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 1kgi_1_D DATA FIRST_RESID 608 DATA SEQUENCE SKCPLMVKVL DAVRGSPAVD VAVKVFKKTA DGSWEPFASG KTAESGELHG DATA SEQUENCE LTTDEKFTEG VYRVELDTKS YWKALGISPF HEYAEVVFTA NDSGHRHYTI DATA SEQUENCE AALLSPYSYS TTAVVSNPQN 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 608 S HA 0.000 nan 4.470 nan 0.000 0.327 608 S C 0.000 174.589 174.600 -0.018 0.000 1.055 608 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 608 S CB 0.000 63.191 63.200 -0.016 0.000 0.593 609 K N 0.580 120.973 120.400 -0.011 0.000 2.286 609 K HA 0.345 4.665 4.320 -0.000 0.000 0.256 609 K C -0.486 176.087 176.600 -0.046 0.000 0.999 609 K CA 0.029 56.307 56.287 -0.015 0.000 0.908 609 K CB -0.023 32.477 32.500 0.000 0.000 0.981 609 K HN 0.626 nan 8.250 nan 0.000 0.500 610 C N 2.813 122.054 119.300 -0.097 0.000 3.287 610 C HA 0.196 4.656 4.460 -0.000 0.000 0.260 610 C C -1.204 173.579 174.990 -0.345 0.000 1.133 610 C CA -0.938 57.993 59.018 -0.146 0.000 1.402 610 C CB 0.832 28.546 27.740 -0.043 0.000 1.832 610 C HN 0.622 nan 8.230 nan 0.000 0.509 611 P HA 0.027 nan 4.420 nan 0.000 0.236 611 P C 0.032 177.143 177.300 -0.315 0.000 1.177 611 P CA 0.663 63.533 63.100 -0.383 0.000 0.773 611 P CB 0.740 32.566 31.700 0.209 0.000 0.878 612 L N 0.188 121.148 121.223 -0.438 0.000 2.406 612 L HA 0.510 4.850 4.340 -0.000 0.000 0.272 612 L C -0.965 175.765 176.870 -0.234 0.000 0.980 612 L CA -0.825 53.761 54.840 -0.423 0.000 0.831 612 L CB 1.662 43.253 42.059 -0.779 0.000 1.253 612 L HN -0.247 nan 8.230 nan 0.000 0.406 613 M N 4.757 124.263 119.600 -0.156 0.000 2.591 613 M HA 0.706 5.186 4.480 -0.000 0.000 0.306 613 M C -1.283 174.931 176.300 -0.143 0.000 1.190 613 M CA -0.941 54.263 55.300 -0.159 0.000 0.889 613 M CB 2.534 35.056 32.600 -0.131 0.000 1.728 613 M HN 0.231 nan 8.290 nan 0.000 0.458 614 V N 1.961 121.770 119.914 -0.175 0.000 2.531 614 V HA 0.582 4.702 4.120 -0.000 0.000 0.301 614 V C -0.881 175.115 176.094 -0.163 0.000 1.034 614 V CA -0.675 61.541 62.300 -0.141 0.000 0.865 614 V CB 1.928 33.678 31.823 -0.122 0.000 0.995 614 V HN 0.752 nan 8.190 nan 0.000 0.424 615 K N 4.210 124.535 120.400 -0.125 0.000 2.463 615 K HA 0.762 5.082 4.320 -0.000 0.000 0.255 615 K C -1.576 174.965 176.600 -0.099 0.000 0.942 615 K CA -0.360 55.859 56.287 -0.112 0.000 0.814 615 K CB 1.891 34.341 32.500 -0.083 0.000 1.122 615 K HN 0.429 nan 8.250 nan 0.000 0.425 616 V N 5.503 125.347 119.914 -0.117 0.000 2.604 616 V HA 0.558 4.678 4.120 -0.000 0.000 0.305 616 V C -0.534 175.490 176.094 -0.118 0.000 1.043 616 V CA -0.897 61.322 62.300 -0.135 0.000 0.888 616 V CB 1.497 33.188 31.823 -0.221 0.000 0.995 616 V HN 0.682 nan 8.190 nan 0.000 0.429 617 L N 2.766 123.940 121.223 -0.083 0.000 2.333 617 L HA 0.642 4.982 4.340 -0.000 0.000 0.269 617 L C -0.669 176.188 176.870 -0.021 0.000 1.010 617 L CA -0.572 54.245 54.840 -0.038 0.000 0.818 617 L CB 2.237 44.299 42.059 0.004 0.000 1.306 617 L HN 0.603 nan 8.230 nan 0.000 0.430 618 D N 1.023 121.441 120.400 0.031 0.000 2.349 618 D HA 0.336 4.976 4.640 -0.000 0.000 0.232 618 D C 0.318 176.731 176.300 0.189 0.000 1.071 618 D CA -0.283 53.794 54.000 0.129 0.000 0.832 618 D CB 2.305 43.195 40.800 0.150 0.000 1.086 618 D HN 0.631 nan 8.370 nan 0.000 0.504 619 A N 3.407 126.380 122.820 0.255 0.000 2.167 619 A HA 0.022 4.342 4.320 -0.000 0.000 0.214 619 A C 1.894 179.596 177.584 0.196 0.000 1.151 619 A CA 0.468 52.623 52.037 0.197 0.000 0.735 619 A CB 0.157 19.265 19.000 0.180 0.000 0.802 619 A HN 0.489 nan 8.150 nan 0.000 0.467 620 V N -0.564 119.520 119.914 0.282 0.000 2.446 620 V HA -0.054 4.066 4.120 -0.000 0.000 0.244 620 V C 2.456 178.656 176.094 0.176 0.000 1.039 620 V CA 1.890 64.325 62.300 0.226 0.000 1.045 620 V CB -0.536 31.465 31.823 0.297 0.000 0.681 620 V HN 0.626 nan 8.190 nan 0.000 0.459 621 R N 0.115 120.729 120.500 0.190 0.000 2.254 621 R HA 0.179 4.519 4.340 -0.000 0.000 0.195 621 R C 1.304 177.663 176.300 0.098 0.000 0.957 621 R CA 0.736 56.914 56.100 0.130 0.000 1.024 621 R CB 0.305 30.680 30.300 0.124 0.000 0.952 621 R HN 0.551 nan 8.270 nan 0.000 0.484 622 G N 1.272 110.134 108.800 0.104 0.000 2.298 622 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.287 622 