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 3dzq_1_A DATA FIRST_RESID 609 DATA SEQUENCE VHEFAKELDA TNISIDKVVG AGEFGEVCSG RLKLPSKKEI SVAIKTLKVG DATA SEQUENCE YTEKQRRDFL GEASIMGQFD HPNIIRLEGV VTKSKPVMIV TEYMENGSLD DATA SEQUENCE SFLRKHDAQF TVIQLVGMLR GIASGMKYLS DMGYVHRDLA ARNILINSNL DATA SEQUENCE VCKVSDFGLX XXXXXXXXXX XXXXXXXXPI RWTSPEAIAY RKFTSASDVW DATA SEQUENCE SYGIVLWEVM SYGERPYWEM SNQDVIKAVD EGYRLPPPMD CPAALYQLML DATA SEQUENCE DCWQKDRNNR PKFEQIVSIL DKLIRNPXXL KIITXXXXXX XNLLLD 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 609 V HA 0.000 nan 4.120 nan 0.000 0.244 609 V C 0.000 176.007 176.094 -0.145 0.000 1.182 609 V CA 0.000 62.211 62.300 -0.148 0.000 1.235 609 V CB 0.000 31.676 31.823 -0.245 0.000 1.184 610 H N 0.562 119.612 119.070 -0.034 0.000 2.546 610 H HA 0.038 4.594 4.556 -0.000 0.000 0.277 610 H C 1.945 177.203 175.328 -0.117 0.000 1.004 610 H CA 1.266 57.281 56.048 -0.054 0.000 1.231 610 H CB 0.429 30.164 29.762 -0.045 0.000 1.382 610 H HN 0.623 nan 8.280 nan 0.000 0.580 611 E N 0.409 120.544 120.200 -0.108 0.000 2.085 611 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 611 E C 0.309 176.610 176.600 -0.499 0.000 0.994 611 E CA 1.280 57.445 56.400 -0.392 0.000 0.801 611 E CB 0.130 29.447 29.700 -0.640 0.000 0.743 611 E HN 0.440 nan 8.360 nan 0.000 0.453 612 F N -1.215 118.709 119.950 -0.043 0.000 2.746 612 F HA 0.429 4.956 4.527 -0.001 0.000 0.320 612 F C 0.002 175.762 175.800 -0.066 0.000 1.097 612 F CA -0.087 57.866 58.000 -0.078 0.000 1.195 612 F CB 1.303 40.218 39.000 -0.141 0.000 1.056 612 F HN -0.066 nan 8.300 nan 0.000 0.562 613 A N 0.660 123.541 122.820 0.102 0.000 2.359 613 A HA 0.602 4.922 4.320 -0.000 0.000 0.303 613 A C -0.414 177.248 177.584 0.129 0.000 1.066 613 A CA -0.819 51.264 52.037 0.076 0.000 0.730 613 A CB 0.901 19.914 19.000 0.022 0.000 1.211 613 A HN 0.108 nan 8.150 nan 0.000 0.439 614 K N 1.407 121.860 120.400 0.088 0.000 2.401 614 K HA 0.212 4.532 4.320 -0.000 0.000 0.278 614 K C -0.179 176.492 176.600 0.118 0.000 1.018 614 K CA -0.039 56.296 56.287 0.079 0.000 0.981 614 K CB 0.747 33.268 32.500 0.036 0.000 0.933 614 K HN 0.689 nan 8.250 nan 0.000 0.477 615 E N 3.693 123.947 120.200 0.090 0.000 2.180 615 E HA 0.089 4.439 4.350 -0.000 0.000 0.283 615 E C -1.006 175.616 176.600 0.035 0.000 1.061 615 E CA -0.128 56.327 56.400 0.090 0.000 0.861 615 E CB 0.278 29.958 29.700 -0.034 0.000 1.056 615 E HN 0.339 nan 8.360 nan 0.000 0.407 616 L N 3.412 124.665 121.223 0.050 0.000 2.357 616 L HA 0.313 4.653 4.340 -0.000 0.000 0.273 616 L C 0.397 177.282 176.870 0.025 0.000 1.080 616 L CA -0.840 54.018 54.840 0.030 0.000 0.803 616 L CB 0.964 43.042 42.059 0.033 0.000 1.174 616 L HN 0.544 nan 8.230 nan 0.000 0.443 617 D N 1.520 121.928 120.400 0.014 0.000 2.317 617 D HA 0.182 4.822 4.640 -0.000 0.000 0.252 617 D C 0.736 177.045 176.300 0.015 0.000 1.174 617 D CA -0.088 53.919 54.000 0.012 0.000 0.866 617 D CB 2.020 42.822 40.800 0.004 0.000 1.127 617 D HN 0.610 nan 8.370 nan 0.000 0.467 618 A N 3.102 125.934 122.820 0.019 0.000 2.076 618 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 618 A C 2.004 179.595 177.584 0.012 0.000 1.160 618 A CA 2.089 54.137 52.037 0.019 0.000 0.653 618 A CB -0.788 18.225 19.000 0.021 0.000 0.801 618 A HN 0.718 nan 8.150 nan 0.000 0.455 619 T N -2.541 112.018 114.554 0.009 0.000 3.007 619 T HA -0.070 4.280 4.350 -0.000 0.000 0.270 619 T C 1.219 175.921 174.700 0.004 0.000 1.107 619 T CA 1.361 63.464 62.100 0.006 0.000 1.118 619 T CB -0.420 68.451 68.868 0.004 0.000 0.889 619 T HN 0.386 nan 8.240 nan 0.000 0.506 620 N N 0.609 119.312 118.700 0.005 0.000 2.336 620 N HA 0.308 5.047 4.740 -0.000 0.000 0.189 620 N C -0.176 175.335 175.510 0.002 0.000 1.113 620 N CA 0.102 53.154 53.050 0.003 0.000 0.858 620 N CB 0.282 38.770 38.487 0.003 0.000 0.970 620 N HN 0.525 nan 8.380 nan 0.000 0.471 621 I N 0.816 121.389 120.570 0.004 0.000 2.378 621 I HA 0.171 4.341 4.170 -0.000 0.000 0.291 621 I C -0.054 176.062 176.117 -0.001 0.000 0.992 621 I CA -0.591 60.710 61.300 0.003 0.000 1.154 621 I CB 1.551 39.557 38.000 0.011 0.000 1.315 621 I HN -0.114 nan 8.210 nan 0.000 0.448 622 S N 6.704 122.398 115.700 -0.010 0.000 2.503 622 S HA 0.755 5.224 4.470 -0.000 0.000 0.301 622 S C -0.724 173.863 174.600 -0.021 0.000 1.087 622 S CA -0.754 57.438 58.200 -0.013 0.000 1.042 622 S CB 1.836 65.026 63.200 -0.016 0.000 1.043 622 S HN 0.439 nan 8.310 nan 0.000 0.489 623 I N 2.427 122.987 120.570 -0.017 0.000 2.404 623 I HA 0.340 4.509 4.170 -0.000 0.000 0.293 623 I C 0.617 176.718 176.117 -0.027 0.000 0.992 623 I CA -0.422 60.866 61.300 -0.021 0.000 1.149 623 I CB 1.804 39.801 38.000 -0.005 0.000 1.315 623 I HN 0.842 nan 8.210 nan 0.000 0.446 624 D N 5.247 125.620 120.400 -0.044 0.000 2.628 624 D HA 0.127 4.767 4.640 -0.000 0.000 0.258 624 D C -0.023 176.263 176.300 -0.025 0.000 1.165 624 D CA 1.133 55.107 54.000 -0.044 0.000 0.991 624 D CB 0.576 41.329 40.800 -0.078 0.000 1.104 624 D HN 0.557 nan 8.370 nan 0.000 0.438 625 K N -0.921 119.464 120.400 -0.025 0.000 2.555 625 K HA 0.510 4.830 4.320 -0.000 0.000 0.279 625 K C -1.219 175.393 176.600 0.019 0.000 0.986 625 K CA -0.959 55.329 56.287 0.001 0.000 0.880 625 K CB 1.956 34.461 32.500 0.008 0.000 1.474 625 K HN -0.171 nan 8.250 nan 0.000 0.433 626 V N 1.861 121.795 119.914 0.035 0.000 2.637 626 V HA 0.227 4.347 4.120 -0.000 0.000 0.296 626 V C 0.161 176.304 176.094 0.081 0.000 1.046 626 V CA -0.344 61.988 62.300 0.054 0.000 1.066 626 V CB 0.892 32.741 31.823 0.043 0.000 0.968 626 V HN 0.591 nan 8.190 nan 0.000 0.483 627 V N 1.901 121.891 119.914 0.126 0.000 2.864 627 V HA 0.998 5.118 4.120 -0.000 0.000 0.314 627 V C 0.868 177.073 176.094 0.186 0.000 1.073 627 V CA 0.015 62.428 62.300 0.189 0.000 0.956 627 V CB 1.144 33.141 31.823 0.291 0.000 1.023 627 V HN 1.339 nan 8.190 nan 0.000 0.435 628 G N 1.496 110.367 108.800 0.118 0.000 2.184 628 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.264 628 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.264 628 G C 1.133 175.885 174.900 -0.246 0.000 0.975 628 G CA 0.882 45.862 45.100 -0.201 0.000 0.642 628 G HN 2.759 nan 8.290 nan 0.000 0.536 629 A N -1.179 121.585 122.820 -0.094 0.000 2.783 629 A HA 0.366 4.686 4.320 -0.000 0.000 0.292 629 A C 2.287 179.810 177.584 -0.102 0.000 1.495 629 A CA 1.762 53.754 52.037 -0.075 0.000 0.787 629 A CB -1.409 17.554 19.000 -0.061 0.000 1.017 629 A HN 2.896 nan 8.150 nan 0.000 0.516 630 G N -1.541 107.190 108.800 -0.115 0.000 2.213 630 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.236 630 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.236 630 G C 0.732 175.526 174.900 -0.177 0.000 0.991 630 G CA 1.166 46.209 45.100 -0.095 0.000 0.629 630 G HN 1.995 nan 8.290 nan 0.000 0.517 631 E N -0.108 119.864 120.200 -0.381 0.000 2.204 631 E HA 0.043 4.393 4.350 -0.000 0.000 0.195 631 E C 1.719 177.991 176.600 -0.548 0.000 0.990 631 E CA 1.280 57.384 56.400 -0.494 0.000 0.821 631 E CB -0.310 29.001 29.700 -0.649 0.000 0.750 631 E HN 0.503 nan 8.360 nan 0.000 0.477 632 F N 0.838 120.604 119.950 -0.307 0.000 2.765 632 F HA 0.421 4.948 4.527 -0.000 0.000 0.302 632 F C 1.398 177.154 175.800 -0.074 0.000 1.111 632 F CA 0.387 58.107 58.000 -0.467 0.000 1.359 632 F CB 0.598 39.303 39.000 -0.492 0.000 1.097 632 F HN 0.274 nan 8.300 nan 0.000 0.577 633 G N 0.389 109.246 108.800 0.095 0.000 2.472 633 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.205 633 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.205 633 G C -0.475 174.496 174.900 0.119 0.000 1.270 633 G CA -0.819 44.360 45.100 0.132 0.000 0.974 633 G HN 0.153 nan 8.290 nan 0.000 0.542 634 E N 0.105 120.385 120.200 0.132 0.000 1.802 634 E HA 0.456 4.806 4.350 -0.000 0.000 0.265 634 E C -0.233 176.447 176.600 0.133 0.000 1.168 634 E CA -0.236 56.229 56.400 0.109 0.000 1.033 634 E CB 0.126 29.881 29.700 0.090 0.000 1.095 634 E HN 0.478 nan 8.360 nan 0.000 0.436 635 V N 3.422 123.421 119.914 0.140 0.000 2.604 635 V HA 0.344 4.464 4.120 -0.000 0.000 0.305 635 V C -0.098 176.074 176.094 0.130 0.000 1.043 635 V CA -0.861 61.533 62.300 0.156 0.000 0.888 635 V CB 1.767 33.721 31.823 0.219 0.000 0.995 635 V HN 0.658 nan 8.190 nan 0.000 0.429 636 C N 2.564 121.921 119.300 0.096 0.000 2.667 636 C HA 0.816 5.276 4.460 -0.000 0.000 0.323 636 C C 0.626 175.629 174.990 0.021 0.000 1.214 636 C CA -0.589 58.463 59.018 0.057 0.000 1.721 636 C CB 2.096 29.855 27.740 0.032 0.000 2.275 636 C HN 1.002 nan 8.230 nan 0.000 0.491 637 S N 0.749 116.417 115.700 -0.053 0.000 2.690 637 S HA 0.957 5.427 4.470 -0.000 0.000 0.291 637 S C -0.144 174.340 174.600 -0.194 0.000 1.138 637 S CA 0.133 58.190 58.200 -0.237 0.000 1.013 637 S CB 1.715 64.579 63.200 -0.560 0.000 1.053 637 S HN 1.492 nan 8.310 nan 0.000 0.539 638 G N 0.513 109.170 108.800 -0.237 0.000 2.435 638 G HA2 0.563 4.523 3.960 -0.000 0.000 0.296 638 G HA3 0.563 4.523 3.960 -0.000 0.000 0.296 638 G C -1.935 172.891 174.900 -0.123 0.000 1.240 638 G CA -0.945 44.073 45.100 -0.137 0.000 0.872 638 G HN 0.666 nan 8.290 nan 0.000 0.480 639 R N -0.687 119.773 120.500 -0.067 0.000 2.604 639 R HA 0.629 4.969 4.340 -0.000 0.000 0.281 639 R C -1.825 174.461 176.300 -0.023 0.000 1.020 639 R CA -0.716 55.357 56.100 -0.045 0.000 0.899 639 R CB 1.962 32.239 30.300 -0.038 0.000 1.205 639 R HN 