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 1rr9_1_E DATA FIRST_RESID 594 DATA SEQUENCE RVGQVTGLAW TEVGGDLLTI ETAcVPGKGK LTYTGSLGEV MQESIQAALT DATA SEQUENCE VVRARAEKLG INPDFYEKRD IHVHVPEGAT PKDGPAAGIA MCTALVScLT DATA SEQUENCE GNPVRADVAM TGEITLRGQV LPIGGLKEKL LAAHRGGIKT VLIPFENKRD DATA SEQUENCE LEEIPDNVIA DLDIHPVKRI EEVLTLALQN EPSGMQVVTA K 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 594 R HA 0.000 nan 4.340 nan 0.000 0.208 594 R C 0.000 176.306 176.300 0.009 0.000 0.893 594 R CA 0.000 56.104 56.100 0.006 0.000 0.921 594 R CB 0.000 30.303 30.300 0.006 0.000 0.687 595 V N 1.639 121.560 119.914 0.012 0.000 2.715 595 V HA 0.263 4.383 4.120 -0.000 0.000 0.299 595 V C 1.587 177.693 176.094 0.020 0.000 1.054 595 V CA 1.598 63.908 62.300 0.017 0.000 1.077 595 V CB 1.085 32.920 31.823 0.020 0.000 0.972 595 V HN 1.019 nan 8.190 nan 0.000 0.484 596 G N 3.583 112.398 108.800 0.025 0.000 2.196 596 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.268 596 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.268 596 G C 0.219 175.132 174.900 0.023 0.000 0.975 596 G CA 0.667 45.785 45.100 0.029 0.000 0.648 596 G HN 0.818 nan 8.290 nan 0.000 0.538 597 Q N 0.152 119.962 119.800 0.017 0.000 2.307 597 Q HA 0.658 4.998 4.340 -0.000 0.000 0.262 597 Q C -0.525 175.482 176.000 0.012 0.000 0.961 597 Q CA -0.598 55.213 55.803 0.013 0.000 0.882 597 Q CB 1.903 30.647 28.738 0.009 0.000 1.264 597 Q HN 0.451 nan 8.270 nan 0.000 0.446 598 V N 2.896 122.817 119.914 0.012 0.000 2.841 598 V HA 0.532 4.652 4.120 -0.000 0.000 0.310 598 V C -0.663 175.436 176.094 0.008 0.000 1.090 598 V CA -0.898 61.409 62.300 0.011 0.000 0.930 598 V CB 2.562 34.394 31.823 0.015 0.000 1.014 598 V HN 0.828 nan 8.190 nan 0.000 0.425 599 T N 3.235 117.794 114.554 0.009 0.000 2.781 599 T HA 0.581 4.931 4.350 -0.000 0.000 0.305 599 T C 0.402 175.109 174.700 0.012 0.000 1.001 599 T CA -0.165 61.940 62.100 0.007 0.000 0.950 599 T CB 0.972 69.844 68.868 0.007 0.000 0.955 599 T HN 0.984 nan 8.240 nan 0.000 0.471 600 G N 2.254 111.060 108.800 0.010 0.000 2.461 600 G HA2 0.704 4.663 3.960 -0.000 0.000 0.329 600 G HA3 0.704 4.663 3.960 -0.000 0.000 0.329 600 G C -0.936 173.974 174.900 0.018 0.000 1.170 600 G CA -0.842 44.268 45.100 0.017 0.000 0.935 600 G HN 0.669 nan 8.290 nan 0.000 0.492 601 L N 0.896 122.135 121.223 0.027 0.000 2.319 601 L HA 0.720 5.060 4.340 -0.000 0.000 0.281 601 L C 0.254 177.151 176.870 0.045 0.000 1.005 601 L CA -0.563 54.295 54.840 0.030 0.000 0.828 601 L CB 1.433 43.512 42.059 0.034 0.000 1.227 601 L HN 0.733 nan 8.230 nan 0.000 0.415 602 A N 2.332 125.183 122.820 0.051 0.000 2.568 602 A HA 0.572 4.892 4.320 -0.000 0.000 0.291 602 A C -2.310 175.353 177.584 0.131 0.000 1.159 602 A CA -0.594 51.500 52.037 0.096 0.000 0.679 602 A CB 0.927 19.980 19.000 0.088 0.000 1.285 602 A HN 0.676 nan 8.150 nan 0.000 0.428 603 W N 1.647 122.945 121.300 -0.003 0.000 2.287 603 W HA 0.519 5.179 4.660 -0.001 0.000 0.313 603 W C 0.297 176.814 176.519 -0.003 0.000 1.267 603 W CA 1.189 58.533 57.345 -0.002 0.000 1.201 603 W CB 1.075 30.534 29.460 -0.002 0.000 1.196 603 W HN 0.922 nan 8.180 nan 0.000 0.536 604 T N 1.777 115.872 114.554 -0.765 0.000 2.906 604 T HA 0.212 4.562 4.350 -0.000 0.000 0.295 604 T C 0.523 174.445 174.700 -1.297 0.000 1.061 604 T CA -0.680 60.974 62.100 -0.743 0.000 1.000 604 T CB 1.835 70.487 68.868 -0.361 0.000 1.103 604 T HN 0.491 nan 8.240 nan 0.000 0.486 605 E N 0.860 120.542 120.200 -0.862 0.000 2.114 605 E HA -0.146 4.204 4.350 -0.000 0.000 0.199 605 E C 1.290 177.619 176.600 -0.452 0.000 1.008 605 E CA 1.451 57.491 56.400 -0.600 0.000 0.810 605 E CB -0.577 28.997 29.700 -0.210 0.000 0.739 605 E HN 0.571 nan 8.360 nan 0.000 0.456 606 V N 0.327 120.029 119.914 -0.352 0.000 2.085 606 V HA 0.232 4.351 4.120 -0.000 0.000 0.282 606 V C 0.956 176.887 176.094 -0.271 0.000 1.787 606 V CA 1.037 63.196 62.300 -0.236 0.000 1.715 606 V CB -1.086 30.639 31.823 -0.164 0.000 1.501 606 V HN 0.554 nan 8.190 nan 0.000 0.506 607 G N 2.403 111.001 108.800 -0.337 0.000 5.353 607 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.283 607 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.283 607 G C 1.061 175.687 174.900 -0.457 0.000 1.457 607 G CA -0.007 44.928 45.100 -0.274 0.000 0.951 607 G HN 2.156 nan 8.290 nan 0.000 0.731 608 G N 0.439 109.015 108.800 -0.374 0.000 2.618 608 G HA2 0.515 4.475 3.960 -0.000 0.000 0.234 608 G HA3 0.515 4.475 3.960 -0.000 0.000 0.234 608 G C -0.310 174.523 174.900 -0.112 0.000 2.826 608 G CA 0.747 45.660 45.100 -0.312 0.000 0.836 608 G HN 1.355 nan 8.290 nan 0.000 0.498 609 D N 0.072 120.404 120.400 -0.113 0.000 2.358 609 D HA 0.652 5.292 4.640 -0.000 0.000 0.287 609 D C 1.028 177.308 176.300 -0.033 0.000 1.181 609 D CA -0.546 53.421 54.000 -0.055 0.000 1.103 609 D CB 0.129 40.895 40.800 -0.057 0.000 1.168 609 D HN 0.690 nan 8.370 nan 0.000 0.552 610 L N -1.659 119.549 121.223 -0.025 0.000 2.357 610 L HA 0.536 4.876 4.340 -0.000 0.000 0.273 610 L C -0.765 176.091 176.870 -0.024 0.000 1.080 610 L CA -0.692 54.140 54.840 -0.013 0.000 0.803 610 L CB 0.446 42.503 42.059 -0.004 0.000 1.174 610 L HN 0.306 nan 8.230 nan 0.000 0.443 611 L N 1.708 122.921 121.223 -0.016 0.000 2.334 611 L HA 0.566 4.906 4.340 -0.000 0.000 0.273 611 L C 0.117 176.976 176.870 -0.019 0.000 1.013 611 L CA -0.632 54.194 54.840 -0.023 0.000 0.816 611 L CB 2.159 44.208 42.059 -0.017 0.000 1.278 611 L HN 0.869 nan 8.230 nan 0.000 0.431 612 T N -0.330 114.206 114.554 -0.030 0.000 3.400 612 T HA 0.428 4.777 4.350 -0.000 0.000 0.362 612 T C -0.033 174.650 174.700 -0.028 0.000 1.823 612 T CA -0.612 61.474 62.100 -0.024 0.000 1.374 612 T CB -0.703 68.150 68.868 -0.026 0.000 1.130 612 T HN 0.124 nan 8.240 nan 0.000 0.744 613 I N 2.577 123.138 120.570 -0.015 0.000 2.752 613 I HA 0.120 4.290 4.170 -0.000 0.000 0.289 613 I C 0.763 176.882 176.117 0.004 0.000 1.197 613 I CA 0.654 61.950 61.300 -0.007 0.000 1.432 613 I CB 0.082 38.087 38.000 0.008 0.000 1.359 613 I HN 0.526 nan 8.210 nan 0.000 0.571 614 E N 3.844 124.052 120.200 0.013 0.000 2.266 614 E HA 0.671 5.021 4.350 -0.000 0.000 0.268 614 E C -0.734 175.890 176.600 0.040 0.000 0.879 614 E CA -0.799 55.616 56.400 0.026 0.000 0.762 614 E CB 2.301 32.022 29.700 0.035 0.000 1.199 614 E HN 0.675 nan 8.360 nan 0.000 0.422 615 T N -1.650 112.922 114.554 0.031 0.000 2.896 615 T HA 0.820 5.169 4.350 -0.000 0.000 0.297 615 T C -1.086 173.625 174.700 0.018 0.000 1.108 615 T CA -0.894 61.231 62.100 0.042 0.000 1.004 615 T CB 1.867 70.773 68.868 0.063 0.000 1.159 615 T HN 0.469 nan 8.240 nan 0.000 0.499 616 A N 0.587 123.421 122.820 0.024 0.000 2.427 616 A HA 0.659 4.978 4.320 -0.000 0.000 0.298 616 A C -0.568 177.032 