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 2g0h_1_B DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKTTDKSP FVIYDMNSLM DATA SEQUENCE MGEDKIKFKH ITPLQEQSKE VAIRIFQGCQ FRSVEAVQEI TEYAKSIPGF DATA SEQUENCE VNLDLNDQVT LLKYGVHEII YTMLASLMNK DGVLISEGQG FMTREFLKSL DATA SEQUENCE RKPFGDFMEP KFEFAVKFNA LELDDSDLAI FIAVIILSGD RPGLLNVKPI DATA SEQUENCE EDIQDNLLQA LELQLKLNHP ESSQLFAKLL QKMTDLRQIV TEHVQLLQVI DATA SEQUENCE KKTETDMSLH PLLQEIYKDL 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 0.000 176.595 176.600 -0.009 0.000 1.382 207 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 207 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 208 S N 2.026 117.719 115.700 -0.012 0.000 2.400 208 S HA -0.204 4.266 4.470 0.000 0.000 0.232 208 S C 1.702 176.294 174.600 -0.013 0.000 1.025 208 S CA 2.119 60.309 58.200 -0.016 0.000 0.993 208 S CB 0.076 63.264 63.200 -0.020 0.000 0.808 208 S HN 0.539 nan 8.310 nan 0.000 0.478 209 A N 1.500 124.314 122.820 -0.010 0.000 1.902 209 A HA -0.093 4.227 4.320 0.000 0.000 0.217 209 A C 1.929 179.512 177.584 -0.002 0.000 1.181 209 A CA 1.822 53.855 52.037 -0.006 0.000 0.623 209 A CB -0.907 18.090 19.000 -0.005 0.000 0.818 209 A HN 0.595 nan 8.150 nan 0.000 0.443 210 D N 0.109 120.508 120.400 -0.002 0.000 2.144 210 D HA -0.095 4.545 4.640 0.000 0.000 0.199 210 D C 1.889 178.191 176.300 0.004 0.000 0.984 210 D CA 0.915 54.915 54.000 -0.000 0.000 0.834 210 D CB -0.355 40.443 40.800 -0.003 0.000 0.955 210 D HN 0.468 nan 8.370 nan 0.000 0.465 211 L N 0.378 121.602 121.223 0.001 0.000 2.131 211 L HA -0.117 4.223 4.340 0.000 0.000 0.210 211 L C 2.439 179.316 176.870 0.013 0.000 1.092 211 L CA 0.848 55.691 54.840 0.005 0.000 0.759 211 L CB -0.156 41.898 42.059 -0.008 0.000 0.903 211 L HN -0.079 nan 8.230 nan 0.000 0.435 212 R N 0.133 120.637 120.500 0.006 0.000 2.075 212 R HA 0.042 4.382 4.340 0.000 0.000 0.226 212 R C 2.361 178.677 176.300 0.026 0.000 1.114 212 R CA 1.261 57.364 56.100 0.006 0.000 0.972 212 R CB -1.053 29.242 30.300 -0.008 0.000 0.869 212 R HN 0.292 nan 8.270 nan 0.000 0.437 213 A N 1.648 124.484 122.820 0.027 0.000 1.892 213 A HA -0.185 4.135 4.320 0.000 0.000 0.218 213 A C 2.189 179.818 177.584 0.076 0.000 1.188 213 A CA 1.507 53.571 52.037 0.045 0.000 0.631 213 A CB -0.652 18.363 19.000 0.025 0.000 0.822 213 A HN 0.217 nan 8.150 nan 0.000 0.447 214 L N -0.295 120.964 121.223 0.059 0.000 2.017 214 L HA -0.052 4.289 4.340 0.000 0.000 0.208 214 L C 2.712 179.669 176.870 0.145 0.000 1.073 214 L CA 2.250 57.142 54.840 0.087 0.000 0.745 214 L CB -0.973 41.117 42.059 0.050 0.000 0.894 214 L HN 0.363 nan 8.230 nan 0.000 0.432 215 A N -0.605 122.279 122.820 0.106 0.000 1.917 215 A HA -0.271 4.050 4.320 0.000 0.000 0.219 215 A C 2.464 180.137 177.584 0.149 0.000 1.182 215 A CA 2.112 54.217 52.037 0.113 0.000 0.633 215 A CB -0.676 18.357 19.000 0.055 0.000 0.819 215 A HN 0.454 nan 8.150 nan 0.000 0.448 216 K N -0.907 119.571 120.400 0.130 0.000 2.025 216 K HA -0.207 4.113 4.320 0.000 0.000 0.207 216 K C 1.984 178.713 176.600 0.216 0.000 1.049 216 K CA 1.977 58.350 56.287 0.144 0.000 0.933 216 K CB -0.518 32.038 32.500 0.093 0.000 0.714 216 K HN 0.706 nan 8.250 nan 0.000 0.438 217 H N 0.692 119.828 119.070 0.110 0.000 2.353 217 H HA -0.076 4.481 4.556 0.002 0.000 0.298 217 H C 2.043 177.458 175.328 0.145 0.000 1.103 217 H CA 2.116 58.228 56.048 0.106 0.000 1.293 217 H CB -0.106 29.695 29.762 0.066 0.000 1.372 217 H HN 0.123 nan 8.280 nan 0.000 0.501 218 L N -0.934 120.432 121.223 0.238 0.000 2.156 218 L HA -0.132 4.208 4.340 0.000 0.000 0.208 218 L C 2.144 179.202 176.870 0.313 0.000 1.095 218 L CA 1.058 56.054 54.840 0.259 0.000 0.770 218 L CB -0.470 41.776 42.059 0.311 0.000 0.914 218 L HN 0.358 nan 8.230 nan 0.000 0.439 219 Y N 1.080 121.454 120.300 0.122 0.000 2.200 219 Y HA -0.266 4.286 4.550 0.004 0.000 0.290 219 Y C 2.242 178.231 175.900 0.147 0.000 1.137 219 Y CA 1.718 59.867 58.100 0.082 0.000 1.163 219 Y CB -0.077 38.395 38.460 0.019 0.000 0.988 219 Y HN 0.204 nan 8.280 nan 0.000 0.518 220 D N -0.587 119.885 120.400 0.120 0.000 2.117 220 D HA -0.144 4.496 4.640 0.000 0.000 0.198 220 D C 2.305 178.582 176.300 -0.037 0.000 0.982 220 D CA 1.677 55.685 54.000 0.012 0.000 0.828 220 D CB -0.320 40.508 40.800 0.047 0.000 0.967 220 D HN 0.359 nan 8.370 nan 0.000 0.464 221 S N 0.133 115.813 115.700 -0.033 0.000 2.399 221 S HA -0.190 4.280 4.470 0.000 0.000 0.231 221 S C 1.869 176.557 174.600 0.147 0.000 1.022 221 S CA 0.607 58.809 58.200 0.004 0.000 0.983 221 S CB -0.454 62.708 63.200 -0.062 0.000 0.803 221 S HN 0.366 nan 8.310 nan 0.000 0.480 222 Y N 2.048 122.408 120.300 0.099 0.000 2.242 222 Y HA -0.078 4.475 4.550 0.005 0.000 0.291 222 Y C 1.916 177.763 175.900 -0.088 0.000 1.137 222 Y CA 0.945 59.041 58.100 -0.007 0.000 1.181 222 Y CB -0.313 38.117 38.460 -0.051 0.000 0.989 222 Y HN 0.080 nan 8.280 nan 0.000 0.527 223 I N 1.036 121.611 120.570 0.007 0.000 2.226 223 I HA -0.285 3.886 4.170 0.000 0.000 0.245 223 I C 2.060 178.106 176.117 -0.118 0.000 1.100 223 I CA 1.573 62.813 61.300 -0.100 0.000 1.374 223 I CB -1.053 36.826 38.000 -0.201 0.000 1.057 223 I HN 0.317 nan 8.210 nan 0.000 0.413 224 K N -0.245 120.078 120.400 -0.129 0.000 2.116 224 K HA 0.007 4.327 4.320 0.000 0.000 0.203 224 K C 2.153 178.607 176.600 -0.243 0.000 1.052 224 K CA 1.192 57.393 56.287 -0.144 0.000 0.952 224 K CB -0.099 32.333 32.500 -0.114 0.000 0.729 224 K HN 0.128 nan 8.250 nan 0.000 0.446 225 S N 0.394 115.847 115.700 -0.410 0.000 2.446 225 S HA 0.061 4.532 4.470 0.000 0.000 0.225 225 S C 0.051 174.119 174.600 -0.886 0.000 1.016 225 S CA 0.637 58.395 58.200 -0.736 0.000 0.943 225 S CB 0.087 62.642 63.200 -1.076 0.000 0.786 225 S HN 0.098 nan 8.310 nan 0.000 0.508 226 F N 1.755 121.516 119.950 -0.315 0.000 2.443 226 F HA 0.391 4.918 4.527 -0.000 0.000 0.369 226 F C -1.798 173.858 175.800 -0.240 0.000 1.090 226 F CA -2.705 55.084 58.000 -0.351 0.000 1.129 226 F CB 1.069 39.693 39.000 -0.626 0.000 1.367 226 F HN -0.080 nan 8.300 nan 0.000 0.465 227 P HA -0.165 nan 4.420 nan 0.000 0.215 227 P C 0.561 177.869 177.300 0.014 0.000 1.153 227 P CA 0.958 64.050 63.100 -0.014 0.000 0.853 227 P CB 0.714 32.404 31.700 -0.016 0.000 0.788 228 L N 2.084 123.320 121.223 0.022 0.000 2.302 228 L HA 0.251 4.591 4.340 0.000 0.000 0.285 228 L C 0.335 177.220 176.870 0.026 0.000 1.090 228 L CA -0.436 54.421 54.840 0.029 0.000 0.866 228 L CB -0.393 41.683 42.059 0.029 0.000 1.244 228 L HN -0.022 nan 8.230 nan 0.000 0.435 229 T N 0.261 114.848 114.554 0.056 0.000 2.881 229 T HA 0.260 4.610 4.350 0.000 0.000 0.278 229 T C 1.090 175.856 174.700 0.110 0.000 0.982 229 T CA -0.417 61.747 62.100 0.107 0.000 0.989 229 T CB 1.160 70.120 68.868 0.153 0.000 1.058 229 T HN 0.592 nan 8.240 nan 0.000 0.529 230 K N 0.382 120.870 120.400 0.146 0.000 2.057 230 K HA -0.082 4.239 4.320 0.000 0.000 0.207 230 K C 2.397 179.056 176.600 0.098 0.000 1.049 230 K CA 1.326 57.683 56.287 0.117 0.000 0.931 230 K CB -0.862 31.713 32.500 0.125 0.000 0.714 230 K HN 0.712 nan 8.250 nan 0.000 0.440 231 A N 1.436 124.321 122.820 0.108 0.000 1.902 231 A HA -0.185 4.135 4.320 0.000 0.000 0.217 231 A C 1.895 179.522 177.584 0.073 0.000 1.181 231 A CA 1.742 53.832 52.037 0.088 0.000 0.623 231 A CB -0.361 18.699 19.000 0.100 0.000 0.818 231 A HN 0.334 nan 8.150 nan 0.000 0.443 232 K N -0.368 120.078 120.400 0.076 0.000 2.001 232 K HA -0.021 4.299 4.320 0.000 0.000 0.208 232 K C 2.364 179.001 176.600 0.061 0.000 1.048 232 K CA 1.094 57.418 56.287 0.063 0.000 0.932 232 K CB -0.384 32.153 32.500 0.061 0.000 0.715 232 K HN 0.406 nan 8.250 nan 0.000 0.437 233 A N 1.877 124.738 122.820 0.068 0.000 1.940 233 A HA -0.189 4.131 4.320 0.000 0.000 0.219 233 A C 2.030 179.657 177.584 0.071 0.000 1.176 233 A CA 1.458 53.540 52.037 0.074 0.000 0.631 233 A CB -0.330 18.718 19.000 0.080 0.000 0.814 233 A HN 0.128 nan 8.150 nan 0.000 0.446 234 R N -0.332 120.207 120.500 0.065 0.000 2.115 234 R HA 0.087 4.427 4.340 0.000 0.000 0.226 234 R C 2.271 178.593 176.300 0.037 0.000 1.100 234 R CA 1.281 57.414 56.100 0.054 0.000 0.980 234 R CB -1.429 28.901 30.300 0.049 0.000 0.875 234 R HN 0.531 nan 8.270 nan 0.000 0.445 235 A N 1.105 123.947 122.820 0.036 0.000 1.897 235 A HA -0.021 4.299 4.320 0.000 0.000 0.215 235 A C 2.272 179.866 177.584 0.016 0.000 1.181 235 A CA 0.823 52.874 52.037 0.024 0.000 0.620 235 A CB -0.388 18.629 19.000 0.028 0.000 0.821 235 A HN 0.158 nan 8.150 nan 0.000 0.443 236 I N -0.226 120.360 120.570 0.026 0.000 2.127 236 I HA -0.283 3.887 4.170 0.000 0.000 0.241 236 I C 2.246 178.355 176.117 -0.014 0.000 1.075 236 I CA 1.345 62.656 61.300 0.018 0.000 1.334 236 I CB -0.480 37.548 38.000 0.046 0.000 1.040 236 I HN 0.252 nan 8.210 nan 0.000 0.405 237 L N -0.017 121.209 121.223 0.004 0.000 2.265 237 L HA -0.166 4.174 4.340 0.000 0.000 0.215 237 L C 2.215 179.048 176.870 -0.062 0.000 1.117 237 L CA 1.035 55.857 54.840 -0.030 0.000 0.782 237 L CB -0.787 41.304 42.059 0.054 0.000 0.914 237 L HN 0.328 nan 8.230 nan 0.000 0.441 238 T N -1.345 113.189 114.554 -0.033 0.000 3.440 238 T HA 0.317 4.668 4.350 0.000 0.000 0.209 238 T C 0.936 175.608 174.700 -0.047 0.000 0.906 238 T CA 0.712 62.791 62.100 -0.035 0.000 1.757 238 T CB 0.155 69.016 68.868 -0.012 0.000 1.568 238 T HN 0.323 nan 8.240 nan 0.000 0.454 239 G N 1.661 110.444 108.800 -0.028 0.000 3.813 239 G HA2 0.191 4.151 3.960 0.000 0.000 0.234 239 G HA3 0.191 4.151 3.960 0.000 0.000 0.234 239 G C -0.772 174.121 174.900 -0.012 0.000 