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 3ho0_1_B DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKTTDKSP FVIYDMNSLM DATA SEQUENCE MGEDKIKFKH ITPLQEQSKE VAIRIFQGCQ FRSVEAVQEI TEYAKSIPGF DATA SEQUENCE VNLDLNDQVT LLKYGVHEII YTMLASLMNK DGVLISEGQG FMTREFLKSL DATA SEQUENCE RKPFGDFMEP KFEFAVKFNA LELDDSDLAI FIAVIILSGD RPGLLNVKPI DATA SEQUENCE EDIQDNLLQA LELQLKLNHP ESSQLFAKLL QKMTDLRQIV TEHVQLLQVI DATA SEQUENCE KKTETDMSLH PLLQEIYKDL 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 207 E HA 0.000 nan 4.350 nan 0.000 0.291 207 E C 0.000 176.601 176.600 0.001 0.000 1.382 207 E CA 0.000 56.402 56.400 0.003 0.000 0.976 207 E CB 0.000 29.703 29.700 0.004 0.000 0.812 208 S N 0.959 116.657 115.700 -0.003 0.000 2.402 208 S HA -0.231 4.239 4.470 0.001 0.000 0.233 208 S C 1.789 176.388 174.600 -0.002 0.000 1.030 208 S CA 1.532 59.728 58.200 -0.007 0.000 1.003 208 S CB -0.166 63.027 63.200 -0.012 0.000 0.813 208 S HN 0.579 nan 8.310 nan 0.000 0.477 209 A N 2.096 124.917 122.820 0.001 0.000 1.972 209 A HA -0.092 4.229 4.320 0.001 0.000 0.219 209 A C 1.819 179.409 177.584 0.011 0.000 1.169 209 A CA 1.726 53.766 52.037 0.005 0.000 0.635 209 A CB -0.930 18.072 19.000 0.004 0.000 0.810 209 A HN 0.568 nan 8.150 nan 0.000 0.446 210 D N 0.124 120.531 120.400 0.012 0.000 2.097 210 D HA -0.100 4.540 4.640 0.001 0.000 0.197 210 D C 1.907 178.223 176.300 0.027 0.000 0.984 210 D CA 1.134 55.145 54.000 0.020 0.000 0.826 210 D CB -0.275 40.536 40.800 0.019 0.000 0.973 210 D HN 0.455 nan 8.370 nan 0.000 0.460 211 L N 0.259 121.494 121.223 0.020 0.000 1.994 211 L HA -0.109 4.232 4.340 0.001 0.000 0.208 211 L C 2.511 179.397 176.870 0.027 0.000 1.071 211 L CA 0.928 55.782 54.840 0.022 0.000 0.745 211 L CB -0.422 41.639 42.059 0.004 0.000 0.892 211 L HN -0.042 nan 8.230 nan 0.000 0.431 212 R N 0.338 120.847 120.500 0.016 0.000 2.154 212 R HA -0.189 4.152 4.340 0.001 0.000 0.248 212 R C 2.234 178.557 176.300 0.038 0.000 1.155 212 R CA 1.597 57.707 56.100 0.017 0.000 0.979 212 R CB -0.887 29.416 30.300 0.005 0.000 0.869 212 R HN 0.451 nan 8.270 nan 0.000 0.452 213 A N 0.981 123.827 122.820 0.042 0.000 1.855 213 A HA -0.147 4.174 4.320 0.001 0.000 0.215 213 A C 2.183 179.826 177.584 0.098 0.000 1.191 213 A CA 1.114 53.186 52.037 0.058 0.000 0.613 213 A CB -0.624 18.401 19.000 0.042 0.000 0.829 213 A HN 0.237 nan 8.150 nan 0.000 0.442 214 L N 0.001 121.282 121.223 0.096 0.000 2.042 214 L HA -0.132 4.209 4.340 0.001 0.000 0.210 214 L C 2.615 179.566 176.870 0.135 0.000 1.076 214 L CA 2.271 57.189 54.840 0.129 0.000 0.749 214 L CB -0.910 41.206 42.059 0.095 0.000 0.893 214 L HN 0.372 nan 8.230 nan 0.000 0.432 215 A N -0.717 122.165 122.820 0.103 0.000 1.877 215 A HA -0.228 4.092 4.320 0.001 0.000 0.216 215 A C 2.403 180.080 177.584 0.155 0.000 1.186 215 A CA 1.877 53.977 52.037 0.105 0.000 0.620 215 A CB -0.669 18.366 19.000 0.058 0.000 0.822 215 A HN 0.384 nan 8.150 nan 0.000 0.443 216 K N -0.387 120.104 120.400 0.151 0.000 2.057 216 K HA -0.208 4.112 4.320 0.001 0.000 0.207 216 K C 1.937 178.704 176.600 0.278 0.000 1.049 216 K CA 2.060 58.469 56.287 0.203 0.000 0.931 216 K CB -0.727 31.860 32.500 0.145 0.000 0.714 216 K HN 0.838 nan 8.250 nan 0.000 0.440 217 H N 0.046 119.188 119.070 0.120 0.000 2.290 217 H HA -0.094 4.462 4.556 0.001 0.000 0.298 217 H C 2.256 177.663 175.328 0.131 0.000 1.087 217 H CA 1.699 57.807 56.048 0.100 0.000 1.291 217 H CB 0.055 29.853 29.762 0.059 0.000 1.369 217 H HN 0.075 nan 8.280 nan 0.000 0.492 218 L N -0.168 121.085 121.223 0.051 0.000 2.012 218 L HA -0.247 4.094 4.340 0.001 0.000 0.210 218 L C 2.657 179.687 176.870 0.267 0.000 1.073 218 L CA 1.585 56.455 54.840 0.051 0.000 0.748 218 L CB -0.686 41.444 42.059 0.118 0.000 0.891 218 L HN 0.366 nan 8.230 nan 0.000 0.431 219 Y N 1.054 121.440 120.300 0.143 0.000 2.224 219 Y HA -0.285 4.266 4.550 0.000 0.000 0.289 219 Y C 2.266 178.299 175.900 0.220 0.000 1.146 219 Y CA 1.647 59.832 58.100 0.143 0.000 1.182 219 Y CB -0.293 38.212 38.460 0.075 0.000 0.983 219 Y HN 0.234 nan 8.280 nan 0.000 0.524 220 D N -0.479 120.001 120.400 0.134 0.000 2.097 220 D HA -0.171 4.469 4.640 0.001 0.000 0.195 220 D C 2.347 178.669 176.300 0.037 0.000 0.989 220 D CA 1.900 55.925 54.000 0.042 0.000 0.827 220 D CB -0.377 40.520 40.800 0.162 0.000 0.966 220 D HN 0.421 nan 8.370 nan 0.000 0.456 221 S N 0.178 115.947 115.700 0.115 0.000 2.356 221 S HA -0.216 4.254 4.470 0.001 0.000 0.223 221 S C 1.939 176.656 174.600 0.195 0.000 1.032 221 S CA 0.913 59.186 58.200 0.121 0.000 1.005 221 S CB -0.821 62.406 63.200 0.044 0.000 0.867 221 S HN 0.364 nan 8.310 nan 0.000 0.449 222 Y N 2.589 123.001 120.300 0.186 0.000 2.069 222 Y HA -0.250 4.300 4.550 0.001 0.000 0.278 222 Y C 2.101 177.993 175.900 -0.015 0.000 1.175 222 Y CA 1.583 59.720 58.100 0.062 0.000 1.134 222 Y CB -0.457 38.025 38.460 0.037 0.000 0.965 222 Y HN 0.088 nan 8.280 nan 0.000 0.498 223 I N 0.781 121.369 120.570 0.029 0.000 2.151 223 I HA -0.317 3.853 4.170 0.001 0.000 0.243 223 I C 2.133 178.181 176.117 -0.114 0.000 1.080 223 I CA 1.667 62.907 61.300 -0.100 0.000 1.339 223 I CB -1.206 36.666 38.000 -0.213 0.000 1.039 223 I HN 0.316 nan 8.210 nan 0.000 0.409 224 K N -0.171 120.172 120.400 -0.094 0.000 2.148 224 K HA -0.043 4.277 4.320 0.001 0.000 0.204 224 K C 2.216 178.710 176.600 -0.176 0.000 1.050 224 K CA 0.941 57.170 56.287 -0.097 0.000 0.942 224 K CB -0.625 31.842 32.500 -0.055 0.000 0.724 224 K HN 0.163 nan 8.250 nan 0.000 0.446 225 S N -0.329 115.198 115.700 -0.287 0.000 2.461 225 S HA 0.059 4.530 4.470 0.001 0.000 0.228 225 S C -0.171 173.919 174.600 -0.849 0.000 1.005 225 S CA 0.238 58.100 58.200 -0.564 0.000 0.942 225 S CB 0.077 62.869 63.200 -0.680 0.000 0.776 225 S HN 0.079 nan 8.310 nan 0.000 0.514 226 F N 1.017 120.790 119.950 -0.295 0.000 2.477 226 F HA 0.464 4.991 4.527 0.001 0.000 0.335 226 F C -1.664 174.003 175.800 -0.223 0.000 1.130 226 F CA -2.328 55.480 58.000 -0.320 0.000 0.948 226 F CB 1.249 39.907 39.000 -0.570 0.000 1.154 226 F HN -0.063 nan 8.300 nan 0.000 0.439 227 P HA -0.114 nan 4.420 nan 0.000 0.208 227 P C 0.218 177.534 177.300 0.026 0.000 1.200 227 P CA 0.818 63.927 63.100 0.015 0.000 0.924 227 P CB 0.346 32.061 31.700 0.026 0.000 0.774 228 L N 0.788 122.032 121.223 0.035 0.000 2.456 228 L HA 0.107 4.447 4.340 0.001 0.000 0.277 228 L C 0.582 177.464 176.870 0.021 0.000 1.124 228 L CA -0.327 54.533 54.840 0.034 0.000 0.880 228 L CB -0.043 42.038 42.059 0.036 0.000 1.192 228 L HN 0.184 nan 8.230 nan 0.000 0.463 229 T N -0.053 114.532 114.554 0.052 0.000 2.902 229 T HA 0.171 4.522 4.350 0.001 0.000 0.280 229 T C 0.944 175.712 174.700 0.114 0.000 0.992 229 T CA -0.788 61.370 62.100 0.097 0.000 1.015 229 T CB 1.834 70.798 68.868 0.159 0.000 1.044 229 T HN 0.584 nan 8.240 nan 0.000 0.520 230 K N 0.387 120.882 120.400 0.158 0.000 2.057 230 K HA -0.055 4.265 4.320 0.001 0.000 0.206 230 K C 2.411 179.081 176.600 0.117 0.000 1.050 230 K CA 1.181 57.546 56.287 0.131 0.000 0.935 230 K CB -0.828 31.760 32.500 0.147 0.000 0.715 230 K HN 0.720 nan 8.250 nan 0.000 0.439 231 A N 1.862 124.761 122.820 0.132 0.000 1.865 231 A HA -0.251 4.069 4.320 0.001 0.000 0.217 231 A C 2.084 179.724 177.584 0.092 0.000 1.191 231 A CA 2.084 54.186 52.037 0.109 0.000 0.623 231 A CB -0.634 18.441 19.000 0.125 0.000 0.826 231 A HN 0.432 nan 8.150 nan 0.000 0.444 232 K N -0.441 120.016 120.400 0.096 0.000 2.032 232 K HA -0.097 4.223 4.320 0.001 0.000 0.209 232 K C 2.116 178.762 176.600 0.078 0.000 1.048 232 K CA 1.409 57.744 56.287 0.080 0.000 0.927 232 K CB -0.370 32.176 32.500 0.076 0.000 0.712 232 K HN 0.358 nan 8.250 nan 0.000 0.441 233 A N 1.362 124.232 122.820 0.083 0.000 1.933 233 A HA -0.114 4.206 4.320 0.001 0.000 0.218 233 A C 2.029 179.666 177.584 0.089 0.000 1.175 233 A CA 1.075 53.165 52.037 0.087 0.000 0.628 233 A CB -0.407 18.645 19.000 0.086 0.000 0.814 233 A HN 0.226 nan 8.150 nan 0.000 0.444 234 R N -0.256 120.293 120.500 0.082 0.000 2.120 234 R HA -0.040 4.301 4.340 0.001 0.000 0.234 234 R C 2.353 178.689 176.300 0.060 0.000 1.123 234 R CA 1.304 57.447 56.100 0.073 0.000 0.975 234 R CB -1.086 29.253 30.300 0.066 0.000 0.866 234 R HN 0.546 nan 8.270 nan 0.000 0.446 235 A N 1.232 124.087 122.820 0.058 0.000 1.855 235 A HA -0.098 4.222 4.320 0.001 0.000 0.215 235 A C 2.302 179.913 177.584 0.044 0.000 1.191 235 A CA 1.089 53.154 52.037 0.047 0.000 0.613 235 A CB -0.516 18.513 19.000 0.048 0.000 0.829 235 A HN 0.174 nan 8.150 nan 0.000 0.442 236 I N -0.077 120.527 120.570 0.057 0.000 2.163 236 I HA -0.229 3.942 4.170 0.001 0.000 0.243 236 I C 1.578 177.722 176.117 0.044 0.000 1.085 236 I CA 0.600 61.935 61.300 0.058 0.000 1.347 236 I CB -0.590 37.462 38.000 0.086 0.000 1.044 236 I HN 0.285 nan 8.210 nan 0.000 0.408 237 L N -0.121 121.139 121.223 0.062 0.000 2.247 237 L HA -0.112 4.229 4.340 0.001 0.000 0.174 237 L C 2.256 179.124 176.870 -0.004 0.000 0.990 237 L CA 0.500 55.368 54.840 0.047 0.000 0.956 237 L CB -0.458 41.659 42.059 0.096 0.000 1.315 237 L HN 0.118 nan 8.230 nan 0.000 0.522 238 T N -0.210 114.339 114.554 -0.008 0.000 2.701 238 T HA -0.216 4.134 4.350 0.001 0.000 0.265 238 T C 0.948 175.639 174.700 -0.015 0.000 1.032 238 T CA 1.036 63.122 62.100 -0.023 0.000 1.158 238 T CB -0.929 67.938 68.868 -0.002 0.000 0.854 238 T HN 0.756 nan 8.240 nan 0.000 0.463 239 G N 0.524 109.326 108.800 0.004 0.000 2.760 239 G HA2 0.116 4.077 3.960 0.001 0.000 0.236 239 G HA3 0.116 4.077 3.960 0.001 0.000 