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 1zeo_1_A DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKTTDKSP FVIYDMNSLM DATA SEQUENCE MGEDKIKXXX XXXXXEQSKE VAIRIFQGCQ FRSVEAVQEI TEYAKSIPGF DATA SEQUENCE VNLDLNDQVT LLKYGVHEII YTMLASLMNK DGVLISEGQG FMTREFLKSL DATA SEQUENCE RKPFGDFMEP KFEFAVKFNA LELDDSDLAI FIAVIILSGD RPGLLNVKPI DATA SEQUENCE EDIQDNLLQA LELQLKLNHP ESSQLFAKLL QKMTDLRQIV TEHVQLLQVI DATA SEQUENCE KKTETDMSLH PLLQEIYKDL Y VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 207 E HA 0.000 nan 4.350 nan 0.000 0.291 207 E C 0.000 176.599 176.600 -0.001 0.000 1.382 207 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 207 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 208 S N 0.922 116.620 115.700 -0.004 0.000 2.365 208 S HA -0.163 4.324 4.470 0.029 0.000 0.225 208 S C 1.995 176.596 174.600 0.002 0.000 1.039 208 S CA 1.771 59.968 58.200 -0.005 0.000 1.033 208 S CB -0.612 62.584 63.200 -0.007 0.000 0.887 208 S HN 0.529 nan 8.310 nan 0.000 0.447 209 A N 2.095 124.917 122.820 0.004 0.000 1.917 209 A HA -0.230 4.107 4.320 0.029 0.000 0.219 209 A C 1.854 179.447 177.584 0.014 0.000 1.182 209 A CA 1.974 54.016 52.037 0.009 0.000 0.633 209 A CB -0.812 18.193 19.000 0.008 0.000 0.819 209 A HN 0.399 nan 8.150 nan 0.000 0.448 210 D N -0.152 120.254 120.400 0.010 0.000 2.144 210 D HA -0.096 4.561 4.640 0.029 0.000 0.199 210 D C 1.970 178.282 176.300 0.020 0.000 0.984 210 D CA 1.128 55.136 54.000 0.012 0.000 0.834 210 D CB -0.261 40.543 40.800 0.007 0.000 0.955 210 D HN 0.500 nan 8.370 nan 0.000 0.465 211 L N 0.084 121.318 121.223 0.018 0.000 2.072 211 L HA -0.076 4.281 4.340 0.029 0.000 0.205 211 L C 2.545 179.438 176.870 0.037 0.000 1.079 211 L CA 0.589 55.444 54.840 0.025 0.000 0.752 211 L CB -0.222 41.843 42.059 0.011 0.000 0.906 211 L HN -0.109 nan 8.230 nan 0.000 0.436 212 R N 0.587 121.104 120.500 0.030 0.000 2.096 212 R HA -0.123 4.234 4.340 0.029 0.000 0.235 212 R C 2.280 178.615 176.300 0.058 0.000 1.127 212 R CA 1.609 57.731 56.100 0.037 0.000 0.968 212 R CB -0.595 29.720 30.300 0.025 0.000 0.861 212 R HN 0.357 nan 8.270 nan 0.000 0.440 213 A N 0.019 122.872 122.820 0.055 0.000 1.898 213 A HA -0.106 4.231 4.320 0.029 0.000 0.216 213 A C 1.987 179.637 177.584 0.109 0.000 1.181 213 A CA 1.284 53.364 52.037 0.072 0.000 0.620 213 A CB -0.620 18.408 19.000 0.047 0.000 0.819 213 A HN 0.329 nan 8.150 nan 0.000 0.442 214 L N -0.235 121.044 121.223 0.093 0.000 2.083 214 L HA -0.031 4.326 4.340 0.029 0.000 0.209 214 L C 2.594 179.572 176.870 0.180 0.000 1.083 214 L CA 2.046 56.963 54.840 0.127 0.000 0.752 214 L CB -0.713 41.396 42.059 0.083 0.000 0.899 214 L HN 0.334 nan 8.230 nan 0.000 0.433 215 A N -0.480 122.421 122.820 0.134 0.000 1.898 215 A HA -0.240 4.097 4.320 0.029 0.000 0.216 215 A C 2.458 180.144 177.584 0.171 0.000 1.181 215 A CA 1.867 53.983 52.037 0.132 0.000 0.620 215 A CB -0.621 18.427 19.000 0.080 0.000 0.819 215 A HN 0.504 nan 8.150 nan 0.000 0.442 216 K N -0.949 119.550 120.400 0.164 0.000 2.026 216 K HA -0.272 4.065 4.320 0.029 0.000 0.208 216 K C 2.029 178.743 176.600 0.190 0.000 1.048 216 K CA 1.957 58.353 56.287 0.181 0.000 0.929 216 K CB -0.412 32.169 32.500 0.135 0.000 0.713 216 K HN 0.663 nan 8.250 nan 0.000 0.439 217 H N 0.806 119.943 119.070 0.112 0.000 2.290 217 H HA -0.106 4.469 4.556 0.031 0.000 0.298 217 H C 1.995 177.412 175.328 0.148 0.000 1.087 217 H CA 2.292 58.400 56.048 0.100 0.000 1.291 217 H CB -0.268 29.535 29.762 0.068 0.000 1.369 217 H HN 0.164 nan 8.280 nan 0.000 0.492 218 L N -0.870 120.425 121.223 0.119 0.000 2.017 218 L HA -0.198 4.159 4.340 0.029 0.000 0.208 218 L C 2.344 179.410 176.870 0.327 0.000 1.073 218 L CA 1.384 56.341 54.840 0.194 0.000 0.745 218 L CB -0.674 41.566 42.059 0.301 0.000 0.894 218 L HN 0.353 nan 8.230 nan 0.000 0.432 219 Y N 1.220 121.584 120.300 0.107 0.000 2.207 219 Y HA -0.306 4.258 4.550 0.023 0.000 0.287 219 Y C 2.226 178.207 175.900 0.134 0.000 1.156 219 Y CA 1.659 59.801 58.100 0.069 0.000 1.182 219 Y CB -0.537 37.929 38.460 0.011 0.000 0.979 219 Y HN 0.303 nan 8.280 nan 0.000 0.521 220 D N -0.948 119.486 120.400 0.057 0.000 2.084 220 D HA -0.160 4.497 4.640 0.029 0.000 0.194 220 D C 2.110 178.407 176.300 -0.006 0.000 0.990 220 D CA 2.081 56.040 54.000 -0.068 0.000 0.826 220 D CB -0.084 40.675 40.800 -0.067 0.000 0.971 220 D HN 0.317 nan 8.370 nan 0.000 0.453 221 S N -1.035 114.672 115.700 0.011 0.000 2.419 221 S HA -0.166 4.321 4.470 0.029 0.000 0.233 221 S C 1.768 176.527 174.600 0.265 0.000 1.016 221 S CA 0.731 58.975 58.200 0.074 0.000 0.974 221 S CB -0.649 62.543 63.200 -0.014 0.000 0.786 221 S HN 0.453 nan 8.310 nan 0.000 0.492 222 Y N 2.144 122.584 120.300 0.234 0.000 2.200 222 Y HA -0.036 4.526 4.550 0.021 0.000 0.290 222 Y C 1.868 177.851 175.900 0.138 0.000 1.137 222 Y CA 1.074 59.275 58.100 0.168 0.000 1.163 222 Y CB -0.390 38.195 38.460 0.209 0.000 0.988 222 Y HN 0.150 nan 8.280 nan 0.000 0.518 223 I N 0.321 121.051 120.570 0.267 0.000 2.315 223 I HA -0.290 3.897 4.170 0.029 0.000 0.248 223 I C 2.111 178.213 176.117 -0.024 0.000 1.117 223 I CA 1.501 62.860 61.300 0.099 0.000 1.404 223 I CB -0.280 37.705 38.000 -0.025 0.000 1.071 223 I HN 0.203 nan 8.210 nan 0.000 0.419 224 K N -0.010 120.361 120.400 -0.048 0.000 2.155 224 K HA -0.015 4.323 4.320 0.029 0.000 0.203 224 K C 2.099 178.593 176.600 -0.176 0.000 1.052 224 K CA 1.221 57.455 56.287 -0.089 0.000 0.948 224 K CB -0.062 32.397 32.500 -0.069 0.000 0.728 224 K HN 0.167 nan 8.250 nan 0.000 0.448 225 S N 0.260 115.777 115.700 -0.305 0.000 2.458 225 S HA 0.098 4.585 4.470 0.029 0.000 0.223 225 S C 0.008 174.093 174.600 -0.859 0.000 1.019 225 S CA 0.428 58.255 58.200 -0.622 0.000 0.937 225 S CB 0.114 62.793 63.200 -0.868 0.000 0.788 225 S HN 0.071 nan 8.310 nan 0.000 0.511 226 F N 1.147 120.933 119.950 -0.274 0.000 2.403 226 F HA 0.428 4.968 4.527 0.022 0.000 0.355 226 F C -2.042 173.640 175.800 -0.197 0.000 1.119 226 F CA -2.513 55.304 58.000 -0.305 0.000 1.007 226 F CB 1.082 39.750 39.000 -0.553 0.000 1.194 226 F HN -0.127 nan 8.300 nan 0.000 0.443 227 P HA -0.141 nan 4.420 nan 0.000 0.216 227 P C 0.042 177.363 177.300 0.034 0.000 1.153 227 P CA 1.006 64.113 63.100 0.012 0.000 0.848 227 P CB 0.380 32.084 31.700 0.007 0.000 0.787 228 L N 0.676 121.923 121.223 0.039 0.000 2.297 228 L HA 0.290 4.647 4.340 0.029 0.000 0.277 228 L C 0.314 177.206 176.870 0.036 0.000 1.040 228 L CA -0.631 54.233 54.840 0.041 0.000 0.867 228 L CB -0.437 41.645 42.059 0.038 0.000 1.244 228 L HN -0.073 nan 8.230 nan 0.000 0.433 229 T N 0.103 114.703 114.554 0.076 0.000 2.754 229 T HA 0.167 4.534 4.350 0.029 0.000 0.286 229 T C 1.097 175.874 174.700 0.130 0.000 0.997 229 T CA -0.143 62.042 62.100 0.141 0.000 0.982 229 T CB 0.815 69.829 68.868 0.243 0.000 1.027 229 T HN 0.627 nan 8.240 nan 0.000 0.529 230 K N 0.085 120.587 120.400 0.169 0.000 2.148 230 K HA -0.000 4.337 4.320 0.029 0.000 0.204 230 K C 2.362 179.025 176.600 0.105 0.000 1.050 230 K CA 0.978 57.340 56.287 0.124 0.000 0.942 230 K CB -0.757 31.819 32.500 0.125 0.000 0.724 230 K HN 0.702 nan 8.250 nan 0.000 0.446 231 A N 1.656 124.548 122.820 0.121 0.000 1.898 231 A HA -0.175 4.162 4.320 0.029 0.000 0.216 231 A C 2.053 179.685 177.584 0.081 0.000 1.181 231 A CA 1.653 53.748 52.037 0.096 0.000 0.620 231 A CB -0.431 18.638 19.000 0.114 0.000 0.819 231 A HN 0.365 nan 8.150 nan 0.000 0.442 232 K N -0.329 120.124 120.400 0.089 0.000 2.025 232 K HA -0.056 4.281 4.320 0.029 0.000 0.207 232 K C 2.190 178.829 176.600 0.066 0.000 1.049 232 K CA 1.175 57.505 56.287 0.071 0.000 0.933 232 K CB -0.361 32.182 32.500 0.071 0.000 0.714 232 K HN 0.333 nan 8.250 nan 0.000 0.438 233 A N 1.726 124.591 122.820 0.075 0.000 1.948 233 A HA -0.191 4.146 4.320 0.029 0.000 0.220 233 A C 2.062 179.686 177.584 0.068 0.000 1.177 233 A CA 1.441 53.525 52.037 0.078 0.000 0.636 233 A CB -0.479 18.573 19.000 0.087 0.000 0.815 233 A HN 0.249 nan 8.150 nan 0.000 0.449 234 R N -0.534 120.002 120.500 0.060 0.000 2.090 234 R HA 0.014 4.371 4.340 0.029 0.000 0.228 234 R C 2.451 178.768 176.300 0.028 0.000 1.110 234 R CA 1.315 57.442 56.100 0.044 0.000 0.973 234 R CB -1.276 29.049 30.300 0.041 0.000 0.869 234 R HN 0.538 nan 8.270 nan 0.000 0.440 235 A N 1.491 124.331 122.820 0.032 0.000 1.883 235 A HA -0.139 4.198 4.320 0.029 0.000 0.217 235 A C 2.320 179.911 177.584 0.012 0.000 1.186 235 A CA 1.369 53.419 52.037 0.022 0.000 0.624 235 A CB -0.562 18.456 19.000 0.029 0.000 0.822 235 A HN 0.194 nan 8.150 nan 0.000 0.444 236 I N -0.456 120.126 120.570 0.021 0.000 2.179 236 I HA -0.253 3.934 4.170 0.029 0.000 0.242 236 I C 2.305 178.406 176.117 -0.027 0.000 1.088 236 I CA 1.205 62.511 61.300 0.011 0.000 1.357 236 I CB -0.447 37.577 38.000 0.039 0.000 1.051 236 I HN 0.257 nan 8.210 nan 0.000 0.409 237 L N 0.321 121.530 121.223 -0.023 0.000 2.265 237 L HA -0.182 4.175 4.340 0.029 0.000 0.215 237 L C 2.492 179.306 176.870 -0.093 0.000 1.117 237 L CA 1.714 56.506 54.840 -0.081 0.000 0.782 237 L CB -0.831 41.218 42.059 -0.016 0.000 0.914 237 L HN 0.523 nan 8.230 nan 0.000 0.441 238 T N -5.171 109.353 114.554 -0.051 0.000 3.348 238 T HA 0.187 4.554 4.350 0.029 0.000 0.233 