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 3gbk_1_A 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 Y 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 0.000 176.600 176.600 -0.000 0.000 1.382 207 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 207 E CB 0.000 29.700 29.700 0.001 0.000 0.812 208 S N 1.396 117.093 115.700 -0.004 0.000 2.369 208 S HA -0.304 4.164 4.470 -0.002 0.000 0.225 208 S C 1.762 176.363 174.600 0.001 0.000 1.043 208 S CA 2.108 60.305 58.200 -0.005 0.000 1.074 208 S CB -0.253 62.942 63.200 -0.008 0.000 0.962 208 S HN 0.648 nan 8.310 nan 0.000 0.433 209 A N 2.065 124.886 122.820 0.003 0.000 1.917 209 A HA -0.234 4.085 4.320 -0.002 0.000 0.219 209 A C 1.819 179.410 177.584 0.012 0.000 1.182 209 A CA 2.048 54.089 52.037 0.007 0.000 0.633 209 A CB -0.879 18.124 19.000 0.005 0.000 0.819 209 A HN 0.451 nan 8.150 nan 0.000 0.448 210 D N 0.099 120.505 120.400 0.010 0.000 2.097 210 D HA -0.131 4.507 4.640 -0.002 0.000 0.195 210 D C 1.948 178.261 176.300 0.022 0.000 0.989 210 D CA 1.406 55.413 54.000 0.013 0.000 0.827 210 D CB -0.440 40.366 40.800 0.009 0.000 0.966 210 D HN 0.514 nan 8.370 nan 0.000 0.456 211 L N 0.318 121.552 121.223 0.019 0.000 2.072 211 L HA -0.062 4.277 4.340 -0.002 0.000 0.205 211 L C 2.473 179.363 176.870 0.033 0.000 1.079 211 L CA 0.701 55.556 54.840 0.025 0.000 0.752 211 L CB -0.297 41.769 42.059 0.011 0.000 0.906 211 L HN -0.144 nan 8.230 nan 0.000 0.436 212 R N 0.644 121.159 120.500 0.024 0.000 2.096 212 R HA -0.068 4.271 4.340 -0.002 0.000 0.235 212 R C 2.273 178.604 176.300 0.052 0.000 1.127 212 R CA 1.500 57.617 56.100 0.030 0.000 0.968 212 R CB -1.085 29.226 30.300 0.019 0.000 0.861 212 R HN 0.382 nan 8.270 nan 0.000 0.440 213 A N 0.673 123.522 122.820 0.049 0.000 2.016 213 A HA -0.043 4.276 4.320 -0.002 0.000 0.217 213 A C 2.097 179.741 177.584 0.100 0.000 1.162 213 A CA 0.530 52.606 52.037 0.065 0.000 0.662 213 A CB -0.316 18.708 19.000 0.040 0.000 0.812 213 A HN 0.192 nan 8.150 nan 0.000 0.450 214 L N 0.128 121.405 121.223 0.091 0.000 2.017 214 L HA -0.073 4.265 4.340 -0.002 0.000 0.208 214 L C 2.616 179.589 176.870 0.172 0.000 1.073 214 L CA 2.289 57.209 54.840 0.133 0.000 0.745 214 L CB -1.027 41.091 42.059 0.100 0.000 0.894 214 L HN 0.326 nan 8.230 nan 0.000 0.432 215 A N -0.596 122.298 122.820 0.123 0.000 1.883 215 A HA -0.284 4.035 4.320 -0.002 0.000 0.217 215 A C 2.379 180.055 177.584 0.154 0.000 1.186 215 A CA 2.148 54.256 52.037 0.118 0.000 0.624 215 A CB -0.678 18.362 19.000 0.066 0.000 0.822 215 A HN 0.436 nan 8.150 nan 0.000 0.444 216 K N -0.615 119.878 120.400 0.155 0.000 2.097 216 K HA -0.169 4.150 4.320 -0.002 0.000 0.205 216 K C 1.841 178.564 176.600 0.204 0.000 1.050 216 K CA 1.922 58.321 56.287 0.187 0.000 0.938 216 K CB -0.544 32.042 32.500 0.144 0.000 0.718 216 K HN 0.729 nan 8.250 nan 0.000 0.442 217 H N 0.087 119.223 119.070 0.109 0.000 2.293 217 H HA -0.048 4.507 4.556 -0.002 0.000 0.300 217 H C 1.659 177.069 175.328 0.136 0.000 1.082 217 H CA 2.380 58.483 56.048 0.092 0.000 1.308 217 H CB -0.333 29.464 29.762 0.057 0.000 1.375 217 H HN 0.147 nan 8.280 nan 0.000 0.495 218 L N -0.824 120.348 121.223 -0.085 0.000 2.042 218 L HA -0.216 4.122 4.340 -0.002 0.000 0.210 218 L C 2.408 179.447 176.870 0.282 0.000 1.076 218 L CA 1.619 56.483 54.840 0.041 0.000 0.749 218 L CB -0.774 41.412 42.059 0.211 0.000 0.893 218 L HN 0.326 nan 8.230 nan 0.000 0.432 219 Y N 1.207 121.560 120.300 0.089 0.000 2.181 219 Y HA -0.316 4.232 4.550 -0.002 0.000 0.288 219 Y C 2.300 178.281 175.900 0.135 0.000 1.146 219 Y CA 1.775 59.915 58.100 0.068 0.000 1.164 219 Y CB -0.530 37.931 38.460 0.002 0.000 0.982 219 Y HN 0.322 nan 8.280 nan 0.000 0.515 220 D N -1.165 119.241 120.400 0.010 0.000 2.117 220 D HA -0.200 4.439 4.640 -0.002 0.000 0.197 220 D C 2.401 178.677 176.300 -0.040 0.000 0.987 220 D CA 1.811 55.758 54.000 -0.088 0.000 0.829 220 D CB -0.382 40.408 40.800 -0.015 0.000 0.961 220 D HN 0.308 nan 8.370 nan 0.000 0.460 221 S N -1.657 114.038 115.700 -0.007 0.000 2.406 221 S HA -0.195 4.273 4.470 -0.002 0.000 0.228 221 S C 2.038 176.762 174.600 0.206 0.000 1.020 221 S CA 0.743 58.956 58.200 0.023 0.000 0.965 221 S CB -0.756 62.351 63.200 -0.155 0.000 0.798 221 S HN 0.494 nan 8.310 nan 0.000 0.488 222 Y N 2.472 122.897 120.300 0.209 0.000 2.145 222 Y HA -0.079 4.469 4.550 -0.003 0.000 0.286 222 Y C 1.927 177.859 175.900 0.055 0.000 1.145 222 Y CA 1.639 59.821 58.100 0.136 0.000 1.148 222 Y CB -0.519 38.047 38.460 0.177 0.000 0.981 222 Y HN 0.221 nan 8.280 nan 0.000 0.507 223 I N 0.962 121.668 120.570 0.226 0.000 2.185 223 I HA -0.357 3.811 4.170 -0.002 0.000 0.246 223 I C 2.096 178.185 176.117 -0.046 0.000 1.088 223 I CA 1.813 63.134 61.300 0.035 0.000 1.347 223 I CB -1.338 36.587 38.000 -0.125 0.000 1.041 223 I HN 0.342 nan 8.210 nan 0.000 0.415 224 K N 0.238 120.596 120.400 -0.069 0.000 2.228 224 K HA -0.002 4.316 4.320 -0.002 0.000 0.202 224 K C 2.105 178.593 176.600 -0.186 0.000 1.051 224 K CA 1.233 57.460 56.287 -0.100 0.000 0.960 224 K CB -0.032 32.423 32.500 -0.074 0.000 0.743 224 K HN 0.232 nan 8.250 nan 0.000 0.458 225 S N 0.276 115.782 115.700 -0.324 0.000 2.458 225 S HA 0.101 4.570 4.470 -0.002 0.000 0.223 225 S C 0.076 174.217 174.600 -0.765 0.000 1.019 225 S CA 0.350 58.187 58.200 -0.605 0.000 0.937 225 S CB 0.124 62.842 63.200 -0.804 0.000 0.788 225 S HN 0.063 nan 8.310 nan 0.000 0.511 226 F N 1.632 121.426 119.950 -0.260 0.000 2.430 226 F HA 0.436 4.962 4.527 -0.002 0.000 0.362 226 F C -2.155 173.533 175.800 -0.187 0.000 1.103 226 F CA -2.611 55.212 58.000 -0.296 0.000 1.045 226 F CB 1.154 39.830 39.000 -0.540 0.000 1.276 226 F HN -0.096 nan 8.300 nan 0.000 0.444 227 P HA -0.131 nan 4.420 nan 0.000 0.216 227 P C 0.252 177.577 177.300 0.042 0.000 1.153 227 P CA 0.896 64.006 63.100 0.017 0.000 0.848 227 P CB 0.454 32.158 31.700 0.007 0.000 0.787 228 L N 1.258 122.508 121.223 0.046 0.000 2.288 228 L HA 0.265 4.603 4.340 -0.002 0.000 0.283 228 L C 0.279 177.179 176.870 0.049 0.000 1.072 228 L CA -0.385 54.484 54.840 0.049 0.000 0.862 228 L CB -0.582 41.502 42.059 0.041 0.000 1.245 228 L HN -0.043 nan 8.230 nan 0.000 0.432 229 T N 0.048 114.657 114.554 0.091 0.000 2.881 229 T HA 0.246 4.594 4.350 -0.002 0.000 0.278 229 T C 1.128 175.911 174.700 0.138 0.000 0.982 229 T CA -0.587 61.607 62.100 0.156 0.000 0.989 229 T CB 1.158 70.170 68.868 0.240 0.000 1.058 229 T HN 0.558 nan 8.240 nan 0.000 0.529 230 K N 0.294 120.797 120.400 0.170 0.000 2.063 230 K HA -0.134 4.185 4.320 -0.002 0.000 0.208 230 K C 2.420 179.084 176.600 0.108 0.000 1.048 230 K CA 1.360 57.723 56.287 0.127 0.000 0.928 230 K CB -0.841 31.735 32.500 0.126 0.000 0.713 230 K HN 0.733 nan 8.250 nan 0.000 0.442 231 A N 1.316 124.208 122.820 0.120 0.000 1.940 231 A HA -0.185 4.134 4.320 -0.002 0.000 0.219 231 A C 1.869 179.503 177.584 0.084 0.000 1.176 231 A CA 1.705 53.800 52.037 0.097 0.000 0.631 231 A CB -0.278 18.789 19.000 0.112 0.000 0.814 231 A HN 0.315 nan 8.150 nan 0.000 0.446 232 K N -0.667 119.788 120.400 0.092 0.000 2.228 232 K HA 0.154 4.473 4.320 -0.002 0.000 0.202 232 K C 2.247 178.891 176.600 0.074 0.000 1.051 232 K CA 0.739 57.072 56.287 0.076 0.000 0.960 232 K CB -0.166 32.379 32.500 0.074 0.000 0.743 232 K HN 0.426 nan 8.250 nan 0.000 0.458 233 A N 1.332 124.201 122.820 0.082 0.000 1.872 233 A HA -0.127 4.191 4.320 -0.002 0.000 0.214 233 A C 2.097 179.732 177.584 0.085 0.000 1.187 233 A CA 1.268 53.358 52.037 0.088 0.000 0.614 233 A CB -0.256 18.799 19.000 0.091 0.000 0.826 233 A HN 0.063 nan 8.150 nan 0.000 0.442 234 R N -0.275 120.271 120.500 0.077 0.000 2.066 234 R HA 0.047 4.386 4.340 -0.002 0.000 0.232 234 R C 2.409 178.738 176.300 0.049 0.000 1.131 234 R CA 1.521 57.660 56.100 0.064 0.000 0.955 234 R CB -0.783 29.551 30.300 0.058 0.000 0.851 234 R HN 0.456 nan 8.270 nan 0.000 0.432 235 A N 0.738 123.586 122.820 0.047 0.000 1.915 235 A HA -0.250 4.069 4.320 -0.002 0.000 0.220 235 A C 2.198 179.801 177.584 0.031 0.000 1.198 235 A CA 2.085 54.144 52.037 0.036 0.000 0.647 235 A CB -0.879 18.145 19.000 0.039 0.000 0.825 235 A HN 0.338 nan 8.150 nan 0.000 0.456 236 I N -0.819 119.776 120.570 0.042 0.000 2.286 236 I HA -0.231 3.937 4.170 -0.002 0.000 0.248 236 I C 2.321 178.452 176.117 0.023 0.000 1.115 236 I CA 1.052 62.376 61.300 0.039 0.000 1.392 236 I CB -0.261 37.777 38.000 0.062 0.000 1.065 236 I HN 0.289 nan 8.210 nan 0.000 0.418 237 L N -0.300 120.945 121.223 0.037 0.000 2.275 237 L HA -0.162 4.177 4.340 -0.002 0.000 0.215 237 L C 2.203 179.054 176.870 -0.031 0.000 1.119 237 L CA 1.198 56.047 54.840 0.014 0.000 0.790 237 L CB -0.313 41.787 42.059 0.069 0.000 0.919 237 L HN 0.229 nan 8.230 nan 0.000 0.443 238 T N -2.082 112.465 114.554 -0.011 0.000 2.990 238 T HA 0.206 4.554 4.350 -0.002 0.000 0.249 238 T C 1.217 175.904 174.700 -0.022 0.000 1.039 238 T CA 0.783 62.875 62.100 -0.014 0.000 1.036 238 T CB 0.719 69.590 68.868 0.005 0.000 0.994 238 T HN 0.515 nan 8.240 nan 0.000 0.489 239 G N 1.532 110.321 108.800 -0.019 0.000 2.213 239 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.226 239 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.226 239 G C 0.943 175.839 174.900 -0.006 0.000 0.992 239 G CA 0.466 45.554 45.100 -0.019 0.000 0.632 239 G HN 0.436 nan 8.290 nan 0.000 0.511 240 K N 0.247 120.648 120.400 0.001 0.000 2.281 240 K HA 0.005 4.323 4.320 -0.002 0.000 0.203 240 K C 1.587 178.193 176.600 0.010 0.000 1.046 240 K CA 1.041 57.332 56.287 0.006 0.000 0.938 240 K CB -0.145 32.361 