0.236 239 G C 0.646 175.546 174.900 0.000 0.000 1.243 239 G CA -0.013 45.092 45.100 0.007 0.000 0.850 239 G HN 0.420 nan 8.290 nan 0.000 0.595 240 K N -0.660 119.742 120.400 0.002 0.000 2.027 240 K HA -0.020 4.300 4.320 0.001 0.000 0.215 240 K C 1.308 177.912 176.600 0.007 0.000 1.027 240 K CA 1.177 57.464 56.287 -0.000 0.000 0.967 240 K CB -0.449 32.051 32.500 0.000 0.000 0.867 240 K HN 0.467 nan 8.250 nan 0.000 0.449 241 T N 0.958 115.519 114.554 0.012 0.000 3.669 241 T HA -0.183 4.168 4.350 0.001 0.000 0.371 241 T C -0.037 174.674 174.700 0.018 0.000 0.763 241 T CA 1.175 63.286 62.100 0.018 0.000 1.877 241 T CB -1.942 66.941 68.868 0.025 0.000 1.799 241 T HN 0.532 nan 8.240 nan 0.000 0.720 242 T N 1.917 116.478 114.554 0.012 0.000 2.775 242 T HA 0.345 4.696 4.350 0.001 0.000 0.287 242 T C 0.877 175.586 174.700 0.016 0.000 0.909 242 T CA 0.200 62.307 62.100 0.012 0.000 1.081 242 T CB 0.148 69.018 68.868 0.004 0.000 0.891 242 T HN 0.574 nan 8.240 nan 0.000 0.544 243 D N 3.636 124.050 120.400 0.022 0.000 2.292 243 D HA 0.024 4.664 4.640 0.001 0.000 0.322 243 D C 0.210 176.528 176.300 0.030 0.000 1.087 243 D CA -0.193 53.821 54.000 0.024 0.000 0.857 243 D CB 0.206 41.021 40.800 0.024 0.000 1.445 243 D HN 0.680 nan 8.370 nan 0.000 0.528 244 K N 0.904 121.326 120.400 0.035 0.000 3.333 244 K HA 0.294 4.615 4.320 0.001 0.000 0.173 244 K C -0.578 176.055 176.600 0.054 0.000 1.138 244 K CA -0.477 55.837 56.287 0.045 0.000 0.771 244 K CB 0.849 33.377 32.500 0.046 0.000 0.982 244 K HN -0.068 nan 8.250 nan 0.000 0.572 245 S N 2.807 118.537 115.700 0.050 0.000 2.558 245 S HA 0.145 4.615 4.470 0.001 0.000 0.287 245 S C -1.411 173.242 174.600 0.088 0.000 1.321 245 S CA -0.535 57.696 58.200 0.052 0.000 1.048 245 S CB 0.187 63.406 63.200 0.032 0.000 0.844 245 S HN 0.559 nan 8.310 nan 0.000 0.512 246 P HA 0.271 nan 4.420 nan 0.000 0.278 246 P C -1.028 176.396 177.300 0.206 0.000 1.258 246 P CA -0.642 62.557 63.100 0.166 0.000 0.811 246 P CB 0.382 32.191 31.700 0.183 0.000 1.063 247 F N 1.783 121.793 119.950 0.099 0.000 2.405 247 F HA 0.166 4.694 4.527 0.001 0.000 0.358 247 F C -0.015 175.871 175.800 0.142 0.000 1.151 247 F CA -0.408 57.649 58.000 0.096 0.000 1.161 247 F CB 0.042 39.082 39.000 0.067 0.000 1.245 247 F HN -0.052 nan 8.300 nan 0.000 0.545 248 V N 7.868 127.690 119.914 -0.154 0.000 2.529 248 V HA 0.013 4.134 4.120 0.001 0.000 0.292 248 V C 0.557 176.601 176.094 -0.084 0.000 1.028 248 V CA 0.028 62.347 62.300 0.032 0.000 1.074 248 V CB 0.532 32.400 31.823 0.075 0.000 0.958 248 V HN 0.477 nan 8.190 nan 0.000 0.481 249 I N 6.740 127.346 120.570 0.060 0.000 2.371 249 I HA 0.256 4.427 4.170 0.001 0.000 0.282 249 I C 0.334 176.373 176.117 -0.129 0.000 1.031 249 I CA -0.314 60.906 61.300 -0.134 0.000 1.180 249 I CB 0.550 38.533 38.000 -0.028 0.000 1.336 249 I HN 0.842 nan 8.210 nan 0.000 0.467 250 Y N 2.022 122.209 120.300 -0.188 0.000 2.467 250 Y HA 0.484 5.034 4.550 0.001 0.000 0.259 250 Y C -0.070 175.678 175.900 -0.253 0.000 1.084 250 Y CA -0.609 57.416 58.100 -0.126 0.000 1.275 250 Y CB 0.213 38.639 38.460 -0.057 0.000 1.208 250 Y HN 0.254 nan 8.280 nan 0.000 0.511 251 D N -0.429 119.400 120.400 -0.952 0.000 2.566 251 D HA 0.231 4.872 4.640 0.001 0.000 0.254 251 D C 0.543 176.378 176.300 -0.775 0.000 1.090 251 D CA -0.644 52.967 54.000 -0.648 0.000 1.034 251 D CB 1.553 42.115 40.800 -0.395 0.000 1.434 251 D HN -0.024 nan 8.370 nan 0.000 0.509 252 M N 0.585 119.952 119.600 -0.389 0.000 2.213 252 M HA -0.055 4.425 4.480 0.001 0.000 0.263 252 M C 0.794 176.971 176.300 -0.205 0.000 1.062 252 M CA 1.847 57.017 55.300 -0.218 0.000 1.105 252 M CB -0.430 32.160 32.600 -0.017 0.000 1.385 252 M HN 0.315 nan 8.290 nan 0.000 0.417 253 N N -1.069 117.503 118.700 -0.212 0.000 2.354 253 N HA -0.030 4.710 4.740 0.001 0.000 0.179 253 N C 1.487 176.885 175.510 -0.186 0.000 1.021 253 N CA 1.336 54.298 53.050 -0.146 0.000 0.887 253 N CB -0.287 38.142 38.487 -0.097 0.000 0.974 253 N HN 0.296 nan 8.380 nan 0.000 0.437 254 S N 0.764 116.225 115.700 -0.398 0.000 2.368 254 S HA -0.080 4.391 4.470 0.001 0.000 0.225 254 S C 1.758 176.282 174.600 -0.125 0.000 1.030 254 S CA 0.634 58.584 58.200 -0.417 0.000 0.999 254 S CB -0.384 62.250 63.200 -0.944 0.000 0.844 254 S HN 0.198 nan 8.310 nan 0.000 0.459 255 L N 1.464 122.548 121.223 -0.232 0.000 2.027 255 L HA 0.042 4.382 4.340 0.001 0.000 0.206 255 L C 2.212 179.085 176.870 0.004 0.000 1.074 255 L CA 1.671 56.468 54.840 -0.073 0.000 0.745 255 L CB -0.691 41.320 42.059 -0.081 0.000 0.898 255 L HN 0.191 nan 8.230 nan 0.000 0.433 256 M N -0.903 118.683 119.600 -0.023 0.000 2.066 256 M HA -0.175 4.305 4.480 0.001 0.000 0.259 256 M C 1.906 178.212 176.300 0.010 0.000 1.074 256 M CA 1.606 56.907 55.300 0.001 0.000 1.114 256 M CB -1.053 31.542 32.600 -0.009 0.000 1.306 256 M HN 0.219 nan 8.290 nan 0.000 0.411 257 M N 0.111 119.725 119.600 0.023 0.000 2.964 257 M HA 0.087 4.568 4.480 0.001 0.000 0.195 257 M C 0.629 176.982 176.300 0.089 0.000 1.214 257 M CA 0.211 55.543 55.300 0.053 0.000 1.151 257 M CB -0.862 31.780 32.600 0.071 0.000 1.747 257 M HN 0.450 nan 8.290 nan 0.000 0.438 258 G N -0.432 108.362 108.800 -0.010 0.000 4.657 258 G HA2 0.016 3.977 3.960 0.001 0.000 0.213 258 G HA3 0.016 3.977 3.960 0.001 0.000 0.213 258 G C 0.365 175.125 174.900 -0.233 0.000 0.912 258 G CA -0.373 44.545 45.100 -0.303 0.000 0.815 258 G HN 0.488 nan 8.290 nan 0.000 0.384 259 E N 0.076 120.226 120.200 -0.083 0.000 2.431 259 E HA 0.047 4.397 4.350 0.001 0.000 0.200 259 E C 1.063 177.646 176.600 -0.029 0.000 0.995 259 E CA 0.128 56.517 56.400 -0.020 0.000 0.915 259 E CB 0.242 29.967 29.700 0.042 0.000 0.930 259 E HN 0.204 nan 8.360 nan 0.000 0.496 260 D N 0.397 120.760 120.400 -0.062 0.000 2.339 260 D HA 0.007 4.647 4.640 0.001 0.000 0.217 260 D C 0.973 177.226 176.300 -0.079 0.000 1.050 260 D CA 0.424 54.391 54.000 -0.055 0.000 0.856 260 D CB 0.434 41.206 40.800 -0.047 0.000 0.922 260 D HN 0.114 nan 8.370 nan 0.000 0.518 261 K N -0.404 119.917 120.400 -0.130 0.000 2.425 261 K HA 0.132 4.452 4.320 0.001 0.000 0.201 261 K C 0.600 177.119 176.600 -0.134 0.000 1.128 261 K CA -0.496 55.700 56.287 -0.153 0.000 1.000 261 K CB 1.442 33.791 32.500 -0.251 0.000 0.961 261 K HN -0.006 nan 8.250 nan 0.000 0.555 262 I N 1.568 122.070 120.570 -0.114 0.000 2.662 262 I HA 0.023 4.193 4.170 0.001 0.000 0.291 262 I C 0.489 176.618 176.117 0.020 0.000 1.046 262 I CA -0.278 60.997 61.300 -0.041 0.000 1.361 262 I CB 1.139 39.138 38.000 -0.001 0.000 1.429 262 I HN -0.228 nan 8.210 nan 0.000 0.558 263 K N 5.633 126.062 120.400 0.050 0.000 2.862 263 K HA 0.189 4.509 4.320 0.001 0.000 0.229 263 K C -0.862 175.799 176.600 0.101 0.000 1.107 263 K CA -0.121 56.197 56.287 0.051 0.000 1.222 263 K CB -0.636 31.890 32.500 0.043 0.000 1.067 263 K HN 0.390 nan 8.250 nan 0.000 0.464 264 F N 2.124 122.045 119.950 -0.048 0.000 2.396 264 F HA 0.254 4.781 4.527 0.001 0.000 0.343 264 F C -0.178 175.550 175.800 -0.119 0.000 1.104 264 F CA -1.110 56.847 58.000 -0.073 0.000 1.161 264 F CB 0.698 39.662 39.000 -0.060 0.000 1.146 264 F HN 0.043 nan 8.300 nan 0.000 0.522 265 K N 4.983 124.748 120.400 -1.058 0.000 2.292 265 K HA 0.405 4.725 4.320 0.001 0.000 0.270 265 K C -1.071 174.623 176.600 -1.511 0.000 1.062 265 K CA -0.451 55.222 56.287 -1.024 0.000 0.916 265 K CB 1.729 33.856 32.500 -0.622 0.000 1.166 265 K HN 0.937 nan 8.250 nan 0.000 0.458 266 H N 2.354 120.791 119.070 -1.055 0.000 2.817 266 H HA 0.344 4.900 4.556 0.001 0.000 0.117 266 H C -1.363 173.776 175.328 -0.315 0.000 1.255 266 H CA 0.114 55.744 56.048 -0.697 0.000 1.086 266 H CB 0.431 29.796 29.762 -0.661 0.000 0.684 266 H HN 0.617 nan 8.280 nan 0.000 0.210 267 I N 1.631 121.993 120.570 -0.347 0.000 2.882 267 I HA 0.385 4.555 4.170 0.001 0.000 0.298 267 I C -0.849 175.207 176.117 -0.102 0.000 1.462 267 I CA -0.265 60.867 61.300 -0.280 0.000 1.000 267 I CB 2.029 39.794 38.000 -0.391 0.000 1.340 267 I HN 0.593 nan 8.210 nan 0.000 0.462 268 T N 3.113 117.614 114.554 -0.088 0.000 2.860 268 T HA 0.403 4.753 4.350 0.001 0.000 0.299 268 T C -2.492 172.199 174.700 -0.014 0.000 1.045 268 T CA -1.217 60.858 62.100 -0.041 0.000 1.071 268 T CB 0.645 69.485 68.868 -0.047 0.000 0.985 268 T HN 0.418 nan 8.240 nan 0.000 0.537 269 P HA 0.301 nan 4.420 nan 0.000 0.269 269 P C -1.051 176.251 177.300 0.003 0.000 1.252 269 P CA -0.096 63.012 63.100 0.013 0.000 0.780 269 P CB 0.012 31.718 31.700 0.010 0.000 0.829 270 L N 3.397 124.624 121.223 0.008 0.000 2.611 270 L HA 0.299 4.640 4.340 0.001 0.000 0.263 270 L C -0.302 176.575 176.870 0.012 0.000 0.969 270 L CA -0.418 54.424 54.840 0.003 0.000 0.894 270 L CB 2.321 44.376 42.059 -0.008 0.000 1.229 270 L HN 0.229 nan 8.230 nan 0.000 0.416 271 Q N 4.562 124.371 119.800 0.014 0.000 2.464 271 Q HA 0.381 4.721 4.340 0.001 0.000 0.256 271 Q C -1.113 174.896 176.000 0.016 0.000 1.020 271 Q CA -0.205 55.610 55.803 0.020 0.000 0.716 271 Q CB 0.957 29.712 28.738 0.028 0.000 1.230 271 Q HN 0.510 nan 8.270 nan 0.000 0.494 272 E N 3.459 123.667 120.200 0.014 0.000 2.850 272 E HA 0.146 4.496 4.350 0.001 0.000 0.368 272 E C -0.731 175.876 176.600 0.012 0.000 1.116 272 E CA -0.444 55.963 56.400 0.012 0.000 0.787 272 E CB -0.001 29.704 29.700 0.008 0.000 1.561 272 E HN 0.465 nan 8.360 nan 0.000 0.381 273 Q N -0.544 119.265 119.800 0.015 0.000 2.481 273 Q HA -0.173 4.167 4.340 0.001 0.000 0.272 273 Q C -0.794 175.214 176.000 0.014 0.000 1.157 273 Q CA 1.501 57.313 55.803 0.015 0.000 