.824 179.670 176.870 -0.040 0.000 1.083 220 L CA 1.438 56.254 54.840 -0.040 0.000 0.752 220 L CB -0.961 41.073 42.059 -0.042 0.000 0.899 220 L HN 0.055 nan 8.230 nan 0.000 0.433 221 C N -0.264 119.006 119.300 -0.050 0.000 2.440 221 C HA -0.121 4.316 4.460 -0.040 0.000 0.278 221 C C 2.718 177.691 174.990 -0.027 0.000 1.295 221 C CA 0.489 59.481 59.018 -0.043 0.000 1.738 221 C CB -0.630 27.075 27.740 -0.059 0.000 1.987 221 C HN 0.415 nan 8.230 nan 0.000 0.492 222 K N 0.207 120.594 120.400 -0.022 0.000 2.209 222 K HA -0.153 4.144 4.320 -0.040 0.000 0.204 222 K C 2.262 178.855 176.600 -0.011 0.000 1.048 222 K CA 0.974 57.258 56.287 -0.005 0.000 0.940 222 K CB -0.156 32.348 32.500 0.006 0.000 0.729 222 K HN 0.518 nan 8.250 nan 0.000 0.451 223 Q N 0.276 120.066 119.800 -0.018 0.000 2.016 223 Q HA -0.071 4.245 4.340 -0.040 0.000 0.200 223 Q C 2.266 178.250 176.000 -0.027 0.000 0.978 223 Q CA 1.529 57.319 55.803 -0.021 0.000 0.833 223 Q CB -0.369 28.356 28.738 -0.021 0.000 0.895 223 Q HN 0.300 nan 8.270 nan 0.000 0.427 224 A N 0.967 123.769 122.820 -0.029 0.000 1.986 224 A HA -0.197 4.100 4.320 -0.040 0.000 0.220 224 A C 2.109 179.670 177.584 -0.038 0.000 1.171 224 A CA 1.474 53.491 52.037 -0.033 0.000 0.640 224 A CB -0.628 18.353 19.000 -0.032 0.000 0.811 224 A HN 0.332 nan 8.150 nan 0.000 0.451 225 L N -0.021 121.184 121.223 -0.031 0.000 2.005 225 L HA -0.098 4.218 4.340 -0.040 0.000 0.207 225 L C 2.144 178.981 176.870 -0.054 0.000 1.072 225 L CA 2.408 57.228 54.840 -0.033 0.000 0.744 225 L CB -0.813 41.239 42.059 -0.012 0.000 0.895 225 L HN 0.510 nan 8.230 nan 0.000 0.433 226 E N -0.519 119.653 120.200 -0.046 0.000 2.153 226 E HA -0.224 4.102 4.350 -0.040 0.000 0.194 226 E C 1.635 178.193 176.600 -0.071 0.000 0.988 226 E CA 1.291 57.655 56.400 -0.059 0.000 0.811 226 E CB -0.083 29.597 29.700 -0.033 0.000 0.746 226 E HN 0.585 nan 8.360 nan 0.000 0.466 227 D N 0.504 120.869 120.400 -0.059 0.000 2.123 227 D HA -0.122 4.494 4.640 -0.040 0.000 0.200 227 D C 1.923 178.177 176.300 -0.076 0.000 0.976 227 D CA 0.465 54.429 54.000 -0.059 0.000 0.831 227 D CB -0.261 40.511 40.800 -0.047 0.000 0.974 227 D HN 0.077 nan 8.370 nan 0.000 0.469 228 L N 1.296 122.469 121.223 -0.083 0.000 2.046 228 L HA -0.133 4.183 4.340 -0.040 0.000 0.208 228 L C 1.778 178.571 176.870 -0.127 0.000 1.077 228 L CA 1.795 56.572 54.840 -0.105 0.000 0.747 228 L CB -0.434 41.569 42.059 -0.093 0.000 0.896 228 L HN -0.047 nan 8.230 nan 0.000 0.432 229 E N -0.411 119.700 120.200 -0.149 0.000 2.110 229 E HA -0.277 4.050 4.350 -0.040 0.000 0.193 229 E C 2.134 178.609 176.600 -0.208 0.000 0.988 229 E CA 1.423 57.676 56.400 -0.245 0.000 0.804 229 E CB -0.125 29.332 29.700 -0.405 0.000 0.745 229 E HN 0.491 nan 8.360 nan 0.000 0.458 230 K N 0.012 120.328 120.400 -0.141 0.000 2.155 230 K HA -0.069 4.227 4.320 -0.040 0.000 0.203 230 K C 1.858 178.422 176.600 -0.060 0.000 1.052 230 K CA 1.348 57.584 56.287 -0.084 0.000 0.948 230 K CB 0.237 32.701 32.500 -0.060 0.000 0.728 230 K HN 0.025 nan 8.250 nan 0.000 0.448 231 T N -0.697 113.813 114.554 -0.073 0.000 2.837 231 T HA 0.010 4.336 4.350 -0.040 0.000 0.248 231 T C 1.738 176.397 174.700 -0.069 0.000 1.033 231 T CA 0.932 62.994 62.100 -0.064 0.000 1.150 231 T CB 0.014 68.839 68.868 -0.072 0.000 0.865 231 T HN 0.031 nan 8.240 nan 0.000 0.425 232 S N 0.255 115.884 115.700 -0.119 0.000 2.603 232 S HA 0.448 4.894 4.470 -0.040 0.000 0.220 232 S C 0.918 175.524 174.600 0.010 0.000 0.967 232 S CA 0.340 58.443 58.200 -0.163 0.000 0.920 232 S CB -0.284 62.607 63.200 -0.515 0.000 0.773 232 S HN 0.899 nan 8.310 nan 0.000 0.529 233 G N 0.444 109.249 108.800 0.008 0.000 2.719 233 G HA2 -0.173 3.763 3.960 -0.040 0.000 0.686 233 G HA3 -0.173 3.763 3.960 -0.040 0.000 0.686 233 G C -0.025 174.920 174.900 0.075 0.000 1.201 233 G CA -0.558 44.581 45.100 0.066 0.000 0.768 233 G HN 0.287 nan 8.290 nan 0.000 0.629 234 H N 0.367 119.463 119.070 0.043 0.000 2.457 234 H HA -0.044 4.488 4.556 -0.040 0.000 0.294 234 H C 2.161 177.516 175.328 0.045 0.000 1.064 234 H CA 1.844 57.914 56.048 0.036 0.000 1.330 234 H CB 0.352 30.127 29.762 0.022 0.000 1.395 234 H HN 0.550 nan 8.280 nan 0.000 0.541 235 D N -0.488 120.020 120.400 0.180 0.000 2.249 235 D HA -0.103 4.514 4.640 -0.040 0.000 0.205 235 D C 0.677 177.030 176.300 0.088 0.000 0.962 235 D CA 0.194 54.257 54.000 0.105 0.000 0.860 235 D CB -0.185 40.650 40.800 0.059 0.000 0.955 235 D HN 0.336 nan 8.370 nan 0.000 0.505 236 H N 1.535 120.619 119.070 0.023 0.000 3.115 236 H HA -0.062 4.470 4.556 -0.040 0.000 0.324 236 H C -1.358 173.969 175.328 -0.003 0.000 1.007 236 H CA -0.330 55.720 56.048 0.003 0.000 1.385 236 H CB 1.361 31.120 29.762 -0.005 0.000 1.351 236 H HN 0.056 nan 8.280 nan 0.000 0.592 237 P HA -0.139 nan 4.420 nan 0.000 0.221 237 P C 0.829 178.210 177.300 0.134 0.000 1.145 237 P CA 0.945 64.049 63.100 0.006 0.000 0.795 237 P CB 0.404 32.044 31.700 -0.100 0.000 0.775 238 D N -0.458 120.158 120.400 0.359 0.000 2.264 238 D HA -0.076 4.540 4.640 -0.040 0.000 0.208 238 D C 2.015 178.363 176.300 0.079 0.000 0.966 238 D CA 0.573 54.680 54.000 0.178 0.000 0.864 238 D CB -0.502 40.344 40.800 0.077 0.000 0.933 238 D HN 0.006 nan 8.370 nan 0.000 0.499 239 V N 1.360 121.327 119.914 0.089 0.000 2.392 239 V HA -0.272 3.824 4.120 -0.040 0.000 0.249 239 V C 2.566 178.685 176.094 0.043 0.000 1.059 239 V CA 1.765 64.094 62.300 0.047 0.000 1.051 239 V CB -0.784 31.074 31.823 0.058 0.000 0.658 239 V HN 0.188 nan 8.190 nan 0.000 0.455 240 A N 0.161 123.009 122.820 0.046 0.000 1.902 240 A HA -0.229 4.067 4.320 -0.040 0.000 0.217 240 A C 2.402 180.005 177.584 0.032 0.000 1.181 240 A CA 2.531 54.588 52.037 0.033 0.000 0.623 240 A CB -0.963 18.048 19.000 0.020 0.000 0.818 240 A HN 0.531 nan 8.150 nan 0.000 0.443 241 T N -0.688 113.886 114.554 0.033 0.000 2.867 241 T HA -0.122 4.204 4.350 -0.040 0.000 0.268 241 T C 1.856 176.570 174.700 0.023 0.000 1.057 241 T CA 1.705 63.822 62.100 0.028 0.000 1.136 241 T CB -0.224 68.661 68.868 0.028 0.000 0.874 241 T HN 0.392 nan 8.240 nan 0.000 0.466 242 M N 1.120 120.732 119.600 0.020 0.000 2.156 242 M HA 0.175 4.631 4.480 -0.040 0.000 0.264 242 M C 1.812 178.129 176.300 0.027 0.000 1.067 242 M CA 1.347 56.655 55.300 0.013 0.000 1.131 242 M CB -0.695 31.906 32.600 0.002 0.000 1.368 242 M HN 0.157 nan 8.290 nan 0.000 0.416 243 L N -0.658 120.587 121.223 0.038 0.000 2.131 243 L HA -0.212 4.105 4.340 -0.040 0.000 0.210 243 L C 2.176 179.083 176.870 0.063 0.000 1.092 243 L CA 1.502 56.377 54.840 0.057 0.000 0.759 243 L CB -0.982 41.110 42.059 0.055 0.000 0.903 243 L HN 0.482 nan 8.230 nan 0.000 0.435 244 N N 0.374 119.102 118.700 0.047 0.000 2.142 244 N HA -0.153 4.563 4.740 -0.040 0.000 0.186 244 N C 1.953 177.489 175.510 0.044 0.000 1.023 244 N CA 0.855 53.933 53.050 0.045 0.000 0.852 244 N CB 0.046 38.554 38.487 0.034 0.000 0.998 244 N HN 0.200 nan 8.380 nan 0.000 0.424 245 I N 0.569 121.158 120.570 0.031 0.000 2.252 245 I HA -0.247 3.899 4.170 -0.040 0.000 0.245 245 I C 2.042 178.167 176.117 0.014 0.000 1.102 245 I CA 0.747 62.057 61.300 0.016 0.000 1.385 245 I CB -0.161 37.840 38.000 0.002 0.000 1.064 245 I HN 0.209 nan 8.210 nan 0.000 0.414 246 L N 0.534 121.776 121.223 0.032 0.000 2.017 246 L HA -0.234 4.082 4.340 -0.040 0.000 0.208 246 L C 2.817 179.774 176.870 0.144 0.000 1.073 246 L CA 1.590 56.459 54.840 0.047 0.000 0.745 246 L CB -0.536 41.584 42.059 0.102 0.000 0.894 246 L HN 0.250 nan 8.230 nan 0.000 0.432 247 A N -0.579 122.341 122.820 0.166 0.000 1.940 247 A HA -0.247 4.049 4.320 -0.040 0.000 0.219 247 A C 2.181 179.849 177.584 0.140 0.000 1.176 247 A CA 1.829 53.979 52.037 0.189 0.000 0.631 247 A CB -0.714 18.359 19.000 0.122 0.000 0.814 247 A HN 0.355 nan 8.150 nan 0.000 0.446 248 L N -0.235 121.034 121.223 0.077 0.000 2.027 248 L HA -0.106 4.210 4.340 -0.040 0.000 0.206 248 L C 2.443 179.320 176.870 0.012 0.000 1.074 248 L CA 1.788 56.653 54.840 0.043 0.000 0.745 248 L CB -0.402 41.672 42.059 0.024 0.000 0.898 248 L HN 0.166 nan 8.230 nan 0.000 0.433 249 V N -1.060 118.836 119.914 -0.029 0.000 2.332 249 V HA -0.365 3.731 4.120 -0.040 0.000 0.248 249 V C 2.236 178.256 176.094 -0.123 0.000 1.055 249 V CA 2.173 64.408 62.300 -0.108 0.000 1.038 249 V CB -0.916 30.792 31.823 -0.193 0.000 0.651 249 V HN 0.470 nan 8.190 nan 0.000 