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 1k74_1_D DATA FIRST_RESID 206 DATA SEQUENCE PESADLRALA KHLYDSYIKS FPLTKAKARA ILTGKTTDKS PFVIYDMNSL DATA SEQUENCE MMGEDKIKFK HITPLQEQSK EVAIRIFQGC QFRSVEAVQE ITEYAKSIPG DATA SEQUENCE FVNLDLNDQV TLLKYGVHEI IYTMLASLMN KDGVLISEGQ GFMTREFLKS DATA SEQUENCE LRKPFGDFME PKFEFAVKFN ALELDDSDLA IFIAVIILSG DRPGLLNVKP DATA SEQUENCE IEDIQDNLLQ ALELQLKLNH PESSQLFAKL LQKMTDLRQI VTEHVQLLQV DATA SEQUENCE IKKTETDMSL HPLLQEIYKD LY 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 206 P HA 0.000 nan 4.420 nan 0.000 0.216 206 P C 0.000 177.300 177.300 -0.000 0.000 1.155 206 P CA 0.000 63.102 63.100 0.003 0.000 0.800 206 P CB 0.000 31.704 31.700 0.006 0.000 0.726 207 E N 0.243 120.443 120.200 -0.000 0.000 2.349 207 E HA 0.483 4.838 4.350 0.008 0.000 0.265 207 E C 1.364 177.963 176.600 -0.003 0.000 1.064 207 E CA 0.802 57.200 56.400 -0.002 0.000 0.886 207 E CB 1.221 30.921 29.700 -0.001 0.000 1.036 207 E HN 0.296 nan 8.360 nan 0.000 0.413 208 S N 2.708 118.405 115.700 -0.006 0.000 2.380 208 S HA -0.287 4.188 4.470 0.008 0.000 0.229 208 S C 1.767 176.367 174.600 -0.001 0.000 1.043 208 S CA 1.507 59.703 58.200 -0.007 0.000 1.038 208 S CB -0.671 62.522 63.200 -0.011 0.000 0.872 208 S HN 0.693 nan 8.310 nan 0.000 0.456 209 A N 2.004 124.824 122.820 0.000 0.000 1.908 209 A HA -0.200 4.125 4.320 0.008 0.000 0.218 209 A C 1.865 179.454 177.584 0.009 0.000 1.181 209 A CA 1.825 53.864 52.037 0.005 0.000 0.627 209 A CB -0.708 18.295 19.000 0.004 0.000 0.818 209 A HN 0.398 nan 8.150 nan 0.000 0.445 210 D N 0.017 120.421 120.400 0.007 0.000 2.144 210 D HA -0.101 4.544 4.640 0.008 0.000 0.199 210 D C 1.963 178.272 176.300 0.016 0.000 0.984 210 D CA 1.069 55.075 54.000 0.009 0.000 0.834 210 D CB -0.281 40.522 40.800 0.004 0.000 0.955 210 D HN 0.477 nan 8.370 nan 0.000 0.465 211 L N 0.441 121.673 121.223 0.014 0.000 2.141 211 L HA -0.085 4.260 4.340 0.008 0.000 0.209 211 L C 2.571 179.458 176.870 0.028 0.000 1.094 211 L CA 0.733 55.584 54.840 0.019 0.000 0.763 211 L CB -0.205 41.857 42.059 0.005 0.000 0.908 211 L HN -0.081 nan 8.230 nan 0.000 0.437 212 R N 0.212 120.725 120.500 0.022 0.000 2.090 212 R HA -0.013 4.332 4.340 0.008 0.000 0.228 212 R C 2.341 178.670 176.300 0.047 0.000 1.110 212 R CA 1.310 57.425 56.100 0.026 0.000 0.973 212 R CB -0.588 29.721 30.300 0.014 0.000 0.869 212 R HN 0.313 nan 8.270 nan 0.000 0.440 213 A N 1.387 124.235 122.820 0.046 0.000 1.902 213 A HA -0.155 4.170 4.320 0.008 0.000 0.217 213 A C 2.172 179.815 177.584 0.098 0.000 1.181 213 A CA 1.065 53.140 52.037 0.063 0.000 0.623 213 A CB -0.549 18.474 19.000 0.038 0.000 0.818 213 A HN 0.201 nan 8.150 nan 0.000 0.443 214 L N -0.064 121.207 121.223 0.079 0.000 1.989 214 L HA -0.116 4.229 4.340 0.008 0.000 0.211 214 L C 2.696 179.664 176.870 0.164 0.000 1.071 214 L CA 2.400 57.304 54.840 0.107 0.000 0.749 214 L CB -0.913 41.190 42.059 0.073 0.000 0.890 214 L HN 0.349 nan 8.230 nan 0.000 0.431 215 A N -1.017 121.878 122.820 0.125 0.000 1.933 215 A HA -0.207 4.118 4.320 0.008 0.000 0.218 215 A C 2.365 180.045 177.584 0.161 0.000 1.175 215 A CA 1.769 53.884 52.037 0.130 0.000 0.628 215 A CB -0.575 18.471 19.000 0.077 0.000 0.814 215 A HN 0.377 nan 8.150 nan 0.000 0.444 216 K N -0.401 120.090 120.400 0.152 0.000 2.062 216 K HA -0.151 4.174 4.320 0.008 0.000 0.205 216 K C 1.861 178.592 176.600 0.218 0.000 1.051 216 K CA 1.906 58.300 56.287 0.178 0.000 0.941 216 K CB -0.681 31.897 32.500 0.130 0.000 0.719 216 K HN 0.706 nan 8.250 nan 0.000 0.440 217 H N 0.667 119.808 119.070 0.118 0.000 2.319 217 H HA -0.035 4.527 4.556 0.008 0.000 0.299 217 H C 2.016 177.423 175.328 0.133 0.000 1.092 217 H CA 2.291 58.398 56.048 0.099 0.000 1.302 217 H CB -0.203 29.595 29.762 0.060 0.000 1.373 217 H HN 0.079 nan 8.280 nan 0.000 0.497 218 L N -0.868 120.449 121.223 0.156 0.000 2.046 218 L HA -0.194 4.151 4.340 0.008 0.000 0.208 218 L C 2.306 179.344 176.870 0.280 0.000 1.077 218 L CA 1.473 56.434 54.840 0.201 0.000 0.747 218 L CB -0.662 41.576 42.059 0.298 0.000 0.896 218 L HN 0.350 nan 8.230 nan 0.000 0.432 219 Y N 1.222 121.588 120.300 0.110 0.000 2.181 219 Y HA -0.287 4.268 4.550 0.008 0.000 0.288 219 Y C 2.330 178.311 175.900 0.136 0.000 1.146 219 Y CA 1.638 59.785 58.100 0.078 0.000 1.164 219 Y CB -0.315 38.157 38.460 0.020 0.000 0.982 219 Y HN 0.227 nan 8.280 nan 0.000 0.515 220 D N -0.629 119.746 120.400 -0.041 0.000 2.097 220 D HA -0.174 4.471 4.640 0.008 0.000 0.195 220 D C 2.422 178.649 176.300 -0.120 0.000 0.989 220 D CA 1.981 55.896 54.000 -0.141 0.000 0.827 220 D CB -0.549 40.218 40.800 -0.055 0.000 0.966 220 D HN 0.508 nan 8.370 nan 0.000 0.456 221 S N -0.237 115.401 115.700 -0.104 0.000 2.447 221 S HA -0.193 4.282 4.470 0.008 0.000 0.233 221 S C 2.104 176.787 174.600 0.139 0.000 1.006 221 S CA 0.463 58.633 58.200 -0.050 0.000 0.957 221 S CB -0.651 62.446 63.200 -0.172 0.000 0.773 221 S HN 0.360 nan 8.310 nan 0.000 0.507 222 Y N 2.413 122.772 120.300 0.098 0.000 2.163 222 Y HA 0.042 4.597 4.550 0.008 0.000 0.288 222 Y C 2.059 177.924 175.900 -0.058 0.000 1.136 222 Y CA 1.199 59.322 58.100 0.038 0.000 1.147 222 Y CB -0.379 38.118 38.460 0.062 0.000 0.987 222 Y HN 0.143 nan 8.280 nan 0.000 0.509 223 I N 0.917 121.525 120.570 0.063 0.000 2.335 223 I HA -0.280 3.895 4.170 0.008 0.000 0.251 223 I C 1.863 177.906 176.117 -0.123 0.000 1.129 223 I CA 1.647 62.906 61.300 -0.068 0.000 1.402 223 I CB -1.029 36.833 38.000 -0.230 0.000 1.069 223 I HN 0.340 nan 8.210 nan 0.000 0.424 224 K N -0.246 120.071 120.400 -0.139 0.000 2.400 224 K HA 0.057 4.382 4.320 0.008 0.000 0.194 224 K C 2.033 178.492 176.600 -0.235 0.000 1.033 224 K CA 0.480 56.677 56.287 -0.151 0.000 1.021 224 K CB 0.255 32.685 32.500 -0.118 0.000 0.808 224 K HN 0.139 nan 8.250 nan 0.000 0.505 225 S N 0.136 115.595 115.700 -0.402 0.000 2.460 225 S HA 0.157 4.632 4.470 0.008 0.000 0.226 225 S C 0.050 174.165 174.600 -0.808 0.000 1.057 225 S CA 0.158 57.949 58.200 -0.682 0.000 0.948 225 S CB 0.188 62.776 63.200 -1.020 0.000 0.822 225 S HN 0.057 nan 8.310 nan 0.000 0.512 226 F N 2.143 121.886 119.950 -0.345 0.000 2.334 226 F HA 0.431 4.963 4.527 0.008 0.000 0.367 226 F C -1.910 173.742 175.800 -0.247 0.000 1.115 226 F CA -2.628 55.157 58.000 -0.358 0.000 1.116 226 F CB 0.502 39.141 39.000 -0.603 0.000 1.230 226 F HN -0.032 nan 8.300 nan 0.000 0.484 227 P HA -0.154 nan 4.420 nan 0.000 0.214 227 P C 0.324 177.631 177.300 0.012 0.000 1.163 227 P CA 1.048 64.138 63.100 -0.017 0.000 0.883 227 P CB 0.463 32.154 31.700 -0.014 0.000 0.788 228 L N 0.720 121.956 121.223 0.022 0.000 2.295 228 L HA 0.193 4.538 4.340 0.008 0.000 0.288 228 L C 0.512 177.399 176.870 0.028 0.000 1.079 228 L CA -0.478 54.381 54.840 0.033 0.000 0.830 228 L CB 0.331 42.411 42.059 0.035 0.000 1.200 228 L HN 0.100 nan 8.230 nan 0.000 0.438 229 T N -0.007 114.586 114.554 0.066 0.000 2.862 229 T HA 0.176 4.531 4.350 0.008 0.000 0.276 229 T C 0.987 175.762 174.700 0.125 0.000 0.974 229 T CA -0.645 61.530 62.100 0.126 0.000 0.966 229 T CB 1.704 70.695 68.868 0.205 0.000 1.072 229 T HN 0.603 nan 8.240 nan 0.000 0.538 230 K N 0.266 120.765 120.400 0.165 0.000 2.025 230 K HA -0.043 4.282 4.320 0.008 0.000 0.207 230 K C 2.492 179.160 176.600 0.114 0.000 1.049 230 K CA 1.197 57.563 56.287 0.132 0.000 0.933 230 K CB -0.941 31.643 32.500 0.142 0.000 0.714 230 K HN 0.705 nan 8.250 nan 0.000 0.438 231 A N 1.613 124.507 122.820 0.123 0.000 1.927 231 A HA -0.244 4.081 4.320 0.008 0.000 0.220 231 A C 1.935 179.570 177.584 0.085 0.000 1.185 231 A CA 2.095 54.192 52.037 0.099 0.000 0.639 231 A CB -0.474 18.593 19.000 0.111 0.000 0.820 231 A HN 0.390 nan 8.150 nan 0.000 0.451 232 K N -0.695 119.759 120.400 0.090 0.000 2.155 232 K HA 0.079 4.404 4.320 0.008 0.000 0.203 232 K C 2.275 178.919 176.600 0.073 0.000 1.052 232 K CA 0.860 57.192 56.287 0.075 0.000 0.948 232 K CB -0.233 32.310 32.500 0.073 0.000 0.728 232 K HN 0.466 nan 8.250 nan 0.000 0.448 233 A N 1.573 124.442 122.820 0.082 0.000 1.872 233 A HA -0.114 4.211 4.320 0.008 0.000 0.214 233 A C 1.962 179.596 177.584 0.083 0.000 1.187 233 A CA 1.051 53.141 52.037 0.089 0.000 0.614 233 A CB -0.175 18.883 19.000 0.097 0.000 0.826 233 A HN 0.070 nan 8.150 nan 0.000 0.442 234 R N 0.150 120.697 120.500 0.077 0.000 2.092 234 R HA 0.004 4.349 4.340 0.008 0.000 0.231 234 R C 2.272 178.598 176.300 0.044 0.000 1.119 234 R CA 1.339 57.477 56.100 0.063 0.000 0.970 234 R CB -1.575 28.761 30.300 0.060 0.000 0.864 234 R HN 0.512 nan 8.270 nan 0.000 0.440 235 A N 1.203 124.050 122.820 0.045 0.000 1.940 235 A HA -0.114 4.211 4.320 0.008 0.000 0.219 235 A C 2.301 179.900 177.584 0.025 0.000 1.176 235 A CA 1.290 53.347 52.037 0.033 0.000 0.631 235 A CB -0.468 18.555 19.000 0.039 0.000 0.814 235 A HN 0.218 nan 8.150 nan 0.000 0.446 236 I N -0.941 119.650 120.570 0.035 0.000 2.277 236 I HA -0.154 4.021 4.170 0.008 0.000 0.243 236 I C 2.154 178.269 176.117 -0.005 0.000 1.094 236 I CA 0.474 61.790 61.300 0.027 0.000 1.393 236 I CB -0.269 37.762 38.000 0.053 0.000 1.078 236 I HN 0.183 nan 8.210 nan 0.000 0.417 237 L N 0.756 121.982 121.223 0.004 0.000 2.046 237 L HA -0.180 4.165 4.340 0.008 0.000 0.208 237 L C 2.764 179.589 176.870 -0.074 0.000 1.077 237 L CA 2.479 57.289 54.840 -0.049 0.000 0.747 237 L CB -1.737 40.334 42.059 0.021 0.000 0.896 237 L HN 0.418 nan 8.230 nan 0.000 0.432 238 T N -3.387 111.149 114.554 -0.030 0.000 3.160 238 T HA 0.193 4.548 4.350 0.008 0.000 0.257 238 T C 1.281 175.960 174.700 -0.035 0.000 1.147 238 T CA 0.400 62.481 62.100 -0.031 0.000 1.064 