32.500 0.011 0.000 0.737 240 K HN 0.403 nan 8.250 nan 0.000 0.458 241 T N -0.017 114.544 114.554 0.012 0.000 2.855 241 T HA -0.020 4.328 4.350 -0.002 0.000 0.314 241 T C -0.130 174.576 174.700 0.010 0.000 1.077 241 T CA 0.464 62.573 62.100 0.015 0.000 1.095 241 T CB 0.752 69.632 68.868 0.021 0.000 0.987 241 T HN 0.003 nan 8.240 nan 0.000 0.546 242 T N 2.445 117.006 114.554 0.011 0.000 3.077 242 T HA 0.487 4.835 4.350 -0.002 0.000 0.359 242 T C -0.619 174.085 174.700 0.007 0.000 1.108 242 T CA -0.300 61.804 62.100 0.007 0.000 1.170 242 T CB -0.273 68.599 68.868 0.006 0.000 1.045 242 T HN 0.853 nan 8.240 nan 0.000 0.505 243 D N 3.061 123.465 120.400 0.005 0.000 1.874 243 D HA 0.098 4.737 4.640 -0.002 0.000 0.411 243 D C -0.424 175.874 176.300 -0.003 0.000 1.282 243 D CA -0.076 53.925 54.000 0.003 0.000 1.161 243 D CB 0.050 40.855 40.800 0.009 0.000 2.504 243 D HN 0.534 nan 8.370 nan 0.000 0.334 244 K N 0.488 120.890 120.400 0.003 0.000 2.530 244 K HA 0.379 4.698 4.320 -0.002 0.000 0.328 244 K C -1.352 175.260 176.600 0.019 0.000 1.266 244 K CA -0.478 55.810 56.287 0.002 0.000 1.084 244 K CB 1.190 33.687 32.500 -0.005 0.000 1.379 244 K HN 0.100 nan 8.250 nan 0.000 0.491 245 S N 4.007 119.718 115.700 0.019 0.000 2.531 245 S HA 0.326 4.795 4.470 -0.002 0.000 0.279 245 S C -1.507 173.127 174.600 0.057 0.000 1.305 245 S CA -0.667 57.548 58.200 0.024 0.000 1.058 245 S CB 0.038 63.241 63.200 0.005 0.000 0.899 245 S HN 0.560 nan 8.310 nan 0.000 0.493 246 P HA 0.199 nan 4.420 nan 0.000 0.275 246 P C -0.765 176.632 177.300 0.163 0.000 1.227 246 P CA -0.506 62.671 63.100 0.128 0.000 0.781 246 P CB 0.225 32.009 31.700 0.139 0.000 0.906 247 F N 4.146 124.146 119.950 0.083 0.000 2.506 247 F HA 0.182 4.708 4.527 -0.003 0.000 0.371 247 F C 0.244 176.135 175.800 0.152 0.000 1.078 247 F CA -0.311 57.743 58.000 0.090 0.000 1.195 247 F CB 0.553 39.590 39.000 0.061 0.000 1.099 247 F HN 0.145 nan 8.300 nan 0.000 0.548 248 V N 8.449 128.065 119.914 -0.496 0.000 2.498 248 V HA 0.446 4.564 4.120 -0.002 0.000 0.279 248 V C -0.391 175.468 176.094 -0.392 0.000 1.048 248 V CA -0.485 61.684 62.300 -0.218 0.000 0.967 248 V CB 0.940 32.782 31.823 0.031 0.000 0.988 248 V HN 0.684 nan 8.190 nan 0.000 0.473 249 I N 7.791 128.308 120.570 -0.088 0.000 2.355 249 I HA 0.402 4.571 4.170 -0.002 0.000 0.288 249 I C -0.018 175.987 176.117 -0.188 0.000 0.999 249 I CA -0.350 60.840 61.300 -0.183 0.000 1.163 249 I CB 1.348 39.313 38.000 -0.059 0.000 1.316 249 I HN 0.885 nan 8.210 nan 0.000 0.454 250 Y N 3.247 123.315 120.300 -0.387 0.000 2.471 250 Y HA 0.474 5.023 4.550 -0.003 0.000 0.249 250 Y C -0.144 175.449 175.900 -0.512 0.000 1.116 250 Y CA -0.751 57.170 58.100 -0.299 0.000 1.240 250 Y CB 0.125 38.508 38.460 -0.127 0.000 1.251 250 Y HN 0.508 nan 8.280 nan 0.000 0.527 251 D N -1.862 117.757 120.400 -1.300 0.000 2.809 251 D HA 0.084 4.722 4.640 -0.002 0.000 0.336 251 D C 0.276 176.090 176.300 -0.810 0.000 1.367 251 D CA -0.527 52.932 54.000 -0.901 0.000 0.815 251 D CB 0.319 40.826 40.800 -0.489 0.000 1.381 251 D HN -0.103 nan 8.370 nan 0.000 0.471 252 M N 0.493 119.917 119.600 -0.292 0.000 2.086 252 M HA 0.028 4.507 4.480 -0.002 0.000 0.261 252 M C 1.506 177.709 176.300 -0.162 0.000 1.067 252 M CA 1.556 56.784 55.300 -0.119 0.000 1.116 252 M CB -1.391 31.204 32.600 -0.008 0.000 1.348 252 M HN 0.427 nan 8.290 nan 0.000 0.407 253 N N -0.187 118.397 118.700 -0.193 0.000 2.120 253 N HA -0.095 4.644 4.740 -0.002 0.000 0.188 253 N C 1.727 177.150 175.510 -0.146 0.000 1.024 253 N CA 1.838 54.805 53.050 -0.137 0.000 0.852 253 N CB -0.531 37.896 38.487 -0.100 0.000 1.003 253 N HN 0.482 nan 8.380 nan 0.000 0.424 254 S N 0.126 115.637 115.700 -0.316 0.000 2.461 254 S HA 0.019 4.488 4.470 -0.002 0.000 0.228 254 S C 1.952 176.545 174.600 -0.012 0.000 1.005 254 S CA 0.103 58.210 58.200 -0.154 0.000 0.942 254 S CB -0.370 62.538 63.200 -0.487 0.000 0.776 254 S HN 0.178 nan 8.310 nan 0.000 0.514 255 L N 1.853 122.965 121.223 -0.184 0.000 1.976 255 L HA 0.053 4.391 4.340 -0.002 0.000 0.209 255 L C 2.588 179.460 176.870 0.004 0.000 1.071 255 L CA 2.229 57.034 54.840 -0.057 0.000 0.746 255 L CB -0.689 41.338 42.059 -0.053 0.000 0.890 255 L HN 0.422 nan 8.230 nan 0.000 0.432 256 M N -1.138 118.448 119.600 -0.024 0.000 2.089 256 M HA -0.330 4.148 4.480 -0.002 0.000 0.257 256 M C 2.353 178.635 176.300 -0.029 0.000 1.071 256 M CA 2.790 58.078 55.300 -0.020 0.000 1.096 256 M CB -0.225 32.360 32.600 -0.025 0.000 1.330 256 M HN 0.530 nan 8.290 nan 0.000 0.403 257 M N -0.424 119.165 119.600 -0.019 0.000 2.319 257 M HA 0.006 4.485 4.480 -0.002 0.000 0.265 257 M C 1.825 177.979 176.300 -0.243 0.000 1.068 257 M CA 1.754 57.005 55.300 -0.082 0.000 1.118 257 M CB -0.379 32.226 32.600 0.009 0.000 1.395 257 M HN 0.392 nan 8.290 nan 0.000 0.435 258 G N 0.541 109.292 108.800 -0.081 0.000 2.418 258 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.217 258 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.217 258 G C 1.231 176.073 174.900 -0.096 0.000 1.158 258 G CA 1.033 46.083 45.100 -0.084 0.000 0.771 258 G HN 0.632 nan 8.290 nan 0.000 0.545 259 E N 0.646 120.818 120.200 -0.046 0.000 2.016 259 E HA -0.089 4.260 4.350 -0.002 0.000 0.190 259 E C 1.798 178.348 176.600 -0.083 0.000 0.985 259 E CA 0.764 57.136 56.400 -0.047 0.000 0.802 259 E CB -0.334 29.352 29.700 -0.024 0.000 0.762 259 E HN 0.108 nan 8.360 nan 0.000 0.448 260 D N 0.806 121.155 120.400 -0.084 0.000 2.424 260 D HA -0.145 4.494 4.640 -0.002 0.000 0.221 260 D C 1.406 177.627 176.300 -0.133 0.000 0.978 260 D CA 0.685 54.629 54.000 -0.093 0.000 0.971 260 D CB -0.031 40.722 40.800 -0.079 0.000 0.869 260 D HN 0.014 nan 8.370 nan 0.000 0.506 261 K N -0.055 120.233 120.400 -0.187 0.000 2.365 261 K HA 0.003 4.321 4.320 -0.002 0.000 0.199 261 K C 0.878 177.403 176.600 -0.126 0.000 1.045 261 K CA 0.042 56.204 56.287 -0.209 0.000 0.962 261 K CB -0.026 32.303 32.500 -0.284 0.000 0.759 261 K HN 0.307 nan 8.250 nan 0.000 0.469 262 I N 2.132 122.640 120.570 -0.103 0.000 2.710 262 I HA -0.123 4.045 4.170 -0.002 0.000 0.307 262 I C 1.356 177.434 176.117 -0.066 0.000 1.175 262 I CA 0.640 61.891 61.300 -0.082 0.000 2.125 262 I CB -0.033 37.931 38.000 -0.060 0.000 1.576 262 I HN -0.039 nan 8.210 nan 0.000 0.995 263 K N 2.186 122.551 120.400 -0.058 0.000 2.929 263 K HA 0.166 4.484 4.320 -0.002 0.000 0.188 263 K C 0.803 177.385 176.600 -0.031 0.000 1.654 263 K CA 0.231 56.489 56.287 -0.049 0.000 1.349 263 K CB 0.293 32.765 32.500 -0.046 0.000 1.879 263 K HN 0.349 nan 8.250 nan 0.000 0.626 264 F N 1.871 121.740 119.950 -0.134 0.000 2.647 264 F HA 0.271 4.796 4.527 -0.003 0.000 0.300 264 F C 0.456 176.095 175.800 -0.269 0.000 1.106 264 F CA -0.198 57.715 58.000 -0.146 0.000 1.313 264 F CB 0.737 39.678 39.000 -0.098 0.000 1.007 264 F HN -0.243 nan 8.300 nan 0.000 0.536 265 K N -0.298 120.025 120.400 -0.128 0.000 2.378 265 K HA 0.413 4.731 4.320 -0.002 0.000 0.244 265 K C -1.092 175.242 176.600 -0.445 0.000 1.039 265 K CA -0.596 55.431 56.287 -0.434 0.000 0.863 265 K CB 1.719 34.086 32.500 -0.223 0.000 1.326 265 K HN 0.128 nan 8.250 nan 0.000 0.460 266 H N -0.401 118.686 119.070 0.028 0.000 2.915 266 H HA 0.380 4.935 4.556 -0.002 0.000 0.298 266 H C -0.170 175.151 175.328 -0.012 0.000 1.516 266 H CA -0.869 55.187 56.048 0.013 0.000 1.480 266 H CB 0.622 30.395 29.762 0.019 0.000 1.847 266 H HN 0.306 nan 8.280 nan 0.000 0.806 267 I N 2.298 122.944 120.570 0.125 0.000 2.725 267 I HA -0.050 4.119 4.170 -0.002 0.000 0.296 267 I C -0.108 176.011 176.117 0.002 0.000 1.155 267 I CA 0.276 61.593 61.300 0.029 0.000 1.450 267 I CB -0.762 37.242 38.000 0.006 0.000 1.478 267 I HN 0.488 nan 8.210 nan 0.000 0.642 268 T N 8.708 123.247 114.554 -0.025 0.000 2.761 268 T HA 0.040 4.389 4.350 -0.002 0.000 0.287 268 T C -1.066 173.518 174.700 -0.195 0.000 0.931 268 T CA -0.862 61.209 62.100 -0.048 0.000 1.164 268 T CB 0.393 69.240 68.868 -0.035 0.000 0.876 268 T HN 0.406 nan 8.240 nan 0.000 0.534 269 P HA -0.210 nan 4.420 nan 0.000 0.225 269 P C 0.766 177.531 177.300 -0.892 0.000 1.155 269 P CA 1.091 64.020 63.100 -0.284 0.000 0.863 269 P CB -0.460 31.311 31.700 0.118 0.000 0.774 270 L N -2.520 117.858 121.223 -1.408 0.000 2.444 270 L HA 0.162 4.501 4.340 -0.002 0.000 0.251 270 L C 1.155 177.738 176.870 -0.478 0.000 1.247 270 L CA -0.560 53.505 54.840 -1.291 0.000 0.825 270 L CB -0.770 40.809 42.059 -0.800 0.000 1.129 270 L HN -0.096 nan 8.230 nan 0.000 0.527 271 Q N -0.777 118.871 119.800 -0.254 0.000 2.204 271 Q HA 0.487 4.825 4.340 -0.002 0.000 0.175 271 Q C -1.057 174.897 176.000 -0.076 0.000 1.020 271 Q CA -0.638 55.103 55.803 -0.104 0.000 1.078 271 Q CB 0.441 29.168 28.738 -0.018 0.000 1.228 271 Q HN 0.591 nan 8.270 nan 0.000 0.550 272 E N 0.259 120.437 120.200 -0.036 0.000 2.227 272 E HA 0.268 4.616 4.350 -0.002 0.000 0.268 272 E C -1.009 175.585 176.600 -0.009 0.000 0.990 272 E CA -0.763 55.622 56.400 -0.026 0.000 0.856 272 E CB 1.209 30.897 29.700 -0.020 0.000 1.159 272 E HN 0.659 nan 8.360 nan 0.000 0.401 273 Q N -0.965 118.829 119.800 -0.009 0.000 2.309 273 Q HA 0.553 4.891 4.340 -0.002 0.000 0.270 273 Q C -0.439 175.560 176.000 -0.001 0.000 1.023 273 Q CA -0.641 55.161 55.803 -0.002 0.000 0.758 273 Q CB 1.706 30.441 28.738 -0.004 0.000 1.247 273 Q HN 0.279 nan 8.270 nan 0.000 0.455 274 S N 2.184 117.886 115.700 0.003 0.000 2.592 274 S HA 0.425 4.893 4.470 -0.002 0.000 0.243 274 S C -0.800 173.801 174.600 0.001 0.000 1.160 274 S CA -0.188 58.014 58.200 0.003 0.000 1.145 274 S CB 0.009 63.212 63.200 