0.935 273 Q CB -2.096 26.650 28.738 0.013 0.000 1.338 273 Q HN 0.518 nan 8.270 nan 0.000 0.494 274 S N 0.002 115.711 115.700 0.014 0.000 2.680 274 S HA 0.561 5.032 4.470 0.001 0.000 0.262 274 S C -1.402 173.206 174.600 0.015 0.000 1.138 274 S CA -0.266 57.941 58.200 0.012 0.000 1.072 274 S CB 0.738 63.941 63.200 0.005 0.000 1.097 274 S HN 0.349 nan 8.310 nan 0.000 0.468 275 K N 2.759 123.171 120.400 0.020 0.000 6.536 275 K HA -0.115 4.206 4.320 0.001 0.000 0.703 275 K C -0.544 176.073 176.600 0.028 0.000 1.892 275 K CA 0.642 56.946 56.287 0.027 0.000 1.651 275 K CB -0.483 32.029 32.500 0.019 0.000 1.852 275 K HN 0.656 nan 8.250 nan 0.000 0.324 276 E N 3.135 123.349 120.200 0.023 0.000 2.390 276 E HA 0.057 4.407 4.350 0.001 0.000 0.261 276 E C 1.229 177.832 176.600 0.004 0.000 1.076 276 E CA 0.145 56.553 56.400 0.012 0.000 0.905 276 E CB 0.631 30.330 29.700 -0.001 0.000 0.984 276 E HN 0.289 nan 8.360 nan 0.000 0.427 277 V N 1.667 121.589 119.914 0.014 0.000 2.358 277 V HA -0.265 3.855 4.120 0.001 0.000 0.246 277 V C 2.173 178.230 176.094 -0.061 0.000 1.047 277 V CA 2.345 64.662 62.300 0.027 0.000 1.035 277 V CB -0.861 31.019 31.823 0.095 0.000 0.658 277 V HN 0.794 nan 8.190 nan 0.000 0.452 278 A N -0.014 122.724 122.820 -0.136 0.000 1.908 278 A HA -0.204 4.116 4.320 0.001 0.000 0.218 278 A C 2.199 179.425 177.584 -0.597 0.000 1.181 278 A CA 2.113 53.949 52.037 -0.336 0.000 0.627 278 A CB -0.541 18.290 19.000 -0.283 0.000 0.818 278 A HN 0.524 nan 8.150 nan 0.000 0.445 279 I N -1.556 118.761 120.570 -0.421 0.000 2.406 279 I HA -0.172 3.999 4.170 0.001 0.000 0.249 279 I C 2.694 178.749 176.117 -0.103 0.000 1.122 279 I CA 0.993 62.095 61.300 -0.331 0.000 1.431 279 I CB -0.256 37.674 38.000 -0.116 0.000 1.087 279 I HN 0.238 nan 8.210 nan 0.000 0.424 280 R N 0.605 121.098 120.500 -0.012 0.000 2.120 280 R HA -0.090 4.251 4.340 0.001 0.000 0.234 280 R C 2.196 178.499 176.300 0.006 0.000 1.123 280 R CA 1.272 57.445 56.100 0.122 0.000 0.975 280 R CB -0.190 30.224 30.300 0.190 0.000 0.866 280 R HN 0.358 nan 8.270 nan 0.000 0.446 281 I N -0.566 119.974 120.570 -0.051 0.000 2.193 281 I HA -0.233 3.937 4.170 0.001 0.000 0.240 281 I C 2.042 178.129 176.117 -0.050 0.000 1.084 281 I CA 0.887 62.148 61.300 -0.065 0.000 1.365 281 I CB -0.313 37.647 38.000 -0.067 0.000 1.064 281 I HN 0.072 nan 8.210 nan 0.000 0.410 282 F N 2.184 122.001 119.950 -0.222 0.000 2.065 282 F HA -0.310 4.217 4.527 0.001 0.000 0.298 282 F C 2.629 178.369 175.800 -0.100 0.000 1.112 282 F CA 1.894 59.808 58.000 -0.144 0.000 1.212 282 F CB -0.636 38.196 39.000 -0.279 0.000 0.975 282 F HN 0.075 nan 8.300 nan 0.000 0.476 283 Q N -0.162 119.469 119.800 -0.281 0.000 2.096 283 Q HA -0.141 4.199 4.340 0.001 0.000 0.204 283 Q C 2.505 178.260 176.000 -0.408 0.000 0.982 283 Q CA 1.354 56.917 55.803 -0.401 0.000 0.850 283 Q CB -0.934 27.678 28.738 -0.209 0.000 0.901 283 Q HN 0.616 nan 8.270 nan 0.000 0.422 284 G N 0.315 108.903 108.800 -0.354 0.000 2.448 284 G HA2 -0.289 3.672 3.960 0.001 0.000 0.219 284 G HA3 -0.289 3.672 3.960 0.001 0.000 0.219 284 G C 1.505 176.370 174.900 -0.057 0.000 1.127 284 G CA 0.822 45.834 45.100 -0.146 0.000 0.766 284 G HN 0.442 nan 8.290 nan 0.000 0.552 285 C N -0.406 118.807 119.300 -0.145 0.000 2.450 285 C HA 0.063 4.524 4.460 0.001 0.000 0.279 285 C C 2.867 177.797 174.990 -0.101 0.000 1.335 285 C CA 0.999 59.969 59.018 -0.080 0.000 1.749 285 C CB -0.546 27.194 27.740 -0.000 0.000 1.963 285 C HN 0.412 nan 8.230 nan 0.000 0.501 286 Q N -0.257 119.396 119.800 -0.245 0.000 2.049 286 Q HA -0.112 4.228 4.340 0.001 0.000 0.198 286 Q C 1.966 177.842 176.000 -0.206 0.000 0.971 286 Q CA 1.488 57.139 55.803 -0.254 0.000 0.833 286 Q CB -0.979 27.517 28.738 -0.404 0.000 0.896 286 Q HN 0.783 nan 8.270 nan 0.000 0.434 287 F N 2.214 121.907 119.950 -0.428 0.000 2.087 287 F HA -0.316 4.211 4.527 0.001 0.000 0.299 287 F C 2.467 178.228 175.800 -0.066 0.000 1.100 287 F CA 2.101 59.898 58.000 -0.339 0.000 1.226 287 F CB -0.079 38.771 39.000 -0.250 0.000 0.983 287 F HN 0.020 nan 8.300 nan 0.000 0.479 288 R N 1.032 121.696 120.500 0.275 0.000 2.075 288 R HA -0.111 4.229 4.340 0.001 0.000 0.232 288 R C 2.444 178.757 176.300 0.021 0.000 1.126 288 R CA 1.961 58.176 56.100 0.192 0.000 0.963 288 R CB -1.367 29.041 30.300 0.180 0.000 0.858 288 R HN 0.440 nan 8.270 nan 0.000 0.435 289 S N -0.678 115.006 115.700 -0.028 0.000 2.400 289 S HA -0.106 4.364 4.470 0.001 0.000 0.232 289 S C 1.984 176.528 174.600 -0.093 0.000 1.025 289 S CA 1.400 59.549 58.200 -0.086 0.000 0.993 289 S CB -0.651 62.485 63.200 -0.107 0.000 0.808 289 S HN 0.114 nan 8.310 nan 0.000 0.478 290 V N 2.076 121.948 119.914 -0.071 0.000 2.548 290 V HA -0.077 4.044 4.120 0.001 0.000 0.249 290 V C 2.709 178.746 176.094 -0.095 0.000 1.055 290 V CA 1.823 64.088 62.300 -0.060 0.000 1.065 290 V CB -0.732 31.119 31.823 0.046 0.000 0.681 290 V HN 0.555 nan 8.190 nan 0.000 0.462 291 E N 0.516 120.650 120.200 -0.111 0.000 2.072 291 E HA -0.176 4.174 4.350 0.001 0.000 0.191 291 E C 2.363 178.938 176.600 -0.042 0.000 0.985 291 E CA 1.253 57.603 56.400 -0.083 0.000 0.801 291 E CB -0.292 29.389 29.700 -0.032 0.000 0.750 291 E HN 0.594 nan 8.360 nan 0.000 0.452 292 A N 1.148 123.951 122.820 -0.029 0.000 1.902 292 A HA -0.156 4.164 4.320 0.001 0.000 0.217 292 A C 2.516 180.093 177.584 -0.010 0.000 1.181 292 A CA 1.180 53.217 52.037 -0.000 0.000 0.623 292 A CB -0.745 18.232 19.000 -0.038 0.000 0.818 292 A HN 0.119 nan 8.150 nan 0.000 0.443 293 V N 0.208 120.085 119.914 -0.062 0.000 2.453 293 V HA -0.291 3.829 4.120 0.001 0.000 0.252 293 V C 2.681 178.745 176.094 -0.050 0.000 1.068 293 V CA 2.111 64.370 62.300 -0.068 0.000 1.070 293 V CB -0.719 31.047 31.823 -0.094 0.000 0.664 293 V HN 0.567 nan 8.190 nan 0.000 0.461 294 Q N -0.351 119.415 119.800 -0.056 0.000 2.172 294 Q HA -0.149 4.191 4.340 0.001 0.000 0.200 294 Q C 2.208 178.160 176.000 -0.079 0.000 0.964 294 Q CA 1.227 56.993 55.803 -0.063 0.000 0.855 294 Q CB -0.185 28.512 28.738 -0.068 0.000 0.918 294 Q HN 0.736 nan 8.270 nan 0.000 0.444 295 E N 0.326 120.479 120.200 -0.078 0.000 2.106 295 E HA -0.097 4.254 4.350 0.001 0.000 0.192 295 E C 2.038 178.527 176.600 -0.185 0.000 0.984 295 E CA 0.685 56.976 56.400 -0.182 0.000 0.806 295 E CB -0.023 29.610 29.700 -0.111 0.000 0.750 295 E HN 0.311 nan 8.360 nan 0.000 0.458 296 I N 0.798 121.382 120.570 0.024 0.000 2.286 296 I HA -0.193 3.978 4.170 0.001 0.000 0.245 296 I C 2.301 178.434 176.117 0.027 0.000 1.104 296 I CA 0.962 62.332 61.300 0.116 0.000 1.397 296 I CB -0.298 37.764 38.000 0.103 0.000 1.072 296 I HN 0.054 nan 8.210 nan 0.000 0.417 297 T N 0.074 114.612 114.554 -0.027 0.000 2.759 297 T HA -0.257 4.094 4.350 0.001 0.000 0.269 297 T C 1.785 176.436 174.700 -0.081 0.000 1.042 297 T CA 1.659 63.728 62.100 -0.051 0.000 1.140 297 T CB -0.251 68.598 68.868 -0.031 0.000 0.864 297 T HN 0.452 nan 8.240 nan 0.000 0.455 298 E N -0.489 119.661 120.200 -0.083 0.000 2.158 298 E HA -0.119 4.231 4.350 0.001 0.000 0.191 298 E C 1.936 178.470 176.600 -0.110 0.000 0.982 298 E CA 0.510 56.852 56.400 -0.097 0.000 0.823 298 E CB -0.137 29.493 29.700 -0.118 0.000 0.766 298 E HN 0.612 nan 8.360 nan 0.000 0.468 299 Y N 0.806 120.968 120.300 -0.230 0.000 2.220 299 Y HA -0.058 4.493 4.550 0.001 0.000 0.291 299 Y C 2.071 177.835 175.900 -0.227 0.000 1.129 299 Y CA 1.475 59.452 58.100 -0.204 0.000 1.161 299 Y CB -0.550 37.832 38.460 -0.131 0.000 0.997 299 Y HN 0.125 nan 8.280 nan 0.000 0.522 300 A N 0.735 123.349 122.820 -0.342 0.000 1.883 300 A HA -0.251 4.070 4.320 0.001 0.000 0.217 300 A C 2.173 179.270 177.584 -0.813 0.000 1.186 300 A CA 2.152 53.732 52.037 -0.762 0.000 0.624 300 A CB -0.657 17.760 19.000 -0.971 0.000 0.822 300 A HN 0.524 nan 8.150 nan 0.000 0.444 301 K N -0.079 120.066 120.400 -0.425 0.000 2.442 301 K HA -0.084 4.237 4.320 0.001 0.000 0.199 301 K C 1.954 178.490 176.600 -0.107 0.000 1.044 301 K CA 1.135 57.356 56.287 -0.110 0.000 0.941 301 K CB -0.141 32.355 32.500 -0.008 0.000 0.759 301 K HN 0.487 nan 8.250 nan 0.000 0.472 302 S N 0.584 116.127 115.700 -0.262 0.000 2.528 302 S HA 0.088 4.559 4.470 0.001 0.000 0.219 302 S C 0.638 175.068 174.600 -0.283 0.000 0.985 302 S CA -0.307 57.748 58.200 -0.241 0.000 0.914 302 S CB 0.045 63.032 63.200 -0.354 0.000 0.776 302 S HN 0.097 nan 8.310 nan 0.000 0.526 303 I N 3.162 123.548 120.570 -0.307 0.000 2.416 303 I HA 0.256 4.427 4.170 0.001 0.000 0.288 303 I C -2.359 173.772 176.117 0.023 0.000 1.051 303 I CA -2.450 58.738 61.300 -0.187 0.000 1.375 303 I CB 0.905 38.785 38.000 -0.200 0.000 1.407 303 I HN 0.053 nan 8.210 nan 0.000 0.516 304 P HA 0.013 nan 4.420 nan 0.000 0.258 304 P C 0.809 178.169 177.300 0.099 0.000 1.187 304 P CA 0.810 63.970 63.100 0.101 0.000 0.767 304 P CB 0.454 32.219 31.700 0.107 0.000 0.770 305 G N 2.878 111.736 108.800 0.097 0.000 2.254 305 G HA2 -0.365 3.596 3.960 0.001 0.000 0.225 305 G HA3 -0.365 3.596 3.960 0.001 0.000 0.225 305 G C 0.875 175.818 174.900 0.073 0.000 1.003 305 G CA 0.096 45.239 45.100 0.071 0.000 0.622 305 G HN 0.463 nan 8.290 nan 0.000 0.507 306 F N 2.377 122.322 119.950 -0.009 0.000 2.043 306 F HA -0.127 4.400 4.527 0.000 0.000 0.297 306 F C 2.850 178.644 175.800 -0.009 0.000 1.121 306 F CA 3.671 61.663 58.000 -0.013 0.000 1.199 306 F CB -0.419 38.562 39.000 -0.033 0.000 0.968 306 F HN 0.519 nan 8.300 nan 0.000 0.478 307 V N -1.810 118.170 119.914 0.110 0.000 3.078 307 V HA -0.194 3.926 4.120 0.001 0.000 0.265 307 V