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 1ddj_1_A DATA FIRST_RESID 545 DATA SEQUENCE SFDcGKPQVE PKKcPGRVVG GcVAHPHSWP WQVSLRTRFG MHFcGGTLIS DATA SEQUENCE PEWVLTAAHc LEKSPRPSSY KVILGAHQEV NLEPHVQEIE VSRLFLEPTR DATA SEQUENCE KDIALLKLSS PAVITDKVIP AcLPSPNYVV ADRTEcFITG WGETQGTFGA DATA SEQUENCE GLLKEAQLPV IENKVcNRYE FLNGRVQSTE LcAGHLAGGT DScQGDAGGP DATA SEQUENCE LVcFEKDKYI LQGVTSWGLG cARPNKPGVY VRVSRFVTWI EGVMRNN 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 545 S HA 0.000 nan 4.470 nan 0.000 0.327 545 S C 0.000 174.527 174.600 -0.122 0.000 1.055 545 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 545 S CB 0.000 63.141 63.200 -0.099 0.000 0.593 546 F N 2.658 122.639 119.950 0.052 0.000 2.382 546 F HA 0.399 4.927 4.527 0.002 0.000 0.361 546 F C 0.071 175.920 175.800 0.081 0.000 1.109 546 F CA -0.556 57.485 58.000 0.069 0.000 1.031 546 F CB 1.091 40.138 39.000 0.078 0.000 1.234 546 F HN 0.288 nan 8.300 nan 0.000 0.445 547 D N 2.714 123.244 120.400 0.216 0.000 2.345 547 D HA 0.127 4.767 4.640 0.001 0.000 0.247 547 D C 0.341 176.770 176.300 0.214 0.000 1.108 547 D CA -0.188 53.911 54.000 0.165 0.000 0.894 547 D CB 1.294 42.153 40.800 0.099 0.000 1.203 547 D HN 0.552 nan 8.370 nan 0.000 0.430 548 c N -0.027 118.672 118.600 0.165 0.000 2.746 548 c HA 0.427 4.998 4.570 0.001 0.000 0.403 548 c C 1.836 176.033 174.090 0.179 0.000 1.270 548 c CA 0.083 56.512 56.329 0.168 0.000 1.978 548 c CB -0.596 41.957 42.510 0.072 0.000 2.724 548 c HN 0.975 nan 8.230 nan 0.000 0.678 549 G N 1.582 110.501 108.800 0.198 0.000 2.186 549 G HA2 -0.260 3.701 3.960 0.001 0.000 0.266 549 G HA3 -0.260 3.701 3.960 0.001 0.000 0.266 549 G C -0.014 175.239 174.900 0.590 0.000 0.982 549 G CA 0.783 46.011 45.100 0.213 0.000 0.670 549 G HN 0.966 nan 8.290 nan 0.000 0.533 550 K N 1.490 122.212 120.400 0.537 0.000 2.478 550 K HA 0.335 4.656 4.320 0.001 0.000 0.236 550 K C -2.522 174.311 176.600 0.389 0.000 1.021 550 K CA -1.702 54.855 56.287 0.449 0.000 1.010 550 K CB 2.310 34.989 32.500 0.298 0.000 1.331 550 K HN 0.171 nan 8.250 nan 0.000 0.470 551 P HA 0.029 nan 4.420 nan 0.000 0.272 551 P C 0.089 177.435 177.300 0.077 0.000 1.223 551 P CA -0.150 62.986 63.100 0.060 0.000 0.784 551 P CB 1.013 32.586 31.700 -0.212 0.000 0.923 552 Q N 0.201 120.029 119.800 0.048 0.000 2.339 552 Q HA 0.118 4.459 4.340 0.001 0.000 0.205 552 Q C 0.202 176.194 176.000 -0.013 0.000 0.925 552 Q CA 0.717 56.561 55.803 0.068 0.000 0.898 552 Q CB -0.185 28.629 28.738 0.126 0.000 1.013 552 Q HN 0.249 nan 8.270 nan 0.000 0.504 553 V N 1.984 121.852 119.914 -0.078 0.000 2.350 553 V HA 0.183 4.304 4.120 0.001 0.000 0.276 553 V C -0.054 175.939 176.094 -0.169 0.000 1.028 553 V CA -0.821 61.407 62.300 -0.120 0.000 0.860 553 V CB 1.457 33.199 31.823 -0.136 0.000 0.990 553 V HN 0.016 nan 8.190 nan 0.000 0.453 554 E N 7.306 127.434 120.200 -0.120 0.000 2.376 554 E HA 0.211 4.562 4.350 0.001 0.000 0.266 554 E C -2.433 174.069 176.600 -0.163 0.000 1.009 554 E CA -1.410 54.915 56.400 -0.125 0.000 0.902 554 E CB 0.653 30.317 29.700 -0.060 0.000 0.972 554 E HN 0.429 nan 8.360 nan 0.000 0.439 555 P HA -0.041 nan 4.420 nan 0.000 0.266 555 P C 0.158 177.218 177.300 -0.401 0.000 1.195 555 P CA 0.030 62.739 63.100 -0.652 0.000 0.768 555 P CB 0.685 31.718 31.700 -1.111 0.000 0.838 556 K N 3.112 123.147 120.400 -0.607 0.000 2.063 556 K HA -0.193 4.128 4.320 0.001 0.000 0.208 556 K C 0.035 176.489 176.600 -0.245 0.000 1.048 556 K CA 1.406 57.322 56.287 -0.618 0.000 0.928 556 K CB -0.284 31.789 32.500 -0.712 0.000 0.713 556 K HN 0.291 nan 8.250 nan 0.000 0.442 557 K N 0.284 120.543 120.400 -0.236 0.000 3.353 557 K HA -0.166 4.155 4.320 0.001 0.000 0.272 557 K C -0.878 175.834 176.600 0.187 0.000 1.071 557 K CA 0.284 56.529 56.287 -0.072 0.000 0.789 557 K CB -2.274 30.254 32.500 0.045 0.000 1.325 557 K HN 0.456 nan 8.250 nan 0.000 0.464 558 c N 2.222 120.954 118.600 0.220 0.000 2.334 558 c HA 0.009 4.580 4.570 0.001 0.000 0.395 558 c C -1.445 172.796 174.090 0.252 0.000 1.507 558 c CA -1.130 55.331 56.329 0.220 0.000 1.494 558 c CB -0.430 42.219 42.510 0.233 0.000 2.509 558 c HN 0.376 nan 8.230 nan 0.000 0.599 559 P HA 0.091 nan 4.420 nan 0.000 0.264 559 P C 0.767 178.129 177.300 0.104 0.000 1.193 559 P CA 0.927 64.095 63.100 0.113 0.000 0.763 559 P CB 0.379 32.120 31.700 0.068 0.000 0.810 560 G N 4.637 113.489 108.800 0.086 0.000 2.469 560 G HA2 -0.303 3.658 3.960 0.001 0.000 0.220 560 G HA3 -0.303 3.658 3.960 0.001 0.000 0.220 560 G C 1.409 176.346 174.900 0.061 0.000 1.136 560 G CA 0.532 45.684 45.100 0.087 0.000 0.759 560 G HN 0.634 nan 8.290 nan 0.000 0.562 561 R N -0.135 120.374 120.500 0.015 0.000 2.241 561 R HA 0.053 4.394 4.340 0.001 0.000 0.224 561 R C 0.502 176.795 176.300 -0.012 0.000 1.101 561 R CA 0.582 56.662 56.100 -0.034 0.000 0.995 561 R CB -0.482 29.804 30.300 -0.024 0.000 0.870 561 R HN 0.176 nan 8.270 nan 0.000 0.463 562 V N 3.676 123.609 119.914 0.032 0.000 2.071 562 V HA -0.007 4.114 4.120 0.001 0.000 0.254 562 V C 1.724 177.860 176.094 0.069 0.000 1.456 562 V CA -0.099 62.227 62.300 0.044 0.000 1.383 562 V CB 0.584 32.441 31.823 0.056 0.000 1.433 562 V HN 0.293 nan 8.190 nan 0.000 0.499 563 V N 0.894 120.842 119.914 0.057 0.000 2.828 563 V HA -0.080 4.041 4.120 0.001 0.000 0.260 563 V C 1.991 178.139 176.094 0.090 0.000 1.101 563 V CA 2.222 64.582 62.300 0.099 0.000 1.123 563 V CB -0.964 30.900 31.823 0.068 0.000 0.704 563 V HN 0.618 nan 8.190 nan 0.000 0.493 564 G N -0.384 108.460 108.800 0.074 0.000 2.777 564 G HA2 0.455 4.416 3.960 0.001 0.000 0.211 564 G HA3 0.455 4.416 3.960 0.001 0.000 0.211 564 G C 0.927 175.879 174.900 0.085 0.000 1.149 564 G CA 0.574 45.722 45.100 0.079 0.000 0.785 564 G HN 1.595 nan 8.290 nan 0.000 0.536 565 G N -1.940 106.913 108.800 0.088 0.000 2.710 565 G HA2 0.004 3.964 3.960 0.001 0.000 0.668 565 G HA3 0.004 3.964 3.960 0.001 0.000 0.668 565 G C -0.536 174.415 174.900 0.086 0.000 1.320 565 G CA -0.502 44.652 45.100 0.091 0.000 0.860 565 G HN 0.783 nan 8.290 nan 0.000 0.538 566 c N -1.126 117.522 118.600 0.080 0.000 2.994 566 c HA 0.712 5.282 4.570 0.001 0.000 0.304 566 c C 0.640 174.761 174.090 0.052 0.000 1.273 566 c CA -0.629 55.739 56.329 0.064 0.000 1.537 566 c CB 1.558 44.097 42.510 0.048 0.000 2.001 566 c HN 0.925 nan 8.230 nan 0.000 0.471 567 V N 2.610 122.559 119.914 0.058 0.000 2.555 567 V HA 0.443 4.564 4.120 0.001 0.000 0.286 567 V C 0.870 177.004 176.094 0.067 0.000 1.044 567 V CA 0.073 62.413 62.300 0.067 0.000 1.026 567 V CB 0.695 32.584 31.823 0.111 0.000 0.981 567 V HN 1.066 nan 8.190 nan 0.000 0.480 568 A N 4.552 127.432 122.820 0.099 0.000 2.366 568 A HA 0.378 4.699 4.320 0.001 0.000 0.249 568 A C 0.183 177.813 177.584 0.076 0.000 1.084 568 A CA -0.382 51.711 52.037 0.093 0.000 0.794 568 A CB -0.074 19.065 19.000 0.232 0.000 1.034 568 A HN 0.858 nan 8.150 nan 0.000 0.491 569 H N 1.071 120.068 119.070 -0.122 0.000 2.848 569 H HA 0.218 4.774 4.556 0.001 0.000 0.341 569 H C -2.223 172.903 175.328 -0.337 0.000 1.060 569 H CA -1.346 54.567 56.048 -0.224 0.000 1.444 569 H CB -0.023 29.582 29.762 -0.263 0.000 1.446 569 H HN 0.319 nan 8.280 nan 0.000 0.583 570 P HA 0.008 nan 4.420 nan 0.000 0.264 570 P C -0.386 176.632 177.300 -0.471 0.000 1.193 570 P CA 0.480 63.130 63.100 -0.749 0.000 0.763 570 P CB 0.124 31.312 31.700 -0.854 0.000 0.810 571 H N 0.024 119.031 119.070 -0.105 0.000 2.992 571 H HA -0.159 4.398 4.556 0.001 0.000 0.266 571 H C 0.848 176.009 175.328 -0.279 0.000 1.200 571 H CA 0.874 56.841 56.048 -0.136 0.000 1.135 571 H CB -2.283 27.414 29.762 -0.108 0.000 1.282 571 H HN 0.463 nan 8.280 nan 0.000 0.351 572 S N -1.585 113.889 115.700 -0.377 0.000 2.593 572 S HA 0.029 4.500 4.470 0.001 0.000 0.217 572 S C 0.295 174.215 174.600 -1.133 0.000 0.966 572 S CA -0.009 57.778 58.200 -0.689 0.000 0.914 572 S CB 0.037 62.769 63.200 -0.780 0.000 0.776 572 S HN 0.499 nan 8.310 nan 0.000 0.523 573 W N 2.284 123.248 121.300 -0.560 0.000 2.104 573 W HA 0.412 5.073 4.660 0.002 0.000 0.291 573 W C -2.216 173.705 176.519 -0.997 0.000 0.936 573 W CA -2.146 54.594 57.345 -1.007 0.000 1.856 573 W CB 1.199 30.279 29.460 -0.634 0.000 2.036 573 W HN 0.033 nan 8.180 nan 0.000 0.393 574 P HA -0.198 nan 4.420 nan 0.000 0.221 574 P C 0.790 177.992 177.300 -0.163 0.000 1.145 574 P CA 1.697 64.567 63.100 -0.383 0.000 0.795 574 P CB 0.069 31.611 31.700 -0.264 0.000 0.775 575 W N -0.711 120.674 121.300 0.142 0.000 3.197 575 W HA 0.403 5.064 4.660 0.001 0.000 0.274 575 W C 0.612 177.206 176.519 0.125 0.000 1.297 575 W CA -0.645 56.774 