0.450 250 Y N -0.104 120.166 120.300 -0.050 0.000 2.224 250 Y HA -0.219 4.307 4.550 -0.040 0.000 0.289 250 Y C 2.812 178.623 175.900 -0.148 0.000 1.146 250 Y CA 1.901 59.953 58.100 -0.080 0.000 1.182 250 Y CB -0.180 38.248 38.460 -0.053 0.000 0.983 250 Y HN 0.061 nan 8.280 nan 0.000 0.524 251 R N 0.439 120.959 120.500 0.033 0.000 2.096 251 R HA -0.207 4.109 4.340 -0.040 0.000 0.235 251 R C 1.654 177.869 176.300 -0.141 0.000 1.127 251 R CA 2.004 58.044 56.100 -0.101 0.000 0.968 251 R CB -0.362 29.950 30.300 0.020 0.000 0.861 251 R HN 0.298 nan 8.270 nan 0.000 0.440 252 D N 0.013 120.372 120.400 -0.068 0.000 2.219 252 D HA -0.132 4.485 4.640 -0.040 0.000 0.205 252 D C 1.113 177.364 176.300 -0.080 0.000 0.970 252 D CA 1.072 55.035 54.000 -0.060 0.000 0.851 252 D CB 0.230 41.003 40.800 -0.044 0.000 0.943 252 D HN 0.322 nan 8.370 nan 0.000 0.488 253 Q N -0.516 119.227 119.800 -0.094 0.000 2.320 253 Q HA 0.138 4.454 4.340 -0.040 0.000 0.201 253 Q C -0.009 175.915 176.000 -0.127 0.000 0.910 253 Q CA -0.092 55.662 55.803 -0.081 0.000 0.946 253 Q CB 0.413 29.119 28.738 -0.053 0.000 1.062 253 Q HN 0.173 nan 8.270 nan 0.000 0.503 254 N N 0.524 119.061 118.700 -0.273 0.000 2.778 254 N HA -0.162 4.554 4.740 -0.040 0.000 0.249 254 N C -0.771 174.421 175.510 -0.530 0.000 1.069 254 N CA 1.024 53.747 53.050 -0.545 0.000 0.831 254 N CB -0.893 37.481 38.487 -0.189 0.000 1.142 254 N HN 0.175 nan 8.380 nan 0.000 0.573 255 K N 0.742 120.976 120.400 -0.277 0.000 2.243 255 K HA 0.153 4.449 4.320 -0.040 0.000 0.232 255 K C 0.867 177.376 176.600 -0.152 0.000 1.237 255 K CA -0.071 56.144 56.287 -0.120 0.000 1.161 255 K CB -0.547 32.003 32.500 0.083 0.000 1.505 255 K HN 0.288 nan 8.250 nan 0.000 0.271 256 Y N 0.374 120.679 120.300 0.008 0.000 2.200 256 Y HA -0.245 4.282 4.550 -0.039 0.000 0.290 256 Y C 2.257 178.150 175.900 -0.013 0.000 1.137 256 Y CA 1.126 59.233 58.100 0.011 0.000 1.163 256 Y CB 0.027 38.493 38.460 0.011 0.000 0.988 256 Y HN 0.361 nan 8.280 nan 0.000 0.518 257 K N 0.690 121.143 120.400 0.089 0.000 2.032 257 K HA -0.259 4.038 4.320 -0.040 0.000 0.209 257 K C 1.652 178.185 176.600 -0.111 0.000 1.048 257 K CA 2.096 58.378 56.287 -0.009 0.000 0.927 257 K CB -0.053 32.395 32.500 -0.086 0.000 0.712 257 K HN 0.246 nan 8.250 nan 0.000 0.441 258 E N 0.189 120.229 120.200 -0.266 0.000 2.106 258 E HA -0.120 4.206 4.350 -0.040 0.000 0.192 258 E C 1.778 178.154 176.600 -0.375 0.000 0.984 258 E CA 1.280 57.359 56.400 -0.534 0.000 0.806 258 E CB -0.191 28.878 29.700 -1.053 0.000 0.750 258 E HN 0.432 nan 8.360 nan 0.000 0.458 259 A N 0.979 123.706 122.820 -0.156 0.000 1.877 259 A HA -0.111 4.185 4.320 -0.040 0.000 0.216 259 A C 2.371 180.015 177.584 0.100 0.000 1.186 259 A CA 1.915 53.980 52.037 0.048 0.000 0.620 259 A CB -0.904 18.164 19.000 0.112 0.000 0.822 259 A HN 0.293 nan 8.150 nan 0.000 0.443 260 A N -1.332 121.578 122.820 0.151 0.000 1.902 260 A HA -0.199 4.097 4.320 -0.040 0.000 0.217 260 A C 2.025 179.733 177.584 0.205 0.000 1.181 260 A CA 1.543 53.711 52.037 0.218 0.000 0.623 260 A CB -1.048 18.184 19.000 0.387 0.000 0.818 260 A HN 0.723 nan 8.150 nan 0.000 0.443 261 H N -0.693 118.400 119.070 0.038 0.000 2.353 261 H HA -0.101 4.431 4.556 -0.040 0.000 0.298 261 H C 1.965 177.300 175.328 0.012 0.000 1.103 261 H CA 1.770 57.826 56.048 0.014 0.000 1.293 261 H CB -0.019 29.715 29.762 -0.046 0.000 1.372 261 H HN 0.404 nan 8.280 nan 0.000 0.501 262 L N 0.163 121.461 121.223 0.125 0.000 2.131 262 L HA -0.126 4.190 4.340 -0.040 0.000 0.206 262 L C 2.609 179.518 176.870 0.064 0.000 1.087 262 L CA 0.293 55.189 54.840 0.092 0.000 0.767 262 L CB -0.173 41.957 42.059 0.119 0.000 0.917 262 L HN 0.218 nan 8.230 nan 0.000 0.441 263 L N -0.193 121.066 121.223 0.059 0.000 2.079 263 L HA -0.253 4.063 4.340 -0.040 0.000 0.210 263 L C 2.412 179.281 176.870 -0.001 0.000 1.081 263 L CA 1.045 55.901 54.840 0.027 0.000 0.752 263 L CB -0.527 41.542 42.059 0.016 0.000 0.896 263 L HN 0.402 nan 8.230 nan 0.000 0.433 264 N N 0.106 118.801 118.700 -0.008 0.000 2.069 264 N HA -0.214 4.502 4.740 -0.040 0.000 0.191 264 N C 1.425 176.923 175.510 -0.020 0.000 1.031 264 N CA 1.611 54.642 53.050 -0.032 0.000 0.852 264 N CB -0.229 38.227 38.487 -0.052 0.000 1.018 264 N HN 0.328 nan 8.380 nan 0.000 0.423 265 D N 0.458 120.857 120.400 -0.002 0.000 2.144 265 D HA -0.040 4.576 4.640 -0.040 0.000 0.200 265 D C 1.742 178.050 176.300 0.013 0.000 0.978 265 D CA 0.894 54.900 54.000 0.009 0.000 0.833 265 D CB -0.235 40.582 40.800 0.029 0.000 0.961 265 D HN 0.248 nan 8.370 nan 0.000 0.470 266 A N 0.880 123.710 122.820 0.017 0.000 1.969 266 A HA -0.075 4.221 4.320 -0.040 0.000 0.218 266 A C 2.252 179.836 177.584 0.000 0.000 1.169 266 A CA 0.559 52.605 52.037 0.015 0.000 0.635 266 A CB -0.641 18.372 19.000 0.022 0.000 0.810 266 A HN 0.233 nan 8.150 nan 0.000 0.445 267 L N -0.652 120.565 121.223 -0.009 0.000 2.017 267 L HA -0.191 4.125 4.340 -0.040 0.000 0.208 267 L C 2.909 179.768 176.870 -0.019 0.000 1.073 267 L CA 1.550 56.379 54.840 -0.020 0.000 0.745 267 L CB -0.487 41.551 42.059 -0.035 0.000 0.894 267 L HN 0.430 nan 8.230 nan 0.000 0.432 268 A N 0.003 122.813 122.820 -0.017 0.000 1.933 268 A HA -0.211 4.085 4.320 -0.040 0.000 0.218 268 A C 2.065 179.641 177.584 -0.014 0.000 1.175 268 A CA 1.667 53.694 52.037 -0.016 0.000 0.628 268 A CB -0.656 18.337 19.000 -0.013 0.000 0.814 268 A HN 0.510 nan 8.150 nan 0.000 0.444 269 I N -1.294 119.271 120.570 -0.008 0.000 2.353 269 I HA -0.203 3.944 4.170 -0.040 0.000 0.248 269 I C 2.712 178.812 176.117 -0.028 0.000 1.119 269 I CA 1.137 62.432 61.300 -0.008 0.000 1.417 269 I CB -0.258 37.747 38.000 0.009 0.000 1.078 269 I HN 0.246 nan 8.210 nan 0.000 0.421 270 R N 0.504 120.985 120.500 -0.032 0.000 2.148 270 R HA -0.105 4.211 4.340 -0.040 0.000 0.223 270 R C 2.063 178.325 176.300 -0.063 0.000 1.088 270 R CA 0.942 57.008 56.100 -0.057 0.000 0.985 270 R CB -0.085 30.191 30.300 -0.040 0.000 0.880 270 R HN 0.415 nan 8.270 nan 0.000 0.451 271 E N 0.368 120.545 120.200 -0.038 0.000 2.106 271 E HA -0.149 4.178 4.350 -0.040 0.000 0.192 271 E C 1.693 178.272 176.600 -0.037 0.000 0.984 271 E CA 1.007 57.389 56.400 -0.031 0.000 0.806 271 E CB 0.193 29.880 29.700 -0.022 0.000 0.750 271 E HN 0.245 nan 8.360 nan 0.000 0.458 272 K N -0.023 120.355 120.400 -0.037 0.000 2.007 272 K HA -0.051 4.246 4.320 -0.040 0.000 0.206 272 K C 2.233 178.801 176.600 -0.053 0.000 1.047 272 K CA 1.574 57.839 56.287 -0.037 0.000 0.937 272 K CB -0.028 32.455 32.500 -0.029 0.000 0.718 272 K HN 0.046 nan 8.250 nan 0.000 0.438 273 T N 1.781 116.293 114.554 -0.071 0.000 2.684 273 T HA -0.018 4.308 4.350 -0.040 0.000 0.253 273 T C 1.926 176.547 174.700 -0.131 0.000 1.057 273 T CA 0.892 62.933 62.100 -0.098 0.000 1.162 273 T CB -0.319 68.482 68.868 -0.111 0.000 0.868 273 T HN 0.033 nan 8.240 nan 0.000 0.409 274 L N 0.841 121.946 121.223 -0.197 0.000 2.376 274 L HA 0.242 4.558 4.340 -0.040 0.000 0.219 274 L C 1.464 178.229 176.870 -0.175 0.000 1.133 274 L CA 0.243 54.875 54.840 -0.346 0.000 0.816 274 L CB -1.160 40.463 42.059 -0.726 0.000 0.933 274 L HN 0.599 nan 8.230 nan 0.000 0.449 275 G N 0.497 109.244 108.800 -0.088 0.000 2.814 275 G HA2 -0.220 3.716 3.960 -0.040 0.000 0.677 275 G HA3 -0.220 3.716 3.960 -0.040 0.000 0.677 275 G C -0.465 174.444 174.900 0.015 0.000 1.429 275 G CA -0.766 44.319 45.100 -0.025 0.000 0.868 275 G HN 0.153 nan 8.290 nan 0.000 0.553 276 K N 0.653 121.060 120.400 0.013 0.000 2.336 276 K HA 0.327 4.623 4.320 -0.040 0.000 0.262 276 K C 0.860 177.483 176.600 0.038 0.000 0.992 276 K CA 0.813 57.111 56.287 0.019 0.000 0.927 276 K CB 0.123 32.626 32.500 0.005 0.000 0.956 276 K HN 0.701 nan 8.250 nan 0.000 0.495 277 D N -1.088 119.329 120.400 0.028 0.000 2.978 277 D HA -0.217 4.399 4.640 -0.040 0.000 0.205 277 D C -0.148 176.168 176.300 0.027 0.000 1.093 277 D CA 1.179 55.188 54.000 0.014 0.000 1.006 277 D CB -1.009 39.792 40.800 0.001 0.000 1.116 277 D HN 0.558 nan 8.370 nan 0.000 0.419 278 H N 0.158 119.212 119.070 -0.028 0.000 2.722 278 H HA 0.120 4.652 4.556 -0.039 0.000 0.328 278 H C -1.661 173.650 175.328 -0.029 0.000 1.067 278 H CA -1.288 54.743 56.048 -0.027 0.000 1.447 278 H CB 1.316 31.064 29.762 -0.023 0.000 1.469 278 H HN -0.156 nan 8.280 nan 0.000 0.544 279 P HA -0.180 nan 4.420 nan 0.000 0.217 279 P C 1.042 