3.831 239 G CA -0.716 44.369 45.100 -0.026 0.000 0.585 239 G HN 0.262 nan 8.290 nan 0.000 0.267 240 K N 0.596 120.993 120.400 -0.004 0.000 2.110 240 K HA 0.642 4.962 4.320 0.000 0.000 0.263 240 K C 0.875 177.479 176.600 0.006 0.000 0.975 240 K CA -0.215 56.074 56.287 0.003 0.000 0.895 240 K CB 1.614 34.119 32.500 0.008 0.000 1.060 240 K HN 0.357 nan 8.250 nan 0.000 0.448 241 T N 1.226 115.784 114.554 0.007 0.000 2.980 241 T HA -0.206 4.144 4.350 0.000 0.000 0.455 241 T C 0.039 174.744 174.700 0.009 0.000 0.775 241 T CA 0.782 62.888 62.100 0.009 0.000 2.318 241 T CB -1.599 67.276 68.868 0.012 0.000 1.636 241 T HN 0.763 nan 8.240 nan 0.000 0.543 242 T N 2.614 117.171 114.554 0.005 0.000 2.666 242 T HA 0.165 4.515 4.350 0.000 0.000 0.265 242 T C 0.956 175.662 174.700 0.010 0.000 1.009 242 T CA 0.781 62.884 62.100 0.005 0.000 1.238 242 T CB -0.143 68.726 68.868 0.001 0.000 0.969 242 T HN 0.881 nan 8.240 nan 0.000 0.515 243 D N 3.315 123.723 120.400 0.014 0.000 2.409 243 D HA 0.111 4.751 4.640 0.000 0.000 0.301 243 D C 0.258 176.571 176.300 0.022 0.000 1.095 243 D CA -0.052 53.958 54.000 0.017 0.000 0.929 243 D CB 0.286 41.097 40.800 0.019 0.000 1.623 243 D HN 0.593 nan 8.370 nan 0.000 0.506 244 K N 0.437 120.854 120.400 0.027 0.000 3.302 244 K HA 0.256 4.576 4.320 0.000 0.000 0.186 244 K C -0.720 175.907 176.600 0.045 0.000 1.232 244 K CA -0.397 55.912 56.287 0.037 0.000 0.756 244 K CB 0.260 32.783 32.500 0.039 0.000 1.076 244 K HN -0.026 nan 8.250 nan 0.000 0.544 245 S N 3.356 119.079 115.700 0.039 0.000 2.599 245 S HA 0.046 4.517 4.470 0.000 0.000 0.303 245 S C -1.579 173.065 174.600 0.074 0.000 1.267 245 S CA -0.221 58.002 58.200 0.037 0.000 1.055 245 S CB 0.100 63.313 63.200 0.022 0.000 0.790 245 S HN 0.457 nan 8.310 nan 0.000 0.500 246 P HA 0.216 nan 4.420 nan 0.000 0.274 246 P C -0.534 176.882 177.300 0.193 0.000 1.237 246 P CA -0.593 62.589 63.100 0.137 0.000 0.793 246 P CB 0.330 32.111 31.700 0.135 0.000 0.977 247 F N 2.473 122.483 119.950 0.100 0.000 2.456 247 F HA 0.229 4.755 4.527 -0.001 0.000 0.358 247 F C 0.002 175.903 175.800 0.170 0.000 1.095 247 F CA -0.648 57.418 58.000 0.109 0.000 1.216 247 F CB 0.395 39.447 39.000 0.087 0.000 1.125 247 F HN 0.103 nan 8.300 nan 0.000 0.549 248 V N 5.932 125.485 119.914 -0.603 0.000 2.364 248 V HA 0.475 4.595 4.120 0.000 0.000 0.272 248 V C -0.335 175.455 176.094 -0.506 0.000 1.036 248 V CA -0.682 61.435 62.300 -0.306 0.000 0.880 248 V CB 0.645 32.438 31.823 -0.050 0.000 0.991 248 V HN 0.599 nan 8.190 nan 0.000 0.460 249 I N 7.499 127.925 120.570 -0.240 0.000 2.306 249 I HA 0.394 4.564 4.170 0.000 0.000 0.288 249 I C 0.328 176.376 176.117 -0.116 0.000 1.036 249 I CA -0.100 61.052 61.300 -0.247 0.000 1.221 249 I CB 0.967 38.897 38.000 -0.117 0.000 1.385 249 I HN 0.834 nan 8.210 nan 0.000 0.472 250 Y N 3.433 123.543 120.300 -0.318 0.000 2.527 250 Y HA 0.509 5.059 4.550 -0.001 0.000 0.247 250 Y C -0.200 175.501 175.900 -0.331 0.000 1.138 250 Y CA -0.724 57.257 58.100 -0.199 0.000 1.228 250 Y CB 0.219 38.620 38.460 -0.099 0.000 1.252 250 Y HN 0.486 nan 8.280 nan 0.000 0.531 251 D N -1.291 118.445 120.400 -1.107 0.000 2.725 251 D HA 0.043 4.683 4.640 0.000 0.000 0.292 251 D C 0.167 175.769 176.300 -1.163 0.000 1.288 251 D CA -0.495 52.893 54.000 -1.020 0.000 0.784 251 D CB 0.804 41.273 40.800 -0.552 0.000 1.308 251 D HN 0.030 nan 8.370 nan 0.000 0.429 252 M N 1.013 120.299 119.600 -0.523 0.000 2.149 252 M HA -0.048 4.433 4.480 0.000 0.000 0.261 252 M C 1.686 177.841 176.300 -0.242 0.000 1.064 252 M CA 1.929 57.090 55.300 -0.232 0.000 1.102 252 M CB -1.135 31.458 32.600 -0.012 0.000 1.369 252 M HN 0.569 nan 8.290 nan 0.000 0.408 253 N N -0.781 117.759 118.700 -0.268 0.000 2.106 253 N HA -0.138 4.602 4.740 0.000 0.000 0.188 253 N C 1.604 176.992 175.510 -0.205 0.000 1.029 253 N CA 1.877 54.810 53.050 -0.195 0.000 0.848 253 N CB -0.159 38.228 38.487 -0.166 0.000 1.007 253 N HN 0.475 nan 8.380 nan 0.000 0.423 254 S N -0.116 115.360 115.700 -0.374 0.000 2.399 254 S HA -0.123 4.347 4.470 0.000 0.000 0.231 254 S C 1.947 176.520 174.600 -0.046 0.000 1.022 254 S CA 0.725 58.783 58.200 -0.236 0.000 0.983 254 S CB -0.620 62.224 63.200 -0.593 0.000 0.803 254 S HN 0.322 nan 8.310 nan 0.000 0.480 255 L N 0.683 121.788 121.223 -0.197 0.000 2.017 255 L HA 0.092 4.433 4.340 0.000 0.000 0.208 255 L C 2.498 179.381 176.870 0.022 0.000 1.073 255 L CA 1.870 56.681 54.840 -0.048 0.000 0.745 255 L CB -0.838 41.177 42.059 -0.073 0.000 0.894 255 L HN 0.258 nan 8.230 nan 0.000 0.432 256 M N -1.396 118.190 119.600 -0.023 0.000 2.059 256 M HA -0.226 4.254 4.480 0.000 0.000 0.259 256 M C 2.172 178.465 176.300 -0.012 0.000 1.072 256 M CA 1.883 57.173 55.300 -0.015 0.000 1.117 256 M CB -0.610 31.969 32.600 -0.035 0.000 1.320 256 M HN 0.266 nan 8.290 nan 0.000 0.408 257 M N -0.672 118.924 119.600 -0.006 0.000 2.419 257 M HA -0.151 4.329 4.480 0.000 0.000 0.260 257 M C 1.351 177.614 176.300 -0.063 0.000 1.073 257 M CA 1.663 56.951 55.300 -0.020 0.000 1.056 257 M CB -0.932 31.695 32.600 0.045 0.000 1.394 257 M HN 0.444 nan 8.290 nan 0.000 0.444 258 G N -1.627 107.214 108.800 0.069 0.000 3.159 258 G HA2 -0.004 3.957 3.960 0.000 0.000 0.232 258 G HA3 -0.004 3.957 3.960 0.000 0.000 0.232 258 G C 1.104 176.038 174.900 0.058 0.000 1.116 258 G CA -0.222 44.936 45.100 0.096 0.000 0.767 258 G HN 0.341 nan 8.290 nan 0.000 0.547 259 E N 1.238 121.459 120.200 0.034 0.000 2.268 259 E HA -0.062 4.289 4.350 0.000 0.000 0.195 259 E C 0.466 177.084 176.600 0.029 0.000 0.995 259 E CA 0.813 57.232 56.400 0.031 0.000 0.836 259 E CB 0.132 29.844 29.700 0.019 0.000 0.763 259 E HN 0.362 nan 8.360 nan 0.000 0.491 260 D N -0.596 119.802 120.400 -0.003 0.000 2.501 260 D HA 0.077 4.717 4.640 0.000 0.000 0.226 260 D C 0.919 177.233 176.300 0.023 0.000 1.198 260 D CA 0.109 54.134 54.000 0.043 0.000 0.830 260 D CB 0.464 41.194 40.800 -0.117 0.000 1.014 260 D HN -0.109 nan 8.370 nan 0.000 0.496 261 K N 0.104 120.476 120.400 -0.047 0.000 2.477 261 K HA 0.316 4.637 4.320 0.000 0.000 0.208 261 K C 0.465 177.051 176.600 -0.023 0.000 1.117 261 K CA 0.263 56.479 56.287 -0.118 0.000 1.039 261 K CB 0.707 32.955 32.500 -0.420 0.000 0.937 261 K HN 0.163 nan 8.250 nan 0.000 0.570 262 I N -3.547 117.036 120.570 0.022 0.000 3.820 262 I HA 0.393 4.564 4.170 0.000 0.000 0.323 262 I C 0.440 176.570 176.117 0.022 0.000 1.482 262 I CA -0.458 60.865 61.300 0.037 0.000 1.048 262 I CB 0.842 38.884 38.000 0.070 0.000 1.436 262 I HN -0.083 nan 8.210 nan 0.000 0.575 263 K N 0.646 121.062 120.400 0.027 0.000 3.130 263 K HA 0.107 4.427 4.320 0.000 0.000 0.201 263 K C 1.267 177.881 176.600 0.023 0.000 1.858 263 K CA 0.230 56.528 56.287 0.018 0.000 1.442 263 K CB -0.332 32.181 32.500 0.022 0.000 2.171 263 K HN 0.025 nan 8.250 nan 0.000 0.617 264 F N 3.570 123.478 119.950 -0.069 0.000 2.161 264 F HA -0.081 4.452 4.527 0.009 0.000 0.300 264 F C 1.617 177.333 175.800 -0.141 0.000 1.089 264 F CA 1.995 59.943 58.000 -0.086 0.000 1.282 264 F CB -0.025 38.922 39.000 -0.088 0.000 1.010 264 F HN 0.024 nan 8.300 nan 0.000 0.485 265 K N -0.724 119.396 120.400 -0.466 0.000 2.044 265 K HA -0.228 4.092 4.320 0.000 0.000 0.224 265 K C 0.076 176.072 176.600 -1.008 0.000 1.056 265 K CA 1.979 57.869 56.287 -0.661 0.000 0.962 265 K CB -0.572 31.756 32.500 -0.286 0.000 0.730 265 K HN 0.370 nan 8.250 nan 0.000 0.453 266 H N -1.360 117.560 119.070 -0.249 0.000 2.856 266 H HA 0.213 4.769 4.556 -0.000 0.000 0.355 266 H C -0.843 174.412 175.328 -0.122 0.000 1.079 266 H CA -0.890 55.043 56.048 -0.192 0.000 1.240 266 H CB 1.140 30.823 29.762 -0.131 0.000 1.701 266 H HN -0.047 nan 8.280 nan 0.000 0.527 267 I N 2.769 123.343 120.570 0.006 0.000 2.624 267 I HA -0.026 4.145 4.170 0.000 0.000 0.307 267 I C 0.650 176.770 176.117 0.005 0.000 1.191 267 I CA 0.873 62.173 61.300 0.001 0.000 1.708 267 I CB -0.422 37.583 38.000 0.009 0.000 1.521 267 I HN 0.409 nan 8.210 nan 0.000 0.805 268 T N 5.065 119.616 114.554 -0.005 0.000 3.585 268 T HA 0.300 4.650 4.350 0.000 0.000 0.252 268 T C -2.000 172.658 174.700 -0.070 0.000 1.382 268 T CA -0.796 61.294 62.100 -0.016 0.000 1.584 268 T CB 0.203 69.077 68.868 0.010 0.000 0.892 268 T HN 0.298 nan 8.240 nan 0.000 0.671 269 P HA 0.408 nan 4.420 nan 0.000 0.284 269 P C 1.016 178.043 177.300 -0.455 0.000 1.292 269 P CA -0.750 62.231 63.100 -0.199 0.000 0.800 269 P CB 0.781 32.407 31.700 -0.123 0.000 1.188 270 L N -3.650 117.197 121.223 -0.627 0.000 2.291 270 L HA 0.175 4.516 4.340 0.000 0.000 0.214 270 L C 1.021 177.645 176.870 -0.410 0.000 1.120 270 L CA 1.477 55.695 54.840 -1.037 0.000 0.799 270 L CB -1.179 40.484 42.059 -0.659 0.000 0.925 270 L HN 0.194 nan 8.230 nan 0.000 0.446 271 Q N -0.912 118.763 119.800 -0.208 0.000 2.900 271 Q HA 0.275 4.616 4.340 0.000 0.000 0.297 271 Q C -1.016 174.958 176.000 -0.044 0.000 0.889 271 Q CA -0.547 55.210 55.803 -0.076 0.000 0.777 271 Q CB 1.213 29.951 28.738 0.000 0.000 1.518 271 Q HN 0.366 nan 8.270 nan 0.000 0.430 272 E N 0.568 120.760 120.200 -0.014 0.000 2.569 272 E HA 0.047 4.397 4.350 0.000 0.000 0.258 272 E C 0.092 176.695 176.600 0.005 0.000 1.390 272 E CA -0.352 56.047 56.400 -0.001 0.000 1.049 272 E CB 0.443 30.147 29.700 0.007 0.000 1.009 272 E HN 0.308 nan 8.360 nan 0.000 0.580 273 Q N 0.132 119.937 119.800 0.009 0.000 2.214 273 Q HA 0.159 4.499 4.340 0.000 0.000 0.168 273 Q C -0.189 175.817 176.000 0.011 0.000 1.047 273 Q CA 0.150 55.959 55.803 0.010 0.000 1.102 273 Q CB 0.864 29.608 28.738 0.009 0.000 1.458 273 Q HN 0.799 nan 