238 T CB -0.482 68.381 68.868 -0.009 0.000 0.949 238 T HN 0.456 nan 8.240 nan 0.000 0.526 239 G N 2.180 110.958 108.800 -0.036 0.000 2.314 239 G HA2 -0.208 3.757 3.960 0.008 0.000 0.292 239 G HA3 -0.208 3.757 3.960 0.008 0.000 0.292 239 G C 0.142 175.034 174.900 -0.014 0.000 1.059 239 G CA -0.045 45.036 45.100 -0.030 0.000 0.982 239 G HN 0.492 nan 8.290 nan 0.000 0.505 240 K N 0.261 120.659 120.400 -0.004 0.000 3.084 240 K HA 0.379 4.704 4.320 0.008 0.000 0.210 240 K C 0.234 176.840 176.600 0.010 0.000 1.137 240 K CA 0.266 56.555 56.287 0.002 0.000 1.010 240 K CB 0.883 33.385 32.500 0.003 0.000 0.806 240 K HN 0.531 nan 8.250 nan 0.000 0.460 241 T N -0.577 113.984 114.554 0.011 0.000 3.348 241 T HA 0.067 4.422 4.350 0.008 0.000 0.328 241 T C -1.037 173.674 174.700 0.018 0.000 0.913 241 T CA -0.290 61.821 62.100 0.018 0.000 1.043 241 T CB 0.741 69.624 68.868 0.025 0.000 1.021 241 T HN 0.122 nan 8.240 nan 0.000 0.461 242 T N 4.337 118.901 114.554 0.017 0.000 2.761 242 T HA 0.411 4.766 4.350 0.008 0.000 0.287 242 T C -0.333 174.380 174.700 0.022 0.000 0.931 242 T CA 0.629 62.739 62.100 0.017 0.000 1.164 242 T CB -0.242 68.635 68.868 0.015 0.000 0.876 242 T HN 0.873 nan 8.240 nan 0.000 0.534 243 D N 3.073 123.488 120.400 0.025 0.000 3.899 243 D HA -0.038 4.607 4.640 0.008 0.000 0.168 243 D C -0.497 175.825 176.300 0.036 0.000 1.210 243 D CA -0.717 53.301 54.000 0.030 0.000 1.557 243 D CB -1.199 39.620 40.800 0.031 0.000 1.004 243 D HN 0.691 nan 8.370 nan 0.000 0.866 244 K N -0.276 120.146 120.400 0.036 0.000 7.076 244 K HA -0.125 4.200 4.320 0.008 0.000 0.747 244 K C -0.844 175.784 176.600 0.047 0.000 2.505 244 K CA 0.891 57.205 56.287 0.044 0.000 1.814 244 K CB -0.861 31.671 32.500 0.053 0.000 2.142 244 K HN 0.564 nan 8.250 nan 0.000 0.274 245 S N 5.640 121.366 115.700 0.044 0.000 2.601 245 S HA 0.673 5.148 4.470 0.008 0.000 0.271 245 S C -2.047 172.594 174.600 0.068 0.000 1.305 245 S CA -0.734 57.487 58.200 0.035 0.000 1.022 245 S CB 0.578 63.784 63.200 0.010 0.000 0.940 245 S HN 0.510 nan 8.310 nan 0.000 0.525 246 P HA 0.205 nan 4.420 nan 0.000 0.275 246 P C -0.927 176.462 177.300 0.149 0.000 1.227 246 P CA -0.432 62.743 63.100 0.125 0.000 0.781 246 P CB 0.250 32.026 31.700 0.126 0.000 0.906 247 F N 3.378 123.379 119.950 0.086 0.000 2.456 247 F HA 0.177 4.705 4.527 0.003 0.000 0.358 247 F C -0.089 175.791 175.800 0.133 0.000 1.095 247 F CA -0.308 57.741 58.000 0.083 0.000 1.216 247 F CB 0.725 39.765 39.000 0.066 0.000 1.125 247 F HN 0.023 nan 8.300 nan 0.000 0.549 248 V N 8.518 127.988 119.914 -0.740 0.000 2.372 248 V HA 0.165 4.290 4.120 0.008 0.000 0.261 248 V C 0.329 176.176 176.094 -0.412 0.000 1.055 248 V CA -0.315 61.769 62.300 -0.360 0.000 0.930 248 V CB 0.258 31.943 31.823 -0.231 0.000 1.031 248 V HN 0.531 nan 8.190 nan 0.000 0.479 249 I N 6.490 127.035 120.570 -0.042 0.000 2.312 249 I HA 0.285 4.460 4.170 0.008 0.000 0.290 249 I C 0.383 176.438 176.117 -0.103 0.000 1.008 249 I CA -0.184 61.096 61.300 -0.033 0.000 1.226 249 I CB 0.781 38.777 38.000 -0.007 0.000 1.371 249 I HN 0.840 nan 8.210 nan 0.000 0.468 250 Y N 4.951 125.055 120.300 -0.327 0.000 2.729 250 Y HA 0.340 4.902 4.550 0.020 0.000 0.266 250 Y C -0.593 175.177 175.900 -0.216 0.000 1.064 250 Y CA -0.614 57.358 58.100 -0.213 0.000 1.251 250 Y CB 0.609 39.038 38.460 -0.051 0.000 1.379 250 Y HN 0.525 nan 8.280 nan 0.000 0.569 251 D N -0.790 118.867 120.400 -1.238 0.000 2.694 251 D HA 0.082 4.727 4.640 0.008 0.000 0.260 251 D C 0.387 176.403 176.300 -0.473 0.000 1.250 251 D CA -0.482 53.044 54.000 -0.791 0.000 0.763 251 D CB 0.813 41.020 40.800 -0.988 0.000 1.311 251 D HN 0.036 nan 8.370 nan 0.000 0.420 252 M N 1.300 120.828 119.600 -0.121 0.000 2.147 252 M HA -0.203 4.282 4.480 0.008 0.000 0.253 252 M C 1.619 177.880 176.300 -0.064 0.000 1.075 252 M CA 2.122 57.405 55.300 -0.029 0.000 1.085 252 M CB -1.050 31.568 32.600 0.030 0.000 1.305 252 M HN 0.662 nan 8.290 nan 0.000 0.409 253 N N -0.842 117.822 118.700 -0.061 0.000 2.244 253 N HA -0.117 4.628 4.740 0.008 0.000 0.183 253 N C 1.353 176.871 175.510 0.013 0.000 1.016 253 N CA 1.717 54.759 53.050 -0.013 0.000 0.866 253 N CB 0.082 38.576 38.487 0.012 0.000 0.980 253 N HN 0.553 nan 8.380 nan 0.000 0.430 254 S N 0.675 116.365 115.700 -0.016 0.000 2.395 254 S HA -0.072 4.403 4.470 0.008 0.000 0.225 254 S C 2.022 176.703 174.600 0.135 0.000 1.027 254 S CA 0.194 58.464 58.200 0.117 0.000 0.965 254 S CB -0.440 62.844 63.200 0.139 0.000 0.812 254 S HN 0.240 nan 8.310 nan 0.000 0.482 255 L N 1.448 122.637 121.223 -0.058 0.000 2.083 255 L HA 0.078 4.423 4.340 0.008 0.000 0.209 255 L C 2.242 179.109 176.870 -0.006 0.000 1.083 255 L CA 1.689 56.500 54.840 -0.049 0.000 0.752 255 L CB -0.892 41.072 42.059 -0.158 0.000 0.899 255 L HN 0.149 nan 8.230 nan 0.000 0.433 256 M N -1.012 118.582 119.600 -0.011 0.000 2.108 256 M HA -0.220 4.264 4.480 0.008 0.000 0.261 256 M C 2.303 178.582 176.300 -0.036 0.000 1.066 256 M CA 1.923 57.214 55.300 -0.015 0.000 1.107 256 M CB -1.046 31.550 32.600 -0.008 0.000 1.356 256 M HN 0.358 nan 8.290 nan 0.000 0.406 257 M N -1.025 118.563 119.600 -0.021 0.000 2.394 257 M HA -0.023 4.462 4.480 0.008 0.000 0.264 257 M C 1.800 177.918 176.300 -0.304 0.000 1.073 257 M CA 1.102 56.349 55.300 -0.089 0.000 1.111 257 M CB -0.702 31.917 32.600 0.031 0.000 1.401 257 M HN 0.354 nan 8.290 nan 0.000 0.448 258 G N 0.522 109.169 108.800 -0.255 0.000 2.990 258 G HA2 0.033 3.998 3.960 0.008 0.000 0.206 258 G HA3 0.033 3.998 3.960 0.008 0.000 0.206 258 G C 0.639 175.387 174.900 -0.253 0.000 1.169 258 G CA 0.477 45.308 45.100 -0.448 0.000 0.819 258 G HN 0.613 nan 8.290 nan 0.000 0.517 259 E N 1.273 121.371 120.200 -0.170 0.000 3.063 259 E HA -0.127 4.228 4.350 0.008 0.000 0.224 259 E C 0.915 177.485 176.600 -0.049 0.000 0.925 259 E CA 0.974 57.329 56.400 -0.075 0.000 0.851 259 E CB -0.996 28.678 29.700 -0.042 0.000 1.023 259 E HN 0.467 nan 8.360 nan 0.000 0.390 260 D N -0.733 119.646 120.400 -0.034 0.000 2.527 260 D HA 0.194 4.839 4.640 0.008 0.000 0.224 260 D C 0.195 176.506 176.300 0.019 0.000 1.217 260 D CA 1.027 55.029 54.000 0.002 0.000 0.819 260 D CB 0.332 41.154 40.800 0.036 0.000 1.061 260 D HN 0.559 nan 8.370 nan 0.000 0.515 261 K N 0.125 120.531 120.400 0.010 0.000 2.723 261 K HA 0.739 5.064 4.320 0.008 0.000 0.229 261 K C 0.576 177.175 176.600 -0.001 0.000 1.022 261 K CA 0.039 56.333 56.287 0.011 0.000 1.045 261 K CB -0.611 31.911 32.500 0.037 0.000 1.227 261 K HN 0.830 nan 8.250 nan 0.000 0.516 262 I N 0.436 120.996 120.570 -0.016 0.000 5.546 262 I HA -0.184 3.991 4.170 0.008 0.000 0.126 262 I C 0.487 176.600 176.117 -0.007 0.000 1.814 262 I CA 1.741 63.032 61.300 -0.017 0.000 2.037 262 I CB -2.833 35.162 38.000 -0.009 0.000 3.357 262 I HN 0.697 nan 8.210 nan 0.000 0.169 263 K N -1.629 118.768 120.400 -0.004 0.000 1.911 263 K HA 0.572 4.897 4.320 0.008 0.000 0.312 263 K C 1.167 177.787 176.600 0.033 0.000 0.948 263 K CA 0.353 56.652 56.287 0.020 0.000 0.568 263 K CB -0.048 32.471 32.500 0.032 0.000 3.466 263 K HN 0.715 nan 8.250 nan 0.000 1.230 264 F N 3.567 123.465 119.950 -0.085 0.000 2.176 264 F HA -0.240 4.292 4.527 0.008 0.000 0.301 264 F C 1.365 177.076 175.800 -0.148 0.000 1.071 264 F CA 1.851 59.791 58.000 -0.102 0.000 1.289 264 F CB -0.171 38.767 39.000 -0.104 0.000 1.028 264 F HN 0.221 nan 8.300 nan 0.000 0.494 265 K N -0.898 119.311 120.400 -0.317 0.000 2.822 265 K HA 0.022 4.347 4.320 0.008 0.000 0.237 265 K C -0.051 176.215 176.600 -0.557 0.000 1.128 265 K CA 0.098 56.062 56.287 -0.538 0.000 1.317 265 K CB -0.451 31.881 32.500 -0.279 0.000 1.759 265 K HN -0.004 nan 8.250 nan 0.000 0.520 266 H N 0.584 119.572 119.070 -0.137 0.000 2.551 266 H HA 0.229 4.790 4.556 0.009 0.000 0.321 266 H C -0.408 174.868 175.328 -0.086 0.000 1.028 266 H CA -0.658 55.325 56.048 -0.108 0.000 1.215 266 H CB 0.250 29.959 29.762 -0.088 0.000 1.414 266 H HN 0.267 nan 8.280 nan 0.000 0.480 267 I N 3.381 123.965 120.570 0.023 0.000 3.115 267 I HA -0.161 4.014 4.170 0.008 0.000 0.298 267 I C 0.996 177.091 176.117 -0.037 0.000 1.162 267 I CA 0.717 62.009 61.300 -0.014 0.000 1.648 267 I CB -0.392 37.601 38.000 -0.013 0.000 1.551 267 I HN 0.555 nan 8.210 nan 0.000 0.764 268 T N 3.812 118.322 114.554 -0.074 0.000 3.174 268 T HA 0.157 4.511 4.350 0.008 0.000 0.252 268 T C -1.788 172.739 174.700 -0.288 0.000 0.984 268 T CA 0.009 62.009 62.100 -0.167 0.000 1.113 268 T CB -0.324 68.459 68.868 -0.142 0.000 1.088 268 T HN 0.382 nan 8.240 nan 0.000 0.442 269 P HA 0.153 nan 4.420 nan 0.000 0.262 269 P C -1.046 176.158 177.300 -0.160 0.000 1.182 269 P CA -0.025 62.955 63.100 -0.200 0.000 0.761 269 P CB 0.275 31.928 31.700 -0.078 0.000 0.795 270 L N -0.342 120.788 121.223 -0.155 0.000 2.264 270 L HA 0.716 5.061 4.340 0.008 0.000 0.289 270 L C 0.256 177.130 176.870 0.007 0.000 1.044 270 L CA -0.824 53.976 54.840 -0.067 0.000 0.807 270 L CB -0.571 41.458 42.059 -0.050 0.000 1.192 270 L HN 0.860 nan 8.230 nan 0.000 0.425 271 Q N 1.520 121.326 119.800 0.010 0.000 3.068 271 Q HA 0.154 4.499 4.340 0.008 0.000 0.122 271 Q C -0.660 175.347 176.000 0.012 0.000 1.148 271 Q CA 0.236 56.054 55.803 0.024 0.000 0.988 271 Q CB -1.852 26.915 28.738 0.049 0.000 2.626 271 Q HN 0.869 nan 8.270 nan 0.000 0.521 272 E N 0.852 121.057 120.200 0.009 0.000 2.829 272 E HA 0.438 4.793 4.350 0.008 0.000 0.350 272 E C 0.463 177.065 176.600 0.004 0.000 1.119 272 E CA 0.111 56.514 56.400 0.006 0.000 0.764 272 E CB 1.054 30.755 29.700 0.001 0.000 1.576 272 E HN 0.964 nan 8.360 nan 0.000 0.379 273 Q N 0.679 120.481 