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 1hwl_1_B DATA FIRST_RESID 463 DATA SEQUENCE SDAEIIQLVN AKHIPAYKLE TLIETHERGV SIRRQLLSKK LSEPSSLQYL DATA SEQUENCE PYRDYNYSLV MGACCENVIG YMPIPVGVAG PLCLDEKEFQ VPMATTEGCL DATA SEQUENCE VASTNRGCRA IGLGGGASSR VLADGMTRGP VVRLPRACDS AEVKAWLETS DATA SEQUENCE EGFAVIKEAF DSTSRFARLQ KLHTSIAGRN LYIRFQSRSG DAMGMNMISK DATA SEQUENCE GTEKALSKLH EYFPEMQILA VSGNYCTDKK PAAINWIEGR GKSVVCEAVI DATA SEQUENCE PAKVVREVLK TTTEAMIEVN INKNLVGSAM AGSIGGYNAH AANIVTAIYI DATA SEQUENCE ACGQDAAQNV GSSNCITLME ASGPTNEDLY ISCTMPSIEI GTVGGGTNLL DATA SEQUENCE PQQACLQMLG VQGACKDNPG ENARQLARIV CGTVMAGELS LMAALAAG 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 463 S HA 0.000 nan 4.470 nan 0.000 0.327 463 S C 0.000 174.603 174.600 0.004 0.000 1.055 463 S CA 0.000 58.203 58.200 0.005 0.000 1.107 463 S CB 0.000 63.202 63.200 0.003 0.000 0.593 464 D N 3.513 123.917 120.400 0.006 0.000 2.126 464 D HA -0.087 4.553 4.640 -0.000 0.000 0.190 464 D C 2.326 178.625 176.300 -0.001 0.000 1.001 464 D CA 2.308 56.311 54.000 0.003 0.000 0.841 464 D CB -0.441 40.362 40.800 0.006 0.000 0.949 464 D HN 0.761 nan 8.370 nan 0.000 0.446 465 A N 0.994 123.813 122.820 -0.001 0.000 1.917 465 A HA -0.277 4.042 4.320 -0.000 0.000 0.219 465 A C 1.995 179.578 177.584 -0.002 0.000 1.182 465 A CA 2.290 54.325 52.037 -0.003 0.000 0.633 465 A CB -0.766 18.233 19.000 -0.002 0.000 0.819 465 A HN 0.540 nan 8.150 nan 0.000 0.448 466 E N -0.443 119.757 120.200 -0.000 0.000 2.285 466 E HA -0.011 4.339 4.350 -0.000 0.000 0.194 466 E C 1.766 178.367 176.600 0.002 0.000 0.997 466 E CA 0.865 57.266 56.400 0.002 0.000 0.845 466 E CB -0.359 29.343 29.700 0.002 0.000 0.782 466 E HN 0.671 nan 8.360 nan 0.000 0.491 467 I N 1.132 121.702 120.570 -0.000 0.000 2.439 467 I HA -0.167 4.003 4.170 -0.000 0.000 0.251 467 I C 2.380 178.495 176.117 -0.003 0.000 1.139 467 I CA 0.835 62.135 61.300 -0.001 0.000 1.438 467 I CB -0.127 37.871 38.000 -0.003 0.000 1.085 467 I HN 0.102 nan 8.210 nan 0.000 0.427 468 I N 0.376 120.942 120.570 -0.006 0.000 2.286 468 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 468 I C 2.624 178.736 176.117 -0.007 0.000 1.104 468 I CA 1.141 62.435 61.300 -0.011 0.000 1.397 468 I CB -0.192 37.799 38.000 -0.015 0.000 1.072 468 I HN 0.235 nan 8.210 nan 0.000 0.417 469 Q N 0.919 120.718 119.800 -0.002 0.000 2.167 469 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 469 Q C 1.996 178.005 176.000 0.014 0.000 0.970 469 Q CA 1.580 57.384 55.803 0.002 0.000 0.855 469 Q CB -0.186 28.555 28.738 0.004 0.000 0.911 469 Q HN 0.359 nan 8.270 nan 0.000 0.438 470 L N -1.119 120.117 121.223 0.022 0.000 2.156 470 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 470 L C 1.977 178.880 176.870 0.056 0.000 1.095 470 L CA 0.978 55.848 54.840 0.050 0.000 0.770 470 L CB -0.225 41.853 42.059 0.032 0.000 0.914 470 L HN 0.102 nan 8.230 nan 0.000 0.439 471 V N -0.654 119.271 119.914 0.018 0.000 2.323 471 V HA -0.157 3.963 4.120 -0.000 0.000 0.244 471 V C 1.543 177.626 176.094 -0.019 0.000 1.041 471 V CA 1.244 63.544 62.300 -0.001 0.000 1.025 471 V CB -0.634 31.177 31.823 -0.020 0.000 0.656 471 V HN 0.438 nan 8.190 nan 0.000 0.451 472 N N 0.652 119.340 118.700 -0.019 0.000 2.535 472 N HA 0.065 4.805 4.740 -0.000 0.000 0.203 472 N C 0.871 176.354 175.510 -0.044 0.000 1.301 472 N CA 0.847 53.878 53.050 -0.031 0.000 0.859 472 N CB 0.330 38.802 38.487 -0.024 0.000 1.055 472 N HN 0.523 nan 8.380 nan 0.000 0.457 473 A N -0.192 122.594 122.820 -0.056 0.000 2.508 473 A HA 0.181 4.501 4.320 -0.000 0.000 0.257 473 A C 0.899 178.326 177.584 -0.262 0.000 1.226 473 A CA -0.245 51.721 52.037 -0.119 0.000 0.947 473 A CB 0.223 19.206 19.000 -0.028 0.000 1.079 473 A HN 0.154 nan 8.150 nan 0.000 0.531 474 K N -1.223 119.081 120.400 -0.159 0.000 3.407 474 K HA -0.285 4.035 4.320 -0.000 0.000 0.312 474 K C 0.497 177.007 176.600 -0.149 0.000 1.302 474 K CA 1.480 57.676 56.287 -0.152 0.000 0.931 474 K CB -1.880 30.525 32.500 -0.157 0.000 1.257 474 K HN 0.840 nan 8.250 nan 0.000 0.454 475 H N -0.469 118.577 119.070 -0.040 0.000 2.436 475 H HA 0.158 4.714 4.556 -0.000 0.000 0.294 475 H C 0.731 176.024 175.328 -0.057 0.000 1.048 475 H CA 1.003 57.026 56.048 -0.041 0.000 1.353 475 H CB 0.283 30.026 29.762 -0.032 0.000 1.414 475 H HN 0.122 nan 8.280 nan 0.000 0.536 476 I N 0.840 121.435 120.570 0.042 0.000 2.545 476 I HA 0.291 4.461 4.170 -0.000 0.000 0.292 476 I C -2.494 173.553 176.117 -0.117 0.000 1.040 476 I CA -2.453 58.823 61.300 -0.039 0.000 1.068 476 I CB 2.427 40.406 38.000 -0.035 0.000 1.251 476 I HN -0.195 nan 8.210 nan 0.000 0.424 477 P HA 0.221 nan 4.420 nan 0.000 0.281 477 P C 0.522 177.589 177.300 -0.388 0.000 1.252 477 P CA -0.293 62.573 63.100 -0.390 0.000 0.778 477 P CB 1.436 32.697 31.700 -0.732 0.000 0.895 478 A N 3.818 126.498 122.820 -0.234 0.000 1.985 478 A HA -0.264 4.056 4.320 -0.000 0.000 0.223 478 A C 1.613 179.162 177.584 -0.059 0.000 1.189 478 A CA 2.188 54.161 52.037 -0.107 0.000 0.658 478 A CB -1.859 17.125 19.000 -0.026 0.000 0.820 478 A HN 0.766 nan 8.150 nan 0.000 0.464 479 Y N -1.928 118.367 120.300 -0.008 0.000 2.578 479 Y HA 0.343 4.895 4.550 0.003 0.000 0.297 479 Y C 1.187 177.086 175.900 -0.001 0.000 1.176 479 Y CA 0.591 58.686 58.100 -0.008 0.000 1.315 479 Y CB -0.266 38.191 38.460 -0.006 0.000 1.031 479 Y HN 0.142 nan 8.280 nan 0.000 0.524 480 K N 0.925 121.265 120.400 -0.100 0.000 2.675 480 K HA 0.265 4.585 4.320 -0.000 0.000 0.213 480 K C 0.848 177.443 176.600 -0.008 0.000 1.074 480 K CA -0.110 56.159 56.287 -0.031 0.000 1.172 480 K CB 0.075 32.498 32.500 -0.127 0.000 0.927 480 K HN 0.433 nan 8.250 nan 0.000 0.471 481 L N 0.199 121.428 121.223 0.010 0.000 2.044 481 L HA -0.148 4.191 4.340 -0.000 0.000 0.205 481 L C 1.627 178.522 176.870 0.041 0.000 1.075 481 L CA 1.334 56.181 54.840 0.013 0.000 0.747 481 L CB -0.085 41.976 42.059 0.004 0.000 0.903 481 L HN 0.166 nan 8.230 nan 0.000 0.435 482 E N -0.270 119.973 120.200 0.072 0.000 2.265 482 E HA -0.141 4.208 4.350 -0.000 0.000 0.196 482 E C 1.445 178.104 176.600 0.099 0.000 0.996 482 E CA 1.261 57.737 56.400 0.126 0.000 0.832 482 E CB -0.176 29.638 29.700 0.191 0.000 0.756 482 E HN 0.434 nan 8.360 nan 0.000 0.491 483 T N -1.436 113.160 114.554 0.071 0.000 3.500 483 T HA 0.238 4.588 4.350 -0.000 0.000 0.244 483 T C 0.687 175.404 174.700 0.029 0.000 0.962 483 T CA -0.043 62.089 62.100 0.053 0.000 0.932 483 T CB 0.094 68.993 68.868 0.051 0.000 1.096 483 T HN -0.048 nan 8.240 nan 0.000 0.617 484 L N -0.935 120.305 121.223 0.027 0.000 1.382 484 L HA 0.466 4.806 4.340 -0.000 0.000 0.119 484 L C -0.055 176.821 176.870 0.010 0.000 1.393 484 L CA 0.106 54.952 54.840 0.011 0.000 1.170 484 L CB -0.149 41.911 42.059 0.002 0.000 2.429 484 L HN 0.312 nan 8.230 nan 0.000 0.470 485 I N 1.864 122.445 120.570 0.018 0.000 2.683 485 I HA -0.058 4.112 4.170 -0.000 0.000 0.286 485 I C 0.799 176.920 176.117 0.007 0.000 1.175 485 I CA 0.227 61.536 61.300 0.016 0.000 1.429 485 I CB 0.659 38.675 38.000 0.026 0.000 1.371 485 I HN 0.310 nan 8.210 nan 0.000 0.569 486 E N 2.648 122.845 120.200 -0.004 0.000 2.533 486 E HA -0.068 4.282 4.350 -0.000 0.000 0.201 486 E C 0.163 176.738 176.600 -0.041 0.000 1.097 486 E CA 0.433 56.820 56.400 -0.022 0.000 0.887 486 E CB 0.016 29.707 29.700 -0.015 0.000 0.855 486 E HN 0.582 nan 8.360 nan 0.000 0.540 487 T N -1.848 112.690 114.554 -0.028 0.000 3.012 487 T HA 0.139 4.489 4.350 -0.000 0.000 0.330 487 T C 0.042 174.772 174.700 0.052 0.000 1.321 487 T CA -0.808 61.272 62.100 -0.034 0.000 1.067 487 T CB 0.784 69.659 68.868 0.011 0.000 1.235 487 T HN -0.073 nan 8.240 nan 0.000 0.479 488 H N 2.035 121.140 119.070 0.059 0.000 2.270 488 H HA 0.038 4.596 4.556 0.002 0.000 0.299 488 H C 1.947 177.263 175.328 -0.019 0.000 1.077 488 H CA 2.231 58.306 56.048 0.045 0.000 1.294 488 H CB -0.111 29.736 29.762 0.141 0.000 1.371 488 H HN 0.826 nan 8.280 nan 0.000 0.491 489 E N 0.716 121.051 120.200 0.226 0.000 2.118 489 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 489 E C 2.425 179.114 176.600 0.147 0.000 0.992 489 E CA 0.924 57.435 56.400 0.185 0.000 0.804 489 E CB 0.110 29.981 29.700 0.284 0.000 0.741 489 E HN 0.237 nan 8.360 nan 0.000 0.458 490 R N -0.499 120.072 120.500 0.118 0.000 2.115 490 R HA -0.074 4.265 4.340 -0.000 0.000 0.230 490 R C 2.297 178.626 176.300 0.048 0.000 1.111 490 R CA 1.259 57.413 56.100 0.090 0.000 0.976 490 R CB -0.358 29.982 30.300 0.066 0.000 0.870 490 R HN 0.249 nan 8.270 nan 0.000 0.445 491 G N 0.042 108.865 108.800 0.037 0.000 2.421 491 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.216 491 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.216 491 G C 1.364 176.235 174.900 -0.049 0.000 1.171 491 G CA 0.875 45.979 45.100 0.007 0.000 0.775 491 G HN 0.206 nan 8.290 nan 0.000 0.543 492 V N 0.840 120.694 119.914 -0.100 0.000 2.332 492 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 492 V C 3.035 179.022 176.094 -0.179 0.000 1.055 492 V CA 2.257 64.457 62.300 -0.167 0.000 1.038 492 V CB -0.511 31.157 31.823 -0.259 0.000 0.651 492 V HN 0.492 nan 8.190 nan 0.000 0.450 493 S N -0.430 115.211 115.700 -0.098 0.000 2.370 493 S HA -0.169 4.301 4.470 -0.000 0.000 0.226 493 S C 1.912 176.432 174.600 -0.133 0.000 1.033 493 S CA 1.850 59.954 58.200 -0.160 0.000 1.011 493 S CB -0.348 62.904 63.200 0.087 0.000 0.852 493 S HN 0.522 nan 8.310 nan 0.000 0.457 494 I N 0.788 121.317 120.570 -0.069 0.000 2.252 494 I HA -0.113 4.057 4.170 -0.000 0.000 0.245 494 I C 2.792 178.865 176.117 -0.073 0.000 1.102 494 I CA 1.273 62.539 61.300 -0.056 0.000 1.385 494 I CB -0.341 37.642 38.000 -0.028 0.000 1.064 494 I HN 0.296 nan 8.210 nan 0.000 0.414 495 R N 1.158 121.610 120.500 -0.081 0.000 2.105 495 R HA -0.172 4.168 4.340 -0.000 0.000 0.239 495 R C 2.432 178.673 176.300 -0.098 0.000 1.135 495 R CA 1.478 57.533 56.100 -0.075 0.000 0.967 495 R CB -0.083 30.178 30.300 -0.066 0.000 0.861 495 R HN 0.249 nan 8.270 nan 0.000 0.442 496 R N -0.091 120.317 120.500 -0.155 0.000 2.081 496 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 496 R C 2.484 178.705 176.300 -0.132 0.000 1.131 496 R CA 1.973 57.965 56.100 -0.180 0.000 0.960 496 R CB -0.221 29.887 30.300 -0.319 0.000 0.856 496 R HN 0.421 nan 8.270 nan 0.000 0.436 497 Q N 0.472 120.202 119.800 -0.118 0.000 2.084 497 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 497 Q C 2.269 178.233 176.000 -0.060 0.000 0.978 497 Q CA 1.241 56.995 55.803 -0.080 0.000 0.844 497 Q CB -0.136 28.564 28.738 -0.064 0.000 0.898 497 Q HN 0.337 nan 8.270 nan 0.000 0.426 498 L N 0.189 121.378 121.223 -0.056 0.000 2.012 498 L HA -0.222 4.117 4.340 -0.000 0.000 0.210 498 L C 2.386 179.232 176.870 -0.040 0.000 1.073 498 L CA 0.672 55.486 54.840 -0.043 0.000 0.748 498 L CB -0.429 41.607 42.059 -0.039 0.000 0.891 498 L HN 0.265 nan 8.230 nan 0.000 0.431 499 L N -0.707 120.487 121.223 -0.047 0.000 2.046 499 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 499 L C 2.585 179.431 176.870 -0.041 0.000 1.077 499 L CA 1.753 56.569 54.840 -0.041 0.000 0.747 499 L CB -0.557 41.473 42.059 -0.048 0.000 0.896 499 L HN 0.094 nan 8.230 nan 0.000 0.432 500 S N -0.390 115.279 115.700 -0.051 0.000 2.400 500 S HA -0.170 4.300 4.470 -0.000 0.000 0.232 500 S C 1.860 176.439 174.600 -0.034 0.000 1.025 500 S CA 1.103 59.275 58.200 -0.046 0.000 0.993 500 S CB -0.328 62.839 63.200 -0.056 0.000 0.808 500 S HN 0.394 nan 8.310 nan 0.000 0.478 501 K N 1.224 121.605 120.400 -0.032 0.000 2.362 501 K HA 0.057 4.377 4.320 -0.000 0.000 0.200 501 K C 1.409 177.997 176.600 -0.021 0.000 1.046 501 K CA 0.832 57.104 56.287 -0.025 0.000 0.952 501 K CB -0.089 32.397 32.500 -0.025 0.000 0.753 501 K HN 0.364 nan 8.250 nan 0.000 0.466 502 K N 0.223 120.611 120.400 -0.021 0.000 2.374 502 K HA 0.185 4.505 4.320 -0.000 0.000 0.196 502 K C 0.368 176.959 176.600 -0.015 0.000 1.023 502 K CA -0.046 56.231 56.287 -0.017 0.000 1.103 502 K CB 0.362 32.853 32.500 -0.015 0.000 0.848 502 K HN -0.015 nan 8.250 nan 0.000 0.528 503 L N 1.004 122.216 121.223 -0.017 0.000 2.334 503 L HA 0.122 4.462 4.340 -0.000 0.000 0.277 503 L C 1.617 178.480 176.870 -0.012 0.000 1.075 503 L CA -0.428 54.403 54.840 -0.014 0.000 0.804 503 L CB 1.611 43.660 42.059 -0.018 0.000 1.174 503 L HN 0.077 nan 8.230 nan 0.000 0.438 504 S N 0.136 115.831 115.700 -0.009 0.000 2.440 504 S HA -0.090 4.380 4.470 -0.000 0.000 0.238 504 S C 0.706 175.302 174.600 -0.006 0.000 1.010 504 S CA 0.873 59.069 58.200 -0.007 0.000 0.972 504 S CB -0.032 63.166 63.200 -0.004 0.000 0.774 504 S HN 0.651 nan 8.310 nan 0.000 0.501 505 E N 1.244 121.440 120.200 -0.007 0.000 2.518 505 E HA 0.348 4.697 4.350 -0.000 0.000 0.240 505 E C -2.467 174.125 176.600 -0.012 0.000 0.996 505 E CA -2.302 54.094 56.400 -0.006 0.000 0.768 505 E CB 1.757 31.457 29.700 -0.000 0.000 1.329 505 E HN 0.086 nan 8.360 nan 0.000 0.408 506 P HA -0.151 nan 4.420 nan 0.000 0.220 506 P C 0.995 178.276 177.300 -0.031 0.000 1.144 506 P CA 1.116 64.202 63.100 -0.024 0.000 0.800 506 P CB 0.302 31.989 31.700 -0.023 0.000 0.772 507 S N -3.051 112.633 115.700 -0.026 0.000 2.634 507 S HA 0.136 4.606 4.470 -0.000 0.000 0.221 507 S C 1.699 176.280 174.600 -0.031 0.000 0.952 507 S CA -0.040 58.138 58.200 -0.036 0.000 0.930 507 S CB -0.824 62.359 63.200 -0.029 0.000 0.780 507 S HN -0.051 nan 8.310 nan 0.000 0.498 508 S N 2.546 118.234 115.700 -0.020 0.000 2.374 508 S HA -0.019 4.451 4.470 -0.000 0.000 0.227 508 S C 1.531 176.124 174.600 -0.012 0.000 1.037 508 S CA 1.485 59.682 58.200 -0.005 0.000 1.024 508 S CB -0.534 62.661 63.200 -0.008 0.000 0.861 508 S HN 0.609 nan 8.310 nan 0.000 0.456 509 L N 1.538 122.735 121.223 -0.044 0.000 2.622 509 L HA -0.016 4.324 4.340 -0.000 0.000 0.233 509 L C 2.471 179.290 176.870 -0.084 0.000 1.156 509 L CA 0.374 55.178 54.840 -0.061 0.000 0.866 509 L CB -0.613 41.389 42.059 -0.094 0.000 0.980 509 L HN 0.403 nan 8.230 nan 0.000 0.448 510 Q N 0.900 120.624 119.800 -0.127 0.000 2.118 510 Q HA -0.265 4.075 4.340 -0.000 0.000 0.211 510 Q C 1.388 177.150 176.000 -0.395 0.000 0.998 510 Q CA 2.229 57.861 55.803 -0.285 0.000 0.872 510 Q CB -0.180 28.320 28.738 -0.396 0.000 