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 3b3k_1_B DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKTTDKSP FVIYDMNSLM DATA SEQUENCE MGEDKIKFKH ITPLQEQSKE VAIRIFQGCQ FRSVEAVQEI TEYAKSIPGF DATA SEQUENCE VNLDLNDQVT LLKYGVHEII YTMLASLMNK DGVLISEGQG FMTREFLKSL DATA SEQUENCE RKPFGDFMEP KFEFAVKFNA LELDDSDLAI FIAVIILSGD RPGLLNVKPI DATA SEQUENCE EDIQDNLLQA LELQLKLNHP ESSQLFAKLL QKMTDLRQIV TEHVQLLQVI DATA SEQUENCE KKTETDMSLH PLLQEIYKDL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 207 E HA 0.000 nan 4.350 nan 0.000 0.291 207 E C 0.000 176.597 176.600 -0.005 0.000 1.382 207 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 207 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 208 S N 0.900 116.594 115.700 -0.009 0.000 2.442 208 S HA -0.144 4.326 4.470 0.000 0.000 0.236 208 S C 1.769 176.365 174.600 -0.007 0.000 1.007 208 S CA 1.174 59.367 58.200 -0.012 0.000 0.965 208 S CB -0.041 63.149 63.200 -0.017 0.000 0.773 208 S HN 0.526 nan 8.310 nan 0.000 0.504 209 A N 2.022 124.839 122.820 -0.004 0.000 1.933 209 A HA -0.105 4.215 4.320 0.000 0.000 0.218 209 A C 1.811 179.397 177.584 0.004 0.000 1.175 209 A CA 1.803 53.840 52.037 -0.000 0.000 0.628 209 A CB -0.830 18.169 19.000 -0.000 0.000 0.814 209 A HN 0.573 nan 8.150 nan 0.000 0.444 210 D N -0.264 120.138 120.400 0.004 0.000 2.162 210 D HA 0.007 4.647 4.640 0.000 0.000 0.205 210 D C 1.928 178.238 176.300 0.015 0.000 0.964 210 D CA 0.737 54.741 54.000 0.008 0.000 0.847 210 D CB -0.208 40.595 40.800 0.005 0.000 0.988 210 D HN 0.409 nan 8.370 nan 0.000 0.480 211 L N 0.478 121.708 121.223 0.012 0.000 1.989 211 L HA -0.153 4.187 4.340 0.000 0.000 0.211 211 L C 2.466 179.350 176.870 0.023 0.000 1.071 211 L CA 1.039 55.889 54.840 0.016 0.000 0.749 211 L CB -0.433 41.626 42.059 -0.001 0.000 0.890 211 L HN -0.010 nan 8.230 nan 0.000 0.431 212 R N 0.269 120.776 120.500 0.012 0.000 2.105 212 R HA -0.149 4.192 4.340 0.000 0.000 0.239 212 R C 2.287 178.609 176.300 0.036 0.000 1.135 212 R CA 1.564 57.672 56.100 0.013 0.000 0.967 212 R CB -0.914 29.387 30.300 0.001 0.000 0.861 212 R HN 0.432 nan 8.270 nan 0.000 0.442 213 A N 0.994 123.836 122.820 0.038 0.000 1.898 213 A HA -0.130 4.191 4.320 0.000 0.000 0.216 213 A C 2.174 179.813 177.584 0.090 0.000 1.181 213 A CA 1.012 53.082 52.037 0.055 0.000 0.620 213 A CB -0.473 18.546 19.000 0.033 0.000 0.819 213 A HN 0.225 nan 8.150 nan 0.000 0.442 214 L N -0.189 121.082 121.223 0.080 0.000 2.083 214 L HA -0.024 4.316 4.340 0.000 0.000 0.209 214 L C 2.585 179.556 176.870 0.168 0.000 1.083 214 L CA 2.086 56.997 54.840 0.118 0.000 0.752 214 L CB -0.831 41.279 42.059 0.085 0.000 0.899 214 L HN 0.335 nan 8.230 nan 0.000 0.433 215 A N -0.678 122.217 122.820 0.124 0.000 1.877 215 A HA -0.201 4.119 4.320 0.000 0.000 0.216 215 A C 2.400 180.086 177.584 0.170 0.000 1.186 215 A CA 1.731 53.844 52.037 0.127 0.000 0.620 215 A CB -0.621 18.416 19.000 0.063 0.000 0.822 215 A HN 0.366 nan 8.150 nan 0.000 0.443 216 K N -0.434 120.059 120.400 0.156 0.000 2.097 216 K HA -0.193 4.127 4.320 0.000 0.000 0.206 216 K C 1.972 178.725 176.600 0.254 0.000 1.049 216 K CA 1.779 58.184 56.287 0.197 0.000 0.933 216 K CB -0.651 31.934 32.500 0.142 0.000 0.717 216 K HN 0.795 nan 8.250 nan 0.000 0.442 217 H N 0.661 119.815 119.070 0.139 0.000 2.267 217 H HA -0.109 4.448 4.556 0.001 0.000 0.297 217 H C 2.220 177.649 175.328 0.170 0.000 1.080 217 H CA 1.993 58.116 56.048 0.125 0.000 1.278 217 H CB -0.118 29.695 29.762 0.085 0.000 1.365 217 H HN 0.093 nan 8.280 nan 0.000 0.489 218 L N -0.123 121.176 121.223 0.126 0.000 2.042 218 L HA -0.242 4.098 4.340 0.000 0.000 0.210 218 L C 2.780 179.820 176.870 0.284 0.000 1.076 218 L CA 1.618 56.567 54.840 0.183 0.000 0.749 218 L CB -0.779 41.453 42.059 0.287 0.000 0.893 218 L HN 0.314 nan 8.230 nan 0.000 0.432 219 Y N 1.304 121.679 120.300 0.125 0.000 2.128 219 Y HA -0.325 4.225 4.550 0.000 0.000 0.284 219 Y C 2.218 178.201 175.900 0.140 0.000 1.154 219 Y CA 1.927 60.079 58.100 0.087 0.000 1.149 219 Y CB -0.415 38.066 38.460 0.034 0.000 0.976 219 Y HN 0.213 nan 8.280 nan 0.000 0.505 220 D N -0.434 119.967 120.400 0.001 0.000 2.116 220 D HA -0.186 4.454 4.640 0.000 0.000 0.193 220 D C 2.364 178.603 176.300 -0.102 0.000 0.998 220 D CA 1.966 55.906 54.000 -0.100 0.000 0.836 220 D CB -0.376 40.431 40.800 0.012 0.000 0.951 220 D HN 0.408 nan 8.370 nan 0.000 0.449 221 S N -0.450 115.219 115.700 -0.051 0.000 2.368 221 S HA -0.180 4.290 4.470 0.000 0.000 0.224 221 S C 1.848 176.512 174.600 0.107 0.000 1.029 221 S CA 0.711 58.925 58.200 0.023 0.000 0.988 221 S CB -0.597 62.630 63.200 0.044 0.000 0.838 221 S HN 0.377 nan 8.310 nan 0.000 0.462 222 Y N 2.547 122.852 120.300 0.009 0.000 2.114 222 Y HA -0.218 4.332 4.550 0.000 0.000 0.282 222 Y C 2.010 177.840 175.900 -0.116 0.000 1.165 222 Y CA 1.431 59.423 58.100 -0.179 0.000 1.148 222 Y CB -0.405 37.946 38.460 -0.181 0.000 0.972 222 Y HN 0.101 nan 8.280 nan 0.000 0.504 223 I N 0.707 121.268 120.570 -0.016 0.000 2.226 223 I HA -0.271 3.899 4.170 0.000 0.000 0.245 223 I C 1.904 177.930 176.117 -0.151 0.000 1.100 223 I CA 1.601 62.829 61.300 -0.120 0.000 1.374 223 I CB -1.099 36.746 38.000 -0.259 0.000 1.057 223 I HN 0.283 nan 8.210 nan 0.000 0.413 224 K N -0.300 120.010 120.400 -0.149 0.000 2.486 224 K HA 0.078 4.398 4.320 0.000 0.000 0.194 224 K C 2.050 178.521 176.600 -0.214 0.000 1.033 224 K CA 0.383 56.585 56.287 -0.142 0.000 1.004 224 K CB -0.057 32.382 32.500 -0.101 0.000 0.798 224 K HN 0.132 nan 8.250 nan 0.000 0.495 225 S N -0.288 115.202 115.700 -0.349 0.000 2.468 225 S HA 0.192 4.663 4.470 0.000 0.000 0.226 225 S C -0.150 173.922 174.600 -0.880 0.000 1.051 225 S CA -0.079 57.748 58.200 -0.621 0.000 0.943 225 S CB 0.195 62.921 63.200 -0.789 0.000 0.810 225 S HN 0.092 nan 8.310 nan 0.000 0.509 226 F N 1.623 121.360 119.950 -0.356 0.000 2.411 226 F HA 0.445 4.972 4.527 0.000 0.000 0.352 226 F C -1.736 173.912 175.800 -0.254 0.000 1.123 226 F CA -2.305 55.476 58.000 -0.365 0.000 1.044 226 F CB 0.989 39.616 39.000 -0.622 0.000 1.135 226 F HN -0.013 nan 8.300 nan 0.000 0.461 227 P HA -0.105 nan 4.420 nan 0.000 0.213 227 P C 0.150 177.454 177.300 0.006 0.000 1.170 227 P CA 0.956 64.046 63.100 -0.017 0.000 0.893 227 P CB 0.473 32.170 31.700 -0.005 0.000 0.784 228 L N 0.762 121.997 121.223 0.020 0.000 2.261 228 L HA 0.199 4.539 4.340 0.000 0.000 0.289 228 L C 0.508 177.388 176.870 0.017 0.000 1.059 228 L CA -0.501 54.354 54.840 0.025 0.000 0.816 228 L CB 0.432 42.508 42.059 0.029 0.000 1.191 228 L HN 0.117 nan 8.230 nan 0.000 0.431 229 T N -0.080 114.504 114.554 0.051 0.000 2.847 229 T HA 0.158 4.508 4.350 0.000 0.000 0.279 229 T C 0.913 175.683 174.700 0.117 0.000 0.984 229 T CA -0.702 61.463 62.100 0.109 0.000 0.988 229 T CB 1.669 70.637 68.868 0.166 0.000 1.040 229 T HN 0.586 nan 8.240 nan 0.000 0.528 230 K N -0.060 120.438 120.400 0.162 0.000 2.228 230 K HA 0.062 4.382 4.320 0.000 0.000 0.202 230 K C 2.296 178.962 176.600 0.109 0.000 1.051 230 K CA 0.830 57.193 56.287 0.125 0.000 0.960 230 K CB -0.653 31.928 32.500 0.135 0.000 0.743 230 K HN 0.698 nan 8.250 nan 0.000 0.458 231 A N 1.829 124.723 122.820 0.123 0.000 1.855 231 A HA -0.181 4.139 4.320 0.000 0.000 0.215 231 A C 2.034 179.669 177.584 0.086 0.000 1.191 231 A CA 1.717 53.814 52.037 0.100 0.000 0.613 231 A CB -0.489 18.580 19.000 0.115 0.000 0.829 231 A HN 0.359 nan 8.150 nan 0.000 0.442 232 K N -0.268 120.186 120.400 0.090 0.000 2.097 232 K HA -0.089 4.231 4.320 0.000 0.000 0.206 232 K C 2.050 178.694 176.600 0.073 0.000 1.049 232 K CA 1.346 57.678 56.287 0.075 0.000 0.933 232 K CB -0.317 32.225 32.500 0.070 0.000 0.717 232 K HN 0.357 nan 8.250 nan 0.000 0.442 233 A N 1.314 124.182 122.820 0.079 0.000 1.897 233 A HA -0.080 4.241 4.320 0.000 0.000 0.215 233 A C 2.061 179.696 177.584 0.086 0.000 1.181 233 A CA 0.924 53.011 52.037 0.084 0.000 0.620 233 A CB -0.366 18.682 19.000 0.080 0.000 0.821 233 A HN 0.196 nan 8.150 nan 0.000 0.443 234 R N -0.182 120.365 120.500 0.079 0.000 2.096 234 R HA -0.063 4.278 4.340 0.000 0.000 0.235 234 R C 2.406 178.740 176.300 0.058 0.000 1.127 234 R CA 1.368 57.509 56.100 0.070 0.000 0.968 234 R CB -1.137 29.200 30.300 0.061 0.000 0.861 234 R HN 0.530 nan 8.270 nan 0.000 0.440 235 A N 1.251 124.104 122.820 0.055 0.000 1.877 235 A HA -0.136 4.184 4.320 0.000 0.000 0.216 235 A C 2.326 179.935 177.584 0.041 0.000 1.186 235 A CA 1.287 53.351 52.037 0.043 0.000 0.620 235 A CB -0.534 18.492 19.000 0.044 0.000 0.822 235 A HN 0.193 nan 8.150 nan 0.000 0.443 236 I N -0.344 120.258 120.570 0.053 0.000 2.179 236 I HA -0.193 3.977 4.170 0.000 0.000 0.242 236 I C 1.756 177.900 176.117 0.045 0.000 1.088 236 I CA 0.528 61.861 61.300 0.054 0.000 1.357 236 I CB -0.486 37.561 38.000 0.079 0.000 1.051 236 I HN 0.293 nan 8.210 nan 0.000 0.409 237 L N 0.127 121.393 121.223 0.071 0.000 2.240 237 L HA -0.157 4.183 4.340 0.000 0.000 0.166 237 L C 2.463 179.341 176.870 0.012 0.000 0.893 237 L CA 1.070 55.953 54.840 0.070 0.000 1.058 237 L CB -0.395 41.740 42.059 0.126 0.000 1.371 237 L HN 0.341 nan 8.230 nan 0.000 0.480 238 T N -1.434 113.131 114.554 0.019 0.000 2.668 238 T HA -0.209 4.141 4.350 0.000 0.000 0.265 238 T C 1.033 175.730 174.700 -0.006 0.000 1.041 238 T CA 0.767 62.864 62.100 -0.005 0.000 1.160 238 T CB -1.569 67.311 68.868 0.020 0.000 0.857 238 T HN 0.685 nan 8.240 nan 0.000 0.455 239 G N 1.190 109.997 108.800 0.011 0.000 2.464 239 G HA2 0.177 4.137 3.960 0.000 0.000 0.231 239 G HA3 0.177 