C 1.327 177.391 176.094 -0.051 0.000 1.122 307 V CA 2.169 64.484 62.300 0.025 0.000 1.141 307 V CB -1.433 30.446 31.823 0.094 0.000 0.735 307 V HN 0.474 nan 8.190 nan 0.000 0.498 308 N N 0.081 118.749 118.700 -0.054 0.000 2.422 308 N HA 0.283 5.024 4.740 0.001 0.000 0.181 308 N C 0.370 175.828 175.510 -0.087 0.000 1.080 308 N CA -0.139 52.881 53.050 -0.050 0.000 0.893 308 N CB 0.064 38.538 38.487 -0.021 0.000 0.973 308 N HN 0.447 nan 8.380 nan 0.000 0.456 309 L N 0.843 121.971 121.223 -0.158 0.000 2.453 309 L HA 0.074 4.414 4.340 0.001 0.000 0.261 309 L C 0.674 177.452 176.870 -0.153 0.000 1.179 309 L CA -0.625 54.113 54.840 -0.170 0.000 0.813 309 L CB 0.322 42.223 42.059 -0.263 0.000 1.110 309 L HN 0.133 nan 8.230 nan 0.000 0.466 310 D N 1.362 121.696 120.400 -0.111 0.000 2.581 310 D HA -0.102 4.538 4.640 0.001 0.000 0.238 310 D C 0.915 177.154 176.300 -0.102 0.000 1.145 310 D CA 0.083 54.033 54.000 -0.083 0.000 0.866 310 D CB 0.911 41.675 40.800 -0.059 0.000 1.151 310 D HN 0.320 nan 8.370 nan 0.000 0.500 311 L N 5.032 126.207 121.223 -0.079 0.000 2.051 311 L HA -0.265 4.076 4.340 0.001 0.000 0.214 311 L C 2.244 179.082 176.870 -0.054 0.000 1.076 311 L CA 1.466 56.264 54.840 -0.071 0.000 0.758 311 L CB -0.648 41.387 42.059 -0.040 0.000 0.890 311 L HN 0.530 nan 8.230 nan 0.000 0.433 312 N N -0.480 118.199 118.700 -0.036 0.000 2.104 312 N HA -0.187 4.553 4.740 0.001 0.000 0.190 312 N C 1.450 176.952 175.510 -0.012 0.000 1.024 312 N CA 1.539 54.580 53.050 -0.015 0.000 0.853 312 N CB -0.302 38.181 38.487 -0.007 0.000 1.008 312 N HN 0.402 nan 8.380 nan 0.000 0.424 313 D N 1.027 121.404 120.400 -0.039 0.000 2.178 313 D HA -0.093 4.548 4.640 0.001 0.000 0.202 313 D C 1.939 178.208 176.300 -0.051 0.000 0.974 313 D CA 0.668 54.646 54.000 -0.036 0.000 0.841 313 D CB -0.147 40.616 40.800 -0.062 0.000 0.953 313 D HN 0.376 nan 8.370 nan 0.000 0.478 314 Q N 0.149 119.870 119.800 -0.132 0.000 2.061 314 Q HA -0.112 4.228 4.340 0.001 0.000 0.204 314 Q C 2.340 178.384 176.000 0.073 0.000 0.984 314 Q CA 0.951 56.657 55.803 -0.161 0.000 0.846 314 Q CB 0.067 28.651 28.738 -0.256 0.000 0.902 314 Q HN 0.146 nan 8.270 nan 0.000 0.421 315 V N 0.259 120.201 119.914 0.047 0.000 2.295 315 V HA -0.261 3.860 4.120 0.001 0.000 0.246 315 V C 2.198 178.345 176.094 0.089 0.000 1.049 315 V CA 2.140 64.479 62.300 0.066 0.000 1.024 315 V CB -0.822 31.021 31.823 0.033 0.000 0.648 315 V HN 0.439 nan 8.190 nan 0.000 0.447 316 T N 0.560 115.176 114.554 0.104 0.000 2.684 316 T HA -0.176 4.175 4.350 0.001 0.000 0.267 316 T C 1.876 176.734 174.700 0.262 0.000 1.036 316 T CA 1.659 63.875 62.100 0.194 0.000 1.148 316 T CB -0.329 68.641 68.868 0.170 0.000 0.863 316 T HN 0.296 nan 8.240 nan 0.000 0.436 317 L N 0.062 121.403 121.223 0.196 0.000 2.083 317 L HA -0.068 4.273 4.340 0.001 0.000 0.209 317 L C 2.378 179.377 176.870 0.216 0.000 1.083 317 L CA 0.685 55.659 54.840 0.223 0.000 0.752 317 L CB -0.453 41.758 42.059 0.254 0.000 0.899 317 L HN 0.229 nan 8.230 nan 0.000 0.433 318 L N 0.034 121.373 121.223 0.194 0.000 2.095 318 L HA -0.142 4.198 4.340 0.001 0.000 0.204 318 L C 2.514 179.414 176.870 0.050 0.000 1.080 318 L CA 1.570 56.481 54.840 0.118 0.000 0.759 318 L CB -0.882 41.245 42.059 0.114 0.000 0.914 318 L HN 0.185 nan 8.230 nan 0.000 0.439 319 K N -1.275 119.137 120.400 0.020 0.000 2.063 319 K HA -0.235 4.086 4.320 0.001 0.000 0.208 319 K C 1.980 178.467 176.600 -0.189 0.000 1.048 319 K CA 1.917 58.130 56.287 -0.123 0.000 0.928 319 K CB -0.216 32.141 32.500 -0.238 0.000 0.713 319 K HN 0.275 nan 8.250 nan 0.000 0.442 320 Y N -1.142 119.194 120.300 0.061 0.000 2.510 320 Y HA 0.163 4.714 4.550 0.001 0.000 0.273 320 Y C 2.189 178.119 175.900 0.050 0.000 1.119 320 Y CA 0.587 58.723 58.100 0.061 0.000 1.286 320 Y CB 0.452 38.938 38.460 0.043 0.000 1.061 320 Y HN 0.198 nan 8.280 nan 0.000 0.542 321 G N -1.176 107.717 108.800 0.154 0.000 2.744 321 G HA2 -0.060 3.900 3.960 0.001 0.000 0.211 321 G HA3 -0.060 3.900 3.960 0.001 0.000 0.211 321 G C 1.612 176.512 174.900 -0.000 0.000 1.146 321 G CA 0.396 45.541 45.100 0.075 0.000 0.787 321 G HN 0.200 nan 8.290 nan 0.000 0.534 322 V N 0.793 120.691 119.914 -0.026 0.000 2.287 322 V HA -0.220 3.901 4.120 0.001 0.000 0.248 322 V C 2.506 178.453 176.094 -0.246 0.000 1.053 322 V CA 2.253 64.473 62.300 -0.135 0.000 1.027 322 V CB -0.593 31.127 31.823 -0.173 0.000 0.646 322 V HN 0.481 nan 8.190 nan 0.000 0.447 323 H N -0.221 118.727 119.070 -0.203 0.000 2.387 323 H HA -0.129 4.428 4.556 0.001 0.000 0.299 323 H C 2.343 177.425 175.328 -0.410 0.000 1.090 323 H CA 1.772 57.598 56.048 -0.371 0.000 1.332 323 H CB 0.002 29.629 29.762 -0.225 0.000 1.386 323 H HN 0.515 nan 8.280 nan 0.000 0.516 324 E N -0.043 120.105 120.200 -0.087 0.000 2.110 324 E HA -0.134 4.217 4.350 0.001 0.000 0.193 324 E C 1.733 178.226 176.600 -0.178 0.000 0.988 324 E CA 0.837 57.174 56.400 -0.106 0.000 0.804 324 E CB 0.130 29.791 29.700 -0.064 0.000 0.745 324 E HN 0.392 nan 8.360 nan 0.000 0.458 325 I N 0.925 121.379 120.570 -0.192 0.000 2.286 325 I HA -0.215 3.956 4.170 0.001 0.000 0.245 325 I C 2.366 178.333 176.117 -0.249 0.000 1.104 325 I CA 1.140 62.321 61.300 -0.198 0.000 1.397 325 I CB -0.906 37.003 38.000 -0.151 0.000 1.072 325 I HN 0.161 nan 8.210 nan 0.000 0.417 326 I N 0.105 120.464 120.570 -0.352 0.000 2.127 326 I HA -0.358 3.812 4.170 0.001 0.000 0.241 326 I C 2.626 178.526 176.117 -0.362 0.000 1.075 326 I CA 1.745 62.793 61.300 -0.420 0.000 1.334 326 I CB -0.538 37.097 38.000 -0.607 0.000 1.040 326 I HN 0.109 nan 8.210 nan 0.000 0.405 327 Y N 0.788 120.967 120.300 -0.201 0.000 2.352 327 Y HA -0.171 4.380 4.550 0.001 0.000 0.292 327 Y C 2.829 178.633 175.900 -0.159 0.000 1.136 327 Y CA 0.975 58.944 58.100 -0.219 0.000 1.227 327 Y CB -1.601 36.660 38.460 -0.332 0.000 0.991 327 Y HN 0.147 nan 8.280 nan 0.000 0.545 328 T N 0.001 114.519 114.554 -0.060 0.000 2.674 328 T HA -0.218 4.133 4.350 0.001 0.000 0.265 328 T C 2.020 176.695 174.700 -0.042 0.000 1.039 328 T CA 1.743 63.792 62.100 -0.085 0.000 1.150 328 T CB -0.341 68.503 68.868 -0.040 0.000 0.864 328 T HN 0.278 nan 8.240 nan 0.000 0.427 329 M N 0.404 119.956 119.600 -0.079 0.000 2.296 329 M HA 0.090 4.570 4.480 0.001 0.000 0.265 329 M C 2.226 178.495 176.300 -0.052 0.000 1.064 329 M CA 0.896 56.143 55.300 -0.089 0.000 1.109 329 M CB -0.397 32.053 32.600 -0.250 0.000 1.396 329 M HN 0.181 nan 8.290 nan 0.000 0.430 330 L N 0.045 121.242 121.223 -0.043 0.000 2.191 330 L HA -0.176 4.164 4.340 0.001 0.000 0.212 330 L C 2.575 179.438 176.870 -0.011 0.000 1.103 330 L CA 0.992 55.815 54.840 -0.029 0.000 0.769 330 L CB -0.394 41.666 42.059 0.002 0.000 0.908 330 L HN 0.285 nan 8.230 nan 0.000 0.438 331 A N -1.296 121.545 122.820 0.035 0.000 1.969 331 A HA -0.158 4.163 4.320 0.001 0.000 0.218 331 A C 2.374 180.013 177.584 0.092 0.000 1.169 331 A CA 1.649 53.728 52.037 0.071 0.000 0.635 331 A CB -0.378 18.695 19.000 0.122 0.000 0.810 331 A HN 0.417 nan 8.150 nan 0.000 0.445 332 S N -0.174 115.581 115.700 0.092 0.000 2.419 332 S HA -0.042 4.428 4.470 0.001 0.000 0.233 332 S C 1.398 176.044 174.600 0.078 0.000 1.016 332 S CA 1.233 59.491 58.200 0.096 0.000 0.974 332 S CB -0.297 62.955 63.200 0.086 0.000 0.786 332 S HN 0.549 nan 8.310 nan 0.000 0.492 333 L N -0.005 121.249 121.223 0.052 0.000 2.607 333 L HA 0.321 4.662 4.340 0.001 0.000 0.228 333 L C 0.165 177.080 176.870 0.075 0.000 1.123 333 L CA 0.071 54.946 54.840 0.059 0.000 0.890 333 L CB -0.249 41.825 42.059 0.025 0.000 1.103 333 L HN 0.233 nan 8.230 nan 0.000 0.468 334 M N 0.239 119.880 119.600 0.069 0.000 2.598 334 M HA 0.355 4.835 4.480 0.001 0.000 0.317 334 M C -0.660 175.745 176.300 0.175 0.000 1.179 334 M CA -0.545 54.818 55.300 0.105 0.000 0.936 334 M CB 2.146 34.725 32.600 -0.034 0.000 1.713 334 M HN 0.029 nan 8.290 nan 0.000 0.460 335 N N -0.214 118.648 118.700 0.270 0.000 3.102 335 N HA 0.381 5.121 4.740 0.001 0.000 0.299 335 N C -0.420 175.260 175.510 0.282 0.000 1.482 335 N CA -1.099 52.088 53.050 0.229 0.000 0.785 335 N CB 0.525 39.133 38.487 0.202 0.000 1.680 335 N HN 0.591 nan 8.380 nan 0.000 0.594 336 K N -1.689 118.822 120.400 0.186 0.000 2.442 336 K HA 0.028 4.348 4.320 0.001 0.000 0.198 336 K C -0.359 176.284 176.600 0.071 0.000 1.042 336 K CA 1.250 57.621 56.287 0.140 0.000 0.958 336 K CB -0.125 32.419 32.500 0.074 0.000 0.766 336 K HN 0.427 nan 8.250 nan 0.000 0.474 337 D N 0.342 120.829 120.400 0.144 0.000 2.417 337 D HA 0.156 4.796 4.640 0.001 0.000 0.207 337 D C 0.617 177.059 176.300 0.236 0.000 1.075 337 D CA 0.670 54.747 54.000 0.129 0.000 0.851 337 D CB 1.210 42.105 40.800 0.158 0.000 0.976 337 D HN 0.413 nan 8.370 nan 0.000 0.505 338 G N 0.006 109.039 108.800 0.389 0.000 2.320 338 G HA2 0.283 4.244 3.960 0.001 0.000 0.297 338 G HA3 0.283 4.244 3.960 0.001 0.000 0.297 338 G C -2.090 172.930 174.900 0.201 0.000 1.344 338 G CA -0.464 44.798 45.100 0.271 0.000 0.851 338 G HN 0.029 nan 8.290 nan 0.000 0.567 339 V N 0.587 120.389 119.914 -0.185 0.000 2.628 339 V HA 0.761 4.882 4.120 0.001 0.000 0.306 339 V C 0.239 176.148 176.094 -0.307 0.000 1.045 339 V CA -0.957 61.248 62.300 -0.158 0.000 0.905 339 V CB 1.345 33.083 31.823 -0.141 0.000 0.997 339 V HN 0.801 nan 8.190 nan 0.000 0.436 340 L N 5.686 126.886 121.223 -0.039 0.000 2.467 340 L HA 0.352 4.693 4.340 0.001 0.000 0.270 340 L C -0.381 176.485 176.870 -0.008 0.000 1.205 340 L CA 0.199 55.074 54.840 0.058 0.000 0.828 340 L CB 0.979 43.123 42.059 0.141 0.000 1.101 