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 1mzn_1_A DATA FIRST_RESID 227 DATA SEQUENCE NEDMPVERIL EAELAVEPKT ETYVEANXXX XXXXXNDPVT NICQAADKQL DATA SEQUENCE FTLVEWAKRI PHFSELPLDD QVILLRAGWN ELLIASFSHR SIAVKDGILL DATA SEQUENCE ATGLHVHRNS AHSAGVGAIF DRVLTELVSK MRDMQMDKTE LGCLRAIVLF DATA SEQUENCE NPDSKGLSNP AEVEALREKV YASLEAYCKH KYPEQPGRFA KLLLRLPALR DATA SEQUENCE SIGLKCLEHL FFFKLIGDTP IDTFLMEMLE AP 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 227 N HA 0.000 nan 4.740 nan 0.000 0.220 227 N C 0.000 175.516 175.510 0.010 0.000 1.280 227 N CA 0.000 53.057 53.050 0.011 0.000 0.885 227 N CB 0.000 38.496 38.487 0.015 0.000 1.341 228 E N 0.058 120.263 120.200 0.009 0.000 2.028 228 E HA -0.115 4.038 4.350 -0.328 0.000 0.190 228 E C 1.505 178.126 176.600 0.035 0.000 0.984 228 E CA 1.660 58.068 56.400 0.013 0.000 0.800 228 E CB -0.566 29.138 29.700 0.007 0.000 0.758 228 E HN 0.609 nan 8.360 nan 0.000 0.448 229 D N -2.021 118.407 120.400 0.046 0.000 2.323 229 D HA 0.081 4.524 4.640 -0.328 0.000 0.209 229 D C 0.452 176.857 176.300 0.175 0.000 0.973 229 D CA 0.608 54.677 54.000 0.116 0.000 0.874 229 D CB 0.327 41.149 40.800 0.036 0.000 0.930 229 D HN 0.302 nan 8.370 nan 0.000 0.521 230 M N 0.270 119.920 119.600 0.084 0.000 2.400 230 M HA 0.357 4.640 4.480 -0.328 0.000 0.241 230 M C -2.787 173.534 176.300 0.035 0.000 1.158 230 M CA -2.369 52.977 55.300 0.077 0.000 0.613 230 M CB 1.771 34.416 32.600 0.075 0.000 1.615 230 M HN -0.346 nan 8.290 nan 0.000 0.371 231 P HA 0.066 nan 4.420 nan 0.000 0.271 231 P C 1.207 178.497 177.300 -0.017 0.000 1.233 231 P CA -0.217 62.880 63.100 -0.004 0.000 0.764 231 P CB 0.547 32.238 31.700 -0.015 0.000 0.825 232 V N 1.493 121.394 119.914 -0.022 0.000 2.720 232 V HA -0.237 3.686 4.120 -0.328 0.000 0.256 232 V C 1.554 177.604 176.094 -0.075 0.000 1.082 232 V CA 1.627 63.886 62.300 -0.070 0.000 1.101 232 V CB -1.333 30.408 31.823 -0.137 0.000 0.693 232 V HN 0.273 nan 8.190 nan 0.000 0.479 233 E N 0.651 120.826 120.200 -0.042 0.000 2.110 233 E HA -0.094 4.059 4.350 -0.328 0.000 0.193 233 E C 2.404 178.983 176.600 -0.036 0.000 0.988 233 E CA 1.140 57.522 56.400 -0.031 0.000 0.804 233 E CB -0.317 29.374 29.700 -0.015 0.000 0.745 233 E HN 0.505 nan 8.360 nan 0.000 0.458 234 R N 0.099 120.572 120.500 -0.044 0.000 2.090 234 R HA 0.030 4.173 4.340 -0.328 0.000 0.228 234 R C 2.392 178.649 176.300 -0.071 0.000 1.110 234 R CA 0.809 56.874 56.100 -0.058 0.000 0.973 234 R CB -0.511 29.745 30.300 -0.072 0.000 0.869 234 R HN 0.293 nan 8.270 nan 0.000 0.440 235 I N 0.970 121.500 120.570 -0.066 0.000 2.252 235 I HA -0.250 3.723 4.170 -0.328 0.000 0.245 235 I C 2.560 178.668 176.117 -0.016 0.000 1.102 235 I CA 0.929 62.193 61.300 -0.059 0.000 1.385 235 I CB -0.244 37.736 38.000 -0.033 0.000 1.064 235 I HN 0.107 nan 8.210 nan 0.000 0.414 236 L N 0.800 122.004 121.223 -0.033 0.000 2.046 236 L HA -0.243 3.901 4.340 -0.328 0.000 0.208 236 L C 2.467 179.345 176.870 0.013 0.000 1.077 236 L CA 1.892 56.723 54.840 -0.015 0.000 0.747 236 L CB -0.356 41.681 42.059 -0.036 0.000 0.896 236 L HN 0.322 nan 8.230 nan 0.000 0.432 237 E N -0.137 120.061 120.200 -0.003 0.000 2.085 237 E HA -0.253 3.900 4.350 -0.328 0.000 0.194 237 E C 2.160 178.771 176.600 0.019 0.000 0.994 237 E CA 1.339 57.740 56.400 0.003 0.000 0.801 237 E CB -0.173 29.517 29.700 -0.016 0.000 0.743 237 E HN 0.628 nan 8.360 nan 0.000 0.453 238 A N 1.455 124.273 122.820 -0.003 0.000 1.902 238 A HA -0.226 3.897 4.320 -0.328 0.000 0.217 238 A C 2.012 179.733 177.584 0.227 0.000 1.181 238 A CA 1.296 53.337 52.037 0.007 0.000 0.623 238 A CB -0.296 18.553 19.000 -0.253 0.000 0.818 238 A HN 0.093 nan 8.150 nan 0.000 0.443 239 E N 0.150 120.495 120.200 0.241 0.000 2.031 239 E HA -0.156 3.997 4.350 -0.328 0.000 0.193 239 E C 2.097 178.770 176.600 0.121 0.000 0.994 239 E CA 1.199 57.729 56.400 0.217 0.000 0.800 239 E CB -0.522 29.247 29.700 0.116 0.000 0.752 239 E HN 0.679 nan 8.360 nan 0.000 0.447 240 L N 0.599 121.873 121.223 0.084 0.000 2.127 240 L HA -0.158 3.985 4.340 -0.328 0.000 0.211 240 L C 2.521 179.430 176.870 0.066 0.000 1.089 240 L CA 1.049 55.928 54.840 0.065 0.000 0.757 240 L CB -0.561 41.528 42.059 0.049 0.000 0.899 240 L HN 0.057 nan 8.230 nan 0.000 0.434 241 A N -0.057 122.807 122.820 0.075 0.000 2.019 241 A HA -0.094 4.030 4.320 -0.328 0.000 0.219 241 A C 1.924 179.554 177.584 0.076 0.000 1.164 241 A CA 1.708 53.785 52.037 0.067 0.000 0.644 241 A CB -0.492 18.544 19.000 0.060 0.000 0.805 241 A HN 0.367 nan 8.150 nan 0.000 0.449 242 V N -2.504 117.469 119.914 0.100 0.000 3.319 242 V HA 0.278 4.201 4.120 -0.328 0.000 0.317 242 V C 0.262 176.387 176.094 0.052 0.000 1.411 242 V CA 0.028 62.380 62.300 0.085 0.000 1.112 242 V CB -0.622 31.273 31.823 0.121 0.000 1.031 242 V HN 0.454 nan 8.190 nan 0.000 0.448 243 E N 3.419 123.650 120.200 0.052 0.000 2.344 243 E HA 0.279 4.432 4.350 -0.328 0.000 0.270 243 E C -2.021 174.596 176.600 0.029 0.000 1.021 243 E CA -1.702 54.728 56.400 0.050 0.000 0.887 243 E CB 0.819 30.558 29.700 0.065 0.000 0.997 243 E HN 0.438 nan 8.360 nan 0.000 0.429 244 P HA 0.015 nan 4.420 nan 0.000 0.268 244 P C -1.115 176.121 177.300 -0.108 0.000 1.205 244 P CA 0.203 63.252 63.100 -0.085 0.000 0.771 244 P CB 0.625 32.238 31.700 -0.144 0.000 0.858 245 K N 1.194 121.497 120.400 -0.161 0.000 2.185 245 K HA 0.153 4.277 4.320 -0.328 0.000 0.271 245 K C 1.587 178.098 176.600 -0.149 0.000 1.013 245 K CA -0.369 55.856 56.287 -0.103 0.000 0.943 245 K CB 0.249 32.705 32.500 -0.073 0.000 0.998 245 K HN 0.343 nan 8.250 nan 0.000 0.468 246 T N 2.070 116.644 114.554 0.033 0.000 2.685 246 T HA -0.224 3.929 4.350 -0.328 0.000 0.268 246 T C 1.584 176.329 174.700 0.075 0.000 1.034 246 T CA 2.054 64.248 62.100 0.158 0.000 1.149 246 T CB -0.217 68.729 68.868 0.129 0.000 0.860 246 T HN 0.766 nan 8.240 nan 0.000 0.449 247 E N 0.656 120.858 120.200 0.003 0.000 2.209 247 E HA -0.155 3.998 4.350 -0.328 0.000 0.196 247 E C 1.919 178.491 176.600 -0.046 0.000 0.993 247 E CA 1.510 57.906 56.400 -0.007 0.000 0.819 247 E CB -0.705 28.986 29.700 -0.015 0.000 0.745 247 E HN 0.372 nan 8.360 nan 0.000 0.477 248 T N 0.385 114.848 114.554 -0.152 0.000 2.821 248 T HA -0.125 4.028 4.350 -0.328 0.000 0.267 248 T C 1.383 175.990 174.700 -0.156 0.000 1.046 248 T CA 1.464 63.440 62.100 -0.206 0.000 1.139 248 T CB -0.383 68.275 68.868 -0.350 0.000 0.871 248 T HN 0.354 nan 8.240 nan 0.000 0.454 249 Y N 0.850 121.152 120.300 0.003 0.000 2.184 249 Y HA -0.084 4.265 4.550 -0.335 0.000 0.290 249 Y C 2.701 178.610 175.900 0.014 0.000 1.129 249 Y CA 0.220 58.323 58.100 0.004 0.000 1.144 249 Y CB -0.689 37.769 38.460 -0.004 0.000 0.995 249 Y HN -0.038 nan 8.280 nan 0.000 0.513 250 V N 0.383 120.399 119.914 0.170 0.000 2.287 250 V HA -0.258 3.665 4.120 -0.328 0.000 0.248 250 V C 1.513 177.648 176.094 0.068 0.000 1.053 250 V CA 1.926 64.288 62.300 0.103 0.000 1.027 250 V CB -1.388 30.480 31.823 0.074 0.000 0.646 250 V HN 0.517 nan 8.190 nan 0.000 0.447 251 E N -0.350 119.876 120.200 0.044 0.000 1.795 251 E HA 0.507 4.660 4.350 -0.328 0.000 0.261 251 E C 0.375 176.995 176.600 0.034 0.000 1.238 251 E CA 0.835 57.251 56.400 0.026 0.000 1.001 251 E CB -0.432 29.270 29.700 0.003 0.000 1.065 251 E HN 0.842 nan 8.360 nan 0.000 0.418 252 A N 0.811 123.658 122.820 0.045 0.000 3.539 252 A HA 0.417 4.540 4.320 -0.328 0.000 0.076 252 A C 0.952 178.571 177.584 0.059 0.000 1.305 252 A CA 0.694 52.761 52.037 0.051 0.000 1.241 252 A CB -0.860 18.180 19.000 0.067 0.000 0.927 252 A HN 1.704 nan 8.150 nan 0.000 0.434 263 D N 1.154 121.532 120.400 -0.037 0.000 2.382 263 D HA 0.291 4.734 4.640 -0.328 0.000 0.259 263 D C -1.432 174.823 176.300 -0.074 0.000 1.224 263 D CA -1.436 52.532 54.000 -0.053 0.000 0.894 263 D CB 1.551 42.315 40.800 -0.059 