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 3oh5_1_P DATA FIRST_RESID 5 DATA SEQUENCE DLRPNPGANK RRKRVGRGPG SGHGKTATRG HKGQKSRSGG LKDPRRFEGG DATA SEQUENCE RSTTLMRLPK RGMQGQVPGE IKRPRYQGVN LKDLARFEGE VTPELLVRAG DATA SEQUENCE LLKKGYRLKI LGEGEAKPLK VVAHAFSKSA LEKLKAAGGE PVLLEA 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.300 176.300 0.000 0.000 2.045 5 D CA 0.000 54.000 54.000 0.000 0.000 0.868 5 D CB 0.000 40.800 40.800 0.000 0.000 0.688 6 L N -2.299 118.924 121.223 0.000 0.000 3.055 6 L HA 0.616 4.956 4.340 -0.000 0.000 0.260 6 L C -0.299 176.571 176.870 0.000 0.000 0.986 6 L CA -0.857 53.983 54.840 0.000 0.000 1.009 6 L CB 1.511 43.570 42.059 0.000 0.000 1.508 6 L HN 0.123 nan 8.230 nan 0.000 0.407 7 R N 0.495 120.995 120.500 0.000 0.000 2.087 7 R HA 0.446 4.786 4.340 -0.000 0.000 0.216 7 R C -1.616 174.684 176.300 0.000 0.000 1.114 7 R CA 0.550 56.650 56.100 0.000 0.000 1.002 7 R CB -1.255 29.045 30.300 -0.000 0.000 0.903 7 R HN 0.675 nan 8.270 nan 0.000 0.445 8 P HA -0.037 nan 4.420 nan 0.000 0.276 8 P C -0.750 176.550 177.300 0.000 0.000 1.264 8 P CA -0.044 63.056 63.100 0.000 0.000 0.815 8 P CB 0.102 31.802 31.700 0.000 0.000 1.121 9 N N 1.014 119.714 118.700 0.000 0.000 2.822 9 N HA -0.160 4.580 4.740 -0.000 0.000 0.307 9 N C -1.522 173.988 175.510 0.000 0.000 1.153 9 N CA 0.371 53.422 53.050 0.000 0.000 0.852 9 N CB -0.172 38.316 38.487 0.000 0.000 1.039 9 N HN 0.292 nan 8.380 nan 0.000 0.597 10 P HA 0.128 nan 4.420 nan 0.000 0.277 10 P C 0.221 177.521 177.300 0.001 0.000 1.260 10 P CA 0.137 63.237 63.100 0.001 0.000 0.878 10 P CB 0.389 32.089 31.700 0.000 0.000 1.319 11 G N 1.854 110.654 108.800 0.001 0.000 2.732 11 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.344 11 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.344 11 G C 0.463 175.364 174.900 0.001 0.000 0.089 11 G CA 0.041 45.141 45.100 0.001 0.000 1.231 11 G HN 0.545 nan 8.290 nan 0.000 0.565 12 A N 3.385 126.206 122.820 0.001 0.000 2.561 12 A HA 0.361 4.681 4.320 -0.000 0.000 0.251 12 A C 1.136 178.721 177.584 0.001 0.000 1.062 12 A CA 0.528 52.566 52.037 0.001 0.000 0.761 12 A CB -0.036 18.965 19.000 0.001 0.000 0.986 12 A HN 1.314 nan 8.150 nan 0.000 0.510 13 N N 2.054 120.755 118.700 0.001 0.000 2.347 13 N HA 0.129 4.869 4.740 -0.000 0.000 0.253 13 N C -0.571 174.941 175.510 0.002 0.000 1.274 13 N CA -0.762 52.289 53.050 0.002 0.000 0.941 13 N CB 0.480 38.968 38.487 0.002 0.000 1.200 13 N HN 0.530 nan 8.380 nan 0.000 0.514 14 K N 0.827 121.228 120.400 0.002 0.000 1.799 14 K HA -0.119 4.201 4.320 -0.000 0.000 0.215 14 K C -0.384 176.218 176.600 0.003 0.000 1.147 14 K CA 0.661 56.950 56.287 0.002 0.000 1.360 14 K CB -0.566 31.936 32.500 0.003 0.000 0.959 14 K HN 0.578 nan 8.250 nan 0.000 0.292 15 R N 0.512 121.013 120.500 0.003 0.000 2.085 15 R HA -0.083 4.257 4.340 -0.000 0.000 0.307 15 R C 0.628 176.929 176.300 0.002 0.000 0.966 15 R CA -0.056 56.045 56.100 0.003 0.000 0.550 15 R CB -0.743 29.558 30.300 0.003 0.000 1.806 15 R HN 0.549 nan 8.270 nan 0.000 0.369 16 R N 1.399 121.900 120.500 0.002 0.000 2.066 16 R HA 0.071 4.411 4.340 -0.000 0.000 0.224 16 R C 0.969 177.270 176.300 0.002 0.000 1.122 16 R CA 1.596 57.697 56.100 0.002 0.000 0.974 16 R CB -0.199 30.102 30.300 0.001 0.000 0.871 16 R HN 0.212 nan 8.270 nan 0.000 0.435 17 K N 0.818 121.220 120.400 0.002 0.000 2.945 17 K HA -0.251 4.069 4.320 -0.000 0.000 0.248 17 K C -0.014 176.587 176.600 0.002 0.000 0.911 17 K CA 0.783 57.071 56.287 0.002 0.000 0.672 17 K CB -0.671 31.831 32.500 0.003 0.000 1.291 17 K HN 0.359 nan 8.250 nan 0.000 0.483 18 R N 0.934 121.435 120.500 0.001 0.000 2.808 18 R HA -0.043 4.297 4.340 -0.000 0.000 0.215 18 R C -0.282 176.018 176.300 0.000 0.000 1.569 18 R CA 0.927 57.028 56.100 0.000 0.000 1.396 18 R CB -0.348 29.952 30.300 0.000 0.000 1.048 18 R HN 0.188 nan 8.270 nan 0.000 0.501 19 V N -0.008 119.906 119.914 0.001 0.000 2.299 19 V HA 0.300 4.420 4.120 -0.000 0.000 0.255 19 V C 1.208 177.302 176.094 -0.001 0.000 1.100 19 V CA -0.925 61.375 62.300 0.001 0.000 0.938 19 V CB 0.547 32.372 31.823 0.003 0.000 1.139 19 V HN 0.223 nan 8.190 nan 0.000 0.490 20 G N 4.135 112.933 108.800 -0.003 0.000 2.771 20 G HA2 0.222 4.182 3.960 -0.000 0.000 0.242 20 G HA3 0.222 4.182 3.960 -0.000 0.000 0.242 20 G C 0.315 175.211 174.900 -0.007 0.000 1.233 20 G CA -0.620 44.477 45.100 -0.006 0.000 0.858 20 G HN 0.983 nan 8.290 nan 0.000 0.591 21 R N 0.540 121.033 120.500 -0.013 0.000 2.239 21 R HA 0.479 4.819 4.340 -0.000 0.000 0.332 21 R C 0.056 176.343 176.300 -0.022 0.000 0.988 21 R CA -0.471 55.620 56.100 -0.016 0.000 0.859 21 R CB 0.910 31.197 30.300 -0.022 0.000 1.148 21 R HN 0.508 nan 8.270 nan 0.000 0.482 22 G N 3.641 112.432 108.800 -0.015 0.000 2.339 22 G HA2 0.317 4.277 3.960 -0.000 0.000 0.287 22 G HA3 0.317 4.277 3.960 -0.000 0.000 0.287 22 G C -1.972 172.915 174.900 -0.021 0.000 1.163 22 G CA -1.393 43.697 45.100 -0.017 0.000 0.872 22 G HN 0.545 nan 8.290 nan 0.000 0.464 23 P HA 0.199 nan 4.420 nan 0.000 0.253 23 