178.315 177.300 -0.044 0.000 1.151 279 P CA 2.177 65.142 63.100 -0.225 0.000 0.849 279 P CB 0.049 31.561 31.700 -0.314 0.000 0.787 280 A N -1.046 121.857 122.820 0.139 0.000 2.067 280 A HA -0.100 4.197 4.320 -0.040 0.000 0.219 280 A C 2.222 179.882 177.584 0.127 0.000 1.158 280 A CA 1.332 53.485 52.037 0.192 0.000 0.661 280 A CB -1.449 17.720 19.000 0.282 0.000 0.801 280 A HN 0.062 nan 8.150 nan 0.000 0.452 281 V N -0.288 119.713 119.914 0.145 0.000 2.379 281 V HA -0.183 3.913 4.120 -0.040 0.000 0.245 281 V C 3.011 179.116 176.094 0.018 0.000 1.044 281 V CA 1.635 63.970 62.300 0.059 0.000 1.036 281 V CB -1.205 30.651 31.823 0.056 0.000 0.664 281 V HN 0.578 nan 8.190 nan 0.000 0.453 282 A N 0.393 123.219 122.820 0.010 0.000 1.883 282 A HA -0.170 4.127 4.320 -0.040 0.000 0.217 282 A C 2.444 180.016 177.584 -0.019 0.000 1.186 282 A CA 2.297 54.323 52.037 -0.018 0.000 0.624 282 A CB -0.848 18.131 19.000 -0.035 0.000 0.822 282 A HN 0.566 nan 8.150 nan 0.000 0.444 283 A N -1.027 121.788 122.820 -0.007 0.000 1.902 283 A HA -0.086 4.210 4.320 -0.040 0.000 0.217 283 A C 2.318 179.897 177.584 -0.008 0.000 1.181 283 A CA 2.346 54.380 52.037 -0.005 0.000 0.623 283 A CB -1.359 17.645 19.000 0.007 0.000 0.818 283 A HN 0.452 nan 8.150 nan 0.000 0.443 284 T N 0.773 115.324 114.554 -0.004 0.000 2.652 284 T HA -0.157 4.169 4.350 -0.040 0.000 0.267 284 T C 1.825 176.498 174.700 -0.044 0.000 1.039 284 T CA 1.632 63.722 62.100 -0.016 0.000 1.153 284 T CB -0.509 68.352 68.868 -0.011 0.000 0.863 284 T HN 0.371 nan 8.240 nan 0.000 0.428 285 L N 1.008 122.201 121.223 -0.050 0.000 2.042 285 L HA -0.169 4.148 4.340 -0.040 0.000 0.210 285 L C 2.647 179.468 176.870 -0.083 0.000 1.076 285 L CA 1.079 55.872 54.840 -0.078 0.000 0.749 285 L CB -0.692 41.329 42.059 -0.064 0.000 0.893 285 L HN 0.212 nan 8.230 nan 0.000 0.432 286 N N 0.123 118.791 118.700 -0.054 0.000 2.058 286 N HA -0.168 4.548 4.740 -0.040 0.000 0.191 286 N C 1.635 177.123 175.510 -0.035 0.000 1.037 286 N CA 1.275 54.300 53.050 -0.042 0.000 0.848 286 N CB -0.545 37.927 38.487 -0.025 0.000 1.021 286 N HN 0.287 nan 8.380 nan 0.000 0.422 287 N N 0.863 119.548 118.700 -0.025 0.000 2.104 287 N HA -0.142 4.574 4.740 -0.040 0.000 0.190 287 N C 1.729 177.223 175.510 -0.027 0.000 1.024 287 N CA 0.545 53.590 53.050 -0.008 0.000 0.853 287 N CB -0.493 37.998 38.487 0.006 0.000 1.008 287 N HN 0.182 nan 8.380 nan 0.000 0.424 288 L N 0.986 122.156 121.223 -0.088 0.000 2.093 288 L HA 0.062 4.378 4.340 -0.040 0.000 0.208 288 L C 2.084 178.788 176.870 -0.277 0.000 1.085 288 L CA 1.235 55.959 54.840 -0.194 0.000 0.755 288 L CB -0.807 41.080 42.059 -0.286 0.000 0.904 288 L HN 0.105 nan 8.230 nan 0.000 0.435 289 A N -1.284 121.423 122.820 -0.188 0.000 1.898 289 A HA -0.118 4.178 4.320 -0.040 0.000 0.216 289 A C 2.260 179.843 177.584 -0.000 0.000 1.181 289 A CA 1.798 53.770 52.037 -0.108 0.000 0.620 289 A CB -0.982 17.979 19.000 -0.065 0.000 0.819 289 A HN 0.266 nan 8.150 nan 0.000 0.442 290 V N 0.146 120.063 119.914 0.004 0.000 2.261 290 V HA -0.281 3.815 4.120 -0.040 0.000 0.246 290 V C 2.586 178.708 176.094 0.047 0.000 1.047 290 V CA 2.123 64.444 62.300 0.035 0.000 1.015 290 V CB -0.805 31.041 31.823 0.037 0.000 0.642 290 V HN 0.586 nan 8.190 nan 0.000 0.446 291 L N -1.559 119.711 121.223 0.079 0.000 2.079 291 L HA -0.248 4.068 4.340 -0.040 0.000 0.210 291 L C 2.420 179.393 176.870 0.172 0.000 1.081 291 L CA 1.950 56.875 54.840 0.142 0.000 0.752 291 L CB -0.639 41.538 42.059 0.197 0.000 0.896 291 L HN 0.358 nan 8.230 nan 0.000 0.433 292 Y N -0.368 119.899 120.300 -0.056 0.000 2.224 292 Y HA -0.203 4.323 4.550 -0.040 0.000 0.289 292 Y C 2.554 178.313 175.900 -0.235 0.000 1.146 292 Y CA 0.448 58.484 58.100 -0.108 0.000 1.182 292 Y CB -0.312 38.102 38.460 -0.075 0.000 0.983 292 Y HN 0.225 nan 8.280 nan 0.000 0.524 293 G N -0.022 108.745 108.800 -0.055 0.000 2.408 293 G HA2 -0.192 3.744 3.960 -0.040 0.000 0.217 293 G HA3 -0.192 3.744 3.960 -0.040 0.000 0.217 293 G C 1.618 176.333 174.900 -0.309 0.000 1.150 293 G CA 0.474 45.416 45.100 -0.263 0.000 0.776 293 G HN 0.170 nan 8.290 nan 0.000 0.542 294 K N 0.423 120.688 120.400 -0.225 0.000 2.209 294 K HA -0.003 4.293 4.320 -0.040 0.000 0.204 294 K C 2.199 178.561 176.600 -0.397 0.000 1.048 294 K CA 0.511 56.582 56.287 -0.359 0.000 0.940 294 K CB -0.104 32.032 32.500 -0.608 0.000 0.729 294 K HN 0.271 nan 8.250 nan 0.000 0.451 295 R N -0.407 119.902 120.500 -0.319 0.000 2.317 295 R HA 0.043 4.359 4.340 -0.040 0.000 0.208 295 R C 0.830 176.965 176.300 -0.276 0.000 0.914 295 R CA 0.527 56.478 56.100 -0.248 0.000 1.060 295 R CB 0.387 30.582 30.300 -0.175 0.000 1.015 295 R HN 0.353 nan 8.270 nan 0.000 0.498 296 G N 1.806 110.343 108.800 -0.438 0.000 2.159 296 G HA2 -0.317 3.619 3.960 -0.040 0.000 0.256 296 G HA3 -0.317 3.619 3.960 -0.040 0.000 0.256 296 G C 0.024 174.555 174.900 -0.615 0.000 0.977 296 G CA -0.002 44.751 45.100 -0.579 0.000 0.652 296 G HN 0.267 nan 8.290 nan 0.000 0.531 297 K N 0.524 120.614 120.400 -0.517 0.000 2.187 297 K HA 0.427 4.724 4.320 -0.040 0.000 0.242 297 K C 0.828 177.275 176.600 -0.256 0.000 1.179 297 K CA -0.436 55.652 56.287 -0.331 0.000 1.097 297 K CB -0.071 32.204 32.500 -0.374 0.000 1.634 297 K HN 0.503 nan 8.250 nan 0.000 0.335 298 Y N 0.765 121.073 120.300 0.014 0.000 2.314 298 Y HA -0.090 4.435 4.550 -0.040 0.000 0.294 298 Y C 1.981 177.908 175.900 0.045 0.000 1.119 298 Y CA 0.598 58.719 58.100 0.035 0.000 1.179 298 Y CB 0.168 38.639 38.460 0.018 0.000 1.025 298 Y HN 0.290 nan 8.280 nan 0.000 0.541 299 K N 0.608 121.110 120.400 0.170 0.000 2.001 299 K HA -0.214 4.083 4.320 -0.040 0.000 0.214 299 K C 1.753 178.418 176.600 0.109 0.000 1.050 299 K CA 1.982 58.335 56.287 0.110 0.000 0.934 299 K CB -0.225 32.316 32.500 0.068 0.000 0.718 299 K HN 0.441 nan 8.250 nan 0.000 0.443 300 E N 0.179 120.446 120.200 0.112 0.000 2.427 300 E HA -0.078 4.249 4.350 -0.040 0.000 0.196 300 E C 1.623 178.397 176.600 0.290 0.000 1.028 300 E CA 0.818 57.329 56.400 0.184 0.000 0.864 300 E CB 0.051 29.849 29.700 0.162 0.000 0.813 300 E HN 0.291 nan 8.360 nan 0.000 0.514 301 A N 1.678 124.654 122.820 0.261 0.000 1.984 301 A HA -0.091 4.205 4.320 -0.040 0.000 0.214 301 A C 2.104 179.737 177.584 0.082 0.000 1.173 301 A CA 0.846 52.990 52.037 0.179 0.000 0.673 301 A CB -0.255 18.860 19.000 0.191 0.000 0.830 301 A HN 0.236 nan 8.150 nan 0.000 0.453 302 E N 0.129 120.387 120.200 0.095 0.000 2.058 302 E HA -0.170 4.156 4.350 -0.040 0.000 0.194 302 E C -0.757 175.858 176.600 0.026 0.000 0.997 302 E CA 1.686 58.119 56.400 0.056 0.000 0.801 302 E CB -0.553 29.191 29.700 0.073 0.000 0.746 302 E HN 0.426 nan 8.360 nan 0.000 0.450 303 P HA -0.140 nan 4.420 nan 0.000 0.216 303 P C 1.312 178.605 177.300 -0.010 0.000 1.153 303 P CA 1.098 64.208 63.100 0.016 0.000 0.848 303 P CB -0.056 31.659 31.700 0.024 0.000 0.787 304 L N -1.086 120.121 121.223 -0.026 0.000 2.012 304 L HA -0.230 4.086 4.340 -0.040 0.000 0.210 304 L C 2.780 179.614 176.870 -0.060 0.000 1.073 304 L CA 1.565 56.366 54.840 -0.064 0.000 0.748 304 L CB -1.312 40.669 42.059 -0.129 0.000 0.891 304 L HN 0.128 nan 8.230 nan 0.000 0.431 305 C N 0.050 119.317 119.300 -0.054 0.000 2.440 305 C HA -0.142 4.295 4.460 -0.040 0.000 0.278 305 C C 2.951 177.894 174.990 -0.079 0.000 1.295 305 C CA 0.803 59.780 59.018 -0.068 0.000 1.738 305 C CB -0.579 27.119 27.740 -0.069 0.000 1.987 305 C HN 0.425 nan 8.230 nan 0.000 0.492 306 K N 0.173 120.538 120.400 -0.058 0.000 2.097 306 K HA -0.136 4.161 4.320 -0.040 0.000 0.205 306 K C 2.515 179.097 176.600 -0.031 0.000 1.050 306 K CA 1.037 57.298 56.287 -0.043 0.000 0.938 306 K CB -0.351 32.153 32.500 0.006 0.000 0.718 306 K HN 0.492 nan 8.250 nan 0.000 0.442 307 R N 0.138 120.620 120.500 -0.030 0.000 2.075 307 R HA -0.082 4.234 4.340 -0.040 0.000 0.232 307 R C 2.142 178.420 176.300 -0.036 0.000 1.126 307 R CA 1.231 57.315 56.100 -0.027 0.000 0.963 307 R CB -0.242 30.042 30.300 -0.026 0.000 0.858 307 R HN 0.215 nan 8.270 nan 0.000 0.435 308 A N 1.423 124.216 122.820 -0.046 0.000 1.908 308 A HA -0.209 4.087 4.320 -0.040 0.000 0.218 308 A C 2.068 179.619 177.584 -0.055 0.000 1.181 308 A CA 1.510 53.518 52.037 -0.049 0.000 0.627 308 A CB -0.661 18.307 19.000 -0.054 0.000 0.818 308 A HN 0.418 nan 8.150 nan 0.000 0.445 309 L N -0.020 121.165 