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 2vge_1_A DATA FIRST_RESID 616 DATA SEQUENCE SPRKARRARL NPLVLLLDAA LTGELEVVQQ AVKEMNDPSQ PNEEGITALH DATA SEQUENCE NAICGANYSI VDFLITAGAN VNSPDSHGWT PLHCAASCND TVICMALVQH DATA SEQUENCE GAAIFATTLS DGATAFEKCD PYREGYADCA TYLADVEQSM GLMNSGAVYA DATA SEQUENCE LWDYSAEFGD ELSFREGESV TVLRRDGPEE TDWWWAALHG QEGYVPRNYF DATA SEQUENCE GLFPRVKP 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 616 S HA 0.000 nan 4.470 nan 0.000 0.327 616 S C 0.000 174.587 174.600 -0.022 0.000 1.055 616 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 616 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 617 P HA 0.376 nan 4.420 nan 0.000 0.274 617 P C -0.257 177.028 177.300 -0.026 0.000 1.260 617 P CA -0.594 62.490 63.100 -0.025 0.000 0.793 617 P CB 0.353 32.041 31.700 -0.021 0.000 1.048 618 R N 0.472 120.954 120.500 -0.029 0.000 2.615 618 R HA 0.499 4.839 4.340 0.000 0.000 0.270 618 R C -0.356 175.932 176.300 -0.020 0.000 1.081 618 R CA -0.635 55.449 56.100 -0.027 0.000 1.154 618 R CB 0.195 30.474 30.300 -0.033 0.000 1.063 618 R HN 0.410 nan 8.270 nan 0.000 0.519 619 K N 0.010 120.400 120.400 -0.017 0.000 2.536 619 K HA 0.545 4.865 4.320 0.000 0.000 0.269 619 K C -1.299 175.295 176.600 -0.010 0.000 0.965 619 K CA -0.828 55.451 56.287 -0.013 0.000 0.860 619 K CB 1.285 33.778 32.500 -0.012 0.000 1.423 619 K HN 0.698 nan 8.250 nan 0.000 0.438 620 A N 1.731 124.546 122.820 -0.008 0.000 2.520 620 A HA 0.305 4.625 4.320 0.000 0.000 0.245 620 A C 0.130 177.710 177.584 -0.006 0.000 1.072 620 A CA -0.174 51.859 52.037 -0.006 0.000 0.761 620 A CB -0.283 18.714 19.000 -0.005 0.000 1.004 620 A HN 0.773 nan 8.150 nan 0.000 0.499 621 R N 2.448 122.945 120.500 -0.006 0.000 2.801 621 R HA 0.314 4.655 4.340 0.000 0.000 0.273 621 R C -0.395 175.902 176.300 -0.005 0.000 1.080 621 R CA -0.635 55.462 56.100 -0.006 0.000 1.197 621 R CB 0.420 30.718 30.300 -0.005 0.000 1.109 621 R HN 0.567 nan 8.270 nan 0.000 0.535 622 R N 0.679 121.175 120.500 -0.006 0.000 2.489 622 R HA 0.017 4.358 4.340 0.000 0.000 0.287 622 R C 1.138 177.436 176.300 -0.004 0.000 1.053 622 R CA 0.660 56.757 56.100 -0.005 0.000 1.036 622 R CB 0.614 30.911 30.300 -0.006 0.000 0.966 622 R HN 0.932 nan 8.270 nan 0.000 0.432 623 A N 4.353 127.171 122.820 -0.004 0.000 1.971 623 A HA -0.244 4.076 4.320 0.000 0.000 0.222 623 A C 1.548 179.131 177.584 -0.003 0.000 1.182 623 A CA 1.642 53.677 52.037 -0.003 0.000 0.649 623 A CB -0.121 18.878 19.000 -0.003 0.000 0.818 623 A HN 0.667 nan 8.150 nan 0.000 0.458 624 R N -1.146 119.352 120.500 -0.004 0.000 2.359 624 R HA 0.358 4.698 4.340 0.000 0.000 0.231 624 R C -0.499 175.798 176.300 -0.005 0.000 0.913 624 R CA -0.287 55.810 56.100 -0.004 0.000 1.075 624 R CB -0.028 30.270 30.300 -0.004 0.000 1.087 624 R HN 0.396 nan 8.270 nan 0.000 0.515 625 L N 1.629 122.849 121.223 -0.005 0.000 2.350 625 L HA 0.220 4.560 4.340 0.000 0.000 0.275 625 L C 0.029 176.896 176.870 -0.005 0.000 1.099 625 L CA -0.745 54.092 54.840 -0.006 0.000 0.808 625 L CB 0.766 42.821 42.059 -0.006 0.000 1.149 625 L HN 0.043 nan 8.230 nan 0.000 0.442 626 N N 4.243 122.939 118.700 -0.006 0.000 2.411 626 N HA 0.113 4.853 4.740 0.000 0.000 0.259 626 N C -1.587 173.921 175.510 -0.003 0.000 1.103 626 N CA -1.247 51.801 53.050 -0.004 0.000 0.954 626 N CB 1.250 39.733 38.487 -0.006 0.000 1.085 626 N HN 0.399 nan 8.380 nan 0.000 0.485 627 P HA -0.191 nan 4.420 nan 0.000 0.216 627 P C 1.563 178.865 177.300 0.003 0.000 1.150 627 P CA 0.725 63.827 63.100 0.002 0.000 0.843 627 P CB 0.515 32.217 31.700 0.004 0.000 0.787 628 L N -0.046 121.179 121.223 0.003 0.000 2.083 628 L HA -0.103 4.238 4.340 0.000 0.000 0.209 628 L C 2.453 179.323 176.870 -0.000 0.000 1.083 628 L CA 1.586 56.428 54.840 0.004 0.000 0.752 628 L CB -1.192 40.868 42.059 0.003 0.000 0.899 628 L HN -0.235 nan 8.230 nan 0.000 0.433 629 V N -0.346 119.565 119.914 -0.005 0.000 2.343 629 V HA -0.293 3.828 4.120 0.000 0.000 0.247 629 V C 2.511 178.600 176.094 -0.008 0.000 1.051 629 V CA 1.941 64.235 62.300 -0.010 0.000 1.036 629 V CB -0.606 31.210 31.823 -0.012 0.000 0.654 629 V HN 0.434 nan 8.190 nan 0.000 0.451 630 L N -0.716 120.504 121.223 -0.005 0.000 2.141 630 L HA -0.143 4.197 4.340 0.000 0.000 0.209 630 L C 2.458 179.327 176.870 -0.002 0.000 1.094 630 L CA 1.030 55.867 54.840 -0.006 0.000 0.763 630 L CB -0.629 41.427 42.059 -0.005 0.000 0.908 630 L HN 0.357 nan 8.230 nan 0.000 0.437 631 L N 0.260 121.485 121.223 0.004 0.000 1.994 631 L HA -0.188 4.152 4.340 0.000 0.000 0.208 631 L C 2.334 179.211 176.870 0.012 0.000 1.071 631 L CA 1.775 56.622 54.840 0.012 0.000 0.745 631 L CB -0.509 41.563 42.059 0.021 0.000 0.892 631 L HN 0.084 nan 8.230 nan 0.000 0.431 632 L N -0.494 120.733 121.223 0.007 0.000 2.083 632 L HA -0.200 4.140 4.340 0.000 0.000 0.209 632 L C 2.296 179.165 176.870 -0.002 0.000 1.083 632 L CA 1.332 56.175 54.840 0.005 0.000 0.752 632 L CB -0.957 41.099 42.059 -0.004 0.000 0.899 632 L HN 0.343 nan 8.230 nan 0.000 0.433 633 D N 0.405 120.800 120.400 -0.008 0.000 2.117 633 D HA -0.135 4.505 4.640 0.000 0.000 0.198 633 D C 2.256 178.549 176.300 -0.011 0.000 0.982 633 D CA 1.516 55.509 54.000 -0.012 0.000 0.828 633 D CB 0.012 40.804 40.800 -0.014 0.000 0.967 633 D HN 0.299 nan 8.370 nan 0.000 0.464 634 A N 1.129 123.944 122.820 -0.009 0.000 1.972 634 A HA -0.036 4.284 4.320 0.000 0.000 0.219 634 A C 2.286 179.864 177.584 -0.010 0.000 1.169 634 A CA 2.007 54.037 52.037 -0.012 0.000 0.635 634 A CB -0.482 18.510 19.000 -0.013 0.000 0.810 634 A HN 0.243 nan 8.150 nan 0.000 0.446 635 A N -0.951 121.869 122.820 -0.000 0.000 1.968 635 A HA 0.129 4.449 4.320 0.000 0.000 0.217 635 A C 2.043 179.621 177.584 -0.009 0.000 1.169 635 A CA 1.465 53.505 52.037 0.004 0.000 0.638 635 A CB -0.392 18.621 19.000 0.022 0.000 0.812 635 A HN 0.579 nan 8.150 nan 0.000 0.446 636 L N 0.182 121.399 121.223 -0.011 0.000 2.131 636 L HA -0.035 4.305 4.340 0.000 0.000 0.206 636 L C 2.563 179.419 176.870 -0.023 0.000 1.087 636 L CA 2.659 57.488 54.840 -0.018 0.000 0.767 636 L CB -0.564 41.485 42.059 -0.016 0.000 0.917 636 L HN 0.510 nan 8.230 nan 0.000 0.441 637 T N -4.333 110.208 114.554 -0.021 0.000 3.035 637 T HA 0.318 4.668 4.350 0.000 0.000 0.259 637 T C 1.390 176.077 174.700 -0.022 0.000 1.078 637 T CA 0.440 62.527 62.100 -0.020 0.000 1.132 637 T CB 0.082 68.940 68.868 -0.017 0.000 0.900 637 T HN 0.555 nan 8.240 nan 0.000 0.480 638 G N 1.174 109.959 108.800 -0.024 0.000 2.145 638 G HA2 -0.122 3.839 3.960 0.000 0.000 0.145 638 G HA3 -0.122 3.839 3.960 0.000 0.000 0.145 638 G C -0.355 174.528 174.900 -0.028 0.000 1.017 638 G CA -0.430 44.654 45.100 -0.026 0.000 0.682 638 G HN 0.459 nan 8.290 nan 0.000 0.504 639 E N 0.863 121.044 120.200 -0.031 0.000 1.861 639 E HA 0.308 4.658 4.350 0.000 0.000 0.263 639 E C 1.549 178.113 176.600 -0.061 0.000 1.137 639 E CA -0.630 55.746 56.400 -0.040 0.000 0.944 639 E CB 1.154 30.834 29.700 -0.034 0.000 1.092 639 E HN 0.332 nan 8.360 nan 0.000 0.420 640 L N 4.063 125.238 121.223 -0.080 0.000 1.990 640 L HA -0.267 4.074 4.340 0.000 0.000 0.213 640 L C 2.262 179.010 176.870 -0.202 0.000 1.072 640 L CA 2.066 56.821 54.840 -0.141 0.000 0.755 640 L CB -0.246 41.728 42.059 -0.141 0.000 0.889 640 L HN 0.399 nan 8.230 