0.925 510 Q HN 0.591 nan 8.270 nan 0.000 0.414 511 Y N -0.543 119.755 120.300 -0.004 0.000 2.468 511 Y HA 0.181 4.730 4.550 -0.002 0.000 0.268 511 Y C -0.190 175.691 175.900 -0.033 0.000 1.177 511 Y CA -0.753 57.342 58.100 -0.010 0.000 1.265 511 Y CB 0.703 39.157 38.460 -0.010 0.000 1.103 511 Y HN 0.139 nan 8.280 nan 0.000 0.522 512 L N 4.397 125.645 121.223 0.041 0.000 2.268 512 L HA 0.418 4.758 4.340 -0.000 0.000 0.289 512 L C -2.332 174.507 176.870 -0.051 0.000 1.064 512 L CA -2.465 52.359 54.840 -0.027 0.000 0.824 512 L CB 0.200 42.233 42.059 -0.043 0.000 1.202 512 L HN -0.166 nan 8.230 nan 0.000 0.433 513 P HA 0.079 nan 4.420 nan 0.000 0.270 513 P C -0.937 176.197 177.300 -0.276 0.000 1.223 513 P CA 0.316 63.251 63.100 -0.275 0.000 0.785 513 P CB 0.667 32.037 31.700 -0.550 0.000 0.923 514 Y N -1.974 118.243 120.300 -0.139 0.000 2.604 514 Y HA 0.335 4.885 4.550 -0.000 0.000 0.304 514 Y C 0.450 176.626 175.900 0.460 0.000 0.937 514 Y CA -0.652 57.570 58.100 0.203 0.000 0.999 514 Y CB -0.134 38.401 38.460 0.124 0.000 1.428 514 Y HN 0.015 nan 8.280 nan 0.000 0.586 515 R N 2.858 123.149 120.500 -0.348 0.000 2.539 515 R HA 0.172 4.512 4.340 -0.000 0.000 0.275 515 R C -0.550 175.803 176.300 0.089 0.000 1.077 515 R CA 0.366 56.310 56.100 -0.259 0.000 1.097 515 R CB 0.098 30.140 30.300 -0.430 0.000 1.018 515 R HN 0.292 nan 8.270 nan 0.000 0.483 516 D N 0.198 120.646 120.400 0.081 0.000 2.800 516 D HA -0.252 4.388 4.640 -0.000 0.000 0.232 516 D C -1.001 175.325 176.300 0.043 0.000 1.137 516 D CA 1.247 55.284 54.000 0.061 0.000 0.718 516 D CB -1.359 39.460 40.800 0.032 0.000 1.084 516 D HN 0.451 nan 8.370 nan 0.000 0.432 517 Y N 0.760 121.004 120.300 -0.094 0.000 2.429 517 Y HA 0.413 4.965 4.550 0.002 0.000 0.342 517 Y C 0.162 175.822 175.900 -0.399 0.000 1.004 517 Y CA -1.418 56.460 58.100 -0.370 0.000 1.075 517 Y CB 1.147 39.235 38.460 -0.620 0.000 1.214 517 Y HN -0.210 nan 8.280 nan 0.000 0.455 518 N N 4.700 122.715 118.700 -1.141 0.000 2.671 518 N HA -0.006 4.734 4.740 -0.000 0.000 0.274 518 N C -0.267 174.899 175.510 -0.574 0.000 1.188 518 N CA 0.517 53.162 53.050 -0.675 0.000 1.065 518 N CB -0.447 37.717 38.487 -0.539 0.000 1.415 518 N HN 0.721 nan 8.380 nan 0.000 0.511 519 Y N 0.257 120.558 120.300 0.001 0.000 2.571 519 Y HA -0.151 4.398 4.550 -0.002 0.000 0.294 519 Y C 2.432 178.338 175.900 0.009 0.000 1.141 519 Y CA 0.703 58.865 58.100 0.103 0.000 1.308 519 Y CB 0.026 38.554 38.460 0.114 0.000 1.002 519 Y HN 0.528 nan 8.280 nan 0.000 0.551 520 S N 0.268 116.118 115.700 0.249 0.000 2.370 520 S HA -0.226 4.244 4.470 -0.000 0.000 0.226 520 S C 1.792 176.463 174.600 0.118 0.000 1.033 520 S CA 1.396 59.759 58.200 0.271 0.000 1.011 520 S CB -0.899 62.418 63.200 0.195 0.000 0.852 520 S HN 0.532 nan 8.310 nan 0.000 0.457 521 L N 0.772 122.021 121.223 0.043 0.000 2.217 521 L HA 0.054 4.394 4.340 -0.000 0.000 0.211 521 L C 2.572 179.469 176.870 0.044 0.000 1.107 521 L CA 0.441 55.295 54.840 0.023 0.000 0.783 521 L CB -0.462 41.582 42.059 -0.025 0.000 0.919 521 L HN 0.247 nan 8.230 nan 0.000 0.442 522 V N -1.075 118.885 119.914 0.077 0.000 2.346 522 V HA -0.084 4.036 4.120 -0.000 0.000 0.244 522 V C 1.431 177.565 176.094 0.066 0.000 1.037 522 V CA 0.689 63.056 62.300 0.112 0.000 1.029 522 V CB -0.245 31.720 31.823 0.238 0.000 0.663 522 V HN 0.248 nan 8.190 nan 0.000 0.454 523 M N 0.661 120.269 119.600 0.012 0.000 2.284 523 M HA 0.211 4.691 4.480 -0.000 0.000 0.351 523 M C 1.414 177.722 176.300 0.013 0.000 1.443 523 M CA 1.031 56.302 55.300 -0.048 0.000 1.031 523 M CB -1.293 31.146 32.600 -0.268 0.000 1.893 523 M HN 0.476 nan 8.290 nan 0.000 0.456 524 G N 2.497 111.310 108.800 0.020 0.000 2.179 524 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.257 524 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.257 524 G C 0.548 175.465 174.900 0.028 0.000 1.010 524 G CA 0.814 45.932 45.100 0.031 0.000 0.736 524 G HN 1.086 nan 8.290 nan 0.000 0.513 525 A N -2.862 119.974 122.820 0.027 0.000 1.704 525 A HA 0.462 4.782 4.320 -0.000 0.000 0.205 525 A C 1.717 179.315 177.584 0.023 0.000 1.837 525 A CA 1.609 53.660 52.037 0.024 0.000 1.364 525 A CB -0.200 18.816 19.000 0.027 0.000 1.377 525 A HN 0.893 nan 8.150 nan 0.000 0.390 526 C N -0.984 118.336 119.300 0.033 0.000 3.270 526 C HA 0.600 5.060 4.460 -0.000 0.000 0.369 526 C C 0.639 175.650 174.990 0.035 0.000 1.326 526 C CA -0.001 59.037 59.018 0.034 0.000 1.846 526 C CB -0.568 27.201 27.740 0.047 0.000 2.534 526 C HN 0.697 nan 8.230 nan 0.000 0.649 527 C N 0.654 119.977 119.300 0.039 0.000 3.307 527 C HA 0.631 5.091 4.460 -0.000 0.000 0.333 527 C C -1.998 173.007 174.990 0.025 0.000 1.291 527 C CA -0.250 58.788 59.018 0.034 0.000 1.273 527 C CB 1.208 28.981 27.740 0.055 0.000 1.580 527 C HN 0.516 nan 8.230 nan 0.000 0.481 528 E N 1.406 121.611 120.200 0.010 0.000 2.392 528 E HA 0.522 4.872 4.350 -0.000 0.000 0.269 528 E C -0.269 176.334 176.600 0.005 0.000 0.924 528 E CA -0.492 55.908 56.400 -0.000 0.000 0.784 528 E CB 0.792 30.471 29.700 -0.036 0.000 1.292 528 E HN 0.629 nan 8.360 nan 0.000 0.447 529 N N -0.028 118.685 118.700 0.022 0.000 2.727 529 N HA -0.147 4.593 4.740 -0.000 0.000 0.249 529 N C -0.968 174.548 175.510 0.010 0.000 1.048 529 N CA 0.387 53.457 53.050 0.034 0.000 0.714 529 N CB -0.773 37.732 38.487 0.029 0.000 0.959 529 N HN 0.229 nan 8.380 nan 0.000 0.544 530 V N 1.834 121.748 119.914 -0.000 0.000 2.529 530 V HA 0.002 4.122 4.120 -0.000 0.000 0.292 530 V C 1.846 177.914 176.094 -0.042 0.000 1.028 530 V CA 0.495 62.796 62.300 0.001 0.000 1.074 530 V CB 0.693 32.532 31.823 0.026 0.000 0.958 530 V HN 0.326 nan 8.190 nan 0.000 0.481 531 I N 1.729 122.287 120.570 -0.019 0.000 4.009 531 I HA 0.764 4.934 4.170 -0.000 0.000 0.331 531 I C 0.673 176.774 176.117 -0.025 0.000 1.462 531 I CA 0.270 61.532 61.300 -0.064 0.000 1.117 531 I CB 0.376 38.334 38.000 -0.070 0.000 1.091 531 I HN 0.740 nan 8.210 nan 0.000 0.410 532 G N 1.609 110.468 108.800 0.099 0.000 2.302 532 G HA2 0.141 4.101 3.960 -0.000 0.000 0.264 532 G HA3 0.141 4.101 3.960 -0.000 0.000 0.264 532 G C -1.774 173.223 174.900 0.162 0.000 1.335 532 G CA -0.286 44.926 45.100 0.188 0.000 0.982 532 G HN 0.471 nan 8.290 nan 0.000 0.473 533 Y N -2.471 117.827 120.300 -0.003 0.000 2.562 533 Y HA 0.865 5.414 4.550 -0.002 0.000 0.345 533 Y C -0.518 175.344 175.900 -0.064 0.000 1.045 533 Y CA -1.859 56.158 58.100 -0.138 0.000 1.028 533 Y CB 1.977 40.178 38.460 -0.432 0.000 1.297 533 Y HN 0.785 nan 8.280 nan 0.000 0.463 534 M N 4.240 123.902 119.600 0.103 0.000 2.066 534 M HA 0.591 5.071 4.480 -0.000 0.000 0.340 534 M C -2.992 173.393 176.300 0.141 0.000 1.053 534 M CA -2.817 52.522 55.300 0.064 0.000 0.983 534 M CB 0.847 33.468 32.600 0.036 0.000 1.520 534 M HN 0.491 nan 8.290 nan 0.000 0.428 535 P HA 0.331 nan 4.420 nan 0.000 0.282 535 P C -1.232 176.118 177.300 0.084 0.000 1.274 535 P CA -0.236 62.958 63.100 0.157 0.000 0.770 535 P CB 0.349 32.151 31.700 0.171 0.000 0.867 536 I N 5.130 125.742 120.570 0.069 0.000 2.362 536 I HA 0.301 4.471 4.170 -0.000 0.000 0.289 536 I C -2.119 174.023 176.117 0.042 0.000 0.994 536 I CA -3.268 58.060 61.300 0.047 0.000 1.158 536 I CB 0.787 38.812 38.000 0.041 0.000 1.315 536 I HN 0.160 nan 8.210 nan 0.000 0.451 537 P HA 0.093 nan 4.420 nan 0.000 0.264 537 P C -0.511 176.806 177.300 0.027 0.000 1.183 537 P CA 0.011 63.129 63.100 0.030 0.000 0.763 537 P CB 0.586 32.300 31.700 0.024 0.000 0.807 538 V N 3.604 123.534 119.914 0.026 0.000 2.384 538 V HA 0.627 4.747 4.120 -0.000 0.000 0.287 538 V C 0.799 176.907 176.094 0.022 0.000 1.020 538 V CA -0.202 62.112 62.300 0.024 0.000 0.850 538 V CB 1.399 33.236 31.823 0.024 0.000 0.987 538 V HN 0.766 nan 8.190 nan 0.000 0.436 539 G N 3.307 112.120 108.800 0.021 0.000 2.597 539 G HA2 0.707 4.667 3.960 -0.000 0.000 0.317 539 G HA3 0.707 4.667 3.960 -0.000 0.000 0.317 539 G C -1.267 173.646 174.900 0.022 0.000 1.230 539 G CA -0.634 44.478 45.100 0.020 0.000 0.996 539 G HN 0.531 nan 8.290 nan 0.000 0.490 540 V N -0.046 119.882 119.914 0.022 0.000 2.588 540 V HA 0.733 4.853 4.120 -0.000 0.000 0.304 540 V C 0.067 176.177 176.094 0.027 0.000 1.042 540 V CA -0.751 61.564 62.300 0.026 0.000 0.877 540 V CB 1.416 33.255 31.823 0.027 0.000 0.996 540 V HN 1.140 nan 8.190 nan 0.000 0.425 541 A N 3.103 125.941 122.820 0.031 0.000 2.331 541 A HA 1.039 5.359 4.320 -0.000 0.000 0.320 541 A C 0.156 177.766 177.584 0.043 0.000 1.138 541 A CA 0.147 52.204 52.037 0.032 0.000 0.790 541 A CB 1.484 20.500 19.000 0.027 0.000 1.206 541 A HN 1.737 nan 8.150 nan 0.000 0.470 542 G N 1.609 110.434 108.800 0.041 0.000 2.341 542 G HA2 0.487 4.447 3.960 -0.000 0.000 0.293 542 G HA3 0.487 4.447 3.960 -0.000 0.000 0.293 542 G C -3.426 171.496 174.900 0.035 0.000 1.298 542 G CA -0.431 44.699 45.100 0.050 0.000 0.868 542 G HN 0.696 nan 8.290 nan 0.000 0.540 543 P HA 0.468 nan 4.420 nan 0.000 0.275 543 P C -0.825 176.513 177.300 0.064 0.000 1.228 543 P CA -0.345 62.782 63.100 0.044 0.000 0.786 543 P CB 1.830 33.539 31.700 0.016 0.000 0.927 544 L N 4.202 125.493 121.223 0.114 0.000 2.262 544 L HA 0.287 4.627 4.340 -0.000 0.000 0.288 544 L C -0.624 176.345 176.870 0.164 0.000 1.035 544 L CA -0.492 54.430 54.840 0.137 0.000 0.820 544 L CB -0.041 42.119 42.059 0.169 0.000 1.204 544 L HN 0.359 nan 8.230 nan 0.000 0.424 545 C N 6.326 125.685 119.300 0.099 0.000 2.289 545 C HA 0.530 4.990 4.460 -0.000 0.000 0.340 545 C C -0.022 175.034 174.990 0.110 0.000 1.152 545 C CA -0.640 58.424 59.018 0.078 0.000 1.650 545 C CB -1.080 26.684 27.740 0.039 0.000 2.203 545 C HN 0.674 nan 8.230 nan 0.000 0.511 546 L N 4.284 125.614 121.223 0.179 0.000 2.406 546 L HA 0.459 4.799 4.340 -0.000 0.000 0.272 546 L C -0.135 176.848 176.870 0.188 0.000 0.980 546 L CA 0.515 55.471 54.840 0.193 0.000 0.831 546 L CB 0.908 43.118 42.059 0.251 0.000 1.253 546 L HN 0.681 nan 8.230 nan 0.000 0.406 547 D N 4.184 124.651 120.400 0.113 0.000 2.689 547 D HA -0.244 4.396 4.640 -0.000 0.000 0.237 547 D C 0.147 176.487 176.300 0.067 0.000 1.148 547 D CA 1.264 55.317 54.000 0.089 0.000 0.656 547 D CB -0.447 40.415 40.800 0.104 0.000 1.050 547 D HN 0.971 nan 8.370 nan 0.000 0.426 548 E N -2.106 118.121 120.200 0.044 0.000 2.971 548 E HA -0.270 4.080 4.350 -0.000 0.000 0.278 548 E C 0.069 176.652 176.600 -0.028 0.000 1.009 548 E CA 1.182 57.588 56.400 0.011 0.000 0.862 548 E CB -0.589 29.117 29.700 0.009 0.000 1.436 548 E HN 0.531 nan 8.360 nan 0.000 0.434 549 K N 0.046 120.417 120.400 -0.048 0.000 2.395 549 K HA 0.564 4.884 4.320 -0.000 0.000 0.245 549 K C -0.560 175.871 176.600 -0.282 0.000 1.017 549 K CA -0.774 55.382 56.287 -0.218 0.000 0.852 549 K CB 1.799 34.089 32.500 -0.350 0.000 1.311 549 K HN -0.053 nan 8.250 nan 0.000 0.452 550 E N 1.104 121.032 120.200 -0.453 0.000 2.199 550 E HA 0.362 4.712 4.350 -0.000 0.000 0.265 550 E C -1.424 174.881 176.600 -0.492 0.000 0.882 550 E CA -0.515 55.703 56.400 -0.303 0.000 0.759 550 E CB 1.298 30.905 29.700 -0.153 0.000 1.148 550 E HN 0.243 nan 8.360 nan 0.000 0.412 551 F N 1.365 121.317 119.950 0.003 0.000 2.532 551 F HA 0.295 4.823 4.527 0.001 0.000 0.321 551 F C 0.254 176.056 175.800 0.004 0.000 1.089 551 F CA -1.006 56.996 58.000 0.003 0.000 0.926 551 F CB 1.716 40.718 39.000 0.004 0.000 1.168 551 F HN 0.122 nan 8.300 nan 0.000 0.459 552 Q N 3.071 122.986 119.800 0.191 0.000 2.431 552 Q HA 0.355 4.695 4.340 -0.000 0.000 0.249 552 Q C -0.861 175.206 176.000 0.112 0.000 1.025 552 Q CA -0.491 55.377 55.803 0.110 0.000 0.835 552 Q CB 1.889 30.666 28.738 0.065 0.000 1.207 552 Q HN 0.392 nan 8.270 nan 0.000 0.490 553 V N 5.595 125.563 119.914 0.091 0.000 2.385 553 V HA 0.258 4.378 4.120 -0.000 0.000 0.269 553 V C -1.891 174.227 176.094 0.039 0.000 1.043 553 V CA -1.541 60.794 62.300 0.058 0.000 0.906 553 V CB 0.898 32.744 31.823 0.038 0.000 0.995 553 V HN 0.510 nan 8.190 nan 0.000 0.467 554 P HA 0.376 nan 4.420 nan 0.000 0.281 554 P C -0.940 176.376 177.300 0.025 0.000 1.252 554 P CA -0.336 62.781 63.100 0.028 0.000 0.778 554 P CB 1.004 32.720 31.700 0.027 0.000 0.895 555 M N 2.579 122.193 119.600 0.024 0.000 2.124 555 M HA 0.435 4.915 4.480 -0.000 0.000 0.280 555 M C -0.425 175.888 176.300 0.023 0.000 0.954 555 M CA -0.618 54.695 55.300 0.021 0.000 0.958 555 M CB 2.434 35.042 32.600 0.014 0.000 1.611 555 M HN 0.285 nan 8.290 nan 0.000 0.449 556 A N 2.628 125.464 122.820 0.027 0.000 2.279 556 A HA 0.745 5.065 4.320 -0.000 0.000 0.306 556 A C -0.137 177.461 177.584 0.024 0.000 1.300 556 A CA -0.149 51.905 52.037 0.028 0.000 0.925 556 A CB 0.507 19.528 19.000 0.034 0.000 1.152 556 A HN 0.747 nan 8.150 nan 0.000 0.544 557 T N 0.145 114.711 114.554 0.021 0.000 2.802 557 T HA 0.533 4.883 4.350 -0.000 0.000 0.311 557 T C 0.433 175.143 174.700 0.016 0.000 1.405 557 T CA 0.370 62.480 62.100 0.017 0.000 1.016 557 T CB 1.352 70.228 68.868 0.013 0.000 1.352 557 T HN 1.032 nan 8.240 nan 0.000 0.498 558 T N -0.890 113.672 114.554 0.013 0.000 3.145 558 T HA 0.391 4.741 4.350 -0.000 0.000 0.281 558 T C 0.190 174.896 174.700 0.010 0.000 1.003 558 T CA -0.299 61.807 62.100 0.011 0.000 0.901 558 T CB -0.012 68.862 68.868 0.010 0.000 1.112 558 T HN 0.553 nan 8.240 nan 0.000 0.535 559 E N 1.463 121.670 120.200 0.012 0.000 2.115 559 E HA 0.514 4.864 4.350 -0.000 0.000 0.282 559 E C 0.496 177.105 176.600 0.015 0.000 0.987 559 E CA -0.758 55.650 56.400 0.013 0.000 0.797 559 E CB 0.562 30.274 29.700 0.019 0.000 1.086 559 E HN 0.503 nan 8.360 nan 0.000 0.397 560 G N 2.510 111.316 108.800 0.010 0.000 2.432 560 G HA2 0.089 4.049 3.960 -0.000 0.000 0.239 560 G HA3 0.089 4.049 3.960 -0.000 0.000 0.239 560 G C 0.544 175.452 174.900 0.013 0.000 1.291 560 G CA -0.022 45.084 45.100 0.010 0.000 0.863 560 G HN 0.941 nan 8.290 nan 0.000 0.560 561 C N 0.953 120.261 119.300 0.014 0.000 5.189 561 C HA -0.194 4.266 4.460 -0.000 0.000 0.253 561 C C 2.304 177.311 174.990 0.029 0.000 1.601 561 C CA 0.548 59.576 59.018 0.016 0.000 1.533 561 C CB -2.097 25.648 27.740 0.009 0.000 2.164 561 C HN 0.850 nan 8.230 nan 0.000 0.604 562 L N 1.565 122.810 121.223 0.037 0.000 2.017 562 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 562 L C 2.286 179.185 