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_B DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKXXDKSP FVIYDMNSLM DATA SEQUENCE MGEDXXXXXX XXXXXXXXXE VAIRIFQGCQ FRSVEAVQEI TEYAKSIPGF DATA SEQUENCE VNLDLNDQVT LLKYGVHEII YTMLASLMNK DGVLISEGQG FMTREFLKSL DATA SEQUENCE RKPFGDFMEP KFEFAVKFNA LELDDSDLAI FIAVIILSGD RPGLLNVKPI DATA SEQUENCE EDIQDNLLQA LELQLKLNHP ESSQLFAKLL QKMTDLRQIV TEHVQLLQVI DATA SEQUENCE KKTEXXXXXH PLLQEIYKD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 207 E HA 0.000 nan 4.350 nan 0.000 0.291 207 E C 0.000 176.598 176.600 -0.004 0.000 1.382 207 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 207 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 208 S N -0.429 115.267 115.700 -0.007 0.000 2.488 208 S HA 0.234 4.705 4.470 0.002 0.000 0.246 208 S C 1.838 176.435 174.600 -0.005 0.000 0.992 208 S CA 2.716 60.910 58.200 -0.010 0.000 0.963 208 S CB -0.071 63.122 63.200 -0.012 0.000 0.754 208 S HN 1.890 nan 8.310 nan 0.000 0.519 209 A N -0.327 122.493 122.820 -0.000 0.000 2.324 209 A HA 0.360 4.681 4.320 0.002 0.000 0.220 209 A C 1.567 179.156 177.584 0.009 0.000 1.209 209 A CA 0.732 52.772 52.037 0.004 0.000 0.918 209 A CB 0.149 19.152 19.000 0.004 0.000 0.959 209 A HN 0.342 nan 8.150 nan 0.000 0.507 210 D N 0.075 120.479 120.400 0.007 0.000 2.194 210 D HA -0.009 4.632 4.640 0.002 0.000 0.204 210 D C 1.830 178.139 176.300 0.016 0.000 0.964 210 D CA 0.815 54.820 54.000 0.009 0.000 0.846 210 D CB -0.001 40.802 40.800 0.005 0.000 0.962 210 D HN 0.427 nan 8.370 nan 0.000 0.490 211 L N 0.085 121.316 121.223 0.014 0.000 2.072 211 L HA -0.049 4.292 4.340 0.002 0.000 0.205 211 L C 2.298 179.187 176.870 0.031 0.000 1.079 211 L CA 0.693 55.545 54.840 0.020 0.000 0.752 211 L CB -0.261 41.800 42.059 0.004 0.000 0.906 211 L HN -0.073 nan 8.230 nan 0.000 0.436 212 R N 0.428 120.942 120.500 0.023 0.000 2.152 212 R HA -0.067 4.274 4.340 0.002 0.000 0.232 212 R C 2.199 178.530 176.300 0.052 0.000 1.117 212 R CA 1.295 57.413 56.100 0.031 0.000 0.981 212 R CB -0.984 29.328 30.300 0.019 0.000 0.870 212 R HN 0.384 nan 8.270 nan 0.000 0.451 213 A N 1.119 123.969 122.820 0.049 0.000 1.854 213 A HA -0.109 4.212 4.320 0.002 0.000 0.214 213 A C 2.171 179.815 177.584 0.100 0.000 1.192 213 A CA 0.989 53.063 52.037 0.062 0.000 0.611 213 A CB -0.587 18.433 19.000 0.034 0.000 0.832 213 A HN 0.219 nan 8.150 nan 0.000 0.442 214 L N 0.055 121.329 121.223 0.085 0.000 2.042 214 L HA -0.112 4.229 4.340 0.002 0.000 0.210 214 L C 2.605 179.580 176.870 0.175 0.000 1.076 214 L CA 2.371 57.285 54.840 0.123 0.000 0.749 214 L CB -0.931 41.177 42.059 0.083 0.000 0.893 214 L HN 0.361 nan 8.230 nan 0.000 0.432 215 A N -0.379 122.517 122.820 0.127 0.000 1.865 215 A HA -0.283 4.038 4.320 0.002 0.000 0.217 215 A C 2.373 180.056 177.584 0.166 0.000 1.191 215 A CA 2.149 54.260 52.037 0.123 0.000 0.623 215 A CB -0.774 18.268 19.000 0.071 0.000 0.826 215 A HN 0.459 nan 8.150 nan 0.000 0.444 216 K N -0.358 120.138 120.400 0.160 0.000 2.044 216 K HA -0.248 4.073 4.320 0.002 0.000 0.210 216 K C 1.904 178.641 176.600 0.228 0.000 1.049 216 K CA 2.394 58.798 56.287 0.194 0.000 0.927 216 K CB -0.717 31.872 32.500 0.149 0.000 0.713 216 K HN 0.692 nan 8.250 nan 0.000 0.443 217 H N -0.073 119.068 119.070 0.118 0.000 2.319 217 H HA -0.072 4.485 4.556 0.002 0.000 0.297 217 H C 1.755 177.171 175.328 0.147 0.000 1.097 217 H CA 2.442 58.553 56.048 0.104 0.000 1.285 217 H CB -0.268 29.537 29.762 0.070 0.000 1.368 217 H HN 0.204 nan 8.280 nan 0.000 0.495 218 L N -0.911 120.385 121.223 0.121 0.000 2.083 218 L HA -0.194 4.147 4.340 0.002 0.000 0.209 218 L C 2.288 179.336 176.870 0.297 0.000 1.083 218 L CA 1.334 56.272 54.840 0.164 0.000 0.752 218 L CB -0.631 41.586 42.059 0.264 0.000 0.899 218 L HN 0.342 nan 8.230 nan 0.000 0.433 219 Y N 1.406 121.775 120.300 0.115 0.000 2.181 219 Y HA -0.275 4.277 4.550 0.002 0.000 0.288 219 Y C 2.297 178.305 175.900 0.180 0.000 1.146 219 Y CA 1.498 59.671 58.100 0.121 0.000 1.164 219 Y CB -0.424 38.074 38.460 0.064 0.000 0.982 219 Y HN 0.247 nan 8.280 nan 0.000 0.515 220 D N -1.061 119.324 120.400 -0.025 0.000 2.117 220 D HA -0.181 4.460 4.640 0.002 0.000 0.197 220 D C 2.455 178.714 176.300 -0.069 0.000 0.987 220 D CA 1.642 55.563 54.000 -0.130 0.000 0.829 220 D CB -0.607 40.159 40.800 -0.056 0.000 0.961 220 D HN 0.353 nan 8.370 nan 0.000 0.460 221 S N -0.717 114.969 115.700 -0.023 0.000 2.383 221 S HA -0.201 4.270 4.470 0.002 0.000 0.227 221 S C 2.035 176.779 174.600 0.239 0.000 1.026 221 S CA 0.678 58.898 58.200 0.033 0.000 0.981 221 S CB -0.389 62.759 63.200 -0.086 0.000 0.818 221 S HN 0.357 nan 8.310 nan 0.000 0.472 222 Y N 1.475 121.907 120.300 0.221 0.000 2.242 222 Y HA 0.043 4.594 4.550 0.002 0.000 0.291 222 Y C 1.907 177.888 175.900 0.134 0.000 1.137 222 Y CA 1.589 59.807 58.100 0.196 0.000 1.181 222 Y CB -0.245 38.320 38.460 0.174 0.000 0.989 222 Y HN 0.269 nan 8.280 nan 0.000 0.527 223 I N 0.318 120.940 120.570 0.087 0.000 2.252 223 I HA -0.253 3.918 4.170 0.002 0.000 0.245 223 I C 2.515 178.566 176.117 -0.111 0.000 1.102 223 I CA 1.276 62.532 61.300 -0.075 0.000 1.385 223 I CB -0.485 37.398 38.000 -0.194 0.000 1.064 223 I HN 0.178 nan 8.210 nan 0.000 0.414 224 K N 1.056 121.397 120.400 -0.098 0.000 2.057 224 K HA -0.141 4.180 4.320 0.002 0.000 0.207 224 K C 2.079 178.570 176.600 -0.182 0.000 1.049 224 K CA 1.629 57.850 56.287 -0.111 0.000 0.931 224 K CB -0.085 32.364 32.500 -0.085 0.000 0.714 224 K HN 0.151 nan 8.250 nan 0.000 0.440 225 S N -0.255 115.278 115.700 -0.278 0.000 2.436 225 S HA 0.039 4.510 4.470 0.002 0.000 0.228 225 S C 0.048 174.127 174.600 -0.868 0.000 1.014 225 S CA 0.417 58.268 58.200 -0.581 0.000 0.950 225 S CB -0.009 62.751 63.200 -0.734 0.000 0.784 225 S HN 0.158 nan 8.310 nan 0.000 0.504 226 F N 1.792 121.573 119.950 -0.281 0.000 2.434 226 F HA 0.379 4.907 4.527 0.002 0.000 0.355 226 F C -1.453 174.217 175.800 -0.218 0.000 1.115 226 F CA -2.503 55.322 58.000 -0.292 0.000 1.010 226 F CB 1.106 39.817 39.000 -0.482 0.000 1.234 226 F HN -0.091 nan 8.300 nan 0.000 0.439 227 P HA -0.222 nan 4.420 nan 0.000 0.213 227 P C 0.602 177.908 177.300 0.010 0.000 1.176 227 P CA 1.054 64.146 63.100 -0.012 0.000 0.919 227 P CB 0.495 32.192 31.700 -0.005 0.000 0.791 228 L N 2.007 123.246 121.223 0.028 0.000 2.385 228 L HA 0.164 4.505 4.340 0.002 0.000 0.285 228 L C 0.834 177.719 176.870 0.026 0.000 1.125 228 L CA -0.194 54.666 54.840 0.033 0.000 0.890 228 L CB -0.678 41.407 42.059 0.042 0.000 1.251 228 L HN 0.101 nan 8.230 nan 0.000 0.445 229 T N 0.460 115.038 114.554 0.039 0.000 2.698 229 T HA 0.134 4.485 4.350 0.002 0.000 0.295 229 T C 1.105 175.864 174.700 0.098 0.000 1.007 229 T CA -0.077 62.067 62.100 0.074 0.000 0.980 229 T CB 0.694 69.644 68.868 0.138 0.000 1.036 229 T HN 0.615 nan 8.240 nan 0.000 0.526 230 K N -0.207 120.282 120.400 0.148 0.000 2.116 230 K HA 0.076 4.397 4.320 0.002 0.000 0.203 230 K C 2.505 179.165 176.600 0.100 0.000 1.052 230 K CA 0.835 57.193 56.287 0.120 0.000 0.952 230 K CB -0.769 31.811 32.500 0.132 0.000 0.729 230 K HN 0.695 nan 8.250 nan 0.000 0.446 231 A N 1.823 124.712 122.820 0.116 0.000 1.883 231 A HA -0.190 4.131 4.320 0.002 0.000 0.217 231 A C 1.902 179.531 177.584 0.075 0.000 1.186 231 A CA 1.699 53.791 52.037 0.091 0.000 0.624 231 A CB -0.346 18.720 19.000 0.111 0.000 0.822 231 A HN 0.293 nan 8.150 nan 0.000 0.444 232 K N -0.612 119.835 120.400 0.079 0.000 2.155 232 K HA 0.045 4.366 4.320 0.002 0.000 0.203 232 K C 2.140 178.776 176.600 0.061 0.000 1.052 232 K CA 0.936 57.261 56.287 0.063 0.000 0.948 232 K CB -0.211 32.325 32.500 0.060 0.000 0.728 232 K HN 0.446 nan 8.250 nan 0.000 0.448 233 A N 1.065 123.926 122.820 0.068 0.000 2.016 233 A HA -0.031 4.290 4.320 0.002 0.000 0.217 233 A C 1.909 179.534 177.584 0.069 0.000 1.162 233 A CA 0.728 52.809 52.037 0.073 0.000 0.662 233 A CB -0.042 19.006 19.000 0.080 0.000 0.812 233 A HN 0.054 nan 8.150 nan 0.000 0.450 234 R N -0.367 120.169 120.500 0.060 0.000 2.153 234 R HA 0.084 4.425 4.340 0.002 0.000 0.218 234 R C 2.296 178.615 176.300 0.033 0.000 1.072 234 R CA 1.135 57.264 56.100 0.047 0.000 0.990 234 R CB -0.705 29.621 30.300 0.043 0.000 0.889 234 R HN 0.508 nan 8.270 nan 0.000 0.452 235 A N 1.196 124.037 122.820 0.034 0.000 1.873 235 A HA -0.079 4.242 4.320 0.002 0.000 0.215 235 A C 2.167 179.760 177.584 0.015 0.000 1.186 235 A CA 1.017 53.068 52.037 0.023 0.000 0.616 235 A CB -0.421 18.596 19.000 0.028 0.000 0.823 235 