177.584 0.027 0.000 1.036 616 A CA -0.860 51.185 52.037 0.013 0.000 0.701 616 A CB 1.107 20.095 19.000 -0.019 0.000 1.250 616 A HN 1.035 nan 8.150 nan 0.000 0.412 617 c N 3.430 122.043 118.600 0.021 0.000 2.357 617 c HA 0.570 5.140 4.570 -0.000 0.000 0.300 617 c C 0.594 174.677 174.090 -0.012 0.000 1.074 617 c CA -0.642 55.686 56.329 -0.001 0.000 1.566 617 c CB -0.989 41.541 42.510 0.034 0.000 1.791 617 c HN 0.793 nan 8.230 nan 0.000 0.415 618 V N 1.018 120.911 119.914 -0.035 0.000 2.973 618 V HA 0.719 4.839 4.120 -0.000 0.000 0.314 618 V C -2.431 173.614 176.094 -0.082 0.000 1.066 618 V CA -2.419 59.859 62.300 -0.036 0.000 1.021 618 V CB 1.087 32.898 31.823 -0.021 0.000 1.076 618 V HN 0.491 nan 8.190 nan 0.000 0.462 619 P HA 0.403 nan 4.420 nan 0.000 0.271 619 P C -0.004 177.242 177.300 -0.090 0.000 1.233 619 P CA 0.768 63.816 63.100 -0.087 0.000 0.764 619 P CB 0.903 32.579 31.700 -0.040 0.000 0.825 620 G N 3.066 111.790 108.800 -0.126 0.000 2.896 620 G HA2 0.278 4.238 3.960 -0.000 0.000 0.247 620 G HA3 0.278 4.238 3.960 -0.000 0.000 0.247 620 G C -0.058 174.776 174.900 -0.110 0.000 1.187 620 G CA -0.520 44.516 45.100 -0.107 0.000 0.837 620 G HN 0.265 nan 8.290 nan 0.000 0.559 621 K N -0.381 119.959 120.400 -0.100 0.000 2.358 621 K HA 0.382 4.701 4.320 -0.000 0.000 0.200 621 K C 0.999 177.546 176.600 -0.088 0.000 1.030 621 K CA 0.494 56.734 56.287 -0.078 0.000 1.097 621 K CB 1.389 33.857 32.500 -0.053 0.000 0.862 621 K HN 1.195 nan 8.250 nan 0.000 0.534 622 G N 2.416 111.126 108.800 -0.149 0.000 2.145 622 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.176 622 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.176 622 G C -0.509 174.324 174.900 -0.112 0.000 1.013 622 G CA -0.483 44.505 45.100 -0.186 0.000 0.689 622 G HN 0.135 nan 8.290 nan 0.000 0.506 623 K N -0.168 120.166 120.400 -0.110 0.000 2.118 623 K HA 0.685 5.005 4.320 -0.000 0.000 0.264 623 K C -0.155 176.401 176.600 -0.074 0.000 1.000 623 K CA -0.623 55.619 56.287 -0.074 0.000 0.929 623 K CB 1.992 34.443 32.500 -0.082 0.000 1.021 623 K HN 0.154 nan 8.250 nan 0.000 0.463 624 L N 1.995 123.193 121.223 -0.042 0.000 2.325 624 L HA 0.368 4.708 4.340 -0.000 0.000 0.281 624 L C -1.098 175.701 176.870 -0.119 0.000 1.004 624 L CA -0.211 54.625 54.840 -0.006 0.000 0.823 624 L CB 1.813 43.938 42.059 0.110 0.000 1.236 624 L HN 0.653 nan 8.230 nan 0.000 0.415 625 T N 3.742 118.214 114.554 -0.137 0.000 2.876 625 T HA 0.647 4.997 4.350 -0.000 0.000 0.289 625 T C -1.507 173.107 174.700 -0.144 0.000 1.014 625 T CA -0.247 61.637 62.100 -0.360 0.000 0.986 625 T CB 1.316 69.854 68.868 -0.550 0.000 1.021 625 T HN 0.450 nan 8.240 nan 0.000 0.458 626 Y N -0.458 119.814 120.300 -0.045 0.000 2.433 626 Y HA 0.764 5.314 4.550 -0.000 0.000 0.337 626 Y C -0.140 175.827 175.900 0.112 0.000 1.026 626 Y CA -1.239 56.919 58.100 0.096 0.000 1.037 626 Y CB 1.020 39.529 38.460 0.081 0.000 1.245 626 Y HN 0.716 nan 8.280 nan 0.000 0.443 627 T N -1.450 113.346 114.554 0.404 0.000 2.841 627 T HA 0.786 5.136 4.350 -0.000 0.000 0.296 627 T C 0.177 175.047 174.700 0.283 0.000 1.166 627 T CA -0.719 61.589 62.100 0.345 0.000 1.007 627 T CB 1.398 70.507 68.868 0.402 0.000 1.253 627 T HN 1.944 nan 8.240 nan 0.000 0.511 628 G N -0.059 108.852 108.800 0.185 0.000 2.244 628 G HA2 0.216 4.176 3.960 -0.000 0.000 0.163 628 G HA3 0.216 4.176 3.960 -0.000 0.000 0.163 628 G C 0.180 175.103 174.900 0.039 0.000 1.064 628 G CA 0.034 45.144 45.100 0.016 0.000 0.757 628 G HN 1.709 nan 8.290 nan 0.000 0.484 629 S N -1.009 114.739 115.700 0.080 0.000 3.628 629 S HA -0.188 4.282 4.470 -0.000 0.000 0.373 629 S C 0.671 175.318 174.600 0.077 0.000 0.968 629 S CA 1.209 59.451 58.200 0.071 0.000 1.215 629 S CB -1.352 61.877 63.200 0.048 0.000 0.912 629 S HN 0.990 nan 8.310 nan 0.000 0.495 630 L N 0.880 122.161 121.223 0.097 0.000 2.312 630 L HA 0.655 4.995 4.340 -0.000 0.000 0.281 630 L C 1.268 178.195 176.870 0.096 0.000 1.070 630 L CA -0.576 54.321 54.840 0.095 0.000 0.805 630 L CB 0.692 42.812 42.059 0.101 0.000 1.174 630 L HN 0.387 nan 8.230 nan 0.000 0.434 631 G N 0.975 109.829 108.800 0.090 0.000 2.616 631 G HA2 0.151 4.111 3.960 -0.000 0.000 0.268 631 G HA3 0.151 4.111 3.960 -0.000 0.000 0.268 631 G C 0.491 175.420 174.900 0.049 0.000 1.213 631 G CA -0.359 44.786 45.100 0.075 0.000 0.926 631 G HN 0.832 nan 8.290 nan 0.000 0.523 632 E N -0.801 119.421 120.200 0.037 0.000 2.085 632 E HA -0.161 4.188 4.350 -0.000 0.000 0.194 632 E C 2.694 179.291 176.600 -0.004 0.000 0.994 632 E CA 1.044 57.459 56.400 0.024 0.000 0.801 632 E CB -0.098 29.614 29.700 0.021 0.000 0.743 632 E HN 0.239 nan 8.360 nan 0.000 0.453 633 V N 1.352 121.260 119.914 -0.010 0.000 2.295 633 V HA -0.298 3.821 4.120 -0.000 0.000 0.246 633 V C 2.381 178.455 176.094 -0.034 0.000 1.049 633 V CA 1.923 64.209 62.300 -0.023 0.000 1.024 633 V CB -0.380 31.427 31.823 -0.028 0.000 0.648 633 V HN 0.335 nan 8.190 nan 0.000 0.447 634 M N -0.755 118.832 119.600 -0.021 0.000 2.159 634 M HA -0.250 4.230 4.480 -0.000 0.000 0.263 634 M C 2.318 178.549 176.300 -0.116 0.000 1.063 634 M CA 1.801 57.080 55.300 -0.035 0.000 1.110 634 M CB -0.126 32.478 32.600 0.006 0.000 1.374 634 M HN 0.362 nan 8.290 nan 0.000 0.411 635 Q N -0.024 119.689 119.800 -0.146 0.000 2.050 635 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 635 Q C 1.774 177.559 176.000 -0.359 0.000 0.980 635 Q CA 1.970 57.552 55.803 -0.369 0.000 0.840 635 Q CB -0.195 28.439 28.738 -0.175 0.000 0.898 635 Q HN 0.627 nan 8.270 nan 0.000 0.424 636 E N 0.344 120.448 120.200 -0.160 0.000 2.204 636 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 636 E C 2.119 178.660 176.600 -0.099 0.000 0.990 636 E CA 1.195 57.534 56.400 -0.102 0.000 0.821 636 E CB -0.058 29.615 29.700 -0.045 0.000 0.750 636 E HN 0.311 nan 8.360 nan 0.000 0.477 637 S N 0.782 116.421 115.700 -0.100 0.000 2.428 637 S HA -0.085 4.385 4.470 -0.000 0.000 0.230 637 S C 2.014 176.565 174.600 -0.083 0.000 1.014 637 S CA 0.469 58.628 58.200 -0.068 0.000 0.957 637 S CB -0.315 62.857 63.200 -0.047 0.000 0.784 637 S HN 0.181 nan 8.310 nan 0.000 0.499 638 I N 1.577 122.052 120.570 -0.158 0.000 2.286 638 I HA -0.163 4.007 4.170 -0.000 0.000 0.245 638 I C 2.949 179.008 176.117 -0.096 0.000 1.104 638 I CA 1.260 62.466 61.300 -0.156 0.000 1.397 638 I CB -0.464 37.339 38.000 -0.328 0.000 1.072 638 I HN 0.379 nan 8.210 nan 0.000 0.417 639 Q N 0.823 120.548 119.800 -0.124 0.000 2.124 639 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 639 Q C 2.468 178.471 176.000 0.004 0.000 0.977 639 Q CA 1.707 57.501 55.803 -0.015 0.000 0.850 639 Q CB -0.277 28.462 28.738 0.002 0.000 0.901 639 Q HN 0.565 nan 8.270 nan 0.000 0.429 640 A N 1.314 124.124 122.820 -0.015 0.000 1.873 