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 2hwr_1_A DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKTTDKSP FVIYDMNSLM DATA SEQUENCE MGEDKIKFXX XXXXXXXXKE 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 0.858 116.556 115.700 -0.003 0.000 2.368 208 S HA -0.285 4.184 4.470 -0.002 0.000 0.226 208 S C 1.687 176.289 174.600 0.002 0.000 1.044 208 S CA 2.057 60.254 58.200 -0.004 0.000 1.062 208 S CB -0.196 63.000 63.200 -0.007 0.000 0.931 208 S HN 0.594 nan 8.310 nan 0.000 0.440 209 A N 1.906 124.728 122.820 0.004 0.000 1.902 209 A HA -0.181 4.138 4.320 -0.002 0.000 0.217 209 A C 1.814 179.405 177.584 0.013 0.000 1.181 209 A CA 1.865 53.907 52.037 0.008 0.000 0.623 209 A CB -0.824 18.179 19.000 0.006 0.000 0.818 209 A HN 0.407 nan 8.150 nan 0.000 0.443 210 D N 0.214 120.620 120.400 0.010 0.000 2.116 210 D HA -0.167 4.472 4.640 -0.002 0.000 0.193 210 D C 1.902 178.215 176.300 0.022 0.000 0.998 210 D CA 1.400 55.408 54.000 0.012 0.000 0.836 210 D CB -0.432 40.373 40.800 0.009 0.000 0.951 210 D HN 0.482 nan 8.370 nan 0.000 0.449 211 L N 0.238 121.473 121.223 0.019 0.000 2.109 211 L HA -0.058 4.280 4.340 -0.002 0.000 0.207 211 L C 2.486 179.376 176.870 0.033 0.000 1.086 211 L CA 0.685 55.539 54.840 0.024 0.000 0.760 211 L CB -0.177 41.888 42.059 0.009 0.000 0.910 211 L HN -0.097 nan 8.230 nan 0.000 0.437 212 R N 0.366 120.882 120.500 0.026 0.000 2.115 212 R HA -0.037 4.302 4.340 -0.002 0.000 0.230 212 R C 2.210 178.543 176.300 0.055 0.000 1.111 212 R CA 1.380 57.500 56.100 0.033 0.000 0.976 212 R CB -0.888 29.425 30.300 0.021 0.000 0.870 212 R HN 0.335 nan 8.270 nan 0.000 0.445 213 A N 0.865 123.717 122.820 0.053 0.000 2.016 213 A HA -0.047 4.272 4.320 -0.002 0.000 0.217 213 A C 2.122 179.768 177.584 0.103 0.000 1.162 213 A CA 0.505 52.584 52.037 0.069 0.000 0.662 213 A CB -0.299 18.727 19.000 0.042 0.000 0.812 213 A HN 0.179 nan 8.150 nan 0.000 0.450 214 L N 0.075 121.352 121.223 0.090 0.000 2.017 214 L HA -0.055 4.283 4.340 -0.002 0.000 0.208 214 L C 2.643 179.612 176.870 0.165 0.000 1.073 214 L CA 2.252 57.169 54.840 0.129 0.000 0.745 214 L CB -0.971 41.143 42.059 0.093 0.000 0.894 214 L HN 0.326 nan 8.230 nan 0.000 0.432 215 A N -0.626 122.267 122.820 0.121 0.000 1.883 215 A HA -0.272 4.047 4.320 -0.002 0.000 0.217 215 A C 2.360 180.041 177.584 0.161 0.000 1.186 215 A CA 2.102 54.211 52.037 0.119 0.000 0.624 215 A CB -0.700 18.341 19.000 0.068 0.000 0.822 215 A HN 0.407 nan 8.150 nan 0.000 0.444 216 K N -0.347 120.149 120.400 0.161 0.000 2.057 216 K HA -0.202 4.117 4.320 -0.002 0.000 0.207 216 K C 1.869 178.599 176.600 0.216 0.000 1.049 216 K CA 2.151 58.556 56.287 0.197 0.000 0.931 216 K CB -0.752 31.837 32.500 0.150 0.000 0.714 216 K HN 0.716 nan 8.250 nan 0.000 0.440 217 H N 0.093 119.233 119.070 0.117 0.000 2.319 217 H HA -0.072 4.483 4.556 -0.001 0.000 0.297 217 H C 1.726 177.146 175.328 0.153 0.000 1.097 217 H CA 2.457 58.567 56.048 0.103 0.000 1.285 217 H CB -0.270 29.532 29.762 0.067 0.000 1.368 217 H HN 0.172 nan 8.280 nan 0.000 0.495 218 L N -1.043 120.193 121.223 0.023 0.000 2.093 218 L HA -0.163 4.176 4.340 -0.002 0.000 0.208 218 L C 2.309 179.371 176.870 0.321 0.000 1.085 218 L CA 1.266 56.177 54.840 0.119 0.000 0.755 218 L CB -0.696 41.510 42.059 0.246 0.000 0.904 218 L HN 0.307 nan 8.230 nan 0.000 0.435 219 Y N 1.305 121.671 120.300 0.110 0.000 2.181 219 Y HA -0.299 4.250 4.550 -0.002 0.000 0.288 219 Y C 2.255 178.245 175.900 0.150 0.000 1.146 219 Y CA 1.715 59.872 58.100 0.094 0.000 1.164 219 Y CB -0.452 38.028 38.460 0.033 0.000 0.982 219 Y HN 0.260 nan 8.280 nan 0.000 0.515 220 D N -1.030 119.376 120.400 0.011 0.000 2.117 220 D HA -0.164 4.475 4.640 -0.002 0.000 0.198 220 D C 2.339 178.621 176.300 -0.030 0.000 0.982 220 D CA 1.763 55.708 54.000 -0.093 0.000 0.828 220 D CB -0.222 40.561 40.800 -0.029 0.000 0.967 220 D HN 0.377 nan 8.370 nan 0.000 0.464 221 S N -1.345 114.357 115.700 0.005 0.000 2.436 221 S HA -0.170 4.299 4.470 -0.002 0.000 0.228 221 S C 2.109 176.849 174.600 0.233 0.000 1.014 221 S CA 0.361 58.594 58.200 0.054 0.000 0.950 221 S CB -0.767 62.380 63.200 -0.088 0.000 0.784 221 S HN 0.468 nan 8.310 nan 0.000 0.504 222 Y N 2.594 123.027 120.300 0.221 0.000 2.145 222 Y HA -0.075 4.473 4.550 -0.002 0.000 0.286 222 Y C 2.019 177.961 175.900 0.069 0.000 1.145 222 Y CA 1.547 59.697 58.100 0.084 0.000 1.148 222 Y CB -0.442 38.067 38.460 0.082 0.000 0.981 222 Y HN 0.162 nan 8.280 nan 0.000 0.507 223 I N 1.025 121.701 120.570 0.177 0.000 2.145 223 I HA -0.361 3.808 4.170 -0.002 0.000 0.244 223 I C 2.105 178.180 176.117 -0.070 0.000 1.075 223 I CA 1.884 63.184 61.300 -0.000 0.000 1.332 223 I CB -1.346 36.573 38.000 -0.135 0.000 1.033 223 I HN 0.334 nan 8.210 nan 0.000 0.410 224 K N 0.224 120.577 120.400 -0.078 0.000 2.217 224 K HA -0.033 4.286 4.320 -0.002 0.000 0.202 224 K C 2.066 178.558 176.600 -0.181 0.000 1.051 224 K CA 1.340 57.566 56.287 -0.102 0.000 0.952 224 K CB -0.090 32.366 32.500 -0.073 0.000 0.736 224 K HN 0.222 nan 8.250 nan 0.000 0.453 225 S N 0.112 115.630 115.700 -0.303 0.000 2.470 225 S HA 0.122 4.591 4.470 -0.002 0.000 0.222 225 S C 0.010 174.150 174.600 -0.766 0.000 1.024 225 S CA 0.251 58.107 58.200 -0.573 0.000 0.931 225 S CB 0.164 62.925 63.200 -0.730 0.000 0.791 225 S HN 0.073 nan 8.310 nan 0.000 0.513 226 F N 1.639 121.411 119.950 -0.297 0.000 2.430 226 F HA 0.431 4.958 4.527 -0.001 0.000 0.362 226 F C -2.171 173.502 175.800 -0.212 0.000 1.103 226 F CA -2.415 55.396 58.000 -0.315 0.000 1.045 226 F CB 1.245 39.923 39.000 -0.537 0.000 1.276 226 F HN -0.097 nan 8.300 nan 0.000 0.444 227 P HA -0.094 nan 4.420 nan 0.000 0.217 227 P C 0.287 177.604 177.300 0.028 0.000 1.151 227 P CA 0.788 63.889 63.100 0.003 0.000 0.828 227 P CB 0.531 32.229 31.700 -0.004 0.000 0.788 228 L N 1.463 122.709 121.223 0.037 0.000 2.315 228 L HA 0.265 4.604 4.340 -0.002 0.000 0.278 228 L C 0.339 177.232 176.870 0.038 0.000 1.088 228 L CA -0.414 54.452 54.840 0.043 0.000 0.899 228 L CB -0.654 41.431 42.059 0.044 0.000 1.277 228 L HN -0.047 nan 8.230 nan 0.000 0.431 229 T N -0.373 114.221 114.554 0.068 0.000 2.847 229 T HA 0.222 4.571 4.350 -0.002 0.000 0.279 229 T C 1.184 175.958 174.700 0.124 0.000 0.984 229 T CA -0.464 61.707 62.100 0.119 0.000 0.988 229 T CB 1.087 70.078 68.868 0.204 0.000 1.040 229 T HN 0.551 nan 8.240 nan 0.000 0.528 230 K N 0.455 120.949 120.400 0.157 0.000 2.020 230 K HA -0.170 4.149 4.320 -0.002 0.000 0.212 230 K C 2.540 179.202 176.600 0.104 0.000 1.050 230 K CA 1.524 57.886 56.287 0.123 0.000 0.929 230 K CB -0.991 31.583 32.500 0.123 0.000 0.714 230 K HN 0.753 nan 8.250 nan 0.000 0.443 231 A N 1.465 124.353 122.820 0.113 0.000 1.927 231 A HA -0.264 4.055 4.320 -0.002 0.000 0.220 231 A C 1.951 179.582 177.584 0.079 0.000 1.185 231 A CA 2.186 54.278 52.037 0.092 0.000 0.639 231 A CB -0.464 18.601 19.000 0.108 0.000 0.820 231 A HN 0.382 nan 8.150 nan 0.000 0.451 232 K N -0.883 119.568 120.400 0.085 0.000 2.167 232 K HA 0.116 4.434 4.320 -0.002 0.000 0.203 232 K C 2.273 178.914 176.600 0.068 0.000 1.052 232 K CA 0.843 57.172 56.287 0.069 0.000 0.956 232 K CB -0.214 32.326 32.500 0.067 0.000 0.735 232 K HN 0.453 nan 8.250 nan 0.000 0.451 233 A N 1.174 124.040 122.820 0.077 0.000 1.929 233 A HA -0.102 4.217 4.320 -0.002 0.000 0.216 233 A C 2.074 179.704 177.584 0.077 0.000 1.176 233 A CA 1.165 53.252 52.037 0.084 0.000 0.628 233 A CB -0.204 18.853 19.000 0.094 0.000 0.816 233 A HN 0.059 nan 8.150 nan 0.000 0.444 234 R N -0.196 120.346 120.500 0.070 0.000 2.073 234 R HA 0.087 4.426 4.340 -0.002 0.000 0.229 234 R C 2.347 178.671 176.300 0.039 0.000 1.120 234 R CA 1.427 57.561 56.100 0.056 0.000 0.967 234 R CB -0.709 29.622 30.300 0.052 0.000 0.862 234 R HN 0.441 nan 8.270 nan 0.000 0.436 235 A N 0.529 123.373 122.820 0.040 0.000 1.917 235 A HA -0.200 4.119 4.320 -0.002 0.000 0.219 235 A C 2.165 179.762 177.584 0.022 0.000 1.182 235 A CA 1.774 53.828 52.037 0.029 0.000 0.633 235 A CB -0.706 18.314 19.000 0.033 0.000 0.819 235 A HN 0.317 nan 8.150 nan 0.000 0.448 236 I N -0.841 119.748 120.570 0.031 0.000 2.252 236 I HA -0.210 3.959 4.170 -0.002 0.000 0.245 236 I C 2.283 178.400 176.117 -0.000 0.000 1.102 236 I CA 0.996 62.311 61.300 0.024 0.000 1.385 236 I CB -0.225 37.804 38.000 0.048 0.000 1.064 236 I HN 0.270 nan 8.210 nan 0.000 0.414 237 L N -0.361 120.868 121.223 0.009 0.000 2.217 237 L HA -0.122 4.217 4.340 -0.002 0.000 0.211 237 L C 2.370 179.210 176.870 -0.051 0.000 1.107 237 L CA 1.093 55.917 54.840 -0.026 0.000 0.783 237 L CB -0.425 41.655 42.059 0.034 0.000 0.919 237 L HN 0.181 nan 8.230 nan 0.000 0.442 238 T N -1.321 113.221 114.554 -0.021 0.000 3.054 238 T HA 0.090 4.439 4.350 -0.002 0.000 0.259 238 T C 1.395 176.077 174.700 -0.030 0.000 1.092 238 T CA 1.042 63.130 62.100 -0.020 0.000 1.121 238 T CB 0.248 69.115 68.868 -0.001 0.000 0.912 238 T HN 0.610 nan 8.240 nan 0.000 0.489 239 G N 1.225 110.007 108.800 -0.031 0.000 2.213 239 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.236 239 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.236 239 G C 0.973 175.864 174.900 -0.015 0.000 0.991 239 G CA 0.486 45.568 45.100 -0.030 0.000 0.629 239 G HN 0.443 nan 8.290 nan 0.000 0.517 240 K N 0.294 120.690 120.400 -0.007 0.000 2.360 240 K HA -0.013 4.306 4.320 -0.002 0.000 0.201 240 K C 1.516 178.117 176.600 0.003 0.000 1.046 240 K CA 1.037 57.324 56.287 -0.001 0.000 0.940 240 K CB -0.158 32.345 32.500 0.005 0.000 0.748 240 K HN 0.416 nan 8.250 nan 0.000 0.465 241 T N 0.060 114.617 114.554 0.004 0.000 2.900 241 T HA -0.020 4.329 4.350 -0.002 0.000 0.307 241 T C -0.044 174.658 174.700 0.004 0.000 1.065 241 T CA 0.487 62.592 62.100 0.008 0.000 1.105 241 T CB 0.785 69.661 68.868 0.013 0.000 0.979 241 T HN -0.076 nan 8.240 nan 0.000 0.544 242 T N 3.077 117.635 114.554 0.005 0.000 3.327 242 T HA 0.427 4.776 4.350 -0.002 0.000 0.373 242 T C -0.453 174.247 174.700 0.001 0.000 1.589 242 T CA -0.426 61.675 62.100 0.002 0.000 1.497 242 T CB -0.467 68.402 68.868 0.001 0.000 1.032 242 T HN 0.864 nan 8.240 nan 0.000 0.640 243 D N 1.690 122.091 120.400 0.001 0.000 1.825 243 D HA 0.127 4.766 4.640 -0.002 0.000 0.468 243 D C -0.386 175.912 176.300 -0.004 0.000 1.150 243 D CA -0.210 53.789 54.000 -0.002 0.000 1.197 243 D CB 0.235 41.035 40.800 0.002 0.000 2.044 243 D HN 0.491 nan 8.370 nan 0.000 0.452 244 K N -0.106 120.296 120.400 0.004 0.000 2.592 244 K HA 0.548 4.867 4.320 -0.002 0.000 0.259 244 K C -1.698 174.916 176.600 0.022 0.000 0.937 244 K CA -0.699 55.593 56.287 0.009 0.000 0.874 244 K CB 1.923 34.428 32.500 0.008 0.000 1.339 244 K HN 0.027 nan 8.250 nan 0.000 0.425 245 S N 2.988 118.705 115.700 0.028 0.000 2.462 245 S HA 0.512 4.981 4.470 -0.002 0.000 0.294 245 S C -2.055 172.585 174.600 0.067 0.000 1.144 245 S CA -1.074 57.145 58.200 0.030 0.000 1.088 245 S CB 0.381 63.587 63.200 0.010 0.000 1.009 245 S HN 0.541 nan 8.310 nan 0.000 0.484 246 P HA 0.207 nan 4.420 nan 0.000 0.276 246 P C -0.803 176.605 177.300 0.181 0.000 1.230 246 P CA -0.422 62.762 63.100 0.139 0.000 0.776 246 P CB 0.190 31.973 31.700 0.138 0.000 0.888 247 F N 4.232 124.241 119.950 0.098 0.000 2.504 247 F HA 0.204 4.730 4.527 -0.002 0.000 0.369 247 F C 0.177 176.073 175.800 0.161 0.000 1.082 247 F CA -0.350 57.713 58.000 0.105 0.000 1.216 247 F CB 0.719 39.769 39.000 0.083 0.000 1.108 247 F HN 0.165 nan 8.300 nan 0.000 0.554 248 V N 8.549 128.170 119.914 -0.488 0.000 2.407 248 V HA 0.447 4.566 4.120 -0.002 0.000 0.278 248 V C -0.376 175.531 176.094 -0.313 0.000 1.037 248 V CA -0.550 61.649 62.300 -0.169 0.000 0.900 248 V CB 0.850 32.709 31.823 0.061 0.000 0.983 248 V HN 0.697 nan 8.190 nan 0.000 0.459 249 I N 8.201 128.739 120.570 -0.053 0.000 2.307 249 I HA 0.364 4.532 4.170 -0.002 0.000 0.289 249 I C 0.243 176.260 176.117 -0.168 0.000 1.021 249 I CA -0.257 60.952 61.300 -0.151 0.000 1.224 249 I CB 0.994 38.957 38.000 -0.061 0.000 1.376 249 I HN 0.906 nan 8.210 nan 0.000 0.470 250 Y N 3.365 123.476 120.300 -0.315 0.000 2.432 250 Y HA 0.436 4.985 4.550 -0.002 0.000 0.252 250 Y C -0.128 175.603 175.900 -0.283 0.000 1.097 250 Y CA -0.689 57.290 58.100 -0.202 0.000 1.250 250 Y CB 0.148 38.550 38.460 -0.096 0.000 1.245 250 Y HN 0.518 nan 8.280 nan 0.000 0.522 251 D N -1.800 117.995 120.400 -1.009 0.000 2.865 251 D HA 0.108 4.747 4.640 -0.002 0.000 0.343 251 D C 0.350 176.155 176.300 -0.824 0.000 1.372 251 D CA -0.555 52.997 54.000 -0.746 0.000 0.862 251 D CB 0.305 40.872 40.800 -0.389 0.000 1.425 251 D HN -0.075 nan 8.370 nan 0.000 0.501 252 M N 0.149 119.565 119.600 -0.307 0.000 2.236 252 M HA 0.157 4.636 4.480 -0.002 0.000 0.266 252 M C 1.253 177.457 176.300 -0.160 0.000 1.070 252 M CA 1.368 56.593 55.300 -0.125 0.000 1.137 252 M CB -1.011 31.609 32.600 0.032 0.000 1.378 252 M HN 0.387 nan 8.290 nan 0.000 0.426 253 N N -0.349 118.237 118.700 -0.190 0.000 2.106 253 N HA -0.095 4.644 4.740 -0.002 0.000 0.188 253 N C 1.715 177.136 175.510 -0.148 0.000 1.029 253 N CA 1.870 54.837 53.050 -0.138 0.000 0.848 253 N CB -0.632 37.796 38.487 -0.098 0.000 1.007 253 N HN 0.474 nan 8.380 nan 0.000 0.423 254 S N 0.623 116.135 115.700 -0.313 0.000 2.428 254 S HA -0.045 4.424 4.470 -0.002 0.000 0.230 254 S C 2.026 176.606 174.600 -0.034 0.000 1.014 254 S CA 0.405 58.502 58.200 -0.172 0.000 0.957 254 S CB -0.528 62.362 63.200 -0.517 0.000 0.784 254 S HN 0.297 nan 8.310 nan 0.000 0.499 255 L N 1.366 122.453 121.223 -0.226 0.000 2.046 255 L HA 0.064 4.403 4.340 -0.002 0.000 0.208 255 L C 2.543 179.399 176.870 -0.022 0.000 1.077 255 L CA 2.000 56.771 54.840 -0.114 0.000 0.747 255 L CB -0.513 41.450 42.059 -0.159 0.000 0.896 255 L HN 0.453 nan 8.230 nan 0.000 0.432 256 M N -0.824 118.752 119.600 -0.040 0.000 2.080 256 M HA -0.272 4.207 4.480 -0.002 0.000 0.260 256 M C 2.351 178.629 176.300 -0.038 0.000 1.068 256 M CA 2.558 57.841 55.300 -0.029 0.000 1.109 256 M CB -0.237 32.346 32.600 -0.029 0.000 1.342 256 M HN 0.494 nan 8.290 nan 0.000 0.405 257 M N -0.026 119.562 119.600 -0.020 0.000 2.229 257 M HA -0.027 4.452 4.480 -0.002 0.000 0.264 257 M C 1.882 178.011 176.300 -0.286 0.000 1.063 257 M CA 1.937 57.192 55.300 -0.075 0.000 1.114 257 M CB -0.410 32.228 32.600 0.065 0.000 1.387 257 M HN 0.461 nan 8.290 nan 0.000 0.420 258 G N 0.160 108.870 108.800 -0.150 0.000 2.404 258 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.215 258 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.215 258 G C 1.249 176.062 174.900 -0.145 0.000 1.174 258 G CA 0.789 45.758 45.100 -0.219 0.000 0.780 258 G HN 0.569 nan 8.290 nan 0.000 0.537 259 E N 0.565 120.727 120.200 -0.063 0.000 2.031 259 E HA -0.144 4.205 4.350 -0.002 0.000 0.193 259 E C 1.768 178.317 176.600 -0.084 0.000 0.994 259 E CA 1.091 57.459 56.400 -0.052 0.000 0.800 259 E CB -0.240 29.443 29.700 -0.028 0.000 0.752 259 E HN 0.218 nan 8.360 nan 0.000 0.447 260 D N 0.638 120.980 120.400 -0.097 0.000 2.392 260 D HA -0.069 4.570 4.640 -0.002 0.000 0.228 260 D C 1.010 177.231 176.300 -0.132 0.000 1.003 260 D CA 0.294 54.236 54.000 -0.098 0.000 0.917 260 D CB 0.019 40.772 40.800 -0.080 0.000 0.890 260 D HN -0.124 nan 8.370 nan 0.000 0.532 261 K N 0.253 120.535 120.400 -0.196 0.000 2.664 261 K HA 0.009 4.328 4.320 -0.002 0.000 0.193 261 K C 0.404 176.949 176.600 -0.092 0.000 1.028 261 K CA 0.050 56.220 56.287 -0.196 0.000 1.005 261 K CB -0.468 31.846 32.500 -0.312 0.000 0.815 261 K HN 0.360 nan 8.250 nan 0.000 0.496 262 I N 1.440 121.962 120.570 -0.080 0.000 2.213 262 I HA -0.007 4.162 4.170 -0.002 0.000 0.295 262 I C 1.168 177.247 176.117 -0.062 0.000 1.172 262 I CA 0.299 61.567 61.300 -0.054 0.000 1.443 262 I CB 0.138 38.107 38.000 -0.053 0.000 1.491 262 I HN -0.086 nan 8.210 nan 0.000 0.652 263 K N 2.519 122.884 120.400 -0.059 0.000 2.614 263 K HA 0.265 4.584 4.320 -0.002 0.000 0.183 263 K C -0.033 176.450 176.600 -0.195 0.000 1.792 263 K CA 0.172 56.384 56.287 -0.124 0.000 1.211 263 K CB 0.975 33.395 32.500 -0.133 0.000 1.735 263 K HN 0.221 nan 8.250 nan 0.000 0.587 276 E N 0.347 120.523 120.200 -0.040 0.000 2.312 276 E HA 0.290 4.639 4.350 -0.002 0.000 0.259 276 E C 0.462 177.018 176.600 -0.072 0.000 1.122 276 E CA -0.726 55.645 56.400 -0.048 0.000 0.922 276 E CB 1.013 30.683 29.700 -0.051 0.000 1.109 276 E HN 0.157 nan 8.360 nan 0.000 0.442 277 V N 1.338 121.220 119.914 -0.054 0.000 2.220 277 V HA -0.382 3.737 4.120 -0.002 0.000 0.250 277 V C 2.421 178.435 176.094 -0.133 0.000 1.056 277 V CA 2.909 65.185 62.300 -0.040 0.000 1.016 277 V CB -1.335 30.504 31.823 0.026 0.000 0.639 277 V HN 0.890 nan 8.190 nan 0.000 0.446 278 A N -0.161 122.512 122.820 -0.246 0.000 1.873 278 A HA -0.237 4.082 4.320 -0.002 0.000 0.218 278 A C 2.181 179.309 177.584 -0.759 0.000 1.193 278 A CA 2.418 54.144 52.037 -0.519 0.000 0.629 278 A CB -0.716 17.915 19.000 -0.614 0.000 0.826 278 A HN 0.536 nan 8.150 nan 0.000 0.447 279 I N -1.294 118.890 120.570 -0.644 0.000 2.208 279 I HA -0.261 3.908 4.170 -0.002 0.000 0.245 279 I C 2.737 178.767 176.117 -0.144 0.000 1.097 279 I CA 1.830 62.881 61.300 -0.414 0.000 1.363 279 I CB -0.320 37.566 38.000 -0.190 0.000 1.051 279 I HN 0.353 nan 8.210 nan 0.000 0.413 280 R N 1.018 121.450 120.500 -0.113 0.000 2.148 280 R HA -0.060 4.279 4.340 -0.002 0.000 0.223 280 R C 2.171 178.465 176.300 -0.010 0.000 1.088 280 R CA 0.998 57.077 56.100 -0.036 0.000 0.985 280 R CB -0.003 30.282 30.300 -0.027 0.000 0.880 280 R HN 0.339 nan 8.270 nan 0.000 0.451 281 I N -0.633 119.920 120.570 -0.029 0.000 2.406 281 I HA -0.178 3.991 4.170 -0.002 0.000 0.249 281 I C 1.716 177.862 176.117 0.049 0.000 1.122 281 I CA 0.623 61.935 61.300 0.019 0.000 1.431 281 I CB -0.165 37.849 38.000 0.023 0.000 1.087 281 I HN 0.121 nan 8.210 nan 0.000 0.424 282 F N 1.680 121.543 119.950 -0.145 0.000 2.293 282 F HA -0.198 4.328 4.527 -0.001 0.000 0.300 282 F C 2.470 178.263 175.800 -0.012 0.000 1.086 282 F CA 1.568 59.522 58.000 -0.077 0.000 1.375 282 F CB -0.150 38.825 39.000 -0.042 0.000 1.045 282 F HN 0.063 nan 8.300 nan 0.000 0.516 283 Q N -0.748 119.100 119.800 0.080 0.000 2.137 283 Q HA -0.034 4.304 4.340 -0.002 0.000 0.198 283 Q C 2.535 178.547 176.000 0.021 0.000 0.960 283 Q CA 1.082 56.911 55.803 0.043 0.000 0.847 283 Q CB -0.636 28.143 28.738 0.068 0.000 