238 T C 1.435 176.108 174.700 -0.045 0.000 0.960 238 T CA 0.581 62.653 62.100 -0.047 0.000 1.343 238 T CB -0.058 68.796 68.868 -0.023 0.000 1.068 238 T HN 0.156 nan 8.240 nan 0.000 0.410 239 G N 0.005 108.788 108.800 -0.028 0.000 3.581 239 G HA2 0.237 4.214 3.960 0.029 0.000 0.248 239 G HA3 0.237 4.214 3.960 0.029 0.000 0.248 239 G C 0.735 175.625 174.900 -0.018 0.000 1.037 239 G CA -0.301 44.784 45.100 -0.026 0.000 0.902 239 G HN 0.433 nan 8.290 nan 0.000 0.512 240 K N 1.999 122.392 120.400 -0.011 0.000 3.025 240 K HA 0.119 4.456 4.320 0.029 0.000 0.260 240 K C 0.764 177.361 176.600 -0.006 0.000 1.023 240 K CA -0.088 56.197 56.287 -0.003 0.000 1.194 240 K CB -0.932 31.571 32.500 0.005 0.000 1.094 240 K HN 0.035 nan 8.250 nan 0.000 0.460 241 T N 0.018 114.563 114.554 -0.015 0.000 3.162 241 T HA 0.100 4.467 4.350 0.029 0.000 0.264 241 T C 0.103 174.797 174.700 -0.010 0.000 0.959 241 T CA 0.617 62.706 62.100 -0.019 0.000 1.118 241 T CB -0.205 68.641 68.868 -0.036 0.000 0.979 241 T HN 0.545 nan 8.240 nan 0.000 0.679 242 T N 1.858 116.412 114.554 -0.001 0.000 3.904 242 T HA 0.036 4.403 4.350 0.029 0.000 0.301 242 T C 1.140 175.847 174.700 0.013 0.000 0.910 242 T CA 0.160 62.262 62.100 0.004 0.000 1.207 242 T CB -0.131 68.739 68.868 0.004 0.000 1.036 242 T HN 0.606 nan 8.240 nan 0.000 0.462 243 D N 1.190 121.599 120.400 0.015 0.000 2.455 243 D HA 0.125 4.782 4.640 0.029 0.000 0.228 243 D C 1.281 177.598 176.300 0.028 0.000 1.070 243 D CA 0.295 54.308 54.000 0.022 0.000 0.881 243 D CB 0.216 41.027 40.800 0.019 0.000 1.087 243 D HN 0.254 nan 8.370 nan 0.000 0.498 244 K N 0.721 121.135 120.400 0.024 0.000 2.367 244 K HA 0.179 4.516 4.320 0.029 0.000 0.194 244 K C 0.271 176.889 176.600 0.029 0.000 1.027 244 K CA -0.098 56.207 56.287 0.029 0.000 1.075 244 K CB 0.763 33.278 32.500 0.024 0.000 0.845 244 K HN -0.094 nan 8.250 nan 0.000 0.529 245 S N 3.887 119.598 115.700 0.020 0.000 2.525 245 S HA 0.063 4.550 4.470 0.029 0.000 0.285 245 S C -1.795 172.831 174.600 0.042 0.000 1.283 245 S CA -0.785 57.420 58.200 0.009 0.000 1.072 245 S CB 0.233 63.430 63.200 -0.005 0.000 0.867 245 S HN 0.192 nan 8.310 nan 0.000 0.492 246 P HA 0.345 nan 4.420 nan 0.000 0.278 246 P C -0.782 176.596 177.300 0.130 0.000 1.258 246 P CA -0.712 62.460 63.100 0.120 0.000 0.811 246 P CB 0.553 32.344 31.700 0.152 0.000 1.063 247 F N 1.277 121.289 119.950 0.103 0.000 2.410 247 F HA 0.311 4.852 4.527 0.024 0.000 0.348 247 F C -0.475 175.420 175.800 0.158 0.000 1.106 247 F CA -0.391 57.670 58.000 0.101 0.000 1.163 247 F CB 0.811 39.858 39.000 0.079 0.000 1.129 247 F HN -0.030 nan 8.300 nan 0.000 0.516 248 V N 7.846 127.451 119.914 -0.514 0.000 2.439 248 V HA 0.312 4.449 4.120 0.029 0.000 0.282 248 V C 0.071 176.177 176.094 0.020 0.000 1.039 248 V CA -0.621 61.636 62.300 -0.073 0.000 0.913 248 V CB 1.355 33.160 31.823 -0.029 0.000 0.983 248 V HN 0.563 nan 8.190 nan 0.000 0.460 249 I N 6.198 126.887 120.570 0.198 0.000 2.359 249 I HA 0.298 4.485 4.170 0.029 0.000 0.284 249 I C 0.066 176.135 176.117 -0.079 0.000 1.018 249 I CA -0.344 61.003 61.300 0.079 0.000 1.173 249 I CB 0.902 38.919 38.000 0.028 0.000 1.326 249 I HN 0.830 nan 8.210 nan 0.000 0.462 250 Y N 3.124 123.238 120.300 -0.310 0.000 2.471 250 Y HA 0.430 4.997 4.550 0.028 0.000 0.249 250 Y C -0.114 175.561 175.900 -0.376 0.000 1.116 250 Y CA -0.881 57.064 58.100 -0.258 0.000 1.240 250 Y CB 0.050 38.463 38.460 -0.077 0.000 1.251 250 Y HN 0.480 nan 8.280 nan 0.000 0.527 251 D N -1.389 118.338 120.400 -1.123 0.000 2.643 251 D HA 0.140 4.797 4.640 0.029 0.000 0.283 251 D C 0.823 176.763 176.300 -0.600 0.000 1.242 251 D CA -0.630 52.941 54.000 -0.715 0.000 0.863 251 D CB 0.563 41.021 40.800 -0.570 0.000 1.382 251 D HN -0.106 nan 8.370 nan 0.000 0.444 252 M N 0.455 119.991 119.600 -0.106 0.000 2.089 252 M HA -0.188 4.309 4.480 0.029 0.000 0.257 252 M C 1.373 177.616 176.300 -0.094 0.000 1.071 252 M CA 1.955 57.264 55.300 0.016 0.000 1.096 252 M CB -1.513 31.123 32.600 0.060 0.000 1.330 252 M HN 0.492 nan 8.290 nan 0.000 0.403 253 N N 0.320 118.933 118.700 -0.145 0.000 2.171 253 N HA -0.082 4.675 4.740 0.029 0.000 0.184 253 N C 1.781 177.218 175.510 -0.121 0.000 1.021 253 N CA 1.719 54.703 53.050 -0.110 0.000 0.854 253 N CB -0.165 38.274 38.487 -0.079 0.000 0.994 253 N HN 0.442 nan 8.380 nan 0.000 0.426 254 S N 0.082 115.647 115.700 -0.226 0.000 2.419 254 S HA -0.129 4.358 4.470 0.029 0.000 0.233 254 S C 1.906 176.496 174.600 -0.016 0.000 1.016 254 S CA 0.649 58.808 58.200 -0.068 0.000 0.974 254 S CB -0.530 62.565 63.200 -0.175 0.000 0.786 254 S HN 0.292 nan 8.310 nan 0.000 0.492 255 L N 1.034 122.172 121.223 -0.141 0.000 2.083 255 L HA 0.021 4.378 4.340 0.029 0.000 0.209 255 L C 2.305 179.143 176.870 -0.053 0.000 1.083 255 L CA 1.794 56.587 54.840 -0.078 0.000 0.752 255 L CB -0.650 41.378 42.059 -0.052 0.000 0.899 255 L HN 0.301 nan 8.230 nan 0.000 0.433 256 M N -2.194 117.372 119.600 -0.055 0.000 2.248 256 M HA -0.031 4.466 4.480 0.029 0.000 0.265 256 M C 2.185 178.438 176.300 -0.080 0.000 1.079 256 M CA 1.057 56.325 55.300 -0.054 0.000 1.150 256 M CB -1.117 31.462 32.600 -0.035 0.000 1.366 256 M HN 0.229 nan 8.290 nan 0.000 0.433 257 M N 0.763 120.324 119.600 -0.065 0.000 2.108 257 M HA -0.065 4.432 4.480 0.029 0.000 0.261 257 M C 2.144 178.286 176.300 -0.263 0.000 1.066 257 M CA 1.780 57.035 55.300 -0.075 0.000 1.107 257 M CB -1.632 31.000 32.600 0.054 0.000 1.356 257 M HN 0.429 nan 8.290 nan 0.000 0.406 258 G N -0.485 108.064 108.800 -0.420 0.000 2.838 258 G HA2 -0.099 3.878 3.960 0.029 0.000 0.210 258 G HA3 -0.099 3.878 3.960 0.029 0.000 0.210 258 G C 1.119 175.773 174.900 -0.410 0.000 1.153 258 G CA 0.166 44.744 45.100 -0.870 0.000 0.778 258 G HN 0.563 nan 8.290 nan 0.000 0.539 259 E N 1.840 121.911 120.200 -0.214 0.000 2.492 259 E HA -0.181 4.186 4.350 0.029 0.000 0.204 259 E C 0.652 177.179 176.600 -0.121 0.000 1.073 259 E CA 1.066 57.392 56.400 -0.123 0.000 0.887 259 E CB -0.425 29.230 29.700 -0.075 0.000 0.813 259 E HN 0.352 nan 8.360 nan 0.000 0.562 260 D N 0.136 120.437 120.400 -0.165 0.000 2.310 260 D HA -0.059 4.598 4.640 0.029 0.000 0.212 260 D C 1.014 177.255 176.300 -0.098 0.000 0.965 260 D CA 0.976 54.902 54.000 -0.124 0.000 0.879 260 D CB 0.225 40.944 40.800 -0.135 0.000 0.921 260 D HN 0.128 nan 8.370 nan 0.000 0.510 261 K N -0.711 119.626 120.400 -0.104 0.000 2.440 261 K HA 0.205 4.542 4.320 0.029 0.000 0.207 261 K C 0.108 176.692 176.600 -0.027 0.000 1.112 261 K CA -0.100 56.155 56.287 -0.053 0.000 1.036 261 K CB 1.250 33.730 32.500 -0.033 0.000 0.935 261 K HN -0.029 nan 8.250 nan 0.000 0.564 262 I N 0.609 121.156 120.570 -0.037 0.000 3.640 262 I HA 0.253 4.441 4.170 0.029 0.000 0.288 262 I C 0.574 176.674 176.117 -0.029 0.000 1.248 262 I CA -0.835 60.460 61.300 -0.008 0.000 0.911 262 I CB 0.301 38.303 38.000 0.004 0.000 1.533 262 I HN -0.158 nan 8.210 nan 0.000 0.686 273 Q N 0.880 120.682 119.800 0.003 0.000 2.077 273 Q HA -0.188 4.170 4.340 0.029 0.000 0.206 273 Q C 1.628 177.631 176.000 0.005 0.000 0.989 273 Q CA 2.329 58.136 55.803 0.007 0.000 0.853 273 Q CB 0.120 28.867 28.738 0.014 0.000 0.907 273 Q HN 0.395 nan 8.270 nan 0.000 0.418 274 S N 0.608 116.312 115.700 0.007 0.000 2.369 274 S HA -0.270 4.217 4.470 0.029 0.000 0.225 274 S C 1.731 176.311 174.600 -0.033 0.000 1.043 274 S CA 1.811 60.011 58.200 -0.001 0.000 1.074 274 S CB -0.393 62.811 63.200 0.006 0.000 0.962 274 S HN 0.380 nan 8.310 nan 0.000 0.433 275 K N 1.250 121.633 120.400 -0.029 0.000 2.001 275 K HA -0.222 4.116 4.320 0.029 0.000 0.214 275 K C 2.266 178.813 176.600 -0.089 0.000 1.050 275 K CA 1.918 58.175 56.287 -0.051 0.000 0.934 275 K CB -0.317 32.170 32.500 -0.021 0.000 0.718 275 K HN 0.421 nan 8.250 nan 0.000 0.443 276 E N 0.084 120.251 120.200 -0.054 0.000 2.023 276 E HA -0.200 4.167 4.350 0.029 0.000 0.196 276 E C 1.991 178.553 176.600 -0.063 0.000 1.003 276 E CA 1.867 58.236 56.400 -0.051 0.000 0.809 276 E CB -0.050 29.636 29.700 -0.023 0.000 0.755 276 E HN 0.230 nan 8.360 nan 0.000 0.449 277 V N 1.498 121.389 119.914 -0.038 0.000 2.252 277 V HA -0.338 3.799 4.120 0.029 0.000 0.249 277 V C 2.546 178.592 176.094 -0.080 0.000 1.056 277 V CA 2.136 64.430 62.300 -0.012 0.000 1.022 277 V CB -0.986 30.869 31.823 0.052 0.000 0.641 277 V HN 0.489 nan 8.190 nan 0.000 0.445 278 A N -0.961 121.749 122.820 -0.184 0.000 2.084 278 A HA -0.185 4.152 4.320 0.029 0.000 0.221 278 A C 2.147 179.400 177.584 -0.552 0.000 1.161 278 A CA 1.997 53.809 52.037 -0.375 0.000 0.653 278 A CB -0.533 18.173 19.000 -0.490 0.000 0.802 278 A HN 0.577 nan 8.150 nan 0.000 0.457 279 I N -1.835 118.497 120.570 -0.396 0.000 2.867 279 I HA -0.063 4.124 4.170 0.029 0.000 0.265 279 I C 2.416 178.521 176.117 -0.020 0.000 1.162 279 I CA 0.186 61.328 61.300 -0.263 0.000 1.471 279 I CB -0.157 37.712 38.000 -0.219 0.000 1.123 279 I HN 0.213 nan 8.210 nan 0.000 0.440 280 R N 0.757 121.247 120.500 -0.017 0.000 2.115 280 R HA -0.039 4.318 4.340 0.029 0.000 0.230 280 R C 2.108 178.451 176.300 0.071 0.000 1.111 280 R CA 1.236 57.358 56.100 0.037 0.000 0.976 280 R CB -0.310 30.007 30.300 0.029 0.000 0.870 280 R HN 0.392 nan 8.270 nan 0.000 0.445 281 I N -0.223 