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 3bwe_1_D DATA FIRST_RESID 603 DATA SEQUENCE SKRALVILAK GAEEXETVIP VDVXRRAGIK VTVAGLAGKD PVQCSRDVVI DATA SEQUENCE CPDASLEDAK KEGPYDVVVL PGGNLGAQNL SESAAVKEIL KEQENRKGLI DATA SEQUENCE AAICAGPTAL LAHEIGFGSK VTTHPLAKDK XXNGGHYTYS ENRVEKDGLI DATA SEQUENCE LTSRGPGTSF EFALAIVEAL NGKEVAAQVK APLVLK 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 603 S HA 0.000 nan 4.470 nan 0.000 0.327 603 S C 0.000 174.603 174.600 0.004 0.000 1.055 603 S CA 0.000 58.201 58.200 0.001 0.000 1.107 603 S CB 0.000 63.203 63.200 0.004 0.000 0.593 604 K N 1.005 121.409 120.400 0.007 0.000 2.355 604 K HA 0.462 4.782 4.320 0.000 0.000 0.270 604 K C 0.023 176.643 176.600 0.033 0.000 1.003 604 K CA 0.197 56.493 56.287 0.014 0.000 0.957 604 K CB 0.261 32.767 32.500 0.009 0.000 0.939 604 K HN 0.567 nan 8.250 nan 0.000 0.482 605 R N 0.957 121.493 120.500 0.061 0.000 2.740 605 R HA 0.789 5.129 4.340 0.000 0.000 0.282 605 R C -1.035 175.378 176.300 0.189 0.000 0.969 605 R CA -1.149 55.029 56.100 0.131 0.000 0.918 605 R CB 2.043 32.430 30.300 0.145 0.000 1.175 605 R HN 0.585 nan 8.270 nan 0.000 0.464 606 A N 2.650 125.565 122.820 0.159 0.000 2.435 606 A HA 0.575 4.895 4.320 0.000 0.000 0.304 606 A C -1.471 176.009 177.584 -0.173 0.000 1.064 606 A CA -0.754 51.306 52.037 0.037 0.000 0.727 606 A CB 1.835 20.824 19.000 -0.018 0.000 1.284 606 A HN 0.533 nan 8.150 nan 0.000 0.415 607 L N 3.279 124.269 121.223 -0.389 0.000 2.343 607 L HA 0.640 4.980 4.340 0.000 0.000 0.278 607 L C -1.414 175.278 176.870 -0.297 0.000 0.996 607 L CA -0.387 54.057 54.840 -0.661 0.000 0.831 607 L CB 1.165 42.486 42.059 -1.229 0.000 1.232 607 L HN 0.446 nan 8.230 nan 0.000 0.413 608 V N 6.588 126.377 119.914 -0.207 0.000 2.370 608 V HA 0.412 4.532 4.120 0.000 0.000 0.283 608 V C 0.492 176.529 176.094 -0.095 0.000 1.023 608 V CA -0.552 61.684 62.300 -0.107 0.000 0.857 608 V CB 1.736 33.521 31.823 -0.064 0.000 0.985 608 V HN 0.551 nan 8.190 nan 0.000 0.443 609 I N 5.937 126.466 120.570 -0.067 0.000 2.322 609 I HA 0.235 4.406 4.170 0.000 0.000 0.292 609 I C -0.368 175.731 176.117 -0.029 0.000 1.060 609 I CA -0.373 60.897 61.300 -0.050 0.000 1.309 609 I CB 1.037 39.016 38.000 -0.034 0.000 1.415 609 I HN 0.380 nan 8.210 nan 0.000 0.492 610 L N 7.874 129.080 121.223 -0.030 0.000 2.259 610 L HA 0.627 4.967 4.340 0.000 0.000 0.288 610 L C 0.125 176.986 176.870 -0.015 0.000 1.051 610 L CA -0.093 54.734 54.840 -0.022 0.000 0.824 610 L CB 0.537 42.582 42.059 -0.023 0.000 1.206 610 L HN 0.655 nan 8.230 nan 0.000 0.429 611 A N 4.736 127.549 122.820 -0.012 0.000 2.325 611 A HA 0.481 4.802 4.320 0.000 0.000 0.333 611 A C -0.280 177.298 177.584 -0.010 0.000 1.155 611 A CA -0.842 51.191 52.037 -0.007 0.000 0.814 611 A CB 0.598 19.598 19.000 -0.001 0.000 1.206 611 A HN 0.670 nan 8.150 nan 0.000 0.482 612 K N 0.656 121.052 120.400 -0.008 0.000 2.511 612 K HA 0.262 4.582 4.320 0.000 0.000 0.280 612 K C 1.077 177.669 176.600 -0.013 0.000 1.008 612 K CA 1.510 57.791 56.287 -0.010 0.000 1.050 612 K CB -0.164 32.331 32.500 -0.007 0.000 0.889 612 K HN 1.797 nan 8.250 nan 0.000 0.484 613 G N 1.811 110.601 108.800 -0.016 0.000 2.157 613 G HA2 -0.255 3.705 3.960 0.000 0.000 0.239 613 G HA3 -0.255 3.705 3.960 0.000 0.000 0.239 613 G C 0.074 174.957 174.900 -0.028 0.000 0.982 613 G CA 0.008 45.095 45.100 -0.021 0.000 0.650 613 G HN 0.925 nan 8.290 nan 0.000 0.527 614 A N -0.046 122.758 122.820 -0.027 0.000 2.407 614 A HA 0.583 4.903 4.320 0.000 0.000 0.248 614 A C 0.667 178.228 177.584 -0.039 0.000 1.082 614 A CA -0.033 51.984 52.037 -0.033 0.000 0.785 614 A CB 0.437 19.420 19.000 -0.028 0.000 1.020 614 A HN 0.277 nan 8.150 nan 0.000 0.489 615 E N 1.504 121.674 120.200 -0.050 0.000 2.265 615 E HA 0.110 4.460 4.350 0.000 0.000 0.272 615 E C 0.252 176.825 176.600 -0.045 0.000 1.067 615 E CA 0.126 56.495 56.400 -0.053 0.000 0.900 615 E CB 0.187 29.845 29.700 -0.070 0.000 1.017 615 E HN 0.641 nan 8.360 nan 0.000 0.431 619 T N -0.429 114.101 114.554 -0.040 0.000 3.034 619 T HA 0.112 4.462 4.350 0.000 0.000 0.248 619 T C 1.808 176.490 174.700 -0.031 0.000 1.040 619 T CA 0.919 63.005 62.100 -0.023 0.000 1.107 619 T CB 0.346 69.199 68.868 -0.025 0.000 0.932 619 T HN -0.016 nan 8.240 nan 0.000 0.474 620 V N 1.364 121.250 119.914 -0.046 0.000 2.446 620 V HA 0.103 4.223 4.120 0.000 0.000 0.244 620 V C 2.559 178.604 176.094 -0.081 0.000 1.039 620 V CA 1.215 63.485 62.300 -0.051 0.000 1.045 620 V CB -0.479 31.319 31.823 -0.042 0.000 0.681 620 V HN 0.469 nan 8.190 nan 0.000 0.459 621 I N 0.354 120.839 120.570 -0.141 0.000 2.091 621 I HA -0.208 3.963 4.170 0.000 0.000 0.239 621 I C -0.123 175.889 176.117 -0.175 0.000 1.061 621 I CA 2.067 63.206 61.300 -0.268 0.000 1.317 621 I CB -1.462 36.238 38.000 -0.499 0.000 1.031 621 I HN 0.344 nan 8.210 nan 0.000 0.401 622 P HA -0.127 nan 4.420 nan 0.000 0.215 622 P C 1.976 179.250 177.300 -0.043 0.000 1.153 622 P CA 1.190 64.270 63.100 -0.034 0.000 0.853 622 P CB 0.058 31.798 31.700 0.068 0.000 0.788 623 V N 0.373 120.265 119.914 -0.036 0.000 2.287 623 V HA -0.256 3.864 4.120 0.000 0.000 0.248 623 V C 2.264 178.342 176.094 -0.026 0.000 1.053 623 V CA 2.259 64.541 62.300 -0.030 0.000 1.027 623 V CB -1.099 30.708 31.823 -0.027 0.000 0.646 623 V HN 0.192 nan 8.190 nan 0.000 0.447 624 D N -0.156 120.226 120.400 -0.030 0.000 2.097 624 D HA -0.083 4.557 4.640 0.000 0.000 0.197 624 D C 1.241 177.539 176.300 -0.004 0.000 0.984 624 D CA 0.861 54.853 54.000 -0.014 0.000 0.826 624 D CB -0.125 40.668 40.800 -0.013 0.000 0.973 624 D HN 0.232 nan 8.370 nan 0.000 0.460 628 R N 1.094 121.600 120.500 0.010 0.000 2.159 628 R HA -0.005 4.336 4.340 0.000 0.000 0.237 628 R C 1.666 177.974 176.300 0.013 0.000 1.131 628 R CA 1.742 57.852 56.100 0.016 0.000 0.982 628 R CB -0.075 30.241 30.300 0.027 0.000 0.868 628 R HN 0.193 nan 8.270 nan 0.000 0.453 629 A N -0.519 122.305 122.820 0.008 0.000 2.251 629 A HA 0.245 4.565 4.320 0.000 0.000 0.209 629 A C 1.430 179.016 177.584 0.003 0.000 1.187 629 A CA 0.698 52.738 52.037 0.004 0.000 0.823 629 A CB -0.041 18.958 19.000 -0.002 0.000 0.846 629 A HN 0.441 nan 8.150 nan 