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 1fgi_1_A DATA FIRST_RESID 464 DATA SEQUENCE ELPEDPRWEL PRDRLVLGKP LGEGAFGQVV LAEAIGLXXX XPNRVTKVAV DATA SEQUENCE KMLKSDATEK DLSDLISEME MMKMIGKHKN IINLLGACTQ DGPLYVIVEY DATA SEQUENCE ASKGNLREYL QARRPPXXXX XXXXXXXXEE QLSSKDLVSC AYQVARGMEY DATA SEQUENCE LASKKCIHRD LAARNVLVTE DNVMKIADFG LARDIHHIDY YKKTTNGRLP DATA SEQUENCE VKWMAPEALF DRIYTHQSDV WSFGVLLWEI FTLGGSPYPG VPVEELFKLL DATA SEQUENCE KEGHRMDKPS NCTNELYMMM RDCWHAVPSQ RPTFKQLVED LDRIVALTS 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 464 E HA 0.000 nan 4.350 nan 0.000 0.291 464 E C 0.000 176.594 176.600 -0.010 0.000 1.382 464 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 464 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 465 L N 3.208 124.423 121.223 -0.013 0.000 2.349 465 L HA 0.513 4.865 4.340 0.019 0.000 0.275 465 L C -1.947 174.922 176.870 -0.001 0.000 1.115 465 L CA -1.421 53.414 54.840 -0.009 0.000 0.820 465 L CB 1.064 43.114 42.059 -0.014 0.000 1.135 465 L HN 0.409 nan 8.230 nan 0.000 0.445 466 P HA 0.124 nan 4.420 nan 0.000 0.275 466 P C -0.871 176.442 177.300 0.021 0.000 1.228 466 P CA -0.555 62.553 63.100 0.012 0.000 0.786 466 P CB 0.675 32.383 31.700 0.014 0.000 0.927 467 E N 1.011 121.225 120.200 0.023 0.000 2.373 467 E HA 0.161 4.522 4.350 0.019 0.000 0.267 467 E C -0.322 176.309 176.600 0.051 0.000 1.032 467 E CA 0.059 56.479 56.400 0.033 0.000 0.889 467 E CB 0.413 30.128 29.700 0.025 0.000 0.984 467 E HN 0.383 nan 8.360 nan 0.000 0.425 468 D N 3.165 123.610 120.400 0.075 0.000 2.346 468 D HA 0.201 4.852 4.640 0.019 0.000 0.255 468 D C -2.175 174.187 176.300 0.103 0.000 1.276 468 D CA -2.264 51.803 54.000 0.112 0.000 0.941 468 D CB 1.324 42.236 40.800 0.186 0.000 1.199 468 D HN 0.033 nan 8.370 nan 0.000 0.537 469 P HA -0.088 nan 4.420 nan 0.000 0.220 469 P C 1.124 178.400 177.300 -0.039 0.000 1.144 469 P CA 0.854 63.960 63.100 0.010 0.000 0.800 469 P CB 0.295 31.992 31.700 -0.005 0.000 0.772 470 R N -2.796 117.667 120.500 -0.061 0.000 2.237 470 R HA -0.077 4.275 4.340 0.019 0.000 0.219 470 R C 1.185 177.124 176.300 -0.601 0.000 1.080 470 R CA 1.264 57.179 56.100 -0.308 0.000 0.995 470 R CB -0.315 29.808 30.300 -0.295 0.000 0.875 470 R HN 0.381 nan 8.270 nan 0.000 0.462 471 W N -0.672 120.635 121.300 0.012 0.000 2.701 471 W HA 0.196 4.867 4.660 0.018 0.000 0.254 471 W C 0.159 176.687 176.519 0.015 0.000 1.017 471 W CA -0.712 56.641 57.345 0.014 0.000 1.326 471 W CB 0.387 29.857 29.460 0.016 0.000 0.881 471 W HN -0.163 nan 8.180 nan 0.000 0.647 472 E N 2.014 122.335 120.200 0.201 0.000 2.442 472 E HA 0.245 4.606 4.350 0.019 0.000 0.262 472 E C -0.827 175.828 176.600 0.091 0.000 1.004 472 E CA 0.321 56.799 56.400 0.130 0.000 0.928 472 E CB 0.499 30.249 29.700 0.084 0.000 0.937 472 E HN -0.005 nan 8.360 nan 0.000 0.446 473 L N 5.535 126.810 121.223 0.087 0.000 2.401 473 L HA 0.589 4.941 4.340 0.019 0.000 0.266 473 L C -2.602 174.302 176.870 0.057 0.000 0.991 473 L CA -2.154 52.727 54.840 0.067 0.000 0.818 473 L CB 2.027 44.134 42.059 0.080 0.000 1.321 473 L HN 0.478 nan 8.230 nan 0.000 0.413 474 P HA 0.262 nan 4.420 nan 0.000 0.268 474 P C -0.011 177.318 177.300 0.049 0.000 1.205 474 P CA -0.077 63.044 63.100 0.035 0.000 0.771 474 P CB 0.615 32.330 31.700 0.024 0.000 0.858 475 R N 2.053 122.583 120.500 0.050 0.000 2.105 475 R HA -0.163 4.188 4.340 0.019 0.000 0.239 475 R C 1.277 177.617 176.300 0.068 0.000 1.135 475 R CA 1.874 58.019 56.100 0.076 0.000 0.967 475 R CB -0.541 29.794 30.300 0.059 0.000 0.861 475 R HN 0.644 nan 8.270 nan 0.000 0.442 476 D N -0.029 120.397 120.400 0.043 0.000 2.378 476 D HA -0.139 4.512 4.640 0.019 0.000 0.222 476 D C 1.167 177.483 176.300 0.027 0.000 0.980 476 D CA 0.721 54.740 54.000 0.032 0.000 0.907 476 D CB -0.055 40.758 40.800 0.022 0.000 0.899 476 D HN 0.034 nan 8.370 nan 0.000 0.527 477 R N -0.543 119.976 120.500 0.032 0.000 2.300 477 R HA 0.234 4.585 4.340 0.019 0.000 0.199 477 R C 0.055 176.367 176.300 0.020 0.000 0.920 477 R CA -0.281 55.833 56.100 0.023 0.000 1.046 477 R CB -0.021 30.294 30.300 0.025 0.000 0.984 477 R HN 0.218 nan 8.270 nan 0.000 0.493 478 L N 1.372 122.613 121.223 0.030 0.000 2.301 478 L HA 0.286 4.638 4.340 0.019 0.000 0.278 478 L C -0.703 176.162 176.870 -0.008 0.000 1.022 478 L CA -0.630 54.216 54.840 0.011 0.000 0.854 478 L CB 1.774 43.853 42.059 0.034 0.000 1.226 478 L HN -0.266 nan 8.230 nan 0.000 0.429 479 V N 6.600 126.498 119.914 -0.028 0.000 2.338 479 V HA 0.175 4.306 4.120 0.019 0.000 0.255 479 V C 0.635 176.689 176.094 -0.066 0.000 1.082 479 V CA -0.453 61.826 62.300 -0.035 0.000 0.951 479 V CB 0.195 31.999 31.823 -0.032 0.000 1.102 479 V HN 0.533 nan 8.190 nan 0.000 0.489 480 L N 4.661 125.838 121.223 -0.077 0.000 2.499 480 L HA 0.338 4.689 4.340 0.019 0.000 0.273 480 L C 1.159 177.974 176.870 -0.091 0.000 1.195 480 L CA 0.624 55.394 54.840 -0.117 0.000 0.882 480 L CB 0.185 42.157 42.059 -0.146 0.000 1.133 480 L HN 0.714 nan 8.230 nan 0.000 0.483 481 G N 2.952 111.688 108.800 -0.106 0.000 3.119 481 G HA2 0.258 4.229 3.960 0.019 0.000 0.206 481 G HA3 0.258 4.229 3.960 0.019 0.000 0.206 481 G C -0.912 173.945 174.900 -0.071 0.000 1.313 481 G CA -0.648 44.401 45.100 -0.085 0.000 1.010 481 G HN 0.521 nan 8.290 nan 0.000 0.578 482 K N 0.864 121.231 120.400 -0.056 0.000 2.448 482 K HA 0.138 4.469 4.320 0.019 0.000 0.278 482 K C -2.269 174.315 176.600 -0.026 0.000 1.009 482 K CA -0.777 55.490 56.287 -0.033 0.000 0.995 482 K CB 0.503 32.993 32.500 -0.018 0.000 0.917 482 K HN -0.031 nan 8.250 nan 0.000 0.481 483 P HA -0.003 nan 4.420 nan 0.000 0.265 483 P C -0.898 176.419 177.300 0.028 0.000 1.193 483 P CA 0.263 63.365 63.100 0.004 0.000 0.765 483 P CB 0.439 32.145 31.700 0.010 0.000 0.823 484 L N 3.126 124.377 121.223 0.046 0.000 2.307 484 L HA 0.638 4.990 4.340 0.019 0.000 0.284 484 L C 1.078 178.005 176.870 0.095 0.000 1.023 484 L CA -0.073 54.819 54.840 0.085 0.000 0.810 484 L CB 0.907 43.038 42.059 0.119 0.000 1.231 484 L HN 0.676 nan 8.230 nan 0.000 0.423 485 G N 1.938 110.796 108.800 0.097 0.000 2.750 485 G HA2 -0.167 3.804 3.960 0.019 0.000 0.228 485 G HA3 -0.167 3.804 3.960 0.019 0.000 0.228 485 G C 0.142 175.080 174.900 0.065 0.000 1.367 485 G CA 0.147 45.305 45.100 0.097 0.000 0.871 485 G HN 0.853 nan 8.290 nan 0.000 0.560 486 E N -0.687 119.542 120.200 0.049 0.000 2.501 486 E HA 0.557 4.918 4.350 0.019 0.000 0.200 486 E C 2.155 178.765 176.600 0.017 0.000 1.016 486 E CA 1.301 57.718 56.400 0.028 0.000 0.921 486 E CB 0.042 29.753 29.700 0.018 0.000 1.034 486 E HN 2.736 nan 8.360 nan 0.000 0.468 487 G N -1.301 107.515 108.800 0.026 0.000 2.154 487 G HA2 0.026 3.997 3.960 0.019 0.000 0.186 487 G HA3 0.026 3.997 3.960 0.019 0.000 0.186 487 G C 1.446 176.328 174.900 -0.030 0.000 1.000 487 G CA 0.742 45.850 45.100 0.014 0.000 0.664 487 G HN 1.322 nan 8.290 nan 0.000 0.513 488 A N 0.153 122.915 122.820 -0.098 0.000 1.858 488 A HA 0.340 4.671 4.320 0.019 0.000 0.216 488 A C 1.496 178.889 177.584 -0.318 0.000 1.190 488 A CA 1.870 53.736 52.037 -0.285 0.000 0.617 488 A CB -0.413 18.278 19.000 -0.514 0.000 0.827 488 A HN 0.768 nan 8.150 nan 0.000 0.443 489 F N 0.498 120.441 119.950 -0.012 0.000 2.757 489 F HA 0.444 4.982 4.527 0.018 0.000 0.292 489 F C 1.569 177.356 175.800 -0.022 0.000 1.204 489 F CA 0.300 58.287 58.000 -0.023 0.000 1.417 489 F CB -0.724 38.262 39.000 -0.023 0.000 1.001 489 F HN 0.528 nan 8.300 nan 0.000 0.508 490 G N 0.620 109.474 108.800 0.089 0.000 2.593 490 G HA2 -0.309 3.662 3.960 0.019 0.000 0.237 490 G HA3 -0.309 3.662 3.960 0.019 0.000 0.237 490 G C -0.352 174.588 174.900 0.066 0.000 1.312 490 G CA -0.713 44.423 45.100 0.060 0.000 0.896 490 G HN 0.345 nan 8.290 nan 0.000 0.574 491 Q N 0.002 119.831 119.800 0.049 0.000 2.423 491 Q HA 0.522 4.873 4.340 0.019 0.000 0.235 491 Q C -0.287 175.733 176.000 0.033 0.000 1.100 491 Q CA -0.494 55.333 55.803 0.039 0.000 0.908 491 Q CB 0.496 29.253 28.738 0.032 0.000 1.312 491 Q HN 0.582 nan 8.270 nan 0.000 0.497 492 V N 4.182 124.121 119.914 0.040 0.000 2.628 492 V HA 0.621 4.752 4.120 0.019 0.000 0.306 492 V C -0.212 175.882 176.094 0.001 0.000 1.045 492 V CA -0.748 61.564 62.300 0.020 0.000 0.905 492 V CB 1.761 33.613 31.823 0.047 0.000 0.997 492 V HN 0.579 nan 8.190 nan 0.000 0.436 493 V N 2.313 122.202 119.914 -0.041 0.000 3.007 493 V HA 0.745 4.877 4.120 0.019 0.000 0.311 493 V C -0.860 175.178 176.094 -0.094 0.000 1.120 493 V CA -1.026 61.237 62.300 -0.061 0.000 0.980 493 V CB 1.881 33.646 31.823 -0.096 0.000 1.033 493 V HN 0.690 nan 8.190 nan 0.000 0.429 494 L N 3.004 124.160 121.223 -0.112 0.000 2.436 494 L HA 0.928 5.279 4.340 0.019 0.000 0.265 494 L C 0.256 177.003 176.870 -0.205 0.000 1.168 494 L CA 1.038 55.745 54.840 -0.222 0.000 0.815 494 L CB 0.829 42.725 42.059 -0.271 0.000 1.109 494 L HN 1.483 nan 8.230 nan 0.000 0.462 495 A N 3.394 126.073 122.820 -0.235 0.000 2.599 495 A HA 0.702 5.033 4.320 0.019 0.000 0.290 495 A C -1.416 176.075 177.584 -0.157 0.000 1.101 495 A CA -0.699 51.236 52.037 -0.171 0.000 0.674 495 A CB 0.948 19.854 19.000 -0.157 0.000 1.277 495 A HN 0.675 nan 8.150 nan 0.000 0.419 496 E N 0.227 120.363 120.200 -0.106 0.000 2.191 496 E HA 0.559 4.920 4.350 0.019 0.000 0.263 496 E C -0.554 176.017 176.600 -0.048 0.000 0.881 496 E CA -0.619 55.734 56.400 -0.078 0.000 0.757 496 E CB 2.042 31.703 29.700 -0.064 0.000 1.147 496 E HN 0.875 nan 8.360 nan 0.000 0.414 497 A N 4.735 127.535 122.820 -0.034 0.000 2.252 497 A HA 0.424 4.755 4.320 0.019 0.000 0.309 497 A C -0.163 177.417 177.584 -0.005 0.000 1.285 497 A CA -0.531 51.499 52.037 -0.011 0.000 0.900 497 A CB 0.070 19.070 19.000 0.001 0.000 1.157 497 A HN 0.652 nan 8.150 nan 0.000 0.536 498 I N 3.420 123.989 120.570 -0.002 0.000 2.352 498 