A HN 0.185 nan 8.150 nan 0.000 0.442 236 I N -0.592 119.993 120.570 0.025 0.000 2.493 236 I HA -0.177 3.994 4.170 0.002 0.000 0.254 236 I C 2.040 178.151 176.117 -0.009 0.000 1.160 236 I CA 0.865 62.176 61.300 0.018 0.000 1.445 236 I CB -0.272 37.756 38.000 0.047 0.000 1.086 236 I HN 0.244 nan 8.210 nan 0.000 0.433 237 L N 0.217 121.442 121.223 0.003 0.000 2.375 237 L HA -0.010 4.331 4.340 0.002 0.000 0.215 237 L C 2.649 179.480 176.870 -0.064 0.000 1.108 237 L CA 1.345 56.167 54.840 -0.031 0.000 0.830 237 L CB -0.607 41.482 42.059 0.049 0.000 0.959 237 L HN 0.360 nan 8.230 nan 0.000 0.457 238 T N -1.748 112.785 114.554 -0.035 0.000 3.044 238 T HA 0.484 4.835 4.350 0.002 0.000 0.237 238 T C 0.937 175.611 174.700 -0.043 0.000 1.001 238 T CA 0.736 62.814 62.100 -0.037 0.000 1.160 238 T CB 0.365 69.224 68.868 -0.015 0.000 0.889 238 T HN 0.232 nan 8.240 nan 0.000 0.442 239 G N -0.708 108.074 108.800 -0.030 0.000 2.238 239 G HA2 0.739 4.700 3.960 0.002 0.000 0.276 239 G HA3 0.739 4.700 3.960 0.002 0.000 0.276 239 G C -0.899 173.993 174.900 -0.014 0.000 1.744 239 G CA 0.454 45.537 45.100 -0.028 0.000 0.912 239 G HN 1.164 nan 8.290 nan 0.000 0.744 244 K N 1.778 122.187 120.400 0.014 0.000 2.737 244 K HA 0.577 4.898 4.320 0.002 0.000 0.251 244 K C -0.051 176.566 176.600 0.028 0.000 1.280 244 K CA 0.048 56.350 56.287 0.024 0.000 1.219 244 K CB 0.104 32.621 32.500 0.029 0.000 1.587 244 K HN 0.288 nan 8.250 nan 0.000 0.279 245 S N 3.781 119.491 115.700 0.017 0.000 2.573 245 S HA 0.013 4.484 4.470 0.002 0.000 0.297 245 S C -1.487 173.141 174.600 0.046 0.000 1.280 245 S CA -0.830 57.376 58.200 0.010 0.000 1.061 245 S CB -0.074 63.117 63.200 -0.014 0.000 0.812 245 S HN 0.460 nan 8.310 nan 0.000 0.500 246 P HA 0.193 nan 4.420 nan 0.000 0.274 246 P C -0.608 176.788 177.300 0.161 0.000 1.237 246 P CA -0.514 62.663 63.100 0.128 0.000 0.793 246 P CB 0.397 32.182 31.700 0.142 0.000 0.977 247 F N 2.177 122.177 119.950 0.084 0.000 2.445 247 F HA 0.192 4.720 4.527 0.002 0.000 0.359 247 F C -0.205 175.675 175.800 0.134 0.000 1.101 247 F CA -0.342 57.709 58.000 0.084 0.000 1.177 247 F CB 0.480 39.510 39.000 0.050 0.000 1.110 247 F HN -0.021 nan 8.300 nan 0.000 0.522 248 V N 8.289 128.045 119.914 -0.263 0.000 2.498 248 V HA 0.179 4.300 4.120 0.002 0.000 0.279 248 V C 0.338 176.403 176.094 -0.048 0.000 1.048 248 V CA -0.389 61.925 62.300 0.024 0.000 0.967 248 V CB 1.133 33.020 31.823 0.107 0.000 0.988 248 V HN 0.563 nan 8.190 nan 0.000 0.473 249 I N 6.566 127.195 120.570 0.097 0.000 2.388 249 I HA 0.242 4.413 4.170 0.002 0.000 0.281 249 I C 0.240 176.221 176.117 -0.227 0.000 1.046 249 I CA -0.302 60.925 61.300 -0.120 0.000 1.187 249 I CB 0.528 38.518 38.000 -0.016 0.000 1.351 249 I HN 0.841 nan 8.210 nan 0.000 0.472 250 Y N 3.030 123.163 120.300 -0.278 0.000 2.430 250 Y HA 0.406 4.957 4.550 0.002 0.000 0.248 250 Y C 0.037 175.724 175.900 -0.355 0.000 1.108 250 Y CA -0.698 57.276 58.100 -0.209 0.000 1.264 250 Y CB 0.129 38.546 38.460 -0.072 0.000 1.172 250 Y HN 0.462 nan 8.280 nan 0.000 0.520 251 D N -1.776 118.047 120.400 -0.961 0.000 2.692 251 D HA 0.109 4.750 4.640 0.002 0.000 0.290 251 D C 0.441 176.343 176.300 -0.662 0.000 1.281 251 D CA -0.659 52.968 54.000 -0.622 0.000 0.804 251 D CB 0.561 41.271 40.800 -0.150 0.000 1.331 251 D HN -0.059 nan 8.370 nan 0.000 0.432 252 M N 0.577 120.089 119.600 -0.147 0.000 2.108 252 M HA -0.124 4.357 4.480 0.002 0.000 0.257 252 M C 1.370 177.602 176.300 -0.113 0.000 1.071 252 M CA 1.894 57.177 55.300 -0.027 0.000 1.093 252 M CB -1.042 31.600 32.600 0.071 0.000 1.345 252 M HN 0.452 nan 8.290 nan 0.000 0.403 253 N N -0.632 117.981 118.700 -0.144 0.000 2.135 253 N HA -0.071 4.670 4.740 0.002 0.000 0.186 253 N C 1.718 177.146 175.510 -0.137 0.000 1.027 253 N CA 1.752 54.736 53.050 -0.109 0.000 0.849 253 N CB -0.556 37.891 38.487 -0.067 0.000 1.002 253 N HN 0.486 nan 8.380 nan 0.000 0.425 254 S N 0.478 115.988 115.700 -0.316 0.000 2.419 254 S HA -0.110 4.361 4.470 0.002 0.000 0.233 254 S C 1.929 176.527 174.600 -0.003 0.000 1.016 254 S CA 0.626 58.695 58.200 -0.219 0.000 0.974 254 S CB -0.544 62.183 63.200 -0.789 0.000 0.786 254 S HN 0.256 nan 8.310 nan 0.000 0.492 255 L N 2.551 123.666 121.223 -0.181 0.000 1.973 255 L HA 0.050 4.391 4.340 0.002 0.000 0.208 255 L C 2.474 179.309 176.870 -0.057 0.000 1.073 255 L CA 2.258 57.042 54.840 -0.093 0.000 0.746 255 L CB -0.866 41.144 42.059 -0.082 0.000 0.891 255 L HN 0.471 nan 8.230 nan 0.000 0.433 256 M N -1.855 117.715 119.600 -0.050 0.000 2.446 256 M HA -0.149 4.332 4.480 0.002 0.000 0.263 256 M C 2.201 178.457 176.300 -0.073 0.000 1.066 256 M CA 2.297 57.567 55.300 -0.049 0.000 1.087 256 M CB -0.844 31.738 32.600 -0.030 0.000 1.406 256 M HN 0.456 nan 8.290 nan 0.000 0.459 257 M N 1.176 120.737 119.600 -0.065 0.000 2.287 257 M HA 0.183 4.664 4.480 0.002 0.000 0.266 257 M C 2.097 178.200 176.300 -0.327 0.000 1.079 257 M CA 1.696 56.946 55.300 -0.085 0.000 1.146 257 M CB -0.233 32.416 32.600 0.081 0.000 1.374 257 M HN 0.346 nan 8.290 nan 0.000 0.435 258 G N 0.228 108.740 108.800 -0.481 0.000 2.422 258 G HA2 -0.178 3.783 3.960 0.002 0.000 0.218 258 G HA3 -0.178 3.783 3.960 0.002 0.000 0.218 258 G C 1.244 175.872 174.900 -0.454 0.000 1.140 258 G CA 0.740 45.284 45.100 -0.926 0.000 0.775 258 G HN 0.527 nan 8.290 nan 0.000 0.545 259 E N 1.025 121.076 120.200 -0.249 0.000 2.086 259 E HA -0.113 4.238 4.350 0.002 0.000 0.200 259 E C 0.625 177.119 176.600 -0.177 0.000 1.012 259 E CA 0.928 57.230 56.400 -0.162 0.000 0.812 259 E CB -0.166 29.471 29.700 -0.106 0.000 0.743 259 E HN 0.412 nan 8.360 nan 0.000 0.453 277 V N 2.147 122.000 119.914 -0.102 0.000 2.324 277 V HA -0.256 3.865 4.120 0.002 0.000 0.250 277 V C 2.420 178.415 176.094 -0.165 0.000 1.060 277 V CA 2.553 64.806 62.300 -0.077 0.000 1.042 277 V CB -0.981 30.836 31.823 -0.009 0.000 0.650 277 V HN 0.548 nan 8.190 nan 0.000 0.450 278 A N -0.180 122.463 122.820 -0.295 0.000 1.948 278 A HA -0.219 4.102 4.320 0.002 0.000 0.220 278 A C 2.130 179.237 177.584 -0.794 0.000 1.177 278 A CA 2.242 53.957 52.037 -0.537 0.000 0.636 278 A CB -0.528 18.055 19.000 -0.695 0.000 0.815 278 A HN 0.573 nan 8.150 nan 0.000 0.449 279 I N -1.579 118.582 120.570 -0.681 0.000 2.193 279 I HA -0.166 4.005 4.170 0.002 0.000 0.240 279 I C 2.544 178.594 176.117 -0.112 0.000 1.084 279 I CA 1.124 62.153 61.300 -0.453 0.000 1.365 279 I CB -0.303 37.533 38.000 -0.273 0.000 1.064 279 I HN 0.087 nan 8.210 nan 0.000 0.410 280 R N 0.910 121.362 120.500 -0.079 0.000 2.159 280 R HA -0.068 4.273 4.340 0.002 0.000 0.237 280 R C 2.052 178.379 176.300 0.046 0.000 1.131 280 R CA 1.299 57.400 56.100 0.002 0.000 0.982 280 R CB -0.729 29.567 30.300 -0.007 0.000 0.868 280 R HN 0.421 nan 8.270 nan 0.000 0.453 281 I N -1.172 119.424 120.570 0.043 0.000 2.333 281 I HA -0.177 3.994 4.170 0.002 0.000 0.246 281 I C 1.803 178.034 176.117 0.189 0.000 1.106 281 I CA 0.788 62.153 61.300 0.109 0.000 1.411 281 I CB -0.253 37.805 38.000 0.096 0.000 1.082 281 I HN 0.044 nan 8.210 nan 0.000 0.420 282 F N 1.993 121.957 119.950 0.024 0.000 2.216 282 F HA -0.216 4.312 4.527 0.002 0.000 0.300 282 F C 2.381 178.183 175.800 0.004 0.000 1.085 282 F CA 1.652 59.643 58.000 -0.015 0.000 1.326 282 F CB -0.297 38.714 39.000 0.018 0.000 1.027 282 F HN 0.049 nan 8.300 nan 0.000 0.497 283 Q N -0.688 119.312 119.800 0.334 0.000 2.472 283 Q HA 0.062 4.403 4.340 0.002 0.000 0.208 283 Q C 2.297 178.353 176.000 0.093 0.000 0.958 283 Q CA 0.658 56.577 55.803 0.194 0.000 0.932 283 Q CB -0.232 28.605 28.738 0.165 0.000 1.007 283 Q HN 0.533 nan 8.270 nan 0.000 0.508 284 G N -0.483 108.380 108.800 0.105 0.000 2.453 284 G HA2 -0.164 3.797 3.960 0.002 0.000 0.215 284 G HA3 -0.164 3.797 3.960 0.002 0.000 0.215 284 G C 1.311 176.287 174.900 0.127 0.000 1.147 284 G CA 0.318 45.473 45.100 0.091 0.000 0.802 284 G HN 0.364 nan 8.290 nan 0.000 0.535 285 C N 0.439 119.797 119.300 0.096 0.000 2.435 285 C HA -0.009 4.452 4.460 0.002 0.000 0.279 285 C C 2.918 177.917 174.990 0.015 0.000 1.321 285 C CA 0.604 59.667 59.018 0.075 0.000 1.752 285 C CB -0.381 27.444 27.740 0.142 0.000 1.959 285 C HN 0.376 nan 8.230 nan 0.000 0.500 286 Q N -0.059 119.713 119.800 -0.048 0.000 2.083 286 Q HA -0.090 4.251 4.340 0.002 0.000 0.198 286 Q C 1.976 177.835 176.000 -0.235 0.000 0.969 286 Q CA 1.264 56.958 55.803 -0.183 0.000 0.838 286 Q CB -0.816 27.731 28.738 -0.318 0.000 0.900 286 Q HN 0.764 nan 8.270 nan 0.000 0.436 287 F N 2.172 121.942 