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 3mpl_1_A DATA FIRST_RESID 292 DATA SEQUENCE HPAYSAREQQ WMADHPVVKV AVLNLFAPFT LFRXXEQFGG ISAAVLQLLQ DATA SEQUENCE LRTGLDFEII GVDTVEELIA KLRSGEADMA GALEVNSARE SFLSFSRPYV DATA SEQUENCE RNGMVIVTRQ DPDAPVDADH LDGRTVALVR NSAAIPLLQR RYPQAKVVTA DATA SEQUENCE DNPSEAMLMV ANGQADAVVE TQISASYYVN RYFAGKLRIA SALDLPPAEI DATA SEQUENCE ALATTRGQTE LMSILNKALY SISNDELASI ISRWR 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 292 H HA 0.000 nan 4.556 nan 0.000 0.296 292 H C 0.000 175.284 175.328 -0.073 0.000 0.993 292 H CA 0.000 56.044 56.048 -0.006 0.000 1.023 292 H CB 0.000 29.779 29.762 0.028 0.000 1.292 293 P HA 0.281 nan 4.420 nan 0.000 0.268 293 P C -1.350 175.696 177.300 -0.423 0.000 1.204 293 P CA 0.415 63.342 63.100 -0.289 0.000 0.768 293 P CB 1.137 32.442 31.700 -0.658 0.000 0.842 294 A N 3.316 125.950 122.820 -0.309 0.000 2.774 294 A HA 0.315 4.615 4.320 -0.034 0.000 0.326 294 A C -0.642 176.802 177.584 -0.234 0.000 1.478 294 A CA -0.507 51.402 52.037 -0.214 0.000 1.099 294 A CB -0.955 17.999 19.000 -0.077 0.000 1.148 294 A HN 0.428 nan 8.150 nan 0.000 0.519 295 Y N 1.327 121.655 120.300 0.047 0.000 2.336 295 Y HA 0.308 4.839 4.550 -0.033 0.000 0.331 295 Y C 1.489 177.410 175.900 0.035 0.000 1.211 295 Y CA 0.156 58.278 58.100 0.037 0.000 1.346 295 Y CB 0.698 39.186 38.460 0.048 0.000 1.271 295 Y HN 0.697 nan 8.280 nan 0.000 0.538 296 S N 0.792 116.610 115.700 0.197 0.000 2.624 296 S HA 0.444 4.894 4.470 -0.034 0.000 0.263 296 S C 1.212 175.886 174.600 0.122 0.000 1.287 296 S CA -0.393 57.879 58.200 0.119 0.000 0.990 296 S CB 1.129 64.378 63.200 0.082 0.000 0.950 296 S HN 0.837 nan 8.310 nan 0.000 0.561 297 A N 1.127 124.000 122.820 0.088 0.000 1.902 297 A HA -0.038 4.261 4.320 -0.034 0.000 0.217 297 A C 2.369 180.007 177.584 0.090 0.000 1.181 297 A CA 1.332 53.417 52.037 0.081 0.000 0.623 297 A CB -0.765 18.271 19.000 0.059 0.000 0.818 297 A HN 0.890 nan 8.150 nan 0.000 0.443 298 R N -0.421 120.132 120.500 0.088 0.000 2.096 298 R HA -0.113 4.206 4.340 -0.034 0.000 0.235 298 R C 2.123 178.508 176.300 0.142 0.000 1.127 298 R CA 1.661 57.823 56.100 0.103 0.000 0.968 298 R CB -0.225 30.123 30.300 0.081 0.000 0.861 298 R HN 0.696 nan 8.270 nan 0.000 0.440 299 E N -0.206 120.068 120.200 0.124 0.000 2.072 299 E HA -0.241 4.088 4.350 -0.034 0.000 0.191 299 E C 1.975 178.660 176.600 0.142 0.000 0.985 299 E CA 0.967 57.443 56.400 0.125 0.000 0.801 299 E CB 0.040 29.807 29.700 0.111 0.000 0.750 299 E HN 0.142 nan 8.360 nan 0.000 0.452 300 Q N 0.948 120.821 119.800 0.121 0.000 2.077 300 Q HA -0.273 4.047 4.340 -0.034 0.000 0.206 300 Q C 2.060 178.119 176.000 0.098 0.000 0.989 300 Q CA 1.967 57.826 55.803 0.093 0.000 0.853 300 Q CB -0.172 28.622 28.738 0.092 0.000 0.907 300 Q HN 0.100 nan 8.270 nan 0.000 0.418 301 Q N -1.127 118.743 119.800 0.116 0.000 2.050 301 Q HA -0.161 4.158 4.340 -0.034 0.000 0.202 301 Q C 1.638 177.714 176.000 0.126 0.000 0.980 301 Q CA 2.033 57.892 55.803 0.094 0.000 0.840 301 Q CB -0.846 27.949 28.738 0.095 0.000 0.898 301 Q HN 0.587 nan 8.270 nan 0.000 0.424 302 W N 0.264 121.596 121.300 0.054 0.000 2.335 302 W HA -0.209 4.429 4.660 -0.038 0.000 0.311 302 W C 1.831 178.441 176.519 0.151 0.000 1.213 302 W CA 2.167 59.587 57.345 0.125 0.000 1.274 302 W CB -0.150 29.335 29.460 0.042 0.000 1.148 302 W HN 0.201 nan 8.180 nan 0.000 0.498 303 M N -0.225 119.556 119.600 0.302 0.000 2.229 303 M HA -0.123 4.336 4.480 -0.034 0.000 0.264 303 M C 2.255 178.531 176.300 -0.039 0.000 1.063 303 M CA 1.582 56.953 55.300 0.118 0.000 1.114 303 M CB -0.805 31.830 32.600 0.057 0.000 1.387 303 M HN 0.137 nan 8.290 nan 0.000 0.420 304 A N 0.488 123.283 122.820 -0.042 0.000 1.930 304 A HA -0.148 4.151 4.320 -0.034 0.000 0.217 304 A C 1.689 179.166 177.584 -0.177 0.000 1.175 304 A CA 1.699 53.684 52.037 -0.085 0.000 0.627 304 A CB -0.453 18.516 19.000 -0.051 0.000 0.815 304 A HN 0.368 nan 8.150 nan 0.000 0.443 305 D N -0.993 119.246 120.400 -0.268 0.000 2.289 305 D HA 0.015 4.634 4.640 -0.034 0.000 0.207 305 D C -0.142 175.645 176.300 -0.855 0.000 0.966 305 D CA 0.911 54.603 54.000 -0.513 0.000 0.868 305 D CB -0.163 40.288 40.800 -0.582 0.000 0.943 305 D HN 0.646 nan 8.370 nan 0.000 0.514 306 H N -0.212 118.510 119.070 -0.579 0.000 2.317 306 H HA 0.186 4.720 4.556 -0.036 0.000 0.231 306 H C -1.591 173.527 175.328 -0.350 0.000 1.442 306 H CA -1.286 54.399 56.048 -0.605 0.000 1.336 306 H CB 1.122 30.105 29.762 -1.298 0.000 1.533 306 H HN -0.023 nan 8.280 nan 0.000 0.522 307 P HA -0.112 nan 4.420 nan 0.000 0.220 307 P C 0.075 177.312 177.300 -0.105 0.000 1.148 307 P CA 0.727 63.755 63.100 -0.119 0.000 0.803 307 P CB 0.754 32.388 31.700 -0.110 0.000 0.782 308 V N 1.114 120.981 119.914 -0.079 0.000 2.378 308 V HA 0.237 4.336 4.120 -0.034 0.000 0.288 308 V C 0.117 176.233 176.094 0.036 0.000 1.016 308 V CA -0.790 61.486 62.300 -0.039 0.000 0.840 308 V CB 2.292 34.101 31.823 -0.023 0.000 0.994 308 V HN -0.277 nan 8.190 nan 0.000 0.431 309 V N 5.385 125.359 119.914 0.100 0.000 2.435 309 V HA 0.421 4.520 4.120 -0.034 0.000 0.290 309 V C 0.064 176.326 176.094 0.280 0.000 1.030 309 V CA -0.986 61.468 62.300 0.256 0.000 0.881 309 V CB 1.943 34.019 31.823 0.421 0.000 0.983 309 V HN 0.827 nan 8.190 nan 0.000 0.445 310 K N 3.664 124.185 120.400 0.202 0.000 2.276 310 K HA 0.604 4.903 4.320 -0.034 0.000 0.285 310 K C -1.012 175.657 176.600 0.114 0.000 1.062 310 K CA -0.372 55.999 56.287 0.141 0.000 0.918 310 K CB 1.572 34.127 32.500 0.092 0.000 1.055 310 K HN 0.429 nan 8.250 nan 0.000 0.477 311 V N 2.572 122.526 119.914 0.067 0.000 2.409 311 V HA 0.445 4.545 4.120 -0.034 0.000 0.291 311 V C -0.193 175.874 176.094 -0.044 0.000 1.020 311 V CA -0.980 61.311 62.300 -0.015 0.000 0.848 311 V CB 1.406 33.157 31.823 -0.120 0.000 0.990 311 V HN 0.897 nan 8.190 nan 0.000 0.430 312 A N 4.987 127.793 122.820 -0.023 0.000 2.310 312 A HA 0.924 5.223 4.320 -0.034 0.000 0.299 312 A C -0.291 177.292 177.584 -0.002 0.000 1.147 312 A CA -0.410 51.621 52.037 -0.010 0.000 0.818 312 A CB 1.361 20.366 19.000 0.008 0.000 1.096 312 A HN 1.520 nan 8.150 nan 0.000 0.495 313 V N 0.229 120.160 119.914 0.030 0.000 3.114 313 V HA 0.685 4.784 4.120 -0.034 0.000 0.308 313 V C -0.574 175.623 176.094 0.172 0.000 1.168 313 V CA -1.055 61.306 62.300 0.100 0.000 1.015 313 V CB 1.329 33.187 31.823 0.059 0.000 1.050 313 V HN 0.762 nan 8.190 nan 0.000 0.433 314 L N 2.634 123.983 121.223 0.209 0.000 2.380 314 L HA 0.422 4.742 4.340 -0.034 0.000 0.273 314 L C 1.381 178.452 176.870 0.334 0.000 1.138 314 L CA -0.347 54.620 54.840 0.212 0.000 0.832 314 L CB 0.443 42.580 42.059 0.129 0.000 1.124 314 L HN 0.722 nan 8.230 nan 0.000 0.454 315 N N 2.728 121.616 118.700 0.313 0.000 2.270 315 N HA -0.008 4.712 4.740 -0.034 0.000 0.181 315 N C 0.331 176.061 175.510 0.366 0.000 1.016 315 N CA 1.195 54.498 53.050 0.423 0.000 0.870 315 N CB 0.082 38.724 38.487 0.258 0.000 0.979 315 N HN 0.471 nan 8.380 nan 0.000 0.431 316 L N 0.199 121.601 121.223 0.297 0.000 2.732 316 L HA 0.295 4.615 4.340 -0.034 0.000 0.246 316 L C -0.586 176.506 176.870 0.371 0.000 1.407 316 L CA -0.293 54.718 54.840 0.284 0.000 0.861 316 L CB 0.442 42.627 42.059 0.209 0.000 1.161 316 L HN -0.138 nan 8.230 nan 0.000 0.510 317 F N 1.642 121.696 119.950 0.174 0.000 2.818 317 F HA 0.593 5.098 4.527 -0.037 0.000 0.369 317 F C 0.876 176.764 175.800 0.146 0.000 1.327 317 F CA -1.246 56.870 58.000 0.195 0.000 1.211 317 F CB 0.201 39.308 39.000 0.178 0.000 1.036 317 F HN 0.211 nan 8.300 nan 0.000 0.510 318 A N 2.464 125.312 122.820 0.048 0.000 2.498 318 A HA 0.403 4.703 4.320 -0.034 0.000 0.239 318 A C -1.727 175.487 177.584 -0.617 0.000 1.068 318 A CA -0.694 51.122 52.037 -0.370 0.000 0.766 318 A CB -0.261 18.616 19.000 -0.204 0.000 1.003 318 A HN 0.336 nan 8.150 nan 0.000 0.497 319 P HA 0.134 nan 4.420 nan 0.000 0.261 319 P C 0.443 176.824 177.300 -1.532 0.000 1.352 319 P CA 0.169 62.330 63.100 -1.566 0.000 0.891 319 P CB 0.061 30.858 31.700 -1.506 0.000 1.383 320 F N 1.176 120.597 119.950 -0.882 0.000 2.037 320 F HA 0.012 4.517 4.527 -0.037 