P C 0.637 177.924 177.300 -0.022 0.000 1.459 23 P CA -0.028 63.050 63.100 -0.036 0.000 0.908 23 P CB 0.875 32.541 31.700 -0.058 0.000 1.470 24 G N 0.107 108.899 108.800 -0.012 0.000 3.102 24 G HA2 0.421 4.381 3.960 -0.000 0.000 0.345 24 G HA3 0.421 4.381 3.960 -0.000 0.000 0.345 24 G C 0.264 175.166 174.900 0.004 0.000 1.200 24 G CA -0.125 44.972 45.100 -0.004 0.000 1.163 24 G HN 0.228 nan 8.290 nan 0.000 0.465 25 S N 0.978 116.683 115.700 0.009 0.000 4.057 25 S HA 0.846 5.316 4.470 -0.000 0.000 0.197 25 S C 0.995 175.613 174.600 0.029 0.000 1.154 25 S CA 0.352 58.567 58.200 0.025 0.000 1.556 25 S CB 1.299 64.523 63.200 0.039 0.000 1.405 25 S HN 1.453 nan 8.310 nan 0.000 0.786 26 G N 0.045 108.872 108.800 0.044 0.000 4.226 26 G HA2 0.164 4.124 3.960 -0.000 0.000 0.220 26 G HA3 0.164 4.124 3.960 -0.000 0.000 0.220 26 G C -0.406 174.548 174.900 0.090 0.000 0.817 26 G CA 0.120 45.248 45.100 0.046 0.000 0.879 26 G HN 1.096 nan 8.290 nan 0.000 0.669 27 H N -0.847 118.223 119.070 -0.000 0.000 2.856 27 H HA 0.612 5.168 4.556 -0.000 0.000 0.355 27 H C 0.635 175.963 175.328 -0.000 0.000 1.079 27 H CA 0.683 56.731 56.048 0.001 0.000 1.240 27 H CB 1.608 31.371 29.762 0.001 0.000 1.701 27 H HN 1.189 nan 8.280 nan 0.000 0.527 28 G N 3.921 112.310 108.800 -0.685 0.000 2.952 28 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.226 28 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.226 28 G C -0.940 173.852 174.900 -0.180 0.000 1.462 28 G CA -0.250 44.647 45.100 -0.338 0.000 1.157 28 G HN 0.593 nan 8.290 nan 0.000 0.544 29 K N 2.300 122.646 120.400 -0.090 0.000 2.457 29 K HA 0.605 4.925 4.320 -0.000 0.000 0.226 29 K C 0.290 176.862 176.600 -0.047 0.000 1.114 29 K CA 0.208 56.456 56.287 -0.065 0.000 1.089 29 K CB 0.946 33.410 32.500 -0.060 0.000 1.739 29 K HN 0.551 nan 8.250 nan 0.000 0.473 30 T N -0.694 113.835 114.554 -0.042 0.000 2.920 30 T HA 0.439 4.789 4.350 -0.000 0.000 0.292 30 T C 1.542 176.234 174.700 -0.015 0.000 1.093 30 T CA -0.245 61.840 62.100 -0.024 0.000 0.944 30 T CB 0.688 69.544 68.868 -0.019 0.000 1.605 30 T HN 0.358 nan 8.240 nan 0.000 0.590 31 A N 1.119 123.935 122.820 -0.007 0.000 2.186 31 A HA -0.355 3.965 4.320 -0.000 0.000 0.328 31 A C 1.984 179.567 177.584 -0.002 0.000 4.918 31 A CA 3.755 55.791 52.037 -0.002 0.000 1.011 31 A CB -2.619 16.382 19.000 0.000 0.000 0.565 31 A HN 1.056 nan 8.150 nan 0.000 0.439 32 T N -1.518 113.036 114.554 0.001 0.000 3.139 32 T HA 0.289 4.639 4.350 -0.000 0.000 0.267 32 T C 0.814 175.515 174.700 0.002 0.000 1.164 32 T CA 1.226 63.331 62.100 0.008 0.000 1.075 32 T CB -0.340 68.538 68.868 0.018 0.000 0.904 32 T HN 0.956 nan 8.240 nan 0.000 0.540 33 R N 0.009 120.501 120.500 -0.014 0.000 3.683 33 R HA -0.055 4.285 4.340 -0.000 0.000 0.557 33 R C 0.708 176.968 176.300 -0.068 0.000 0.304 33 R CA 0.787 56.865 56.100 -0.037 0.000 1.724 33 R CB -1.182 29.096 30.300 -0.035 0.000 1.069 33 R HN 0.495 nan 8.270 nan 0.000 0.564 34 G N 3.572 112.295 108.800 -0.129 0.000 2.451 34 G HA2 0.071 4.031 3.960 -0.000 0.000 0.287 34 G HA3 0.071 4.031 3.960 -0.000 0.000 0.287 34 G C 0.135 174.794 174.900 -0.402 0.000 0.617 34 G CA 1.557 46.523 45.100 -0.223 0.000 2.108 34 G HN 1.302 nan 8.290 nan 0.000 0.531 35 H N -2.373 116.688 119.070 -0.014 0.000 4.560 35 H HA -0.219 4.337 4.556 -0.000 0.000 0.259 35 H C 0.016 175.339 175.328 -0.008 0.000 0.556 35 H CA 0.568 56.609 56.048 -0.012 0.000 0.698 35 H CB -0.722 29.034 29.762 -0.010 0.000 1.001 35 H HN 0.472 nan 8.280 nan 0.000 0.304 36 K N 0.570 121.101 120.400 0.219 0.000 1.934 36 K HA 0.049 4.369 4.320 -0.000 0.000 0.141 36 K C 1.441 178.081 176.600 0.067 0.000 2.505 36 K CA 0.639 57.015 56.287 0.147 0.000 1.204 36 K CB -0.744 31.814 32.500 0.096 0.000 2.779 36 K HN 1.107 nan 8.250 nan 0.000 0.384 37 G N 1.830 110.657 108.800 0.046 0.000 2.382 37 G HA2 -0.434 3.526 3.960 -0.000 0.000 0.259 37 G HA3 -0.434 3.526 3.960 -0.000 0.000 0.259 37 G C 0.493 175.403 174.900 0.016 0.000 1.009 37 G CA 2.251 47.365 45.100 0.025 0.000 0.625 37 G HN 0.536 nan 8.290 nan 0.000 0.541 38 Q N -3.716 116.094 119.800 0.017 0.000 1.594 38 Q HA 0.702 5.042 4.340 -0.000 0.000 0.145 38 Q C -0.020 175.987 176.000 0.010 0.000 0.421 38 Q CA -0.220 55.589 55.803 0.011 0.000 0.726 38 Q CB 0.798 29.541 28.738 0.008 0.000 0.772 38 Q HN 0.236 nan 8.270 nan 0.000 0.187 39 K N -0.668 119.739 120.400 0.012 0.000 3.245 39 K HA 0.165 4.485 4.320 -0.000 0.000 0.350 39 K C -0.914 175.693 176.600 0.012 0.000 1.129 39 K CA 0.405 56.699 56.287 0.011 0.000 0.883 39 K CB 0.885 33.389 32.500 0.008 0.000 1.411 39 K HN 0.438 nan 8.250 nan 0.000 0.412 40 S N 0.579 116.286 115.700 0.012 0.000 3.365 40 S HA -0.235 4.235 4.470 -0.000 0.000 0.377 40 S C -0.558 174.054 174.600 0.021 0.000 1.043 40 S CA 1.540 59.749 58.200 0.015 0.000 1.101 40 S CB -0.650 62.557 63.200 0.013 0.000 0.900 40 S HN 0.292 nan 8.310 nan 0.000 0.480 41 R N 0.340 120.854 120.500 0.024 0.000 2.625 41 R HA 0.431 4.771 4.340 -0.000 0.000 0.286 41 R C 0.272 176.590 176.300 0.030 0.000 1.406 