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 1hwk_1_B DATA FIRST_RESID 463 DATA SEQUENCE SDAEIIQLVN XXXXXAYKLE 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 0.000 174.598 174.600 -0.004 0.000 1.055 463 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 463 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 464 D N 1.912 122.311 120.400 -0.002 0.000 2.133 464 D HA -0.058 4.584 4.640 0.003 0.000 0.195 464 D C 2.319 178.612 176.300 -0.011 0.000 0.997 464 D CA 2.335 56.331 54.000 -0.006 0.000 0.840 464 D CB -0.766 40.032 40.800 -0.004 0.000 0.947 464 D HN 0.801 nan 8.370 nan 0.000 0.452 465 A N 1.240 124.055 122.820 -0.009 0.000 1.892 465 A HA -0.276 4.046 4.320 0.003 0.000 0.218 465 A C 2.061 179.638 177.584 -0.012 0.000 1.188 465 A CA 2.297 54.328 52.037 -0.011 0.000 0.631 465 A CB -0.742 18.253 19.000 -0.008 0.000 0.822 465 A HN 0.516 nan 8.150 nan 0.000 0.447 466 E N -0.374 119.820 120.200 -0.011 0.000 2.152 466 E HA -0.058 4.294 4.350 0.003 0.000 0.192 466 E C 1.859 178.450 176.600 -0.014 0.000 0.983 466 E CA 1.008 57.401 56.400 -0.012 0.000 0.818 466 E CB -0.426 29.268 29.700 -0.010 0.000 0.758 466 E HN 0.650 nan 8.360 nan 0.000 0.467 467 I N 1.266 121.827 120.570 -0.015 0.000 2.315 467 I HA -0.220 3.952 4.170 0.003 0.000 0.248 467 I C 2.487 178.592 176.117 -0.022 0.000 1.117 467 I CA 1.010 62.299 61.300 -0.018 0.000 1.404 467 I CB -0.206 37.783 38.000 -0.018 0.000 1.071 467 I HN 0.112 nan 8.210 nan 0.000 0.419 468 I N 0.550 121.108 120.570 -0.021 0.000 2.226 468 I HA -0.316 3.855 4.170 0.003 0.000 0.245 468 I C 2.694 178.797 176.117 -0.022 0.000 1.100 468 I CA 1.337 62.623 61.300 -0.023 0.000 1.374 468 I CB -0.311 37.676 38.000 -0.023 0.000 1.057 468 I HN 0.291 nan 8.210 nan 0.000 0.413 469 Q N 1.204 120.993 119.800 -0.019 0.000 2.170 469 Q HA -0.199 4.143 4.340 0.003 0.000 0.203 469 Q C 1.956 177.944 176.000 -0.020 0.000 0.976 469 Q CA 1.796 57.588 55.803 -0.018 0.000 0.858 469 Q CB -0.347 28.382 28.738 -0.015 0.000 0.907 469 Q HN 0.317 nan 8.270 nan 0.000 0.433 470 L N -0.660 120.550 121.223 -0.021 0.000 1.994 470 L HA -0.136 4.206 4.340 0.003 0.000 0.208 470 L C 2.360 179.212 176.870 -0.029 0.000 1.071 470 L CA 1.414 56.240 54.840 -0.024 0.000 0.745 470 L CB -0.900 41.145 42.059 -0.024 0.000 0.892 470 L HN 0.159 nan 8.230 nan 0.000 0.431 471 V N -0.863 119.032 119.914 -0.032 0.000 2.626 471 V HA -0.120 4.002 4.120 0.003 0.000 0.252 471 V C 0.729 176.802 176.094 -0.035 0.000 1.067 471 V CA 0.569 62.845 62.300 -0.039 0.000 1.081 471 V CB -0.827 30.972 31.823 -0.041 0.000 0.686 471 V HN 0.672 nan 8.190 nan 0.000 0.468 479 Y N -0.397 119.899 120.300 -0.006 0.000 2.734 479 Y HA 0.439 4.994 4.550 0.007 0.000 0.278 479 Y C 0.732 176.631 175.900 -0.001 0.000 1.108 479 Y CA -0.284 57.814 58.100 -0.004 0.000 1.211 479 Y CB -0.148 38.312 38.460 -0.000 0.000 1.182 479 Y HN 0.555 nan 8.280 nan 0.000 0.547 480 K N -0.089 120.315 120.400 0.007 0.000 2.498 480 K HA 0.212 4.533 4.320 0.003 0.000 0.207 480 K C 0.507 177.116 176.600 0.014 0.000 1.033 480 K CA -0.167 56.135 56.287 0.026 0.000 1.138 480 K CB 0.187 32.658 32.500 -0.048 0.000 0.860 480 K HN 0.188 nan 8.250 nan 0.000 0.490 481 L N 1.409 122.645 121.223 0.021 0.000 2.013 481 L HA -0.177 4.165 4.340 0.003 0.000 0.212 481 L C 1.810 178.677 176.870 -0.005 0.000 1.073 481 L CA 1.886 56.726 54.840 0.001 0.000 0.753 481 L CB -1.176 40.883 42.059 0.001 0.000 0.890 481 L HN 0.341 nan 8.230 nan 0.000 0.432 482 E N -0.377 119.833 120.200 0.017 0.000 2.110 482 E HA -0.148 4.203 4.350 0.003 0.000 0.193 482 E C 2.210 178.791 176.600 -0.031 0.000 0.988 482 E CA 1.734 58.132 56.400 -0.004 0.000 0.804 482 E CB -0.223 29.528 29.700 0.085 0.000 0.745 482 E HN 0.661 nan 8.360 nan 0.000 0.458 483 T N -1.020 113.535 114.554 0.002 0.000 2.809 483 T HA -0.075 4.276 4.350 0.003 0.000 0.260 483 T C 1.876 176.565 174.700 -0.019 0.000 1.039 483 T CA 0.670 62.767 62.100 -0.004 0.000 1.141 483 T CB -0.463 68.414 68.868 0.016 0.000 0.869 483 T HN 0.080 nan 8.240 nan 0.000 0.437 484 L N 0.754 121.966 121.223 -0.019 0.000 2.079 484 L HA 0.229 4.571 4.340 0.003 0.000 0.210 484 L C 1.208 178.060 176.870 -0.030 0.000 1.081 484 L CA 1.387 56.212 54.840 -0.025 0.000 0.752 484 L CB -0.488 41.554 42.059 -0.028 0.000 0.896 484 L HN 0.419 nan 8.230 nan 0.000 0.433 485 I N -2.604 117.943 120.570 -0.038 0.000 4.317 485 I HA 0.227 4.398 4.170 0.003 0.000 0.230 485 I C 1.114 177.194 176.117 -0.062 0.000 1.377 485 I CA -0.491 60.783 61.300 -0.043 0.000 1.268 485 I CB 0.411 38.387 38.000 -0.040 0.000 1.507 485 I HN -0.161 nan 8.210 nan 0.000 0.552 486 E N 0.239 120.396 120.200 -0.072 0.000 2.645 486 E HA 0.065 4.416 4.350 0.003 0.000 0.198 486 E C 0.431 176.934 176.600 -0.162 0.000 1.091 486 E CA 0.085 56.428 56.400 -0.096 0.000 1.096 486 E CB -0.271 29.396 29.700 -0.055 0.000 2.013 486 E HN 0.460 nan 8.360 nan 0.000 0.537 487 T N -0.024 114.472 114.554 -0.098 0.000 2.928 487 T HA -0.005 4.347 4.350 0.003 0.000 0.305 487 T C 0.622 175.268 174.700 -0.090 0.000 1.035 487 T CA 0.540 62.594 62.100 -0.075 0.000 1.145 487 T CB 0.160 69.036 68.868 0.014 0.000 0.963 487 T HN 0.303 nan 8.240 nan 0.000 0.545 488 H N 2.151 121.253 119.070 0.053 0.000 2.293 488 H HA 0.005 4.563 4.556 0.003 0.000 0.300 488 H C 2.219 177.526 175.328 -0.035 0.000 1.082 488 H CA 2.095 58.158 56.048 0.024 0.000 1.308 488 H CB 0.123 29.950 29.762 0.109 0.000 1.375 488 H HN 0.815 nan 8.280 nan 0.000 0.495 489 E N 0.877 121.202 120.200 0.209 0.000 2.118 489 E HA -0.256 4.096 4.350 0.003 0.000 0.195 489 E C 2.345 179.034 176.600 0.148 0.000 0.992 489 E CA 1.013 57.532 56.400 0.199 0.000 0.804 489 E CB 0.056 29.926 29.700 0.283 0.000 0.741 489 E HN 0.310 nan 8.360 nan 0.000 0.458 490 R N -0.420 120.140 120.500 0.100 0.000 2.092 490 R HA -0.079 4.263 4.340 0.003 0.000 0.231 490 R C 2.345 178.656 176.300 0.020 0.000 1.119 490 R CA 1.383 57.523 56.100 0.068 0.000 0.970 490 R CB -0.457 29.868 30.300 0.041 0.000 0.864 490 R HN 0.243 nan 8.270 nan 0.000 0.440 491 G N 0.121 108.918 108.800 -0.006 0.000 2.446 491 G HA2 -0.235 3.727 3.960 0.003 0.000 0.217 491 G HA3 -0.235 3.727 3.960 0.003 0.000 0.217 491 G C 1.371 176.242 174.900 -0.049 0.000 1.168 491 G CA 1.022 46.105 45.100 -0.028 0.000 0.771 491 G HN 0.223 nan 8.290 nan 0.000 0.551 492 V N 0.731 120.595 119.914 -0.082 0.000 2.295 492 V HA -0.192 3.930 4.120 0.003 0.000 0.246 492 V C 3.012 179.025 176.094 -0.135 0.000 1.049 492 V CA 2.226 64.453 62.300 -0.122 0.000 1.024 492 V CB -0.572 31.140 31.823 -0.185 0.000 0.648 492 V HN 0.484 nan 8.190 nan 0.000 0.447 493 S N -0.338 115.313 115.700 -0.081 0.000 2.359 493 S HA -0.204 4.268 4.470 0.003 0.000 0.224 493 S C 1.912 176.435 174.600 -0.127 0.000 1.035 493 S CA 2.045 60.155 58.200 -0.150 0.000 1.018 493 S CB -0.380 62.847 63.200 0.046 0.000 0.876 493 S HN 0.502 nan 8.310 nan 0.000 0.448 494 I N 0.877 121.407 120.570 -0.067 0.000 2.252 494 I HA -0.117 4.054 4.170 0.003 0.000 0.245 494 I C 2.742 178.819 176.117 -0.065 0.000 1.102 494 I CA 1.345 62.612 61.300 -0.056 0.000 1.385 494 I CB -0.301 37.679 38.000 -0.034 0.000 1.064 494 I HN 0.287 nan 8.210 nan 0.000 0.414 495 R N 0.979 121.440 120.500 -0.066 0.000 2.096 495 R HA -0.167 4.175 4.340 0.003 0.000 0.235 495 R C 2.417 178.671 176.300 -0.077 0.000 1.127 495 R CA 1.414 57.481 56.100 -0.054 0.000 0.968 495 R CB -0.083 30.194 30.300 -0.039 0.000 0.861 495 R HN 0.240 nan 8.270 nan 0.000 0.440 496 R N 0.045 120.468 120.500 -0.128 0.000 2.070 496 R HA -0.147 4.194 4.340 0.003 0.000 0.233 496 R C 2.513 178.741 176.300 -0.121 0.000 1.137 496 R CA 2.128 58.135 56.100 -0.156 0.000 0.945 496 R CB -0.286 29.842 30.300 -0.286 0.000 0.845 496 R HN 0.402 nan 8.270 nan 0.000 0.430 497 Q N 0.469 120.200 119.800 -0.114 0.000 2.061 497 Q HA -0.178 4.164 4.340 0.003 0.000 0.204 497 Q C 2.252 178.217 176.000 -0.058 0.000 0.984 497 Q CA 1.433 57.188 55.803 -0.081 0.000 0.846 497 Q CB -0.203 28.495 28.738 -0.067 0.000 0.902 497 Q HN 0.322 nan 8.270 nan 0.000 0.421 498 L N 0.025 121.217 121.223 -0.051 0.000 2.046 498 L HA -0.208 4.134 4.340 0.003 0.000 0.208 498 L C 2.303 179.153 176.870 -0.033 0.000 1.077 498 L CA 0.574 55.392 54.840 -0.037 0.000 0.747 498 L CB -0.344 41.697 42.059 -0.030 0.000 0.896 498 L HN 0.256 nan 8.230 nan 0.000 0.432 499 L N -0.963 120.237 121.223 -0.039 0.000 2.093 499 L HA -0.142 4.199 4.340 0.003 0.000 0.208 499 L C 2.545 179.394 176.870 -0.034 0.000 1.085 499 L CA 1.618 56.439 54.840 -0.032 0.000 0.755 499 L CB -0.518 41.520 42.059 -0.035 0.000 0.904 499 L HN 0.090 nan 8.230 nan 0.000 0.435 500 S N 0.228 115.901 115.700 -0.046 0.000 2.402 500 S HA -0.229 4.243 4.470 0.003 0.000 0.233 500 S C 1.651 176.232 174.600 -0.032 0.000 1.030 500 S CA 1.708 59.882 58.200 -0.044 0.000 1.003 500 S CB -0.425 62.741 63.200 -0.056 0.000 0.813 500 S HN 0.693 nan 8.310 nan 0.000 0.477 501 K N 0.947 121.330 120.400 -0.029 0.000 2.459 501 K HA 0.125 4.447 4.320 0.003 0.000 0.193 501 K C 1.173 177.763 176.600 -0.017 0.000 1.030 501 K CA 0.639 56.913 56.287 -0.022 0.000 1.026 501 K CB -0.017 32.470 32.500 -0.021 0.000 0.809 501 K HN 0.162 nan 8.250 nan 0.000 0.504 502 K N 0.846 121.236 120.400 -0.016 0.000 2.353 502 K HA 0.236 4.558 4.320 0.003 0.000 0.195 502 K C 0.011 176.605 176.600 -0.010 0.000 1.031 502 K CA -0.147 56.133 56.287 -0.011 0.000 1.079 502 K CB 0.347 32.842 32.500 -0.008 0.000 0.857 502 K HN 0.071 nan 8.250 nan 0.000 0.535 503 L N 1.290 122.505 121.223 -0.013 0.000 2.357 503 L HA 0.117 4.459 4.340 0.003 0.000 0.273 503 L C 1.648 178.512 176.870 -0.009 0.000 1.080 503 L CA -0.392 54.441 54.840 -0.011 0.000 0.803 503 L CB 1.504 43.554 42.059 -0.015 0.000 1.174 503 L HN 0.084 nan 8.230 nan 0.000 0.443 504 S N 0.076 115.773 115.700 -0.006 0.000 2.469 504 S HA -0.076 4.396 4.470 0.003 0.000 0.238 504 S C 0.709 175.306 174.600 -0.005 0.000 0.998 504 S CA 0.801 58.998 58.200 -0.005 0.000 0.957 504 S CB -0.015 63.183 63.200 -0.003 0.000 0.764 504 S HN 0.664 nan 8.310 nan 0.000 0.514 505 E N 1.069 121.265 120.200 -0.007 0.000 2.731 505 E HA 0.346 4.697 4.350 0.003 0.000 0.248 505 E C -2.435 174.157 176.600 -0.013 0.000 1.084 505 E CA -2.247 54.149 56.400 -0.007 0.000 0.776 505 E CB 1.614 31.313 29.700 -0.001 0.000 1.404 505 E HN 0.070 nan 8.360 nan 0.000 0.395 506 P HA -0.198 nan 4.420 nan 0.000 0.218 506 P C 1.028 178.306 177.300 -0.036 0.000 1.150 506 P CA 1.437 64.521 63.100 -0.026 0.000 0.841 506 P CB 0.292 31.977 31.700 -0.024 0.000 0.784 507 S N -2.163 113.517 115.700 -0.034 0.000 2.605 507 S HA 0.055 4.527 4.470 0.003 0.000 0.217 507 S C 1.672 176.243 174.600 -0.049 0.000 0.958 507 S CA 0.305 58.475 58.200 -0.050 0.000 0.919 507 S CB -1.085 62.086 63.200 -0.050 0.000 0.780 507 S HN 0.184 nan 8.310 nan 0.000 0.507 508 S N 2.232 117.915 115.700 -0.028 0.000 2.419 508 S HA 0.003 4.475 4.470 0.003 0.000 0.235 508 S C 1.544 176.133 174.600 -0.018 0.000 1.019 508 S CA 0.732 58.926 58.200 -0.010 0.000 0.982 508 S CB -0.845 62.354 63.200 -0.002 0.000 0.789 508 S HN 0.593 nan 8.310 nan 0.000 0.490 509 L N 0.980 122.175 121.223 -0.048 0.000 2.554 509 L HA 0.056 4.398 4.340 0.003 0.000 0.226 509 L C 2.827 179.647 176.870 -0.084 0.000 1.137 509 L CA 0.550 55.355 54.840 -0.060 0.000 0.863 509 L CB -0.606 41.401 42.059 -0.086 0.000 0.985 509 L HN 0.440 nan 8.230 nan 0.000 0.451 510 Q N 0.735 120.451 119.800 -0.140 0.000 2.142 510 Q HA -0.273 4.068 4.340 0.003 0.000 0.213 510 Q C 1.364 177.154 176.000 -0.349 0.000 1.004 510 Q CA 2.300 57.929 55.803 -0.290 0.000 0.883 510 Q CB -0.189 28.280 28.738 -0.448 0.000 0.939 510 Q HN 0.577 nan 8.270 nan 0.000 0.413 511 Y N -0.565 119.732 120.300 -0.005 0.000 2.461 511 Y HA 0.162 4.712 4.550 0.001 0.000 0.277 511 Y C -0.102 175.777 175.900 -0.035 0.000 1.182 511 Y CA -0.803 57.290 58.100 -0.012 0.000 1.276 511 Y CB 0.623 39.075 38.460 -0.013 0.000 1.087 511 Y HN 0.140 nan 8.280 nan 0.000 0.519 512 L N 3.381 124.634 121.223 0.051 0.000 2.295 512 L HA 0.420 4.762 4.340 0.003 0.000 0.288 512 L C -2.602 174.242 176.870 -0.044 0.000 1.079 512 L CA -2.426 52.403 54.840 -0.018 0.000 0.830 512 L CB 0.182 42.224 42.059 -0.028 0.000 1.200 512 L HN -0.169 nan 8.230 nan 0.000 0.438 513 P HA 0.142 nan 4.420 nan 0.000 0.270 513 P C -0.999 176.100 177.300 -0.336 0.000 1.223 513 P CA 0.358 63.251 63.100 -0.345 0.000 0.785 513 P CB 0.304 31.557 31.700 -0.745 0.000 0.923 514 Y N -1.925 118.274 120.300 -0.168 0.000 2.633 514 Y HA 0.356 4.907 4.550 0.002 0.000 0.298 514 Y C 0.228 176.407 175.900 0.465 0.000 0.951 514 Y CA -0.563 57.667 58.100 0.216 0.000 1.079 514 Y CB -0.006 38.539 38.460 0.143 0.000 1.430 514 Y HN -0.001 nan 8.280 nan 0.000 0.590 515 R N 2.610 122.907 120.500 -0.338 0.000 2.531 515 R HA 0.194 4.536 4.340 0.003 0.000 0.273 515 R C -0.740 175.621 176.300 0.101 0.000 1.070 515 R CA 0.070 56.030 56.100 -0.234 0.000 1.112 515 R CB 0.109 30.171 30.300 -0.396 0.000 1.049 515 R HN 0.229 nan 8.270 nan 0.000 0.508 516 D N 0.948 121.399 120.400 0.085 0.000 2.812 516 D HA -0.254 4.387 4.640 0.003 0.000 0.237 516 D C -1.274 175.059 176.300 0.056 0.000 1.162 516 D CA 1.256 55.295 54.000 0.066 0.000 0.740 516 D CB -1.016 39.805 40.800 0.035 0.000 1.000 516 D HN 0.428 nan 8.370 nan 0.000 0.416 517 Y N 0.539 120.755 120.300 -0.140 0.000 2.433 517 Y HA 0.291 4.844 4.550 0.005 0.000 0.337 517 Y C -0.316 175.331 175.900 -0.421 0.000 1.026 517 Y CA -1.265 56.577 58.100 -0.431 0.000 1.037 517 Y CB 1.184 39.175 38.460 -0.781 0.000 1.245 517 Y HN -0.077 nan 8.280 nan 0.000 0.443 518 N N 5.179 123.268 118.700 -1.018 0.000 2.605 518 N HA -0.039 4.702 4.740 0.003 0.000 0.282 518 N C -0.197 174.895 175.510 -0.696 0.000 