0.000 0.291 320 F C 1.634 177.125 175.800 -0.514 0.000 1.137 320 F CA 1.425 58.983 58.000 -0.736 0.000 1.178 320 F CB -1.510 36.942 39.000 -0.914 0.000 0.995 320 F HN -0.114 nan 8.300 nan 0.000 0.472 321 T N -0.151 114.348 114.554 -0.092 0.000 2.863 321 T HA 0.711 5.040 4.350 -0.034 0.000 0.285 321 T C -0.907 173.798 174.700 0.008 0.000 1.009 321 T CA -0.749 61.370 62.100 0.031 0.000 0.989 321 T CB 1.934 71.021 68.868 0.365 0.000 1.004 321 T HN 0.258 nan 8.240 nan 0.000 0.455 322 L N -1.142 120.015 121.223 -0.110 0.000 2.869 322 L HA 0.877 5.197 4.340 -0.034 0.000 0.265 322 L C -2.056 174.671 176.870 -0.238 0.000 1.011 322 L CA -1.307 53.513 54.840 -0.034 0.000 0.913 322 L CB 0.977 43.022 42.059 -0.023 0.000 1.490 322 L HN 0.631 nan 8.230 nan 0.000 0.410 323 F N 0.879 120.947 119.950 0.197 0.000 2.507 323 F HA 0.748 5.279 4.527 0.007 0.000 0.325 323 F C 0.665 176.559 175.800 0.156 0.000 1.116 323 F CA -0.680 57.437 58.000 0.194 0.000 0.930 323 F CB 1.601 40.706 39.000 0.175 0.000 1.146 323 F HN 0.451 nan 8.300 nan 0.000 0.447 328 Q N 0.536 120.501 119.800 0.274 0.000 2.327 328 Q HA 0.300 4.619 4.340 -0.034 0.000 0.254 328 Q C -0.105 176.080 176.000 0.308 0.000 0.952 328 Q CA -0.503 55.468 55.803 0.280 0.000 0.884 328 Q CB 0.870 29.711 28.738 0.172 0.000 1.224 328 Q HN 0.216 nan 8.270 nan 0.000 0.422 329 F N 1.492 121.476 119.950 0.057 0.000 2.578 329 F HA 0.397 4.912 4.527 -0.021 0.000 0.376 329 F C 0.463 176.138 175.800 -0.208 0.000 1.085 329 F CA 0.322 58.103 58.000 -0.363 0.000 1.260 329 F CB 0.177 39.039 39.000 -0.229 0.000 1.095 329 F HN 0.555 nan 8.300 nan 0.000 0.573 330 G N 1.969 110.386 108.800 -0.638 0.000 2.866 330 G HA2 0.689 4.629 3.960 -0.034 0.000 0.289 330 G HA3 0.689 4.629 3.960 -0.034 0.000 0.289 330 G C -0.638 173.825 174.900 -0.730 0.000 1.396 330 G CA -0.298 44.496 45.100 -0.510 0.000 0.848 330 G HN 1.541 nan 8.290 nan 0.000 0.515 331 G N -1.705 106.733 108.800 -0.604 0.000 2.525 331 G HA2 0.015 3.955 3.960 -0.034 0.000 0.685 331 G HA3 0.015 3.955 3.960 -0.034 0.000 0.685 331 G C 0.803 175.123 174.900 -0.968 0.000 1.290 331 G CA -0.085 44.258 45.100 -1.262 0.000 0.915 331 G HN 0.965 nan 8.290 nan 0.000 0.548 332 I N 0.542 120.400 120.570 -1.187 0.000 2.151 332 I HA -0.234 3.916 4.170 -0.034 0.000 0.243 332 I C 2.877 178.838 176.117 -0.259 0.000 1.080 332 I CA 2.367 63.325 61.300 -0.570 0.000 1.339 332 I CB -0.347 37.382 38.000 -0.452 0.000 1.039 332 I HN 0.512 nan 8.210 nan 0.000 0.409 333 S N 0.509 116.091 115.700 -0.197 0.000 2.423 333 S HA -0.058 4.391 4.470 -0.034 0.000 0.231 333 S C 2.201 176.676 174.600 -0.210 0.000 1.014 333 S CA 0.973 59.117 58.200 -0.094 0.000 0.965 333 S CB -0.283 62.999 63.200 0.136 0.000 0.785 333 S HN 0.541 nan 8.310 nan 0.000 0.495 334 A N 1.791 124.324 122.820 -0.478 0.000 1.902 334 A HA 0.124 4.424 4.320 -0.034 0.000 0.217 334 A C 2.361 179.808 177.584 -0.228 0.000 1.181 334 A CA 1.620 53.292 52.037 -0.609 0.000 0.623 334 A CB -1.038 17.220 19.000 -1.236 0.000 0.818 334 A HN 0.517 nan 8.150 nan 0.000 0.443 335 A N -0.645 122.062 122.820 -0.188 0.000 1.930 335 A HA 0.062 4.361 4.320 -0.034 0.000 0.217 335 A C 2.204 179.741 177.584 -0.079 0.000 1.175 335 A CA 1.592 53.583 52.037 -0.077 0.000 0.627 335 A CB -0.849 18.140 19.000 -0.018 0.000 0.815 335 A HN 0.360 nan 8.150 nan 0.000 0.443 336 V N 0.066 119.890 119.914 -0.149 0.000 2.332 336 V HA -0.266 3.833 4.120 -0.034 0.000 0.248 336 V C 2.539 178.532 176.094 -0.168 0.000 1.055 336 V CA 2.016 64.185 62.300 -0.218 0.000 1.038 336 V CB -0.728 30.793 31.823 -0.502 0.000 0.651 336 V HN 0.571 nan 8.190 nan 0.000 0.450 337 L N -0.711 120.424 121.223 -0.147 0.000 2.141 337 L HA -0.201 4.118 4.340 -0.034 0.000 0.209 337 L C 2.690 179.634 176.870 0.125 0.000 1.094 337 L CA 1.395 56.178 54.840 -0.094 0.000 0.763 337 L CB -0.471 41.508 42.059 -0.134 0.000 0.908 337 L HN 0.396 nan 8.230 nan 0.000 0.437 338 Q N -0.241 119.615 119.800 0.093 0.000 2.084 338 Q HA -0.194 4.125 4.340 -0.034 0.000 0.202 338 Q C 2.369 178.431 176.000 0.104 0.000 0.978 338 Q CA 1.288 57.166 55.803 0.125 0.000 0.844 338 Q CB -0.143 28.640 28.738 0.074 0.000 0.898 338 Q HN 0.526 nan 8.270 nan 0.000 0.426 339 L N 0.421 121.675 121.223 0.053 0.000 2.079 339 L HA -0.220 4.100 4.340 -0.034 0.000 0.210 339 L C 2.325 179.243 176.870 0.080 0.000 1.081 339 L CA 1.015 55.883 54.840 0.047 0.000 0.752 339 L CB -0.507 41.558 42.059 0.010 0.000 0.896 339 L HN 0.288 nan 8.230 nan 0.000 0.433 340 L N -0.848 120.440 121.223 0.109 0.000 2.141 340 L HA -0.203 4.116 4.340 -0.034 0.000 0.209 340 L C 2.693 179.723 176.870 0.265 0.000 1.094 340 L CA 0.990 55.941 54.840 0.186 0.000 0.763 340 L CB -0.457 41.713 42.059 0.185 0.000 0.908 340 L HN 0.333 nan 8.230 nan 0.000 0.437 341 Q N 0.048 120.028 119.800 0.301 0.000 2.077 341 Q HA -0.230 4.090 4.340 -0.034 0.000 0.206 341 Q C 2.351 178.384 176.000 0.055 0.000 0.989 341 Q CA 1.549 57.419 55.803 0.113 0.000 0.853 341 Q CB -0.230 28.566 28.738 0.098 0.000 0.907 341 Q HN 0.527 nan 8.270 nan 0.000 0.418 342 L N 0.160 121.430 121.223 0.079 0.000 2.046 342 L HA -0.177 4.142 4.340 -0.034 0.000 0.208 342 L C 2.448 179.370 176.870 0.085 0.000 1.077 342 L CA 0.895 55.775 54.840 0.066 0.000 0.747 342 L CB -0.522 41.575 42.059 0.062 0.000 0.896 342 L HN 0.179 nan 8.230 nan 0.000 0.432 343 R N 0.020 120.584 120.500 0.107 0.000 2.120 343 R HA -0.097 4.223 4.340 -0.034 0.000 0.234 343 R C 2.181 178.615 176.300 0.224 0.000 1.123 343 R CA 1.899 58.085 56.100 0.144 0.000 0.975 343 R CB -1.037 29.342 30.300 0.131 0.000 0.866 343 R HN 0.549 nan 8.270 nan 0.000 0.446 344 T N -4.624 110.017 114.554 0.146 0.000 2.990 344 T HA 0.239 4.569 4.350 -0.034 0.000 0.249 344 T C 1.449 176.128 174.700 -0.035 0.000 1.039 344 T CA 0.671 62.797 62.100 0.044 0.000 1.036 344 T CB 0.606 69.473 68.868 -0.001 0.000 0.994 344 T HN 0.332 nan 8.240 nan 0.000 0.489 345 G N 1.614 110.402 108.800 -0.021 0.000 2.184 345 G HA2 -0.214 3.725 3.960 -0.034 0.000 0.264 345 G HA3 -0.214 3.725 3.960 -0.034 0.000 0.264 345 G C -0.051 174.775 174.900 -0.124 0.000 0.975 345 G CA 0.306 45.377 45.100 -0.049 0.000 0.642 345 G HN 0.643 nan 8.290 nan 0.000 0.536 346 L N 0.986 122.078 121.223 -0.219 0.000 2.326 346 L HA 0.439 4.758 4.340 -0.034 0.000 0.278 346 L C -0.066 176.464 176.870 -0.567 0.000 1.092 346 L CA -0.918 53.699 54.840 -0.373 0.000 0.810 346 L CB 0.739 42.522 42.059 -0.460 0.000 1.153 346 L HN -0.028 nan 8.230 nan 0.000 0.439 347 D N 1.943 122.098 120.400 -0.407 0.000 2.304 347 D HA 0.344 4.964 4.640 -0.034 0.000 0.250 347 D C -0.791 175.281 176.300 -0.380 0.000 1.107 347 D CA 0.226 54.036 54.000 -0.316 0.000 0.885 347 D CB 1.096 41.818 40.800 -0.131 0.000 1.192 347 D HN 0.030 nan 8.370 nan 0.000 0.436 348 F N 1.013 120.995 119.950 0.054 0.000 2.449 348 F HA 0.223 4.727 4.527 -0.039 0.000 0.342 348 F C 0.799 176.622 175.800 0.039 0.000 1.127 348 F CA -0.863 57.168 58.000 0.052 0.000 0.975 348 F CB 1.304 40.341 39.000 0.061 0.000 1.146 348 F HN 0.141 nan 8.300 nan 0.000 0.444 349 E N 4.368 124.707 120.200 0.231 0.000 2.174 349 E HA 0.397 4.727 4.350 -0.034 0.000 0.282 349 E C -0.994 175.653 176.600 0.079 0.000 0.992 349 E CA -0.585 55.892 56.400 0.128 0.000 0.803 349 E CB 0.856 30.608 29.700 0.087 0.000 1.090 349 E HN 0.358 nan 8.360 nan 0.000 0.396 350 I N 6.059 126.643 120.570 0.023 0.000 2.331 350 I HA 0.299 4.449 4.170 -0.034 0.000 0.292 350 I C 0.141 176.242 176.117 -0.027 0.000 0.998 350 I CA -0.585 60.659 61.300 -0.093 0.000 1.267 350 I CB 0.818 38.641 38.000 -0.295 0.000 1.386 350 I HN 0.541 nan 8.210 nan 0.000 0.476 351 I N 5.191 125.742 120.570 -0.032 0.000 2.382 351 I HA 0.375 4.524 4.170 -0.034 0.000 0.285 351 I C 0.676 176.802 176.117 0.015 0.000 1.007 351 I CA -0.377 60.915 61.300 -0.013 0.000 1.142 351 I CB 1.835 39.831 38.000 -0.007 0.000 1.289 351 I HN 0.640 nan 8.210 nan 0.000 0.453 352 G N 5.860 114.655 108.800 -0.008 0.000 2.372 352 G HA2 0.587 4.526 3.960 -0.034 0.000 0.283 352 G HA3 0.587 4.526 3.960 -0.034 0.000 0.283 352 G C -0.411 174.492 174.900 0.005 0.000 1.177 352 G CA -0.317 44.824 45.100 0.068 0.000 0.842 