nan 0.000 0.432 641 E N -0.504 119.604 120.200 -0.154 0.000 2.085 641 E HA -0.190 4.160 4.350 0.000 0.000 0.194 641 E C 2.091 178.618 176.600 -0.123 0.000 0.994 641 E CA 2.086 58.396 56.400 -0.150 0.000 0.801 641 E CB -1.455 28.187 29.700 -0.097 0.000 0.743 641 E HN 0.398 nan 8.360 nan 0.000 0.453 642 V N 1.663 121.526 119.914 -0.086 0.000 2.287 642 V HA -0.243 3.877 4.120 0.000 0.000 0.248 642 V C 2.832 178.896 176.094 -0.050 0.000 1.053 642 V CA 1.757 64.024 62.300 -0.054 0.000 1.027 642 V CB -0.593 31.208 31.823 -0.037 0.000 0.646 642 V HN 0.118 nan 8.190 nan 0.000 0.447 643 V N -0.442 119.434 119.914 -0.064 0.000 2.287 643 V HA -0.358 3.762 4.120 0.000 0.000 0.248 643 V C 2.501 178.585 176.094 -0.017 0.000 1.053 643 V CA 2.237 64.527 62.300 -0.017 0.000 1.027 643 V CB -0.779 31.041 31.823 -0.004 0.000 0.646 643 V HN 0.591 nan 8.190 nan 0.000 0.447 644 Q N -0.682 118.975 119.800 -0.239 0.000 2.135 644 Q HA -0.313 4.027 4.340 0.000 0.000 0.204 644 Q C 2.355 178.342 176.000 -0.022 0.000 0.981 644 Q CA 2.058 57.691 55.803 -0.283 0.000 0.856 644 Q CB -0.210 28.248 28.738 -0.466 0.000 0.902 644 Q HN 0.638 nan 8.270 nan 0.000 0.425 645 Q N 0.686 120.463 119.800 -0.037 0.000 2.016 645 Q HA -0.116 4.224 4.340 0.000 0.000 0.200 645 Q C 1.904 177.922 176.000 0.029 0.000 0.978 645 Q CA 1.964 57.766 55.803 -0.002 0.000 0.833 645 Q CB -0.569 28.159 28.738 -0.017 0.000 0.895 645 Q HN 0.313 nan 8.270 nan 0.000 0.427 646 A N -0.092 122.747 122.820 0.032 0.000 1.892 646 A HA -0.177 4.143 4.320 0.000 0.000 0.218 646 A C 2.354 179.979 177.584 0.068 0.000 1.188 646 A CA 1.976 54.039 52.037 0.043 0.000 0.631 646 A CB -1.120 17.905 19.000 0.041 0.000 0.822 646 A HN 0.294 nan 8.150 nan 0.000 0.447 647 V N -0.251 119.734 119.914 0.118 0.000 2.392 647 V HA -0.267 3.853 4.120 0.000 0.000 0.249 647 V C 2.538 178.691 176.094 0.098 0.000 1.059 647 V CA 2.503 64.885 62.300 0.137 0.000 1.051 647 V CB -0.624 31.366 31.823 0.279 0.000 0.658 647 V HN 0.476 nan 8.190 nan 0.000 0.455 648 K N -0.069 120.390 120.400 0.099 0.000 2.103 648 K HA -0.092 4.228 4.320 0.000 0.000 0.204 648 K C 2.142 178.768 176.600 0.043 0.000 1.052 648 K CA 1.139 57.467 56.287 0.068 0.000 0.945 648 K CB -0.281 32.256 32.500 0.063 0.000 0.722 648 K HN 0.547 nan 8.250 nan 0.000 0.443 649 E N 0.490 120.712 120.200 0.038 0.000 2.046 649 E HA -0.070 4.280 4.350 0.000 0.000 0.190 649 E C 0.579 177.193 176.600 0.024 0.000 0.982 649 E CA 0.412 56.828 56.400 0.026 0.000 0.800 649 E CB 0.087 29.799 29.700 0.021 0.000 0.756 649 E HN 0.276 nan 8.360 nan 0.000 0.449 650 M N 0.063 119.680 119.600 0.028 0.000 2.226 650 M HA 0.131 4.611 4.480 0.000 0.000 0.324 650 M C 0.382 176.695 176.300 0.021 0.000 1.112 650 M CA -0.006 55.308 55.300 0.024 0.000 1.176 650 M CB 0.562 33.178 32.600 0.027 0.000 1.430 650 M HN -0.204 nan 8.290 nan 0.000 0.462 651 N N 0.354 119.064 118.700 0.017 0.000 2.368 651 N HA 0.012 4.753 4.740 0.000 0.000 0.176 651 N C -0.627 174.889 175.510 0.011 0.000 1.021 651 N CA 0.816 53.874 53.050 0.013 0.000 0.888 651 N CB 0.202 38.697 38.487 0.012 0.000 0.995 651 N HN 0.675 nan 8.380 nan 0.000 0.437 652 D N 0.353 120.761 120.400 0.013 0.000 2.505 652 D HA 0.198 4.838 4.640 0.000 0.000 0.250 652 D C -1.975 174.333 176.300 0.013 0.000 1.164 652 D CA -2.001 52.005 54.000 0.011 0.000 0.870 652 D CB 2.148 42.958 40.800 0.016 0.000 1.160 652 D HN -0.055 nan 8.370 nan 0.000 0.549 653 P HA -0.030 nan 4.420 nan 0.000 0.228 653 P C 0.485 177.792 177.300 0.013 0.000 1.151 653 P CA 0.347 63.448 63.100 0.003 0.000 0.770 653 P CB 0.429 32.107 31.700 -0.036 0.000 0.786 654 S N -0.888 114.822 115.700 0.017 0.000 2.597 654 S HA 0.063 4.533 4.470 0.000 0.000 0.224 654 S C 0.799 175.428 174.600 0.048 0.000 0.955 654 S CA -0.270 57.952 58.200 0.036 0.000 0.933 654 S CB -0.508 62.713 63.200 0.035 0.000 0.788 654 S HN 0.118 nan 8.310 nan 0.000 0.488 655 Q N 3.854 123.677 119.800 0.037 0.000 2.239 655 Q HA 0.101 4.442 4.340 0.000 0.000 0.286 655 Q C -2.396 173.624 176.000 0.034 0.000 1.102 655 Q CA -0.977 54.846 55.803 0.032 0.000 0.936 655 Q CB 0.326 29.079 28.738 0.025 0.000 1.127 655 Q HN 0.177 nan 8.270 nan 0.000 0.380 656 P HA 0.226 nan 4.420 nan 0.000 0.287 656 P C -1.044 176.253 177.300 -0.005 0.000 1.279 656 P CA -0.675 62.433 63.100 0.014 0.000 0.867 656 P CB 1.153 32.863 31.700 0.015 0.000 1.127 657 N N 0.017 118.702 118.700 -0.025 0.000 2.443 657 N HA 0.044 4.784 4.740 0.000 0.000 0.294 657 N C 0.921 176.410 175.510 -0.035 0.000 1.289 657 N CA -0.184 52.848 53.050 -0.029 0.000 0.966 657 N CB -0.545 37.917 38.487 -0.040 0.000 1.122 657 N HN 0.350 nan 8.380 nan 0.000 0.569 658 E N -0.808 119.371 120.200 -0.036 0.000 2.265 658 E HA -0.108 4.242 4.350 0.000 0.000 0.196 658 E C 0.170 176.742 176.600 -0.047 0.000 0.996 658 E CA 0.782 57.163 56.400 -0.033 0.000 0.832 658 E CB 0.100 29.783 29.700 -0.029 0.000 0.756 658 E HN 0.508 nan 8.360 nan 0.000 0.491 659 E N -0.767 119.388 120.200 -0.075 0.000 2.463 659 E HA 0.061 4.411 4.350 0.000 0.000 0.193 659 E C 1.081 177.600 176.600 -0.135 0.000 1.041 659 E CA 0.424 56.756 56.400 -0.112 0.000 0.879 659 E CB 0.862 30.470 29.700 -0.154 0.000 0.997 659 E HN 0.346 nan 8.360 nan 0.000 0.478 660 G N 1.867 110.607 108.800 -0.099 0.000 2.184 660 G HA2 -0.303 3.657 3.960 0.000 0.000 0.264 660 G HA3 -0.303 3.657 3.960 0.000 0.000 0.264 660 G C 0.417 175.198 174.900 -0.197 0.000 0.975 660 G CA 0.182 45.223 45.100 -0.099 0.000 0.642 660 G HN 0.302 nan 8.290 nan 0.000 0.536 661 I N 2.443 122.878 120.570 -0.224 0.000 2.471 661 I HA 0.390 4.560 4.170 0.000 0.000 0.286 661 I C 1.250 177.310 176.117 -0.094 0.000 1.079 661 I CA 0.475 61.599 61.300 -0.293 0.000 1.398 661 I CB 0.971 38.844 38.000 -0.212 0.000 1.403 661 I HN 0.310 nan 8.210 nan 0.000 0.530 662 T N 2.218 116.808 114.554 0.060 0.000 2.949 662 T HA 0.556 4.906 4.350 0.000 0.000 0.287 662 T C 1.038 175.834 174.700 0.159 0.000 1.034 662 T CA -0.331 61.872 62.100 0.171 0.000 1.018 662 T CB 1.898 70.926 68.868 0.266 0.000 1.135 662 T HN 0.568 nan 8.240 nan 0.000 0.532 663 A N 0.577 123.456 122.820 0.098 0.000 1.917 663 A HA -0.030 4.290 4.320 0.000 0.000 0.219 663 A C 2.131 179.759 177.584 0.073 0.000 1.182 663 A CA 1.769 53.850 52.037 0.073 0.000 0.633 663 A CB -1.121 17.917 19.000 0.063 0.000 0.819 663 A HN 0.830 nan 8.150 nan 0.000 0.448 664 L N -0.705 120.556 121.223 0.062 0.000 2.083 664 L HA -0.163 4.177 4.340 0.000 0.000 0.209 664 L C 2.195 179.065 176.870 0.000 0.000 1.083 664 L CA 2.507 57.348 54.840 0.002 0.000 0.752 664 L CB -0.935 41.090 42.059 -0.056 0.000 0.899 664 L HN 0.555 nan 8.230 nan 0.000 0.433 665 H N -0.686 118.399 119.070 0.025 0.000 2.319 665 H HA -0.128 4.428 4.556 0.000 0.000 0.299 665 H C 2.059 177.393 175.328 0.012 0.000 1.092 665 H CA 2.077 58.146 56.048 0.035 0.000 1.302 665 H CB -0.146 29.636 29.762 0.032 0.000 1.373 665 H HN 0.358 nan 8.280 nan 0.000 0.497 666 N N -0.073 118.706 118.700 0.133 0.000 2.188 666 N HA -0.067 4.673 4.740 0.000 0.000 0.184 666 N C 1.879 177.397 175.510 0.013 0.000 1.018 666 N CA 1.022 54.103 53.050 0.052 0.000 0.858 666 N CB -0.375 38.130 38.487 0.030 0.000 0.989 666 N HN 0.405 nan 8.380 nan 0.000 0.426 667 A N 0.759 123.584 122.820 0.007 0.000 1.933 667 A HA -0.061 4.259 4.320 0.000 0.000 