1.206 518 N CA 0.605 53.255 53.050 -0.667 0.000 1.074 518 N CB -0.264 37.898 38.487 -0.541 0.000 1.434 518 N HN 0.769 nan 8.380 nan 0.000 0.506 519 Y N 0.308 120.453 120.300 -0.259 0.000 2.578 519 Y HA -0.027 4.524 4.550 0.001 0.000 0.297 519 Y C 2.167 177.808 175.900 -0.431 0.000 1.176 519 Y CA 0.053 58.057 58.100 -0.161 0.000 1.315 519 Y CB 0.273 38.726 38.460 -0.013 0.000 1.031 519 Y HN 0.405 nan 8.280 nan 0.000 0.524 520 S N 0.303 115.826 115.700 -0.295 0.000 2.356 520 S HA -0.180 4.291 4.470 0.003 0.000 0.223 520 S C 1.855 176.355 174.600 -0.166 0.000 1.032 520 S CA 1.232 59.257 58.200 -0.292 0.000 1.005 520 S CB -0.452 62.680 63.200 -0.113 0.000 0.867 520 S HN 0.465 nan 8.310 nan 0.000 0.449 521 L N 0.967 122.107 121.223 -0.140 0.000 2.395 521 L HA 0.054 4.395 4.340 0.003 0.000 0.218 521 L C 2.019 178.866 176.870 -0.038 0.000 1.130 521 L CA 0.316 55.105 54.840 -0.085 0.000 0.826 521 L CB -0.376 41.618 42.059 -0.107 0.000 0.941 521 L HN 0.183 nan 8.230 nan 0.000 0.451 522 V N -0.983 118.923 119.914 -0.014 0.000 2.426 522 V HA -0.044 4.078 4.120 0.003 0.000 0.242 522 V C 1.236 177.372 176.094 0.071 0.000 1.036 522 V CA 0.259 62.605 62.300 0.076 0.000 1.044 522 V CB -0.121 31.835 31.823 0.222 0.000 0.688 522 V HN 0.378 nan 8.190 nan 0.000 0.462 523 M N 2.025 121.649 119.600 0.040 0.000 2.327 523 M HA 0.370 4.851 4.480 0.003 0.000 0.353 523 M C 0.907 177.244 176.300 0.062 0.000 1.539 523 M CA 0.834 56.173 55.300 0.065 0.000 1.039 523 M CB -0.714 31.937 32.600 0.085 0.000 1.967 523 M HN 0.406 nan 8.290 nan 0.000 0.459 524 G N 3.823 112.661 108.800 0.063 0.000 2.272 524 G HA2 0.040 4.002 3.960 0.003 0.000 0.280 524 G HA3 0.040 4.002 3.960 0.003 0.000 0.280 524 G C 0.275 175.196 174.900 0.035 0.000 1.067 524 G CA 0.251 45.381 45.100 0.049 0.000 0.902 524 G HN 1.917 nan 8.290 nan 0.000 0.500 525 A N -3.219 119.620 122.820 0.032 0.000 2.018 525 A HA 0.403 4.725 4.320 0.003 0.000 0.165 525 A C 1.382 178.980 177.584 0.024 0.000 1.969 525 A CA 1.494 53.544 52.037 0.022 0.000 1.528 525 A CB -0.218 18.791 19.000 0.016 0.000 1.630 525 A HN 1.054 nan 8.150 nan 0.000 0.325 526 C N -1.024 118.298 119.300 0.036 0.000 3.919 526 C HA 0.619 5.080 4.460 0.003 0.000 0.422 526 C C 0.382 175.402 174.990 0.049 0.000 1.533 526 C CA 0.192 59.235 59.018 0.041 0.000 2.014 526 C CB -0.295 27.474 27.740 0.049 0.000 2.967 526 C HN 0.764 nan 8.230 nan 0.000 0.692 527 C N 1.038 120.373 119.300 0.059 0.000 3.302 527 C HA 0.604 5.066 4.460 0.003 0.000 0.347 527 C C -1.961 173.060 174.990 0.052 0.000 1.218 527 C CA -0.194 58.859 59.018 0.058 0.000 1.234 527 C CB 1.090 28.881 27.740 0.085 0.000 1.551 527 C HN 0.524 nan 8.230 nan 0.000 0.501 528 E N 1.692 121.908 120.200 0.028 0.000 2.359 528 E HA 0.551 4.903 4.350 0.003 0.000 0.266 528 E C -0.385 176.221 176.600 0.010 0.000 0.920 528 E CA -0.439 55.968 56.400 0.012 0.000 0.788 528 E CB 0.637 30.314 29.700 -0.039 0.000 1.279 528 E HN 0.605 nan 8.360 nan 0.000 0.438 529 N N -0.642 118.067 118.700 0.016 0.000 2.714 529 N HA -0.149 4.593 4.740 0.003 0.000 0.252 529 N C -0.952 174.573 175.510 0.025 0.000 1.014 529 N CA 0.452 53.519 53.050 0.027 0.000 0.735 529 N CB -1.723 36.769 38.487 0.009 0.000 0.924 529 N HN 0.201 nan 8.380 nan 0.000 0.540 530 V N 1.153 121.087 119.914 0.032 0.000 2.529 530 V HA 0.033 4.154 4.120 0.003 0.000 0.292 530 V C 1.906 178.002 176.094 0.003 0.000 1.028 530 V CA 0.369 62.695 62.300 0.043 0.000 1.074 530 V CB 0.537 32.407 31.823 0.079 0.000 0.958 530 V HN 0.443 nan 8.190 nan 0.000 0.481 531 I N 1.558 122.143 120.570 0.025 0.000 4.147 531 I HA 0.760 4.931 4.170 0.003 0.000 0.329 531 I C 0.654 176.790 176.117 0.032 0.000 1.424 531 I CA 0.296 61.587 61.300 -0.015 0.000 1.127 531 I CB 0.438 38.418 38.000 -0.034 0.000 1.128 531 I HN 0.743 nan 8.210 nan 0.000 0.417 532 G N 1.639 110.534 108.800 0.159 0.000 2.291 532 G HA2 0.154 4.115 3.960 0.003 0.000 0.249 532 G HA3 0.154 4.115 3.960 0.003 0.000 0.249 532 G C -1.785 173.269 174.900 0.258 0.000 1.340 532 G CA -0.258 45.002 45.100 0.266 0.000 1.017 532 G HN 0.478 nan 8.290 nan 0.000 0.470 533 Y N -2.529 117.774 120.300 0.005 0.000 2.571 533 Y HA 0.856 5.406 4.550 0.001 0.000 0.341 533 Y C -0.569 175.288 175.900 -0.072 0.000 1.076 533 Y CA -1.767 56.251 58.100 -0.137 0.000 1.029 533 Y CB 1.976 40.167 38.460 -0.449 0.000 1.308 533 Y HN 0.786 nan 8.280 nan 0.000 0.461 534 M N 4.112 123.776 119.600 0.106 0.000 2.066 534 M HA 0.599 5.081 4.480 0.003 0.000 0.340 534 M C -3.011 173.358 176.300 0.114 0.000 1.053 534 M CA -2.803 52.530 55.300 0.054 0.000 0.983 534 M CB 0.876 33.497 32.600 0.034 0.000 1.520 534 M HN 0.489 nan 8.290 nan 0.000 0.428 535 P HA 0.330 nan 4.420 nan 0.000 0.282 535 P C -1.230 176.110 177.300 0.067 0.000 1.274 535 P CA -0.225 62.950 63.100 0.125 0.000 0.770 535 P CB 0.369 32.145 31.700 0.126 0.000 0.867 536 I N 5.293 125.898 120.570 0.058 0.000 2.362 536 I HA 0.294 4.466 4.170 0.003 0.000 0.289 536 I C -2.113 174.025 176.117 0.036 0.000 0.994 536 I CA -3.289 58.035 61.300 0.040 0.000 1.158 536 I CB 0.838 38.860 38.000 0.036 0.000 1.315 536 I HN 0.162 nan 8.210 nan 0.000 0.451 537 P HA 0.095 nan 4.420 nan 0.000 0.264 537 P C -0.512 176.803 177.300 0.024 0.000 1.183 537 P CA 0.005 63.120 63.100 0.025 0.000 0.763 537 P CB 0.605 32.316 31.700 0.019 0.000 0.807 538 V N 3.476 123.404 119.914 0.024 0.000 2.384 538 V HA 0.650 4.772 4.120 0.003 0.000 0.287 538 V C 0.763 176.869 176.094 0.020 0.000 1.020 538 V CA -0.209 62.104 62.300 0.022 0.000 0.850 538 V CB 1.484 33.320 31.823 0.022 0.000 0.987 538 V HN 0.771 nan 8.190 nan 0.000 0.436 539 G N 2.570 111.382 108.800 0.020 0.000 2.537 539 G HA2 0.676 4.638 3.960 0.003 0.000 0.323 539 G HA3 0.676 4.638 3.960 0.003 0.000 0.323 539 G C -1.340 173.573 174.900 0.021 0.000 1.207 539 G CA -0.698 44.414 45.100 0.019 0.000 0.976 539 G HN 0.680 nan 8.290 nan 0.000 0.487 540 V N -0.329 119.598 119.914 0.021 0.000 2.604 540 V HA 0.824 4.945 4.120 0.003 0.000 0.305 540 V C -0.343 175.767 176.094 0.026 0.000 1.043 540 V CA -0.469 61.847 62.300 0.025 0.000 0.888 540 V CB 1.393 33.232 31.823 0.026 0.000 0.995 540 V HN 1.356 nan 8.190 nan 0.000 0.429 541 A N 4.559 127.397 122.820 0.030 0.000 2.330 541 A HA 1.046 5.368 4.320 0.003 0.000 0.313 541 A C 0.131 177.740 177.584 0.041 0.000 1.124 541 A CA 0.194 52.249 52.037 0.031 0.000 0.774 541 A CB 1.323 20.339 19.000 0.027 0.000 1.198 541 A HN 2.219 nan 8.150 nan 0.000 0.465 542 G N 1.612 110.436 108.800 0.039 0.000 2.341 542 G HA2 0.497 4.459 3.960 0.003 0.000 0.293 542 G HA3 0.497 4.459 3.960 0.003 0.000 0.293 542 G C -3.428 171.493 174.900 0.035 0.000 1.298 542 G CA -0.434 44.695 45.100 0.048 0.000 0.868 542 G HN 0.687 nan 8.290 nan 0.000 0.540 543 P HA 0.458 nan 4.420 nan 0.000 0.275 543 P C -0.772 176.567 177.300 0.066 0.000 1.228 543 P CA -0.332 62.796 63.100 0.047 0.000 0.786 543 P CB 1.793 33.505 31.700 0.020 0.000 0.927 544 L N 4.267 125.558 121.223 0.114 0.000 2.255 544 L HA 0.290 4.631 4.340 0.003 0.000 0.289 544 L C -0.626 176.341 176.870 0.163 0.000 1.046 544 L CA -0.438 54.481 54.840 0.131 0.000 0.816 544 L CB -0.049 42.101 42.059 0.151 0.000 1.197 544 L HN 0.351 nan 8.230 nan 0.000 0.427 545 C N 6.326 125.686 119.300 0.100 0.000 2.289 545 C HA 0.523 4.984 4.460 0.003 0.000 0.340 545 C C -0.003 175.054 174.990 0.112 0.000 1.152 545 C CA -0.605 58.462 59.018 0.083 0.000 1.650 545 C CB -1.069 26.697 27.740 0.043 0.000 2.203 545 C HN 0.688 nan 8.230 nan 0.000 0.511 546 L N 4.318 125.650 121.223 0.182 0.000 2.409 546 L HA 0.465 4.807 4.340 0.003 0.000 0.272 546 L C -0.157 176.826 176.870 0.189 0.000 0.980 546 L CA 0.528 55.482 54.840 0.190 0.000 0.826 546 L CB 0.961 43.164 42.059 0.239 0.000 1.268 546 L HN 0.668 nan 8.230 nan 0.000 0.407 547 D N 4.182 124.650 120.400 0.114 0.000 2.689 547 D HA -0.247 4.395 4.640 0.003 0.000 0.237 547 D C 0.242 176.583 176.300 0.068 0.000 1.148 547 D CA 1.301 55.355 54.000 0.091 0.000 0.656 547 D CB -0.484 40.380 40.800 0.106 0.000 1.050 547 D HN 0.970 nan 8.370 nan 0.000 0.426 548 E N -2.414 117.814 120.200 0.045 0.000 3.286 548 E HA -0.275 4.077 4.350 0.003 0.000 0.292 548 E C 0.153 176.737 176.600 -0.026 0.000 0.928 548 E CA 1.235 57.642 56.400 0.012 0.000 0.982 548 E CB -0.635 29.071 29.700 0.010 0.000 1.500 548 E HN 0.509 nan 8.360 nan 0.000 0.441 549 K N 0.045 120.420 120.400 -0.041 0.000 2.352 549 K HA 0.555 4.877 4.320 0.003 0.000 0.240 549 K C -0.597 175.846 176.600 -0.262 0.000 1.017 549 K CA -0.696 55.466 56.287 -0.209 0.000 0.851 549 K CB 1.724 34.027 32.500 -0.330 0.000 1.261 549 K HN -0.054 nan 8.250 nan 0.000 0.451 550 E N 1.140 121.076 120.200 -0.440 0.000 2.224 550 E HA 0.341 4.693 4.350 0.003 0.000 0.265 550 E C -1.452 174.878 176.600 -0.450 0.000 0.878 550 E CA -0.490 55.740 56.400 -0.284 0.000 0.759 550 E CB 1.178 30.791 29.700 -0.146 0.000 1.164 550 E HN 0.243 nan 8.360 nan 0.000 0.414 551 F N 1.427 121.379 119.950 0.002 0.000 2.508 551 F HA 0.307 4.837 4.527 0.004 0.000 0.325 551 F C 0.293 176.095 175.800 0.003 0.000 1.090 551 F CA -0.981 57.021 58.000 0.002 0.000 0.945 551 F CB 1.676 40.678 39.000 0.003 0.000 1.156 551 F HN 0.120 nan 8.300 nan 0.000 0.463 552 Q N 2.992 122.907 119.800 0.192 0.000 2.400 552 Q HA 0.353 4.694 4.340 0.003 0.000 0.255 552 Q C -0.868 175.198 176.000 0.109 0.000 1.008 552 Q CA -0.514 55.355 55.803 0.109 0.000 0.841 552 Q CB 1.986 30.763 28.738 0.064 0.000 1.220 552 Q HN 0.397 nan 8.270 nan 0.000 0.474 553 V N 5.705 125.671 119.914 0.087 0.000 2.408 553 V HA 0.234 4.356 4.120 0.003 0.000 0.267 553 V C -1.875 174.241 176.094 0.038 0.000 1.047 553 V CA -1.481 60.853 62.300 0.055 0.000 0.937 553 V CB 0.811 32.654 31.823 0.034 0.000 0.999 553 V HN 0.514 nan 8.190 nan 0.000 0.472 554 P HA 0.361 nan 4.420 nan 0.000 0.281 554 P C -0.920 176.395 177.300 0.025 0.000 1.252 554 P CA -0.306 62.810 63.100 0.027 0.000 0.778 554 P CB 0.968 32.683 31.700 0.025 0.000 0.895 555 M N 2.669 122.282 119.600 0.023 0.000 2.106 555 M HA 0.435 4.916 4.480 0.003 0.000 0.288 555 M C -0.401 175.912 176.300 0.022 0.000 0.941 555 M CA -0.621 54.692 55.300 0.021 0.000 0.934 555 M CB 2.427 35.036 32.600 0.015 0.000 1.551 555 M HN 0.284 nan 8.290 nan 0.000 0.437 556 A N 2.664 125.500 122.820 0.026 0.000 2.316 556 A HA 0.721 5.042 4.320 0.003 0.000 0.311 556 A C -0.136 177.462 177.584 0.023 0.000 1.339 556 A CA -0.173 51.880 52.037 0.027 0.000 0.960 556 A CB 0.445 19.465 19.000 0.032 0.000 1.152 556 A HN 0.746 nan 8.150 nan 0.000 0.547 557 T N 0.111 114.676 114.554 0.019 0.000 2.821 557 T HA 0.554 4.905 4.350 0.003 0.000 0.306 557 T C 0.480 175.188 174.700 0.015 0.000 1.313 557 T CA 0.379 62.489 62.100 0.016 0.000 1.012 557 T CB 1.425 70.301 68.868 0.013 0.000 1.298 557 T HN 0.996 nan 8.240 nan 0.000 0.502 558 T N -0.907 113.654 114.554 0.012 0.000 3.145 558 T HA 0.379 4.731 4.350 0.003 0.000 0.281 558 T C 0.200 174.905 174.700 0.008 0.000 1.003 558 T CA -0.300 61.806 62.100 0.009 0.000 0.901 558 T CB -0.054 68.819 68.868 0.007 0.000 1.112 558 T HN 0.582 nan 8.240 nan 0.000 0.535 559 E N 1.519 121.725 120.200 0.011 0.000 2.089 559 E HA 0.513 4.865 4.350 0.003 0.000 0.284 559 E C 0.572 177.180 176.600 0.013 0.000 1.023 559 E CA -0.769 55.638 56.400 0.012 0.000 0.819 559 E CB 0.457 30.168 29.700 0.018 0.000 1.076 559 E HN 0.484 nan 8.360 nan 0.000 0.396 560 G N 2.652 111.457 108.800 0.008 0.000 2.432 560 G HA2 0.045 4.007 3.960 0.003 0.000 0.239 560 G HA3 0.045 4.007 3.960 0.003 0.000 0.239 560 G C 0.561 175.466 174.900 0.009 0.000 1.291 560 G CA -0.005 45.099 45.100 0.007 0.000 0.863 560 G HN 0.950 nan 8.290 nan 0.000 0.560 561 C N 0.973 120.280 119.300 0.011 0.000 5.189 561 C HA -0.189 4.273 4.460 0.003 0.000 0.253 561 C C 2.320 177.324 174.990 0.024 0.000 1.601 561 C CA 0.559 59.585 59.018 0.012 0.000 1.533 561 C CB -2.124 25.619 27.740 0.004 0.000 2.164 561 C HN 0.854 nan 8.230 nan 0.000 0.604 562 L N 1.458 122.701 121.223 0.033 0.000 1.994 562 L HA -0.041 4.300 4.340 0.003 0.000 0.208 562 L C 2.294 179.192 176.870 0.048 0.000 1.071 562 L CA 2.644 57.517 54.840 0.055 0.000 0.745 562 L CB -0.656 41.435 42.059 0.052 0.000 0.892 562 L HN 0.320 nan 8.230 nan 0.000 0.431 563 V N 0.221 120.154 119.914 0.031 0.000 2.295 563 V HA -0.286 3.836 4.120 0.003 0.000 0.246 563 V C 2.823 178.933 176.094 0.027 0.000 1.049 563 V CA 1.646 63.962 62.300 0.026 0.000 1.024 563 V CB -1.452 30.384 31.823 0.021 0.000 0.648 563 V HN 0.619 nan 8.190 nan 0.000 0.447 564 A N -0.707 122.127 122.820 0.024 0.000 1.877 564 A HA -0.254 4.067 4.320 0.003 0.000 0.216 564 A C 2.567 180.166 177.584 0.024 0.000 1.186 564 A CA 2.367 54.416 52.037 0.020 0.000 0.620 564 A CB -0.857 18.152 19.000 0.014 0.000 0.822 564 A HN 0.476 nan 8.150 nan 0.000 0.443 565 S N -1.063 114.656 115.700 0.031 0.000 2.368 565 S HA -0.135 4.337 4.470 0.003 0.000 0.225 565 S C 2.055 176.685 174.600 0.050 0.000 1.030 565 S CA 2.142 60.364 58.200 0.037 0.000 0.999 565 S CB -0.584 62.641 63.200 0.041 0.000 0.844 565 S HN 0.640 nan 8.310 nan 0.000 0.459 566 T N 1.790 116.379 114.554 0.058 0.000 2.788 566 T HA -0.062 4.290 4.350 0.003 0.000 0.268 566 T C 1.742 176.462 174.700 0.034 0.000 1.044 566 T CA 1.479 63.608 62.100 0.049 0.000 1.139 566 T CB -0.620 68.268 68.868 0.033 0.000 0.867 566 T HN 0.455 nan 8.240 nan 0.000 0.454 567 N N 1.091 119.809 118.700 0.030 0.000 2.120 567 N HA -0.073 4.669 4.740 0.003 0.000 0.188 567 N C 1.916 177.441 175.510 0.024 0.000 1.024 567 N CA 1.103 54.169 53.050 0.026 0.000 0.852 567 N CB -0.189 38.312 38.487 0.023 0.000 1.003 567 N HN 0.311 nan 8.380 nan 0.000 0.424 568 R N -0.443 120.071 120.500 0.023 0.000 2.105 568 R HA -0.073 4.268 4.340 0.003 0.000 0.239 