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_B DATA FIRST_RESID 602 DATA SEQUENCE KIFIDPFTFE DPNEAVREFA KEIDISCVKI EQVIGAGEFG EVCSGHLKXX DATA SEQUENCE XXREIFVAIK TLKSGYTEKQ RRDFLSEASI MGQFDHPNVI HLEGVVTKSX DATA SEQUENCE PVMIITEFME NGSLDSFLRQ NDGQFTVIQL VGMLRGIAAG MKYLADMNYV DATA SEQUENCE HRDLAARNIL VNSNLVCKVS DFXXXXXXXX XXXXXXXXXX XXXXXPIRWT DATA SEQUENCE APEAIQYRKF TSASDVWSYG IVMWEVMSYG ERPYWDMTNX DVINAIEQDY DATA SEQUENCE RLPPPMDCPS ALHQLMLDCW QKDRNHRPKF GQIVNTLDKM IRNPNSLK 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 0.000 176.621 176.600 0.035 0.000 0.988 602 K CA 0.000 56.312 56.287 0.042 0.000 0.838 602 K CB 0.000 32.538 32.500 0.063 0.000 1.064 603 I N 1.165 121.768 120.570 0.054 0.000 2.608 603 I HA 0.422 4.593 4.170 0.001 0.000 0.295 603 I C -1.063 175.121 176.117 0.113 0.000 1.049 603 I CA -1.005 60.344 61.300 0.082 0.000 1.063 603 I CB 1.245 39.284 38.000 0.064 0.000 1.248 603 I HN 0.573 nan 8.210 nan 0.000 0.424 604 F N 8.138 128.122 119.950 0.056 0.000 2.484 604 F HA 0.479 5.006 4.527 0.000 0.000 0.360 604 F C -0.840 174.995 175.800 0.058 0.000 1.101 604 F CA -0.065 57.967 58.000 0.053 0.000 1.251 604 F CB 0.445 39.586 39.000 0.234 0.000 1.132 604 F HN 0.184 nan 8.300 nan 0.000 0.570 605 I N 5.721 125.703 120.570 -0.980 0.000 2.410 605 I HA 0.143 4.313 4.170 0.001 0.000 0.286 605 I C -0.670 174.824 176.117 -1.039 0.000 1.009 605 I CA -1.037 59.857 61.300 -0.676 0.000 1.111 605 I CB 1.329 39.292 38.000 -0.061 0.000 1.262 605 I HN 0.486 nan 8.210 nan 0.000 0.443 606 D N 9.053 129.028 120.400 -0.707 0.000 2.434 606 D HA 0.045 4.685 4.640 0.001 0.000 0.252 606 D C -1.677 174.627 176.300 0.007 0.000 1.185 606 D CA -1.644 52.193 54.000 -0.271 0.000 0.886 606 D CB 1.483 42.312 40.800 0.049 0.000 1.148 606 D HN 0.212 nan 8.370 nan 0.000 0.483 607 P HA -0.093 nan 4.420 nan 0.000 0.218 607 P C 1.001 178.463 177.300 0.271 0.000 1.148 607 P CA 0.986 64.023 63.100 -0.105 0.000 0.822 607 P CB -0.033 31.559 31.700 -0.179 0.000 0.784 608 F N -0.899 119.101 119.950 0.084 0.000 2.795 608 F HA -0.000 4.527 4.527 0.001 0.000 0.303 608 F C 1.611 177.500 175.800 0.148 0.000 1.186 608 F CA 0.493 58.555 58.000 0.102 0.000 1.415 608 F CB -0.457 38.591 39.000 0.079 0.000 1.106 608 F HN 0.071 nan 8.300 nan 0.000 0.558 609 T N -3.392 111.407 114.554 0.408 0.000 3.044 609 T HA 0.085 4.436 4.350 0.001 0.000 0.250 609 T C 0.358 175.200 174.700 0.237 0.000 1.081 609 T CA -0.101 62.153 62.100 0.256 0.000 1.040 609 T CB -0.363 68.600 68.868 0.158 0.000 0.962 609 T HN -0.161 nan 8.240 nan 0.000 0.506 610 F N 2.933 122.921 119.950 0.063 0.000 2.418 610 F HA 0.378 4.906 4.527 0.002 0.000 0.341 610 F C 1.686 177.496 175.800 0.017 0.000 1.120 610 F CA -1.396 56.621 58.000 0.030 0.000 1.232 610 F CB 0.704 39.721 39.000 0.029 0.000 1.175 610 F HN -0.023 nan 8.300 nan 0.000 0.569 611 E N 0.478 120.755 120.200 0.128 0.000 2.118 611 E HA -0.210 4.141 4.350 0.001 0.000 0.195 611 E C 0.100 176.751 176.600 0.086 0.000 0.992 611 E CA 1.373 57.815 56.400 0.069 0.000 0.804 611 E CB -0.098 29.618 29.700 0.027 0.000 0.741 611 E HN 0.460 nan 8.360 nan 0.000 0.458 612 D N -0.734 119.748 120.400 0.136 0.000 2.420 612 D HA 0.175 4.816 4.640 0.001 0.000 0.255 612 D C -2.152 174.213 176.300 0.108 0.000 1.185 612 D CA -2.512 51.543 54.000 0.093 0.000 0.904 612 D CB 1.467 42.304 40.800 0.062 0.000 1.102 612 D HN -0.304 nan 8.370 nan 0.000 0.534 613 P HA -0.170 nan 4.420 nan 0.000 0.218 613 P C 1.111 178.373 177.300 -0.063 0.000 1.150 613 P CA 0.821 63.935 63.100 0.024 0.000 0.841 613 P CB 0.280 32.016 31.700 0.060 0.000 0.784 614 N N -0.776 117.906 118.700 -0.029 0.000 2.364 614 N HA -0.164 4.577 4.740 0.001 0.000 0.183 614 N C 1.639 177.105 175.510 -0.072 0.000 1.022 614 N CA 0.899 53.921 53.050 -0.047 0.000 0.883 614 N CB -0.221 38.254 38.487 -0.021 0.000 0.965 614 N HN 0.180 nan 8.380 nan 0.000 0.438 615 E N 0.842 121.014 120.200 -0.048 0.000 2.208 615 E HA 0.078 4.429 4.350 0.001 0.000 0.193 615 E C 1.724 178.211 176.600 -0.188 0.000 0.988 615 E CA 0.712 57.092 56.400 -0.034 0.000 0.828 615 E CB -0.140 29.634 29.700 0.123 0.000 0.763 615 E HN 0.279 nan 8.360 nan 0.000 0.478 616 A N -0.107 122.441 122.820 -0.452 0.000 1.898 616 A HA -0.107 4.213 4.320 0.001 0.000 0.216 616 A C 2.411 179.785 177.584 -0.351 0.000 1.181 616 A CA 1.442 53.031 52.037 -0.747 0.000 0.620 616 A CB -0.696 17.663 19.000 -1.069 0.000 0.819 616 A HN 0.174 nan 8.150 nan 0.000 0.442 617 V N 0.263 120.043 119.914 -0.224 0.000 2.255 617 V HA -0.306 3.815 4.120 0.001 0.000 0.247 617 V C 2.624 178.638 176.094 -0.133 0.000 1.051 617 V CA 2.374 64.592 62.300 -0.137 0.000 1.018 617 V CB -0.859 30.897 31.823 -0.111 0.000 0.641 617 V HN 0.544 nan 8.190 nan 0.000 0.445 618 R N -0.345 120.072 120.500 -0.138 0.000 2.120 618 R HA -0.197 4.144 4.340 0.001 0.000 0.234 618 R C 2.342 178.544 176.300 -0.163 0.000 1.123 618 R CA 1.639 57.669 56.100 -0.118 0.000 0.975 618 R CB -0.248 29.997 30.300 -0.091 0.000 0.866 618 R HN 0.672 nan 8.270 nan 0.000 0.446 619 E N 0.055 120.084 120.200 -0.284 0.000 2.076 619 E HA -0.102 4.249 4.350 0.001 0.000 0.190 619 E C 1.164 177.504 176.600 -0.434 0.000 0.979 619 E CA 0.923 57.055 56.400 -0.448 0.000 0.807 619 E CB 0.135 29.374 29.700 -0.768 0.000 0.761 619 E HN 0.322 nan 8.360 nan 0.000 0.454 620 F N 0.088 119.964 119.950 -0.123 0.000 2.678 620 F HA 0.365 4.892 4.527 -0.000 0.000 0.291 620 F C 0.740 176.446 175.800 -0.155 0.000 1.123 620 F CA -0.364 57.547 58.000 -0.148 0.000 1.395 620 F CB 0.776 39.651 39.000 -0.209 0.000 1.121 620 F HN -0.050 nan 8.300 nan 0.000 0.592 621 A N 1.326 124.148 122.820 0.004 0.000 2.317 621 A HA 0.444 4.764 4.320 0.001 0.000 0.327 621 A C -0.443 177.109 177.584 -0.052 0.000 1.178 621 A CA -0.622 51.384 52.037 -0.051 0.000 0.817 621 A CB 0.779 19.730 19.000 -0.081 0.000 1.189 621 A HN 0.133 nan 8.150 nan 0.000 0.489 622 K N 1.729 122.098 120.400 -0.051 0.000 2.205 622 K HA 0.290 4.611 4.320 0.001 0.000 0.279 622 K C -0.377 176.203 176.600 -0.034 0.000 1.027 622 K CA -0.257 56.008 56.287 -0.037 0.000 0.932 622 K CB 0.696 33.180 32.500 -0.027 0.000 1.032 622 K HN 0.671 nan 8.250 nan 0.000 0.466 623 E N 4.317 124.501 120.200 -0.026 0.000 2.259 623 E HA 0.214 4.564 4.350 0.001 0.000 0.281 623 E C -1.050 175.544 176.600 -0.009 0.000 1.037 623 E CA -0.164 56.225 56.400 -0.018 0.000 0.854 623 E CB 0.514 30.204 29.700 -0.016 0.000 1.051 623 E HN 0.465 nan 8.360 nan 0.000 0.409 624 I N 3.353 123.921 120.570 -0.003 0.000 2.509 624 I HA 0.261 4.432 4.170 0.001 0.000 0.293 624 I C -0.299 175.824 176.117 0.010 0.000 1.020 624 I CA -1.194 60.108 61.300 0.004 0.000 1.088 624 I CB 1.934 39.938 38.000 0.007 0.000 1.267 624 I HN 0.517 nan 8.210 nan 0.000 0.430 625 D N 4.661 125.067 120.400 0.010 0.000 2.345 625 D HA 0.190 4.830 4.640 0.001 0.000 0.247 625 D C 1.271 177.581 176.300 0.016 0.000 1.108 625 D CA -0.257 53.750 54.000 0.012 0.000 0.894 625 D CB 1.095 41.900 40.800 0.008 0.000 1.203 625 D HN 0.292 nan 8.370 nan 0.000 0.430 626 I N 2.351 122.932 120.570 0.019 0.000 2.399 626 I HA -0.268 3.903 4.170 0.001 0.000 0.254 626 I C 2.156 178.284 176.117 0.018 0.000 1.146 626 I CA 1.210 62.523 61.300 0.023 0.000 1.412 626 I CB -1.482 36.532 38.000 0.025 0.000 1.076 626 I HN 0.518 nan 8.210 nan 0.000 0.432 627 S N -0.756 114.951 115.700 0.013 0.000 2.500 627 S HA -0.135 4.336 4.470 0.001 0.000 0.239 627 S C 1.936 176.540 174.600 0.007 0.000 0.989 627 S CA 0.906 59.110 58.200 0.008 0.000 0.951 627 S CB -0.743 62.459 63.200 0.004 0.000 0.759 627 S HN 0.474 nan 8.310 nan 0.000 0.523 628 C N 0.584 119.891 119.300 0.011 0.000 2.700 628 C HA 0.433 4.894 4.460 0.001 0.000 0.297 628 C C 0.946 175.949 174.990 0.021 0.000 1.293 628 C CA -0.562 58.463 59.018 0.012 0.000 1.756 628 C CB -0.505 27.242 27.740 0.012 0.000 2.210 628 C HN 0.435 nan 8.230 nan 0.000 0.553 629 V N 1.919 121.849 119.914 0.028 0.000 2.607 629 V HA 0.311 4.432 4.120 0.001 0.000 0.289 629 V C -0.118 176.004 176.094 0.047 0.000 1.053 629 V CA 0.025 62.349 62.300 0.040 0.000 0.996 629 V CB 1.150 32.998 31.823 0.042 0.000 0.995 629 V HN 0.341 nan 8.190 nan 0.000 0.476 630 K N 4.615 125.058 120.400 0.070 0.000 2.716 630 K HA 0.475 4.796 4.320 0.001 0.000 0.249 630 K C -1.144 175.529 176.600 0.122 0.000 1.004 630 K CA -0.509 55.832 56.287 0.090 0.000 0.968 630 K CB 0.991 33.549 32.500 0.095 0.000 1.214 630 K HN 0.640 nan 8.250 nan 0.000 0.476 631 I N 3.362 123.984 120.570 0.086 0.000 2.529 631 I HA 0.007 4.178 4.170 0.001 0.000 0.284 631 I C 1.347 177.521 176.117 0.094 0.000 1.082 631 I CA 0.182 61.528 61.300 0.077 0.000 1.406 631 I CB 1.307 39.344 38.000 0.061 0.000 1.405 631 I HN 0.792 nan 8.210 nan 0.000 0.548 632 E N 5.341 125.590 120.200 0.082 0.000 2.075 632 E HA 0.044 4.395 4.350 0.001 0.000 0.193 632 E C -0.028 176.609 176.600 0.062 0.000 0.950 632 E CA 0.360 56.817 56.400 0.094 0.000 0.859 632 E CB 0.528 30.277 29.700 0.082 0.000 0.846 632 E HN 0.752 nan 8.360 nan 0.000 0.467 633 Q N -0.772 119.056 119.800 0.046 0.000 2.630 633 Q HA 0.414 4.754 4.340 0.001 0.000 0.295 633 Q C -1.270 174.760 176.000 0.050 0.000 0.944 633 Q CA -0.893 54.938 55.803 