176.870 0.048 0.000 1.073 562 L CA 2.635 57.510 54.840 0.058 0.000 0.745 562 L CB -0.621 41.470 42.059 0.053 0.000 0.894 562 L HN 0.318 nan 8.230 nan 0.000 0.432 563 V N 0.235 120.168 119.914 0.031 0.000 2.343 563 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 563 V C 2.821 178.931 176.094 0.027 0.000 1.051 563 V CA 1.582 63.898 62.300 0.026 0.000 1.036 563 V CB -1.416 30.420 31.823 0.021 0.000 0.654 563 V HN 0.618 nan 8.190 nan 0.000 0.451 564 A N -0.706 122.129 122.820 0.025 0.000 1.902 564 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 564 A C 2.564 180.164 177.584 0.026 0.000 1.181 564 A CA 2.266 54.317 52.037 0.022 0.000 0.623 564 A CB -0.820 18.190 19.000 0.017 0.000 0.818 564 A HN 0.472 nan 8.150 nan 0.000 0.443 565 S N -0.999 114.721 115.700 0.034 0.000 2.368 565 S HA -0.137 4.333 4.470 -0.000 0.000 0.225 565 S C 2.046 176.677 174.600 0.051 0.000 1.030 565 S CA 2.158 60.382 58.200 0.041 0.000 0.999 565 S CB -0.569 62.662 63.200 0.051 0.000 0.844 565 S HN 0.633 nan 8.310 nan 0.000 0.459 566 T N 1.724 116.311 114.554 0.056 0.000 2.821 566 T HA -0.053 4.297 4.350 -0.000 0.000 0.267 566 T C 1.734 176.454 174.700 0.033 0.000 1.046 566 T CA 1.461 63.588 62.100 0.045 0.000 1.139 566 T CB -0.609 68.275 68.868 0.027 0.000 0.871 566 T HN 0.468 nan 8.240 nan 0.000 0.454 567 N N 1.034 119.752 118.700 0.030 0.000 2.120 567 N HA -0.071 4.669 4.740 -0.000 0.000 0.188 567 N C 1.914 177.438 175.510 0.024 0.000 1.024 567 N CA 1.059 54.125 53.050 0.026 0.000 0.852 567 N CB -0.155 38.346 38.487 0.023 0.000 1.003 567 N HN 0.306 nan 8.380 nan 0.000 0.424 568 R N -0.473 120.041 120.500 0.024 0.000 2.096 568 R HA -0.058 4.282 4.340 -0.000 0.000 0.235 568 R C 2.087 178.399 176.300 0.021 0.000 1.127 568 R CA 1.623 57.735 56.100 0.020 0.000 0.968 568 R CB -0.674 29.637 30.300 0.017 0.000 0.861 568 R HN 0.311 nan 8.270 nan 0.000 0.440 569 G N 0.199 109.015 108.800 0.026 0.000 2.418 569 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.217 569 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.217 569 G C 1.548 176.461 174.900 0.022 0.000 1.158 569 G CA 0.943 46.058 45.100 0.025 0.000 0.771 569 G HN 0.437 nan 8.290 nan 0.000 0.545 570 C N -0.075 119.240 119.300 0.025 0.000 2.413 570 C HA 0.011 4.471 4.460 -0.000 0.000 0.276 570 C C 2.860 177.865 174.990 0.025 0.000 1.248 570 C CA 1.023 60.058 59.018 0.028 0.000 1.742 570 C CB -0.774 26.986 27.740 0.035 0.000 2.017 570 C HN 0.548 nan 8.230 nan 0.000 0.481 571 R N 1.706 122.218 120.500 0.022 0.000 2.080 571 R HA -0.100 4.240 4.340 -0.000 0.000 0.236 571 R C 2.182 178.491 176.300 0.016 0.000 1.137 571 R CA 2.221 58.332 56.100 0.018 0.000 0.943 571 R CB -0.772 29.537 30.300 0.016 0.000 0.846 571 R HN 0.427 nan 8.270 nan 0.000 0.431 572 A N 0.411 123.240 122.820 0.015 0.000 1.908 572 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 572 A C 2.314 179.906 177.584 0.013 0.000 1.181 572 A CA 1.765 53.809 52.037 0.012 0.000 0.627 572 A CB -0.642 18.364 19.000 0.011 0.000 0.818 572 A HN 0.415 nan 8.150 nan 0.000 0.445 573 I N -0.535 120.043 120.570 0.014 0.000 2.252 573 I HA -0.183 3.987 4.170 -0.000 0.000 0.245 573 I C 2.723 178.852 176.117 0.019 0.000 1.102 573 I CA 1.099 62.408 61.300 0.014 0.000 1.385 573 I CB -0.681 37.329 38.000 0.016 0.000 1.064 573 I HN 0.403 nan 8.210 nan 0.000 0.414 574 G N 1.094 109.907 108.800 0.021 0.000 2.418 574 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.217 574 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.217 574 G C 1.663 176.573 174.900 0.016 0.000 1.158 574 G CA 0.440 45.552 45.100 0.020 0.000 0.771 574 G HN 0.288 nan 8.290 nan 0.000 0.545 575 L N 0.841 122.073 121.223 0.014 0.000 2.465 575 L HA 0.099 4.439 4.340 -0.000 0.000 0.224 575 L C 2.636 179.515 176.870 0.015 0.000 1.145 575 L CA 0.508 55.356 54.840 0.013 0.000 0.834 575 L CB -0.034 42.032 42.059 0.012 0.000 0.944 575 L HN 0.333 nan 8.230 nan 0.000 0.451 576 G N -1.462 107.348 108.800 0.017 0.000 3.088 576 G HA2 0.311 4.271 3.960 -0.000 0.000 0.217 576 G HA3 0.311 4.271 3.960 -0.000 0.000 0.217 576 G C 1.149 176.062 174.900 0.023 0.000 1.159 576 G CA 0.453 45.564 45.100 0.020 0.000 0.760 576 G HN 0.418 nan 8.290 nan 0.000 0.550 577 G N -1.284 107.528 108.800 0.020 0.000 2.141 577 G HA2 0.324 4.284 3.960 -0.000 0.000 0.231 577 G HA3 0.324 4.284 3.960 -0.000 0.000 0.231 577 G C 0.885 175.800 174.900 0.025 0.000 0.984 577 G CA 0.433 45.545 45.100 0.021 0.000 0.660 577 G HN 2.061 nan 8.290 nan 0.000 0.525 578 G N -1.256 107.560 108.800 0.026 0.000 2.795 578 G HA2 0.467 4.427 3.960 -0.000 0.000 0.664 578 G HA3 0.467 4.427 3.960 -0.000 0.000 0.664 578 G C 0.120 175.040 174.900 0.033 0.000 1.381 578 G CA 0.770 45.889 45.100 0.032 0.000 0.853 578 G HN 2.253 nan 8.290 nan 0.000 0.545 579 A N -0.216 122.627 122.820 0.040 0.000 2.330 579 A HA 0.964 5.284 4.320 -0.000 0.000 0.329 579 A C 0.308 177.918 177.584 0.043 0.000 1.135 579 A CA 0.493 52.549 52.037 0.032 0.000 0.817 579 A CB 1.703 20.716 19.000 0.022 0.000 1.269 579 A HN 1.913 nan 8.150 nan 0.000 0.469 580 S N 0.229 115.951 115.700 0.037 0.000 2.536 580 S HA 0.807 5.277 4.470 -0.000 0.000 0.298 580 S C -0.278 174.341 174.600 0.032 0.000 1.083 580 S CA -0.313 57.913 58.200 0.042 0.000 0.995 580 S CB 1.570 64.798 63.200 0.047 0.000 1.058 580 S HN 1.405 nan 8.310 nan 0.000 0.488 581 S N 2.108 117.826 115.700 0.030 0.000 2.588 581 S HA 0.820 5.290 4.470 -0.000 0.000 0.275 581 S C -1.568 173.041 174.600 0.016 0.000 1.130 581 S CA -1.108 57.102 58.200 0.017 0.000 0.855 581 S CB 1.595 64.797 63.200 0.004 0.000 1.116 581 S HN 0.513 nan 8.310 nan 0.000 0.472 582 R N 0.716 121.220 120.500 0.008 0.000 2.651 582 R HA 0.551 4.891 4.340 -0.000 0.000 0.278 582 R C -1.588 174.709 176.300 -0.004 0.000 1.010 582 R CA -0.716 55.387 56.100 0.005 0.000 0.896 582 R CB 1.901 32.204 30.300 0.006 0.000 1.211 582 R HN 0.625 nan 8.270 nan 0.000 0.456 583 V N 4.804 124.715 119.914 -0.004 0.000 2.406 583 V HA 0.209 4.329 4.120 -0.000 0.000 0.272 583 V C 1.481 177.569 176.094 -0.011 0.000 1.043 583 V CA -0.098 62.197 62.300 -0.009 0.000 0.915 583 V CB 1.216 33.035 31.823 -0.006 0.000 0.988 583 V HN 0.621 nan 8.190 nan 0.000 0.466 584 L N 4.033 125.245 121.223 -0.019 0.000 2.354 584 L HA 0.528 4.868 4.340 -0.000 0.000 0.212 584 L C 0.879 177.734 176.870 -0.025 0.000 1.091 584 L CA 0.778 55.603 54.840 -0.025 0.000 0.828 584 L CB -0.000 42.034 42.059 -0.040 0.000 0.973 584 L HN 0.729 nan 8.230 nan 0.000 0.461 585 A N -0.825 121.981 122.820 -0.023 0.000 2.612 585 A HA 0.614 4.934 4.320 -0.000 0.000 0.293 585 A C -1.952 175.627 177.584 -0.009 0.000 1.075 585 A CA -0.406 51.621 52.037 -0.018 0.000 0.680 585 A CB 1.827 20.808 19.000 -0.030 0.000 1.279 585 A HN -0.041 nan 8.150 nan 0.000 0.411 586 D N -0.295 120.106 120.400 0.001 0.000 2.763 586 D HA 0.579 5.219 4.640 -0.000 0.000 0.235 586 D C -0.546 175.767 176.300 0.023 0.000 1.334 586 D CA 0.850 54.856 54.000 0.010 0.000 0.950 586 D CB 1.629 42.436 40.800 0.012 0.000 1.433 586 D HN 1.512 nan 8.370 nan 0.000 0.580 587 G N 2.516 111.332 108.800 0.027 0.000 1.895 587 G HA2 0.360 4.320 3.960 -0.000 0.000 0.302 587 G HA3 0.360 4.320 3.960 -0.000 0.000 0.302 587 G C -0.871 174.060 174.900 0.052 0.000 1.691 587 G CA -0.895 44.233 45.100 0.046 0.000 0.929 587 G HN 0.369 nan 8.290 nan 0.000 0.629 588 M N 2.330 121.973 119.600 0.071 0.000 2.226 588 M HA 0.759 5.239 4.480 -0.000 0.000 0.324 588 M C 0.803 177.167 176.300 0.106 0.000 1.112 588 M CA -0.166 55.181 55.300 0.077 0.000 1.176 588 M CB 0.859 33.506 32.600 0.079 0.000 1.430 588 M HN 0.954 nan 8.290 nan 0.000 0.462 589 T N 1.269 115.886 114.554 0.105 0.000 2.883 589 T HA 0.867 5.217 4.350 -0.000 0.000 0.296 589 T C -1.137 173.660 174.700 0.160 0.000 1.117 589 T CA -1.026 61.157 62.100 0.139 0.000 1.006 589 T CB 1.700 70.623 68.868 0.090 0.000 1.191 589 T HN 0.755 nan 8.240 nan 0.000 0.508 590 R N -0.102 120.534 120.500 0.228 0.000 2.522 590 R HA 0.668 5.008 4.340 -0.000 0.000 0.283 590 R C -0.539 175.957 176.300 0.326 0.000 1.074 590 R CA -0.439 55.796 56.100 0.226 0.000 0.925 590 R CB 1.641 32.053 30.300 0.187 0.000 1.205 590 R HN 1.161 nan 8.270 nan 0.000 0.436 591 G N 5.516 114.497 108.800 0.302 0.000 3.678 591 G HA2 0.353 4.313 3.960 -0.000 0.000 0.344 591 G HA3 0.353 4.313 3.960 -0.000 0.000 0.344 591 G C -2.503 172.625 174.900 0.379 0.000 1.450 591 G CA -1.208 44.142 45.100 0.416 0.000 1.078 591 G HN 0.459 nan 8.290 nan 0.000 0.474 592 P HA 0.229 nan 4.420 nan 0.000 0.272 592 P C -0.324 177.051 177.300 0.125 0.000 1.240 592 P CA -0.266 62.956 63.100 0.205 0.000 0.791 592 P CB 2.395 34.202 31.700 0.178 0.000 0.978 593 V N 2.750 122.662 119.914 -0.004 0.000 2.487 593 V HA 0.464 4.584 4.120 -0.000 0.000 0.298 593 V C -0.262 175.716 176.094 -0.193 0.000 1.028 593 V CA -0.741 61.390 62.300 -0.282 0.000 0.860 593 V CB 1.489 33.074 31.823 -0.396 0.000 0.991 593 V HN 0.461 nan 8.190 nan 0.000 0.427 594 V N 4.918 124.697 119.914 -0.226 0.000 3.019 594 V HA 0.787 4.907 4.120 -0.000 0.000 0.317 594 V C -0.528 175.472 176.094 -0.156 0.000 1.094 594 V CA -0.997 61.229 62.300 -0.125 0.000 1.000 594 V CB 2.148 33.939 31.823 -0.053 0.000 1.060 594 V HN 0.922 nan 8.190 nan 0.000 0.443 595 R N 2.257 122.703 120.500 -0.089 0.000 2.686 595 R HA 0.709 5.049 4.340 -0.000 0.000 0.286 595 R C -1.611 174.661 176.300 -0.046 0.000 0.969 595 R CA -0.845 55.209 56.100 -0.076 0.000 0.898 595 R CB 2.117 32.386 30.300 -0.052 0.000 1.183 595 R HN 0.562 nan 8.270 nan 0.000 0.456 596 L N 2.306 123.498 121.223 -0.050 0.000 2.304 596 L HA 0.437 4.777 4.340 -0.000 0.000 0.268 596 L C -1.614 175.245 176.870 -0.018 0.000 1.010 596 L CA -2.436 52.383 54.840 -0.035 0.000 0.813 596 L CB 1.576 43.597 42.059 -0.063 0.000 1.315 596 L HN 0.318 nan 8.230 nan 0.000 0.445 597 P HA -0.036 nan 4.420 nan 0.000 0.217 597 P C -0.088 177.210 177.300 -0.003 0.000 1.150 597 P CA 1.293 64.394 63.100 0.001 0.000 0.832 597 P CB 0.347 32.051 31.700 0.007 0.000 0.787 598 R N -2.710 117.786 120.500 -0.006 0.000 2.836 598 R HA 0.547 4.887 4.340 -0.000 0.000 0.269 598 R C 0.811 177.103 176.300 -0.014 0.000 1.010 598 R CA -0.565 55.532 56.100 -0.006 0.000 0.930 598 R CB 0.495 30.795 30.300 0.001 0.000 1.218 598 R HN -0.175 nan 8.270 nan 0.000 0.473 599 A N 0.337 123.151 122.820 -0.010 0.000 1.972 599 A HA -0.127 4.192 4.320 -0.000 0.000 0.219 599 A C 1.818 179.393 177.584 -0.016 0.000 1.169 599 A CA 1.636 53.664 52.037 -0.014 0.000 0.635 599 A CB -0.664 18.333 19.000 -0.005 0.000 0.810 599 A HN 0.722 nan 8.150 nan 0.000 0.446 600 C N -0.142 119.154 119.300 -0.007 0.000 2.422 600 C HA -0.091 4.368 4.460 -0.000 0.000 0.279 600 C C 2.242 177.229 174.990 -0.006 0.000 1.305 600 C CA 1.020 60.037 59.018 -0.001 0.000 1.757 600 C CB -1.044 26.701 27.740 0.008 0.000 1.962 600 C HN 0.600 nan 8.230 nan 0.000 0.499 601 D N 1.031 121.423 120.400 -0.014 0.000 2.137 601 D HA -0.073 4.567 4.640 -0.000 0.000 0.202 601 D C 2.311 178.553 176.300 -0.097 0.000 0.970 601 D CA 1.764 55.746 54.000 -0.029 0.000 0.837 601 D CB -0.599 40.193 40.800 -0.014 0.000 0.981 601 D HN 0.607 nan 8.370 nan 0.000 0.475 602 S N 1.196 116.841 115.700 -0.091 0.000 2.399 602 S HA -0.069 4.401 4.470 -0.000 0.000 0.231 602 S C 2.200 176.732 174.600 -0.112 0.000 1.022 602 S CA 1.084 59.208 58.200 -0.126 0.000 0.983 602 S CB -0.304 62.841 63.200 -0.092 0.000 0.803 602 S HN 0.240 nan 8.310 nan 0.000 0.480 603 A N 1.791 124.571 122.820 -0.065 0.000 1.930 603 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 603 A C 2.198 179.762 177.584 -0.034 0.000 1.175 603 A CA 1.514 53.526 52.037 -0.040 0.000 0.627 603 A CB -0.776 18.214 19.000 -0.017 0.000 0.815 603 A HN 0.678 nan 8.150 nan 0.000 0.443 604 E N -0.112 120.066 120.200 -0.037 0.000 2.077 604 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 604 E C 1.856 178.425 176.600 -0.053 0.000 0.989 604 E CA 1.465 57.873 56.400 0.013 0.000 0.800 604 E CB -0.106 29.631 29.700 0.062 0.000 0.746 604 E HN 0.335 nan 8.360 nan 0.000 0.452 605 V N 1.641 121.361 119.914 -0.324 0.000 2.343 605 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 605 V C 2.534 178.558 176.094 -0.118 0.000 1.051 605 V CA 2.072 64.044 62.300 -0.546 0.000 1.036 605 V CB -0.567 30.809 31.823 -0.746 0.000 0.654 605 V HN 0.277 nan 8.190 nan 0.000 0.451 606 K N 0.420 120.770 120.400 -0.082 0.000 2.026 606 K HA -0.198 4.122 4.320 -0.000 0.000 0.208 606 K C 2.216 178.832 176.600 0.027 0.000 1.048 606 K CA 1.703 57.974 56.287 -0.026 0.000 0.929 606 K CB -0.343 32.130 32.500 -0.045 0.000 0.713 606 K HN 0.417 nan 8.250 nan 0.000 0.439 607 A N 0.435 123.283 122.820 0.045 0.000 1.933 607 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 607 A C 1.924 179.582 177.584 0.124 0.000 1.175 607 A CA 1.445 53.520 52.037 0.064 0.000 0.628 607 A CB -1.050 17.992 19.000 0.069 0.000 0.814 607 A HN 0.727 nan 8.150 nan 0.000 0.444 608 W N 0.580 121.886 121.300 0.010 0.000 2.355 608 W HA -0.142 4.518 4.660 -0.001 0.000 0.309 608 W C 1.655 178.190 176.519 0.027 0.000 1.206 608 W CA 1.854 59.236 57.345 0.061 0.000 1.284 608 W CB -0.243 29.338 29.460 0.201 0.000 1.145 608 W HN 0.246 nan 8.180 nan 0.000 0.502 609 L N 0.458 121.873 121.223 0.321 0.000 2.265 609 L HA -0.169 4.171 4.340 -0.000 0.000 0.215 609 L C 1.907 178.772 176.870 -0.008 0.000 1.117 609 L CA 1.365 56.301 54.840 0.160 0.000 0.782 609 L CB -0.622 41.543 42.059 0.177 0.000 0.914 609 L HN 0.063 nan 8.230 nan 0.000 0.441 610 E N -0.798 119.378 120.200 -0.041 0.000 2.478 610 E HA -0.019 4.331 4.350 -0.000 0.000 0.194 610 E C 0.783 177.307 176.600 -0.128 0.000 1.045 610 E CA 0.223 56.568 56.400 -0.091 0.000 0.868 610 E CB 0.199 29.853 29.700 -0.076 0.000 0.885 610 E HN 0.454 nan 8.360 nan 0.000 0.505 611 T N -1.067 113.383 114.554 -0.174 0.000 2.910 611 T HA 0.079 4.429 4.350 -0.000 0.000 0.293 611 T C 1.462 176.044 174.700 -0.197 0.000 1.015 611 T CA -0.163 61.821 62.100 -0.195 0.000 1.094 611 T CB 1.725 70.434 68.868 -0.264 0.000 0.968 611 T HN -0.004 nan 8.240 nan 0.000 0.521 612 S N 1.433 117.050 115.700 -0.138 0.000 2.399 612 S HA -0.173 4.296 4.470 -0.000 0.000 0.231 612 S C 1.687 176.237 174.600 -0.084 0.000 1.022 