119.950 -0.300 0.000 2.095 287 F HA -0.260 4.268 4.527 0.002 0.000 0.298 287 F C 2.435 178.238 175.800 0.004 0.000 1.104 287 F CA 1.877 59.845 58.000 -0.053 0.000 1.232 287 F CB -0.059 38.975 39.000 0.057 0.000 0.987 287 F HN -0.007 nan 8.300 nan 0.000 0.475 288 R N 0.527 121.168 120.500 0.235 0.000 2.115 288 R HA -0.057 4.284 4.340 0.002 0.000 0.230 288 R C 2.163 178.435 176.300 -0.048 0.000 1.111 288 R CA 1.794 57.961 56.100 0.112 0.000 0.976 288 R CB -1.100 29.294 30.300 0.157 0.000 0.870 288 R HN 0.294 nan 8.270 nan 0.000 0.445 289 S N -0.506 115.149 115.700 -0.076 0.000 2.368 289 S HA -0.078 4.393 4.470 0.002 0.000 0.225 289 S C 1.810 176.327 174.600 -0.140 0.000 1.030 289 S CA 1.330 59.447 58.200 -0.138 0.000 0.999 289 S CB -0.227 62.879 63.200 -0.157 0.000 0.844 289 S HN 0.175 nan 8.310 nan 0.000 0.459 290 V N 1.758 121.598 119.914 -0.123 0.000 2.469 290 V HA -0.189 3.932 4.120 0.002 0.000 0.251 290 V C 2.301 178.300 176.094 -0.158 0.000 1.064 290 V CA 1.655 63.892 62.300 -0.105 0.000 1.066 290 V CB -0.576 31.229 31.823 -0.029 0.000 0.667 290 V HN 0.494 nan 8.190 nan 0.000 0.461 291 E N -0.019 120.053 120.200 -0.213 0.000 2.072 291 E HA -0.126 4.225 4.350 0.002 0.000 0.190 291 E C 2.370 178.915 176.600 -0.092 0.000 0.982 291 E CA 1.120 57.416 56.400 -0.173 0.000 0.803 291 E CB -0.290 29.311 29.700 -0.165 0.000 0.755 291 E HN 0.588 nan 8.360 nan 0.000 0.453 292 A N 0.977 123.752 122.820 -0.075 0.000 1.940 292 A HA -0.151 4.170 4.320 0.002 0.000 0.219 292 A C 2.426 179.995 177.584 -0.026 0.000 1.176 292 A CA 1.108 53.127 52.037 -0.030 0.000 0.631 292 A CB -0.588 18.367 19.000 -0.075 0.000 0.814 292 A HN 0.122 nan 8.150 nan 0.000 0.446 293 V N -0.090 119.779 119.914 -0.075 0.000 2.594 293 V HA -0.219 3.902 4.120 0.002 0.000 0.253 293 V C 2.562 178.629 176.094 -0.045 0.000 1.069 293 V CA 1.885 64.145 62.300 -0.066 0.000 1.082 293 V CB -0.612 31.160 31.823 -0.085 0.000 0.680 293 V HN 0.551 nan 8.190 nan 0.000 0.469 294 Q N -0.413 119.351 119.800 -0.059 0.000 2.250 294 Q HA -0.063 4.278 4.340 0.002 0.000 0.200 294 Q C 2.183 178.132 176.000 -0.085 0.000 0.941 294 Q CA 0.873 56.637 55.803 -0.066 0.000 0.872 294 Q CB -0.019 28.673 28.738 -0.077 0.000 0.965 294 Q HN 0.702 nan 8.270 nan 0.000 0.480 295 E N 0.517 120.664 120.200 -0.089 0.000 2.106 295 E HA -0.093 4.258 4.350 0.002 0.000 0.192 295 E C 2.013 178.481 176.600 -0.220 0.000 0.984 295 E CA 0.669 56.945 56.400 -0.207 0.000 0.806 295 E CB -0.002 29.607 29.700 -0.152 0.000 0.750 295 E HN 0.287 nan 8.360 nan 0.000 0.458 296 I N 1.054 121.656 120.570 0.052 0.000 2.252 296 I HA -0.238 3.933 4.170 0.002 0.000 0.245 296 I C 2.823 178.988 176.117 0.080 0.000 1.102 296 I CA 1.505 62.921 61.300 0.195 0.000 1.385 296 I CB -0.593 37.508 38.000 0.168 0.000 1.064 296 I HN 0.230 nan 8.210 nan 0.000 0.414 297 T N -0.948 113.603 114.554 -0.004 0.000 2.821 297 T HA -0.225 4.126 4.350 0.002 0.000 0.267 297 T C 1.709 176.359 174.700 -0.084 0.000 1.046 297 T CA 1.488 63.561 62.100 -0.045 0.000 1.139 297 T CB -0.446 68.416 68.868 -0.010 0.000 0.871 297 T HN 0.469 nan 8.240 nan 0.000 0.454 298 E N 0.451 120.600 120.200 -0.084 0.000 2.085 298 E HA -0.232 4.119 4.350 0.002 0.000 0.194 298 E C 2.036 178.563 176.600 -0.122 0.000 0.994 298 E CA 1.291 57.628 56.400 -0.105 0.000 0.801 298 E CB -0.861 28.759 29.700 -0.133 0.000 0.743 298 E HN 0.684 nan 8.360 nan 0.000 0.453 299 Y N 0.834 120.987 120.300 -0.244 0.000 2.133 299 Y HA -0.079 4.472 4.550 0.001 0.000 0.287 299 Y C 2.332 178.132 175.900 -0.168 0.000 1.134 299 Y CA 1.890 59.872 58.100 -0.197 0.000 1.133 299 Y CB -0.944 37.437 38.460 -0.132 0.000 0.987 299 Y HN 0.148 nan 8.280 nan 0.000 0.502 300 A N 0.767 123.359 122.820 -0.380 0.000 1.958 300 A HA -0.273 4.048 4.320 0.002 0.000 0.221 300 A C 2.135 179.235 177.584 -0.806 0.000 1.178 300 A CA 2.205 53.788 52.037 -0.756 0.000 0.642 300 A CB -0.701 17.753 19.000 -0.910 0.000 0.816 300 A HN 0.591 nan 8.150 nan 0.000 0.453 301 K N 0.317 120.461 120.400 -0.427 0.000 2.515 301 K HA -0.050 4.271 4.320 0.002 0.000 0.196 301 K C 1.759 178.305 176.600 -0.091 0.000 1.038 301 K CA 1.108 57.318 56.287 -0.128 0.000 0.967 301 K CB -0.097 32.399 32.500 -0.007 0.000 0.780 301 K HN 0.680 nan 8.250 nan 0.000 0.483 302 S N 0.238 115.810 115.700 -0.214 0.000 2.535 302 S HA 0.128 4.599 4.470 0.002 0.000 0.214 302 S C 0.691 175.278 174.600 -0.021 0.000 0.980 302 S CA -0.437 57.703 58.200 -0.099 0.000 0.907 302 S CB -0.228 62.860 63.200 -0.186 0.000 0.790 302 S HN 0.082 nan 8.310 nan 0.000 0.510 303 I N 3.338 123.811 120.570 -0.161 0.000 2.505 303 I HA 0.223 4.394 4.170 0.002 0.000 0.287 303 I C -2.454 173.714 176.117 0.086 0.000 1.104 303 I CA -2.205 59.068 61.300 -0.046 0.000 1.387 303 I CB 0.226 38.156 38.000 -0.117 0.000 1.404 303 I HN -0.043 nan 8.210 nan 0.000 0.528 304 P HA -0.047 nan 4.420 nan 0.000 0.256 304 P C 0.897 178.241 177.300 0.072 0.000 1.173 304 P CA 0.996 64.124 63.100 0.047 0.000 0.768 304 P CB 0.425 32.122 31.700 -0.005 0.000 0.758 305 G N 2.995 111.838 108.800 0.072 0.000 2.284 305 G HA2 -0.382 3.579 3.960 0.002 0.000 0.230 305 G HA3 -0.382 3.579 3.960 0.002 0.000 0.230 305 G C 0.907 175.864 174.900 0.095 0.000 1.021 305 G CA 0.167 45.308 45.100 0.067 0.000 0.619 305 G HN 0.481 nan 8.290 nan 0.000 0.510 306 F N 1.835 121.782 119.950 -0.005 0.000 2.065 306 F HA -0.031 4.497 4.527 0.001 0.000 0.298 306 F C 2.690 178.486 175.800 -0.006 0.000 1.112 306 F CA 2.825 60.822 58.000 -0.006 0.000 1.212 306 F CB -0.355 38.634 39.000 -0.019 0.000 0.975 306 F HN 0.109 nan 8.300 nan 0.000 0.476 307 V N 0.460 120.476 119.914 0.169 0.000 2.594 307 V HA -0.308 3.813 4.120 0.002 0.000 0.253 307 V C 1.220 177.296 176.094 -0.032 0.000 1.069 307 V CA 2.207 64.545 62.300 0.064 0.000 1.082 307 V CB -1.003 30.884 31.823 0.108 0.000 0.680 307 V HN 0.394 nan 8.190 nan 0.000 0.469 308 N N -0.317 118.368 118.700 -0.026 0.000 2.434 308 N HA 0.191 4.932 4.740 0.002 0.000 0.196 308 N C -0.036 175.431 175.510 -0.071 0.000 1.183 308 N CA -0.082 52.946 53.050 -0.037 0.000 0.849 308 N CB 0.070 38.549 38.487 -0.014 0.000 0.992 308 N HN 0.400 nan 8.380 nan 0.000 0.460 309 L N 0.204 121.345 121.223 -0.136 0.000 2.343 309 L HA 0.183 4.524 4.340 0.002 0.000 0.275 309 L C 0.556 177.336 176.870 -0.149 0.000 1.056 309 L CA -0.961 53.784 54.840 -0.158 0.000 0.804 309 L CB 0.747 42.651 42.059 -0.258 0.000 1.203 309 L HN 0.146 nan 8.230 nan 0.000 0.440 310 D N 1.584 121.920 120.400 -0.106 0.000 2.658 310 D HA -0.117 4.524 4.640 0.002 0.000 0.230 310 D C 0.935 177.173 176.300 -0.103 0.000 1.118 310 D CA 0.090 54.041 54.000 -0.082 0.000 0.848 310 D CB 0.963 41.727 40.800 -0.059 0.000 1.160 310 D HN 0.331 nan 8.370 nan 0.000 0.497 311 L N 5.065 126.242 121.223 -0.078 0.000 2.081 311 L HA -0.242 4.099 4.340 0.002 0.000 0.212 311 L C 2.263 179.099 176.870 -0.055 0.000 1.080 311 L CA 1.384 56.182 54.840 -0.070 0.000 0.754 311 L CB -0.623 41.412 42.059 -0.039 0.000 0.893 311 L HN 0.525 nan 8.230 nan 0.000 0.433 312 N N -0.497 118.180 118.700 -0.038 0.000 2.166 312 N HA -0.178 4.563 4.740 0.002 0.000 0.186 312 N C 1.420 176.918 175.510 -0.020 0.000 1.019 312 N CA 1.476 54.514 53.050 -0.019 0.000 0.856 312 N CB -0.239 38.243 38.487 -0.009 0.000 0.993 312 N HN 0.385 nan 8.380 nan 0.000 0.426 313 D N 1.170 121.541 120.400 -0.047 0.000 2.117 313 D HA -0.080 4.561 4.640 0.002 0.000 0.198 313 D C 2.029 178.278 176.300 -0.084 0.000 0.982 313 D CA 0.756 54.726 54.000 -0.050 0.000 0.828 313 D CB -0.206 40.551 40.800 -0.072 0.000 0.967 313 D HN 0.378 nan 8.370 nan 0.000 0.464 314 Q N 0.214 119.899 119.800 -0.191 0.000 2.135 314 Q HA -0.111 4.230 4.340 0.002 0.000 0.204 314 Q C 2.300 178.313 176.000 0.023 0.000 0.981 314 Q CA 0.955 56.586 55.803 -0.286 0.000 0.856 314 Q CB -0.077 28.431 28.738 -0.383 0.000 0.902 314 Q HN 0.186 nan 8.270 nan 0.000 0.425 315 V N 0.563 120.487 119.914 0.016 0.000 2.358 315 V HA -0.224 3.897 4.120 0.002 0.000 0.246 315 V C 2.199 178.326 176.094 0.055 0.000 1.047 315 V CA 2.096 64.424 62.300 0.046 0.000 1.035 315 V CB -0.695 31.138 31.823 0.018 0.000 0.658 315 V HN 0.416 nan 8.190 nan 0.000 0.452 316 T N 0.495 115.089 114.554 0.066 0.000 2.746 316 T HA -0.128 4.223 4.350 0.002 0.000 0.267 316 T C 1.878 176.707 174.700 0.215 0.000 1.039 316 T CA 1.571 63.753 62.100 0.136 0.000 1.142 316 T CB -0.283 68.684 68.868 0.165 0.000 0.866 316 T HN 0.283 nan 8.240 nan 0.000 0.444 317 L N 0.377 121.710 121.223 0.183 0.000 1.994 317 L HA -0.072 