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 1jpa_1_A DATA FIRST_RESID 602 DATA SEQUENCE KIFIDPFTFE DPNEAVREFA KEIDISCVKI EQVIGAGEFG EVCSGHLKLX DATA SEQUENCE XXREIFVAIK TLKSGYTEKQ RRDFLSEASI MGQFDHPNVI HLEGVVTKST DATA SEQUENCE PVMIITEFME NGSLDSFLRQ NDGQFTVIQL VGMLRGIAAG MKYLADMNYV DATA SEQUENCE HRDLAARNIL VNSNLVCKVS DFXXXXXXXX XXXXXXXXXX XXXXXPIRWT DATA SEQUENCE APEAIQYRKF TSASDVWSYG IVMWEVMSYG ERPYWDMTNQ DVINAIEQDY DATA SEQUENCE RLPPPMDCPS ALHQLMLDCW QKDRNHRPKF GQIVNTLDKM IRNPNSLKA 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 602 K HA 0.000 nan 4.320 nan 0.000 0.191 602 K C 0.000 176.614 176.600 0.023 0.000 0.988 602 K CA 0.000 56.310 56.287 0.039 0.000 0.838 602 K CB 0.000 32.536 32.500 0.060 0.000 1.064 603 I N 1.039 121.630 120.570 0.035 0.000 2.769 603 I HA 0.421 4.431 4.170 -0.267 0.000 0.298 603 I C -1.230 174.937 176.117 0.084 0.000 1.128 603 I CA -1.033 60.303 61.300 0.060 0.000 1.031 603 I CB 1.469 39.496 38.000 0.046 0.000 1.235 603 I HN 0.605 nan 8.210 nan 0.000 0.423 604 F N 8.069 128.030 119.950 0.018 0.000 2.456 604 F HA 0.441 4.821 4.527 -0.246 0.000 0.358 604 F C -0.785 175.015 175.800 -0.001 0.000 1.095 604 F CA -0.244 57.762 58.000 0.010 0.000 1.216 604 F CB 0.524 39.643 39.000 0.199 0.000 1.125 604 F HN 0.099 nan 8.300 nan 0.000 0.549 605 I N 5.930 125.912 120.570 -0.981 0.000 2.382 605 I HA 0.116 4.125 4.170 -0.267 0.000 0.286 605 I C -0.336 175.145 176.117 -1.059 0.000 1.002 605 I CA -0.775 60.094 61.300 -0.718 0.000 1.135 605 I CB 0.850 38.749 38.000 -0.168 0.000 1.288 605 I HN 0.509 nan 8.210 nan 0.000 0.448 606 D N 10.123 130.075 120.400 -0.747 0.000 2.451 606 D HA 0.040 4.520 4.640 -0.267 0.000 0.254 606 D C -1.335 174.979 176.300 0.024 0.000 1.204 606 D CA -1.412 52.397 54.000 -0.319 0.000 0.896 606 D CB 1.413 42.217 40.800 0.006 0.000 1.136 606 D HN 0.274 nan 8.370 nan 0.000 0.499 607 P HA -0.158 nan 4.420 nan 0.000 0.219 607 P C 1.468 179.038 177.300 0.451 0.000 1.146 607 P CA 0.974 64.176 63.100 0.171 0.000 0.808 607 P CB -0.092 31.584 31.700 -0.040 0.000 0.779 608 F N 0.504 120.549 119.950 0.158 0.000 2.802 608 F HA -0.026 4.346 4.527 -0.259 0.000 0.300 608 F C 1.992 177.879 175.800 0.145 0.000 1.168 608 F CA 0.792 58.874 58.000 0.137 0.000 1.433 608 F CB -0.390 38.669 39.000 0.099 0.000 1.115 608 F HN 0.067 nan 8.300 nan 0.000 0.582 609 T N -3.013 111.750 114.554 0.348 0.000 3.081 609 T HA 0.028 4.217 4.350 -0.267 0.000 0.255 609 T C 0.388 175.158 174.700 0.117 0.000 1.113 609 T CA -0.059 62.137 62.100 0.160 0.000 1.082 609 T CB -0.534 68.354 68.868 0.034 0.000 0.939 609 T HN -0.140 nan 8.240 nan 0.000 0.506 610 F N 2.719 122.712 119.950 0.071 0.000 2.484 610 F HA 0.326 4.692 4.527 -0.268 0.000 0.360 610 F C 1.639 177.454 175.800 0.025 0.000 1.101 610 F CA -0.834 57.190 58.000 0.039 0.000 1.251 610 F CB 0.673 39.698 39.000 0.041 0.000 1.132 610 F HN 0.110 nan 8.300 nan 0.000 0.570 611 E N 0.289 120.574 120.200 0.142 0.000 2.160 611 E HA -0.215 3.975 4.350 -0.267 0.000 0.195 611 E C 0.023 176.677 176.600 0.089 0.000 0.991 611 E CA 1.288 57.736 56.400 0.079 0.000 0.810 611 E CB 0.039 29.764 29.700 0.041 0.000 0.742 611 E HN 0.382 nan 8.360 nan 0.000 0.466 612 D N -1.004 119.479 120.400 0.138 0.000 2.440 612 D HA 0.134 4.614 4.640 -0.267 0.000 0.252 612 D C -2.186 174.167 176.300 0.089 0.000 1.180 612 D CA -2.597 51.453 54.000 0.084 0.000 0.894 612 D CB 1.403 42.235 40.800 0.054 0.000 1.111 612 D HN -0.294 nan 8.370 nan 0.000 0.544 613 P HA -0.147 nan 4.420 nan 0.000 0.218 613 P C 0.966 178.226 177.300 -0.067 0.000 1.146 613 P CA 0.845 63.977 63.100 0.054 0.000 0.820 613 P CB 0.294 32.045 31.700 0.085 0.000 0.778 614 N N -0.559 118.109 118.700 -0.054 0.000 2.364 614 N HA -0.163 4.416 4.740 -0.267 0.000 0.183 614 N C 1.688 177.103 175.510 -0.157 0.000 1.022 614 N CA 0.908 53.906 53.050 -0.086 0.000 0.883 614 N CB -0.373 38.085 38.487 -0.048 0.000 0.965 614 N HN 0.235 nan 8.380 nan 0.000 0.438 615 E N 1.534 121.631 120.200 -0.171 0.000 2.110 615 E HA -0.019 4.171 4.350 -0.267 0.000 0.193 615 E C 1.795 178.086 176.600 -0.515 0.000 0.988 615 E CA 1.221 57.490 56.400 -0.218 0.000 0.804 615 E CB -0.310 29.387 29.700 -0.005 0.000 0.745 615 E HN 0.274 nan 8.360 nan 0.000 0.458 616 A N 0.078 122.375 122.820 -0.871 0.000 1.933 616 A HA -0.134 4.025 4.320 -0.267 0.000 0.218 616 A C 2.467 179.756 177.584 -0.492 0.000 1.175 616 A CA 1.635 53.067 52.037 -1.008 0.000 0.628 616 A CB -0.715 17.734 19.000 -0.919 0.000 0.814 616 A HN 0.198 nan 8.150 nan 0.000 0.444 617 V N 1.353 121.077 119.914 -0.317 0.000 2.295 617 V HA -0.313 3.647 4.120 -0.267 0.000 0.246 617 V C 2.703 178.670 176.094 -0.212 0.000 1.049 617 V CA 2.331 64.510 62.300 -0.201 0.000 1.024 617 V CB -1.027 30.710 31.823 -0.143 0.000 0.648 617 V HN 0.834 nan 8.190 nan 0.000 0.447 618 R N 0.721 121.085 120.500 -0.227 0.000 2.148 618 R HA -0.138 4.041 4.340 -0.267 0.000 0.227 618 R C 1.884 178.032 176.300 -0.252 0.000 1.103 618 R CA 1.830 57.815 56.100 -0.192 0.000 0.983 618 R CB -0.477 29.732 30.300 -0.152 0.000 0.874 618 R HN 0.553 nan 8.270 nan 0.000 0.451 619 E N 0.311 120.250 120.200 -0.435 0.000 2.076 619 E HA -0.044 4.146 4.350 -0.267 0.000 0.190 619 E C 1.239 177.503 176.600 -0.560 0.000 0.979 619 E CA 1.056 57.093 56.400 -0.605 0.000 0.807 619 E CB 0.026 29.123 29.700 -1.005 0.000 0.761 619 E HN 0.457 nan 8.360 nan 0.000 0.454 620 F N -0.041 119.815 119.950 -0.156 0.000 2.678 620 F HA 0.353 4.723 4.527 -0.261 0.000 0.305 620 F C 0.630 176.330 175.800 -0.167 0.000 1.090 620 F CA -0.636 57.266 58.000 -0.163 0.000 1.272 620 F CB 0.909 39.781 39.000 -0.214 0.000 1.060 620 F HN -0.150 nan 8.300 nan 0.000 0.576 621 A N 1.255 124.052 122.820 -0.038 0.000 2.356 621 A HA 0.438 4.597 4.320 -0.267 0.000 0.310 621 A C -0.611 176.929 177.584 -0.073 0.000 1.075 621 A CA -0.760 51.235 52.037 -0.070 0.000 0.746 621 A CB 0.981 19.924 19.000 -0.094 0.000 1.221 621 A HN 0.098 nan 8.150 nan 0.000 0.443 622 K N 2.010 122.372 120.400 -0.063 0.000 2.339 622 K HA 0.184 4.343 4.320 -0.267 0.000 0.286 622 K C -0.354 176.220 176.600 -0.045 0.000 1.050 622 K CA -0.136 56.123 56.287 -0.047 0.000 0.956 622 K CB 0.563 33.044 32.500 -0.033 0.000 0.990 622 K HN 0.687 nan 8.250 nan 0.000 0.475 623 E N 5.087 125.263 120.200 -0.040 0.000 2.217 623 E HA 0.114 4.303 4.350 -0.267 0.000 0.279 623 E C -0.884 175.704 176.600 -0.020 0.000 1.068 623 E CA -0.054 56.327 56.400 -0.032 0.000 0.882 623 E CB 0.294 29.976 29.700 -0.031 0.000 1.039 623 E HN 0.450 nan 8.360 nan 0.000 0.418 624 I N 3.797 124.359 120.570 -0.014 0.000 2.359 624 I HA 0.193 4.203 4.170 -0.267 0.000 0.294 624 I C 0.108 176.224 176.117 -0.001 0.000 0.987 624 I CA -1.013 60.283 61.300 -0.006 0.000 1.225 624 I CB 1.529 39.528 38.000 -0.002 0.000 1.366 624 I HN 0.550 nan 8.210 nan 0.000 0.466 625 D N 4.656 125.056 120.400 -0.001 0.000 2.425 625 D HA 0.035 4.515 4.640 -0.267 0.000 0.247 625 D C 1.191 177.493 176.300 0.005 0.000 1.147 625 D CA 0.174 54.174 54.000 0.001 0.000 0.879 625 D CB 1.047 41.846 40.800 -0.001 0.000 1.179 625 D HN 0.506 nan 8.370 nan 0.000 0.456 626 I N 2.844 123.418 120.570 0.008 0.000 2.399 626 I HA -0.283 3.727 4.170 -0.267 0.000 0.254 626 I C 1.798 177.920 176.117 0.007 0.000 1.146 626 I CA 1.367 62.674 61.300 0.011 0.000 1.412 626 I CB -0.049 37.960 38.000 0.014 0.000 1.076 626 I HN 0.515 nan 8.210 nan 0.000 0.432 627 S N -1.009 114.694 115.700 0.004 0.000 2.547 627 S HA -0.142 4.167 4.470 -0.267 0.000 0.235 627 S C 1.691 176.289 174.600 -0.003 0.000 0.980 627 S CA 0.891 59.090 58.200 -0.000 0.000 0.941 627 S CB -1.088 62.110 63.200 -0.002 0.000 0.763 627 S HN 0.599 nan 8.310 nan 0.000 0.532 628 C N 0.771 120.072 119.300 0.000 0.000 2.735 628 C HA 0.421 4.720 4.460 -0.267 0.000 0.271 628 C C 0.854 175.847 174.990 0.004 0.000 1.281 628 C CA -0.591 58.426 59.018 -0.000 0.000 1.719 628 C CB -0.705 27.036 27.740 0.002 0.000 2.024 628 C HN 0.434 nan 8.230 nan 0.000 0.566 629 V N 2.039 121.958 119.914 0.009 0.000 2.439 629 V HA 0.323 4.283 4.120 -0.267 0.000 0.282 629 V C -0.344 175.759 176.094 0.015 0.000 1.039 629 V CA -0.000 62.309 62.300 0.016 0.000 0.913 629 V CB 1.043 32.879 31.823 0.022 0.000 0.983 629 V HN 0.334 nan 8.190 nan 0.000 0.460 630 K N 5.353 125.767 120.400 0.022 0.000 2.604 630 K HA 0.535 4.694 4.320 -0.267 0.000 0.247 630 K C -1.053 175.571 176.600 0.040 0.000 0.956 630 K CA -0.444 55.857 56.287 0.023 0.000 0.896 630 K CB 1.966 34.469 32.500 0.006 0.000 1.131 630 K HN 0.541 nan 8.250 nan 0.000 0.440 631 I N 3.427 124.018 120.570 0.035 0.000 2.452 631 I HA -0.037 3.972 4.170 -0.267 0.000 0.287 631 I C 1.198 177.343 176.117 0.045 0.000 1.079 631 I CA 0.125 61.450 61.300 0.041 0.000 1.387 631 I CB 0.655 38.679 38.000 0.040 0.000 1.404 631 I HN 0.629 nan 8.210 nan 0.000 0.522 632 E N 4.600 124.833 120.200 0.056 0.000 2.083 632 E HA 0.078 4.267 4.350 -0.267 0.000 0.193 632 E C 0.339 176.972 176.600 0.054 0.000 0.950 632 E CA 0.680 57.119 56.400 0.065 0.000 0.849 632 E CB 0.299 30.062 29.700 0.106 0.000 0.827 632 E HN 0.638 nan 8.360 nan 0.000 0.465 633 Q N 0.091 119.922 119.800 0.053 0.000 2.495 633 Q HA 0.402 4.581 4.340 -0.267 0.000 0.287 633 Q C -1.476 174.561 176.000 0.061 0.000 1.078 633 Q CA -0.565 55.271 55.803 0.056 0.000 0.793 633 Q CB 2.644 31.419 28.738 0.061 0.000 1.459 633 Q HN -0.108 nan 8.270 nan 0.000 0.422 634 V N 4.545 124.496 119.914 0.061 0.000 2.385 634 V HA 0.125 4.085 4.120 -0.267 0.000 0.269 634 V C 0.961 177.100 