0.006 0.000 0.909 274 S HN 0.607 nan 8.310 nan 0.000 0.487 275 K N 0.663 121.061 120.400 -0.004 0.000 2.128 275 K HA 0.462 4.781 4.320 -0.002 0.000 0.254 275 K C -1.001 175.586 176.600 -0.021 0.000 0.872 275 K CA -0.835 55.445 56.287 -0.012 0.000 0.733 275 K CB 0.797 33.288 32.500 -0.014 0.000 1.521 275 K HN 0.396 nan 8.250 nan 0.000 0.406 276 E N -0.290 119.885 120.200 -0.041 0.000 2.259 276 E HA 0.326 4.675 4.350 -0.002 0.000 0.257 276 E C 0.444 177.000 176.600 -0.074 0.000 0.998 276 E CA -0.840 55.530 56.400 -0.050 0.000 0.866 276 E CB 1.147 30.812 29.700 -0.059 0.000 1.220 276 E HN 0.082 nan 8.360 nan 0.000 0.415 277 V N 0.650 120.531 119.914 -0.054 0.000 2.250 277 V HA -0.369 3.749 4.120 -0.002 0.000 0.250 277 V C 2.307 178.314 176.094 -0.144 0.000 1.060 277 V CA 2.873 65.150 62.300 -0.038 0.000 1.030 277 V CB -1.182 30.661 31.823 0.033 0.000 0.643 277 V HN 0.864 nan 8.190 nan 0.000 0.445 278 A N -0.539 122.112 122.820 -0.282 0.000 1.902 278 A HA -0.168 4.151 4.320 -0.002 0.000 0.217 278 A C 2.096 179.151 177.584 -0.882 0.000 1.181 278 A CA 2.066 53.748 52.037 -0.593 0.000 0.623 278 A CB -0.555 18.020 19.000 -0.708 0.000 0.818 278 A HN 0.454 nan 8.150 nan 0.000 0.443 279 I N -0.568 119.601 120.570 -0.668 0.000 2.252 279 I HA -0.154 4.014 4.170 -0.002 0.000 0.245 279 I C 2.546 178.597 176.117 -0.110 0.000 1.102 279 I CA 1.322 62.388 61.300 -0.390 0.000 1.385 279 I CB -0.362 37.529 38.000 -0.180 0.000 1.064 279 I HN 0.199 nan 8.210 nan 0.000 0.414 280 R N -0.020 120.425 120.500 -0.092 0.000 2.120 280 R HA -0.105 4.234 4.340 -0.002 0.000 0.234 280 R C 2.261 178.573 176.300 0.019 0.000 1.123 280 R CA 1.368 57.459 56.100 -0.015 0.000 0.975 280 R CB -0.340 29.955 30.300 -0.010 0.000 0.866 280 R HN 0.340 nan 8.270 nan 0.000 0.446 281 I N -0.754 119.817 120.570 0.002 0.000 2.193 281 I HA -0.236 3.932 4.170 -0.002 0.000 0.240 281 I C 1.927 178.107 176.117 0.105 0.000 1.084 281 I CA 0.868 62.200 61.300 0.054 0.000 1.365 281 I CB -0.232 37.787 38.000 0.033 0.000 1.064 281 I HN 0.066 nan 8.210 nan 0.000 0.410 282 F N 1.871 121.785 119.950 -0.059 0.000 2.154 282 F HA -0.300 4.225 4.527 -0.002 0.000 0.301 282 F C 2.597 178.409 175.800 0.020 0.000 1.087 282 F CA 1.803 59.799 58.000 -0.006 0.000 1.274 282 F CB -0.320 38.737 39.000 0.096 0.000 1.009 282 F HN 0.116 nan 8.300 nan 0.000 0.485 283 Q N -0.810 119.056 119.800 0.109 0.000 2.119 283 Q HA -0.104 4.235 4.340 -0.002 0.000 0.201 283 Q C 2.529 178.554 176.000 0.042 0.000 0.972 283 Q CA 1.234 57.069 55.803 0.053 0.000 0.847 283 Q CB -0.756 28.029 28.738 0.078 0.000 0.903 283 Q HN 0.544 nan 8.270 nan 0.000 0.433 284 G N 0.123 108.958 108.800 0.059 0.000 2.448 284 G HA2 -0.198 3.760 3.960 -0.002 0.000 0.218 284 G HA3 -0.198 3.760 3.960 -0.002 0.000 0.218 284 G C 1.429 176.392 174.900 0.106 0.000 1.135 284 G CA 0.631 45.795 45.100 0.106 0.000 0.784 284 G HN 0.333 nan 8.290 nan 0.000 0.543 285 C N 0.231 119.535 119.300 0.006 0.000 2.446 285 C HA -0.046 4.413 4.460 -0.002 0.000 0.277 285 C C 2.909 177.833 174.990 -0.110 0.000 1.275 285 C CA 0.902 59.884 59.018 -0.059 0.000 1.727 285 C CB -0.905 26.758 27.740 -0.130 0.000 2.010 285 C HN 0.527 nan 8.230 nan 0.000 0.486 286 Q N -0.018 119.683 119.800 -0.166 0.000 2.061 286 Q HA -0.248 4.090 4.340 -0.002 0.000 0.204 286 Q C 2.035 178.001 176.000 -0.056 0.000 0.984 286 Q CA 2.063 57.798 55.803 -0.114 0.000 0.846 286 Q CB -0.477 28.211 28.738 -0.083 0.000 0.902 286 Q HN 0.806 nan 8.270 nan 0.000 0.421 287 F N 1.653 121.546 119.950 -0.095 0.000 2.134 287 F HA -0.209 4.316 4.527 -0.002 0.000 0.299 287 F C 2.328 178.068 175.800 -0.099 0.000 1.097 287 F CA 1.558 59.501 58.000 -0.095 0.000 1.264 287 F CB -0.088 38.883 39.000 -0.048 0.000 1.001 287 F HN -0.132 nan 8.300 nan 0.000 0.479 288 R N 1.278 121.537 120.500 -0.401 0.000 2.096 288 R HA -0.135 4.204 4.340 -0.002 0.000 0.235 288 R C 2.465 178.549 176.300 -0.361 0.000 1.127 288 R CA 2.026 57.850 56.100 -0.460 0.000 0.968 288 R CB -1.285 28.931 30.300 -0.140 0.000 0.861 288 R HN 0.504 nan 8.270 nan 0.000 0.440 289 S N -0.964 114.589 115.700 -0.246 0.000 2.406 289 S HA -0.039 4.430 4.470 -0.002 0.000 0.228 289 S C 2.019 176.461 174.600 -0.264 0.000 1.020 289 S CA 0.962 59.033 58.200 -0.216 0.000 0.965 289 S CB -0.479 62.660 63.200 -0.101 0.000 0.798 289 S HN 0.081 nan 8.310 nan 0.000 0.488 290 V N 2.183 121.913 119.914 -0.307 0.000 2.332 290 V HA -0.173 3.945 4.120 -0.002 0.000 0.248 290 V C 2.912 178.802 176.094 -0.339 0.000 1.055 290 V CA 2.242 64.329 62.300 -0.354 0.000 1.038 290 V CB -0.765 30.739 31.823 -0.532 0.000 0.651 290 V HN 0.566 nan 8.190 nan 0.000 0.450 291 E N -0.171 119.770 120.200 -0.431 0.000 2.047 291 E HA -0.181 4.168 4.350 -0.002 0.000 0.191 291 E C 2.394 178.854 176.600 -0.233 0.000 0.987 291 E CA 1.227 57.418 56.400 -0.349 0.000 0.799 291 E CB -0.272 29.149 29.700 -0.465 0.000 0.752 291 E HN 0.573 nan 8.360 nan 0.000 0.449 292 A N 1.009 123.688 122.820 -0.235 0.000 1.892 292 A HA -0.207 4.111 4.320 -0.002 0.000 0.218 292 A C 2.497 179.987 177.584 -0.158 0.000 1.188 292 A CA 1.664 53.600 52.037 -0.168 0.000 0.631 292 A CB -0.909 17.963 19.000 -0.214 0.000 0.822 292 A HN 0.153 nan 8.150 nan 0.000 0.447 293 V N -0.132 119.653 119.914 -0.216 0.000 2.332 293 V HA -0.363 3.756 4.120 -0.002 0.000 0.248 293 V C 2.670 178.682 176.094 -0.137 0.000 1.055 293 V CA 2.428 64.609 62.300 -0.199 0.000 1.038 293 V CB -0.975 30.721 31.823 -0.212 0.000 0.651 293 V HN 0.682 nan 8.190 nan 0.000 0.450 294 Q N -0.429 119.290 119.800 -0.136 0.000 2.050 294 Q HA -0.241 4.098 4.340 -0.002 0.000 0.202 294 Q C 2.310 178.240 176.000 -0.116 0.000 0.980 294 Q CA 1.851 57.586 55.803 -0.112 0.000 0.840 294 Q CB -0.208 28.463 28.738 -0.112 0.000 0.898 294 Q HN 0.690 nan 8.270 nan 0.000 0.424 295 E N 0.476 120.605 120.200 -0.118 0.000 2.077 295 E HA -0.175 4.173 4.350 -0.002 0.000 0.193 295 E C 1.897 178.396 176.600 -0.168 0.000 0.989 295 E CA 0.976 57.273 56.400 -0.172 0.000 0.800 295 E CB -0.039 29.625 29.700 -0.059 0.000 0.746 295 E HN 0.339 nan 8.360 nan 0.000 0.452 296 I N 0.596 121.177 120.570 0.017 0.000 2.439 296 I HA -0.201 3.968 4.170 -0.002 0.000 0.251 296 I C 2.273 178.387 176.117 -0.004 0.000 1.139 296 I CA 0.921 62.281 61.300 0.101 0.000 1.438 296 I CB -0.128 37.895 38.000 0.039 0.000 1.085 296 I HN 0.070 nan 8.210 nan 0.000 0.427 297 T N 0.019 114.529 114.554 -0.074 0.000 2.777 297 T HA -0.228 4.120 4.350 -0.002 0.000 0.266 297 T C 1.781 176.411 174.700 -0.117 0.000 1.040 297 T CA 1.675 63.715 62.100 -0.099 0.000 1.141 297 T CB -0.235 68.592 68.868 -0.068 0.000 0.868 297 T HN 0.492 nan 8.240 nan 0.000 0.444 298 E N 0.007 120.137 120.200 -0.117 0.000 2.077 298 E HA -0.206 4.142 4.350 -0.002 0.000 0.193 298 E C 2.037 178.553 176.600 -0.141 0.000 0.989 298 E CA 1.001 57.323 56.400 -0.131 0.000 0.800 298 E CB -0.358 29.248 29.700 -0.157 0.000 0.746 298 E HN 0.609 nan 8.360 nan 0.000 0.452 299 Y N 0.871 120.988 120.300 -0.305 0.000 2.163 299 Y HA -0.120 4.429 4.550 -0.001 0.000 0.288 299 Y C 2.224 177.995 175.900 -0.215 0.000 1.136 299 Y CA 1.708 59.650 58.100 -0.264 0.000 1.147 299 Y CB -0.739 37.572 38.460 -0.249 0.000 0.987 299 Y HN 0.172 nan 8.280 nan 0.000 0.509 300 A N 0.723 123.338 122.820 -0.340 0.000 1.892 300 A HA -0.280 4.038 4.320 -0.002 0.000 0.218 300 A C 2.232 179.390 177.584 -0.710 0.000 1.188 300 A CA 2.243 53.857 52.037 -0.705 0.000 0.631 300 A CB -0.726 17.714 19.000 -0.933 0.000 0.822 300 A HN 0.538 nan 8.150 nan 0.000 0.447 301 K N 0.106 120.277 120.400 -0.381 0.000 2.281 301 K HA -0.132 4.187 4.320 -0.002 0.000 0.203 301 K C 2.144 178.711 176.600 -0.055 0.000 1.046 301 K CA 1.475 57.719 56.287 -0.072 0.000 0.938 301 K CB -0.187 32.309 32.500 -0.007 0.000 0.737 301 K HN 0.710 nan 8.250 nan 0.000 0.458 302 S N 0.436 116.026 115.700 -0.182 0.000 2.528 302 S HA 0.049 4.517 4.470 -0.002 0.000 0.219 302 S C 0.812 175.387 174.600 -0.042 0.000 0.985 302 S CA -0.239 57.897 58.200 -0.107 0.000 0.914 302 S CB -0.272 62.795 63.200 -0.221 0.000 0.776 302 S HN 0.100 nan 8.310 nan 0.000 0.526 303 I N 3.543 124.001 120.570 -0.188 0.000 2.578 303 I HA 0.199 4.368 4.170 -0.002 0.000 0.286 303 I C -2.414 173.756 176.117 0.088 0.000 1.126 303 I CA -2.036 59.223 61.300 -0.069 0.000 1.380 303 I CB 0.145 38.059 38.000 -0.144 0.000 1.408 303 I HN 0.025 nan 8.210 nan 0.000 0.532 304 P HA -0.010 nan 4.420 nan 0.000 0.261 304 P C 0.926 178.270 177.300 0.073 0.000 1.183 304 P CA 0.839 63.972 63.100 0.055 0.000 0.761 304 P CB 0.636 32.334 31.700 -0.002 0.000 0.785 305 G N 2.663 111.501 108.800 0.064 0.000 2.258 305 G HA2 -0.378 3.580 3.960 -0.002 0.000 0.233 305 G HA3 -0.378 3.580 3.960 -0.002 0.000 0.233 305 G C 0.922 175.859 174.900 0.062 0.000 1.006 305 G CA 0.183 45.312 45.100 0.049 0.000 0.620 305 G HN 0.485 nan 8.290 nan 0.000 0.511 306 F N 2.315 122.254 119.950 -0.019 0.000 2.091 306 F HA -0.097 4.428 4.527 -0.003 0.000 0.299 306 F C 2.747 178.534 175.800 -0.023 0.000 1.103 306 F CA 3.355 61.341 58.000 -0.023 0.000 1.228 306 F CB -0.218 38.760 39.000 -0.037 0.000 0.984 306 F HN 0.502 nan 8.300 nan 0.000 0.477 307 V N -1.790 118.169 119.914 0.076 0.000 3.217 307 V HA -0.089 4.029 4.120 -0.002 0.000 0.264 307 V C 1.126 177.171 176.094 -0.083 0.000 1.135 307 V CA 1.717 64.008 62.300 -0.015 0.000 1.142 307 V CB -1.284 30.580 31.823 0.069 0.000 0.754 307 V HN 0.347 nan 8.190 nan 0.000 0.484 308 N N 0.713 119.368 118.700 -0.074 0.000 2.398 308 N HA 0.266 5.005 4.740 -0.002 0.000 0.188 308 N C 0.247 175.694 175.510 -0.105 0.000 1.122 