0.218 667 A C 2.234 179.773 177.584 -0.075 0.000 1.175 667 A CA 0.865 52.883 52.037 -0.031 0.000 0.628 667 A CB -0.593 18.396 19.000 -0.017 0.000 0.814 667 A HN 0.220 nan 8.150 nan 0.000 0.444 668 I N -0.629 119.911 120.570 -0.049 0.000 2.142 668 I HA -0.319 3.851 4.170 0.000 0.000 0.240 668 I C 2.438 178.524 176.117 -0.052 0.000 1.078 668 I CA 1.275 62.539 61.300 -0.061 0.000 1.343 668 I CB -0.537 37.457 38.000 -0.011 0.000 1.046 668 I HN 0.358 nan 8.210 nan 0.000 0.405 669 C N 0.911 120.209 119.300 -0.004 0.000 2.419 669 C HA -0.078 4.382 4.460 0.000 0.000 0.281 669 C C 2.688 177.659 174.990 -0.031 0.000 1.336 669 C CA 1.042 60.062 59.018 0.004 0.000 1.770 669 C CB -1.736 26.017 27.740 0.022 0.000 1.929 669 C HN 0.689 nan 8.230 nan 0.000 0.509 670 G N -0.765 108.001 108.800 -0.056 0.000 2.813 670 G HA2 0.326 4.286 3.960 0.000 0.000 0.209 670 G HA3 0.326 4.286 3.960 0.000 0.000 0.209 670 G C 1.040 175.863 174.900 -0.129 0.000 1.150 670 G CA 0.779 45.837 45.100 -0.070 0.000 0.785 670 G HN 1.029 nan 8.290 nan 0.000 0.535 671 A N 0.222 122.911 122.820 -0.217 0.000 2.869 671 A HA -0.171 4.149 4.320 0.000 0.000 0.280 671 A C 0.550 177.775 177.584 -0.599 0.000 1.458 671 A CA 0.621 52.384 52.037 -0.457 0.000 0.776 671 A CB -2.135 16.723 19.000 -0.237 0.000 1.028 671 A HN 0.368 nan 8.150 nan 0.000 0.547 672 N N 0.211 118.673 118.700 -0.396 0.000 3.229 672 N HA 0.344 5.085 4.740 0.000 0.000 0.275 672 N C 0.752 176.139 175.510 -0.204 0.000 1.225 672 N CA -0.076 52.836 53.050 -0.229 0.000 1.119 672 N CB 0.037 38.462 38.487 -0.103 0.000 1.392 672 N HN 0.539 nan 8.380 nan 0.000 0.520 673 Y N 0.620 120.920 120.300 0.001 0.000 2.139 673 Y HA -0.279 4.271 4.550 0.001 0.000 0.282 673 Y C 2.647 178.548 175.900 0.001 0.000 1.179 673 Y CA 1.251 59.348 58.100 -0.005 0.000 1.161 673 Y CB -0.448 38.005 38.460 -0.011 0.000 0.970 673 Y HN 0.336 nan 8.280 nan 0.000 0.511 674 S N -0.235 115.551 115.700 0.143 0.000 2.368 674 S HA -0.152 4.318 4.470 0.000 0.000 0.225 674 S C 1.906 176.559 174.600 0.088 0.000 1.030 674 S CA 1.415 59.671 58.200 0.093 0.000 0.999 674 S CB -0.466 62.768 63.200 0.057 0.000 0.844 674 S HN 0.312 nan 8.310 nan 0.000 0.459 675 I N 1.069 121.675 120.570 0.059 0.000 2.353 675 I HA -0.067 4.103 4.170 0.000 0.000 0.248 675 I C 2.276 178.461 176.117 0.113 0.000 1.119 675 I CA 0.696 62.051 61.300 0.092 0.000 1.417 675 I CB -0.575 37.448 38.000 0.039 0.000 1.078 675 I HN 0.130 nan 8.210 nan 0.000 0.421 676 V N 0.690 120.628 119.914 0.041 0.000 2.261 676 V HA -0.306 3.814 4.120 0.000 0.000 0.246 676 V C 2.127 178.215 176.094 -0.010 0.000 1.047 676 V CA 2.087 64.389 62.300 0.003 0.000 1.015 676 V CB -0.715 31.095 31.823 -0.022 0.000 0.642 676 V HN 0.403 nan 8.190 nan 0.000 0.446 677 D N -0.477 119.934 120.400 0.018 0.000 2.123 677 D HA -0.200 4.440 4.640 0.000 0.000 0.196 677 D C 1.942 178.232 176.300 -0.018 0.000 0.992 677 D CA 1.503 55.486 54.000 -0.027 0.000 0.833 677 D CB -0.336 40.472 40.800 0.014 0.000 0.954 677 D HN 0.468 nan 8.370 nan 0.000 0.455 678 F N 1.733 121.650 119.950 -0.055 0.000 2.095 678 F HA -0.167 4.360 4.527 0.000 0.000 0.298 678 F C 2.202 177.969 175.800 -0.055 0.000 1.104 678 F CA 1.210 59.182 58.000 -0.047 0.000 1.232 678 F CB -0.497 38.485 39.000 -0.031 0.000 0.987 678 F HN -0.135 nan 8.300 nan 0.000 0.475 679 L N -0.133 120.971 121.223 -0.199 0.000 2.046 679 L HA -0.232 4.109 4.340 0.000 0.000 0.208 679 L C 2.557 179.263 176.870 -0.272 0.000 1.077 679 L CA 1.344 56.021 54.840 -0.272 0.000 0.747 679 L CB -0.703 41.319 42.059 -0.062 0.000 0.896 679 L HN 0.207 nan 8.230 nan 0.000 0.432 680 I N -0.565 119.867 120.570 -0.230 0.000 2.142 680 I HA -0.276 3.895 4.170 0.000 0.000 0.240 680 I C 2.509 178.468 176.117 -0.263 0.000 1.078 680 I CA 1.608 62.756 61.300 -0.254 0.000 1.343 680 I CB -0.530 37.251 38.000 -0.364 0.000 1.046 680 I HN 0.237 nan 8.210 nan 0.000 0.405 681 T N 0.833 115.221 114.554 -0.277 0.000 2.803 681 T HA -0.152 4.198 4.350 0.000 0.000 0.269 681 T C 1.810 176.364 174.700 -0.243 0.000 1.052 681 T CA 1.415 63.383 62.100 -0.219 0.000 1.136 681 T CB -0.256 68.507 68.868 -0.173 0.000 0.864 681 T HN 0.485 nan 8.240 nan 0.000 0.467 682 A N 0.231 122.821 122.820 -0.384 0.000 2.206 682 A HA 0.465 4.786 4.320 0.000 0.000 0.211 682 A C 1.895 179.350 177.584 -0.214 0.000 1.158 682 A CA 0.989 52.804 52.037 -0.370 0.000 0.761 682 A CB -0.659 17.966 19.000 -0.625 0.000 0.801 682 A HN 0.773 nan 8.150 nan 0.000 0.473 683 G N -2.174 106.520 108.800 -0.178 0.000 2.134 683 G HA2 0.151 4.111 3.960 0.000 0.000 0.209 683 G HA3 0.151 4.111 3.960 0.000 0.000 0.209 683 G C 0.332 175.173 174.900 -0.097 0.000 0.993 683 G CA 0.119 45.150 45.100 -0.114 0.000 0.669 683 G HN 1.560 nan 8.290 nan 0.000 0.519 684 A N 0.165 122.915 122.820 -0.117 0.000 2.520 684 A HA 0.475 4.795 4.320 0.000 0.000 0.245 684 A C 0.826 178.374 177.584 -0.060 0.000 1.072 684 A CA 0.481 52.471 52.037 -0.078 0.000 0.761 684 A CB 0.194 19.143 19.000 -0.085 0.000 1.004 684 A HN 0.922 nan 8.150 nan 0.000 0.499 685 N N 2.516 121.199 118.700 -0.028 0.000 2.411 685 N HA 0.003 4.743 4.740 0.000 0.000 0.282 685 N C 1.117 176.612 175.510 -0.026 0.000 1.322 685 N CA 0.554 53.593 53.050 -0.018 0.000 0.943 685 N CB 0.472 38.977 38.487 0.029 0.000 1.266 685 N HN 0.714 nan 8.380 nan 0.000 0.486 686 V N 1.067 120.951 119.914 -0.051 0.000 3.383 686 V HA -0.002 4.118 4.120 0.000 0.000 0.272 686 V C 0.618 176.693 176.094 -0.032 0.000 1.181 686 V CA 1.377 63.644 62.300 -0.055 0.000 1.171 686 V CB -0.810 30.984 31.823 -0.048 0.000 0.800 686 V HN 0.571 nan 8.190 nan 0.000 0.515 687 N N 0.375 119.081 118.700 0.010 0.000 2.171 687 N HA 0.144 4.884 4.740 0.000 0.000 0.212 687 N C 0.171 175.802 175.510 0.201 0.000 1.184 687 N CA 0.400 53.513 53.050 0.105 0.000 0.888 687 N CB 0.540 39.099 38.487 0.119 0.000 1.038 687 N HN 0.558 nan 8.380 nan 0.000 0.517 688 S N 2.285 118.085 115.700 0.167 0.000 2.555 688 S HA 0.120 4.591 4.470 0.000 0.000 0.293 688 S C -2.418 172.380 174.600 0.330 0.000 1.248 688 S CA -0.953 57.385 58.200 0.231 0.000 1.096 688 S CB 0.323 63.650 63.200 0.212 0.000 0.881 688 S HN 0.101 nan 8.310 nan 0.000 0.498 689 P HA 0.334 nan 4.420 nan 0.000 0.288 689 P C -0.759 176.656 177.300 0.192 0.000 1.267 689 P CA -0.545 62.730 63.100 0.291 0.000 0.815 689 P CB 1.025 32.855 31.700 0.217 0.000 0.989 690 D N 0.512 120.997 120.400 0.143 0.000 2.478 690 D HA 0.023 4.663 4.640 0.000 0.000 0.269 690 D C 1.407 177.722 176.300 0.026 0.000 1.232 690 D CA -0.494 53.476 54.000 -0.050 0.000 1.059 690 D CB -0.395 40.248 40.800 -0.261 0.000 1.104 690 D HN 0.269 nan 8.370 nan 0.000 0.566 691 S N -1.297 114.383 115.700 -0.032 0.000 2.423 691 S HA -0.304 4.166 4.470 0.000 0.000 0.238 691 S C 1.320 176.048 174.600 0.213 0.000 1.028 691 S CA 1.276 59.510 58.200 0.056 0.000 1.000 691 S CB -1.062 62.150 63.200 0.020 0.000 0.797 691 S HN 0.630 nan 8.310 nan 0.000 0.487 692 H N 0.671 119.750 119.070 0.014 0.000 2.539 692 H HA 0.346 4.902 4.556 0.000 0.000 0.269 692 H C 1.636 177.100 175.328 0.226 0.000 0.980 692 H CA -0.173 55.929 56.048 0.089 0.000 1.152 692 H CB 0.095 29.864 29.762 0.011 0.000 1.407 692 H HN 0.628 nan 8.280 nan 0.000 0.564 693 G N 0.747 109.731 108.800 0.306 0.000 2.143 693 G HA2 -0.246 3.715 3.960 0.000 