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 1knu_1_B DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKTTDKSP FVIYDMNSLM DATA SEQUENCE MGEDKIKFKH ITXXXXXXKE 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 KKTEXXXXXH PLLQEIYKD 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 0.000 176.599 176.600 -0.002 0.000 1.382 207 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 207 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 208 S N 1.851 117.548 115.700 -0.005 0.000 2.387 208 S HA -0.129 4.341 4.470 0.000 0.000 0.230 208 S C 2.197 176.795 174.600 -0.003 0.000 1.035 208 S CA 1.277 59.473 58.200 -0.007 0.000 1.014 208 S CB -0.296 62.898 63.200 -0.011 0.000 0.836 208 S HN 0.486 nan 8.310 nan 0.000 0.466 209 A N 1.821 124.641 122.820 -0.001 0.000 1.972 209 A HA -0.063 4.257 4.320 0.000 0.000 0.219 209 A C 1.871 179.459 177.584 0.008 0.000 1.169 209 A CA 1.675 53.713 52.037 0.003 0.000 0.635 209 A CB -0.902 18.100 19.000 0.003 0.000 0.810 209 A HN 0.539 nan 8.150 nan 0.000 0.446 210 D N -0.127 120.276 120.400 0.006 0.000 2.144 210 D HA -0.060 4.580 4.640 0.000 0.000 0.200 210 D C 1.848 178.156 176.300 0.014 0.000 0.978 210 D CA 0.785 54.790 54.000 0.008 0.000 0.833 210 D CB -0.191 40.611 40.800 0.004 0.000 0.961 210 D HN 0.441 nan 8.370 nan 0.000 0.470 211 L N 0.205 121.435 121.223 0.012 0.000 2.093 211 L HA -0.084 4.256 4.340 0.000 0.000 0.208 211 L C 2.334 179.219 176.870 0.025 0.000 1.085 211 L CA 0.770 55.620 54.840 0.016 0.000 0.755 211 L CB -0.185 41.876 42.059 0.003 0.000 0.904 211 L HN -0.041 nan 8.230 nan 0.000 0.435 212 R N 0.230 120.741 120.500 0.018 0.000 2.090 212 R HA -0.015 4.325 4.340 0.000 0.000 0.228 212 R C 2.296 178.622 176.300 0.043 0.000 1.110 212 R CA 1.282 57.395 56.100 0.021 0.000 0.973 212 R CB -0.940 29.365 30.300 0.009 0.000 0.869 212 R HN 0.320 nan 8.270 nan 0.000 0.440 213 A N 1.318 124.163 122.820 0.043 0.000 1.902 213 A HA -0.145 4.175 4.320 0.000 0.000 0.217 213 A C 2.170 179.811 177.584 0.096 0.000 1.181 213 A CA 1.213 53.285 52.037 0.060 0.000 0.623 213 A CB -0.548 18.474 19.000 0.037 0.000 0.818 213 A HN 0.223 nan 8.150 nan 0.000 0.443 214 L N -0.258 121.012 121.223 0.079 0.000 2.083 214 L HA -0.048 4.292 4.340 0.000 0.000 0.209 214 L C 2.593 179.559 176.870 0.161 0.000 1.083 214 L CA 2.153 57.058 54.840 0.108 0.000 0.752 214 L CB -0.771 41.331 42.059 0.072 0.000 0.899 214 L HN 0.337 nan 8.230 nan 0.000 0.433 215 A N -0.648 122.245 122.820 0.121 0.000 1.898 215 A HA -0.198 4.122 4.320 0.000 0.000 0.216 215 A C 2.333 180.015 177.584 0.163 0.000 1.181 215 A CA 1.802 53.914 52.037 0.125 0.000 0.620 215 A CB -0.454 18.586 19.000 0.067 0.000 0.819 215 A HN 0.498 nan 8.150 nan 0.000 0.442 216 K N -1.249 119.241 120.400 0.150 0.000 2.057 216 K HA -0.163 4.157 4.320 0.000 0.000 0.206 216 K C 2.163 178.907 176.600 0.240 0.000 1.050 216 K CA 1.298 57.696 56.287 0.184 0.000 0.935 216 K CB -0.411 32.172 32.500 0.138 0.000 0.715 216 K HN 0.721 nan 8.250 nan 0.000 0.439 217 H N 1.479 120.628 119.070 0.131 0.000 2.290 217 H HA -0.108 4.448 4.556 0.001 0.000 0.298 217 H C 2.082 177.499 175.328 0.147 0.000 1.087 217 H CA 1.642 57.757 56.048 0.112 0.000 1.291 217 H CB -0.106 29.697 29.762 0.068 0.000 1.369 217 H HN 0.084 nan 8.280 nan 0.000 0.492 218 L N -0.192 121.133 121.223 0.171 0.000 2.042 218 L HA -0.239 4.101 4.340 0.000 0.000 0.210 218 L C 2.730 179.780 176.870 0.301 0.000 1.076 218 L CA 1.584 56.543 54.840 0.198 0.000 0.749 218 L CB -0.746 41.484 42.059 0.284 0.000 0.893 218 L HN 0.291 nan 8.230 nan 0.000 0.432 219 Y N 1.220 121.602 120.300 0.137 0.000 2.114 219 Y HA -0.297 4.253 4.550 0.000 0.000 0.284 219 Y C 2.386 178.386 175.900 0.166 0.000 1.143 219 Y CA 1.812 59.986 58.100 0.124 0.000 1.135 219 Y CB -0.350 38.146 38.460 0.061 0.000 0.980 219 Y HN 0.208 nan 8.280 nan 0.000 0.499 220 D N -0.727 119.704 120.400 0.051 0.000 2.158 220 D HA -0.216 4.424 4.640 0.000 0.000 0.197 220 D C 2.383 178.626 176.300 -0.095 0.000 0.995 220 D CA 1.715 55.674 54.000 -0.069 0.000 0.846 220 D CB -0.549 40.259 40.800 0.014 0.000 0.941 220 D HN 0.394 nan 8.370 nan 0.000 0.456 221 S N -0.860 114.801 115.700 -0.065 0.000 2.406 221 S HA -0.178 4.292 4.470 0.000 0.000 0.228 221 S C 1.994 176.695 174.600 0.168 0.000 1.020 221 S CA 0.497 58.684 58.200 -0.021 0.000 0.965 221 S CB -0.301 62.812 63.200 -0.145 0.000 0.798 221 S HN 0.355 nan 8.310 nan 0.000 0.488 222 Y N 1.620 121.994 120.300 0.124 0.000 2.163 222 Y HA -0.005 4.546 4.550 0.000 0.000 0.288 222 Y C 1.904 177.767 175.900 -0.062 0.000 1.136 222 Y CA 1.569 59.687 58.100 0.030 0.000 1.147 222 Y CB -0.266 38.192 38.460 -0.003 0.000 0.987 222 Y HN 0.224 nan 8.280 nan 0.000 0.509 223 I N 1.147 121.703 120.570 -0.023 0.000 2.567 223 I HA -0.254 3.916 4.170 0.000 0.000 0.257 223 I C 2.174 178.208 176.117 -0.138 0.000 1.184 223 I CA 1.570 62.790 61.300 -0.132 0.000 1.451 223 I CB -1.066 36.776 38.000 -0.263 0.000 1.089 223 I HN 0.342 nan 8.210 nan 0.000 0.441 224 K N -0.038 120.278 120.400 -0.140 0.000 2.323 224 K HA 0.048 4.368 4.320 0.000 0.000 0.197 224 K C 1.950 178.420 176.600 -0.216 0.000 1.043 224 K CA 0.519 56.723 56.287 -0.139 0.000 0.997 224 K CB 0.363 32.801 32.500 -0.104 0.000 0.807 224 K HN 0.042 nan 8.250 nan 0.000 0.497 225 S N -0.143 115.341 115.700 -0.361 0.000 2.492 225 S HA 0.187 4.657 4.470 0.000 0.000 0.218 225 S C -0.402 173.684 174.600 -0.856 0.000 1.016 225 S CA -0.028 57.793 58.200 -0.632 0.000 0.916 225 S CB 0.241 62.947 63.200 -0.823 0.000 0.791 225 S HN 0.104 nan 8.310 nan 0.000 0.513 226 F N 2.561 122.312 119.950 -0.332 0.000 2.359 226 F HA 0.392 4.919 4.527 0.000 0.000 0.369 226 F C -1.565 174.084 175.800 -0.253 0.000 1.084 226 F CA -2.728 55.058 58.000 -0.357 0.000 1.096 226 F CB 1.030 39.651 39.000 -0.632 0.000 1.335 226 F HN -0.061 nan 8.300 nan 0.000 0.457 227 P HA -0.199 nan 4.420 nan 0.000 0.215 227 P C 0.543 177.852 177.300 0.016 0.000 1.157 227 P CA 1.083 64.179 63.100 -0.008 0.000 0.874 227 P CB 0.643 32.344 31.700 0.001 0.000 0.790 228 L N 1.964 123.206 121.223 0.032 0.000 2.288 228 L HA 0.269 4.609 4.340 0.000 0.000 0.283 228 L C 0.384 177.271 176.870 0.027 0.000 1.072 228 L CA -0.674 54.189 54.840 0.039 0.000 0.862 228 L CB -0.294 41.795 42.059 0.051 0.000 1.245 228 L HN -0.021 nan 8.230 nan 0.000 0.432 229 T N 0.320 114.902 114.554 0.048 0.000 2.788 229 T HA 0.169 4.520 4.350 0.000 0.000 0.287 229 T C 1.086 175.856 174.700 0.117 0.000 1.007 229 T CA -0.220 61.936 62.100 0.094 0.000 1.005 229 T CB 0.852 69.813 68.868 0.154 0.000 1.012 229 T HN 0.646 nan 8.240 nan 0.000 0.530 230 K N 0.240 120.740 120.400 0.166 0.000 2.097 230 K HA -0.033 4.287 4.320 0.000 0.000 0.205 230 K C 2.419 179.091 176.600 0.121 0.000 1.050 230 K CA 1.061 57.431 56.287 0.139 0.000 0.938 230 K CB -0.785 31.806 32.500 0.153 0.000 0.718 230 K HN 0.727 nan 8.250 nan 0.000 0.442 231 A N 1.520 124.421 122.820 0.134 0.000 1.902 231 A HA -0.170 4.151 4.320 0.000 0.000 0.217 231 A C 1.900 179.538 177.584 0.090 0.000 1.181 231 A CA 1.567 53.669 52.037 0.109 0.000 0.623 231 A CB -0.287 18.788 19.000 0.125 0.000 0.818 231 A HN 0.292 nan 8.150 nan 0.000 0.443 232 K N -0.407 120.049 120.400 0.093 0.000 2.001 232 K HA -0.001 4.319 4.320 0.000 0.000 0.208 232 K C 2.405 179.051 176.600 0.077 0.000 1.048 232 K CA 1.043 57.376 56.287 0.077 0.000 0.932 232 K CB -0.380 32.163 32.500 0.072 0.000 0.715 232 K HN 0.400 nan 8.250 nan 0.000 0.437 233 A N 1.907 124.779 122.820 0.087 0.000 1.903 233 A HA -0.228 4.092 4.320 0.000 0.000 0.219 233 A C 2.038 179.677 177.584 0.092 0.000 1.191 233 A CA 1.663 53.758 52.037 0.097 0.000 0.638 233 A CB -0.451 18.612 19.000 0.104 0.000 0.823 233 A HN 0.139 nan 8.150 nan 0.000 0.451 234 R N -0.278 120.272 120.500 0.084 0.000 2.120 234 R HA -0.015 4.325 4.340 0.000 0.000 0.234 234 R C 2.323 178.654 176.300 0.052 0.000 1.123 234 R CA 1.346 57.487 56.100 0.070 0.000 0.975 234 R CB -1.568 28.770 30.300 0.063 0.000 0.866 234 R HN 0.567 nan 8.270 nan 0.000 0.446 235 A N 1.028 123.879 122.820 0.052 0.000 1.902 235 A HA -0.090 4.230 4.320 0.000 0.000 0.217 235 A C 2.300 179.903 177.584 0.031 0.000 1.181 235 A CA 1.212 53.273 52.037 0.038 0.000 0.623 235 A CB -0.457 18.568 19.000 0.042 0.000 0.818 235 A HN 0.207 nan 8.150 nan 0.000 0.443 236 I N -0.462 120.134 120.570 0.043 0.000 2.252 236 I HA -0.218 3.952 4.170 0.000 0.000 0.245 236 I C 2.240 178.361 176.117 0.008 0.000 1.102 236 I CA 0.982 62.303 61.300 0.036 0.000 1.385 236 I CB -0.320 37.720 38.000 0.066 0.000 1.064 236 I HN 0.261 nan 8.210 nan 0.000 0.414 237 L N 0.284 121.522 121.223 0.024 0.000 2.141 237 L HA -0.141 4.199 4.340 0.000 0.000 0.209 237 L C 2.546 179.389 176.870 -0.044 0.000 1.094 237 L CA 1.716 56.548 54.840 -0.014 0.000 0.763 237 L CB -0.740 41.357 42.059 0.063 0.000 0.908 237 L HN 0.421 nan 8.230 nan 0.000 0.437 238 T N -4.766 109.779 114.554 -0.015 0.000 3.044 238 T HA 0.265 4.615 