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 3git_1_D DATA FIRST_RESID 316 DATA SEQUENCE IKLDLPINFG PAFEGESIRK GDMYVEMGGN RTPAFELVRT VSESEITDGK DATA SEQUENCE IEVIGPDIDQ IPEGSKLPLG ILVDIYGRKM QADFEGVLER RIHDFINYGE DATA SEQUENCE GLWHTGQRNI NWLRVSKDAV AKGFRFKNYG EILVAKMKEE FPAIVDRVQV DATA SEQUENCE TIFTDEAKVK EYMEVAREKY KERDDRMRGL TDETVDTFYS CVLCQSFAPN DATA SEQUENCE HVCIVTPERV GLCGAVSWLD AKASYEINHA GPNQPIPKEG EIDPIKGIWK DATA SEQUENCE SVNDYLYTAS NRNLEQVCLY TLMENPMTSC GCFEAIMAIL PECNGIMITT DATA SEQUENCE RDHAGMTPSG MTFSTLAGMI GGGTQTPGFM GIGRTYIVSK KFISADGGIA DATA SEQUENCE RIVWMPKSLK DFLHDEVVRR SVEEGLGEDF IDKIADETIG TTVDEILPYL DATA SEQUENCE EEKGHPALTM DPIMRSHTSR GH 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 316 I HA 0.000 nan 4.170 nan 0.000 0.288 316 I C 0.000 176.089 176.117 -0.047 0.000 1.063 316 I CA 0.000 61.278 61.300 -0.036 0.000 1.566 316 I CB 0.000 nan 38.000 nan 0.000 1.214 317 K N 0.480 120.853 120.400 -0.045 0.000 2.270 317 K HA 0.760 5.080 4.320 -0.000 0.000 0.276 317 K C -1.020 175.535 176.600 -0.075 0.000 1.023 317 K CA 0.319 56.576 56.287 -0.050 0.000 0.955 317 K CB 0.567 33.044 32.500 -0.039 0.000 0.975 317 K HN 2.131 nan 8.250 nan 0.000 0.471 318 L N 3.627 124.797 121.223 -0.089 0.000 2.415 318 L HA 0.490 4.829 4.340 -0.000 0.000 0.268 318 L C -1.528 175.275 176.870 -0.113 0.000 0.984 318 L CA -0.049 54.710 54.840 -0.135 0.000 0.853 318 L CB 1.878 43.804 42.059 -0.222 0.000 1.215 318 L HN 0.723 nan 8.230 nan 0.000 0.419 319 D N 6.199 126.542 120.400 -0.096 0.000 2.472 319 D HA 0.441 5.080 4.640 -0.000 0.000 0.234 319 D C -0.523 175.730 176.300 -0.077 0.000 1.088 319 D CA 0.159 54.116 54.000 -0.071 0.000 0.882 319 D CB 1.369 42.135 40.800 -0.055 0.000 1.037 319 D HN 0.427 nan 8.370 nan 0.000 0.520 320 L N 2.810 123.992 121.223 -0.070 0.000 2.344 320 L HA 0.431 4.771 4.340 -0.000 0.000 0.272 320 L C -1.038 175.817 176.870 -0.024 0.000 1.035 320 L CA -1.523 53.286 54.840 -0.051 0.000 0.807 320 L CB 1.607 43.642 42.059 -0.041 0.000 1.237 320 L HN 0.142 nan 8.230 nan 0.000 0.442 321 P HA 0.105 nan 4.420 nan 0.000 0.249 321 P C -0.324 176.971 177.300 -0.008 0.000 1.229 321 P CA 0.489 63.579 63.100 -0.017 0.000 0.788 321 P CB 0.028 31.711 31.700 -0.027 0.000 1.072 322 I N -3.790 116.784 120.570 0.007 0.000 2.740 322 I HA 0.494 4.664 4.170 -0.000 0.000 0.303 322 I C -0.288 175.803 176.117 -0.043 0.000 1.044 322 I CA -1.355 59.926 61.300 -0.032 0.000 1.064 322 I CB 1.398 39.383 38.000 -0.025 0.000 1.249 322 I HN -0.372 nan 8.210 nan 0.000 0.433 323 N N 2.712 121.318 118.700 -0.156 0.000 2.344 323 N HA 0.265 5.005 4.740 -0.000 0.000 0.236 323 N C -1.225 174.214 175.510 -0.119 0.000 1.279 323 N CA 0.545 53.486 53.050 -0.181 0.000 0.882 323 N CB 0.639 38.848 38.487 -0.463 0.000 1.110 323 N HN 0.662 nan 8.380 nan 0.000 0.436 324 F N -0.911 119.009 119.950 -0.049 0.000 2.622 324 F HA 0.573 5.100 4.527 -0.000 0.000 0.318 324 F C -0.110 175.866 175.800 0.293 0.000 1.135 324 F CA -0.082 57.984 58.000 0.111 0.000 1.015 324 F CB 1.224 40.286 39.000 0.104 0.000 1.275 324 F HN 0.590 nan 8.300 nan 0.000 0.457 325 G N 4.936 113.650 108.800 -0.143 0.000 2.336 325 G HA2 0.229 4.189 3.960 -0.000 0.000 0.300 325 G HA3 0.229 4.189 3.960 -0.000 0.000 0.300 325 G C -2.995 171.450 174.900 -0.757 0.000 1.375 325 G CA -0.688 44.287 45.100 -0.208 0.000 0.885 325 G HN 0.317 nan 8.290 nan 0.000 0.599 326 P HA -0.072 nan 4.420 nan 0.000 0.217 326 P C 2.104 178.978 177.300 -0.710 0.000 1.148 326 P CA 2.421 64.853 63.100 -1.113 0.000 0.828 326 P CB 0.128 31.539 31.700 -0.481 0.000 0.783 327 A N -1.762 120.647 122.820 -0.686 0.000 2.125 327 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 327 A C 1.394 178.515 177.584 -0.772 0.000 1.156 327 A CA 1.267 52.850 52.037 -0.756 0.000 0.671 327 A CB -1.535 16.901 19.000 -0.939 0.000 0.794 327 A HN 0.164 nan 8.150 nan 0.000 0.459 328 F N -0.765 119.029 119.950 -0.259 0.000 2.727 328 F HA 0.201 4.728 4.527 -0.000 0.000 0.302 328 F C 1.803 177.534 175.800 -0.115 0.000 1.097 328 F CA 0.207 58.111 58.000 -0.160 0.000 1.330 328 F CB -0.092 38.819 39.000 -0.147 0.000 1.084 328 F HN 0.354 nan 8.300 nan 0.000 0.578 329 E N 0.824 120.987 120.200 -0.062 0.000 2.110 329 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 329 E C 2.205 178.881 176.600 0.126 0.000 0.988 329 E CA 1.134 57.551 56.400 0.027 0.000 0.804 329 E CB -0.268 29.426 29.700 -0.009 0.000 0.745 329 E HN 0.393 nan 8.360 nan 0.000 0.458 330 G N 1.010 109.877 108.800 0.112 0.000 3.371 330 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.248 330 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.248 330 G C 0.088 175.090 174.900 0.170 0.000 1.161 330 G CA -0.369 44.850 45.100 0.198 0.000 0.796 330 G HN 0.274 nan 8.290 nan 0.000 0.539 331 E N 1.124 121.417 120.200 0.156 0.000 2.415 331 E HA 0.287 4.637 4.350 -0.000 0.000 0.262 331 E C 0.098 176.787 176.600 0.148 0.000 1.038 331 E CA -0.059 56.420 56.400 0.133 0.000 0.921 331 E CB 0.477 30.262 29.700 0.142 0.000 0.950 331 E HN 0.223 nan 8.360 nan 0.000 0.438 332 S N 3.533 119.252 115.700 0.032 0.000 2.568 332 S HA 0.580 5.049 4.470 -0.000 0.000 0.293 332 S C -0.414 174.057 174.600 -0.215 0.000 1.089 332 S CA -0.981 57.139 58.200 -0.134 0.000 0.945 332 S CB 1.032 64.142 63.200 -0.150 0.000 1.077 332 S HN 0.487 nan 8.310 nan 0.000 0.485 333 I N 2.012 122.329 120.570 -0.422 0.000 2.382 333 I HA 0.401 4.571 4.170 -0.000 0.000 0.285 333 I C 0.377 176.302 176.117 -0.320 0.000 1.007 333 I CA -0.649 60.475 61.300 -0.294 0.000 1.142 333 I CB 1.389 39.248 38.000 -0.236 0.000 1.289 333 I HN 0.529 nan 8.210 nan 0.000 0.453 334 R N 4.167 124.551 120.500 -0.192 0.000 2.582 334 R HA 0.161 4.501 4.340 -0.000 0.000 0.271 334 R C 1.319 177.553 176.300 -0.111 0.000 1.078 334 R CA -0.462 55.546 56.100 -0.153 0.000 1.127 334 R CB 1.070 31.314 30.300 -0.094 0.000 1.038 334 R HN 0.518 nan 8.270 nan 0.000 0.500 335 K N 1.580 121.930 120.400 -0.084 0.000 2.089 335 K HA -0.202 4.118 4.320 -0.000 0.000 0.210 335 K C 1.808 178.392 176.600 -0.027 0.000 1.048 335 K CA 2.025 58.288 56.287 -0.040 0.000 0.926 335 K CB -0.376 32.117 32.500 -0.012 0.000 0.714 335 K HN 0.840 nan 8.250 nan 0.000 0.448 336 G N 0.420 109.204 108.800 -0.027 0.000 2.448 336 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.219 336 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.219 336 G C 0.750 175.643 174.900 -0.010 0.000 1.127 336 G CA 1.005 46.094 45.100 -0.017 0.000 0.766 336 G HN 0.372 nan 8.290 nan 0.000 0.552 337 D N -0.396 119.993 120.400 -0.019 0.000 2.340 337 D HA 0.124 4.764 4.640 -0.000 0.000 0.217 337 D C 0.865 177.175 176.300 0.017 0.000 1.081 337 D CA -0.127 53.870 54.000 -0.004 0.000 0.842 337 D CB 0.249 41.035 40.800 -0.024 0.000 0.934 337 D HN 0.318 nan 8.370 nan 0.000 0.511 338 M N 0.476 120.085 119.600 0.014 0.000 2.180 338 M HA 0.099 4.579 4.480 -0.000 0.000 0.358 338 M C 0.142 176.500 176.300 0.097 0.000 1.233 338 M CA -0.386 54.941 55.300 0.045 0.000 1.114 338 M CB 1.310 33.922 32.600 0.019 0.000 1.594 338 M HN -0.081 nan 8.290 nan 0.000 0.467 339 Y N 5.329 125.650 120.300 0.035 0.000 2.396 339 Y HA 0.261 4.810 4.550 -0.000 0.000 0.292 339 Y C -0.017 175.940 175.900 0.094 0.000 1.128 339 Y CA 0.708 58.839 58.100 0.051 0.000 1.194 339 Y CB 0.615 39.098 38.460 0.039 0.000 1.124 339 Y HN 0.494 nan 8.280 nan 0.000 0.543 340 V N -0.597 119.512 119.914 0.324 0.000 3.158 340 V HA 0.542 4.662 4.120 -0.000 0.000 0.311 340 V C -1.121 175.127 176.094 0.258 0.000 1.181 340 V CA -1.232 61.232 62.300 0.272 0.000 1.054 340 V CB 1.971 34.037 31.823 0.406 0.000 1.085 340 V HN 0.061 nan 8.190 nan 0.000 0.446 341 E N 1.569 121.921 120.200 0.254 0.000 2.343 341 E HA 0.701 5.051 4.350 -0.000 0.000 0.278 341 E C -1.783 174.982 176.600 0.276 0.000 0.910 341 E CA -0.860 55.716 56.400 0.294 0.000 0.757 341 E CB 2.081 31.949 29.700 0.281 0.000 1.218 341 E HN 0.819 nan 8.360 nan 0.000 0.435 342 M N 1.784 121.571 119.600 0.313 0.000 2.470 342 M HA 0.738 5.218 4.480 -0.000 0.000 0.285 342 M C 0.339 176.774 176.300 0.225 0.000 1.213 342 M CA -0.094 55.330 55.300 0.207 0.000 0.901 342 M CB 0.151 32.827 32.600 0.127 0.000 1.718 342 M HN 0.713 nan 8.290 nan 0.000 0.469 343 G N 1.178 110.032 108.800 0.090 0.000 2.525 343 G HA2 0.203 4.162 3.960 -0.000 0.000 0.248 343 G HA3 0.203 4.162 3.960 -0.000 0.000 0.248 343 G C 0.567 175.327 174.900 -0.232 0.000 1.238 343 G CA 0.897 45.999 45.100 0.003 0.000 0.926 343 G HN 2.455 nan 8.290 nan 0.000 0.574 344 G N -0.440 108.122 108.800 -0.396 0.000 2.321 344 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.287 344 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.287 344 G C 0.918 175.378 174.900 -0.733 0.000 1.018 344 G CA 1.485 45.997 45.100 -0.980 0.000 0.855 344 G HN 2.329 nan 8.290 nan 0.000 0.507 345 N N -2.471 115.999 118.700 -0.384 0.000 2.900 345 N HA -0.215 4.524 4.740 -0.000 0.000 0.240 345 N C 1.712 177.090 175.510 -0.219 0.000 0.953 345 N CA 1.926 54.819 53.050 -0.263 0.000 0.950 345 N CB -0.601 37.731 38.487 -0.259 0.000 1.102 345 N HN 0.662 nan 8.380 nan 0.000 0.593 346 R N 0.216 120.568 120.500 -0.248 0.000 2.127 346 R HA 0.118 4.458 4.340 -0.000 0.000 0.217 346 R C 0.898 177.163 176.300 -0.058 0.000 1.074 346 R CA 1.647 57.668 56.100 -0.131 0.000 0.991 346 R CB 0.250 30.491 30.300 -0.098 0.000 0.895 346 R HN 0.514 nan 8.270 nan 0.000 0.450 347 T N -2.666 111.860 114.554 -0.047 0.000 2.889 347 T HA 0.417 4.767 4.350 -0.000 0.000 0.315 347 T C -3.011 171.692 174.700 0.004 0.000 1.291 347 T CA -2.230 59.869 62.100 -0.002 0.000 1.028 347 T CB 2.520 71.406 68.868 0.031 0.000 1.235 347 T HN -0.251 nan 8.240 nan 0.000 0.491 348 P HA 0.504 nan 4.420 nan 0.000 0.268 348 P C -0.926 176.420 177.300 0.078 0.000 1.204 348 P CA -0.076 63.061 63.100 0.062 0.000 0.768 348 P CB 0.553 32.302 31.700 0.081 0.000 0.842 349 A N 3.092 125.975 122.820 0.104 0.000 2.589 349 A HA 0.759 5.079 4.320 -0.000 0.000 0.296 349 A C -1.222 176.471 177.584 0.183 0.000 1.062 349 A CA -0.592 51.487 52.037 0.070 0.000 0.686 349 A CB 1.001 20.004 19.000 0.006 0.000 1.282 349 A HN 0.514 nan 8.150 nan 0.000 0.404 350 F N -0.220 119.788 119.950 0.096 0.000 2.692 350 F HA 0.908 5.435 4.527 -0.000 0.000 0.320 350 F C -0.595 175.294 175.800 0.149 0.000 1.123 350 F CA -0.747 57.345 58.000 0.152 0.000 0.961 350 F CB 1.373 40.500 39.000 0.213 0.000 1.383 350 F HN 0.752 nan 8.300 nan 0.000 0.483 351 E N 1.348 121.807 120.200 0.432 0.000 2.340 351 E HA 0.721 5.070 4.350 -0.000 0.000 0.273 351 E C -2.289 174.630 176.600 0.532 0.000 0.891 351 E CA -1.160 55.430 56.400 0.318 0.000 0.757 351 E CB 2.894 32.705 29.700 0.186 0.000 1.231 351 E HN 0.813 nan 8.360 nan 0.000 0.439 352 L N 1.403 122.872 121.223 0.410 0.000 2.513 352 L HA 0.427 4.767 4.340 -0.000 0.000 0.261 352 L C -1.972 175.032 176.870 0.224 0.000 0.945 352 L CA -0.657 54.387 54.840 0.341 0.000 0.848 352 L CB 2.322 44.565 42.059 0.306 0.000 1.334 352 L HN 0.578 nan 8.230 nan 0.000 0.407 353 V N 5.121 125.140 119.914 0.175 0.000 2.435 353 V HA 0.648 4.767 4.120 -0.000 0.000 0.290 353 V C -0.123 176.032 176.094 0.103 0.000 1.030 353 V CA -0.536 61.839 62.300 0.125 0.000 0.881 353 V CB 1.708 33.589 31.823 0.096 0.000 0.983 353 V HN 0.697 nan 8.190 nan 0.000 0.445 354 R N 2.282 122.838 120.500 0.094 0.000 2.480 354 R HA 0.473 4.812 4.340 -0.000 0.000 0.306 354 R C -0.570 175.772 176.300 0.071 0.000 0.958 354 R CA -0.629 55.517 56.100 0.077 0.000 0.861 354 R CB 2.093 32.446 30.300 0.087 0.000 1.171 354 R HN 0.686 nan 8.270 nan 0.000 0.445 355 T N 3.134 117.719 114.554 0.053 0.000 2.853 355 T HA 0.195 4.545 4.350 -0.000 0.000 0.298 355 T C 0.333 175.079 174.700 0.077 0.000 0.978 355 T CA -0.285 61.849 62.100 0.057 0.000 1.152 355 T CB 0.505 69.388 68.868 0.025 0.000 0.914 355 T HN 0.406 nan 8.240 nan 0.000 0.539 356 V N 1.051 121.035 119.914 0.116 0.000 3.074 356 V HA 0.895 5.015 4.120 -0.000 0.000 0.314 356 V C 0.248 176.448 176.094 0.177 0.000 1.117 356 V CA -1.167 61.203 62.300 0.117 0.000 1.014 356 V CB 1.909 33.792 31.823 0.099 0.000 1.057 356 V HN 0.883 nan 8.190 nan 0.000 0.438 357 S N 0.805 116.565 115.700 0.100 0.000 2.624 357 S HA 0.239 4.708 4.470 -0.000 0.000 0.263 357 S C 0.912 175.418 174.600 -0.156 0.000 1.287 357 S CA 0.476 58.703 58.200 0.045 0.000 0.990 357 S CB 0.923 64.119 63.200 -0.006 0.000 0.950 357 S HN 1.221 nan 8.310 nan 0.000 0.561 358 E N 0.516 120.402 120.200 -0.522 0.000 2.285 358 E HA -0.099 4.251 4.350 -0.000 0.000 0.194 358 E C 1.694 178.092 176.600 -0.337 0.000 0.997 358 E CA 1.084 57.010 56.400 -0.791 0.000 0.845 358 E CB -0.396 28.476 29.700 -1.379 0.000 0.782 358 E HN 0.734 nan 8.360 nan 0.000 0.491 359 S N 1.303 116.877 115.700 -0.210 0.000 2.428 359 S HA -0.177 4.293 4.470 -0.000 0.000 0.230 359 S C 1.725 176.282 174.600 -0.072 0.000 1.014 359 S CA 0.958 59.089 58.200 -0.115 0.000 0.957 359 S CB -0.369 62.783 63.200 -0.079 0.000 0.784 359 S HN 0.578 nan 8.310 nan 0.000 0.499 360 E N 0.419 120.584 120.200 -0.059 0.000 2.419 360 E HA 0.359 4.708 4.350 -0.000 0.000 0.190 360 E C 0.116 176.714 176.600 -0.003 0.000 1.040 360 E CA -0.305 56.084 56.400 -0.017 0.000 0.900 360 E CB -0.083 29.620 29.700 0.005 0.000 1.054 360 E HN 0.638 nan 8.360 nan 0.000 0.462 361 I N 1.123 121.679 120.570 -0.023 0.000 2.582 361 I HA 0.224 4.394 4.170 -0.000 0.000 0.292 361 I C -1.249 174.863 176.117 -0.007 0.000 1.066 361 I CA -0.651 60.650 61.300 0.002 0.000 1.053 361 I CB 2.348 40.368 38.000 0.032 0.000 1.241 361 I HN -0.144 nan 8.210 nan 0.000 0.421 362 T N 4.361 118.917 114.554 0.003 0.000 2.753 362 T HA 0.176 4.526 4.350 -0.000 0.000 0.297 362 T C -0.477 174.229 174.700 0.011 0.000 0.981 362 T CA -0.341 61.759 62.100 -0.000 0.000 0.956 362 T CB 0.655 69.520 68.868 -0.005 0.000 0.936 362 T HN 0.509 nan 8.240 nan 0.000 0.463 363 D N 2.239 122.650 120.400 0.017 0.000 2.450 363 D HA 0.370 5.010 4.640 -0.000 0.000 0.247 363 D C 1.437 177.745 176.300 0.013 0.000 1.162 363 D CA 1.546 55.563 54.000 0.029 0.000 0.879 363 D CB -0.006 40.818 40.800 0.040 0.000 1.163 363 D HN 0.785 nan 8.370 nan 0.000 0.472 364 G N 3.649 112.455 108.800 0.010 0.000 2.217 364 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.246 364 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.246 364 G C 0.487 175.378 174.900 -0.014 0.000 0.990 364 G CA 0.256 45.353 45.100 -0.005 0.000 0.627 364 G HN 0.671 nan 8.290 nan 0.000 0.522 365 K N 0.914 121.308 120.400 -0.012 0.000 2.383 365 K HA 0.545 4.865 4.320 -0.000 0.000 0.286 365 K C -0.183 176.397 176.600 -0.032 0.000 1.051 365 K CA -0.259 56.015 56.287 -0.022 0.000 0.974 365 K CB 0.001 32.489 32.500 -0.019 0.000 0.968 365 K HN 0.304 nan 8.250 nan 0.000 0.475 366 I N 4.251 124.796 120.570 -0.042 0.000 2.418 366 I HA 0.242 4.412 4.170 -0.000 0.000 0.287 366 I C -0.458 175.616 176.117 -0.071 0.000 1.008 366 I CA -0.557 60.711 61.300 -0.054 0.000 1.104 366 I CB 1.860 39.834 38.000 -0.042 