340 L HN 0.538 nan 8.230 nan 0.000 0.479 341 I N 0.469 121.053 120.570 0.023 0.000 3.042 341 I HA 0.231 4.401 4.170 0.001 0.000 0.310 341 I C 0.155 176.287 176.117 0.025 0.000 1.117 341 I CA -0.303 60.991 61.300 -0.010 0.000 1.003 341 I CB 1.971 39.941 38.000 -0.051 0.000 1.228 341 I HN 0.604 nan 8.210 nan 0.000 0.443 342 S N 3.245 118.947 115.700 0.002 0.000 3.310 342 S HA -0.190 4.281 4.470 0.001 0.000 0.381 342 S C 0.833 175.479 174.600 0.077 0.000 0.908 342 S CA 1.280 59.514 58.200 0.057 0.000 1.333 342 S CB -1.062 62.177 63.200 0.065 0.000 0.931 342 S HN 0.964 nan 8.310 nan 0.000 0.570 343 E N 0.835 121.080 120.200 0.075 0.000 3.146 343 E HA -0.259 4.092 4.350 0.001 0.000 0.277 343 E C 1.093 177.737 176.600 0.072 0.000 1.003 343 E CA 2.664 59.107 56.400 0.071 0.000 0.861 343 E CB -1.494 28.250 29.700 0.074 0.000 1.436 343 E HN 2.268 nan 8.360 nan 0.000 0.455 344 G N -1.745 107.103 108.800 0.079 0.000 2.176 344 G HA2 -0.336 3.625 3.960 0.001 0.000 0.232 344 G HA3 -0.336 3.625 3.960 0.001 0.000 0.232 344 G C 0.718 175.686 174.900 0.113 0.000 0.986 344 G CA 0.365 45.524 45.100 0.099 0.000 0.643 344 G HN 0.268 nan 8.290 nan 0.000 0.522 345 Q N 0.172 120.035 119.800 0.104 0.000 2.224 345 Q HA 0.175 4.515 4.340 0.001 0.000 0.203 345 Q C 1.555 177.650 176.000 0.158 0.000 0.970 345 Q CA 1.628 57.498 55.803 0.112 0.000 0.865 345 Q CB -0.016 28.775 28.738 0.088 0.000 0.922 345 Q HN 0.914 nan 8.270 nan 0.000 0.445 346 G N -0.979 107.924 108.800 0.170 0.000 3.015 346 G HA2 0.565 4.525 3.960 0.001 0.000 0.281 346 G HA3 0.565 4.525 3.960 0.001 0.000 0.281 346 G C -1.798 173.265 174.900 0.273 0.000 1.386 346 G CA -0.590 44.654 45.100 0.240 0.000 0.959 346 G HN 0.078 nan 8.290 nan 0.000 0.522 347 F N -0.055 119.966 119.950 0.118 0.000 2.588 347 F HA 0.676 5.204 4.527 0.001 0.000 0.314 347 F C -0.708 175.161 175.800 0.115 0.000 1.134 347 F CA -0.950 57.112 58.000 0.103 0.000 0.961 347 F CB 2.270 41.322 39.000 0.087 0.000 1.239 347 F HN 0.412 nan 8.300 nan 0.000 0.448 348 M N 6.791 126.117 119.600 -0.456 0.000 2.072 348 M HA 0.271 4.752 4.480 0.001 0.000 0.331 348 M C -0.119 176.010 176.300 -0.285 0.000 1.004 348 M CA -0.592 54.613 55.300 -0.159 0.000 0.952 348 M CB 1.196 33.781 32.600 -0.026 0.000 1.511 348 M HN 0.848 nan 8.290 nan 0.000 0.422 349 T N 0.885 115.493 114.554 0.091 0.000 2.788 349 T HA 0.019 4.369 4.350 0.001 0.000 0.333 349 T C 0.882 175.632 174.700 0.083 0.000 1.090 349 T CA 0.026 62.256 62.100 0.218 0.000 1.094 349 T CB 0.725 69.780 68.868 0.311 0.000 0.999 349 T HN 0.907 nan 8.240 nan 0.000 0.549 350 R N 0.184 120.664 120.500 -0.033 0.000 2.240 350 R HA -0.027 4.314 4.340 0.001 0.000 0.203 350 R C 2.198 178.415 176.300 -0.139 0.000 1.011 350 R CA 0.601 56.516 56.100 -0.308 0.000 1.007 350 R CB -0.106 29.753 30.300 -0.735 0.000 0.911 350 R HN 0.861 nan 8.270 nan 0.000 0.468 351 E N 0.494 120.698 120.200 0.007 0.000 2.016 351 E HA -0.199 4.151 4.350 0.001 0.000 0.190 351 E C 1.571 178.251 176.600 0.134 0.000 0.985 351 E CA 1.003 57.438 56.400 0.059 0.000 0.802 351 E CB -0.425 29.333 29.700 0.097 0.000 0.762 351 E HN 0.270 nan 8.360 nan 0.000 0.448 352 F N 2.088 122.059 119.950 0.036 0.000 2.091 352 F HA -0.209 4.319 4.527 0.001 0.000 0.299 352 F C 2.267 178.092 175.800 0.042 0.000 1.103 352 F CA 1.458 59.482 58.000 0.039 0.000 1.228 352 F CB -0.723 38.299 39.000 0.036 0.000 0.984 352 F HN 0.024 nan 8.300 nan 0.000 0.477 353 L N 0.030 121.183 121.223 -0.116 0.000 2.079 353 L HA -0.244 4.097 4.340 0.001 0.000 0.210 353 L C 2.501 179.319 176.870 -0.087 0.000 1.081 353 L CA 1.772 56.505 54.840 -0.177 0.000 0.752 353 L CB -0.659 41.416 42.059 0.026 0.000 0.896 353 L HN 0.116 nan 8.230 nan 0.000 0.433 354 K N -0.189 120.190 120.400 -0.036 0.000 2.486 354 K HA -0.053 4.267 4.320 0.001 0.000 0.194 354 K C 1.534 178.131 176.600 -0.004 0.000 1.033 354 K CA 0.903 57.184 56.287 -0.009 0.000 1.004 354 K CB 0.189 32.679 32.500 -0.016 0.000 0.798 354 K HN 0.292 nan 8.250 nan 0.000 0.495 355 S N -0.213 115.476 115.700 -0.017 0.000 2.574 355 S HA 0.234 4.704 4.470 0.001 0.000 0.242 355 S C 0.479 175.065 174.600 -0.023 0.000 0.982 355 S CA -0.715 57.493 58.200 0.013 0.000 0.977 355 S CB -0.092 63.158 63.200 0.085 0.000 0.814 355 S HN 0.049 nan 8.310 nan 0.000 0.464 356 L N 1.083 122.261 121.223 -0.074 0.000 2.567 356 L HA 0.470 4.811 4.340 0.001 0.000 0.238 356 L C 1.284 178.172 176.870 0.029 0.000 1.168 356 L CA -1.277 53.521 54.840 -0.071 0.000 0.817 356 L CB 0.266 42.255 42.059 -0.116 0.000 1.409 356 L HN 0.228 nan 8.230 nan 0.000 0.502 357 R N -0.078 120.473 120.500 0.084 0.000 2.862 357 R HA -0.145 4.195 4.340 0.001 0.000 0.267 357 R C 0.947 177.303 176.300 0.093 0.000 0.995 357 R CA 0.063 56.246 56.100 0.137 0.000 1.140 357 R CB 0.416 30.898 30.300 0.305 0.000 1.031 357 R HN 0.394 nan 8.270 nan 0.000 0.459 358 K N 2.106 122.526 120.400 0.032 0.000 2.020 358 K HA -0.139 4.181 4.320 0.001 0.000 0.212 358 K C -0.874 175.662 176.600 -0.106 0.000 1.050 358 K CA 2.198 58.467 56.287 -0.031 0.000 0.929 358 K CB -0.922 31.552 32.500 -0.043 0.000 0.714 358 K HN 0.544 nan 8.250 nan 0.000 0.443 359 P HA -0.048 nan 4.420 nan 0.000 0.218 359 P C 0.613 177.591 177.300 -0.537 0.000 1.152 359 P CA 1.006 63.812 63.100 -0.489 0.000 0.826 359 P CB 0.099 31.308 31.700 -0.818 0.000 0.790 360 F N -1.108 118.746 119.950 -0.159 0.000 2.811 360 F HA 0.234 4.762 4.527 0.001 0.000 0.301 360 F C 2.245 178.045 175.800 -0.001 0.000 1.151 360 F CA 0.580 58.501 58.000 -0.131 0.000 1.412 360 F CB -1.135 37.763 39.000 -0.171 0.000 1.113 360 F HN -0.078 nan 8.300 nan 0.000 0.579 361 G N 0.059 108.923 108.800 0.107 0.000 2.453 361 G HA2 -0.161 3.799 3.960 0.001 0.000 0.215 361 G HA3 -0.161 3.799 3.960 0.001 0.000 0.215 361 G C 0.940 175.893 174.900 0.089 0.000 1.147 361 G CA 0.679 45.827 45.100 0.080 0.000 0.802 361 G HN 0.383 nan 8.290 nan 0.000 0.535 362 D N -0.619 119.828 120.400 0.077 0.000 2.427 362 D HA 0.129 4.769 4.640 0.001 0.000 0.224 362 D C 1.214 177.596 176.300 0.136 0.000 1.157 362 D CA -0.807 53.238 54.000 0.075 0.000 0.828 362 D CB -0.169 40.647 40.800 0.026 0.000 0.974 362 D HN 0.202 nan 8.370 nan 0.000 0.498 363 F N 1.022 120.979 119.950 0.011 0.000 2.179 363 F HA 0.183 4.711 4.527 0.001 0.000 0.292 363 F C 1.691 177.536 175.800 0.075 0.000 1.089 363 F CA 0.854 58.874 58.000 0.033 0.000 1.295 363 F CB 0.165 39.211 39.000 0.077 0.000 1.041 363 F HN -0.142 nan 8.300 nan 0.000 0.487 364 M N -0.025 119.592 119.600 0.028 0.000 2.431 364 M HA 0.067 4.548 4.480 0.001 0.000 0.237 364 M C 1.477 177.855 176.300 0.130 0.000 1.130 364 M CA 0.382 55.646 55.300 -0.060 0.000 1.002 364 M CB -0.462 32.190 32.600 0.087 0.000 1.524 364 M HN 0.107 nan 8.290 nan 0.000 0.482 365 E N 0.999 121.280 120.200 0.136 0.000 2.076 365 E HA -0.034 4.316 4.350 0.001 0.000 0.190 365 E C -0.732 175.938 176.600 0.117 0.000 0.979 365 E CA 1.171 57.681 56.400 0.184 0.000 0.807 365 E CB -0.865 28.894 29.700 0.099 0.000 0.761 365 E HN 0.327 nan 8.360 nan 0.000 0.454 366 P HA -0.110 nan 4.420 nan 0.000 0.221 366 P C 0.973 178.252 177.300 -0.035 0.000 1.150 366 P CA 1.218 64.307 63.100 -0.018 0.000 0.800 366 P CB 0.011 31.665 31.700 -0.076 0.000 0.787 367 K N -1.393 118.928 120.400 -0.131 0.000 2.167 367 K HA -0.005 4.316 4.320 0.001 0.000 0.203 367 K C 2.067 178.618 176.600 -0.081 0.000 1.052 367 K CA 0.866 57.041 56.287 -0.185 0.000 0.956 367 K CB -0.469 31.792 32.500 -0.397 0.000 0.735 367 K HN 0.056 nan 8.250 nan 0.000 0.451 368 F N 2.452 122.399 119.950 -0.006 0.000 2.186 368 F HA -0.116 4.412 4.527 0.001 0.000 0.299 368 F C 2.108 177.931 175.800 0.039 0.000 1.090 368 F CA 1.347 59.359 58.000 0.021 0.000 1.307 368 F CB -0.087 38.919 39.000 0.010 0.000 1.019 368 F HN 0.068 nan 8.300 nan 0.000 0.489 369 E N -0.899 119.430 120.200 0.214 0.000 2.106 369 E HA -0.226 4.125 4.350 0.001 0.000 0.192 369 E C 2.056 178.737 176.600 0.135 0.000 0.984 369 E CA 1.220 57.709 56.400 0.148 0.000 0.806 369 E CB -0.463 29.306 29.700 0.115 0.000 0.750 369 E HN 0.404 nan 8.360 nan 0.000 0.458 370 F N 1.932 121.888 119.950 0.011 0.000 2.102 370 F HA -0.138 4.389 4.527 0.001 0.000 0.298 370 F C 2.265 178.107 175.800 0.069 0.000 1.105 370 F CA 1.371 59.378 58.000 0.012 0.000 1.239 370 F CB -0.435 38.525 39.000 -0.068 0.000 0.991 370 F HN -0.064 nan 8.300 nan 0.000 0.474 371 A N 0.132 122.944 122.820 -0.013 0.000 1.892 371 A HA -0.181 4.139 4.320 0.001 0.000 0.218 371 A C 2.328 179.899 177.584 -0.022 0.000 1.188 371 A CA 2.326 54.340 52.037 -0.038 0.000 0.631 371 A CB -1.486 17.529 19.000 0.025 0.000 0.822 371 A HN 0.302 nan 8.150 nan 0.000 0.447 372 V N 0.092 120.020 119.914 0.023 0.000 2.295 372 V HA -0.294 3.826 4.120 0.001 0.000 0.246 372 V C 2.485 178.559 176.094 -0.034 0.000 1.049 372 V CA 2.454 64.769 62.300 0.025 0.000 1.024 372 V CB -0.701 31.158 31.823 0.059 0.000 0.648 372 V HN 0.563 nan 8.190 nan 0.000 0.447 373 K N -0.898 119.461 120.400 -0.069 0.000 2.025 373 K HA -0.131 4.189 4.320 0.001 0.000 0.207 373 K C 2.142 178.644 176.600 -0.164 0.000 1.049 373 K CA 1.601 57.830 56.287 -0.098 0.000 0.933 373 K CB -0.376 32.079 32.500 -0.075 0.000 0.714 373 K HN 0.371 nan 8.250 nan 0.000 0.438 374 F N 3.139 122.818 119.950 -0.452 0.000 2.095 374 F HA -0.218 4.309 4.527 0.001 0.000 0.298 374 F C 1.735 177.371 175.800 -0.273 0.000 1.104 374 F CA 1.534 59.243 58.000 -0.486 0.000 1.232 374 F CB -0.229 38.274 39.000 -0.828 0.000 0.987 374 F HN 0.043 nan 8.300 nan 0.000 0.475 375 N N 0.527 