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 1qfh_1_B DATA FIRST_RESID 646 DATA SEQUENCE KPAPSAEHSY AEGEGLVKVF DNAPAEFTIF AVDTKGVART DGGDPFEVAI DATA SEQUENCE NGPDGLVVDA KVTDNNDGTY GVVYDAPVEG NYNVNVTLRG NPIKNMPIDV DATA SEQUENCE KCIEGANGED SSFGSFTFTV AAKNKKGEVK TYGGDKFEVS ITGPAEEITL DATA SEQUENCE DAIDNQDGTY TAAYSLVGNG RFSTGVKLNG KHIEGSPFKQ VLGNPGKKNP DATA SEQUENCE EVKSFTTTRT AN 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 646 K HA 0.000 nan 4.320 nan 0.000 0.191 646 K C 0.000 176.616 176.600 0.026 0.000 0.988 646 K CA 0.000 56.300 56.287 0.021 0.000 0.838 646 K CB 0.000 32.511 32.500 0.018 0.000 1.064 647 P HA 0.576 nan 4.420 nan 0.000 0.262 647 P C -0.389 176.938 177.300 0.046 0.000 1.199 647 P CA 0.284 63.408 63.100 0.041 0.000 0.763 647 P CB 1.174 32.902 31.700 0.046 0.000 0.790 648 A N 5.644 128.490 122.820 0.045 0.000 2.306 648 A HA 0.687 5.049 4.320 0.070 0.000 0.330 648 A C -2.392 175.226 177.584 0.056 0.000 1.146 648 A CA -1.758 50.302 52.037 0.037 0.000 0.827 648 A CB 0.349 19.361 19.000 0.020 0.000 1.178 648 A HN 0.401 nan 8.150 nan 0.000 0.490 649 P HA 0.196 nan 4.420 nan 0.000 0.272 649 P C -0.377 176.960 177.300 0.061 0.000 1.223 649 P CA 0.018 63.159 63.100 0.069 0.000 0.784 649 P CB 1.161 32.851 31.700 -0.016 0.000 0.923 650 S N 0.443 116.219 115.700 0.128 0.000 2.502 650 S HA 0.550 5.062 4.470 0.070 0.000 0.304 650 S C 1.030 175.697 174.600 0.111 0.000 1.097 650 S CA -0.287 57.983 58.200 0.116 0.000 1.045 650 S CB 0.931 64.267 63.200 0.227 0.000 1.019 650 S HN 0.425 nan 8.310 nan 0.000 0.481 651 A N 4.185 127.030 122.820 0.042 0.000 1.897 651 A HA 0.140 4.502 4.320 0.070 0.000 0.215 651 A C 2.110 179.716 177.584 0.037 0.000 1.181 651 A CA 1.755 53.829 52.037 0.061 0.000 0.620 651 A CB -1.547 17.462 19.000 0.016 0.000 0.821 651 A HN 1.102 nan 8.150 nan 0.000 0.443 652 E N -0.378 119.774 120.200 -0.080 0.000 2.085 652 E HA -0.275 4.117 4.350 0.070 0.000 0.194 652 E C 1.900 178.399 176.600 -0.168 0.000 0.994 652 E CA 1.788 58.075 56.400 -0.188 0.000 0.801 652 E CB -1.003 nan 29.700 nan 0.000 0.743 652 E HN 0.833 nan 8.360 nan 0.000 0.453 653 H N -0.315 118.831 119.070 0.127 0.000 2.465 653 H HA 0.269 4.867 4.556 0.070 0.000 0.289 653 H C 0.893 176.375 175.328 0.257 0.000 1.022 653 H CA 0.553 56.699 56.048 0.164 0.000 1.340 653 H CB -0.041 29.806 29.762 0.140 0.000 1.437 653 H HN 0.273 nan 8.280 nan 0.000 0.539 654 S N 1.107 117.002 115.700 0.325 0.000 2.568 654 S HA 0.258 4.770 4.470 0.070 0.000 0.282 654 S C -0.349 174.414 174.600 0.271 0.000 1.338 654 S CA -0.093 58.266 58.200 0.264 0.000 1.045 654 S CB 0.186 63.566 63.200 0.300 0.000 0.873 654 S HN 0.416 nan 8.310 nan 0.000 0.516 655 Y N -1.253 119.132 120.300 0.142 0.000 2.670 655 Y HA 0.813 5.405 4.550 0.070 0.000 0.334 655 Y C -0.769 175.227 175.900 0.160 0.000 1.185 655 Y CA -1.585 56.585 58.100 0.117 0.000 1.053 655 Y CB 0.725 39.249 38.460 0.106 0.000 1.298 655 Y HN 0.629 nan 8.280 nan 0.000 0.459 656 A N 0.911 123.890 122.820 0.265 0.000 2.401 656 A HA 0.836 5.198 4.320 0.070 0.000 0.310 656 A C -1.364 176.412 177.584 0.319 0.000 1.075 656 A CA -0.756 51.413 52.037 0.220 0.000 0.746 656 A CB 1.833 20.866 19.000 0.054 0.000 1.277 656 A HN 0.803 nan 8.150 nan 0.000 0.425 657 E N -0.450 119.985 120.200 0.393 0.000 2.343 657 E HA 0.628 5.020 4.350 0.070 0.000 0.278 657 E C -0.405 176.388 176.600 0.321 0.000 0.910 657 E CA -0.283 56.320 56.400 0.339 0.000 0.757 657 E CB 2.610 32.572 29.700 0.437 0.000 1.218 657 E HN 1.453 nan 8.360 nan 0.000 0.435 658 G N 1.421 110.354 108.800 0.221 0.000 2.339 658 G HA2 -0.026 3.976 3.960 0.070 0.000 0.302 658 G HA3 -0.026 3.976 3.960 0.070 0.000 0.302 658 G C -0.140 174.855 174.900 0.158 0.000 1.425 658 G CA -0.679 44.557 45.100 0.227 0.000 0.899 658 G HN 0.372 nan 8.290 nan 0.000 0.619 659 E N 0.099 120.380 120.200 0.136 0.000 2.268 659 E HA -0.043 4.349 4.350 0.070 0.000 0.195 659 E C 2.448 179.100 176.600 0.086 0.000 0.995 659 E CA 1.262 57.717 56.400 0.092 0.000 0.836 659 E CB -0.292 29.460 29.700 0.087 0.000 0.763 659 E HN 0.701 nan 8.360 nan 0.000 0.491 660 G N 0.189 109.085 108.800 0.160 0.000 2.559 660 G HA2 -0.125 3.877 3.960 0.070 0.000 0.216 660 G HA3 -0.125 3.877 3.960 0.070 0.000 0.216 660 G C 1.359 176.384 174.900 0.209 0.000 1.126 660 G CA 0.122 45.355 45.100 0.221 0.000 0.778 660 G HN 0.205 nan 8.290 nan 0.000 0.543 661 L N -0.184 121.069 121.223 0.051 0.000 2.766 661 L HA 0.251 4.633 4.340 0.070 0.000 0.242 661 L C 1.707 178.560 176.870 -0.028 0.000 1.136 661 L CA -0.181 54.614 54.840 -0.075 0.000 0.933 661 L CB 0.747 42.677 42.059 -0.214 0.000 1.241 661 L HN 0.073 nan 8.230 nan 0.000 0.522 662 V N -1.154 118.757 119.914 -0.004 0.000 2.870 662 V HA 0.154 4.316 4.120 0.070 0.000 0.232 662 V C 0.327 176.393 176.094 -0.046 0.000 1.161 662 V CA 0.337 62.627 62.300 -0.017 0.000 1.204 662 V CB 0.750 32.571 31.823 -0.003 0.000 1.003 662 V HN 0.166 nan 8.190 nan 0.000 0.499 663 K N 0.219 120.572 120.400 -0.077 0.000 2.535 663 K HA 0.637 4.999 4.320 0.070 0.000 0.251 663 K C -2.072 174.366 176.600 -0.269 0.000 0.942 663 K CA -0.232 55.944 56.287 -0.185 0.000 0.798 663 K CB 2.591 34.947 32.500 -0.239 0.000 1.267 663 K HN 0.040 nan 8.250 nan 0.000 0.434 664 V N 4.326 124.037 119.914 -0.339 0.000 2.864 664 V HA 0.604 4.766 4.120 0.070 0.000 0.314 664 V C -1.018 174.803 176.094 -0.455 0.000 1.073 664 V CA -0.734 61.377 62.300 -0.315 0.000 0.956 664 V CB 1.660 33.343 31.823 -0.233 0.000 1.023 664 V HN 0.619 nan 8.190 nan 0.000 0.435 665 F N 1.326 121.211 119.950 -0.108 0.000 2.538 665 F HA 0.399 4.969 4.527 0.071 0.000 0.325 665 F C 1.059 176.802 175.800 -0.095 0.000 1.066 665 F CA -0.820 57.134 58.000 -0.078 0.000 0.946 665 F CB 1.410 40.372 39.000 -0.064 0.000 1.199 665 F HN 0.693 nan 8.300 nan 0.000 0.473 666 D N -0.512 119.963 120.400 0.125 0.000 2.378 666 D HA -0.120 4.562 4.640 0.070 0.000 0.227 666 D C 0.504 176.832 176.300 0.046 0.000 1.012 666 D CA 0.720 54.756 54.000 0.059 0.000 0.905 666 D CB -0.514 40.328 40.800 0.070 0.000 0.895 666 D HN 0.519 nan 8.370 nan 0.000 0.532 667 N N 0.049 118.781 118.700 0.054 0.000 2.194 667 N HA 0.302 5.084 4.740 0.070 0.000 0.231 667 N C -0.583 174.913 175.510 -0.022 0.000 1.247 667 N CA -0.379 52.675 53.050 0.007 0.000 0.884 667 N CB 0.576 39.057 38.487 -0.009 0.000 1.146 667 N HN 0.200 nan 8.380 nan 0.000 0.516 668 A N 0.495 123.307 122.820 -0.014 0.000 2.520 668 A HA 0.692 5.054 4.320 0.070 0.000 0.298 668 A C -3.030 174.520 177.584 -0.058 0.000 1.051 668 A CA -1.154 50.858 52.037 -0.041 0.000 0.690 668 A CB 1.029 19.989 19.000 -0.067 0.000 1.281 668 A HN 0.023 nan 8.150 nan 0.000 0.402 669 P HA 0.362 nan 4.420 nan 0.000 0.264 669 P C -0.200 176.994 177.300 -0.176 0.000 1.193 669 P CA 0.279 63.300 63.100 -0.132 0.000 0.763 669 P CB 0.815 32.460 31.700 -0.092 0.000 0.810 670 A N 3.333 125.934 122.820 -0.365 0.000 2.320 670 A HA 0.342 4.704 4.320 0.070 0.000 0.287 670 A C 0.065 177.492 177.584 -0.262 0.000 1.181 670 A CA -0.191 51.586 52.037 -0.433 0.000 0.831 670 A CB 0.076 18.443 19.000 -1.056 0.000 1.102 670 A HN 0.550 nan 8.150 nan 0.000 0.513 671 E N 0.619 120.788 120.200 -0.053 0.000 2.288 671 E HA 0.680 5.072 4.350 0.070 0.000 0.268 671 E C -1.267 175.440 176.600 0.178 0.000 0.885 671 E CA -0.405 55.996 56.400 0.002 0.000 0.767 671 E CB 2.200 31.887 29.700 -0.021 0.000 1.220 671 E HN 0.678 nan 