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.287 622 G C -0.371 174.566 174.900 0.061 0.000 1.075 622 G CA 0.518 45.663 45.100 0.076 0.000 0.960 622 G HN 0.567 nan 8.290 nan 0.000 0.502 623 S N -1.924 113.815 115.700 0.065 0.000 2.643 623 S HA 0.862 5.332 4.470 -0.000 0.000 0.270 623 S C -3.318 171.303 174.600 0.036 0.000 1.166 623 S CA -1.348 56.880 58.200 0.047 0.000 0.815 623 S CB 2.462 65.691 63.200 0.049 0.000 1.139 623 S HN 0.098 nan 8.310 nan 0.000 0.472 624 P HA 0.407 nan 4.420 nan 0.000 0.271 624 P C -1.061 176.233 177.300 -0.010 0.000 1.218 624 P CA -0.119 62.977 63.100 -0.006 0.000 0.780 624 P CB 0.360 32.057 31.700 -0.006 0.000 0.901 625 A N 3.216 125.988 122.820 -0.081 0.000 2.343 625 A HA 0.376 4.696 4.320 -0.000 0.000 0.305 625 A C -0.096 177.437 177.584 -0.085 0.000 1.308 625 A CA -0.275 51.671 52.037 -0.152 0.000 0.949 625 A CB -0.447 18.229 19.000 -0.540 0.000 1.148 625 A HN 0.358 nan 8.150 nan 0.000 0.545 626 V N 3.161 123.122 119.914 0.079 0.000 2.567 626 V HA 0.288 4.408 4.120 -0.000 0.000 0.289 626 V C 0.337 176.493 176.094 0.104 0.000 1.049 626 V CA -0.228 62.107 62.300 0.058 0.000 0.969 626 V CB 1.011 32.862 31.823 0.047 0.000 0.995 626 V HN 0.993 nan 8.190 nan 0.000 0.471 627 D N 1.270 121.691 120.400 0.035 0.000 2.907 627 D HA -0.140 4.500 4.640 -0.000 0.000 0.226 627 D C -0.085 176.247 176.300 0.054 0.000 1.141 627 D CA 0.542 54.563 54.000 0.036 0.000 0.779 627 D CB -0.805 40.017 40.800 0.036 0.000 1.095 627 D HN 0.331 nan 8.370 nan 0.000 0.430 628 V N 0.635 120.537 119.914 -0.020 0.000 2.455 628 V HA 0.433 4.552 4.120 -0.000 0.000 0.273 628 V C 1.085 177.135 176.094 -0.074 0.000 1.045 628 V CA -0.207 62.037 62.300 -0.092 0.000 0.976 628 V CB 1.412 33.055 31.823 -0.301 0.000 0.993 628 V HN 0.350 nan 8.190 nan 0.000 0.475 629 A N 6.056 128.850 122.820 -0.043 0.000 2.404 629 A HA 0.569 4.889 4.320 -0.000 0.000 0.273 629 A C -0.278 177.265 177.584 -0.069 0.000 1.144 629 A CA -0.158 51.850 52.037 -0.047 0.000 0.806 629 A CB 0.171 19.156 19.000 -0.025 0.000 1.080 629 A HN 0.681 nan 8.150 nan 0.000 0.509 630 V N 3.575 123.440 119.914 -0.082 0.000 2.495 630 V HA 0.449 4.569 4.120 -0.000 0.000 0.298 630 V C -0.037 175.989 176.094 -0.114 0.000 1.031 630 V CA -0.619 61.626 62.300 -0.092 0.000 0.871 630 V CB 1.726 33.492 31.823 -0.095 0.000 0.988 630 V HN 0.896 nan 8.190 nan 0.000 0.432 631 K N 3.133 123.453 120.400 -0.133 0.000 2.463 631 K HA 0.708 5.028 4.320 -0.000 0.000 0.255 631 K C -1.395 175.016 176.600 -0.316 0.000 0.942 631 K CA -0.525 55.602 56.287 -0.267 0.000 0.814 631 K CB 2.371 34.707 32.500 -0.273 0.000 1.122 631 K HN 0.479 nan 8.250 nan 0.000 0.425 632 V N 4.466 124.178 119.914 -0.336 0.000 2.435 632 V HA 0.520 4.640 4.120 -0.000 0.000 0.290 632 V C -0.657 175.289 176.094 -0.247 0.000 1.030 632 V CA -0.712 61.515 62.300 -0.122 0.000 0.881 632 V CB 0.538 32.450 31.823 0.148 0.000 0.983 632 V HN 0.542 nan 8.190 nan 0.000 0.445 633 F N 2.606 122.612 119.950 0.093 0.000 2.579 633 F HA 0.695 5.222 4.527 -0.000 0.000 0.324 633 F C 0.093 176.011 175.800 0.197 0.000 1.058 633 F CA -0.863 57.225 58.000 0.148 0.000 0.944 633 F CB 2.007 40.997 39.000 -0.016 0.000 1.245 633 F HN 0.292 nan 8.300 nan 0.000 0.477 634 K N 1.780 122.432 120.400 0.421 0.000 2.443 634 K HA 0.333 4.653 4.320 -0.000 0.000 0.252 634 K C -1.089 175.521 176.600 0.017 0.000 0.933 634 K CA -0.859 55.395 56.287 -0.056 0.000 0.792 634 K CB 1.736 33.998 32.500 -0.397 0.000 1.185 634 K HN 0.628 nan 8.250 nan 0.000 0.425 635 K N 2.438 122.635 120.400 -0.339 0.000 2.412 635 K HA 0.035 4.355 4.320 -0.000 0.000 0.281 635 K C -0.039 176.324 176.600 -0.396 0.000 1.027 635 K CA 0.100 55.974 56.287 -0.689 0.000 0.989 635 K CB 0.583 32.526 32.500 -0.928 0.000 0.935 635 K HN 0.748 nan 8.250 nan 0.000 0.475 636 T N 0.655 115.015 114.554 -0.325 0.000 2.824 636 T HA 0.310 4.660 4.350 -0.000 0.000 0.277 636 T C 1.435 176.018 174.700 -0.195 0.000 0.975 636 T CA -0.272 61.710 62.100 -0.198 0.000 0.966 636 T CB 1.395 70.189 68.868 -0.123 0.000 1.054 636 T HN 0.547 nan 8.240 nan 0.000 0.533 637 A N 0.190 122.931 122.820 -0.133 0.000 1.958 637 A HA -0.105 4.214 4.320 -0.000 0.000 0.221 637 A C 1.556 179.069 177.584 -0.119 0.000 1.178 637 A CA 2.060 