4.350 0.000 0.000 0.250 238 T C 1.471 176.154 174.700 -0.028 0.000 1.081 238 T CA 0.484 62.572 62.100 -0.020 0.000 1.040 238 T CB 0.761 69.628 68.868 -0.002 0.000 0.962 238 T HN 0.409 nan 8.240 nan 0.000 0.506 239 G N 1.770 110.555 108.800 -0.025 0.000 2.175 239 G HA2 -0.268 3.692 3.960 0.000 0.000 0.244 239 G HA3 -0.268 3.692 3.960 0.000 0.000 0.244 239 G C 0.938 175.833 174.900 -0.009 0.000 0.982 239 G CA 0.237 45.323 45.100 -0.023 0.000 0.641 239 G HN 0.402 nan 8.290 nan 0.000 0.527 240 K N 0.241 120.640 120.400 -0.002 0.000 2.520 240 K HA -0.031 4.289 4.320 0.000 0.000 0.197 240 K C 0.603 177.207 176.600 0.008 0.000 1.044 240 K CA 1.403 57.692 56.287 0.004 0.000 0.938 240 K CB -0.197 32.309 32.500 0.010 0.000 0.767 240 K HN 0.459 nan 8.250 nan 0.000 0.481 241 T N 0.597 115.156 114.554 0.008 0.000 3.226 241 T HA 0.120 4.470 4.350 0.000 0.000 0.378 241 T C 0.569 175.273 174.700 0.008 0.000 1.380 241 T CA -0.304 61.803 62.100 0.012 0.000 1.396 241 T CB 1.161 70.041 68.868 0.020 0.000 1.044 241 T HN -0.035 nan 8.240 nan 0.000 0.586 242 T N 1.457 116.013 114.554 0.003 0.000 3.051 242 T HA -0.081 4.270 4.350 0.000 0.000 0.269 242 T C 1.498 176.201 174.700 0.006 0.000 1.127 242 T CA 0.832 62.932 62.100 0.000 0.000 1.107 242 T CB -0.145 68.721 68.868 -0.003 0.000 0.898 242 T HN 0.482 nan 8.240 nan 0.000 0.517 243 D N 1.527 121.933 120.400 0.010 0.000 2.205 243 D HA -0.100 4.540 4.640 0.000 0.000 0.190 243 D C 0.670 176.979 176.300 0.016 0.000 1.002 243 D CA 1.444 55.452 54.000 0.013 0.000 0.848 243 D CB -0.000 40.809 40.800 0.015 0.000 0.975 243 D HN 0.276 nan 8.370 nan 0.000 0.449 244 K N -0.263 120.150 120.400 0.021 0.000 2.575 244 K HA 0.393 4.713 4.320 0.000 0.000 0.236 244 K C -0.967 175.653 176.600 0.032 0.000 0.976 244 K CA -0.240 56.064 56.287 0.028 0.000 0.985 244 K CB 2.114 34.633 32.500 0.031 0.000 1.198 244 K HN -0.063 nan 8.250 nan 0.000 0.464 245 S N 2.917 118.634 115.700 0.027 0.000 2.603 245 S HA 0.454 4.924 4.470 0.000 0.000 0.268 245 S C -2.110 172.522 174.600 0.053 0.000 1.317 245 S CA -1.023 57.189 58.200 0.020 0.000 1.012 245 S CB 0.345 63.546 63.200 0.002 0.000 0.926 245 S HN 0.400 nan 8.310 nan 0.000 0.539 246 P HA 0.307 nan 4.420 nan 0.000 0.287 246 P C -1.201 176.197 177.300 0.163 0.000 1.270 246 P CA -0.689 62.490 63.100 0.132 0.000 0.844 246 P CB 0.539 32.335 31.700 0.159 0.000 1.068 247 F N 2.649 122.653 119.950 0.090 0.000 2.472 247 F HA 0.187 4.714 4.527 0.000 0.000 0.364 247 F C -0.214 175.685 175.800 0.166 0.000 1.090 247 F CA -0.073 57.984 58.000 0.095 0.000 1.188 247 F CB 0.419 39.451 39.000 0.054 0.000 1.105 247 F HN -0.003 nan 8.300 nan 0.000 0.536 248 V N 7.996 127.654 119.914 -0.428 0.000 2.607 248 V HA 0.213 4.334 4.120 0.000 0.000 0.289 248 V C 0.362 176.306 176.094 -0.249 0.000 1.053 248 V CA -0.516 61.711 62.300 -0.122 0.000 0.996 248 V CB 1.445 33.281 31.823 0.020 0.000 0.995 248 V HN 0.580 nan 8.190 nan 0.000 0.476 249 I N 5.234 125.812 120.570 0.013 0.000 2.502 249 I HA 0.254 4.424 4.170 0.000 0.000 0.276 249 I C 0.221 176.183 176.117 -0.258 0.000 1.057 249 I CA -0.308 60.886 61.300 -0.176 0.000 1.163 249 I CB 0.738 38.699 38.000 -0.065 0.000 1.288 249 I HN 0.841 nan 8.210 nan 0.000 0.479 250 Y N 3.034 123.171 120.300 -0.272 0.000 2.441 250 Y HA 0.293 4.843 4.550 0.000 0.000 0.288 250 Y C 0.370 176.120 175.900 -0.250 0.000 1.118 250 Y CA -0.425 57.572 58.100 -0.173 0.000 1.215 250 Y CB -0.010 38.411 38.460 -0.065 0.000 1.118 250 Y HN 0.434 nan 8.280 nan 0.000 0.547 251 D N -1.189 118.733 120.400 -0.797 0.000 2.566 251 D HA 0.170 4.810 4.640 0.000 0.000 0.254 251 D C 0.840 176.851 176.300 -0.481 0.000 1.090 251 D CA -0.896 52.869 54.000 -0.392 0.000 1.034 251 D CB 0.952 41.701 40.800 -0.085 0.000 1.434 251 D HN 0.004 nan 8.370 nan 0.000 0.509 252 M N 0.786 120.374 119.600 -0.020 0.000 2.108 252 M HA -0.185 4.296 4.480 0.000 0.000 0.257 252 M C 1.506 177.762 176.300 -0.073 0.000 1.071 252 M CA 1.995 57.330 55.300 0.059 0.000 1.093 252 M CB -0.981 31.694 32.600 0.126 0.000 1.345 252 M HN 0.647 nan 8.290 nan 0.000 0.403 253 N N -1.225 117.407 118.700 -0.114 0.000 2.084 253 N HA -0.173 4.567 4.740 0.000 0.000 0.190 253 N C 1.541 176.967 175.510 -0.139 0.000 1.030 253 N CA 1.559 54.553 53.050 -0.094 0.000 0.849 253 N CB -0.018 38.433 38.487 -0.060 0.000 1.012 253 N HN 0.547 nan 8.380 nan 0.000 0.423 254 S N 0.801 116.295 115.700 -0.344 0.000 2.382 254 S HA -0.164 4.306 4.470 0.000 0.000 0.228 254 S C 1.990 176.558 174.600 -0.053 0.000 1.027 254 S CA 0.735 58.766 58.200 -0.282 0.000 0.991 254 S CB -0.591 62.114 63.200 -0.826 0.000 0.823 254 S HN 0.336 nan 8.310 nan 0.000 0.469 255 L N 1.245 122.359 121.223 -0.181 0.000 2.012 255 L HA 0.060 4.400 4.340 0.000 0.000 0.210 255 L C 2.583 179.493 176.870 0.067 0.000 1.073 255 L CA 2.086 56.909 54.840 -0.028 0.000 0.748 255 L CB -0.627 41.411 42.059 -0.036 0.000 0.891 255 L HN 0.403 nan 8.230 nan 0.000 0.431 256 M N -1.309 118.306 119.600 0.026 0.000 2.108 256 M HA -0.285 4.195 4.480 0.000 0.000 0.261 256 M C 2.336 178.650 176.300 0.024 0.000 1.066 256 M CA 2.471 57.791 55.300 0.032 0.000 1.107 256 M CB -0.120 32.490 32.600 0.016 0.000 1.356 256 M HN 0.535 nan 8.290 nan 0.000 0.406 257 M N -0.699 118.921 119.600 0.034 0.000 2.156 257 M HA -0.049 4.431 4.480 0.000 0.000 0.264 257 M C 1.864 178.074 176.300 -0.150 0.000 1.067 257 M CA 1.947 57.250 55.300 0.006 0.000 1.131 257 M CB -0.457 32.221 32.600 0.129 0.000 1.368 257 M HN 0.360 nan 8.290 nan 0.000 0.416 258 G N -0.257 108.491 108.800 -0.087 0.000 2.432 258 G HA2 -0.251 3.709 3.960 0.000 0.000 0.219 258 G HA3 -0.251 3.709 3.960 0.000 0.000 0.219 258 G C 1.291 176.094 174.900 -0.163 0.000 1.135 258 G CA 0.950 45.853 45.100 -0.329 0.000 0.767 258 G HN 0.657 nan 8.290 nan 0.000 0.550 259 E N 0.118 120.376 120.200 0.097 0.000 2.338 259 E HA -0.091 4.259 4.350 0.000 0.000 0.197 259 E C 1.250 177.824 176.600 -0.044 0.000 1.007 259 E CA 1.031 57.549 56.400 0.197 0.000 0.849 259 E CB 0.138 29.943 29.700 0.174 0.000 0.774 259 E HN 0.341 nan 8.360 nan 0.000 0.506 260 D N -0.384 119.934 120.400 -0.138 0.000 2.338 260 D HA -0.041 4.600 4.640 0.000 0.000 0.224 260 D C 1.637 177.788 176.300 -0.248 0.000 0.967 260 D CA 0.410 54.316 54.000 -0.157 0.000 0.896 260 D CB 0.084 40.816 40.800 -0.112 0.000 1.028 260 D HN -0.010 nan 8.370 nan 0.000 0.493 261 K N 0.819 120.995 120.400 -0.375 0.000 1.967 261 K HA 0.038 4.359 4.320 0.000 0.000 0.212 261 K C 1.147 177.480 176.600 -0.445 0.000 1.044 261 K CA 0.508 56.532 56.287 -0.438 0.000 0.942 261 K CB -0.464 31.593 32.500 -0.737 0.000 0.726 261 K HN 0.194 nan 8.250 nan 0.000 0.440 262 I N 3.504 123.691 120.570 -0.639 0.000 2.529 262 I HA -0.060 4.110 4.170 0.000 0.000 0.284 262 I C 1.858 177.523 176.117 -0.753 0.000 1.082 262 I CA -0.354 60.491 61.300 -0.758 0.000 1.406 262 I CB 0.947 38.224 38.000 -1.205 0.000 1.405 262 I HN 0.212 nan 8.210 nan 0.000 0.548 263 K N 7.003 127.116 120.400 -0.478 0.000 2.026 263 K HA -0.114 4.206 4.320 0.000 0.000 0.208 263 K C 0.359 176.834 176.600 -0.209 0.000 1.048 263 K CA 1.072 57.187 56.287 -0.286 0.000 0.929 263 K CB -0.397 32.004 32.500 -0.164 0.000 0.713 263 K HN 0.603 nan 8.250 nan 0.000 0.439 264 F N 1.699 121.539 119.950 -0.185 0.000 2.111 264 F HA -0.183 4.345 4.527 0.000 0.000 0.433 264 F C 0.620 176.172 175.800 -0.413 0.000 1.193 264 F CA 0.237 58.048 58.000 -0.315 0.000 1.413 264 F CB -0.455 38.291 39.000 -0.424 0.000 2.218 264 F HN 0.191 nan 8.300 nan 0.000 0.736 265 K N 1.989 122.256 120.400 -0.223 0.000 2.458 265 K HA -0.021 4.299 4.320 0.000 0.000 0.194 265 K C 0.793 177.107 176.600 -0.477 0.000 1.024 265 K CA 0.954 57.059 56.287 -0.304 0.000 1.108 265 K CB -0.131 32.249 32.500 -0.200 0.000 0.846 265 K HN 0.814 nan 8.250 nan 0.000 0.518 266 H N -0.709 118.081 119.070 -0.467 0.000 2.594 266 H HA 0.331 4.887 4.556 0.000 0.000 0.279 266 H C 0.122 175.376 175.328 -0.123 0.000 1.042 266 H CA -0.640 55.182 56.048 -0.377 0.000 1.177 266 H CB -0.231 29.263 29.762 -0.447 0.000 1.524 266 H HN -0.000 nan 8.280 nan 0.000 0.537 267 I N 1.215 121.636 120.570 -0.250 0.000 2.440 267 I HA 0.207 4.378 4.170 0.000 0.000 0.294 267 I C 0.398 176.510 176.117 -0.009 0.000 0.995 267 I CA -0.802 60.448 61.300 -0.082 0.000 1.306 267 I CB 1.681 39.596 38.000 -0.143 0.000 1.407 267 I HN 0.109 nan 8.210 nan 0.000 0.501 276 E N 3.207 123.393 120.200 -0.024 0.000 2.491 276 E HA -0.041 4.309 4.350 0.000 0.000 0.250 276 E C 1.131 177.693 176.600 -0.062 0.000 1.061 276 E CA 0.385 56.764 56.400 -0.034 0.000 0.942 276 E CB 1.297 30.976 29.700 -0.034 0.000 0.957 276 E HN 0.199 nan 8.360 nan 0.000 0.480 277 V N 6.273 126.160 119.914 -0.044 0.000 2.218 277 V HA -0.416 3.704 4.120 0.000 0.000 0.251 277 V C 2.052 178.056 176.094 -0.149 0.000 1.057 277 V CA 3.157 65.427 62.300 -0.049 0.000 1.022 277 V CB -0.766 31.063 31.823 0.009 0.000 0.645 277 V HN 0.872 nan 8.190 nan 0.000 0.451 