0.000 1.127 263 D HN 0.238 nan 8.370 nan 0.000 0.487 264 P HA -0.213 nan 4.420 nan 0.000 0.214 264 P C 1.429 178.650 177.300 -0.132 0.000 1.163 264 P CA 0.667 63.707 63.100 -0.100 0.000 0.889 264 P CB 0.199 31.831 31.700 -0.114 0.000 0.790 265 V N -0.723 119.084 119.914 -0.179 0.000 2.407 265 V HA -0.243 3.680 4.120 -0.328 0.000 0.248 265 V C 2.305 178.248 176.094 -0.251 0.000 1.055 265 V CA 2.523 64.651 62.300 -0.288 0.000 1.049 265 V CB -1.783 29.706 31.823 -0.556 0.000 0.662 265 V HN 0.214 nan 8.190 nan 0.000 0.455 266 T N 0.324 114.765 114.554 -0.190 0.000 2.746 266 T HA -0.155 3.999 4.350 -0.328 0.000 0.267 266 T C 1.840 176.485 174.700 -0.091 0.000 1.039 266 T CA 1.584 63.605 62.100 -0.131 0.000 1.142 266 T CB -0.358 68.455 68.868 -0.092 0.000 0.866 266 T HN 0.456 nan 8.240 nan 0.000 0.444 267 N N 1.144 119.795 118.700 -0.081 0.000 2.188 267 N HA 0.045 4.588 4.740 -0.328 0.000 0.184 267 N C 1.911 177.383 175.510 -0.063 0.000 1.018 267 N CA 0.864 53.879 53.050 -0.058 0.000 0.858 267 N CB -0.356 38.103 38.487 -0.048 0.000 0.989 267 N HN 0.388 nan 8.380 nan 0.000 0.426 268 I N 0.538 121.056 120.570 -0.087 0.000 2.226 268 I HA -0.256 3.717 4.170 -0.328 0.000 0.245 268 I C 2.080 178.158 176.117 -0.065 0.000 1.100 268 I CA 0.786 62.031 61.300 -0.092 0.000 1.374 268 I CB -0.208 37.729 38.000 -0.105 0.000 1.057 268 I HN 0.125 nan 8.210 nan 0.000 0.413 269 C N 0.255 119.515 119.300 -0.068 0.000 2.435 269 C HA -0.136 4.128 4.460 -0.328 0.000 0.279 269 C C 2.795 177.776 174.990 -0.015 0.000 1.321 269 C CA 0.682 59.680 59.018 -0.034 0.000 1.752 269 C CB -1.074 26.633 27.740 -0.055 0.000 1.959 269 C HN 0.520 nan 8.230 nan 0.000 0.500 270 Q N 0.685 120.472 119.800 -0.022 0.000 2.119 270 Q HA -0.103 4.040 4.340 -0.328 0.000 0.201 270 Q C 2.530 178.538 176.000 0.013 0.000 0.972 270 Q CA 1.659 57.462 55.803 0.000 0.000 0.847 270 Q CB -0.294 28.439 28.738 -0.009 0.000 0.903 270 Q HN 0.743 nan 8.270 nan 0.000 0.433 271 A N 1.198 124.016 122.820 -0.004 0.000 1.902 271 A HA -0.115 4.009 4.320 -0.328 0.000 0.217 271 A C 2.313 179.912 177.584 0.025 0.000 1.181 271 A CA 1.538 53.577 52.037 0.003 0.000 0.623 271 A CB -0.778 18.206 19.000 -0.027 0.000 0.818 271 A HN 0.390 nan 8.150 nan 0.000 0.443 272 A N 0.002 122.835 122.820 0.022 0.000 1.908 272 A HA -0.235 3.888 4.320 -0.328 0.000 0.218 272 A C 1.831 179.417 177.584 0.003 0.000 1.181 272 A CA 2.243 54.306 52.037 0.043 0.000 0.627 272 A CB -0.812 18.233 19.000 0.075 0.000 0.818 272 A HN 0.597 nan 8.150 nan 0.000 0.445 273 D N -0.830 119.577 120.400 0.013 0.000 2.117 273 D HA -0.189 4.254 4.640 -0.328 0.000 0.197 273 D C 1.993 178.411 176.300 0.198 0.000 0.987 273 D CA 1.684 55.709 54.000 0.042 0.000 0.829 273 D CB -0.089 40.773 40.800 0.103 0.000 0.961 273 D HN 0.477 nan 8.370 nan 0.000 0.460 274 K N -0.402 120.109 120.400 0.185 0.000 2.032 274 K HA -0.194 3.929 4.320 -0.328 0.000 0.209 274 K C 2.033 178.772 176.600 0.233 0.000 1.048 274 K CA 1.185 57.608 56.287 0.226 0.000 0.927 274 K CB 0.054 32.611 32.500 0.096 0.000 0.712 274 K HN 0.121 nan 8.250 nan 0.000 0.441 275 Q N 0.621 120.491 119.800 0.116 0.000 2.291 275 Q HA -0.067 4.076 4.340 -0.328 0.000 0.205 275 Q C 2.125 178.141 176.000 0.027 0.000 0.970 275 Q CA 0.778 56.627 55.803 0.076 0.000 0.876 275 Q CB -0.091 28.677 28.738 0.051 0.000 0.935 275 Q HN 0.409 nan 8.270 nan 0.000 0.455 276 L N -0.766 120.404 121.223 -0.088 0.000 2.083 276 L HA -0.162 3.981 4.340 -0.328 0.000 0.209 276 L C 2.019 178.783 176.870 -0.177 0.000 1.083 276 L CA 1.035 55.633 54.840 -0.402 0.000 0.752 276 L CB -0.396 41.014 42.059 -1.082 0.000 0.899 276 L HN 0.133 nan 8.230 nan 0.000 0.433 277 F N -0.040 120.006 119.950 0.161 0.000 2.102 277 F HA -0.237 4.094 4.527 -0.326 0.000 0.298 277 F C 2.905 178.798 175.800 0.155 0.000 1.105 277 F CA 1.832 59.995 58.000 0.272 0.000 1.239 277 F CB -0.970 38.146 39.000 0.195 0.000 0.991 277 F HN 0.174 nan 8.300 nan 0.000 0.474 278 T N -1.466 113.259 114.554 0.285 0.000 2.995 278 T HA -0.142 4.012 4.350 -0.328 0.000 0.269 278 T C 1.875 176.675 174.700 0.167 0.000 1.091 278 T CA 0.872 63.086 62.100 0.189 0.000 1.128 278 T CB -0.617 68.329 68.868 0.129 0.000 0.891 278 T HN 0.189 nan 8.240 nan 0.000 0.492 279 L N 1.302 122.595 121.223 0.117 0.000 2.093 279 L HA 0.112 4.255 4.340 -0.328 0.000 0.208 279 L C 2.513 179.495 176.870 0.187 0.000 1.085 279 L CA 1.233 56.136 54.840 0.106 0.000 0.755 279 L CB -0.622 41.437 42.059 -0.000 0.000 0.904 279 L HN 0.169 nan 8.230 nan 0.000 0.435 280 V N -0.285 119.727 119.914 0.164 0.000 2.358 280 V HA -0.204 3.719 4.120 -0.328 0.000 0.246 280 V C 2.612 178.788 176.094 0.137 0.000 1.047 280 V CA 1.690 64.087 62.300 0.162 0.000 1.035 280 V CB -0.686 31.264 31.823 0.211 0.000 0.658 280 V HN 0.441 nan 8.190 nan 0.000 0.452 281 E N -0.846 119.451 120.200 0.162 0.000 2.085 281 E HA -0.281 3.872 4.350 -0.328 0.000 0.194 281 E C 1.844 178.505 176.600 0.102 0.000 0.994 281 E CA 1.784 58.260 56.400 0.126 0.000 0.801 281 E CB -0.374 29.407 29.700 0.135 0.000 0.743 281 E HN 0.832 nan 8.360 nan 0.000 0.453 282 W N 1.815 123.086 121.300 -0.048 0.000 2.355 282 W HA -0.184 4.408 4.660 -0.112 0.000 0.309 282 W C 2.457 178.873 176.519 -0.173 0.000 1.206 282 W CA 2.501 59.790 57.345 -0.093 0.000 1.284 282 W CB -0.448 28.953 29.460 -0.099 0.000 1.145 282 W HN 0.049 nan 8.180 nan 0.000 0.502 283 A N 0.755 123.421 122.820 -0.257 0.000 1.908 283 A HA -0.257 3.866 4.320 -0.328 0.000 0.218 283 A C 1.961 179.164 177.584 -0.635 0.000 1.181 283 A CA 2.176 53.699 52.037 -0.857 0.000 0.627 283 A CB -0.881 17.539 19.000 -0.967 0.000 0.818 283 A HN 0.410 nan 8.150 nan 0.000 0.445 284 K N -0.773 119.504 120.400 -0.205 0.000 2.281 284 K HA -0.107 4.016 4.320 -0.328 0.000 0.203 284 K C 1.889 178.444 176.600 -0.075 0.000 1.046 284 K CA 1.299 57.597 56.287 0.017 0.000 0.938 284 K CB -0.128 32.412 32.500 0.066 0.000 0.737 284 K HN 0.425 nan 8.250 nan 0.000 0.458 285 R N 0.190 120.560 120.500 -0.216 0.000 2.297 285 R HA 0.118 4.261 4.340 -0.328 0.000 0.197 285 R C 0.158 176.280 176.300 -0.298 0.000 0.943 285 R CA 0.031 56.001 56.100 -0.216 0.000 1.038 285 R CB 0.307 30.490 30.300 -0.196 0.000 0.957 285 R HN 0.016 nan 8.270 nan 0.000 0.484 286 I N 2.919 123.233 120.570 -0.426 0.000 2.416 286 I HA 0.164 4.138 4.170 -0.328 0.000 0.288 286 I C -2.131 173.923 176.117 -0.106 0.000 1.051 286 I CA -3.368 57.707 61.300 -0.376 0.000 1.375 286 I CB 0.685 38.300 38.000 -0.642 0.000 1.407 286 I HN -0.301 nan 8.210 nan 0.000 0.516 287 P HA -0.036 nan 4.420 nan 0.000 0.260 287 P C 0.115 177.366 177.300 -0.082 0.000 1.172 287 P CA 0.854 63.822 63.100 -0.219 0.000 0.760 287 P CB 0.080 31.635 31.700 -0.241 0.000 0.773 288 H N -0.090 119.042 119.070 0.103 0.000 3.882 288 H HA -0.219 4.139 4.556 -0.330 0.000 0.165 288 H C 1.055 176.483 175.328 0.168 0.000 0.896 288 H CA 1.176 57.275 56.048 0.085 0.000 1.243 288 H CB -2.139 27.618 29.762 -0.008 0.000 0.958 288 H HN 0.467 nan 8.280 nan 0.000 0.400 289 F N 2.097 122.187 119.950 0.233 0.000 2.102 289 F HA -0.116 4.230 4.527 -0.302 0.000 0.298 289 F C 2.300 178.174 175.800 0.122 0.000 1.105 289 F CA 2.036 60.181 58.000 0.242 0.000 1.239 289 F CB -0.112 38.939 39.000 0.085 0.000 0.991 289 F HN 0.054 nan 8.300 nan 0.000 0.474 290 S N -0.178 115.612 115.700 0.150 0.000 2.474 290 S HA -0.146 4.127 4.470 -0.328 0.000 0.235 290 S C 1.578 176.159 174.600 -0.032 0.000 0.997 290 S CA 1.088 59.307 58.200 0.031 0.000 0.949 290 S CB -0.438 62.819 63.200 0.094 0.000 0.766 290 S HN 0.526 nan 8.310 nan 0.000 0.517 291 E N 0.387 120.586 120.200 -0.002 0.000 2.435 291 E HA 0.123 4.276 4.350 -0.328 0.000 0.195 291 E C -0.050 176.518 176.600 -0.053 0.000 1.029 291 E CA 0.018 56.417 56.400 -0.003 0.000 0.865 291 E CB 0.076 29.811 29.700 0.058 0.000 0.833 291 