54.029 52.037 -0.113 0.000 0.642 637 A CB -1.058 17.896 19.000 -0.077 0.000 0.816 637 A HN 0.909 nan 8.150 nan 0.000 0.453 638 D N -2.651 117.676 120.400 -0.122 0.000 2.559 638 D HA 0.414 5.054 4.640 -0.000 0.000 0.234 638 D C 0.972 177.180 176.300 -0.153 0.000 1.226 638 D CA 0.948 54.878 54.000 -0.117 0.000 0.830 638 D CB 0.204 40.954 40.800 -0.084 0.000 1.028 638 D HN 0.503 nan 8.370 nan 0.000 0.492 639 G N 0.062 108.730 108.800 -0.220 0.000 2.176 639 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.253 639 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.253 639 G C 0.636 175.294 174.900 -0.403 0.000 0.979 639 G CA 0.388 45.307 45.100 -0.301 0.000 0.641 639 G HN 0.425 nan 8.290 nan 0.000 0.530 640 S N -1.010 114.500 115.700 -0.317 0.000 2.645 640 S HA 0.626 5.096 4.470 -0.000 0.000 0.266 640 S C -0.132 174.239 174.600 -0.381 0.000 1.258 640 S CA -0.328 57.702 58.200 -0.283 0.000 0.990 640 S CB 0.524 63.656 63.200 -0.115 0.000 0.967 640 S HN 0.362 nan 8.310 nan 0.000 0.556 641 W N 1.478 122.727 121.300 -0.085 0.000 2.433 641 W HA 0.437 5.097 4.660 -0.000 0.000 0.315 641 W C 0.011 176.561 176.519 0.052 0.000 1.087 641 W CA -0.620 56.685 57.345 -0.067 0.000 1.205 641 W CB 0.858 30.173 29.460 -0.242 0.000 1.288 641 W HN 0.693 nan 8.180 nan 0.000 0.504 642 E N 3.091 123.540 120.200 0.416 0.000 2.222 642 E HA 0.522 4.872 4.350 -0.000 0.000 0.267 642 E C -2.724 174.141 176.600 0.443 0.000 0.884 642 E CA -2.719 53.886 56.400 0.342 0.000 0.764 642 E CB 1.999 31.812 29.700 0.188 0.000 1.169 642 E HN 0.006 nan 8.360 nan 0.000 0.413 643 P HA -0.033 nan 4.420 nan 0.000 0.263 643 P C -1.154 176.218 177.300 0.119 0.000 1.195 643 P CA 0.146 63.289 63.100 0.072 0.000 0.762 643 P CB 0.166 31.877 31.700 0.018 0.000 0.799 644 F N 4.014 123.914 119.950 -0.083 0.000 2.557 644 F HA 0.561 5.088 4.527 -0.000 0.000 0.278 644 F C 0.328 176.115 175.800 -0.020 0.000 1.051 644 F CA 0.548 58.563 58.000 0.025 0.000 1.357 644 F CB 0.382 39.478 39.000 0.161 0.000 1.104 644 F HN 0.351 nan 8.300 nan 0.000 0.654 645 A N -0.640 122.111 122.820 -0.115 0.000 2.601 645 A HA 0.720 5.040 4.320 -0.000 0.000 0.291 645 A C -1.031 176.452 177.584 -0.168 0.000 1.075 645 A CA -0.248 51.672 52.037 -0.196 0.000 0.671 645 A CB 0.898 19.794 19.000 -0.173 0.000 1.277 645 A HN 0.054 nan 8.150 nan 0.000 0.417 646 S N -1.553 114.056 115.700 -0.152 0.000 2.587 646 S HA 0.942 5.412 4.470 -0.000 0.000 0.269 646 S C -0.198 174.339 174.600 -0.106 0.000 1.154 646 S CA 0.053 58.170 58.200 -0.138 0.000 0.824 646 S CB 1.984 65.095 63.200 -0.148 0.000 1.118 646 S HN 2.496 nan 8.310 nan 0.000 0.462 647 G N 1.013 109.757 108.800 -0.093 0.000 2.315 647 G HA2 0.452 4.412 3.960 -0.000 0.000 0.294 647 G HA3 0.452 4.412 3.960 -0.000 0.000 0.294 647 G C -2.534 172.325 174.900 -0.069 0.000 1.300 647 G CA -0.811 44.245 45.100 -0.074 0.000 0.843 647 G HN 0.570 nan 8.290 nan 0.000 0.527 648 K N 0.249 120.614 120.400 -0.058 0.000 2.318 648 K HA 0.635 4.954 4.320 -0.000 0.000 0.249 648 K C 0.008 176.573 176.600 -0.059 0.000 0.942 648 K CA -0.686 55.569 56.287 -0.054 0.000 0.808 648 K CB 2.101 34.581 32.500 -0.034 0.000 1.189 648 K HN 0.808 nan 8.250 nan 0.000 0.428 649 T N -0.567 113.944 114.554 -0.072 0.000 2.930 649 T HA 0.358 4.708 4.350 -0.000 0.000 0.306 649 T C 0.536 175.211 174.700 -0.042 0.000 1.045 649 T CA -0.784 61.269 62.100 -0.078 0.000 1.134 649 T CB 1.072 69.875 68.868 -0.109 0.000 0.961 649 T HN 0.599 nan 8.240 nan 0.000 0.545 650 A N 2.453 125.255 122.820 -0.029 0.000 2.275 650 A HA 0.401 4.721 4.320 -0.000 0.000 0.282 650 A C 1.633 179.217 177.584 -0.001 0.000 1.275 650 A CA -0.631 51.404 52.037 -0.002 0.000 0.842 650 A CB -0.046 18.970 19.000 0.026 0.000 1.280 650 A HN 0.877 nan 8.150 nan 0.000 0.508 651 E N 0.154 120.360 120.200 0.009 0.000 2.265 651 E HA -0.140 4.210 4.350 -0.000 0.000 0.196 651 E C 2.126 178.732 176.600 0.011 0.000 0.996 651 E CA 1.583 57.989 56.400 0.010 0.000 0.832 651 E CB -0.420 29.286 29.700 0.011 0.000 0.756 651 E HN 0.696 nan 8.360 nan 0.000 0.491 652 S N -1.038 114.671 115.700 0.015 0.000 2.527 652 S HA 0.152 4.621 4.470 -0.000 0.000 0.222 652 S C 1.686 176.283 174.600 -0.005 0.000 0.985 652 S CA 0.707 58.918 58.200 0.019 0.000 0.921 