176.094 0.076 0.000 1.043 634 V CA -0.245 62.095 62.300 0.067 0.000 0.906 634 V CB 0.770 32.627 31.823 0.057 0.000 0.995 634 V HN 0.774 nan 8.190 nan 0.000 0.467 635 I N 3.318 123.943 120.570 0.092 0.000 2.315 635 I HA 0.216 4.226 4.170 -0.267 0.000 0.233 635 I C 1.331 177.497 176.117 0.082 0.000 1.067 635 I CA 1.572 62.932 61.300 0.101 0.000 1.376 635 I CB -0.882 37.196 38.000 0.130 0.000 1.143 635 I HN 0.708 nan 8.210 nan 0.000 0.421 636 G N -0.811 108.038 108.800 0.081 0.000 3.086 636 G HA2 0.705 4.505 3.960 -0.267 0.000 0.282 636 G HA3 0.705 4.505 3.960 -0.267 0.000 0.282 636 G C -1.569 173.371 174.900 0.068 0.000 1.343 636 G CA 0.068 45.209 45.100 0.069 0.000 0.895 636 G HN 0.414 nan 8.290 nan 0.000 0.557 637 A N -1.155 121.701 122.820 0.059 0.000 2.324 637 A HA 0.866 5.025 4.320 -0.267 0.000 0.330 637 A C 0.346 177.970 177.584 0.066 0.000 1.165 637 A CA 0.152 52.223 52.037 0.056 0.000 0.813 637 A CB 1.234 20.258 19.000 0.039 0.000 1.197 637 A HN 1.540 nan 8.150 nan 0.000 0.484 638 G N -0.504 108.346 108.800 0.083 0.000 2.537 638 G HA2 0.461 4.261 3.960 -0.267 0.000 0.323 638 G HA3 0.461 4.261 3.960 -0.267 0.000 0.323 638 G C 0.441 175.385 174.900 0.072 0.000 1.207 638 G CA -0.039 45.132 45.100 0.118 0.000 0.976 638 G HN 0.821 nan 8.290 nan 0.000 0.487 639 E N -0.624 119.619 120.200 0.071 0.000 2.150 639 E HA -0.070 4.120 4.350 -0.267 0.000 0.193 639 E C 0.798 177.172 176.600 -0.377 0.000 0.985 639 E CA 1.118 57.417 56.400 -0.169 0.000 0.814 639 E CB -0.051 29.498 29.700 -0.253 0.000 0.752 639 E HN 0.450 nan 8.360 nan 0.000 0.466 640 F N -1.143 118.851 119.950 0.072 0.000 2.682 640 F HA 0.409 4.772 4.527 -0.274 0.000 0.308 640 F C 0.887 176.609 175.800 -0.130 0.000 1.093 640 F CA 0.223 58.204 58.000 -0.033 0.000 1.244 640 F CB 1.673 40.629 39.000 -0.074 0.000 1.052 640 F HN 0.099 nan 8.300 nan 0.000 0.573 641 G N -0.272 108.576 108.800 0.081 0.000 2.399 641 G HA2 0.192 3.991 3.960 -0.267 0.000 0.256 641 G HA3 0.192 3.991 3.960 -0.267 0.000 0.256 641 G C -1.425 173.513 174.900 0.064 0.000 1.236 641 G CA -0.933 44.184 45.100 0.028 0.000 0.914 641 G HN -0.045 nan 8.290 nan 0.000 0.482 642 E N -0.797 119.439 120.200 0.059 0.000 2.283 642 E HA 0.537 4.727 4.350 -0.267 0.000 0.271 642 E C -0.804 175.860 176.600 0.107 0.000 1.031 642 E CA -0.647 55.797 56.400 0.074 0.000 0.868 642 E CB 2.522 32.257 29.700 0.059 0.000 1.094 642 E HN 0.240 nan 8.360 nan 0.000 0.401 643 V N 2.531 122.508 119.914 0.105 0.000 2.357 643 V HA 0.256 4.216 4.120 -0.267 0.000 0.284 643 V C -0.223 175.936 176.094 0.109 0.000 1.018 643 V CA -0.651 61.721 62.300 0.120 0.000 0.841 643 V CB 0.673 32.565 31.823 0.115 0.000 0.991 643 V HN 0.811 nan 8.190 nan 0.000 0.437 644 C N 2.718 122.085 119.300 0.111 0.000 2.822 644 C HA 0.927 5.226 4.460 -0.267 0.000 0.341 644 C C 0.507 175.561 174.990 0.106 0.000 1.301 644 C CA -0.748 58.329 59.018 0.098 0.000 1.706 644 C CB 2.002 29.788 27.740 0.076 0.000 2.178 644 C HN 0.888 nan 8.230 nan 0.000 0.481 645 S N -0.332 115.408 115.700 0.067 0.000 2.600 645 S HA 0.979 5.288 4.470 -0.267 0.000 0.300 645 S C -0.451 174.113 174.600 -0.061 0.000 1.087 645 S CA 0.224 58.410 58.200 -0.022 0.000 0.965 645 S CB 1.831 64.974 63.200 -0.095 0.000 1.089 645 S HN 1.825 nan 8.310 nan 0.000 0.496 646 G N 0.584 109.289 108.800 -0.157 0.000 2.428 646 G HA2 0.533 4.332 3.960 -0.267 0.000 0.305 646 G HA3 0.533 4.332 3.960 -0.267 0.000 0.305 646 G C -2.216 172.517 174.900 -0.279 0.000 1.260 646 G CA -0.786 44.262 45.100 -0.087 0.000 0.853 646 G HN 0.839 nan 8.290 nan 0.000 0.480 647 H N -1.325 117.651 119.070 -0.157 0.000 2.622 647 H HA 0.750 5.147 4.556 -0.264 0.000 0.363 647 H C -0.931 174.327 175.328 -0.116 0.000 1.151 647 H CA -0.541 55.377 56.048 -0.217 0.000 1.184 647 H CB 2.242 31.821 29.762 -0.305 0.000 1.643 647 H HN 0.496 nan 8.280 nan 0.000 0.531 648 L N 1.903 123.131 121.223 0.009 0.000 2.349 648 L HA 0.435 4.614 4.340 -0.267 0.000 0.278 648 L C -0.864 176.009 176.870 0.005 0.000 0.996 648 L CA -0.522 54.324 54.840 0.011 0.000 0.825 648 L CB 1.196 43.265 42.059 0.016 0.000 1.243 648 L HN 0.578 nan 8.230 nan 0.000 0.412 649 K N 6.118 126.519 120.400 0.000 0.000 2.389 649 K HA 0.575 4.735 4.320 -0.267 0.000 0.261 649 K C -1.391 175.207 176.600 -0.002 0.000 1.014 649 K CA -0.483 55.799 56.287 -0.008 0.000 0.920 649 K CB 0.653 33.140 32.500 -0.021 0.000 1.149 649 K HN 0.747 nan 8.250 nan 0.000 0.444 655 E N 5.226 125.417 120.200 -0.015 0.000 2.413 655 E HA 0.221 4.410 4.350 -0.267 0.000 0.263 655 E C -0.238 176.349 176.600 -0.022 0.000 1.015 655 E CA -0.076 56.310 56.400 -0.023 0.000 0.916 655 E CB 0.631 30.300 29.700 -0.051 0.000 0.947 655 E HN 0.472 nan 8.360 nan 0.000 0.440 656 I N -0.055 120.495 120.570 -0.033 0.000 2.969 656 I HA 0.438 4.447 4.170 -0.267 0.000 0.307 656 I C -0.888 175.131 176.117 -0.163 0.000 1.149 656 I CA -1.234 60.045 61.300 -0.034 0.000 1.008 656 I CB 1.270 39.298 38.000 0.046 0.000 1.232 656 I HN 0.313 nan 8.210 nan 0.000 0.435 657 F N 3.376 123.243 119.950 -0.138 0.000 2.471 657 F HA 0.563 4.929 4.527 -0.268 0.000 0.353 657 F C 0.546 176.257 175.800 -0.148 0.000 1.113 657 F CA 0.089 57.868 58.000 -0.369 0.000 1.262 657 F CB 1.555 40.325 39.000 -0.382 0.000 1.146 657 F HN 0.428 nan 8.300 nan 0.000 0.578 658 V N -0.333 119.562 119.914 -0.032 0.000 3.147 658 V HA 0.915 4.874 4.120 -0.267 0.000 0.306 658 V C -0.848 175.322 176.094 0.126 0.000 1.209 658 V CA -1.461 60.903 62.300 0.106 0.000 1.023 658 V CB 1.197 33.056 31.823 0.061 0.000 1.059 658 V HN 0.929 nan 8.190 nan 0.000 0.435 659 A N 2.687 125.646 122.820 0.231 0.000 2.301 659 A HA 0.927 5.087 4.320 -0.267 0.000 0.312 659 A C -0.539 177.125 177.584 0.134 0.000 1.182 659 A CA -0.634 51.544 52.037 0.236 0.000 0.826 659 A CB 0.454 19.598 19.000 0.240 0.000 1.134 659 A HN 0.941 nan 8.150 nan 0.000 0.501 660 I N 1.955 122.597 120.570 0.120 0.000 2.478 660 I HA 0.313 4.323 4.170 -0.267 0.000 0.287 660 I C -0.277 175.919 176.117 0.132 0.000 1.042 660 I CA -0.369 60.994 61.300 0.104 0.000 1.067 660 I CB 2.165 40.213 38.000 0.080 0.000 1.233 660 I HN 0.590 nan 8.210 nan 0.000 0.431 661 K N 4.407 124.907 120.400 0.167 0.000 2.206 661 K HA 0.598 4.757 4.320 -0.267 0.000 0.264 661 K C -0.409 176.382 176.600 0.318 0.000 0.967 661 K CA -0.567 55.876 56.287 0.261 0.000 0.844 661 K CB 2.180 34.877 32.500 0.328 0.000 1.099 661 K HN 0.688 nan 8.250 nan 0.000 0.441 662 T N -0.200 114.467 114.554 0.189 0.000 2.912 662 T HA 0.460 4.649 4.350 -0.267 0.000 0.288 662 T C -0.691 173.869 174.700 -0.234 0.000 1.030 662 T CA -0.994 61.129 62.100 0.039 0.000 1.020 662 T CB 1.242 70.127 68.868 0.029 0.000 1.056 662 T HN 0.273 nan 8.240 nan 0.000 0.480 663 L N 2.906 123.872 121.223 -0.428 0.000 2.272 663 L HA 0.424 4.604 4.340 -0.267 0.000 0.289 663 L C 0.433 177.201 176.870 -0.170 0.000 1.032 663 L CA -0.713 53.761 54.840 -0.611 0.000 0.810 663 L CB 0.677 42.215 42.059 -0.868 0.000 1.205 663 L HN 0.851 nan 8.230 nan 0.000 0.422 664 K N 3.219 123.576 120.400 -0.070 0.000 2.511 664 K HA 0.161 4.321 4.320 -0.267 0.000 0.280 664 K C 0.086 176.763 176.600 0.128 0.000 1.008 664 K CA 0.235 56.541 56.287 0.032 0.000 1.050 664 K CB -0.067 32.454 32.500 0.035 0.000 0.889 664 K HN 0.731 nan 8.250 nan 0.000 0.484 665 S N 2.128 117.886 115.700 0.096 0.000 2.563 665 S HA 0.287 4.597 4.470 -0.267 0.000 0.284 665 S C 1.125 175.731 174.600 0.010 0.000 1.331 665 S CA -0.166 58.081 58.200 0.078 0.000 1.047 665 S CB 0.636 63.851 63.200 0.026 0.000 0.859 665 S HN 1.347 nan 8.310 nan 0.000 0.514 666 G N 0.761 109.481 108.800 -0.134 0.000 2.137 666 G HA2 -0.218 3.582 3.960 -0.267 0.000 0.237 666 G HA3 -0.218 3.582 3.960 -0.267 0.000 0.237 666 G C -0.200 174.622 174.900 -0.130 0.000 1.002 666 G CA 0.164 45.168 45.100 -0.161 0.000 0.702 666 G HN 1.485 nan 8.290 nan 0.000 0.515 667 Y N 1.025 121.325 120.300 -0.000 0.000 2.397 667 Y HA 0.644 5.035 4.550 -0.265 0.000 0.335 667 Y C 0.949 176.864 175.900 0.025 0.000 1.213 667 Y CA -0.735 57.374 58.100 0.016 0.000 1.391 667 Y CB 0.132 38.595 38.460 0.005 0.000 1.293 667 Y HN 0.453 nan 8.280 nan 0.000 0.557 668 T N -1.115 113.586 114.554 0.245 0.000 2.847 668 T HA 0.175 4.365 4.350 -0.267 0.000 0.279 668 T C 0.836 175.695 174.700 0.265 0.000 0.984 668 T CA -0.141 62.059 62.100 0.168 0.000 0.988 668 T CB 1.385 70.323 68.868 0.117 0.000 1.040 668 T HN 0.832 nan 8.240 nan 0.000 0.528 669 E N 0.597 120.897 120.200 0.167 0.000 2.085 669 E HA -0.174 4.015 4.350 -0.267 0.000 0.194 669 E C 2.066 178.739 176.600 0.122 0.000 0.994 669 E CA 1.765 58.254 56.400 0.147 0.000 0.801 669 E CB -0.283 29.465 29.700 0.080 0.000 0.743 669 E HN 0.779 nan 8.360 nan 0.000 0.453 670 K N -0.186 120.280 120.400 0.109 0.000 2.057 670 K HA -0.183 3.977 4.320 -0.267 0.000 0.206 670 K C 2.260 178.965 176.600 0.175 0.000 1.050 670 K CA 1.530 57.880 56.287 0.106 0.000 0.935 670 K CB -0.086 32.469 32.500 0.093 0.000 0.715 670 K HN 0.185 nan 8.250 nan 0.000 0.439 671 Q N 0.067 120.006 119.800 0.232 0.000 2.135 671 Q HA -0.193 3.986 4.340 -0.267 0.000 0.204 671 Q C 2.255 178.347 176.000 0.154 0.000 0.981 671 Q CA 1.605 57.620 55.803 0.353 0.000 0.856 671 Q CB -0.136 28.825 28.738 0.371 0.000 0.902 671 Q HN 0.302 nan 8.270 nan 0.000 0.425 672 R N 0.942 121.477 120.500 0.057 0.000 2.075 672 R HA -0.139 4.040 4.340 -0.267 0.000 0.232 672 R C 2.286 178.564 176.300 -0.036 0.000 1.126 672 R CA 1.320 57.343 56.100 -0.128 0.000 0.963 672 R CB -0.062 30.123 30.300 -0.192 0.000 0.858 672 R HN 0.085 nan 8.270 nan 0.000 0.435 673 R N 0.357 120.873 120.500 0.028 0.000 2.070 673 R HA -0.142 4.038 4.340 -0.267 0.000 0.233 673 R C 1.500 177.860 176.300 0.101 0.000 1.137 673 R CA 2.197 58.336 56.100 0.064 0.000 0.945 673 R CB -0.230 30.107 30.300 0.060 0.000 0.845 673 R HN 0.259 nan 8.270 nan 0.000 0.430 674 D N -0.040 120.431 120.400 0.118 0.000 2.117 674 D HA -0.192 4.287 4.640 -0.267 0.000 0.197 674 D C 1.604 177.716 176.300 -0.314 0.000 0.987 674 D CA 1.062 55.128 54.000 0.110 0.000 0.829 674 D CB -0.383 40.618 40.800 0.334 0.000 0.961 674 D HN 0.203 nan 8.370 nan 0.000 0.460 675 F N 1.488 120.868 119.950 -0.949 0.000 2.069 675 F HA -0.137 4.233 4.527 -0.263 0.000 0.298 675 F C 2.093 177.621 175.800 -0.453 0.000 1.113 675 F CA 1.270 58.606 58.000 -1.106 0.000 1.214 675 F CB -0.439 37.983 39.000 -0.962 0.000 0.978 675 F HN -0.124 nan 8.300 nan 0.000 0.474 676 L N 0.278 121.307 121.223 -0.323 0.000 2.362 676 L HA -0.143 4.037 4.340 -0.267 0.000 0.219 676 L C 2.581 179.303 176.870 -0.247 0.000 1.134 676 L CA 1.024 55.673 54.840 -0.319 0.000 0.807 676 L CB -0.933 41.050 42.059 -0.128 0.000 0.927 676 L HN 0.353 nan 8.230 nan 0.000 0.447 677 S N -0.564 115.028 115.700 -0.180 0.000 2.399 677 S HA -0.264 4.046 4.470 -0.267 0.000 0.231 677 S C 1.802 176.295 174.600 -0.179 0.000 1.022 677 S CA 1.283 59.392 58.200 -0.151 0.000 0.983 677 S CB -0.281 62.809 63.200 -0.184 0.000 0.803 677 S HN 0.562 nan 8.310 nan 0.000 0.480 678 E N 1.730 121.801 120.200 -0.216 0.000 2.085 678 E HA -0.178 4.011 4.350 -0.267 0.000 0.194 678 E C 2.064 178.558 176.600 -0.176 0.000 0.994 678 E CA 1.239 57.549 56.400 -0.150 0.000 0.801 678 E CB -0.520 29.068 29.700 -0.187 0.000 0.743 678 E HN 0.717 nan 8.360 nan 0.000 0.453 679 A N 0.722 123.396 122.820 -0.243 0.000 1.930 679 A HA -0.114 4.045 4.320 -0.267 0.000 0.215 679 A C 2.294 179.764 177.584 -0.189 0.000 1.176 679 A CA 1.470 53.377 52.037 -0.217 0.000 0.632 679 A CB -0.540 18.326 19.000 -0.224 0.000 0.819 679 A HN 0.431 nan 8.150 nan 0.000 0.445 680 S N -0.267 115.338 115.700 -0.158 0.000 2.447 680 S HA -0.027 4.283 4.470 -0.267 0.000 0.233 680 S C 1.724 176.215 174.600 -0.181 0.000 1.006 680 S CA 1.265 59.417 58.200 -0.080 0.000 0.957 680 S CB -0.542 62.614 63.200 -0.073 0.000 0.773 680 S HN 0.493 nan 8.310 nan 0.000 0.507 681 I N 0.617 121.034 120.570 -0.255 0.000 2.364 681 I HA 0.037 4.046 4.170 -0.267 0.000 0.241 681 I C 2.694 178.294 176.117 -0.861 0.000 1.082 681 I CA 0.991 62.051 61.300 -0.400 0.000 1.401 681 I CB -0.346 37.545 38.000 -0.182 0.000 1.126 681 I HN 0.282 nan 8.210 nan 0.000 0.429 682 M N 1.111 120.324 119.600 -0.645 0.000 2.144 682 M HA -0.191 4.129 4.480 -0.267 0.000 0.260 682 M C 2.023 178.001 176.300 -0.537 0.000 1.067 682 M CA 2.296 57.212 55.300 -0.641 0.000 1.095 682 M CB -0.491 31.940 32.600 -0.282 0.000 1.365 682 M HN 0.318 nan 8.290 nan 0.000 0.406 683 G N -0.509 108.046 108.800 -0.409 0.000 2.535 683 G HA2 -0.201 3.598 3.960 -0.267 0.000 0.218 683 G HA3 -0.201 3.598 3.960 -0.267 0.000 0.218 683 G C 1.173 175.895 174.900 -0.295 0.000 1.122 683 G CA 0.447 45.389 45.100 -0.264 0.000 0.769 683 G HN 0.631 nan 8.290 nan 0.000 0.549 684 Q N -0.871 118.546 119.800 -0.638 0.000 2.392 684 Q HA 0.222 4.401 4.340 -0.267 0.000 0.203 684 Q C -0.154 175.647 176.000 -0.332 0.000 0.917 684 Q CA -0.080 55.334 55.803 -0.647 0.000 0.939 684 Q CB 0.341 28.469 28.738 -1.016 0.000 1.063 684 Q HN 0.548 nan 8.270 nan 0.000 0.516 685 F N 0.358 120.225 119.950 -0.138 0.000 2.425 685 F HA 0.346 4.720 4.527 -0.254 0.000 0.331 685 F C 0.107 175.905 175.800 -0.002 0.000 1.085 685 F CA -1.233 56.775 58.000 0.013 0.000 1.028 685 F CB 1.308 40.236 39.000 -0.120 0.000 1.177 685 F HN -0.186 nan 8.300 nan 0.000 0.487 686 D N 1.862 122.385 120.400 0.205 0.000 2.381 686 D HA 0.137 4.617 4.640 -0.267 0.000 0.245 686 D C -1.523 174.631 176.300 -0.243 0.000 1.297 686 D CA -0.135 53.881 54.000 0.027 0.000 0.931 686 D CB 0.300 41.152 40.800 0.086 0.000 1.334 686 D HN 0.544 nan 8.370 nan 0.000 0.535 687 H N 2.482 121.296 119.070 -0.426 0.000 2.974 687 H HA 0.305 4.703 4.556 -0.263 0.000 0.366 687 H C -2.191 172.976 175.328 -0.268 0.000 1.155 687 H CA -1.468 54.259 56.048 -0.535 0.000 1.186 687 H CB 2.502 31.622 29.762 -1.070 0.000 1.799 687 H HN 0.011 nan 8.280 nan 0.000 0.541 688 P HA -0.100 nan 4.420 nan 0.000 0.217 688 P C 0.433 177.722 177.300 -0.018 0.000 1.148 688 P CA 1.206 64.166 63.100 -0.234 0.000 0.828 688 P CB 0.371 31.878 31.700 -0.323 0.000 0.783 689 N N -0.954 117.891 118.700 0.241 0.000 2.321 689 N HA 0.125 4.705 4.740 -0.267 0.000 0.242 689 N C -0.673 174.882 175.510 0.074 0.000 1.141 689 N CA 0.159 53.291 53.050 0.138 0.000 0.864 689 N CB 1.116 39.676 38.487 0.122 0.000 1.100 689 N HN 0.021 nan 8.380 nan 0.000 0.510 690 V N 1.981 121.945 119.914 0.083 0.000 2.531 690 V HA 0.310 4.269 4.120 -0.267 0.000 0.301 690 V C 0.258 176.434 176.094 0.137 0.000 1.034 690 V CA -0.901 61.461 62.300 0.104 0.000 0.865 690 V CB 2.562 34.397 31.823 0.020 0.000 0.995 690 V HN 0.064 nan 8.190 nan 0.000 0.424 691 I N 3.683 124.373 120.570 0.201 0.000 2.906 691 I HA -0.045 3.965 4.170 -0.267 0.000 0.302 691 I C 0.518 176.730 176.117 0.159 0.000 1.220 691 I CA 0.618 62.020 61.300 0.169 0.000 1.441 691 I CB -0.438 37.674 38.000 0.187 0.000 1.336 691 I HN 0.744 nan 8.210 nan 0.000 0.565 692 H N 6.250 125.344 119.070 0.039 0.000 2.646 692 H HA 0.390 4.782 4.556 -0.272 0.000 0.325 692 H C -0.711 174.627 175.328 0.017 0.000 1.075 692 H CA -0.509 55.549 56.048 0.017 0.000 1.421 692 H CB 1.030 30.795 29.762 0.005 0.000 1.461 692 H HN 0.473 nan 8.280 nan 0.000 0.525 693 L N 4.897 125.786 121.223 -0.555 0.000 2.276 693 L HA 0.238 4.417 4.340 -0.267 0.000 0.286 693 L C 0.732 177.258 176.870 -0.574 0.000 1.061 693 L CA 0.111 54.706 54.840 -0.409 0.000 0.807 693 L CB 1.164 43.050 42.059 -0.289 0.000 1.177 693 L HN 0.757 nan 8.230 nan 0.000 0.429 694 E N 3.445 123.501 120.200 -0.239 0.000 2.075 694 E HA 0.318 4.508 4.350 -0.267 0.000 0.190 694 E C 0.634 177.182 176.600 -0.088 0.000 0.969 694 E CA 0.853 57.194 56.400 -0.098 0.000 0.815 694 E CB 0.326 30.039 29.700 0.021 0.000 0.776 694 E HN 0.884 nan 8.360 nan 0.000 0.457 695 G N -0.385 108.363 108.800 -0.086 0.000 2.323 695 G HA2 0.335 4.134 3.960 -0.267 0.000 0.291 695 G HA3 0.335 4.134 3.960 -0.267 0.000 0.291 695 G C -1.298 173.564 174.900 -0.062 0.000 1.278 695 G CA -0.258 44.799 45.100 -0.071 0.000 0.860 695 G HN 0.188 nan 8.290 nan 0.000 0.504 696 V N -2.989 116.894 119.914 -0.052 0.000 3.130 696 V HA 0.921 4.881 4.120 -0.267 0.000 0.310 696 V C -0.708 175.377 176.094 -0.014 0.000 1.158 696 V CA -1.136 61.140 62.300 -0.039 0.000 1.029 696 V CB 1.699 33.483 31.823 -0.065 0.000 1.057 696 V HN 1.158 nan 8.190 nan 0.000 0.436 697 V N 2.139 122.058 119.914 0.009 0.000 2.376 697 V HA 0.570 4.529 4.120 -0.267 0.000 0.287 697 V C 0.879 176.985 176.094 0.019 0.000 1.015 697 V CA 0.579 62.888 62.300 0.015 0.000 0.834 697 V CB 0.968 32.808 31.823 0.027 0.000 1.001 697 V HN 1.230 nan 8.190 nan 0.000 0.428 698 T N 0.121 114.679 114.554 0.006 0.000 2.969 698 T HA 0.174 4.363 4.350 -0.267 0.000 0.258 698 T C 0.960 175.669 174.700 0.015 0.000 0.962 698 T CA -0.210 61.893 62.100 0.006 0.000 0.903 698 T CB 0.093 68.955 68.868 -0.011 0.000 1.177 698 T HN 0.421 nan 8.240 nan 0.000 0.511 699 K N 1.611 122.018 120.400 0.011 0.000 2.504 699 K HA 0.432 4.591 4.320 -0.267 0.000 0.199 699 K C -0.422 176.191 176.600 0.022 0.000 1.028 699 K CA -0.153 56.143 56.287 0.015 0.000 1.164 699 K CB 0.291 32.794 32.500 0.005 0.000 0.877 699 K HN 0.206 nan 8.250 nan 0.000 0.508 700 S N -0.771 114.947 115.700 0.029 0.000 2.615 700 S HA 0.317 4.627 4.470 -0.267 0.000 0.269 700 S C -0.855 173.772 174.600 0.046 0.000 1.161 700 S CA -0.866 57.354 58.200 0.033 0.000 0.817 700 S CB 2.188 65.402 63.200 0.024 0.000 1.131 700 S HN -0.041 nan 8.310 nan 0.000 0.467 701 T N 3.622 118.205 114.554 0.048 0.000 2.823 701 T HA 0.656 4.845 4.350 -0.267 0.000 0.279 701 T C -2.373 172.354 174.700 0.045 0.000 0.998 701 T CA -0.984 61.152 62.100 0.061 0.000 0.994 701 T CB 1.077 69.985 68.868 0.066 0.000 0.960 701 T HN 0.454 nan 8.240 nan 0.000 0.448 702 P HA 0.425 nan 4.420 nan 0.000 0.284 702 P C -0.608 176.713 177.300 0.034 0.000 1.258 702 P CA -0.551 62.579 63.100 0.050 0.000 0.824 702 P CB 0.733 32.454 31.700 0.035 0.000 1.038 703 V N 2.746 122.663 119.914 0.004 0.000 2.673 703 V HA 0.099 4.058 4.120 -0.267 0.000 0.303 703 V C 0.828 176.970 176.094 0.079 0.000 1.046 703 V CA 0.699 63.001 62.300 0.003 0.000 1.126 703 V CB -0.409 31.350 31.823 -0.108 0.000 0.934 703 V HN 0.546 nan 8.190 nan 0.000 0.487 704 M N 5.212 124.900 119.600 0.147 0.000 2.575 704 M HA 0.627 4.947 4.480 -0.267 0.000 0.284 704 M C -1.239 175.151 176.300 0.150 0.000 1.253 704 M CA -0.505 54.917 55.300 0.203 0.000 0.861 704 M CB 2.842 35.509 32.600 0.112 0.000 1.733 704 M HN 0.327 nan 8.290 nan 0.000 0.462 705 I N 2.904 123.545 120.570 0.117 0.000 2.466 705 I HA 0.454 4.463 4.170 -0.267 0.000 0.289 705 I C -1.086 175.037 176.117 0.010 0.000 1.026 705 I CA -0.812 60.464 61.300 -0.040 0.000 1.078 705 I CB 1.847 39.708 38.000 -0.232 0.000 1.249 705 I HN 0.455 nan 8.210 nan 0.000 0.429 706 I N 5.383 125.949 120.570 -0.007 0.000 2.362 706 I HA 0.434 4.443 4.170 -0.267 0.000 0.289 706 I C 0.355 176.476 176.117 0.006 0.000 0.994 706 I CA -0.294 61.017 61.300 0.019 0.000 1.158 706 I CB 1.350 39.362 38.000 