0.000 0.486 630 G N -0.403 108.400 108.800 0.005 0.000 2.205 630 G HA2 -0.275 3.685 3.960 0.000 0.000 0.261 630 G HA3 -0.275 3.685 3.960 0.000 0.000 0.261 630 G C 0.353 175.256 174.900 0.006 0.000 0.980 630 G CA 0.430 45.533 45.100 0.005 0.000 0.632 630 G HN 1.459 nan 8.290 nan 0.000 0.533 631 I N -0.209 120.364 120.570 0.004 0.000 2.696 631 I HA 0.628 4.798 4.170 0.000 0.000 0.284 631 I C 0.028 176.155 176.117 0.015 0.000 1.129 631 I CA -1.105 60.200 61.300 0.009 0.000 1.410 631 I CB 0.627 38.629 38.000 0.003 0.000 1.399 631 I HN -0.099 nan 8.210 nan 0.000 0.579 632 K N 6.380 126.798 120.400 0.029 0.000 2.273 632 K HA 0.371 4.692 4.320 0.000 0.000 0.287 632 K C -1.006 175.625 176.600 0.052 0.000 1.089 632 K CA -0.398 55.912 56.287 0.038 0.000 0.909 632 K CB 0.921 33.449 32.500 0.046 0.000 1.123 632 K HN 0.550 nan 8.250 nan 0.000 0.473 633 V N 2.825 122.756 119.914 0.027 0.000 2.439 633 V HA 0.301 4.421 4.120 0.000 0.000 0.282 633 V C 0.323 176.419 176.094 0.003 0.000 1.039 633 V CA -0.587 61.717 62.300 0.007 0.000 0.913 633 V CB 1.626 33.442 31.823 -0.012 0.000 0.983 633 V HN 0.611 nan 8.190 nan 0.000 0.460 634 T N 4.120 118.655 114.554 -0.031 0.000 2.791 634 T HA 0.387 4.738 4.350 0.000 0.000 0.288 634 T C -0.273 174.376 174.700 -0.086 0.000 0.999 634 T CA -0.305 61.772 62.100 -0.037 0.000 0.952 634 T CB 1.379 70.241 68.868 -0.010 0.000 0.938 634 T HN 0.352 nan 8.240 nan 0.000 0.444 635 V N 3.624 123.508 119.914 -0.050 0.000 2.322 635 V HA 0.533 4.654 4.120 0.000 0.000 0.258 635 V C 0.554 176.621 176.094 -0.047 0.000 1.074 635 V CA -0.754 61.515 62.300 -0.051 0.000 0.909 635 V CB 0.161 31.965 31.823 -0.032 0.000 1.090 635 V HN 1.020 nan 8.190 nan 0.000 0.486 636 A N 4.318 127.098 122.820 -0.066 0.000 2.252 636 A HA 0.713 5.033 4.320 0.000 0.000 0.309 636 A C 0.756 178.319 177.584 -0.036 0.000 1.285 636 A CA -0.097 51.910 52.037 -0.050 0.000 0.900 636 A CB 0.584 19.541 19.000 -0.072 0.000 1.157 636 A HN 0.881 nan 8.150 nan 0.000 0.536 637 G N 1.304 110.090 108.800 -0.022 0.000 2.378 637 G HA2 0.373 4.334 3.960 0.000 0.000 0.255 637 G HA3 0.373 4.334 3.960 0.000 0.000 0.255 637 G C 0.747 175.639 174.900 -0.013 0.000 1.270 637 G CA -0.287 44.803 45.100 -0.016 0.000 0.876 637 G HN 0.832 nan 8.290 nan 0.000 0.521 638 L N 3.513 124.730 121.223 -0.011 0.000 1.976 638 L HA -0.021 4.320 4.340 0.000 0.000 0.209 638 L C 2.837 179.705 176.870 -0.003 0.000 1.071 638 L CA 2.804 57.641 54.840 -0.006 0.000 0.746 638 L CB -0.575 41.483 42.059 -0.001 0.000 0.890 638 L HN 0.549 nan 8.230 nan 0.000 0.432 639 A N -1.538 121.281 122.820 -0.002 0.000 2.066 639 A HA 0.443 4.763 4.320 0.000 0.000 0.218 639 A C 1.232 178.816 177.584 -0.001 0.000 1.157 639 A CA 1.068 53.105 52.037 -0.000 0.000 0.670 639 A CB -0.792 18.208 19.000 -0.000 0.000 0.804 639 A HN 0.709 nan 8.150 nan 0.000 0.453 640 G N -1.082 107.717 108.800 -0.002 0.000 2.350 640 G HA2 0.193 4.153 3.960 0.000 0.000 0.276 640 G HA3 0.193 4.153 3.960 0.000 0.000 0.276 640 G C 0.097 174.996 174.900 -0.002 0.000 1.313 640 G CA -0.102 44.998 45.100 -0.001 0.000 0.903 640 G HN 0.342 nan 8.290 nan 0.000 0.490 641 K N -0.067 120.333 120.400 -0.000 0.000 2.487 641 K HA 0.181 4.501 4.320 0.000 0.000 0.192 641 K C -0.203 176.396 176.600 -0.002 0.000 1.027 641 K CA 0.296 56.583 56.287 -0.001 0.000 1.054 641 K CB 0.099 32.600 32.500 0.001 0.000 0.824 641 K HN 0.321 nan 8.250 nan 0.000 0.510 642 D N 2.879 123.278 120.400 -0.002 0.000 2.357 642 D HA 0.140 4.780 4.640 0.000 0.000 0.242 642 D C -2.272 174.026 176.300 -0.004 0.000 1.153 642 D CA -1.666 52.332 54.000 -0.002 0.000 0.918 642 D CB 0.538 41.337 40.800 -0.002 0.000 1.181 642 D HN -0.037 nan 8.370 nan 0.000 0.435 643 P HA 0.028 nan 4.420 nan 0.000 0.268 643 P C -0.558 176.739 177.300 -0.006 0.000 1.205 643 P CA -0.068 63.029 63.100 -0.005 0.000 0.771 643 P CB 0.649 32.347 31.700 -0.004 0.000 0.858 644 V N 3.428 123.338 119.914 -0.007 0.000 2.483 644 V HA 0.276 4.396 4.120 0.000 0.000 0.295 644 V C 0.218 176.307 176.094 -0.009 0.000 1.035 644 V CA -0.492 61.803 62.300 -0.008 0.000 0.896 644 V CB 1.449 33.265 31.823 -0.010 0.000 0.986 644 V HN 0.485 nan 8.190 nan 0.000 0.447 645 Q N 2.807 122.602 119.800 -0.009 0.000 2.274 645 Q HA 0.364 4.704 4.340 0.000 0.000 0.256 645 Q C -0.790 175.202 176.000 -0.012 0.000 0.927 645 Q CA -0.440 55.357 55.803 -0.010 0.000 0.939 645 Q CB 1.191 29.924 28.738 -0.008 0.000 1.201 645 Q HN 0.876 nan 8.270 nan 0.000 0.426 646 C N 1.515 120.807 119.300 -0.014 0.000 2.345 646 C HA 0.202 4.663 4.460 0.000 0.000 0.369 646 C C 2.213 177.191 174.990 -0.020 0.000 1.273 646 C CA 0.029 59.036 59.018 -0.018 0.000 2.310 646 C CB 1.014 28.742 27.740 -0.020 0.000 2.219 646 C HN 1.115 nan 8.230 nan 0.000 0.587 647 S N 0.867 116.552 115.700 -0.026 0.000 2.400 647 S HA -0.229 4.242 4.470 0.000 0.000 0.234 647 S C 1.166 175.752 174.600 -0.024 0.000 1.049 647 S CA 1.689 59.872 58.200 -0.029 0.000 1.039 647 S CB -0.308 62.868 63.200 -0.040 0.000 0.856 647 S HN 0.758 nan 8.310 nan 0.000 0.465 648 R N 0.884 121.371 120.500 -0.021 0.000 2.696 648 R HA 0.313 4.653 4.340 0.000 0.000 0.355 648 R C -0.281 176.012 176.300 -0.012 0.000 1.138 648 R CA 0.274 56.364 56.100 -0.016 0.000 1.059 648 R CB -0.330 29.961 30.300 -0.015 0.000 1.380 648 R HN 0.288 nan 8.270 nan 0.000 0.578 649 D N -1.639 118.754 120.400 -0.012 0.000 2.978 649 D HA -0.179 4.461 4.640 0.000 0.000 0.205 649 D C 0.254 176.550 176.300 -0.008 0.000 1.093 649 D CA 1.430 55.425 54.000 -0.010 0.000 1.006 649 D CB -1.503 39.292 40.800 -0.008 0.000 1.116 649 D HN 0.301 nan 8.370 nan 0.000 0.419 650 V N -1.028 118.880 119.914 -0.009 0.000 2.811 650 V HA 0.412 4.533 4.120 0.000 0.000 0.302 650 V C 0.505 176.595 176.094 -0.008 0.000 1.063 650 V CA -0.471 61.825 62.300 -0.007 0.000 1.088 650 V CB 1.930 33.749 31.823 -0.007 0.000 0.982 650 V HN -0.063 nan 8.190 nan 0.000 0.485 651 V N 6.756 126.666 119.914 -0.007 0.000 2.328 651 V HA 0.442 4.562 4.120 0.000 0.000 0.278 651 V C 0.179 176.269 176.094 -0.007 0.000 1.021 651 V CA -0.306 61.990 62.300 -0.007 0.000 0.838 651 V CB 0.856 32.676 31.823 -0.005 0.000 0.999 651 V HN 0.798 nan 8.190 nan 0.000 