57.345 0.122 0.000 1.662 575 W CB -1.519 28.012 29.460 0.119 0.000 1.106 575 W HN -0.170 nan 8.180 nan 0.000 0.663 576 Q N 2.499 122.338 119.800 0.066 0.000 2.247 576 Q HA 0.210 4.551 4.340 0.001 0.000 0.288 576 Q C -0.575 175.565 176.000 0.234 0.000 1.079 576 Q CA 0.358 56.252 55.803 0.151 0.000 0.932 576 Q CB 0.654 29.399 28.738 0.011 0.000 1.133 576 Q HN 0.153 nan 8.270 nan 0.000 0.377 577 V N 3.466 123.532 119.914 0.253 0.000 2.732 577 V HA 0.620 4.741 4.120 0.001 0.000 0.310 577 V C -0.422 175.855 176.094 0.306 0.000 1.053 577 V CA -0.662 61.779 62.300 0.235 0.000 0.957 577 V CB 2.046 33.963 31.823 0.156 0.000 1.018 577 V HN 0.803 nan 8.190 nan 0.000 0.452 578 S N 3.784 119.622 115.700 0.229 0.000 2.707 578 S HA 0.560 5.031 4.470 0.001 0.000 0.312 578 S C -0.949 173.656 174.600 0.009 0.000 1.116 578 S CA -0.591 57.740 58.200 0.219 0.000 1.078 578 S CB 0.502 63.776 63.200 0.125 0.000 0.997 578 S HN 0.599 nan 8.310 nan 0.000 0.477 579 L N 5.781 126.876 121.223 -0.212 0.000 2.331 579 L HA 0.533 4.873 4.340 0.001 0.000 0.278 579 L C 0.443 177.136 176.870 -0.295 0.000 1.106 579 L CA -0.316 54.330 54.840 -0.324 0.000 0.824 579 L CB 0.645 42.297 42.059 -0.677 0.000 1.142 579 L HN 0.631 nan 8.230 nan 0.000 0.443 580 R N 1.458 122.012 120.500 0.090 0.000 2.740 580 R HA 0.414 4.754 4.340 0.001 0.000 0.282 580 R C -0.155 176.374 176.300 0.382 0.000 0.969 580 R CA -0.679 55.580 56.100 0.265 0.000 0.918 580 R CB 2.014 32.394 30.300 0.132 0.000 1.175 580 R HN 0.666 nan 8.270 nan 0.000 0.464 581 T N -1.493 113.213 114.554 0.254 0.000 2.701 581 T HA 0.044 4.394 4.350 0.001 0.000 0.303 581 T C 1.477 176.143 174.700 -0.057 0.000 1.030 581 T CA -0.435 61.634 62.100 -0.051 0.000 1.010 581 T CB 0.657 69.428 68.868 -0.163 0.000 1.007 581 T HN 0.732 nan 8.240 nan 0.000 0.532 582 R N 0.124 120.498 120.500 -0.210 0.000 2.091 582 R HA -0.053 4.288 4.340 0.001 0.000 0.238 582 R C 2.140 178.512 176.300 0.120 0.000 1.136 582 R CA 1.747 57.770 56.100 -0.128 0.000 0.959 582 R CB -0.870 29.254 30.300 -0.293 0.000 0.856 582 R HN 0.702 nan 8.270 nan 0.000 0.437 583 F N 0.670 120.584 119.950 -0.060 0.000 2.661 583 F HA 0.168 4.696 4.527 0.001 0.000 0.298 583 F C 1.155 176.941 175.800 -0.022 0.000 1.137 583 F CA 0.227 58.203 58.000 -0.040 0.000 1.454 583 F CB 0.477 39.451 39.000 -0.045 0.000 1.103 583 F HN 0.509 nan 8.300 nan 0.000 0.577 584 G N 1.232 110.136 108.800 0.173 0.000 2.145 584 G HA2 -0.241 3.720 3.960 0.001 0.000 0.145 584 G HA3 -0.241 3.720 3.960 0.001 0.000 0.145 584 G C -0.145 174.813 174.900 0.097 0.000 1.017 584 G CA -0.429 44.735 45.100 0.107 0.000 0.682 584 G HN 0.235 nan 8.290 nan 0.000 0.504 585 M N 1.588 121.261 119.600 0.121 0.000 2.129 585 M HA 0.557 5.038 4.480 0.001 0.000 0.348 585 M C 0.513 176.932 176.300 0.197 0.000 1.116 585 M CA -0.981 54.395 55.300 0.128 0.000 1.022 585 M CB 0.615 33.282 32.600 0.111 0.000 1.599 585 M HN 0.393 nan 8.290 nan 0.000 0.449 586 H N 4.915 124.009 119.070 0.041 0.000 2.928 586 H HA 0.117 4.674 4.556 0.001 0.000 0.338 586 H C -0.395 175.028 175.328 0.158 0.000 1.047 586 H CA 0.903 56.958 56.048 0.010 0.000 1.435 586 H CB 0.417 30.065 29.762 -0.190 0.000 1.428 586 H HN 0.659 nan 8.280 nan 0.000 0.590 587 F N 1.025 120.654 119.950 -0.536 0.000 2.964 587 F HA 0.413 4.941 4.527 0.002 0.000 0.371 587 F C -0.733 174.864 175.800 -0.339 0.000 1.026 587 F CA -0.618 57.199 58.000 -0.306 0.000 1.106 587 F CB -0.011 38.925 39.000 -0.106 0.000 1.135 587 F HN 0.523 nan 8.300 nan 0.000 0.557 588 c N 0.361 118.280 118.600 -1.134 0.000 3.332 588 c HA 0.863 5.434 4.570 0.001 0.000 0.329 588 c C 0.509 174.331 174.090 -0.446 0.000 1.434 588 c CA -0.249 55.655 56.329 -0.707 0.000 1.314 588 c CB 1.280 43.302 42.510 -0.814 0.000 1.664 588 c HN 0.688 nan 8.230 nan 0.000 0.457 589 G N -0.559 108.136 108.800 -0.174 0.000 2.735 589 G HA2 0.864 4.825 3.960 0.001 0.000 0.301 589 G HA3 0.864 4.825 3.960 0.001 0.000 0.301 589 G C -0.547 174.341 174.900 -0.021 0.000 1.279 589 G CA 0.091 45.212 45.100 0.036 0.000 1.019 589 G HN 1.492 nan 8.290 nan 0.000 0.497 590 G N -2.094 106.743 108.800 0.062 0.000 2.441 590 G HA2 0.566 4.527 3.960 0.001 0.000 0.294 590 G HA3 0.566 4.527 3.960 0.001 0.000 0.294 590 G C -1.413 173.563 174.900 0.127 0.000 1.393 590 G CA -0.311 44.823 45.100 0.056 0.000 0.796 590 G HN 0.803 nan 8.290 nan 0.000 0.494 591 T N 0.338 114.970 114.554 0.131 0.000 2.886 591 T HA 0.509 4.860 4.350 0.001 0.000 0.292 591 T C -0.886 173.925 174.700 0.184 0.000 1.012 591 T CA -0.433 61.781 62.100 0.190 0.000 0.982 591 T CB 1.910 70.856 68.868 0.129 0.000 1.018 591 T HN 0.586 nan 8.240 nan 0.000 0.451 592 L N 4.483 125.852 121.223 0.244 0.000 2.313 592 L HA 0.474 4.814 4.340 0.001 0.000 0.282 592 L C 0.620 177.601 176.870 0.185 0.000 1.092 592 L CA -0.018 54.950 54.840 0.212 0.000 0.831 592 L CB 0.074 42.268 42.059 0.226 0.000 1.159 592 L HN 0.774 nan 8.230 nan 0.000 0.442 593 I N 1.123 121.789 120.570 0.161 0.000 4.154 593 I HA 0.449 4.620 4.170 0.001 0.000 0.334 593 I C 0.197 176.388 176.117 0.123 0.000 1.371 593 I CA 0.125 61.490 61.300 0.109 0.000 1.110 593 I CB 0.081 38.126 38.000 0.075 0.000 1.085 593 I HN 0.552 nan 8.210 nan 0.000 0.398 594 S N -0.756 115.052 115.700 0.179 0.000 2.597 594 S HA 0.455 4.926 4.470 0.001 0.000 0.274 594 S C -2.650 172.062 174.600 0.185 0.000 1.132 594 S CA -0.743 57.571 58.200 0.189 0.000 0.835 594 S CB 1.210 64.560 63.200 0.250 0.000 1.092 594 S HN -0.212 nan 8.310 nan 0.000 0.457 595 P HA 0.009 nan 4.420 nan 0.000 0.219 595 P C 0.665 178.000 177.300 0.059 0.000 1.146 595 P CA 1.252 64.412 63.100 0.099 0.000 0.808 595 P CB 0.035 31.785 31.700 0.083 0.000 0.779 596 E N -3.185 117.053 120.200 0.063 0.000 2.481 596 E HA 0.040 4.390 4.350 0.001 0.000 0.198 596 E C -0.281 176.075 176.600 -0.405 0.000 1.027 596 E CA -0.036 56.270 56.400 -0.157 0.000 0.900 596 E CB 0.167 29.742 29.700 -0.208 0.000 0.993 596 E HN 0.292 nan 8.360 nan 0.000 0.482 597 W N 0.395 121.714 121.300 0.031 0.000 2.819 597 W HA 0.474 5.135 4.660 0.001 0.000 0.337 597 W C -0.660 175.884 176.519 0.041 0.000 1.077 597 W CA -0.630 56.732 57.345 0.029 0.000 1.226 597 W CB 1.371 30.828 29.460 -0.004 0.000 1.419 597 W HN -0.373 nan 8.180 nan 0.000 0.502 598 V N 4.082 124.155 119.914 0.264 0.000 2.588 598 V HA 0.446 4.567 4.120 0.001 0.000 0.304 598 V C -1.132 175.076 176.094 0.190 0.000 1.042 598 V CA -1.068 61.342 62.300 0.182 0.000 0.877 598 V CB 1.842 33.729 31.823 0.107 0.000 0.996 598 V HN 0.356 nan 8.190 nan 0.000 0.425 599 L N 4.834 126.146 121.223 0.148 0.000 2.287 599 L HA 0.803 5.144 4.340 0.001 0.000 0.287 599 L C 0.037 176.952 176.870 0.074 0.000 1.022 599 L CA 1.000 55.914 54.840 0.125 0.000 0.814 599 L CB 1.614 43.736 42.059 0.105 0.000 1.217 599 L HN 0.840 nan 8.230 nan 0.000 0.420 600 T N 3.108 117.693 114.554 0.051 0.000 2.591 600 T HA 0.867 5.218 4.350 0.001 0.000 0.274 600 T C -1.120 173.561 174.700 -0.032 0.000 0.945 600 T CA -0.053 62.042 62.100 -0.008 0.000 1.087 600 T CB 1.256 70.096 68.868 -0.048 0.000 1.416 600 T HN 0.775 nan 8.240 nan 0.000 0.514 601 A N 0.296 123.075 122.820 -0.067 0.000 2.312 601 A HA 0.747 5.068 4.320 0.001 0.000 0.326 601 A C 1.363 178.923 177.584 -0.040 0.000 1.172 601 A CA 0.130 52.124 52.037 -0.072 0.000 0.821 601 A CB 0.592 19.535 19.000 -0.096 0.000 1.166 601 A HN 1.118 nan 8.150 nan 0.000 0.493 602 A N 0.775 123.573 122.820 -0.038 0.000 1.940 602 A HA -0.192 4.129 4.320 0.001 0.000 0.219 602 A C 1.821 179.412 177.584 0.013 0.000 1.176 602 A CA 2.362 54.387 52.037 -0.019 0.000 0.631 602 A CB -1.051 17.929 19.000 -0.033 0.000 0.814 602 A HN 1.194 nan 8.150 nan 0.000 0.446 603 H N -0.741 118.291 119.070 -0.062 0.000 2.426 603 H HA -0.183 4.374 4.556 0.001 0.000 0.298 603 H C 1.786 177.120 175.328 0.010 0.000 1.107 603 H CA 2.090 58.117 56.048 -0.034 0.000 1.298 603 H CB -0.543 29.182 29.762 -0.061 0.000 1.377 603 H HN 0.451 nan 8.280 nan 0.000 0.519 604 c N -0.031 118.574 118.600 0.007 0.000 2.432 604 c HA 0.019 4.589 4.570 0.001 0.000 0.282 604 c C 2.057 176.232 174.090 0.142 0.000 1.388 604 c CA 0.565 56.942 56.329 0.080 0.000 1.777 604 c CB -0.845 41.654 42.510 -0.018 0.000 1.882 604 c HN 0.544 nan 8.230 nan 0.000 0.520 605 L N 0.044 121.254 121.223 -0.020 0.000 2.741 605 L HA 0.179 4.520 4.340 0.001 0.000 0.237 605 L C 1.865 178.753 176.870 0.030 0.000 1.178 605 L CA 0.235 55.047 54.840 -0.046 0.000 0.973 605 L CB -0.613 41.311 42.059 -0.224 0.000 1.255 605 L HN 0.285 nan 8.230 nan 0.000 0.498 606 E N 0.489 120.670 120.200 -0.032 0.000 2.268 606 E HA -0.138 4.213 4.350 