0.046 0.000 0.766 633 Q CB 1.784 30.548 28.738 0.044 0.000 1.471 633 Q HN -0.012 nan 8.270 nan 0.000 0.416 634 V N 2.639 122.584 119.914 0.051 0.000 2.555 634 V HA 0.120 4.241 4.120 0.001 0.000 0.286 634 V C 0.954 177.085 176.094 0.062 0.000 1.044 634 V CA 0.232 62.567 62.300 0.057 0.000 1.026 634 V CB 0.449 32.302 31.823 0.050 0.000 0.981 634 V HN 0.802 nan 8.190 nan 0.000 0.480 635 I N 1.386 122.000 120.570 0.074 0.000 4.288 635 I HA 0.683 4.854 4.170 0.001 0.000 0.331 635 I C 0.716 176.875 176.117 0.071 0.000 1.322 635 I CA 0.227 61.575 61.300 0.080 0.000 1.149 635 I CB 0.733 38.801 38.000 0.113 0.000 1.112 635 I HN 0.645 nan 8.210 nan 0.000 0.403 636 G N 1.188 110.029 108.800 0.069 0.000 2.548 636 G HA2 0.721 4.682 3.960 0.001 0.000 0.301 636 G HA3 0.721 4.682 3.960 0.001 0.000 0.301 636 G C -2.109 172.827 174.900 0.060 0.000 1.349 636 G CA -0.174 44.963 45.100 0.061 0.000 0.792 636 G HN 0.312 nan 8.290 nan 0.000 0.481 637 A N -0.880 121.972 122.820 0.053 0.000 2.359 637 A HA 0.913 5.234 4.320 0.001 0.000 0.303 637 A C 0.368 177.984 177.584 0.052 0.000 1.066 637 A CA 0.291 52.358 52.037 0.049 0.000 0.730 637 A CB 1.438 20.457 19.000 0.033 0.000 1.211 637 A HN 1.837 nan 8.150 nan 0.000 0.439 638 G N -0.307 108.535 108.800 0.071 0.000 2.702 638 G HA2 0.459 4.420 3.960 0.001 0.000 0.254 638 G HA3 0.459 4.420 3.960 0.001 0.000 0.254 638 G C 0.479 175.390 174.900 0.018 0.000 1.380 638 G CA 0.280 45.432 45.100 0.086 0.000 1.042 638 G HN 0.774 nan 8.290 nan 0.000 0.557 639 E N -1.420 118.765 120.200 -0.025 0.000 2.318 639 E HA 0.092 4.442 4.350 0.001 0.000 0.193 639 E C 1.018 177.318 176.600 -0.500 0.000 0.998 639 E CA 0.465 56.682 56.400 -0.304 0.000 0.859 639 E CB 0.045 29.451 29.700 -0.490 0.000 0.812 639 E HN 0.406 nan 8.360 nan 0.000 0.492 640 F N -0.827 119.151 119.950 0.047 0.000 2.682 640 F HA 0.431 4.959 4.527 0.001 0.000 0.308 640 F C 0.919 176.637 175.800 -0.138 0.000 1.093 640 F CA 0.153 58.119 58.000 -0.057 0.000 1.244 640 F CB 1.693 40.619 39.000 -0.122 0.000 1.052 640 F HN 0.087 nan 8.300 nan 0.000 0.573 641 G N 0.288 109.128 108.800 0.067 0.000 2.392 641 G HA2 0.288 4.249 3.960 0.001 0.000 0.260 641 G HA3 0.288 4.249 3.960 0.001 0.000 0.260 641 G C -1.626 173.308 174.900 0.057 0.000 1.226 641 G CA -0.858 44.256 45.100 0.024 0.000 0.913 641 G HN 0.078 nan 8.290 nan 0.000 0.483 642 E N -0.746 119.488 120.200 0.056 0.000 2.222 642 E HA 0.661 5.012 4.350 0.001 0.000 0.272 642 E C -1.016 175.644 176.600 0.099 0.000 0.982 642 E CA -0.901 55.541 56.400 0.070 0.000 0.842 642 E CB 2.606 32.339 29.700 0.055 0.000 1.144 642 E HN 0.291 nan 8.360 nan 0.000 0.397 643 V N 1.921 121.895 119.914 0.099 0.000 2.398 643 V HA 0.317 4.438 4.120 0.001 0.000 0.286 643 V C -0.329 175.826 176.094 0.102 0.000 1.026 643 V CA -0.594 61.775 62.300 0.114 0.000 0.868 643 V CB 0.885 32.774 31.823 0.110 0.000 0.982 643 V HN 0.874 nan 8.190 nan 0.000 0.443 644 C N 2.510 121.874 119.300 0.106 0.000 2.913 644 C HA 0.764 5.225 4.460 0.001 0.000 0.322 644 C C 0.491 175.538 174.990 0.096 0.000 1.292 644 C CA -0.736 58.336 59.018 0.091 0.000 1.649 644 C CB 2.018 29.801 27.740 0.072 0.000 2.139 644 C HN 0.813 nan 8.230 nan 0.000 0.475 645 S N -0.355 115.375 115.700 0.049 0.000 2.617 645 S HA 0.863 5.334 4.470 0.001 0.000 0.283 645 S C -0.081 174.455 174.600 -0.107 0.000 1.189 645 S CA 0.356 58.517 58.200 -0.065 0.000 1.036 645 S CB 0.989 64.082 63.200 -0.178 0.000 1.014 645 S HN 1.351 nan 8.310 nan 0.000 0.522 646 G N 2.068 110.742 108.800 -0.211 0.000 2.554 646 G HA2 0.460 4.421 3.960 0.001 0.000 0.306 646 G HA3 0.460 4.421 3.960 0.001 0.000 0.306 646 G C -1.974 172.685 174.900 -0.400 0.000 1.320 646 G CA -0.702 44.285 45.100 -0.188 0.000 0.800 646 G HN 0.753 nan 8.290 nan 0.000 0.481 647 H N -1.086 117.962 119.070 -0.038 0.000 2.679 647 H HA 0.741 5.298 4.556 0.001 0.000 0.367 647 H C -1.346 173.947 175.328 -0.059 0.000 1.162 647 H CA -0.506 55.478 56.048 -0.107 0.000 1.181 647 H CB 2.684 32.346 29.762 -0.168 0.000 1.693 647 H HN 0.471 nan 8.280 nan 0.000 0.538 648 L N 1.808 123.057 121.223 0.044 0.000 2.455 648 L HA 0.445 4.786 4.340 0.001 0.000 0.264 648 L C -1.133 175.743 176.870 0.010 0.000 0.968 648 L CA -0.457 54.401 54.840 0.030 0.000 0.827 648 L CB 1.819 43.897 42.059 0.032 0.000 1.317 648 L HN 0.499 nan 8.230 nan 0.000 0.407 655 E N 5.131 125.304 120.200 -0.045 0.000 2.437 655 E HA 0.163 4.514 4.350 0.001 0.000 0.263 655 E C -0.287 176.262 176.600 -0.085 0.000 1.030 655 E CA 0.238 56.602 56.400 -0.061 0.000 0.934 655 E CB 0.586 30.234 29.700 -0.086 0.000 0.943 655 E HN 0.464 nan 8.360 nan 0.000 0.444 656 I N -0.509 120.007 120.570 -0.090 0.000 3.102 656 I HA 0.424 4.595 4.170 0.001 0.000 0.310 656 I C -0.952 175.065 176.117 -0.167 0.000 1.246 656 I CA -1.242 59.994 61.300 -0.107 0.000 0.979 656 I CB 1.229 39.234 38.000 0.007 0.000 1.267 656 I HN 0.322 nan 8.210 nan 0.000 0.451 657 F N 2.567 122.494 119.950 -0.038 0.000 2.410 657 F HA 0.623 5.150 4.527 0.001 0.000 0.334 657 F C 0.513 176.270 175.800 -0.072 0.000 1.134 657 F CA -0.023 57.850 58.000 -0.211 0.000 1.227 657 F CB 1.674 40.494 39.000 -0.300 0.000 1.194 657 F HN 0.435 nan 8.300 nan 0.000 0.571 658 V N -0.635 119.321 119.914 0.070 0.000 3.216 658 V HA 0.893 5.014 4.120 0.001 0.000 0.302 658 V C -0.986 175.213 176.094 0.176 0.000 1.286 658 V CA -1.450 60.948 62.300 0.163 0.000 1.048 658 V CB 1.132 33.013 31.823 0.097 0.000 1.081 658 V HN 0.930 nan 8.190 nan 0.000 0.442 659 A N 2.288 125.259 122.820 0.251 0.000 2.306 659 A HA 0.940 5.260 4.320 0.001 0.000 0.314 659 A C -0.567 177.099 177.584 0.138 0.000 1.164 659 A CA -0.662 51.518 52.037 0.239 0.000 0.822 659 A CB 0.535 19.669 19.000 0.224 0.000 1.130 659 A HN 0.955 nan 8.150 nan 0.000 0.496 660 I N 2.149 122.792 120.570 0.123 0.000 2.478 660 I HA 0.306 4.477 4.170 0.001 0.000 0.287 660 I C -0.495 175.704 176.117 0.137 0.000 1.042 660 I CA -0.499 60.867 61.300 0.111 0.000 1.067 660 I CB 2.184 40.237 38.000 0.089 0.000 1.233 660 I HN 0.563 nan 8.210 nan 0.000 0.431 661 K N 4.941 125.447 120.400 0.177 0.000 2.307 661 K HA 0.483 4.804 4.320 0.001 0.000 0.263 661 K C -0.320 176.480 176.600 0.333 0.000 0.973 661 K CA -0.595 55.847 56.287 0.258 0.000 0.846 661 K CB 2.173 34.864 32.500 0.319 0.000 1.100 661 K HN 0.690 nan 8.250 nan 0.000 0.438 662 T N -0.161 114.501 114.554 0.179 0.000 2.902 662 T HA 0.386 4.737 4.350 0.001 0.000 0.283 662 T C -0.238 174.345 174.700 -0.195 0.000 1.009 662 T CA -0.986 61.148 62.100 0.057 0.000 1.051 662 T CB 1.055 69.948 68.868 0.042 0.000 0.999 662 T HN 0.313 nan 8.240 nan 0.000 0.474 663 L N 4.278 125.262 121.223 -0.400 0.000 2.259 663 L HA 0.349 4.690 4.340 0.001 0.000 0.288 663 L C 1.410 178.188 176.870 -0.153 0.000 1.051 663 L CA -0.431 54.056 54.840 -0.590 0.000 0.824 663 L CB -0.054 41.481 42.059 -0.874 0.000 1.206 663 L HN 0.974 nan 8.230 nan 0.000 0.429 664 K N 2.960 123.318 120.400 -0.069 0.000 2.524 664 K HA -0.234 4.087 4.320 0.001 0.000 0.225 664 K C 0.343 176.986 176.600 0.071 0.000 0.687 664 K CA 1.469 57.768 56.287 0.020 0.000 0.875 664 K CB -0.906 31.616 32.500 0.036 0.000 0.336 664 K HN 0.593 nan 8.250 nan 0.000 1.012 665 S N -1.668 114.095 115.700 0.104 0.000 2.678 665 S HA 0.413 4.884 4.470 0.001 0.000 0.290 665 S C -0.282 174.310 174.600 -0.013 0.000 1.047 665 S CA 0.484 58.723 58.200 0.066 0.000 0.851 665 S CB 1.100 64.313 63.200 0.022 0.000 1.058 665 S HN 1.461 nan 8.310 nan 0.000 0.451 666 G N 2.352 111.048 108.800 -0.173 0.000 2.198 666 G HA2 -0.243 3.718 3.960 0.001 0.000 0.260 666 G HA3 -0.243 3.718 3.960 0.001 0.000 0.260 666 G C -0.119 174.689 174.900 -0.153 0.000 1.025 666 G CA 0.900 45.883 45.100 -0.196 0.000 0.769 666 G HN 1.873 nan 8.290 nan 0.000 0.507 667 Y N 0.279 120.577 120.300 -0.003 0.000 2.357 667 Y HA 0.639 5.190 4.550 0.002 0.000 0.340 667 Y C 0.953 176.863 175.900 0.016 0.000 1.260 667 Y CA -0.836 57.268 58.100 0.007 0.000 1.425 667 Y CB 0.019 38.471 38.460 -0.013 0.000 1.326 667 Y HN 0.526 nan 8.280 nan 0.000 0.580 668 T N -1.671 113.059 114.554 0.294 0.000 2.902 668 T HA 0.206 4.557 4.350 0.001 0.000 0.280 668 T C 0.760 175.629 174.700 0.282 0.000 0.992 668 T CA -0.265 61.955 62.100 0.201 0.000 1.015 668 T CB 1.483 70.431 68.868 0.134 0.000 1.044 668 T HN 0.827 nan 8.240 nan 0.000 0.520 669 E N 0.495 120.802 120.200 0.178 0.000 2.153 669 E HA -0.122 4.228 4.350 0.001 0.000 0.194 669 E C 2.008 178.661 176.600 0.088 0.000 0.988 669 E CA 1.514 58.001 56.400 0.144 0.000 0.811 669 E CB -0.194 29.555 29.700 0.082 0.000 0.746 669 E HN 0.777 nan 8.360 nan 0.000 0.466 670 K N -0.393 120.058 120.400 0.085 0.000 2.031 670 K HA -0.149 4.171 4.320 0.001 0.000 0.205 670 K C 2.103 178.762 176.600 0.097 0.000 1.049 670 K CA 1.139 57.468 56.287 0.069 0.000 0.939 670 K CB 0.007 32.553 32.500 0.077 0.000 0.717 670 K HN 0.076 nan 8.250 nan 0.000 0.438 671 Q N 0.577 120.466 119.800 0.149 0.000 2.045 671 Q HA -0.247 4.093 4.340 0.001 0.000 0.206 671 Q C 2.230 178.175 176.000 -0.092 0.000 0.991 671 Q CA 1.770 57.679 55.803 0.178 0.000 0.851 671 Q CB -0.410 28.481 28.738 0.256 0.000 0.911 671 Q HN 0.388 nan 8.270 nan 0.000 0.418 672 R N 0.780 