352 G HN 0.487 nan 8.290 nan 0.000 0.503 353 V N -0.356 119.597 119.914 0.065 0.000 3.040 353 V HA 0.537 4.637 4.120 -0.034 0.000 0.312 353 V C 0.102 176.234 176.094 0.062 0.000 1.115 353 V CA -0.912 61.409 62.300 0.035 0.000 0.998 353 V CB 2.275 34.111 31.823 0.022 0.000 1.042 353 V HN 0.484 nan 8.190 nan 0.000 0.433 354 D N 1.360 121.785 120.400 0.042 0.000 2.194 354 D HA 0.057 4.677 4.640 -0.034 0.000 0.204 354 D C 1.086 177.410 176.300 0.040 0.000 0.964 354 D CA 1.945 55.976 54.000 0.053 0.000 0.846 354 D CB 0.228 41.051 40.800 0.037 0.000 0.962 354 D HN 0.958 nan 8.370 nan 0.000 0.490 355 T N -2.747 111.819 114.554 0.020 0.000 2.908 355 T HA 0.349 4.679 4.350 -0.034 0.000 0.290 355 T C 1.036 175.732 174.700 -0.006 0.000 1.034 355 T CA -0.805 61.298 62.100 0.004 0.000 1.010 355 T CB 2.403 71.272 68.868 0.002 0.000 1.068 355 T HN -0.201 nan 8.240 nan 0.000 0.481 356 V N 1.208 121.108 119.914 -0.024 0.000 2.407 356 V HA -0.115 3.984 4.120 -0.034 0.000 0.248 356 V C 2.233 178.331 176.094 0.007 0.000 1.055 356 V CA 2.194 64.482 62.300 -0.021 0.000 1.049 356 V CB -0.887 30.911 31.823 -0.042 0.000 0.662 356 V HN 0.972 nan 8.190 nan 0.000 0.455 357 E N 0.122 120.324 120.200 0.004 0.000 2.077 357 E HA -0.247 4.083 4.350 -0.034 0.000 0.193 357 E C 2.115 178.713 176.600 -0.004 0.000 0.989 357 E CA 1.659 58.059 56.400 0.000 0.000 0.800 357 E CB -0.280 29.414 29.700 -0.011 0.000 0.746 357 E HN 0.727 nan 8.360 nan 0.000 0.452 358 E N 0.625 120.823 120.200 -0.003 0.000 2.077 358 E HA -0.134 4.196 4.350 -0.034 0.000 0.193 358 E C 1.928 178.529 176.600 0.002 0.000 0.989 358 E CA 0.763 57.161 56.400 -0.003 0.000 0.800 358 E CB -0.248 29.452 29.700 -0.001 0.000 0.746 358 E HN 0.307 nan 8.360 nan 0.000 0.452 359 L N 0.072 121.300 121.223 0.007 0.000 2.012 359 L HA -0.178 4.142 4.340 -0.034 0.000 0.210 359 L C 2.257 179.135 176.870 0.012 0.000 1.073 359 L CA 1.560 56.407 54.840 0.011 0.000 0.748 359 L CB -0.256 41.810 42.059 0.012 0.000 0.891 359 L HN 0.235 nan 8.230 nan 0.000 0.431 360 I N 0.193 120.776 120.570 0.021 0.000 2.208 360 I HA -0.300 3.849 4.170 -0.034 0.000 0.245 360 I C 2.776 178.900 176.117 0.011 0.000 1.097 360 I CA 1.156 62.477 61.300 0.036 0.000 1.363 360 I CB -0.582 37.468 38.000 0.082 0.000 1.051 360 I HN 0.387 nan 8.210 nan 0.000 0.413 361 A N 0.605 123.422 122.820 -0.005 0.000 1.933 361 A HA -0.207 4.092 4.320 -0.034 0.000 0.218 361 A C 2.316 179.896 177.584 -0.006 0.000 1.175 361 A CA 1.510 53.538 52.037 -0.015 0.000 0.628 361 A CB -0.388 18.600 19.000 -0.020 0.000 0.814 361 A HN 0.325 nan 8.150 nan 0.000 0.444 362 K N -0.521 119.880 120.400 0.000 0.000 2.148 362 K HA 0.050 4.349 4.320 -0.034 0.000 0.204 362 K C 1.786 178.392 176.600 0.009 0.000 1.050 362 K CA 0.968 57.258 56.287 0.005 0.000 0.942 362 K CB -0.269 32.235 32.500 0.006 0.000 0.724 362 K HN 0.474 nan 8.250 nan 0.000 0.446 363 L N 0.328 121.556 121.223 0.008 0.000 2.056 363 L HA -0.143 4.177 4.340 -0.034 0.000 0.207 363 L C 2.419 179.295 176.870 0.009 0.000 1.078 363 L CA 1.210 56.054 54.840 0.007 0.000 0.749 363 L CB -0.308 41.749 42.059 -0.004 0.000 0.901 363 L HN 0.124 nan 8.230 nan 0.000 0.433 364 R N -0.085 120.419 120.500 0.006 0.000 2.092 364 R HA -0.120 4.199 4.340 -0.034 0.000 0.231 364 R C 2.463 178.765 176.300 0.003 0.000 1.119 364 R CA 1.602 57.704 56.100 0.003 0.000 0.970 364 R CB -0.357 29.937 30.300 -0.011 0.000 0.864 364 R HN 0.426 nan 8.270 nan 0.000 0.440 365 S N -0.822 114.880 115.700 0.003 0.000 2.522 365 S HA 0.056 4.506 4.470 -0.034 0.000 0.227 365 S C 1.531 176.141 174.600 0.016 0.000 0.986 365 S CA 0.610 58.813 58.200 0.006 0.000 0.929 365 S CB 0.434 63.636 63.200 0.002 0.000 0.769 365 S HN 0.525 nan 8.310 nan 0.000 0.529 366 G N 1.380 110.194 108.800 0.023 0.000 2.179 366 G HA2 -0.369 3.571 3.960 -0.034 0.000 0.260 366 G HA3 -0.369 3.571 3.960 -0.034 0.000 0.260 366 G C 0.601 175.524 174.900 0.039 0.000 0.977 366 G CA 0.564 45.686 45.100 0.037 0.000 0.641 366 G HN 0.606 nan 8.290 nan 0.000 0.533 367 E N 0.390 120.607 120.200 0.027 0.000 2.204 367 E HA 0.259 4.588 4.350 -0.034 0.000 0.195 367 E C 1.336 177.956 176.600 0.034 0.000 0.990 367 E CA 1.146 57.562 56.400 0.026 0.000 0.821 367 E CB -0.100 29.609 29.700 0.015 0.000 0.750 367 E HN 1.052 nan 8.360 nan 0.000 0.477 368 A N 0.428 123.269 122.820 0.035 0.000 2.350 368 A HA 0.282 4.581 4.320 -0.034 0.000 0.324 368 A C -0.214 177.402 177.584 0.054 0.000 1.118 368 A CA -0.693 51.369 52.037 0.042 0.000 0.783 368 A CB 1.359 20.374 19.000 0.025 0.000 1.236 368 A HN 0.098 nan 8.150 nan 0.000 0.457 369 D N 0.811 121.260 120.400 0.082 0.000 2.271 369 D HA 0.114 4.733 4.640 -0.034 0.000 0.206 369 D C 0.567 176.893 176.300 0.045 0.000 0.967 369 D CA 1.574 55.634 54.000 0.099 0.000 0.867 369 D CB 0.129 41.047 40.800 0.196 0.000 0.960 369 D HN 0.745 nan 8.370 nan 0.000 0.509 370 M N -1.750 117.867 119.600 0.029 0.000 2.833 370 M HA 0.641 5.100 4.480 -0.034 0.000 0.270 370 M C -1.948 174.342 176.300 -0.018 0.000 1.209 370 M CA -1.144 54.149 55.300 -0.013 0.000 0.826 370 M CB 2.474 35.062 32.600 -0.019 0.000 1.657 370 M HN -0.267 nan 8.290 nan 0.000 0.492 371 A N 0.314 123.120 122.820 -0.024 0.000 2.317 371 A HA 0.766 5.065 4.320 -0.034 0.000 0.327 371 A C 0.754 178.349 177.584 0.017 0.000 1.178 371 A CA -0.128 51.909 52.037 0.001 0.000 0.817 371 A CB 1.068 20.073 19.000 0.009 0.000 1.189 371 A HN 1.142 nan 8.150 nan 0.000 0.489 372 G N 0.650 109.469 108.800 0.032 0.000 2.464 372 G HA2 0.418 4.358 3.960 -0.034 0.000 0.217 372 G HA3 0.418 4.358 3.960 -0.034 0.000 0.217 372 G C 0.506 175.529 174.900 0.204 0.000 1.138 372 G CA 1.062 46.196 45.100 0.057 0.000 0.793 372 G HN 1.760 nan 8.290 nan 0.000 0.539 373 A N -0.291 122.669 122.820 0.234 0.000 2.480 373 A HA 0.699 4.998 4.320 -0.034 0.000 0.289 373 A C -1.269 176.438 177.584 0.206 0.000 1.044 373 A CA -0.448 51.767 52.037 0.296 0.000 0.761 373 A CB 0.882 20.126 19.000 0.408 0.000 1.289 373 A HN 0.136 nan 8.150 nan 0.000 0.401 374 L N 1.125 122.429 121.223 0.134 0.000 2.424 374 L HA 0.523 4.843 4.340 -0.034 0.000 0.258 374 L C 0.027 176.876 176.870 -0.035 0.000 0.995 374 L CA -0.696 54.177 54.840 0.054 0.000 0.821 374 L CB 2.370 44.556 42.059 0.212 0.000 1.383 374 L HN 0.933 nan 8.230 nan 0.000 0.410 375 E N 1.347 121.469 120.200 -0.130 0.000 2.259 375 E HA 0.262 4.591 4.350 -0.034 0.000 0.281 375 E C -1.022 175.326 176.600 -0.420 0.000 1.037 375 E CA -0.596 55.667 56.400 -0.227 0.000 0.854 375 E CB 1.534 31.137 29.700 -0.162 0.000 1.051 375 E HN 0.305 nan 8.360 nan 0.000 0.409 376 V N 5.080 124.603 119.914 -0.652 0.000 2.599 376 V HA 0.031 4.131 4.120 -0.034 0.000 0.300 376 V C 0.313 175.941 176.094 -0.777 0.000 1.034 376 V CA 0.272 61.820 62.300 -1.253 0.000 1.115 376 V CB 0.624 31.951 31.823 -0.826 0.000 0.934 376 V HN 0.665 nan 8.190 nan 0.000 0.485 377 N N 2.482 120.720 118.700 -0.769 0.000 2.572 377 N HA 0.125 4.844 4.740 -0.034 0.000 0.287 377 N C 0.739 176.162 175.510 -0.145 0.000 1.136 377 N CA 0.226 53.104 53.050 -0.287 0.000 0.900 377 N CB 2.158 40.556 38.487 -0.148 0.000 1.484 377 N HN 0.573 nan 8.380 nan 0.000 0.526 378 S N 2.374 118.003 115.700 -0.118 0.000 2.400 378 S HA -0.172 4.278 4.470 -0.034 0.000 0.232 378 S C 1.853 176.421 174.600 -0.052 0.000 1.025 378 S CA 1.221 59.383 58.200 -0.064 0.000 0.993 378 S CB -0.302 62.866 63.200 -0.053 0.000 0.808 378 S HN 0.584 nan 8.310 nan 0.000 0.478 379 A N 2.123 124.918 122.820 -0.042 0.000 2.076 379 A HA -0.018 4.282 4.320 -0.034 0.000 0.220 379 A C 2.291 179.809 177.584 -0.109 0.000 1.160 379 A CA 1.082 53.111 52.037 -0.012 0.000 0.653 379 A CB -0.478 18.543 19.000 0.035 0.000 0.801 379 A HN 0.606 nan 8.150 nan 0.000 0.455 380 R N -0.768 119.582 120.500 -0.249 0.000 2.317 380 R HA 0.082 4.402 4.340 -0.034 0.000 0.208 380 R C 1.031 176.759 176.300 -0.954 0.000 0.914 380 R CA 0.471 56.055 56.100 -0.860 0.000 1.060 380 R CB 0.012 30.111 30.300 -0.335 0.000 1.015 380 R HN 0.618 nan 8.270 nan 0.000 0.498 381 E N 0.666 120.637 120.200 -0.383 0.000 2.427 381 E HA -0.070 4.259 4.350 -0.034 0.000 0.196 381 E C 1.563 178.049 176.600 -0.190 