0.000 0.249 693 G HA3 -0.246 3.715 3.960 0.000 0.000 0.249 693 G C -0.491 174.577 174.900 0.280 0.000 0.981 693 G CA -0.248 44.995 45.100 0.239 0.000 0.665 693 G HN 0.246 nan 8.290 nan 0.000 0.528 694 W N 2.013 123.349 121.300 0.060 0.000 2.345 694 W HA 0.582 5.242 4.660 0.000 0.000 0.308 694 W C 1.222 177.963 176.519 0.370 0.000 1.273 694 W CA 0.245 57.656 57.345 0.111 0.000 1.243 694 W CB 0.710 30.233 29.460 0.105 0.000 1.260 694 W HN 0.402 nan 8.180 nan 0.000 0.509 695 T N 0.974 115.952 114.554 0.707 0.000 2.897 695 T HA 0.361 4.711 4.350 0.000 0.000 0.278 695 T C -1.888 172.954 174.700 0.237 0.000 0.981 695 T CA -1.930 60.429 62.100 0.432 0.000 0.973 695 T CB 1.729 70.758 68.868 0.270 0.000 1.092 695 T HN 0.044 nan 8.240 nan 0.000 0.543 696 P HA -0.031 nan 4.420 nan 0.000 0.218 696 P C 1.599 178.895 177.300 -0.008 0.000 1.148 696 P CA 0.347 63.346 63.100 -0.167 0.000 0.822 696 P CB -0.036 31.528 31.700 -0.226 0.000 0.784 697 L N -1.342 119.867 121.223 -0.024 0.000 2.093 697 L HA -0.170 4.170 4.340 0.000 0.000 0.208 697 L C 2.126 178.970 176.870 -0.044 0.000 1.085 697 L CA 2.007 56.813 54.840 -0.055 0.000 0.755 697 L CB -1.248 40.730 42.059 -0.134 0.000 0.904 697 L HN 0.058 nan 8.230 nan 0.000 0.435 698 H N -2.224 116.856 119.070 0.016 0.000 2.353 698 H HA -0.175 4.381 4.556 0.000 0.000 0.300 698 H C 2.327 177.689 175.328 0.056 0.000 1.090 698 H CA 1.899 57.894 56.048 -0.090 0.000 1.327 698 H CB -0.300 29.301 29.762 -0.268 0.000 1.383 698 H HN 0.424 nan 8.280 nan 0.000 0.508 699 C N 0.318 119.852 119.300 0.391 0.000 2.446 699 C HA -0.042 4.419 4.460 0.000 0.000 0.277 699 C C 3.071 178.201 174.990 0.233 0.000 1.275 699 C CA 0.727 59.998 59.018 0.422 0.000 1.727 699 C CB -1.015 26.942 27.740 0.362 0.000 2.010 699 C HN 0.686 nan 8.230 nan 0.000 0.486 700 A N 0.826 123.731 122.820 0.143 0.000 1.902 700 A HA 0.044 4.364 4.320 0.000 0.000 0.217 700 A C 2.369 180.015 177.584 0.105 0.000 1.181 700 A CA 2.156 54.252 52.037 0.098 0.000 0.623 700 A CB -0.889 18.151 19.000 0.066 0.000 0.818 700 A HN 0.577 nan 8.150 nan 0.000 0.443 701 A N 0.248 123.124 122.820 0.094 0.000 1.898 701 A HA -0.071 4.250 4.320 0.000 0.000 0.216 701 A C 2.481 180.127 177.584 0.104 0.000 1.181 701 A CA 2.215 54.298 52.037 0.077 0.000 0.620 701 A CB -0.995 18.023 19.000 0.030 0.000 0.819 701 A HN 1.076 nan 8.150 nan 0.000 0.442 702 S N -1.393 114.393 115.700 0.143 0.000 2.469 702 S HA -0.139 4.331 4.470 0.000 0.000 0.238 702 S C 1.437 176.146 174.600 0.181 0.000 0.998 702 S CA 1.320 59.635 58.200 0.193 0.000 0.957 702 S CB -0.991 62.416 63.200 0.346 0.000 0.764 702 S HN 0.530 nan 8.310 nan 0.000 0.514 703 C N 1.462 120.855 119.300 0.156 0.000 2.906 703 C HA 0.419 4.880 4.460 0.000 0.000 0.274 703 C C 0.715 175.776 174.990 0.119 0.000 1.257 703 C CA -0.569 58.526 59.018 0.127 0.000 1.695 703 C CB -1.519 26.282 27.740 0.102 0.000 1.958 703 C HN 0.613 nan 8.230 nan 0.000 0.619 704 N N 1.225 119.998 118.700 0.122 0.000 2.714 704 N HA -0.166 4.575 4.740 0.000 0.000 0.250 704 N C -0.437 175.128 175.510 0.091 0.000 1.117 704 N CA 1.172 54.286 53.050 0.108 0.000 0.719 704 N CB -1.136 37.430 38.487 0.131 0.000 1.081 704 N HN 0.622 nan 8.380 nan 0.000 0.557 705 D N 0.581 121.038 120.400 0.095 0.000 2.470 705 D HA 0.172 4.812 4.640 0.000 0.000 0.226 705 D C 0.883 177.228 176.300 0.074 0.000 1.196 705 D CA 0.062 54.123 54.000 0.102 0.000 0.979 705 D CB 0.355 41.226 40.800 0.118 0.000 1.059 705 D HN 0.157 nan 8.370 nan 0.000 0.515 706 T N 1.632 116.204 114.554 0.030 0.000 2.720 706 T HA -0.142 4.208 4.350 0.000 0.000 0.268 706 T C 2.135 176.752 174.700 -0.138 0.000 1.037 706 T CA 0.813 62.876 62.100 -0.061 0.000 1.144 706 T CB 0.106 68.911 68.868 -0.104 0.000 0.864 706 T HN 0.267 nan 8.240 nan 0.000 0.444 707 V N 1.717 121.589 119.914 -0.070 0.000 2.332 707 V HA -0.157 3.963 4.120 0.000 0.000 0.248 707 V C 2.489 178.587 176.094 0.007 0.000 1.055 707 V CA 1.301 63.558 62.300 -0.071 0.000 1.038 707 V CB -0.588 31.184 31.823 -0.085 0.000 0.651 707 V HN 0.442 nan 8.190 nan 0.000 0.450 708 I N -0.676 119.956 120.570 0.104 0.000 2.202 708 I HA -0.209 3.961 4.170 0.000 0.000 0.242 708 I C 2.689 178.833 176.117 0.045 0.000 1.091 708 I CA 1.366 62.720 61.300 0.090 0.000 1.368 708 I CB -1.546 36.503 38.000 0.081 0.000 1.058 708 I HN 0.376 nan 8.210 nan 0.000 0.410 709 C N 0.795 120.126 119.300 0.053 0.000 2.398 709 C HA -0.240 4.220 4.460 0.000 0.000 0.276 709 C C 3.063 178.134 174.990 0.136 0.000 1.222 709 C CA 1.083 60.169 59.018 0.112 0.000 1.746 709 C CB -0.951 26.910 27.740 0.203 0.000 2.039 709 C HN 0.481 nan 8.230 nan 0.000 0.470 710 M N 0.824 120.409 119.600 -0.024 0.000 2.080 710 M HA -0.163 4.317 4.480 0.000 0.000 0.260 710 M C 2.551 178.852 176.300 0.001 0.000 1.068 710 M CA 2.147 57.413 55.300 -0.056 0.000 1.109 710 M CB -0.636 31.787 32.600 -0.295 0.000 1.342 710 M HN 0.454 nan 8.290 nan 0.000 0.405 711 A N 0.513 123.335 122.820 0.004 0.000 1.940 711 A HA -0.136 4.184 4.320 0.000 0.000 0.219 711 A C 2.117 179.773 177.584 0.120 0.000 1.176 711 A CA 1.496 53.566 52.037 0.056 0.000 0.631 711 A CB -0.924 18.078 19.000 0.003 0.000 0.814 711 A HN 0.460 nan 8.150 nan 0.000 0.446 712 L N -0.891 120.368 121.223 0.060 0.000 2.044 712 L HA -0.124 4.217 4.340 0.000 0.000 0.205 712 L C 2.535 179.445 176.870 0.068 0.000 1.075 712 L CA 0.956 55.827 54.840 0.052 0.000 0.747 712 L CB -0.620 41.454 42.059 0.024 0.000 0.903 712 L HN 0.228 nan 8.230 nan 0.000 0.435 713 V N -0.276 119.687 119.914 0.082 0.000 2.332 713 V HA -0.319 3.801 4.120 0.000 0.000 0.248 713 V C 2.301 178.403 176.094 0.014 0.000 1.055 713 V CA 1.746 64.107 62.300 0.103 0.000 1.038 713 V CB -0.567 31.370 31.823 0.191 0.000 0.651 713 V HN 0.514 nan 8.190 nan 0.000 0.450 714 Q N -1.094 118.559 119.800 -0.244 0.000 2.500 714 Q HA -0.108 4.233 4.340 0.000 0.000 0.213 714 Q C 0.719 176.247 176.000 -0.786 0.000 0.974 714 Q CA 0.834 56.081 55.803 -0.927 0.000 0.918 714 Q CB 0.008 28.226 28.738 -0.867 0.000 0.980 714 Q HN 0.786 nan 8.270 nan 0.000 0.505 715 H N -1.705 117.257 119.070 -0.181 0.000 2.549 715 H HA 0.299 4.855 4.556 0.000 0.000 0.253 715 H C 0.376 175.662 175.328 -0.069 0.000 1.170 715 H CA 0.297 56.277 56.048 -0.114 0.000 0.943 715 H CB 1.133 30.824 29.762 -0.118 0.000 1.849 715 H HN 0.242 nan 8.280 nan 0.000 0.603 716 G N 0.248 109.069 108.800 0.036 0.000 2.131 716 G HA2 -0.149 3.811 3.960 0.000 0.000 0.201 716 G HA3 -0.149 3.811 3.960 0.000 0.000 0.201 716 G C 0.324 175.203 174.900 -0.035 0.000 1.000 716 G CA -0.147 44.950 45.100 -0.005 0.000 0.680 716 G HN 0.657 nan 8.290 nan 0.000 0.514 717 A N 0.014 122.843 122.820 0.014 0.000 2.401 717 A HA 0.802 5.122 4.320 0.000 0.000 0.259 717 A C 0.941 178.535 177.584 0.016 0.000 1.103 717 A CA 0.787 52.822 52.037 -0.003 0.000 0.789 717 A CB 0.674 19.680 19.000 0.009 0.000 1.035 717 A HN 2.071 nan 8.150 nan 0.000 0.491 718 A N 3.328 126.161 122.820 0.022 0.000 2.437 718 A HA 0.446 4.767 4.320 0.000 0.000 0.303 718 A C 1.119 178.735 177.584 0.054 0.000 1.324 718 A CA -0.551 51.548 52.037 0.103 0.000 0.983 718 A CB -0.448 18.700 19.000 0.246 0.000 1.142 718 A HN 0.703 nan 8.150 nan 0.000 0.541 719 I N 1.625 122.213 120.570 0.030 0.000 2.194 719 I HA -0.239 3.932 4.170 0.000 0.000 0.246 719 I C 1.324 