120.385 120.570 0.063 0.000 2.353 281 I HA -0.223 3.964 4.170 0.029 0.000 0.248 281 I C 2.203 178.378 176.117 0.096 0.000 1.119 281 I CA 0.773 62.124 61.300 0.085 0.000 1.417 281 I CB -0.297 37.749 38.000 0.077 0.000 1.078 281 I HN -0.012 nan 8.210 nan 0.000 0.421 282 F N 1.770 121.699 119.950 -0.035 0.000 2.046 282 F HA -0.310 4.235 4.527 0.030 0.000 0.297 282 F C 2.728 178.553 175.800 0.041 0.000 1.123 282 F CA 1.988 59.998 58.000 0.016 0.000 1.199 282 F CB -0.421 38.616 39.000 0.063 0.000 0.972 282 F HN -0.010 nan 8.300 nan 0.000 0.474 283 Q N 0.104 120.093 119.800 0.316 0.000 2.291 283 Q HA -0.125 4.232 4.340 0.029 0.000 0.206 283 Q C 2.190 178.263 176.000 0.122 0.000 0.976 283 Q CA 1.330 57.262 55.803 0.215 0.000 0.875 283 Q CB -0.562 28.305 28.738 0.214 0.000 0.927 283 Q HN 0.597 nan 8.270 nan 0.000 0.450 284 G N -0.034 108.824 108.800 0.098 0.000 2.394 284 G HA2 -0.218 3.759 3.960 0.029 0.000 0.215 284 G HA3 -0.218 3.759 3.960 0.029 0.000 0.215 284 G C 1.475 176.428 174.900 0.088 0.000 1.165 284 G CA 0.752 45.923 45.100 0.118 0.000 0.784 284 G HN 0.442 nan 8.290 nan 0.000 0.535 285 C N -0.016 119.266 119.300 -0.029 0.000 2.435 285 C HA 0.007 4.484 4.460 0.029 0.000 0.279 285 C C 2.737 177.645 174.990 -0.137 0.000 1.321 285 C CA 1.007 59.963 59.018 -0.103 0.000 1.752 285 C CB -0.715 26.903 27.740 -0.204 0.000 1.959 285 C HN 0.593 nan 8.230 nan 0.000 0.500 286 Q N -0.117 119.593 119.800 -0.150 0.000 2.079 286 Q HA -0.213 4.144 4.340 0.029 0.000 0.200 286 Q C 2.070 178.043 176.000 -0.045 0.000 0.974 286 Q CA 1.694 57.431 55.803 -0.109 0.000 0.840 286 Q CB -0.299 28.402 28.738 -0.061 0.000 0.898 286 Q HN 0.677 nan 8.270 nan 0.000 0.430 287 F N 1.378 121.305 119.950 -0.039 0.000 2.069 287 F HA -0.217 4.325 4.527 0.025 0.000 0.298 287 F C 2.309 178.076 175.800 -0.055 0.000 1.113 287 F CA 1.945 59.934 58.000 -0.019 0.000 1.214 287 F CB -0.429 38.573 39.000 0.003 0.000 0.978 287 F HN 0.011 nan 8.300 nan 0.000 0.474 288 R N 0.715 120.930 120.500 -0.475 0.000 2.105 288 R HA -0.143 4.215 4.340 0.029 0.000 0.239 288 R C 2.514 178.566 176.300 -0.414 0.000 1.135 288 R CA 1.802 57.602 56.100 -0.501 0.000 0.967 288 R CB -1.401 28.803 30.300 -0.161 0.000 0.861 288 R HN 0.417 nan 8.270 nan 0.000 0.442 289 S N -0.876 114.639 115.700 -0.309 0.000 2.353 289 S HA -0.099 4.388 4.470 0.029 0.000 0.222 289 S C 1.875 176.272 174.600 -0.338 0.000 1.035 289 S CA 1.549 59.581 58.200 -0.279 0.000 1.025 289 S CB -0.366 62.721 63.200 -0.188 0.000 0.902 289 S HN 0.205 nan 8.310 nan 0.000 0.440 290 V N 1.541 121.225 119.914 -0.384 0.000 2.407 290 V HA -0.141 3.996 4.120 0.029 0.000 0.248 290 V C 2.477 178.349 176.094 -0.370 0.000 1.055 290 V CA 2.239 64.284 62.300 -0.425 0.000 1.049 290 V CB -0.720 30.766 31.823 -0.562 0.000 0.662 290 V HN 0.594 nan 8.190 nan 0.000 0.455 291 E N 0.121 120.051 120.200 -0.450 0.000 2.106 291 E HA -0.186 4.181 4.350 0.029 0.000 0.192 291 E C 2.231 178.673 176.600 -0.263 0.000 0.984 291 E CA 1.211 57.384 56.400 -0.378 0.000 0.806 291 E CB -0.200 29.172 29.700 -0.547 0.000 0.750 291 E HN 0.575 nan 8.360 nan 0.000 0.458 292 A N 0.402 123.060 122.820 -0.269 0.000 1.898 292 A HA -0.113 4.224 4.320 0.029 0.000 0.216 292 A C 2.386 179.856 177.584 -0.190 0.000 1.181 292 A CA 1.240 53.161 52.037 -0.193 0.000 0.620 292 A CB -0.648 18.213 19.000 -0.231 0.000 0.819 292 A HN 0.218 nan 8.150 nan 0.000 0.442 293 V N 0.301 120.060 119.914 -0.258 0.000 2.255 293 V HA -0.368 3.769 4.120 0.029 0.000 0.247 293 V C 2.674 178.660 176.094 -0.181 0.000 1.051 293 V CA 2.431 64.582 62.300 -0.248 0.000 1.018 293 V CB -1.003 30.649 31.823 -0.285 0.000 0.641 293 V HN 0.689 nan 8.190 nan 0.000 0.445 294 Q N -0.566 119.127 119.800 -0.178 0.000 2.197 294 Q HA -0.295 4.062 4.340 0.029 0.000 0.207 294 Q C 2.195 178.106 176.000 -0.149 0.000 0.984 294 Q CA 2.039 57.756 55.803 -0.144 0.000 0.869 294 Q CB -0.221 28.436 28.738 -0.135 0.000 0.906 294 Q HN 0.705 nan 8.270 nan 0.000 0.426 295 E N 0.557 120.662 120.200 -0.159 0.000 2.028 295 E HA -0.125 4.242 4.350 0.029 0.000 0.190 295 E C 1.954 178.409 176.600 -0.242 0.000 0.984 295 E CA 0.822 57.084 56.400 -0.231 0.000 0.800 295 E CB 0.006 29.611 29.700 -0.159 0.000 0.758 295 E HN 0.310 nan 8.360 nan 0.000 0.448 296 I N 0.915 121.462 120.570 -0.038 0.000 2.286 296 I HA -0.264 3.923 4.170 0.029 0.000 0.248 296 I C 2.268 178.363 176.117 -0.037 0.000 1.115 296 I CA 1.097 62.439 61.300 0.070 0.000 1.392 296 I CB -0.362 37.656 38.000 0.031 0.000 1.065 296 I HN 0.135 nan 8.210 nan 0.000 0.418 297 T N -0.197 114.295 114.554 -0.103 0.000 2.788 297 T HA -0.235 4.133 4.350 0.029 0.000 0.268 297 T C 1.801 176.420 174.700 -0.135 0.000 1.044 297 T CA 1.506 63.533 62.100 -0.123 0.000 1.139 297 T CB -0.235 68.575 68.868 -0.097 0.000 0.867 297 T HN 0.447 nan 8.240 nan 0.000 0.454 298 E N -0.224 119.895 120.200 -0.136 0.000 2.072 298 E HA -0.169 4.198 4.350 0.029 0.000 0.191 298 E C 2.024 178.542 176.600 -0.137 0.000 0.985 298 E CA 0.868 57.186 56.400 -0.138 0.000 0.801 298 E CB -0.202 29.396 29.700 -0.169 0.000 0.750 298 E HN 0.591 nan 8.360 nan 0.000 0.452 299 Y N 0.996 121.119 120.300 -0.295 0.000 2.097 299 Y HA -0.228 4.341 4.550 0.032 0.000 0.282 299 Y C 2.119 177.905 175.900 -0.189 0.000 1.152 299 Y CA 1.832 59.788 58.100 -0.240 0.000 1.136 299 Y CB -0.806 37.528 38.460 -0.211 0.000 0.975 299 Y HN 0.125 nan 8.280 nan 0.000 0.498 300 A N 0.446 123.068 122.820 -0.330 0.000 1.927 300 A HA -0.330 4.007 4.320 0.029 0.000 0.220 300 A C 2.184 179.374 177.584 -0.658 0.000 1.185 300 A CA 2.457 54.086 52.037 -0.679 0.000 0.639 300 A CB -0.767 17.689 19.000 -0.906 0.000 0.820 300 A HN 0.583 nan 8.150 nan 0.000 0.451 301 K N 0.174 120.367 120.400 -0.346 0.000 2.209 301 K HA -0.112 4.225 4.320 0.029 0.000 0.204 301 K C 2.205 178.766 176.600 -0.066 0.000 1.048 301 K CA 1.459 57.698 56.287 -0.080 0.000 0.940 301 K CB -0.166 32.321 32.500 -0.023 0.000 0.729 301 K HN 0.694 nan 8.250 nan 0.000 0.451 302 S N 0.524 116.117 115.700 -0.178 0.000 2.522 302 S HA 0.021 4.508 4.470 0.029 0.000 0.227 302 S C 0.754 175.355 174.600 0.002 0.000 0.986 302 S CA -0.106 58.045 58.200 -0.082 0.000 0.929 302 S CB -0.403 62.698 63.200 -0.165 0.000 0.769 302 S HN 0.109 nan 8.310 nan 0.000 0.529 303 I N 3.291 123.767 120.570 -0.156 0.000 2.587 303 I HA 0.190 4.377 4.170 0.029 0.000 0.284 303 I C -2.392 173.762 176.117 0.062 0.000 1.134 303 I CA -2.035 59.234 61.300 -0.051 0.000 1.410 303 I CB 0.190 38.128 38.000 -0.104 0.000 1.392 303 I HN 0.007 nan 8.210 nan 0.000 0.545 304 P HA 0.001 nan 4.420 nan 0.000 0.260 304 P C 0.871 178.196 177.300 0.041 0.000 1.185 304 P CA 0.893 63.991 63.100 -0.003 0.000 0.763 304 P CB 0.627 32.280 31.700 -0.079 0.000 0.776 305 G N 3.090 111.916 108.800 0.043 0.000 2.308 305 G HA2 -0.379 3.598 3.960 0.029 0.000 0.221 305 G HA3 -0.379 3.598 3.960 0.029 0.000 0.221 305 G C 0.980 175.911 174.900 0.051 0.000 1.032 305 G CA 0.181 45.302 45.100 0.036 0.000 0.623 305 G HN 0.486 nan 8.290 nan 0.000 0.506 306 F N 2.368 122.302 119.950 -0.026 0.000 2.115 306 F HA -0.121 4.425 4.527 0.031 0.000 0.300 306 F C 2.728 178.513 175.800 -0.024 0.000 1.092 306 F CA 3.420 61.404 58.000 -0.026 0.000 1.245 306 F CB -0.099 38.878 39.000 -0.038 0.000 0.995 306 F HN 0.543 nan 8.300 nan 0.000 0.481 307 V N -2.001 117.972 119.914 0.098 0.000 3.217 307 V HA -0.082 4.055 4.120 0.029 0.000 0.264 307 V C 1.073 177.120 176.094 -0.078 0.000 1.135 307 V CA 1.785 64.091 62.300 0.010 0.000 1.142 307 V CB -1.258 30.621 31.823 0.094 0.000 0.754 307 V HN 0.372 nan 8.190 nan 0.000 0.484 308 N N 0.678 119.330 118.700 -0.079 0.000 2.398 308 N HA 0.305 5.062 4.740 0.029 0.000 0.188 308 N C 0.333 175.776 175.510 -0.111 0.000 1.122 308 N CA 0.053 53.059 53.050 -0.075 0.000 0.866 308 N CB -0.013 38.447 38.487 -0.046 0.000 0.970 308 N HN 0.463 nan 8.380 nan 0.000 0.462 309 L N 0.076 121.185 121.223 -0.191 0.000 2.454 309 L HA 0.159 4.516 4.340 0.029 0.000 0.256 309 L C 0.741 177.507 176.870 -0.172 0.000 1.136 309 L CA -0.784 53.937 54.840 -0.198 0.000 0.804 309 L CB 0.388 42.265 42.059 -0.303 0.000 1.181 309 L HN 0.193 nan 8.230 nan 0.000 0.469 310 D N 0.996 121.317 120.400 -0.132 0.000 2.531 310 D HA -0.069 4.588 4.640 0.029 0.000 0.239 310 D C 1.076 177.305 176.300 -0.119 0.000 1.144 310 D CA 0.285 54.226 54.000 -0.098 0.000 0.869 310 D CB 1.030 41.787 40.800 -0.072 0.000 1.160 310 D HN 0.467 nan 8.370 nan 0.000 0.484 311 L N 4.753 125.922 121.223 -0.090 0.000 2.081 311 L HA -0.260 4.097 4.340 0.029 0.000 0.212 311 L C 1.944 178.777 176.870 -0.062 0.000 1.080 311 L CA 1.087 55.880 54.840 -0.078 0.000 0.754 311 L CB -0.205 41.827 42.059 -0.045 0.000 0.893 311 L HN 0.506 nan 8.230 nan 0.000 0.433 312 N N -0.156 118.515 118.700 -0.048 0.000 2.188 312 N HA -0.181 4.576 4.740 0.029 0.000 0.184 312 N C 1.326 176.819 175.510 -0.028 0.000 1.018 312 N CA 1.454 54.488 53.050 -0.027 0.000 0.858 312 N CB -0.304 38.171 38.487 -0.020 0.000 0.989 312 N HN 0.385 nan 8.380 nan 0.000 0.426 313 D N 1.228 121.593 120.400 -0.059 0.000 2.149 313 D HA -0.075 4.582 4.640 0.029 0.000 0.201 313 D C 1.988 178.238 176.300 -0.084 0.000 0.972 313 D CA 0.685 54.647 54.000 -0.064 0.000 0.835 