0.001 0.000 0.195 606 E C 1.622 178.200 176.600 -0.036 0.000 0.995 606 E CA 0.631 56.997 56.400 -0.057 0.000 0.836 606 E CB 0.322 29.935 29.700 -0.146 0.000 0.763 606 E HN 0.220 nan 8.360 nan 0.000 0.491 607 K N -0.236 120.150 120.400 -0.024 0.000 2.305 607 K HA 0.118 4.439 4.320 0.001 0.000 0.199 607 K C 0.519 177.094 176.600 -0.042 0.000 1.047 607 K CA 0.246 56.494 56.287 -0.065 0.000 0.976 607 K CB 0.859 33.267 32.500 -0.153 0.000 0.765 607 K HN -0.083 nan 8.250 nan 0.000 0.474 608 S N -0.155 115.581 115.700 0.062 0.000 2.543 608 S HA 0.359 4.830 4.470 0.001 0.000 0.273 608 S C -2.632 172.067 174.600 0.165 0.000 1.152 608 S CA -1.087 57.141 58.200 0.047 0.000 0.910 608 S CB 1.752 64.889 63.200 -0.105 0.000 1.105 608 S HN -0.179 nan 8.310 nan 0.000 0.465 609 P HA 0.239 nan 4.420 nan 0.000 0.245 609 P C -0.026 177.318 177.300 0.073 0.000 1.203 609 P CA 0.003 63.141 63.100 0.064 0.000 0.792 609 P CB 0.061 31.770 31.700 0.016 0.000 0.997 610 R N 1.251 121.796 120.500 0.075 0.000 2.316 610 R HA 0.183 4.524 4.340 0.001 0.000 0.314 610 R C -1.541 174.841 176.300 0.137 0.000 1.069 610 R CA -1.768 54.360 56.100 0.047 0.000 0.959 610 R CB -0.253 30.034 30.300 -0.022 0.000 0.987 610 R HN 0.019 nan 8.270 nan 0.000 0.446 611 P HA -0.189 nan 4.420 nan 0.000 0.216 611 P C 0.793 178.185 177.300 0.153 0.000 1.150 611 P CA 1.252 64.445 63.100 0.156 0.000 0.837 611 P CB 0.187 31.902 31.700 0.025 0.000 0.786 612 S N -1.482 114.243 115.700 0.042 0.000 2.537 612 S HA -0.075 4.395 4.470 0.001 0.000 0.240 612 S C 1.630 176.181 174.600 -0.081 0.000 0.981 612 S CA 1.232 59.428 58.200 -0.008 0.000 0.948 612 S CB -1.353 61.832 63.200 -0.026 0.000 0.759 612 S HN 0.047 nan 8.310 nan 0.000 0.531 613 S N 0.133 115.722 115.700 -0.184 0.000 2.593 613 S HA 0.283 4.754 4.470 0.001 0.000 0.217 613 S C -0.569 173.615 174.600 -0.694 0.000 0.966 613 S CA -0.227 57.666 58.200 -0.512 0.000 0.914 613 S CB -0.211 62.535 63.200 -0.756 0.000 0.776 613 S HN 0.710 nan 8.310 nan 0.000 0.523 614 Y N 1.715 122.021 120.300 0.010 0.000 2.462 614 Y HA 0.581 5.132 4.550 0.001 0.000 0.346 614 Y C -0.242 175.680 175.900 0.038 0.000 0.976 614 Y CA -1.568 56.570 58.100 0.063 0.000 1.044 614 Y CB 1.398 39.911 38.460 0.088 0.000 1.230 614 Y HN -0.066 nan 8.280 nan 0.000 0.455 615 K N 0.526 121.040 120.400 0.191 0.000 2.464 615 K HA 0.845 5.166 4.320 0.001 0.000 0.253 615 K C -1.603 175.055 176.600 0.096 0.000 0.933 615 K CA -1.103 55.248 56.287 0.107 0.000 0.801 615 K CB 2.379 34.921 32.500 0.070 0.000 1.271 615 K HN 0.458 nan 8.250 nan 0.000 0.430 616 V N -0.154 119.796 119.914 0.061 0.000 2.513 616 V HA 0.646 4.766 4.120 0.001 0.000 0.299 616 V C -0.714 175.403 176.094 0.039 0.000 1.035 616 V CA -0.867 61.462 62.300 0.048 0.000 0.889 616 V CB 1.024 32.874 31.823 0.044 0.000 0.988 616 V HN 0.744 nan 8.190 nan 0.000 0.440 617 I N 5.442 126.036 120.570 0.040 0.000 2.339 617 I HA 0.559 4.730 4.170 0.001 0.000 0.290 617 I C -0.120 176.034 176.117 0.062 0.000 0.994 617 I CA -0.218 61.097 61.300 0.026 0.000 1.191 617 I CB 1.315 39.309 38.000 -0.010 0.000 1.343 617 I HN 0.601 nan 8.210 nan 0.000 0.458 618 L N 5.481 126.731 121.223 0.045 0.000 2.346 618 L HA 0.703 5.043 4.340 0.001 0.000 0.274 618 L C 1.003 177.905 176.870 0.053 0.000 1.007 618 L CA -0.678 54.206 54.840 0.074 0.000 0.818 618 L CB 1.690 43.784 42.059 0.059 0.000 1.284 618 L HN 0.796 nan 8.230 nan 0.000 0.424 619 G N 1.390 110.268 108.800 0.130 0.000 2.141 619 G HA2 -0.194 3.766 3.960 0.001 0.000 0.242 619 G HA3 -0.194 3.766 3.960 0.001 0.000 0.242 619 G C 0.246 175.357 174.900 0.351 0.000 0.982 619 G CA 0.053 45.275 45.100 0.203 0.000 0.662 619 G HN 0.930 nan 8.290 nan 0.000 0.527 620 A N -1.088 121.910 122.820 0.297 0.000 2.272 620 A HA 0.784 5.105 4.320 0.001 0.000 0.275 620 A C 0.639 178.512 177.584 0.481 0.000 1.096 620 A CA 1.129 53.368 52.037 0.337 0.000 0.822 620 A CB 0.787 19.894 19.000 0.179 0.000 1.088 620 A HN 1.228 nan 8.150 nan 0.000 0.495 621 H N -1.755 117.509 119.070 0.324 0.000 3.412 621 H HA 0.205 4.762 4.556 0.001 0.000 0.233 621 H C 0.052 175.633 175.328 0.421 0.000 0.953 621 H CA 0.287 56.496 56.048 0.269 0.000 1.049 621 H CB 0.294 30.040 29.762 -0.027 0.000 1.406 621 H HN 0.586 nan 8.280 nan 0.000 0.557 622 Q N 0.977 120.917 119.800 0.233 0.000 2.227 622 Q HA 0.111 4.452 4.340 0.001 0.000 0.245 622 Q C 0.436 176.296 176.000 -0.233 0.000 0.926 622 Q CA 0.002 55.842 55.803 0.062 0.000 0.895 622 Q CB 2.240 31.008 28.738 0.051 0.000 1.230 622 Q HN 0.570 nan 8.270 nan 0.000 0.450 623 E N 0.832 120.785 120.200 -0.412 0.000 2.166 623 E HA -0.059 4.292 4.350 0.001 0.000 0.192 623 E C 1.036 177.388 176.600 -0.414 0.000 0.967 623 E CA 0.563 56.473 56.400 -0.816 0.000 0.840 623 E CB 0.586 29.847 29.700 -0.731 0.000 0.795 623 E HN 0.429 nan 8.360 nan 0.000 0.470 624 V N 0.537 120.323 119.914 -0.212 0.000 2.743 624 V HA 0.064 4.185 4.120 0.001 0.000 0.237 624 V C 0.280 176.329 176.094 -0.074 0.000 1.113 624 V CA 0.582 62.812 62.300 -0.115 0.000 1.141 624 V CB -0.115 31.669 31.823 -0.065 0.000 0.873 624 V HN 0.096 nan 8.190 nan 0.000 0.486 625 N N 1.625 120.295 118.700 -0.050 0.000 2.918 625 N HA 0.417 5.158 4.740 0.001 0.000 0.247 625 N C -0.616 174.890 175.510 -0.006 0.000 1.117 625 N CA -0.170 52.869 53.050 -0.019 0.000 1.005 625 N CB 0.308 38.796 38.487 0.001 0.000 1.297 625 N HN 0.315 nan 8.380 nan 0.000 0.513 626 L N 1.250 122.458 121.223 -0.025 0.000 2.483 626 L HA 0.038 4.379 4.340 0.001 0.000 0.275 626 L C 1.158 178.041 176.870 0.023 0.000 1.220 626 L CA -0.232 54.601 54.840 -0.012 0.000 0.833 626 L CB 0.298 42.327 42.059 -0.050 0.000 1.102 626 L HN 0.433 nan 8.230 nan 0.000 0.490 627 E N 2.226 122.461 120.200 0.058 0.000 2.390 627 E HA 0.115 4.466 4.350 0.001 0.000 0.261 627 E C -2.103 174.518 176.600 0.035 0.000 1.076 627 E CA -1.933 54.539 56.400 0.120 0.000 0.905 627 E CB 0.107 30.007 29.700 0.333 0.000 0.984 627 E HN 0.347 nan 8.360 nan 0.000 0.427 628 P HA -0.158 nan 4.420 nan 0.000 0.220 628 P C 1.134 178.449 177.300 0.026 0.000 1.148 628 P CA 1.295 64.419 63.100 0.040 0.000 0.803 628 P CB -0.176 31.558 31.700 0.056 0.000 0.782 629 H N -1.433 117.638 119.070 0.002 0.000 2.556 629 H HA 0.080 4.637 4.556 0.002 0.000 0.268 629 H C 0.221 175.542 175.328 -0.012 0.000 0.996 629 H CA 0.100 56.137 56.048 -0.018 0.000 1.157 629 H CB -0.841 28.891 29.762 -0.050 0.000 1.355 629 H HN -0.091 nan 8.280 nan 0.000 0.597 630 V N 2.594 122.165 119.914 -0.572 0.000 2.655 630 V HA -0.050 4.070 4.120 0.001 0.000 0.300 630 V C 0.356 176.346 176.094 -0.173 0.000 1.044 630 V CA 0.291 62.340 62.300 -0.418 0.000 1.095 630 V CB 1.137 32.804 31.823 -0.260 0.000 0.952 630 V HN 0.490 nan 8.190 nan 0.000 0.485 631 Q N 4.122 123.855 119.800 -0.111 0.000 2.257 631 Q HA 0.429 4.770 4.340 0.001 0.000 0.255 631 Q C -0.644 175.339 176.000 -0.027 0.000 0.920 631 Q CA -0.286 55.488 55.803 -0.048 0.000 0.927 631 Q CB 1.744 30.468 28.738 -0.024 0.000 1.229 631 Q HN 0.653 nan 8.270 nan 0.000 0.433 632 E N 3.180 123.370 120.200 -0.018 0.000 2.155 632 E HA 0.399 4.750 4.350 0.001 0.000 0.264 632 E C -1.083 175.519 176.600 0.002 0.000 0.886 632 E CA -0.373 56.024 56.400 -0.004 0.000 0.752 632 E CB 1.280 30.978 29.700 -0.005 0.000 1.133 632 E HN 0.446 nan 8.360 nan 0.000 0.414 633 I N 2.641 123.217 120.570 0.009 0.000 2.447 633 I HA 0.140 4.311 4.170 0.001 0.000 0.287 633 I C 0.138 176.263 176.117 0.013 0.000 1.023 633 I CA -0.703 60.600 61.300 0.005 0.000 1.083 633 I CB 1.870 39.869 38.000 -0.002 0.000 1.245 633 I HN 0.468 nan 8.210 nan 0.000 0.434 634 E N 5.490 125.697 120.200 0.010 0.000 2.418 634 E HA 0.226 4.577 4.350 0.001 0.000 0.261 634 E C -1.120 175.486 176.600 0.010 0.000 1.070 634 E CA -0.394 56.017 56.400 0.020 0.000 0.931 634 E CB 1.039 30.746 29.700 0.012 0.000 0.954 634 E HN 0.366 nan 8.360 nan 0.000 0.439 635 V N 4.342 124.278 119.914 0.036 0.000 2.432 635 V HA 0.031 4.152 4.120 0.001 0.000 0.275 635 V C 1.168 177.257 176.094 -0.007 0.000 1.043 635 V CA 0.517 62.826 62.300 0.014 0.000 0.925 635 V CB 1.082 32.945 31.823 0.066 0.000 0.985 635 V HN 0.895 nan 8.190 nan 0.000 0.466 636 S N 5.279 120.944 115.700 -0.058 0.000 2.404 636 S HA 0.230 4.700 4.470 0.001 0.000 0.223 636 S C 0.803 175.359 174.600 -0.073 0.000 1.040 636 S CA 0.069 58.232 58.200 -0.061 0.000 0.957 636 S CB 0.278 63.429 63.200 -0.081 0.000 0.826 636 S HN 0.661 nan 8.310 nan 0.000 0.491 637 R N 0.124 120.559 120.500 -0.108 0.000 2.698 637 R HA 0.600 4.941 4.340 0.001 0.000 0.275 637 R C -1.663 174.485 176.300 -0.254 0.000 1.001 637 R CA -0.571 55.415 