308 N CA 0.124 53.132 53.050 -0.070 0.000 0.866 308 N CB -0.191 38.272 38.487 -0.039 0.000 0.970 308 N HN 0.459 nan 8.380 nan 0.000 0.462 309 L N 0.744 121.860 121.223 -0.179 0.000 2.417 309 L HA 0.086 4.424 4.340 -0.002 0.000 0.268 309 L C 0.751 177.515 176.870 -0.175 0.000 1.158 309 L CA -0.586 54.138 54.840 -0.193 0.000 0.819 309 L CB 0.376 42.261 42.059 -0.290 0.000 1.112 309 L HN 0.208 nan 8.230 nan 0.000 0.458 310 D N 1.395 121.719 120.400 -0.126 0.000 2.836 310 D HA -0.170 4.469 4.640 -0.002 0.000 0.220 310 D C 0.814 177.038 176.300 -0.126 0.000 1.094 310 D CA 0.138 54.076 54.000 -0.103 0.000 0.820 310 D CB 0.804 41.556 40.800 -0.080 0.000 1.171 310 D HN 0.382 nan 8.370 nan 0.000 0.507 311 L N 5.845 127.010 121.223 -0.096 0.000 2.046 311 L HA -0.208 4.131 4.340 -0.002 0.000 0.208 311 L C 1.958 178.786 176.870 -0.071 0.000 1.077 311 L CA 1.623 56.410 54.840 -0.088 0.000 0.747 311 L CB -0.727 41.299 42.059 -0.054 0.000 0.896 311 L HN 0.488 nan 8.230 nan 0.000 0.432 312 N N -0.095 118.575 118.700 -0.051 0.000 2.149 312 N HA -0.196 4.542 4.740 -0.002 0.000 0.188 312 N C 1.355 176.842 175.510 -0.037 0.000 1.019 312 N CA 1.684 54.715 53.050 -0.031 0.000 0.857 312 N CB -0.355 38.118 38.487 -0.023 0.000 0.997 312 N HN 0.451 nan 8.380 nan 0.000 0.426 313 D N 1.174 121.532 120.400 -0.070 0.000 2.123 313 D HA -0.068 4.571 4.640 -0.002 0.000 0.200 313 D C 2.072 178.308 176.300 -0.107 0.000 0.976 313 D CA 0.710 54.661 54.000 -0.081 0.000 0.831 313 D CB -0.273 40.466 40.800 -0.101 0.000 0.974 313 D HN 0.340 nan 8.370 nan 0.000 0.469 314 Q N 0.266 119.937 119.800 -0.215 0.000 2.077 314 Q HA -0.135 4.204 4.340 -0.002 0.000 0.206 314 Q C 2.321 178.347 176.000 0.044 0.000 0.989 314 Q CA 1.098 56.734 55.803 -0.279 0.000 0.853 314 Q CB -0.126 28.365 28.738 -0.411 0.000 0.907 314 Q HN 0.161 nan 8.270 nan 0.000 0.418 315 V N 0.523 120.448 119.914 0.018 0.000 2.261 315 V HA -0.276 3.842 4.120 -0.002 0.000 0.246 315 V C 2.224 178.356 176.094 0.064 0.000 1.047 315 V CA 2.278 64.605 62.300 0.045 0.000 1.015 315 V CB -0.903 30.931 31.823 0.018 0.000 0.642 315 V HN 0.454 nan 8.190 nan 0.000 0.446 316 T N 0.346 114.945 114.554 0.075 0.000 2.746 316 T HA -0.137 4.211 4.350 -0.002 0.000 0.267 316 T C 1.909 176.731 174.700 0.203 0.000 1.039 316 T CA 1.485 63.678 62.100 0.154 0.000 1.142 316 T CB -0.309 68.619 68.868 0.101 0.000 0.866 316 T HN 0.263 nan 8.240 nan 0.000 0.444 317 L N 0.008 121.315 121.223 0.141 0.000 2.012 317 L HA -0.091 4.247 4.340 -0.002 0.000 0.210 317 L C 2.496 179.457 176.870 0.151 0.000 1.073 317 L CA 1.133 56.072 54.840 0.166 0.000 0.748 317 L CB -0.511 41.699 42.059 0.252 0.000 0.891 317 L HN 0.228 nan 8.230 nan 0.000 0.431 318 L N 0.036 121.351 121.223 0.153 0.000 1.994 318 L HA -0.263 4.075 4.340 -0.002 0.000 0.208 318 L C 2.744 179.593 176.870 -0.036 0.000 1.071 318 L CA 1.644 56.516 54.840 0.055 0.000 0.745 318 L CB -0.388 41.718 42.059 0.078 0.000 0.892 318 L HN 0.166 nan 8.230 nan 0.000 0.431 319 K N -1.251 119.114 120.400 -0.059 0.000 2.089 319 K HA -0.264 4.055 4.320 -0.002 0.000 0.210 319 K C 2.017 178.375 176.600 -0.403 0.000 1.048 319 K CA 2.134 58.282 56.287 -0.233 0.000 0.926 319 K CB -0.240 32.096 32.500 -0.275 0.000 0.714 319 K HN 0.312 nan 8.250 nan 0.000 0.448 320 Y N -0.946 119.280 120.300 -0.124 0.000 2.347 320 Y HA 0.116 4.665 4.550 -0.003 0.000 0.294 320 Y C 2.452 178.279 175.900 -0.122 0.000 1.117 320 Y CA 0.923 58.902 58.100 -0.201 0.000 1.184 320 Y CB -0.220 38.025 38.460 -0.358 0.000 1.047 320 Y HN 0.175 nan 8.280 nan 0.000 0.546 321 G N -1.003 107.811 108.800 0.023 0.000 2.464 321 G HA2 -0.147 3.811 3.960 -0.002 0.000 0.217 321 G HA3 -0.147 3.811 3.960 -0.002 0.000 0.217 321 G C 1.744 176.583 174.900 -0.101 0.000 1.138 321 G CA 0.808 45.893 45.100 -0.025 0.000 0.793 321 G HN 0.274 nan 8.290 nan 0.000 0.539 322 V N 0.284 120.110 119.914 -0.146 0.000 2.358 322 V HA -0.124 3.995 4.120 -0.002 0.000 0.246 322 V C 2.508 178.337 176.094 -0.442 0.000 1.047 322 V CA 2.186 64.325 62.300 -0.269 0.000 1.035 322 V CB -0.421 31.234 31.823 -0.280 0.000 0.658 322 V HN 0.517 nan 8.190 nan 0.000 0.452 323 H N -0.094 118.797 119.070 -0.298 0.000 2.363 323 H HA -0.066 4.488 4.556 -0.002 0.000 0.301 323 H C 2.295 177.229 175.328 -0.658 0.000 1.074 323 H CA 1.696 57.438 56.048 -0.510 0.000 1.354 323 H CB 0.025 29.583 29.762 -0.339 0.000 1.397 323 H HN 0.499 nan 8.280 nan 0.000 0.516 324 E N 0.317 120.404 120.200 -0.188 0.000 2.086 324 E HA -0.220 4.129 4.350 -0.002 0.000 0.200 324 E C 1.953 178.413 176.600 -0.232 0.000 1.012 324 E CA 1.586 57.907 56.400 -0.133 0.000 0.812 324 E CB -0.148 29.525 29.700 -0.046 0.000 0.743 324 E HN 0.496 nan 8.360 nan 0.000 0.453 325 I N 0.594 121.006 120.570 -0.262 0.000 2.286 325 I HA -0.227 3.942 4.170 -0.002 0.000 0.245 325 I C 2.296 178.222 176.117 -0.318 0.000 1.104 325 I CA 0.743 61.894 61.300 -0.248 0.000 1.397 325 I CB -0.151 37.726 38.000 -0.205 0.000 1.072 325 I HN 0.086 nan 8.210 nan 0.000 0.417 326 I N -0.000 120.293 120.570 -0.462 0.000 2.208 326 I HA -0.336 3.833 4.170 -0.002 0.000 0.245 326 I C 2.420 178.322 176.117 -0.358 0.000 1.097 326 I CA 1.725 62.742 61.300 -0.473 0.000 1.363 326 I CB -0.527 37.106 38.000 -0.613 0.000 1.051 326 I HN 0.172 nan 8.210 nan 0.000 0.413 327 Y N 0.670 120.872 120.300 -0.163 0.000 2.242 327 Y HA -0.165 4.384 4.550 -0.002 0.000 0.291 327 Y C 2.885 178.727 175.900 -0.096 0.000 1.137 327 Y CA 1.036 59.031 58.100 -0.175 0.000 1.181 327 Y CB -1.776 36.486 38.460 -0.329 0.000 0.989 327 Y HN 0.097 nan 8.280 nan 0.000 0.527 328 T N 0.226 114.760 114.554 -0.033 0.000 2.665 328 T HA -0.240 4.109 4.350 -0.002 0.000 0.268 328 T C 1.896 176.576 174.700 -0.033 0.000 1.035 328 T CA 2.016 64.075 62.100 -0.069 0.000 1.151 328 T CB -0.346 68.520 68.868 -0.003 0.000 0.862 328 T HN 0.311 nan 8.240 nan 0.000 0.438 329 M N -0.207 119.353 119.600 -0.067 0.000 2.435 329 M HA 0.174 4.653 4.480 -0.002 0.000 0.265 329 M C 2.095 178.365 176.300 -0.051 0.000 1.104 329 M CA 0.349 55.597 55.300 -0.088 0.000 1.140 329 M CB -0.212 32.222 32.600 -0.275 0.000 1.372 329 M HN 0.128 nan 8.290 nan 0.000 0.456 330 L N 1.366 122.569 121.223 -0.032 0.000 2.042 330 L HA -0.133 4.206 4.340 -0.002 0.000 0.210 330 L C 2.574 179.456 176.870 0.020 0.000 1.076 330 L CA 2.180 57.018 54.840 -0.004 0.000 0.749 330 L CB -0.886 41.192 42.059 0.031 0.000 0.893 330 L HN 0.255 nan 8.230 nan 0.000 0.432 331 A N -1.591 121.272 122.820 0.072 0.000 1.958 331 A HA -0.284 4.035 4.320 -0.002 0.000 0.221 331 A C 2.426 180.068 177.584 0.097 0.000 1.178 331 A CA 2.163 54.248 52.037 0.079 0.000 0.642 331 A CB -1.078 17.967 19.000 0.075 0.000 0.816 331 A HN 0.543 nan 8.150 nan 0.000 0.453 332 S N -0.740 115.022 115.700 0.103 0.000 2.419 332 S HA -0.069 4.399 4.470 -0.002 0.000 0.235 332 S C 1.449 176.103 174.600 0.090 0.000 1.019 332 S CA 1.407 59.669 58.200 0.102 0.000 0.982 332 S CB -0.280 62.970 63.200 0.085 0.000 0.789 332 S HN 0.549 nan 8.310 nan 0.000 0.490 333 L N -0.346 120.921 121.223 0.074 0.000 2.640 333 L HA 0.325 4.663 4.340 -0.002 0.000 0.230 333 L C 0.296 177.238 176.870 0.121 0.000 1.123 333 L CA 0.071 54.965 54.840 0.090 0.000 0.900 333 L CB -0.052 42.041 42.059 0.056 0.000 1.146 333 L HN 0.250 nan 8.230 nan 0.000 0.484 334 M N 0.458 120.120 119.600 0.104 0.000 2.478 334 M HA 0.282 4.760 4.480 -0.002 0.000 0.327 334 M C -0.418 176.011 176.300 0.214 0.000 1.187 334 M CA -0.414 54.972 55.300 0.144 0.000 1.022 334 M CB 1.841 34.453 32.600 0.021 0.000 1.629 334 M HN 0.062 nan 8.290 nan 0.000 0.461 335 N N 0.589 119.476 118.700 0.311 0.000 3.283 335 N HA 0.327 5.066 4.740 -0.002 0.000 0.338 335 N C -0.302 175.390 175.510 0.304 0.000 1.517 335 N CA -0.969 52.239 53.050 0.263 0.000 0.733 335 N CB 0.295 38.920 38.487 0.230 0.000 1.797 335 N HN 0.577 nan 8.380 nan 0.000 0.637 336 K N -1.420 119.103 120.400 0.204 0.000 2.439 336 K HA 0.025 4.344 4.320 -0.002 0.000 0.197 336 K C -0.492 176.150 176.600 0.071 0.000 1.041 336 K CA 1.162 57.537 56.287 0.146 0.000 0.970 336 K CB -0.085 32.468 32.500 0.088 0.000 0.773 336 K HN 0.398 nan 8.250 nan 0.000 0.479 337 D N 0.422 120.914 120.400 0.154 0.000 2.388 337 D HA 0.151 4.789 4.640 -0.002 0.000 0.208 337 D C 0.860 177.231 176.300 0.119 0.000 1.035 337 D CA 0.890 54.978 54.000 0.147 0.000 0.875 337 D CB 1.149 42.108 40.800 0.265 0.000 0.984 337 D HN 0.431 nan 8.370 nan 0.000 0.508 338 G N -0.425 108.490 108.800 0.192 0.000 2.428 338 G HA2 0.393 4.352 3.960 -0.002 0.000 0.305 338 G HA3 0.393 4.352 3.960 -0.002 0.000 0.305 338 G C -2.053 172.827 174.900 -0.033 0.000 1.260 338 G CA -0.291 44.658 45.100 -0.252 0.000 0.853 338 G HN 0.026 nan 8.290 nan 0.000 0.480 339 V N 0.474 120.133 119.914 -0.426 0.000 2.686 339 V HA 0.641 4.759 4.120 -0.002 0.000 0.306 339 V C -0.354 175.663 176.094 -0.129 0.000 1.065 339 V CA -0.849 61.385 62.300 -0.110 0.000 0.894 339 V CB 1.458 33.265 31.823 -0.028 0.000 1.004 339 V HN 0.761 nan 8.190 nan 0.000 0.424 340 L N 7.202 128.505 121.223 0.132 0.000 2.455 340 L HA 0.406 4.745 4.340 -0.002 0.000 0.272 340 L C 0.118 177.058 176.870 0.116 0.000 1.174 340 L CA 0.354 55.314 54.840 0.201 0.000 0.869 340 L CB 0.708 42.896 42.059 0.214 0.000 1.130 340 L HN 0.679 nan 8.230 nan 0.000 0.474 341 I N -1.243 119.407 120.570 0.134 0.000 3.206 341 I HA 0.509 4.678 4.170 -0.002 0.000 0.313 341 I C 0.176 176.372 176.117 0.131 0.000 1.103 341 I CA -1.024 60.346 61.300 0.117 0.000 0.985 341 I CB 1.909 39.981 38.000 0.119 0.000 1.240 341 I HN 0.527 nan 8.210 nan 0.000 0.464 342 S