0.915 283 Q HN 0.511 nan 8.270 nan 0.000 0.448 284 G N 0.202 109.019 108.800 0.028 0.000 2.422 284 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.218 284 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.218 284 G C 1.432 176.376 174.900 0.074 0.000 1.140 284 G CA 0.740 45.880 45.100 0.066 0.000 0.775 284 G HN 0.343 nan 8.290 nan 0.000 0.545 285 C N 0.246 119.538 119.300 -0.014 0.000 2.413 285 C HA -0.086 4.373 4.460 -0.002 0.000 0.276 285 C C 2.959 177.900 174.990 -0.081 0.000 1.248 285 C CA 1.081 60.065 59.018 -0.058 0.000 1.742 285 C CB -0.902 26.750 27.740 -0.147 0.000 2.017 285 C HN 0.540 nan 8.230 nan 0.000 0.481 286 Q N -0.368 119.356 119.800 -0.126 0.000 2.030 286 Q HA -0.247 4.092 4.340 -0.002 0.000 0.204 286 Q C 2.068 178.028 176.000 -0.067 0.000 0.986 286 Q CA 2.012 57.763 55.803 -0.086 0.000 0.843 286 Q CB -0.516 28.190 28.738 -0.053 0.000 0.904 286 Q HN 0.787 nan 8.270 nan 0.000 0.420 287 F N 1.732 121.607 119.950 -0.124 0.000 2.126 287 F HA -0.245 4.281 4.527 -0.002 0.000 0.299 287 F C 2.394 178.124 175.800 -0.117 0.000 1.096 287 F CA 1.682 59.600 58.000 -0.136 0.000 1.255 287 F CB -0.061 38.888 39.000 -0.085 0.000 0.997 287 F HN -0.117 nan 8.300 nan 0.000 0.479 288 R N 1.129 121.506 120.500 -0.206 0.000 2.075 288 R HA -0.121 4.218 4.340 -0.002 0.000 0.232 288 R C 2.559 178.677 176.300 -0.303 0.000 1.126 288 R CA 2.031 57.952 56.100 -0.298 0.000 0.963 288 R CB -1.257 29.023 30.300 -0.033 0.000 0.858 288 R HN 0.470 nan 8.270 nan 0.000 0.435 289 S N -0.728 114.850 115.700 -0.203 0.000 2.402 289 S HA -0.070 4.399 4.470 -0.002 0.000 0.229 289 S C 2.048 176.499 174.600 -0.248 0.000 1.021 289 S CA 1.154 59.239 58.200 -0.192 0.000 0.974 289 S CB -0.591 62.556 63.200 -0.089 0.000 0.800 289 S HN 0.092 nan 8.310 nan 0.000 0.484 290 V N 2.182 121.917 119.914 -0.298 0.000 2.287 290 V HA -0.181 3.938 4.120 -0.002 0.000 0.248 290 V C 2.928 178.829 176.094 -0.323 0.000 1.053 290 V CA 2.296 64.401 62.300 -0.325 0.000 1.027 290 V CB -0.758 30.773 31.823 -0.487 0.000 0.646 290 V HN 0.576 nan 8.190 nan 0.000 0.447 291 E N -0.375 119.561 120.200 -0.440 0.000 2.106 291 E HA -0.173 4.176 4.350 -0.002 0.000 0.192 291 E C 2.314 178.775 176.600 -0.232 0.000 0.984 291 E CA 1.223 57.401 56.400 -0.370 0.000 0.806 291 E CB -0.185 29.203 29.700 -0.521 0.000 0.750 291 E HN 0.598 nan 8.360 nan 0.000 0.458 292 A N 0.725 123.414 122.820 -0.218 0.000 1.930 292 A HA -0.118 4.201 4.320 -0.002 0.000 0.217 292 A C 2.445 179.949 177.584 -0.135 0.000 1.175 292 A CA 0.925 52.879 52.037 -0.138 0.000 0.627 292 A CB -0.540 18.358 19.000 -0.170 0.000 0.815 292 A HN 0.111 nan 8.150 nan 0.000 0.443 293 V N 0.090 119.887 119.914 -0.193 0.000 2.287 293 V HA -0.371 3.748 4.120 -0.002 0.000 0.248 293 V C 2.682 178.700 176.094 -0.126 0.000 1.053 293 V CA 2.453 64.647 62.300 -0.177 0.000 1.027 293 V CB -0.993 30.721 31.823 -0.181 0.000 0.646 293 V HN 0.672 nan 8.190 nan 0.000 0.447 294 Q N -0.400 119.322 119.800 -0.130 0.000 2.061 294 Q HA -0.261 4.078 4.340 -0.002 0.000 0.204 294 Q C 2.285 178.207 176.000 -0.130 0.000 0.984 294 Q CA 2.033 57.767 55.803 -0.114 0.000 0.846 294 Q CB -0.239 28.430 28.738 -0.114 0.000 0.902 294 Q HN 0.696 nan 8.270 nan 0.000 0.421 295 E N 0.442 120.557 120.200 -0.142 0.000 2.077 295 E HA -0.179 4.170 4.350 -0.002 0.000 0.193 295 E C 1.948 178.403 176.600 -0.243 0.000 0.989 295 E CA 1.011 57.272 56.400 -0.233 0.000 0.800 295 E CB -0.099 29.495 29.700 -0.177 0.000 0.746 295 E HN 0.364 nan 8.360 nan 0.000 0.452 296 I N 0.808 121.373 120.570 -0.008 0.000 2.315 296 I HA -0.241 3.928 4.170 -0.002 0.000 0.248 296 I C 2.380 178.487 176.117 -0.017 0.000 1.117 296 I CA 1.022 62.381 61.300 0.098 0.000 1.404 296 I CB -0.370 37.673 38.000 0.071 0.000 1.071 296 I HN 0.084 nan 8.210 nan 0.000 0.419 297 T N 0.049 114.554 114.554 -0.082 0.000 2.684 297 T HA -0.269 4.080 4.350 -0.002 0.000 0.267 297 T C 1.810 176.434 174.700 -0.127 0.000 1.036 297 T CA 1.856 63.893 62.100 -0.106 0.000 1.148 297 T CB -0.290 68.534 68.868 -0.073 0.000 0.863 297 T HN 0.458 nan 8.240 nan 0.000 0.436 298 E N -0.279 119.844 120.200 -0.129 0.000 2.058 298 E HA -0.219 4.130 4.350 -0.002 0.000 0.194 298 E C 2.037 178.552 176.600 -0.142 0.000 0.997 298 E CA 1.215 57.532 56.400 -0.139 0.000 0.801 298 E CB -0.284 29.315 29.700 -0.169 0.000 0.746 298 E HN 0.626 nan 8.360 nan 0.000 0.450 299 Y N 0.684 120.805 120.300 -0.298 0.000 2.200 299 Y HA -0.155 4.395 4.550 -0.001 0.000 0.290 299 Y C 2.096 177.875 175.900 -0.203 0.000 1.137 299 Y CA 1.594 59.552 58.100 -0.236 0.000 1.163 299 Y CB -0.740 37.607 38.460 -0.189 0.000 0.988 299 Y HN 0.164 nan 8.280 nan 0.000 0.518 300 A N 0.952 123.574 122.820 -0.330 0.000 1.884 300 A HA -0.318 4.001 4.320 -0.002 0.000 0.219 300 A C 2.223 179.393 177.584 -0.690 0.000 1.197 300 A CA 2.543 54.152 52.037 -0.713 0.000 0.637 300 A CB -0.785 17.642 19.000 -0.954 0.000 0.827 300 A HN 0.554 nan 8.150 nan 0.000 0.450 301 K N -0.010 120.172 120.400 -0.363 0.000 2.286 301 K HA -0.134 4.185 4.320 -0.002 0.000 0.203 301 K C 2.049 178.615 176.600 -0.057 0.000 1.045 301 K CA 1.501 57.744 56.287 -0.073 0.000 0.935 301 K CB -0.249 32.241 32.500 -0.017 0.000 0.737 301 K HN 0.655 nan 8.250 nan 0.000 0.460 302 S N 0.506 116.100 115.700 -0.178 0.000 2.575 302 S HA 0.081 4.550 4.470 -0.002 0.000 0.215 302 S C 0.688 175.260 174.600 -0.047 0.000 0.966 302 S CA -0.399 57.742 58.200 -0.098 0.000 0.911 302 S CB -0.197 62.904 63.200 -0.166 0.000 0.780 302 S HN 0.096 nan 8.310 nan 0.000 0.514 303 I N 3.237 123.712 120.570 -0.159 0.000 2.436 303 I HA 0.268 4.437 4.170 -0.002 0.000 0.289 303 I C -2.405 173.763 176.117 0.084 0.000 1.083 303 I CA -2.391 58.867 61.300 -0.070 0.000 1.372 303 I CB 0.650 38.564 38.000 -0.143 0.000 1.408 303 I HN 0.024 nan 8.210 nan 0.000 0.516 304 P HA -0.016 nan 4.420 nan 0.000 0.258 304 P C 0.853 178.200 177.300 0.079 0.000 1.172 304 P CA 0.884 64.020 63.100 0.061 0.000 0.762 304 P CB 0.533 32.237 31.700 0.007 0.000 0.764 305 G N 2.683 111.527 108.800 0.074 0.000 2.232 305 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.226 305 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.226 305 G C 0.832 175.770 174.900 0.064 0.000 0.996 305 G CA 0.115 45.246 45.100 0.052 0.000 0.626 305 G HN 0.494 nan 8.290 nan 0.000 0.509 306 F N 2.326 122.265 119.950 -0.018 0.000 2.102 306 F HA -0.012 4.513 4.527 -0.002 0.000 0.298 306 F C 2.693 178.481 175.800 -0.021 0.000 1.105 306 F CA 3.109 61.096 58.000 -0.022 0.000 1.239 306 F CB -0.162 38.818 39.000 -0.034 0.000 0.991 306 F HN 0.403 nan 8.300 nan 0.000 0.474 307 V N -1.497 118.488 119.914 0.119 0.000 3.141 307 V HA -0.132 3.987 4.120 -0.002 0.000 0.265 307 V C 1.042 177.093 176.094 -0.071 0.000 1.126 307 V CA 1.824 64.133 62.300 0.016 0.000 1.141 307 V CB -1.485 30.393 31.823 0.093 0.000 0.743 307 V HN 0.374 nan 8.190 nan 0.000 0.492 308 N N 0.531 119.189 118.700 -0.070 0.000 2.398 308 N HA 0.281 5.020 4.740 -0.002 0.000 0.188 308 N C 0.281 175.727 175.510 -0.106 0.000 1.122 308 N CA 0.071 53.080 53.050 -0.069 0.000 0.866 308 N CB -0.079 38.385 38.487 -0.038 0.000 0.970 308 N HN 0.452 nan 8.380 nan 0.000 0.462 309 L N 0.532 121.644 121.223 -0.186 0.000 2.439 309 L HA 0.111 4.450 4.340 -0.002 0.000 0.261 309 L C 0.745 177.507 176.870 -0.180 0.000 1.153 309 L CA -0.709 54.010 54.840 -0.202 0.000 0.808 309 L CB 0.423 42.295 42.059 -0.312 0.000 1.126 309 L HN 0.205 nan 8.230 nan 0.000 0.460 310 D N 1.210 121.529 120.400 -0.134 0.000 2.730 310 D HA -0.146 4.493 4.640 -0.002 0.000 0.225 310 D C 0.779 177.001 176.300 -0.131 0.000 1.107 310 D CA 0.082 54.018 54.000 -0.107 0.000 0.837 310 D CB 0.912 41.662 40.800 -0.083 0.000 1.171 310 D HN 0.378 nan 8.370 nan 0.000 0.498 311 L N 5.624 126.789 121.223 -0.097 0.000 2.083 311 L HA -0.175 4.164 4.340 -0.002 0.000 0.209 311 L C 1.851 178.678 176.870 -0.070 0.000 1.083 311 L CA 1.567 56.355 54.840 -0.087 0.000 0.752 311 L CB -0.626 41.401 42.059 -0.053 0.000 0.899 311 L HN 0.463 nan 8.230 nan 0.000 0.433 312 N N -0.163 118.504 118.700 -0.054 0.000 2.223 312 N HA -0.168 4.571 4.740 -0.002 0.000 0.185 312 N C 1.256 176.743 175.510 -0.039 0.000 1.016 312 N CA 1.513 54.542 53.050 -0.034 0.000 0.863 312 N CB -0.226 38.246 38.487 -0.026 0.000 0.983 312 N HN 0.450 nan 8.380 nan 0.000 0.429 313 D N 1.178 121.534 120.400 -0.073 0.000 2.137 313 D HA -0.054 4.585 4.640 -0.002 0.000 0.202 313 D C 2.040 178.272 176.300 -0.113 0.000 0.970 313 D CA 0.694 54.644 54.000 -0.084 0.000 0.837 313 D CB -0.207 40.528 40.800 -0.108 0.000 0.981 313 D HN 0.308 nan 8.370 nan 0.000 0.475 314 Q N 0.259 119.924 119.800 -0.225 0.000 2.077 314 Q HA -0.124 4.215 4.340 -0.002 0.000 0.206 314 Q C 2.303 178.335 176.000 0.053 0.000 0.989 314 Q CA 1.081 56.708 55.803 -0.294 0.000 0.853 314 Q CB -0.095 28.389 28.738 -0.422 0.000 0.907 314 Q HN 0.159 nan 8.270 nan 0.000 0.418 315 V N 0.472 120.400 119.914 0.024 0.000 2.343 315 V HA -0.254 3.865 4.120 -0.002 0.000 0.247 315 V C 2.156 178.293 176.094 0.071 0.000 1.051 315 V CA 2.158 64.490 62.300 0.054 0.000 1.036 315 V CB -0.757 31.078 31.823 0.021 0.000 0.654 315 V HN 