56.100 -0.190 0.000 0.896 637 R CB 1.830 32.043 30.300 -0.146 0.000 1.218 637 R HN 0.240 nan 8.270 nan 0.000 0.462 638 L N 2.242 123.212 121.223 -0.422 0.000 2.346 638 L HA 0.626 4.967 4.340 0.001 0.000 0.274 638 L C -0.961 175.567 176.870 -0.569 0.000 1.007 638 L CA -0.731 53.920 54.840 -0.314 0.000 0.818 638 L CB 1.212 43.161 42.059 -0.184 0.000 1.284 638 L HN 0.476 nan 8.230 nan 0.000 0.424 639 F N 2.901 122.941 119.950 0.151 0.000 2.659 639 F HA 0.466 4.994 4.527 0.001 0.000 0.342 639 F C -0.240 175.750 175.800 0.316 0.000 1.168 639 F CA -0.445 57.694 58.000 0.231 0.000 1.003 639 F CB 1.385 40.525 39.000 0.233 0.000 1.267 639 F HN 0.184 nan 8.300 nan 0.000 0.463 640 L N 2.476 123.915 121.223 0.360 0.000 2.375 640 L HA 0.341 4.682 4.340 0.001 0.000 0.271 640 L C 0.700 177.684 176.870 0.190 0.000 1.107 640 L CA -0.708 54.267 54.840 0.225 0.000 0.806 640 L CB 0.676 42.789 42.059 0.090 0.000 1.146 640 L HN 0.507 nan 8.230 nan 0.000 0.447 641 E N 4.518 124.629 120.200 -0.147 0.000 2.417 641 E HA 0.008 4.359 4.350 0.001 0.000 0.261 641 E C -1.657 174.769 176.600 -0.289 0.000 1.000 641 E CA -1.311 54.709 56.400 -0.633 0.000 0.919 641 E CB 1.190 30.466 29.700 -0.707 0.000 0.955 641 E HN 0.325 nan 8.360 nan 0.000 0.455 642 P HA -0.121 nan 4.420 nan 0.000 0.223 642 P C 0.779 178.036 177.300 -0.071 0.000 1.144 642 P CA 1.174 64.229 63.100 -0.075 0.000 0.783 642 P CB 0.066 31.764 31.700 -0.005 0.000 0.771 643 T N -3.960 110.530 114.554 -0.108 0.000 3.248 643 T HA 0.308 4.659 4.350 0.001 0.000 0.271 643 T C 0.673 175.349 174.700 -0.041 0.000 1.005 643 T CA -0.650 61.418 62.100 -0.052 0.000 0.902 643 T CB -0.558 68.288 68.868 -0.037 0.000 1.102 643 T HN -0.026 nan 8.240 nan 0.000 0.548 644 R N -0.007 120.459 120.500 -0.057 0.000 3.951 644 R HA -0.105 4.236 4.340 0.001 0.000 0.352 644 R C -0.457 175.807 176.300 -0.059 0.000 1.178 644 R CA 0.588 56.660 56.100 -0.046 0.000 0.949 644 R CB -1.537 28.750 30.300 -0.021 0.000 1.452 644 R HN 0.421 nan 8.270 nan 0.000 0.540 645 K N 1.297 121.641 120.400 -0.093 0.000 2.154 645 K HA 0.085 4.406 4.320 0.001 0.000 0.264 645 K C 0.383 176.866 176.600 -0.195 0.000 1.008 645 K CA -0.458 55.755 56.287 -0.123 0.000 0.937 645 K CB 0.522 32.952 32.500 -0.116 0.000 1.002 645 K HN -0.089 nan 8.250 nan 0.000 0.469 646 D N 2.047 122.338 120.400 -0.182 0.000 2.671 646 D HA 0.193 4.834 4.640 0.001 0.000 0.228 646 D C -0.738 175.431 176.300 -0.218 0.000 1.102 646 D CA 0.130 54.036 54.000 -0.156 0.000 1.044 646 D CB -0.835 39.893 40.800 -0.121 0.000 1.113 646 D HN 0.356 nan 8.370 nan 0.000 0.480 647 I N 0.468 120.883 120.570 -0.259 0.000 2.722 647 I HA 0.619 4.790 4.170 0.001 0.000 0.292 647 I C -1.787 174.270 176.117 -0.100 0.000 1.267 647 I CA -0.477 60.675 61.300 -0.247 0.000 1.036 647 I CB 1.617 39.295 38.000 -0.536 0.000 1.281 647 I HN 0.148 nan 8.210 nan 0.000 0.423 648 A N 6.897 129.756 122.820 0.065 0.000 2.609 648 A HA 0.827 5.148 4.320 0.001 0.000 0.291 648 A C -2.189 175.573 177.584 0.297 0.000 1.096 648 A CA -0.565 51.611 52.037 0.231 0.000 0.684 648 A CB 1.737 20.803 19.000 0.110 0.000 1.282 648 A HN 0.631 nan 8.150 nan 0.000 0.412 649 L N 0.728 122.196 121.223 0.410 0.000 2.346 649 L HA 0.665 5.006 4.340 0.001 0.000 0.274 649 L C -1.168 175.948 176.870 0.410 0.000 1.007 649 L CA -0.624 54.455 54.840 0.399 0.000 0.818 649 L CB 1.792 44.074 42.059 0.372 0.000 1.284 649 L HN 0.644 nan 8.230 nan 0.000 0.424 650 L N 3.236 124.645 121.223 0.310 0.000 2.362 650 L HA 0.529 4.870 4.340 0.001 0.000 0.275 650 L C -0.446 176.420 176.870 -0.008 0.000 0.998 650 L CA -0.619 54.299 54.840 0.131 0.000 0.820 650 L CB 1.910 43.982 42.059 0.021 0.000 1.270 650 L HN 0.461 nan 8.230 nan 0.000 0.415 651 K N 3.781 124.049 120.400 -0.220 0.000 2.211 651 K HA 0.521 4.842 4.320 0.001 0.000 0.275 651 K C -0.808 175.564 176.600 -0.381 0.000 1.024 651 K CA -0.610 55.255 56.287 -0.704 0.000 0.887 651 K CB 0.975 32.985 32.500 -0.817 0.000 1.084 651 K HN 0.561 nan 8.250 nan 0.000 0.463 652 L N 3.901 124.901 121.223 -0.372 0.000 2.410 652 L HA 0.029 4.370 4.340 0.001 0.000 0.273 652 L C 1.683 178.450 176.870 -0.172 0.000 1.152 652 L CA -0.275 54.450 54.840 -0.192 0.000 0.855 652 L CB 1.198 43.177 42.059 -0.135 0.000 1.129 652 L HN 0.833 nan 8.230 nan 0.000 0.463 653 S N 0.613 116.251 115.700 -0.102 0.000 2.469 653 S HA -0.095 4.376 4.470 0.001 0.000 0.238 653 S C 0.750 175.313 174.600 -0.062 0.000 0.998 653 S CA 0.561 58.716 58.200 -0.075 0.000 0.957 653 S CB -0.069 63.105 63.200 -0.043 0.000 0.764 653 S HN 0.686 nan 8.310 nan 0.000 0.514 654 S N 1.113 116.777 115.700 -0.060 0.000 2.546 654 S HA 0.617 5.088 4.470 0.001 0.000 0.272 654 S C -3.396 171.181 174.600 -0.039 0.000 1.140 654 S CA -1.564 56.613 58.200 -0.039 0.000 0.920 654 S CB 1.426 64.613 63.200 -0.021 0.000 1.083 654 S HN -0.012 nan 8.310 nan 0.000 0.476 655 P HA 0.272 nan 4.420 nan 0.000 0.266 655 P C -0.714 176.589 177.300 0.004 0.000 1.195 655 P CA -0.084 63.011 63.100 -0.009 0.000 0.768 655 P CB 0.322 32.029 31.700 0.011 0.000 0.838 656 A N 3.392 126.221 122.820 0.015 0.000 2.440 656 A HA 0.234 4.555 4.320 0.001 0.000 0.251 656 A C 0.029 177.627 177.584 0.023 0.000 1.089 656 A CA -0.327 51.723 52.037 0.021 0.000 0.779 656 A CB -0.081 18.941 19.000 0.037 0.000 1.022 656 A HN 0.398 nan 8.150 nan 0.000 0.492 657 V N 4.976 124.898 119.914 0.014 0.000 2.387 657 V HA 0.045 4.166 4.120 0.001 0.000 0.260 657 V C 0.110 176.199 176.094 -0.009 0.000 1.054 657 V CA -0.380 61.927 62.300 0.013 0.000 0.967 657 V CB 0.061 31.890 31.823 0.009 0.000 1.036 657 V HN 0.602 nan 8.190 nan 0.000 0.481 658 I N 6.329 126.898 120.570 -0.001 0.000 2.517 658 I HA 0.234 4.405 4.170 0.001 0.000 0.285 658 I C 0.918 176.922 176.117 -0.190 0.000 1.106 658 I CA 0.727 61.981 61.300 -0.077 0.000 1.402 658 I CB 0.294 38.309 38.000 0.024 0.000 1.399 658 I HN 0.841 nan 8.210 nan 0.000 0.535 659 T N 1.852 116.175 114.554 -0.385 0.000 2.645 659 T HA 0.336 4.687 4.350 0.001 0.000 0.273 659 T C 0.816 175.029 174.700 -0.810 0.000 0.960 659 T CA -0.443 61.410 62.100 -0.413 0.000 1.051 659 T CB 1.505 70.275 68.868 -0.164 0.000 1.366 659 T HN 0.546 nan 8.240 nan 0.000 0.536 660 D N -0.166 120.002 120.400 -0.386 0.000 2.317 660 D HA -0.014 4.627 4.640 0.001 0.000 0.211 660 D C 1.170 177.335 176.300 -0.225 0.000 0.966 660 D CA 0.630 54.486 54.000 -0.239 0.000 0.876 660 D CB -0.034 40.766 40.800 0.000 0.000 0.927 660 D HN 0.636 nan 8.370 nan 0.000 0.519 661 K N -0.147 120.112 120.400 -0.235 0.000 2.358 661 K HA 0.250 4.571 4.320 0.001 0.000 0.200 661 K C -0.356 176.194 176.600 -0.083 0.000 1.030 661 K CA -0.049 56.139 56.287 -0.166 0.000 1.097 661 K CB 2.156 34.452 32.500 -0.340 0.000 0.862 661 K HN -0.067 nan 8.250 nan 0.000 0.534 662 V N 2.498 122.320 119.914 -0.154 0.000 2.445 662 V HA 0.417 4.537 4.120 0.001 0.000 0.283 662 V C -1.013 175.005 176.094 -0.127 0.000 1.014 662 V CA -0.686 61.564 62.300 -0.083 0.000 0.852 662 V CB 1.075 32.870 31.823 -0.046 0.000 1.021 662 V HN 0.089 nan 8.190 nan 0.000 0.435 663 I N 6.288 126.855 120.570 -0.004 0.000 2.722 663 I HA 0.528 4.699 4.170 0.001 0.000 0.295 663 I C -2.713 173.599 176.117 0.326 0.000 1.161 663 I CA -2.088 59.274 61.300 0.103 0.000 1.032 663 I CB 3.433 41.513 38.000 0.133 0.000 1.244 663 I HN 0.369 nan 8.210 nan 0.000 0.421 664 P HA 0.284 nan 4.420 nan 0.000 0.275 664 P C -0.885 176.580 177.300 0.275 0.000 1.228 664 P CA -0.351 62.921 63.100 0.286 0.000 0.786 664 P CB 0.809 32.616 31.700 0.179 0.000 0.927 665 A N 2.008 124.869 122.820 0.068 0.000 2.286 665 A HA 0.414 4.735 4.320 0.001 0.000 0.286 665 A C 0.112 177.572 177.584 -0.206 0.000 1.097 665 A CA -0.327 51.459 52.037 -0.419 0.000 0.821 665 A CB 0.006 18.446 19.000 -0.933 0.000 1.076 665 A HN 0.607 nan 8.150 nan 0.000 0.490 666 c N 0.430 118.894 118.600 -0.226 0.000 2.520 666 c HA 0.535 5.106 4.570 0.001 0.000 0.376 666 c C 0.439 174.453 174.090 -0.127 0.000 1.268 666 c CA -0.315 55.938 56.329 -0.126 0.000 2.414 666 c CB -0.471 41.972 42.510 -0.111 0.000 2.521 666 c HN 0.690 nan 8.230 nan 0.000 0.618 667 L N 3.428 124.597 121.223 -0.090 0.000 2.334 667 L HA 0.488 4.829 4.340 0.001 0.000 0.273 667 L C -1.867 174.954 176.870 -0.082 0.000 1.013 667 L CA -1.359 53.438 54.840 -0.071 0.000 0.816 667 L CB 1.689 43.719 42.059 -0.047 0.000 1.278 667 L HN 0.506 nan 8.230 nan 0.000 0.431 668 P HA 0.130 nan 4.420 nan 0.000 0.274 668 P C -0.799 176.465 177.300 -0.059 0.000 1.237 668 P CA -0.480 62.566 63.100 -0.090 0.000 0.793 668 P CB 1.031 32.740 31.700 0.016 0.000 0.977 669 S N 0.949 116.593 115.700 -0.093 0.000 2.576 669 S HA 0.292 4.763 4.470 0.001 0.000 0.276 669 S C -2.365 172.255 174.600 0.034 0.000 1.339 669 S CA -1.230 56.947 58.200 -0.038 0.000 1.039 669 S CB -0.802 62.367 63.200 -0.052 0.000 0.902 669 S HN 0.282 nan 8.310 nan 0.000 0.516 670 P HA 0.055 nan 4.420 nan 0.000 0.261 670 P C -0.009 177.317 177.300 0.043 0.000 1.165 670 P CA 0.708 63.823 63.100 0.025 0.000 0.759 670 P CB -0.292 31.409 31.700 0.002 0.000 0.772 671 N N -1.138 117.580 118.700 0.029 0.000 2.713 671 N HA -0.291 4.450 4.740 0.001 0.000 0.251 671 N C -0.294 175.248 175.510 0.053 0.000 1.117 671 N CA 0.305 53.364 53.050 0.014 0.000 0.770 671 N CB -1.878 36.599 38.487 -0.017 0.000 1.137 671 N HN 0.500 nan 8.380 nan 0.000 0.566 672 Y N 1.148 121.434 120.300 -0.023 0.000 2.511 672 Y HA 0.296 4.846 4.550 0.001 0.000 0.332 672 Y C 0.034 175.926 175.900 -0.014 0.000 1.177 672 Y CA -0.242 57.846 58.100 -0.020 0.000 1.422 672 Y CB 0.701 39.149 38.460 -0.021 0.000 1.271 672 Y HN -0.101 nan 8.280 nan 0.000 0.550 673 V N 8.685 128.212 119.914 -0.645 0.000 2.311 673 V HA 0.152 4.273 4.120 0.001 0.000 0.275 673 V C -0.219 175.421 176.094 -0.757 0.000 1.022 673 V CA -1.052 60.959 62.300 -0.481 0.000 0.830 673 V CB 0.873 32.526 31.823 -0.282 0.000 1.012 673 V HN 0.735 nan 8.190 nan 0.000 0.452 674 V N 6.173 125.818 119.914 -0.448 0.000 2.694 674 V HA 0.413 4.534 4.120 0.001 0.000 0.306 674 V C 1.060 177.046 176.094 -0.181 0.000 1.054 674 V CA 0.261 62.428 62.300 -0.221 0.000 1.161 674 V CB 0.905 32.749 31.823 0.035 0.000 0.916 674 V HN 1.084 nan 8.190 nan 0.000 0.490 675 A N 5.065 127.816 122.820 -0.115 0.000 2.483 675 A HA 0.208 4.528 4.320 0.001 0.000 0.238 675 A C 0.363 177.921 177.584 -0.043 0.000 1.070 675 A CA -0.005 51.988 52.037 -0.073 0.000 0.770 675 A CB -0.072 18.914 19.000 -0.023 0.000 1.008 675 A HN 1.068 nan 8.150 nan 0.000 0.497 676 D N 0.195 120.570 120.400 -0.042 0.000 2.533 676 D HA 0.089 4.730 4.640 0.001 0.000 0.236 676 D C 1.011 177.299 176.300 -0.020 0.000 1.137 676 D CA 1.226 55.207 54.000 -0.031 0.000 0.867 676 D CB 0.023 40.808 40.800 -0.025 0.000 1.170 676 D HN 0.608 nan 8.370 nan 0.000 0.474 677 R N 0.474 120.959 120.500 -0.025 0.000 3.954 677 R HA -0.170 4.171 4.340 0.001 0.000 0.422 677 R C -0.052 176.240 176.300 -0.012 0.000 1.091 677 R CA 1.121 57.209 56.100 -0.020 0.000 1.168 677 R CB -2.194 28.102 30.300 -0.007 0.000 1.752 677 R HN 0.486 nan 8.270 nan 0.000 0.547 678 T N 1.742 116.292 114.554 -0.008 0.000 2.940 678 T HA 0.029 4.380 4.350 0.001 0.000 0.309 678 T C 0.325 175.020 174.700 -0.009 0.000 1.056 678 T CA 0.019 62.127 62.100 0.014 0.000 1.137 678 T CB 0.687 69.575 68.868 0.034 0.000 0.976 678 T HN 0.014 nan 8.240 nan 0.000 0.547 679 E N 1.756 121.963 120.200 0.012 0.000 2.259 679 E HA 0.317 4.667 4.350 0.001 0.000 0.281 679 E C -0.454 176.117 176.600 -0.048 0.000 1.037 679 E CA -0.133 56.237 56.400 -0.049 0.000 0.854 679 E CB 0.765 30.460 29.700 -0.008 0.000 1.051 679 E HN 0.587 nan 8.360 nan 0.000 0.409 680 c N 2.491 120.963 118.600 -0.213 0.000 3.108 680 c HA 0.655 5.226 4.570 0.001 0.000 0.321 680 c C -0.577 173.219 174.090 -0.490 0.000 1.357 680 c CA -0.752 55.483 56.329 -0.156 0.000 1.562 680 c CB 0.831 43.263 42.510 -0.130 0.000 2.003 680 c HN 0.655 nan 8.230 nan 0.000 0.460 681 F N 0.936 120.849 119.950 -0.062 0.000 2.561 681 F HA 0.611 5.139 4.527 0.001 0.000 0.313 681 F C -0.204 175.402 175.800 -0.325 0.000 1.126 681 F CA -0.472 57.411 58.000 -0.195 0.000 0.918 681 F CB 1.274 40.094 39.000 -0.301 0.000 1.199 681 F HN 0.450 nan 8.300 nan 0.000 0.444 682 I N 3.218 123.712 120.570 -0.126 0.000 2.392 682 I HA 0.669 4.840 4.170 0.001 0.000 0.295 682 I C -0.479 175.515 176.117 -0.204 0.000 0.985 682 I CA 0.104 61.306 61.300 -0.163 0.000 1.221 682 I CB 1.218 39.172 38.000 -0.076 0.000 1.366 682 I HN 0.728 nan 8.210 nan 0.000 0.467 683 T N 2.784 117.179 114.554 -0.265 0.000 2.906 683 T HA 0.976 5.326 4.350 0.001 0.000 0.295 683 T C -0.300 174.255 174.700 -0.241 0.000 1.075 683 T CA -0.396 61.486 62.100 -0.363 0.000 1.005 683 T CB 1.795 70.244 68.868 -0.699 0.000 1.136 683 T HN 1.158 nan 8.240 nan 0.000 0.498 684 G N -0.415 108.183 108.800 -0.337 0.000 2.337 684 G HA2 0.302 4.263 3.960 0.001 0.000 0.298 684 G HA3 0.302 4.263 3.960 0.001 0.000 0.298 684 G C -0.699 173.978 174.900 -0.371 0.000 1.335 684 G CA -0.603 44.321 45.100 -0.295 0.000 0.875 684 G HN 0.650 nan 8.290 nan 0.000 0.579 685 W N -0.012 121.292 121.300 0.007 0.000 2.848 685 W HA 0.380 5.042 4.660 0.002 0.000 0.288 685 W C 1.850 178.404 176.519 0.059 0.000 1.060 685 W CA 1.729 59.045 57.345 -0.049 0.000 1.712 685 W CB -0.745 28.569 29.460 -0.242 0.000 1.155 685 W HN 1.564 nan 8.180 nan 0.000 0.540 686 G N 1.134 110.194 108.800 0.433 0.000 2.606 686 G HA2 -0.337 3.624 3.960 0.001 0.000 0.285 686 G HA3 -0.337 3.624 3.960 0.001 0.000 0.285 686 G C -0.676 174.375 174.900 0.252 0.000 1.311 686 G CA 0.015 45.349 45.100 0.389 0.000 0.922 686 G HN 0.206 nan 8.290 nan 0.000 0.559 687 E N 1.133 121.442 120.200 0.181 0.000 2.003 687 E HA 0.449 4.800 4.350 0.001 0.000 0.279 687 E C 0.429 177.056 176.600 0.044 0.000 1.132 687 E CA 0.386 56.836 56.400 0.083 0.000 0.888 687 E CB 0.364 30.072 29.700 0.013 0.000 1.056 687 E HN 0.585 nan 8.360 nan 0.000 0.399 688 T N 4.126 118.703 114.554 0.039 0.000 2.775 688 T HA -0.010 4.341 4.350 0.001 0.000 0.281 688 T C 1.092 175.774 174.700 -0.030 0.000 0.908 688 T CA -0.622 61.483 62.100 0.008 0.000 1.123 688 T CB 0.538 69.400 68.868 -0.010 0.000 0.879 688 T HN 0.326 nan 8.240 nan 0.000 0.547 689 Q N 2.350 122.141 119.800 -0.016 0.000 2.297 689 Q HA -0.033 4.308 4.340 0.001 0.000 0.208 689 Q C 1.654 177.624 176.000 -0.050 0.000 0.981 689 Q CA 1.130 56.919 55.803 -0.022 0.000 0.876 689 Q CB -0.423 28.317 28.738 0.003 0.000 0.921 689 Q HN 0.830 nan 8.270 nan 0.000 0.446 690 G N -0.605 108.141 108.800 -0.091 0.000 3.286 690 G HA2 0.213 4.174 3.960 0.001 0.000 0.173 690 G HA3 0.213 4.174 3.960 0.001 0.000 0.173 690 G C 0.488 175.020 174.900 -0.613 0.000 1.704 690 G CA 0.751 45.653 45.100 -0.330 0.000 1.041 690 G HN 0.230 nan 8.290 nan 0.000 0.561 691 T N -0.695 113.216 114.554 -1.071 0.000 3.669 691 T HA 0.130 4.481 4.350 0.001 0.000 0.294 691 T C -0.826 173.558 174.700 -0.526 0.000 0.884 691 T CA -0.463 61.241 62.100 -0.660 0.000 0.815 691 T CB -0.197 68.343 68.868 -0.548 0.000 1.215 691 T HN 0.242 nan 8.240 nan 0.000 0.815 692 F N 1.620 121.587 119.950 0.029 0.000 2.390 692 F HA 0.611 5.139 4.527 0.002 0.000 0.361 692 F C 1.462 177.283 175.800 0.035 0.000 1.124 692 F CA -0.260 57.758 58.000 0.031 0.000 1.149 692 F CB 0.398 39.414 39.000 0.027 0.000 1.160 692 F HN 0.143 nan 8.300 nan 0.000 0.501 693 G N 1.279 110.162 108.800 0.139 0.000 2.141 693 G HA2 -0.076 3.885 3.960 0.001 0.000 0.242 693 G HA3 -0.076 3.885 3.960 0.001 0.000 0.242 693 G C 0.253 175.187 174.900 0.056 0.000 0.982 693 G CA -0.374 44.788 45.100 0.104 0.000 0.662 693 G HN 1.104 nan 8.290 nan 0.000 0.527 694 A N -0.302 122.529 122.820 0.018 0.000 2.477 694 A HA 0.670 4.991 4.320 0.001 0.000 0.246 694 A C 2.006 179.614 177.584 0.040 0.000 1.078 694 A CA 1.882 53.923 52.037 0.008 0.000 0.770 694 A CB 0.126 19.099 19.000 -0.045 0.000 1.011 694 A HN 2.356 nan 8.150 nan 0.000 0.494 695 G N 0.777 109.623 108.800 0.077 0.000 2.195 695 G HA2 -0.196 3.765 3.960 0.001 0.000 0.246 695 G HA3 -0.196 3.765 3.960 0.001 0.000 0.246 695 G C 0.002 175.000 174.900 0.164 0.000 0.984 695 G CA 0.483 45.628 45.100 0.075 0.000 0.633 695 G HN 0.916 nan 8.290 nan 0.000 0.525 696 L N -0.058 121.258 121.223 0.155 0.000 2.313 696 L HA 0.801 5.142 4.340 0.001 0.000 0.268 696 L C 0.594 177.339 176.870 -0.209 0.000 1.010 696 L CA -1.460 53.377 54.840 -0.006 0.000 0.814 696 L CB 1.354 43.323 42.059 -0.150 0.000 1.304 696 L HN 0.077 nan 8.230 nan 0.000 0.441 697 L N 1.876 122.686 121.223 -0.689 0.000 2.455 697 L HA 0.185 4.526 4.340 0.001 0.000 0.272 697 L C -0.374 176.229 176.870 -0.447 0.000 1.174 697 L CA 0.751 54.990 54.840 -1.001 0.000 0.869 697 L CB 0.028 41.584 42.059 -0.838 0.000 1.130 697 L HN 0.494 nan 8.230 nan 0.000 0.474 698 K N 3.689 123.858 120.400 -0.386 0.000 2.352 698 K HA 0.649 4.970 4.320 0.001 0.000 0.240 698 K C -1.180 175.337 176.600 -0.138 0.000 1.017 698 K CA -0.763 55.433 56.287 -0.152 0.000 0.851 698 K CB 1.801 34.254 32.500 -0.079 0.000 1.261 698 K HN 0.697 nan 8.250 nan 0.000 0.451 699 E N -0.262 119.920 120.200 -0.030 0.000 2.429 699 E HA 0.797 5.148 4.350 0.001 0.000 0.276 699 E C -1.671 174.991 176.600 0.103 0.000 0.953 699 E CA -1.425 54.968 56.400 -0.012 0.000 