0.020 0.000 1.315 706 I HN 0.576 nan 8.210 nan 0.000 0.451 707 T N 1.675 116.256 114.554 0.046 0.000 2.907 707 T HA 0.526 4.715 4.350 -0.267 0.000 0.290 707 T C -0.212 174.562 174.700 0.123 0.000 1.066 707 T CA -0.961 61.172 62.100 0.054 0.000 1.012 707 T CB 2.081 70.982 68.868 0.054 0.000 1.184 707 T HN 0.612 nan 8.240 nan 0.000 0.522 708 E N 0.647 120.938 120.200 0.152 0.000 2.415 708 E HA 0.191 4.380 4.350 -0.267 0.000 0.262 708 E C -1.079 175.637 176.600 0.193 0.000 1.038 708 E CA -0.756 55.753 56.400 0.183 0.000 0.921 708 E CB 0.291 30.090 29.700 0.164 0.000 0.950 708 E HN 0.496 nan 8.360 nan 0.000 0.438 709 F N 3.470 123.450 119.950 0.050 0.000 2.412 709 F HA 0.232 4.605 4.527 -0.258 0.000 0.348 709 F C -0.369 175.421 175.800 -0.017 0.000 1.102 709 F CA -0.886 57.129 58.000 0.024 0.000 1.196 709 F CB 0.967 39.996 39.000 0.048 0.000 1.144 709 F HN 0.398 nan 8.300 nan 0.000 0.541 710 M N 6.410 125.570 119.600 -0.733 0.000 2.006 710 M HA 0.188 4.508 4.480 -0.267 0.000 0.314 710 M C 0.913 176.649 176.300 -0.940 0.000 0.926 710 M CA -0.185 54.741 55.300 -0.624 0.000 0.906 710 M CB 1.030 33.423 32.600 -0.344 0.000 1.422 710 M HN 0.687 nan 8.290 nan 0.000 0.397 711 E N 1.181 120.844 120.200 -0.895 0.000 2.130 711 E HA -0.203 3.987 4.350 -0.267 0.000 0.196 711 E C 0.694 177.064 176.600 -0.383 0.000 0.998 711 E CA 1.236 57.249 56.400 -0.644 0.000 0.806 711 E CB 0.260 29.779 29.700 -0.302 0.000 0.738 711 E HN 0.607 nan 8.360 nan 0.000 0.459 712 N N 0.105 118.562 118.700 -0.405 0.000 2.461 712 N HA 0.021 4.601 4.740 -0.267 0.000 0.188 712 N C 0.867 176.200 175.510 -0.294 0.000 1.134 712 N CA 0.811 53.620 53.050 -0.402 0.000 0.878 712 N CB 0.633 38.552 38.487 -0.947 0.000 0.972 712 N HN 0.205 nan 8.380 nan 0.000 0.456 713 G N 0.642 109.277 108.800 -0.275 0.000 2.574 713 G HA2 -0.304 3.496 3.960 -0.267 0.000 0.282 713 G HA3 -0.304 3.496 3.960 -0.267 0.000 0.282 713 G C -0.315 174.515 174.900 -0.116 0.000 1.257 713 G CA -0.051 44.954 45.100 -0.157 0.000 0.956 713 G HN 0.282 nan 8.290 nan 0.000 0.560 714 S N 0.303 115.986 115.700 -0.029 0.000 2.533 714 S HA 0.259 4.569 4.470 -0.267 0.000 0.282 714 S C 1.530 176.167 174.600 0.062 0.000 1.304 714 S CA 0.145 58.345 58.200 0.000 0.000 1.063 714 S CB 1.402 64.614 63.200 0.019 0.000 0.881 714 S HN 1.092 nan 8.310 nan 0.000 0.493 715 L N 4.025 125.274 121.223 0.044 0.000 2.042 715 L HA -0.166 4.014 4.340 -0.267 0.000 0.210 715 L C 2.207 179.184 176.870 0.179 0.000 1.076 715 L CA 2.094 57.006 54.840 0.120 0.000 0.749 715 L CB -0.788 41.301 42.059 0.049 0.000 0.893 715 L HN 0.857 nan 8.230 nan 0.000 0.432 716 D N -1.708 118.766 120.400 0.124 0.000 2.097 716 D HA -0.184 4.296 4.640 -0.267 0.000 0.195 716 D C 1.847 178.238 176.300 0.152 0.000 0.989 716 D CA 1.733 55.816 54.000 0.137 0.000 0.827 716 D CB -0.631 40.246 40.800 0.129 0.000 0.966 716 D HN 0.379 nan 8.370 nan 0.000 0.456 717 S N -0.062 115.726 115.700 0.146 0.000 2.368 717 S HA -0.086 4.224 4.470 -0.267 0.000 0.225 717 S C 1.555 176.270 174.600 0.192 0.000 1.030 717 S CA 0.774 59.060 58.200 0.144 0.000 0.999 717 S CB -0.661 62.613 63.200 0.122 0.000 0.844 717 S HN 0.336 nan 8.310 nan 0.000 0.459 718 F N 2.466 122.459 119.950 0.072 0.000 2.095 718 F HA -0.075 4.292 4.527 -0.267 0.000 0.298 718 F C 1.773 177.678 175.800 0.175 0.000 1.104 718 F CA 1.234 59.295 58.000 0.100 0.000 1.232 718 F CB -0.483 38.562 39.000 0.075 0.000 0.987 718 F HN 0.100 nan 8.300 nan 0.000 0.475 719 L N -0.286 121.015 121.223 0.129 0.000 2.093 719 L HA -0.157 4.023 4.340 -0.267 0.000 0.208 719 L C 2.678 179.624 176.870 0.125 0.000 1.085 719 L CA 1.163 56.081 54.840 0.130 0.000 0.755 719 L CB -0.591 41.576 42.059 0.180 0.000 0.904 719 L HN 0.057 nan 8.230 nan 0.000 0.435 720 R N -0.063 120.493 120.500 0.094 0.000 2.092 720 R HA -0.156 4.024 4.340 -0.267 0.000 0.231 720 R C 2.064 178.355 176.300 -0.015 0.000 1.119 720 R CA 1.161 57.295 56.100 0.058 0.000 0.970 720 R CB -0.155 30.189 30.300 0.073 0.000 0.864 720 R HN 0.506 nan 8.270 nan 0.000 0.440 721 Q N -0.234 119.547 119.800 -0.031 0.000 2.482 721 Q HA 0.036 4.215 4.340 -0.267 0.000 0.209 721 Q C 0.176 176.078 176.000 -0.164 0.000 0.961 721 Q CA 0.477 56.240 55.803 -0.066 0.000 0.945 721 Q CB 0.378 29.109 28.738 -0.012 0.000 1.012 721 Q HN 0.240 nan 8.270 nan 0.000 0.515 722 N N 1.190 119.747 118.700 -0.239 0.000 2.588 722 N HA 0.032 4.611 4.740 -0.267 0.000 0.298 722 N C -1.290 173.947 175.510 -0.455 0.000 1.718 722 N CA -0.077 52.737 53.050 -0.392 0.000 0.888 722 N CB 0.767 38.897 38.487 -0.595 0.000 1.389 722 N HN 0.130 nan 8.380 nan 0.000 0.491 723 D N 0.181 120.334 120.400 -0.413 0.000 2.487 723 D HA 0.125 4.604 4.640 -0.267 0.000 0.243 723 D C 1.425 177.141 176.300 -0.973 0.000 1.154 723 D CA 1.546 55.130 54.000 -0.693 0.000 0.876 723 D CB 0.342 40.927 40.800 -0.359 0.000 1.161 723 D HN 0.497 nan 8.370 nan 0.000 0.478 724 G N 3.713 111.378 108.800 -1.891 0.000 2.180 724 G HA2 -0.330 3.469 3.960 -0.267 0.000 0.263 724 G HA3 -0.330 3.469 3.960 -0.267 0.000 0.263 724 G C 0.953 175.512 174.900 -0.567 0.000 0.989 724 G CA 0.518 44.997 45.100 -1.035 0.000 0.692 724 G HN 0.564 nan 8.290 nan 0.000 0.526 725 Q N -1.185 118.207 119.800 -0.680 0.000 2.425 725 Q HA 0.279 4.458 4.340 -0.267 0.000 0.204 725 Q C 0.840 176.492 176.000 -0.580 0.000 0.933 725 Q CA 0.593 56.015 55.803 -0.635 0.000 0.939 725 Q CB 0.187 28.416 28.738 -0.847 0.000 1.044 725 Q HN 0.650 nan 8.270 nan 0.000 0.513 726 F N 0.471 120.507 119.950 0.143 0.000 2.483 726 F HA 0.291 4.662 4.527 -0.260 0.000 0.329 726 F C 1.151 177.015 175.800 0.106 0.000 1.064 726 F CA -1.218 56.858 58.000 0.127 0.000 0.986 726 F CB 0.988 40.072 39.000 0.140 0.000 1.218 726 F HN -0.264 nan 8.300 nan 0.000 0.484 727 T N -1.789 112.932 114.554 0.279 0.000 2.828 727 T HA 0.212 4.402 4.350 -0.267 0.000 0.290 727 T C 0.946 175.728 174.700 0.136 0.000 1.019 727 T CA -0.793 61.400 62.100 0.155 0.000 1.031 727 T CB 1.229 70.162 68.868 0.107 0.000 1.001 727 T HN 0.346 nan 8.240 nan 0.000 0.531 728 V N 1.410 121.374 119.914 0.084 0.000 2.343 728 V HA -0.113 3.846 4.120 -0.267 0.000 0.247 728 V C 2.607 178.720 176.094 0.032 0.000 1.051 728 V CA 1.220 63.550 62.300 0.051 0.000 1.036 728 V CB -0.836 31.007 31.823 0.033 0.000 0.654 728 V HN 0.780 nan 8.190 nan 0.000 0.451 729 I N -0.094 120.497 120.570 0.035 0.000 2.361 729 I HA -0.234 3.775 4.170 -0.267 0.000 0.251 729 I C 2.537 178.662 176.117 0.013 0.000 1.133 729 I CA 1.598 62.910 61.300 0.021 0.000 1.413 729 I CB -0.942 37.072 38.000 0.022 0.000 1.073 729 I HN 0.478 nan 8.210 nan 0.000 0.424 730 Q N 0.104 119.922 119.800 0.030 0.000 2.079 730 Q HA -0.126 4.054 4.340 -0.267 0.000 0.200 730 Q C 2.419 178.382 176.000 -0.063 0.000 0.974 730 Q CA 1.132 56.931 55.803 -0.008 0.000 0.840 730 Q CB -0.020 28.739 28.738 0.035 0.000 0.898 730 Q HN 0.458 nan 8.270 nan 0.000 0.430 731 L N -0.120 121.081 121.223 -0.037 0.000 2.046 731 L HA -0.167 4.013 4.340 -0.267 0.000 0.208 731 L C 2.321 179.151 176.870 -0.065 0.000 1.077 731 L CA 0.694 55.483 54.840 -0.085 0.000 0.747 731 L CB -0.435 41.570 42.059 -0.090 0.000 0.896 731 L HN 0.092 nan 8.230 nan 0.000 0.432 732 V N 0.283 120.177 119.914 -0.034 0.000 2.407 732 V HA -0.202 3.758 4.120 -0.267 0.000 0.248 732 V C 2.606 178.694 176.094 -0.010 0.000 1.055 732 V CA 1.932 64.223 62.300 -0.016 0.000 1.049 732 V CB -1.188 30.633 31.823 -0.005 0.000 0.662 732 V HN 0.579 nan 8.190 nan 0.000 0.455 733 G N -0.749 108.037 108.800 -0.023 0.000 2.432 733 G HA2 -0.246 3.554 3.960 -0.267 0.000 0.219 733 G HA3 -0.246 3.554 3.960 -0.267 0.000 0.219 733 G C 1.599 176.480 174.900 -0.031 0.000 1.135 733 G CA 0.950 46.036 45.100 -0.024 0.000 0.767 733 G HN 0.446 nan 8.290 nan 0.000 0.550 734 M N -0.189 119.378 119.600 -0.055 0.000 2.156 734 M HA 0.149 4.469 4.480 -0.267 0.000 0.264 734 M C 2.477 178.773 176.300 -0.006 0.000 1.067 734 M CA 0.941 56.207 55.300 -0.058 0.000 1.131 734 M CB -0.293 32.248 32.600 -0.098 0.000 1.368 734 M HN 0.114 nan 8.290 nan 0.000 0.416 735 L N -0.420 120.809 121.223 0.010 0.000 2.141 735 L HA -0.174 4.006 4.340 -0.267 0.000 0.209 735 L C 2.657 179.629 176.870 0.170 0.000 1.094 735 L CA 0.867 55.762 54.840 0.092 0.000 0.763 735 L CB -0.607 41.489 42.059 0.062 0.000 0.908 735 L HN 0.268 nan 8.230 nan 0.000 0.437 736 R N 0.926 121.477 120.500 0.085 0.000 2.066 736 R HA -0.092 4.088 4.340 -0.267 0.000 0.232 736 R C 2.161 178.491 176.300 0.050 0.000 1.131 736 R CA 1.837 57.974 56.100 0.062 0.000 0.955 736 R CB -1.228 29.090 30.300 0.030 0.000 0.851 736 R HN 0.203 nan 8.270 nan 0.000 0.432 737 G N 0.718 109.539 108.800 0.035 0.000 2.440 737 G HA2 -0.203 3.597 3.960 -0.267 0.000 0.218 737 G HA3 -0.203 3.597 3.960 -0.267 0.000 0.218 737 G C 1.586 176.503 174.900 0.028 0.000 1.154 737 G CA 1.119 46.236 45.100 0.028 0.000 0.767 737 G HN 0.364 nan 8.290 nan 0.000 0.552 738 I N 1.269 121.874 120.570 0.059 0.000 2.252 738 I HA -0.143 3.867 4.170 -0.267 0.000 0.245 738 I C 3.272 179.401 176.117 0.020 0.000 1.102 738 I CA 0.950 62.295 61.300 0.075 0.000 1.385 738 I CB -0.203 37.907 38.000 0.183 0.000 1.064 738 I HN 0.242 nan 8.210 nan 0.000 0.414 739 A N 0.711 123.555 122.820 0.039 0.000 1.933 739 A HA -0.121 4.038 4.320 -0.267 0.000 0.218 739 A C 2.526 179.996 177.584 -0.190 0.000 1.175 739 A CA 1.739 53.652 52.037 -0.208 0.000 0.628 739 A CB -0.707 18.168 19.000 -0.209 0.000 0.814 739 A HN 0.431 nan 8.150 nan 0.000 0.444 740 A N -0.419 122.345 122.820 -0.092 