177.248 176.117 -0.321 0.000 1.093 719 I CA 1.919 63.118 61.300 -0.169 0.000 1.355 719 I CB -1.147 36.714 38.000 -0.232 0.000 1.046 719 I HN 0.672 nan 8.210 nan 0.000 0.413 720 F N 1.030 121.020 119.950 0.067 0.000 2.660 720 F HA 0.411 4.938 4.527 0.000 0.000 0.302 720 F C 1.406 177.233 175.800 0.045 0.000 1.103 720 F CA -0.445 57.579 58.000 0.040 0.000 1.340 720 F CB -0.508 38.488 39.000 -0.007 0.000 1.048 720 F HN -0.134 nan 8.300 nan 0.000 0.551 721 A N 0.688 123.605 122.820 0.162 0.000 2.498 721 A HA 0.432 4.753 4.320 0.000 0.000 0.239 721 A C 0.621 178.350 177.584 0.243 0.000 1.068 721 A CA 0.278 52.424 52.037 0.181 0.000 0.766 721 A CB -0.207 18.903 19.000 0.185 0.000 1.003 721 A HN 0.285 nan 8.150 nan 0.000 0.497 722 T N -0.541 114.150 114.554 0.228 0.000 2.887 722 T HA 0.668 5.019 4.350 0.000 0.000 0.288 722 T C 0.126 174.861 174.700 0.058 0.000 1.021 722 T CA -0.039 62.172 62.100 0.186 0.000 1.000 722 T CB 1.117 70.050 68.868 0.108 0.000 1.034 722 T HN 1.068 nan 8.240 nan 0.000 0.467 723 T N 0.737 115.188 114.554 -0.171 0.000 2.860 723 T HA 0.338 4.688 4.350 0.000 0.000 0.299 723 T C 1.452 176.140 174.700 -0.020 0.000 1.045 723 T CA -0.922 61.054 62.100 -0.207 0.000 1.071 723 T CB 0.432 69.053 68.868 -0.411 0.000 0.985 723 T HN 0.568 nan 8.240 nan 0.000 0.537 724 L N 0.950 122.206 121.223 0.054 0.000 2.056 724 L HA 0.012 4.352 4.340 0.000 0.000 0.207 724 L C 1.786 178.672 176.870 0.027 0.000 1.078 724 L CA 0.853 55.722 54.840 0.048 0.000 0.749 724 L CB -0.436 41.662 42.059 0.066 0.000 0.901 724 L HN 0.889 nan 8.230 nan 0.000 0.433 725 S N -0.464 115.265 115.700 0.047 0.000 2.565 725 S HA 0.036 4.506 4.470 0.000 0.000 0.274 725 S C 0.710 175.329 174.600 0.032 0.000 1.309 725 S CA -0.187 58.028 58.200 0.025 0.000 1.043 725 S CB 1.119 64.345 63.200 0.043 0.000 0.939 725 S HN 0.558 nan 8.310 nan 0.000 0.504 726 D N 0.932 121.345 120.400 0.023 0.000 3.043 726 D HA -0.295 4.345 4.640 0.000 0.000 0.215 726 D C 0.931 177.240 176.300 0.014 0.000 1.165 726 D CA 1.404 55.418 54.000 0.022 0.000 0.953 726 D CB -1.974 38.846 40.800 0.034 0.000 1.115 726 D HN 1.899 nan 8.370 nan 0.000 0.392 727 G N 0.695 109.498 108.800 0.004 0.000 2.390 727 G HA2 -0.010 3.950 3.960 0.000 0.000 0.299 727 G HA3 -0.010 3.950 3.960 0.000 0.000 0.299 727 G C 0.459 175.372 174.900 0.021 0.000 1.002 727 G CA 1.232 46.339 45.100 0.011 0.000 0.979 727 G HN 1.435 nan 8.290 nan 0.000 0.513 728 A N -0.438 122.370 122.820 -0.020 0.000 2.279 728 A HA 0.927 5.247 4.320 0.000 0.000 0.303 728 A C 0.870 178.516 177.584 0.103 0.000 1.108 728 A CA 0.600 52.648 52.037 0.019 0.000 0.830 728 A CB 0.764 19.746 19.000 -0.030 0.000 1.106 728 A HN 1.544 nan 8.150 nan 0.000 0.493 729 T N -1.904 112.746 114.554 0.161 0.000 2.862 729 T HA 0.552 4.903 4.350 0.000 0.000 0.276 729 T C 1.309 176.088 174.700 0.131 0.000 0.974 729 T CA 0.013 62.226 62.100 0.189 0.000 0.966 729 T CB 1.107 70.055 68.868 0.133 0.000 1.072 729 T HN 1.232 nan 8.240 nan 0.000 0.538 730 A N 0.410 123.183 122.820 -0.079 0.000 1.908 730 A HA 0.016 4.337 4.320 0.000 0.000 0.218 730 A C 1.930 179.520 177.584 0.010 0.000 1.181 730 A CA 1.660 53.633 52.037 -0.108 0.000 0.627 730 A CB -1.346 17.521 19.000 -0.221 0.000 0.818 730 A HN 0.889 nan 8.150 nan 0.000 0.445 731 F N 1.404 121.298 119.950 -0.092 0.000 2.091 731 F HA -0.217 4.311 4.527 0.000 0.000 0.299 731 F C 2.018 177.822 175.800 0.006 0.000 1.103 731 F CA 2.338 60.303 58.000 -0.058 0.000 1.228 731 F CB -0.389 38.565 39.000 -0.076 0.000 0.984 731 F HN 0.402 nan 8.300 nan 0.000 0.477 732 E N -0.438 119.738 120.200 -0.041 0.000 2.418 732 E HA -0.129 4.221 4.350 0.000 0.000 0.197 732 E C 1.567 178.107 176.600 -0.100 0.000 1.026 732 E CA 0.377 56.710 56.400 -0.111 0.000 0.862 732 E CB -0.084 29.657 29.700 0.068 0.000 0.799 732 E HN 0.281 nan 8.360 nan 0.000 0.518 733 K N 0.292 120.640 120.400 -0.086 0.000 2.404 733 K HA 0.089 4.409 4.320 0.000 0.000 0.194 733 K C 0.229 176.832 176.600 0.004 0.000 1.023 733 K CA -0.031 56.213 56.287 -0.072 0.000 1.094 733 K CB -0.085 32.311 32.500 -0.174 0.000 0.841 733 K HN 0.103 nan 8.250 nan 0.000 0.523 734 C N 2.576 121.866 119.300 -0.017 0.000 2.611 734 C HA 0.011 4.471 4.460 0.000 0.000 0.416 734 C C 0.769 175.907 174.990 0.246 0.000 1.366 734 C CA -0.683 58.397 59.018 0.103 0.000 1.761 734 C CB -0.345 27.380 27.740 -0.024 0.000 2.619 734 C HN 0.304 nan 8.230 nan 0.000 0.606 735 D N 4.769 125.327 120.400 0.263 0.000 2.396 735 D HA 0.207 4.847 4.640 0.000 0.000 0.225 735 D C -1.085 175.238 176.300 0.038 0.000 1.121 735 D CA -1.950 52.156 54.000 0.176 0.000 0.853 735 D CB 1.099 42.008 40.800 0.183 0.000 1.043 735 D HN 0.361 nan 8.370 nan 0.000 0.500 736 P HA -0.100 nan 4.420 nan 0.000 0.239 736 P C 0.622 177.634 177.300 -0.480 0.000 1.184 736 P CA 0.555 63.086 63.100 -0.948 0.000 0.760 736 P CB 0.072 31.063 31.700 -1.181 0.000 0.884 737 Y N -0.126 120.081 120.300 -0.155 0.000 2.500 737 Y HA 0.170 4.721 4.550 0.001 0.000 0.270 737 Y C 1.672 177.561 175.900 -0.019 0.000 1.134 737 Y CA 0.135 58.192 58.100 -0.071 0.000 1.293 737 Y CB 0.204 38.638 38.460 -0.044 0.000 1.063 737 Y HN -0.172 nan 8.280 nan 0.000 0.534 738 R N 1.101 121.681 120.500 0.133 0.000 2.720 738 R HA 0.244 4.584 4.340 0.000 0.000 0.272 738 R C -0.080 176.288 176.300 0.112 0.000 0.991 738 R CA -0.877 55.295 56.100 0.120 0.000 1.010 738 R CB 1.024 31.402 30.300 0.130 0.000 1.141 738 R HN 0.207 nan 8.270 nan 0.000 0.494 739 E N -0.089 120.169 120.200 0.096 0.000 2.404 739 E HA 0.238 4.589 4.350 0.000 0.000 0.261 739 E C 0.380 177.046 176.600 0.110 0.000 1.074 739 E CA 0.050 56.505 56.400 0.092 0.000 0.917 739 E CB 0.509 30.250 29.700 0.069 0.000 0.965 739 E HN 0.735 nan 8.360 nan 0.000 0.433 740 G N 1.359 110.222 108.800 0.105 0.000 2.176 740 G HA2 -0.408 3.552 3.960 0.000 0.000 0.253 740 G HA3 -0.408 3.552 3.960 0.000 0.000 0.253 740 G C 0.294 175.256 174.900 0.104 0.000 0.979 740 G CA 0.433 45.587 45.100 0.089 0.000 0.641 740 G HN 0.734 nan 8.290 nan 0.000 0.530 741 Y N 1.316 121.631 120.300 0.026 0.000 2.070 741 Y HA 0.021 4.571 4.550 0.000 0.000 0.280 741 Y C 2.838 178.749 175.900 0.019 0.000 1.148 741 Y CA 3.021 61.129 58.100 0.014 0.000 1.125 741 Y CB -0.740 37.716 38.460 -0.008 0.000 0.975 741 Y HN 0.533 nan 8.280 nan 0.000 0.492 742 A N -0.064 122.699 122.820 -0.095 0.000 1.883 742 A HA -0.281 4.039 4.320 0.000 0.000 0.217 742 A C 2.012 179.517 177.584 -0.130 0.000 1.186 742 A CA 2.274 54.211 52.037 -0.167 0.000 0.624 742 A CB -1.298 17.718 19.000 0.026 0.000 0.822 742 A HN 0.649 nan 8.150 nan 0.000 0.444 743 D N -1.100 119.271 120.400 -0.047 0.000 2.117 743 D HA -0.161 4.479 4.640 0.000 0.000 0.197 743 D C 1.914 178.222 176.300 0.013 0.000 0.987 743 D CA 1.581 55.577 54.000 -0.006 0.000 0.829 743 D CB -0.486 40.318 40.800 0.006 0.000 0.961 743 D HN 0.357 nan 8.370 nan 0.000 0.460 744 C N -0.160 119.129 119.300 -0.019 0.000 2.453 744 C HA 0.199 4.659 4.460 0.000 0.000 0.277 744 C C 2.887 177.895 174.990 0.030 0.000 1.262 744 C CA 1.245 60.285 59.018 0.037 0.000 1.718 744 C CB -1.408 26.346 27.740 0.024 0.000 2.031 744 C HN 0.444 nan 8.230 nan 0.000 0.480 745 A N -0.449 122.267 122.820 -0.172 0.000 1.883 745 A HA -0.168 4.152 4.320 0.000 0.000 0.217 745 A C 2.280 179.956 177.584 0.153 