41 R CA 0.326 56.446 56.100 0.034 0.000 1.052 41 R CB 0.662 30.988 30.300 0.043 0.000 1.203 41 R HN 0.417 nan 8.270 nan 0.000 0.502 42 S N -1.422 114.292 115.700 0.025 0.000 3.172 42 S HA 0.132 4.602 4.470 -0.000 0.000 0.150 42 S C 0.802 175.411 174.600 0.015 0.000 0.815 42 S CA 0.136 58.346 58.200 0.018 0.000 1.474 42 S CB 0.131 63.340 63.200 0.015 0.000 1.136 42 S HN 0.714 nan 8.310 nan 0.000 0.638 43 G N -0.259 108.551 108.800 0.016 0.000 3.272 43 G HA2 0.467 4.427 3.960 -0.000 0.000 0.219 43 G HA3 0.467 4.427 3.960 -0.000 0.000 0.219 43 G C 0.470 175.380 174.900 0.017 0.000 0.952 43 G CA 0.347 45.455 45.100 0.014 0.000 0.833 43 G HN 1.841 nan 8.290 nan 0.000 0.608 44 G N -0.594 108.218 108.800 0.021 0.000 2.378 44 G HA2 0.538 4.498 3.960 -0.000 0.000 0.302 44 G HA3 0.538 4.498 3.960 -0.000 0.000 0.302 44 G C -1.041 173.877 174.900 0.029 0.000 1.669 44 G CA -0.188 44.927 45.100 0.025 0.000 0.920 44 G HN 0.672 nan 8.290 nan 0.000 0.697 45 L N 0.213 121.456 121.223 0.034 0.000 2.664 45 L HA 0.664 5.004 4.340 -0.000 0.000 0.253 45 L C 1.629 178.531 176.870 0.053 0.000 1.293 45 L CA -0.912 53.951 54.840 0.038 0.000 1.280 45 L CB 1.822 43.903 42.059 0.037 0.000 1.993 45 L HN 0.742 nan 8.230 nan 0.000 0.577 46 K N -1.061 119.380 120.400 0.069 0.000 2.225 46 K HA 0.087 4.407 4.320 -0.000 0.000 0.204 46 K C -0.028 176.651 176.600 0.132 0.000 1.047 46 K CA 0.771 57.127 56.287 0.115 0.000 0.970 46 K CB 0.475 33.056 32.500 0.135 0.000 0.939 46 K HN 0.581 nan 8.250 nan 0.000 0.472 47 D N -1.904 118.562 120.400 0.110 0.000 2.816 47 D HA 0.095 4.735 4.640 -0.000 0.000 0.139 47 D C -1.580 174.739 176.300 0.031 0.000 1.328 47 D CA -0.400 53.634 54.000 0.056 0.000 1.565 47 D CB 0.293 41.106 40.800 0.021 0.000 1.687 47 D HN -0.044 nan 8.370 nan 0.000 0.184 48 P HA 0.097 nan 4.420 nan 0.000 0.215 48 P C 0.696 177.999 177.300 0.006 0.000 1.160 48 P CA 0.670 63.795 63.100 0.042 0.000 0.869 48 P CB 0.493 32.211 31.700 0.030 0.000 0.782 49 R N 0.047 120.536 120.500 -0.018 0.000 3.197 49 R HA -0.300 4.040 4.340 -0.000 0.000 0.533 49 R C 2.449 178.722 176.300 -0.045 0.000 0.609 49 R CA 3.285 59.361 56.100 -0.041 0.000 0.323 49 R CB -1.305 28.952 30.300 -0.072 0.000 0.589 49 R HN 0.378 nan 8.270 nan 0.000 0.241 50 R N -0.393 120.036 120.500 -0.119 0.000 2.075 50 R HA 0.061 4.401 4.340 -0.000 0.000 0.226 50 R C 0.594 176.941 176.300 0.078 0.000 1.114 50 R CA 0.771 56.804 56.100 -0.112 0.000 0.972 50 R CB -0.173 29.944 30.300 -0.306 0.000 0.869 50 R HN 0.045 nan 8.270 nan 0.000 0.437 51 F N 1.803 121.753 119.950 0.000 0.000 2.384 51 F HA 0.423 4.950 4.527 -0.000 0.000 0.338 51 F C 0.278 176.078 175.800 -0.001 0.000 1.103 51 F CA -0.618 57.382 58.000 0.000 0.000 1.157 51 F CB 0.980 39.980 39.000 0.000 0.000 1.167 51 F HN 0.104 nan 8.300 nan 0.000 0.529 52 E N -0.182 120.130 120.200 0.187 0.000 5.901 52 E HA 0.308 4.658 4.350 -0.000 0.000 0.545 52 E C 0.302 176.914 176.600 0.021 0.000 1.300 52 E CA 0.367 56.809 56.400 0.069 0.000 2.982 52 E CB -0.524 29.236 29.700 0.100 0.000 0.819 52 E HN 0.647 nan 8.360 nan 0.000 0.267 53 G N -0.523 108.274 108.800 -0.005 0.000 2.397 53 G HA2 0.118 4.078 3.960 -0.000 0.000 0.211 53 G HA3 0.118 4.078 3.960 -0.000 0.000 0.211 53 G C 0.854 175.729 174.900 -0.041 0.000 1.077 53 G CA 0.906 45.997 45.100 -0.015 0.000 0.649 53 G HN 1.837 nan 8.290 nan 0.000 0.511 54 G N -0.292 108.467 108.800 -0.068 0.000 2.288 54 G HA2 0.042 4.002 3.960 -0.000 0.000 0.205 54 G HA3 0.042 4.002 3.960 -0.000 0.000 0.205 54 G C 0.363 175.223 174.900 -0.067 0.000 1.071 54 G CA 1.307 46.349 45.100 -0.097 0.000 0.788 54 G HN 1.118 nan 8.290 nan 0.000 0.491 55 R N -0.868 119.602 120.500 -0.050 0.000 2.207 55 R HA 0.547 4.887 4.340 -0.000 0.000 0.184 55 R C 0.992 177.284 176.300 -0.014 0.000 1.280 55 R CA 1.000 57.085 56.100 -0.024 0.000 1.166 55 R CB 0.446 30.741 30.300 -0.009 0.000 1.116 55 R HN 0.479 nan 8.270 nan 0.000 0.494 56 S N -0.325 115.376 115.700 0.003 0.000 4.457 56 S HA 0.031 4.501 4.470 -0.000 0.000 0.059 56 S C -0.105 174.520 174.600 0.041 0.000 0.860 56 S CA 0.328 58.538 58.200 0.017 0.000 0.870 56 S CB -0.081 63.125 63.200 0.011 0.000 0.644 56 S HN 0.627 nan 8.310 nan 0.000 0.777 57 T N 0.620 115.214 114.554 0.068 0.000 11.885 57 T HA -0.386 3.964 4.350 -0.000 0.000 0.416 57 T C 0.782 175.517 174.700 0.059 0.000 1.443 57 T CA 2.344 64.502 62.100 0.097 0.000 2.385 57 T CB -1.410 67.532 68.868 0.123 0.000 2.858 57 T HN 1.222 nan 8.240 nan 0.000 0.894 58 T N -0.028 114.553 114.554 0.045 0.000 4.711 58 T HA -0.023 4.327 4.350 -0.000 0.000 0.321 58 T C 0.049 174.771 174.700 0.035 0.000 0.908 58 T CA 0.563 62.683 62.100 0.032 0.000 2.153 58 T CB -1.580 67.304 68.868 0.027 0.000 1.891 58 T HN 0.690 nan 8.240 nan 0.000 1.037 59 L N -0.069 121.179 121.223 0.042 0.000 2.959 59 L HA 0.540 4.880 4.340 -0.000 0.000 0.259 59 L C 1.752 178.640 176.870 0.030 0.000 1.185 59 L CA -0.072 54.792 54.840 0.040 0.000 0.998 59 L CB 0.012 42.108 42.059 0.062 0.000 1.337 59 L HN 0.429 nan 8.230 nan 0.000 0.555 60 M N 