652 S CB 0.240 63.471 63.200 0.052 0.000 0.772 652 S HN 0.295 nan 8.310 nan 0.000 0.529 653 G N 0.636 109.421 108.800 -0.026 0.000 2.179 653 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.260 653 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.260 653 G C -0.267 174.576 174.900 -0.095 0.000 0.977 653 G CA 0.236 45.298 45.100 -0.064 0.000 0.641 653 G HN 0.621 nan 8.290 nan 0.000 0.533 654 E N -0.631 119.512 120.200 -0.094 0.000 2.202 654 E HA 0.663 5.013 4.350 -0.000 0.000 0.272 654 E C -0.848 175.592 176.600 -0.266 0.000 0.951 654 E CA -1.037 55.236 56.400 -0.213 0.000 0.813 654 E CB 2.224 31.778 29.700 -0.242 0.000 1.151 654 E HN 0.155 nan 8.360 nan 0.000 0.398 655 L N 3.480 124.483 121.223 -0.367 0.000 2.316 655 L HA 0.298 4.638 4.340 -0.000 0.000 0.280 655 L C -1.107 175.537 176.870 -0.377 0.000 1.006 655 L CA -0.338 54.341 54.840 -0.268 0.000 0.836 655 L CB 0.502 42.457 42.059 -0.173 0.000 1.221 655 L HN 0.555 nan 8.230 nan 0.000 0.418 656 H N 3.145 122.178 119.070 -0.063 0.000 2.630 656 H HA 0.518 5.074 4.556 -0.000 0.000 0.343 656 H C 0.704 175.988 175.328 -0.072 0.000 1.232 656 H CA -0.135 55.873 56.048 -0.067 0.000 1.294 656 H CB 1.659 31.388 29.762 -0.054 0.000 1.746 656 H HN 0.759 nan 8.280 nan 0.000 0.593 657 G N 0.775 109.616 108.800 0.069 0.000 2.225 657 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.267 657 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.267 657 G C 1.033 175.902 174.900 -0.052 0.000 1.024 657 G CA 0.666 45.763 45.100 -0.004 0.000 0.784 657 G HN 0.525 nan 8.290 nan 0.000 0.507 658 L N -1.356 119.822 121.223 -0.074 0.000 2.056 658 L HA 0.175 4.515 4.340 -0.000 0.000 0.207 658 L C 1.721 178.507 176.870 -0.139 0.000 1.078 658 L CA 1.962 56.738 54.840 -0.107 0.000 0.749 658 L CB -0.053 41.944 42.059 -0.104 0.000 0.901 658 L HN 0.517 nan 8.230 nan 0.000 0.433 659 T N -2.305 112.184 114.554 -0.109 0.000 2.665 659 T HA 0.374 4.724 4.350 -0.000 0.000 0.303 659 T C -1.067 173.626 174.700 -0.013 0.000 1.334 659 T CA -0.159 61.895 62.100 -0.076 0.000 1.011 659 T CB 1.599 70.498 68.868 0.053 0.000 1.573 659 T HN 0.156 nan 8.240 nan 0.000 0.492 660 T N -0.859 113.739 114.554 0.074 0.000 2.916 660 T HA 0.517 4.867 4.350 -0.000 0.000 0.292 660 T C 0.262 175.082 174.700 0.200 0.000 1.064 660 T CA -0.486 61.665 62.100 0.085 0.000 1.011 660 T CB 1.446 70.350 68.868 0.058 0.000 1.152 660 T HN 0.484 nan 8.240 nan 0.000 0.510 661 D N -0.047 120.424 120.400 0.119 0.000 2.221 661 D HA -0.082 4.558 4.640 -0.000 0.000 0.204 661 D C 1.780 178.180 176.300 0.168 0.000 0.982 661 D CA 1.187 55.216 54.000 0.047 0.000 0.857 661 D CB 0.178 40.840 40.800 -0.231 0.000 0.934 661 D HN 0.815 nan 8.370 nan 0.000 0.475 662 E N 0.275 120.564 120.200 0.148 0.000 2.076 662 E HA -0.192 4.158 4.350 -0.000 0.000 0.190 662 E C 1.824 178.563 176.600 0.231 0.000 0.979 662 E CA 0.803 57.297 56.400 0.157 0.000 0.807 662 E CB 0.186 29.945 29.700 0.097 0.000 0.761 662 E HN -0.050 nan 8.360 nan 0.000 0.454 663 K N -0.023 120.538 120.400 0.268 0.000 2.116 663 K HA -0.079 4.241 4.320 -0.000 0.000 0.203 663 K C 0.464 177.418 176.600 0.590 0.000 1.052 663 K CA 0.462 56.955 56.287 0.344 0.000 0.952 663 K CB -0.255 32.384 32.500 0.232 0.000 0.729 663 K HN 0.046 nan 8.250 nan 0.000 0.446 664 F N 3.063 123.281 119.950 0.446 0.000 2.679 664 F HA 0.142 4.668 4.527 -0.000 0.000 0.351 664 F C -0.018 175.941 175.800 0.265 0.000 1.279 664 F CA -0.332 57.904 58.000 0.393 0.000 1.227 664 F CB -0.883 38.308 39.000 0.317 0.000 1.623 664 F HN 0.060 nan 8.300 nan 0.000 0.666 665 T N 0.598 115.209 114.554 0.094 0.000 2.852 665 T HA 0.419 4.769 4.350 -0.000 0.000 0.281 665 T C 0.071 174.641 174.700 -0.216 0.000 0.993 665 T CA -0.965 61.110 62.100 -0.041 0.000 0.933 665 T CB 0.679 69.581 68.868 0.056 0.000 1.187 665 T HN 0.259 nan 8.240 nan 0.000 0.559 666 E N -0.049 120.057 120.200 -0.156 0.000 2.413 666 E HA 0.528 4.878 4.350 -0.000 0.000 0.263 666 E C 0.602 177.104 176.600 -0.162 0.000 1.015 666 E CA 0.850 57.156 56.400 -0.158 0.000 0.916 666 E CB 0.086 29.729 29.700 -0.094 0.000 0.947 666 E HN 1.130 nan 8.360 nan 0.000 0.440 667 G N -0.132 108.566 108.800 -0.170 0.000 2.356 667 G HA2 0.204 4.164 3.960 -0.000 0.000 0.300 667 G HA3 