E HN 0.437 nan 8.360 nan 0.000 0.510 292 L N 2.670 123.823 121.223 -0.117 0.000 2.436 292 L HA 0.183 4.326 4.340 -0.328 0.000 0.265 292 L C -1.917 174.875 176.870 -0.131 0.000 1.168 292 L CA -2.101 52.656 54.840 -0.138 0.000 0.815 292 L CB -0.052 41.880 42.059 -0.211 0.000 1.109 292 L HN -0.117 nan 8.230 nan 0.000 0.462 293 P HA -0.079 nan 4.420 nan 0.000 0.267 293 P C 0.575 177.826 177.300 -0.081 0.000 1.200 293 P CA -0.293 62.768 63.100 -0.066 0.000 0.772 293 P CB 0.851 32.527 31.700 -0.041 0.000 0.855 294 L N 2.965 124.154 121.223 -0.056 0.000 2.051 294 L HA -0.224 3.919 4.340 -0.328 0.000 0.214 294 L C 1.675 178.532 176.870 -0.022 0.000 1.076 294 L CA 2.135 56.950 54.840 -0.042 0.000 0.758 294 L CB -1.173 40.877 42.059 -0.014 0.000 0.890 294 L HN 0.263 nan 8.230 nan 0.000 0.433 295 D N -0.551 119.843 120.400 -0.010 0.000 2.178 295 D HA -0.167 4.276 4.640 -0.328 0.000 0.201 295 D C 1.690 177.999 176.300 0.015 0.000 0.980 295 D CA 1.391 55.397 54.000 0.010 0.000 0.842 295 D CB -0.150 40.657 40.800 0.011 0.000 0.948 295 D HN 0.477 nan 8.370 nan 0.000 0.472 296 D N 0.413 120.807 120.400 -0.011 0.000 2.194 296 D HA -0.054 4.389 4.640 -0.328 0.000 0.204 296 D C 2.117 178.413 176.300 -0.006 0.000 0.964 296 D CA 0.514 54.513 54.000 -0.001 0.000 0.846 296 D CB -0.109 40.678 40.800 -0.022 0.000 0.962 296 D HN 0.265 nan 8.370 nan 0.000 0.490 297 Q N 0.069 119.807 119.800 -0.103 0.000 2.084 297 Q HA -0.088 4.055 4.340 -0.328 0.000 0.202 297 Q C 2.228 178.330 176.000 0.170 0.000 0.978 297 Q CA 0.820 56.539 55.803 -0.141 0.000 0.844 297 Q CB 0.057 28.618 28.738 -0.295 0.000 0.898 297 Q HN 0.157 nan 8.270 nan 0.000 0.426 298 V N 1.035 121.017 119.914 0.113 0.000 2.295 298 V HA -0.266 3.657 4.120 -0.328 0.000 0.246 298 V C 2.126 178.313 176.094 0.155 0.000 1.049 298 V CA 1.603 63.987 62.300 0.139 0.000 1.024 298 V CB -0.407 31.471 31.823 0.093 0.000 0.648 298 V HN 0.346 nan 8.190 nan 0.000 0.447 299 I N -0.524 120.123 120.570 0.129 0.000 2.179 299 I HA -0.260 3.714 4.170 -0.328 0.000 0.242 299 I C 2.307 178.526 176.117 0.171 0.000 1.088 299 I CA 1.581 62.962 61.300 0.134 0.000 1.357 299 I CB -0.302 37.759 38.000 0.102 0.000 1.051 299 I HN 0.256 nan 8.210 nan 0.000 0.409 300 L N 0.026 121.373 121.223 0.206 0.000 2.046 300 L HA -0.220 3.923 4.340 -0.328 0.000 0.208 300 L C 2.499 179.518 176.870 0.249 0.000 1.077 300 L CA 1.324 56.313 54.840 0.248 0.000 0.747 300 L CB -0.503 41.773 42.059 0.361 0.000 0.896 300 L HN 0.284 nan 8.230 nan 0.000 0.432 301 L N -0.772 120.621 121.223 0.284 0.000 2.109 301 L HA -0.127 4.016 4.340 -0.328 0.000 0.207 301 L C 2.824 179.871 176.870 0.296 0.000 1.086 301 L CA 1.001 55.992 54.840 0.252 0.000 0.760 301 L CB -0.355 41.849 42.059 0.242 0.000 0.910 301 L HN 0.187 nan 8.230 nan 0.000 0.437 302 R N -0.214 120.452 120.500 0.275 0.000 2.115 302 R HA -0.057 4.086 4.340 -0.328 0.000 0.226 302 R C 2.322 178.848 176.300 0.377 0.000 1.100 302 R CA 1.171 57.485 56.100 0.357 0.000 0.980 302 R CB -0.336 30.103 30.300 0.231 0.000 0.875 302 R HN 0.309 nan 8.270 nan 0.000 0.445 303 A N 0.350 123.304 122.820 0.223 0.000 1.970 303 A HA 0.019 4.142 4.320 -0.328 0.000 0.216 303 A C 2.013 179.617 177.584 0.034 0.000 1.170 303 A CA 1.472 53.583 52.037 0.122 0.000 0.645 303 A CB -0.191 18.874 19.000 0.108 0.000 0.816 303 A HN 0.426 nan 8.150 nan 0.000 0.447 304 G N -1.426 107.415 108.800 0.068 0.000 3.192 304 G HA2 0.109 3.872 3.960 -0.328 0.000 0.239 304 G HA3 0.109 3.872 3.960 -0.328 0.000 0.239 304 G C 1.206 176.067 174.900 -0.066 0.000 1.084 304 G CA 0.463 45.548 45.100 -0.025 0.000 0.784 304 G HN 0.708 nan 8.290 nan 0.000 0.540 305 W N 1.166 122.429 121.300 -0.060 0.000 2.321 305 W HA -0.195 4.257 4.660 -0.347 0.000 0.306 305 W C 1.417 177.865 176.519 -0.118 0.000 1.217 305 W CA 0.891 58.168 57.345 -0.113 0.000 1.257 305 W CB -0.949 28.421 29.460 -0.151 0.000 1.145 305 W HN 0.291 nan 8.180 nan 0.000 0.509 306 N N 1.260 119.384 118.700 -0.960 0.000 2.025 306 N HA -0.234 4.309 4.740 -0.328 0.000 0.194 306 N C 1.772 177.047 175.510 -0.392 0.000 1.044 306 N CA 2.413 54.938 53.050 -0.875 0.000 0.851 306 N CB -0.358 37.476 38.487 -1.089 0.000 1.036 306 N HN 0.283 nan 8.380 nan 0.000 0.422 307 E N 0.553 120.552 120.200 -0.335 0.000 2.110 307 E HA -0.139 4.015 4.350 -0.328 0.000 0.193 307 E C 2.262 178.719 176.600 -0.240 0.000 0.988 307 E CA 0.671 56.923 56.400 -0.245 0.000 0.804 307 E CB -0.043 29.543 29.700 -0.190 0.000 0.745 307 E HN 0.398 nan 8.360 nan 0.000 0.458 308 L N 0.659 121.750 121.223 -0.220 0.000 2.042 308 L HA -0.219 3.924 4.340 -0.328 0.000 0.210 308 L C 2.427 179.123 176.870 -0.289 0.000 1.076 308 L CA 1.014 55.691 54.840 -0.273 0.000 0.749 308 L CB -0.347 41.554 42.059 -0.262 0.000 0.893 308 L HN 0.182 nan 8.230 nan 0.000 0.432 309 L N -0.773 120.343 121.223 -0.179 0.000 2.109 309 L HA -0.179 3.964 4.340 -0.328 0.000 0.207 309 L C 2.463 179.213 176.870 -0.200 0.000 1.086 309 L CA 1.095 55.876 54.840 -0.098 0.000 0.760 309 L CB -0.345 41.762 42.059 0.079 0.000 0.910 309 L HN 0.227 nan 8.230 nan 0.000 0.437 310 I N 0.150 120.520 120.570 -0.333 0.000 2.226 310 I HA -0.275 3.698 4.170 -0.328 0.000 0.245 310 I C 2.842 178.451 176.117 -0.845 0.000 1.100 310 I CA 1.159 61.982 61.300 -0.794 0.000 1.374 310 I CB -0.428 37.297 38.000 -0.459 0.000 1.057 310 I HN 0.189 nan 8.210 nan 0.000 0.413 311 A N -0.171 122.363 122.820 -0.477 0.000 1.908 311 A HA -0.267 3.857 4.320 -0.328 0.000 0.218 311 A C 2.490 179.875 177.584 -0.331 0.000 1.181 311 A CA 2.358 54.178 52.037 -0.362 0.000 0.627 311 A CB -0.872 17.962 19.000 -0.277 0.000 0.818 311 A HN 0.415 nan 8.150 nan 0.000 0.445 312 S N -0.436 115.068 115.700 -0.326 0.000 2.343 312 S HA -0.167 4.106 4.470 -0.328 0.000 0.219 312 S C 1.811 176.361 174.600 -0.083 0.000 1.033 312 S CA 1.924 60.001 58.200 -0.205 0.000 1.014 312 S CB -0.616 62.464 63.200 -0.201 0.000 0.915 312 S HN 0.888 nan 8.310 nan 0.000 0.435 313 F N 1.381 121.292 119.950 -0.065 0.000 2.407 313 F HA 0.281 4.641 4.527 -0.280 0.000 0.299 313 F C 2.129 177.891 175.800 -0.062 0.000 1.097 313 F CA 0.877 58.849 58.000 -0.046 0.000 1.422 313 F CB -1.163 37.812 39.000 -0.042 0.000 1.067 313 F HN 0.095 nan 8.300 nan 0.000 0.539 314 S N -0.099 115.390 115.700 -0.351 0.000 2.355 314 S HA -0.207 4.066 4.470 -0.328 0.000 0.222 314 S C 2.056 176.608 174.600 -0.079 0.000 1.031 314 S CA 1.261 59.332 58.200 -0.215 0.000 0.993 314 S CB -0.807 62.176 63.200 -0.361 0.000 0.859 314 S HN 0.640 nan 8.310 nan 0.000 0.453 315 H N 1.510 120.496 119.070 -0.139 0.000 2.389 315 H HA 0.060 4.418 4.556 -0.330 0.000 0.299 315 H C 2.433 177.732 175.328 -0.047 0.000 1.081 315 H CA 1.366 57.363 56.048 -0.086 0.000 1.345 315 H CB -0.105 29.605 29.762 -0.088 0.000 1.393 315 H HN 0.242 nan 8.280 nan 0.000 0.520 316 R N 0.281 120.820 120.500 0.066 0.000 2.127 316 R HA -0.075 4.069 4.340 -0.328 0.000 0.238 316 R C 1.886 178.150 176.300 -0.061 0.000 1.134 316 R CA 1.460 57.585 56.100 0.042 0.000 0.975 316 R CB 0.031 30.395 30.300 0.108 0.000 0.865 316 R HN 0.152 nan 8.270 nan 0.000 0.447 317 S N 1.007 116.676 115.700 -0.053 0.000 2.607 317 S HA -0.013 4.260 4.470 -0.328 0.000 0.224 317 S C 1.660 176.186 174.600 -0.124 0.000 0.969 317 S CA 0.637 58.782 58.200 -0.092 0.000 0.927 317 S CB -0.155 63.030 63.200 -0.026 0.000 0.772 317 S HN 0.530 nan 8.310 nan 0.000 0.533 318 I N -0.700 119.769 120.570 -0.169 0.000 2.756 318 I HA 0.058 4.031 4.170 -0.328 0.000 0.262 318 I C 2.054 178.090 176.117 -0.136 0.000 1.225 318 I CA 0.771 61.971 61.300 -0.166 0.000 1.472 318 I CB -0.438 37.413 38.000 -0.248 0.000 1.094 318 I HN 0.168 nan 8.210 nan 0.000 0.454 319 A N 1.638 124.370 122.820 -0.148 0.000 2.119 319 A HA 0.161 4.285 4.320 -0.328 0.000 0.217 319 A C 1.237 178.752 177.584 -0.116 0.000 1.153 319 