0.013 119.628 119.600 0.026 0.000 2.349 60 M HA 0.025 4.505 4.480 -0.000 0.000 0.266 60 M C 0.358 176.667 176.300 0.015 0.000 1.076 60 M CA 0.514 55.825 55.300 0.019 0.000 1.126 60 M CB 0.124 32.734 32.600 0.017 0.000 1.392 60 M HN 0.249 nan 8.290 nan 0.000 0.440 61 R N 1.970 122.479 120.500 0.015 0.000 2.543 61 R HA 0.294 4.634 4.340 -0.000 0.000 0.277 61 R C -0.355 175.952 176.300 0.011 0.000 1.074 61 R CA -0.241 55.866 56.100 0.012 0.000 1.076 61 R CB -0.547 29.759 30.300 0.010 0.000 0.993 61 R HN 0.107 nan 8.270 nan 0.000 0.459 62 L N 0.827 122.056 121.223 0.009 0.000 2.436 62 L HA 0.452 4.792 4.340 -0.000 0.000 0.265 62 L C -1.495 175.380 176.870 0.008 0.000 1.168 62 L CA -1.667 53.178 54.840 0.008 0.000 0.815 62 L CB -0.201 41.862 42.059 0.007 0.000 1.109 62 L HN 0.663 nan 8.230 nan 0.000 0.462 63 P HA 0.157 nan 4.420 nan 0.000 0.211 63 P C 0.602 177.905 177.300 0.006 0.000 1.856 63 P CA -0.450 62.654 63.100 0.006 0.000 0.962 63 P CB 0.571 32.275 31.700 0.007 0.000 1.785 64 K N 1.784 122.187 120.400 0.005 0.000 2.444 64 K HA -0.172 4.148 4.320 -0.000 0.000 0.200 64 K C 0.922 177.524 176.600 0.004 0.000 1.045 64 K CA 0.468 56.758 56.287 0.005 0.000 0.934 64 K CB -0.291 32.211 32.500 0.004 0.000 0.756 64 K HN 0.157 nan 8.250 nan 0.000 0.477 65 R N 1.382 121.885 120.500 0.004 0.000 4.330 65 R HA -0.003 4.337 4.340 -0.000 0.000 0.161 65 R C 0.316 176.619 176.300 0.004 0.000 1.942 65 R CA 0.194 56.297 56.100 0.004 0.000 1.438 65 R CB -0.883 29.419 30.300 0.004 0.000 1.348 65 R HN 0.249 nan 8.270 nan 0.000 0.793 66 G N 1.386 110.188 108.800 0.004 0.000 2.631 66 G HA2 0.145 4.105 3.960 -0.000 0.000 0.271 66 G HA3 0.145 4.105 3.960 -0.000 0.000 0.271 66 G C -0.074 174.829 174.900 0.005 0.000 1.302 66 G CA -0.232 44.871 45.100 0.005 0.000 1.002 66 G HN 0.740 nan 8.290 nan 0.000 0.519 67 M N -0.410 119.193 119.600 0.005 0.000 3.822 67 M HA -0.173 4.307 4.480 -0.000 0.000 0.160 67 M C -0.149 176.154 176.300 0.005 0.000 1.492 67 M CA 1.118 56.421 55.300 0.005 0.000 1.027 67 M CB -1.174 31.430 32.600 0.006 0.000 1.327 67 M HN 0.797 nan 8.290 nan 0.000 0.389 68 Q N 3.768 123.571 119.800 0.005 0.000 3.761 68 Q HA 0.597 4.937 4.340 -0.000 0.000 0.206 68 Q C 0.105 176.108 176.000 0.004 0.000 0.900 68 Q CA -0.546 55.259 55.803 0.004 0.000 0.737 68 Q CB 0.953 29.693 28.738 0.004 0.000 1.454 68 Q HN 1.631 nan 8.270 nan 0.000 0.448 69 G N 1.599 110.401 108.800 0.004 0.000 2.929 69 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.335 69 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.335 69 G C -0.641 174.261 174.900 0.003 0.000 1.054 69 G CA -0.325 44.777 45.100 0.003 0.000 1.067 69 G HN 0.563 nan 8.290 nan 0.000 0.472 70 Q N 0.305 120.107 119.800 0.003 0.000 2.272 70 Q HA 0.724 5.064 4.340 -0.000 0.000 0.192 70 Q C 1.686 177.688 176.000 0.002 0.000 1.059 70 Q CA 0.320 56.124 55.803 0.003 0.000 1.084 70 Q CB 1.202 29.942 28.738 0.004 0.000 1.139 70 Q HN 1.066 nan 8.270 nan 0.000 0.593 71 V N 0.913 120.829 119.914 0.002 0.000 2.222 71 V HA -0.071 4.049 4.120 -0.000 0.000 0.240 71 V C -1.163 174.931 176.094 0.001 0.000 1.040 71 V CA 1.660 63.961 62.300 0.001 0.000 0.988 71 V CB -1.119 30.705 31.823 0.001 0.000 0.633 71 V HN 0.989 nan 8.190 nan 0.000 0.452 72 P HA 0.203 nan 4.420 nan 0.000 0.244 72 P C 0.713 178.012 177.300 -0.001 0.000 1.211 72 P CA 1.333 64.432 63.100 -0.001 0.000 0.760 72 P CB -0.844 30.855 31.700 -0.001 0.000 0.961 73 G N 0.592 109.392 108.800 0.000 0.000 2.525 73 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.248 73 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.248 73 G C -0.457 174.443 174.900 0.000 0.000 1.238 73 G CA -0.155 44.945 45.100 0.000 0.000 0.926 73 G HN 0.413 nan 8.290 nan 0.000 0.574 74 E N 0.886 121.086 120.200 -0.001 0.000 3.691 74 E HA 0.031 4.381 4.350 -0.000 0.000 0.274 74 E C 0.991 177.591 176.600 0.001 0.000 0.807 74 E CA 1.013 57.413 56.400 -0.000 0.000 0.979 74 E CB -0.196 29.502 29.700 -0.004 0.000 0.904 74 E HN 0.906 nan 8.360 nan 0.000 0.568 75 I N 2.618 123.191 120.570 0.005 0.000 2.312 75 I HA 0.256 4.426 4.170 -0.000 0.000 0.290 75 I C 0.183 176.305 176.117 0.010 0.000 1.008 75 I CA -0.753 60.551 61.300 0.007 0.000 1.226 75 I CB 1.039 39.045 38.000 0.011 0.000 1.371 75 I HN 0.451 nan 8.210 nan 0.000 0.468 76 K N 8.463 128.867 120.400 0.006 0.000 2.237 76 K HA 0.171 4.491 4.320 -0.000 0.000 0.283 76 K C 0.144 176.757 176.600 0.023 0.000 1.080 76 K CA -0.309 55.981 56.287 0.006 0.000 0.965 76 K CB 0.391 32.885 32.500 -0.009 0.000 1.098 76 K HN 0.783 nan 8.250 nan 0.000 0.434 77 R N 3.446 123.967 120.500 0.035 0.000 2.674 77 R HA 0.533 4.873 4.340 -0.000 0.000 0.266 77 R C -2.395 173.951 176.300 0.075 0.000 1.016 77 R CA -1.997 54.134 56.100 0.052 0.000 1.062 77 R CB 0.085 30.416 30.300 0.052 0.000 1.142 77 R HN 0.328 nan 8.270 nan 0.000 0.517 78 P HA 0.140 nan 4.420 nan 0.000 0.276 78 P C -1.130 176.141 177.300 -0.048 0.000 1.230 78 P CA -0.333 62.795 63.100 0.048 0.000 0.776 78 P CB 0.722 32.321 31.700 -0.169 0.000 0.888 79 R N 