I HA 0.469 4.650 4.170 0.019 0.000 0.290 498 I C 1.258 177.377 176.117 0.004 0.000 1.036 498 I CA 1.043 62.343 61.300 -0.000 0.000 1.336 498 I CB 0.525 38.525 38.000 -0.000 0.000 1.407 498 I HN 1.029 nan 8.210 nan 0.000 0.497 499 G N 5.533 114.334 108.800 0.003 0.000 3.138 499 G HA2 -0.186 3.785 3.960 0.019 0.000 0.247 499 G HA3 -0.186 3.785 3.960 0.019 0.000 0.247 499 G C 0.064 174.967 174.900 0.004 0.000 1.642 499 G CA -0.260 44.842 45.100 0.003 0.000 1.087 499 G HN 0.627 nan 8.290 nan 0.000 0.558 506 N N 0.796 119.494 118.700 -0.002 0.000 2.251 506 N HA 0.133 4.885 4.740 0.019 0.000 0.217 506 N C 0.093 175.602 175.510 -0.002 0.000 1.124 506 N CA 0.139 53.188 53.050 -0.002 0.000 0.843 506 N CB 0.928 39.414 38.487 -0.002 0.000 1.024 506 N HN 0.223 nan 8.380 nan 0.000 0.501 507 R N 0.819 121.318 120.500 -0.002 0.000 2.562 507 R HA 0.389 4.741 4.340 0.019 0.000 0.298 507 R C -0.423 175.875 176.300 -0.003 0.000 0.961 507 R CA -0.704 55.395 56.100 -0.002 0.000 0.881 507 R CB 2.339 32.639 30.300 -0.001 0.000 1.159 507 R HN -0.089 nan 8.270 nan 0.000 0.450 508 V N -0.303 119.609 119.914 -0.005 0.000 2.472 508 V HA 0.653 4.785 4.120 0.019 0.000 0.290 508 V C -0.161 175.928 176.094 -0.008 0.000 1.037 508 V CA -0.333 61.961 62.300 -0.009 0.000 0.908 508 V CB 1.821 33.634 31.823 -0.016 0.000 0.985 508 V HN 0.638 nan 8.190 nan 0.000 0.454 509 T N 4.911 119.459 114.554 -0.010 0.000 2.786 509 T HA 0.416 4.778 4.350 0.019 0.000 0.283 509 T C -0.239 174.445 174.700 -0.028 0.000 0.992 509 T CA -0.573 61.524 62.100 -0.005 0.000 0.954 509 T CB 1.096 69.969 68.868 0.008 0.000 0.934 509 T HN 0.800 nan 8.240 nan 0.000 0.440 510 K N 2.744 123.122 120.400 -0.036 0.000 2.379 510 K HA 0.472 4.803 4.320 0.019 0.000 0.284 510 K C 0.110 176.650 176.600 -0.100 0.000 1.044 510 K CA -0.370 55.840 56.287 -0.128 0.000 0.974 510 K CB 0.564 32.955 32.500 -0.181 0.000 0.962 510 K HN 0.497 nan 8.250 nan 0.000 0.474 511 V N -0.974 118.844 119.914 -0.161 0.000 3.160 511 V HA 0.845 4.976 4.120 0.019 0.000 0.310 511 V C -0.929 175.094 176.094 -0.120 0.000 1.181 511 V CA -1.252 61.009 62.300 -0.065 0.000 1.047 511 V CB 1.828 33.635 31.823 -0.028 0.000 1.068 511 V HN 0.720 nan 8.190 nan 0.000 0.441 512 A N 1.205 124.020 122.820 -0.009 0.000 2.317 512 A HA 0.878 5.209 4.320 0.019 0.000 0.327 512 A C -0.688 176.867 177.584 -0.047 0.000 1.178 512 A CA -0.688 51.341 52.037 -0.012 0.000 0.817 512 A CB 1.493 20.535 19.000 0.070 0.000 1.189 512 A HN 1.398 nan 8.150 nan 0.000 0.489 513 V N 3.155 123.020 119.914 -0.082 0.000 2.444 513 V HA 0.305 4.436 4.120 0.019 0.000 0.294 513 V C -0.131 175.916 176.094 -0.080 0.000 1.022 513 V CA -0.650 61.588 62.300 -0.103 0.000 0.850 513 V CB 1.557 33.251 31.823 -0.216 0.000 0.992 513 V HN 0.903 nan 8.190 nan 0.000 0.426 514 K N 6.634 127.011 120.400 -0.037 0.000 2.201 514 K HA 0.788 5.120 4.320 0.019 0.000 0.278 514 K C -0.360 176.266 176.600 0.044 0.000 1.027 514 K CA -0.260 56.023 56.287 -0.006 0.000 0.909 514 K CB 1.378 33.868 32.500 -0.017 0.000 1.062 514 K HN 0.813 nan 8.250 nan 0.000 0.465 515 M N 0.950 120.586 119.600 0.059 0.000 2.683 515 M HA 0.458 4.949 4.480 0.019 0.000 0.274 515 M C -1.511 174.839 176.300 0.083 0.000 1.272 515 M CA -1.113 54.266 55.300 0.132 0.000 0.833 515 M CB 1.146 33.875 32.600 0.215 0.000 1.708 515 M HN 0.284 nan 8.290 nan 0.000 0.463 516 L N 1.240 122.514 121.223 0.084 0.000 2.454 516 L HA 0.554 4.905 4.340 0.019 0.000 0.256 516 L C 0.009 176.911 176.870 0.052 0.000 1.136 516 L CA -0.827 54.043 54.840 0.050 0.000 0.804 516 L CB 1.023 43.101 42.059 0.033 0.000 1.181 516 L HN 0.703 nan 8.230 nan 0.000 0.469 517 K N -0.146 120.275 120.400 0.035 0.000 2.109 517 K HA 0.427 4.759 4.320 0.019 0.000 0.243 517 K C 1.075 177.691 176.600 0.026 0.000 1.006 517 K CA 0.194 56.500 56.287 0.031 0.000 0.917 517 K CB 0.774 33.288 32.500 0.023 0.000 1.081 517 K HN 0.724 nan 8.250 nan 0.000 0.468 518 S N 1.234 116.948 115.700 0.024 0.000 2.365 518 S HA -0.221 4.260 4.470 0.019 0.000 0.225 518 S C 1.748 176.356 174.600 0.013 0.000 1.039 518 S CA 2.322 60.533 58.200 0.019 0.000 1.033 518 S CB -1.172 62.038 63.200 0.017 0.000 0.887 518 S HN 0.788 nan 8.310 nan 0.000 0.447 519 D N 0.702 121.109 120.400 0.012 0.000 2.352 519 D HA 0.665 5.317 4.640 0.019 0.000 0.236 519 D C 0.570 176.874 176.300 0.007 0.000 1.148 519 D CA 0.410 54.415 54.000 0.008 0.000 0.844 519 D CB -0.798 40.006 40.800 0.007 0.000 0.933 519 D HN 0.894 nan 8.370 nan 0.000 0.507 520 A N 0.676 123.502 122.820 0.009 0.000 2.445 520 A HA 0.549 4.880 4.320 0.019 0.000 0.242 520 A C 1.231 178.817 177.584 0.004 0.000 1.075 520 A CA 0.504 52.545 52.037 0.008 0.000 0.777 520 A CB 0.182 19.188 19.000 0.011 0.000 1.013 520 A HN 0.596 nan 8.150 nan 0.000 0.493 521 T N -1.622 112.934 114.554 0.003 0.000 2.912 521 T HA 0.594 4.956 4.350 0.019 0.000 0.280 521 T C 1.192 175.892 174.700 0.000 0.000 0.989 521 T CA 0.341 62.442 62.100 0.002 0.000 0.995 521 T CB 1.181 70.050 68.868 0.002 0.000 1.077 521 T HN 0.971 nan 8.240 nan 0.000 0.531 522 E N 0.359 120.559 120.200 -0.001 0.000 2.204 522 E HA -0.127 4.234 4.350 0.019 0.000 0.195 522 E C 1.933 178.532 176.600 -0.001 0.000 0.990 522 E CA 1.818 58.217 56.400 -0.002 0.000 0.821 522 E CB -0.760 28.938 29.700 -0.002 0.000 0.750 522 E HN 0.763 nan 8.360 nan 0.000 0.477 523 K N 1.243 121.644 120.400 0.002 0.000 2.057 523 K HA -0.131 4.201 4.320 0.019 0.000 0.207 523 K C 1.731 178.332 176.600 0.001 0.000 1.049 523 K CA 1.713 58.003 56.287 0.004 0.000 0.931 523 K CB -0.278 32.228 32.500 0.010 0.000 0.714 523 K HN 0.377 nan 8.250 nan 0.000 0.440 524 D N 0.206 120.607 120.400 0.001 0.000 2.144 524 D HA -0.159 4.492 4.640 0.019 0.000 0.199 524 D C 1.805 178.103 176.300 -0.004 0.000 0.984 524 D CA 1.039 55.039 54.000 0.000 0.000 0.834 524 D CB -0.217 40.585 40.800 0.004 0.000 0.955 524 D HN 0.185 nan 8.370 nan 0.000 0.465 525 L N 0.965 122.185 121.223 -0.005 0.000 2.017 525 L HA -0.130 4.221 4.340 0.019 0.000 0.208 525 L C 2.158 179.019 176.870 -0.014 0.000 1.073 525 L CA 1.594 56.428 54.840 -0.009 0.000 0.745 525 L CB -0.708 41.345 42.059 -0.011 0.000 0.894 525 L HN -0.148 nan 8.230 nan 0.000 0.432 526 S N -0.004 115.688 115.700 -0.012 0.000 2.351 526 S HA -0.213 4.269 4.470 0.019 0.000 0.220 526 S C 1.619 176.206 174.600 -0.022 0.000 1.035 526 S CA 1.510 59.701 58.200 -0.015 0.000 1.031 526 S CB -0.686 62.508 63.200 -0.010 0.000 0.928 526 S HN 0.532 nan 8.310 nan 0.000 0.433 527 D N 1.178 121.566 120.400 -0.020 0.000 2.116 527 D HA -0.091 4.561 4.640 0.019 0.000 0.193 527 D C 1.880 178.156 176.300 -0.040 0.000 0.998 527 D CA 0.647 54.630 54.000 -0.029 0.000 0.836 527 D CB -0.551 40.236 40.800 -0.022 0.000 0.951 527 D HN 0.179 nan 8.370 nan 0.000 0.449 528 L N 0.733 121.937 121.223 -0.033 0.000 2.083 528 L HA -0.097 4.255 4.340 0.019 0.000 0.209 528 L C 2.085 178.924 176.870 -0.052 0.000 1.083 528 L CA 1.309 56.126 54.840 -0.040 0.000 0.752 528 L CB -0.454 41.593 42.059 -0.021 0.000 0.899 528 L HN 0.045 nan 8.230 nan 0.000 0.433 529 I N -1.375 119.170 120.570 -0.043 0.000 2.252 529 I HA -0.274 3.907 4.170 0.019 0.000 0.245 529 I C 2.333 178.414 176.117 -0.060 0.000 1.102 529 I CA 1.235 62.506 61.300 -0.048 0.000 1.385 529 I CB -0.468 37.511 38.000 -0.034 0.000 1.064 529 I HN 0.194 nan 8.210 nan 0.000 0.414 530 S N 0.234 115.902 115.700 -0.054 0.000 2.370 530 S HA -0.264 4.217 4.470 0.019 0.000 0.226 530 S C 1.939 176.491 174.600 -0.080 0.000 1.033 530 S CA 1.591 59.757 58.200 -0.057 0.000 1.011 530 S CB -0.351 62.819 63.200 -0.049 0.000 0.852 530 S HN 0.481 nan 8.310 nan 0.000 0.457 531 E N 0.761 120.904 120.200 -0.096 0.000 2.110 531 E HA -0.159 4.202 4.350 0.019 0.000 0.193 531 E C 2.057 178.560 176.600 -0.160 0.000 0.988 531 E CA 0.934 57.251 56.400 -0.138 0.000 0.804 531 E CB -0.153 29.458 29.700 -0.149 0.000 0.745 531 E HN 0.515 nan 8.360 nan 0.000 0.458 532 M N 0.472 119.985 119.600 -0.146 0.000 2.077 532 M HA -0.161 4.331 4.480 0.019 0.000 0.261 532 M C 1.813 177.994 176.300 -0.198 0.000 1.070 532 M CA 1.490 56.678 55.300 -0.187 0.000 1.125 532 M CB 0.053 32.556 32.600 -0.161 0.000 1.339 532 M HN -0.026 nan 8.290 nan 0.000 0.409 533 E N 0.332 120.451 120.200 -0.135 0.000 2.118 533 E HA -0.259 4.102 4.350 0.019 0.000 0.195 533 E C 1.824 178.376 176.600 -0.080 0.000 0.992 533 E CA 1.643 57.981 56.400 -0.102 0.000 0.804 533 E CB -0.648 29.018 29.700 -0.057 0.000 0.741 533 E HN 0.569 nan 8.360 nan 0.000 0.458 534 M N 0.075 119.631 119.600 -0.074 0.000 2.086 534 M HA -0.107 4.384 4.480 0.019 0.000 0.261 534 M C 2.126 178.426 176.300 0.001 0.000 1.067 534 M CA 1.505 56.786 55.300 -0.032 0.000 1.116 534 M CB -0.178 32.394 32.600 -0.048 0.000 1.348 534 M HN 0.002 nan 8.290 nan 0.000 0.407 535 M N -0.605 118.959 119.600 -0.061 0.000 2.229 535 M HA -0.196 4.295 4.480 0.019 0.000 0.264 535 M C 1.960 178.220 176.300 -0.067 0.000 1.063 535 M CA 1.538 56.829 55.300 -0.014 0.000 1.114 535 M CB -0.477 32.040 32.600 -0.138 0.000 1.387 535 M HN 0.242 nan 8.290 nan 0.000 0.420 536 K N -0.061 120.231 120.400 -0.180 0.000 2.025 536 K HA -0.073 4.259 4.320 0.019 0.000 0.207 536 K C 2.033 178.667 176.600 0.056 0.000 1.049 536 K CA 1.109 57.310 56.287 -0.144 0.000 0.933 536 K CB -0.084 32.306 32.500 -0.183 0.000 0.714 536 K HN 0.247 nan 8.250 nan 0.000 0.438 537 M N 0.692 120.316 119.600 0.040 0.000 2.132 537 M HA -0.094 4.398 4.480 0.019 0.000 0.263 537 M C 2.250 178.598 176.300 0.080 0.000 1.065 537 M CA 1.507 56.846 55.300 0.064 0.000 1.122 537 M CB -0.684 31.938 32.600 0.038 0.000 1.365 537 M HN 0.146 nan 8.290 nan 0.000 0.411 538 I N -0.191 120.435 120.570 0.094 0.000 2.361 538 I HA -0.125 4.057 4.170 0.019 0.000 0.251 538 I C 1.235 177.465 176.117 0.189 0.000 1.133 538 I CA 0.759 62.125 61.300 0.110 