313 D CB -0.174 40.571 40.800 -0.092 0.000 0.966 313 D HN 0.346 nan 8.370 nan 0.000 0.476 314 Q N 0.185 119.879 119.800 -0.177 0.000 2.096 314 Q HA -0.117 4.240 4.340 0.029 0.000 0.204 314 Q C 2.333 178.392 176.000 0.098 0.000 0.982 314 Q CA 0.978 56.654 55.803 -0.213 0.000 0.850 314 Q CB 0.004 28.571 28.738 -0.285 0.000 0.901 314 Q HN 0.148 nan 8.270 nan 0.000 0.422 315 V N 0.280 120.223 119.914 0.047 0.000 2.295 315 V HA -0.272 3.866 4.120 0.029 0.000 0.246 315 V C 2.191 178.334 176.094 0.081 0.000 1.049 315 V CA 2.202 64.540 62.300 0.063 0.000 1.024 315 V CB -0.814 31.025 31.823 0.027 0.000 0.648 315 V HN 0.430 nan 8.190 nan 0.000 0.447 316 T N 0.391 114.997 114.554 0.086 0.000 2.833 316 T HA -0.118 4.249 4.350 0.029 0.000 0.269 316 T C 1.801 176.629 174.700 0.215 0.000 1.054 316 T CA 1.420 63.612 62.100 0.154 0.000 1.135 316 T CB -0.277 68.656 68.868 0.110 0.000 0.869 316 T HN 0.317 nan 8.240 nan 0.000 0.466 317 L N 0.008 121.335 121.223 0.174 0.000 2.217 317 L HA 0.064 4.421 4.340 0.029 0.000 0.211 317 L C 2.286 179.269 176.870 0.188 0.000 1.107 317 L CA 0.795 55.759 54.840 0.206 0.000 0.783 317 L CB -0.420 41.812 42.059 0.289 0.000 0.919 317 L HN 0.251 nan 8.230 nan 0.000 0.442 318 L N -0.379 120.942 121.223 0.163 0.000 2.095 318 L HA -0.141 4.216 4.340 0.029 0.000 0.204 318 L C 2.686 179.549 176.870 -0.012 0.000 1.080 318 L CA 0.911 55.787 54.840 0.060 0.000 0.759 318 L CB -0.369 41.724 42.059 0.055 0.000 0.914 318 L HN 0.193 nan 8.230 nan 0.000 0.439 319 K N 0.058 120.447 120.400 -0.018 0.000 2.020 319 K HA -0.237 4.100 4.320 0.029 0.000 0.212 319 K C 1.947 178.387 176.600 -0.266 0.000 1.050 319 K CA 2.064 58.243 56.287 -0.180 0.000 0.929 319 K CB -0.163 32.194 32.500 -0.238 0.000 0.714 319 K HN 0.221 nan 8.250 nan 0.000 0.443 320 Y N -1.052 119.211 120.300 -0.061 0.000 2.510 320 Y HA 0.177 4.744 4.550 0.028 0.000 0.273 320 Y C 2.185 178.086 175.900 0.002 0.000 1.119 320 Y CA 0.520 58.590 58.100 -0.049 0.000 1.286 320 Y CB 0.125 38.533 38.460 -0.087 0.000 1.061 320 Y HN 0.190 nan 8.280 nan 0.000 0.542 321 G N -0.838 108.032 108.800 0.117 0.000 2.453 321 G HA2 -0.135 3.842 3.960 0.029 0.000 0.215 321 G HA3 -0.135 3.842 3.960 0.029 0.000 0.215 321 G C 1.768 176.637 174.900 -0.053 0.000 1.147 321 G CA 0.778 45.904 45.100 0.044 0.000 0.802 321 G HN 0.254 nan 8.290 nan 0.000 0.535 322 V N 0.761 120.606 119.914 -0.115 0.000 2.255 322 V HA -0.244 3.893 4.120 0.029 0.000 0.247 322 V C 2.553 178.396 176.094 -0.417 0.000 1.051 322 V CA 2.726 64.869 62.300 -0.262 0.000 1.018 322 V CB -0.550 31.077 31.823 -0.326 0.000 0.641 322 V HN 0.549 nan 8.190 nan 0.000 0.445 323 H N -0.212 118.695 119.070 -0.272 0.000 2.389 323 H HA -0.082 4.492 4.556 0.029 0.000 0.299 323 H C 2.317 177.366 175.328 -0.465 0.000 1.081 323 H CA 1.765 57.533 56.048 -0.467 0.000 1.345 323 H CB 0.003 29.591 29.762 -0.290 0.000 1.393 323 H HN 0.539 nan 8.280 nan 0.000 0.520 324 E N 0.216 120.362 120.200 -0.089 0.000 2.118 324 E HA -0.160 4.207 4.350 0.029 0.000 0.195 324 E C 1.896 178.386 176.600 -0.183 0.000 0.992 324 E CA 1.133 57.493 56.400 -0.066 0.000 0.804 324 E CB 0.009 29.702 29.700 -0.011 0.000 0.741 324 E HN 0.496 nan 8.360 nan 0.000 0.458 325 I N 0.561 120.999 120.570 -0.220 0.000 2.286 325 I HA -0.239 3.948 4.170 0.029 0.000 0.245 325 I C 2.351 178.289 176.117 -0.298 0.000 1.104 325 I CA 0.873 62.035 61.300 -0.230 0.000 1.397 325 I CB -0.262 37.628 38.000 -0.184 0.000 1.072 325 I HN 0.131 nan 8.210 nan 0.000 0.417 326 I N 0.171 120.483 120.570 -0.430 0.000 2.163 326 I HA -0.339 3.848 4.170 0.029 0.000 0.243 326 I C 2.482 178.348 176.117 -0.420 0.000 1.085 326 I CA 1.795 62.796 61.300 -0.498 0.000 1.347 326 I CB -0.358 37.210 38.000 -0.720 0.000 1.044 326 I HN 0.156 nan 8.210 nan 0.000 0.408 327 Y N 0.417 120.599 120.300 -0.197 0.000 2.373 327 Y HA -0.151 4.416 4.550 0.028 0.000 0.293 327 Y C 2.783 178.567 175.900 -0.193 0.000 1.129 327 Y CA 0.978 58.943 58.100 -0.225 0.000 1.226 327 Y CB -1.527 36.734 38.460 -0.332 0.000 1.000 327 Y HN 0.127 nan 8.280 nan 0.000 0.549 328 T N -0.047 114.443 114.554 -0.107 0.000 2.701 328 T HA -0.181 4.186 4.350 0.029 0.000 0.263 328 T C 1.962 176.656 174.700 -0.011 0.000 1.040 328 T CA 1.641 63.675 62.100 -0.110 0.000 1.147 328 T CB -0.336 68.473 68.868 -0.099 0.000 0.865 328 T HN 0.269 nan 8.240 nan 0.000 0.426 329 M N 0.479 120.034 119.600 -0.075 0.000 2.394 329 M HA 0.090 4.587 4.480 0.029 0.000 0.264 329 M C 2.116 178.391 176.300 -0.042 0.000 1.073 329 M CA 0.744 55.994 55.300 -0.083 0.000 1.111 329 M CB -0.358 32.072 32.600 -0.282 0.000 1.401 329 M HN 0.140 nan 8.290 nan 0.000 0.448 330 L N 0.665 121.866 121.223 -0.038 0.000 2.275 330 L HA 0.026 4.384 4.340 0.029 0.000 0.215 330 L C 2.375 179.268 176.870 0.038 0.000 1.119 330 L CA 1.371 56.202 54.840 -0.015 0.000 0.790 330 L CB -0.579 41.473 42.059 -0.011 0.000 0.919 330 L HN 0.160 nan 8.230 nan 0.000 0.443 331 A N -1.542 121.345 122.820 0.111 0.000 1.969 331 A HA -0.124 4.214 4.320 0.029 0.000 0.218 331 A C 2.365 180.040 177.584 0.150 0.000 1.169 331 A CA 1.529 53.667 52.037 0.167 0.000 0.635 331 A CB -0.738 18.440 19.000 0.297 0.000 0.810 331 A HN 0.474 nan 8.150 nan 0.000 0.445 332 S N -0.414 115.368 115.700 0.137 0.000 2.419 332 S HA -0.113 4.374 4.470 0.029 0.000 0.235 332 S C 1.273 175.934 174.600 0.101 0.000 1.019 332 S CA 1.355 59.625 58.200 0.116 0.000 0.982 332 S CB -0.230 63.026 63.200 0.093 0.000 0.789 332 S HN 0.392 nan 8.310 nan 0.000 0.490 333 L N 0.136 121.412 121.223 0.088 0.000 2.592 333 L HA 0.361 4.718 4.340 0.029 0.000 0.227 333 L C 0.359 177.324 176.870 0.159 0.000 1.127 333 L CA 0.661 55.566 54.840 0.108 0.000 0.884 333 L CB -0.548 41.554 42.059 0.071 0.000 1.065 333 L HN 0.249 nan 8.230 nan 0.000 0.457 334 M N -0.335 119.356 119.600 0.152 0.000 2.664 334 M HA 0.426 4.924 4.480 0.029 0.000 0.314 334 M C -0.518 175.944 176.300 0.270 0.000 1.200 334 M CA -0.610 54.826 55.300 0.227 0.000 0.916 334 M CB 2.052 34.710 32.600 0.098 0.000 1.717 334 M HN 0.077 nan 8.290 nan 0.000 0.470 335 N N -0.542 118.381 118.700 0.371 0.000 2.831 335 N HA 0.404 5.161 4.740 0.029 0.000 0.276 335 N C -0.122 175.573 175.510 0.307 0.000 1.416 335 N CA -0.890 52.323 53.050 0.271 0.000 0.799 335 N CB 0.546 39.154 38.487 0.200 0.000 1.554 335 N HN 0.270 nan 8.380 nan 0.000 0.541 336 K N -0.250 120.265 120.400 0.192 0.000 2.107 336 K HA -0.131 4.206 4.320 0.029 0.000 0.211 336 K C -0.022 176.619 176.600 0.069 0.000 1.049 336 K CA 1.702 58.068 56.287 0.131 0.000 0.927 336 K CB -0.542 32.002 32.500 0.074 0.000 0.714 336 K HN 0.645 nan 8.250 nan 0.000 0.452 337 D N -0.867 119.615 120.400 0.137 0.000 2.339 337 D HA 0.122 4.779 4.640 0.029 0.000 0.217 337 D C 1.024 177.421 176.300 0.162 0.000 1.050 337 D CA 0.511 54.583 54.000 0.121 0.000 0.856 337 D CB 0.860 41.778 40.800 0.196 0.000 0.922 337 D HN 0.288 nan 8.370 nan 0.000 0.518 338 G N -0.344 108.651 108.800 0.325 0.000 2.323 338 G HA2 0.313 4.290 3.960 0.029 0.000 0.291 338 G HA3 0.313 4.290 3.960 0.029 0.000 0.291 338 G C -2.111 173.061 174.900 0.453 0.000 1.278 338 G CA -0.369 44.846 45.100 0.191 0.000 0.860 338 G HN 0.058 nan 8.290 nan 0.000 0.504 339 V N -0.145 119.741 119.914 -0.047 0.000 2.760 339 V HA 0.684 4.822 4.120 0.029 0.000 0.309 339 V C -0.882 175.245 176.094 0.056 0.000 1.077 339 V CA -0.890 61.471 62.300 0.102 0.000 0.910 339 V CB 1.625 33.469 31.823 0.036 0.000 1.008 339 V HN 0.828 nan 8.190 nan 0.000 0.424 340 L N 6.876 128.251 121.223 0.253 0.000 2.453 340 L HA 0.478 4.835 4.340 0.029 0.000 0.272 340 L C 0.203 177.160 176.870 0.144 0.000 1.182 340 L CA 0.742 55.740 54.840 0.263 0.000 0.858 340 L CB 0.676 42.872 42.059 0.228 0.000 1.120 340 L HN 0.691 nan 8.230 nan 0.000 0.474 341 I N -1.155 119.504 120.570 0.148 0.000 3.239 341 I HA 0.572 4.760 4.170 0.029 0.000 0.314 341 I C 0.558 176.748 176.117 0.123 0.000 1.126 341 I CA -1.076 60.293 61.300 0.115 0.000 0.973 341 I CB 1.868 39.935 38.000 0.111 0.000 1.252 341 I HN 0.469 nan 8.210 nan 0.000 0.463 342 S N 2.154 117.923 115.700 0.115 0.000 3.550 342 S HA -0.210 4.277 4.470 0.029 0.000 0.372 342 S C 0.527 175.188 174.600 0.103 0.000 0.966 342 S CA 1.401 59.670 58.200 0.115 0.000 1.229 342 S CB -1.435 61.827 63.200 0.104 0.000 0.917 342 S HN 1.022 nan 8.310 nan 0.000 0.496 343 E N -1.669 118.586 120.200 0.092 0.000 2.513 343 E HA -0.254 4.113 4.350 0.029 0.000 0.257 343 E C 1.122 177.772 176.600 0.083 0.000 1.098 343 E CA 1.349 57.795 56.400 0.077 0.000 0.752 343 E CB -1.775 27.969 29.700 0.074 0.000 1.324 343 E HN 1.900 nan 8.360 nan 0.000 0.403 344 G N -0.269 108.591 108.800 0.100 0.000 2.284 344 G HA2 -0.438 3.540 3.960 0.029 0.000 0.247 344 G HA3 -0.438 3.540 3.960 0.029 0.000 0.247 344 G C 0.919 175.895 174.900 0.127 0.000 1.012 344 G CA 0.688 45.856 45.100 0.112 0.000 0.618 344 G HN 0.412 nan 8.290 nan 0.000 0.521 345 Q N 0.412 120.283 119.800 0.119 0.000 2.291 345 Q HA 0.254 4.611 4.340 0.029 0.000 0.205 345 Q C 1.613 177.722 176.000 0.182 0.000 0.970 345 Q CA 0.972 56.852 55.803 0.129 0.000 0.876 345 Q CB 0.040 28.840 28.738 0.103 0.000 0.935 345 Q HN 0.706 nan 8.270 nan 0.000 0.455 346 G N -0.517 108.402 108.800 0.199 0.000 2.537 346 