0.787 699 E CB 2.110 31.853 29.700 0.072 0.000 1.307 699 E HN 0.511 nan 8.360 nan 0.000 0.458 700 A N 1.532 124.455 122.820 0.172 0.000 2.517 700 A HA 0.354 4.675 4.320 0.001 0.000 0.297 700 A C -1.327 176.326 177.584 0.114 0.000 1.050 700 A CA -0.688 51.444 52.037 0.158 0.000 0.694 700 A CB 1.968 21.012 19.000 0.073 0.000 1.277 700 A HN 0.615 nan 8.150 nan 0.000 0.400 701 Q N 1.702 121.500 119.800 -0.003 0.000 2.296 701 Q HA 0.671 5.012 4.340 0.001 0.000 0.257 701 Q C -1.630 174.190 176.000 -0.300 0.000 0.942 701 Q CA -0.168 55.332 55.803 -0.504 0.000 0.939 701 Q CB 0.552 29.083 28.738 -0.345 0.000 1.198 701 Q HN 0.669 nan 8.270 nan 0.000 0.429 702 L N 7.255 128.242 121.223 -0.394 0.000 2.406 702 L HA 0.573 4.914 4.340 0.001 0.000 0.272 702 L C -2.351 174.356 176.870 -0.272 0.000 0.980 702 L CA -2.249 52.402 54.840 -0.314 0.000 0.831 702 L CB 2.003 43.899 42.059 -0.272 0.000 1.253 702 L HN 0.624 nan 8.230 nan 0.000 0.406 703 P HA 0.129 nan 4.420 nan 0.000 0.282 703 P C -0.406 176.817 177.300 -0.127 0.000 1.249 703 P CA -0.342 62.676 63.100 -0.137 0.000 0.806 703 P CB 1.954 33.609 31.700 -0.075 0.000 0.984 704 V N 3.577 123.437 119.914 -0.090 0.000 2.686 704 V HA 0.312 4.433 4.120 0.001 0.000 0.295 704 V C -0.293 175.763 176.094 -0.062 0.000 1.055 704 V CA -0.163 62.094 62.300 -0.071 0.000 1.050 704 V CB -0.258 31.536 31.823 -0.050 0.000 0.984 704 V HN 0.306 nan 8.190 nan 0.000 0.482 705 I N 5.856 126.390 120.570 -0.059 0.000 2.382 705 I HA 0.355 4.526 4.170 0.001 0.000 0.285 705 I C 0.407 176.500 176.117 -0.040 0.000 1.007 705 I CA -0.540 60.723 61.300 -0.062 0.000 1.142 705 I CB 1.514 39.456 38.000 -0.098 0.000 1.289 705 I HN 0.895 nan 8.210 nan 0.000 0.453 706 E N 5.969 126.149 120.200 -0.033 0.000 2.502 706 E HA -0.046 4.305 4.350 0.001 0.000 0.261 706 E C 0.060 176.653 176.600 -0.011 0.000 0.974 706 E CA -0.075 56.310 56.400 -0.025 0.000 0.936 706 E CB 0.589 30.275 29.700 -0.024 0.000 0.926 706 E HN 0.623 nan 8.360 nan 0.000 0.459 707 N N 2.666 121.361 118.700 -0.008 0.000 2.096 707 N HA -0.248 4.493 4.740 0.001 0.000 0.195 707 N C 1.457 176.978 175.510 0.018 0.000 1.017 707 N CA 1.688 54.742 53.050 0.006 0.000 0.870 707 N CB -0.086 38.402 38.487 0.002 0.000 1.024 707 N HN 0.512 nan 8.380 nan 0.000 0.434 708 K N 0.590 120.999 120.400 0.014 0.000 2.044 708 K HA -0.144 4.177 4.320 0.001 0.000 0.210 708 K C 2.011 178.642 176.600 0.051 0.000 1.049 708 K CA 1.254 57.557 56.287 0.027 0.000 0.927 708 K CB 0.026 32.537 32.500 0.018 0.000 0.713 708 K HN 0.053 nan 8.250 nan 0.000 0.443 709 V N 0.023 119.966 119.914 0.049 0.000 2.535 709 V HA -0.215 3.906 4.120 0.001 0.000 0.246 709 V C 2.318 178.486 176.094 0.122 0.000 1.045 709 V CA 1.222 63.572 62.300 0.084 0.000 1.058 709 V CB -0.296 31.554 31.823 0.044 0.000 0.689 709 V HN 0.499 nan 8.190 nan 0.000 0.461 710 c N 1.044 119.677 118.600 0.055 0.000 2.411 710 c HA -0.159 4.412 4.570 0.001 0.000 0.279 710 c C 2.409 176.579 174.090 0.134 0.000 1.288 710 c CA 1.701 58.061 56.329 0.051 0.000 1.764 710 c CB -1.715 40.800 42.510 0.008 0.000 1.974 710 c HN 0.660 nan 8.230 nan 0.000 0.498 711 N N -0.535 118.229 118.700 0.106 0.000 2.461 711 N HA 0.053 4.794 4.740 0.001 0.000 0.188 711 N C 0.320 175.899 175.510 0.114 0.000 1.134 711 N CA -0.146 52.960 53.050 0.093 0.000 0.878 711 N CB 0.050 38.572 38.487 0.058 0.000 0.972 711 N HN 0.541 nan 8.380 nan 0.000 0.456 712 R N 0.192 120.799 120.500 0.178 0.000 2.698 712 R HA -0.110 4.231 4.340 0.001 0.000 0.266 712 R C 0.770 177.109 176.300 0.064 0.000 1.026 712 R CA -0.039 56.148 56.100 0.146 0.000 1.102 712 R CB 0.284 30.701 30.300 0.195 0.000 0.978 712 R HN 0.255 nan 8.270 nan 0.000 0.436 713 Y N 2.639 122.900 120.300 -0.065 0.000 2.096 713 Y HA -0.333 4.217 4.550 0.001 0.000 0.278 713 Y C 2.010 177.797 175.900 -0.188 0.000 1.192 713 Y CA 2.375 60.415 58.100 -0.100 0.000 1.143 713 Y CB 0.107 38.512 38.460 -0.092 0.000 0.963 713 Y HN 0.646 nan 8.280 nan 0.000 0.505 714 E N -1.059 118.959 120.200 -0.302 0.000 2.478 714 E HA -0.105 4.246 4.350 0.001 0.000 0.198 714 E C 0.844 177.001 176.600 -0.738 0.000 1.046 714 E CA 0.860 56.916 56.400 -0.572 0.000 0.870 714 E CB -0.577 28.687 29.700 -0.726 0.000 0.818 714 E HN 0.557 nan 8.360 nan 0.000 0.527 715 F N -0.217 119.692 119.950 -0.068 0.000 2.123 715 F HA 0.171 4.699 4.527 0.002 0.000 0.207 715 F C 1.746 177.495 175.800 -0.085 0.000 1.198 715 F CA -0.825 57.140 58.000 -0.058 0.000 1.265 715 F CB -0.062 38.926 39.000 -0.019 0.000 1.722 715 F HN -0.192 nan 8.300 nan 0.000 0.351 716 L N 0.886 122.214 121.223 0.174 0.000 2.592 716 L HA 0.111 4.452 4.340 0.001 0.000 0.227 716 L C 0.164 177.032 176.870 -0.004 0.000 1.127 716 L CA 0.595 55.467 54.840 0.054 0.000 0.884 716 L CB -1.662 40.429 42.059 0.054 0.000 1.065 716 L HN 0.512 nan 8.230 nan 0.000 0.457 717 N N 1.650 120.333 118.700 -0.029 0.000 2.699 717 N HA -0.228 4.513 4.740 0.001 0.000 0.256 717 N C 1.192 176.701 175.510 -0.002 0.000 0.993 717 N CA 1.024 54.038 53.050 -0.059 0.000 0.759 717 N CB -1.012 37.365 38.487 -0.183 0.000 0.906 717 N HN 0.599 nan 8.380 nan 0.000 0.541 718 G N -0.683 108.132 108.800 0.026 0.000 2.155 718 G HA2 -0.380 3.580 3.960 0.001 0.000 0.257 718 G HA3 -0.380 3.580 3.960 0.001 0.000 0.257 718 G C 1.013 175.922 174.900 0.015 0.000 0.983 718 G CA 0.773 45.889 45.100 0.026 0.000 0.676 718 G HN 0.668 nan 8.290 nan 0.000 0.528 719 R N -0.769 119.736 120.500 0.008 0.000 2.297 719 R HA 0.272 4.613 4.340 0.001 0.000 0.197 719 R C 0.776 177.080 176.300 0.006 0.000 0.943 719 R CA 0.419 56.520 56.100 0.003 0.000 1.038 719 R CB 0.562 30.858 30.300 -0.007 0.000 0.957 719 R HN 0.334 nan 8.270 nan 0.000 0.484 720 V N 3.045 122.966 119.914 0.012 0.000 2.389 720 V HA 0.056 4.176 4.120 0.001 0.000 0.264 720 V C 0.271 176.374 176.094 0.016 0.000 1.049 720 V CA -0.098 62.211 62.300 0.014 0.000 0.932 720 V CB 0.937 32.771 31.823 0.019 0.000 1.011 720 V HN 0.147 nan 8.190 nan 0.000 0.475 721 Q N 2.603 122.414 119.800 0.017 0.000 2.199 721 Q HA 0.297 4.638 4.340 0.001 0.000 0.205 721 Q C 1.729 177.738 176.000 0.015 0.000 1.001 721 Q CA 0.178 55.989 55.803 0.014 0.000 1.019 721 Q CB 0.759 29.505 28.738 0.013 0.000 1.132 721 Q HN 0.773 nan 8.270 nan 0.000 0.530 722 S N -0.822 114.879 115.700 0.001 0.000 2.440 722 S HA -0.135 4.336 4.470 0.001 0.000 0.238 722 S C 1.351 175.952 174.600 0.001 0.000 1.010 722 S CA 1.746 59.939 58.200 -0.011 0.000 0.972 722 S CB -0.590 62.589 63.200 -0.035 0.000 0.774 722 S HN 0.690 nan 8.310 nan 0.000 0.501 723 T N -1.425 113.147 114.554 0.030 0.000 3.219 723 T HA 0.436 4.787 4.350 0.001 0.000 0.249 723 T C -0.022 174.788 174.700 0.183 0.000 1.099 723 T CA -0.323 61.845 62.100 0.114 0.000 0.988 723 T CB -0.238 68.739 68.868 0.182 0.000 0.999 723 T HN 0.454 nan 8.240 nan 0.000 0.550 724 E N 0.484 120.746 120.200 0.103 0.000 2.433 724 E HA 0.775 5.126 4.350 0.001 0.000 0.273 724 E C -1.233 175.415 176.600 0.079 0.000 0.950 724 E CA -1.079 55.378 56.400 0.095 0.000 0.796 724 E CB 2.017 31.751 29.700 0.057 0.000 1.330 724 E HN 0.316 nan 8.360 nan 0.000 0.455 725 L N -2.342 118.939 121.223 0.098 0.000 2.540 725 L HA 0.810 5.151 4.340 0.001 0.000 0.256 725 L C -1.440 175.503 176.870 0.122 0.000 1.001 725 L CA -0.777 54.114 54.840 0.085 0.000 0.843 725 L CB 1.416 43.520 42.059 0.075 0.000 1.436 725 L HN 0.584 nan 8.230 nan 0.000 0.410 726 c N 1.567 120.214 118.600 0.077 0.000 2.411 726 c HA 1.000 5.571 4.570 0.001 0.000 0.330 726 c C 0.331 174.456 174.090 0.058 0.000 1.224 726 c CA -0.102 56.276 56.329 0.082 0.000 1.770 726 c CB 0.637 43.153 42.510 0.009 0.000 2.297 726 c HN 1.114 nan 8.230 nan 0.000 0.507 727 A N 2.368 125.246 122.820 0.097 0.000 2.437 727 A HA 0.965 5.286 4.320 0.001 0.000 0.293 727 A C -0.116 177.429 177.584 -0.064 0.000 1.038 727 A CA 0.470 52.490 52.037 -0.028 0.000 0.708 727 A CB 1.014 19.938 19.000 -0.127 0.000 1.251 727 A HN 2.022 nan 8.150 nan 0.000 0.409 728 G N 1.593 110.259 108.800 -0.224 0.000 2.334 728 G HA2 0.358 4.319 3.960 0.001 0.000 0.249 728 G HA3 0.358 4.319 3.960 0.001 0.000 0.249 728 G C -1.442 173.127 174.900 -0.551 0.000 1.327 728 G CA -0.784 44.053 45.100 -0.438 0.000 0.979 728 G HN 1.103 nan 8.290 nan 0.000 0.471 729 H N 0.084 119.118 119.070 -0.061 0.000 2.569 729 H HA 0.575 5.132 4.556 0.001 0.000 0.357 729 H C 0.826 176.070 175.328 -0.140 0.000 1.153 729 H CA -0.613 55.384 56.048 -0.086 0.000 1.193 729 H CB 1.940 31.672 29.762 -0.050 0.000 1.602 729 H HN 0.325 nan 8.280 nan 0.000 0.523 730 L N 0.605 121.779 121.223 -0.082 0.000 2.446 730 L HA 0.298 4.639 4.340 0.001 