0.000 1.413 538 I CB -0.841 37.249 38.000 0.150 0.000 1.073 538 I HN 0.462 nan 8.210 nan 0.000 0.424 539 G N 1.365 110.292 108.800 0.212 0.000 2.781 539 G HA2 -0.216 3.755 3.960 0.019 0.000 0.683 539 G HA3 -0.216 3.755 3.960 0.019 0.000 0.683 539 G C -0.448 174.594 174.900 0.235 0.000 1.390 539 G CA -0.753 44.501 45.100 0.256 0.000 0.850 539 G HN 0.253 nan 8.290 nan 0.000 0.557 540 K N 0.561 121.045 120.400 0.140 0.000 2.154 540 K HA 0.556 4.887 4.320 0.019 0.000 0.264 540 K C 0.092 176.536 176.600 -0.261 0.000 1.008 540 K CA -0.477 55.806 56.287 -0.008 0.000 0.937 540 K CB 1.156 33.666 32.500 0.017 0.000 1.002 540 K HN 0.722 nan 8.250 nan 0.000 0.469 541 H N 1.344 120.155 119.070 -0.432 0.000 3.123 541 H HA 0.021 4.589 4.556 0.019 0.000 0.346 541 H C -0.055 175.079 175.328 -0.324 0.000 1.138 541 H CA -0.366 55.329 56.048 -0.589 0.000 1.273 541 H CB 1.692 30.773 29.762 -1.134 0.000 1.926 541 H HN 0.647 nan 8.280 nan 0.000 0.524 542 K N 2.869 122.788 120.400 -0.801 0.000 2.113 542 K HA -0.136 4.196 4.320 0.019 0.000 0.208 542 K C 0.143 176.593 176.600 -0.251 0.000 1.047 542 K CA 2.001 58.017 56.287 -0.452 0.000 0.928 542 K CB 0.082 32.313 32.500 -0.448 0.000 0.716 542 K HN 0.499 nan 8.250 nan 0.000 0.446 543 N N 0.679 119.306 118.700 -0.121 0.000 2.378 543 N HA 0.186 4.938 4.740 0.019 0.000 0.243 543 N C -0.716 174.806 175.510 0.020 0.000 1.137 543 N CA -0.162 52.904 53.050 0.025 0.000 0.862 543 N CB 0.328 38.842 38.487 0.044 0.000 1.116 543 N HN 0.267 nan 8.380 nan 0.000 0.499 544 I N -4.044 116.521 120.570 -0.008 0.000 2.894 544 I HA 0.491 4.673 4.170 0.019 0.000 0.302 544 I C -0.894 175.273 176.117 0.083 0.000 1.188 544 I CA -1.178 60.112 61.300 -0.017 0.000 1.014 544 I CB 1.630 39.462 38.000 -0.282 0.000 1.242 544 I HN -0.265 nan 8.210 nan 0.000 0.430 545 I N 4.214 124.926 120.570 0.237 0.000 2.505 545 I HA 0.150 4.331 4.170 0.019 0.000 0.287 545 I C 0.003 176.246 176.117 0.209 0.000 1.104 545 I CA 0.343 61.733 61.300 0.149 0.000 1.387 545 I CB -0.357 37.674 38.000 0.052 0.000 1.404 545 I HN 0.634 nan 8.210 nan 0.000 0.528 546 N N 5.843 124.607 118.700 0.107 0.000 2.487 546 N HA 0.290 5.041 4.740 0.019 0.000 0.292 546 N C -0.421 175.128 175.510 0.065 0.000 1.108 546 N CA -0.707 52.409 53.050 0.109 0.000 0.956 546 N CB 2.423 40.958 38.487 0.081 0.000 1.176 546 N HN 0.361 nan 8.380 nan 0.000 0.484 547 L N 1.886 123.127 121.223 0.030 0.000 2.380 547 L HA 0.206 4.558 4.340 0.019 0.000 0.273 547 L C 0.610 177.548 176.870 0.114 0.000 1.138 547 L CA 0.290 55.091 54.840 -0.066 0.000 0.832 547 L CB 0.377 42.226 42.059 -0.350 0.000 1.124 547 L HN 0.556 nan 8.230 nan 0.000 0.454 548 L N 4.145 125.461 121.223 0.155 0.000 2.577 548 L HA 0.560 4.911 4.340 0.019 0.000 0.225 548 L C 0.939 178.050 176.870 0.401 0.000 1.053 548 L CA 0.370 55.375 54.840 0.275 0.000 0.866 548 L CB 0.045 42.191 42.059 0.144 0.000 1.132 548 L HN 0.828 nan 8.230 nan 0.000 0.486 549 G N -0.376 108.611 108.800 0.311 0.000 2.341 549 G HA2 0.644 4.616 3.960 0.019 0.000 0.299 549 G HA3 0.644 4.616 3.960 0.019 0.000 0.299 549 G C -2.188 172.827 174.900 0.192 0.000 1.274 549 G CA 0.137 45.453 45.100 0.360 0.000 0.853 549 G HN 0.131 nan 8.290 nan 0.000 0.493 550 A N -1.781 121.150 122.820 0.186 0.000 2.594 550 A HA 0.607 4.938 4.320 0.019 0.000 0.296 550 A C -1.189 176.466 177.584 0.117 0.000 1.061 550 A CA -0.208 51.904 52.037 0.125 0.000 0.689 550 A CB 1.020 20.068 19.000 0.079 0.000 1.280 550 A HN 1.667 nan 8.150 nan 0.000 0.406 551 C N 2.363 121.727 119.300 0.107 0.000 2.294 551 C HA 0.598 5.069 4.460 0.019 0.000 0.319 551 C C 1.574 176.547 174.990 -0.029 0.000 1.164 551 C CA 0.319 59.370 59.018 0.055 0.000 1.497 551 C CB -0.437 27.361 27.740 0.098 0.000 2.061 551 C HN 0.997 nan 8.230 nan 0.000 0.438 552 T N -1.473 113.070 114.554 -0.018 0.000 2.971 552 T HA 0.119 4.480 4.350 0.019 0.000 0.252 552 T C 0.426 175.097 174.700 -0.048 0.000 1.022 552 T CA 0.236 62.313 62.100 -0.039 0.000 0.980 552 T CB 0.208 69.073 68.868 -0.005 0.000 1.044 552 T HN 0.540 nan 8.240 nan 0.000 0.501 553 Q N 1.806 121.585 119.800 -0.036 0.000 2.222 553 Q HA 0.279 4.631 4.340 0.019 0.000 0.252 553 Q C -0.412 175.559 176.000 -0.048 0.000 0.926 553 Q CA -0.192 55.591 55.803 -0.032 0.000 0.899 553 Q CB 0.854 29.585 28.738 -0.012 0.000 1.250 553 Q HN 0.411 nan 8.270 nan 0.000 0.441 554 D N 1.195 121.569 120.400 -0.043 0.000 2.740 554 D HA -0.191 4.460 4.640 0.019 0.000 0.231 554 D C 0.250 176.510 176.300 -0.068 0.000 1.194 554 D CA 1.435 55.409 54.000 -0.044 0.000 0.673 554 D CB -0.689 40.094 40.800 -0.028 0.000 0.995 554 D HN 0.836 nan 8.370 nan 0.000 0.411 555 G N -0.316 108.427 108.800 -0.096 0.000 2.343 555 G HA2 0.291 4.262 3.960 0.019 0.000 0.289 555 G HA3 0.291 4.262 3.960 0.019 0.000 0.289 555 G C -3.013 171.760 174.900 -0.211 0.000 1.295 555 G CA -1.006 44.007 45.100 -0.145 0.000 0.869 555 G HN 0.014 nan 8.290 nan 0.000 0.522 556 P HA 0.423 nan 4.420 nan 0.000 0.271 556 P C -0.227 176.773 177.300 -0.498 0.000 1.216 556 P CA -0.522 62.355 63.100 -0.372 0.000 0.776 556 P CB 0.776 32.222 31.700 -0.424 0.000 0.881 557 L N 4.727 125.810 121.223 -0.233 0.000 2.456 557 L HA 0.176 4.527 4.340 0.019 0.000 0.277 557 L C -1.147 175.731 176.870 0.013 0.000 1.124 557 L CA 0.121 54.885 54.840 -0.128 0.000 0.880 557 L CB -1.237 40.797 42.059 -0.043 0.000 1.192 557 L HN 0.197 nan 8.230 nan 0.000 0.463 558 Y N 4.727 125.022 120.300 -0.008 0.000 2.331 558 Y HA 0.430 4.990 4.550 0.017 0.000 0.338 558 Y C -0.047 175.844 175.900 -0.016 0.000 0.976 558 Y CA -1.247 56.847 58.100 -0.010 0.000 1.137 558 Y CB 1.642 40.100 38.460 -0.003 0.000 1.172 558 Y HN 0.237 nan 8.280 nan 0.000 0.478 559 V N 6.363 126.359 119.914 0.136 0.000 2.304 559 V HA 0.301 4.432 4.120 0.019 0.000 0.269 559 V C 0.181 176.284 176.094 0.014 0.000 1.036 559 V CA -0.698 61.623 62.300 0.036 0.000 0.840 559 V CB 0.274 32.084 31.823 -0.021 0.000 1.036 559 V HN 0.528 nan 8.190 nan 0.000 0.466 560 I N 6.636 127.224 120.570 0.029 0.000 2.379 560 I HA 0.408 4.589 4.170 0.019 0.000 0.290 560 I C 0.206 176.329 176.117 0.010 0.000 1.063 560 I CA -0.117 61.195 61.300 0.020 0.000 1.351 560 I CB 0.820 38.852 38.000 0.054 0.000 1.410 560 I HN 0.489 nan 8.210 nan 0.000 0.505 561 V N 1.931 121.842 119.914 -0.006 0.000 3.155 561 V HA 0.535 4.666 4.120 0.019 0.000 0.313 561 V C -0.133 175.975 176.094 0.023 0.000 1.162 561 V CA -1.144 61.153 62.300 -0.006 0.000 1.048 561 V CB 1.505 33.297 31.823 -0.053 0.000 1.092 561 V HN 0.631 nan 8.190 nan 0.000 0.447 562 E N 0.410 120.627 120.200 0.030 0.000 2.398 562 E HA 0.186 4.548 4.350 0.019 0.000 0.263 562 E C -1.526 175.125 176.600 0.085 0.000 1.046 562 E CA -0.014 56.418 56.400 0.053 0.000 0.908 562 E CB 0.657 30.375 29.700 0.030 0.000 0.963 562 E HN 0.671 nan 8.360 nan 0.000 0.431 563 Y N 1.143 121.419 120.300 -0.040 0.000 2.320 563 Y HA 0.427 4.988 4.550 0.017 0.000 0.334 563 Y C -0.749 175.125 175.900 -0.043 0.000 1.055 563 Y CA -1.264 56.809 58.100 -0.045 0.000 1.143 563 Y CB 1.118 39.559 38.460 -0.032 0.000 1.193 563 Y HN 0.443 nan 8.280 nan 0.000 0.477 564 A N 4.619 127.135 122.820 -0.506 0.000 2.644 564 A HA 0.383 4.715 4.320 0.019 0.000 0.343 564 A C 0.985 178.117 177.584 -0.753 0.000 1.324 564 A CA 0.041 51.780 52.037 -0.496 0.000 0.846 564 A CB -0.427 18.416 19.000 -0.262 0.000 1.128 564 A HN 0.992 nan 8.150 nan 0.000 0.484 565 S N 2.143 117.237 115.700 -1.010 0.000 2.387 565 S HA -0.232 4.250 4.470 0.019 0.000 0.230 565 S C 1.270 175.726 174.600 -0.241 0.000 1.035 565 S CA 1.767 59.540 58.200 -0.711 0.000 1.014 565 S CB -0.381 62.629 63.200 -0.318 0.000 0.836 565 S HN 0.664 nan 8.310 nan 0.000 0.466 566 K N 1.741 122.043 120.400 -0.164 0.000 2.505 566 K HA 0.332 4.664 4.320 0.019 0.000 0.192 566 K C 1.291 177.899 176.600 0.013 0.000 1.025 566 K CA 0.243 56.522 56.287 -0.014 0.000 1.086 566 K CB -0.401 32.143 32.500 0.073 0.000 0.840 566 K HN 0.585 nan 8.250 nan 0.000 0.514 567 G N 2.477 111.247 108.800 -0.051 0.000 2.645 567 G HA2 -0.343 3.628 3.960 0.019 0.000 0.246 567 G HA3 -0.343 3.628 3.960 0.019 0.000 0.246 567 G C -0.413 174.499 174.900 0.020 0.000 1.322 567 G CA -0.145 44.960 45.100 0.008 0.000 0.898 567 G HN 0.570 nan 8.290 nan 0.000 0.573 568 N N -0.617 118.135 118.700 0.087 0.000 2.371 568 N HA 0.390 5.141 4.740 0.019 0.000 0.243 568 N C 1.330 176.892 175.510 0.085 0.000 1.287 568 N CA 0.193 53.302 53.050 0.099 0.000 0.911 568 N CB 0.661 39.246 38.487 0.163 0.000 1.142 568 N HN 0.997 nan 8.380 nan 0.000 0.451 569 L N 0.257 121.516 121.223 0.060 0.000 2.056 569 L HA 0.038 4.389 4.340 0.019 0.000 0.207 569 L C 2.485 179.445 176.870 0.151 0.000 1.078 569 L CA 1.496 56.380 54.840 0.073 0.000 0.749 569 L CB -0.808 41.262 42.059 0.019 0.000 0.901 569 L HN 0.782 nan 8.230 nan 0.000 0.433 570 R N -0.102 120.470 120.500 0.119 0.000 2.112 570 R HA -0.243 4.108 4.340 0.019 0.000 0.242 570 R C 2.112 178.481 176.300 0.115 0.000 1.137 570 R CA 2.420 58.592 56.100 0.119 0.000 0.944 570 R CB -0.350 30.015 30.300 0.107 0.000 0.857 570 R HN 0.545 nan 8.270 nan 0.000 0.435 571 E N -0.980 119.289 120.200 0.114 0.000 2.150 571 E HA -0.221 4.140 4.350 0.019 0.000 0.193 571 E C 1.760 178.422 176.600 0.104 0.000 0.985 571 E CA 1.203 57.660 56.400 0.095 0.000 0.814 571 E CB -0.241 29.511 29.700 0.086 0.000 0.752 571 E HN 0.452 nan 8.360 nan 0.000 0.466 572 Y N 1.404 121.712 120.300 0.013 0.000 2.145 572 Y HA -0.221 4.342 4.550 0.021 0.000 0.286 572 Y C 1.880 177.777 175.900 -0.004 0.000 1.145 572 Y CA 1.448 59.550 58.100 0.002 0.000 1.148 572 Y CB -0.102 38.357 38.460 -0.002 0.000 0.981 572 Y HN -0.064 nan 8.280 nan 0.000 0.507 573 L N -0.077 121.229 121.223 0.137 0.000 2.027 573 L HA -0.245 4.106 4.340 0.019 0.000 0.206 573 L C 2.603 179.447 176.870 -0.044 0.000 1.074 