8.360 nan 0.000 0.427 672 F N -1.713 118.263 119.950 0.043 0.000 2.779 672 F HA 0.659 5.227 4.527 0.069 0.000 0.316 672 F C -1.307 174.483 175.800 -0.018 0.000 1.164 672 F CA -0.748 57.279 58.000 0.045 0.000 0.924 672 F CB 1.446 40.496 39.000 0.082 0.000 1.348 672 F HN 0.158 nan 8.300 nan 0.000 0.467 673 T N 2.272 116.943 114.554 0.195 0.000 2.886 673 T HA 0.614 5.006 4.350 0.070 0.000 0.292 673 T C -0.703 173.897 174.700 -0.165 0.000 1.012 673 T CA -0.421 61.586 62.100 -0.154 0.000 0.982 673 T CB 1.638 70.272 68.868 -0.390 0.000 1.018 673 T HN 0.613 nan 8.240 nan 0.000 0.451 674 I N 3.012 123.402 120.570 -0.300 0.000 2.315 674 I HA 0.356 4.568 4.170 0.070 0.000 0.291 674 I C -0.819 174.937 176.117 -0.602 0.000 1.006 674 I CA -0.537 60.551 61.300 -0.353 0.000 1.265 674 I CB 0.613 38.358 38.000 -0.425 0.000 1.387 674 I HN 0.543 nan 8.210 nan 0.000 0.475 675 F N 5.572 125.274 119.950 -0.413 0.000 2.293 675 F HA 0.468 5.037 4.527 0.070 0.000 0.370 675 F C 0.771 176.349 175.800 -0.369 0.000 1.090 675 F CA -0.635 57.099 58.000 -0.442 0.000 1.133 675 F CB 0.967 39.472 39.000 -0.824 0.000 1.360 675 F HN 0.449 nan 8.300 nan 0.000 0.489 676 A N 3.498 126.323 122.820 0.008 0.000 2.492 676 A HA 0.576 4.938 4.320 0.070 0.000 0.254 676 A C -0.248 177.467 177.584 0.219 0.000 1.091 676 A CA -0.193 51.970 52.037 0.209 0.000 0.768 676 A CB 0.104 19.394 19.000 0.485 0.000 1.028 676 A HN 0.523 nan 8.150 nan 0.000 0.498 677 V N 3.623 123.685 119.914 0.246 0.000 2.864 677 V HA 0.378 4.540 4.120 0.070 0.000 0.314 677 V C 0.004 176.233 176.094 0.224 0.000 1.073 677 V CA -0.740 61.697 62.300 0.228 0.000 0.956 677 V CB 2.021 34.009 31.823 0.276 0.000 1.023 677 V HN 1.068 nan 8.190 nan 0.000 0.435 678 D N 1.054 121.553 120.400 0.165 0.000 2.387 678 D HA 0.135 4.817 4.640 0.070 0.000 0.255 678 D C 0.713 177.116 176.300 0.173 0.000 1.081 678 D CA -0.163 53.923 54.000 0.143 0.000 0.994 678 D CB 2.044 42.900 40.800 0.093 0.000 1.127 678 D HN 0.426 nan 8.370 nan 0.000 0.513 679 T N 0.412 115.061 114.554 0.159 0.000 2.737 679 T HA -0.197 4.195 4.350 0.070 0.000 0.269 679 T C 1.980 176.771 174.700 0.152 0.000 1.040 679 T CA 2.882 65.094 62.100 0.188 0.000 1.142 679 T CB -0.414 68.517 68.868 0.104 0.000 0.861 679 T HN 0.667 nan 8.240 nan 0.000 0.456 680 K N 0.479 120.909 120.400 0.051 0.000 2.103 680 K HA 0.353 4.715 4.320 0.070 0.000 0.204 680 K C 1.689 178.205 176.600 -0.140 0.000 1.052 680 K CA 1.262 57.541 56.287 -0.015 0.000 0.945 680 K CB -0.801 nan 32.500 nan 0.000 0.722 680 K HN 0.713 nan 8.250 nan 0.000 0.443 681 G N -1.045 107.625 108.800 -0.216 0.000 2.181 681 G HA2 0.011 4.013 3.960 0.070 0.000 0.152 681 G HA3 0.011 4.013 3.960 0.070 0.000 0.152 681 G C -0.309 174.522 174.900 -0.115 0.000 1.026 681 G CA -0.103 44.789 45.100 -0.347 0.000 0.699 681 G HN 0.724 nan 8.290 nan 0.000 0.497 682 V N 0.760 120.656 119.914 -0.030 0.000 2.540 682 V HA 0.816 4.978 4.120 0.070 0.000 0.302 682 V C 1.020 177.152 176.094 0.063 0.000 1.035 682 V CA -0.459 61.851 62.300 0.017 0.000 0.873 682 V CB 1.596 33.429 31.823 0.016 0.000 0.992 682 V HN 1.432 nan 8.190 nan 0.000 0.428 683 A N 5.901 128.770 122.820 0.081 0.000 2.609 683 A HA 0.157 4.519 4.320 0.070 0.000 0.232 683 A C 0.639 178.286 177.584 0.105 0.000 1.041 683 A CA 0.284 52.389 52.037 0.113 0.000 0.753 683 A CB -0.025 19.040 19.000 0.110 0.000 0.966 683 A HN 0.740 nan 8.150 nan 0.000 0.510 684 R N 1.605 122.183 120.500 0.130 0.000 2.543 684 R HA 0.182 4.564 4.340 0.070 0.000 0.277 684 R C 0.932 177.288 176.300 0.094 0.000 1.074 684 R CA 0.380 56.553 56.100 0.122 0.000 1.076 684 R CB 0.493 30.894 30.300 0.168 0.000 0.993 684 R HN 0.856 nan 8.270 nan 0.000 0.459 685 T N 0.515 115.112 114.554 0.072 0.000 3.009 685 T HA -0.055 4.337 4.350 0.070 0.000 0.258 685 T C 0.345 175.066 174.700 0.035 0.000 1.063 685 T CA 0.923 63.053 62.100 0.049 0.000 1.139 685 T CB 0.058 68.950 68.868 0.039 0.000 0.890 685 T HN 0.701 nan 8.240 nan 0.000 0.471 686 D N -0.363 120.062 120.400 0.043 0.000 2.732 686 D HA 0.531 5.213 4.640 0.070 0.000 0.292 686 D C 0.407 176.728 176.300 0.036 0.000 1.135 686 D CA -0.743 53.269 54.000 0.020 0.000 1.071 686 D CB 0.526 41.337 40.800 0.018 0.000 1.457 686 D HN 0.100 nan 8.370 nan 0.000 0.547 687 G N -2.431 106.374 108.800 0.008 0.000 2.531 687 G HA2 0.456 4.458 3.960 0.070 0.000 0.253 687 G HA3 0.456 4.458 3.960 0.070 0.000 0.253 687 G C 0.874 175.860 174.900 0.143 0.000 1.439 687 G CA -0.001 45.124 45.100 0.042 0.000 1.056 687 G HN 1.527 nan 8.290 nan 0.000 0.555 688 G N -1.386 107.532 108.800 0.195 0.000 2.179 688 G HA2 -0.219 3.783 3.960 0.070 0.000 0.260 688 G HA3 -0.219 3.783 3.960 0.070 0.000 0.260 688 G C 0.052 175.036 174.900 0.141 0.000 0.977 688 G CA 0.474 45.667 45.100 0.155 0.000 0.641 688 G HN 0.673 nan 8.290 nan 0.000 0.533 689 D N 1.693 122.218 120.400 0.208 0.000 2.350 689 D HA 0.411 5.093 4.640 0.070 0.000 0.249 689 D C -1.919 174.279 176.300 -0.168 0.000 1.119 689 D CA -0.937 53.056 54.000 -0.012 0.000 0.886 689 D CB 1.377 42.166 40.800 -0.019 0.000 1.195 689 D HN 0.200 nan 8.370 nan 0.000 0.437 690 P HA 0.223 nan 4.420 nan 0.000 0.256 690 P C -0.985 176.071 177.300 -0.405 0.000 1.689 690 P CA -0.286 62.662 63.100 -0.252 0.000 1.124 690 P CB -0.438 31.154 31.700 -0.181 0.000 1.766 691 F N 1.937 121.733 119.950 -0.257 0.000 2.421 691 F HA 0.374 4.943 4.527 0.070 0.000 0.337 691 F C 1.084 176.793 175.800 -0.152 0.000 1.105 691 F CA -0.377 57.476 58.000 -0.245 0.000 1.049 691 F CB 1.565 40.318 39.000 -0.412 0.000 1.139 691 F HN 0.114 nan 8.300 nan 0.000 0.479 692 E N 1.868 122.121 120.200 0.088 0.000 2.244 692 E HA 0.618 5.010 4.350 0.070 0.000 0.266 692 E C -1.191 175.450 176.600 0.067 0.000 0.914 692 E CA -0.762 55.668 56.400 0.050 0.000 0.794 692 E CB 2.744 32.455 29.700 0.018 0.000 1.210 692 E HN 0.241 nan 8.360 nan 0.000 0.414 693 V N 0.985 120.927 119.914 0.047 0.000 2.443 693 V HA 0.547 4.709 4.120 0.070 0.000 0.293 693 V C -0.516 175.589 176.094 0.019 0.000 1.021 693 V CA -0.886 61.446 62.300 0.053 0.000 0.848 693 V CB 1.494 33.358 31.823 0.067 0.000 0.998 693 V HN 0.719 nan 8.190 nan 0.000 0.424 694 A N 6.853 129.679 122.820 0.009 0.000 2.258 694 A HA 0.875 5.237 4.320 0.070 0.000 0.316 694 A C -0.639 176.928 177.584 -0.029 0.000 1.279 694 A CA -0.344 51.688 52.037 -0.008 0.000 0.876 694 A CB 0.303 19.300 19.000 -0.005 0.000 1.170 694 A HN 0.787 nan 8.150 nan 0.000 0.520 695 I N 3.280 123.825 120.570 -0.043 0.000 2.389 695 I HA 0.276 4.488 4.170 0.070 0.000 0.288 695 I C -0.788 175.320 176.117 -0.015 0.000 0.999 695 I CA -0.659 60.605 61.300 -0.059 0.000 1.129 695 I CB 1.794 39.692 38.000 -0.171 0.000 1.288 695 I HN 0.537 nan 8.210 nan 0.000 0.444 696 N N 5.079 123.762 118.700 -0.029 0.000 2.446 696 N HA 0.462 5.244 4.740 0.070 0.000 0.265 696 N C -0.046 175.361 175.510 -0.172 0.000 0.975 696 N CA -0.217 52.793 53.050 -0.066 0.000 0.928 696 N CB 2.509 40.960 38.487 -0.060 0.000 1.160 696 N HN 0.772 nan 8.380 nan 0.000 0.495 697 G N 1.488 110.102 108.800 -0.309 0.000 2.671 697 G HA2 0.509 4.511 3.960 0.070 0.000 0.275 697 G HA3 0.509 4.511 3.960 0.070 0.000 0.275 697 G C -2.645 171.978 174.900 -0.462 0.000 1.368 697 G CA -1.275 43.368 45.100 -0.761 0.000 1.044 697 G HN 0.235 nan 8.290 nan 0.000 0.543 698 P HA 0.274 nan 4.420 nan 0.000 0.266 698 P C 0.226 177.448 177.300 -0.131 0.000 1.195 698 P CA 1.514 64.480 63.100 -0.222 0.000 0.768 698 P CB 0.021 31.633 31.700 -0.147 0.000 0.838 699 D N 1.137 121.484 120.400 -0.087 0.000 2.701 699 D HA -0.082 4.600 4.640 0.070 0.000 0.235 699 D C 1.032 177.300 176.300 -0.052 0.000 1.155 699 D CA 1.704 55.671 54.000 -0.055 0.000 0.649 699 D CB -2.343 nan 40.800 nan 0.000 1.050 699 D HN 1.002 nan 8.370 nan 0.000 0.425 700 G N -2.047 106.714 108.800 -0.065 0.000 2.155 700 G HA2 0.097 4.099 3.960 0.070 0.000 0.257 700 G HA3 0.097 4.099 3.960 0.070 0.000 0.257 700 G C 0.562 175.433 174.900 -0.049 0.000 0.983 700 G CA 0.660 45.728 45.100 -0.052 0.000 0.676 700 G HN 2.089 nan 8.290 nan 0.000 0.528 701 L N 0.838 122.020 121.223 -0.067 0.000 2.490 701 L HA 0.567 4.949 4.340 0.070 0.000 0.274 701 L C 0.628 177.482 176.870 -0.028 0.000 1.201 701 L CA 0.103 54.920 54.840 -0.039 0.000 0.869 701 L CB 1.410 43.443 42.059 -0.043 0.000 1.123 701 L HN 0.635 nan 8.230 nan 0.000 0.484 702 V N 7.069 126.987 119.914 0.006 0.000 2.357 702 V HA 0.502 4.664 4.120 0.070 0.000 0.284 702 V C -0.507 175.617 176.094 0.049 0.000 1.018 702 V CA -0.543 61.765 62.300 0.014 0.000 0.841 702 V CB 1.637 33.464 31.823 0.007 0.000 0.991 702 V HN 0.599 nan 8.190 nan 0.000 0.437 703 V N 5.154 125.112 119.914 0.074 0.000 2.546 703 V HA 0.448 4.610 4.120 0.070 0.000 0.284 703 V C 0.766 176.903 176.094 0.072 0.000 1.050 703 V CA 0.405 62.776 62.300 0.118 0.000 0.981 703 V CB 1.338 33.285 31.823 0.206 0.000 0.990 703 V HN 1.018 nan 8.190 nan 0.000 0.474 704 D N 3.542 123.990 120.400 0.080 0.000 2.428 704 D HA 0.658 5.340 4.640 0.070 0.000 0.221 704 D C 0.282 176.625 176.300 0.072 0.000 1.123 704 D CA 0.155 54.189 54.000 0.057 0.000 0.869 704 D CB 1.336 nan 40.800 nan 0.000 1.032 704 D HN 1.077 nan 8.370 nan 0.000 0.506 705 A N 2.044 124.893 122.820 0.049 0.000 2.388 705 A HA 0.547 4.909 4.320 0.070 0.000 0.257 705 A C 0.580 178.186 177.584 0.036 0.000 1.095 705 A CA -0.389 51.685 52.037 0.063 0.000 0.791 705 A CB 0.522 19.526 19.000 0.006 0.000 1.029 705 A HN 0.618 nan 8.150 nan 0.000 0.489 706 K N 2.533 122.951 120.400 0.029 0.000 2.281 706 K HA 0.505 4.867 4.320 0.070 0.000 0.272 706 K C -1.431 175.151 176.600 -0.031 0.000 1.048 706 K CA -0.320 55.969 56.287 0.004 0.000 0.898 706 K CB 0.709 33.211 32.500 0.003 0.000 1.128 706 K HN 0.411 nan 8.250 nan 0.000 0.460 707 V N 3.930 123.834 119.914 -0.016 0.000 2.398 707 V HA 0.287 4.449 4.120 0.070 0.000 0.286 707 V C -0.385 175.723 176.094 0.023 0.000 1.026 707 V CA -0.678 61.614 62.300 -0.013 0.000 0.868 707 V CB 1.711 33.546 31.823 0.020 0.000 0.982 707 V HN 0.800 nan 8.190 nan 0.000 0.443 708 T N 3.282 117.841 114.554 0.009 0.000 2.791 708 T HA 0.233 4.625 4.350 0.070 0.000 0.288 708 T C -0.464 174.225 174.700 -0.020 0.000 0.999 708 T CA -0.377 61.721 62.100 -0.005 0.000 0.952 708 T CB 0.993 69.832 68.868 -0.049 0.000 0.938 708 T HN 0.702 nan 8.240 nan 0.000 0.444 709 D N 2.768 123.166 120.400 -0.004 0.000 2.338 709 D HA 0.105 4.787 4.640 0.070 0.000 0.255 709 D C 0.730 176.884 176.300 -0.243 0.000 1.237 709 D CA -0.250 53.639 54.000 -0.185 0.000 0.883 709 D CB 0.555 41.359 40.800 0.007 0.000 1.087 709 D HN 0.264 nan 8.370 nan 0.000 0.485 710 N N 3.377 121.863 118.700 -0.357 0.000 2.457 710 N HA -0.083 4.699 4.740 0.070 0.000 0.180 710 N C 0.054 175.446 175.510 -0.195 0.000 1.050 710 N CA 0.153 53.061 53.050 -0.237 0.000 0.906 710 N CB -0.077 38.269 38.487 -0.236 0.000 0.968 710 N HN 0.524 nan 8.380 nan 0.000 0.445 711 N N 0.435 118.992 118.700 -0.238 0.000 2.818 711 N HA -0.148 4.634 4.740 0.070 0.000 0.250 711 N C -0.692 174.754 175.510 -0.107 0.000 1.108 711 N CA 0.736 53.701 53.050 -0.141 0.000 0.745 711 N CB -0.970 37.468 38.487 -0.082 0.000 1.104 711 N HN 0.349 nan 8.380 nan 0.000 0.557 712 D N -0.836 119.481 120.400 -0.139 0.000 2.473 712 D HA 0.258 4.940 4.640 0.070 0.000 0.230 712 D C 1.599 177.873 176.300 -0.045 0.000 1.097 712 D CA 1.353 55.307 54.000 -0.076 0.000 0.861 712 D CB 0.359 41.113 40.800 -0.076 0.000 1.114 712 D HN 0.455 nan 8.370 nan 0.000 0.500 713 G N 1.265 110.001 108.800 -0.107 0.000 2.154 713 G HA2 -0.177 3.825 3.960 0.070 0.000 0.186 713 G HA3 -0.177 3.825 3.960 0.070 0.000 0.186 713 G C 0.375 175.251 174.900 -0.039 0.000 1.000 713 G CA 0.284 45.389 45.100 0.010 0.000 0.664 713 G HN 0.429 nan 8.290 nan 0.000 0.513 714 T N -1.666 112.724 114.554 -0.273 0.000 2.863 714 T HA 0.720 5.112 4.350 0.070 0.000 0.285 714 T C -0.956 173.383 174.700 -0.602 0.000 1.009 714 T CA -0.919 60.963 62.100 -0.362 0.000 0.989 714 T CB 2.262 70.924 68.868 -0.343 0.000 1.004 714 T HN 0.457 nan 8.240 nan 0.000 0.455 715 Y N 0.819 120.923 120.300 -0.327 0.000 2.332 715 Y HA 0.589 5.181 4.550 0.070 0.000 0.326 715 Y C 0.801 176.521 175.900 -0.300 0.000 0.978 715 Y CA -0.907 57.041 58.100 -0.254 0.000 1.205 715 Y CB 1.791 40.110 38.460 -0.234 0.000 1.131 715 Y HN 1.116 nan 8.280 nan 0.000 0.462 716 G N 2.236 110.938 108.800 -0.163 0.000 2.370 716 G HA2 0.477 4.479 3.960 0.070 0.000 0.272 716 G HA3 0.477 4.479 3.960 0.070 0.000 0.272 716 G C -0.970 173.789 174.900 -0.236 0.000 1.208 716 G CA -0.340 44.638 45.100 -0.204 0.000 0.856 716 G HN 0.412 nan 8.290 nan 0.000 0.500 717 V N 2.851 122.515 119.914 -0.416 0.000 2.448 717 V HA 0.511 4.673 4.120 0.070 0.000 0.295 717 V C -0.196 175.679 176.094 -0.365 0.000 1.025 717 V CA -0.642 61.349 62.300 -0.515 0.000 0.859 717 V CB 1.604 32.728 31.823 -1.165 0.000 0.988 717 V HN 0.533 nan 8.190 nan 0.000 0.431 718 V N 5.740 125.566 119.914 -0.147 0.000 2.656 718 V HA 0.711 4.873 4.120 0.070 0.000 0.307 718 V C -1.097 175.057 176.094 0.100 0.000 1.051 718 V CA -0.690 61.578 62.300 -0.053 0.000 0.893 718 V CB 1.899 33.685 31.823 -0.062 0.000 0.999 718 V HN 0.934 nan 8.190 nan 0.000 0.426 719 Y N 0.659 120.935 120.300 -0.040 0.000 2.581 719 Y HA 0.719 5.311 4.550 0.071 0.000 0.337 719 Y C -1.247 174.644 175.900 -0.014 0.000 1.108 719 Y CA -1.328 56.767 58.100 -0.009 0.000 1.033 719 Y CB 1.398 39.875 38.460 0.028 0.000 1.318 719 Y HN 0.511 nan 8.280 nan 0.000 0.459 720 D N 1.961 122.420 120.400 0.099 0.000 2.175 720 D HA 0.563 5.245 4.640 0.070 0.000 0.248 720 D C -0.807 175.536 176.300 0.071 0.000 1.047 720 D CA -0.249 53.751 54.000 -0.002 0.000 0.883 720 D CB 1.981 42.799 40.800 0.031 0.000 1.180 720 D HN 0.841 nan 8.370 nan 0.000 0.438 721 A N 3.039 125.800 122.820 -0.099 0.000 2.978 721 A HA 0.366 4.728 4.320 0.070 0.000 0.341 721 A C -1.875 175.690 177.584 -0.030 0.000 1.105 721 A CA -1.030 50.868 52.037 -0.232 0.000 0.819 721 A CB 0.927 19.398 19.000 -0.883 0.000 1.080 721 A HN 0.264 nan 8.150 nan 0.000 0.476 722 P HA 0.042 nan 4.420 nan 0.000 0.241 722 P C 0.020 177.401 177.300 0.135 0.000 1.191 722 P CA 0.688 63.850 63.100 0.104 0.000 0.771 722 P CB 0.311 32.069 31.700 0.095 0.000 0.929 723 V N 0.836 120.889 119.914 0.232 0.000 2.444 723 V HA 0.209 4.371 4.120 0.070 0.000 0.294 723 V C 0.448 176.689 176.094 0.246 0.000 1.022 723 V CA -1.278 61.138 62.300 0.192 0.000 0.850 723 V CB 1.770 33.680 31.823 0.144 0.000 0.992 723 V HN -0.003 nan 8.190 nan 0.000 0.426 724 E N 2.812 123.104 120.200 0.153 0.000 2.534 724 E HA 0.350 4.742 4.350 0.070 0.000 0.264 724 E C 0.534 177.227 176.600 0.155 0.000 0.981 724 E CA 1.264 57.747 56.400 0.138 0.000 0.948 724 E CB 0.524 30.271 29.700 0.079 0.000 0.934 724 E HN 1.068 nan 8.360 nan 0.000 0.459 725 G N 2.972 111.873 108.800 0.169 0.000 2.302 725 G HA2 -0.139 3.863 