0.588 nan 8.270 nan 0.000 0.450 640 L N 1.553 122.769 121.223 -0.013 0.000 2.341 640 L HA 0.487 4.827 4.340 -0.000 0.000 0.278 640 L C -0.520 176.349 176.870 -0.002 0.000 1.005 640 L CA -0.354 54.484 54.840 -0.004 0.000 0.818 640 L CB 1.526 43.586 42.059 0.003 0.000 1.259 640 L HN 0.487 nan 8.230 nan 0.000 0.418 641 K N 5.155 125.554 120.400 -0.002 0.000 2.262 641 K HA 0.502 4.822 4.320 -0.000 0.000 0.282 641 K C -0.820 175.780 176.600 -0.000 0.000 1.066 641 K CA -0.469 55.818 56.287 -0.002 0.000 0.901 641 K CB 0.530 33.028 32.500 -0.002 0.000 1.089 641 K HN 0.714 nan 8.250 nan 0.000 0.476 642 L N 5.737 126.960 121.223 -0.001 0.000 2.475 642 L HA 0.217 4.557 4.340 -0.000 0.000 0.253 642 L C -1.465 175.404 176.870 -0.002 0.000 1.198 642 L CA -1.954 52.885 54.840 -0.001 0.000 0.814 642 L CB 0.424 42.483 42.059 -0.001 0.000 1.134 642 L HN 0.576 nan 8.230 nan 0.000 0.478 643 P HA -0.143 nan 4.420 nan 0.000 0.218 643 P C 1.341 178.638 177.300 -0.005 0.000 1.148 643 P CA 1.089 64.186 63.100 -0.005 0.000 0.822 643 P CB 0.140 31.837 31.700 -0.006 0.000 0.784 644 S N -1.547 114.150 115.700 -0.005 0.000 2.603 644 S HA -0.007 4.463 4.470 -0.000 0.000 0.229 644 S C 0.908 175.505 174.600 -0.004 0.000 0.972 644 S CA 0.450 58.647 58.200 -0.005 0.000 0.935 644 S CB -0.743 62.454 63.200 -0.005 0.000 0.769 644 S HN -0.019 nan 8.310 nan 0.000 0.536 645 K N -0.714 119.684 120.400 -0.004 0.000 3.583 645 K HA -0.174 4.145 4.320 -0.000 0.000 0.287 645 K C 0.115 176.714 176.600 -0.003 0.000 1.269 645 K CA 1.473 57.758 56.287 -0.003 0.000 0.998 645 K CB -2.019 30.479 32.500 -0.003 0.000 1.284 645 K HN 0.703 nan 8.250 nan 0.000 0.472 646 K N 2.246 122.644 120.400 -0.003 0.000 2.448 646 K HA 0.068 4.388 4.320 -0.000 0.000 0.278 646 K C -0.436 176.163 176.600 -0.001 0.000 1.009 646 K CA 0.529 56.815 56.287 -0.002 0.000 0.995 646 K CB 0.411 32.910 32.500 -0.002 0.000 0.917 646 K HN 0.088 nan 8.250 nan 0.000 0.481 647 E N 4.274 124.474 120.200 -0.001 0.000 2.171 647 E HA 0.335 4.685 4.350 -0.000 0.000 0.271 647 E C -0.587 176.014 176.600 0.001 0.000 0.916 647 E CA -0.702 55.697 56.400 -0.002 0.000 0.774 647 E CB 1.280 30.978 29.700 -0.003 0.000 1.128 647 E HN 0.526 nan 8.360 nan 0.000 0.403 648 I N -1.660 118.911 120.570 0.002 0.000 2.892 648 I HA 0.552 4.722 4.170 -0.000 0.000 0.306 648 I C -0.270 175.850 176.117 0.006 0.000 1.078 648 I CA -1.020 60.285 61.300 0.009 0.000 1.032 648 I CB 2.195 40.203 38.000 0.013 0.000 1.229 648 I HN 0.170 nan 8.210 nan 0.000 0.435 649 S N 2.728 118.441 115.700 0.022 0.000 2.565 649 S HA 0.603 5.073 4.470 -0.000 0.000 0.276 649 S C -0.117 174.510 174.600 0.046 0.000 1.326 649 S CA -0.572 57.631 58.200 0.005 0.000 1.045 649 S CB 1.270 64.504 63.200 0.057 0.000 0.918 649 S HN 0.634 nan 8.310 nan 0.000 0.505 650 V N -0.492 119.412 119.914 -0.016 0.000 3.114 650 V HA 0.990 5.110 4.120 -0.000 0.000 0.308 650 V C -0.408 175.696 176.094 0.017 0.000 1.168 650 V CA -1.395 60.928 62.300 0.038 0.000 1.015 650 V CB 1.439 33.271 31.823 0.015 0.000 1.050 650 V HN 0.904 nan 8.190 nan 0.000 0.433 651 A N 2.955 125.842 122.820 0.111 0.000 2.312 651 A HA 0.936 5.256 4.320 -0.000 0.000 0.326 651 A C -0.639 176.980 177.584 0.059 0.000 1.172 651 A CA -0.644 51.456 52.037 0.105 0.000 0.821 651 A CB 0.626 19.704 19.000 0.129 0.000 1.166 651 A HN 0.945 nan 8.150 nan 0.000 0.493 652 I N 1.693 122.299 120.570 0.059 0.000 2.447 652 I HA 0.332 4.502 4.170 -0.000 0.000 0.287 652 I C -0.059 176.121 176.117 0.106 0.000 1.023 652 I CA -0.251 61.090 61.300 0.069 0.000 1.083 652 I CB 1.997 40.026 38.000 0.049 0.000 1.245 652 I HN 0.674 nan 8.210 nan 0.000 0.434 653 K N 5.091 125.577 120.400 0.143 0.000 2.185 653 K HA 0.602 4.922 4.320 -0.000 0.000 0.269 653 K C -0.412 176.369 176.600 0.303 0.000 0.987 653 K CA -0.387 56.029 56.287 0.215 0.000 0.865 653 K CB 1.271 33.902 32.500 0.219 0.000 1.090 653 K HN 0.714 nan 8.250 nan 0.000 0.450 654 T N 1.440 116.121 114.554 0.212 0.000 2.895 654 T HA 0.365 4.715 4.350 -0.000 0.000 0.283 654 T C -0.395 174.246 174.700 -0.099 0.000 1.014 654 T CA -1.044 61.112 62.100 0.093 0.000 1.037 654 T CB 1.204 70.094 68.868 0.036 0.000 1.006 654 T HN 0.419 nan 8.240 nan 0.000 0.468 655 L N 3.062 123.974 121.223 -0.518 0.000 2.305 655 L HA 0.395 4.735 4.340 -0.000 0.000 0.281 655 L C 0.626 177.340 176.870 -0.260 0.000 1.085 655 L CA -0.477 53.902 54.840 -0.767 0.000 0.813 655 L CB 0.466 41.699 42.059 -1.377 0.000 1.157 655 L HN 0.870 nan 8.230 nan 0.000 0.436 656 K N 3.955 124.287 120.400 -0.114 0.000 2.485 656 K HA 0.162 4.482 4.320 -0.000 0.000 0.277 656 K C -0.593 176.064 176.600 0.095 0.000 0.990 656 K CA -0.680 55.611 56.287 0.006 0.000 0.994 656 K CB 0.127 32.643 32.500 0.026 0.000 0.906 656 K HN 0.423 nan 8.250 nan 0.000 0.488 657 V N 2.396 122.346 119.914 0.060 0.000 2.694 657 V HA 0.127 4.247 4.120 -0.000 0.000 0.306 657 V C 1.473 177.564 176.094 -0.005 0.000 1.054 657 V CA 1.275 63.602 62.300 0.046 0.000 1.161 657 V CB 0.144 31.974 31.823 0.012 0.000 0.916 657 V HN 1.120 nan 8.190 nan 0.000 0.490 658 G N 3.510 112.237 108.800 -0.121 0.000 2.137 658 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.237 658 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.237 658 G C -0.114 174.668 174.900 -0.196 0.000 1.002 658 G CA 0.158 45.144 45.100 -0.192 0.000 0.702 658 G HN 1.336 nan 8.290 nan 0.000 0.515 659 Y N 0.924 121.193 120.300 -0.052 0.000 2.550 659 Y HA 0.520 5.070 4.550 -0.000 0.000 0.343 659 Y C 1.056 176.936 175.900 -0.034 0.000 1.245 659 Y CA -0.478 57.590 58.100 -0.054 0.000 1.462 659 Y CB -0.071 38.332 38.460 -0.095 0.000 1.340 659 Y HN 0.485 nan 8.280 nan 0.000 0.604 660 T N -0.854 113.783 114.554 0.138 0.000 2.847 660 T HA 0.180 4.530 4.350 -0.000 0.000 0.279 660 T C 0.786 175.611 174.700 0.208 0.000 0.984 660 T CA -0.588 61.569 62.100 0.095 0.000 0.988 660 T CB 1.206 70.112 68.868 0.064 0.000 1.040 660 T HN 0.732 nan 8.240 nan 0.000 0.528 661 E N 0.450 120.729 120.200 0.133 0.000 2.077 661 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 661 E C 1.977 178.639 176.600 0.103 0.000 0.989 661 E CA 1.248 57.729 56.400 0.135 0.000 0.800 661 E CB -0.315 29.434 29.700 0.083 0.000 0.746 661 E HN 0.794 nan 8.360 nan 0.000 0.452 662 K N 0.687 121.134 120.400 0.078 0.000 2.063 662 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 662 K C 2.170 178.813 176.600 0.073 0.000 1.048 662 K CA 1.470 57.794 56.287 0.063 0.000 0.928 662 K CB 0.019 32.548 32.500 0.049 0.000 0.713 662 K HN 0.085 nan 8.250 nan 0.000 0.442 663 Q N -0.162 119.693 119.800 0.092 0.000 2.124 663 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 663 Q C 2.229 178.260 176.000 0.052 0.000 0.977 663 Q CA 1.540 57.396 55.803 0.087 0.000 0.850 663 Q CB -0.079 28.723 28.738 0.106 0.000 0.901 663 Q HN 0.256 nan 8.270 nan 0.000 0.429 664 R N 0.752 121.264 120.500 0.019 0.000 2.066 664 R HA -0.146 4.194 4.340 -0.000 0.000 0.232 664 R C 2.317 178.635 176.300 0.029 0.000 1.131 664 R CA 1.479 57.522 56.100 -0.096 0.000 0.955 664 R CB -0.102 30.110 30.300 -0.145 0.000 0.851 664 R HN 0.089 nan 8.270 nan 0.000 0.432 665 R N 0.362 120.887 120.500 0.043 0.000 2.091 665 R HA -0.168 4.172 4.340 -0.000 0.000 0.238 665 R C 1.373 177.701 176.300 0.047 0.000 1.136 665 R CA 2.288 58.411 56.100 0.039 0.000 0.959 665 R CB -0.215 30.106 30.300 0.035 0.000 0.856 665 R HN 0.253 nan 8.270 nan 0.000 0.437 666 D N -0.302 120.138 120.400 0.066 0.000 2.117 666 D HA -0.157 4.483 4.640 -0.000 0.000 0.198 666 D C 1.563 177.915 176.300 0.087 0.000 0.982 666 D CA 1.018 55.056 54.000 0.064 0.000 0.828 666 D CB -0.354 40.488 40.800 0.070 0.000 0.967 666 D HN 0.182 nan 8.370 nan 0.000 0.464 667 F N 0.882 120.805 119.950 -0.046 0.000 2.095 667 F HA -0.192 4.335 4.527 -0.000 0.000 0.298 667 F C 2.021 177.782 175.800 -0.065 0.000 1.104 667 F CA 1.084 59.049 58.000 -0.058 0.000 1.232 667 F CB -0.147 38.796 39.000 -0.095 0.000 0.987 667 F HN -0.113 nan 8.300 nan 0.000 0.475 668 L N 0.055 121.329 121.223 0.086 0.000 2.217 668 L HA 0.002 4.342 4.340 -0.000 0.000 0.211 668 L C 2.744 179.568 176.870 -0.076 0.000 1.107 668 L CA 1.650 56.473 54.840 -0.029 0.000 0.783 668 L CB -1.602 40.452 42.059 -0.009 0.000 0.919 668 L HN 0.246 nan 8.230 nan 0.000 0.442 669 G N -1.089 107.684 108.800 -0.046 0.000 2.422 669 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.218 669 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.218 669 G C 1.510 176.356 174.900 -0.089 0.000 1.146 669 G CA 0.757 45.827 45.100 -0.050 0.000 0.769 669 G HN 0.484 nan 8.290 nan 0.000 0.547 670 E N 0.648 120.776 120.200 -0.120 0.000 2.058 670 E HA -0.096 4.254 4.350 -0.000 0.000 0.194 670 E C 2.725 179.209 176.600 -0.194 0.000 0.997 670 E CA 1.197 57.502 56.400 -0.158 0.000 0.801 670 E CB -0.324 29.256 29.700 -0.201 0.000 0.746 670 E HN 0.310 nan 8.360 nan 0.000 0.450 671 A N 0.534 123.217 122.820 -0.229 0.000 1.940 671 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 671 A C 2.387 179.881 177.584 -0.150 0.000 1.176 671 A CA 1.845 53.763 52.037 -0.197 0.000 0.631 671 A CB -0.601 18.282 19.000 -0.195 0.000 0.814 671 A HN 0.319 nan 8.150 nan 0.000 0.446 672 S N -0.246 115.382 115.700 -0.120 0.000 2.368 672 S HA -0.112 4.358 4.470 -0.000 0.000 0.225 672 S C 1.797 176.255 174.600 -0.237 0.000 1.030 672 S CA 1.461 59.621 58.200 -0.068 0.000 0.999 672 