A CA 1.125 53.085 52.037 -0.129 0.000 0.692 319 A CB -0.718 18.191 19.000 -0.152 0.000 0.799 319 A HN 0.438 nan 8.150 nan 0.000 0.458 320 V N -4.318 115.525 119.914 -0.119 0.000 2.769 320 V HA 0.441 4.364 4.120 -0.328 0.000 0.312 320 V C 0.674 176.772 176.094 0.008 0.000 1.058 320 V CA -0.891 61.373 62.300 -0.060 0.000 0.952 320 V CB 1.579 33.325 31.823 -0.130 0.000 1.019 320 V HN 0.250 nan 8.190 nan 0.000 0.445 321 K N 0.685 121.123 120.400 0.063 0.000 2.155 321 K HA 0.069 4.192 4.320 -0.328 0.000 0.203 321 K C 0.120 176.773 176.600 0.088 0.000 1.052 321 K CA 1.737 58.060 56.287 0.061 0.000 0.948 321 K CB 0.072 32.608 32.500 0.061 0.000 0.728 321 K HN 0.960 nan 8.250 nan 0.000 0.448 322 D N -2.161 118.337 120.400 0.164 0.000 2.583 322 D HA 0.411 4.855 4.640 -0.328 0.000 0.248 322 D C -0.413 176.062 176.300 0.292 0.000 1.209 322 D CA 0.236 54.352 54.000 0.194 0.000 0.848 322 D CB 1.670 42.590 40.800 0.200 0.000 1.431 322 D HN 0.124 nan 8.370 nan 0.000 0.436 323 G N 0.103 109.061 108.800 0.264 0.000 2.698 323 G HA2 -0.074 3.689 3.960 -0.328 0.000 0.233 323 G HA3 -0.074 3.689 3.960 -0.328 0.000 0.233 323 G C -0.357 174.639 174.900 0.159 0.000 1.352 323 G CA -0.073 45.217 45.100 0.318 0.000 0.879 323 G HN 1.223 nan 8.290 nan 0.000 0.567 324 I N -2.922 117.759 120.570 0.185 0.000 2.608 324 I HA 0.792 4.765 4.170 -0.328 0.000 0.295 324 I C -0.124 175.966 176.117 -0.045 0.000 1.049 324 I CA -1.399 59.909 61.300 0.013 0.000 1.063 324 I CB 2.038 39.988 38.000 -0.083 0.000 1.248 324 I HN 0.577 nan 8.210 nan 0.000 0.424 325 L N 5.995 127.140 121.223 -0.130 0.000 2.265 325 L HA 0.484 4.628 4.340 -0.328 0.000 0.288 325 L C -0.221 176.653 176.870 0.006 0.000 1.058 325 L CA -0.578 54.182 54.840 -0.134 0.000 0.809 325 L CB 1.377 43.303 42.059 -0.223 0.000 1.179 325 L HN 0.535 nan 8.230 nan 0.000 0.429 326 L N 2.466 123.708 121.223 0.032 0.000 2.421 326 L HA 0.339 4.482 4.340 -0.328 0.000 0.263 326 L C 1.417 178.338 176.870 0.086 0.000 1.122 326 L CA -0.309 54.538 54.840 0.011 0.000 0.804 326 L CB 1.248 43.293 42.059 -0.023 0.000 1.150 326 L HN 0.728 nan 8.230 nan 0.000 0.457 327 A N 0.363 123.210 122.820 0.044 0.000 2.178 327 A HA -0.115 4.008 4.320 -0.328 0.000 0.218 327 A C 1.833 179.389 177.584 -0.046 0.000 1.157 327 A CA 1.651 53.698 52.037 0.016 0.000 0.689 327 A CB -0.822 18.191 19.000 0.023 0.000 0.787 327 A HN 0.896 nan 8.150 nan 0.000 0.465 328 T N -4.888 109.653 114.554 -0.022 0.000 3.129 328 T HA 0.403 4.556 4.350 -0.328 0.000 0.251 328 T C 1.424 176.100 174.700 -0.039 0.000 1.117 328 T CA 1.057 63.135 62.100 -0.037 0.000 1.034 328 T CB 0.186 69.045 68.868 -0.016 0.000 0.968 328 T HN 1.528 nan 8.240 nan 0.000 0.526 329 G N 0.897 109.692 108.800 -0.009 0.000 2.232 329 G HA2 -0.172 3.591 3.960 -0.328 0.000 0.226 329 G HA3 -0.172 3.591 3.960 -0.328 0.000 0.226 329 G C -0.084 174.935 174.900 0.198 0.000 0.996 329 G CA -0.156 44.999 45.100 0.091 0.000 0.626 329 G HN 0.471 nan 8.290 nan 0.000 0.509 330 L N 1.160 122.450 121.223 0.112 0.000 2.439 330 L HA 0.404 4.547 4.340 -0.328 0.000 0.269 330 L C 0.603 177.546 176.870 0.121 0.000 1.179 330 L CA 0.015 54.916 54.840 0.102 0.000 0.828 330 L CB 0.671 42.760 42.059 0.049 0.000 1.106 330 L HN 0.404 nan 8.230 nan 0.000 0.467 331 H N 1.755 120.814 119.070 -0.019 0.000 2.551 331 H HA 0.486 4.846 4.556 -0.326 0.000 0.321 331 H C -1.063 174.129 175.328 -0.225 0.000 1.028 331 H CA -0.753 55.217 56.048 -0.130 0.000 1.215 331 H CB 1.412 31.090 29.762 -0.140 0.000 1.414 331 H HN 0.332 nan 8.280 nan 0.000 0.480 332 V N 6.705 126.650 119.914 0.052 0.000 2.350 332 V HA 0.123 4.046 4.120 -0.328 0.000 0.276 332 V C 0.205 176.239 176.094 -0.099 0.000 1.028 332 V CA -0.660 61.611 62.300 -0.050 0.000 0.860 332 V CB 0.789 32.624 31.823 0.020 0.000 0.990 332 V HN 0.824 nan 8.190 nan 0.000 0.453 333 H N 3.971 123.029 119.070 -0.021 0.000 2.488 333 H HA 0.410 4.772 4.556 -0.324 0.000 0.347 333 H C 1.030 176.335 175.328 -0.039 0.000 1.174 333 H CA -0.518 55.526 56.048 -0.007 0.000 1.307 333 H CB 1.542 31.235 29.762 -0.114 0.000 1.517 333 H HN 0.490 nan 8.280 nan 0.000 0.554 334 R N 0.770 121.419 120.500 0.248 0.000 2.103 334 R HA -0.186 3.957 4.340 -0.328 0.000 0.242 334 R C 1.886 178.256 176.300 0.115 0.000 1.142 334 R CA 1.763 57.992 56.100 0.216 0.000 0.960 334 R CB -0.128 30.346 30.300 0.291 0.000 0.858 334 R HN 0.679 nan 8.270 nan 0.000 0.439 335 N N 0.030 118.768 118.700 0.063 0.000 2.166 335 N HA -0.163 4.380 4.740 -0.328 0.000 0.186 335 N C 1.686 177.198 175.510 0.003 0.000 1.019 335 N CA 1.792 54.855 53.050 0.023 0.000 0.856 335 N CB -0.457 38.022 38.487 -0.014 0.000 0.993 335 N HN 0.036 nan 8.380 nan 0.000 0.426 336 S N 0.531 116.206 115.700 -0.042 0.000 2.368 336 S HA 0.068 4.341 4.470 -0.328 0.000 0.224 336 S C 2.086 176.580 174.600 -0.176 0.000 1.029 336 S CA 1.129 59.276 58.200 -0.088 0.000 0.988 336 S CB -0.508 62.642 63.200 -0.083 0.000 0.838 336 S HN 0.576 nan 8.310 nan 0.000 0.462 337 A N 1.267 123.867 122.820 -0.368 0.000 1.902 337 A HA -0.114 4.009 4.320 -0.328 0.000 0.217 337 A C 2.045 179.457 177.584 -0.287 0.000 1.181 337 A CA 1.510 53.223 52.037 -0.540 0.000 0.623 337 A CB -1.104 17.105 19.000 -1.319 0.000 0.818 337 A HN 0.747 nan 8.150 nan 0.000 0.443 338 H N 0.368 119.337 119.070 -0.169 0.000 2.357 338 H HA -0.100 4.260 4.556 -0.327 0.000 0.301 338 H C 2.719 178.023 175.328 -0.040 0.000 1.082 338 H CA 1.864 57.874 56.048 -0.063 0.000 1.342 338 H CB -0.158 29.584 29.762 -0.034 0.000 1.389 338 H HN 0.698 nan 8.280 nan 0.000 0.511 339 S N 0.789 116.525 115.700 0.060 0.000 2.399 339 S HA -0.051 4.222 4.470 -0.328 0.000 0.231 339 S C 2.297 176.905 174.600 0.014 0.000 1.022 339 S CA 0.754 58.972 58.200 0.030 0.000 0.983 339 S CB -0.245 62.961 63.200 0.010 0.000 0.803 339 S HN 0.407 nan 8.310 nan 0.000 0.480 340 A N 0.968 123.779 122.820 -0.015 0.000 2.206 340 A HA 0.511 4.634 4.320 -0.328 0.000 0.211 340 A C 1.804 179.423 177.584 0.059 0.000 1.158 340 A CA 0.693 52.732 52.037 0.003 0.000 0.761 340 A CB -1.166 17.806 19.000 -0.047 0.000 0.801 340 A HN 1.565 nan 8.150 nan 0.000 0.473 341 G N -1.677 107.143 108.800 0.033 0.000 2.132 341 G HA2 -0.162 3.601 3.960 -0.328 0.000 0.234 341 G HA3 -0.162 3.601 3.960 -0.328 0.000 0.234 341 G C 0.571 175.513 174.900 0.070 0.000 0.989 341 G CA 0.670 45.803 45.100 0.056 0.000 0.676 341 G HN 1.701 nan 8.290 nan 0.000 0.522 342 V N -2.643 117.275 119.914 0.006 0.000 2.991 342 V HA 0.712 4.635 4.120 -0.328 0.000 0.355 342 V C 1.763 177.771 176.094 -0.144 0.000 1.384 342 V CA 0.988 63.298 62.300 0.016 0.000 1.171 342 V CB 0.050 31.918 31.823 0.076 0.000 1.190 342 V HN 0.820 nan 8.190 nan 0.000 0.540 343 G N 1.175 109.757 108.800 -0.363 0.000 2.422 343 G HA2 -0.123 3.640 3.960 -0.328 0.000 0.218 343 G HA3 -0.123 3.640 3.960 -0.328 0.000 0.218 343 G C 1.528 176.220 174.900 -0.346 0.000 1.146 343 G CA 1.325 45.895 45.100 -0.883 0.000 0.769 343 G HN 0.885 nan 8.290 nan 0.000 0.547 344 A N 0.652 123.397 122.820 -0.125 0.000 1.877 344 A HA 0.027 4.150 4.320 -0.328 0.000 0.216 344 A C 2.338 179.937 177.584 0.025 0.000 1.186 344 A CA 1.616 53.658 52.037 0.009 0.000 0.620 344 A CB -0.384 18.639 19.000 0.038 0.000 0.822 344 A HN 0.409 nan 8.150 nan 0.000 0.443 345 I N -1.945 118.621 120.570 -0.007 0.000 2.439 345 I HA -0.084 3.889 4.170 -0.328 0.000 0.251 345 I C 1.995 178.128 176.117 0.027 0.000 1.139 345 I CA 0.850 62.128 61.300 -0.037 0.000 1.438 345 I CB -0.445 37.422 38.000 -0.222 0.000 1.085 345 I HN 0.345 nan 8.210 nan 0.000 0.427 346 F N 1.310 121.200 119.950 -0.101 0.000 2.134 346 F HA -0.229 4.105 4.527 -0.322 0.000 0.299 346 F C 2.161 177.966 175.800 0.007 0.000 1.097 346 F CA 1.959 59.932 58.000 -0.044 0.000 1.264 346 F CB -0.362 38.592 39.000 -0.077 0.000 1.001 346 F HN 0.117 nan 8.300 