0.000 1.873 740 A HA 0.156 4.315 4.320 -0.267 0.000 0.215 740 A C 2.414 179.820 177.584 -0.297 0.000 1.186 740 A CA 1.827 53.817 52.037 -0.079 0.000 0.616 740 A CB -1.371 17.675 19.000 0.076 0.000 0.823 740 A HN 0.703 nan 8.150 nan 0.000 0.442 741 G N -0.990 107.639 108.800 -0.284 0.000 2.418 741 G HA2 -0.192 3.608 3.960 -0.267 0.000 0.217 741 G HA3 -0.192 3.608 3.960 -0.267 0.000 0.217 741 G C 1.481 176.142 174.900 -0.399 0.000 1.158 741 G CA 1.296 46.146 45.100 -0.417 0.000 0.771 741 G HN 0.328 nan 8.290 nan 0.000 0.545 742 M N 0.349 119.664 119.600 -0.475 0.000 2.200 742 M HA 0.095 4.415 4.480 -0.267 0.000 0.265 742 M C 2.326 178.172 176.300 -0.756 0.000 1.066 742 M CA 0.764 55.599 55.300 -0.775 0.000 1.127 742 M CB -0.704 31.026 32.600 -1.451 0.000 1.379 742 M HN 0.154 nan 8.290 nan 0.000 0.420 743 K N -0.141 119.959 120.400 -0.500 0.000 2.057 743 K HA -0.208 3.951 4.320 -0.267 0.000 0.207 743 K C 2.087 178.603 176.600 -0.140 0.000 1.049 743 K CA 1.473 57.665 56.287 -0.158 0.000 0.931 743 K CB -0.602 31.877 32.500 -0.036 0.000 0.714 743 K HN 0.345 nan 8.250 nan 0.000 0.440 744 Y N 1.621 121.713 120.300 -0.347 0.000 2.145 744 Y HA -0.206 4.176 4.550 -0.281 0.000 0.286 744 Y C 2.082 177.809 175.900 -0.288 0.000 1.145 744 Y CA 1.692 59.602 58.100 -0.316 0.000 1.148 744 Y CB -0.322 37.804 38.460 -0.557 0.000 0.981 744 Y HN -0.021 nan 8.280 nan 0.000 0.507 745 L N -0.145 120.890 121.223 -0.314 0.000 2.017 745 L HA -0.220 3.960 4.340 -0.267 0.000 0.208 745 L C 2.849 179.595 176.870 -0.207 0.000 1.073 745 L CA 1.198 55.804 54.840 -0.389 0.000 0.745 745 L CB -1.146 40.765 42.059 -0.245 0.000 0.894 745 L HN 0.348 nan 8.230 nan 0.000 0.432 746 A N -0.076 122.661 122.820 -0.137 0.000 1.908 746 A HA -0.248 3.912 4.320 -0.267 0.000 0.218 746 A C 1.912 179.476 177.584 -0.033 0.000 1.181 746 A CA 2.092 54.125 52.037 -0.006 0.000 0.627 746 A CB -0.572 18.511 19.000 0.137 0.000 0.818 746 A HN 0.357 nan 8.150 nan 0.000 0.445 747 D N -0.628 119.709 120.400 -0.104 0.000 2.178 747 D HA -0.097 4.383 4.640 -0.267 0.000 0.201 747 D C 1.680 177.907 176.300 -0.121 0.000 0.980 747 D CA 0.934 54.871 54.000 -0.104 0.000 0.842 747 D CB -0.200 40.517 40.800 -0.139 0.000 0.948 747 D HN 0.308 nan 8.370 nan 0.000 0.472 748 M N -0.255 119.226 119.600 -0.198 0.000 2.618 748 M HA 0.010 4.329 4.480 -0.267 0.000 0.240 748 M C 0.314 176.670 176.300 0.093 0.000 1.123 748 M CA 0.336 55.582 55.300 -0.090 0.000 1.060 748 M CB -0.695 31.818 32.600 -0.145 0.000 1.535 748 M HN -0.055 nan 8.290 nan 0.000 0.507 749 N N 0.406 119.143 118.700 0.062 0.000 2.780 749 N HA -0.252 4.327 4.740 -0.267 0.000 0.248 749 N C -1.118 174.488 175.510 0.160 0.000 1.102 749 N CA 0.329 53.447 53.050 0.113 0.000 0.697 749 N CB -1.711 36.858 38.487 0.137 0.000 1.028 749 N HN 0.467 nan 8.380 nan 0.000 0.554 750 Y N -0.186 120.075 120.300 -0.064 0.000 2.342 750 Y HA 0.582 4.955 4.550 -0.294 0.000 0.338 750 Y C -0.420 175.413 175.900 -0.112 0.000 0.965 750 Y CA -0.803 57.164 58.100 -0.220 0.000 1.159 750 Y CB 1.061 39.269 38.460 -0.420 0.000 1.157 750 Y HN -0.039 nan 8.280 nan 0.000 0.486 751 V N 7.148 126.715 119.914 -0.578 0.000 2.364 751 V HA 0.046 4.005 4.120 -0.267 0.000 0.272 751 V C 1.195 176.947 176.094 -0.569 0.000 1.036 751 V CA -0.295 61.815 62.300 -0.316 0.000 0.880 751 V CB 0.824 32.573 31.823 -0.125 0.000 0.991 751 V HN 0.923 nan 8.190 nan 0.000 0.460 752 H N 5.517 124.429 119.070 -0.263 0.000 2.326 752 H HA -0.050 4.433 4.556 -0.122 0.000 0.301 752 H C 1.660 176.918 175.328 -0.115 0.000 1.081 752 H CA 2.158 58.139 56.048 -0.111 0.000 1.334 752 H CB 0.375 30.172 29.762 0.059 0.000 1.385 752 H HN 0.740 nan 8.280 nan 0.000 0.504 753 R N -1.027 119.576 120.500 0.172 0.000 3.746 753 R HA -0.201 3.979 4.340 -0.267 0.000 0.465 753 R C -0.197 176.253 176.300 0.250 0.000 0.725 753 R CA 1.498 57.686 56.100 0.147 0.000 1.545 753 R CB -1.515 28.584 30.300 -0.336 0.000 2.197 753 R HN 0.360 nan 8.270 nan 0.000 0.438 754 D N 0.373 121.019 120.400 0.411 0.000 2.952 754 D HA 0.174 4.653 4.640 -0.267 0.000 0.373 754 D C -1.065 175.314 176.300 0.132 0.000 1.360 754 D CA -0.429 53.725 54.000 0.256 0.000 0.788 754 D CB 0.431 41.306 40.800 0.125 0.000 1.192 754 D HN 0.053 nan 8.370 nan 0.000 0.462 755 L N 1.653 122.903 121.223 0.045 0.000 2.418 755 L HA 0.655 4.835 4.340 -0.267 0.000 0.274 755 L C -0.604 176.247 176.870 -0.032 0.000 1.135 755 L CA 0.190 54.921 54.840 -0.183 0.000 0.870 755 L CB 0.256 42.296 42.059 -0.031 0.000 1.154 755 L HN 0.217 nan 8.230 nan 0.000 0.462 756 A N 3.997 126.728 122.820 -0.148 0.000 2.599 756 A HA 0.671 4.831 4.320 -0.267 0.000 0.294 756 A C 0.516 178.044 177.584 -0.094 0.000 1.055 756 A CA -0.174 51.760 52.037 -0.171 0.000 0.683 756 A CB 0.462 18.956 19.000 -0.843 0.000 1.278 756 A HN 1.088 nan 8.150 nan 0.000 0.412 757 A N 1.060 123.909 122.820 0.047 0.000 1.986 757 A HA -0.187 3.973 4.320 -0.267 0.000 0.220 757 A C 1.915 179.490 177.584 -0.015 0.000 1.171 757 A CA 2.139 54.198 52.037 0.037 0.000 0.640 757 A CB -0.619 18.449 19.000 0.113 0.000 0.811 757 A HN 1.151 nan 8.150 nan 0.000 0.451 758 R N -0.857 119.604 120.500 -0.064 0.000 2.237 758 R HA 0.005 4.185 4.340 -0.267 0.000 0.219 758 R C 0.420 176.667 176.300 -0.089 0.000 1.080 758 R CA 1.438 57.495 56.100 -0.072 0.000 0.995 758 R CB -0.379 29.849 30.300 -0.120 0.000 0.875 758 R HN 0.348 nan 8.270 nan 0.000 0.462 759 N N 0.457 119.084 118.700 -0.123 0.000 2.235 759 N HA 0.156 4.736 4.740 -0.267 0.000 0.209 759 N C -0.694 174.742 175.510 -0.124 0.000 1.122 759 N CA 0.107 53.084 53.050 -0.121 0.000 0.845 759 N CB 0.703 39.108 38.487 -0.136 0.000 1.004 759 N HN 0.128 nan 8.380 nan 0.000 0.499 760 I N 1.596 122.110 120.570 -0.094 0.000 2.404 760 I HA 0.371 4.380 4.170 -0.267 0.000 0.293 760 I C 0.232 176.304 176.117 -0.075 0.000 0.992 760 I CA -0.637 60.613 61.300 -0.083 0.000 1.149 760 I CB 1.677 39.640 38.000 -0.062 0.000 1.315 760 I HN -0.232 nan 8.210 nan 0.000 0.446 761 L N 5.735 126.907 121.223 -0.085 0.000 2.344 761 L HA 0.677 4.857 4.340 -0.267 0.000 0.272 761 L C -0.470 176.300 176.870 -0.167 0.000 1.035 761 L CA -0.983 53.787 54.840 -0.117 0.000 0.807 761 L CB 2.078 44.074 42.059 -0.105 0.000 1.237 761 L HN 0.199 nan 8.230 nan 0.000 0.442 762 V N 1.210 120.968 119.914 -0.260 0.000 2.540 762 V HA 0.359 4.319 4.120 -0.267 0.000 0.302 762 V C -0.323 175.530 176.094 -0.401 0.000 1.035 762 V CA -0.893 61.186 62.300 -0.369 0.000 0.873 762 V CB 1.678 33.132 31.823 -0.616 0.000 0.992 762 V HN 0.891 nan 8.190 nan 0.000 0.428 763 N N 2.616 121.125 118.700 -0.318 0.000 2.491 763 N HA 0.194 4.774 4.740 -0.267 0.000 0.279 763 N C 1.294 176.645 175.510 -0.265 0.000 1.236 763 N CA -0.102 52.779 53.050 -0.281 0.000 0.982 763 N CB 0.878 39.254 38.487 -0.185 0.000 1.194 763 N HN 0.533 nan 8.380 nan 0.000 0.582 764 S N -0.920 114.666 115.700 -0.191 0.000 2.442 764 S HA -0.104 4.205 4.470 -0.267 0.000 0.236 764 S C 0.649 175.201 174.600 -0.079 0.000 1.007 764 S CA 0.611 58.737 58.200 -0.122 0.000 0.965 764 S CB -0.537 62.616 63.200 -0.078 0.000 0.773 764 S HN 0.623 nan 8.310 nan 0.000 0.504 765 N N 1.446 120.093 118.700 -0.089 0.000 2.314 765 N HA 0.332 4.912 4.740 -0.267 0.000 0.200 765 N C 0.340 175.799 175.510 -0.086 0.000 1.135 765 N CA 0.294 53.307 53.050 -0.062 0.000 0.835 765 N CB 0.111 38.567 38.487 -0.052 0.000 0.989 765 N HN 0.451 nan 8.380 nan 0.000 0.478 766 L N -1.485 119.653 121.223 -0.142 0.000 4.759 766 L HA -0.207 3.973 4.340 -0.267 0.000 0.419 766 L C -0.362 176.404 176.870 -0.174 0.000 1.093 766 L CA 0.113 54.838 54.840 -0.191 0.000 1.037 766 L CB -2.088 39.874 42.059 -0.163 0.000 2.095 766 L HN -0.104 nan 8.230 nan 0.000 0.739 767 V N 0.561 120.388 119.914 -0.146 0.000 2.521 767 V HA 0.033 3.992 4.120 -0.267 0.000 0.286 767 V C 0.902 176.918 176.094 -0.129 0.000 1.034 767 V CA 0.138 62.370 62.300 -0.114 0.000 1.045 767 V CB 1.184 32.952 31.823 -0.092 0.000 0.974 767 V HN 0.319 nan 8.190 nan 0.000 0.480 768 C N 6.491 125.733 119.300 -0.098 0.000 2.330 768 C HA 0.552 4.852 4.460 -0.267 0.000 0.344 768 C C 0.338 175.295 174.990 -0.055 0.000 1.273 768 C CA -1.038 57.926 59.018 -0.089 0.000 1.879 768 C CB 0.019 27.718 27.740 -0.068 0.000 2.376 768 C HN 0.839 nan 8.230 nan 0.000 0.534 769 K N 2.321 122.687 120.400 -0.056 0.000 2.397 769 K HA 0.538 4.698 4.320 -0.267 0.000 0.253 769 K C -1.085 175.502 176.600 -0.023 0.000 0.932 769 K CA -0.598 55.677 56.287 -0.021 0.000 0.795 769 K CB 1.993 34.491 32.500 -0.004 0.000 1.159 769 K HN 0.396 nan 8.250 nan 0.000 0.424 770 V N 2.044 121.952 119.914 -0.009 0.000 2.655 770 V HA 0.086 4.045 4.120 -0.267 0.000 0.300 770 V C 0.464 176.539 176.094 -0.032 0.000 1.044 770 V CA 0.363 62.630 62.300 -0.055 0.000 1.095 770 V CB 1.145 32.940 31.823 -0.046 0.000 0.952 770 V HN 0.863 nan 8.190 nan 0.000 0.485 771 S N 2.151 117.731 115.700 -0.200 0.000 2.971 771 S HA 0.539 4.848 4.470 -0.267 0.000 0.320 771 S C -0.338 173.957 174.600 -0.509 0.000 1.111 771 S CA 0.148 58.188 58.200 -0.267 0.000 0.870 771 S CB 1.283 64.436 63.200 -0.079 0.000 1.331 771 S HN 1.026 nan 8.310 nan 0.000 0.635 772 D N -0.268 119.941 120.400 -0.319 0.000 2.778 772 D HA -0.129 4.350 4.640 -0.267 0.000 0.246 772 D C -0.921 175.125 176.300 -0.423 0.000 1.107 772 D CA 0.672 54.533 54.000 -0.232 0.000 0.732 772 D CB -1.816 38.934 40.800 -0.084 0.000 1.055 772 D HN 0.303 nan 8.370 nan 0.000 0.429 798 I N 2.427 123.144 120.570 0.244 0.000 2.145 798 I HA -0.275 3.734 4.170 -0.267 