3.960 0.070 0.000 0.276 725 G HA3 -0.139 3.863 3.960 0.070 0.000 0.276 725 G C -1.225 173.775 174.900 0.167 0.000 1.316 725 G CA -0.437 44.729 45.100 0.110 0.000 0.988 725 G HN 0.665 nan 8.290 nan 0.000 0.479 726 N N -0.707 118.025 118.700 0.053 0.000 2.479 726 N HA 0.646 5.428 4.740 0.070 0.000 0.285 726 N C -1.393 174.100 175.510 -0.029 0.000 1.075 726 N CA -0.325 52.767 53.050 0.070 0.000 0.967 726 N CB 0.582 39.073 38.487 0.007 0.000 1.137 726 N HN 0.466 nan 8.380 nan 0.000 0.472 727 Y N 1.996 122.309 120.300 0.021 0.000 2.447 727 Y HA 0.292 4.884 4.550 0.070 0.000 0.325 727 Y C 0.175 176.069 175.900 -0.011 0.000 0.976 727 Y CA -0.917 57.197 58.100 0.023 0.000 1.280 727 Y CB 0.736 39.249 38.460 0.088 0.000 1.104 727 Y HN 0.538 nan 8.280 nan 0.000 0.486 728 N N 3.429 122.152 118.700 0.038 0.000 2.420 728 N HA 0.191 4.973 4.740 0.070 0.000 0.262 728 N C -1.301 174.203 175.510 -0.010 0.000 1.144 728 N CA 0.193 53.246 53.050 0.005 0.000 0.952 728 N CB 0.818 39.291 38.487 -0.023 0.000 1.081 728 N HN 0.334 nan 8.380 nan 0.000 0.480 729 V N 3.896 123.792 119.914 -0.030 0.000 2.417 729 V HA 0.275 4.437 4.120 0.070 0.000 0.291 729 V C -0.005 176.054 176.094 -0.058 0.000 1.024 729 V CA -0.897 61.360 62.300 -0.072 0.000 0.861 729 V CB 1.293 33.037 31.823 -0.131 0.000 0.985 729 V HN 0.641 nan 8.190 nan 0.000 0.436 730 N N 4.021 122.702 118.700 -0.032 0.000 2.540 730 N HA 0.379 5.161 4.740 0.070 0.000 0.275 730 N C -1.179 174.344 175.510 0.022 0.000 1.053 730 N CA -0.248 52.795 53.050 -0.010 0.000 0.876 730 N CB 1.849 40.331 38.487 -0.007 0.000 1.284 730 N HN 0.345 nan 8.380 nan 0.000 0.518 731 V N 3.081 123.018 119.914 0.037 0.000 2.385 731 V HA 0.452 4.614 4.120 0.070 0.000 0.269 731 V C 0.469 176.626 176.094 0.106 0.000 1.043 731 V CA -0.361 61.992 62.300 0.088 0.000 0.906 731 V CB 0.740 32.620 31.823 0.096 0.000 0.995 731 V HN 0.783 nan 8.190 nan 0.000 0.467 732 T N 3.110 117.734 114.554 0.117 0.000 2.912 732 T HA 0.755 5.146 4.350 0.070 0.000 0.288 732 T C -0.829 173.935 174.700 0.105 0.000 1.030 732 T CA -0.802 61.354 62.100 0.094 0.000 1.020 732 T CB 1.989 70.877 68.868 0.033 0.000 1.056 732 T HN 0.355 nan 8.240 nan 0.000 0.480 733 L N 2.792 124.022 121.223 0.011 0.000 2.324 733 L HA 0.548 4.930 4.340 0.070 0.000 0.274 733 L C 0.530 177.306 176.870 -0.156 0.000 1.012 733 L CA -0.085 54.633 54.840 -0.203 0.000 0.859 733 L CB 0.285 42.174 42.059 -0.283 0.000 1.224 733 L HN 0.846 nan 8.230 nan 0.000 0.429 734 R N 4.119 124.522 120.500 -0.162 0.000 3.333 734 R HA -0.227 4.155 4.340 0.070 0.000 0.256 734 R C 1.031 177.292 176.300 -0.064 0.000 1.010 734 R CA 0.686 56.722 56.100 -0.107 0.000 0.680 734 R CB -2.060 28.174 30.300 -0.110 0.000 1.102 734 R HN 1.236 nan 8.270 nan 0.000 0.440 735 G N -1.084 107.688 108.800 -0.047 0.000 2.253 735 G HA2 -0.324 3.678 3.960 0.070 0.000 0.251 735 G HA3 -0.324 3.678 3.960 0.070 0.000 0.251 735 G C -0.031 174.858 174.900 -0.017 0.000 0.998 735 G CA 0.292 45.376 45.100 -0.027 0.000 0.621 735 G HN 0.420 nan 8.290 nan 0.000 0.524 736 N N 2.228 120.916 118.700 -0.019 0.000 2.426 736 N HA 0.479 5.261 4.740 0.070 0.000 0.275 736 N C -2.829 172.690 175.510 0.015 0.000 1.019 736 N CA -1.334 51.711 53.050 -0.007 0.000 0.941 736 N CB 1.488 39.966 38.487 -0.014 0.000 1.123 736 N HN 0.087 nan 8.380 nan 0.000 0.486 737 P HA 0.028 nan 4.420 nan 0.000 0.263 737 P C 0.474 177.803 177.300 0.049 0.000 1.195 737 P CA -0.032 63.087 63.100 0.032 0.000 0.762 737 P CB 0.384 32.093 31.700 0.016 0.000 0.799 738 I N -0.125 120.495 120.570 0.083 0.000 3.418 738 I HA 0.265 4.477 4.170 0.070 0.000 0.279 738 I C 0.556 176.723 176.117 0.083 0.000 1.143 738 I CA -0.979 60.387 61.300 0.110 0.000 0.983 738 I CB 0.435 38.539 38.000 0.173 0.000 1.558 738 I HN 0.107 nan 8.210 nan 0.000 0.766 739 K N 2.562 123.027 120.400 0.108 0.000 2.453 739 K HA -0.058 4.304 4.320 0.070 0.000 0.280 739 K C -0.280 176.371 176.600 0.084 0.000 1.045 739 K CA 0.469 56.814 56.287 0.098 0.000 1.059 739 K CB -0.155 32.433 32.500 0.147 0.000 0.901 739 K HN 0.848 nan 8.250 nan 0.000 0.475 740 N N 2.407 121.133 118.700 0.044 0.000 2.815 740 N HA -0.169 4.613 4.740 0.070 0.000 0.249 740 N C -1.143 174.370 175.510 0.005 0.000 1.114 740 N CA 1.025 54.087 53.050 0.022 0.000 0.717 740 N CB -0.585 37.915 38.487 0.022 0.000 1.074 740 N HN 0.511 nan 8.380 nan 0.000 0.555 741 M N 0.183 119.789 119.600 0.009 0.000 2.528 741 M HA 0.501 5.023 4.480 0.070 0.000 0.321 741 M C -1.946 174.352 176.300 -0.003 0.000 1.153 741 M CA -1.630 53.668 55.300 -0.004 0.000 0.951 741 M CB 1.435 34.041 32.600 0.009 0.000 1.705 741 M HN -0.171 nan 8.290 nan 0.000 0.451 742 P HA 0.557 nan 4.420 nan 0.000 0.277 742 P C -1.216 176.067 177.300 -0.028 0.000 1.271 742 P CA -0.499 62.589 63.100 -0.021 0.000 0.795 742 P CB 1.431 33.120 31.700 -0.019 0.000 1.101 743 I N -0.061 120.484 120.570 -0.041 0.000 2.571 743 I HA 0.240 4.452 4.170 0.070 0.000 0.289 743 I C -1.060 175.041 176.117 -0.026 0.000 1.115 743 I CA -0.761 60.515 61.300 -0.040 0.000 1.045 743 I CB 1.781 39.742 38.000 -0.065 0.000 1.238 743 I HN 0.113 nan 8.210 nan 0.000 0.424 744 D N 7.034 127.427 120.400 -0.011 0.000 2.308 744 D HA 0.304 4.986 4.640 0.070 0.000 0.251 744 D C -0.697 175.615 176.300 0.021 0.000 1.127 744 D CA 0.161 54.167 54.000 0.010 0.000 0.876 744 D CB 2.174 42.977 40.800 0.005 0.000 1.176 744 D HN 0.117 nan 8.370 nan 0.000 0.446 745 V N 3.221 123.172 119.914 0.061 0.000 2.444 745 V HA 0.173 4.335 4.120 0.070 0.000 0.294 745 V C 0.349 176.503 176.094 0.101 0.000 1.022 745 V CA -0.948 61.393 62.300 0.069 0.000 0.850 745 V CB 2.051 33.935 31.823 0.102 0.000 0.992 745 V HN 0.331 nan 8.190 nan 0.000 0.426 746 K N 3.469 123.892 120.400 0.038 0.000 2.322 746 K HA 0.414 4.776 4.320 0.070 0.000 0.283 746 K C -0.638 175.952 176.600 -0.017 0.000 1.042 746 K CA -0.215 56.089 56.287 0.028 0.000 0.958 746 K CB 0.839 33.328 32.500 -0.019 0.000 0.984 746 K HN 0.805 nan 8.250 nan 0.000 0.473 747 C N 7.464 126.781 119.300 0.028 0.000 2.345 747 C HA 0.691 5.193 4.460 0.070 0.000 0.323 747 C C -0.385 174.594 174.990 -0.018 0.000 1.276 747 C CA -0.763 58.229 59.018 -0.044 0.000 1.543 747 C CB -0.736 26.987 27.740 -0.029 0.000 2.211 747 C HN 0.857 nan 8.230 nan 0.000 0.493 748 I N 2.145 122.662 120.570 -0.089 0.000 2.785 748 I HA 0.562 4.774 4.170 0.070 0.000 0.302 748 I C -0.158 175.989 176.117 0.050 0.000 1.069 748 I CA -0.623 60.663 61.300 -0.025 0.000 1.045 748 I CB 1.592 39.555 38.000 -0.061 0.000 1.236 748 I HN 0.737 nan 8.210 nan 0.000 0.429 749 E N 2.569 122.816 120.200 0.078 0.000 2.820 749 E HA 0.188 4.580 4.350 0.070 0.000 0.251 749 E C 0.019 176.726 176.600 0.178 0.000 0.944 749 E CA 0.357 56.817 56.400 0.100 0.000 0.955 749 E CB 0.474 30.214 29.700 0.066 0.000 0.904 749 E HN 0.884 nan 8.360 nan 0.000 0.513 750 G N 2.734 111.650 108.800 0.195 0.000 2.434 750 G HA2 0.568 4.570 3.960 0.070 0.000 0.330 750 G HA3 0.568 4.570 3.960 0.070 0.000 0.330 750 G C -0.929 173.983 174.900 0.021 0.000 1.155 750 G CA -0.247 44.972 45.100 0.199 0.000 0.917 750 G HN 0.690 nan 8.290 nan 0.000 0.493 751 A N 1.564 124.349 122.820 -0.058 0.000 2.320 751 A HA 0.460 4.822 4.320 0.070 0.000 0.287 751 A C 0.221 177.735 177.584 -0.118 0.000 1.181 751 A CA -0.692 51.298 52.037 -0.078 0.000 0.831 751 A CB 0.239 19.187 19.000 -0.086 0.000 1.102 751 A HN 0.527 nan 8.150 nan 0.000 0.513 752 N N 2.818 