278 A N -0.345 122.344 122.820 -0.219 0.000 1.985 278 A HA -0.285 4.035 4.320 0.000 0.000 0.223 278 A C 2.099 179.210 177.584 -0.788 0.000 1.189 278 A CA 2.796 54.557 52.037 -0.461 0.000 0.658 278 A CB -0.852 17.904 19.000 -0.407 0.000 0.820 278 A HN 0.749 nan 8.150 nan 0.000 0.464 279 I N -1.917 118.296 120.570 -0.595 0.000 2.233 279 I HA -0.171 4.000 4.170 0.000 0.000 0.243 279 I C 2.637 178.616 176.117 -0.229 0.000 1.093 279 I CA 1.437 62.448 61.300 -0.481 0.000 1.380 279 I CB -0.383 37.488 38.000 -0.214 0.000 1.067 279 I HN 0.297 nan 8.210 nan 0.000 0.413 280 R N 1.337 121.741 120.500 -0.159 0.000 2.103 280 R HA -0.178 4.162 4.340 0.000 0.000 0.242 280 R C 2.307 178.496 176.300 -0.186 0.000 1.142 280 R CA 1.668 57.713 56.100 -0.091 0.000 0.960 280 R CB -0.243 30.043 30.300 -0.023 0.000 0.858 280 R HN 0.328 nan 8.270 nan 0.000 0.439 281 I N -0.372 120.083 120.570 -0.191 0.000 2.252 281 I HA -0.271 3.900 4.170 0.000 0.000 0.245 281 I C 2.059 178.043 176.117 -0.221 0.000 1.102 281 I CA 1.049 62.231 61.300 -0.197 0.000 1.385 281 I CB -0.295 37.635 38.000 -0.118 0.000 1.064 281 I HN 0.189 nan 8.210 nan 0.000 0.414 282 F N 1.482 121.199 119.950 -0.388 0.000 2.102 282 F HA -0.262 4.265 4.527 0.000 0.000 0.298 282 F C 2.677 178.292 175.800 -0.307 0.000 1.105 282 F CA 1.754 59.531 58.000 -0.372 0.000 1.239 282 F CB -0.333 38.381 39.000 -0.476 0.000 0.991 282 F HN 0.001 nan 8.300 nan 0.000 0.474 283 Q N -0.089 119.615 119.800 -0.159 0.000 2.291 283 Q HA -0.126 4.214 4.340 0.000 0.000 0.206 283 Q C 2.244 177.987 176.000 -0.427 0.000 0.976 283 Q CA 1.277 56.936 55.803 -0.239 0.000 0.875 283 Q CB -0.511 28.200 28.738 -0.045 0.000 0.927 283 Q HN 0.580 nan 8.270 nan 0.000 0.450 284 G N -0.046 108.381 108.800 -0.622 0.000 2.394 284 G HA2 -0.265 3.695 3.960 0.000 0.000 0.215 284 G HA3 -0.265 3.695 3.960 0.000 0.000 0.215 284 G C 1.503 176.196 174.900 -0.345 0.000 1.165 284 G CA 0.672 45.294 45.100 -0.797 0.000 0.784 284 G HN 0.487 nan 8.290 nan 0.000 0.535 285 C N 0.023 119.124 119.300 -0.332 0.000 2.422 285 C HA -0.008 4.453 4.460 0.000 0.000 0.279 285 C C 2.921 177.757 174.990 -0.258 0.000 1.305 285 C CA 1.294 60.190 59.018 -0.204 0.000 1.757 285 C CB -0.686 26.991 27.740 -0.104 0.000 1.962 285 C HN 0.406 nan 8.230 nan 0.000 0.499 286 Q N -0.499 119.019 119.800 -0.471 0.000 2.083 286 Q HA -0.096 4.244 4.340 0.000 0.000 0.198 286 Q C 1.953 177.722 176.000 -0.386 0.000 0.969 286 Q CA 1.459 56.949 55.803 -0.523 0.000 0.838 286 Q CB -0.888 27.346 28.738 -0.839 0.000 0.900 286 Q HN 0.825 nan 8.270 nan 0.000 0.436 287 F N 2.134 121.827 119.950 -0.427 0.000 2.126 287 F HA -0.253 4.274 4.527 0.001 0.000 0.299 287 F C 2.422 178.205 175.800 -0.029 0.000 1.096 287 F CA 1.737 59.684 58.000 -0.087 0.000 1.255 287 F CB -0.040 38.980 39.000 0.033 0.000 0.997 287 F HN -0.012 nan 8.300 nan 0.000 0.479 288 R N 0.705 121.319 120.500 0.190 0.000 2.092 288 R HA -0.091 4.249 4.340 0.000 0.000 0.231 288 R C 2.167 178.428 176.300 -0.065 0.000 1.119 288 R CA 1.991 58.153 56.100 0.103 0.000 0.970 288 R CB -1.203 29.164 30.300 0.113 0.000 0.864 288 R HN 0.297 nan 8.270 nan 0.000 0.440 289 S N -0.329 115.303 115.700 -0.114 0.000 2.370 289 S HA -0.105 4.365 4.470 0.000 0.000 0.226 289 S C 1.909 176.408 174.600 -0.169 0.000 1.033 289 S CA 1.420 59.519 58.200 -0.168 0.000 1.011 289 S CB -0.333 62.751 63.200 -0.193 0.000 0.852 289 S HN 0.175 nan 8.310 nan 0.000 0.457 290 V N 1.855 121.677 119.914 -0.153 0.000 2.407 290 V HA -0.190 3.931 4.120 0.000 0.000 0.248 290 V C 2.326 178.317 176.094 -0.172 0.000 1.055 290 V CA 1.646 63.866 62.300 -0.133 0.000 1.049 290 V CB -0.623 31.158 31.823 -0.069 0.000 0.662 290 V HN 0.499 nan 8.190 nan 0.000 0.455 291 E N 0.123 120.193 120.200 -0.217 0.000 2.072 291 E HA -0.137 4.213 4.350 0.000 0.000 0.190 291 E C 2.369 178.911 176.600 -0.095 0.000 0.982 291 E CA 1.154 57.453 56.400 -0.170 0.000 0.803 291 E CB -0.306 29.305 29.700 -0.148 0.000 0.755 291 E HN 0.591 nan 8.360 nan 0.000 0.453 292 A N 1.035 123.803 122.820 -0.086 0.000 1.978 292 A HA -0.150 4.170 4.320 0.000 0.000 0.220 292 A C 2.450 180.003 177.584 -0.052 0.000 1.170 292 A CA 1.102 53.109 52.037 -0.050 0.000 0.636 292 A CB -0.584 18.353 19.000 -0.104 0.000 0.810 292 A HN 0.115 nan 8.150 nan 0.000 0.448 293 V N -0.135 119.716 119.914 -0.105 0.000 2.515 293 V HA -0.225 3.896 4.120 0.000 0.000 0.250 293 V C 2.644 178.696 176.094 -0.069 0.000 1.058 293 V CA 1.898 64.138 62.300 -0.101 0.000 1.064 293 V CB -0.626 31.121 31.823 -0.127 0.000 0.675 293 V HN 0.534 nan 8.190 nan 0.000 0.461 294 Q N -0.174 119.581 119.800 -0.075 0.000 2.123 294 Q HA -0.128 4.212 4.340 0.000 0.000 0.199 294 Q C 2.221 178.169 176.000 -0.087 0.000 0.966 294 Q CA 1.229 56.987 55.803 -0.075 0.000 0.845 294 Q CB -0.140 28.549 28.738 -0.082 0.000 0.907 294 Q HN 0.731 nan 8.270 nan 0.000 0.439 295 E N 0.414 120.565 120.200 -0.082 0.000 2.047 295 E HA -0.113 4.237 4.350 0.000 0.000 0.191 295 E C 2.128 178.616 176.600 -0.187 0.000 0.987 295 E CA 0.764 57.055 56.400 -0.182 0.000 0.799 295 E CB -0.132 29.510 29.700 -0.096 0.000 0.752 295 E HN 0.295 nan 8.360 nan 0.000 0.449 296 I N 1.205 121.817 120.570 0.070 0.000 2.226 296 I HA -0.251 3.919 4.170 0.000 0.000 0.245 296 I C 2.422 178.561 176.117 0.037 0.000 1.100 296 I CA 1.117 62.522 61.300 0.175 0.000 1.374 296 I CB -0.396 37.673 38.000 0.115 0.000 1.057 296 I HN 0.089 nan 8.210 nan 0.000 0.413 297 T N -0.153 114.381 114.554 -0.032 0.000 2.788 297 T HA -0.232 4.118 4.350 0.000 0.000 0.268 297 T C 1.824 176.469 174.700 -0.092 0.000 1.044 297 T CA 1.592 63.655 62.100 -0.061 0.000 1.139 297 T CB -0.203 68.641 68.868 -0.040 0.000 0.867 297 T HN 0.466 nan 8.240 nan 0.000 0.454 298 E N -0.391 119.747 120.200 -0.103 0.000 2.107 298 E HA -0.146 4.204 4.350 0.000 0.000 0.191 298 E C 1.987 178.511 176.600 -0.128 0.000 0.982 298 E CA 0.688 57.017 56.400 -0.118 0.000 0.809 298 E CB -0.196 29.416 29.700 -0.147 0.000 0.756 298 E HN 0.596 nan 8.360 nan 0.000 0.459 299 Y N 0.984 121.122 120.300 -0.269 0.000 2.145 299 Y HA -0.173 4.377 4.550 0.001 0.000 0.286 299 Y C 2.115 177.904 175.900 -0.185 0.000 1.145 299 Y CA 1.740 59.708 58.100 -0.220 0.000 1.148 299 Y CB -0.685 37.675 38.460 -0.167 0.000 0.981 299 Y HN 0.141 nan 8.280 nan 0.000 0.507 300 A N 0.353 122.988 122.820 -0.307 0.000 1.892 300 A HA -0.293 4.028 4.320 0.000 0.000 0.218 300 A C 2.179 179.331 177.584 -0.719 0.000 1.188 300 A CA 2.243 53.868 52.037 -0.687 0.000 0.631 300 A CB -0.808 17.630 19.000 -0.936 0.000 0.822 300 A HN 0.433 nan 8.150 nan 0.000 0.447 301 K N 0.366 120.526 120.400 -0.399 0.000 2.173 301 K HA -0.149 4.171 4.320 0.000 0.000 0.207 301 K C 2.149 178.715 176.600 -0.057 0.000 1.046 301 K CA 1.666 57.906 56.287 -0.078 0.000 0.929 301 K CB -0.273 32.215 32.500 -0.020 0.000 0.720 301 K HN 0.670 nan 8.250 nan 0.000 0.453 302 S N -0.462 115.134 115.700 -0.173 0.000 2.558 302 S HA 0.102 4.572 4.470 0.000 0.000 0.217 302 S C 0.578 175.164 174.600 -0.023 0.000 0.975 302 S CA -0.351 57.798 58.200 -0.084 0.000 0.912 302 S CB -0.293 62.807 63.200 -0.166 0.000 0.776 302 S HN 0.147 nan 8.310 nan 0.000 0.526 303 I N 3.286 123.763 120.570 -0.154 0.000 2.517 303 I HA 0.227 4.397 4.170 0.000 0.000 0.285 303 I C -2.423 173.732 176.117 0.062 0.000 1.106 303 I CA -2.301 58.962 61.300 -0.062 0.000 1.402 303 I CB 0.440 38.370 38.000 -0.117 0.000 1.399 303 I HN 0.013 nan 8.210 nan 0.000 0.535 304 P HA -0.005 nan 4.420 nan 0.000 0.258 304 P C 0.838 178.169 177.300 0.053 0.000 1.187 304 P CA 0.821 63.930 63.100 0.015 0.000 0.767 304 P CB 0.427 32.096 31.700 -0.051 0.000 0.770 305 G N 2.834 111.671 108.800 0.062 0.000 2.307 305 G HA2 -0.345 3.616 3.960 0.000 0.000 0.210 305 G HA3 -0.345 3.616 3.960 0.000 0.000 0.210 305 G C 0.845 175.791 174.900 0.076 0.000 1.005 305 G CA 0.057 45.190 45.100 0.056 0.000 0.634 305 G HN 0.454 nan 8.290 nan 0.000 0.496 306 F N 2.458 122.400 119.950 -0.013 0.000 2.025 306 F HA -0.115 4.412 4.527 0.000 0.000 0.297 306 F C 2.898 178.693 175.800 -0.009 0.000 1.132 306 F CA 3.782 61.776 58.000 -0.010 0.000 1.191 306 F CB -0.466 38.522 39.000 -0.020 0.000 0.963 306 F HN 0.527 nan 8.300 nan 0.000 0.481 307 V N -1.382 118.608 119.914 0.127 0.000 2.867 307 V HA -0.236 3.884 4.120 0.000 0.000 0.260 307 V C 1.348 177.405 176.094 -0.061 0.000 1.099 307 V CA 2.303 64.616 62.300 0.021 0.000 1.122 307 V CB -1.442 30.436 31.823 0.091 0.000 0.708 307 V HN 0.462 nan 8.190 nan 0.000 0.490 308 N N 0.165 118.831 118.700 -0.057 0.000 2.422 308 N HA 0.286 5.026 4.740 0.000 0.000 0.181 308 N C 0.441 175.895 175.510 -0.093 0.000 1.080 308 N CA -0.029 52.986 53.050 -0.058 0.000 0.893 308 N CB -0.069 38.401 38.487 -0.030 0.000 0.973 308 N HN 0.466 nan 8.380 nan 0.000 0.456 309 L N 0.551 121.676 121.223 -0.164 0.000 2.472 309 L HA 0.095 4.436 4.340 0.000 0.000 0.260 309 L C 0.528 177.303 176.870 -0.159 0.000 1.209 309 L CA -0.508 54.227 54.840 -0.175 0.000 0.817 309 L CB 0.270 42.167 42.059 -0.271 0.000 1.106 309 L HN 0.101 nan 8.230 nan 0.000 0.479 310 D N -0.088 120.241 120.400 -0.119 0.000 2.525 310 D HA -0.026 4.615 4.640 0.000 0.000 0.235 310 D C 1.080 177.313 176.300 -0.112 0.000 1.137 310 D CA 0.184 54.129 54.000 -0.091 0.000 0.868 310 D CB 0.776 41.537 40.800 -0.065 0.000 1.180 310 D HN 0.340 nan 8.370 nan 0.000 0.465 311 L N 3.334 124.507 121.223 -0.082 0.000 2.012 311 L HA -0.217 4.124 4.340 0.000 0.000 0.210 311 L C 2.079 178.914 176.870 -0.059 0.000 1.073 311 L CA 0.992 55.787 54.840 -0.075 0.000 0.748 311 L CB -0.525 41.509 42.059 -0.042 0.000 0.891 311 L HN 0.601 nan 8.230 nan 0.000 0.431 312 N N -0.019 118.658 118.700 -0.038 0.000 2.149 312 N HA -0.204 4.536 4.740 0.000 0.000 0.188 312 N C 1.357 176.858 175.510 -0.014 0.000 1.019 312 N CA 1.624 54.665 53.050 -0.015 0.000 0.857 312 N CB -0.354 38.129 38.487 -0.007 0.000 0.997 312 N HN 0.388 nan 8.380 nan 0.000 0.426 313 D N 1.178 121.550 120.400 -0.046 0.000 2.178 313 D HA -0.088 4.552 4.640 0.000 0.000 0.202 313 D C 2.027 178.285 176.300 -0.070 0.000 0.974 313 D CA 0.712 54.683 54.000 -0.048 0.000 0.841 313 D CB -0.157 40.597 40.800 -0.076 0.000 0.953 313 D HN 0.395 nan 8.370 nan 0.000 0.478 314 Q N 0.226 119.926 119.800 -0.166 0.000 2.020 314 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 314 Q C 2.407 178.455 176.000 0.079 0.000 0.982 314 Q CA 1.001 56.669 55.803 -0.226 0.000 0.838 314 Q CB -0.077 28.463 28.738 -0.330 0.000 0.899 314 Q HN 0.144 nan 8.270 nan 0.000 0.423 315 V N 0.644 120.589 119.914 0.051 0.000 2.287 315 V HA -0.288 3.833 4.120 0.000 0.000 0.248 315 V C 2.244 178.399 176.094 0.101 0.000 1.053 315 V CA 2.229 64.575 62.300 0.077 0.000 1.027 315 V CB -0.885 30.963 31.823 0.042 0.000 0.646 315 V HN 0.456 nan 8.190 nan 0.000 0.447 316 T N 0.437 115.058 114.554 0.112 0.000 2.708 316 T HA -0.146 4.204 4.350 0.000 0.000 0.266 316 T C 1.876 176.733 174.700 0.261 0.000 1.037 316 T CA 1.656 63.876 62.100 0.200 0.000 1.146 316 T CB -0.324 68.641 68.868 0.161 0.000 0.865 316 T HN 0.308 nan 8.240 nan 0.000 0.435 317 L N 0.331 121.674 121.223 0.199 0.000 2.046 317 L HA -0.070 4.270 4.340 0.000 0.000 0.208 317 L C 2.501 179.501 176.870 0.216 0.000 1.077 317 L CA 1.161 56.135 54.840 0.223 0.000 0.747 317 L CB -0.636 41.579 42.059 0.260 0.000 0.896 317 L HN 0.266 nan 8.230 nan 0.000 0.432 318 L N -0.210 121.135 121.223 0.204 0.000 2.027 318 L HA -0.212 4.128 4.340 0.000 0.000 0.206 318 L C 2.731 179.627 176.870 0.044 0.000 1.074 318 L CA 1.236 56.146 54.840 0.117 0.000 0.745 318 L CB -0.511 41.617 42.059 0.116 0.000 0.898 318 L HN 0.248 nan 8.230 nan 0.000 0.433 319 K N 0.078 120.486 120.400 0.014 0.000 2.044 319 K HA -0.244 4.076 4.320 0.000 0.000 0.210 319 K C 1.901 178.367 176.600 -0.224 0.000 1.049 319 K CA 2.024 58.227 56.287 -0.140 0.000 0.927 319 K CB -0.232 32.127 32.500 -0.236 0.000 0.713 319 K HN 0.229 nan 8.250 nan 0.000 0.443 320 Y N -1.166 119.173 120.300 0.064 0.000 2.511 320 Y HA 0.162 4.713 4.550 0.000 0.000 0.279 320 Y C 2.004 177.934 175.900 0.051 0.000 1.157 320 Y CA 0.480 58.617 58.100 0.062 0.000 1.300 320 Y CB 0.722 39.205 38.460 0.037 0.000 1.052 320 Y HN 0.226 nan 8.280 nan 0.000 0.529 321 G N -0.853 108.027 108.800 0.133 0.000 2.939 321 G HA2 -0.008 3.952 3.960 0.000 0.000 0.216 321 G HA3 -0.008 3.952 3.960 0.000 0.000 0.216 321 G C 1.510 176.401 174.900 -0.016 0.000 1.125 321 G CA 0.640 45.778 45.100 0.064 0.000 0.766 321 G HN 0.268 nan 8.290 nan 0.000 0.541 322 V N -1.215 118.666 119.914 -0.054 0.000 2.407 322 V HA -0.167 3.953 4.120 0.000 0.000 0.248 322 V C 2.245 178.161 176.094 -0.298 0.000 1.055 322 V CA 2.169 64.365 62.300 -0.175 0.000 1.049 322 V CB -1.190 30.499 31.823 -0.224 0.000 0.662 322 V HN 0.332 nan 8.190 nan 0.000 0.455 323 H N 0.903 119.834 119.070 -0.231 0.000 2.293 323 H HA -0.070 4.486 4.556 0.000 0.000 0.300 323 H C 2.443 177.540 175.328 -0.386 0.000 1.082 323 H CA 2.275 58.104 56.048 -0.365 0.000 1.308 323 H CB -0.191 29.475 29.762 -0.161 0.000 1.375 323 H HN 0.501 nan 8.280 nan 0.000 0.495 324 E N 0.214 120.378 120.200 -0.060 0.000 2.070 324 E HA -0.179 4.171 4.350 0.000 0.000 0.197 324 E C 2.105 178.593 176.600 -0.187 0.000 1.004 324 E CA 1.411 57.752 56.400 -0.098 0.000 0.805 324 E CB -0.094 29.558 29.700 -0.079 0.000 0.744 324 E HN 0.448 nan 8.360 nan 0.000 0.451 325 I N 0.582 121.031 120.570 -0.202 0.000 2.252 325 I HA -0.255 3.916 4.170 0.000 0.000 0.245 325 I C 2.276 178.226 176.117 -0.279 0.000 1.102 325 I CA 0.820 61.994 61.300 -0.210 0.000 1.385 325 I CB -0.190 37.715 38.000 -0.159 0.000 1.064 325 I HN 0.129 nan 8.210 nan 0.000 0.414 326 I N 0.009 120.334 120.570 -0.408 0.000 2.127 326 I HA -0.351 3.820 4.170 0.000 0.000 0.241 326 I C 2.451 178.293 176.117 -0.459 0.000 1.075 326 I CA 1.828 62.822 61.300 -0.510 0.000 1.334 326 I CB -0.476 37.060 38.000 -0.773 0.000 1.040 326 I HN 0.159 nan 8.210 nan 0.000 0.405 327 Y N 0.501 120.680 120.300 -0.201 0.000 2.352 327 Y HA -0.174 4.376 4.550 0.000 0.000 0.292 327 Y C 2.810 178.621 175.900 -0.148 0.000 1.136 327 Y CA 1.047 59.023 58.100 -0.208 0.000 1.227 327 Y CB -1.562 36.717 38.460 -0.302 0.000 0.991 327 Y HN 0.144 nan 8.280 nan 0.000 0.545 328 T N -0.147 114.361 114.554 -0.078 0.000 2.737 328 T HA -0.157 4.193 4.350 0.000 0.000 0.265 328 T C 1.923 176.601 174.700 -0.037 0.000 1.038 328 T CA 1.527 63.574 62.100 -0.089 0.000 1.144 328 T CB -0.269 68.562 68.868 -0.061 0.000 0.866 328 T HN 0.286 nan 8.240 nan 0.000 0.434 329 M N 0.282 119.832 119.600 -0.083 0.000 2.419 329 M HA 0.105 4.585 4.480 0.000 0.000 0.264 329 M C 2.100 178.375 176.300 -0.041 0.000 1.082 329 M CA 0.666 55.915 55.300 -0.084 0.000 1.119 329 M CB -0.323 32.122 32.600 -0.258 0.000 1.398 329 M HN 0.139 nan 8.290 nan 0.000 0.453 330 L N 0.957 122.157 121.223 -0.038 0.000 2.131 330 L HA -0.049 4.291 4.340 0.000 0.000 0.210 330 L C 2.582 179.465 176.870 0.023 0.000 1.092 330 L CA 1.708 56.540 54.840 -0.014 0.000 0.759 330 L CB -0.680 41.382 42.059 0.006 0.000 0.903 330 L HN 0.215 nan 8.230 nan 0.000 0.435 331 A N -1.681 121.183 122.820 0.073 0.000 1.940 331 A HA -0.221 4.099 4.320 0.000 0.000 0.219 331 A C 2.436 180.100 177.584 0.133 0.000 1.176 331 A CA 1.967 54.074 52.037 0.117 0.000 0.631 331 A CB -0.896 18.216 19.000 0.186 0.000 0.814 331 A HN 0.488 nan 8.150 nan 0.000 0.446 332 S N -0.467 115.311 115.700 0.130 0.000 2.400 332 S HA -0.041 4.429 4.470 0.000 0.000 0.232 332 S C 1.354 176.020 174.600 0.109 0.000 1.025 332 S CA 1.233 59.508 58.200 0.125 0.000 0.993 332 S CB -0.304 62.961 63.200 0.108 0.000 0.808 332 S HN 0.544 nan 8.310 nan 0.000 0.478 333 L N 0.256 121.533 121.223 0.091 0.000 2.653 333 L HA 0.330 4.671 4.340 0.000 0.000 0.231 333 L C 0.075 177.031 176.870 0.143 0.000 1.153 333 L CA 0.081 54.987 54.840 0.111 0.000 0.933 333 L CB -0.352 41.755 42.059 0.081 0.000 1.175 333 L HN 0.246 nan 8.230 nan 0.000 0.473 334 M N 0.334 120.017 119.600 0.139 0.000 2.644 334 M HA 0.402 4.882 4.480 0.000 0.000 0.304 334 M C -0.887 175.557 176.300 0.240 0.000 1.215 334 M CA -0.626 54.789 55.300 0.193 0.000 0.871 334 M CB 2.398 35.045 32.600 0.078 0.000 1.740 334 M HN 0.026 nan 8.290 nan 0.000 0.464 335 N N -0.382 118.516 118.700 0.329 0.000 2.853 335 N HA 0.318 5.059 4.740 0.000 0.000 0.258 335 N C -0.472 175.218 175.510 0.299 0.000 1.444 335 N CA -1.102 52.107 53.050 0.266 0.000 0.837 335 N CB 0.558 39.182 38.487 0.229 0.000 1.489 335 N HN 0.631 nan 8.380 nan 0.000 0.529 336 K N -1.374 119.140 120.400 0.190 0.000 2.360 336 K HA -0.084 4.236 4.320 0.000 0.000 0.201 336 K C -0.360 176.252 176.600 0.019 0.000 1.046 336 K CA 1.582 57.938 56.287 0.115 0.000 0.940 336 K CB -0.225 32.314 32.500 0.066 0.000 0.748 336 K HN 0.450 nan 8.250 nan 0.000 0.465 337 D N 0.375 120.848 120.400 0.122 0.000 2.367 337 D HA 0.141 4.781 4.640 0.000 0.000 0.207 337 D C 0.831 177.190 176.300 0.098 0.000 1.034 337 D CA 0.838 54.905 54.000 0.111 0.000 0.861 337 D CB 1.030 41.960 40.800 0.216 0.000 0.943 337 D HN 0.446 nan 8.370 nan 0.000 0.515 338 G N -0.284 108.617 108.800 0.168 0.000 2.320 338 G HA2 0.346 4.306 3.960 0.000 0.000 0.296 338 G HA3 0.346 4.306 3.960 0.000 0.000 0.296 338 G C -2.096 172.838 174.900 0.057 0.000 1.306 338 G CA -0.406 44.612 45.100 -0.137 0.000 0.836 338 G HN 0.036 nan 8.290 nan 0.000 0.517 339 V N 0.192 119.977 119.914 -0.216 0.000 2.680 339 V HA 0.761 4.881 4.120 0.000 0.000 0.309 339 V C -0.224 175.790 176.094 -0.134 0.000 1.052 339 V CA -0.953 61.311 62.300 -0.060 0.000 0.908 339 V CB 1.519 33.321 31.823 -0.035 0.000 1.001 339 V HN 0.770 nan 8.190 nan 0.000 0.431 340 L N 6.430 127.728 121.223 0.125 0.000 2.397 340 L HA 0.486 4.826 4.340 0.000 0.000 0.271 340 L C -0.101 176.862 176.870 0.155 0.000 1.148 340 L CA -0.057 54.923 54.840 0.234 0.000 0.825 340 L CB 1.224 43.435 42.059 0.254 0.000 1.117 340 L HN 0.738 nan 8.230 nan 0.000 0.456 341 I N -0.682 120.004 120.570 0.193 0.000 3.239 341 I HA 0.528 4.698 4.170 0.000 0.000 0.314 341 I C 0.338 176.595 176.117 0.232 0.000 1.126 341 I CA -0.938 60.476 61.300 0.191 0.000 0.973 341 I CB 1.685 39.802 38.000 0.195 0.000 1.252 341 I HN 0.612 nan 8.210 nan 0.000 0.463 342 S N 0.255 116.108 115.700 0.255 0.000 3.292 342 S HA -0.254 4.216 4.470 0.000 0.000 0.360 342 S C 0.416 175.122 174.600 0.176 0.000 0.930 342 S CA 1.219 59.577 58.200 0.263 0.000 1.317 342 S CB -2.215 61.211 63.200 0.375 0.000 0.920 342 S HN 1.112 nan 8.310 nan 0.000 0.540 343 E N -0.688 119.602 120.200 0.149 0.000 3.065 343 E HA -0.259 4.091 4.350 0.000 0.000 0.277 343 E C 1.153 177.819 176.600 0.109 0.000 1.008 343 E CA 1.347 57.815 56.400 0.114 0.000 0.864 343 E CB -1.890 27.868 29.700 0.096 0.000 1.439 343 E HN 2.227 nan 8.360 nan 0.000 0.445 344 G N -0.608 108.273 108.800 0.136 0.000 2.194 344 G HA2 -0.384 3.576 3.960 0.000 0.000 0.236 344 G HA3 -0.384 3.576 3.960 0.000 0.000 0.236 344 G C 0.668 175.657 174.900 0.147 0.000 0.987 344 G CA 0.423 45.608 45.100 0.141 0.000 0.635 344 G HN 0.343 nan 8.290 nan 0.000 0.520 345 Q N 0.061 119.942 119.800 0.135 0.000 2.224 345 Q HA 0.243 4.584 4.340 0.000 0.000 0.203 345 Q C 1.717 177.831 176.000 0.190 0.000 0.970 345 Q CA 1.184 57.058 55.803 0.118 0.000 0.865 345 Q CB 0.071 28.839 28.738 0.049 0.000 0.922 345 Q HN 0.678 nan 8.270 nan 0.000 0.445 346 G N -0.739 108.213 108.800 0.253 0.000 3.013 346 G HA2 0.550 4.510 3.960 0.000 0.000 0.278 346 G HA3 0.550 4.510 3.960 0.000 0.000 0.278 346 G C -1.760 173.376 174.900 0.393 0.000 1.353 346 G CA -0.538 44.772 45.100 0.349 0.000 1.043 346 G HN 0.117 nan 8.290 nan 0.000 0.523 347 F N 0.164 120.236 119.950 0.203 0.000 2.839 347 F HA 0.542 5.069 4.527 0.000 0.000 0.344 347 F C -0.684 175.220 175.800 0.174 0.000 1.242 347 F CA -0.849 57.252 58.000 0.167 0.000 1.091 347 F CB 1.820 40.891 39.000 0.119 0.000 1.374 347 F HN 0.448 nan 8.300 nan 0.000 0.553 348 M N 6.390 125.861 119.600 -0.214 0.000 2.180 348 M HA 0.359 4.840 4.480 0.000 0.000 0.350 348 M C -0.035 176.130 176.300 -0.225 0.000 1.125 348 M CA -0.450 54.814 55.300 -0.060 0.000 1.031 348 M CB 1.309 33.975 32.600 0.110 0.000 1.623 348 M HN 0.775 nan 8.290 nan 0.000 0.451 349 T N 1.288 115.840 114.554 -0.003 0.000 2.900 349 T HA 0.169 4.520 4.350 0.000 0.000 0.307 349 T C 0.938 175.650 174.700 0.020 0.000 1.065 349 T CA -0.337 61.782 62.100 0.031 0.000 1.105 349 T CB 1.033 70.014 68.868 0.187 0.000 0.979 349 T HN 0.935 nan 8.240 nan 0.000 0.544 350 R N 0.592 120.994 120.500 -0.163 0.000 2.075 350 R HA -0.093 4.247 4.340 0.000 0.000 0.232 350 R C 2.135 178.348 176.300 -0.145 0.000 1.126 350 R CA 1.234 57.086 56.100 -0.413 0.000 0.963 350 R CB -0.132 29.682 30.300 -0.810 0.000 0.858 350 R HN 0.734 nan 8.270 nan 0.000 0.435 351 E N 0.134 120.313 120.200 -0.035 0.000 2.077 351 E HA -0.208 4.142 4.350 0.000 0.000 0.193 351 E C 1.654 178.318 176.600 0.106 0.000 0.989 351 E CA 0.958 57.378 56.400 0.033 0.000 0.800 351 E CB -0.420 29.320 29.700 0.066 0.000 0.746 351 E HN 0.313 nan 8.360 nan 0.000 0.452 352 F N 1.469 121.433 119.950 0.022 0.000 2.134 352 F HA -0.150 4.377 4.527 0.000 0.000 0.299 352 F C 2.104 177.930 175.800 0.044 0.000 1.097 352 F CA 1.082 59.105 58.000 0.039 0.000 1.264 352 F CB -0.354 38.673 39.000 0.045 0.000 1.001 352 F HN -0.078 nan 8.300 nan 0.000 0.479 353 L N 0.127 121.324 121.223 -0.044 0.000 2.017 353 L HA -0.236 4.104 4.340 0.000 0.000 0.208 353 L C 2.490 179.321 176.870 -0.065 0.000 1.073 353 L CA 1.682 56.470 54.840 -0.087 0.000 0.745 353 L CB -0.676 41.462 42.059 0.133 0.000 0.894 353 L HN 0.059 nan 8.230 nan 0.000 0.432 354 K N 0.080 120.466 120.400 -0.023 0.000 2.032 354 K HA -0.151 4.169 4.320 0.000 0.000 0.209 354 K C 1.696 178.278 176.600 -0.030 0.000 1.048 354 K CA 1.700 57.984 56.287 -0.006 0.000 0.927 354 K CB -0.419 32.075 32.500 -0.010 0.000 0.712 354 K HN 0.317 nan 8.250 nan 0.000 0.441 355 S N 1.156 116.821 115.700 -0.058 0.000 3.054 355 S HA 0.070 4.541 4.470 0.000 0.000 0.243 355 S C 0.438 174.969 174.600 -0.115 0.000 1.013 355 S CA -0.134 58.030 58.200 -0.059 0.000 1.119 355 S CB -0.811 62.378 63.200 -0.017 0.000 0.838 355 S HN 0.099 nan 8.310 nan 0.000 0.505 356 L N 0.445 121.605 121.223 -0.105 0.000 2.440 356 L HA 0.508 4.848 4.340 0.000 0.000 0.262 356 L C 1.374 178.251 176.870 0.011 0.000 1.072 356 L CA -1.365 53.422 54.840 -0.088 0.000 0.798 356 L CB 0.664 42.680 42.059 -0.072 0.000 1.307 356 L HN 0.193 nan 8.230 nan 0.000 0.475 357 R N -0.159 120.386 120.500 0.075 0.000 3.213 357 R HA -0.081 4.259 4.340 0.000 0.000 0.284 357 R C 1.231 177.560 176.300 0.047 0.000 1.096 357 R CA 0.459 56.618 56.100 0.099 0.000 1.168 357 R CB 0.271 30.698 30.300 0.211 0.000 1.133 357 R HN 0.484 nan 8.270 nan 0.000 0.540 358 K N 0.774 121.162 120.400 -0.020 0.000 1.969 358 K HA -0.126 4.194 4.320 0.000 0.000 0.216 358 K C -0.651 175.837 176.600 -0.187 0.000 1.048 358 K CA 1.734 57.967 56.287 -0.091 0.000 0.948 358 K CB -0.896 31.543 32.500 -0.101 0.000 0.726 358 K HN 0.528 nan 8.250 nan 0.000 0.442 359 P HA -0.090 nan 4.420 nan 0.000 0.233 359 P C 0.650 177.572 177.300 -0.630 0.000 1.167 359 P CA 1.265 64.014 63.100 -0.585 0.000 0.770 359 P CB 0.157 31.343 31.700 -0.855 0.000 0.837 360 F N 0.131 120.013 119.950 -0.113 0.000 2.505 360 F HA 0.311 4.838 4.527 0.000 0.000 0.289 360 F C 2.643 178.449 175.800 0.009 0.000 1.101 360 F CA 0.569 58.517 58.000 -0.086 0.000 1.446 360 F CB -1.506 37.413 39.000 -0.135 0.000 1.123 360 F HN -0.097 nan 8.300 nan 0.000 0.564 361 G N -0.453 108.424 108.800 0.129 0.000 2.499 361 G HA2 -0.193 3.767 3.960 0.000 0.000 0.221 361 G HA3 -0.193 3.767 3.960 0.000 0.000 0.221 361 G C 0.758 175.715 174.900 0.095 0.000 1.109 361 G CA 1.230 46.379 45.100 0.082 0.000 0.749 361 G HN 0.250 nan 8.290 nan 0.000 0.568 362 D N -1.316 119.148 120.400 0.106 0.000 2.696 362 D HA 0.171 4.812 4.640 0.000 0.000 0.269 362 D C 0.612 177.003 176.300 0.152 0.000 1.319 362 D CA -0.600 53.460 54.000 0.100 0.000 0.826 362 D CB 0.319 41.144 40.800 0.042 0.000 1.086 362 D HN 0.196 nan 8.370 nan 0.000 0.481 363 F N 1.163 121.143 119.950 0.051 0.000 2.147 363 F HA -0.005 4.522 4.527 0.000 0.000 0.291 363 F C 1.819 177.658 175.800 0.064 0.000 1.093 363 F CA 1.070 59.104 58.000 0.057 0.000 1.263 363 F CB 0.219 39.320 39.000 0.167 0.000 1.036 363 F HN -0.146 nan 8.300 nan 0.000 0.481 364 M N -0.244 119.410 119.600 0.091 0.000 2.501 364 M HA -0.002 4.479 4.480 0.000 0.000 0.261 364 M C 1.910 178.293 176.300 0.138 0.000 1.129 364 M CA 0.633 55.928 55.300 -0.008 0.000 1.126 364 M CB -1.018 31.684 32.600 0.171 0.000 1.359 364 M HN 0.081 nan 8.290 nan 0.000 0.471 365 E N 0.839 121.160 120.200 0.202 0.000 2.114 365 E HA -0.186 4.164 4.350 0.000 0.000 0.199 365 E C -0.652 176.039 176.600 0.151 0.000 1.008 365 E CA 1.691 58.221 56.400 0.216 0.000 0.810 365 E CB -1.446 28.323 29.700 0.116 0.000 0.739 365 E HN 0.304 nan 8.360 nan 0.000 0.456 366 P HA -0.109 nan 4.420 nan 0.000 0.216 366 P C 1.109 178.403 177.300 -0.009 0.000 1.153 366 P CA 1.530 64.626 63.100 -0.006 0.000 0.848 366 P CB 0.070 31.717 31.700 -0.089 0.000 0.787 367 K N -1.320 119.012 120.400 -0.113 0.000 2.057 367 K HA -0.097 4.224 4.320 0.000 0.000 0.207 367 K C 1.762 178.344 176.600 -0.030 0.000 1.049 367 K CA 1.395 57.594 56.287 -0.146 0.000 0.931 367 K CB -1.103 31.198 32.500 -0.333 0.000 0.714 367 K HN 0.078 nan 8.250 nan 0.000 0.440 368 F N 1.139 121.115 119.950 0.043 0.000 2.171 368 F HA -0.139 4.388 4.527 0.001 0.000 0.300 368 F C 2.297 178.138 175.800 0.067 0.000 1.090 368 F CA 1.206 59.240 58.000 0.057 0.000 1.293 368 F CB -0.369 38.654 39.000 0.038 0.000 1.013 368 F HN 0.062 nan 8.300 nan 0.000 0.486 369 E N -0.045 120.305 120.200 0.251 0.000 2.038 369 E HA -0.258 4.092 4.350 0.000 0.000 0.195 369 E C 2.072 178.777 176.600 0.174 0.000 1.000 369 E CA 1.580 58.085 56.400 0.175 0.000 0.803 369 E CB -0.561 29.222 29.700 0.138 0.000 0.750 369 E HN 0.318 nan 8.360 nan 0.000 0.448 370 F N 0.616 120.591 119.950 0.042 0.000 2.075 370 F HA -0.114 4.413 4.527 0.000 0.000 0.297 370 F C 2.052 177.912 175.800 0.099 0.000 1.113 370 F CA 1.709 59.735 58.000 0.042 0.000 1.218 370 F CB -0.900 38.083 39.000 -0.028 0.000 0.984 370 F HN 0.086 nan 8.300 nan 0.000 0.472 371 A N 0.135 122.963 122.820 0.014 0.000 1.903 371 A HA -0.220 4.100 4.320 0.000 0.000 0.219 371 A C 2.321 179.900 177.584 -0.007 0.000 1.191 371 A CA 2.535 54.560 52.037 -0.020 0.000 0.638 371 A CB -1.531 17.510 19.000 0.068 0.000 0.823 371 A HN 0.321 nan 8.150 nan 0.000 0.451 372 V N -0.079 119.863 119.914 0.047 0.000 2.358 372 V HA -0.251 3.869 4.120 0.000 0.000 0.246 372 V C 2.451 178.530 176.094 -0.025 0.000 1.047 372 V CA 2.306 64.630 62.300 0.041 0.000 1.035 372 V CB -0.636 31.231 31.823 0.073 0.000 0.658 372 V HN 0.538 nan 8.190 nan 0.000 0.452 373 K N -0.893 119.471 120.400 -0.060 0.000 2.062 373 K HA -0.118 