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 1srd_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATKKAVAVLK GTSNVEGVVT LTQEDDGPTT VNVRISGLAP GKHGFHLHEF DATA SEQUENCE GDTTNGcMST GPHFNPDKKT HGAPEDEVRH AGDLGNIVAN TDGVAEATIV DATA SEQUENCE DNQIPLTGPN SVVGRALVVH ELEDDLGKGG HELSPTTGNA GGRLAcGVVG DATA SEQUENCE LTPV 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 T N 0.761 115.318 114.554 0.005 0.000 2.907 2 T HA 0.795 4.227 4.350 -1.530 0.000 0.292 2 T C -0.815 173.887 174.700 0.005 0.000 1.043 2 T CA -0.402 61.701 62.100 0.005 0.000 1.003 2 T CB 1.379 70.251 68.868 0.005 0.000 1.084 2 T HN 1.143 nan 8.240 nan 0.000 0.483 3 K N 2.366 122.769 120.400 0.005 0.000 2.501 3 K HA 0.649 4.051 4.320 -1.530 0.000 0.252 3 K C -1.590 175.013 176.600 0.004 0.000 0.934 3 K CA -0.690 55.600 56.287 0.004 0.000 0.797 3 K CB 1.362 33.864 32.500 0.003 0.000 1.270 3 K HN 0.541 nan 8.250 nan 0.000 0.431 4 K N 1.954 122.356 120.400 0.004 0.000 2.395 4 K HA 0.895 4.297 4.320 -1.530 0.000 0.247 4 K C -1.265 175.337 176.600 0.003 0.000 0.973 4 K CA -1.296 54.994 56.287 0.005 0.000 0.828 4 K CB 2.210 34.714 32.500 0.006 0.000 1.272 4 K HN 0.638 nan 8.250 nan 0.000 0.439 5 A N 0.565 123.388 122.820 0.005 0.000 2.564 5 A HA 0.836 4.238 4.320 -1.530 0.000 0.288 5 A C -1.693 175.896 177.584 0.010 0.000 1.164 5 A CA -0.763 51.276 52.037 0.003 0.000 0.712 5 A CB 2.035 21.033 19.000 -0.004 0.000 1.303 5 A HN 0.398 nan 8.150 nan 0.000 0.418 6 V N -0.873 119.047 119.914 0.010 0.000 3.012 6 V HA 0.794 3.996 4.120 -1.530 0.000 0.307 6 V C -1.064 175.041 176.094 0.018 0.000 1.166 6 V CA 0.208 62.518 62.300 0.017 0.000 0.974 6 V CB 2.001 33.832 31.823 0.013 0.000 1.040 6 V HN 2.111 nan 8.190 nan 0.000 0.428 7 A N 5.223 128.061 122.820 0.031 0.000 2.340 7 A HA 0.747 4.149 4.320 -1.530 0.000 0.297 7 A C -1.017 176.587 177.584 0.034 0.000 1.195 7 A CA -0.457 51.598 52.037 0.030 0.000 0.769 7 A CB 1.373 20.395 19.000 0.036 0.000 1.163 7 A HN 1.187 nan 8.150 nan 0.000 0.472 8 V N 4.116 124.042 119.914 0.021 0.000 2.353 8 V HA 0.278 3.480 4.120 -1.530 0.000 0.264 8 V C -0.219 175.886 176.094 0.018 0.000 1.049 8 V CA -0.683 61.628 62.300 0.018 0.000 0.896 8 V CB 0.161 31.991 31.823 0.011 0.000 1.025 8 V HN 0.640 nan 8.190 nan 0.000 0.475 9 L N 5.508 126.747 121.223 0.026 0.000 2.371 9 L HA 0.595 4.018 4.340 -1.530 0.000 0.272 9 L C 0.223 177.099 176.870 0.010 0.000 1.124 9 L CA -0.110 54.745 54.840 0.024 0.000 0.816 9 L CB 0.330 42.417 42.059 0.048 0.000 1.129 9 L HN 0.699 nan 8.230 nan 0.000 0.448 10 K N 1.093 121.495 120.400 0.004 0.000 2.527 10 K HA 0.793 4.196 4.320 -1.530 0.000 0.260 10 K C -0.220 176.376 176.600 -0.007 0.000 0.937 10 K CA -0.824 55.462 56.287 -0.002 0.000 0.826 10 K CB 2.478 34.976 32.500 -0.003 0.000 1.359 10 K HN 0.706 nan 8.250 nan 0.000 0.434 11 G N -0.481 108.314 108.800 -0.009 0.000 3.222 11 