S CB -0.462 62.737 63.200 -0.002 0.000 0.844 672 S HN 0.558 nan 8.310 nan 0.000 0.459 673 I N 1.366 121.776 120.570 -0.267 0.000 2.163 673 I HA -0.223 3.947 4.170 -0.000 0.000 0.240 673 I C 2.382 178.134 176.117 -0.608 0.000 1.081 673 I CA 1.290 62.343 61.300 -0.413 0.000 1.353 673 I CB -0.356 37.521 38.000 -0.205 0.000 1.054 673 I HN 0.283 nan 8.210 nan 0.000 0.407 674 M N 0.232 119.619 119.600 -0.355 0.000 2.149 674 M HA -0.130 4.350 4.480 -0.000 0.000 0.261 674 M C 2.252 178.362 176.300 -0.317 0.000 1.064 674 M CA 1.946 57.092 55.300 -0.255 0.000 1.102 674 M CB -0.877 31.632 32.600 -0.151 0.000 1.369 674 M HN 0.355 nan 8.290 nan 0.000 0.408 675 G N -0.298 108.322 108.800 -0.300 0.000 2.559 675 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.216 675 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.216 675 G C 1.365 176.079 174.900 -0.310 0.000 1.126 675 G CA 0.268 45.259 45.100 -0.181 0.000 0.778 675 G HN 0.521 nan 8.290 nan 0.000 0.543 676 Q N -0.868 118.449 119.800 -0.806 0.000 2.435 676 Q HA 0.092 4.432 4.340 -0.000 0.000 0.207 676 Q C -0.388 175.214 176.000 -0.663 0.000 0.956 676 Q CA 0.274 55.463 55.803 -1.024 0.000 0.917 676 Q CB 0.210 27.983 28.738 -1.609 0.000 0.997 676 Q HN 0.463 nan 8.270 nan 0.000 0.497 677 F N 0.777 120.667 119.950 -0.101 0.000 2.382 677 F HA 0.249 4.776 4.527 -0.001 0.000 0.361 677 F C -0.342 175.522 175.800 0.107 0.000 1.109 677 F CA -2.151 55.884 58.000 0.059 0.000 1.031 677 F CB 1.013 39.975 39.000 -0.062 0.000 1.234 677 F HN -0.231 nan 8.300 nan 0.000 0.445 678 D N 3.023 123.619 120.400 0.327 0.000 2.472 678 D HA 0.257 4.897 4.640 -0.000 0.000 0.234 678 D C -1.237 175.093 176.300 0.050 0.000 1.088 678 D CA -0.084 53.997 54.000 0.136 0.000 0.882 678 D CB 0.195 41.040 40.800 0.075 0.000 1.037 678 D HN 0.679 nan 8.370 nan 0.000 0.520 679 H N 1.985 121.016 119.070 -0.065 0.000 3.038 679 H HA 0.351 4.907 4.556 0.000 0.000 0.362 679 H C -2.102 173.165 175.328 -0.102 0.000 1.167 679 H CA -1.387 54.555 56.048 -0.177 0.000 1.197 679 H CB 2.102 31.732 29.762 -0.221 0.000 1.840 679 H HN 0.035 nan 8.280 nan 0.000 0.540 680 P HA -0.036 nan 4.420 nan 0.000 0.225 680 P C -0.258 177.029 177.300 -0.023 0.000 1.148 680 P CA 1.171 64.149 63.100 -0.203 0.000 0.779 680 P CB 0.231 31.760 31.700 -0.285 0.000 0.780 681 N N -1.192 117.648 118.700 0.232 0.000 2.282 681 N HA 0.246 4.986 4.740 -0.000 0.000 0.240 681 N C -0.208 175.365 175.510 0.104 0.000 1.182 681 N CA -0.111 53.038 53.050 0.165 0.000 0.874 681 N CB 0.383 38.968 38.487 0.164 0.000 1.126 681 N HN 0.103 nan 8.380 nan 0.000 0.516 682 I N 0.658 121.301 120.570 0.121 0.000 2.509 682 I HA 0.310 4.480 4.170 -0.000 0.000 0.293 682 I C -0.347 175.790 176.117 0.033 0.000 1.020 682 I CA -1.280 60.042 61.300 0.037 0.000 1.088 682 I CB 2.072 40.102 38.000 0.050 0.000 1.267 682 I HN -0.048 nan 8.210 nan 0.000 0.430 683 I N 5.834 126.402 120.570 -0.003 0.000 2.826 683 I HA -0.068 4.102 4.170 -0.000 0.000 0.295 683 I C 0.710 176.831 176.117 0.007 0.000 1.213 683 I CA 0.612 61.905 61.300 -0.011 0.000 1.436 683 I CB 0.114 38.094 38.000 -0.033 0.000 1.348 683 I HN 0.557 nan 8.210 nan 0.000 0.570 684 R N 7.039 127.541 120.500 0.004 0.000 2.234 684 R HA 0.312 4.652 4.340 -0.000 0.000 0.324 684 R C -0.986 175.313 176.300 -0.001 0.000 1.054 684 R CA -0.826 55.279 56.100 0.008 0.000 0.912 684 R CB 0.529 30.831 30.300 0.004 0.000 1.030 684 R HN 0.679 nan 8.270 nan 0.000 0.455 685 L N 4.894 126.113 121.223 -0.007 0.000 2.369 685 L HA 0.098 4.438 4.340 -0.000 0.000 0.279 685 L C 0.752 177.621 176.870 -0.003 0.000 1.108 685 L CA 0.569 55.399 54.840 -0.017 0.000 0.852 685 L CB 1.050 43.086 42.059 -0.037 0.000 1.169 685 L HN 0.741 nan 8.230 nan 0.000 0.452 686 E N 3.752 123.954 120.200 0.002 0.000 2.170 686 E HA 0.252 4.602 4.350 -0.000 0.000 0.191 686 E C 0.757 177.365 176.600 0.014 0.000 0.981 686 E CA 0.816 57.222 56.400 0.009 0.000 0.830 686 E CB 0.254 29.962 29.700 0.013 0.000 0.775 686 E HN 0.866 nan 8.360 nan 0.000 0.470 687 G N -0.348 108.460 108.800 0.012 0.000 2.327 687 G HA2 0.287 4.247 3.960 -0.000 0.000 0.291 687 G HA3 0.287 4.247 3.960 -0.000 0.000 0.291 687 G C -1.249 173.666 174.900 0.025 0.000 1.290 687 G CA -0.327 44.788 45.100 0.025 0.000 0.857 687 G HN 0.146 nan 8.290 nan 0.000 0.520 688 V N -2.779 117.164 119.914 0.049 0.000 3.001 688 V HA 0.927 5.047 4.120 -0.000 0.000 0.314 688 V C -0.469 175.676 176.094 0.086 0.000 1.099 688 V CA -1.161 61.173 62.300 0.057 0.000 0.989 688 V CB 1.720 33.562 31.823 0.031 0.000 1.040 688 V HN 1.125 nan 8.190 nan 0.000 0.434 689 V N 2.418 122.388 119.914 0.092 0.000 2.407 689 V HA 0.579 4.698 4.120 -0.000 0.000 0.291 689 V C 0.903 177.049 176.094 0.086 0.000 1.018 689 V CA 0.575 62.927 62.300 0.086 0.000 0.842 689 V CB 1.150 33.014 31.823 0.068 0.000 0.996 689 V HN 1.228 nan 8.190 nan 0.000 0.426 690 T N 0.147 114.757 114.554 0.093 0.000 2.966 690 T HA 0.152 4.502 4.350 -0.000 0.000 0.254 690 T C 1.088 175.831 174.700 0.072 0.000 0.961 690 T CA -0.216 61.926 62.100 0.071 0.000 0.915 690 T CB 0.131 69.038 68.868 0.066 0.000 1.186 690 T HN 0.439 nan 8.240 nan 0.000 0.505 691 K N 2.120 122.569 120.400 0.080 0.000 2.459 691 K HA 0.215 4.535 4.320 -0.000 0.000 0.193 691 K C 0.701 177.331 176.600 0.049 0.000 1.030 691 K CA 0.456 56.781 56.287 0.063 0.000 1.026 691 K CB 0.227 32.758 32.500 0.053 0.000 0.809 691 K HN 0.577 nan 8.250 nan 0.000 0.504 692 S N 0.084 115.812 115.700 0.048 0.000 2.661 692 S HA 0.529 4.999 4.470 -0.000 0.000 0.285 692 S C -1.061 173.565 174.600 0.044 0.000 1.138 692 S CA -1.089 57.136 58.200 0.042 0.000 0.855 692 S CB 2.320 65.540 63.200 0.033 0.000 1.136 692 S HN -0.068 nan 8.310 nan 0.000 0.484 693 K N 0.631 121.058 120.400 0.045 0.000 2.375 693 K HA 0.634 4.954 4.320 -0.000 0.000 0.249 693 K C -2.845 173.777 176.600 0.038 0.000 0.942 693 K CA -1.920 54.397 56.287 0.050 0.000 0.806 693 K CB 1.055 33.607 32.500 0.087 0.000 1.227 693 K HN 0.481 nan 8.250 nan 0.000 0.430 694 P HA 0.034 nan 4.420 nan 0.000 0.266 694 P C -0.625 176.671 177.300 -0.007 0.000 1.195 694 P CA -0.470 62.639 63.100 0.015 0.000 0.768 694 P CB 0.377 32.080 31.700 0.005 0.000 0.838 695 V N 3.653 123.521 119.914 -0.077 0.000 2.740 695 V HA 0.167 4.286 4.120 -0.000 0.000 0.303 695 V C 0.579 176.686 176.094 0.022 0.000 1.054 695 V CA 0.484 62.740 62.300 -0.072 0.000 1.106 695 V CB 0.022 31.697 31.823 -0.248 0.000 0.957 695 V HN 0.514 nan 8.190 nan 0.000 0.486 696 M N 5.059 124.770 119.600 0.184 0.000 2.501 696 M HA 0.592 5.072 4.480 -0.000 0.000 0.293 696 M C -1.245 175.208 176.300 0.255 0.000 1.192 696 M CA -0.394 55.061 55.300 0.258 0.000 0.886 696 M CB 2.717 35.395 32.600 0.130 0.000 1.710 696 M HN 0.359 nan 8.290 nan 0.000 0.457 697 I N 2.130 122.813 120.570 0.187 0.000 2.378 697 I HA 0.510 4.680 4.170 -0.000 0.000 0.291 697 I C -0.951 175.182 176.117 0.027 0.000 0.992 697 I CA -0.950 60.343 61.300 -0.010 0.000 1.154 697 I CB 1.853 39.708 38.000 -0.243 0.000 1.315 697 I HN 0.303 nan 8.210 nan 0.000 0.448 698 V N 4.968 124.891 119.914 0.016 0.000 2.448 698 V HA 0.565 4.685 4.120 -0.000 0.000 0.295 698 V C 0.193 176.295 176.094 0.012 0.000 1.025 698 V CA -0.403 61.912 62.300 0.025 0.000 0.859 698 V CB 1.776 33.616 31.823 0.028 0.000 0.988 698 V HN 0.887 nan 8.190 nan 0.000 0.431 699 T N 0.619 115.186 114.554 0.022 0.000 2.888 699 T HA 0.632 4.982 4.350 -0.000 0.000 0.288 699 T C -0.259 174.463 174.700 0.036 0.000 1.063 699 T CA -0.864 61.246 62.100 0.017 0.000 1.010 699 T CB 1.814 70.687 68.868 0.009 0.000 1.214 699 T HN 0.822 nan 8.240 nan 0.000 0.533 700 E N 0.331 120.547 120.200 0.027 0.000 2.436 700 E HA 0.064 4.414 4.350 -0.000 0.000 0.262 700 E C -1.181 175.468 176.600 0.081 0.000 1.063 700 E CA -0.712 55.714 56.400 0.044 0.000 0.944 700 E CB 0.202 29.910 29.700 0.012 0.000 0.950 700 E HN 0.601 nan 8.360 nan 0.000 0.444 701 Y N 2.631 122.905 120.300 -0.043 0.000 2.313 701 Y HA 0.237 4.787 4.550 -0.001 0.000 0.332 701 Y C -0.568 175.293 175.900 -0.065 0.000 1.071 701 Y CA -1.202 56.865 58.100 -0.055 0.000 1.169 701 Y CB 1.107 39.545 38.460 -0.035 0.000 1.192 701 Y HN 0.463 nan 8.280 nan 0.000 0.487 702 M N 6.079 125.289 119.600 -0.649 0.000 2.023 702 M HA 0.212 4.692 4.480 -0.000 0.000 0.325 702 M C 0.416 176.245 176.300 -0.785 0.000 0.963 702 M CA -0.433 54.541 55.300 -0.542 0.000 0.928 702 M CB 1.188 33.590 32.600 -0.329 0.000 1.429 702 M HN 0.699 nan 8.290 nan 0.000 0.404 703 E N 1.342 121.134 120.200 -0.679 0.000 2.153 703 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 703 E C 0.868 177.310 176.600 -0.264 0.000 0.988 703 E CA 1.421 57.499 56.400 -0.536 0.000 0.811 703 E CB -0.006 29.577 29.700 -0.195 0.000 0.746 703 E HN 0.668 nan 8.360 nan 0.000 0.466 704 N N -0.446 118.088 118.700 -0.277 0.000 2.280 704 N HA 0.187 4.927 4.740 -0.000 0.000 0.192 704 N C 0.428 175.874 175.510 -0.107 0.000 1.109 704 N CA 0.137 53.047 53.050 -0.235 0.000 0.855 704 N CB 0.923 39.005 38.487 -0.674 0.000 0.974 704 N HN 0.200 nan 8.380 nan 0.000 0.482 705 G N 0.791 109.534 108.800 -0.095 0.000 2.562 705 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.250 705 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.250 705 G C -0.190 174.813 174.900 0.172 0.000 1.269 705 G CA -0.178 44.996 45.100 0.124 0.000 0.919 705 G HN 0.376 nan 8.290 nan 0.000 0.574 706 S N -0.365 115.551 115.700 0.360 0.000 2.576 706 S HA 0.468 4.937 4.470 -0.000 0.000 0.276 706 S C 1.369 176.120 174.600 0.252 0.000 1.339 706 S CA 0.288 58.681 58.200 0.322 0.000 1.039 706 S CB 1.757 65.162 63.200 0.342 0.000 0.902 706 S HN 1.777 nan 8.310 nan 0.000 0.516 707 L N 1.692 123.041 121.223 0.210 0.000 2.093 707 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 707 L C 2.154 179.181 176.870 0.263 0.000 1.085 707 L CA 2.199 57.168 54.840 0.216 0.000 0.755 707 L CB -0.984 41.151 42.059 0.127 0.000 0.904 707 L HN 0.952 nan 8.230 nan 0.000 0.435 708 D N -1.137 119.395 120.400 0.220 0.000 2.097 708 D HA -0.207 4.433 4.640 -0.000 0.000 0.197 708 D C 1.974 178.401 176.300 0.212 0.000 0.984 708 D CA 1.686 55.811 54.000 0.209 0.000 0.826 708 D CB -0.787 40.136 40.800 0.206 0.000 0.973 708 D HN 0.515 nan 8.370 nan 0.000 0.460 709 S N -0.270 115.554 115.700 0.208 0.000 2.383 709 S HA -0.137 4.333 4.470 -0.000 0.000 0.227 709 S C 2.052 176.789 174.600 0.228 0.000 1.026 709 S CA 0.503 58.809 58.200 0.176 0.000 0.981 709 S CB -1.105 62.175 63.200 0.133 0.000 0.818 709 S HN 0.276 nan 8.310 nan 0.000 0.472 710 F N 2.632 122.679 119.950 0.161 0.000 2.075 710 F HA 0.098 4.624 4.527 -0.000 0.000 0.297 710 F C 1.950 177.952 175.800 0.336 0.000 1.113 710 F CA 1.264 59.407 58.000 0.238 0.000 1.218 710 F CB -0.468 38.667 39.000 0.224 0.000 0.984 710 F HN 0.134 nan 8.300 nan 0.000 0.472 711 L N -0.008 121.397 121.223 0.304 0.000 2.131 711 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 711 L C 2.566 179.566 176.870 0.216 0.000 1.092 711 L CA 1.148 56.157 54.840 0.282 0.000 0.759 711 L CB -0.648 41.567 42.059 0.259 0.000 0.903 711 L HN 0.078 nan 8.230 nan 0.000 0.435 712 R N 0.247 120.826 120.500 0.131 0.000 2.152 712 R HA -0.145 4.194 4.340 -0.000 0.000 0.232 712 R C 2.011 178.266 176.300 -0.074 0.000 1.117 712 R CA 0.957 57.094 56.100 0.060 0.000 0.981 712 R CB -0.140 30.200 30.300 0.066 0.000 0.870 712 R HN 0.372 nan 8.270 nan 0.000 0.451 713 K N -0.482 119.795 120.400 -0.205 0.000 2.432 713 K HA -0.024 4.296 4.320 -0.000 0.000 0.196 713 K C 0.368 176.526 176.600 -0.736 0.000 1.038 713 K CA 0.659 56.654 56.287 -0.488 0.000 0.986 713 K CB 0.303 32.403 32.500 -0.667 0.000 0.782 713 K HN 0.287 nan 8.250 nan 0.000 0.485 714 H N 0.109 119.062 119.070 -0.194 0.000 2.651 714 H HA 0.082 4.638 4.556 -0.000 0.000 0.241 714 H C -0.922 174.190 175.328 -0.361 0.000 1.225 714 H CA -0.844 55.011 56.048 -0.321 0.000 0.942 714 H CB -0.099 29.361 29.762 -0.502 0.000 1.996 714 H HN 0.094 nan 8.280 nan 0.000 0.600 715 D N 1.203 121.424 120.400 -0.298 0.000 2.520 715 D HA 0.099 4.739 4.640 -0.000 0.000 0.243 715 D C 1.069 176.859 176.300 -0.850 0.000 1.160 715 D CA 1.134 54.763 54.000 -0.619 0.000 0.877 715 D CB 0.431 41.038 40.800 -0.321 0.000 1.150 715 D HN 0.525 nan 8.370 nan 0.000 0.494 716 A N 3.706 125.555 122.820 -1.619 0.000 2.847 716 A HA -0.305 4.015 4.320 -0.000 0.000 0.263 716 A C 1.306 178.643 177.584 -0.412 0.000 1.391 716 A CA 1.688 53.241 52.037 -0.808 0.000 0.866 716 A CB -2.116 16.641 19.000 -0.404 0.000 1.057 716 A HN 0.738 nan 8.150 nan 0.000 0.673 717 Q N -1.987 117.540 119.800 -0.454 0.000 2.319 717 Q HA 0.363 4.703 4.340 -0.000 0.000 0.209 717 Q C -0.226 175.526 176.000 -0.413 0.000 0.884 717 Q CA 0.144 55.702 55.803 -0.408 0.000 0.938 717 Q CB 0.411 28.824 28.738 -0.542 0.000 1.098 717 Q HN 0.737 nan 8.270 nan 0.000 0.517 718 F N 0.712 120.782 119.950 0.199 0.000 2.440 718 F HA 0.260 4.787 4.527 -0.001 0.000 0.328 718 F C 1.035 176.916 175.800 0.135 0.000 1.070 718 F CA -1.231 56.866 58.000 0.161 0.000 1.011 718 F CB 0.923 40.027 39.000 0.173 0.000 1.226 718 F HN -0.202 nan 8.300 nan 0.000 0.491 719 T N -1.754 112.979 114.554 0.299 0.000 2.828 719 T HA 0.275 4.625 4.350 -0.000 0.000 0.290 719 T C 1.083 175.874 174.700 0.151 0.000 1.019 719 T CA -0.758 61.445 62.100 0.173 0.000 1.031 719 T CB 1.030 69.967 68.868 0.115 0.000 1.001 719 T HN 0.322 nan 8.240 nan 0.000 0.531 720 V N 1.520 121.496 119.914 0.102 0.000 2.332 720 V HA -0.152 3.968 4.120 -0.000 0.000 0.248 720 V C 2.614 178.734 176.094 0.043 0.000 1.055 720 V CA 1.454 63.794 62.300 0.066 0.000 1.038 720 V CB -0.848 31.004 31.823 0.049 0.000 0.651 720 V HN 0.790 nan 8.190 nan 0.000 0.450 721 I N -0.222 120.375 120.570 0.044 0.000 2.286 721 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 721 I C 2.578 178.703 176.117 0.014 0.000 1.115 721 I CA 1.625 62.940 61.300 0.026 0.000 1.392 721 I CB -1.127 36.888 38.000 0.026 0.000 1.065 721 I HN 0.476 nan 8.210 nan 0.000 0.418 722 Q N 0.283 120.100 119.800 0.029 0.000 2.084 722 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 722 Q C 2.435 178.392 176.000 -0.073 0.000 0.978 722 Q CA 1.288 57.080 55.803 -0.017 0.000 0.844 722 Q CB -0.098 28.651 28.738 0.018 0.000 0.898 722 Q HN 0.483 nan 8.270 nan 0.000 0.426 723 L N -0.223 120.974 121.223 -0.043 0.000 2.093 723 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 723 L C 2.325 179.159 176.870 -0.059 0.000 1.085 723 L CA 0.648 55.436 54.840 -0.087 0.000 0.755 723 L CB -0.435 41.572 42.059 -0.088 0.000 0.904 723 L HN 0.094 nan 8.230 nan 0.000 0.435 724 V N 0.301 120.200 119.914 -0.025 0.000 2.407 724 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 724 V C 2.637 178.728 176.094 -0.004 0.000 1.055 724 V CA 1.934 64.231 62.300 -0.005 0.000 1.049 724 V CB -1.201 30.625 31.823 0.007 0.000 0.662 724 V HN 0.569 nan 8.190 nan 0.000 0.455 725 G N -0.577 108.211 108.800 -0.021 0.000 2.418 725 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.217 725 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.217 725 G C 1.617 176.497 174.900 -0.033 0.000 1.158 725 G CA 1.162 46.246 45.100 -0.026 0.000 0.771 725 G HN 0.426 nan 8.290 nan 0.000 0.545 726 M N -0.160 119.404 119.600 -0.059 0.000 2.080 726 M HA 0.000 4.480 4.480 -0.000 0.000 0.260 726 M C 2.604 178.901 176.300 -0.005 0.000 1.068 726 M CA 1.248 56.512 55.300 -0.060 0.000 1.109 726 M CB -0.463 32.077 32.600 -0.100 0.000 1.342 726 M HN 0.144 nan 8.290 nan 0.000 0.405 727 L N -0.786 120.445 121.223 0.014 0.000 2.083 727 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 727 L C 2.820 179.794 176.870 0.174 0.000 1.083 727 L CA 1.022 55.922 54.840 0.100 0.000 0.752 727 L CB -0.664 41.444 42.059 0.080 0.000 0.899 727 L HN 0.299 nan 8.230 nan 0.000 0.433 728 R N 0.526 121.080 120.500 0.090 0.000 2.081 728 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 728 R C 2.133 178.463 176.300 0.051 0.000 1.131 728 R CA 1.621 57.760 56.100 0.065 0.000 0.960 728 R CB -0.710 29.608 30.300 0.030 0.000 0.856 728 R HN 0.413 nan 8.270 nan 0.000 0.436 729 G N 1.056 109.877 108.800 0.036 0.000 2.418 729 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 729 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 729 G C 1.686 176.606 174.900 0.034 0.000 1.158 729 G CA 0.769 45.885 45.100 0.026 0.000 0.771 729 G HN 0.305 nan 8.290 nan 0.000 0.545 730 I N 1.391 122.001 120.570 0.067 0.000 2.179 730 I HA -0.171 3.999 4.170 -0.000 0.000 0.242 730 I C 3.298 179.441 176.117 0.044 0.000 1.088 730 I CA 1.054 62.407 61.300 0.087 0.000 1.357 730 I CB -0.220 37.895 38.000 0.191 0.000 1.051 730 I HN 0.237 nan 8.210 nan 0.000 0.409 731 A N -0.430 122.442 122.820 0.087 0.000 1.933 731 A HA -0.245 4.074 4.320 -0.000 0.000 0.218 731 A C 2.482 179.953 177.584 -0.189 0.000 1.175 731 A CA 2.259 54.190 52.037 -0.177 0.000 0.628 731 A CB -0.793 18.083 19.000 -0.205 0.000 0.814 731 A HN 0.402 nan 8.150 nan 0.000 0.444 732 S N -0.718 114.937 115.700 -0.075 0.000 2.368 732 S HA -0.017 4.453 4.470 -0.000 0.000 0.224 732 S C 2.062 176.543 174.600 -0.197 0.000 1.029 732 S CA 1.651 59.830 58.200 -0.034 0.000 0.988 732 S CB -0.684 62.580 63.200 0.107 0.000 0.838 732 S HN 0.697 nan 8.310 nan 0.000 0.462 733 G N 1.656 110.331 108.800 -0.209 0.000 2.446 733 G HA2 -0.187 3.772 3.960 -0.000 0.000 0.217 733 G HA3 -0.187 3.772 3.960 -0.000 0.000 0.217 733 G C 1.454 176.070 174.900 -0.473 0.000 1.168 733 G CA 1.077 45.936 45.100 -0.402 0.000 0.771 733 G HN 0.422 nan 8.290 nan 0.000 0.551 734 M N 0.456 119.734 119.600 -0.537 0.000 2.229 734 M HA 0.057 4.537 4.480 -0.000 0.000 0.264 734 M C 2.316 178.115 176.300 -0.835 0.000 1.063 734 M CA 0.803 55.571 55.300 -0.885 0.000 1.114 734 M CB -0.775 30.839 32.600 -1.644 0.000 1.387 734 M HN 0.171 nan 8.290 nan 0.000 0.420 735 K N -0.263 119.815 120.400 -0.537 0.000 2.057 735 K HA -0.208 4.112 4.320 -0.000 0.000 0.207 735 K C 2.063 178.583 176.600 -0.134 0.000 1.049 735 K CA 1.467 57.648 56.287 -0.177 0.000 0.931 735 K CB -0.477 32.000 32.500 -0.039 0.000 0.714 735 K HN 0.287 nan 8.250 nan 0.000 0.440 736 Y N 1.636 121.706 120.300 -0.383 0.000 2.163 736 Y HA -0.130 4.420 4.550 0.000 0.000 0.288 736 Y C 2.134 177.837 175.900 -0.328 0.000 1.136 736 Y CA 1.262 59.159 58.100 -0.339 0.000 1.147 736 Y CB -0.420 37.713 38.460 -0.545 0.000 0.987 736 Y HN -0.032 nan 8.280 nan 0.000 0.509 737 L N -0.431 120.482 121.223 -0.518 0.000 2.012 737 L HA -0.280 4.060 4.340 -0.000 0.000 0.210 737 L C 2.689 179.362 176.870 -0.329 0.000 1.073 737 L CA 1.910 56.374 54.840 -0.625 0.000 0.748 737 L CB -0.967 40.802 42.059 -0.483 0.000 0.891 737 L HN 0.343 nan 8.230 nan 0.000 0.431 738 S N -1.180 114.394 115.700 -0.209 0.000 2.368 738 S HA -0.202 4.268 4.470 -0.000 0.000 0.225 738 S C 