640 A HA -0.079 4.241 4.320 -0.000 0.000 0.215 640 A C 2.362 179.949 177.584 0.005 0.000 1.186 640 A CA 1.466 53.501 52.037 -0.004 0.000 0.616 640 A CB -0.843 18.151 19.000 -0.010 0.000 0.823 640 A HN 0.383 nan 8.150 nan 0.000 0.442 641 A N -0.503 122.319 122.820 0.002 0.000 1.948 641 A HA -0.107 4.212 4.320 -0.000 0.000 0.220 641 A C 2.113 179.717 177.584 0.034 0.000 1.177 641 A CA 1.898 53.944 52.037 0.015 0.000 0.636 641 A CB -0.570 18.437 19.000 0.012 0.000 0.815 641 A HN 0.738 nan 8.150 nan 0.000 0.449 642 L N -0.598 120.654 121.223 0.048 0.000 2.156 642 L HA -0.022 4.317 4.340 -0.000 0.000 0.208 642 L C 2.295 179.197 176.870 0.054 0.000 1.095 642 L CA 2.631 57.520 54.840 0.082 0.000 0.770 642 L CB -1.114 41.020 42.059 0.124 0.000 0.914 642 L HN 0.324 nan 8.230 nan 0.000 0.439 643 T N -1.112 113.460 114.554 0.030 0.000 2.821 643 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 643 T C 1.965 176.663 174.700 -0.004 0.000 1.046 643 T CA 1.465 63.567 62.100 0.004 0.000 1.139 643 T CB -0.234 68.637 68.868 0.004 0.000 0.871 643 T HN 0.191 nan 8.240 nan 0.000 0.454 644 V N 1.245 121.164 119.914 0.007 0.000 2.594 644 V HA -0.113 4.007 4.120 -0.000 0.000 0.253 644 V C 2.496 178.595 176.094 0.009 0.000 1.069 644 V CA 1.184 63.488 62.300 0.006 0.000 1.082 644 V CB -0.538 31.291 31.823 0.011 0.000 0.680 644 V HN 0.332 nan 8.190 nan 0.000 0.469 645 V N -0.378 119.548 119.914 0.020 0.000 2.446 645 V HA -0.104 4.016 4.120 -0.000 0.000 0.244 645 V C 2.497 178.593 176.094 0.002 0.000 1.039 645 V CA 1.458 63.777 62.300 0.031 0.000 1.045 645 V CB -0.630 31.235 31.823 0.071 0.000 0.681 645 V HN 0.430 nan 8.190 nan 0.000 0.459 646 R N 0.933 121.410 120.500 -0.039 0.000 2.096 646 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 646 R C 2.087 178.329 176.300 -0.097 0.000 1.127 646 R CA 1.513 57.528 56.100 -0.141 0.000 0.968 646 R CB -0.533 29.628 30.300 -0.232 0.000 0.861 646 R HN 0.487 nan 8.270 nan 0.000 0.440 647 A N 0.888 123.673 122.820 -0.057 0.000 2.252 647 A HA 0.022 4.342 4.320 -0.000 0.000 0.207 647 A C 1.028 178.598 177.584 -0.024 0.000 1.194 647 A CA 0.377 52.390 52.037 -0.040 0.000 0.809 647 A CB 0.020 19.003 19.000 -0.028 0.000 0.814 647 A HN 0.218 nan 8.150 nan 0.000 0.482 648 R N -1.752 118.737 120.500 -0.018 0.000 2.569 648 R HA 0.273 4.613 4.340 -0.000 0.000 0.422 648 R C 1.451 177.751 176.300 0.001 0.000 0.980 648 R CA 0.518 56.614 56.100 -0.006 0.000 1.164 648 R CB 0.205 30.505 30.300 0.000 0.000 1.520 648 R HN 0.305 nan 8.270 nan 0.000 0.567 649 A N 1.537 124.354 122.820 -0.005 0.000 1.978 649 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 649 A C 1.990 179.584 177.584 0.018 0.000 1.170 649 A CA 1.639 53.684 52.037 0.014 0.000 0.636 649 A CB -0.203 18.798 19.000 0.001 0.000 0.810 649 A HN 0.424 nan 8.150 nan 0.000 0.448 650 E N 0.348 120.551 120.200 0.006 0.000 2.031 650 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 650 E C 1.994 178.597 176.600 0.005 0.000 0.994 650 E CA 1.629 58.032 56.400 0.006 0.000 0.800 650 E CB -0.165 29.535 29.700 0.000 0.000 0.752 650 E HN 0.769 nan 8.360 nan 0.000 0.447 651 K N 0.214 120.616 120.400 0.003 0.000 2.418 651 K HA -0.030 4.290 4.320 -0.000 0.000 0.195 651 K C 1.757 178.360 176.600 0.005 0.000 1.035 651 K CA 0.582 56.870 56.287 0.002 0.000 1.003 651 K CB 0.077 32.577 32.500 -0.000 0.000 0.793 651 K HN 0.213 nan 8.250 nan 0.000 0.494 652 L N 0.261 121.491 121.223 0.011 0.000 2.567 652 L HA 0.221 4.561 4.340 -0.000 0.000 0.225 652 L C 1.214 178.094 176.870 0.017 0.000 1.119 652 L CA 0.524 55.375 54.840 0.017 0.000 0.871 652 L CB 0.141 42.218 42.059 0.030 0.000 1.036 652 L HN 0.628 nan 8.230 nan 0.000 0.459 653 G N 0.882 109.689 108.800 0.012 0.000 2.234 653 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.260 653 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.260 653 G C 0.402 175.309 174.900 0.011 0.000 0.987 653 G CA -0.106 44.996 45.100 0.002 0.000 0.625 653 G HN 0.281 nan 8.290 nan 0.000 0.532 654 I N 1.819 122.418 120.570 0.049 0.000 2.581 654 I HA 0.107 4.277 4.170 -0.000 0.000 0.285 654 I C 0.716 176.910 176.117 0.128 0.000 1.129 654 I CA -0.379 60.989 61.300 0.113 0.000 1.397 654 I CB 0.417 38.516 38.000 0.166 0.000 1.399 654 I HN 0.240 nan 8.210 nan 0.000 0.537 655 N N 9.931 128.726 118.700 0.158 0.000 2.497 655 N HA 0.161 4.901 4.740 -0.000 0.000 0.271 655 N C -1.348 174.299 175.510 0.228 0.000 1.142 655 N CA -1.679 51.467 53.050 0.160 0.000 0.965 655 N CB 1.025 39.596 38.487 0.139 0.000 1.077 655 N HN 0.272 nan 8.380 nan 0.000 0.462 656 P HA -0.142 nan 4.420 nan 0.000 0.215 656 P C 0.132 177.531 177.300 0.164 0.000 1.153 656 P CA 1.280 64.445 63.100 0.108 0.000 0.853 656 P CB 0.335 32.058 31.700 0.038 0.000 0.788 657 D N -0.399 120.091 120.400 0.150 0.000 2.087 657 D HA -0.166 4.474 4.640 -0.000 0.000 0.192 657 D C 1.834 178.241 176.300 0.178 0.000 0.993 657 D CA 0.865 54.948 54.000 0.140 0.000 0.828 657 D CB -1.377 39.493 40.800 0.116 0.000 0.968 657 D HN 0.094 nan 8.370 nan 0.000 0.448 658 F N 0.783 120.781 119.950 0.081 0.000 2.087 658 F HA -0.345 4.182 4.527 -0.001 0.000 0.299 658 F C 2.314 178.170 175.800 0.093 0.000 1.100 658 F CA 1.457 59.500 58.000 0.071 0.000 1.226 658 F CB -0.799 38.240 39.000 0.064 0.000 0.983 658 F HN 0.026 nan 8.300 nan 0.000 0.479 659 Y N 1.591 121.849 120.300 -0.069 0.000 2.128 659 Y HA -0.222 4.328 4.550 -0.000 0.000 0.284 659 Y C 2.240 178.035 175.900 -0.175 0.000 1.154 659 Y CA 2.237 60.240 58.100 -0.162 0.000 1.149 659 Y CB -0.691 37.770 38.460 0.001 0.000 0.976 659 Y HN 0.101 nan 8.280 nan 0.000 0.505 660 E N 0.251 120.555 120.200 0.173 0.000 2.515 660 E HA -0.117 4.233 4.350 -0.000 0.000 0.201 660 E C 1.118 177.667 176.600 -0.086 0.000 1.071 660 E CA 0.698 57.145 56.400 0.079 0.000 0.880 660 E CB -0.049 29.724 29.700 0.121 0.000 0.828 660 E HN 0.470 nan 8.360 nan 0.000 0.540 661 K N 0.548 120.833 120.400 -0.192 0.000 2.387 661 K HA 0.140 4.459 4.320 -0.000 0.000 0.203 661 K C 0.220 176.635 176.600 -0.308 0.000 1.030 661 K CA -0.070 56.096 56.287 -0.201 0.000 1.099 661 K CB 1.015 33.427 32.500 -0.146 0.000 0.863 661 K HN -0.081 nan 8.250 nan 0.000 0.529 662 R N 0.921 121.160 120.500 -0.435 0.000 2.637 662 R HA 0.364 4.704 4.340 -0.000 0.000 0.291 662 R C -0.677 175.412 176.300 -0.353 0.000 0.963 662 R CA -0.741 55.099 56.100 -0.433 0.000 0.901 662 R CB 1.129 31.068 30.300 -0.602 0.000 1.160 662 R HN -0.115 nan 8.270 nan 0.000 0.457 663 D N 1.901 122.165 120.400 -0.228 0.000 2.192 663 D HA 0.459 5.098 4.640 -0.000 0.000 0.246 663 D C -0.023 176.202 176.300 -0.124 0.000 1.042 663 D CA -0.316 53.585 54.000 -0.165 0.000 0.847 663 D CB 1.728 42.466 40.800 -0.103 0.000 1.186 663 D HN 0.302 nan 8.370 nan 0.000 0.461 