573 L CA 1.641 56.496 54.840 0.025 0.000 0.745 573 L CB -0.682 41.419 42.059 0.070 0.000 0.898 573 L HN 0.262 nan 8.230 nan 0.000 0.433 574 Q N -0.244 119.553 119.800 -0.005 0.000 2.096 574 Q HA -0.216 4.136 4.340 0.019 0.000 0.204 574 Q C 2.266 178.240 176.000 -0.043 0.000 0.982 574 Q CA 1.695 57.490 55.803 -0.013 0.000 0.850 574 Q CB -0.296 28.453 28.738 0.018 0.000 0.901 574 Q HN 0.565 nan 8.270 nan 0.000 0.422 575 A N 0.569 123.350 122.820 -0.064 0.000 2.216 575 A HA -0.115 4.216 4.320 0.019 0.000 0.214 575 A C 1.418 178.929 177.584 -0.122 0.000 1.160 575 A CA 0.864 52.851 52.037 -0.084 0.000 0.725 575 A CB -0.083 18.865 19.000 -0.085 0.000 0.784 575 A HN 0.187 nan 8.150 nan 0.000 0.472 576 R N -0.787 119.622 120.500 -0.152 0.000 2.509 576 R HA 0.185 4.536 4.340 0.019 0.000 0.300 576 R C -0.062 176.182 176.300 -0.094 0.000 0.985 576 R CA -0.328 55.682 56.100 -0.150 0.000 1.092 576 R CB 0.435 30.594 30.300 -0.235 0.000 1.237 576 R HN 0.344 nan 8.270 nan 0.000 0.546 577 R N 2.106 122.563 120.500 -0.072 0.000 2.694 577 R HA 0.127 4.478 4.340 0.019 0.000 0.268 577 R C -2.086 174.188 176.300 -0.042 0.000 1.061 577 R CA -1.319 54.751 56.100 -0.051 0.000 1.133 577 R CB 0.093 30.369 30.300 -0.040 0.000 1.020 577 R HN -0.044 nan 8.270 nan 0.000 0.475 578 P HA 0.172 nan 4.420 nan 0.000 0.275 578 P C -2.250 175.036 177.300 -0.024 0.000 1.227 578 P CA -1.057 62.026 63.100 -0.028 0.000 0.781 578 P CB -0.027 31.658 31.700 -0.024 0.000 0.906 593 E N 0.242 120.397 120.200 -0.075 0.000 2.345 593 E HA 0.557 4.918 4.350 0.019 0.000 0.259 593 E C 0.355 176.913 176.600 -0.070 0.000 1.117 593 E CA -0.143 56.224 56.400 -0.056 0.000 0.913 593 E CB 0.121 29.800 29.700 -0.036 0.000 1.057 593 E HN 0.558 nan 8.360 nan 0.000 0.432 594 Q N -0.337 119.432 119.800 -0.050 0.000 2.361 594 Q HA 0.374 4.725 4.340 0.019 0.000 0.276 594 Q C -0.276 175.703 176.000 -0.036 0.000 1.022 594 Q CA 0.021 55.796 55.803 -0.047 0.000 0.898 594 Q CB 0.496 29.215 28.738 -0.031 0.000 1.246 594 Q HN 0.567 nan 8.270 nan 0.000 0.410 595 L N 1.327 122.530 121.223 -0.034 0.000 2.357 595 L HA 0.309 4.660 4.340 0.019 0.000 0.273 595 L C 0.408 177.287 176.870 0.014 0.000 1.080 595 L CA -0.415 54.423 54.840 -0.004 0.000 0.803 595 L CB 1.373 43.434 42.059 0.004 0.000 1.174 595 L HN 0.709 nan 8.230 nan 0.000 0.443 596 S N -0.057 115.660 115.700 0.029 0.000 2.693 596 S HA 0.261 4.743 4.470 0.019 0.000 0.276 596 S C 0.986 175.621 174.600 0.058 0.000 1.192 596 S CA -0.450 57.770 58.200 0.034 0.000 0.994 596 S CB 1.488 64.705 63.200 0.028 0.000 1.012 596 S HN 0.581 nan 8.310 nan 0.000 0.550 597 S N 0.606 116.341 115.700 0.059 0.000 2.382 597 S HA -0.096 4.385 4.470 0.019 0.000 0.228 597 S C 1.694 176.358 174.600 0.106 0.000 1.027 597 S CA 1.077 59.331 58.200 0.090 0.000 0.991 597 S CB -0.425 62.806 63.200 0.051 0.000 0.823 597 S HN 0.739 nan 8.310 nan 0.000 0.469 598 K N 0.887 121.328 120.400 0.069 0.000 2.062 598 K HA -0.107 4.225 4.320 0.019 0.000 0.205 598 K C 1.386 178.032 176.600 0.078 0.000 1.051 598 K CA 1.323 57.648 56.287 0.064 0.000 0.941 598 K CB -0.146 32.375 32.500 0.035 0.000 0.719 598 K HN 0.191 nan 8.250 nan 0.000 0.440 599 D N 1.099 121.542 120.400 0.072 0.000 2.104 599 D HA -0.181 4.470 4.640 0.019 0.000 0.194 599 D C 1.965 178.317 176.300 0.087 0.000 0.994 599 D CA 1.045 55.092 54.000 0.078 0.000 0.830 599 D CB -0.199 40.645 40.800 0.075 0.000 0.959 599 D HN 0.191 nan 8.370 nan 0.000 0.452 600 L N 0.269 121.547 121.223 0.091 0.000 2.027 600 L HA -0.128 4.223 4.340 0.019 0.000 0.206 600 L C 2.538 179.455 176.870 0.078 0.000 1.074 600 L CA 0.641 55.508 54.840 0.044 0.000 0.745 600 L CB -0.447 41.657 42.059 0.076 0.000 0.898 600 L HN -0.062 nan 8.230 nan 0.000 0.433 601 V N -1.129 118.925 119.914 0.234 0.000 2.594 601 V HA -0.249 3.882 4.120 0.019 0.000 0.253 601 V C 2.641 178.860 176.094 0.208 0.000 1.069 601 V CA 1.841 64.313 62.300 0.288 0.000 1.082 601 V CB -0.173 31.790 31.823 0.233 0.000 0.680 601 V HN 0.420 nan 8.190 nan 0.000 0.469 602 S N -1.420 114.371 115.700 0.151 0.000 2.406 602 S HA -0.183 4.298 4.470 0.019 0.000 0.228 602 S C 2.074 176.782 174.600 0.181 0.000 1.020 602 S CA 1.597 59.895 58.200 0.162 0.000 0.965 602 S CB -0.401 62.862 63.200 0.105 0.000 0.798 602 S HN 0.681 nan 8.310 nan 0.000 0.488 603 C N 1.607 120.971 119.300 0.107 0.000 2.436 603 C HA 0.037 4.509 4.460 0.019 0.000 0.277 603 C C 3.065 178.119 174.990 0.106 0.000 1.241 603 C CA 0.700 59.754 59.018 0.059 0.000 1.721 603 C CB -1.646 26.090 27.740 -0.007 0.000 2.043 603 C HN 0.728 nan 8.230 nan 0.000 0.472 604 A N -0.361 122.532 122.820 0.122 0.000 1.873 604 A HA -0.289 4.042 4.320 0.019 0.000 0.218 604 A C 2.007 179.815 177.584 0.374 0.000 1.193 604 A CA 2.256 54.438 52.037 0.243 0.000 0.629 604 A CB -1.242 17.911 19.000 0.254 0.000 0.826 604 A HN 0.676 nan 8.150 nan 0.000 0.447 605 Y N 0.638 121.054 120.300 0.193 0.000 2.081 605 Y HA -0.322 4.241 4.550 0.023 0.000 0.280 605 Y C 2.574 178.534 175.900 0.099 0.000 1.163 605 Y CA 2.491 60.678 58.100 0.144 0.000 1.135 605 Y CB -0.715 37.805 38.460 0.100 0.000 0.970 605 Y HN 0.482 nan 8.280 nan 0.000 0.498 606 Q N -0.891 118.911 119.800 0.004 0.000 2.135 606 Q HA -0.190 4.161 4.340 0.019 0.000 0.204 606 Q C 2.288 178.226 176.000 -0.103 0.000 0.981 606 Q CA 2.132 57.872 55.803 -0.105 0.000 0.856 606 Q CB -0.328 28.416 28.738 0.010 0.000 0.902 606 Q HN 0.439 nan 8.270 nan 0.000 0.425 607 V N 0.595 120.513 119.914 0.008 0.000 2.379 607 V HA -0.206 3.925 4.120 0.019 0.000 0.245 607 V C 2.231 178.242 176.094 -0.138 0.000 1.044 607 V CA 1.599 63.919 62.300 0.034 0.000 1.036 607 V CB -0.890 31.083 31.823 0.250 0.000 0.664 607 V HN 0.363 nan 8.190 nan 0.000 0.453 608 A N -0.230 122.485 122.820 -0.175 0.000 1.972 608 A HA -0.213 4.118 4.320 0.019 0.000 0.219 608 A C 2.414 179.752 177.584 -0.411 0.000 1.169 608 A CA 1.693 53.452 52.037 -0.464 0.000 0.635 608 A CB -0.465 18.369 19.000 -0.276 0.000 0.810 608 A HN 0.465 nan 8.150 nan 0.000 0.446 609 R N -1.109 119.164 120.500 -0.378 0.000 2.073 609 R HA -0.067 4.285 4.340 0.019 0.000 0.229 609 R C 2.445 178.542 176.300 -0.337 0.000 1.120 609 R CA 1.006 56.900 56.100 -0.343 0.000 0.967 609 R CB -0.539 29.538 30.300 -0.371 0.000 0.862 609 R HN 0.534 nan 8.270 nan 0.000 0.436 610 G N 0.876 109.513 108.800 -0.271 0.000 2.421 610 G HA2 -0.250 3.721 3.960 0.019 0.000 0.216 610 G HA3 -0.250 3.721 3.960 0.019 0.000 0.216 610 G C 1.362 176.015 174.900 -0.412 0.000 1.171 610 G CA 0.494 45.423 45.100 -0.285 0.000 0.775 610 G HN 0.076 nan 8.290 nan 0.000 0.543 611 M N 0.657 119.934 119.600 -0.538 0.000 2.117 611 M HA -0.013 4.478 4.480 0.019 0.000 0.262 611 M C 2.271 178.086 176.300 -0.808 0.000 1.065 611 M CA 1.284 56.069 55.300 -0.857 0.000 1.114 611 M CB -1.126 30.475 32.600 -1.665 0.000 1.361 611 M HN 0.533 nan 8.290 nan 0.000 0.408 612 E N -0.677 119.151 120.200 -0.621 0.000 2.058 612 E HA -0.273 4.088 4.350 0.019 0.000 0.194 612 E C 2.129 178.559 176.600 -0.283 0.000 0.997 612 E CA 1.506 57.719 56.400 -0.312 0.000 0.801 612 E CB -0.360 29.228 29.700 -0.187 0.000 0.746 612 E HN 0.518 nan 8.360 nan 0.000 0.450 613 Y N 1.107 121.116 120.300 -0.486 0.000 2.145 613 Y HA -0.174 4.392 4.550 0.027 0.000 0.286 613 Y C 2.062 177.740 175.900 -0.369 0.000 1.145 613 Y CA 1.640 59.459 58.100 -0.469 0.000 1.148 613 Y CB -0.214 37.760 38.460 -0.811 0.000 0.981 613 Y HN 0.035 nan 8.280 nan 0.000 0.507 614 L N -0.229 120.816 121.223 -0.297 0.000 2.042 614 L HA -0.269 4.082 4.340 0.019 0.000 0.210 614 L C 2.753 179.465 176.870 -0.263 0.000 1.076 614 L CA 1.278 55.940 54.840 -0.296 0.000 0.749 614 L CB -0.911 40.995 42.059 -0.256 0.000 0.893 614 L HN 0.415 nan 8.230 nan 0.000 0.432 615 A N -0.152 122.495 122.820 -0.288 0.000 1.930 615 A HA -0.200 4.131 4.320 0.019 0.000 0.217 615 A C 2.487 179.851 177.584 -0.368 0.000 1.175 615 A CA 1.749 53.564 52.037 -0.370 0.000 0.627 615 A CB -0.636 18.153 19.000 -0.353 0.000 0.815 615 A HN 0.526 nan 8.150 nan 0.000 0.443 616 S N -0.599 114.900 115.700 -0.334 0.000 2.442 616 S HA -0.075 4.407 4.470 0.019 0.000 0.236 616 S C 1.399 175.826 174.600 -0.288 0.000 1.007 616 S CA 1.234 59.260 58.200 -0.290 0.000 0.965 616 S CB -0.165 62.856 63.200 -0.298 0.000 0.773 616 S HN 0.397 nan 8.310 nan 0.000 0.504 617 K N 0.672 120.857 120.400 -0.358 0.000 2.437 617 K HA 0.236 4.567 4.320 0.019 0.000 0.198 617 K C -0.197 176.333 176.600 -0.115 0.000 1.024 617 K CA 0.005 56.125 56.287 -0.278 0.000 1.148 617 K CB 0.154 32.419 32.500 -0.391 0.000 0.860 617 K HN 0.258 nan 8.250 nan 0.000 0.515 618 K N -1.053 119.315 120.400 -0.053 0.000 3.339 618 K HA -0.158 4.174 4.320 0.019 0.000 0.299 618 K C -0.288 176.405 176.600 0.154 0.000 1.270 618 K CA 0.527 56.869 56.287 0.092 0.000 0.875 618 K CB -2.704 29.824 32.500 0.048 0.000 1.298 618 K HN 0.389 nan 8.250 nan 0.000 0.485 619 C N 0.958 120.340 119.300 0.138 0.000 2.295 619 C HA 0.681 5.152 4.460 0.019 0.000 0.331 619 C C 0.322 175.456 174.990 0.240 0.000 1.280 619 C CA -1.024 58.078 59.018 0.140 0.000 1.746 619 C CB -0.334 27.447 27.740 0.068 0.000 2.328 619 C HN 0.361 nan 8.230 nan 0.000 0.521 620 I N 7.247 127.921 120.570 0.173 0.000 2.339 620 I HA 0.234 4.416 4.170 0.019 0.000 0.290 620 I C 1.432 177.666 176.117 0.196 0.000 0.994 620 I CA -0.358 61.060 61.300 0.196 0.000 1.191 620 I CB 0.922 38.968 38.000 0.076 0.000 1.343 620 I HN 0.814 nan 8.210 nan 0.000 0.458 621 H N 7.291 126.465 119.070 0.174 0.000 2.276 621 H HA -0.027 4.544 4.556 0.024 0.000 0.301 621 H C 1.107 176.503 175.328 0.114 0.000 1.073 621 H CA 2.089 58.234 56.048 0.161 0.000 1.311 621 H CB 0.419 30.292 29.762 0.185 0.000 1.379 621 H HN 0.633 nan 8.280 nan 0.000 0.494 622 R N -0.961 119.786 120.500 0.413 0.000 3.489 622 R HA -0.168 4.184 4.340 0.019 