4.202 4.320 0.000 0.000 0.205 373 K C 2.123 178.630 176.600 -0.155 0.000 1.051 373 K CA 1.474 57.708 56.287 -0.087 0.000 0.941 373 K CB -0.289 32.178 32.500 -0.055 0.000 0.719 373 K HN 0.415 nan 8.250 nan 0.000 0.440 374 F N 2.906 122.573 119.950 -0.472 0.000 2.146 374 F HA -0.127 4.400 4.527 0.000 0.000 0.298 374 F C 1.637 177.273 175.800 -0.274 0.000 1.096 374 F CA 1.293 58.989 58.000 -0.506 0.000 1.275 374 F CB -0.116 38.346 39.000 -0.896 0.000 1.008 374 F HN 0.018 nan 8.300 nan 0.000 0.480 375 N N 0.611 119.234 118.700 -0.129 0.000 2.520 375 N HA -0.064 4.676 4.740 0.000 0.000 0.185 375 N C 1.908 177.319 175.510 -0.166 0.000 1.068 375 N CA 0.933 53.906 53.050 -0.129 0.000 0.911 375 N CB -0.532 37.954 38.487 -0.002 0.000 0.961 375 N HN 0.391 nan 8.380 nan 0.000 0.446 376 A N 1.018 123.737 122.820 -0.168 0.000 1.972 376 A HA -0.043 4.277 4.320 0.000 0.000 0.219 376 A C 2.160 179.632 177.584 -0.187 0.000 1.169 376 A CA 0.727 52.681 52.037 -0.138 0.000 0.635 376 A CB -0.567 18.366 19.000 -0.112 0.000 0.810 376 A HN 0.234 nan 8.150 nan 0.000 0.446 377 L N -0.991 120.048 121.223 -0.306 0.000 2.362 377 L HA -0.105 4.235 4.340 0.000 0.000 0.219 377 L C 0.348 177.038 176.870 -0.300 0.000 1.134 377 L CA 0.887 55.516 54.840 -0.352 0.000 0.807 377 L CB -0.728 41.007 42.059 -0.540 0.000 0.927 377 L HN 0.490 nan 8.230 nan 0.000 0.447 378 E N 0.529 120.590 120.200 -0.232 0.000 2.389 378 E HA -0.213 4.137 4.350 0.000 0.000 0.243 378 E C -0.221 176.342 176.600 -0.061 0.000 1.154 378 E CA 0.049 56.383 56.400 -0.109 0.000 0.723 378 E CB -1.590 28.095 29.700 -0.026 0.000 1.261 378 E HN 0.457 nan 8.360 nan 0.000 0.390 379 L N 0.858 121.975 121.223 -0.177 0.000 2.453 379 L HA 0.269 4.609 4.340 0.000 0.000 0.261 379 L C 0.885 177.760 176.870 0.008 0.000 1.179 379 L CA -0.168 54.612 54.840 -0.099 0.000 0.813 379 L CB 0.378 42.299 42.059 -0.231 0.000 1.110 379 L HN 0.133 nan 8.230 nan 0.000 0.466 380 D N -1.865 118.567 120.400 0.053 0.000 2.467 380 D HA 0.167 4.807 4.640 0.000 0.000 0.245 380 D C 0.219 176.541 176.300 0.037 0.000 1.038 380 D CA -0.671 53.358 54.000 0.049 0.000 1.038 380 D CB 0.693 41.511 40.800 0.030 0.000 1.278 380 D HN 0.335 nan 8.370 nan 0.000 0.564 381 D N -0.378 120.066 120.400 0.074 0.000 2.149 381 D HA -0.214 4.426 4.640 0.000 0.000 0.194 381 D C 1.918 178.146 176.300 -0.120 0.000 1.001 381 D CA 2.255 56.258 54.000 0.004 0.000 0.849 381 D CB -0.280 40.696 40.800 0.293 0.000 0.939 381 D HN 0.507 nan 8.370 nan 0.000 0.449 382 S N 0.513 116.219 115.700 0.011 0.000 2.423 382 S HA -0.129 4.341 4.470 0.000 0.000 0.231 382 S C 1.464 176.054 174.600 -0.017 0.000 1.014 382 S CA 0.851 59.035 58.200 -0.027 0.000 0.965 382 S CB 0.035 63.036 63.200 -0.332 0.000 0.785 382 S HN 0.086 nan 8.310 nan 0.000 0.495 383 D N 2.056 122.453 120.400 -0.004 0.000 2.103 383 D HA 0.057 4.697 4.640 0.000 0.000 0.199 383 D C 2.062 178.407 176.300 0.076 0.000 0.978 383 D CA 0.957 54.984 54.000 0.045 0.000 0.829 383 D CB -0.438 40.387 40.800 0.042 0.000 0.981 383 D HN 0.369 nan 8.370 nan 0.000 0.464 384 L N 1.142 122.379 121.223 0.023 0.000 2.079 384 L HA -0.178 4.163 4.340 0.000 0.000 0.210 384 L C 2.630 179.518 176.870 0.029 0.000 1.081 384 L CA 1.111 56.010 54.840 0.097 0.000 0.752 384 L CB -0.466 41.620 42.059 0.044 0.000 0.896 384 L HN -0.031 nan 8.230 nan 0.000 0.433 385 A N 0.499 123.179 122.820 -0.233 0.000 1.883 385 A HA -0.210 4.110 4.320 0.000 0.000 0.217 385 A C 2.200 179.921 177.584 0.228 0.000 1.186 385 A CA 1.883 53.870 52.037 -0.084 0.000 0.624 385 A CB -0.689 18.272 19.000 -0.066 0.000 0.822 385 A HN 0.406 nan 8.150 nan 0.000 0.444 386 I N -2.230 118.462 120.570 0.205 0.000 2.286 386 I HA -0.152 4.019 4.170 0.000 0.000 0.245 386 I C 2.358 178.648 176.117 0.288 0.000 1.104 386 I CA 1.279 62.724 61.300 0.242 0.000 1.397 386 I CB -0.480 37.639 38.000 0.198 0.000 1.072 386 I HN 0.377 nan 8.210 nan 0.000 0.417 387 F N 2.271 122.306 119.950 0.142 0.000 2.095 387 F HA -0.234 4.293 4.527 0.000 0.000 0.298 387 F C 2.312 178.204 175.800 0.153 0.000 1.104 387 F CA 1.552 59.646 58.000 0.157 0.000 1.232 387 F CB -0.415 38.687 39.000 0.170 0.000 0.987 387 F HN -0.094 nan 8.300 nan 0.000 0.475 388 I N 0.119 120.729 120.570 0.067 0.000 2.208 388 I HA -0.338 3.832 4.170 0.000 0.000 0.245 388 I C 2.655 178.804 176.117 0.053 0.000 1.097 388 I CA 1.269 62.546 61.300 -0.038 0.000 1.363 388 I CB -0.989 37.054 38.000 0.072 0.000 1.051 388 I HN 0.252 nan 8.210 nan 0.000 0.413 389 A N 0.336 123.278 122.820 0.203 0.000 1.933 389 A HA -0.141 4.179 4.320 0.000 0.000 0.218 389 A C 2.433 180.069 177.584 0.086 0.000 1.175 389 A CA 1.549 53.693 52.037 0.179 0.000 0.628 389 A CB -0.878 18.244 19.000 0.202 0.000 0.814 389 A HN 0.245 nan 8.150 nan 0.000 0.444 390 V N 0.358 120.311 119.914 0.066 0.000 2.295 390 V HA -0.279 3.841 4.120 0.000 0.000 0.246 390 V C 2.406 178.487 176.094 -0.022 0.000 1.049 390 V CA 2.081 64.410 62.300 0.049 0.000 1.024 390 V CB -0.638 31.241 31.823 0.093 0.000 0.648 390 V HN 0.592 nan 8.190 nan 0.000 0.447 391 I N -0.469 120.015 120.570 -0.143 0.000 2.361 391 I HA -0.254 3.916 4.170 0.000 0.000 0.251 391 I C 2.211 178.305 176.117 -0.037 0.000 1.133 391 I CA 1.654 62.865 61.300 -0.148 0.000 1.413 391 I CB -0.310 37.520 38.000 -0.284 0.000 1.073 391 I HN 0.279 nan 8.210 nan 0.000 0.424 392 I N 0.201 120.772 120.570 0.002 0.000 2.202 392 I HA -0.202 3.968 4.170 0.000 0.000 0.242 392 I C 1.036 177.219 176.117 0.111 0.000 1.091 392 I CA 0.811 62.145 61.300 0.056 0.000 1.368 392 I CB -0.140 37.881 38.000 0.035 0.000 1.058 392 I HN 0.101 nan 8.210 nan 0.000 0.410 393 L N 2.240 123.528 121.223 0.108 0.000 2.533 393 L HA 0.159 4.499 4.340 0.000 0.000 0.239 393 L C 0.052 176.968 176.870 0.077 0.000 1.376 393 L CA 0.633 55.545 54.840 0.121 0.000 1.240 393 L CB -1.293 40.840 42.059 0.123 0.000 1.487 393 L HN 0.062 nan 8.230 nan 0.000 0.419 394 S N 0.202 115.941 115.700 0.065 0.000 2.438 394 S HA 0.387 4.857 4.470 0.000 0.000 0.293 394 S C 1.325 175.942 174.600 0.029 0.000 1.141 394 S CA -0.406 57.817 58.200 0.038 0.000 1.080 394 S CB 1.700 64.916 63.200 0.026 0.000 0.978 394 S HN 0.641 nan 8.310 nan 0.000 0.479 395 G N 1.562 110.373 108.800 0.020 0.000 2.848 395 G HA2 -0.063 3.898 3.960 0.000 0.000 0.208 395 G HA3 -0.063 3.898 3.960 0.000 0.000 0.208 395 G C 0.631 175.523 174.900 -0.013 0.000 1.152 395 G CA 0.009 45.114 45.100 0.007 0.000 0.789 395 G HN 0.769 nan 8.290 nan 0.000 0.531 396 D N -0.209 120.178 120.400 -0.022 0.000 2.388 396 D HA 0.055 4.695 4.640 0.000 0.000 0.221 396 D C 0.472 176.717 176.300 -0.091 0.000 1.133 396 D CA -0.495 53.478 54.000 -0.046 0.000 0.831 396 D CB 0.108 40.886 40.800 -0.036 0.000 0.962 396 D HN -0.076 nan 8.370 nan 0.000 0.502 397 R N 2.329 122.768 120.500 -0.102 0.000 2.438 397 R HA 0.271 4.612 4.340 0.000 0.000 0.287 397 R C -2.129 174.009 176.300 -0.270 0.000 1.077 397 R CA -1.716 54.250 56.100 -0.224 0.000 1.034 397 R CB -0.221 29.994 30.300 -0.141 0.000 0.993 397 R HN 0.206 nan 8.270 nan 0.000 0.459 398 P HA -0.034 nan 4.420 nan 0.000 0.265 398 P C 0.498 177.686 177.300 -0.186 0.000 1.193 398 P CA 0.475 63.400 63.100 -0.292 0.000 0.765 398 P CB 0.535 32.029 31.700 -0.343 0.000 0.823 399 G N 1.821 110.570 108.800 -0.085 0.000 2.143 399 G HA2 -0.237 3.724 3.960 0.000 0.000 0.249 399 G HA3 -0.237 3.724 3.960 0.000 0.000 0.249 399 G C 0.052 174.944 174.900 -0.014 0.000 0.981 399 G CA -0.212 44.873 45.100 -0.026 0.000 0.665 399 G HN 0.478 nan 8.290 nan 0.000 0.528 400 L N -0.071 121.134 121.223 -0.029 0.000 2.461 400 L HA 0.369 4.709 4.340 0.000 0.000 0.272 400 L C 1.991 178.851 176.870 -0.017 0.000 1.197 400 L CA -0.408 54.422 54.840 -0.017 0.000 0.836 400 L CB 0.728 42.773 42.059 -0.022 0.000 1.105 400 L HN 0.098 nan 8.230 nan 0.000 0.477 401 L N 1.431 122.645 121.223 -0.016 0.000 2.316 401 L HA 0.147 4.487 4.340 0.000 0.000 0.207 401 L C 0.536 177.395 176.870 -0.019 0.000 1.070 401 L CA 0.419 55.249 54.840 -0.017 0.000 0.820 401 L CB 0.045 42.094 42.059 -0.017 0.000 0.992 401 L HN 0.603 nan 8.230 nan 0.000 0.466 402 N N -0.440 118.247 118.700 -0.023 0.000 2.690 402 N HA 0.156 4.897 4.740 0.000 0.000 0.255 402 N C 0.297 175.795 175.510 -0.019 0.000 1.195 402 N CA -0.064 52.973 53.050 -0.021 0.000 0.790 402 N CB 1.484 39.955 38.487 -0.026 0.000 1.216 402 N HN -0.234 nan 8.380 nan 0.000 0.528 403 V N 2.837 122.743 119.914 -0.014 0.000 2.667 403 V HA -0.135 3.985 4.120 0.000 0.000 0.252 403 V C 2.428 178.521 176.094 -0.003 0.000 1.065 403 V CA 1.352 63.647 62.300 -0.008 0.000 1.083 403 V CB -0.368 31.450 31.823 -0.008 0.000 0.692 403 V HN 0.595 nan 8.190 nan 0.000 0.468 404 K N 1.013 121.411 120.400 -0.004 0.000 2.001 404 K HA -0.187 4.133 4.320 0.000 0.000 0.214 404 K C -0.030 176.572 176.600 0.003 0.000 1.050 404 K CA 2.203 58.490 56.287 0.001 0.000 0.934 404 K CB -1.180 31.319 32.500 -0.001 0.000 0.718 404 K HN 0.428 nan 8.250 nan 0.000 0.443 