nan 0.000 0.479 347 D N -0.292 120.220 120.400 0.186 0.000 2.144 347 D HA -0.122 4.321 4.640 -0.328 0.000 0.199 347 D C 2.421 178.739 176.300 0.031 0.000 0.984 347 D CA 0.984 55.065 54.000 0.134 0.000 0.834 347 D CB -0.268 40.645 40.800 0.187 0.000 0.955 347 D HN 0.270 nan 8.370 nan 0.000 0.465 348 R N 0.208 120.717 120.500 0.015 0.000 2.081 348 R HA -0.073 4.070 4.340 -0.328 0.000 0.235 348 R C 2.319 178.587 176.300 -0.053 0.000 1.131 348 R CA 0.677 56.768 56.100 -0.015 0.000 0.960 348 R CB -0.434 29.857 30.300 -0.014 0.000 0.856 348 R HN 0.111 nan 8.270 nan 0.000 0.436 349 V N 1.660 121.524 119.914 -0.083 0.000 2.295 349 V HA -0.235 3.688 4.120 -0.328 0.000 0.246 349 V C 2.348 178.360 176.094 -0.137 0.000 1.049 349 V CA 1.664 63.891 62.300 -0.122 0.000 1.024 349 V CB -0.391 31.358 31.823 -0.123 0.000 0.648 349 V HN 0.292 nan 8.190 nan 0.000 0.447 350 L N -0.534 120.591 121.223 -0.163 0.000 2.083 350 L HA -0.153 3.991 4.340 -0.328 0.000 0.209 350 L C 2.519 179.350 176.870 -0.065 0.000 1.083 350 L CA 1.891 56.657 54.840 -0.124 0.000 0.752 350 L CB -0.930 41.066 42.059 -0.104 0.000 0.899 350 L HN 0.367 nan 8.230 nan 0.000 0.433 351 T N -1.112 113.415 114.554 -0.044 0.000 2.852 351 T HA -0.084 4.070 4.350 -0.328 0.000 0.256 351 T C 1.714 176.391 174.700 -0.039 0.000 1.038 351 T CA 0.956 63.039 62.100 -0.028 0.000 1.141 351 T CB 0.020 68.883 68.868 -0.008 0.000 0.869 351 T HN 0.343 nan 8.240 nan 0.000 0.439 352 E N 0.274 120.444 120.200 -0.049 0.000 2.230 352 E HA 0.165 4.318 4.350 -0.328 0.000 0.192 352 E C 1.723 178.281 176.600 -0.070 0.000 0.987 352 E CA 0.503 56.870 56.400 -0.055 0.000 0.841 352 E CB 0.171 29.838 29.700 -0.054 0.000 0.783 352 E HN 0.386 nan 8.360 nan 0.000 0.481 353 L N -0.760 120.411 121.223 -0.087 0.000 2.670 353 L HA 0.050 4.193 4.340 -0.328 0.000 0.177 353 L C 2.234 179.048 176.870 -0.094 0.000 1.181 353 L CA 0.097 54.875 54.840 -0.103 0.000 0.856 353 L CB -0.422 41.547 42.059 -0.149 0.000 1.205 353 L HN -0.077 nan 8.230 nan 0.000 0.506 354 V N 0.059 119.911 119.914 -0.103 0.000 2.255 354 V HA -0.289 3.634 4.120 -0.328 0.000 0.247 354 V C 2.629 178.677 176.094 -0.077 0.000 1.051 354 V CA 2.370 64.613 62.300 -0.095 0.000 1.018 354 V CB -0.677 31.090 31.823 -0.093 0.000 0.641 354 V HN 0.360 nan 8.190 nan 0.000 0.445 355 S N -0.582 115.081 115.700 -0.062 0.000 2.383 355 S HA -0.180 4.093 4.470 -0.328 0.000 0.229 355 S C 2.010 176.582 174.600 -0.047 0.000 1.030 355 S CA 1.225 59.396 58.200 -0.047 0.000 1.002 355 S CB -0.274 62.906 63.200 -0.034 0.000 0.829 355 S HN 0.478 nan 8.310 nan 0.000 0.467 356 K N 1.247 121.617 120.400 -0.049 0.000 2.103 356 K HA 0.154 4.278 4.320 -0.328 0.000 0.204 356 K C 1.976 178.549 176.600 -0.044 0.000 1.052 356 K CA 0.938 57.197 56.287 -0.045 0.000 0.945 356 K CB -0.539 31.932 32.500 -0.048 0.000 0.722 356 K HN 0.428 nan 8.250 nan 0.000 0.443 357 M N 0.032 119.603 119.600 -0.048 0.000 2.132 357 M HA -0.100 4.183 4.480 -0.328 0.000 0.263 357 M C 2.400 178.667 176.300 -0.055 0.000 1.065 357 M CA 1.440 56.720 55.300 -0.033 0.000 1.122 357 M CB -0.229 32.354 32.600 -0.028 0.000 1.365 357 M HN 0.043 nan 8.290 nan 0.000 0.411 358 R N 0.551 121.005 120.500 -0.076 0.000 2.073 358 R HA -0.142 4.001 4.340 -0.328 0.000 0.229 358 R C 1.565 177.838 176.300 -0.045 0.000 1.120 358 R CA 1.639 57.695 56.100 -0.073 0.000 0.967 358 R CB -0.080 30.177 30.300 -0.072 0.000 0.862 358 R HN 0.280 nan 8.270 nan 0.000 0.436 359 D N 0.867 121.243 120.400 -0.040 0.000 2.104 359 D HA -0.214 4.229 4.640 -0.328 0.000 0.194 359 D C 1.824 178.105 176.300 -0.032 0.000 0.994 359 D CA 1.966 55.947 54.000 -0.031 0.000 0.830 359 D CB -0.183 40.599 40.800 -0.030 0.000 0.959 359 D HN 0.487 nan 8.370 nan 0.000 0.452 360 M N -0.868 118.708 119.600 -0.040 0.000 2.561 360 M HA 0.146 4.429 4.480 -0.328 0.000 0.238 360 M C -0.303 175.963 176.300 -0.058 0.000 1.131 360 M CA 0.408 55.675 55.300 -0.056 0.000 1.046 360 M CB 0.150 32.710 32.600 -0.068 0.000 1.532 360 M HN -0.228 nan 8.290 nan 0.000 0.497 361 Q N 1.791 121.575 119.800 -0.027 0.000 2.463 361 Q HA -0.135 4.009 4.340 -0.328 0.000 0.299 361 Q C -0.223 175.804 176.000 0.044 0.000 1.353 361 Q CA 0.631 56.438 55.803 0.007 0.000 0.828 361 Q CB -1.697 27.058 28.738 0.028 0.000 1.157 361 Q HN 0.786 nan 8.270 nan 0.000 0.436 362 M N 2.078 121.714 119.600 0.060 0.000 2.260 362 M HA -0.008 4.275 4.480 -0.328 0.000 0.348 362 M C 0.485 176.958 176.300 0.287 0.000 1.342 362 M CA 0.578 55.956 55.300 0.130 0.000 1.040 362 M CB 0.367 33.061 32.600 0.156 0.000 1.810 362 M HN 0.274 nan 8.290 nan 0.000 0.453 363 D N 4.324 124.872 120.400 0.247 0.000 2.432 363 D HA 0.220 4.664 4.640 -0.328 0.000 0.258 363 D C 0.263 176.613 176.300 0.082 0.000 1.146 363 D CA -0.455 53.700 54.000 0.259 0.000 1.015 363 D CB 0.680 41.673 40.800 0.321 0.000 1.107 363 D HN 0.584 nan 8.370 nan 0.000 0.529 364 K N -0.790 119.634 120.400 0.039 0.000 2.147 364 K HA -0.096 4.027 4.320 -0.328 0.000 0.205 364 K C 1.843 178.376 176.600 -0.112 0.000 1.049 364 K CA 1.427 57.644 56.287 -0.118 0.000 0.936 364 K CB -0.276 32.217 32.500 -0.012 0.000 0.722 364 K HN 0.448 nan 8.250 nan 0.000 0.446 365 T N 1.337 115.842 114.554 -0.082 0.000 2.708 365 T HA -0.136 4.017 4.350 -0.328 0.000 0.266 365 T C 1.582 176.167 174.700 -0.191 0.000 1.037 365 T CA 1.344 63.314 62.100 -0.216 0.000 1.146 365 T CB -0.121 68.427 68.868 -0.534 0.000 0.865 365 T HN 0.324 nan 8.240 nan 0.000 0.435 366 E N 0.594 120.746 120.200 -0.080 0.000 2.051 366 E HA -0.113 4.040 4.350 -0.328 0.000 0.192 366 E C 2.182 178.764 176.600 -0.031 0.000 0.991 366 E CA 0.932 57.345 56.400 0.022 0.000 0.799 366 E CB -0.288 29.496 29.700 0.140 0.000 0.748 366 E HN 0.236 nan 8.360 nan 0.000 0.449 367 L N 0.856 122.002 121.223 -0.128 0.000 2.012 367 L HA -0.089 4.054 4.340 -0.328 0.000 0.210 367 L C 2.206 179.009 176.870 -0.111 0.000 1.073 367 L CA 2.338 57.059 54.840 -0.197 0.000 0.748 367 L CB -0.893 40.864 42.059 -0.503 0.000 0.891 367 L HN 0.109 nan 8.230 nan 0.000 0.431 368 G N -1.188 107.568 108.800 -0.073 0.000 2.440 368 G HA2 -0.288 3.475 3.960 -0.328 0.000 0.218 368 G HA3 -0.288 3.475 3.960 -0.328 0.000 0.218 368 G C 1.555 176.519 174.900 0.107 0.000 1.154 368 G CA 1.077 46.213 45.100 0.060 0.000 0.767 368 G HN 0.559 nan 8.290 nan 0.000 0.552 369 C N 0.100 119.429 119.300 0.049 0.000 2.446 369 C HA 0.127 4.391 4.460 -0.328 0.000 0.277 369 C C 2.908 177.967 174.990 0.115 0.000 1.275 369 C CA 0.388 59.462 59.018 0.094 0.000 1.727 369 C CB -1.056 26.741 27.740 0.096 0.000 2.010 369 C HN 0.433 nan 8.230 nan 0.000 0.486 370 L N 0.353 121.616 121.223 0.068 0.000 2.042 370 L HA -0.187 3.956 4.340 -0.328 0.000 0.210 370 L C 2.892 179.784 176.870 0.037 0.000 1.076 370 L CA 1.602 56.468 54.840 0.043 0.000 0.749 370 L CB -0.625 41.427 42.059 -0.011 0.000 0.893 370 L HN 0.375 nan 8.230 nan 0.000 0.432 371 R N -0.236 120.278 120.500 0.023 0.000 2.081 371 R HA -0.125 4.019 4.340 -0.328 0.000 0.235 371 R C 2.423 178.836 176.300 0.189 0.000 1.131 371 R CA 1.281 57.384 56.100 0.005 0.000 0.960 371 R CB -0.490 29.708 30.300 -0.170 0.000 0.856 371 R HN 0.348 nan 8.270 nan 0.000 0.436 372 A N 1.250 124.220 122.820 0.250 0.000 1.933 372 A HA -0.135 3.988 4.320 -0.328 0.000 0.218 372 A C 2.138 179.761 177.584 0.066 0.000 1.175 372 A CA 1.173 53.260 52.037 0.083 0.000 0.628 372 A CB -0.451 18.590 19.000 0.068 0.000 0.814 372 A HN 0.183 nan 8.150 nan 0.000 0.444 373 I N -0.615 120.055 120.570 0.167 0.000 2.226 373 I HA -0.209 3.764 4.170 -0.328 0.000 0.245 373 I C 2.339 178.550 176.117 0.156 0.000 1.100 373 I CA 1.054 62.484 61.300 0.217 0.000 1.374 373 I CB -0.275 37.847 38.000 0.203 0.000 1.057 373 I HN 0.155 nan 8.210 nan 0.000 0.413 374 V N 0.735 120.698 119.914 0.083 0.000 2.343 374 V HA -0.285 3.639 4.120 -0.328 0.000 0.247 374 V C 2.399 178.525 176.094 0.052 0.000 1.051 374 V CA 1.731 64.058 62.300 0.044 0.000 1.036 374 V CB -0.532 31.280 31.823 -0.018 0.000 0.654 374 V HN 0.362 nan 8.190 nan 0.000 0.451 375 L N -0.159 121.075 121.223 0.019 0.000 1.989 375 L HA -0.090 4.053 4.340 -0.328 0.000 0.211 375 L C 1.248 178.135 176.870 0.029 0.000 1.071 375 L CA 1.817 56.632 54.840 -0.040 0.000 0.749 375 L CB -0.580 41.338 42.059 -0.235 0.000 0.890 375 L HN 0.291 nan 8.230 nan 0.000 0.431 376 F N 1.017 121.067 119.950 0.167 0.000 2.661 376 F HA 0.138 4.487 4.527 -0.297 0.000 0.356 376 F C 0.564 176.434 175.800 0.116 0.000 1.244 376 F CA -0.603 57.485 58.000 0.147 0.000 1.290 376 F CB -0.713 38.359 39.000 0.121 0.000 1.677 376 F HN 0.148 nan 8.300 nan 0.000 0.649 377 N N 4.310 123.168 118.700 0.262 0.000 2.500 377 N HA 0.151 4.694 4.740 -0.328 0.000 0.236 377 N C -1.595 174.007 175.510 0.153 0.000 1.022 377 N CA -2.595 50.559 53.050 0.173 0.000 0.935 377 N CB 1.060 39.622 38.487 0.124 0.000 1.147 377 N HN 0.068 nan 8.380 nan 0.000 0.512 378 P HA 0.009 nan 4.420 nan 0.000 0.233 378 P C -0.140 177.205 177.300 0.075 0.000 1.167 378 P CA 0.685 63.843 63.100 0.097 0.000 0.770 378 P CB 0.607 32.356 31.700 0.081 0.000 0.837 379 D N -0.320 120.125 120.400 0.074 0.000 2.349 379 D HA 0.016 4.459 4.640 -0.328 0.000 0.215 379 D C 0.375 176.710 176.300 0.058 0.000 1.016 379 D CA 0.413 54.447 54.000 0.058 0.000 0.870 379 D CB -0.123 40.707 40.800 0.050 0.000 0.917 379 D HN 0.107 nan 8.370 nan 0.000 0.524 380 S N 2.389 118.132 115.700 0.072 0.000 2.546 380 S HA -0.003 4.271 4.470 -0.328 0.000 0.290 380 S C 0.593 175.231 174.600 0.064 0.000 1.262 380 S CA -0.106 58.139 58.200 0.075 0.000 1.083 380 S CB 0.715 63.974 63.200 0.097 0.000 0.859 380 S HN 0.017 nan 8.310 nan 0.000 0.495 381 K N 1.955 122.389 120.400 0.057 0.000 2.382 381 K HA 0.316 4.439 4.320 -0.328 0.000 0.275 381 K C 1.393 178.024 176.600 0.051 0.000 1.009 381 K CA 0.505 56.821 56.287 0.048 0.000 0.970 381 K CB 0.282 32.808 32.500 0.043 0.000 0.934 381 K HN 0.964 nan 8.250 nan 0.000 0.479 382 G N 0.573 109.398 108.800 0.042 0.000 2.194 382 G HA2 -0.239 3.525 3.960 -0.328 0.000 0.236 382 G HA3 -0.239 3.525 3.960 -0.328 0.000 0.236 382 G C -0.142 174.780 174.900 0.037 0.000 0.987 382 G CA -0.441 44.683 45.100 0.039 0.000 0.635 382 G HN 0.398 nan 8.290 nan 0.000 0.520 383 L N 2.392 123.640 121.223 0.042 0.000 2.540 383 L HA 0.364 4.508 4.340 -0.328 0.000 0.276 383 L C 2.112 178.996 176.870 0.023 0.000 1.212 383 L CA 1.250 56.113 54.840 0.037 0.000 0.893 383 L CB 1.121 43.208 42.059 0.045 0.000 1.138 383 L HN 0.526 nan 8.230 nan 0.000 0.491 384 S N 2.419 118.128 115.700 0.014 0.000 2.387 384 S HA -0.033 4.241 4.470 -0.328 0.000 0.226 384 S C 0.936 175.537 174.600 0.001 0.000 1.026 384 S CA 0.666 58.870 58.200 0.006 0.000 0.972 384 S CB -0.116 63.084 63.200 -0.000 0.000 0.814 384 S HN 0.668 nan 8.310 nan 0.000 0.477 385 N N 1.921 120.620 118.700 -0.002 0.000 2.791 385 N HA 0.368 4.911 4.740 -0.328 0.000 0.265 385 N C -2.219 173.288 175.510 -0.005 0.000 1.580 385 N CA -2.239 50.806 53.050 -0.009 0.000 0.809 385 N CB 1.411 39.884 38.487 -0.023 0.000 1.178 385 N HN 0.085 nan 8.380 nan 0.000 0.499 386 P HA -0.092 nan 4.420 nan 0.000 0.220 386 P C 1.022 178.324 177.300 0.003 0.000 1.148 386 P CA 0.691 63.801 63.100 0.017 0.000 0.803 386 P CB 0.387 32.103 31.700 0.025 0.000 0.782 387 A N 0.598 123.412 122.820 -0.010 0.000 1.933 387 A HA -0.207 3.917 4.320 -0.328 0.000 0.218 387 A C 2.385 179.940 177.584 -0.049 0.000 1.175 387 A CA 1.990 54.013 52.037 -0.022 0.000 0.628 387 A CB -1.217 17.768 19.000 -0.024 0.000 0.814 387 A HN 0.150 nan 8.150 nan 0.000 0.444 388 E N -0.018 120.146 120.200 -0.061 0.000 2.072 388 E HA -0.094 4.059 4.350 -0.328 0.000 0.191 388 E C 1.805 178.323 176.600 -0.138 0.000 0.985 388 E CA 1.453 57.791 56.400 -0.103 0.000 0.801 388 E CB -0.420 29.222 29.700 -0.097 0.000 0.750 388 E HN 0.243 nan 8.360 nan 0.000 0.452 389 V N 1.020 120.888 119.914 -0.078 0.000 2.343 389 V HA -0.224 3.699 4.120 -0.328 0.000 0.247 389 V C 2.444 178.497 176.094 -0.068 0.000 1.051 389 V CA 2.168 64.434 62.300 -0.056 0.000 1.036 389 V CB -0.569 31.302 31.823 0.079 0.000 0.654 389 V HN 0.395 nan 8.190 nan 0.000 0.451 390 E N 0.268 120.449 120.200 -0.032 0.000 2.077 390 E HA -0.223 3.930 4.350 -0.328 0.000 0.193 390 E C 2.241 178.792 176.600 -0.082 0.000 0.989 390 E CA 1.333 57.725 56.400 -0.014 0.000 0.800 390 E CB -0.186 29.518 29.700 0.007 0.000 0.746 390 E HN 0.572 nan 8.360 nan 0.000 0.452 391 A N 1.016 123.760 122.820 -0.127 0.000 1.902 391 A HA -0.137 3.987 4.320 -0.328 0.000 0.217 391 A C 2.193 179.624 177.584 -0.255 0.000 1.181 391 A CA 1.025 52.959 52.037 -0.171 0.000 0.623 391 A CB -0.600 18.302 19.000 -0.163 0.000 0.818 391 A HN 0.296 nan 8.150 nan 0.000 0.443 392 L N -0.994 120.013 121.223 -0.361 0.000 2.046 392 L HA -0.185 3.958 4.340 -0.328 0.000 0.208 392 L C 2.799 179.431 176.870 -0.397 0.000 1.077 392 L CA 1.785 56.279 54.840 -0.578 0.000 0.747 392 L CB -0.476 40.832 42.059 -1.251 0.000 0.896 392 L HN 0.510 nan 8.230 nan 0.000 0.432 393 R N 0.677 121.051 120.500 -0.210 0.000 2.081 393 R HA -0.195 3.948 4.340 -0.328 0.000 0.235 393 R C 2.050 178.206 176.300 -0.240 0.000 1.131 393 R CA 1.766 57.886 56.100 0.032 0.000 0.960 393 R CB -0.149 30.246 30.300 0.157 0.000 0.856 393 R HN 0.418 nan 8.270 nan 0.000 0.436 394 E N 0.338 120.267 120.200 -0.451 0.000 2.110 394 E HA -0.189 3.965 4.350 -0.328 0.000 0.193 394 E C 2.000 178.170 176.600 -0.715 0.000 0.988 394 E CA 1.236 57.031 56.400 -1.009 0.000 0.804 394 E CB 0.020 29.429 29.700 -0.485 0.000 0.745 394 E HN 0.399 nan 8.360 nan 0.000 0.458 395 K N 0.545 120.735 120.400 -0.351 0.000 2.097 395 K HA -0.098 4.025 4.320 -0.328 0.000 0.205 395 K C 2.211 178.752 176.600 -0.098 0.000 1.050 395 K CA 1.013 57.187 56.287 -0.190 0.000 0.938 395 K CB 0.008 32.426 32.500 -0.137 0.000 0.718 395 K HN -0.022 nan 8.250 nan 0.000 0.442 396 V N 1.215 121.103 119.914 -0.044 0.000 2.307 396 V HA -0.262 3.661 4.120 -0.328 0.000 0.245 396 V C 2.236 178.434 176.094 0.173 0.000 1.045 396 V CA 1.822 64.185 62.300 0.104 0.000 1.024 396 V CB -0.737 31.222 31.823 0.227 0.000 0.651 396 V HN 0.347 nan 8.190 nan 0.000 0.449 397 Y N 1.168 121.584 120.300 0.192 0.000 2.509 397 Y HA 0.237 4.587 4.550 -0.334 0.000 0.293 397 Y C 2.222 178.235 175.900 0.187 0.000 1.133 397 Y CA 0.526 58.799 58.100 0.288 0.000 1.283 397 Y CB -1.286 37.387 38.460 0.356 0.000 1.001 397 Y HN 0.080 nan 8.280 nan 0.000 0.555 398 A N 0.506 123.441 122.820 0.193 0.000 1.872 398 A HA -0.103 4.020 4.320 -0.328 0.000 0.214 398 A C 2.413 180.022 177.584 0.042 0.000 1.187 398 A CA 1.629 53.727 52.037 0.100 0.000 0.614 398 A CB -1.128 17.873 19.000 0.003 0.000 0.826 398 A HN 0.447 nan 8.150 nan 0.000 0.442 399 S N -0.400 115.335 115.700 0.059 0.000 2.382 399 S HA -0.130 4.143 4.470 -0.328 0.000 0.228 399 S C 1.856 176.524 174.600 0.114 0.000 1.027 399 S CA 1.424 59.664 58.200 0.067 0.000 0.991 399 S CB -0.382 62.853 63.200 0.059 0.000 0.823 399 S HN 0.495 nan 8.310 nan 0.000 0.469 400 L N 2.066 123.388 121.223 0.164 0.000 2.056 400 L HA -0.004 4.139 4.340 -0.328 0.000 0.207 400 L C 2.230 179.198 176.870 0.164 0.000 1.078 400 L CA 1.916 56.906 54.840 0.249 0.000 0.749 400 L CB -0.708 41.585 42.059 0.389 0.000 0.901 400 L HN 0.318 nan 8.230 nan 0.000 0.433 401 E N -0.475 119.595 120.200 -0.217 0.000 2.077 401 E HA -0.231 3.922 4.350 -0.328 0.000 0.193 401 E C 2.066 178.543 176.600 -0.204 0.000 0.989 401 E CA 1.167 57.152 56.400 -0.691 0.000 0.800 401 E CB -0.183 28.783 29.700 -1.224 0.000 0.746 401 E HN 0.609 nan 8.360 nan 0.000 0.452 402 A N 0.347 123.121 122.820 -0.077 0.000 1.902 402 A HA -0.204 3.919 4.320 -0.328 0.000 0.217 402 A C 2.061 