568 R C 2.062 178.374 176.300 0.020 0.000 1.135 568 R CA 1.667 57.778 56.100 0.019 0.000 0.967 568 R CB -0.688 29.621 30.300 0.016 0.000 0.861 568 R HN 0.320 nan 8.270 nan 0.000 0.442 569 G N 0.127 108.942 108.800 0.025 0.000 2.418 569 G HA2 -0.269 3.693 3.960 0.003 0.000 0.217 569 G HA3 -0.269 3.693 3.960 0.003 0.000 0.217 569 G C 1.543 176.456 174.900 0.022 0.000 1.158 569 G CA 0.897 46.012 45.100 0.025 0.000 0.771 569 G HN 0.433 nan 8.290 nan 0.000 0.545 570 C N -0.078 119.237 119.300 0.025 0.000 2.413 570 C HA 0.024 4.486 4.460 0.003 0.000 0.276 570 C C 2.856 177.861 174.990 0.025 0.000 1.248 570 C CA 0.971 60.006 59.018 0.028 0.000 1.742 570 C CB -0.704 27.057 27.740 0.034 0.000 2.017 570 C HN 0.496 nan 8.230 nan 0.000 0.481 571 R N 1.775 122.288 120.500 0.022 0.000 2.083 571 R HA -0.075 4.266 4.340 0.003 0.000 0.237 571 R C 2.173 178.482 176.300 0.016 0.000 1.137 571 R CA 2.218 58.329 56.100 0.018 0.000 0.951 571 R CB -0.877 29.432 30.300 0.015 0.000 0.851 571 R HN 0.437 nan 8.270 nan 0.000 0.434 572 A N 0.191 123.020 122.820 0.015 0.000 1.933 572 A HA -0.101 4.221 4.320 0.003 0.000 0.218 572 A C 2.312 179.905 177.584 0.014 0.000 1.175 572 A CA 1.658 53.703 52.037 0.013 0.000 0.628 572 A CB -0.588 18.419 19.000 0.011 0.000 0.814 572 A HN 0.391 nan 8.150 nan 0.000 0.444 573 I N -0.561 120.018 120.570 0.015 0.000 2.252 573 I HA -0.160 4.011 4.170 0.003 0.000 0.245 573 I C 2.718 178.848 176.117 0.021 0.000 1.102 573 I CA 1.044 62.354 61.300 0.017 0.000 1.385 573 I CB -0.626 37.385 38.000 0.019 0.000 1.064 573 I HN 0.391 nan 8.210 nan 0.000 0.414 574 G N 1.133 109.946 108.800 0.022 0.000 2.418 574 G HA2 -0.195 3.767 3.960 0.003 0.000 0.217 574 G HA3 -0.195 3.767 3.960 0.003 0.000 0.217 574 G C 1.653 176.563 174.900 0.017 0.000 1.158 574 G CA 0.473 45.586 45.100 0.021 0.000 0.771 574 G HN 0.288 nan 8.290 nan 0.000 0.545 575 L N 0.876 122.108 121.223 0.015 0.000 2.465 575 L HA 0.113 4.455 4.340 0.003 0.000 0.224 575 L C 2.619 179.498 176.870 0.016 0.000 1.145 575 L CA 0.488 55.337 54.840 0.014 0.000 0.834 575 L CB -0.015 42.051 42.059 0.012 0.000 0.944 575 L HN 0.327 nan 8.230 nan 0.000 0.451 576 G N -1.457 107.354 108.800 0.018 0.000 3.088 576 G HA2 0.324 4.285 3.960 0.003 0.000 0.217 576 G HA3 0.324 4.285 3.960 0.003 0.000 0.217 576 G C 1.147 176.062 174.900 0.024 0.000 1.159 576 G CA 0.458 45.571 45.100 0.022 0.000 0.760 576 G HN 0.413 nan 8.290 nan 0.000 0.550 577 G N -1.337 107.476 108.800 0.022 0.000 2.144 577 G HA2 0.323 4.285 3.960 0.003 0.000 0.218 577 G HA3 0.323 4.285 3.960 0.003 0.000 0.218 577 G C 0.900 175.816 174.900 0.027 0.000 0.988 577 G CA 0.443 45.557 45.100 0.023 0.000 0.659 577 G HN 2.061 nan 8.290 nan 0.000 0.522 578 G N -1.154 107.663 108.800 0.028 0.000 2.795 578 G HA2 0.462 4.424 3.960 0.003 0.000 0.664 578 G HA3 0.462 4.424 3.960 0.003 0.000 0.664 578 G C 0.122 175.044 174.900 0.037 0.000 1.381 578 G CA 0.788 45.908 45.100 0.035 0.000 0.853 578 G HN 2.247 nan 8.290 nan 0.000 0.545 579 A N -0.287 122.559 122.820 0.043 0.000 2.337 579 A HA 0.954 5.276 4.320 0.003 0.000 0.331 579 A C 0.291 177.903 177.584 0.047 0.000 1.137 579 A CA 0.498 52.558 52.037 0.037 0.000 0.807 579 A CB 1.739 20.755 19.000 0.027 0.000 1.250 579 A HN 1.871 nan 8.150 nan 0.000 0.468 580 S N 0.213 115.938 115.700 0.042 0.000 2.513 580 S HA 0.802 5.274 4.470 0.003 0.000 0.299 580 S C -0.242 174.378 174.600 0.034 0.000 1.087 580 S CA -0.295 57.932 58.200 0.045 0.000 1.012 580 S CB 1.551 64.780 63.200 0.049 0.000 1.044 580 S HN 1.387 nan 8.310 nan 0.000 0.485 581 S N 2.308 118.027 115.700 0.031 0.000 2.588 581 S HA 0.814 5.286 4.470 0.003 0.000 0.275 581 S C -1.561 173.048 174.600 0.016 0.000 1.130 581 S CA -1.104 57.107 58.200 0.017 0.000 0.855 581 S CB 1.582 64.784 63.200 0.004 0.000 1.116 581 S HN 0.519 nan 8.310 nan 0.000 0.472 582 R N 0.769 121.273 120.500 0.007 0.000 2.651 582 R HA 0.523 4.864 4.340 0.003 0.000 0.278 582 R C -1.607 174.689 176.300 -0.005 0.000 1.010 582 R CA -0.699 55.403 56.100 0.004 0.000 0.896 582 R CB 1.922 32.225 30.300 0.005 0.000 1.211 582 R HN 0.622 nan 8.270 nan 0.000 0.456 583 V N 4.905 124.815 119.914 -0.006 0.000 2.406 583 V HA 0.191 4.313 4.120 0.003 0.000 0.272 583 V C 1.506 177.592 176.094 -0.013 0.000 1.043 583 V CA -0.064 62.230 62.300 -0.011 0.000 0.915 583 V CB 1.127 32.945 31.823 -0.008 0.000 0.988 583 V HN 0.630 nan 8.190 nan 0.000 0.466 584 L N 4.077 125.287 121.223 -0.021 0.000 2.354 584 L HA 0.512 4.853 4.340 0.003 0.000 0.212 584 L C 0.894 177.748 176.870 -0.027 0.000 1.091 584 L CA 0.817 55.640 54.840 -0.027 0.000 0.828 584 L CB 0.030 42.063 42.059 -0.043 0.000 0.973 584 L HN 0.740 nan 8.230 nan 0.000 0.461 585 A N -0.852 121.953 122.820 -0.025 0.000 2.612 585 A HA 0.597 4.919 4.320 0.003 0.000 0.293 585 A C -1.943 175.634 177.584 -0.011 0.000 1.075 585 A CA -0.420 51.605 52.037 -0.020 0.000 0.680 585 A CB 1.731 20.712 19.000 -0.032 0.000 1.279 585 A HN -0.046 nan 8.150 nan 0.000 0.411 586 D N -0.160 120.239 120.400 -0.001 0.000 2.616 586 D HA 0.567 5.209 4.640 0.003 0.000 0.238 586 D C -0.542 175.769 176.300 0.018 0.000 1.354 586 D CA 0.821 54.824 54.000 0.006 0.000 0.970 586 D CB 1.500 42.304 40.800 0.007 0.000 1.369 586 D HN 1.472 nan 8.370 nan 0.000 0.585 587 G N 2.493 111.307 108.800 0.023 0.000 2.139 587 G HA2 0.377 4.338 3.960 0.003 0.000 0.315 587 G HA3 0.377 4.338 3.960 0.003 0.000 0.315 587 G C -0.929 174.000 174.900 0.048 0.000 1.599 587 G CA -0.893 44.232 45.100 0.041 0.000 0.960 587 G HN 0.370 nan 8.290 nan 0.000 0.615 588 M N 2.428 122.068 119.600 0.067 0.000 2.228 588 M HA 0.755 5.236 4.480 0.003 0.000 0.326 588 M C 0.781 177.145 176.300 0.107 0.000 1.122 588 M CA -0.197 55.149 55.300 0.077 0.000 1.161 588 M CB 0.942 33.589 32.600 0.079 0.000 1.437 588 M HN 0.877 nan 8.290 nan 0.000 0.465 589 T N 1.515 116.133 114.554 0.107 0.000 2.887 589 T HA 0.866 5.218 4.350 0.003 0.000 0.292 589 T C -1.085 173.716 174.700 0.168 0.000 1.087 589 T CA -1.035 61.152 62.100 0.144 0.000 1.009 589 T CB 1.636 70.563 68.868 0.097 0.000 1.203 589 T HN 0.810 nan 8.240 nan 0.000 0.518 590 R N -0.383 120.260 120.500 0.237 0.000 2.522 590 R HA 0.617 4.959 4.340 0.003 0.000 0.283 590 R C -0.606 175.899 176.300 0.341 0.000 1.074 590 R CA -0.248 55.995 56.100 0.238 0.000 0.925 590 R CB 1.654 32.079 30.300 0.208 0.000 1.205 590 R HN 1.139 nan 8.270 nan 0.000 0.436 591 G N 5.433 114.420 108.800 0.311 0.000 4.106 591 G HA2 0.339 4.301 3.960 0.003 0.000 0.344 591 G HA3 0.339 4.301 3.960 0.003 0.000 0.344 591 G C -2.520 172.611 174.900 0.385 0.000 1.477 591 G CA -1.250 44.102 45.100 0.420 0.000 1.068 591 G HN 0.444 nan 8.290 nan 0.000 0.488 592 P HA 0.205 nan 4.420 nan 0.000 0.272 592 P C -0.291 177.085 177.300 0.125 0.000 1.240 592 P CA -0.233 62.997 63.100 0.217 0.000 0.791 592 P CB 2.344 34.168 31.700 0.206 0.000 0.978 593 V N 2.798 122.709 119.914 -0.005 0.000 2.448 593 V HA 0.468 4.589 4.120 0.003 0.000 0.295 593 V C -0.235 175.742 176.094 -0.196 0.000 1.025 593 V CA -0.708 61.417 62.300 -0.291 0.000 0.859 593 V CB 1.425 33.002 31.823 -0.411 0.000 0.988 593 V HN 0.465 nan 8.190 nan 0.000 0.431 594 V N 4.806 124.581 119.914 -0.231 0.000 3.046 594 V HA 0.790 4.912 4.120 0.003 0.000 0.316 594 V C -0.541 175.458 176.094 -0.158 0.000 1.104 594 V CA -1.020 61.205 62.300 -0.126 0.000 1.006 594 V CB 2.194 33.986 31.823 -0.051 0.000 1.058 594 V HN 0.922 nan 8.190 nan 0.000 0.440 595 R N 1.866 122.313 120.500 -0.089 0.000 2.686 595 R HA 0.712 5.054 4.340 0.003 0.000 0.283 595 R C -1.700 174.572 176.300 -0.047 0.000 0.978 595 R CA -0.841 55.213 56.100 -0.077 0.000 0.897 595 R CB 2.135 32.404 30.300 -0.053 0.000 1.192 595 R HN 0.562 nan 8.270 nan 0.000 0.457 596 L N 2.327 123.519 121.223 -0.051 0.000 2.313 596 L HA 0.449 4.790 4.340 0.003 0.000 0.268 596 L C -1.621 175.238 176.870 -0.019 0.000 1.010 596 L CA -2.488 52.330 54.840 -0.036 0.000 0.814 596 L CB 1.551 43.571 42.059 -0.065 0.000 1.304 596 L HN 0.344 nan 8.230 nan 0.000 0.441 597 P HA -0.047 nan 4.420 nan 0.000 0.216 597 P C -0.117 177.182 177.300 -0.003 0.000 1.150 597 P CA 1.342 64.442 63.100 0.000 0.000 0.837 597 P CB 0.342 32.046 31.700 0.008 0.000 0.786 598 R N -2.623 117.873 120.500 -0.007 0.000 2.808 598 R HA 0.536 4.877 4.340 0.003 0.000 0.272 598 R C 0.822 177.113 176.300 -0.015 0.000 0.995 598 R CA -0.532 55.565 56.100 -0.006 0.000 0.917 598 R CB 0.662 30.962 30.300 0.000 0.000 1.217 598 R HN -0.158 nan 8.270 nan 0.000 0.471 599 A N 0.422 123.235 122.820 -0.011 0.000 1.972 599 A HA -0.138 4.184 4.320 0.003 0.000 0.219 599 A C 1.796 179.369 177.584 -0.018 0.000 1.169 599 A CA 1.628 53.656 52.037 -0.015 0.000 0.635 599 A CB -0.631 18.366 19.000 -0.006 0.000 0.810 599 A HN 0.725 nan 8.150 nan 0.000 0.446 600 C N -0.299 118.995 119.300 -0.009 0.000 2.422 600 C HA -0.071 4.391 4.460 0.003 0.000 0.279 600 C C 2.228 177.211 174.990 -0.010 0.000 1.305 600 C CA 0.959 59.974 59.018 -0.004 0.000 1.757 600 C CB -1.019 26.725 27.740 0.006 0.000 1.962 600 C HN 0.598 nan 8.230 nan 0.000 0.499 601 D N 1.032 121.420 120.400 -0.019 0.000 2.120 601 D HA -0.073 4.568 4.640 0.003 0.000 0.202 601 D C 2.330 178.565 176.300 -0.108 0.000 0.972 601 D CA 1.791 55.769 54.000 -0.036 0.000 0.837 601 D CB -0.626 40.162 40.800 -0.020 0.000 0.989 601 D HN 0.593 nan 8.370 nan 0.000 0.469 602 S N 1.231 116.871 115.700 -0.099 0.000 2.382 602 S HA -0.103 4.368 4.470 0.003 0.000 0.228 602 S C 2.211 176.739 174.600 -0.119 0.000 1.027 602 S CA 1.217 59.338 58.200 -0.131 0.000 0.991 602 S CB -0.376 62.768 63.200 -0.093 0.000 0.823 602 S HN 0.238 nan 8.310 nan 0.000 0.469 603 A N 1.676 124.453 122.820 -0.072 0.000 1.933 603 A HA -0.098 4.223 4.320 0.003 0.000 0.218 603 A C 2.206 179.764 177.584 -0.043 0.000 1.175 603 A CA 1.562 53.571 52.037 -0.047 0.000 0.628 603 A CB -0.788 18.199 19.000 -0.022 0.000 0.814 603 A HN 0.671 nan 8.150 nan 0.000 0.444 604 E N -0.236 119.934 120.200 -0.049 0.000 2.072 604 E HA -0.121 4.231 4.350 0.003 0.000 0.191 604 E C 1.881 178.433 176.600 -0.079 0.000 0.985 604 E CA 1.351 57.748 56.400 -0.006 0.000 0.801 604 E CB -0.072 29.652 29.700 0.040 0.000 0.750 604 E HN 0.361 nan 8.360 nan 0.000 0.452 605 V N 1.445 121.155 119.914 -0.341 0.000 2.427 605 V HA -0.243 3.879 4.120 0.003 0.000 0.248 605 V C 2.461 178.483 176.094 -0.120 0.000 1.051 605 V CA 1.989 63.970 62.300 -0.532 0.000 1.048 605 V CB -0.494 30.894 31.823 -0.725 0.000 0.666 605 V HN 0.249 nan 8.190 nan 0.000 0.456 606 K N 0.515 120.861 120.400 -0.090 0.000 2.026 606 K HA -0.186 4.136 4.320 0.003 0.000 0.208 606 K C 2.188 178.796 176.600 0.014 0.000 1.048 606 K CA 1.656 57.920 56.287 -0.037 0.000 0.929 606 K CB -0.342 32.126 32.500 -0.054 0.000 0.713 606 K HN 0.417 nan 8.250 nan 0.000 0.439 607 A N 0.298 123.139 122.820 0.035 0.000 1.930 607 A HA -0.180 4.142 4.320 0.003 0.000 0.217 607 A C 1.927 179.579 177.584 0.112 0.000 1.175 607 A CA 1.341 53.410 52.037 0.054 0.000 0.627 607 A CB -1.025 18.011 19.000 0.060 0.000 0.815 607 A HN 0.716 nan 8.150 nan 0.000 0.443 608 W N 0.632 121.931 121.300 -0.002 0.000 2.355 608 W HA -0.143 4.519 4.660 0.002 0.000 0.309 608 W C 1.668 178.202 176.519 0.026 0.000 1.206 608 W CA 1.884 59.263 57.345 0.055 0.000 1.284 608 W CB -0.230 29.341 29.460 0.185 0.000 1.145 608 W HN 0.246 nan 8.180 nan 0.000 0.502 609 L N 0.375 121.807 121.223 0.348 0.000 2.265 609 L HA -0.161 4.181 4.340 0.003 0.000 0.215 609 L C 1.931 178.812 176.870 0.018 0.000 1.117 609 L CA 1.310 56.275 54.840 0.209 0.000 0.782 609 L CB -0.648 41.522 42.059 0.185 0.000 0.914 609 L HN 0.055 nan 8.230 nan 0.000 0.441 610 E N -0.694 119.486 120.200 -0.033 0.000 2.442 610 E HA -0.024 4.328 4.350 0.003 0.000 0.195 610 E C 0.812 177.335 176.600 -0.128 0.000 1.030 610 E CA 0.268 56.610 56.400 -0.096 0.000 0.869 610 E CB 0.243 29.893 29.700 -0.083 0.000 0.857 610 E HN 0.466 nan 8.360 nan 0.000 0.505 611 T N -1.317 113.140 114.554 -0.162 0.000 2.904 611 T HA 0.089 4.440 4.350 0.003 0.000 0.290 611 T C 1.469 176.067 174.700 -0.169 0.000 1.018 611 T CA -0.154 61.837 62.100 -0.182 0.000 1.075 611 T CB 1.743 70.461 68.868 -0.250 0.000 0.986 611 T HN -0.010 nan 8.240 nan 0.000 0.523 612 S N 1.242 116.871 115.700 -0.118 0.000 2.399 612 S HA -0.181 4.290 4.470 0.003 0.000 0.231 612 S C 1.702 176.266 174.600 -0.059 0.000 1.022 612 S CA 0.945 59.117 58.200 -0.046 0.000 0.983 612 S CB -0.550 62.627 63.200 -0.038 0.000 0.803 612 S HN 0.869 nan 8.310 nan 0.000 0.480 613 E N 1.934 122.035 120.200 -0.165 0.000 2.046 613 E HA -0.003 4.349 4.350 0.003 0.000 0.190 613 E C 2.311 178.669 176.600 -0.403 0.000 0.982 613 E CA 1.200 57.473 56.400 -0.213 0.000 0.800 613 E CB -1.397 28.189 29.700 -0.190 0.000 0.756 613 E HN 0.591 nan 8.360 nan 0.000 0.449 614 G N 0.846 109.187 108.800 -0.766 0.000 2.422 614 G HA2 -0.266 3.696 3.960 0.003 0.000 0.218 614 G HA3 -0.266 3.696 3.960 0.003 0.000 0.218 614 G C 1.384 175.907 174.900 -0.629 0.000 1.146 614 G CA 0.765 44.948 45.100 -1.528 0.000 0.769 614 G HN 0.259 nan 8.290 nan 0.000 0.547 615 F N 2.489 122.197 119.950 -0.404 0.000 2.075 615 F HA 0.095 4.623 4.527 0.002 0.000 0.297 615 F C 2.802 178.548 175.800 -0.091 0.000 1.113 615 F CA 1.275 59.171 58.000 -0.173 0.000 1.218 615 F CB -0.633 38.280 39.000 -0.145 0.000 0.984 615 F HN 0.224 nan 8.300 nan 0.000 0.472 616 A N 0.072 122.773 122.820 -0.199 0.000 1.927 616 A HA -0.207 4.115 4.320 0.003 0.000 0.220 616 A C 2.304 179.783 177.584 -0.175 0.000 1.185 616 A CA 2.396 54.297 52.037 -0.227 0.000 0.639 616 A CB -1.525 17.432 19.000 -0.072 0.000 0.820 616 A HN 0.328 nan 8.150 nan 0.000 0.451 617 V N 0.173 120.021 119.914 -0.109 0.000 2.427 617 V HA -0.206 3.915 4.120 