121.208 120.500 -0.120 0.000 2.096 672 R HA -0.130 4.211 4.340 0.001 0.000 0.235 672 R C 2.320 178.558 176.300 -0.104 0.000 1.127 672 R CA 1.358 57.308 56.100 -0.250 0.000 0.968 672 R CB -0.062 30.024 30.300 -0.355 0.000 0.861 672 R HN 0.115 nan 8.270 nan 0.000 0.440 673 R N 0.180 120.653 120.500 -0.046 0.000 2.055 673 R HA -0.103 4.238 4.340 0.001 0.000 0.228 673 R C 1.493 177.822 176.300 0.048 0.000 1.143 673 R CA 1.949 58.053 56.100 0.008 0.000 0.945 673 R CB -0.141 30.164 30.300 0.010 0.000 0.841 673 R HN 0.228 nan 8.270 nan 0.000 0.429 674 D N 0.012 120.443 120.400 0.051 0.000 2.144 674 D HA -0.187 4.454 4.640 0.001 0.000 0.199 674 D C 1.568 177.707 176.300 -0.268 0.000 0.984 674 D CA 0.997 55.045 54.000 0.079 0.000 0.834 674 D CB -0.280 40.664 40.800 0.241 0.000 0.955 674 D HN 0.204 nan 8.370 nan 0.000 0.465 675 F N 1.256 120.684 119.950 -0.871 0.000 2.113 675 F HA -0.068 4.460 4.527 0.002 0.000 0.297 675 F C 2.012 177.578 175.800 -0.389 0.000 1.103 675 F CA 1.089 58.511 58.000 -0.964 0.000 1.248 675 F CB -0.346 38.057 39.000 -0.995 0.000 0.999 675 F HN -0.135 nan 8.300 nan 0.000 0.475 676 L N 0.311 121.331 121.223 -0.339 0.000 2.465 676 L HA -0.117 4.224 4.340 0.001 0.000 0.224 676 L C 2.562 179.282 176.870 -0.250 0.000 1.145 676 L CA 0.941 55.578 54.840 -0.338 0.000 0.834 676 L CB -0.823 41.142 42.059 -0.156 0.000 0.944 676 L HN 0.335 nan 8.230 nan 0.000 0.451 677 S N -0.740 114.854 115.700 -0.178 0.000 2.399 677 S HA -0.261 4.210 4.470 0.001 0.000 0.231 677 S C 1.793 176.286 174.600 -0.178 0.000 1.022 677 S CA 1.231 59.341 58.200 -0.150 0.000 0.983 677 S CB -0.282 62.815 63.200 -0.173 0.000 0.803 677 S HN 0.521 nan 8.310 nan 0.000 0.480 678 E N 1.584 121.664 120.200 -0.201 0.000 2.118 678 E HA -0.171 4.180 4.350 0.001 0.000 0.195 678 E C 2.084 178.574 176.600 -0.184 0.000 0.992 678 E CA 1.194 57.508 56.400 -0.143 0.000 0.804 678 E CB -0.422 29.175 29.700 -0.171 0.000 0.741 678 E HN 0.727 nan 8.360 nan 0.000 0.458 679 A N 0.674 123.344 122.820 -0.250 0.000 1.898 679 A HA -0.112 4.209 4.320 0.001 0.000 0.214 679 A C 2.272 179.733 177.584 -0.206 0.000 1.183 679 A CA 1.451 53.350 52.037 -0.231 0.000 0.622 679 A CB -0.495 18.364 19.000 -0.235 0.000 0.824 679 A HN 0.405 nan 8.150 nan 0.000 0.444 680 S N -0.268 115.328 115.700 -0.174 0.000 2.447 680 S HA -0.029 4.442 4.470 0.001 0.000 0.233 680 S C 1.734 176.193 174.600 -0.235 0.000 1.006 680 S CA 1.309 59.443 58.200 -0.110 0.000 0.957 680 S CB -0.521 62.614 63.200 -0.109 0.000 0.773 680 S HN 0.480 nan 8.310 nan 0.000 0.507 681 I N 0.616 121.017 120.570 -0.282 0.000 2.364 681 I HA 0.045 4.215 4.170 0.001 0.000 0.241 681 I C 2.683 178.307 176.117 -0.822 0.000 1.082 681 I CA 0.964 62.029 61.300 -0.392 0.000 1.401 681 I CB -0.286 37.621 38.000 -0.155 0.000 1.126 681 I HN 0.284 nan 8.210 nan 0.000 0.429 682 M N 0.930 120.151 119.600 -0.632 0.000 2.144 682 M HA -0.174 4.306 4.480 0.001 0.000 0.260 682 M C 1.967 177.918 176.300 -0.582 0.000 1.067 682 M CA 2.219 57.107 55.300 -0.686 0.000 1.095 682 M CB -0.440 31.938 32.600 -0.370 0.000 1.365 682 M HN 0.298 nan 8.290 nan 0.000 0.406 683 G N -0.552 107.971 108.800 -0.463 0.000 2.559 683 G HA2 -0.174 3.787 3.960 0.001 0.000 0.216 683 G HA3 -0.174 3.787 3.960 0.001 0.000 0.216 683 G C 1.175 175.837 174.900 -0.396 0.000 1.126 683 G CA 0.243 45.148 45.100 -0.325 0.000 0.778 683 G HN 0.607 nan 8.290 nan 0.000 0.543 684 Q N -0.818 118.506 119.800 -0.794 0.000 2.424 684 Q HA 0.198 4.538 4.340 0.001 0.000 0.204 684 Q C -0.166 175.536 176.000 -0.497 0.000 0.933 684 Q CA 0.021 55.303 55.803 -0.869 0.000 0.929 684 Q CB 0.257 28.234 28.738 -1.269 0.000 1.037 684 Q HN 0.554 nan 8.270 nan 0.000 0.511 685 F N 0.056 119.898 119.950 -0.180 0.000 2.470 685 F HA 0.364 4.891 4.527 -0.000 0.000 0.329 685 F C 0.007 175.778 175.800 -0.049 0.000 1.072 685 F CA -1.292 56.697 58.000 -0.019 0.000 0.989 685 F CB 1.393 40.311 39.000 -0.137 0.000 1.193 685 F HN -0.201 nan 8.300 nan 0.000 0.481 686 D N 1.430 121.921 120.400 0.153 0.000 2.337 686 D HA 0.211 4.851 4.640 0.001 0.000 0.238 686 D C -1.722 174.433 176.300 -0.241 0.000 1.331 686 D CA -0.240 53.762 54.000 0.003 0.000 0.967 686 D CB 0.329 41.178 40.800 0.081 0.000 1.382 686 D HN 0.630 nan 8.370 nan 0.000 0.549 687 H N 1.672 120.474 119.070 -0.446 0.000 3.038 687 H HA 0.419 4.975 4.556 0.001 0.000 0.362 687 H C -2.230 172.929 175.328 -0.281 0.000 1.167 687 H CA -1.425 54.303 56.048 -0.533 0.000 1.197 687 H CB 2.221 31.333 29.762 -1.083 0.000 1.840 687 H HN 0.013 nan 8.280 nan 0.000 0.540 688 P HA -0.071 nan 4.420 nan 0.000 0.221 688 P C 0.101 177.299 177.300 -0.170 0.000 1.145 688 P CA 1.065 63.944 63.100 -0.368 0.000 0.795 688 P CB 0.314 31.768 31.700 -0.409 0.000 0.775 689 N N -0.956 117.754 118.700 0.016 0.000 2.275 689 N HA 0.131 4.872 4.740 0.001 0.000 0.236 689 N C -0.761 174.806 175.510 0.095 0.000 1.154 689 N CA 0.150 53.264 53.050 0.105 0.000 0.866 689 N CB 1.309 39.892 38.487 0.161 0.000 1.093 689 N HN -0.006 nan 8.380 nan 0.000 0.515 690 V N 2.078 122.033 119.914 0.068 0.000 2.577 690 V HA 0.310 4.430 4.120 0.001 0.000 0.303 690 V C 0.203 176.352 176.094 0.092 0.000 1.042 690 V CA -0.914 61.433 62.300 0.079 0.000 0.872 690 V CB 2.432 34.232 31.823 -0.039 0.000 0.998 690 V HN 0.043 nan 8.190 nan 0.000 0.423 691 I N 3.734 124.403 120.570 0.166 0.000 2.906 691 I HA -0.065 4.105 4.170 0.001 0.000 0.301 691 I C 0.584 176.760 176.117 0.099 0.000 1.221 691 I CA 0.670 62.051 61.300 0.135 0.000 1.435 691 I CB -0.667 37.439 38.000 0.176 0.000 1.345 691 I HN 0.752 nan 8.210 nan 0.000 0.558 692 H N 6.488 125.558 119.070 -0.001 0.000 2.690 692 H HA 0.364 4.920 4.556 0.001 0.000 0.314 692 H C -0.653 174.665 175.328 -0.016 0.000 1.069 692 H CA -0.544 55.492 56.048 -0.020 0.000 1.436 692 H CB 0.904 30.653 29.762 -0.022 0.000 1.462 692 H HN 0.474 nan 8.280 nan 0.000 0.511 693 L N 5.170 126.035 121.223 -0.597 0.000 2.265 693 L HA 0.211 4.552 4.340 0.001 0.000 0.288 693 L C 0.757 177.266 176.870 -0.601 0.000 1.058 693 L CA 0.170 54.742 54.840 -0.446 0.000 0.809 693 L CB 1.053 42.921 42.059 -0.318 0.000 1.179 693 L HN 0.771 nan 8.230 nan 0.000 0.429 694 E N 3.515 123.555 120.200 -0.267 0.000 2.060 694 E HA 0.305 4.656 4.350 0.001 0.000 0.189 694 E C 0.651 177.200 176.600 -0.085 0.000 0.974 694 E CA 0.882 57.218 56.400 -0.107 0.000 0.808 694 E CB 0.259 29.971 29.700 0.021 0.000 0.768 694 E HN 0.869 nan 8.360 nan 0.000 0.453 695 G N -0.491 108.259 108.800 -0.084 0.000 2.317 695 G HA2 0.358 4.319 3.960 0.001 0.000 0.293 695 G HA3 0.358 4.319 3.960 0.001 0.000 0.293 695 G C -1.282 173.583 174.900 -0.058 0.000 1.287 695 G CA -0.249 44.812 45.100 -0.065 0.000 0.850 695 G HN 0.190 nan 8.290 nan 0.000 0.515 696 V N -3.147 116.740 119.914 -0.046 0.000 3.130 696 V HA 0.929 5.049 4.120 0.001 0.000 0.310 696 V C -0.848 175.242 176.094 -0.006 0.000 1.158 696 V CA -1.134 61.144 62.300 -0.036 0.000 1.029 696 V CB 1.736 33.519 31.823 -0.067 0.000 1.057 696 V HN 1.164 nan 8.190 nan 0.000 0.436 697 V N 2.027 121.952 119.914 0.018 0.000 2.380 697 V HA 0.544 4.664 4.120 0.001 0.000 0.286 697 V C 0.793 176.909 176.094 0.037 0.000 1.015 697 V CA 0.585 62.903 62.300 0.030 0.000 0.834 697 V CB 1.146 32.995 31.823 0.044 0.000 1.009 697 V HN 1.225 nan 8.190 nan 0.000 0.428 698 T N -0.114 114.454 114.554 0.025 0.000 2.986 698 T HA 0.137 4.488 4.350 0.001 0.000 0.264 698 T C 1.240 175.962 174.700 0.038 0.000 0.964 698 T CA -0.326 61.791 62.100 0.028 0.000 0.895 698 T CB 0.190 69.063 68.868 0.009 0.000 1.163 698 T HN 0.323 nan 8.240 nan 0.000 0.517 699 K N 1.999 122.417 120.400 0.029 0.000 2.439 699 K HA 0.296 4.617 4.320 0.001 0.000 0.197 699 K C 0.591 177.213 176.600 0.038 0.000 1.041 699 K CA 0.262 56.566 56.287 0.029 0.000 0.970 699 K CB 0.041 32.552 32.500 0.018 0.000 0.773 699 K HN 0.422 nan 8.250 nan 0.000 0.479 703 V N 1.507 121.459 119.914 0.064 0.000 2.521 703 V HA 0.444 4.565 4.120 0.001 0.000 0.286 703 V C 0.750 176.918 176.094 0.124 0.000 1.034 703 V CA 0.343 62.671 62.300 0.046 0.000 1.045 703 V CB -0.241 31.520 31.823 -0.103 0.000 0.974 703 V HN 0.583 nan 8.190 nan 0.000 0.480 704 M N 4.837 124.558 119.600 0.201 0.000 2.622 704 M HA 0.728 5.208 4.480 0.001 0.000 0.276 704 M C -1.681 174.722 176.300 0.172 0.000 1.265 704 M CA -0.802 54.659 55.300 0.269 0.000 0.850 704 M CB 2.733 35.426 32.600 0.155 0.000 1.720 704 M HN 0.255 nan 8.290 nan 0.000 0.465 705 I N 2.342 122.990 120.570 0.129 0.000 2.436 705 I HA 0.512 4.683 4.170 0.001 0.000 0.289 705 I C -1.053 175.073 176.117 0.015 0.000 1.010 705 I CA -0.749 60.531 61.300 -0.034 0.000 1.098 705 I CB 2.143 40.012 38.000 -0.219 0.000 1.266 705 I HN 0.626 nan 8.210 nan 0.000 0.434 706 I N 5.715 126.282 120.570 -0.004 0.000 2.339 706 I HA 0.424 4.595 4.170 0.001 0.000 0.290 706 I C 0.133 176.253 176.117 0.005 0.000 0.994 706 I CA -0.272 61.041 61.300 0.022 0.000 1.191 706 I CB 1.771 39.787 38.000 0.026 0.000 1.343 706 I HN 0.593 nan 8.210 nan 0.000 0.458 707 T N 1.047 115.628 114.554 0.046 0.000 2.887 707 T HA 0.430 4.781 4.350 0.001 0.000 0.292 707 T C -0.445 174.329 174.700 0.123 0.000 1.087 707 T CA -1.077 61.053 62.100 0.050 0.000 1.009 707 