8.270 nan 0.000 0.561 274 S N -0.158 115.547 115.700 0.008 0.000 3.795 274 S HA -0.224 4.246 4.470 0.000 0.000 0.682 274 S C -0.479 174.126 174.600 0.007 0.000 1.792 274 S CA 0.923 59.128 58.200 0.007 0.000 1.892 274 S CB -0.690 62.514 63.200 0.008 0.000 0.343 274 S HN 0.912 nan 8.310 nan 0.000 1.341 275 K N -0.037 120.365 120.400 0.005 0.000 6.222 275 K HA -0.110 4.210 4.320 0.000 0.000 0.588 275 K C -0.446 176.149 176.600 -0.009 0.000 2.571 275 K CA 1.673 57.960 56.287 -0.000 0.000 2.013 275 K CB -1.084 31.418 32.500 0.004 0.000 2.494 275 K HN 1.026 nan 8.250 nan 0.000 0.241 276 E N 1.494 121.681 120.200 -0.022 0.000 2.534 276 E HA -0.037 4.313 4.350 0.000 0.000 0.264 276 E C 1.078 177.649 176.600 -0.048 0.000 0.981 276 E CA 0.488 56.868 56.400 -0.034 0.000 0.948 276 E CB 0.438 30.105 29.700 -0.055 0.000 0.934 276 E HN 0.347 nan 8.360 nan 0.000 0.459 277 V N 3.314 123.216 119.914 -0.019 0.000 2.469 277 V HA -0.327 3.793 4.120 0.000 0.000 0.251 277 V C 1.881 177.940 176.094 -0.058 0.000 1.064 277 V CA 2.310 64.613 62.300 0.006 0.000 1.066 277 V CB -0.658 31.214 31.823 0.081 0.000 0.667 277 V HN 0.841 nan 8.190 nan 0.000 0.461 278 A N 0.307 123.032 122.820 -0.159 0.000 1.855 278 A HA -0.138 4.183 4.320 0.000 0.000 0.215 278 A C 2.115 179.347 177.584 -0.587 0.000 1.191 278 A CA 1.665 53.484 52.037 -0.363 0.000 0.613 278 A CB -0.484 18.264 19.000 -0.419 0.000 0.829 278 A HN 0.365 nan 8.150 nan 0.000 0.442 279 I N 0.019 120.243 120.570 -0.577 0.000 2.145 279 I HA -0.284 3.887 4.170 0.000 0.000 0.244 279 I C 2.553 178.641 176.117 -0.049 0.000 1.075 279 I CA 1.862 62.962 61.300 -0.333 0.000 1.332 279 I CB -1.520 36.370 38.000 -0.183 0.000 1.033 279 I HN 0.339 nan 8.210 nan 0.000 0.410 280 R N 0.278 120.759 120.500 -0.032 0.000 2.091 280 R HA -0.122 4.219 4.340 0.000 0.000 0.238 280 R C 2.398 178.731 176.300 0.056 0.000 1.136 280 R CA 1.305 57.424 56.100 0.030 0.000 0.959 280 R CB -0.328 29.985 30.300 0.022 0.000 0.856 280 R HN 0.332 nan 8.270 nan 0.000 0.437 281 I N -0.288 120.304 120.570 0.037 0.000 2.179 281 I HA -0.294 3.877 4.170 0.000 0.000 0.242 281 I C 2.079 178.244 176.117 0.080 0.000 1.088 281 I CA 1.196 62.526 61.300 0.051 0.000 1.357 281 I CB -0.275 37.743 38.000 0.031 0.000 1.051 281 I HN 0.104 nan 8.210 nan 0.000 0.409 282 F N 1.773 121.693 119.950 -0.049 0.000 2.087 282 F HA -0.353 4.175 4.527 0.002 0.000 0.299 282 F C 2.629 178.469 175.800 0.066 0.000 1.100 282 F CA 2.001 60.023 58.000 0.036 0.000 1.226 282 F CB -0.308 38.734 39.000 0.070 0.000 0.983 282 F HN 0.086 nan 8.300 nan 0.000 0.479 283 Q N -0.472 119.496 119.800 0.281 0.000 2.167 283 Q HA -0.082 4.258 4.340 0.000 0.000 0.202 283 Q C 2.481 178.543 176.000 0.104 0.000 0.970 283 Q CA 1.093 57.017 55.803 0.203 0.000 0.855 283 Q CB -0.643 28.234 28.738 0.232 0.000 0.911 283 Q HN 0.605 nan 8.270 nan 0.000 0.438 284 G N 0.009 108.847 108.800 0.063 0.000 2.421 284 G HA2 -0.199 3.762 3.960 0.000 0.000 0.217 284 G HA3 -0.199 3.762 3.960 0.000 0.000 0.217 284 G C 1.339 176.259 174.900 0.035 0.000 1.143 284 G CA 0.606 45.733 45.100 0.044 0.000 0.784 284 G HN 0.354 nan 8.290 nan 0.000 0.541 285 C N 0.083 119.349 119.300 -0.057 0.000 2.468 285 C HA 0.102 4.562 4.460 0.000 0.000 0.277 285 C C 2.793 177.663 174.990 -0.200 0.000 1.400 285 C CA 0.255 59.189 59.018 -0.139 0.000 1.770 285 C CB -0.625 26.982 27.740 -0.222 0.000 1.905 285 C HN 0.500 nan 8.230 nan 0.000 0.519 286 Q N 0.052 119.730 119.800 -0.203 0.000 1.965 286 Q HA -0.185 4.155 4.340 0.000 0.000 0.200 286 Q C 2.032 177.822 176.000 -0.350 0.000 0.981 286 Q CA 1.713 57.371 55.803 -0.241 0.000 0.834 286 Q CB -0.439 28.254 28.738 -0.076 0.000 0.900 286 Q HN 0.698 nan 8.270 nan 0.000 0.426 287 F N 1.431 121.151 119.950 -0.385 0.000 2.085 287 F HA -0.334 4.185 4.527 -0.014 0.000 0.299 287 F C 2.438 178.076 175.800 -0.270 0.000 1.096 287 F CA 1.938 59.721 58.000 -0.362 0.000 1.227 287 F CB 0.002 38.980 39.000 -0.037 0.000 0.983 287 F HN -0.091 nan 8.300 nan 0.000 0.482 288 R N -0.015 120.500 120.500 0.025 0.000 2.120 288 R HA -0.107 4.233 4.340 0.000 0.000 0.234 288 R C 2.333 178.514 176.300 -0.197 0.000 1.123 288 R CA 1.615 57.693 56.100 -0.037 0.000 0.975 288 R CB -0.425 29.884 30.300 0.013 0.000 0.866 288 R HN 0.295 nan 8.270 nan 0.000 0.446 289 S N -0.763 114.781 115.700 -0.260 0.000 2.387 289 S HA -0.062 4.408 4.470 0.000 0.000 0.226 289 S C 1.878 176.289 174.600 -0.315 0.000 1.026 289 S CA 1.065 59.084 58.200 -0.303 0.000 0.972 289 S CB -0.018 62.985 63.200 -0.329 0.000 0.814 289 S HN 0.085 nan 8.310 nan 0.000 0.477 290 V N 2.163 121.852 119.914 -0.375 0.000 2.343 290 V HA -0.177 3.943 4.120 0.000 0.000 0.247 290 V C 2.379 178.290 176.094 -0.305 0.000 1.051 290 V CA 1.611 63.707 62.300 -0.340 0.000 1.036 290 V CB -0.642 30.926 31.823 -0.426 0.000 0.654 290 V HN 0.483 nan 8.190 nan 0.000 0.451 291 E N 0.223 120.203 120.200 -0.367 0.000 2.085 291 E HA -0.237 4.113 4.350 0.000 0.000 0.194 291 E C 2.344 178.839 176.600 -0.175 0.000 0.994 291 E CA 1.411 57.649 56.400 -0.271 0.000 0.801 291 E CB -0.322 29.221 29.700 -0.262 0.000 0.743 291 E HN 0.607 nan 8.360 nan 0.000 0.453 292 A N 0.830 123.545 122.820 -0.176 0.000 1.902 292 A HA -0.144 4.177 4.320 0.000 0.000 0.217 292 A C 2.486 180.004 177.584 -0.111 0.000 1.181 292 A CA 1.117 53.076 52.037 -0.130 0.000 0.623 292 A CB -0.628 18.260 19.000 -0.187 0.000 0.818 292 A HN 0.120 nan 8.150 nan 0.000 0.443 293 V N 0.050 119.869 119.914 -0.158 0.000 2.332 293 V HA -0.281 3.839 4.120 0.000 0.000 0.248 293 V C 2.787 178.825 176.094 -0.092 0.000 1.055 293 V CA 2.141 64.363 62.300 -0.130 0.000 1.038 293 V CB -0.715 31.017 31.823 -0.153 0.000 0.651 293 V HN 0.538 nan 8.190 nan 0.000 0.450 294 Q N -0.045 119.691 119.800 -0.107 0.000 2.096 294 Q HA -0.225 4.116 4.340 0.000 0.000 0.204 294 Q C 2.202 178.144 176.000 -0.098 0.000 0.982 294 Q CA 1.770 57.516 55.803 -0.095 0.000 0.850 294 Q CB -0.455 28.220 28.738 -0.105 0.000 0.901 294 Q HN 0.734 nan 8.270 nan 0.000 0.422 295 E N 0.120 120.259 120.200 -0.101 0.000 2.085 295 E HA -0.159 4.191 4.350 0.000 0.000 0.194 295 E C 2.103 178.630 176.600 -0.122 0.000 0.994 295 E CA 1.017 57.322 56.400 -0.157 0.000 0.801 295 E CB -0.189 29.466 29.700 -0.074 0.000 0.743 295 E HN 0.335 nan 8.360 nan 0.000 0.453 296 I N 0.859 121.461 120.570 0.054 0.000 2.252 296 I HA -0.222 3.949 4.170 0.000 0.000 0.245 296 I C 2.404 178.542 176.117 0.035 0.000 1.102 296 I CA 1.052 62.438 61.300 0.142 0.000 1.385 296 I CB -0.406 37.639 38.000 0.075 0.000 1.064 296 I HN 0.073 nan 8.210 nan 0.000 0.414 297 T N 0.086 114.622 114.554 -0.030 0.000 2.665 297 T HA -0.270 4.080 4.350 0.000 0.000 0.268 297 T C 1.801 176.450 174.700 -0.084 0.000 1.035 297 T CA 1.932 63.998 62.100 -0.057 0.000 1.151 297 T CB -0.278 68.568 68.868 -0.036 0.000 0.862 297 T HN 0.292 nan 8.240 nan 0.000 0.438 298 E N 0.446 120.591 120.200 -0.093 0.000 2.031 298 E HA -0.149 4.201 4.350 0.000 0.000 0.193 298 E C 1.885 178.411 176.600 -0.124 0.000 0.994 298 E CA 1.303 57.635 56.400 -0.113 0.000 0.800 298 E CB -0.676 28.935 29.700 -0.149 0.000 0.752 298 E HN 0.627 nan 8.360 nan 0.000 0.447 299 Y N 0.627 120.771 120.300 -0.260 0.000 2.128 299 Y HA -0.221 4.328 4.550 -0.001 0.000 0.284 299 Y C 2.146 177.938 175.900 -0.180 0.000 1.154 299 Y CA 2.172 60.142 58.100 -0.217 0.000 1.149 299 Y CB -0.937 37.423 38.460 -0.166 0.000 0.976 299 Y HN 0.109 nan 8.280 nan 0.000 0.505 300 A N 0.332 122.949 122.820 -0.339 0.000 1.986 300 A HA -0.256 4.065 4.320 0.000 0.000 0.220 300 A C 2.176 179.342 177.584 -0.696 0.000 1.171 300 A CA 2.163 53.775 52.037 -0.708 0.000 0.640 300 A CB -0.617 17.847 19.000 -0.893 0.000 0.811 300 A HN 0.582 nan 8.150 nan 0.000 0.451 301 K N 0.136 120.343 120.400 -0.320 0.000 2.366 301 K HA -0.033 4.288 4.320 0.000 0.000 0.198 301 K C 1.897 178.472 176.600 -0.042 0.000 1.044 301 K CA 1.073 57.335 56.287 -0.042 0.000 0.973 301 K CB -0.030 32.478 32.500 0.015 0.000 0.767 301 K HN 0.650 nan 8.250 nan 0.000 0.475 302 S N 0.436 116.034 115.700 -0.170 0.000 2.558 302 S HA 0.101 4.571 4.470 0.000 0.000 0.217 302 S C 0.725 175.301 174.600 -0.039 0.000 0.975 302 S CA -0.304 57.839 58.200 -0.096 0.000 0.912 302 S CB -0.307 62.766 63.200 -0.212 0.000 0.776 302 S HN 0.076 nan 8.310 nan 0.000 0.526 303 I N 3.186 123.654 120.570 -0.170 0.000 2.452 303 I HA 0.257 4.427 4.170 0.000 0.000 0.287 303 I C -2.484 173.669 176.117 0.061 0.000 1.079 303 I CA -2.352 58.909 61.300 -0.065 0.000 1.387 303 I CB 0.532 38.456 38.000 -0.127 0.000 1.404 303 I HN -0.041 nan 8.210 nan 0.000 0.522 304 P HA 0.025 nan 4.420 nan 0.000 0.262 304 P C 0.844 178.173 177.300 0.049 0.000 1.199 304 P CA 0.823 63.927 63.100 0.007 0.000 0.763 304 P CB 0.657 32.317 31.700 -0.067 0.000 0.790 305 G N 2.883 111.714 108.800 0.052 0.000 2.284 305 G HA2 -0.372 3.588 3.960 0.000 0.000 0.230 305 G HA3 -0.372 3.588 3.960 0.000 0.000 0.230 305 G C 0.900 175.839 174.900 0.065 0.000 1.021 305 G CA 0.183 45.310 45.100 0.046 0.000 0.619 305 G HN 0.490 nan 8.290 nan 0.000 0.510 306 F N 2.450 122.390 119.950 -0.016 0.000 2.046 306 F HA -0.050 4.478 4.527 0.002 0.000 0.297 306 F C 2.855 178.648 175.800 -0.012 0.000 1.123 306 F CA 3.607 61.599 58.000 -0.014 0.000 1.199 306 F CB -0.427 38.558 39.000 -0.025 0.000 0.972 306 F HN 0.524 nan 8.300 nan 0.000 0.474 307 V N -0.726 119.269 119.914 0.135 0.000 2.688 307 V HA -0.250 3.870 4.120 0.000 0.000 0.256 307 V C 1.546 177.605 176.094 -0.058 0.000 1.084 307 V CA 2.216 64.537 62.300 0.036 0.000 1.103 307 V CB -1.113 30.763 