119.800 0.004 0.000 2.108 273 Q HA -0.452 3.893 4.340 0.008 0.000 0.376 273 Q C 1.131 177.125 176.000 -0.009 0.000 1.048 273 Q CA 2.595 58.397 55.803 -0.003 0.000 0.965 273 Q CB -1.324 27.413 28.738 -0.001 0.000 2.066 273 Q HN 0.470 nan 8.270 nan 0.000 0.828 274 S N -0.741 114.955 115.700 -0.007 0.000 2.220 274 S HA -0.313 4.162 4.470 0.008 0.000 0.222 274 S C 0.082 174.673 174.600 -0.015 0.000 1.257 274 S CA 2.608 60.803 58.200 -0.008 0.000 1.822 274 S CB -0.480 62.718 63.200 -0.003 0.000 2.557 274 S HN 0.475 nan 8.310 nan 0.000 0.609 275 K N 0.636 121.022 120.400 -0.023 0.000 3.320 275 K HA 0.336 4.661 4.320 0.008 0.000 0.194 275 K C -0.627 175.933 176.600 -0.067 0.000 1.085 275 K CA -0.123 56.141 56.287 -0.039 0.000 0.901 275 K CB 0.977 33.455 32.500 -0.036 0.000 0.765 275 K HN 0.465 nan 8.250 nan 0.000 0.480 276 E N -0.411 119.753 120.200 -0.059 0.000 8.389 276 E HA -0.168 4.187 4.350 0.008 0.000 0.468 276 E C 0.269 176.820 176.600 -0.082 0.000 0.993 276 E CA 0.397 56.748 56.400 -0.081 0.000 1.743 276 E CB 0.068 29.687 29.700 -0.134 0.000 0.996 276 E HN 0.108 nan 8.360 nan 0.000 0.262 277 V N 2.508 122.385 119.914 -0.061 0.000 2.407 277 V HA -0.244 3.881 4.120 0.008 0.000 0.248 277 V C 2.064 178.110 176.094 -0.081 0.000 1.055 277 V CA 3.194 65.485 62.300 -0.016 0.000 1.049 277 V CB -0.463 31.396 31.823 0.061 0.000 0.662 277 V HN 0.742 nan 8.190 nan 0.000 0.455 278 A N 0.046 122.722 122.820 -0.239 0.000 1.858 278 A HA -0.202 4.123 4.320 0.008 0.000 0.216 278 A C 2.148 179.499 177.584 -0.388 0.000 1.190 278 A CA 2.157 53.919 52.037 -0.458 0.000 0.617 278 A CB -0.781 17.604 19.000 -1.026 0.000 0.827 278 A HN 0.571 nan 8.150 nan 0.000 0.443 279 I N -0.788 119.566 120.570 -0.361 0.000 2.264 279 I HA -0.220 3.955 4.170 0.008 0.000 0.248 279 I C 2.322 178.483 176.117 0.073 0.000 1.111 279 I CA 1.291 62.504 61.300 -0.145 0.000 1.382 279 I CB -0.322 37.604 38.000 -0.123 0.000 1.060 279 I HN 0.139 nan 8.210 nan 0.000 0.418 280 R N 0.812 121.326 120.500 0.023 0.000 2.148 280 R HA -0.171 4.174 4.340 0.008 0.000 0.230 280 R C 2.272 178.638 176.300 0.110 0.000 1.120 280 R CA 2.391 58.531 56.100 0.065 0.000 0.902 280 R CB -1.327 29.003 30.300 0.050 0.000 0.839 280 R HN 0.423 nan 8.270 nan 0.000 0.431 281 I N 0.038 120.673 120.570 0.107 0.000 2.194 281 I HA -0.328 3.847 4.170 0.008 0.000 0.246 281 I C 2.313 178.513 176.117 0.139 0.000 1.093 281 I CA 1.599 62.973 61.300 0.124 0.000 1.355 281 I CB -0.434 37.640 38.000 0.124 0.000 1.046 281 I HN 0.120 nan 8.210 nan 0.000 0.413 282 F N 1.821 121.779 119.950 0.012 0.000 2.095 282 F HA -0.299 4.233 4.527 0.008 0.000 0.298 282 F C 2.578 178.403 175.800 0.042 0.000 1.104 282 F CA 1.886 59.893 58.000 0.012 0.000 1.232 282 F CB -0.389 38.655 39.000 0.074 0.000 0.987 282 F HN 0.061 nan 8.300 nan 0.000 0.475 283 Q N -0.006 119.911 119.800 0.196 0.000 2.172 283 Q HA -0.031 4.314 4.340 0.008 0.000 0.200 283 Q C 2.556 178.579 176.000 0.039 0.000 0.964 283 Q CA 1.042 56.889 55.803 0.074 0.000 0.855 283 Q CB -0.703 28.156 28.738 0.203 0.000 0.918 283 Q HN 0.615 nan 8.270 nan 0.000 0.444 284 G N 0.548 109.387 108.800 0.064 0.000 2.440 284 G HA2 -0.273 3.692 3.960 0.008 0.000 0.218 284 G HA3 -0.273 3.692 3.960 0.008 0.000 0.218 284 G C 1.438 176.400 174.900 0.103 0.000 1.154 284 G CA 1.049 46.201 45.100 0.087 0.000 0.767 284 G HN 0.380 nan 8.290 nan 0.000 0.552 285 C N -0.363 118.950 119.300 0.022 0.000 2.457 285 C HA 0.033 4.498 4.460 0.008 0.000 0.278 285 C C 2.741 177.703 174.990 -0.046 0.000 1.309 285 C CA 0.845 59.860 59.018 -0.005 0.000 1.735 285 C CB -0.844 26.878 27.740 -0.030 0.000 1.992 285 C HN 0.560 nan 8.230 nan 0.000 0.493 286 Q N -0.220 119.506 119.800 -0.123 0.000 2.096 286 Q HA -0.237 4.108 4.340 0.008 0.000 0.204 286 Q C 1.991 177.955 176.000 -0.059 0.000 0.982 286 Q CA 1.847 57.571 55.803 -0.132 0.000 0.850 286 Q CB -0.276 28.330 28.738 -0.220 0.000 0.901 286 Q HN 0.758 nan 8.270 nan 0.000 0.422 287 F N 0.672 120.557 119.950 -0.109 0.000 2.146 287 F HA -0.176 4.357 4.527 0.009 0.000 0.298 287 F C 2.270 178.009 175.800 -0.102 0.000 1.096 287 F CA 1.436 59.379 58.000 -0.094 0.000 1.275 287 F CB 0.002 38.980 39.000 -0.036 0.000 1.008 287 F HN -0.038 nan 8.300 nan 0.000 0.480 288 R N 0.382 120.855 120.500 -0.046 0.000 2.115 288 R HA -0.087 4.257 4.340 0.008 0.000 0.230 288 R C 2.333 178.488 176.300 -0.241 0.000 1.111 288 R CA 1.679 57.694 56.100 -0.143 0.000 0.976 288 R CB -1.192 29.113 30.300 0.009 0.000 0.870 288 R HN 0.303 nan 8.270 nan 0.000 0.445 289 S N -0.920 114.653 115.700 -0.213 0.000 2.368 289 S HA -0.032 4.443 4.470 0.008 0.000 0.224 289 S C 1.738 176.143 174.600 -0.324 0.000 1.029 289 S CA 1.212 59.264 58.200 -0.247 0.000 0.988 289 S CB -0.185 62.919 63.200 -0.160 0.000 0.838 289 S HN 0.195 nan 8.310 nan 0.000 0.462 290 V N 1.786 121.467 119.914 -0.389 0.000 2.515 290 V HA -0.111 4.014 4.120 0.008 0.000 0.250 290 V C 2.325 178.175 176.094 -0.407 0.000 1.058 290 V CA 1.674 63.707 62.300 -0.445 0.000 1.064 290 V CB -0.543 30.912 31.823 -0.613 0.000 0.675 290 V HN 0.511 nan 8.190 nan 0.000 0.461 291 E N 0.053 119.964 120.200 -0.483 0.000 2.107 291 E HA -0.121 4.234 4.350 0.008 0.000 0.191 291 E C 2.335 178.790 176.600 -0.241 0.000 0.982 291 E CA 1.133 57.304 56.400 -0.380 0.000 0.809 291 E CB -0.215 29.223 29.700 -0.438 0.000 0.756 291 E HN 0.602 nan 8.360 nan 0.000 0.459 292 A N 1.083 123.765 122.820 -0.230 0.000 1.898 292 A HA -0.121 4.204 4.320 0.008 0.000 0.216 292 A C 2.499 179.995 177.584 -0.148 0.000 1.181 292 A CA 0.935 52.882 52.037 -0.150 0.000 0.620 292 A CB -0.639 18.245 19.000 -0.192 0.000 0.819 292 A HN 0.095 nan 8.150 nan 0.000 0.442 293 V N 0.320 120.104 119.914 -0.218 0.000 2.332 293 V HA -0.366 3.759 4.120 0.008 0.000 0.248 293 V C 2.668 178.674 176.094 -0.146 0.000 1.055 293 V CA 2.429 64.609 62.300 -0.199 0.000 1.038 293 V CB -0.966 30.719 31.823 -0.230 0.000 0.651 293 V HN 0.686 nan 8.190 nan 0.000 0.450 294 Q N -0.491 119.216 119.800 -0.154 0.000 2.119 294 Q HA -0.215 4.130 4.340 0.008 0.000 0.201 294 Q C 2.232 178.148 176.000 -0.139 0.000 0.972 294 Q CA 1.698 57.421 55.803 -0.133 0.000 0.847 294 Q CB -0.188 28.467 28.738 -0.138 0.000 0.903 294 Q HN 0.717 nan 8.270 nan 0.000 0.433 295 E N 0.808 120.919 120.200 -0.149 0.000 2.047 295 E HA -0.139 4.216 4.350 0.008 0.000 0.191 295 E C 2.024 178.489 176.600 -0.225 0.000 0.987 295 E CA 0.897 57.157 56.400 -0.233 0.000 0.799 295 E CB -0.091 29.500 29.700 -0.182 0.000 0.752 295 E HN 0.327 nan 8.360 nan 0.000 0.449 296 I N 1.194 121.756 120.570 -0.013 0.000 2.226 296 I HA -0.259 3.916 4.170 0.008 0.000 0.245 296 I C 2.414 178.518 176.117 -0.022 0.000 1.100 296 I CA 1.108 62.461 61.300 0.088 0.000 1.374 296 I CB -0.449 37.581 38.000 0.049 0.000 1.057 296 I HN 0.103 nan 8.210 nan 0.000 0.413 297 T N 0.237 114.742 114.554 -0.082 0.000 2.720 297 T HA -0.156 4.199 4.350 0.008 0.000 0.268 297 T C 1.832 176.458 174.700 -0.123 0.000 1.037 297 T CA 1.288 63.328 62.100 -0.100 0.000 1.144 297 T CB -0.157 68.665 68.868 -0.076 0.000 0.864 297 T HN 0.296 nan 8.240 nan 0.000 0.444 298 E N 0.445 120.568 120.200 -0.128 0.000 2.047 298 E HA -0.085 4.270 4.350 0.008 0.000 0.191 298 E C 1.882 178.394 176.600 -0.147 0.000 0.987 298 E CA 0.980 57.298 56.400 -0.136 0.000 0.799 298 E CB -0.655 28.949 29.700 -0.160 0.000 0.752 298 E HN 0.624 nan 8.360 nan 0.000 0.449 299 Y N 1.629 121.747 120.300 -0.303 0.000 2.165 299 Y HA -0.235 4.320 4.550 0.009 0.000 0.286 299 Y C 2.246 178.021 175.900 -0.208 0.000 1.155 299 Y CA 1.664 59.605 58.100 -0.265 0.000 1.164 299 Y CB -0.487 37.816 38.460 -0.262 0.000 0.978 299 Y HN 0.018 nan 8.280 nan 0.000 0.513 300 A N 0.151 122.766 122.820 -0.342 0.000 1.972 300 A HA -0.211 4.114 4.320 0.008 0.000 0.219 300 A C 2.126 179.286 177.584 -0.706 0.000 1.169 300 A CA 1.877 53.491 52.037 -0.704 0.000 0.635 300 A CB -0.578 17.861 19.000 -0.935 0.000 0.810 300 A HN 0.521 nan 8.150 nan 0.000 0.446 301 K N 0.426 120.606 120.400 -0.366 0.000 2.442 301 K HA -0.057 4.268 4.320 0.008 0.000 0.198 301 K C 1.906 178.460 176.600 -0.076 0.000 1.042 301 K CA 1.134 57.360 56.287 -0.102 0.000 0.958 301 K CB -0.044 32.438 32.500 -0.030 0.000 0.766 301 K HN 0.650 nan 8.250 nan 0.000 0.474 302 S N 0.069 115.659 115.700 -0.184 0.000 2.524 302 S HA 0.123 4.598 4.470 0.008 0.000 0.216 302 S C 0.656 175.263 174.600 0.011 0.000 0.987 302 S CA -0.401 57.757 58.200 -0.069 0.000 0.909 302 S CB -0.136 62.966 63.200 -0.163 0.000 0.781 302 S HN 0.080 nan 8.310 nan 0.000 0.521 303 I N 3.418 123.901 120.570 -0.146 0.000 2.505 303 I HA 0.224 4.399 4.170 0.008 0.000 0.287 303 I C -2.463 173.678 176.117 0.040 0.000 1.104 303 I CA -2.199 59.066 61.300 -0.058 0.000 1.387 303 I CB 0.290 38.223 38.000 -0.110 0.000 1.404 303 I HN -0.011 nan 8.210 nan 0.000 0.528 304 P HA -0.030 nan 4.420 nan 0.000 0.256 304 P C 0.869 178.187 177.300 0.030 0.000 1.173 304 P CA 0.899 63.986 63.100 -0.023 0.000 0.768 304 P CB 0.409 32.058 31.700 -0.084 0.000 0.758 305 G N 2.817 111.640 108.800 0.039 0.000 2.232 305 G HA2 -0.361 3.604 3.960 0.008 0.000 0.226 305 G HA3 -0.361 3.604 3.960 0.008 0.000 0.226 305 G C 0.827 175.760 174.900 0.055 0.000 0.996 305 G CA 0.101 45.222 45.100 0.035 0.000 0.626 305 G HN 0.484 nan 8.290 nan 0.000 0.509 306 F N 2.283 122.214 119.950 -0.031 0.000 2.102 306 F HA -0.011 4.521 4.527 0.008 0.000 0.298 306 F C 2.705 178.489 175.800 -0.027 0.000 1.105 306 F CA 3.059 61.042 58.000 -0.029 0.000 1.239 306 F CB -0.148 38.828 39.000 -0.039 0.000 0.991 306 F HN 0.438 nan 8.300 nan 0.000 0.474 307 V N -1.989 