4.269 4.340 0.002 0.000 0.208 317 L C 2.544 179.544 176.870 0.216 0.000 1.071 317 L CA 1.272 56.245 54.840 0.222 0.000 0.745 317 L CB -0.650 41.555 42.059 0.243 0.000 0.892 317 L HN 0.239 nan 8.230 nan 0.000 0.431 318 L N -0.213 121.135 121.223 0.209 0.000 2.046 318 L HA -0.252 4.089 4.340 0.002 0.000 0.208 318 L C 2.754 179.662 176.870 0.064 0.000 1.077 318 L CA 1.346 56.271 54.840 0.142 0.000 0.747 318 L CB -0.482 41.666 42.059 0.149 0.000 0.896 318 L HN 0.279 nan 8.230 nan 0.000 0.432 319 K N -0.372 120.035 120.400 0.011 0.000 2.063 319 K HA -0.218 4.103 4.320 0.002 0.000 0.208 319 K C 1.884 178.371 176.600 -0.189 0.000 1.048 319 K CA 1.815 58.016 56.287 -0.143 0.000 0.928 319 K CB -0.081 32.234 32.500 -0.308 0.000 0.713 319 K HN 0.235 nan 8.250 nan 0.000 0.442 320 Y N -1.356 118.990 120.300 0.076 0.000 2.478 320 Y HA 0.179 4.730 4.550 0.003 0.000 0.261 320 Y C 2.088 178.028 175.900 0.066 0.000 1.127 320 Y CA 0.520 58.662 58.100 0.070 0.000 1.288 320 Y CB 0.412 38.899 38.460 0.045 0.000 1.084 320 Y HN 0.144 nan 8.280 nan 0.000 0.530 321 G N -0.299 108.606 108.800 0.175 0.000 2.662 321 G HA2 -0.082 3.879 3.960 0.002 0.000 0.212 321 G HA3 -0.082 3.879 3.960 0.002 0.000 0.212 321 G C 1.669 176.588 174.900 0.031 0.000 1.141 321 G CA 0.847 46.006 45.100 0.098 0.000 0.797 321 G HN 0.292 nan 8.290 nan 0.000 0.531 322 V N -1.791 118.128 119.914 0.009 0.000 2.332 322 V HA -0.260 3.861 4.120 0.002 0.000 0.248 322 V C 2.287 178.249 176.094 -0.220 0.000 1.055 322 V CA 2.185 64.426 62.300 -0.098 0.000 1.038 322 V CB -1.133 30.610 31.823 -0.133 0.000 0.651 322 V HN 0.381 nan 8.190 nan 0.000 0.450 323 H N 0.674 119.646 119.070 -0.163 0.000 2.321 323 H HA -0.106 4.451 4.556 0.002 0.000 0.300 323 H C 2.484 177.593 175.328 -0.364 0.000 1.087 323 H CA 2.378 58.249 56.048 -0.296 0.000 1.319 323 H CB 0.053 29.749 29.762 -0.110 0.000 1.379 323 H HN 0.591 nan 8.280 nan 0.000 0.501 324 E N 0.369 120.546 120.200 -0.039 0.000 2.072 324 E HA -0.101 4.250 4.350 0.002 0.000 0.191 324 E C 2.326 178.844 176.600 -0.137 0.000 0.985 324 E CA 0.771 57.135 56.400 -0.060 0.000 0.801 324 E CB 0.027 29.709 29.700 -0.029 0.000 0.750 324 E HN 0.373 nan 8.360 nan 0.000 0.452 325 I N 0.659 121.139 120.570 -0.149 0.000 2.493 325 I HA -0.216 3.955 4.170 0.002 0.000 0.254 325 I C 2.083 178.071 176.117 -0.215 0.000 1.160 325 I CA 0.711 61.917 61.300 -0.156 0.000 1.445 325 I CB -0.063 37.870 38.000 -0.112 0.000 1.086 325 I HN 0.132 nan 8.210 nan 0.000 0.433 326 I N -0.340 120.027 120.570 -0.338 0.000 2.252 326 I HA -0.305 3.866 4.170 0.002 0.000 0.245 326 I C 2.278 178.136 176.117 -0.432 0.000 1.102 326 I CA 1.531 62.567 61.300 -0.440 0.000 1.385 326 I CB -0.300 37.322 38.000 -0.631 0.000 1.064 326 I HN 0.161 nan 8.210 nan 0.000 0.414 327 Y N 0.655 120.846 120.300 -0.182 0.000 2.263 327 Y HA -0.150 4.401 4.550 0.001 0.000 0.292 327 Y C 2.846 178.692 175.900 -0.090 0.000 1.130 327 Y CA 0.989 58.980 58.100 -0.181 0.000 1.179 327 Y CB -1.475 36.803 38.460 -0.303 0.000 0.998 327 Y HN 0.096 nan 8.280 nan 0.000 0.532 328 T N 0.116 114.676 114.554 0.009 0.000 2.737 328 T HA -0.243 4.108 4.350 0.002 0.000 0.269 328 T C 1.915 176.612 174.700 -0.005 0.000 1.040 328 T CA 1.859 63.935 62.100 -0.041 0.000 1.142 328 T CB -0.307 68.593 68.868 0.053 0.000 0.861 328 T HN 0.310 nan 8.240 nan 0.000 0.456 329 M N -0.234 119.340 119.600 -0.043 0.000 2.394 329 M HA 0.172 4.653 4.480 0.002 0.000 0.266 329 M C 2.137 178.418 176.300 -0.031 0.000 1.098 329 M CA 0.575 55.841 55.300 -0.057 0.000 1.149 329 M CB -0.261 32.223 32.600 -0.194 0.000 1.369 329 M HN 0.132 nan 8.290 nan 0.000 0.450 330 L N 1.046 122.247 121.223 -0.038 0.000 2.131 330 L HA -0.047 4.294 4.340 0.002 0.000 0.210 330 L C 2.421 179.281 176.870 -0.016 0.000 1.092 330 L CA 1.639 56.457 54.840 -0.036 0.000 0.759 330 L CB -0.600 41.438 42.059 -0.036 0.000 0.903 330 L HN 0.219 nan 8.230 nan 0.000 0.435 331 A N -2.075 120.761 122.820 0.027 0.000 2.172 331 A HA -0.087 4.234 4.320 0.002 0.000 0.216 331 A C 2.312 179.944 177.584 0.079 0.000 1.154 331 A CA 1.478 53.538 52.037 0.038 0.000 0.701 331 A CB -0.527 18.493 19.000 0.033 0.000 0.789 331 A HN 0.502 nan 8.150 nan 0.000 0.465 332 S N -0.217 115.531 115.700 0.081 0.000 2.425 332 S HA 0.089 4.560 4.470 0.002 0.000 0.225 332 S C 1.291 175.936 174.600 0.075 0.000 1.024 332 S CA 0.645 58.898 58.200 0.089 0.000 0.951 332 S CB -0.182 63.070 63.200 0.087 0.000 0.796 332 S HN 0.570 nan 8.310 nan 0.000 0.498 333 L N 0.712 121.968 121.223 0.056 0.000 2.627 333 L HA 0.327 4.668 4.340 0.002 0.000 0.232 333 L C 0.172 177.097 176.870 0.092 0.000 1.150 333 L CA 0.202 55.087 54.840 0.074 0.000 0.917 333 L CB -0.548 41.542 42.059 0.051 0.000 1.104 333 L HN 0.238 nan 8.230 nan 0.000 0.445 334 M N 0.618 120.265 119.600 0.078 0.000 2.662 334 M HA 0.384 4.865 4.480 0.002 0.000 0.310 334 M C -0.774 175.631 176.300 0.174 0.000 1.204 334 M CA -0.554 54.810 55.300 0.107 0.000 0.891 334 M CB 2.401 34.977 32.600 -0.040 0.000 1.732 334 M HN 0.086 nan 8.290 nan 0.000 0.467 335 N N -0.607 118.262 118.700 0.281 0.000 3.039 335 N HA 0.355 5.096 4.740 0.002 0.000 0.257 335 N C -0.336 175.350 175.510 0.294 0.000 1.497 335 N CA -0.812 52.382 53.050 0.239 0.000 0.861 335 N CB 0.618 39.224 38.487 0.199 0.000 1.479 335 N HN 0.259 nan 8.380 nan 0.000 0.547 336 K N -0.287 120.221 120.400 0.181 0.000 2.189 336 K HA -0.142 4.179 4.320 0.002 0.000 0.207 336 K C -0.246 176.378 176.600 0.039 0.000 1.046 336 K CA 1.833 58.186 56.287 0.111 0.000 0.928 336 K CB -0.476 32.061 32.500 0.061 0.000 0.720 336 K HN 0.701 nan 8.250 nan 0.000 0.458 337 D N -1.192 119.288 120.400 0.133 0.000 2.469 337 D HA 0.189 4.830 4.640 0.002 0.000 0.213 337 D C 0.875 177.275 176.300 0.165 0.000 1.135 337 D CA 0.217 54.282 54.000 0.109 0.000 0.834 337 D CB 1.175 42.088 40.800 0.188 0.000 1.009 337 D HN 0.192 nan 8.370 nan 0.000 0.507 338 G N 0.255 109.213 108.800 0.265 0.000 2.313 338 G HA2 0.326 4.288 3.960 0.002 0.000 0.296 338 G HA3 0.326 4.288 3.960 0.002 0.000 0.296 338 G C -2.200 172.773 174.900 0.123 0.000 1.356 338 G CA -0.503 44.550 45.100 -0.078 0.000 0.833 338 G HN 0.046 nan 8.290 nan 0.000 0.552 339 V N 0.049 119.837 119.914 -0.210 0.000 2.656 339 V HA 0.732 4.853 4.120 0.002 0.000 0.307 339 V C -0.788 175.274 176.094 -0.053 0.000 1.051 339 V CA -0.986 61.284 62.300 -0.050 0.000 0.893 339 V CB 1.504 33.271 31.823 -0.093 0.000 0.999 339 V HN 0.808 nan 8.190 nan 0.000 0.426 340 L N 6.789 128.102 121.223 0.150 0.000 2.433 340 L HA 0.418 4.759 4.340 0.002 0.000 0.275 340 L C 0.039 176.976 176.870 0.110 0.000 1.128 340 L CA 0.902 55.867 54.840 0.210 0.000 0.875 340 L CB 0.535 42.717 42.059 0.205 0.000 1.171 340 L HN 0.614 nan 8.230 nan 0.000 0.463 341 I N 2.233 122.871 120.570 0.113 0.000 2.822 341 I HA 0.363 4.534 4.170 0.002 0.000 0.312 341 I C 0.660 176.834 176.117 0.094 0.000 1.011 341 I CA -0.228 61.124 61.300 0.087 0.000 1.105 341 I CB 1.751 39.801 38.000 0.084 0.000 1.291 341 I HN 0.638 nan 8.210 nan 0.000 0.474 342 S N 3.683 119.431 115.700 0.080 0.000 3.527 342 S HA -0.188 4.283 4.470 0.002 0.000 0.409 342 S C 0.458 175.104 174.600 0.076 0.000 0.900 342 S CA 1.140 59.384 58.200 0.073 0.000 1.320 342 S CB -1.345 61.885 63.200 0.050 0.000 0.915 342 S HN 0.849 nan 8.310 nan 0.000 0.575 343 E N -0.652 119.594 120.200 0.078 0.000 2.660 343 E HA -0.258 4.093 4.350 0.002 0.000 0.260 343 E C 1.068 177.711 176.600 0.072 0.000 1.122 343 E CA 1.178 57.620 56.400 0.069 0.000 0.755 343 E CB -1.883 27.854 29.700 0.061 0.000 1.345 343 E HN 1.958 nan 8.360 nan 0.000 0.421 344 G N -0.656 108.197 108.800 0.089 0.000 2.176 344 G HA2 -0.411 3.550 3.960 0.002 0.000 0.253 344 G HA3 -0.411 3.550 3.960 0.002 0.000 0.253 344 G C 0.669 175.636 174.900 0.113 0.000 0.979 344 G CA 0.573 45.735 45.100 0.103 0.000 0.641 344 G HN 0.398 nan 8.290 nan 0.000 0.530 345 Q N -0.176 119.688 119.800 0.106 0.000 2.187 345 Q HA 0.261 4.602 4.340 0.002 0.000 0.199 345 Q C 1.837 177.938 176.000 0.169 0.000 0.957 345 Q CA 0.970 56.841 55.803 0.113 0.000 0.857 345 Q CB 0.169 28.954 28.738 0.079 0.000 0.929 345 Q HN 0.616 nan 8.270 nan 0.000 0.453 346 G N -0.408 108.499 108.800 0.179 0.000 2.705 346 G HA2 0.507 4.468 3.960 0.002 0.000 0.299 346 G HA3 0.507 4.468 3.960 0.002 0.000 0.299 346 G C -1.571 173.517 174.900 0.313 0.000 1.315 346 G CA -0.434 44.815 45.100 0.250 0.000 1.045 346 G HN 0.137 nan 8.290 nan 0.000 0.517 347 F N -0.051 119.991 119.950 0.153 0.000 2.839 347 F HA 0.516 