121.223 -0.063 0.000 2.042 309 L HA -0.177 4.139 4.340 -0.040 0.000 0.210 309 L C 2.085 178.923 176.870 -0.053 0.000 1.076 309 L CA 2.647 57.447 54.840 -0.068 0.000 0.749 309 L CB -0.641 41.367 42.059 -0.085 0.000 0.893 309 L HN 0.519 nan 8.230 nan 0.000 0.432 310 E N -0.303 119.873 120.200 -0.040 0.000 2.106 310 E HA -0.196 4.130 4.350 -0.040 0.000 0.192 310 E C 2.234 178.810 176.600 -0.041 0.000 0.984 310 E CA 1.662 58.042 56.400 -0.033 0.000 0.806 310 E CB -0.214 29.473 29.700 -0.020 0.000 0.750 310 E HN 0.596 nan 8.360 nan 0.000 0.458 311 I N 0.468 121.013 120.570 -0.041 0.000 2.179 311 I HA -0.261 3.885 4.170 -0.040 0.000 0.242 311 I C 2.575 178.655 176.117 -0.061 0.000 1.088 311 I CA 1.019 62.292 61.300 -0.045 0.000 1.357 311 I CB -0.134 37.842 38.000 -0.039 0.000 1.051 311 I HN -0.020 nan 8.210 nan 0.000 0.409 312 R N 0.730 121.190 120.500 -0.066 0.000 2.096 312 R HA -0.165 4.151 4.340 -0.040 0.000 0.235 312 R C 2.150 178.399 176.300 -0.085 0.000 1.127 312 R CA 1.366 57.417 56.100 -0.081 0.000 0.968 312 R CB -0.045 30.211 30.300 -0.073 0.000 0.861 312 R HN 0.385 nan 8.270 nan 0.000 0.440 313 E N -0.211 119.943 120.200 -0.077 0.000 2.106 313 E HA -0.158 4.169 4.350 -0.040 0.000 0.192 313 E C 1.742 178.296 176.600 -0.076 0.000 0.984 313 E CA 0.838 57.186 56.400 -0.086 0.000 0.806 313 E CB 0.197 29.841 29.700 -0.092 0.000 0.750 313 E HN 0.162 nan 8.360 nan 0.000 0.458 314 K N 0.415 120.777 120.400 -0.064 0.000 2.057 314 K HA -0.081 4.215 4.320 -0.040 0.000 0.206 314 K C 2.218 178.783 176.600 -0.058 0.000 1.050 314 K CA 0.812 57.068 56.287 -0.053 0.000 0.935 314 K CB -0.363 32.111 32.500 -0.043 0.000 0.715 314 K HN 0.068 nan 8.250 nan 0.000 0.439 315 V N 1.388 121.258 119.914 -0.074 0.000 2.346 315 V HA -0.144 3.953 4.120 -0.040 0.000 0.244 315 V C 2.230 178.265 176.094 -0.099 0.000 1.037 315 V CA 1.440 63.687 62.300 -0.089 0.000 1.029 315 V CB -0.245 31.511 31.823 -0.113 0.000 0.663 315 V HN 0.156 nan 8.190 nan 0.000 0.454 316 L N -0.783 120.368 121.223 -0.120 0.000 2.515 316 L HA 0.546 4.862 4.340 -0.040 0.000 0.223 316 L C 0.978 177.831 176.870 -0.029 0.000 1.079 316 L CA 0.702 55.454 54.840 -0.147 0.000 0.857 316 L CB 0.060 41.916 42.059 -0.338 0.000 1.050 316 L HN 0.499 nan 8.230 nan 0.000 0.476 317 G N 0.418 109.197 108.800 -0.035 0.000 2.650 317 G HA2 -0.203 3.733 3.960 -0.040 0.000 0.686 317 G HA3 -0.203 3.733 3.960 -0.040 0.000 0.686 317 G C 0.055 174.906 174.900 -0.080 0.000 1.205 317 G CA -0.182 44.904 45.100 -0.023 0.000 0.781 317 G HN 0.013 nan 8.290 nan 0.000 0.648 318 K N -0.376 119.891 120.400 -0.223 0.000 2.281 318 K HA 0.026 4.322 4.320 -0.040 0.000 0.203 318 K C 1.237 177.502 176.600 -0.559 0.000 1.046 318 K CA 1.855 57.847 56.287 -0.492 0.000 0.938 318 K CB -0.168 31.835 32.500 -0.828 0.000 0.737 318 K HN 0.462 nan 8.250 nan 0.000 0.458 319 F N -1.069 118.889 119.950 0.014 0.000 2.698 319 F HA 0.126 4.635 4.527 -0.030 0.000 0.304 319 F C 0.564 176.365 175.800 0.001 0.000 1.108 319 F CA -0.821 57.173 58.000 -0.009 0.000 1.263 319 F CB 0.350 39.340 39.000 -0.018 0.000 1.013 319 F HN 0.012 nan 8.300 nan 0.000 0.532 320 H N 2.954 122.063 119.070 0.066 0.000 2.764 320 H HA 0.074 4.603 4.556 -0.045 0.000 0.341 320 H C -1.740 173.591 175.328 0.005 0.000 1.072 320 H CA -1.297 54.772 56.048 0.035 0.000 1.444 320 H CB 1.688 31.455 29.762 0.008 0.000 1.458 320 H HN -0.055 nan 8.280 nan 0.000 0.572 321 P HA -0.175 nan 4.420 nan 0.000 0.218 321 P C 0.696 178.053 177.300 0.096 0.000 1.152 321 P CA 1.540 64.606 63.100 -0.057 0.000 0.857 321 P CB 0.310 31.951 31.700 -0.099 0.000 0.787 322 D N -1.665 118.927 120.400 0.319 0.000 2.264 322 D HA -0.088 4.529 4.640 -0.040 0.000 0.208 322 D C 1.807 178.154 176.300 0.079 0.000 0.966 322 D CA 0.610 54.731 54.000 0.201 0.000 0.864 322 D CB -0.566 40.341 40.800 0.178 0.000 0.933 322 D HN 0.026 nan 8.370 nan 0.000 0.499 323 V N 0.843 120.794 119.914 0.063 0.000 2.379 323 V HA -0.170 3.926 4.120 -0.040 0.000 0.245 323 V C 2.464 178.516 176.094 -0.071 0.000 1.044 323 V CA 1.589 63.875 62.300 -0.022 0.000 1.036 323 V CB -0.827 30.973 31.823 -0.039 0.000 0.664 323 V HN 0.204 nan 8.190 nan 0.000 0.453 324 A N -0.424 122.319 122.820 -0.128 0.000 1.978 324 A HA -0.250 4.046 4.320 -0.040 0.000 0.220 324 A C 2.322 179.858 177.584 -0.079 0.000 1.170 324 A CA 1.957 53.831 52.037 -0.272 0.000 0.636 324 A CB -0.452 18.070 19.000 -0.797 0.000 0.810 324 A HN 0.522 nan 8.150 nan 0.000 0.448 325 K N -1.013 119.404 120.400 0.028 0.000 2.026 325 K HA -0.153 4.143 4.320 -0.040 0.000 0.208 325 K C 2.366 178.977 176.600 0.018 0.000 1.048 325 K CA 1.378 57.717 56.287 0.086 0.000 0.929 325 K CB -0.150 32.403 32.500 0.087 0.000 0.713 325 K HN 0.391 nan 8.250 nan 0.000 0.439 326 Q N 0.750 120.533 119.800 -0.029 0.000 2.084 326 Q HA -0.125 4.192 4.340 -0.040 0.000 0.202 326 Q C 2.213 178.126 176.000 -0.145 0.000 0.978 326 Q CA 1.328 57.083 55.803 -0.080 0.000 0.844 326 Q CB -0.243 28.441 28.738 -0.090 0.000 0.898 326 Q HN 0.343 nan 8.270 nan 0.000 0.426 327 L N -0.038 121.100 121.223 -0.141 0.000 2.083 327 L HA -0.181 4.135 4.340 -0.040 0.000 0.209 327 L C 2.465 179.230 176.870 -0.175 0.000 1.083 327 L CA 1.010 55.735 54.840 -0.192 0.000 0.752 327 L CB -0.371 41.627 42.059 -0.102 0.000 0.899 327 L HN 0.073 nan 8.230 nan 0.000 0.433 328 S N -0.265 115.413 115.700 -0.037 0.000 2.368 328 S HA -0.109 4.337 4.470 -0.040 0.000 0.224 328 S C 1.743 176.317 174.600 -0.043 0.000 1.029 328 S CA 1.019 59.247 58.200 0.047 0.000 0.988 328 S CB -0.272 63.072 63.200 0.240 0.000 0.838 328 S HN 0.444 nan 8.310 nan 0.000 0.462 329 N N 1.564 120.236 118.700 -0.046 0.000 2.149 329 N HA -0.058 4.658 4.740 -0.040 0.000 0.188 329 N C 1.540 176.970 175.510 -0.134 0.000 1.019 329 N CA 0.725 53.740 53.050 -0.059 0.000 0.857 329 N CB -0.562 37.898 38.487 -0.045 0.000 0.997 329 N HN 0.213 nan 8.380 nan 0.000 0.426 330 L N 0.987 122.058 121.223 -0.253 0.000 2.156 330 L HA 0.115 4.431 4.340 -0.040 0.000 0.208 330 L C 2.065 178.726 176.870 -0.349 0.000 1.095 330 L CA 1.027 55.628 54.840 -0.398 0.000 0.770 330 L CB -0.992 40.603 42.059 -0.772 0.000 0.914 330 L HN 0.098 nan 8.230 nan 0.000 0.439 331 A N -0.947 121.659 122.820 -0.356 0.000 1.898 331 A HA -0.179 4.117 4.320 -0.040 0.000 0.216 331 A C 2.175 179.596 177.584 -0.271 0.000 1.181 331 A CA 1.711 53.514 52.037 -0.389 0.000 0.620 331 A CB -0.837 17.478 19.000 -1.141 0.000 0.819 331 A HN 0.386 nan 8.150 nan 0.000 0.442 332 L N -0.262 120.850 121.223 -0.185 0.000 2.093 332 L HA -0.058 4.258 4.340 -0.040 0.000 0.208 332 L C 2.287 179.098 176.870 -0.098 0.000 1.085 332 L CA 1.463 56.261 54.840 -0.070 0.000 0.755 332 L CB -0.652 41.407 42.059 -0.000 0.000 0.904 332 L HN 0.408 nan 8.230 nan 0.000 0.435 333 L N -1.911 119.262 121.223 -0.084 0.000 2.017 333 L HA -0.280 4.036 4.340 -0.040 0.000 0.208 333 L C 2.607 179.412 176.870 -0.109 0.000 1.073 333 L CA 1.405 56.204 54.840 -0.069 0.000 0.745 333 L CB -0.752 41.323 42.059 0.027 0.000 0.894 333 L HN 0.314 nan 8.230 nan 0.000 0.432 334 C N -0.865 118.404 119.300 -0.053 0.000 2.425 334 C HA -0.202 4.234 4.460 -0.040 0.000 0.277 334 C C 2.851 177.802 174.990 -0.066 0.000 1.280 334 C CA 0.798 59.805 59.018 -0.019 0.000 1.744 334 C CB -0.834 26.942 27.740 0.059 0.000 1.989 334 C HN 0.553 nan 8.230 nan 0.000 0.491 335 Q N 0.919 120.668 119.800 -0.086 0.000 2.124 335 Q HA -0.160 4.156 4.340 -0.040 0.000 0.202 335 Q C 1.859 177.771 176.000 -0.147 0.000 0.977 335 Q CA 1.300 57.055 55.803 -0.080 0.000 0.850 335 Q CB -0.200 28.513 28.738 -0.042 0.000 0.901 335 Q HN 0.701 nan 8.270 nan 0.000 0.429 336 N N -0.061 118.465 118.700 -0.289 0.000 2.459 336 N HA -0.110 4.606 4.740 -0.040 0.000 0.181 336 N C 0.920 176.223 175.510 -0.346 0.000 1.046 336 N CA 0.786 53.537 53.050 -0.498 0.000 0.904 336 N CB 0.147 37.872 38.487 -1.270 0.000 0.964 336 N HN 0.419 nan 8.380 nan 0.000 0.444 337 Q N -0.658 119.026 119.800 -0.193 0.000 2.319 337 Q HA 0.175 4.492 4.340 -0.040 0.000 0.202 337 Q C 0.829 176.808 176.000 -0.036 0.000 0.896 337 Q CA 0.090 55.856 55.803 -0.062 0.000 0.942 337 Q CB 0.809 29.542 28.738 -0.008 0.000 1.083 337 Q HN 0.318 nan 8.270 nan 0.000 0.510 338 G N 1.891 110.661 108.800 -0.050 0.000 2.148 338 G HA2 -0.316 3.620 3.960 -0.040 0.000 0.254 338 G HA3 -0.316 3.620 3.960 -0.040 0.000 0.254 338 G C -0.032 