4.137 3.960 0.000 0.000 0.231 239 G C 0.558 175.457 174.900 -0.000 0.000 1.267 239 G CA 0.144 45.250 45.100 0.009 0.000 0.863 239 G HN 0.605 nan 8.290 nan 0.000 0.559 240 K N 0.381 120.779 120.400 -0.002 0.000 1.975 240 K HA -0.086 4.234 4.320 0.000 0.000 0.217 240 K C 1.135 177.735 176.600 0.000 0.000 1.037 240 K CA 1.455 57.739 56.287 -0.007 0.000 0.971 240 K CB -0.588 31.908 32.500 -0.006 0.000 0.749 240 K HN 0.483 nan 8.250 nan 0.000 0.444 241 T N 1.123 115.681 114.554 0.006 0.000 3.078 241 T HA -0.174 4.176 4.350 0.000 0.000 0.442 241 T C -0.230 174.476 174.700 0.011 0.000 0.774 241 T CA 1.055 63.162 62.100 0.012 0.000 2.261 241 T CB -1.506 67.373 68.868 0.019 0.000 1.629 241 T HN 0.466 nan 8.240 nan 0.000 0.552 242 T N 2.167 116.725 114.554 0.006 0.000 2.762 242 T HA 0.434 4.784 4.350 0.000 0.000 0.303 242 T C 0.614 175.321 174.700 0.011 0.000 0.977 242 T CA -0.225 61.878 62.100 0.006 0.000 0.961 242 T CB 0.342 69.208 68.868 -0.003 0.000 0.944 242 T HN 0.601 nan 8.240 nan 0.000 0.481 243 D N 3.774 124.184 120.400 0.017 0.000 2.480 243 D HA 0.055 4.695 4.640 0.000 0.000 0.276 243 D C -0.162 176.153 176.300 0.025 0.000 1.294 243 D CA -0.368 53.644 54.000 0.019 0.000 0.829 243 D CB 0.192 41.004 40.800 0.020 0.000 1.242 243 D HN 0.692 nan 8.370 nan 0.000 0.513 244 K N 0.340 120.757 120.400 0.029 0.000 2.675 244 K HA 0.174 4.494 4.320 0.000 0.000 0.274 244 K C -1.135 175.492 176.600 0.045 0.000 1.444 244 K CA -0.411 55.899 56.287 0.038 0.000 0.925 244 K CB 0.213 32.737 32.500 0.041 0.000 1.401 244 K HN -0.083 nan 8.250 nan 0.000 0.504 245 S N 2.767 118.491 115.700 0.040 0.000 2.579 245 S HA 0.330 4.801 4.470 0.000 0.000 0.275 245 S C -1.319 173.325 174.600 0.073 0.000 1.345 245 S CA -0.609 57.614 58.200 0.038 0.000 1.031 245 S CB 0.226 63.434 63.200 0.014 0.000 0.892 245 S HN 0.578 nan 8.310 nan 0.000 0.529 246 P HA 0.239 nan 4.420 nan 0.000 0.276 246 P C -1.112 176.297 177.300 0.181 0.000 1.261 246 P CA -0.503 62.686 63.100 0.149 0.000 0.800 246 P CB 0.306 32.107 31.700 0.168 0.000 1.066 247 F N 1.307 121.312 119.950 0.093 0.000 2.303 247 F HA 0.244 4.771 4.527 0.000 0.000 0.368 247 F C -0.087 175.791 175.800 0.131 0.000 1.105 247 F CA -0.695 57.357 58.000 0.087 0.000 1.153 247 F CB 0.194 39.231 39.000 0.061 0.000 1.362 247 F HN -0.052 nan 8.300 nan 0.000 0.511 248 V N 6.937 126.752 119.914 -0.165 0.000 2.872 248 V HA 0.001 4.121 4.120 0.000 0.000 0.307 248 V C 0.519 176.574 176.094 -0.065 0.000 1.072 248 V CA 0.193 62.507 62.300 0.023 0.000 1.148 248 V CB 0.909 32.764 31.823 0.053 0.000 0.954 248 V HN 0.553 nan 8.190 nan 0.000 0.490 249 I N 4.761 125.396 120.570 0.108 0.000 2.583 249 I HA 0.224 4.394 4.170 0.000 0.000 0.276 249 I C -0.063 175.979 176.117 -0.124 0.000 1.089 249 I CA -0.316 60.935 61.300 -0.082 0.000 1.103 249 I CB 0.767 38.805 38.000 0.064 0.000 1.209 249 I HN 0.834 nan 8.210 nan 0.000 0.484 250 Y N 1.243 121.431 120.300 -0.188 0.000 2.449 250 Y HA 0.502 5.052 4.550 0.000 0.000 0.254 250 Y C -0.002 175.676 175.900 -0.370 0.000 1.140 250 Y CA -0.438 57.566 58.100 -0.160 0.000 1.272 250 Y CB 0.247 38.662 38.460 -0.075 0.000 1.114 250 Y HN 0.211 nan 8.280 nan 0.000 0.525 251 D N -0.737 118.973 120.400 -1.149 0.000 2.626 251 D HA 0.171 4.811 4.640 0.000 0.000 0.278 251 D C 0.391 176.097 176.300 -0.992 0.000 1.211 251 D CA -0.618 52.833 54.000 -0.914 0.000 0.903 251 D CB 1.530 42.026 40.800 -0.507 0.000 1.408 251 D HN 0.000 nan 8.370 nan 0.000 0.454 252 M N 0.557 119.867 119.600 -0.483 0.000 2.159 252 M HA -0.023 4.458 4.480 0.000 0.000 0.263 252 M C 1.277 177.454 176.300 -0.204 0.000 1.063 252 M CA 1.849 57.024 55.300 -0.208 0.000 1.110 252 M CB -0.538 32.052 32.600 -0.017 0.000 1.374 252 M HN 0.358 nan 8.290 nan 0.000 0.411 253 N N -1.432 117.128 118.700 -0.233 0.000 2.216 253 N HA -0.091 4.649 4.740 0.000 0.000 0.183 253 N C 1.413 176.801 175.510 -0.204 0.000 1.017 253 N CA 1.191 54.143 53.050 -0.164 0.000 0.861 253 N CB 0.062 38.478 38.487 -0.119 0.000 0.986 253 N HN 0.296 nan 8.380 nan 0.000 0.428 254 S N 1.149 116.590 115.700 -0.432 0.000 2.368 254 S HA -0.119 4.351 4.470 0.000 0.000 0.225 254 S C 1.835 176.366 174.600 -0.115 0.000 1.030 254 S CA 0.710 58.658 58.200 -0.419 0.000 0.999 254 S CB -0.326 62.302 63.200 -0.953 0.000 0.844 254 S HN 0.212 nan 8.310 nan 0.000 0.459 255 L N 1.838 122.934 121.223 -0.212 0.000 1.976 255 L HA -0.064 4.276 4.340 0.000 0.000 0.209 255 L C 2.220 179.087 176.870 -0.004 0.000 1.071 255 L CA 1.815 56.627 54.840 -0.046 0.000 0.746 255 L CB -0.750 41.311 42.059 0.004 0.000 0.890 255 L HN 0.190 nan 8.230 nan 0.000 0.432 256 M N -0.778 118.807 119.600 -0.025 0.000 2.126 256 M HA -0.211 4.270 4.480 0.000 0.000 0.259 256 M C 1.899 178.199 176.300 0.000 0.000 1.073 256 M CA 1.571 56.866 55.300 -0.009 0.000 1.103 256 M CB -1.287 31.305 32.600 -0.013 0.000 1.284 256 M HN 0.216 nan 8.290 nan 0.000 0.420 257 M N 0.415 120.025 119.600 0.017 0.000 3.553 257 M HA 0.039 4.520 4.480 0.000 0.000 0.174 257 M C 0.902 177.281 176.300 0.132 0.000 1.500 257 M CA 0.298 55.633 55.300 0.060 0.000 1.615 257 M CB -1.073 31.570 32.600 0.072 0.000 1.423 257 M HN 0.549 nan 8.290 nan 0.000 0.445 258 G N -0.580 108.207 108.800 -0.022 0.000 4.195 258 G HA2 -0.055 3.905 3.960 0.000 0.000 0.150 258 G HA3 -0.055 3.905 3.960 0.000 0.000 0.150 258 G C 0.732 175.428 174.900 -0.340 0.000 1.058 258 G CA -0.329 44.553 45.100 -0.364 0.000 0.859 258 G HN 0.480 nan 8.290 nan 0.000 0.547 259 E N 0.613 120.732 120.200 -0.134 0.000 2.418 259 E HA -0.052 4.298 4.350 0.000 0.000 0.197 259 E C 1.022 177.595 176.600 -0.045 0.000 1.026 259 E CA 0.815 57.167 56.400 -0.080 0.000 0.862 259 E CB 0.073 29.758 29.700 -0.025 0.000 0.799 259 E HN 0.316 nan 8.360 nan 0.000 0.518 260 D N -0.094 120.259 120.400 -0.079 0.000 2.340 260 D HA 0.047 4.687 4.640 0.000 0.000 0.217 260 D C 0.516 176.764 176.300 -0.086 0.000 1.081 260 D CA 0.301 54.267 54.000 -0.056 0.000 0.842 260 D CB 0.406 41.181 40.800 -0.040 0.000 0.934 260 D HN 0.095 nan 8.370 nan 0.000 0.511 261 K N -0.241 120.063 120.400 -0.159 0.000 2.554 261 K HA 0.166 4.486 4.320 0.000 0.000 0.211 261 K C -0.135 176.341 176.600 -0.207 0.000 1.226 261 K CA -0.391 55.788 56.287 -0.180 0.000 1.025 261 K CB 1.789 34.151 32.500 -0.230 0.000 1.021 261 K HN -0.049 nan 8.250 nan 0.000 0.600 262 I N 1.529 121.985 120.570 -0.190 0.000 2.404 262 I HA 0.187 4.357 4.170 0.000 0.000 0.293 262 I C -0.441 175.672 176.117 -0.005 0.000 0.992 262 I CA -1.042 60.180 61.300 -0.130 0.000 1.149 262 I CB 1.345 39.245 38.000 -0.167 0.000 1.315 262 I HN -0.214 nan 8.210 nan 0.000 0.446 263 K N 6.760 127.171 120.400 0.019 0.000 1.948 263 K HA 0.065 4.386 4.320 0.000 0.000 0.231 263 K C -1.544 175.137 176.600 0.135 0.000 1.136 263 K CA 0.575 56.893 56.287 0.052 0.000 1.185 263 K CB -0.696 31.828 32.500 0.041 0.000 1.090 263 K HN 0.413 nan 8.250 nan 0.000 0.302 264 F N 3.641 123.549 119.950 -0.070 0.000 2.493 264 F HA 0.338 4.865 4.527 0.000 0.000 0.329 264 F C -0.616 175.115 175.800 -0.115 0.000 1.126 264 F CA -1.370 56.575 58.000 -0.092 0.000 0.937 264 F CB 1.308 40.260 39.000 -0.081 0.000 1.146 264 F HN 0.365 nan 8.300 nan 0.000 0.442 265 K N 4.606 124.567 120.400 -0.732 0.000 2.385 265 K HA 0.367 4.687 4.320 0.000 0.000 0.229 265 K C -0.879 175.114 176.600 -1.011 0.000 1.089 265 K CA -0.275 55.595 56.287 -0.696 0.000 1.060 265 K CB 0.815 33.099 32.500 -0.361 0.000 1.698 265 K HN 0.911 nan 8.250 nan 0.000 0.469 266 H N 1.021 119.362 119.070 -1.216 0.000 1.754 266 H HA 0.359 4.915 4.556 0.000 0.000 0.125 266 H C -1.096 173.979 175.328 -0.421 0.000 1.153 266 H CA 0.053 55.590 56.048 -0.851 0.000 0.855 266 H CB 0.582 29.734 29.762 -1.017 0.000 0.500 266 H HN 0.434 nan 8.280 nan 0.000 0.250 267 I N 1.299 121.571 120.570 -0.496 0.000 3.066 267 I HA 0.484 4.654 4.170 0.000 0.000 0.307 267 I C -1.173 174.990 176.117 0.077 0.000 1.366 267 I CA -0.260 60.911 61.300 -0.215 0.000 0.972 267 I CB 2.151 39.994 38.000 -0.261 0.000 1.307 267 I HN 0.513 nan 8.210 nan 0.000 0.470 268 T N 1.319 115.884 114.554 0.018 0.000 2.940 268 T HA 0.628 4.978 4.350 0.000 0.000 0.288 268 T C -2.846 171.872 174.700 0.030 0.000 1.045 268 T CA -2.066 60.062 62.100 0.046 0.000 1.018 268 T CB 1.493 70.362 68.868 0.003 0.000 1.151 268 T HN 0.392 nan 8.240 nan 0.000 0.529 269 P HA 0.218 nan 4.420 nan 0.000 0.261 269 P C -0.845 176.458 177.300 0.005 0.000 1.203 269 P CA 0.089 63.196 63.100 0.011 0.000 0.767 269 P CB -0.040 31.660 31.700 0.001 0.000 0.785 270 L N 2.978 124.206 121.223 0.008 0.000 2.435 270 L HA 0.218 4.558 4.340 0.000 0.000 0.259 270 L C -0.006 176.869 176.870 0.009 0.000 1.563 270 L CA -0.289 54.553 54.840 0.003 0.000 0.789 270 L CB 1.257 43.313 42.059 -0.004 0.000 0.989 270 L HN 0.227 nan 8.230 nan 0.000 0.522 271 Q N 3.878 123.685 119.800 0.012 0.000 2.466 271 Q HA 0.399 4.739 4.340 0.000 0.000 0.242 271 Q C -0.672 175.336 176.000 0.014 0.000 1.046 271 Q CA 0.068 55.881 55.803 0.016 0.000 0.841 271 Q CB 0.635 29.386 28.738 0.023 0.000 1.193 271 Q HN 0.445 nan 8.270 nan 0.000 0.508 272 E N 3.448 123.656 120.200 0.013 0.000 2.503 272 E HA 0.046 4.396 4.350 0.000 0.000 0.304 272 E C -0.717 175.890 176.600 0.011 0.000 1.096 272 E CA -0.234 56.174 56.400 0.012 0.000 0.621 272 E CB -0.634 29.072 29.700 0.009 0.000 1.270 272 E HN 0.426 nan 8.360 nan 0.000 0.404 273 Q N -0.648 119.161 119.800 0.014 0.000 2.468 273 Q HA -0.185 4.155 4.340 0.000 0.000 0.256 273 Q C -0.403 175.604 176.000 0.011 0.000 0.984 273 Q CA 1.715 