121.467 118.700 -0.085 0.000 2.555 752 N HA 0.123 4.905 4.740 0.070 0.000 0.244 752 N C 1.528 176.985 175.510 -0.089 0.000 1.114 752 N CA 0.733 53.733 53.050 -0.084 0.000 0.963 752 N CB 1.245 39.698 38.487 -0.057 0.000 1.276 752 N HN 0.825 nan 8.380 nan 0.000 0.510 753 G N 2.064 110.800 108.800 -0.107 0.000 2.556 753 G HA2 -0.313 3.689 3.960 0.070 0.000 0.220 753 G HA3 -0.313 3.689 3.960 0.070 0.000 0.220 753 G C 1.161 176.003 174.900 -0.096 0.000 1.156 753 G CA 0.747 45.783 45.100 -0.107 0.000 0.766 753 G HN 0.535 nan 8.290 nan 0.000 0.583 754 E N 0.334 120.489 120.200 -0.075 0.000 2.265 754 E HA -0.072 4.320 4.350 0.070 0.000 0.196 754 E C 1.333 177.900 176.600 -0.055 0.000 0.996 754 E CA 0.820 57.185 56.400 -0.058 0.000 0.832 754 E CB 0.051 29.726 29.700 -0.042 0.000 0.756 754 E HN 0.370 nan 8.360 nan 0.000 0.491 755 D N -0.069 120.295 120.400 -0.060 0.000 2.339 755 D HA 0.069 4.751 4.640 0.070 0.000 0.217 755 D C 0.123 176.381 176.300 -0.069 0.000 1.050 755 D CA 0.283 54.252 54.000 -0.052 0.000 0.856 755 D CB 0.420 41.194 40.800 -0.042 0.000 0.922 755 D HN -0.112 nan 8.370 nan 0.000 0.518 756 S N -0.152 115.488 115.700 -0.101 0.000 2.646 756 S HA 0.561 5.073 4.470 0.070 0.000 0.276 756 S C 0.268 174.765 174.600 -0.173 0.000 1.222 756 S CA -0.580 57.537 58.200 -0.139 0.000 1.014 756 S CB 1.473 64.566 63.200 -0.179 0.000 0.991 756 S HN 0.232 nan 8.310 nan 0.000 0.533 757 S N 0.767 116.351 115.700 -0.194 0.000 2.651 757 S HA 0.756 5.268 4.470 0.070 0.000 0.279 757 S C -1.048 173.391 174.600 -0.269 0.000 1.148 757 S CA -0.835 57.250 58.200 -0.192 0.000 0.837 757 S CB 0.434 63.611 63.200 -0.039 0.000 1.138 757 S HN 0.381 nan 8.310 nan 0.000 0.478 758 F N 0.286 120.219 119.950 -0.028 0.000 2.375 758 F HA 0.750 5.311 4.527 0.057 0.000 0.313 758 F C 1.660 177.401 175.800 -0.099 0.000 1.176 758 F CA 0.966 58.907 58.000 -0.097 0.000 1.142 758 F CB 1.231 40.257 39.000 0.044 0.000 1.275 758 F HN 1.027 nan 8.300 nan 0.000 0.544 759 G N -0.610 108.164 108.800 -0.044 0.000 4.309 759 G HA2 0.031 4.033 3.960 0.070 0.000 0.201 759 G HA3 0.031 4.033 3.960 0.070 0.000 0.201 759 G C -0.498 174.321 174.900 -0.135 0.000 1.024 759 G CA 0.103 45.202 45.100 -0.001 0.000 1.007 759 G HN 0.731 nan 8.290 nan 0.000 0.348 760 S N 0.397 115.896 115.700 -0.335 0.000 2.525 760 S HA 0.824 5.336 4.470 0.070 0.000 0.278 760 S C -0.917 173.278 174.600 -0.674 0.000 1.234 760 S CA -0.402 57.597 58.200 -0.335 0.000 1.058 760 S CB 1.314 64.391 63.200 -0.205 0.000 0.983 760 S HN 0.271 nan 8.310 nan 0.000 0.495 761 F N 0.090 119.776 119.950 -0.441 0.000 2.626 761 F HA 0.725 5.286 4.527 0.056 0.000 0.311 761 F C 0.356 175.820 175.800 -0.559 0.000 1.088 761 F CA -0.536 57.138 58.000 -0.543 0.000 0.949 761 F CB 2.504 40.941 39.000 -0.939 0.000 1.322 761 F HN 0.893 nan 8.300 nan 0.000 0.461 762 T N -0.645 113.874 114.554 -0.058 0.000 2.864 762 T HA 0.878 5.270 4.350 0.070 0.000 0.299 762 T C -1.398 173.398 174.700 0.161 0.000 1.166 762 T CA -0.807 61.280 62.100 -0.022 0.000 1.007 762 T CB 2.224 71.082 68.868 -0.016 0.000 1.219 762 T HN 0.733 nan 8.240 nan 0.000 0.506 763 F N -1.455 118.619 119.950 0.207 0.000 2.654 763 F HA 0.786 5.354 4.527 0.069 0.000 0.308 763 F C -0.521 175.351 175.800 0.120 0.000 1.108 763 F CA -0.985 57.087 58.000 0.121 0.000 0.957 763 F CB 1.117 40.150 39.000 0.055 0.000 1.309 763 F HN 0.895 nan 8.300 nan 0.000 0.446 764 T N -0.337 114.423 114.554 0.342 0.000 2.918 764 T HA 0.838 5.230 4.350 0.070 0.000 0.286 764 T C -1.281 173.569 174.700 0.250 0.000 1.026 764 T CA -0.838 61.400 62.100 0.229 0.000 1.031 764 T CB 1.739 70.665 68.868 0.097 0.000 1.046 764 T HN 0.748 nan 8.240 nan 0.000 0.479 765 V N 1.507 121.541 119.914 0.201 0.000 2.531 765 V HA 0.744 4.906 4.120 0.070 0.000 0.301 765 V C 0.099 176.262 176.094 0.115 0.000 1.034 765 V CA -1.092 61.309 62.300 0.168 0.000 0.865 765 V CB 1.475 33.447 31.823 0.248 0.000 0.995 765 V HN 1.294 nan 8.190 nan 0.000 0.424 766 A N 3.884 126.751 122.820 0.079 0.000 2.253 766 A HA 0.849 5.211 4.320 0.070 0.000 0.316 766 A C 0.358 177.982 177.584 0.067 0.000 1.327 766 A CA -0.202 51.870 52.037 0.058 0.000 0.917 766 A CB 0.662 19.676 19.000 0.024 0.000 1.162 766 A HN 1.289 nan 8.150 nan 0.000 0.535 767 A N 3.436 126.316 122.820 0.100 0.000 2.388 767 A HA 0.573 4.935 4.320 0.070 0.000 0.257 767 A C 0.312 177.912 177.584 0.027 0.000 1.095 767 A CA -0.109 51.977 52.037 0.081 0.000 0.791 767 A CB 0.291 19.389 19.000 0.163 0.000 1.029 767 A HN 0.780 nan 8.150 nan 0.000 0.489 768 K N 1.140 121.548 120.400 0.013 0.000 2.267 768 K HA 0.295 4.657 4.320 0.070 0.000 0.246 768 K C -0.302 176.292 176.600 -0.011 0.000 0.954 768 K CA -0.906 55.377 56.287 -0.007 0.000 0.824 768 K CB 1.493 33.990 32.500 -0.005 0.000 1.167 768 K HN 0.914 nan 8.250 nan 0.000 0.431 769 N N 1.027 119.712 118.700 -0.024 0.000 2.366 769 N HA -0.012 4.770 4.740 0.070 0.000 0.277 769 N C 0.549 176.053 175.510 -0.010 0.000 1.275 769 N CA -0.173 52.863 53.050 -0.022 0.000 0.964 769 N CB 0.289 38.751 38.487 -0.040 0.000 1.167 769 N HN 0.557 nan 8.380 nan 0.000 0.568 770 K N -0.853 119.544 120.400 -0.005 0.000 2.439 770 K HA -0.000 4.362 4.320 0.070 0.000 0.197 770 K C 0.572 177.171 176.600 -0.002 0.000 1.041 770 K CA 0.944 57.231 56.287 -0.000 0.000 0.970 770 K CB -0.102 32.400 32.500 0.004 0.000 0.773 770 K HN 0.443 nan 8.250 nan 0.000 0.479 771 K N 0.036 120.433 120.400 -0.006 0.000 2.404 771 K HA 0.108 4.470 4.320 0.070 0.000 0.194 771 K C 0.643 177.238 176.600 -0.008 0.000 1.023 771 K CA 0.434 56.717 56.287 -0.006 0.000 1.094 771 K CB 0.652 33.148 32.500 -0.008 0.000 0.841 771 K HN 0.451 nan 8.250 nan 0.000 0.523 772 G N 1.866 110.661 108.800 -0.009 0.000 2.157 772 G HA2 -0.257 3.745 3.960 0.070 0.000 0.239 772 G HA3 -0.257 3.745 3.960 0.070 0.000 0.239 772 G C -0.441 174.451 174.900 -0.013 0.000 0.982 772 G CA -0.178 44.917 45.100 -0.009 0.000 0.650 772 G HN 0.361 nan 8.290 nan 0.000 0.527 773 E N -0.131 120.058 120.200 -0.020 0.000 2.266 773 E HA 0.536 4.928 4.350 0.070 0.000 0.277 773 E C 0.497 177.075 176.600 -0.036 0.000 1.018 773 E CA -0.853 55.531 56.400 -0.026 0.000 0.840 773 E CB 2.292 31.974 29.700 -0.031 0.000 1.082 773 E HN 0.076 nan 8.360 nan 0.000 0.395 774 V N 3.254 123.145 119.914 -0.037 0.000 2.740 774 V HA -0.032 4.130 4.120 0.070 0.000 0.303 774 V C 0.554 176.600 176.094 -0.080 0.000 1.054 774 V CA 0.190 62.463 62.300 -0.045 0.000 1.106 774 V CB 0.613 32.414 31.823 -0.037 0.000 0.957 774 V HN 0.581 nan 8.190 nan 0.000 0.486 775 K N 2.024 122.365 120.400 -0.097 0.000 2.219 775 K HA 0.238 4.600 4.320 0.070 0.000 0.258 775 K C 0.827 177.313 176.600 -0.190 0.000 1.008 775 K CA 0.444 56.619 56.287 -0.188 0.000 0.928 775 K CB 0.668 33.073 32.500 -0.160 0.000 0.983 775 K HN 0.899 nan 8.250 nan 0.000 0.484 776 T N -2.156 112.221 114.554 -0.296 0.000 3.091 776 T HA 0.147 4.539 4.350 0.070 0.000 0.277 776 T C -0.382 174.276 174.700 -0.070 0.000 0.996 776 T CA -0.358 61.644 62.100 -0.163 0.000 0.897 776 T CB -0.166 68.637 68.868 -0.109 0.000 1.109 776 T HN 0.576 nan 8.240 nan 0.000 0.534 777 Y N -1.758 118.525 120.300 -0.029 0.000 2.670 777 Y HA 0.861 5.453 4.550 0.070 0.000 0.334 777 Y C 0.448 176.324 175.900 -0.040 0.000 1.185 777 Y CA -1.946 56.129 58.100 -0.043 0.000 1.053 777 Y CB 0.739 39.186 38.460 -0.022 0.000 1.298 777 Y HN 0.040 nan 8.280 nan 0.000 0.459 778 G N -0.175 108.776 