118.000 119.914 0.125 0.000 3.305 307 V HA -0.126 3.999 4.120 0.008 0.000 0.269 307 V C 1.144 177.200 176.094 -0.063 0.000 1.157 307 V CA 1.963 64.280 62.300 0.029 0.000 1.157 307 V CB -1.445 30.432 31.823 0.089 0.000 0.772 307 V HN 0.408 nan 8.190 nan 0.000 0.498 308 N N 0.190 118.847 118.700 -0.071 0.000 2.412 308 N HA 0.309 5.054 4.740 0.008 0.000 0.184 308 N C 0.332 175.777 175.510 -0.108 0.000 1.101 308 N CA -0.128 52.880 53.050 -0.070 0.000 0.881 308 N CB 0.085 38.546 38.487 -0.042 0.000 0.969 308 N HN 0.450 nan 8.380 nan 0.000 0.459 309 L N 0.459 121.569 121.223 -0.188 0.000 2.439 309 L HA 0.123 4.468 4.340 0.008 0.000 0.261 309 L C 0.719 177.478 176.870 -0.185 0.000 1.153 309 L CA -0.678 54.039 54.840 -0.205 0.000 0.808 309 L CB 0.418 42.287 42.059 -0.316 0.000 1.126 309 L HN 0.162 nan 8.230 nan 0.000 0.460 310 D N 1.107 121.423 120.400 -0.139 0.000 2.583 310 D HA -0.105 4.540 4.640 0.008 0.000 0.232 310 D C 0.862 177.085 176.300 -0.130 0.000 1.128 310 D CA -0.079 53.857 54.000 -0.107 0.000 0.859 310 D CB 1.045 41.797 40.800 -0.080 0.000 1.169 310 D HN 0.409 nan 8.370 nan 0.000 0.481 311 L N 5.838 127.002 121.223 -0.098 0.000 2.081 311 L HA -0.227 4.118 4.340 0.008 0.000 0.212 311 L C 1.816 178.643 176.870 -0.072 0.000 1.080 311 L CA 1.689 56.477 54.840 -0.088 0.000 0.754 311 L CB -0.649 41.380 42.059 -0.050 0.000 0.893 311 L HN 0.477 nan 8.230 nan 0.000 0.433 312 N N -0.151 118.516 118.700 -0.055 0.000 2.166 312 N HA -0.186 4.559 4.740 0.008 0.000 0.186 312 N C 1.395 176.883 175.510 -0.038 0.000 1.019 312 N CA 1.692 54.722 53.050 -0.034 0.000 0.856 312 N CB -0.275 38.197 38.487 -0.026 0.000 0.993 312 N HN 0.470 nan 8.380 nan 0.000 0.426 313 D N 1.058 121.416 120.400 -0.070 0.000 2.149 313 D HA -0.066 4.579 4.640 0.008 0.000 0.201 313 D C 2.004 178.247 176.300 -0.096 0.000 0.972 313 D CA 0.639 54.594 54.000 -0.075 0.000 0.835 313 D CB -0.145 40.595 40.800 -0.099 0.000 0.966 313 D HN 0.353 nan 8.370 nan 0.000 0.476 314 Q N 0.194 119.881 119.800 -0.189 0.000 2.061 314 Q HA -0.117 4.228 4.340 0.008 0.000 0.204 314 Q C 2.337 178.377 176.000 0.067 0.000 0.984 314 Q CA 1.029 56.694 55.803 -0.230 0.000 0.846 314 Q CB -0.056 28.494 28.738 -0.313 0.000 0.902 314 Q HN 0.158 nan 8.270 nan 0.000 0.421 315 V N 0.567 120.498 119.914 0.028 0.000 2.295 315 V HA -0.276 3.848 4.120 0.008 0.000 0.246 315 V C 2.221 178.349 176.094 0.056 0.000 1.049 315 V CA 2.219 64.547 62.300 0.046 0.000 1.024 315 V CB -0.863 30.970 31.823 0.016 0.000 0.648 315 V HN 0.455 nan 8.190 nan 0.000 0.447 316 T N 0.496 115.087 114.554 0.063 0.000 2.708 316 T HA -0.135 4.220 4.350 0.008 0.000 0.266 316 T C 1.883 176.689 174.700 0.177 0.000 1.037 316 T CA 1.567 63.742 62.100 0.125 0.000 1.146 316 T CB -0.320 68.612 68.868 0.106 0.000 0.865 316 T HN 0.306 nan 8.240 nan 0.000 0.435 317 L N 0.214 121.520 121.223 0.139 0.000 2.079 317 L HA -0.088 4.257 4.340 0.008 0.000 0.210 317 L C 2.389 179.348 176.870 0.147 0.000 1.081 317 L CA 0.727 55.665 54.840 0.164 0.000 0.752 317 L CB -0.552 41.644 42.059 0.229 0.000 0.896 317 L HN 0.222 nan 8.230 nan 0.000 0.433 318 L N 0.022 121.326 121.223 0.135 0.000 2.072 318 L HA -0.157 4.188 4.340 0.008 0.000 0.205 318 L C 2.539 179.391 176.870 -0.030 0.000 1.079 318 L CA 1.568 56.437 54.840 0.049 0.000 0.752 318 L CB -1.013 41.077 42.059 0.052 0.000 0.906 318 L HN 0.216 nan 8.230 nan 0.000 0.436 319 K N -1.138 119.235 120.400 -0.046 0.000 2.044 319 K HA -0.245 4.080 4.320 0.008 0.000 0.210 319 K C 2.161 178.588 176.600 -0.290 0.000 1.049 319 K CA 1.991 58.163 56.287 -0.192 0.000 0.927 319 K CB -0.234 32.120 32.500 -0.244 0.000 0.713 319 K HN 0.250 nan 8.250 nan 0.000 0.443 320 Y N -0.765 119.470 120.300 -0.108 0.000 2.448 320 Y HA 0.096 4.651 4.550 0.009 0.000 0.289 320 Y C 2.349 178.202 175.900 -0.078 0.000 1.114 320 Y CA 0.877 58.879 58.100 -0.164 0.000 1.235 320 Y CB -0.009 38.272 38.460 -0.299 0.000 1.045 320 Y HN 0.215 nan 8.280 nan 0.000 0.554 321 G N -0.848 107.992 108.800 0.066 0.000 2.453 321 G HA2 -0.137 3.828 3.960 0.008 0.000 0.215 321 G HA3 -0.137 3.828 3.960 0.008 0.000 0.215 321 G C 1.778 176.642 174.900 -0.059 0.000 1.147 321 G CA 0.725 45.835 45.100 0.018 0.000 0.802 321 G HN 0.193 nan 8.290 nan 0.000 0.535 322 V N 0.980 120.823 119.914 -0.118 0.000 2.250 322 V HA -0.343 3.782 4.120 0.008 0.000 0.253 322 V C 2.538 178.401 176.094 -0.385 0.000 1.065 322 V CA 2.653 64.801 62.300 -0.254 0.000 1.039 322 V CB -0.673 30.951 31.823 -0.332 0.000 0.647 322 V HN 0.542 nan 8.190 nan 0.000 0.446 323 H N -0.603 118.303 119.070 -0.275 0.000 2.428 323 H HA -0.072 4.488 4.556 0.008 0.000 0.296 323 H C 2.317 177.348 175.328 -0.495 0.000 1.062 323 H CA 1.426 57.191 56.048 -0.473 0.000 1.350 323 H CB 0.005 29.556 29.762 -0.352 0.000 1.403 323 H HN 0.552 nan 8.280 nan 0.000 0.533 324 E N 0.320 120.467 120.200 -0.087 0.000 2.110 324 E HA -0.146 4.209 4.350 0.008 0.000 0.193 324 E C 1.896 178.425 176.600 -0.119 0.000 0.988 324 E CA 1.092 57.470 56.400 -0.038 0.000 0.804 324 E CB 0.013 29.724 29.700 0.018 0.000 0.745 324 E HN 0.518 nan 8.360 nan 0.000 0.458 325 I N 0.865 121.334 120.570 -0.170 0.000 2.353 325 I HA -0.223 3.952 4.170 0.008 0.000 0.248 325 I C 2.355 178.332 176.117 -0.233 0.000 1.119 325 I CA 0.834 62.029 61.300 -0.176 0.000 1.417 325 I CB -0.169 37.732 38.000 -0.165 0.000 1.078 325 I HN 0.097 nan 8.210 nan 0.000 0.421 326 I N -0.036 120.318 120.570 -0.360 0.000 2.226 326 I HA -0.316 3.859 4.170 0.008 0.000 0.245 326 I C 2.382 178.336 176.117 -0.272 0.000 1.100 326 I CA 1.612 62.677 61.300 -0.391 0.000 1.374 326 I CB -0.353 37.306 38.000 -0.569 0.000 1.057 326 I HN 0.173 nan 8.210 nan 0.000 0.413 327 Y N 0.546 120.773 120.300 -0.123 0.000 2.314 327 Y HA -0.132 4.422 4.550 0.008 0.000 0.293 327 Y C 2.825 178.703 175.900 -0.037 0.000 1.129 327 Y CA 0.817 58.846 58.100 -0.118 0.000 1.201 327 Y CB -1.509 36.810 38.460 -0.235 0.000 0.999 327 Y HN 0.100 nan 8.280 nan 0.000 0.541 328 T N 0.152 114.738 114.554 0.054 0.000 2.674 328 T HA -0.196 4.159 4.350 0.008 0.000 0.265 328 T C 1.980 176.668 174.700 -0.020 0.000 1.039 328 T CA 1.757 63.845 62.100 -0.020 0.000 1.150 328 T CB -0.327 68.569 68.868 0.046 0.000 0.864 328 T HN 0.270 nan 8.240 nan 0.000 0.427 329 M N 0.331 119.902 119.600 -0.048 0.000 2.319 329 M HA 0.063 4.548 4.480 0.008 0.000 0.265 329 M C 2.228 178.518 176.300 -0.017 0.000 1.068 329 M CA 0.794 56.056 55.300 -0.064 0.000 1.118 329 M CB -0.448 32.023 32.600 -0.215 0.000 1.395 329 M HN 0.148 nan 8.290 nan 0.000 0.435 330 L N 1.191 122.416 121.223 0.003 0.000 2.083 330 L HA -0.080 4.265 4.340 0.008 0.000 0.209 330 L C 2.576 179.473 176.870 0.045 0.000 1.083 330 L CA 1.918 56.774 54.840 0.026 0.000 0.752 330 L CB -0.779 41.320 42.059 0.066 0.000 0.899 330 L HN 0.214 nan 8.230 nan 0.000 0.433 331 A N -1.539 121.324 122.820 0.071 0.000 1.978 331 A HA -0.214 4.111 4.320 0.008 0.000 0.220 331 A C 2.390 180.045 177.584 0.118 0.000 1.170 331 A CA 1.975 54.065 52.037 0.088 0.000 0.636 331 A CB -0.894 18.143 19.000 0.062 0.000 0.810 331 A HN 0.533 nan 8.150 nan 0.000 0.448 332 S N -0.351 115.417 115.700 0.114 0.000 2.419 332 S HA -0.018 4.457 4.470 0.008 0.000 0.233 332 S C 1.407 176.077 174.600 0.117 0.000 1.016 332 S CA 1.190 59.461 58.200 0.119 0.000 0.974 332 S CB -0.306 62.957 63.200 0.104 0.000 0.786 332 S HN 0.560 nan 8.310 nan 0.000 0.492 333 L N 0.293 121.581 121.223 0.107 0.000 2.592 333 L HA 0.274 4.619 4.340 0.008 0.000 0.227 333 L C 0.399 177.381 176.870 0.188 0.000 1.127 333 L CA 0.098 55.018 54.840 0.134 0.000 0.884 333 L CB -0.394 41.725 42.059 0.100 0.000 1.065 333 L HN 0.254 nan 8.230 nan 0.000 0.457 334 M N 0.033 119.744 119.600 0.184 0.000 2.762 334 M HA 0.394 4.879 4.480 0.008 0.000 0.306 334 M C -0.534 175.942 176.300 0.293 0.000 1.223 334 M CA -0.402 55.062 55.300 0.273 0.000 0.896 334 M CB 2.174 34.905 32.600 0.219 0.000 1.684 334 M HN 0.101 nan 8.290 nan 0.000 0.491 335 N N -1.240 117.678 118.700 0.364 0.000 2.934 335 N HA 0.361 5.106 4.740 0.008 0.000 0.253 335 N C -0.683 174.973 175.510 0.243 0.000 1.466 335 N CA -0.913 52.294 53.050 0.262 0.000 0.858 335 N CB 1.838 40.463 38.487 0.230 0.000 1.459 335 N HN 0.484 nan 8.380 nan 0.000 0.532 336 K N -0.550 119.935 120.400 0.142 0.000 2.218 336 K HA -0.143 4.182 4.320 0.008 0.000 0.205 336 K C 0.192 176.769 176.600 -0.039 0.000 1.046 336 K CA 1.926 58.249 56.287 0.061 0.000 0.933 336 K CB -0.141 32.383 32.500 0.040 0.000 0.728 336 K HN 0.443 nan 8.250 nan 0.000 0.454 337 D N -1.070 119.355 120.400 0.042 0.000 2.355 337 D HA 0.093 4.738 4.640 0.008 0.000 0.206 337 D C 0.915 177.189 176.300 -0.044 0.000 1.010 337 D CA 0.622 54.632 54.000 0.018 0.000 0.875 337 D CB 0.972 41.854 40.800 0.137 0.000 0.966 337 D HN 0.289 nan 8.370 nan 0.000 0.512 338 G N -0.267 108.559 108.800 0.043 0.000 2.342 338 G HA2 0.373 4.338 3.960 0.008 0.000 0.297 338 G HA3 0.373 4.338 3.960 0.008 0.000 0.297 338 G C -2.089 172.773 174.900 -0.064 0.000 1.313 338 G CA -0.369 44.584 45.100 -0.245 0.000 0.830 338 G HN 0.042 nan 8.290 nan 0.000 0.506 339 V N 0.222 119.942 119.914 -0.323 0.000 2.735 339 V HA 0.745 4.870 4.120 0.008 0.000 0.310 339 V C -0.171 175.841 176.094 -0.137 0.000 1.061 339 V CA -0.949 61.308 62.300 -0.072 0.000 0.913 339 V CB 1.502 33.336 31.823 0.019 0.000 1.005 339 V HN 0.776 nan 8.190 nan 0.000 0.428 340 L N 6.700 128.035 121.223 0.187 0.000 2.426 340 L HA 0.481 4.826 4.340 0.008 0.000 0.271 340 L C -0.055 176.905 176.870 0.150 0.000 1.169 340 L CA -0.011 54.992 54.840 0.272 0.000 0.836 340 L CB 1.018 43.240 42.059 