0.204 4.164 3.960 -0.000 0.000 0.300 667 G C -1.473 173.250 174.900 -0.295 0.000 1.331 667 G CA -0.866 44.068 45.100 -0.276 0.000 0.905 667 G HN 0.395 nan 8.290 nan 0.000 0.587 668 V N 0.772 120.463 119.914 -0.372 0.000 2.432 668 V HA 0.604 4.724 4.120 -0.000 0.000 0.275 668 V C -0.643 175.236 176.094 -0.358 0.000 1.043 668 V CA -0.294 61.846 62.300 -0.267 0.000 0.925 668 V CB 0.612 32.333 31.823 -0.171 0.000 0.985 668 V HN 0.570 nan 8.190 nan 0.000 0.466 669 Y N 3.441 123.489 120.300 -0.420 0.000 2.509 669 Y HA 0.695 5.245 4.550 -0.000 0.000 0.341 669 Y C 0.316 175.976 175.900 -0.400 0.000 1.038 669 Y CA -0.869 56.974 58.100 -0.428 0.000 1.089 669 Y CB 1.817 39.789 38.460 -0.813 0.000 1.241 669 Y HN 0.465 nan 8.280 nan 0.000 0.468 670 R N 1.618 122.045 120.500 -0.122 0.000 2.476 670 R HA 0.700 5.040 4.340 -0.000 0.000 0.305 670 R C -2.244 174.061 176.300 0.008 0.000 0.965 670 R CA -0.584 55.365 56.100 -0.252 0.000 0.867 670 R CB 1.274 30.998 30.300 -0.961 0.000 1.176 670 R HN 0.575 nan 8.270 nan 0.000 0.447 671 V N 4.156 124.126 119.914 0.093 0.000 2.347 671 V HA 0.298 4.418 4.120 -0.000 0.000 0.280 671 V C -0.229 175.885 176.094 0.034 0.000 1.021 671 V CA -0.538 61.822 62.300 0.101 0.000 0.847 671 V CB 1.431 33.357 31.823 0.170 0.000 0.990 671 V HN 0.738 nan 8.190 nan 0.000 0.444 672 E N 5.207 125.408 120.200 0.002 0.000 2.145 672 E HA 0.533 4.883 4.350 -0.000 0.000 0.270 672 E C -1.421 175.144 176.600 -0.059 0.000 0.906 672 E CA -0.622 55.751 56.400 -0.046 0.000 0.761 672 E CB 1.391 31.036 29.700 -0.092 0.000 1.116 672 E HN 0.608 nan 8.360 nan 0.000 0.408 673 L N 3.885 125.074 121.223 -0.058 0.000 2.272 673 L HA 0.274 4.614 4.340 -0.000 0.000 0.289 673 L C 0.053 176.905 176.870 -0.029 0.000 1.032 673 L CA -0.791 54.001 54.840 -0.080 0.000 0.810 673 L CB 1.274 43.250 42.059 -0.139 0.000 1.205 673 L HN 0.501 nan 8.230 nan 0.000 0.422 674 D N 1.999 122.387 120.400 -0.021 0.000 2.551 674 D HA 0.013 4.653 4.640 -0.000 0.000 0.223 674 D C 1.425 177.756 176.300 0.051 0.000 1.144 674 D CA -0.105 53.922 54.000 0.046 0.000 1.025 674 D CB 0.748 41.568 40.800 0.034 0.000 1.085 674 D HN 0.658 nan 8.370 nan 0.000 0.506 675 T N -0.191 114.401 114.554 0.064 0.000 2.951 675 T HA -0.139 4.211 4.350 -0.000 0.000 0.268 675 T C 1.784 176.639 174.700 0.259 0.000 1.073 675 T CA 0.720 62.878 62.100 0.096 0.000 1.134 675 T CB 0.129 69.075 68.868 0.130 0.000 0.884 675 T HN 0.241 nan 8.240 nan 0.000 0.479 676 K N 1.137 121.671 120.400 0.222 0.000 2.002 676 K HA -0.093 4.227 4.320 -0.000 0.000 0.209 676 K C 2.618 179.327 176.600 0.182 0.000 1.048 676 K CA 1.627 58.041 56.287 0.211 0.000 0.930 676 K CB -0.351 32.228 32.500 0.131 0.000 0.714 676 K HN 0.347 nan 8.250 nan 0.000 0.438 677 S N 0.101 115.878 115.700 0.128 0.000 2.368 677 S HA -0.187 4.283 4.470 -0.000 0.000 0.225 677 S C 1.630 176.272 174.600 0.071 0.000 1.030 677 S CA 1.364 59.616 58.200 0.086 0.000 0.999 677 S CB -0.521 62.716 63.200 0.061 0.000 0.844 677 S HN 0.424 nan 8.310 nan 0.000 0.459 678 Y N 0.850 121.109 120.300 -0.069 0.000 2.128 678 Y HA -0.231 4.318 4.550 -0.000 0.000 0.284 678 Y C 1.897 177.694 175.900 -0.173 0.000 1.154 678 Y CA 1.477 59.459 58.100 -0.198 0.000 1.149 678 Y CB -0.547 37.683 38.460 -0.384 0.000 0.976 678 Y HN 0.286 nan 8.280 nan 0.000 0.505 679 W N 0.781 122.100 121.300 0.032 0.000 2.418 679 W HA -0.102 4.558 4.660 -0.000 0.000 0.292 679 W C 2.372 178.844 176.519 -0.078 0.000 1.213 679 W CA 0.794 58.109 57.345 -0.049 0.000 1.283 679 W CB -0.102 29.407 29.460 0.080 0.000 1.119 679 W HN -0.165 nan 8.180 nan 0.000 0.542 680 K N 0.263 120.771 120.400 0.179 0.000 2.057 680 K HA -0.126 4.193 4.320 -0.000 0.000 0.207 680 K C 2.030 178.647 176.600 0.028 0.000 1.049 680 K CA 1.485 57.827 56.287 0.092 0.000 0.931 680 K CB -0.811 31.733 32.500 0.073 0.000 0.714 680 K HN 0.139 nan 8.250 nan 0.000 0.440 681 A N 0.822 123.625 122.820 -0.027 0.000 2.239 681 A HA -0.005 4.315 4.320 -0.000 0.000 0.209 681 A C 1.644 179.172 177.584 -0.093 0.000 1.171 681 A CA 0.729 52.727 52.037 -0.065 0.000 0.768 681 A CB -0.285 18.660 19.000 -0.092 0.000 0.790 681 A HN 0.174 nan 8.150 nan 0.000 0.478 682 L N -1.450 119.723 121.223 -0.084 0.000 2.857 682 L HA 0.276 4.616 4.340 -0.000 0.000 0.249 682 L C 1.401 178.292 176.870 0.035 0.000 1.172 682 L CA 0.355 55.162 54.840 -0.055 0.000 0.980 682 L CB 0.114 42.119 42.059 -0.089 0.000 1.299 682 L HN 0.485 nan 8.230 nan 0.000 0.535 683 G N 1.337 110.158 108.800 0.035 0.000 2.179 683 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.257 683 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.257 683 G C 0.034 174.974 174.900 0.066 0.000 1.010 683 G CA 0.213 45.340 45.100 0.044 0.000 0.736 683 G HN 0.347 nan 8.290 nan 0.000 0.513 684 I N 0.297 120.931 120.570 0.107 0.000 2.474 684 I HA 0.477 4.647 4.170 -0.000 0.000 0.294 684 I C 0.321 176.488 176.117 0.083 0.000 1.005 684 I CA -0.804 60.554 61.300 0.097 0.000 1.113 684 I CB 2.200 40.280 38.000 0.133 0.000 1.289 684 I HN 0.089 nan 8.210 nan 0.000 0.436 685 S N 7.795 123.511 115.700 0.028 0.000 2.415 685 S HA 0.442 4.912 4.470 -0.000 0.000 0.313 685 S C -2.023 172.519 174.600 -0.098 0.000 1.067 685 S CA -1.310 56.890 58.200 0.000 0.000 1.099 685 S CB 0.194 63.400 63.200 0.010 0.000 0.991 685 S HN 0.382 nan 8.310 nan 0.000 0.491 686 P HA 0.230 nan 4.420 nan 0.000 0.279 686 P C 0.449 177.513 177.300 -0.392 0.000 1.276 686 P CA -0.650 62.264 63.100 -0.309 0.000 0.801 686 P CB 0.599 32.254 31.700 -0.075 0.000 1.127 687 F N 0.402 119.894 119.950 -0.763 0.000 2.179 687 F HA 0.038 4.565 4.527 -0.000 0.000 0.292 687 F C 1.019 176.534 175.800 -0.475 0.000 1.089 687 F CA 0.887 58.435 58.000 -0.753 0.000 1.295 687 F CB -0.711 37.692 39.000 -0.995 0.000 1.041 687 F HN 0.288 nan 8.300 nan 0.000 0.487 688 H N 0.502 119.502 119.070 -0.117 0.000 2.562 688 H HA 0.150 4.706 4.556 -0.000 0.000 0.352 688 H C 1.213 176.436 175.328 -0.175 0.000 1.125 688 H CA -0.104 55.854 56.048 -0.150 0.000 1.379 688 H CB 0.673 30.508 29.762 0.121 0.000 1.464 688 H HN 0.067 nan 8.280 nan 0.000 0.563 689 E N 1.449 121.539 120.200 -0.184 0.000 2.107 689 E HA -0.067 4.283 4.350 -0.000 0.000 0.191 689 E C -0.367 176.220 176.600 -0.021 0.000 0.982 689 E CA 1.087 57.381 56.400 -0.176 0.000 0.809 689 E CB 0.213 29.709 29.700 -0.340 0.000 0.756 689 E HN 0.664 nan 8.360 nan 0.000 0.459 690 Y N -3.051 117.278 120.300 0.048 0.000 2.852 690 Y HA 0.606 5.156 4.550 -0.000 0.000 0.350 690 Y C -1.576 174.250 175.900 -0.123 0.000 1.272 690 Y CA -1.665 56.421 58.100 -0.024 0.000 1.086 690 Y CB 0.639 39.081 38.460 -0.030 0.000 1.408 690 Y HN -0.168 nan 8.280 nan 0.000 0.447 691 A N 0.997 123.837 122.820 0.033 0.000 2.357 691 A HA 0.686 5.006 4.320 -0.000 0.000 0.295 691 A C -1.164 176.413 177.584 -0.011 0.000 1.121 691 A CA -0.492 51.375 52.037 -0.284 0.000 0.742 691 A CB 0.748 19.173 19.000 -0.959 0.000 1.181 691 A HN 0.789 nan 8.150 nan 0.000 0.454 692 E N 1.163 121.433 120.200 0.117 0.000 2.207 692 E HA 0.703 5.053 4.350 -0.000 0.000 0.270 692 E C -1.320 175.347 176.600 0.111 0.000 0.927 692 E CA -0.935 55.521 56.400 0.094 0.000 0.799 692 E CB 2.156 31.907 29.700 0.086 0.000 1.172 692 E HN 0.198 nan 8.360 nan 0.000 0.404 693 V N 2.959 122.943 119.914 0.116 0.000 2.407 693 V HA 0.320 4.440 4.120 -0.000 0.000 0.291 693 V C -0.714 175.543 176.094 0.273 0.000 1.018 693 V CA -0.816 61.599 62.300 0.193 0.000 0.842 693 V CB 1.523 33.454 31.823 0.179 0.000 0.996 693 V HN 0.626 nan 8.190 nan 0.000 0.426 694 V N 6.671 126.744 119.914 0.266 0.000 2.448 694 V HA 0.746 4.866 4.120 -0.000 0.000 0.295 694 V C -0.499 175.809 176.094 0.357 0.000 1.025 694 V CA -0.504 61.932 62.300 0.228 0.000 0.859 694 V CB 1.245 33.155 31.823 0.146 0.000 0.988 694 V HN 0.827 nan 8.190 nan 0.000 0.431 695 F N 1.033 121.067 119.950 0.140 0.000 2.713 695 F HA 0.767 5.294 4.527 -0.000 0.000 0.311 695 F C -0.485 175.386 175.800 0.117 0.000 1.141 695 F CA -0.949 57.120 58.000 0.116 0.000 0.939 695 F CB 1.354 40.410 39.000 0.093 0.000 1.325 695 F HN 0.230 nan 8.300 nan 0.000 0.453 696 T N 1.768 116.439 114.554 0.194 0.000 2.837 696 T HA 0.785 5.135 4.350 -0.000 0.000 0.285 696 T C -0.351 174.439 174.700 0.151 0.000 0.984 696 T CA -0.082 62.062 62.100 0.073 0.000 1.049 696 T CB 1.205 70.115 68.868 0.070 0.000 0.947 696 T HN 0.953 nan 8.240 nan 0.000 0.472 697 A N 2.865 125.678 122.820 -0.012 0.000 2.423 697 A HA 0.702 5.022 4.320 -0.000 0.000 0.304 697 A C 0.491 177.969 177.584 -0.176 