174.859 174.900 -0.015 0.000 0.981 338 G CA 0.066 45.150 45.100 -0.026 0.000 0.670 338 G HN 0.230 nan 8.290 nan 0.000 0.528 339 K N 0.782 121.173 120.400 -0.014 0.000 2.111 339 K HA 0.544 4.840 4.320 -0.040 0.000 0.249 339 K C 1.746 178.344 176.600 -0.004 0.000 1.157 339 K CA 0.163 56.447 56.287 -0.006 0.000 1.048 339 K CB 0.538 33.040 32.500 0.004 0.000 1.498 339 K HN 0.365 nan 8.250 nan 0.000 0.344 340 A N 2.867 125.685 122.820 -0.003 0.000 1.873 340 A HA -0.189 4.107 4.320 -0.040 0.000 0.215 340 A C 1.777 179.366 177.584 0.009 0.000 1.186 340 A CA 1.285 53.326 52.037 0.006 0.000 0.616 340 A CB -0.118 18.888 19.000 0.010 0.000 0.823 340 A HN 0.609 nan 8.150 nan 0.000 0.442 341 E N 0.398 120.597 120.200 -0.001 0.000 2.130 341 E HA -0.208 4.118 4.350 -0.040 0.000 0.196 341 E C 1.889 178.473 176.600 -0.027 0.000 0.998 341 E CA 1.730 58.126 56.400 -0.008 0.000 0.806 341 E CB -0.230 29.452 29.700 -0.029 0.000 0.738 341 E HN 0.776 nan 8.360 nan 0.000 0.459 342 E N 0.065 120.234 120.200 -0.051 0.000 2.107 342 E HA -0.098 4.228 4.350 -0.040 0.000 0.191 342 E C 2.143 178.718 176.600 -0.042 0.000 0.982 342 E CA 0.878 57.215 56.400 -0.104 0.000 0.809 342 E CB 0.062 29.724 29.700 -0.064 0.000 0.756 342 E HN 0.078 nan 8.360 nan 0.000 0.459 343 V N 1.779 121.697 119.914 0.006 0.000 2.255 343 V HA -0.311 3.785 4.120 -0.040 0.000 0.247 343 V C 2.411 178.495 176.094 -0.017 0.000 1.051 343 V CA 2.169 64.451 62.300 -0.030 0.000 1.018 343 V CB -0.567 31.251 31.823 -0.009 0.000 0.641 343 V HN 0.305 nan 8.190 nan 0.000 0.445 344 E N -0.623 119.592 120.200 0.024 0.000 2.068 344 E HA -0.346 3.980 4.350 -0.040 0.000 0.207 344 E C 2.210 178.835 176.600 0.041 0.000 1.032 344 E CA 2.452 58.868 56.400 0.028 0.000 0.839 344 E CB -0.383 29.360 29.700 0.072 0.000 0.758 344 E HN 0.699 nan 8.360 nan 0.000 0.457 345 Y N -0.190 120.034 120.300 -0.127 0.000 2.128 345 Y HA -0.285 4.303 4.550 0.062 0.000 0.284 345 Y C 1.868 177.671 175.900 -0.162 0.000 1.154 345 Y CA 2.162 60.145 58.100 -0.197 0.000 1.149 345 Y CB -0.584 37.653 38.460 -0.372 0.000 0.976 345 Y HN 0.190 nan 8.280 nan 0.000 0.505 346 Y N -2.030 118.185 120.300 -0.141 0.000 2.263 346 Y HA -0.241 4.220 4.550 -0.148 0.000 0.292 346 Y C 2.226 177.993 175.900 -0.223 0.000 1.130 346 Y CA 1.186 59.121 58.100 -0.275 0.000 1.179 346 Y CB -0.478 37.852 38.460 -0.215 0.000 0.998 346 Y HN 0.133 nan 8.280 nan 0.000 0.532 347 Y N -0.345 119.973 120.300 0.030 0.000 2.242 347 Y HA -0.226 4.308 4.550 -0.027 0.000 0.291 347 Y C 2.493 178.357 175.900 -0.059 0.000 1.137 347 Y CA 0.669 58.756 58.100 -0.020 0.000 1.181 347 Y CB -0.110 38.311 38.460 -0.065 0.000 0.989 347 Y HN -0.035 nan 8.280 nan 0.000 0.527 348 R N -0.079 120.454 120.500 0.055 0.000 2.081 348 R HA -0.151 4.165 4.340 -0.040 0.000 0.235 348 R C 2.335 178.605 176.300 -0.049 0.000 1.131 348 R CA 1.188 57.284 56.100 -0.006 0.000 0.960 348 R CB -0.178 30.112 30.300 -0.018 0.000 0.856 348 R HN 0.212 nan 8.270 nan 0.000 0.436 349 R N 0.167 120.575 120.500 -0.154 0.000 2.091 349 R HA -0.094 4.222 4.340 -0.040 0.000 0.238 349 R C 2.212 178.466 176.300 -0.076 0.000 1.136 349 R CA 1.596 57.605 56.100 -0.151 0.000 0.959 349 R CB -0.602 29.535 30.300 -0.272 0.000 0.856 349 R HN 0.253 nan 8.270 nan 0.000 0.437 350 A N 1.219 124.005 122.820 -0.056 0.000 1.873 350 A HA -0.138 4.158 4.320 -0.040 0.000 0.215 350 A C 2.188 179.699 177.584 -0.122 0.000 1.186 350 A CA 1.011 52.971 52.037 -0.128 0.000 0.616 350 A CB -0.527 18.488 19.000 0.026 0.000 0.823 350 A HN 0.223 nan 8.150 nan 0.000 0.442 351 L N 0.254 121.519 121.223 0.070 0.000 2.046 351 L HA -0.162 4.154 4.340 -0.040 0.000 0.208 351 L C 2.210 179.118 176.870 0.065 0.000 1.077 351 L CA 2.617 57.536 54.840 0.132 0.000 0.747 351 L CB -0.696 41.417 42.059 0.090 0.000 0.896 351 L HN 0.600 nan 8.230 nan 0.000 0.432 352 E N -0.364 119.848 120.200 0.020 0.000 2.097 352 E HA -0.269 4.057 4.350 -0.040 0.000 0.196 352 E C 2.192 178.791 176.600 -0.002 0.000 1.000 352 E CA 2.097 58.505 56.400 0.014 0.000 0.804 352 E CB -0.204 29.517 29.700 0.034 0.000 0.740 352 E HN 0.661 nan 8.360 nan 0.000 0.454 353 I N -0.354 120.197 120.570 -0.031 0.000 2.193 353 I HA -0.265 3.881 4.170 -0.040 0.000 0.240 353 I C 2.115 178.206 176.117 -0.043 0.000 1.084 353 I CA 1.052 62.319 61.300 -0.055 0.000 1.365 353 I CB -0.420 37.502 38.000 -0.130 0.000 1.064 353 I HN 0.182 nan 8.210 nan 0.000 0.410 354 Y N 0.759 121.073 120.300 0.023 0.000 2.097 354 Y HA -0.323 4.213 4.550 -0.023 0.000 0.282 354 Y C 2.718 178.613 175.900 -0.007 0.000 1.152 354 Y CA 1.026 59.129 58.100 0.005 0.000 1.136 354 Y CB -0.487 37.977 38.460 0.007 0.000 0.975 354 Y HN 0.155 nan 8.280 nan 0.000 0.498 355 A N -0.483 122.432 122.820 0.158 0.000 1.969 355 A HA -0.160 4.136 4.320 -0.040 0.000 0.218 355 A C 2.165 179.770 177.584 0.034 0.000 1.169 355 A CA 2.148 54.231 52.037 0.078 0.000 0.635 355 A CB -1.025 18.008 19.000 0.056 0.000 0.810 355 A HN 0.434 nan 8.150 nan 0.000 0.445 356 T N -0.891 113.668 114.554 0.009 0.000 2.814 356 T HA -0.020 4.306 4.350 -0.040 0.000 0.254 356 T C 2.093 176.776 174.700 -0.029 0.000 1.037 356 T CA 0.853 62.932 62.100 -0.035 0.000 1.143 356 T CB -0.159 68.649 68.868 -0.099 0.000 0.866 356 T HN 0.275 nan 8.240 nan 0.000 0.431 357 R N 0.535 121.025 120.500 -0.016 0.000 2.148 357 R HA 0.203 4.519 4.340 -0.040 0.000 0.223 357 R C 0.598 176.904 176.300 0.009 0.000 1.088 357 R CA 0.503 56.595 56.100 -0.014 0.000 0.985 357 R CB -0.511 29.780 30.300 -0.015 0.000 0.880 357 R HN 0.390 nan 8.270 nan 0.000 0.451 358 L N -1.097 120.149 121.223 0.039 0.000 2.319 358 L HA 0.465 4.781 4.340 -0.040 0.000 0.267 358 L C 0.804 177.690 176.870 0.026 0.000 1.011 358 L CA -1.078 53.784 54.840 0.037 0.000 0.818 358 L CB 1.525 43.623 42.059 0.066 0.000 1.316 358 L HN -0.007 nan 8.230 nan 0.000 0.432 359 G N 0.675 109.483 108.800 0.013 0.000 2.690 359 G HA2 0.139 4.075 3.960 -0.040 0.000 0.239 359 G HA3 0.139 4.075 3.960 -0.040 0.000 0.239 359 G C -1.532 173.375 174.900 0.012 0.000 1.233 359 G CA -0.622 44.484 45.100 0.009 0.000 0.847 359 G HN 0.551 nan 8.290 nan 0.000 0.588 360 P HA -0.066 nan 4.420 nan 0.000 0.223 360 P C 0.791 178.099 177.300 0.014 0.000 1.151 360 P CA 1.353 64.464 63.100 0.019 0.000 0.787 360 P CB 0.189 31.904 31.700 0.025 0.000 0.788 361 D N -1.350 119.055 120.400 0.007 0.000 2.347 361 D HA -0.065 4.551 4.640 -0.040 0.000 0.213 361 D C 0.633 176.926 176.300 -0.012 0.000 0.985 361 D CA 0.019 54.020 54.000 0.001 0.000 0.879 361 D CB -1.181 39.617 40.800 -0.003 0.000 0.919 361 D HN 0.099 nan 8.370 nan 0.000 0.526 362 D N 1.742 122.132 120.400 -0.017 0.000 2.487 362 D HA -0.030 4.586 4.640 -0.040 0.000 0.243 362 D C -1.126 175.133 176.300 -0.067 0.000 1.154 362 D CA -1.074 52.903 54.000 -0.038 0.000 0.876 362 D CB 1.807 42.588 40.800 -0.032 0.000 1.161 362 D HN -0.012 nan 8.370 nan 0.000 0.478 363 P HA -0.134 nan 4.420 nan 0.000 0.220 363 P C 0.865 178.069 177.300 -0.160 0.000 1.148 363 P CA 0.732 63.776 63.100 -0.092 0.000 0.803 363 P CB 0.379 32.033 31.700 -0.076 0.000 0.782 364 N N -0.049 118.492 118.700 -0.266 0.000 2.223 364 N HA -0.082 4.634 4.740 -0.040 0.000 0.185 364 N C 1.858 177.109 175.510 -0.432 0.000 1.016 364 N CA 0.978 53.711 53.050 -0.528 0.000 0.863 364 N CB -0.650 37.206 38.487 -1.053 0.000 0.983 364 N HN 0.077 nan 8.380 nan 0.000 0.429 365 V N 1.834 121.613 119.914 -0.224 0.000 2.237 365 V HA -0.213 3.883 4.120 -0.040 0.000 0.245 365 V C 2.571 178.624 176.094 -0.068 0.000 1.046 365 V CA 1.975 64.231 62.300 -0.073 0.000 1.007 365 V CB -1.029 30.786 31.823 -0.013 0.000 0.638 365 V HN 0.276 nan 8.190 nan 0.000 0.445 366 A N -0.486 122.296 122.820 -0.064 0.000 1.902 366 A HA -0.247 4.050 4.320 -0.040 0.000 0.217 366 A C 2.294 179.838 177.584 -0.067 0.000 1.181 366 A CA 2.077 54.089 52.037 -0.042 0.000 0.623 366 A CB -0.476 18.514 19.000 -0.018 0.000 0.818 366 A HN 0.551 nan 8.150 nan 0.000 0.443 367 K N -0.972 119.367 120.400 -0.102 0.000 2.057 367 K HA -0.096 4.201 4.320 -0.040 0.000 0.207 367 K C 2.096 178.602 176.600 -0.157 0.000 1.049 367 K CA 1.805 58.023 56.287 -0.114 0.000 0.931 367 K CB -0.328 32.097 32.500 -0.126 0.000 0.714 367 K HN 0.490 nan 8.250 nan 0.000 0.440 368 T N 1.102 115.564 114.554 -0.155 0.000 2.777 368 T HA -0.087 4.239 4.350 -0.040 0.000 0.266 368 T C 1.639 176.191 