1.594 176.159 174.600 -0.058 0.000 1.030 738 S CA 1.279 59.452 58.200 -0.045 0.000 0.999 738 S CB -0.473 62.801 63.200 0.123 0.000 0.844 738 S HN 0.331 nan 8.310 nan 0.000 0.459 739 D N 1.202 121.541 120.400 -0.102 0.000 2.221 739 D HA 0.016 4.655 4.640 -0.000 0.000 0.204 739 D C 1.534 177.760 176.300 -0.123 0.000 0.982 739 D CA 0.961 54.915 54.000 -0.077 0.000 0.857 739 D CB -0.193 40.578 40.800 -0.048 0.000 0.934 739 D HN 0.354 nan 8.370 nan 0.000 0.475 740 M N -1.182 118.279 119.600 -0.231 0.000 2.495 740 M HA 0.205 4.685 4.480 -0.000 0.000 0.237 740 M C 1.239 177.528 176.300 -0.018 0.000 1.131 740 M CA 0.367 55.571 55.300 -0.160 0.000 1.032 740 M CB 0.158 32.618 32.600 -0.233 0.000 1.513 740 M HN 0.106 nan 8.290 nan 0.000 0.488 741 G N 0.803 109.594 108.800 -0.015 0.000 2.143 741 G HA2 -0.315 3.644 3.960 -0.000 0.000 0.249 741 G HA3 -0.315 3.644 3.960 -0.000 0.000 0.249 741 G C -0.157 174.778 174.900 0.058 0.000 0.981 741 G CA -0.027 45.086 45.100 0.023 0.000 0.665 741 G HN 0.544 nan 8.290 nan 0.000 0.528 742 Y N 1.042 121.292 120.300 -0.083 0.000 2.350 742 Y HA 0.527 5.077 4.550 -0.000 0.000 0.340 742 Y C 0.320 176.174 175.900 -0.076 0.000 1.006 742 Y CA -0.734 57.320 58.100 -0.078 0.000 1.166 742 Y CB 1.275 39.650 38.460 -0.141 0.000 1.168 742 Y HN 0.125 nan 8.280 nan 0.000 0.502 743 V N 7.172 126.812 119.914 -0.456 0.000 2.383 743 V HA 0.041 4.160 4.120 -0.000 0.000 0.275 743 V C 1.134 176.899 176.094 -0.548 0.000 1.036 743 V CA -0.406 61.712 62.300 -0.303 0.000 0.889 743 V CB 0.901 32.637 31.823 -0.145 0.000 0.985 743 V HN 0.904 nan 8.190 nan 0.000 0.459 744 H N 5.487 124.383 119.070 -0.290 0.000 2.326 744 H HA -0.026 4.530 4.556 -0.000 0.000 0.301 744 H C 1.598 176.825 175.328 -0.169 0.000 1.081 744 H CA 2.107 58.051 56.048 -0.173 0.000 1.334 744 H CB 0.372 30.146 29.762 0.021 0.000 1.385 744 H HN 0.741 nan 8.280 nan 0.000 0.504 745 R N -0.983 119.601 120.500 0.141 0.000 3.749 745 R HA -0.180 4.160 4.340 -0.000 0.000 0.476 745 R C -0.316 176.103 176.300 0.200 0.000 0.814 745 R CA 1.344 57.491 56.100 0.078 0.000 1.494 745 R CB -1.530 28.567 30.300 -0.339 0.000 2.164 745 R HN 0.333 nan 8.270 nan 0.000 0.473 746 D N 0.405 121.031 120.400 0.377 0.000 2.940 746 D HA 0.152 4.791 4.640 -0.000 0.000 0.366 746 D C -1.092 175.223 176.300 0.024 0.000 1.446 746 D CA -0.419 53.702 54.000 0.201 0.000 0.780 746 D CB 0.394 41.257 40.800 0.106 0.000 1.206 746 D HN 0.060 nan 8.370 nan 0.000 0.454 747 L N 1.609 122.786 121.223 -0.077 0.000 2.385 747 L HA 0.658 4.998 4.340 -0.000 0.000 0.281 747 L C -0.661 176.131 176.870 -0.130 0.000 1.106 747 L CA 0.129 54.787 54.840 -0.304 0.000 0.856 747 L CB 0.211 42.169 42.059 -0.168 0.000 1.186 747 L HN 0.171 nan 8.230 nan 0.000 0.453 748 A N 4.019 126.682 122.820 -0.263 0.000 2.604 748 A HA 0.723 5.043 4.320 -0.000 0.000 0.295 748 A C 0.558 178.072 177.584 -0.117 0.000 1.067 748 A CA -0.173 51.636 52.037 -0.379 0.000 0.683 748 A CB 0.813 19.078 19.000 -1.225 0.000 1.281 748 A HN 1.016 nan 8.150 nan 0.000 0.407 749 A N 0.951 123.817 122.820 0.077 0.000 1.978 749 A HA -0.154 4.166 4.320 -0.000 0.000 0.220 749 A C 1.946 179.593 177.584 0.106 0.000 1.170 749 A CA 1.954 54.056 52.037 0.108 0.000 0.636 749 A CB -0.589 18.522 19.000 0.184 0.000 0.810 749 A HN 1.033 nan 8.150 nan 0.000 0.448 750 R N -0.848 119.696 120.500 0.073 0.000 2.189 750 R HA -0.019 4.320 4.340 -0.000 0.000 0.223 750 R C 0.472 176.937 176.300 0.275 0.000 1.092 750 R CA 1.464 57.653 56.100 0.149 0.000 0.989 750 R CB -0.457 29.893 30.300 0.083 0.000 0.876 750 R HN 0.312 nan 8.270 nan 0.000 0.457 751 N N 0.544 119.301 118.700 0.096 0.000 2.268 751 N HA 0.141 4.881 4.740 -0.000 0.000 0.204 751 N C -0.620 174.873 175.510 -0.029 0.000 1.124 751 N CA 0.202 53.247 53.050 -0.007 0.000 0.838 751 N CB 0.505 38.912 38.487 -0.134 0.000 0.994 751 N HN 0.146 nan 8.380 nan 0.000 0.489 752 I N 1.467 122.080 120.570 0.072 0.000 2.377 752 I HA 0.344 4.514 4.170 -0.000 0.000 0.293 752 I C 0.291 176.476 176.117 0.114 0.000 0.987 752 I CA -0.641 60.685 61.300 0.043 0.000 1.185 752 I CB 1.440 39.454 38.000 0.022 0.000 1.341 752 I HN -0.228 nan 8.210 nan 0.000 0.455 753 L N 6.364 127.624 121.223 0.062 0.000 2.334 753 L HA 0.618 4.957 4.340 -0.000 0.000 0.272 753 L C -0.363 176.464 176.870 -0.071 0.000 1.020 753 L CA -0.697 54.159 54.840 0.027 0.000 0.812 753 L CB 2.633 44.687 42.059 -0.009 0.000 1.264 753 L HN 0.473 nan 8.230 nan 0.000 0.439 754 I N 2.238 122.718 120.570 -0.150 0.000 2.533 754 I HA 0.336 4.506 4.170 -0.000 0.000 0.290 754 I C -0.832 175.097 176.117 -0.313 0.000 1.056 754 I CA -0.512 60.639 61.300 -0.248 0.000 1.057 754 I CB 1.742 39.536 38.000 -0.344 0.000 1.240 754 I HN 0.752 nan 8.210 nan 0.000 0.423 755 N N 3.870 122.411 118.700 -0.264 0.000 2.566 755 N HA 0.220 4.959 4.740 -0.000 0.000 0.299 755 N C 0.799 176.169 175.510 -0.233 0.000 1.277 755 N CA 0.055 52.957 53.050 -0.247 0.000 0.965 755 N CB 0.485 38.866 38.487 -0.176 0.000 1.142 755 N HN 0.549 nan 8.380 nan 0.000 0.596 756 S N -1.169 114.435 115.700 -0.159 0.000 2.442 756 S HA -0.132 4.338 4.470 -0.000 0.000 0.236 756 S C 0.584 175.135 174.600 -0.083 0.000 1.007 756 S CA 1.054 59.194 58.200 -0.101 0.000 0.965 756 S CB -0.926 62.248 63.200 -0.043 0.000 0.773 756 S HN 0.696 nan 8.310 nan 0.000 0.504 757 N N 1.137 119.781 118.700 -0.093 0.000 2.235 757 N HA 0.480 5.220 4.740 -0.000 0.000 0.209 757 N C -0.243 175.206 175.510 -0.102 0.000 1.122 757 N CA 0.197 53.203 53.050 -0.073 0.000 0.845 757 N CB 0.231 38.683 38.487 -0.057 0.000 1.004 757 N HN 0.215 nan 8.380 nan 0.000 0.499 758 L N -1.260 119.866 121.223 -0.162 0.000 4.560 758 L HA -0.195 4.145 4.340 -0.000 0.000 0.415 758 L C -0.592 176.173 176.870 -0.176 0.000 1.123 758 L CA -0.087 54.624 54.840 -0.215 0.000 0.991 758 L CB -2.114 39.823 42.059 -0.203 0.000 2.127 758 L HN -0.013 nan 8.230 nan 0.000 0.765 759 V N 0.330 120.158 119.914 -0.143 0.000 2.521 759 V HA 0.093 4.213 4.120 -0.000 0.000 0.286 759 V C 0.874 176.898 176.094 -0.116 0.000 1.034 759 V CA 0.025 62.259 62.300 -0.109 0.000 1.045 759 V CB 1.259 33.029 31.823 -0.088 0.000 0.974 759 V HN 0.322 nan 8.190 nan 0.000 0.480 760 C N 5.953 125.201 119.300 -0.086 0.000 2.358 760 C HA 0.635 5.095 4.460 -0.000 0.000 0.342 760 C C 0.237 175.201 174.990 -0.043 0.000 1.234 760 C CA -1.002 57.974 59.018 -0.070 0.000 1.969 760 C CB 0.477 28.186 27.740 -0.051 0.000 2.346 760 C HN 0.866 nan 8.230 nan 0.000 0.525 761 K N 2.038 122.413 120.400 -0.042 0.000 2.513 761 K HA 0.462 4.782 4.320 -0.000 0.000 0.251 761 K C -1.306 175.269 176.600 -0.041 0.000 0.939 761 K CA -0.582 55.685 56.287 -0.032 0.000 0.793 761 K CB 2.023 34.502 32.500 -0.034 0.000 1.241 761 K HN 0.396 nan 8.250 nan 0.000 0.431 762 V N 2.639 122.520 119.914 -0.054 0.000 2.585 762 V HA 0.090 4.210 4.120 -0.000 0.000 0.296 762 V C 0.108 176.160 176.094 -0.069 0.000 1.035 762 V CA 0.488 62.745 62.300 -0.073 0.000 1.084 762 V CB 0.878 32.641 31.823 -0.100 0.000 0.953 762 V HN 0.827 nan 8.190 nan 0.000 0.483 763 S N 2.753 118.391 115.700 -0.105 0.000 2.851 763 S HA 0.683 5.153 4.470 -0.000 0.000 0.313 763 S C -1.138 173.281 174.600 -0.302 0.000 1.163 763 S CA -0.745 57.309 58.200 -0.243 0.000 0.850 763 S CB 2.140 65.133 63.200 -0.344 0.000 1.245 763 S HN 0.820 nan 8.310 nan 0.000 0.558 764 D N -0.245 119.782 120.400 -0.622 0.000 2.548 764 D HA 0.353 4.992 4.640 -0.000 0.000 0.214 764 D C -1.276 174.663 176.300 -0.603 0.000 1.345 764 D CA -0.421 53.284 54.000 -0.492 0.000 0.945 764 D CB 0.424 41.060 40.800 -0.274 0.000 1.499 764 D HN 0.266 nan 8.370 nan 0.000 0.579 765 F N 1.977 121.972 119.950 0.076 0.000 2.727 765 F HA 0.480 5.007 4.527 -0.001 0.000 0.302 765 F C 1.746 177.578 175.800 0.054 0.000 1.097 765 F CA 0.372 58.424 58.000 0.087 0.000 1.330 765 F CB 0.014 39.104 39.000 0.151 0.000 1.084 765 F HN 0.581 nan 8.300 nan 0.000 0.578 766 G N 0.653 109.504 108.800 0.086 0.000 2.828 766 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.463 766 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.463 766 G C -0.869 174.074 174.900 0.072 0.000 1.394 766 G CA -0.628 44.509 45.100 0.061 0.000 0.862 766 G HN 0.194 nan 8.290 nan 0.000 0.540 788 I N 1.260 121.954 120.570 0.206 0.000 2.151 788 I HA -0.222 3.948 4.170 -0.000 0.000 0.243 788 I C 2.322 178.435 176.117 -0.006 0.000 1.080 788 I CA 1.335 62.670 61.300 0.058 0.000 1.339 788 I CB -0.676 37.307 38.000 -0.028 0.000 1.039 788 I HN 0.370 nan 8.210 nan 0.000 0.409 789 R N -0.775 119.696 120.500 -0.048 0.000 2.200 789 R HA -0.170 4.170 4.340 -0.000 0.000 0.234 789 R C 1.819 177.936 176.300 -0.304 0.000 1.127 789 R CA 1.151 57.023 56.100 -0.380 0.000 0.989 789 R CB -0.117 29.688 30.300 -0.827 0.000 0.869 789 R HN 0.479 nan 8.270 nan 0.000 0.459 790 W N 0.045 121.440 121.300 0.158 0.000 3.220 790 W HA 0.201 4.861 4.660 -0.000 0.000 0.328 790 W C -0.128 176.556 176.519 0.275 0.000 1.205 790 W CA -0.179 57.314 57.345 0.247 0.000 1.773 790 W CB 0.466 30.047 29.460 0.201 0.000 1.086 790 W HN -0.141 nan 8.180 nan 0.000 0.622 791 T N 1.449 116.169 114.554 0.276 0.000 2.875 791 T HA 0.196 4.546 4.350 -0.000 0.000 0.284 791 T C 0.647 175.113 174.700 -0.390 0.000 0.995 791 T CA -0.180 61.957 62.100 0.061 0.000 1.060 791 T CB 1.996 70.894 68.868 0.050 0.000 0.967 791 T HN -0.106 nan 8.240 nan 0.000 0.476 792 S N 3.414 