0.000 1.264 366 I HN 0.554 nan 8.210 nan 0.000 0.438 367 E N 5.196 125.330 120.200 -0.110 0.000 2.266 367 E HA 0.558 4.908 4.350 -0.000 0.000 0.268 367 E C -1.347 175.153 176.600 -0.167 0.000 0.879 367 E CA -0.887 55.438 56.400 -0.126 0.000 0.762 367 E CB 3.357 32.968 29.700 -0.149 0.000 1.199 367 E HN 0.220 nan 8.360 nan 0.000 0.422 368 V N 4.196 124.047 119.914 -0.105 0.000 2.313 368 V HA 0.241 4.361 4.120 -0.000 0.000 0.278 368 V C -0.456 175.596 176.094 -0.070 0.000 1.017 368 V CA -0.721 61.531 62.300 -0.080 0.000 0.823 368 V CB 0.765 32.616 31.823 0.046 0.000 1.010 368 V HN 0.553 nan 8.190 nan 0.000 0.443 369 I N 4.988 125.477 120.570 -0.135 0.000 2.291 369 I HA 0.792 4.961 4.170 -0.000 0.000 0.290 369 I C 0.800 176.966 176.117 0.082 0.000 1.050 369 I CA 0.320 61.612 61.300 -0.014 0.000 1.245 369 I CB 0.107 38.126 38.000 0.031 0.000 1.405 369 I HN 0.847 nan 8.210 nan 0.000 0.478 370 G N 8.559 117.415 108.800 0.093 0.000 2.343 370 G HA2 0.001 3.961 3.960 -0.000 0.000 0.562 370 G HA3 0.001 3.961 3.960 -0.000 0.000 0.562 370 G C -3.231 171.751 174.900 0.137 0.000 1.269 370 G CA -1.032 44.139 45.100 0.118 0.000 1.011 370 G HN 0.385 nan 8.290 nan 0.000 0.498 371 P HA 0.305 nan 4.420 nan 0.000 0.271 371 P C -0.647 176.826 177.300 0.288 0.000 1.216 371 P CA 0.079 63.285 63.100 0.176 0.000 0.771 371 P CB 1.152 32.950 31.700 0.162 0.000 0.864 372 D N 1.131 121.644 120.400 0.188 0.000 2.478 372 D HA 0.097 4.737 4.640 -0.000 0.000 0.269 372 D C 1.428 177.660 176.300 -0.114 0.000 1.232 372 D CA -0.629 53.424 54.000 0.088 0.000 1.059 372 D CB 0.987 41.754 40.800 -0.055 0.000 1.104 372 D HN 0.142 nan 8.370 nan 0.000 0.566 373 I N 0.733 120.942 120.570 -0.602 0.000 2.315 373 I HA -0.278 3.892 4.170 -0.000 0.000 0.251 373 I C 1.040 177.115 176.117 -0.070 0.000 1.125 373 I CA 1.536 62.594 61.300 -0.404 0.000 1.392 373 I CB -0.090 37.554 38.000 -0.592 0.000 1.065 373 I HN 0.327 nan 8.210 nan 0.000 0.424 374 D N -0.737 119.605 120.400 -0.096 0.000 2.336 374 D HA -0.046 4.593 4.640 -0.000 0.000 0.228 374 D C 0.938 177.257 176.300 0.032 0.000 1.120 374 D CA 0.232 54.223 54.000 -0.016 0.000 0.839 374 D CB -0.354 40.411 40.800 -0.059 0.000 0.932 374 D HN 0.492 nan 8.370 nan 0.000 0.509 375 Q N 0.423 120.256 119.800 0.056 0.000 2.086 375 Q HA 0.302 4.642 4.340 -0.000 0.000 0.220 375 Q C 0.170 176.226 176.000 0.093 0.000 0.792 375 Q CA -0.180 55.664 55.803 0.068 0.000 1.062 375 Q CB 1.332 30.108 28.738 0.064 0.000 1.198 375 Q HN 0.481 nan 8.270 nan 0.000 0.466 376 I N -2.799 117.840 120.570 0.116 0.000 2.828 376 I HA 0.692 4.862 4.170 -0.000 0.000 0.302 376 I C -2.706 173.448 176.117 0.061 0.000 1.101 376 I CA -2.823 58.540 61.300 0.105 0.000 1.031 376 I CB 1.864 39.958 38.000 0.155 0.000 1.231 376 I HN -0.225 nan 8.210 nan 0.000 0.427 377 P HA 0.076 nan 4.420 nan 0.000 0.269 377 P C -0.645 176.519 177.300 -0.226 0.000 1.209 377 P CA 0.055 63.118 63.100 -0.061 0.000 0.776 377 P CB 0.609 32.284 31.700 -0.041 0.000 0.876 378 E N 1.092 121.076 120.200 -0.361 0.000 2.415 378 E HA 0.233 4.583 4.350 -0.000 0.000 0.263 378 E C 1.021 177.356 176.600 -0.442 0.000 0.995 378 E CA 0.587 56.525 56.400 -0.769 0.000 0.915 378 E CB -0.650 28.779 29.700 -0.452 0.000 0.951 378 E HN 0.782 nan 8.360 nan 0.000 0.449 379 G N 3.164 111.693 108.800 -0.452 0.000 2.159 379 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.256 379 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.256 379 G C 0.275 175.122 174.900 -0.089 0.000 0.977 379 G CA 0.478 45.473 45.100 -0.176 0.000 0.652 379 G HN 0.891 nan 8.290 nan 0.000 0.531 380 S N -1.026 114.616 115.700 -0.096 0.000 2.671 380 S HA 0.818 5.288 4.470 -0.000 0.000 0.272 380 S C 0.089 174.723 174.600 0.057 0.000 1.174 380 S CA 0.026 58.220 58.200 -0.010 0.000 1.004 380 S CB 1.784 64.981 63.200 -0.005 0.000 1.077 380 S HN 0.360 nan 8.310 nan 0.000 0.553 381 K N -0.772 119.672 120.400 0.075 0.000 2.281 381 K HA 0.824 5.144 4.320 -0.000 0.000 0.242 381 K C -1.502 175.167 176.600 0.116 0.000 0.971 381 K CA -0.561 55.789 56.287 0.104 0.000 0.834 381 K CB 1.487 34.032 32.500 0.076 0.000 1.181 381 K HN 0.462 nan 8.250 nan 0.000 0.435 382 L N 2.146 123.446 121.223 0.128 0.000 2.505 382 L HA 0.509 4.849 4.340 -0.000 0.000 0.259 382 L C -2.670 174.249 176.870 0.083 0.000 0.952 382 L CA -1.786 53.125 54.840 0.119 0.000 0.840 382 L CB 2.365 44.525 42.059 0.168 0.000 1.358 382 L HN 0.506 nan 8.230 nan 0.000 0.409 383 P HA 0.389 nan 4.420 nan 0.000 0.276 383 P C -1.528 175.775 177.300 0.004 0.000 1.244 383 P CA -0.450 62.677 63.100 0.044 0.000 0.801 383 P CB 1.687 33.422 31.700 0.058 0.000 1.006 384 L N 1.372 122.572 121.223 -0.037 0.000 2.470 384 L HA 0.689 5.028 4.340 -0.000 0.000 0.268 384 L C -0.505 176.185 176.870 -0.300 0.000 0.964 384 L CA -0.211 54.546 54.840 -0.138 0.000 0.839 384 L CB 1.869 43.841 42.059 -0.145 0.000 1.276 384 L HN 0.545 nan 8.230 nan 0.000 0.403 385 G N 5.923 114.516 108.800 -0.345 0.000 2.605 385 G HA2 0.550 4.509 3.960 -0.000 0.000 0.304 385 G HA3 0.550 4.509 3.960 -0.000 0.000 0.304 385 G C -0.798 173.855 174.900 -0.411 0.000 1.333 385 G CA -0.348 44.266 45.100 -0.811 0.000 0.973 385 G HN 0.540 nan 8.290 nan 0.000 0.507 386 I N 3.100 123.378 120.570 -0.487 0.000 2.291 386 I HA 0.219 4.388 4.170 -0.000 0.000 0.290 386 I C -0.612 175.515 176.117 0.016 0.000 1.050 386 I CA -0.598 60.590 61.300 -0.186 0.000 1.245 386 I CB 1.469 39.378 38.000 -0.152 0.000 1.405 386 I HN 0.180 nan 8.210 nan 0.000 0.478 387 L N 8.930 130.204 121.223 0.085 0.000 2.298 387 L HA 0.513 4.852 4.340 -0.000 0.000 0.284 387 L C -0.647 176.284 176.870 0.102 0.000 1.013 387 L CA -0.365 54.590 54.840 0.193 0.000 0.824 387 L CB 1.549 43.784 42.059 0.292 0.000 1.221 387 L HN 0.268 nan 8.230 nan 0.000 0.418 388 V N 4.528 124.516 119.914 0.124 0.000 2.326 388 V HA 0.420 4.540 4.120 -0.000 0.000 0.281 388 V C -0.718 175.438 176.094 0.103 0.000 1.015 388 V CA -0.762 61.596 62.300 0.098 0.000 0.823 388 V CB 1.228 33.116 31.823 0.108 0.000 1.009 388 V HN 0.616 nan 8.190 nan 0.000 0.436 389 D N 4.548 125.002 120.400 0.090 0.000 2.277 389 D HA 0.540 5.180 4.640 -0.000 0.000 0.249 389 D C -0.396 175.962 176.300 0.097 0.000 1.134 389 D CA 0.006 54.063 54.000 0.095 0.000 0.863 389 D CB 2.292 43.146 40.800 0.090 0.000 1.143 389 D HN 0.269 nan 8.370 nan 0.000 0.458 390 I N 2.507 123.137 120.570 0.099 0.000 2.441 390 I HA 0.227 4.397 4.170 -0.000 0.000 0.295 390 I C -0.866 175.334 176.117 0.139 0.000 0.994 390 I CA -0.890 60.469 61.300 0.099 0.000 1.144 390 I CB 1.392 39.429 38.000 0.062 0.000 1.314 390 I HN 0.207 nan 8.210 nan 0.000 0.445 391 Y N 5.438 125.762 120.300 0.039 0.000 2.376 391 Y HA 0.847 5.397 4.550 -0.000 0.000 0.340 391 Y C -0.315 175.609 175.900 0.040 0.000 0.965 391 Y CA -0.898 57.222 58.100 0.034 0.000 1.078 391 Y CB 1.845 40.321 38.460 0.027 0.000 1.193 391 Y HN 0.571 nan 8.280 nan 0.000 0.452 392 G N 5.329 113.490 108.800 -1.065 0.000 2.759 392 G HA2 0.247 4.207 3.960 -0.000 0.000 0.297 392 G HA3 0.247 4.207 3.960 -0.000 0.000 0.297 392 G C -0.375 174.057 174.900 -0.780 0.000 1.434 392 G CA -0.903 43.665 45.100 -0.885 0.000 0.980 392 G HN 0.595 nan 8.290 nan 0.000 0.531 393 R N 0.478 120.668 120.500 -0.517 0.000 2.113 393 R HA -0.104 4.236 4.340 -0.000 0.000 0.244 393 R C 1.637 177.872 176.300 -0.108 0.000 1.142 393 R CA 1.397 57.386 56.100 -0.186 0.000 0.953 393 R CB -0.043 30.222 30.300 -0.059 0.000 0.860 393 R HN 0.571 nan 8.270 nan 0.000 0.438 394 K N -0.328 120.022 120.400 -0.084 0.000 2.374 394 K HA 0.088 4.408 4.320 -0.000 0.000 0.196 394 K C 0.675 177.309 176.600 0.056 0.000 1.023 394 K CA -0.273 56.017 56.287 0.005 0.000 1.103 394 K CB 0.127 32.653 32.500 0.044 0.000 0.848 394 K HN -0.013 nan 8.250 nan 0.000 0.528 395 M N 2.121 121.709 119.600 -0.020 0.000 2.245 395 M HA 0.003 4.483 4.480 -0.000 0.000 0.344 395 M C -0.480 175.764 176.300 -0.094 0.000 1.170 395 M CA 0.845 56.163 55.300 0.031 0.000 1.135 395 M CB 0.531 33.107 32.600 -0.039 0.000 1.574 395 M HN 0.011 nan 8.290 nan 0.000 0.452 396 Q N 2.162 121.801 119.800 -0.268 0.000 2.496 396 Q HA 0.716 5.056 4.340 -0.000 0.000 0.286 396 Q C 0.318 176.127 176.000 -0.317 0.000 1.103 396 Q CA -0.349 55.183 55.803 -0.450 0.000 0.813 396 Q CB 1.702 29.891 28.738 -0.916 0.000 1.444 396 Q HN 0.862 nan 8.270 nan 0.000 0.443 397 A N 0.276 122.957 122.820 -0.232 0.000 2.016 397 A HA -0.122 4.197 4.320 -0.000 0.000 0.217 397 A C 0.972 178.489 177.584 -0.113 0.000 1.162 397 A CA 1.357 53.322 52.037 -0.119 0.000 0.662 397 A CB -0.205 18.750 19.000 -0.075 0.000 0.812 397 A HN 0.757 nan 8.150 nan 0.000 0.450 398 D N -0.507 119.761 120.400 -0.220 0.000 2.309 398 D HA -0.112 4.528 4.640 -0.000 0.000 0.212 398 D C 0.837 177.186 176.300 0.082 0.000 0.968 398 D CA 0.908 54.840 54.000 -0.115 0.000 0.882 398 D CB -0.234 40.459 40.800 -0.179 0.000 0.918 398 D HN 0.475 nan 8.370 nan 0.000 0.503 399 F N 0.964 120.872 119.950 -0.070 0.000 2.754 399 F HA 0.158 4.685 4.527 -0.000 0.000 0.297 399 F C 2.097 177.817 175.800 -0.132 0.000 1.122 399 F CA -0.468 57.460 58.000 -0.120 0.000 1.400 399 F CB -0.456 38.454 39.000 -0.150 0.000 1.117 399 F HN -0.061 nan 8.300 nan 0.000 0.587 400 E N 0.348 120.603 120.200 0.092 0.000 2.058 400 E HA -0.164 4.185 4.350 -0.000 0.000 0.194 400 E C 2.558 179.180 176.600 0.037 0.000 0.997 400 E CA 1.225 57.654 56.400 0.048 0.000 0.801 400 E CB -0.539 29.192 29.700 0.053 0.000 0.746 400 E HN 0.406 nan 8.360 nan 0.000 0.450 401 G N 0.593 109.423 108.800 0.050 0.000 2.448 401 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.219 401 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.219 401 G C 1.671 176.570 174.900 -0.001 0.000 1.127 401 G CA 0.634 45.759 45.100 0.041 0.000 0.766 401 G HN 0.114 nan 8.290 nan 0.000 0.552 402 V N 0.927 120.820 119.914 -0.035 0.000 2.379 402 V HA -0.048 4.072 4.120 -0.000 0.000 0.245 402 V C 2.846 178.855 176.094 -0.142 0.000 1.044 402 V CA 1.184 63.429 62.300 -0.091 0.000 1.036 402 V CB -0.343 31.389 31.823 -0.151 0.000 0.664 402 V HN 0.340 nan 8.190 nan 0.000 0.453 403 L N -0.186 120.897 121.223 -0.233 0.000 2.056 403 L HA -0.165 4.174 4.340 -0.000 0.000 0.207 403 L C 2.535 179.391 176.870 -0.022 0.000 1.078 403 L CA 1.897 56.615 54.840 -0.203 0.000 0.749 403 L CB -0.745 41.182 42.059 -0.219 0.000 0.901 403 L HN 0.405 nan 8.230 nan 0.000 0.433 404 E N 0.797 120.995 120.200 -0.003 0.000 2.085 404 E HA -0.292 4.058 4.350 -0.000 0.000 0.194 404 E C 2.249 178.843 176.600 -0.011 0.000 0.994 404 E CA 1.150 57.570 56.400 0.034 0.000 0.801 404 E CB 0.063 29.811 29.700 0.081 0.000 0.743 404 E HN 0.143 nan 8.360 nan 0.000 0.453 405 R N 0.825 121.305 120.500 -0.033 0.000 2.139 405 R HA -0.130 4.210 4.340 -0.000 0.000 0.243 405 R C 1.767 177.980 176.300 -0.145 0.000 1.145 405 R CA 1.491 57.552 56.100 -0.065 0.000 0.976 405 R CB -0.150 30.121 30.300 -0.049 0.000 0.866 405 R HN 0.100 nan 8.270 nan 0.000 0.449 406 R N 0.057 120.416 120.500 -0.235 0.000 2.240 406 R HA 0.114 4.454 4.340 -0.000 0.000 0.203 406 R C 2.196 178.007 176.300 -0.816 0.000 1.011 406 R CA 0.697 56.422 56.100 -0.625 0.000 1.007 406 R CB -0.395 29.419 30.300 -0.811 0.000 0.911 406 R HN 0.352 nan 8.270 nan 0.000 0.468 407 I N 0.611 120.982 120.570 -0.332 0.000 2.185 407 I HA -0.395 3.774 4.170 -0.000 0.000 0.246 407 I C 2.676 178.575 176.117 -0.363 0.000 1.088 407 I CA 1.646 62.852 61.300 -0.155 0.000 1.347 407 I CB -0.588 37.367 38.000 -0.076 0.000 1.041 407 I HN 0.319 nan 8.210 nan 0.000 0.415 408 H N 1.954 120.656 119.070 -0.612 0.000 2.257 408 H HA -0.248 4.308 4.556 -0.000 0.000 0.292 408 H C 1.832 176.959 175.328 -0.335 0.000 1.075 408 H CA 2.586 58.218 56.048 -0.694 0.000 1.212 408 H CB -0.179 29.373 29.762 -0.351 0.000 1.354 408 H HN 0.472 nan 8.280 nan 0.000 0.497 409 D N 0.053 120.271 120.400 -0.303 0.000 2.183 409 D HA -0.144 4.496 4.640 -0.000 0.000 0.203 409 D C 2.273 178.476 176.300 -0.161 0.000 0.969 409 D CA 0.426 54.290 54.000 -0.227 0.000 0.842 409 D CB -0.964 39.766 40.800 -0.117 0.000 0.957 409 D HN 0.274 nan 8.370 nan 0.000 0.484 410 F N 1.484 121.297 119.950 -0.229 0.000 2.091 410 F HA -0.102 4.424 4.527 -0.000 0.000 0.299 410 F C 2.555 178.400 175.800 0.076 0.000 1.103 410 F CA 0.154 58.083 58.000 -0.118 0.000 1.228 410 F CB -0.896 38.096 39.000 -0.014 0.000 0.984 410 F HN -0.026 nan 8.300 nan 0.000 0.477 411 I N -0.311 120.388 120.570 0.215 0.000 2.286 411 I HA -0.264 3.905 4.170 -0.000 0.000 0.245 411 I C 1.987 178.223 176.117 0.199 0.000 1.104 411 I CA 0.904 62.357 61.300 0.256 0.000 1.397 411 I CB -0.510 37.602 38.000 0.186 0.000 1.072 411 I HN 0.080 nan 8.210 nan 0.000 0.417 412 N N 0.351 119.084 118.700 0.056 0.000 2.430 412 N HA -0.208 4.532 4.740 -0.000 0.000 0.186 412 N C 1.603 177.224 175.510 0.184 0.000 1.032 412 N CA 1.239 54.332 53.050 0.071 0.000 0.893 412 N CB -0.238 38.198 38.487 -0.084 0.000 0.957 412 N HN 0.362 nan 8.380 nan 0.000 0.442 413 Y N 0.739 120.945 120.300 -0.157 0.000 2.421 413 Y HA 0.084 4.633 4.550 -0.000 0.000 0.292 413 Y C 1.805 177.418 175.900 -0.479 0.000 1.136 413 Y CA -0.149 57.665 58.100 -0.477 0.000 1.255 413 Y CB -0.658 37.130 38.460 -1.121 0.000 0.991 413 Y HN -0.130 nan 8.280 nan 0.000 0.552 414 G N 1.000 109.832 108.800 0.053 0.000 2.358 414 G HA2 0.130 4.089 3.960 -0.000 0.000 0.273 414 G HA3 0.130 4.089 3.960 -0.000 0.000 0.273 414 G C -0.433 174.449 174.900 -0.030 0.000 1.215 414 G CA -0.510 44.708 45.100 0.196 0.000 0.910 414 G HN 0.246 nan 8.290 nan 0.000 0.467 415 E N 1.631 121.659 120.200 -0.287 0.000 2.351 415 E HA 0.367 4.717 4.350 -0.000 0.000 0.266 415 E C 1.340 177.824 176.600 -0.193 0.000 1.031 415 E CA 0.792 56.975 56.400 -0.361 0.000 0.911 415 E CB -0.020 29.185 29.700 -0.825 0.000 0.986 415 E HN 0.886 nan 8.360 nan 0.000 0.446 416 G N 4.000 112.738 108.800 -0.102 0.000 2.176 416 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.232 416 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.232 416 G C -0.068 174.758 174.900 -0.124 0.000 0.986 416 G CA 0.023 45.056 45.100 -0.111 0.000 0.643 416 G HN 0.477 nan 8.290 nan 0.000 0.522 417 L N -0.601 120.583 121.223 -0.066 0.000 2.322 417 L HA 0.756 5.096 4.340 -0.000 0.000 0.281 417 L C -0.328 176.649 176.870 0.178 0.000 1.014 417 L CA -1.119 53.725 54.840 0.006 0.000 0.815 417 L CB 1.522 43.583 42.059 0.003 0.000 1.247 417 L HN 0.204 nan 8.230 nan 0.000 0.421 418 W N 4.337 125.641 121.300 0.007 0.000 2.785 418 W HA 0.486 5.146 4.660 -0.000 0.000 0.333 418 W C -1.102 175.441 176.519 0.040 0.000 1.062 418 W CA -0.337 57.001 57.345 -0.012 0.000 1.233 418 W CB 1.102 30.504 29.460 -0.097 0.000 1.413 418 W HN 0.453 nan 8.180 nan 0.000 0.489 419 H N 4.054 122.620 119.070 -0.841 0.000 2.865 419 H HA 0.573 5.129 4.556 -0.000 0.000 0.362 419 H C -1.597 173.137 175.328 -0.990 0.000 1.114 419 H CA -0.050 55.517 56.048 -0.802 0.000 1.208 419 H CB 2.504 32.058 29.762 -0.347 0.000 1.727 419 H HN 0.457 nan 8.280 nan 