T CB 1.623 70.517 68.868 0.044 0.000 1.203 707 T HN 0.640 nan 8.240 nan 0.000 0.518 708 E N 0.613 120.904 120.200 0.151 0.000 2.415 708 E HA 0.212 4.562 4.350 0.001 0.000 0.262 708 E C -1.031 175.678 176.600 0.183 0.000 1.038 708 E CA -0.762 55.746 56.400 0.180 0.000 0.921 708 E CB 0.254 30.047 29.700 0.156 0.000 0.950 708 E HN 0.486 nan 8.360 nan 0.000 0.438 709 F N 3.437 123.420 119.950 0.055 0.000 2.427 709 F HA 0.200 4.728 4.527 0.001 0.000 0.352 709 F C -0.345 175.448 175.800 -0.012 0.000 1.100 709 F CA -0.840 57.175 58.000 0.025 0.000 1.191 709 F CB 0.850 39.880 39.000 0.049 0.000 1.128 709 F HN 0.395 nan 8.300 nan 0.000 0.533 710 M N 6.044 125.211 119.600 -0.721 0.000 2.027 710 M HA 0.189 4.669 4.480 0.001 0.000 0.329 710 M C 0.812 176.580 176.300 -0.886 0.000 0.971 710 M CA -0.372 54.578 55.300 -0.583 0.000 0.933 710 M CB 0.901 33.296 32.600 -0.341 0.000 1.392 710 M HN 0.598 nan 8.290 nan 0.000 0.394 711 E N 1.402 121.130 120.200 -0.786 0.000 2.136 711 E HA -0.205 4.145 4.350 0.001 0.000 0.202 711 E C 0.972 177.350 176.600 -0.369 0.000 1.019 711 E CA 1.577 57.641 56.400 -0.560 0.000 0.819 711 E CB 0.033 29.600 29.700 -0.223 0.000 0.739 711 E HN 0.540 nan 8.360 nan 0.000 0.458 712 N N 0.149 118.618 118.700 -0.385 0.000 2.383 712 N HA 0.078 4.819 4.740 0.001 0.000 0.192 712 N C 0.749 176.100 175.510 -0.266 0.000 1.141 712 N CA 0.814 53.639 53.050 -0.375 0.000 0.851 712 N CB 0.495 38.449 38.487 -0.888 0.000 0.976 712 N HN 0.227 nan 8.380 nan 0.000 0.465 713 G N 0.678 109.320 108.800 -0.263 0.000 2.574 713 G HA2 -0.300 3.660 3.960 0.001 0.000 0.282 713 G HA3 -0.300 3.660 3.960 0.001 0.000 0.282 713 G C -0.300 174.531 174.900 -0.115 0.000 1.257 713 G CA -0.116 44.891 45.100 -0.156 0.000 0.956 713 G HN 0.286 nan 8.290 nan 0.000 0.560 714 S N 0.279 115.959 115.700 -0.034 0.000 2.531 714 S HA 0.281 4.752 4.470 0.001 0.000 0.279 714 S C 1.530 176.160 174.600 0.049 0.000 1.305 714 S CA 0.118 58.312 58.200 -0.010 0.000 1.058 714 S CB 1.413 64.616 63.200 0.005 0.000 0.899 714 S HN 1.081 nan 8.310 nan 0.000 0.493 715 L N 3.993 125.230 121.223 0.024 0.000 2.043 715 L HA -0.181 4.159 4.340 0.001 0.000 0.212 715 L C 2.243 179.198 176.870 0.142 0.000 1.075 715 L CA 2.147 57.040 54.840 0.087 0.000 0.752 715 L CB -0.778 41.289 42.059 0.014 0.000 0.891 715 L HN 0.873 nan 8.230 nan 0.000 0.432 716 D N -1.327 119.129 120.400 0.094 0.000 2.097 716 D HA -0.200 4.441 4.640 0.001 0.000 0.195 716 D C 1.891 178.264 176.300 0.123 0.000 0.989 716 D CA 1.792 55.855 54.000 0.106 0.000 0.827 716 D CB -0.674 40.189 40.800 0.105 0.000 0.966 716 D HN 0.546 nan 8.370 nan 0.000 0.456 717 S N 0.037 115.812 115.700 0.124 0.000 2.383 717 S HA -0.135 4.336 4.470 0.001 0.000 0.227 717 S C 2.057 176.754 174.600 0.162 0.000 1.026 717 S CA 0.563 58.836 58.200 0.122 0.000 0.981 717 S CB -1.157 62.106 63.200 0.104 0.000 0.818 717 S HN 0.287 nan 8.310 nan 0.000 0.472 718 F N 2.716 122.698 119.950 0.054 0.000 2.126 718 F HA 0.059 4.587 4.527 0.001 0.000 0.299 718 F C 1.887 177.781 175.800 0.157 0.000 1.096 718 F CA 1.062 59.111 58.000 0.081 0.000 1.255 718 F CB -0.429 38.601 39.000 0.049 0.000 0.997 718 F HN 0.132 nan 8.300 nan 0.000 0.479 719 L N -0.298 120.978 121.223 0.090 0.000 2.109 719 L HA -0.147 4.194 4.340 0.001 0.000 0.207 719 L C 2.671 179.608 176.870 0.111 0.000 1.086 719 L CA 1.106 56.005 54.840 0.098 0.000 0.760 719 L CB -0.628 41.502 42.059 0.118 0.000 0.910 719 L HN 0.043 nan 8.230 nan 0.000 0.437 720 R N 0.051 120.596 120.500 0.076 0.000 2.096 720 R HA -0.173 4.168 4.340 0.001 0.000 0.235 720 R C 2.106 178.395 176.300 -0.018 0.000 1.127 720 R CA 1.275 57.404 56.100 0.048 0.000 0.968 720 R CB -0.207 30.129 30.300 0.060 0.000 0.861 720 R HN 0.512 nan 8.270 nan 0.000 0.440 721 Q N -0.250 119.522 119.800 -0.045 0.000 2.472 721 Q HA 0.018 4.359 4.340 0.001 0.000 0.208 721 Q C 0.262 176.160 176.000 -0.171 0.000 0.958 721 Q CA 0.524 56.278 55.803 -0.082 0.000 0.932 721 Q CB 0.323 29.035 28.738 -0.043 0.000 1.007 721 Q HN 0.263 nan 8.270 nan 0.000 0.508 722 N N 1.250 119.817 118.700 -0.221 0.000 2.571 722 N HA 0.012 4.753 4.740 0.001 0.000 0.298 722 N C -1.076 174.236 175.510 -0.329 0.000 1.671 722 N CA -0.022 52.829 53.050 -0.331 0.000 0.900 722 N CB 0.676 38.856 38.487 -0.512 0.000 1.365 722 N HN 0.185 nan 8.380 nan 0.000 0.493 723 D N 0.700 120.909 120.400 -0.317 0.000 2.586 723 D HA -0.060 4.581 4.640 0.001 0.000 0.234 723 D C 1.175 176.931 176.300 -0.906 0.000 1.132 723 D CA 1.245 54.906 54.000 -0.565 0.000 0.860 723 D CB 0.493 41.104 40.800 -0.314 0.000 1.159 723 D HN 0.547 nan 8.370 nan 0.000 0.490 724 G N 4.195 111.854 108.800 -1.902 0.000 2.321 724 G HA2 -0.286 3.675 3.960 0.001 0.000 0.287 724 G HA3 -0.286 3.675 3.960 0.001 0.000 0.287 724 G C 0.828 175.380 174.900 -0.580 0.000 1.018 724 G CA 0.369 44.774 45.100 -1.158 0.000 0.855 724 G HN 0.594 nan 8.290 nan 0.000 0.507 725 Q N -1.570 117.879 119.800 -0.585 0.000 2.356 725 Q HA 0.314 4.655 4.340 0.001 0.000 0.205 725 Q C 0.639 176.295 176.000 -0.573 0.000 0.901 725 Q CA 0.509 55.968 55.803 -0.573 0.000 0.938 725 Q CB 0.401 28.667 28.738 -0.787 0.000 1.081 725 Q HN 0.643 nan 8.270 nan 0.000 0.517 726 F N 0.369 120.426 119.950 0.178 0.000 2.556 726 F HA 0.313 4.841 4.527 0.002 0.000 0.327 726 F C 1.050 176.922 175.800 0.120 0.000 1.059 726 F CA -1.231 56.853 58.000 0.141 0.000 0.953 726 F CB 1.102 40.185 39.000 0.138 0.000 1.227 726 F HN -0.271 nan 8.300 nan 0.000 0.478 727 T N -1.743 112.980 114.554 0.282 0.000 2.828 727 T HA 0.203 4.554 4.350 0.001 0.000 0.290 727 T C 0.997 175.777 174.700 0.134 0.000 1.019 727 T CA -0.771 61.425 62.100 0.158 0.000 1.031 727 T CB 1.142 70.075 68.868 0.109 0.000 1.001 727 T HN 0.353 nan 8.240 nan 0.000 0.531 728 V N 1.488 121.452 119.914 0.084 0.000 2.343 728 V HA -0.136 3.985 4.120 0.001 0.000 0.247 728 V C 2.608 178.719 176.094 0.028 0.000 1.051 728 V CA 1.349 63.678 62.300 0.049 0.000 1.036 728 V CB -0.892 30.951 31.823 0.033 0.000 0.654 728 V HN 0.776 nan 8.190 nan 0.000 0.451 729 I N -0.203 120.387 120.570 0.033 0.000 2.226 729 I HA -0.253 3.918 4.170 0.001 0.000 0.245 729 I C 2.601 178.723 176.117 0.009 0.000 1.100 729 I CA 1.635 62.947 61.300 0.019 0.000 1.374 729 I CB -1.185 36.829 38.000 0.023 0.000 1.057 729 I HN 0.434 nan 8.210 nan 0.000 0.413 730 Q N 0.345 120.162 119.800 0.028 0.000 2.096 730 Q HA -0.190 4.151 4.340 0.001 0.000 0.204 730 Q C 2.445 178.400 176.000 -0.074 0.000 0.982 730 Q CA 1.405 57.203 55.803 -0.009 0.000 0.850 730 Q CB -0.102 28.667 28.738 0.052 0.000 0.901 730 Q HN 0.488 nan 8.270 nan 0.000 0.422 731 L N -0.410 120.780 121.223 -0.054 0.000 2.046 731 L HA -0.177 4.164 4.340 0.001 0.000 0.208 731 L C 2.324 179.144 176.870 -0.083 0.000 1.077 731 L CA 0.748 55.522 54.840 -0.112 0.000 0.747 731 L CB -0.472 41.515 42.059 -0.120 0.000 0.896 731 L HN 0.106 nan 8.230 nan 0.000 0.432 732 V N 0.330 120.217 119.914 -0.044 0.000 2.490 732 V HA -0.205 3.916 4.120 0.001 0.000 0.250 732 V C 2.602 178.687 176.094 -0.016 0.000 1.061 732 V CA 1.898 64.185 62.300 -0.022 0.000 1.064 732 V CB -1.203 30.615 31.823 -0.007 0.000 0.670 732 V HN 0.586 nan 8.190 nan 0.000 0.461 733 G N -0.527 108.256 108.800 -0.029 0.000 2.432 733 G HA2 -0.240 3.720 3.960 0.001 0.000 0.219 733 G HA3 -0.240 3.720 3.960 0.001 0.000 0.219 733 G C 1.567 176.444 174.900 -0.038 0.000 1.135 733 G CA 0.998 46.080 45.100 -0.030 0.000 0.767 733 G HN 0.468 nan 8.290 nan 0.000 0.550 734 M N -0.142 119.419 119.600 -0.066 0.000 2.156 734 M HA 0.160 4.641 4.480 0.001 0.000 0.264 734 M C 2.505 178.795 176.300 -0.017 0.000 1.067 734 M CA 0.889 56.145 55.300 -0.072 0.000 1.131 734 M CB -0.400 32.126 32.600 -0.123 0.000 1.368 734 M HN 0.094 nan 8.290 nan 0.000 0.416 735 L N -0.110 121.113 121.223 -0.000 0.000 2.083 735 L HA -0.196 4.145 4.340 0.001 0.000 0.209 735 L C 2.736 179.715 176.870 0.182 0.000 1.083 735 L CA 1.041 55.936 54.840 0.092 0.000 0.752 735 L CB -0.686 41.416 42.059 0.072 0.000 0.899 735 L HN 0.286 nan 8.230 nan 0.000 0.433 736 R N 0.865 121.418 120.500 0.089 0.000 2.066 736 R HA -0.088 4.253 4.340 0.001 0.000 0.232 736 R C 2.158 178.492 176.300 0.056 0.000 1.131 736 R CA 1.766 57.905 56.100 0.065 0.000 0.955 736 R CB -1.170 29.148 30.300 0.030 0.000 0.851 736 R HN 0.219 nan 8.270 nan 0.000 0.432 737 G N 0.732 109.555 108.800 0.038 0.000 2.421 737 G HA2 -0.202 3.758 3.960 0.001 0.000 0.216 737 G HA3 -0.202 3.758 3.960 0.001 0.000 0.216 737 G C 1.578 176.506 174.900 0.046 0.000 1.171 737 G CA 1.120 46.238 45.100 0.030 0.000 0.775 737 G HN 0.357 nan 8.290 nan 0.000 0.543 738 I N 1.397 122.011 120.570 0.072 0.000 2.226 738 I HA -0.160 4.011 4.170 0.001 0.000 0.245 738 I C 3.282 179.445 176.117 0.077 0.000 1.100 738 I CA 1.000 62.358 61.300 0.097 0.000 1.374 738 I CB -0.227 37.880 38.000 0.179 0.000 1.057 738 I HN 0.237 nan 8.210 nan 0.000 0.413 739 A N 0.706 123.592 122.820 0.111 0.000 1.972 739 A HA -0.133 4.188 4.320 0.001 0.000 0.219 739 A C 2.520 180.027 177.584 -0.127 0.000 1.169 739 A CA 1.784 53.742 52.037 -0.131 0.000 0.635 739 A CB -0.726 18.158 19.000 -0.194 0.000 0.810 739 A HN 0.440 nan 8.150 nan 0.000 0.446 740 A N -0.570 