405 P HA -0.163 nan 4.420 nan 0.000 0.218 405 P C 1.526 178.831 177.300 0.009 0.000 1.149 405 P CA 1.420 64.519 63.100 -0.001 0.000 0.817 405 P CB -0.117 31.575 31.700 -0.014 0.000 0.785 406 I N 0.618 121.192 120.570 0.007 0.000 2.113 406 I HA -0.223 3.947 4.170 0.000 0.000 0.238 406 I C 2.553 178.692 176.117 0.037 0.000 1.070 406 I CA 1.687 63.001 61.300 0.024 0.000 1.332 406 I CB -0.869 37.142 38.000 0.019 0.000 1.044 406 I HN -0.025 nan 8.210 nan 0.000 0.402 407 E N 0.690 120.908 120.200 0.029 0.000 2.153 407 E HA -0.216 4.134 4.350 0.000 0.000 0.194 407 E C 1.656 178.279 176.600 0.038 0.000 0.988 407 E CA 1.064 57.485 56.400 0.035 0.000 0.811 407 E CB -0.145 29.571 29.700 0.026 0.000 0.746 407 E HN 0.483 nan 8.360 nan 0.000 0.466 408 D N 0.973 121.391 120.400 0.031 0.000 2.097 408 D HA -0.137 4.503 4.640 0.000 0.000 0.195 408 D C 2.032 178.356 176.300 0.040 0.000 0.989 408 D CA 0.885 54.904 54.000 0.030 0.000 0.827 408 D CB -0.187 40.626 40.800 0.021 0.000 0.966 408 D HN 0.198 nan 8.370 nan 0.000 0.456 409 I N 0.652 121.248 120.570 0.044 0.000 2.142 409 I HA -0.265 3.905 4.170 0.000 0.000 0.240 409 I C 2.629 178.788 176.117 0.070 0.000 1.078 409 I CA 1.015 62.350 61.300 0.057 0.000 1.343 409 I CB -0.325 37.716 38.000 0.069 0.000 1.046 409 I HN 0.012 nan 8.210 nan 0.000 0.405 410 Q N 0.680 120.524 119.800 0.074 0.000 2.181 410 Q HA -0.305 4.036 4.340 0.000 0.000 0.205 410 Q C 1.733 177.787 176.000 0.091 0.000 0.980 410 Q CA 2.273 58.127 55.803 0.085 0.000 0.862 410 Q CB -0.081 28.703 28.738 0.077 0.000 0.905 410 Q HN 0.490 nan 8.270 nan 0.000 0.429 411 D N -0.106 120.339 120.400 0.075 0.000 2.092 411 D HA -0.215 4.425 4.640 0.000 0.000 0.193 411 D C 1.586 177.931 176.300 0.075 0.000 0.994 411 D CA 1.862 55.907 54.000 0.075 0.000 0.828 411 D CB -0.251 40.582 40.800 0.055 0.000 0.963 411 D HN 0.315 nan 8.370 nan 0.000 0.450 412 N N -1.203 117.535 118.700 0.063 0.000 2.188 412 N HA -0.099 4.641 4.740 0.000 0.000 0.184 412 N C 1.957 177.508 175.510 0.069 0.000 1.018 412 N CA 0.490 53.573 53.050 0.055 0.000 0.858 412 N CB -0.003 38.510 38.487 0.044 0.000 0.989 412 N HN 0.201 nan 8.380 nan 0.000 0.426 413 L N 0.565 121.841 121.223 0.089 0.000 2.046 413 L HA -0.158 4.183 4.340 0.000 0.000 0.208 413 L C 2.181 179.130 176.870 0.133 0.000 1.077 413 L CA 0.819 55.725 54.840 0.111 0.000 0.747 413 L CB -0.415 41.717 42.059 0.122 0.000 0.896 413 L HN 0.266 nan 8.230 nan 0.000 0.432 414 L N -0.770 120.546 121.223 0.155 0.000 2.083 414 L HA -0.236 4.104 4.340 0.000 0.000 0.209 414 L C 2.679 179.607 176.870 0.096 0.000 1.083 414 L CA 1.229 56.205 54.840 0.226 0.000 0.752 414 L CB -0.404 41.826 42.059 0.284 0.000 0.899 414 L HN 0.327 nan 8.230 nan 0.000 0.433 415 Q N -0.558 119.272 119.800 0.051 0.000 2.079 415 Q HA -0.174 4.166 4.340 0.000 0.000 0.200 415 Q C 2.447 178.419 176.000 -0.047 0.000 0.974 415 Q CA 1.603 57.392 55.803 -0.022 0.000 0.840 415 Q CB -0.216 28.524 28.738 0.004 0.000 0.898 415 Q HN 0.568 nan 8.270 nan 0.000 0.430 416 A N 0.620 123.444 122.820 0.007 0.000 1.898 416 A HA -0.161 4.159 4.320 0.000 0.000 0.216 416 A C 2.003 179.589 177.584 0.004 0.000 1.181 416 A CA 1.054 53.099 52.037 0.014 0.000 0.620 416 A CB -0.585 18.448 19.000 0.054 0.000 0.819 416 A HN 0.363 nan 8.150 nan 0.000 0.442 417 L N 0.214 121.459 121.223 0.037 0.000 2.046 417 L HA -0.147 4.193 4.340 0.000 0.000 0.208 417 L C 2.219 179.023 176.870 -0.111 0.000 1.077 417 L CA 2.725 57.602 54.840 0.061 0.000 0.747 417 L CB -0.722 41.477 42.059 0.233 0.000 0.896 417 L HN 0.602 nan 8.230 nan 0.000 0.432 418 E N -0.888 119.076 120.200 -0.393 0.000 2.085 418 E HA -0.272 4.078 4.350 0.000 0.000 0.194 418 E C 2.174 178.571 176.600 -0.339 0.000 0.994 418 E CA 1.583 57.524 56.400 -0.764 0.000 0.801 418 E CB -0.249 28.849 29.700 -1.002 0.000 0.743 418 E HN 0.451 nan 8.360 nan 0.000 0.453 419 L N 1.119 122.223 121.223 -0.198 0.000 2.056 419 L HA -0.162 4.178 4.340 0.000 0.000 0.207 419 L C 2.399 179.230 176.870 -0.066 0.000 1.078 419 L CA 1.934 56.709 54.840 -0.109 0.000 0.749 419 L CB -0.700 41.316 42.059 -0.071 0.000 0.901 419 L HN 0.148 nan 8.230 nan 0.000 0.433 420 Q N -0.238 119.535 119.800 -0.046 0.000 2.096 420 Q HA -0.194 4.146 4.340 0.000 0.000 0.204 420 Q C 2.056 178.068 176.000 0.020 0.000 0.982 420 Q CA 2.282 58.079 55.803 -0.010 0.000 0.850 420 Q CB -0.557 28.190 28.738 0.015 0.000 0.901 420 Q HN 0.620 nan 8.270 nan 0.000 0.422 421 L N -0.071 121.164 121.223 0.020 0.000 2.027 421 L HA -0.160 4.180 4.340 0.000 0.000 0.206 421 L C 2.458 179.375 176.870 0.078 0.000 1.074 421 L CA 1.625 56.516 54.840 0.084 0.000 0.745 421 L CB -0.492 41.582 42.059 0.026 0.000 0.898 421 L HN 0.208 nan 8.230 nan 0.000 0.433 422 K N 0.084 120.483 120.400 -0.000 0.000 2.152 422 K HA -0.153 4.168 4.320 0.000 0.000 0.206 422 K C 2.057 178.656 176.600 -0.000 0.000 1.048 422 K CA 1.156 57.441 56.287 -0.003 0.000 0.933 422 K CB -0.107 32.370 32.500 -0.038 0.000 0.721 422 K HN 0.291 nan 8.250 nan 0.000 0.447 423 L N 0.180 121.395 121.223 -0.012 0.000 2.127 423 L HA -0.074 4.267 4.340 0.000 0.000 0.203 423 L C 2.020 178.856 176.870 -0.056 0.000 1.080 423 L CA 0.712 55.533 54.840 -0.031 0.000 0.768 423 L CB -0.232 41.804 42.059 -0.038 0.000 0.924 423 L HN 0.126 nan 8.230 nan 0.000 0.444 424 N N -0.687 117.979 118.700 -0.056 0.000 2.494 424 N HA -0.100 4.640 4.740 0.000 0.000 0.182 424 N C -0.132 175.113 175.510 -0.441 0.000 1.076 424 N CA 0.711 53.644 53.050 -0.195 0.000 0.908 424 N CB 0.122 38.519 38.487 -0.150 0.000 0.967 424 N HN 0.346 nan 8.380 nan 0.000 0.449 425 H N -1.839 117.203 119.070 -0.047 0.000 2.823 425 H HA 0.215 4.771 4.556 0.000 0.000 0.222 425 H C -1.891 173.416 175.328 -0.035 0.000 1.414 425 H CA -1.047 54.975 56.048 -0.043 0.000 1.289 425 H CB 1.148 30.881 29.762 -0.048 0.000 1.970 425 H HN 0.128 nan 8.280 nan 0.000 0.517 426 P HA -0.228 nan 4.420 nan 0.000 0.218 426 P C 1.192 178.505 177.300 0.022 0.000 1.146 426 P CA 1.372 64.482 63.100 0.016 0.000 0.813 426 P CB 0.557 32.251 31.700 -0.010 0.000 0.778 427 E N 1.220 121.436 120.200 0.026 0.000 2.416 427 E HA 0.010 4.361 4.350 0.000 0.000 0.189 427 E C -0.300 176.315 176.600 0.024 0.000 1.091 427 E CA 0.005 56.416 56.400 0.020 0.000 0.889 427 E CB -0.812 28.895 29.700 0.011 0.000 1.015 427 E HN 0.258 nan 8.360 nan 0.000 0.479 428 S N -0.516 115.205 115.700 0.034 0.000 2.689 428 S HA 0.140 4.611 4.470 0.000 0.000 0.151 428 S C 0.111 174.721 174.600 0.015 0.000 1.155 428 S CA -0.255 57.954 58.200 0.015 0.000 1.144 428 S CB -0.196 63.005 63.200 0.000 0.000 1.526 428 S HN 0.113 nan 8.310 nan 0.000 0.419 429 S N 0.917 116.629 115.700 0.019 0.000 2.754 429 S HA 0.018 4.488 4.470 0.000 0.000 0.223 429 S C 0.896 175.522 174.600 0.043 0.000 0.951 429 S CA 0.004 58.221 58.200 0.028 0.000 0.954 429 S CB -0.344 62.870 63.200 0.023 0.000 0.780 429 S HN 0.650 nan 8.310 nan 0.000 0.509 430 Q N -0.107 119.710 119.800 0.029 0.000 2.281 430 Q HA 0.435 4.775 4.340 0.000 0.000 0.215 430 Q C 1.460 177.477 176.000 0.029 0.000 0.867 430 Q CA -0.187 55.637 55.803 0.036 0.000 0.940 430 Q CB -0.695 28.049 28.738 0.011 0.000 1.111 430 Q HN 0.372 nan 8.270 nan 0.000 0.513 431 L N 0.412 121.637 121.223 0.003 0.000 2.051 431 L HA -0.173 4.168 4.340 0.000 0.000 0.214 431 L C 1.847 178.728 176.870 0.018 0.000 1.076 431 L CA 1.696 56.505 54.840 -0.051 0.000 0.758 431 L CB -0.607 41.373 42.059 -0.132 0.000 0.890 431 L HN 0.302 nan 8.230 nan 0.000 0.433 432 F N 0.232 120.138 119.950 -0.075 0.000 2.069 432 F HA -0.242 4.286 4.527 0.001 0.000 0.298 432 F C 2.323 178.113 175.800 -0.016 0.000 1.113 432 F CA 1.650 59.627 58.000 -0.038 0.000 1.214 432 F CB -1.033 37.964 39.000 -0.006 0.000 0.978 432 F HN 0.159 nan 8.300 nan 0.000 0.474 433 A N 0.354 123.137 122.820 -0.062 0.000 1.877 433 A HA -0.228 4.092 4.320 0.000 0.000 0.216 433 A C 2.256 179.765 177.584 -0.126 0.000 1.186 433 A CA 2.056 53.993 52.037 -0.167 0.000 0.620 433 A CB -0.755 18.218 19.000 -0.046 0.000 0.822 433 A HN 0.498 nan 8.150 nan 0.000 0.443 434 K N -0.831 119.523 120.400 -0.076 0.000 2.057 434 K HA -0.119 4.201 4.320 0.000 0.000 0.207 434 K C 1.885 178.437 176.600 -0.080 0.000 1.049 434 K CA 1.350 57.595 56.287 -0.071 0.000 0.931 434 K CB -0.402 32.050 32.500 -0.082 0.000 0.714 434 K HN 0.363 nan 8.250 nan 0.000 0.440 435 L N 1.493 122.643 121.223 -0.123 0.000 2.046 435 L HA -0.127 4.213 4.340 0.000 0.000 0.208 435 L C 1.882 178.739 176.870 -0.020 0.000 1.077 435 L CA 1.526 56.273 54.840 -0.154 0.000 0.747 435 L CB -0.359 41.569 42.059 -0.219 0.000 0.896 435 L HN 0.138 nan 8.230 nan 0.000 0.432 436 L N -0.585 120.588 121.223 -0.084 0.000 2.083 436 L HA -0.232 4.108 4.340 0.000 0.000 0.209 436 L C 2.665 179.556 176.870 0.035 0.000 1.083 436 L CA 1.599 56.417 54.840 -0.037 0.000 0.752 436 L CB -0.633 41.275 42.059 -0.252 0.000 0.899 436 L HN 0.516 nan 8.230 nan 0.000 0.433 437 Q N -0.665 119.142 119.800 0.012 