1.755 122.235 120.500 -0.034 0.000 2.668 79 R HA 0.642 4.982 4.340 -0.000 0.000 0.279 79 R C -0.901 175.244 176.300 -0.258 0.000 0.976 79 R CA -0.811 55.266 56.100 -0.039 0.000 0.978 79 R CB 0.819 31.146 30.300 0.046 0.000 1.133 79 R HN 0.326 nan 8.270 nan 0.000 0.484 80 Y N 0.543 120.808 120.300 -0.058 0.000 2.331 80 Y HA 0.209 4.759 4.550 -0.000 0.000 0.334 80 Y C -0.205 175.666 175.900 -0.048 0.000 0.960 80 Y CA -0.683 57.362 58.100 -0.092 0.000 1.130 80 Y CB 2.404 40.808 38.460 -0.094 0.000 1.164 80 Y HN 0.608 nan 8.280 nan 0.000 0.458 81 Q N 2.570 122.415 119.800 0.074 0.000 2.271 81 Q HA 0.665 5.005 4.340 -0.000 0.000 0.258 81 Q C -0.303 175.730 176.000 0.055 0.000 0.936 81 Q CA -0.726 55.111 55.803 0.057 0.000 0.909 81 Q CB 1.415 30.174 28.738 0.034 0.000 1.253 81 Q HN 0.876 nan 8.270 nan 0.000 0.440 82 G N 1.567 110.390 108.800 0.038 0.000 2.412 82 G HA2 0.508 4.468 3.960 -0.000 0.000 0.318 82 G HA3 0.508 4.468 3.960 -0.000 0.000 0.318 82 G C -1.417 173.489 174.900 0.009 0.000 1.146 82 G CA -0.508 44.601 45.100 0.016 0.000 0.882 82 G HN 0.647 nan 8.290 nan 0.000 0.501 83 V N 2.383 122.295 119.914 -0.004 0.000 2.524 83 V HA 0.399 4.519 4.120 -0.000 0.000 0.297 83 V C -0.150 175.939 176.094 -0.007 0.000 1.035 83 V CA -1.185 61.115 62.300 0.001 0.000 0.867 83 V CB 1.042 32.871 31.823 0.010 0.000 1.004 83 V HN 0.818 nan 8.190 nan 0.000 0.426 84 N N 4.847 123.544 118.700 -0.004 0.000 2.407 84 N HA 0.128 4.868 4.740 -0.000 0.000 0.250 84 N C 1.268 176.768 175.510 -0.017 0.000 1.236 84 N CA 0.294 53.340 53.050 -0.006 0.000 0.879 84 N CB 1.043 39.527 38.487 -0.006 0.000 1.088 84 N HN 0.865 nan 8.380 nan 0.000 0.450 85 L N 1.757 122.972 121.223 -0.013 0.000 2.610 85 L HA 0.005 4.345 4.340 -0.000 0.000 0.232 85 L C 1.921 178.758 176.870 -0.055 0.000 1.149 85 L CA 0.715 55.536 54.840 -0.031 0.000 0.872 85 L CB -0.444 41.613 42.059 -0.003 0.000 0.992 85 L HN 0.570 nan 8.230 nan 0.000 0.447 86 K N 0.313 120.690 120.400 -0.039 0.000 2.031 86 K HA -0.147 4.173 4.320 -0.000 0.000 0.205 86 K C 1.213 177.778 176.600 -0.058 0.000 1.049 86 K CA 1.328 57.590 56.287 -0.042 0.000 0.939 86 K CB -0.270 32.216 32.500 -0.024 0.000 0.717 86 K HN 0.141 nan 8.250 nan 0.000 0.438 87 D N 1.590 121.962 120.400 -0.047 0.000 2.108 87 D HA -0.199 4.441 4.640 -0.000 0.000 0.190 87 D C 2.009 178.236 176.300 -0.120 0.000 0.995 87 D CA 1.162 55.133 54.000 -0.048 0.000 0.834 87 D CB -0.564 40.225 40.800 -0.017 0.000 0.967 87 D HN 0.097 nan 8.370 nan 0.000 0.446 88 L N 1.213 122.341 121.223 -0.159 0.000 2.123 88 L HA -0.258 4.082 4.340 -0.000 0.000 0.217 88 L C 2.222 178.774 176.870 -0.530 0.000 1.081 88 L CA 1.716 56.349 54.840 -0.344 0.000 0.772 88 L CB -0.971 40.964 42.059 -0.206 0.000 0.890 88 L HN 0.044 nan 8.230 nan 0.000 0.437 89 A N -1.364 121.283 122.820 -0.288 0.000 2.186 89 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 89 A C 2.378 179.810 177.584 -0.253 0.000 1.159 89 A CA 1.443 53.341 52.037 -0.231 0.000 0.680 89 A CB -0.755 18.176 19.000 -0.116 0.000 0.787 89 A HN 0.484 nan 8.150 nan 0.000 0.467 90 R N -1.049 119.268 120.500 -0.305 0.000 2.204 90 R HA -0.182 4.158 4.340 -0.000 0.000 0.253 90 R C -0.434 175.885 176.300 0.031 0.000 1.172 90 R CA 1.683 57.716 56.100 -0.111 0.000 0.994 90 R CB -0.280 30.049 30.300 0.049 0.000 0.874 90 R HN 0.686 nan 8.270 nan 0.000 0.462 91 F N -2.816 117.142 119.950 0.013 0.000 2.665 91 F HA 0.448 4.975 4.527 -0.000 0.000 0.308 91 F C -1.077 174.731 175.800 0.013 0.000 1.112 91 F CA -1.433 56.574 58.000 0.012 0.000 0.972 91 F CB 1.191 40.198 39.000 0.012 0.000 1.295 91 F HN -0.313 nan 8.300 nan 0.000 0.440 92 E N 0.951 121.289 120.200 0.230 0.000 2.242 92 E HA 0.725 5.075 4.350 -0.000 0.000 0.275 92 E C 0.314 177.024 176.600 0.184 0.000 1.002 92 E CA 0.109 56.601 56.400 0.153 0.000 0.841 92 E CB 1.748 31.497 29.700 0.081 0.000 1.109 92 E HN 1.102 nan 8.360 nan 0.000 0.394 93 G N 2.633 111.520 108.800 0.144 0.000 2.217 93 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.126 93 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.126 93 G C -1.034 173.939 174.900 0.121 0.000 1.293 93 G CA -0.376 44.796 45.100 0.119 0.000 1.219 93 G HN 0.515 nan 8.290 nan 0.000 0.477 94 E N 0.555 120.829 120.200 0.123 0.000 3.108 94 E HA 0.449 4.799 4.350 -0.000 0.000 0.228 94 E C 0.205 176.890 176.600 0.142 0.000 1.176 94 E CA -0.442 56.024 56.400 0.109 0.000 0.881 94 E CB 1.170 30.908 29.700 0.063 0.000 1.354 94 E HN 1.098 nan 8.360 nan 0.000 0.400 95 V N 2.400 122.456 119.914 0.236 0.000 2.694 95 V HA 0.329 4.449 4.120 -0.000 0.000 0.306 95 V C -0.189 175.999 176.094 0.158 0.000 1.054 95 V CA 1.130 63.610 62.300 0.299 0.000 1.161 95 V CB 0.817 32.863 31.823 0.371 0.000 0.916 95 V HN 0.618 nan 8.190 nan 0.000 0.490 96 T N 3.332 117.960 114.554 0.123 0.000 2.816 96 T HA 0.691 5.041 4.350 -0.000 0.000 0.299 96 T C -3.246 171.491 174.700 0.062 0.000 1.230 96 T CA -1.865 60.276 62.100 0.067 0.000 1.007 96 T CB 1.791 70.683 68.868 0.039 0.000 1.289 96 T HN 0.586 nan 8.240 nan 0.000 0.508 