5.044 4.527 0.002 0.000 0.344 347 F C -0.778 175.116 175.800 0.157 0.000 1.242 347 F CA -0.889 57.193 58.000 0.136 0.000 1.091 347 F CB 1.726 40.789 39.000 0.105 0.000 1.374 347 F HN 0.431 nan 8.300 nan 0.000 0.553 348 M N 6.480 125.851 119.600 -0.383 0.000 2.129 348 M HA 0.348 4.829 4.480 0.002 0.000 0.348 348 M C -0.121 175.954 176.300 -0.376 0.000 1.116 348 M CA -0.519 54.674 55.300 -0.178 0.000 1.022 348 M CB 1.279 33.910 32.600 0.052 0.000 1.599 348 M HN 0.765 nan 8.290 nan 0.000 0.449 349 T N 1.326 115.806 114.554 -0.122 0.000 2.940 349 T HA 0.106 4.457 4.350 0.002 0.000 0.309 349 T C 1.017 175.704 174.700 -0.022 0.000 1.056 349 T CA -0.289 61.789 62.100 -0.036 0.000 1.137 349 T CB 0.876 69.849 68.868 0.176 0.000 0.976 349 T HN 0.936 nan 8.240 nan 0.000 0.547 350 R N 1.164 121.546 120.500 -0.196 0.000 2.103 350 R HA -0.157 4.184 4.340 0.002 0.000 0.242 350 R C 2.112 178.293 176.300 -0.198 0.000 1.142 350 R CA 1.577 57.381 56.100 -0.493 0.000 0.960 350 R CB -0.181 29.606 30.300 -0.855 0.000 0.858 350 R HN 0.740 nan 8.270 nan 0.000 0.439 351 E N 0.118 120.279 120.200 -0.064 0.000 2.051 351 E HA -0.200 4.151 4.350 0.002 0.000 0.192 351 E C 1.623 178.291 176.600 0.114 0.000 0.991 351 E CA 1.095 57.509 56.400 0.024 0.000 0.799 351 E CB -0.484 29.252 29.700 0.059 0.000 0.748 351 E HN 0.332 nan 8.360 nan 0.000 0.449 352 F N 1.099 121.065 119.950 0.027 0.000 2.161 352 F HA -0.163 4.365 4.527 0.002 0.000 0.300 352 F C 2.055 177.892 175.800 0.061 0.000 1.089 352 F CA 1.099 59.130 58.000 0.052 0.000 1.282 352 F CB -0.270 38.766 39.000 0.060 0.000 1.010 352 F HN -0.041 nan 8.300 nan 0.000 0.485 353 L N -0.121 121.074 121.223 -0.047 0.000 2.095 353 L HA -0.146 4.195 4.340 0.002 0.000 0.204 353 L C 2.577 179.437 176.870 -0.017 0.000 1.080 353 L CA 1.318 56.112 54.840 -0.076 0.000 0.759 353 L CB -0.650 41.472 42.059 0.105 0.000 0.914 353 L HN 0.013 nan 8.230 nan 0.000 0.439 354 K N 0.094 120.493 120.400 -0.002 0.000 2.147 354 K HA -0.147 4.174 4.320 0.002 0.000 0.205 354 K C 1.677 178.284 176.600 0.013 0.000 1.049 354 K CA 1.455 57.752 56.287 0.016 0.000 0.936 354 K CB 0.021 32.513 32.500 -0.013 0.000 0.722 354 K HN 0.291 nan 8.250 nan 0.000 0.446 355 S N 0.518 116.208 115.700 -0.016 0.000 2.677 355 S HA 0.189 4.660 4.470 0.002 0.000 0.246 355 S C 0.384 174.948 174.600 -0.060 0.000 1.005 355 S CA -0.657 57.535 58.200 -0.012 0.000 1.062 355 S CB -0.394 62.822 63.200 0.027 0.000 0.778 355 S HN 0.098 nan 8.310 nan 0.000 0.461 356 L N 0.809 121.997 121.223 -0.060 0.000 2.469 356 L HA 0.484 4.825 4.340 0.002 0.000 0.253 356 L C 1.434 178.321 176.870 0.029 0.000 1.143 356 L CA -1.317 53.483 54.840 -0.067 0.000 0.804 356 L CB 0.383 42.420 42.059 -0.037 0.000 1.214 356 L HN 0.208 nan 8.230 nan 0.000 0.476 357 R N 0.027 120.544 120.500 0.029 0.000 3.011 357 R HA -0.172 4.169 4.340 0.002 0.000 0.283 357 R C 1.307 177.694 176.300 0.144 0.000 0.990 357 R CA 0.559 56.706 56.100 0.078 0.000 1.178 357 R CB 0.136 30.470 30.300 0.056 0.000 1.136 357 R HN 0.439 nan 8.270 nan 0.000 0.500 358 K N 0.497 120.968 120.400 0.118 0.000 2.127 358 K HA -0.160 4.161 4.320 0.002 0.000 0.208 358 K C -0.929 175.721 176.600 0.084 0.000 1.047 358 K CA 1.843 58.182 56.287 0.087 0.000 0.927 358 K CB -0.448 32.087 32.500 0.058 0.000 0.716 358 K HN 0.411 nan 8.250 nan 0.000 0.450 359 P HA 0.091 nan 4.420 nan 0.000 0.215 359 P C 0.571 177.836 177.300 -0.059 0.000 1.134 359 P CA 0.576 63.636 63.100 -0.066 0.000 0.894 359 P CB 0.141 31.661 31.700 -0.299 0.000 0.805 360 F N 0.288 120.248 119.950 0.016 0.000 2.546 360 F HA 0.125 4.654 4.527 0.002 0.000 0.298 360 F C 2.248 178.136 175.800 0.147 0.000 1.120 360 F CA 1.018 59.075 58.000 0.094 0.000 1.456 360 F CB -1.631 37.397 39.000 0.046 0.000 1.088 360 F HN -0.062 nan 8.300 nan 0.000 0.572 361 G N -1.065 107.887 108.800 0.254 0.000 2.509 361 G HA2 -0.197 3.764 3.960 0.002 0.000 0.218 361 G HA3 -0.197 3.764 3.960 0.002 0.000 0.218 361 G C 1.281 176.278 174.900 0.162 0.000 1.124 361 G CA 0.761 45.959 45.100 0.164 0.000 0.776 361 G HN 0.363 nan 8.290 nan 0.000 0.547 362 D N -1.024 119.485 120.400 0.181 0.000 2.395 362 D HA 0.055 4.696 4.640 0.002 0.000 0.213 362 D C 1.334 177.771 176.300 0.228 0.000 1.110 362 D CA -0.699 53.394 54.000 0.156 0.000 0.835 362 D CB 0.265 41.125 40.800 0.100 0.000 0.965 362 D HN 0.114 nan 8.370 nan 0.000 0.505 363 F N 1.867 121.886 119.950 0.114 0.000 2.000 363 F HA -0.190 4.338 4.527 0.002 0.000 0.296 363 F C 1.921 177.779 175.800 0.098 0.000 1.159 363 F CA 1.587 59.666 58.000 0.131 0.000 1.183 363 F CB -0.445 38.676 39.000 0.200 0.000 0.959 363 F HN -0.089 nan 8.300 nan 0.000 0.490 364 M N -0.146 119.306 119.600 -0.246 0.000 2.558 364 M HA -0.039 4.442 4.480 0.002 0.000 0.255 364 M C 1.794 178.100 176.300 0.010 0.000 1.113 364 M CA 0.701 55.776 55.300 -0.375 0.000 1.097 364 M CB -0.759 31.656 32.600 -0.308 0.000 1.426 364 M HN 0.225 nan 8.290 nan 0.000 0.488 365 E N 1.457 121.744 120.200 0.145 0.000 2.130 365 E HA -0.149 4.202 4.350 0.002 0.000 0.196 365 E C -0.921 175.762 176.600 0.137 0.000 0.998 365 E CA 1.790 58.313 56.400 0.205 0.000 0.806 365 E CB -1.173 28.596 29.700 0.115 0.000 0.738 365 E HN 0.256 nan 8.360 nan 0.000 0.459 366 P HA -0.118 nan 4.420 nan 0.000 0.217 366 P C 0.861 178.129 177.300 -0.052 0.000 1.151 366 P CA 1.565 64.657 63.100 -0.013 0.000 0.828 366 P CB 0.047 31.712 31.700 -0.060 0.000 0.788 367 K N -1.070 119.224 120.400 -0.177 0.000 2.097 367 K HA -0.080 4.241 4.320 0.002 0.000 0.206 367 K C 1.974 178.511 176.600 -0.105 0.000 1.049 367 K CA 1.325 57.466 56.287 -0.244 0.000 0.933 367 K CB -1.413 30.824 32.500 -0.438 0.000 0.717 367 K HN 0.214 nan 8.250 nan 0.000 0.442 368 F N 2.318 122.248 119.950 -0.034 0.000 2.134 368 F HA -0.136 4.392 4.527 0.002 0.000 0.299 368 F C 2.264 178.071 175.800 0.011 0.000 1.097 368 F CA 1.452 59.447 58.000 -0.008 0.000 1.264 368 F CB -0.355 38.635 39.000 -0.017 0.000 1.001 368 F HN 0.165 nan 8.300 nan 0.000 0.479 369 E N -0.888 119.432 120.200 0.201 0.000 2.150 369 E HA -0.217 4.134 4.350 0.002 0.000 0.193 369 E C 1.980 178.648 176.600 0.113 0.000 0.985 369 E CA 1.172 57.651 56.400 0.131 0.000 0.814 369 E CB -0.463 29.300 29.700 0.104 0.000 0.752 369 E HN 0.396 nan 8.360 nan 0.000 0.466 370 F N 2.103 122.047 119.950 -0.010 0.000 2.060 370 F HA -0.124 4.404 4.527 0.001 0.000 0.295 370 F C 2.310 178.128 175.800 0.031 0.000 1.120 370 F CA 1.376 59.362 58.000 -0.023 0.000 1.205 370 F CB -0.773 38.159 39.000 -0.113 0.000 0.986 370 F HN -0.037 nan 8.300 nan 0.000 0.470 371 A N 0.497 123.196 122.820 -0.202 0.000 1.881 371 A HA -0.257 4.064 4.320 0.002 0.000 0.219 371 A C 2.367 179.878 177.584 -0.122 0.000 1.215 371 A CA 2.939 54.858 52.037 -0.196 0.000 0.648 371 A CB -1.609 17.359 19.000 -0.054 0.000 0.832 371 A HN 0.339 nan 8.150 nan 0.000 0.455 372 V N 0.295 120.194 119.914 -0.026 0.000 2.282 372 V HA -0.297 3.824 4.120 0.002 0.000 0.249 372 V C 2.621 178.681 176.094 -0.056 0.000 1.057 372 V CA 2.404 64.703 62.300 -0.003 0.000 1.032 372 V CB -0.667 31.181 31.823 0.042 0.000 0.645 372 V HN 0.473 nan 8.190 nan 0.000 0.447 373 K N -0.694 119.653 120.400 -0.088 0.000 2.025 373 K HA -0.109 4.212 4.320 0.002 0.000 0.207 373 K C 2.017 178.533 176.600 -0.140 0.000 1.049 373 K CA 1.513 57.743 56.287 -0.094 0.000 0.933 373 K CB -0.846 31.622 32.500 -0.054 0.000 0.714 373 K HN 0.488 nan 8.250 nan 0.000 0.438 374 F N 2.989 122.653 119.950 -0.476 0.000 2.186 374 F HA -0.134 4.394 4.527 0.001 0.000 0.299 374 F C 1.604 177.218 175.800 -0.310 0.000 1.090 374 F CA 1.225 58.926 58.000 -0.498 0.000 1.307 374 F CB -0.162 38.298 39.000 -0.900 0.000 1.019 374 F HN 0.055 nan 8.300 nan 0.000 0.489 375 N N 0.756 119.379 118.700 -0.128 0.000 2.381 375 N HA -0.101 4.640 4.740 0.002 0.000 0.182 375 N C 1.912 177.314 175.510 -0.179 0.000 1.025 375 N CA 1.078 54.044 53.050 -0.140 0.000 0.888 375 N CB -0.674 37.792 38.487 -0.036 0.000 0.965 375 N HN 0.387 nan 8.380 nan 0.000 0.438 376 A N 0.317 123.038 122.820 -0.165 0.000 2.125 376 A HA -0.065 4.256 4.320 0.002 0.000 0.219 376 A C 1.752 179.222 177.584 -0.190 0.000 1.156 376 A CA 0.774 52.727 52.037 -0.140 0.000 0.671 376 A CB -0.265 18.670 19.000 -0.108 0.000 0.794 376 A HN 0.086 nan 8.150 nan 0.000 0.459 377 L N -0.474 120.567 121.223 -0.303 0.000 2.395 377 L HA 0.021 4.362 4.340 0.002 0.000 0.218 377 L C 0.626 177.300 176.870 -0.327 0.000 1.130 377 L CA 0.968 55.594 54.840 -0.357 0.000 0.826 377 L CB -1.336 40.399 42.059 -0.540 0.000 0.941 377 L HN 0.571 nan 8.230 nan 0.000 0.451 378 E N 0.144 120.186 120.200 -0.265 0.000 2.252 378 E HA -0.240 4.111 4.350 0.002 0.000 0.218 378 E C -0.223 176.295 176.600 -0.137 0.000 1.253 378 E CA -0.011 56.295 56.400 -0.157 0.000 0.705 378 E CB -1.891 27.767 29.700 -0.069 0.000 1.172 378 E HN 0.384 nan 8.360 nan 0.000 0.369 379 L N 1.094 122.166 121.223 -0.251 0.000 2.436 379 L HA 0.272 4.613 4.340 0.002 0.000 0.265 379 L C 0.941 177.780 176.870 -0.051 0.000 1.168 379 L CA -0.282 54.446 54.840 -0.187 0.000 0.815 379 L CB 0.316 42.183 42.059 -0.320 0.000 1.109 379 L HN 0.156 nan 8.230 nan 0.000 0.462 380 D N -1.467 118.933 120.400 -0.000 0.000 2.449 380 D HA 0.155 4.796 4.640 0.002 0.000 0.250 380 D C 0.237 176.500 176.300 -0.062 0.000 1.050 380 D CA -0.683 53.305 54.000 -0.020 0.000 1.024 380 D CB 0.697 41.472 40.800 -0.042 0.000 1.218 380 D HN 0.330 nan 8.370 nan 0.000 0.566 381 D N -0.434 119.952 120.400 -0.024 0.000 2.158 381 D HA -0.201 4.440 4.640 0.002 0.000 0.197 381 D C 1.944 178.031 176.300 -0.355 0.000 0.995 381 D CA 2.121 56.094 54.000 -0.046 0.000 0.846 381 D CB -0.295 40.750 40.800 0.409 0.000 0.941 381 D HN 0.514 nan 8.370 nan 0.000 0.456 382 S N 0.646 116.026 115.700 -0.532 0.000 2.399 382 S HA -0.156 4.315 4.470 0.002 0.000 0.231 382 S C 1.490 175.931 174.600 -0.264 0.000 1.022 382 S CA 1.024 58.846 58.200 -0.628 0.000 0.983 382 S CB -0.052 62.709 63.200 -0.731 0.000 0.803 382 S HN 0.108 nan 8.310 nan 0.000 0.480 383 D N 1.620 121.921 120.400 -0.166 0.000 2.110 383 D HA 0.053 4.694 4.640 0.002 0.000 0.202 383 D C 1.939 178.232 176.300 -0.012 0.000 0.975 383 D CA 0.658 54.630 54.000 -0.046 0.000 0.839 383 D CB -0.468 40.324 40.800 -0.013 0.000 0.996 383 D HN 0.257 nan 8.370 nan 0.000 0.464 384 L N 1.542 122.724 121.223 -0.069 0.000 2.043 384 L HA -0.151 4.190 4.340 0.002 0.000 0.212 384 L C 2.492 179.303 176.870 -0.098 0.000 1.075 384 L CA 1.257 56.108 54.840 0.017 0.000 0.752 384 L CB -1.213 40.835 42.059 -0.020 0.000 0.891 384 L HN -0.046 nan 8.230 nan 0.000 0.432 385 A N -0.431 122.129 122.820 -0.434 0.000 1.908 385 A HA -0.206 4.115 4.320 0.002 0.000 0.218 385 A C 2.288 179.922 177.584 0.084 0.000 1.181 385 A CA 2.081 53.929 52.037 -0.315 0.000 0.627 385 A CB -0.706 18.116 19.000 -0.296 0.000 0.818 385 A HN 0.432 nan 8.150 nan 0.000 0.445 386 I N -2.185 118.446 120.570 0.101 0.000 2.286 386 I HA -0.141 4.030 4.170 0.002 0.000 0.245 386 I C 2.347 178.592 176.117 0.212 0.000 1.104 386 I CA 1.247 62.650 61.300 0.172 0.000 1.397 386 I CB -0.458 37.633 38.000 0.153 0.000 1.072 386 I HN 0.384 nan 8.210 nan 0.000 0.417 387 F N 2.187 122.188 119.950 0.085 0.000 2.161 387 F HA -0.236 4.292 4.527 0.001 0.000 0.300 387 F C 2.251 178.120 175.800 0.116 0.000 1.089 387 F CA 1.530 59.597 58.000 0.111 0.000 1.282 387 F CB -0.179 38.892 39.000 0.118 0.000 1.010 387 F HN -0.102 nan 8.300 nan 0.000 0.485 388 I N 0.901 121.445 120.570 -0.043 0.000 2.226 388 I HA -0.217 3.954 4.170 0.002 0.000 0.245 388 I C 2.806 178.927 176.117 0.006 0.000 1.100 388 I CA 1.256 62.489 61.300 -0.113 0.000 1.374 388 I CB -2.156 35.844 38.000 0.000 0.000 1.057 388 I HN 0.228 nan 8.210 nan 0.000 0.413 389 A N 0.596 123.513 122.820 0.160 0.000 1.883 389 A HA -0.185 4.137 4.320 0.002 0.000 0.217 389 A C 2.571 180.194 177.584 0.064 0.000 1.186 389 A CA 2.169 54.299 52.037 0.156 0.000 0.624 389 A CB -1.134 17.972 19.000 0.176 0.000 0.822 389 A HN 0.238 nan 8.150 nan 0.000 0.444 390 V N 0.313 120.248 119.914 0.035 0.000 2.282 390 V HA -0.335 3.786 4.120 0.002 0.000 0.249 390 V C 2.442 178.512 176.094 -0.041 0.000 1.057 390 V CA 2.246 64.560 62.300 0.023 0.000 1.032 390 V CB -0.731 31.127 31.823 0.060 0.000 0.645 390 V HN 0.590 nan 8.190 nan 0.000 0.447 391 I N -0.560 119.904 120.570 -0.176 0.000 2.163 391 I HA -0.299 3.872 4.170 0.002 0.000 0.243 391 I C 2.313 178.411 176.117 -0.032 0.000 1.085 391 I CA 1.988 63.190 61.300 -0.163 0.000 1.347 391 I CB -0.353 37.473 38.000 -0.290 0.000 1.044 391 I HN 0.257 nan 8.210 nan 0.000 0.408 392 I N 0.266 120.839 120.570 0.006 0.000 2.163 392 I HA -0.269 3.902 4.170 0.002 0.000 0.243 392 I C 1.337 177.537 176.117 0.138 0.000 1.085 392 I CA 1.007 62.355 61.300 0.081 0.000 1.347 392 I CB -0.211 37.828 38.000 0.065 0.000 1.044 392 I HN 0.185 nan 8.210 nan 0.000 0.408 393 L N 1.551 122.848 121.223 0.124 0.000 2.922 393 L HA 0.113 4.454 4.340 0.002 0.000 0.244 393 L C 0.421 177.341 176.870 0.083 0.000 1.324 393 L CA 0.607 55.526 54.840 0.132 0.000 1.172 393 L CB -1.508 40.629 42.059 0.130 0.000 1.545 393 L HN 0.055 nan 8.230 nan 0.000 0.438 394 S N 0.309 116.051 115.700 0.071 0.000 2.422 394 S HA 0.264 4.735 4.470 0.002 0.000 0.283 394 S C 1.436 176.058 174.600 0.037 0.000 1.163 394 S CA -0.261 57.965 58.200 0.044 0.000 1.054 394 S CB 1.215 64.433 63.200 0.030 0.000 0.967 394 S HN 0.597 nan 8.310 nan 0.000 0.499 395 G N 1.959 110.775 108.800 0.028 0.000 2.956 395 G HA2 -0.049 3.912 3.960 0.002 0.000 0.207 395 G HA3 -0.049 3.912 3.960 0.002 0.000 0.207 395 G C 0.657 175.554 174.900 -0.004 0.000 1.162 395 G CA -0.051 45.059 45.100 0.016 0.000 0.796 395 G HN 0.790 nan 8.290 nan 0.000 0.527 396 D N -0.527 119.862 120.400 -0.018 0.000 2.462 396 D HA 0.132 4.773 4.640 0.002 0.000 0.221 396 D C 0.615 176.856 176.300 -0.098 0.000 1.173 396 D CA -0.638 53.334 54.000 -0.046 0.000 0.831 396 D CB 0.346 41.122 40.800 -0.041 0.000 1.001 396 D HN -0.127 nan 8.370 nan 0.000 0.499 397 R N 2.490 122.931 120.500 -0.099 0.000 2.590 397 R HA 0.248 4.589 4.340 0.002 0.000 0.274 397 R C -2.110 174.045 176.300 -0.241 0.000 1.061 397 R CA -1.262 54.704 56.100 -0.222 0.000 1.081 397 R CB -0.141 30.129 30.300 -0.050 0.000 0.984 397 R HN 0.148 nan 8.270 nan 0.000 0.448 398 P HA 0.088 nan 4.420 nan 0.000 0.271 398 P C 0.164 177.436 177.300 -0.047 0.000 1.216 398 P CA 0.257 63.219 63.100 -0.229 0.000 0.771 398 P CB 0.919 32.452 31.700 -0.278 0.000 0.864 399 G N 1.105 109.902 108.800 -0.006 0.000 2.157 399 G HA2 -0.214 3.747 3.960 0.002 0.000 0.248 399 G HA3 -0.214 3.747 3.960 0.002 0.000 0.248 399 G C -0.054 174.868 174.900 0.035 0.000 0.979 399 G CA -0.446 44.677 45.100 0.038 0.000 0.650 399 G HN 0.450 nan 8.290 nan 0.000 0.529 400 L N -0.038 121.196 121.223 0.018 0.000 2.467 400 L HA 0.441 4.782 4.340 0.002 0.000 0.270 400 L C 1.671 178.544 176.870 0.004 0.000 1.205 400 L CA -0.130 54.718 54.840 0.015 0.000 0.828 400 L CB 0.837 42.899 42.059 0.005 0.000 1.101 400 L HN 0.047 nan 8.230 nan 0.000 0.479 401 L N 1.893 123.115 121.223 -0.001 0.000 2.425 401 L HA 0.224 4.565 4.340 0.002 0.000 0.215 401 L C 0.410 177.275 176.870 -0.009 0.000 1.065 401 L CA 0.652 55.489 54.840 -0.005 0.000 0.842 401 L CB -0.597 41.457 42.059 -0.008 0.000 1.033 401 L HN 0.701 nan 8.230 nan 0.000 0.474 402 N N -0.829 117.863 118.700 -0.014 0.000 2.675 402 N HA 0.160 4.901 4.740 0.002 0.000 0.254 402 N C 0.559 176.062 175.510 -0.013 0.000 1.224 402 N CA 0.017 53.059 53.050 -0.014 0.000 0.777 402 N CB 0.848 39.324 38.487 -0.019 0.000 1.256 402 N HN -0.208 nan 8.380 nan 0.000 0.531 403 V N 2.627 122.537 119.914 -0.007 0.000 2.407 403 V HA -0.202 3.919 4.120 0.002 0.000 0.248 403 V C 2.451 178.546 176.094 0.002 0.000 1.055 403 V CA 1.684 63.983 62.300 -0.002 0.000 1.049 403 V CB -0.471 31.352 31.823 -0.001 0.000 0.662 403 V HN 0.639 nan 8.190 nan 0.000 0.455 404 K N 1.009 121.409 120.400 0.001 0.000 2.001 404 K HA -0.236 4.085 4.320 0.002 0.000 0.223 404 K C 0.032 176.636 176.600 0.007 0.000 1.055 404 K CA 2.612 58.902 56.287 0.004 0.000 0.965 404 K CB -1.419 31.082 32.500 0.002 0.000 0.730 404 K HN 0.427 nan 8.250 nan 0.000 0.449 405 P HA -0.190 nan 4.420 nan 0.000 0.217 405 P C 1.585 178.892 177.300 0.011 0.000 1.148 405 P CA 1.631 64.733 63.100 0.002 0.000 0.828 405 P CB -0.169 31.524 31.700 -0.012 0.000 0.783 406 I N 0.385 120.960 120.570 0.009 0.000 2.142 406 I HA -0.214 3.957 4.170 0.002 0.000 0.240 406 I C 2.590 178.731 176.117 0.040 0.000 1.078 406 I CA 1.645 62.960 61.300 0.025 0.000 1.343 406 I CB -0.818 37.194 38.000 0.020 0.000 1.046 406 I HN -0.032 nan 8.210 nan 0.000 0.405 407 E N 0.720 120.939 120.200 0.032 0.000 2.153 407 E HA -0.218 4.133 4.350 0.002 0.000 0.194 407 E C 1.661 178.286 176.600 0.041 0.000 0.988 407 E CA 1.126 57.549 56.400 0.038 0.000 0.811 407 E CB -0.100 29.618 29.700 0.030 0.000 0.746 407 E HN 0.471 nan 8.360 nan 0.000 0.466 408 D N 0.775 121.195 120.400 0.034 0.000 2.117 408 D HA -0.132 4.509 4.640 0.002 0.000 0.197 408 D C 