0.447 652 I N 4.942 125.507 120.570 -0.009 0.000 2.304 652 I HA 0.274 4.444 4.170 0.000 0.000 0.291 652 I C 0.183 176.295 176.117 -0.009 0.000 1.018 652 I CA -0.256 61.038 61.300 -0.009 0.000 1.260 652 I CB 0.926 38.918 38.000 -0.013 0.000 1.390 652 I HN 0.642 nan 8.210 nan 0.000 0.475 653 C N 6.400 125.696 119.300 -0.007 0.000 2.281 653 C HA 0.455 4.915 4.460 0.000 0.000 0.336 653 C C -1.800 173.186 174.990 -0.006 0.000 1.217 653 C CA -2.122 56.893 59.018 -0.006 0.000 1.730 653 C CB -1.006 26.732 27.740 -0.004 0.000 2.338 653 C HN 0.504 nan 8.230 nan 0.000 0.521 654 P HA 0.052 nan 4.420 nan 0.000 0.269 654 P C 0.626 177.922 177.300 -0.006 0.000 1.205 654 P CA 0.315 63.409 63.100 -0.010 0.000 0.780 654 P CB 0.744 32.438 31.700 -0.011 0.000 0.858 655 D N -0.324 120.071 120.400 -0.007 0.000 2.162 655 D HA 0.120 4.760 4.640 0.000 0.000 0.203 655 D C 0.730 177.031 176.300 0.003 0.000 0.967 655 D CA 1.260 55.259 54.000 -0.001 0.000 0.840 655 D CB 0.231 41.030 40.800 -0.001 0.000 0.972 655 D HN 0.470 nan 8.370 nan 0.000 0.482 656 A N -0.498 122.322 122.820 0.000 0.000 2.536 656 A HA 0.535 4.855 4.320 0.000 0.000 0.293 656 A C -0.950 176.634 177.584 0.000 0.000 1.119 656 A CA -0.456 51.584 52.037 0.006 0.000 0.654 656 A CB 0.875 19.885 19.000 0.017 0.000 1.291 656 A HN 0.022 nan 8.150 nan 0.000 0.439 657 S N -0.349 115.354 115.700 0.004 0.000 2.578 657 S HA 0.540 5.010 4.470 0.000 0.000 0.283 657 S C 1.025 175.627 174.600 0.003 0.000 1.195 657 S CA -0.486 57.715 58.200 0.001 0.000 1.050 657 S CB 1.053 64.255 63.200 0.003 0.000 1.012 657 S HN 0.861 nan 8.310 nan 0.000 0.511 658 L N 0.985 122.205 121.223 -0.004 0.000 2.021 658 L HA -0.207 4.133 4.340 0.000 0.000 0.215 658 L C 2.876 179.754 176.870 0.013 0.000 1.074 658 L CA 2.231 57.069 54.840 -0.004 0.000 0.760 658 L CB -0.508 41.544 42.059 -0.011 0.000 0.889 658 L HN 1.036 nan 8.230 nan 0.000 0.433 659 E N -0.116 120.090 120.200 0.009 0.000 2.086 659 E HA -0.324 4.026 4.350 0.000 0.000 0.205 659 E C 1.626 178.239 176.600 0.021 0.000 1.027 659 E CA 2.321 58.728 56.400 0.012 0.000 0.830 659 E CB 0.028 29.733 29.700 0.008 0.000 0.751 659 E HN 0.493 nan 8.360 nan 0.000 0.456 660 D N -0.667 119.747 120.400 0.023 0.000 2.137 660 D HA -0.020 4.620 4.640 0.000 0.000 0.202 660 D C 1.758 178.091 176.300 0.055 0.000 0.970 660 D CA 1.331 55.350 54.000 0.031 0.000 0.837 660 D CB -0.289 40.526 40.800 0.024 0.000 0.981 660 D HN 0.315 nan 8.370 nan 0.000 0.475 661 A N 0.904 123.764 122.820 0.067 0.000 1.908 661 A HA -0.238 4.082 4.320 0.000 0.000 0.218 661 A C 2.019 179.727 177.584 0.206 0.000 1.181 661 A CA 1.845 53.961 52.037 0.131 0.000 0.627 661 A CB -0.613 18.425 19.000 0.063 0.000 0.818 661 A HN 0.186 nan 8.150 nan 0.000 0.445 662 K N -0.240 120.242 120.400 0.136 0.000 2.218 662 K HA -0.218 4.102 4.320 0.000 0.000 0.205 662 K C 2.145 178.799 176.600 0.090 0.000 1.046 662 K CA 1.959 58.328 56.287 0.138 0.000 0.933 662 K CB -0.283 32.257 32.500 0.067 0.000 0.728 662 K HN 0.432 nan 8.250 nan 0.000 0.454 663 K N 0.903 121.338 120.400 0.059 0.000 2.186 663 K HA 0.006 4.327 4.320 0.000 0.000 0.202 663 K C 0.623 177.221 176.600 -0.004 0.000 1.052 663 K CA 0.960 57.260 56.287 0.021 0.000 0.965 663 K CB -0.254 32.255 32.500 0.015 0.000 0.746 663 K HN 0.180 nan 8.250 nan 0.000 0.457 664 E N 0.228 120.437 120.200 0.014 0.000 2.404 664 E HA 0.372 4.722 4.350 0.000 0.000 0.261 664 E C 0.839 177.327 176.600 -0.187 0.000 1.074 664 E CA -0.134 56.243 56.400 -0.038 0.000 0.917 664 E CB 0.277 29.996 29.700 0.032 0.000 0.965 664 E HN 0.472 nan 8.360 nan 0.000 0.433 665 G N 3.666 112.347 108.800 -0.198 0.000 2.638 665 G HA2 -0.094 3.866 3.960 0.000 0.000 0.227 665 G HA3 -0.094 3.866 3.960 0.000 0.000 0.227 665 G C -1.922 172.655 174.900 -0.539 0.000 1.096 665 G CA -0.746 44.190 45.100 -0.273 0.000 0.866 665 G HN 0.383 nan 8.290 nan 0.000 0.493 666 P HA 0.047 nan 4.420 nan 0.000 0.269 666 P C -1.043 175.927 177.300 -0.550 0.000 1.211 666 P CA 0.325 63.177 63.100 -0.413 0.000 0.781 666 P CB 0.380 31.975 31.700 -0.176 0.000 0.877 667 Y N -0.461 119.832 120.300 -0.011 0.000 2.377 667 Y HA 0.204 4.754 4.550 0.001 0.000 0.339 667 Y C 1.255 177.147 175.900 -0.014 0.000 1.011 667 Y CA -0.256 57.837 58.100 -0.012 0.000 1.093 667 Y CB 0.972 39.425 38.460 -0.012 0.000 1.201 667 Y HN 0.292 nan 8.280 nan 0.000 0.455 668 D N 0.914 121.392 120.400 0.130 0.000 2.363 668 D HA 0.089 4.729 4.640 0.000 0.000 0.220 668 D C -0.562 175.772 176.300 0.057 0.000 0.994 668 D CA 0.884 54.922 54.000 0.064 0.000 0.890 668 D CB 0.568 41.389 40.800 0.036 0.000 0.906 668 D HN 0.177 nan 8.370 nan 0.000 0.530 669 V N -0.440 119.524 119.914 0.083 0.000 3.108 669 V HA 0.383 4.503 4.120 0.000 0.000 0.287 669 V C -2.016 174.092 176.094 0.024 0.000 1.436 669 V CA -0.994 61.326 62.300 0.034 0.000 1.001 669 V CB 2.169 33.983 31.823 -0.016 0.000 1.141 669 V HN -0.266 nan 8.190 nan 0.000 0.443 670 V N 7.072 126.988 119.914 0.004 0.000 2.531 670 V HA 0.883 5.004 4.120 0.000 0.000 0.301 670 V C -0.865 175.224 176.094 -0.009 0.000 1.034 670 V CA 0.232 62.511 62.300 -0.036 0.000 0.865 670 V CB 1.902 33.715 31.823 -0.017 0.000 0.995 670 V HN 1.821 nan 8.190 nan 0.000 0.424 671 V N 6.358 126.263 119.914 -0.014 0.000 2.581 671 V HA 0.783 4.903 4.120 0.000 0.000 0.303 671 V C -1.237 174.893 176.094 0.060 0.000 1.041 671 V CA -0.671 61.666 62.300 0.061 0.000 0.907 671 V CB 1.715 33.590 31.823 0.086 0.000 0.994 671 V HN 0.763 nan 8.190 nan 0.000 0.442 672 L N 6.780 128.060 121.223 0.096 0.000 2.318 672 L HA 0.659 5.000 4.340 0.000 0.000 0.277 672 L C -2.276 174.604 176.870 0.017 0.000 1.008 672 L CA -1.484 53.384 54.840 0.047 0.000 0.846 672 L CB 1.012 43.097 42.059 0.044 0.000 1.220 672 L HN 0.523 nan 8.230 nan 0.000 0.423 673 P HA 0.272 nan 4.420 nan 0.000 0.274 673 P C 0.224 177.479 177.300 -0.073 0.000 1.260 673 P CA -0.261 62.809 63.100 -0.050 0.000 0.793 673 P CB 0.713 32.393 31.700 -0.034 0.000 1.048 674 G N -1.594 107.146 108.800 -0.100 0.000 2.695 674 G HA2 0.585 4.545 3.960 0.000 0.000 0.213 674 G HA3 0.585 4.545 3.960 0.000 0.000 0.213 674 G C -0.280 174.573 174.900 -0.078 0.000 1.406 674 G CA -0.556 44.486 