0.000 1.186 745 A CA 2.679 54.636 52.037 -0.132 0.000 0.624 745 A CB -1.373 17.291 19.000 -0.561 0.000 0.822 745 A HN 0.604 nan 8.150 nan 0.000 0.444 746 T N -1.577 113.008 114.554 0.052 0.000 2.746 746 T HA -0.174 4.176 4.350 0.000 0.000 0.267 746 T C 1.788 176.543 174.700 0.092 0.000 1.039 746 T CA 1.749 63.896 62.100 0.078 0.000 1.142 746 T CB -0.423 68.473 68.868 0.047 0.000 0.866 746 T HN 0.592 nan 8.240 nan 0.000 0.444 747 Y N 1.829 122.138 120.300 0.015 0.000 2.114 747 Y HA -0.069 4.482 4.550 0.000 0.000 0.284 747 Y C 1.988 177.902 175.900 0.024 0.000 1.143 747 Y CA 1.121 59.229 58.100 0.014 0.000 1.135 747 Y CB -0.660 37.805 38.460 0.008 0.000 0.980 747 Y HN 0.132 nan 8.280 nan 0.000 0.499 748 L N -0.197 120.944 121.223 -0.136 0.000 2.083 748 L HA -0.202 4.138 4.340 0.000 0.000 0.209 748 L C 2.774 179.522 176.870 -0.203 0.000 1.083 748 L CA 1.130 55.853 54.840 -0.196 0.000 0.752 748 L CB -1.034 41.083 42.059 0.097 0.000 0.899 748 L HN 0.361 nan 8.230 nan 0.000 0.433 749 A N -0.059 122.687 122.820 -0.123 0.000 1.898 749 A HA -0.276 4.044 4.320 0.000 0.000 0.216 749 A C 1.974 179.414 177.584 -0.239 0.000 1.181 749 A CA 2.087 53.916 52.037 -0.347 0.000 0.620 749 A CB -0.570 18.251 19.000 -0.297 0.000 0.819 749 A HN 0.422 nan 8.150 nan 0.000 0.442 750 D N -0.770 119.521 120.400 -0.181 0.000 2.144 750 D HA -0.091 4.550 4.640 0.000 0.000 0.200 750 D C 1.770 177.958 176.300 -0.186 0.000 0.978 750 D CA 1.245 55.159 54.000 -0.144 0.000 0.833 750 D CB -0.024 40.726 40.800 -0.083 0.000 0.961 750 D HN 0.125 nan 8.370 nan 0.000 0.470 751 V N 0.683 120.405 119.914 -0.320 0.000 2.295 751 V HA -0.209 3.911 4.120 0.000 0.000 0.246 751 V C 2.281 178.271 176.094 -0.173 0.000 1.049 751 V CA 1.889 64.015 62.300 -0.290 0.000 1.024 751 V CB -0.466 31.082 31.823 -0.458 0.000 0.648 751 V HN 0.283 nan 8.190 nan 0.000 0.447 752 E N -0.549 119.522 120.200 -0.217 0.000 2.085 752 E HA -0.259 4.091 4.350 0.000 0.000 0.194 752 E C 2.320 178.951 176.600 0.052 0.000 0.994 752 E CA 1.196 57.519 56.400 -0.129 0.000 0.801 752 E CB -0.168 29.389 29.700 -0.239 0.000 0.743 752 E HN 0.510 nan 8.360 nan 0.000 0.453 753 Q N 0.062 119.839 119.800 -0.037 0.000 2.230 753 Q HA -0.069 4.271 4.340 0.000 0.000 0.202 753 Q C 2.274 178.245 176.000 -0.048 0.000 0.963 753 Q CA 1.281 57.068 55.803 -0.026 0.000 0.866 753 Q CB -0.113 28.591 28.738 -0.056 0.000 0.931 753 Q HN 0.266 nan 8.270 nan 0.000 0.452 754 S N -0.981 114.684 115.700 -0.057 0.000 2.515 754 S HA 0.035 4.506 4.470 0.000 0.000 0.231 754 S C 1.100 175.644 174.600 -0.093 0.000 0.987 754 S CA 0.002 58.161 58.200 -0.068 0.000 0.936 754 S CB -0.144 63.025 63.200 -0.053 0.000 0.766 754 S HN 0.199 nan 8.310 nan 0.000 0.528 755 M N 2.033 121.589 119.600 -0.073 0.000 2.251 755 M HA 0.368 4.848 4.480 0.000 0.000 0.346 755 M C 1.314 177.379 176.300 -0.391 0.000 1.499 755 M CA 0.848 56.061 55.300 -0.145 0.000 1.128 755 M CB 0.403 33.040 32.600 0.062 0.000 1.809 755 M HN 0.541 nan 8.290 nan 0.000 0.464 756 G N 2.423 110.971 108.800 -0.420 0.000 2.157 756 G HA2 -0.229 3.731 3.960 0.000 0.000 0.239 756 G HA3 -0.229 3.731 3.960 0.000 0.000 0.239 756 G C -0.040 174.673 174.900 -0.311 0.000 0.982 756 G CA 0.266 45.069 45.100 -0.495 0.000 0.650 756 G HN 0.623 nan 8.290 nan 0.000 0.527 757 L N -1.016 120.070 121.223 -0.228 0.000 2.664 757 L HA 0.664 5.005 4.340 0.000 0.000 0.198 757 L C 1.293 178.087 176.870 -0.126 0.000 1.057 757 L CA 0.498 55.243 54.840 -0.158 0.000 0.871 757 L CB -0.154 41.828 42.059 -0.129 0.000 1.364 757 L HN 0.121 nan 8.230 nan 0.000 0.483 758 M N 0.694 120.224 119.600 -0.117 0.000 2.163 758 M HA 0.178 4.658 4.480 0.000 0.000 0.305 758 M C 0.634 176.866 176.300 -0.113 0.000 1.166 758 M CA 0.191 55.435 55.300 -0.094 0.000 1.132 758 M CB -0.059 32.498 32.600 -0.072 0.000 1.413 758 M HN 0.425 nan 8.290 nan 0.000 0.478 759 N N 0.419 119.063 118.700 -0.093 0.000 2.727 759 N HA -0.203 4.537 4.740 0.000 0.000 0.249 759 N C -0.521 174.923 175.510 -0.111 0.000 1.048 759 N CA 1.069 54.059 53.050 -0.099 0.000 0.714 759 N CB -0.884 37.526 38.487 -0.129 0.000 0.959 759 N HN 0.714 nan 8.380 nan 0.000 0.544 760 S N -2.605 113.037 115.700 -0.097 0.000 3.476 760 S HA -0.131 4.340 4.470 0.000 0.000 0.309 760 S C 1.372 175.893 174.600 -0.132 0.000 1.222 760 S CA 1.558 59.699 58.200 -0.099 0.000 0.922 760 S CB -1.861 61.289 63.200 -0.083 0.000 1.023 760 S HN 1.939 nan 8.310 nan 0.000 0.591 761 G N -0.428 108.276 108.800 -0.161 0.000 2.159 761 G HA2 -0.019 3.941 3.960 0.000 0.000 0.256 761 G HA3 -0.019 3.941 3.960 0.000 0.000 0.256 761 G C 0.116 174.861 174.900 -0.258 0.000 0.977 761 G CA 0.389 45.362 45.100 -0.212 0.000 0.652 761 G HN 1.945 nan 8.290 nan 0.000 0.531 762 A N -0.314 122.358 122.820 -0.247 0.000 2.331 762 A HA 0.837 5.157 4.320 0.000 0.000 0.283 762 A C 0.533 177.893 177.584 -0.374 0.000 1.142 762 A CA 0.281 52.125 52.037 -0.323 0.000 0.812 762 A CB 1.111 19.916 19.000 -0.325 0.000 1.074 762 A HN 1.849 nan 8.150 nan 0.000 0.497 763 V N -0.087 119.575 119.914 -0.419 0.000 3.001 763 V HA 0.729 4.849 4.120 0.000 0.000 0.314 763 V C -1.186 174.729 176.094 -0.298 0.000 1.099 763 V CA -1.083 61.060 62.300 -0.262 0.000 0.989 763 V CB 1.285 33.036 31.823 -0.119 0.000 1.040 763 V HN 0.686 nan 8.190 nan 0.000 0.434 764 Y N 1.370 121.778 120.300 0.180 0.000 2.331 764 Y HA 0.758 5.308 4.550 0.000 0.000 0.338 764 Y C 0.828 176.839 175.900 0.184 0.000 0.992 764 Y CA -0.175 58.021 58.100 0.159 0.000 1.121 764 Y CB 1.708 40.195 38.460 0.044 0.000 1.184 764 Y HN 1.034 nan 8.280 nan 0.000 0.469 765 A N 4.057 126.967 122.820 0.151 0.000 2.477 765 A HA 0.300 4.620 4.320 0.000 0.000 0.246 765 A C 0.411 177.942 177.584 -0.088 0.000 1.078 765 A CA -0.120 51.789 52.037 -0.213 0.000 0.770 765 A CB 0.113 19.077 19.000 -0.060 0.000 1.011 765 A HN 1.031 nan 8.150 nan 0.000 0.494 766 L N 1.553 122.635 121.223 -0.236 0.000 2.693 766 L HA 0.244 4.584 4.340 0.000 0.000 0.235 766 L C -0.277 176.147 176.870 -0.744 0.000 1.127 766 L CA -0.066 54.437 54.840 -0.562 0.000 0.914 766 L CB -0.068 41.413 42.059 -0.962 0.000 1.193 766 L HN 0.681 nan 8.230 nan 0.000 0.502 767 W N -0.519 120.764 121.300 -0.027 0.000 3.146 767 W HA 0.259 4.919 4.660 0.000 0.000 0.319 767 W C -1.011 175.614 176.519 0.177 0.000 1.258 767 W CA -0.983 56.354 57.345 -0.013 0.000 1.189 767 W CB 1.136 30.439 29.460 -0.263 0.000 1.412 767 W HN -0.247 nan 8.180 nan 0.000 0.567 768 D N 0.830 121.447 120.400 0.362 0.000 2.341 768 D HA 0.229 4.869 4.640 0.000 0.000 0.245 768 D C -1.045 175.355 176.300 0.166 0.000 1.106 768 D CA 0.584 54.713 54.000 0.214 0.000 0.905 768 D CB 1.397 42.267 40.800 0.116 0.000 1.202 768 D HN 0.221 nan 8.370 nan 0.000 0.426 769 Y N 0.028 120.096 120.300 -0.386 0.000 2.396 769 Y HA 0.253 4.804 4.550 0.001 0.000 0.332 769 Y C -1.219 174.413 175.900 -0.448 0.000 1.034 769 Y CA -0.685 57.082 58.100 -0.555 0.000 1.057 769 Y CB 1.603 39.302 38.460 -1.269 0.000 1.220 769 Y HN 0.117 nan 8.280 nan 0.000 0.440 770 S N 5.114 120.190 115.700 -1.041 0.000 2.438 770 S HA 0.731 5.201 4.470 0.000 0.000 0.316 770 S C -0.205 173.764 174.600 -1.051 0.000 1.084 770 S CA -0.495 57.249 58.200 -0.760 0.000 1.107 770 S CB 0.814 63.765 63.200 -0.416 0.000 0.981 770 S HN 0.919 nan 8.310 nan 0.000 0.466 771 A N 