0.000 1.028 381 E CA 0.875 57.155 56.400 -0.199 0.000 0.864 381 E CB 0.327 30.012 29.700 -0.025 0.000 0.813 381 E HN 0.228 nan 8.360 nan 0.000 0.514 382 S N -0.390 115.199 115.700 -0.185 0.000 2.496 382 S HA -0.056 4.393 4.470 -0.034 0.000 0.224 382 S C 1.523 176.210 174.600 0.144 0.000 0.996 382 S CA 0.078 58.295 58.200 0.028 0.000 0.927 382 S CB -0.326 62.958 63.200 0.141 0.000 0.774 382 S HN 0.394 nan 8.310 nan 0.000 0.524 383 F N 0.222 120.152 119.950 -0.033 0.000 2.653 383 F HA 0.579 5.085 4.527 -0.036 0.000 0.288 383 F C 0.507 176.242 175.800 -0.107 0.000 1.121 383 F CA -0.933 57.033 58.000 -0.058 0.000 1.384 383 F CB 0.094 39.065 39.000 -0.049 0.000 1.115 383 F HN -0.001 nan 8.300 nan 0.000 0.599 384 L N 0.833 121.872 121.223 -0.306 0.000 2.341 384 L HA 0.553 4.873 4.340 -0.034 0.000 0.267 384 L C -0.507 176.109 176.870 -0.424 0.000 1.009 384 L CA -1.006 53.598 54.840 -0.394 0.000 0.819 384 L CB 2.205 43.857 42.059 -0.678 0.000 1.323 384 L HN -0.084 nan 8.230 nan 0.000 0.425 385 S N 0.846 116.314 115.700 -0.385 0.000 2.525 385 S HA 0.674 5.123 4.470 -0.034 0.000 0.290 385 S C -0.860 173.470 174.600 -0.449 0.000 1.152 385 S CA -0.451 57.572 58.200 -0.296 0.000 1.072 385 S CB 1.163 64.270 63.200 -0.156 0.000 1.027 385 S HN 0.194 nan 8.310 nan 0.000 0.500 386 F N 1.729 121.637 119.950 -0.070 0.000 2.480 386 F HA 0.470 4.976 4.527 -0.034 0.000 0.329 386 F C 1.138 176.915 175.800 -0.037 0.000 1.091 386 F CA -0.692 57.272 58.000 -0.059 0.000 0.972 386 F CB 1.504 40.458 39.000 -0.078 0.000 1.150 386 F HN 0.628 nan 8.300 nan 0.000 0.467 387 S N 2.784 118.589 115.700 0.174 0.000 2.634 387 S HA 0.406 4.856 4.470 -0.034 0.000 0.261 387 S C 0.088 174.759 174.600 0.118 0.000 1.271 387 S CA -1.082 57.189 58.200 0.118 0.000 0.985 387 S CB 0.477 63.750 63.200 0.122 0.000 0.968 387 S HN 0.701 nan 8.310 nan 0.000 0.568 388 R N -0.187 120.372 120.500 0.098 0.000 2.640 388 R HA 0.244 4.564 4.340 -0.034 0.000 0.270 388 R C -2.771 173.579 176.300 0.083 0.000 1.024 388 R CA -1.045 55.105 56.100 0.082 0.000 1.085 388 R CB -1.248 29.113 30.300 0.101 0.000 0.963 388 R HN 0.328 nan 8.270 nan 0.000 0.426 389 P HA -0.026 nan 4.420 nan 0.000 0.271 389 P C -0.731 176.570 177.300 0.003 0.000 1.218 389 P CA -0.020 63.034 63.100 -0.077 0.000 0.780 389 P CB 0.136 31.761 31.700 -0.124 0.000 0.901 390 Y N 0.238 120.529 120.300 -0.016 0.000 2.444 390 Y HA 0.513 5.042 4.550 -0.036 0.000 0.249 390 Y C -0.146 175.750 175.900 -0.008 0.000 1.134 390 Y CA -0.440 57.656 58.100 -0.008 0.000 1.261 390 Y CB -0.029 38.430 38.460 -0.002 0.000 1.143 390 Y HN -0.116 nan 8.280 nan 0.000 0.523 391 V N 2.632 122.361 119.914 -0.308 0.000 2.588 391 V HA 0.507 4.607 4.120 -0.034 0.000 0.304 391 V C -0.830 175.165 176.094 -0.165 0.000 1.042 391 V CA -1.093 61.115 62.300 -0.154 0.000 0.877 391 V CB 2.042 33.773 31.823 -0.154 0.000 0.996 391 V HN 0.300 nan 8.190 nan 0.000 0.425 392 R N 3.422 123.877 120.500 -0.075 0.000 2.502 392 R HA 0.635 4.954 4.340 -0.034 0.000 0.300 392 R C -1.352 174.933 176.300 -0.026 0.000 0.984 392 R CA -0.419 55.640 56.100 -0.069 0.000 0.882 392 R CB 1.399 31.667 30.300 -0.054 0.000 1.180 392 R HN 0.829 nan 8.270 nan 0.000 0.444 393 N N 1.919 120.607 118.700 -0.020 0.000 2.324 393 N HA 0.354 5.074 4.740 -0.034 0.000 0.285 393 N C -0.886 174.635 175.510 0.018 0.000 1.076 393 N CA -0.280 52.781 53.050 0.018 0.000 0.864 393 N CB 2.084 40.606 38.487 0.059 0.000 1.632 393 N HN 0.680 nan 8.380 nan 0.000 0.478 394 G N 1.676 110.491 108.800 0.025 0.000 2.636 394 G HA2 0.303 4.242 3.960 -0.034 0.000 0.246 394 G HA3 0.303 4.242 3.960 -0.034 0.000 0.246 394 G C -0.104 174.818 174.900 0.037 0.000 1.216 394 G CA -0.255 44.860 45.100 0.025 0.000 0.854 394 G HN 0.453 nan 8.290 nan 0.000 0.572 395 M N 0.354 119.975 119.600 0.035 0.000 2.409 395 M HA 0.482 4.942 4.480 -0.034 0.000 0.329 395 M C 0.376 176.700 176.300 0.040 0.000 1.180 395 M CA -0.774 54.550 55.300 0.040 0.000 1.053 395 M CB 1.005 33.626 32.600 0.034 0.000 1.586 395 M HN 0.483 nan 8.290 nan 0.000 0.461 396 V N -0.050 119.888 119.914 0.040 0.000 3.141 396 V HA 0.740 4.840 4.120 -0.034 0.000 0.312 396 V C -0.784 175.318 176.094 0.014 0.000 1.157 396 V CA -1.029 61.290 62.300 0.032 0.000 1.041 396 V CB 2.394 34.240 31.823 0.039 0.000 1.071 396 V HN 0.746 nan 8.190 nan 0.000 0.441 397 I N 1.186 121.757 120.570 0.002 0.000 2.404 397 I HA 0.630 4.780 4.170 -0.034 0.000 0.293 397 I C -0.692 175.416 176.117 -0.015 0.000 0.992 397 I CA -0.906 60.382 61.300 -0.021 0.000 1.149 397 I CB 1.946 39.923 38.000 -0.039 0.000 1.315 397 I HN 0.420 nan 8.210 nan 0.000 0.446 398 V N 4.741 124.638 119.914 -0.028 0.000 2.495 398 V HA 0.617 4.716 4.120 -0.034 0.000 0.298 398 V C 0.119 176.181 176.094 -0.053 0.000 1.031 398 V CA -0.295 61.985 62.300 -0.033 0.000 0.871 398 V CB 1.984 33.783 31.823 -0.040 0.000 0.988 398 V HN 0.936 nan 8.190 nan 0.000 0.432 399 T N 2.022 116.549 114.554 -0.045 0.000 2.864 399 T HA 0.626 4.955 4.350 -0.034 0.000 0.289 399 T C -0.268 174.406 174.700 -0.043 0.000 1.082 399 T CA -1.072 60.999 62.100 -0.048 0.000 1.009 399 T CB 1.433 70.280 68.868 -0.036 0.000 1.234 399 T HN 0.464 nan 8.240 nan 0.000 0.526 400 R N 0.830 121.306 120.500 -0.039 0.000 2.679 400 R HA 0.196 4.516 4.340 -0.034 0.000 0.268 400 R C 0.588 176.882 176.300 -0.010 0.000 1.044 400 R CA -0.277 55.809 56.100 -0.022 0.000 1.105 400 R CB 0.284 30.574 30.300 -0.016 0.000 0.989 400 R HN 0.621 nan 8.270 nan 0.000 0.447 401 Q N 0.960 120.762 119.800 0.004 0.000 2.454 401 Q HA 0.005 4.324 4.340 -0.034 0.000 0.247 401 Q C -0.858 175.144 176.000 0.003 0.000 1.028 401 Q CA 0.633 56.440 55.803 0.007 0.000 0.910 401 Q CB 0.720 29.469 28.738 0.019 0.000 1.276 401 Q HN 0.398 nan 8.270 nan 0.000 0.489 402 D N 0.245 120.646 120.400 0.001 0.000 2.599 402 D HA 0.170 4.790 4.640 -0.034 0.000 0.252 402 D C -1.977 174.323 176.300 -0.001 0.000 1.232 402 D CA -0.919 53.080 54.000 -0.002 0.000 0.819 402 D CB 1.167 41.962 40.800 -0.007 0.000 1.401 402 D HN 0.319 nan 8.370 nan 0.000 0.429 403 P HA 0.033 nan 4.420 nan 0.000 0.221 403 P C -0.312 176.986 177.300 -0.003 0.000 1.150 403 P CA 0.749 63.849 63.100 -0.001 0.000 0.800 403 P CB 0.456 32.155 31.700 -0.001 0.000 0.787 404 D N 0.177 120.573 120.400 -0.006 0.000 2.255 404 D HA 0.392 5.011 4.640 -0.034 0.000 0.249 404 D C -0.043 176.250 176.300 -0.011 0.000 1.078 404 D CA -0.235 53.760 54.000 -0.009 0.000 0.896 404 D CB 0.990 41.782 40.800 -0.012 0.000 1.194 404 D HN -0.022 nan 8.370 nan 0.000 0.429 405 A N 3.082 125.896 122.820 -0.011 0.000 2.801 405 A HA 0.410 4.709 4.320 -0.034 0.000 0.344 405 A C -2.072 175.500 177.584 -0.019 0.000 1.322 405 A CA -1.111 50.919 52.037 -0.012 0.000 0.913 405 A CB -0.204 18.792 19.000 -0.005 0.000 1.140 405 A HN 0.316 nan 8.150 nan 0.000 0.487 406 P HA 0.132 nan 4.420 nan 0.000 0.272 406 P C 1.103 178.370 177.300 -0.055 0.000 1.223 406 P CA -0.193 62.878 63.100 -0.047 0.000 0.784 406 P CB 1.041 32.704 31.700 -0.063 0.000 0.923 407 V N -1.631 118.245 119.914 -0.063 0.000 3.380 407 V HA -0.045 4.055 4.120 -0.034 0.000 0.268 407 V C 0.896 176.932 176.094 -0.096 0.000 1.168 407 V CA 1.506 63.777 62.300 -0.048 0.000 1.156 407 V CB -1.227 30.584 31.823 -0.020 0.000 0.785 407 V HN 0.606 nan 8.190 nan 0.000 0.487 408 D N 0.057 120.308 120.400 -0.248 0.000 2.593 408 D HA 0.351 4.971 4.640 -0.034 0.000 0.241 408 D C 1.436 177.570 176.300 -0.278 0.000 1.257 408 D CA 0.411 54.024 54.000 -0.645 0.000 0.828 408 D CB 0.731 40.804 40.800 -1.212 0.000 1.049 408 D HN 0.389 nan 8.370 nan 0.000 0.490 409 A N 1.405 124.170 122.820 -0.093 0.000 2.067 409 A HA -0.160 4.140 4.320 -0.034 0.000 0.219 409 A C 1.595 179.185 177.584 0.009 0.000 1.158 409 A CA 1.480 53.494 52.037 -0.039 0.000 0.661 409 A CB -0.310 18.674 19.000 -0.027 0.000 0.801 409 A HN 0.335 nan 8.150 nan 0.000 0.452 410 D N -1.385 119.067 120.400 0.087 0.000 2.328 410 D HA -0.045 4.574 4.640 -0.034 0.000 0.221 410 D C 0.234 176.674 176.300 0.235 0.000 1.072 410 D CA -0.106 53.961 54.000 0.112 0.000 0.850 410 D CB -1.213 39.683 40.800 0.159 0.000 0.922 410 D HN 0.641 nan 8.370 nan 