612 S CA 0.862 59.015 58.200 -0.079 0.000 0.983 612 S CB -0.492 62.671 63.200 -0.061 0.000 0.803 612 S HN 0.873 nan 8.310 nan 0.000 0.480 613 E N 1.955 122.049 120.200 -0.177 0.000 2.076 613 E HA 0.017 4.367 4.350 -0.000 0.000 0.190 613 E C 2.272 178.624 176.600 -0.412 0.000 0.979 613 E CA 1.162 57.435 56.400 -0.211 0.000 0.807 613 E CB -1.418 28.180 29.700 -0.169 0.000 0.761 613 E HN 0.578 nan 8.360 nan 0.000 0.454 614 G N 0.875 109.194 108.800 -0.802 0.000 2.418 614 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 614 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 614 G C 1.410 175.865 174.900 -0.743 0.000 1.158 614 G CA 0.779 44.906 45.100 -1.623 0.000 0.771 614 G HN 0.280 nan 8.290 nan 0.000 0.545 615 F N 2.384 122.052 119.950 -0.469 0.000 2.113 615 F HA 0.123 4.649 4.527 -0.001 0.000 0.297 615 F C 2.795 178.519 175.800 -0.126 0.000 1.103 615 F CA 1.303 59.169 58.000 -0.223 0.000 1.248 615 F CB -0.383 38.510 39.000 -0.178 0.000 0.999 615 F HN 0.221 nan 8.300 nan 0.000 0.475 616 A N 0.018 122.765 122.820 -0.122 0.000 1.917 616 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 616 A C 2.301 179.798 177.584 -0.146 0.000 1.182 616 A CA 2.207 54.162 52.037 -0.137 0.000 0.633 616 A CB -1.465 17.522 19.000 -0.022 0.000 0.819 616 A HN 0.306 nan 8.150 nan 0.000 0.448 617 V N 0.422 120.270 119.914 -0.111 0.000 2.295 617 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 617 V C 2.442 178.563 176.094 0.046 0.000 1.049 617 V CA 1.785 64.095 62.300 0.016 0.000 1.024 617 V CB -0.662 31.207 31.823 0.077 0.000 0.648 617 V HN 0.516 nan 8.190 nan 0.000 0.447 618 I N 0.250 120.819 120.570 -0.001 0.000 2.179 618 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 618 I C 2.449 178.559 176.117 -0.012 0.000 1.088 618 I CA 1.787 63.131 61.300 0.073 0.000 1.357 618 I CB -1.192 36.870 38.000 0.104 0.000 1.051 618 I HN 0.392 nan 8.210 nan 0.000 0.409 619 K N 1.038 121.248 120.400 -0.316 0.000 2.103 619 K HA -0.242 4.078 4.320 -0.000 0.000 0.207 619 K C 2.091 178.678 176.600 -0.022 0.000 1.048 619 K CA 1.687 57.796 56.287 -0.296 0.000 0.930 619 K CB -0.050 32.076 32.500 -0.624 0.000 0.716 619 K HN 0.293 nan 8.250 nan 0.000 0.444 620 E N -0.209 119.979 120.200 -0.020 0.000 2.051 620 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 620 E C 1.821 178.469 176.600 0.081 0.000 0.991 620 E CA 1.114 57.537 56.400 0.038 0.000 0.799 620 E CB -0.149 29.573 29.700 0.038 0.000 0.748 620 E HN 0.449 nan 8.360 nan 0.000 0.449 621 A N 0.504 123.389 122.820 0.109 0.000 1.902 621 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 621 A C 2.002 179.659 177.584 0.120 0.000 1.181 621 A CA 1.276 53.382 52.037 0.115 0.000 0.623 621 A CB -0.868 18.220 19.000 0.147 0.000 0.818 621 A HN 0.492 nan 8.150 nan 0.000 0.443 622 F N 1.186 121.152 119.950 0.027 0.000 2.075 622 F HA -0.186 4.340 4.527 -0.002 0.000 0.297 622 F C 1.643 177.453 175.800 0.017 0.000 1.113 622 F CA 2.191 60.206 58.000 0.024 0.000 1.218 622 F CB -0.155 38.888 39.000 0.073 0.000 0.984 622 F HN 0.237 nan 8.300 nan 0.000 0.472 623 D N -0.436 120.139 120.400 0.292 0.000 2.309 623 D HA -0.128 4.512 4.640 -0.000 0.000 0.212 623 D C 2.285 178.608 176.300 0.039 0.000 0.968 623 D CA 1.297 55.402 54.000 0.175 0.000 0.882 623 D CB -0.477 40.416 40.800 0.156 0.000 0.918 623 D HN 0.344 nan 8.370 nan 0.000 0.503 624 S N -0.709 115.001 115.700 0.017 0.000 2.603 624 S HA -0.036 4.434 4.470 -0.000 0.000 0.220 624 S C 1.633 176.204 174.600 -0.049 0.000 0.967 624 S CA 0.832 59.025 58.200 -0.011 0.000 0.920 624 S CB -0.391 62.813 63.200 0.007 0.000 0.773 624 S HN 0.276 nan 8.310 nan 0.000 0.529 625 T N -2.594 111.900 114.554 -0.099 0.000 3.044 625 T HA 0.389 4.739 4.350 -0.000 0.000 0.250 625 T C 0.506 175.144 174.700 -0.103 0.000 1.081 625 T CA 0.215 62.241 62.100 -0.123 0.000 1.040 625 T CB 0.109 68.853 68.868 -0.207 0.000 0.962 625 T HN 0.307 nan 8.240 nan 0.000 0.506 626 S N -0.529 115.118 115.700 -0.089 0.000 2.587 626 S HA 0.435 4.905 4.470 -0.000 0.000 0.269 626 S C 0.375 174.929 174.600 -0.078 0.000 1.154 626 S CA -0.778 57.386 58.200 -0.060 0.000 0.824 626 S CB 1.723 64.911 63.200 -0.020 0.000 1.118 626 S HN 0.256 nan 8.310 nan 0.000 0.462 627 R N 0.728 121.135 120.500 -0.154 0.000 2.120 627 R HA 0.014 4.354 4.340 -0.000 0.000 0.234 627 R C 0.658 176.677 176.300 -0.468 0.000 1.123 627 R CA 2.045 57.917 56.100 -0.379 0.000 0.975 627 R CB -0.296 29.629 30.300 -0.624 0.000 0.866 627 R HN 0.672 nan 8.270 nan 0.000 0.446 628 F N 0.073 120.038 119.950 0.025 0.000 2.695 628 F HA 0.375 4.902 4.527 0.001 0.000 0.303 628 F C 0.768 176.622 175.800 0.090 0.000 1.091 628 F CA -0.309 57.721 58.000 0.049 0.000 1.300 628 F CB 0.479 39.503 39.000 0.040 0.000 1.071 628 F HN -0.022 nan 8.300 nan 0.000 0.578 629 A N 1.963 124.907 122.820 0.207 0.000 2.639 629 A HA 0.292 4.612 4.320 -0.000 0.000 0.295 629 A C 0.247 178.037 177.584 0.344 0.000 1.443 629 A CA -0.188 52.016 52.037 0.279 0.000 1.117 629 A CB -0.425 18.598 19.000 0.038 0.000 1.098 629 A HN 0.117 nan 8.150 nan 0.000 0.552 630 R N 3.014 123.711 120.500 0.328 0.000 2.505 630 R HA 0.196 4.536 4.340 -0.000 0.000 0.284 630 R C -0.896 175.506 176.300 0.170 0.000 1.324 630 R CA -0.853 55.380 56.100 0.223 0.000 1.432 630 R CB 0.276 30.674 30.300 0.164 0.000 1.107 630 R HN 0.603 nan 8.270 nan 0.000 0.587 631 L N 2.756 124.036 121.223 0.094 0.000 2.615 631 L HA -0.066 4.273 4.340 -0.000 0.000 0.271 631 L C 0.515 177.425 176.870 0.067 0.000 1.183 631 L CA 1.008 55.749 54.840 -0.165 0.000 0.933 631 L CB 0.302 42.079 42.059 -0.470 0.000 1.199 631 L HN 0.442 nan 8.230 nan 0.000 0.487 632 Q N 4.068 123.914 119.800 0.076 0.000 2.394 632 Q HA 0.296 4.636 4.340 -0.000 0.000 0.166 632 Q C -0.264 175.827 176.000 0.151 0.000 1.037 632 Q CA -0.822 55.055 55.803 0.123 0.000 1.023 632 Q CB 0.276 29.046 28.738 0.052 0.000 2.067 632 Q HN 0.617 nan 8.270 nan 0.000 0.502 633 K N 0.315 120.714 120.400 -0.002 0.000 2.580 633 K HA 0.006 4.326 4.320 -0.000 0.000 0.278 633 K C -0.913 175.676 176.600 -0.020 0.000 0.960 633 K CA 0.085 56.304 56.287 -0.112 0.000 0.988 633 K CB 0.165 32.610 32.500 -0.092 0.000 0.887 633 K HN 0.236 nan 8.250 nan 0.000 0.509 634 L N 1.975 123.161 121.223 -0.062 0.000 2.341 634 L HA 0.292 4.632 4.340 -0.000 0.000 0.278 634 L C -1.283 175.571 176.870 -0.028 0.000 1.005 634 L CA -0.495 54.317 54.840 -0.046 0.000 0.818 634 L CB 1.418 43.472 42.059 -0.008 0.000 1.259 634 L HN 0.824 nan 8.230 nan 0.000 0.418 635 H N 1.927 120.966 119.070 -0.053 0.000 2.481 635 H HA 0.701 5.257 4.556 0.000 0.000 0.333 635 H C -0.720 174.670 175.328 0.103 0.000 1.066 635 H CA -0.153 55.910 56.048 0.024 0.000 1.209 635 H CB 1.138 30.926 29.762 0.043 0.000 1.445 635 H HN 0.734 nan 8.280 nan 0.000 0.488 636 T N 1.433 115.895 114.554 -0.154 0.000 2.908 636 T HA 0.589 4.939 4.350 -0.000 0.000 0.290 636 T C -0.601 174.083 174.700 -0.026 0.000 1.034 636 T CA -1.048 61.042 62.100 -0.017 0.000 1.010 636 T CB 1.691 70.517 68.868 -0.069 0.000 1.068 636 T HN 0.471 nan 8.240 nan 0.000 0.481 637 S N 1.411 117.105 115.700 -0.011 0.000 2.572 637 S HA 0.606 5.076 4.470 -0.000 0.000 0.274 637 S C -1.139 173.465 174.600 0.006 0.000 1.150 637 S CA -0.906 57.284 58.200 -0.017 0.000 0.944 637 S CB 0.657 63.830 63.200 -0.046 0.000 1.071 637 S HN 0.758 nan 8.310 nan 0.000 0.479 638 I N 3.407 123.988 120.570 0.018 0.000 2.437 638 I HA 0.641 4.811 4.170 -0.000 0.000 0.298 638 I C 0.126 176.280 176.117 0.062 0.000 0.984 638 I CA -0.739 60.583 61.300 0.036 0.000 1.214 638 I CB 1.821 39.821 38.000 -0.000 0.000 1.365 638 I HN 0.817 nan 8.210 nan 0.000 0.469 639 A N 4.946 127.826 122.820 0.101 0.000 2.815 639 A HA 0.646 4.966 4.320 -0.000 0.000 0.318 639 A C 0.380 178.002 177.584 0.063 0.000 1.186 639 A CA 0.139 52.232 52.037 0.093 0.000 0.754 639 A CB 0.401 19.498 19.000 0.161 0.000 1.151 639 A HN 1.079 nan 8.150 nan 0.000 0.452 640 G N 2.871 111.689 108.800 0.031 0.000 2.565 640 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.295 640 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.295 640 G C 1.132 176.033 174.900 0.001 0.000 1.165 640 G CA 0.924 46.033 45.100 0.016 0.000 0.977 640 G HN 1.573 nan 8.290 nan 0.000 0.546 641 R N 1.337 121.834 120.500 -0.005 0.000 2.310 641 R HA 0.202 4.542 4.340 -0.000 0.000 0.202 641 R C 0.231 176.501 176.300 -0.050 0.000 0.933 641 R CA 0.518 56.603 56.100 -0.025 0.000 1.054 641 R CB -0.191 30.097 30.300 -0.019 0.000 0.985 641 R HN 0.374 nan 8.270 nan 0.000 0.489 642 N N 1.338 120.012 118.700 -0.044 0.000 2.524 642 N HA 0.252 4.992 4.740 -0.000 0.000 0.283 642 N C -1.343 174.068 175.510 -0.164 0.000 1.142 642 N CA -0.489 52.483 53.050 -0.130 0.000 0.984 642 N CB 1.566 39.998 38.487 -0.092 0.000 1.155 642 N HN 0.099 nan 8.380 nan 0.000 0.467 643 L N 2.357 123.394 121.223 -0.310 0.000 2.406 643 L HA 0.446 4.786 4.340 -0.000 0.000 0.272 643 L C -1.843 174.775 176.870 -0.419 0.000 0.980 643 L CA -0.630 54.066 54.840 -0.240 0.000 0.831 643 L CB 0.759 42.724 42.059 -0.157 0.000 1.253 643 L HN 0.424 nan 8.230 nan 0.000 0.406 644 Y N 5.638 125.822 120.300 -0.194 0.000 2.328 644 Y HA 0.655 5.204 4.550 -0.001 0.000 0.337 644 Y C -0.088 175.735 175.900 -0.129 0.000 1.008 644 Y CA -0.451 57.493 58.100 -0.259 0.000 1.129 644 Y CB 1.413 39.412 38.460 -0.769 0.000 1.185 644 Y HN 0.396 nan 8.280 nan 0.000 0.476 645 I N 3.996 124.671 120.570 0.175 0.000 2.418 645 I HA 0.414 4.584 4.170 -0.000 0.000 0.287 645 I C -0.374 175.938 176.117 0.326 0.000 1.008 645 I CA -0.859 60.544 61.300 0.171 0.000 1.104 645 I CB 1.827 39.867 38.000 0.067 0.000 1.264 645 I HN 0.457 nan 8.210 nan 0.000 0.438 646 R N 5.998 126.683 120.500 0.308 0.000 2.204 646 R HA 0.461 4.801 4.340 -0.000 0.000 0.341 646 R C -1.392 174.964 176.300 0.093 0.000 1.035 646 R CA -0.489 55.785 56.100 0.291 0.000 0.887 646 R CB 0.529 30.964 30.300 0.225 0.000 1.114 646 R HN 0.347 nan 8.270 nan 0.000 0.473 647 F N 2.461 122.492 119.950 0.134 0.000 2.410 647 F HA 0.254 4.780 4.527 -0.001 0.000 0.348 647 F C 0.547 176.359 175.800 0.020 0.000 1.106 647 F CA 0.009 58.032 58.000 0.037 0.000 1.163 647 F CB 1.493 40.531 39.000 0.063 0.000 1.129 647 F HN 0.390 nan 8.300 nan 0.000 0.516 648 Q N 2.432 122.289 119.800 0.096 0.000 2.323 648 Q HA 0.627 4.967 4.340 -0.000 0.000 0.271 648 Q C -1.300 174.729 176.000 0.047 0.000 1.048 648 Q CA -0.524 55.328 55.803 0.082 0.000 0.792 648 Q CB 2.040 30.807 28.738 0.048 0.000 1.280 648 Q HN 0.707 nan 8.270 nan 0.000 0.441 649 S N 2.743 118.511 115.700 0.114 0.000 2.547 649 S HA 0.538 5.008 4.470 -0.000 0.000 0.270 649 S C -1.192 173.502 174.600 0.156 0.000 1.150 649 S CA -0.755 57.535 58.200 0.149 0.000 0.850 649 S CB 1.291 64.669 63.200 0.298 0.000 1.118 649 S HN 0.726 nan 8.310 nan 0.000 0.461 650 R N 1.028 121.615 120.500 0.145 0.000 2.738 650 R HA 0.482 4.822 4.340 -0.000 0.000 0.275 650 R C 0.160 176.544 176.300 0.140 0.000 1.121 650 R CA 0.312 56.481 56.100 0.115 0.000 1.207 650 R CB 0.523 30.887 30.300 0.106 0.000 1.141 650 R HN 0.804 nan 8.270 nan 0.000 0.571 651 S N -1.273 114.465 115.700 0.063 0.000 2.801 651 S HA 0.245 4.715 4.470 -0.000 0.000 0.236 651 S C 0.575 175.011 174.600 -0.274 0.000 0.852 651 S CA -0.262 57.945 58.200 0.011 0.000 1.089 651 S CB 0.550 63.759 63.200 0.015 0.000 1.376 651 S HN 1.110 nan 8.310 nan 0.000 0.470 652 G N 3.004 111.598 108.800 -0.343 0.000 2.611 652 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.301 652 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.301 652 G C 0.117 174.802 174.900 -0.359 0.000 1.233 652 G CA 0.796 45.510 45.100 -0.644 0.000 0.993 652 G HN 0.494 nan 8.290 nan 0.000 0.553 653 D N 1.924 122.098 120.400 -0.377 0.000 2.339 653 D HA 0.399 5.039 4.640 -0.000 0.000 0.217 653 D C 1.308 177.502 176.300 -0.176 0.000 1.050 653 D CA 0.803 54.678 54.000 -0.209 0.000 0.856 653 D CB 0.203 40.909 40.800 -0.158 0.000 0.922 653 D HN 0.729 nan 8.370 nan 0.000 0.518 654 A N 1.066 123.762 122.820 -0.207 0.000 2.302 654 A HA 0.211 4.531 4.320 -0.000 0.000 0.285 654 A C 1.303 178.831 177.584 -0.095 0.000 1.105 654 A CA -0.422 51.534 52.037 -0.135 0.000 0.816 654 A CB 1.151 20.077 19.000 -0.124 0.000 1.067 654 A HN -0.014 nan 8.150 nan 0.000 0.489 655 M N 1.498 121.054 119.600 -0.073 0.000 2.149 655 M HA -0.062 4.418 4.480 -0.000 0.000 0.261 655 M C 1.398 177.686 176.300 -0.020 0.000 1.064 655 M CA 2.626 57.895 55.300 -0.051 0.000 1.102 655 M CB -0.847 31.720 32.600 -0.054 0.000 1.369 655 M HN 1.702 nan 8.290 nan 0.000 0.408 656 G N -0.656 108.133 108.800 -0.018 0.000 2.175 656 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.244 656 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.244 656 G C 0.880 175.800 174.900 0.033 0.000 0.982 656 G CA 0.640 45.747 45.100 0.011 0.000 0.641 656 G HN 0.411 nan 8.290 nan 0.000 0.527 657 M N 0.235 119.851 119.600 0.026 0.000 2.080 657 M HA -0.104 4.376 4.480 -0.000 0.000 0.260 657 M C 2.437 178.752 176.300 0.025 0.000 1.068 657 M CA 2.103 57.424 55.300 0.036 0.000 1.109 657 M CB -0.887 31.730 32.600 0.029 0.000 1.342 657 M HN 0.356 nan 8.290 nan 0.000 0.405 658 N N 0.293 118.999 118.700 0.010 0.000 2.084 658 N HA -0.163 4.577 4.740 -0.000 0.000 0.190 658 N C 1.690 177.192 175.510 -0.014 0.000 1.030 658 N CA 1.325 54.373 53.050 -0.002 0.000 0.849 658 N CB -0.516 37.968 38.487 -0.004 0.000 1.012 658 N HN 0.398 nan 8.380 nan 0.000 0.423 659 M N 0.451 120.049 119.600 -0.003 0.000 2.080 659 M HA -0.137 4.343 4.480 -0.000 0.000 0.260 659 M C 1.418 177.686 176.300 -0.053 0.000 1.068 659 M CA 1.466 56.756 55.300 -0.016 0.000 1.109 659 M CB 0.027 32.647 32.600 0.033 0.000 1.342 659 M HN -0.026 nan 8.290 nan 0.000 0.405 660 I N 0.051 120.638 120.570 0.027 0.000 2.286 660 I HA -0.205 3.965 4.170 -0.000 0.000 0.248 660 I C 2.404 178.525 176.117 0.006 0.000 1.115 660 I CA 1.179 62.540 61.300 0.102 0.000 1.392 660 I CB -1.662 36.460 38.000 0.203 0.000 1.065 660 I HN 0.327 nan 8.210 nan 0.000 0.418 661 S N 0.709 116.399 115.700 -0.017 0.000 2.368 661 S HA -0.149 4.321 4.470 -0.000 0.000 0.225 661 S C 1.973 176.503 174.600 -0.117 0.000 1.030 661 S CA 1.117 59.289 58.200 -0.046 0.000 0.999 661 S CB -0.082 63.106 63.200 -0.020 