31.823 0.088 0.000 0.688 307 V HN 0.436 nan 8.190 nan 0.000 0.480 308 N N 0.441 119.107 118.700 -0.056 0.000 2.398 308 N HA 0.255 4.995 4.740 0.000 0.000 0.188 308 N C 0.552 176.004 175.510 -0.096 0.000 1.122 308 N CA 0.216 53.231 53.050 -0.058 0.000 0.866 308 N CB -0.073 38.395 38.487 -0.031 0.000 0.970 308 N HN 0.494 nan 8.380 nan 0.000 0.462 309 L N 1.062 122.183 121.223 -0.171 0.000 2.452 309 L HA 0.053 4.393 4.340 0.000 0.000 0.267 309 L C 1.038 177.808 176.870 -0.167 0.000 1.188 309 L CA -0.494 54.232 54.840 -0.190 0.000 0.821 309 L CB 0.383 42.257 42.059 -0.308 0.000 1.102 309 L HN 0.076 nan 8.230 nan 0.000 0.470 310 D N 1.713 122.041 120.400 -0.120 0.000 2.730 310 D HA -0.130 4.510 4.640 0.000 0.000 0.225 310 D C 1.075 177.307 176.300 -0.114 0.000 1.107 310 D CA 0.412 54.356 54.000 -0.094 0.000 0.837 310 D CB 0.842 41.601 40.800 -0.068 0.000 1.171 310 D HN 0.419 nan 8.370 nan 0.000 0.498 311 L N 4.088 125.262 121.223 -0.082 0.000 2.042 311 L HA -0.219 4.121 4.340 0.000 0.000 0.210 311 L C 2.118 178.955 176.870 -0.055 0.000 1.076 311 L CA 0.997 55.794 54.840 -0.071 0.000 0.749 311 L CB -0.451 41.585 42.059 -0.038 0.000 0.893 311 L HN 0.521 nan 8.230 nan 0.000 0.432 312 N N -0.192 118.486 118.700 -0.038 0.000 2.244 312 N HA -0.157 4.584 4.740 0.000 0.000 0.183 312 N C 1.313 176.816 175.510 -0.011 0.000 1.016 312 N CA 1.122 54.164 53.050 -0.015 0.000 0.866 312 N CB -0.173 38.309 38.487 -0.008 0.000 0.980 312 N HN 0.339 nan 8.380 nan 0.000 0.430 313 D N 1.439 121.813 120.400 -0.044 0.000 2.117 313 D HA -0.095 4.545 4.640 0.000 0.000 0.198 313 D C 1.975 178.234 176.300 -0.068 0.000 0.982 313 D CA 0.751 54.723 54.000 -0.047 0.000 0.828 313 D CB -0.182 40.573 40.800 -0.075 0.000 0.967 313 D HN 0.338 nan 8.370 nan 0.000 0.464 314 Q N 0.174 119.866 119.800 -0.179 0.000 2.096 314 Q HA -0.151 4.190 4.340 0.000 0.000 0.208 314 Q C 2.325 178.385 176.000 0.099 0.000 0.993 314 Q CA 1.210 56.901 55.803 -0.188 0.000 0.862 314 Q CB -0.130 28.439 28.738 -0.282 0.000 0.915 314 Q HN 0.183 nan 8.270 nan 0.000 0.416 315 V N 0.358 120.308 119.914 0.060 0.000 2.307 315 V HA -0.249 3.871 4.120 0.000 0.000 0.245 315 V C 2.216 178.381 176.094 0.119 0.000 1.045 315 V CA 2.181 64.532 62.300 0.085 0.000 1.024 315 V CB -0.857 30.995 31.823 0.048 0.000 0.651 315 V HN 0.447 nan 8.190 nan 0.000 0.449 316 T N 0.702 115.336 114.554 0.133 0.000 2.652 316 T HA -0.176 4.174 4.350 0.000 0.000 0.267 316 T C 1.925 176.807 174.700 0.303 0.000 1.039 316 T CA 1.782 64.023 62.100 0.235 0.000 1.153 316 T CB -0.416 68.555 68.868 0.172 0.000 0.863 316 T HN 0.264 nan 8.240 nan 0.000 0.428 317 L N 0.368 121.728 121.223 0.228 0.000 2.010 317 L HA -0.179 4.161 4.340 0.000 0.000 0.219 317 L C 2.549 179.568 176.870 0.248 0.000 1.077 317 L CA 1.135 56.130 54.840 0.259 0.000 0.773 317 L CB -0.752 41.487 42.059 0.300 0.000 0.892 317 L HN 0.228 nan 8.230 nan 0.000 0.436 318 L N -0.001 121.359 121.223 0.228 0.000 2.083 318 L HA -0.211 4.129 4.340 0.000 0.000 0.209 318 L C 2.548 179.463 176.870 0.075 0.000 1.083 318 L CA 1.746 56.668 54.840 0.138 0.000 0.752 318 L CB -1.052 41.083 42.059 0.126 0.000 0.899 318 L HN 0.311 nan 8.230 nan 0.000 0.433 319 K N -1.556 118.879 120.400 0.059 0.000 2.103 319 K HA -0.175 4.145 4.320 0.000 0.000 0.204 319 K C 1.870 178.337 176.600 -0.223 0.000 1.052 319 K CA 1.276 57.499 56.287 -0.106 0.000 0.945 319 K CB -0.106 32.278 32.500 -0.193 0.000 0.722 319 K HN 0.236 nan 8.250 nan 0.000 0.443 320 Y N -0.826 119.549 120.300 0.125 0.000 2.482 320 Y HA 0.197 4.748 4.550 0.001 0.000 0.270 320 Y C 2.053 178.026 175.900 0.123 0.000 1.152 320 Y CA 0.588 58.808 58.100 0.200 0.000 1.292 320 Y CB 0.662 39.304 38.460 0.304 0.000 1.070 320 Y HN 0.198 nan 8.280 nan 0.000 0.528 321 G N -1.497 107.396 108.800 0.154 0.000 2.784 321 G HA2 -0.020 3.941 3.960 0.000 0.000 0.208 321 G HA3 -0.020 3.941 3.960 0.000 0.000 0.208 321 G C 1.535 176.424 174.900 -0.017 0.000 1.120 321 G CA 0.309 45.446 45.100 0.061 0.000 0.774 321 G HN 0.168 nan 8.290 nan 0.000 0.528 322 V N 0.844 120.750 119.914 -0.012 0.000 2.295 322 V HA -0.196 3.925 4.120 0.000 0.000 0.246 322 V C 2.465 178.440 176.094 -0.199 0.000 1.049 322 V CA 2.215 64.459 62.300 -0.093 0.000 1.024 322 V CB -0.593 31.179 31.823 -0.084 0.000 0.648 322 V HN 0.420 nan 8.190 nan 0.000 0.447 323 H N 0.107 119.019 119.070 -0.263 0.000 2.352 323 H HA -0.145 4.413 4.556 0.002 0.000 0.299 323 H C 2.361 177.365 175.328 -0.539 0.000 1.097 323 H CA 1.959 57.742 56.048 -0.441 0.000 1.311 323 H CB -0.017 29.603 29.762 -0.236 0.000 1.377 323 H HN 0.521 nan 8.280 nan 0.000 0.504 324 E N -0.376 119.719 120.200 -0.175 0.000 2.150 324 E HA -0.122 4.228 4.350 0.000 0.000 0.193 324 E C 1.604 178.052 176.600 -0.253 0.000 0.985 324 E CA 0.680 56.963 56.400 -0.194 0.000 0.814 324 E CB 0.163 29.761 29.700 -0.169 0.000 0.752 324 E HN 0.403 nan 8.360 nan 0.000 0.466 325 I N 0.650 121.063 120.570 -0.261 0.000 2.406 325 I HA -0.159 4.011 4.170 0.000 0.000 0.249 325 I C 2.250 178.170 176.117 -0.329 0.000 1.122 325 I CA 0.965 62.115 61.300 -0.249 0.000 1.431 325 I CB -0.745 37.136 38.000 -0.197 0.000 1.087 325 I HN 0.133 nan 8.210 nan 0.000 0.424 326 I N 0.069 120.353 120.570 -0.476 0.000 2.208 326 I HA -0.351 3.819 4.170 0.000 0.000 0.245 326 I C 2.487 178.311 176.117 -0.487 0.000 1.097 326 I CA 1.665 62.623 61.300 -0.570 0.000 1.363 326 I CB -0.477 37.019 38.000 -0.840 0.000 1.051 326 I HN 0.105 nan 8.210 nan 0.000 0.413 327 Y N 0.498 120.631 120.300 -0.280 0.000 2.314 327 Y HA -0.135 4.415 4.550 0.001 0.000 0.293 327 Y C 2.827 178.606 175.900 -0.202 0.000 1.129 327 Y CA 0.927 58.847 58.100 -0.301 0.000 1.201 327 Y CB -1.516 36.669 38.460 -0.459 0.000 0.999 327 Y HN 0.126 nan 8.280 nan 0.000 0.541 328 T N -0.265 114.229 114.554 -0.101 0.000 2.777 328 T HA -0.168 4.182 4.350 0.000 0.000 0.266 328 T C 1.991 176.710 174.700 0.031 0.000 1.040 328 T CA 1.501 63.569 62.100 -0.053 0.000 1.141 328 T CB -0.229 68.650 68.868 0.017 0.000 0.868 328 T HN 0.271 nan 8.240 nan 0.000 0.444 329 M N -0.053 119.514 119.600 -0.054 0.000 2.394 329 M HA 0.163 4.643 4.480 0.000 0.000 0.266 329 M C 2.043 178.306 176.300 -0.062 0.000 1.098 329 M CA 0.531 55.780 55.300 -0.085 0.000 1.149 329 M CB -0.179 32.253 32.600 -0.281 0.000 1.369 329 M HN 0.140 nan 8.290 nan 0.000 0.450 330 L N 0.843 122.024 121.223 -0.070 0.000 2.131 330 L HA -0.074 4.266 4.340 0.000 0.000 0.210 330 L C 2.507 179.383 176.870 0.010 0.000 1.092 330 L CA 1.713 56.526 54.840 -0.045 0.000 0.759 330 L CB -0.719 41.310 42.059 -0.051 0.000 0.903 330 L HN 0.220 nan 8.230 nan 0.000 0.435 331 A N -1.759 121.109 122.820 0.079 0.000 1.978 331 A HA -0.212 4.108 4.320 0.000 0.000 0.220 331 A C 2.407 180.070 177.584 0.131 0.000 1.170 331 A CA 1.958 54.072 52.037 0.129 0.000 0.636 331 A CB -0.784 18.348 19.000 0.220 0.000 0.810 331 A HN 0.500 nan 8.150 nan 0.000 0.448 332 S N -0.171 115.603 115.700 0.123 0.000 2.399 332 S HA -0.031 4.440 4.470 0.000 0.000 0.231 332 S C 1.519 176.176 174.600 0.094 0.000 1.022 332 S CA 1.236 59.503 58.200 0.112 0.000 0.983 332 S CB -0.317 62.941 63.200 0.096 0.000 0.803 332 S HN 0.557 nan 8.310 nan 0.000 0.480 333 L N 0.101 121.370 121.223 0.076 0.000 2.554 333 L HA 0.230 4.571 4.340 0.000 0.000 0.226 333 L C 0.436 177.388 176.870 0.137 0.000 1.137 333 L CA 0.330 55.224 54.840 0.090 0.000 0.863 333 L CB -0.395 41.695 42.059 0.051 0.000 0.985 333 L HN 0.279 nan 8.230 nan 0.000 0.451 334 M N 0.510 120.191 119.600 0.135 0.000 2.472 334 M HA 0.256 4.737 4.480 0.000 0.000 0.331 334 M C -0.263 176.185 176.300 0.246 0.000 1.170 334 M CA -0.498 54.925 55.300 0.205 0.000 1.009 334 M CB 1.874 34.543 32.600 0.115 0.000 1.672 334 M HN 0.049 nan 8.290 nan 0.000 0.453 335 N N 1.243 120.141 118.700 0.329 0.000 3.100 335 N HA 0.371 5.111 4.740 0.000 0.000 0.344 335 N C -0.219 175.461 175.510 0.283 0.000 1.413 335 N CA -0.915 52.287 53.050 0.255 0.000 0.752 335 N CB 0.296 38.903 38.487 0.200 0.000 1.519 335 N HN 0.570 nan 8.380 nan 0.000 0.620 336 K N -1.994 118.513 120.400 0.179 0.000 2.525 336 K HA 0.157 4.477 4.320 0.000 0.000 0.192 336 K C -0.498 176.114 176.600 0.020 0.000 1.029 336 K CA 0.784 57.144 56.287 0.122 0.000 1.029 336 K CB 0.028 32.571 32.500 0.072 0.000 0.814 336 K HN 0.340 nan 8.250 nan 0.000 0.503 337 D N 0.323 120.770 120.400 0.079 0.000 2.469 337 D HA 0.186 4.827 4.640 0.000 0.000 0.213 337 D C 0.487 176.804 176.300 0.029 0.000 1.135 337 D CA 0.458 54.484 54.000 0.044 0.000 0.834 337 D CB 1.483 42.372 40.800 0.148 0.000 1.009 337 D HN 0.397 nan 8.370 nan 0.000 0.507 338 G N -0.286 108.555 108.800 0.068 0.000 2.327 338 G HA2 0.316 4.276 3.960 0.000 0.000 0.291 338 G HA3 0.316 4.276 3.960 0.000 0.000 0.291 338 G C -2.112 172.815 174.900 0.046 0.000 1.290 338 G CA -0.320 44.659 45.100 -0.201 0.000 0.857 338 G HN 0.055 nan 8.290 nan 0.000 0.520 339 V N 0.457 120.201 119.914 -0.285 0.000 2.686 339 V HA 0.663 4.783 4.120 0.000 0.000 0.306 339 V C -0.193 175.883 176.094 -0.031 0.000 1.065 339 V CA -0.878 61.423 62.300 0.002 0.000 0.894 339 V CB 1.407 33.249 31.823 0.033 0.000 1.004 339 V HN 0.829 nan 8.190 nan 0.000 0.424 340 L N 7.444 128.779 121.223 0.185 0.000 2.513 340 L HA 0.336 4.677 4.340 0.000 0.000 0.272 340 L C 0.238 177.170 176.870 0.103 0.000 1.187 340 L CA 0.571 55.533 54.840 0.203 0.000 0.895 340 L CB 0.248 42.430 42.059 0.205 0.000 1.147 340 L HN 0.692 nan 8.230 nan 0.000 0.483 341 I N -1.234 119.401 120.570 0.108 0.000 3.294 341 I HA 0.531 4.701 4.170 0.000 0.000 0.311 341 I C 0.471 