108.800 0.250 0.000 3.137 778 G HA2 0.447 4.449 3.960 0.070 0.000 0.163 778 G HA3 0.447 4.449 3.960 0.070 0.000 0.163 778 G C 0.823 175.912 174.900 0.314 0.000 1.602 778 G CA -0.552 44.645 45.100 0.162 0.000 1.067 778 G HN 2.034 nan 8.290 nan 0.000 0.568 779 G N -1.201 107.751 108.800 0.253 0.000 2.175 779 G HA2 -0.201 3.801 3.960 0.070 0.000 0.244 779 G HA3 -0.201 3.801 3.960 0.070 0.000 0.244 779 G C 0.069 175.092 174.900 0.205 0.000 0.982 779 G CA 0.470 45.687 45.100 0.194 0.000 0.641 779 G HN 0.612 nan 8.290 nan 0.000 0.527 780 D N 0.356 120.920 120.400 0.273 0.000 2.313 780 D HA 0.331 5.013 4.640 0.070 0.000 0.247 780 D C 0.596 176.949 176.300 0.087 0.000 1.094 780 D CA -0.146 53.934 54.000 0.133 0.000 0.925 780 D CB 1.060 41.874 40.800 0.024 0.000 1.188 780 D HN 0.275 nan 8.370 nan 0.000 0.430 781 K N 1.594 122.020 120.400 0.043 0.000 2.336 781 K HA 0.064 4.426 4.320 0.070 0.000 0.290 781 K C -1.016 175.600 176.600 0.026 0.000 1.067 781 K CA -0.185 56.126 56.287 0.041 0.000 0.962 781 K CB 0.000 32.508 32.500 0.014 0.000 1.008 781 K HN 0.201 nan 8.250 nan 0.000 0.467 782 F N 4.475 124.342 119.950 -0.138 0.000 2.361 782 F HA 0.288 4.857 4.527 0.070 0.000 0.364 782 F C -0.744 175.007 175.800 -0.083 0.000 1.117 782 F CA -0.898 56.978 58.000 -0.207 0.000 1.071 782 F CB 1.062 39.891 39.000 -0.285 0.000 1.188 782 F HN 0.540 nan 8.300 nan 0.000 0.464 783 E N 5.700 125.605 120.200 -0.493 0.000 2.176 783 E HA 0.581 4.973 4.350 0.070 0.000 0.267 783 E C -1.844 174.424 176.600 -0.553 0.000 0.893 783 E CA -0.750 55.388 56.400 -0.438 0.000 0.761 783 E CB 1.840 31.395 29.700 -0.242 0.000 1.133 783 E HN 0.501 nan 8.360 nan 0.000 0.409 784 V N 3.622 123.258 119.914 -0.464 0.000 2.448 784 V HA 0.382 4.544 4.120 0.070 0.000 0.295 784 V C -0.558 175.432 176.094 -0.174 0.000 1.025 784 V CA -0.653 61.467 62.300 -0.300 0.000 0.859 784 V CB 1.525 33.191 31.823 -0.262 0.000 0.988 784 V HN 0.713 nan 8.190 nan 0.000 0.431 785 S N 5.288 120.914 115.700 -0.122 0.000 2.789 785 S HA 0.645 5.157 4.470 0.070 0.000 0.286 785 S C -0.881 173.670 174.600 -0.082 0.000 1.153 785 S CA -0.595 57.550 58.200 -0.092 0.000 1.084 785 S CB 0.817 63.972 63.200 -0.074 0.000 1.036 785 S HN 0.504 nan 8.310 nan 0.000 0.484 786 I N 3.592 124.099 120.570 -0.104 0.000 2.312 786 I HA 0.256 4.468 4.170 0.070 0.000 0.291 786 I C 0.005 176.064 176.117 -0.097 0.000 1.031 786 I CA -0.162 61.076 61.300 -0.104 0.000 1.293 786 I CB 1.127 39.032 38.000 -0.160 0.000 1.403 786 I HN 0.562 nan 8.210 nan 0.000 0.484 787 T N 5.095 119.601 114.554 -0.079 0.000 2.771 787 T HA 0.719 5.111 4.350 0.070 0.000 0.281 787 T C 0.250 174.836 174.700 -0.190 0.000 0.982 787 T CA -0.606 61.404 62.100 -0.149 0.000 0.978 787 T CB 1.628 70.430 68.868 -0.110 0.000 0.930 787 T HN 0.950 nan 8.240 nan 0.000 0.447 788 G N 3.371 111.944 108.800 -0.378 0.000 2.328 788 G HA2 0.455 4.457 3.960 0.070 0.000 0.295 788 G HA3 0.455 4.457 3.960 0.070 0.000 0.295 788 G C -3.210 171.311 174.900 -0.631 0.000 1.413 788 G CA -0.982 43.674 45.100 -0.740 0.000 0.817 788 G HN 0.308 nan 8.290 nan 0.000 0.546 789 P HA 0.417 nan 4.420 nan 0.000 0.212 789 P C 0.269 177.663 177.300 0.156 0.000 1.816 789 P CA 0.098 63.115 63.100 -0.138 0.000 0.944 789 P CB 0.315 31.928 31.700 -0.146 0.000 1.896 790 A N 1.432 124.443 122.820 0.318 0.000 2.451 790 A HA 0.105 4.467 4.320 0.070 0.000 0.266 790 A C 1.412 179.263 177.584 0.446 0.000 1.119 790 A CA -0.161 52.152 52.037 0.460 0.000 0.786 790 A CB 0.052 19.270 19.000 0.362 0.000 1.061 790 A HN 0.262 nan 8.150 nan 0.000 0.503 791 E N 1.740 122.120 120.200 0.299 0.000 2.047 791 E HA -0.111 4.281 4.350 0.070 0.000 0.191 791 E C 0.032 176.746 176.600 0.190 0.000 0.987 791 E CA 1.165 57.689 56.400 0.207 0.000 0.799 791 E CB 0.148 29.938 29.700 0.150 0.000 0.752 791 E HN 0.856 nan 8.360 nan 0.000 0.449 792 E N -0.036 120.278 120.200 0.191 0.000 2.317 792 E HA 0.596 4.988 4.350 0.070 0.000 0.270 792 E C -1.154 175.550 176.600 0.173 0.000 0.885 792 E CA -0.460 56.036 56.400 0.161 0.000 0.760 792 E CB 2.959 32.726 29.700 0.111 0.000 1.227 792 E HN -0.018 nan 8.360 nan 0.000 0.434 793 I N 1.358 122.029 120.570 0.168 0.000 2.722 793 I HA 0.368 4.580 4.170 0.070 0.000 0.292 793 I C -1.598 174.597 176.117 0.130 0.000 1.267 793 I CA -0.239 61.151 61.300 0.151 0.000 1.036 793 I CB 2.040 40.140 38.000 0.168 0.000 1.281 793 I HN 0.651 nan 8.210 nan 0.000 0.423 794 T N 5.265 119.892 114.554 0.121 0.000 2.861 794 T HA 0.764 5.156 4.350 0.070 0.000 0.287 794 T C -1.287 173.490 174.700 0.128 0.000 1.003 794 T CA -0.664 61.500 62.100 0.107 0.000 0.977 794 T CB 1.763 70.682 68.868 0.085 0.000 0.996 794 T HN 0.583 nan 8.240 nan 0.000 0.448 795 L N 1.803 123.087 121.223 0.101 0.000 2.493 795 L HA 0.683 5.065 4.340 0.070 0.000 0.265 795 L C -2.007 174.905 176.870 0.070 0.000 0.954 795 L CA -0.374 54.523 54.840 0.096 0.000 0.844 795 L CB 2.247 44.328 42.059 0.037 0.000 1.302 795 L HN 0.785 nan 8.230 nan 0.000 0.405 796 D N 4.561 125.007 120.400 0.077 0.000 2.502 796 D HA 0.660 5.342 4.640 0.070 0.000 0.249 796 D C -0.877 175.483 176.300 0.100 0.000 1.092 796 D CA -0.164 53.882 54.000 0.076 0.000 0.839 796 D CB 2.345 43.189 40.800 0.073 0.000 1.264 796 D HN 0.756 nan 8.370 nan 0.000 0.511 797 A N 3.321 126.215 122.820 0.124 0.000 2.249 797 A HA 0.642 5.004 4.320 0.070 0.000 0.314 797 A C -0.260 177.525 177.584 0.334 0.000 1.290 797 A CA -0.496 51.698 52.037 0.261 0.000 0.893 797 A CB 0.242 19.310 19.000 0.112 0.000 1.165 797 A HN 0.548 nan 8.150 nan 0.000 0.530 798 I N 2.117 122.907 120.570 0.366 0.000 2.436 798 I HA 0.247 4.459 4.170 0.070 0.000 0.289 798 I C -0.867 175.315 176.117 0.108 0.000 1.010 798 I CA -0.654 60.759 61.300 0.188 0.000 1.098 798 I CB 2.176 40.228 38.000 0.087 0.000 1.266 798 I HN 0.595 nan 8.210 nan 0.000 0.434 799 D N 5.408 125.854 120.400 0.077 0.000 2.313 799 D HA 0.154 4.836 4.640 0.070 0.000 0.239 799 D C 0.497 176.659 176.300 -0.230 0.000 1.142 799 D CA -0.113 53.801 54.000 -0.143 0.000 0.847 799 D CB 0.852 41.678 40.800 0.042 0.000 1.082 799 D HN 0.344 nan 8.370 nan 0.000 0.480 800 N N 2.911 121.386 118.700 -0.374 0.000 2.515 800 N HA -0.075 4.707 4.740 0.070 0.000 0.185 800 N C 0.171 175.567 175.510 -0.190 0.000 1.109 800 N CA 0.249 53.162 53.050 -0.229 0.000 0.903 800 N CB 0.052 38.411 38.487 -0.213 0.000 0.969 800 N HN 0.592 nan 8.380 nan 0.000 0.450 801 Q N -0.378 119.287 119.800 -0.225 0.000 2.493 801 Q HA -0.162 4.220 4.340 0.070 0.000 0.260 801 Q C -0.855 175.100 176.000 -0.076 0.000 0.905 801 Q CA 1.156 56.887 55.803 -0.120 0.000 1.140 801 Q CB -1.470 27.231 28.738 -0.062 0.000 1.435 801 Q HN 0.543 nan 8.270 nan 0.000 0.581 802 D N -2.029 118.291 120.400 -0.133 0.000 2.582 802 D HA 0.294 4.976 4.640 0.070 0.000 0.246 802 D C 1.045 177.282 176.300 -0.106 0.000 1.334 802 D CA 0.506 54.457 54.000 -0.081 0.000 0.805 802 D CB 0.328 41.082 40.800 -0.076 0.000 1.087 802 D HN 0.316 nan 8.370 nan 0.000 0.499 803 G N 0.314 109.020 108.800 -0.157 0.000 2.176 803 G HA2 -0.216 3.786 3.960 0.070 0.000 0.232 803 G HA3 -0.216 3.786 3.960 0.070 0.000 0.232 803 G C 0.375 175.189 174.900 -0.143 0.000 0.986 803 G CA 0.399 45.425 45.100 -0.124 0.000 0.643 803 G HN 0.923 nan 8.290 nan 0.000 0.522 804 T N -1.839 112.542 114.554 -0.287 0.000 2.932 804 T HA 0.779 5.171 4.350 0.070 0.000 0.289 804 T C -0.634 173.703 174.700 -0.605 0.000 1.039 804 T