0.000 0.844 661 S HN 0.421 nan 8.310 nan 0.000 0.459 662 K N 0.649 120.967 120.400 -0.136 0.000 2.009 662 K HA -0.089 4.231 4.320 -0.000 0.000 0.210 662 K C 2.407 178.836 176.600 -0.285 0.000 1.049 662 K CA 1.285 57.470 56.287 -0.169 0.000 0.929 662 K CB -0.678 31.735 32.500 -0.146 0.000 0.714 662 K HN 0.430 nan 8.250 nan 0.000 0.440 663 G N 0.514 109.013 108.800 -0.502 0.000 2.442 663 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.219 663 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.219 663 G C 1.485 176.039 174.900 -0.577 0.000 1.141 663 G CA 1.421 45.923 45.100 -0.997 0.000 0.763 663 G HN 0.248 nan 8.290 nan 0.000 0.554 664 T N 0.776 115.116 114.554 -0.357 0.000 2.777 664 T HA -0.050 4.300 4.350 -0.000 0.000 0.266 664 T C 2.188 176.704 174.700 -0.308 0.000 1.040 664 T CA 1.461 63.277 62.100 -0.474 0.000 1.141 664 T CB -0.164 68.447 68.868 -0.429 0.000 0.868 664 T HN 0.469 nan 8.240 nan 0.000 0.444 665 E N 0.822 120.908 120.200 -0.191 0.000 2.077 665 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 665 E C 2.267 178.822 176.600 -0.076 0.000 0.989 665 E CA 1.022 57.355 56.400 -0.111 0.000 0.800 665 E CB -0.099 29.548 29.700 -0.089 0.000 0.746 665 E HN 0.389 nan 8.360 nan 0.000 0.452 666 K N 0.646 120.991 120.400 -0.092 0.000 2.097 666 K HA -0.087 4.233 4.320 -0.000 0.000 0.205 666 K C 2.092 178.711 176.600 0.033 0.000 1.050 666 K CA 1.021 57.285 56.287 -0.037 0.000 0.938 666 K CB -0.045 32.418 32.500 -0.062 0.000 0.718 666 K HN 0.071 nan 8.250 nan 0.000 0.442 667 A N 1.101 123.950 122.820 0.048 0.000 1.930 667 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 667 A C 2.031 179.737 177.584 0.205 0.000 1.175 667 A CA 1.125 53.276 52.037 0.190 0.000 0.627 667 A CB -0.516 18.684 19.000 0.334 0.000 0.815 667 A HN 0.308 nan 8.150 nan 0.000 0.443 668 L N -0.675 120.616 121.223 0.113 0.000 2.141 668 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 668 L C 2.795 179.753 176.870 0.147 0.000 1.094 668 L CA 1.189 56.117 54.840 0.147 0.000 0.763 668 L CB -0.424 41.679 42.059 0.074 0.000 0.908 668 L HN 0.319 nan 8.230 nan 0.000 0.437 669 S N -0.026 115.734 115.700 0.101 0.000 2.356 669 S HA -0.211 4.259 4.470 -0.000 0.000 0.223 669 S C 1.962 176.668 174.600 0.177 0.000 1.032 669 S CA 1.499 59.763 58.200 0.106 0.000 1.005 669 S CB -0.131 63.103 63.200 0.057 0.000 0.867 669 S HN 0.218 nan 8.310 nan 0.000 0.449 670 K N 1.550 122.060 120.400 0.184 0.000 2.063 670 K HA -0.022 4.298 4.320 -0.000 0.000 0.208 670 K C 1.893 178.686 176.600 0.322 0.000 1.048 670 K CA 1.034 57.466 56.287 0.243 0.000 0.928 670 K CB -0.786 31.867 32.500 0.256 0.000 0.713 670 K HN 0.250 nan 8.250 nan 0.000 0.442 671 L N 0.680 122.079 121.223 0.294 0.000 2.083 671 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 671 L C 2.306 179.337 176.870 0.269 0.000 1.083 671 L CA 1.969 56.968 54.840 0.265 0.000 0.752 671 L CB -0.775 41.434 42.059 0.251 0.000 0.899 671 L HN 0.485 nan 8.230 nan 0.000 0.433 672 H N -0.383 118.774 119.070 0.145 0.000 2.421 672 H HA -0.145 4.411 4.556 0.000 0.000 0.298 672 H C 1.815 177.169 175.328 0.042 0.000 1.087 672 H CA 1.749 57.855 56.048 0.097 0.000 1.330 672 H CB 0.395 30.193 29.762 0.061 0.000 1.388 672 H HN 0.554 nan 8.280 nan 0.000 0.526 673 E N -0.422 119.800 120.200 0.036 0.000 2.150 673 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 673 E C 1.636 178.041 176.600 -0.326 0.000 0.985 673 E CA 0.991 57.306 56.400 -0.142 0.000 0.814 673 E CB -0.012 29.613 29.700 -0.124 0.000 0.752 673 E HN 0.565 nan 8.360 nan 0.000 0.466 674 Y N -1.111 118.995 120.300 -0.323 0.000 2.420 674 Y HA 0.022 4.571 4.550 -0.000 0.000 0.292 674 Y C 0.452 175.727 175.900 -1.042 0.000 1.119 674 Y CA 0.522 58.211 58.100 -0.686 0.000 1.229 674 Y CB 0.471 38.360 38.460 -0.952 0.000 1.026 674 Y HN -0.094 nan 8.280 nan 0.000 0.554 675 F N 0.667 120.496 119.950 -0.201 0.000 2.660 675 F HA 0.331 4.859 4.527 0.000 0.000 0.352 675 F C -1.850 173.762 175.800 -0.313 0.000 1.257 675 F CA -2.492 55.377 58.000 -0.218 0.000 1.200 675 F CB 1.013 39.899 39.000 -0.189 0.000 1.473 675 F HN -0.178 nan 8.300 nan 0.000 0.561 676 P HA -0.204 nan 4.420 nan 0.000 0.218 676 P C 0.723 177.886 177.300 -0.228 0.000 1.146 676 P CA 1.573 64.382 63.100 -0.485 0.000 0.813 676 P CB 0.372 31.901 31.700 -0.284 0.000 0.778 677 E N -0.902 119.263 120.200 -0.059 0.000 2.482 677 E HA 0.019 4.369 4.350 -0.000 0.000 0.196 677 E C 1.208 177.850 176.600 0.069 0.000 1.047 677 E CA -0.189 56.225 56.400 0.022 0.000 0.869 677 E CB -0.230 29.486 29.700 0.027 0.000 0.836 677 E HN 0.316 nan 8.360 nan 0.000 0.520 678 M N 2.106 121.766 119.600 0.100 0.000 2.219 678 M HA -0.016 4.464 4.480 -0.000 0.000 0.353 678 M C -0.286 176.126 176.300 0.186 0.000 1.304 678 M CA 0.312 55.690 55.300 0.130 0.000 1.115 678 M CB 0.657 33.342 32.600 0.141 0.000 1.664 678 M HN -0.150 nan 8.290 nan 0.000 0.459 679 Q N 5.685 125.534 119.800 0.082 0.000 2.307 679 Q HA 0.408 4.748 4.340 -0.000 0.000 0.262 679 Q C -1.466 174.541 176.000 0.011 0.000 0.961 679 Q CA -0.562 55.269 55.803 0.045 0.000 0.882 679 Q CB 1.141 29.892 28.738 0.020 0.000 1.264 679 Q HN 0.850 nan 8.270 nan 0.000 0.446 680 I N 5.845 126.409 120.570 -0.010 0.000 2.278 680 I HA -0.037 4.133 4.170 -0.000 0.000 0.296 680 I C 0.873 176.977 176.117 -0.022 0.000 1.121 680 I CA -0.245 61.044 61.300 -0.017 0.000 1.267 680 I CB 0.685 38.666 38.000 -0.032 0.000 1.447 680 I HN 0.730 nan 8.210 nan 0.000 0.509 681 L N 6.834 128.041 121.223 -0.026 0.000 2.072 681 L HA 0.208 4.548 4.340 -0.000 0.000 0.205 681 L C 0.844 177.711 176.870 -0.005 0.000 1.079 681 L CA 1.270 56.098 54.840 -0.020 0.000 0.752 681 L CB -0.094 41.945 42.059 -0.034 0.000 0.906 681 L HN 0.682 nan 8.230 nan 0.000 0.436 682 A N -2.969 119.852 122.820 0.002 0.000 2.555 682 A HA 0.456 4.776 4.320 -0.000 0.000 0.297 682 A C 0.504 178.109 177.584 0.035 0.000 1.060 682 A CA -0.168 51.882 52.037 0.021 0.000 0.710 682 A CB 0.506 19.529 19.000 0.039 0.000 1.282 682 A HN -0.170 nan 8.150 nan 0.000 0.399 683 V N 0.907 120.840 119.914 0.031 0.000 2.720 683 V HA -0.033 4.087 4.120 -0.000 0.000 0.256 683 V C 1.286 177.426 176.094 0.077 0.000 1.082 683 V CA 2.392 64.714 62.300 0.037 0.000 1.101 683 V CB 0.007 31.836 31.823 0.010 0.000 0.693 683 V HN 0.899 nan 8.190 nan 0.000 0.479 684 S N -0.139 115.613 115.700 0.087 0.000 2.707 684 S HA 0.581 5.051 4.470 -0.000 0.000 0.312 684 S C 0.567 175.254 174.600 0.146 0.000 1.116 684 S CA -0.076 58.199 58.200 0.125 0.000 1.078 684 S CB 1.290 64.552 63.200 0.102 0.000 0.997 684 S HN 0.362 nan 8.310 nan 0.000 0.477 685 G N 3.007 111.936 108.800 0.215 0.000 3.523 685 G HA2 0.197 4.156 3.960 -0.000 0.000 0.270 685 G HA3 0.197 4.156 3.960 -0.000 0.000 0.270 685 G C 0.448 175.536 174.900 0.315 0.000 1.134 685 G CA -0.532 44.736 45.100 0.279 0.000 0.825 685 G HN 0.812 nan 8.290 nan 0.000 0.534 686 N N -1.671 117.168 118.700 0.232 0.000 2.782 686 N HA -0.226 4.514 4.740 -0.000 0.000 0.251 686 N C 0.269 175.914 175.510 0.225 0.000 1.101 686 N CA 0.720 53.878 53.050 0.180 0.000 0.764 686 N CB -1.627 36.938 38.487 0.129 0.000 1.122 686 N HN 0.521 nan 8.380 nan 0.000 0.561 687 Y N -0.392 119.987 120.300 0.133 0.000 2.485 687 Y HA 0.252 4.801 4.550 -0.002 0.000 0.260 687 Y C 1.713 177.678 175.900 0.109 0.000 1.173 687 Y CA -0.056 58.109 58.100 0.109 0.000 1.252 687 Y CB 0.001 38.584 38.460 0.205 0.000 1.123 687 Y HN 0.357 nan 8.280 nan 0.000 0.524 688 C N -0.800 118.573 119.300 0.121 0.000 2.442 688 C HA -0.063 4.397 4.460 -0.000 0.000 0.279 688 C C 1.167 176.138 174.990 -0.031 0.000 1.237 688 C CA 1.076 60.132 59.018 0.064 0.000 1.722 688 C CB -1.203 26.596 27.740 0.099 0.000 2.056 688 C HN 0.332 nan 8.230 nan 0.000 0.469 689 T N 0.833 115.372 114.554 -0.024 0.000 2.794 689 T HA 0.391 4.741 4.350 -0.000 0.000 0.280 689 T C -1.044 173.676 174.700 0.035 0.000 0.987 689 T CA 0.082 62.194 62.100 0.020 0.000 0.993 689 T CB 1.378 70.250 68.868 0.005 0.000 0.939 689 T HN 0.325 nan 8.240 nan 0.000 0.449 690 D N 2.106 122.536 120.400 0.051 0.000 2.233 690 D HA 0.315 4.954 4.640 -0.000 0.000 0.240 690 D C 0.159 176.485 176.300 0.042 0.000 1.074 690 D CA -0.440 53.590 54.000 0.049 0.000 0.838 690 D CB 0.479 41.313 40.800 0.057 0.000 1.124 690 D HN 0.486 nan 8.370 nan 0.000 0.475 691 K N 0.723 121.146 120.400 0.039 0.000 3.130 691 K HA -0.247 4.073 4.320 -0.000 0.000 0.282 691 K C -0.568 176.045 176.600 0.021 0.000 1.145 691 K CA 0.841 57.147 56.287 0.031 0.000 0.831 691 K CB -0.920 31.600 32.500 0.033 0.000 1.226 691 K HN 0.327 nan 8.250 nan 0.000 0.478 692 K N 0.119 120.531 120.400 0.019 0.000 2.426 692 K HA 0.369 4.689 4.320 -0.000 0.000 0.251 692 K C -2.687 173.914 176.600 0.002 0.000 0.941 692 K CA -2.066 54.227 56.287 0.010 0.000 0.808 692 K CB 1.526 34.036 32.500 0.017 0.000 1.265 692 K HN -0.222 nan 8.250 nan 0.000 0.432 693 P HA 0.295 nan 4.420 nan 0.000 0.271 693 P C -1.400 175.891 177.300 -0.015 0.000 1.216 693 P CA -0.413 62.672 63.100 -0.024 0.000 0.771 693 P CB 1.185 32.856 31.700 -0.048 0.000 0.864 694 A N 2.060 124.876 122.820 -0.007 0.000 2.540 694 A HA 0.560 4.880 4.320 -0.000 0.000 0.297 694 A C 0.833 178.432 177.584 0.026 0.000 1.056 694 A CA -0.125 51.912 52.037 0.000 0.000 0.700 694 A CB 1.103 20.099 19.000 -0.006 0.000 1.280 694 A HN 0.390 nan 8.150 nan 0.000 0.398 695 A N 1.617 124.456 122.820 0.031 0.000 1.972 695 A HA -0.048 4.272 4.320 -0.000 0.000 0.219 695 A C 1.785 179.430 177.584 0.100 0.000 1.169 695 A CA 1.806 53.900 52.037 0.094 0.000 0.635 695 A CB -0.617 18.429 19.000 0.077 0.000 0.810 695 A HN 1.274 nan 8.150 nan 0.000 0.446 696 I N -0.109 120.460 120.570 -0.002 0.000 2.264 696 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 696 I C 1.815 177.892 176.117 -0.065 0.000 1.111 696 I CA 1.649 62.892 61.300 -0.095 0.000 1.382 696 I CB -0.150 37.690 38.000 -0.266 0.000 1.060 696 I HN 0.286 nan 8.210 nan 0.000 0.418 697 N N 0.294 118.993 118.700 -0.002 0.000 2.216 697 N HA -0.232 4.508 4.740 -0.000 0.000 0.183 697 N C 1.446 177.021 175.510 0.108 0.000 1.017 697 N CA 1.338 54.405 53.050 0.029 0.000 0.861 697 N CB -0.570 37.949 38.487 0.053 0.000 0.986 697 N HN 0.628 nan 8.380 nan 0.000 0.428 698 W N 1.470 122.744 121.300 -0.044 0.000 2.381 698 W HA -0.035 4.626 4.660 0.001 0.000 0.301 698 W C 1.432 177.934 176.519 -0.029 0.000 1.205 698 W CA 0.763 58.097 57.345 -0.019 0.000 1.285 698 W CB -0.117 29.346 29.460 0.005 0.000 1.133 698 W HN -0.030 nan 8.180 nan 0.000 0.521 699 I N 0.567 121.141 120.570 0.006 0.000 2.480 699 I HA -0.200 3.970 4.170 -0.000 0.000 0.251 699 I C 1.977 177.999 176.117 -0.159 0.000 1.124 699 I CA 1.142 62.362 61.300 -0.134 0.000 1.444 699 I CB -0.323 37.664 38.000 -0.020 0.000 1.098 699 I HN -0.112 nan 8.210 nan 0.000 0.428 700 E N 0.822 120.940 120.200 -0.136 0.000 2.460 700 E HA 0.252 4.602 4.350 -0.000 0.000 0.200 700 E C 0.906 177.436 176.600 -0.117 0.000 1.011 700 E CA 0.488 56.800 56.400 -0.147 0.000 0.912 700 E CB 0.716 30.295 29.700 -0.202 0.000 0.953 700 E HN 0.379 nan 8.360 nan 0.000 0.494 701 G N 2.106 110.847 108.800 -0.099 0.000 2.758 701 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.686 701 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.686 701 G C -0.584 174.293 174.900 -0.039 0.000 1.389 701 G CA -0.189 44.871 45.100 -0.067 0.000 0.845 701 G HN 0.204 nan 8.290 nan 0.000 0.572 702 R N 0.578 121.072 120.500 -0.010 0.000 2.522 702 R HA 0.586 4.926 4.340 -0.000 0.000 0.273 702 R C 0.922 177.236 176.300 0.022 0.000 1.133 702 R CA 0.821 56.925 56.100 0.007 0.000 0.969 702 R CB 0.956 31.265 30.300 0.015 0.000 1.235 702 R HN 2.836 nan 8.270 nan 0.000 0.433 703 G N 3.305 112.120 108.800 0.026 0.000 2.523 703 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.271 703 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.271 703 G C -1.051 173.858 174.900 0.016 0.000 1.146 703 G CA 0.160 45.276 45.100 0.027 0.000 0.961 703 G HN 0.511 nan 8.290 nan 0.000 0.549 704 K N 0.789 121.198 120.400 0.016 0.000 2.185 704 K HA 0.643 4.963 4.320 -0.000 0.000 0.269 704 K C -0.458 176.141 176.600 -0.000 0.000 0.987 704 K CA -0.095 56.195 56.287 0.005 0.000 0.865 704 K CB 1.709 34.210 32.500 0.003 0.000 1.090 704 K HN 0.437 nan 8.250 nan 0.000 0.450 705 S N 1.811 117.501 115.700 -0.016 0.000 2.442 705 S HA 0.490 4.960 4.470 -0.000 0.000 0.297 705 S C -0.609 173.974 174.600 -0.028 0.000 1.131 705 S CA -0.854 57.327 58.200 -0.033 0.000 1.092 705 S CB 0.933 64.098 63.200 -0.058 0.000 0.998 705 S HN 0.256 nan 8.310 nan 0.000 0.478 706 V N 3.035 122.934 119.914 -0.025 0.000 2.962 706 V HA 0.717 4.836 4.120 -0.000 0.000 0.313 706 V C -0.584 175.497 176.094 -0.021 0.000 1.099 706 V CA -0.778 61.510 62.300 -0.020 0.000 0.971 706 V CB 2.134 33.950 31.823 -0.013 0.000 1.028 706 V HN 0.595 nan 8.190 nan 0.000 0.430 707 V N 2.510 122.415 119.914 -0.015 0.000 2.841 707 V HA 0.783 4.903 4.120 -0.000 0.000 0.310 707 V C -1.055 175.037 176.094 -0.004 0.000 1.090 707 V CA -0.206 62.088 62.300 -0.010 0.000 0.930 707 V CB 1.830 33.649 31.823 -0.007 0.000 1.014 707 V HN 1.149 nan 8.190 nan 0.000 0.425 708 C N 5.677 124.972 119.300 -0.008 0.000 2.802 708 C HA 0.965 5.425 4.460 -0.000 0.000 0.307 708 C C -0.919 174.053 174.990 -0.031 0.000 1.222 708 C CA 0.041 59.052 59.018 -0.012 0.000 1.580 708 C CB 1.578 29.306 27.740 -0.020 0.000 2.119 708 C HN 1.124 nan 8.230 nan 0.000 0.479 709 E N 2.770 122.951 120.200 -0.033 0.000 2.412 709 E HA 0.796 5.146 4.350 -0.000 0.000 0.279 709 E C -1.385 175.172 176.600 -0.072 0.000 0.984 709 E CA -0.748 55.594 56.400 -0.095 0.000 0.788 709 E CB 1.769 31.472 29.700 0.005 0.000 1.277 709 E HN 1.171 nan 8.360 nan 0.000 0.455 710 A N 0.779 123.509 122.820 -0.150 0.000 2.601 710 A HA 0.611 4.930 4.320 -0.000 0.000 0.291 710 A C -1.690 175.864 177.584 -0.051 0.000 1.075 710 A CA -0.674 51.329 52.037 -0.056 0.000 0.671 710 A CB 1.882 20.856 19.000 -0.044 0.000 1.277 710 A HN 0.388 nan 8.150 nan 0.000 0.417 711 V N 2.151 122.087 119.914 0.036 0.000 2.483 711 V HA 0.446 4.566 4.120 -0.000 0.000 0.297 711 V C -0.896 175.223 176.094 0.041 0.000 1.027 711 V CA -0.477 61.868 62.300 0.075 0.000 0.855 711 V CB 1.500 33.401 31.823 