0.000 1.104 697 A CA -0.877 51.045 52.037 -0.192 0.000 0.757 697 A CB 0.627 19.226 19.000 -0.669 0.000 1.313 697 A HN 0.792 nan 8.150 nan 0.000 0.423 698 N N 0.327 118.995 118.700 -0.052 0.000 2.681 698 N HA -0.232 4.508 4.740 -0.000 0.000 0.250 698 N C 0.372 175.864 175.510 -0.031 0.000 1.133 698 N CA 1.521 54.524 53.050 -0.078 0.000 0.732 698 N CB -0.870 37.391 38.487 -0.376 0.000 1.107 698 N HN 0.887 nan 8.380 nan 0.000 0.559 699 D N -0.972 119.437 120.400 0.015 0.000 2.311 699 D HA -0.055 4.585 4.640 -0.000 0.000 0.212 699 D C -0.060 176.254 176.300 0.023 0.000 0.972 699 D CA 1.050 55.057 54.000 0.012 0.000 0.887 699 D CB -0.088 40.729 40.800 0.028 0.000 0.915 699 D HN 0.199 nan 8.370 nan 0.000 0.497 700 S N -0.345 115.380 115.700 0.041 0.000 2.293 700 S HA 0.625 5.095 4.470 -0.000 0.000 0.154 700 S C 0.318 174.949 174.600 0.052 0.000 1.602 700 S CA -0.491 57.734 58.200 0.041 0.000 1.260 700 S CB 0.984 64.208 63.200 0.040 0.000 1.270 700 S HN 0.708 nan 8.310 nan 0.000 0.416 701 G N 1.852 110.686 108.800 0.057 0.000 2.466 701 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.218 701 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.218 701 G C -1.028 173.952 174.900 0.134 0.000 1.237 701 G CA -0.643 44.512 45.100 0.091 0.000 0.954 701 G HN 0.644 nan 8.290 nan 0.000 0.580 702 H N 1.881 121.008 119.070 0.094 0.000 3.177 702 H HA 0.555 5.111 4.556 -0.000 0.000 0.314 702 H C 0.401 175.839 175.328 0.183 0.000 1.059 702 H CA -0.330 55.812 56.048 0.156 0.000 1.515 702 H CB 0.454 30.310 29.762 0.157 0.000 1.672 702 H HN 0.708 nan 8.280 nan 0.000 0.514 703 R N 1.948 122.658 120.500 0.350 0.000 2.797 703 R HA 0.392 4.732 4.340 -0.000 0.000 0.251 703 R C -0.659 175.928 176.300 0.479 0.000 1.107 703 R CA -1.139 55.094 56.100 0.221 0.000 1.084 703 R CB 1.109 31.328 30.300 -0.135 0.000 1.205 703 R HN 0.413 nan 8.270 nan 0.000 0.515 704 H N 0.372 119.450 119.070 0.012 0.000 2.488 704 H HA 0.298 4.854 4.556 -0.000 0.000 0.322 704 H C -1.018 174.233 175.328 -0.128 0.000 1.078 704 H CA -0.529 55.569 56.048 0.083 0.000 1.260 704 H CB 0.536 30.328 29.762 0.051 0.000 1.425 704 H HN 0.356 nan 8.280 nan 0.000 0.471 705 Y N 0.933 121.309 120.300 0.126 0.000 2.364 705 Y HA 0.380 4.929 4.550 -0.000 0.000 0.340 705 Y C 0.368 176.217 175.900 -0.084 0.000 0.975 705 Y CA -0.653 57.449 58.100 0.004 0.000 1.089 705 Y CB 1.727 40.184 38.460 -0.005 0.000 1.192 705 Y HN 0.443 nan 8.280 nan 0.000 0.454 706 T N 5.220 119.790 114.554 0.027 0.000 2.815 706 T HA 0.507 4.857 4.350 -0.000 0.000 0.289 706 T C -0.340 174.322 174.700 -0.063 0.000 1.000 706 T CA -0.480 61.602 62.100 -0.030 0.000 0.958 706 T CB 0.182 69.034 68.868 -0.027 0.000 0.944 706 T HN 0.400 nan 8.240 nan 0.000 0.442 707 I N 3.459 123.976 120.570 -0.088 0.000 2.291 707 I HA 0.504 4.674 4.170 -0.000 0.000 0.290 707 I C 0.587 176.663 176.117 -0.069 0.000 1.050 707 I CA -0.561 60.681 61.300 -0.098 0.000 1.245 707 I CB 0.779 38.716 38.000 -0.105 0.000 1.405 707 I HN 0.608 nan 8.210 nan 0.000 0.478 708 A N 5.690 128.480 122.820 -0.050 0.000 2.303 708 A HA 0.921 5.241 4.320 -0.000 0.000 0.317 708 A C -0.357 177.216 177.584 -0.017 0.000 1.149 708 A CA -0.398 51.617 52.037 -0.037 0.000 0.822 708 A CB 1.155 20.140 19.000 -0.025 0.000 1.131 708 A HN 0.767 nan 8.150 nan 0.000 0.493 709 A N 1.206 124.013 122.820 -0.022 0.000 2.455 709 A HA 0.651 4.971 4.320 -0.000 0.000 0.300 709 A C -1.502 176.089 177.584 0.012 0.000 1.040 709 A CA -0.383 51.657 52.037 0.005 0.000 0.697 709 A CB 1.275 20.254 19.000 -0.034 0.000 1.265 709 A HN 1.547 nan 8.150 nan 0.000 0.407 710 L N 2.857 124.124 121.223 0.073 0.000 2.325 710 L HA 0.715 5.055 4.340 -0.000 0.000 0.281 710 L C -1.281 175.694 176.870 0.175 0.000 1.004 710 L CA -0.270 54.626 54.840 0.093 0.000 0.823 710 L CB 1.071 43.185 42.059 0.092 0.000 1.236 710 L HN 0.634 nan 8.230 nan 0.000 0.415 711 L N 4.035 125.374 121.223 0.193 0.000 2.325 711 L HA 0.737 5.077 4.340 -0.000 0.000 0.278 711 L C -0.024 177.211 176.870 0.609 0.000 1.023 711 L CA -0.409 54.666 54.840 0.392 0.000 0.811 711 L CB 1.788 44.017 42.059 0.283 0.000 1.249 711 L HN 0.607 nan 8.230 nan 0.000 0.431 712 S N 1.307 117.357 115.700 0.583 0.000 2.588 712 S HA 0.419 4.888 4.470 -0.000 