176.644 176.117 0.094 0.000 1.111 341 I CA -1.041 60.306 61.300 0.080 0.000 0.976 341 I CB 1.764 39.807 38.000 0.072 0.000 1.260 341 I HN 0.454 nan 8.210 nan 0.000 0.474 342 S N 1.430 117.179 115.700 0.082 0.000 3.447 342 S HA -0.187 4.284 4.470 0.000 0.000 0.371 342 S C 0.258 174.906 174.600 0.080 0.000 0.951 342 S CA 1.403 59.653 58.200 0.084 0.000 1.269 342 S CB -1.674 61.584 63.200 0.096 0.000 0.919 342 S HN 0.926 nan 8.310 nan 0.000 0.516 343 E N -1.770 118.471 120.200 0.068 0.000 2.476 343 E HA -0.257 4.093 4.350 0.000 0.000 0.251 343 E C 0.982 177.623 176.600 0.068 0.000 1.130 343 E CA 0.735 57.171 56.400 0.059 0.000 0.736 343 E CB -2.018 27.714 29.700 0.053 0.000 1.298 343 E HN 1.507 nan 8.360 nan 0.000 0.400 344 G N -0.349 108.501 108.800 0.084 0.000 2.184 344 G HA2 -0.441 3.519 3.960 0.000 0.000 0.264 344 G HA3 -0.441 3.519 3.960 0.000 0.000 0.264 344 G C 0.747 175.714 174.900 0.112 0.000 0.975 344 G CA 0.774 45.934 45.100 0.099 0.000 0.642 344 G HN 0.437 nan 8.290 nan 0.000 0.536 345 Q N -0.166 119.701 119.800 0.112 0.000 2.123 345 Q HA 0.231 4.572 4.340 0.000 0.000 0.199 345 Q C 1.822 177.929 176.000 0.178 0.000 0.966 345 Q CA 1.116 56.996 55.803 0.128 0.000 0.845 345 Q CB 0.057 28.862 28.738 0.112 0.000 0.907 345 Q HN 0.654 nan 8.270 nan 0.000 0.439 346 G N -0.611 108.303 108.800 0.189 0.000 2.667 346 G HA2 0.526 4.486 3.960 0.000 0.000 0.310 346 G HA3 0.526 4.486 3.960 0.000 0.000 0.310 346 G C -1.704 173.358 174.900 0.270 0.000 1.259 346 G CA -0.529 44.708 45.100 0.229 0.000 1.019 346 G HN 0.142 nan 8.290 nan 0.000 0.496 347 F N 0.290 120.272 119.950 0.053 0.000 2.653 347 F HA 0.593 5.118 4.527 -0.002 0.000 0.327 347 F C -0.641 175.190 175.800 0.053 0.000 1.195 347 F CA -0.991 57.043 58.000 0.056 0.000 0.993 347 F CB 1.947 40.971 39.000 0.040 0.000 1.259 347 F HN 0.457 nan 8.300 nan 0.000 0.478 348 M N 6.703 126.086 119.600 -0.362 0.000 2.205 348 M HA 0.366 4.847 4.480 0.000 0.000 0.344 348 M C -0.271 175.778 176.300 -0.419 0.000 1.085 348 M CA -0.495 54.682 55.300 -0.205 0.000 1.001 348 M CB 1.458 34.066 32.600 0.013 0.000 1.626 348 M HN 0.789 nan 8.290 nan 0.000 0.442 349 T N 1.265 115.721 114.554 -0.164 0.000 2.926 349 T HA 0.163 4.513 4.350 0.000 0.000 0.307 349 T C 0.903 175.536 174.700 -0.112 0.000 1.059 349 T CA -0.386 61.644 62.100 -0.118 0.000 1.122 349 T CB 0.992 69.923 68.868 0.105 0.000 0.972 349 T HN 0.951 nan 8.240 nan 0.000 0.545 350 R N 0.762 121.086 120.500 -0.294 0.000 2.115 350 R HA -0.097 4.243 4.340 0.000 0.000 0.230 350 R C 2.123 178.286 176.300 -0.228 0.000 1.111 350 R CA 1.389 57.164 56.100 -0.543 0.000 0.976 350 R CB -0.226 29.448 30.300 -1.044 0.000 0.870 350 R HN 0.854 nan 8.270 nan 0.000 0.445 351 E N 0.105 120.248 120.200 -0.095 0.000 2.047 351 E HA -0.201 4.149 4.350 0.000 0.000 0.191 351 E C 1.514 178.162 176.600 0.081 0.000 0.987 351 E CA 1.401 57.802 56.400 0.002 0.000 0.799 351 E CB -0.409 29.320 29.700 0.048 0.000 0.752 351 E HN 0.350 nan 8.360 nan 0.000 0.449 352 F N 0.703 120.645 119.950 -0.014 0.000 2.134 352 F HA -0.124 4.402 4.527 -0.001 0.000 0.299 352 F C 1.758 177.572 175.800 0.023 0.000 1.097 352 F CA 1.393 59.395 58.000 0.004 0.000 1.264 352 F CB -0.459 38.539 39.000 -0.004 0.000 1.001 352 F HN 0.055 nan 8.300 nan 0.000 0.479 353 L N 0.353 121.428 121.223 -0.246 0.000 2.012 353 L HA -0.259 4.081 4.340 0.000 0.000 0.210 353 L C 2.561 179.353 176.870 -0.131 0.000 1.073 353 L CA 2.064 56.755 54.840 -0.248 0.000 0.748 353 L CB -0.780 41.287 42.059 0.014 0.000 0.891 353 L HN 0.118 nan 8.230 nan 0.000 0.431 354 K N 0.040 120.405 120.400 -0.058 0.000 2.280 354 K HA -0.162 4.158 4.320 0.000 0.000 0.202 354 K C 2.109 178.698 176.600 -0.018 0.000 1.047 354 K CA 1.389 57.668 56.287 -0.013 0.000 0.942 354 K CB -0.016 32.475 32.500 -0.015 0.000 0.739 354 K HN 0.322 nan 8.250 nan 0.000 0.457 355 S N 0.022 115.698 115.700 -0.041 0.000 2.562 355 S HA 0.080 4.550 4.470 0.000 0.000 0.221 355 S C 0.676 175.269 174.600 -0.012 0.000 0.975 355 S CA -0.421 57.782 58.200 0.004 0.000 0.918 355 S CB -0.337 62.912 63.200 0.082 0.000 0.772 355 S HN 0.176 nan 8.310 nan 0.000 0.531 356 L N 2.563 123.743 121.223 -0.072 0.000 2.464 356 L HA 0.331 4.672 4.340 0.000 0.000 0.264 356 L C 0.977 177.880 176.870 0.055 0.000 1.199 356 L CA -0.882 53.938 54.840 -0.034 0.000 0.818 356 L CB 0.412 42.434 42.059 -0.061 0.000 1.102 356 L HN 0.381 nan 8.230 nan 0.000 0.473 357 R N 1.282 121.838 120.500 0.093 0.000 2.738 357 R HA 0.107 4.448 4.340 0.000 0.000 0.268 357 R C 0.689 177.049 176.300 0.099 0.000 1.062 357 R CA -0.473 55.683 56.100 0.092 0.000 1.158 357 R CB 0.344 30.702 30.300 0.096 0.000 1.046 357 R HN 0.461 nan 8.270 nan 0.000 0.493 358 K N 0.637 121.055 120.400 0.030 0.000 2.066 358 K HA -0.234 4.086 4.320 0.000 0.000 0.221 358 K C -0.800 175.744 176.600 -0.094 0.000 1.056 358 K CA 2.238 58.509 56.287 -0.027 0.000 0.950 358 K CB -1.397 31.076 32.500 -0.044 0.000 0.726 358 K HN 0.611 nan 8.250 nan 0.000 0.456 359 P HA -0.139 nan 4.420 nan 0.000 0.215 359 P C 1.296 178.331 177.300 -0.443 0.000 1.157 359 P CA 1.535 64.389 63.100 -0.409 0.000 0.859 359 P CB -0.133 31.190 31.700 -0.628 0.000 0.786 360 F N 0.604 120.501 119.950 -0.088 0.000 2.293 360 F HA 0.080 4.607 4.527 0.001 0.000 0.300 360 F C 2.655 178.492 175.800 0.062 0.000 1.086 360 F CA 1.329 59.347 58.000 0.030 0.000 1.375 360 F CB -1.764 37.294 39.000 0.098 0.000 1.045 360 F HN -0.033 nan 8.300 nan 0.000 0.516 361 G N -0.427 108.463 108.800 0.150 0.000 2.498 361 G HA2 -0.168 3.792 3.960 0.000 0.000 0.219 361 G HA3 -0.168 3.792 3.960 0.000 0.000 0.219 361 G C 1.114 176.058 174.900 0.074 0.000 1.119 361 G CA 0.934 46.084 45.100 0.084 0.000 0.766 361 G HN 0.301 nan 8.290 nan 0.000 0.552 362 D N -0.519 119.900 120.400 0.032 0.000 2.360 362 D HA 0.064 4.704 4.640 0.000 0.000 0.210 362 D C 1.670 178.024 176.300 0.090 0.000 1.047 362 D CA -0.414 53.600 54.000 0.022 0.000 0.854 362 D CB -0.099 40.665 40.800 -0.060 0.000 0.936 362 D HN 0.362 nan 8.370 nan 0.000 0.514 363 F N 0.925 120.915 119.950 0.066 0.000 2.065 363 F HA -0.241 4.288 4.527 0.003 0.000 0.298 363 F C 2.241 178.096 175.800 0.091 0.000 1.112 363 F CA 0.998 59.053 58.000 0.093 0.000 1.212 363 F CB 0.187 39.287 39.000 0.166 0.000 0.975 363 F HN -0.102 nan 8.300 nan 0.000 0.476 364 M N -1.179 118.629 119.600 0.347 0.000 2.516 364 M HA -0.033 4.447 4.480 0.000 0.000 0.259 364 M C 1.877 178.357 176.300 0.299 0.000 1.146 364 M CA 0.755 56.206 55.300 0.252 0.000 1.122 364 M CB -0.871 31.916 32.600 0.312 0.000 1.341 364 M HN -0.012 nan 8.290 nan 0.000 0.478 365 E N 0.789 121.159 120.200 0.284 0.000 2.070 365 E HA -0.161 4.189 4.350 0.000 0.000 0.197 365 E C -0.675 176.053 176.600 0.214 0.000 1.004 365 E CA 1.649 58.209 56.400 0.267 0.000 0.805 365 E CB -1.549 28.238 29.700 0.145 0.000 0.744 365 E HN 0.289 nan 8.360 nan 0.000 0.451 366 P HA -0.118 nan 4.420 nan 0.000 0.216 366 P C 1.149 178.485 177.300 0.059 0.000 1.153 366 P CA 1.477 64.624 63.100 0.078 0.000 0.848 366 P CB 0.017 31.733 31.700 0.027 0.000 0.787 367 K N -0.873 119.507 120.400 -0.034 0.000 2.032 367 K HA -0.121 4.199 4.320 0.000 0.000 0.209 367 K C 1.855 178.451 176.600 -0.007 0.000 1.048 367 K CA 1.448 57.666 56.287 -0.115 0.000 0.927 367 K CB -1.326 31.002 32.500 -0.287 0.000 0.712 367 K HN 0.054 nan 8.250 nan 0.000 0.441 368 F N 1.641 121.639 119.950 0.080 0.000 2.154 368 F HA -0.214 4.314 4.527 0.000 0.000 0.301 368 F C 2.053 177.906 175.800 0.088 0.000 1.087 368 F CA 1.523 59.573 58.000 0.082 0.000 1.274 368 F CB -0.328 38.706 39.000 0.056 0.000 1.009 368 F HN 0.172 nan 8.300 nan 0.000 0.485 369 E N -0.770 119.588 120.200 0.263 0.000 2.072 369 E HA -0.220 4.131 4.350 0.000 0.000 0.191 369 E C 2.105 178.801 176.600 0.159 0.000 0.985 369 E CA 1.286 57.794 56.400 0.181 0.000 0.801 369 E CB -0.527 29.260 29.700 0.146 0.000 0.750 369 E HN 0.423 nan 8.360 nan 0.000 0.452 370 F N 2.002 121.980 119.950 0.046 0.000 2.069 370 F HA -0.252 4.274 4.527 -0.001 0.000 0.298 370 F C 2.263 178.114 175.800 0.084 0.000 1.113 370 F CA 1.695 59.715 58.000 0.034 0.000 1.214 370 F CB -0.390 38.587 39.000 -0.038 0.000 0.978 370 F HN -0.050 nan 8.300 nan 0.000 0.474 371 A N 0.241 123.071 122.820 0.016 0.000 1.883 371 A HA -0.169 4.151 4.320 0.000 0.000 0.217 371 A C 2.318 179.898 177.584 -0.007 0.000 1.186 371 A CA 2.256 54.284 52.037 -0.014 0.000 0.624 371 A CB -1.513 17.548 19.000 0.102 0.000 0.822 371 A HN 0.321 nan 8.150 nan 0.000 0.444 372 V N 0.352 120.298 119.914 0.053 0.000 2.278 372 V HA -0.341 3.779 4.120 0.000 0.000 0.251 372 V C 2.512 178.593 176.094 -0.022 0.000 1.062 372 V CA 2.569 64.895 62.300 0.044 0.000 1.038 372 V CB -0.689 31.176 31.823 0.069 0.000 0.646 372 V HN 0.571 nan 8.190 nan 0.000 0.447 373 K N -1.304 119.058 120.400 -0.063 0.000 2.098 373 K HA -0.054 4.266 4.320 0.000 0.000 0.203 373 K C 2.138 178.658 176.600 -0.133 0.000 1.051 373 K CA 1.215 57.452 56.287 -0.084 0.000 0.957 373 K CB -0.327 32.134 32.500 -0.065 0.000 0.738 373 K HN 0.401 nan 8.250 nan 0.000 0.447 374 F N 3.469 123.155 119.950 -0.440 0.000 2.095 374 F HA -0.227 4.299 4.527 -0.000 0.000 0.298 374 F C 1.763 177.400 175.800 -0.272 0.000 1.104 374 F CA 1.545 59.265 58.000 -0.466 0.000 1.232 374 F CB -0.242 38.242 39.000 -0.860 0.000 0.987 374 F HN 0.028 nan 8.300 nan 0.000 0.475 375 N N 0.712 119.349 118.700 -0.105 0.000 2.205 375 N HA -0.154 4.586 4.740 0.000 0.000 0.186 375 N C 1.866 177.281 175.510 -0.159 0.000 1.015 375 N CA 1.273 54.251 53.050 -0.119 0.000 0.862 375 N CB -0.843 37.642 38.487 -0.002 0.000 0.986 375 N HN 0.394 nan 8.380 nan 0.000 0.429 376 A N 0.597 123.331 122.820 -0.142 0.000 2.178 376 A HA -0.034 4.286 4.320 0.000 0.000 0.218 376 A C 2.054 179.522 177.584 -0.193 0.000 1.157 376 A CA 0.634 52.591 52.037 -0.132 0.000 0.689 376 A CB -0.599 18.343 19.000 -0.097 0.000 0.787 376 A HN 0.256 nan 8.150 nan 0.000 0.465 377 L N -0.946 120.093 121.223 -0.307 0.000 2.395 377 L HA -0.036 4.304 4.340 0.000 0.000 0.218 377 L C 0.251 176.892 176.870 -0.381 0.000 1.130 377 L CA 0.321 54.931 54.840 -0.382 0.000 0.826 377 L CB -0.512 41.213 42.059 -0.557 0.000 0.941 377 L HN 0.412 nan 8.230 nan 0.000 0.451 378 E N 0.700 120.724 120.200 -0.293 0.000 2.297 378 E HA -0.216 4.134 4.350 0.000 0.000 0.228 378 E C -0.199 176.284 176.600 -0.196 0.000 1.213 378 E CA 0.435 56.719 56.400 -0.193 0.000 0.712 378 E CB -2.044 27.588 29.700 -0.114 0.000 1.202 378 E HN 0.470 nan 8.360 nan 0.000 0.376 379 L N 1.204 122.265 121.223 -0.270 0.000 2.417 379 L HA 0.151 4.491 4.340 0.000 0.000 0.268 379 L C 1.062 177.927 176.870 -0.010 0.000 1.158 379 L CA 0.024 54.767 54.840 -0.162 0.000 0.819 379 L CB 0.314 42.207 42.059 -0.277 0.000 1.112 379 L HN 0.118 nan 8.230 nan 0.000 0.458 380 D N -0.993 119.448 120.400 0.070 0.000 2.467 380 D HA 0.148 4.788 4.640 0.000 0.000 0.245 380 D C 0.166 176.490 176.300 0.041 0.000 1.038 380 D CA -0.680 53.356 54.000 0.060 0.000 1.038 380 D CB 0.747 41.578 40.800 0.051 0.000 1.278 380 D HN 0.334 nan 8.370 nan 0.000 0.564 381 D N -0.676 119.757 120.400 0.055 0.000 2.218 381 D HA -0.168 4.472 4.640 0.000 0.000 0.204 381 D C 1.694 177.891 176.300 -0.172 0.000 0.976 381 D CA 1.491 55.447 54.000 -0.072 0.000 0.853 381 D CB 0.037 40.901 40.800 0.108 0.000 0.939 381 D HN 0.427 nan 8.370 nan 0.000 0.481 382 S N 0.704 116.438 115.700 0.057 0.000 2.414 382 S HA -0.115 4.355 4.470 0.000 0.000 0.227 382 S C 1.448 176.058 174.600 0.017 0.000 1.022 382 S CA 0.820 59.055 58.200 0.058 0.000 0.958 382 S CB 0.153 63.254 63.200 -0.166 0.000 0.797 382 S HN 0.013 nan 8.310 nan 0.000 0.493 383 D N 1.744 122.161 120.400 0.028 0.000 2.117 383 D HA 0.011 4.651 4.640 0.000 0.000 0.198 383 D C 2.038 178.401 176.300 0.105 0.000 0.982 383 D CA 1.015 55.062 54.000 0.079 0.000 0.828 383 D CB -0.383 40.479 40.800 0.104 0.000 0.967 383 D HN 0.405 nan 8.370 nan 0.000 0.464 384 L N 1.028 122.280 121.223 0.048 0.000 2.056 384 L HA -0.097 4.243 4.340 0.000 0.000 0.207 384 L C 2.663 179.582 176.870 0.081 0.000 1.078 384 L CA 0.905 55.825 54.840 0.133 0.000 0.749 384 L CB -0.490 41.628 42.059 0.099 0.000 0.901 384 L HN -0.047 nan 8.230 nan 0.000 0.433 385 A N 0.704 123.381 122.820 -0.239 0.000 1.927 385 A HA -0.252 4.068 4.320 0.000 0.000 0.220 385 A C 2.183 179.910 177.584 0.238 0.000 1.185 385 A CA 2.192 54.181 52.037 -0.080 0.000 0.639 385 A CB -0.773 18.114 19.000 -0.189 0.000 0.820 385 A HN 0.439 nan 8.150 nan 0.000 0.451 386 I N -2.835 117.864 120.570 0.214 0.000 2.339 386 I HA -0.086 4.084 4.170 0.000 0.000 0.245 386 I C 2.306 178.600 176.117 0.295 0.000 1.096 386 I CA 1.030 62.481 61.300 0.252 0.000 1.408 386 I CB -0.541 37.582 38.000 0.206 0.000 1.092 386 I HN 0.337 nan 8.210 nan 0.000 0.423 387 F N 2.505 122.554 119.950 0.166 0.000 2.087 387 F HA -0.302 4.225 4.527 -0.000 0.000 0.299 387 F C 2.369 178.269 175.800 0.168 0.000 1.100 387 F CA 1.738 59.843 58.000 0.175 0.000 1.226 387 F CB -0.298 38.816 39.000 0.190 0.000 0.983 387 F HN -0.083 nan 8.300 nan 0.000 0.479 388 I N 0.603 121.225 120.570 0.086 0.000 2.208 388 I HA -0.278 3.892 4.170 0.000 0.000 0.245 388 I C 2.741 178.902 176.117 0.073 0.000 1.097 388 I CA 1.470 62.761 61.300 -0.014 0.000 1.363 388 I CB -2.227 35.826 38.000 0.089 0.000 1.051 388 I HN 0.259 nan 8.210 nan 0.000 0.413 389 A N 0.450 123.405 122.820 0.226 0.000 1.902 389 A HA -0.130 4.191 4.320 0.000 0.000 0.217 389 A C 2.547 180.182 177.584 0.086 0.000 1.181 389 A CA 1.644 53.792 52.037 0.185 0.000 0.623 389 A CB -0.950 18.178 19.000 0.213 0.000 0.818 389 A HN 0.236 nan 8.150 nan 0.000 0.443 390 V N 0.274 120.231 119.914 0.071 0.000 2.324 390 V HA -0.318 3.803 4.120 0.000 0.000 0.250 390 V C 2.420 178.493 176.094 -0.036 0.000 1.060 390 V CA 2.213 64.540 62.300 0.045 0.000 1.042 390 V CB -0.734 31.152 31.823 0.106 0.000 0.650 390 V HN 0.584 nan 8.190 nan 0.000 0.450 391 I N -0.650 119.813 120.570 -0.177 0.000 2.179 391 I HA -0.237 3.934 4.170 0.000 0.000 0.242 391 I C 2.352 178.437 176.117 -0.054 0.000 1.088 391 I CA 1.298 62.486 61.300 -0.185 0.000 1.357 391 I CB -0.376 37.415 38.000 -0.349 0.000 1.051 391 I HN 0.212 nan 8.210 nan 0.000 0.409 392 I N 0.358 120.918 120.570 -0.016 0.000 2.151 392 I HA -0.251 3.920 4.170 0.000 0.000 0.243 392 I C 1.592 177.780 176.117 0.119 0.000 1.080 392 I CA 1.441 62.770 61.300 0.050 0.000 1.339 392 I CB -1.049 36.957 38.000 0.010 0.000 1.039 392 I HN 0.168 nan 8.210 nan 0.000 0.409 393 L N 1.822 123.111 121.223 0.110 0.000 2.873 393 L HA 0.119 4.459 4.340 0.000 0.000 0.236 393 L C 0.221 177.145 176.870 0.090 0.000 1.375 393 L CA 0.398 55.318 54.840 0.132 0.000 1.239 393 L CB -1.349 40.789 42.059 0.131 0.000 1.603 393 L HN 0.078 nan 8.230 nan 0.000 0.430 394 S N -0.131 115.618 115.700 0.083 0.000 2.422 394 S HA 0.388 4.858 4.470 0.000 0.000 0.298 394 S C 1.279 175.914 174.600 0.059 0.000 1.118 394 S CA -0.450 57.787 58.200 0.061 0.000 1.083 394 S CB 1.646 64.877 63.200 0.051 0.000 0.971 394 S HN 0.565 nan 8.310 nan 0.000 0.478 395 G N 1.519 110.346 108.800 0.046 0.000 3.124 395 G HA2 -0.017 3.943 3.960 0.000 0.000 0.212 395 G HA3 -0.017 3.943 3.960 0.000 0.000 0.212 395 G C 0.633 175.544 174.900 0.019 0.000 1.181 395 G CA -0.111 45.007 45.100 0.031 0.000 0.803 395 G HN 0.761 nan 8.290 nan 0.000 0.529 396 D N -0.578 119.839 120.400 0.027 0.000 2.398 396 D HA 0.048 4.688 4.640 0.000 0.000 0.210 396 D C 0.735 177.035 176.300 0.001 0.000 1.094 396 D CA -0.500 53.512 54.000 0.019 0.000 0.839 396 D CB 0.149 40.971 40.800 0.037 0.000 0.963 396 D HN -0.124 nan 8.370 nan 0.000 0.506 397 R N 1.760 122.255 120.500 -0.008 0.000 2.698 397 R HA 0.249 4.589 4.340 0.000 0.000 0.266 397 R C -2.246 173.882 176.300 -0.287 0.000 1.026 397 R CA -1.681 54.339 56.100 -0.134 0.000 1.102 397 R CB -1.044 29.213 30.300 -0.072 0.000 0.978 397 R HN 0.140 nan 8.270 nan 0.000 0.436 398 P HA 0.124 nan 4.420 nan 0.000 0.271 398 P C 0.479 177.606 177.300 -0.289 0.000 1.220 398 P CA 0.390 63.231 63.100 -0.432 0.000 0.768 398 P CB 0.636 32.006 31.700 -0.550 0.000 0.848 399 G N 2.039 110.752 108.800 -0.146 0.000 2.132 399 G HA2 -0.227 3.734 3.960 0.000 0.000 0.234 399 G HA3 -0.227 3.734 3.960 0.000 0.000 0.234 399 G C -0.112 174.764 174.900 -0.041 0.000 0.989 399 G CA -0.504 44.555 45.100 -0.069 0.000 0.676 399 G HN 0.448 nan 8.290 nan 0.000 0.522 400 L N 0.199 121.391 121.223 -0.052 0.000 2.397 400 L HA 0.381 4.722 4.340 0.000 0.000 0.271 400 L C 2.047 178.902 176.870 -0.025 0.000 1.148 400 L CA -0.658 54.165 54.840 -0.028 0.000 0.825 400 L CB 0.803 42.846 42.059 -0.026 0.000 1.117 400 L HN 0.102 nan 8.230 nan 0.000 0.456 401 L N 2.157 123.367 121.223 -0.021 0.000 2.071 401 L HA 0.018 4.358 4.340 0.000 0.000 0.201 401 L C 0.345 177.203 176.870 -0.020 0.000 1.076 401 L CA 1.005 55.833 54.840 -0.021 0.000 0.755 401 L CB -0.094 41.952 42.059 -0.021 0.000 0.915 401 L HN 0.668 nan 8.230 nan 0.000 0.445 402 N N -0.656 118.030 118.700 -0.023 0.000 2.626 402 N HA 0.202 4.943 4.740 0.000 0.000 0.242 402 N C 0.459 175.959 175.510 -0.017 0.000 1.005 402 N CA -0.339 52.699 53.050 -0.020 0.000 0.905 402 N CB 2.285 40.757 38.487 -0.025 0.000 1.128 402 N HN -0.142 nan 8.380 nan 0.000 0.512 403 V N 2.171 122.078 119.914 -0.011 0.000 2.379 403 V HA -0.188 3.932 4.120 0.000 0.000 0.245 403 V C 2.449 178.544 176.094 0.003 0.000 1.044 403 V CA 1.504 63.801 62.300 -0.004 0.000 1.036 403 V CB -0.256 31.565 31.823 -0.004 0.000 0.664 403 V HN 0.665 nan 8.190 nan 0.000 0.453 404 K N 0.592 120.992 120.400 0.001 0.000 2.009 404 K HA -0.154 4.166 4.320 0.000 0.000 0.210 404 K C -0.101 176.503 176.600 0.007 0.000 1.049 404 K CA 1.989 58.279 56.287 0.006 0.000 0.929 404 K CB -1.244 31.258 32.500 0.004 0.000 0.714 404 K HN 0.411 nan 8.250 nan 0.000 0.440 405 P HA -0.153 nan 4.420 nan 0.000 0.219 405 P C 1.471 178.776 177.300 0.007 0.000 1.146 405 P CA 1.319 64.418 63.100 -0.001 0.000 0.808 405 P CB -0.098 31.593 31.700 -0.015 0.000 0.779 406 I N 0.245 120.820 120.570 0.008 0.000 2.286 406 I HA -0.176 3.994 4.170 0.000 0.000 0.245 406 I C 2.470 178.613 176.117 0.043 0.000 1.104 406 I CA 1.358 62.675 61.300 0.028 0.000 1.397 406 I CB -0.645 37.371 38.000 0.027 0.000 1.072 406 I HN -0.060 nan 8.210 nan 0.000 0.417 407 E N 0.660 120.881 120.200 0.035 0.000 2.150 407 E HA -0.211 4.139 4.350 0.000 0.000 0.193 407 E C 1.528 178.154 176.600 0.043 0.000 0.985 407 E CA 1.079 57.503 56.400 0.041 0.000 0.814 407 E CB -0.061 29.659 29.700 0.033 0.000 0.752 407 E HN 0.451 nan 8.360 nan 0.000 0.466 408 D N 0.732 121.153 120.400 0.035 0.000 2.117 408 D HA -0.097 4.543 4.640 0.000 0.000 0.198 408 D C 1.991 178.316 176.300 0.042 0.000 0.982 408 D CA 0.789 54.809 54.000 0.033 0.000 0.828 408 D CB -0.101 40.713 40.800 0.022 0.000 0.967 408 D HN 0.188 nan 8.370 nan 0.000 0.464 409 I N 0.671 121.269 120.570 0.047 0.000 2.179 409 I HA -0.260 3.910 4.170 0.000 0.000 0.242 409 I C 2.566 178.727 176.117 0.074 0.000 1.088 409 I CA 1.038 62.373 61.300 0.060 0.000 1.357 409 I CB -0.315 37.729 38.000 0.073 0.000 1.051 409 I HN -0.020 nan 8.210 nan 0.000 0.409 410 Q