119.157 118.700 -0.116 0.000 2.453 375 N HA -0.092 4.648 4.740 0.001 0.000 0.183 375 N C 1.854 177.267 175.510 -0.162 0.000 1.041 375 N CA 0.971 53.950 53.050 -0.119 0.000 0.900 375 N CB -0.581 37.905 38.487 -0.003 0.000 0.961 375 N HN 0.402 nan 8.380 nan 0.000 0.443 376 A N 0.739 123.458 122.820 -0.168 0.000 2.070 376 A HA -0.030 4.291 4.320 0.001 0.000 0.220 376 A C 2.158 179.626 177.584 -0.194 0.000 1.159 376 A CA 0.648 52.600 52.037 -0.143 0.000 0.656 376 A CB -0.489 18.440 19.000 -0.119 0.000 0.800 376 A HN 0.235 nan 8.150 nan 0.000 0.453 377 L N -1.037 120.002 121.223 -0.307 0.000 2.376 377 L HA -0.069 4.272 4.340 0.001 0.000 0.219 377 L C 0.331 177.003 176.870 -0.330 0.000 1.133 377 L CA 0.627 55.247 54.840 -0.366 0.000 0.816 377 L CB -0.613 41.107 42.059 -0.565 0.000 0.933 377 L HN 0.483 nan 8.230 nan 0.000 0.449 378 E N 0.373 120.424 120.200 -0.248 0.000 2.269 378 E HA -0.227 4.124 4.350 0.001 0.000 0.223 378 E C -0.485 176.033 176.600 -0.137 0.000 1.244 378 E CA -0.113 56.199 56.400 -0.146 0.000 0.713 378 E CB -1.085 28.569 29.700 -0.076 0.000 1.178 378 E HN 0.150 nan 8.360 nan 0.000 0.370 379 L N 1.126 122.223 121.223 -0.211 0.000 2.453 379 L HA 0.276 4.616 4.340 0.001 0.000 0.261 379 L C 0.844 177.719 176.870 0.007 0.000 1.179 379 L CA 0.213 54.969 54.840 -0.140 0.000 0.813 379 L CB 0.521 42.446 42.059 -0.224 0.000 1.110 379 L HN 0.188 nan 8.230 nan 0.000 0.466 380 D N -1.688 118.753 120.400 0.069 0.000 2.467 380 D HA 0.216 4.857 4.640 0.001 0.000 0.245 380 D C 0.341 176.666 176.300 0.042 0.000 1.038 380 D CA -0.569 53.468 54.000 0.061 0.000 1.038 380 D CB 0.613 41.440 40.800 0.044 0.000 1.278 380 D HN 0.429 nan 8.370 nan 0.000 0.564 381 D N -0.219 120.229 120.400 0.081 0.000 2.149 381 D HA -0.238 4.403 4.640 0.001 0.000 0.194 381 D C 1.889 178.140 176.300 -0.081 0.000 1.001 381 D CA 2.330 56.350 54.000 0.033 0.000 0.849 381 D CB -0.220 40.787 40.800 0.344 0.000 0.939 381 D HN 0.540 nan 8.370 nan 0.000 0.449 382 S N 0.781 116.458 115.700 -0.038 0.000 2.419 382 S HA -0.161 4.310 4.470 0.001 0.000 0.233 382 S C 1.474 176.048 174.600 -0.042 0.000 1.016 382 S CA 1.048 59.174 58.200 -0.123 0.000 0.974 382 S CB -0.023 62.931 63.200 -0.410 0.000 0.786 382 S HN 0.114 nan 8.310 nan 0.000 0.492 383 D N 1.985 122.376 120.400 -0.015 0.000 2.110 383 D HA 0.079 4.719 4.640 0.001 0.000 0.202 383 D C 2.092 178.434 176.300 0.070 0.000 0.975 383 D CA 0.946 54.970 54.000 0.040 0.000 0.839 383 D CB -0.485 40.344 40.800 0.048 0.000 0.996 383 D HN 0.364 nan 8.370 nan 0.000 0.464 384 L N 1.179 122.419 121.223 0.028 0.000 2.079 384 L HA -0.201 4.140 4.340 0.001 0.000 0.210 384 L C 2.618 179.502 176.870 0.023 0.000 1.081 384 L CA 1.083 55.988 54.840 0.107 0.000 0.752 384 L CB -0.499 41.597 42.059 0.063 0.000 0.896 384 L HN -0.030 nan 8.230 nan 0.000 0.433 385 A N 0.786 123.470 122.820 -0.228 0.000 1.873 385 A HA -0.240 4.080 4.320 0.001 0.000 0.218 385 A C 2.186 179.881 177.584 0.185 0.000 1.193 385 A CA 2.113 54.089 52.037 -0.103 0.000 0.629 385 A CB -0.780 18.189 19.000 -0.053 0.000 0.826 385 A HN 0.397 nan 8.150 nan 0.000 0.447 386 I N -2.012 118.665 120.570 0.177 0.000 2.202 386 I HA -0.196 3.974 4.170 0.001 0.000 0.242 386 I C 2.392 178.665 176.117 0.259 0.000 1.091 386 I CA 1.550 62.975 61.300 0.209 0.000 1.368 386 I CB -0.552 37.552 38.000 0.174 0.000 1.058 386 I HN 0.401 nan 8.210 nan 0.000 0.410 387 F N 2.362 122.387 119.950 0.126 0.000 2.091 387 F HA -0.245 4.282 4.527 0.000 0.000 0.299 387 F C 2.281 178.166 175.800 0.141 0.000 1.103 387 F CA 1.560 59.645 58.000 0.142 0.000 1.228 387 F CB -0.530 38.559 39.000 0.149 0.000 0.984 387 F HN -0.084 nan 8.300 nan 0.000 0.477 388 I N 0.153 120.705 120.570 -0.029 0.000 2.361 388 I HA -0.303 3.867 4.170 0.001 0.000 0.251 388 I C 2.601 178.724 176.117 0.009 0.000 1.133 388 I CA 1.158 62.382 61.300 -0.126 0.000 1.413 388 I CB -0.910 37.090 38.000 -0.000 0.000 1.073 388 I HN 0.269 nan 8.210 nan 0.000 0.424 389 A N 0.231 123.136 122.820 0.143 0.000 1.929 389 A HA -0.087 4.234 4.320 0.001 0.000 0.216 389 A C 2.443 180.066 177.584 0.066 0.000 1.176 389 A CA 1.082 53.195 52.037 0.127 0.000 0.628 389 A CB -0.783 18.298 19.000 0.135 0.000 0.816 389 A HN 0.194 nan 8.150 nan 0.000 0.444 390 V N 0.628 120.583 119.914 0.069 0.000 2.287 390 V HA -0.317 3.803 4.120 0.001 0.000 0.248 390 V C 2.446 178.547 176.094 0.012 0.000 1.053 390 V CA 2.225 64.570 62.300 0.075 0.000 1.027 390 V CB -0.669 31.240 31.823 0.143 0.000 0.646 390 V HN 0.594 nan 8.190 nan 0.000 0.447 391 I N -0.372 120.137 120.570 -0.101 0.000 2.151 391 I HA -0.328 3.842 4.170 0.001 0.000 0.243 391 I C 2.265 178.368 176.117 -0.023 0.000 1.080 391 I CA 2.081 63.308 61.300 -0.122 0.000 1.339 391 I CB -0.423 37.415 38.000 -0.269 0.000 1.039 391 I HN 0.279 nan 8.210 nan 0.000 0.409 392 I N 0.135 120.707 120.570 0.004 0.000 2.252 392 I HA -0.228 3.943 4.170 0.001 0.000 0.245 392 I C 1.303 177.490 176.117 0.117 0.000 1.102 392 I CA 0.837 62.173 61.300 0.060 0.000 1.385 392 I CB -0.207 37.810 38.000 0.028 0.000 1.064 392 I HN 0.175 nan 8.210 nan 0.000 0.414 393 L N 1.604 122.891 121.223 0.108 0.000 2.919 393 L HA 0.128 4.468 4.340 0.001 0.000 0.242 393 L C 1.401 178.320 176.870 0.082 0.000 1.366 393 L CA 0.533 55.446 54.840 0.122 0.000 1.212 393 L CB -1.410 40.721 42.059 0.120 0.000 1.604 393 L HN 0.174 nan 8.230 nan 0.000 0.433 394 S N 0.753 116.494 115.700 0.069 0.000 2.227 394 S HA 0.233 4.703 4.470 0.001 0.000 0.173 394 S C 1.511 176.133 174.600 0.036 0.000 1.372 394 S CA 1.110 59.336 58.200 0.044 0.000 2.325 394 S CB 0.095 63.313 63.200 0.030 0.000 0.475 394 S HN 0.633 nan 8.310 nan 0.000 0.351 395 G N 0.508 109.317 108.800 0.016 0.000 3.254 395 G HA2 -0.096 3.864 3.960 0.001 0.000 0.219 395 G HA3 -0.096 3.864 3.960 0.001 0.000 0.219 395 G C 0.028 174.919 174.900 -0.016 0.000 0.964 395 G CA 0.595 45.699 45.100 0.006 0.000 0.823 395 G HN 0.568 nan 8.290 nan 0.000 0.579 396 D N 0.424 120.807 120.400 -0.029 0.000 2.402 396 D HA 0.228 4.868 4.640 0.001 0.000 0.216 396 D C 0.790 177.025 176.300 -0.108 0.000 1.128 396 D CA -0.435 53.534 54.000 -0.053 0.000 0.833 396 D CB 0.139 40.915 40.800 -0.040 0.000 0.971 396 D HN 0.092 nan 8.370 nan 0.000 0.503 397 R N 2.186 122.611 120.500 -0.124 0.000 2.590 397 R HA 0.277 4.617 4.340 0.001 0.000 0.274 397 R C -2.100 174.030 176.300 -0.283 0.000 1.061 397 R CA -1.649 54.287 56.100 -0.273 0.000 1.081 397 R CB -0.560 29.621 30.300 -0.197 0.000 0.984 397 R HN 0.210 nan 8.270 nan 0.000 0.448 398 P HA 0.111 nan 4.420 nan 0.000 0.275 398 P C 0.425 177.651 177.300 -0.123 0.000 1.227 398 P CA 0.104 63.056 63.100 -0.247 0.000 0.781 398 P CB 0.875 32.426 31.700 -0.249 0.000 0.906 399 G N 1.745 110.517 108.800 -0.046 0.000 2.175 399 G HA2 -0.215 3.746 3.960 0.001 0.000 0.244 399 G HA3 -0.215 3.746 3.960 0.001 0.000 0.244 399 G C 0.134 175.037 174.900 0.005 0.000 0.982 399 G CA -0.277 44.826 45.100 0.005 0.000 0.641 399 G HN 0.468 nan 8.290 nan 0.000 0.527 400 L N 0.281 121.497 121.223 -0.012 0.000 2.506 400 L HA 0.247 4.588 4.340 0.001 0.000 0.281 400 L C 1.982 178.847 176.870 -0.009 0.000 1.228 400 L CA 0.065 54.900 54.840 -0.008 0.000 0.850 400 L CB 0.481 42.531 42.059 -0.016 0.000 1.110 400 L HN 0.133 nan 8.230 nan 0.000 0.496 401 L N 1.296 122.512 121.223 -0.011 0.000 2.470 401 L HA 0.159 4.500 4.340 0.001 0.000 0.219 401 L C 0.452 177.314 176.870 -0.014 0.000 1.071 401 L CA 0.318 55.151 54.840 -0.011 0.000 0.850 401 L CB 0.089 42.141 42.059 -0.012 0.000 1.040 401 L HN 0.630 nan 8.230 nan 0.000 0.475 402 N N -0.614 118.076 118.700 -0.018 0.000 2.675 402 N HA 0.137 4.877 4.740 0.001 0.000 0.254 402 N C 0.286 175.786 175.510 -0.016 0.000 1.224 402 N CA -0.086 52.954 53.050 -0.017 0.000 0.777 402 N CB 1.111 39.586 38.487 -0.021 0.000 1.256 402 N HN -0.233 nan 8.380 nan 0.000 0.531 403 V N 2.621 122.529 119.914 -0.011 0.000 2.515 403 V HA -0.178 3.943 4.120 0.001 0.000 0.250 403 V C 2.460 178.553 176.094 -0.001 0.000 1.058 403 V CA 1.508 63.805 62.300 -0.006 0.000 1.064 403 V CB -0.444 31.376 31.823 -0.005 0.000 0.675 403 V HN 0.616 nan 8.190 nan 0.000 0.461 404 K N 0.789 121.188 120.400 -0.001 0.000 2.015 404 K HA -0.227 4.094 4.320 0.001 0.000 0.220 404 K C 0.033 176.636 176.600 0.006 0.000 1.055 404 K CA 2.500 58.789 56.287 0.003 0.000 0.951 404 K CB -1.297 31.204 32.500 0.001 0.000 0.725 404 K HN 0.436 nan 8.250 nan 0.000 0.449 405 P HA -0.167 nan 4.420 nan 0.000 0.218 405 P C 1.538 178.844 177.300 0.010 0.000 1.148 405 P CA 1.519 64.620 63.100 0.002 0.000 0.822 405 P CB -0.151 31.542 31.700 -0.012 0.000 0.784 406 I N 0.502 121.077 120.570 0.007 0.000 2.142 406 I HA -0.207 3.963 4.170 0.001 0.000 0.240 406 I C 2.532 178.672 176.117 0.038 0.000 1.078 406 I CA 1.611 62.924 61.300 0.023 0.000 1.343 406 I CB -0.861 37.149 38.000 0.016 0.000 1.046 406 I HN -0.038 nan 8.210 nan 0.000 0.405 407 E N 0.750 120.968 120.200 0.030 0.000 2.204 407 E HA -0.211 4.139 4.350 0.001 0.000 0.194 407 E C 1.584 178.209 176.600 0.041 0.000 0.989 407 E CA 1.161 57.583 56.400 0.037 0.000 0.824 407 E CB -0.112 29.605 29.700 0.028 0.000 0.756 407 E HN 0.482 nan 8.360 nan 0.000 0.477 408 D N 0.885 121.306 120.400 0.035 0.000 2.097 408 D HA -0.126 4.514 4.640 0.001 0.000 0.195 408 D C 1.905 178.232 176.300 0.046 0.000 0.989 408 D CA 0.908 54.930 54.000 0.036 0.000 0.827 408 D CB -0.113 40.703 40.800 0.027 0.000 0.966 408 D HN 0.137 nan 8.370 nan 0.000 0.456 409 I N 0.385 120.985 120.570 0.050 0.000 2.226 409 I HA -0.263 