122.225 122.820 -0.042 0.000 1.930 740 A HA 0.177 4.498 4.320 0.001 0.000 0.217 740 A C 2.351 179.828 177.584 -0.178 0.000 1.175 740 A CA 1.746 53.770 52.037 -0.022 0.000 0.627 740 A CB -1.184 17.888 19.000 0.120 0.000 0.815 740 A HN 0.681 nan 8.150 nan 0.000 0.443 741 G N -1.227 107.480 108.800 -0.154 0.000 2.421 741 G HA2 -0.100 3.861 3.960 0.001 0.000 0.217 741 G HA3 -0.100 3.861 3.960 0.001 0.000 0.217 741 G C 1.451 176.165 174.900 -0.310 0.000 1.143 741 G CA 1.055 45.997 45.100 -0.264 0.000 0.784 741 G HN 0.311 nan 8.290 nan 0.000 0.541 742 M N 0.423 119.772 119.600 -0.419 0.000 2.200 742 M HA 0.096 4.577 4.480 0.001 0.000 0.265 742 M C 2.297 178.167 176.300 -0.717 0.000 1.066 742 M CA 0.987 55.829 55.300 -0.763 0.000 1.127 742 M CB -0.607 31.118 32.600 -1.459 0.000 1.379 742 M HN 0.200 nan 8.290 nan 0.000 0.420 743 K N 0.336 120.467 120.400 -0.448 0.000 2.032 743 K HA -0.215 4.106 4.320 0.001 0.000 0.209 743 K C 1.987 178.494 176.600 -0.155 0.000 1.048 743 K CA 1.662 57.862 56.287 -0.145 0.000 0.927 743 K CB -1.038 31.435 32.500 -0.046 0.000 0.712 743 K HN 0.315 nan 8.250 nan 0.000 0.441 744 Y N 0.612 120.686 120.300 -0.376 0.000 2.181 744 Y HA -0.136 4.416 4.550 0.004 0.000 0.288 744 Y C 1.627 177.342 175.900 -0.308 0.000 1.146 744 Y CA 1.836 59.708 58.100 -0.381 0.000 1.164 744 Y CB -0.069 37.965 38.460 -0.710 0.000 0.982 744 Y HN 0.045 nan 8.280 nan 0.000 0.515 745 L N -0.400 120.651 121.223 -0.287 0.000 2.027 745 L HA -0.158 4.183 4.340 0.001 0.000 0.206 745 L C 2.843 179.602 176.870 -0.186 0.000 1.074 745 L CA 1.049 55.690 54.840 -0.332 0.000 0.745 745 L CB -1.044 40.903 42.059 -0.187 0.000 0.898 745 L HN 0.329 nan 8.230 nan 0.000 0.433 746 A N 0.067 122.807 122.820 -0.133 0.000 1.908 746 A HA -0.249 4.072 4.320 0.001 0.000 0.218 746 A C 1.901 179.464 177.584 -0.036 0.000 1.181 746 A CA 2.098 54.130 52.037 -0.008 0.000 0.627 746 A CB -0.582 18.494 19.000 0.128 0.000 0.818 746 A HN 0.364 nan 8.150 nan 0.000 0.445 747 D N -0.483 119.853 120.400 -0.106 0.000 2.144 747 D HA -0.111 4.529 4.640 0.001 0.000 0.199 747 D C 1.648 177.875 176.300 -0.121 0.000 0.984 747 D CA 0.986 54.922 54.000 -0.108 0.000 0.834 747 D CB -0.274 40.440 40.800 -0.143 0.000 0.955 747 D HN 0.279 nan 8.370 nan 0.000 0.465 748 M N 0.106 119.580 119.600 -0.211 0.000 2.659 748 M HA -0.018 4.463 4.480 0.001 0.000 0.243 748 M C 0.244 176.606 176.300 0.104 0.000 1.111 748 M CA 0.360 55.603 55.300 -0.094 0.000 1.070 748 M CB -1.017 31.488 32.600 -0.157 0.000 1.525 748 M HN -0.032 nan 8.290 nan 0.000 0.517 749 N N 0.440 119.183 118.700 0.071 0.000 2.754 749 N HA -0.263 4.478 4.740 0.001 0.000 0.248 749 N C -1.168 174.461 175.510 0.197 0.000 1.093 749 N CA 0.359 53.487 53.050 0.130 0.000 0.699 749 N CB -1.675 36.904 38.487 0.152 0.000 1.016 749 N HN 0.469 nan 8.380 nan 0.000 0.552 750 Y N -0.252 120.028 120.300 -0.032 0.000 2.334 750 Y HA 0.580 5.130 4.550 0.000 0.000 0.336 750 Y C -0.457 175.377 175.900 -0.109 0.000 0.960 750 Y CA -0.836 57.154 58.100 -0.184 0.000 1.164 750 Y CB 1.076 39.316 38.460 -0.367 0.000 1.155 750 Y HN -0.033 nan 8.280 nan 0.000 0.478 751 V N 7.055 126.597 119.914 -0.621 0.000 2.406 751 V HA 0.046 4.167 4.120 0.001 0.000 0.272 751 V C 1.217 176.893 176.094 -0.697 0.000 1.043 751 V CA -0.283 61.787 62.300 -0.383 0.000 0.915 751 V CB 0.878 32.617 31.823 -0.140 0.000 0.988 751 V HN 0.918 nan 8.190 nan 0.000 0.466 752 H N 5.394 124.249 119.070 -0.359 0.000 2.299 752 H HA -0.043 4.514 4.556 0.001 0.000 0.302 752 H C 1.645 176.868 175.328 -0.175 0.000 1.078 752 H CA 2.189 58.114 56.048 -0.205 0.000 1.323 752 H CB 0.370 30.113 29.762 -0.032 0.000 1.381 752 H HN 0.739 nan 8.280 nan 0.000 0.498 753 R N -1.098 119.475 120.500 0.122 0.000 3.746 753 R HA -0.192 4.148 4.340 0.001 0.000 0.465 753 R C -0.154 176.269 176.300 0.205 0.000 0.725 753 R CA 1.447 57.616 56.100 0.115 0.000 1.545 753 R CB -1.496 28.633 30.300 -0.284 0.000 2.197 753 R HN 0.351 nan 8.270 nan 0.000 0.438 754 D N 0.313 120.924 120.400 0.351 0.000 2.837 754 D HA 0.155 4.796 4.640 0.001 0.000 0.340 754 D C -0.915 175.418 176.300 0.056 0.000 1.451 754 D CA -0.434 53.688 54.000 0.204 0.000 0.798 754 D CB 0.408 41.266 40.800 0.096 0.000 1.169 754 D HN 0.043 nan 8.370 nan 0.000 0.449 755 L N 1.673 122.887 121.223 -0.015 0.000 2.477 755 L HA 0.558 4.898 4.340 0.001 0.000 0.272 755 L C -0.453 176.338 176.870 -0.133 0.000 1.157 755 L CA 0.308 54.995 54.840 -0.255 0.000 0.889 755 L CB 0.056 42.078 42.059 -0.061 0.000 1.158 755 L HN 0.201 nan 8.230 nan 0.000 0.473 756 A N 3.982 126.648 122.820 -0.257 0.000 2.597 756 A HA 0.695 5.016 4.320 0.001 0.000 0.292 756 A C 0.471 177.951 177.584 -0.174 0.000 1.057 756 A CA -0.168 51.674 52.037 -0.325 0.000 0.674 756 A CB 0.355 18.727 19.000 -1.048 0.000 1.278 756 A HN 1.054 nan 8.150 nan 0.000 0.416 757 A N 0.823 123.632 122.820 -0.018 0.000 1.940 757 A HA -0.149 4.172 4.320 0.001 0.000 0.219 757 A C 1.933 179.485 177.584 -0.054 0.000 1.176 757 A CA 2.052 54.085 52.037 -0.007 0.000 0.631 757 A CB -0.624 18.422 19.000 0.077 0.000 0.814 757 A HN 1.158 nan 8.150 nan 0.000 0.446 758 R N -0.735 119.707 120.500 -0.095 0.000 2.241 758 R HA -0.023 4.317 4.340 0.001 0.000 0.224 758 R C 0.395 176.625 176.300 -0.117 0.000 1.101 758 R CA 1.509 57.554 56.100 -0.093 0.000 0.995 758 R CB -0.438 29.787 30.300 -0.125 0.000 0.870 758 R HN 0.351 nan 8.270 nan 0.000 0.463 759 N N 0.462 119.064 118.700 -0.164 0.000 2.235 759 N HA 0.140 4.881 4.740 0.001 0.000 0.209 759 N C -0.623 174.800 175.510 -0.144 0.000 1.122 759 N CA 0.148 53.106 53.050 -0.154 0.000 0.845 759 N CB 0.596 38.971 38.487 -0.187 0.000 1.004 759 N HN 0.138 nan 8.380 nan 0.000 0.499 760 I N 1.586 122.087 120.570 -0.115 0.000 2.404 760 I HA 0.363 4.534 4.170 0.001 0.000 0.293 760 I C 0.256 176.323 176.117 -0.083 0.000 0.992 760 I CA -0.671 60.572 61.300 -0.096 0.000 1.149 760 I CB 1.581 39.531 38.000 -0.083 0.000 1.315 760 I HN -0.230 nan 8.210 nan 0.000 0.446 761 L N 5.768 126.938 121.223 -0.088 0.000 2.334 761 L HA 0.692 5.032 4.340 0.001 0.000 0.272 761 L C -0.520 176.251 176.870 -0.166 0.000 1.020 761 L CA -0.991 53.778 54.840 -0.119 0.000 0.812 761 L CB 2.101 44.096 42.059 -0.105 0.000 1.264 761 L HN 0.191 nan 8.230 nan 0.000 0.439 762 V N 1.231 120.994 119.914 -0.253 0.000 2.588 762 V HA 0.360 4.481 4.120 0.001 0.000 0.304 762 V C -0.291 175.574 176.094 -0.381 0.000 1.042 762 V CA -0.902 61.188 62.300 -0.351 0.000 0.877 762 V CB 1.627 33.103 31.823 -0.580 0.000 0.996 762 V HN 0.891 nan 8.190 nan 0.000 0.425 763 N N 2.764 121.283 118.700 -0.301 0.000 2.476 763 N HA 0.186 4.927 4.740 0.001 0.000 0.287 763 N C 1.370 176.731 175.510 -0.248 0.000 1.262 763 N CA -0.057 52.837 53.050 -0.260 0.000 0.980 763 N CB 0.655 39.041 38.487 -0.168 0.000 1.163 763 N HN 0.536 nan 8.380 nan 0.000 0.592 764 S N -0.949 114.653 115.700 -0.162 0.000 2.419 764 S HA -0.127 4.343 4.470 0.001 0.000 0.233 764 S C 0.813 175.370 174.600 -0.071 0.000 1.016 764 S CA 0.973 59.113 58.200 -0.100 0.000 0.974 764 S CB -0.896 62.280 63.200 -0.040 0.000 0.786 764 S HN 0.700 nan 8.310 nan 0.000 0.492 765 N N 1.217 119.869 118.700 -0.080 0.000 2.314 765 N HA 0.424 5.164 4.740 0.001 0.000 0.200 765 N C -0.192 175.266 175.510 -0.087 0.000 1.135 765 N CA 0.322 53.337 53.050 -0.057 0.000 0.835 765 N CB 0.018 38.476 38.487 -0.048 0.000 0.989 765 N HN 0.252 nan 8.380 nan 0.000 0.478 766 L N -1.238 119.896 121.223 -0.149 0.000 4.759 766 L HA -0.199 4.141 4.340 0.001 0.000 0.419 766 L C -0.458 176.301 176.870 -0.185 0.000 1.093 766 L CA -0.125 54.592 54.840 -0.204 0.000 1.037 766 L CB -1.945 40.017 42.059 -0.161 0.000 2.095 766 L HN -0.028 nan 8.230 nan 0.000 0.739 767 V N 0.326 120.148 119.914 -0.153 0.000 2.572 767 V HA 0.053 4.173 4.120 0.001 0.000 0.291 767 V C 0.848 176.859 176.094 -0.139 0.000 1.039 767 V CA 0.091 62.317 62.300 -0.123 0.000 1.055 767 V CB 1.268 33.029 31.823 -0.102 0.000 0.969 767 V HN 0.314 nan 8.190 nan 0.000 0.482 768 C N 6.296 125.531 119.300 -0.108 0.000 2.319 768 C HA 0.583 5.043 4.460 0.001 0.000 0.335 768 C C 0.252 175.206 174.990 -0.060 0.000 1.274 768 C CA -1.068 57.892 59.018 -0.098 0.000 1.806 768 C CB 0.168 27.859 27.740 -0.081 0.000 2.329 768 C HN 0.852 nan 8.230 nan 0.000 0.524 769 K N 2.328 122.693 120.400 -0.057 0.000 2.427 769 K HA 0.554 4.874 4.320 0.001 0.000 0.252 769 K C -1.143 175.451 176.600 -0.009 0.000 0.931 769 K CA -0.628 55.649 56.287 -0.017 0.000 0.793 769 K CB 1.992 34.487 32.500 -0.008 0.000 1.211 769 K HN 0.387 nan 8.250 nan 0.000 0.426 770 V N 2.505 122.429 119.914 0.017 0.000 2.655 770 V HA 0.059 4.179 4.120 0.001 0.000 0.300 770 V C 0.664 176.793 176.094 0.059 0.000 1.044 770 V CA 0.244 62.535 62.300 -0.016 0.000 1.095 770 V CB 0.721 32.541 31.823 -0.005 0.000 0.952 770 V HN 1.032 nan 8.190 nan 0.000 0.485 771 S N 2.241 117.883 115.700 -0.097 0.000 3.081 771 S HA 0.614 5.084 4.470 0.001 0.000 0.316 771 S C -0.225 174.168 174.600 -0.343 0.000 1.089 771 S CA -0.014 58.137 58.200 -0.082 0.000 0.897 771 S CB 1.359 64.564 63.200 0.008 0.000 1.358 771 S HN 0.815 nan 8.310 nan 0.000 0.678 772 D N -0.258 120.035 120.400 -0.178 0.000 2.848 772 D HA -0.114 