0.000 0.219 730 L C 0.761 177.614 176.870 -0.029 0.000 1.116 730 L CA 0.407 55.072 54.840 -0.292 0.000 0.844 730 L CB 0.328 42.072 42.059 -0.525 0.000 0.970 730 L HN 0.517 nan 8.230 nan 0.000 0.457 731 A N -1.125 121.720 122.820 0.041 0.000 2.517 731 A HA 0.586 4.907 4.320 0.001 0.000 0.297 731 A C 0.493 178.092 177.584 0.026 0.000 1.050 731 A CA 0.153 52.228 52.037 0.064 0.000 0.694 731 A CB 1.227 20.268 19.000 0.069 0.000 1.277 731 A HN 0.194 nan 8.150 nan 0.000 0.400 732 G N 0.828 109.639 108.800 0.019 0.000 2.198 732 G HA2 0.175 4.136 3.960 0.001 0.000 0.257 732 G HA3 0.175 4.136 3.960 0.001 0.000 0.257 732 G C 0.786 175.665 174.900 -0.036 0.000 1.042 732 G CA 0.695 45.780 45.100 -0.025 0.000 0.791 732 G HN 1.980 nan 8.290 nan 0.000 0.502 733 G N -1.406 107.427 108.800 0.054 0.000 2.522 733 G HA2 0.670 4.630 3.960 0.001 0.000 0.304 733 G HA3 0.670 4.630 3.960 0.001 0.000 0.304 733 G C 0.334 175.286 174.900 0.087 0.000 1.210 733 G CA 0.533 45.720 45.100 0.145 0.000 0.960 733 G HN 0.751 nan 8.290 nan 0.000 0.497 734 T N -1.470 113.147 114.554 0.104 0.000 2.828 734 T HA 0.284 4.635 4.350 0.001 0.000 0.290 734 T C -0.577 174.145 174.700 0.035 0.000 1.019 734 T CA -0.123 62.013 62.100 0.060 0.000 1.031 734 T CB 1.009 69.916 68.868 0.064 0.000 1.001 734 T HN 0.430 nan 8.240 nan 0.000 0.531 735 D N 1.338 121.746 120.400 0.014 0.000 2.477 735 D HA 0.497 5.137 4.640 0.001 0.000 0.239 735 D C -1.069 175.210 176.300 -0.035 0.000 1.102 735 D CA -0.175 53.820 54.000 -0.008 0.000 0.901 735 D CB -0.081 40.714 40.800 -0.008 0.000 1.026 735 D HN 0.627 nan 8.370 nan 0.000 0.515 736 S N 1.344 117.009 115.700 -0.057 0.000 2.680 736 S HA 0.212 4.683 4.470 0.001 0.000 0.284 736 S C -1.071 173.432 174.600 -0.161 0.000 1.055 736 S CA -1.026 57.106 58.200 -0.113 0.000 0.849 736 S CB -0.058 63.095 63.200 -0.078 0.000 1.068 736 S HN 0.324 nan 8.310 nan 0.000 0.453 737 c N 3.003 121.398 118.600 -0.340 0.000 2.464 737 c HA 0.539 5.110 4.570 0.001 0.000 0.370 737 c C 0.768 174.708 174.090 -0.250 0.000 1.267 737 c CA -0.390 55.612 56.329 -0.544 0.000 1.781 737 c CB -0.977 40.651 42.510 -1.470 0.000 2.431 737 c HN 0.836 nan 8.230 nan 0.000 0.556 738 Q N 1.797 121.655 119.800 0.096 0.000 2.221 738 Q HA 0.587 4.928 4.340 0.001 0.000 0.242 738 Q C 0.915 177.181 176.000 0.443 0.000 0.940 738 Q CA 0.358 56.295 55.803 0.222 0.000 0.896 738 Q CB 1.141 29.986 28.738 0.178 0.000 1.226 738 Q HN 1.074 nan 8.270 nan 0.000 0.463 739 G N 1.501 110.485 108.800 0.307 0.000 2.569 739 G HA2 -0.223 3.738 3.960 0.001 0.000 0.259 739 G HA3 -0.223 3.738 3.960 0.001 0.000 0.259 739 G C -1.108 174.045 174.900 0.422 0.000 1.263 739 G CA -0.318 44.946 45.100 0.275 0.000 0.928 739 G HN 0.681 nan 8.290 nan 0.000 0.572 740 D N 0.728 121.266 120.400 0.231 0.000 2.342 740 D HA 0.583 5.224 4.640 0.001 0.000 0.243 740 D C 0.724 176.824 176.300 -0.333 0.000 1.019 740 D CA 0.424 54.487 54.000 0.105 0.000 0.864 740 D CB 1.681 42.596 40.800 0.190 0.000 1.315 740 D HN 0.959 nan 8.370 nan 0.000 0.468 741 A N 0.393 122.714 122.820 -0.831 0.000 2.540 741 A HA 0.419 4.740 4.320 0.001 0.000 0.239 741 A C 1.394 178.748 177.584 -0.383 0.000 1.061 741 A CA 0.979 52.490 52.037 -0.878 0.000 0.758 741 A CB -0.173 18.395 19.000 -0.721 0.000 0.991 741 A HN 0.881 nan 8.150 nan 0.000 0.502 742 G N 1.501 110.134 108.800 -0.279 0.000 2.234 742 G HA2 -0.037 3.924 3.960 0.001 0.000 0.260 742 G HA3 -0.037 3.924 3.960 0.001 0.000 0.260 742 G C 1.062 175.916 174.900 -0.077 0.000 0.987 742 G CA 0.611 45.623 45.100 -0.147 0.000 0.625 742 G HN 2.068 nan 8.290 nan 0.000 0.532 743 G N 0.966 109.724 108.800 -0.070 0.000 2.664 743 G HA2 0.501 4.462 3.960 0.001 0.000 0.242 743 G HA3 0.501 4.462 3.960 0.001 0.000 0.242 743 G C -1.600 173.312 174.900 0.020 0.000 1.225 743 G CA 0.131 45.235 45.100 0.005 0.000 0.849 743 G HN 0.412 nan 8.290 nan 0.000 0.581 744 P HA 0.386 nan 4.420 nan 0.000 0.282 744 P C -0.979 176.280 177.300 -0.068 0.000 1.259 744 P CA -0.691 62.413 63.100 0.006 0.000 0.826 744 P CB 1.865 33.608 31.700 0.072 0.000 1.064 745 L N 2.644 123.801 121.223 -0.110 0.000 2.457 745 L HA 0.410 4.751 4.340 0.001 0.000 0.266 745 L C -0.900 175.904 176.870 -0.110 0.000 0.979 745 L CA -0.785 53.929 54.840 -0.210 0.000 0.857 745 L CB 1.288 43.076 42.059 -0.451 0.000 1.213 745 L HN 0.209 nan 8.230 nan 0.000 0.418 746 V N 1.135 121.029 119.914 -0.033 0.000 2.667 746 V HA 0.787 4.908 4.120 0.001 0.000 0.308 746 V C -0.376 175.875 176.094 0.262 0.000 1.048 746 V CA -0.634 61.723 62.300 0.095 0.000 0.928 746 V CB 1.390 33.306 31.823 0.155 0.000 1.004 746 V HN 0.816 nan 8.190 nan 0.000 0.444 747 c N 4.341 123.098 118.600 0.261 0.000 2.441 747 c HA 0.616 5.187 4.570 0.001 0.000 0.318 747 c C -0.240 174.003 174.090 0.255 0.000 1.222 747 c CA -0.695 55.801 56.329 0.278 0.000 1.474 747 c CB 0.724 43.311 42.510 0.129 0.000 2.125 747 c HN 0.913 nan 8.230 nan 0.000 0.479 748 F N 2.374 122.362 119.950 0.063 0.000 2.484 748 F HA 0.314 4.841 4.527 0.001 0.000 0.360 748 F C 0.815 176.543 175.800 -0.120 0.000 1.101 748 F CA 0.598 58.428 58.000 -0.283 0.000 1.251 748 F CB 0.552 39.281 39.000 -0.452 0.000 1.132 748 F HN 0.843 nan 8.300 nan 0.000 0.570 749 E N 3.376 123.038 120.200 -0.897 0.000 3.592 749 E HA 0.189 4.540 4.350 0.001 0.000 0.326 749 E C 1.050 177.217 176.600 -0.723 0.000 0.745 749 E CA -0.188 55.870 56.400 -0.570 0.000 1.407 749 E CB 0.424 29.880 29.700 -0.405 0.000 2.564 749 E HN 0.635 nan 8.360 nan 0.000 0.527 750 K N -0.145 119.900 120.400 -0.591 0.000 2.020 750 K HA -0.042 4.279 4.320 0.001 0.000 0.206 750 K C 0.676 177.051 176.600 -0.375 0.000 1.038 750 K CA 1.788 57.869 56.287 -0.344 0.000 0.947 750 K CB 0.332 32.717 32.500 -0.191 0.000 0.744 750 K HN 0.302 nan 8.250 nan 0.000 0.442 751 D N -0.465 119.693 120.400 -0.402 0.000 2.539 751 D HA 0.038 4.679 4.640 0.001 0.000 0.232 751 D C -0.520 175.731 176.300 -0.083 0.000 1.256 751 D CA -0.214 53.738 54.000 -0.080 0.000 0.810 751 D CB 0.233 41.043 40.800 0.017 0.000 1.090 751 D HN 0.215 nan 8.370 nan 0.000 0.519 752 K N -0.782 119.330 120.400 -0.480 0.000 2.533 752 K HA 0.399 4.720 4.320 0.001 0.000 0.272 752 K C -1.563 174.851 176.600 -0.310 0.000 0.985 752 K CA -0.881 55.311 56.287 -0.159 0.000 0.876 752 K CB 1.125 33.595 32.500 -0.050 0.000 1.452 752 K HN -0.217 nan 8.250 nan 0.000 0.439 753 Y N 1.279 121.638 120.300 0.098 0.000 2.313 753 Y HA 0.304 4.855 4.550 0.002 0.000 0.332 753 Y C 0.135 175.935 175.900 -0.165 0.000 1.071 753 Y CA -0.728 57.425 58.100 0.088 0.000 1.169 753 Y CB 1.053 39.690 38.460 0.294 0.000 1.192 753 Y HN 0.292 nan 8.280 nan 0.000 0.487 754 I N 5.120 125.688 120.570 -0.004 0.000 2.377 754 I HA 0.157 4.328 4.170 0.001 0.000 0.293 754 I C -0.468 175.601 176.117 -0.080 0.000 0.987 754 I CA -1.042 60.200 61.300 -0.097 0.000 1.185 754 I CB 1.433 39.366 38.000 -0.112 0.000 1.341 754 I HN 0.457 nan 8.210 nan 0.000 0.455 755 L N 7.128 128.265 121.223 -0.144 0.000 2.385 755 L HA 0.162 4.503 4.340 0.001 0.000 0.281 755 L C 1.014 177.865 176.870 -0.031 0.000 1.106 755 L CA 0.717 55.489 54.840 -0.113 0.000 0.856 755 L CB 0.118 42.094 42.059 -0.138 0.000 1.186 755 L HN 0.517 nan 8.230 nan 0.000 0.453 756 Q N 4.195 123.992 119.800 -0.006 0.000 2.317 756 Q HA 0.409 4.750 4.340 0.001 0.000 0.220 756 Q C 0.410 176.434 176.000 0.040 0.000 0.873 756 Q CA 0.485 56.312 55.803 0.040 0.000 0.936 756 Q CB 1.457 30.232 28.738 0.061 0.000 1.105 756 Q HN 0.786 nan 8.270 nan 0.000 0.520 757 G N 0.054 108.853 108.800 -0.001 0.000 2.706 757 G HA2 0.521 4.481 3.960 0.001 0.000 0.297 757 G HA3 0.521 4.481 3.960 0.001 0.000 0.297 757 G C -1.399 173.524 174.900 0.039 0.000 1.403 757 G CA -0.316 44.803 45.100 0.031 0.000 0.954 757 G HN -0.074 nan 8.290 nan 0.000 0.500 758 V N 0.590 120.558 119.914 0.091 0.000 2.581 758 V HA 0.521 4.642 4.120 0.001 0.000 0.303 758 V C 0.405 176.587 176.094 0.146 0.000 1.041 758 V CA -0.651 61.685 62.300 0.060 0.000 0.907 758 V CB 1.958 33.767 31.823 -0.024 0.000 0.994 758 V HN 0.797 nan 8.190 nan 0.000 0.442 759 T N 3.156 117.774 114.554 0.108 0.000 2.814 759 T HA 0.279 4.630 4.350 0.001 0.000 0.297 759 T C 0.104 174.683 174.700 -0.202 0.000 0.956 759 T CA 0.188 62.325 62.100 0.062 0.000 1.123 759 T CB 0.750 69.641 68.868 0.038 0.000 0.902 759 T HN 0.633 nan 8.240 nan 0.000 0.528 760 S N 2.564 118.117 115.700 -0.246 0.000 2.775 760 S HA 0.249 4.719 4.470 0.001 0.000 0.277 760 S C 0.281 174.783 174.600 -0.163 0.000 1.156 760 S CA -0.788 57.252 58.200 -0.266 0.000 1.081 760 S CB 0.203 63.295 63.200 -0.181 0.000 1.054 760 S HN 0.728 nan 