0.000 0.534 420 T N 2.273 116.150 114.554 -1.128 0.000 2.843 420 T HA 0.616 4.966 4.350 -0.000 0.000 0.302 420 T C -0.322 174.113 174.700 -0.442 0.000 1.232 420 T CA 0.711 62.516 62.100 -0.492 0.000 1.009 420 T CB 1.158 69.719 68.868 -0.511 0.000 1.254 420 T HN 1.188 nan 8.240 nan 0.000 0.504 421 G N 1.753 110.431 108.800 -0.203 0.000 2.587 421 G HA2 0.315 4.275 3.960 -0.000 0.000 0.212 421 G HA3 0.315 4.275 3.960 -0.000 0.000 0.212 421 G C -1.451 173.414 174.900 -0.058 0.000 1.327 421 G CA 0.420 45.439 45.100 -0.135 0.000 0.898 421 G HN 1.302 nan 8.290 nan 0.000 0.551 422 Q N -1.564 118.207 119.800 -0.048 0.000 2.633 422 Q HA 0.807 5.147 4.340 -0.000 0.000 0.289 422 Q C 0.593 176.569 176.000 -0.040 0.000 0.940 422 Q CA 0.049 55.846 55.803 -0.009 0.000 0.785 422 Q CB 1.020 29.730 28.738 -0.046 0.000 1.467 422 Q HN 1.324 nan 8.270 nan 0.000 0.401 423 R N 0.739 121.211 120.500 -0.048 0.000 3.793 423 R HA -0.352 3.988 4.340 -0.000 0.000 0.464 423 R C 0.091 176.458 176.300 0.112 0.000 0.241 423 R CA 2.349 58.346 56.100 -0.172 0.000 1.464 423 R CB -1.530 28.269 30.300 -0.834 0.000 0.954 423 R HN 1.086 nan 8.270 nan 0.000 0.583 424 N N 1.720 120.475 118.700 0.092 0.000 2.320 424 N HA 0.174 4.913 4.740 -0.000 0.000 0.237 424 N C 0.257 175.827 175.510 0.100 0.000 1.129 424 N CA -0.130 53.066 53.050 0.243 0.000 0.854 424 N CB 0.324 39.027 38.487 0.361 0.000 1.083 424 N HN 0.345 nan 8.380 nan 0.000 0.504 425 I N -0.425 120.140 120.570 -0.008 0.000 2.976 425 I HA 0.306 4.476 4.170 -0.000 0.000 0.328 425 I C -0.817 175.254 176.117 -0.077 0.000 1.396 425 I CA -0.901 60.341 61.300 -0.096 0.000 0.869 425 I CB -1.266 36.580 38.000 -0.256 0.000 2.156 425 I HN 0.056 nan 8.210 nan 0.000 0.595 426 N N 0.753 119.432 118.700 -0.034 0.000 2.413 426 N HA 0.420 5.160 4.740 -0.000 0.000 0.266 426 N C -1.082 174.414 175.510 -0.025 0.000 1.238 426 N CA -0.297 52.690 53.050 -0.105 0.000 0.972 426 N CB 1.160 39.589 38.487 -0.097 0.000 1.210 426 N HN 0.453 nan 8.380 nan 0.000 0.547 427 W N -0.030 121.037 121.300 -0.387 0.000 3.615 427 W HA 0.559 5.219 4.660 -0.000 0.000 0.319 427 W C -2.511 173.856 176.519 -0.254 0.000 1.172 427 W CA -1.069 56.157 57.345 -0.199 0.000 1.240 427 W CB 0.305 29.713 29.460 -0.087 0.000 1.313 427 W HN 0.465 nan 8.180 nan 0.000 0.487 428 L N 5.551 126.969 121.223 0.326 0.000 2.388 428 L HA 0.707 5.047 4.340 -0.000 0.000 0.264 428 L C -0.136 176.980 176.870 0.410 0.000 0.998 428 L CA -0.808 54.161 54.840 0.214 0.000 0.817 428 L CB 2.399 44.551 42.059 0.155 0.000 1.338 428 L HN 0.362 nan 8.230 nan 0.000 0.414 429 R N 0.661 121.430 120.500 0.450 0.000 2.673 429 R HA 0.847 5.187 4.340 -0.000 0.000 0.281 429 R C -1.688 174.757 176.300 0.243 0.000 0.991 429 R CA -0.838 55.450 56.100 0.313 0.000 0.896 429 R CB 2.669 33.060 30.300 0.152 0.000 1.201 429 R HN 0.317 nan 8.270 nan 0.000 0.457 430 V N 1.800 121.825 119.914 0.186 0.000 2.555 430 V HA 0.335 4.455 4.120 -0.000 0.000 0.302 430 V C 0.245 176.371 176.094 0.053 0.000 1.038 430 V CA -0.786 61.538 62.300 0.040 0.000 0.887 430 V CB 1.761 33.592 31.823 0.013 0.000 0.991 430 V HN 0.943 nan 8.190 nan 0.000 0.434 431 S N 3.745 119.429 115.700 -0.028 0.000 2.603 431 S HA 0.286 4.756 4.470 -0.000 0.000 0.268 431 S C 0.908 175.525 174.600 0.029 0.000 1.317 431 S CA -0.348 57.854 58.200 0.003 0.000 1.012 431 S CB 0.884 64.062 63.200 -0.035 0.000 0.926 431 S HN 0.679 nan 8.310 nan 0.000 0.539 432 K N 0.816 121.267 120.400 0.085 0.000 2.063 432 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 432 K C 1.414 178.013 176.600 -0.003 0.000 1.048 432 K CA 1.874 58.228 56.287 0.111 0.000 0.928 432 K CB -0.296 32.287 32.500 0.137 0.000 0.713 432 K HN 0.621 nan 8.250 nan 0.000 0.442 433 D N 0.635 121.024 120.400 -0.017 0.000 2.123 433 D HA -0.158 4.482 4.640 -0.000 0.000 0.196 433 D C 1.855 178.113 176.300 -0.071 0.000 0.992 433 D CA 1.404 55.379 54.000 -0.041 0.000 0.833 433 D CB -0.206 40.571 40.800 -0.038 0.000 0.954 433 D HN 0.223 nan 8.370 nan 0.000 0.455 434 A N 0.617 123.379 122.820 -0.097 0.000 1.902 434 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 434 A C 2.576 180.114 177.584 -0.077 0.000 1.181 434 A CA 1.341 53.308 52.037 -0.117 0.000 0.623 434 A CB -0.769 18.086 19.000 -0.242 0.000 0.818 434 A HN 0.151 nan 8.150 nan 0.000 0.443 435 V N -0.156 119.667 119.914 -0.151 0.000 2.295 435 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 435 V C 3.061 179.043 176.094 -0.187 0.000 1.049 435 V CA 1.978 64.127 62.300 -0.252 0.000 1.024 435 V CB -1.249 30.159 31.823 -0.693 0.000 0.648 435 V HN 0.617 nan 8.190 nan 0.000 0.447 436 A N -0.600 122.137 122.820 -0.138 0.000 1.972 436 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 436 A C 2.279 179.823 177.584 -0.067 0.000 1.169 436 A CA 2.002 53.988 52.037 -0.086 0.000 0.635 436 A CB -0.439 18.531 19.000 -0.050 0.000 0.810 436 A HN 0.539 nan 8.150 nan 0.000 0.446 437 K N -2.152 118.213 120.400 -0.059 0.000 2.217 437 K HA 0.090 4.409 4.320 -0.000 0.000 0.202 437 K C 1.199 177.773 176.600 -0.044 0.000 1.051 437 K CA 0.849 57.109 56.287 -0.045 0.000 0.952 437 K CB -0.050 32.425 32.500 -0.041 0.000 0.736 437 K HN 0.645 nan 8.250 nan 0.000 0.453 438 G N 0.058 108.828 108.800 -0.050 0.000 2.370 438 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.174 438 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.174 438 G C -0.170 174.688 174.900 -0.070 0.000 1.002 438 G CA -0.602 44.458 45.100 -0.067 0.000 0.730 438 G HN 0.205 nan 8.290 nan 0.000 0.497 439 F N 4.293 124.134 119.950 -0.182 0.000 2.623 439 F HA 0.485 5.012 4.527 -0.000 0.000 0.383 439 F C 1.055 176.695 175.800 -0.266 0.000 1.077 439 F CA 0.363 58.239 58.000 -0.206 0.000 1.268 439 F CB 0.523 39.398 39.000 -0.207 0.000 1.053 439 F HN 0.418 nan 8.300 nan 0.000 0.571 440 R N 4.334 124.186 120.500 -1.079 0.000 2.855 440 R HA 0.381 4.721 4.340 -0.000 0.000 0.266 440 R C 0.093 175.653 176.300 -1.234 0.000 1.034 440 R CA -0.893 54.597 56.100 -1.018 0.000 0.944 440 R CB 0.341 30.321 30.300 -0.534 0.000 1.219 440 R HN 0.439 nan 8.270 nan 0.000 0.474 441 F N 1.232 120.823 119.950 -0.599 0.000 2.192 441 F HA -0.128 4.398 4.527 -0.000 0.000 0.301 441 F C 2.447 178.095 175.800 -0.254 0.000 1.079 441 F CA 1.339 59.139 58.000 -0.335 0.000 1.303 441 F CB -0.662 38.334 39.000 -0.006 0.000 1.024 441 F HN 0.665 nan 8.300 nan 0.000 0.494 442 K N 0.764 121.106 120.400 -0.096 0.000 2.144 442 K HA -0.286 4.034 4.320 -0.000 0.000 0.209 442 K C 1.548 178.079 176.600 -0.115 0.000 1.047 442 K CA 2.154 58.381 56.287 -0.100 0.000 0.927 442 K CB -0.417 31.995 32.500 -0.147 0.000 0.716 442 K HN 0.412 nan 8.250 nan 0.000 0.454 443 N N -1.066 117.467 118.700 -0.277 0.000 2.331 443 N HA -0.118 4.622 4.740 -0.000 0.000 0.180 443 N C 1.333 176.864 175.510 0.035 0.000 1.019 443 N CA 0.586 53.520 53.050 -0.193 0.000 0.881 443 N CB -0.069 38.220 38.487 -0.331 0.000 0.972 443 N HN 0.147 nan 8.380 nan 0.000 0.435 444 Y N 1.301 121.665 120.300 0.106 0.000 2.128 444 Y HA -0.116 4.434 4.550 -0.000 0.000 0.284 444 Y C 2.613 178.552 175.900 0.065 0.000 1.154 444 Y CA 1.208 59.414 58.100 0.177 0.000 1.149 444 Y CB -1.063 37.511 38.460 0.192 0.000 0.976 444 Y HN 0.050 nan 8.280 nan 0.000 0.505 445 G N -0.599 108.309 108.800 0.181 0.000 2.421 445 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.216 445 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.216 445 G C 1.542 176.454 174.900 0.021 0.000 1.171 445 G CA 1.055 46.197 45.100 0.069 0.000 0.775 445 G HN 0.428 nan 8.290 nan 0.000 0.543 446 E N 0.008 120.201 120.200 -0.012 0.000 2.058 446 E HA -0.098 4.251 4.350 -0.000 0.000 0.194 446 E C 2.489 179.026 176.600 -0.104 0.000 0.997 446 E CA 0.751 57.111 56.400 -0.067 0.000 0.801 446 E CB -0.169 29.474 29.700 -0.094 0.000 0.746 446 E HN 0.488 nan 8.360 nan 0.000 0.450 447 I N 0.548 121.069 120.570 -0.080 0.000 2.127 447 I HA -0.287 3.883 4.170 -0.000 0.000 0.241 447 I C 2.129 178.167 176.117 -0.132 0.000 1.075 447 I CA 0.720 61.930 61.300 -0.149 0.000 1.334 447 I CB -0.161 37.856 38.000 0.029 0.000 1.040 447 I HN 0.131 nan 8.210 nan 0.000 0.405 448 L N 0.058 121.277 121.223 -0.006 0.000 1.989 448 L HA -0.198 4.142 4.340 -0.000 0.000 0.211 448 L C 2.525 179.360 176.870 -0.059 0.000 1.071 448 L CA 1.657 56.500 54.840 0.006 0.000 0.749 448 L CB -1.208 40.913 42.059 0.102 0.000 0.890 448 L HN 0.066 nan 8.230 nan 0.000 0.431 449 V N -0.170 119.719 119.914 -0.042 0.000 2.233 449 V HA -0.352 3.768 4.120 -0.000 0.000 0.247 449 V C 2.737 178.778 176.094 -0.088 0.000 1.050 449 V CA 1.824 64.099 62.300 -0.041 0.000 1.010 449 V CB -1.193 30.611 31.823 -0.032 0.000 0.637 449 V HN 0.528 nan 8.190 nan 0.000 0.444 450 A N -0.262 122.477 122.820 -0.134 0.000 1.869 450 A HA -0.285 4.035 4.320 -0.000 0.000 0.218 450 A C 2.264 179.714 177.584 -0.224 0.000 1.203 450 A CA 2.297 54.234 52.037 -0.167 0.000 0.638 450 A CB -0.554 18.320 19.000 -0.211 0.000 0.831 450 A HN 0.449 nan 8.150 nan 0.000 0.450 451 K N -1.135 119.031 120.400 -0.390 0.000 2.155 451 K HA 0.020 4.340 4.320 -0.000 0.000 0.203 451 K C 2.073 178.352 176.600 -0.535 0.000 1.052 451 K CA 0.948 56.822 56.287 -0.687 0.000 0.948 451 K CB -0.415 31.210 32.500 -1.459 0.000 0.728 451 K HN 0.463 nan 8.250 nan 0.000 0.448 452 M N 1.056 120.504 119.600 -0.253 0.000 2.086 452 M HA -0.134 4.346 4.480 -0.000 0.000 0.261 452 M C 1.927 178.305 176.300 0.131 0.000 1.067 452 M CA 1.603 56.981 55.300 0.132 0.000 1.116 452 M CB -0.727 31.975 32.600 0.169 0.000 1.348 452 M HN 0.063 nan 8.290 nan 0.000 0.407 453 K N -0.148 120.266 120.400 0.022 0.000 2.057 453 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 453 K C 2.042 178.638 176.600 -0.007 0.000 1.049 453 K CA 1.337 57.638 56.287 0.024 0.000 0.931 453 K CB -0.201 32.296 32.500 -0.005 0.000 0.714 453 K HN 0.393 nan 8.250 nan 0.000 0.440 454 E N 0.826 120.986 120.200 -0.068 0.000 2.047 454 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 454 E C 1.685 178.211 176.600 -0.123 0.000 0.987 454 E CA 1.023 57.371 56.400 -0.086 0.000 0.799 454 E CB 0.274 29.910 29.700 -0.105 0.000 0.752 454 E HN 0.182 nan 8.360 nan 0.000 0.449 455 E N -0.452 119.632 120.200 -0.194 0.000 2.216 455 E HA -0.072 4.278 4.350 -0.000 0.000 0.192 455 E C 0.133 176.335 176.600 -0.663 0.000 0.988 455 E CA 0.579 56.706 56.400 -0.454 0.000 0.834 455 E CB 0.100 29.438 29.700 -0.604 0.000 0.772 455 E HN 0.209 nan 8.360 nan 0.000 0.479 456 F N 0.777 120.740 119.950 0.022 0.000 2.530 456 F HA 0.247 4.773 4.527 -0.000 0.000 0.318 456 F C -1.595 174.190 175.800 -0.025 0.000 1.356 456 F CA -2.148 55.846 58.000 -0.010 0.000 1.135 456 F CB 1.204 40.203 39.000 -0.002 0.000 1.315 456 F HN -0.097 nan 8.300 nan 0.000 0.549 457 P HA -0.106 nan 4.420 nan 0.000 0.221 457 P C 1.325 178.645 177.300 0.032 0.000 1.150 457 P CA 1.153 64.274 63.100 0.034 0.000 0.800 457 P CB 0.408 32.107 31.700 -0.002 0.000 0.787 458 A N -1.080 121.761 122.820 0.034 0.000 2.178 458 A HA 0.075 4.395 4.320 -0.000 0.000 0.211 458 A C 1.973 179.566 177.584 0.015 0.000 1.157 458 A CA 0.669 52.714 52.037 0.013 0.000 0.780 458 A CB -0.621 18.376 19.000 -0.005 0.000 0.828 458 A HN 0.039 nan 8.150 nan 0.000 0.476 459 I N -0.978 119.616 120.570 0.040 0.000 3.616 459 I HA 0.121 4.291 4.170 -0.000 0.000 0.296 459 I C 0.050 176.167 176.117 -0.000 0.000 1.226 459 I CA 0.768 62.086 61.300 0.030 0.000 1.394 459 I CB 0.460 38.463 38.000 0.006 0.000 1.171 459 I HN -0.044 nan 8.210 nan 0.000 0.442 460 V N 2.833 122.767 119.914 0.035 0.000 2.313 460 V HA 0.263 4.382 4.120 -0.000 0.000 0.278 460 V C 0.604 176.700 176.094 0.004 0.000 1.017 460 V CA -0.477 61.835 62.300 0.021 0.000 0.823 460 V CB 1.610 33.491 31.823 0.097 0.000 1.010 460 V HN 0.106 nan 8.190 nan 0.000 0.443 461 D N 3.218 123.586 120.400 -0.053 0.000 2.144 461 D HA 0.096 4.736 4.640 -0.000 0.000 0.207 461 D C 0.853 177.203 176.300 0.083 0.000 0.970 461 D CA 1.095 55.099 54.000 0.007 0.000 0.853 461 D CB 0.408 41.199 40.800 -0.015 0.000 1.007 461 D HN 0.439 nan 8.370 nan 0.000 0.469 462 R N 0.007 120.586 120.500 0.131 0.000 2.628 462 R HA 0.603 4.943 4.340 -0.000 0.000 0.288 462 R C -1.218 175.156 176.300 0.123 0.000 0.980 462 R CA -0.608 55.584 56.100 0.153 0.000 0.891 462 R CB 3.091 33.528 30.300 0.229 0.000 1.188 462 R HN -0.200 nan 8.270 nan 0.000 0.450 463 V N 2.021 121.985 119.914 0.083 0.000 2.604 463 V HA 0.429 4.549 4.120 -0.000 0.000 0.305 463 V C -0.583 175.540 176.094 0.049 0.000 1.043 463 V CA -0.871 61.470 62.300 0.068 0.000 0.888 463 V CB 1.835 33.689 31.823 0.052 0.000 0.995 463 V HN 0.723 nan 8.190 nan 0.000 0.429 464 Q N 2.733 122.562 119.800 0.048 0.000 2.323 464 Q HA 0.769 5.109 4.340 -0.000 0.000 0.271 464 Q C -2.083 173.928 176.000 0.018 0.000 1.048 464 Q CA -0.442 55.376 55.803 0.025 0.000 0.792 464 Q CB 2.486 31.240 28.738 0.027 0.000 1.280 464 Q HN 0.604 nan 8.270 nan 0.000 0.441 465 V N 2.659 122.567 119.914 -0.010 0.000 2.604 465 V HA 0.627 4.747 4.120 -0.000 0.000 0.305 465 V C -0.690 175.347 176.094 -0.095 0.000 1.043 465 V CA -0.573 61.712 62.300 -0.025 0.000 0.888 465 V CB 2.210 34.031 31.823 -0.002 0.000 0.995 465 V HN 0.896 nan 8.190 nan 0.000 0.429 466 T N 5.521 119.977 114.554 -0.163 0.000 2.841 466 T HA 0.572 4.922 4.350 -0.000 0.000 0.285 466 T C -0.646 173.778 174.700 -0.460 0.000 0.991 466 T CA -0.321 61.545 62.100 -0.390 0.000 0.966 466 T CB 1.196 69.706 68.868 -0.596 0.000 0.962 466 T HN 0.311 nan 8.240 nan 0.000 0.438 467 I N 3.955 124.264 120.570 -0.436 0.000 2.330 467 I HA 0.380 4.550 4.170 -0.000 0.000 0.286 467 I C -0.707 175.181 176.117 -0.382 0.000 1.025 467 I CA -0.954 60.156 61.300 -0.317 0.000 1.197 467 I CB 0.095 38.011 38.000 -0.140 0.000 1.358 467 I HN 0.569 nan 8.210 nan 0.000 0.467 468 F N 4.403 124.241 119.950 -0.186 0.000 2.405 468 F HA 0.316 4.843 4.527 -0.000 0.000 0.355 468 F C 1.481 177.198 175.800 -0.138 0.000 1.121 468 F CA -0.323 57.597 58.000 -0.133 0.000 1.112 468 F CB 1.514 40.444 39.000 -0.117 0.000 1.126 468 F HN 0.512 nan 8.300 nan 0.000 0.481 469 T N -2.523 112.089 114.554 0.096 0.000 2.975 469 T HA 0.095 4.445 4.350 -0.000 0.000 0.261 469 T C 0.067 174.834 174.700 0.111 0.000 0.984 469 T CA -0.340 61.792 62.100 0.054 0.000 0.911 469 T CB -0.367 68.519 68.868 0.029 0.000 1.127 469 T HN 0.406 nan 8.240 nan 0.000 0.514 470 D N 1.766 122.255 120.400 0.149 0.000 2.417 470 D HA 0.124 4.763 4.640 -0.000 0.000 0.250 470 D C 1.372 177.742 176.300 0.116 0.000 1.166 470 D CA 0.014 54.094 54.000 0.134 0.000 0.881 470 D CB 1.086 41.977 40.800 0.152 0.000 1.164 470 D HN 0.141 nan 8.370 nan 0.000 0.467 471 E N 3.628 123.883 120.200 0.091 0.000 2.065 471 E HA -0.277 4.073 4.350 -0.000 0.000 0.201 471 E C 1.800 178.442 176.600 0.070 0.000 1.016 471 E CA 2.125 58.570 56.400 0.075 0.000 0.818 471 E CB -0.383 29.353 29.700 0.061 0.000 0.749 471 E HN 0.606 nan 8.360 nan 0.000 0.453 472 A N 0.779 123.640 122.820 0.068 0.000 1.865 472 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 