0.000 0.516 411 H N 1.348 120.446 119.070 0.047 0.000 3.460 411 H HA 0.122 4.658 4.556 -0.034 0.000 0.238 411 H C 1.069 176.416 175.328 0.031 0.000 1.752 411 H CA -0.318 55.779 56.048 0.081 0.000 1.503 411 H CB 0.312 30.106 29.762 0.055 0.000 1.830 411 H HN 0.120 nan 8.280 nan 0.000 0.614 412 L N 0.165 121.420 121.223 0.055 0.000 2.291 412 L HA -0.057 4.263 4.340 -0.034 0.000 0.214 412 L C 0.719 177.616 176.870 0.045 0.000 1.120 412 L CA 0.394 55.172 54.840 -0.104 0.000 0.799 412 L CB -0.093 41.642 42.059 -0.541 0.000 0.925 412 L HN 0.427 nan 8.230 nan 0.000 0.446 413 D N 1.382 121.889 120.400 0.177 0.000 2.472 413 D HA 0.119 4.738 4.640 -0.034 0.000 0.248 413 D C 1.220 177.568 176.300 0.080 0.000 1.174 413 D CA 1.420 55.500 54.000 0.133 0.000 0.883 413 D CB 1.040 41.904 40.800 0.108 0.000 1.149 413 D HN 0.342 nan 8.370 nan 0.000 0.488 414 G N 2.826 111.660 108.800 0.055 0.000 2.176 414 G HA2 -0.279 3.661 3.960 -0.034 0.000 0.253 414 G HA3 -0.279 3.661 3.960 -0.034 0.000 0.253 414 G C 0.466 175.382 174.900 0.028 0.000 0.979 414 G CA -0.117 45.006 45.100 0.039 0.000 0.641 414 G HN 0.523 nan 8.290 nan 0.000 0.530 415 R N -0.453 120.059 120.500 0.020 0.000 2.873 415 R HA 0.641 4.960 4.340 -0.034 0.000 0.264 415 R C -0.714 175.578 176.300 -0.013 0.000 1.026 415 R CA -0.539 55.562 56.100 0.001 0.000 1.002 415 R CB 1.151 31.447 30.300 -0.007 0.000 1.174 415 R HN 0.099 nan 8.270 nan 0.000 0.488 416 T N 1.704 116.246 114.554 -0.020 0.000 2.733 416 T HA 0.285 4.615 4.350 -0.034 0.000 0.294 416 T C -0.384 174.292 174.700 -0.041 0.000 0.956 416 T CA -0.431 61.654 62.100 -0.025 0.000 0.987 416 T CB 0.810 69.667 68.868 -0.019 0.000 0.920 416 T HN 0.141 nan 8.240 nan 0.000 0.470 417 V N 3.110 122.995 119.914 -0.048 0.000 2.384 417 V HA 0.692 4.791 4.120 -0.034 0.000 0.287 417 V C 0.404 176.468 176.094 -0.049 0.000 1.020 417 V CA -1.188 61.074 62.300 -0.063 0.000 0.850 417 V CB 1.251 33.020 31.823 -0.091 0.000 0.987 417 V HN 1.015 nan 8.190 nan 0.000 0.436 418 A N 5.888 128.677 122.820 -0.050 0.000 2.331 418 A HA 0.875 5.175 4.320 -0.034 0.000 0.283 418 A C -0.753 176.808 177.584 -0.038 0.000 1.142 418 A CA -0.168 51.843 52.037 -0.043 0.000 0.812 418 A CB 0.446 19.415 19.000 -0.052 0.000 1.074 418 A HN 0.731 nan 8.150 nan 0.000 0.497 419 L N 1.389 122.597 121.223 -0.026 0.000 2.359 419 L HA 0.454 4.773 4.340 -0.034 0.000 0.256 419 L C -0.243 176.623 176.870 -0.007 0.000 1.026 419 L CA -0.706 54.126 54.840 -0.013 0.000 0.828 419 L CB 2.004 44.058 42.059 -0.008 0.000 1.406 419 L HN 0.449 nan 8.230 nan 0.000 0.413 420 V N 1.474 121.393 119.914 0.008 0.000 2.585 420 V HA 0.143 4.242 4.120 -0.034 0.000 0.296 420 V C 0.391 176.485 176.094 -0.001 0.000 1.035 420 V CA -0.558 61.747 62.300 0.009 0.000 1.084 420 V CB 0.272 32.114 31.823 0.032 0.000 0.953 420 V HN 0.759 nan 8.190 nan 0.000 0.483 421 R N 4.755 125.252 120.500 -0.004 0.000 2.500 421 R HA -0.034 4.285 4.340 -0.034 0.000 0.281 421 R C 0.482 176.777 176.300 -0.009 0.000 0.953 421 R CA 0.324 56.421 56.100 -0.005 0.000 1.108 421 R CB -0.396 29.901 30.300 -0.005 0.000 0.901 421 R HN 0.800 nan 8.270 nan 0.000 0.410 422 N N -1.246 117.452 118.700 -0.003 0.000 2.936 422 N HA -0.219 4.501 4.740 -0.034 0.000 0.236 422 N C -0.222 175.281 175.510 -0.011 0.000 0.930 422 N CA 1.595 54.644 53.050 -0.001 0.000 0.966 422 N CB -1.365 37.124 38.487 0.003 0.000 1.090 422 N HN 0.838 nan 8.380 nan 0.000 0.592 423 S N 0.147 115.839 115.700 -0.013 0.000 2.626 423 S HA 0.299 4.749 4.470 -0.034 0.000 0.303 423 S C 1.680 176.268 174.600 -0.020 0.000 1.256 423 S CA 0.510 58.700 58.200 -0.017 0.000 1.069 423 S CB 0.907 64.107 63.200 -0.001 0.000 0.807 423 S HN 0.432 nan 8.310 nan 0.000 0.500 424 A N 4.955 127.752 122.820 -0.039 0.000 2.084 424 A HA 0.036 4.336 4.320 -0.034 0.000 0.221 424 A C 2.373 179.940 177.584 -0.028 0.000 1.161 424 A CA 1.889 53.898 52.037 -0.046 0.000 0.653 424 A CB -1.240 17.708 19.000 -0.087 0.000 0.802 424 A HN 1.382 nan 8.150 nan 0.000 0.457 425 A N 0.065 122.876 122.820 -0.016 0.000 1.969 425 A HA -0.003 4.297 4.320 -0.034 0.000 0.218 425 A C 1.999 179.589 177.584 0.010 0.000 1.169 425 A CA 1.198 53.235 52.037 -0.001 0.000 0.635 425 A CB -0.523 18.481 19.000 0.007 0.000 0.810 425 A HN 0.524 nan 8.150 nan 0.000 0.445 426 I N 0.701 121.275 120.570 0.006 0.000 2.044 426 I HA -0.234 3.915 4.170 -0.034 0.000 0.234 426 I C -0.206 175.922 176.117 0.018 0.000 1.031 426 I CA 2.000 63.307 61.300 0.012 0.000 1.305 426 I CB -1.620 36.384 38.000 0.006 0.000 1.026 426 I HN 0.221 nan 8.210 nan 0.000 0.392 427 P HA -0.216 nan 4.420 nan 0.000 0.217 427 P C 1.932 179.245 177.300 0.020 0.000 1.162 427 P CA 2.031 65.139 63.100 0.013 0.000 0.901 427 P CB -0.295 31.408 31.700 0.006 0.000 0.793 428 L N -1.239 119.994 121.223 0.018 0.000 1.989 428 L HA -0.168 4.152 4.340 -0.034 0.000 0.211 428 L C 2.971 179.875 176.870 0.057 0.000 1.071 428 L CA 1.351 56.206 54.840 0.024 0.000 0.749 428 L CB -1.576 40.493 42.059 0.018 0.000 0.890 428 L HN -0.085 nan 8.230 nan 0.000 0.431 429 L N -0.318 120.951 121.223 0.077 0.000 2.013 429 L HA -0.294 4.026 4.340 -0.034 0.000 0.212 429 L C 2.894 179.873 176.870 0.181 0.000 1.073 429 L CA 1.631 56.558 54.840 0.146 0.000 0.753 429 L CB -0.223 41.884 42.059 0.080 0.000 0.890 429 L HN 0.374 nan 8.230 nan 0.000 0.432 430 Q N -0.899 118.960 119.800 0.099 0.000 2.172 430 Q HA -0.242 4.078 4.340 -0.034 0.000 0.200 430 Q C 2.230 178.264 176.000 0.055 0.000 0.964 430 Q CA 1.342 57.194 55.803 0.082 0.000 0.855 430 Q CB -0.098 28.669 28.738 0.047 0.000 0.918 430 Q HN 0.496 nan 8.270 nan 0.000 0.444 431 R N 0.926 121.446 120.500 0.033 0.000 2.080 431 R HA -0.079 4.240 4.340 -0.034 0.000 0.236 431 R C 0.910 177.191 176.300 -0.031 0.000 1.137 431 R CA 0.853 56.954 56.100 0.001 0.000 0.943 431 R CB 0.174 30.471 30.300 -0.004 0.000 0.846 431 R HN 0.046 nan 8.270 nan 0.000 0.431 432 R N -0.334 120.142 120.500 -0.041 0.000 2.840 432 R HA -0.051 4.268 4.340 -0.034 0.000 0.282 432 R C -0.243 175.982 176.300 -0.125 0.000 1.133 432 R CA 0.258 56.234 56.100 -0.206 0.000 1.208 432 R CB -0.099 30.017 30.300 -0.306 0.000 1.160 432 R HN 0.268 nan 8.270 nan 0.000 0.576 433 Y N -2.127 118.162 120.300 -0.018 0.000 2.967 433 Y HA -0.171 4.359 4.550 -0.034 0.000 0.208 433 Y C -1.746 174.146 175.900 -0.012 0.000 1.214 433 Y CA -0.385 57.706 58.100 -0.016 0.000 0.915 433 Y CB -1.903 36.552 38.460 -0.008 0.000 1.218 433 Y HN 0.572 nan 8.280 nan 0.000 0.472 434 P HA -0.214 nan 4.420 nan 0.000 0.217 434 P C 1.392 178.720 177.300 0.047 0.000 1.148 434 P CA 1.613 64.732 63.100 0.033 0.000 0.828 434 P CB 0.283 31.983 31.700 -0.000 0.000 0.783 435 Q N -1.755 118.082 119.800 0.062 0.000 2.219 435 Q HA 0.275 4.595 4.340 -0.034 0.000 0.209 435 Q C 0.443 176.479 176.000 0.060 0.000 0.854 435 Q CA -0.296 55.537 55.803 0.051 0.000 0.960 435 Q CB 0.206 28.967 28.738 0.038 0.000 1.116 435 Q HN 0.097 nan 8.270 nan 0.000 0.500 436 A N 1.598 124.472 122.820 0.090 0.000 2.540 436 A HA 0.049 4.349 4.320 -0.034 0.000 0.239 436 A C 0.207 177.808 177.584 0.028 0.000 1.061 436 A CA 0.228 52.297 52.037 0.055 0.000 0.758 436 A CB 0.082 19.115 19.000 0.056 0.000 0.991 436 A HN 0.108 nan 8.150 nan 0.000 0.502 437 K N 3.223 123.629 120.400 0.009 0.000 2.268 437 K HA 0.441 4.740 4.320 -0.034 0.000 0.276 437 K C -1.145 175.451 176.600 -0.007 0.000 1.080 437 K CA -0.380 55.909 56.287 0.004 0.000 0.910 437 K CB 0.514 33.014 32.500 0.001 0.000 1.163 437 K HN 0.431 nan 8.250 nan 0.000 0.465 438 V N 5.983 125.895 119.914 -0.003 0.000 2.406 438 V HA 0.169 4.269 4.120 -0.034 0.000 0.272 438 V C 0.050 176.138 176.094 -0.009 0.000 1.043 438 V CA -0.670 61.624 62.300 -0.009 0.000 0.915 438 V CB 0.939 32.761 31.823 -0.002 0.000 0.988 438 V HN 0.589 nan 8.190 nan 0.000 0.466 439 V N 2.487 122.392 119.914 -0.015 0.000 2.667 439 V HA 0.927 5.026 4.120 -0.034 0.000 0.308 439 V C 0.048 176.133 176.094 -0.014 0.000 1.048 439 V CA -0.395 61.897 62.300 -0.013 0.000 0.928 439 V CB 1.903 33.717 31.823 -0.015 0.000 1.004 439 V HN 0.872 nan 8.190 nan 0.000 0.444 440 T N 1.083 115.631 114.554 -0.011 0.000 2.918 