0.000 0.275 712 S C -2.105 172.438 174.600 -0.095 0.000 1.130 712 S CA -0.853 57.506 58.200 0.265 0.000 0.855 712 S CB 2.459 65.757 63.200 0.164 0.000 1.116 712 S HN 0.340 nan 8.310 nan 0.000 0.472 713 P HA -0.072 nan 4.420 nan 0.000 0.216 713 P C 0.033 177.168 177.300 -0.275 0.000 1.153 713 P CA 1.473 64.104 63.100 -0.781 0.000 0.858 713 P CB 0.064 31.460 31.700 -0.506 0.000 0.789 714 Y N -2.039 118.206 120.300 -0.092 0.000 2.660 714 Y HA 0.476 5.026 4.550 -0.000 0.000 0.254 714 Y C 0.696 176.664 175.900 0.113 0.000 1.176 714 Y CA -0.105 57.984 58.100 -0.017 0.000 1.195 714 Y CB 0.556 38.924 38.460 -0.154 0.000 1.190 714 Y HN -0.167 nan 8.280 nan 0.000 0.535 715 S N 0.061 115.969 115.700 0.348 0.000 2.567 715 S HA 0.661 5.131 4.470 -0.000 0.000 0.270 715 S C -1.983 172.804 174.600 0.313 0.000 1.152 715 S CA -0.524 57.839 58.200 0.271 0.000 0.835 715 S CB 0.868 64.139 63.200 0.118 0.000 1.115 715 S HN 0.210 nan 8.310 nan 0.000 0.459 716 Y N -0.157 120.199 120.300 0.092 0.000 2.558 716 Y HA 0.765 5.315 4.550 -0.000 0.000 0.333 716 Y C -0.861 175.052 175.900 0.023 0.000 1.125 716 Y CA -0.694 57.442 58.100 0.059 0.000 1.039 716 Y CB 0.849 39.325 38.460 0.027 0.000 1.331 716 Y HN 0.722 nan 8.280 nan 0.000 0.456 717 S N 1.273 117.082 115.700 0.182 0.000 2.542 717 S HA 0.842 5.311 4.470 -0.000 0.000 0.293 717 S C -1.072 173.623 174.600 0.158 0.000 1.089 717 S CA -0.559 57.695 58.200 0.090 0.000 0.961 717 S CB 2.076 65.304 63.200 0.047 0.000 1.062 717 S HN 1.085 nan 8.310 nan 0.000 0.483 718 T N 0.897 115.522 114.554 0.119 0.000 2.912 718 T HA 0.695 5.045 4.350 -0.000 0.000 0.299 718 T C -1.197 173.531 174.700 0.047 0.000 1.052 718 T CA -0.239 61.919 62.100 0.096 0.000 0.996 718 T CB 1.871 70.819 68.868 0.133 0.000 1.070 718 T HN 0.894 nan 8.240 nan 0.000 0.465 719 T N 2.031 116.596 114.554 0.019 0.000 2.900 719 T HA 0.777 5.127 4.350 -0.000 0.000 0.303 719 T C -1.299 173.385 174.700 -0.027 0.000 1.142 719 T CA -0.327 61.773 62.100 0.001 0.000 1.007 719 T CB 1.297 70.166 68.868 0.002 0.000 1.156 719 T HN 0.929 nan 8.240 nan 0.000 0.490 720 A N 2.529 125.327 122.820 -0.036 0.000 2.337 720 A HA 0.780 5.100 4.320 -0.000 0.000 0.329 720 A C -0.943 176.614 177.584 -0.045 0.000 1.146 720 A CA -0.551 51.447 52.037 -0.064 0.000 0.800 720 A CB 1.281 20.227 19.000 -0.090 0.000 1.220 720 A HN 0.727 nan 8.150 nan 0.000 0.472 721 V N 3.323 123.207 119.914 -0.051 0.000 2.325 721 V HA 0.325 4.445 4.120 -0.000 0.000 0.280 721 V C -0.437 175.605 176.094 -0.088 0.000 1.016 721 V CA -0.481 61.788 62.300 -0.051 0.000 0.818 721 V CB 1.077 32.879 31.823 -0.034 0.000 1.019 721 V HN 0.622 nan 8.190 nan 0.000 0.434 722 V N 4.090 123.926 119.914 -0.130 0.000 2.394 722 V HA 0.638 4.758 4.120 -0.000 0.000 0.282 722 V C 0.296 176.278 176.094 -0.187 0.000 1.031 722 V CA 0.108 62.246 62.300 -0.270 0.000 0.881 722 V CB 1.583 33.214 31.823 -0.320 0.000 0.982 722 V HN 0.894 nan 8.190 nan 0.000 0.451 723 S N 4.294 119.884 115.700 -0.183 0.000 2.667 723 S HA 0.712 5.182 4.470 -0.000 0.000 0.292 723 S C -0.859 173.661 174.600 -0.133 0.000 1.126 723 S CA -0.945 57.187 58.200 -0.114 0.000 0.881 723 S CB 2.152 65.316 63.200 -0.060 0.000 1.132 723 S HN 0.967 nan 8.310 nan 0.000 0.492 724 N N -0.039 118.585 118.700 -0.126 0.000 2.708 724 N HA 0.339 5.079 4.740 -0.000 0.000 0.257 724 N C -3.442 171.988 175.510 -0.134 0.000 1.373 724 N CA -1.485 51.481 53.050 -0.140 0.000 0.843 724 N CB 0.965 39.406 38.487 -0.078 0.000 1.503 724 N HN 0.270 nan 8.380 nan 0.000 0.504 725 P HA -0.015 nan 4.420 nan 0.000 0.258 725 P C -0.425 176.840 177.300 -0.059 0.000 1.563 725 P CA 0.383 63.424 63.100 -0.098 0.000 1.241 725 P CB 0.094 31.744 31.700 -0.084 0.000 1.811 726 Q N 3.357 123.125 119.800 -0.053 0.000 2.368 726 Q HA 0.162 4.502 4.340 -0.000 0.000 0.237 726 Q C 0.134 176.118 176.000 -0.027 0.000 0.987 726 Q CA -0.431 55.350 55.803 -0.036 0.000 0.896 726 Q CB 0.783 29.501 28.738 -0.034 0.000 1.241 726 Q HN 0.490 nan 8.270 nan 0.000 0.485 727 N N 0.000 118.688 118.700 -0.020 0.000 1.763 727 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 727 N CA 0.000 53.041 53.050 -0.015 0.000 0.885 727 N CB 0.000 38.479 38.487 -0.013 0.000 1.341 727 N HN 0.000 nan 8.380 nan 0.000 0.667