174.700 -0.245 0.000 1.040 368 T CA 1.098 63.094 62.100 -0.174 0.000 1.141 368 T CB -0.012 68.887 68.868 0.052 0.000 0.868 368 T HN 0.201 nan 8.240 nan 0.000 0.444 369 K N 1.013 121.323 120.400 -0.150 0.000 2.057 369 K HA -0.070 4.226 4.320 -0.040 0.000 0.207 369 K C 2.336 178.811 176.600 -0.208 0.000 1.049 369 K CA 1.114 57.306 56.287 -0.157 0.000 0.931 369 K CB -0.141 32.306 32.500 -0.088 0.000 0.714 369 K HN 0.165 nan 8.250 nan 0.000 0.440 370 N N 1.210 119.828 118.700 -0.136 0.000 2.069 370 N HA -0.149 4.567 4.740 -0.040 0.000 0.191 370 N C 1.499 176.902 175.510 -0.179 0.000 1.031 370 N CA 1.168 54.177 53.050 -0.067 0.000 0.852 370 N CB -0.517 37.977 38.487 0.011 0.000 1.018 370 N HN 0.175 nan 8.380 nan 0.000 0.423 371 N N 1.015 119.523 118.700 -0.320 0.000 2.069 371 N HA -0.131 4.585 4.740 -0.040 0.000 0.191 371 N C 1.759 176.926 175.510 -0.572 0.000 1.031 371 N CA 0.510 53.251 53.050 -0.516 0.000 0.852 371 N CB -0.643 37.269 38.487 -0.958 0.000 1.018 371 N HN 0.169 nan 8.380 nan 0.000 0.423 372 L N 0.984 121.830 121.223 -0.627 0.000 2.083 372 L HA -0.012 4.305 4.340 -0.040 0.000 0.209 372 L C 2.037 178.575 176.870 -0.552 0.000 1.083 372 L CA 1.487 56.010 54.840 -0.529 0.000 0.752 372 L CB -0.968 40.811 42.059 -0.466 0.000 0.899 372 L HN 0.146 nan 8.230 nan 0.000 0.433 373 A N -1.513 121.067 122.820 -0.400 0.000 1.883 373 A HA -0.216 4.080 4.320 -0.040 0.000 0.217 373 A C 2.414 179.915 177.584 -0.139 0.000 1.186 373 A CA 2.081 53.928 52.037 -0.317 0.000 0.624 373 A CB -1.024 17.601 19.000 -0.625 0.000 0.822 373 A HN 0.510 nan 8.150 nan 0.000 0.444 374 S N -1.304 114.339 115.700 -0.095 0.000 2.370 374 S HA -0.225 4.222 4.470 -0.040 0.000 0.226 374 S C 2.040 176.623 174.600 -0.030 0.000 1.033 374 S CA 1.301 59.491 58.200 -0.018 0.000 1.011 374 S CB -0.880 62.315 63.200 -0.008 0.000 0.852 374 S HN 0.789 nan 8.310 nan 0.000 0.457 375 C N 0.874 120.127 119.300 -0.078 0.000 2.429 375 C HA -0.105 4.331 4.460 -0.040 0.000 0.277 375 C C 2.215 177.199 174.990 -0.010 0.000 1.262 375 C CA 0.563 59.553 59.018 -0.047 0.000 1.733 375 C CB -1.566 26.142 27.740 -0.053 0.000 2.010 375 C HN 0.693 nan 8.230 nan 0.000 0.483 376 Y N 0.632 120.884 120.300 -0.080 0.000 2.165 376 Y HA -0.159 4.367 4.550 -0.039 0.000 0.286 376 Y C 2.512 178.289 175.900 -0.205 0.000 1.155 376 Y CA 1.309 59.329 58.100 -0.133 0.000 1.164 376 Y CB -0.248 38.119 38.460 -0.155 0.000 0.978 376 Y HN 0.297 nan 8.280 nan 0.000 0.513 377 L N -0.177 121.034 121.223 -0.021 0.000 2.046 377 L HA -0.255 4.062 4.340 -0.040 0.000 0.208 377 L C 2.416 179.192 176.870 -0.156 0.000 1.077 377 L CA 1.296 56.045 54.840 -0.152 0.000 0.747 377 L CB -0.492 41.569 42.059 0.003 0.000 0.896 377 L HN 0.066 nan 8.230 nan 0.000 0.432 378 K N 0.251 120.619 120.400 -0.054 0.000 2.152 378 K HA -0.205 4.091 4.320 -0.040 0.000 0.206 378 K C 2.012 178.582 176.600 -0.050 0.000 1.048 378 K CA 1.480 57.748 56.287 -0.032 0.000 0.933 378 K CB -0.037 32.461 32.500 -0.004 0.000 0.721 378 K HN 0.373 nan 8.250 nan 0.000 0.447 379 Q N -1.698 118.066 119.800 -0.061 0.000 2.425 379 Q HA 0.164 4.480 4.340 -0.040 0.000 0.204 379 Q C 0.619 176.545 176.000 -0.123 0.000 0.933 379 Q CA 0.492 56.261 55.803 -0.056 0.000 0.939 379 Q CB 0.717 29.453 28.738 -0.003 0.000 1.044 379 Q HN 0.467 nan 8.270 nan 0.000 0.513 380 G N 1.951 110.582 108.800 -0.281 0.000 2.137 380 G HA2 -0.281 3.655 3.960 -0.040 0.000 0.237 380 G HA3 -0.281 3.655 3.960 -0.040 0.000 0.237 380 G C -0.047 174.562 174.900 -0.485 0.000 1.002 380 G CA -0.111 44.715 45.100 -0.457 0.000 0.702 380 G HN 0.217 nan 8.290 nan 0.000 0.515 381 K N 0.451 120.598 120.400 -0.421 0.000 2.518 381 K HA 0.398 4.694 4.320 -0.040 0.000 0.244 381 K C 0.960 177.389 176.600 -0.284 0.000 1.232 381 K CA -0.563 55.549 56.287 -0.292 0.000 1.189 381 K CB -0.054 32.271 32.500 -0.291 0.000 1.737 381 K HN 0.472 nan 8.250 nan 0.000 0.333 382 Y N 0.399 120.669 120.300 -0.049 0.000 2.242 382 Y HA -0.239 4.289 4.550 -0.036 0.000 0.291 382 Y C 2.559 178.419 175.900 -0.066 0.000 1.137 382 Y CA 0.911 58.992 58.100 -0.031 0.000 1.181 382 Y CB 0.115 38.568 38.460 -0.011 0.000 0.989 382 Y HN 0.405 nan 8.280 nan 0.000 0.527 383 Q N 0.638 120.469 119.800 0.053 0.000 2.014 383 Q HA -0.224 4.092 4.340 -0.040 0.000 0.207 383 Q C 1.668 177.596 176.000 -0.120 0.000 0.993 383 Q CA 1.998 57.782 55.803 -0.032 0.000 0.850 383 Q CB -0.518 28.191 28.738 -0.049 0.000 0.916 383 Q HN 0.504 nan 8.270 nan 0.000 0.417 384 D N 0.021 120.276 120.400 -0.242 0.000 2.149 384 D HA -0.139 4.477 4.640 -0.040 0.000 0.198 384 D C 1.670 177.851 176.300 -0.199 0.000 0.990 384 D CA 1.428 55.198 54.000 -0.384 0.000 0.839 384 D CB -0.217 39.988 40.800 -0.991 0.000 0.948 384 D HN 0.305 nan 8.370 nan 0.000 0.460 385 A N 0.715 123.463 122.820 -0.120 0.000 1.873 385 A HA -0.198 4.098 4.320 -0.040 0.000 0.215 385 A C 2.134 179.542 177.584 -0.294 0.000 1.186 385 A CA 1.703 53.646 52.037 -0.156 0.000 0.616 385 A CB -0.615 18.346 19.000 -0.064 0.000 0.823 385 A HN 0.257 nan 8.150 nan 0.000 0.442 386 E N -0.609 119.542 120.200 -0.082 0.000 2.058 386 E HA -0.192 4.134 4.350 -0.040 0.000 0.194 386 E C 1.988 178.499 176.600 -0.149 0.000 0.997 386 E CA 1.841 58.218 56.400 -0.039 0.000 0.801 386 E CB -0.198 29.476 29.700 -0.043 0.000 0.746 386 E HN 0.565 nan 8.360 nan 0.000 0.450 387 T N 1.593 116.048 114.554 -0.165 0.000 2.684 387 T HA -0.170 4.156 4.350 -0.040 0.000 0.267 387 T C 1.927 176.522 174.700 -0.175 0.000 1.036 387 T CA 1.285 63.277 62.100 -0.180 0.000 1.148 387 T CB -0.268 68.522 68.868 -0.129 0.000 0.863 387 T HN 0.157 nan 8.240 nan 0.000 0.436 388 L N -0.490 120.624 121.223 -0.181 0.000 2.012 388 L HA -0.155 4.161 4.340 -0.040 0.000 0.210 388 L C 2.437 179.205 176.870 -0.170 0.000 1.073 388 L CA 1.742 56.470 54.840 -0.186 0.000 0.748 388 L CB -0.657 41.257 42.059 -0.240 0.000 0.891 388 L HN 0.377 nan 8.230 nan 0.000 0.431 389 Y N 0.017 120.248 120.300 -0.115 0.000 2.165 389 Y HA -0.294 4.235 4.550 -0.036 0.000 0.286 389 Y C 2.667 178.451 175.900 -0.193 0.000 1.155 389 Y CA 1.087 59.106 58.100 -0.136 0.000 1.164 389 Y CB -0.192 38.174 38.460 -0.156 0.000 0.978 389 Y HN 0.090 nan 8.280 nan 0.000 0.513 390 K N 0.256 120.534 120.400 -0.204 0.000 2.147 390 K HA -0.180 4.116 4.320 -0.040 0.000 0.205 390 K C 1.774 178.274 176.600 -0.166 0.000 1.049 390 K CA 1.525 57.503 56.287 -0.515 0.000 0.936 390 K CB -0.121 31.740 32.500 -1.065 0.000 0.722 390 K HN 0.442 nan 8.250 nan 0.000 0.446 391 E N 0.670 120.821 120.200 -0.081 0.000 2.077 391 E HA -0.172 4.154 4.350 -0.040 0.000 0.193 391 E C 1.987 178.627 176.600 0.068 0.000 0.989 391 E CA 1.055 57.463 56.400 0.015 0.000 0.800 391 E CB -0.103 29.593 29.700 -0.005 0.000 0.746 391 E HN 0.266 nan 8.360 nan 0.000 0.452 392 I N 0.974 121.580 120.570 0.060 0.000 2.179 392 I HA -0.294 3.852 4.170 -0.040 0.000 0.242 392 I C 2.333 178.531 176.117 0.134 0.000 1.088 392 I CA 1.103 62.455 61.300 0.086 0.000 1.357 392 I CB -0.197 37.856 38.000 0.089 0.000 1.051 392 I HN 0.097 nan 8.210 nan 0.000 0.409 393 L N -0.247 121.078 121.223 0.170 0.000 2.056 393 L HA -0.164 4.152 4.340 -0.040 0.000 0.207 393 L C 2.628 179.699 176.870 0.335 0.000 1.078 393 L CA 1.400 56.396 54.840 0.259 0.000 0.749 393 L CB -0.904 41.357 42.059 0.337 0.000 0.901 393 L HN 0.247 nan 8.230 nan 0.000 0.433 394 T N -0.732 114.045 114.554 0.373 0.000 2.708 394 T HA -0.227 4.099 4.350 -0.040 0.000 0.266 394 T C 1.986 176.853 174.700 0.277 0.000 1.037 394 T CA 1.560 63.881 62.100 0.370 0.000 1.146 394 T CB -0.211 68.890 68.868 0.388 0.000 0.865 394 T HN 0.159 nan 8.240 nan 0.000 0.435 395 R N 1.993 122.615 120.500 0.203 0.000 2.096 395 R HA 0.131 4.447 4.340 -0.040 0.000 0.235 395 R C 2.265 178.653 176.300 0.147 0.000 1.127 395 R CA 1.726 57.916 56.100 0.149 0.000 0.968 395 R CB -0.952 29.408 30.300 0.101 0.000 0.861 395 R HN 0.325 nan 8.270 nan 0.000 0.440 396 A N -0.761 122.159 122.820 0.167 0.000 1.968 396 A HA -0.134 4.162 4.320 -0.040 0.000 0.217 396 A C 2.067 179.768 177.584 0.195 0.000 1.169 396 A CA 1.579 53.705 52.037 0.148 0.000 0.638 396 A CB -0.820 18.266 19.000 0.144 0.000 0.812 396 A HN 0.667 nan 8.150 nan 0.000 0.446 397 H N -0.072 119.111 119.070 0.189 0.000 2.389 397 H HA 0.022 4.554 4.556 -0.040 0.000 0.299 397 H C 1.598 177.085 175.328 0.266 0.000 1.081 397 H CA 1.727 57.939 