G HA2 0.530 4.507 3.960 0.029 0.000 0.308 346 G HA3 0.530 4.507 3.960 0.029 0.000 0.308 346 G C -1.807 173.281 174.900 0.312 0.000 1.237 346 G CA -0.524 44.731 45.100 0.259 0.000 0.968 346 G HN 0.113 nan 8.290 nan 0.000 0.481 347 F N 0.956 121.002 119.950 0.160 0.000 2.831 347 F HA 0.578 5.123 4.527 0.030 0.000 0.346 347 F C -0.574 175.323 175.800 0.162 0.000 1.224 347 F CA -0.977 57.107 58.000 0.141 0.000 1.048 347 F CB 1.904 40.961 39.000 0.095 0.000 1.339 347 F HN 0.426 nan 8.300 nan 0.000 0.514 348 M N 6.290 125.699 119.600 -0.319 0.000 2.157 348 M HA 0.358 4.855 4.480 0.029 0.000 0.354 348 M C -0.001 176.079 176.300 -0.368 0.000 1.170 348 M CA -0.410 54.797 55.300 -0.154 0.000 1.060 348 M CB 1.240 33.884 32.600 0.074 0.000 1.615 348 M HN 0.758 nan 8.290 nan 0.000 0.460 349 T N 1.260 115.726 114.554 -0.146 0.000 2.898 349 T HA 0.197 4.565 4.350 0.029 0.000 0.301 349 T C 0.985 175.677 174.700 -0.015 0.000 1.049 349 T CA -0.428 61.618 62.100 -0.090 0.000 1.095 349 T CB 1.069 70.003 68.868 0.110 0.000 0.976 349 T HN 0.924 nan 8.240 nan 0.000 0.539 350 R N 0.553 120.934 120.500 -0.198 0.000 2.073 350 R HA -0.119 4.238 4.340 0.029 0.000 0.234 350 R C 2.182 178.389 176.300 -0.155 0.000 1.134 350 R CA 1.330 57.152 56.100 -0.464 0.000 0.952 350 R CB -0.226 29.525 30.300 -0.915 0.000 0.850 350 R HN 0.735 nan 8.270 nan 0.000 0.433 351 E N 0.119 120.290 120.200 -0.049 0.000 2.085 351 E HA -0.204 4.163 4.350 0.029 0.000 0.194 351 E C 1.613 178.282 176.600 0.115 0.000 0.994 351 E CA 1.027 57.446 56.400 0.032 0.000 0.801 351 E CB -0.384 29.356 29.700 0.066 0.000 0.743 351 E HN 0.297 nan 8.360 nan 0.000 0.453 352 F N 1.218 121.181 119.950 0.020 0.000 2.075 352 F HA -0.166 4.378 4.527 0.028 0.000 0.297 352 F C 2.139 177.972 175.800 0.054 0.000 1.113 352 F CA 1.246 59.269 58.000 0.039 0.000 1.218 352 F CB -0.555 38.471 39.000 0.043 0.000 0.984 352 F HN -0.053 nan 8.300 nan 0.000 0.472 353 L N 0.257 121.448 121.223 -0.054 0.000 2.079 353 L HA -0.231 4.127 4.340 0.029 0.000 0.210 353 L C 2.445 179.291 176.870 -0.041 0.000 1.081 353 L CA 1.798 56.584 54.840 -0.091 0.000 0.752 353 L CB -0.755 41.390 42.059 0.143 0.000 0.896 353 L HN 0.108 nan 8.230 nan 0.000 0.433 354 K N -0.044 120.352 120.400 -0.006 0.000 2.504 354 K HA -0.082 4.255 4.320 0.029 0.000 0.195 354 K C 1.759 178.351 176.600 -0.014 0.000 1.036 354 K CA 1.069 57.361 56.287 0.008 0.000 0.984 354 K CB 0.155 32.657 32.500 0.004 0.000 0.788 354 K HN 0.348 nan 8.250 nan 0.000 0.488 355 S N -0.567 115.099 115.700 -0.057 0.000 2.559 355 S HA 0.204 4.691 4.470 0.029 0.000 0.226 355 S C 0.544 175.092 174.600 -0.088 0.000 1.000 355 S CA -0.683 57.489 58.200 -0.047 0.000 0.948 355 S CB -0.129 63.068 63.200 -0.005 0.000 0.870 355 S HN 0.071 nan 8.310 nan 0.000 0.497 356 L N 2.141 123.272 121.223 -0.153 0.000 2.483 356 L HA 0.204 4.562 4.340 0.029 0.000 0.277 356 L C 1.375 178.251 176.870 0.011 0.000 1.248 356 L CA -0.444 54.318 54.840 -0.131 0.000 0.825 356 L CB 0.198 42.191 42.059 -0.110 0.000 1.096 356 L HN 0.277 nan 8.230 nan 0.000 0.512 357 R N 1.182 121.706 120.500 0.040 0.000 2.619 357 R HA -0.054 4.303 4.340 0.029 0.000 0.268 357 R C -0.507 175.912 176.300 0.198 0.000 0.990 357 R CA -0.170 55.994 56.100 0.107 0.000 1.092 357 R CB 0.374 30.740 30.300 0.110 0.000 0.935 357 R HN 0.351 nan 8.270 nan 0.000 0.415 358 K N 5.158 125.619 120.400 0.101 0.000 2.350 358 K HA 0.090 4.427 4.320 0.029 0.000 0.279 358 K C -1.429 175.164 176.600 -0.012 0.000 1.027 358 K CA -1.101 55.204 56.287 0.031 0.000 0.969 358 K CB 0.619 33.110 32.500 -0.015 0.000 0.954 358 K HN 0.454 nan 8.250 nan 0.000 0.474 359 P HA 0.058 nan 4.420 nan 0.000 0.261 359 P C 0.262 177.421 177.300 -0.234 0.000 1.268 359 P CA 0.207 63.160 63.100 -0.245 0.000 0.833 359 P CB 0.297 31.778 31.700 -0.366 0.000 1.231 360 F N 1.254 121.181 119.950 -0.040 0.000 2.380 360 F HA -0.069 4.475 4.527 0.028 0.000 0.299 360 F C 2.329 178.208 175.800 0.133 0.000 1.064 360 F CA 1.575 59.664 58.000 0.147 0.000 1.432 360 F CB -1.170 37.959 39.000 0.215 0.000 1.089 360 F HN 0.051 nan 8.300 nan 0.000 0.562 361 G N -1.177 107.722 108.800 0.165 0.000 2.880 361 G HA2 -0.079 3.899 3.960 0.029 0.000 0.209 361 G HA3 -0.079 3.899 3.960 0.029 0.000 0.209 361 G C 0.772 175.707 174.900 0.058 0.000 1.157 361 G CA 0.190 45.347 45.100 0.095 0.000 0.779 361 G HN 0.216 nan 8.290 nan 0.000 0.539 362 D N -0.498 119.882 120.400 -0.034 0.000 2.340 362 D HA 0.181 4.838 4.640 0.029 0.000 0.217 362 D C 1.285 177.542 176.300 -0.072 0.000 1.081 362 D CA -0.335 53.615 54.000 -0.083 0.000 0.842 362 D CB 0.152 40.842 40.800 -0.184 0.000 0.934 362 D HN 0.186 nan 8.370 nan 0.000 0.511 363 F N 0.597 120.590 119.950 0.072 0.000 2.074 363 F HA -0.046 4.498 4.527 0.030 0.000 0.293 363 F C 2.236 178.100 175.800 0.107 0.000 1.116 363 F CA 0.911 58.971 58.000 0.101 0.000 1.212 363 F CB -0.229 38.865 39.000 0.157 0.000 0.998 363 F HN -0.058 nan 8.300 nan 0.000 0.471 364 M N -0.374 119.447 119.600 0.368 0.000 2.254 364 M HA -0.116 4.381 4.480 0.029 0.000 0.265 364 M C 2.023 178.533 176.300 0.350 0.000 1.066 364 M CA 1.147 56.628 55.300 0.301 0.000 1.123 364 M CB -1.128 31.702 32.600 0.383 0.000 1.388 364 M HN 0.093 nan 8.290 nan 0.000 0.425 365 E N 0.466 120.849 120.200 0.306 0.000 2.086 365 E HA -0.171 4.197 4.350 0.029 0.000 0.200 365 E C -0.559 176.176 176.600 0.225 0.000 1.012 365 E CA 1.666 58.233 56.400 0.277 0.000 0.812 365 E CB -1.710 28.075 29.700 0.142 0.000 0.743 365 E HN 0.376 nan 8.360 nan 0.000 0.453 366 P HA -0.096 nan 4.420 nan 0.000 0.225 366 P C 0.874 178.214 177.300 0.066 0.000 1.148 366 P CA 1.187 64.335 63.100 0.079 0.000 0.779 366 P CB 0.154 31.863 31.700 0.015 0.000 0.780 367 K N -0.952 119.468 120.400 0.034 0.000 2.137 367 K HA 0.070 4.407 4.320 0.029 0.000 0.202 367 K C 1.816 178.455 176.600 0.065 0.000 1.052 367 K CA 0.961 57.227 56.287 -0.035 0.000 0.961 367 K CB -1.004 31.400 32.500 -0.160 0.000 0.741 367 K HN 0.021 nan 8.250 nan 0.000 0.452 368 F N 1.643 121.665 119.950 0.120 0.000 2.171 368 F HA -0.111 4.432 4.527 0.026 0.000 0.300 368 F C 2.026 177.899 175.800 0.121 0.000 1.090 368 F CA 1.290 59.362 58.000 0.120 0.000 1.293 368 F CB -0.178 38.878 39.000 0.093 0.000 1.013 368 F HN 0.124 nan 8.300 nan 0.000 0.486 369 E N -0.862 119.522 120.200 0.306 0.000 2.110 369 E HA -0.241 4.126 4.350 0.029 0.000 0.193 369 E C 2.013 178.737 176.600 0.207 0.000 0.988 369 E CA 1.290 57.817 56.400 0.212 0.000 0.804 369 E CB -0.270 29.530 29.700 0.166 0.000 0.745 369 E HN 0.423 nan 8.360 nan 0.000 0.458 370 F N 0.779 120.778 119.950 0.081 0.000 2.118 370 F HA 0.004 4.547 4.527 0.027 0.000 0.293 370 F C 2.098 177.978 175.800 0.133 0.000 1.102 370 F CA 1.244 59.289 58.000 0.076 0.000 1.247 370 F CB -0.503 38.502 39.000 0.007 0.000 1.017 370 F HN -0.036 nan 8.300 nan 0.000 0.475 371 A N 0.431 123.353 122.820 0.169 0.000 1.903 371 A HA -0.222 4.115 4.320 0.029 0.000 0.219 371 A C 2.307 179.921 177.584 0.049 0.000 1.191 371 A CA 2.493 54.592 52.037 0.102 0.000 0.638 371 A CB -1.562 17.529 19.000 0.151 0.000 0.823 371 A HN 0.328 nan 8.150 nan 0.000 0.451 372 V N -0.144 119.827 119.914 0.095 0.000 2.287 372 V HA -0.299 3.839 4.120 0.029 0.000 0.248 372 V C 2.573 178.662 176.094 -0.009 0.000 1.053 372 V CA 2.516 64.858 62.300 0.071 0.000 1.027 372 V CB -0.609 31.276 31.823 0.104 0.000 0.646 372 V HN 0.579 nan 8.190 nan 0.000 0.447 373 K N -1.096 119.275 120.400 -0.049 0.000 1.984 373 K HA -0.156 4.181 4.320 0.029 0.000 0.209 373 K C 2.143 178.645 176.600 -0.163 0.000 1.046 373 K CA 1.764 57.997 56.287 -0.091 0.000 0.934 373 K CB -0.324 32.132 32.500 -0.073 0.000 0.717 373 K HN 0.391 nan 8.250 nan 0.000 0.438 374 F N 2.641 122.296 119.950 -0.490 0.000 2.202 374 F HA -0.205 4.337 4.527 0.026 0.000 0.301 374 F C 1.649 177.282 175.800 -0.277 0.000 1.082 374 F CA 1.417 59.103 58.000 -0.522 0.000 1.313 374 F CB -0.123 38.262 39.000 -1.025 0.000 1.024 374 F HN 0.109 nan 8.300 nan 0.000 0.495 375 N N 0.446 119.057 118.700 -0.149 0.000 2.459 375 N HA -0.031 4.727 4.740 0.029 0.000 0.181 375 N C 1.864 177.268 175.510 -0.176 0.000 1.046 375 N CA 0.946 53.915 53.050 -0.136 0.000 0.904 375 N CB -0.484 38.003 38.487 -0.001 0.000 0.964 375 N HN 0.387 nan 8.380 nan 0.000 0.444 376 A N 0.126 122.839 122.820 -0.177 0.000 2.121 376 A HA -0.018 4.319 4.320 0.029 0.000 0.218 376 A C 1.782 179.246 177.584 -0.201 0.000 1.154 376 A CA 0.667 52.616 52.037 -0.147 0.000 0.679 376 A CB -0.250 18.681 19.000 -0.115 0.000 0.795 376 A HN 0.109 nan 8.150 nan 0.000 0.458 377 L N -0.050 120.978 121.223 -0.325 0.000 2.552 377 L HA 0.020 4.377 4.340 0.029 0.000 0.227 377 L C 0.409 177.074 176.870 -0.342 0.000 1.146 377 L CA 0.728 55.342 54.840 -0.377 0.000 0.858 377 L CB -0.923 40.797 42.059 -0.566 0.000 0.969 377 L HN 0.509 nan 8.230 nan 0.000 0.451 378 E N 0.100 120.147 120.200 -0.256 0.000 2.210 378 E HA -0.241 4.126 4.350 0.029 0.000 0.201 378 E C -0.330 176.193 176.600 -0.129 0.000 1.339 378 E CA 0.035 56.348 56.400 -0.145 0.000 0.699 378 E CB -1.758 27.905 29.700 -0.061 0.000 1.126 378 E HN 0.400 nan 8.360 nan 0.000 0.355 379 L N 1.269 122.365 121.223 -0.211 0.000 2.399 379 L HA 0.360 4.717 4.340 0.029 0.000 