0.000 0.489 622 R C -0.556 175.955 176.300 0.352 0.000 0.770 622 R CA 1.123 57.398 56.100 0.293 0.000 1.404 622 R CB -1.536 28.699 30.300 -0.110 0.000 2.091 622 R HN 0.387 nan 8.270 nan 0.000 0.456 623 D N 0.112 120.794 120.400 0.470 0.000 3.671 623 D HA 0.131 4.782 4.640 0.019 0.000 0.291 623 D C -1.347 174.911 176.300 -0.070 0.000 1.373 623 D CA -0.395 53.747 54.000 0.237 0.000 0.753 623 D CB 0.371 41.293 40.800 0.203 0.000 1.338 623 D HN 0.034 nan 8.370 nan 0.000 0.690 624 L N 1.745 122.850 121.223 -0.197 0.000 2.433 624 L HA 0.701 5.053 4.340 0.019 0.000 0.275 624 L C -0.426 176.436 176.870 -0.014 0.000 1.128 624 L CA 0.322 54.991 54.840 -0.285 0.000 0.875 624 L CB 0.277 42.312 42.059 -0.041 0.000 1.171 624 L HN 0.293 nan 8.230 nan 0.000 0.463 625 A N 3.933 126.694 122.820 -0.100 0.000 2.612 625 A HA 0.703 5.035 4.320 0.019 0.000 0.293 625 A C 0.560 178.128 177.584 -0.027 0.000 1.075 625 A CA -0.146 51.800 52.037 -0.151 0.000 0.680 625 A CB 0.546 19.018 19.000 -0.880 0.000 1.279 625 A HN 0.959 nan 8.150 nan 0.000 0.411 626 A N 0.688 123.557 122.820 0.081 0.000 1.978 626 A HA -0.176 4.156 4.320 0.019 0.000 0.220 626 A C 1.968 179.586 177.584 0.056 0.000 1.170 626 A CA 2.111 54.202 52.037 0.090 0.000 0.636 626 A CB -0.645 18.438 19.000 0.139 0.000 0.810 626 A HN 1.049 nan 8.150 nan 0.000 0.448 627 R N -0.827 119.667 120.500 -0.010 0.000 2.152 627 R HA -0.028 4.323 4.340 0.019 0.000 0.232 627 R C 0.624 176.991 176.300 0.113 0.000 1.117 627 R CA 1.514 57.611 56.100 -0.005 0.000 0.981 627 R CB -0.485 29.728 30.300 -0.144 0.000 0.870 627 R HN 0.341 nan 8.270 nan 0.000 0.451 628 N N 0.807 119.572 118.700 0.109 0.000 2.314 628 N HA 0.108 4.860 4.740 0.019 0.000 0.200 628 N C -0.930 174.728 175.510 0.246 0.000 1.135 628 N CA 0.159 53.392 53.050 0.305 0.000 0.835 628 N CB 1.107 39.745 38.487 0.251 0.000 0.989 628 N HN -0.007 nan 8.380 nan 0.000 0.478 629 V N 1.948 121.953 119.914 0.151 0.000 2.417 629 V HA 0.425 4.556 4.120 0.019 0.000 0.291 629 V C 0.064 176.180 176.094 0.037 0.000 1.024 629 V CA -0.673 61.675 62.300 0.079 0.000 0.861 629 V CB 2.085 33.938 31.823 0.050 0.000 0.985 629 V HN -0.021 nan 8.190 nan 0.000 0.436 630 L N 4.840 126.049 121.223 -0.024 0.000 2.334 630 L HA 0.722 5.073 4.340 0.019 0.000 0.272 630 L C -0.693 176.094 176.870 -0.138 0.000 1.020 630 L CA -0.981 53.813 54.840 -0.078 0.000 0.812 630 L CB 2.181 44.163 42.059 -0.130 0.000 1.264 630 L HN 0.313 nan 8.230 nan 0.000 0.439 631 V N 0.105 119.908 119.914 -0.184 0.000 2.409 631 V HA 0.323 4.454 4.120 0.019 0.000 0.291 631 V C 0.410 176.376 176.094 -0.213 0.000 1.020 631 V CA -0.684 61.462 62.300 -0.258 0.000 0.848 631 V CB 1.564 33.100 31.823 -0.479 0.000 0.990 631 V HN 0.923 nan 8.190 nan 0.000 0.430 632 T N 0.736 115.177 114.554 -0.188 0.000 2.754 632 T HA 0.182 4.544 4.350 0.019 0.000 0.286 632 T C 1.061 175.684 174.700 -0.129 0.000 0.997 632 T CA 0.044 62.036 62.100 -0.180 0.000 0.982 632 T CB 1.020 69.812 68.868 -0.127 0.000 1.027 632 T HN 0.641 nan 8.240 nan 0.000 0.529 633 E N 0.009 120.144 120.200 -0.108 0.000 2.267 633 E HA -0.140 4.221 4.350 0.019 0.000 0.197 633 E C 1.090 177.682 176.600 -0.014 0.000 0.998 633 E CA 1.360 57.735 56.400 -0.042 0.000 0.830 633 E CB -0.402 29.289 29.700 -0.014 0.000 0.751 633 E HN 0.666 nan 8.360 nan 0.000 0.491 634 D N 0.146 120.529 120.400 -0.029 0.000 2.342 634 D HA 0.027 4.679 4.640 0.019 0.000 0.221 634 D C -0.244 176.045 176.300 -0.018 0.000 1.101 634 D CA 0.046 54.037 54.000 -0.014 0.000 0.837 634 D CB 0.070 40.859 40.800 -0.018 0.000 0.938 634 D HN 0.126 nan 8.370 nan 0.000 0.508 635 N N 0.314 118.991 118.700 -0.039 0.000 2.758 635 N HA -0.142 4.609 4.740 0.019 0.000 0.248 635 N C -0.776 174.677 175.510 -0.095 0.000 1.076 635 N CA 0.268 53.276 53.050 -0.071 0.000 0.696 635 N CB -1.521 36.975 38.487 0.014 0.000 0.979 635 N HN 0.085 nan 8.380 nan 0.000 0.550 636 V N 1.545 121.398 119.914 -0.103 0.000 2.370 636 V HA 0.341 4.473 4.120 0.019 0.000 0.279 636 V C 0.822 176.845 176.094 -0.118 0.000 1.029 636 V CA -0.570 61.676 62.300 -0.089 0.000 0.870 636 V CB 1.559 33.336 31.823 -0.076 0.000 0.984 636 V HN 0.097 nan 8.190 nan 0.000 0.451 637 M N 5.216 124.754 119.600 -0.103 0.000 2.188 637 M HA 0.416 4.907 4.480 0.019 0.000 0.354 637 M C -0.239 176.020 176.300 -0.067 0.000 1.342 637 M CA 0.278 55.517 55.300 -0.101 0.000 1.117 637 M CB -0.011 32.547 32.600 -0.070 0.000 1.670 637 M HN 0.512 nan 8.290 nan 0.000 0.466 638 K N 3.402 123.767 120.400 -0.059 0.000 2.471 638 K HA 0.608 4.939 4.320 0.019 0.000 0.252 638 K C -0.887 175.725 176.600 0.020 0.000 0.938 638 K CA -0.599 55.672 56.287 -0.026 0.000 0.796 638 K CB 2.408 34.885 32.500 -0.039 0.000 1.161 638 K HN 0.585 nan 8.250 nan 0.000 0.425 639 I N 2.712 123.320 120.570 0.064 0.000 2.496 639 I HA 0.198 4.379 4.170 0.019 0.000 0.285 639 I C 0.279 176.576 176.117 0.300 0.000 1.080 639 I CA 0.039 61.439 61.300 0.167 0.000 1.404 639 I CB 1.186 39.275 38.000 0.148 0.000 1.403 639 I HN 0.640 nan 8.210 nan 0.000 0.539 640 A N 3.597 126.578 122.820 0.268 0.000 2.346 640 A HA 0.591 4.923 4.320 0.019 0.000 0.313 640 A C 0.221 177.923 177.584 0.197 0.000 1.140 640 A CA -0.363 51.743 52.037 0.115 0.000 0.826 640 A CB 1.011 19.864 19.000 -0.245 0.000 1.332 640 A HN 0.772 nan 8.150 nan 0.000 0.457 641 D N -1.786 118.571 120.400 -0.071 0.000 3.046 641 D HA -0.232 4.419 4.640 0.019 0.000 0.210 641 D C 0.534 176.595 176.300 -0.398 0.000 1.124 641 D CA 2.047 55.977 54.000 -0.117 0.000 0.986 641 D CB -1.753 39.147 40.800 0.167 0.000 1.118 641 D HN 0.690 nan 8.370 nan 0.000 0.416 642 F N -1.084 118.664 119.950 -0.336 0.000 2.216 642 F HA 0.155 4.677 4.527 -0.009 0.000 0.300 642 F C 2.129 177.782 175.800 -0.245 0.000 1.085 642 F CA 1.220 58.961 58.000 -0.433 0.000 1.326 642 F CB -0.766 38.138 39.000 -0.160 0.000 1.027 642 F HN 0.011 nan 8.300 nan 0.000 0.497 643 G N 1.107 109.584 108.800 -0.537 0.000 3.233 643 G HA2 0.211 4.182 3.960 0.019 0.000 0.227 643 G HA3 0.211 4.182 3.960 0.019 0.000 0.227 643 G C 0.113 174.876 174.900 -0.227 0.000 1.175 643 G CA -0.286 44.654 45.100 -0.266 0.000 0.781 643 G HN 0.267 nan 8.290 nan 0.000 0.542 644 L N 1.614 122.694 121.223 -0.239 0.000 2.483 644 L HA 0.492 4.843 4.340 0.019 0.000 0.276 644 L C 0.626 177.426 176.870 -0.118 0.000 1.213 644 L CA -0.111 54.633 54.840 -0.161 0.000 0.843 644 L CB 0.760 42.740 42.059 -0.132 0.000 1.107 644 L HN 0.098 nan 8.230 nan 0.000 0.487 645 A N 3.970 126.736 122.820 -0.090 0.000 2.274 645 A HA 0.916 5.248 4.320 0.019 0.000 0.309 645 A C -0.140 177.406 177.584 -0.064 0.000 1.226 645 A CA 0.110 52.103 52.037 -0.073 0.000 0.853 645 A CB 0.500 19.466 19.000 -0.056 0.000 1.146 645 A HN 0.979 nan 8.150 nan 0.000 0.518 646 R N 2.252 122.706 120.500 -0.077 0.000 2.563 646 R HA 0.518 4.869 4.340 0.019 0.000 0.262 646 R C -1.556 174.682 176.300 -0.103 0.000 1.128 646 R CA -0.507 55.551 56.100 -0.071 0.000 0.969 646 R CB 0.615 30.868 30.300 -0.078 0.000 1.251 646 R HN 0.858 nan 8.270 nan 0.000 0.442 647 D N 2.993 123.347 120.400 -0.076 0.000 2.365 647 D HA 0.121 4.772 4.640 0.019 0.000 0.237 647 D C 1.603 177.814 176.300 -0.149 0.000 1.190 647 D CA -0.381 53.520 54.000 -0.165 0.000 0.867 647 D CB 0.787 41.430 40.800 -0.262 0.000 1.050 647 D HN 0.606 nan 8.370 nan 0.000 0.491 648 I N 1.386 121.824 120.570 -0.220 0.000 2.454 648 I HA -0.161 4.020 4.170 0.019 0.000 0.254 648 I C 0.873 176.947 176.117 -0.072 0.000 1.156 648 I CA 1.105 62.306 61.300 -0.166 0.000 1.433 648 I CB -0.429 37.429 38.000 -0.236 0.000 1.082 648 I HN 0.310 nan 8.210 nan 0.000 0.432 649 H N -0.183 118.831 119.070 -0.094 0.000 2.645 649 H HA 0.147 4.716 4.556 0.022 0.000 0.300 649 H C 0.386 175.716 175.328 0.004 0.000 1.065 649 H CA -0.140 55.860 56.048 -0.081 0.000 1.173 649 H CB -0.031 29.658 29.762 -0.122 0.000 1.383 649 H HN 0.425 nan 8.280 nan 0.000 0.566 650 H N -0.928 118.190 119.070 0.080 0.000 3.771 650 H HA 0.185 4.753 4.556 0.020 0.000 0.260 650 H C 0.304 175.651 175.328 0.031 0.000 1.158 650 H CA -0.413 55.661 56.048 0.043 0.000 1.170 650 H CB 0.573 30.355 29.762 0.033 0.000 1.539 650 H HN 0.190 nan 8.280 nan 0.000 0.634 651 I N 2.891 123.555 120.570 0.156 0.000 2.752 651 I HA -0.112 4.069 4.170 0.019 0.000 0.286 651 I C 0.338 176.521 176.117 0.109 0.000 1.180 651 I CA 0.348 61.734 61.300 0.144 0.000 1.404 651 I CB 0.113 38.239 38.000 0.210 0.000 1.389 651 I HN 0.106 nan 8.210 nan 0.000 0.549 652 D N 6.637 127.120 120.400 0.138 0.000 2.325 652 D HA 0.011 4.663 4.640 0.019 0.000 0.251 652 D C 0.641 177.094 176.300 0.256 0.000 1.196 652 D CA -0.066 54.025 54.000 0.152 0.000 0.866 652 D CB 0.571 41.459 40.800 0.147 0.000 1.101 652 D HN 0.275 nan 8.370 nan 0.000 0.476 653 Y N 2.900 123.198 120.300 -0.003 0.000 2.574 653 Y HA -0.094 4.466 4.550 0.017 0.000 0.294 653 Y C 0.749 176.432 175.900 -0.361 0.000 1.142 653 Y CA 0.638 58.629 58.100 -0.181 0.000 1.314 653 Y CB -0.470 37.841 38.460 -0.249 0.000 0.991 653 Y HN 0.612 nan 8.280 nan 0.000 0.555 654 Y N -0.684 119.732 120.300 0.193 0.000 2.449 654 Y HA 0.168 4.729 4.550 0.020 0.000 0.254 654 Y C 1.165 177.111 175.900 0.077 0.000 1.140 654 Y CA -0.664 57.494 58.100 0.097 0.000 1.272 654 Y CB 0.157 38.656 38.460 0.064 0.000 1.114 654 Y HN -0.304 nan 8.280 nan 0.000 0.525 655 K N 2.144 122.657 120.400 0.188 0.000 2.401 655 K HA 0.101 4.433 4.320 0.019 0.000 0.278 655 K C -0.430 176.229 176.600 0.098 0.000 1.018 655 K CA 0.205 56.569 56.287 0.128 0.000 0.981 655 K CB 0.333 32.897 32.500 0.106 0.000 0.933 655 K HN 0.024 nan 8.250 nan 0.000 0.477 656 K N 1.720 122.167 120.400 0.079 0.000 2.123 656 K HA 0.244 4.575 4.320 0.019 0.000 0.248 656 K C -0.153 176.468 176.600 0.035 0.000 0.969 656 K CA -0.805 55.523 56.287 0.067 0.000 0.882 656 K CB 1.255 33.797 