0.131 0.000 0.995 711 V HN 0.649 nan 8.190 nan 0.000 0.424 712 I N 6.132 126.720 120.570 0.031 0.000 2.312 712 I HA 0.415 4.585 4.170 -0.000 0.000 0.290 712 I C -2.446 173.689 176.117 0.029 0.000 1.008 712 I CA -2.917 58.396 61.300 0.022 0.000 1.226 712 I CB 1.272 39.278 38.000 0.011 0.000 1.371 712 I HN 0.331 nan 8.210 nan 0.000 0.468 713 P HA 0.066 nan 4.420 nan 0.000 0.266 713 P C 0.764 178.076 177.300 0.020 0.000 1.195 713 P CA 0.111 63.225 63.100 0.024 0.000 0.768 713 P CB 0.886 32.598 31.700 0.020 0.000 0.838 714 A N 4.581 127.413 122.820 0.020 0.000 1.927 714 A HA -0.290 4.030 4.320 -0.000 0.000 0.220 714 A C 2.086 179.678 177.584 0.014 0.000 1.185 714 A CA 1.987 54.035 52.037 0.017 0.000 0.639 714 A CB -1.139 17.871 19.000 0.016 0.000 0.820 714 A HN 0.595 nan 8.150 nan 0.000 0.451 715 K N -0.437 119.971 120.400 0.013 0.000 2.057 715 K HA -0.108 4.212 4.320 -0.000 0.000 0.207 715 K C 1.781 178.387 176.600 0.010 0.000 1.049 715 K CA 1.714 58.007 56.287 0.010 0.000 0.931 715 K CB -0.279 32.227 32.500 0.010 0.000 0.714 715 K HN 0.264 nan 8.250 nan 0.000 0.440 716 V N 0.887 120.807 119.914 0.011 0.000 2.515 716 V HA -0.195 3.925 4.120 -0.000 0.000 0.250 716 V C 2.281 178.381 176.094 0.010 0.000 1.058 716 V CA 1.307 63.614 62.300 0.011 0.000 1.064 716 V CB -0.021 31.809 31.823 0.012 0.000 0.675 716 V HN 0.163 nan 8.190 nan 0.000 0.461 717 V N -0.017 119.904 119.914 0.011 0.000 2.427 717 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 717 V C 2.548 178.647 176.094 0.008 0.000 1.051 717 V CA 1.911 64.217 62.300 0.010 0.000 1.048 717 V CB -0.758 31.072 31.823 0.012 0.000 0.666 717 V HN 0.486 nan 8.190 nan 0.000 0.456 718 R N -0.062 120.443 120.500 0.008 0.000 2.062 718 R HA -0.096 4.244 4.340 -0.000 0.000 0.229 718 R C 2.311 178.615 176.300 0.005 0.000 1.128 718 R CA 1.554 57.658 56.100 0.006 0.000 0.960 718 R CB -0.215 30.088 30.300 0.006 0.000 0.855 718 R HN 0.592 nan 8.270 nan 0.000 0.432 719 E N -0.010 120.193 120.200 0.006 0.000 2.086 719 E HA -0.071 4.278 4.350 -0.000 0.000 0.190 719 E C 1.986 178.589 176.600 0.006 0.000 0.975 719 E CA 0.964 57.368 56.400 0.006 0.000 0.813 719 E CB 0.264 29.968 29.700 0.006 0.000 0.768 719 E HN 0.060 nan 8.360 nan 0.000 0.457 720 V N 0.976 120.894 119.914 0.006 0.000 2.500 720 V HA -0.083 4.037 4.120 -0.000 0.000 0.243 720 V C 1.972 178.069 176.094 0.006 0.000 1.039 720 V CA 1.028 63.332 62.300 0.007 0.000 1.053 720 V CB -0.101 31.727 31.823 0.008 0.000 0.695 720 V HN 0.211 nan 8.190 nan 0.000 0.463 721 L N -0.380 120.847 121.223 0.006 0.000 2.567 721 L HA 0.191 4.531 4.340 -0.000 0.000 0.225 721 L C 0.718 177.590 176.870 0.002 0.000 1.119 721 L CA 0.029 54.871 54.840 0.004 0.000 0.871 721 L CB -0.118 41.944 42.059 0.005 0.000 1.036 721 L HN 0.226 nan 8.230 nan 0.000 0.459 722 K N 0.719 121.121 120.400 0.002 0.000 3.071 722 K HA -0.184 4.136 4.320 -0.000 0.000 0.265 722 K C 0.144 176.744 176.600 0.001 0.000 1.060 722 K CA 1.011 57.299 56.287 0.001 0.000 0.767 722 K CB -2.275 30.225 32.500 -0.000 0.000 1.241 722 K HN 0.484 nan 8.250 nan 0.000 0.486 723 T N -1.811 112.744 114.554 0.002 0.000 2.637 723 T HA 0.555 4.905 4.350 -0.000 0.000 0.303 723 T C -1.187 173.516 174.700 0.005 0.000 1.288 723 T CA 0.265 62.366 62.100 0.002 0.000 1.040 723 T CB 1.628 70.496 68.868 0.001 0.000 1.644 723 T HN 0.256 nan 8.240 nan 0.000 0.480 724 T N -1.006 113.552 114.554 0.006 0.000 2.924 724 T HA 0.498 4.848 4.350 -0.000 0.000 0.291 724 T C 1.110 175.817 174.700 0.011 0.000 1.045 724 T CA -0.202 61.903 62.100 0.009 0.000 1.015 724 T CB 1.112 69.985 68.868 0.008 0.000 1.103 724 T HN 0.470 nan 8.240 nan 0.000 0.496 725 T N 0.462 115.025 114.554 0.015 0.000 2.746 725 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 725 T C 1.670 176.382 174.700 0.020 0.000 1.039 725 T CA 1.832 63.944 62.100 0.020 0.000 1.142 725 T CB -0.397 68.487 68.868 0.026 0.000 0.866 725 T HN 0.845 nan 8.240 nan 0.000 0.444 726 E N 0.665 120.875 120.200 0.017 0.000 2.085 726 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 726 E C 2.363 178.971 176.600 0.014 0.000 0.994 726 E CA 1.087 57.496 56.400 0.016 0.000 0.801 726 E CB -0.194 29.514 29.700 0.013 0.000 0.743 726 E HN 0.483 nan 8.360 nan 0.000 0.453 727 A N 0.845 123.671 122.820 0.011 0.000 1.898 727 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 727 A C 2.180 179.769 177.584 0.009 0.000 1.181 727 A CA 1.446 53.488 52.037 0.008 0.000 0.620 727 A CB -0.380 18.623 19.000 0.005 0.000 0.819 727 A HN 0.265 nan 8.150 nan 0.000 0.442 728 M N -0.390 119.216 119.600 0.010 0.000 2.080 728 M HA -0.118 4.362 4.480 -0.000 0.000 0.260 728 M C 2.224 178.534 176.300 0.016 0.000 1.068 728 M CA 1.495 56.801 55.300 0.011 0.000 1.109 728 M CB -1.175 31.432 32.600 0.012 0.000 1.342 728 M HN 0.426 nan 8.290 nan 0.000 0.405 729 I N -0.297 120.286 120.570 0.021 0.000 2.208 729 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 729 I C 2.372 178.503 176.117 0.024 0.000 1.097 729 I CA 1.242 62.558 61.300 0.027 0.000 1.363 729 I CB -0.382 37.637 38.000 0.031 0.000 1.051 729 I HN 0.257 nan 8.210 nan 0.000 0.413 730 E N 0.505 120.716 120.200 0.018 0.000 2.106 730 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 730 E C 2.157 178.765 176.600 0.014 0.000 0.984 730 E CA 0.978 57.387 56.400 0.016 0.000 0.806 730 E CB -0.066 29.641 29.700 0.011 0.000 0.750 730 E HN 0.227 nan 8.360 nan 0.000 0.458 731 V N 0.754 120.675 119.914 0.012 0.000 2.379 731 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 731 V C 2.121 178.225 176.094 0.016 0.000 1.044 731 V CA 1.884 64.189 62.300 0.009 0.000 1.036 731 V CB -0.649 31.175 31.823 0.002 0.000 0.664 731 V HN 0.322 nan 8.190 nan 0.000 0.453 732 N N 0.226 118.938 118.700 0.021 0.000 2.069 732 N HA -0.144 4.596 4.740 -0.000 0.000 0.191 732 N C 1.658 177.193 175.510 0.041 0.000 1.031 732 N CA 1.699 54.768 53.050 0.032 0.000 0.852 732 N CB -0.207 38.300 38.487 0.034 0.000 1.018 732 N HN 0.462 nan 8.380 nan 0.000 0.423 733 I N 0.255 120.847 120.570 0.036 0.000 2.202 733 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 733 I C 1.474 177.615 176.117 0.039 0.000 1.091 733 I CA 0.932 62.255 61.300 0.039 0.000 1.368 733 I CB -0.298 37.721 38.000 0.031 0.000 1.058 733 I HN 0.271 nan 8.210 nan 0.000 0.410 734 N N 0.488 119.205 118.700 0.029 0.000 2.457 734 N HA -0.121 4.619 4.740 -0.000 0.000 0.180 734 N C 1.648 177.171 175.510 0.022 0.000 1.050 734 N CA 0.753 53.817 53.050 0.024 0.000 0.906 734 N CB 0.240 38.736 38.487 0.015 0.000 0.968 734 N HN 0.467 nan 8.380 nan 0.000 0.445 735 K N 0.780 121.194 120.400 0.023 0.000 2.214 735 K HA 0.118 4.438 4.320 -0.000 0.000 0.210 735 K C 1.107 177.725 176.600 0.030 0.000 1.036 735 K CA 0.202 56.498 56.287 0.015 0.000 0.958 735 K CB 0.210 32.713 32.500 0.005 0.000 0.973 735 K HN -0.144 nan 8.250 nan 0.000 0.466 736 N N 0.972 119.703 118.700 0.052 0.000 2.396 736 N HA -0.024 4.716 4.740 -0.000 0.000 0.180 736 N C 1.662 177.286 175.510 0.189 0.000 1.028 736 N CA 0.822 53.927 53.050 0.091 0.000 0.893 736 N CB 0.172 38.715 38.487 0.093 0.000 0.967 736 N HN 0.247 nan 8.380 nan 0.000 0.440 737 L N -0.961 120.354 121.223 0.153 0.000 2.546 737 L HA 0.143 4.483 4.340 -0.000 0.000 0.182 737 L C 2.020 178.988 176.870 0.164 0.000 1.167 737 L CA 0.246 55.200 54.840 0.191 0.000 0.845 737 L CB -0.606 41.507 42.059 0.089 0.000 1.134 737 L HN -0.173 nan 8.230 nan 0.000 0.500 738 V N 0.710 120.678 119.914 0.089 0.000 2.307 738 V HA -0.160 3.960 4.120 -0.000 0.000 0.245 738 V C 2.603 178.726 176.094 0.048 0.000 1.045 738 V CA 2.114 64.452 62.300 0.063 0.000 1.024 738 V CB -1.369 30.477 31.823 0.038 0.000 0.651 738 V HN 0.589 nan 8.190 nan 0.000 0.449 739 G N -0.480 108.340 108.800 0.032 0.000 2.421 739 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 739 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 739 G C 1.851 176.738 174.900 -0.021 0.000 1.171 739 G CA 1.188 46.290 45.100 0.002 0.000 0.775 739 G HN 0.501 nan 8.290 nan 0.000 0.543 740 S N 0.994 116.676 115.700 -0.030 0.000 2.382 740 S HA -0.017 4.453 4.470 -0.000 0.000 0.228 740 S C 2.765 177.306 174.600 -0.099 0.000 1.027 740 S CA 1.197 59.305 58.200 -0.154 0.000 0.991 740 S CB -0.342 62.652 63.200 -0.343 0.000 0.823 740 S HN 0.598 nan 8.310 nan 0.000 0.469 741 A N 1.803 124.667 122.820 0.074 0.000 1.877 741 A HA -0.074 4.245 4.320 -0.000 0.000 0.216 741 A C 2.070 179.669 177.584 0.025 0.000 1.186 741 A CA 1.424 53.523 52.037 0.103 0.000 0.620 741 A CB -0.513 18.567 19.000 0.133 0.000 0.822 741 A HN 0.363 nan 8.150 nan 0.000 0.443 742 M N -0.258 119.349 119.600 0.011 0.000 2.213 742 M HA -0.035 4.445 4.480 -0.000 0.000 0.263 742 M C 2.226 178.511 176.300 -0.024 0.000 1.062 742 M CA 1.275 56.573 55.300 -0.004 0.000 1.105 742 M CB -1.558 31.040 32.600 -0.004 0.000 1.385 742 M HN 0.467 nan 8.290 nan 0.000 0.417 743 A N -0.538 122.254 122.820 -0.047 0.000 2.235 743 A HA 0.390 4.710 4.320 -0.000 0.000 0.208 743 A C 1.538 179.076 177.584 -0.077 0.000 1.172 743 A CA 0.826 52.823 52.037 -0.066 0.000 0.786 743 A CB -0.886 18.060 19.000 -0.089 0.000 0.804 743 A HN 0.650 nan 8.150 nan 0.000 0.479 744 G N -0.236 108.523 108.800 -0.069 0.000 2.256 744 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.272 744 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.272 744 G C 0.194 175.022 174.900 -0.121 0.000 1.076 744 G CA 0.551 45.611 45.100 -0.068 0.000 0.882 744 G HN 1.038 nan 8.290 nan 0.000 0.497 745 S N -0.551 115.029 115.700 -0.199 0.000 2.562 745 S HA 0.720 5.189 4.470 -0.000 0.000 0.275 745 S C 0.477 174.871 174.600 -0.344 0.000 1.281 745 S CA -0.780 57.219 58.200 -0.335 0.000 1.045 745 S CB 0.382 63.245 63.200 -0.563 0.000 0.962 745 S HN 0.393 nan 8.310 nan 0.000 0.503 746 I N 4.244 124.606 120.570 -0.347 0.000 2.390 746 I HA 0.383 4.553 4.170 -0.000 0.000 0.283 746 I C 1.262 176.993 176.117 -0.643 0.000 1.016 746 I CA 0.158 61.238 61.300 -0.367 0.000 1.151 746 I CB 0.237 38.102 38.000 -0.225 0.000 1.293 746 I HN 1.028 nan 8.210 nan 0.000 0.458 747 G N 4.895 113.046 108.800 -1.082 0.000 2.176 747 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.253 747 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.253 747 G C 0.799 175.250 174.900 -0.748 0.000 0.979 747 G CA 0.036 44.248 45.100 -1.480 0.000 0.641 747 G HN 0.912 nan 8.290 nan 0.000 0.530 748 G N -0.145 108.217 108.800 -0.730 0.000 4.420 748 G HA2 0.491 4.451 3.960 -0.000 0.000 0.299 748 G HA3 0.491 4.451 3.960 -0.000 0.000 0.299 748 G C 0.053 174.632 174.900 -0.535 0.000 1.343 748 G CA -0.483 44.320 45.100 -0.495 0.000 1.272 748 G HN 0.394 nan 8.290 nan 0.000 0.610 749 Y N 1.565 121.781 120.300 -0.141 0.000 2.903 749 Y HA 0.241 4.793 4.550 0.003 0.000 0.387 749 Y C 0.736 176.639 175.900 0.005 0.000 1.189 749 Y CA -0.855 57.218 58.100 -0.045 0.000 1.856 749 Y CB -0.353 38.110 38.460 0.005 0.000 1.917 749 Y HN 0.584 nan 8.280 nan 0.000 0.448 750 N N -1.840 116.889 118.700 0.048 0.000 2.934 750 N HA 0.665 5.405 4.740 -0.000 0.000 0.253 750 N C 0.094 175.626 175.510 0.036 0.000 1.466 750 N CA -0.526 52.562 53.050 0.062 0.000 0.858 750 N CB 0.790 39.314 38.487 0.062 0.000 1.459 750 N HN -0.058 nan 8.380 nan 0.000 0.532 751 A N -0.620 122.245 122.820 0.074 0.000 1.901 751 A HA 0.113 4.432 4.320 -0.000 0.000 0.210 751 A C 0.724 178.395 177.584 0.145 0.000 1.208 751 A CA 1.507 53.585 52.037 0.069 0.000 0.644 751 A CB -0.898 18.128 19.000 0.045 0.000 0.863 751 A HN 0.983 nan 8.150 nan 0.000 0.454 752 H N -4.907 114.145 119.070 -0.031 0.000 3.407 752 H HA 0.628 5.183 4.556 -0.001 0.000 0.222 752 H C 0.745 176.049 175.328 -0.041 0.000 1.357 752 H CA 0.093 56.118 56.048 -0.038 0.000 1.145 752 H CB -0.218 29.524 29.762 -0.034 0.000 2.622 752 H HN 0.226 nan 8.280 nan 0.000 0.556 753 A N 1.274 124.045 122.820 -0.081 0.000 1.948 753 A HA -0.135 4.185 4.320 -0.000 0.000 0.220 753 A C 2.568 180.045 177.584 -0.178 0.000 1.177 753 A CA 1.991 53.939 52.037 -0.148 0.000 0.636 753 A CB -0.884 18.076 19.000 -0.067 0.000 0.815 753 A HN 0.763 nan 8.150 nan 0.000 0.449 754 A N 0.024 122.765 122.820 -0.131 0.000 1.978 754 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 754 A C 1.946 179.440 177.584 -0.149 0.000 1.170 754 A CA 1.861 53.815 52.037 -0.139 0.000 0.636 754 A CB -0.629 18.314 19.000 -0.095 0.000 0.810 754 A HN 0.552 nan 8.150 nan 0.000 0.448 755 N N -0.118 118.493 118.700 -0.149 0.000 2.069 755 N HA -0.132 4.608 4.740 -0.000 0.000 0.191 755 N C 1.461 176.874 175.510 -0.162 0.000 1.031 755 N CA 1.631 54.602 53.050 -0.130 0.000 0.852 755 N CB -0.403 38.025 38.487 -0.098 0.000 1.018 755 N HN 0.436 nan 8.380 nan 0.000 0.423 756 I N 0.173 120.599 120.570 -0.241 0.000 2.286 756 I HA -0.134 4.036 4.170 -0.000 0.000 0.245 756 I C 2.220 178.248 176.117 -0.147 0.000 1.104 756 I CA 0.493 61.686 61.300 -0.179 0.000 1.397 756 I CB -0.532 37.349 38.000 -0.197 0.000 1.072 756 I HN -0.124 nan 8.210 nan 0.000 0.417 757 V N 0.217 120.005 119.914 -0.211 0.000 2.287 757 V HA -0.329 3.791 4.120 -0.000 0.000 0.248 757 V C 2.475 178.353 176.094 -0.360 0.000 1.053 757 V CA 2.526 64.620 62.300 -0.343 0.000 1.027 757 V CB -1.107 30.431 31.823 -0.474 0.000 0.646 757 V HN 0.457 nan 8.190 nan 0.000 0.447 758 T N 0.243 114.650 114.554 -0.245 0.000 2.746 758 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 758 T C 2.040 176.733 174.700 -0.012 0.000 1.039 758 T CA 1.634 63.660 62.100 -0.124 0.000 1.142 758 T CB -0.437 68.378 68.868 -0.087 0.000 0.866 758 T HN 0.579 nan 8.240 nan 0.000 0.444 759 A N 1.068 123.874 122.820 -0.023 0.000 1.902 759 A HA 0.001 4.321 4.320 -0.000 0.000 0.217 759 A C 2.290 179.902 177.584 0.048 0.000 1.181 759 A CA 1.187 53.230 52.037 0.011 0.000 0.623 759 A CB -0.718 18.278 19.000 -0.007 0.000 0.818 759 A HN 0.527 nan 8.150 nan 0.000 0.443 760 I N -1.985 118.623 120.570 0.063 0.000 2.315 760 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 760 I C 2.338 178.573 176.117 0.198 0.000 1.117 760 I CA 1.060 62.426 61.300 0.110 0.000 1.404 760 I CB -0.415 37.652 38.000 0.111 0.000 1.071 760 I HN 0.313 nan 8.210 nan 0.000 0.419 761 Y N 0.990 121.275 120.300 -0.024 0.000 2.145 761 Y HA -0.204 4.344 4.550 -0.003 0.000 0.286 761 