97 P HA 0.358 nan 4.420 nan 0.000 0.271 97 P C 0.497 177.831 177.300 0.057 0.000 1.218 97 P CA 0.656 63.798 63.100 0.070 0.000 0.780 97 P CB 0.704 32.471 31.700 0.112 0.000 0.901 98 E N 1.783 122.015 120.200 0.053 0.000 3.881 98 E HA -0.269 4.081 4.350 -0.000 0.000 0.165 98 E C 0.838 177.443 176.600 0.009 0.000 1.025 98 E CA 1.200 57.619 56.400 0.032 0.000 2.665 98 E CB -2.259 27.460 29.700 0.031 0.000 1.584 98 E HN 0.171 nan 8.360 nan 0.000 0.579 99 L N 0.308 121.531 121.223 -0.001 0.000 2.189 99 L HA 0.032 4.372 4.340 -0.000 0.000 0.214 99 L C 2.219 179.063 176.870 -0.043 0.000 1.097 99 L CA 2.290 57.103 54.840 -0.045 0.000 0.764 99 L CB -0.450 41.579 42.059 -0.050 0.000 0.900 99 L HN 0.540 nan 8.230 nan 0.000 0.436 100 L N -1.515 119.726 121.223 0.030 0.000 2.071 100 L HA -0.028 4.312 4.340 -0.000 0.000 0.201 100 L C 2.596 179.498 176.870 0.053 0.000 1.076 100 L CA 1.828 56.716 54.840 0.080 0.000 0.755 100 L CB -1.033 41.094 42.059 0.114 0.000 0.915 100 L HN 0.252 nan 8.230 nan 0.000 0.445 101 V N -0.240 119.699 119.914 0.042 0.000 2.453 101 V HA -0.220 3.900 4.120 -0.000 0.000 0.252 101 V C 1.926 178.029 176.094 0.015 0.000 1.068 101 V CA 1.239 63.558 62.300 0.031 0.000 1.070 101 V CB -0.652 31.188 31.823 0.029 0.000 0.664 101 V HN 0.380 nan 8.190 nan 0.000 0.461 102 R N 1.180 121.680 120.500 0.000 0.000 4.886 102 R HA 0.484 4.824 4.340 -0.000 0.000 0.181 102 R C 0.194 176.481 176.300 -0.021 0.000 1.989 102 R CA 0.759 56.849 56.100 -0.017 0.000 1.623 102 R CB -0.772 29.507 30.300 -0.035 0.000 1.383 102 R HN 0.849 nan 8.270 nan 0.000 0.847 103 A N -1.639 121.183 122.820 0.003 0.000 3.264 103 A HA 0.166 4.486 4.320 -0.000 0.000 0.250 103 A C 0.880 178.489 177.584 0.041 0.000 1.008 103 A CA -0.356 51.692 52.037 0.018 0.000 0.545 103 A CB -1.118 17.891 19.000 0.015 0.000 1.706 103 A HN 0.365 nan 8.150 nan 0.000 0.847 104 G N -0.385 108.454 108.800 0.066 0.000 3.665 104 G HA2 0.022 3.982 3.960 -0.000 0.000 0.251 104 G HA3 0.022 3.982 3.960 -0.000 0.000 0.251 104 G C 0.460 175.392 174.900 0.052 0.000 0.940 104 G CA 2.329 47.470 45.100 0.069 0.000 0.741 104 G HN 1.509 nan 8.290 nan 0.000 1.302 105 L N -1.584 119.675 121.223 0.059 0.000 2.333 105 L HA 0.842 5.181 4.340 -0.000 0.000 0.263 105 L C 0.561 177.459 176.870 0.045 0.000 1.014 105 L CA -0.399 54.468 54.840 0.045 0.000 0.820 105 L CB 1.878 43.962 42.059 0.040 0.000 1.352 105 L HN 0.379 nan 8.230 nan 0.000 0.421 106 L N -0.357 120.887 121.223 0.036 0.000 1.866 106 L HA -0.142 4.198 4.340 -0.000 0.000 0.501 106 L C -0.430 176.459 176.870 0.030 0.000 0.725 106 L CA 1.370 56.233 54.840 0.037 0.000 3.160 106 L CB -0.775 41.312 42.059 0.047 0.000 0.737 106 L HN 0.839 nan 8.230 nan 0.000 0.753 107 K N 1.820 122.235 120.400 0.026 0.000 4.087 107 K HA -0.287 4.033 4.320 -0.000 0.000 0.326 107 K C 0.604 177.212 176.600 0.013 0.000 0.766 107 K CA 1.099 57.396 56.287 0.017 0.000 0.874 107 K CB -0.720 31.786 32.500 0.010 0.000 1.805 107 K HN 0.519 nan 8.250 nan 0.000 0.371 108 K N 0.478 120.888 120.400 0.016 0.000 3.548 108 K HA -0.239 4.081 4.320 -0.000 0.000 0.303 108 K C 1.430 178.035 176.600 0.008 0.000 1.234 108 K CA 1.898 58.184 56.287 -0.001 0.000 1.024 108 K CB -1.976 30.507 32.500 -0.029 0.000 1.306 108 K HN 0.889 nan 8.250 nan 0.000 0.423 109 G N -0.279 108.537 108.800 0.027 0.000 2.601 109 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.214 109 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.214 109 G C 0.312 175.268 174.900 0.094 0.000 1.132 109 G CA 0.976 46.100 45.100 0.039 0.000 0.761 109 G HN 0.353 nan 8.290 nan 0.000 0.550 110 Y N -1.450 118.784 120.300 -0.110 0.000 2.885 110 Y HA -0.245 4.305 4.550 -0.000 0.000 0.452 110 Y C 0.605 176.341 175.900 -0.273 0.000 1.222 110 Y CA -0.190 57.793 58.100 -0.195 0.000 2.277 110 Y CB -0.931 37.384 38.460 -0.242 0.000 1.631 110 Y HN 0.340 nan 8.280 nan 0.000 0.611 111 R N 1.156 121.127 120.500 -0.881 0.000 3.342 111 R HA -0.019 4.321 4.340 -0.000 0.000 0.216 111 R C 0.060 176.152 176.300 -0.346 0.000 0.720 111 R CA 1.036 56.425 56.100 -1.185 0.000 0.995 111 R CB -0.636 28.538 30.300 -1.877 0.000 0.982 111 R HN 0.482 nan 8.270 nan 0.000 0.358 112 L N 3.217 124.479 121.223 0.066 0.000 2.326 112 L HA 0.301 4.641 4.340 -0.000 0.000 0.278 112 L C 0.055 176.981 176.870 0.094 0.000 1.092 112 L CA -0.308 54.598 54.840 0.110 0.000 0.810 112 L CB 0.740 42.872 42.059 0.122 0.000 1.153 112 L HN 0.614 nan 8.230 nan 0.000 0.439 113 K N 6.112 126.522 120.400 0.017 0.000 2.664 113 K HA 0.269 4.589 4.320 -0.000 0.000 0.234 113 K C -0.785 175.721 176.600 -0.158 0.000 0.980 113 K CA -0.703 55.530 56.287 -0.090 0.000 0.996 113 K CB 1.052 33.548 32.500 -0.007 0.000 1.190 113 K HN 0.563 nan 8.250 nan 0.000 0.479 114 I N 4.078 124.456 120.570 -0.320 0.000 2.588 114 I HA 0.277 4.447 4.170 -0.000 0.000 0.283 114 I C -1.047 175.021 176.117 -0.082 0.000 1.119 114 I CA 0.041 61.234 61.300 -0.178 0.000 1.419 114 I CB 0.341 38.255 38.000 -0.144 0.000 1.394 114 I HN 0.544 nan 8.210 nan 0.000 0.562 115 L N 5.234 