0.000 0.244 798 I C 2.437 178.601 176.117 0.078 0.000 1.075 798 I CA 2.181 63.551 61.300 0.116 0.000 1.332 798 I CB -0.175 37.843 38.000 0.031 0.000 1.033 798 I HN 0.160 nan 8.210 nan 0.000 0.410 799 R N -0.007 120.529 120.500 0.060 0.000 2.339 799 R HA -0.131 4.049 4.340 -0.267 0.000 0.199 799 R C 1.293 177.548 176.300 -0.074 0.000 1.018 799 R CA 0.632 56.642 56.100 -0.151 0.000 1.036 799 R CB -0.327 29.786 30.300 -0.312 0.000 0.899 799 R HN 0.504 nan 8.270 nan 0.000 0.473 800 W N 1.280 122.668 121.300 0.146 0.000 2.975 800 W HA 0.226 4.737 4.660 -0.249 0.000 0.316 800 W C -0.370 176.311 176.519 0.271 0.000 1.131 800 W CA -0.253 57.228 57.345 0.227 0.000 1.624 800 W CB 0.846 30.410 29.460 0.174 0.000 1.038 800 W HN -0.088 nan 8.180 nan 0.000 0.571 801 T N 1.171 115.912 114.554 0.310 0.000 2.867 801 T HA 0.563 4.752 4.350 -0.267 0.000 0.282 801 T C 0.290 174.781 174.700 -0.347 0.000 1.000 801 T CA -0.389 61.765 62.100 0.090 0.000 1.042 801 T CB 2.296 71.207 68.868 0.072 0.000 0.973 801 T HN -0.048 nan 8.240 nan 0.000 0.465 802 A N 3.869 126.351 122.820 -0.563 0.000 2.425 802 A HA 0.395 4.555 4.320 -0.267 0.000 0.242 802 A C -1.307 175.793 177.584 -0.807 0.000 1.077 802 A CA -1.131 50.225 52.037 -1.134 0.000 0.781 802 A CB -0.232 18.412 19.000 -0.594 0.000 1.020 802 A HN 0.547 nan 8.150 nan 0.000 0.494 803 P HA -0.215 nan 4.420 nan 0.000 0.215 803 P C 1.453 178.560 177.300 -0.321 0.000 1.157 803 P CA 1.680 64.482 63.100 -0.497 0.000 0.868 803 P CB 0.074 31.519 31.700 -0.426 0.000 0.788 804 E N 0.319 120.365 120.200 -0.257 0.000 2.153 804 E HA -0.177 4.013 4.350 -0.267 0.000 0.194 804 E C 1.833 178.342 176.600 -0.152 0.000 0.988 804 E CA 1.808 58.167 56.400 -0.068 0.000 0.811 804 E CB -1.182 28.488 29.700 -0.050 0.000 0.746 804 E HN 0.152 nan 8.360 nan 0.000 0.466 805 A N 1.391 123.992 122.820 -0.365 0.000 1.968 805 A HA 0.018 4.178 4.320 -0.267 0.000 0.217 805 A C 2.369 179.663 177.584 -0.483 0.000 1.169 805 A CA 1.023 52.677 52.037 -0.638 0.000 0.638 805 A CB -0.455 17.956 19.000 -0.982 0.000 0.812 805 A HN 0.265 nan 8.150 nan 0.000 0.446 806 I N -1.230 119.138 120.570 -0.336 0.000 2.406 806 I HA -0.190 3.820 4.170 -0.267 0.000 0.249 806 I C 2.725 178.717 176.117 -0.209 0.000 1.122 806 I CA 1.431 62.600 61.300 -0.218 0.000 1.431 806 I CB -0.222 37.655 38.000 -0.204 0.000 1.087 806 I HN 0.481 nan 8.210 nan 0.000 0.424 807 Q N 0.657 120.288 119.800 -0.281 0.000 2.008 807 Q HA -0.143 4.036 4.340 -0.267 0.000 0.196 807 Q C 1.283 176.982 176.000 -0.502 0.000 0.973 807 Q CA 1.654 57.189 55.803 -0.448 0.000 0.826 807 Q CB 0.054 28.394 28.738 -0.663 0.000 0.894 807 Q HN 0.527 nan 8.270 nan 0.000 0.439 808 Y N -0.313 119.923 120.300 -0.107 0.000 2.524 808 Y HA 0.376 4.765 4.550 -0.269 0.000 0.266 808 Y C -0.136 175.730 175.900 -0.057 0.000 1.180 808 Y CA -0.291 57.767 58.100 -0.071 0.000 1.244 808 Y CB 0.488 38.906 38.460 -0.070 0.000 1.125 808 Y HN 0.057 nan 8.280 nan 0.000 0.524 809 R N 0.434 120.938 120.500 0.007 0.000 3.627 809 R HA -0.229 3.950 4.340 -0.267 0.000 0.281 809 R C -0.688 175.656 176.300 0.074 0.000 1.140 809 R CA 0.684 56.816 56.100 0.052 0.000 0.761 809 R CB -1.773 28.628 30.300 0.168 0.000 1.181 809 R HN 0.375 nan 8.270 nan 0.000 0.472 810 K N 1.110 121.475 120.400 -0.059 0.000 2.183 810 K HA 0.177 4.337 4.320 -0.267 0.000 0.272 810 K C -0.507 176.015 176.600 -0.129 0.000 1.113 810 K CA 0.005 56.280 56.287 -0.019 0.000 0.949 810 K CB 0.260 32.747 32.500 -0.021 0.000 1.365 810 K HN -0.047 nan 8.250 nan 0.000 0.420 811 F N 1.708 121.670 119.950 0.020 0.000 2.411 811 F HA 0.181 4.544 4.527 -0.273 0.000 0.355 811 F C 1.159 176.968 175.800 0.015 0.000 1.117 811 F CA -0.182 57.828 58.000 0.017 0.000 1.139 811 F CB 1.334 40.338 39.000 0.006 0.000 1.120 811 F HN 0.410 nan 8.300 nan 0.000 0.493 812 T N -1.840 112.816 114.554 0.170 0.000 2.778 812 T HA 0.284 4.474 4.350 -0.267 0.000 0.293 812 T C 0.693 175.481 174.700 0.146 0.000 1.144 812 T CA -0.723 61.449 62.100 0.121 0.000 1.010 812 T CB 1.376 70.285 68.868 0.068 0.000 1.325 812 T HN 0.225 nan 8.240 nan 0.000 0.515 813 S N 0.047 115.829 115.700 0.136 0.000 2.423 813 S HA 0.037 4.346 4.470 -0.267 0.000 0.231 813 S C 2.306 177.001 174.600 0.159 0.000 1.014 813 S CA 1.003 59.330 58.200 0.211 0.000 0.965 813 S CB -0.827 62.501 63.200 0.213 0.000 0.785 813 S HN 0.873 nan 8.310 nan 0.000 0.495 814 A N 0.700 123.566 122.820 0.077 0.000 2.015 814 A HA -0.013 4.147 4.320 -0.267 0.000 0.219 814 A C 2.221 179.866 177.584 0.100 0.000 1.163 814 A CA 1.604 53.660 52.037 0.031 0.000 0.646 814 A CB -0.711 18.300 19.000 0.019 0.000 0.806 814 A HN 0.453 nan 8.150 nan 0.000 0.448 815 S N -0.300 115.472 115.700 0.120 0.000 2.387 815 S HA -0.139 4.170 4.470 -0.267 0.000 0.226 815 S C 1.560 176.324 174.600 0.273 0.000 1.026 815 S CA 1.407 59.687 58.200 0.135 0.000 0.972 815 S CB -0.410 62.819 63.200 0.049 0.000 0.814 815 S HN 0.546 nan 8.310 nan 0.000 0.477 816 D N 0.787 121.375 120.400 0.313 0.000 2.219 816 D HA -0.028 4.451 4.640 -0.267 0.000 0.205 816 D C 1.930 178.529 176.300 0.499 0.000 0.970 816 D CA 0.641 54.901 54.000 0.434 0.000 0.851 816 D CB -0.262 40.840 40.800 0.504 0.000 0.943 816 D HN 0.279 nan 8.370 nan 0.000 0.488 817 V N 0.668 120.726 119.914 0.239 0.000 2.427 817 V HA -0.162 3.797 4.120 -0.267 0.000 0.248 817 V C 2.106 178.351 176.094 0.251 0.000 1.051 817 V CA 0.976 63.273 62.300 -0.005 0.000 1.048 817 V CB -0.326 31.287 31.823 -0.350 0.000 0.666 817 V HN 0.398 nan 8.190 nan 0.000 0.456 818 W N 1.026 122.421 121.300 0.158 0.000 2.358 818 W HA -0.174 4.319 4.660 -0.278 0.000 0.303 818 W C 2.416 179.157 176.519 0.370 0.000 1.208 818 W CA 1.926 59.436 57.345 0.274 0.000 1.274 818 W CB -0.507 29.083 29.460 0.218 0.000 1.138 818 W HN 0.320 nan 8.180 nan 0.000 0.515 819 S N 0.111 116.211 115.700 0.667 0.000 2.368 819 S HA -0.275 4.035 4.470 -0.267 0.000 0.225 819 S C 1.524 176.397 174.600 0.454 0.000 1.030 819 S CA 1.683 60.235 58.200 0.586 0.000 0.999 819 S CB -1.186 62.315 63.200 0.502 0.000 0.844 819 S HN 0.417 nan 8.310 nan 0.000 0.459 820 Y N 2.512 123.008 120.300 0.326 0.000 2.207 820 Y HA -0.123 4.245 4.550 -0.304 0.000 0.287 820 Y C 2.309 178.295 175.900 0.145 0.000 1.156 820 Y CA 1.216 59.466 58.100 0.251 0.000 1.182 820 Y CB -0.892 37.772 38.460 0.341 0.000 0.979 820 Y HN 0.223 nan 8.280 nan 0.000 0.521 821 G N 0.573 109.411 108.800 0.063 0.000 2.418 821 G HA2 -0.224 3.576 3.960 -0.267 0.000 0.217 821 G HA3 -0.224 3.576 3.960 -0.267 0.000 0.217 821 G C 1.544 176.537 174.900 0.155 0.000 1.158 821 G CA 1.121 46.085 45.100 -0.226 0.000 0.771 821 G HN 0.384 nan 8.290 nan 0.000 0.545 822 I N 1.106 121.928 120.570 0.421 0.000 2.286 822 I HA -0.110 3.900 4.170 -0.267 0.000 0.248 822 I C 2.947 179.204 176.117 0.234 0.000 1.115 822 I CA 0.656 62.127 61.300 0.284 0.000 1.392 822 I CB -1.162 36.872 38.000 0.058 0.000 1.065 822 I HN 0.032 nan 8.210 nan 0.000 0.418 823 V N 0.611 120.620 119.914 0.159 0.000 2.407 823 V HA -0.285 3.674 4.120 -0.267 0.000 0.248 823 V C 2.631 178.686 176.094 -0.064 0.000 1.055 823 V CA 1.586 63.926 62.300 0.067 0.000 1.049 823 V CB -0.552 31.231 31.823 -0.068 0.000 0.662 823 V HN 0.344 nan 8.190 nan 0.000 0.455 824 M N -1.793 117.678 119.600 -0.215 0.000 2.149 824 M HA -0.236 4.084 4.480 -0.267 0.000 0.261 824 M C 2.057 178.347 176.300 -0.017 0.000 1.064 824 M CA 2.313 57.493 55.300 -0.199 0.000 1.102 824 M CB -0.430 32.008 32.600 -0.270 0.000 1.369 824 M HN 0.545 nan 8.290 nan 0.000 0.408 825 W N 1.649 122.906 121.300 -0.072 0.000 2.379 825 W HA -0.150 4.343 4.660 -0.278 0.000 0.307 825 W C 2.096 178.575 176.519 -0.066 0.000 1.200 825 W CA 1.654 58.982 57.345 -0.029 0.000 1.297 825 W CB -0.104 29.364 29.460 0.013 0.000 1.140 825 W HN 0.184 nan 8.180 nan 0.000 0.507 826 E N -0.410 119.916 120.200 0.210 0.000 2.085 826 E HA -0.271 3.919 4.350 -0.267 0.000 0.194 826 E C 2.059 178.610 176.600 -0.082 0.000 0.994 826 E CA 1.958 58.414 56.400 0.094 0.000 0.801 826 E CB -0.737 29.095 29.700 0.220 0.000 0.743 826 E HN 0.163 nan 8.360 nan 0.000 0.453 827 V N 1.211 121.066 119.914 -0.098 0.000 2.343 827 V HA -0.243 3.717 4.120 -0.267 0.000 0.247 827 V C 2.167 178.056 176.094 -0.342 0.000 1.051 827 V CA 1.407 63.593 62.300 -0.189 0.000 1.036 827 V CB -0.267 31.464 31.823 -0.154 0.000 0.654 827 V HN 0.329 nan 8.190 nan 0.000 0.451 828 M N -0.649 118.772 119.600 -0.300 0.000 2.492 828 M HA 0.024 4.343 4.480 -0.267 0.000 0.262 828 M C 1.951 178.046 176.300 -0.343 0.000 1.090 828 M CA 1.079 56.189 55.300 -0.316 0.000 1.110 828 M CB -1.019 31.450 32.600 -0.219 0.000 1.407 828 M HN 0.274 nan 8.290 nan 0.000 0.470 829 S N -1.281 114.155 115.700 -0.439 0.000 2.575 829 S HA 0.108 4.417 4.470 -0.267 0.000 0.215 829 S C -0.300 174.247 174.600 -0.088 0.000 0.966 829 S CA -0.398 57.553 58.200 -0.415 0.000 0.911 829 S CB -0.323 62.320 63.200 -0.928 0.000 0.780 829 S HN 0.469 nan 8.310 nan 0.000 0.514 830 Y N 0.850 121.066 120.300 -0.140 0.000 3.234 830 Y HA -0.248 4.145 4.550 -0.261 0.000 0.207 830 Y C 1.212 177.092 175.900 -0.033 0.000 1.316 830 Y CA 0.593 58.657 58.100 -0.061 0.000 1.309 830 Y CB -1.892 36.529 38.460 -0.064 0.000 1.408 830 Y HN 0.421 nan 8.280 nan 0.000 0.544 831 G N -0.553 108.283 108.800 0.061 0.000 2.143 831 G HA2 -0.301 3.499 3.960 -0.267 0.000 0.249 831 G HA3 -0.301 3.499 3.960 -0.267 0.000 0.249 831 G C 0.019 174.988 174.900 0.115 0.000 0.981 831 G CA 0.155 45.319 45.100 0.106 0.000 0.665 831 G HN 0.569 nan 