32.500 0.069 0.000 1.080 656 K HN 0.840 nan 8.250 nan 0.000 0.441 657 T N -1.924 112.644 114.554 0.023 0.000 2.748 657 T HA 0.043 4.404 4.350 0.019 0.000 0.304 657 T C 1.704 176.394 174.700 -0.018 0.000 1.041 657 T CA 0.240 62.323 62.100 -0.027 0.000 1.033 657 T CB 0.389 69.222 68.868 -0.058 0.000 0.995 657 T HN 0.779 nan 8.240 nan 0.000 0.536 658 T N 0.121 114.647 114.554 -0.046 0.000 2.803 658 T HA -0.144 4.217 4.350 0.019 0.000 0.269 658 T C 1.837 176.534 174.700 -0.004 0.000 1.052 658 T CA 1.855 63.939 62.100 -0.028 0.000 1.136 658 T CB -0.860 67.979 68.868 -0.047 0.000 0.864 658 T HN 0.691 nan 8.240 nan 0.000 0.467 659 N N 0.188 118.888 118.700 -0.001 0.000 2.515 659 N HA 0.209 4.961 4.740 0.019 0.000 0.185 659 N C 1.300 176.839 175.510 0.047 0.000 1.109 659 N CA 1.266 54.331 53.050 0.026 0.000 0.903 659 N CB -0.129 38.379 38.487 0.034 0.000 0.969 659 N HN 0.616 nan 8.380 nan 0.000 0.450 660 G N -0.442 108.386 108.800 0.047 0.000 2.159 660 G HA2 -0.239 3.733 3.960 0.019 0.000 0.227 660 G HA3 -0.239 3.733 3.960 0.019 0.000 0.227 660 G C 0.078 175.032 174.900 0.090 0.000 0.986 660 G CA -0.166 44.971 45.100 0.062 0.000 0.651 660 G HN 0.342 nan 8.290 nan 0.000 0.523 661 R N -0.803 119.765 120.500 0.113 0.000 2.607 661 R HA 0.747 5.098 4.340 0.019 0.000 0.261 661 R C -0.061 176.348 176.300 0.183 0.000 1.051 661 R CA -0.732 55.480 56.100 0.186 0.000 1.110 661 R CB 0.870 31.359 30.300 0.315 0.000 1.158 661 R HN 0.156 nan 8.270 nan 0.000 0.543 662 L N 2.405 123.774 121.223 0.242 0.000 2.277 662 L HA 0.280 4.632 4.340 0.019 0.000 0.284 662 L C -1.791 175.272 176.870 0.322 0.000 1.028 662 L CA -1.881 53.070 54.840 0.186 0.000 0.835 662 L CB 1.816 43.921 42.059 0.076 0.000 1.215 662 L HN 0.287 nan 8.230 nan 0.000 0.425 663 P HA -0.211 nan 4.420 nan 0.000 0.218 663 P C 1.663 179.152 177.300 0.315 0.000 1.146 663 P CA 1.005 64.269 63.100 0.272 0.000 0.820 663 P CB 0.099 31.853 31.700 0.091 0.000 0.778 664 V N -2.495 117.471 119.914 0.087 0.000 3.026 664 V HA -0.183 3.948 4.120 0.019 0.000 0.265 664 V C 1.639 177.721 176.094 -0.021 0.000 1.121 664 V CA 1.500 63.735 62.300 -0.107 0.000 1.142 664 V CB -1.380 30.208 31.823 -0.392 0.000 0.730 664 V HN 0.127 nan 8.190 nan 0.000 0.503 665 K N -0.908 119.561 120.400 0.115 0.000 2.486 665 K HA 0.048 4.379 4.320 0.019 0.000 0.194 665 K C 1.548 178.073 176.600 -0.125 0.000 1.033 665 K CA 0.963 57.216 56.287 -0.057 0.000 1.004 665 K CB -0.062 32.306 32.500 -0.220 0.000 0.798 665 K HN 0.642 nan 8.250 nan 0.000 0.495 666 W N 0.542 121.907 121.300 0.109 0.000 3.177 666 W HA 0.248 4.919 4.660 0.020 0.000 0.309 666 W C 0.203 176.871 176.519 0.249 0.000 1.224 666 W CA -0.383 57.088 57.345 0.209 0.000 1.718 666 W CB 0.265 29.829 29.460 0.173 0.000 1.078 666 W HN -0.013 nan 8.180 nan 0.000 0.618 667 M N 0.800 120.531 119.600 0.219 0.000 2.217 667 M HA 0.317 4.809 4.480 0.019 0.000 0.354 667 M C 0.659 176.633 176.300 -0.543 0.000 1.225 667 M CA -0.089 55.176 55.300 -0.059 0.000 1.137 667 M CB 0.992 33.481 32.600 -0.186 0.000 1.576 667 M HN -0.263 nan 8.290 nan 0.000 0.461 668 A N 4.687 127.057 122.820 -0.751 0.000 2.386 668 A HA 0.311 4.642 4.320 0.019 0.000 0.248 668 A C -1.848 175.097 177.584 -1.064 0.000 1.082 668 A CA -1.289 49.858 52.037 -1.483 0.000 0.789 668 A CB -0.316 18.311 19.000 -0.621 0.000 1.025 668 A HN 0.616 nan 8.150 nan 0.000 0.490 669 P HA -0.236 nan 4.420 nan 0.000 0.215 669 P C 1.423 178.521 177.300 -0.337 0.000 1.157 669 P CA 1.774 64.511 63.100 -0.604 0.000 0.874 669 P CB 0.058 31.589 31.700 -0.282 0.000 0.790 670 E N 0.095 120.136 120.200 -0.265 0.000 2.153 670 E HA -0.182 4.179 4.350 0.019 0.000 0.194 670 E C 1.816 178.267 176.600 -0.248 0.000 0.988 670 E CA 1.796 58.101 56.400 -0.159 0.000 0.811 670 E CB -1.034 28.595 29.700 -0.119 0.000 0.746 670 E HN 0.169 nan 8.360 nan 0.000 0.466 671 A N 1.635 124.200 122.820 -0.425 0.000 1.874 671 A HA 0.000 4.332 4.320 0.019 0.000 0.214 671 A C 2.265 179.588 177.584 -0.436 0.000 1.189 671 A CA 1.083 52.737 52.037 -0.638 0.000 0.615 671 A CB -0.643 17.802 19.000 -0.924 0.000 0.830 671 A HN 0.273 nan 8.150 nan 0.000 0.443 672 L N -1.782 119.147 121.223 -0.490 0.000 2.131 672 L HA -0.033 4.318 4.340 0.019 0.000 0.210 672 L C 1.771 178.381 176.870 -0.434 0.000 1.092 672 L CA 1.958 56.481 54.840 -0.528 0.000 0.759 672 L CB -0.471 41.054 42.059 -0.890 0.000 0.903 672 L HN 0.327 nan 8.230 nan 0.000 0.435 673 F N -0.977 118.842 119.950 -0.218 0.000 2.453 673 F HA 0.155 4.693 4.527 0.020 0.000 0.284 673 F C 1.780 177.508 175.800 -0.120 0.000 1.065 673 F CA 0.313 58.188 58.000 -0.207 0.000 1.411 673 F CB -0.365 38.485 39.000 -0.250 0.000 1.131 673 F HN 0.050 nan 8.300 nan 0.000 0.582 674 D N -0.111 120.331 120.400 0.069 0.000 2.395 674 D HA 0.122 4.773 4.640 0.019 0.000 0.213 674 D C 0.167 176.484 176.300 0.028 0.000 1.110 674 D CA 0.080 54.102 54.000 0.036 0.000 0.835 674 D CB 0.181 40.987 40.800 0.011 0.000 0.965 674 D HN -0.068 nan 8.370 nan 0.000 0.505 675 R N 0.227 120.729 120.500 0.004 0.000 3.516 675 R HA -0.170 4.181 4.340 0.019 0.000 0.271 675 R C -0.408 175.897 176.300 0.009 0.000 1.098 675 R CA 0.451 56.580 56.100 0.048 0.000 0.732 675 R CB -2.541 27.889 30.300 0.216 0.000 1.152 675 R HN 0.334 nan 8.270 nan 0.000 0.455 676 I N 0.791 121.276 120.570 -0.141 0.000 2.337 676 I HA 0.224 4.405 4.170 0.019 0.000 0.285 676 I C -0.121 175.876 176.117 -0.200 0.000 1.041 676 I CA -0.832 60.420 61.300 -0.080 0.000 1.199 676 I CB 0.586 38.554 38.000 -0.053 0.000 1.370 676 I HN -0.063 nan 8.210 nan 0.000 0.470 677 Y N 4.665 124.951 120.300 -0.023 0.000 2.326 677 Y HA 0.524 5.087 4.550 0.022 0.000 0.337 677 Y C 0.901 176.779 175.900 -0.037 0.000 1.023 677 Y CA -0.360 57.733 58.100 -0.013 0.000 1.143 677 Y CB 1.709 40.165 38.460 -0.006 0.000 1.183 677 Y HN 0.576 nan 8.280 nan 0.000 0.485 678 T N -2.535 112.073 114.554 0.089 0.000 2.787 678 T HA 0.245 4.606 4.350 0.019 0.000 0.297 678 T C 0.398 175.116 174.700 0.031 0.000 1.221 678 T CA -0.837 61.249 62.100 -0.024 0.000 1.006 678 T CB 1.095 69.956 68.868 -0.011 0.000 1.328 678 T HN 0.616 nan 8.240 nan 0.000 0.509 679 H N -0.084 119.069 119.070 0.138 0.000 2.456 679 H HA -0.009 4.552 4.556 0.008 0.000 0.296 679 H C 2.032 177.436 175.328 0.126 0.000 1.079 679 H CA 1.713 57.864 56.048 0.173 0.000 1.322 679 H CB -0.065 29.782 29.762 0.141 0.000 1.388 679 H HN 0.598 nan 8.280 nan 0.000 0.538 680 Q N 0.352 120.257 119.800 0.174 0.000 2.079 680 Q HA -0.098 4.253 4.340 0.019 0.000 0.200 680 Q C 2.580 178.684 176.000 0.172 0.000 0.974 680 Q CA 1.862 57.737 55.803 0.120 0.000 0.840 680 Q CB 0.096 28.887 28.738 0.089 0.000 0.898 680 Q HN 0.488 nan 8.270 nan 0.000 0.430 681 S N 0.210 116.006 115.700 0.160 0.000 2.423 681 S HA -0.137 4.344 4.470 0.019 0.000 0.231 681 S C 1.217 176.007 174.600 0.317 0.000 1.014 681 S CA 1.189 59.495 58.200 0.176 0.000 0.965 681 S CB -0.146 63.060 63.200 0.009 0.000 0.785 681 S HN 0.222 nan 8.310 nan 0.000 0.495 682 D N 1.480 122.085 120.400 0.342 0.000 2.144 682 D HA 0.023 4.674 4.640 0.019 0.000 0.200 682 D C 2.026 178.600 176.300 0.456 0.000 0.978 682 D CA 0.621 54.892 54.000 0.451 0.000 0.833 682 D CB -0.388 40.749 40.800 0.563 0.000 0.961 682 D HN 0.294 nan 8.370 nan 0.000 0.470 683 V N 0.929 120.967 119.914 0.207 0.000 2.343 683 V HA -0.190 3.942 4.120 0.019 0.000 0.247 683 V C 2.157 178.419 176.094 0.279 0.000 1.051 683 V CA 1.217 63.515 62.300 -0.002 0.000 1.036 683 V CB -0.413 31.261 31.823 -0.247 0.000 0.654 683 V HN 0.409 nan 8.190 nan 0.000 0.451 684 W N 1.258 122.677 121.300 0.199 0.000 2.317 684 W HA -0.258 4.412 4.660 0.017 0.000 0.318 684 W C 2.495 179.259 176.519 0.409 0.000 1.227 684 W CA 2.368 59.907 57.345 0.323 0.000 1.269 684 W CB -0.755 28.855 29.460 0.250 0.000 1.155 684 W HN 0.349 nan 8.180 nan 0.000 0.484 685 S N 0.801 116.920 115.700 0.699 0.000 2.383 685 S HA -0.254 4.227 4.470 0.019 0.000 0.229 685 S C 1.548 176.455 174.600 0.512 0.000 1.030 685 S CA 1.662 60.238 58.200 0.626 0.000 1.002 685 S CB -1.090 62.441 63.200 0.551 0.000 0.829 685 S HN 0.326 nan 8.310 nan 0.000 0.467 686 F N 2.652 122.795 119.950 0.322 0.000 2.171 686 F HA 0.023 4.563 4.527 0.022 0.000 0.300 686 F C 2.246 178.124 175.800 0.131 0.000 1.090 686 F CA 0.923 59.077 58.000 0.256 0.000 1.293 686 F CB -0.986 38.197 39.000 0.305 0.000 1.013 686 F HN 0.209 nan 8.300 nan 0.000 0.486 687 G N -0.175 108.583 108.800 -0.070 0.000 2.418 687 G HA2 -0.205 3.766 3.960 0.019 0.000 0.217 687 G HA3 -0.205 3.766 3.960 0.019 0.000 0.217 687 G C 1.746 176.595 174.900 -0.085 0.000 1.158 687 G CA 1.227 46.020 45.100 -0.512 0.000 0.771 687 G HN 0.325 nan 8.290 nan 0.000 0.545 688 V N 0.769 120.894 119.914 0.352 0.000 2.358 688 V HA -0.094 4.037 4.120 0.019 0.000 0.246 688 V C 2.675 178.966 176.094 0.329 0.000 1.047 688 V CA 1.500 64.017 62.300 0.361 0.000 1.035 688 V CB -0.504 31.401 31.823 0.137 0.000 0.658 688 V HN 0.370 nan 8.190 nan 0.000 0.452 689 L N -0.734 120.653 121.223 0.272 0.000 2.083 689 L HA -0.172 4.180 4.340 0.019 0.000 0.209 689 L C 2.368 179.232 176.870 -0.011 0.000 1.083 689 L CA 1.528 56.483 54.840 0.193 0.000 0.752 689 L CB -0.156 41.992 42.059 0.149 0.000 0.899 689 L HN 0.271 nan 8.230 nan 0.000 0.433 690 L N -1.654 119.439 121.223 -0.217 0.000 2.012 690 L HA -0.284 4.067 4.340 0.019 0.000 0.210 690 L C 2.341 179.264 176.870 0.088 0.000 1.073 690 L CA 1.848 56.571 54.840 -0.194 0.000 0.748 690 L CB -0.656 41.274 42.059 -0.216 0.000 0.891 690 L HN 0.483 nan 8.230 nan 0.000 0.431 691 W N 1.403 122.723 121.300 0.033 0.000 2.317 691 W HA -0.253 4.418 4.660 0.018 0.000 0.318 691 W C 2.493 179.061 176.519 0.082 0.000 1.227 691 W CA 2.063 59.490 57.345 0.137 0.000 1.269 691 W CB -0.116 29.461 29.460 0.194 0.000 1.155 691 W HN 0.117 nan 8.180 nan 0.000 