472 A C 2.060 179.680 177.584 0.060 0.000 1.191 472 A CA 2.038 54.108 52.037 0.056 0.000 0.623 472 A CB -0.559 18.473 19.000 0.054 0.000 0.826 472 A HN 0.120 nan 8.150 nan 0.000 0.444 473 K N -0.188 120.266 120.400 0.091 0.000 2.103 473 K HA -0.080 4.240 4.320 -0.000 0.000 0.207 473 K C 1.991 178.580 176.600 -0.017 0.000 1.048 473 K CA 1.340 57.669 56.287 0.072 0.000 0.930 473 K CB -0.948 31.657 32.500 0.176 0.000 0.716 473 K HN 0.379 nan 8.250 nan 0.000 0.444 474 V N 1.825 121.770 119.914 0.051 0.000 2.343 474 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 474 V C 2.575 178.759 176.094 0.149 0.000 1.051 474 V CA 1.715 64.089 62.300 0.124 0.000 1.036 474 V CB -0.437 31.462 31.823 0.126 0.000 0.654 474 V HN 0.360 nan 8.190 nan 0.000 0.451 475 K N 0.137 120.581 120.400 0.073 0.000 2.026 475 K HA -0.259 4.061 4.320 -0.000 0.000 0.208 475 K C 2.286 178.867 176.600 -0.031 0.000 1.048 475 K CA 1.998 58.304 56.287 0.031 0.000 0.929 475 K CB -0.136 32.374 32.500 0.016 0.000 0.713 475 K HN 0.648 nan 8.250 nan 0.000 0.439 476 E N -0.503 119.666 120.200 -0.052 0.000 2.038 476 E HA -0.236 4.114 4.350 -0.000 0.000 0.195 476 E C 1.698 178.127 176.600 -0.285 0.000 1.000 476 E CA 1.506 57.808 56.400 -0.164 0.000 0.803 476 E CB -0.233 29.367 29.700 -0.166 0.000 0.750 476 E HN 0.411 nan 8.360 nan 0.000 0.448 477 Y N -0.160 119.986 120.300 -0.258 0.000 2.457 477 Y HA -0.028 4.521 4.550 -0.000 0.000 0.292 477 Y C 2.367 177.904 175.900 -0.606 0.000 1.125 477 Y CA 0.666 58.560 58.100 -0.344 0.000 1.254 477 Y CB 0.028 38.263 38.460 -0.376 0.000 1.012 477 Y HN 0.140 nan 8.280 nan 0.000 0.555 478 M N -0.020 119.359 119.600 -0.369 0.000 2.108 478 M HA -0.289 4.191 4.480 -0.000 0.000 0.257 478 M C 1.831 177.855 176.300 -0.460 0.000 1.071 478 M CA 1.789 56.777 55.300 -0.520 0.000 1.093 478 M CB -0.536 31.990 32.600 -0.123 0.000 1.345 478 M HN 0.274 nan 8.290 nan 0.000 0.403 479 E N -0.308 119.698 120.200 -0.323 0.000 2.072 479 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 479 E C 2.204 178.612 176.600 -0.320 0.000 0.985 479 E CA 1.003 57.239 56.400 -0.273 0.000 0.801 479 E CB -0.724 28.849 29.700 -0.212 0.000 0.750 479 E HN 0.361 nan 8.360 nan 0.000 0.452 480 V N 1.848 121.547 119.914 -0.358 0.000 2.282 480 V HA -0.304 3.815 4.120 -0.000 0.000 0.249 480 V C 2.441 178.314 176.094 -0.368 0.000 1.057 480 V CA 2.088 64.208 62.300 -0.300 0.000 1.032 480 V CB -1.033 30.657 31.823 -0.223 0.000 0.645 480 V HN 0.263 nan 8.190 nan 0.000 0.447 481 A N -0.305 122.169 122.820 -0.577 0.000 1.873 481 A HA -0.166 4.154 4.320 -0.000 0.000 0.215 481 A C 2.362 179.285 177.584 -1.102 0.000 1.186 481 A CA 1.376 52.891 52.037 -0.870 0.000 0.616 481 A CB -0.505 17.842 19.000 -1.089 0.000 0.823 481 A HN 0.370 nan 8.150 nan 0.000 0.442 482 R N -0.129 119.965 120.500 -0.677 0.000 2.119 482 R HA -0.169 4.170 4.340 -0.000 0.000 0.246 482 R C 2.075 178.241 176.300 -0.223 0.000 1.146 482 R CA 1.586 57.506 56.100 -0.300 0.000 0.962 482 R CB -0.787 29.433 30.300 -0.133 0.000 0.863 482 R HN 0.699 nan 8.270 nan 0.000 0.442 483 E N 0.735 120.790 120.200 -0.243 0.000 2.031 483 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 483 E C 1.862 178.383 176.600 -0.132 0.000 0.994 483 E CA 1.064 57.373 56.400 -0.152 0.000 0.800 483 E CB 0.126 29.736 29.700 -0.149 0.000 0.752 483 E HN 0.135 nan 8.360 nan 0.000 0.447 484 K N 0.166 120.443 120.400 -0.206 0.000 2.032 484 K HA -0.178 4.142 4.320 -0.000 0.000 0.209 484 K C 2.246 178.847 176.600 0.001 0.000 1.048 484 K CA 1.211 57.424 56.287 -0.124 0.000 0.927 484 K CB -0.693 31.710 32.500 -0.161 0.000 0.712 484 K HN 0.230 nan 8.250 nan 0.000 0.441 485 Y N 1.423 121.718 120.300 -0.008 0.000 2.114 485 Y HA -0.256 4.294 4.550 -0.000 0.000 0.282 485 Y C 2.503 178.404 175.900 0.002 0.000 1.165 485 Y CA 1.331 59.435 58.100 0.008 0.000 1.148 485 Y CB -1.062 37.405 38.460 0.012 0.000 0.972 485 Y HN 0.068 nan 8.280 nan 0.000 0.504 486 K N 1.021 121.505 120.400 0.139 0.000 2.063 486 K HA -0.235 4.085 4.320 -0.000 0.000 0.208 486 K C 1.974 178.603 176.600 0.050 0.000 1.048 486 K CA 1.931 58.258 56.287 0.067 0.000 0.928 486 K CB -0.366 32.146 32.500 0.020 0.000 0.713 486 K HN 0.581 nan 8.250 nan 0.000 0.442 487 E N -0.272 119.950 120.200 0.038 0.000 2.274 487 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 487 E C 1.874 178.501 176.600 0.044 0.000 0.996 487 E CA 0.701 57.117 56.400 0.027 0.000 0.840 487 E CB -0.053 29.650 29.700 0.006 0.000 0.772 487 E HN 0.257 nan 8.360 nan 0.000 0.491 488 R N 0.512 121.056 120.500 0.072 0.000 2.062 488 R HA -0.058 4.282 4.340 -0.000 0.000 0.226 488 R C 1.787 178.132 176.300 0.076 0.000 1.125 488 R CA 1.545 57.693 56.100 0.080 0.000 0.966 488 R CB -0.026 30.340 30.300 0.110 0.000 0.861 488 R HN 0.189 nan 8.270 nan 0.000 0.433 489 D N 0.609 121.055 120.400 0.076 0.000 2.221 489 D HA -0.144 4.496 4.640 -0.000 0.000 0.204 489 D C 1.221 177.551 176.300 0.050 0.000 0.982 489 D CA 1.141 55.178 54.000 0.062 0.000 0.857 489 D CB -0.228 40.603 40.800 0.051 0.000 0.934 489 D HN 0.140 nan 8.370 nan 0.000 0.475 490 D N 0.290 120.716 120.400 0.043 0.000 2.097 490 D HA -0.068 4.572 4.640 -0.000 0.000 0.197 490 D C 2.021 178.345 176.300 0.041 0.000 0.984 490 D CA 0.587 54.607 54.000 0.033 0.000 0.826 490 D CB -0.157 40.657 40.800 0.023 0.000 0.973 490 D HN 0.164 nan 8.370 nan 0.000 0.460 491 R N -0.242 120.288 120.500 0.050 0.000 2.211 491 R HA -0.066 4.274 4.340 -0.000 0.000 0.240 491 R C 1.839 178.188 176.300 0.083 0.000 1.144 491 R CA 0.692 56.830 56.100 0.064 0.000 0.992 491 R CB -0.052 30.290 30.300 0.070 0.000 0.869 491 R HN 0.190 nan 8.270 nan 0.000 0.462 492 M N -0.464 119.185 119.600 0.082 0.000 2.506 492 M HA -0.017 4.463 4.480 -0.000 0.000 0.260 492 M C 1.735 178.065 176.300 0.050 0.000 1.104 492 M CA 0.918 56.271 55.300 0.088 0.000 1.112 492 M CB -0.400 32.257 32.600 0.094 0.000 1.401 492 M HN 0.030 nan 8.290 nan 0.000 0.473 493 R N -0.063 120.460 120.500 0.038 0.000 2.115 493 R HA -0.172 4.167 4.340 -0.000 0.000 0.239 493 R C 2.187 178.492 176.300 0.009 0.000 1.133 493 R CA 1.950 58.062 56.100 0.020 0.000 0.935 493 R CB -0.935 29.375 30.300 0.016 0.000 0.853 493 R HN 0.495 nan 8.270 nan 0.000 0.433 494 G N 0.376 109.182 108.800 0.010 0.000 2.470 494 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.220 494 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.220 494 G C 0.372 175.256 174.900 -0.027 0.000 1.121 494 G CA 0.266 45.364 45.100 -0.004 0.000 0.766 494 G HN 0.090 nan 8.290 nan 0.000 0.553 495 L N 1.933 123.131 121.223 -0.041 0.000 2.290 495 L HA 0.444 4.784 4.340 -0.000 0.000 0.284 495 L C 0.558 177.358 176.870 -0.118 0.000 1.078 495 L CA -0.586 54.184 54.840 -0.116 0.000 0.815 495 L CB 1.495 43.449 42.059 -0.176 0.000 1.162 495 L HN 0.082 nan 8.230 nan 0.000 0.435 496 T N -2.780 111.700 114.554 -0.123 0.000 2.930 496 T HA 0.298 4.648 4.350 -0.000 0.000 0.290 496 T C 0.490 175.143 174.700 -0.078 0.000 1.052 496 T CA -0.811 61.244 62.100 -0.076 0.000 1.017 496 T CB 1.935 70.787 68.868 -0.028 0.000 1.137 496 T HN 0.427 nan 8.240 nan 0.000 0.511 497 D N 0.593 121.006 120.400 0.021 0.000 2.149 497 D HA -0.055 4.585 4.640 -0.000 0.000 0.198 497 D C 1.763 178.154 176.300 0.152 0.000 0.990 497 D CA 1.336 55.428 54.000 0.153 0.000 0.839 497 D CB -0.085 40.898 40.800 0.305 0.000 0.948 497 D HN 0.699 nan 8.370 nan 0.000 0.460 498 E N -0.620 119.647 120.200 0.112 0.000 2.204 498 E HA -0.074 4.276 4.350 -0.000 0.000 0.194 498 E C 1.874 178.491 176.600 0.029 0.000 0.989 498 E CA 1.296 57.755 56.400 0.099 0.000 0.824 498 E CB -0.285 29.462 29.700 0.078 0.000 0.756 498 E HN 0.401 nan 8.360 nan 0.000 0.477 499 T N -2.377 112.168 114.554 -0.016 0.000 3.105 499 T HA 0.226 4.576 4.350 -0.000 0.000 0.253 499 T C 0.516 175.166 174.700 -0.084 0.000 1.047 499 T CA -0.056 62.018 62.100 -0.042 0.000 0.944 499 T CB -0.387 68.456 68.868 -0.042 0.000 1.016 499 T HN -0.011 nan 8.240 nan 0.000 0.544 500 V N -0.278 119.561 119.914 -0.125 0.000 2.769 500 V HA 0.721 4.841 4.120 -0.000 0.000 0.312 500 V C 0.161 176.163 176.094 -0.153 0.000 1.058 500 V CA -0.785 61.425 62.300 -0.149 0.000 0.952 500 V CB 1.974 33.598 31.823 -0.330 0.000 1.019 500 V HN 0.243 nan 8.190 nan 0.000 0.445 501 D N 0.286 120.614 120.400 -0.120 0.000 2.398 501 D HA 0.185 4.825 4.640 -0.000 0.000 0.210 501 D C 0.400 176.506 176.300 -0.324 0.000 1.094 501 D CA 0.052 53.923 54.000 -0.216 0.000 0.839 501 D CB 0.372 41.096 40.800 -0.126 0.000 0.963 501 D HN 0.617 nan 8.370 nan 0.000 0.506 502 T N 0.426 114.852 114.554 -0.213 0.000 2.881 502 T HA 0.484 4.834 4.350 -0.000 0.000 0.290 502 T C -0.855 173.809 174.700 -0.060 0.000 1.000 502 T CA -0.630 61.297 62.100 -0.287 0.000 0.978 502 T CB 1.281 70.021 68.868 -0.214 0.000 0.997 502 T HN -0.157 nan 8.240 nan 0.000 0.443 503 F N 1.204 120.975 119.950 -0.298 0.000 2.518 503 F HA 0.717 5.244 4.527 -0.000 0.000 0.338 503 F C -0.349 175.107 175.800 -0.574 0.000 1.065 503 F CA -1.926 55.974 58.000 -0.167 0.000 1.012 503 F CB 0.799 39.673 39.000 -0.210 0.000 1.297 503 F HN 0.475 nan 8.300 nan 0.000 0.489 504 Y N -0.792 119.591 120.300 0.138 0.000 2.477 504 Y HA 0.460 5.009 4.550 -0.000 0.000 0.347 504 Y C 0.046 175.936 175.900 -0.017 0.000 0.981 504 Y CA -1.083 56.993 58.100 -0.040 0.000 1.033 504 Y CB 2.051 40.431 38.460 -0.133 0.000 1.245 504 Y HN 0.523 nan 8.280 nan 0.000 0.455 505 S N 0.716 116.479 115.700 0.106 0.000 2.672 505 S HA 0.711 5.180 4.470 -0.000 0.000 0.276 505 S C -0.653 173.997 174.600 0.083 0.000 1.207 505 S CA -0.658 57.587 58.200 0.075 0.000 1.002 505 S CB 1.746 64.990 63.200 0.073 0.000 0.998 505 S HN 0.789 nan 8.310 nan 0.000 0.542 506 C N 1.279 120.605 119.300 0.045 0.000 2.686 506 C HA 0.731 5.190 4.460 -0.000 0.000 0.318 506 C C 0.557 175.563 174.990 0.027 0.000 1.160 506 C CA -0.073 58.974 59.018 0.049 0.000 1.396 506 C CB 0.744 28.517 27.740 0.055 0.000 1.924 506 C HN 1.144 nan 8.230 nan 0.000 0.471 507 V N 4.351 124.295 119.914 0.050 0.000 3.337 507 V HA 0.280 4.399 4.120 -0.000 0.000 0.307 507 V C 1.402 177.550 176.094 0.091 0.000 1.505 507 V CA 0.388 62.721 62.300 0.055 0.000 1.072 507 V CB -0.523 31.325 31.823 0.042 0.000 0.929 507 V HN 0.853 nan 8.190 nan 0.000 0.455 508 L N 0.232 121.509 121.223 0.090 0.000 2.151 508 L HA -0.234 4.105 4.340 -0.000 0.000 0.215 508 L C 2.042 178.989 176.870 0.129 0.000 1.084 508 L CA 2.377 57.273 54.840 0.092 0.000 0.764 508 L CB -0.173 41.928 42.059 0.070 0.000 0.891 508 L HN 0.576 nan 8.230 nan 0.000 0.435 509 C N -0.891 118.510 119.300 0.170 0.000 2.673 509 C HA 0.034 4.493 4.460 -0.000 0.000 0.274 509 C C 2.184 177.325 174.990 0.252 0.000 1.276 509 C CA -0.423 58.723 59.018 0.213 0.000 1.701 509 C CB -0.738 27.125 27.740 0.206 0.000 1.836 509 C HN 0.507 nan 8.230 nan 0.000 0.596 510 Q N 1.405 121.323 119.800 0.197 0.000 2.508 510 Q HA -0.129 4.210 4.340 -0.000 0.000 0.214 510 Q C 2.188 178.273 176.000 0.142 0.000 0.979 510 Q CA 1.575 57.479 55.803 0.168 0.000 0.911 510 Q CB -0.031 28.772 28.738 0.109 0.000 0.969 510 Q HN 0.881 nan 8.270 nan 0.000 0.504 511 S N -0.585 115.207 115.700 0.154 0.000 2.428 511 S HA -0.103 4.367 4.470 -0.000 0.000 0.230 511 S C 1.497 176.182 174.600 0.141 0.000 1.014 511 S CA 0.421 58.691 58.200 0.117 0.000 0.957 511 S CB -0.176 63.096 63.200 0.120 0.000 0.784 511 S HN 0.419 nan 8.310 nan 0.000 0.499 512 F N 2.507 122.496 119.950 0.065 0.000 2.274 512 F HA 0.577 5.104 4.527 -0.000 0.000 0.288 512 F C 0.905 176.741 175.800 0.061 0.000 1.069 512 F CA 0.188 58.223 58.000 0.060 0.000 1.343 512 F CB -0.040 39.005 39.000 0.074 0.000 1.089 512 F HN 0.258 nan 8.300 nan 0.000 0.517 513 A N 0.579 123.630 122.820 0.385 0.000 2.409 513 A HA 0.506 4.825 4.320 -0.000 0.000 0.300 513 A C -2.109 175.592 177.584 0.195 0.000 1.273 513 A CA -1.246 50.950 52.037 0.266 0.000 0.774 513 A CB 0.272 19.486 19.000 0.358 0.000 1.144 513 A HN 0.102 nan 8.150 nan 0.000 0.472 514 P HA -0.125 nan 4.420 nan 0.000 0.220 514 P C 0.625 177.969 177.300 0.073 0.000 1.144 514 P CA 1.351 64.495 63.100 0.073 0.000 0.800 514 P CB 0.291 32.007 31.700 0.028 0.000 0.772 515 N N -3.022 115.734 118.700 0.095 0.000 2.187 515 N HA 0.010 4.749 4.740 -0.000 0.000 0.212 515 N C 0.147 175.712 175.510 0.093 0.000 1.152 515 N CA -0.048 53.041 53.050 0.065 0.000 0.872 515 N CB -0.449 38.062 38.487 0.040 0.000 1.025 515 N HN 0.296 nan 8.380 nan 0.000 0.514 516 H N 0.695 119.811 119.070 0.077 0.000 2.683 516 H HA 0.392 4.947 4.556 -0.000 0.000 0.339 516 H C -0.720 174.654 175.328 0.075 0.000 1.081 516 H CA -0.000 56.100 56.048 0.087 0.000 1.432 516 H CB 0.663 30.499 29.762 0.123 0.000 1.462 516 H HN -0.304 nan 8.280 nan 0.000 0.557 517 V N 5.296 124.737 119.914 -0.789 0.000 2.623 517 V HA 0.184 4.304 4.120 -0.000 0.000 0.304 517 V C -0.259 175.438 176.094 -0.661 0.000 1.054 517 V CA -1.004 60.947 62.300 -0.581 0.000 0.882 517 V CB 1.429 33.138 31.823 -0.191 0.000 1.002 517 V HN 0.921 nan 8.190 nan 0.000 0.424 518 C N 5.863 124.931 119.300 -0.386 0.000 2.527 518 C HA 0.519 4.979 4.460 -0.000 0.000 0.396 518 C C 0.188 175.155 174.990 -0.039 0.000 1.289 518 C CA -0.531 58.444 59.018 -0.071 0.000 2.047 518 C CB -0.042 27.744 27.740 0.076 0.000 2.568 518 C HN 0.571 nan 8.230 nan 0.000 0.573 519 I N 4.495 125.047 120.570 -0.030 0.000 2.339 519 I HA 0.314 4.484 4.170 -0.000 0.000 0.290 519 I C -0.024 176.056 176.117 -0.061 0.000 0.994 519 I CA -0.175 61.105 61.300 -0.034 0.000 1.191 519 I CB 1.046 39.014 38.000 -0.053 0.000 1.343 519 I HN 0.288 nan 8.210 nan 0.000 0.458 520 V N 6.074 125.990 119.914 0.004 0.000 2.370 520 V HA 0.525 4.644 4.120 -0.000 0.000 0.279 520 V C 0.529 176.663 176.094 0.067 0.000 1.029 520 V CA -0.411 61.915 62.300 0.043 0.000 0.870 520 V CB 1.619 33.513 31.823 0.119 0.000 0.984 520 V HN 0.914 nan 8.190 nan 0.000 0.451 521 T N 2.400 116.910 114.554 -0.073 0.000 2.930 521 T HA 0.518 4.868 4.350 -0.000 0.000 0.290 521 T C -2.220 172.499 174.700 0.031 0.000 1.052 521 T CA -2.261 59.728 62.100 -0.186 0.000 1.017 521 T CB 2.380 70.760 68.868 -0.813 0.000 1.137 521 T HN 0.320 nan 8.240 nan 0.000 0.511 522 P HA -0.031 nan 4.420 nan 0.000 0.220 522 P C 0.729 178.039 177.300 0.017 0.000 1.144 522 P CA 1.093 64.127 63.100 -0.109 0.000 0.800 522 P CB 0.086 31.550 31.700 -0.394 0.000 0.772 523 E N -1.772 118.449 120.200 0.034 0.000 2.498 523 E HA 0.117 4.467 4.350 -0.000 0.000 0.203 523 E C 0.737 177.470 176.600 0.223 0.000 1.013 523 E CA -0.140 56.339 56.400 0.131 0.000 0.927 523 E CB 0.396 30.178 29.700 0.138 0.000 1.012 523 E HN 0.091 nan 8.360 nan 0.000 0.482 524 R N 1.794 122.348 120.500 0.091 0.000 2.472 524 R HA 0.205 4.545 4.340 -0.000 0.000 0.294 524 R C -0.788 175.492 176.300 -0.034 0.000 1.243 524 R CA -0.327 55.748 56.100 -0.042 0.000 1.023 524 R CB 1.316 31.462 30.300 -0.257 0.000 1.157 524 R HN -0.071 nan 8.270 nan 0.000 0.530 525 V N 3.731 123.672 119.914 0.045 0.000 3.032 525 V HA 0.208 