57.526 55.803 0.013 0.000 1.110 273 Q CB -1.994 26.751 28.738 0.011 0.000 1.527 273 Q HN 0.541 nan 8.270 nan 0.000 0.535 274 S N -0.131 115.576 115.700 0.011 0.000 2.216 274 S HA 0.566 5.036 4.470 0.000 0.000 0.156 274 S C -1.050 173.557 174.600 0.012 0.000 1.665 274 S CA -0.028 58.177 58.200 0.008 0.000 1.262 274 S CB 0.251 63.453 63.200 0.003 0.000 1.207 274 S HN 0.343 nan 8.310 nan 0.000 0.427 275 K N 1.531 121.942 120.400 0.018 0.000 7.329 275 K HA -0.132 4.188 4.320 0.000 0.000 0.591 275 K C -1.037 175.578 176.600 0.025 0.000 2.583 275 K CA 0.670 56.973 56.287 0.027 0.000 2.016 275 K CB -0.158 32.356 32.500 0.024 0.000 2.225 275 K HN 0.526 nan 8.250 nan 0.000 0.215 276 E N 2.320 122.535 120.200 0.026 0.000 2.250 276 E HA 0.241 4.591 4.350 0.000 0.000 0.269 276 E C 0.857 177.453 176.600 -0.007 0.000 1.018 276 E CA -0.082 56.326 56.400 0.014 0.000 0.873 276 E CB 1.295 31.005 29.700 0.015 0.000 1.134 276 E HN 0.339 nan 8.360 nan 0.000 0.403 277 V N 1.247 121.158 119.914 -0.006 0.000 2.427 277 V HA -0.225 3.895 4.120 0.000 0.000 0.248 277 V C 2.044 178.069 176.094 -0.115 0.000 1.051 277 V CA 2.275 64.568 62.300 -0.012 0.000 1.048 277 V CB -0.719 31.135 31.823 0.052 0.000 0.666 277 V HN 0.766 nan 8.190 nan 0.000 0.456 278 A N -0.206 122.505 122.820 -0.182 0.000 1.972 278 A HA -0.111 4.210 4.320 0.000 0.000 0.219 278 A C 2.154 179.230 177.584 -0.845 0.000 1.169 278 A CA 1.690 53.453 52.037 -0.457 0.000 0.635 278 A CB -0.439 18.395 19.000 -0.278 0.000 0.810 278 A HN 0.536 nan 8.150 nan 0.000 0.446 279 I N -1.972 118.335 120.570 -0.438 0.000 2.703 279 I HA -0.062 4.108 4.170 0.000 0.000 0.259 279 I C 2.622 178.695 176.117 -0.073 0.000 1.151 279 I CA 0.553 61.688 61.300 -0.275 0.000 1.470 279 I CB -0.203 37.782 38.000 -0.026 0.000 1.112 279 I HN 0.218 nan 8.210 nan 0.000 0.437 280 R N 0.861 121.339 120.500 -0.036 0.000 2.115 280 R HA -0.045 4.295 4.340 0.000 0.000 0.230 280 R C 2.244 178.575 176.300 0.052 0.000 1.111 280 R CA 1.265 57.410 56.100 0.074 0.000 0.976 280 R CB -0.048 30.295 30.300 0.072 0.000 0.870 280 R HN 0.321 nan 8.270 nan 0.000 0.445 281 I N -0.516 120.025 120.570 -0.048 0.000 2.233 281 I HA -0.243 3.927 4.170 0.000 0.000 0.243 281 I C 1.999 178.126 176.117 0.017 0.000 1.093 281 I CA 0.854 62.131 61.300 -0.039 0.000 1.380 281 I CB -0.304 37.652 38.000 -0.073 0.000 1.067 281 I HN 0.106 nan 8.210 nan 0.000 0.413 282 F N 2.228 122.061 119.950 -0.195 0.000 2.046 282 F HA -0.284 4.243 4.527 0.000 0.000 0.297 282 F C 2.665 178.441 175.800 -0.041 0.000 1.123 282 F CA 1.835 59.762 58.000 -0.122 0.000 1.199 282 F CB -0.620 38.218 39.000 -0.271 0.000 0.972 282 F HN 0.036 nan 8.300 nan 0.000 0.474 283 Q N -0.121 119.626 119.800 -0.088 0.000 2.197 283 Q HA -0.186 4.155 4.340 0.000 0.000 0.207 283 Q C 2.435 178.249 176.000 -0.311 0.000 0.984 283 Q CA 1.338 57.014 55.803 -0.211 0.000 0.869 283 Q CB -0.885 27.881 28.738 0.046 0.000 0.906 283 Q HN 0.644 nan 8.270 nan 0.000 0.426 284 G N 0.086 108.807 108.800 -0.133 0.000 2.422 284 G HA2 -0.223 3.737 3.960 0.000 0.000 0.218 284 G HA3 -0.223 3.737 3.960 0.000 0.000 0.218 284 G C 1.358 176.226 174.900 -0.053 0.000 1.140 284 G CA 0.745 45.820 45.100 -0.041 0.000 0.775 284 G HN 0.373 nan 8.290 nan 0.000 0.545 285 C N 0.193 119.431 119.300 -0.103 0.000 2.481 285 C HA 0.086 4.547 4.460 0.000 0.000 0.275 285 C C 2.837 177.730 174.990 -0.162 0.000 1.419 285 C CA 0.308 59.285 59.018 -0.068 0.000 1.773 285 C CB -0.275 27.495 27.740 0.050 0.000 1.862 285 C HN 0.389 nan 8.230 nan 0.000 0.530 286 Q N -0.128 119.465 119.800 -0.344 0.000 2.096 286 Q HA -0.062 4.279 4.340 0.000 0.000 0.197 286 Q C 1.950 177.712 176.000 -0.395 0.000 0.964 286 Q CA 1.181 56.733 55.803 -0.418 0.000 0.838 286 Q CB -0.712 27.651 28.738 -0.624 0.000 0.906 286 Q HN 0.732 nan 8.270 nan 0.000 0.444 287 F N 2.363 121.963 119.950 -0.583 0.000 2.069 287 F HA -0.272 4.255 4.527 0.000 0.000 0.298 287 F C 2.484 178.186 175.800 -0.164 0.000 1.113 287 F CA 1.936 59.693 58.000 -0.405 0.000 1.214 287 F CB -0.121 38.684 39.000 -0.325 0.000 0.978 287 F HN 0.001 nan 8.300 nan 0.000 0.474 288 R N 1.187 121.817 120.500 0.217 0.000 2.105 288 R HA -0.154 4.186 4.340 0.000 0.000 0.239 288 R C 2.314 178.584 176.300 -0.051 0.000 1.135 288 R CA 2.093 58.273 56.100 0.132 0.000 0.967 288 R CB -1.428 28.952 30.300 0.134 0.000 0.861 288 R HN 0.459 nan 8.270 nan 0.000 0.442 289 S N -1.017 114.621 115.700 -0.104 0.000 2.447 289 S HA -0.037 4.433 4.470 0.000 0.000 0.233 289 S C 1.931 176.441 174.600 -0.151 0.000 1.006 289 S CA 0.962 59.074 58.200 -0.145 0.000 0.957 289 S CB -0.319 62.782 63.200 -0.164 0.000 0.773 289 S HN 0.111 nan 8.310 nan 0.000 0.507 290 V N 1.869 121.684 119.914 -0.164 0.000 2.591 290 V HA -0.066 4.055 4.120 0.000 0.000 0.249 290 V C 2.656 178.649 176.094 -0.168 0.000 1.053 290 V CA 1.724 63.937 62.300 -0.145 0.000 1.068 290 V CB -0.586 31.167 31.823 -0.117 0.000 0.689 290 V HN 0.549 nan 8.190 nan 0.000 0.462 291 E N 0.420 120.501 120.200 -0.198 0.000 2.047 291 E HA -0.171 4.180 4.350 0.000 0.000 0.191 291 E C 2.380 178.927 176.600 -0.088 0.000 0.987 291 E CA 1.274 57.586 56.400 -0.147 0.000 0.799 291 E CB -0.320 29.321 29.700 -0.098 0.000 0.752 291 E HN 0.574 nan 8.360 nan 0.000 0.449 292 A N 1.200 123.976 122.820 -0.073 0.000 1.883 292 A HA -0.182 4.138 4.320 0.000 0.000 0.217 292 A C 2.538 180.099 177.584 -0.038 0.000 1.186 292 A CA 1.407 53.423 52.037 -0.033 0.000 0.624 292 A CB -0.923 18.032 19.000 -0.075 0.000 0.822 292 A HN 0.131 nan 8.150 nan 0.000 0.444 293 V N -0.053 119.808 119.914 -0.089 0.000 2.380 293 V HA -0.325 3.796 4.120 0.000 0.000 0.251 293 V C 2.766 178.822 176.094 -0.064 0.000 1.063 293 V CA 2.546 64.794 62.300 -0.087 0.000 1.055 293 V CB -0.713 31.046 31.823 -0.106 0.000 0.657 293 V HN 0.765 nan 8.190 nan 0.000 0.455 294 Q N 0.205 119.960 119.800 -0.074 0.000 2.123 294 Q HA -0.162 4.178 4.340 0.000 0.000 0.199 294 Q C 2.061 178.005 176.000 -0.093 0.000 0.966 294 Q CA 1.766 57.522 55.803 -0.079 0.000 0.845 294 Q CB -0.186 28.498 28.738 -0.089 0.000 0.907 294 Q HN 0.751 nan 8.270 nan 0.000 0.439 295 E N -0.320 119.823 120.200 -0.096 0.000 2.152 295 E HA -0.093 4.257 4.350 0.000 0.000 0.192 295 E C 1.940 178.425 176.600 -0.193 0.000 0.983 295 E CA 1.059 57.337 56.400 -0.204 0.000 0.818 295 E CB -0.060 29.527 29.700 -0.187 0.000 0.758 295 E HN 0.419 nan 8.360 nan 0.000 0.467 296 I N 1.247 121.839 120.570 0.036 0.000 2.286 296 I HA -0.199 3.971 4.170 0.000 0.000 0.245 296 I C 2.299 178.427 176.117 0.018 0.000 1.104 296 I CA 1.029 62.418 61.300 0.148 0.000 1.397 296 I CB -0.328 37.745 38.000 0.121 0.000 1.072 296 I HN 0.058 nan 8.210 nan 0.000 0.417 297 T N 0.019 114.546 114.554 -0.044 0.000 2.759 297 T HA -0.224 4.127 4.350 0.000 0.000 0.269 297 T C 1.851 176.486 174.700 -0.107 0.000 1.042 297 T CA 1.352 63.406 62.100 -0.077 0.000 1.140 297 T CB -0.211 68.630 68.868 -0.044 0.000 0.864 297 T HN 0.376 nan 8.240 nan 0.000 0.455 298 E N -0.211 119.928 120.200 -0.102 0.000 2.106 298 E HA -0.128 4.222 4.350 0.000 0.000 0.192 298 E C 1.978 178.513 176.600 -0.109 0.000 0.984 298 E CA 0.844 57.178 56.400 -0.110 0.000 0.806 298 E CB -0.136 29.479 29.700 -0.141 0.000 0.750 298 E HN 0.601 nan 8.360 nan 0.000 0.458 299 Y N 0.793 120.945 120.300 -0.245 0.000 2.293 299 Y HA -0.073 4.477 4.550 0.000 0.000 0.291 299 Y C 1.993 177.786 175.900 -0.178 0.000 1.137 299 Y CA 1.249 59.232 58.100 -0.194 0.000 1.202 299 Y CB -0.465 37.923 38.460 -0.119 0.000 0.990 299 Y HN 0.055 nan 8.280 nan 0.000 0.537 300 A N 0.554 123.156 122.820 -0.364 0.000 1.940 300 A HA -0.198 4.122 4.320 0.000 0.000 0.219 300 A C 2.037 179.176 177.584 -0.742 0.000 1.176 300 A CA 1.788 53.362 52.037 -0.771 0.000 0.631 300 A CB -0.542 17.837 19.000 -1.035 0.000 0.814 300 A HN 0.501 nan 8.150 nan 0.000 0.446 301 K N 0.389 120.574 120.400 -0.357 0.000 2.569 301 K HA 0.011 4.331 4.320 0.000 0.000 0.193 301 K C 1.435 178.008 176.600 -0.046 0.000 1.026 301 K CA 0.809 57.061 56.287 -0.059 0.000 1.093 301 K CB -0.035 32.475 32.500 0.017 0.000 0.849 301 K HN 0.634 nan 8.250 nan 0.000 0.509 302 S N -0.268 115.334 115.700 -0.163 0.000 2.520 302 S HA 0.163 4.633 4.470 0.000 0.000 0.219 302 S C 0.650 175.264 174.600 0.024 0.000 1.028 302 S CA -0.507 57.652 58.200 -0.068 0.000 0.921 302 S CB 0.032 63.124 63.200 -0.179 0.000 0.844 302 S HN 0.079 nan 8.310 nan 0.000 0.495 303 I N 3.612 124.100 120.570 -0.137 0.000 2.517 303 I HA 0.229 4.399 4.170 0.000 0.000 0.285 303 I C -2.476 173.697 176.117 0.093 0.000 1.106 303 I CA -2.164 59.115 61.300 -0.035 0.000 1.402 303 I CB 0.522 38.453 38.000 -0.116 0.000 1.399 303 I HN 0.028 nan 8.210 nan 0.000 0.535 304 P HA 0.002 nan 4.420 nan 0.000 0.256 304 P C 0.785 178.125 177.300 0.067 0.000 1.189 304 P CA 0.818 63.947 63.100 0.048 0.000 0.808 304 P CB 0.345 32.043 31.700 -0.002 0.000 0.793 305 G N 2.962 111.804 108.800 0.070 0.000 2.307 305 G HA2 -0.341 3.619 3.960 0.000 0.000 0.210 305 G HA3 -0.341 3.619 3.960 0.000 0.000 0.210 305 G C 0.862 175.800 174.900 0.064 0.000 1.005 305 G CA 0.028 45.160 45.100 0.054 0.000 0.634 305 G HN 0.455 nan 8.290 nan 0.000 0.496 306 F N 2.467 122.412 119.950 -0.009 0.000 2.091 306 F HA -0.107 4.420 4.527 -0.000 0.000 0.299 306 F C 2.796 178.590 175.800 -0.009 0.000 1.103 306 F CA 3.502 61.495 58.000 -0.011 0.000 1.228 306 F CB -0.218 38.766 39.000 -0.026 0.000 0.984 306 F HN 0.470 nan 8.300 nan 0.000 0.477 307 V N -2.086 117.896 119.914 0.115 0.000 2.970 307 V HA -0.175 3.946 4.120 0.000 