CA -0.860 61.098 62.100 -0.237 0.000 1.024 804 T CB 2.549 71.344 68.868 -0.122 0.000 1.090 804 T HN 0.453 nan 8.240 nan 0.000 0.496 805 Y N -0.401 119.716 120.300 -0.306 0.000 2.536 805 Y HA 0.666 5.258 4.550 0.069 0.000 0.347 805 Y C 0.454 176.148 175.900 -0.343 0.000 1.000 805 Y CA -0.839 56.916 58.100 -0.574 0.000 1.051 805 Y CB 2.907 40.456 38.460 -1.518 0.000 1.259 805 Y HN 0.779 nan 8.280 nan 0.000 0.468 806 T N 1.756 116.267 114.554 -0.072 0.000 2.881 806 T HA 0.727 5.119 4.350 0.070 0.000 0.290 806 T C -1.102 173.696 174.700 0.163 0.000 1.000 806 T CA -0.746 61.390 62.100 0.060 0.000 0.978 806 T CB 1.209 70.083 68.868 0.011 0.000 0.997 806 T HN 0.716 nan 8.240 nan 0.000 0.443 807 A N 2.266 125.076 122.820 -0.017 0.000 2.288 807 A HA 0.853 5.215 4.320 0.070 0.000 0.320 807 A C -0.148 177.367 177.584 -0.114 0.000 1.217 807 A CA -0.729 51.209 52.037 -0.164 0.000 0.840 807 A CB 0.507 19.042 19.000 -0.776 0.000 1.179 807 A HN 1.034 nan 8.150 nan 0.000 0.504 808 A N 2.593 125.443 122.820 0.049 0.000 2.319 808 A HA 0.799 5.161 4.320 0.070 0.000 0.310 808 A C -0.901 176.796 177.584 0.188 0.000 1.152 808 A CA -0.496 51.582 52.037 0.068 0.000 0.783 808 A CB 0.499 19.515 19.000 0.026 0.000 1.184 808 A HN 1.633 nan 8.150 nan 0.000 0.474 809 Y N -0.605 119.698 120.300 0.005 0.000 2.571 809 Y HA 0.825 5.414 4.550 0.064 0.000 0.341 809 Y C -0.420 175.537 175.900 0.095 0.000 1.076 809 Y CA -1.471 56.651 58.100 0.036 0.000 1.029 809 Y CB 1.088 39.555 38.460 0.013 0.000 1.308 809 Y HN 0.385 nan 8.280 nan 0.000 0.461 810 S N 2.663 118.468 115.700 0.174 0.000 2.521 810 S HA 0.814 5.326 4.470 0.070 0.000 0.295 810 S C -1.160 173.528 174.600 0.147 0.000 1.098 810 S CA -0.799 57.470 58.200 0.115 0.000 0.999 810 S CB 1.407 64.642 63.200 0.058 0.000 1.034 810 S HN 0.634 nan 8.310 nan 0.000 0.483 811 L N 2.207 123.507 121.223 0.128 0.000 2.408 811 L HA 0.739 5.121 4.340 0.070 0.000 0.268 811 L C -1.244 175.671 176.870 0.075 0.000 0.986 811 L CA -0.907 53.958 54.840 0.043 0.000 0.820 811 L CB 2.067 44.019 42.059 -0.179 0.000 1.303 811 L HN 0.357 nan 8.230 nan 0.000 0.411 812 V N 1.668 121.639 119.914 0.095 0.000 2.525 812 V HA 0.969 5.131 4.120 0.070 0.000 0.299 812 V C 0.104 176.301 176.094 0.172 0.000 1.034 812 V CA -0.182 62.191 62.300 0.121 0.000 0.863 812 V CB 1.554 33.441 31.823 0.107 0.000 0.999 812 V HN 1.000 nan 8.190 nan 0.000 0.423 813 G N 4.205 113.118 108.800 0.187 0.000 2.361 813 G HA2 0.110 4.112 3.960 0.070 0.000 0.305 813 G HA3 0.110 4.112 3.960 0.070 0.000 0.305 813 G C -1.883 173.163 174.900 0.244 0.000 1.367 813 G CA -0.854 44.385 45.100 0.231 0.000 0.951 813 G HN 0.477 nan 8.290 nan 0.000 0.615 814 N N 0.286 119.104 118.700 0.197 0.000 2.372 814 N HA 0.773 5.555 4.740 0.070 0.000 0.285 814 N C 0.276 175.854 175.510 0.114 0.000 1.008 814 N CA 0.617 53.765 53.050 0.162 0.000 0.880 814 N CB 1.855 40.401 38.487 0.099 0.000 1.239 814 N HN 1.594 nan 8.380 nan 0.000 0.484 815 G N 0.987 109.852 108.800 0.108 0.000 2.343 815 G HA2 0.117 4.119 3.960 0.070 0.000 0.289 815 G HA3 0.117 4.119 3.960 0.070 0.000 0.289 815 G C -1.544 173.283 174.900 -0.123 0.000 1.295 815 G CA -0.906 44.144 45.100 -0.084 0.000 0.869 815 G HN 0.400 nan 8.290 nan 0.000 0.522 816 R N -0.447 119.870 120.500 -0.305 0.000 2.294 816 R HA 0.627 5.009 4.340 0.070 0.000 0.319 816 R C -1.190 174.829 176.300 -0.469 0.000 0.984 816 R CA -0.270 55.686 56.100 -0.241 0.000 0.861 816 R CB 1.004 31.197 30.300 -0.178 0.000 1.104 816 R HN 0.289 nan 8.270 nan 0.000 0.451 817 F N 0.037 119.898 119.950 -0.148 0.000 2.546 817 F HA 0.399 4.958 4.527 0.053 0.000 0.320 817 F C 0.398 176.084 175.800 -0.189 0.000 1.076 817 F CA -0.682 57.216 58.000 -0.170 0.000 0.928 817 F CB 2.368 41.263 39.000 -0.175 0.000 1.189 817 F HN 0.278 nan 8.300 nan 0.000 0.465 818 S N 0.950 116.652 115.700 0.003 0.000 2.672 818 S HA 0.553 5.065 4.470 0.070 0.000 0.291 818 S C -1.154 173.428 174.600 -0.031 0.000 1.145 818 S CA -0.412 57.756 58.200 -0.053 0.000 1.013 818 S CB 0.966 64.124 63.200 -0.071 0.000 1.017 818 S HN 0.588 nan 8.310 nan 0.000 0.487 819 T N 4.193 118.735 114.554 -0.020 0.000 2.874 819 T HA 0.509 4.901 4.350 0.070 0.000 0.321 819 T C 0.487 175.206 174.700 0.031 0.000 1.075 819 T CA -0.474 61.625 62.100 -0.002 0.000 0.966 819 T CB 0.890 69.772 68.868 0.023 0.000 1.001 819 T HN 0.755 nan 8.240 nan 0.000 0.476 820 G N 1.985 110.806 108.800 0.036 0.000 2.380 820 G HA2 0.492 4.494 3.960 0.070 0.000 0.262 820 G HA3 0.492 4.494 3.960 0.070 0.000 0.262 820 G C -0.544 174.351 174.900 -0.008 0.000 1.243 820 G CA -0.275 44.888 45.100 0.105 0.000 0.865 820 G HN 0.616 nan 8.290 nan 0.000 0.513 821 V N 3.462 123.370 119.914 -0.010 0.000 2.443 821 V HA 0.422 4.584 4.120 0.070 0.000 0.293 821 V C -0.085 175.936 176.094 -0.122 0.000 1.021 821 V CA -0.758 61.498 62.300 -0.074 0.000 0.848 821 V CB 1.339 33.165 31.823 0.005 0.000 0.998 821 V HN 0.775 nan 8.190 nan 0.000 0.424 822 K N 4.872 125.146 120.400 -0.210 0.000 2.328 822 K HA 0.822 5.184 4.320 0.070 0.000 0.246 822 K C -1.446 175.101 176.600 -0.089 0.000 0.955 822 K CA -0.794 55.378 56.287 -0.193 0.000 0.817 822 K CB 2.880 35.209 32.500 -0.285 0.000 1.208 822 K HN 0.431 nan 8.250 nan 0.000 0.432 823 L N 2.629 123.818 121.223 -0.057 0.000 2.376 823 L HA 0.326 4.708 4.340 0.070 0.000 0.275 823 L C -0.557 176.282 176.870 -0.051 0.000 0.987 823 L CA -0.785 54.024 54.840 -0.052 0.000 0.828 823 L CB 1.475 43.495 42.059 -0.065 0.000 1.249 823 L HN 0.674 nan 8.230 nan 0.000 0.409 824 N N 3.342 122.015 118.700 -0.045 0.000 2.705 824 N HA -0.217 4.565 4.740 0.070 0.000 0.255 824 N C 0.962 176.449 175.510 -0.037 0.000 1.008 824 N CA 1.269 54.303 53.050 -0.028 0.000 0.742 824 N CB -0.711 37.771 38.487 -0.009 0.000 0.906 824 N HN 1.132 nan 8.380 nan 0.000 0.541 825 G N -1.458 107.305 108.800 -0.062 0.000 2.184 825 G HA2 -0.351 3.651 3.960 0.070 0.000 0.264 825 G HA3 -0.351 3.651 3.960 0.070 0.000 0.264 825 G C -0.019 174.830 174.900 -0.085 0.000 0.975 825 G CA 0.947 46.003 45.100 -0.073 0.000 0.642 825 G HN 0.555 nan 8.290 nan 0.000 0.536 826 K N 0.343 120.695 120.400 -0.081 0.000 2.316 826 K HA 0.457 4.819 4.320 0.070 0.000 0.251 826 K C -0.140 176.414 176.600 -0.078 0.000 0.934 826 K CA -1.039 55.217 56.287 -0.052 0.000 0.802 826 K CB 1.247 33.745 32.500 -0.004 0.000 1.171 826 K HN 0.268 nan 8.250 nan 0.000 0.426 827 H N 2.699 121.756 119.070 -0.021 0.000 2.897 827 H HA 0.032 4.629 4.556 0.069 0.000 0.347 827 H C 0.576 175.894 175.328 -0.018 0.000 1.068 827 H CA 0.379 56.412 56.048 -0.024 0.000 1.426 827 H CB 0.521 30.267 29.762 -0.027 0.000 1.410 827 H HN 0.553 nan 8.280 nan 0.000 0.597 828 I N -0.207 120.421 120.570 0.097 0.000 3.021 828 I HA 0.188 4.400 4.170 0.070 0.000 0.303 828 I C 0.623 176.768 176.117 0.048 0.000 1.044 828 I CA -0.949 60.385 61.300 0.055 0.000 1.266 828 I CB 0.657 38.681 38.000 0.040 0.000 1.447 828 I HN 0.377 nan 8.210 nan 0.000 0.593 829 E N 2.685 122.897 120.200 0.020 0.000 2.465 829 E HA 0.291 4.683 4.350 0.070 0.000 0.260 829 E C 0.830 177.423 176.600 -0.012 0.000 0.980 829 E CA 1.218 57.620 56.400 0.004 0.000 0.927 829 E CB 0.179 29.877 29.700 -0.003 0.000 0.934 829 E HN 0.952 nan 8.360 nan 0.000 0.459 830 G N 3.020 111.812 108.800 -0.014 0.000 2.241 830 G HA2 -0.296 3.706 3.960 0.070 0.000 0.244 830 G HA3 -0.296 3.706 3.960 0.070 0.000 0.244 830 G C 0.382 175.278 174.900 -0.006 