664 I N 2.165 122.678 120.570 -0.095 0.000 2.404 664 I HA 0.180 4.350 4.170 -0.000 0.000 0.293 664 I C -0.511 175.658 176.117 0.086 0.000 0.992 664 I CA -0.719 60.575 61.300 -0.010 0.000 1.149 664 I CB 1.577 39.570 38.000 -0.011 0.000 1.315 664 I HN 0.218 nan 8.210 nan 0.000 0.446 665 H N 6.268 125.342 119.070 0.007 0.000 2.727 665 H HA 0.436 4.992 4.556 -0.001 0.000 0.330 665 H C -1.637 173.740 175.328 0.082 0.000 0.986 665 H CA -0.707 55.361 56.048 0.034 0.000 1.251 665 H CB 1.891 31.654 29.762 0.001 0.000 1.493 665 H HN 0.317 nan 8.280 nan 0.000 0.515 666 V N 7.152 127.370 119.914 0.507 0.000 2.328 666 V HA 0.369 4.488 4.120 -0.000 0.000 0.278 666 V C -1.217 175.104 176.094 0.378 0.000 1.021 666 V CA -0.388 62.099 62.300 0.311 0.000 0.838 666 V CB 0.668 32.634 31.823 0.238 0.000 0.999 666 V HN 0.903 nan 8.190 nan 0.000 0.447 667 H N 4.427 123.529 119.070 0.052 0.000 2.495 667 H HA 0.678 5.234 4.556 -0.000 0.000 0.348 667 H C -1.029 174.317 175.328 0.030 0.000 1.113 667 H CA -0.524 55.544 56.048 0.034 0.000 1.195 667 H CB 2.140 31.803 29.762 -0.165 0.000 1.521 667 H HN 0.481 nan 8.280 nan 0.000 0.509 668 V N 8.188 127.867 119.914 -0.393 0.000 2.257 668 V HA 0.262 4.382 4.120 -0.000 0.000 0.269 668 V C -2.180 173.629 176.094 -0.474 0.000 1.040 668 V CA -1.761 60.357 62.300 -0.303 0.000 0.813 668 V CB 0.457 32.206 31.823 -0.122 0.000 1.065 668 V HN 0.828 nan 8.190 nan 0.000 0.457 669 P HA 0.008 nan 4.420 nan 0.000 0.268 669 P C 0.315 177.533 177.300 -0.136 0.000 1.189 669 P CA 0.746 63.705 63.100 -0.236 0.000 0.771 669 P CB 0.285 31.945 31.700 -0.068 0.000 0.822 670 E N 0.517 120.678 120.200 -0.066 0.000 2.613 670 E HA -0.102 4.248 4.350 -0.000 0.000 0.307 670 E C 1.202 177.778 176.600 -0.040 0.000 0.978 670 E CA 0.788 57.163 56.400 -0.042 0.000 0.929 670 E CB -1.865 27.800 29.700 -0.058 0.000 1.402 670 E HN 0.566 nan 8.360 nan 0.000 0.399 671 G N 0.473 109.268 108.800 -0.008 0.000 2.562 671 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.223 671 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.223 671 G C 1.254 176.177 174.900 0.039 0.000 1.102 671 G CA 1.007 46.131 45.100 0.041 0.000 0.742 671 G HN 0.659 nan 8.290 nan 0.000 0.587 672 A N -0.683 122.150 122.820 0.021 0.000 2.275 672 A HA 0.439 4.759 4.320 -0.000 0.000 0.212 672 A C 1.022 178.606 177.584 -0.000 0.000 1.201 672 A CA 0.406 52.453 52.037 0.017 0.000 0.843 672 A CB 0.200 19.208 19.000 0.014 0.000 0.873 672 A HN 0.158 nan 8.150 nan 0.000 0.492 673 T N 3.206 117.750 114.554 -0.017 0.000 2.733 673 T HA 0.414 4.763 4.350 -0.000 0.000 0.294 673 T C -2.840 171.842 174.700 -0.030 0.000 0.956 673 T CA -1.067 61.010 62.100 -0.040 0.000 0.987 673 T CB 1.134 69.963 68.868 -0.065 0.000 0.920 673 T HN 0.052 nan 8.240 nan 0.000 0.470 674 P HA 0.220 nan 4.420 nan 0.000 0.267 674 P C -0.592 176.717 177.300 0.015 0.000 1.205 674 P CA -0.197 62.921 63.100 0.030 0.000 0.765 674 P CB 0.450 32.188 31.700 0.063 0.000 0.828 675 K N 2.215 122.669 120.400 0.090 0.000 2.501 675 K HA 0.668 4.988 4.320 -0.000 0.000 0.252 675 K C -1.107 175.624 176.600 0.219 0.000 0.934 675 K CA -0.731 55.630 56.287 0.123 0.000 0.797 675 K CB 2.504 35.031 32.500 0.046 0.000 1.270 675 K HN 0.325 nan 8.250 nan 0.000 0.431 676 D N -0.274 120.335 120.400 0.347 0.000 2.692 676 D HA 0.651 5.291 4.640 -0.000 0.000 0.303 676 D C -0.881 175.528 176.300 0.182 0.000 1.278 676 D CA 0.631 54.765 54.000 0.222 0.000 0.852 676 D CB 2.163 43.062 40.800 0.165 0.000 1.375 676 D HN 0.676 nan 8.370 nan 0.000 0.453 677 G N 0.137 108.969 108.800 0.055 0.000 2.619 677 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.686 677 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.686 677 G C -2.426 172.487 174.900 0.022 0.000 1.256 677 G CA -0.147 44.965 45.100 0.021 0.000 0.826 677 G HN 0.396 nan 8.290 nan 0.000 0.619 678 P HA 0.211 nan 4.420 nan 0.000 0.252 678 P C 1.687 178.996 177.300 0.015 0.000 1.218 678 P CA 1.230 64.332 63.100 0.003 0.000 0.807 678 P CB 0.409 32.106 31.700 -0.006 0.000 1.072 679 A N 1.174 124.012 122.820 0.031 0.000 2.139 679 A HA -0.032 4.288 4.320 -0.000 0.000 0.221 679 A C 2.146 179.751 177.584 0.034 0.000 1.159 679 A CA 1.714 53.773 52.037 0.038 0.000 0.662 679 A CB -1.257 17.776 19.000 0.056 0.000 0.796 679 A HN 0.263 nan 8.150 nan 0.000 0.463 680 A N -0.700 122.138 122.820 0.030 0.000 2.302 680 A HA 0.430 4.750 4.320 -0.000 0.000 0.219 680 A C 1.964 179.556 177.584 0.014 0.000 1.243 680 A CA 0.934 52.985 52.037 0.023 0.000 0.856 680 A CB -0.975 18.037 19.000 0.020 0.000 0.893 680 A HN 0.607 nan 8.150 nan 0.000 0.491 681 G N 1.881 110.689 108.800 0.013 0.000 2.553 681 G HA2 -0.338 3.621 3.960 -0.000 0.000 0.218 681 G HA3 -0.338 3.621 3.960 -0.000 0.000 0.218 681 G C 1.490 176.397 174.900 0.013 0.000 1.195 681 G CA 1.573 46.678 45.100 0.008 0.000 0.779 681 G HN 0.840 nan 8.290 nan 0.000 0.577 682 I N -1.018 119.564 120.570 0.019 0.000 2.439 682 I HA 0.174 4.344 4.170 -0.000 0.000 0.251 682 I C 2.858 178.987 176.117 0.021 0.000 1.139 682 I CA 1.270 62.583 61.300 0.021 0.000 1.438 682 I CB -0.488 37.527 38.000 0.024 0.000 1.085 682 I HN 0.172 nan 8.210 nan 0.000 0.427 683 A N 1.881 124.713 122.820 0.021 0.000 1.902 683 A HA -0.111 4.208 4.320 -0.000 0.000 0.217 683 A C 2.394 179.991 177.584 0.022 0.000 1.181 683 A CA 1.700 53.750 52.037 0.020 0.000 0.623 683 A CB -0.519 18.492 19.000 0.019 0.000 0.818 683 A HN 0.393 nan 8.150 nan 0.000 0.443 684 M N -0.835 118.777 119.600 0.020 0.000 2.117 684 M HA -0.157 4.323 4.480 -0.000 0.000 0.262 684 M C 2.481 178.800 176.300 0.032 0.000 1.065 684 M CA 1.361 56.675 55.300 0.023 0.000 1.114 684 M CB -1.834 30.771 32.600 0.009 0.000 1.361 684 M HN 0.652 nan 8.290 nan 0.000 0.408 685 C N 0.515 119.832 119.300 0.027 0.000 2.440 685 C HA -0.108 4.352 4.460 -0.000 0.000 0.278 685 C C 2.811 177.822 174.990 0.035 0.000 1.295 685 C CA 1.532 60.569 59.018 0.033 0.000 1.738 685 C CB -0.955 26.800 27.740 0.025 0.000 1.987 685 C HN 0.555 nan 8.230 nan 0.000 0.492 686 T N 0.662 115.233 114.554 0.029 0.000 2.867 686 T HA -0.029 4.320 4.350 -0.000 0.000 0.268 686 T C 2.046 176.765 174.700 0.032 0.000 1.057 686 T CA 1.473 63.589 62.100 0.026 0.000 1.136 686 T CB -0.383 68.496 68.868 0.019 0.000 0.874 686 T HN 0.673 nan 8.240 nan 0.000 0.466 687 A N 1.068 123.909 122.820 0.035 0.000 1.930 687 A HA 0.097 4.416 4.320 -0.000 0.000 0.217 687 A C 2.236 179.851 177.584 0.053 0.000 1.175 687 A CA 0.992 53.053 52.037 0.040 0.000 0.627 687 A CB -0.659 18.365 19.000 0.039 0.000 0.815 687 A HN 0.456 nan 8.150 nan 0.000 0.443 688 L N -0.723 120.537 121.223 0.062 0.000 2.044 688 L HA -0.121 4.219 4.340 -0.000 0.000 0.205 688 L C 2.521 179.442 176.870 0.086 0.000 1.075 688 L CA 0.891 55.780 