1.993 178.319 176.300 0.043 0.000 0.987 408 D CA 0.891 54.911 54.000 0.033 0.000 0.829 408 D CB -0.125 40.689 40.800 0.024 0.000 0.961 408 D HN 0.225 nan 8.370 nan 0.000 0.460 409 I N 0.606 121.205 120.570 0.049 0.000 2.252 409 I HA -0.236 3.935 4.170 0.002 0.000 0.245 409 I C 2.613 178.775 176.117 0.075 0.000 1.102 409 I CA 0.833 62.171 61.300 0.063 0.000 1.385 409 I CB -0.290 37.757 38.000 0.079 0.000 1.064 409 I HN -0.022 nan 8.210 nan 0.000 0.414 410 Q N 0.895 120.741 119.800 0.077 0.000 2.135 410 Q HA -0.279 4.062 4.340 0.002 0.000 0.204 410 Q C 1.629 177.683 176.000 0.091 0.000 0.981 410 Q CA 2.087 57.941 55.803 0.086 0.000 0.856 410 Q CB 0.016 28.801 28.738 0.079 0.000 0.902 410 Q HN 0.457 nan 8.270 nan 0.000 0.425 411 D N -0.201 120.244 120.400 0.076 0.000 2.123 411 D HA -0.147 4.494 4.640 0.002 0.000 0.196 411 D C 1.380 177.721 176.300 0.069 0.000 0.992 411 D CA 1.509 55.553 54.000 0.074 0.000 0.833 411 D CB -0.179 40.654 40.800 0.056 0.000 0.954 411 D HN 0.393 nan 8.370 nan 0.000 0.455 412 N N -0.265 118.471 118.700 0.060 0.000 2.188 412 N HA -0.073 4.668 4.740 0.002 0.000 0.184 412 N C 1.789 177.339 175.510 0.066 0.000 1.018 412 N CA 0.373 53.454 53.050 0.052 0.000 0.858 412 N CB 0.008 38.523 38.487 0.047 0.000 0.989 412 N HN 0.133 nan 8.380 nan 0.000 0.426 413 L N 0.909 122.184 121.223 0.086 0.000 2.027 413 L HA -0.128 4.213 4.340 0.002 0.000 0.206 413 L C 2.210 179.159 176.870 0.131 0.000 1.074 413 L CA 0.977 55.882 54.840 0.109 0.000 0.745 413 L CB -0.383 41.746 42.059 0.117 0.000 0.898 413 L HN 0.202 nan 8.230 nan 0.000 0.433 414 L N -0.860 120.452 121.223 0.149 0.000 2.083 414 L HA -0.241 4.100 4.340 0.002 0.000 0.209 414 L C 2.642 179.560 176.870 0.079 0.000 1.083 414 L CA 1.167 56.140 54.840 0.221 0.000 0.752 414 L CB -0.380 41.842 42.059 0.271 0.000 0.899 414 L HN 0.323 nan 8.230 nan 0.000 0.433 415 Q N -0.545 119.273 119.800 0.031 0.000 2.084 415 Q HA -0.196 4.145 4.340 0.002 0.000 0.202 415 Q C 2.384 178.350 176.000 -0.056 0.000 0.978 415 Q CA 1.753 57.531 55.803 -0.042 0.000 0.844 415 Q CB -0.175 28.556 28.738 -0.010 0.000 0.898 415 Q HN 0.569 nan 8.270 nan 0.000 0.426 416 A N 0.204 123.026 122.820 0.004 0.000 1.968 416 A HA -0.136 4.185 4.320 0.002 0.000 0.217 416 A C 1.927 179.517 177.584 0.011 0.000 1.169 416 A CA 0.888 52.933 52.037 0.014 0.000 0.638 416 A CB -0.454 18.580 19.000 0.055 0.000 0.812 416 A HN 0.380 nan 8.150 nan 0.000 0.446 417 L N -0.022 121.229 121.223 0.047 0.000 2.093 417 L HA -0.074 4.267 4.340 0.002 0.000 0.208 417 L C 2.173 179.019 176.870 -0.040 0.000 1.085 417 L CA 2.472 57.371 54.840 0.098 0.000 0.755 417 L CB -0.455 41.776 42.059 0.288 0.000 0.904 417 L HN 0.591 nan 8.230 nan 0.000 0.435 418 E N -0.848 119.144 120.200 -0.346 0.000 2.047 418 E HA -0.243 4.108 4.350 0.002 0.000 0.191 418 E C 2.168 178.604 176.600 -0.275 0.000 0.987 418 E CA 1.264 57.264 56.400 -0.666 0.000 0.799 418 E CB -0.211 28.844 29.700 -1.074 0.000 0.752 418 E HN 0.410 nan 8.360 nan 0.000 0.449 419 L N 1.292 122.407 121.223 -0.180 0.000 2.083 419 L HA -0.196 4.145 4.340 0.002 0.000 0.209 419 L C 2.412 179.250 176.870 -0.053 0.000 1.083 419 L CA 1.933 56.715 54.840 -0.097 0.000 0.752 419 L CB -0.592 41.426 42.059 -0.067 0.000 0.899 419 L HN 0.180 nan 8.230 nan 0.000 0.433 420 Q N -0.404 119.377 119.800 -0.033 0.000 2.050 420 Q HA -0.178 4.163 4.340 0.002 0.000 0.202 420 Q C 2.074 178.091 176.000 0.029 0.000 0.980 420 Q CA 2.152 57.952 55.803 -0.005 0.000 0.840 420 Q CB -0.495 28.252 28.738 0.014 0.000 0.898 420 Q HN 0.607 nan 8.270 nan 0.000 0.424 421 L N -0.040 121.215 121.223 0.053 0.000 2.093 421 L HA -0.152 4.189 4.340 0.002 0.000 0.208 421 L C 2.301 179.230 176.870 0.099 0.000 1.085 421 L CA 1.101 56.020 54.840 0.132 0.000 0.755 421 L CB -0.541 41.575 42.059 0.095 0.000 0.904 421 L HN 0.165 nan 8.230 nan 0.000 0.435 422 K N 0.523 120.934 120.400 0.019 0.000 2.057 422 K HA -0.095 4.226 4.320 0.002 0.000 0.207 422 K C 2.075 178.674 176.600 -0.003 0.000 1.049 422 K CA 1.291 57.581 56.287 0.005 0.000 0.931 422 K CB -0.511 31.972 32.500 -0.029 0.000 0.714 422 K HN 0.318 nan 8.250 nan 0.000 0.440 423 L N 0.619 121.830 121.223 -0.019 0.000 2.095 423 L HA -0.089 4.252 4.340 0.002 0.000 0.204 423 L C 2.100 178.924 176.870 -0.077 0.000 1.080 423 L CA 1.018 55.834 54.840 -0.040 0.000 0.759 423 L CB -0.410 41.624 42.059 -0.042 0.000 0.914 423 L HN 0.135 nan 8.230 nan 0.000 0.439 424 N N -1.208 117.428 118.700 -0.107 0.000 2.446 424 N HA -0.091 4.650 4.740 0.002 0.000 0.179 424 N C 0.268 175.454 175.510 -0.540 0.000 1.054 424 N CA 0.682 53.556 53.050 -0.293 0.000 0.905 424 N CB 0.310 38.614 38.487 -0.306 0.000 0.973 424 N HN 0.284 nan 8.380 nan 0.000 0.448 425 H N -1.095 117.945 119.070 -0.050 0.000 2.597 425 H HA 0.191 4.748 4.556 0.002 0.000 0.225 425 H C -1.876 173.430 175.328 -0.036 0.000 1.422 425 H CA -1.056 54.964 56.048 -0.048 0.000 1.335 425 H CB 1.292 31.021 29.762 -0.055 0.000 1.783 425 H HN 0.253 nan 8.280 nan 0.000 0.513 426 P HA -0.176 nan 4.420 nan 0.000 0.216 426 P C 1.190 178.503 177.300 0.022 0.000 1.150 426 P CA 1.195 64.305 63.100 0.017 0.000 0.837 426 P CB 0.603 32.298 31.700 -0.008 0.000 0.786 427 E N 0.152 120.366 120.200 0.023 0.000 2.150 427 E HA -0.032 4.319 4.350 0.002 0.000 0.193 427 E C 0.553 177.162 176.600 0.016 0.000 0.985 427 E CA 0.610 57.019 56.400 0.015 0.000 0.814 427 E CB -0.269 29.436 29.700 0.010 0.000 0.752 427 E HN 0.211 nan 8.360 nan 0.000 0.466 428 S N 1.834 117.550 115.700 0.027 0.000 2.700 428 S HA 0.023 4.494 4.470 0.002 0.000 0.321 428 S C 1.328 175.932 174.600 0.007 0.000 1.161 428 S CA -0.207 57.994 58.200 0.001 0.000 1.078 428 S CB 0.681 63.863 63.200 -0.030 0.000 1.302 428 S HN 0.259 nan 8.310 nan 0.000 0.540 429 S N 3.124 118.827 115.700 0.005 0.000 2.368 429 S HA -0.203 4.268 4.470 0.002 0.000 0.226 429 S C 1.001 175.617 174.600 0.028 0.000 1.044 429 S CA 1.064 59.273 58.200 0.014 0.000 1.062 429 S CB -0.172 63.034 63.200 0.009 0.000 0.931 429 S HN 0.660 nan 8.310 nan 0.000 0.440 430 Q N 0.074 119.886 119.800 0.021 0.000 2.217 430 Q HA 0.428 4.769 4.340 0.002 0.000 0.340 430 Q C 0.985 177.003 176.000 0.030 0.000 0.893 430 Q CA -0.177 55.654 55.803 0.046 0.000 1.142 430 Q CB 0.624 29.382 28.738 0.033 0.000 1.288 430 Q HN 0.474 nan 8.270 nan 0.000 0.426 431 L N -0.047 121.182 121.223 0.010 0.000 2.043 431 L HA -0.217 4.124 4.340 0.002 0.000 0.212 431 L C 2.010 178.878 176.870 -0.004 0.000 1.075 431 L CA 1.515 56.322 54.840 -0.055 0.000 0.752 431 L CB -0.260 41.727 42.059 -0.119 0.000 0.891 431 L HN 0.294 nan 8.230 nan 0.000 0.432 432 F N 0.721 120.629 119.950 -0.070 0.000 2.063 432 F HA -0.326 4.201 4.527 0.001 0.000 0.298 432 F C 2.380 178.169 175.800 -0.017 0.000 1.109 432 F CA 1.734 59.713 58.000 -0.035 0.000 1.212 432 F CB -0.673 38.324 39.000 -0.005 0.000 0.973 432 F HN 0.105 nan 8.300 nan 0.000 0.480 433 A N -0.276 122.470 122.820 -0.123 0.000 1.898 433 A HA -0.175 4.146 4.320 0.002 0.000 0.216 433 A C 2.168 179.663 177.584 -0.149 0.000 1.181 433 A CA 1.796 53.717 52.037 -0.193 0.000 0.620 433 A CB -0.677 18.292 19.000 -0.052 0.000 0.819 433 A HN 0.370 nan 8.150 nan 0.000 0.442 434 K N -0.616 119.722 120.400 -0.102 0.000 2.103 434 K HA -0.096 4.225 4.320 0.002 0.000 0.207 434 K C 1.780 178.312 176.600 -0.114 0.000 1.048 434 K CA 1.271 57.501 56.287 -0.095 0.000 0.930 434 K CB -0.442 31.997 32.500 -0.103 0.000 0.716 434 K HN 0.414 nan 8.250 nan 0.000 0.444 435 L N 0.437 121.559 121.223 -0.168 0.000 2.093 435 L HA -0.055 4.286 4.340 0.002 0.000 0.208 435 L C 1.555 178.371 176.870 -0.091 0.000 1.085 435 L CA 1.535 56.253 54.840 -0.203 0.000 0.755 435 L CB -0.160 41.732 42.059 -0.278 0.000 0.904 435 L HN 0.142 nan 8.230 nan 0.000 0.435 436 L N -1.215 119.923 121.223 -0.142 0.000 2.217 436 L HA -0.130 4.211 4.340 0.002 0.000 0.211 436 L C 2.441 179.311 176.870 -0.001 0.000 1.107 436 L CA 0.775 55.572 54.840 -0.072 0.000 0.783 436 L CB -0.501 41.403 42.059 -0.258 0.000 0.919 436 L HN 0.367 nan 8.230 nan 0.000 0.442 437 Q N -0.177 119.610 119.800 -0.021 0.000 2.297 437 Q HA -0.162 4.179 4.340 0.002 0.000 0.204 437 Q C 1.870 177.916 176.000 0.076 0.000 0.962 437 Q CA 0.787 56.599 55.803 0.015 0.000 0.879 437 Q CB 0.107 28.843 28.738 -0.003 0.000 0.947 437 Q HN 0.190 nan 8.270 nan 0.000 0.462 438 K N 0.493 120.966 120.400 0.122 0.000 2.365 438 K HA 0.003 4.324 4.320 0.002 0.000 0.199 438 K C 1.595 178.347 176.600 0.253 0.000 1.045 438 K CA 0.858 57.290 56.287 0.242 