0.000 0.260 307 V C 1.479 177.537 176.094 -0.060 0.000 1.100 307 V CA 2.131 64.446 62.300 0.026 0.000 1.122 307 V CB -1.373 30.509 31.823 0.097 0.000 0.721 307 V HN 0.422 nan 8.190 nan 0.000 0.483 308 N N 0.285 118.952 118.700 -0.055 0.000 2.494 308 N HA 0.220 4.960 4.740 0.000 0.000 0.182 308 N C 0.478 175.932 175.510 -0.093 0.000 1.076 308 N CA -0.015 53.002 53.050 -0.056 0.000 0.908 308 N CB -0.080 38.389 38.487 -0.029 0.000 0.967 308 N HN 0.459 nan 8.380 nan 0.000 0.449 309 L N 0.719 121.843 121.223 -0.166 0.000 2.472 309 L HA 0.048 4.388 4.340 0.000 0.000 0.260 309 L C 0.729 177.503 176.870 -0.159 0.000 1.209 309 L CA -0.572 54.160 54.840 -0.180 0.000 0.817 309 L CB 0.233 42.120 42.059 -0.286 0.000 1.106 309 L HN 0.160 nan 8.230 nan 0.000 0.479 310 D N 0.940 121.269 120.400 -0.117 0.000 2.533 310 D HA -0.077 4.564 4.640 0.000 0.000 0.236 310 D C 0.843 177.080 176.300 -0.106 0.000 1.137 310 D CA 0.054 54.003 54.000 -0.086 0.000 0.867 310 D CB 1.032 41.795 40.800 -0.060 0.000 1.170 310 D HN 0.288 nan 8.370 nan 0.000 0.474 311 L N 4.540 125.716 121.223 -0.078 0.000 2.043 311 L HA -0.223 4.117 4.340 0.000 0.000 0.212 311 L C 2.254 179.092 176.870 -0.052 0.000 1.075 311 L CA 1.308 56.107 54.840 -0.069 0.000 0.752 311 L CB -0.656 41.381 42.059 -0.038 0.000 0.891 311 L HN 0.515 nan 8.230 nan 0.000 0.432 312 N N -0.303 118.376 118.700 -0.035 0.000 2.069 312 N HA -0.196 4.544 4.740 0.000 0.000 0.191 312 N C 1.457 176.962 175.510 -0.009 0.000 1.031 312 N CA 1.647 54.689 53.050 -0.013 0.000 0.852 312 N CB -0.334 38.150 38.487 -0.005 0.000 1.018 312 N HN 0.379 nan 8.380 nan 0.000 0.423 313 D N 1.174 121.553 120.400 -0.035 0.000 2.144 313 D HA -0.103 4.537 4.640 0.000 0.000 0.199 313 D C 2.003 178.276 176.300 -0.045 0.000 0.984 313 D CA 0.717 54.699 54.000 -0.029 0.000 0.834 313 D CB -0.215 40.552 40.800 -0.055 0.000 0.955 313 D HN 0.403 nan 8.370 nan 0.000 0.465 314 Q N 0.231 119.945 119.800 -0.144 0.000 2.061 314 Q HA -0.121 4.220 4.340 0.000 0.000 0.204 314 Q C 2.386 178.449 176.000 0.105 0.000 0.984 314 Q CA 1.054 56.746 55.803 -0.185 0.000 0.846 314 Q CB -0.090 28.469 28.738 -0.298 0.000 0.902 314 Q HN 0.173 nan 8.270 nan 0.000 0.421 315 V N 0.507 120.458 119.914 0.061 0.000 2.343 315 V HA -0.254 3.866 4.120 0.000 0.000 0.247 315 V C 2.192 178.337 176.094 0.085 0.000 1.051 315 V CA 2.134 64.479 62.300 0.074 0.000 1.036 315 V CB -0.769 31.076 31.823 0.036 0.000 0.654 315 V HN 0.437 nan 8.190 nan 0.000 0.451 316 T N 0.276 114.889 114.554 0.099 0.000 2.821 316 T HA -0.077 4.273 4.350 0.000 0.000 0.267 316 T C 1.869 176.710 174.700 0.235 0.000 1.046 316 T CA 1.323 63.526 62.100 0.171 0.000 1.139 316 T CB -0.230 68.746 68.868 0.180 0.000 0.871 316 T HN 0.294 nan 8.240 nan 0.000 0.454 317 L N 0.190 121.534 121.223 0.202 0.000 2.046 317 L HA -0.064 4.276 4.340 0.000 0.000 0.208 317 L C 2.364 179.362 176.870 0.213 0.000 1.077 317 L CA 0.748 55.729 54.840 0.234 0.000 0.747 317 L CB -0.496 41.741 42.059 0.297 0.000 0.896 317 L HN 0.235 nan 8.230 nan 0.000 0.432 318 L N 0.205 121.545 121.223 0.195 0.000 2.044 318 L HA -0.181 4.159 4.340 0.000 0.000 0.205 318 L C 2.568 179.465 176.870 0.044 0.000 1.075 318 L CA 1.665 56.569 54.840 0.108 0.000 0.747 318 L CB -0.955 41.167 42.059 0.104 0.000 0.903 318 L HN 0.207 nan 8.230 nan 0.000 0.435 319 K N -1.230 119.174 120.400 0.007 0.000 2.074 319 K HA -0.238 4.082 4.320 0.000 0.000 0.209 319 K C 1.865 178.357 176.600 -0.180 0.000 1.048 319 K CA 1.908 58.118 56.287 -0.128 0.000 0.926 319 K CB -0.280 32.074 32.500 -0.242 0.000 0.713 319 K HN 0.307 nan 8.250 nan 0.000 0.444 320 Y N -1.254 119.099 120.300 0.088 0.000 2.466 320 Y HA 0.183 4.733 4.550 0.000 0.000 0.272 320 Y C 1.918 177.872 175.900 0.089 0.000 1.169 320 Y CA 0.249 58.405 58.100 0.093 0.000 1.285 320 Y CB 1.043 39.543 38.460 0.067 0.000 1.078 320 Y HN 0.237 nan 8.280 nan 0.000 0.523 321 G N -1.712 107.193 108.800 0.174 0.000 2.944 321 G HA2 -0.001 3.959 3.960 0.000 0.000 0.220 321 G HA3 -0.001 3.959 3.960 0.000 0.000 0.220 321 G C 1.414 176.335 174.900 0.035 0.000 1.100 321 G CA 0.168 45.332 45.100 0.107 0.000 0.780 321 G HN 0.154 nan 8.290 nan 0.000 0.539 322 V N 1.038 120.950 119.914 -0.003 0.000 2.287 322 V HA -0.242 3.879 4.120 0.000 0.000 0.248 322 V C 2.511 178.473 176.094 -0.220 0.000 1.053 322 V CA 2.383 64.608 62.300 -0.125 0.000 1.027 322 V CB -0.603 31.105 31.823 -0.192 0.000 0.646 322 V HN 0.484 nan 8.190 nan 0.000 0.447 323 H N -0.131 118.885 119.070 -0.091 0.000 2.353 323 H HA -0.135 4.421 4.556 0.000 0.000 0.300 323 H C 2.341 177.570 175.328 -0.165 0.000 1.090 323 H CA 1.828 57.775 56.048 -0.168 0.000 1.327 323 H CB -0.064 29.714 29.762 0.028 0.000 1.383 323 H HN 0.516 nan 8.280 nan 0.000 0.508 324 E N 0.060 120.300 120.200 0.067 0.000 2.110 324 E HA -0.131 4.219 4.350 0.000 0.000 0.193 324 E C 1.805 178.353 176.600 -0.088 0.000 0.988 324 E CA 0.827 57.235 56.400 0.014 0.000 0.804 324 E CB 0.112 29.811 29.700 -0.000 0.000 0.745 324 E HN 0.390 nan 8.360 nan 0.000 0.458 325 I N 0.933 121.428 120.570 -0.126 0.000 2.202 325 I HA -0.234 3.936 4.170 0.000 0.000 0.242 325 I C 2.380 178.368 176.117 -0.215 0.000 1.091 325 I CA 1.271 62.475 61.300 -0.160 0.000 1.368 325 I CB -0.861 37.064 38.000 -0.126 0.000 1.058 325 I HN 0.170 nan 8.210 nan 0.000 0.410 326 I N -0.100 120.287 120.570 -0.306 0.000 2.208 326 I HA -0.343 3.827 4.170 0.000 0.000 0.245 326 I C 2.558 178.429 176.117 -0.410 0.000 1.097 326 I CA 1.654 62.707 61.300 -0.412 0.000 1.363 326 I CB -0.470 37.179 38.000 -0.584 0.000 1.051 326 I HN 0.119 nan 8.210 nan 0.000 0.413 327 Y N 0.620 120.817 120.300 -0.171 0.000 2.373 327 Y HA -0.144 4.407 4.550 0.000 0.000 0.293 327 Y C 2.802 178.649 175.900 -0.089 0.000 1.129 327 Y CA 1.024 59.020 58.100 -0.173 0.000 1.226 327 Y CB -1.239 37.056 38.460 -0.274 0.000 1.000 327 Y HN 0.111 nan 8.280 nan 0.000 0.549 328 T N -0.206 114.342 114.554 -0.010 0.000 2.737 328 T HA -0.162 4.188 4.350 0.000 0.000 0.265 328 T C 1.961 176.623 174.700 -0.063 0.000 1.038 328 T CA 1.493 63.545 62.100 -0.080 0.000 1.144 328 T CB -0.251 68.593 68.868 -0.040 0.000 0.866 328 T HN 0.274 nan 8.240 nan 0.000 0.434 329 M N 0.365 119.910 119.600 -0.092 0.000 2.349 329 M HA 0.131 4.612 4.480 0.000 0.000 0.266 329 M C 2.211 178.464 176.300 -0.078 0.000 1.076 329 M CA 0.855 56.093 55.300 -0.103 0.000 1.126 329 M CB -0.392 32.059 32.600 -0.248 0.000 1.392 329 M HN 0.170 nan 8.290 nan 0.000 0.440 330 L N 0.239 121.411 121.223 -0.086 0.000 2.079 330 L HA -0.194 4.146 4.340 0.000 0.000 0.210 330 L C 2.682 179.517 176.870 -0.058 0.000 1.081 330 L CA 1.358 56.150 54.840 -0.080 0.000 0.752 330 L CB -0.556 41.464 42.059 -0.065 0.000 0.896 330 L HN 0.297 nan 8.230 nan 0.000 0.433 331 A N -1.268 121.542 122.820 -0.015 0.000 2.019 331 A HA -0.183 4.137 4.320 0.000 0.000 0.219 331 A C 2.372 179.980 177.584 0.040 0.000 1.164 331 A CA 1.859 53.892 52.037 -0.007 0.000 0.644 331 A CB -0.398 18.588 19.000 -0.023 0.000 0.805 331 A HN 0.436 nan 8.150 nan 0.000 0.449 332 S N -0.486 115.246 115.700 0.055 0.000 2.453 332 S HA 0.032 4.503 4.470 0.000 0.000 0.231 332 S C 1.506 176.137 174.600 0.052 0.000 1.005 332 S CA 1.073 59.317 58.200 0.074 0.000 0.949 332 S CB -0.243 63.004 63.200 0.078 0.000 0.774 332 S HN 0.574 nan 8.310 nan 0.000 0.510 333 L N -0.004 121.229 121.223 0.017 0.000 2.529 333 L HA 0.278 4.618 4.340 0.000 0.000 0.223 333 L C 0.425 177.310 176.870 0.024 0.000 1.113 333 L CA 0.205 55.058 54.840 0.022 0.000 0.861 333 L CB -0.239 41.812 42.059 -0.013 0.000 1.012 333 L HN 0.240 nan 8.230 nan 0.000 0.461 334 M N 0.508 120.099 119.600 -0.015 0.000 2.528 334 M HA 0.336 4.816 4.480 0.000 0.000 0.318 334 M C -0.306 176.054 176.300 0.100 0.000 1.195 334 M CA -0.378 54.913 55.300 -0.015 0.000 1.000 334 M CB 1.599 34.051 32.600 -0.247 0.000 1.615 334 M HN 0.045 nan 8.290 nan 0.000 0.469 335 N N 0.341 119.175 118.700 0.223 0.000 2.831 335 N HA 0.351 5.091 4.740 0.000 0.000 0.276 335 N C -0.559 175.143 175.510 0.321 0.000 1.416 335 N CA -0.774 52.415 53.050 0.231 0.000 0.799 335 N CB 1.096 39.726 38.487 0.240 0.000 1.554 335 N HN 0.517 nan 8.380 nan 0.000 0.541 336 K N -0.578 119.959 120.400 0.228 0.000 2.360 336 K HA -0.032 4.288 4.320 0.000 0.000 0.201 336 K C -0.080 176.610 176.600 0.151 0.000 1.046 336 K CA 1.415 57.818 56.287 0.193 0.000 0.940 336 K CB -0.033 32.533 32.500 0.109 0.000 0.748 336 K HN 0.460 nan 8.250 nan 0.000 0.465 337 D N -0.588 119.946 120.400 0.225 0.000 2.469 337 D HA 0.170 4.810 4.640 0.000 0.000 0.215 337 D C 0.507 176.994 176.300 0.311 0.000 1.154 337 D CA 0.264 54.383 54.000 0.198 0.000 0.832 337 D CB 1.334 42.259 40.800 0.209 0.000 1.008 337 D HN 0.263 nan 8.370 nan 0.000 0.506 338 G N 0.134 109.175 108.800 0.401 0.000 2.336 338 G HA2 0.270 4.230 3.960 0.000 0.000 0.300 338 G HA3 0.270 4.230 3.960 0.000 0.000 0.300 338 G C -2.106 172.741 174.900 -0.088 0.000 1.375 338 G CA -0.472 44.667 45.100 0.065 0.000 0.885 338 G HN 0.051 nan 8.290 nan 0.000 0.599 339 V N 0.498 120.149 119.914 -0.437 0.000 2.680 339 V HA 0.791 4.911 4.120 0.000 0.000 0.309 339 V C 0.073 175.936 176.094 -0.385 0.000 1.052 339 V CA -0.982 61.135 62.300 -0.305 0.000 0.908 339 V CB 1.446 33.151 31.823 -0.198 0.000 1.001 339 V HN 0.835 nan 8.190 nan 0.000 0.431 340 L N 5.697 126.860 121.223 -0.100 0.000 2.439 340 L HA 0.420 4.760 4.340 0.000 0.000 0.269 340 L C -0.528 176.345 176.870 0.006 0.000 1.179 340 L CA 0.060 54.927 54.840 0.046 0.000 0.828 340 L CB 1.165 43.304 