0.440 nan 8.190 nan 0.000 0.451 316 T N 0.155 114.755 114.554 0.076 0.000 2.821 316 T HA -0.045 4.304 4.350 -0.002 0.000 0.267 316 T C 1.881 176.706 174.700 0.209 0.000 1.046 316 T CA 1.231 63.416 62.100 0.142 0.000 1.139 316 T CB -0.209 68.709 68.868 0.084 0.000 0.871 316 T HN 0.282 nan 8.240 nan 0.000 0.454 317 L N 0.023 121.338 121.223 0.154 0.000 2.093 317 L HA -0.012 4.327 4.340 -0.002 0.000 0.208 317 L C 2.380 179.354 176.870 0.173 0.000 1.085 317 L CA 0.911 55.859 54.840 0.180 0.000 0.755 317 L CB -0.398 41.815 42.059 0.257 0.000 0.904 317 L HN 0.223 nan 8.230 nan 0.000 0.435 318 L N -0.105 121.217 121.223 0.165 0.000 2.023 318 L HA -0.201 4.138 4.340 -0.002 0.000 0.205 318 L C 2.679 179.539 176.870 -0.018 0.000 1.073 318 L CA 1.403 56.283 54.840 0.066 0.000 0.745 318 L CB -0.372 41.731 42.059 0.073 0.000 0.900 318 L HN 0.124 nan 8.230 nan 0.000 0.435 319 K N -1.119 119.260 120.400 -0.035 0.000 2.107 319 K HA -0.281 4.038 4.320 -0.002 0.000 0.211 319 K C 1.963 178.341 176.600 -0.370 0.000 1.049 319 K CA 2.260 58.425 56.287 -0.203 0.000 0.927 319 K CB -0.224 32.139 32.500 -0.228 0.000 0.714 319 K HN 0.317 nan 8.250 nan 0.000 0.452 320 Y N -1.253 118.975 120.300 -0.120 0.000 2.436 320 Y HA 0.136 4.685 4.550 -0.002 0.000 0.288 320 Y C 2.389 178.240 175.900 -0.082 0.000 1.112 320 Y CA 0.717 58.718 58.100 -0.166 0.000 1.220 320 Y CB -0.091 38.211 38.460 -0.262 0.000 1.073 320 Y HN 0.162 nan 8.280 nan 0.000 0.552 321 G N -0.848 107.991 108.800 0.065 0.000 2.421 321 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.217 321 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.217 321 G C 1.747 176.606 174.900 -0.068 0.000 1.143 321 G CA 0.946 46.053 45.100 0.011 0.000 0.784 321 G HN 0.267 nan 8.290 nan 0.000 0.541 322 V N 0.121 119.963 119.914 -0.120 0.000 2.427 322 V HA -0.105 4.014 4.120 -0.002 0.000 0.248 322 V C 2.452 178.305 176.094 -0.401 0.000 1.051 322 V CA 2.047 64.201 62.300 -0.243 0.000 1.048 322 V CB -0.399 31.263 31.823 -0.268 0.000 0.666 322 V HN 0.519 nan 8.190 nan 0.000 0.456 323 H N -0.401 118.495 119.070 -0.291 0.000 2.436 323 H HA -0.013 4.542 4.556 -0.002 0.000 0.294 323 H C 2.293 177.259 175.328 -0.603 0.000 1.048 323 H CA 1.384 57.133 56.048 -0.499 0.000 1.353 323 H CB 0.188 29.734 29.762 -0.360 0.000 1.414 323 H HN 0.495 nan 8.280 nan 0.000 0.536 324 E N 0.459 120.567 120.200 -0.154 0.000 2.070 324 E HA -0.194 4.155 4.350 -0.002 0.000 0.197 324 E C 1.916 178.397 176.600 -0.199 0.000 1.004 324 E CA 1.466 57.801 56.400 -0.107 0.000 0.805 324 E CB -0.102 29.580 29.700 -0.031 0.000 0.744 324 E HN 0.477 nan 8.360 nan 0.000 0.451 325 I N 0.868 121.307 120.570 -0.219 0.000 2.394 325 I HA -0.249 3.920 4.170 -0.002 0.000 0.251 325 I C 2.301 178.249 176.117 -0.282 0.000 1.136 325 I CA 0.858 62.031 61.300 -0.212 0.000 1.425 325 I CB -0.152 37.747 38.000 -0.169 0.000 1.079 325 I HN 0.102 nan 8.210 nan 0.000 0.425 326 I N -0.282 120.030 120.570 -0.431 0.000 2.179 326 I HA -0.313 3.856 4.170 -0.002 0.000 0.242 326 I C 2.378 178.287 176.117 -0.347 0.000 1.088 326 I CA 1.614 62.638 61.300 -0.460 0.000 1.357 326 I CB -0.437 37.190 38.000 -0.622 0.000 1.051 326 I HN 0.159 nan 8.210 nan 0.000 0.409 327 Y N 0.694 120.914 120.300 -0.134 0.000 2.242 327 Y HA -0.165 4.384 4.550 -0.001 0.000 0.291 327 Y C 2.856 178.708 175.900 -0.079 0.000 1.137 327 Y CA 0.999 59.011 58.100 -0.147 0.000 1.181 327 Y CB -1.754 36.534 38.460 -0.287 0.000 0.989 327 Y HN 0.091 nan 8.280 nan 0.000 0.527 328 T N 0.376 114.921 114.554 -0.016 0.000 2.635 328 T HA -0.256 4.093 4.350 -0.002 0.000 0.267 328 T C 1.900 176.586 174.700 -0.023 0.000 1.040 328 T CA 2.097 64.160 62.100 -0.062 0.000 1.156 328 T CB -0.415 68.446 68.868 -0.010 0.000 0.863 328 T HN 0.304 nan 8.240 nan 0.000 0.430 329 M N 0.114 119.682 119.600 -0.054 0.000 2.506 329 M HA 0.151 4.630 4.480 -0.002 0.000 0.260 329 M C 2.095 178.378 176.300 -0.028 0.000 1.104 329 M CA 0.493 55.753 55.300 -0.067 0.000 1.112 329 M CB -0.241 32.215 32.600 -0.240 0.000 1.401 329 M HN 0.139 nan 8.290 nan 0.000 0.473 330 L N 0.908 122.129 121.223 -0.003 0.000 2.201 330 L HA 0.028 4.367 4.340 -0.002 0.000 0.212 330 L C 2.467 179.364 176.870 0.045 0.000 1.105 330 L CA 1.556 56.411 54.840 0.024 0.000 0.775 330 L CB -0.665 41.428 42.059 0.057 0.000 0.913 330 L HN 0.183 nan 8.230 nan 0.000 0.440 331 A N -1.323 121.548 122.820 0.084 0.000 1.940 331 A HA -0.207 4.112 4.320 -0.002 0.000 0.219 331 A C 2.398 180.045 177.584 0.105 0.000 1.176 331 A CA 1.880 53.967 52.037 0.085 0.000 0.631 331 A CB -0.944 18.096 19.000 0.067 0.000 0.814 331 A HN 0.505 nan 8.150 nan 0.000 0.446 332 S N -0.336 115.431 115.700 0.112 0.000 2.420 332 S HA -0.100 4.369 4.470 -0.002 0.000 0.237 332 S C 1.473 176.134 174.600 0.103 0.000 1.023 332 S CA 1.485 59.751 58.200 0.110 0.000 0.991 332 S CB -0.344 62.913 63.200 0.095 0.000 0.792 332 S HN 0.566 nan 8.310 nan 0.000 0.488 333 L N -0.242 121.037 121.223 0.094 0.000 2.607 333 L HA 0.295 4.634 4.340 -0.002 0.000 0.228 333 L C 0.345 177.309 176.870 0.157 0.000 1.123 333 L CA 0.077 54.986 54.840 0.116 0.000 0.890 333 L CB -0.305 41.807 42.059 0.089 0.000 1.103 333 L HN 0.246 nan 8.230 nan 0.000 0.468 334 M N 0.869 120.553 119.600 0.140 0.000 2.423 334 M HA 0.277 4.756 4.480 -0.002 0.000 0.335 334 M C -0.356 176.094 176.300 0.251 0.000 1.177 334 M CA -0.458 54.963 55.300 0.203 0.000 1.038 334 M CB 1.667 34.322 32.600 0.092 0.000 1.641 334 M HN 0.064 nan 8.290 nan 0.000 0.455 335 N N 0.906 119.811 118.700 0.342 0.000 3.002 335 N HA 0.363 5.102 4.740 -0.002 0.000 0.331 335 N C -0.153 175.540 175.510 0.304 0.000 1.384 335 N CA -1.024 52.187 53.050 0.268 0.000 0.780 335 N CB 0.300 38.922 38.487 0.225 0.000 1.492 335 N HN 0.569 nan 8.380 nan 0.000 0.608 336 K N -1.697 118.823 120.400 0.200 0.000 2.442 336 K HA 0.023 4.342 4.320 -0.002 0.000 0.198 336 K C -0.280 176.346 176.600 0.043 0.000 1.042 336 K CA 1.221 57.590 56.287 0.136 0.000 0.958 336 K CB -0.098 32.451 32.500 0.081 0.000 0.766 336 K HN 0.365 nan 8.250 nan 0.000 0.474 337 D N 0.396 120.872 120.400 0.126 0.000 2.338 337 D HA 0.129 4.768 4.640 -0.002 0.000 0.208 337 D C 0.914 177.263 176.300 0.082 0.000 0.997 337 D CA 0.950 55.024 54.000 0.123 0.000 0.880 337 D CB 0.976 41.912 40.800 0.226 0.000 0.980 337 D HN 0.420 nan 8.370 nan 0.000 0.509 338 G N -0.467 108.425 108.800 0.153 0.000 2.348 338 G HA2 0.367 4.326 3.960 -0.002 0.000 0.296 338 G HA3 0.367 4.326 3.960 -0.002 0.000 0.296 338 G C -2.028 172.889 174.900 0.028 0.000 1.258 338 G CA -0.326 44.609 45.100 -0.275 0.000 0.868 338 G HN 0.013 nan 8.290 nan 0.000 0.488 339 V N 0.745 120.486 119.914 -0.290 0.000 2.638 339 V HA 0.600 4.719 4.120 -0.002 0.000 0.306 339 V C -0.242 175.840 176.094 -0.020 0.000 1.052 339 V CA -0.837 61.460 62.300 -0.005 0.000 0.885 339 V CB 1.437 33.305 31.823 0.076 0.000 0.999 339 V HN 0.717 nan 8.190 nan 0.000 0.424 340 L N 7.427 128.778 121.223 0.213 0.000 2.462 340 L HA 0.387 4.726 4.340 -0.002 0.000 0.272 340 L C 0.146 177.110 176.870 0.157 0.000 1.166 340 L CA 0.373 55.368 54.840 0.260 0.000 0.880 340 L CB 0.641 42.848 42.059 0.246 0.000 1.142 340 L HN 0.662 nan 8.230 nan 0.000 0.473 341 I N -0.446 120.221 120.570 0.160 0.000 3.067 341 I HA 0.489 4.658 4.170 -0.002 0.000 0.312 341 I C 0.301 176.498 176.117 0.133 0.000 1.073 341 I CA -0.872 60.507 61.300 0.131 0.000 1.016 341 I CB 2.017 40.093 38.000 0.126 0.000 1.227 341 I HN 0.586 nan 8.210 nan 0.000 0.456 342 S N 1.931 117.705 115.700 0.124 0.000 3.356 342 S HA -0.190 4.279 4.470 -0.002 0.000 0.376 342 S C 0.319 174.983 174.600 0.107 0.000 0.924 342 S CA 1.261 59.532 58.200 0.119 0.000 1.316 342 S CB -1.803 61.461 63.200 0.105 0.000 0.922 342 S HN 0.992 nan 8.310 nan 0.000 0.553 343 E N -1.360 118.900 120.200 0.099 0.000 2.660 343 E HA -0.227 4.122 4.350 -0.002 0.000 0.260 343 E C 0.899 177.551 176.600 0.087 0.000 1.122 343 E CA 0.936 57.385 56.400 0.083 0.000 0.755 343 E CB -2.107 27.637 29.700 0.073 0.000 1.345 343 E HN 1.948 nan 8.360 nan 0.000 0.421 344 G N -0.360 108.505 108.800 0.108 0.000 2.137 344 G HA2 -0.356 3.603 3.960 -0.002 0.000 0.237 344 G HA3 -0.356 3.603 3.960 -0.002 0.000 0.237 344 G C 0.635 175.611 174.900 0.127 0.000 1.002 344 G CA 0.454 45.627 45.100 0.123 0.000 0.702 344 G HN 0.247 nan 8.290 nan 0.000 0.515 345 Q N -0.566 119.312 119.800 0.130 0.000 2.376 345 Q HA 0.237 4.576 4.340 -0.002 0.000 0.206 345 Q C 1.535 177.648 176.000 0.188 0.000 0.921 345 Q CA 1.200 57.083 55.803 0.132 0.000 0.911 345 Q CB 0.789 29.588 28.738 0.102 0.000 1.032 345 Q HN 0.741 nan 8.270 nan 0.000 0.510 346 G N -0.295 108.633 108.800 0.213 0.000 2.735 346 G HA2 0.552 4.511 3.960 -0.002 0.000 0.301 346 G HA3 0.552 4.511 3.960 -0.002 0.000 0.301 346 G C -1.738 173.361 174.900 0.331 0.000 1.279 346 G CA -0.451 44.818 45.100 0.281 0.000 1.019 346 G HN 0.068 nan 8.290 nan 0.000 0.497 347 F N 0.311 120.343 119.950 0.137 0.000 2.653 347 F HA 0.598 5.124 4.527 -0.002 0.000 0.327 347 F C -0.554 175.323 175.800 0.128 0.000 1.195 347 F CA -0.906 57.166 58.000 0.120 0.000 0.993 347 F CB 1.820 40.868 39.000 0.081 0.000 1.259 347 F HN 0.288 