0.484 692 E N -0.115 120.280 120.200 0.326 0.000 2.097 692 E HA -0.283 4.078 4.350 0.019 0.000 0.196 692 E C 2.101 178.661 176.600 -0.066 0.000 1.000 692 E CA 1.989 58.487 56.400 0.165 0.000 0.804 692 E CB -0.606 29.267 29.700 0.287 0.000 0.740 692 E HN 0.385 nan 8.360 nan 0.000 0.454 693 I N 0.326 120.791 120.570 -0.176 0.000 2.127 693 I HA -0.264 3.917 4.170 0.019 0.000 0.241 693 I C 1.827 177.674 176.117 -0.450 0.000 1.075 693 I CA 1.222 62.290 61.300 -0.386 0.000 1.334 693 I CB -0.279 37.300 38.000 -0.701 0.000 1.040 693 I HN 0.044 nan 8.210 nan 0.000 0.405 694 F N 0.596 120.473 119.950 -0.122 0.000 2.771 694 F HA -0.065 4.473 4.527 0.019 0.000 0.299 694 F C 2.163 177.797 175.800 -0.277 0.000 1.177 694 F CA 0.943 58.840 58.000 -0.172 0.000 1.450 694 F CB -0.956 37.952 39.000 -0.154 0.000 1.114 694 F HN 0.161 nan 8.300 nan 0.000 0.587 695 T N -3.637 110.757 114.554 -0.266 0.000 3.084 695 T HA 0.274 4.635 4.350 0.019 0.000 0.270 695 T C 0.559 175.141 174.700 -0.197 0.000 1.008 695 T CA -0.214 61.674 62.100 -0.353 0.000 0.900 695 T CB -0.566 67.847 68.868 -0.757 0.000 1.084 695 T HN 0.127 nan 8.240 nan 0.000 0.538 696 L N 1.202 122.344 121.223 -0.135 0.000 3.713 696 L HA -0.195 4.156 4.340 0.019 0.000 0.499 696 L C 1.184 178.031 176.870 -0.038 0.000 1.281 696 L CA 0.618 55.413 54.840 -0.075 0.000 0.796 696 L CB -2.131 39.890 42.059 -0.063 0.000 1.535 696 L HN 0.788 nan 8.230 nan 0.000 0.851 697 G N -0.923 107.871 108.800 -0.009 0.000 2.132 697 G HA2 -0.118 3.853 3.960 0.019 0.000 0.228 697 G HA3 -0.118 3.853 3.960 0.019 0.000 0.228 697 G C 0.531 175.479 174.900 0.080 0.000 1.000 697 G CA 0.000 45.136 45.100 0.059 0.000 0.693 697 G HN 1.127 nan 8.290 nan 0.000 0.515 698 G N -0.004 108.805 108.800 0.015 0.000 2.398 698 G HA2 0.487 4.458 3.960 0.019 0.000 0.246 698 G HA3 0.487 4.458 3.960 0.019 0.000 0.246 698 G C 0.439 175.543 174.900 0.340 0.000 1.289 698 G CA 0.940 46.066 45.100 0.043 0.000 0.869 698 G HN 1.162 nan 8.290 nan 0.000 0.543 699 S N 2.625 118.522 115.700 0.328 0.000 2.499 699 S HA 0.489 4.971 4.470 0.019 0.000 0.275 699 S C -2.140 172.636 174.600 0.293 0.000 1.257 699 S CA -1.267 57.122 58.200 0.315 0.000 1.050 699 S CB 0.899 64.224 63.200 0.209 0.000 0.937 699 S HN 0.364 nan 8.310 nan 0.000 0.490 700 P HA 0.279 nan 4.420 nan 0.000 0.279 700 P C -1.063 176.035 177.300 -0.336 0.000 1.239 700 P CA -0.160 62.592 63.100 -0.582 0.000 0.789 700 P CB -0.011 31.150 31.700 -0.898 0.000 0.933 701 Y N 0.045 120.153 120.300 -0.319 0.000 2.988 701 Y HA -0.168 4.393 4.550 0.018 0.000 0.193 701 Y C -1.856 173.982 175.900 -0.102 0.000 1.388 701 Y CA -0.332 57.643 58.100 -0.208 0.000 0.904 701 Y CB -2.684 35.618 38.460 -0.263 0.000 1.297 701 Y HN 0.409 nan 8.280 nan 0.000 0.432 702 P HA 0.261 nan 4.420 nan 0.000 0.268 702 P C 1.133 178.470 177.300 0.061 0.000 1.204 702 P CA 1.679 64.828 63.100 0.080 0.000 0.768 702 P CB 0.957 32.710 31.700 0.088 0.000 0.842 703 G N 1.574 110.402 108.800 0.047 0.000 2.189 703 G HA2 -0.246 3.725 3.960 0.019 0.000 0.267 703 G HA3 -0.246 3.725 3.960 0.019 0.000 0.267 703 G C 0.101 175.002 174.900 0.001 0.000 0.975 703 G CA 0.093 45.209 45.100 0.026 0.000 0.644 703 G HN 0.524 nan 8.290 nan 0.000 0.537 704 V N 3.545 123.453 119.914 -0.009 0.000 2.389 704 V HA 0.424 4.555 4.120 0.019 0.000 0.264 704 V C -0.899 175.139 176.094 -0.093 0.000 1.049 704 V CA -1.127 61.127 62.300 -0.076 0.000 0.932 704 V CB 1.125 32.859 31.823 -0.148 0.000 1.011 704 V HN 0.303 nan 8.190 nan 0.000 0.475 705 P HA 0.252 nan 4.420 nan 0.000 0.278 705 P C 1.205 178.396 177.300 -0.181 0.000 1.258 705 P CA -0.291 62.760 63.100 -0.081 0.000 0.811 705 P CB 1.758 33.438 31.700 -0.033 0.000 1.063 706 V N 1.429 121.219 119.914 -0.208 0.000 2.252 706 V HA -0.365 3.767 4.120 0.019 0.000 0.255 706 V C 3.058 178.670 176.094 -0.804 0.000 1.071 706 V CA 3.338 65.338 62.300 -0.500 0.000 1.050 706 V CB -2.000 29.441 31.823 -0.638 0.000 0.654 706 V HN 0.787 nan 8.190 nan 0.000 0.448 707 E N -0.785 119.120 120.200 -0.491 0.000 2.150 707 E HA -0.252 4.110 4.350 0.019 0.000 0.193 707 E C 1.968 178.417 176.600 -0.251 0.000 0.985 707 E CA 1.274 57.422 56.400 -0.421 0.000 0.814 707 E CB -0.412 29.217 29.700 -0.117 0.000 0.752 707 E HN 0.752 nan 8.360 nan 0.000 0.466 708 E N -0.332 119.738 120.200 -0.217 0.000 2.152 708 E HA -0.059 4.303 4.350 0.019 0.000 0.192 708 E C 2.200 178.663 176.600 -0.228 0.000 0.983 708 E CA 0.918 57.215 56.400 -0.173 0.000 0.818 708 E CB -0.261 29.343 29.700 -0.160 0.000 0.758 708 E HN 0.469 nan 8.360 nan 0.000 0.467 709 L N 0.676 121.713 121.223 -0.310 0.000 2.017 709 L HA -0.139 4.212 4.340 0.019 0.000 0.208 709 L C 2.118 178.947 176.870 -0.068 0.000 1.073 709 L CA 1.529 56.162 54.840 -0.344 0.000 0.745 709 L CB -0.685 41.159 42.059 -0.359 0.000 0.894 709 L HN -0.090 nan 8.230 nan 0.000 0.432 710 F N 0.747 120.637 119.950 -0.100 0.000 2.065 710 F HA -0.283 4.255 4.527 0.019 0.000 0.298 710 F C 2.661 178.523 175.800 0.103 0.000 1.112 710 F CA 1.774 59.844 58.000 0.116 0.000 1.212 710 F CB -1.416 37.705 39.000 0.202 0.000 0.975 710 F HN 0.242 nan 8.300 nan 0.000 0.476 711 K N 0.532 121.055 120.400 0.205 0.000 2.063 711 K HA -0.187 4.144 4.320 0.019 0.000 0.208 711 K C 2.180 178.792 176.600 0.020 0.000 1.048 711 K CA 1.245 57.578 56.287 0.077 0.000 0.928 711 K CB -0.304 32.206 32.500 0.017 0.000 0.713 711 K HN 0.246 nan 8.250 nan 0.000 0.442 712 L N 0.777 121.958 121.223 -0.070 0.000 2.017 712 L HA -0.212 4.139 4.340 0.019 0.000 0.208 712 L C 2.469 179.350 176.870 0.019 0.000 1.073 712 L CA 1.155 55.917 54.840 -0.130 0.000 0.745 712 L CB -0.429 41.352 42.059 -0.463 0.000 0.894 712 L HN 0.244 nan 8.230 nan 0.000 0.432 713 L N -0.579 120.673 121.223 0.048 0.000 2.046 713 L HA -0.195 4.157 4.340 0.019 0.000 0.208 713 L C 2.743 179.711 176.870 0.163 0.000 1.077 713 L CA 0.985 55.910 54.840 0.143 0.000 0.747 713 L CB -0.516 41.631 42.059 0.146 0.000 0.896 713 L HN 0.199 nan 8.230 nan 0.000 0.432 714 K N 0.619 121.101 120.400 0.136 0.000 2.152 714 K HA -0.165 4.167 4.320 0.019 0.000 0.206 714 K C 1.509 178.122 176.600 0.022 0.000 1.048 714 K CA 1.328 57.622 56.287 0.011 0.000 0.933 714 K CB -0.240 32.229 32.500 -0.052 0.000 0.721 714 K HN 0.486 nan 8.250 nan 0.000 0.447 715 E N -0.368 119.862 120.200 0.050 0.000 2.437 715 E HA 0.116 4.478 4.350 0.019 0.000 0.189 715 E C 0.501 177.149 176.600 0.081 0.000 1.054 715 E CA 0.157 56.589 56.400 0.053 0.000 0.874 715 E CB 0.151 29.882 29.700 0.051 0.000 1.011 715 E HN 0.353 nan 8.360 nan 0.000 0.474 716 G N 2.572 111.431 108.800 0.100 0.000 2.225 716 G HA2 -0.330 3.641 3.960 0.019 0.000 0.267 716 G HA3 -0.330 3.641 3.960 0.019 0.000 0.267 716 G C 0.058 175.034 174.900 0.126 0.000 1.024 716 G CA 0.400 45.568 45.100 0.113 0.000 0.784 716 G HN 0.539 nan 8.290 nan 0.000 0.507 717 H N 0.778 119.876 119.070 0.046 0.000 2.848 717 H HA 0.476 5.043 4.556 0.018 0.000 0.341 717 H C 0.196 175.533 175.328 0.015 0.000 1.060 717 H CA 0.230 56.300 56.048 0.037 0.000 1.444 717 H CB 0.556 30.336 29.762 0.029 0.000 1.446 717 H HN 0.197 nan 8.280 nan 0.000 0.583 718 R N 4.787 125.034 120.500 -0.421 0.000 2.686 718 R HA 0.271 4.622 4.340 0.019 0.000 0.286 718 R C 0.220 176.250 176.300 -0.450 0.000 0.969 718 R CA -0.955 54.946 56.100 -0.333 0.000 0.898 718 R CB 1.680 31.912 30.300 -0.114 0.000 1.183 718 R HN 0.701 nan 8.270 nan 0.000 0.456 719 M N 1.248 120.614 119.600 -0.389 0.000 2.232 719 M HA 0.064 4.555 4.480 0.019 0.000 0.321 719 M C 0.036 176.396 176.300 0.100 0.000 1.101 719 M CA 0.387 55.534 55.300 -0.256 0.000 1.181 719 M CB 0.326 32.492 32.600 -0.724 0.000 1.432 719 M HN 0.256 nan 8.290 nan 0.000 0.457 720 D N 1.492 121.970 120.400 0.129 0.000 2.339 720 D HA 0.125 4.776 4.640 0.019 0.000 0.245 720 D C -0.229 176.108 176.300 0.062 0.000 1.115 720 D CA -0.136 53.921 54.000 0.095 0.000 0.917 720 D CB 0.651 41.485 40.800 0.056 0.000 1.192 720 D HN 0.328 nan 8.370 nan 0.000 0.428 721 K N 1.999 122.093 120.400 -0.510 0.000 2.412 721 K HA 0.134 4.465 4.320 0.019 0.000 0.284 721 K C -2.319 174.122 176.600 -0.265 0.000 1.046 721 K CA -1.062 54.749 56.287 -0.793 0.000 0.999 721 K CB 0.188 31.939 32.500 -1.248 0.000 0.941 721 K HN 0.081 nan 8.250 nan 0.000 0.474 722 P HA -0.059 nan 4.420 nan 0.000 0.266 722 P C -0.831 176.371 177.300 -0.164 0.000 1.195 722 P CA -0.157 62.828 63.100 -0.191 0.000 0.768 722 P CB 0.800 32.323 31.700 -0.296 0.000 0.838 723 S N 2.093 117.714 115.700 -0.132 0.000 2.579 723 S HA 0.117 4.598 4.470 0.019 0.000 0.275 723 S C 0.278 174.820 174.600 -0.097 0.000 1.345 723 S CA -0.553 57.584 58.200 -0.105 0.000 1.031 723 S CB -0.207 62.947 63.200 -0.078 0.000 0.892 723 S HN 0.561 nan 8.310 nan 0.000 0.529 724 N N -1.360 117.290 118.700 -0.083 0.000 2.746 724 N HA -0.162 4.589 4.740 0.019 0.000 0.250 724 N C -0.711 174.742 175.510 -0.094 0.000 1.055 724 N CA 0.905 53.915 53.050 -0.066 0.000 0.699 724 N CB -2.094 36.371 38.487 -0.037 0.000 0.919 724 N HN 0.833 nan 8.380 nan 0.000 0.548 725 C N 0.501 119.711 119.300 -0.150 0.000 2.811 725 C HA 0.553 5.025 4.460 0.019 0.000 0.352 725 C C 0.662 175.527 174.990 -0.208 0.000 1.098 725 C CA 0.091 58.953 59.018 -0.260 0.000 1.295 725 C CB 0.981 28.562 27.740 -0.265 0.000 1.758 725 C HN 0.554 nan 8.230 nan 0.000 0.488 726 T N 2.709 117.124 114.554 -0.231 0.000 2.813 726 T HA 0.193 4.554 4.350 0.019 0.000 0.297 726 T C 1.168 175.813 174.700 -0.091 0.000 1.036 726 T CA -0.118 61.897 62.100 -0.141 0.000 1.044 726 T CB 0.593 69.381 68.868 -0.133 0.000 0.993 726 T HN 0.762 nan 8.240 nan 0.000 0.535 727 N N 0.327 119.003 118.700 -0.041 0.000 2.244 727 N HA -0.121 4.630 4.740 0.019 0.000 0.183 727 N C 1.787 177.308 175.510 0.018 0.000 1.016 727 N CA 1.037 54.102 53.050 0.024 0.000 0.866 727 N CB -0.133 38.367 