2.864 125.296 122.820 -0.645 0.000 2.587 771 A HA 0.077 4.398 4.320 0.000 0.000 0.233 771 A C 0.878 178.315 177.584 -0.245 0.000 1.049 771 A CA 0.222 52.095 52.037 -0.274 0.000 0.754 771 A CB 0.044 19.042 19.000 -0.003 0.000 0.977 771 A HN 0.913 nan 8.150 nan 0.000 0.509 772 E N -0.091 120.038 120.200 -0.119 0.000 2.460 772 E HA 0.228 4.578 4.350 0.000 0.000 0.200 772 E C -1.012 175.160 176.600 -0.714 0.000 1.011 772 E CA 0.306 56.481 56.400 -0.375 0.000 0.912 772 E CB 0.322 29.829 29.700 -0.322 0.000 0.953 772 E HN 0.644 nan 8.360 nan 0.000 0.494 773 F N -1.751 118.211 119.950 0.020 0.000 2.613 773 F HA 0.349 4.877 4.527 0.001 0.000 0.310 773 F C 1.263 177.089 175.800 0.043 0.000 1.085 773 F CA -0.944 57.067 58.000 0.018 0.000 0.945 773 F CB 1.186 40.186 39.000 0.001 0.000 1.298 773 F HN -0.181 nan 8.300 nan 0.000 0.455 774 G N -0.006 108.938 108.800 0.241 0.000 2.462 774 G HA2 -0.213 3.748 3.960 0.000 0.000 0.220 774 G HA3 -0.213 3.748 3.960 0.000 0.000 0.220 774 G C 0.947 175.958 174.900 0.185 0.000 1.121 774 G CA 1.090 46.287 45.100 0.161 0.000 0.758 774 G HN 0.718 nan 8.290 nan 0.000 0.559 775 D N 0.122 120.669 120.400 0.244 0.000 2.336 775 D HA 0.066 4.706 4.640 0.000 0.000 0.229 775 D C 0.535 177.018 176.300 0.305 0.000 1.061 775 D CA 0.061 54.238 54.000 0.294 0.000 0.875 775 D CB 0.035 41.033 40.800 0.329 0.000 0.904 775 D HN 0.350 nan 8.370 nan 0.000 0.525 776 E N -0.488 119.874 120.200 0.270 0.000 2.249 776 E HA 0.504 4.854 4.350 0.000 0.000 0.263 776 E C -1.184 175.551 176.600 0.224 0.000 0.950 776 E CA -1.162 55.427 56.400 0.315 0.000 0.827 776 E CB 2.013 31.968 29.700 0.424 0.000 1.220 776 E HN -0.026 nan 8.360 nan 0.000 0.411 777 L N 0.878 122.279 121.223 0.297 0.000 2.329 777 L HA 0.370 4.710 4.340 0.000 0.000 0.279 777 L C -0.787 176.300 176.870 0.362 0.000 1.014 777 L CA -0.096 54.898 54.840 0.256 0.000 0.814 777 L CB 1.870 44.053 42.059 0.207 0.000 1.257 777 L HN 0.375 nan 8.230 nan 0.000 0.424 778 S N 4.146 119.955 115.700 0.182 0.000 2.578 778 S HA 0.832 5.303 4.470 0.000 0.000 0.283 778 S C -0.938 173.769 174.600 0.178 0.000 1.195 778 S CA -0.264 57.947 58.200 0.018 0.000 1.050 778 S CB 0.792 63.952 63.200 -0.066 0.000 1.012 778 S HN 0.442 nan 8.310 nan 0.000 0.511 779 F N -0.561 119.478 119.950 0.148 0.000 2.719 779 F HA 0.697 5.225 4.527 0.001 0.000 0.309 779 F C -0.921 174.958 175.800 0.131 0.000 1.138 779 F CA -1.378 56.697 58.000 0.125 0.000 0.943 779 F CB 0.843 39.950 39.000 0.177 0.000 1.304 779 F HN 0.188 nan 8.300 nan 0.000 0.445 780 R N 0.807 121.519 120.500 0.353 0.000 2.758 780 R HA 0.329 4.669 4.340 0.000 0.000 0.265 780 R C -0.344 176.137 176.300 0.301 0.000 1.016 780 R CA -0.997 55.253 56.100 0.250 0.000 1.040 780 R CB 1.315 31.705 30.300 0.149 0.000 1.152 780 R HN 0.852 nan 8.270 nan 0.000 0.503 781 E N 0.707 121.037 120.200 0.217 0.000 2.415 781 E HA 0.036 4.387 4.350 0.000 0.000 0.263 781 E C 0.493 177.160 176.600 0.111 0.000 0.995 781 E CA 1.282 57.769 56.400 0.145 0.000 0.915 781 E CB 0.402 30.144 29.700 0.069 0.000 0.951 781 E HN 0.754 nan 8.360 nan 0.000 0.449 782 G N 4.197 113.058 108.800 0.101 0.000 2.213 782 G HA2 -0.253 3.708 3.960 0.000 0.000 0.236 782 G HA3 -0.253 3.708 3.960 0.000 0.000 0.236 782 G C 0.116 175.134 174.900 0.196 0.000 0.991 782 G CA 0.322 45.496 45.100 0.123 0.000 0.629 782 G HN 0.567 nan 8.290 nan 0.000 0.517 783 E N 0.744 121.048 120.200 0.173 0.000 2.349 783 E HA 0.471 4.821 4.350 0.000 0.000 0.265 783 E C 0.011 176.652 176.600 0.069 0.000 1.064 783 E CA 0.186 56.665 56.400 0.133 0.000 0.886 783 E CB 1.320 31.082 29.700 0.103 0.000 1.036 783 E HN 0.157 nan 8.360 nan 0.000 0.413 784 S N 1.718 117.397 115.700 -0.035 0.000 2.475 784 S HA 0.299 4.769 4.470 0.000 0.000 0.281 784 S C -0.659 173.811 174.600 -0.217 0.000 1.198 784 S CA -0.692 57.333 58.200 -0.291 0.000 1.063 784 S CB 0.463 63.484 63.200 -0.298 0.000 0.972 784 S HN 0.259 nan 8.310 nan 0.000 0.486 785 V N 4.975 124.724 119.914 -0.274 0.000 2.555 785 V HA 0.452 4.572 4.120 0.000 0.000 0.302 785 V C 0.102 176.008 176.094 -0.314 0.000 1.038 785 V CA -0.743 61.398 62.300 -0.264 0.000 0.887 785 V CB 2.202 33.829 31.823 -0.327 0.000 0.991 785 V HN 0.927 nan 8.190 nan 0.000 0.434 786 T N 3.923 118.330 114.554 -0.246 0.000 2.767 786 T HA 0.410 4.761 4.350 0.000 0.000 0.288 786 T C -0.129 174.421 174.700 -0.251 0.000 0.963 786 T CA -0.280 61.679 62.100 -0.235 0.000 1.019 786 T CB 1.321 70.092 68.868 -0.161 0.000 0.923 786 T HN 0.362 nan 8.240 nan 0.000 0.468 787 V N 5.948 125.681 119.914 -0.301 0.000 2.389 787 V HA 0.173 4.293 4.120 0.000 0.000 0.264 787 V C 1.152 177.121 176.094 -0.208 0.000 1.049 787 V CA -0.053 62.057 62.300 -0.317 0.000 0.932 787 V CB 0.306 31.774 31.823 -0.590 0.000 1.011 787 V HN 0.841 nan 8.190 nan 0.000 0.475 788 L N 4.193 125.363 121.223 -0.088 0.000 2.130 788 L HA 0.244 4.585 4.340 0.000 0.000 0.200 788 L C 1.095 177.979 176.870 0.024 0.000 1.075 788 L CA 0.869 55.714 54.840 0.009 0.000 0.768 788 L CB -0.030 42.126 42.059 0.162 0.000 0.933 788 L HN 0.460 nan 8.230 nan 0.000 0.451 789 R N -0.089 120.478 120.500 0.111 0.000 2.320 789 R HA 0.322 4.662 4.340 0.000 0.000 0.319 789 R C 0.383 176.740 176.300 0.095 0.000 0.969 789 R CA -0.269 55.888 56.100 0.095 0.000 0.857 789 R CB 1.880 32.264 30.300 0.139 0.000 1.160 789 R HN 0.115 nan 8.270 nan 0.000 0.491 790 R N 0.795 121.266 120.500 -0.048 0.000 2.041 790 R HA 0.012 4.352 4.340 0.000 0.000 0.221 790 R C 0.248 176.640 176.300 0.153 0.000 1.196 790 R CA 0.651 56.682 56.100 -0.115 0.000 0.969 790 R CB 0.227 30.339 30.300 -0.313 0.000 0.858 790 R HN 0.482 nan 8.270 nan 0.000 0.444 791 D N 1.417 121.860 120.400 0.073 0.000 2.494 791 D HA 0.035 4.675 4.640 0.000 0.000 0.249 791 D C 0.169 176.529 176.300 0.100 0.000 1.223 791 D CA 0.295 54.349 54.000 0.091 0.000 0.865 791 D CB -0.382 40.443 40.800 0.042 0.000 0.974 791 D HN 0.260 nan 8.370 nan 0.000 0.491 792 G N 2.739 111.632 108.800 0.154 0.000 2.299 792 G HA2 0.070 4.030 3.960 0.000 0.000 0.256 792 G HA3 0.070 4.030 3.960 0.000 0.000 0.256 792 G C -0.896 174.072 174.900 0.113 0.000 1.259 792 G CA -0.812 44.373 45.100 0.141 0.000 0.943 792 G HN 0.057 nan 8.290 nan 0.000 0.479 793 P HA -0.117 nan 4.420 nan 0.000 0.219 793 P C 1.377 178.695 177.300 0.030 0.000 1.150 793 P CA 1.022 64.147 63.100 0.042 0.000 0.814 793 P CB 0.363 32.076 31.700 0.022 0.000 0.787 794 E N 0.483 120.700 120.200 0.029 0.000 2.338 794 E HA -0.097 4.253 4.350 0.000 0.000 0.197 794 E C 0.191 176.764 176.600 -0.045 0.000 1.007 794 E CA 0.955 57.350 56.400 -0.008 0.000 0.849 794 E CB -0.336 29.360 29.700 -0.006 0.000 0.774 794 E HN 0.249 nan 8.360 nan 0.000 0.506 795 E N 0.195 120.395 120.200 0.002 0.000 2.361 795 E HA 0.137 4.488 4.350 0.000 0.000 0.270 795 E C -0.053 176.593 176.600 0.077 0.000 0.911 795 E CA -0.022 56.360 56.400 -0.030 0.000 0.818 795 E CB 1.318 30.886 29.700 -0.219 0.000 1.332 795 E HN 0.050 nan 8.360 nan 0.000 0.402 796 T N -0.071 114.517 114.554 0.057 0.000 3.067 796 T HA 0.045 4.395 4.350 0.000 0.000 0.261 796 T C 0.577 175.260 174.700 -0.027 0.000 1.110 796 T CA 0.543 62.668 62.100 0.041 0.000 1.113 796 T CB 0.125 69.010 68.868 0.030 0.000 0.917 796 T HN 0.222 nan 8.240 nan 0.000 0.499 797 D N -0.342 120.065 120.400 0.013 0.000 