126.450 121.223 -0.012 0.000 2.309 115 L HA 1.077 5.417 4.340 -0.000 0.000 0.240 115 L C 0.706 177.592 176.870 0.026 0.000 1.136 115 L CA -0.233 54.619 54.840 0.021 0.000 0.985 115 L CB -0.110 41.950 42.059 0.000 0.000 1.572 115 L HN 1.127 nan 8.230 nan 0.000 0.426 116 G N -0.544 108.269 108.800 0.022 0.000 2.582 116 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.288 116 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.288 116 G C -0.165 174.741 174.900 0.010 0.000 1.247 116 G CA 0.492 45.600 45.100 0.012 0.000 0.972 116 G HN 0.958 nan 8.290 nan 0.000 0.557 117 E N 1.353 121.555 120.200 0.003 0.000 2.366 117 E HA 0.496 4.846 4.350 -0.000 0.000 0.266 117 E C 0.676 177.274 176.600 -0.005 0.000 1.051 117 E CA 0.562 56.962 56.400 -0.000 0.000 0.884 117 E CB 1.089 30.788 29.700 -0.002 0.000 1.006 117 E HN 1.751 nan 8.360 nan 0.000 0.417 118 G N 1.768 110.564 108.800 -0.006 0.000 2.315 118 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.296 118 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.296 118 G C -1.417 173.477 174.900 -0.011 0.000 1.289 118 G CA -0.872 44.220 45.100 -0.012 0.000 0.996 118 G HN 0.389 nan 8.290 nan 0.000 0.487 119 E N 0.358 120.548 120.200 -0.017 0.000 2.235 119 E HA 0.578 4.928 4.350 -0.000 0.000 0.252 119 E C 0.307 176.895 176.600 -0.020 0.000 0.886 119 E CA -0.123 56.268 56.400 -0.015 0.000 0.767 119 E CB 1.379 31.071 29.700 -0.015 0.000 1.205 119 E HN 1.180 nan 8.360 nan 0.000 0.421 120 A N 3.836 126.647 122.820 -0.014 0.000 2.515 120 A HA 0.079 4.399 4.320 -0.000 0.000 0.263 120 A C 0.436 178.008 177.584 -0.021 0.000 1.096 120 A CA -0.023 52.005 52.037 -0.015 0.000 0.769 120 A CB -0.092 18.908 19.000 0.000 0.000 1.040 120 A HN 0.277 nan 8.150 nan 0.000 0.505 121 K N 2.973 123.354 120.400 -0.032 0.000 2.336 121 K HA 0.229 4.549 4.320 -0.000 0.000 0.262 121 K C -2.244 174.347 176.600 -0.015 0.000 0.992 121 K CA -1.208 55.063 56.287 -0.027 0.000 0.927 121 K CB 0.188 32.664 32.500 -0.039 0.000 0.956 121 K HN 0.477 nan 8.250 nan 0.000 0.495 122 P HA 0.133 nan 4.420 nan 0.000 0.268 122 P C -1.199 176.105 177.300 0.006 0.000 1.541 122 P CA -0.144 62.954 63.100 -0.003 0.000 1.093 122 P CB -0.311 31.387 31.700 -0.003 0.000 1.551 123 L N -0.507 120.723 121.223 0.012 0.000 2.591 123 L HA 0.545 4.885 4.340 -0.000 0.000 0.257 123 L C -1.069 175.825 176.870 0.040 0.000 0.935 123 L CA -1.157 53.700 54.840 0.029 0.000 0.873 123 L CB 2.045 44.130 42.059 0.044 0.000 1.397 123 L HN -0.150 nan 8.230 nan 0.000 0.414 124 K N 2.048 122.475 120.400 0.046 0.000 2.339 124 K HA 0.474 4.794 4.320 -0.000 0.000 0.286 124 K C -0.630 176.021 176.600 0.085 0.000 1.050 124 K CA -0.347 55.971 56.287 0.051 0.000 0.956 124 K CB 1.842 34.364 32.500 0.037 0.000 0.990 124 K HN 0.592 nan 8.250 nan 0.000 0.475 125 V N 3.065 123.050 119.914 0.118 0.000 2.407 125 V HA 0.313 4.433 4.120 -0.000 0.000 0.291 125 V C -0.535 175.693 176.094 0.225 0.000 1.018 125 V CA -0.794 61.606 62.300 0.168 0.000 0.842 125 V CB 1.557 33.492 31.823 0.188 0.000 0.996 125 V HN 0.370 nan 8.190 nan 0.000 0.426 126 V N 6.563 126.559 119.914 0.137 0.000 2.408 126 V HA 0.847 4.967 4.120 -0.000 0.000 0.267 126 V C 0.817 176.924 176.094 0.022 0.000 1.047 126 V CA 0.722 63.079 62.300 0.096 0.000 0.937 126 V CB 0.036 31.877 31.823 0.029 0.000 0.999 126 V HN 1.329 nan 8.190 nan 0.000 0.472 127 A N 3.239 126.055 122.820 -0.008 0.000 2.686 127 A HA 0.724 5.044 4.320 -0.000 0.000 0.263 127 A C 0.406 177.845 177.584 -0.242 0.000 1.264 127 A CA -0.387 51.515 52.037 -0.226 0.000 0.799 127 A CB 1.123 19.727 19.000 -0.661 0.000 1.363 127 A HN 0.757 nan 8.150 nan 0.000 0.507 128 H N -0.973 118.025 119.070 -0.120 0.000 3.058 128 H HA 0.574 5.130 4.556 -0.000 0.000 0.258 128 H C 0.160 175.522 175.328 0.056 0.000 1.015 128 H CA 1.110 57.163 56.048 0.009 0.000 1.210 128 H CB 1.173 30.945 29.762 0.017 0.000 1.481 128 H HN 0.952 nan 8.280 nan 0.000 0.492 129 A N 0.384 123.197 122.820 -0.012 0.000 2.581 129 A HA 0.478 4.798 4.320 -0.000 0.000 0.294 129 A C -2.013 175.418 177.584 -0.256 0.000 1.035 129 A CA -0.644 51.385 52.037 -0.012 0.000 0.684 129 A CB 0.387 19.337 19.000 -0.082 0.000 1.282 129 A HN 0.043 nan 8.150 nan 0.000 0.417 130 F N 1.368 121.311 119.950 -0.012 0.000 2.551 130 F HA 0.576 5.103 4.527 -0.000 0.000 0.316 130 F C 1.121 176.902 175.800 -0.032 0.000 1.089 130 F CA -0.233 57.758 58.000 -0.014 0.000 0.915 130 F CB 2.447 41.441 39.000 -0.009 0.000 1.186 130 F HN 0.697 nan 8.300 nan 0.000 0.456 131 S N 1.631 117.406 115.700 0.125 0.000 2.573 131 S HA 0.077 4.547 4.470 -0.000 0.000 0.277 131 S C 1.241 175.887 174.600 0.077 0.000 1.346 131 S CA -0.653 57.585 58.200 0.063 0.000 1.034 131 S CB 1.130 64.349 63.200 0.032 0.000 0.879 131 S HN 0.875 nan 8.310 nan 0.000 0.528 132 K N 1.192 121.614 120.400 0.036 0.000 2.015 132 K HA -0.240 4.080 4.320 -0.000 0.000 0.220 132 K C 2.448 179.062 176.600 0.024 0.000 1.055 132 K CA 2.068 58.368 56.287 0.022 0.000 0.951 132 K CB -0.839 31.665 32.500 0.007 0.000 0.725 132 K HN 0.698 