38.487 0.021 0.000 0.980 727 N HN 0.831 nan 8.380 nan 0.000 0.430 728 E N 1.227 121.409 120.200 -0.031 0.000 2.051 728 E HA -0.111 4.251 4.350 0.019 0.000 0.192 728 E C 1.986 178.544 176.600 -0.069 0.000 0.991 728 E CA 0.710 57.083 56.400 -0.045 0.000 0.799 728 E CB 0.038 29.710 29.700 -0.047 0.000 0.748 728 E HN 0.270 nan 8.360 nan 0.000 0.449 729 L N 0.077 121.230 121.223 -0.116 0.000 2.217 729 L HA -0.139 4.212 4.340 0.019 0.000 0.211 729 L C 2.431 179.231 176.870 -0.117 0.000 1.107 729 L CA 0.629 55.367 54.840 -0.169 0.000 0.783 729 L CB -0.346 41.466 42.059 -0.412 0.000 0.919 729 L HN 0.273 nan 8.230 nan 0.000 0.442 730 Y N 0.353 120.537 120.300 -0.192 0.000 2.263 730 Y HA -0.236 4.325 4.550 0.019 0.000 0.292 730 Y C 2.515 178.325 175.900 -0.150 0.000 1.130 730 Y CA 1.392 59.404 58.100 -0.146 0.000 1.179 730 Y CB -0.129 38.278 38.460 -0.087 0.000 0.998 730 Y HN 0.079 nan 8.280 nan 0.000 0.532 731 M N -0.593 118.885 119.600 -0.203 0.000 2.159 731 M HA -0.226 4.266 4.480 0.019 0.000 0.263 731 M C 2.347 178.492 176.300 -0.259 0.000 1.063 731 M CA 2.046 57.195 55.300 -0.252 0.000 1.110 731 M CB -0.190 32.340 32.600 -0.116 0.000 1.374 731 M HN 0.475 nan 8.290 nan 0.000 0.411 732 M N 0.027 119.504 119.600 -0.205 0.000 2.117 732 M HA -0.231 4.261 4.480 0.019 0.000 0.262 732 M C 1.935 178.029 176.300 -0.343 0.000 1.065 732 M CA 1.732 56.924 55.300 -0.180 0.000 1.114 732 M CB -0.056 32.494 32.600 -0.083 0.000 1.361 732 M HN 0.359 nan 8.290 nan 0.000 0.408 733 M N -0.502 118.796 119.600 -0.503 0.000 2.132 733 M HA -0.174 4.317 4.480 0.019 0.000 0.263 733 M C 2.064 177.640 176.300 -1.206 0.000 1.065 733 M CA 1.325 56.027 55.300 -0.997 0.000 1.122 733 M CB -0.441 31.582 32.600 -0.962 0.000 1.365 733 M HN 0.175 nan 8.290 nan 0.000 0.411 734 R N 0.657 120.700 120.500 -0.761 0.000 2.096 734 R HA -0.097 4.254 4.340 0.019 0.000 0.235 734 R C 1.514 177.659 176.300 -0.257 0.000 1.127 734 R CA 1.232 57.070 56.100 -0.438 0.000 0.968 734 R CB -1.091 28.939 30.300 -0.450 0.000 0.861 734 R HN 0.444 nan 8.270 nan 0.000 0.440 735 D N -0.094 120.161 120.400 -0.242 0.000 2.149 735 D HA -0.088 4.563 4.640 0.019 0.000 0.201 735 D C 1.841 178.100 176.300 -0.068 0.000 0.972 735 D CA 0.769 54.721 54.000 -0.080 0.000 0.835 735 D CB -0.278 40.482 40.800 -0.066 0.000 0.966 735 D HN 0.140 nan 8.370 nan 0.000 0.476 736 C N 0.300 119.453 119.300 -0.246 0.000 2.432 736 C HA -0.102 4.370 4.460 0.019 0.000 0.280 736 C C 1.543 176.468 174.990 -0.108 0.000 1.353 736 C CA -0.066 58.822 59.018 -0.217 0.000 1.766 736 C CB -0.853 26.656 27.740 -0.385 0.000 1.924 736 C HN 0.436 nan 8.230 nan 0.000 0.509 737 W N 0.164 121.284 121.300 -0.300 0.000 3.151 737 W HA 0.310 4.981 4.660 0.017 0.000 0.424 737 W C 0.757 177.234 176.519 -0.070 0.000 1.012 737 W CA -1.039 55.968 57.345 -0.564 0.000 2.018 737 W CB -1.754 27.188 29.460 -0.863 0.000 1.087 737 W HN 0.496 nan 8.180 nan 0.000 0.740 738 H N 0.211 119.392 119.070 0.185 0.000 2.897 738 H HA 0.235 4.802 4.556 0.019 0.000 0.347 738 H C 1.591 177.086 175.328 0.279 0.000 1.068 738 H CA 0.885 57.038 56.048 0.174 0.000 1.426 738 H CB 1.473 31.294 29.762 0.098 0.000 1.410 738 H HN 0.084 nan 8.280 nan 0.000 0.597 739 A N 4.385 127.376 122.820 0.285 0.000 1.908 739 A HA -0.064 4.267 4.320 0.019 0.000 0.218 739 A C 0.635 178.418 177.584 0.331 0.000 1.181 739 A CA 1.260 53.477 52.037 0.301 0.000 0.627 739 A CB -0.131 18.962 19.000 0.155 0.000 0.818 739 A HN 0.399 nan 8.150 nan 0.000 0.445 740 V N 0.843 121.044 119.914 0.479 0.000 2.364 740 V HA 0.171 4.303 4.120 0.019 0.000 0.272 740 V C -1.588 174.575 176.094 0.115 0.000 1.036 740 V CA -1.054 61.372 62.300 0.211 0.000 0.880 740 V CB 1.171 33.061 31.823 0.112 0.000 0.991 740 V HN 0.202 nan 8.190 nan 0.000 0.460 741 P HA -0.201 nan 4.420 nan 0.000 0.216 741 P C 1.900 179.208 177.300 0.013 0.000 1.157 741 P CA 1.935 65.081 63.100 0.077 0.000 0.880 741 P CB 0.105 31.840 31.700 0.058 0.000 0.791 742 S N -1.340 114.349 115.700 -0.018 0.000 2.440 742 S HA -0.194 4.288 4.470 0.019 0.000 0.238 742 S C 1.737 176.278 174.600 -0.099 0.000 1.010 742 S CA 0.986 59.161 58.200 -0.042 0.000 0.972 742 S CB -1.014 62.165 63.200 -0.035 0.000 0.774 742 S HN 0.129 nan 8.310 nan 0.000 0.501 743 Q N 0.773 120.453 119.800 -0.201 0.000 2.425 743 Q HA 0.261 4.613 4.340 0.019 0.000 0.204 743 Q C 0.422 176.276 176.000 -0.244 0.000 0.933 743 Q CA 0.254 55.843 55.803 -0.357 0.000 0.939 743 Q CB -0.049 28.154 28.738 -0.892 0.000 1.044 743 Q HN 0.653 nan 8.270 nan 0.000 0.513 744 R N 1.974 122.413 120.500 -0.102 0.000 2.582 744 R HA 0.213 4.564 4.340 0.019 0.000 0.271 744 R C -2.043 174.224 176.300 -0.056 0.000 1.078 744 R CA -1.328 54.761 56.100 -0.018 0.000 1.127 744 R CB -0.185 30.145 30.300 0.050 0.000 1.038 744 R HN 0.005 nan 8.270 nan 0.000 0.500 745 P HA 0.024 nan 4.420 nan 0.000 0.276 745 P C -0.445 176.772 177.300 -0.139 0.000 1.244 745 P CA -0.360 62.693 63.100 -0.078 0.000 0.801 745 P CB 0.895 32.558 31.700 -0.061 0.000 1.006 746 T N -1.978 112.504 114.554 -0.120 0.000 2.824 746 T HA 0.260 4.622 4.350 0.019 0.000 0.277 746 T C 1.058 175.636 174.700 -0.204 0.000 0.975 746 T CA -0.252 61.751 62.100 -0.162 0.000 0.966 746 T CB -0.010 68.819 68.868 -0.066 0.000 1.054 746 T HN 0.099 nan 8.240 nan 0.000 0.533 747 F N 0.252 120.139 119.950 -0.105 0.000 2.259 747 F HA 0.173 4.712 4.527 0.020 0.000 0.298 747 F C 2.577 178.292 175.800 -0.141 0.000 1.088 747 F CA 0.951 58.842 58.000 -0.181 0.000 1.358 747 F CB -0.426 38.437 39.000 -0.228 0.000 1.040 747 F HN 0.647 nan 8.300 nan 0.000 0.505 748 K N 0.408 120.847 120.400 0.066 0.000 2.057 748 K HA -0.224 4.107 4.320 0.019 0.000 0.207 748 K C 1.906 178.522 176.600 0.026 0.000 1.049 748 K CA 1.646 57.949 56.287 0.026 0.000 0.931 748 K CB -0.132 32.371 32.500 0.005 0.000 0.714 748 K HN 0.325 nan 8.250 nan 0.000 0.440 749 Q N 0.459 120.263 119.800 0.008 0.000 2.046 749 Q HA -0.105 4.246 4.340 0.019 0.000 0.200 749 Q C 2.277 178.297 176.000 0.033 0.000 0.975 749 Q CA 1.520 57.329 55.803 0.010 0.000 0.836 749 Q CB -0.099 28.631 28.738 -0.014 0.000 0.896 749 Q HN 0.302 nan 8.270 nan 0.000 0.428 750 L N 0.045 121.283 121.223 0.025 0.000 2.131 750 L HA -0.182 4.169 4.340 0.019 0.000 0.210 750 L C 2.310 179.254 176.870 0.123 0.000 1.092 750 L CA 0.641 55.526 54.840 0.075 0.000 0.759 750 L CB -0.434 41.654 42.059 0.047 0.000 0.903 750 L HN 0.092 nan 8.230 nan 0.000 0.435 751 V N -0.215 119.754 119.914 0.092 0.000 2.358 751 V HA -0.253 3.878 4.120 0.019 0.000 0.246 751 V C 2.343 178.576 176.094 0.232 0.000 1.047 751 V CA 1.787 64.171 62.300 0.140 0.000 1.035 751 V CB -0.431 31.414 31.823 0.038 0.000 0.658 751 V HN 0.465 nan 8.190 nan 0.000 0.452 752 E N -0.043 120.241 120.200 0.140 0.000 2.072 752 E HA -0.204 4.157 4.350 0.019 0.000 0.191 752 E C 1.978 178.638 176.600 0.101 0.000 0.985 752 E CA 1.420 57.889 56.400 0.114 0.000 0.801 752 E CB -0.201 29.540 29.700 0.068 0.000 0.750 752 E HN 0.588 nan 8.360 nan 0.000 0.452 753 D N 0.880 121.337 120.400 0.095 0.000 2.097 753 D HA -0.147 4.504 4.640 0.019 0.000 0.195 753 D C 2.056 178.418 176.300 0.103 0.000 0.989 753 D CA 0.897 54.945 54.000 0.080 0.000 0.827 753 D CB -0.253 40.590 40.800 0.072 0.000 0.966 753 D HN 0.134 nan 8.370 nan 0.000 0.456 754 L N 0.452 121.781 121.223 0.178 0.000 2.093 754 L HA -0.162 4.189 4.340 0.019 0.000 0.208 754 L C 2.117 179.049 176.870 0.104 0.000 1.085 754 L CA 0.997 55.969 54.840 0.221 0.000 0.755 754 L CB -0.239 42.054 42.059 0.390 0.000 0.904 754 L HN -0.039 nan 8.230 nan 0.000 0.435 755 D N 0.156 120.603 120.400 0.078 0.000 2.117 755 D HA -0.242 4.410 4.640 0.019 0.000 0.197 755 D C 2.296 178.521 176.300 -0.123 0.000 0.987 755 D CA 1.245 55.118 54.000 -0.212 0.000 0.829 755 D CB 0.082 40.852 40.800 -0.050 0.000 0.961 755 D HN 0.071 nan 8.370 nan 0.000 0.460 756 R N 0.040 120.523 120.500 -0.028 0.000 2.066 756 R HA -0.072 4.279 4.340 0.019 0.000 0.232 756 R C 2.482 178.768 176.300 -0.024 0.000 1.131 756 R CA 1.319 57.406 56.100 -0.022 0.000 0.955 756 R CB -0.347 29.955 30.300 0.003 0.000 0.851 756 R HN 0.261 nan 8.270 nan 0.000 0.432 757 I N 0.620 121.188 120.570 -0.003 0.000 2.179 757 I HA -0.269 3.912 4.170 0.019 0.000 0.242 757 I C 2.355 178.467 176.117 -0.009 0.000 1.088 757 I CA 1.141 62.442 61.300 0.002 0.000 1.357 757 I CB -0.349 37.669 38.000 0.029 0.000 1.051 757 I HN 0.060 nan 8.210 nan 0.000 0.409 758 V N 1.419 121.316 119.914 -0.028 0.000 2.278 758 V HA -0.373 3.759 4.120 0.019 0.000 0.251 758 V C 2.789 178.852 176.094 -0.051 0.000 1.062 758 V CA 2.255 64.528 62.300 -0.045 0.000 1.038 758 V CB -1.167 30.573 31.823 -0.138 0.000 0.646 758 V HN 0.545 nan 8.190 nan 0.000 0.447 759 A N -0.556 122.221 122.820 -0.071 0.000 1.978 759 A HA -0.125 4.206 4.320 0.019 0.000 0.220 759 A C 2.056 179.621 177.584 -0.031 0.000 1.170 759 A CA 1.749 53.754 52.037 -0.054 0.000 0.636 759 A CB -0.491 18.475 19.000 -0.057 0.000 0.810 759 A HN 0.563 nan 8.150 nan 0.000 0.448 760 L N -0.115 121.093 121.223 -0.025 0.000 2.592 760 L HA 0.074 4.426 4.340 0.019 0.000 0.227 760 L C 0.026 176.888 176.870 -0.013 0.000 1.127 760 L CA -0.121 54.708 54.840 -0.018 0.000 0.884 760 L CB -0.135 41.914 42.059 -0.016 0.000 1.065 760 L HN 0.107 nan 8.230 nan 0.000 0.457 761 T N -0.524 114.025 114.554 -0.009 0.000 2.771 761 T HA 0.179 4.540 4.350 0.019 0.000 0.291 761 T C 0.465 175.167 174.700 0.002 0.000 0.954 761 T CA -0.076 62.024 62.100 -0.000 0.000 1.045 761 T CB 1.918 70.796 68.868 0.016 0.000 0.917 761 T HN 0.057 nan 8.240 nan 0.000 0.484 762 S N 0.000 115.701 115.700 0.001 0.000 2.498 762 S HA 0.000 4.481 4.470 0.019 0.000 0.327 762 S CA 0.000 58.201 58.200 0.002 0.000 1.107 762 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 762 S HN 0.000 nan 8.310 nan 0.000 0.517