118.752 115.700 -0.604 0.000 2.584 792 S HA 0.172 4.642 4.470 -0.000 0.000 0.270 792 S C -1.710 172.324 174.600 -0.944 0.000 1.346 792 S CA -1.042 56.386 58.200 -1.286 0.000 1.018 792 S CB 0.423 63.212 63.200 -0.685 0.000 0.899 792 S HN 0.357 nan 8.310 nan 0.000 0.542 793 P HA -0.153 nan 4.420 nan 0.000 0.215 793 P C 1.664 178.743 177.300 -0.368 0.000 1.153 793 P CA 1.404 64.166 63.100 -0.563 0.000 0.853 793 P CB -0.137 31.294 31.700 -0.449 0.000 0.788 794 E N 0.543 120.535 120.200 -0.347 0.000 2.150 794 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 794 E C 1.861 178.174 176.600 -0.477 0.000 0.985 794 E CA 1.666 57.916 56.400 -0.250 0.000 0.814 794 E CB -1.250 28.347 29.700 -0.172 0.000 0.752 794 E HN 0.152 nan 8.360 nan 0.000 0.466 795 A N 1.460 123.910 122.820 -0.617 0.000 1.968 795 A HA 0.019 4.339 4.320 -0.000 0.000 0.217 795 A C 2.400 179.616 177.584 -0.613 0.000 1.169 795 A CA 0.995 52.469 52.037 -0.938 0.000 0.638 795 A CB -0.555 17.642 19.000 -1.339 0.000 0.812 795 A HN 0.238 nan 8.150 nan 0.000 0.446 796 I N -0.334 119.992 120.570 -0.407 0.000 2.252 796 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 796 I C 2.935 178.968 176.117 -0.139 0.000 1.102 796 I CA 1.044 62.209 61.300 -0.226 0.000 1.385 796 I CB -0.242 37.631 38.000 -0.212 0.000 1.064 796 I HN 0.346 nan 8.210 nan 0.000 0.414 797 A N 0.495 123.247 122.820 -0.112 0.000 1.898 797 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 797 A C 1.572 179.240 177.584 0.140 0.000 1.181 797 A CA 1.837 53.889 52.037 0.026 0.000 0.620 797 A CB -0.452 18.605 19.000 0.095 0.000 0.819 797 A HN 0.717 nan 8.150 nan 0.000 0.442 798 Y N -4.904 115.317 120.300 -0.131 0.000 2.892 798 Y HA 0.537 5.087 4.550 -0.000 0.000 0.242 798 Y C 0.243 176.092 175.900 -0.085 0.000 1.080 798 Y CA -0.561 57.487 58.100 -0.087 0.000 1.147 798 Y CB -0.235 38.183 38.460 -0.070 0.000 1.229 798 Y HN 0.190 nan 8.280 nan 0.000 0.633 799 R N 0.084 120.405 120.500 -0.299 0.000 3.641 799 R HA -0.218 4.122 4.340 -0.000 0.000 0.286 799 R C -0.404 175.656 176.300 -0.399 0.000 1.153 799 R CA 0.996 56.948 56.100 -0.247 0.000 0.775 799 R CB -1.189 29.157 30.300 0.077 0.000 1.215 799 R HN 0.292 nan 8.270 nan 0.000 0.474 800 K N 1.502 121.419 120.400 -0.804 0.000 2.127 800 K HA 0.189 4.509 4.320 -0.000 0.000 0.261 800 K C -0.980 175.308 176.600 -0.521 0.000 1.129 800 K CA 0.121 55.998 56.287 -0.683 0.000 0.993 800 K CB -0.091 31.824 32.500 -0.976 0.000 1.410 800 K HN 0.059 nan 8.250 nan 0.000 0.380 801 F N 2.253 122.087 119.950 -0.192 0.000 2.405 801 F HA 0.361 4.888 4.527 -0.000 0.000 0.355 801 F C 0.973 176.719 175.800 -0.091 0.000 1.121 801 F CA -0.117 57.810 58.000 -0.122 0.000 1.112 801 F CB 1.487 40.424 39.000 -0.105 0.000 1.126 801 F HN 0.464 nan 8.300 nan 0.000 0.481 802 T N -1.795 112.817 114.554 0.095 0.000 2.812 802 T HA 0.277 4.627 4.350 -0.000 0.000 0.294 802 T C 0.703 175.458 174.700 0.092 0.000 1.159 802 T CA -0.734 61.402 62.100 0.061 0.000 1.008 802 T CB 1.405 70.283 68.868 0.016 0.000 1.289 802 T HN 0.228 nan 8.240 nan 0.000 0.514 803 S N 0.121 115.871 115.700 0.083 0.000 2.419 803 S HA -0.009 4.461 4.470 -0.000 0.000 0.233 803 S C 2.291 176.955 174.600 0.106 0.000 1.016 803 S CA 1.112 59.396 58.200 0.140 0.000 0.974 803 S CB -0.849 62.441 63.200 0.149 0.000 0.786 803 S HN 0.891 nan 8.310 nan 0.000 0.492 804 A N 1.569 124.415 122.820 0.044 0.000 2.067 804 A HA -0.048 4.272 4.320 -0.000 0.000 0.219 804 A C 2.269 179.907 177.584 0.089 0.000 1.158 804 A CA 1.552 53.599 52.037 0.016 0.000 0.661 804 A CB -0.617 18.386 19.000 0.006 0.000 0.801 804 A HN 0.601 nan 8.150 nan 0.000 0.452 805 S N -0.113 115.647 115.700 0.099 0.000 2.436 805 S HA -0.112 4.358 4.470 -0.000 0.000 0.228 805 S C 1.280 176.042 174.600 0.270 0.000 1.014 805 S CA 1.078 59.356 58.200 0.131 0.000 0.950 805 S CB -0.332 62.860 63.200 -0.013 0.000 0.784 805 S HN 0.447 nan 8.310 nan 0.000 0.504 806 D N 1.698 122.265 120.400 0.278 0.000 2.178 806 D HA -0.002 4.638 4.640 -0.000 0.000 0.202 806 D C 2.006 178.569 176.300 0.438 0.000 0.974 806 D CA 0.673 54.905 54.000 0.388 0.000 0.841 806 D CB -0.404 40.661 40.800 0.442 0.000 0.953 806 D HN 0.303 nan 8.370 nan 0.000 0.478 807 V N 0.770 120.779 119.914 0.158 0.000 2.427 807 V HA -0.187 3.933 4.120 -0.000 0.000 0.248 807 V C 2.145 178.364 176.094 0.208 0.000 1.051 807 V CA 1.146 63.381 62.300 -0.109 0.000 1.048 807 V CB -0.408 31.161 31.823 -0.423 0.000 0.666 807 V HN 0.409 nan 8.190 nan 0.000 0.456 808 W N 1.094 122.477 121.300 0.139 0.000 2.335 808 W HA -0.226 4.434 4.660 -0.000 0.000 0.311 808 W C 2.495 179.240 176.519 0.376 0.000 1.213 808 W CA 2.180 59.689 57.345 0.274 0.000 1.274 808 W CB -0.571 29.013 29.460 0.206 0.000 1.148 808 W HN 0.330 nan 8.180 nan 0.000 0.498 809 S N -0.027 116.068 115.700 0.658 0.000 2.370 809 S HA -0.286 4.184 4.470 -0.000 0.000 0.226 809 S C 1.503 176.377 174.600 0.456 0.000 1.033 809 S CA 1.777 60.330 58.200 0.588 0.000 1.011 809 S CB -1.159 62.338 63.200 0.494 0.000 0.852 809 S HN 0.442 nan 8.310 nan 0.000 0.457 810 Y N 2.382 122.871 120.300 0.315 0.000 2.224 810 Y HA -0.096 4.453 4.550 -0.000 0.000 0.289 810 Y C 2.384 178.366 175.900 0.137 0.000 1.146 810 Y CA 1.271 59.518 58.100 0.245 0.000 1.182 810 Y CB -0.908 37.751 38.460 0.332 0.000 0.983 810 Y HN 0.232 nan 8.280 nan 0.000 0.524 811 G N 0.746 109.615 108.800 0.115 0.000 2.442 811 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.219 811 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.219 811 G C 1.546 176.522 174.900 0.127 0.000 1.141 811 G CA 1.228 46.186 45.100 -0.237 0.000 0.763 811 G HN 0.403 nan 8.290 nan 0.000 0.554 812 I N 0.913 121.746 120.570 0.438 0.000 2.226 812 I HA -0.106 4.064 4.170 -0.000 0.000 0.245 812 I C 2.943 179.250 176.117 0.317 0.000 1.100 812 I CA 0.716 62.253 61.300 0.394 0.000 1.374 812 I CB -1.190 36.954 38.000 0.239 0.000 1.057 812 I HN 0.038 nan 8.210 nan 0.000 0.413 813 V N 0.969 121.004 119.914 0.201 0.000 2.343 813 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 813 V C 2.570 178.629 176.094 -0.058 0.000 1.051 813 V CA 1.315 63.666 62.300 0.085 0.000 1.036 813 V CB -0.696 31.077 31.823 -0.083 0.000 0.654 813 V HN 0.316 nan 8.190 nan 0.000 0.451 814 L N -0.453 120.624 121.223 -0.244 0.000 2.042 814 L HA -0.202 4.137 4.340 -0.000 0.000 0.210 814 L C 2.049 178.923 176.870 0.007 0.000 1.076 814 L CA 2.227 56.943 54.840 -0.206 0.000 0.749 814 L CB -0.887 41.009 42.059 -0.272 0.000 0.893 814 L HN 0.529 nan 8.230 nan 0.000 0.432 815 W N 0.749 122.028 121.300 -0.036 0.000 2.358 815 W HA -0.186 4.474 4.660 -0.000 0.000 0.303 815 W C 2.391 178.918 176.519 0.014 0.000 1.208 815 W CA 2.053 59.426 57.345 0.047 0.000 1.274 815 W CB -0.012 29.553 29.460 0.174 0.000 1.138 815 W HN 0.252 nan 8.180 nan 0.000 0.515 816 E N -0.444 119.939 120.200 0.304 0.000 2.077 816 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 816 E C 2.082 178.651 176.600 -0.051 0.000 0.989 816 E CA 1.887 58.382 56.400 0.159 0.000 0.800 816 E CB -0.586 29.285 29.700 0.285 0.000 0.746 816 E HN 0.159 nan 8.360 nan 0.000 0.452 817 V N 1.273 121.146 119.914 -0.068 0.000 2.261 817 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 817 V C 2.227 178.145 176.094 -0.293 0.000 1.047 817 V CA 1.430 63.635 62.300 -0.157 0.000 1.015 817 V CB -0.308 31.434 31.823 -0.135 0.000 0.642 817 V HN 0.343 nan 8.190 nan 0.000 0.446 818 M N -0.311 119.139 119.600 -0.250 0.000 2.446 818 M HA -0.051 4.429 4.480 -0.000 0.000 0.263 818 M C 1.893 178.036 176.300 -0.263 0.000 1.066 818 M CA 1.254 56.403 55.300 -0.253 0.000 1.087 818 M CB -1.227 31.271 32.600 -0.168 0.000 1.406 818 M HN 0.301 nan 8.290 nan 0.000 0.459 819 S N -1.442 114.028 115.700 -0.384 0.000 2.577 819 S HA 0.126 4.596 4.470 -0.000 0.000 0.219 819 S C -0.299 174.287 174.600 -0.023 0.000 0.962 819 S CA -0.449 57.539 58.200 -0.353 0.000 0.921 819 S CB -0.328 62.328 63.200 -0.906 0.000 0.789 819 S HN 0.463 nan 8.310 nan 0.000 0.497 820 Y N 0.949 121.190 120.300 -0.099 0.000 3.168 820 Y HA -0.265 4.285 4.550 -0.000 0.000 0.207 820 Y C 1.251 177.161 175.900 0.017 0.000 1.280 820 Y CA 0.637 58.735 58.100 -0.004 0.000 1.235 820 Y CB -1.944 36.515 38.460 -0.001 0.000 1.370 820 Y HN 0.447 nan 8.280 nan 0.000 0.537 821 G N -0.436 108.421 108.800 0.095 0.000 2.143 821 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.249 821 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.249 821 G C 0.047 175.040 174.900 0.155 0.000 0.981 821 G CA 0.177 45.363 45.100 0.144 0.000 0.665 821 G HN 0.628 nan 8.290 nan 0.000 0.528 822 E N 0.264 120.529 120.200 0.109 0.000 2.418 822 E HA 0.425 4.775 4.350 -0.000 0.000 0.261 822 E C 0.917 177.680 176.600 0.271 0.000 1.070 822 E CA -0.505 56.003 56.400 0.180 0.000 0.931 822 E CB 0.313 30.107 29.700 0.157 0.000 0.954 822 E HN 0.428 nan 8.360 nan 0.000 0.439 823 R N 4.167 124.816 120.500 0.249 0.000 2.389 823 R HA 0.211 4.551 4.340 -0.000 0.000 0.295 823 R C -2.139 174.116 176.300 -0.075 0.000 1.075 823 R CA -1.776 54.425 56.100 0.167 0.000 1.005 823 R CB 0.412 30.807 30.300 0.158 0.000 0.987 823 R HN 0.408 nan 8.270 nan 0.000 0.452 824 P HA -0.027 nan 4.420 nan 0.000 0.267 824 P C -1.027 175.764 177.300 -0.849 0.000 1.205 824 P CA 0.389 62.974 63.100 -0.858 0.000 0.765 824 P CB 0.087 31.289 31.700 -0.830 0.000 0.828 825 Y N 0.511 120.010 120.300 -1.335 0.000 4.538 825 Y HA -0.338 4.212 4.550 -0.000 0.000 0.225 825 Y C 1.248 176.947 175.900 -0.336 0.000 1.074 825 Y CA 1.010 58.555 58.100 -0.925 0.000 1.942 825 Y CB -2.891 35.264 38.460 -0.510 0.000 1.618 825 Y HN 0.457 nan 8.280 nan 0.000 0.642 826 W N -1.109 120.205 121.300 0.024 0.000 2.047 826 W HA -0.386 4.274 4.660 -0.000 0.000 0.283 826 W C 1.358 177.915 176.519 0.063 0.000 1.201 826 W CA 1.301 58.689 57.345 0.071 0.000 1.140 826 W CB -1.313 28.187 29.460 0.067 0.000 0.885 826 W HN 0.208 nan 8.180 nan 0.000 0.538 827 E N 0.942 121.337 120.200 0.324 0.000 2.496 827 E HA 0.223 4.573 4.350 -0.000 0.000 0.202 827 E C 0.660 177.343 176.600 0.139 0.000 1.021 827 E CA -0.107 56.401 56.400 0.180 0.000 1.015 827 E CB -0.135 29.650 29.700 0.142 0.000 1.102 827 E HN 0.197 nan 8.360 nan 0.000 0.452 828 M N 1.339 121.041 119.600 0.169 0.000 2.245 828 M HA -0.037 4.443 4.480 -0.000 0.000 0.335 828 M C 0.663 176.984 176.300 0.035 0.000 1.155 828 M CA 0.615 55.977 55.300 0.104 0.000 1.055 828 M CB 0.150 32.822 32.600 0.120 0.000 1.670 828 M HN -0.127 nan 8.290 nan 0.000 0.447 829 S N 2.492 118.200 115.700 0.013 0.000 2.558 829 S HA -0.048 4.421 4.470 -0.000 0.000 0.291 829 S C 1.077 175.652 174.600 -0.042 0.000 1.306 829 S CA -0.483 57.712 58.200 -0.008 0.000 1.056 829 S CB 0.295 63.486 63.200 -0.014 0.000 0.836 829 S HN 0.623 nan 8.310 nan 0.000 0.504 830 N N 2.496 121.171 118.700 -0.042 0.000 2.149 830 N HA -0.171 4.569 4.740 -0.000 0.000 0.188 830 N C 2.059 177.513 175.510 -0.095 0.000 1.019 830 N CA 1.459 54.464 53.050 -0.075 0.000 0.857 830 N CB -0.316 38.145 38.487 -0.044 0.000 0.997 830 N HN 0.839 nan 8.380 nan 0.000 0.426 831 Q N 0.084 119.844 119.800 -0.065 0.000 2.167 831 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 831 Q C 0.480 176.430 176.000 -0.083 0.000 0.970 831 Q CA 1.234 56.997 55.803 -0.067 0.000 0.855 831 Q CB -0.096 28.616 28.738 -0.044 0.000 0.911 831 Q HN 0.214 nan 8.270 nan 0.000 0.438 832 D N 0.864 121.214 120.400 -0.083 0.000 2.194 832 D HA -0.052 4.588 4.640 -0.000 0.000 0.204 832 D C 2.143 178.357 176.300 -0.142 0.000 0.964 832 D CA 0.885 54.830 54.000 -0.092 0.000 0.846 832 D CB 0.151 40.913 40.800 -0.064 0.000 0.962 832 D HN 0.136 nan 8.370 nan 0.000 0.490 833 V N 1.433 121.224 119.914 -0.205 0.000 2.343 833 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 833 V C 2.516 178.402 176.094 -0.346 0.000 1.051 833 V CA 1.158 63.218 62.300 -0.400 0.000 1.036 833 V CB -0.331 31.149 31.823 -0.571 0.000 0.654 833 V HN 0.161 nan 8.190 nan 0.000 0.451 834 I N -0.371 120.055 120.570 -0.240 0.000 2.202 834 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 834 I C 2.575 178.611 176.117 -0.135 0.000 1.091 834 I CA 1.819 63.004 61.300 -0.191 0.000 1.368 834 I CB -0.372 37.542 38.000 -0.142 0.000 1.058 834 I HN 0.219 nan 8.210 nan 0.000 0.410 835 K N 1.007 121.345 120.400 -0.103 0.000 2.057 835 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 835 K C 2.213 178.794 176.600 -0.031 0.000 1.050 835 K CA 1.357 57.607 56.287 -0.061 0.000 0.935 835 K CB -0.108 32.359 32.500 -0.054 0.000 0.715 835 K HN 0.288 nan 8.250 nan 0.000 0.439 836 A N 0.449 123.235 122.820 -0.056 0.000 1.877 836 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 836 A C 2.218 179.874 177.584 0.121 0.000 1.186 836 A CA 1.612 53.648 52.037 -0.001 0.000 0.620 836 A CB -0.650 18.299 19.000 -0.085 0.000 0.822 836 A HN 0.164 nan 8.150 nan 0.000 0.443 837 V N 0.483 120.408 119.914 0.020 0.000 2.358 837 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 837 V C 2.312 178.447 176.094 0.070 0.000 1.047 837 V CA 2.448 64.788 62.300 0.067 0.000 1.035 837 V CB -0.779 31.031 31.823 -0.022 0.000 0.658 837 V HN 0.756 nan 8.190 nan 0.000 0.452 838 D N 0.179 120.581 120.400 0.004 0.000 2.178 838 D HA -0.203 4.437 4.640 -0.000 0.000 0.201 838 D C 2.026 178.356 176.300 0.050 0.000 0.980 838 D CA 1.265 55.266 54.000 0.001 0.000 0.842 838 D CB -0.077 40.705 40.800 -0.031 0.000 0.948 838 D HN 0.535 nan 8.370 nan 0.000 0.472 839 E N -1.317 118.944 120.200 0.102 0.000 2.511 839 E HA 0.132 4.482 4.350 -0.000 0.000 0.196 839 E C 1.275 177.940 176.600 0.107 0.000 1.066 839 E CA 0.463 56.946 56.400 0.138 0.000 0.871 839 E CB 0.256 30.096 29.700 0.232 0.000 0.863 839 E HN 0.449 nan 8.360 nan 0.000 0.520 840 G N 0.417 109.280 108.800 0.105 0.000 2.184 840 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.206 840 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.206 840 G C -0.161 174.727 174.900 -0.020 0.000 0.995 840 G CA -0.414 44.702 45.100 0.026 0.000 0.651 840 G HN 0.210 nan 8.290 nan 0.000 0.511 841 Y N 1.444 121.778 120.300 0.057 0.000 2.397 841 Y HA 0.649 5.199 4.550 -0.000 0.000 0.335 841 Y C 1.260 177.184 175.900 0.039 0.000 1.213 841 Y CA 0.070 58.206 58.100 0.059 0.000 1.391 841 Y CB 0.606 39.100 38.460 0.057 0.000 1.293 841 Y HN 0.082 nan 8.280 nan 0.000 0.557 842 R N 1.876 122.477 120.500 0.169 0.000 2.808 842 R HA 0.422 4.762 4.340 -0.000 0.000 0.272 842 R C -1.229 175.032 176.300 -0.065 0.000 0.995 842 R CA -1.308 54.771 56.100 -0.036 0.000 0.917 842 R CB 1.409 31.746 30.300 0.062 0.000 1.217 842 R HN 0.661 nan 8.270 nan 0.000 0.471 843 L N 3.745 124.681 121.223 -0.477 0.000 2.514 843 L HA 0.102 4.442 4.340 -0.000 0.000 0.280 843 L C -1.624 175.362 176.870 0.193 0.000 1.223 843 L CA -0.941 53.603 54.840 -0.494 0.000 0.864 843 L CB 0.104 41.316 42.059 -1.412 0.000 1.118 843 L HN 0.238 nan 8.230 nan 0.000 0.494 844 P HA 0.230 nan 4.420 nan 0.000 0.278 844 P C -2.672 174.788 177.300 0.266 0.000 1.258 844 P CA -1.999 61.291 63.100 0.316 0.000 0.811 844 P CB 0.051 31.922 31.700 0.285 0.000 1.063 845 P HA 0.190 nan 4.420 nan 0.000 0.268 845 P C -2.410 174.847 177.300 -0.071 0.000 1.204 845 P CA -1.055 61.730 63.100 -0.524 0.000 0.768 845 P CB -1.098 30.112 31.700 -0.817 0.000 0.842 846 P HA 0.113 nan 4.420 nan 0.000 0.269 846 P C 0.495 177.752 177.300 -0.073 0.000 1.215 846 P CA -0.056 62.961 63.100 -0.138 0.000 0.780 846 P CB 0.297 31.817 31.700 -0.301 0.000 0.898 847 M N 2.713 122.289 119.600 -0.041 0.000 2.261 847 M HA -0.096 4.384 4.480 -0.000 0.000 0.350 847 M C -0.033 176.260 176.300 -0.012 0.000 1.343 847 M CA 1.173 56.460 55.300 -0.021 0.000 1.003 847 M CB -0.328 32.265 32.600 -0.011 0.000 1.848 847 M HN 0.436 nan 8.290 nan 0.000 0.456 848 D N 1.684 122.076 120.400 -0.012 0.000 3.012 848 D HA -0.184 4.456 4.640 -0.000 0.000 0.222 848 D C -0.341 175.962 176.300 0.006 0.000 1.167 848 D CA 0.565 54.566 54.000 0.001 0.000 0.854 848 D CB -1.846 38.963 40.800 0.015 0.000 1.107 848 D HN 0.706 nan 8.370 nan 0.000 0.421 849 C N 1.494 120.787 119.300 -0.013 0.000 2.566 849 C HA 0.321 4.781 4.460 -0.000 0.000 0.393 849 C C -1.865 173.137 174.990 0.020 0.000 1.309 849 C CA -1.427 57.590 59.018 -0.001 0.000 1.801 849 C CB -0.135 27.596 27.740 -0.014 0.000 2.493 849 C HN 0.032 nan 8.230 nan 0.000 0.575 850 P HA 0.068 nan 4.420 nan 0.000 0.264 850 P C 0.365 177.703 177.300 0.064 0.000 1.183 850 P CA 0.643 63.766 63.100 0.038 0.000 0.763 850 P CB 0.533 32.252 31.700 0.031 0.000 0.807 851 A N 4.634 127.492 122.820 0.064 0.000 1.927 851 A HA -0.264 4.056 4.320 -0.000 0.000 0.220 851 A C 2.149 179.778 177.584 0.075 0.000 1.185 851 A CA 2.413 54.504 52.037 0.090 0.000 0.639 851 A CB -1.620 17.418 19.000 0.064 0.000 0.820 851 A HN 0.562 nan 8.150 nan 0.000 0.451 852 A N -0.646 122.199 122.820 0.041 0.000 1.933 852 A HA -0.026 4.293 4.320 -0.000 0.000 0.218 852 A C 2.164 179.751 177.584 0.005 0.000 1.175 852 A CA 1.574 53.620 52.037 0.015 0.000 0.628 852 A CB -0.500 18.505 19.000 0.009 0.000 0.814 852 A HN 0.494 nan 8.150 nan 0.000 0.444 853 L N -2.650 118.589 121.223 0.028 0.000 2.131 853 L HA -0.077 4.262 4.340 -0.000 0.000 0.206 853 L C 2.520 179.400 176.870 0.017 0.000 1.087 853 L CA 1.046 55.894 54.840 0.012 0.000 0.767 853 L CB -0.481 41.591 42.059 0.021 0.000 0.917 853 L HN 0.517 nan 8.230 nan 0.000 0.441 854 Y N 1.045 121.312 120.300 -0.054 0.000 2.242 854 Y HA -0.296 4.253 4.550 -0.000 0.000 0.291 854 Y C 2.723 178.560 175.900 -0.105 0.000 1.137 854 Y CA 1.780 59.847 58.100 -0.056 0.000 1.181 854 Y CB -0.173 38.293 38.460 0.011 0.000 0.989 854 Y HN 0.155 nan 8.280 nan 0.000 0.527 855 Q N 0.129 119.851 119.800 -0.130 0.000 2.124 855 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 855 Q C 2.155 177.991 176.000 -0.275 0.000 0.977 855 Q CA 1.845 57.522 55.803 -0.209 0.000 0.850 855 Q CB -0.759 27.927 28.738 -0.088 0.000 0.901 855 Q HN 0.526 nan 8.270 nan 0.000 0.429 856 L N -0.359 120.733 121.223 -0.218 0.000 2.046 856 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 856 L C 2.043 178.662 176.870 -0.418 0.000 1.077 856 L CA 1.879 56.581 54.840 -0.230 0.000 0.747 856 L CB -0.486 41.500 42.059 -0.122 0.000 0.896 856 L HN 0.367 nan 8.230 nan 0.000 0.432 857 M N -1.294 117.953 119.600 -0.588 0.000 2.065 857 M HA -0.272 4.208 4.480 -0.000 0.000 0.259 857 M C 2.194 177.645 176.300 -1.416 0.000 1.069 857 M CA 1.966 56.541 55.300 -1.208 0.000 1.110 857 M CB -0.572 31.259 32.600 -1.281 0.000 1.328 857 M HN 0.267 nan 8.290 nan 0.000 0.405 858 L N -0.260 120.420 121.223 -0.905 0.000 2.079 858 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 858 L C 1.994 178.663 176.870 -0.335 0.000 1.081 858 L CA 1.028 55.574 54.840 -0.491 0.000 0.752 858 L CB -0.979 40.852 42.059 -0.381 