56.048 0.274 0.000 1.345 397 H CB 0.026 29.924 29.762 0.227 0.000 1.393 397 H HN 0.528 nan 8.280 nan 0.000 0.520 398 E N 0.067 120.404 120.200 0.227 0.000 2.502 398 E HA -0.064 4.262 4.350 -0.040 0.000 0.194 398 E C 1.371 177.983 176.600 0.020 0.000 1.062 398 E CA -0.063 56.416 56.400 0.132 0.000 0.867 398 E CB 0.217 30.008 29.700 0.152 0.000 0.888 398 E HN 0.406 nan 8.360 nan 0.000 0.510 399 K N 1.012 121.399 120.400 -0.022 0.000 2.459 399 K HA -0.075 4.221 4.320 -0.040 0.000 0.193 399 K C 1.463 177.954 176.600 -0.181 0.000 1.030 399 K CA 0.797 57.040 56.287 -0.072 0.000 1.026 399 K CB 0.448 32.921 32.500 -0.045 0.000 0.809 399 K HN 0.102 nan 8.250 nan 0.000 0.504 400 E N -1.385 118.610 120.200 -0.340 0.000 2.617 400 E HA -0.016 4.310 4.350 -0.040 0.000 0.208 400 E C 0.317 176.596 176.600 -0.536 0.000 0.888 400 E CA -0.108 55.990 56.400 -0.502 0.000 1.485 400 E CB -0.346 28.935 29.700 -0.698 0.000 1.482 400 E HN 0.117 nan 8.360 nan 0.000 0.813 401 F N 2.832 122.675 119.950 -0.179 0.000 2.898 401 F HA 0.478 4.981 4.527 -0.040 0.000 0.290 401 F C 1.538 177.297 175.800 -0.068 0.000 1.195 401 F CA 0.163 58.052 58.000 -0.184 0.000 1.387 401 F CB 0.521 39.259 39.000 -0.437 0.000 0.976 401 F HN 0.225 nan 8.300 nan 0.000 0.510 402 G N 0.462 109.297 108.800 0.058 0.000 2.578 402 G HA2 -0.316 3.620 3.960 -0.040 0.000 0.284 402 G HA3 -0.316 3.620 3.960 -0.040 0.000 0.284 402 G C 0.624 175.584 174.900 0.100 0.000 1.283 402 G CA 0.046 45.187 45.100 0.067 0.000 0.944 402 G HN 0.268 nan 8.290 nan 0.000 0.558 403 S N 0.110 115.862 115.700 0.086 0.000 2.871 403 S HA 0.323 4.769 4.470 -0.040 0.000 0.254 403 S C 1.074 175.732 174.600 0.097 0.000 1.088 403 S CA 0.863 59.113 58.200 0.083 0.000 1.166 403 S CB -0.091 63.142 63.200 0.056 0.000 0.826 403 S HN 2.052 nan 8.310 nan 0.000 0.471 404 V N 2.330 122.331 119.914 0.146 0.000 5.562 404 V HA -0.242 3.854 4.120 -0.040 0.000 0.232 404 V C 0.589 176.718 176.094 0.058 0.000 0.694 404 V CA 0.499 62.883 62.300 0.139 0.000 0.574 404 V CB -1.459 30.453 31.823 0.148 0.000 0.230 404 V HN 0.744 nan 8.190 nan 0.000 0.568 405 N N 1.841 120.573 118.700 0.053 0.000 2.294 405 N HA 0.241 4.957 4.740 -0.040 0.000 0.248 405 N C 1.389 176.893 175.510 -0.010 0.000 1.300 405 N CA 0.531 53.594 53.050 0.021 0.000 0.925 405 N CB 1.466 39.969 38.487 0.026 0.000 1.188 405 N HN 0.452 nan 8.380 nan 0.000 0.512 406 G N 0.174 108.961 108.800 -0.022 0.000 2.469 406 G HA2 -0.287 3.649 3.960 -0.040 0.000 0.220 406 G HA3 -0.287 3.649 3.960 -0.040 0.000 0.220 406 G C 0.791 175.662 174.900 -0.047 0.000 1.136 406 G CA 1.381 46.452 45.100 -0.048 0.000 0.759 406 G HN 0.810 nan 8.290 nan 0.000 0.562 407 D N -0.621 119.768 120.400 -0.017 0.000 2.378 407 D HA 0.012 4.628 4.640 -0.040 0.000 0.227 407 D C 0.654 176.959 176.300 0.009 0.000 1.012 407 D CA 0.097 54.094 54.000 -0.005 0.000 0.905 407 D CB -0.159 40.645 40.800 0.008 0.000 0.895 407 D HN 0.338 nan 8.370 nan 0.000 0.532 408 N N -0.178 118.527 118.700 0.009 0.000 2.653 408 N HA 0.188 4.904 4.740 -0.040 0.000 0.261 408 N C -1.684 173.821 175.510 -0.008 0.000 1.216 408 N CA -0.577 52.508 53.050 0.058 0.000 0.784 408 N CB 0.867 39.434 38.487 0.133 0.000 1.327 408 N HN -0.131 nan 8.380 nan 0.000 0.539 409 K N 2.595 122.917 120.400 -0.130 0.000 2.156 409 K HA 0.580 4.876 4.320 -0.040 0.000 0.254 409 K C -2.393 173.819 176.600 -0.646 0.000 0.950 409 K CA -1.976 54.065 56.287 -0.411 0.000 0.849 409 K CB 1.542 33.669 32.500 -0.622 0.000 1.100 409 K HN 0.374 nan 8.250 nan 0.000 0.434 410 P HA 0.082 nan 4.420 nan 0.000 0.274 410 P C 0.432 177.446 177.300 -0.476 0.000 1.237 410 P CA -0.351 62.215 63.100 -0.889 0.000 0.793 410 P CB 0.471 31.817 31.700 -0.591 0.000 0.977 411 I N 0.451 120.945 120.570 -0.126 0.000 2.145 411 I HA -0.255 3.891 4.170 -0.040 0.000 0.244 411 I C 2.433 178.596 176.117 0.076 0.000 1.075 411 I CA 1.763 63.100 61.300 0.060 0.000 1.332 411 I CB -1.763 36.330 38.000 0.154 0.000 1.033 411 I HN 0.536 nan 8.210 nan 0.000 0.410 412 W N 0.589 121.946 121.300 0.094 0.000 2.425 412 W HA -0.054 4.584 4.660 -0.037 0.000 0.277 412 W C 2.115 178.673 176.519 0.065 0.000 1.231 412 W CA 0.766 58.194 57.345 0.138 0.000 1.248 412 W CB -1.244 28.325 29.460 0.182 0.000 1.117 412 W HN 0.191 nan 8.180 nan 0.000 0.568 413 M N 0.454 119.647 119.600 -0.678 0.000 2.099 413 M HA -0.175 4.281 4.480 -0.040 0.000 0.262 413 M C 2.407 178.498 176.300 -0.348 0.000 1.067 413 M CA 1.701 56.622 55.300 -0.630 0.000 1.124 413 M CB -0.925 31.110 32.600 -0.942 0.000 1.353 413 M HN -0.039 nan 8.290 nan 0.000 0.410 414 H N -0.275 118.645 119.070 -0.250 0.000 2.387 414 H HA -0.101 4.431 4.556 -0.040 0.000 0.299 414 H C 2.157 177.424 175.328 -0.102 0.000 1.099 414 H CA 1.796 57.752 56.048 -0.154 0.000 1.315 414 H CB -0.342 29.338 29.762 -0.137 0.000 1.380 414 H HN 0.415 nan 8.280 nan 0.000 0.513 415 A N 1.242 124.091 122.820 0.049 0.000 1.883 415 A HA -0.190 4.106 4.320 -0.040 0.000 0.217 415 A C 2.316 179.825 177.584 -0.125 0.000 1.186 415 A CA 1.784 53.814 52.037 -0.011 0.000 0.624 415 A CB -0.357 18.674 19.000 0.051 0.000 0.822 415 A HN 0.460 nan 8.150 nan 0.000 0.444 416 E N -0.624 119.501 120.200 -0.124 0.000 2.158 416 E HA -0.126 4.200 4.350 -0.040 0.000 0.191 416 E C 1.935 178.472 176.600 -0.105 0.000 0.982 416 E CA 0.936 57.245 56.400 -0.153 0.000 0.823 416 E CB -0.114 29.560 29.700 -0.043 0.000 0.766 416 E HN 0.714 nan 8.360 nan 0.000 0.468 417 E N 0.623 120.765 120.200 -0.097 0.000 2.208 417 E HA -0.132 4.194 4.350 -0.040 0.000 0.193 417 E C 2.056 178.622 176.600 -0.058 0.000 0.988 417 E CA 0.317 56.666 56.400 -0.085 0.000 0.828 417 E CB 0.036 29.666 29.700 -0.118 0.000 0.763 417 E HN 0.062 nan 8.360 nan 0.000 0.478 418 R N 0.934 121.405 120.500 -0.049 0.000 2.115 418 R HA -0.113 4.203 4.340 -0.040 0.000 0.230 418 R C 1.988 178.258 176.300 -0.050 0.000 1.111 418 R CA 0.859 56.939 56.100 -0.034 0.000 0.976 418 R CB 0.195 30.484 30.300 -0.018 0.000 0.870 418 R HN 0.040 nan 8.270 nan 0.000 0.445 419 E N 0.636 120.789 120.200 -0.080 0.000 2.150 419 E HA -0.127 4.199 4.350 -0.040 0.000 0.193 419 E C 0.103 176.667 176.600 -0.059 0.000 0.985 419 E CA 0.849 57.199 56.400 -0.084 0.000 0.814 419 E CB 0.175 29.799 29.700 -0.128 0.000 0.752 419 E HN 0.310 nan 8.360 nan 0.000 0.466 420 E N 1.356 121.525 120.200 -0.053 0.000 2.341 420 E HA 0.110 4.436 4.350 -0.040 0.000 0.279 420 E C -0.020 176.561 176.600 -0.032 0.000 1.395 420 E CA -0.139 56.237 56.400 -0.040 0.000 1.648 420 E CB 0.072 29.749 29.700 -0.039 0.000 1.524 420 E HN 0.078 nan 8.360 nan 0.000 0.462 440 A N 0.586 123.331 122.820 -0.124 0.000 2.713 440 A HA 0.318 4.614 4.320 -0.040 0.000 0.296 440 A C -0.267 177.364 177.584 0.078 0.000 1.255 440 A CA -0.304 51.691 52.037 -0.071 0.000 0.955 440 A CB -0.197 18.763 19.000 -0.067 0.000 1.149 440 A HN 0.324 nan 8.150 nan 0.000 0.538 441 c N 0.850 119.494 118.600 0.073 0.000 2.541 441 c HA 0.551 5.098 4.570 -0.040 0.000 0.405 441 c C 0.503 174.660 174.090 0.111 0.000 1.345 441 c CA -0.529 55.855 56.329 0.092 0.000 1.677 441 c CB -1.945 40.598 42.510 0.054 0.000 2.361 441 c HN 0.527 nan 8.230 nan 0.000 0.583 446 P HA 0.040 nan 4.420 nan 0.000 0.223 446 P C 1.244 178.546 177.300 0.004 0.000 1.151 446 P CA 1.036 64.139 63.100 0.005 0.000 0.787 446 P CB -0.186 31.515 31.700 0.002 0.000 0.788 447 T N -0.037 114.518 114.554 0.003 0.000 2.809 447 T HA -0.039 4.287 4.350 -0.040 0.000 0.260 447 T C 2.034 176.742 174.700 0.015 0.000 1.039 447 T CA 0.925 63.027 62.100 0.003 0.000 1.141 447 T CB -0.930 67.935 68.868 -0.005 0.000 0.869 447 T HN -0.135 nan 8.240 nan 0.000 0.437 448 V N 2.761 122.689 119.914 0.024 0.000 2.287 448 V HA -0.230 3.866 4.120 -0.040 0.000 0.248 448 V C 2.561 178.671 176.094 0.025 0.000 1.053 448 V CA 1.588 63.911 62.300 0.038 0.000 1.027 448 V CB -0.704 31.151 31.823 0.054 0.000 0.646 448 V HN 0.436 nan 8.190 nan 0.000 0.447 449 N N 0.194 118.906 118.700 0.019 0.000 2.037 449 N HA -0.189 4.528 4.740 -0.040 0.000 0.196 449 N C 1.916 177.418 175.510 -0.012 0.000 1.034 449 N CA 2.277 55.332 53.050 0.009 0.000 0.861 449 N CB -0.741 37.752 38.487 0.010 0.000 1.039 449 N HN 0.507 nan 8.380 nan 0.000 0.427 450 T N 0.514 115.058 114.554 -0.016 0.000 2.684 450 T HA -0.115 4.211 4.350 -0.040 0.000 0.267 450 T C 1.925 176.570 174.700 -0.092 0.000 1.036 450 T CA 