179.693 177.584 0.081 0.000 1.181 402 A CA 1.500 53.538 52.037 0.002 0.000 0.623 402 A CB -0.966 18.042 19.000 0.014 0.000 0.818 402 A HN 0.603 nan 8.150 nan 0.000 0.443 403 Y N 0.216 120.530 120.300 0.025 0.000 2.145 403 Y HA -0.290 4.067 4.550 -0.322 0.000 0.286 403 Y C 2.562 178.552 175.900 0.150 0.000 1.145 403 Y CA 1.682 59.826 58.100 0.074 0.000 1.148 403 Y CB -0.796 37.716 38.460 0.087 0.000 0.981 403 Y HN 0.373 nan 8.280 nan 0.000 0.507 404 C N 0.458 119.863 119.300 0.175 0.000 2.429 404 C HA -0.141 4.122 4.460 -0.328 0.000 0.277 404 C C 2.580 177.636 174.990 0.110 0.000 1.262 404 C CA 1.361 60.501 59.018 0.203 0.000 1.733 404 C CB -0.986 26.927 27.740 0.289 0.000 2.010 404 C HN 0.450 nan 8.230 nan 0.000 0.483 405 K N 0.096 120.528 120.400 0.053 0.000 2.057 405 K HA -0.137 3.986 4.320 -0.328 0.000 0.207 405 K C 2.085 178.688 176.600 0.005 0.000 1.049 405 K CA 1.269 57.574 56.287 0.030 0.000 0.931 405 K CB -0.581 31.924 32.500 0.008 0.000 0.714 405 K HN 0.657 nan 8.250 nan 0.000 0.440 406 H N -0.284 118.718 119.070 -0.114 0.000 2.372 406 H HA 0.016 4.375 4.556 -0.329 0.000 0.301 406 H C 1.712 176.887 175.328 -0.256 0.000 1.065 406 H CA 1.503 57.460 56.048 -0.152 0.000 1.364 406 H CB 0.414 30.096 29.762 -0.133 0.000 1.406 406 H HN -0.060 nan 8.280 nan 0.000 0.521 407 K N 0.109 120.322 120.400 -0.310 0.000 2.116 407 K HA -0.073 4.050 4.320 -0.328 0.000 0.203 407 K C -0.136 175.991 176.600 -0.788 0.000 1.052 407 K CA 0.942 56.836 56.287 -0.655 0.000 0.952 407 K CB 0.056 31.895 32.500 -1.101 0.000 0.729 407 K HN 0.258 nan 8.250 nan 0.000 0.446 408 Y N 0.208 120.420 120.300 -0.146 0.000 2.511 408 Y HA 0.278 4.631 4.550 -0.329 0.000 0.356 408 Y C -1.984 173.878 175.900 -0.063 0.000 1.002 408 Y CA -2.116 55.935 58.100 -0.081 0.000 1.127 408 Y CB 1.258 39.696 38.460 -0.037 0.000 1.137 408 Y HN 0.073 nan 8.280 nan 0.000 0.652 409 P HA -0.233 nan 4.420 nan 0.000 0.219 409 P C 1.082 178.396 177.300 0.024 0.000 1.146 409 P CA 1.621 64.717 63.100 -0.007 0.000 0.808 409 P CB 0.474 32.135 31.700 -0.064 0.000 0.779 410 E N 0.672 120.895 120.200 0.038 0.000 2.418 410 E HA -0.140 4.013 4.350 -0.328 0.000 0.197 410 E C 0.317 176.946 176.600 0.048 0.000 1.026 410 E CA 0.620 57.043 56.400 0.038 0.000 0.862 410 E CB -0.405 29.317 29.700 0.037 0.000 0.799 410 E HN 0.412 nan 8.360 nan 0.000 0.518 411 Q N 1.759 121.602 119.800 0.072 0.000 2.644 411 Q HA 0.217 4.360 4.340 -0.328 0.000 0.245 411 Q C -1.922 174.114 176.000 0.059 0.000 1.064 411 Q CA -1.809 54.026 55.803 0.053 0.000 0.860 411 Q CB 1.572 30.332 28.738 0.036 0.000 1.145 411 Q HN 0.073 nan 8.270 nan 0.000 0.515 412 P HA -0.173 nan 4.420 nan 0.000 0.218 412 P C 0.842 178.186 177.300 0.072 0.000 1.148 412 P CA 1.241 64.375 63.100 0.056 0.000 0.822 412 P CB 0.321 32.044 31.700 0.039 0.000 0.784 413 G N -0.482 108.350 108.800 0.054 0.000 3.233 413 G HA2 -0.020 3.743 3.960 -0.328 0.000 0.227 413 G HA3 -0.020 3.743 3.960 -0.328 0.000 0.227 413 G C 1.631 176.562 174.900 0.052 0.000 1.175 413 G CA -0.276 44.855 45.100 0.053 0.000 0.781 413 G HN 0.208 nan 8.290 nan 0.000 0.542 414 R N -0.468 120.070 120.500 0.063 0.000 2.096 414 R HA -0.089 4.054 4.340 -0.328 0.000 0.235 414 R C 1.977 178.340 176.300 0.105 0.000 1.127 414 R CA 1.115 57.238 56.100 0.038 0.000 0.968 414 R CB -0.323 29.972 30.300 -0.009 0.000 0.861 414 R HN 0.335 nan 8.270 nan 0.000 0.440 415 F N 0.983 120.943 119.950 0.016 0.000 2.102 415 F HA -0.100 4.230 4.527 -0.328 0.000 0.298 415 F C 2.050 177.853 175.800 0.005 0.000 1.105 415 F CA 1.477 59.497 58.000 0.033 0.000 1.239 415 F CB -0.658 38.372 39.000 0.051 0.000 0.991 415 F HN 0.081 nan 8.300 nan 0.000 0.474 416 A N 0.131 122.893 122.820 -0.097 0.000 1.930 416 A HA -0.211 3.912 4.320 -0.328 0.000 0.217 416 A C 2.337 179.816 177.584 -0.174 0.000 1.175 416 A CA 1.742 53.648 52.037 -0.217 0.000 0.627 416 A CB -0.868 18.086 19.000 -0.077 0.000 0.815 416 A HN 0.467 nan 8.150 nan 0.000 0.443 417 K N -0.273 120.072 120.400 -0.093 0.000 2.063 417 K HA -0.109 4.014 4.320 -0.328 0.000 0.208 417 K C 1.865 178.408 176.600 -0.096 0.000 1.048 417 K CA 1.450 57.690 56.287 -0.079 0.000 0.928 417 K CB -0.314 32.155 32.500 -0.051 0.000 0.713 417 K HN 0.497 nan 8.250 nan 0.000 0.442 418 L N 0.772 121.935 121.223 -0.101 0.000 2.017 418 L HA -0.198 3.946 4.340 -0.328 0.000 0.208 418 L C 2.382 179.169 176.870 -0.138 0.000 1.073 418 L CA 1.098 55.884 54.840 -0.090 0.000 0.745 418 L CB -0.403 41.634 42.059 -0.036 0.000 0.894 418 L HN 0.232 nan 8.230 nan 0.000 0.432 419 L N -0.492 120.583 121.223 -0.246 0.000 2.131 419 L HA -0.202 3.942 4.340 -0.328 0.000 0.210 419 L C 2.191 178.960 176.870 -0.168 0.000 1.092 419 L CA 0.941 55.632 54.840 -0.248 0.000 0.759 419 L CB -0.365 41.446 42.059 -0.413 0.000 0.903 419 L HN 0.307 nan 8.230 nan 0.000 0.435 420 L N -0.407 120.725 121.223 -0.151 0.000 2.650 420 L HA -0.039 4.104 4.340 -0.328 0.000 0.235 420 L C 2.009 178.827 176.870 -0.087 0.000 1.149 420 L CA -0.031 54.744 54.840 -0.109 0.000 0.887 420 L CB -0.286 41.715 42.059 -0.096 0.000 1.021 420 L HN 0.187 nan 8.230 nan 0.000 0.441 421 R N -0.499 119.948 120.500 -0.088 0.000 2.280 421 R HA 0.158 4.301 4.340 -0.328 0.000 0.195 421 R C 1.927 178.179 176.300 -0.081 0.000 0.935 421 R CA 0.370 56.423 56.100 -0.079 0.000 1.033 421 R CB -0.304 29.951 30.300 -0.076 0.000 0.964 421 R HN 0.347 nan 8.270 nan 0.000 0.489 422 L N 0.746 121.921 121.223 -0.081 0.000 2.083 422 L HA -0.084 4.059 4.340 -0.328 0.000 0.209 422 L C -0.650 176.180 176.870 -0.067 0.000 1.083 422 L CA 1.385 56.181 54.840 -0.073 0.000 0.752 422 L CB -1.314 40.706 42.059 -0.064 0.000 0.899 422 L HN 0.064 nan 8.230 nan 0.000 0.433 423 P HA -0.103 nan 4.420 nan 0.000 0.217 423 P C 1.535 178.802 177.300 -0.055 0.000 1.151 423 P CA 1.480 64.549 63.100 -0.053 0.000 0.828 423 P CB 0.065 31.736 31.700 -0.048 0.000 0.788 424 A N -0.419 122.365 122.820 -0.060 0.000 1.902 424 A HA -0.178 3.945 4.320 -0.328 0.000 0.217 424 A C 2.114 179.653 177.584 -0.076 0.000 1.181 424 A CA 1.408 53.408 52.037 -0.062 0.000 0.623 424 A CB -1.675 17.286 19.000 -0.064 0.000 0.818 424 A HN 0.147 nan 8.150 nan 0.000 0.443 425 L N -0.239 120.931 121.223 -0.090 0.000 2.046 425 L HA -0.134 4.009 4.340 -0.328 0.000 0.208 425 L C 2.392 179.199 176.870 -0.104 0.000 1.077 425 L CA 2.482 57.254 54.840 -0.113 0.000 0.747 425 L CB -0.618 41.366 42.059 -0.124 0.000 0.896 425 L HN 0.418 nan 8.230 nan 0.000 0.432 426 R N -0.655 119.795 120.500 -0.083 0.000 2.070 426 R HA -0.146 3.997 4.340 -0.328 0.000 0.233 426 R C 2.572 178.834 176.300 -0.064 0.000 1.137 426 R CA 1.997 58.054 56.100 -0.073 0.000 0.945 426 R CB -1.166 29.102 30.300 -0.052 0.000 0.845 426 R HN 0.502 nan 8.270 nan 0.000 0.430 427 S N -0.455 115.214 115.700 -0.053 0.000 2.356 427 S HA -0.072 4.201 4.470 -0.328 0.000 0.223 427 S C 1.974 176.549 174.600 -0.040 0.000 1.032 427 S CA 1.521 59.698 58.200 -0.039 0.000 1.005 427 S CB -0.304 62.877 63.200 -0.033 0.000 0.867 427 S HN 0.408 nan 8.310 nan 0.000 0.449 428 I N 1.178 121.714 120.570 -0.056 0.000 2.226 428 I HA -0.095 3.878 4.170 -0.328 0.000 0.245 428 I C 2.694 178.770 176.117 -0.069 0.000 1.100 428 I CA 1.126 62.391 61.300 -0.059 0.000 1.374 428 I CB -0.877 37.075 38.000 -0.080 0.000 1.057 428 I HN 0.460 nan 8.210 nan 0.000 0.413 429 G N 1.055 109.795 108.800 -0.100 0.000 2.440 429 G HA2 -0.209 3.554 3.960 -0.328 0.000 0.218 429 G HA3 -0.209 3.554 3.960 -0.328 0.000 0.218 429 G C 1.714 176.552 174.900 -0.104 0.000 1.154 429 G CA 0.533 45.551 45.100 -0.137 0.000 0.767 429 G HN 0.267 nan 8.290 nan 0.000 0.552 430 L N -0.128 121.057 121.223 -0.062 0.000 2.083 430 L HA -0.032 4.111 4.340 -0.328 0.000 0.209 430 L C 2.767 179.655 176.870 0.031 0.000 1.083 430 L CA 1.406 56.236 54.840 -0.017 0.000 0.752 430 L CB -0.219 41.836 42.059 -0.008 0.000 0.899 430 L HN 0.164 nan 8.230 nan 0.000 0.433 431 K N -0.264 120.156 120.400 0.034 0.000 2.103 431 K HA -0.162 3.961 4.320 -0.328 0.000 0.204 431 K C 2.183 178.889 176.600 0.177 0.000 1.052 431 K CA 1.427 57.775 56.287 0.101 0.000 0.945 431 K CB -0.798 31.748 32.500 0.076 0.000 0.722 431 K HN 0.327 nan 8.250 nan 0.000 0.443 432 C N 0.088 119.422 119.300 0.057 0.000 2.446 432 C HA 0.042 4.305 4.460 -0.328 0.000 0.277 432 C C 2.369 177.413 174.990 0.091 0.000 1.275 432 C CA 0.508 59.549 59.018 0.039 0.000 1.727 432 C CB -1.048 26.679 27.740 -0.022 0.000 2.010 432 C HN 0.583 nan 8.230 nan 0.000 0.486 433 L N 0.502 121.739 121.223 0.024 0.000 2.079 433 L HA -0.169 3.974 4.340 -0.328 0.000 0.210 433 L C 2.741 179.713 176.870 0.170 0.000 1.081 433 L CA 2.038 56.883 54.840 0.008 0.000 0.752 433 L CB -0.729 41.350 42.059 0.033 0.000 0.896 433 L HN 0.487 nan 8.230 nan 0.000 0.433 434 E N -1.031 119.305 120.200 0.226 0.000 2.085 434 E HA -0.241 3.913 4.350 -0.328 0.000 0.194 434 E C 2.096 178.778 176.600 0.137 0.000 0.994 434 E CA 1.132 57.664 56.400 0.220 0.000 0.801 434 E CB -0.095 29.665 29.700 0.099 0.000 0.743 434 E HN 0.594 nan 8.360 nan 0.000 0.453 435 H N 0.253 119.337 119.070 0.022 0.000 2.357 435 H HA -0.080 4.281 4.556 -0.325 0.000 0.301 435 H C 2.410 177.716 175.328 -0.038 0.000 1.082 435 H CA 0.990 56.984 56.048 -0.089 0.000 1.342 435 H CB -0.020 29.742 29.762 -0.001 0.000 1.389 435 H HN 0.156 nan 8.280 nan 0.000 0.511 436 L N -0.088 121.275 121.223 0.232 0.000 2.046 436 L HA -0.197 3.946 4.340 -0.328 0.000 0.208 436 L C 2.401 179.331 176.870 0.100 0.000 1.077 436 L CA 1.189 56.152 54.840 0.205 0.000 0.747 436 L CB -0.509 41.565 42.059 0.024 0.000 0.896 436 L HN 0.160 nan 8.230 nan 0.000 0.432 437 F N -1.395 118.655 119.950 0.166 0.000 2.216 437 F HA -0.265 4.069 4.527 -0.323 0.000 0.300 437 F C 2.320 178.168 175.800 0.079 0.000 1.085 437 F CA 1.100 59.170 58.000 0.117 0.000 1.326 437 F CB -0.290 38.766 39.000 0.092 0.000 1.027 437 F HN -0.012 nan 8.300 nan 0.000 0.497 438 F N 0.013 119.993 119.950 0.050 0.000 2.113 438 F HA -0.178 4.151 4.527 -0.331 0.000 0.297 438 F C 2.007 177.765 175.800 -0.069 0.000 1.103 438 F CA 1.429 59.365 58.000 -0.106 0.000 1.248 438 F CB -0.780 38.016 39.000 -0.341 0.000 0.999 438 F HN -0.118 nan 8.300 nan 0.000 0.475 439 F N 0.660 120.710 119.950 0.166 0.000 2.134 439 F HA -0.216 4.111 4.527 -0.333 0.000 0.299 439 F C 2.597 178.382 175.800 -0.026 0.000 1.097 439 F CA 1.570 59.602 58.000 0.054 0.000 1.264 439 F CB -0.547 38.523 39.000 0.116 0.000 1.001 439 F HN -0.092 nan 8.300 nan 0.000 0.479 440 K N 0.705 121.222 120.400 0.196 0.000 2.026 440 K HA -0.216 3.907 4.320 -0.328 0.000 0.208 440 K C 2.112 178.741 176.600 0.048 0.000 1.048 440 K CA 1.278 57.639 56.287 0.124 0.000 0.929 440 K CB -0.399 32.195 32.500 0.156 0.000 0.713 440 K HN 0.193 nan 8.250 nan 0.000 0.439 441 L N 1.602 122.824 121.223 -0.002 0.000 2.042 441 L HA -0.177 3.966 4.340 -0.328 0.000 0.210 441 L C 2.051 178.830 176.870 -0.152 0.000 1.076 441 L CA 1.433 56.226 54.840 -0.078 0.000 0.749 441 L CB -0.320 41.665 42.059 -0.124 0.000 0.893 441 L HN 0.235 nan 8.230 nan 0.000 0.432 442 I N 0.100 120.512 120.570 -0.264 0.000 2.286 442 I HA -0.086 3.888 4.170 -0.328 0.000 0.248 442 I C 2.058 178.128 176.117 -0.078 0.000 1.115 442 I CA 1.356 62.521 61.300 -0.225 0.000 1.392 442 I CB -1.948 35.892 38.000 -0.268 0.000 1.065 442 I HN 0.532 nan 8.210 nan 0.000 0.418 443 G N 1.575 110.358 108.800 -0.028 0.000 2.148 443 G HA2 -0.289 3.474 3.960 -0.328 0.000 0.254 443 G HA3 -0.289 3.474 3.960 -0.328 0.000 0.254 443 G C 0.653 175.560 174.900 0.012 0.000 0.981 443 G CA 0.745 45.846 45.100 0.002 0.000 0.670 443 G HN 0.530 nan 8.290 nan 0.000 0.528 444 D N -0.173 120.242 120.400 0.024 0.000 2.249 444 D HA 0.037 4.481 4.640 -0.328 0.000 0.205 444 D C 0.858 177.171 176.300 0.021 0.000 0.962 444 D CA 1.224 55.243 54.000 0.031 0.000 0.860 444 D CB -0.384 40.450 40.800 0.057 0.000 0.955 444 D HN 0.313 nan 8.370 nan 0.000 0.505 445 T N 2.408 116.978 114.554 0.028 0.000 2.767 445 T HA 0.435 4.588 4.350 -0.328 0.000 0.288 445 T C -2.551 172.143 174.700 -0.010 0.000 0.963 445 T CA -1.246 60.841 62.100 -0.022 0.000 1.019 445 T CB 1.788 70.605 68.868 -0.087 0.000 0.923 445 T HN -0.067 nan 8.240 nan 0.000 0.468 446 P HA 0.307 nan 4.420 nan 0.000 0.271 446 P C -0.781 176.516 177.300 -0.005 0.000 1.233 446 P CA -0.083 63.012 63.100 -0.008 0.000 0.764 446 P CB 0.224 31.917 31.700 -0.013 0.000 0.825 447 I N 3.250 123.827 120.570 0.011 0.000 2.382 447 I HA 0.220 4.194 4.170 -0.328 0.000 0.286 447 I C 0.401 176.533 176.117 0.025 0.000 1.002 447 I CA -0.778 60.532 61.300 0.017 0.000 1.135 447 I CB 1.480 39.496 38.000 0.027 0.000 1.288 447 I HN 0.177 nan 8.210 nan 0.000 0.448 448 D N 3.417 123.838 120.400 0.034 0.000 2.361 448 D HA 0.010 4.453 4.640 -0.328 0.000 0.239 448 D C 1.536 177.880 176.300 0.074 0.000 1.200 448 D CA 0.245 54.282 54.000 0.062 0.000 0.915 448 D CB 1.135 41.991 40.800 0.094 0.000 1.170 448 D HN 0.688 nan 8.370 nan 0.000 0.444 449 T N -1.295 113.318 114.554 0.099 0.000 2.624 449 T HA -0.280 3.873 4.350 -0.328 0.000 0.268 449 T C 1.955 176.724 174.700 0.114 0.000 1.041 449 T CA 1.174 63.330 62.100 0.093 0.000 1.159 449 T CB -0.739 68.186 68.868 0.095 0.000 0.863 449 T HN 0.495 nan 8.240 nan 0.000 0.434 450 F N 0.622 120.521 119.950 -0.086 0.000 2.163 450 F HA 0.072 4.416 4.527 -0.305 0.000 0.297 450 F C 2.311 177.922 175.800 -0.315 0.000 1.094 450 F CA 0.431 58.264 58.000 -0.279 0.000 1.290 450 F CB -0.050 38.594 39.000 -0.595 0.000 1.017 450 F HN 0.164 nan 8.300 nan 0.000 0.483 451 L N 0.573 121.726 121.223 -0.116 0.000 2.046 451 L HA -0.243 3.900 4.340 -0.328 0.000 0.208 451 L C 2.259 179.021 176.870 -0.179 0.000 1.077 451 L CA 1.698 56.370 54.840 -0.280 0.000 0.747 451 L CB -0.853 41.118 42.059 -0.147 0.000 0.896 451 L HN 0.236 nan 8.230 nan 0.000 0.432 452 M N -0.195 119.374 119.600 -0.050 0.000 2.117 452 M HA -0.227 4.056 4.480 -0.328 0.000 0.262 452 M C 2.240 178.540 176.300 -0.000 0.000 1.065 452 M CA 2.072 57.368 55.300 -0.005 0.000 1.114 452 M CB -0.551 32.064 32.600 0.026 0.000 1.361 452 M HN 0.482 nan 8.290 nan 0.000 0.408 453 E N -0.758 119.447 120.200 0.009 0.000 2.110 453 E HA -0.213 3.940 4.350 -0.328 0.000 0.193 453 E C 1.782 178.373 176.600 -0.015 0.000 0.988 453 E CA 1.409 57.826 56.400 0.028 0.000 0.804 453 E CB 0.004 29.747 29.700 0.072 0.000 0.745 453 E HN 0.430 nan 8.360 nan 0.000 0.458 454 M N 0.250 119.747 119.600 -0.171 0.000 2.229 454 M HA -0.069 4.214 4.480 -0.328 0.000 0.264 454 M C 2.200 178.487 176.300 -0.021 0.000 1.063 454 M CA 1.029 56.139 55.300 -0.317 0.000 1.114 454 M CB -0.469 31.437 32.600 -1.156 0.000 1.387 454 M HN 0.245 nan 8.290 nan 0.000 0.420 455 L N -0.736 120.486 121.223 -0.001 0.000 2.418 455 L HA -0.019 4.124 4.340 -0.328 0.000 0.218 455 L C 0.457 177.512 176.870 0.308 0.000 1.125 455 L CA 0.225 55.146 54.840 0.135 0.000 0.835 455 L CB -0.121 41.936 42.059 -0.004 0.000 0.953 455 L HN 0.237 nan 8.230 nan 0.000 0.454 456 E N 0.878 121.190 120.200 0.186 0.000 2.229 456 E HA 0.384 4.537 4.350 -0.328 0.000 0.283 456 E C 0.227 176.922 176.600 0.157 0.000 1.030 456 E CA -0.515 55.989 56.400 0.173 0.000 0.836 456 E CB 1.323 31.087 29.700 0.106 0.000 1.068 456 E HN 0.180 nan 8.360 nan 0.000 0.401 457 A N 4.944 127.853 122.820 0.148 0.000 2.644 457 A HA 0.010 4.133 4.320 -0.328 0.000 0.230 457 A C -1.672 175.968 177.584 0.093 0.000 1.080 457 A CA -0.745 51.361 52.037 0.114 0.000 0.773 457 A CB -0.645 18.397 19.000 0.070 0.000 1.007 457 A HN 0.466 nan 8.150 nan 0.000 0.512 458 P HA 0.000 nan 4.420 nan 0.000 0.216 458 P CA 0.000 63.144 63.100 0.073 0.000 0.800 458 P CB 0.000 31.742 31.700 0.070 0.000 0.726