3.907 4.170 0.001 0.000 0.245 409 I C 2.492 178.653 176.117 0.073 0.000 1.100 409 I CA 1.024 62.362 61.300 0.063 0.000 1.374 409 I CB -0.310 37.735 38.000 0.075 0.000 1.057 409 I HN 0.062 nan 8.210 nan 0.000 0.413 410 Q N 0.787 120.632 119.800 0.075 0.000 2.124 410 Q HA -0.294 4.046 4.340 0.001 0.000 0.202 410 Q C 1.769 177.825 176.000 0.093 0.000 0.977 410 Q CA 2.162 58.017 55.803 0.087 0.000 0.850 410 Q CB -0.042 28.745 28.738 0.081 0.000 0.901 410 Q HN 0.442 nan 8.270 nan 0.000 0.429 411 D N -0.058 120.390 120.400 0.079 0.000 2.149 411 D HA -0.188 4.452 4.640 0.001 0.000 0.198 411 D C 1.594 177.942 176.300 0.080 0.000 0.990 411 D CA 1.500 55.549 54.000 0.081 0.000 0.839 411 D CB -0.228 40.610 40.800 0.062 0.000 0.948 411 D HN 0.311 nan 8.370 nan 0.000 0.460 412 N N -0.860 117.882 118.700 0.069 0.000 2.142 412 N HA -0.105 4.636 4.740 0.001 0.000 0.186 412 N C 1.977 177.530 175.510 0.072 0.000 1.023 412 N CA 0.552 53.639 53.050 0.062 0.000 0.852 412 N CB -0.007 38.515 38.487 0.057 0.000 0.998 412 N HN 0.207 nan 8.380 nan 0.000 0.424 413 L N 0.887 122.163 121.223 0.089 0.000 2.093 413 L HA -0.145 4.196 4.340 0.001 0.000 0.208 413 L C 2.294 179.244 176.870 0.133 0.000 1.085 413 L CA 0.682 55.586 54.840 0.105 0.000 0.755 413 L CB -0.334 41.793 42.059 0.113 0.000 0.904 413 L HN 0.240 nan 8.230 nan 0.000 0.435 414 L N -0.692 120.627 121.223 0.160 0.000 2.046 414 L HA -0.254 4.087 4.340 0.001 0.000 0.208 414 L C 2.689 179.630 176.870 0.119 0.000 1.077 414 L CA 1.321 56.310 54.840 0.249 0.000 0.747 414 L CB -0.423 41.811 42.059 0.291 0.000 0.896 414 L HN 0.328 nan 8.230 nan 0.000 0.432 415 Q N -0.431 119.403 119.800 0.057 0.000 2.170 415 Q HA -0.200 4.141 4.340 0.001 0.000 0.203 415 Q C 2.205 178.164 176.000 -0.068 0.000 0.976 415 Q CA 1.477 57.262 55.803 -0.030 0.000 0.858 415 Q CB 0.007 28.748 28.738 0.004 0.000 0.907 415 Q HN 0.548 nan 8.270 nan 0.000 0.433 416 A N 0.218 123.033 122.820 -0.010 0.000 1.897 416 A HA -0.123 4.198 4.320 0.001 0.000 0.215 416 A C 1.889 179.455 177.584 -0.030 0.000 1.181 416 A CA 0.880 52.913 52.037 -0.006 0.000 0.620 416 A CB -0.571 18.453 19.000 0.040 0.000 0.821 416 A HN 0.448 nan 8.150 nan 0.000 0.443 417 L N 0.373 121.596 121.223 0.000 0.000 2.042 417 L HA -0.166 4.175 4.340 0.001 0.000 0.210 417 L C 2.210 178.965 176.870 -0.192 0.000 1.076 417 L CA 2.620 57.475 54.840 0.024 0.000 0.749 417 L CB -0.717 41.486 42.059 0.240 0.000 0.893 417 L HN 0.607 nan 8.230 nan 0.000 0.432 418 E N -0.899 118.957 120.200 -0.574 0.000 2.058 418 E HA -0.279 4.072 4.350 0.001 0.000 0.194 418 E C 2.184 178.571 176.600 -0.354 0.000 0.997 418 E CA 1.691 57.563 56.400 -0.879 0.000 0.801 418 E CB -0.228 28.871 29.700 -1.001 0.000 0.746 418 E HN 0.441 nan 8.360 nan 0.000 0.450 419 L N 1.100 122.190 121.223 -0.220 0.000 2.109 419 L HA -0.162 4.179 4.340 0.001 0.000 0.207 419 L C 2.424 179.248 176.870 -0.077 0.000 1.086 419 L CA 1.783 56.551 54.840 -0.120 0.000 0.760 419 L CB -0.565 41.445 42.059 -0.083 0.000 0.910 419 L HN 0.118 nan 8.230 nan 0.000 0.437 420 Q N -0.246 119.518 119.800 -0.060 0.000 2.096 420 Q HA -0.193 4.148 4.340 0.001 0.000 0.204 420 Q C 2.036 178.040 176.000 0.007 0.000 0.982 420 Q CA 2.217 58.006 55.803 -0.024 0.000 0.850 420 Q CB -0.534 28.207 28.738 0.005 0.000 0.901 420 Q HN 0.610 nan 8.270 nan 0.000 0.422 421 L N -0.276 120.960 121.223 0.021 0.000 2.072 421 L HA -0.108 4.232 4.340 0.001 0.000 0.205 421 L C 2.436 179.353 176.870 0.078 0.000 1.079 421 L CA 1.360 56.265 54.840 0.108 0.000 0.752 421 L CB -0.368 41.732 42.059 0.068 0.000 0.906 421 L HN 0.178 nan 8.230 nan 0.000 0.436 422 K N 0.163 120.560 120.400 -0.004 0.000 2.097 422 K HA -0.102 4.218 4.320 0.001 0.000 0.205 422 K C 1.984 178.572 176.600 -0.020 0.000 1.050 422 K CA 1.105 57.385 56.287 -0.011 0.000 0.938 422 K CB -0.025 32.449 32.500 -0.044 0.000 0.718 422 K HN 0.264 nan 8.250 nan 0.000 0.442 423 L N 0.202 121.402 121.223 -0.038 0.000 2.446 423 L HA -0.021 4.320 4.340 0.001 0.000 0.219 423 L C 1.759 178.571 176.870 -0.096 0.000 1.116 423 L CA 0.432 55.238 54.840 -0.057 0.000 0.844 423 L CB -0.060 41.965 42.059 -0.056 0.000 0.970 423 L HN 0.163 nan 8.230 nan 0.000 0.457 424 N N -1.027 117.597 118.700 -0.126 0.000 2.322 424 N HA -0.035 4.706 4.740 0.001 0.000 0.181 424 N C 0.294 175.450 175.510 -0.590 0.000 1.088 424 N CA 0.512 53.372 53.050 -0.317 0.000 0.885 424 N CB 0.518 38.819 38.487 -0.310 0.000 1.013 424 N HN 0.191 nan 8.380 nan 0.000 0.472 425 H N -0.413 118.628 119.070 -0.049 0.000 2.514 425 H HA 0.225 4.782 4.556 0.001 0.000 0.226 425 H C -1.913 173.392 175.328 -0.038 0.000 1.421 425 H CA -1.095 54.926 56.048 -0.045 0.000 1.394 425 H CB 1.489 31.220 29.762 -0.052 0.000 1.701 425 H HN 0.244 nan 8.280 nan 0.000 0.515 426 P HA -0.155 nan 4.420 nan 0.000 0.216 426 P C 0.899 178.209 177.300 0.017 0.000 1.150 426 P CA 1.222 64.327 63.100 0.007 0.000 0.837 426 P CB 0.601 32.291 31.700 -0.017 0.000 0.786 427 E N -0.282 119.931 120.200 0.020 0.000 2.489 427 E HA 0.055 4.406 4.350 0.001 0.000 0.193 427 E C 0.624 177.235 176.600 0.018 0.000 1.057 427 E CA 0.240 56.649 56.400 0.015 0.000 0.866 427 E CB -0.186 29.518 29.700 0.008 0.000 0.916 427 E HN 0.100 nan 8.360 nan 0.000 0.500 428 S N 1.892 117.613 115.700 0.036 0.000 2.790 428 S HA 0.125 4.595 4.470 0.001 0.000 0.202 428 S C 0.063 174.667 174.600 0.006 0.000 1.383 428 S CA -0.484 57.724 58.200 0.012 0.000 1.026 428 S CB -0.266 62.939 63.200 0.008 0.000 1.253 428 S HN 0.185 nan 8.310 nan 0.000 0.489 429 S N 3.168 118.871 115.700 0.004 0.000 2.560 429 S HA 0.180 4.650 4.470 0.001 0.000 0.284 429 S C 0.518 175.124 174.600 0.010 0.000 1.327 429 S CA -0.055 58.151 58.200 0.009 0.000 1.055 429 S CB 0.526 63.730 63.200 0.006 0.000 0.868 429 S HN 0.738 nan 8.310 nan 0.000 0.506 430 Q N -0.057 119.762 119.800 0.032 0.000 2.480 430 Q HA -0.169 4.172 4.340 0.001 0.000 0.265 430 Q C 0.374 176.396 176.000 0.037 0.000 1.072 430 Q CA 0.868 56.700 55.803 0.048 0.000 1.018 430 Q CB -1.991 26.761 28.738 0.025 0.000 1.433 430 Q HN 0.859 nan 8.270 nan 0.000 0.513 431 L N -0.783 120.456 121.223 0.027 0.000 2.131 431 L HA -0.042 4.298 4.340 0.001 0.000 0.210 431 L C 1.585 178.477 176.870 0.038 0.000 1.092 431 L CA 2.210 57.036 54.840 -0.024 0.000 0.759 431 L CB -0.505 41.507 42.059 -0.078 0.000 0.903 431 L HN 0.511 nan 8.230 nan 0.000 0.435 432 F N 0.626 120.537 119.950 -0.065 0.000 2.043 432 F HA -0.278 4.250 4.527 0.001 0.000 0.297 432 F C 2.374 178.155 175.800 -0.033 0.000 1.121 432 F CA 1.648 59.623 58.000 -0.041 0.000 1.199 432 F CB -1.074 37.920 39.000 -0.009 0.000 0.968 432 F HN 0.164 nan 8.300 nan 0.000 0.478 433 A N 0.103 122.879 122.820 -0.073 0.000 1.908 433 A HA -0.230 4.091 4.320 0.001 0.000 0.218 433 A C 2.317 179.821 177.584 -0.134 0.000 1.181 433 A CA 1.946 53.883 52.037 -0.167 0.000 0.627 433 A CB -0.752 18.213 19.000 -0.059 0.000 0.818 433 A HN 0.482 nan 8.150 nan 0.000 0.445 434 K N -1.057 119.286 120.400 -0.094 0.000 2.097 434 K HA -0.115 4.206 4.320 0.001 0.000 0.206 434 K C 1.922 178.448 176.600 -0.122 0.000 1.049 434 K CA 1.382 57.611 56.287 -0.098 0.000 0.933 434 K CB -0.335 32.100 32.500 -0.108 0.000 0.717 434 K HN 0.421 nan 8.250 nan 0.000 0.442 435 L N 1.332 122.455 121.223 -0.167 0.000 2.056 435 L HA -0.106 4.234 4.340 0.001 0.000 0.207 435 L C 1.841 178.649 176.870 -0.102 0.000 1.078 435 L CA 1.445 56.152 54.840 -0.222 0.000 0.749 435 L CB -0.245 41.629 42.059 -0.308 0.000 0.901 435 L HN 0.102 nan 8.230 nan 0.000 0.433 436 L N -1.012 120.135 121.223 -0.125 0.000 2.141 436 L HA -0.196 4.145 4.340 0.001 0.000 0.209 436 L C 2.545 179.422 176.870 0.012 0.000 1.094 436 L CA 1.062 55.870 54.840 -0.052 0.000 0.763 436 L CB -0.585 41.341 42.059 -0.222 0.000 0.908 436 L HN 0.409 nan 8.230 nan 0.000 0.437 437 Q N -0.131 119.660 119.800 -0.015 0.000 2.224 437 Q HA -0.195 4.146 4.340 0.001 0.000 0.203 437 Q C 1.978 178.032 176.000 0.090 0.000 0.970 437 Q CA 0.991 56.807 55.803 0.022 0.000 0.865 437 Q CB 0.026 28.763 28.738 -0.002 0.000 0.922 437 Q HN 0.198 nan 8.270 nan 0.000 0.445 438 K N 0.535 121.017 120.400 0.136 0.000 2.360 438 K HA -0.046 4.274 4.320 0.001 0.000 0.201 438 K C 1.562 178.352 176.600 0.316 0.000 1.046 438 K CA 0.914 57.367 56.287 0.277 0.000 0.945 438 K CB -0.023 32.712 32.500 0.390 0.000 0.750 438 K HN 0.177 nan 8.250 nan 0.000 0.464 439 M N 0.136 119.888 119.600 0.253 0.000 2.446 439 M HA -0.160 4.320 4.480 0.001 0.000 0.263 439 M C 1.590 177.960 176.300 0.116 0.000 1.066 439 M CA 1.600 57.021 55.300 0.203 0.000 1.087 439 M CB -0.336 32.366 32.600 0.169 0.000 1.406 439 M HN 0.302 nan 8.290 nan 0.000 0.459 440 T N -2.588 112.031 114.554 0.109 0.000 2.809 440 T HA -0.093 4.257 4.350 0.001 0.000 0.260 440 T C 1.138 175.876 174.700 0.063 0.000 1.039 440 T CA 1.567 63.708 62.100 0.069 0.000 1.141 440 T CB -0.683 68.222 68.868 0.061 0.000 0.869 440 T HN 0.318 nan 8.240 nan 0.000 0.437 441 D N 1.766 122.236 120.400 0.117 0.000 2.104 441 D HA -0.025 4.615 4.640 0.001 0.000 0.194 441 D C 2.115 178.365 176.300 -0.083 0.000 0.994 441 D CA 0.861 54.926 54.000 0.109 0.000 0.830 441 D CB -0.514 40.493 40.800 0.347 0.000 0.959 441 D HN 0.243 nan 8.370 nan 0.000 0.452 442 L N 0.013 121.145 121.223 -0.151 0.000 2.013 442 L HA -0.223 4.118 4.340 0.001 0.000 0.212 442 L C 2.533 179.304 176.870 -0.164 0.000 1.073 442 L CA 1.157 55.789 54.840 -0.347 0.000 0.753 442 L CB -0.173 41.770 42.059 -0.194 0.000 0.890 442 L HN -0.037 nan 8.230 nan 0.000 0.432 443 R N -0.638 119.826 120.500 -0.061 0.000 2.083 443 R HA -0.184 4.157 4.340 0.001 0.000 0.237 443 R C 2.393 178.672 176.300 -0.035 0.000 1.137 443 R CA 1.278 57.362 56.100 -0.026 0.000 0.951 443 R CB -0.382 29.918 30.300 -0.000 0.000 0.851 443 R HN 0.250 nan 8.270 nan 0.000 0.434 444 Q N 0.040 119.814 119.800 -0.042 0.000 2.096 444 Q HA -0.117 4.224 4.340 0.001 0.000 0.204 444 Q C 2.003 177.960 176.000 -0.071 0.000 0.982 444 Q CA 1.216 56.996 55.803 -0.039 0.000 0.850 444 Q CB -0.160 28.563 28.738 -0.025 0.000 0.901 444 Q HN 0.322 nan 8.270 nan 0.000 0.422 445 I N 0.091 120.575 120.570 -0.144 0.000 2.264 445 I HA -0.228 3.942 4.170 0.001 0.000 0.248 445 I C 2.333 178.370 176.117 -0.133 0.000 1.111 445 I CA 0.935 62.095 61.300 -0.234 0.000 1.382 445 I CB -1.080 36.640 38.000 -0.467 0.000 1.060 445 I HN 0.001 nan 8.210 nan 0.000 0.418 446 V N 0.287 120.180 119.914 -0.035 0.000 2.453 446 V HA -0.200 3.921 4.120 0.001 0.000 0.247 446 V C 2.489 178.609 176.094 0.044 0.000 1.048 446 V CA 1.902 64.239 62.300 0.061 0.000 1.049 446 V CB -0.935 30.915 31.823 0.044 0.000 0.672 446 V HN 0.404 nan 8.190 nan 0.000 0.457 447 T N -0.213 114.349 114.554 0.013 0.000 2.639 447 T HA -0.241 4.110 4.350 0.001 0.000 0.261 447 T C 1.885 176.598 174.700 0.021 0.000 1.053 447 T CA 1.813 63.920 62.100 0.013 0.000 1.158 447 T CB -0.292 68.577 68.868 0.003 0.000 0.863 447 T HN 0.613 nan 8.240 nan 0.000 0.413 448 E N 0.049 120.253 120.200 0.007 0.000 2.233 448 E HA -0.287 4.063 4.350 0.001 0.000 0.199 448 E C 2.030 178.650 176.600 0.033 0.000 1.004 448 E CA 1.117 57.518 56.400 0.001 0.000 0.819 448 E CB -0.108 29.576 29.700 -0.025 0.000 0.738 448 E HN 0.621 nan 8.360 nan 0.000 0.478 449 H N 0.082 119.136 119.070 -0.027 0.000 2.372 449 H HA -0.079 4.478 4.556 0.001 0.000 0.301 449 H C 2.195 177.584 175.328 0.102 0.000 1.065 449 H CA 1.747 57.825 56.048 0.050 0.000 1.364 449 H CB 0.101 29.902 29.762 0.064 0.000 1.406 449 H HN 0.244 nan 8.280 nan 0.000 0.521 450 V N 0.054 119.994 119.914 0.044 0.000 2.720 450 V HA -0.198 3.923 4.120 0.001 0.000 0.256 450 V C 2.372 178.435 176.094 -0.052 0.000 1.082 450 V CA 1.990 64.281 62.300 -0.016 0.000 1.101 450 V CB -0.792 31.031 31.823 -0.000 0.000 0.693 450 V HN 0.378 nan 8.190 nan 0.000 0.479 451 Q N 0.449 120.224 119.800 -0.042 0.000 1.889 451 Q HA -0.151 4.189 4.340 0.001 0.000 0.211 451 Q C 2.292 178.242 176.000 -0.083 0.000 0.988 451 Q CA 2.542 58.315 55.803 -0.049 0.000 0.861 451 Q CB -0.328 28.391 28.738 -0.032 0.000 0.922 451 Q HN 0.661 nan 8.270 nan 0.000 0.425 452 L N 0.756 121.930 121.223 -0.082 0.000 2.089 452 L HA -0.263 4.078 4.340 0.001 0.000 0.213 452 L C 2.685 179.422 176.870 -0.222 0.000 1.079 452 L CA 0.784 55.544 54.840 -0.132 0.000 0.758 452 L CB -0.664 41.378 42.059 -0.028 0.000 0.891 452 L HN 0.407 nan 8.230 nan 0.000 0.433 453 L N 0.419 121.526 121.223 -0.193 0.000 2.013 453 L HA -0.286 4.054 4.340 0.001 0.000 0.212 453 L C 2.820 179.617 176.870 -0.121 0.000 1.073 453 L CA 2.305 57.047 54.840 -0.164 0.000 0.753 453 L CB -0.702 41.293 42.059 -0.107 0.000 0.890 453 L HN 0.472 nan 8.230 nan 0.000 0.432 454 Q N -1.843 117.901 119.800 -0.092 0.000 2.167 454 Q HA -0.129 4.212 4.340 0.001 0.000 0.202 454 Q C 1.823 177.763 176.000 -0.101 0.000 0.970 454 Q CA 1.870 57.631 55.803 -0.069 0.000 0.855 454 Q CB -0.732 27.978 28.738 -0.047 0.000 0.911 454 Q HN 0.396 nan 8.270 nan 0.000 0.438 455 V N 1.224 121.053 119.914 -0.142 0.000 2.626 455 V HA -0.193 3.928 4.120 0.001 0.000 0.252 455 V C 2.146 178.106 176.094 -0.223 0.000 1.067 455 V CA 1.031 63.229 62.300 -0.169 0.000 1.081 455 V CB -0.412 31.296 31.823 -0.192 0.000 0.686 455 V HN 0.435 nan 8.190 nan 0.000 0.468 456 I N -0.223 120.180 120.570 -0.278 0.000 2.716 456 I HA -0.002 4.168 4.170 0.001 0.000 0.259 456 I C 2.063 178.097 176.117 -0.138 0.000 1.172 456 I CA 0.844 61.954 61.300 -0.316 0.000 1.478 456 I CB -0.885 36.819 38.000 -0.493 0.000 1.104 456 I HN 0.240 nan 8.210 nan 0.000 0.439 457 K N 2.039 122.385 120.400 -0.090 0.000 2.643 457 K HA -0.059 4.261 4.320 0.001 0.000 0.193 457 K C 0.382 176.962 176.600 -0.033 0.000 1.027 457 K CA 0.742 57.011 56.287 -0.031 0.000 1.033 457 K CB -0.316 32.173 32.500 -0.017 0.000 0.827 457 K HN 0.209 nan 8.250 nan 0.000 0.500 458 K N -1.246 119.120 120.400 -0.057 0.000 3.278 458 K HA 0.175 4.495 4.320 0.001 0.000 0.200 458 K C -0.260 176.310 176.600 -0.050 0.000 1.107 458 K CA -0.048 56.211 56.287 -0.046 0.000 0.923 458 K CB 1.244 33.712 32.500 -0.054 0.000 0.787 458 K HN -0.066 nan 8.250 nan 0.000 0.481 459 T N -0.599 113.934 114.554 -0.034 0.000 3.408 459 T HA 0.037 4.387 4.350 0.001 0.000 0.273 459 T C -0.548 174.165 174.700 0.023 0.000 0.983 459 T CA 0.005 62.096 62.100 -0.015 0.000 1.087 459 T CB 0.855 69.708 68.868 -0.025 0.000 1.170 459 T HN 0.155 nan 8.240 nan 0.000 0.456 460 E N 1.902 122.123 120.200 0.036 0.000 2.260 460 E HA 0.465 4.815 4.350 0.001 0.000 0.266 460 E C -0.623 176.004 176.600 0.045 0.000 0.887 460 E CA -0.184 56.248 56.400 0.052 0.000 0.777 460 E CB 1.938 31.685 29.700 0.079 0.000 1.205 460 E HN 0.436 nan 8.360 nan 0.000 0.414 461 T N 0.208 114.788 114.554 0.043 0.000 3.095 461 T HA 0.092 4.442 4.350 0.001 0.000 0.131 461 T C -0.099 174.631 174.700 0.051 0.000 0.848 461 T CA -0.025 62.099 62.100 0.040 0.000 0.773 461 T CB -0.762 68.123 68.868 0.028 0.000 1.791 461 T HN 0.463 nan 8.240 nan 0.000 0.311 462 D N 3.073 123.499 120.400 0.044 0.000 2.503 462 D HA 0.067 4.707 4.640 0.001 0.000 0.280 462 D C -0.566 175.770 176.300 0.060 0.000 1.405 462 D CA 0.561 54.589 54.000 0.047 0.000 1.049 462 D CB -0.327 40.494 40.800 0.034 0.000 1.127 462 D HN 0.510 nan 8.370 nan 0.000 0.551 463 M N 1.755 121.403 119.600 0.080 0.000 2.149 463 M HA 0.066 4.547 4.480 0.001 0.000 0.273 463 M C 0.212 176.567 176.300 0.092 0.000 0.972 463 M CA -0.677 54.681 55.300 0.096 0.000 0.984 463 M CB 2.271 34.965 32.600 0.156 0.000 1.699 463 M HN 0.013 nan 8.290 nan 0.000 0.462 464 S N 1.886 117.621 115.700 0.058 0.000 2.723 464 S HA 0.000 4.471 4.470 0.001 0.000 0.231 464 S C 1.073 175.691 174.600 0.031 0.000 0.967 464 S CA 0.464 58.689 58.200 0.043 0.000 0.958 464 S CB -0.235 62.981 63.200 0.027 0.000 0.778 464 S HN 0.603 nan 8.310 nan 0.000 0.537 465 L N -0.000 121.242 121.223 0.032 0.000 2.672 465 L HA 0.344 4.684 4.340 0.001 0.000 0.236 465 L C 0.919 177.751 176.870 -0.063 0.000 1.092 465 L CA 0.913 55.735 54.840 -0.030 0.000 0.887 465 L CB 0.164 42.180 42.059 -0.072 0.000 1.168 465 L HN 0.213 nan 8.230 nan 0.000 0.502 466 H N 0.146 119.243 119.070 0.046 0.000 2.507 466 H HA 0.299 4.856 4.556 0.001 0.000 0.294 466 H C -1.505 173.857 175.328 0.058 0.000 1.064 466 H CA -1.000 55.087 56.048 0.065 0.000 1.138 466 H CB 0.133 29.944 29.762 0.082 0.000 1.515 466 H HN 0.318 nan 8.280 nan 0.000 0.547 467 P HA -0.158 nan 4.420 nan 0.000 0.214 467 P C 1.665 179.010 177.300 0.075 0.000 1.162 467 P CA 0.688 63.841 63.100 0.089 0.000 0.879 467 P CB 0.447 32.179 31.700 0.053 0.000 0.786 468 L N -1.314 119.945 121.223 0.060 0.000 2.418 468 L HA 0.074 4.414 4.340 0.001 0.000 0.218 468 L C 2.297 179.195 176.870 0.047 0.000 1.125 468 L CA 0.987 55.847 54.840 0.034 0.000 0.835 468 L CB -1.210 40.858 42.059 0.015 0.000 0.953 468 L HN -0.113 nan 8.230 nan 0.000 0.454 469 L N -0.521 120.783 121.223 0.135 0.000 2.127 469 L HA -0.092 4.249 4.340 0.001 0.000 0.203 469 L C 2.240 179.270 176.870 0.266 0.000 1.080 469 L CA 1.541 56.524 54.840 0.238 0.000 0.768 469 L CB -0.774 41.525 42.059 0.400 0.000 0.924 469 L HN 0.466 nan 8.230 nan 0.000 0.444 470 Q N -0.051 119.903 119.800 0.255 0.000 2.369 470 Q HA -0.242 4.099 4.340 0.001 0.000 0.206 470 Q C 1.623 177.670 176.000 0.078 0.000 0.963 470 Q CA 1.230 57.130 55.803 0.162 0.000 0.894 470 Q CB 0.283 29.081 28.738 0.100 0.000 0.965 470 Q HN 0.458 nan 8.270 nan 0.000 0.475 471 E N 0.585 120.802 120.200 0.028 0.000 2.107 471 E HA -0.035 4.316 4.350 0.001 0.000 0.191 471 E C 1.779 178.309 176.600 -0.117 0.000 0.982 471 E CA 0.942 57.325 56.400 -0.027 0.000 0.809 471 E CB -0.105 29.580 29.700 -0.025 0.000 0.756 471 E HN 0.484 nan 8.360 nan 0.000 0.459 472 I N -0.247 120.174 120.570 -0.250 0.000 3.001 472 I HA -0.133 4.038 4.170 0.001 0.000 0.268 472 I C 0.004 175.680 176.117 -0.736 0.000 1.267 472 I CA 0.500 61.484 61.300 -0.526 0.000 1.472 472 I CB 0.045 37.600 38.000 -0.743 0.000 1.089 472 I HN 0.047 nan 8.210 nan 0.000 0.468 473 Y N 1.091 121.384 120.300 -0.012 0.000 2.562 473 Y HA 0.319 4.870 4.550 0.001 0.000 0.363 473 Y C 1.060 176.954 175.900 -0.010 0.000 0.991 473 Y CA -1.187 56.898 58.100 -0.024 0.000 1.121 473 Y CB -0.119 38.328 38.460 -0.022 0.000 1.159 473 Y HN -0.109 nan 8.280 nan 0.000 0.651 474 K N 0.239 120.682 120.400 0.071 0.000 1.978 474 K HA -0.097 4.224 4.320 0.001 0.000 0.221 474 K C 0.364 177.018 176.600 0.091 0.000 1.036 474 K CA 1.967 58.290 56.287 0.060 0.000 0.996 474 K CB 0.167 32.681 32.500 0.024 0.000 0.755 474 K HN 0.368 nan 8.250 nan 0.000 0.445 475 D N -0.777 119.678 120.400 0.091 0.000 2.618 475 D HA 0.096 4.737 4.640 0.001 0.000 0.278 475 D C 0.818 177.221 176.300 0.171 0.000 1.203 475 D CA 0.059 54.142 54.000 0.139 0.000 1.073 475 D CB 0.067 40.942 40.800 0.125 0.000 1.632 475 D HN 0.123 nan 8.370 nan 0.000 0.473 476 L N 0.000 121.288 121.223 0.108 0.000 2.949 476 L HA 0.000 4.340 4.340 0.001 0.000 0.249 476 L CA 0.000 54.843 54.840 0.006 0.000 0.813 476 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 476 L HN 0.000 nan 8.230 nan 0.000 0.502