8.290 nan 0.000 0.528 832 E N 0.277 120.507 120.200 0.050 0.000 2.408 832 E HA 0.455 4.645 4.350 -0.267 0.000 0.259 832 E C 0.841 177.562 176.600 0.201 0.000 1.110 832 E CA -0.550 55.906 56.400 0.094 0.000 0.929 832 E CB 0.301 29.982 29.700 -0.031 0.000 0.971 832 E HN 0.437 nan 8.360 nan 0.000 0.438 833 R N 3.720 124.337 120.500 0.195 0.000 2.298 833 R HA 0.252 4.431 4.340 -0.267 0.000 0.310 833 R C -2.157 174.102 176.300 -0.068 0.000 1.068 833 R CA -1.744 54.441 56.100 0.141 0.000 0.957 833 R CB 0.438 30.827 30.300 0.149 0.000 1.003 833 R HN 0.389 nan 8.270 nan 0.000 0.454 834 P HA -0.047 nan 4.420 nan 0.000 0.263 834 P C -1.127 175.741 177.300 -0.719 0.000 1.195 834 P CA 0.550 63.117 63.100 -0.888 0.000 0.762 834 P CB 0.114 31.252 31.700 -0.937 0.000 0.799 835 Y N 0.610 120.192 120.300 -1.196 0.000 4.668 835 Y HA -0.329 4.058 4.550 -0.271 0.000 0.234 835 Y C 1.266 177.100 175.900 -0.110 0.000 1.056 835 Y CA 0.858 58.572 58.100 -0.643 0.000 2.025 835 Y CB -2.828 35.415 38.460 -0.362 0.000 1.613 835 Y HN 0.472 nan 8.280 nan 0.000 0.653 836 W N -0.826 120.508 121.300 0.057 0.000 2.047 836 W HA -0.432 4.074 4.660 -0.258 0.000 0.283 836 W C 1.492 178.060 176.519 0.082 0.000 1.201 836 W CA 1.475 58.882 57.345 0.104 0.000 1.140 836 W CB -1.504 28.019 29.460 0.105 0.000 0.885 836 W HN 0.167 nan 8.180 nan 0.000 0.538 837 D N 1.422 122.046 120.400 0.373 0.000 2.363 837 D HA 0.083 4.562 4.640 -0.267 0.000 0.226 837 D C 1.120 177.507 176.300 0.145 0.000 1.020 837 D CA 0.668 54.789 54.000 0.201 0.000 0.892 837 D CB -0.160 40.728 40.800 0.148 0.000 0.900 837 D HN 0.021 nan 8.370 nan 0.000 0.531 838 M N 1.077 120.781 119.600 0.172 0.000 2.252 838 M HA -0.024 4.295 4.480 -0.267 0.000 0.329 838 M C 1.082 177.402 176.300 0.033 0.000 1.101 838 M CA 0.461 55.814 55.300 0.089 0.000 1.117 838 M CB 0.723 33.380 32.600 0.095 0.000 1.563 838 M HN -0.053 nan 8.290 nan 0.000 0.445 839 T N -0.497 114.055 114.554 -0.003 0.000 2.849 839 T HA 0.214 4.404 4.350 -0.267 0.000 0.284 839 T C 1.005 175.669 174.700 -0.060 0.000 1.004 839 T CA -0.968 61.122 62.100 -0.016 0.000 1.021 839 T CB 0.693 69.551 68.868 -0.016 0.000 1.013 839 T HN 0.594 nan 8.240 nan 0.000 0.527 840 N N 0.539 119.208 118.700 -0.052 0.000 2.069 840 N HA -0.148 4.432 4.740 -0.267 0.000 0.191 840 N C 1.808 177.252 175.510 -0.110 0.000 1.031 840 N CA 1.387 54.386 53.050 -0.085 0.000 0.852 840 N CB -0.696 37.765 38.487 -0.044 0.000 1.018 840 N HN 0.707 nan 8.380 nan 0.000 0.423 841 Q N 1.298 121.051 119.800 -0.079 0.000 2.084 841 Q HA -0.104 4.076 4.340 -0.267 0.000 0.202 841 Q C 1.057 176.998 176.000 -0.098 0.000 0.978 841 Q CA 1.484 57.238 55.803 -0.081 0.000 0.844 841 Q CB -0.275 28.428 28.738 -0.058 0.000 0.898 841 Q HN 0.291 nan 8.270 nan 0.000 0.426 842 D N -0.974 119.368 120.400 -0.096 0.000 2.117 842 D HA -0.129 4.350 4.640 -0.267 0.000 0.197 842 D C 1.898 178.102 176.300 -0.160 0.000 0.987 842 D CA 1.360 55.295 54.000 -0.107 0.000 0.829 842 D CB -0.173 40.577 40.800 -0.083 0.000 0.961 842 D HN 0.166 nan 8.370 nan 0.000 0.460 843 V N 1.591 121.367 119.914 -0.230 0.000 2.287 843 V HA -0.237 3.723 4.120 -0.267 0.000 0.248 843 V C 2.599 178.512 176.094 -0.302 0.000 1.053 843 V CA 1.203 63.253 62.300 -0.417 0.000 1.027 843 V CB -0.428 31.008 31.823 -0.645 0.000 0.646 843 V HN 0.174 nan 8.190 nan 0.000 0.447 844 I N 0.524 120.961 120.570 -0.223 0.000 2.127 844 I HA -0.260 3.750 4.170 -0.267 0.000 0.241 844 I C 2.420 178.469 176.117 -0.114 0.000 1.075 844 I CA 1.724 62.925 61.300 -0.166 0.000 1.334 844 I CB -0.622 37.294 38.000 -0.140 0.000 1.040 844 I HN 0.381 nan 8.210 nan 0.000 0.405 845 N N 1.188 119.828 118.700 -0.099 0.000 2.120 845 N HA -0.135 4.445 4.740 -0.267 0.000 0.188 845 N C 1.933 177.418 175.510 -0.042 0.000 1.024 845 N CA 1.615 54.626 53.050 -0.066 0.000 0.852 845 N CB -0.448 37.999 38.487 -0.066 0.000 1.003 845 N HN 0.376 nan 8.380 nan 0.000 0.424 846 A N 2.075 124.858 122.820 -0.061 0.000 1.865 846 A HA -0.126 4.033 4.320 -0.267 0.000 0.217 846 A C 2.167 179.835 177.584 0.140 0.000 1.191 846 A CA 1.099 53.135 52.037 -0.001 0.000 0.623 846 A CB -0.561 18.395 19.000 -0.073 0.000 0.826 846 A HN 0.114 nan 8.150 nan 0.000 0.444 847 I N 0.228 120.853 120.570 0.091 0.000 2.208 847 I HA -0.232 3.778 4.170 -0.267 0.000 0.245 847 I C 2.331 178.504 176.117 0.094 0.000 1.097 847 I CA 1.634 63.009 61.300 0.124 0.000 1.363 847 I CB -1.709 36.336 38.000 0.075 0.000 1.051 847 I HN 0.488 nan 8.210 nan 0.000 0.413 848 E N 0.379 120.598 120.200 0.032 0.000 2.118 848 E HA -0.215 3.975 4.350 -0.267 0.000 0.195 848 E C 1.526 178.154 176.600 0.046 0.000 0.992 848 E CA 0.784 57.197 56.400 0.021 0.000 0.804 848 E CB -0.069 29.623 29.700 -0.013 0.000 0.741 848 E HN 0.489 nan 8.360 nan 0.000 0.458 849 Q N 0.606 120.442 119.800 0.060 0.000 2.329 849 Q HA -0.036 4.143 4.340 -0.267 0.000 0.208 849 Q C -0.449 175.618 176.000 0.111 0.000 0.934 849 Q CA 0.359 56.204 55.803 0.071 0.000 0.951 849 Q CB 0.113 28.887 28.738 0.059 0.000 1.017 849 Q HN 0.252 nan 8.270 nan 0.000 0.490 850 D N -0.452 120.021 120.400 0.121 0.000 2.945 850 D HA -0.243 4.236 4.640 -0.267 0.000 0.225 850 D C -0.510 175.884 176.300 0.157 0.000 1.158 850 D CA 0.643 54.721 54.000 0.129 0.000 0.805 850 D CB -1.398 39.464 40.800 0.102 0.000 1.098 850 D HN 0.434 nan 8.370 nan 0.000 0.426 851 Y N 1.196 121.533 120.300 0.061 0.000 2.304 851 Y HA 0.427 4.817 4.550 -0.268 0.000 0.328 851 Y C 0.225 176.156 175.900 0.052 0.000 1.123 851 Y CA -0.013 58.124 58.100 0.062 0.000 1.218 851 Y CB 0.682 39.175 38.460 0.056 0.000 1.207 851 Y HN -0.169 nan 8.280 nan 0.000 0.495 852 R N 6.171 126.153 120.500 -0.864 0.000 2.673 852 R HA 0.363 4.543 4.340 -0.267 0.000 0.281 852 R C -1.265 174.468 176.300 -0.944 0.000 0.991 852 R CA -1.145 54.520 56.100 -0.725 0.000 0.896 852 R CB 1.737 31.928 30.300 -0.181 0.000 1.201 852 R HN 0.860 nan 8.270 nan 0.000 0.457 853 L N 4.810 125.482 121.223 -0.918 0.000 2.559 853 L HA 0.052 4.232 4.340 -0.267 0.000 0.282 853 L C -1.459 175.443 176.870 0.052 0.000 1.232 853 L CA -0.764 53.679 54.840 -0.663 0.000 0.885 853 L CB 0.029 41.251 42.059 -1.395 0.000 1.131 853 L HN 0.241 nan 8.230 nan 0.000 0.498 854 P HA 0.185 nan 4.420 nan 0.000 0.274 854 P C -2.658 174.766 177.300 0.207 0.000 1.256 854 P CA -1.700 61.528 63.100 0.214 0.000 0.795 854 P CB -0.000 31.843 31.700 0.239 0.000 1.038 855 P HA 0.248 nan 4.420 nan 0.000 0.271 855 P C -2.430 174.862 177.300 -0.012 0.000 1.220 855 P CA -1.342 61.591 63.100 -0.278 0.000 0.768 855 P CB -0.879 30.511 31.700 -0.515 0.000 0.848 856 P HA 0.108 nan 4.420 nan 0.000 0.269 856 P C 0.519 177.780 177.300 -0.064 0.000 1.217 856 P CA -0.025 62.986 63.100 -0.148 0.000 0.783 856 P CB 0.303 31.782 31.700 -0.368 0.000 0.898 857 M N 2.746 122.325 119.600 -0.036 0.000 2.261 857 M HA -0.097 4.222 4.480 -0.267 0.000 0.350 857 M C 0.075 176.370 176.300 -0.008 0.000 1.343 857 M CA 1.186 56.479 55.300 -0.012 0.000 1.003 857 M CB -0.326 32.273 32.600 -0.001 0.000 1.848 857 M HN 0.468 nan 8.290 nan 0.000 0.456 858 D N 1.573 121.969 120.400 -0.007 0.000 3.059 858 D HA -0.188 4.291 4.640 -0.267 0.000 0.220 858 D C -0.309 175.990 176.300 -0.001 0.000 1.169 858 D CA 0.622 54.623 54.000 0.001 0.000 0.902 858 D CB -1.738 39.072 40.800 0.015 0.000 1.116 858 D HN 0.708 nan 8.370 nan 0.000 0.417 859 C N 1.781 121.071 119.300 -0.017 0.000 2.394 859 C HA 0.387 4.687 4.460 -0.267 0.000 0.362 859 C C -1.815 173.173 174.990 -0.003 0.000 1.268 859 C CA -1.484 57.523 59.018 -0.018 0.000 1.828 859 C CB -0.098 27.622 27.740 -0.034 0.000 2.442 859 C HN 0.005 nan 8.230 nan 0.000 0.549 860 P HA 0.029 nan 4.420 nan 0.000 0.264 860 P C 0.710 178.025 177.300 0.025 0.000 1.179 860 P CA 0.526 63.631 63.100 0.009 0.000 0.763 860 P CB 0.640 32.343 31.700 0.005 0.000 0.806 861 S N 2.470 118.185 115.700 0.024 0.000 2.370 861 S HA -0.209 4.101 4.470 -0.267 0.000 0.226 861 S C 1.949 176.576 174.600 0.045 0.000 1.033 861 S CA 1.571 59.797 58.200 0.044 0.000 1.011 861 S CB -0.733 62.485 63.200 0.029 0.000 0.852 861 S HN 0.636 nan 8.310 nan 0.000 0.457 862 A N 1.343 124.173 122.820 0.016 0.000 1.940 862 A HA -0.054 4.105 4.320 -0.267 0.000 0.219 862 A C 2.121 179.695 177.584 -0.016 0.000 1.176 862 A CA 1.217 53.252 52.037 -0.003 0.000 0.631 862 A CB -0.718 18.277 19.000 -0.008 0.000 0.814 862 A HN 0.459 nan 8.150 nan 0.000 0.446 863 L N -1.668 119.553 121.223 -0.004 0.000 2.056 863 L HA -0.195 3.985 4.340 -0.267 0.000 0.207 863 L C 2.717 179.564 176.870 -0.040 0.000 1.078 863 L CA 1.656 56.481 54.840 -0.023 0.000 0.749 863 L CB -0.625 41.426 42.059 -0.014 0.000 0.901 863 L HN 0.622 nan 8.230 nan 0.000 0.433 864 H N -0.394 118.630 119.070 -0.076 0.000 2.423 864 H HA -0.188 4.208 4.556 -0.268 0.000 0.297 864 H C 2.220 177.466 175.328 -0.137 0.000 1.075 864 H CA 1.530 57.527 56.048 -0.085 0.000 1.342 864 H CB 0.463 30.218 29.762 -0.012 0.000 1.395 864 H HN 0.281 nan 8.280 nan 0.000 0.530 865 Q N 0.923 120.657 119.800 -0.110 0.000 2.084 865 Q HA -0.113 4.067 4.340 -0.267 0.000 0.202 865 Q C 2.396 178.241 176.000 -0.258 0.000 0.978 865 Q CA 1.227 56.931 55.803 -0.165 0.000 0.844 865 Q CB -0.567 28.129 28.738 -0.071 0.000 0.898 865 Q HN 0.431 nan 8.270 nan 0.000 0.426 866 L N -0.326 120.763 121.223 -0.222 0.000 2.083 866 L HA -0.096 4.083 4.340 -0.267 0.000 0.209 866 L C 2.024 178.636 176.870 -0.429 0.000 1.083 866 L CA 1.810 56.507 54.840 -0.240 0.000 0.752 866 L CB -0.502 41.471 42.059 -0.144 0.000 0.899 866 