nan 8.300 nan 0.000 0.478 348 M N 5.222 124.682 119.600 -0.235 0.000 2.238 348 M HA 0.300 4.779 4.480 -0.002 0.000 0.350 348 M C 0.017 176.141 176.300 -0.293 0.000 1.138 348 M CA -0.684 54.556 55.300 -0.100 0.000 1.040 348 M CB 1.925 34.586 32.600 0.101 0.000 1.639 348 M HN 0.755 nan 8.290 nan 0.000 0.451 349 T N -0.097 114.404 114.554 -0.089 0.000 2.913 349 T HA 0.252 4.601 4.350 -0.002 0.000 0.297 349 T C 1.002 175.643 174.700 -0.098 0.000 1.029 349 T CA -0.573 61.463 62.100 -0.107 0.000 1.104 349 T CB 1.438 70.357 68.868 0.085 0.000 0.964 349 T HN 0.833 nan 8.240 nan 0.000 0.532 350 R N 0.765 121.070 120.500 -0.325 0.000 2.083 350 R HA -0.135 4.204 4.340 -0.002 0.000 0.237 350 R C 2.058 178.223 176.300 -0.225 0.000 1.137 350 R CA 1.595 57.340 56.100 -0.590 0.000 0.951 350 R CB -0.207 29.495 30.300 -0.997 0.000 0.851 350 R HN 0.744 nan 8.270 nan 0.000 0.434 351 E N 0.055 120.196 120.200 -0.098 0.000 2.118 351 E HA -0.220 4.129 4.350 -0.002 0.000 0.195 351 E C 1.672 178.329 176.600 0.095 0.000 0.992 351 E CA 1.052 57.455 56.400 0.005 0.000 0.804 351 E CB -0.427 29.296 29.700 0.038 0.000 0.741 351 E HN 0.324 nan 8.360 nan 0.000 0.458 352 F N 1.454 121.396 119.950 -0.013 0.000 2.075 352 F HA -0.149 4.377 4.527 -0.002 0.000 0.297 352 F C 2.208 178.022 175.800 0.023 0.000 1.113 352 F CA 1.154 59.160 58.000 0.010 0.000 1.218 352 F CB -0.527 38.478 39.000 0.009 0.000 0.984 352 F HN -0.083 nan 8.300 nan 0.000 0.472 353 L N 0.223 121.394 121.223 -0.087 0.000 2.081 353 L HA -0.267 4.072 4.340 -0.002 0.000 0.212 353 L C 2.560 179.384 176.870 -0.076 0.000 1.080 353 L CA 1.759 56.527 54.840 -0.119 0.000 0.754 353 L CB -0.714 41.410 42.059 0.107 0.000 0.893 353 L HN 0.133 nan 8.230 nan 0.000 0.433 354 K N -0.242 120.135 120.400 -0.039 0.000 2.296 354 K HA -0.104 4.215 4.320 -0.002 0.000 0.200 354 K C 2.239 178.821 176.600 -0.031 0.000 1.048 354 K CA 1.166 57.447 56.287 -0.010 0.000 0.966 354 K CB 0.116 32.610 32.500 -0.011 0.000 0.754 354 K HN 0.345 nan 8.250 nan 0.000 0.466 355 S N 0.267 115.923 115.700 -0.073 0.000 2.489 355 S HA 0.030 4.499 4.470 -0.002 0.000 0.228 355 S C 0.964 175.517 174.600 -0.078 0.000 0.995 355 S CA -0.165 58.002 58.200 -0.054 0.000 0.934 355 S CB -0.278 62.913 63.200 -0.014 0.000 0.771 355 S HN 0.125 nan 8.310 nan 0.000 0.522 356 L N 2.687 123.830 121.223 -0.132 0.000 2.482 356 L HA 0.165 4.504 4.340 -0.002 0.000 0.273 356 L C 0.974 177.847 176.870 0.004 0.000 1.228 356 L CA -0.513 54.264 54.840 -0.103 0.000 0.827 356 L CB 0.244 42.231 42.059 -0.120 0.000 1.099 356 L HN 0.452 nan 8.230 nan 0.000 0.494 357 R N 1.495 122.014 120.500 0.031 0.000 2.585 357 R HA -0.030 4.309 4.340 -0.002 0.000 0.275 357 R C 0.777 177.133 176.300 0.093 0.000 1.018 357 R CA -0.481 55.655 56.100 0.060 0.000 1.072 357 R CB 0.282 30.621 30.300 0.065 0.000 0.953 357 R HN 0.498 nan 8.270 nan 0.000 0.419 358 K N 3.871 124.297 120.400 0.042 0.000 2.152 358 K HA -0.265 4.054 4.320 -0.002 0.000 0.206 358 K C -1.023 175.577 176.600 0.001 0.000 0.754 358 K CA 2.899 59.192 56.287 0.010 0.000 1.053 358 K CB -1.589 30.903 32.500 -0.014 0.000 0.869 358 K HN 0.731 nan 8.250 nan 0.000 0.660 359 P HA -0.123 nan 4.420 nan 0.000 0.215 359 P C 1.526 178.814 177.300 -0.021 0.000 1.157 359 P CA 1.797 64.811 63.100 -0.144 0.000 0.863 359 P CB -0.228 31.268 31.700 -0.340 0.000 0.787 360 F N 0.795 120.794 119.950 0.081 0.000 2.269 360 F HA 0.002 4.527 4.527 -0.002 0.000 0.301 360 F C 2.679 178.564 175.800 0.141 0.000 1.082 360 F CA 1.686 59.748 58.000 0.103 0.000 1.360 360 F CB -1.517 37.440 39.000 -0.071 0.000 1.041 360 F HN -0.015 nan 8.300 nan 0.000 0.512 361 G N -0.722 108.214 108.800 0.227 0.000 2.448 361 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.218 361 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.218 361 G C 1.324 176.300 174.900 0.127 0.000 1.135 361 G CA 0.762 45.939 45.100 0.129 0.000 0.784 361 G HN 0.223 nan 8.290 nan 0.000 0.543 362 D N 0.189 120.645 120.400 0.094 0.000 2.269 362 D HA -0.025 4.614 4.640 -0.002 0.000 0.208 362 D C 1.757 178.042 176.300 -0.024 0.000 0.963 362 D CA 0.264 54.259 54.000 -0.009 0.000 0.864 362 D CB -0.193 40.532 40.800 -0.126 0.000 0.936 362 D HN 0.355 nan 8.370 nan 0.000 0.505 363 F N 0.316 120.275 119.950 0.015 0.000 2.451 363 F HA -0.043 4.483 4.527 -0.002 0.000 0.299 363 F C 2.304 178.164 175.800 0.100 0.000 1.101 363 F CA 0.733 58.767 58.000 0.057 0.000 1.436 363 F CB 0.141 39.231 39.000 0.150 0.000 1.074 363 F HN -0.085 nan 8.300 nan 0.000 0.553 364 M N -1.746 118.026 119.600 0.286 0.000 2.858 364 M HA 0.056 4.535 4.480 -0.002 0.000 0.255 364 M C 2.023 178.496 176.300 0.288 0.000 1.336 364 M CA 0.655 56.124 55.300 0.282 0.000 1.220 364 M CB -1.031 31.761 32.600 0.319 0.000 1.252 364 M HN -0.083 nan 8.290 nan 0.000 0.538 365 E N 1.700 122.054 120.200 0.256 0.000 2.070 365 E HA -0.147 4.202 4.350 -0.002 0.000 0.197 365 E C -0.978 175.740 176.600 0.196 0.000 1.004 365 E CA 2.098 58.650 56.400 0.253 0.000 0.805 365 E CB -1.330 28.449 29.700 0.132 0.000 0.744 365 E HN 0.206 nan 8.360 nan 0.000 0.451 366 P HA -0.114 nan 4.420 nan 0.000 0.218 366 P C 0.677 178.005 177.300 0.046 0.000 1.149 366 P CA 1.543 64.671 63.100 0.046 0.000 0.817 366 P CB 0.082 31.761 31.700 -0.034 0.000 0.785 367 K N -1.255 119.142 120.400 -0.005 0.000 2.057 367 K HA -0.088 4.231 4.320 -0.002 0.000 0.207 367 K C 1.728 178.323 176.600 -0.008 0.000 1.049 367 K CA 1.478 57.730 56.287 -0.058 0.000 0.931 367 K CB -1.226 31.176 32.500 -0.164 0.000 0.714 367 K HN 0.132 nan 8.250 nan 0.000 0.440 368 F N 1.393 121.406 119.950 0.105 0.000 2.113 368 F HA -0.111 4.415 4.527 -0.001 0.000 0.297 368 F C 2.061 177.914 175.800 0.090 0.000 1.103 368 F CA 1.328 59.383 58.000 0.093 0.000 1.248 368 F CB -0.377 38.663 39.000 0.067 0.000 0.999 368 F HN 0.101 nan 8.300 nan 0.000 0.475 369 E N -0.360 119.997 120.200 0.261 0.000 2.058 369 E HA -0.276 4.073 4.350 -0.002 0.000 0.194 369 E C 2.072 178.774 176.600 0.169 0.000 0.997 369 E CA 1.683 58.189 56.400 0.176 0.000 0.801 369 E CB -0.575 29.207 29.700 0.137 0.000 0.746 369 E HN 0.394 nan 8.360 nan 0.000 0.450 370 F N 1.760 121.739 119.950 0.047 0.000 2.065 370 F HA -0.261 4.265 4.527 -0.002 0.000 0.298 370 F C 2.266 178.119 175.800 0.089 0.000 1.112 370 F CA 1.725 59.750 58.000 0.042 0.000 1.212 370 F CB -0.562 38.426 39.000 -0.020 0.000 0.975 370 F HN -0.040 nan 8.300 nan 0.000 0.476 371 A N 0.060 122.794 122.820 -0.143 0.000 1.908 371 A HA -0.147 4.172 4.320 -0.002 0.000 0.218 371 A C 2.325 179.856 177.584 -0.088 0.000 1.181 371 A CA 2.127 54.053 52.037 -0.184 0.000 0.627 371 A CB -1.476 17.528 19.000 0.007 0.000 0.818 371 A HN 0.332 nan 8.150 nan 0.000 0.445 372 V N -0.034 119.884 119.914 0.007 0.000 2.287 372 V HA -0.296 3.823 4.120 -0.002 0.000 0.248 372 V C 2.482 178.560 176.094 -0.026 0.000 1.053 372 V CA 2.495 64.813 62.300 0.030 0.000 1.027 372 V CB -0.653 31.215 31.823 0.074 0.000 0.646 372 V HN 0.560 nan 8.190 nan 0.000 0.447 373 K N -1.099 119.268 120.400 -0.056 0.000 2.076 373 K HA -0.073 4.246 4.320 -0.002 0.000 0.204 373 K C 2.094 178.620 176.600 -0.123 0.000 1.051 373 K CA 1.326 57.570 56.287 -0.072 0.000 0.949 373 K CB -0.299 32.182 32.500 -0.033 0.000 0.726 373 K HN 0.369 nan 8.250 nan 0.000 0.443 374 F N 2.848 122.526 119.950 -0.453 0.000 2.126 374 F HA -0.224 4.302 4.527 -0.002 0.000 0.299 374 F C 1.686 177.313 175.800 -0.289 0.000 1.096 374 F CA 1.461 59.178 58.000 -0.471 0.000 1.255 374 F CB -0.138 38.347 39.000 -0.858 0.000 0.997 374 F HN 0.040 nan 8.300 nan 0.000 0.479 375 N N 0.355 119.004 118.700 -0.084 0.000 2.381 375 N HA -0.084 4.655 4.740 -0.002 0.000 0.182 375 N C 1.768 177.198 175.510 -0.133 0.000 1.025 375 N CA 1.098 54.098 53.050 -0.084 0.000 0.888 375 N CB -0.553 37.936 38.487 0.003 0.000 0.965 375 N HN 0.379 nan 8.380 nan 0.000 0.438 376 A N 0.268 123.005 122.820 -0.138 0.000 2.167 376 A HA 0.073 4.392 4.320 -0.002 0.000 0.214 376 A C 2.005 179.478 177.584 -0.185 0.000 1.151 376 A CA 0.302 52.263 52.037 -0.127 0.000 0.735 376 A CB -0.414 18.531 19.000 -0.090 0.000 0.802 376 A HN 0.219 nan 8.150 nan 0.000 0.467 377 L N -1.000 120.049 121.223 -0.290 0.000 2.362 377 L HA -0.071 4.268 4.340 -0.002 0.000 0.219 377 L C 0.551 177.196 176.870 -0.376 0.000 1.134 377 L CA 0.566 55.181 54.840 -0.374 0.000 0.807 377 L CB -0.579 41.144 42.059 -0.560 0.000 0.927 377 L HN 0.391 nan 8.230 nan 0.000 0.447 378 E N 0.880 120.908 120.200 -0.287 0.000 2.389 378 E HA -0.214 4.134 4.350 -0.002 0.000 0.243 378 E C -0.045 176.439 176.600 -0.192 0.000 1.154 378 E CA 0.378 56.666 56.400 -0.186 0.000 0.723 378 E CB -1.375 28.264 29.700 -0.102 0.000 1.261 378 E HN 0.460 nan 8.360 nan 0.000 0.390 379 L N 0.666 121.718 121.223 -0.284 0.000 2.464 379 L HA 0.093 4.432 4.340 -0.002 0.000 0.264 379 L C 1.085 177.921 176.870 -0.056 0.000 1.199 379 L CA 0.293 55.014 54.840 -0.198 0.000 0.818 379 L CB 0.308 42.183 42.059 -0.307 0.000 1.102 379 L HN 0.140 nan 8.230 nan 0.000 0.473 380 D N -1.787 118.604 120.400 -0.015 0.000 2.654 380 D HA 0.157 4.796 4.640 -0.002 0.000 0.255 380 D C 0.195 176.436 176.300 -0.098 0.000 1.101 