45.100 -0.095 0.000 1.049 674 G HN 0.813 nan 8.290 nan 0.000 0.573 675 G N -1.059 107.687 108.800 -0.090 0.000 3.225 675 G HA2 -0.136 3.824 3.960 0.000 0.000 0.686 675 G HA3 -0.136 3.824 3.960 0.000 0.000 0.686 675 G C 0.504 175.364 174.900 -0.067 0.000 1.105 675 G CA 0.451 45.504 45.100 -0.079 0.000 0.831 675 G HN 0.756 nan 8.290 nan 0.000 0.578 676 N N 0.781 119.439 118.700 -0.070 0.000 2.023 676 N HA -0.160 4.581 4.740 0.000 0.000 0.200 676 N C 2.457 177.945 175.510 -0.037 0.000 1.048 676 N CA 2.050 55.067 53.050 -0.054 0.000 0.872 676 N CB -0.199 38.257 38.487 -0.050 0.000 1.070 676 N HN 0.673 nan 8.380 nan 0.000 0.441 677 L N 0.358 121.562 121.223 -0.032 0.000 2.046 677 L HA -0.113 4.228 4.340 0.000 0.000 0.208 677 L C 2.389 179.247 176.870 -0.019 0.000 1.077 677 L CA 1.634 56.461 54.840 -0.022 0.000 0.747 677 L CB -0.991 41.056 42.059 -0.019 0.000 0.896 677 L HN 0.329 nan 8.230 nan 0.000 0.432 678 G N -0.707 108.078 108.800 -0.024 0.000 2.491 678 G HA2 -0.346 3.614 3.960 0.000 0.000 0.218 678 G HA3 -0.346 3.614 3.960 0.000 0.000 0.218 678 G C 1.616 176.509 174.900 -0.013 0.000 1.180 678 G CA 0.865 45.954 45.100 -0.019 0.000 0.774 678 G HN 0.548 nan 8.290 nan 0.000 0.562 679 A N -0.218 122.590 122.820 -0.021 0.000 1.969 679 A HA -0.012 4.308 4.320 0.000 0.000 0.218 679 A C 2.263 179.840 177.584 -0.010 0.000 1.169 679 A CA 1.935 53.963 52.037 -0.015 0.000 0.635 679 A CB -0.407 18.577 19.000 -0.026 0.000 0.810 679 A HN 0.485 nan 8.150 nan 0.000 0.445 680 Q N -0.138 119.655 119.800 -0.013 0.000 2.020 680 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 680 Q C 1.759 177.760 176.000 0.002 0.000 0.982 680 Q CA 1.736 57.533 55.803 -0.010 0.000 0.838 680 Q CB -0.176 28.555 28.738 -0.010 0.000 0.899 680 Q HN 0.653 nan 8.270 nan 0.000 0.423 681 N N 0.294 118.999 118.700 0.007 0.000 2.149 681 N HA -0.156 4.584 4.740 0.000 0.000 0.188 681 N C 1.761 177.297 175.510 0.042 0.000 1.019 681 N CA 0.868 53.929 53.050 0.019 0.000 0.857 681 N CB -0.255 38.239 38.487 0.011 0.000 0.997 681 N HN 0.155 nan 8.380 nan 0.000 0.426 682 L N 1.127 122.377 121.223 0.045 0.000 2.017 682 L HA -0.079 4.262 4.340 0.000 0.000 0.208 682 L C 2.307 179.285 176.870 0.180 0.000 1.073 682 L CA 1.357 56.252 54.840 0.093 0.000 0.745 682 L CB -0.938 41.164 42.059 0.071 0.000 0.894 682 L HN 0.043 nan 8.230 nan 0.000 0.432 683 S N -0.797 114.931 115.700 0.047 0.000 2.400 683 S HA -0.191 4.279 4.470 0.000 0.000 0.232 683 S C 1.662 176.243 174.600 -0.031 0.000 1.025 683 S CA 1.302 59.419 58.200 -0.137 0.000 0.993 683 S CB -0.287 62.830 63.200 -0.138 0.000 0.808 683 S HN 0.539 nan 8.310 nan 0.000 0.478 684 E N 0.733 120.974 120.200 0.068 0.000 2.474 684 E HA 0.131 4.481 4.350 0.000 0.000 0.194 684 E C 0.428 177.107 176.600 0.131 0.000 1.041 684 E CA -0.188 56.265 56.400 0.088 0.000 0.874 684 E CB 0.263 29.989 29.700 0.043 0.000 0.914 684 E HN 0.181 nan 8.360 nan 0.000 0.498 685 S N 0.358 116.156 115.700 0.164 0.000 2.510 685 S HA 0.264 4.735 4.470 0.000 0.000 0.279 685 S C 1.019 175.651 174.600 0.053 0.000 1.284 685 S CA -0.042 58.213 58.200 0.092 0.000 1.059 685 S CB 1.176 64.412 63.200 0.059 0.000 0.901 685 S HN 0.265 nan 8.310 nan 0.000 0.491 686 A N 5.255 128.085 122.820 0.017 0.000 1.968 686 A HA 0.242 4.562 4.320 0.000 0.000 0.217 686 A C 2.289 179.830 177.584 -0.071 0.000 1.169 686 A CA 1.315 53.341 52.037 -0.019 0.000 0.638 686 A CB -1.085 17.914 19.000 -0.001 0.000 0.812 686 A HN 1.118 nan 8.150 nan 0.000 0.446 687 A N -0.479 122.309 122.820 -0.052 0.000 1.898 687 A HA 0.034 4.354 4.320 0.000 0.000 0.216 687 A C 2.189 179.715 177.584 -0.097 0.000 1.181 687 A CA 1.646 53.649 52.037 -0.056 0.000 0.620 687 A CB -0.866 18.117 19.000 -0.028 0.000 0.819 687 A HN 0.330 nan 8.150 nan 0.000 0.442 688 V N 0.445 120.288 119.914 -0.118 0.000 2.343 688 V HA -0.277 3.843 4.120 0.000 0.000 0.247 688 V C 2.565 178.448 176.094 -0.352 0.000 1.051 688 V CA 2.413 64.618 62.300 -0.159 0.000 1.036 688 V CB -0.619 31.166 31.823 -0.064 0.000 0.654 688 V HN 0.714 nan 8.190 nan 0.000 0.451 689 K N 0.194 120.199 120.400 -0.659 0.000 2.026 689 K HA -0.275 4.045 4.320 0.000 0.000 0.208 689 K C 2.222 178.646 176.600 -0.292 0.000 1.048 689 K CA 2.166 57.983 56.287 -0.784 0.000 0.929 689 K CB -0.208 31.914 32.500 -0.630 0.000 0.713 689 K HN 0.558 nan 8.250 nan 0.000 0.439 690 E N 0.267 120.354 120.200 -0.190 0.000 2.085 690 E HA -0.201 4.149 4.350 0.000 0.000 0.194 690 E C 1.971 178.525 176.600 -0.076 0.000 0.994 690 E CA 1.284 57.624 56.400 -0.100 0.000 0.801 690 E CB 0.064 29.723 29.700 -0.068 0.000 0.743 690 E HN 0.277 nan 8.360 nan 0.000 0.453 691 I N 0.963 121.485 120.570 -0.081 0.000 2.113 691 I HA -0.276 3.894 4.170 0.000 0.000 0.238 691 I C 2.518 178.617 176.117 -0.030 0.000 1.070 691 I CA 1.188 62.466 61.300 -0.037 0.000 1.332 691 I CB -1.213 36.769 38.000 -0.030 0.000 1.044 691 I HN 0.281 nan 8.210 nan 0.000 0.402 692 L N 0.197 121.387 121.223 -0.055 0.000 2.079 692 L HA -0.206 4.134 4.340 0.000 0.000 0.210 692 L C 2.601 179.458 176.870 -0.021 0.000 1.081 692 L CA 1.163 55.990 54.840 -0.021 0.000 0.752 692 L CB -0.723 41.334 42.059 -0.003 0.000 0.896 692 L HN 0.200 nan 8.230 nan 0.000 0.433 693 K N 0.436 120.807 120.400 -0.047 0.000 2.097 693 K HA -0.179 4.142 4.320 0.000 0.000 0.206 693 K C 2.309 178.893 176.600 -0.026 0.000 1.049 693 K CA 1.794 58.056 56.287 -0.041 0.000 0.933 693 K CB -0.270 32.197 32.500 -0.055 0.000 0.717 693 K HN 0.489 nan 8.250 nan 0.000 0.442 694 E N 0.947 121.136 120.200 -0.020 0.000 2.158 694 E HA -0.172 4.179 4.350 0.000 0.000 0.191 694 E C 1.856 178.458 176.600 0.003 0.000 0.982 694 E CA 1.250 57.645 56.400 -0.008 0.000 0.823 694 E CB -0.394 29.304 29.700 -0.003 0.000 0.766 694 E HN 0.346 nan 8.360 nan 0.000 0.468 695 Q N 0.014 119.822 119.800 0.013 0.000 2.123 695 Q HA -0.092 4.248 4.340 0.000 0.000 0.199 695 Q C 2.112 178.121 176.000 0.015 0.000 0.966 695 Q CA 1.693 57.510 55.803 0.024 0.000 0.845 695 Q CB 0.008 28.769 28.738 0.037 0.000 0.907 695 Q HN 0.725 nan 8.270 nan 0.000 0.439 696 E N -0.119 120.086 120.200 0.008 0.000 2.023 696 E HA -0.217 4.133 4.350 0.000 0.000 0.196 696 E C 1.769 178.371 