0.003 0.000 0.248 617 V C 2.372 178.514 176.094 0.079 0.000 1.051 617 V CA 1.576 63.891 62.300 0.024 0.000 1.048 617 V CB -0.613 31.261 31.823 0.086 0.000 0.666 617 V HN 0.512 nan 8.190 nan 0.000 0.456 618 I N 0.211 120.815 120.570 0.057 0.000 2.286 618 I HA -0.156 4.016 4.170 0.003 0.000 0.245 618 I C 2.404 178.562 176.117 0.068 0.000 1.104 618 I CA 1.525 62.917 61.300 0.153 0.000 1.397 618 I CB -1.089 37.050 38.000 0.232 0.000 1.072 618 I HN 0.363 nan 8.210 nan 0.000 0.417 619 K N 1.105 121.375 120.400 -0.216 0.000 2.097 619 K HA -0.235 4.087 4.320 0.003 0.000 0.206 619 K C 2.075 178.662 176.600 -0.022 0.000 1.049 619 K CA 1.583 57.719 56.287 -0.250 0.000 0.933 619 K CB -0.009 32.097 32.500 -0.657 0.000 0.717 619 K HN 0.288 nan 8.250 nan 0.000 0.442 620 E N -0.133 120.053 120.200 -0.022 0.000 2.072 620 E HA -0.186 4.165 4.350 0.003 0.000 0.191 620 E C 1.774 178.420 176.600 0.077 0.000 0.985 620 E CA 1.050 57.468 56.400 0.030 0.000 0.801 620 E CB -0.126 29.591 29.700 0.028 0.000 0.750 620 E HN 0.431 nan 8.360 nan 0.000 0.452 621 A N 0.447 123.332 122.820 0.109 0.000 1.930 621 A HA -0.144 4.178 4.320 0.003 0.000 0.217 621 A C 1.972 179.622 177.584 0.109 0.000 1.175 621 A CA 1.059 53.162 52.037 0.110 0.000 0.627 621 A CB -0.802 18.282 19.000 0.140 0.000 0.815 621 A HN 0.486 nan 8.150 nan 0.000 0.443 622 F N 1.082 121.047 119.950 0.025 0.000 2.084 622 F HA -0.168 4.359 4.527 0.001 0.000 0.296 622 F C 1.606 177.412 175.800 0.010 0.000 1.111 622 F CA 2.091 60.101 58.000 0.016 0.000 1.224 622 F CB -0.070 38.970 39.000 0.067 0.000 0.991 622 F HN 0.225 nan 8.300 nan 0.000 0.471 623 D N -0.502 120.077 120.400 0.300 0.000 2.310 623 D HA -0.128 4.514 4.640 0.003 0.000 0.212 623 D C 2.392 178.723 176.300 0.052 0.000 0.965 623 D CA 1.232 55.341 54.000 0.182 0.000 0.879 623 D CB -0.424 40.461 40.800 0.141 0.000 0.921 623 D HN 0.348 nan 8.370 nan 0.000 0.510 624 S N -0.512 115.203 115.700 0.025 0.000 2.489 624 S HA -0.117 4.355 4.470 0.003 0.000 0.228 624 S C 1.945 176.521 174.600 -0.041 0.000 0.995 624 S CA 1.366 59.562 58.200 -0.006 0.000 0.934 624 S CB -0.507 62.696 63.200 0.005 0.000 0.771 624 S HN 0.321 nan 8.310 nan 0.000 0.522 625 T N -1.763 112.741 114.554 -0.084 0.000 2.985 625 T HA 0.242 4.594 4.350 0.003 0.000 0.266 625 T C 0.735 175.381 174.700 -0.090 0.000 1.076 625 T CA 0.679 62.710 62.100 -0.114 0.000 1.135 625 T CB -0.207 68.535 68.868 -0.210 0.000 0.890 625 T HN 0.366 nan 8.240 nan 0.000 0.480 626 S N -0.915 114.743 115.700 -0.072 0.000 2.596 626 S HA 0.471 4.943 4.470 0.003 0.000 0.270 626 S C 0.461 175.026 174.600 -0.057 0.000 1.155 626 S CA -0.783 57.391 58.200 -0.043 0.000 0.827 626 S CB 1.753 64.948 63.200 -0.008 0.000 1.130 626 S HN 0.308 nan 8.310 nan 0.000 0.467 627 R N 0.576 121.005 120.500 -0.119 0.000 2.115 627 R HA 0.055 4.396 4.340 0.003 0.000 0.230 627 R C 0.467 176.494 176.300 -0.455 0.000 1.111 627 R CA 1.874 57.773 56.100 -0.335 0.000 0.976 627 R CB -0.257 29.726 30.300 -0.528 0.000 0.870 627 R HN 0.667 nan 8.270 nan 0.000 0.445 628 F N -0.013 119.957 119.950 0.032 0.000 2.653 628 F HA 0.397 4.926 4.527 0.003 0.000 0.304 628 F C 0.539 176.394 175.800 0.092 0.000 1.092 628 F CA -0.437 57.594 58.000 0.052 0.000 1.279 628 F CB 0.736 39.762 39.000 0.042 0.000 1.044 628 F HN -0.021 nan 8.300 nan 0.000 0.564 629 A N 2.045 124.996 122.820 0.219 0.000 2.785 629 A HA 0.333 4.654 4.320 0.003 0.000 0.294 629 A C 0.217 177.991 177.584 0.316 0.000 1.597 629 A CA -0.296 51.919 52.037 0.297 0.000 1.283 629 A CB -0.415 18.683 19.000 0.163 0.000 1.088 629 A HN 0.118 nan 8.150 nan 0.000 0.568 630 R N 2.846 123.510 120.500 0.273 0.000 2.287 630 R HA 0.234 4.576 4.340 0.003 0.000 0.316 630 R C -0.986 175.384 176.300 0.117 0.000 1.050 630 R CA -0.780 55.426 56.100 0.177 0.000 0.983 630 R CB 0.729 31.111 30.300 0.137 0.000 1.140 630 R HN 0.570 nan 8.270 nan 0.000 0.528 631 L N 3.112 124.352 121.223 0.028 0.000 2.477 631 L HA 0.032 4.374 4.340 0.003 0.000 0.272 631 L C 0.432 177.328 176.870 0.044 0.000 1.157 631 L CA 0.848 55.576 54.840 -0.187 0.000 0.889 631 L CB 0.435 42.248 42.059 -0.408 0.000 1.158 631 L HN 0.495 nan 8.230 nan 0.000 0.473 632 Q N 3.517 123.354 119.800 0.062 0.000 2.796 632 Q HA 0.352 4.694 4.340 0.003 0.000 0.178 632 Q C -0.408 175.674 176.000 0.137 0.000 1.063 632 Q CA -0.876 55.000 55.803 0.123 0.000 0.848 632 Q CB 0.359 29.130 28.738 0.056 0.000 3.016 632 Q HN 0.620 nan 8.270 nan 0.000 0.413 633 K N 0.421 120.827 120.400 0.010 0.000 2.580 633 K HA 0.009 4.331 4.320 0.003 0.000 0.278 633 K C -0.931 175.650 176.600 -0.031 0.000 0.960 633 K CA 0.232 56.469 56.287 -0.083 0.000 0.988 633 K CB 0.161 32.621 32.500 -0.067 0.000 0.887 633 K HN 0.252 nan 8.250 nan 0.000 0.509 634 L N 2.194 123.361 121.223 -0.093 0.000 2.372 634 L HA 0.243 4.584 4.340 0.003 0.000 0.273 634 L C -1.385 175.454 176.870 -0.052 0.000 0.989 634 L CA -0.452 54.344 54.840 -0.073 0.000 0.841 634 L CB 1.320 43.352 42.059 -0.045 0.000 1.225 634 L HN 0.807 nan 8.230 nan 0.000 0.414 635 H N 2.385 121.423 119.070 -0.054 0.000 2.519 635 H HA 0.671 5.229 4.556 0.003 0.000 0.316 635 H C -0.520 174.867 175.328 0.098 0.000 1.065 635 H CA -0.064 55.996 56.048 0.021 0.000 1.264 635 H CB 0.938 30.727 29.762 0.045 0.000 1.413 635 H HN 0.693 nan 8.280 nan 0.000 0.465 636 T N 1.540 116.019 114.554 -0.126 0.000 2.912 636 T HA 0.558 4.910 4.350 0.003 0.000 0.288 636 T C -0.477 174.205 174.700 -0.030 0.000 1.030 636 T CA -1.055 61.035 62.100 -0.018 0.000 1.020 636 T CB 1.716 70.537 68.868 -0.079 0.000 1.056 636 T HN 0.470 nan 8.240 nan 0.000 0.480 637 S N 1.455 117.140 115.700 -0.025 0.000 2.548 637 S HA 0.644 5.115 4.470 0.003 0.000 0.276 637 S C -1.119 173.476 174.600 -0.010 0.000 1.129 637 S CA -0.921 57.261 58.200 -0.030 0.000 0.931 637 S CB 0.723 63.885 63.200 -0.063 0.000 1.068 637 S HN 0.751 nan 8.310 nan 0.000 0.480 638 I N 3.154 123.730 120.570 0.009 0.000 2.460 638 I HA 0.666 4.838 4.170 0.003 0.000 0.298 638 I C 0.029 176.180 176.117 0.056 0.000 0.989 638 I CA -0.786 60.532 61.300 0.031 0.000 1.173 638 I CB 1.874 39.872 38.000 -0.004 0.000 1.338 638 I HN 0.808 nan 8.210 nan 0.000 0.456 639 A N 4.811 127.689 122.820 0.096 0.000 2.855 639 A HA 0.649 4.971 4.320 0.003 0.000 0.313 639 A C 0.321 177.943 177.584 0.064 0.000 1.173 639 A CA 0.130 52.221 52.037 0.090 0.000 0.753 639 A CB 0.427 19.520 19.000 0.156 0.000 1.200 639 A HN 1.085 nan 8.150 nan 0.000 0.442 640 G N 2.861 111.680 108.800 0.031 0.000 2.561 640 G HA2 -0.383 3.578 3.960 0.003 0.000 0.289 640 G HA3 -0.383 3.578 3.960 0.003 0.000 0.289 640 G C 1.132 176.033 174.900 0.003 0.000 1.169 640 G CA 0.913 46.023 45.100 0.017 0.000 0.980 640 G HN 1.624 nan 8.290 nan 0.000 0.550 641 R N 1.390 121.888 120.500 -0.003 0.000 2.310 641 R HA 0.175 4.517 4.340 0.003 0.000 0.202 641 R C 0.209 176.481 176.300 -0.048 0.000 0.933 641 R CA 0.565 56.651 56.100 -0.023 0.000 1.054 641 R CB -0.227 30.062 30.300 -0.018 0.000 0.985 641 R HN 0.385 nan 8.270 nan 0.000 0.489 642 N N 1.310 119.986 118.700 -0.040 0.000 2.524 642 N HA 0.248 4.989 4.740 0.003 0.000 0.283 642 N C -1.323 174.096 175.510 -0.152 0.000 1.142 642 N CA -0.482 52.495 53.050 -0.121 0.000 0.984 642 N CB 1.518 39.957 38.487 -0.081 0.000 1.155 642 N HN 0.095 nan 8.380 nan 0.000 0.467 643 L N 2.337 123.377 121.223 -0.305 0.000 2.439 643 L HA 0.443 4.784 4.340 0.003 0.000 0.270 643 L C -1.870 174.748 176.870 -0.421 0.000 0.972 643 L CA -0.655 54.042 54.840 -0.238 0.000 0.836 643 L CB 0.749 42.712 42.059 -0.160 0.000 1.255 643 L HN 0.428 nan 8.230 nan 0.000 0.404 644 Y N 5.691 125.867 120.300 -0.207 0.000 2.328 644 Y HA 0.631 5.182 4.550 0.002 0.000 0.337 644 Y C -0.060 175.750 175.900 -0.150 0.000 1.008 644 Y CA -0.501 57.438 58.100 -0.269 0.000 1.129 644 Y CB 1.393 39.394 38.460 -0.764 0.000 1.185 644 Y HN 0.394 nan 8.280 nan 0.000 0.476 645 I N 4.188 124.845 120.570 0.145 0.000 2.382 645 I HA 0.395 4.566 4.170 0.003 0.000 0.286 645 I C -0.243 176.036 176.117 0.270 0.000 1.002 645 I CA -0.816 60.556 61.300 0.120 0.000 1.135 645 I CB 1.602 39.596 38.000 -0.011 0.000 1.288 645 I HN 0.463 nan 8.210 nan 0.000 0.448 646 R N 6.217 126.891 120.500 0.289 0.000 2.205 646 R HA 0.417 4.759 4.340 0.003 0.000 0.342 646 R C -1.304 175.062 176.300 0.110 0.000 1.058 646 R CA -0.457 55.815 56.100 0.288 0.000 0.904 646 R CB 0.412 30.856 30.300 0.239 0.000 1.089 646 R HN 0.342 nan 8.270 nan 0.000 0.471 647 F N 2.537 122.580 119.950 0.156 0.000 2.410 647 F HA 0.224 4.752 4.527 0.002 0.000 0.348 647 F C 0.604 176.425 175.800 0.035 0.000 1.106 647 F CA 0.058 58.098 58.000 0.067 0.000 1.163 647 F CB 1.426 40.505 39.000 0.131 0.000 1.129 647 F HN 0.375 nan 8.300 nan 0.000 0.516 648 Q N 2.658 122.526 119.800 0.113 0.000 2.321 648 Q HA 0.604 4.946 4.340 0.003 0.000 0.270 648 Q C -1.189 174.832 176.000 0.035 0.000 1.032 648 Q CA -0.498 55.354 55.803 0.082 0.000 0.784 648 Q CB 1.951 30.719 28.738 0.050 0.000 1.264 648 Q HN 0.712 nan 8.270 nan 0.000 0.448 649 S N 2.711 118.467 115.700 0.094 0.000 2.550 649 S HA 0.572 5.044 4.470 0.003 0.000 0.270 649 S C -1.149 173.532 174.600 0.135 0.000 1.145 649 S CA -0.829 57.441 58.200 0.116 0.000 0.852 649 S CB 1.198 64.532 63.200 0.223 0.000 1.119 649 S HN 0.638 nan 8.310 nan 0.000 0.465 650 R N 1.286 121.864 120.500 0.131 0.000 2.726 650 R HA 0.432 4.773 4.340 0.003 0.000 0.272 650 R C 0.382 176.764 176.300 0.136 0.000 1.097 650 R CA 0.244 56.410 56.100 0.109 0.000 1.198 650 R CB 0.436 30.802 30.300 0.110 0.000 1.114 650 R HN 0.882 nan 8.270 nan 0.000 0.550 651 S N -1.904 113.835 115.700 0.066 0.000 2.924 651 S HA 0.244 4.715 4.470 0.003 0.000 0.244 651 S C 0.696 175.166 174.600 -0.217 0.000 0.842 651 S CA -0.061 58.157 58.200 0.031 0.000 1.086 651 S CB 0.203 63.420 63.200 0.029 0.000 1.295 651 S HN 1.050 nan 8.310 nan 0.000 0.500 652 G N 3.005 111.611 108.800 -0.323 0.000 2.596 652 G HA2 -0.320 3.642 3.960 0.003 0.000 0.295 652 G HA3 -0.320 3.642 3.960 0.003 0.000 0.295 652 G C 0.042 174.719 174.900 -0.372 0.000 1.240 652 G CA 0.751 45.440 45.100 -0.685 0.000 0.985 652 G HN 0.477 nan 8.290 nan 0.000 0.555 653 D N 2.001 122.170 120.400 -0.386 0.000 2.328 653 D HA 0.412 5.054 4.640 0.003 0.000 0.221 653 D C 1.239 177.436 176.300 -0.172 0.000 1.072 653 D CA 0.814 54.686 54.000 -0.213 0.000 0.850 653 D CB 0.184 40.885 40.800 -0.166 0.000 0.922 653 D HN 0.738 nan 8.370 nan 0.000 0.516 654 A N 1.031 123.736 122.820 -0.191 0.000 2.316 654 A HA 0.220 4.542 4.320 0.003 0.000 0.284 654 A C 1.303 178.837 177.584 -0.084 0.000 1.115 654 A CA -0.438 51.527 52.037 -0.121 0.000 0.812 654 A CB 1.189 20.128 19.000 -0.103 0.000 1.064 654 A HN -0.003 nan 8.150 nan 0.000 0.489 655 M N 1.670 121.230 119.600 -0.067 0.000 2.149 655 M HA -0.068 4.414 4.480 0.003 0.000 0.261 655 M C 1.380 177.672 176.300 -0.014 0.000 1.064 655 M CA 2.633 57.905 55.300 -0.047 0.000 1.102 655 M CB -0.857 31.712 32.600 -0.052 0.000 1.369 655 M HN 1.714 nan 8.290 nan 0.000 0.408 656 G N -0.599 108.196 108.800 -0.009 0.000 2.175 656 G HA2 -0.269 3.693 3.960 0.003 0.000 0.244 656 G HA3 -0.269 3.693 3.960 0.003 0.000 0.244 656 G C 0.923 175.846 174.900 0.039 0.000 0.982 656 G CA 0.643 45.755 45.100 0.021 0.000 0.641 656 G HN 0.440 nan 8.290 nan 0.000 0.527 657 M N 0.099 119.717 119.600 0.030 0.000 2.065 657 M HA -0.100 4.381 4.480 0.003 0.000 0.259 657 M C 2.514 178.829 176.300 0.026 0.000 1.069 657 M CA 2.054 57.376 55.300 0.038 0.000 1.110 657 M CB -0.679 31.941 32.600 0.034 0.000 1.328 657 M HN 0.347 nan 8.290 nan 0.000 0.405 658 N N 0.465 119.172 118.700 0.012 0.000 2.043 658 N HA -0.199 4.543 4.740 0.003 0.000 0.193 658 N C 1.692 177.193 175.510 -0.014 0.000 1.037 658 N CA 1.475 54.524 53.050 -0.002 0.000 0.851 658 N CB -0.488 37.998 38.487 -0.003 0.000 1.027 658 N HN 0.408 nan 8.380 nan 0.000 0.422 659 M N 0.334 119.933 119.600 -0.000 0.000 2.065 659 M HA -0.167 4.314 4.480 0.003 0.000 0.259 659 M C 1.476 177.749 176.300 -0.046 0.000 1.069 659 M CA 1.557 56.851 55.300 -0.010 0.000 1.110 659 M CB -0.028 32.598 32.600 0.043 0.000 1.328 659 M HN -0.050 nan 8.290 nan 0.000 0.405 660 I N 0.427 121.017 120.570 0.033 0.000 2.361 660 I HA -0.207 3.964 4.170 0.003 0.000 0.251 660 I C 2.504 178.609 176.117 -0.020 0.000 1.133 660 I CA 1.166 62.528 61.300 0.103 0.000 1.413 660 I CB -1.176 36.957 38.000 0.220 0.000 1.073 660 I HN 0.287 nan 8.210 nan 0.000 0.424 661 S N 0.015 115.695 115.700 -0.033 0.000 2.355 661 S HA -0.204 4.267 4.470 0.003 0.000 0.222 661 S C 2.065 176.578 174.600 -0.145 0.000 1.031 661 S CA 1.204 59.367 58.200 -0.062 0.000 0.993 661 S CB -0.166 63.019 63.200 -0.027 0.000 0.859 661 S HN 0.414 nan 8.310 nan 0.000 0.453 662 K N 0.758 121.063 120.400 -0.158 0.000 2.032 662 K HA -0.117 4.205 4.320 0.003 0.000 0.209 662 K C 2.214 178.616 176.600 -0.331 0.000 1.048 662 K CA 1.418 57.591 56.287 -0.189 0.000 0.927 662 K CB -0.605 31.805 32.500 -0.149 0.000 0.712 662 K HN 0.391 nan 8.250 nan 0.000 0.441 663 G N -0.155 108.307 108.800 -0.564 0.000 2.422 663 G HA2 -0.217 3.744 3.960 0.003 0.000 0.218 663 G HA3 -0.217 3.744 3.960 0.003 0.000 0.218 663 G C 1.400 175.765 174.900 -0.892 0.000 1.146 663 G CA 1.330 45.742 45.100 -1.147 0.000 0.769 663 G HN 0.332 nan 8.290 nan 0.000 0.547 664 T N 0.675 114.891 114.554 -0.564 0.000 2.777 664 T HA -0.051 4.300 4.350 0.003 0.000 0.266 664 T C 2.183 176.668 174.700 -0.359 0.000 1.040 664 T CA 1.499 63.260 62.100 -0.566 0.000 1.141 664 T CB -0.129 68.479 68.868 -0.433 0.000 0.868 664 T HN 0.452 nan 8.240 nan 0.000 0.444 665 E N 0.759 120.820 120.200 -0.231 0.000 2.077 665 E HA -0.092 4.259 4.350 0.003 0.000 0.193 665 E C 2.368 178.912 176.600 -0.093 0.000 0.989 665 E CA 