0.271 0.000 1.112 340 L HN 0.707 nan 8.230 nan 0.000 0.465 341 I N -1.128 119.537 120.570 0.159 0.000 2.619 341 I HA 0.524 4.699 4.170 0.008 0.000 0.292 341 I C -0.415 175.782 176.117 0.132 0.000 1.100 341 I CA -0.645 60.732 61.300 0.128 0.000 1.043 341 I CB 2.149 40.221 38.000 0.120 0.000 1.239 341 I HN 0.592 nan 8.210 nan 0.000 0.420 342 S N 3.737 119.510 115.700 0.120 0.000 3.956 342 S HA -0.122 4.353 4.470 0.008 0.000 0.543 342 S C 0.475 175.140 174.600 0.109 0.000 0.751 342 S CA 0.864 59.133 58.200 0.114 0.000 1.360 342 S CB -1.394 61.866 63.200 0.101 0.000 0.824 342 S HN 1.088 nan 8.310 nan 0.000 0.719 343 E N -0.917 119.346 120.200 0.105 0.000 3.313 343 E HA -0.346 4.009 4.350 0.008 0.000 0.283 343 E C 1.086 177.741 176.600 0.092 0.000 0.941 343 E CA 1.451 57.905 56.400 0.089 0.000 0.907 343 E CB -1.489 28.261 29.700 0.083 0.000 1.458 343 E HN 1.929 nan 8.360 nan 0.000 0.463 344 G N -0.427 108.439 108.800 0.110 0.000 2.179 344 G HA2 -0.336 3.629 3.960 0.008 0.000 0.220 344 G HA3 -0.336 3.629 3.960 0.008 0.000 0.220 344 G C 0.510 175.488 174.900 0.131 0.000 0.990 344 G CA 0.312 45.486 45.100 0.123 0.000 0.646 344 G HN 0.337 nan 8.290 nan 0.000 0.517 345 Q N 0.121 119.995 119.800 0.123 0.000 2.500 345 Q HA 0.356 4.701 4.340 0.008 0.000 0.213 345 Q C 1.391 177.491 176.000 0.166 0.000 0.974 345 Q CA 0.862 56.740 55.803 0.125 0.000 0.918 345 Q CB 0.236 29.035 28.738 0.102 0.000 0.980 345 Q HN 0.797 nan 8.270 nan 0.000 0.505 346 G N -0.222 108.696 108.800 0.197 0.000 2.721 346 G HA2 0.534 4.499 3.960 0.008 0.000 0.296 346 G HA3 0.534 4.499 3.960 0.008 0.000 0.296 346 G C -2.113 172.984 174.900 0.330 0.000 1.383 346 G CA -0.651 44.602 45.100 0.256 0.000 0.788 346 G HN 0.077 nan 8.290 nan 0.000 0.500 347 F N 0.550 120.571 119.950 0.119 0.000 2.915 347 F HA 0.614 5.145 4.527 0.008 0.000 0.350 347 F C -0.510 175.357 175.800 0.112 0.000 1.248 347 F CA -0.734 57.328 58.000 0.104 0.000 1.084 347 F CB 1.803 40.838 39.000 0.059 0.000 1.391 347 F HN 0.419 nan 8.300 nan 0.000 0.548 348 M N 5.173 124.641 119.600 -0.221 0.000 2.144 348 M HA 0.320 4.805 4.480 0.008 0.000 0.356 348 M C 0.170 176.347 176.300 -0.204 0.000 1.217 348 M CA -0.461 54.793 55.300 -0.076 0.000 1.087 348 M CB 1.382 34.053 32.600 0.119 0.000 1.609 348 M HN 0.729 nan 8.290 nan 0.000 0.467 349 T N 0.879 115.444 114.554 0.019 0.000 2.913 349 T HA 0.238 4.593 4.350 0.008 0.000 0.297 349 T C 0.980 175.719 174.700 0.065 0.000 1.029 349 T CA -0.557 61.561 62.100 0.030 0.000 1.104 349 T CB 1.121 70.108 68.868 0.198 0.000 0.964 349 T HN 0.895 nan 8.240 nan 0.000 0.532 350 R N 1.162 121.553 120.500 -0.181 0.000 2.105 350 R HA -0.158 4.187 4.340 0.008 0.000 0.239 350 R C 2.244 178.495 176.300 -0.081 0.000 1.135 350 R CA 1.991 57.859 56.100 -0.386 0.000 0.967 350 R CB -0.285 29.449 30.300 -0.943 0.000 0.861 350 R HN 0.947 nan 8.270 nan 0.000 0.442 351 E N -0.639 119.561 120.200 0.000 0.000 2.077 351 E HA -0.222 4.133 4.350 0.008 0.000 0.193 351 E C 1.663 178.337 176.600 0.124 0.000 0.989 351 E CA 1.371 57.814 56.400 0.071 0.000 0.800 351 E CB -0.192 29.583 29.700 0.126 0.000 0.746 351 E HN 0.370 nan 8.360 nan 0.000 0.452 352 F N 1.054 121.027 119.950 0.038 0.000 2.113 352 F HA -0.137 4.386 4.527 -0.007 0.000 0.297 352 F C 1.850 177.678 175.800 0.047 0.000 1.103 352 F CA 1.272 59.279 58.000 0.012 0.000 1.248 352 F CB -0.344 38.648 39.000 -0.012 0.000 0.999 352 F HN -0.025 nan 8.300 nan 0.000 0.475 353 L N 0.481 121.653 121.223 -0.086 0.000 2.127 353 L HA -0.247 4.098 4.340 0.008 0.000 0.211 353 L C 2.573 179.399 176.870 -0.073 0.000 1.089 353 L CA 1.811 56.578 54.840 -0.121 0.000 0.757 353 L CB -0.716 41.446 42.059 0.172 0.000 0.899 353 L HN 0.162 nan 8.230 nan 0.000 0.434 354 K N -0.093 120.301 120.400 -0.010 0.000 2.211 354 K HA -0.150 4.175 4.320 0.008 0.000 0.203 354 K C 2.157 178.739 176.600 -0.030 0.000 1.050 354 K CA 1.419 57.714 56.287 0.012 0.000 0.945 354 K CB 0.042 32.557 32.500 0.025 0.000 0.732 354 K HN 0.347 nan 8.250 nan 0.000 0.451 355 S N 0.244 115.888 115.700 -0.093 0.000 2.562 355 S HA 0.084 4.559 4.470 0.008 0.000 0.221 355 S C 0.821 175.343 174.600 -0.130 0.000 0.975 355 S CA -0.402 57.745 58.200 -0.089 0.000 0.918 355 S CB -0.396 62.768 63.200 -0.060 0.000 0.772 355 S HN 0.153 nan 8.310 nan 0.000 0.531 356 L N 2.354 123.460 121.223 -0.195 0.000 2.489 356 L HA 0.094 4.439 4.340 0.008 0.000 0.285 356 L C 1.172 178.037 176.870 -0.008 0.000 1.259 356 L CA -0.247 54.506 54.840 -0.144 0.000 0.828 356 L CB 0.201 42.210 42.059 -0.083 0.000 1.094 356 L HN 0.457 nan 8.230 nan 0.000 0.524 357 R N 1.850 122.359 120.500 0.015 0.000 2.707 357 R HA 0.182 4.527 4.340 0.008 0.000 0.270 357 R C 0.388 176.796 176.300 0.181 0.000 1.083 357 R CA -0.687 55.454 56.100 0.068 0.000 1.182 357 R CB 0.498 30.817 30.300 0.032 0.000 1.084 357 R HN 0.469 nan 8.270 nan 0.000 0.528 358 K N -0.156 120.316 120.400 0.120 0.000 1.895 358 K HA -0.239 4.086 4.320 0.008 0.000 0.109 358 K C -1.181 175.461 176.600 0.070 0.000 1.156 358 K CA 1.670 58.016 56.287 0.099 0.000 0.435 358 K CB -2.525 30.047 32.500 0.121 0.000 0.569 358 K HN 0.793 nan 8.250 nan 0.000 0.960 359 P HA -0.026 nan 4.420 nan 0.000 0.231 359 P C 1.631 178.886 177.300 -0.075 0.000 1.168 359 P CA 1.269 64.288 63.100 -0.135 0.000 0.779 359 P CB -0.128 31.409 31.700 -0.271 0.000 0.844 360 F N 1.544 121.585 119.950 0.152 0.000 2.161 360 F HA -0.061 4.474 4.527 0.014 0.000 0.300 360 F C 2.607 178.559 175.800 0.254 0.000 1.089 360 F CA 1.769 59.960 58.000 0.319 0.000 1.282 360 F CB -1.569 37.514 39.000 0.139 0.000 1.010 360 F HN -0.000 nan 8.300 nan 0.000 0.485 361 G N -1.026 107.926 108.800 0.254 0.000 2.708 361 G HA2 -0.130 3.835 3.960 0.008 0.000 0.210 361 G HA3 -0.130 3.835 3.960 0.008 0.000 0.210 361 G C 0.764 175.718 174.900 0.090 0.000 1.141 361 G CA 0.664 45.840 45.100 0.128 0.000 0.788 361 G HN 0.269 nan 8.290 nan 0.000 0.531 362 D N -0.666 119.757 120.400 0.038 0.000 2.395 362 D HA 0.151 4.796 4.640 0.008 0.000 0.213 362 D C 1.143 177.390 176.300 -0.087 0.000 1.110 362 D CA -0.415 53.553 54.000 -0.054 0.000 0.835 362 D CB 0.141 40.846 40.800 -0.159 0.000 0.965 362 D HN 0.247 nan 8.370 nan 0.000 0.505 363 F N 0.755 120.721 119.950 0.028 0.000 2.149 363 F HA -0.028 4.502 4.527 0.006 0.000 0.294 363 F C 2.299 178.137 175.800 0.064 0.000 1.095 363 F CA 0.863 58.894 58.000 0.052 0.000 1.276 363 F CB -0.000 39.060 39.000 0.100 0.000 1.023 363 F HN -0.109 nan 8.300 nan 0.000 0.480 364 M N -0.572 119.199 119.600 0.286 0.000 2.288 364 M HA -0.086 4.399 4.480 0.008 0.000 0.266 364 M C 2.035 178.453 176.300 0.195 0.000 1.072 364 M CA 1.038 56.442 55.300 0.173 0.000 1.132 364 M CB -1.115 31.618 32.600 0.221 0.000 1.386 364 M HN 0.039 nan 8.290 nan 0.000 0.432 365 E N 0.906 121.248 120.200 0.237 0.000 2.086 365 E HA -0.164 4.191 4.350 0.008 0.000 0.200 365 E C -0.845 175.854 176.600 0.165 0.000 1.012 365 E CA 1.942 58.485 56.400 0.238 0.000 0.812 365 E CB -1.360 28.419 29.700 0.132 0.000 0.743 365 E HN 0.227 nan 8.360 nan 0.000 0.453 366 P HA -0.112 nan 4.420 nan 0.000 0.217 366 P C 0.758 178.076 177.300 0.031 0.000 1.150 366 P CA 1.695 64.811 63.100 0.027 0.000 0.832 366 P CB 0.086 31.758 31.700 -0.046 0.000 0.787 367 K N -1.609 118.770 120.400 -0.035 0.000 2.097 367 K HA -0.050 4.275 4.320 0.008 0.000 0.205 367 K C 1.722 178.329 176.600 0.011 0.000 1.050 367 K CA 1.288 57.523 56.287 -0.088 0.000 0.938 367 K CB -1.059 31.296 32.500 -0.242 0.000 0.718 367 K HN 0.077 nan 8.250 nan 0.000 0.442 368 F N 1.548 121.552 119.950 0.090 0.000 2.146 368 F HA -0.107 4.425 4.527 0.007 0.000 0.298 368 F C 1.940 177.796 175.800 0.093 0.000 1.096 368 F CA 1.263 59.316 58.000 0.089 0.000 1.275 368 F CB -0.314 38.727 39.000 0.067 0.000 1.008 368 F HN 0.110 nan 8.300 nan 0.000 0.480 369 E N -0.662 119.703 120.200 0.275 0.000 2.085 369 E HA -0.267 4.088 4.350 0.008 0.000 0.194 369 E C 2.070 178.787 176.600 0.195 0.000 0.994 369 E CA 1.588 58.103 56.400 0.193 0.000 0.801 369 E CB -0.495 29.294 29.700 0.148 0.000 0.743 369 E HN 0.398 nan 8.360 nan 0.000 0.453 370 F N 1.478 121.465 119.950 0.061 0.000 2.102 370 F HA -0.146 4.385 4.527 0.007 0.000 0.298 370 F C 2.185 178.051 175.800 0.110 0.000 1.105 370 F CA 1.401 59.434 58.000 0.055 0.000 1.239 370 F CB -0.424 38.564 39.000 -0.019 0.000 0.991 370 F HN -0.052 nan 8.300 nan 0.000 0.474 371 A N 0.063 122.897 122.820 0.024 0.000 1.902 371 A HA -0.132 4.193 4.320 0.008 0.000 0.217 371 A C 2.329 179.924 177.584 0.017 0.000 1.181 371 A CA 2.082 54.103 52.037 -0.026 0.000 0.623 371 A CB -1.433 17.628 19.000 0.100 0.000 0.818 371 A HN 0.289 nan 8.150 nan 0.000 0.443 372 V N 0.292 120.252 119.914 0.077 0.000 2.255 372 V HA -0.322 3.803 4.120 0.008 0.000 0.247 372 V C 2.471 178.567 176.094 0.002 0.000 1.051 372 V CA 2.513 64.851 62.300 0.063 0.000 1.018 372 V CB -0.766 31.108 31.823 0.084 0.000 0.641 372 V HN 0.578 nan 8.190 nan 0.000 0.445 373 K N -0.884 119.506 120.400 -0.017 0.000 2.097 373 K HA -0.177 4.148 4.320 0.008 0.000 0.206 373 K C 2.095 178.630 176.600 -0.108 0.000 1.049 373 K CA 1.788 58.047 56.287 -0.046 0.000 0.933 373 K CB -0.337 32.156 32.500 -0.013 0.000 0.717 373 K HN 0.424 nan 8.250 nan 0.000 0.442 374 F N 2.295 122.023 119.950 -0.370 0.000 2.163 374 F HA -0.095 4.437 4.527 0.008 0.000 0.297 374 F C 1.500 177.146 175.800 -0.257 0.000 1.094 374 F CA 1.403 59.144 58.000 -0.431 0.000 1.290 374 F CB -0.139 38.381 39.000 -0.800 0.000 1.017 374 F HN 0.034 nan 8.300 nan 0.000 0.483 375 N N -0.141 118.526 118.700 -0.054 0.000 2.381 375 N HA -0.092 4.653 4.740 