176.600 0.002 0.000 1.003 696 E CA 1.444 57.847 56.400 0.006 0.000 0.809 696 E CB -0.162 29.535 29.700 -0.006 0.000 0.755 696 E HN 0.531 nan 8.360 nan 0.000 0.449 697 N N 0.212 118.909 118.700 -0.005 0.000 2.061 697 N HA -0.219 4.521 4.740 0.000 0.000 0.193 697 N C 1.924 177.432 175.510 -0.002 0.000 1.030 697 N CA 0.869 53.915 53.050 -0.006 0.000 0.856 697 N CB -0.186 38.295 38.487 -0.010 0.000 1.023 697 N HN 0.027 nan 8.380 nan 0.000 0.424 698 R N 1.973 122.473 120.500 -0.000 0.000 2.357 698 R HA -0.045 4.296 4.340 0.000 0.000 0.202 698 R C -0.297 176.005 176.300 0.004 0.000 1.047 698 R CA 0.688 56.788 56.100 0.000 0.000 1.034 698 R CB 0.000 30.301 30.300 0.002 0.000 0.875 698 R HN 0.064 nan 8.270 nan 0.000 0.473 699 K N -0.460 119.944 120.400 0.007 0.000 3.150 699 K HA -0.144 4.176 4.320 0.000 0.000 0.267 699 K C -0.249 176.358 176.600 0.012 0.000 1.028 699 K CA 0.472 56.765 56.287 0.009 0.000 0.753 699 K CB -1.588 30.916 32.500 0.006 0.000 1.288 699 K HN 0.562 nan 8.250 nan 0.000 0.473 700 G N 0.314 109.124 108.800 0.017 0.000 2.471 700 G HA2 0.581 4.542 3.960 0.000 0.000 0.332 700 G HA3 0.581 4.542 3.960 0.000 0.000 0.332 700 G C -0.719 174.195 174.900 0.024 0.000 1.176 700 G CA -0.916 44.197 45.100 0.022 0.000 0.949 700 G HN 0.114 nan 8.290 nan 0.000 0.488 701 L N 0.527 121.762 121.223 0.020 0.000 2.416 701 L HA 0.510 4.850 4.340 0.000 0.000 0.272 701 L C -0.222 176.660 176.870 0.020 0.000 1.161 701 L CA -0.016 54.832 54.840 0.013 0.000 0.845 701 L CB 0.453 42.509 42.059 -0.005 0.000 1.119 701 L HN 0.320 nan 8.230 nan 0.000 0.464 702 I N 5.177 125.764 120.570 0.027 0.000 2.418 702 I HA 0.569 4.739 4.170 0.000 0.000 0.287 702 I C -0.438 175.713 176.117 0.057 0.000 1.008 702 I CA -0.616 60.709 61.300 0.042 0.000 1.104 702 I CB 1.720 39.752 38.000 0.052 0.000 1.264 702 I HN 0.732 nan 8.210 nan 0.000 0.438 703 A N 5.319 128.187 122.820 0.079 0.000 2.319 703 A HA 0.916 5.236 4.320 0.000 0.000 0.310 703 A C -0.596 177.201 177.584 0.355 0.000 1.152 703 A CA -0.436 51.711 52.037 0.182 0.000 0.783 703 A CB 1.215 20.196 19.000 -0.032 0.000 1.184 703 A HN 0.788 nan 8.150 nan 0.000 0.474 704 A N 2.482 125.491 122.820 0.316 0.000 2.401 704 A HA 0.877 5.197 4.320 0.000 0.000 0.310 704 A C -0.755 176.748 177.584 -0.135 0.000 1.075 704 A CA -0.501 51.601 52.037 0.109 0.000 0.746 704 A CB 1.042 20.064 19.000 0.036 0.000 1.277 704 A HN 1.287 nan 8.150 nan 0.000 0.425 705 I N 0.807 121.161 120.570 -0.360 0.000 2.994 705 I HA 0.515 4.685 4.170 0.000 0.000 0.306 705 I C 0.698 176.653 176.117 -0.270 0.000 1.195 705 I CA -0.113 60.863 61.300 -0.540 0.000 1.001 705 I CB 1.759 39.033 38.000 -1.210 0.000 1.244 705 I HN 1.377 nan 8.210 nan 0.000 0.437 706 C N 3.519 122.713 119.300 -0.177 0.000 1.690 706 C HA -0.333 4.127 4.460 0.000 0.000 0.095 706 C C 2.056 177.034 174.990 -0.020 0.000 0.715 706 C CA 1.282 60.267 59.018 -0.056 0.000 0.789 706 C CB -1.676 25.999 27.740 -0.108 0.000 3.214 706 C HN 1.107 nan 8.230 nan 0.000 1.074 707 A N 0.889 123.677 122.820 -0.053 0.000 2.238 707 A HA 0.449 4.769 4.320 0.000 0.000 0.210 707 A C 2.171 179.732 177.584 -0.038 0.000 1.179 707 A CA 1.845 53.864 52.037 -0.032 0.000 0.827 707 A CB -0.976 17.994 19.000 -0.050 0.000 0.856 707 A HN 2.119 nan 8.150 nan 0.000 0.488 708 G N 1.875 110.638 108.800 -0.062 0.000 2.556 708 G HA2 -0.262 3.698 3.960 0.000 0.000 0.220 708 G HA3 -0.262 3.698 3.960 0.000 0.000 0.220 708 G C -0.043 174.838 174.900 -0.031 0.000 1.156 708 G CA 1.448 46.517 45.100 -0.051 0.000 0.766 708 G HN 0.538 nan 8.290 nan 0.000 0.583 709 P HA -0.090 nan 4.420 nan 0.000 0.229 709 P C 1.771 179.042 177.300 -0.049 0.000 1.150 709 P CA 1.834 64.902 63.100 -0.053 0.000 0.765 709 P CB -0.383 31.265 31.700 -0.088 0.000 0.783 710 T N -3.143 111.397 114.554 -0.023 0.000 2.985 710 T HA 0.090 4.440 4.350 0.000 0.000 0.266 710 T C 2.021 176.712 174.700 -0.014 0.000 1.076 710 T CA 0.851 62.948 62.100 -0.004 0.000 1.135 710 T CB -0.790 68.078 68.868 -0.001 0.000 0.890 710 T HN 0.006 nan 8.240 nan 0.000 0.480 711 A N 1.751 124.556 122.820 -0.024 0.000 1.972 711 A HA 0.185 4.505 4.320 0.000 0.000 0.219 711 A C 2.383 179.950 177.584 -0.030 0.000 1.169 711 A CA 1.096 53.091 52.037 -0.070 0.000 0.635 711 A CB -0.865 18.158 19.000 0.039 0.000 0.810 711 A HN 0.552 nan 8.150 nan 0.000 0.446 712 L N -1.084 120.175 121.223 0.061 0.000 2.083 712 L HA -0.177 4.163 4.340 0.000 0.000 0.209 712 L C 2.557 179.567 176.870 0.234 0.000 1.083 712 L CA 1.258 56.178 54.840 0.133 0.000 0.752 712 L CB -0.552 41.553 42.059 0.077 0.000 0.899 712 L HN 0.495 nan 8.230 nan 0.000 0.433 713 L N 0.205 121.570 121.223 0.237 0.000 2.056 713 L HA -0.075 4.265 4.340 0.000 0.000 0.207 713 L C 2.622 179.632 176.870 0.233 0.000 1.078 713 L CA 1.889 56.992 54.840 0.438 0.000 0.749 713 L CB -0.667 41.615 42.059 0.372 0.000 0.901 713 L HN 0.110 nan 8.230 nan 0.000 0.433 714 A N -1.287 121.540 122.820 0.012 0.000 1.933 714 A HA -0.212 4.109 4.320 0.000 0.000 0.218 714 A C 1.854 179.329 177.584 -0.182 0.000 1.175 714 A CA 1.768 53.712 52.037 -0.155 0.000 0.628 714 A CB -0.854 17.922 19.000 -0.373 0.000 0.814 714 A HN 0.702 nan 8.150 nan 0.000 0.444 715 H N -0.770 118.334 119.070 0.057 0.000 2.529 715 H HA 0.211 4.767 4.556 0.000 0.000 0.277 715 H C -0.264 175.018 175.328 -0.076 0.000 1.004 715 H CA 0.485 56.533 56.048 0.000 0.000 1.167 715 H CB -0.064 29.697 29.762 -0.001 0.000 1.445 715 H HN 0.652 nan 8.280 nan 0.000 0.554 716 E N 0.655 120.847 120.200 -0.013 0.000 2.389 716 E HA -0.152 4.198 4.350 0.000 0.000 0.243 716 E C -0.552 175.694 176.600 -0.589 0.000 1.154 716 E CA 0.060 56.177 56.400 -0.472 0.000 0.723 716 E CB -1.102 28.297 29.700 -0.501 0.000 1.261 716 E HN 0.277 nan 8.360 nan 0.000 0.390 717 I N 0.506 120.979 120.570 -0.162 0.000 2.365 717 I HA 0.218 4.388 4.170 0.000 0.000 0.291 717 I C 1.653 177.814 176.117 0.074 0.000 1.004 717 I CA 0.831 62.093 61.300 -0.064 0.000 1.311 717 I CB 0.764 38.801 38.000 0.062 0.000 1.401 717 I HN 0.360 nan 8.210 nan 0.000 0.491 718 G N 5.690 114.503 108.800 0.022 0.000 2.323 718 G HA2 -0.273 3.687 3.960 0.000 0.000 0.292 718 G HA3 -0.273 3.687 3.960 0.000 0.000 