4.526 4.640 0.001 0.000 0.245 772 D C -1.081 174.989 176.300 -0.384 0.000 1.122 772 D CA 0.498 54.401 54.000 -0.163 0.000 0.769 772 D CB -1.823 38.938 40.800 -0.065 0.000 1.025 772 D HN 0.403 nan 8.370 nan 0.000 0.423 798 I N 1.855 122.590 120.570 0.274 0.000 2.151 798 I HA -0.224 3.947 4.170 0.001 0.000 0.243 798 I C 2.126 178.305 176.117 0.102 0.000 1.080 798 I CA 1.955 63.337 61.300 0.138 0.000 1.339 798 I CB -0.828 37.202 38.000 0.050 0.000 1.039 798 I HN 0.273 nan 8.210 nan 0.000 0.409 799 R N -0.535 120.011 120.500 0.076 0.000 2.339 799 R HA -0.138 4.203 4.340 0.001 0.000 0.199 799 R C 1.378 177.651 176.300 -0.046 0.000 1.018 799 R CA 0.617 56.668 56.100 -0.082 0.000 1.036 799 R CB -0.393 29.792 30.300 -0.192 0.000 0.899 799 R HN 0.445 nan 8.270 nan 0.000 0.473 800 W N 1.176 122.597 121.300 0.202 0.000 2.868 800 W HA 0.225 4.885 4.660 0.001 0.000 0.320 800 W C -0.368 176.321 176.519 0.283 0.000 1.076 800 W CA -0.276 57.227 57.345 0.262 0.000 1.576 800 W CB 0.793 30.368 29.460 0.191 0.000 1.030 800 W HN -0.100 nan 8.180 nan 0.000 0.558 801 T N 1.410 116.159 114.554 0.325 0.000 2.837 801 T HA 0.561 4.912 4.350 0.001 0.000 0.285 801 T C 0.336 174.850 174.700 -0.310 0.000 0.984 801 T CA -0.311 61.855 62.100 0.109 0.000 1.049 801 T CB 2.261 71.190 68.868 0.103 0.000 0.947 801 T HN -0.041 nan 8.240 nan 0.000 0.472 802 A N 4.332 126.835 122.820 -0.527 0.000 2.386 802 A HA 0.449 4.770 4.320 0.001 0.000 0.248 802 A C -1.267 175.870 177.584 -0.745 0.000 1.082 802 A CA -1.304 50.069 52.037 -1.106 0.000 0.789 802 A CB -0.199 18.424 19.000 -0.630 0.000 1.025 802 A HN 0.538 nan 8.150 nan 0.000 0.490 803 P HA -0.224 nan 4.420 nan 0.000 0.214 803 P C 0.786 177.929 177.300 -0.263 0.000 1.169 803 P CA 2.062 64.900 63.100 -0.437 0.000 0.908 803 P CB 0.033 31.512 31.700 -0.369 0.000 0.791 804 E N -0.241 119.838 120.200 -0.202 0.000 2.265 804 E HA -0.104 4.247 4.350 0.001 0.000 0.196 804 E C 1.930 178.437 176.600 -0.154 0.000 0.996 804 E CA 1.376 57.746 56.400 -0.050 0.000 0.832 804 E CB -1.351 28.312 29.700 -0.061 0.000 0.756 804 E HN 0.226 nan 8.360 nan 0.000 0.491 805 A N 0.563 123.167 122.820 -0.359 0.000 1.970 805 A HA 0.048 4.369 4.320 0.001 0.000 0.216 805 A C 2.143 179.394 177.584 -0.556 0.000 1.170 805 A CA 0.754 52.379 52.037 -0.686 0.000 0.645 805 A CB -0.307 18.152 19.000 -0.902 0.000 0.816 805 A HN 0.220 nan 8.150 nan 0.000 0.447 806 I N -1.413 118.959 120.570 -0.330 0.000 2.494 806 I HA -0.144 4.026 4.170 0.001 0.000 0.250 806 I C 2.692 178.700 176.117 -0.181 0.000 1.112 806 I CA 1.166 62.347 61.300 -0.199 0.000 1.438 806 I CB -0.272 37.624 38.000 -0.173 0.000 1.111 806 I HN 0.432 nan 8.210 nan 0.000 0.431 807 Q N 0.756 120.424 119.800 -0.220 0.000 2.016 807 Q HA -0.178 4.162 4.340 0.001 0.000 0.200 807 Q C 1.229 176.944 176.000 -0.475 0.000 0.978 807 Q CA 1.928 57.513 55.803 -0.364 0.000 0.833 807 Q CB 0.070 28.548 28.738 -0.433 0.000 0.895 807 Q HN 0.532 nan 8.270 nan 0.000 0.427 808 Y N -0.629 119.605 120.300 -0.110 0.000 2.555 808 Y HA 0.362 4.914 4.550 0.002 0.000 0.259 808 Y C -0.181 175.679 175.900 -0.067 0.000 1.179 808 Y CA -0.285 57.771 58.100 -0.074 0.000 1.230 808 Y CB 0.583 39.002 38.460 -0.068 0.000 1.146 808 Y HN 0.048 nan 8.280 nan 0.000 0.526 809 R N 0.280 120.773 120.500 -0.011 0.000 3.627 809 R HA -0.228 4.113 4.340 0.001 0.000 0.281 809 R C -0.763 175.554 176.300 0.028 0.000 1.140 809 R CA 0.685 56.797 56.100 0.020 0.000 0.761 809 R CB -1.930 28.467 30.300 0.162 0.000 1.181 809 R HN 0.322 nan 8.270 nan 0.000 0.472 810 K N 1.041 121.365 120.400 -0.126 0.000 2.268 810 K HA 0.263 4.584 4.320 0.001 0.000 0.276 810 K C -0.608 175.870 176.600 -0.203 0.000 1.080 810 K CA -0.202 56.054 56.287 -0.051 0.000 0.910 810 K CB 0.522 33.004 32.500 -0.030 0.000 1.163 810 K HN -0.087 nan 8.250 nan 0.000 0.465 811 F N 1.554 121.518 119.950 0.024 0.000 2.427 811 F HA 0.306 4.833 4.527 0.000 0.000 0.346 811 F C 0.947 176.757 175.800 0.017 0.000 1.120 811 F CA -0.394 57.618 58.000 0.019 0.000 1.033 811 F CB 1.770 40.773 39.000 0.006 0.000 1.126 811 F HN 0.452 nan 8.300 nan 0.000 0.462 812 T N -2.099 112.561 114.554 0.176 0.000 2.787 812 T HA 0.274 4.624 4.350 0.001 0.000 0.297 812 T C 0.576 175.363 174.700 0.146 0.000 1.221 812 T CA -0.736 61.438 62.100 0.124 0.000 1.006 812 T CB 1.345 70.259 68.868 0.076 0.000 1.328 812 T HN 0.235 nan 8.240 nan 0.000 0.509 813 S N 0.094 115.877 115.700 0.139 0.000 2.419 813 S HA -0.005 4.466 4.470 0.001 0.000 0.233 813 S C 2.300 177.007 174.600 0.179 0.000 1.016 813 S CA 1.126 59.458 58.200 0.220 0.000 0.974 813 S CB -0.827 62.505 63.200 0.221 0.000 0.786 813 S HN 0.890 nan 8.310 nan 0.000 0.492 814 A N 0.719 123.594 122.820 0.092 0.000 1.968 814 A HA -0.016 4.305 4.320 0.001 0.000 0.217 814 A C 2.238 179.893 177.584 0.119 0.000 1.169 814 A CA 1.607 53.673 52.037 0.048 0.000 0.638 814 A CB -0.784 18.235 19.000 0.031 0.000 0.812 814 A HN 0.455 nan 8.150 nan 0.000 0.446 815 S N -0.298 115.483 115.700 0.135 0.000 2.383 815 S HA -0.156 4.315 4.470 0.001 0.000 0.227 815 S C 1.611 176.382 174.600 0.285 0.000 1.026 815 S CA 1.530 59.821 58.200 0.152 0.000 0.981 815 S CB -0.432 62.818 63.200 0.083 0.000 0.818 815 S HN 0.557 nan 8.310 nan 0.000 0.472 816 D N 0.790 121.382 120.400 0.321 0.000 2.144 816 D HA -0.043 4.597 4.640 0.001 0.000 0.200 816 D C 2.033 178.647 176.300 0.523 0.000 0.978 816 D CA 0.820 55.085 54.000 0.443 0.000 0.833 816 D CB -0.478 40.619 40.800 0.495 0.000 0.961 816 D HN 0.270 nan 8.370 nan 0.000 0.470 817 V N 0.969 121.039 119.914 0.261 0.000 2.392 817 V HA -0.212 3.909 4.120 0.001 0.000 0.249 817 V C 2.163 178.420 176.094 0.272 0.000 1.059 817 V CA 1.289 63.580 62.300 -0.015 0.000 1.051 817 V CB -0.445 31.169 31.823 -0.348 0.000 0.658 817 V HN 0.411 nan 8.190 nan 0.000 0.455 818 W N 1.009 122.417 121.300 0.181 0.000 2.358 818 W HA -0.186 4.475 4.660 0.000 0.000 0.303 818 W C 2.472 179.229 176.519 0.396 0.000 1.208 818 W CA 1.996 59.526 57.345 0.308 0.000 1.274 818 W CB -0.510 29.101 29.460 0.252 0.000 1.138 818 W HN 0.334 nan 8.180 nan 0.000 0.515 819 S N -0.005 116.114 115.700 0.699 0.000 2.368 819 S HA -0.267 4.204 4.470 0.001 0.000 0.225 819 S C 1.507 176.387 174.600 0.467 0.000 1.030 819 S CA 1.635 60.202 58.200 0.611 0.000 0.999 819 S CB -1.104 62.398 63.200 0.504 0.000 0.844 819 S HN 0.421 nan 8.310 nan 0.000 0.459 820 Y N 2.499 123.000 120.300 0.335 0.000 2.224 820 Y HA -0.098 4.453 4.550 0.002 0.000 0.289 820 Y C 2.339 178.321 175.900 0.137 0.000 1.146 820 Y CA 1.219 59.470 58.100 0.252 0.000 1.182 820 Y CB -0.905 37.763 38.460 0.347 0.000 0.983 820 Y HN 0.223 nan 8.280 nan 0.000 0.524 821 G N 0.743 109.600 108.800 0.094 0.000 2.418 821 G HA2 -0.243 3.717 3.960 0.001 0.000 0.217 821 G HA3 -0.243 3.717 3.960 0.001 0.000 0.217 821 G C 1.548 176.484 174.900 0.059 0.000 1.158 821 G CA 1.222 46.175 45.100 -0.245 0.000 0.771 821 G HN 0.387 nan 8.290 nan 0.000 0.545 822 I N 1.044 121.855 120.570 0.401 0.000 2.226 822 I HA -0.115 4.056 4.170 0.001 0.000 0.245 822 I C 2.984 179.254 176.117 0.256 0.000 1.100 822 I CA 0.672 62.181 61.300 0.349 0.000 1.374 822 I CB -1.229 36.879 38.000 0.180 0.000 1.057 822 I HN 0.036 nan 8.210 nan 0.000 0.413 823 V N 0.610 120.622 119.914 0.163 0.000 2.392 823 V HA -0.302 3.819 4.120 0.001 0.000 0.249 823 V C 2.648 178.677 176.094 -0.108 0.000 1.059 823 V CA 1.662 63.984 62.300 0.038 0.000 1.051 823 V CB -0.570 31.183 31.823 -0.116 0.000 0.658 823 V HN 0.346 nan 8.190 nan 0.000 0.455 824 M N -1.740 117.707 119.600 -0.255 0.000 2.080 824 M HA -0.242 4.238 4.480 0.001 0.000 0.260 824 M C 2.068 178.327 176.300 -0.068 0.000 1.068 824 M CA 2.450 57.609 55.300 -0.235 0.000 1.109 824 M CB -0.458 31.978 32.600 -0.273 0.000 1.342 824 M HN 0.552 nan 8.290 nan 0.000 0.405 825 W N 1.633 122.868 121.300 -0.107 0.000 2.355 825 W HA -0.183 4.477 4.660 0.001 0.000 0.309 825 W C 2.081 178.555 176.519 -0.075 0.000 1.206 825 W CA 1.796 59.111 57.345 -0.049 0.000 1.284 825 W CB -0.181 29.292 29.460 0.021 0.000 1.145 825 W HN 0.208 nan 8.180 nan 0.000 0.502 826 E N -0.499 119.768 120.200 0.112 0.000 2.085 826 E HA -0.259 4.092 4.350 0.001 0.000 0.194 826 E C 2.073 178.576 176.600 -0.162 0.000 0.994 826 E CA 1.958 58.356 56.400 -0.003 0.000 0.801 826 E CB -0.660 29.142 29.700 0.170 0.000 0.743 826 E HN 0.169 nan 8.360 nan 0.000 0.453 827 V N 1.177 120.996 119.914 -0.159 0.000 2.358 827 V HA -0.244 3.877 4.120 0.001 0.000 0.246 827 V C 2.186 178.062 176.094 -0.364 0.000 1.047 827 V CA 1.354 63.514 62.300 -0.233 0.000 1.035 827 V CB -0.278 31.426 31.823 -0.198 0.000 0.658 827 V HN 0.325 nan 8.190 nan 0.000 0.452 828 M N -0.391 119.010 119.600 -0.332 0.000 2.394 828 M HA -0.012 4.469 4.480 0.001 0.000 0.264 828 M C 1.932 178.026 176.300 -0.343 0.000 1.073 828 M CA 1.181 56.286 55.300 -0.326 0.000 1.111 828 M CB -1.158 31.296 32.600 -0.243 0.000 1.401 828 M HN 0.288 nan 8.290 nan 0.000 0.448 829 S N -1.324 114.084 115.700 -0.488 0.000 2.577 829 S HA 0.114 4.585 4.470 0.001 0.000 0.219 829 S C -0.344 174.199 174.600 -0.095 0.000 0.962 829 S CA -0.420 57.516 58.200 -0.440 0.000 0.921 829 S CB -0.399 62.187 63.200 -1.024 0.000 0.789 