54.840 0.081 0.000 0.747 688 L CB -0.619 41.496 42.059 0.093 0.000 0.903 688 L HN 0.214 nan 8.230 nan 0.000 0.435 689 V N -0.693 119.264 119.914 0.072 0.000 2.252 689 V HA -0.355 3.765 4.120 -0.000 0.000 0.249 689 V C 2.751 178.884 176.094 0.065 0.000 1.056 689 V CA 2.179 64.521 62.300 0.069 0.000 1.022 689 V CB -0.653 31.199 31.823 0.048 0.000 0.641 689 V HN 0.522 nan 8.190 nan 0.000 0.445 690 S N -1.263 114.468 115.700 0.051 0.000 2.365 690 S HA -0.312 4.158 4.470 -0.000 0.000 0.225 690 S C 2.120 176.753 174.600 0.055 0.000 1.039 690 S CA 2.198 60.424 58.200 0.043 0.000 1.033 690 S CB -0.772 62.448 63.200 0.033 0.000 0.887 690 S HN 0.683 nan 8.310 nan 0.000 0.447 691 c N 0.840 119.479 118.600 0.065 0.000 2.413 691 c HA 0.055 4.624 4.570 -0.000 0.000 0.276 691 c C 2.428 176.584 174.090 0.110 0.000 1.248 691 c CA 1.045 57.418 56.329 0.074 0.000 1.742 691 c CB -1.609 40.943 42.510 0.070 0.000 2.017 691 c HN 0.702 nan 8.230 nan 0.000 0.481 692 L N 0.459 121.764 121.223 0.138 0.000 2.554 692 L HA 0.050 4.390 4.340 -0.000 0.000 0.226 692 L C 2.216 179.192 176.870 0.178 0.000 1.137 692 L CA 1.566 56.543 54.840 0.228 0.000 0.863 692 L CB -0.233 41.978 42.059 0.254 0.000 0.985 692 L HN 0.607 nan 8.230 nan 0.000 0.451 693 T N -5.540 109.069 114.554 0.092 0.000 3.043 693 T HA 0.237 4.587 4.350 -0.000 0.000 0.272 693 T C 1.369 176.076 174.700 0.012 0.000 0.990 693 T CA 0.325 62.444 62.100 0.031 0.000 0.897 693 T CB 0.732 69.616 68.868 0.027 0.000 1.111 693 T HN 0.240 nan 8.240 nan 0.000 0.529 694 G N 2.295 111.114 108.800 0.031 0.000 2.258 694 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.274 694 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.274 694 G C -0.092 174.815 174.900 0.011 0.000 1.021 694 G CA 0.251 45.363 45.100 0.020 0.000 0.798 694 G HN 0.862 nan 8.290 nan 0.000 0.507 695 N N 0.672 119.381 118.700 0.014 0.000 2.457 695 N HA 0.530 5.270 4.740 -0.000 0.000 0.250 695 N C -2.273 173.243 175.510 0.010 0.000 0.982 695 N CA -2.159 50.896 53.050 0.008 0.000 0.941 695 N CB 1.346 39.837 38.487 0.007 0.000 1.120 695 N HN 0.041 nan 8.380 nan 0.000 0.505 696 P HA -0.075 nan 4.420 nan 0.000 0.266 696 P C -0.668 176.635 177.300 0.005 0.000 1.193 696 P CA -0.080 63.024 63.100 0.006 0.000 0.770 696 P CB 0.565 32.267 31.700 0.003 0.000 0.836 697 V N 5.168 125.086 119.914 0.006 0.000 2.385 697 V HA 0.156 4.276 4.120 -0.000 0.000 0.269 697 V C 1.054 177.148 176.094 0.000 0.000 1.043 697 V CA -0.344 61.958 62.300 0.004 0.000 0.906 697 V CB 0.093 31.920 31.823 0.007 0.000 0.995 697 V HN 0.501 nan 8.190 nan 0.000 0.467 698 R N 3.022 123.520 120.500 -0.005 0.000 2.587 698 R HA 0.133 4.473 4.340 -0.000 0.000 0.268 698 R C 0.572 176.871 176.300 -0.002 0.000 0.978 698 R CA 0.365 56.462 56.100 -0.006 0.000 1.097 698 R CB 0.249 30.540 30.300 -0.015 0.000 0.917 698 R HN 0.862 nan 8.270 nan 0.000 0.414 699 A N 2.188 125.009 122.820 0.001 0.000 2.332 699 A HA 0.153 4.473 4.320 -0.000 0.000 0.258 699 A C 0.336 177.924 177.584 0.007 0.000 1.087 699 A CA -0.198 51.841 52.037 0.003 0.000 0.802 699 A CB 0.353 19.355 19.000 0.003 0.000 1.042 699 A HN 0.880 nan 8.150 nan 0.000 0.489 700 D N -2.026 118.379 120.400 0.008 0.000 3.077 700 D HA -0.163 4.476 4.640 -0.000 0.000 0.217 700 D C 0.172 176.484 176.300 0.020 0.000 1.162 700 D CA 1.626 55.634 54.000 0.014 0.000 0.943 700 D CB -2.150 38.660 40.800 0.016 0.000 1.122 700 D HN 1.114 nan 8.370 nan 0.000 0.413 701 V N -3.056 116.867 119.914 0.015 0.000 2.532 701 V HA 0.913 5.033 4.120 -0.000 0.000 0.295 701 V C 0.234 176.340 176.094 0.020 0.000 1.041 701 V CA -0.087 62.224 62.300 0.018 0.000 0.926 701 V CB 2.135 33.959 31.823 0.002 0.000 0.992 701 V HN 0.274 nan 8.190 nan 0.000 0.457 702 A N 5.949 128.787 122.820 0.029 0.000 2.532 702 A HA 1.048 5.368 4.320 -0.000 0.000 0.290 702 A C -0.573 177.032 177.584 0.034 0.000 1.143 702 A CA -0.602 51.452 52.037 0.029 0.000 0.728 702 A CB 2.221 21.241 19.000 0.032 0.000 1.317 702 A HN 1.908 nan 8.150 nan 0.000 0.414 703 M N -0.494 119.126 119.600 0.032 0.000 2.490 703 M HA 0.721 5.201 4.480 -0.000 0.000 0.286 703 M C -1.121 175.200 176.300 0.036 0.000 1.185 703 M CA -0.291 55.032 55.300 0.037 0.000 0.912 703 M CB 1.784 34.403 32.600 0.031 0.000 1.744 703 M HN 0.789 nan 8.290 nan 0.000 0.494 704 T N 0.491 115.069 114.554 0.040 0.000 2.916 704 T HA 0.924 5.274 4.350 -0.000 0.000 0.305 704 T C -0.721 174.003 174.700 0.040 0.000 1.119 704 T CA 0.499 62.623 62.100 0.039 0.000 1.008 704 T CB 1.919 70.812 68.868 0.041 0.000 1.129 704 T HN 1.710 nan 8.240 nan 0.000 0.480 705 G N 2.474 111.296 108.800 0.036 0.000 2.307 705 G HA2 0.259 4.218 3.960 -0.000 0.000 0.348 705 G HA3 0.259 4.218 3.960 -0.000 0.000 0.348 705 G C -1.372 173.545 174.900 0.028 0.000 1.603 705 G CA -0.777 44.344 45.100 0.034 0.000 0.961 705 G HN 0.855 nan 8.290 nan 0.000 0.686 706 E N 0.790 121.004 120.200 0.024 0.000 2.313 706 E HA 0.556 4.906 4.350 -0.000 0.000 0.276 706 E C -0.261 176.350 176.600 0.017 0.000 1.031 706 E CA -0.697 55.713 56.400 0.016 0.000 0.857 706 E CB 1.181 30.888 29.700 0.012 0.000 1.040 706 E HN 0.508 nan 8.360 nan 0.000 0.408 707 I N 3.744 124.321 120.570 0.012 0.000 2.460 707 I HA 0.291 4.460 4.170 -0.000 0.000 0.298 707 I C 0.076 176.198 176.117 0.008 0.000 0.989 707 I CA -0.315 60.992 61.300 0.012 0.000 1.173 707 I CB 1.576 39.583 38.000 0.012 0.000 1.338 707 I HN 0.702 nan 8.210 nan 0.000 0.456 708 T N 3.429 117.988 114.554 0.009 0.000 2.922 708 T HA 0.319 4.669 4.350 -0.000 0.000 0.281 708 T C 0.705 175.408 174.700 0.005 0.000 1.005 708 T CA -0.741 61.362 62.100 0.006 0.000 0.982 708 T CB 1.388 70.261 68.868 0.008 0.000 1.158 708 T HN 0.433 nan 8.240 nan 0.000 0.566 709 L N 0.463 121.688 121.223 0.003 0.000 2.240 709 L HA 0.189 4.529 4.340 -0.000 0.000 0.211 709 L C 2.760 179.631 176.870 0.001 0.000 1.106 709 L CA 1.365 56.206 54.840 0.001 0.000 0.793 709 L CB -0.948 41.111 42.059 -0.000 0.000 0.927 709 L HN 0.763 nan 8.230 nan 0.000 0.446 710 R N -0.835 119.667 120.500 0.002 0.000 2.323 710 R HA 0.195 4.535 4.340 -0.000 0.000 0.198 710 R C 1.271 177.572 176.300 0.002 0.000 0.988 710 R CA 0.768 56.869 56.100 0.002 0.000 1.041 710 R CB -0.427 29.874 30.300 0.003 0.000 0.926 710 R HN 0.227 nan 8.270 nan 0.000 0.476 711 G N 0.624 109.427 108.800 0.004 0.000 2.176 711 G HA2 -0.342 3.617 3.960 -0.000 0.000 0.253 711 G HA3 -0.342 3.617 3.960 -0.000 0.000 0.253 711 G C -0.081 174.825 174.900 0.009 0.000 0.979 711 G CA 0.229 45.333 45.100 0.006 0.000 0.641 711 G HN 0.463 nan 8.290 nan 0.000 0.530 712 Q N 0.286 120.092 119.800 0.011 0.000 2.352 712 Q HA 0.543 4.883 4.340 -0.000 0.000 0.260 712 Q C 0.244 176.259 176.000 0.026 0.000 0.976 712 Q CA -0.131 55.683 55.803 0.019 0.000 0.881 