0.292 718 G C 0.131 175.225 174.900 0.322 0.000 1.040 718 G CA -0.336 44.862 45.100 0.162 0.000 0.942 718 G HN 0.370 nan 8.290 nan 0.000 0.506 719 F N -0.068 119.871 119.950 -0.018 0.000 2.595 719 F HA 0.395 4.922 4.527 0.000 0.000 0.359 719 F C 1.839 177.593 175.800 -0.077 0.000 1.147 719 F CA 0.900 58.759 58.000 -0.235 0.000 1.341 719 F CB 0.666 39.526 39.000 -0.234 0.000 1.104 719 F HN 0.931 nan 8.300 nan 0.000 0.603 720 G N 1.450 110.303 108.800 0.089 0.000 2.241 720 G HA2 -0.269 3.691 3.960 0.000 0.000 0.244 720 G HA3 -0.269 3.691 3.960 0.000 0.000 0.244 720 G C 0.328 175.325 174.900 0.161 0.000 0.998 720 G CA 0.155 45.317 45.100 0.102 0.000 0.621 720 G HN 0.715 nan 8.290 nan 0.000 0.519 721 S N 0.761 116.619 115.700 0.264 0.000 2.585 721 S HA 0.435 4.906 4.470 0.000 0.000 0.273 721 S C 0.383 175.135 174.600 0.254 0.000 1.339 721 S CA 0.088 58.437 58.200 0.249 0.000 1.028 721 S CB 1.659 65.026 63.200 0.280 0.000 0.906 721 S HN 0.567 nan 8.310 nan 0.000 0.528 722 K N 2.322 122.809 120.400 0.144 0.000 2.267 722 K HA 0.414 4.734 4.320 0.000 0.000 0.282 722 K C -0.494 176.127 176.600 0.034 0.000 1.078 722 K CA -0.468 55.875 56.287 0.093 0.000 0.903 722 K CB 0.155 32.685 32.500 0.051 0.000 1.111 722 K HN 0.527 nan 8.250 nan 0.000 0.475 723 V N 0.125 120.035 119.914 -0.007 0.000 3.113 723 V HA 0.689 4.809 4.120 0.000 0.000 0.316 723 V C -0.616 175.286 176.094 -0.319 0.000 1.125 723 V CA -0.696 61.530 62.300 -0.125 0.000 1.026 723 V CB 1.733 33.446 31.823 -0.183 0.000 1.080 723 V HN 0.727 nan 8.190 nan 0.000 0.444 724 T N 0.965 115.308 114.554 -0.352 0.000 2.906 724 T HA 0.862 5.212 4.350 0.000 0.000 0.295 724 T C -0.329 174.226 174.700 -0.241 0.000 1.075 724 T CA 0.471 62.210 62.100 -0.603 0.000 1.005 724 T CB 1.742 70.346 68.868 -0.439 0.000 1.136 724 T HN 1.647 nan 8.240 nan 0.000 0.498 725 T N -0.051 114.465 114.554 -0.064 0.000 2.654 725 T HA 0.497 4.847 4.350 0.000 0.000 0.289 725 T C -0.631 174.144 174.700 0.126 0.000 1.062 725 T CA -0.693 61.457 62.100 0.084 0.000 1.041 725 T CB 0.591 69.565 68.868 0.177 0.000 1.417 725 T HN 0.748 nan 8.240 nan 0.000 0.510 726 H N 1.408 120.501 119.070 0.039 0.000 2.764 726 H HA 0.326 4.882 4.556 0.000 0.000 0.341 726 H C -1.816 173.553 175.328 0.068 0.000 1.072 726 H CA -0.942 55.124 56.048 0.029 0.000 1.444 726 H CB 1.056 30.814 29.762 -0.007 0.000 1.458 726 H HN 0.279 nan 8.280 nan 0.000 0.572 727 P HA -0.253 nan 4.420 nan 0.000 0.217 727 P C 1.204 178.502 177.300 -0.003 0.000 1.158 727 P CA 1.616 64.629 63.100 -0.145 0.000 0.887 727 P CB 0.120 31.673 31.700 -0.246 0.000 0.792 728 L N -2.306 119.024 121.223 0.178 0.000 2.622 728 L HA -0.012 4.328 4.340 0.000 0.000 0.233 728 L C 1.862 178.801 176.870 0.115 0.000 1.156 728 L CA 0.686 55.633 54.840 0.179 0.000 0.866 728 L CB -0.590 41.615 42.059 0.244 0.000 0.980 728 L HN -0.021 nan 8.230 nan 0.000 0.448 729 A N -0.975 121.921 122.820 0.127 0.000 2.470 729 A HA 0.039 4.359 4.320 0.000 0.000 0.251 729 A C 2.096 179.700 177.584 0.033 0.000 1.245 729 A CA -0.182 51.899 52.037 0.075 0.000 0.932 729 A CB 0.032 19.089 19.000 0.095 0.000 1.037 729 A HN 0.209 nan 8.150 nan 0.000 0.522 730 K N 0.708 121.085 120.400 -0.038 0.000 2.002 730 K HA -0.203 4.117 4.320 0.000 0.000 0.209 730 K C 0.992 177.489 176.600 -0.172 0.000 1.048 730 K CA 1.959 58.113 56.287 -0.222 0.000 0.930 730 K CB -0.149 32.042 32.500 -0.515 0.000 0.714 730 K HN 0.316 nan 8.250 nan 0.000 0.438 731 D N 0.997 121.324 120.400 -0.121 0.000 2.123 731 D HA -0.153 4.487 4.640 0.000 0.000 0.196 731 D C 0.948 177.226 176.300 -0.038 0.000 0.992 731 D CA 1.073 55.023 54.000 -0.083 0.000 0.833 731 D CB -0.069 40.696 40.800 -0.060 0.000 0.954 731 D HN 0.273 nan 8.370 nan 0.000 0.455 736 G N 1.799 110.472 108.800 -0.212 0.000 2.163 736 G HA2 -0.124 3.836 3.960 0.000 0.000 0.213 736 G HA3 -0.124 3.836 3.960 0.000 0.000 0.213 736 G C 0.825 175.258 174.900 -0.778 0.000 0.991 736 G CA 0.388 45.207 45.100 -0.469 0.000 0.653 736 G HN 1.546 nan 8.290 nan 0.000 0.518 737 G N -0.227 108.312 108.800 -0.435 0.000 2.269 737 G HA2 -0.357 3.603 3.960 0.000 0.000 0.277 737 G HA3 -0.357 3.603 3.960 0.000 0.000 0.277 737 G C 0.729 175.361 174.900 -0.446 0.000 1.008 737 G CA 1.299 46.194 45.100 -0.342 0.000 0.774 737 G HN 1.025 nan 8.290 nan 0.000 0.511 738 H N -1.594 117.228 119.070 -0.413 0.000 2.562 738 H HA 0.272 4.828 4.556 0.000 0.000 0.272 738 H C 0.563 175.314 175.328 -0.962 0.000 1.019 738 H CA 1.110 56.599 56.048 -0.931 0.000 1.160 738 H CB -0.001 28.752 29.762 -1.683 0.000 1.334 738 H HN 0.678 nan 8.280 nan 0.000 0.611 739 Y N -1.723 118.552 120.300 -0.040 0.000 2.725 739 Y HA 0.264 4.815 4.550 0.001 0.000 0.333 739 Y C 0.049 175.979 175.900 0.049 0.000 1.242 739 Y CA -1.004 57.127 58.100 0.051 0.000 1.059 739 Y CB 1.244 39.768 38.460 0.106 0.000 1.306 739 Y HN -0.315 nan 8.280 nan 0.000 0.454 740 T N 0.950 115.659 114.554 0.258 0.000 2.797 740 T HA 0.321 4.671 4.350 0.000 0.000 0.279 740 T C -1.572 173.246 174.700 0.196 0.000 0.991 740 T CA -0.500 61.705 62.100 0.174 0.000 0.979 740 T CB 0.381 69.317 68.868 0.114 0.000 0.943 740 T HN 0.389 nan 8.240 nan 0.000 0.444 741 Y N 2.242 122.575 120.300 0.055 0.000 2.299 741 Y HA 0.524 5.074 4.550 0.000 0.000 0.326 741 Y C 0.545 176.459 175.900 0.023 0.000 1.164 741 Y CA 0.065 58.185 58.100 0.033 0.000 1.234 741 Y CB 1.078 39.549 38.460 0.017 0.000 1.219 741 Y HN 0.578 nan 8.280 nan 0.000 0.497 742 S N 2.772 118.170 115.700 -0.503 0.000 2.599 742 S HA 0.428 4.899 4.470 0.000 0.000 0.294 742 S C -0.346 173.999 174.600 -0.425 0.000 1.094 742 S CA -0.599 57.421 58.200 -0.300 0.000 0.931 742 S CB 1.360 64.431 63.200 -0.214 0.000 1.093 742 S HN 0.826 nan 8.310 nan 0.000 0.488 743 E N 1.159 121.270 120.200 -0.147 0.000 2.660 743 E HA 0.201 4.551 4.350 0.000 0.000 0.216 743 E C -0.639 175.926 176.600 -0.059 0.000 0.986 743 E CA -0.182 56.175 56.400 -0.072 0.000 1.037 743 E CB 0.385 30.113 29.700 0.047 0.000 1.041 743 E HN 0.634 nan 8.360 nan 0.000 0.480 744 N N 0.985 119.642 118.700 -0.072 0.000 2.479 744 N HA 0.033 4.774 4.740 0.000 0.000 0.257 744 N C 0.917 176.404 175.510 -0.038 0.000 1.232 744 N CA -0.036 52.991 