N 1.742 117.521 115.700 0.132 0.000 3.356 342 S HA -0.179 4.289 4.470 -0.002 0.000 0.376 342 S C 0.390 175.063 174.600 0.121 0.000 0.924 342 S CA 1.258 59.542 58.200 0.140 0.000 1.316 342 S CB -1.676 61.605 63.200 0.135 0.000 0.922 342 S HN 1.000 nan 8.310 nan 0.000 0.553 343 E N -1.405 118.858 120.200 0.105 0.000 2.971 343 E HA -0.284 4.064 4.350 -0.002 0.000 0.271 343 E C 1.021 177.675 176.600 0.090 0.000 1.053 343 E CA 1.079 57.531 56.400 0.087 0.000 0.817 343 E CB -2.022 27.729 29.700 0.085 0.000 1.410 343 E HN 1.851 nan 8.360 nan 0.000 0.445 344 G N -0.498 108.366 108.800 0.107 0.000 2.175 344 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.244 344 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.244 344 G C 0.675 175.651 174.900 0.126 0.000 0.982 344 G CA 0.331 45.502 45.100 0.118 0.000 0.641 344 G HN 0.237 nan 8.290 nan 0.000 0.527 345 Q N 0.159 120.034 119.800 0.125 0.000 2.472 345 Q HA 0.264 4.603 4.340 -0.002 0.000 0.208 345 Q C 1.296 177.405 176.000 0.181 0.000 0.958 345 Q CA 1.218 57.098 55.803 0.128 0.000 0.932 345 Q CB 0.632 29.432 28.738 0.104 0.000 1.007 345 Q HN 0.916 nan 8.270 nan 0.000 0.508 346 G N -0.099 108.827 108.800 0.208 0.000 2.708 346 G HA2 0.546 4.505 3.960 -0.002 0.000 0.289 346 G HA3 0.546 4.505 3.960 -0.002 0.000 0.289 346 G C -2.028 173.059 174.900 0.313 0.000 1.416 346 G CA -0.600 44.660 45.100 0.267 0.000 0.829 346 G HN 0.069 nan 8.290 nan 0.000 0.480 347 F N 0.603 120.621 119.950 0.114 0.000 2.653 347 F HA 0.668 5.194 4.527 -0.003 0.000 0.327 347 F C -0.609 175.261 175.800 0.117 0.000 1.195 347 F CA -0.867 57.197 58.000 0.106 0.000 0.993 347 F CB 1.785 40.826 39.000 0.069 0.000 1.259 347 F HN 0.360 nan 8.300 nan 0.000 0.478 348 M N 4.899 124.369 119.600 -0.216 0.000 2.300 348 M HA 0.354 4.833 4.480 -0.002 0.000 0.348 348 M C -0.018 176.133 176.300 -0.249 0.000 1.151 348 M CA -0.748 54.515 55.300 -0.062 0.000 1.046 348 M CB 2.062 34.734 32.600 0.120 0.000 1.647 348 M HN 0.724 nan 8.290 nan 0.000 0.451 349 T N -0.740 113.814 114.554 0.001 0.000 2.910 349 T HA 0.289 4.638 4.350 -0.002 0.000 0.293 349 T C 0.951 175.619 174.700 -0.053 0.000 1.015 349 T CA -0.709 61.381 62.100 -0.016 0.000 1.094 349 T CB 1.561 70.519 68.868 0.150 0.000 0.968 349 T HN 0.805 nan 8.240 nan 0.000 0.521 350 R N 0.683 121.010 120.500 -0.288 0.000 2.083 350 R HA -0.138 4.200 4.340 -0.002 0.000 0.237 350 R C 1.991 178.136 176.300 -0.257 0.000 1.137 350 R CA 1.617 57.332 56.100 -0.643 0.000 0.951 350 R CB -0.203 29.538 30.300 -0.931 0.000 0.851 350 R HN 0.722 nan 8.270 nan 0.000 0.434 351 E N -0.098 120.040 120.200 -0.103 0.000 2.153 351 E HA -0.201 4.148 4.350 -0.002 0.000 0.194 351 E C 1.624 178.284 176.600 0.101 0.000 0.988 351 E CA 0.883 57.283 56.400 0.001 0.000 0.811 351 E CB -0.319 29.401 29.700 0.034 0.000 0.746 351 E HN 0.351 nan 8.360 nan 0.000 0.466 352 F N 1.112 121.058 119.950 -0.007 0.000 2.163 352 F HA -0.051 4.474 4.527 -0.003 0.000 0.297 352 F C 2.037 177.856 175.800 0.031 0.000 1.094 352 F CA 0.884 58.898 58.000 0.022 0.000 1.290 352 F CB -0.301 38.718 39.000 0.033 0.000 1.017 352 F HN -0.099 nan 8.300 nan 0.000 0.483 353 L N 0.281 121.438 121.223 -0.110 0.000 2.093 353 L HA -0.188 4.151 4.340 -0.002 0.000 0.208 353 L C 2.558 179.381 176.870 -0.078 0.000 1.085 353 L CA 1.514 56.269 54.840 -0.142 0.000 0.755 353 L CB -0.714 41.406 42.059 0.102 0.000 0.904 353 L HN 0.092 nan 8.230 nan 0.000 0.435 354 K N 0.128 120.501 120.400 -0.045 0.000 2.217 354 K HA -0.141 4.178 4.320 -0.002 0.000 0.202 354 K C 2.224 178.810 176.600 -0.025 0.000 1.051 354 K CA 1.381 57.659 56.287 -0.015 0.000 0.952 354 K CB 0.060 32.541 32.500 -0.032 0.000 0.736 354 K HN 0.318 nan 8.250 nan 0.000 0.453 355 S N 0.334 116.002 115.700 -0.053 0.000 2.561 355 S HA 0.039 4.507 4.470 -0.002 0.000 0.225 355 S C 0.826 175.394 174.600 -0.053 0.000 0.977 355 S CA -0.223 57.959 58.200 -0.029 0.000 0.926 355 S CB -0.293 62.917 63.200 0.017 0.000 0.769 355 S HN 0.158 nan 8.310 nan 0.000 0.533 356 L N 3.203 124.368 121.223 -0.098 0.000 2.456 356 L HA 0.226 4.564 4.340 -0.002 0.000 0.272 356 L C 0.715 177.602 176.870 0.027 0.000 1.189 356 L CA -0.696 54.101 54.840 -0.073 0.000 0.846 356 L CB 0.392 42.399 42.059 -0.086 0.000 1.111 356 L HN 0.405 nan 8.230 nan 0.000 0.475 357 R N 1.979 122.504 120.500 0.042 0.000 2.505 357 R HA -0.182 4.156 4.340 -0.002 0.000 0.274 357 R C 0.872 177.244 176.300 0.120 0.000 0.955 357 R CA -0.292 55.855 56.100 0.077 0.000 1.109 357 R CB -0.040 30.309 30.300 0.081 0.000 0.890 357 R HN 0.486 nan 8.270 nan 0.000 0.415 358 K N 3.859 124.293 120.400 0.055 0.000 2.063 358 K HA -0.253 4.065 4.320 -0.002 0.000 0.225 358 K C -0.909 175.680 176.600 -0.019 0.000 0.954 358 K CA 2.829 59.120 56.287 0.007 0.000 0.988 358 K CB -1.295 31.192 32.500 -0.022 0.000 0.842 358 K HN 0.666 nan 8.250 nan 0.000 0.475 359 P HA -0.083 nan 4.420 nan 0.000 0.215 359 P C 1.454 178.683 177.300 -0.117 0.000 1.157 359 P CA 1.511 64.479 63.100 -0.219 0.000 0.856 359 P CB -0.197 31.275 31.700 -0.380 0.000 0.786 360 F N 1.382 121.384 119.950 0.086 0.000 2.043 360 F HA -0.142 4.383 4.527 -0.003 0.000 0.297 360 F C 2.844 178.744 175.800 0.166 0.000 1.118 360 F CA 2.153 60.234 58.000 0.135 0.000 1.202 360 F CB -2.007 36.971 39.000 -0.035 0.000 0.965 360 F HN -0.021 nan 8.300 nan 0.000 0.482 361 G N -0.313 108.626 108.800 0.232 0.000 2.505 361 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.220 361 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.220 361 G C 1.314 176.277 174.900 0.105 0.000 1.145 361 G CA 1.374 46.548 45.100 0.123 0.000 0.761 361 G HN 0.310 nan 8.290 nan 0.000 0.571 362 D N -0.049 120.373 120.400 0.035 0.000 2.351 362 D HA -0.041 4.598 4.640 -0.002 0.000 0.216 362 D C 1.822 178.062 176.300 -0.100 0.000 0.968 362 D CA 0.399 54.356 54.000 -0.072 0.000 0.899 362 D CB -0.187 40.498 40.800 -0.191 0.000 0.907 362 D HN 0.393 nan 8.370 nan 0.000 0.514 363 F N 0.187 120.135 119.950 -0.004 0.000 2.456 363 F HA -0.007 4.519 4.527 -0.003 0.000 0.298 363 F C 2.336 178.196 175.800 0.100 0.000 1.104 363 F CA 0.559 58.588 58.000 0.048 0.000 1.435 363 F CB 0.103 39.183 39.000 0.133 0.000 1.078 363 F HN -0.107 nan 8.300 nan 0.000 0.546 364 M N -1.127 118.651 119.600 0.296 0.000 2.398 364 M HA -0.004 4.475 4.480 -0.002 0.000 0.261 364 M C 2.123 178.623 176.300 0.334 0.000 1.125 364 M CA 0.971 56.453 55.300 0.304 0.000 1.183 364 M CB -1.155 31.636 32.600 0.318 0.000 1.322 364 M HN -0.057 nan 8.290 nan 0.000 0.467 365 E N 1.214 121.568 120.200 0.257 0.000 2.070 365 E HA -0.132 4.216 4.350 -0.002 0.000 0.197 365 E C -0.899 175.825 176.600 0.207 0.000 1.004 365 E CA 1.897 58.443 56.400 0.243 0.000 0.805 365 E CB -1.457 28.311 29.700 0.112 0.000 0.744 365 E HN 0.218 nan 8.360 nan 0.000 0.451 366 P HA -0.078 nan 4.420 nan 0.000 0.221 366 P C 0.693 178.032 177.300 0.064 0.000 1.150 366 P CA 1.423 64.560 63.100 0.061 0.000 0.800 366 P CB 0.104 31.792 31.700 -0.020 0.000 0.787 367 K N -1.247 119.163 120.400 0.017 0.000 2.097 367 K HA -0.078 4.241 4.320 -0.002 0.000 0.206 367 K C 1.684 178.301 176.600 0.028 0.000 1.049 367 K CA 1.441 57.709 56.287 -0.032 0.000 0.933 367 K CB -1.093 31.320 32.500 -0.145 0.000 0.717 367 K HN 0.136 nan 8.250 nan 0.000 0.442 368 F N 1.040 121.051 119.950 0.102 0.000 2.163 368 F HA -0.056 4.469 4.527 -0.002 0.000 0.297 368 F C 2.042 177.893 175.800 0.084 0.000 1.094 368 F CA 1.147 59.200 58.000 0.088 0.000 1.290 368 F CB -0.215 38.822 39.000 0.062 0.000 1.017 368 F HN 0.070 nan 8.300 nan 0.000 0.483 369 E N -0.326 120.033 120.200 0.266 0.000 2.051 369 E HA -0.252 4.097 4.350 -0.002 0.000 0.192 369 E C 2.019 178.717 176.600 0.164 0.000 0.991 369 E CA 1.530 58.035 56.400 0.176 0.000 0.799 369 E CB -0.438 29.344 29.700 0.136 0.000 0.748 369 E HN 0.365 nan 8.360 nan 0.000 0.449 370 F N 1.671 121.651 119.950 0.050 0.000 2.043 370 F HA -0.282 4.243 4.527 -0.003 0.000 0.297 370 F C 2.200 178.049 175.800 0.081 0.000 1.121 370 F CA 1.730 59.754 58.000 0.041 0.000 1.199 370 F CB -0.717 38.271 39.000 -0.020 0.000 0.968 370 F HN -0.020 nan 8.300 nan 0.000 0.478 371 A N 0.337 123.085 122.820 -0.121 0.000 1.884 371 A HA -0.231 4.087 4.320 -0.002 0.000 0.219 371 A C 2.349 179.877 177.584 -0.094 0.000 1.197 371 A CA 2.760 54.700 52.037 -0.162 0.000 0.637 371 A CB -1.587 17.419 19.000 0.011 0.000 0.827 371 A HN 0.353 nan 8.150 nan 0.000 0.450 372 V N 0.150 120.069 119.914 0.009 0.000 2.282 372 V HA -0.344 3.774 4.120 -0.002 0.000 0.249 372 V C 2.508 178.584 176.094 -0.031 0.000 1.057 372 V CA 2.579 64.894 62.300 0.026 0.000 1.032 372 V CB -0.778 31.087 31.823 0.071 0.000 0.645 372 V HN 0.583 nan 8.190 nan 0.000 0.447 373 K N -0.953 119.411 120.400 -0.059 0.000 2.025 373 K HA -0.159 4.159 4.320 -0.002 0.000 0.207 373 K C 2.133 178.660 176.600 -0.121 0.000 1.049 373 K CA 1.760 58.002 56.287 -0.074 0.000 0.933 373 K CB -0.372 32.104 32.500 -0.039 0.000 0.714 373 K HN 0.417 nan 8.250 nan 0.000 0.438 374 F N 2.820 122.499 119.950 -0.450 0.000 2.171 374 F HA -0.167 4.359 4.527 -0.003 0.000 0.300 374 F C 1.759 177.392 175.800 -0.279 0.000 1.090 374 F CA 1.320 59.048 58.000 -0.453 0.000 1.293 374 F CB -0.124 38.398 39.000 -0.798 0.000 1.013 374 F HN 0.028 nan 8.300 nan 0.000 0.486 375 N N 0.552 119.201 118.700 -0.086 0.000 2.289 375 N HA -0.100 4.639 4.740 -0.002 0.000 0.184 375 N C 1.831 177.255 175.510 -0.144 0.000 1.016 375 N CA 1.120 54.113 53.050 -0.095 0.000 0.872 375 N CB -0.567 37.916 38.487 -0.006 0.000 0.973 375 N HN 0.380 nan 8.380 nan 0.000 0.433 376 A N 0.428 