0.962 57.284 56.400 -0.129 0.000 0.800 665 E CB 0.003 29.641 29.700 -0.104 0.000 0.746 665 E HN 0.388 nan 8.360 nan 0.000 0.452 666 K N 0.192 120.520 120.400 -0.120 0.000 2.057 666 K HA -0.062 4.259 4.320 0.003 0.000 0.206 666 K C 2.175 178.785 176.600 0.017 0.000 1.050 666 K CA 0.889 57.143 56.287 -0.055 0.000 0.935 666 K CB -0.071 32.384 32.500 -0.075 0.000 0.715 666 K HN 0.042 nan 8.250 nan 0.000 0.439 667 A N 1.513 124.346 122.820 0.021 0.000 1.940 667 A HA -0.147 4.175 4.320 0.003 0.000 0.219 667 A C 2.079 179.790 177.584 0.212 0.000 1.176 667 A CA 1.284 53.429 52.037 0.180 0.000 0.631 667 A CB -0.615 18.572 19.000 0.312 0.000 0.814 667 A HN 0.165 nan 8.150 nan 0.000 0.446 668 L N -0.879 120.420 121.223 0.127 0.000 2.141 668 L HA -0.121 4.220 4.340 0.003 0.000 0.209 668 L C 2.800 179.761 176.870 0.152 0.000 1.094 668 L CA 1.307 56.245 54.840 0.162 0.000 0.763 668 L CB -0.420 41.697 42.059 0.097 0.000 0.908 668 L HN 0.333 nan 8.230 nan 0.000 0.437 669 S N -0.266 115.494 115.700 0.100 0.000 2.383 669 S HA -0.183 4.289 4.470 0.003 0.000 0.227 669 S C 1.951 176.654 174.600 0.171 0.000 1.026 669 S CA 1.277 59.540 58.200 0.104 0.000 0.981 669 S CB -0.012 63.213 63.200 0.042 0.000 0.818 669 S HN 0.205 nan 8.310 nan 0.000 0.472 670 K N 1.418 121.925 120.400 0.177 0.000 2.057 670 K HA 0.026 4.347 4.320 0.003 0.000 0.206 670 K C 1.878 178.658 176.600 0.300 0.000 1.050 670 K CA 0.831 57.257 56.287 0.230 0.000 0.935 670 K CB -0.571 32.074 32.500 0.242 0.000 0.715 670 K HN 0.237 nan 8.250 nan 0.000 0.439 671 L N 0.630 122.015 121.223 0.270 0.000 2.083 671 L HA -0.162 4.180 4.340 0.003 0.000 0.209 671 L C 2.216 179.229 176.870 0.237 0.000 1.083 671 L CA 1.949 56.928 54.840 0.231 0.000 0.752 671 L CB -0.748 41.450 42.059 0.232 0.000 0.899 671 L HN 0.464 nan 8.230 nan 0.000 0.433 672 H N -0.324 118.825 119.070 0.132 0.000 2.456 672 H HA -0.132 4.426 4.556 0.003 0.000 0.296 672 H C 1.763 177.112 175.328 0.035 0.000 1.079 672 H CA 1.677 57.778 56.048 0.089 0.000 1.322 672 H CB 0.382 30.179 29.762 0.057 0.000 1.388 672 H HN 0.573 nan 8.280 nan 0.000 0.538 673 E N -0.451 119.770 120.200 0.035 0.000 2.150 673 E HA -0.158 4.194 4.350 0.003 0.000 0.193 673 E C 1.499 177.901 176.600 -0.330 0.000 0.985 673 E CA 0.855 57.172 56.400 -0.139 0.000 0.814 673 E CB 0.032 29.663 29.700 -0.115 0.000 0.752 673 E HN 0.568 nan 8.360 nan 0.000 0.466 674 Y N -1.159 118.933 120.300 -0.347 0.000 2.490 674 Y HA 0.057 4.608 4.550 0.003 0.000 0.285 674 Y C 0.469 175.722 175.900 -1.079 0.000 1.117 674 Y CA 0.443 58.122 58.100 -0.701 0.000 1.262 674 Y CB 0.501 38.392 38.460 -0.948 0.000 1.043 674 Y HN -0.101 nan 8.280 nan 0.000 0.553 675 F N 0.904 120.727 119.950 -0.210 0.000 2.660 675 F HA 0.336 4.865 4.527 0.003 0.000 0.352 675 F C -1.856 173.749 175.800 -0.325 0.000 1.257 675 F CA -2.457 55.406 58.000 -0.228 0.000 1.200 675 F CB 1.036 39.914 39.000 -0.202 0.000 1.473 675 F HN -0.172 nan 8.300 nan 0.000 0.561 676 P HA -0.195 nan 4.420 nan 0.000 0.219 676 P C 0.558 177.730 177.300 -0.214 0.000 1.146 676 P CA 1.504 64.291 63.100 -0.522 0.000 0.808 676 P CB 0.341 31.860 31.700 -0.301 0.000 0.779 677 E N -0.726 119.441 120.200 -0.055 0.000 2.482 677 E HA 0.033 4.385 4.350 0.003 0.000 0.196 677 E C 1.314 177.954 176.600 0.066 0.000 1.047 677 E CA -0.026 56.389 56.400 0.025 0.000 0.869 677 E CB -0.688 29.030 29.700 0.029 0.000 0.836 677 E HN 0.335 nan 8.360 nan 0.000 0.520 678 M N 1.961 121.618 119.600 0.095 0.000 2.217 678 M HA 0.001 4.482 4.480 0.003 0.000 0.352 678 M C -0.348 176.053 176.300 0.168 0.000 1.376 678 M CA 0.118 55.489 55.300 0.119 0.000 1.107 678 M CB 0.630 33.308 32.600 0.130 0.000 1.723 678 M HN -0.038 nan 8.290 nan 0.000 0.461 679 Q N 5.881 125.727 119.800 0.076 0.000 2.290 679 Q HA 0.403 4.744 4.340 0.003 0.000 0.259 679 Q C -1.450 174.560 176.000 0.018 0.000 0.941 679 Q CA -0.545 55.286 55.803 0.047 0.000 0.912 679 Q CB 1.049 29.799 28.738 0.021 0.000 1.244 679 Q HN 0.853 nan 8.270 nan 0.000 0.441 680 I N 5.881 126.455 120.570 0.005 0.000 2.294 680 I HA -0.038 4.134 4.170 0.003 0.000 0.295 680 I C 0.820 176.930 176.117 -0.012 0.000 1.098 680 I CA -0.266 61.032 61.300 -0.004 0.000 1.277 680 I CB 0.723 38.717 38.000 -0.011 0.000 1.434 680 I HN 0.744 nan 8.210 nan 0.000 0.498 681 L N 6.943 128.154 121.223 -0.020 0.000 2.072 681 L HA 0.232 4.573 4.340 0.003 0.000 0.205 681 L C 0.818 177.688 176.870 -0.000 0.000 1.079 681 L CA 1.185 56.016 54.840 -0.015 0.000 0.752 681 L CB -0.110 41.930 42.059 -0.031 0.000 0.906 681 L HN 0.692 nan 8.230 nan 0.000 0.436 682 A N -2.523 120.302 122.820 0.007 0.000 2.547 682 A HA 0.386 4.708 4.320 0.003 0.000 0.298 682 A C 0.311 177.920 177.584 0.043 0.000 1.062 682 A CA 0.128 52.181 52.037 0.027 0.000 0.748 682 A CB 0.295 19.321 19.000 0.043 0.000 1.288 682 A HN -0.116 nan 8.150 nan 0.000 0.396 683 V N 1.519 121.456 119.914 0.039 0.000 2.688 683 V HA 0.023 4.144 4.120 0.003 0.000 0.256 683 V C 0.908 177.054 176.094 0.087 0.000 1.084 683 V CA 2.732 65.060 62.300 0.047 0.000 1.103 683 V CB 0.098 31.931 31.823 0.018 0.000 0.688 683 V HN 1.235 nan 8.190 nan 0.000 0.480 684 S N -0.672 115.084 115.700 0.093 0.000 2.707 684 S HA 0.635 5.106 4.470 0.003 0.000 0.312 684 S C 0.471 175.161 174.600 0.150 0.000 1.116 684 S CA -0.030 58.248 58.200 0.130 0.000 1.078 684 S CB 1.235 64.499 63.200 0.105 0.000 0.997 684 S HN 0.484 nan 8.310 nan 0.000 0.477 685 G N 2.987 111.919 108.800 0.219 0.000 3.523 685 G HA2 0.206 4.168 3.960 0.003 0.000 0.270 685 G HA3 0.206 4.168 3.960 0.003 0.000 0.270 685 G C 0.432 175.524 174.900 0.320 0.000 1.134 685 G CA -0.530 44.740 45.100 0.282 0.000 0.825 685 G HN 0.802 nan 8.290 nan 0.000 0.534 686 N N -1.684 117.157 118.700 0.235 0.000 2.800 686 N HA -0.230 4.512 4.740 0.003 0.000 0.250 686 N C 0.332 175.975 175.510 0.221 0.000 1.078 686 N CA 0.758 53.917 53.050 0.183 0.000 0.804 686 N CB -1.616 36.951 38.487 0.133 0.000 1.135 686 N HN 0.511 nan 8.380 nan 0.000 0.565 687 Y N -0.344 120.036 120.300 0.134 0.000 2.468 687 Y HA 0.253 4.804 4.550 0.001 0.000 0.268 687 Y C 1.700 177.663 175.900 0.105 0.000 1.177 687 Y CA -0.015 58.148 58.100 0.106 0.000 1.265 687 Y CB -0.007 38.573 38.460 0.201 0.000 1.103 687 Y HN 0.356 nan 8.280 nan 0.000 0.522 688 C N -0.742 118.628 119.300 0.116 0.000 2.455 688 C HA -0.070 4.392 4.460 0.003 0.000 0.281 688 C C 1.169 176.139 174.990 -0.033 0.000 1.237 688 C CA 1.125 60.181 59.018 0.063 0.000 1.726 688 C CB -1.192 26.610 27.740 0.103 0.000 2.068 688 C HN 0.334 nan 8.230 nan 0.000 0.466 689 T N 0.711 115.249 114.554 -0.028 0.000 2.824 689 T HA 0.396 4.748 4.350 0.003 0.000 0.280 689 T C -1.058 173.663 174.700 0.034 0.000 0.995 689 T CA 0.062 62.172 62.100 0.017 0.000 1.009 689 T CB 1.444 70.312 68.868 0.001 0.000 0.955 689 T HN 0.319 nan 8.240 nan 0.000 0.452 690 D N 1.947 122.378 120.400 0.052 0.000 2.233 690 D HA 0.325 4.966 4.640 0.003 0.000 0.240 690 D C 0.121 176.448 176.300 0.045 0.000 1.074 690 D CA -0.448 53.583 54.000 0.051 0.000 0.838 690 D CB 0.474 41.309 40.800 0.059 0.000 1.124 690 D HN 0.490 nan 8.370 nan 0.000 0.475 691 K N 0.772 121.197 120.400 0.041 0.000 3.209 691 K HA -0.243 4.078 4.320 0.003 0.000 0.289 691 K C -0.600 176.014 176.600 0.023 0.000 1.191 691 K CA 0.824 57.131 56.287 0.033 0.000 0.851 691 K CB -0.934 31.588 32.500 0.036 0.000 1.242 691 K HN 0.335 nan 8.250 nan 0.000 0.480 692 K N 0.095 120.508 120.400 0.021 0.000 2.469 692 K HA 0.355 4.677 4.320 0.003 0.000 0.254 692 K C -2.694 173.909 176.600 0.005 0.000 0.939 692 K CA -2.021 54.273 56.287 0.012 0.000 0.812 692 K CB 1.558 34.069 32.500 0.018 0.000 1.301 692 K HN -0.222 nan 8.250 nan 0.000 0.433 693 P HA 0.246 nan 4.420 nan 0.000 0.268 693 P C -1.363 175.930 177.300 -0.012 0.000 1.204 693 P CA -0.345 62.743 63.100 -0.019 0.000 0.768 693 P CB 1.057 32.733 31.700 -0.041 0.000 0.842 694 A N 2.229 125.046 122.820 -0.004 0.000 2.513 694 A HA 0.551 4.873 4.320 0.003 0.000 0.296 694 A C 0.852 178.451 177.584 0.025 0.000 1.052 694 A CA -0.124 51.913 52.037 -0.000 0.000 0.714 694 A CB 1.117 20.110 19.000 -0.011 0.000 1.279 694 A HN 0.398 nan 8.150 nan 0.000 0.397 695 A N 1.802 124.638 122.820 0.027 0.000 2.019 695 A HA -0.063 4.259 4.320 0.003 0.000 0.219 695 A C 1.768 179.404 177.584 0.087 0.000 1.164 695 A CA 1.834 53.922 52.037 0.085 0.000 0.644 695 A CB -0.586 18.454 19.000 0.067 0.000 0.805 695 A HN 1.304 nan 8.150 nan 0.000 0.449 696 I N -0.180 120.380 120.570 -0.016 0.000 2.286 696 I HA -0.267 3.905 4.170 0.003 0.000 0.248 696 I C 1.763 177.835 176.117 -0.075 0.000 1.115 696 I CA 1.604 62.837 61.300 -0.111 0.000 1.392 696 I CB -0.146 37.680 38.000 -0.290 0.000 1.065 696 I HN 0.276 nan 8.210 nan 0.000 0.418 697 N N 0.313 119.008 118.700 -0.008 0.000 2.216 697 N HA -0.230 4.512 4.740 0.003 0.000 0.183 697 N C 1.442 177.012 175.510 0.101 0.000 1.017 697 N CA 1.311 54.376 53.050 0.026 0.000 0.861 697 N CB -0.577 37.941 38.487 0.051 0.000 0.986 697 N HN 0.622 nan 8.380 nan 0.000 0.428 698 W N 1.355 122.627 121.300 -0.047 0.000 2.381 698 W HA -0.017 4.646 4.660 0.004 0.000 0.301 698 W C 1.392 177.890 176.519 -0.035 0.000 1.205 698 W CA 0.731 58.061 57.345 -0.025 0.000 1.285 698 W CB -0.100 29.359 29.460 -0.002 0.000 1.133 698 W HN -0.024 nan 8.180 nan 0.000 0.521 699 I N 0.405 120.971 120.570 -0.005 0.000 2.480 699 I HA -0.169 4.003 4.170 0.003 0.000 0.251 699 I C 1.757 177.778 176.117 -0.159 0.000 1.124 699 I CA 1.305 62.525 61.300 -0.133 0.000 1.444 699 I CB -0.291 37.694 38.000 -0.024 0.000 1.098 699 I HN -0.128 nan 8.210 nan 0.000 0.428 700 E N 0.370 120.489 120.200 -0.136 0.000 2.489 700 E HA 0.265 4.616 4.350 0.003 0.000 0.204 700 E C 0.618 177.149 176.600 -0.114 0.000 1.006 700 E CA 0.230 56.546 56.400 -0.140 0.000 0.936 700 E CB 0.700 30.287 29.700 -0.188 0.000 1.002 700 E HN 0.409 nan 8.360 nan 0.000 0.488 701 G N 2.064 110.803 108.800 -0.103 0.000 2.787 701 G HA2 -0.270 3.691 3.960 0.003 0.000 0.685 701 G HA3 -0.270 3.691 3.960 0.003 0.000 0.685 701 G C -0.613 174.263 174.900 -0.040 0.000 1.437 701 G CA -0.237 44.821 45.100 -0.071 0.000 0.872 701 G HN 0.185 nan 8.290 nan 0.000 0.566 702 R N 0.552 121.045 120.500 -0.012 0.000 2.522 702 R HA 0.577 4.919 4.340 0.003 0.000 0.273 702 R C 0.944 177.256 176.300 0.021 0.000 1.133 702 R CA 0.762 56.866 56.100 0.007 0.000 0.969 702 R CB 0.972 31.282 30.300 0.016 0.000 1.235 702 R HN 2.818 nan 8.270 nan 0.000 0.433 703 G N 3.534 112.349 108.800 0.025 0.000 2.536 703 G HA2 -0.265 3.696 3.960 0.003 0.000 0.280 703 G HA3 -0.265 3.696 3.960 0.003 0.000 0.280 703 G C -1.180 173.728 174.900 0.013 0.000 1.152 703 G CA -0.001 45.115 45.100 0.025 0.000 0.970 703 G HN 0.482 nan 8.290 nan 0.000 0.549 704 K N 1.252 121.660 120.400 0.013 0.000 2.213 704 K HA 0.625 4.946 4.320 0.003 0.000 0.270 704 K C -0.610 175.988 176.600 -0.003 0.000 1.002 704 K CA -0.352 55.936 56.287 0.002 0.000 0.868 704 K CB 1.697 34.198 32.500 0.001 0.000 1.093 704 K HN 0.419 nan 8.250 nan 0.000 0.454 705 S N 1.712 117.400 115.700 -0.020 0.000 2.457 705 S HA 0.489 4.961 4.470 0.003 0.000 0.289 705 S C -0.102 174.479 174.600 -0.032 0.000 1.163 705 S CA -0.749 57.428 58.200 -0.038 0.000 1.078 705 S CB 1.004 64.166 63.200 -0.063 0.000 0.987 705 S HN 0.287 nan 8.310 nan 0.000 0.482 706 V N 3.168 123.064 119.914 -0.030 0.000 2.962 706 V HA 0.708 4.829 4.120 0.003 0.000 0.313 706 V C -0.626 175.454 176.094 -0.024 0.000 1.099 706 V CA -0.753 61.533 62.300 -0.023 0.000 0.971 706 V CB 2.164 33.978 31.823 -0.016 0.000 1.028 706 V HN 0.592 nan 8.190 nan 0.000 0.430 707 V N 3.358 123.262 119.914 -0.018 0.000 2.760 707 V HA 0.843 4.965 4.120 0.003 0.000 0.309 707 V C -0.676 175.415 176.094 -0.004 0.000 1.077 707 V CA -0.254 62.039 62.300 -0.011 0.000 0.910 707 V CB 1.677 33.494 31.823 -0.009 0.000 1.008 707 V HN 1.337 nan 8.190 nan 0.000 0.424 708 C N 4.327 123.623 119.300 -0.007 0.000 2.994 708 C HA 1.038 5.499 4.460 0.003 0.000 0.304 708 C C -0.874 174.102 174.990 -0.023 0.000 1.273 708 C CA -0.314 58.699 59.018 -0.008 0.000 1.537 708 C CB 1.350 29.081 27.740 -0.014 0.000 2.001 708 C HN 1.159 nan 8.230 nan 0.000 0.471 709 E N 1.616 121.804 120.200 -0.019 0.000 2.430 709 E HA 0.814 5.166 4.350 0.003 0.000 0.279 709 E C -1.157 175.417 176.600 -0.044 0.000 1.003 709 E CA -0.777 55.581 56.400 -0.070 0.000 0.801 709 E CB 1.863 31.589 29.700 0.044 0.000 1.313 709 E HN 1.942 nan 8.360 nan 0.000 0.459 710 A N 0.545 123.302 122.820 -0.105 0.000 2.597 710 A HA 0.569 4.891 4.320 0.003 0.000 0.292 710 A C -1.724 175.851 177.584 -0.014 0.000 1.057 710 A CA -0.667 51.355 52.037 -0.026 0.000 0.674 710 A CB 1.773 20.756 19.000 -0.028 0.000 1.278 710 A HN 0.381 nan 8.150 nan 0.000 0.416 711 V N 2.280 122.229 119.914 0.057 0.000 2.487 711 V HA 0.471 4.593 4.120 0.003 0.000 0.298 711 V C -0.829 175.293 176.094 0.047 0.000 1.028 711 V CA -0.501 61.852 62.300 0.088 0.000 0.860 711 V CB 1.490 33.392 31.823 0.133 0.000 0.991 711 V HN 0.648 nan 8.190 nan 0.000 0.427 712 I N 6.117 126.709 120.570 0.035 0.000 2.330 712 I HA 0.420 4.592 4.170 0.003 0.000 0.289 712 I C -2.468 173.667 176.117 0.030 0.000 1.001 712 I CA -2.948 58.367 61.300 0.025 0.000 1.193 712 I CB 1.309 39.317 38.000 0.013 0.000 1.345 712 I HN 0.339 nan 8.210 nan 0.000 0.461 713 P HA 0.076 nan 4.420 nan 0.000 0.266 713 P C 0.778 178.091 177.300 0.020 0.000 1.195 713 P CA 0.101 63.215 63.100 0.024 0.000 0.768 713 P CB 0.897 32.609 31.700 0.020 0.000 0.838 714 A N 4.725 127.557 122.820 0.020 0.000 1.940 714 A HA -0.303 4.019 4.320 0.003 0.000 0.221 714 A C 2.085 179.677 177.584 0.013 0.000 1.190 714 A CA 2.091 54.138 52.037 0.017 0.000 0.647 714 A CB -1.195 17.814 19.000 0.016 0.000 0.821 