1.863 63.941 62.100 -0.037 0.000 1.148 450 T CB -0.686 68.173 68.868 -0.015 0.000 0.863 450 T HN 0.339 nan 8.240 nan 0.000 0.436 451 T N 2.495 117.009 114.554 -0.067 0.000 2.684 451 T HA -0.039 4.287 4.350 -0.040 0.000 0.267 451 T C 2.001 176.561 174.700 -0.233 0.000 1.036 451 T CA 1.035 63.053 62.100 -0.138 0.000 1.148 451 T CB -0.583 68.304 68.868 0.032 0.000 0.863 451 T HN 0.238 nan 8.240 nan 0.000 0.436 452 L N 0.427 121.595 121.223 -0.092 0.000 2.012 452 L HA -0.141 4.175 4.340 -0.040 0.000 0.210 452 L C 2.926 179.737 176.870 -0.098 0.000 1.073 452 L CA 1.512 56.319 54.840 -0.054 0.000 0.748 452 L CB -0.471 41.598 42.059 0.017 0.000 0.891 452 L HN 0.194 nan 8.230 nan 0.000 0.431 453 R N -0.939 119.500 120.500 -0.101 0.000 2.115 453 R HA -0.052 4.264 4.340 -0.040 0.000 0.226 453 R C 2.402 178.603 176.300 -0.166 0.000 1.100 453 R CA 1.339 57.386 56.100 -0.088 0.000 0.980 453 R CB -0.384 29.885 30.300 -0.051 0.000 0.875 453 R HN 0.292 nan 8.270 nan 0.000 0.445 454 S N 1.554 117.068 115.700 -0.310 0.000 2.357 454 S HA -0.089 4.357 4.470 -0.040 0.000 0.221 454 S C 1.853 176.103 174.600 -0.583 0.000 1.031 454 S CA 0.742 58.662 58.200 -0.467 0.000 0.982 454 S CB -0.213 62.559 63.200 -0.715 0.000 0.853 454 S HN 0.139 nan 8.310 nan 0.000 0.458 455 L N 2.483 123.255 121.223 -0.752 0.000 2.083 455 L HA 0.033 4.349 4.340 -0.040 0.000 0.209 455 L C 2.207 178.809 176.870 -0.446 0.000 1.083 455 L CA 1.967 56.473 54.840 -0.557 0.000 0.752 455 L CB -1.407 40.389 42.059 -0.439 0.000 0.899 455 L HN 0.309 nan 8.230 nan 0.000 0.433 456 G N -0.916 107.754 108.800 -0.218 0.000 2.469 456 G HA2 -0.306 3.630 3.960 -0.040 0.000 0.220 456 G HA3 -0.306 3.630 3.960 -0.040 0.000 0.220 456 G C 1.572 176.455 174.900 -0.028 0.000 1.136 456 G CA 0.878 45.964 45.100 -0.022 0.000 0.759 456 G HN 0.655 nan 8.290 nan 0.000 0.562 457 A N 0.131 122.900 122.820 -0.084 0.000 1.968 457 A HA 0.245 4.542 4.320 -0.040 0.000 0.217 457 A C 2.394 179.957 177.584 -0.034 0.000 1.169 457 A CA 0.908 52.922 52.037 -0.038 0.000 0.638 457 A CB -0.233 18.748 19.000 -0.032 0.000 0.812 457 A HN 0.364 nan 8.150 nan 0.000 0.446 458 L N -2.053 119.116 121.223 -0.090 0.000 2.109 458 L HA -0.156 4.160 4.340 -0.040 0.000 0.207 458 L C 2.489 179.338 176.870 -0.034 0.000 1.086 458 L CA 1.213 56.008 54.840 -0.076 0.000 0.760 458 L CB -0.599 41.403 42.059 -0.094 0.000 0.910 458 L HN 0.517 nan 8.230 nan 0.000 0.437 459 Y N -0.141 120.150 120.300 -0.016 0.000 2.224 459 Y HA -0.245 4.282 4.550 -0.038 0.000 0.289 459 Y C 2.843 178.712 175.900 -0.051 0.000 1.146 459 Y CA 0.605 58.689 58.100 -0.028 0.000 1.182 459 Y CB -0.128 38.319 38.460 -0.022 0.000 0.983 459 Y HN 0.065 nan 8.280 nan 0.000 0.524 460 R N 0.006 120.567 120.500 0.102 0.000 2.096 460 R HA -0.185 4.131 4.340 -0.040 0.000 0.235 460 R C 2.374 178.674 176.300 -0.000 0.000 1.127 460 R CA 1.349 57.465 56.100 0.026 0.000 0.968 460 R CB -0.286 30.023 30.300 0.015 0.000 0.861 460 R HN 0.281 nan 8.270 nan 0.000 0.440 461 R N 0.928 121.416 120.500 -0.020 0.000 2.115 461 R HA -0.142 4.174 4.340 -0.040 0.000 0.230 461 R C 1.617 177.876 176.300 -0.069 0.000 1.111 461 R CA 1.491 57.547 56.100 -0.073 0.000 0.976 461 R CB 0.097 30.304 30.300 -0.156 0.000 0.870 461 R HN 0.288 nan 8.270 nan 0.000 0.445 462 Q N -1.191 118.595 119.800 -0.023 0.000 2.444 462 Q HA 0.094 4.410 4.340 -0.040 0.000 0.206 462 Q C 0.730 176.728 176.000 -0.003 0.000 0.948 462 Q CA 0.545 56.345 55.803 -0.006 0.000 0.946 462 Q CB 0.780 29.550 28.738 0.053 0.000 1.027 462 Q HN 0.643 nan 8.270 nan 0.000 0.513 463 G N 1.404 110.200 108.800 -0.007 0.000 2.148 463 G HA2 -0.304 3.632 3.960 -0.040 0.000 0.254 463 G HA3 -0.304 3.632 3.960 -0.040 0.000 0.254 463 G C -0.010 174.871 174.900 -0.032 0.000 0.981 463 G CA 0.119 45.208 45.100 -0.020 0.000 0.670 463 G HN 0.199 nan 8.290 nan 0.000 0.528 464 K N 0.287 120.673 120.400 -0.024 0.000 2.307 464 K HA 0.525 4.821 4.320 -0.040 0.000 0.240 464 K C 1.549 178.079 176.600 -0.118 0.000 1.214 464 K CA -0.419 55.820 56.287 -0.080 0.000 1.149 464 K CB 0.399 32.822 32.500 -0.127 0.000 1.668 464 K HN 0.236 nan 8.250 nan 0.000 0.314 465 L N 1.031 122.166 121.223 -0.146 0.000 2.141 465 L HA -0.108 4.208 4.340 -0.040 0.000 0.209 465 L C 1.928 178.515 176.870 -0.472 0.000 1.094 465 L CA 1.780 56.451 54.840 -0.282 0.000 0.763 465 L CB 0.034 41.957 42.059 -0.227 0.000 0.908 465 L HN 0.457 nan 8.230 nan 0.000 0.437 466 E N -0.541 119.504 120.200 -0.260 0.000 2.107 466 E HA -0.121 4.205 4.350 -0.040 0.000 0.191 466 E C 2.143 178.666 176.600 -0.129 0.000 0.982 466 E CA 1.165 57.471 56.400 -0.156 0.000 0.809 466 E CB -0.165 29.499 29.700 -0.060 0.000 0.756 466 E HN 0.545 nan 8.360 nan 0.000 0.459 467 A N 0.755 123.457 122.820 -0.196 0.000 1.902 467 A HA -0.073 4.223 4.320 -0.040 0.000 0.217 467 A C 2.413 179.959 177.584 -0.063 0.000 1.181 467 A CA 1.854 53.740 52.037 -0.252 0.000 0.623 467 A CB -0.998 17.586 19.000 -0.693 0.000 0.818 467 A HN 0.364 nan 8.150 nan 0.000 0.443 468 A N -0.663 122.141 122.820 -0.027 0.000 1.883 468 A HA -0.241 4.056 4.320 -0.040 0.000 0.217 468 A C 2.031 179.678 177.584 0.106 0.000 1.186 468 A CA 1.901 53.996 52.037 0.096 0.000 0.624 468 A CB -1.026 17.972 19.000 -0.003 0.000 0.822 468 A HN 0.628 nan 8.150 nan 0.000 0.444 469 H N 0.107 119.208 119.070 0.053 0.000 2.387 469 H HA -0.086 4.446 4.556 -0.040 0.000 0.299 469 H C 2.341 177.691 175.328 0.038 0.000 1.099 469 H CA 1.805 57.874 56.048 0.035 0.000 1.315 469 H CB -1.156 28.616 29.762 0.017 0.000 1.380 469 H HN 0.504 nan 8.280 nan 0.000 0.513 470 T N 1.523 116.171 114.554 0.157 0.000 2.652 470 T HA -0.094 4.233 4.350 -0.040 0.000 0.267 470 T C 2.445 177.212 174.700 0.111 0.000 1.039 470 T CA 1.134 63.297 62.100 0.106 0.000 1.153 470 T CB -0.386 68.526 68.868 0.074 0.000 0.863 470 T HN 0.206 nan 8.240 nan 0.000 0.428 471 L N 0.460 121.769 121.223 0.143 0.000 2.109 471 L HA -0.027 4.290 4.340 -0.040 0.000 0.207 471 L C 2.719 179.648 176.870 0.099 0.000 1.086 471 L CA 1.308 56.230 54.840 0.137 0.000 0.760 471 L CB -0.591 41.572 42.059 0.174 0.000 0.910 471 L HN 0.326 nan 8.230 nan 0.000 0.437 472 E N 0.196 120.461 120.200 0.108 0.000 2.072 472 E HA -0.196 4.130 4.350 -0.040 0.000 0.191 472 E C 1.687 178.325 176.600 0.063 0.000 0.985 472 E CA 1.161 57.612 56.400 0.085 0.000 0.801 472 E CB 0.026 29.796 29.700 0.117 0.000 0.750 472 E HN 0.401 nan 8.360 nan 0.000 0.452 473 D N 0.143 120.584 120.400 0.067 0.000 2.178 473 D HA -0.140 4.476 4.640 -0.040 0.000 0.201 473 D C 1.871 178.191 176.300 0.035 0.000 0.980 473 D CA 0.531 54.554 54.000 0.038 0.000 0.842 473 D CB -0.450 40.368 40.800 0.030 0.000 0.948 473 D HN 0.171 nan 8.370 nan 0.000 0.472 474 c N 0.640 119.268 118.600 0.048 0.000 2.432 474 c HA -0.008 4.538 4.570 -0.040 0.000 0.277 474 c C 2.825 176.940 174.090 0.042 0.000 1.249 474 c CA 1.252 57.609 56.329 0.046 0.000 1.725 474 c CB -0.998 41.550 42.510 0.064 0.000 2.028 474 c HN 0.350 nan 8.230 nan 0.000 0.477 475 A N 0.714 123.559 122.820 0.041 0.000 1.858 475 A HA -0.135 4.161 4.320 -0.040 0.000 0.216 475 A C 2.314 179.912 177.584 0.023 0.000 1.190 475 A CA 2.482 54.537 52.037 0.031 0.000 0.617 475 A CB -1.140 17.875 19.000 0.024 0.000 0.827 475 A HN 0.856 nan 8.150 nan 0.000 0.443 476 S N -1.012 114.700 115.700 0.021 0.000 2.555 476 S HA -0.047 4.399 4.470 -0.040 0.000 0.230 476 S C 1.748 176.355 174.600 0.012 0.000 0.978 476 S CA 1.057 59.266 58.200 0.014 0.000 0.934 476 S CB -0.219 62.987 63.200 0.010 0.000 0.766 476 S HN 0.600 nan 8.310 nan 0.000 0.533 477 R N 1.152 121.661 120.500 0.016 0.000 2.189 477 R HA 0.257 4.573 4.340 -0.040 0.000 0.203 477 R C 0.422 176.732 176.300 0.016 0.000 1.012 477 R CA 0.447 56.555 56.100 0.014 0.000 1.015 477 R CB -0.055 30.254 30.300 0.014 0.000 0.938 477 R HN 0.351 nan 8.270 nan 0.000 0.472 478 N N 0.766 119.479 118.700 0.021 0.000 2.389 478 N HA 0.023 4.739 4.740 -0.040 0.000 0.237 478 N C -0.843 174.677 175.510 0.017 0.000 1.148 478 N CA -0.218 52.845 53.050 0.022 0.000 0.854 478 N CB 0.499 39.004 38.487 0.030 0.000 1.115 478 N HN 0.161 nan 8.380 nan 0.000 0.492 479 R N 0.000 120.508 120.500 0.013 0.000 2.786 479 R HA 0.000 4.316 4.340 -0.040 0.000 0.208 479 R CA 0.000 56.106 56.100 0.010 0.000 0.921 479 R CB 0.000 30.306 30.300 0.010 0.000 0.687 479 R HN 0.000 nan 8.270 nan 0.000 0.535