53.050 -0.039 0.000 0.920 744 N CB 0.738 39.207 38.487 -0.031 0.000 1.105 744 N HN 0.050 nan 8.380 nan 0.000 0.444 745 R N 0.584 121.078 120.500 -0.011 0.000 2.117 745 R HA -0.078 4.262 4.340 0.000 0.000 0.243 745 R C -0.028 176.280 176.300 0.014 0.000 1.143 745 R CA 0.924 57.025 56.100 0.002 0.000 0.968 745 R CB -0.221 30.093 30.300 0.024 0.000 0.863 745 R HN 0.288 nan 8.270 nan 0.000 0.444 746 V N 0.689 120.619 119.914 0.027 0.000 2.735 746 V HA 0.258 4.378 4.120 0.000 0.000 0.310 746 V C -1.011 175.096 176.094 0.021 0.000 1.061 746 V CA -0.900 61.435 62.300 0.059 0.000 0.913 746 V CB 2.195 34.075 31.823 0.096 0.000 1.005 746 V HN 0.034 nan 8.190 nan 0.000 0.428 747 E N 3.142 123.354 120.200 0.021 0.000 2.241 747 E HA 0.419 4.769 4.350 0.000 0.000 0.263 747 E C -0.968 175.642 176.600 0.018 0.000 0.882 747 E CA -0.528 55.869 56.400 -0.005 0.000 0.769 747 E CB 1.616 31.282 29.700 -0.057 0.000 1.185 747 E HN 0.567 nan 8.360 nan 0.000 0.415 748 K N 4.173 124.582 120.400 0.015 0.000 2.530 748 K HA 0.270 4.590 4.320 0.000 0.000 0.230 748 K C -1.277 175.335 176.600 0.020 0.000 1.002 748 K CA -0.579 55.719 56.287 0.019 0.000 1.014 748 K CB 0.584 33.091 32.500 0.011 0.000 1.286 748 K HN 0.405 nan 8.250 nan 0.000 0.480 749 D N 3.659 124.076 120.400 0.029 0.000 2.473 749 D HA 0.362 5.002 4.640 0.000 0.000 0.226 749 D C 0.714 177.041 176.300 0.044 0.000 1.089 749 D CA 0.891 54.914 54.000 0.038 0.000 0.883 749 D CB 0.795 41.626 40.800 0.050 0.000 1.029 749 D HN 0.811 nan 8.370 nan 0.000 0.517 750 G N 3.281 112.101 108.800 0.034 0.000 2.536 750 G HA2 -0.265 3.695 3.960 0.000 0.000 0.277 750 G HA3 -0.265 3.695 3.960 0.000 0.000 0.277 750 G C 0.526 175.443 174.900 0.028 0.000 1.155 750 G CA 0.205 45.324 45.100 0.033 0.000 0.960 750 G HN 0.527 nan 8.290 nan 0.000 0.544 751 L N 0.849 122.092 121.223 0.033 0.000 2.818 751 L HA 0.515 4.855 4.340 0.000 0.000 0.243 751 L C 0.294 177.186 176.870 0.037 0.000 1.185 751 L CA 0.052 54.908 54.840 0.028 0.000 0.988 751 L CB 0.221 42.295 42.059 0.026 0.000 1.292 751 L HN 0.270 nan 8.230 nan 0.000 0.519 752 I N 1.320 121.918 120.570 0.047 0.000 2.411 752 I HA 0.275 4.445 4.170 0.000 0.000 0.284 752 I C -0.903 175.245 176.117 0.052 0.000 1.012 752 I CA -0.298 61.037 61.300 0.058 0.000 1.119 752 I CB 2.507 40.556 38.000 0.082 0.000 1.261 752 I HN 0.024 nan 8.210 nan 0.000 0.448 753 L N 8.020 129.279 121.223 0.061 0.000 2.316 753 L HA 0.530 4.870 4.340 0.000 0.000 0.280 753 L C 0.126 177.099 176.870 0.172 0.000 1.006 753 L CA -0.097 54.791 54.840 0.079 0.000 0.836 753 L CB 1.299 43.374 42.059 0.026 0.000 1.221 753 L HN 0.644 nan 8.230 nan 0.000 0.418 754 T N 0.713 115.339 114.554 0.121 0.000 2.937 754 T HA 0.716 5.066 4.350 0.000 0.000 0.283 754 T C -0.213 174.547 174.700 0.100 0.000 1.012 754 T CA -0.679 61.478 62.100 0.094 0.000 0.997 754 T CB 1.979 70.828 68.868 -0.032 0.000 1.136 754 T HN 0.499 nan 8.240 nan 0.000 0.551 755 S N -1.658 114.017 115.700 -0.042 0.000 2.625 755 S HA 0.430 4.900 4.470 0.000 0.000 0.271 755 S C 0.691 175.220 174.600 -0.119 0.000 1.161 755 S CA -0.923 57.234 58.200 -0.071 0.000 0.820 755 S CB 1.655 64.781 63.200 -0.124 0.000 1.137 755 S HN 0.752 nan 8.310 nan 0.000 0.470 756 R N 0.739 121.196 120.500 -0.072 0.000 2.057 756 R HA 0.300 4.640 4.340 0.000 0.000 0.224 756 R C 1.152 177.463 176.300 0.018 0.000 1.136 756 R CA 0.946 57.022 56.100 -0.040 0.000 0.968 756 R CB -0.473 29.802 30.300 -0.041 0.000 0.863 756 R HN 0.695 nan 8.270 nan 0.000 0.433 757 G N -1.172 107.632 108.800 0.006 0.000 2.490 757 G HA2 0.178 4.138 3.960 0.000 0.000 0.308 757 G HA3 0.178 4.138 3.960 0.000 0.000 0.308 757 G C -2.514 172.390 174.900 0.007 0.000 1.286 757 G CA -0.826 44.312 45.100 0.062 0.000 0.825 757 G HN -0.245 nan 8.290 nan 0.000 0.479 758 P HA -0.070 nan 4.420 nan 0.000 0.216 758 P C 1.912 179.243 177.300 0.052 0.000 1.154 758 P CA 2.219 65.324 63.100 0.010 0.000 0.865 758 P CB 0.062 31.772 31.700 0.017 0.000 0.789 759 G N -1.709 107.135 108.800 0.074 0.000 2.776 759 G HA2 -0.117 3.843 3.960 0.000 0.000 0.209 759 G HA3 -0.117 3.843 3.960 0.000 0.000 0.209 759 G C 0.961 175.930 174.900 0.116 0.000 1.145 759 G CA 1.225 46.385 45.100 0.100 0.000 0.791 759 G HN 0.406 nan 8.290 nan 0.000 0.530 760 T N -4.056 110.553 114.554 0.091 0.000 3.084 760 T HA 0.244 4.594 4.350 0.000 0.000 0.270 760 T C 2.003 176.784 174.700 0.136 0.000 1.008 760 T CA 0.590 62.754 62.100 0.106 0.000 0.900 760 T CB 0.432 69.334 68.868 0.057 0.000 1.084 760 T HN -0.024 nan 8.240 nan 0.000 0.538 761 S N 1.217 116.973 115.700 0.092 0.000 2.399 761 S HA 0.051 4.521 4.470 0.000 0.000 0.231 761 S C 1.142 175.777 174.600 0.059 0.000 1.022 761 S CA 1.083 59.312 58.200 0.049 0.000 0.983 761 S CB -0.512 62.619 63.200 -0.115 0.000 0.803 761 S HN 0.577 nan 8.310 nan 0.000 0.480 762 F N 1.438 121.448 119.950 0.100 0.000 2.259 762 F HA 0.014 4.541 4.527 -0.000 0.000 0.298 762 F C 2.400 178.245 175.800 0.075 0.000 1.088 762 F CA 0.792 58.837 58.000 0.075 0.000 1.358 762 F CB -0.294 38.733 39.000 0.046 0.000 1.040 762 F HN 0.132 nan 8.300 nan 0.000 0.505 763 E N -0.292 120.071 120.200 0.271 0.000 2.072 763 E HA -0.173 4.177 4.350 0.000 0.000 0.190 763 E C 1.901 178.604 176.600 0.172 0.000 0.982 763 E CA 1.005 57.512 56.400 0.178 0.000 0.803 763 E CB -0.396 29.391 29.700 0.145 0.000 0.755 763 E HN 0.304 nan 8.360 nan 0.000 0.453 764 F N 1.394 121.364 119.950 0.033 0.000 2.065 764 F HA -0.262 4.265 4.527 0.001 0.000 0.298 764 F C 2.089 177.887 175.800 -0.003 0.000 1.112 764 F CA 1.738 59.739 58.000 0.003 0.000 1.212 764 F CB -0.732 38.259 39.000 -0.016 0.000 0.975 764 F HN 0.023 nan 8.300 nan 0.000 0.476 765 A N 0.676 123.491 122.820 -0.008 0.000 1.883 765 A HA -0.159 4.161 4.320 0.000 0.000 0.217 765 A C 2.356 179.878 177.584 -0.103 0.000 1.186 765 A CA 1.948 53.906 52.037 -0.132 0.000 0.624 765 A CB -1.311 17.661 19.000 -0.047 0.000 0.822 765 A HN 0.510 nan 8.150 nan 0.000 0.444 766 L N -0.799 120.420 121.223 -0.007 0.000 2.083 766 L HA -0.214 4.126 4.340 0.000 0.000 0.209 766 L C 3.095 179.942 176.870 -0.038 0.000 1.083 766 L CA 0.977 55.818 54.840 0.001 0.000 0.752 766 L CB -0.658 41.431 