42.059 0.133 0.000 1.106 340 L HN 0.540 nan 8.230 nan 0.000 0.467 341 I N 0.835 121.435 120.570 0.049 0.000 2.828 341 I HA 0.252 4.422 4.170 0.000 0.000 0.302 341 I C -0.001 176.150 176.117 0.056 0.000 1.101 341 I CA -0.308 61.010 61.300 0.030 0.000 1.031 341 I CB 1.969 39.976 38.000 0.011 0.000 1.231 341 I HN 0.608 nan 8.210 nan 0.000 0.427 342 S N 3.687 119.416 115.700 0.048 0.000 3.368 342 S HA -0.167 4.304 4.470 0.000 0.000 0.470 342 S C 0.713 175.359 174.600 0.075 0.000 0.774 342 S CA 1.051 59.294 58.200 0.072 0.000 1.368 342 S CB -0.942 62.298 63.200 0.066 0.000 0.978 342 S HN 0.965 nan 8.310 nan 0.000 0.717 343 E N 1.865 122.107 120.200 0.071 0.000 2.670 343 E HA -0.232 4.119 4.350 0.000 0.000 0.257 343 E C 0.959 177.599 176.600 0.067 0.000 1.186 343 E CA 2.489 58.927 56.400 0.063 0.000 0.734 343 E CB -1.567 28.170 29.700 0.061 0.000 1.325 343 E HN 2.380 nan 8.360 nan 0.000 0.426 344 G N -1.014 107.832 108.800 0.077 0.000 2.171 344 G HA2 -0.318 3.642 3.960 0.000 0.000 0.238 344 G HA3 -0.318 3.642 3.960 0.000 0.000 0.238 344 G C 0.467 175.433 174.900 0.109 0.000 1.039 344 G CA 0.359 45.516 45.100 0.096 0.000 0.759 344 G HN 0.280 nan 8.290 nan 0.000 0.501 345 Q N -0.762 119.103 119.800 0.109 0.000 2.378 345 Q HA 0.315 4.655 4.340 0.000 0.000 0.216 345 Q C 1.444 177.547 176.000 0.171 0.000 0.892 345 Q CA 1.191 57.066 55.803 0.119 0.000 0.931 345 Q CB 1.041 29.832 28.738 0.088 0.000 1.086 345 Q HN 0.897 nan 8.270 nan 0.000 0.528 346 G N -0.562 108.349 108.800 0.185 0.000 3.015 346 G HA2 0.614 4.574 3.960 0.000 0.000 0.281 346 G HA3 0.614 4.574 3.960 0.000 0.000 0.281 346 G C -1.833 173.250 174.900 0.305 0.000 1.386 346 G CA -0.568 44.687 45.100 0.258 0.000 0.959 346 G HN 0.044 nan 8.290 nan 0.000 0.522 347 F N 0.287 120.318 119.950 0.136 0.000 2.787 347 F HA 0.544 5.071 4.527 0.000 0.000 0.340 347 F C -0.573 175.313 175.800 0.143 0.000 1.232 347 F CA -0.774 57.300 58.000 0.123 0.000 1.051 347 F CB 1.954 41.013 39.000 0.099 0.000 1.330 347 F HN 0.393 nan 8.300 nan 0.000 0.522 348 M N 7.029 126.548 119.600 -0.136 0.000 2.080 348 M HA 0.251 4.731 4.480 0.000 0.000 0.350 348 M C 0.159 176.435 176.300 -0.040 0.000 1.143 348 M CA -0.474 54.856 55.300 0.051 0.000 1.064 348 M CB 0.735 33.394 32.600 0.098 0.000 1.429 348 M HN 0.785 nan 8.290 nan 0.000 0.418 349 T N 0.906 115.573 114.554 0.188 0.000 2.854 349 T HA -0.033 4.317 4.350 0.000 0.000 0.336 349 T C 0.992 175.737 174.700 0.075 0.000 1.095 349 T CA 0.033 62.265 62.100 0.221 0.000 1.118 349 T CB 0.714 69.771 68.868 0.315 0.000 1.025 349 T HN 0.899 nan 8.240 nan 0.000 0.549 350 R N 0.503 120.951 120.500 -0.086 0.000 2.115 350 R HA -0.091 4.250 4.340 0.000 0.000 0.226 350 R C 2.313 178.496 176.300 -0.195 0.000 1.100 350 R CA 1.062 56.897 56.100 -0.440 0.000 0.980 350 R CB -0.238 29.590 30.300 -0.786 0.000 0.875 350 R HN 0.871 nan 8.270 nan 0.000 0.445 351 E N 0.432 120.616 120.200 -0.026 0.000 2.051 351 E HA -0.217 4.133 4.350 0.000 0.000 0.192 351 E C 1.618 178.304 176.600 0.143 0.000 0.991 351 E CA 1.132 57.560 56.400 0.048 0.000 0.799 351 E CB -0.347 29.405 29.700 0.088 0.000 0.748 351 E HN 0.290 nan 8.360 nan 0.000 0.449 352 F N 1.855 121.817 119.950 0.019 0.000 2.046 352 F HA -0.162 4.365 4.527 0.000 0.000 0.297 352 F C 2.328 178.146 175.800 0.030 0.000 1.123 352 F CA 1.412 59.430 58.000 0.030 0.000 1.199 352 F CB -0.977 38.042 39.000 0.033 0.000 0.972 352 F HN -0.005 nan 8.300 nan 0.000 0.474 353 L N 0.139 121.287 121.223 -0.126 0.000 2.137 353 L HA -0.294 4.046 4.340 0.000 0.000 0.213 353 L C 2.423 179.241 176.870 -0.087 0.000 1.085 353 L CA 2.044 56.767 54.840 -0.194 0.000 0.760 353 L CB -0.737 41.316 42.059 -0.010 0.000 0.893 353 L HN 0.177 nan 8.230 nan 0.000 0.434 354 K N -0.155 120.220 120.400 -0.040 0.000 2.400 354 K HA -0.036 4.284 4.320 0.000 0.000 0.194 354 K C 1.717 178.326 176.600 0.016 0.000 1.033 354 K CA 0.751 57.037 56.287 -0.001 0.000 1.021 354 K CB 0.214 32.707 32.500 -0.012 0.000 0.808 354 K HN 0.275 nan 8.250 nan 0.000 0.505 355 S N 0.210 115.921 115.700 0.019 0.000 2.679 355 S HA 0.206 4.676 4.470 0.000 0.000 0.233 355 S C 0.362 174.977 174.600 0.025 0.000 0.951 355 S CA -0.649 57.584 58.200 0.056 0.000 0.973 355 S CB -0.369 62.914 63.200 0.137 0.000 0.778 355 S HN 0.091 nan 8.310 nan 0.000 0.477 356 L N 1.339 122.549 121.223 -0.023 0.000 2.454 356 L HA 0.436 4.776 4.340 0.000 0.000 0.256 356 L C 1.251 178.164 176.870 0.071 0.000 1.136 356 L CA -1.126 53.703 54.840 -0.018 0.000 0.804 356 L CB 0.407 42.445 42.059 -0.036 0.000 1.181 356 L HN 0.234 nan 8.230 nan 0.000 0.469 357 R N 0.276 120.844 120.500 0.113 0.000 2.767 357 R HA -0.165 4.175 4.340 0.000 0.000 0.264 357 R C 0.951 177.318 176.300 0.111 0.000 0.987 357 R CA 0.059 56.244 56.100 0.142 0.000 1.114 357 R CB 0.399 30.841 30.300 0.236 0.000 0.976 357 R HN 0.435 nan 8.270 nan 0.000 0.437 358 K N 2.025 122.456 120.400 0.052 0.000 2.127 358 K HA -0.167 4.153 4.320 0.000 0.000 0.208 358 K C -0.959 175.605 176.600 -0.059 0.000 1.047 358 K CA 2.093 58.380 56.287 -0.000 0.000 0.927 358 K CB -0.739 31.752 32.500 -0.015 0.000 0.716 358 K HN 0.550 nan 8.250 nan 0.000 0.450 359 P HA 0.028 nan 4.420 nan 0.000 0.217 359 P C 0.585 177.638 177.300 -0.412 0.000 1.153 359 P CA 0.757 63.632 63.100 -0.375 0.000 0.843 359 P CB 0.155 31.455 31.700 -0.666 0.000 0.794 360 F N -0.463 119.431 119.950 -0.092 0.000 2.802 360 F HA 0.200 4.727 4.527 0.000 0.000 0.300 360 F C 2.188 178.029 175.800 0.068 0.000 1.168 360 F CA 0.573 58.549 58.000 -0.041 0.000 1.433 360 F CB -1.186 37.758 39.000 -0.093 0.000 1.115 360 F HN -0.070 nan 8.300 nan 0.000 0.582 361 G N 0.235 109.123 108.800 0.146 0.000 2.484 361 G HA2 -0.212 3.749 3.960 0.000 0.000 0.218 361 G HA3 -0.212 3.749 3.960 0.000 0.000 0.218 361 G C 1.201 176.169 174.900 0.112 0.000 1.130 361 G CA 1.067 46.233 45.100 0.110 0.000 0.784 361 G HN 0.435 nan 8.290 nan 0.000 0.543 362 D N -0.790 119.680 120.400 0.117 0.000 2.398 362 D HA 0.056 4.696 4.640 0.000 0.000 0.210 362 D C 1.639 178.049 176.300 0.185 0.000 1.094 362 D CA -0.681 53.385 54.000 0.110 0.000 0.839 362 D CB -0.470 40.364 40.800 0.057 0.000 0.963 362 D HN 0.168 nan 8.370 nan 0.000 0.506 363 F N 1.719 121.714 119.950 0.076 0.000 2.091 363 F HA -0.083 4.444 4.527 0.000 0.000 0.299 363 F C 1.741 177.638 175.800 0.162 0.000 1.103 363 F CA 1.484 59.565 58.000 0.136 0.000 1.228 363 F CB 0.038 39.178 39.000 0.233 0.000 0.984 363 F HN -0.130 nan 8.300 nan 0.000 0.477 364 M N -0.911 118.729 119.600 0.067 0.000 2.337 364 M HA 0.069 4.550 4.480 0.000 0.000 0.256 364 M C 1.710 178.146 176.300 0.227 0.000 1.075 364 M CA 0.300 55.602 55.300 0.004 0.000 1.024 364 M CB -0.371 32.300 32.600 0.118 0.000 1.429 364 M HN 0.043 nan 8.290 nan 0.000 0.497 365 E N 1.179 121.496 120.200 0.195 0.000 2.110 365 E HA -0.092 4.258 4.350 0.000 0.000 0.193 365 E C -0.741 175.963 176.600 0.172 0.000 0.988 365 E CA 1.376 57.898 56.400 0.204 0.000 0.804 365 E CB -0.976 28.785 29.700 0.101 0.000 0.745 365 E HN 0.335 nan 8.360 nan 0.000 0.458 366 P HA -0.162 nan 4.420 nan 0.000 0.215 366 P C 1.200 178.527 177.300 0.044 0.000 1.157 366 P CA 1.310 64.434 63.100 0.039 0.000 0.863 366 P CB -0.023 31.659 31.700 -0.029 0.000 0.787 367 K N -0.230 120.144 120.400 -0.042 0.000 2.034 367 K HA -0.169 4.151 4.320 0.000 0.000 0.214 367 K C 2.210 178.825 176.600 0.025 0.000 1.051 367 K CA 1.311 57.557 56.287 -0.068 0.000 0.931 367 K CB -1.644 30.726 32.500 -0.216 0.000 0.715 367 K HN 0.164 nan 8.250 nan 0.000 0.446 368 F N 2.161 122.129 119.950 0.031 0.000 2.115 368 F HA -0.208 4.319 4.527 0.001 0.000 0.300 368 F C 2.398 178.228 175.800 0.050 0.000 1.092 368 F CA 1.681 59.703 58.000 0.036 0.000 1.245 368 F CB -0.374 38.638 39.000 0.020 0.000 0.995 368 F HN 0.239 nan 8.300 nan 0.000 0.481 369 E N -1.052 119.288 120.200 0.234 0.000 2.106 369 E HA -0.220 4.130 4.350 0.000 0.000 0.192 369 E C 2.013 178.705 176.600 0.153 0.000 0.984 369 E CA 1.315 57.812 56.400 0.163 0.000 0.806 369 E CB -0.466 29.313 29.700 0.131 0.000 0.750 369 E HN 0.467 nan 8.360 nan 0.000 0.458 370 F N 1.822 121.784 119.950 0.020 0.000 2.128 370 F HA -0.027 4.500 4.527 0.000 0.000 0.295 370 F C 2.248 178.084 175.800 0.059 0.000 1.100 370 F CA 1.254 59.263 58.000 0.014 0.000 1.260 370 F CB -0.491 38.476 39.000 -0.056 0.000 1.009 370 F HN -0.061 nan 8.300 nan 0.000 0.476 371 A N 0.479 123.202 122.820 -0.162 0.000 1.892 371 A HA -0.188 4.133 4.320 0.000 0.000 0.218 371 A C 2.303 179.814 177.584 -0.122 0.000 1.188 371 A CA 2.453 54.358 52.037 -0.220 0.000 0.631 371 A CB -1.536 17.408 19.000 -0.093 0.000 0.822 371 A HN 0.327 nan 8.150 nan 0.000 0.447 372 V N 0.008 119.904 119.914 -0.029 0.000 2.343 372 V HA -0.295 3.825 4.120 0.000 0.000 0.247 372 V C 2.452 178.518 176.094 -0.046 0.000 1.051 372 V CA 2.441 64.741 62.300 0.001 0.000 1.036 372 V CB -0.715 31.139 31.823 0.053 0.000 0.654 372 V HN 0.561 nan 8.190 nan 0.000 0.451 373 K N -0.884 119.475 120.400 -0.069 0.000 2.057 373 K HA -0.121 4.199 4.320 0.000 0.000 0.206 373 K C 2.113 178.631 176.600 -0.137 0.000 1.050 373 K CA 1.557 57.798 56.287 -0.077 0.000 0.935 373 K CB -0.310 32.172 32.500 -0.030 0.000 0.715 373 K HN 0.405 nan 8.250 nan 0.000 0.439 374 F N 2.812 122.505 119.950 -0.427 0.000 2.134 374 F HA -0.144 4.383 4.527 0.000 0.000 0.299 374 F C 1.682 177.314 175.800 -0.280 0.000 1.097 374 F CA 1.346 59.071 58.000 -0.457 0.000 1.264 374 F CB -0.090 38.412 39.000 -0.830 0.000 1.001 374 F HN 0.027 nan 8.300 nan 0.000 0.479 375 N N 