2.395 797 D HA 0.213 4.854 4.640 0.000 0.000 0.213 797 D C -0.775 175.273 176.300 -0.419 0.000 1.110 797 D CA -0.084 53.802 54.000 -0.190 0.000 0.835 797 D CB 0.388 41.123 40.800 -0.108 0.000 0.965 797 D HN 0.459 nan 8.370 nan 0.000 0.505 798 W N -0.024 121.080 121.300 -0.326 0.000 2.962 798 W HA 0.455 5.115 4.660 0.000 0.000 0.341 798 W C -0.571 175.939 176.519 -0.014 0.000 1.155 798 W CA -0.866 56.328 57.345 -0.252 0.000 1.165 798 W CB 0.968 30.313 29.460 -0.192 0.000 1.435 798 W HN -0.247 nan 8.180 nan 0.000 0.546 799 W N 1.486 123.019 121.300 0.388 0.000 2.844 799 W HA 0.260 4.920 4.660 0.001 0.000 0.340 799 W C -0.714 176.009 176.519 0.341 0.000 1.093 799 W CA -2.061 55.451 57.345 0.278 0.000 1.212 799 W CB 1.019 30.478 29.460 -0.002 0.000 1.422 799 W HN 0.319 nan 8.180 nan 0.000 0.515 800 W N 3.187 124.633 121.300 0.244 0.000 2.311 800 W HA 0.501 5.161 4.660 0.001 0.000 0.310 800 W C -0.874 175.630 176.519 -0.024 0.000 1.274 800 W CA 0.128 57.412 57.345 -0.102 0.000 1.215 800 W CB 0.964 30.286 29.460 -0.231 0.000 1.227 800 W HN 0.382 nan 8.180 nan 0.000 0.523 801 A N 4.056 126.569 122.820 -0.511 0.000 2.486 801 A HA 0.916 5.237 4.320 0.000 0.000 0.289 801 A C -1.687 175.659 177.584 -0.397 0.000 1.176 801 A CA -0.681 51.152 52.037 -0.341 0.000 0.757 801 A CB 1.337 20.201 19.000 -0.227 0.000 1.337 801 A HN 0.851 nan 8.150 nan 0.000 0.423 802 A N -0.254 122.426 122.820 -0.234 0.000 2.374 802 A HA 0.699 5.020 4.320 0.000 0.000 0.305 802 A C -1.647 175.872 177.584 -0.108 0.000 1.053 802 A CA -0.362 51.580 52.037 -0.159 0.000 0.726 802 A CB 1.250 20.191 19.000 -0.098 0.000 1.229 802 A HN 1.802 nan 8.150 nan 0.000 0.431 803 L N 2.533 123.716 121.223 -0.067 0.000 2.491 803 L HA 0.518 4.859 4.340 0.000 0.000 0.267 803 L C 0.019 176.905 176.870 0.027 0.000 0.971 803 L CA 0.258 55.059 54.840 -0.067 0.000 0.857 803 L CB -0.073 41.931 42.059 -0.091 0.000 1.226 803 L HN 0.951 nan 8.230 nan 0.000 0.408 804 H N 4.401 123.471 119.070 -0.000 0.000 2.713 804 H HA -0.189 4.368 4.556 0.000 0.000 0.311 804 H C 1.254 176.584 175.328 0.003 0.000 1.175 804 H CA 0.657 56.709 56.048 0.007 0.000 1.143 804 H CB -0.867 28.908 29.762 0.023 0.000 1.434 804 H HN 1.208 nan 8.280 nan 0.000 0.418 805 G N -0.666 108.195 108.800 0.102 0.000 2.234 805 G HA2 -0.326 3.634 3.960 0.000 0.000 0.260 805 G HA3 -0.326 3.634 3.960 0.000 0.000 0.260 805 G C 0.185 175.109 174.900 0.040 0.000 0.987 805 G CA 0.493 45.626 45.100 0.056 0.000 0.625 805 G HN 0.408 nan 8.290 nan 0.000 0.532 806 Q N 0.969 120.790 119.800 0.035 0.000 2.235 806 Q HA 0.587 4.927 4.340 0.000 0.000 0.250 806 Q C 0.053 176.010 176.000 -0.072 0.000 0.909 806 Q CA 0.066 55.871 55.803 0.004 0.000 0.910 806 Q CB 1.358 30.106 28.738 0.016 0.000 1.223 806 Q HN 0.674 nan 8.270 nan 0.000 0.432 807 E N -0.001 120.133 120.200 -0.110 0.000 2.212 807 E HA 0.791 5.141 4.350 0.000 0.000 0.268 807 E C -0.503 175.702 176.600 -0.659 0.000 0.902 807 E CA -0.699 55.492 56.400 -0.348 0.000 0.779 807 E CB 2.006 31.661 29.700 -0.075 0.000 1.172 807 E HN 0.738 nan 8.360 nan 0.000 0.409 808 G N 1.170 109.215 108.800 -1.259 0.000 2.356 808 G HA2 0.205 4.166 3.960 0.000 0.000 0.294 808 G HA3 0.205 4.166 3.960 0.000 0.000 0.294 808 G C -1.934 172.450 174.900 -0.860 0.000 1.423 808 G CA -0.830 43.571 45.100 -1.166 0.000 0.806 808 G HN 0.280 nan 8.290 nan 0.000 0.527 809 Y N -0.291 119.899 120.300 -0.184 0.000 2.309 809 Y HA 0.504 5.054 4.550 0.000 0.000 0.327 809 Y C 0.971 177.116 175.900 0.409 0.000 1.172 809 Y CA -0.081 58.150 58.100 0.218 0.000 1.280 809 Y CB 1.712 40.366 38.460 0.324 0.000 1.234 809 Y HN 0.590 nan 8.280 nan 0.000 0.512 810 V N 1.402 121.694 119.914 0.630 0.000 2.841 810 V HA 0.665 4.785 4.120 0.000 0.000 0.310 810 V C -2.971 173.100 176.094 -0.038 0.000 1.090 810 V CA -2.969 59.580 62.300 0.416 0.000 0.930 810 V CB 2.136 34.206 31.823 0.412 0.000 1.014 810 V HN 0.570 nan 8.190 nan 0.000 0.425 811 P HA 0.328 nan 4.420 nan 0.000 0.276 811 P C 0.418 177.395 177.300 -0.539 0.000 1.243 811 P CA -0.174 62.193 63.100 -1.221 0.000 0.768 811 P CB 1.153 31.926 31.700 -1.545 0.000 0.856 812 R N 3.093 123.088 120.500 -0.842 0.000 2.117 812 R HA -0.155 4.185 4.340 0.000 0.000 0.243 812 R C 1.765 177.970 176.300 -0.158 0.000 1.143 812 R CA 1.738 57.262 56.100 -0.960 0.000 0.968 812 R CB -0.603 28.786 30.300 -1.518 0.000 0.863 812 R HN 0.618 nan 8.270 nan 0.000 0.444 813 N N -0.008 118.662 118.700 -0.051 0.000 2.571 813 N HA -0.163 4.577 4.740 0.000 0.000 0.189 813 N C 0.503 176.231 175.510 0.364 0.000 1.154 813 N CA 0.897 54.070 53.050 0.204 0.000 0.907 813 N CB -0.073 38.487 38.487 0.121 0.000 0.977 813 N HN 0.293 nan 8.380 nan 0.000 0.449 814 Y N -0.284 120.061 120.300 0.074 0.000 2.457 814 Y HA 0.369 4.919 4.550 0.000 0.000 0.263 814 Y C -0.154 175.546 175.900 -0.333 0.000 1.164 814 Y CA -0.633 57.495 58.100 0.047 0.000 1.274 814 Y CB 0.079 38.437 38.460 -0.169 0.000 1.097 814 Y HN -0.133 nan 8.280 nan 0.000 0.523 815 F N -1.134 118.995 119.950 0.299 0.000 2.561 815 F HA 0.702 5.229 4.527 0.001 0.000 0.321 815 F C 0.753 176.671 175.800 0.197 0.000 1.065 815 F CA -1.231 56.894 58.000 0.209 0.000 0.934 815 F CB 1.537 40.669 39.000 0.221 0.000 1.215 815 F HN -0.209 nan 8.300 nan 0.000 0.471 816 G N 0.597 109.607 108.800 0.351 0.000 2.600 816 G HA2 0.482 4.443 3.960 0.000 0.000 0.303 816 G HA3 0.482 4.443 3.960 0.000 0.000 0.303 816 G C -0.488 174.593 174.900 0.303 0.000 1.253 816 G CA -0.571 44.687 45.100 0.263 0.000 0.974 816 G HN 0.610 nan 8.290 nan 0.000 0.483 817 L N -0.714 120.659 121.223 0.250 0.000 2.341 817 L HA 0.486 4.827 4.340 0.000 0.000 0.214 817 L C -0.119 176.721 176.870 -0.050 0.000 1.115 817 L CA 0.744 55.663 54.840 0.132 0.000 0.820 817 L CB -0.559 41.602 42.059 0.169 0.000 0.944 817 L HN 0.394 nan 8.230 nan 0.000 0.452 818 F N -0.359 119.648 119.950 0.096 0.000 2.603 818 F HA 0.534 5.062 4.527 0.000 0.000 0.317 818 F C -2.162 173.483 175.800 -0.257 0.000 1.066 818 F CA -2.107 55.791 58.000 -0.170 0.000 0.941 818 F CB 1.417 40.298 39.000 -0.199 0.000 1.291 818 F HN -0.259 nan 8.300 nan 0.000 0.472 819 P HA 0.318 nan 4.420 nan 0.000 0.282 819 P C -0.862 176.364 177.300 -0.124 0.000 1.259 819 P CA -0.546 62.402 63.100 -0.255 0.000 0.826 819 P CB 1.222 32.665 31.700 -0.428 0.000 1.064 820 R N 0.006 120.444 120.500 -0.103 0.000 2.863 820 R HA 0.260 4.601 4.340 0.000 0.000 0.273 820 R C -0.205 176.060 176.300 -0.057 0.000 1.057 820 R CA -0.509 55.538 56.100 -0.088 0.000 1.191 820 R CB -0.029 30.194 30.300 -0.128 0.000 1.104 820 R HN 0.265 nan 8.270 nan 0.000 0.519 821 V N 3.177 123.074 119.914 -0.029 0.000 2.368 821 V HA 0.131 4.252 4.120 0.000 0.000 0.266 821 V C 0.209 176.284 176.094 -0.031 0.000 1.045 821 V CA -0.101 62.193 62.300 -0.011 0.000 0.899 821 V CB 0.768 32.601 31.823 0.016 0.000 1.006 821 V HN 0.536 nan 8.190 nan 0.000 0.470 822 K N 4.743 125.126 120.400 -0.028 0.000 2.393 822 K HA 0.989 5.309 4.320 0.000 0.000 0.241 822 K C -1.131 175.457 176.600 -0.020 0.000 1.055 822 K CA -0.742 55.530 56.287 -0.024 0.000 0.951 822 K CB 1.329 33.818 32.500 -0.018 0.000 1.285 822 K HN 0.656 nan 8.250 nan 0.000 0.500 823 P HA 0.000 nan 4.420 nan 0.000 0.216 823 P CA 0.000 nan 63.100 nan 0.000 0.800 823 P CB 0.000 nan 31.700 nan 0.000 0.726