0.008 0.000 0.182 375 N C 1.847 177.286 175.510 -0.119 0.000 1.025 375 N CA 0.560 53.575 53.050 -0.060 0.000 0.888 375 N CB -0.206 38.301 38.487 0.033 0.000 0.965 375 N HN 0.319 nan 8.380 nan 0.000 0.438 376 A N 0.895 123.640 122.820 -0.125 0.000 2.070 376 A HA -0.062 4.263 4.320 0.008 0.000 0.220 376 A C 1.933 179.415 177.584 -0.169 0.000 1.159 376 A CA 0.846 52.815 52.037 -0.113 0.000 0.656 376 A CB -0.434 18.512 19.000 -0.090 0.000 0.800 376 A HN 0.231 nan 8.150 nan 0.000 0.453 377 L N -1.233 119.819 121.223 -0.284 0.000 2.478 377 L HA -0.028 4.317 4.340 0.008 0.000 0.223 377 L C 0.367 177.049 176.870 -0.313 0.000 1.140 377 L CA 0.565 55.195 54.840 -0.350 0.000 0.842 377 L CB -0.564 41.166 42.059 -0.548 0.000 0.953 377 L HN 0.461 nan 8.230 nan 0.000 0.452 378 E N 0.158 120.225 120.200 -0.222 0.000 2.360 378 E HA -0.218 4.137 4.350 0.008 0.000 0.238 378 E C -0.516 176.039 176.600 -0.075 0.000 1.186 378 E CA -0.097 56.238 56.400 -0.109 0.000 0.719 378 E CB -1.400 28.280 29.700 -0.033 0.000 1.236 378 E HN 0.196 nan 8.360 nan 0.000 0.386 379 L N 1.313 122.429 121.223 -0.179 0.000 2.417 379 L HA 0.206 4.551 4.340 0.008 0.000 0.268 379 L C 0.903 177.785 176.870 0.021 0.000 1.158 379 L CA 0.362 55.139 54.840 -0.105 0.000 0.819 379 L CB 0.395 42.321 42.059 -0.221 0.000 1.112 379 L HN 0.131 nan 8.230 nan 0.000 0.458 380 D N -0.895 119.545 120.400 0.067 0.000 2.494 380 D HA 0.178 4.823 4.640 0.008 0.000 0.259 380 D C 0.299 176.609 176.300 0.018 0.000 1.109 380 D CA -0.595 53.430 54.000 0.042 0.000 1.040 380 D CB 0.522 41.327 40.800 0.008 0.000 1.175 380 D HN 0.414 nan 8.370 nan 0.000 0.584 381 D N -0.582 119.837 120.400 0.031 0.000 2.182 381 D HA -0.171 4.474 4.640 0.008 0.000 0.201 381 D C 1.871 178.043 176.300 -0.213 0.000 0.986 381 D CA 1.896 55.862 54.000 -0.056 0.000 0.847 381 D CB -0.125 40.788 40.800 0.188 0.000 0.942 381 D HN 0.510 nan 8.370 nan 0.000 0.467 382 S N 0.599 116.224 115.700 -0.126 0.000 2.428 382 S HA -0.122 4.353 4.470 0.008 0.000 0.230 382 S C 1.478 176.038 174.600 -0.067 0.000 1.014 382 S CA 0.753 58.853 58.200 -0.166 0.000 0.957 382 S CB 0.063 63.013 63.200 -0.416 0.000 0.784 382 S HN 0.064 nan 8.310 nan 0.000 0.499 383 D N 2.276 122.658 120.400 -0.030 0.000 2.085 383 D HA 0.054 4.699 4.640 0.008 0.000 0.199 383 D C 2.102 178.449 176.300 0.079 0.000 0.981 383 D CA 1.037 55.062 54.000 0.042 0.000 0.834 383 D CB -0.596 40.235 40.800 0.051 0.000 0.992 383 D HN 0.345 nan 8.370 nan 0.000 0.457 384 L N 1.161 122.413 121.223 0.048 0.000 2.081 384 L HA -0.228 4.117 4.340 0.008 0.000 0.212 384 L C 2.604 179.543 176.870 0.114 0.000 1.080 384 L CA 1.245 56.174 54.840 0.149 0.000 0.754 384 L CB -0.549 41.588 42.059 0.129 0.000 0.893 384 L HN -0.021 nan 8.230 nan 0.000 0.433 385 A N 0.441 123.169 122.820 -0.153 0.000 1.908 385 A HA -0.208 4.117 4.320 0.008 0.000 0.218 385 A C 2.201 179.948 177.584 0.272 0.000 1.181 385 A CA 1.917 53.949 52.037 -0.008 0.000 0.627 385 A CB -0.664 18.290 19.000 -0.077 0.000 0.818 385 A HN 0.417 nan 8.150 nan 0.000 0.445 386 I N -2.286 118.421 120.570 0.228 0.000 2.286 386 I HA -0.145 4.029 4.170 0.008 0.000 0.245 386 I C 2.343 178.642 176.117 0.303 0.000 1.104 386 I CA 1.203 62.658 61.300 0.259 0.000 1.397 386 I CB -0.455 37.672 38.000 0.212 0.000 1.072 386 I HN 0.376 nan 8.210 nan 0.000 0.417 387 F N 2.236 122.285 119.950 0.164 0.000 2.091 387 F HA -0.247 4.285 4.527 0.008 0.000 0.299 387 F C 2.320 178.228 175.800 0.180 0.000 1.103 387 F CA 1.586 59.691 58.000 0.176 0.000 1.228 387 F CB -0.425 38.687 39.000 0.187 0.000 0.984 387 F HN -0.092 nan 8.300 nan 0.000 0.477 388 I N 0.064 120.705 120.570 0.118 0.000 2.208 388 I HA -0.346 3.829 4.170 0.008 0.000 0.245 388 I C 2.608 178.782 176.117 0.095 0.000 1.097 388 I CA 1.308 62.619 61.300 0.019 0.000 1.363 388 I CB -0.904 37.162 38.000 0.111 0.000 1.051 388 I HN 0.259 nan 8.210 nan 0.000 0.413 389 A N 0.150 123.110 122.820 0.234 0.000 1.969 389 A HA -0.108 4.216 4.320 0.008 0.000 0.218 389 A C 2.389 180.025 177.584 0.086 0.000 1.169 389 A CA 1.271 53.422 52.037 0.191 0.000 0.635 389 A CB -0.737 18.386 19.000 0.205 0.000 0.810 389 A HN 0.248 nan 8.150 nan 0.000 0.445 390 V N 0.264 120.213 119.914 0.058 0.000 2.407 390 V HA -0.253 3.872 4.120 0.008 0.000 0.248 390 V C 2.381 178.452 176.094 -0.039 0.000 1.055 390 V CA 1.917 64.238 62.300 0.035 0.000 1.049 390 V CB -0.626 31.243 31.823 0.077 0.000 0.662 390 V HN 0.576 nan 8.190 nan 0.000 0.455 391 I N -0.447 120.027 120.570 -0.159 0.000 2.226 391 I HA -0.242 3.933 4.170 0.008 0.000 0.245 391 I C 2.272 178.363 176.117 -0.044 0.000 1.100 391 I CA 1.734 62.937 61.300 -0.162 0.000 1.374 391 I CB -0.266 37.565 38.000 -0.282 0.000 1.057 391 I HN 0.247 nan 8.210 nan 0.000 0.413 392 I N 0.304 120.870 120.570 -0.007 0.000 2.179 392 I HA -0.232 3.943 4.170 0.008 0.000 0.242 392 I C 1.190 177.363 176.117 0.094 0.000 1.088 392 I CA 0.913 62.239 61.300 0.042 0.000 1.357 392 I CB -0.112 37.898 38.000 0.016 0.000 1.051 392 I HN 0.141 nan 8.210 nan 0.000 0.409 393 L N 1.961 123.238 121.223 0.090 0.000 2.672 393 L HA 0.143 4.488 4.340 0.008 0.000 0.238 393 L C 0.094 176.998 176.870 0.057 0.000 1.392 393 L CA 0.566 55.467 54.840 0.102 0.000 1.238 393 L CB -1.202 40.922 42.059 0.108 0.000 1.548 393 L HN 0.073 nan 8.230 nan 0.000 0.423 394 S N 0.121 115.845 115.700 0.039 0.000 2.422 394 S HA 0.350 4.825 4.470 0.008 0.000 0.298 394 S C 1.311 175.907 174.600 -0.007 0.000 1.118 394 S CA -0.420 57.788 58.200 0.012 0.000 1.083 394 S CB 1.609 64.807 63.200 -0.003 0.000 0.971 394 S HN 0.602 nan 8.310 nan 0.000 0.478 395 G N 1.598 110.394 108.800 -0.006 0.000 3.026 395 G HA2 -0.030 3.935 3.960 0.008 0.000 0.208 395 G HA3 -0.030 3.935 3.960 0.008 0.000 0.208 395 G C 0.569 175.443 174.900 -0.043 0.000 1.169 395 G CA -0.147 44.941 45.100 -0.021 0.000 0.788 395 G HN 0.761 nan 8.290 nan 0.000 0.533 396 D N -0.345 120.021 120.400 -0.057 0.000 2.402 396 D HA 0.060 4.705 4.640 0.008 0.000 0.216 396 D C 0.535 176.739 176.300 -0.160 0.000 1.128 396 D CA -0.489 53.464 54.000 -0.078 0.000 0.833 396 D CB 0.203 40.976 40.800 -0.045 0.000 0.971 396 D HN -0.086 nan 8.370 nan 0.000 0.503 397 R N 1.592 121.962 120.500 -0.216 0.000 2.438 397 R HA 0.332 4.677 4.340 0.008 0.000 0.287 397 R C -2.377 173.677 176.300 -0.411 0.000 1.077 397 R CA -1.976 53.855 56.100 -0.449 0.000 1.034 397 R CB -0.397 29.661 30.300 -0.403 0.000 0.993 397 R HN 0.082 nan 8.270 nan 0.000 0.459 398 P HA 0.027 nan 4.420 nan 0.000 0.265 398 P C 0.665 177.876 177.300 -0.148 0.000 1.193 398 P CA 0.774 63.702 63.100 -0.287 0.000 0.765 398 P CB 0.516 32.061 31.700 -0.258 0.000 0.823 399 G N 1.821 110.582 108.800 -0.065 0.000 2.176 399 G HA2 -0.247 3.718 3.960 0.008 0.000 0.253 399 G HA3 -0.247 3.718 3.960 0.008 0.000 0.253 399 G C 0.039 174.925 174.900 -0.023 0.000 0.979 399 G CA -0.433 44.657 45.100 -0.017 0.000 0.641 399 G HN 0.457 nan 8.290 nan 0.000 0.530 400 L N 0.528 121.722 121.223 -0.048 0.000 2.453 400 L HA 0.274 4.619 4.340 0.008 0.000 0.272 400 L C 2.071 178.921 176.870 -0.034 0.000 1.182 400 L CA -0.394 54.421 54.840 -0.042 0.000 0.858 400 L CB 0.620 42.646 42.059 -0.054 0.000 1.120 400 L HN 0.102 nan 8.230 nan 0.000 0.474 401 L N 2.039 123.242 121.223 -0.032 0.000 2.145 401 L HA 0.073 4.417 4.340 0.008 0.000 0.201 401 L C 0.376 177.228 176.870 -0.030 0.000 1.075 401 L CA 0.731 55.554 54.840 -0.029 0.000 0.773 401 L CB -0.066 41.975 42.059 -0.030 0.000 0.936 401 L HN 0.655 nan 8.230 nan 0.000 0.451 402 N N -0.150 118.528 118.700 -0.037 0.000 2.626 402 N HA 0.175 4.920 4.740 0.008 0.000 0.249 402 N C 0.638 176.128 175.510 -0.033 0.000 1.021 402 N CA -0.062 52.967 53.050 -0.034 0.000 0.886 402 N CB 2.422 40.886 38.487 -0.038 0.000 1.149 402 N HN -0.185 nan 8.380 nan 0.000 0.517 403 V N 2.386 122.284 119.914 -0.027 0.000 2.323 403 V HA -0.202 3.923 4.120 0.008 0.000 0.244 403 V C 2.506 178.590 176.094 -0.016 0.000 1.041 403 V CA 1.514 63.801 62.300 -0.023 0.000 1.025 403 V CB -0.238 31.573 31.823 -0.021 0.000 0.656 403 V HN 0.615 nan 8.190 nan 0.000 0.451 404 K N 0.459 120.852 120.400 -0.013 0.000 2.034 404 K HA -0.241 4.083 4.320 0.008 0.000 0.214 404 K C -0.133 176.463 176.600 -0.006 0.000 1.051 404 K CA 2.379 58.662 56.287 -0.007 0.000 0.931 404 K CB -1.231 31.264 32.500 -0.007 0.000 0.715 404 K HN 0.388 nan 8.250 nan 0.000 0.446 405 P HA -0.161 nan 4.420 nan 0.000 0.216 405 P C 1.220 178.516 177.300 -0.007 0.000 1.153 405 P CA 1.460 64.550 63.100 -0.015 0.000 0.858 405 P CB -0.014 31.667 31.700 -0.032 0.000 0.789 406 I N -0.388 120.176 120.570 -0.010 0.000 2.179 406 I HA -0.233 3.942 4.170 0.008 0.000 0.242 406 I C 2.301 178.431 176.117 0.021 0.000 1.088 406 I CA 1.551 62.854 61.300 0.006 0.000 1.357 406 I CB -0.729 37.270 38.000 -0.003 0.000 1.051 406 I HN 0.008 nan 8.210 nan 0.000 0.409 407 E N 0.758 120.967 120.200 0.015 0.000 2.072 407 E HA -0.214 4.141 4.350 0.008 0.000 0.191 407 E C 1.678 178.296 176.600 0.030 0.000 0.985 407 E CA 1.262 57.676 56.400 0.023 0.000 0.801 407 E CB -0.210 29.500 29.700 0.017 0.000 0.750 407 E HN 0.493 nan 8.360 nan 0.000 0.452 408 D N 1.062 121.475 120.400 0.022 0.000 2.123 408 D HA -0.132 4.513 4.640 0.008 0.000 0.196 408 D C 2.046 178.365 176.300 0.033 0.000 0.992 408 D CA 0.865 54.880 54.000 0.024 0.000 0.833 408 D CB -0.245 40.563 40.800 0.014 0.000 0.954 408 D HN 0.186 nan 8.370 nan 0.000 0.455 409 I N 0.575 121.166 120.570 0.035 0.000 2.226 409 I HA -0.256 3.919 4.170 0.008 0.000 0.245 409 I C 2.583 178.737 176.117 0.062 0.000 1.100 409 I CA 0.924 62.252 61.300 0.047 0.000 