0.543 119.166 118.700 -0.130 0.000 2.459 375 N HA -0.063 4.678 4.740 0.000 0.000 0.181 375 N C 1.863 177.272 175.510 -0.168 0.000 1.046 375 N CA 0.952 53.923 53.050 -0.132 0.000 0.904 375 N CB -0.474 37.997 38.487 -0.027 0.000 0.964 375 N HN 0.378 nan 8.380 nan 0.000 0.444 376 A N 0.813 123.532 122.820 -0.167 0.000 2.121 376 A HA -0.003 4.317 4.320 0.000 0.000 0.218 376 A C 2.152 179.617 177.584 -0.198 0.000 1.154 376 A CA 0.551 52.503 52.037 -0.142 0.000 0.679 376 A CB -0.448 18.485 19.000 -0.111 0.000 0.795 376 A HN 0.209 nan 8.150 nan 0.000 0.458 377 L N -0.885 120.152 121.223 -0.310 0.000 2.376 377 L HA -0.065 4.275 4.340 0.000 0.000 0.219 377 L C 0.220 176.874 176.870 -0.360 0.000 1.133 377 L CA 0.615 55.228 54.840 -0.379 0.000 0.816 377 L CB -0.646 41.069 42.059 -0.573 0.000 0.933 377 L HN 0.492 nan 8.230 nan 0.000 0.449 378 E N 0.448 120.484 120.200 -0.273 0.000 2.297 378 E HA -0.225 4.125 4.350 0.000 0.000 0.228 378 E C -0.472 176.020 176.600 -0.179 0.000 1.213 378 E CA -0.044 56.250 56.400 -0.177 0.000 0.712 378 E CB -1.292 28.340 29.700 -0.112 0.000 1.202 378 E HN 0.149 nan 8.360 nan 0.000 0.376 379 L N 1.496 122.581 121.223 -0.230 0.000 2.395 379 L HA 0.251 4.591 4.340 0.000 0.000 0.269 379 L C 0.774 177.639 176.870 -0.007 0.000 1.133 379 L CA 0.229 54.980 54.840 -0.148 0.000 0.812 379 L CB 0.826 42.735 42.059 -0.250 0.000 1.125 379 L HN 0.192 nan 8.230 nan 0.000 0.452 380 D N -0.795 119.638 120.400 0.054 0.000 2.449 380 D HA 0.216 4.856 4.640 0.000 0.000 0.250 380 D C 0.313 176.622 176.300 0.015 0.000 1.050 380 D CA -0.555 53.471 54.000 0.043 0.000 1.024 380 D CB 0.584 41.400 40.800 0.025 0.000 1.218 380 D HN 0.446 nan 8.370 nan 0.000 0.566 381 D N -0.346 120.076 120.400 0.036 0.000 2.190 381 D HA -0.189 4.451 4.640 0.000 0.000 0.200 381 D C 1.783 177.978 176.300 -0.176 0.000 0.992 381 D CA 1.924 55.872 54.000 -0.086 0.000 0.854 381 D CB -0.142 40.779 40.800 0.201 0.000 0.936 381 D HN 0.511 nan 8.370 nan 0.000 0.462 382 S N 0.659 116.330 115.700 -0.049 0.000 2.423 382 S HA -0.121 4.349 4.470 0.000 0.000 0.231 382 S C 1.464 176.038 174.600 -0.044 0.000 1.014 382 S CA 0.767 58.908 58.200 -0.098 0.000 0.965 382 S CB 0.095 63.052 63.200 -0.405 0.000 0.785 382 S HN 0.090 nan 8.310 nan 0.000 0.495 383 D N 1.969 122.355 120.400 -0.022 0.000 2.149 383 D HA 0.118 4.759 4.640 0.000 0.000 0.206 383 D C 2.031 178.382 176.300 0.085 0.000 0.967 383 D CA 0.800 54.828 54.000 0.047 0.000 0.848 383 D CB -0.353 40.489 40.800 0.071 0.000 0.998 383 D HN 0.359 nan 8.370 nan 0.000 0.474 384 L N 1.089 122.332 121.223 0.034 0.000 2.131 384 L HA -0.119 4.222 4.340 0.000 0.000 0.210 384 L C 2.577 179.486 176.870 0.064 0.000 1.092 384 L CA 0.821 55.744 54.840 0.138 0.000 0.759 384 L CB -0.426 41.695 42.059 0.104 0.000 0.903 384 L HN -0.043 nan 8.230 nan 0.000 0.435 385 A N 0.865 123.563 122.820 -0.203 0.000 1.865 385 A HA -0.200 4.120 4.320 0.000 0.000 0.217 385 A C 2.200 179.929 177.584 0.243 0.000 1.191 385 A CA 1.770 53.765 52.037 -0.071 0.000 0.623 385 A CB -0.666 18.274 19.000 -0.101 0.000 0.826 385 A HN 0.368 nan 8.150 nan 0.000 0.444 386 I N -1.934 118.768 120.570 0.220 0.000 2.252 386 I HA -0.196 3.974 4.170 0.000 0.000 0.245 386 I C 2.389 178.691 176.117 0.308 0.000 1.102 386 I CA 1.460 62.913 61.300 0.255 0.000 1.385 386 I CB -0.530 37.595 38.000 0.208 0.000 1.064 386 I HN 0.383 nan 8.210 nan 0.000 0.414 387 F N 2.266 122.313 119.950 0.161 0.000 2.065 387 F HA -0.237 4.290 4.527 -0.000 0.000 0.298 387 F C 2.319 178.226 175.800 0.179 0.000 1.112 387 F CA 1.527 59.633 58.000 0.176 0.000 1.212 387 F CB -0.523 38.587 39.000 0.183 0.000 0.975 387 F HN -0.094 nan 8.300 nan 0.000 0.476 388 I N 0.064 120.660 120.570 0.044 0.000 2.335 388 I HA -0.330 3.840 4.170 0.000 0.000 0.251 388 I C 2.583 178.743 176.117 0.072 0.000 1.129 388 I CA 1.181 62.455 61.300 -0.043 0.000 1.402 388 I CB -0.849 37.214 38.000 0.105 0.000 1.069 388 I HN 0.269 nan 8.210 nan 0.000 0.424 389 A N 0.259 123.199 122.820 0.200 0.000 1.897 389 A HA -0.110 4.210 4.320 0.000 0.000 0.215 389 A C 2.410 180.047 177.584 0.090 0.000 1.181 389 A CA 1.259 53.388 52.037 0.152 0.000 0.620 389 A CB -0.829 18.272 19.000 0.167 0.000 0.821 389 A HN 0.208 nan 8.150 nan 0.000 0.443 390 V N 0.504 120.477 119.914 0.098 0.000 2.287 390 V HA -0.317 3.803 4.120 0.000 0.000 0.248 390 V C 2.432 178.545 176.094 0.031 0.000 1.053 390 V CA 2.177 64.536 62.300 0.098 0.000 1.027 390 V CB -0.724 31.202 31.823 0.172 0.000 0.646 390 V HN 0.578 nan 8.190 nan 0.000 0.447 391 I N -0.399 120.122 120.570 -0.081 0.000 2.163 391 I HA -0.294 3.876 4.170 0.000 0.000 0.243 391 I C 2.289 178.403 176.117 -0.004 0.000 1.085 391 I CA 1.998 63.239 61.300 -0.099 0.000 1.347 391 I CB -0.351 37.507 38.000 -0.237 0.000 1.044 391 I HN 0.260 nan 8.210 nan 0.000 0.408 392 I N 0.185 120.765 120.570 0.017 0.000 2.179 392 I HA -0.242 3.928 4.170 0.000 0.000 0.242 392 I C 1.107 177.299 176.117 0.126 0.000 1.088 392 I CA 0.912 62.251 61.300 0.065 0.000 1.357 392 I CB -0.212 37.799 38.000 0.018 0.000 1.051 392 I HN 0.150 nan 8.210 nan 0.000 0.409 393 L N 1.552 122.846 121.223 0.118 0.000 2.583 393 L HA 0.155 4.496 4.340 0.000 0.000 0.239 393 L C 1.176 178.104 176.870 0.096 0.000 1.347 393 L CA 0.524 55.444 54.840 0.134 0.000 1.246 393 L CB -0.724 41.414 42.059 0.133 0.000 1.496 393 L HN 0.153 nan 8.230 nan 0.000 0.413 394 S N 0.748 116.500 115.700 0.086 0.000 2.320 394 S HA 0.376 4.846 4.470 0.000 0.000 0.180 394 S C 1.476 176.106 174.600 0.051 0.000 1.145 394 S CA 0.967 59.204 58.200 0.062 0.000 1.444 394 S CB 0.398 63.629 63.200 0.051 0.000 0.843 394 S HN 0.703 nan 8.310 nan 0.000 0.406 395 G N 0.784 109.606 108.800 0.037 0.000 2.977 395 G HA2 -0.134 3.826 3.960 0.000 0.000 0.211 395 G HA3 -0.134 3.826 3.960 0.000 0.000 0.211 395 G C 0.192 175.093 174.900 0.002 0.000 0.994 395 G CA 0.599 45.712 45.100 0.023 0.000 0.795 395 G HN 0.570 nan 8.290 nan 0.000 0.518 396 D N 0.666 121.062 120.400 -0.007 0.000 2.340 396 D HA 0.193 4.833 4.640 0.000 0.000 0.217 396 D C 0.883 177.134 176.300 -0.082 0.000 1.081 396 D CA -0.313 53.667 54.000 -0.034 0.000 0.842 396 D CB 0.029 40.813 40.800 -0.026 0.000 0.934 396 D HN 0.184 nan 8.370 nan 0.000 0.511 397 R N 2.162 122.613 120.500 -0.082 0.000 2.491 397 R HA 0.273 4.613 4.340 0.000 0.000 0.283 397 R C -2.135 174.029 176.300 -0.226 0.000 1.072 397 R CA -1.797 54.184 56.100 -0.198 0.000 1.048 397 R CB -0.496 29.767 30.300 -0.061 0.000 0.983 397 R HN 0.231 nan 8.270 nan 0.000 0.450 398 P HA 0.041 nan 4.420 nan 0.000 0.271 398 P C 0.577 177.825 177.300 -0.087 0.000 1.216 398 P CA 0.367 63.327 63.100 -0.233 0.000 0.771 398 P CB 0.790 32.321 31.700 -0.282 0.000 0.864 399 G N 2.001 110.788 108.800 -0.022 0.000 2.232 399 G HA2 -0.214 3.747 3.960 0.000 0.000 0.226 399 G HA3 -0.214 3.747 3.960 0.000 0.000 0.226 399 G C 0.163 175.077 174.900 0.024 0.000 0.996 399 G CA -0.281 44.836 45.100 0.028 0.000 0.626 399 G HN 0.496 nan 8.290 nan 0.000 0.509 400 L N 1.281 122.511 121.223 0.012 0.000 2.601 400 L HA 0.125 4.465 4.340 0.000 0.000 0.277 400 L C 2.043 178.914 176.870 0.002 0.000 1.219 400 L CA -0.008 54.838 54.840 0.010 0.000 0.915 400 L CB 0.416 42.477 42.059 0.005 0.000 1.160 400 L HN 0.190 nan 8.230 nan 0.000 0.494 401 L N 2.582 123.804 121.223 -0.001 0.000 2.270 401 L HA 0.037 4.377 4.340 0.000 0.000 0.210 401 L C 0.804 177.668 176.870 -0.009 0.000 1.104 401 L CA 0.672 55.508 54.840 -0.005 0.000 0.804 401 L CB -0.108 41.947 42.059 -0.008 0.000 0.937 401 L HN 0.672 nan 8.230 nan 0.000 0.450 402 N N -0.933 117.759 118.700 -0.014 0.000 2.707 402 N HA 0.124 4.865 4.740 0.000 0.000 0.249 402 N C 0.327 175.830 175.510 -0.012 0.000 1.299 402 N CA -0.075 52.967 53.050 -0.014 0.000 0.769 402 N CB 1.075 39.550 38.487 -0.021 0.000 1.236 402 N HN -0.245 nan 8.380 nan 0.000 0.524 403 V N 2.153 122.064 119.914 -0.005 0.000 2.594 403 V HA -0.176 3.945 4.120 0.000 0.000 0.253 403 V C 2.407 178.503 176.094 0.004 0.000 1.069 403 V CA 1.514 63.815 62.300 0.001 0.000 1.082 403 V CB -0.398 31.427 31.823 0.002 0.000 0.680 403 V HN 0.577 nan 8.190 nan 0.000 0.469 404 K N 1.000 121.401 120.400 0.002 0.000 1.991 404 K HA -0.171 4.149 4.320 0.000 0.000 0.212 404 K C 0.007 176.611 176.600 0.007 0.000 1.049 404 K CA 2.077 58.367 56.287 0.005 0.000 0.932 404 K CB -1.125 31.376 32.500 0.002 0.000 0.717 404 K HN 0.441 nan 8.250 nan 0.000 0.441 405 P HA -0.158 nan 4.420 nan 0.000 0.218 405 P C 1.436 178.742 177.300 0.010 0.000 1.149 405 P CA 1.438 64.538 63.100 -0.000 0.000 0.817 405 P CB -0.071 31.619 31.700 -0.016 0.000 0.785 406 I N 0.506 121.082 120.570 0.009 0.000 2.163 406 I HA -0.193 3.977 4.170 0.000 0.000 0.240 406 I C 2.507 178.650 176.117 0.044 0.000 1.081 406 I CA 1.550 62.867 61.300 0.028 0.000 1.353 406 I CB -0.795 37.220 38.000 0.025 0.000 1.054 406 I HN -0.059 nan 8.210 nan 0.000 0.407 407 E N 0.607 120.828 120.200 0.036 0.000 2.268 407 E HA -0.187 4.163 4.350 0.000 0.000 0.195 407 E C 1.521 178.148 176.600 0.044 0.000 0.995 407 E CA 0.782 57.207 56.400 0.042 0.000 0.836 407 E CB -0.081 29.640 29.700 0.034 0.000 0.763 407 E HN 0.477 nan 8.360 nan 0.000 0.491 408 D N 0.925 121.347 120.400 0.036 0.000 2.097 408 D HA -0.115 4.525 4.640 0.000 0.000 0.197 408 D C 2.039 178.366 176.300 0.045 0.000 0.984 408 D CA 0.905 54.926 54.000 0.035 0.000 0.826 408 D CB -0.029 40.786 40.800 0.024 0.000 0.973 408 D HN 0.212 nan 8.370 nan 0.000 0.460 409 I N 0.712 121.312 120.570 0.050 0.000 2.202 409 I HA -0.236 3.935 