440 T HA 0.938 5.268 4.350 -0.034 0.000 0.286 440 T C -0.128 174.566 174.700 -0.011 0.000 1.026 440 T CA -0.077 62.017 62.100 -0.010 0.000 1.031 440 T CB 1.679 70.543 68.868 -0.006 0.000 1.046 440 T HN 1.824 nan 8.240 nan 0.000 0.479 441 A N 1.072 123.885 122.820 -0.011 0.000 2.483 441 A HA 0.716 5.015 4.320 -0.034 0.000 0.286 441 A C 0.386 177.967 177.584 -0.005 0.000 1.207 441 A CA -0.715 51.315 52.037 -0.011 0.000 0.764 441 A CB 1.043 20.030 19.000 -0.022 0.000 1.341 441 A HN 0.755 nan 8.150 nan 0.000 0.428 442 D N -0.280 120.120 120.400 -0.001 0.000 2.183 442 D HA 0.084 4.703 4.640 -0.034 0.000 0.205 442 D C 0.079 176.390 176.300 0.019 0.000 0.962 442 D CA 1.866 55.870 54.000 0.008 0.000 0.849 442 D CB 0.013 40.820 40.800 0.013 0.000 0.978 442 D HN 0.696 nan 8.370 nan 0.000 0.488 443 N N -2.383 116.330 118.700 0.022 0.000 2.927 443 N HA 0.220 4.940 4.740 -0.034 0.000 0.248 443 N C -2.622 172.897 175.510 0.016 0.000 1.443 443 N CA -1.080 52.005 53.050 0.058 0.000 0.870 443 N CB 1.349 39.890 38.487 0.090 0.000 1.444 443 N HN -0.378 nan 8.380 nan 0.000 0.519 444 P HA -0.199 nan 4.420 nan 0.000 0.213 444 P C 0.898 177.939 177.300 -0.432 0.000 1.170 444 P CA 1.894 64.934 63.100 -0.099 0.000 0.902 444 P CB -0.158 31.619 31.700 0.127 0.000 0.789 445 S N 0.222 115.535 115.700 -0.645 0.000 2.389 445 S HA -0.240 4.210 4.470 -0.034 0.000 0.231 445 S C 1.927 176.423 174.600 -0.173 0.000 1.052 445 S CA 1.544 59.428 58.200 -0.525 0.000 1.053 445 S CB -0.942 62.112 63.200 -0.243 0.000 0.886 445 S HN 0.369 nan 8.310 nan 0.000 0.456 446 E N 0.729 120.865 120.200 -0.105 0.000 2.152 446 E HA -0.004 4.325 4.350 -0.034 0.000 0.192 446 E C 2.414 178.973 176.600 -0.068 0.000 0.983 446 E CA 0.726 57.099 56.400 -0.044 0.000 0.818 446 E CB -0.216 29.473 29.700 -0.019 0.000 0.758 446 E HN 0.525 nan 8.360 nan 0.000 0.467 447 A N 1.461 124.223 122.820 -0.098 0.000 1.877 447 A HA -0.194 4.105 4.320 -0.034 0.000 0.216 447 A C 2.162 179.651 177.584 -0.159 0.000 1.186 447 A CA 1.305 53.282 52.037 -0.100 0.000 0.620 447 A CB -0.369 18.585 19.000 -0.078 0.000 0.822 447 A HN 0.140 nan 8.150 nan 0.000 0.443 448 M N -1.059 118.393 119.600 -0.247 0.000 2.202 448 M HA -0.097 4.362 4.480 -0.034 0.000 0.262 448 M C 2.225 178.225 176.300 -0.501 0.000 1.063 448 M CA 1.207 56.244 55.300 -0.439 0.000 1.097 448 M CB -1.143 31.091 32.600 -0.610 0.000 1.382 448 M HN 0.468 nan 8.290 nan 0.000 0.413 449 L N 0.062 121.158 121.223 -0.211 0.000 2.056 449 L HA -0.165 4.155 4.340 -0.034 0.000 0.207 449 L C 2.488 179.334 176.870 -0.039 0.000 1.078 449 L CA 1.013 55.847 54.840 -0.009 0.000 0.749 449 L CB -0.175 41.956 42.059 0.119 0.000 0.901 449 L HN 0.225 nan 8.230 nan 0.000 0.433 450 M N -1.804 117.759 119.600 -0.061 0.000 2.106 450 M HA -0.244 4.216 4.480 -0.034 0.000 0.259 450 M C 2.121 178.383 176.300 -0.064 0.000 1.068 450 M CA 1.511 56.782 55.300 -0.049 0.000 1.100 450 M CB -0.559 32.011 32.600 -0.049 0.000 1.351 450 M HN 0.135 nan 8.290 nan 0.000 0.404 451 V N 0.451 120.299 119.914 -0.111 0.000 2.270 451 V HA -0.182 3.918 4.120 -0.034 0.000 0.245 451 V C 2.575 178.615 176.094 -0.089 0.000 1.043 451 V CA 1.905 64.141 62.300 -0.107 0.000 1.014 451 V CB -1.128 30.610 31.823 -0.142 0.000 0.645 451 V HN 0.534 nan 8.190 nan 0.000 0.447 452 A N -0.142 122.604 122.820 -0.123 0.000 2.234 452 A HA -0.192 4.108 4.320 -0.034 0.000 0.216 452 A C 1.870 179.470 177.584 0.026 0.000 1.167 452 A CA 1.850 53.870 52.037 -0.029 0.000 0.698 452 A CB -0.525 18.503 19.000 0.048 0.000 0.779 452 A HN 0.580 nan 8.150 nan 0.000 0.475 453 N N -2.201 116.503 118.700 0.007 0.000 2.294 453 N HA 0.207 4.927 4.740 -0.034 0.000 0.186 453 N C 1.187 176.701 175.510 0.006 0.000 1.107 453 N CA 1.176 54.238 53.050 0.019 0.000 0.884 453 N CB 0.851 39.350 38.487 0.019 0.000 1.030 453 N HN 0.533 nan 8.380 nan 0.000 0.482 454 G N 0.582 109.378 108.800 -0.007 0.000 2.213 454 G HA2 -0.291 3.648 3.960 -0.034 0.000 0.226 454 G HA3 -0.291 3.648 3.960 -0.034 0.000 0.226 454 G C 0.945 175.838 174.900 -0.012 0.000 0.992 454 G CA 0.369 45.465 45.100 -0.008 0.000 0.632 454 G HN 0.369 nan 8.290 nan 0.000 0.511 455 Q N 0.222 120.014 119.800 -0.013 0.000 2.291 455 Q HA 0.481 4.800 4.340 -0.034 0.000 0.205 455 Q C 1.291 177.278 176.000 -0.022 0.000 0.970 455 Q CA 1.376 57.171 55.803 -0.015 0.000 0.876 455 Q CB 0.092 28.822 28.738 -0.012 0.000 0.935 455 Q HN 1.083 nan 8.270 nan 0.000 0.455 456 A N -0.705 122.096 122.820 -0.032 0.000 2.556 456 A HA 0.286 4.586 4.320 -0.034 0.000 0.294 456 A C -0.584 176.976 177.584 -0.041 0.000 1.091 456 A CA -0.757 51.258 52.037 -0.037 0.000 0.704 456 A CB 1.228 20.200 19.000 -0.045 0.000 1.300 456 A HN -0.037 nan 8.150 nan 0.000 0.406 457 D N 0.271 120.647 120.400 -0.039 0.000 2.149 457 D HA 0.230 4.849 4.640 -0.034 0.000 0.201 457 D C 0.782 177.051 176.300 -0.052 0.000 0.972 457 D CA 2.126 56.102 54.000 -0.039 0.000 0.835 457 D CB 0.263 41.043 40.800 -0.033 0.000 0.966 457 D HN 0.813 nan 8.370 nan 0.000 0.476 458 A N -0.083 122.700 122.820 -0.062 0.000 2.594 458 A HA 0.516 4.816 4.320 -0.034 0.000 0.295 458 A C -1.448 176.091 177.584 -0.076 0.000 1.071 458 A CA -0.591 51.404 52.037 -0.071 0.000 0.685 458 A CB 2.159 21.111 19.000 -0.079 0.000 1.285 458 A HN -0.055 nan 8.150 nan 0.000 0.405 459 V N 1.612 121.480 119.914 -0.077 0.000 2.680 459 V HA 0.738 4.838 4.120 -0.034 0.000 0.309 459 V C -1.029 175.035 176.094 -0.050 0.000 1.052 459 V CA -0.488 61.770 62.300 -0.070 0.000 0.908 459 V CB 1.776 33.547 31.823 -0.087 0.000 1.001 459 V HN 0.904 nan 8.190 nan 0.000 0.431 460 V N 6.139 126.030 119.914 -0.039 0.000 2.394 460 V HA 0.728 4.828 4.120 -0.034 0.000 0.282 460 V C -0.149 175.955 176.094 0.015 0.000 1.031 460 V CA -0.208 62.081 62.300 -0.018 0.000 0.881 460 V CB 1.429 33.233 31.823 -0.032 0.000 0.982 460 V HN 0.983 nan 8.190 nan 0.000 0.451 461 E N 1.259 121.484 120.200 0.041 0.000 2.445 461 E HA 0.392 4.722 4.350 -0.034 0.000 0.279 461 E C -0.478 176.179 176.600 0.096 0.000 1.018 461 E CA -0.514 55.937 56.400 0.086 0.000 0.816 461 E CB 2.198 31.967 29.700 0.114 0.000 1.356 461 E HN 0.757 nan 8.360 nan 0.000 0.462 462 T N -0.829 113.806 114.554 0.134 0.000 2.903 462 T HA -0.021 4.309 4.350 -0.034 0.000 0.314 462 T C 1.149 175.923 174.700 0.123 0.000 1.078 462 T CA -0.172 62.005 62.100 0.129 0.000 1.114 462 T CB 0.933 69.912 68.868 0.184 0.000 0.987 462 T HN 0.399 nan 8.240 nan 0.000 0.548 463 Q N 1.143 121.000 119.800 0.096 0.000 2.112 463 Q HA -0.162 4.158 4.340 -0.034 0.000 0.206 463 Q C 1.981 178.036 176.000 0.092 0.000 0.987 463 Q CA 1.885 57.738 55.803 0.083 0.000 0.858 463 Q CB -0.346 28.430 28.738 0.064 0.000 0.905 463 Q HN 0.921 nan 8.270 nan 0.000 0.420 464 I N 0.359 120.986 120.570 0.096 0.000 2.179 464 I HA -0.248 3.902 4.170 -0.034 0.000 0.242 464 I C 2.718 178.847 176.117 0.020 0.000 1.088 464 I CA 1.438 62.762 61.300 0.041 0.000 1.357 464 I CB -0.366 37.639 38.000 0.008 0.000 1.051 464 I HN 0.201 nan 8.210 nan 0.000 0.409 465 S N 0.386 116.138 115.700 0.087 0.000 2.406 465 S HA -0.080 4.370 4.470 -0.034 0.000 0.228 465 S C 2.165 176.945 174.600 0.299 0.000 1.020 465 S CA 1.093 59.384 58.200 0.153 0.000 0.965 465 S CB -0.159 63.211 63.200 0.283 0.000 0.798 465 S HN 0.423 nan 8.310 nan 0.000 0.488 466 A N 1.162 124.117 122.820 0.226 0.000 1.858 466 A HA -0.014 4.286 4.320 -0.034 0.000 0.216 466 A C 2.428 180.127 177.584 0.191 0.000 1.190 466 A CA 2.081 54.240 52.037 0.204 0.000 0.617 466 A CB -1.307 17.767 19.000 0.123 0.000 0.827 466 A HN 0.589 nan 8.150 nan 0.000 0.443 467 S N -1.420 114.366 115.700 0.143 0.000 2.370 467 S HA -0.217 4.233 4.470 -0.034 0.000 0.226 467 S C 1.847 176.526 174.600 0.131 0.000 1.033 467 S CA 1.703 59.972 58.200 0.116 0.000 1.011 467 S CB -0.629 62.626 63.200 0.091 0.000 0.852 467 S HN 0.688 nan 8.310 nan 0.000 0.457 468 Y N 1.096 121.404 120.300 0.013 0.000 2.089 468 Y HA -0.208 4.321 4.550 -0.034 0.000 0.282 468 Y C 2.058 177.967 175.900 0.014 0.000 1.139 468 Y CA 1.398 59.465 58.100 -0.054 0.000 1.123 468 Y CB -0.682 37.655 38.460 -0.204 0.000 0.980 468 Y HN 0.205 nan 8.280 nan 0.000 0.493 