123.164 122.820 -0.140 0.000 2.168 376 A HA 0.045 4.364 4.320 -0.002 0.000 0.215 376 A C 2.054 179.525 177.584 -0.187 0.000 1.152 376 A CA 0.405 52.365 52.037 -0.127 0.000 0.716 376 A CB -0.404 18.542 19.000 -0.091 0.000 0.794 376 A HN 0.215 nan 8.150 nan 0.000 0.465 377 L N -1.189 119.857 121.223 -0.296 0.000 2.465 377 L HA -0.025 4.314 4.340 -0.002 0.000 0.224 377 L C 0.617 177.255 176.870 -0.387 0.000 1.145 377 L CA 0.381 54.994 54.840 -0.378 0.000 0.834 377 L CB -0.449 41.275 42.059 -0.559 0.000 0.944 377 L HN 0.371 nan 8.230 nan 0.000 0.451 378 E N 1.005 121.026 120.200 -0.297 0.000 2.440 378 E HA -0.219 4.129 4.350 -0.002 0.000 0.246 378 E C -0.047 176.435 176.600 -0.198 0.000 1.165 378 E CA 0.421 56.703 56.400 -0.196 0.000 0.726 378 E CB -1.412 28.224 29.700 -0.107 0.000 1.271 378 E HN 0.452 nan 8.360 nan 0.000 0.397 379 L N 0.889 121.928 121.223 -0.306 0.000 2.483 379 L HA 0.012 4.351 4.340 -0.002 0.000 0.276 379 L C 1.157 177.988 176.870 -0.064 0.000 1.213 379 L CA 0.452 55.170 54.840 -0.203 0.000 0.843 379 L CB 0.181 42.050 42.059 -0.316 0.000 1.107 379 L HN 0.105 nan 8.230 nan 0.000 0.487 380 D N -0.801 119.591 120.400 -0.014 0.000 2.592 380 D HA 0.143 4.782 4.640 -0.002 0.000 0.259 380 D C 0.281 176.518 176.300 -0.104 0.000 1.144 380 D CA -0.642 53.334 54.000 -0.040 0.000 1.080 380 D CB 0.565 41.330 40.800 -0.058 0.000 1.225 380 D HN 0.351 nan 8.370 nan 0.000 0.619 381 D N -0.703 119.625 120.400 -0.120 0.000 2.144 381 D HA -0.162 4.477 4.640 -0.002 0.000 0.199 381 D C 1.944 177.912 176.300 -0.553 0.000 0.984 381 D CA 1.940 55.796 54.000 -0.239 0.000 0.834 381 D CB -0.136 40.732 40.800 0.113 0.000 0.955 381 D HN 0.477 nan 8.370 nan 0.000 0.465 382 S N 0.848 116.125 115.700 -0.706 0.000 2.387 382 S HA -0.131 4.337 4.470 -0.002 0.000 0.226 382 S C 1.547 175.947 174.600 -0.335 0.000 1.026 382 S CA 0.803 58.505 58.200 -0.831 0.000 0.972 382 S CB -0.051 62.478 63.200 -1.117 0.000 0.814 382 S HN 0.022 nan 8.310 nan 0.000 0.477 383 D N 2.281 122.553 120.400 -0.214 0.000 2.092 383 D HA -0.051 4.588 4.640 -0.002 0.000 0.193 383 D C 2.106 178.410 176.300 0.007 0.000 0.994 383 D CA 1.262 55.227 54.000 -0.058 0.000 0.828 383 D CB -0.592 40.199 40.800 -0.014 0.000 0.963 383 D HN 0.363 nan 8.370 nan 0.000 0.450 384 L N 0.946 122.149 121.223 -0.034 0.000 2.043 384 L HA -0.227 4.112 4.340 -0.002 0.000 0.212 384 L C 2.660 179.586 176.870 0.095 0.000 1.075 384 L CA 1.271 56.168 54.840 0.095 0.000 0.752 384 L CB -0.548 41.550 42.059 0.065 0.000 0.891 384 L HN -0.009 nan 8.230 nan 0.000 0.432 385 A N 0.489 123.197 122.820 -0.187 0.000 1.917 385 A HA -0.226 4.092 4.320 -0.002 0.000 0.219 385 A C 2.139 179.882 177.584 0.264 0.000 1.182 385 A CA 2.062 54.107 52.037 0.014 0.000 0.633 385 A CB -0.723 18.238 19.000 -0.064 0.000 0.819 385 A HN 0.468 nan 8.150 nan 0.000 0.448 386 I N -2.601 118.089 120.570 0.199 0.000 2.406 386 I HA -0.094 4.075 4.170 -0.002 0.000 0.249 386 I C 2.303 178.594 176.117 0.290 0.000 1.122 386 I CA 0.935 62.378 61.300 0.238 0.000 1.431 386 I CB -0.474 37.638 38.000 0.186 0.000 1.087 386 I HN 0.316 nan 8.210 nan 0.000 0.424 387 F N 2.315 122.352 119.950 0.144 0.000 2.120 387 F HA -0.238 4.287 4.527 -0.002 0.000 0.300 387 F C 2.325 178.223 175.800 0.162 0.000 1.095 387 F CA 1.554 59.651 58.000 0.160 0.000 1.249 387 F CB -0.192 38.917 39.000 0.181 0.000 0.995 387 F HN -0.083 nan 8.300 nan 0.000 0.480 388 I N -0.025 120.614 120.570 0.114 0.000 2.439 388 I HA -0.176 3.992 4.170 -0.002 0.000 0.251 388 I C 2.612 178.779 176.117 0.083 0.000 1.139 388 I CA 1.251 62.550 61.300 -0.002 0.000 1.438 388 I CB -1.757 36.300 38.000 0.095 0.000 1.085 388 I HN 0.206 nan 8.210 nan 0.000 0.427 389 A N 0.684 123.643 122.820 0.231 0.000 1.930 389 A HA -0.120 4.199 4.320 -0.002 0.000 0.217 389 A C 2.494 180.124 177.584 0.076 0.000 1.175 389 A CA 1.360 53.505 52.037 0.180 0.000 0.627 389 A CB -0.818 18.300 19.000 0.197 0.000 0.815 389 A HN 0.224 nan 8.150 nan 0.000 0.443 390 V N 0.295 120.242 119.914 0.055 0.000 2.343 390 V HA -0.283 3.836 4.120 -0.002 0.000 0.247 390 V C 2.420 178.478 176.094 -0.061 0.000 1.051 390 V CA 2.062 64.378 62.300 0.026 0.000 1.036 390 V CB -0.684 31.190 31.823 0.085 0.000 0.654 390 V HN 0.582 nan 8.190 nan 0.000 0.451 391 I N -0.392 120.058 120.570 -0.199 0.000 2.127 391 I HA -0.295 3.874 4.170 -0.002 0.000 0.241 391 I C 2.309 178.383 176.117 -0.073 0.000 1.075 391 I CA 1.950 63.131 61.300 -0.199 0.000 1.334 391 I CB -0.400 37.402 38.000 -0.330 0.000 1.040 391 I HN 0.221 nan 8.210 nan 0.000 0.405 392 I N 0.251 120.798 120.570 -0.038 0.000 2.151 392 I HA -0.274 3.894 4.170 -0.002 0.000 0.243 392 I C 1.197 177.354 176.117 0.067 0.000 1.080 392 I CA 1.105 62.411 61.300 0.011 0.000 1.339 392 I CB -0.203 37.785 38.000 -0.019 0.000 1.039 392 I HN 0.162 nan 8.210 nan 0.000 0.409 393 L N 1.736 123.000 121.223 0.069 0.000 2.727 393 L HA 0.154 4.493 4.340 -0.002 0.000 0.237 393 L C 0.028 176.929 176.870 0.051 0.000 1.370 393 L CA 0.598 55.493 54.840 0.091 0.000 1.248 393 L CB -1.150 40.971 42.059 0.103 0.000 1.556 393 L HN 0.072 nan 8.230 nan 0.000 0.420 394 S N 0.077 115.796 115.700 0.032 0.000 2.420 394 S HA 0.351 4.819 4.470 -0.002 0.000 0.313 394 S C 1.355 175.951 174.600 -0.007 0.000 1.079 394 S CA -0.426 57.779 58.200 0.008 0.000 1.104 394 S CB 1.650 64.845 63.200 -0.009 0.000 0.969 394 S HN 0.631 nan 8.310 nan 0.000 0.471 395 G N 1.786 110.584 108.800 -0.003 0.000 2.679 395 G HA2 -0.109 3.850 3.960 -0.002 0.000 0.212 395 G HA3 -0.109 3.850 3.960 -0.002 0.000 0.212 395 G C 0.698 175.574 174.900 -0.039 0.000 1.137 395 G CA 0.170 45.261 45.100 -0.016 0.000 0.787 395 G HN 0.756 nan 8.290 nan 0.000 0.534 396 D N 0.091 120.463 120.400 -0.046 0.000 2.395 396 D HA 0.059 4.698 4.640 -0.002 0.000 0.226 396 D C 0.463 176.678 176.300 -0.141 0.000 1.146 396 D CA -0.514 53.446 54.000 -0.067 0.000 0.830 396 D CB 0.020 40.801 40.800 -0.032 0.000 0.958 396 D HN -0.087 nan 8.370 nan 0.000 0.501 397 R N 1.389 121.768 120.500 -0.202 0.000 2.543 397 R HA 0.300 4.638 4.340 -0.002 0.000 0.277 397 R C -2.337 173.705 176.300 -0.430 0.000 1.074 397 R CA -2.101 53.739 56.100 -0.433 0.000 1.076 397 R CB -0.644 29.414 30.300 -0.403 0.000 0.993 397 R HN 0.106 nan 8.270 nan 0.000 0.459 398 P HA 0.060 nan 4.420 nan 0.000 0.264 398 P C 0.552 177.709 177.300 -0.238 0.000 1.193 398 P CA 0.682 63.574 63.100 -0.346 0.000 0.763 398 P CB 0.503 32.005 31.700 -0.329 0.000 0.810 399 G N 2.037 110.768 108.800 -0.114 0.000 2.141 399 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.231 399 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.231 399 G C -0.118 174.755 174.900 -0.046 0.000 0.984 399 G CA -0.576 44.494 45.100 -0.052 0.000 0.660 399 G HN 0.446 nan 8.290 nan 0.000 0.525 400 L N 0.618 121.800 121.223 -0.068 0.000 2.410 400 L HA 0.333 4.672 4.340 -0.002 0.000 0.273 400 L C 2.087 178.933 176.870 -0.039 0.000 1.152 400 L CA -0.598 54.210 54.840 -0.053 0.000 0.855 400 L CB 0.776 42.797 42.059 -0.062 0.000 1.129 400 L HN 0.098 nan 8.230 nan 0.000 0.463 401 L N 2.360 123.562 121.223 -0.035 0.000 2.131 401 L HA -0.001 4.338 4.340 -0.002 0.000 0.206 401 L C 0.674 177.526 176.870 -0.030 0.000 1.087 401 L CA 0.883 55.705 54.840 -0.030 0.000 0.767 401 L CB -0.116 41.926 42.059 -0.028 0.000 0.917 401 L HN 0.649 nan 8.230 nan 0.000 0.441 402 N N -1.066 117.613 118.700 -0.035 0.000 2.640 402 N HA 0.164 4.902 4.740 -0.002 0.000 0.262 402 N C 0.260 175.752 175.510 -0.031 0.000 1.174 402 N CA -0.049 52.982 53.050 -0.032 0.000 0.791 402 N CB 1.509 39.974 38.487 -0.037 0.000 1.279 402 N HN -0.264 nan 8.380 nan 0.000 0.535 403 V N 2.648 122.547 119.914 -0.025 0.000 2.346 403 V HA -0.123 3.996 4.120 -0.002 0.000 0.244 403 V C 2.283 178.369 176.094 -0.013 0.000 1.037 403 V CA 1.466 63.753 62.300 -0.021 0.000 1.029 403 V CB -0.247 31.564 31.823 -0.020 0.000 0.663 403 V HN 0.510 nan 8.190 nan 0.000 0.454 404 K N 0.889 121.283 120.400 -0.010 0.000 2.032 404 K HA -0.160 4.158 4.320 -0.002 0.000 0.209 404 K C -0.353 176.246 176.600 -0.002 0.000 1.048 404 K CA 2.044 58.328 56.287 -0.003 0.000 0.927 404 K CB -1.346 31.152 32.500 -0.003 0.000 0.712 404 K HN 0.387 nan 8.250 nan 0.000 0.441 405 P HA -0.075 nan 4.420 nan 0.000 0.221 405 P C 0.949 178.248 177.300 -0.002 0.000 1.150 405 P CA 1.127 64.222 63.100 -0.008 0.000 0.800 405 P CB 0.023 31.711 31.700 -0.021 0.000 0.787 406 I N -0.061 120.506 120.570 -0.004 0.000 2.142 406 I HA -0.248 3.920 4.170 -0.002 0.000 0.240 406 I C 2.219 178.351 176.117 0.026 0.000 1.078 406 I CA 1.650 62.956 61.300 0.011 0.000 1.343 406 I CB -0.754 37.247 38.000 0.002 0.000 1.046 406 I HN 0.001 nan 8.210 nan 0.000 0.405 407 E N 0.812 121.023 120.200 0.019 0.000 2.110 407 E HA -0.243 4.105 4.350 -0.002 0.000 0.193 407 E C 1.713 178.333 176.600 0.033 0.000 0.988 407 E CA 1.479 57.896 56.400 0.027 0.000 0.804 407 E CB -0.170 29.543 29.700 0.020 0.000 0.745 407 E HN 0.454 nan 8.360 nan 0.000 0.458 408 D N 0.695 121.111 120.400 0.026 0.000 2.123 408 D HA -0.146 4.492 4.640 -0.002 0.000 0.196 408 D C 1.874 178.196 176.300 0.037 0.000 0.992 408 D CA 0.941 54.958 54.000 0.028 0.000 0.833 408 D CB -0.115 40.696 40.800 0.018 0.000 0.954 408 D HN 0.171 nan 8.370 nan 0.000 0.455 409 I N 0.211 120.806 120.570 0.041 0.000 2.252 409 I HA -0.236 3.932 4.170 -0.002 0.000 0.245 409 I C 2.505 178.663 176.117 0.067 0.000 1.102 409 I CA 0.861 62.193 61.300 0.055 0.000 1.385 409 I CB -0.233 37.806 38.000 0.065 0.000 1.064 409 I HN 0.026 nan 8.210 nan 0.000 0.414 410 Q N 0.972 120.812 119.800 