1.374 409 I CB -0.212 37.821 38.000 0.056 0.000 1.057 409 I HN 0.016 nan 8.210 nan 0.000 0.413 410 Q N 0.813 120.651 119.800 0.064 0.000 2.124 410 Q HA -0.241 4.104 4.340 0.008 0.000 0.202 410 Q C 1.679 177.732 176.000 0.088 0.000 0.977 410 Q CA 1.705 57.554 55.803 0.078 0.000 0.850 410 Q CB 0.088 28.868 28.738 0.069 0.000 0.901 410 Q HN 0.434 nan 8.270 nan 0.000 0.429 411 D N 0.360 120.804 120.400 0.074 0.000 2.123 411 D HA -0.161 4.484 4.640 0.008 0.000 0.196 411 D C 1.555 177.901 176.300 0.077 0.000 0.992 411 D CA 1.018 55.066 54.000 0.079 0.000 0.833 411 D CB -0.329 40.507 40.800 0.058 0.000 0.954 411 D HN 0.308 nan 8.370 nan 0.000 0.455 412 N N 0.344 119.082 118.700 0.062 0.000 2.188 412 N HA -0.060 4.685 4.740 0.008 0.000 0.184 412 N C 2.129 177.682 175.510 0.072 0.000 1.018 412 N CA 0.335 53.418 53.050 0.054 0.000 0.858 412 N CB -0.298 38.213 38.487 0.041 0.000 0.989 412 N HN 0.264 nan 8.380 nan 0.000 0.426 413 L N 0.658 121.935 121.223 0.091 0.000 2.093 413 L HA -0.081 4.264 4.340 0.008 0.000 0.208 413 L C 2.250 179.208 176.870 0.147 0.000 1.085 413 L CA 0.700 55.610 54.840 0.116 0.000 0.755 413 L CB -0.427 41.706 42.059 0.124 0.000 0.904 413 L HN 0.096 nan 8.230 nan 0.000 0.435 414 L N -0.727 120.596 121.223 0.167 0.000 2.046 414 L HA -0.245 4.100 4.340 0.008 0.000 0.208 414 L C 2.719 179.678 176.870 0.148 0.000 1.077 414 L CA 1.397 56.391 54.840 0.256 0.000 0.747 414 L CB -0.467 41.763 42.059 0.285 0.000 0.896 414 L HN 0.340 nan 8.230 nan 0.000 0.432 415 Q N -0.529 119.311 119.800 0.067 0.000 2.167 415 Q HA -0.150 4.195 4.340 0.008 0.000 0.202 415 Q C 2.416 178.393 176.000 -0.039 0.000 0.970 415 Q CA 1.340 57.128 55.803 -0.025 0.000 0.855 415 Q CB -0.210 28.527 28.738 -0.002 0.000 0.911 415 Q HN 0.562 nan 8.270 nan 0.000 0.438 416 A N 1.081 123.913 122.820 0.021 0.000 1.873 416 A HA -0.173 4.152 4.320 0.008 0.000 0.215 416 A C 2.064 179.664 177.584 0.026 0.000 1.186 416 A CA 1.133 53.188 52.037 0.030 0.000 0.616 416 A CB -0.645 18.396 19.000 0.068 0.000 0.823 416 A HN 0.342 nan 8.150 nan 0.000 0.442 417 L N 0.292 121.560 121.223 0.075 0.000 2.012 417 L HA -0.187 4.158 4.340 0.008 0.000 0.210 417 L C 2.322 179.182 176.870 -0.016 0.000 1.073 417 L CA 2.849 57.759 54.840 0.117 0.000 0.748 417 L CB -0.732 41.501 42.059 0.289 0.000 0.891 417 L HN 0.632 nan 8.230 nan 0.000 0.431 418 E N -0.852 119.184 120.200 -0.274 0.000 2.058 418 E HA -0.288 4.067 4.350 0.008 0.000 0.194 418 E C 2.189 178.619 176.600 -0.282 0.000 0.997 418 E CA 1.739 57.752 56.400 -0.645 0.000 0.801 418 E CB -0.327 28.738 29.700 -1.059 0.000 0.746 418 E HN 0.450 nan 8.360 nan 0.000 0.450 419 L N 1.196 122.315 121.223 -0.172 0.000 2.056 419 L HA -0.173 4.172 4.340 0.008 0.000 0.207 419 L C 2.473 179.311 176.870 -0.053 0.000 1.078 419 L CA 2.129 56.911 54.840 -0.096 0.000 0.749 419 L CB -0.821 41.200 42.059 -0.063 0.000 0.901 419 L HN 0.204 nan 8.230 nan 0.000 0.433 420 Q N -0.230 119.554 119.800 -0.027 0.000 2.061 420 Q HA -0.212 4.133 4.340 0.008 0.000 0.204 420 Q C 2.063 178.080 176.000 0.029 0.000 0.984 420 Q CA 2.415 58.220 55.803 0.002 0.000 0.846 420 Q CB -0.589 28.168 28.738 0.031 0.000 0.902 420 Q HN 0.627 nan 8.270 nan 0.000 0.421 421 L N -0.187 121.064 121.223 0.046 0.000 2.056 421 L HA -0.156 4.189 4.340 0.008 0.000 0.207 421 L C 2.501 179.420 176.870 0.082 0.000 1.078 421 L CA 1.508 56.415 54.840 0.112 0.000 0.749 421 L CB -0.469 41.631 42.059 0.068 0.000 0.901 421 L HN 0.192 nan 8.230 nan 0.000 0.433 422 K N 0.294 120.697 120.400 0.005 0.000 2.032 422 K HA -0.165 4.160 4.320 0.008 0.000 0.209 422 K C 2.115 178.712 176.600 -0.006 0.000 1.048 422 K CA 1.344 57.627 56.287 -0.006 0.000 0.927 422 K CB -0.228 32.248 32.500 -0.040 0.000 0.712 422 K HN 0.218 nan 8.250 nan 0.000 0.441 423 L N 0.424 121.635 121.223 -0.021 0.000 2.072 423 L HA -0.159 4.186 4.340 0.008 0.000 0.205 423 L C 2.230 179.058 176.870 -0.070 0.000 1.079 423 L CA 1.222 56.038 54.840 -0.040 0.000 0.752 423 L CB -0.390 41.642 42.059 -0.044 0.000 0.906 423 L HN 0.316 nan 8.230 nan 0.000 0.436 424 N N -1.337 117.315 118.700 -0.081 0.000 2.354 424 N HA -0.094 4.651 4.740 0.008 0.000 0.179 424 N C -0.107 175.127 175.510 -0.460 0.000 1.021 424 N CA 0.342 53.249 53.050 -0.239 0.000 0.887 424 N CB 0.306 38.664 38.487 -0.214 0.000 0.974 424 N HN 0.363 nan 8.380 nan 0.000 0.437 425 H N -1.021 118.021 119.070 -0.047 0.000 2.439 425 H HA 0.197 4.758 4.556 0.008 0.000 0.228 425 H C -1.854 173.453 175.328 -0.036 0.000 1.423 425 H CA -1.328 54.694 56.048 -0.044 0.000 1.386 425 H CB 1.303 31.035 29.762 -0.050 0.000 1.641 425 H HN 0.212 nan 8.280 nan 0.000 0.508 426 P HA -0.184 nan 4.420 nan 0.000 0.219 426 P C 0.620 177.930 177.300 0.018 0.000 1.146 426 P CA 1.276 64.384 63.100 0.013 0.000 0.808 426 P CB 0.660 32.352 31.700 -0.013 0.000 0.779 427 E N -0.155 120.060 120.200 0.025 0.000 2.481 427 E HA 0.057 4.412 4.350 0.008 0.000 0.198 427 E C 0.257 176.869 176.600 0.019 0.000 1.027 427 E CA -0.105 56.305 56.400 0.017 0.000 0.900 427 E CB 0.248 29.954 29.700 0.009 0.000 0.993 427 E HN 0.259 nan 8.360 nan 0.000 0.482 428 S N 1.175 116.894 115.700 0.032 0.000 2.410 428 S HA 0.286 4.761 4.470 0.008 0.000 0.304 428 S C 0.182 174.783 174.600 0.001 0.000 1.095 428 S CA -0.921 57.282 58.200 0.006 0.000 1.089 428 S CB 1.110 64.302 63.200 -0.015 0.000 0.968 428 S HN 0.067 nan 8.310 nan 0.000 0.480 429 S N 3.209 118.908 115.700 -0.002 0.000 2.580 429 S HA 0.243 4.718 4.470 0.008 0.000 0.274 429 S C 0.473 175.074 174.600 0.002 0.000 1.329 429 S CA -0.570 57.633 58.200 0.004 0.000 1.036 429 S CB 0.278 63.480 63.200 0.004 0.000 0.919 429 S HN 0.729 nan 8.310 nan 0.000 0.515 430 Q N -0.704 119.109 119.800 0.022 0.000 2.450 430 Q HA -0.205 4.140 4.340 0.008 0.000 0.255 430 Q C 0.668 176.680 176.000 0.020 0.000 1.003 430 Q CA 0.823 56.646 55.803 0.033 0.000 1.097 430 Q CB -2.152 26.594 28.738 0.015 0.000 1.544 430 Q HN 0.837 nan 8.270 nan 0.000 0.531 431 L N -0.599 120.630 121.223 0.009 0.000 2.042 431 L HA -0.122 4.223 4.340 0.008 0.000 0.210 431 L C 1.894 178.777 176.870 0.022 0.000 1.076 431 L CA 2.268 57.084 54.840 -0.040 0.000 0.749 431 L CB -0.571 41.434 42.059 -0.091 0.000 0.893 431 L HN 0.321 nan 8.230 nan 0.000 0.432 432 F N 0.513 120.425 119.950 -0.064 0.000 2.091 432 F HA -0.239 4.293 4.527 0.008 0.000 0.299 432 F C 2.302 178.095 175.800 -0.012 0.000 1.103 432 F CA 1.619 59.601 58.000 -0.030 0.000 1.228 432 F CB -0.915 38.085 39.000 0.000 0.000 0.984 432 F HN 0.172 nan 8.300 nan 0.000 0.477 433 A N -0.071 122.721 122.820 -0.047 0.000 1.930 433 A HA -0.150 4.175 4.320 0.008 0.000 0.217 433 A C 2.245 179.763 177.584 -0.109 0.000 1.175 433 A CA 1.503 53.457 52.037 -0.138 0.000 0.627 433 A CB -0.595 18.385 19.000 -0.035 0.000 0.815 433 A HN 0.454 nan 8.150 nan 0.000 0.443 434 K N -0.897 119.455 120.400 -0.081 0.000 2.148 434 K HA -0.055 4.270 4.320 0.008 0.000 0.204 434 K C 1.824 178.359 176.600 -0.109 0.000 1.050 434 K CA 1.158 57.394 56.287 -0.084 0.000 0.942 434 K CB -0.250 32.189 32.500 -0.101 0.000 0.724 434 K HN 0.398 nan 8.250 nan 0.000 0.446 435 L N 1.199 122.327 121.223 -0.158 0.000 2.068 435 L HA -0.059 4.286 4.340 0.008 0.000 0.204 435 L C 1.822 178.667 176.870 -0.042 0.000 1.076 435 L CA 1.402 56.115 54.840 -0.211 0.000 0.753 435 L CB -0.273 41.614 42.059 -0.287 0.000 0.910 435 L HN 0.088 nan 8.230 nan 0.000 0.439 436 L N -0.643 120.532 121.223 -0.081 0.000 2.191 436 L HA -0.207 4.138 4.340 0.008 0.000 0.212 436 L C 2.556 179.468 176.870 0.070 0.000 1.103 436 L CA 1.192 56.034 54.840 0.004 0.000 0.769 436 L CB -0.603 41.324 42.059 -0.221 0.000 0.908 436 L HN 0.417 nan 8.230 nan 0.000 0.438 437 Q N 0.673 120.490 119.800 0.029 0.000 2.170 437 Q HA -0.193 4.152 4.340 0.008 0.000 0.203 437 Q C 2.027 178.118 176.000 0.151 0.000 0.976 437 Q CA 1.505 57.346 55.803 0.064 0.000 0.858 437 Q CB 0.026 28.784 28.738 0.034 0.000 0.907 437 Q HN 0.144 nan 8.270 nan 0.000 0.433 438 K N -0.222 120.311 120.400 0.222 0.000 2.280 438 K HA -0.062 4.262 4.320 0.008 0.000 0.202 438 K C 1.827 178.678 176.600 0.418 0.000 1.047 438 K CA 1.100 57.627 56.287 0.400 0.000 0.942 438 K CB -0.247 32.581 32.500 0.548 0.000 0.739 438 K HN 0.424 nan 8.250 nan 0.000 0.457 439 M N 0.379 120.194 119.600 0.358 0.000 2.394 439 M HA -0.109 4.376 4.480 0.008 0.000 0.264 439 M C 2.029 178.423 176.300 0.157 0.000 1.073 439 M CA 1.602 57.059 55.300 0.262 0.000 1.111 439 M CB -0.308 32.415 32.600 0.205 0.000 1.401 439 M HN 0.198 nan 8.290 nan 0.000 0.448 440 T N -2.882 111.755 114.554 0.137 0.000 3.044 440 T HA -0.032 4.323 4.350 0.008 0.000 0.255 440 T C 1.220 175.964 174.700 0.073 0.000 1.073 440 T CA 0.786 62.940 62.100 0.090 0.000 1.125 440 T CB -0.114 68.796 68.868 0.069 0.000 0.908 440 T HN 0.161 nan 8.240 nan 0.000 0.480 441 D N 1.416 121.883 120.400 0.112 0.000 2.178 441 D HA 0.013 4.658 4.640 0.008 0.000 0.202 441 D C 1.959 178.223 176.300 -0.059 0.000 0.974 441 D CA 0.444 54.496 54.000 0.086 0.000 0.841 441 D CB -0.225 40.724 40.800 0.248 0.000 0.953 441 D HN 0.251 nan 8.370 nan 0.000 0.478 442 L N 0.903 122.086 121.223 -0.067 0.000 2.141 442 L HA -0.069 4.276 4.340 0.008 0.000 0.209 442 L C 2.223 179.053 176.870 -0.067 0.000 1.094 442 L CA 1.187 55.918 54.840 -0.182 0.000 0.763 442 L CB -0.667 41.354 42.059 -0.063 0.000 0.908 442 L HN -0.017 nan 8.230 nan 0.000 0.437 443 R N -0.540 119.955 120.500 -0.008 0.000 2.081 443 R HA -0.178 4.167 4.340 0.008 0.000 0.235 443 R C 2.090 178.320 176.300 -0.117 0.000 1.131 443 R CA 1.127 57.212 56.100 -0.025 0.000 0.960 443 R CB -0.584 29.727 