469 Y N -0.964 119.446 120.300 0.184 0.000 2.263 469 Y HA -0.165 4.364 4.550 -0.036 0.000 0.292 469 Y C 2.534 178.625 175.900 0.319 0.000 1.130 469 Y CA 1.449 59.697 58.100 0.246 0.000 1.179 469 Y CB -0.821 37.844 38.460 0.341 0.000 0.998 469 Y HN -0.005 nan 8.280 nan 0.000 0.532 470 V N 0.497 120.620 119.914 0.348 0.000 2.223 470 V HA -0.306 3.794 4.120 -0.034 0.000 0.244 470 V C 1.862 178.048 176.094 0.154 0.000 1.045 470 V CA 2.149 64.605 62.300 0.260 0.000 1.000 470 V CB -0.625 31.286 31.823 0.147 0.000 0.635 470 V HN 0.414 nan 8.190 nan 0.000 0.445 471 N N -0.070 118.664 118.700 0.056 0.000 2.364 471 N HA -0.116 4.604 4.740 -0.034 0.000 0.183 471 N C 1.786 177.223 175.510 -0.121 0.000 1.022 471 N CA 0.975 54.010 53.050 -0.024 0.000 0.883 471 N CB -0.209 38.258 38.487 -0.034 0.000 0.965 471 N HN 0.376 nan 8.380 nan 0.000 0.438 472 R N -1.067 119.311 120.500 -0.202 0.000 2.194 472 R HA 0.205 4.525 4.340 -0.034 0.000 0.194 472 R C 1.023 176.983 176.300 -0.566 0.000 0.985 472 R CA 0.513 56.342 56.100 -0.453 0.000 1.104 472 R CB -0.445 29.418 30.300 -0.730 0.000 1.092 472 R HN 0.332 nan 8.270 nan 0.000 0.555 473 Y N -1.589 118.606 120.300 -0.175 0.000 2.444 473 Y HA 0.295 4.825 4.550 -0.033 0.000 0.249 473 Y C 0.269 175.802 175.900 -0.612 0.000 1.134 473 Y CA -0.024 57.863 58.100 -0.355 0.000 1.261 473 Y CB 0.578 38.813 38.460 -0.375 0.000 1.143 473 Y HN -0.160 nan 8.280 nan 0.000 0.523 474 F N -0.613 119.402 119.950 0.108 0.000 2.739 474 F HA 0.492 4.998 4.527 -0.035 0.000 0.366 474 F C 0.596 176.415 175.800 0.031 0.000 1.279 474 F CA -1.215 56.831 58.000 0.076 0.000 1.151 474 F CB -0.067 38.990 39.000 0.095 0.000 1.132 474 F HN -0.161 nan 8.300 nan 0.000 0.511 475 A N 0.172 123.059 122.820 0.111 0.000 2.520 475 A HA 0.458 4.758 4.320 -0.034 0.000 0.245 475 A C 1.525 179.148 177.584 0.065 0.000 1.072 475 A CA 1.002 53.078 52.037 0.064 0.000 0.761 475 A CB -0.386 18.614 19.000 0.000 0.000 1.004 475 A HN 1.258 nan 8.150 nan 0.000 0.499 476 G N 1.794 110.630 108.800 0.060 0.000 2.176 476 G HA2 -0.253 3.686 3.960 -0.034 0.000 0.253 476 G HA3 -0.253 3.686 3.960 -0.034 0.000 0.253 476 G C 0.817 175.758 174.900 0.067 0.000 0.979 476 G CA 0.874 46.003 45.100 0.049 0.000 0.641 476 G HN 0.766 nan 8.290 nan 0.000 0.530 477 K N -1.067 119.399 120.400 0.110 0.000 2.424 477 K HA 0.487 4.787 4.320 -0.034 0.000 0.198 477 K C 0.756 177.406 176.600 0.083 0.000 1.190 477 K CA 0.321 56.681 56.287 0.122 0.000 0.935 477 K CB 0.767 33.401 32.500 0.224 0.000 1.087 477 K HN 0.362 nan 8.250 nan 0.000 0.524 478 L N 1.153 122.428 121.223 0.086 0.000 2.359 478 L HA 0.530 4.850 4.340 -0.034 0.000 0.256 478 L C -1.115 175.774 176.870 0.032 0.000 1.026 478 L CA -1.246 53.602 54.840 0.014 0.000 0.828 478 L CB 2.252 44.260 42.059 -0.085 0.000 1.406 478 L HN 0.025 nan 8.230 nan 0.000 0.413 479 R N 0.179 120.684 120.500 0.008 0.000 2.680 479 R HA 0.606 4.925 4.340 -0.034 0.000 0.269 479 R C -1.587 174.719 176.300 0.011 0.000 1.026 479 R CA -0.813 55.299 56.100 0.019 0.000 0.889 479 R CB 1.182 31.491 30.300 0.015 0.000 1.241 479 R HN 0.395 nan 8.270 nan 0.000 0.463 480 I N 2.794 123.377 120.570 0.022 0.000 2.421 480 I HA 0.145 4.295 4.170 -0.034 0.000 0.291 480 I C 1.089 177.213 176.117 0.013 0.000 1.089 480 I CA 0.089 61.401 61.300 0.021 0.000 1.354 480 I CB 1.391 39.411 38.000 0.033 0.000 1.413 480 I HN 0.975 nan 8.210 nan 0.000 0.513 481 A N 5.021 127.844 122.820 0.005 0.000 1.878 481 A HA 0.131 4.431 4.320 -0.034 0.000 0.213 481 A C 0.953 178.542 177.584 0.009 0.000 1.192 481 A CA 1.181 53.218 52.037 0.001 0.000 0.619 481 A CB 0.016 19.011 19.000 -0.009 0.000 0.837 481 A HN 0.709 nan 8.150 nan 0.000 0.446 482 S N -3.049 112.659 115.700 0.014 0.000 2.615 482 S HA 0.666 5.116 4.470 -0.034 0.000 0.269 482 S C -0.372 174.246 174.600 0.029 0.000 1.161 482 S CA -0.309 57.905 58.200 0.024 0.000 0.817 482 S CB 0.776 63.995 63.200 0.032 0.000 1.131 482 S HN 1.407 nan 8.310 nan 0.000 0.467 483 A N 0.615 123.456 122.820 0.035 0.000 2.425 483 A HA 0.658 4.957 4.320 -0.034 0.000 0.242 483 A C -0.402 177.212 177.584 0.050 0.000 1.077 483 A CA -0.312 51.748 52.037 0.039 0.000 0.781 483 A CB -0.288 18.734 19.000 0.037 0.000 1.020 483 A HN 0.814 nan 8.150 nan 0.000 0.494 484 L N 0.650 121.904 121.223 0.052 0.000 2.342 484 L HA 0.325 4.645 4.340 -0.034 0.000 0.271 484 L C 0.402 177.313 176.870 0.068 0.000 1.008 484 L CA -0.596 54.289 54.840 0.076 0.000 0.818 484 L CB 1.824 43.927 42.059 0.073 0.000 1.296 484 L HN 0.743 nan 8.230 nan 0.000 0.427 485 D N 1.378 121.828 120.400 0.082 0.000 2.378 485 D HA 0.069 4.689 4.640 -0.034 0.000 0.227 485 D C 0.606 176.930 176.300 0.041 0.000 1.012 485 D CA 0.505 54.537 54.000 0.052 0.000 0.905 485 D CB 0.068 40.893 40.800 0.043 0.000 0.895 485 D HN 0.231 nan 8.370 nan 0.000 0.532 486 L N 1.211 122.466 121.223 0.053 0.000 2.473 486 L HA 0.152 4.471 4.340 -0.034 0.000 0.268 486 L C -1.675 175.204 176.870 0.015 0.000 1.215 486 L CA -1.559 53.302 54.840 0.036 0.000 0.823 486 L CB -0.317 41.769 42.059 0.044 0.000 1.099 486 L HN -0.131 nan 8.230 nan 0.000 0.483 487 P HA 0.120 nan 4.420 nan 0.000 0.268 487 P C -2.498 174.792 177.300 -0.016 0.000 1.208 487 P CA -0.946 62.147 63.100 -0.012 0.000 0.777 487 P CB -0.427 31.258 31.700 -0.025 0.000 0.875 488 P HA 0.146 nan 4.420 nan 0.000 0.269 488 P C -0.557 176.712 177.300 -0.051 0.000 1.215 488 P CA -0.181 62.904 63.100 -0.025 0.000 0.780 488 P CB 0.236 31.921 31.700 -0.025 0.000 0.898 489 A N 2.312 125.102 122.820 -0.050 0.000 2.445 489 A HA 0.175 4.475 4.320 -0.034 0.000 0.242 489 A C 0.099 177.601 177.584 -0.137 0.000 1.075 489 A CA -0.072 51.910 52.037 -0.091 0.000 0.777 489 A CB -0.274 18.685 19.000 -0.069 0.000 1.013 489 A HN 0.575 nan 8.150 nan 0.000 0.493 490 E N 1.306 121.388 120.200 -0.197 0.000 2.176 490 E HA 0.412 4.741 4.350 -0.034 0.000 0.267 490 E C -1.086 175.312 176.600 -0.336 0.000 0.893 490 E CA -0.633 55.620 56.400 -0.245 0.000 0.761 490 E CB 1.586 31.152 29.700 -0.224 0.000 1.133 490 E HN 0.461 nan 8.360 nan 0.000 0.409 491 I N 2.414 122.718 120.570 -0.442 0.000 2.359 491 I HA 0.594 4.743 4.170 -0.034 0.000 0.294 491 I C 0.204 175.907 176.117 -0.691 0.000 0.987 491 I CA -0.508 60.448 61.300 -0.574 0.000 1.225 491 I CB 0.801 38.297 38.000 -0.840 0.000 1.366 491 I HN 0.554 nan 8.210 nan 0.000 0.466 492 A N 6.546 129.143 122.820 -0.371 0.000 2.564 492 A HA 0.849 5.149 4.320 -0.034 0.000 0.288 492 A C -0.669 177.041 177.584 0.210 0.000 1.164 492 A CA -0.676 51.314 52.037 -0.079 0.000 0.712 492 A CB 1.270 20.308 19.000 0.063 0.000 1.303 492 A HN 0.567 nan 8.150 nan 0.000 0.418 493 L N -0.056 121.346 121.223 0.298 0.000 2.468 493 L HA 0.667 4.986 4.340 -0.034 0.000 0.254 493 L C 0.560 177.505 176.870 0.125 0.000 1.171 493 L CA -0.156 54.803 54.840 0.198 0.000 0.809 493 L CB 0.981 43.111 42.059 0.118 0.000 1.155 493 L HN 0.898 nan 8.230 nan 0.000 0.473 494 A N 0.095 122.918 122.820 0.005 0.000 2.572 494 A HA 0.804 5.103 4.320 -0.034 0.000 0.295 494 A C -0.570 176.925 177.584 -0.148 0.000 1.072 494 A CA -0.293 51.645 52.037 -0.165 0.000 0.691 494 A CB 1.950 20.735 19.000 -0.359 0.000 1.291 494 A HN 0.711 nan 8.150 nan 0.000 0.404 495 T N -1.820 112.617 114.554 -0.195 0.000 2.838 495 T HA 0.786 5.115 4.350 -0.034 0.000 0.292 495 T C 0.356 174.961 174.700 -0.158 0.000 1.113 495 T CA 0.073 62.088 62.100 -0.142 0.000 1.008 495 T CB 0.854 69.644 68.868 -0.130 0.000 1.259 495 T HN 1.585 nan 8.240 nan 0.000 0.520 496 T N -0.760 113.736 114.554 -0.097 0.000 2.766 496 T HA 0.329 4.658 4.350 -0.034 0.000 0.295 496 T C 1.258 175.906 174.700 -0.086 0.000 1.024 496 T CA -0.649 61.407 62.100 -0.072 0.000 1.018 496 T CB 0.472 69.325 68.868 -0.025 0.000 1.002 496 T HN 0.697 nan 8.240 nan 0.000 0.532 497 R N 0.414 120.876 120.500 -0.064 0.000 2.152 497 R HA 0.047 4.367 4.340 -0.034 0.000 0.232 497 R C 2.557 178.828 176.300 -0.048 0.000 1.117 497 R CA 1.117 57.181 56.100 -0.060 0.000 0.981 497 R CB -0.663 29.616 30.300 -0.034 0.000 0.870 497 R HN 0.875 nan 8.270 nan 0.000 0.451 498 G N -0.200 108.579 108.800 -0.035 0.000 2.744 498 G HA2 -0.172 3.767 