0.000 2.369 437 Q HA -0.181 4.159 4.340 0.000 0.000 0.206 437 Q C 1.763 177.832 176.000 0.115 0.000 0.963 437 Q CA 0.798 56.628 55.803 0.045 0.000 0.894 437 Q CB -0.161 28.588 28.738 0.018 0.000 0.965 437 Q HN 0.160 nan 8.270 nan 0.000 0.475 438 K N 0.936 121.441 120.400 0.175 0.000 2.288 438 K HA 0.097 4.418 4.320 0.000 0.000 0.201 438 K C 1.733 178.541 176.600 0.346 0.000 1.048 438 K CA 0.965 57.443 56.287 0.318 0.000 0.956 438 K CB -0.055 32.701 32.500 0.426 0.000 0.746 438 K HN 0.266 nan 8.250 nan 0.000 0.461 439 M N -0.164 119.613 119.600 0.295 0.000 2.296 439 M HA -0.144 4.336 4.480 0.000 0.000 0.265 439 M C 1.865 178.226 176.300 0.101 0.000 1.064 439 M CA 1.841 57.274 55.300 0.221 0.000 1.109 439 M CB -0.365 32.347 32.600 0.186 0.000 1.396 439 M HN 0.264 nan 8.290 nan 0.000 0.430 440 T N -2.857 111.753 114.554 0.093 0.000 2.978 440 T HA -0.065 4.285 4.350 0.000 0.000 0.262 440 T C 1.127 175.851 174.700 0.039 0.000 1.063 440 T CA 1.282 63.411 62.100 0.049 0.000 1.140 440 T CB -0.302 68.591 68.868 0.043 0.000 0.886 440 T HN 0.205 nan 8.240 nan 0.000 0.470 441 D N 1.329 121.783 120.400 0.090 0.000 2.178 441 D HA 0.044 4.684 4.640 0.000 0.000 0.201 441 D C 1.997 178.237 176.300 -0.100 0.000 0.980 441 D CA 0.678 54.729 54.000 0.084 0.000 0.842 441 D CB -0.353 40.623 40.800 0.293 0.000 0.948 441 D HN 0.356 nan 8.370 nan 0.000 0.472 442 L N 0.273 121.398 121.223 -0.163 0.000 2.056 442 L HA -0.089 4.251 4.340 0.000 0.000 0.207 442 L C 2.460 179.221 176.870 -0.181 0.000 1.078 442 L CA 1.026 55.662 54.840 -0.340 0.000 0.749 442 L CB -0.179 41.738 42.059 -0.237 0.000 0.901 442 L HN -0.009 nan 8.230 nan 0.000 0.433 443 R N -0.431 120.018 120.500 -0.085 0.000 2.120 443 R HA -0.151 4.189 4.340 0.000 0.000 0.234 443 R C 2.224 178.493 176.300 -0.053 0.000 1.123 443 R CA 0.894 56.965 56.100 -0.049 0.000 0.975 443 R CB -0.279 30.009 30.300 -0.020 0.000 0.866 443 R HN 0.470 nan 8.270 nan 0.000 0.446 444 Q N 0.463 120.227 119.800 -0.060 0.000 2.046 444 Q HA -0.066 4.275 4.340 0.000 0.000 0.200 444 Q C 2.198 178.150 176.000 -0.079 0.000 0.975 444 Q CA 0.992 56.765 55.803 -0.051 0.000 0.836 444 Q CB -0.128 28.591 28.738 -0.031 0.000 0.896 444 Q HN 0.282 nan 8.270 nan 0.000 0.428 445 I N 0.409 120.895 120.570 -0.140 0.000 2.286 445 I HA -0.173 3.997 4.170 0.000 0.000 0.248 445 I C 2.369 178.386 176.117 -0.166 0.000 1.115 445 I CA 0.823 62.004 61.300 -0.199 0.000 1.392 445 I CB -1.339 36.446 38.000 -0.359 0.000 1.065 445 I HN -0.050 nan 8.210 nan 0.000 0.418 446 V N 0.594 120.443 119.914 -0.108 0.000 2.626 446 V HA -0.193 3.927 4.120 0.000 0.000 0.252 446 V C 2.471 178.544 176.094 -0.034 0.000 1.067 446 V CA 1.849 64.122 62.300 -0.044 0.000 1.081 446 V CB -1.071 30.742 31.823 -0.016 0.000 0.686 446 V HN 0.421 nan 8.190 nan 0.000 0.468 447 T N -0.182 114.352 114.554 -0.033 0.000 2.770 447 T HA -0.141 4.209 4.350 0.000 0.000 0.263 447 T C 1.814 176.512 174.700 -0.005 0.000 1.039 447 T CA 1.459 63.549 62.100 -0.016 0.000 1.142 447 T CB -0.168 68.689 68.868 -0.017 0.000 0.868 447 T HN 0.573 nan 8.240 nan 0.000 0.435 448 E N 0.161 120.351 120.200 -0.018 0.000 2.110 448 E HA -0.183 4.167 4.350 0.000 0.000 0.193 448 E C 2.153 178.756 176.600 0.005 0.000 0.988 448 E CA 0.841 57.230 56.400 -0.019 0.000 0.804 448 E CB -0.136 29.538 29.700 -0.043 0.000 0.745 448 E HN 0.477 nan 8.360 nan 0.000 0.458 449 H N 0.729 119.748 119.070 -0.085 0.000 2.333 449 H HA -0.084 4.472 4.556 0.001 0.000 0.302 449 H C 2.254 177.609 175.328 0.045 0.000 1.075 449 H CA 1.901 57.928 56.048 -0.035 0.000 1.348 449 H CB 0.034 29.732 29.762 -0.107 0.000 1.393 449 H HN 0.164 nan 8.280 nan 0.000 0.509 450 V N -0.288 119.742 119.914 0.194 0.000 2.490 450 V HA -0.193 3.927 4.120 0.000 0.000 0.250 450 V C 2.387 178.518 176.094 0.060 0.000 1.061 450 V CA 2.134 64.509 62.300 0.125 0.000 1.064 450 V CB -0.823 31.013 31.823 0.022 0.000 0.670 450 V HN 0.318 nan 8.190 nan 0.000 0.461 451 Q N -0.195 119.622 119.800 0.029 0.000 2.046 451 Q HA -0.181 4.159 4.340 0.000 0.000 0.200 451 Q C 2.231 178.221 176.000 -0.017 0.000 0.975 451 Q CA 2.131 57.935 55.803 0.002 0.000 0.836 451 Q CB -0.208 28.525 28.738 -0.007 0.000 0.896 451 Q HN 0.657 nan 8.270 nan 0.000 0.428 452 L N 0.684 121.890 121.223 -0.029 0.000 2.083 452 L HA -0.148 4.193 4.340 0.000 0.000 0.209 452 L C 1.941 178.769 176.870 -0.070 0.000 1.083 452 L CA 1.539 56.345 54.840 -0.058 0.000 0.752 452 L CB -0.451 41.580 42.059 -0.048 0.000 0.899 452 L HN 0.299 nan 8.230 nan 0.000 0.433 453 L N -0.627 120.583 121.223 -0.021 0.000 2.261 453 L HA -0.207 4.133 4.340 0.000 0.000 0.216 453 L C 2.486 179.347 176.870 -0.015 0.000 1.114 453 L CA 0.679 55.532 54.840 0.021 0.000 0.777 453 L CB -0.598 41.552 42.059 0.152 0.000 0.910 453 L HN 0.424 nan 8.230 nan 0.000 0.440 454 Q N -0.723 119.064 119.800 -0.022 0.000 2.163 454 Q HA -0.029 4.311 4.340 0.000 0.000 0.198 454 Q C 2.381 178.341 176.000 -0.066 0.000 0.954 454 Q CA 0.978 56.764 55.803 -0.029 0.000 0.851 454 Q CB -0.353 28.375 28.738 -0.016 0.000 0.928 454 Q HN 0.381 nan 8.270 nan 0.000 0.459 455 V N 0.933 120.790 119.914 -0.094 0.000 2.913 455 V HA -0.131 3.990 4.120 0.000 0.000 0.260 455 V C 2.012 177.991 176.094 -0.191 0.000 1.098 455 V CA 1.100 63.322 62.300 -0.130 0.000 1.121 455 V CB -0.418 31.321 31.823 -0.140 0.000 0.714 455 V HN 0.234 nan 8.190 nan 0.000 0.487 456 I N -0.411 120.034 120.570 -0.208 0.000 3.081 456 I HA -0.039 4.131 4.170 0.000 0.000 0.274 456 I C 2.364 178.387 176.117 -0.156 0.000 1.178 456 I CA 0.510 61.642 61.300 -0.280 0.000 1.460 456 I CB -0.241 37.526 38.000 -0.388 0.000 1.137 456 I HN 0.174 nan 8.210 nan 0.000 0.443 457 K N 2.360 122.706 120.400 -0.089 0.000 2.366 457 K HA -0.187 4.134 4.320 0.000 0.000 0.202 457 K C 1.038 177.614 176.600 -0.040 0.000 1.045 457 K CA 1.316 57.581 56.287 -0.037 0.000 0.934 457 K CB -0.021 32.470 32.500 -0.015 0.000 0.746 457 K HN 0.226 nan 8.250 nan 0.000 0.470 458 K N 1.710 122.069 120.400 -0.069 0.000 2.878 458 K HA 0.008 4.328 4.320 0.000 0.000 0.242 458 K C -0.874 175.693 176.600 -0.055 0.000 0.985 458 K CA 0.317 56.567 56.287 -0.062 0.000 1.168 458 K CB -0.164 32.286 32.500 -0.083 0.000 0.993 458 K HN 0.191 nan 8.250 nan 0.000 0.476 459 T N -0.121 114.412 114.554 -0.035 0.000 0.541 459 T HA -0.100 4.250 4.350 0.000 0.000 0.774 459 T C -0.674 174.023 174.700 -0.005 0.000 0.992 459 T CA -0.233 61.862 62.100 -0.007 0.000 4.077 459 T CB -0.124 68.741 68.868 -0.004 0.000 2.303 459 T HN 0.537 nan 8.240 nan 0.000 0.398 467 P HA -0.106 nan 4.420 nan 0.000 0.218 467 P C 1.489 178.749 177.300 -0.067 0.000 1.148 467 P CA 1.181 64.254 63.100 -0.045 0.000 0.822 467 P CB 0.143 31.849 31.700 0.011 0.000 0.784 468 L N -1.514 119.684 121.223 -0.042 0.000 2.217 468 L HA -0.035 4.305 4.340 0.000 0.000 0.211 468 L C 2.087 178.896 176.870 -0.103 0.000 1.107 468 L CA 1.440 56.248 54.840 -0.055 0.000 0.783 468 L CB -1.066 40.977 42.059 -0.027 0.000 0.919 468 L HN -0.058 nan 8.230 nan 0.000 0.442 469 L N -1.555 119.598 121.223 -0.116 0.000 2.131 469 L HA -0.172 4.168 4.340 0.000 0.000 0.206 469 L C 2.442 179.192 176.870 -0.200 0.000 1.087 469 L CA 0.870 55.610 54.840 -0.167 0.000 0.767 469 L CB -0.124 41.904 42.059 -0.051 0.000 0.917 469 L HN 0.351 nan 8.230 nan 0.000 0.441 470 Q N -0.513 119.170 119.800 -0.195 0.000 2.170 470 Q HA -0.218 4.122 4.340 0.000 0.000 0.203 470 Q C 1.972 177.932 176.000 -0.068 0.000 0.976 470 Q CA 1.164 56.900 55.803 -0.113 0.000 0.858 470 Q CB 0.054 28.712 28.738 -0.133 0.000 0.907 470 Q HN 0.385 nan 8.270 nan 0.000 0.433 471 E N 0.729 120.871 120.200 -0.098 0.000 2.072 471 E HA -0.136 4.214 4.350 0.000 0.000 0.191 471 E C 1.998 178.530 176.600 -0.113 0.000 0.985 471 E CA 0.868 57.219 56.400 -0.080 0.000 0.801 471 E CB -0.172 29.483 29.700 -0.074 0.000 0.750 471 E HN 0.431 nan 8.360 nan 0.000 0.452 472 I N 0.049 120.483 120.570 -0.226 0.000 2.208 472 I HA -0.262 3.908 4.170 0.000 0.000 0.245 472 I C 0.928 176.891 176.117 -0.257 0.000 1.097 472 I CA 1.104 62.201 61.300 -0.338 0.000 1.363 472 I CB -0.205 37.418 38.000 -0.628 0.000 1.051 472 I HN 0.053 nan 8.210 nan 0.000 0.413 473 Y N 1.981 122.274 120.300 -0.012 0.000 2.882 473 Y HA 0.119 4.669 4.550 0.000 0.000 0.361 473 Y C 1.736 177.644 175.900 0.014 0.000 1.058 473 Y CA -1.035 57.066 58.100 0.001 0.000 1.575 473 Y CB -1.105 37.371 38.460 0.026 0.000 1.383 473 Y HN 0.191 nan 8.280 nan 0.000 0.515 474 K N -1.062 119.397 120.400 0.099 0.000 2.228 474 K HA -0.133 4.187 4.320 0.000 0.000 0.205 474 K C -0.343 176.312 176.600 0.091 0.000 1.045 474 K CA 1.624 57.952 56.287 0.068 0.000 0.931 474 K CB 0.128 32.643 32.500 0.026 0.000 0.727 474 K HN 0.167 nan 8.250 nan 0.000 0.458 475 D N 0.000 120.466 120.400 0.110 0.000 6.856 475 D HA 0.000 4.640 4.640 0.000 0.000 0.175 475 D CA 0.000 54.073 54.000 0.122 0.000 0.868 475 D CB 0.000 40.852 40.800 0.087 0.000 0.688 475 D HN 0.000 nan 8.370 nan 0.000 0.683