30.300 0.019 0.000 0.856 443 R HN 0.481 nan 8.270 nan 0.000 0.436 444 Q N 0.348 120.094 119.800 -0.090 0.000 2.119 444 Q HA -0.029 4.316 4.340 0.008 0.000 0.201 444 Q C 2.098 178.023 176.000 -0.126 0.000 0.972 444 Q CA 1.121 56.865 55.803 -0.099 0.000 0.847 444 Q CB -0.020 28.681 28.738 -0.060 0.000 0.903 444 Q HN 0.269 nan 8.270 nan 0.000 0.433 445 I N -0.577 119.891 120.570 -0.170 0.000 2.179 445 I HA -0.264 3.911 4.170 0.008 0.000 0.242 445 I C 2.102 178.126 176.117 -0.154 0.000 1.088 445 I CA 0.737 61.894 61.300 -0.239 0.000 1.357 445 I CB -0.181 37.547 38.000 -0.453 0.000 1.051 445 I HN 0.085 nan 8.210 nan 0.000 0.409 446 V N 0.829 120.713 119.914 -0.050 0.000 2.261 446 V HA -0.309 3.816 4.120 0.008 0.000 0.246 446 V C 2.762 178.859 176.094 0.005 0.000 1.047 446 V CA 2.595 64.952 62.300 0.095 0.000 1.015 446 V CB -1.236 30.668 31.823 0.135 0.000 0.642 446 V HN 0.667 nan 8.190 nan 0.000 0.446 447 T N -1.252 113.207 114.554 -0.158 0.000 2.746 447 T HA -0.278 4.077 4.350 0.008 0.000 0.267 447 T C 1.783 176.429 174.700 -0.090 0.000 1.039 447 T CA 1.837 63.835 62.100 -0.170 0.000 1.142 447 T CB -0.435 68.292 68.868 -0.235 0.000 0.866 447 T HN 0.628 nan 8.240 nan 0.000 0.444 448 E N 0.258 120.404 120.200 -0.089 0.000 2.110 448 E HA -0.288 4.067 4.350 0.008 0.000 0.193 448 E C 2.194 178.740 176.600 -0.089 0.000 0.988 448 E CA 1.332 57.674 56.400 -0.097 0.000 0.804 448 E CB -0.326 29.312 29.700 -0.103 0.000 0.745 448 E HN 0.811 nan 8.360 nan 0.000 0.458 449 H N -0.387 118.614 119.070 -0.116 0.000 2.357 449 H HA -0.053 4.508 4.556 0.008 0.000 0.301 449 H C 1.960 177.272 175.328 -0.027 0.000 1.082 449 H CA 1.793 57.814 56.048 -0.045 0.000 1.342 449 H CB -0.097 29.694 29.762 0.048 0.000 1.389 449 H HN 0.044 nan 8.280 nan 0.000 0.511 450 V N 0.788 120.715 119.914 0.021 0.000 2.332 450 V HA -0.305 3.820 4.120 0.008 0.000 0.248 450 V C 2.249 178.257 176.094 -0.143 0.000 1.055 450 V CA 2.234 64.487 62.300 -0.079 0.000 1.038 450 V CB -0.500 31.335 31.823 0.020 0.000 0.651 450 V HN 0.568 nan 8.190 nan 0.000 0.450 451 Q N -0.991 118.730 119.800 -0.132 0.000 2.050 451 Q HA -0.228 4.117 4.340 0.008 0.000 0.202 451 Q C 2.269 178.148 176.000 -0.201 0.000 0.980 451 Q CA 1.487 57.204 55.803 -0.144 0.000 0.840 451 Q CB -0.307 28.351 28.738 -0.133 0.000 0.898 451 Q HN 0.410 nan 8.270 nan 0.000 0.424 452 L N 0.544 121.587 121.223 -0.299 0.000 2.083 452 L HA -0.156 4.189 4.340 0.008 0.000 0.209 452 L C 2.019 178.738 176.870 -0.252 0.000 1.083 452 L CA 1.518 56.096 54.840 -0.436 0.000 0.752 452 L CB -0.489 41.019 42.059 -0.920 0.000 0.899 452 L HN 0.244 nan 8.230 nan 0.000 0.433 453 L N -1.393 119.729 121.223 -0.167 0.000 2.265 453 L HA -0.241 4.104 4.340 0.008 0.000 0.215 453 L C 2.383 179.190 176.870 -0.104 0.000 1.117 453 L CA 0.912 55.709 54.840 -0.072 0.000 0.782 453 L CB -0.367 41.561 42.059 -0.218 0.000 0.914 453 L HN 0.440 nan 8.230 nan 0.000 0.441 454 Q N -1.057 118.665 119.800 -0.131 0.000 2.187 454 Q HA -0.099 4.246 4.340 0.008 0.000 0.199 454 Q C 2.334 178.272 176.000 -0.104 0.000 0.957 454 Q CA 0.827 56.569 55.803 -0.103 0.000 0.857 454 Q CB 0.172 28.854 28.738 -0.093 0.000 0.929 454 Q HN 0.351 nan 8.270 nan 0.000 0.453 455 V N 1.033 120.864 119.914 -0.137 0.000 2.358 455 V HA -0.244 3.880 4.120 0.008 0.000 0.246 455 V C 2.109 178.117 176.094 -0.143 0.000 1.047 455 V CA 1.446 63.661 62.300 -0.143 0.000 1.035 455 V CB -0.360 31.349 31.823 -0.191 0.000 0.658 455 V HN 0.360 nan 8.190 nan 0.000 0.452 456 I N -0.133 120.336 120.570 -0.168 0.000 2.226 456 I HA -0.289 3.886 4.170 0.008 0.000 0.245 456 I C 2.588 178.637 176.117 -0.114 0.000 1.100 456 I CA 1.761 62.944 61.300 -0.194 0.000 1.374 456 I CB -0.352 37.516 38.000 -0.220 0.000 1.057 456 I HN 0.287 nan 8.210 nan 0.000 0.413 457 K N 1.116 121.465 120.400 -0.084 0.000 2.147 457 K HA -0.186 4.139 4.320 0.008 0.000 0.205 457 K C 2.032 178.604 176.600 -0.047 0.000 1.049 457 K CA 1.347 57.602 56.287 -0.054 0.000 0.936 457 K CB 0.141 32.615 32.500 -0.042 0.000 0.722 457 K HN 0.246 nan 8.250 nan 0.000 0.446 458 K N -0.667 119.699 120.400 -0.056 0.000 2.098 458 K HA -0.034 4.291 4.320 0.008 0.000 0.203 458 K C 1.855 178.431 176.600 -0.039 0.000 1.051 458 K CA 1.567 57.828 56.287 -0.044 0.000 0.957 458 K CB 0.133 32.604 32.500 -0.049 0.000 0.738 458 K HN 0.254 nan 8.250 nan 0.000 0.447 459 T N -0.261 114.263 114.554 -0.049 0.000 3.148 459 T HA 0.056 4.411 4.350 0.008 0.000 0.253 459 T C 0.033 174.725 174.700 -0.012 0.000 1.134 459 T CA 0.184 62.265 62.100 -0.032 0.000 1.051 459 T CB 0.065 68.910 68.868 -0.038 0.000 0.959 459 T HN -0.074 nan 8.240 nan 0.000 0.525 460 E N 1.431 121.619 120.200 -0.021 0.000 2.281 460 E HA 0.222 4.577 4.350 0.008 0.000 0.266 460 E C 0.483 177.071 176.600 -0.019 0.000 0.893 460 E CA -0.281 56.113 56.400 -0.010 0.000 0.798 460 E CB 1.641 31.340 29.700 -0.001 0.000 1.245 460 E HN 0.325 nan 8.360 nan 0.000 0.410 461 T N -1.666 112.881 114.554 -0.012 0.000 2.867 461 T HA -0.158 4.197 4.350 0.008 0.000 0.268 461 T C 0.736 175.431 174.700 -0.008 0.000 1.057 461 T CA 1.072 63.166 62.100 -0.009 0.000 1.136 461 T CB -0.167 68.697 68.868 -0.006 0.000 0.874 461 T HN 0.378 nan 8.240 nan 0.000 0.466 462 D N 0.873 121.266 120.400 -0.013 0.000 3.168 462 D HA 0.168 4.813 4.640 0.008 0.000 0.255 462 D C 1.242 177.527 176.300 -0.025 0.000 1.314 462 D CA -0.376 53.618 54.000 -0.010 0.000 0.900 462 D CB 0.097 40.892 40.800 -0.009 0.000 1.072 462 D HN 0.112 nan 8.370 nan 0.000 0.487 463 M N 1.349 120.933 119.600 -0.026 0.000 2.084 463 M HA -0.176 4.309 4.480 0.008 0.000 0.259 463 M C 0.037 176.350 176.300 0.022 0.000 1.072 463 M CA 1.670 56.939 55.300 -0.051 0.000 1.107 463 M CB -0.767 31.825 32.600 -0.012 0.000 1.299 463 M HN 0.456 nan 8.290 nan 0.000 0.413 464 S N 0.523 116.271 115.700 0.080 0.000 3.459 464 S HA -0.152 4.323 4.470 0.008 0.000 0.622 464 S C -0.743 174.011 174.600 0.256 0.000 0.790 464 S CA -0.086 58.195 58.200 0.135 0.000 1.329 464 S CB -1.822 61.445 63.200 0.112 0.000 1.315 464 S HN 0.441 nan 8.310 nan 0.000 0.683 465 L N 2.874 124.226 121.223 0.215 0.000 2.354 465 L HA 0.648 4.993 4.340 0.008 0.000 0.269 465 L C 0.327 177.320 176.870 0.205 0.000 1.005 465 L CA -0.670 54.319 54.840 0.249 0.000 0.819 465 L CB 1.829 44.025 42.059 0.228 0.000 1.311 465 L HN 0.891 nan 8.230 nan 0.000 0.423 466 H N 4.962 124.099 119.070 0.112 0.000 2.928 466 H HA 0.096 4.656 4.556 0.008 0.000 0.338 466 H C -1.597 173.778 175.328 0.079 0.000 1.047 466 H CA -0.447 55.651 56.048 0.084 0.000 1.435 466 H CB 1.078 30.877 29.762 0.062 0.000 1.428 466 H HN 0.438 nan 8.280 nan 0.000 0.590 467 P HA -0.242 nan 4.420 nan 0.000 0.216 467 P C 1.599 179.012 177.300 0.188 0.000 1.150 467 P CA 0.878 64.020 63.100 0.071 0.000 0.843 467 P CB 0.228 31.899 31.700 -0.049 0.000 0.787 468 L N -0.611 120.848 121.223 0.393 0.000 2.083 468 L HA -0.090 4.255 4.340 0.008 0.000 0.209 468 L C 2.452 179.382 176.870 0.099 0.000 1.083 468 L CA 1.604 56.557 54.840 0.188 0.000 0.752 468 L CB -1.404 40.715 42.059 0.100 0.000 0.899 468 L HN -0.150 nan 8.230 nan 0.000 0.433 469 L N -1.446 119.874 121.223 0.163 0.000 2.179 469 L HA -0.120 4.225 4.340 0.008 0.000 0.208 469 L C 2.547 179.577 176.870 0.267 0.000 1.096 469 L CA 0.779 55.723 54.840 0.173 0.000 0.779 469 L CB -0.508 41.720 42.059 0.282 0.000 0.922 469 L HN 0.362 nan 8.230 nan 0.000 0.443 470 Q N 0.028 119.967 119.800 0.232 0.000 2.079 470 Q HA -0.256 4.089 4.340 0.008 0.000 0.200 470 Q C 2.093 178.178 176.000 0.141 0.000 0.974 470 Q CA 1.639 57.564 55.803 0.203 0.000 0.840 470 Q CB -0.034 28.787 28.738 0.139 0.000 0.898 470 Q HN 0.469 nan 8.270 nan 0.000 0.430 471 E N 0.789 121.043 120.200 0.090 0.000 2.058 471 E HA -0.209 4.146 4.350 0.008 0.000 0.194 471 E C 1.926 178.525 176.600 -0.001 0.000 0.997 471 E CA 1.029 57.453 56.400 0.041 0.000 0.801 471 E CB -0.045 29.672 29.700 0.027 0.000 0.746 471 E HN 0.325 nan 8.360 nan 0.000 0.450 472 I N -0.119 120.427 120.570 -0.041 0.000 2.202 472 I HA -0.251 3.924 4.170 0.008 0.000 0.242 472 I C 1.922 177.943 176.117 -0.161 0.000 1.091 472 I CA 0.998 62.204 61.300 -0.157 0.000 1.368 472 I CB -0.307 37.544 38.000 -0.248 0.000 1.058 472 I HN 0.190 nan 8.210 nan 0.000 0.410 473 Y N 1.020 121.332 120.300 0.020 0.000 2.509 473 Y HA -0.020 4.536 4.550 0.009 0.000 0.293 473 Y C 1.383 177.288 175.900 0.007 0.000 1.133 473 Y CA 0.358 58.466 58.100 0.013 0.000 1.283 473 Y CB -0.383 38.099 38.460 0.037 0.000 1.001 473 Y HN 0.033 nan 8.280 nan 0.000 0.555 474 K N 1.853 122.339 120.400 0.143 0.000 2.402 474 K HA -0.057 4.268 4.320 0.008 0.000 0.285 474 K C -0.559 176.078 176.600 0.062 0.000 1.054 474 K CA 0.264 56.607 56.287 0.094 0.000 1.001 474 K CB -0.064 32.476 32.500 0.066 0.000 0.946 474 K HN 0.234 nan 8.250 nan 0.000 0.473 475 D N 2.739 123.187 120.400 0.081 0.000 2.746 475 D HA -0.224 4.421 4.640 0.008 0.000 0.241 475 D C 0.002 176.355 176.300 0.088 0.000 1.140 475 D CA 0.597 54.648 54.000 0.086 0.000 0.707 475 D CB -0.639 40.203 40.800 0.070 0.000 1.034 475 D HN 0.379 nan 8.370 nan 0.000 0.423 476 L N 0.287 121.584 121.223 0.123 0.000 2.568 476 L HA 0.471 4.816 4.340 0.008 0.000 0.187 476 L C 0.197 177.328 176.870 0.435 0.000 1.489 476 L CA 0.715 55.628 54.840 0.121 0.000 3.061 476 L CB 0.076 42.233 42.059 0.164 0.000 2.895 476 L HN 0.274 nan 8.230 nan 0.000 0.999 477 Y N 0.000 120.423 120.300 0.206 0.000 2.660 477 Y HA 0.000 4.555 4.550 0.008 0.000 0.201 477 Y CA 0.000 58.218 58.100 0.196 0.000 1.940 477 Y CB 0.000 38.623 38.460 0.271 0.000 1.050 477 Y HN 0.000 nan 8.280 nan 0.000 0.758