0.067 0.000 2.050 410 Q HA -0.310 4.029 4.340 -0.002 0.000 0.202 410 Q C 1.815 177.869 176.000 0.089 0.000 0.980 410 Q CA 2.457 58.306 55.803 0.078 0.000 0.840 410 Q CB -0.095 28.683 28.738 0.067 0.000 0.898 410 Q HN 0.503 nan 8.270 nan 0.000 0.424 411 D N -0.015 120.431 120.400 0.077 0.000 2.106 411 D HA -0.252 4.387 4.640 -0.002 0.000 0.191 411 D C 1.694 178.041 176.300 0.078 0.000 0.997 411 D CA 1.816 55.864 54.000 0.080 0.000 0.834 411 D CB -0.347 40.489 40.800 0.060 0.000 0.956 411 D HN 0.261 nan 8.370 nan 0.000 0.448 412 N N -0.626 118.113 118.700 0.065 0.000 2.166 412 N HA -0.101 4.638 4.740 -0.002 0.000 0.186 412 N C 1.824 177.379 175.510 0.075 0.000 1.019 412 N CA 1.004 54.089 53.050 0.059 0.000 0.856 412 N CB -0.264 38.252 38.487 0.048 0.000 0.993 412 N HN 0.330 nan 8.380 nan 0.000 0.426 413 L N -0.125 121.154 121.223 0.093 0.000 2.093 413 L HA -0.094 4.244 4.340 -0.002 0.000 0.208 413 L C 2.230 179.186 176.870 0.144 0.000 1.085 413 L CA 0.639 55.549 54.840 0.117 0.000 0.755 413 L CB -0.388 41.746 42.059 0.124 0.000 0.904 413 L HN 0.229 nan 8.230 nan 0.000 0.435 414 L N -0.751 120.568 121.223 0.160 0.000 2.046 414 L HA -0.252 4.086 4.340 -0.002 0.000 0.208 414 L C 2.733 179.677 176.870 0.123 0.000 1.077 414 L CA 1.405 56.391 54.840 0.243 0.000 0.747 414 L CB -0.447 41.777 42.059 0.275 0.000 0.896 414 L HN 0.340 nan 8.230 nan 0.000 0.432 415 Q N -0.490 119.338 119.800 0.048 0.000 2.084 415 Q HA -0.191 4.147 4.340 -0.002 0.000 0.202 415 Q C 2.435 178.406 176.000 -0.048 0.000 0.978 415 Q CA 1.575 57.354 55.803 -0.040 0.000 0.844 415 Q CB -0.298 28.435 28.738 -0.009 0.000 0.898 415 Q HN 0.563 nan 8.270 nan 0.000 0.426 416 A N 0.928 123.756 122.820 0.014 0.000 1.902 416 A HA -0.187 4.131 4.320 -0.002 0.000 0.217 416 A C 2.059 179.659 177.584 0.027 0.000 1.181 416 A CA 1.247 53.299 52.037 0.026 0.000 0.623 416 A CB -0.645 18.393 19.000 0.064 0.000 0.818 416 A HN 0.341 nan 8.150 nan 0.000 0.443 417 L N 0.075 121.344 121.223 0.077 0.000 2.017 417 L HA -0.148 4.190 4.340 -0.002 0.000 0.208 417 L C 2.228 179.096 176.870 -0.004 0.000 1.073 417 L CA 2.681 57.598 54.840 0.129 0.000 0.745 417 L CB -0.840 41.406 42.059 0.311 0.000 0.894 417 L HN 0.604 nan 8.230 nan 0.000 0.432 418 E N -0.838 119.190 120.200 -0.288 0.000 2.065 418 E HA -0.316 4.033 4.350 -0.002 0.000 0.201 418 E C 2.182 178.625 176.600 -0.261 0.000 1.016 418 E CA 2.061 58.089 56.400 -0.619 0.000 0.818 418 E CB -0.356 28.826 29.700 -0.863 0.000 0.749 418 E HN 0.415 nan 8.360 nan 0.000 0.453 419 L N 1.025 122.150 121.223 -0.163 0.000 2.093 419 L HA -0.187 4.152 4.340 -0.002 0.000 0.208 419 L C 2.395 179.232 176.870 -0.055 0.000 1.085 419 L CA 2.006 56.791 54.840 -0.091 0.000 0.755 419 L CB -0.683 41.339 42.059 -0.062 0.000 0.904 419 L HN 0.174 nan 8.230 nan 0.000 0.435 420 Q N -0.629 119.151 119.800 -0.034 0.000 2.170 420 Q HA -0.165 4.173 4.340 -0.002 0.000 0.203 420 Q C 1.992 177.994 176.000 0.002 0.000 0.976 420 Q CA 1.948 57.740 55.803 -0.018 0.000 0.858 420 Q CB -0.326 28.413 28.738 0.001 0.000 0.907 420 Q HN 0.624 nan 8.270 nan 0.000 0.433 421 L N -0.465 120.777 121.223 0.031 0.000 2.131 421 L HA -0.051 4.288 4.340 -0.002 0.000 0.206 421 L C 2.321 179.234 176.870 0.071 0.000 1.087 421 L CA 0.984 55.889 54.840 0.108 0.000 0.767 421 L CB -0.368 41.760 42.059 0.115 0.000 0.917 421 L HN 0.119 nan 8.230 nan 0.000 0.441 422 K N 0.515 120.917 120.400 0.004 0.000 2.009 422 K HA -0.168 4.150 4.320 -0.002 0.000 0.210 422 K C 2.098 178.684 176.600 -0.022 0.000 1.049 422 K CA 1.364 57.645 56.287 -0.011 0.000 0.929 422 K CB -0.318 32.158 32.500 -0.040 0.000 0.714 422 K HN 0.227 nan 8.250 nan 0.000 0.440 423 L N 0.801 122.000 121.223 -0.040 0.000 2.027 423 L HA -0.169 4.169 4.340 -0.002 0.000 0.206 423 L C 2.301 179.111 176.870 -0.101 0.000 1.074 423 L CA 1.042 55.847 54.840 -0.059 0.000 0.745 423 L CB -0.485 41.540 42.059 -0.056 0.000 0.898 423 L HN 0.227 nan 8.230 nan 0.000 0.433 424 N N -1.062 117.550 118.700 -0.148 0.000 2.300 424 N HA -0.104 4.634 4.740 -0.002 0.000 0.179 424 N C 0.558 175.731 175.510 -0.562 0.000 1.016 424 N CA 0.913 53.758 53.050 -0.342 0.000 0.876 424 N CB 0.265 38.521 38.487 -0.384 0.000 0.979 424 N HN 0.307 nan 8.380 nan 0.000 0.432 425 H N -0.876 118.161 119.070 -0.054 0.000 2.439 425 H HA 0.246 4.800 4.556 -0.003 0.000 0.230 425 H C -1.790 173.514 175.328 -0.039 0.000 1.420 425 H CA -1.236 54.781 56.048 -0.051 0.000 1.305 425 H CB 1.361 31.087 29.762 -0.060 0.000 1.667 425 H HN 0.272 nan 8.280 nan 0.000 0.515 426 P HA -0.129 nan 4.420 nan 0.000 0.218 426 P C 1.020 178.331 177.300 0.019 0.000 1.149 426 P CA 1.073 64.179 63.100 0.010 0.000 0.817 426 P CB 0.564 32.255 31.700 -0.013 0.000 0.785 427 E N -0.397 119.817 120.200 0.023 0.000 2.489 427 E HA 0.043 4.391 4.350 -0.002 0.000 0.193 427 E C 0.429 177.040 176.600 0.018 0.000 1.057 427 E CA -0.030 56.379 56.400 0.016 0.000 0.866 427 E CB 0.082 29.788 29.700 0.010 0.000 0.916 427 E HN 0.071 nan 8.360 nan 0.000 0.500 428 S N 0.806 116.526 115.700 0.034 0.000 2.404 428 S HA 0.169 4.638 4.470 -0.002 0.000 0.309 428 S C -0.279 174.322 174.600 0.001 0.000 1.076 428 S CA -0.478 57.726 58.200 0.006 0.000 1.095 428 S CB 1.097 64.288 63.200 -0.015 0.000 0.972 428 S HN -0.036 nan 8.310 nan 0.000 0.484 429 S N 3.907 119.603 115.700 -0.006 0.000 2.528 429 S HA 0.179 4.648 4.470 -0.002 0.000 0.277 429 S C 0.298 174.901 174.600 0.004 0.000 1.297 429 S CA -0.084 58.118 58.200 0.003 0.000 1.052 429 S CB 0.040 63.240 63.200 0.001 0.000 0.917 429 S HN 0.847 nan 8.310 nan 0.000 0.492 430 Q N 1.833 121.649 119.800 0.026 0.000 2.435 430 Q HA -0.205 4.134 4.340 -0.002 0.000 0.286 430 Q C 0.583 176.601 176.000 0.030 0.000 1.229 430 Q CA 0.340 56.169 55.803 0.044 0.000 0.884 430 Q CB -1.813 26.942 28.738 0.028 0.000 1.245 430 Q HN 0.759 nan 8.270 nan 0.000 0.488 431 L N -0.615 120.621 121.223 0.021 0.000 2.046 431 L HA -0.115 4.223 4.340 -0.002 0.000 0.208 431 L C 1.803 178.683 176.870 0.017 0.000 1.077 431 L CA 2.211 57.031 54.840 -0.033 0.000 0.747 431 L CB -0.646 41.361 42.059 -0.087 0.000 0.896 431 L HN 0.393 nan 8.230 nan 0.000 0.432 432 F N 0.567 120.486 119.950 -0.052 0.000 2.043 432 F HA -0.265 4.261 4.527 -0.003 0.000 0.297 432 F C 2.355 178.153 175.800 -0.004 0.000 1.121 432 F CA 1.945 59.933 58.000 -0.020 0.000 1.199 432 F CB -1.031 37.974 39.000 0.009 0.000 0.968 432 F HN 0.153 nan 8.300 nan 0.000 0.478 433 A N 0.312 123.062 122.820 -0.117 0.000 1.883 433 A HA -0.259 4.060 4.320 -0.002 0.000 0.217 433 A C 2.291 179.800 177.584 -0.125 0.000 1.186 433 A CA 2.163 54.096 52.037 -0.172 0.000 0.624 433 A CB -0.892 18.083 19.000 -0.042 0.000 0.822 433 A HN 0.508 nan 8.150 nan 0.000 0.444 434 K N -1.103 119.248 120.400 -0.082 0.000 2.152 434 K HA -0.145 4.174 4.320 -0.002 0.000 0.206 434 K C 1.871 178.409 176.600 -0.103 0.000 1.048 434 K CA 1.403 57.643 56.287 -0.079 0.000 0.933 434 K CB -0.317 32.130 32.500 -0.087 0.000 0.721 434 K HN 0.413 nan 8.250 nan 0.000 0.447 435 L N 1.069 122.197 121.223 -0.158 0.000 2.072 435 L HA -0.069 4.269 4.340 -0.002 0.000 0.205 435 L C 1.742 178.567 176.870 -0.075 0.000 1.079 435 L CA 1.430 56.138 54.840 -0.220 0.000 0.752 435 L CB -0.213 41.643 42.059 -0.338 0.000 0.906 435 L HN 0.106 nan 8.230 nan 0.000 0.436 436 L N -1.064 120.103 121.223 -0.093 0.000 2.275 436 L HA -0.172 4.166 4.340 -0.002 0.000 0.215 436 L C 2.484 179.386 176.870 0.053 0.000 1.119 436 L CA 0.835 55.678 54.840 0.005 0.000 0.790 436 L CB -0.597 41.350 42.059 -0.187 0.000 0.919 436 L HN 0.413 nan 8.230 nan 0.000 0.443 437 Q N -0.032 119.778 119.800 0.017 0.000 2.170 437 Q HA -0.169 4.169 4.340 -0.002 0.000 0.203 437 Q C 2.050 178.124 176.000 0.123 0.000 0.976 437 Q CA 1.006 56.839 55.803 0.051 0.000 0.858 437 Q CB 0.024 28.777 28.738 0.025 0.000 0.907 437 Q HN 0.304 nan 8.270 nan 0.000 0.433 438 K N 0.515 121.022 120.400 0.179 0.000 2.209 438 K HA -0.084 4.234 4.320 -0.002 0.000 0.204 438 K C 1.759 178.568 176.600 0.349 0.000 1.048 438 K CA 1.046 57.524 56.287 0.320 0.000 0.940 438 K CB -0.204 32.565 32.500 0.447 0.000 0.729 438 K HN 0.349 nan 8.250 nan 0.000 0.451 439 M N 0.476 120.273 119.600 0.328 0.000 2.435 439 M HA -0.143 4.336 4.480 -0.002 0.000 0.262 439 M C 2.058 178.444 176.300 0.144 0.000 1.065 439 M CA 1.782 57.227 55.300 0.243 0.000 1.076 439 M CB -0.407 32.310 32.600 0.196 0.000 1.403 439 M HN 0.222 nan 8.290 nan 0.000 0.454 440 T N -2.688 111.944 114.554 0.130 0.000 3.040 440 T HA -0.022 4.327 4.350 -0.002 0.000 0.252 440 T C 1.088 175.833 174.700 0.075 0.000 1.064 440 T CA 0.849 63.002 62.100 0.087 0.000 1.110 440 T CB -0.089 68.820 68.868 0.069 0.000 0.921 440 T HN 0.197 nan 8.240 nan 0.000 0.480 441 D N 1.664 122.134 120.400 0.116 0.000 2.144 441 D HA 0.003 4.641 4.640 -0.002 0.000 0.199 441 D C 2.009 178.288 176.300 -0.034 0.000 0.984 441 D CA 0.871 54.936 54.000 0.108 0.000 0.834 441 D CB -0.400 40.575 40.800 0.292 0.000 0.955 441 D HN 0.373 nan 8.370 nan 0.000 0.465 442 L N -0.144 121.052 121.223 -0.045 0.000 2.027 442 L HA -0.120 4.219 4.340 -0.002 0.000 0.206 442 L C 2.474 179.329 176.870 -0.025 0.000 1.074 442 L CA 0.882 55.637 54.840 -0.140 0.000 0.745 442 L CB -0.150 41.875 42.059 -0.058 0.000 0.898 442 L HN -0.086 nan 8.230 nan 0.000 0.433 443 R N 0.017 120.537 120.500 0.033 0.000 2.096 443 R HA -0.138 4.201 4.340 -0.002 0.000 0.235 443 R C 2.341 178.632 176.300 -0.014 0.000 1.127 443 R CA 1.374 57.511 56.100 0.061 0.000 0.968 443 R CB -0.249 30.096 30.300 0.076 0.000 0.861 443 R HN 0.448 nan 8.270 nan 0.000 0.440 