L HN 0.362 nan 8.230 nan 0.000 0.433 867 M N -1.421 117.813 119.600 -0.611 0.000 2.086 867 M HA -0.242 4.077 4.480 -0.267 0.000 0.261 867 M C 2.174 177.584 176.300 -1.482 0.000 1.067 867 M CA 1.829 56.424 55.300 -1.175 0.000 1.116 867 M CB -0.453 31.409 32.600 -1.229 0.000 1.348 867 M HN 0.260 nan 8.290 nan 0.000 0.407 868 L N -0.167 120.495 121.223 -0.935 0.000 2.131 868 L HA -0.246 3.934 4.340 -0.267 0.000 0.210 868 L C 1.859 178.509 176.870 -0.367 0.000 1.092 868 L CA 0.915 55.448 54.840 -0.512 0.000 0.759 868 L CB -0.901 40.970 42.059 -0.313 0.000 0.903 868 L HN 0.302 nan 8.230 nan 0.000 0.435 869 D N -0.554 119.629 120.400 -0.362 0.000 2.144 869 D HA -0.137 4.343 4.640 -0.267 0.000 0.200 869 D C 2.224 178.381 176.300 -0.239 0.000 0.978 869 D CA 1.126 54.990 54.000 -0.227 0.000 0.833 869 D CB -0.284 40.403 40.800 -0.189 0.000 0.961 869 D HN 0.363 nan 8.370 nan 0.000 0.470 870 C N 0.182 119.226 119.300 -0.426 0.000 2.446 870 C HA -0.071 4.229 4.460 -0.267 0.000 0.279 870 C C 1.469 176.269 174.990 -0.316 0.000 1.366 870 C CA -0.239 58.552 59.018 -0.378 0.000 1.763 870 C CB -0.810 26.633 27.740 -0.495 0.000 1.929 870 C HN 0.428 nan 8.230 nan 0.000 0.509 871 W N 0.834 121.857 121.300 -0.461 0.000 3.269 871 W HA 0.301 4.794 4.660 -0.278 0.000 0.413 871 W C 0.399 176.799 176.519 -0.197 0.000 1.057 871 W CA -0.569 56.250 57.345 -0.877 0.000 1.953 871 W CB -1.158 27.608 29.460 -1.156 0.000 1.053 871 W HN 0.348 nan 8.180 nan 0.000 0.753 872 Q N 1.185 121.094 119.800 0.181 0.000 2.289 872 Q HA -0.041 4.139 4.340 -0.267 0.000 0.273 872 Q C 1.668 177.882 176.000 0.355 0.000 1.029 872 Q CA 0.381 56.323 55.803 0.233 0.000 0.896 872 Q CB 1.350 30.196 28.738 0.180 0.000 1.182 872 Q HN 0.273 nan 8.270 nan 0.000 0.385 873 K N 2.440 123.019 120.400 0.299 0.000 2.034 873 K HA -0.201 3.959 4.320 -0.267 0.000 0.214 873 K C 0.332 176.984 176.600 0.087 0.000 1.051 873 K CA 1.423 57.841 56.287 0.217 0.000 0.931 873 K CB 0.191 32.773 32.500 0.137 0.000 0.715 873 K HN 0.567 nan 8.250 nan 0.000 0.446 874 D N 0.291 120.684 120.400 -0.012 0.000 2.339 874 D HA -0.028 4.451 4.640 -0.267 0.000 0.256 874 D C 0.970 177.201 176.300 -0.114 0.000 1.214 874 D CA -0.049 53.829 54.000 -0.203 0.000 0.877 874 D CB 0.893 41.273 40.800 -0.700 0.000 1.111 874 D HN 0.301 nan 8.370 nan 0.000 0.478 875 R N 3.311 123.773 120.500 -0.064 0.000 2.159 875 R HA -0.148 4.032 4.340 -0.267 0.000 0.237 875 R C 1.004 177.296 176.300 -0.014 0.000 1.131 875 R CA 1.399 57.497 56.100 -0.003 0.000 0.982 875 R CB -0.356 29.933 30.300 -0.018 0.000 0.868 875 R HN 0.363 nan 8.270 nan 0.000 0.453 876 N N -0.225 118.434 118.700 -0.070 0.000 2.396 876 N HA -0.086 4.493 4.740 -0.267 0.000 0.180 876 N C 1.130 176.708 175.510 0.114 0.000 1.028 876 N CA 0.885 53.931 53.050 -0.007 0.000 0.893 876 N CB -0.032 38.439 38.487 -0.027 0.000 0.967 876 N HN 0.514 nan 8.380 nan 0.000 0.440 877 H N -0.139 118.935 119.070 0.006 0.000 2.535 877 H HA 0.144 4.539 4.556 -0.268 0.000 0.273 877 H C 0.295 175.614 175.328 -0.016 0.000 0.983 877 H CA -0.201 55.846 56.048 -0.002 0.000 1.238 877 H CB 0.432 30.201 29.762 0.012 0.000 1.412 877 H HN 0.033 nan 8.280 nan 0.000 0.562 878 R N 2.569 123.131 120.500 0.104 0.000 2.643 878 R HA 0.083 4.263 4.340 -0.267 0.000 0.270 878 R C -2.186 174.088 176.300 -0.045 0.000 1.061 878 R CA -1.578 54.533 56.100 0.019 0.000 1.107 878 R CB 0.006 30.320 30.300 0.024 0.000 0.999 878 R HN 0.169 nan 8.270 nan 0.000 0.460 879 P HA 0.062 nan 4.420 nan 0.000 0.274 879 P C -0.957 176.221 177.300 -0.204 0.000 1.237 879 P CA -0.138 62.886 63.100 -0.127 0.000 0.793 879 P CB 0.836 32.453 31.700 -0.138 0.000 0.977 880 K N 0.629 120.924 120.400 -0.175 0.000 2.090 880 K HA 0.264 4.423 4.320 -0.267 0.000 0.249 880 K C 1.283 177.727 176.600 -0.259 0.000 0.995 880 K CA -0.476 55.682 56.287 -0.214 0.000 0.914 880 K CB 0.294 32.745 32.500 -0.082 0.000 1.057 880 K HN 0.296 nan 8.250 nan 0.000 0.462 881 F N 0.560 120.447 119.950 -0.106 0.000 2.202 881 F HA -0.178 4.209 4.527 -0.233 0.000 0.301 881 F C 2.209 177.928 175.800 -0.135 0.000 1.082 881 F CA 1.428 59.325 58.000 -0.172 0.000 1.313 881 F CB -0.193 38.704 39.000 -0.172 0.000 1.024 881 F HN 0.846 nan 8.300 nan 0.000 0.495 882 G N -0.718 108.122 108.800 0.068 0.000 2.408 882 G HA2 -0.209 3.590 3.960 -0.267 0.000 0.217 882 G HA3 -0.209 3.590 3.960 -0.267 0.000 0.217 882 G C 1.450 176.347 174.900 -0.005 0.000 1.150 882 G CA 0.460 45.579 45.100 0.031 0.000 0.776 882 G HN 0.342 nan 8.290 nan 0.000 0.542 883 Q N -0.307 119.473 119.800 -0.033 0.000 2.172 883 Q HA 0.111 4.291 4.340 -0.267 0.000 0.200 883 Q C 2.528 178.494 176.000 -0.058 0.000 0.964 883 Q CA 0.554 56.329 55.803 -0.046 0.000 0.855 883 Q CB -0.090 28.611 28.738 -0.062 0.000 0.918 883 Q HN 0.499 nan 8.270 nan 0.000 0.444 884 I N 0.082 120.601 120.570 -0.086 0.000 2.202 884 I HA -0.250 3.760 4.170 -0.267 0.000 0.242 884 I C 2.144 178.233 176.117 -0.047 0.000 1.091 884 I CA 0.869 62.112 61.300 -0.095 0.000 1.368 884 I CB -0.193 37.688 38.000 -0.198 0.000 1.058 884 I HN 0.030 nan 8.210 nan 0.000 0.410 885 V N 1.384 121.279 119.914 -0.030 0.000 2.407 885 V HA -0.270 3.690 4.120 -0.267 0.000 0.248 885 V C 2.120 178.212 176.094 -0.003 0.000 1.055 885 V CA 1.798 64.094 62.300 -0.008 0.000 1.049 885 V CB -0.881 30.946 31.823 0.006 0.000 0.662 885 V HN 0.472 nan 8.190 nan 0.000 0.455 886 N N 0.063 118.758 118.700 -0.009 0.000 2.142 886 N HA -0.126 4.453 4.740 -0.267 0.000 0.186 886 N C 1.917 177.421 175.510 -0.010 0.000 1.023 886 N CA 1.923 54.968 53.050 -0.007 0.000 0.852 886 N CB -0.565 37.916 38.487 -0.010 0.000 0.998 886 N HN 0.449 nan 8.380 nan 0.000 0.424 887 T N 2.178 116.721 114.554 -0.018 0.000 2.746 887 T HA 0.012 4.202 4.350 -0.267 0.000 0.267 887 T C 2.185 176.880 174.700 -0.009 0.000 1.039 887 T CA 0.657 62.745 62.100 -0.019 0.000 1.142 887 T CB -0.194 68.655 68.868 -0.031 0.000 0.866 887 T HN 0.129 nan 8.240 nan 0.000 0.444 888 L N 0.765 121.989 121.223 0.000 0.000 2.093 888 L HA -0.079 4.100 4.340 -0.267 0.000 0.208 888 L C 2.496 179.370 176.870 0.007 0.000 1.085 888 L CA 1.059 55.905 54.840 0.011 0.000 0.755 888 L CB -0.510 41.568 42.059 0.031 0.000 0.904 888 L HN 0.149 nan 8.230 nan 0.000 0.435 889 D N 0.348 120.751 120.400 0.005 0.000 2.144 889 D HA -0.152 4.327 4.640 -0.267 0.000 0.199 889 D C 2.165 178.465 176.300 0.001 0.000 0.984 889 D CA 1.113 55.115 54.000 0.004 0.000 0.834 889 D CB 0.026 40.828 40.800 0.004 0.000 0.955 889 D HN 0.296 nan 8.370 nan 0.000 0.465 890 K N 0.022 120.420 120.400 -0.002 0.000 2.097 890 K HA -0.032 4.128 4.320 -0.267 0.000 0.205 890 K C 2.259 178.857 176.600 -0.003 0.000 1.050 890 K CA 0.797 57.082 56.287 -0.004 0.000 0.938 890 K CB -0.062 32.434 32.500 -0.007 0.000 0.718 890 K HN 0.151 nan 8.250 nan 0.000 0.442 891 M N 0.480 120.078 119.600 -0.002 0.000 2.117 891 M HA -0.147 4.172 4.480 -0.267 0.000 0.262 891 M C 2.167 178.468 176.300 0.001 0.000 1.065 891 M CA 1.593 56.892 55.300 -0.001 0.000 1.114 891 M CB -0.365 32.234 32.600 -0.001 0.000 1.361 891 M HN 0.093 nan 8.290 nan 0.000 0.408 892 I N -0.166 120.405 120.570 0.002 0.000 2.286 892 I HA -0.273 3.736 4.170 -0.267 0.000 0.248 892 I C 2.427 178.546 176.117 0.002 0.000 1.115 892 I CA 1.376 62.678 61.300 0.003 0.000 1.392 892 I CB -0.370 37.631 38.000 0.003 0.000 1.065 892 I HN 0.276 nan 8.210 nan 0.000 0.418 893 R N 0.769 121.270 120.500 0.001 0.000 2.148 893 R HA -0.045 4.135 4.340 -0.267 0.000 0.223 893 R C 0.094 176.395 176.300 0.001 0.000 1.088 893 R CA 0.908 57.008 56.100 0.001 0.000 0.985 893 R CB -0.217 30.083 30.300 -0.000 0.000 0.880 893 R HN 0.369 nan 8.270 nan 0.000 0.451 894 N N 0.121 118.822 118.700 0.000 0.000 2.886 894 N HA 0.158 4.738 4.740 -0.267 0.000 0.285 894 N C -2.344 173.167 175.510 0.001 0.000 1.706 894 N CA -1.288 51.762 53.050 0.000 0.000 0.904 894 N CB 1.450 39.937 38.487 -0.001 0.000 1.224 894 N HN -0.166 nan 8.380 nan 0.000 0.488 895 P HA -0.219 nan 4.420 nan 0.000 0.218 895 P C 0.800 178.102 177.300 0.004 0.000 1.150 895 P CA 1.175 64.278 63.100 0.005 0.000 0.841 895 P CB 0.269 31.973 31.700 0.006 0.000 0.784 896 N N -0.835 117.867 118.700 0.003 0.000 2.289 896 N HA -0.109 4.471 4.740 -0.267 0.000 0.184 896 N C 1.628 177.139 175.510 0.002 0.000 1.016 896 N CA 1.639 54.691 53.050 0.003 0.000 0.872 896 N CB -0.704 37.785 38.487 0.002 0.000 0.973 896 N HN 0.285 nan 8.380 nan 0.000 0.433 897 S N 0.335 116.036 115.700 0.001 0.000 2.469 897 S HA -0.029 4.280 4.470 -0.267 0.000 0.238 897 S C 1.736 176.337 174.600 0.001 0.000 0.998 897 S CA 0.575 58.775 58.200 -0.000 0.000 0.957 897 S CB -0.389 62.810 63.200 -0.003 0.000 0.764 897 S HN 0.281 nan 8.310 nan 0.000 0.514 898 L N -0.247 120.978 121.223 0.002 0.000 2.607 898 L HA 0.268 4.447 4.340 -0.267 0.000 0.228 898 L C 2.109 178.982 176.870 0.005 0.000 1.123 898 L CA -0.036 54.806 54.840 0.004 0.000 0.890 898 L CB -0.110 41.952 42.059 0.005 0.000 1.103 898 L HN 0.093 nan 8.230 nan 0.000 0.468 899 K N 1.166 121.569 120.400 0.004 0.000 2.148 899 K HA 0.066 4.226 4.320 -0.267 0.000 0.204 899 K C 1.244 177.846 176.600 0.004 0.000 1.050 899 K CA 0.668 56.958 56.287 0.004 0.000 0.942 899 K CB -0.267 32.235 32.500 0.003 0.000 0.724 899 K HN 0.258 nan 8.250 nan 0.000 0.446 900 A N 0.000 122.822 122.820 0.004 0.000 2.254 900 A HA 0.000 4.160 4.320 -0.267 0.000 0.244 900 A CA 0.000 52.039 52.037 0.004 0.000 0.836 900 A CB 0.000 19.003 19.000 0.005 0.000 0.831 900 A HN 0.000 nan 8.150 nan 0.000 0.486