714 A HN 0.606 nan 8.150 nan 0.000 0.457 715 K N -0.486 119.922 120.400 0.012 0.000 2.063 715 K HA -0.113 4.209 4.320 0.003 0.000 0.208 715 K C 1.802 178.408 176.600 0.010 0.000 1.048 715 K CA 1.742 58.035 56.287 0.010 0.000 0.928 715 K CB -0.284 32.222 32.500 0.010 0.000 0.713 715 K HN 0.274 nan 8.250 nan 0.000 0.442 716 V N 0.843 120.764 119.914 0.011 0.000 2.427 716 V HA -0.196 3.926 4.120 0.003 0.000 0.248 716 V C 2.317 178.417 176.094 0.010 0.000 1.051 716 V CA 1.342 63.649 62.300 0.011 0.000 1.048 716 V CB -0.035 31.796 31.823 0.012 0.000 0.666 716 V HN 0.161 nan 8.190 nan 0.000 0.456 717 V N -0.011 119.910 119.914 0.011 0.000 2.407 717 V HA -0.253 3.869 4.120 0.003 0.000 0.248 717 V C 2.513 178.611 176.094 0.007 0.000 1.055 717 V CA 2.348 64.653 62.300 0.009 0.000 1.049 717 V CB -0.765 31.065 31.823 0.012 0.000 0.662 717 V HN 0.489 nan 8.190 nan 0.000 0.455 718 R N -0.013 120.492 120.500 0.008 0.000 2.062 718 R HA -0.122 4.219 4.340 0.003 0.000 0.229 718 R C 2.302 178.605 176.300 0.005 0.000 1.128 718 R CA 1.712 57.816 56.100 0.006 0.000 0.960 718 R CB -0.055 30.249 30.300 0.007 0.000 0.855 718 R HN 0.603 nan 8.270 nan 0.000 0.432 719 E N -0.705 119.499 120.200 0.006 0.000 2.122 719 E HA -0.067 4.284 4.350 0.003 0.000 0.190 719 E C 1.886 178.489 176.600 0.005 0.000 0.977 719 E CA 0.991 57.394 56.400 0.005 0.000 0.820 719 E CB 0.388 30.091 29.700 0.006 0.000 0.770 719 E HN 0.137 nan 8.360 nan 0.000 0.462 720 V N 0.960 120.877 119.914 0.006 0.000 2.500 720 V HA -0.079 4.043 4.120 0.003 0.000 0.243 720 V C 1.962 178.059 176.094 0.005 0.000 1.039 720 V CA 1.015 63.319 62.300 0.006 0.000 1.053 720 V CB -0.107 31.721 31.823 0.008 0.000 0.695 720 V HN 0.208 nan 8.190 nan 0.000 0.463 721 L N -0.373 120.853 121.223 0.005 0.000 2.567 721 L HA 0.195 4.537 4.340 0.003 0.000 0.225 721 L C 0.748 177.618 176.870 0.001 0.000 1.119 721 L CA 0.050 54.892 54.840 0.003 0.000 0.871 721 L CB -0.142 41.919 42.059 0.004 0.000 1.036 721 L HN 0.230 nan 8.230 nan 0.000 0.459 722 K N 0.703 121.104 120.400 0.001 0.000 3.071 722 K HA -0.186 4.135 4.320 0.003 0.000 0.265 722 K C 0.169 176.769 176.600 -0.000 0.000 1.060 722 K CA 1.044 57.331 56.287 0.000 0.000 0.767 722 K CB -2.243 30.256 32.500 -0.002 0.000 1.241 722 K HN 0.490 nan 8.250 nan 0.000 0.486 723 T N -1.756 112.799 114.554 0.001 0.000 2.637 723 T HA 0.540 4.891 4.350 0.003 0.000 0.303 723 T C -1.157 173.545 174.700 0.004 0.000 1.288 723 T CA 0.268 62.368 62.100 0.002 0.000 1.040 723 T CB 1.674 70.541 68.868 -0.000 0.000 1.644 723 T HN 0.245 nan 8.240 nan 0.000 0.480 724 T N -0.999 113.558 114.554 0.005 0.000 2.942 724 T HA 0.496 4.847 4.350 0.003 0.000 0.289 724 T C 1.106 175.813 174.700 0.011 0.000 1.044 724 T CA -0.235 61.870 62.100 0.008 0.000 1.023 724 T CB 1.076 69.949 68.868 0.008 0.000 1.123 724 T HN 0.472 nan 8.240 nan 0.000 0.512 725 T N 0.386 114.949 114.554 0.015 0.000 2.746 725 T HA -0.105 4.246 4.350 0.003 0.000 0.267 725 T C 1.696 176.408 174.700 0.019 0.000 1.039 725 T CA 1.854 63.966 62.100 0.019 0.000 1.142 725 T CB -0.398 68.485 68.868 0.025 0.000 0.866 725 T HN 0.858 nan 8.240 nan 0.000 0.444 726 E N 0.855 121.065 120.200 0.017 0.000 2.058 726 E HA -0.146 4.205 4.350 0.003 0.000 0.194 726 E C 2.357 178.965 176.600 0.013 0.000 0.997 726 E CA 1.149 57.558 56.400 0.016 0.000 0.801 726 E CB -0.239 29.468 29.700 0.013 0.000 0.746 726 E HN 0.470 nan 8.360 nan 0.000 0.450 727 A N 0.762 123.588 122.820 0.010 0.000 1.902 727 A HA -0.168 4.153 4.320 0.003 0.000 0.217 727 A C 2.233 179.822 177.584 0.008 0.000 1.181 727 A CA 1.610 53.651 52.037 0.007 0.000 0.623 727 A CB -0.503 18.499 19.000 0.004 0.000 0.818 727 A HN 0.338 nan 8.150 nan 0.000 0.443 728 M N -0.776 118.830 119.600 0.009 0.000 2.117 728 M HA -0.095 4.387 4.480 0.003 0.000 0.262 728 M C 2.088 178.396 176.300 0.014 0.000 1.065 728 M CA 1.490 56.795 55.300 0.009 0.000 1.114 728 M CB -0.430 32.175 32.600 0.008 0.000 1.361 728 M HN 0.418 nan 8.290 nan 0.000 0.408 729 I N -0.192 120.390 120.570 0.019 0.000 2.226 729 I HA -0.271 3.901 4.170 0.003 0.000 0.245 729 I C 2.347 178.478 176.117 0.023 0.000 1.100 729 I CA 1.084 62.399 61.300 0.026 0.000 1.374 729 I CB -0.436 37.582 38.000 0.031 0.000 1.057 729 I HN 0.267 nan 8.210 nan 0.000 0.413 730 E N 0.369 120.580 120.200 0.018 0.000 2.106 730 E HA -0.138 4.213 4.350 0.003 0.000 0.192 730 E C 2.394 179.002 176.600 0.014 0.000 0.984 730 E CA 1.016 57.425 56.400 0.015 0.000 0.806 730 E CB -0.274 29.432 29.700 0.011 0.000 0.750 730 E HN 0.327 nan 8.360 nan 0.000 0.458 731 V N 1.617 121.537 119.914 0.011 0.000 2.379 731 V HA -0.212 3.910 4.120 0.003 0.000 0.245 731 V C 2.209 178.312 176.094 0.014 0.000 1.044 731 V CA 1.720 64.024 62.300 0.007 0.000 1.036 731 V CB -0.578 31.244 31.823 -0.000 0.000 0.664 731 V HN 0.220 nan 8.190 nan 0.000 0.453 732 N N 0.301 119.012 118.700 0.019 0.000 2.084 732 N HA -0.135 4.606 4.740 0.003 0.000 0.190 732 N C 1.665 177.200 175.510 0.041 0.000 1.030 732 N CA 1.673 54.741 53.050 0.030 0.000 0.849 732 N CB -0.203 38.303 38.487 0.032 0.000 1.012 732 N HN 0.450 nan 8.380 nan 0.000 0.423 733 I N 0.284 120.877 120.570 0.038 0.000 2.202 733 I HA -0.220 3.952 4.170 0.003 0.000 0.242 733 I C 1.498 177.640 176.117 0.042 0.000 1.091 733 I CA 0.913 62.239 61.300 0.043 0.000 1.368 733 I CB -0.268 37.753 38.000 0.034 0.000 1.058 733 I HN 0.273 nan 8.210 nan 0.000 0.410 734 N N 0.440 119.157 118.700 0.029 0.000 2.446 734 N HA -0.121 4.621 4.740 0.003 0.000 0.179 734 N C 1.656 177.177 175.510 0.018 0.000 1.054 734 N CA 0.746 53.810 53.050 0.022 0.000 0.905 734 N CB 0.238 38.733 38.487 0.014 0.000 0.973 734 N HN 0.466 nan 8.380 nan 0.000 0.448 735 K N 0.809 121.220 120.400 0.018 0.000 2.214 735 K HA 0.113 4.434 4.320 0.003 0.000 0.210 735 K C 1.108 177.716 176.600 0.013 0.000 1.036 735 K CA 0.225 56.515 56.287 0.005 0.000 0.958 735 K CB 0.185 32.683 32.500 -0.003 0.000 0.973 735 K HN -0.150 nan 8.250 nan 0.000 0.466 736 N N 1.001 119.723 118.700 0.037 0.000 2.396 736 N HA -0.033 4.709 4.740 0.003 0.000 0.180 736 N C 1.677 177.292 175.510 0.175 0.000 1.028 736 N CA 0.857 53.949 53.050 0.070 0.000 0.893 736 N CB 0.140 38.676 38.487 0.081 0.000 0.967 736 N HN 0.253 nan 8.380 nan 0.000 0.440 737 L N -0.943 120.378 121.223 0.162 0.000 2.546 737 L HA 0.141 4.482 4.340 0.003 0.000 0.182 737 L C 2.026 179.005 176.870 0.182 0.000 1.167 737 L CA 0.236 55.217 54.840 0.235 0.000 0.845 737 L CB -0.600 41.535 42.059 0.126 0.000 1.134 737 L HN -0.171 nan 8.230 nan 0.000 0.500 738 V N 0.703 120.674 119.914 0.095 0.000 2.295 738 V HA -0.169 3.953 4.120 0.003 0.000 0.246 738 V C 2.602 178.719 176.094 0.038 0.000 1.049 738 V CA 2.132 64.470 62.300 0.063 0.000 1.024 738 V CB -1.383 30.463 31.823 0.039 0.000 0.648 738 V HN 0.592 nan 8.190 nan 0.000 0.447 739 G N -0.481 108.329 108.800 0.017 0.000 2.421 739 G HA2 -0.244 3.718 3.960 0.003 0.000 0.216 739 G HA3 -0.244 3.718 3.960 0.003 0.000 0.216 739 G C 1.849 176.719 174.900 -0.051 0.000 1.171 739 G CA 1.197 46.287 45.100 -0.016 0.000 0.775 739 G HN 0.501 nan 8.290 nan 0.000 0.543 740 S N 0.947 116.595 115.700 -0.086 0.000 2.399 740 S HA -0.001 4.470 4.470 0.003 0.000 0.231 740 S C 2.727 177.223 174.600 -0.174 0.000 1.022 740 S CA 1.166 59.223 58.200 -0.238 0.000 0.983 740 S CB -0.291 62.589 63.200 -0.533 0.000 0.803 740 S HN 0.597 nan 8.310 nan 0.000 0.480 741 A N 1.495 124.319 122.820 0.007 0.000 1.898 741 A HA -0.027 4.295 4.320 0.003 0.000 0.216 741 A C 2.026 179.616 177.584 0.010 0.000 1.181 741 A CA 1.257 53.337 52.037 0.073 0.000 0.620 741 A CB -0.451 18.630 19.000 0.135 0.000 0.819 741 A HN 0.354 nan 8.150 nan 0.000 0.442 742 M N -0.237 119.361 119.600 -0.004 0.000 2.296 742 M HA 0.011 4.492 4.480 0.003 0.000 0.265 742 M C 2.208 178.488 176.300 -0.032 0.000 1.064 742 M CA 1.103 56.395 55.300 -0.013 0.000 1.109 742 M CB -1.482 31.111 32.600 -0.012 0.000 1.396 742 M HN 0.461 nan 8.290 nan 0.000 0.430 743 A N -0.656 122.130 122.820 -0.058 0.000 2.206 743 A HA 0.399 4.721 4.320 0.003 0.000 0.211 743 A C 1.538 179.075 177.584 -0.080 0.000 1.158 743 A CA 0.827 52.820 52.037 -0.074 0.000 0.761 743 A CB -0.849 18.091 19.000 -0.100 0.000 0.801 743 A HN 0.633 nan 8.150 nan 0.000 0.473 744 G N -0.232 108.525 108.800 -0.072 0.000 2.256 744 G HA2 -0.176 3.785 3.960 0.003 0.000 0.272 744 G HA3 -0.176 3.785 3.960 0.003 0.000 0.272 744 G C 0.191 175.025 174.900 -0.109 0.000 1.076 744 G CA 0.548 45.608 45.100 -0.065 0.000 0.882 744 G HN 1.017 nan 8.290 nan 0.000 0.497 745 S N -0.942 114.650 115.700 -0.180 0.000 2.562 745 S HA 0.723 5.195 4.470 0.003 0.000 0.275 745 S C 0.417 174.857 174.600 -0.268 0.000 1.281 745 S CA -0.589 57.438 58.200 -0.287 0.000 1.045 745 S CB 0.613 63.509 63.200 -0.507 0.000 0.962 745 S HN 0.503 nan 8.310 nan 0.000 0.503 746 I N 3.979 124.380 120.570 -0.281 0.000 2.390 746 I HA 0.445 4.617 4.170 0.003 0.000 0.283 746 I C 0.979 176.755 176.117 -0.568 0.000 1.016 746 I CA 0.019 61.131 61.300 -0.313 0.000 1.151 746 I CB 1.252 39.138 38.000 -0.190 0.000 1.293 746 I HN 0.996 nan 8.210 nan 0.000 0.458 747 G N 4.179 112.382 108.800 -0.994 0.000 2.176 747 G HA2 -0.220 3.742 3.960 0.003 0.000 0.253 747 G HA3 -0.220 3.742 3.960 0.003 0.000 0.253 747 G C 0.727 175.200 174.900 -0.712 0.000 0.979 747 G CA 0.028 44.244 45.100 -1.474 0.000 0.641 747 G HN 0.882 nan 8.290 nan 0.000 0.530 748 G N -0.212 108.214 108.800 -0.623 0.000 4.294 748 G HA2 0.483 4.445 3.960 0.003 0.000 0.301 748 G HA3 0.483 4.445 3.960 0.003 0.000 0.301 748 G C 0.062 174.651 174.900 -0.518 0.000 1.321 748 G CA -0.492 44.339 45.100 -0.449 0.000 1.190 748 G HN 0.374 nan 8.290 nan 0.000 0.600 749 Y N 1.687 121.896 120.300 -0.152 0.000 2.903 749 Y HA 0.236 4.789 4.550 0.005 0.000 0.387 749 Y C 0.762 176.662 175.900 0.000 0.000 1.189 749 Y CA -0.790 57.280 58.100 -0.051 0.000 1.856 749 Y CB -0.422 38.039 38.460 0.001 0.000 1.917 749 Y HN 0.599 nan 8.280 nan 0.000 0.448 750 N N -1.977 116.736 118.700 0.022 0.000 2.934 750 N HA 0.659 5.400 4.740 0.003 0.000 0.253 750 N C 0.065 175.588 175.510 0.023 0.000 1.466 750 N CA -0.510 52.569 53.050 0.048 0.000 0.858 750 N CB 0.759 39.278 38.487 0.053 0.000 1.459 750 N HN -0.060 nan 8.380 nan 0.000 0.532 751 A N -0.825 122.034 122.820 0.065 0.000 1.871 751 A HA 0.074 4.396 4.320 0.003 0.000 0.211 751 A C 0.634 178.303 177.584 0.141 0.000 1.207 751 A CA 1.475 53.552 52.037 0.066 0.000 0.620 751 A CB -0.668 18.361 19.000 0.049 0.000 0.860 751 A HN 0.961 nan 8.150 nan 0.000 0.450 752 H N -3.179 115.870 119.070 -0.035 0.000 3.407 752 H HA 0.540 5.097 4.556 0.002 0.000 0.222 752 H C 0.646 175.949 175.328 -0.043 0.000 1.357 752 H CA 0.007 56.031 56.048 -0.041 0.000 1.145 752 H CB -1.004 28.736 29.762 -0.036 0.000 2.622 752 H HN 0.237 nan 8.280 nan 0.000 0.556 753 A N 1.305 124.067 122.820 -0.097 0.000 1.948 753 A HA -0.065 4.256 4.320 0.003 0.000 0.220 753 A C 2.596 180.069 177.584 -0.186 0.000 1.177 753 A CA 2.206 54.148 52.037 -0.158 0.000 0.636 753 A CB -0.844 18.113 19.000 -0.071 0.000 0.815 753 A HN 0.696 nan 8.150 nan 0.000 0.449 754 A N 0.059 122.797 122.820 -0.136 0.000 1.940 754 A HA -0.232 4.090 4.320 0.003 0.000 0.219 754 A C 1.955 179.450 177.584 -0.149 0.000 1.176 754 A CA 1.897 53.850 52.037 -0.140 0.000 0.631 754 A CB -0.636 18.308 19.000 -0.093 0.000 0.814 754 A HN 0.555 nan 8.150 nan 0.000 0.446 755 N N -0.140 118.470 118.700 -0.149 0.000 2.084 755 N HA -0.127 4.614 4.740 0.003 0.000 0.190 755 N C 1.497 176.911 175.510 -0.160 0.000 1.030 755 N CA 1.647 54.623 53.050 -0.123 0.000 0.849 755 N CB -0.416 38.033 38.487 -0.063 0.000 1.012 755 N HN 0.454 nan 8.380 nan 0.000 0.423 756 I N 0.236 120.658 120.570 -0.246 0.000 2.233 756 I HA -0.152 4.020 4.170 0.003 0.000 0.243 756 I C 2.209 178.236 176.117 -0.149 0.000 1.093 756 I CA 0.502 61.695 61.300 -0.180 0.000 1.380 756 I CB -0.438 37.444 38.000 -0.197 0.000 1.067 756 I HN -0.122 nan 8.210 nan 0.000 0.413 757 V N 0.215 120.001 119.914 -0.214 0.000 2.287 757 V HA -0.336 3.786 4.120 0.003 0.000 0.248 757 V C 2.467 178.338 176.094 -0.372 0.000 1.053 757 V CA 2.544 64.635 62.300 -0.349 0.000 1.027 757 V CB -1.165 30.377 31.823 -0.468 0.000 0.646 757 V HN 0.471 nan 8.190 nan 0.000 0.447 758 T N 0.274 114.681 114.554 -0.245 0.000 2.708 758 T HA -0.148 4.203 4.350 0.003 0.000 0.266 758 T C 2.057 176.747 174.700 -0.016 0.000 1.037 758 T CA 1.632 63.656 62.100 -0.128 0.000 1.146 758 T CB -0.446 68.369 68.868 -0.087 0.000 0.865 758 T HN 0.578 nan 8.240 nan 0.000 0.435 759 A N 1.039 123.845 122.820 -0.024 0.000 1.902 759 A HA 0.007 4.328 4.320 0.003 0.000 0.217 759 A C 2.292 179.904 177.584 0.047 0.000 1.181 759 A CA 1.167 53.211 52.037 0.011 0.000 0.623 759 A CB -0.725 18.271 19.000 -0.006 0.000 0.818 759 A HN 0.526 nan 8.150 nan 0.000 0.443 760 I N -2.031 118.576 120.570 0.063 0.000 2.286 760 I HA -0.214 3.958 4.170 0.003 0.000 0.245 760 I C 2.332 178.565 176.117 0.194 0.000 1.104 760 I CA 1.065 62.430 61.300 0.108 0.000 1.397 760 I CB -0.411 37.654 38.000 0.109 0.000 1.072 760 I HN 0.312 nan 8.210 nan 0.000 0.417 761 Y N 0.959 121.244 120.300 -0.024 0.000 2.181 761 Y HA -0.206 4.344 4.550 -0.000 0.000 0.288 761 Y C 2.452 178.345 175.900 -0.011 0.000 1.146 761 Y CA 1.160 59.248 58.100 -0.019 0.000 1.164 761 Y CB -0.679 37.770 38.460 -0.017 0.000 0.982 761 Y HN 0.093 nan 8.280 nan 0.000 0.515 762 I N -0.824 119.839 120.570 0.156 0.000 2.252 762 I HA -0.297 3.875 4.170 0.003 0.000 0.245 762 I C 2.497 178.645 176.117 0.051 0.000 1.102 762 I CA 1.204 62.554 61.300 0.083 0.000 1.385 762 I CB -0.543 37.495 38.000 0.064 0.000 1.064 762 I HN 0.128 nan 8.210 nan 0.000 0.414 763 A N -0.577 122.272 122.820 0.050 0.000 