380 D CA -0.618 53.361 54.000 -0.036 0.000 1.116 380 D CB 0.570 41.338 40.800 -0.054 0.000 1.348 380 D HN 0.313 nan 8.370 nan 0.000 0.609 381 D N -0.594 119.744 120.400 -0.103 0.000 2.117 381 D HA -0.169 4.470 4.640 -0.002 0.000 0.197 381 D C 1.987 177.977 176.300 -0.518 0.000 0.987 381 D CA 2.136 56.023 54.000 -0.189 0.000 0.829 381 D CB -0.163 40.737 40.800 0.167 0.000 0.961 381 D HN 0.476 nan 8.370 nan 0.000 0.460 382 S N 0.937 116.226 115.700 -0.685 0.000 2.368 382 S HA -0.156 4.313 4.470 -0.002 0.000 0.224 382 S C 1.562 175.945 174.600 -0.362 0.000 1.029 382 S CA 1.016 58.706 58.200 -0.850 0.000 0.988 382 S CB -0.156 62.338 63.200 -1.176 0.000 0.838 382 S HN 0.049 nan 8.310 nan 0.000 0.462 383 D N 2.308 122.570 120.400 -0.230 0.000 2.087 383 D HA -0.068 4.571 4.640 -0.002 0.000 0.192 383 D C 2.119 178.407 176.300 -0.019 0.000 0.993 383 D CA 1.397 55.356 54.000 -0.068 0.000 0.828 383 D CB -0.649 40.148 40.800 -0.005 0.000 0.968 383 D HN 0.378 nan 8.370 nan 0.000 0.448 384 L N 1.011 122.195 121.223 -0.065 0.000 2.021 384 L HA -0.261 4.078 4.340 -0.002 0.000 0.215 384 L C 2.679 179.517 176.870 -0.054 0.000 1.074 384 L CA 1.389 56.238 54.840 0.014 0.000 0.760 384 L CB -0.625 41.417 42.059 -0.028 0.000 0.889 384 L HN -0.007 nan 8.230 nan 0.000 0.433 385 A N 0.496 123.091 122.820 -0.376 0.000 1.927 385 A HA -0.235 4.083 4.320 -0.002 0.000 0.220 385 A C 2.163 179.865 177.584 0.197 0.000 1.185 385 A CA 2.190 54.135 52.037 -0.154 0.000 0.639 385 A CB -0.750 18.188 19.000 -0.102 0.000 0.820 385 A HN 0.471 nan 8.150 nan 0.000 0.451 386 I N -2.540 118.128 120.570 0.162 0.000 2.406 386 I HA -0.109 4.060 4.170 -0.002 0.000 0.249 386 I C 2.347 178.621 176.117 0.262 0.000 1.122 386 I CA 1.087 62.517 61.300 0.216 0.000 1.431 386 I CB -0.520 37.585 38.000 0.175 0.000 1.087 386 I HN 0.348 nan 8.210 nan 0.000 0.424 387 F N 2.435 122.459 119.950 0.123 0.000 2.095 387 F HA -0.238 4.288 4.527 -0.002 0.000 0.298 387 F C 2.360 178.251 175.800 0.151 0.000 1.104 387 F CA 1.596 59.683 58.000 0.145 0.000 1.232 387 F CB -0.215 38.883 39.000 0.163 0.000 0.987 387 F HN -0.110 nan 8.300 nan 0.000 0.475 388 I N 0.559 121.169 120.570 0.066 0.000 2.315 388 I HA -0.232 3.936 4.170 -0.002 0.000 0.248 388 I C 2.736 178.896 176.117 0.071 0.000 1.117 388 I CA 1.374 62.661 61.300 -0.022 0.000 1.404 388 I CB -2.089 35.965 38.000 0.089 0.000 1.071 388 I HN 0.230 nan 8.210 nan 0.000 0.419 389 A N 0.700 123.655 122.820 0.224 0.000 1.908 389 A HA -0.169 4.150 4.320 -0.002 0.000 0.218 389 A C 2.547 180.173 177.584 0.070 0.000 1.181 389 A CA 1.922 54.063 52.037 0.173 0.000 0.627 389 A CB -1.023 18.096 19.000 0.198 0.000 0.818 389 A HN 0.241 nan 8.150 nan 0.000 0.445 390 V N 0.259 120.203 119.914 0.049 0.000 2.332 390 V HA -0.313 3.806 4.120 -0.002 0.000 0.248 390 V C 2.426 178.488 176.094 -0.054 0.000 1.055 390 V CA 2.161 64.474 62.300 0.022 0.000 1.038 390 V CB -0.717 31.150 31.823 0.074 0.000 0.651 390 V HN 0.586 nan 8.190 nan 0.000 0.450 391 I N -0.538 119.922 120.570 -0.184 0.000 2.163 391 I HA -0.280 3.888 4.170 -0.002 0.000 0.243 391 I C 2.299 178.384 176.117 -0.054 0.000 1.085 391 I CA 1.919 63.112 61.300 -0.179 0.000 1.347 391 I CB -0.345 37.475 38.000 -0.301 0.000 1.044 391 I HN 0.232 nan 8.210 nan 0.000 0.408 392 I N 0.215 120.771 120.570 -0.023 0.000 2.163 392 I HA -0.255 3.914 4.170 -0.002 0.000 0.243 392 I C 1.187 177.356 176.117 0.088 0.000 1.085 392 I CA 0.983 62.299 61.300 0.027 0.000 1.347 392 I CB -0.147 37.846 38.000 -0.011 0.000 1.044 392 I HN 0.150 nan 8.210 nan 0.000 0.408 393 L N 1.734 123.009 121.223 0.087 0.000 2.821 393 L HA 0.140 4.479 4.340 -0.002 0.000 0.239 393 L C 0.068 176.975 176.870 0.062 0.000 1.391 393 L CA 0.617 55.520 54.840 0.105 0.000 1.231 393 L CB -1.407 40.719 42.059 0.111 0.000 1.598 393 L HN 0.077 nan 8.230 nan 0.000 0.428 394 S N -0.030 115.697 115.700 0.045 0.000 2.422 394 S HA 0.370 4.839 4.470 -0.002 0.000 0.298 394 S C 1.352 175.955 174.600 0.005 0.000 1.118 394 S CA -0.416 57.798 58.200 0.022 0.000 1.083 394 S CB 1.713 64.921 63.200 0.013 0.000 0.971 394 S HN 0.602 nan 8.310 nan 0.000 0.478 395 G N 1.715 110.518 108.800 0.006 0.000 2.744 395 G HA2 -0.098 3.861 3.960 -0.002 0.000 0.211 395 G HA3 -0.098 3.861 3.960 -0.002 0.000 0.211 395 G C 0.736 175.618 174.900 -0.030 0.000 1.143 395 G CA 0.091 45.185 45.100 -0.009 0.000 0.788 395 G HN 0.770 nan 8.290 nan 0.000 0.534 396 D N 0.202 120.582 120.400 -0.033 0.000 2.336 396 D HA 0.037 4.676 4.640 -0.002 0.000 0.228 396 D C 0.438 176.669 176.300 -0.116 0.000 1.120 396 D CA -0.432 53.538 54.000 -0.050 0.000 0.839 396 D CB 0.035 40.825 40.800 -0.017 0.000 0.932 396 D HN -0.074 nan 8.370 nan 0.000 0.509 397 R N 1.552 121.946 120.500 -0.176 0.000 2.491 397 R HA 0.301 4.640 4.340 -0.002 0.000 0.283 397 R C -2.321 173.749 176.300 -0.383 0.000 1.072 397 R CA -2.084 53.773 56.100 -0.405 0.000 1.048 397 R CB -0.599 29.451 30.300 -0.416 0.000 0.983 397 R HN 0.115 nan 8.270 nan 0.000 0.450 398 P HA 0.082 nan 4.420 nan 0.000 0.268 398 P C 0.542 177.731 177.300 -0.186 0.000 1.204 398 P CA 0.505 63.442 63.100 -0.272 0.000 0.768 398 P CB 0.569 32.131 31.700 -0.230 0.000 0.842 399 G N 1.644 110.391 108.800 -0.089 0.000 2.141 399 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.231 399 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.231 399 G C -0.166 174.711 174.900 -0.038 0.000 0.984 399 G CA -0.549 44.527 45.100 -0.039 0.000 0.660 399 G HN 0.441 nan 8.290 nan 0.000 0.525 400 L N 0.383 121.571 121.223 -0.057 0.000 2.380 400 L HA 0.414 4.753 4.340 -0.002 0.000 0.273 400 L C 1.927 178.775 176.870 -0.037 0.000 1.138 400 L CA -0.620 54.191 54.840 -0.048 0.000 0.832 400 L CB 0.956 42.979 42.059 -0.059 0.000 1.124 400 L HN 0.091 nan 8.230 nan 0.000 0.454 401 L N 2.204 123.406 121.223 -0.035 0.000 2.307 401 L HA 0.125 4.464 4.340 -0.002 0.000 0.211 401 L C 0.641 177.494 176.870 -0.030 0.000 1.099 401 L CA 0.536 55.359 54.840 -0.029 0.000 0.816 401 L CB -0.049 41.993 42.059 -0.029 0.000 0.952 401 L HN 0.611 nan 8.230 nan 0.000 0.455 402 N N -0.726 117.953 118.700 -0.035 0.000 2.722 402 N HA 0.144 4.883 4.740 -0.002 0.000 0.242 402 N C 0.391 175.882 175.510 -0.032 0.000 1.398 402 N CA 0.023 53.053 53.050 -0.033 0.000 0.755 402 N CB 1.427 39.890 38.487 -0.040 0.000 1.268 402 N HN -0.253 nan 8.380 nan 0.000 0.522 403 V N 1.825 121.724 119.914 -0.025 0.000 2.358 403 V HA -0.173 3.946 4.120 -0.002 0.000 0.246 403 V C 2.365 178.452 176.094 -0.012 0.000 1.047 403 V CA 1.631 63.919 62.300 -0.020 0.000 1.035 403 V CB -0.144 31.668 31.823 -0.018 0.000 0.658 403 V HN 0.461 nan 8.190 nan 0.000 0.452 404 K N 0.661 121.054 120.400 -0.011 0.000 2.026 404 K HA -0.139 4.179 4.320 -0.002 0.000 0.208 404 K C -0.253 176.345 176.600 -0.003 0.000 1.048 404 K CA 1.820 58.105 56.287 -0.004 0.000 0.929 404 K CB -1.288 31.209 32.500 -0.004 0.000 0.713 404 K HN 0.376 nan 8.250 nan 0.000 0.439 405 P HA -0.124 nan 4.420 nan 0.000 0.216 405 P C 0.992 178.289 177.300 -0.005 0.000 1.150 405 P CA 1.276 64.368 63.100 -0.012 0.000 0.837 405 P CB 0.017 31.701 31.700 -0.027 0.000 0.786 406 I N -0.249 120.316 120.570 -0.007 0.000 2.142 406 I HA -0.255 3.914 4.170 -0.002 0.000 0.240 406 I C 2.305 178.438 176.117 0.027 0.000 1.078 406 I CA 1.638 62.944 61.300 0.011 0.000 1.343 406 I CB -0.733 37.268 38.000 0.002 0.000 1.046 406 I HN -0.007 nan 8.210 nan 0.000 0.405 407 E N 0.694 120.906 120.200 0.020 0.000 2.118 407 E HA -0.252 4.097 4.350 -0.002 0.000 0.195 407 E C 1.730 178.351 176.600 0.034 0.000 0.992 407 E CA 1.479 57.895 56.400 0.028 0.000 0.804 407 E CB -0.142 29.570 29.700 0.020 0.000 0.741 407 E HN 0.463 nan 8.360 nan 0.000 0.458 408 D N 0.506 120.922 120.400 0.026 0.000 2.144 408 D HA -0.127 4.512 4.640 -0.002 0.000 0.199 408 D C 1.913 178.235 176.300 0.038 0.000 0.984 408 D CA 0.861 54.878 54.000 0.028 0.000 0.834 408 D CB -0.119 40.692 40.800 0.018 0.000 0.955 408 D HN 0.206 nan 8.370 nan 0.000 0.465 409 I N 0.338 120.933 120.570 0.042 0.000 2.286 409 I HA -0.216 3.952 4.170 -0.002 0.000 0.245 409 I C 2.517 178.675 176.117 0.069 0.000 1.104 409 I CA 0.763 62.097 61.300 0.056 0.000 1.397 409 I CB -0.235 37.804 38.000 0.066 0.000 1.072 409 I HN -0.011 nan 8.210 nan 0.000 0.417 410 Q N 0.864 120.705 119.800 0.069 0.000 2.135 410 Q HA -0.289 4.050 4.340 -0.002 0.000 0.204 410 Q C 1.982 178.036 176.000 0.090 0.000 0.981 410 Q CA 1.984 57.835 55.803 0.080 0.000 0.856 410 Q CB -0.126 28.654 28.738 0.071 0.000 0.902 410 Q HN 0.500 nan 8.270 nan 0.000 0.425 411 D N 0.045 120.490 120.400 0.075 0.000 2.092 411 D HA -0.220 4.419 4.640 -0.002 0.000 0.193 411 D C 1.608 177.953 176.300 0.075 0.000 0.994 411 D CA 1.596 55.642 54.000 0.077 0.000 0.828 411 D CB -0.188 40.647 40.800 0.058 0.000 0.963 411 D HN 0.216 nan 8.370 nan 0.000 0.450 412 N N -0.023 118.714 118.700 0.062 0.000 2.166 412 N HA -0.116 4.623 4.740 -0.002 0.000 0.186 412 N C 2.220 177.772 175.510 0.071 0.000 1.019 412 N CA 0.913 53.996 53.050 0.055 0.000 0.856 412 N CB -0.349 38.166 38.487 0.047 0.000 0.993 412 N HN 0.241 nan 8.380 nan 0.000 0.426 413 L N -0.127 121.150 121.223 