0.000 0.962 438 K CB 0.078 32.785 32.500 0.345 0.000 0.759 438 K HN 0.188 nan 8.250 nan 0.000 0.469 439 M N -0.112 119.618 119.600 0.217 0.000 2.374 439 M HA -0.138 4.343 4.480 0.002 0.000 0.264 439 M C 1.886 178.234 176.300 0.079 0.000 1.067 439 M CA 1.685 57.090 55.300 0.174 0.000 1.103 439 M CB -0.419 32.275 32.600 0.156 0.000 1.402 439 M HN 0.280 nan 8.290 nan 0.000 0.444 440 T N -2.090 112.506 114.554 0.070 0.000 2.770 440 T HA -0.093 4.258 4.350 0.002 0.000 0.258 440 T C 1.207 175.919 174.700 0.019 0.000 1.039 440 T CA 1.492 63.613 62.100 0.035 0.000 1.143 440 T CB -0.479 68.408 68.868 0.031 0.000 0.866 440 T HN 0.221 nan 8.240 nan 0.000 0.428 441 D N 1.497 121.929 120.400 0.054 0.000 2.158 441 D HA -0.060 4.581 4.640 0.002 0.000 0.197 441 D C 1.888 178.117 176.300 -0.119 0.000 0.995 441 D CA 0.659 54.685 54.000 0.044 0.000 0.846 441 D CB -0.525 40.400 40.800 0.209 0.000 0.941 441 D HN 0.235 nan 8.370 nan 0.000 0.456 442 L N 0.179 121.302 121.223 -0.167 0.000 2.005 442 L HA -0.040 4.301 4.340 0.002 0.000 0.207 442 L C 2.187 178.960 176.870 -0.162 0.000 1.072 442 L CA 1.590 56.234 54.840 -0.326 0.000 0.744 442 L CB -0.356 41.584 42.059 -0.199 0.000 0.895 442 L HN -0.192 nan 8.230 nan 0.000 0.433 443 R N -1.022 119.437 120.500 -0.069 0.000 2.096 443 R HA -0.168 4.173 4.340 0.002 0.000 0.235 443 R C 2.327 178.603 176.300 -0.040 0.000 1.127 443 R CA 1.372 57.453 56.100 -0.033 0.000 0.968 443 R CB -0.362 29.929 30.300 -0.014 0.000 0.861 443 R HN 0.459 nan 8.270 nan 0.000 0.440 444 Q N -0.200 119.569 119.800 -0.052 0.000 2.167 444 Q HA -0.066 4.275 4.340 0.002 0.000 0.202 444 Q C 1.945 177.904 176.000 -0.068 0.000 0.970 444 Q CA 1.135 56.912 55.803 -0.044 0.000 0.855 444 Q CB 0.011 28.731 28.738 -0.030 0.000 0.911 444 Q HN 0.393 nan 8.270 nan 0.000 0.438 445 I N -0.498 119.991 120.570 -0.135 0.000 2.617 445 I HA -0.185 3.986 4.170 0.002 0.000 0.256 445 I C 1.474 177.516 176.117 -0.124 0.000 1.167 445 I CA 0.488 61.669 61.300 -0.198 0.000 1.469 445 I CB 0.302 38.052 38.000 -0.417 0.000 1.098 445 I HN 0.060 nan 8.210 nan 0.000 0.436 446 V N 0.572 120.466 119.914 -0.034 0.000 2.535 446 V HA -0.193 3.929 4.120 0.002 0.000 0.246 446 V C 2.489 178.614 176.094 0.052 0.000 1.045 446 V CA 2.057 64.408 62.300 0.085 0.000 1.058 446 V CB -0.965 30.912 31.823 0.090 0.000 0.689 446 V HN 0.554 nan 8.190 nan 0.000 0.461 447 T N -1.536 113.026 114.554 0.014 0.000 2.915 447 T HA -0.185 4.166 4.350 0.002 0.000 0.269 447 T C 1.666 176.374 174.700 0.014 0.000 1.071 447 T CA 1.484 63.589 62.100 0.008 0.000 1.132 447 T CB -0.116 68.750 68.868 -0.002 0.000 0.878 447 T HN 0.558 nan 8.240 nan 0.000 0.479 448 E N 0.192 120.402 120.200 0.017 0.000 2.170 448 E HA -0.124 4.227 4.350 0.002 0.000 0.191 448 E C 2.098 178.731 176.600 0.054 0.000 0.981 448 E CA 0.419 56.830 56.400 0.018 0.000 0.830 448 E CB -0.050 29.647 29.700 -0.004 0.000 0.775 448 E HN 0.717 nan 8.360 nan 0.000 0.470 449 H N -0.412 118.654 119.070 -0.007 0.000 2.333 449 H HA -0.038 4.519 4.556 0.002 0.000 0.302 449 H C 1.881 177.252 175.328 0.072 0.000 1.075 449 H CA 1.759 57.843 56.048 0.059 0.000 1.348 449 H CB -0.108 29.723 29.762 0.115 0.000 1.393 449 H HN -0.007 nan 8.280 nan 0.000 0.509 450 V N 0.896 120.836 119.914 0.043 0.000 2.287 450 V HA -0.304 3.817 4.120 0.002 0.000 0.248 450 V C 2.173 178.233 176.094 -0.057 0.000 1.053 450 V CA 2.312 64.594 62.300 -0.032 0.000 1.027 450 V CB -0.588 31.219 31.823 -0.026 0.000 0.646 450 V HN 0.554 nan 8.190 nan 0.000 0.447 451 Q N -0.861 118.917 119.800 -0.036 0.000 2.437 451 Q HA -0.106 4.235 4.340 0.002 0.000 0.210 451 Q C 2.142 178.106 176.000 -0.060 0.000 0.972 451 Q CA 1.077 56.856 55.803 -0.039 0.000 0.903 451 Q CB -0.107 28.617 28.738 -0.022 0.000 0.967 451 Q HN 0.625 nan 8.270 nan 0.000 0.486 452 L N -0.219 120.954 121.223 -0.083 0.000 2.249 452 L HA -0.027 4.314 4.340 0.002 0.000 0.207 452 L C 1.678 178.462 176.870 -0.143 0.000 1.090 452 L CA 0.478 55.259 54.840 -0.098 0.000 0.802 452 L CB 0.191 42.213 42.059 -0.061 0.000 0.947 452 L HN 0.203 nan 8.230 nan 0.000 0.453 453 L N -0.723 120.407 121.223 -0.155 0.000 2.376 453 L HA -0.132 4.209 4.340 0.002 0.000 0.219 453 L C 2.392 179.199 176.870 -0.106 0.000 1.133 453 L CA 0.656 55.423 54.840 -0.122 0.000 0.816 453 L CB -0.426 41.594 42.059 -0.064 0.000 0.933 453 L HN 0.384 nan 8.230 nan 0.000 0.449 454 Q N -0.211 119.536 119.800 -0.089 0.000 1.965 454 Q HA -0.158 4.183 4.340 0.002 0.000 0.200 454 Q C 2.383 178.328 176.000 -0.092 0.000 0.981 454 Q CA 1.550 57.311 55.803 -0.070 0.000 0.834 454 Q CB -0.266 28.441 28.738 -0.052 0.000 0.900 454 Q HN 0.285 nan 8.270 nan 0.000 0.426 455 V N 1.816 121.668 119.914 -0.103 0.000 2.439 455 V HA -0.291 3.830 4.120 0.002 0.000 0.253 455 V C 2.285 178.279 176.094 -0.167 0.000 1.074 455 V CA 1.998 64.228 62.300 -0.117 0.000 1.076 455 V CB -0.920 30.835 31.823 -0.113 0.000 0.664 455 V HN 0.463 nan 8.190 nan 0.000 0.461 456 I N -2.565 117.863 120.570 -0.235 0.000 2.406 456 I HA -0.031 4.140 4.170 0.002 0.000 0.249 456 I C 2.251 178.247 176.117 -0.202 0.000 1.122 456 I CA 1.505 62.613 61.300 -0.320 0.000 1.431 456 I CB -0.665 37.002 38.000 -0.554 0.000 1.087 456 I HN -0.052 nan 8.210 nan 0.000 0.424 457 K N 2.423 122.735 120.400 -0.147 0.000 2.057 457 K HA -0.086 4.235 4.320 0.002 0.000 0.206 457 K C 1.201 177.759 176.600 -0.069 0.000 1.050 457 K CA 1.594 57.828 56.287 -0.090 0.000 0.935 457 K CB -0.534 31.930 32.500 -0.060 0.000 0.715 457 K HN 0.633 nan 8.250 nan 0.000 0.439 458 K N 0.836 121.194 120.400 -0.070 0.000 3.006 458 K HA 0.119 4.440 4.320 0.002 0.000 0.265 458 K C 0.016 176.581 176.600 -0.058 0.000 1.279 458 K CA 0.274 56.529 56.287 -0.053 0.000 1.229 458 K CB 0.257 32.730 32.500 -0.045 0.000 1.555 458 K HN -0.160 nan 8.250 nan 0.000 0.300 459 T N -1.663 112.855 114.554 -0.060 0.000 5.331 459 T HA -0.022 4.329 4.350 0.002 0.000 0.323 459 T C -0.079 174.591 174.700 -0.051 0.000 0.977 459 T CA 0.562 62.629 62.100 -0.053 0.000 0.405 459 T CB -0.495 68.334 68.868 -0.066 0.000 0.546 459 T HN 0.672 nan 8.240 nan 0.000 0.299 467 P HA -0.180 nan 4.420 nan 0.000 0.217 467 P C 1.670 179.093 177.300 0.205 0.000 1.162 467 P CA 1.207 64.375 63.100 0.113 0.000 0.901 467 P CB 0.392 32.077 31.700 -0.024 0.000 0.793 468 L N -2.005 119.442 121.223 0.372 0.000 2.156 468 L HA -0.062 4.279 4.340 0.002 0.000 0.208 468 L C 2.428 179.271 176.870 -0.045 0.000 1.095 468 L CA 1.360 56.268 54.840 0.114 0.000 0.770 468 L CB -1.248 40.856 42.059 0.075 0.000 0.914 468 L HN -0.032 nan 8.230 nan 0.000 0.439 469 L N -1.139 120.050 121.223 -0.057 0.000 2.027 469 L HA -0.243 4.098 4.340 0.002 0.000 0.206 469 L C 2.622 179.419 176.870 -0.123 0.000 1.074 469 L CA 1.237 55.962 54.840 -0.192 0.000 0.745 469 L CB -0.256 41.745 42.059 -0.097 0.000 0.898 469 L HN 0.398 nan 8.230 nan 0.000 0.433 470 Q N -0.335 119.493 119.800 0.046 0.000 2.152 470 Q HA -0.267 4.074 4.340 0.002 0.000 0.206 470 Q C 1.948 177.973 176.000 0.042 0.000 0.985 470 Q CA 1.627 57.480 55.803 0.083 0.000 0.863 470 Q CB 0.144 28.934 28.738 0.086 0.000 0.904 470 Q HN 0.421 nan 8.270 nan 0.000 0.422 471 E N 0.235 120.434 120.200 -0.001 0.000 2.107 471 E HA -0.103 4.248 4.350 0.002 0.000 0.191 471 E C 2.003 178.569 176.600 -0.056 0.000 0.982 471 E CA 0.676 57.068 56.400 -0.014 0.000 0.809 471 E CB -0.125 29.567 29.700 -0.013 0.000 0.756 471 E HN 0.490 nan 8.360 nan 0.000 0.459 472 I N 0.082 120.548 120.570 -0.173 0.000 2.286 472 I HA -0.256 3.915 4.170 0.002 0.000 0.248 472 I C 1.115 177.155 176.117 -0.128 0.000 1.115 472 I CA 1.072 62.218 61.300 -0.258 0.000 1.392 472 I CB -0.132 37.547 38.000 -0.536 0.000 1.065 472 I HN 0.065 nan 8.210 nan 0.000 0.418 473 Y N 0.983 121.302 120.300 0.033 0.000 2.571 473 Y HA 0.109 4.660 4.550 0.002 0.000 0.275 473 Y C 1.932 177.865 175.900 0.055 0.000 1.179 473 Y CA -0.874 57.255 58.100 0.048 0.000 1.242 473 Y CB -0.905 37.604 38.460 0.082 0.000 1.126 473 Y HN 0.187 nan 8.280 nan 0.000 0.524 474 K N -0.564 119.931 120.400 0.158 0.000 2.286 474 K HA -0.142 4.179 4.320 0.002 0.000 0.203 474 K C -0.328 176.338 176.600 0.109 0.000 1.045 474 K CA 1.536 57.891 56.287 0.113 0.000 0.935 474 K CB 0.043 32.582 32.500 0.065 0.000 0.737 474 K HN 0.122 nan 8.250 nan 0.000 0.460 475 D N 0.000 120.469 120.400 0.115 0.000 6.856 475 D HA 0.000 4.641 4.640 0.002 0.000 0.175 475 D CA 0.000 54.065 54.000 0.109 0.000 0.868 475 D CB 0.000 40.884 40.800 0.140 0.000 0.688 475 D HN 0.000 nan 8.370 nan 0.000 0.683