0.000 0.998 830 G CA 0.358 45.449 45.100 -0.015 0.000 0.621 830 G HN 0.862 nan 8.290 nan 0.000 0.519 831 S N 2.340 118.040 115.700 0.000 0.000 2.562 831 S HA 0.662 5.174 4.470 0.070 0.000 0.275 831 S C -1.892 172.665 174.600 -0.071 0.000 1.281 831 S CA -0.639 57.580 58.200 0.031 0.000 1.045 831 S CB 1.357 64.647 63.200 0.149 0.000 0.962 831 S HN 0.331 nan 8.310 nan 0.000 0.503 832 P HA 0.242 nan 4.420 nan 0.000 0.278 832 P C -1.086 176.242 177.300 0.046 0.000 1.238 832 P CA -0.490 62.617 63.100 0.012 0.000 0.794 832 P CB 0.264 31.955 31.700 -0.014 0.000 0.955 833 F N 3.530 123.405 119.950 -0.125 0.000 2.390 833 F HA 0.290 4.859 4.527 0.070 0.000 0.361 833 F C 0.258 176.005 175.800 -0.089 0.000 1.124 833 F CA -0.706 57.215 58.000 -0.133 0.000 1.149 833 F CB 0.551 39.417 39.000 -0.223 0.000 1.160 833 F HN 0.100 nan 8.300 nan 0.000 0.501 834 K N 5.891 126.024 120.400 -0.444 0.000 2.143 834 K HA 0.463 4.825 4.320 0.070 0.000 0.272 834 K C -0.877 175.353 176.600 -0.616 0.000 1.001 834 K CA -0.785 55.256 56.287 -0.409 0.000 0.915 834 K CB 1.668 34.034 32.500 -0.223 0.000 1.047 834 K HN 0.644 nan 8.250 nan 0.000 0.458 835 Q N 1.114 120.673 119.800 -0.401 0.000 2.289 835 Q HA 0.311 4.693 4.340 0.070 0.000 0.270 835 Q C -1.400 174.525 176.000 -0.125 0.000 1.038 835 Q CA -0.768 54.813 55.803 -0.369 0.000 0.812 835 Q CB 2.823 31.279 28.738 -0.470 0.000 1.300 835 Q HN 0.275 nan 8.270 nan 0.000 0.427 836 V N 3.077 122.926 119.914 -0.108 0.000 2.407 836 V HA 0.340 4.502 4.120 0.070 0.000 0.278 836 V C -0.718 175.385 176.094 0.014 0.000 1.037 836 V CA -0.549 61.748 62.300 -0.005 0.000 0.900 836 V CB 1.267 33.071 31.823 -0.033 0.000 0.983 836 V HN 0.550 nan 8.190 nan 0.000 0.459 837 L N 5.997 127.313 121.223 0.154 0.000 2.296 837 L HA 0.845 5.227 4.340 0.070 0.000 0.286 837 L C 0.756 177.731 176.870 0.176 0.000 1.023 837 L CA 1.437 56.370 54.840 0.155 0.000 0.812 837 L CB 0.821 42.991 42.059 0.185 0.000 1.223 837 L HN 0.913 nan 8.230 nan 0.000 0.421 838 G N 4.332 113.236 108.800 0.174 0.000 2.596 838 G HA2 -0.375 3.627 3.960 0.070 0.000 0.295 838 G HA3 -0.375 3.627 3.960 0.070 0.000 0.295 838 G C -0.180 174.783 174.900 0.105 0.000 1.240 838 G CA 0.401 45.594 45.100 0.155 0.000 0.985 838 G HN 0.976 nan 8.290 nan 0.000 0.555 839 N N 1.433 120.184 118.700 0.085 0.000 2.443 839 N HA 0.569 5.351 4.740 0.070 0.000 0.269 839 N C -1.221 174.313 175.510 0.040 0.000 0.985 839 N CA -2.069 51.013 53.050 0.054 0.000 0.921 839 N CB 1.986 40.501 38.487 0.046 0.000 1.195 839 N HN 0.035 nan 8.380 nan 0.000 0.492 840 P HA -0.076 nan 4.420 nan 0.000 0.217 840 P C 1.107 178.406 177.300 -0.002 0.000 1.151 840 P CA 1.307 64.405 63.100 -0.003 0.000 0.849 840 P CB 0.113 31.798 31.700 -0.025 0.000 0.787 841 G N -0.378 108.425 108.800 0.004 0.000 2.509 841 G HA2 -0.199 3.803 3.960 0.070 0.000 0.218 841 G HA3 -0.199 3.803 3.960 0.070 0.000 0.218 841 G C 1.240 176.147 174.900 0.012 0.000 1.124 841 G CA 0.355 45.458 45.100 0.005 0.000 0.776 841 G HN 0.316 nan 8.290 nan 0.000 0.547 842 K N 0.187 120.600 120.400 0.022 0.000 2.410 842 K HA 0.108 4.470 4.320 0.070 0.000 0.200 842 K C 0.734 177.354 176.600 0.034 0.000 1.023 842 K CA -0.309 55.995 56.287 0.029 0.000 1.149 842 K CB 0.340 32.864 32.500 0.039 0.000 0.859 842 K HN 0.195 nan 8.250 nan 0.000 0.514 843 K N 2.381 122.797 120.400 0.026 0.000 2.451 843 K HA -0.038 4.324 4.320 0.070 0.000 0.280 843 K C -0.034 176.584 176.600 0.029 0.000 1.020 843 K CA -0.175 56.129 56.287 0.029 0.000 1.008 843 K CB 0.373 32.876 32.500 0.005 0.000 0.917 843 K HN -0.125 nan 8.250 nan 0.000 0.478 844 N N 5.606 124.330 118.700 0.040 0.000 2.447 844 N HA -0.010 4.772 4.740 0.070 0.000 0.263 844 N C -1.791 173.735 175.510 0.026 0.000 1.226 844 N CA -1.821 51.249 53.050 0.034 0.000 0.906 844 N CB 0.956 39.467 38.487 0.041 0.000 1.060 844 N HN 0.419 nan 8.380 nan 0.000 0.468 845 P HA -0.158 nan 4.420 nan 0.000 0.216 845 P C 0.258 177.566 177.300 0.013 0.000 1.150 845 P CA 1.502 64.609 63.100 0.012 0.000 0.843 845 P CB 0.276 31.981 31.700 0.009 0.000 0.787 846 E N -0.842 119.367 120.200 0.016 0.000 2.418 846 E HA 0.017 4.409 4.350 0.070 0.000 0.197 846 E C 0.207 176.818 176.600 0.019 0.000 1.026 846 E CA 0.190 56.598 56.400 0.013 0.000 0.862 846 E CB -0.016 29.691 29.700 0.011 0.000 0.799 846 E HN 0.071 nan 8.360 nan 0.000 0.518 847 V N 1.761 121.696 119.914 0.035 0.000 2.318 847 V HA 0.337 4.499 4.120 0.070 0.000 0.271 847 V C 0.427 176.562 176.094 0.069 0.000 1.030 847 V CA -0.348 61.989 62.300 0.061 0.000 0.844 847 V CB 0.510 32.387 31.823 0.090 0.000 1.015 847 V HN 0.124 nan 8.190 nan 0.000 0.460 848 K N 2.427 122.876 120.400 0.082 0.000 2.209 848 K HA 0.733 5.095 4.320 0.070 0.000 0.238 848 K C 0.486 177.182 176.600 0.160 0.000 1.028 848 K CA -0.275 56.058 56.287 0.078 0.000 0.935 848 K CB 0.987 nan 32.500 nan 0.000 1.162 848 K HN 0.624 nan 8.250 nan 0.000 0.485 849 S N 0.290 116.032 115.700 0.069 0.000 2.528 849 S HA 0.662 5.174 4.470 0.070 0.000 0.277 849 S C -0.406 174.276 174.600 0.136 0.000 1.297 849 S CA -0.423 57.778 58.200 0.002 0.000 1.052 849 S CB -0.996 62.139 63.200 -0.109 0.000 0.917 849 S HN 0.867 nan 8.310 nan 0.000 0.492 850 F N 1.068 120.998 119.950 -0.033 0.000 2.664 850 F HA 0.733 5.292 4.527 0.053 0.000 0.317 850 F C -0.553 175.250 175.800 0.006 0.000 1.108 850 F CA -1.056 56.938 58.000 -0.009 0.000 0.957 850 F CB 0.883 39.886 39.000 0.005 0.000 1.365 850 F HN 0.267 nan 8.300 nan 0.000 0.475 851 T N 0.580 115.179 114.554 0.074 0.000 2.824 851 T HA 0.581 4.973 4.350 0.070 0.000 0.280 851 T C -0.796 173.951 174.700 0.079 0.000 0.995 851 T CA -0.486 61.602 62.100 -0.019 0.000 1.009 851 T CB 1.387 70.260 68.868 0.009 0.000 0.955 851 T HN 0.702 nan 8.240 nan 0.000 0.452 852 T N 3.228 117.784 114.554 0.003 0.000 2.833 852 T HA 0.493 4.885 4.350 0.070 0.000 0.297 852 T C -0.243 174.457 174.700 -0.000 0.000 1.015 852 T CA -0.549 61.586 62.100 0.058 0.000 0.963 852 T CB 0.985 69.896 68.868 0.071 0.000 0.955 852 T HN 0.508 nan 8.240 nan 0.000 0.449 853 T N 5.060 119.618 114.554 0.006 0.000 2.807 853 T HA 0.610 5.002 4.350 0.070 0.000 0.279 853 T C -0.245 174.438 174.700 -0.028 0.000 0.993 853 T CA -0.999 61.082 62.100 -0.031 0.000 0.970 853 T CB 0.994 69.843 68.868 -0.032 0.000 0.950 853 T HN 0.215 nan 8.240 nan 0.000 0.441 854 R N 1.762 122.227 120.500 -0.059 0.000 2.686 854 R HA 0.744 5.126 4.340 0.070 0.000 0.283 854 R C -0.866 175.388 176.300 -0.076 0.000 0.978 854 R CA -0.717 55.359 56.100 -0.040 0.000 0.897 854 R CB 2.124 32.414 30.300 -0.017 0.000 1.192 854 R HN 0.608 nan 8.270 nan 0.000 0.457 855 T N 0.476 115.014 114.554 -0.027 0.000 2.912 855 T HA 0.656 5.048 4.350 0.070 0.000 0.299 855 T C -0.894 173.850 174.700 0.074 0.000 1.052 855 T CA -0.637 61.452 62.100 -0.019 0.000 0.996 855 T CB 2.241 71.097 68.868 -0.021 0.000 1.070 855 T HN 0.620 nan 8.240 nan 0.000 0.465 856 A N 3.545 126.466 122.820 0.168 0.000 2.317 856 A HA 0.801 5.163 4.320 0.070 0.000 0.327 856 A C 0.313 178.006 177.584 0.181 0.000 1.178 856 A CA -0.563 51.609 52.037 0.225 0.000 0.817 856 A CB 0.129 19.358 19.000 0.383 0.000 1.189 856 A HN 0.933 nan 8.150 nan 0.000 0.489 857 N N 0.000 118.783 118.700 0.138 0.000 1.763 857 N HA 0.000 4.782 4.740 0.070 0.000 0.220 857 N CA 0.000 53.113 53.050 0.105 0.000 0.885 857 N CB 0.000 38.563 38.487 0.127 0.000 1.341 857 N HN 0.000 nan 8.380 nan 0.000 0.667