829 S HN 0.460 nan 8.310 nan 0.000 0.497 830 Y N 0.935 121.129 120.300 -0.177 0.000 3.078 830 Y HA -0.255 4.296 4.550 0.002 0.000 0.202 830 Y C 1.256 177.119 175.900 -0.062 0.000 1.322 830 Y CA 0.620 58.670 58.100 -0.084 0.000 1.118 830 Y CB -1.900 36.517 38.460 -0.071 0.000 1.343 830 Y HN 0.441 nan 8.280 nan 0.000 0.499 831 G N -0.590 108.222 108.800 0.020 0.000 2.159 831 G HA2 -0.326 3.634 3.960 0.001 0.000 0.256 831 G HA3 -0.326 3.634 3.960 0.001 0.000 0.256 831 G C 0.067 175.012 174.900 0.075 0.000 0.977 831 G CA 0.188 45.327 45.100 0.065 0.000 0.652 831 G HN 0.587 nan 8.290 nan 0.000 0.531 832 E N 0.496 120.700 120.200 0.007 0.000 2.418 832 E HA 0.390 4.741 4.350 0.001 0.000 0.261 832 E C 0.922 177.611 176.600 0.147 0.000 1.070 832 E CA -0.441 55.995 56.400 0.061 0.000 0.931 832 E CB 0.296 29.977 29.700 -0.031 0.000 0.954 832 E HN 0.418 nan 8.360 nan 0.000 0.439 833 R N 4.075 124.672 120.500 0.162 0.000 2.389 833 R HA 0.210 4.551 4.340 0.001 0.000 0.295 833 R C -2.135 174.131 176.300 -0.056 0.000 1.075 833 R CA -1.749 54.428 56.100 0.127 0.000 1.005 833 R CB 0.335 30.717 30.300 0.137 0.000 0.987 833 R HN 0.405 nan 8.270 nan 0.000 0.452 834 P HA -0.037 nan 4.420 nan 0.000 0.263 834 P C -1.127 175.734 177.300 -0.733 0.000 1.195 834 P CA 0.493 63.137 63.100 -0.760 0.000 0.762 834 P CB 0.089 31.249 31.700 -0.900 0.000 0.799 835 Y N 0.753 120.396 120.300 -1.095 0.000 4.668 835 Y HA -0.319 4.232 4.550 0.001 0.000 0.234 835 Y C 1.230 177.066 175.900 -0.106 0.000 1.056 835 Y CA 0.906 58.637 58.100 -0.615 0.000 2.025 835 Y CB -2.874 35.388 38.460 -0.330 0.000 1.613 835 Y HN 0.481 nan 8.280 nan 0.000 0.653 836 W N -0.939 120.390 121.300 0.048 0.000 1.806 836 W HA -0.441 4.220 4.660 0.002 0.000 0.271 836 W C 1.663 178.228 176.519 0.076 0.000 1.063 836 W CA 1.320 58.721 57.345 0.093 0.000 1.018 836 W CB -1.493 28.021 29.460 0.090 0.000 0.880 836 W HN 0.148 nan 8.180 nan 0.000 0.554 837 D N 1.109 121.727 120.400 0.363 0.000 2.312 837 D HA 0.004 4.645 4.640 0.001 0.000 0.211 837 D C 1.303 177.687 176.300 0.140 0.000 0.964 837 D CA 0.951 55.069 54.000 0.196 0.000 0.877 837 D CB -0.116 40.770 40.800 0.143 0.000 0.924 837 D HN 0.064 nan 8.370 nan 0.000 0.515 838 M N 0.984 120.682 119.600 0.164 0.000 2.216 838 M HA -0.087 4.394 4.480 0.001 0.000 0.328 838 M C 0.609 176.929 176.300 0.033 0.000 1.062 838 M CA 0.797 56.144 55.300 0.079 0.000 1.012 838 M CB 0.346 32.993 32.600 0.079 0.000 1.622 838 M HN -0.155 nan 8.290 nan 0.000 0.448 839 T N 2.499 117.050 114.554 -0.005 0.000 2.881 839 T HA 0.271 4.621 4.350 0.001 0.000 0.278 839 T C 0.260 174.929 174.700 -0.051 0.000 0.982 839 T CA -0.855 61.237 62.100 -0.013 0.000 0.989 839 T CB 0.574 69.436 68.868 -0.012 0.000 1.058 839 T HN 0.621 nan 8.240 nan 0.000 0.529 843 V N 2.654 122.420 119.914 -0.246 0.000 2.270 843 V HA -0.135 3.986 4.120 0.001 0.000 0.245 843 V C 2.651 178.550 176.094 -0.325 0.000 1.043 843 V CA 1.439 63.476 62.300 -0.438 0.000 1.014 843 V CB -0.481 30.978 31.823 -0.607 0.000 0.645 843 V HN 0.213 nan 8.190 nan 0.000 0.447 844 I N 0.738 121.171 120.570 -0.229 0.000 2.208 844 I HA -0.243 3.928 4.170 0.001 0.000 0.245 844 I C 2.422 178.462 176.117 -0.129 0.000 1.097 844 I CA 1.600 62.797 61.300 -0.172 0.000 1.363 844 I CB -0.616 37.302 38.000 -0.137 0.000 1.051 844 I HN 0.395 nan 8.210 nan 0.000 0.413 845 N N 1.258 119.888 118.700 -0.116 0.000 2.142 845 N HA -0.119 4.622 4.740 0.001 0.000 0.186 845 N C 1.986 177.455 175.510 -0.068 0.000 1.023 845 N CA 1.601 54.600 53.050 -0.084 0.000 0.852 845 N CB -0.314 38.124 38.487 -0.081 0.000 0.998 845 N HN 0.354 nan 8.380 nan 0.000 0.424 846 A N 2.018 124.783 122.820 -0.092 0.000 1.908 846 A HA -0.101 4.220 4.320 0.001 0.000 0.218 846 A C 2.137 179.774 177.584 0.088 0.000 1.181 846 A CA 0.954 52.970 52.037 -0.035 0.000 0.627 846 A CB -0.465 18.462 19.000 -0.121 0.000 0.818 846 A HN 0.109 nan 8.150 nan 0.000 0.445 847 I N 0.302 120.887 120.570 0.025 0.000 2.361 847 I HA -0.179 3.992 4.170 0.001 0.000 0.251 847 I C 2.254 178.402 176.117 0.052 0.000 1.133 847 I CA 1.261 62.597 61.300 0.061 0.000 1.413 847 I CB -1.373 36.623 38.000 -0.007 0.000 1.073 847 I HN 0.371 nan 8.210 nan 0.000 0.424 848 E N 0.772 120.976 120.200 0.007 0.000 2.072 848 E HA -0.174 4.176 4.350 0.001 0.000 0.191 848 E C 1.815 178.432 176.600 0.029 0.000 0.985 848 E CA 0.759 57.162 56.400 0.005 0.000 0.801 848 E CB -0.283 29.404 29.700 -0.022 0.000 0.750 848 E HN 0.619 nan 8.360 nan 0.000 0.452 849 Q N 0.980 120.803 119.800 0.039 0.000 2.387 849 Q HA -0.034 4.307 4.340 0.001 0.000 0.211 849 Q C -0.545 175.508 176.000 0.089 0.000 0.952 849 Q CA 0.044 55.878 55.803 0.052 0.000 0.957 849 Q CB 0.054 28.817 28.738 0.041 0.000 1.002 849 Q HN 0.146 nan 8.270 nan 0.000 0.502 850 D N -0.753 119.703 120.400 0.093 0.000 2.870 850 D HA -0.236 4.405 4.640 0.001 0.000 0.228 850 D C -0.679 175.695 176.300 0.124 0.000 1.147 850 D CA 0.869 54.928 54.000 0.098 0.000 0.757 850 D CB -1.383 39.460 40.800 0.072 0.000 1.091 850 D HN 0.445 nan 8.370 nan 0.000 0.429 851 Y N 1.194 121.511 120.300 0.028 0.000 2.309 851 Y HA 0.427 4.978 4.550 0.001 0.000 0.327 851 Y C 0.259 176.169 175.900 0.016 0.000 1.172 851 Y CA -0.013 58.104 58.100 0.028 0.000 1.280 851 Y CB 0.715 39.184 38.460 0.016 0.000 1.234 851 Y HN -0.158 nan 8.280 nan 0.000 0.512 852 R N 6.115 126.058 120.500 -0.929 0.000 2.604 852 R HA 0.339 4.679 4.340 0.001 0.000 0.281 852 R C -1.334 174.418 176.300 -0.914 0.000 1.020 852 R CA -1.109 54.524 56.100 -0.779 0.000 0.899 852 R CB 1.620 31.794 30.300 -0.210 0.000 1.205 852 R HN 0.866 nan 8.270 nan 0.000 0.450 853 L N 4.972 125.647 121.223 -0.914 0.000 2.578 853 L HA 0.035 4.376 4.340 0.001 0.000 0.279 853 L C -1.443 175.434 176.870 0.012 0.000 1.227 853 L CA -0.634 53.809 54.840 -0.661 0.000 0.900 853 L CB 0.051 41.308 42.059 -1.336 0.000 1.144 853 L HN 0.244 nan 8.230 nan 0.000 0.496 854 P HA 0.183 nan 4.420 nan 0.000 0.274 854 P C -2.656 174.718 177.300 0.123 0.000 1.256 854 P CA -1.694 61.504 63.100 0.164 0.000 0.795 854 P CB -0.024 31.808 31.700 0.220 0.000 1.038 855 P HA 0.245 nan 4.420 nan 0.000 0.271 855 P C -2.424 174.896 177.300 0.034 0.000 1.220 855 P CA -1.271 61.636 63.100 -0.322 0.000 0.768 855 P CB -0.837 30.558 31.700 -0.508 0.000 0.848 856 P HA 0.124 nan 4.420 nan 0.000 0.271 856 P C 0.441 177.729 177.300 -0.020 0.000 1.244 856 P CA -0.098 62.962 63.100 -0.065 0.000 0.793 856 P CB 0.314 31.820 31.700 -0.323 0.000 0.984 857 M N 2.014 121.612 119.600 -0.003 0.000 2.252 857 M HA -0.049 4.432 4.480 0.001 0.000 0.348 857 M C -0.174 176.130 176.300 0.007 0.000 1.334 857 M CA 0.927 56.233 55.300 0.009 0.000 1.071 857 M CB -0.368 32.241 32.600 0.014 0.000 1.763 857 M HN 0.389 nan 8.290 nan 0.000 0.452 858 D N 1.334 121.737 120.400 0.006 0.000 3.076 858 D HA -0.183 4.457 4.640 0.001 0.000 0.218 858 D C -0.320 175.986 176.300 0.010 0.000 1.156 858 D CA 0.690 54.696 54.000 0.011 0.000 0.921 858 D CB -1.896 38.917 40.800 0.022 0.000 1.113 858 D HN 0.678 nan 8.370 nan 0.000 0.418 859 C N 1.495 120.793 119.300 -0.004 0.000 2.499 859 C HA 0.447 4.907 4.460 0.001 0.000 0.386 859 C C -1.778 173.215 174.990 0.004 0.000 1.293 859 C CA -1.548 57.464 59.018 -0.009 0.000 1.884 859 C CB -0.200 27.525 27.740 -0.025 0.000 2.509 859 C HN 0.025 nan 8.230 nan 0.000 0.566 860 P HA 0.084 nan 4.420 nan 0.000 0.266 860 P C 0.665 177.984 177.300 0.031 0.000 1.195 860 P CA 0.410 63.519 63.100 0.015 0.000 0.768 860 P CB 0.679 32.385 31.700 0.010 0.000 0.838 861 S N 2.324 118.043 115.700 0.032 0.000 2.383 861 S HA -0.215 4.256 4.470 0.001 0.000 0.229 861 S C 1.930 176.560 174.600 0.051 0.000 1.030 861 S CA 1.597 59.829 58.200 0.053 0.000 1.002 861 S CB -0.716 62.507 63.200 0.038 0.000 0.829 861 S HN 0.634 nan 8.310 nan 0.000 0.467 862 A N 1.335 124.168 122.820 0.022 0.000 1.902 862 A HA -0.028 4.293 4.320 0.001 0.000 0.217 862 A C 2.120 179.698 177.584 -0.011 0.000 1.181 862 A CA 1.161 53.200 52.037 0.002 0.000 0.623 862 A CB -0.690 18.309 19.000 -0.003 0.000 0.818 862 A HN 0.458 nan 8.150 nan 0.000 0.443 863 L N -1.631 119.593 121.223 0.002 0.000 2.056 863 L HA -0.194 4.146 4.340 0.001 0.000 0.207 863 L C 2.704 179.560 176.870 -0.024 0.000 1.078 863 L CA 1.659 56.490 54.840 -0.015 0.000 0.749 863 L CB -0.614 41.440 42.059 -0.008 0.000 0.901 863 L HN 0.638 nan 8.230 nan 0.000 0.433 864 H N -0.452 118.574 119.070 -0.073 0.000 2.389 864 H HA -0.198 4.359 4.556 0.002 0.000 0.299 864 H C 2.255 177.499 175.328 -0.141 0.000 1.081 864 H CA 1.526 57.522 56.048 -0.086 0.000 1.345 864 H CB 0.453 30.209 29.762 -0.010 0.000 1.393 864 H HN 0.258 nan 8.280 nan 0.000 0.520 865 Q N 1.030 120.751 119.800 -0.132 0.000 2.084 865 Q HA -0.128 4.213 4.340 0.001 0.000 0.202 865 Q C 2.384 178.229 176.000 -0.258 0.000 0.978 865 Q CA 1.306 56.996 55.803 -0.188 0.000 0.844 865 Q CB -0.612 28.078 28.738 -0.080 0.000 0.898 865 Q HN 0.448 nan 8.270 nan 0.000 0.426 866 L N -0.442 120.652 121.223 -0.215 0.000 2.131 866 L HA -0.073 4.268 4.340 0.001 0.000 0.210 866 L C 2.017 178.651 176.870 -0.394 0.000 1.092 866 L CA 1.767 56.473 54.840 -0.225 0.000 0.759 866 L CB -0.468 41.512 42.059 -0.132 0.000 