0.266 379 L C 0.810 177.655 176.870 -0.042 0.000 1.114 379 L CA -0.568 54.179 54.840 -0.154 0.000 0.804 379 L CB 0.567 42.476 42.059 -0.249 0.000 1.146 379 L HN 0.173 nan 8.230 nan 0.000 0.451 380 D N -1.403 118.987 120.400 -0.016 0.000 2.392 380 D HA 0.163 4.820 4.640 0.029 0.000 0.246 380 D C 0.233 176.457 176.300 -0.128 0.000 1.013 380 D CA -0.688 53.284 54.000 -0.047 0.000 0.993 380 D CB 0.900 41.665 40.800 -0.057 0.000 1.219 380 D HN 0.339 nan 8.370 nan 0.000 0.538 381 D N -0.219 120.097 120.400 -0.139 0.000 2.158 381 D HA -0.219 4.438 4.640 0.029 0.000 0.197 381 D C 1.911 177.793 176.300 -0.696 0.000 0.995 381 D CA 2.113 55.920 54.000 -0.323 0.000 0.846 381 D CB -0.238 40.560 40.800 -0.002 0.000 0.941 381 D HN 0.529 nan 8.370 nan 0.000 0.456 382 S N 0.722 115.883 115.700 -0.899 0.000 2.399 382 S HA -0.156 4.331 4.470 0.029 0.000 0.231 382 S C 1.458 175.797 174.600 -0.434 0.000 1.022 382 S CA 1.029 58.590 58.200 -1.064 0.000 0.983 382 S CB -0.017 62.516 63.200 -1.111 0.000 0.803 382 S HN 0.102 nan 8.310 nan 0.000 0.480 383 D N 1.459 121.700 120.400 -0.265 0.000 2.120 383 D HA 0.051 4.708 4.640 0.029 0.000 0.202 383 D C 1.948 178.234 176.300 -0.023 0.000 0.972 383 D CA 0.541 54.490 54.000 -0.084 0.000 0.837 383 D CB -0.382 40.397 40.800 -0.035 0.000 0.989 383 D HN 0.261 nan 8.370 nan 0.000 0.469 384 L N 1.546 122.721 121.223 -0.080 0.000 2.042 384 L HA -0.112 4.245 4.340 0.029 0.000 0.210 384 L C 2.518 179.397 176.870 0.015 0.000 1.076 384 L CA 1.161 56.026 54.840 0.042 0.000 0.749 384 L CB -1.451 40.612 42.059 0.007 0.000 0.893 384 L HN -0.062 nan 8.230 nan 0.000 0.432 385 A N -0.201 122.465 122.820 -0.258 0.000 1.892 385 A HA -0.222 4.115 4.320 0.029 0.000 0.218 385 A C 2.286 180.004 177.584 0.222 0.000 1.188 385 A CA 2.094 54.107 52.037 -0.041 0.000 0.631 385 A CB -0.667 18.292 19.000 -0.068 0.000 0.822 385 A HN 0.432 nan 8.150 nan 0.000 0.447 386 I N -2.268 118.406 120.570 0.174 0.000 2.202 386 I HA -0.169 4.018 4.170 0.029 0.000 0.242 386 I C 2.376 178.660 176.117 0.278 0.000 1.091 386 I CA 1.422 62.861 61.300 0.231 0.000 1.368 386 I CB -0.533 37.579 38.000 0.187 0.000 1.058 386 I HN 0.361 nan 8.210 nan 0.000 0.410 387 F N 2.803 122.832 119.950 0.130 0.000 2.161 387 F HA -0.201 4.341 4.527 0.026 0.000 0.300 387 F C 2.270 178.157 175.800 0.144 0.000 1.089 387 F CA 1.582 59.666 58.000 0.141 0.000 1.282 387 F CB -0.368 38.716 39.000 0.141 0.000 1.010 387 F HN 0.066 nan 8.300 nan 0.000 0.485 388 I N -1.826 118.748 120.570 0.006 0.000 2.928 388 I HA 0.087 4.275 4.170 0.029 0.000 0.266 388 I C 2.108 178.248 176.117 0.038 0.000 1.234 388 I CA 1.150 62.392 61.300 -0.097 0.000 1.483 388 I CB -1.044 36.951 38.000 -0.009 0.000 1.097 388 I HN 0.060 nan 8.210 nan 0.000 0.455 389 A N 1.490 124.415 122.820 0.176 0.000 1.898 389 A HA 0.014 4.351 4.320 0.029 0.000 0.214 389 A C 2.369 180.000 177.584 0.078 0.000 1.183 389 A CA 1.382 53.526 52.037 0.178 0.000 0.622 389 A CB -0.891 18.238 19.000 0.216 0.000 0.824 389 A HN 0.287 nan 8.150 nan 0.000 0.444 390 V N 0.594 120.544 119.914 0.060 0.000 2.392 390 V HA -0.278 3.859 4.120 0.029 0.000 0.249 390 V C 2.401 178.474 176.094 -0.034 0.000 1.059 390 V CA 1.964 64.294 62.300 0.049 0.000 1.051 390 V CB -0.644 31.252 31.823 0.121 0.000 0.658 390 V HN 0.561 nan 8.190 nan 0.000 0.455 391 I N -0.701 119.767 120.570 -0.169 0.000 2.142 391 I HA -0.238 3.949 4.170 0.029 0.000 0.240 391 I C 2.387 178.478 176.117 -0.043 0.000 1.078 391 I CA 1.443 62.641 61.300 -0.171 0.000 1.343 391 I CB -0.394 37.436 38.000 -0.284 0.000 1.046 391 I HN 0.218 nan 8.210 nan 0.000 0.405 392 I N 0.737 121.298 120.570 -0.015 0.000 2.163 392 I HA -0.245 3.942 4.170 0.029 0.000 0.243 392 I C 1.730 177.908 176.117 0.101 0.000 1.085 392 I CA 1.419 62.742 61.300 0.038 0.000 1.347 392 I CB -0.736 37.267 38.000 0.005 0.000 1.044 392 I HN 0.214 nan 8.210 nan 0.000 0.408 393 L N 1.890 123.174 121.223 0.102 0.000 2.821 393 L HA 0.055 4.412 4.340 0.029 0.000 0.239 393 L C 0.742 177.659 176.870 0.077 0.000 1.391 393 L CA 0.301 55.213 54.840 0.120 0.000 1.231 393 L CB -1.055 41.079 42.059 0.125 0.000 1.598 393 L HN 0.119 nan 8.230 nan 0.000 0.428 394 S N -0.579 115.158 115.700 0.063 0.000 2.422 394 S HA 0.404 4.891 4.470 0.029 0.000 0.298 394 S C 1.378 175.992 174.600 0.023 0.000 1.118 394 S CA -0.394 57.830 58.200 0.040 0.000 1.083 394 S CB 1.433 64.654 63.200 0.034 0.000 0.971 394 S HN 0.579 nan 8.310 nan 0.000 0.478 395 G N 3.193 112.004 108.800 0.018 0.000 2.679 395 G HA2 -0.013 3.965 3.960 0.029 0.000 0.212 395 G HA3 -0.013 3.965 3.960 0.029 0.000 0.212 395 G C 0.477 175.367 174.900 -0.017 0.000 1.137 395 G CA 0.084 45.185 45.100 0.002 0.000 0.787 395 G HN 0.718 nan 8.290 nan 0.000 0.534 396 D N -0.017 120.373 120.400 -0.017 0.000 2.328 396 D HA 0.101 4.758 4.640 0.029 0.000 0.226 396 D C 0.878 177.130 176.300 -0.081 0.000 1.066 396 D CA -0.109 53.873 54.000 -0.029 0.000 0.861 396 D CB 0.279 41.077 40.800 -0.004 0.000 0.912 396 D HN -0.029 nan 8.370 nan 0.000 0.521 397 R N 2.022 122.447 120.500 -0.126 0.000 2.442 397 R HA 0.182 4.539 4.340 0.029 0.000 0.291 397 R C -2.232 173.862 176.300 -0.342 0.000 1.069 397 R CA -1.768 54.145 56.100 -0.311 0.000 1.022 397 R CB -0.531 29.604 30.300 -0.274 0.000 0.976 397 R HN 0.114 nan 8.270 nan 0.000 0.443 398 P HA -0.002 nan 4.420 nan 0.000 0.267 398 P C 0.558 177.743 177.300 -0.192 0.000 1.205 398 P CA 0.445 63.371 63.100 -0.290 0.000 0.765 398 P CB 0.616 32.159 31.700 -0.261 0.000 0.828 399 G N 2.052 110.802 108.800 -0.083 0.000 2.176 399 G HA2 -0.239 3.739 3.960 0.029 0.000 0.253 399 G HA3 -0.239 3.739 3.960 0.029 0.000 0.253 399 G C 0.102 174.986 174.900 -0.027 0.000 0.979 399 G CA -0.224 44.857 45.100 -0.032 0.000 0.641 399 G HN 0.484 nan 8.290 nan 0.000 0.530 400 L N 0.637 121.832 121.223 -0.046 0.000 2.485 400 L HA 0.257 4.614 4.340 0.029 0.000 0.275 400 L C 2.138 178.992 176.870 -0.027 0.000 1.207 400 L CA -0.316 54.503 54.840 -0.034 0.000 0.855 400 L CB 0.479 42.513 42.059 -0.041 0.000 1.114 400 L HN 0.121 nan 8.230 nan 0.000 0.485 401 L N 1.657 122.865 121.223 -0.026 0.000 2.116 401 L HA 0.043 4.400 4.340 0.029 0.000 0.200 401 L C 0.393 177.249 176.870 -0.024 0.000 1.084 401 L CA 0.727 55.553 54.840 -0.023 0.000 0.766 401 L CB -0.205 41.839 42.059 -0.024 0.000 0.930 401 L HN 0.643 nan 8.230 nan 0.000 0.453 402 N N 0.409 119.091 118.700 -0.030 0.000 2.699 402 N HA 0.165 4.922 4.740 0.029 0.000 0.232 402 N C 0.731 176.225 175.510 -0.026 0.000 1.027 402 N CA -0.081 52.952 53.050 -0.028 0.000 0.920 402 N CB 1.890 40.357 38.487 -0.033 0.000 1.148 402 N HN -0.115 nan 8.380 nan 0.000 0.509 403 V N 1.463 121.365 119.914 -0.019 0.000 2.427 403 V HA -0.213 3.924 4.120 0.029 0.000 0.248 403 V C 2.367 178.456 176.094 -0.008 0.000 1.051 403 V CA 1.480 63.772 62.300 -0.014 0.000 1.048 403 V CB -0.208 31.608 31.823 -0.012 0.000 0.666 403 V HN 0.454 nan 8.190 nan 0.000 0.456 404 K N 1.046 121.442 120.400 -0.007 0.000 2.063 404 K HA -0.137 4.200 4.320 0.029 0.000 0.208 404 K C -0.297 176.301 176.600 -0.003 0.000 1.048 404 K CA 1.879 58.165 56.287 -0.003 0.000 0.928 404 K CB -1.493 31.005 32.500 -0.003 0.000 0.713 404 K HN 0.353 nan 8.250 nan 0.000 0.442 405 P HA -0.058 nan 4.420 nan 0.000 0.217 405 P C 1.053 178.349 177.300 -0.007 0.000 1.151 405 P CA 1.222 64.313 63.100 -0.014 0.000 0.828 405 P CB 0.047 31.729 31.700 -0.030 0.000 0.788 406 I N -0.368 120.197 120.570 -0.008 0.000 2.315 406 I HA -0.196 3.991 4.170 0.029 0.000 0.248 406 I C 2.084 178.218 176.117 0.029 0.000 1.117 406 I CA 1.449 62.754 61.300 0.010 0.000 1.404 406 I CB -0.584 37.420 38.000 0.006 0.000 1.071 406 I HN 0.007 nan 8.210 nan 0.000 0.419 407 E N 0.540 120.754 120.200 0.023 0.000 2.216 407 E HA -0.167 4.200 4.350 0.029 0.000 0.192 407 E C 1.384 178.006 176.600 0.036 0.000 0.988 407 E CA 0.716 57.136 56.400 0.033 0.000 0.834 407 E CB -0.047 29.669 29.700 0.027 0.000 0.772 407 E HN 0.447 nan 8.360 nan 0.000 0.479 408 D N 0.862 121.278 120.400 0.027 0.000 2.178 408 D HA -0.090 4.567 4.640 0.029 0.000 0.202 408 D C 1.896 178.217 176.300 0.034 0.000 0.974 408 D CA 0.783 54.799 54.000 0.026 0.000 0.841 408 D CB 0.022 40.831 40.800 0.016 0.000 0.953 408 D HN 0.213 nan 8.370 nan 0.000 0.478 409 I N 0.269 120.862 120.570 0.039 0.000 2.277 409 I HA -0.184 4.003 4.170 0.029 0.000 0.243 409 I C 2.551 178.708 176.117 0.068 0.000 1.094 409 I CA 0.619 61.950 61.300 0.051 0.000 1.393 409 I CB -0.229 37.806 38.000 0.058 0.000 1.078 409 I HN -0.056 nan 8.210 nan 0.000 0.417 410 Q N 1.055 120.898 119.800 0.073 0.000 2.096 410 Q HA -0.320 4.037 4.340 0.029 0.000 0.204 410 Q C 1.773 177.831 176.000 0.095 0.000 0.982 410 Q CA 2.455 58.311 55.803 0.088 0.000 0.850 410 Q CB -0.128 28.659 28.738 0.081 0.000 0.901 410 Q HN 0.474 nan 8.270 nan 0.000 0.422 411 D N -0.117 120.330 120.400 0.079 0.000 2.149 411 D HA -0.212 4.445 4.640 0.029 0.000 0.198 411 D C 1.599 177.945 176.300 0.077 0.000 0.990 411 D CA 1.698 55.746 54.000 0.080 0.000 0.839 411 D CB -0.325 40.511 40.800 0.060 0.000 0.948 411 D HN 0.399 nan 8.370 nan 0.000 0.460 412 N N -0.956 117.783 118.700 0.066 0.000 2.216 412 N HA -0.083 4.674 4.740 0.029 0.000 0.183 412 N C 1.972 