4.327 4.120 -0.000 0.000 0.307 525 V C 0.915 177.019 176.094 0.016 0.000 1.097 525 V CA 0.931 63.268 62.300 0.062 0.000 1.191 525 V CB 0.714 32.596 31.823 0.099 0.000 0.964 525 V HN 0.896 nan 8.190 nan 0.000 0.494 526 G N 4.809 113.632 108.800 0.038 0.000 2.568 526 G HA2 0.013 3.973 3.960 -0.000 0.000 0.231 526 G HA3 0.013 3.973 3.960 -0.000 0.000 0.231 526 G C 0.895 175.828 174.900 0.056 0.000 1.261 526 G CA 0.205 45.331 45.100 0.044 0.000 0.855 526 G HN 1.365 nan 8.290 nan 0.000 0.576 527 L N 1.429 122.702 121.223 0.084 0.000 2.265 527 L HA -0.105 4.234 4.340 -0.000 0.000 0.215 527 L C 2.294 179.235 176.870 0.119 0.000 1.117 527 L CA 2.201 57.112 54.840 0.118 0.000 0.782 527 L CB -1.020 41.128 42.059 0.149 0.000 0.914 527 L HN 0.646 nan 8.230 nan 0.000 0.441 528 C N -0.793 118.540 119.300 0.054 0.000 2.522 528 C HA 0.438 4.898 4.460 -0.000 0.000 0.271 528 C C 1.989 176.976 174.990 -0.004 0.000 1.425 528 C CA -0.100 58.910 59.018 -0.014 0.000 1.751 528 C CB -1.490 26.193 27.740 -0.095 0.000 1.775 528 C HN 0.806 nan 8.230 nan 0.000 0.557 529 G N 0.501 109.323 108.800 0.037 0.000 2.166 529 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.260 529 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.260 529 G C 0.693 175.603 174.900 0.017 0.000 0.986 529 G CA 0.436 45.563 45.100 0.045 0.000 0.683 529 G HN 1.641 nan 8.290 nan 0.000 0.527 530 A N -1.079 121.739 122.820 -0.004 0.000 2.545 530 A HA 0.688 5.008 4.320 -0.000 0.000 0.263 530 A C 0.375 177.956 177.584 -0.004 0.000 1.202 530 A CA 0.763 52.790 52.037 -0.016 0.000 0.959 530 A CB 0.996 19.969 19.000 -0.045 0.000 1.124 530 A HN 0.973 nan 8.150 nan 0.000 0.543 531 V N 2.313 122.235 119.914 0.013 0.000 2.357 531 V HA 0.360 4.479 4.120 -0.000 0.000 0.281 531 V C 0.325 176.444 176.094 0.042 0.000 1.015 531 V CA -0.277 62.032 62.300 0.015 0.000 0.827 531 V CB 1.045 32.875 31.823 0.010 0.000 1.018 531 V HN 0.526 nan 8.190 nan 0.000 0.432 532 S N 3.019 118.751 115.700 0.053 0.000 2.669 532 S HA 0.253 4.723 4.470 -0.000 0.000 0.270 532 S C 0.692 175.369 174.600 0.129 0.000 1.225 532 S CA -0.368 57.897 58.200 0.109 0.000 0.991 532 S CB 1.029 64.302 63.200 0.123 0.000 0.987 532 S HN 0.761 nan 8.310 nan 0.000 0.552 533 W N 1.446 122.760 121.300 0.024 0.000 2.325 533 W HA -0.144 4.516 4.660 -0.000 0.000 0.299 533 W C 1.641 178.141 176.519 -0.032 0.000 1.215 533 W CA 1.444 58.814 57.345 0.043 0.000 1.244 533 W CB -0.424 29.099 29.460 0.106 0.000 1.140 533 W HN 0.699 nan 8.180 nan 0.000 0.523 534 L N 0.034 121.366 121.223 0.183 0.000 2.056 534 L HA -0.221 4.119 4.340 -0.000 0.000 0.207 534 L C 2.354 179.141 176.870 -0.139 0.000 1.078 534 L CA 1.651 56.495 54.840 0.007 0.000 0.749 534 L CB -0.858 41.294 42.059 0.155 0.000 0.901 534 L HN -0.117 nan 8.230 nan 0.000 0.433 535 D N 0.149 120.508 120.400 -0.068 0.000 2.104 535 D HA -0.211 4.429 4.640 -0.000 0.000 0.194 535 D C 2.159 178.347 176.300 -0.187 0.000 0.994 535 D CA 1.641 55.592 54.000 -0.081 0.000 0.830 535 D CB -0.034 40.748 40.800 -0.030 0.000 0.959 535 D HN 0.358 nan 8.370 nan 0.000 0.452 536 A N 1.038 123.682 122.820 -0.293 0.000 1.877 536 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 536 A C 2.113 179.241 177.584 -0.760 0.000 1.186 536 A CA 2.049 53.833 52.037 -0.423 0.000 0.620 536 A CB -0.535 18.235 19.000 -0.384 0.000 0.822 536 A HN 0.199 nan 8.150 nan 0.000 0.443 537 K N -0.199 119.474 120.400 -1.212 0.000 2.044 537 K HA -0.160 4.160 4.320 -0.000 0.000 0.210 537 K C 2.095 178.469 176.600 -0.377 0.000 1.049 537 K CA 1.656 57.283 56.287 -1.101 0.000 0.927 537 K CB -0.403 31.476 32.500 -1.035 0.000 0.713 537 K HN 0.355 nan 8.250 nan 0.000 0.443 538 A N 0.285 122.962 122.820 -0.239 0.000 1.902 538 A HA -0.181 4.138 4.320 -0.000 0.000 0.217 538 A C 2.212 179.724 177.584 -0.121 0.000 1.181 538 A CA 2.193 54.206 52.037 -0.040 0.000 0.623 538 A CB -1.006 18.047 19.000 0.089 0.000 0.818 538 A HN 0.511 nan 8.150 nan 0.000 0.443 539 S N -1.776 113.844 115.700 -0.133 0.000 2.368 539 S HA -0.222 4.248 4.470 -0.000 0.000 0.225 539 S C 1.955 176.539 174.600 -0.028 0.000 1.030 539 S CA 1.689 59.838 58.200 -0.085 0.000 0.999 539 S CB -0.607 62.571 63.200 -0.037 0.000 0.844 539 S HN 0.672 nan 8.310 nan 0.000 0.459 540 Y N 1.993 122.223 120.300 -0.116 0.000 2.181 540 Y HA -0.057 4.493 4.550 -0.000 0.000 0.288 540 Y C 2.123 178.075 175.900 0.086 0.000 1.146 540 Y CA 2.197 60.285 58.100 -0.019 0.000 1.164 540 Y CB -0.618 37.829 38.460 -0.022 0.000 0.982 540 Y HN 0.421 nan 8.280 nan 0.000 0.515 541 E N 0.143 120.292 120.200 -0.085 0.000 2.077 541 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 541 E C 2.240 178.743 176.600 -0.161 0.000 0.989 541 E CA 1.688 58.040 56.400 -0.080 0.000 0.800 541 E CB -0.279 29.447 29.700 0.044 0.000 0.746 541 E HN 0.536 nan 8.360 nan 0.000 0.452 542 I N 0.780 121.204 120.570 -0.243 0.000 2.163 542 I HA -0.224 3.945 4.170 -0.000 0.000 0.243 542 I C 0.944 176.965 176.117 -0.161 0.000 1.085 542 I CA 0.783 61.906 61.300 -0.294 0.000 1.347 542 I CB -0.027 37.749 38.000 -0.374 0.000 1.044 542 I HN 0.055 nan 8.210 nan 0.000 0.408 543 N N -0.803 117.829 118.700 -0.114 0.000 2.594 543 N HA 0.141 4.880 4.740 -0.000 0.000 0.280 543 N C 0.270 175.758 175.510 -0.036 0.000 1.156 543 N CA -0.333 52.673 53.050 -0.074 0.000 0.831 543 N CB 0.551 39.025 38.487 -0.022 0.000 1.379 543 N HN 0.118 nan 8.380 nan 0.000 0.536 544 H N 1.768 120.669 119.070 -0.281 0.000 2.456 544 H HA -0.027 4.528 4.556 -0.000 0.000 0.296 544 H C 0.990 176.336 175.328 0.029 0.000 1.079 544 H CA 1.202 57.079 56.048 -0.284 0.000 1.322 544 H CB 0.643 30.273 29.762 -0.221 0.000 1.388 544 H HN 0.614 nan 8.280 nan 0.000 0.538 545 A N 1.179 124.078 122.820 0.132 0.000 2.307 545 A HA 0.210 4.530 4.320 -0.000 0.000 0.218 545 A C 1.506 179.144 177.584 0.090 0.000 1.228 545 A CA 0.327 52.428 52.037 0.106 0.000 0.857 545 A CB -0.172 18.864 19.000 0.061 0.000 0.897 545 A HN 0.322 nan 8.150 nan 0.000 0.495 546 G N 0.111 108.969 108.800 0.097 0.000 2.611 546 G HA2 0.366 4.326 3.960 -0.000 0.000 0.273 546 G HA3 0.366 4.326 3.960 -0.000 0.000 0.273 546 G C -0.889 174.074 174.900 0.105 0.000 1.305 546 G CA -0.443 44.706 45.100 0.082 0.000 1.010 546 G HN 0.134 nan 8.290 nan 0.000 0.509 547 P HA -0.039 nan 4.420 nan 0.000 0.230 547 P C -0.160 177.198 177.300 0.096 0.000 1.158 547 P CA 0.619 63.767 63.100 0.081 0.000 0.769 547 P CB 0.138 31.877 31.700 0.065 0.000 0.807 548 N N 0.255 119.032 118.700 0.128 0.000 2.407 548 N HA 0.255 4.994 4.740 -0.000 0.000 0.277 548 N C -0.397 175.235 175.510 0.203 0.000 0.995 548 N CA -0.602 52.533 53.050 0.142 0.000 0.903 548 N CB 1.048 39.587 38.487 0.087 0.000 1.218 548 N HN -0.141 nan 8.380 nan 0.000 0.487 549 Q N 1.604 121.479 119.800 0.126 0.000 2.348 549 Q HA 0.528 4.868 4.340 -0.000 0.000 0.271 549 Q C -2.612 173.289 176.000 -0.165 0.000 1.067 549 Q CA -2.113 53.664 55.803 -0.042 0.000 0.839 549 Q CB 1.898 30.662 28.738 0.042 0.000 1.354 549 Q HN 0.401 nan 8.270 nan 0.000 0.447 550 P HA 0.366 nan 4.420 nan 0.000 0.285 550 P C -0.575 176.364 177.300 -0.601 0.000 1.259 550 P CA -0.185 62.474 63.100 -0.734 0.000 0.794 550 P CB 0.652 31.923 31.700 -0.716 0.000 0.940 551 I N 4.701 124.836 120.570 -0.726 0.000 2.382 551 I HA 0.314 4.483 4.170 -0.000 0.000 0.285 551 I C -2.389 173.301 176.117 -0.712 0.000 1.007 551 I CA -2.920 57.837 61.300 -0.906 0.000 1.142 551 I CB 1.893 39.458 38.000 -0.724 0.000 1.289 551 I HN 0.042 nan 8.210 nan 0.000 0.453 552 P HA 0.058 nan 4.420 nan 0.000 0.267 552 P C -0.731 176.257 177.300 -0.519 0.000 1.205 552 P CA -0.317 62.508 63.100 -0.460 0.000 0.765 552 P CB 0.433 31.961 31.700 -0.286 0.000 0.828 553 K N 4.088 124.095 120.400 -0.655 0.000 2.382 553 K HA 0.122 4.442 4.320 -0.000 0.000 0.286 553 K C 0.198 176.622 176.600 -0.293 0.000 1.062 553 K CA 0.611 56.444 56.287 -0.757 0.000 1.000 553 K CB 0.130 32.057 32.500 -0.954 0.000 0.954 553 K HN 0.528 nan 8.250 nan 0.000 0.470 554 E N 0.181 120.337 120.200 -0.073 0.000 2.423 554 E HA 0.247 4.597 4.350 -0.000 0.000 0.280 554 E C -0.371 176.345 176.600 0.193 0.000 1.030 554 E CA -0.760 55.681 56.400 0.069 0.000 0.812 554 E CB 1.819 31.516 29.700 -0.005 0.000 1.313 554 E HN 0.607 nan 8.360 nan 0.000 0.456 555 G N 1.857 110.739 108.800 0.137 0.000 2.323 555 G HA2 -0.326 3.633 3.960 -0.000 0.000 0.292 555 G HA3 -0.326 3.633 3.960 -0.000 0.000 0.292 555 G C 0.036 174.997 174.900 0.102 0.000 1.040 555 G CA 1.035 46.197 45.100 0.103 0.000 0.942 555 G HN 0.499 nan 8.290 nan 0.000 0.506 556 E N -0.762 119.498 120.200 0.100 0.000 2.585 556 E HA 0.169 4.519 4.350 -0.000 0.000 0.252 556 E C 1.411 177.888 176.600 -0.205 0.000 0.981 556 E CA -0.098 56.188 56.400 -0.191 0.000 0.943 556 E CB 0.092 29.695 29.700 -0.162 0.000 0.923 556 E HN 0.483 nan 8.360 nan 0.000 0.486 557 I N 2.818 123.223 120.570 -0.276 0.000 2.927 557 I HA 0.034 4.204 4.170 -0.000 0.000 0.268 557 I C 0.651 176.650 176.117 -0.197 0.000 1.153 557 I CA 0.258 61.454 61.300 -0.173 0.000 1.459 557 I CB 0.385 38.320 38.000 -0.108 0.000 1.149 557 I HN 0.405 nan 8.210 nan 0.000 0.443 558 D N 0.150 120.369 120.400 -0.302 0.000 2.470 558 D HA 0.167 4.807 4.640 -0.000 0.000 0.233 558 D C -2.253 173.863 176.300 -0.306 0.000 1.372 558 D CA -1.573 52.291 54.000 -0.227 0.000 0.994 558 D CB 2.008 42.715 40.800 -0.154 0.000 1.377 558 D HN -0.193 nan 8.370 nan 0.000 0.586 559 P HA 0.059 nan 4.420 nan 0.000 0.219 559 P C 1.714 179.011 177.300 -0.004 0.000 1.150 559 P CA 0.563 63.571 63.100 -0.153 0.000 0.814 559 P CB 0.736 32.398 31.700 -0.062 0.000 0.787 560 I N -0.406 120.161 120.570 -0.006 0.000 2.235 560 I HA -0.162 4.008 4.170 -0.000 0.000 0.241 560 I C 2.145 178.346 176.117 0.141 0.000 1.085 560 I CA 1.448 62.778 61.300 0.049 0.000 1.378 560 I CB -0.417 37.586 38.000 0.006 0.000 1.076 560 I HN -0.162 nan 8.210 nan 0.000 0.415 561 K N 0.796 121.231 120.400 0.058 0.000 2.288 561 K HA 0.067 4.387 4.320 -0.000 0.000 0.201 561 K C 0.782 177.395 176.600 0.022 0.000 1.048 561 K CA 0.713 57.038 56.287 0.063 0.000 0.956 561 K CB -0.066 32.429 32.500 -0.008 0.000 0.746 561 K HN 0.475 nan 8.250 nan 0.000 0.461 562 G N 2.285 111.033 108.800 -0.087 0.000 2.417 562 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.291 562 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.291 562 G C -0.351 174.346 174.900 -0.338 0.000 1.094 562 G CA -0.306 44.546 45.100 -0.414 0.000 1.146 562 G HN 0.212 nan 8.290 nan 0.000 0.519 563 I N 0.333 120.617 120.570 -0.477 0.000 2.406 563 I HA 0.547 4.717 4.170 -0.000 0.000 0.290 563 I C 0.050 175.969 176.117 -0.330 0.000 0.999 563 I CA -0.915 60.263 61.300 -0.203 0.000 1.124 563 I CB 1.436 39.359 38.000 -0.128 0.000 1.289 563 I HN 0.183 nan 8.210 nan 0.000 0.441 564 W N 5.491 126.803 121.300 0.020 0.000 2.739 564 W HA 0.315 4.975 4.660 -0.000 0.000 0.331 564 W C 0.960 177.488 176.519 0.015 0.000 1.049 564 W CA -0.855 56.499 57.345 0.015 0.000 1.234 564 W CB 2.182 31.648 29.460 0.010 0.000 1.404 564 W HN 0.656 nan 8.180 nan 0.000 0.477 565 K N 1.080 121.599 120.400 0.198 0.000 2.059 565 K HA -0.244 4.076 4.320 -0.000 0.000 0.212 565 K C 1.863 178.557 176.600 0.157 0.000 1.050 565 K CA 2.537 58.903 56.287 0.132 0.000 0.927 565 K CB -0.139 32.411 32.500 0.084 0.000 0.714 565 K HN 0.452 nan 8.250 nan 0.000 0.447 566 S N -0.132 115.666 115.700 0.164 0.000 2.402 566 S HA -0.086 4.384 4.470 -0.000 0.000 0.229 566 S C 2.095 176.776 174.600 0.134 0.000 1.021 566 S CA 1.226 59.506 58.200 0.133 0.000 0.974 566 S CB -0.432 62.772 63.200 0.007 0.000 0.800 566 S HN 0.137 nan 8.310 nan 0.000 0.484 567 V N 3.223 123.216 119.914 0.131 0.000 2.307 567 V HA -0.168 3.952 4.120 -0.000 0.000 0.245 567 V C 2.550 178.758 176.094 0.189 0.000 1.045 567 V CA 2.045 64.426 62.300 0.136 0.000 1.024 567 V CB -1.118 30.829 31.823 0.207 0.000 0.651 567 V HN 0.470 nan 8.190 nan 0.000 0.449 568 N N 0.550 119.363 118.700 0.189 0.000 2.061 568 N HA -0.184 4.556 4.740 -0.000 0.000 0.193 568 N C 1.519 177.139 175.510 0.183 0.000 1.030 568 N CA 1.817 54.963 53.050 0.161 0.000 0.856 568 N CB -0.586 37.971 38.487 0.116 0.000 1.023 568 N HN 0.483 nan 8.380 nan 0.000 0.424 569 D N -0.180 120.337 120.400 0.196 0.000 2.092 569 D HA -0.142 4.498 4.640 -0.000 0.000 0.193 569 D C 1.916 178.357 176.300 0.234 0.000 0.994 569 D CA 1.077 55.196 54.000 0.197 0.000 0.828 569 D CB -0.525 40.385 40.800 0.183 0.000 0.963 569 D HN 0.320 nan 8.370 nan 0.000 0.450 570 Y N 0.413 120.751 120.300 0.063 0.000 2.242 570 Y HA -0.066 4.484 4.550 -0.000 0.000 0.291 570 Y C 2.209 178.140 175.900 0.051 0.000 1.137 570 Y CA 0.186 58.310 58.100 0.040 0.000 1.181 570 Y CB -0.756 37.704 38.460 0.000 0.000 0.989 570 Y HN -0.054 nan 8.280 nan 0.000 0.527 571 L N -0.806 120.555 121.223 0.230 0.000 2.012 571 L HA -0.277 4.063 4.340 -0.000 0.000 0.210 571 L C 2.267 179.217 176.870 0.132 0.000 1.073 571 L CA 1.859 56.786 54.840 0.145 0.000 0.748 571 L CB -1.222 40.920 42.059 0.137 0.000 0.891 571 L HN 0.316 nan 8.230 nan 0.000 0.431 572 Y N -0.115 120.210 120.300 0.041 0.000 2.165 572 Y HA -0.285 4.265 4.550 -0.000 0.000 0.286 572 Y C 2.370 178.266 175.900 -0.007 0.000 1.155 572 Y CA 2.441 60.550 58.100 0.014 0.000 1.164 572 Y CB -0.589 37.877 38.460 0.010 0.000 0.978 572 Y HN 0.264 nan 8.280 nan 0.000 0.513 573 T N 0.198 114.765 114.554 0.021 0.000 2.732 573 T HA -0.095 4.255 4.350 -0.000 0.000 0.261 573 T C 2.124 176.767 174.700 -0.096 0.000 1.040 573 T CA 1.345 63.392 62.100 -0.087 0.000 1.145 573 T CB -0.793 68.023 68.868 -0.086 0.000 0.866 573 T HN 0.436 nan 8.240 nan 0.000 0.427 574 A N 1.906 124.703 122.820 -0.038 0.000 2.019 574 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 574 A C 2.250 179.805 177.584 -0.048 0.000 1.164 574 A CA 1.769 53.791 52.037 -0.025 0.000 0.644 574 A CB -0.614 18.395 19.000 0.014 0.000 0.805 574 A HN 0.568 nan 8.150 nan 0.000 0.449 575 S N -0.352 115.303 115.700 -0.074 0.000 2.614 575 S HA 0.113 4.583 4.470 -0.000 0.000 0.230 575 S C 0.187 174.711 174.600 -0.128 0.000 0.952 575 S CA 0.030 58.185 58.200 -0.076 0.000 0.949 575 S CB -0.602 62.568 63.200 -0.051 0.000 0.786 575 S HN 0.542 nan 8.310 nan 0.000 0.478 576 N N 2.521 121.125 118.700 -0.161 0.000 2.714 576 N HA -0.201 4.539 4.740 -0.000 0.000 0.253 576 N C -0.294 175.036 175.510 -0.301 0.000 1.024 576 N CA 1.021 53.959 53.050 -0.187 0.000 0.726 576 N CB -1.568 36.857 38.487 -0.105 0.000 0.908 576 N HN 0.734 nan 8.380 nan 0.000 0.542 577 R N -1.918 118.219 120.500 -0.604 0.000 3.641 577 R HA -0.227 4.113 4.340 -0.000 0.000 0.286 577 R C 0.642 176.700 176.300 -0.403 0.000 1.153 577 R CA 1.240 56.723 56.100 -1.028 0.000 0.775 577 R CB -1.755 28.143 30.300 -0.669 0.000 1.215 577 R HN 0.554 nan 8.270 nan 0.000 0.474 578 N N -0.571 117.998 118.700 -0.217 0.000 2.454 578 N HA 0.045 4.784 4.740 -0.000 0.000 0.177 578 N C -0.159 175.375 175.510 0.041 0.000 1.049 578 N CA 0.492 53.516 53.050 -0.044 0.000 0.887 578 N CB 0.354 38.827 