0.903 866 L HN 0.351 nan 8.230 nan 0.000 0.435 867 M N -1.536 117.724 119.600 -0.566 0.000 2.099 867 M HA -0.217 4.264 4.480 0.001 0.000 0.262 867 M C 2.168 177.676 176.300 -1.320 0.000 1.067 867 M CA 1.733 56.381 55.300 -1.087 0.000 1.124 867 M CB -0.444 31.439 32.600 -1.195 0.000 1.353 867 M HN 0.228 nan 8.290 nan 0.000 0.410 868 L N -0.015 120.689 121.223 -0.865 0.000 2.042 868 L HA -0.271 4.070 4.340 0.001 0.000 0.210 868 L C 2.005 178.670 176.870 -0.343 0.000 1.076 868 L CA 1.079 55.629 54.840 -0.484 0.000 0.749 868 L CB -1.001 40.855 42.059 -0.339 0.000 0.893 868 L HN 0.307 nan 8.230 nan 0.000 0.432 869 D N -0.302 119.901 120.400 -0.327 0.000 2.123 869 D HA -0.179 4.461 4.640 0.001 0.000 0.196 869 D C 2.225 178.401 176.300 -0.206 0.000 0.992 869 D CA 1.428 55.306 54.000 -0.204 0.000 0.833 869 D CB -0.413 40.282 40.800 -0.175 0.000 0.954 869 D HN 0.391 nan 8.370 nan 0.000 0.455 870 C N 0.087 119.169 119.300 -0.362 0.000 2.432 870 C HA -0.094 4.367 4.460 0.001 0.000 0.282 870 C C 1.383 176.252 174.990 -0.202 0.000 1.388 870 C CA -0.298 58.540 59.018 -0.300 0.000 1.777 870 C CB -0.917 26.583 27.740 -0.400 0.000 1.882 870 C HN 0.406 nan 8.230 nan 0.000 0.520 871 W N 1.293 122.344 121.300 -0.415 0.000 3.121 871 W HA 0.317 4.977 4.660 0.001 0.000 0.441 871 W C 0.312 176.738 176.519 -0.155 0.000 0.878 871 W CA -0.615 56.255 57.345 -0.792 0.000 2.101 871 W CB -1.173 27.621 29.460 -1.110 0.000 1.067 871 W HN 0.378 nan 8.180 nan 0.000 0.834 872 Q N 0.869 120.811 119.800 0.236 0.000 2.304 872 Q HA 0.013 4.354 4.340 0.001 0.000 0.260 872 Q C 1.632 177.846 176.000 0.357 0.000 0.965 872 Q CA 0.159 56.101 55.803 0.231 0.000 0.898 872 Q CB 1.748 30.578 28.738 0.153 0.000 1.196 872 Q HN 0.263 nan 8.270 nan 0.000 0.402 873 K N 2.335 122.899 120.400 0.273 0.000 2.059 873 K HA -0.224 4.097 4.320 0.001 0.000 0.212 873 K C 0.030 176.721 176.600 0.152 0.000 1.050 873 K CA 1.704 58.117 56.287 0.210 0.000 0.927 873 K CB 0.133 32.703 32.500 0.116 0.000 0.714 873 K HN 0.565 nan 8.250 nan 0.000 0.447 874 D N -0.150 120.341 120.400 0.152 0.000 2.339 874 D HA 0.015 4.656 4.640 0.001 0.000 0.241 874 D C 1.020 177.434 176.300 0.190 0.000 1.183 874 D CA -0.294 53.811 54.000 0.175 0.000 0.859 874 D CB 0.849 41.825 40.800 0.294 0.000 1.067 874 D HN 0.223 nan 8.370 nan 0.000 0.484 875 R N 3.353 123.922 120.500 0.115 0.000 2.170 875 R HA -0.190 4.151 4.340 0.001 0.000 0.242 875 R C 0.724 177.055 176.300 0.051 0.000 1.145 875 R CA 0.945 57.100 56.100 0.092 0.000 0.984 875 R CB -0.432 29.895 30.300 0.044 0.000 0.869 875 R HN 0.365 nan 8.270 nan 0.000 0.455 876 N N 0.835 119.547 118.700 0.020 0.000 2.309 876 N HA -0.129 4.612 4.740 0.001 0.000 0.182 876 N C 0.932 176.342 175.510 -0.167 0.000 1.018 876 N CA 1.294 54.289 53.050 -0.092 0.000 0.876 876 N CB -0.202 38.190 38.487 -0.158 0.000 0.972 876 N HN 0.549 nan 8.380 nan 0.000 0.434 877 H N 0.003 119.076 119.070 0.004 0.000 2.551 877 H HA 0.214 4.772 4.556 0.003 0.000 0.266 877 H C 0.340 175.659 175.328 -0.015 0.000 0.964 877 H CA 0.022 56.068 56.048 -0.004 0.000 1.180 877 H CB 0.371 30.137 29.762 0.007 0.000 1.408 877 H HN 0.009 nan 8.280 nan 0.000 0.563 878 R N 2.513 123.063 120.500 0.084 0.000 2.543 878 R HA 0.107 4.448 4.340 0.001 0.000 0.277 878 R C -2.252 174.013 176.300 -0.059 0.000 1.074 878 R CA -1.631 54.481 56.100 0.020 0.000 1.076 878 R CB -0.041 30.289 30.300 0.050 0.000 0.993 878 R HN 0.164 nan 8.270 nan 0.000 0.459 879 P HA 0.038 nan 4.420 nan 0.000 0.272 879 P C -0.846 176.319 177.300 -0.226 0.000 1.230 879 P CA -0.133 62.882 63.100 -0.142 0.000 0.788 879 P CB 0.675 32.288 31.700 -0.146 0.000 0.949 880 K N 1.376 121.659 120.400 -0.194 0.000 2.098 880 K HA 0.216 4.536 4.320 0.001 0.000 0.257 880 K C 1.312 177.747 176.600 -0.275 0.000 0.999 880 K CA -0.545 55.609 56.287 -0.223 0.000 0.924 880 K CB -0.031 32.413 32.500 -0.095 0.000 1.028 880 K HN 0.387 nan 8.250 nan 0.000 0.466 881 F N 0.767 120.650 119.950 -0.111 0.000 2.202 881 F HA -0.200 4.327 4.527 -0.000 0.000 0.301 881 F C 2.251 177.965 175.800 -0.143 0.000 1.082 881 F CA 1.712 59.607 58.000 -0.176 0.000 1.313 881 F CB -0.327 38.572 39.000 -0.168 0.000 1.024 881 F HN 0.805 nan 8.300 nan 0.000 0.495 882 G N -0.673 108.160 108.800 0.055 0.000 2.440 882 G HA2 -0.252 3.709 3.960 0.001 0.000 0.218 882 G HA3 -0.252 3.709 3.960 0.001 0.000 0.218 882 G C 1.475 176.365 174.900 -0.017 0.000 1.154 882 G CA 0.680 45.791 45.100 0.018 0.000 0.767 882 G HN 0.341 nan 8.290 nan 0.000 0.552 883 Q N -0.292 119.479 119.800 -0.048 0.000 2.119 883 Q HA 0.052 4.393 4.340 0.001 0.000 0.201 883 Q C 2.622 178.579 176.000 -0.070 0.000 0.972 883 Q CA 0.753 56.521 55.803 -0.059 0.000 0.847 883 Q CB -0.162 28.530 28.738 -0.076 0.000 0.903 883 Q HN 0.527 nan 8.270 nan 0.000 0.433 884 I N 0.032 120.538 120.570 -0.107 0.000 2.163 884 I HA -0.295 3.876 4.170 0.001 0.000 0.243 884 I C 2.219 178.296 176.117 -0.067 0.000 1.085 884 I CA 0.998 62.224 61.300 -0.122 0.000 1.347 884 I CB -0.364 37.486 38.000 -0.250 0.000 1.044 884 I HN 0.046 nan 8.210 nan 0.000 0.408 885 V N 0.972 120.857 119.914 -0.047 0.000 2.287 885 V HA -0.315 3.806 4.120 0.001 0.000 0.248 885 V C 2.274 178.362 176.094 -0.010 0.000 1.053 885 V CA 2.013 64.303 62.300 -0.017 0.000 1.027 885 V CB -0.868 30.954 31.823 -0.000 0.000 0.646 885 V HN 0.471 nan 8.190 nan 0.000 0.447 886 N N 0.046 118.737 118.700 -0.014 0.000 2.069 886 N HA -0.166 4.575 4.740 0.001 0.000 0.191 886 N C 1.907 177.409 175.510 -0.013 0.000 1.031 886 N CA 2.192 55.235 53.050 -0.011 0.000 0.852 886 N CB -0.310 38.168 38.487 -0.015 0.000 1.018 886 N HN 0.511 nan 8.380 nan 0.000 0.423 887 T N 2.078 116.619 114.554 -0.021 0.000 2.708 887 T HA -0.037 4.314 4.350 0.001 0.000 0.266 887 T C 2.173 176.866 174.700 -0.010 0.000 1.037 887 T CA 0.705 62.793 62.100 -0.020 0.000 1.146 887 T CB -0.219 68.629 68.868 -0.032 0.000 0.865 887 T HN 0.164 nan 8.240 nan 0.000 0.435 888 L N 0.854 122.075 121.223 -0.003 0.000 2.046 888 L HA -0.108 4.233 4.340 0.001 0.000 0.208 888 L C 2.486 179.360 176.870 0.005 0.000 1.077 888 L CA 1.136 55.981 54.840 0.009 0.000 0.747 888 L CB -0.580 41.495 42.059 0.027 0.000 0.896 888 L HN 0.142 nan 8.230 nan 0.000 0.432 889 D N -0.032 120.370 120.400 0.003 0.000 2.178 889 D HA -0.183 4.457 4.640 0.001 0.000 0.201 889 D C 2.127 178.428 176.300 0.001 0.000 0.980 889 D CA 1.062 55.064 54.000 0.003 0.000 0.842 889 D CB 0.086 40.887 40.800 0.003 0.000 0.948 889 D HN 0.081 nan 8.370 nan 0.000 0.472 890 K N 0.162 120.561 120.400 -0.002 0.000 2.062 890 K HA 0.046 4.367 4.320 0.001 0.000 0.205 890 K C 2.090 178.689 176.600 -0.002 0.000 1.051 890 K CA 0.718 57.003 56.287 -0.003 0.000 0.941 890 K CB -0.143 32.354 32.500 -0.006 0.000 0.719 890 K HN 0.049 nan 8.250 nan 0.000 0.440 891 M N -0.122 119.477 119.600 -0.002 0.000 2.080 891 M HA -0.145 4.336 4.480 0.001 0.000 0.260 891 M C 2.030 178.331 176.300 0.002 0.000 1.068 891 M CA 1.659 56.959 55.300 -0.000 0.000 1.109 891 M CB -0.386 32.214 32.600 -0.001 0.000 1.342 891 M HN 0.084 nan 8.290 nan 0.000 0.405 892 I N -0.546 120.026 120.570 0.002 0.000 2.226 892 I HA -0.282 3.889 4.170 0.001 0.000 0.245 892 I C 2.680 178.799 176.117 0.003 0.000 1.100 892 I CA 1.033 62.335 61.300 0.003 0.000 1.374 892 I CB -0.430 37.571 38.000 0.003 0.000 1.057 892 I HN 0.262 nan 8.210 nan 0.000 0.413 893 R N 0.965 121.467 120.500 0.002 0.000 2.092 893 R HA -0.016 4.325 4.340 0.001 0.000 0.231 893 R C 0.407 176.708 176.300 0.002 0.000 1.119 893 R CA 1.005 57.107 56.100 0.002 0.000 0.970 893 R CB -0.789 29.512 30.300 0.001 0.000 0.864 893 R HN 0.500 nan 8.270 nan 0.000 0.440 894 N N 0.758 119.459 118.700 0.002 0.000 2.976 894 N HA 0.157 4.898 4.740 0.001 0.000 0.255 894 N C -2.225 173.287 175.510 0.003 0.000 1.312 894 N CA -1.253 51.798 53.050 0.002 0.000 0.897 894 N CB 1.516 40.004 38.487 0.001 0.000 1.184 894 N HN -0.115 nan 8.380 nan 0.000 0.497 895 P HA -0.171 nan 4.420 nan 0.000 0.218 895 P C 0.882 178.185 177.300 0.006 0.000 1.146 895 P CA 1.088 64.191 63.100 0.007 0.000 0.813 895 P CB 0.275 31.980 31.700 0.008 0.000 0.778 896 N N -0.741 117.963 118.700 0.005 0.000 2.289 896 N HA -0.104 4.637 4.740 0.001 0.000 0.184 896 N C 1.647 177.159 175.510 0.005 0.000 1.016 896 N CA 1.591 54.644 53.050 0.005 0.000 0.872 896 N CB -0.549 37.941 38.487 0.004 0.000 0.973 896 N HN 0.266 nan 8.380 nan 0.000 0.433 897 S N 0.368 116.070 115.700 0.004 0.000 2.469 897 S HA -0.003 4.468 4.470 0.001 0.000 0.238 897 S C 1.889 176.492 174.600 0.004 0.000 0.998 897 S CA 0.497 58.698 58.200 0.003 0.000 0.957 897 S CB -0.356 62.844 63.200 0.000 0.000 0.764 897 S HN 0.256 nan 8.310 nan 0.000 0.514 898 L N -0.122 121.104 121.223 0.005 0.000 2.375 898 L HA 0.189 4.530 4.340 0.001 0.000 0.215 898 L C 1.247 178.122 176.870 0.009 0.000 1.108 898 L CA 0.088 54.932 54.840 0.007 0.000 0.830 898 L CB -0.266 41.798 42.059 0.008 0.000 0.959 898 L HN 0.088 nan 8.230 nan 0.000 0.457 899 K N 0.000 120.405 120.400 0.008 0.000 2.780 899 K HA 0.000 4.321 4.320 0.001 0.000 0.191 899 K CA 0.000 56.292 56.287 0.008 0.000 0.838 899 K CB 0.000 32.504 32.500 0.007 0.000 1.064 899 K HN 0.000 nan 8.250 nan 0.000 0.543