N 0.719 120.567 119.800 0.079 0.000 2.226 410 Q HA -0.268 4.072 4.340 0.000 0.000 0.204 410 Q C 1.928 177.987 176.000 0.098 0.000 0.975 410 Q CA 1.616 57.474 55.803 0.091 0.000 0.866 410 Q CB -0.106 28.682 28.738 0.085 0.000 0.915 410 Q HN 0.515 nan 8.270 nan 0.000 0.440 411 D N 0.168 120.617 120.400 0.082 0.000 2.078 411 D HA -0.191 4.449 4.640 0.000 0.000 0.193 411 D C 1.233 177.582 176.300 0.080 0.000 0.990 411 D CA 1.358 55.408 54.000 0.083 0.000 0.827 411 D CB -0.007 40.830 40.800 0.062 0.000 0.975 411 D HN 0.306 nan 8.370 nan 0.000 0.451 412 N N 0.632 119.371 118.700 0.064 0.000 2.149 412 N HA -0.134 4.606 4.740 0.000 0.000 0.188 412 N C 2.182 177.733 175.510 0.069 0.000 1.019 412 N CA 0.640 53.723 53.050 0.054 0.000 0.857 412 N CB -0.537 37.975 38.487 0.041 0.000 0.997 412 N HN 0.373 nan 8.380 nan 0.000 0.426 413 L N 0.363 121.641 121.223 0.092 0.000 2.179 413 L HA 0.025 4.366 4.340 0.000 0.000 0.208 413 L C 2.215 179.173 176.870 0.147 0.000 1.096 413 L CA 0.360 55.268 54.840 0.114 0.000 0.779 413 L CB -0.389 41.745 42.059 0.126 0.000 0.922 413 L HN 0.047 nan 8.230 nan 0.000 0.443 414 L N -0.475 120.853 121.223 0.176 0.000 2.012 414 L HA -0.258 4.082 4.340 0.000 0.000 0.210 414 L C 2.767 179.701 176.870 0.107 0.000 1.073 414 L CA 1.505 56.507 54.840 0.270 0.000 0.748 414 L CB -0.591 41.664 42.059 0.327 0.000 0.891 414 L HN 0.329 nan 8.230 nan 0.000 0.431 415 Q N -0.220 119.606 119.800 0.042 0.000 2.061 415 Q HA -0.220 4.121 4.340 0.000 0.000 0.204 415 Q C 2.434 178.382 176.000 -0.086 0.000 0.984 415 Q CA 1.661 57.431 55.803 -0.054 0.000 0.846 415 Q CB -0.418 28.311 28.738 -0.016 0.000 0.902 415 Q HN 0.575 nan 8.270 nan 0.000 0.421 416 A N 1.159 123.969 122.820 -0.016 0.000 1.858 416 A HA -0.194 4.126 4.320 0.000 0.000 0.216 416 A C 2.110 179.686 177.584 -0.012 0.000 1.190 416 A CA 1.377 53.413 52.037 -0.002 0.000 0.617 416 A CB -0.773 18.255 19.000 0.047 0.000 0.827 416 A HN 0.339 nan 8.150 nan 0.000 0.443 417 L N 0.212 121.455 121.223 0.033 0.000 1.989 417 L HA -0.212 4.128 4.340 0.000 0.000 0.211 417 L C 2.330 179.124 176.870 -0.126 0.000 1.071 417 L CA 2.856 57.740 54.840 0.074 0.000 0.749 417 L CB -0.862 41.368 42.059 0.286 0.000 0.890 417 L HN 0.640 nan 8.230 nan 0.000 0.431 418 E N -0.891 118.978 120.200 -0.551 0.000 2.049 418 E HA -0.307 4.044 4.350 0.000 0.000 0.198 418 E C 2.216 178.610 176.600 -0.345 0.000 1.007 418 E CA 1.923 57.805 56.400 -0.862 0.000 0.809 418 E CB -0.362 28.645 29.700 -1.156 0.000 0.749 418 E HN 0.432 nan 8.360 nan 0.000 0.450 419 L N 1.174 122.261 121.223 -0.226 0.000 2.083 419 L HA -0.204 4.136 4.340 0.000 0.000 0.209 419 L C 2.450 179.271 176.870 -0.083 0.000 1.083 419 L CA 2.092 56.858 54.840 -0.124 0.000 0.752 419 L CB -0.766 41.240 42.059 -0.088 0.000 0.899 419 L HN 0.207 nan 8.230 nan 0.000 0.433 420 Q N -0.214 119.549 119.800 -0.063 0.000 2.002 420 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 420 Q C 2.098 178.085 176.000 -0.022 0.000 0.988 420 Q CA 2.452 58.235 55.803 -0.033 0.000 0.843 420 Q CB -0.645 28.096 28.738 0.006 0.000 0.908 420 Q HN 0.603 nan 8.270 nan 0.000 0.420 421 L N 0.007 121.246 121.223 0.026 0.000 2.046 421 L HA -0.182 4.159 4.340 0.000 0.000 0.208 421 L C 2.435 179.343 176.870 0.064 0.000 1.077 421 L CA 1.688 56.599 54.840 0.117 0.000 0.747 421 L CB -0.520 41.620 42.059 0.135 0.000 0.896 421 L HN 0.219 nan 8.230 nan 0.000 0.432 422 K N 0.111 120.508 120.400 -0.004 0.000 2.152 422 K HA -0.145 4.176 4.320 0.000 0.000 0.206 422 K C 2.020 178.604 176.600 -0.026 0.000 1.048 422 K CA 1.164 57.443 56.287 -0.013 0.000 0.933 422 K CB -0.072 32.404 32.500 -0.040 0.000 0.721 422 K HN 0.275 nan 8.250 nan 0.000 0.447 423 L N -0.061 121.131 121.223 -0.052 0.000 2.316 423 L HA -0.004 4.336 4.340 0.000 0.000 0.207 423 L C 1.970 178.771 176.870 -0.115 0.000 1.070 423 L CA 0.378 55.176 54.840 -0.070 0.000 0.820 423 L CB -0.010 42.006 42.059 -0.071 0.000 0.992 423 L HN 0.122 nan 8.230 nan 0.000 0.466 424 N N -0.860 117.735 118.700 -0.175 0.000 2.415 424 N HA -0.081 4.659 4.740 0.000 0.000 0.176 424 N C 0.354 175.541 175.510 -0.538 0.000 1.042 424 N CA 0.888 53.720 53.050 -0.364 0.000 0.902 424 N CB 0.353 38.577 38.487 -0.440 0.000 0.986 424 N HN 0.232 nan 8.380 nan 0.000 0.447 425 H N -1.030 118.015 119.070 -0.042 0.000 2.712 425 H HA 0.237 4.793 4.556 -0.000 0.000 0.226 425 H C -1.833 173.476 175.328 -0.032 0.000 1.422 425 H CA -1.064 54.960 56.048 -0.040 0.000 1.270 425 H CB 1.310 31.044 29.762 -0.047 0.000 1.891 425 H HN 0.236 nan 8.280 nan 0.000 0.518 426 P HA -0.152 nan 4.420 nan 0.000 0.216 426 P C 1.189 178.503 177.300 0.024 0.000 1.150 426 P CA 1.194 64.304 63.100 0.017 0.000 0.837 426 P CB 0.631 32.326 31.700 -0.008 0.000 0.786 427 E N -0.137 120.080 120.200 0.027 0.000 2.481 427 E HA 0.041 4.391 4.350 0.000 0.000 0.195 427 E C 0.315 176.925 176.600 0.017 0.000 1.047 427 E CA 0.400 56.811 56.400 0.018 0.000 0.867 427 E CB -0.240 29.467 29.700 0.012 0.000 0.858 427 E HN 0.253 nan 8.360 nan 0.000 0.513 428 S N 1.406 117.123 115.700 0.029 0.000 2.592 428 S HA 0.135 4.606 4.470 0.000 0.000 0.305 428 S C 0.164 174.769 174.600 0.009 0.000 1.118 428 S CA -0.371 57.830 58.200 0.001 0.000 1.075 428 S CB 0.804 63.981 63.200 -0.037 0.000 1.107 428 S HN 0.007 nan 8.310 nan 0.000 0.503 429 S N 3.506 119.209 115.700 0.005 0.000 2.673 429 S HA -0.068 4.402 4.470 0.000 0.000 0.308 429 S C 0.860 175.468 174.600 0.013 0.000 1.246 429 S CA 0.265 58.471 58.200 0.011 0.000 1.077 429 S CB -0.201 63.002 63.200 0.005 0.000 0.814 429 S HN 0.675 nan 8.310 nan 0.000 0.503 430 Q N 1.486 121.307 119.800 0.035 0.000 2.481 430 Q HA -0.213 4.127 4.340 0.000 0.000 0.272 430 Q C 0.564 176.590 176.000 0.044 0.000 1.157 430 Q CA 0.778 56.612 55.803 0.052 0.000 0.935 430 Q CB -1.977 26.783 28.738 0.035 0.000 1.338 430 Q HN 0.807 nan 8.270 nan 0.000 0.494 431 L N -0.372 120.873 121.223 0.038 0.000 2.012 431 L HA -0.140 4.200 4.340 0.000 0.000 0.210 431 L C 1.882 178.790 176.870 0.065 0.000 1.073 431 L CA 2.430 57.270 54.840 0.001 0.000 0.748 431 L CB -0.665 41.371 42.059 -0.038 0.000 0.891 431 L HN 0.398 nan 8.230 nan 0.000 0.431 432 F N 0.648 120.583 119.950 -0.025 0.000 2.045 432 F HA -0.360 4.167 4.527 -0.000 0.000 0.297 432 F C 2.373 178.181 175.800 0.013 0.000 1.114 432 F CA 1.981 59.983 58.000 0.004 0.000 1.207 432 F CB -1.148 37.868 39.000 0.027 0.000 0.964 432 F HN 0.198 nan 8.300 nan 0.000 0.486 433 A N 0.017 122.807 122.820 -0.051 0.000 1.908 433 A HA -0.235 4.085 4.320 0.000 0.000 0.218 433 A C 2.308 179.827 177.584 -0.109 0.000 1.181 433 A CA 2.028 53.975 52.037 -0.149 0.000 0.627 433 A CB -0.728 18.248 19.000 -0.041 0.000 0.818 433 A HN 0.511 nan 8.150 nan 0.000 0.445 434 K N -1.046 119.316 120.400 -0.063 0.000 2.057 434 K HA -0.098 4.222 4.320 0.000 0.000 0.206 434 K C 1.928 178.486 176.600 -0.070 0.000 1.050 434 K CA 1.262 57.513 56.287 -0.060 0.000 0.935 434 K CB -0.396 32.063 32.500 -0.069 0.000 0.715 434 K HN 0.381 nan 8.250 nan 0.000 0.439 435 L N 1.740 122.901 121.223 -0.104 0.000 2.017 435 L HA -0.148 4.192 4.340 0.000 0.000 0.208 435 L C 1.945 178.806 176.870 -0.016 0.000 1.073 435 L CA 1.551 56.308 54.840 -0.138 0.000 0.745 435 L CB -0.516 41.426 42.059 -0.195 0.000 0.894 435 L HN 0.124 nan 8.230 nan 0.000 0.432 436 L N -1.168 120.021 121.223 -0.057 0.000 2.083 436 L HA -0.231 4.109 4.340 0.000 0.000 0.209 436 L C 2.591 179.491 176.870 0.049 0.000 1.083 436 L CA 1.172 56.014 54.840 0.002 0.000 0.752 436 L CB -0.614 41.325 42.059 -0.199 0.000 0.899 436 L HN 0.388 nan 8.230 nan 0.000 0.433 437 Q N -0.122 119.685 119.800 0.012 0.000 2.181 437 Q HA -0.190 4.150 4.340 0.000 0.000 0.205 437 Q C 2.001 178.062 176.000 0.102 0.000 0.980 437 Q CA 1.002 56.830 55.803 0.041 0.000 0.862 437 Q CB -0.024 28.724 28.738 0.017 0.000 0.905 437 Q HN 0.276 nan 8.270 nan 0.000 0.429 438 K N 0.377 120.869 120.400 0.153 0.000 2.360 438 K HA -0.057 4.264 4.320 0.000 0.000 0.201 438 K C 1.655 178.436 176.600 0.302 0.000 1.046 438 K CA 0.877 57.325 56.287 0.269 0.000 0.945 438 K CB -0.134 32.594 32.500 0.379 0.000 0.750 438 K HN 0.313 nan 8.250 nan 0.000 0.464 439 M N 0.244 120.003 119.600 0.264 0.000 2.296 439 M HA -0.147 4.333 4.480 0.000 0.000 0.265 439 M C 2.131 178.476 176.300 0.077 0.000 1.064 439 M CA 1.608 57.022 55.300 0.190 0.000 1.109 439 M CB -0.179 32.526 32.600 0.175 0.000 1.396 439 M HN 0.211 nan 8.290 nan 0.000 0.430 440 T N -1.557 113.043 114.554 0.077 0.000 2.851 440 T HA -0.122 4.228 4.350 0.000 0.000 0.262 440 T C 1.074 175.800 174.700 0.043 0.000 1.043 440 T CA 1.835 63.960 62.100 0.042 0.000 1.140 440 T CB -0.379 68.514 68.868 0.043 0.000 0.872 440 T HN 0.312 nan 8.240 nan 0.000 0.446 441 D N 1.347 121.803 120.400 0.094 0.000 2.149 441 D HA -0.094 4.547 4.640 0.000 0.000 0.194 441 D C 2.045 178.336 176.300 -0.016 0.000 1.001 441 D CA 1.263 55.331 54.000 0.112 0.000 0.849 441 D CB -0.426 40.546 40.800 0.286 0.000 0.939 441 D HN 0.359 nan 8.370 nan 0.000 0.449 442 L N 0.189 121.369 121.223 -0.073 0.000 2.017 442 L HA -0.122 4.218 4.340 0.000 0.000 0.208 442 L C 2.521 179.282 176.870 -0.181 0.000 1.073 442 L CA 1.142 55.824 54.840 -0.263 0.000 0.745 442 L CB -0.216 41.733 42.059 -0.184 0.000 0.894 442 L HN 0.023 nan 8.230 nan 0.000 0.432 443 R N -0.525 119.891 120.500 -0.139 0.000 2.105 443 R HA -0.235 4.105 4.340 0.000 0.000 0.239 443 R C 2.210 178.462 176.300 -0.081 0.000 1.135 443 R CA 1.483 57.481 56.100 -0.170 0.000 0.967 443 R CB -0.366 29.833 30.300 -0.168 0.000 0.861 443 R HN 0.318 nan 