712 Q CB 1.330 30.081 28.738 0.021 0.000 1.235 712 Q HN 0.387 nan 8.270 nan 0.000 0.419 713 V N 6.192 126.128 119.914 0.037 0.000 2.318 713 V HA 0.279 4.398 4.120 -0.000 0.000 0.271 713 V C -0.122 176.003 176.094 0.053 0.000 1.030 713 V CA -0.490 61.836 62.300 0.044 0.000 0.844 713 V CB 0.274 32.129 31.823 0.054 0.000 1.015 713 V HN 0.687 nan 8.190 nan 0.000 0.460 714 L N 7.654 128.900 121.223 0.039 0.000 2.375 714 L HA 0.460 4.800 4.340 -0.000 0.000 0.271 714 L C -1.926 174.964 176.870 0.032 0.000 1.107 714 L CA -1.826 53.035 54.840 0.035 0.000 0.806 714 L CB 1.360 43.432 42.059 0.022 0.000 1.146 714 L HN 0.364 nan 8.230 nan 0.000 0.447 715 P HA 0.091 nan 4.420 nan 0.000 0.268 715 P C -0.901 176.406 177.300 0.012 0.000 1.205 715 P CA -0.040 63.070 63.100 0.016 0.000 0.771 715 P CB 0.959 32.661 31.700 0.002 0.000 0.858 716 I N -0.460 120.118 120.570 0.014 0.000 3.100 716 I HA 0.767 4.937 4.170 -0.000 0.000 0.312 716 I C 0.080 176.204 176.117 0.012 0.000 1.063 716 I CA -1.195 60.114 61.300 0.015 0.000 1.031 716 I CB 0.951 38.967 38.000 0.027 0.000 1.243 716 I HN 0.378 nan 8.210 nan 0.000 0.483 717 G N -0.266 108.543 108.800 0.015 0.000 2.521 717 G HA2 0.502 4.462 3.960 -0.000 0.000 0.323 717 G HA3 0.502 4.462 3.960 -0.000 0.000 0.323 717 G C 0.498 175.419 174.900 0.035 0.000 1.211 717 G CA -0.463 44.646 45.100 0.015 0.000 0.979 717 G HN 1.714 nan 8.290 nan 0.000 0.490 718 G N -0.977 107.844 108.800 0.036 0.000 2.323 718 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.292 718 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.292 718 G C 1.024 175.951 174.900 0.045 0.000 1.040 718 G CA 0.518 45.649 45.100 0.052 0.000 0.942 718 G HN 0.669 nan 8.290 nan 0.000 0.506 719 L N -0.851 120.389 121.223 0.028 0.000 2.131 719 L HA -0.073 4.267 4.340 -0.000 0.000 0.210 719 L C 2.882 179.764 176.870 0.020 0.000 1.092 719 L CA 2.463 57.316 54.840 0.022 0.000 0.759 719 L CB -0.273 41.791 42.059 0.010 0.000 0.903 719 L HN 0.573 nan 8.230 nan 0.000 0.435 720 K N 0.115 120.525 120.400 0.016 0.000 1.991 720 K HA -0.267 4.052 4.320 -0.000 0.000 0.212 720 K C 1.821 178.433 176.600 0.019 0.000 1.049 720 K CA 2.072 58.366 56.287 0.010 0.000 0.932 720 K CB 0.012 32.517 32.500 0.008 0.000 0.717 720 K HN 0.186 nan 8.250 nan 0.000 0.441 721 E N 0.844 121.062 120.200 0.030 0.000 2.085 721 E HA -0.175 4.174 4.350 -0.000 0.000 0.194 721 E C 1.883 178.502 176.600 0.032 0.000 0.994 721 E CA 1.650 58.070 56.400 0.033 0.000 0.801 721 E CB -0.021 29.707 29.700 0.047 0.000 0.743 721 E HN 0.316 nan 8.360 nan 0.000 0.453 722 K N 0.006 120.429 120.400 0.038 0.000 2.147 722 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 722 K C 2.023 178.645 176.600 0.036 0.000 1.049 722 K CA 0.873 57.182 56.287 0.037 0.000 0.936 722 K CB -0.085 32.440 32.500 0.042 0.000 0.722 722 K HN 0.133 nan 8.250 nan 0.000 0.446 723 L N 0.252 121.494 121.223 0.032 0.000 2.209 723 L HA -0.076 4.264 4.340 -0.000 0.000 0.207 723 L C 2.230 179.132 176.870 0.055 0.000 1.094 723 L CA 0.180 55.041 54.840 0.034 0.000 0.790 723 L CB -0.240 41.825 42.059 0.010 0.000 0.932 723 L HN 0.138 nan 8.230 nan 0.000 0.447 724 L N 0.387 121.638 121.223 0.047 0.000 2.109 724 L HA -0.037 4.303 4.340 -0.000 0.000 0.207 724 L C 2.553 179.480 176.870 0.095 0.000 1.086 724 L CA 1.842 56.728 54.840 0.077 0.000 0.760 724 L CB -0.641 41.446 42.059 0.047 0.000 0.910 724 L HN 0.110 nan 8.230 nan 0.000 0.437 725 A N -0.466 122.387 122.820 0.055 0.000 1.898 725 A HA -0.005 4.315 4.320 -0.000 0.000 0.216 725 A C 2.442 180.050 177.584 0.040 0.000 1.181 725 A CA 1.523 53.579 52.037 0.033 0.000 0.620 725 A CB -1.057 17.950 19.000 0.012 0.000 0.819 725 A HN 0.532 nan 8.150 nan 0.000 0.442 726 A N -1.174 121.680 122.820 0.056 0.000 1.898 726 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 726 A C 2.092 179.727 177.584 0.085 0.000 1.181 726 A CA 1.671 53.743 52.037 0.058 0.000 0.620 726 A CB -0.998 18.039 19.000 0.061 0.000 0.819 726 A HN 0.778 nan 8.150 nan 0.000 0.442 727 H N -0.129 118.943 119.070 0.004 0.000 2.253 727 H HA -0.123 4.433 4.556 -0.000 0.000 0.296 727 H C 2.286 177.614 175.328 0.001 0.000 1.074 727 H CA 1.932 57.982 56.048 0.003 0.000 1.263 727 H CB -0.076 29.687 29.762 0.002 0.000 1.363 727 H HN 0.423 nan 8.280 nan 0.000 0.489 728 R N -0.333 120.128 120.500 -0.064 0.000 2.159 728 R HA -0.097 4.243 4.340 -0.000 0.000 0.237 728 R C 2.437 178.678 176.300 -0.098 0.000 1.131 728 R CA 0.825 56.846 56.100 -0.131 0.000 0.982 728 R CB -0.255 30.024 30.300 -0.034 0.000 0.868 728 R HN 0.387 nan 8.270 nan 0.000 0.453 729 G N -0.632 108.137 108.800 -0.052 0.000 2.813 729 G HA2 0.086 4.046 3.960 -0.000 0.000 0.209 729 G HA3 0.086 4.046 3.960 -0.000 0.000 0.209 729 G C 0.900 175.774 174.900 -0.045 0.000 1.150 729 G CA 0.393 45.470 45.100 -0.038 0.000 0.785 729 G HN 0.450 nan 8.290 nan 0.000 0.535 730 G N -0.087 108.671 108.800 -0.070 0.000 2.147 730 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.244 730 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.244 730 G C 0.386 175.278 174.900 -0.014 0.000 1.005 730 G CA 0.148 45.212 45.100 -0.061 0.000 0.713 730 G HN 0.481 nan 8.290 nan 0.000 0.515 731 I N -0.147 120.428 120.570 0.008 0.000 2.696 731 I HA 0.152 4.322 4.170 -0.000 0.000 0.284 731 I C 1.549 177.691 176.117 0.042 0.000 1.129 731 I CA 0.501 61.816 61.300 0.025 0.000 1.410 731 I CB 1.201 39.220 38.000 0.031 0.000 1.399 731 I HN 0.209 nan 8.210 nan 0.000 0.579 732 K N 2.839 123.264 120.400 0.042 0.000 2.102 732 K HA 0.070 4.390 4.320 -0.000 0.000 0.208 732 K C 0.290 176.933 176.600 0.071 0.000 1.027 732 K CA 0.741 57.059 56.287 0.052 0.000 0.958 732 K CB 0.256 32.782 32.500 0.043 0.000 0.819 732 K HN 0.615 nan 8.250 nan 0.000 0.453 733 T N 2.023 116.623 114.554 0.076 0.000 2.733 733 T HA 0.339 4.688 4.350 -0.000 0.000 0.294 733 T C -0.970 173.790 174.700 0.101 0.000 0.956 733 T CA -0.566 61.604 62.100 0.117 0.000 0.987 733 T CB 1.533 70.462 68.868 0.101 0.000 0.920 733 T HN -0.063 nan 8.240 nan 0.000 0.470 734 V N 5.991 125.976 119.914 0.117 0.000 2.334 734 V HA 0.359 4.479 4.120 -0.000 0.000 0.281 734 V C 0.079 176.240 176.094 0.111 0.000 1.016 734 V CA -0.873 61.481 62.300 0.090 0.000 0.832 734 V CB 0.965 32.829 31.823 0.068 0.000 0.999 734 V HN 0.761 nan 8.190 nan 0.000 0.439 735 L N 6.770 128.050 121.223 0.095 0.000 2.331 735 L HA 0.644 4.984 4.340 -0.000 0.000 0.278 735 L C -0.061 176.858 176.870 0.082 0.000 1.106 735 L CA -0.155 54.747 54.840 0.103 0.000 0.824 735 L CB 0.899 42.999 42.059 0.069 0.000 1.142 735 L HN 0.659 nan 8.230 nan 0.000 0.443 736 I N 0.544 121.168 120.570 0.090 0.000 3.042 736 I HA 0.646 4.816 4.170 -0.000 0.000 0.310 736 I C -2.773 173.396 176.117 0.087 0.000 1.117 736 I CA -2.940 58.403 61.300 0.071 0.000 1.003 736 I CB 2.456 40.489 38.000 0.054 0.000 1.228 736 I HN 0.235 nan 8.210 nan 0.000 0.443 737 P HA 0.098 nan 4.420 nan 0.000 0.271 737 P C 0.125 177.500 177.300 0.125 0.000 1.216 737 P CA -0.055 63.104 63.100 0.097 0.000 0.771 737 P CB 0.258 31.997 31.700 0.064 0.000 0.864 738 F N 3.629 123.589 119.950 0.018 0.000 2.271 738 F HA -0.223 4.304 4.527 -0.000 0.000 0.302 738 F C 1.213 177.019 175.800 0.009 0.000 1.063 738 F CA 1.820 59.828 58.000 0.014 0.000 1.362 738 F CB -0.207 38.801 39.000 0.014 0.000 1.060 738 F HN 0.329 nan 8.300 nan 0.000 0.521 739 E N -0.711 119.450 120.200 -0.066 0.000 2.489 739 E HA 0.012 4.362 4.350 -0.000 0.000 0.193 739 E C 1.081 177.605 176.600 -0.127 0.000 1.057 739 E CA 0.412 56.720 56.400 -0.153 0.000 0.866 739 E CB -0.347 29.332 29.700 -0.035 0.000 0.916 739 E HN 0.511 nan 8.360 nan 0.000 0.500 740 N N -0.097 118.549 118.700 -0.090 0.000 2.280 740 N HA 0.070 4.810 4.740 -0.000 0.000 0.192 740 N C 0.925 176.385 175.510 -0.083 0.000 1.109 740 N CA -0.049 52.963 53.050 -0.063 0.000 0.855 740 N CB 0.335 38.809 38.487 -0.021 0.000 0.974 740 N HN -0.035 nan 8.380 nan 0.000 0.482 741 K N 1.299 121.617 120.400 -0.137 0.000 2.077 741 K HA -0.253 4.066 4.320 -0.000 0.000 0.213 741 K C 1.931 178.469 176.600 -0.104 0.000 1.051 741 K CA 1.522 57.729 56.287 -0.133 0.000 0.929 741 K CB -0.089 32.273 32.500 -0.231 0.000 0.715 741 K HN 0.378 nan 8.250 nan 0.000 0.451 742 R N 0.666 121.096 120.500 -0.116 0.000 2.193 742 R HA -0.126 4.214 4.340 -0.000 0.000 0.229 742 R C 0.940 177.205 176.300 -0.057 0.000 1.110 742 R CA 1.734 57.785 56.100 -0.083 0.000 0.988 742 R CB -0.308 29.941 30.300 -0.083 0.000 0.871 742 R HN 0.239 nan 8.270 nan 0.000 0.458 743 D N 1.506 121.874 120.400 -0.053 0.000 2.224 743 D HA -0.039 4.601 4.640 -0.000 0.000 0.205 743 D C 2.130 178.411 176.300 -0.031 0.000 0.965 743 D CA 0.739 54.717 54.000 -0.036 0.000 0.852 743 D CB -0.010 40.773 40.800 -0.028 0.000 0.947 743 D HN 0.272 nan 8.370 nan 0.000 0.494 744 L N 1.202 122.403 121.223 -0.036 0.000 2.043 744 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 744 L C 2.585 179.436 176.870 -0.032 0.000 1.075 744 L CA 1.209 56.030 54.840 -0.032 0.000 0.752 744 L CB -0.582 41.456 42.059 -0.035 0.000 0.891 744 L HN 0.055 nan 8.230 nan 0.000 0.432 745 E N 0.815 120.994 120.200 -0.034 0.000 2.136 745 E HA -0.302 4.048 4.350 -0.000 0.000 0.208 745 E C 1.419 178.003 176.600 -0.027 0.000 1.035 745 E CA 2.039 58.421 56.400 -0.030 0.000 0.838 745 E CB 0.026 29.708 29.700 -0.030 0.000 0.748 745 E HN 0.427 nan 8.360 nan 0.000 0.459 746 E N -0.011 120.174 120.200 -0.025 0.000 2.485 746 E HA 0.059 4.408 4.350 -0.000 0.000 0.194 746 E C -0.518 176.068 176.600 -0.024 0.000 1.098 746 E CA 0.117 56.505 56.400 -0.021 0.000 0.878 746 E CB 0.160 29.849 29.700 -0.017 0.000 0.939 746 E HN 0.211 nan 8.360 nan 0.000 0.503 747 I N 1.608 122.160 120.570 -0.029 0.000 2.336 747 I HA 0.251 4.420 4.170 -0.000 0.000 0.292 747 I C -2.166 173.922 176.117 -0.048 0.000 0.991 747 I CA -3.385 57.892 61.300 -0.038 0.000 1.227 747 I CB 0.916 38.892 38.000 -0.040 0.000 1.366 747 I HN -0.232 nan 8.210 nan 0.000 0.466 748 P HA -0.079 nan 4.420 nan 0.000 0.257 748 P C 0.884 178.139 177.300 -0.074 0.000 1.162 748 P CA 0.384 63.447 63.100 -0.062 0.000 0.762 748 P CB 0.661 32.317 31.700 -0.073 0.000 0.753 749 D N 3.887 124.254 120.400 -0.054 0.000 2.149 749 D HA -0.243 4.396 4.640 -0.000 0.000 0.194 749 D C 1.413 177.675 176.300 -0.063 0.000 1.001 749 D CA 1.710 55.681 54.000 -0.050 0.000 0.849 749 D CB -0.138 40.642 40.800 -0.033 0.000 0.939 749 D HN 0.443 nan 8.370 nan 0.000 0.449 750 N N 0.851 119.511 118.700 -0.068 0.000 2.018 750 N HA -0.188 4.552 4.740 -0.000 0.000 0.196 750 N C 2.170 177.592 175.510 -0.148 0.000 1.043 750 N CA 2.135 55.142 53.050 -0.072 0.000 0.856 750 N CB -1.094 37.359 38.487 -0.056 0.000 1.042 750 N HN 0.180 nan 8.380 nan 0.000 0.423 751 V N 1.872 121.619 119.914 -0.278 0.000 2.252 751 V HA -0.217 3.903 4.120 -0.000 0.000 0.249 751 V C 2.700 178.662 176.094 -0.219 0.000 1.056 751 V CA 1.419 63.427 62.300 -0.487 0.000 1.022 751 V CB -0.554 31.025 31.823 -0.407 0.000 0.641 751 V HN 0.263 nan 8.190 nan 0.000 0.445 752 I N 0.570 121.063 120.570 -0.129 0.000 2.335 752 I HA -0.225 3.945 4.170 -0.000 0.000 0.251 752 I C 2.639 178.730 176.117 -0.044 0.000 1.129 752 I CA 1.897 63.156 61.300 -0.069 0.000 1.402 752 I CB -1.628 36.339 38.000 -0.055 0.000 1.069 752 I HN 0.346 nan 8.210 nan 0.000 0.424 753 A N 0.419 123.213 122.820 -0.044 0.000 1.969 753 A HA -0.173 4.146 4.320 -0.000 0.000 0.218 753 A C 1.817 179.407 177.584 0.010 0.000 1.169 753 A CA 1.572 53.599 52.037 -0.015 0.000 0.635 753 A CB -0.413 18.580 19.000 -0.011 0.000 0.810 753 A HN 0.383 nan 8.150 nan 0.000 0.445 754 D N -0.986 119.431 120.400 0.028 0.000 2.349 754 D HA 0.147 4.787 4.640 -0.000 0.000 0.215 754 D C -0.452 175.896 176.300 0.081 0.000 1.016 754 D CA 0.358 54.410 54.000 0.086 0.000 0.870 754 D CB 0.186 41.113 40.800 0.212 0.000 0.917 754 D HN 0.194 nan 8.370 nan 0.000 0.524 755 L N 1.187 122.438 121.223 0.047 0.000 2.322 755 L HA 0.206 4.546 4.340 -0.000 0.000 0.281 755 L C 0.213 177.097 176.870 0.023 0.000 1.014 755 L CA -0.766 54.102 54.840 0.046 0.000 0.815 755 L CB 1.751 43.833 42.059 0.038 0.000 1.247 755 L HN -0.290 nan 8.230 nan 0.000 0.421 756 D N 4.018 124.443 120.400 0.041 0.000 2.741 756 D HA 0.171 4.810 4.640 -0.000 0.000 0.233 756 D C 0.146 176.449 176.300 0.004 0.000 1.160 756 D CA -0.276 53.734 54.000 0.016 0.000 1.003 756 D CB -0.243 40.609 40.800 0.087 0.000 1.064 756 D HN 0.346 nan 8.370 nan 0.000 0.503 757 I N 2.574 123.118 120.570 -0.044 0.000 2.668 757 I HA -0.048 4.121 4.170 -0.000 0.000 0.285 757 I C 0.616 176.654 176.117 -0.131 0.000 1.168 757 I CA 0.541 61.825 61.300 -0.026 0.000 1.424 757 I CB 0.383 38.371 38.000 -0.020 0.000 1.377 757 I HN 0.171 nan 8.210 nan 0.000 0.560 758 H N 6.969 126.061 119.070 0.038 0.000 2.736 758 H HA 0.308 4.863 4.556 -0.000 0.000 0.271 758 H C -2.383 172.982 175.328 0.063 0.000 1.184 758 H CA -1.794 54.281 56.048 0.045 0.000 1.378 758 H CB 1.152 30.935 29.762 0.035 0.000 1.428 758 H HN 0.273 nan 8.280 nan 0.000 0.500 759 P HA -0.025 nan 4.420 nan 0.000 0.271 759 P C -0.088 177.335 177.300 0.204 0.000 1.220 759 P CA -0.105 63.110 63.100 0.192 0.000 0.768 759 P CB 1.077 32.915 31.700 0.231 0.000 0.848 760 V N 1.315 121.331 119.914 0.171 0.000 3.113 760 V HA 0.633 4.753 4.120 -0.000 0.000 0.316 760 V C 0.658 176.824 176.094 0.119 0.000 1.125 760 V CA -0.607 61.756 62.300 0.105 0.000 1.026 760 V CB 2.456 34.319 31.823 0.067 0.000 1.080 760 V HN 0.598 nan 8.190 nan 0.000 0.444 761 K N -0.277 120.143 120.400 0.034 0.000 2.567 