38.487 -0.023 0.000 1.095 578 N HN -0.061 nan 8.380 nan 0.000 0.446 579 L N 1.267 122.525 121.223 0.058 0.000 2.325 579 L HA 0.301 4.641 4.340 -0.000 0.000 0.278 579 L C 1.147 178.155 176.870 0.229 0.000 1.023 579 L CA 0.039 54.950 54.840 0.118 0.000 0.811 579 L CB 1.659 43.770 42.059 0.087 0.000 1.249 579 L HN 0.005 nan 8.230 nan 0.000 0.431 580 E N 0.808 121.125 120.200 0.196 0.000 2.399 580 E HA 0.126 4.476 4.350 -0.000 0.000 0.205 580 E C -0.040 176.631 176.600 0.119 0.000 0.906 580 E CA 0.109 56.617 56.400 0.179 0.000 0.998 580 E CB 1.343 31.105 29.700 0.103 0.000 1.002 580 E HN 0.567 nan 8.360 nan 0.000 0.501 581 Q N 0.723 120.586 119.800 0.105 0.000 2.377 581 Q HA 0.487 4.827 4.340 -0.000 0.000 0.279 581 Q C -2.123 173.924 176.000 0.079 0.000 1.049 581 Q CA -0.562 55.292 55.803 0.086 0.000 0.825 581 Q CB 2.951 31.727 28.738 0.064 0.000 1.401 581 Q HN -0.009 nan 8.270 nan 0.000 0.404 582 V N 2.460 122.421 119.914 0.078 0.000 2.841 582 V HA 0.659 4.779 4.120 -0.000 0.000 0.310 582 V C -1.539 174.583 176.094 0.046 0.000 1.090 582 V CA -0.469 61.867 62.300 0.061 0.000 0.930 582 V CB 2.047 33.906 31.823 0.058 0.000 1.014 582 V HN 1.018 nan 8.190 nan 0.000 0.425 583 C N 6.824 126.136 119.300 0.020 0.000 2.281 583 C HA 0.397 4.857 4.460 -0.000 0.000 0.323 583 C C 1.429 176.390 174.990 -0.048 0.000 1.270 583 C CA -0.770 58.241 59.018 -0.012 0.000 1.559 583 C CB 0.619 28.360 27.740 0.002 0.000 2.239 583 C HN 0.868 nan 8.230 nan 0.000 0.488 584 L N 2.190 123.313 121.223 -0.165 0.000 2.362 584 L HA -0.047 4.293 4.340 -0.000 0.000 0.219 584 L C 0.827 177.593 176.870 -0.174 0.000 1.134 584 L CA 1.985 56.644 54.840 -0.301 0.000 0.807 584 L CB -0.442 41.285 42.059 -0.552 0.000 0.927 584 L HN 0.763 nan 8.230 nan 0.000 0.447 585 Y N -2.015 118.349 120.300 0.107 0.000 2.626 585 Y HA 0.259 4.808 4.550 -0.000 0.000 0.248 585 Y C 0.910 176.832 175.900 0.038 0.000 1.147 585 Y CA -0.850 57.309 58.100 0.097 0.000 1.219 585 Y CB 0.285 38.796 38.460 0.084 0.000 1.279 585 Y HN -0.125 nan 8.280 nan 0.000 0.541 586 T N -0.396 114.240 114.554 0.136 0.000 2.906 586 T HA 0.398 4.748 4.350 -0.000 0.000 0.295 586 T C 0.084 174.815 174.700 0.052 0.000 1.075 586 T CA -0.492 61.648 62.100 0.067 0.000 1.005 586 T CB 1.442 70.339 68.868 0.049 0.000 1.136 586 T HN 0.075 nan 8.240 nan 0.000 0.498 587 L N 3.266 124.502 121.223 0.022 0.000 2.529 587 L HA 0.396 4.736 4.340 -0.000 0.000 0.223 587 L C 1.446 178.344 176.870 0.047 0.000 1.113 587 L CA 0.908 55.763 54.840 0.025 0.000 0.861 587 L CB -0.125 41.921 42.059 -0.022 0.000 1.012 587 L HN 0.585 nan 8.230 nan 0.000 0.461 588 M N -0.638 118.994 119.600 0.052 0.000 2.441 588 M HA 0.304 4.783 4.480 -0.000 0.000 0.244 588 M C 0.088 176.433 176.300 0.075 0.000 1.122 588 M CA 0.322 55.684 55.300 0.103 0.000 1.041 588 M CB -0.440 32.211 32.600 0.084 0.000 1.438 588 M HN 0.260 nan 8.290 nan 0.000 0.484 589 E N 0.909 121.134 120.200 0.041 0.000 2.321 589 E HA 0.197 4.547 4.350 -0.000 0.000 0.281 589 E C -0.754 175.859 176.600 0.022 0.000 0.910 589 E CA -0.365 56.041 56.400 0.010 0.000 0.770 589 E CB 1.019 30.719 29.700 0.001 0.000 1.225 589 E HN 0.125 nan 8.360 nan 0.000 0.417 590 N N 3.456 122.168 118.700 0.020 0.000 2.718 590 N HA -0.137 4.602 4.740 -0.000 0.000 0.268 590 N C -2.384 173.154 175.510 0.047 0.000 0.965 590 N CA 0.807 53.880 53.050 0.037 0.000 0.817 590 N CB -0.902 37.607 38.487 0.037 0.000 0.914 590 N HN 0.446 nan 8.380 nan 0.000 0.558 591 P HA 0.017 nan 4.420 nan 0.000 0.273 591 P C 0.717 178.057 177.300 0.066 0.000 1.250 591 P CA -0.383 62.755 63.100 0.062 0.000 0.793 591 P CB 0.798 32.544 31.700 0.076 0.000 1.011 592 M N 0.908 120.545 119.600 0.062 0.000 2.248 592 M HA 0.076 4.556 4.480 -0.000 0.000 0.337 592 M C 0.887 177.252 176.300 0.109 0.000 1.121 592 M CA 0.323 55.669 55.300 0.076 0.000 1.155 592 M CB 0.434 33.069 32.600 0.059 0.000 1.514 592 M HN 0.445 nan 8.290 nan 0.000 0.452 593 T N 0.911 115.565 114.554 0.167 0.000 2.788 593 T HA 0.443 4.793 4.350 -0.000 0.000 0.280 593 T C -0.084 174.739 174.700 0.206 0.000 0.984 593 T CA -0.958 61.264 62.100 0.203 0.000 0.972 593 T CB 1.036 70.073 68.868 0.281 0.000 1.039 593 T HN 0.635 nan 8.240 nan 0.000 0.530 594 S N -0.430 115.275 115.700 0.008 0.000 2.542 594 S HA 0.587 5.056 4.470 -0.000 0.000 0.293 594 S C 0.671 175.041 174.600 -0.382 0.000 1.089 594 S CA -0.848 57.209 58.200 -0.239 0.000 0.961 594 S CB 0.944 64.030 63.200 -0.190 0.000 1.062 594 S HN 1.142 nan 8.310 nan 0.000 0.483 595 C N 0.878 119.848 119.300 -0.550 0.000 1.426 595 C HA 0.844 5.303 4.460 -0.000 0.000 0.156 595 C C 1.916 176.802 174.990 -0.173 0.000 2.993 595 C CA 0.377 59.260 59.018 -0.225 0.000 1.872 595 C CB -1.099 26.509 27.740 -0.220 0.000 2.433 595 C HN 0.892 nan 8.230 nan 0.000 0.258 596 G N -1.172 107.128 108.800 -0.834 0.000 3.159 596 G HA2 0.197 4.157 3.960 -0.000 0.000 0.232 596 G HA3 0.197 4.157 3.960 -0.000 0.000 0.232 596 G C 0.809 175.180 174.900 -0.881 0.000 1.116 596 G CA 0.908 45.174 45.100 -1.390 0.000 0.767 596 G HN 1.258 nan 8.290 nan 0.000 0.547 597 C N -0.429 118.524 119.300 -0.579 0.000 3.255 597 C HA 0.574 5.034 4.460 -0.000 0.000 0.282 597 C C 0.845 175.666 174.990 -0.283 0.000 1.441 597 C CA -1.866 56.893 59.018 -0.431 0.000 1.785 597 C CB -2.100 25.450 27.740 -0.316 0.000 2.583 597 C HN 0.215 nan 8.230 nan 0.000 0.615 598 F N 1.829 121.777 119.950 -0.003 0.000 2.635 598 F HA 0.260 4.787 4.527 -0.000 0.000 0.379 598 F C 1.260 177.163 175.800 0.172 0.000 1.094 598 F CA 0.088 58.137 58.000 0.082 0.000 1.300 598 F CB 0.145 39.211 39.000 0.110 0.000 1.035 598 F HN 0.267 nan 8.300 nan 0.000 0.581 599 E N 1.978 122.356 120.200 0.297 0.000 2.170 599 E HA 0.230 4.580 4.350 -0.000 0.000 0.191 599 E C 0.469 177.263 176.600 0.322 0.000 0.981 599 E CA 0.836 57.345 56.400 0.181 0.000 0.830 599 E CB 0.075 29.821 29.700 0.077 0.000 0.775 599 E HN 0.714 nan 8.360 nan 0.000 0.470 600 A N 0.912 124.023 122.820 0.486 0.000 2.556 600 A HA 0.670 4.990 4.320 -0.000 0.000 0.294 600 A C -1.199 176.688 177.584 0.505 0.000 1.091 600 A CA -0.673 51.674 52.037 0.515 0.000 0.704 600 A CB 1.337 20.522 19.000 0.309 0.000 1.300 600 A HN 0.054 nan 8.150 nan 0.000 0.406 601 I N 1.332 122.159 120.570 0.429 0.000 2.465 601 I HA 0.377 4.547 4.170 -0.000 0.000 0.291 601 I C -0.357 175.881 176.117 0.202 0.000 1.014 601 I CA -0.226 61.185 61.300 0.184 0.000 1.093 601 I CB 2.042 40.057 38.000 0.026 0.000 1.267 601 I HN 0.610 nan 8.210 nan 0.000 0.431 602 M N 5.472 125.165 119.600 0.155 0.000 2.209 602 M HA 0.689 5.169 4.480 -0.000 0.000 0.355 602 M C -0.329 175.994 176.300 0.039 0.000 1.171 602 M CA -0.374 55.007 55.300 0.134 0.000 1.069 602 M CB 1.671 34.353 32.600 0.138 0.000 1.622 602 M HN 0.666 nan 8.290 nan 0.000 0.459 603 A N 3.228 126.038 122.820 -0.018 0.000 2.393 603 A HA 0.723 5.042 4.320 -0.000 0.000 0.306 603 A C -1.023 176.375 177.584 -0.310 0.000 1.050 603 A CA -0.749 51.144 52.037 -0.240 0.000 0.724 603 A CB 1.106 20.113 19.000 0.013 0.000 1.248 603 A HN 0.765 nan 8.150 nan 0.000 0.424 604 I N 1.511 121.724 120.570 -0.595 0.000 2.648 604 I HA 0.217 4.387 4.170 -0.000 0.000 0.284 604 I C -0.391 175.582 176.117 -0.240 0.000 1.153 604 I CA -0.157 60.908 61.300 -0.392 0.000 1.426 604 I CB 0.327 38.032 38.000 -0.491 0.000 1.381 604 I HN 0.490 nan 8.210 nan 0.000 0.571 605 L N 10.002 131.137 121.223 -0.147 0.000 2.408 605 L HA 0.313 4.652 4.340 -0.000 0.000 0.257 605 L C -1.751 175.067 176.870 -0.086 0.000 1.053 605 L CA -1.398 53.383 54.840 -0.099 0.000 0.922 605 L CB 0.994 43.009 42.059 -0.072 0.000 1.261 605 L HN 0.489 nan 8.230 nan 0.000 0.458 606 P HA -0.235 nan 4.420 nan 0.000 0.215 606 P C 1.300 178.569 177.300 -0.052 0.000 1.157 606 P CA 1.216 64.269 63.100 -0.079 0.000 0.874 606 P CB 0.388 32.043 31.700 -0.075 0.000 0.790 607 E N -1.281 118.894 120.200 -0.042 0.000 2.267 607 E HA -0.171 4.179 4.350 -0.000 0.000 0.197 607 E C 0.631 177.215 176.600 -0.027 0.000 0.998 607 E CA 0.837 57.220 56.400 -0.029 0.000 0.830 607 E CB -0.227 29.459 29.700 -0.023 0.000 0.751 607 E HN 0.206 nan 8.360 nan 0.000 0.491 608 C N 0.753 120.031 119.300 -0.036 0.000 2.754 608 C HA 0.191 4.650 4.460 -0.000 0.000 0.276 608 C C 0.829 175.797 174.990 -0.037 0.000 1.264 608 C CA -0.277 58.718 59.018 -0.038 0.000 1.700 608 C CB -1.566 26.144 27.740 -0.049 0.000 1.885 608 C HN 0.525 nan 8.230 nan 0.000 0.607 609 N N 0.618 119.298 118.700 -0.032 0.000 2.686 609 N HA -0.138 4.602 4.740 -0.000 0.000 0.249 609 N C 0.017 175.513 175.510 -0.023 0.000 1.082 609 N CA 1.105 54.140 53.050 -0.025 0.000 0.725 609 N CB -0.898 37.585 38.487 -0.008 0.000 1.009 609 N HN 0.720 nan 8.380 nan 0.000 0.545 610 G N -1.497 107.280 108.800 -0.038 0.000 2.846 610 G HA2 0.752 4.712 3.960 -0.000 0.000 0.299 610 G HA3 0.752 4.712 3.960 -0.000 0.000 0.299 610 G C -1.214 173.667 174.900 -0.033 0.000 1.242 610 G CA -0.554 44.532 45.100 -0.023 0.000 0.800 610 G HN 0.177 nan 8.290 nan 0.000 0.538 611 I N 0.506 121.081 120.570 0.008 0.000 2.686 611 I HA 0.431 4.600 4.170 -0.000 0.000 0.295 611 I C -0.278 175.892 176.117 0.090 0.000 1.114 611 I CA -0.831 60.477 61.300 0.013 0.000 1.038 611 I CB 2.457 40.471 38.000 0.025 0.000 1.238 611 I HN 0.709 nan 8.210 nan 0.000 0.420 612 M N 5.180 124.837 119.600 0.094 0.000 2.598 612 M HA 0.737 5.217 4.480 -0.000 0.000 0.317 612 M C -1.321 175.125 176.300 0.243 0.000 1.201 612 M CA -0.463 54.968 55.300 0.218 0.000 0.971 612 M CB 2.312 35.012 32.600 0.165 0.000 1.657 612 M HN 0.286 nan 8.290 nan 0.000 0.470 613 I N 0.502 121.281 120.570 0.348 0.000 2.582 613 I HA 0.565 4.735 4.170 -0.000 0.000 0.292 613 I C -0.726 175.631 176.117 0.400 0.000 1.066 613 I CA -0.529 60.958 61.300 0.313 0.000 1.053 613 I CB 2.281 40.426 38.000 0.243 0.000 1.241 613 I HN 0.892 nan 8.210 nan 0.000 0.421 614 T N 3.157 117.952 114.554 0.401 0.000 2.906 614 T HA 0.687 5.036 4.350 -0.000 0.000 0.295 614 T C -0.432 174.557 174.700 0.482 0.000 1.075 614 T CA -0.273 62.101 62.100 0.456 0.000 1.005 614 T CB 1.859 71.051 68.868 0.541 0.000 1.136 614 T HN 0.815 nan 8.240 nan 0.000 0.498 615 T N 0.393 115.152 114.554 0.342 0.000 2.940 615 T HA 0.466 4.816 4.350 -0.000 0.000 0.288 615 T C 1.142 175.630 174.700 -0.353 0.000 1.045 615 T CA -0.935 61.242 62.100 0.129 0.000 1.018 615 T CB 1.636 70.511 68.868 0.012 0.000 1.151 615 T HN 0.646 nan 8.240 nan 0.000 0.529 616 R N 0.433 120.475 120.500 -0.762 0.000 2.092 616 R HA -0.098 4.242 4.340 -0.000 0.000 0.231 616 R C 1.556 177.631 176.300 -0.376 0.000 1.119 616 R CA 1.985 57.284 56.100 -1.334 0.000 0.970 616 R CB -0.321 29.607 30.300 -0.620 0.000 0.864 616 R HN 0.860 nan 8.270 nan 0.000 0.440 617 D N -1.437 118.836 120.400 -0.213 0.000 2.349 617 D HA -0.131 4.509 4.640 -0.000 0.000 0.215 617 D C -0.149 176.049 176.300 -0.169 0.000 1.016 617 D CA 0.121 53.936 54.000 -0.308 0.000 0.870 617 D CB -0.300 40.185 40.800 -0.524 0.000 0.917 617 D HN 0.276 nan 8.370 nan 0.000 0.524 618 H N 0.395 119.390 119.070 -0.126 0.000 2.723 618 H HA 0.500 5.056 4.556 -0.000 0.000 0.294 618 H C 0.798 176.178 175.328 0.086 0.000 1.079 618 H CA 0.006 56.050 56.048 -0.007 0.000 1.411 618 H CB 1.577 31.377 29.762 0.063 0.000 1.439 618 H HN -0.008 nan 8.280 nan 0.000 0.474 619 A N 3.884 126.514 122.820 -0.318 0.000 2.169 619 A HA 0.211 4.531 4.320 -0.000 0.000 0.212 619 A C 1.455 178.971 177.584 -0.113 0.000 1.153 619 A CA 0.450 52.413 52.037 -0.123 0.000 0.756 619 A CB -0.266 18.683 19.000 -0.084 0.000 0.813 619 A HN 0.751 nan 8.150 nan 0.000 0.471 620 G N -0.980 107.614 108.800 -0.342 0.000 2.539 620 G HA2 0.433 4.393 3.960 -0.000 0.000 0.258 620 G HA3 0.433 4.393 3.960 -0.000 0.000 0.258 620 G C 0.091 175.114 174.900 0.204 0.000 1.202 620 G CA -0.480 44.621 45.100 0.002 0.000 0.851 620 G HN 0.138 nan 8.290 nan 0.000 0.556 621 M N 1.119 120.802 119.600 0.138 0.000 2.234 621 M HA 0.204 4.684 4.480 -0.000 0.000 0.326 621 M C 0.912 177.222 176.300 0.017 0.000 1.077 621 M CA -0.137 55.207 55.300 0.074 0.000 1.052 621 M CB 0.065 32.687 32.600 0.037 0.000 1.607 621 M HN 0.752 nan 8.290 nan 0.000 0.445 622 T N 2.093 116.548 114.554 -0.164 0.000 2.916 622 T HA 0.714 5.063 4.350 -0.000 0.000 0.292 622 T C -2.444 171.954 174.700 -0.503 0.000 1.064 622 T CA -1.590 60.150 62.100 -0.600 0.000 1.011 622 T CB 1.619 70.183 68.868 -0.507 0.000 1.152 622 T HN 0.518 nan 8.240 nan 0.000 0.510 623 P HA 0.062 nan 4.420 nan 0.000 0.242 623 P C 1.253 178.417 177.300 -0.228 0.000 1.197 623 P CA 0.399 63.257 63.100 -0.402 0.000 0.765 623 P CB -0.106 31.328 31.700 -0.443 0.000 0.936 624 S N -2.049 113.533 115.700 -0.197 0.000 2.603 624 S HA 0.250 4.720 4.470 -0.000 0.000 0.220 624 S C 1.779 176.351 174.600 -0.046 0.000 0.967 624 S CA 0.604 58.758 58.200 -0.077 0.000 0.920 624 S CB -1.047 62.146 63.200 -0.011 0.000 0.773 624 S HN 0.267 nan 8.310 nan 0.000 0.529 625 G N 1.358 110.112 108.800 -0.077 0.000 2.268 625 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.240 625 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.240 625 G C 0.067 174.952 174.900 -0.025 0.000 1.010 625 G CA 0.289 45.362 45.100 -0.045 0.000 0.618 625 G HN 0.707 nan 8.290 nan 0.000 0.516 626 M N 0.973 120.564 119.600 -0.015 0.000 2.724 626 M HA 0.718 5.198 4.480 -0.000 0.000 0.310 626 M C 0.492 176.818 176.300 0.044 0.000 1.217 626 M CA -0.254 55.054 55.300 0.013 0.000 0.894 626 M CB 1.465 34.075 32.600 0.016 0.000 1.719 626 M HN 0.386 nan 8.290 nan 0.000 0.479 627 T N -1.845 112.760 114.554 0.084 0.000 2.849 627 T HA 0.281 4.631 4.350 -0.000 0.000 0.284 627 T C 0.691 175.524 174.700 0.221 0.000 1.004 627 T CA -0.529 61.669 62.100 0.165 0.000 1.021 627 T CB 0.932 69.898 68.868 0.163 0.000 1.013 627 T HN 0.638 nan 8.240 nan 0.000 0.527 628 F N 1.612 121.673 119.950 0.185 0.000 2.111 628 F HA -0.231 4.296 4.527 -0.000 0.000 0.300 628 F C 2.492 178.409 175.800 0.195 0.000 1.088 628 F CA 2.417 60.547 58.000 0.217 0.000 1.243 628 F CB -0.846 38.308 39.000 0.257 0.000 0.996 628 F HN 0.633 nan 8.300 nan 0.000 0.483 629 S N -0.638 115.279 115.700 0.363 0.000 2.355 629 S HA -0.189 4.281 4.470 -0.000 0.000 0.222 629 S C 1.925 176.573 174.600 0.080 0.000 1.031 629 S CA 1.764 60.099 58.200 0.226 0.000 0.993 629 S CB -0.833 62.489 63.200 0.202 0.000 0.859 629 S HN 0.503 nan 8.310 nan 0.000 0.453 630 T N 3.018 117.612 114.554 0.066 0.000 2.746 630 T HA 0.026 4.376 4.350 -0.000 0.000 0.267 630 T C 1.779 176.464 174.700 -0.025 0.000 1.039 630 T CA 0.909 63.022 62.100 0.022 0.000 1.142 630 T CB -0.464 68.418 68.868 0.023 0.000 0.866 630 T HN 0.193 nan 8.240 nan 0.000 0.444 631 L N 0.740 121.936 121.223 -0.045 0.000 1.994 631 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 631 L C 3.087 179.870 176.870 -0.145 0.000 1.071 631 L CA 1.333 56.116 54.840 -0.095 0.000 0.745 631 L CB -0.734 41.282 42.059 -0.072 0.000 0.892 631 L HN 0.263 nan 8.230 nan 0.000 0.431 632 A N 0.231 122.930 122.820 -0.202 0.000 1.958 632 A HA -0.235 4.085 