177.527 175.510 0.075 0.000 1.017 412 N CA 0.321 53.406 53.050 0.057 0.000 0.861 412 N CB 0.012 38.526 38.487 0.045 0.000 0.986 412 N HN 0.214 nan 8.380 nan 0.000 0.428 413 L N 0.841 122.122 121.223 0.097 0.000 2.046 413 L HA -0.155 4.202 4.340 0.029 0.000 0.208 413 L C 2.265 179.228 176.870 0.155 0.000 1.077 413 L CA 0.870 55.784 54.840 0.124 0.000 0.747 413 L CB -0.375 41.764 42.059 0.133 0.000 0.896 413 L HN 0.229 nan 8.230 nan 0.000 0.432 414 L N -0.913 120.419 121.223 0.182 0.000 2.083 414 L HA -0.239 4.118 4.340 0.029 0.000 0.209 414 L C 2.674 179.619 176.870 0.125 0.000 1.083 414 L CA 1.204 56.211 54.840 0.277 0.000 0.752 414 L CB -0.491 41.767 42.059 0.332 0.000 0.899 414 L HN 0.326 nan 8.230 nan 0.000 0.433 415 Q N -0.388 119.448 119.800 0.060 0.000 2.124 415 Q HA -0.208 4.149 4.340 0.029 0.000 0.202 415 Q C 2.368 178.344 176.000 -0.039 0.000 0.977 415 Q CA 1.578 57.365 55.803 -0.027 0.000 0.850 415 Q CB -0.088 28.650 28.738 0.000 0.000 0.901 415 Q HN 0.578 nan 8.270 nan 0.000 0.429 416 A N 0.414 123.249 122.820 0.024 0.000 1.898 416 A HA -0.167 4.170 4.320 0.029 0.000 0.216 416 A C 1.927 179.530 177.584 0.031 0.000 1.181 416 A CA 1.062 53.119 52.037 0.034 0.000 0.620 416 A CB -0.573 18.472 19.000 0.075 0.000 0.819 416 A HN 0.415 nan 8.150 nan 0.000 0.442 417 L N 0.077 121.348 121.223 0.079 0.000 2.093 417 L HA -0.109 4.248 4.340 0.029 0.000 0.208 417 L C 2.212 179.080 176.870 -0.004 0.000 1.085 417 L CA 2.605 57.522 54.840 0.129 0.000 0.755 417 L CB -0.525 41.729 42.059 0.326 0.000 0.904 417 L HN 0.607 nan 8.230 nan 0.000 0.435 418 E N -0.932 119.093 120.200 -0.292 0.000 2.072 418 E HA -0.239 4.128 4.350 0.029 0.000 0.191 418 E C 2.153 178.590 176.600 -0.272 0.000 0.985 418 E CA 1.245 57.261 56.400 -0.639 0.000 0.801 418 E CB -0.189 28.907 29.700 -1.007 0.000 0.750 418 E HN 0.414 nan 8.360 nan 0.000 0.452 419 L N 1.387 122.509 121.223 -0.169 0.000 2.027 419 L HA -0.189 4.168 4.340 0.029 0.000 0.206 419 L C 2.471 179.310 176.870 -0.052 0.000 1.074 419 L CA 2.092 56.877 54.840 -0.092 0.000 0.745 419 L CB -0.929 41.094 42.059 -0.059 0.000 0.898 419 L HN 0.182 nan 8.230 nan 0.000 0.433 420 Q N -0.291 119.493 119.800 -0.028 0.000 2.061 420 Q HA -0.212 4.146 4.340 0.029 0.000 0.204 420 Q C 2.130 178.141 176.000 0.019 0.000 0.984 420 Q CA 2.286 58.087 55.803 -0.004 0.000 0.846 420 Q CB -0.654 28.092 28.738 0.014 0.000 0.902 420 Q HN 0.608 nan 8.270 nan 0.000 0.421 421 L N -0.188 121.056 121.223 0.036 0.000 2.093 421 L HA -0.144 4.213 4.340 0.029 0.000 0.208 421 L C 2.469 179.387 176.870 0.080 0.000 1.085 421 L CA 1.414 56.311 54.840 0.096 0.000 0.755 421 L CB -0.321 41.786 42.059 0.079 0.000 0.904 421 L HN 0.205 nan 8.230 nan 0.000 0.435 422 K N -0.069 120.335 120.400 0.007 0.000 2.097 422 K HA -0.105 4.232 4.320 0.029 0.000 0.205 422 K C 2.084 178.681 176.600 -0.005 0.000 1.050 422 K CA 1.034 57.320 56.287 -0.001 0.000 0.938 422 K CB -0.047 32.431 32.500 -0.035 0.000 0.718 422 K HN 0.246 nan 8.250 nan 0.000 0.442 423 L N 0.741 121.953 121.223 -0.018 0.000 2.109 423 L HA -0.159 4.198 4.340 0.029 0.000 0.207 423 L C 2.186 179.013 176.870 -0.071 0.000 1.086 423 L CA 0.858 55.676 54.840 -0.037 0.000 0.760 423 L CB -0.324 41.715 42.059 -0.035 0.000 0.910 423 L HN 0.191 nan 8.230 nan 0.000 0.437 424 N N -1.023 117.622 118.700 -0.093 0.000 2.290 424 N HA -0.090 4.667 4.740 0.029 0.000 0.179 424 N C 0.645 175.857 175.510 -0.496 0.000 1.016 424 N CA 0.950 53.834 53.050 -0.276 0.000 0.871 424 N CB 0.293 38.617 38.487 -0.271 0.000 0.987 424 N HN 0.299 nan 8.380 nan 0.000 0.431 425 H N -0.322 118.717 119.070 -0.051 0.000 2.386 425 H HA 0.239 4.811 4.556 0.027 0.000 0.232 425 H C -1.698 173.607 175.328 -0.039 0.000 1.416 425 H CA -1.284 54.735 56.048 -0.049 0.000 1.285 425 H CB 1.313 31.040 29.762 -0.058 0.000 1.625 425 H HN 0.291 nan 8.280 nan 0.000 0.521 426 P HA -0.190 nan 4.420 nan 0.000 0.216 426 P C 1.064 178.374 177.300 0.017 0.000 1.150 426 P CA 1.391 64.497 63.100 0.011 0.000 0.843 426 P CB 0.392 32.084 31.700 -0.014 0.000 0.787 427 E N 0.184 120.394 120.200 0.018 0.000 2.311 427 E HA 0.131 4.499 4.350 0.029 0.000 0.198 427 E C -0.191 176.421 176.600 0.019 0.000 1.115 427 E CA -0.368 56.040 56.400 0.012 0.000 1.140 427 E CB -0.608 29.094 29.700 0.004 0.000 1.204 427 E HN -0.035 nan 8.360 nan 0.000 0.446 428 S N 0.518 116.236 115.700 0.030 0.000 2.158 428 S HA 0.251 4.738 4.470 0.029 0.000 0.160 428 S C 0.687 175.290 174.600 0.005 0.000 1.693 428 S CA -0.091 58.116 58.200 0.011 0.000 1.251 428 S CB 0.020 63.230 63.200 0.017 0.000 1.153 428 S HN 0.242 nan 8.310 nan 0.000 0.439 429 S N 2.721 118.422 115.700 0.002 0.000 2.433 429 S HA -0.227 4.260 4.470 0.029 0.000 0.276 429 S C 0.986 175.596 174.600 0.017 0.000 1.122 429 S CA 1.455 59.660 58.200 0.007 0.000 1.277 429 S CB -0.295 62.906 63.200 0.002 0.000 1.198 429 S HN 0.758 nan 8.310 nan 0.000 0.440 430 Q N 0.241 120.046 119.800 0.010 0.000 2.318 430 Q HA 0.372 4.729 4.340 0.029 0.000 0.371 430 Q C 0.634 176.641 176.000 0.011 0.000 0.896 430 Q CA -0.228 55.594 55.803 0.031 0.000 1.134 430 Q CB 0.919 29.672 28.738 0.025 0.000 1.329 430 Q HN 0.351 nan 8.270 nan 0.000 0.413 431 L N 0.199 121.418 121.223 -0.007 0.000 2.083 431 L HA -0.120 4.237 4.340 0.029 0.000 0.209 431 L C 1.711 178.566 176.870 -0.025 0.000 1.083 431 L CA 1.709 56.505 54.840 -0.073 0.000 0.752 431 L CB -0.553 41.420 42.059 -0.145 0.000 0.899 431 L HN 0.323 nan 8.230 nan 0.000 0.433 432 F N 0.456 120.351 119.950 -0.091 0.000 2.069 432 F HA -0.213 4.331 4.527 0.027 0.000 0.298 432 F C 2.326 178.100 175.800 -0.044 0.000 1.113 432 F CA 1.704 59.666 58.000 -0.063 0.000 1.214 432 F CB -0.883 38.104 39.000 -0.022 0.000 0.978 432 F HN 0.153 nan 8.300 nan 0.000 0.474 433 A N 0.097 122.872 122.820 -0.074 0.000 1.902 433 A HA -0.194 4.144 4.320 0.029 0.000 0.217 433 A C 2.267 179.763 177.584 -0.147 0.000 1.181 433 A CA 1.836 53.777 52.037 -0.160 0.000 0.623 433 A CB -0.695 18.287 19.000 -0.030 0.000 0.818 433 A HN 0.465 nan 8.150 nan 0.000 0.443 434 K N -0.935 119.401 120.400 -0.108 0.000 2.097 434 K HA -0.095 4.242 4.320 0.029 0.000 0.206 434 K C 1.891 178.415 176.600 -0.127 0.000 1.049 434 K CA 1.321 57.548 56.287 -0.100 0.000 0.933 434 K CB -0.325 32.111 32.500 -0.106 0.000 0.717 434 K HN 0.384 nan 8.250 nan 0.000 0.442 435 L N 1.378 122.477 121.223 -0.206 0.000 2.056 435 L HA -0.112 4.245 4.340 0.029 0.000 0.207 435 L C 1.818 178.567 176.870 -0.201 0.000 1.078 435 L CA 1.465 56.126 54.840 -0.297 0.000 0.749 435 L CB -0.257 41.521 42.059 -0.468 0.000 0.901 435 L HN 0.128 nan 8.230 nan 0.000 0.433 436 L N -1.000 120.099 121.223 -0.207 0.000 2.083 436 L HA -0.222 4.135 4.340 0.029 0.000 0.209 436 L C 2.537 179.422 176.870 0.024 0.000 1.083 436 L CA 1.248 56.040 54.840 -0.081 0.000 0.752 436 L CB -0.616 41.282 42.059 -0.269 0.000 0.899 436 L HN 0.415 nan 8.230 nan 0.000 0.433 437 Q N -0.323 119.474 119.800 -0.006 0.000 2.297 437 Q HA -0.124 4.233 4.340 0.029 0.000 0.204 437 Q C 1.878 177.941 176.000 0.106 0.000 0.962 437 Q CA 0.577 56.402 55.803 0.037 0.000 0.879 437 Q CB 0.013 28.759 28.738 0.012 0.000 0.947 437 Q HN 0.328 nan 8.270 nan 0.000 0.462 438 K N 0.645 121.139 120.400 0.158 0.000 2.360 438 K HA -0.025 4.312 4.320 0.029 0.000 0.201 438 K C 1.651 178.435 176.600 0.307 0.000 1.046 438 K CA 0.748 57.211 56.287 0.293 0.000 0.945 438 K CB -0.071 32.687 32.500 0.429 0.000 0.750 438 K HN 0.339 nan 8.250 nan 0.000 0.464 439 M N 0.457 120.209 119.600 0.255 0.000 2.460 439 M HA -0.126 4.372 4.480 0.029 0.000 0.263 439 M C 1.976 178.338 176.300 0.103 0.000 1.071 439 M CA 1.517 56.930 55.300 0.189 0.000 1.096 439 M CB -0.312 32.391 32.600 0.171 0.000 1.408 439 M HN 0.163 nan 8.290 nan 0.000 0.463 440 T N -3.156 111.456 114.554 0.097 0.000 3.043 440 T HA -0.042 4.325 4.350 0.029 0.000 0.263 440 T C 0.963 175.690 174.700 0.046 0.000 1.094 440 T CA 1.277 63.410 62.100 0.054 0.000 1.127 440 T CB -0.187 68.709 68.868 0.047 0.000 0.905 440 T HN 0.281 nan 8.240 nan 0.000 0.490 441 D N 1.313 121.770 120.400 0.095 0.000 2.123 441 D HA 0.052 4.709 4.640 0.029 0.000 0.200 441 D C 1.968 178.209 176.300 -0.099 0.000 0.976 441 D CA 0.487 54.539 54.000 0.088 0.000 0.831 441 D CB -0.163 40.836 40.800 0.332 0.000 0.974 441 D HN 0.174 nan 8.370 nan 0.000 0.469 442 L N 0.560 121.680 121.223 -0.171 0.000 2.017 442 L HA -0.084 4.273 4.340 0.029 0.000 0.208 442 L C 2.344 179.153 176.870 -0.101 0.000 1.073 442 L CA 1.331 56.007 54.840 -0.273 0.000 0.745 442 L CB -1.043 40.906 42.059 -0.182 0.000 0.894 442 L HN -0.032 nan 8.230 nan 0.000 0.432 443 R N -0.073 120.405 120.500 -0.038 0.000 2.103 443 R HA -0.176 4.181 4.340 0.029 0.000 0.242 443 R C 2.229 178.485 176.300 -0.073 0.000 1.142 443 R CA 1.364 57.448 56.100 -0.026 0.000 0.960 443 R CB -0.229 30.051 30.300 -0.033 0.000 0.858 443 R HN 0.377 nan 8.270 nan 0.000 0.439 444 Q N -0.219 119.536 119.800 -0.074 0.000 2.167 444 Q HA -0.065 4.292 4.340 0.029 0.000 0.202 444 Q C 2.238 178.187 176.000 -0.086 0.000 0.970 444 Q CA 1.266 57.024 55.803 -0.075 0.000 0.855 444 Q CB -0.028 28.682 28.738 -0.047 0.000 0.911 444 Q HN 0.465 nan 8.270 nan 0.000 0.438 445 I N 0.407 120.899 120.570 -0.131 