761 K HA 0.462 4.781 4.320 -0.000 0.000 0.218 761 K C 0.413 177.020 176.600 0.012 0.000 1.440 761 K CA -0.576 55.733 56.287 0.037 0.000 0.995 761 K CB 0.892 33.353 32.500 -0.065 0.000 1.186 761 K HN 0.605 nan 8.250 nan 0.000 0.593 762 R N 0.512 121.010 120.500 -0.004 0.000 2.750 762 R HA 0.327 4.667 4.340 -0.000 0.000 0.281 762 R C 0.250 176.552 176.300 0.004 0.000 0.972 762 R CA -0.636 55.462 56.100 -0.004 0.000 0.912 762 R CB 1.657 31.945 30.300 -0.020 0.000 1.187 762 R HN -0.066 nan 8.270 nan 0.000 0.464 763 I N 2.147 122.721 120.570 0.006 0.000 2.493 763 I HA -0.161 4.009 4.170 -0.000 0.000 0.254 763 I C 1.329 177.448 176.117 0.003 0.000 1.160 763 I CA 1.630 62.935 61.300 0.009 0.000 1.445 763 I CB -0.012 37.995 38.000 0.011 0.000 1.086 763 I HN 0.614 nan 8.210 nan 0.000 0.433 764 E N 0.672 120.871 120.200 -0.002 0.000 2.118 764 E HA -0.239 4.110 4.350 -0.000 0.000 0.195 764 E C 2.071 178.666 176.600 -0.010 0.000 0.992 764 E CA 1.674 58.071 56.400 -0.006 0.000 0.804 764 E CB -0.214 29.480 29.700 -0.010 0.000 0.741 764 E HN 0.613 nan 8.360 nan 0.000 0.458 765 E N -0.230 119.963 120.200 -0.011 0.000 2.112 765 E HA -0.088 4.262 4.350 -0.000 0.000 0.190 765 E C 2.111 178.702 176.600 -0.015 0.000 0.979 765 E CA 0.941 57.333 56.400 -0.014 0.000 0.814 765 E CB 0.036 29.730 29.700 -0.011 0.000 0.762 765 E HN 0.057 nan 8.360 nan 0.000 0.460 766 V N 1.958 121.870 119.914 -0.004 0.000 2.255 766 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 766 V C 2.363 178.451 176.094 -0.011 0.000 1.051 766 V CA 1.648 63.947 62.300 -0.003 0.000 1.018 766 V CB -0.586 31.243 31.823 0.010 0.000 0.641 766 V HN 0.263 nan 8.190 nan 0.000 0.445 767 L N -0.336 120.884 121.223 -0.006 0.000 2.046 767 L HA -0.176 4.163 4.340 -0.000 0.000 0.208 767 L C 2.635 179.496 176.870 -0.014 0.000 1.077 767 L CA 2.016 56.853 54.840 -0.005 0.000 0.747 767 L CB -1.178 40.882 42.059 0.002 0.000 0.896 767 L HN 0.359 nan 8.230 nan 0.000 0.432 768 T N 0.354 114.896 114.554 -0.020 0.000 2.737 768 T HA -0.118 4.232 4.350 -0.000 0.000 0.265 768 T C 2.004 176.678 174.700 -0.044 0.000 1.038 768 T CA 1.190 63.274 62.100 -0.027 0.000 1.144 768 T CB -0.208 68.644 68.868 -0.026 0.000 0.866 768 T HN 0.169 nan 8.240 nan 0.000 0.434 769 L N 0.668 121.852 121.223 -0.064 0.000 2.005 769 L HA -0.020 4.320 4.340 -0.000 0.000 0.207 769 L C 3.091 179.912 176.870 -0.082 0.000 1.072 769 L CA 1.315 56.089 54.840 -0.109 0.000 0.744 769 L CB -0.694 41.262 42.059 -0.172 0.000 0.895 769 L HN 0.232 nan 8.230 nan 0.000 0.433 770 A N -0.248 122.541 122.820 -0.053 0.000 1.930 770 A HA 0.025 4.345 4.320 -0.000 0.000 0.217 770 A C 1.319 178.891 177.584 -0.020 0.000 1.175 770 A CA 0.762 52.781 52.037 -0.031 0.000 0.627 770 A CB -0.454 18.538 19.000 -0.014 0.000 0.815 770 A HN 0.225 nan 8.150 nan 0.000 0.443 771 L N -1.008 120.204 121.223 -0.017 0.000 2.416 771 L HA 0.207 4.546 4.340 -0.000 0.000 0.262 771 L C 1.362 178.224 176.870 -0.014 0.000 1.093 771 L CA -0.476 54.358 54.840 -0.010 0.000 0.801 771 L CB 0.781 42.838 42.059 -0.003 0.000 1.191 771 L HN 0.373 nan 8.230 nan 0.000 0.459 772 Q N 0.380 120.175 119.800 -0.009 0.000 2.084 772 Q HA 0.048 4.388 4.340 -0.000 0.000 0.194 772 Q C -0.028 175.966 176.000 -0.010 0.000 0.969 772 Q CA 0.659 56.456 55.803 -0.010 0.000 0.829 772 Q CB 0.144 28.878 28.738 -0.007 0.000 0.904 772 Q HN 0.618 nan 8.270 nan 0.000 0.464 773 N N 2.285 120.981 118.700 -0.007 0.000 2.497 773 N HA 0.044 4.784 4.740 -0.000 0.000 0.271 773 N C -0.636 174.870 175.510 -0.008 0.000 1.142 773 N CA -0.412 52.633 53.050 -0.008 0.000 0.965 773 N CB 0.652 39.134 38.487 -0.007 0.000 1.077 773 N HN 0.032 nan 8.380 nan 0.000 0.462 774 E N 4.337 124.532 120.200 -0.009 0.000 2.614 774 E HA -0.054 4.296 4.350 -0.000 0.000 0.245 774 E C -1.416 175.180 176.600 -0.007 0.000 1.039 774 E CA -1.287 55.107 56.400 -0.009 0.000 0.948 774 E CB 0.468 30.163 29.700 -0.009 0.000 0.937 774 E HN 0.432 nan 8.360 nan 0.000 0.498 775 P HA -0.099 nan 4.420 nan 0.000 0.218 775 P C -0.396 176.904 177.300 0.000 0.000 1.148 775 P CA 0.674 63.774 63.100 -0.000 0.000 0.822 775 P CB 0.407 32.109 31.700 0.002 0.000 0.784 776 S N -0.179 115.520 115.700 -0.003 0.000 2.433 776 S HA 0.544 5.013 4.470 -0.000 0.000 0.310 776 S C 0.456 175.053 174.600 -0.005 0.000 1.097 776 S CA -0.044 58.154 58.200 -0.003 0.000 1.103 776 S CB 1.051 64.248 63.200 -0.004 0.000 0.992 776 S HN 0.511 nan 8.310 nan 0.000 0.469 777 G N 3.319 112.116 108.800 -0.004 0.000 2.960 777 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.267 777 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.267 777 G C -0.040 174.856 174.900 -0.007 0.000 1.492 777 G CA 0.075 45.172 45.100 -0.005 0.000 0.953 777 G HN 0.920 nan 8.290 nan 0.000 0.555 778 M N -0.835 118.761 119.600 -0.007 0.000 2.241 778 M HA 0.525 5.005 4.480 -0.000 0.000 0.335 778 M C 0.330 176.626 176.300 -0.007 0.000 1.122 778 M CA -0.084 55.212 55.300 -0.007 0.000 1.164 778 M CB 0.622 33.218 32.600 -0.007 0.000 1.459 778 M HN 0.542 nan 8.290 nan 0.000 0.461 779 Q N 1.861 121.657 119.800 -0.007 0.000 2.279 779 Q HA 0.477 4.817 4.340 -0.000 0.000 0.256 779 Q C -1.158 174.838 176.000 -0.006 0.000 0.937 779 Q CA -0.560 55.239 55.803 -0.006 0.000 0.933 779 Q CB 1.757 30.491 28.738 -0.006 0.000 1.189 779 Q HN 0.632 nan 8.270 nan 0.000 0.417 780 V N 3.228 123.139 119.914 -0.005 0.000 2.459 780 V HA 0.374 4.494 4.120 -0.000 0.000 0.295 780 V C -0.493 175.599 176.094 -0.004 0.000 1.029 780 V CA -0.753 61.544 62.300 -0.005 0.000 0.874 780 V CB 1.800 33.620 31.823 -0.005 0.000 0.985 780 V HN 0.517 nan 8.190 nan 0.000 0.438 781 V N 5.662 125.574 119.914 -0.004 0.000 2.409 781 V HA 0.789 4.908 4.120 -0.000 0.000 0.291 781 V C 0.195 176.287 176.094 -0.003 0.000 1.020 781 V CA 0.187 62.485 62.300 -0.003 0.000 0.848 781 V CB 1.947 33.769 31.823 -0.003 0.000 0.990 781 V HN 1.112 nan 8.190 nan 0.000 0.430 782 T N 3.934 118.487 114.554 -0.003 0.000 2.927 782 T HA 0.951 5.301 4.350 -0.000 0.000 0.286 782 T C -0.294 174.405 174.700 -0.002 0.000 1.040 782 T CA -0.373 61.725 62.100 -0.002 0.000 1.010 782 T CB 1.975 70.842 68.868 -0.002 0.000 1.177 782 T HN 1.677 nan 8.240 nan 0.000 0.546 783 A N 0.809 123.628 122.820 -0.002 0.000 2.520 783 A HA 0.677 4.997 4.320 -0.000 0.000 0.298 783 A C -0.310 177.273 177.584 -0.001 0.000 1.051 783 A CA -1.076 50.960 52.037 -0.001 0.000 0.690 783 A CB 1.229 20.228 19.000 -0.001 0.000 1.281 783 A HN 0.855 nan 8.150 nan 0.000 0.402 784 K N 0.000 120.400 120.400 -0.001 0.000 2.780 784 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 784 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 784 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 784 K HN 0.000 nan 8.250 nan 0.000 0.543