0.000 0.896 858 L HN 0.307 nan 8.230 nan 0.000 0.433 859 D N -0.362 119.835 120.400 -0.338 0.000 2.117 859 D HA -0.150 4.489 4.640 -0.000 0.000 0.197 859 D C 2.248 178.411 176.300 -0.227 0.000 0.987 859 D CA 1.241 55.109 54.000 -0.219 0.000 0.829 859 D CB -0.341 40.345 40.800 -0.189 0.000 0.961 859 D HN 0.359 nan 8.370 nan 0.000 0.460 860 C N 0.157 119.229 119.300 -0.381 0.000 2.432 860 C HA -0.101 4.359 4.460 -0.000 0.000 0.280 860 C C 1.489 176.341 174.990 -0.230 0.000 1.353 860 C CA -0.139 58.684 59.018 -0.326 0.000 1.766 860 C CB -0.891 26.595 27.740 -0.423 0.000 1.924 860 C HN 0.428 nan 8.230 nan 0.000 0.509 861 W N 0.794 121.844 121.300 -0.418 0.000 3.151 861 W HA 0.307 4.967 4.660 -0.000 0.000 0.424 861 W C 0.444 176.876 176.519 -0.145 0.000 1.012 861 W CA -0.641 56.252 57.345 -0.753 0.000 2.018 861 W CB -1.120 27.756 29.460 -0.973 0.000 1.087 861 W HN 0.356 nan 8.180 nan 0.000 0.740 862 Q N 1.014 120.914 119.800 0.168 0.000 2.330 862 Q HA -0.047 4.292 4.340 -0.000 0.000 0.279 862 Q C 1.674 177.857 176.000 0.305 0.000 1.024 862 Q CA 0.384 56.294 55.803 0.179 0.000 0.900 862 Q CB 1.376 30.164 28.738 0.084 0.000 1.221 862 Q HN 0.245 nan 8.270 nan 0.000 0.396 863 K N 1.989 122.532 120.400 0.238 0.000 2.063 863 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 863 K C 0.250 176.925 176.600 0.124 0.000 1.048 863 K CA 1.162 57.567 56.287 0.196 0.000 0.928 863 K CB 0.252 32.823 32.500 0.118 0.000 0.713 863 K HN 0.525 nan 8.250 nan 0.000 0.442 864 D N 0.640 121.098 120.400 0.096 0.000 2.336 864 D HA -0.016 4.624 4.640 -0.000 0.000 0.249 864 D C 0.978 177.320 176.300 0.070 0.000 1.213 864 D CA -0.169 53.869 54.000 0.063 0.000 0.870 864 D CB 0.887 41.712 40.800 0.042 0.000 1.076 864 D HN 0.278 nan 8.370 nan 0.000 0.483 865 R N 3.349 123.884 120.500 0.059 0.000 2.127 865 R HA -0.166 4.174 4.340 -0.000 0.000 0.238 865 R C 0.899 177.217 176.300 0.030 0.000 1.134 865 R CA 1.360 57.494 56.100 0.056 0.000 0.975 865 R CB -0.503 29.813 30.300 0.027 0.000 0.865 865 R HN 0.364 nan 8.270 nan 0.000 0.447 866 N N 0.446 119.159 118.700 0.021 0.000 2.381 866 N HA -0.070 4.670 4.740 -0.000 0.000 0.182 866 N C 0.677 176.187 175.510 0.001 0.000 1.025 866 N CA 0.819 53.874 53.050 0.008 0.000 0.888 866 N CB -0.028 38.464 38.487 0.009 0.000 0.965 866 N HN 0.332 nan 8.380 nan 0.000 0.438 867 N N 0.509 119.214 118.700 0.009 0.000 2.336 867 N HA 0.054 4.794 4.740 -0.000 0.000 0.189 867 N C -0.223 175.277 175.510 -0.016 0.000 1.113 867 N CA 0.243 53.292 53.050 -0.001 0.000 0.858 867 N CB 0.386 38.879 38.487 0.009 0.000 0.970 867 N HN 0.209 nan 8.380 nan 0.000 0.471 868 R N 1.426 121.918 120.500 -0.014 0.000 2.539 868 R HA 0.248 4.588 4.340 -0.000 0.000 0.275 868 R C -2.060 174.185 176.300 -0.091 0.000 1.077 868 R CA -1.250 54.822 56.100 -0.046 0.000 1.097 868 R CB 0.150 30.438 30.300 -0.020 0.000 1.018 868 R HN 0.061 nan 8.270 nan 0.000 0.483 869 P HA 0.051 nan 4.420 nan 0.000 0.272 869 P C -0.898 176.274 177.300 -0.213 0.000 1.230 869 P CA -0.180 62.830 63.100 -0.149 0.000 0.788 869 P CB 0.645 32.249 31.700 -0.160 0.000 0.949 870 K N 0.856 121.154 120.400 -0.170 0.000 2.107 870 K HA 0.203 4.523 4.320 -0.000 0.000 0.251 870 K C 1.296 177.760 176.600 -0.226 0.000 1.012 870 K CA -0.481 55.692 56.287 -0.190 0.000 0.920 870 K CB -0.217 32.240 32.500 -0.072 0.000 1.033 870 K HN 0.309 nan 8.250 nan 0.000 0.478 871 F N 1.005 120.892 119.950 -0.105 0.000 2.161 871 F HA -0.177 4.350 4.527 -0.000 0.000 0.300 871 F C 2.390 178.111 175.800 -0.133 0.000 1.089 871 F CA 1.473 59.375 58.000 -0.163 0.000 1.282 871 F CB -0.186 38.718 39.000 -0.160 0.000 1.010 871 F HN 0.722 nan 8.300 nan 0.000 0.485 872 E N 0.012 120.261 120.200 0.082 0.000 2.118 872 E HA -0.262 4.088 4.350 -0.000 0.000 0.195 872 E C 2.059 178.658 176.600 -0.001 0.000 0.992 872 E CA 1.435 57.857 56.400 0.037 0.000 0.804 872 E CB -0.075 29.643 29.700 0.030 0.000 0.741 872 E HN 0.529 nan 8.360 nan 0.000 0.458 873 Q N -0.011 119.771 119.800 -0.030 0.000 2.123 873 Q HA -0.096 4.243 4.340 -0.000 0.000 0.199 873 Q C 2.308 178.272 176.000 -0.060 0.000 0.966 873 Q CA 1.134 56.909 55.803 -0.047 0.000 0.845 873 Q CB 0.024 28.724 28.738 -0.064 0.000 0.907 873 Q HN 0.396 nan 8.270 nan 0.000 0.439 874 I N 0.002 120.518 120.570 -0.091 0.000 2.179 874 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 874 I C 2.162 178.243 176.117 -0.059 0.000 1.088 874 I CA 0.900 62.134 61.300 -0.110 0.000 1.357 874 I CB -0.275 37.585 38.000 -0.234 0.000 1.051 874 I HN 0.045 nan 8.210 nan 0.000 0.409 875 V N -0.021 119.871 119.914 -0.037 0.000 2.332 875 V HA -0.323 3.796 4.120 -0.000 0.000 0.248 875 V C 2.611 178.700 176.094 -0.008 0.000 1.055 875 V CA 2.293 64.584 62.300 -0.014 0.000 1.038 875 V CB -0.677 31.146 31.823 0.001 0.000 0.651 875 V HN 0.483 nan 8.190 nan 0.000 0.450 876 S N -0.492 115.201 115.700 -0.012 0.000 2.368 876 S HA -0.156 4.314 4.470 -0.000 0.000 0.225 876 S C 1.932 176.526 174.600 -0.011 0.000 1.030 876 S CA 1.673 59.867 58.200 -0.010 0.000 0.999 876 S CB -0.379 62.813 63.200 -0.012 0.000 0.844 876 S HN 0.511 nan 8.310 nan 0.000 0.459 877 I N 1.129 121.688 120.570 -0.018 0.000 2.179 877 I HA -0.195 3.975 4.170 -0.000 0.000 0.242 877 I C 2.198 178.312 176.117 -0.004 0.000 1.088 877 I CA 1.244 62.535 61.300 -0.016 0.000 1.357 877 I CB -0.310 37.674 38.000 -0.027 0.000 1.051 877 I HN 0.320 nan 8.210 nan 0.000 0.409 878 L N -0.101 121.124 121.223 0.003 0.000 2.093 878 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 878 L C 2.087 178.963 176.870 0.009 0.000 1.085 878 L CA 1.039 55.888 54.840 0.016 0.000 0.755 878 L CB -0.664 41.415 42.059 0.034 0.000 0.904 878 L HN 0.221 nan 8.230 nan 0.000 0.435 879 D N 0.410 120.812 120.400 0.005 0.000 2.144 879 D HA -0.159 4.481 4.640 -0.000 0.000 0.199 879 D C 2.192 178.493 176.300 0.001 0.000 0.984 879 D CA 1.129 55.130 54.000 0.002 0.000 0.834 879 D CB 0.025 40.825 40.800 -0.000 0.000 0.955 879 D HN 0.257 nan 8.370 nan 0.000 0.465 880 K N 0.051 120.450 120.400 -0.000 0.000 2.097 880 K HA -0.023 4.297 4.320 -0.000 0.000 0.205 880 K C 2.245 178.846 176.600 0.002 0.000 1.050 880 K CA 0.539 56.826 56.287 -0.001 0.000 0.938 880 K CB -0.049 32.450 32.500 -0.003 0.000 0.718 880 K HN 0.169 nan 8.250 nan 0.000 0.442 881 L N 0.699 121.924 121.223 0.004 0.000 2.156 881 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 881 L C 2.257 179.131 176.870 0.007 0.000 1.095 881 L CA 0.799 55.642 54.840 0.006 0.000 0.770 881 L CB -0.333 41.731 42.059 0.009 0.000 0.914 881 L HN 0.159 nan 8.230 nan 0.000 0.439 882 I N 0.470 121.044 120.570 0.006 0.000 2.361 882 I HA -0.307 3.863 4.170 -0.000 0.000 0.251 882 I C 3.081 179.201 176.117 0.005 0.000 1.133 882 I CA 1.230 62.533 61.300 0.006 0.000 1.413 882 I CB -0.434 37.568 38.000 0.003 0.000 1.073 882 I HN 0.268 nan 8.210 nan 0.000 0.424 883 R N 1.320 121.822 120.500 0.004 0.000 2.377 883 R HA -0.036 4.304 4.340 -0.000 0.000 0.207 883 R C 1.120 177.423 176.300 0.006 0.000 1.075 883 R CA 1.226 57.328 56.100 0.004 0.000 1.035 883 R CB -2.499 27.802 30.300 0.002 0.000 0.857 883 R HN 0.693 nan 8.270 nan 0.000 0.475 884 N N 0.762 119.466 118.700 0.008 0.000 2.708 884 N HA -0.113 4.627 4.740 -0.000 0.000 0.255 884 N C -0.772 174.743 175.510 0.009 0.000 1.046 884 N CA 0.581 53.637 53.050 0.010 0.000 0.715 884 N CB -2.269 36.225 38.487 0.012 0.000 0.895 884 N HN 0.739 nan 8.380 nan 0.000 0.545 889 K N 0.368 120.777 120.400 0.016 0.000 2.459 889 K HA 0.317 4.637 4.320 -0.000 0.000 0.193 889 K C 0.286 176.896 176.600 0.015 0.000 1.030 889 K CA 0.192 56.488 56.287 0.016 0.000 1.026 889 K CB 0.324 32.832 32.500 0.013 0.000 0.809 889 K HN 0.238 nan 8.250 nan 0.000 0.504 890 I N 3.008 123.588 120.570 0.017 0.000 2.436 890 I HA 0.018 4.187 4.170 -0.000 0.000 0.289 890 I C -0.036 176.094 176.117 0.022 0.000 1.083 890 I CA -0.257 61.054 61.300 0.018 0.000 1.372 890 I CB 0.421 38.433 38.000 0.019 0.000 1.408 890 I HN -0.122 nan 8.210 nan 0.000 0.516 891 I N 5.474 126.054 120.570 0.018 0.000 2.498 891 I HA 0.246 4.416 4.170 -0.000 0.000 0.301 891 I C 1.067 177.194 176.117 0.017 0.000 0.984 891 I CA -0.524 60.786 61.300 0.016 0.000 1.204 891 I CB 1.323 39.328 38.000 0.008 0.000 1.362 891 I HN 0.562 nan 8.210 nan 0.000 0.471 901 L N 2.418 123.780 121.223 0.231 0.000 2.439 901 L HA 0.430 4.770 4.340 -0.000 0.000 0.261 901 L C 0.099 177.200 176.870 0.385 0.000 1.153 901 L CA -0.319 54.704 54.840 0.305 0.000 0.808 901 L CB 0.792 43.022 42.059 0.285 0.000 1.126 901 L HN 0.076 nan 8.230 nan 0.000 0.460 902 L N 2.814 124.245 121.223 0.345 0.000 2.322 902 L HA 0.316 4.656 4.340 -0.000 0.000 0.281 902 L C -0.423 176.493 176.870 0.077 0.000 1.014 902 L CA -0.925 54.063 54.840 0.247 0.000 0.815 902 L CB 1.909 44.097 42.059 0.216 0.000 1.247 902 L HN 0.360 nan 8.230 nan 0.000 0.421 903 L N 3.725 124.837 121.223 -0.186 0.000 2.433 903 L HA 0.279 4.619 4.340 -0.000 0.000 0.284 903 L C -0.333 176.417 176.870 -0.199 0.000 1.120 903 L CA 0.813 55.318 54.840 -0.557 0.000 0.879 903 L CB -0.489 41.157 42.059 -0.689 0.000 1.232 903 L HN 0.500 nan 8.230 nan 0.000 0.454 904 D N 0.000 120.329 120.400 -0.119 0.000 6.856 904 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 904 D CA 0.000 53.993 54.000 -0.011 0.000 0.868 904 D CB 0.000 40.844 40.800 0.074 0.000 0.688 904 D HN 0.000 nan 8.370 nan 0.000 0.683