4.320 -0.000 0.000 0.221 632 A C 2.353 179.965 177.584 0.048 0.000 1.178 632 A CA 2.012 54.016 52.037 -0.055 0.000 0.642 632 A CB -1.414 17.571 19.000 -0.026 0.000 0.816 632 A HN 0.509 nan 8.150 nan 0.000 0.453 633 G N 0.179 108.987 108.800 0.014 0.000 2.446 633 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.217 633 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.217 633 G C 1.700 176.587 174.900 -0.022 0.000 1.168 633 G CA 1.748 46.860 45.100 0.021 0.000 0.771 633 G HN 0.756 nan 8.290 nan 0.000 0.551 634 M N 0.563 120.108 119.600 -0.091 0.000 2.134 634 M HA 0.159 4.638 4.480 -0.000 0.000 0.262 634 M C 2.546 178.759 176.300 -0.144 0.000 1.076 634 M CA 1.634 56.844 55.300 -0.151 0.000 1.143 634 M CB -0.599 31.841 32.600 -0.267 0.000 1.346 634 M HN 0.224 nan 8.290 nan 0.000 0.421 635 I N 0.288 120.757 120.570 -0.168 0.000 3.241 635 I HA 0.258 4.428 4.170 -0.000 0.000 0.280 635 I C 0.956 177.034 176.117 -0.064 0.000 1.320 635 I CA -0.040 61.180 61.300 -0.134 0.000 1.413 635 I CB -1.350 36.529 38.000 -0.201 0.000 1.060 635 I HN 0.250 nan 8.210 nan 0.000 0.500 636 G N 0.550 109.367 108.800 0.029 0.000 2.599 636 G HA2 0.399 4.358 3.960 -0.000 0.000 0.264 636 G HA3 0.399 4.358 3.960 -0.000 0.000 0.264 636 G C 0.817 175.810 174.900 0.156 0.000 1.200 636 G CA -0.029 45.173 45.100 0.169 0.000 0.896 636 G HN 0.856 nan 8.290 nan 0.000 0.536 637 G N -1.637 107.311 108.800 0.247 0.000 2.160 637 G HA2 0.245 4.205 3.960 -0.000 0.000 0.244 637 G HA3 0.245 4.205 3.960 -0.000 0.000 0.244 637 G C 1.365 176.363 174.900 0.162 0.000 1.022 637 G CA 0.872 46.102 45.100 0.217 0.000 0.741 637 G HN 2.562 nan 8.290 nan 0.000 0.508 638 G N -1.634 107.268 108.800 0.170 0.000 2.155 638 G HA2 0.080 4.040 3.960 -0.000 0.000 0.257 638 G HA3 0.080 4.040 3.960 -0.000 0.000 0.257 638 G C 0.891 175.874 174.900 0.138 0.000 0.983 638 G CA 1.693 46.913 45.100 0.201 0.000 0.676 638 G HN 2.612 nan 8.290 nan 0.000 0.528 639 T N -1.798 112.815 114.554 0.100 0.000 2.909 639 T HA 0.607 4.957 4.350 -0.000 0.000 0.286 639 T C 0.092 174.834 174.700 0.071 0.000 1.002 639 T CA -0.259 61.884 62.100 0.072 0.000 1.074 639 T CB 1.671 70.567 68.868 0.046 0.000 0.984 639 T HN 0.251 nan 8.240 nan 0.000 0.495 640 Q N 2.249 122.090 119.800 0.068 0.000 2.314 640 Q HA 0.339 4.679 4.340 -0.000 0.000 0.257 640 Q C -0.251 175.790 176.000 0.069 0.000 0.975 640 Q CA -0.345 55.501 55.803 0.072 0.000 0.933 640 Q CB 1.150 29.930 28.738 0.069 0.000 1.195 640 Q HN 0.900 nan 8.270 nan 0.000 0.426 641 T N 0.506 115.113 114.554 0.089 0.000 3.241 641 T HA 0.380 4.730 4.350 -0.000 0.000 0.387 641 T C -2.640 172.200 174.700 0.233 0.000 1.451 641 T CA -2.335 59.842 62.100 0.128 0.000 1.363 641 T CB 0.763 69.681 68.868 0.082 0.000 1.074 641 T HN 0.215 nan 8.240 nan 0.000 0.598 642 P HA 0.267 nan 4.420 nan 0.000 0.256 642 P C 1.230 178.758 177.300 0.379 0.000 1.173 642 P CA 1.233 64.474 63.100 0.236 0.000 0.768 642 P CB 0.065 31.826 31.700 0.103 0.000 0.758 643 G N 1.608 110.508 108.800 0.168 0.000 2.184 643 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.206 643 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.206 643 G C -0.303 174.226 174.900 -0.619 0.000 0.995 643 G CA -0.637 44.340 45.100 -0.205 0.000 0.651 643 G HN 0.411 nan 8.290 nan 0.000 0.511 644 F N -0.374 119.588 119.950 0.022 0.000 2.604 644 F HA 0.794 5.320 4.527 -0.000 0.000 0.316 644 F C -0.088 175.693 175.800 -0.031 0.000 1.136 644 F CA -0.730 57.261 58.000 -0.014 0.000 0.989 644 F CB 2.234 41.213 39.000 -0.034 0.000 1.258 644 F HN 0.143 nan 8.300 nan 0.000 0.451 645 M N 2.080 121.741 119.600 0.103 0.000 2.365 645 M HA 0.652 5.132 4.480 -0.000 0.000 0.288 645 M C -1.106 175.168 176.300 -0.045 0.000 1.152 645 M CA -0.371 54.947 55.300 0.031 0.000 0.948 645 M CB 2.148 34.793 32.600 0.075 0.000 1.729 645 M HN 0.731 nan 8.290 nan 0.000 0.487 646 G N 4.888 113.569 108.800 -0.198 0.000 2.372 646 G HA2 0.659 4.619 3.960 -0.000 0.000 0.283 646 G HA3 0.659 4.619 3.960 -0.000 0.000 0.283 646 G C -0.775 174.164 174.900 0.065 0.000 1.177 646 G CA -0.642 44.311 45.100 -0.245 0.000 0.842 646 G HN 0.909 nan 8.290 nan 0.000 0.503 647 I N -0.704 119.991 120.570 0.208 0.000 3.095 647 I HA 0.810 4.980 4.170 -0.000 0.000 0.310 647 I C 0.395 176.671 176.117 0.265 0.000 1.196 647 I CA -1.491 59.962 61.300 0.256 0.000 0.985 647 I CB 2.080 40.331 38.000 0.418 0.000 1.250 647 I HN 0.609 nan 8.210 nan 0.000 0.446 648 G N 1.849 110.782 108.800 0.222 0.000 2.467 648 G HA2 0.292 4.252 3.960 -0.000 0.000 0.257 648 G HA3 0.292 4.252 3.960 -0.000 0.000 0.257 648 G C 0.357 175.383 174.900 0.211 0.000 1.227 648 G CA -0.502 44.710 45.100 0.187 0.000 0.835 648 G HN 0.855 nan 8.290 nan 0.000 0.556 649 R N -0.386 120.206 120.500 0.154 0.000 2.096 649 R HA -0.149 4.190 4.340 -0.000 0.000 0.240 649 R C 2.974 179.366 176.300 0.153 0.000 1.139 649 R CA 2.296 58.483 56.100 0.144 0.000 0.952 649 R CB -0.356 30.020 30.300 0.128 0.000 0.854 649 R HN 0.699 nan 8.270 nan 0.000 0.436 650 T N -2.221 112.440 114.554 0.178 0.000 3.072 650 T HA -0.146 4.204 4.350 -0.000 0.000 0.266 650 T C 1.610 176.379 174.700 0.115 0.000 1.127 650 T CA 0.653 62.830 62.100 0.129 0.000 1.107 650 T CB -0.337 68.602 68.868 0.118 0.000 0.910 650 T HN 0.265 nan 8.240 nan 0.000 0.513 651 Y N 2.288 122.607 120.300 0.032 0.000 2.256 651 Y HA -0.012 4.537 4.550 -0.000 0.000 0.288 651 Y C 1.817 177.622 175.900 -0.158 0.000 1.155 651 Y CA 0.176 58.313 58.100 0.062 0.000 1.203 651 Y CB -0.668 37.905 38.460 0.189 0.000 0.980 651 Y HN 0.292 nan 8.280 nan 0.000 0.530 652 I N -0.294 119.928 120.570 -0.580 0.000 2.423 652 I HA -0.269 3.901 4.170 -0.000 0.000 0.254 652 I C 1.996 177.561 176.117 -0.919 0.000 1.151 652 I CA 1.628 62.091 61.300 -1.394 0.000 1.421 652 I CB -0.456 37.111 38.000 -0.722 0.000 1.079 652 I HN 0.243 nan 8.210 nan 0.000 0.431 653 V N -3.217 116.456 119.914 -0.402 0.000 3.621 653 V HA 0.183 4.303 4.120 -0.000 0.000 0.285 653 V C 1.038 177.067 176.094 -0.108 0.000 1.346 653 V CA -0.347 61.827 62.300 -0.211 0.000 1.104 653 V CB -0.318 31.427 31.823 -0.130 0.000 0.913 653 V HN 0.261 nan 8.190 nan 0.000 0.432 654 S N 0.773 116.425 115.700 -0.080 0.000 2.549 654 S HA 0.128 4.598 4.470 -0.000 0.000 0.286 654 S C 1.226 175.847 174.600 0.034 0.000 1.314 654 S CA 0.097 58.323 58.200 0.042 0.000 1.062 654 S CB 0.920 64.237 63.200 0.195 0.000 0.865 654 S HN 0.595 nan 8.310 nan 0.000 0.498 655 K N 2.604 123.021 120.400 0.030 0.000 2.103 655 K HA -0.050 4.270 4.320 -0.000 0.000 0.207 655 K C 1.368 177.968 176.600 -0.001 0.000 1.048 655 K CA 1.182 57.471 56.287 0.004 0.000 0.930 655 K CB -0.007 32.485 32.500 -0.013 0.000 0.716 655 K HN 0.444 nan 8.250 nan 0.000 0.444 656 K N 0.534 120.955 120.400 0.036 0.000 2.505 656 K HA -0.008 4.312 4.320 -0.000 0.000 0.192 656 K C -0.059 176.610 176.600 0.116 0.000 1.025 656 K CA -0.075 56.209 56.287 -0.005 0.000 1.086 656 K CB -0.343 32.186 32.500 0.048 0.000 0.840 656 K HN 0.059 nan 8.250 nan 0.000 0.514 657 F N 3.401 123.253 119.950 -0.164 0.000 2.495 657 F HA -0.042 4.485 4.527 -0.000 0.000 0.370 657 F C 1.125 176.813 175.800 -0.187 0.000 1.117 657 F CA -0.712 56.996 58.000 -0.486 0.000 1.060 657 F CB -0.808 37.877 39.000 -0.525 0.000 1.065 657 F HN 0.224 nan 8.300 nan 0.000 0.571 658 I N 3.312 123.639 120.570 -0.407 0.000 5.115 658 I HA -0.404 3.766 4.170 -0.000 0.000 0.126 658 I C 1.067 177.078 176.117 -0.175 0.000 1.316 658 I CA 0.887 62.019 61.300 -0.280 0.000 2.641 658 I CB -2.037 35.643 38.000 -0.533 0.000 2.272 658 I HN 0.555 nan 8.210 nan 0.000 0.321 659 S N 1.786 117.442 115.700 -0.072 0.000 2.402 659 S HA 0.011 4.481 4.470 -0.000 0.000 0.229 659 S C 2.043 176.605 174.600 -0.063 0.000 1.021 659 S CA 0.686 58.826 58.200 -0.100 0.000 0.974 659 S CB -0.150 62.946 63.200 -0.172 0.000 0.800 659 S HN 1.006 nan 8.310 nan 0.000 0.484 660 A N 1.725 124.546 122.820 0.001 0.000 2.125 660 A HA -0.039 4.280 4.320 -0.000 0.000 0.219 660 A C 1.500 179.078 177.584 -0.011 0.000 1.156 660 A CA 1.366 53.414 52.037 0.018 0.000 0.671 660 A CB -0.363 18.686 19.000 0.081 0.000 0.794 660 A HN 0.476 nan 8.150 nan 0.000 0.459 661 D N -1.798 118.577 120.400 -0.041 0.000 2.369 661 D HA 0.301 4.941 4.640 -0.000 0.000 0.211 661 D C 1.236 177.503 176.300 -0.054 0.000 1.077 661 D CA 0.985 54.955 54.000 -0.049 0.000 0.842 661 D CB 0.477 41.232 40.800 -0.074 0.000 0.947 661 D HN 0.541 nan 8.370 nan 0.000 0.509 662 G N 0.181 108.945 108.800 -0.060 0.000 2.179 662 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.220 662 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.220 662 G C 0.879 175.741 174.900 -0.062 0.000 0.990 662 G CA 0.091 45.159 45.100 -0.054 0.000 0.646 662 G HN 0.746 nan 8.290 nan 0.000 0.517 663 G N -0.285 108.458 108.800 -0.096 0.000 2.601 663 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.252 663 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.252 663 G C 1.091 176.024 174.900 0.055 0.000 1.294 663 G CA 0.335 45.392 45.100 -0.071 0.000 0.912 663 G HN 1.283 nan 8.290 nan 0.000 0.574 664 I N 1.182 121.887 120.570 0.225 0.000 2.502 664 I HA -0.127 4.043 4.170 -0.000 0.000 0.258 664 I C 2.957 179.208 176.117 0.224 0.000 1.172 664 I CA 2.250 63.748 61.300 0.330 0.000 1.430 664 I CB -0.443 37.695 38.000 0.231 0.000 1.086 664 I HN 0.797 nan 8.210 nan 0.000 0.440 665 A N 0.440 123.249 122.820 -0.019 0.000 2.024 665 A HA -0.202 4.117 4.320 -0.000 0.000 0.220 665 A C 2.159 179.911 177.584 0.281 0.000 1.164 665 A CA 1.179 53.181 52.037 -0.059 0.000 0.643 665 A CB -0.456 18.443 19.000 -0.168 0.000 0.806 665 A HN 0.349 nan 8.150 nan 0.000 0.451 666 R N -0.705 119.922 120.500 0.211 0.000 2.280 666 R HA 0.132 4.472 4.340 -0.000 0.000 0.207 666 R C -0.127 176.325 176.300 0.253 0.000 1.043 666 R CA 0.187 56.403 56.100 0.192 0.000 1.006 666 R CB -0.555 29.786 30.300 0.068 0.000 0.885 666 R HN 0.513 nan 8.270 nan 0.000 0.467 667 I N 1.637 122.440 120.570 0.389 0.000 2.379 667 I HA -0.061 4.109 4.170 -0.000 0.000 0.290 667 I C 1.526 177.832 176.117 0.316 0.000 1.063 667 I CA -0.076 61.424 61.300 0.333 0.000 1.351 667 I CB 1.488 39.695 38.000 0.345 0.000 1.410 667 I HN -0.172 nan 8.210 nan 0.000 0.505 668 V N 3.306 123.303 119.914 0.139 0.000 3.661 668 V HA 0.315 4.435 4.120 -0.000 0.000 0.271 668 V C -0.132 176.076 176.094 0.190 0.000 1.315 668 V CA -0.267 62.029 62.300 -0.007 0.000 1.072 668 V CB -0.409 31.314 31.823 -0.167 0.000 0.830 668 V HN 0.765 nan 8.190 nan 0.000 0.443 669 W N 0.087 121.392 121.300 0.009 0.000 3.573 669 W HA 0.763 5.423 4.660 -0.000 0.000 0.306 669 W C -1.308 175.211 176.519 0.000 0.000 1.227 669 W CA -0.604 56.740 57.345 -0.001 0.000 1.212 669 W CB 1.832 31.288 29.460 -0.006 0.000 1.331 669 W HN -0.037 nan 8.180 nan 0.000 0.524 670 M N 5.653 124.856 119.600 -0.662 0.000 2.520 670 M HA 0.318 4.797 4.480 -0.000 0.000 0.280 670 M C -2.554 173.090 176.300 -1.094 0.000 1.232 670 M CA -1.750 53.209 55.300 -0.568 0.000 0.892 670 M CB 3.018 35.444 32.600 -0.291 0.000 1.728 670 M HN 0.037 nan 8.290 nan 0.000 0.475 671 P HA 0.106 nan 4.420 nan 0.000 0.271 671 P C -0.318 176.717 177.300 -0.442 0.000 1.216 671 P CA -0.037 62.602 63.100 -0.768 0.000 0.776 671 P CB 0.664 31.970 31.700 -0.657 0.000 0.881 672 K N 2.484 122.677 120.400 -0.345 0.000 2.103 672 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 672 K C 1.725 178.256 176.600 -0.116 0.000 1.048 672 K CA 2.246 58.410 56.287 -0.205 0.000 0.930 672 K CB -0.548 31.863 32.500 -0.149 0.000 0.716 672 K HN 0.457 nan 8.250 nan 0.000 0.444 673 S N 1.051 116.695 115.700 -0.092 0.000 2.383 673 S HA -0.197 4.273 4.470 -0.000 0.000 0.229 673 S C 1.981 176.575 174.600 -0.011 0.000 1.030 673 S CA 1.200 59.376 58.200 -0.040 0.000 1.002 673 S CB -0.648 62.528 63.200 -0.040 0.000 0.829 673 S HN 0.363 nan 8.310 nan 0.000 0.467 674 L N 1.235 122.424 121.223 -0.058 0.000 1.994 674 L HA -0.123 4.216 4.340 -0.000 0.000 0.208 674 L C 2.704 179.604 176.870 0.051 0.000 1.071 674 L CA 1.749 56.588 54.840 -0.002 0.000 0.745 674 L CB -0.440 41.585 42.059 -0.056 0.000 0.892 674 L HN 0.348 nan 8.230 nan 0.000 0.431 675 K N -0.281 120.101 120.400 -0.030 0.000 2.044 675 K HA -0.239 4.081 4.320 -0.000 0.000 0.210 675 K C 1.674 178.319 176.600 0.075 0.000 1.049 675 K CA 1.973 58.253 56.287 -0.011 0.000 0.927 675 K CB -0.230 32.236 32.500 -0.057 0.000 0.713 675 K HN 0.382 nan 8.250 nan 0.000 0.443 676 D N 0.310 120.752 120.400 0.070 0.000 2.097 676 D HA -0.167 4.473 4.640 -0.000 0.000 0.195 676 D C 1.674 178.055 176.300 0.134 0.000 0.989 676 D CA 0.921 54.972 54.000 0.084 0.000 0.827 676 D CB -0.356 40.467 40.800 0.039 0.000 0.966 676 D HN 0.079 nan 8.370 nan 0.000 0.456 677 F N 0.830 120.773 119.950 -0.012 0.000 2.161 677 F HA -0.086 4.441 4.527 -0.000 0.000 0.300 677 F C 1.824 177.624 175.800 0.001 0.000 1.089 677 F CA 1.152 59.146 58.000 -0.011 0.000 1.282 677 F CB 0.027 39.011 39.000 -0.027 0.000 1.010 677 F HN -0.088 nan 8.300 nan 0.000 0.485 678 L N -0.754 120.481 121.223 0.021 0.000 2.728 678 L HA 0.009 4.348 4.340 -0.000 0.000 0.238 678 L C 2.099 178.926 176.870 -0.073 0.000 1.143 678 L CA -0.043 54.742 54.840 -0.092 0.000 0.937 678 L CB -0.770 41.288 42.059 -0.003 0.000 1.225 678 L HN 0.223 nan 8.230 nan 0.000 0.507 679 H N 1.664 120.677 119.070 -0.094 0.000 2.257 679 H HA -0.250 4.306 4.556 -0.000 0.000 0.292 679 H C 1.158 176.446 175.328 -0.066 0.000 1.075 679 H CA 2.619 58.626 56.048 -0.069 0.000 1.212 679 H CB 0.302 30.029 29.762 -0.059 0.000 1.354 679 H HN 0.313 nan 8.280 nan 0.000 0.497 680 D N 0.227 120.651 120.400 0.040 0.000 2.149 680 D HA -0.118 4.522 4.640 -0.000 0.000 0.198 680 D C 2.307 178.554 176.300 -0.088 0.000 0.990 680 D CA 0.973 54.970 54.000 -0.006 0.000 0.839 680 D CB -0.314 40.501 40.800 0.024 0.000 0.948 680 D HN 0.388 nan 8.370 nan 0.000 0.460 681 E N 0.147 120.287 120.200 -0.101 0.000 2.051 681 E HA -0.094 4.256 4.350 -0.000 0.000 0.192 681 E C 2.288 178.826 176.600 -0.104 0.000 0.991 681 E CA 0.258 56.599 56.400 -0.098 0.000 0.799 681 E CB -0.408 29.226 29.700 -0.110 0.000 0.748 681 E HN 0.088 nan 8.360 nan 0.000 0.449 682 V N 0.005 119.840 119.914 -0.131 0.000 2.343 682 V HA -0.233 3.886 4.120 -0.000 0.000 0.247 682 V C 2.318 178.359 176.094 -0.089 0.000 1.051 682 V CA 1.498 63.736 62.300 -0.103 0.000 1.036 682 V CB -0.460 31.290 31.823 -0.122 0.000 0.654 682 V HN 0.120 nan 8.190 nan 0.000 0.451 683 V N -0.447 119.365 119.914 -0.170 0.000 2.407 683 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 683 V C 2.533 178.588 176.094 -0.066 0.000 1.055 683 V CA 2.094 64.320 62.300 -0.123 0.000 1.049 683 V CB -0.781 30.939 31.823 -0.172 0.000 0.662 683 V HN 0.434 nan 8.190 nan 0.000 0.455 684 R N -0.325 120.136 120.500 -0.066 0.000 2.082 684 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 684 R C 2.681 178.953 176.300 -0.047 0.000 1.136 684 R CA 1.508 57.579 56.100 -0.048 0.000 0.935 684 R CB -0.271 30.002 30.300 -0.046 0.000 0.842 684 