4.170 0.000 0.000 0.242 409 I C 2.674 178.838 176.117 0.079 0.000 1.091 409 I CA 0.820 62.158 61.300 0.064 0.000 1.368 409 I CB -0.315 37.730 38.000 0.075 0.000 1.058 409 I HN -0.031 nan 8.210 nan 0.000 0.410 410 Q N 0.968 120.817 119.800 0.083 0.000 2.096 410 Q HA -0.309 4.032 4.340 0.000 0.000 0.204 410 Q C 1.765 177.826 176.000 0.102 0.000 0.982 410 Q CA 2.333 58.194 55.803 0.097 0.000 0.850 410 Q CB -0.069 28.724 28.738 0.091 0.000 0.901 410 Q HN 0.454 nan 8.270 nan 0.000 0.422 411 D N -0.268 120.183 120.400 0.085 0.000 2.104 411 D HA -0.195 4.445 4.640 0.000 0.000 0.194 411 D C 1.607 177.956 176.300 0.082 0.000 0.994 411 D CA 1.600 55.651 54.000 0.084 0.000 0.830 411 D CB -0.176 40.662 40.800 0.064 0.000 0.959 411 D HN 0.349 nan 8.370 nan 0.000 0.452 412 N N -1.014 117.728 118.700 0.070 0.000 2.270 412 N HA -0.080 4.660 4.740 0.000 0.000 0.181 412 N C 1.836 177.391 175.510 0.076 0.000 1.016 412 N CA 0.237 53.323 53.050 0.061 0.000 0.870 412 N CB 0.058 38.576 38.487 0.051 0.000 0.979 412 N HN 0.197 nan 8.380 nan 0.000 0.431 413 L N 0.594 121.876 121.223 0.098 0.000 2.109 413 L HA -0.096 4.244 4.340 0.000 0.000 0.207 413 L C 2.180 179.137 176.870 0.144 0.000 1.086 413 L CA 0.603 55.516 54.840 0.122 0.000 0.760 413 L CB -0.265 41.874 42.059 0.135 0.000 0.910 413 L HN 0.240 nan 8.230 nan 0.000 0.437 414 L N -0.720 120.602 121.223 0.165 0.000 2.083 414 L HA -0.245 4.095 4.340 0.000 0.000 0.209 414 L C 2.695 179.629 176.870 0.107 0.000 1.083 414 L CA 1.296 56.280 54.840 0.240 0.000 0.752 414 L CB -0.392 41.835 42.059 0.280 0.000 0.899 414 L HN 0.357 nan 8.230 nan 0.000 0.433 415 Q N -0.692 119.136 119.800 0.045 0.000 2.123 415 Q HA -0.151 4.189 4.340 0.000 0.000 0.199 415 Q C 2.445 178.406 176.000 -0.064 0.000 0.966 415 Q CA 1.378 57.157 55.803 -0.039 0.000 0.845 415 Q CB -0.168 28.567 28.738 -0.006 0.000 0.907 415 Q HN 0.572 nan 8.270 nan 0.000 0.439 416 A N 1.088 123.908 122.820 0.000 0.000 1.873 416 A HA -0.177 4.143 4.320 0.000 0.000 0.215 416 A C 2.062 179.641 177.584 -0.009 0.000 1.186 416 A CA 1.109 53.151 52.037 0.009 0.000 0.616 416 A CB -0.683 18.352 19.000 0.058 0.000 0.823 416 A HN 0.334 nan 8.150 nan 0.000 0.442 417 L N 0.305 121.549 121.223 0.034 0.000 2.042 417 L HA -0.205 4.135 4.340 0.000 0.000 0.210 417 L C 2.298 179.097 176.870 -0.118 0.000 1.076 417 L CA 2.817 57.697 54.840 0.067 0.000 0.749 417 L CB -0.726 41.492 42.059 0.265 0.000 0.893 417 L HN 0.641 nan 8.230 nan 0.000 0.432 418 E N -0.927 118.996 120.200 -0.462 0.000 2.058 418 E HA -0.282 4.068 4.350 0.000 0.000 0.194 418 E C 2.206 178.605 176.600 -0.335 0.000 0.997 418 E CA 1.656 57.567 56.400 -0.814 0.000 0.801 418 E CB -0.315 28.735 29.700 -1.083 0.000 0.746 418 E HN 0.427 nan 8.360 nan 0.000 0.450 419 L N 1.276 122.373 121.223 -0.210 0.000 2.046 419 L HA -0.202 4.138 4.340 0.000 0.000 0.208 419 L C 2.493 179.315 176.870 -0.081 0.000 1.077 419 L CA 2.130 56.899 54.840 -0.118 0.000 0.747 419 L CB -0.792 41.219 42.059 -0.081 0.000 0.896 419 L HN 0.209 nan 8.230 nan 0.000 0.432 420 Q N -0.456 119.308 119.800 -0.061 0.000 2.135 420 Q HA -0.195 4.145 4.340 0.000 0.000 0.204 420 Q C 2.027 178.017 176.000 -0.017 0.000 0.981 420 Q CA 2.111 57.893 55.803 -0.036 0.000 0.856 420 Q CB -0.463 28.274 28.738 -0.003 0.000 0.902 420 Q HN 0.631 nan 8.270 nan 0.000 0.425 421 L N -0.543 120.691 121.223 0.019 0.000 2.179 421 L HA -0.055 4.285 4.340 0.000 0.000 0.208 421 L C 2.317 179.232 176.870 0.075 0.000 1.096 421 L CA 1.032 55.945 54.840 0.123 0.000 0.779 421 L CB -0.259 41.872 42.059 0.120 0.000 0.922 421 L HN 0.154 nan 8.230 nan 0.000 0.443 422 K N 0.193 120.589 120.400 -0.006 0.000 2.062 422 K HA -0.061 4.259 4.320 0.000 0.000 0.205 422 K C 2.064 178.647 176.600 -0.029 0.000 1.051 422 K CA 1.039 57.318 56.287 -0.013 0.000 0.941 422 K CB 0.033 32.508 32.500 -0.042 0.000 0.719 422 K HN 0.211 nan 8.250 nan 0.000 0.440 423 L N 0.394 121.584 121.223 -0.054 0.000 2.131 423 L HA -0.079 4.261 4.340 0.000 0.000 0.206 423 L C 2.026 178.821 176.870 -0.125 0.000 1.087 423 L CA 0.757 55.552 54.840 -0.075 0.000 0.767 423 L CB -0.236 41.779 42.059 -0.073 0.000 0.917 423 L HN 0.181 nan 8.230 nan 0.000 0.441 424 N N -1.011 117.578 118.700 -0.186 0.000 2.416 424 N HA -0.093 4.647 4.740 0.000 0.000 0.177 424 N C 0.447 175.581 175.510 -0.625 0.000 1.036 424 N CA 0.788 53.601 53.050 -0.396 0.000 0.901 424 N CB 0.343 38.552 38.487 -0.464 0.000 0.976 424 N HN 0.245 nan 8.380 nan 0.000 0.444 425 H N -0.843 118.197 119.070 -0.050 0.000 2.511 425 H HA 0.222 4.778 4.556 0.000 0.000 0.228 425 H C -1.869 173.436 175.328 -0.038 0.000 1.424 425 H CA -1.187 54.834 56.048 -0.046 0.000 1.321 425 H CB 1.246 30.976 29.762 -0.052 0.000 1.720 425 H HN 0.284 nan 8.280 nan 0.000 0.512 426 P HA -0.157 nan 4.420 nan 0.000 0.218 426 P C 0.891 178.201 177.300 0.018 0.000 1.148 426 P CA 1.268 64.374 63.100 0.008 0.000 0.822 426 P CB 0.652 32.343 31.700 -0.016 0.000 0.784 427 E N -0.542 119.673 120.200 0.025 0.000 2.474 427 E HA 0.066 4.416 4.350 0.000 0.000 0.195 427 E C 0.633 177.243 176.600 0.016 0.000 1.039 427 E CA 0.177 56.586 56.400 0.016 0.000 0.881 427 E CB -0.019 29.686 29.700 0.009 0.000 0.970 427 E HN 0.087 nan 8.360 nan 0.000 0.486 428 S N 1.391 117.110 115.700 0.033 0.000 3.170 428 S HA 0.148 4.618 4.470 0.000 0.000 0.257 428 S C 0.102 174.703 174.600 0.002 0.000 1.284 428 S CA -0.240 57.961 58.200 0.003 0.000 0.973 428 S CB -0.079 63.109 63.200 -0.020 0.000 1.330 428 S HN 0.019 nan 8.310 nan 0.000 0.493 429 S N 2.734 118.433 115.700 -0.000 0.000 2.558 429 S HA 0.070 4.540 4.470 0.000 0.000 0.288 429 S C 0.847 175.452 174.600 0.007 0.000 1.318 429 S CA 0.394 58.598 58.200 0.007 0.000 1.056 429 S CB 0.159 63.362 63.200 0.004 0.000 0.853 429 S HN 0.881 nan 8.310 nan 0.000 0.505 430 Q N 1.433 121.250 119.800 0.030 0.000 2.426 430 Q HA -0.203 4.137 4.340 0.000 0.000 0.254 430 Q C 0.558 176.579 176.000 0.035 0.000 1.017 430 Q CA 0.977 56.807 55.803 0.045 0.000 1.083 430 Q CB -1.831 26.921 28.738 0.023 0.000 1.552 430 Q HN 0.743 nan 8.270 nan 0.000 0.532 431 L N -0.714 120.522 121.223 0.022 0.000 2.043 431 L HA -0.136 4.204 4.340 0.000 0.000 0.212 431 L C 1.662 178.546 176.870 0.023 0.000 1.075 431 L CA 2.578 57.401 54.840 -0.028 0.000 0.752 431 L CB -0.652 41.367 42.059 -0.068 0.000 0.891 431 L HN 0.512 nan 8.230 nan 0.000 0.432 432 F N 0.556 120.470 119.950 -0.061 0.000 2.065 432 F HA -0.299 4.229 4.527 0.001 0.000 0.298 432 F C 2.340 178.123 175.800 -0.029 0.000 1.112 432 F CA 1.741 59.719 58.000 -0.037 0.000 1.212 432 F CB -1.082 37.916 39.000 -0.003 0.000 0.975 432 F HN 0.190 nan 8.300 nan 0.000 0.476 433 A N 0.249 123.021 122.820 -0.079 0.000 1.908 433 A HA -0.229 4.091 4.320 0.000 0.000 0.218 433 A C 2.309 179.808 177.584 -0.142 0.000 1.181 433 A CA 1.995 53.934 52.037 -0.163 0.000 0.627 433 A CB -0.729 18.244 19.000 -0.046 0.000 0.818 433 A HN 0.490 nan 8.150 nan 0.000 0.445 434 K N -0.962 119.377 120.400 -0.102 0.000 2.057 434 K HA -0.123 4.197 4.320 0.000 0.000 0.207 434 K C 1.943 178.469 176.600 -0.122 0.000 1.049 434 K CA 1.380 57.607 56.287 -0.100 0.000 0.931 434 K CB -0.421 32.012 32.500 -0.112 0.000 0.714 434 K HN 0.402 nan 8.250 nan 0.000 0.440 435 L N 1.633 122.746 121.223 -0.183 0.000 2.046 435 L HA -0.139 4.201 4.340 0.000 0.000 0.208 435 L C 1.925 178.725 176.870 -0.116 0.000 1.077 435 L CA 1.517 56.212 54.840 -0.242 0.000 0.747 435 L CB -0.364 41.487 42.059 -0.346 0.000 0.896 435 L HN 0.121 nan 8.230 nan 0.000 0.432 436 L N -0.547 120.584 121.223 -0.153 0.000 2.093 436 L HA -0.210 4.130 4.340 0.000 0.000 0.208 436 L C 2.590 179.464 176.870 0.007 0.000 1.085 436 L CA 1.504 56.302 54.840 -0.070 0.000 0.755 436 L CB -0.697 41.208 42.059 -0.256 0.000 0.904 436 L HN 0.516 nan 8.230 nan 0.000 0.435 437 Q N -0.506 119.280 119.800 -0.023 0.000 2.488 437 Q HA -0.161 4.180 4.340 0.000 0.000 0.211 437 Q C 1.657 177.707 176.000 0.083 0.000 0.967 437 Q CA 0.737 56.552 55.803 0.019 0.000 0.926 437 Q CB -0.117 28.619 28.738 -0.003 0.000 0.992 437 Q HN 0.171 nan 8.270 nan 0.000 0.506 438 K N 0.836 121.317 120.400 0.135 0.000 2.296 438 K HA 0.122 4.442 4.320 0.000 0.000 0.200 438 K C 1.594 178.369 176.600 0.292 0.000 1.048 438 K CA 0.808 57.256 56.287 0.268 0.000 0.966 438 K CB 0.027 32.766 32.500 0.398 0.000 0.754 438 K HN 0.253 nan 8.250 nan 0.000 0.466 439 M N 0.221 119.968 119.600 0.245 0.000 2.446 439 M HA -0.154 4.327 4.480 0.000 0.000 0.263 439 M C 1.666 178.023 176.300 0.095 0.000 1.066 439 M CA 1.690 57.105 55.300 0.193 0.000 1.087 439 M CB -0.412 32.291 32.600 0.172 0.000 1.406 439 M HN 0.266 nan 8.290 nan 0.000 0.459 440 T N -2.769 111.836 114.554 0.086 0.000 2.857 440 T HA -0.092 4.259 4.350 0.000 0.000 0.266 440 T C 1.087 175.802 174.700 0.024 0.000 1.048 440 T CA 1.556 63.683 62.100 0.045 0.000 1.139 440 T CB -0.470 68.423 68.868 0.042 0.000 0.874 440 T HN 0.297 nan 8.240 nan 0.000 0.455 441 D N 1.586 122.023 120.400 0.061 0.000 2.097 441 D HA 0.041 4.681 4.640 0.000 0.000 0.195 441 D C 2.081 178.253 176.300 -0.213 0.000 0.989 441 D CA 0.793 54.803 54.000 0.016 0.000 0.827 441 D CB -0.427 40.519 40.800 0.243 0.000 0.966 441 D HN 0.285 nan 8.370 nan 0.000 0.456 442 L N 0.061 121.131 121.223 -0.255 0.000 2.046 442 L HA -0.169 4.171 4.340 0.000 0.000 0.208 442 L C 2.457 179.207 176.870 -0.200 0.000 1.077 442 L CA 0.930 55.543 54.840 -0.379 0.000 0.747 442 L CB -0.175 41.767 42.059 -0.194 0.000 0.896 442 L HN -0.054 nan 8.230 nan 0.000 0.432 443 R N -0.355 120.089 