8.270 nan 0.000 0.442 444 Q N 1.086 120.858 119.800 -0.048 0.000 2.046 444 Q HA -0.085 4.255 4.340 0.000 0.000 0.200 444 Q C 1.947 177.927 176.000 -0.032 0.000 0.975 444 Q CA 1.343 57.137 55.803 -0.015 0.000 0.836 444 Q CB -0.110 28.631 28.738 0.005 0.000 0.896 444 Q HN 0.157 nan 8.270 nan 0.000 0.428 445 I N -0.016 120.495 120.570 -0.098 0.000 2.264 445 I HA -0.216 3.955 4.170 0.000 0.000 0.248 445 I C 2.159 178.222 176.117 -0.090 0.000 1.111 445 I CA 0.832 62.033 61.300 -0.164 0.000 1.382 445 I CB -1.166 36.603 38.000 -0.386 0.000 1.060 445 I HN 0.102 nan 8.210 nan 0.000 0.418 446 V N 1.015 120.920 119.914 -0.016 0.000 2.283 446 V HA -0.251 3.869 4.120 0.000 0.000 0.243 446 V C 2.722 178.897 176.094 0.135 0.000 1.039 446 V CA 2.287 64.653 62.300 0.110 0.000 1.016 446 V CB -1.249 30.604 31.823 0.049 0.000 0.650 446 V HN 0.559 nan 8.190 nan 0.000 0.449 447 T N -1.059 113.557 114.554 0.103 0.000 2.699 447 T HA -0.325 4.025 4.350 0.000 0.000 0.268 447 T C 1.747 176.502 174.700 0.092 0.000 1.036 447 T CA 2.064 64.236 62.100 0.121 0.000 1.147 447 T CB -0.459 68.476 68.868 0.113 0.000 0.862 447 T HN 0.625 nan 8.240 nan 0.000 0.446 448 E N 0.302 120.545 120.200 0.071 0.000 2.106 448 E HA -0.235 4.115 4.350 0.000 0.000 0.192 448 E C 2.176 178.826 176.600 0.083 0.000 0.984 448 E CA 1.051 57.481 56.400 0.050 0.000 0.806 448 E CB -0.264 29.451 29.700 0.024 0.000 0.750 448 E HN 0.846 nan 8.360 nan 0.000 0.458 449 H N -0.481 118.618 119.070 0.049 0.000 2.389 449 H HA -0.053 4.503 4.556 0.000 0.000 0.299 449 H C 1.896 177.336 175.328 0.186 0.000 1.081 449 H CA 1.757 57.901 56.048 0.160 0.000 1.345 449 H CB 0.043 29.915 29.762 0.183 0.000 1.393 449 H HN 0.033 nan 8.280 nan 0.000 0.520 450 V N 0.846 120.885 119.914 0.207 0.000 2.343 450 V HA -0.272 3.848 4.120 0.000 0.000 0.247 450 V C 2.274 178.383 176.094 0.024 0.000 1.051 450 V CA 2.099 64.472 62.300 0.122 0.000 1.036 450 V CB -0.530 31.369 31.823 0.127 0.000 0.654 450 V HN 0.548 nan 8.190 nan 0.000 0.451 451 Q N -0.700 119.104 119.800 0.006 0.000 2.030 451 Q HA -0.265 4.076 4.340 0.000 0.000 0.204 451 Q C 2.296 178.233 176.000 -0.104 0.000 0.986 451 Q CA 1.980 57.757 55.803 -0.043 0.000 0.843 451 Q CB -0.423 28.294 28.738 -0.035 0.000 0.904 451 Q HN 0.491 nan 8.270 nan 0.000 0.420 452 L N 0.452 121.588 121.223 -0.145 0.000 2.046 452 L HA -0.167 4.173 4.340 0.000 0.000 0.208 452 L C 1.941 178.644 176.870 -0.279 0.000 1.077 452 L CA 1.468 56.141 54.840 -0.280 0.000 0.747 452 L CB -0.581 41.221 42.059 -0.428 0.000 0.896 452 L HN 0.201 nan 8.230 nan 0.000 0.432 453 L N -0.625 120.509 121.223 -0.150 0.000 2.079 453 L HA -0.239 4.101 4.340 0.000 0.000 0.210 453 L C 2.626 179.434 176.870 -0.104 0.000 1.081 453 L CA 1.667 56.500 54.840 -0.013 0.000 0.752 453 L CB -1.198 40.924 42.059 0.104 0.000 0.896 453 L HN 0.458 nan 8.230 nan 0.000 0.433 454 Q N -1.702 118.015 119.800 -0.138 0.000 2.119 454 Q HA -0.143 4.197 4.340 0.000 0.000 0.201 454 Q C 2.290 178.203 176.000 -0.145 0.000 0.972 454 Q CA 1.283 56.994 55.803 -0.154 0.000 0.847 454 Q CB -0.073 28.593 28.738 -0.120 0.000 0.903 454 Q HN 0.322 nan 8.270 nan 0.000 0.433 455 V N 0.820 120.638 119.914 -0.161 0.000 2.261 455 V HA -0.265 3.855 4.120 0.000 0.000 0.246 455 V C 2.125 178.096 176.094 -0.206 0.000 1.047 455 V CA 1.295 63.488 62.300 -0.178 0.000 1.015 455 V CB -0.452 31.248 31.823 -0.204 0.000 0.642 455 V HN 0.374 nan 8.190 nan 0.000 0.446 456 I N 0.188 120.604 120.570 -0.257 0.000 2.091 456 I HA -0.302 3.868 4.170 0.000 0.000 0.239 456 I C 2.444 178.455 176.117 -0.176 0.000 1.061 456 I CA 1.991 63.118 61.300 -0.289 0.000 1.317 456 I CB -1.215 36.601 38.000 -0.307 0.000 1.031 456 I HN 0.337 nan 8.210 nan 0.000 0.401 457 K N 0.391 120.718 120.400 -0.122 0.000 2.209 457 K HA -0.194 4.126 4.320 0.000 0.000 0.204 457 K C 2.169 178.719 176.600 -0.083 0.000 1.048 457 K CA 1.039 57.276 56.287 -0.083 0.000 0.940 457 K CB 0.084 32.523 32.500 -0.101 0.000 0.729 457 K HN 0.083 nan 8.250 nan 0.000 0.451 458 K N 0.079 120.419 120.400 -0.100 0.000 2.243 458 K HA -0.043 4.277 4.320 0.000 0.000 0.201 458 K C 1.537 178.091 176.600 -0.077 0.000 1.051 458 K CA 1.594 57.832 56.287 -0.082 0.000 0.970 458 K CB 0.322 32.772 32.500 -0.084 0.000 0.755 458 K HN 0.282 nan 8.250 nan 0.000 0.465 459 T N -1.954 112.541 114.554 -0.099 0.000 3.001 459 T HA 0.183 4.533 4.350 0.000 0.000 0.251 459 T C 0.619 175.273 174.700 -0.077 0.000 1.040 459 T CA -0.364 61.681 62.100 -0.091 0.000 0.985 459 T CB 0.463 69.264 68.868 -0.112 0.000 1.011 459 T HN -0.076 nan 8.240 nan 0.000 0.509 460 E N 1.666 121.820 120.200 -0.078 0.000 2.330 460 E HA 0.389 4.740 4.350 0.000 0.000 0.256 460 E C -0.304 176.283 176.600 -0.022 0.000 1.146 460 E CA -0.252 56.119 56.400 -0.048 0.000 0.945 460 E CB 1.340 31.010 29.700 -0.049 0.000 1.182 460 E HN 0.177 nan 8.360 nan 0.000 0.480 461 T N -0.127 114.424 114.554 -0.005 0.000 3.658 461 T HA 0.318 4.669 4.350 0.000 0.000 0.245 461 T C -1.514 173.192 174.700 0.009 0.000 1.292 461 T CA -0.556 61.545 62.100 0.002 0.000 1.598 461 T CB -0.458 68.411 68.868 0.001 0.000 0.861 461 T HN 0.332 nan 8.240 nan 0.000 0.663 462 D N 1.590 121.997 120.400 0.012 0.000 2.977 462 D HA 0.539 5.180 4.640 0.000 0.000 0.220 462 D C -0.593 175.734 176.300 0.045 0.000 1.267 462 D CA -0.582 53.432 54.000 0.024 0.000 0.884 462 D CB 1.363 42.172 40.800 0.015 0.000 1.667 462 D HN 0.162 nan 8.370 nan 0.000 0.536 463 M N 1.186 120.819 119.600 0.054 0.000 2.796 463 M HA 0.527 5.007 4.480 0.000 0.000 0.303 463 M C -0.428 175.919 176.300 0.078 0.000 1.240 463 M CA -0.760 54.579 55.300 0.064 0.000 0.831 463 M CB 1.427 34.054 32.600 0.046 0.000 1.750 463 M HN 0.522 nan 8.290 nan 0.000 0.484 464 S N 1.307 117.054 115.700 0.079 0.000 3.530 464 S HA -0.103 4.367 4.470 0.000 0.000 0.618 464 S C -1.259 173.400 174.600 0.098 0.000 0.591 464 S CA 0.007 58.250 58.200 0.072 0.000 1.420 464 S CB -0.722 62.506 63.200 0.047 0.000 0.954 464 S HN 0.500 nan 8.310 nan 0.000 0.956 465 L N 4.498 125.790 121.223 0.115 0.000 2.257 465 L HA 0.629 4.969 4.340 0.000 0.000 0.257 465 L C 0.706 177.641 176.870 0.108 0.000 1.033 465 L CA -1.049 53.892 54.840 0.169 0.000 0.835 465 L CB 0.533 42.754 42.059 0.270 0.000 1.398 465 L HN 0.516 nan 8.230 nan 0.000 0.429 466 H N 1.642 120.769 119.070 0.094 0.000 3.082 466 H HA 0.060 4.615 4.556 -0.002 0.000 0.275 466 H C -1.674 173.656 175.328 0.002 0.000 1.032 466 H CA -0.830 55.242 56.048 0.040 0.000 1.477 466 H CB 1.031 30.801 29.762 0.014 0.000 1.520 466 H HN 0.322 nan 8.280 nan 0.000 0.521 467 P HA -0.136 nan 4.420 nan 0.000 0.225 467 P C 1.712 179.007 177.300 -0.008 0.000 1.148 467 P CA 0.325 63.437 63.100 0.020 0.000 0.779 467 P CB 0.319 32.020 31.700 0.002 0.000 0.780 468 L N 0.277 121.508 121.223 0.012 0.000 1.933 468 L HA -0.168 4.173 4.340 0.000 0.000 0.220 468 L C 1.447 178.247 176.870 -0.116 0.000 1.078 468 L CA 1.949 56.764 54.840 -0.041 0.000 0.773 468 L CB -1.088 40.946 42.059 -0.041 0.000 0.890 468 L HN -0.083 nan 8.230 nan 0.000 0.434 469 L N -2.246 118.867 121.223 -0.183 0.000 2.805 469 L HA 0.213 4.554 4.340 0.000 0.000 0.237 469 L C 1.567 178.006 176.870 -0.719 0.000 1.252 469 L CA 0.329 54.963 54.840 -0.344 0.000 1.064 469 L CB -0.353 41.546 42.059 -0.266 0.000 1.361 469 L HN 0.306 nan 8.230 nan 0.000 0.474 470 Q N 1.137 120.691 119.800 -0.410 0.000 2.134 470 Q HA -0.061 4.279 4.340 0.000 0.000 0.195 470 Q C 1.979 177.926 176.000 -0.088 0.000 0.958 470 Q CA 1.471 57.101 55.803 -0.289 0.000 0.840 470 Q CB 0.107 28.832 28.738 -0.023 0.000 0.918 470 Q HN 0.832 nan 8.270 nan 0.000 0.467 471 E N 0.662 120.825 120.200 -0.062 0.000 2.358 471 E HA -0.075 4.275 4.350 0.000 0.000 0.195 471 E C 1.558 178.140 176.600 -0.030 0.000 1.010 471 E CA 0.437 56.833 56.400 -0.007 0.000 0.856 471 E CB -0.173 29.526 29.700 -0.003 0.000 0.795 471 E HN 0.351 nan 8.360 nan 0.000 0.504 472 I N 0.684 121.183 120.570 -0.120 0.000 3.444 472 I HA -0.106 4.065 4.170 0.000 0.000 0.287 472 I C 0.851 176.918 176.117 -0.084 0.000 1.302 472 I CA 0.165 61.385 61.300 -0.133 0.000 1.368 472 I CB -0.262 37.630 38.000 -0.179 0.000 1.048 472 I HN -0.069 nan 8.210 nan 0.000 0.487 473 Y N 0.968 121.270 120.300 0.004 0.000 2.578 473 Y HA 0.029 4.580 4.550 0.001 0.000 0.297 473 Y C 1.415 177.320 175.900 0.008 0.000 1.176 473 Y CA 0.066 58.174 58.100 0.013 0.000 1.315 473 Y CB -0.481 38.001 38.460 0.036 0.000 1.031 473 Y HN -0.020 nan 8.280 nan 0.000 0.524 474 K N 1.889 122.366 120.400 0.130 0.000 2.268 474 K HA 0.054 4.374 4.320 0.000 0.000 0.276 474 K C -0.801 175.850 176.600 0.085 0.000 1.080 474 K CA -0.031 56.311 56.287 0.092 0.000 0.910 474 K CB 0.031 32.572 32.500 0.069 0.000 1.163 474 K HN 0.296 nan 8.250 nan 0.000 0.465 475 D N 3.553 124.001 120.400 0.080 0.000 3.082 475 D HA -0.244 4.396 4.640 0.000 0.000 0.234 475 D C 0.071 176.460 176.300 0.149 0.000 1.159 475 D CA 0.662 54.710 54.000 0.081 0.000 0.875 475 D CB -0.664 40.176 40.800 0.067 0.000 0.946 475 D HN 0.515 nan 8.370 nan 0.000 0.411 476 L N -0.717 120.570 121.223 0.107 0.000 2.849 476 L HA 0.490 4.830 4.340 0.000 0.000 0.230 476 L C 0.641 177.539 176.870 0.047 0.000 1.589 476 L CA -0.827 54.093 54.840 0.132 0.000 1.664 476 L CB 0.498 42.587 42.059 0.051 0.000 2.392 476 L HN 0.022 nan 8.230 nan 0.000 0.586 477 Y N 0.000 120.382 120.300 0.137 0.000 2.660 477 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 477 Y CA 0.000 58.157 58.100 0.096 0.000 1.940 477 Y CB 0.000 38.517 38.460 0.094 0.000 1.050 477 Y HN 0.000 nan 8.280 nan 0.000 0.758