nan 8.250 nan 0.000 0.449 133 S N -0.196 115.517 115.700 0.022 0.000 2.365 133 S HA -0.226 4.244 4.470 -0.000 0.000 0.225 133 S C 1.989 176.611 174.600 0.036 0.000 1.039 133 S CA 1.732 59.944 58.200 0.020 0.000 1.033 133 S CB -0.464 62.745 63.200 0.016 0.000 0.887 133 S HN 0.494 nan 8.310 nan 0.000 0.447 134 A N 1.904 124.766 122.820 0.070 0.000 1.908 134 A HA -0.021 4.299 4.320 -0.000 0.000 0.218 134 A C 2.276 179.920 177.584 0.100 0.000 1.181 134 A CA 1.596 53.702 52.037 0.115 0.000 0.627 134 A CB -0.888 18.230 19.000 0.197 0.000 0.818 134 A HN 0.564 nan 8.150 nan 0.000 0.445 135 L N -0.162 121.095 121.223 0.057 0.000 1.948 135 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 135 L C 2.550 179.381 176.870 -0.066 0.000 1.074 135 L CA 2.361 57.151 54.840 -0.083 0.000 0.753 135 L CB -1.218 40.778 42.059 -0.106 0.000 0.888 135 L HN 0.450 nan 8.230 nan 0.000 0.432 136 E N 0.124 120.302 120.200 -0.037 0.000 2.169 136 E HA -0.277 4.073 4.350 -0.000 0.000 0.202 136 E C 1.995 178.580 176.600 -0.025 0.000 1.016 136 E CA 1.219 57.601 56.400 -0.031 0.000 0.817 136 E CB -0.311 29.378 29.700 -0.017 0.000 0.736 136 E HN 0.472 nan 8.360 nan 0.000 0.462 137 K N 0.306 120.699 120.400 -0.011 0.000 2.057 137 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 137 K C 2.153 178.745 176.600 -0.013 0.000 1.049 137 K CA 1.110 57.394 56.287 -0.005 0.000 0.931 137 K CB -0.190 32.316 32.500 0.010 0.000 0.714 137 K HN 0.229 nan 8.250 nan 0.000 0.440 138 L N -1.521 119.690 121.223 -0.021 0.000 2.728 138 L HA 0.313 4.653 4.340 -0.000 0.000 0.238 138 L C 1.602 178.440 176.870 -0.053 0.000 1.143 138 L CA 0.347 55.170 54.840 -0.030 0.000 0.937 138 L CB 0.027 42.076 42.059 -0.017 0.000 1.225 138 L HN -0.157 nan 8.230 nan 0.000 0.507 139 K N 1.703 122.065 120.400 -0.063 0.000 2.360 139 K HA -0.022 4.298 4.320 -0.000 0.000 0.201 139 K C 1.415 177.989 176.600 -0.044 0.000 1.046 139 K CA 1.122 57.370 56.287 -0.065 0.000 0.940 139 K CB 0.034 32.497 32.500 -0.062 0.000 0.748 139 K HN 0.519 nan 8.250 nan 0.000 0.465 140 A N 0.553 123.353 122.820 -0.034 0.000 2.359 140 A HA 0.458 4.778 4.320 -0.000 0.000 0.240 140 A C -0.047 177.524 177.584 -0.022 0.000 1.306 140 A CA 0.365 52.387 52.037 -0.025 0.000 0.898 140 A CB -0.218 18.770 19.000 -0.020 0.000 0.956 140 A HN 0.405 nan 8.150 nan 0.000 0.497 141 A N -1.938 120.866 122.820 -0.027 0.000 1.165 141 A HA 0.507 4.827 4.320 -0.000 0.000 0.252 141 A C 0.197 177.769 177.584 -0.020 0.000 0.665 141 A CA 0.153 52.178 52.037 -0.022 0.000 1.244 141 A CB -0.879 18.112 19.000 -0.015 0.000 1.036 141 A HN 2.248 nan 8.150 nan 0.000 0.620 142 G N -0.432 108.351 108.800 -0.027 0.000 2.323 142 G HA2 0.761 4.721 3.960 -0.000 0.000 0.291 142 G HA3 0.761 4.721 3.960 -0.000 0.000 0.291 142 G C 0.113 174.990 174.900 -0.039 0.000 1.278 142 G CA 0.337 45.425 45.100 -0.021 0.000 0.860 142 G HN 1.992 nan 8.290 nan 0.000 0.504 143 G N -1.135 107.645 108.800 -0.032 0.000 2.400 143 G HA2 0.518 4.478 3.960 -0.000 0.000 0.301 143 G HA3 0.518 4.478 3.960 -0.000 0.000 0.301 143 G C -0.228 174.581 174.900 -0.152 0.000 1.154 143 G CA -0.154 44.916 45.100 -0.050 0.000 0.852 143 G HN 0.500 nan 8.290 nan 0.000 0.511 144 E N 0.476 120.577 120.200 -0.164 0.000 2.496 144 E HA 0.221 4.571 4.350 -0.000 0.000 0.202 144 E C -2.053 174.461 176.600 -0.145 0.000 1.021 144 E CA -1.153 55.076 56.400 -0.285 0.000 1.015 144 E CB 0.412 29.985 29.700 -0.212 0.000 1.102 144 E HN 0.328 nan 8.360 nan 0.000 0.452 145 P HA 0.053 nan 4.420 nan 0.000 0.276 145 P C -0.542 176.862 177.300 0.174 0.000 1.235 145 P CA -0.041 63.097 63.100 0.062 0.000 0.772 145 P CB 1.572 33.313 31.700 0.069 0.000 0.871 146 V N 3.801 123.788 119.914 0.122 0.000 3.856 146 V HA 0.380 4.500 4.120 -0.000 0.000 0.302 146 V C 0.542 176.669 176.094 0.054 0.000 1.389 146 V CA -0.835 61.568 62.300 0.173 0.000 0.964 146 V CB 0.734 32.672 31.823 0.191 0.000 1.227 146 V HN 0.585 nan 8.190 nan 0.000 0.474 147 L N 1.023 122.289 121.223 0.072 0.000 4.843 147 L HA -0.132 4.208 4.340 -0.000 0.000 0.054 147 L C -0.245 176.632 176.870 0.011 0.000 2.094 147 L CA 1.850 56.728 54.840 0.063 0.000 2.013 147 L CB -1.481 40.627 42.059 0.083 0.000 2.335 147 L HN 0.973 nan 8.230 nan 0.000 0.763 148 L N -2.462 118.790 121.223 0.048 0.000 2.643 148 L HA 0.665 5.005 4.340 -0.000 0.000 0.257 148 L C -0.746 176.153 176.870 0.048 0.000 0.922 148 L CA -0.503 54.364 54.840 0.045 0.000 0.909 148 L CB 1.068 43.176 42.059 0.082 0.000 1.424 148 L HN 0.869 nan 8.230 nan 0.000 0.422 149 E N 2.015 122.237 120.200 0.037 0.000 3.651 149 E HA 0.834 5.184 4.350 -0.000 0.000 0.220 149 E C -0.808 175.811 176.600 0.031 0.000 1.222 149 E CA 0.422 56.843 56.400 0.034 0.000 1.114 149 E CB 0.676 30.392 29.700 0.027 0.000 1.278 149 E HN 1.247 nan 8.360 nan 0.000 0.412 150 A N 0.000 122.842 122.820 0.037 0.000 2.254 150 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 150 A CA 0.000 52.057 52.037 0.033 0.000 0.836 150 A CB 0.000 19.017 19.000 0.029 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486