0.090 0.000 2.083 413 L HA -0.112 4.227 4.340 -0.002 0.000 0.209 413 L C 2.232 179.186 176.870 0.140 0.000 1.083 413 L CA 0.677 55.584 54.840 0.113 0.000 0.752 413 L CB -0.435 41.696 42.059 0.120 0.000 0.899 413 L HN 0.227 nan 8.230 nan 0.000 0.433 414 L N -0.728 120.590 121.223 0.159 0.000 2.017 414 L HA -0.255 4.084 4.340 -0.002 0.000 0.208 414 L C 2.759 179.692 176.870 0.105 0.000 1.073 414 L CA 1.400 56.382 54.840 0.237 0.000 0.745 414 L CB -0.480 41.745 42.059 0.277 0.000 0.894 414 L HN 0.333 nan 8.230 nan 0.000 0.432 415 Q N -0.518 119.307 119.800 0.042 0.000 2.096 415 Q HA -0.232 4.107 4.340 -0.002 0.000 0.204 415 Q C 2.396 178.364 176.000 -0.053 0.000 0.982 415 Q CA 1.752 57.531 55.803 -0.039 0.000 0.850 415 Q CB -0.272 28.462 28.738 -0.007 0.000 0.901 415 Q HN 0.583 nan 8.270 nan 0.000 0.422 416 A N 0.697 123.521 122.820 0.007 0.000 1.898 416 A HA -0.175 4.144 4.320 -0.002 0.000 0.216 416 A C 2.027 179.624 177.584 0.022 0.000 1.181 416 A CA 1.150 53.200 52.037 0.021 0.000 0.620 416 A CB -0.646 18.391 19.000 0.061 0.000 0.819 416 A HN 0.352 nan 8.150 nan 0.000 0.442 417 L N 0.186 121.452 121.223 0.071 0.000 1.989 417 L HA -0.182 4.157 4.340 -0.002 0.000 0.211 417 L C 2.241 179.107 176.870 -0.005 0.000 1.071 417 L CA 2.768 57.683 54.840 0.126 0.000 0.749 417 L CB -0.859 41.387 42.059 0.312 0.000 0.890 417 L HN 0.605 nan 8.230 nan 0.000 0.431 418 E N -0.897 119.138 120.200 -0.274 0.000 2.065 418 E HA -0.305 4.044 4.350 -0.002 0.000 0.201 418 E C 2.199 178.654 176.600 -0.241 0.000 1.016 418 E CA 1.885 57.950 56.400 -0.558 0.000 0.818 418 E CB -0.334 28.861 29.700 -0.842 0.000 0.749 418 E HN 0.423 nan 8.360 nan 0.000 0.453 419 L N 1.113 122.243 121.223 -0.154 0.000 2.046 419 L HA -0.213 4.126 4.340 -0.002 0.000 0.208 419 L C 2.418 179.256 176.870 -0.054 0.000 1.077 419 L CA 2.068 56.856 54.840 -0.087 0.000 0.747 419 L CB -0.744 41.279 42.059 -0.058 0.000 0.896 419 L HN 0.182 nan 8.230 nan 0.000 0.432 420 Q N -0.506 119.275 119.800 -0.033 0.000 2.084 420 Q HA -0.175 4.163 4.340 -0.002 0.000 0.202 420 Q C 2.054 178.054 176.000 -0.000 0.000 0.978 420 Q CA 2.115 57.907 55.803 -0.018 0.000 0.844 420 Q CB -0.464 28.276 28.738 0.003 0.000 0.898 420 Q HN 0.611 nan 8.270 nan 0.000 0.426 421 L N -0.183 121.065 121.223 0.042 0.000 2.056 421 L HA -0.130 4.209 4.340 -0.002 0.000 0.207 421 L C 2.439 179.359 176.870 0.084 0.000 1.078 421 L CA 1.464 56.382 54.840 0.130 0.000 0.749 421 L CB -0.475 41.659 42.059 0.125 0.000 0.901 421 L HN 0.149 nan 8.230 nan 0.000 0.433 422 K N 0.458 120.865 120.400 0.012 0.000 2.009 422 K HA -0.177 4.142 4.320 -0.002 0.000 0.210 422 K C 2.110 178.699 176.600 -0.020 0.000 1.049 422 K CA 1.424 57.708 56.287 -0.006 0.000 0.929 422 K CB -0.323 32.156 32.500 -0.035 0.000 0.714 422 K HN 0.198 nan 8.250 nan 0.000 0.440 423 L N 0.730 121.930 121.223 -0.039 0.000 2.056 423 L HA -0.178 4.161 4.340 -0.002 0.000 0.207 423 L C 2.234 179.041 176.870 -0.105 0.000 1.078 423 L CA 0.956 55.761 54.840 -0.059 0.000 0.749 423 L CB -0.380 41.646 42.059 -0.056 0.000 0.901 423 L HN 0.234 nan 8.230 nan 0.000 0.433 424 N N -1.220 117.383 118.700 -0.161 0.000 2.376 424 N HA -0.082 4.657 4.740 -0.002 0.000 0.177 424 N C 0.307 175.462 175.510 -0.592 0.000 1.024 424 N CA 0.802 53.622 53.050 -0.384 0.000 0.893 424 N CB 0.343 38.556 38.487 -0.456 0.000 0.980 424 N HN 0.315 nan 8.380 nan 0.000 0.439 425 H N -1.018 118.022 119.070 -0.051 0.000 2.514 425 H HA 0.236 4.791 4.556 -0.002 0.000 0.226 425 H C -1.876 173.429 175.328 -0.038 0.000 1.421 425 H CA -1.116 54.902 56.048 -0.049 0.000 1.394 425 H CB 1.492 31.218 29.762 -0.059 0.000 1.701 425 H HN 0.224 nan 8.280 nan 0.000 0.515 426 P HA -0.102 nan 4.420 nan 0.000 0.219 426 P C 0.979 178.290 177.300 0.019 0.000 1.150 426 P CA 0.962 64.070 63.100 0.013 0.000 0.814 426 P CB 0.549 32.243 31.700 -0.010 0.000 0.787 427 E N -0.269 119.944 120.200 0.022 0.000 2.494 427 E HA 0.044 4.393 4.350 -0.002 0.000 0.193 427 E C 0.334 176.943 176.600 0.016 0.000 1.074 427 E CA 0.066 56.475 56.400 0.015 0.000 0.867 427 E CB -0.002 29.703 29.700 0.009 0.000 0.924 427 E HN 0.064 nan 8.360 nan 0.000 0.502 428 S N 0.946 116.663 115.700 0.028 0.000 2.474 428 S HA 0.158 4.627 4.470 -0.002 0.000 0.320 428 S C -0.324 174.271 174.600 -0.007 0.000 1.067 428 S CA -0.488 57.712 58.200 -0.001 0.000 1.127 428 S CB 1.048 64.233 63.200 -0.025 0.000 0.971 428 S HN 0.007 nan 8.310 nan 0.000 0.472 429 S N 3.920 119.613 115.700 -0.012 0.000 2.510 429 S HA 0.146 4.615 4.470 -0.002 0.000 0.279 429 S C 0.381 174.980 174.600 -0.002 0.000 1.284 429 S CA 0.083 58.282 58.200 -0.002 0.000 1.059 429 S CB -0.030 63.167 63.200 -0.004 0.000 0.901 429 S HN 0.829 nan 8.310 nan 0.000 0.491 430 Q N 1.831 121.644 119.800 0.021 0.000 2.457 430 Q HA -0.206 4.133 4.340 -0.002 0.000 0.283 430 Q C 0.559 176.571 176.000 0.020 0.000 1.234 430 Q CA 0.497 56.322 55.803 0.036 0.000 0.877 430 Q CB -1.977 26.773 28.738 0.021 0.000 1.250 430 Q HN 0.784 nan 8.270 nan 0.000 0.481 431 L N -0.631 120.600 121.223 0.014 0.000 2.012 431 L HA -0.122 4.217 4.340 -0.002 0.000 0.210 431 L C 1.836 178.713 176.870 0.011 0.000 1.073 431 L CA 2.317 57.134 54.840 -0.039 0.000 0.748 431 L CB -0.608 41.397 42.059 -0.089 0.000 0.891 431 L HN 0.388 nan 8.230 nan 0.000 0.431 432 F N 0.637 120.553 119.950 -0.057 0.000 2.025 432 F HA -0.304 4.222 4.527 -0.002 0.000 0.297 432 F C 2.376 178.170 175.800 -0.010 0.000 1.132 432 F CA 2.072 60.056 58.000 -0.025 0.000 1.191 432 F CB -1.077 37.927 39.000 0.006 0.000 0.963 432 F HN 0.164 nan 8.300 nan 0.000 0.481 433 A N 0.126 122.867 122.820 -0.132 0.000 1.917 433 A HA -0.263 4.056 4.320 -0.002 0.000 0.219 433 A C 2.266 179.770 177.584 -0.133 0.000 1.182 433 A CA 2.181 54.107 52.037 -0.185 0.000 0.633 433 A CB -0.835 18.132 19.000 -0.055 0.000 0.819 433 A HN 0.540 nan 8.150 nan 0.000 0.448 434 K N -1.095 119.249 120.400 -0.092 0.000 2.097 434 K HA -0.110 4.209 4.320 -0.002 0.000 0.206 434 K C 1.898 178.430 176.600 -0.113 0.000 1.049 434 K CA 1.338 57.572 56.287 -0.088 0.000 0.933 434 K CB -0.326 32.116 32.500 -0.097 0.000 0.717 434 K HN 0.396 nan 8.250 nan 0.000 0.442 435 L N 1.304 122.423 121.223 -0.172 0.000 2.056 435 L HA -0.102 4.237 4.340 -0.002 0.000 0.207 435 L C 1.806 178.624 176.870 -0.086 0.000 1.078 435 L CA 1.490 56.189 54.840 -0.234 0.000 0.749 435 L CB -0.276 41.574 42.059 -0.349 0.000 0.901 435 L HN 0.122 nan 8.230 nan 0.000 0.433 436 L N -1.074 120.089 121.223 -0.100 0.000 2.191 436 L HA -0.210 4.129 4.340 -0.002 0.000 0.212 436 L C 2.509 179.410 176.870 0.053 0.000 1.103 436 L CA 0.977 55.818 54.840 0.001 0.000 0.769 436 L CB -0.581 41.368 42.059 -0.183 0.000 0.908 436 L HN 0.424 nan 8.230 nan 0.000 0.438 437 Q N -0.252 119.559 119.800 0.017 0.000 2.167 437 Q HA -0.150 4.189 4.340 -0.002 0.000 0.202 437 Q C 2.063 178.133 176.000 0.117 0.000 0.970 437 Q CA 0.846 56.678 55.803 0.047 0.000 0.855 437 Q CB 0.044 28.793 28.738 0.019 0.000 0.911 437 Q HN 0.287 nan 8.270 nan 0.000 0.438 438 K N 0.637 121.140 120.400 0.171 0.000 2.209 438 K HA -0.078 4.241 4.320 -0.002 0.000 0.204 438 K C 1.780 178.584 176.600 0.340 0.000 1.048 438 K CA 1.069 57.547 56.287 0.318 0.000 0.940 438 K CB -0.213 32.559 32.500 0.453 0.000 0.729 438 K HN 0.328 nan 8.250 nan 0.000 0.451 439 M N 0.494 120.290 119.600 0.327 0.000 2.346 439 M HA -0.166 4.313 4.480 -0.002 0.000 0.263 439 M C 2.152 178.533 176.300 0.135 0.000 1.064 439 M CA 1.868 57.319 55.300 0.252 0.000 1.083 439 M CB -0.418 32.315 32.600 0.221 0.000 1.399 439 M HN 0.259 nan 8.290 nan 0.000 0.435 440 T N -1.945 112.678 114.554 0.115 0.000 2.939 440 T HA -0.078 4.271 4.350 -0.002 0.000 0.254 440 T C 1.135 175.865 174.700 0.050 0.000 1.041 440 T CA 1.429 63.570 62.100 0.068 0.000 1.142 440 T CB -0.225 68.674 68.868 0.052 0.000 0.874 440 T HN 0.242 nan 8.240 nan 0.000 0.452 441 D N 1.478 121.929 120.400 0.085 0.000 2.158 441 D HA -0.048 4.591 4.640 -0.002 0.000 0.197 441 D C 2.029 178.286 176.300 -0.072 0.000 0.995 441 D CA 0.993 55.032 54.000 0.065 0.000 0.846 441 D CB -0.445 40.488 40.800 0.222 0.000 0.941 441 D HN 0.372 nan 8.370 nan 0.000 0.456 442 L N -0.246 120.927 121.223 -0.083 0.000 2.027 442 L HA -0.125 4.214 4.340 -0.002 0.000 0.206 442 L C 2.465 179.300 176.870 -0.059 0.000 1.074 442 L CA 0.913 55.646 54.840 -0.178 0.000 0.745 442 L CB -0.159 41.844 42.059 -0.092 0.000 0.898 442 L HN -0.065 nan 8.230 nan 0.000 0.433 443 R N -0.132 120.364 120.500 -0.006 0.000 2.120 443 R HA -0.148 4.191 4.340 -0.002 0.000 0.234 443 R C 2.319 178.577 176.300 -0.069 0.000 1.123 443 R CA 1.293 57.393 56.100 -0.000 0.000 0.975 443 R CB -0.088 30.222 30.300 0.016 0.000 0.866 443 R HN 0.426 nan 8.270 nan 0.000 0.446 444 Q N -0.351 119.408 119.800 -0.068 0.000 2.123 444 Q HA -0.083 4.256 4.340 -0.002 0.000 0.199 444 Q C 2.164 178.106 176.000 -0.097 0.000 0.966 444 Q CA 1.264 57.019 55.803 -0.081 0.000 0.845 444 Q CB -0.022 28.683 28.738 -0.054 0.000 0.907 444 Q HN 0.414 nan 8.270 nan 0.000 0.439 445 I N 0.594 121.086 120.570 -0.130 0.000 2.264 445 I HA -0.244 3.925 4.170 -0.002 0.000 0.248 445 I C 2.201 178.245 176.117 -0.121 