8.310 nan 0.000 0.482 761 W N 3.015 124.194 121.300 -0.202 0.000 2.465 761 W HA 0.103 4.764 4.660 0.001 0.000 0.268 761 W C 2.042 178.452 176.519 -0.180 0.000 1.242 761 W CA 0.833 58.067 57.345 -0.185 0.000 1.248 761 W CB -1.088 28.287 29.460 -0.142 0.000 1.118 761 W HN 0.817 nan 8.180 nan 0.000 0.587 762 G N 0.230 109.025 108.800 -0.008 0.000 2.443 762 G HA2 -0.164 3.797 3.960 0.001 0.000 0.219 762 G HA3 -0.164 3.797 3.960 0.001 0.000 0.219 762 G C 1.573 176.448 174.900 -0.042 0.000 1.131 762 G CA 0.360 45.435 45.100 -0.042 0.000 0.775 762 G HN 0.177 nan 8.290 nan 0.000 0.547 763 L N 0.022 121.206 121.223 -0.065 0.000 2.291 763 L HA 0.247 4.588 4.340 0.001 0.000 0.214 763 L C 1.281 178.108 176.870 -0.071 0.000 1.120 763 L CA 0.691 55.487 54.840 -0.074 0.000 0.799 763 L CB -0.381 41.613 42.059 -0.109 0.000 0.925 763 L HN 0.372 nan 8.230 nan 0.000 0.446 764 G N -0.986 107.775 108.800 -0.064 0.000 2.760 764 G HA2 -0.038 3.922 3.960 0.001 0.000 0.540 764 G HA3 -0.038 3.922 3.960 0.001 0.000 0.540 764 G C -0.952 173.902 174.900 -0.078 0.000 1.476 764 G CA -1.098 43.965 45.100 -0.060 0.000 0.949 764 G HN -0.035 nan 8.290 nan 0.000 0.633 765 c N 1.584 120.144 118.600 -0.065 0.000 2.382 765 c HA 0.881 5.452 4.570 0.001 0.000 0.363 765 c C 1.540 175.594 174.090 -0.061 0.000 1.213 765 c CA 0.247 56.526 56.329 -0.083 0.000 2.363 765 c CB 0.939 43.354 42.510 -0.158 0.000 2.397 765 c HN 1.731 nan 8.230 nan 0.000 0.573 766 A N 2.366 125.162 122.820 -0.040 0.000 2.531 766 A HA 0.445 4.765 4.320 0.001 0.000 0.236 766 A C 0.222 177.799 177.584 -0.013 0.000 1.062 766 A CA 0.685 52.716 52.037 -0.011 0.000 0.760 766 A CB 0.141 19.152 19.000 0.017 0.000 0.995 766 A HN 0.925 nan 8.150 nan 0.000 0.501 767 R N 1.475 121.980 120.500 0.008 0.000 2.836 767 R HA 0.443 4.784 4.340 0.001 0.000 0.269 767 R C -2.093 174.229 176.300 0.037 0.000 1.010 767 R CA -1.673 54.436 56.100 0.014 0.000 0.930 767 R CB 1.588 31.898 30.300 0.016 0.000 1.218 767 R HN 0.376 nan 8.270 nan 0.000 0.473 768 P HA -0.169 nan 4.420 nan 0.000 0.216 768 P C -0.264 177.075 177.300 0.065 0.000 1.154 768 P CA 1.510 64.637 63.100 0.045 0.000 0.865 768 P CB 0.221 31.942 31.700 0.035 0.000 0.789 769 N N -1.497 117.251 118.700 0.081 0.000 2.433 769 N HA 0.167 4.908 4.740 0.001 0.000 0.270 769 N C -0.282 175.329 175.510 0.168 0.000 1.354 769 N CA -0.039 53.090 53.050 0.133 0.000 0.889 769 N CB 0.935 39.522 38.487 0.167 0.000 1.285 769 N HN 0.069 nan 8.380 nan 0.000 0.503 770 K N 1.456 121.908 120.400 0.087 0.000 2.535 770 K HA 0.403 4.724 4.320 0.001 0.000 0.250 770 K C -2.764 173.835 176.600 -0.002 0.000 0.948 770 K CA -1.479 54.848 56.287 0.068 0.000 0.796 770 K CB 2.814 35.356 32.500 0.070 0.000 1.216 770 K HN -0.106 nan 8.250 nan 0.000 0.432 771 P HA 0.229 nan 4.420 nan 0.000 0.279 771 P C -0.256 177.024 177.300 -0.032 0.000 1.252 771 P CA -0.516 62.550 63.100 -0.057 0.000 0.811 771 P CB 1.107 32.745 31.700 -0.103 0.000 1.035 772 G N 0.444 109.237 108.800 -0.012 0.000 2.503 772 G HA2 0.445 4.405 3.960 0.001 0.000 0.257 772 G HA3 0.445 4.405 3.960 0.001 0.000 0.257 772 G C -0.647 174.167 174.900 -0.144 0.000 1.214 772 G CA -0.391 44.654 45.100 -0.092 0.000 0.839 772 G HN 0.345 nan 8.290 nan 0.000 0.559 773 V N 1.333 121.073 119.914 -0.289 0.000 2.513 773 V HA 0.480 4.601 4.120 0.001 0.000 0.299 773 V C -0.903 174.907 176.094 -0.475 0.000 1.035 773 V CA -0.638 61.536 62.300 -0.209 0.000 0.889 773 V CB 1.076 32.838 31.823 -0.102 0.000 0.988 773 V HN 0.634 nan 8.190 nan 0.000 0.440 774 Y N 1.467 121.766 120.300 -0.002 0.000 2.524 774 Y HA 0.578 5.129 4.550 0.002 0.000 0.344 774 Y C 0.137 176.035 175.900 -0.003 0.000 1.012 774 Y CA -1.112 56.983 58.100 -0.009 0.000 1.068 774 Y CB 1.851 40.305 38.460 -0.010 0.000 1.249 774 Y HN 0.351 nan 8.280 nan 0.000 0.468 775 V N 2.994 122.975 119.914 0.111 0.000 2.521 775 V HA 0.125 4.245 4.120 0.001 0.000 0.286 775 V C 0.385 176.563 176.094 0.139 0.000 1.034 775 V CA -0.506 61.828 62.300 0.057 0.000 1.045 775 V CB 0.456 32.214 31.823 -0.108 0.000 0.974 775 V HN 0.623 nan 8.190 nan 0.000 0.480 776 R N 4.107 124.740 120.500 0.222 0.000 2.309 776 R HA 0.182 4.523 4.340 0.001 0.000 0.331 776 R C 0.861 177.365 176.300 0.341 0.000 1.116 776 R CA -0.280 55.956 56.100 0.227 0.000 0.970 776 R CB 0.597 31.001 30.300 0.172 0.000 1.024 776 R HN 0.681 nan 8.270 nan 0.000 0.472 777 V N 3.083 123.141 119.914 0.241 0.000 2.324 777 V HA -0.335 3.786 4.120 0.001 0.000 0.250 777 V C 2.361 178.632 176.094 0.295 0.000 1.060 777 V CA 2.340 64.802 62.300 0.270 0.000 1.042 777 V CB -0.610 31.295 31.823 0.137 0.000 0.650 777 V HN 0.931 nan 8.190 nan 0.000 0.450 778 S N 0.615 116.430 115.700 0.191 0.000 2.420 778 S HA -0.236 4.235 4.470 0.001 0.000 0.237 778 S C 1.856 176.482 174.600 0.043 0.000 1.023 778 S CA 1.168 59.445 58.200 0.127 0.000 0.991 778 S CB -0.442 62.840 63.200 0.136 0.000 0.792 778 S HN 0.580 nan 8.310 nan 0.000 0.488 779 R N -0.181 120.295 120.500 -0.040 0.000 2.313 779 R HA 0.224 4.565 4.340 0.001 0.000 0.199 779 R C 0.134 176.027 176.300 -0.678 0.000 0.958 779 R CA 0.383 56.250 56.100 -0.389 0.000 1.047 779 R CB -0.479 29.466 30.300 -0.591 0.000 0.955 779 R HN 0.619 nan 8.270 nan 0.000 0.481 780 F N -1.538 118.458 119.950 0.076 0.000 2.729 780 F HA 0.169 4.697 4.527 0.001 0.000 0.315 780 F C 1.792 177.718 175.800 0.210 0.000 1.102 780 F CA -0.353 57.742 58.000 0.158 0.000 1.204 780 F CB -0.014 39.076 39.000 0.151 0.000 1.052 780 F HN -0.333 nan 8.300 nan 0.000 0.551 781 V N -0.150 119.888 119.914 0.207 0.000 2.261 781 V HA -0.280 3.841 4.120 0.001 0.000 0.246 781 V C 2.357 178.490 176.094 0.065 0.000 1.047 781 V CA 2.713 65.083 62.300 0.116 0.000 1.015 781 V CB -0.744 31.112 31.823 0.056 0.000 0.642 781 V HN 0.365 nan 8.190 nan 0.000 0.446 782 T N -1.375 113.214 114.554 0.057 0.000 2.720 782 T HA -0.280 4.071 4.350 0.001 0.000 0.268 782 T C 1.394 176.123 174.700 0.048 0.000 1.037 782 T CA 2.167 64.282 62.100 0.026 0.000 1.144 782 T CB -0.367 68.514 68.868 0.022 0.000 0.864 782 T HN 0.748 nan 8.240 nan 0.000 0.444 783 W N 1.284 122.561 121.300 -0.038 0.000 2.381 783 W HA 0.009 4.670 4.660 0.001 0.000 0.301 783 W C 1.724 178.195 176.519 -0.079 0.000 1.205 783 W CA 0.563 57.891 57.345 -0.028 0.000 1.285 783 W CB -0.546 28.947 29.460 0.055 0.000 1.133 783 W HN 0.192 nan 8.180 nan 0.000 0.521 784 I N 0.781 121.244 120.570 -0.179 0.000 2.226 784 I HA -0.305 3.866 4.170 0.001 0.000 0.245 784 I C 2.361 178.138 176.117 -0.566 0.000 1.100 784 I CA 1.952 62.947 61.300 -0.508 0.000 1.374 784 I CB -0.604 37.299 38.000 -0.163 0.000 1.057 784 I HN 0.020 nan 8.210 nan 0.000 0.413 785 E N 0.472 120.465 120.200 -0.346 0.000 2.085 785 E HA -0.195 4.156 4.350 0.001 0.000 0.194 785 E C 2.285 178.658 176.600 -0.378 0.000 0.994 785 E CA 1.245 57.450 56.400 -0.324 0.000 0.801 785 E CB -0.321 29.267 29.700 -0.187 0.000 0.743 785 E HN 0.605 nan 8.360 nan 0.000 0.453 786 G N 0.453 109.032 108.800 -0.368 0.000 2.433 786 G HA2 -0.243 3.718 3.960 0.001 0.000 0.216 786 G HA3 -0.243 3.718 3.960 0.001 0.000 0.216 786 G C 1.705 176.320 174.900 -0.475 0.000 1.186 786 G CA 0.900 45.795 45.100 -0.341 0.000 0.779 786 G HN 0.143 nan 8.290 nan 0.000 0.543 787 V N 1.111 120.583 119.914 -0.737 0.000 2.287 787 V HA -0.246 3.874 4.120 0.001 0.000 0.248 787 V C 2.908 178.465 176.094 -0.895 0.000 1.053 787 V CA 2.216 63.976 62.300 -0.900 0.000 1.027 787 V CB -0.497 30.556 31.823 -1.283 0.000 0.646 787 V HN 0.359 nan 8.190 nan 0.000 0.447 788 M N -0.643 118.290 119.600 -1.112 0.000 2.202 788 M HA -0.199 4.282 4.480 0.001 0.000 0.262 788 M C 2.356 178.378 176.300 -0.463 0.000 1.063 788 M CA 1.712 56.311 55.300 -1.167 0.000 1.097 788 M CB -0.416 31.485 32.600 -1.165 0.000 1.382 788 M HN 0.219 nan 8.290 nan 0.000 0.413 789 R N -0.000 120.274 120.500 -0.376 0.000 2.299 789 R HA -0.042 4.298 4.340 0.001 0.000 0.197 789 R C 0.205 176.423 176.300 -0.137 0.000 0.971 789 R CA 0.811 56.790 56.100 -0.202 0.000 1.030 789 R CB 0.157 30.347 30.300 -0.184 0.000 0.932 789 R HN 0.301 nan 8.270 nan 0.000 0.477 790 N N 0.207 118.807 118.700 -0.167 0.000 2.238 790 N HA 0.175 4.916 4.740 0.001 0.000 0.235 790 N C -1.187 174.310 175.510 -0.022 0.000 1.209 790 N CA -0.160 52.838 53.050 -0.088 0.000 0.879 790 N CB 0.654 39.079 38.487 -0.104 0.000 1.136 790 N HN 0.185 nan 8.380 nan 0.000 0.517 791 N N 0.000 118.717 118.700 0.028 0.000 1.763 791 N HA 0.000 4.741 4.740 0.001 0.000 0.220 791 N CA 0.000 53.170 53.050 0.200 0.000 0.885 791 N CB 0.000 38.648 38.487 0.268 0.000 1.341 791 N HN 0.000 nan 8.380 nan 0.000 0.667