Y C 2.463 178.356 175.900 -0.011 0.000 1.145 761 Y CA 1.125 59.214 58.100 -0.018 0.000 1.148 761 Y CB -0.710 37.739 38.460 -0.017 0.000 0.981 761 Y HN 0.093 nan 8.280 nan 0.000 0.507 762 I N -0.775 119.889 120.570 0.156 0.000 2.252 762 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 762 I C 2.528 178.675 176.117 0.051 0.000 1.102 762 I CA 1.177 62.527 61.300 0.082 0.000 1.385 762 I CB -0.592 37.447 38.000 0.065 0.000 1.064 762 I HN 0.126 nan 8.210 nan 0.000 0.414 763 A N -0.378 122.472 122.820 0.051 0.000 1.933 763 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 763 A C 2.069 179.662 177.584 0.015 0.000 1.175 763 A CA 1.515 53.571 52.037 0.032 0.000 0.628 763 A CB -0.907 18.112 19.000 0.032 0.000 0.814 763 A HN 0.574 nan 8.150 nan 0.000 0.444 764 C N -0.725 118.579 119.300 0.006 0.000 2.614 764 C HA 0.497 4.957 4.460 -0.000 0.000 0.299 764 C C 1.749 176.706 174.990 -0.056 0.000 1.293 764 C CA -0.178 58.823 59.018 -0.029 0.000 1.713 764 C CB -1.238 26.474 27.740 -0.047 0.000 1.890 764 C HN 1.047 nan 8.230 nan 0.000 0.602 765 G N 1.341 110.120 108.800 -0.036 0.000 2.198 765 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.260 765 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.260 765 G C 0.026 174.875 174.900 -0.086 0.000 1.025 765 G CA 0.101 45.175 45.100 -0.043 0.000 0.769 765 G HN 0.526 nan 8.290 nan 0.000 0.507 766 Q N -0.032 119.682 119.800 -0.144 0.000 2.316 766 Q HA 0.362 4.702 4.340 -0.000 0.000 0.215 766 Q C -0.016 175.923 176.000 -0.100 0.000 1.020 766 Q CA -0.571 55.074 55.803 -0.263 0.000 0.970 766 Q CB 0.580 28.860 28.738 -0.764 0.000 1.187 766 Q HN 0.331 nan 8.270 nan 0.000 0.546 767 D N 0.064 120.419 120.400 -0.074 0.000 2.365 767 D HA 0.233 4.873 4.640 -0.000 0.000 0.237 767 D C 0.332 176.726 176.300 0.157 0.000 1.190 767 D CA -0.087 53.934 54.000 0.034 0.000 0.867 767 D CB 0.914 41.730 40.800 0.027 0.000 1.050 767 D HN 0.519 nan 8.370 nan 0.000 0.491 768 A N 3.894 126.804 122.820 0.150 0.000 2.019 768 A HA -0.055 4.265 4.320 -0.000 0.000 0.219 768 A C 2.069 179.721 177.584 0.113 0.000 1.164 768 A CA 1.524 53.669 52.037 0.179 0.000 0.644 768 A CB -0.269 18.798 19.000 0.111 0.000 0.805 768 A HN 0.624 nan 8.150 nan 0.000 0.449 769 A N -0.700 122.170 122.820 0.083 0.000 2.070 769 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 769 A C 1.921 179.541 177.584 0.061 0.000 1.159 769 A CA 1.405 53.474 52.037 0.053 0.000 0.656 769 A CB -0.442 18.583 19.000 0.042 0.000 0.800 769 A HN 0.652 nan 8.150 nan 0.000 0.453 770 Q N 0.196 120.062 119.800 0.111 0.000 2.515 770 Q HA -0.114 4.226 4.340 -0.000 0.000 0.212 770 Q C 1.250 177.293 176.000 0.072 0.000 0.970 770 Q CA 0.646 56.524 55.803 0.124 0.000 0.941 770 Q CB -0.137 28.713 28.738 0.186 0.000 0.998 770 Q HN 0.903 nan 8.270 nan 0.000 0.518 771 N N -0.621 118.070 118.700 -0.013 0.000 2.453 771 N HA -0.120 4.620 4.740 -0.000 0.000 0.183 771 N C 1.402 176.861 175.510 -0.086 0.000 1.041 771 N CA 0.736 53.692 53.050 -0.157 0.000 0.900 771 N CB -0.586 37.782 38.487 -0.199 0.000 0.961 771 N HN 0.006 nan 8.380 nan 0.000 0.443 772 V N 0.627 120.520 119.914 -0.035 0.000 2.231 772 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 772 V C 2.422 178.502 176.094 -0.023 0.000 1.054 772 V CA 2.355 64.638 62.300 -0.029 0.000 1.015 772 V CB -1.182 30.635 31.823 -0.010 0.000 0.638 772 V HN 0.609 nan 8.190 nan 0.000 0.444 773 G N -2.095 106.707 108.800 0.003 0.000 2.595 773 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.213 773 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.213 773 G C 1.715 176.634 174.900 0.032 0.000 1.141 773 G CA 0.724 45.838 45.100 0.024 0.000 0.806 773 G HN 0.473 nan 8.290 nan 0.000 0.530 774 S N 1.125 116.833 115.700 0.013 0.000 2.419 774 S HA -0.071 4.399 4.470 -0.000 0.000 0.233 774 S C 2.451 177.024 174.600 -0.044 0.000 1.016 774 S CA 1.150 59.352 58.200 0.004 0.000 0.974 774 S CB -0.073 63.122 63.200 -0.008 0.000 0.786 774 S HN 0.309 nan 8.310 nan 0.000 0.492 775 S N 1.730 117.385 115.700 -0.075 0.000 2.561 775 S HA 0.114 4.584 4.470 -0.000 0.000 0.225 775 S C 0.463 175.060 174.600 -0.006 0.000 0.977 775 S CA -0.122 58.033 58.200 -0.076 0.000 0.926 775 S CB -0.224 62.914 63.200 -0.104 0.000 0.769 775 S HN 0.443 nan 8.310 nan 0.000 0.533 776 N N 1.687 120.419 118.700 0.053 0.000 2.357 776 N HA 0.123 4.862 4.740 -0.000 0.000 0.257 776 N C -0.482 175.183 175.510 0.258 0.000 1.250 776 N CA 0.374 53.513 53.050 0.149 0.000 0.862 776 N CB 0.480 39.165 38.487 0.331 0.000 1.066 776 N HN 0.279 nan 8.380 nan 0.000 0.468 777 C N 3.551 123.025 119.300 0.291 0.000 3.199 777 C HA 0.511 4.971 4.460 -0.000 0.000 0.392 777 C C -1.008 174.194 174.990 0.353 0.000 1.050 777 C CA -1.001 58.198 59.018 0.302 0.000 1.222 777 C CB 0.269 28.086 27.740 0.128 0.000 1.595 777 C HN 0.767 nan 8.230 nan 0.000 0.560 778 I N 5.183 125.987 120.570 0.390 0.000 2.389 778 I HA 0.522 4.692 4.170 -0.000 0.000 0.288 778 I C -0.096 176.126 176.117 0.175 0.000 0.999 778 I CA 0.344 61.849 61.300 0.341 0.000 1.129 778 I CB 1.665 39.896 38.000 0.386 0.000 1.288 778 I HN 0.781 nan 8.210 nan 0.000 0.444 779 T N 8.326 122.966 114.554 0.144 0.000 2.749 779 T HA 0.525 4.875 4.350 -0.000 0.000 0.287 779 T C -0.308 174.433 174.700 0.069 0.000 0.970 779 T CA -0.322 61.826 62.100 0.081 0.000 0.980 779 T CB 0.712 69.621 68.868 0.069 0.000 0.924 779 T HN 0.363 nan 8.240 nan 0.000 0.456 780 L N 3.947 125.194 121.223 0.041 0.000 2.365 780 L HA 0.664 5.004 4.340 -0.000 0.000 0.273 780 L C -0.338 176.548 176.870 0.027 0.000 1.000 780 L CA -0.798 54.072 54.840 0.050 0.000 0.819 780 L CB 1.928 44.033 42.059 0.077 0.000 1.284 780 L HN 0.439 nan 8.230 nan 0.000 0.418 781 M N 2.503 122.136 119.600 0.054 0.000 2.530 781 M HA 0.507 4.986 4.480 -0.000 0.000 0.307 781 M C -1.071 175.295 176.300 0.111 0.000 1.161 781 M CA -0.428 54.906 55.300 0.056 0.000 0.903 781 M CB 3.057 35.676 32.600 0.030 0.000 1.711 781 M HN 0.511 nan 8.290 nan 0.000 0.451 782 E N 0.770 121.066 120.200 0.161 0.000 2.372 782 E HA 0.630 4.980 4.350 -0.000 0.000 0.279 782 E C -1.506 175.171 176.600 0.128 0.000 0.946 782 E CA -0.676 55.815 56.400 0.151 0.000 0.769 782 E CB 2.434 32.255 29.700 0.201 0.000 1.230 782 E HN 0.797 nan 8.360 nan 0.000 0.442 783 A N 1.861 124.726 122.820 0.075 0.000 2.450 783 A HA 0.462 4.782 4.320 -0.000 0.000 0.255 783 A C -0.179 177.435 177.584 0.051 0.000 1.096 783 A CA 0.250 52.321 52.037 0.056 0.000 0.778 783 A CB 0.860 19.880 19.000 0.034 0.000 1.031 783 A HN 0.324 nan 8.150 nan 0.000 0.494 784 S N 0.704 116.437 115.700 0.056 0.000 2.661 784 S HA 0.864 5.334 4.470 -0.000 0.000 0.285 784 S C -0.009 174.609 174.600 0.029 0.000 1.138 784 S CA 0.589 58.813 58.200 0.040 0.000 0.855 784 S CB 1.375 64.623 63.200 0.081 0.000 1.136 784 S HN 2.697 nan 8.310 nan 0.000 0.484 785 G N 2.432 111.242 108.800 0.016 0.000 2.712 785 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.683 785 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.683 785 G C -2.369 172.535 174.900 0.007 0.000 1.320 785 G CA -0.307 44.801 45.100 0.014 0.000 0.847 785 G HN 0.572 nan 8.290 nan 0.000 0.553 786 P HA -0.096 nan 4.420 nan 0.000 0.216 786 P C 1.937 179.240 177.300 0.004 0.000 1.157 786 P CA 3.087 66.190 63.100 0.004 0.000 0.880 786 P CB -0.052 31.651 31.700 0.005 0.000 0.791 787 T N -6.361 108.197 114.554 0.007 0.000 3.105 787 T HA 0.198 4.548 4.350 -0.000 0.000 0.253 787 T C 0.552 175.258 174.700 0.009 0.000 1.047 787 T CA -0.313 61.791 62.100 0.007 0.000 0.944 787 T CB -1.159 67.713 68.868 0.008 0.000 1.016 787 T HN 0.121 nan 8.240 nan 0.000 0.544 788 N N 1.097 119.804 118.700 0.011 0.000 2.754 788 N HA -0.163 4.576 4.740 -0.000 0.000 0.248 788 N C 0.057 175.579 175.510 0.019 0.000 1.093 788 N CA 0.803 53.861 53.050 0.014 0.000 0.699 788 N CB -0.530 37.964 38.487 0.011 0.000 1.016 788 N HN 0.670 nan 8.380 nan 0.000 0.552 789 E N -0.561 119.652 120.200 0.020 0.000 2.562 789 E HA 0.071 4.421 4.350 -0.000 0.000 0.214 789 E C -0.715 175.901 176.600 0.027 0.000 0.979 789 E CA -0.208 56.204 56.400 0.021 0.000 1.002 789 E CB 0.504 30.213 29.700 0.016 0.000 1.048 789 E HN 0.286 nan 8.360 nan 0.000 0.488 790 D N 1.026 121.446 120.400 0.033 0.000 2.253 790 D HA 0.173 4.813 4.640 -0.000 0.000 0.249 790 D C -0.537 175.798 176.300 0.059 0.000 1.049 790 D CA -0.448 53.578 54.000 0.042 0.000 0.929 790 D CB 1.960 42.787 40.800 0.045 0.000 1.176 790 D HN -0.040 nan 8.370 nan 0.000 0.437 791 L N 2.973 124.231 121.223 0.058 0.000 2.262 791 L HA 0.220 4.560 4.340 -0.000 0.000 0.288 791 L C -1.234 175.690 176.870 0.089 0.000 1.035 791 L CA -0.654 54.224 54.840 0.064 0.000 0.820 791 L CB 0.332 42.409 42.059 0.030 0.000 1.204 791 L HN 0.233 nan 8.230 nan 0.000 0.424 792 Y N 6.202 126.509 120.300 0.011 0.000 2.327 792 Y HA 0.591 5.141 4.550 0.000 0.000 0.336 792 Y C -0.746 175.163 175.900 0.015 0.000 1.035 792 Y CA -0.519 57.589 58.100 0.012 0.000 1.165 792 Y CB 0.946 39.411 38.460 0.009 0.000 1.181 792 Y HN 0.647 nan 8.280 nan 0.000 0.494 793 I N 5.978 126.123 120.570 -0.708 0.000 2.647 793 I HA 0.617 4.787 4.170 -0.000 0.000 0.295 793 I C -1.414 174.298 176.117 -0.674 0.000 1.078 793 I CA -0.393 60.591 61.300 -0.526 0.000 1.048 793 I CB 1.732 39.599 38.000 -0.221 0.000 1.239 793 I HN 0.773 nan 8.210 nan 0.000 0.421 794 S N 5.671 121.139 115.700 -0.387 0.000 2.546 794 S HA 0.702 5.172 4.470 -0.000 0.000 0.274 794 S C -1.360 173.196 174.600 -0.073 0.000 1.121 794 S CA -0.659 57.413 58.200 -0.214 0.000 0.887 794 S CB 1.590 64.725 63.200 -0.109 0.000 1.094 794 S HN 0.693 nan 8.310 nan 0.000 0.474 795 C N 2.145 121.422 119.300 -0.038 0.000 2.431 795 C HA 0.818 5.278 4.460 -0.000 0.000 0.321 795 C C -0.217 174.780 174.990 0.011 0.000 1.202 795 C CA -0.346 58.674 59.018 0.003 0.000 1.398 795 C CB 1.200 28.939 27.740 -0.002 0.000 2.047 795 C HN 0.972 nan 8.230 nan 0.000 0.465 796 T N 4.916 119.491 114.554 0.034 0.000 2.786 796 T HA 0.543 4.893 4.350 -0.000 0.000 0.283 796 T C -0.413 174.307 174.700 0.034 0.000 0.992 796 T CA -0.233 61.872 62.100 0.008 0.000 0.954 796 T CB 0.764 69.617 68.868 -0.026 0.000 0.934 796 T HN 0.564 nan 8.240 nan 0.000 0.440 797 M N 5.317 124.925 119.600 0.013 0.000 1.999 797 M HA 0.270 4.750 4.480 -0.000 0.000 0.299 797 M C -1.877 174.424 176.300 0.001 0.000 0.900 797 M CA -2.128 53.199 55.300 0.045 0.000 0.904 797 M CB 2.507 35.132 32.600 0.041 0.000 1.477 797 M HN 0.267 nan 8.290 nan 0.000 0.403 798 P HA -0.020 nan 4.420 nan 0.000 0.237 798 P C 0.100 177.393 177.300 -0.013 0.000 1.178 798 P CA 0.757 63.809 63.100 -0.080 0.000 0.766 798 P CB 0.233 31.792 31.700 -0.234 0.000 0.876 799 S N -0.927 114.799 115.700 0.045 0.000 2.472 799 S HA 0.355 4.825 4.470 -0.000 0.000 0.191 799 S C -0.166 174.474 174.600 0.066 0.000 1.244 799 S CA -0.681 57.550 58.200 0.053 0.000 1.227 799 S CB -1.119 62.126 63.200 0.074 0.000 1.381 799 S HN -0.081 nan 8.310 nan 0.000 0.394 800 I N 2.243 122.851 120.570 0.062 0.000 2.363 800 I HA 0.208 4.378 4.170 -0.000 0.000 0.292 800 I C 0.064 176.244 176.117 0.104 0.000 1.075 800 I CA -0.062 61.297 61.300 0.099 0.000 1.333 800 I CB 0.519 38.571 38.000 0.085 0.000 1.415 800 I HN 0.415 nan 8.210 nan 0.000 0.502 801 E N 7.381 127.669 120.200 0.148 0.000 2.044 801 E HA 0.587 4.936 4.350 -0.000 0.000 0.282 801 E C -0.667 175.966 176.600 0.056 0.000 1.031 801 E CA -0.096 56.362 56.400 0.098 0.000 0.824 801 E CB 1.614 31.377 29.700 0.104 0.000 1.076 801 E HN 0.479 nan 8.360 nan 0.000 0.395 802 I N 1.543 122.096 120.570 -0.029 0.000 3.102 802 I HA 0.711 4.881 4.170 -0.000 0.000 0.310 802 I C -0.811 175.233 176.117 -0.122 0.000 1.246 802 I CA -0.585 60.630 61.300 -0.142 0.000 0.979 802 I CB 2.222 40.158 38.000 -0.106 0.000 1.267 802 I HN 0.576 nan 8.210 nan 0.000 0.451 803 G N 0.545 109.250 108.800 -0.159 0.000 2.673 803 G HA2 0.447 4.407 3.960 -0.000 0.000 0.292 803 G HA3 0.447 4.407 3.960 -0.000 0.000 0.292 803 G C -0.453 174.373 174.900 -0.123 0.000 1.450 803 G CA 0.216 45.242 45.100 -0.124 0.000 0.837 803 G HN 0.599 nan 8.290 nan 0.000 0.505 804 T N -2.583 111.910 114.554 -0.102 0.000 3.084 804 T HA 0.491 4.840 4.350 -0.000 0.000 0.270 804 T C 0.007 174.664 174.700 -0.073 0.000 1.008 804 T CA -0.078 61.972 62.100 -0.085 0.000 0.900 804 T CB 0.388 69.213 68.868 -0.070 0.000 1.084 804 T HN 0.596 nan 8.240 nan 0.000 0.538 805 V N 0.813 120.679 119.914 -0.080 0.000 2.841 805 V HA 0.809 4.929 4.120 -0.000 0.000 0.310 805 V C 0.573 176.631 176.094 -0.060 0.000 1.090 805 V CA 0.120 62.381 62.300 -0.066 0.000 0.930 805 V CB 1.093 32.868 31.823 -0.079 0.000 1.014 805 V HN 0.909 nan 8.190 nan 0.000 0.425 806 G N 2.755 111.530 108.800 -0.042 0.000 2.746 806 G HA2 0.437 4.397 3.960 -0.000 0.000 0.685 806 G HA3 0.437 4.397 3.960 -0.000 0.000 0.685 806 G C 0.528 175.408 174.900 -0.033 0.000 1.350 806 G CA -0.123 44.958 45.100 -0.032 0.000 0.837 806 G HN 2.381 nan 8.290 nan 0.000 0.564 807 G N -0.269 108.518 108.800 -0.021 0.000 2.596 807 G HA2 0.155 4.115 3.960 -0.000 0.000 0.295 807 G HA3 0.155 4.115 3.960 -0.000 0.000 0.295 807 G C 1.951 176.843 174.900 -0.014 0.000 1.240 807 G CA 2.001 47.091 45.100 -0.017 0.000 0.985 807 G HN 2.526 nan 8.290 nan 0.000 0.555 808 G N -0.569 108.221 108.800 -0.017 0.000 2.559 808 G HA2 0.178 4.138 3.960 -0.000 0.000 0.216 808 G HA3 0.178 4.138 3.960 -0.000 0.000 0.216 808 G C 1.843 176.731 174.900 -0.019 0.000 1.126 808 G CA 2.245 47.339 45.100 -0.009 0.000 0.778 808 G HN 1.921 nan 8.290 nan 0.000 0.543 809 T N -1.697 112.835 114.554 -0.035 0.000 3.113 809 T HA -0.013 4.337 4.350 -0.000 0.000 0.263 809 T C 1.879 176.561 174.700 -0.029 0.000 1.143 809 T CA 0.837 62.913 62.100 -0.040 0.000 1.090 809 T CB -0.201 68.633 68.868 -0.056 0.000 0.922 809 T HN 0.104 nan 8.240 nan 0.000 0.521 810 N N 0.991 119.679 118.700 -0.021 0.000 2.494 810 N HA 0.194 4.934 4.740 -0.000 0.000 0.182 810 N C 0.340 175.838 175.510 -0.021 0.000 1.076 810 N CA 0.228 53.267 53.050 -0.018 0.000 0.908 810 N CB -0.242 38.239 38.487 -0.010 0.000 0.967 810 N HN 0.524 nan 8.380 nan 0.000 0.449 811 L N 0.835 122.048 121.223 -0.017 0.000 2.371 811 L HA 0.199 4.539 4.340 -0.000 0.000 0.272 811 L C 1.723 178.568 176.870 -0.042 