1.969 763 A HA -0.175 4.147 4.320 0.003 0.000 0.218 763 A C 2.028 179.621 177.584 0.014 0.000 1.169 763 A CA 1.301 53.356 52.037 0.030 0.000 0.635 763 A CB -0.799 18.220 19.000 0.031 0.000 0.810 763 A HN 0.570 nan 8.150 nan 0.000 0.445 764 C N -0.749 118.554 119.300 0.005 0.000 2.688 764 C HA 0.505 4.967 4.460 0.003 0.000 0.297 764 C C 1.737 176.693 174.990 -0.057 0.000 1.308 764 C CA -0.181 58.820 59.018 -0.030 0.000 1.726 764 C CB -1.174 26.537 27.740 -0.047 0.000 1.982 764 C HN 1.024 nan 8.230 nan 0.000 0.604 765 G N 1.388 110.166 108.800 -0.037 0.000 2.198 765 G HA2 -0.191 3.771 3.960 0.003 0.000 0.260 765 G HA3 -0.191 3.771 3.960 0.003 0.000 0.260 765 G C 0.024 174.873 174.900 -0.085 0.000 1.025 765 G CA 0.111 45.185 45.100 -0.044 0.000 0.769 765 G HN 0.525 nan 8.290 nan 0.000 0.507 766 Q N -0.043 119.675 119.800 -0.138 0.000 2.237 766 Q HA 0.369 4.710 4.340 0.003 0.000 0.219 766 Q C -0.059 175.887 176.000 -0.090 0.000 0.999 766 Q CA -0.580 55.073 55.803 -0.251 0.000 0.959 766 Q CB 0.596 28.898 28.738 -0.727 0.000 1.173 766 Q HN 0.325 nan 8.270 nan 0.000 0.527 767 D N 0.090 120.453 120.400 -0.062 0.000 2.393 767 D HA 0.236 4.877 4.640 0.003 0.000 0.232 767 D C 0.363 176.765 176.300 0.170 0.000 1.192 767 D CA -0.108 53.918 54.000 0.045 0.000 0.882 767 D CB 0.867 41.688 40.800 0.034 0.000 1.038 767 D HN 0.521 nan 8.370 nan 0.000 0.499 768 A N 3.831 126.749 122.820 0.162 0.000 2.070 768 A HA -0.074 4.248 4.320 0.003 0.000 0.220 768 A C 2.056 179.707 177.584 0.111 0.000 1.159 768 A CA 1.582 53.729 52.037 0.182 0.000 0.656 768 A CB -0.245 18.821 19.000 0.110 0.000 0.800 768 A HN 0.619 nan 8.150 nan 0.000 0.453 769 A N -0.759 122.113 122.820 0.086 0.000 2.067 769 A HA -0.142 4.180 4.320 0.003 0.000 0.219 769 A C 1.899 179.520 177.584 0.062 0.000 1.158 769 A CA 1.282 53.352 52.037 0.055 0.000 0.661 769 A CB -0.404 18.623 19.000 0.045 0.000 0.801 769 A HN 0.653 nan 8.150 nan 0.000 0.452 770 Q N 0.152 120.019 119.800 0.112 0.000 2.482 770 Q HA -0.083 4.259 4.340 0.003 0.000 0.209 770 Q C 1.557 177.602 176.000 0.075 0.000 0.961 770 Q CA 0.527 56.403 55.803 0.123 0.000 0.945 770 Q CB -0.208 28.640 28.738 0.183 0.000 1.012 770 Q HN 0.903 nan 8.270 nan 0.000 0.515 771 N N 0.102 118.799 118.700 -0.005 0.000 2.453 771 N HA -0.124 4.618 4.740 0.003 0.000 0.183 771 N C 1.427 176.885 175.510 -0.087 0.000 1.041 771 N CA 0.767 53.727 53.050 -0.150 0.000 0.900 771 N CB -0.002 38.373 38.487 -0.186 0.000 0.961 771 N HN 0.060 nan 8.380 nan 0.000 0.443 772 V N 1.093 120.986 119.914 -0.034 0.000 2.233 772 V HA -0.172 3.950 4.120 0.003 0.000 0.247 772 V C 2.644 178.726 176.094 -0.020 0.000 1.050 772 V CA 2.355 64.639 62.300 -0.026 0.000 1.010 772 V CB -1.092 30.727 31.823 -0.008 0.000 0.637 772 V HN 0.613 nan 8.190 nan 0.000 0.444 773 G N -1.834 106.969 108.800 0.006 0.000 2.595 773 G HA2 -0.086 3.876 3.960 0.003 0.000 0.213 773 G HA3 -0.086 3.876 3.960 0.003 0.000 0.213 773 G C 1.701 176.623 174.900 0.036 0.000 1.141 773 G CA 0.726 45.843 45.100 0.028 0.000 0.806 773 G HN 0.485 nan 8.290 nan 0.000 0.530 774 S N 1.339 117.049 115.700 0.016 0.000 2.419 774 S HA -0.132 4.340 4.470 0.003 0.000 0.233 774 S C 2.502 177.075 174.600 -0.045 0.000 1.016 774 S CA 1.453 59.656 58.200 0.006 0.000 0.974 774 S CB -0.158 63.047 63.200 0.008 0.000 0.786 774 S HN 0.577 nan 8.310 nan 0.000 0.492 775 S N 1.198 116.852 115.700 -0.076 0.000 2.603 775 S HA 0.116 4.588 4.470 0.003 0.000 0.220 775 S C 0.330 174.929 174.600 -0.003 0.000 0.967 775 S CA -0.391 57.764 58.200 -0.076 0.000 0.920 775 S CB -0.362 62.769 63.200 -0.115 0.000 0.773 775 S HN 0.234 nan 8.310 nan 0.000 0.529 776 N N 1.913 120.649 118.700 0.061 0.000 2.412 776 N HA 0.251 4.993 4.740 0.003 0.000 0.258 776 N C -0.643 175.032 175.510 0.275 0.000 1.236 776 N CA 0.220 53.368 53.050 0.165 0.000 0.882 776 N CB 0.721 39.416 38.487 0.347 0.000 1.066 776 N HN 0.489 nan 8.380 nan 0.000 0.465 777 C N 3.472 122.959 119.300 0.311 0.000 3.199 777 C HA 0.510 4.972 4.460 0.003 0.000 0.392 777 C C -1.086 174.119 174.990 0.359 0.000 1.050 777 C CA -0.994 58.211 59.018 0.312 0.000 1.222 777 C CB 0.247 28.065 27.740 0.131 0.000 1.595 777 C HN 0.764 nan 8.230 nan 0.000 0.560 778 I N 5.124 125.927 120.570 0.388 0.000 2.382 778 I HA 0.510 4.682 4.170 0.003 0.000 0.286 778 I C -0.055 176.167 176.117 0.175 0.000 1.002 778 I CA 0.352 61.856 61.300 0.340 0.000 1.135 778 I CB 1.662 39.886 38.000 0.373 0.000 1.288 778 I HN 0.785 nan 8.210 nan 0.000 0.448 779 T N 8.273 122.913 114.554 0.143 0.000 2.744 779 T HA 0.521 4.873 4.350 0.003 0.000 0.291 779 T C -0.290 174.450 174.700 0.066 0.000 0.957 779 T CA -0.305 61.842 62.100 0.077 0.000 1.002 779 T CB 0.687 69.593 68.868 0.064 0.000 0.919 779 T HN 0.358 nan 8.240 nan 0.000 0.468 780 L N 3.914 125.156 121.223 0.032 0.000 2.365 780 L HA 0.655 4.997 4.340 0.003 0.000 0.273 780 L C -0.330 176.543 176.870 0.006 0.000 1.000 780 L CA -0.795 54.069 54.840 0.040 0.000 0.819 780 L CB 1.926 44.027 42.059 0.069 0.000 1.284 780 L HN 0.437 nan 8.230 nan 0.000 0.418 781 M N 2.768 122.392 119.600 0.039 0.000 2.395 781 M HA 0.475 4.957 4.480 0.003 0.000 0.307 781 M C -1.063 175.296 176.300 0.099 0.000 1.091 781 M CA -0.400 54.923 55.300 0.038 0.000 0.919 781 M CB 2.958 35.570 32.600 0.021 0.000 1.662 781 M HN 0.517 nan 8.290 nan 0.000 0.440 782 E N 1.096 121.390 120.200 0.157 0.000 2.356 782 E HA 0.673 5.025 4.350 0.003 0.000 0.275 782 E C -1.454 175.228 176.600 0.137 0.000 0.904 782 E CA -0.665 55.833 56.400 0.162 0.000 0.757 782 E CB 2.570 32.411 29.700 0.235 0.000 1.232 782 E HN 0.795 nan 8.360 nan 0.000 0.442 783 A N 1.851 124.721 122.820 0.082 0.000 2.409 783 A HA 0.528 4.849 4.320 0.003 0.000 0.262 783 A C -0.145 177.472 177.584 0.055 0.000 1.113 783 A CA 0.152 52.226 52.037 0.062 0.000 0.790 783 A CB 0.313 19.335 19.000 0.038 0.000 1.046 783 A HN 0.521 nan 8.150 nan 0.000 0.496 784 S N 1.368 117.103 115.700 0.058 0.000 2.720 784 S HA 0.948 5.419 4.470 0.003 0.000 0.287 784 S C 0.057 174.674 174.600 0.028 0.000 1.168 784 S CA -0.017 58.203 58.200 0.034 0.000 0.832 784 S CB 1.021 64.245 63.200 0.040 0.000 1.166 784 S HN 2.711 nan 8.310 nan 0.000 0.493 785 G N 0.858 109.667 108.800 0.015 0.000 2.707 785 G HA2 0.006 3.968 3.960 0.003 0.000 0.686 785 G HA3 0.006 3.968 3.960 0.003 0.000 0.686 785 G C -1.671 173.234 174.900 0.008 0.000 1.315 785 G CA -0.250 44.859 45.100 0.014 0.000 0.832 785 G HN 0.725 nan 8.290 nan 0.000 0.573 786 P HA -0.173 nan 4.420 nan 0.000 0.216 786 P C 1.476 178.779 177.300 0.005 0.000 1.154 786 P CA 3.031 66.133 63.100 0.004 0.000 0.865 786 P CB -0.234 31.469 31.700 0.005 0.000 0.789 787 T N -6.039 108.519 114.554 0.007 0.000 3.129 787 T HA 0.244 4.596 4.350 0.003 0.000 0.267 787 T C 0.561 175.266 174.700 0.010 0.000 1.018 787 T CA -0.430 61.674 62.100 0.007 0.000 0.903 787 T CB -0.873 67.999 68.868 0.008 0.000 1.067 787 T HN -0.113 nan 8.240 nan 0.000 0.549 788 N N 1.576 120.283 118.700 0.011 0.000 2.725 788 N HA -0.148 4.593 4.740 0.003 0.000 0.249 788 N C 0.314 175.836 175.510 0.020 0.000 1.103 788 N CA 1.022 54.081 53.050 0.016 0.000 0.707 788 N CB -1.237 37.257 38.487 0.012 0.000 1.043 788 N HN 0.762 nan 8.380 nan 0.000 0.553 789 E N -1.064 119.148 120.200 0.020 0.000 2.526 789 E HA 0.075 4.426 4.350 0.003 0.000 0.208 789 E C -0.536 176.079 176.600 0.026 0.000 0.997 789 E CA -0.216 56.196 56.400 0.021 0.000 0.961 789 E CB 0.463 30.173 29.700 0.016 0.000 1.030 789 E HN 0.308 nan 8.360 nan 0.000 0.483 790 D N 0.835 121.255 120.400 0.033 0.000 2.253 790 D HA 0.184 4.826 4.640 0.003 0.000 0.249 790 D C -0.580 175.755 176.300 0.058 0.000 1.049 790 D CA -0.454 53.570 54.000 0.041 0.000 0.929 790 D CB 1.894 42.721 40.800 0.044 0.000 1.176 790 D HN -0.046 nan 8.370 nan 0.000 0.437 791 L N 2.676 123.934 121.223 0.058 0.000 2.276 791 L HA 0.250 4.592 4.340 0.003 0.000 0.286 791 L C -1.283 175.641 176.870 0.091 0.000 1.024 791 L CA -0.705 54.174 54.840 0.064 0.000 0.826 791 L CB 0.546 42.623 42.059 0.030 0.000 1.211 791 L HN 0.233 nan 8.230 nan 0.000 0.422 792 Y N 6.251 126.558 120.300 0.012 0.000 2.313 792 Y HA 0.617 5.169 4.550 0.003 0.000 0.332 792 Y C -0.799 175.111 175.900 0.016 0.000 1.071 792 Y CA -0.581 57.526 58.100 0.013 0.000 1.169 792 Y CB 0.996 39.462 38.460 0.010 0.000 1.192 792 Y HN 0.658 nan 8.280 nan 0.000 0.487 793 I N 5.924 126.037 120.570 -0.762 0.000 2.686 793 I HA 0.590 4.762 4.170 0.003 0.000 0.295 793 I C -1.513 174.203 176.117 -0.669 0.000 1.114 793 I CA -0.374 60.594 61.300 -0.555 0.000 1.038 793 I CB 1.740 39.602 38.000 -0.229 0.000 1.238 793 I HN 0.776 nan 8.210 nan 0.000 0.420 794 S N 5.787 121.248 115.700 -0.399 0.000 2.546 794 S HA 0.698 5.169 4.470 0.003 0.000 0.274 794 S C -1.328 173.225 174.600 -0.078 0.000 1.121 794 S CA -0.647 57.422 58.200 -0.218 0.000 0.887 794 S CB 1.552 64.682 63.200 -0.116 0.000 1.094 794 S HN 0.690 nan 8.310 nan 0.000 0.474 795 C N 2.346 121.621 119.300 -0.041 0.000 2.396 795 C HA 0.819 5.281 4.460 0.003 0.000 0.321 795 C C -0.139 174.856 174.990 0.009 0.000 1.233 795 C CA -0.360 58.658 59.018 0.000 0.000 1.440 795 C CB 1.096 28.834 27.740 -0.004 0.000 2.110 795 C HN 0.969 nan 8.230 nan 0.000 0.473 796 T N 4.951 119.524 114.554 0.032 0.000 2.786 796 T HA 0.550 4.902 4.350 0.003 0.000 0.283 796 T C -0.413 174.305 174.700 0.030 0.000 0.992 796 T CA -0.250 61.852 62.100 0.004 0.000 0.954 796 T CB 0.781 69.628 68.868 -0.035 0.000 0.934 796 T HN 0.564 nan 8.240 nan 0.000 0.440 797 M N 5.254 124.859 119.600 0.008 0.000 2.022 797 M HA 0.273 4.754 4.480 0.003 0.000 0.298 797 M C -1.925 174.370 176.300 -0.009 0.000 0.909 797 M CA -2.102 53.222 55.300 0.040 0.000 0.914 797 M CB 2.559 35.182 32.600 0.039 0.000 1.486 797 M HN 0.271 nan 8.290 nan 0.000 0.415 798 P HA -0.003 nan 4.420 nan 0.000 0.241 798 P C 0.039 177.324 177.300 -0.024 0.000 1.191 798 P CA 0.662 63.704 63.100 -0.096 0.000 0.771 798 P CB 0.247 31.790 31.700 -0.262 0.000 0.929 799 S N -0.844 114.878 115.700 0.037 0.000 2.539 799 S HA 0.348 4.820 4.470 0.003 0.000 0.185 799 S C -0.194 174.445 174.600 0.066 0.000 1.181 799 S CA -0.660 57.569 58.200 0.049 0.000 1.216 799 S CB -1.099 62.143 63.200 0.070 0.000 1.476 799 S HN -0.079 nan 8.310 nan 0.000 0.395 800 I N 2.248 122.855 120.570 0.062 0.000 2.347 800 I HA 0.201 4.373 4.170 0.003 0.000 0.294 800 I C 0.118 176.299 176.117 0.107 0.000 1.090 800 I CA -0.038 61.323 61.300 0.101 0.000 1.314 800 I CB 0.489 38.539 38.000 0.084 0.000 1.423 800 I HN 0.436 nan 8.210 nan 0.000 0.503 801 E N 7.260 127.551 120.200 0.152 0.000 2.089 801 E HA 0.581 4.933 4.350 0.003 0.000 0.284 801 E C -0.663 175.970 176.600 0.055 0.000 1.023 801 E CA -0.094 56.366 56.400 0.101 0.000 0.819 801 E CB 1.617 31.383 29.700 0.109 0.000 1.076 801 E HN 0.475 nan 8.360 nan 0.000 0.396 802 I N 1.535 122.083 120.570 -0.035 0.000 3.093 802 I HA 0.708 4.879 4.170 0.003 0.000 0.308 802 I C -0.998 175.042 176.117 -0.129 0.000 1.303 802 I CA -0.506 60.700 61.300 -0.157 0.000 0.975 802 I CB 2.184 40.109 38.000 -0.123 0.000 1.286 802 I HN 0.561 nan 8.210 nan 0.000 0.459 803 G N 0.504 109.205 108.800 -0.165 0.000 2.673 803 G HA2 0.445 4.407 3.960 0.003 0.000 0.292 803 G HA3 0.445 4.407 3.960 0.003 0.000 0.292 803 G C -0.492 174.332 174.900 -0.125 0.000 1.450 803 G CA 0.242 45.267 45.100 -0.126 0.000 0.837 803 G HN 0.636 nan 8.290 nan 0.000 0.505 804 T N -2.611 111.880 114.554 -0.104 0.000 3.084 804 T HA 0.508 4.860 4.350 0.003 0.000 0.270 804 T C -0.017 174.638 174.700 -0.076 0.000 1.008 804 T CA -0.086 61.962 62.100 -0.087 0.000 0.900 804 T CB 0.332 69.156 68.868 -0.073 0.000 1.084 804 T HN 0.652 nan 8.240 nan 0.000 0.538 805 V N 0.665 120.531 119.914 -0.081 0.000 2.888 805 V HA 0.810 4.931 4.120 0.003 0.000 0.309 805 V C 0.559 176.618 176.094 -0.059 0.000 1.114 805 V CA 0.082 62.342 62.300 -0.066 0.000 0.940 805 V CB 1.148 32.925 31.823 -0.076 0.000 1.021 805 V HN 0.901 nan 8.190 nan 0.000 0.426 806 G N 2.583 111.357 108.800 -0.043 0.000 2.746 806 G HA2 0.436 4.398 3.960 0.003 0.000 0.685 806 G HA3 0.436 4.398 3.960 0.003 0.000 0.685 806 G C 0.549 175.428 174.900 -0.035 0.000 1.350 806 G CA -0.083 44.997 45.100 -0.033 0.000 0.837 806 G HN 2.411 nan 8.290 nan 0.000 0.564 807 G N -0.241 108.545 108.800 -0.023 0.000 2.596 807 G HA2 0.149 4.110 3.960 0.003 0.000 0.295 807 G HA3 0.149 4.110 3.960 0.003 0.000 0.295 807 G C 1.954 176.843 174.900 -0.019 0.000 1.240 807 G CA 2.023 47.112 45.100 -0.019 0.000 0.985 807 G HN 2.525 nan 8.290 nan 0.000 0.555 808 G N -0.560 108.228 108.800 -0.021 0.000 2.559 808 G HA2 0.186 4.148 3.960 0.003 0.000 0.216 808 G HA3 0.186 4.148 3.960 0.003 0.000 0.216 808 G C 1.828 176.712 174.900 -0.027 0.000 1.126 808 G CA 2.222 47.313 45.100 -0.015 0.000 0.778 808 G HN 1.908 nan 8.290 nan 0.000 0.543 809 T N -1.960 112.569 114.554 -0.042 0.000 3.118 809 T HA 0.006 4.358 4.350 0.003 0.000 0.260 809 T C 1.873 176.550 174.700 -0.040 0.000 1.139 809 T CA 0.690 62.761 62.100 -0.047 0.000 1.085 809 T CB -0.174 68.657 68.868 -0.061 0.000 0.934 809 T HN 0.101 nan 8.240 nan 0.000 0.518 810 N N 0.896 119.576 118.700 -0.034 0.000 2.457 810 N HA 0.177 4.919 4.740 0.003 0.000 0.180 810 N C 0.330 175.814 175.510 -0.044 0.000 1.050 810 N CA 0.217 53.246 53.050 -0.034 0.000 0.906 810 N CB -0.185 38.285 38.487 -0.027 0.000 0.968 810 N HN 0.522 nan 8.380 nan 0.000 0.445 811 L N 1.032 122.230 121.223 -0.041 0.000 2.371 811 L HA 0.188 4.529 4.340 0.003 0.000 0.272 811 L C 1.834 178.664 176.870 -0.066 0.000 1.124 811 L CA -0.433 54.372 54.840 -0.058 0.000 0.816 811 L CB 1.133 43.178 42.059 -0.023 0.000 1.129 811 L HN -0.075 nan 8.230 nan 0.000 0.448 812 L N 2.545 123.707 121.223 -0.102 0.000 