R HN 0.334 nan 8.270 nan 0.000 0.430 685 R N 0.040 120.510 120.500 -0.050 0.000 2.091 685 R HA -0.056 4.283 4.340 -0.000 0.000 0.238 685 R C 2.330 178.593 176.300 -0.063 0.000 1.136 685 R CA 1.435 57.505 56.100 -0.051 0.000 0.959 685 R CB -0.786 29.485 30.300 -0.048 0.000 0.856 685 R HN 0.190 nan 8.270 nan 0.000 0.437 686 S N 0.641 116.313 115.700 -0.046 0.000 2.359 686 S HA -0.108 4.361 4.470 -0.000 0.000 0.224 686 S C 2.192 176.744 174.600 -0.080 0.000 1.035 686 S CA 1.441 59.599 58.200 -0.070 0.000 1.018 686 S CB -0.258 62.972 63.200 0.051 0.000 0.876 686 S HN 0.064 nan 8.310 nan 0.000 0.448 687 V N 1.573 121.456 119.914 -0.050 0.000 2.295 687 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 687 V C 2.256 178.316 176.094 -0.056 0.000 1.049 687 V CA 1.797 64.069 62.300 -0.047 0.000 1.024 687 V CB -0.698 31.105 31.823 -0.033 0.000 0.648 687 V HN 0.462 nan 8.190 nan 0.000 0.447 688 E N -0.374 119.792 120.200 -0.056 0.000 2.273 688 E HA -0.221 4.129 4.350 -0.000 0.000 0.198 688 E C 1.563 178.122 176.600 -0.068 0.000 1.002 688 E CA 1.211 57.578 56.400 -0.055 0.000 0.828 688 E CB -0.010 29.660 29.700 -0.049 0.000 0.747 688 E HN 0.672 nan 8.360 nan 0.000 0.491 689 E N -1.269 118.876 120.200 -0.092 0.000 2.624 689 E HA 0.168 4.518 4.350 -0.000 0.000 0.210 689 E C 0.321 176.848 176.600 -0.122 0.000 0.997 689 E CA 0.157 56.492 56.400 -0.109 0.000 0.999 689 E CB 1.229 30.847 29.700 -0.136 0.000 1.040 689 E HN 0.259 nan 8.360 nan 0.000 0.469 690 G N 1.627 110.367 108.800 -0.101 0.000 2.249 690 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.273 690 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.273 690 G C 0.640 175.472 174.900 -0.113 0.000 1.036 690 G CA 0.334 45.381 45.100 -0.088 0.000 0.824 690 G HN 0.352 nan 8.290 nan 0.000 0.504 691 L N 0.058 121.182 121.223 -0.165 0.000 2.592 691 L HA 0.456 4.796 4.340 -0.000 0.000 0.227 691 L C 1.600 178.422 176.870 -0.079 0.000 1.127 691 L CA 0.371 55.083 54.840 -0.215 0.000 0.884 691 L CB -0.362 41.377 42.059 -0.533 0.000 1.065 691 L HN 1.036 nan 8.230 nan 0.000 0.457 692 G N 1.490 110.263 108.800 -0.045 0.000 2.716 692 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.686 692 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.686 692 G C 0.535 175.454 174.900 0.032 0.000 1.337 692 G CA 0.027 45.127 45.100 0.000 0.000 0.829 692 G HN 0.554 nan 8.290 nan 0.000 0.599 693 E N -0.242 119.969 120.200 0.019 0.000 2.347 693 E HA -0.054 4.296 4.350 -0.000 0.000 0.196 693 E C 0.917 177.535 176.600 0.030 0.000 1.008 693 E CA 1.134 57.545 56.400 0.018 0.000 0.852 693 E CB 0.121 29.825 29.700 0.006 0.000 0.783 693 E HN 0.433 nan 8.360 nan 0.000 0.505 694 D N 0.229 120.654 120.400 0.042 0.000 2.349 694 D HA -0.029 4.611 4.640 -0.000 0.000 0.224 694 D C 1.063 177.387 176.300 0.039 0.000 1.029 694 D CA 0.050 54.070 54.000 0.033 0.000 0.879 694 D CB -0.133 40.681 40.800 0.023 0.000 0.906 694 D HN 0.208 nan 8.370 nan 0.000 0.528 695 F N 1.762 121.667 119.950 -0.075 0.000 2.120 695 F HA -0.184 4.342 4.527 -0.000 0.000 0.300 695 F C 1.947 177.702 175.800 -0.075 0.000 1.095 695 F CA 0.924 58.863 58.000 -0.102 0.000 1.249 695 F CB -0.359 38.571 39.000 -0.118 0.000 0.995 695 F HN -0.085 nan 8.300 nan 0.000 0.480 696 I N 0.199 120.618 120.570 -0.253 0.000 2.423 696 I HA -0.308 3.862 4.170 -0.000 0.000 0.254 696 I C 1.340 177.319 176.117 -0.231 0.000 1.151 696 I CA 1.844 62.952 61.300 -0.319 0.000 1.421 696 I CB -0.422 37.461 38.000 -0.195 0.000 1.079 696 I HN 0.111 nan 8.210 nan 0.000 0.431 697 D N 0.436 120.761 120.400 -0.124 0.000 2.348 697 D HA -0.071 4.568 4.640 -0.000 0.000 0.211 697 D C 1.872 178.193 176.300 0.035 0.000 0.998 697 D CA 0.591 54.581 54.000 -0.017 0.000 0.873 697 D CB 0.076 40.896 40.800 0.033 0.000 0.925 697 D HN 0.423 nan 8.370 nan 0.000 0.524 698 K N 0.296 120.626 120.400 -0.116 0.000 2.228 698 K HA 0.113 4.433 4.320 -0.000 0.000 0.202 698 K C 0.889 177.547 176.600 0.096 0.000 1.051 698 K CA 0.262 56.507 56.287 -0.070 0.000 0.960 698 K CB 0.530 32.932 32.500 -0.165 0.000 0.743 698 K HN 0.109 nan 8.250 nan 0.000 0.458 699 I N 2.517 123.002 120.570 -0.142 0.000 2.587 699 I HA -0.022 4.148 4.170 -0.000 0.000 0.284 699 I C 0.486 176.630 176.117 0.045 0.000 1.134 699 I CA -0.583 60.707 61.300 -0.017 0.000 1.410 699 I CB 0.560 38.428 38.000 -0.220 0.000 1.392 699 I HN 0.097 nan 8.210 nan 0.000 0.545 700 A N 5.788 128.686 122.820 0.130 0.000 2.406 700 A HA 0.342 4.662 4.320 -0.000 0.000 0.243 700 A C -0.209 177.144 177.584 -0.385 0.000 1.082 700 A CA -0.106 51.923 52.037 -0.013 0.000 0.786 700 A CB 0.253 19.375 19.000 0.203 0.000 1.029 700 A HN 0.865 nan 8.150 nan 0.000 0.495 701 D N -1.800 118.315 120.400 -0.476 0.000 2.744 701 D HA 0.307 4.946 4.640 -0.000 0.000 0.304 701 D C 0.726 176.839 176.300 -0.312 0.000 1.179 701 D CA -0.022 53.509 54.000 -0.782 0.000 1.024 701 D CB 0.255 40.725 40.800 -0.551 0.000 1.453 701 D HN 0.442 nan 8.370 nan 0.000 0.529 702 E N -0.363 119.714 120.200 -0.205 0.000 2.338 702 E HA -0.196 4.154 4.350 -0.000 0.000 0.197 702 E C 1.237 177.873 176.600 0.060 0.000 1.007 702 E CA 1.694 58.191 56.400 0.161 0.000 0.849 702 E CB -0.675 29.177 29.700 0.254 0.000 0.774 702 E HN 0.598 nan 8.360 nan 0.000 0.506 703 T N -1.315 113.211 114.554 -0.047 0.000 3.085 703 T HA 0.032 4.381 4.350 -0.000 0.000 0.263 703 T C 1.786 176.435 174.700 -0.085 0.000 1.127 703 T CA 0.282 62.350 62.100 -0.054 0.000 1.103 703 T CB -0.038 68.784 68.868 -0.077 0.000 0.921 703 T HN 0.049 nan 8.240 nan 0.000 0.510 704 I N 1.255 121.749 120.570 -0.127 0.000 2.556 704 I HA 0.432 4.601 4.170 -0.000 0.000 0.251 704 I C 1.548 177.646 176.117 -0.032 0.000 1.105 704 I CA 0.732 61.920 61.300 -0.186 0.000 1.436 704 I CB -1.156 36.590 38.000 -0.423 0.000 1.139 704 I HN 0.569 nan 8.210 nan 0.000 0.438 705 G N -0.100 108.752 108.800 0.086 0.000 2.338 705 G HA2 0.319 4.279 3.960 -0.000 0.000 0.295 705 G HA3 0.319 4.279 3.960 -0.000 0.000 0.295 705 G C -0.081 174.966 174.900 0.246 0.000 1.461 705 G CA 0.313 45.491 45.100 0.131 0.000 0.817 705 G HN 0.015 nan 8.290 nan 0.000 0.556 706 T N -2.830 111.797 114.554 0.121 0.000 3.044 706 T HA 0.426 4.775 4.350 -0.000 0.000 0.260 706 T C 0.909 175.526 174.700 -0.139 0.000 1.019 706 T CA 1.060 63.175 62.100 0.025 0.000 0.921 706 T CB 0.160 69.064 68.868 0.061 0.000 1.053 706 T HN 1.333 nan 8.240 nan 0.000 0.533 707 T N -1.324 113.187 114.554 -0.072 0.000 2.908 707 T HA 0.606 4.956 4.350 -0.000 0.000 0.290 707 T C 1.198 175.859 174.700 -0.064 0.000 1.034 707 T CA -0.621 61.430 62.100 -0.082 0.000 1.010 707 T CB 1.851 70.699 68.868 -0.033 0.000 1.068 707 T HN -0.186 nan 8.240 nan 0.000 0.481 708 V N 1.244 121.117 119.914 -0.069 0.000 2.392 708 V HA -0.156 3.964 4.120 -0.000 0.000 0.249 708 V C 2.503 178.597 176.094 -0.000 0.000 1.059 708 V CA 2.389 64.668 62.300 -0.036 0.000 1.051 708 V CB -0.921 30.878 31.823 -0.039 0.000 0.658 708 V HN 1.059 nan 8.190 nan 0.000 0.455 709 D N -0.245 120.154 120.400 -0.002 0.000 2.149 709 D HA -0.184 4.455 4.640 -0.000 0.000 0.198 709 D C 2.202 178.521 176.300 0.031 0.000 0.990 709 D CA 1.588 55.596 54.000 0.013 0.000 0.839 709 D CB 0.035 40.840 40.800 0.008 0.000 0.948 709 D HN 0.619 nan 8.370 nan 0.000 0.460 710 E N -0.556 119.664 120.200 0.034 0.000 2.060 710 E HA -0.014 4.336 4.350 -0.000 0.000 0.189 710 E C 2.372 179.023 176.600 0.085 0.000 0.974 710 E CA 0.763 57.194 56.400 0.052 0.000 0.808 710 E CB -0.101 29.626 29.700 0.046 0.000 0.768 710 E HN 0.519 nan 8.360 nan 0.000 0.453 711 I N -0.675 119.951 120.570 0.094 0.000 2.617 711 I HA -0.089 4.081 4.170 -0.000 0.000 0.256 711 I C 2.217 178.438 176.117 0.173 0.000 1.167 711 I CA 0.512 61.906 61.300 0.157 0.000 1.469 711 I CB -0.010 38.108 38.000 0.197 0.000 1.098 711 I HN 0.000 nan 8.210 nan 0.000 0.436 712 L N 2.263 123.548 121.223 0.102 0.000 2.017 712 L HA 0.056 4.396 4.340 -0.000 0.000 0.208 712 L C -0.401 176.522 176.870 0.088 0.000 1.073 712 L CA 2.175 57.061 54.840 0.078 0.000 0.745 712 L CB -1.810 40.273 42.059 0.040 0.000 0.894 712 L HN 0.147 nan 8.230 nan 0.000 0.432 713 P HA -0.229 nan 4.420 nan 0.000 0.216 713 P C 1.322 178.692 177.300 0.117 0.000 1.150 713 P CA 1.474 64.627 63.100 0.088 0.000 0.837 713 P CB -0.250 31.502 31.700 0.087 0.000 0.786 714 Y N 0.415 120.740 120.300 0.042 0.000 2.163 714 Y HA -0.157 4.393 4.550 -0.000 0.000 0.288 714 Y C 2.077 178.012 175.900 0.059 0.000 1.136 714 Y CA 1.370 59.499 58.100 0.047 0.000 1.147 714 Y CB -1.070 37.422 38.460 0.053 0.000 0.987 714 Y HN -0.233 nan 8.280 nan 0.000 0.509 715 L N 0.196 121.476 121.223 0.095 0.000 1.990 715 L HA -0.284 4.056 4.340 -0.000 0.000 0.213 715 L C 2.523 179.384 176.870 -0.015 0.000 1.072 715 L CA 1.985 56.845 54.840 0.033 0.000 0.755 715 L CB -0.769 41.329 42.059 0.065 0.000 0.889 715 L HN 0.299 nan 8.230 nan 0.000 0.432 716 E N -0.058 120.143 120.200 0.001 0.000 2.070 716 E HA -0.304 4.046 4.350 -0.000 0.000 0.197 716 E C 2.036 178.612 176.600 -0.040 0.000 1.004 716 E CA 1.495 57.893 56.400 -0.003 0.000 0.805 716 E CB -0.358 29.347 29.700 0.009 0.000 0.744 716 E HN 0.546 nan 8.360 nan 0.000 0.451 717 E N 0.982 121.136 120.200 -0.076 0.000 2.077 717 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 717 E C 1.645 178.158 176.600 -0.146 0.000 0.989 717 E CA 0.873 57.216 56.400 -0.095 0.000 0.800 717 E CB 0.177 29.827 29.700 -0.084 0.000 0.746 717 E HN 0.059 nan 8.360 nan 0.000 0.452 718 K N -0.457 119.788 120.400 -0.259 0.000 2.444 718 K HA 0.044 4.363 4.320 -0.000 0.000 0.193 718 K C 0.588 177.127 176.600 -0.101 0.000 1.024 718 K CA 0.600 56.745 56.287 -0.237 0.000 1.077 718 K CB 0.538 32.774 32.500 -0.441 0.000 0.833 718 K HN 0.260 nan 8.250 nan 0.000 0.517 719 G N 3.240 112.009 108.800 -0.052 0.000 2.372 719 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.297 719 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.297 719 G C -0.167 174.770 174.900 0.061 0.000 1.005 719 G CA 0.288 45.392 45.100 0.008 0.000 1.173 719 G HN 0.505 nan 8.290 nan 0.000 0.511 720 H N 1.608 120.682 119.070 0.006 0.000 3.004 720 H HA 0.128 4.684 4.556 -0.000 0.000 0.316 720 H C -0.471 174.914 175.328 0.095 0.000 1.014 720 H CA -0.739 55.358 56.048 0.082 0.000 1.454 720 H CB 1.333 31.143 29.762 0.080 0.000 1.472 720 H HN 0.217 nan 8.280 nan 0.000 0.571 721 P HA -0.156 nan 4.420 nan 0.000 0.218 721 P C 1.217 178.648 177.300 0.218 0.000 1.148 721 P CA 1.572 64.745 63.100 0.122 0.000 0.822 721 P CB 0.019 31.703 31.700 -0.027 0.000 0.784 722 A N 0.687 123.785 122.820 0.464 0.000 1.917 722 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 722 A C 2.378 180.034 177.584 0.120 0.000 1.182 722 A CA 1.661 53.846 52.037 0.247 0.000 0.633 722 A CB -1.702 17.399 19.000 0.167 0.000 0.819 722 A HN 0.167 nan 8.150 nan 0.000 0.448 723 L N -0.385 120.912 121.223 0.123 0.000 2.187 723 L HA -0.137 4.203 4.340 -0.000 0.000 0.213 723 L C 1.959 178.856 176.870 0.046 0.000 1.100 723 L CA 1.654 56.531 54.840 0.061 0.000 0.765 723 L CB -0.635 41.461 42.059 0.062 0.000 0.904 723 L HN 0.675 nan 8.230 nan 0.000 0.437 724 T N -5.056 109.529 114.554 0.053 0.000 3.252 724 T HA 0.386 4.736 4.350 -0.000 0.000 0.286 724 T C 0.339 175.052 174.700 0.022 0.000 1.013 724 T CA -0.339 61.779 62.100 0.030 0.000 0.914 724 T CB 0.182 69.065 68.868 0.025 0.000 1.131 724 T HN -0.049 nan 8.240 nan 0.000 0.529 725 M N 1.698 121.315 119.600 0.027 0.000 2.219 725 M HA 0.417 4.897 4.480 -0.000 0.000 0.280 725 M C -0.227 176.077 176.300 0.007 0.000 1.189 725 M CA -0.661 54.647 55.300 0.014 0.000 1.010 725 M CB 0.367 32.978 32.600 0.019 0.000 1.422 725 M HN 0.082 nan 8.290 nan 0.000 0.504 726 D N 0.984 121.385 120.400 0.001 0.000 2.378 726 D HA 0.134 4.774 4.640 -0.000 0.000 0.238 726 D C -2.399 173.900 176.300 -0.002 0.000 1.180 726 D CA -0.426 53.574 54.000 -0.002 0.000 0.895 726 D CB -0.266 40.531 40.800 -0.005 0.000 1.192 726 D HN 0.192 nan 8.370 nan 0.000 0.438 727 P HA 0.070 nan 4.420 nan 0.000 0.269 727 P C 0.485 177.781 177.300 -0.007 0.000 1.263 727 P CA -0.033 63.064 63.100 -0.005 0.000 0.813 727 P CB 0.362 32.060 31.700 -0.003 0.000 0.868 728 I N 2.934 123.496 120.570 -0.014 0.000 2.335 728 I HA -0.246 3.924 4.170 -0.000 0.000 0.251 728 I C 1.461 177.569 176.117 -0.014 0.000 1.129 728 I CA 1.517 62.806 61.300 -0.018 0.000 1.402 728 I CB 0.068 38.049 38.000 -0.033 0.000 1.069 728 I HN 0.208 nan 8.210 nan 0.000 0.424 729 M N 0.341 119.925 119.600 -0.026 0.000 2.358 729 M HA -0.128 4.351 4.480 -0.000 0.000 0.264 729 M C 2.127 178.449 176.300 0.037 0.000 1.064 729 M CA 1.376 56.660 55.300 -0.027 0.000 1.093 729 M CB -1.242 31.326 32.600 -0.052 0.000 1.401 729 M HN 0.313 nan 8.290 nan 0.000 0.440 730 R N -1.109 119.408 120.500 0.028 0.000 2.115 730 R HA -0.006 4.333 4.340 -0.000 0.000 0.230 730 R C 2.164 178.494 176.300 0.049 0.000 1.111 730 R CA 1.038 57.161 56.100 0.037 0.000 0.976 730 R CB -0.786 29.525 30.300 0.018 0.000 0.870 730 R HN 0.272 nan 8.270 nan 0.000 0.445 731 S N 0.236 115.964 115.700 0.047 0.000 2.462 731 S HA -0.152 4.318 4.470 -0.000 0.000 0.243 731 S C 0.739 175.391 174.600 0.088 0.000 1.003 731 S CA 0.591 58.820 58.200 0.049 0.000 0.970 731 S CB -0.468 62.755 63.200 0.038 0.000 0.762 731 S HN 0.355 nan 8.310 nan 0.000 0.510 732 H N 1.908 120.973 119.070 -0.008 0.000 3.004 732 H HA 0.154 4.710 4.556 -0.000 0.000 0.267 732 H C -0.763 174.568 175.328 0.006 0.000 1.165 732 H CA 0.018 56.065 56.048 -0.002 0.000 1.450 732 H CB 0.016 29.777 29.762 -0.001 0.000 1.488 732 H HN 0.064 nan 8.280 nan 0.000 0.478 733 T N 4.350 118.772 114.554 -0.220 0.000 2.744 733 T HA 0.092 4.442 4.350 -0.000 0.000 0.291 733 T C 0.174 174.682 174.700 -0.322 0.000 0.957 733 T CA -0.717 61.250 62.100 -0.222 0.000 1.002 733 T CB 0.731 69.536 68.868 -0.104 0.000 0.919 733 T HN 0.531 nan 8.240 nan 0.000 0.468 734 S N 3.996 119.528 115.700 -0.279 0.000 2.558 734 S HA 0.052 4.521 4.470 -0.000 0.000 0.293 734 S C 0.869 175.413 174.600 -0.093 0.000 1.292 734 S CA -0.762 57.329 58.200 -0.183 0.000 1.063 734 S CB 0.174 63.314 63.200 -0.100 0.000 0.831 734 S HN 0.792 nan 8.310 nan 0.000 0.499 735 R N 1.125 121.595 120.500 -0.049 0.000 2.698 735 R HA 0.457 4.797 4.340 -0.000 0.000 0.266 735 R C 0.449 176.754 176.300 0.008 0.000 1.026 735 R CA 0.033 56.129 56.100 -0.006 0.000 1.102 735 R CB -0.455 29.856 30.300 0.019 0.000 0.978 735 R HN 1.055 nan 8.270 nan 0.000 0.436 736 G N 0.792 109.611 108.800 0.032 0.000 2.770 736 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.686 736 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.686 736 G C -0.459 174.486 174.900 0.074 0.000 1.180 736 G CA -0.213 44.922 45.100 0.058 0.000 0.767 736 G HN 1.152 nan 8.290 nan 0.000 0.646 737 H N 0.000 119.076 119.070 0.011 0.000 2.539 737 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 737 H CA 0.000 56.051 56.048 0.006 0.000 1.023 737 H CB 0.000 29.767 29.762 0.007 0.000 1.292 737 H HN 0.000 nan 8.280 nan 0.000 0.496