120.500 -0.095 0.000 2.080 443 R HA -0.166 4.175 4.340 0.000 0.000 0.236 443 R C 2.416 178.674 176.300 -0.071 0.000 1.137 443 R CA 1.341 57.411 56.100 -0.050 0.000 0.943 443 R CB -0.406 29.882 30.300 -0.019 0.000 0.846 443 R HN 0.270 nan 8.270 nan 0.000 0.431 444 Q N -0.055 119.693 119.800 -0.086 0.000 2.084 444 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 444 Q C 2.037 177.958 176.000 -0.132 0.000 0.978 444 Q CA 1.111 56.864 55.803 -0.084 0.000 0.844 444 Q CB -0.195 28.503 28.738 -0.066 0.000 0.898 444 Q HN 0.319 nan 8.270 nan 0.000 0.426 445 I N 0.168 120.597 120.570 -0.235 0.000 2.208 445 I HA -0.222 3.948 4.170 0.000 0.000 0.245 445 I C 2.404 178.348 176.117 -0.289 0.000 1.097 445 I CA 1.029 62.107 61.300 -0.371 0.000 1.363 445 I CB -1.349 36.252 38.000 -0.664 0.000 1.051 445 I HN -0.015 nan 8.210 nan 0.000 0.413 446 V N 0.441 120.263 119.914 -0.153 0.000 2.453 446 V HA -0.203 3.917 4.120 0.000 0.000 0.247 446 V C 2.515 178.617 176.094 0.012 0.000 1.048 446 V CA 1.952 64.254 62.300 0.004 0.000 1.049 446 V CB -1.079 30.780 31.823 0.060 0.000 0.672 446 V HN 0.417 nan 8.190 nan 0.000 0.457 447 T N -0.108 114.433 114.554 -0.021 0.000 2.643 447 T HA -0.247 4.104 4.350 0.000 0.000 0.264 447 T C 1.878 176.572 174.700 -0.011 0.000 1.045 447 T CA 1.824 63.915 62.100 -0.015 0.000 1.155 447 T CB -0.278 68.577 68.868 -0.022 0.000 0.863 447 T HN 0.643 nan 8.240 nan 0.000 0.420 448 E N 0.121 120.307 120.200 -0.023 0.000 2.267 448 E HA -0.250 4.100 4.350 0.000 0.000 0.197 448 E C 2.017 178.635 176.600 0.031 0.000 0.998 448 E CA 0.925 57.316 56.400 -0.016 0.000 0.830 448 E CB -0.116 29.559 29.700 -0.043 0.000 0.751 448 E HN 0.676 nan 8.360 nan 0.000 0.491 449 H N 0.055 119.091 119.070 -0.058 0.000 2.372 449 H HA -0.071 4.485 4.556 0.000 0.000 0.301 449 H C 2.166 177.525 175.328 0.052 0.000 1.065 449 H CA 1.579 57.640 56.048 0.022 0.000 1.364 449 H CB 0.313 30.101 29.762 0.044 0.000 1.406 449 H HN 0.248 nan 8.280 nan 0.000 0.521 450 V N -0.065 119.804 119.914 -0.074 0.000 2.913 450 V HA -0.167 3.953 4.120 0.000 0.000 0.260 450 V C 2.279 178.309 176.094 -0.106 0.000 1.098 450 V CA 1.853 64.075 62.300 -0.130 0.000 1.121 450 V CB -0.600 31.180 31.823 -0.070 0.000 0.714 450 V HN 0.408 nan 8.190 nan 0.000 0.487 451 Q N 0.565 120.320 119.800 -0.075 0.000 1.946 451 Q HA -0.092 4.248 4.340 0.000 0.000 0.199 451 Q C 2.260 178.202 176.000 -0.096 0.000 0.979 451 Q CA 2.106 57.869 55.803 -0.068 0.000 0.834 451 Q CB -0.286 28.425 28.738 -0.044 0.000 0.899 451 Q HN 0.664 nan 8.270 nan 0.000 0.431 452 L N 1.018 122.189 121.223 -0.087 0.000 2.263 452 L HA -0.216 4.125 4.340 0.000 0.000 0.216 452 L C 2.556 179.298 176.870 -0.213 0.000 1.111 452 L CA 0.313 55.076 54.840 -0.127 0.000 0.773 452 L CB -0.504 41.532 42.059 -0.039 0.000 0.906 452 L HN 0.337 nan 8.230 nan 0.000 0.439 453 L N 0.389 121.492 121.223 -0.198 0.000 2.005 453 L HA -0.235 4.105 4.340 0.000 0.000 0.207 453 L C 2.830 179.602 176.870 -0.163 0.000 1.072 453 L CA 1.965 56.685 54.840 -0.201 0.000 0.744 453 L CB -0.741 41.209 42.059 -0.182 0.000 0.895 453 L HN 0.421 nan 8.230 nan 0.000 0.433 454 Q N -1.561 118.164 119.800 -0.124 0.000 2.181 454 Q HA -0.163 4.177 4.340 0.000 0.000 0.205 454 Q C 1.801 177.730 176.000 -0.118 0.000 0.980 454 Q CA 2.125 57.870 55.803 -0.096 0.000 0.862 454 Q CB -0.781 27.914 28.738 -0.072 0.000 0.905 454 Q HN 0.387 nan 8.270 nan 0.000 0.429 455 V N 1.325 121.149 119.914 -0.150 0.000 2.358 455 V HA -0.215 3.905 4.120 0.000 0.000 0.246 455 V C 2.401 178.361 176.094 -0.222 0.000 1.047 455 V CA 1.172 63.371 62.300 -0.169 0.000 1.035 455 V CB -0.454 31.259 31.823 -0.184 0.000 0.658 455 V HN 0.398 nan 8.190 nan 0.000 0.452 456 I N 0.386 120.772 120.570 -0.306 0.000 2.394 456 I HA -0.137 4.033 4.170 0.000 0.000 0.251 456 I C 2.133 178.121 176.117 -0.214 0.000 1.136 456 I CA 1.265 62.339 61.300 -0.377 0.000 1.425 456 I CB -1.038 36.615 38.000 -0.579 0.000 1.079 456 I HN 0.298 nan 8.210 nan 0.000 0.425 457 K N 2.153 122.460 120.400 -0.155 0.000 2.687 457 K HA -0.085 4.236 4.320 0.000 0.000 0.197 457 K C 0.315 176.870 176.600 -0.075 0.000 1.018 457 K CA 0.782 57.016 56.287 -0.089 0.000 1.035 457 K CB -0.505 31.956 32.500 -0.064 0.000 0.834 457 K HN 0.224 nan 8.250 nan 0.000 0.496 458 K N -0.943 119.400 120.400 -0.095 0.000 3.320 458 K HA 0.160 4.480 4.320 0.000 0.000 0.194 458 K C -0.416 176.140 176.600 -0.074 0.000 1.085 458 K CA -0.084 56.160 56.287 -0.073 0.000 0.901 458 K CB 1.191 33.647 32.500 -0.074 0.000 0.765 458 K HN -0.007 nan 8.250 nan 0.000 0.480 459 T N -0.769 113.747 114.554 -0.063 0.000 3.511 459 T HA 0.033 4.383 4.350 0.000 0.000 0.220 459 T C -0.649 174.051 174.700 -0.000 0.000 0.962 459 T CA -0.133 61.943 62.100 -0.040 0.000 1.099 459 T CB 0.672 69.501 68.868 -0.064 0.000 1.197 459 T HN 0.118 nan 8.240 nan 0.000 0.343 460 E N 2.260 122.466 120.200 0.009 0.000 2.151 460 E HA 0.504 4.855 4.350 0.000 0.000 0.275 460 E C -0.422 176.188 176.600 0.016 0.000 0.936 460 E CA -0.020 56.406 56.400 0.042 0.000 0.777 460 E CB 1.577 31.326 29.700 0.082 0.000 1.108 460 E HN 0.632 nan 8.360 nan 0.000 0.401 461 T N 0.448 115.025 114.554 0.038 0.000 3.368 461 T HA 0.030 4.380 4.350 0.000 0.000 0.118 461 T C -0.167 174.573 174.700 0.067 0.000 0.788 461 T CA -0.253 61.862 62.100 0.024 0.000 0.733 461 T CB -0.680 68.194 68.868 0.011 0.000 1.236 461 T HN 0.494 nan 8.240 nan 0.000 0.259 462 D N 3.230 123.665 120.400 0.058 0.000 2.402 462 D HA 0.284 4.924 4.640 0.000 0.000 0.268 462 D C -0.453 175.902 176.300 0.092 0.000 1.294 462 D CA 0.456 54.495 54.000 0.066 0.000 0.945 462 D CB -0.082 40.743 40.800 0.042 0.000 1.112 462 D HN 0.568 nan 8.370 nan 0.000 0.517 463 M N 1.669 121.341 119.600 0.120 0.000 2.333 463 M HA 0.060 4.540 4.480 0.000 0.000 0.286 463 M C 0.215 176.569 176.300 0.091 0.000 1.113 463 M CA -0.701 54.666 55.300 0.112 0.000 0.959 463 M CB 2.431 35.138 32.600 0.179 0.000 1.776 463 M HN 0.039 nan 8.290 nan 0.000 0.492 464 S N 1.148 116.873 115.700 0.042 0.000 2.561 464 S HA 0.005 4.475 4.470 0.000 0.000 0.225 464 S C 1.206 175.814 174.600 0.014 0.000 0.977 464 S CA 0.515 58.733 58.200 0.030 0.000 0.926 464 S CB -0.038 63.171 63.200 0.016 0.000 0.769 464 S HN 0.612 nan 8.310 nan 0.000 0.533 465 L N 0.680 121.888 121.223 -0.026 0.000 2.529 465 L HA 0.242 4.582 4.340 0.000 0.000 0.223 465 L C 1.566 178.395 176.870 -0.068 0.000 1.113 465 L CA 1.187 55.985 54.840 -0.071 0.000 0.861 465 L CB -0.328 41.652 42.059 -0.131 0.000 1.012 465 L HN 0.230 nan 8.230 nan 0.000 0.461 466 H N 0.008 119.104 119.070 0.043 0.000 2.529 466 H HA 0.094 4.650 4.556 0.000 0.000 0.277 466 H C -0.990 174.360 175.328 0.036 0.000 0.999 466 H CA 0.425 56.506 56.048 0.055 0.000 1.256 466 H CB -0.858 28.945 29.762 0.068 0.000 1.402 466 H HN 0.330 nan 8.280 nan 0.000 0.566 467 P HA -0.236 nan 4.420 nan 0.000 0.205 467 P C 1.775 179.099 177.300 0.041 0.000 1.046 467 P CA 1.058 64.200 63.100 0.070 0.000 0.968 467 P CB -0.057 31.668 31.700 0.041 0.000 0.753 468 L N -1.462 119.773 121.223 0.020 0.000 2.551 468 L HA -0.009 4.331 4.340 0.000 0.000 0.228 468 L C 2.294 179.143 176.870 -0.036 0.000 1.153 468 L CA 1.191 56.023 54.840 -0.013 0.000 0.851 468 L CB -1.253 40.797 42.059 -0.015 0.000 0.959 468 L HN -0.020 nan 8.230 nan 0.000 0.451 469 L N -0.764 120.469 121.223 0.017 0.000 2.145 469 L HA -0.095 4.245 4.340 0.000 0.000 0.201 469 L C 2.263 179.112 176.870 -0.035 0.000 1.075 469 L CA 1.664 56.515 54.840 0.018 0.000 0.773 469 L CB -0.769 41.398 42.059 0.180 0.000 0.936 469 L HN 0.512 nan 8.230 nan 0.000 0.451 470 Q N -0.303 119.549 119.800 0.086 0.000 2.170 470 Q HA -0.275 4.066 4.340 0.000 0.000 0.203 470 Q C 1.765 177.752 176.000 -0.022 0.000 0.976 470 Q CA 1.718 57.564 55.803 0.071 0.000 0.858 470 Q CB 0.117 28.893 28.738 0.065 0.000 0.907 470 Q HN 0.358 nan 8.270 nan 0.000 0.433 471 E N 0.795 120.964 120.200 -0.053 0.000 2.097 471 E HA -0.171 4.179 4.350 0.000 0.000 0.196 471 E C 1.767 178.281 176.600 -0.142 0.000 1.000 471 E CA 1.525 57.882 56.400 -0.073 0.000 0.804 471 E CB -0.212 29.451 29.700 -0.063 0.000 0.740 471 E HN 0.527 nan 8.360 nan 0.000 0.454 472 I N -0.672 119.717 120.570 -0.301 0.000 2.439 472 I HA -0.197 3.973 4.170 0.000 0.000 0.251 472 I C 0.223 176.097 176.117 -0.405 0.000 1.139 472 I CA 0.649 61.673 61.300 -0.460 0.000 1.438 472 I CB -0.013 37.513 38.000 -0.790 0.000 1.085 472 I HN 0.055 nan 8.210 nan 0.000 0.427 473 Y N 1.720 122.014 120.300 -0.009 0.000 2.902 473 Y HA 0.299 4.849 4.550 0.000 0.000 0.353 473 Y C 1.157 177.057 175.900 -0.000 0.000 1.116 473 Y CA -1.306 56.784 58.100 -0.016 0.000 1.222 473 Y CB -0.568 37.883 38.460 -0.015 0.000 1.302 473 Y HN -0.064 nan 8.280 nan 0.000 0.590 474 K N 0.470 120.928 120.400 0.097 0.000 1.970 474 K HA -0.164 4.156 4.320 0.000 0.000 0.225 474 K C 0.368 177.024 176.600 0.093 0.000 1.045 474 K CA 2.177 58.505 56.287 0.068 0.000 1.002 474 K CB 0.125 32.646 32.500 0.035 0.000 0.743 474 K HN 0.420 nan 8.250 nan 0.000 0.445 475 D N -1.475 118.984 120.400 0.098 0.000 2.017 475 D HA 0.104 4.744 4.640 0.000 0.000 0.336 475 D C 0.481 176.889 176.300 0.181 0.000 1.104 475 D CA 0.116 54.190 54.000 0.125 0.000 0.965 475 D CB 0.418 41.273 40.800 0.091 0.000 1.864 475 D HN 0.142 nan 8.370 nan 0.000 0.538 476 L N 0.000 121.312 121.223 0.148 0.000 2.949 476 L HA 0.000 4.340 4.340 0.000 0.000 0.249 476 L CA 0.000 54.921 54.840 0.135 0.000 0.813 476 L CB 0.000 42.161 42.059 0.170 0.000 0.961 476 L HN 0.000 nan 8.230 nan 0.000 0.502