0.000 1.124 811 L CA -0.439 54.386 54.840 -0.026 0.000 0.816 811 L CB 1.051 43.117 42.059 0.012 0.000 1.129 811 L HN -0.075 nan 8.230 nan 0.000 0.448 812 L N 2.335 123.514 121.223 -0.075 0.000 2.017 812 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 812 L C -0.393 176.445 176.870 -0.055 0.000 1.073 812 L CA 1.465 56.261 54.840 -0.073 0.000 0.745 812 L CB -1.490 40.507 42.059 -0.105 0.000 0.894 812 L HN 0.590 nan 8.230 nan 0.000 0.432 813 P HA -0.184 nan 4.420 nan 0.000 0.215 813 P C 1.395 178.686 177.300 -0.015 0.000 1.153 813 P CA 1.117 64.200 63.100 -0.029 0.000 0.853 813 P CB -0.089 31.603 31.700 -0.013 0.000 0.788 814 Q N -0.266 119.528 119.800 -0.010 0.000 2.230 814 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 814 Q C 1.959 177.949 176.000 -0.017 0.000 0.963 814 Q CA 1.277 57.074 55.803 -0.010 0.000 0.866 814 Q CB -1.116 27.617 28.738 -0.009 0.000 0.931 814 Q HN 0.446 nan 8.270 nan 0.000 0.452 815 Q N 0.656 120.443 119.800 -0.022 0.000 2.167 815 Q HA -0.011 4.329 4.340 -0.000 0.000 0.202 815 Q C 2.092 178.083 176.000 -0.015 0.000 0.970 815 Q CA 1.285 57.075 55.803 -0.022 0.000 0.855 815 Q CB -0.151 28.572 28.738 -0.026 0.000 0.911 815 Q HN 0.517 nan 8.270 nan 0.000 0.438 816 A N 0.115 122.925 122.820 -0.015 0.000 1.933 816 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 816 A C 2.252 179.836 177.584 0.000 0.000 1.175 816 A CA 1.190 53.221 52.037 -0.009 0.000 0.628 816 A CB -0.795 18.198 19.000 -0.012 0.000 0.814 816 A HN 0.467 nan 8.150 nan 0.000 0.444 817 C N -0.955 118.345 119.300 0.000 0.000 2.457 817 C HA 0.051 4.511 4.460 -0.000 0.000 0.278 817 C C 2.612 177.607 174.990 0.009 0.000 1.309 817 C CA 0.811 59.834 59.018 0.008 0.000 1.735 817 C CB -1.398 26.346 27.740 0.007 0.000 1.992 817 C HN 0.623 nan 8.230 nan 0.000 0.493 818 L N 0.116 121.338 121.223 -0.002 0.000 2.093 818 L HA -0.186 4.153 4.340 -0.000 0.000 0.208 818 L C 2.747 179.625 176.870 0.013 0.000 1.085 818 L CA 1.393 56.230 54.840 -0.004 0.000 0.755 818 L CB -0.670 41.377 42.059 -0.020 0.000 0.904 818 L HN 0.433 nan 8.230 nan 0.000 0.435 819 Q N -0.611 119.196 119.800 0.011 0.000 2.119 819 Q HA -0.249 4.091 4.340 -0.000 0.000 0.201 819 Q C 2.288 178.307 176.000 0.032 0.000 0.972 819 Q CA 1.554 57.367 55.803 0.017 0.000 0.847 819 Q CB -0.145 28.597 28.738 0.007 0.000 0.903 819 Q HN 0.483 nan 8.270 nan 0.000 0.433 820 M N 0.259 119.879 119.600 0.033 0.000 2.202 820 M HA -0.183 4.297 4.480 -0.000 0.000 0.262 820 M C 1.328 177.680 176.300 0.086 0.000 1.063 820 M CA 1.421 56.749 55.300 0.047 0.000 1.097 820 M CB 0.184 32.808 32.600 0.040 0.000 1.382 820 M HN 0.193 nan 8.290 nan 0.000 0.413 821 L N -1.040 120.242 121.223 0.099 0.000 2.567 821 L HA 0.239 4.578 4.340 -0.000 0.000 0.225 821 L C 1.231 178.218 176.870 0.195 0.000 1.119 821 L CA 0.353 55.302 54.840 0.181 0.000 0.871 821 L CB -0.137 41.975 42.059 0.088 0.000 1.036 821 L HN 0.602 nan 8.230 nan 0.000 0.459 822 G N 0.999 109.863 108.800 0.108 0.000 2.160 822 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.244 822 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.244 822 G C 0.545 175.488 174.900 0.071 0.000 1.022 822 G CA 0.392 45.544 45.100 0.087 0.000 0.741 822 G HN 0.359 nan 8.290 nan 0.000 0.508 823 V N -3.345 116.596 119.914 0.045 0.000 3.166 823 V HA 0.489 4.609 4.120 -0.000 0.000 0.332 823 V C 0.649 176.740 176.094 -0.006 0.000 1.434 823 V CA 0.288 62.598 62.300 0.017 0.000 1.121 823 V CB 0.864 32.685 31.823 -0.002 0.000 1.062 823 V HN 0.416 nan 8.190 nan 0.000 0.489 824 Q N 2.078 121.877 119.800 -0.002 0.000 2.311 824 Q HA 0.458 4.798 4.340 -0.000 0.000 0.272 824 Q C 0.798 176.788 176.000 -0.016 0.000 1.012 824 Q CA 1.821 57.616 55.803 -0.013 0.000 0.891 824 Q CB 0.971 29.704 28.738 -0.009 0.000 1.201 824 Q HN 1.158 nan 8.270 nan 0.000 0.391 825 G N 2.670 111.454 108.800 -0.027 0.000 2.697 825 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.240 825 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.240 825 G C -0.537 174.343 174.900 -0.033 0.000 1.346 825 G CA -0.258 44.825 45.100 -0.028 0.000 0.887 825 G HN 1.043 nan 8.290 nan 0.000 0.569 826 A N -1.233 121.570 122.820 -0.028 0.000 2.407 826 A HA 0.493 4.813 4.320 -0.000 0.000 0.248 826 A C 0.868 178.447 177.584 -0.009 0.000 1.082 826 A CA 0.800 52.819 52.037 -0.031 0.000 0.785 826 A CB 0.637 19.631 19.000 -0.009 0.000 1.020 826 A HN 2.255 nan 8.150 nan 0.000 0.489 827 C N 3.657 122.951 119.300 -0.009 0.000 2.200 827 C HA 0.445 4.905 4.460 -0.000 0.000 0.328 827 C C 1.397 176.406 174.990 0.032 0.000 1.148 827 C CA -0.900 58.124 59.018 0.010 0.000 1.624 827 C CB -1.599 26.145 27.740 0.007 0.000 2.167 827 C HN 0.984 nan 8.230 nan 0.000 0.484 828 K N 2.458 122.879 120.400 0.036 0.000 2.001 828 K HA -0.114 4.206 4.320 -0.000 0.000 0.214 828 K C 1.381 178.011 176.600 0.050 0.000 1.050 828 K CA 2.081 58.396 56.287 0.048 0.000 0.934 828 K CB -0.180 32.341 32.500 0.036 0.000 0.718 828 K HN 0.624 nan 8.250 nan 0.000 0.443 829 D N -0.358 120.065 120.400 0.039 0.000 2.219 829 D HA -0.076 4.564 4.640 -0.000 0.000 0.205 829 D C -0.064 176.262 176.300 0.043 0.000 0.970 829 D CA 1.002 55.024 54.000 0.037 0.000 0.851 829 D CB -0.084 40.733 40.800 0.028 0.000 0.943 829 D HN 0.106 nan 8.370 nan 0.000 0.488 830 N N -0.386 118.341 118.700 0.045 0.000 2.732 830 N HA 0.181 4.921 4.740 -0.000 0.000 0.247 830 N C -2.969 172.570 175.510 0.048 0.000 1.305 830 N CA -1.620 51.459 53.050 0.049 0.000 0.762 830 N CB 1.185 39.694 38.487 0.037 0.000 1.361 830 N HN -0.287 nan 8.380 nan 0.000 0.545 831 P HA 0.161 nan 4.420 nan 0.000 0.258 831 P C 0.825 178.127 177.300 0.003 0.000 1.172 831 P CA 1.064 64.201 63.100 0.061 0.000 0.762 831 P CB 0.443 32.283 31.700 0.234 0.000 0.764 832 G N 3.159 111.921 108.800 -0.063 0.000 2.232 832 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.226 832 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.226 832 G C 1.211 176.090 174.900 -0.034 0.000 0.996 832 G CA 0.363 45.425 45.100 -0.064 0.000 0.626 832 G HN 0.500 nan 8.290 nan 0.000 0.509 833 E N 1.273 121.465 120.200 -0.013 0.000 2.153 833 E HA -0.054 4.296 4.350 -0.000 0.000 0.194 833 E C 2.224 178.819 176.600 -0.008 0.000 0.988 833 E CA 1.924 58.323 56.400 -0.002 0.000 0.811 833 E CB -0.278 29.430 29.700 0.014 0.000 0.746 833 E HN 0.522 nan 8.360 nan 0.000 0.466 834 N N -0.157 118.532 118.700 -0.019 0.000 2.171 834 N HA -0.059 4.681 4.740 -0.000 0.000 0.184 834 N C 1.496 176.982 175.510 -0.040 0.000 1.021 834 N CA 1.452 54.490 53.050 -0.021 0.000 0.854 834 N CB -0.524 37.947 38.487 -0.026 0.000 0.994 834 N HN 0.272 nan 8.380 nan 0.000 0.426 835 A N 1.261 124.049 122.820 -0.054 0.000 1.898 835 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 835 A C 2.238 179.793 177.584 -0.049 0.000 1.181 835 A CA 1.035 53.034 52.037 -0.063 0.000 0.620 835 A CB -0.342 18.613 19.000 -0.074 0.000 0.819 835 A HN 0.201 nan 8.150 nan 0.000 0.442 836 R N -1.130 119.349 120.500 -0.036 0.000 2.081 836 R HA -0.166 4.174 4.340 -0.000 0.000 0.235 836 R C 2.498 178.777 176.300 -0.036 0.000 1.131 836 R CA 1.620 57.704 56.100 -0.027 0.000 0.960 836 R CB -0.253 30.039 30.300 -0.013 0.000 0.856 836 R HN 0.620 nan 8.270 nan 0.000 0.436 837 Q N 1.033 120.812 119.800 -0.034 0.000 2.050 837 Q HA -0.157 4.182 4.340 -0.000 0.000 0.202 837 Q C 1.899 177.827 176.000 -0.120 0.000 0.980 837 Q CA 1.398 57.170 55.803 -0.052 0.000 0.840 837 Q CB -0.335 28.399 28.738 -0.007 0.000 0.898 837 Q HN 0.219 nan 8.270 nan 0.000 0.424 838 L N 0.179 121.342 121.223 -0.099 0.000 2.042 838 L HA -0.045 4.295 4.340 -0.000 0.000 0.210 838 L C 2.078 178.892 176.870 -0.093 0.000 1.076 838 L CA 2.287 57.058 54.840 -0.115 0.000 0.749 838 L CB -1.209 40.797 42.059 -0.089 0.000 0.893 838 L HN 0.269 nan 8.230 nan 0.000 0.432 839 A N -0.470 122.314 122.820 -0.060 0.000 1.902 839 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 839 A C 2.378 179.933 177.584 -0.049 0.000 1.181 839 A CA 1.622 53.642 52.037 -0.029 0.000 0.623 839 A CB -0.507 18.485 19.000 -0.014 0.000 0.818 839 A HN 0.506 nan 8.150 nan 0.000 0.443 840 R N -0.574 119.880 120.500 -0.076 0.000 2.081 840 R HA -0.055 4.285 4.340 -0.000 0.000 0.235 840 R C 2.000 178.219 176.300 -0.135 0.000 1.131 840 R CA 1.537 57.587 56.100 -0.084 0.000 0.960 840 R CB -0.570 29.685 30.300 -0.074 0.000 0.856 840 R HN 0.574 nan 8.270 nan 0.000 0.436 841 I N 0.467 120.898 120.570 -0.232 0.000 2.226 841 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 841 I C 2.365 178.389 176.117 -0.154 0.000 1.100 841 I CA 1.100 62.212 61.300 -0.313 0.000 1.374 841 I CB -0.245 37.472 38.000 -0.472 0.000 1.057 841 I HN -0.050 nan 8.210 nan 0.000 0.413 842 V N -0.012 119.847 119.914 -0.091 0.000 2.295 842 V HA -0.359 3.761 4.120 -0.000 0.000 0.246 842 V C 2.578 178.646 176.094 -0.043 0.000 1.049 842 V CA 2.028 64.307 62.300 -0.034 0.000 1.024 842 V CB -0.522 31.324 31.823 0.037 0.000 0.648 842 V HN 0.640 nan 8.190 nan 0.000 0.447 843 C N 0.764 120.040 119.300 -0.040 0.000 2.425 843 C HA -0.065 4.395 4.460 -0.000 0.000 0.277 843 C C 2.916 177.884 174.990 -0.037 0.000 1.280 843 C CA 0.951 59.949 59.018 -0.032 0.000 1.744 843 C CB -1.537 26.189 27.740 -0.023 0.000 1.989 843 C HN 0.660 nan 8.230 nan 0.000 0.491 844 G N -0.686 108.086 108.800 -0.047 0.000 2.402 844 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.216 844 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.216 844 G C 1.767 176.650 174.900 -0.029 0.000 1.162 844 G CA 1.512 46.592 45.100 -0.034 0.000 0.777 844 G HN 0.535 nan 8.290 nan 0.000 0.539 845 T N 0.829 115.359 114.554 -0.041 0.000 2.867 845 T HA -0.052 4.298 4.350 -0.000 0.000 0.268 845 T C 2.498 177.169 174.700 -0.047 0.000 1.057 845 T CA 0.912 62.991 62.100 -0.034 0.000 1.136 845 T CB -0.099 68.746 68.868 -0.039 0.000 0.874 845 T HN 0.050 nan 8.240 nan 0.000 0.466 846 V N 1.608 121.487 119.914 -0.059 0.000 2.343 846 V HA -0.167 3.953 4.120 -0.000 0.000 0.247 846 V C 2.427 178.495 176.094 -0.043 0.000 1.051 846 V CA 1.656 63.909 62.300 -0.077 0.000 1.036 846 V CB -0.531 31.252 31.823 -0.067 0.000 0.654 846 V HN 0.483 nan 8.190 nan 0.000 0.451 847 M N -0.279 119.304 119.600 -0.028 0.000 2.117 847 M HA -0.151 4.329 4.480 -0.000 0.000 0.262 847 M C 2.170 178.467 176.300 -0.005 0.000 1.065 847 M CA 2.107 57.396 55.300 -0.019 0.000 1.114 847 M CB -0.266 32.315 32.600 -0.031 0.000 1.361 847 M HN 0.356 nan 8.290 nan 0.000 0.408 848 A N 0.001 122.819 122.820 -0.003 0.000 1.902 848 A HA -0.078 4.241 4.320 -0.000 0.000 0.217 848 A C 2.239 179.844 177.584 0.035 0.000 1.181 848 A CA 1.875 53.919 52.037 0.012 0.000 0.623 848 A CB -1.613 17.395 19.000 0.013 0.000 0.818 848 A HN 0.628 nan 8.150 nan 0.000 0.443 849 G N -0.692 108.125 108.800 0.030 0.000 2.408 849 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.217 849 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.217 849 G C 1.403 176.457 174.900 0.257 0.000 1.150 849 G CA 0.892 46.057 45.100 0.108 0.000 0.776 849 G HN 0.486 nan 8.290 nan 0.000 0.542 850 E N 0.329 120.613 120.200 0.140 0.000 2.072 850 E HA -0.021 4.329 4.350 -0.000 0.000 0.191 850 E C 2.591 179.236 176.600 0.075 0.000 0.985 850 E CA 0.237 56.721 56.400 0.139 0.000 0.801 850 E CB -0.364 29.380 29.700 0.073 0.000 0.750 850 E HN 0.386 nan 8.360 nan 0.000 0.452 851 L N 0.645 121.895 121.223 0.045 0.000 1.989 851 L HA -0.224 4.116 4.340 -0.000 0.000 0.211 851 L C 2.707 179.591 176.870 0.022 0.000 1.071 851 L CA 1.419 56.271 54.840 0.021 0.000 0.749 851 L CB -0.346 41.719 42.059 0.010 0.000 0.890 851 L HN 0.133 nan 8.230 nan 0.000 0.431 852 S N -0.416 115.306 115.700 0.038 0.000 2.356 852 S HA -0.199 4.271 4.470 -0.000 0.000 0.223 852 S C 1.838 176.436 174.600 -0.003 0.000 1.032 852 S CA 1.486 59.701 58.200 0.024 0.000 1.005 852 S CB -0.237 62.987 63.200 0.040 0.000 0.867 852 S HN 0.315 nan 8.310 nan 0.000 0.449 853 L N 1.535 122.746 121.223 -0.020 0.000 2.056 853 L HA 0.071 4.411 4.340 -0.000 0.000 0.207 853 L C 2.199 179.017 176.870 -0.087 0.000 1.078 853 L CA 1.775 56.538 54.840 -0.128 0.000 0.749 853 L CB -0.651 41.160 42.059 -0.413 0.000 0.901 853 L HN 0.288 nan 8.230 nan 0.000 0.433 854 M N -0.533 119.041 119.600 -0.044 0.000 2.159 854 M HA -0.128 4.352 4.480 -0.000 0.000 0.263 854 M C 2.412 178.699 176.300 -0.021 0.000 1.063 854 M CA 1.688 56.972 55.300 -0.027 0.000 1.110 854 M CB -1.700 30.898 32.600 -0.004 0.000 1.374 854 M HN 0.447 nan 8.290 nan 0.000 0.411 855 A N 0.311 123.122 122.820 -0.015 0.000 1.877 855 A HA -0.006 4.314 4.320 -0.000 0.000 0.216 855 A C 2.459 180.032 177.584 -0.017 0.000 1.186 855 A CA 2.161 54.192 52.037 -0.011 0.000 0.620 855 A CB -0.944 18.053 19.000 -0.004 0.000 0.822 855 A HN 0.472 nan 8.150 nan 0.000 0.443 856 A N -0.302 122.503 122.820 -0.026 0.000 1.908 856 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 856 A C 2.161 179.725 177.584 -0.032 0.000 1.181 856 A CA 1.565 53.584 52.037 -0.030 0.000 0.627 856 A CB -0.602 18.373 19.000 -0.041 0.000 0.818 856 A HN 0.482 nan 8.150 nan 0.000 0.445 857 L N -1.030 120.169 121.223 -0.040 0.000 2.141 857 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 857 L C 3.043 179.899 176.870 -0.023 0.000 1.094 857 L CA 0.868 55.686 54.840 -0.036 0.000 0.763 857 L CB -0.487 41.546 42.059 -0.043 0.000 0.908 857 L HN 0.435 nan 8.230 nan 0.000 0.437 858 A N 0.078 122.888 122.820 -0.018 0.000 1.898 858 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 858 A C 2.508 180.087 177.584 -0.009 0.000 1.181 858 A CA 1.578 53.609 52.037 -0.010 0.000 0.620 858 A CB -0.575 18.422 19.000 -0.006 0.000 0.819 858 A HN 0.369 nan 8.150 nan 0.000 0.442 859 A N -1.318 121.496 122.820 -0.010 0.000 1.929 859 A HA 0.418 4.738 4.320 -0.000 0.000 0.216 859 A C 1.721 179.299 177.584 -0.010 0.000 1.176 859 A CA 1.638 53.670 52.037 -0.008 0.000 0.628 859 A CB -1.142 17.853 19.000 -0.008 0.000 0.816 859 A HN 2.174 nan 8.150 nan 0.000 0.444 860 G N 0.000 108.792 108.800 -0.014 0.000 5.446 860 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 860 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 860 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 860 G HN 0.000 nan 8.290 nan 0.000 0.925