0.000 2.353 445 I HA -0.188 3.999 4.170 0.029 0.000 0.248 445 I C 2.388 178.414 176.117 -0.151 0.000 1.119 445 I CA 0.758 61.931 61.300 -0.211 0.000 1.417 445 I CB -0.219 37.526 38.000 -0.425 0.000 1.078 445 I HN 0.055 nan 8.210 nan 0.000 0.421 446 V N -0.299 119.605 119.914 -0.017 0.000 2.379 446 V HA -0.203 3.934 4.120 0.029 0.000 0.245 446 V C 2.523 178.697 176.094 0.133 0.000 1.044 446 V CA 2.301 64.697 62.300 0.160 0.000 1.036 446 V CB -1.082 30.928 31.823 0.311 0.000 0.664 446 V HN 0.584 nan 8.190 nan 0.000 0.453 447 T N -1.738 112.834 114.554 0.031 0.000 2.708 447 T HA -0.258 4.109 4.350 0.029 0.000 0.266 447 T C 1.955 176.649 174.700 -0.010 0.000 1.037 447 T CA 1.906 64.002 62.100 -0.006 0.000 1.146 447 T CB -0.742 68.068 68.868 -0.098 0.000 0.865 447 T HN 0.719 nan 8.240 nan 0.000 0.435 448 E N 0.126 120.312 120.200 -0.025 0.000 2.110 448 E HA -0.272 4.095 4.350 0.029 0.000 0.193 448 E C 2.191 178.769 176.600 -0.036 0.000 0.988 448 E CA 1.301 57.676 56.400 -0.041 0.000 0.804 448 E CB -0.246 29.426 29.700 -0.048 0.000 0.745 448 E HN 0.787 nan 8.360 nan 0.000 0.458 449 H N -0.105 118.916 119.070 -0.082 0.000 2.321 449 H HA -0.098 4.476 4.556 0.029 0.000 0.300 449 H C 2.014 177.289 175.328 -0.088 0.000 1.087 449 H CA 2.062 58.079 56.048 -0.052 0.000 1.319 449 H CB -0.205 29.542 29.762 -0.024 0.000 1.379 449 H HN 0.007 nan 8.280 nan 0.000 0.501 450 V N 0.753 120.621 119.914 -0.077 0.000 2.324 450 V HA -0.329 3.808 4.120 0.029 0.000 0.250 450 V C 2.358 178.334 176.094 -0.197 0.000 1.060 450 V CA 2.283 64.463 62.300 -0.200 0.000 1.042 450 V CB -0.623 31.175 31.823 -0.042 0.000 0.650 450 V HN 0.544 nan 8.190 nan 0.000 0.450 451 Q N -0.734 118.981 119.800 -0.140 0.000 2.050 451 Q HA -0.189 4.168 4.340 0.029 0.000 0.202 451 Q C 2.386 178.266 176.000 -0.200 0.000 0.980 451 Q CA 1.663 57.383 55.803 -0.138 0.000 0.840 451 Q CB -0.274 28.398 28.738 -0.109 0.000 0.898 451 Q HN 0.546 nan 8.270 nan 0.000 0.424 452 L N 0.443 121.505 121.223 -0.268 0.000 2.043 452 L HA -0.256 4.101 4.340 0.029 0.000 0.212 452 L C 2.200 178.877 176.870 -0.322 0.000 1.075 452 L CA 1.140 55.752 54.840 -0.379 0.000 0.752 452 L CB -0.162 41.569 42.059 -0.546 0.000 0.891 452 L HN 0.288 nan 8.230 nan 0.000 0.432 453 L N -1.317 119.746 121.223 -0.266 0.000 2.109 453 L HA -0.223 4.134 4.340 0.029 0.000 0.207 453 L C 2.584 179.385 176.870 -0.115 0.000 1.086 453 L CA 1.043 55.802 54.840 -0.135 0.000 0.760 453 L CB -0.396 41.522 42.059 -0.237 0.000 0.910 453 L HN 0.325 nan 8.230 nan 0.000 0.437 454 Q N -0.646 119.070 119.800 -0.141 0.000 2.124 454 Q HA -0.187 4.170 4.340 0.029 0.000 0.202 454 Q C 2.338 178.279 176.000 -0.098 0.000 0.977 454 Q CA 1.491 57.236 55.803 -0.096 0.000 0.850 454 Q CB -0.198 28.488 28.738 -0.086 0.000 0.901 454 Q HN 0.351 nan 8.270 nan 0.000 0.429 455 V N 1.172 121.004 119.914 -0.136 0.000 2.261 455 V HA -0.279 3.858 4.120 0.029 0.000 0.246 455 V C 2.136 178.138 176.094 -0.154 0.000 1.047 455 V CA 1.708 63.918 62.300 -0.150 0.000 1.015 455 V CB -0.490 31.212 31.823 -0.201 0.000 0.642 455 V HN 0.387 nan 8.190 nan 0.000 0.446 456 I N -0.480 119.985 120.570 -0.175 0.000 2.361 456 I HA -0.181 4.006 4.170 0.029 0.000 0.251 456 I C 2.385 178.443 176.117 -0.098 0.000 1.133 456 I CA 1.189 62.382 61.300 -0.178 0.000 1.413 456 I CB -0.451 37.452 38.000 -0.160 0.000 1.073 456 I HN 0.258 nan 8.210 nan 0.000 0.424 457 K N 0.802 121.172 120.400 -0.050 0.000 2.439 457 K HA -0.061 4.276 4.320 0.029 0.000 0.197 457 K C 1.787 178.369 176.600 -0.030 0.000 1.041 457 K CA 0.767 57.042 56.287 -0.019 0.000 0.970 457 K CB 0.044 32.547 32.500 0.005 0.000 0.773 457 K HN 0.327 nan 8.250 nan 0.000 0.479 458 K N -0.328 120.043 120.400 -0.050 0.000 2.214 458 K HA 0.025 4.362 4.320 0.029 0.000 0.201 458 K C 2.043 178.614 176.600 -0.049 0.000 1.049 458 K CA 1.211 57.472 56.287 -0.044 0.000 0.978 458 K CB -0.174 32.296 32.500 -0.049 0.000 0.842 458 K HN 0.207 nan 8.250 nan 0.000 0.474 459 T N -1.083 113.428 114.554 -0.070 0.000 3.067 459 T HA 0.049 4.416 4.350 0.029 0.000 0.261 459 T C 0.707 175.375 174.700 -0.054 0.000 1.110 459 T CA 0.573 62.633 62.100 -0.067 0.000 1.113 459 T CB 0.137 68.948 68.868 -0.094 0.000 0.917 459 T HN -0.110 nan 8.240 nan 0.000 0.499 460 E N 1.858 122.023 120.200 -0.060 0.000 3.568 460 E HA 0.265 4.632 4.350 0.029 0.000 0.213 460 E C 1.025 177.604 176.600 -0.034 0.000 1.197 460 E CA -0.173 56.202 56.400 -0.042 0.000 1.126 460 E CB 0.362 30.032 29.700 -0.050 0.000 1.285 460 E HN 0.441 nan 8.360 nan 0.000 0.418 461 T N -1.828 112.713 114.554 -0.021 0.000 3.139 461 T HA -0.162 4.205 4.350 0.029 0.000 0.267 461 T C 0.976 175.675 174.700 -0.003 0.000 1.164 461 T CA 1.136 63.230 62.100 -0.010 0.000 1.075 461 T CB -0.045 68.819 68.868 -0.008 0.000 0.904 461 T HN 0.328 nan 8.240 nan 0.000 0.540 462 D N 0.102 120.497 120.400 -0.008 0.000 2.350 462 D HA 0.056 4.713 4.640 0.029 0.000 0.213 462 D C 0.644 176.945 176.300 0.001 0.000 1.031 462 D CA -0.133 53.866 54.000 -0.002 0.000 0.861 462 D CB -0.052 40.746 40.800 -0.004 0.000 0.926 462 D HN 0.427 nan 8.370 nan 0.000 0.520 463 M N 1.586 121.180 119.600 -0.011 0.000 2.233 463 M HA 0.218 4.715 4.480 0.029 0.000 0.355 463 M C -0.083 176.257 176.300 0.066 0.000 1.191 463 M CA -0.448 54.850 55.300 -0.003 0.000 1.101 463 M CB 1.933 34.447 32.600 -0.143 0.000 1.592 463 M HN -0.122 nan 8.290 nan 0.000 0.461 464 S N 2.815 118.587 115.700 0.121 0.000 2.525 464 S HA 0.683 5.171 4.470 0.029 0.000 0.290 464 S C -0.744 173.985 174.600 0.216 0.000 1.152 464 S CA -1.020 57.261 58.200 0.135 0.000 1.072 464 S CB 1.772 65.029 63.200 0.094 0.000 1.027 464 S HN 0.592 nan 8.310 nan 0.000 0.500 465 L N 2.721 124.061 121.223 0.195 0.000 2.379 465 L HA 0.416 4.773 4.340 0.029 0.000 0.269 465 L C 0.185 177.180 176.870 0.209 0.000 1.084 465 L CA -0.266 54.717 54.840 0.239 0.000 0.802 465 L CB 0.851 43.044 42.059 0.223 0.000 1.175 465 L HN 0.915 nan 8.230 nan 0.000 0.448 466 H N 4.868 124.011 119.070 0.121 0.000 2.722 466 H HA 0.209 4.782 4.556 0.029 0.000 0.328 466 H C -1.996 173.371 175.328 0.065 0.000 1.067 466 H CA -1.757 54.340 56.048 0.083 0.000 1.447 466 H CB 1.484 31.284 29.762 0.062 0.000 1.469 466 H HN 0.458 nan 8.280 nan 0.000 0.544 467 P HA -0.227 nan 4.420 nan 0.000 0.218 467 P C 1.660 179.089 177.300 0.215 0.000 1.152 467 P CA 0.887 64.076 63.100 0.149 0.000 0.857 467 P CB 0.277 31.996 31.700 0.031 0.000 0.787 468 L N -1.005 120.458 121.223 0.399 0.000 2.005 468 L HA -0.124 4.233 4.340 0.029 0.000 0.207 468 L C 2.188 179.056 176.870 -0.004 0.000 1.072 468 L CA 1.809 56.709 54.840 0.100 0.000 0.744 468 L CB -1.422 40.589 42.059 -0.080 0.000 0.895 468 L HN -0.096 nan 8.230 nan 0.000 0.433 469 L N -0.952 120.279 121.223 0.013 0.000 2.083 469 L HA -0.227 4.131 4.340 0.029 0.000 0.209 469 L C 2.616 179.520 176.870 0.056 0.000 1.083 469 L CA 1.492 56.324 54.840 -0.014 0.000 0.752 469 L CB -0.622 41.513 42.059 0.126 0.000 0.899 469 L HN 0.486 nan 8.230 nan 0.000 0.433 470 Q N 0.091 119.981 119.800 0.149 0.000 2.050 470 Q HA -0.240 4.117 4.340 0.029 0.000 0.202 470 Q C 2.231 178.280 176.000 0.081 0.000 0.980 470 Q CA 1.461 57.360 55.803 0.160 0.000 0.840 470 Q CB 0.097 28.916 28.738 0.136 0.000 0.898 470 Q HN 0.318 nan 8.270 nan 0.000 0.424 471 E N 0.586 120.804 120.200 0.030 0.000 2.058 471 E HA -0.184 4.183 4.350 0.029 0.000 0.194 471 E C 2.019 178.571 176.600 -0.079 0.000 0.997 471 E CA 1.122 57.515 56.400 -0.013 0.000 0.801 471 E CB -0.309 29.381 29.700 -0.017 0.000 0.746 471 E HN 0.463 nan 8.360 nan 0.000 0.450 472 I N 0.206 120.678 120.570 -0.162 0.000 2.118 472 I HA -0.340 3.847 4.170 0.029 0.000 0.241 472 I C 2.293 178.233 176.117 -0.295 0.000 1.070 472 I CA 1.476 62.598 61.300 -0.298 0.000 1.327 472 I CB -0.393 37.349 38.000 -0.429 0.000 1.034 472 I HN 0.136 nan 8.210 nan 0.000 0.405 473 Y N 0.688 120.958 120.300 -0.050 0.000 2.293 473 Y HA -0.099 4.467 4.550 0.028 0.000 0.291 473 Y C 1.395 177.265 175.900 -0.050 0.000 1.137 473 Y CA 0.276 58.345 58.100 -0.052 0.000 1.202 473 Y CB -0.737 37.717 38.460 -0.009 0.000 0.990 473 Y HN -0.018 nan 8.280 nan 0.000 0.537 474 K N 2.272 122.733 120.400 0.103 0.000 2.437 474 K HA -0.105 4.232 4.320 0.029 0.000 0.277 474 K C -0.226 176.385 176.600 0.018 0.000 1.073 474 K CA 0.522 56.844 56.287 0.057 0.000 1.105 474 K CB -0.769 31.754 32.500 0.037 0.000 0.881 474 K HN 0.259 nan 8.250 nan 0.000 0.475 475 D N 2.051 122.475 120.400 0.039 0.000 2.772 475 D HA -0.253 4.404 4.640 0.029 0.000 0.233 475 D C -0.685 175.626 176.300 0.018 0.000 1.143 475 D CA 0.610 54.634 54.000 0.039 0.000 0.700 475 D CB -1.030 39.791 40.800 0.035 0.000 1.076 475 D HN 0.358 nan 8.370 nan 0.000 0.430 476 L N 0.984 122.205 121.223 -0.004 0.000 2.261 476 L HA 0.271 4.628 4.340 0.029 0.000 0.289 476 L C -0.229 176.702 176.870 0.100 0.000 1.059 476 L CA -0.007 54.752 54.840 -0.136 0.000 0.816 476 L CB 0.003 41.971 42.059 -0.152 0.000 1.191 476 L HN 0.120 nan 8.230 nan 0.000 0.431 477 Y N 0.000 120.460 120.300 0.267 0.000 2.660 477 Y HA 0.000 4.567 4.550 0.028 0.000 0.201 477 Y CA 0.000 58.214 58.100 0.190 0.000 1.940 477 Y CB 0.000 38.559 38.460 0.164 0.000 1.050 477 Y HN 0.000 nan 8.280 nan 0.000 0.758