0.000 1.111 445 I CA 0.925 62.102 61.300 -0.205 0.000 1.382 445 I CB -0.168 37.598 38.000 -0.391 0.000 1.060 445 I HN 0.010 nan 8.210 nan 0.000 0.418 446 V N 0.763 120.680 119.914 0.004 0.000 2.548 446 V HA -0.210 3.909 4.120 -0.002 0.000 0.249 446 V C 2.618 178.755 176.094 0.072 0.000 1.055 446 V CA 2.269 64.656 62.300 0.146 0.000 1.065 446 V CB -0.868 31.098 31.823 0.238 0.000 0.681 446 V HN 0.618 nan 8.190 nan 0.000 0.462 447 T N -2.281 112.240 114.554 -0.055 0.000 2.812 447 T HA -0.152 4.197 4.350 -0.002 0.000 0.264 447 T C 1.696 176.358 174.700 -0.063 0.000 1.042 447 T CA 1.299 63.342 62.100 -0.096 0.000 1.140 447 T CB -0.295 68.468 68.868 -0.175 0.000 0.870 447 T HN 0.487 nan 8.240 nan 0.000 0.445 448 E N 0.516 120.670 120.200 -0.077 0.000 2.049 448 E HA -0.254 4.095 4.350 -0.002 0.000 0.198 448 E C 2.140 178.661 176.600 -0.133 0.000 1.007 448 E CA 1.685 58.020 56.400 -0.110 0.000 0.809 448 E CB -0.294 29.333 29.700 -0.121 0.000 0.749 448 E HN 0.720 nan 8.360 nan 0.000 0.450 449 H N -0.037 118.928 119.070 -0.175 0.000 2.319 449 H HA -0.130 4.425 4.556 -0.002 0.000 0.297 449 H C 1.987 177.231 175.328 -0.140 0.000 1.097 449 H CA 1.899 57.852 56.048 -0.158 0.000 1.285 449 H CB -0.017 29.742 29.762 -0.004 0.000 1.368 449 H HN -0.037 nan 8.280 nan 0.000 0.495 450 V N 0.618 120.559 119.914 0.046 0.000 2.490 450 V HA -0.253 3.866 4.120 -0.002 0.000 0.250 450 V C 2.190 178.221 176.094 -0.105 0.000 1.061 450 V CA 2.035 64.318 62.300 -0.028 0.000 1.064 450 V CB -0.447 31.427 31.823 0.086 0.000 0.670 450 V HN 0.563 nan 8.190 nan 0.000 0.461 451 Q N -0.889 118.837 119.800 -0.123 0.000 2.119 451 Q HA -0.157 4.182 4.340 -0.002 0.000 0.201 451 Q C 2.231 178.095 176.000 -0.226 0.000 0.972 451 Q CA 1.117 56.831 55.803 -0.149 0.000 0.847 451 Q CB -0.187 28.467 28.738 -0.139 0.000 0.903 451 Q HN 0.408 nan 8.270 nan 0.000 0.433 452 L N 0.178 121.184 121.223 -0.361 0.000 2.046 452 L HA -0.180 4.159 4.340 -0.002 0.000 0.208 452 L C 2.034 178.717 176.870 -0.312 0.000 1.077 452 L CA 1.368 55.871 54.840 -0.561 0.000 0.747 452 L CB -0.833 40.464 42.059 -1.269 0.000 0.896 452 L HN 0.231 nan 8.230 nan 0.000 0.432 453 L N -0.790 120.309 121.223 -0.207 0.000 2.079 453 L HA -0.205 4.134 4.340 -0.002 0.000 0.210 453 L C 2.587 179.396 176.870 -0.103 0.000 1.081 453 L CA 1.521 56.306 54.840 -0.092 0.000 0.752 453 L CB -1.292 40.652 42.059 -0.191 0.000 0.896 453 L HN 0.370 nan 8.230 nan 0.000 0.433 454 Q N -0.872 118.858 119.800 -0.118 0.000 2.119 454 Q HA -0.057 4.282 4.340 -0.002 0.000 0.201 454 Q C 2.435 178.374 176.000 -0.103 0.000 0.972 454 Q CA 0.989 56.737 55.803 -0.091 0.000 0.847 454 Q CB -0.719 27.974 28.738 -0.076 0.000 0.903 454 Q HN 0.364 nan 8.270 nan 0.000 0.433 455 V N 1.124 120.955 119.914 -0.138 0.000 2.469 455 V HA -0.218 3.901 4.120 -0.002 0.000 0.251 455 V C 2.203 178.199 176.094 -0.164 0.000 1.064 455 V CA 1.290 63.499 62.300 -0.152 0.000 1.066 455 V CB -0.487 31.221 31.823 -0.192 0.000 0.667 455 V HN 0.258 nan 8.190 nan 0.000 0.461 456 I N -0.758 119.707 120.570 -0.175 0.000 2.617 456 I HA -0.144 4.025 4.170 -0.002 0.000 0.256 456 I C 2.387 178.430 176.117 -0.124 0.000 1.167 456 I CA 1.085 62.253 61.300 -0.220 0.000 1.469 456 I CB -0.048 37.767 38.000 -0.308 0.000 1.098 456 I HN 0.274 nan 8.210 nan 0.000 0.436 457 K N 0.415 120.766 120.400 -0.081 0.000 2.097 457 K HA -0.141 4.177 4.320 -0.002 0.000 0.205 457 K C 1.949 178.522 176.600 -0.046 0.000 1.050 457 K CA 1.080 57.339 56.287 -0.046 0.000 0.938 457 K CB 0.028 32.508 32.500 -0.033 0.000 0.718 457 K HN 0.272 nan 8.250 nan 0.000 0.442 458 K N 0.033 120.397 120.400 -0.061 0.000 2.166 458 K HA -0.033 4.286 4.320 -0.002 0.000 0.201 458 K C 2.201 178.771 176.600 -0.050 0.000 1.052 458 K CA 1.578 57.834 56.287 -0.051 0.000 0.969 458 K CB 0.162 32.629 32.500 -0.055 0.000 0.761 458 K HN 0.236 nan 8.250 nan 0.000 0.459 459 T N -1.028 113.483 114.554 -0.071 0.000 3.051 459 T HA 0.076 4.425 4.350 -0.002 0.000 0.255 459 T C 0.661 175.336 174.700 -0.041 0.000 1.085 459 T CA 0.168 62.230 62.100 -0.064 0.000 1.109 459 T CB 0.216 69.025 68.868 -0.097 0.000 0.921 459 T HN -0.128 nan 8.240 nan 0.000 0.488 460 E N 2.233 122.408 120.200 -0.042 0.000 2.222 460 E HA 0.448 4.797 4.350 -0.002 0.000 0.267 460 E C 0.490 177.092 176.600 0.003 0.000 0.963 460 E CA -0.412 55.985 56.400 -0.006 0.000 0.837 460 E CB 1.682 31.381 29.700 -0.001 0.000 1.183 460 E HN 0.454 nan 8.360 nan 0.000 0.403 461 T N -1.723 112.842 114.554 0.018 0.000 2.889 461 T HA 0.070 4.419 4.350 -0.002 0.000 0.340 461 T C 0.389 175.105 174.700 0.026 0.000 1.145 461 T CA -0.639 61.471 62.100 0.018 0.000 0.986 461 T CB 0.079 68.958 68.868 0.018 0.000 1.461 461 T HN 0.190 nan 8.240 nan 0.000 0.541 462 D N 1.049 121.466 120.400 0.028 0.000 2.819 462 D HA -0.039 4.600 4.640 -0.002 0.000 0.236 462 D C 0.979 177.311 176.300 0.054 0.000 1.181 462 D CA 0.387 54.408 54.000 0.036 0.000 0.855 462 D CB 0.145 40.964 40.800 0.033 0.000 1.146 462 D HN 0.669 nan 8.370 nan 0.000 0.540 463 M N 1.614 121.249 119.600 0.058 0.000 2.962 463 M HA 0.070 4.549 4.480 -0.002 0.000 0.242 463 M C 0.682 177.048 176.300 0.109 0.000 1.396 463 M CA -0.019 55.334 55.300 0.087 0.000 1.287 463 M CB -0.590 32.048 32.600 0.063 0.000 1.168 463 M HN 0.182 nan 8.290 nan 0.000 0.557 464 S N 2.589 118.341 115.700 0.087 0.000 4.452 464 S HA -0.114 4.355 4.470 -0.002 0.000 0.224 464 S C -0.049 174.620 174.600 0.116 0.000 0.446 464 S CA -0.280 57.973 58.200 0.088 0.000 1.280 464 S CB -1.525 61.711 63.200 0.061 0.000 2.127 464 S HN 0.410 nan 8.310 nan 0.000 0.316 465 L N 3.459 124.769 121.223 0.143 0.000 2.453 465 L HA 0.143 4.482 4.340 -0.002 0.000 0.274 465 L C 1.715 178.682 176.870 0.162 0.000 1.270 465 L CA 0.746 55.692 54.840 0.178 0.000 0.822 465 L CB -0.183 42.002 42.059 0.209 0.000 1.091 465 L HN 0.906 nan 8.230 nan 0.000 0.546 466 H N 2.680 121.808 119.070 0.096 0.000 2.848 466 H HA 0.010 4.565 4.556 -0.002 0.000 0.341 466 H C -1.702 173.669 175.328 0.072 0.000 1.060 466 H CA -1.080 55.014 56.048 0.077 0.000 1.444 466 H CB 1.038 30.842 29.762 0.070 0.000 1.446 466 H HN 0.343 nan 8.280 nan 0.000 0.583 467 P HA -0.284 nan 4.420 nan 0.000 0.226 467 P C 1.696 178.932 177.300 -0.106 0.000 1.154 467 P CA 1.369 64.292 63.100 -0.296 0.000 0.918 467 P CB 0.105 31.538 31.700 -0.444 0.000 0.790 468 L N -2.253 118.971 121.223 0.003 0.000 2.240 468 L HA 0.005 4.344 4.340 -0.002 0.000 0.211 468 L C 2.165 179.106 176.870 0.118 0.000 1.106 468 L CA 1.453 56.371 54.840 0.131 0.000 0.793 468 L CB -0.815 41.385 42.059 0.234 0.000 0.927 468 L HN -0.109 nan 8.230 nan 0.000 0.446 469 L N -1.636 119.707 121.223 0.200 0.000 2.202 469 L HA -0.010 4.329 4.340 -0.002 0.000 0.205 469 L C 2.490 179.488 176.870 0.213 0.000 1.083 469 L CA 0.441 55.390 54.840 0.183 0.000 0.790 469 L CB -0.427 41.802 42.059 0.284 0.000 0.942 469 L HN 0.271 nan 8.230 nan 0.000 0.452 470 Q N 0.257 120.169 119.800 0.187 0.000 2.045 470 Q HA -0.292 4.046 4.340 -0.002 0.000 0.206 470 Q C 2.071 178.134 176.000 0.104 0.000 0.991 470 Q CA 1.921 57.818 55.803 0.158 0.000 0.851 470 Q CB -0.065 28.729 28.738 0.093 0.000 0.911 470 Q HN 0.466 nan 8.270 nan 0.000 0.418 471 E N 0.270 120.499 120.200 0.049 0.000 2.049 471 E HA -0.222 4.127 4.350 -0.002 0.000 0.198 471 E C 2.026 178.605 176.600 -0.035 0.000 1.007 471 E CA 1.187 57.592 56.400 0.009 0.000 0.809 471 E CB -0.133 29.564 29.700 -0.004 0.000 0.749 471 E HN 0.319 nan 8.360 nan 0.000 0.450 472 I N -0.050 120.469 120.570 -0.085 0.000 2.163 472 I HA -0.296 3.873 4.170 -0.002 0.000 0.243 472 I C 1.972 177.910 176.117 -0.298 0.000 1.085 472 I CA 1.228 62.389 61.300 -0.233 0.000 1.347 472 I CB -0.242 37.583 38.000 -0.293 0.000 1.044 472 I HN 0.191 nan 8.210 nan 0.000 0.408 473 Y N 0.805 121.104 120.300 -0.002 0.000 2.571 473 Y HA -0.002 4.548 4.550 -0.001 0.000 0.294 473 Y C 1.377 177.278 175.900 0.002 0.000 1.141 473 Y CA 0.207 58.307 58.100 0.001 0.000 1.308 473 Y CB -0.493 37.992 38.460 0.041 0.000 1.002 473 Y HN 0.033 nan 8.280 nan 0.000 0.551 474 K N 1.977 122.447 120.400 0.117 0.000 2.447 474 K HA -0.095 4.224 4.320 -0.002 0.000 0.281 474 K C -0.350 176.284 176.600 0.057 0.000 1.031 474 K CA 0.252 56.587 56.287 0.080 0.000 1.019 474 K CB 0.021 32.551 32.500 0.049 0.000 0.918 474 K HN 0.330 nan 8.250 nan 0.000 0.476 475 D N 1.999 122.444 120.400 0.075 0.000 2.704 475 D HA -0.255 4.384 4.640 -0.002 0.000 0.232 475 D C -0.264 176.091 176.300 0.093 0.000 1.183 475 D CA 0.720 54.769 54.000 0.081 0.000 0.647 475 D CB -0.762 40.078 40.800 0.066 0.000 1.013 475 D HN 0.333 nan 8.370 nan 0.000 0.415 476 L N 1.024 122.313 121.223 0.109 0.000 2.375 476 L HA 0.351 4.690 4.340 -0.002 0.000 0.268 476 L C 0.677 177.736 176.870 0.315 0.000 1.058 476 L CA -0.739 54.168 54.840 0.111 0.000 0.803 476 L CB 0.722 42.806 42.059 0.042 0.000 1.212 476 L HN 0.095 nan 8.230 nan 0.000 0.451 477 Y N 0.000 120.472 120.300 0.286 0.000 2.660 477 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 477 Y CA 0.000 58.233 58.100 0.221 0.000 1.940 477 Y CB 0.000 38.607 38.460 0.245 0.000 1.050 477 Y HN 0.000 nan 8.280 nan 0.000 0.758