2.012 812 L HA -0.146 4.196 4.340 0.003 0.000 0.210 812 L C -0.385 176.446 176.870 -0.065 0.000 1.073 812 L CA 1.574 56.360 54.840 -0.091 0.000 0.748 812 L CB -1.480 40.506 42.059 -0.123 0.000 0.891 812 L HN 0.599 nan 8.230 nan 0.000 0.431 813 P HA -0.177 nan 4.420 nan 0.000 0.216 813 P C 1.415 178.703 177.300 -0.019 0.000 1.153 813 P CA 1.087 64.167 63.100 -0.032 0.000 0.848 813 P CB -0.071 31.622 31.700 -0.012 0.000 0.787 814 Q N -0.200 119.590 119.800 -0.017 0.000 2.172 814 Q HA -0.141 4.201 4.340 0.003 0.000 0.200 814 Q C 1.989 177.976 176.000 -0.023 0.000 0.964 814 Q CA 1.324 57.118 55.803 -0.016 0.000 0.855 814 Q CB -1.175 27.554 28.738 -0.016 0.000 0.918 814 Q HN 0.463 nan 8.270 nan 0.000 0.444 815 Q N 0.676 120.459 119.800 -0.029 0.000 2.170 815 Q HA -0.019 4.322 4.340 0.003 0.000 0.203 815 Q C 2.101 178.089 176.000 -0.020 0.000 0.976 815 Q CA 1.287 57.072 55.803 -0.028 0.000 0.858 815 Q CB -0.190 28.527 28.738 -0.034 0.000 0.907 815 Q HN 0.493 nan 8.270 nan 0.000 0.433 816 A N 0.324 123.132 122.820 -0.020 0.000 1.902 816 A HA -0.187 4.134 4.320 0.003 0.000 0.217 816 A C 2.292 179.875 177.584 -0.002 0.000 1.181 816 A CA 1.224 53.254 52.037 -0.012 0.000 0.623 816 A CB -0.869 18.122 19.000 -0.014 0.000 0.818 816 A HN 0.467 nan 8.150 nan 0.000 0.443 817 C N -0.903 118.396 119.300 -0.002 0.000 2.440 817 C HA 0.027 4.489 4.460 0.003 0.000 0.278 817 C C 2.635 177.629 174.990 0.007 0.000 1.295 817 C CA 0.863 59.884 59.018 0.006 0.000 1.738 817 C CB -1.440 26.303 27.740 0.006 0.000 1.987 817 C HN 0.621 nan 8.230 nan 0.000 0.492 818 L N 0.108 121.328 121.223 -0.004 0.000 2.093 818 L HA -0.197 4.145 4.340 0.003 0.000 0.208 818 L C 2.763 179.639 176.870 0.011 0.000 1.085 818 L CA 1.449 56.285 54.840 -0.006 0.000 0.755 818 L CB -0.689 41.356 42.059 -0.023 0.000 0.904 818 L HN 0.430 nan 8.230 nan 0.000 0.435 819 Q N -0.625 119.180 119.800 0.008 0.000 2.124 819 Q HA -0.262 4.080 4.340 0.003 0.000 0.202 819 Q C 2.274 178.293 176.000 0.030 0.000 0.977 819 Q CA 1.620 57.432 55.803 0.015 0.000 0.850 819 Q CB -0.197 28.544 28.738 0.004 0.000 0.901 819 Q HN 0.483 nan 8.270 nan 0.000 0.429 820 M N 0.310 119.929 119.600 0.032 0.000 2.195 820 M HA -0.188 4.293 4.480 0.003 0.000 0.260 820 M C 1.335 177.686 176.300 0.085 0.000 1.066 820 M CA 1.425 56.752 55.300 0.045 0.000 1.089 820 M CB 0.177 32.800 32.600 0.039 0.000 1.377 820 M HN 0.193 nan 8.290 nan 0.000 0.411 821 L N -1.133 120.150 121.223 0.101 0.000 2.585 821 L HA 0.245 4.587 4.340 0.003 0.000 0.226 821 L C 1.220 178.212 176.870 0.204 0.000 1.113 821 L CA 0.334 55.288 54.840 0.191 0.000 0.876 821 L CB -0.118 42.002 42.059 0.100 0.000 1.072 821 L HN 0.591 nan 8.230 nan 0.000 0.468 822 G N 1.058 109.923 108.800 0.109 0.000 2.176 822 G HA2 -0.255 3.707 3.960 0.003 0.000 0.252 822 G HA3 -0.255 3.707 3.960 0.003 0.000 0.252 822 G C 0.543 175.486 174.900 0.073 0.000 1.024 822 G CA 0.404 45.556 45.100 0.086 0.000 0.755 822 G HN 0.369 nan 8.290 nan 0.000 0.507 823 V N -3.434 116.508 119.914 0.046 0.000 3.166 823 V HA 0.489 4.611 4.120 0.003 0.000 0.332 823 V C 0.640 176.730 176.094 -0.007 0.000 1.434 823 V CA 0.336 62.646 62.300 0.017 0.000 1.121 823 V CB 0.874 32.696 31.823 -0.002 0.000 1.062 823 V HN 0.415 nan 8.190 nan 0.000 0.489 824 Q N 2.033 121.830 119.800 -0.004 0.000 2.337 824 Q HA 0.459 4.801 4.340 0.003 0.000 0.270 824 Q C 0.823 176.810 176.000 -0.020 0.000 1.002 824 Q CA 1.846 57.639 55.803 -0.017 0.000 0.888 824 Q CB 0.987 29.717 28.738 -0.013 0.000 1.222 824 Q HN 1.164 nan 8.270 nan 0.000 0.400 825 G N 2.649 111.431 108.800 -0.031 0.000 2.697 825 G HA2 -0.211 3.751 3.960 0.003 0.000 0.240 825 G HA3 -0.211 3.751 3.960 0.003 0.000 0.240 825 G C -0.523 174.354 174.900 -0.038 0.000 1.346 825 G CA -0.217 44.863 45.100 -0.032 0.000 0.887 825 G HN 1.051 nan 8.290 nan 0.000 0.569 826 A N -1.242 121.559 122.820 -0.033 0.000 2.407 826 A HA 0.495 4.817 4.320 0.003 0.000 0.248 826 A C 0.877 178.451 177.584 -0.017 0.000 1.082 826 A CA 0.802 52.816 52.037 -0.038 0.000 0.785 826 A CB 0.641 19.632 19.000 -0.016 0.000 1.020 826 A HN 2.279 nan 8.150 nan 0.000 0.489 827 C N 4.036 123.324 119.300 -0.020 0.000 2.200 827 C HA 0.441 4.902 4.460 0.003 0.000 0.328 827 C C 1.531 176.534 174.990 0.023 0.000 1.148 827 C CA -0.968 58.050 59.018 0.001 0.000 1.624 827 C CB -1.521 26.218 27.740 -0.002 0.000 2.167 827 C HN 0.976 nan 8.230 nan 0.000 0.484 828 K N 2.995 123.413 120.400 0.029 0.000 2.020 828 K HA -0.140 4.181 4.320 0.003 0.000 0.212 828 K C 1.194 177.824 176.600 0.049 0.000 1.050 828 K CA 2.250 58.564 56.287 0.043 0.000 0.929 828 K CB -0.348 32.172 32.500 0.033 0.000 0.714 828 K HN 0.593 nan 8.250 nan 0.000 0.443 829 D N -0.192 120.231 120.400 0.037 0.000 2.149 829 D HA -0.069 4.572 4.640 0.003 0.000 0.201 829 D C -0.055 176.271 176.300 0.044 0.000 0.972 829 D CA 1.049 55.071 54.000 0.037 0.000 0.835 829 D CB -0.210 40.607 40.800 0.028 0.000 0.966 829 D HN 0.221 nan 8.370 nan 0.000 0.476 830 N N 0.133 118.859 118.700 0.042 0.000 2.648 830 N HA 0.210 4.952 4.740 0.003 0.000 0.261 830 N C -2.942 172.592 175.510 0.040 0.000 1.138 830 N CA -1.810 51.267 53.050 0.045 0.000 0.804 830 N CB 1.411 39.918 38.487 0.033 0.000 1.237 830 N HN -0.286 nan 8.380 nan 0.000 0.532 831 P HA 0.171 nan 4.420 nan 0.000 0.260 831 P C 0.775 178.057 177.300 -0.029 0.000 1.185 831 P CA 0.896 64.014 63.100 0.030 0.000 0.763 831 P CB 0.555 32.381 31.700 0.211 0.000 0.776 832 G N 3.169 111.911 108.800 -0.097 0.000 2.232 832 G HA2 -0.278 3.683 3.960 0.003 0.000 0.226 832 G HA3 -0.278 3.683 3.960 0.003 0.000 0.226 832 G C 1.204 176.076 174.900 -0.047 0.000 0.996 832 G CA 0.352 45.401 45.100 -0.086 0.000 0.626 832 G HN 0.500 nan 8.290 nan 0.000 0.509 833 E N 1.110 121.295 120.200 -0.025 0.000 2.153 833 E HA -0.032 4.319 4.350 0.003 0.000 0.194 833 E C 2.248 178.839 176.600 -0.014 0.000 0.988 833 E CA 1.811 58.205 56.400 -0.009 0.000 0.811 833 E CB -0.237 29.468 29.700 0.007 0.000 0.746 833 E HN 0.512 nan 8.360 nan 0.000 0.466 834 N N -0.139 118.545 118.700 -0.026 0.000 2.142 834 N HA -0.071 4.671 4.740 0.003 0.000 0.186 834 N C 1.517 177.000 175.510 -0.045 0.000 1.023 834 N CA 1.476 54.510 53.050 -0.026 0.000 0.852 834 N CB -0.548 37.920 38.487 -0.032 0.000 0.998 834 N HN 0.265 nan 8.380 nan 0.000 0.424 835 A N 1.199 123.983 122.820 -0.061 0.000 1.902 835 A HA -0.086 4.236 4.320 0.003 0.000 0.217 835 A C 2.253 179.804 177.584 -0.055 0.000 1.181 835 A CA 1.141 53.137 52.037 -0.069 0.000 0.623 835 A CB -0.372 18.580 19.000 -0.080 0.000 0.818 835 A HN 0.217 nan 8.150 nan 0.000 0.443 836 R N -1.190 119.285 120.500 -0.042 0.000 2.081 836 R HA -0.158 4.184 4.340 0.003 0.000 0.235 836 R C 2.500 178.776 176.300 -0.040 0.000 1.131 836 R CA 1.611 57.692 56.100 -0.032 0.000 0.960 836 R CB -0.245 30.044 30.300 -0.018 0.000 0.856 836 R HN 0.628 nan 8.270 nan 0.000 0.436 837 Q N 0.904 120.681 119.800 -0.039 0.000 2.084 837 Q HA -0.152 4.190 4.340 0.003 0.000 0.202 837 Q C 1.869 177.792 176.000 -0.128 0.000 0.978 837 Q CA 1.371 57.139 55.803 -0.057 0.000 0.844 837 Q CB -0.261 28.471 28.738 -0.010 0.000 0.898 837 Q HN 0.233 nan 8.270 nan 0.000 0.426 838 L N 0.049 121.209 121.223 -0.105 0.000 2.083 838 L HA 0.011 4.353 4.340 0.003 0.000 0.209 838 L C 2.040 178.851 176.870 -0.098 0.000 1.083 838 L CA 2.159 56.927 54.840 -0.121 0.000 0.752 838 L CB -1.063 40.939 42.059 -0.094 0.000 0.899 838 L HN 0.258 nan 8.230 nan 0.000 0.433 839 A N -0.561 122.219 122.820 -0.066 0.000 1.930 839 A HA -0.183 4.139 4.320 0.003 0.000 0.217 839 A C 2.422 179.975 177.584 -0.052 0.000 1.175 839 A CA 1.546 53.564 52.037 -0.032 0.000 0.627 839 A CB -0.482 18.508 19.000 -0.017 0.000 0.815 839 A HN 0.485 nan 8.150 nan 0.000 0.443 840 R N -0.642 119.810 120.500 -0.080 0.000 2.075 840 R HA -0.021 4.321 4.340 0.003 0.000 0.232 840 R C 1.950 178.166 176.300 -0.140 0.000 1.126 840 R CA 1.531 57.578 56.100 -0.088 0.000 0.963 840 R CB -0.455 29.798 30.300 -0.077 0.000 0.858 840 R HN 0.565 nan 8.270 nan 0.000 0.435 841 I N 0.150 120.577 120.570 -0.240 0.000 2.226 841 I HA -0.256 3.915 4.170 0.003 0.000 0.245 841 I C 2.237 178.261 176.117 -0.155 0.000 1.100 841 I CA 1.038 62.149 61.300 -0.314 0.000 1.374 841 I CB -0.178 37.534 38.000 -0.480 0.000 1.057 841 I HN -0.022 nan 8.210 nan 0.000 0.413 842 V N -0.032 119.826 119.914 -0.093 0.000 2.295 842 V HA -0.358 3.764 4.120 0.003 0.000 0.246 842 V C 2.569 178.637 176.094 -0.043 0.000 1.049 842 V CA 2.042 64.321 62.300 -0.035 0.000 1.024 842 V CB -0.470 31.376 31.823 0.039 0.000 0.648 842 V HN 0.649 nan 8.190 nan 0.000 0.447 843 C N 0.733 120.009 119.300 -0.040 0.000 2.425 843 C HA -0.054 4.408 4.460 0.003 0.000 0.277 843 C C 2.898 177.865 174.990 -0.038 0.000 1.280 843 C CA 0.908 59.906 59.018 -0.033 0.000 1.744 843 C CB -1.538 26.188 27.740 -0.024 0.000 1.989 843 C HN 0.654 nan 8.230 nan 0.000 0.491 844 G N -0.589 108.182 108.800 -0.048 0.000 2.402 844 G HA2 -0.123 3.839 3.960 0.003 0.000 0.216 844 G HA3 -0.123 3.839 3.960 0.003 0.000 0.216 844 G C 1.770 176.652 174.900 -0.031 0.000 1.162 844 G CA 1.501 46.580 45.100 -0.036 0.000 0.777 844 G HN 0.534 nan 8.290 nan 0.000 0.539 845 T N 0.874 115.403 114.554 -0.043 0.000 2.867 845 T HA -0.057 4.294 4.350 0.003 0.000 0.268 845 T C 2.500 177.170 174.700 -0.049 0.000 1.057 845 T CA 0.934 63.013 62.100 -0.035 0.000 1.136 845 T CB -0.109 68.736 68.868 -0.039 0.000 0.874 845 T HN 0.050 nan 8.240 nan 0.000 0.466 846 V N 1.712 121.589 119.914 -0.062 0.000 2.343 846 V HA -0.183 3.939 4.120 0.003 0.000 0.247 846 V C 2.446 178.512 176.094 -0.047 0.000 1.051 846 V CA 1.788 64.039 62.300 -0.082 0.000 1.036 846 V CB -0.554 31.226 31.823 -0.071 0.000 0.654 846 V HN 0.487 nan 8.190 nan 0.000 0.451 847 M N -0.146 119.436 119.600 -0.030 0.000 2.117 847 M HA -0.173 4.309 4.480 0.003 0.000 0.262 847 M C 2.142 178.439 176.300 -0.006 0.000 1.065 847 M CA 2.201 57.489 55.300 -0.020 0.000 1.114 847 M CB -0.282 32.299 32.600 -0.032 0.000 1.361 847 M HN 0.349 nan 8.290 nan 0.000 0.408 848 A N 0.028 122.846 122.820 -0.004 0.000 1.902 848 A HA -0.070 4.252 4.320 0.003 0.000 0.217 848 A C 2.259 179.865 177.584 0.036 0.000 1.181 848 A CA 1.863 53.907 52.037 0.012 0.000 0.623 848 A CB -1.631 17.377 19.000 0.012 0.000 0.818 848 A HN 0.638 nan 8.150 nan 0.000 0.443 849 G N -0.690 108.129 108.800 0.031 0.000 2.408 849 G HA2 -0.152 3.809 3.960 0.003 0.000 0.217 849 G HA3 -0.152 3.809 3.960 0.003 0.000 0.217 849 G C 1.408 176.474 174.900 0.276 0.000 1.150 849 G CA 0.899 46.069 45.100 0.116 0.000 0.776 849 G HN 0.481 nan 8.290 nan 0.000 0.542 850 E N 0.114 120.403 120.200 0.148 0.000 2.051 850 E HA -0.084 4.268 4.350 0.003 0.000 0.192 850 E C 2.506 179.151 176.600 0.074 0.000 0.991 850 E CA 0.517 57.001 56.400 0.139 0.000 0.799 850 E CB -0.471 29.270 29.700 0.069 0.000 0.748 850 E HN 0.343 nan 8.360 nan 0.000 0.449 851 L N 1.087 122.337 121.223 0.044 0.000 2.012 851 L HA -0.176 4.165 4.340 0.003 0.000 0.210 851 L C 2.516 179.398 176.870 0.020 0.000 1.073 851 L CA 1.902 56.754 54.840 0.020 0.000 0.748 851 L CB -0.901 41.163 42.059 0.008 0.000 0.891 851 L HN 0.012 nan 8.230 nan 0.000 0.431 852 S N -1.284 114.437 115.700 0.034 0.000 2.345 852 S HA -0.154 4.317 4.470 0.003 0.000 0.220 852 S C 1.975 176.569 174.600 -0.010 0.000 1.031 852 S CA 1.408 59.620 58.200 0.020 0.000 0.996 852 S CB -0.508 62.713 63.200 0.034 0.000 0.882 852 S HN 0.398 nan 8.310 nan 0.000 0.445 853 L N 1.710 122.914 121.223 -0.031 0.000 2.046 853 L HA 0.023 4.365 4.340 0.003 0.000 0.208 853 L C 2.222 179.039 176.870 -0.089 0.000 1.077 853 L CA 1.873 56.631 54.840 -0.138 0.000 0.747 853 L CB -0.699 41.108 42.059 -0.421 0.000 0.896 853 L HN 0.300 nan 8.230 nan 0.000 0.432 854 M N -0.584 118.989 119.600 -0.044 0.000 2.159 854 M HA -0.125 4.356 4.480 0.003 0.000 0.263 854 M C 2.407 178.694 176.300 -0.022 0.000 1.063 854 M CA 1.722 57.006 55.300 -0.027 0.000 1.110 854 M CB -1.723 30.874 32.600 -0.005 0.000 1.374 854 M HN 0.453 nan 8.290 nan 0.000 0.411 855 A N 0.150 122.960 122.820 -0.017 0.000 1.898 855 A HA 0.037 4.358 4.320 0.003 0.000 0.216 855 A C 2.437 180.010 177.584 -0.019 0.000 1.181 855 A CA 1.979 54.008 52.037 -0.012 0.000 0.620 855 A CB -0.867 18.129 19.000 -0.006 0.000 0.819 855 A HN 0.469 nan 8.150 nan 0.000 0.442 856 A N -0.332 122.471 122.820 -0.028 0.000 1.933 856 A HA -0.020 4.302 4.320 0.003 0.000 0.218 856 A C 2.148 179.712 177.584 -0.034 0.000 1.175 856 A CA 1.476 53.493 52.037 -0.032 0.000 0.628 856 A CB -0.537 18.437 19.000 -0.043 0.000 0.814 856 A HN 0.473 nan 8.150 nan 0.000 0.444 857 L N -1.047 120.151 121.223 -0.041 0.000 2.109 857 L HA -0.117 4.225 4.340 0.003 0.000 0.207 857 L C 3.070 179.925 176.870 -0.024 0.000 1.086 857 L CA 0.870 55.688 54.840 -0.037 0.000 0.760 857 L CB -0.494 41.539 42.059 -0.044 0.000 0.910 857 L HN 0.425 nan 8.230 nan 0.000 0.437 858 A N 0.111 122.920 122.820 -0.019 0.000 1.902 858 A HA -0.137 4.185 4.320 0.003 0.000 0.217 858 A C 2.490 180.068 177.584 -0.010 0.000 1.181 858 A CA 1.732 53.763 52.037 -0.011 0.000 0.623 858 A CB -0.620 18.376 19.000 -0.007 0.000 0.818 858 A HN 0.382 nan 8.150 nan 0.000 0.443 859 A N -1.546 121.267 122.820 -0.012 0.000 1.929 859 A HA 0.433 4.754 4.320 0.003 0.000 0.216 859 A C 1.659 179.236 177.584 -0.011 0.000 1.176 859 A CA 1.679 53.710 52.037 -0.010 0.000 0.628 859 A CB -1.025 17.970 19.000 -0.009 0.000 0.816 859 A HN 2.192 nan 8.150 nan 0.000 0.444 860 G N 0.000 108.791 108.800 -0.015 0.000 5.446 860 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 860 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 860 G CA 0.000 45.091 45.100 -0.016 0.000 0.502 860 G HN 0.000 nan 8.290 nan 0.000 0.925