42.059 0.051 0.000 0.899 766 L HN 0.463 nan 8.230 nan 0.000 0.433 767 A N 0.689 123.475 122.820 -0.057 0.000 1.883 767 A HA -0.207 4.113 4.320 0.000 0.000 0.217 767 A C 2.209 179.725 177.584 -0.113 0.000 1.186 767 A CA 1.723 53.718 52.037 -0.070 0.000 0.624 767 A CB -0.689 18.272 19.000 -0.064 0.000 0.822 767 A HN 0.360 nan 8.150 nan 0.000 0.444 768 I N -0.550 119.898 120.570 -0.203 0.000 2.163 768 I HA -0.235 3.936 4.170 0.000 0.000 0.243 768 I C 2.364 178.414 176.117 -0.112 0.000 1.085 768 I CA 1.241 62.421 61.300 -0.200 0.000 1.347 768 I CB -0.512 37.308 38.000 -0.299 0.000 1.044 768 I HN 0.156 nan 8.210 nan 0.000 0.408 769 V N 0.750 120.610 119.914 -0.091 0.000 2.287 769 V HA -0.333 3.787 4.120 0.000 0.000 0.248 769 V C 2.538 178.610 176.094 -0.036 0.000 1.053 769 V CA 2.278 64.547 62.300 -0.051 0.000 1.027 769 V CB -0.634 31.171 31.823 -0.031 0.000 0.646 769 V HN 0.485 nan 8.190 nan 0.000 0.447 770 E N -0.059 120.121 120.200 -0.034 0.000 2.058 770 E HA -0.240 4.110 4.350 0.000 0.000 0.194 770 E C 2.210 178.795 176.600 -0.024 0.000 0.997 770 E CA 1.427 57.814 56.400 -0.022 0.000 0.801 770 E CB -0.247 29.442 29.700 -0.018 0.000 0.746 770 E HN 0.577 nan 8.360 nan 0.000 0.450 771 A N -0.005 122.794 122.820 -0.035 0.000 2.015 771 A HA -0.108 4.212 4.320 0.000 0.000 0.219 771 A C 1.922 179.491 177.584 -0.025 0.000 1.163 771 A CA 0.967 52.986 52.037 -0.030 0.000 0.646 771 A CB -0.138 18.838 19.000 -0.041 0.000 0.806 771 A HN 0.254 nan 8.150 nan 0.000 0.448 772 L N -1.597 119.609 121.223 -0.029 0.000 2.425 772 L HA 0.184 4.524 4.340 0.000 0.000 0.215 772 L C 1.480 178.341 176.870 -0.014 0.000 1.065 772 L CA 1.248 56.075 54.840 -0.021 0.000 0.842 772 L CB -0.061 41.983 42.059 -0.024 0.000 1.033 772 L HN 0.392 nan 8.230 nan 0.000 0.474 773 N N -1.263 117.428 118.700 -0.015 0.000 2.159 773 N HA 0.395 5.135 4.740 0.000 0.000 0.217 773 N C 0.266 175.772 175.510 -0.008 0.000 1.223 773 N CA 0.376 53.421 53.050 -0.010 0.000 0.896 773 N CB 1.197 39.679 38.487 -0.008 0.000 1.064 773 N HN 0.246 nan 8.380 nan 0.000 0.518 774 G N 1.416 110.210 108.800 -0.009 0.000 2.712 774 G HA2 -0.238 3.722 3.960 0.000 0.000 0.683 774 G HA3 -0.238 3.722 3.960 0.000 0.000 0.683 774 G C 0.055 174.952 174.900 -0.005 0.000 1.320 774 G CA -0.581 44.515 45.100 -0.006 0.000 0.847 774 G HN 0.059 nan 8.290 nan 0.000 0.553 775 K N -0.062 120.336 120.400 -0.003 0.000 2.025 775 K HA -0.072 4.248 4.320 0.000 0.000 0.207 775 K C 2.389 178.989 176.600 0.000 0.000 1.049 775 K CA 1.733 58.020 56.287 -0.001 0.000 0.933 775 K CB -0.092 32.408 32.500 -0.000 0.000 0.714 775 K HN 0.640 nan 8.250 nan 0.000 0.438 776 E N 0.877 121.077 120.200 0.000 0.000 2.058 776 E HA -0.188 4.162 4.350 0.000 0.000 0.194 776 E C 1.913 178.515 176.600 0.002 0.000 0.997 776 E CA 1.259 57.660 56.400 0.001 0.000 0.801 776 E CB 0.099 29.799 29.700 0.001 0.000 0.746 776 E HN 0.002 nan 8.360 nan 0.000 0.450 777 V N 1.156 121.071 119.914 0.001 0.000 2.343 777 V HA -0.254 3.866 4.120 0.000 0.000 0.247 777 V C 2.454 178.551 176.094 0.004 0.000 1.051 777 V CA 1.785 64.086 62.300 0.002 0.000 1.036 777 V CB -0.699 31.123 31.823 0.000 0.000 0.654 777 V HN 0.495 nan 8.190 nan 0.000 0.451 778 A N -0.226 122.596 122.820 0.003 0.000 1.972 778 A HA -0.092 4.229 4.320 0.000 0.000 0.219 778 A C 2.360 179.951 177.584 0.012 0.000 1.169 778 A CA 1.999 54.039 52.037 0.007 0.000 0.635 778 A CB -0.585 18.417 19.000 0.002 0.000 0.810 778 A HN 0.572 nan 8.150 nan 0.000 0.446 779 A N -0.764 122.061 122.820 0.009 0.000 1.930 779 A HA -0.107 4.214 4.320 0.000 0.000 0.215 779 A C 2.078 179.667 177.584 0.009 0.000 1.176 779 A CA 1.349 53.391 52.037 0.008 0.000 0.632 779 A CB -0.411 18.592 19.000 0.005 0.000 0.819 779 A HN 0.638 nan 8.150 nan 0.000 0.445 780 Q N -0.465 119.340 119.800 0.008 0.000 2.172 780 Q HA -0.054 4.286 4.340 0.000 0.000 0.200 780 Q C 1.938 177.946 176.000 0.013 0.000 0.964 780 Q CA 1.391 57.200 55.803 0.009 0.000 0.855 780 Q CB -0.221 28.521 28.738 0.007 0.000 0.918 780 Q HN 0.467 nan 8.270 nan 0.000 0.444 781 V N 1.215 121.140 119.914 0.017 0.000 2.667 781 V HA -0.211 3.909 4.120 0.000 0.000 0.252 781 V C 2.171 178.287 176.094 0.035 0.000 1.065 781 V CA 1.548 63.864 62.300 0.026 0.000 1.083 781 V CB -0.342 31.497 31.823 0.027 0.000 0.692 781 V HN 0.278 nan 8.190 nan 0.000 0.468 782 K N 0.423 120.841 120.400 0.030 0.000 2.031 782 K HA -0.080 4.241 4.320 0.000 0.000 0.205 782 K C 2.300 178.906 176.600 0.009 0.000 1.049 782 K CA 1.226 57.529 56.287 0.028 0.000 0.939 782 K CB -0.347 32.166 32.500 0.021 0.000 0.717 782 K HN 0.359 nan 8.250 nan 0.000 0.438 783 A N 1.908 124.731 122.820 0.005 0.000 1.896 783 A HA -0.181 4.139 4.320 0.000 0.000 0.220 783 A C -0.437 177.144 177.584 -0.005 0.000 1.206 783 A CA 1.987 54.023 52.037 -0.002 0.000 0.647 783 A CB -1.838 17.162 19.000 -0.000 0.000 0.828 783 A HN 0.394 nan 8.150 nan 0.000 0.455 784 P HA -0.055 nan 4.420 nan 0.000 0.221 784 P C 1.279 178.580 177.300 0.002 0.000 1.150 784 P CA 0.645 63.749 63.100 0.005 0.000 0.800 784 P CB -0.147 31.562 31.700 0.015 0.000 0.787 785 L N -1.439 119.786 121.223 0.003 0.000 2.191 785 L HA -0.096 4.244 4.340 0.000 0.000 0.212 785 L C 0.609 177.435 176.870 -0.074 0.000 1.103 785 L CA 0.558 55.390 54.840 -0.014 0.000 0.769 785 L CB -0.856 41.200 42.059 -0.006 0.000 0.908 785 L HN -0.225 nan 8.230 nan 0.000 0.438 786 V N 0.147 120.020 119.914 -0.069 0.000 6.263 786 V HA -0.243 3.877 4.120 0.000 0.000 0.332 786 V C 0.154 176.171 176.094 -0.129 0.000 0.485 786 V CA 0.299 62.552 62.300 -0.078 0.000 0.671 786 V CB -2.211 29.577 31.823 -0.058 0.000 0.280 786 V HN 0.230 nan 8.190 nan 0.000 1.039 787 L N 0.455 121.585 121.223 -0.155 0.000 2.375 787 L HA 0.631 4.972 4.340 0.000 0.000 0.271 787 L C 1.125 177.924 176.870 -0.118 0.000 1.107 787 L CA 0.619 55.337 54.840 -0.203 0.000 0.806 787 L CB 0.632 42.552 42.059 -0.232 0.000 1.146 787 L HN 0.514 nan 8.230 nan 0.000 0.447 788 K N 0.000 120.337 120.400 -0.105 0.000 2.780 788 K HA 0.000 4.320 4.320 0.000 0.000 0.191 788 K CA 0.000 56.249 56.287 -0.063 0.000 0.838 788 K CB 0.000 32.469 32.500 -0.052 0.000 1.064 788 K HN 0.000 nan 8.250 nan 0.000 0.543