444 Q N -0.510 119.273 119.800 -0.029 0.000 2.172 444 Q HA -0.062 4.277 4.340 -0.002 0.000 0.200 444 Q C 2.134 178.086 176.000 -0.079 0.000 0.964 444 Q CA 1.226 56.997 55.803 -0.053 0.000 0.855 444 Q CB -0.048 28.672 28.738 -0.031 0.000 0.918 444 Q HN 0.372 nan 8.270 nan 0.000 0.444 445 I N 0.580 121.079 120.570 -0.117 0.000 2.163 445 I HA -0.278 3.890 4.170 -0.002 0.000 0.243 445 I C 2.315 178.366 176.117 -0.111 0.000 1.085 445 I CA 1.021 62.200 61.300 -0.202 0.000 1.347 445 I CB -0.402 37.340 38.000 -0.429 0.000 1.044 445 I HN 0.011 nan 8.210 nan 0.000 0.408 446 V N 1.104 121.033 119.914 0.025 0.000 2.295 446 V HA -0.298 3.820 4.120 -0.002 0.000 0.246 446 V C 2.724 178.850 176.094 0.053 0.000 1.049 446 V CA 2.623 65.017 62.300 0.158 0.000 1.024 446 V CB -1.245 30.727 31.823 0.248 0.000 0.648 446 V HN 0.647 nan 8.190 nan 0.000 0.447 447 T N -1.864 112.648 114.554 -0.071 0.000 2.746 447 T HA -0.242 4.106 4.350 -0.002 0.000 0.267 447 T C 1.695 176.345 174.700 -0.082 0.000 1.039 447 T CA 1.689 63.717 62.100 -0.120 0.000 1.142 447 T CB -0.432 68.334 68.868 -0.172 0.000 0.866 447 T HN 0.551 nan 8.240 nan 0.000 0.444 448 E N 0.296 120.446 120.200 -0.083 0.000 2.085 448 E HA -0.212 4.136 4.350 -0.002 0.000 0.194 448 E C 2.185 178.702 176.600 -0.139 0.000 0.994 448 E CA 1.445 57.775 56.400 -0.117 0.000 0.801 448 E CB -0.251 29.375 29.700 -0.123 0.000 0.743 448 E HN 0.699 nan 8.360 nan 0.000 0.453 449 H N 0.072 119.049 119.070 -0.156 0.000 2.321 449 H HA -0.105 4.449 4.556 -0.002 0.000 0.300 449 H C 1.991 177.250 175.328 -0.114 0.000 1.087 449 H CA 1.728 57.708 56.048 -0.113 0.000 1.319 449 H CB -0.076 29.715 29.762 0.048 0.000 1.379 449 H HN -0.056 nan 8.280 nan 0.000 0.501 450 V N 0.591 120.512 119.914 0.012 0.000 2.392 450 V HA -0.300 3.819 4.120 -0.002 0.000 0.249 450 V C 2.246 178.257 176.094 -0.138 0.000 1.059 450 V CA 2.215 64.473 62.300 -0.070 0.000 1.051 450 V CB -0.530 31.313 31.823 0.034 0.000 0.658 450 V HN 0.543 nan 8.190 nan 0.000 0.455 451 Q N -0.993 118.715 119.800 -0.152 0.000 2.079 451 Q HA -0.166 4.173 4.340 -0.002 0.000 0.200 451 Q C 2.249 178.105 176.000 -0.240 0.000 0.974 451 Q CA 1.202 56.904 55.803 -0.168 0.000 0.840 451 Q CB -0.228 28.413 28.738 -0.162 0.000 0.898 451 Q HN 0.384 nan 8.270 nan 0.000 0.430 452 L N 0.184 121.184 121.223 -0.372 0.000 2.083 452 L HA -0.158 4.181 4.340 -0.002 0.000 0.209 452 L C 1.993 178.659 176.870 -0.340 0.000 1.083 452 L CA 1.378 55.879 54.840 -0.565 0.000 0.752 452 L CB -0.861 40.487 42.059 -1.185 0.000 0.899 452 L HN 0.258 nan 8.230 nan 0.000 0.433 453 L N -0.699 120.398 121.223 -0.210 0.000 2.081 453 L HA -0.222 4.116 4.340 -0.002 0.000 0.212 453 L C 2.604 179.406 176.870 -0.114 0.000 1.080 453 L CA 1.555 56.336 54.840 -0.097 0.000 0.754 453 L CB -1.162 40.767 42.059 -0.217 0.000 0.893 453 L HN 0.385 nan 8.230 nan 0.000 0.433 454 Q N -1.109 118.613 119.800 -0.131 0.000 2.172 454 Q HA -0.056 4.283 4.340 -0.002 0.000 0.200 454 Q C 2.426 178.359 176.000 -0.112 0.000 0.964 454 Q CA 0.976 56.719 55.803 -0.100 0.000 0.855 454 Q CB -0.509 28.177 28.738 -0.086 0.000 0.918 454 Q HN 0.363 nan 8.270 nan 0.000 0.444 455 V N 1.316 121.138 119.914 -0.154 0.000 2.490 455 V HA -0.225 3.894 4.120 -0.002 0.000 0.250 455 V C 2.264 178.256 176.094 -0.169 0.000 1.061 455 V CA 1.274 63.474 62.300 -0.166 0.000 1.064 455 V CB -0.463 31.229 31.823 -0.217 0.000 0.670 455 V HN 0.286 nan 8.190 nan 0.000 0.461 456 I N -0.427 120.032 120.570 -0.186 0.000 2.315 456 I HA -0.216 3.953 4.170 -0.002 0.000 0.248 456 I C 2.465 178.516 176.117 -0.109 0.000 1.117 456 I CA 1.370 62.544 61.300 -0.211 0.000 1.404 456 I CB -0.265 37.545 38.000 -0.317 0.000 1.071 456 I HN 0.319 nan 8.210 nan 0.000 0.419 457 K N 0.670 121.027 120.400 -0.072 0.000 2.152 457 K HA -0.187 4.131 4.320 -0.002 0.000 0.206 457 K C 2.017 178.595 176.600 -0.037 0.000 1.048 457 K CA 1.233 57.498 56.287 -0.037 0.000 0.933 457 K CB -0.052 32.432 32.500 -0.027 0.000 0.721 457 K HN 0.316 nan 8.250 nan 0.000 0.447 458 K N -0.074 120.293 120.400 -0.055 0.000 2.166 458 K HA -0.025 4.294 4.320 -0.002 0.000 0.201 458 K C 2.123 178.698 176.600 -0.042 0.000 1.052 458 K CA 1.541 57.801 56.287 -0.045 0.000 0.969 458 K CB 0.228 32.697 32.500 -0.052 0.000 0.761 458 K HN 0.252 nan 8.250 nan 0.000 0.459 459 T N -0.928 113.591 114.554 -0.058 0.000 3.057 459 T HA 0.104 4.453 4.350 -0.002 0.000 0.254 459 T C 0.574 175.263 174.700 -0.020 0.000 1.094 459 T CA 0.064 62.136 62.100 -0.047 0.000 1.088 459 T CB 0.254 69.078 68.868 -0.075 0.000 0.934 459 T HN -0.113 nan 8.240 nan 0.000 0.497 460 E N 2.127 122.316 120.200 -0.018 0.000 2.235 460 E HA 0.442 4.791 4.350 -0.002 0.000 0.265 460 E C 0.453 177.066 176.600 0.021 0.000 0.940 460 E CA -0.417 55.995 56.400 0.021 0.000 0.819 460 E CB 1.760 31.485 29.700 0.043 0.000 1.206 460 E HN 0.404 nan 8.360 nan 0.000 0.409 461 T N -1.808 112.766 114.554 0.034 0.000 3.051 461 T HA 0.063 4.412 4.350 -0.002 0.000 0.356 461 T C 0.397 175.119 174.700 0.037 0.000 1.204 461 T CA -0.583 61.535 62.100 0.029 0.000 0.990 461 T CB -0.050 68.833 68.868 0.026 0.000 1.628 461 T HN 0.180 nan 8.240 nan 0.000 0.550 462 D N 1.313 121.734 120.400 0.036 0.000 2.854 462 D HA -0.014 4.625 4.640 -0.002 0.000 0.243 462 D C 0.999 177.337 176.300 0.064 0.000 1.243 462 D CA 0.340 54.366 54.000 0.043 0.000 0.883 462 D CB 0.059 40.882 40.800 0.038 0.000 1.145 462 D HN 0.636 nan 8.370 nan 0.000 0.555 463 M N 1.165 120.808 119.600 0.071 0.000 2.731 463 M HA 0.085 4.564 4.480 -0.002 0.000 0.231 463 M C 0.637 177.004 176.300 0.113 0.000 1.295 463 M CA -0.140 55.224 55.300 0.106 0.000 1.283 463 M CB -0.714 31.942 32.600 0.093 0.000 1.146 463 M HN 0.157 nan 8.290 nan 0.000 0.523 464 S N 2.511 118.266 115.700 0.092 0.000 4.216 464 S HA -0.103 4.366 4.470 -0.002 0.000 0.260 464 S C -0.125 174.541 174.600 0.111 0.000 0.746 464 S CA -0.393 57.859 58.200 0.088 0.000 1.304 464 S CB -1.788 61.447 63.200 0.059 0.000 1.988 464 S HN 0.394 nan 8.310 nan 0.000 0.386 465 L N 3.678 124.984 121.223 0.139 0.000 2.498 465 L HA 0.106 4.445 4.340 -0.002 0.000 0.293 465 L C 1.799 178.757 176.870 0.148 0.000 1.271 465 L CA 0.788 55.725 54.840 0.162 0.000 0.831 465 L CB -0.262 41.913 42.059 0.194 0.000 1.091 465 L HN 0.898 nan 8.230 nan 0.000 0.535 466 H N 4.637 123.753 119.070 0.077 0.000 3.115 466 H HA -0.063 4.491 4.556 -0.003 0.000 0.324 466 H C -1.581 173.787 175.328 0.066 0.000 1.007 466 H CA -0.644 55.444 56.048 0.066 0.000 1.385 466 H CB 0.800 30.596 29.762 0.058 0.000 1.351 466 H HN 0.373 nan 8.280 nan 0.000 0.592 467 P HA -0.252 nan 4.420 nan 0.000 0.218 467 P C 1.765 179.076 177.300 0.019 0.000 1.152 467 P CA 1.206 64.198 63.100 -0.180 0.000 0.857 467 P CB 0.154 31.666 31.700 -0.314 0.000 0.787 468 L N -1.620 119.740 121.223 0.228 0.000 2.240 468 L HA 0.004 4.343 4.340 -0.002 0.000 0.211 468 L C 2.398 179.355 176.870 0.145 0.000 1.106 468 L CA 1.360 56.326 54.840 0.211 0.000 0.793 468 L CB -1.056 41.154 42.059 0.252 0.000 0.927 468 L HN -0.184 nan 8.230 nan 0.000 0.446 469 L N -1.126 120.230 121.223 0.221 0.000 2.131 469 L HA -0.092 4.247 4.340 -0.002 0.000 0.206 469 L C 2.603 179.597 176.870 0.206 0.000 1.087 469 L CA 0.833 55.784 54.840 0.185 0.000 0.767 469 L CB -0.506 41.717 42.059 0.273 0.000 0.917 469 L HN 0.347 nan 8.230 nan 0.000 0.441 470 Q N -0.008 119.906 119.800 0.191 0.000 2.084 470 Q HA -0.285 4.053 4.340 -0.002 0.000 0.202 470 Q C 2.091 178.153 176.000 0.102 0.000 0.978 470 Q CA 1.837 57.738 55.803 0.162 0.000 0.844 470 Q CB -0.031 28.769 28.738 0.104 0.000 0.898 470 Q HN 0.476 nan 8.270 nan 0.000 0.426 471 E N 0.512 120.746 120.200 0.056 0.000 2.049 471 E HA -0.220 4.128 4.350 -0.002 0.000 0.198 471 E C 1.972 178.547 176.600 -0.041 0.000 1.007 471 E CA 1.199 57.607 56.400 0.014 0.000 0.809 471 E CB -0.107 29.598 29.700 0.009 0.000 0.749 471 E HN 0.327 nan 8.360 nan 0.000 0.450 472 I N -0.087 120.424 120.570 -0.098 0.000 2.127 472 I HA -0.297 3.872 4.170 -0.002 0.000 0.241 472 I C 1.990 177.911 176.117 -0.327 0.000 1.075 472 I CA 1.332 62.474 61.300 -0.264 0.000 1.334 472 I CB -0.391 37.401 38.000 -0.347 0.000 1.040 472 I HN 0.226 nan 8.210 nan 0.000 0.405 473 Y N 0.726 121.032 120.300 0.010 0.000 2.516 473 Y HA 0.034 4.583 4.550 -0.002 0.000 0.291 473 Y C 1.327 177.238 175.900 0.018 0.000 1.131 473 Y CA 0.111 58.219 58.100 0.013 0.000 1.281 473 Y CB -0.422 38.061 38.460 0.038 0.000 1.013 473 Y HN 0.018 nan 8.280 nan 0.000 0.554 474 K N 2.268 122.739 120.400 0.117 0.000 2.437 474 K HA -0.145 4.174 4.320 -0.002 0.000 0.277 474 K C -0.355 176.291 176.600 0.076 0.000 1.073 474 K CA 0.566 56.904 56.287 0.085 0.000 1.105 474 K CB -0.181 32.349 32.500 0.051 0.000 0.881 474 K HN 0.380 nan 8.250 nan 0.000 0.475 475 D N 1.979 122.436 120.400 0.096 0.000 2.686 475 D HA -0.257 4.382 4.640 -0.002 0.000 0.235 475 D C -0.053 176.333 176.300 0.143 0.000 1.160 475 D CA 0.676 54.740 54.000 0.106 0.000 0.645 475 D CB -0.657 40.195 40.800 0.087 0.000 1.039 475 D HN 0.332 nan 8.370 nan 0.000 0.423 476 L N 0.941 122.263 121.223 0.165 0.000 2.456 476 L HA 0.257 4.595 4.340 -0.002 0.000 0.257 476 L C 0.850 177.969 176.870 0.416 0.000 1.162 476 L CA -0.476 54.499 54.840 0.226 0.000 0.808 476 L CB 0.398 42.571 42.059 0.190 0.000 1.136 476 L HN 0.119 nan 8.230 nan 0.000 0.466 477 Y N 0.000 120.541 120.300 0.402 0.000 2.660 477 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 477 Y CA 0.000 58.262 58.100 0.270 0.000 1.940 477 Y CB 0.000 38.613 38.460 0.255 0.000 1.050 477 Y HN 0.000 nan 8.280 nan 0.000 0.758