3.960 -0.034 0.000 0.211 498 G HA3 -0.172 3.767 3.960 -0.034 0.000 0.211 498 G C 0.707 175.577 174.900 -0.049 0.000 1.143 498 G CA -0.212 44.871 45.100 -0.028 0.000 0.788 498 G HN 0.141 nan 8.290 nan 0.000 0.534 499 Q N 1.111 120.862 119.800 -0.080 0.000 3.247 499 Q HA 0.291 4.611 4.340 -0.034 0.000 0.326 499 Q C 1.694 177.577 176.000 -0.195 0.000 1.402 499 Q CA -0.014 55.709 55.803 -0.134 0.000 0.994 499 Q CB -0.660 28.000 28.738 -0.130 0.000 1.647 499 Q HN 0.182 nan 8.270 nan 0.000 0.523 500 T N 0.058 114.519 114.554 -0.156 0.000 2.570 500 T HA -0.232 4.098 4.350 -0.034 0.000 0.266 500 T C 0.993 175.569 174.700 -0.206 0.000 1.071 500 T CA 2.057 64.073 62.100 -0.140 0.000 1.172 500 T CB 0.073 68.891 68.868 -0.083 0.000 0.864 500 T HN 0.515 nan 8.240 nan 0.000 0.421 501 E N 0.531 120.548 120.200 -0.305 0.000 2.028 501 E HA -0.018 4.312 4.350 -0.034 0.000 0.191 501 E C 2.058 178.333 176.600 -0.542 0.000 0.988 501 E CA 0.535 56.710 56.400 -0.374 0.000 0.799 501 E CB -0.456 28.988 29.700 -0.427 0.000 0.755 501 E HN 0.204 nan 8.360 nan 0.000 0.447 502 L N 0.276 120.950 121.223 -0.915 0.000 2.017 502 L HA -0.141 4.178 4.340 -0.034 0.000 0.208 502 L C 2.220 178.858 176.870 -0.387 0.000 1.073 502 L CA 1.857 56.168 54.840 -0.882 0.000 0.745 502 L CB -0.521 40.922 42.059 -1.027 0.000 0.894 502 L HN 0.219 nan 8.230 nan 0.000 0.432 503 M N -1.307 118.122 119.600 -0.285 0.000 2.159 503 M HA -0.152 4.308 4.480 -0.034 0.000 0.263 503 M C 2.487 178.731 176.300 -0.093 0.000 1.063 503 M CA 2.021 57.231 55.300 -0.150 0.000 1.110 503 M CB -0.671 31.854 32.600 -0.124 0.000 1.374 503 M HN 0.394 nan 8.290 nan 0.000 0.411 504 S N -0.233 115.403 115.700 -0.106 0.000 2.383 504 S HA -0.067 4.383 4.470 -0.034 0.000 0.227 504 S C 1.924 176.539 174.600 0.025 0.000 1.026 504 S CA 1.349 59.526 58.200 -0.038 0.000 0.981 504 S CB -0.488 62.691 63.200 -0.036 0.000 0.818 504 S HN 0.595 nan 8.310 nan 0.000 0.472 505 I N 1.261 121.829 120.570 -0.003 0.000 2.163 505 I HA -0.198 3.951 4.170 -0.034 0.000 0.243 505 I C 2.208 178.407 176.117 0.137 0.000 1.085 505 I CA 1.249 62.607 61.300 0.098 0.000 1.347 505 I CB -0.303 37.628 38.000 -0.115 0.000 1.044 505 I HN 0.319 nan 8.210 nan 0.000 0.408 506 L N 0.108 121.356 121.223 0.042 0.000 2.056 506 L HA -0.193 4.127 4.340 -0.034 0.000 0.207 506 L C 2.303 179.223 176.870 0.082 0.000 1.078 506 L CA 1.077 55.957 54.840 0.067 0.000 0.749 506 L CB -0.763 41.311 42.059 0.024 0.000 0.901 506 L HN 0.305 nan 8.230 nan 0.000 0.433 507 N N 0.538 119.277 118.700 0.064 0.000 2.120 507 N HA -0.168 4.552 4.740 -0.034 0.000 0.188 507 N C 1.794 177.357 175.510 0.089 0.000 1.024 507 N CA 1.303 54.398 53.050 0.075 0.000 0.852 507 N CB -0.116 38.398 38.487 0.045 0.000 1.003 507 N HN 0.347 nan 8.380 nan 0.000 0.424 508 K N 0.748 121.190 120.400 0.071 0.000 2.057 508 K HA 0.015 4.315 4.320 -0.034 0.000 0.207 508 K C 2.088 178.693 176.600 0.008 0.000 1.049 508 K CA 1.204 57.501 56.287 0.016 0.000 0.931 508 K CB -0.086 32.395 32.500 -0.031 0.000 0.714 508 K HN 0.119 nan 8.250 nan 0.000 0.440 509 A N 1.346 124.231 122.820 0.109 0.000 1.873 509 A HA -0.103 4.196 4.320 -0.034 0.000 0.215 509 A C 2.127 179.736 177.584 0.043 0.000 1.186 509 A CA 1.118 53.211 52.037 0.094 0.000 0.616 509 A CB -0.627 18.486 19.000 0.189 0.000 0.823 509 A HN 0.142 nan 8.150 nan 0.000 0.442 510 L N -1.965 119.300 121.223 0.070 0.000 2.042 510 L HA -0.231 4.089 4.340 -0.034 0.000 0.210 510 L C 2.576 179.483 176.870 0.061 0.000 1.076 510 L CA 1.881 56.759 54.840 0.064 0.000 0.749 510 L CB -0.651 41.469 42.059 0.102 0.000 0.893 510 L HN 0.612 nan 8.230 nan 0.000 0.432 511 Y N 0.835 121.115 120.300 -0.032 0.000 2.241 511 Y HA -0.311 4.218 4.550 -0.035 0.000 0.286 511 Y C 2.711 178.586 175.900 -0.040 0.000 1.166 511 Y CA 1.639 59.727 58.100 -0.021 0.000 1.203 511 Y CB -0.161 38.286 38.460 -0.022 0.000 0.977 511 Y HN 0.261 nan 8.280 nan 0.000 0.529 512 S N -0.652 114.969 115.700 -0.132 0.000 2.631 512 S HA 0.170 4.620 4.470 -0.034 0.000 0.217 512 S C 0.289 174.852 174.600 -0.062 0.000 0.958 512 S CA -0.309 57.786 58.200 -0.176 0.000 0.920 512 S CB -1.020 61.916 63.200 -0.441 0.000 0.776 512 S HN 0.288 nan 8.310 nan 0.000 0.517 513 I N 3.363 123.898 120.570 -0.058 0.000 2.315 513 I HA 0.246 4.395 4.170 -0.034 0.000 0.291 513 I C 0.613 176.704 176.117 -0.043 0.000 1.006 513 I CA -0.567 60.716 61.300 -0.029 0.000 1.265 513 I CB 1.503 39.496 38.000 -0.011 0.000 1.387 513 I HN 0.255 nan 8.210 nan 0.000 0.475 514 S N 3.545 119.227 115.700 -0.030 0.000 2.593 514 S HA 0.057 4.507 4.470 -0.034 0.000 0.269 514 S C 0.873 175.465 174.600 -0.014 0.000 1.334 514 S CA -0.505 57.674 58.200 -0.034 0.000 1.015 514 S CB 1.048 64.236 63.200 -0.020 0.000 0.912 514 S HN 0.705 nan 8.310 nan 0.000 0.541 515 N N 1.146 119.837 118.700 -0.015 0.000 2.166 515 N HA -0.141 4.579 4.740 -0.034 0.000 0.186 515 N C 1.002 176.519 175.510 0.012 0.000 1.019 515 N CA 1.816 54.868 53.050 0.003 0.000 0.856 515 N CB -0.409 38.078 38.487 -0.000 0.000 0.993 515 N HN 0.679 nan 8.380 nan 0.000 0.426 516 D N 0.366 120.769 120.400 0.006 0.000 2.123 516 D HA -0.143 4.476 4.640 -0.034 0.000 0.196 516 D C 1.651 177.960 176.300 0.015 0.000 0.992 516 D CA 0.993 54.999 54.000 0.010 0.000 0.833 516 D CB -0.276 40.527 40.800 0.005 0.000 0.954 516 D HN 0.507 nan 8.370 nan 0.000 0.455 517 E N 0.094 120.302 120.200 0.013 0.000 2.077 517 E HA -0.124 4.205 4.350 -0.034 0.000 0.193 517 E C 2.370 178.985 176.600 0.026 0.000 0.989 517 E CA 0.529 56.939 56.400 0.016 0.000 0.800 517 E CB -0.085 29.622 29.700 0.012 0.000 0.746 517 E HN 0.254 nan 8.360 nan 0.000 0.452 518 L N 0.419 121.661 121.223 0.032 0.000 2.056 518 L HA -0.162 4.158 4.340 -0.034 0.000 0.207 518 L C 2.566 179.471 176.870 0.058 0.000 1.078 518 L CA 0.987 55.859 54.840 0.053 0.000 0.749 518 L CB -0.440 41.664 42.059 0.074 0.000 0.901 518 L HN 0.150 nan 8.230 nan 0.000 0.433 519 A N -0.551 122.296 122.820 0.045 0.000 1.933 519 A HA -0.187 4.113 4.320 -0.034 0.000 0.218 519 A C 2.503 180.113 177.584 0.043 0.000 1.175 519 A CA 1.986 54.049 52.037 0.044 0.000 0.628 519 A CB -0.586 18.432 19.000 0.030 0.000 0.814 519 A HN 0.387 nan 8.150 nan 0.000 0.444 520 S N 0.008 115.729 115.700 0.035 0.000 2.359 520 S HA -0.169 4.280 4.470 -0.034 0.000 0.224 520 S C 1.806 176.436 174.600 0.049 0.000 1.035 520 S CA 1.678 59.896 58.200 0.030 0.000 1.018 520 S CB -0.516 62.697 63.200 0.022 0.000 0.876 520 S HN 0.556 nan 8.310 nan 0.000 0.448 521 I N 1.016 121.626 120.570 0.066 0.000 2.163 521 I HA -0.159 3.991 4.170 -0.034 0.000 0.240 521 I C 2.096 178.322 176.117 0.181 0.000 1.081 521 I CA 1.224 62.592 61.300 0.114 0.000 1.353 521 I CB -0.370 37.682 38.000 0.087 0.000 1.054 521 I HN 0.201 nan 8.210 nan 0.000 0.407 522 I N 0.583 121.230 120.570 0.128 0.000 2.286 522 I HA -0.306 3.844 4.170 -0.034 0.000 0.248 522 I C 2.697 178.898 176.117 0.140 0.000 1.115 522 I CA 1.679 63.056 61.300 0.127 0.000 1.392 522 I CB -0.388 37.661 38.000 0.082 0.000 1.065 522 I HN 0.317 nan 8.210 nan 0.000 0.418 523 S N 1.040 116.794 115.700 0.090 0.000 2.465 523 S HA -0.171 4.278 4.470 -0.034 0.000 0.241 523 S C 1.931 176.548 174.600 0.028 0.000 1.000 523 S CA 0.830 59.062 58.200 0.054 0.000 0.964 523 S CB -0.495 62.722 63.200 0.028 0.000 0.763 523 S HN 0.451 nan 8.310 nan 0.000 0.512 524 R N -0.991 119.523 120.500 0.024 0.000 2.299 524 R HA 0.129 4.448 4.340 -0.034 0.000 0.197 524 R C 0.351 176.454 176.300 -0.329 0.000 0.971 524 R CA 0.678 56.678 56.100 -0.167 0.000 1.030 524 R CB -0.143 30.004 30.300 -0.255 0.000 0.932 524 R HN 0.564 nan 8.270 nan 0.000 0.477 525 W N 0.856 122.106 121.300 -0.082 0.000 3.102 525 W HA 0.230 4.870 4.660 -0.034 0.000 0.401 525 W C 0.415 176.930 176.519 -0.007 0.000 1.070 525 W CA -0.592 56.698 57.345 -0.093 0.000 1.921 525 W CB 0.455 29.754 29.460 -0.269 0.000 1.118 525 W HN -0.208 nan 8.180 nan 0.000 0.647 526 R N 0.000 120.567 120.500 0.112 0.000 2.786 526 R HA 0.000 4.320 4.340 -0.034 0.000 0.208 526 R CA 0.000 56.151 56.100 0.085 0.000 0.921 526 R CB 0.000 30.328 30.300 0.047 0.000 0.687 526 R HN 0.000 nan 8.270 nan 0.000 0.535