G HA2 0.362 3.404 3.960 -1.530 0.000 0.263 11 G HA3 0.362 3.404 3.960 -1.530 0.000 0.263 11 G C -0.872 174.021 174.900 -0.011 0.000 1.312 11 G CA -0.378 44.715 45.100 -0.013 0.000 0.934 11 G HN 0.371 nan 8.290 nan 0.000 0.577 12 T N 0.216 114.763 114.554 -0.011 0.000 3.268 12 T HA 0.592 4.025 4.350 -1.530 0.000 0.258 12 T C 0.042 174.738 174.700 -0.006 0.000 0.966 12 T CA 0.050 62.145 62.100 -0.008 0.000 0.952 12 T CB -0.689 68.173 68.868 -0.009 0.000 1.132 12 T HN 0.467 nan 8.240 nan 0.000 0.536 13 S N -0.192 115.504 115.700 -0.006 0.000 2.880 13 S HA 0.460 4.013 4.470 -1.530 0.000 0.308 13 S C -0.029 174.568 174.600 -0.006 0.000 1.195 13 S CA -0.604 57.593 58.200 -0.005 0.000 0.866 13 S CB 1.059 64.256 63.200 -0.006 0.000 1.254 13 S HN 0.207 nan 8.310 nan 0.000 0.571 14 N N 0.785 119.481 118.700 -0.007 0.000 2.235 14 N HA 0.225 4.047 4.740 -1.530 0.000 0.209 14 N C -0.814 174.687 175.510 -0.015 0.000 1.122 14 N CA 0.209 53.254 53.050 -0.009 0.000 0.845 14 N CB 0.564 39.047 38.487 -0.007 0.000 1.004 14 N HN 0.232 nan 8.380 nan 0.000 0.499 15 V N 1.149 121.052 119.914 -0.018 0.000 2.385 15 V HA 0.141 3.343 4.120 -1.530 0.000 0.269 15 V C 1.074 177.157 176.094 -0.019 0.000 1.043 15 V CA -0.134 62.149 62.300 -0.027 0.000 0.906 15 V CB 1.827 33.629 31.823 -0.036 0.000 0.995 15 V HN 0.149 nan 8.190 nan 0.000 0.467 16 E N 3.310 123.498 120.200 -0.020 0.000 3.257 16 E HA 0.588 4.020 4.350 -1.530 0.000 0.402 16 E C 0.737 177.332 176.600 -0.008 0.000 0.383 16 E CA 0.551 56.943 56.400 -0.013 0.000 2.262 16 E CB 0.472 30.163 29.700 -0.013 0.000 2.162 16 E HN 0.973 nan 8.360 nan 0.000 0.484 17 G N -0.435 108.359 108.800 -0.009 0.000 2.699 17 G HA2 -0.032 3.010 3.960 -1.530 0.000 0.686 17 G HA3 -0.032 3.010 3.960 -1.530 0.000 0.686 17 G C -1.288 173.617 174.900 0.009 0.000 1.301 17 G CA -0.419 44.680 45.100 -0.003 0.000 0.816 17 G HN 0.540 nan 8.290 nan 0.000 0.595 18 V N 0.431 120.352 119.914 0.012 0.000 2.882 18 V HA 0.687 3.890 4.120 -1.530 0.000 0.295 18 V C -0.628 175.482 176.094 0.027 0.000 1.273 18 V CA 0.137 62.450 62.300 0.020 0.000 0.949 18 V CB 1.721 33.550 31.823 0.009 0.000 1.071 18 V HN 2.277 nan 8.190 nan 0.000 0.432 19 V N 6.004 125.950 119.914 0.054 0.000 2.789 19 V HA 0.975 4.178 4.120 -1.530 0.000 0.311 19 V C -0.325 175.804 176.094 0.058 0.000 1.073 19 V CA 0.474 62.818 62.300 0.073 0.000 0.921 19 V CB 2.599 34.528 31.823 0.178 0.000 1.009 19 V HN 1.183 nan 8.190 nan 0.000 0.426 20 T N 4.227 118.809 114.554 0.047 0.000 2.908 20 T HA 0.845 4.277 4.350 -1.530 0.000 0.290 20 T C -1.088 173.636 174.700 0.040 0.000 1.034 20 T CA -0.767 61.353 62.100 0.034 0.000 1.010 20 T CB 1.663 70.542 68.868 0.019 0.000 1.068 20 T HN 0.693 nan 8.240 nan 0.000 0.481 21 L N 1.696 122.938 121.223 0.031 0.000 2.409 21 L HA 0.644 4.066 4.340 -1.530 0.000 0.272 21 L C -0.089 176.792 176.870 0.018 0.000 0.980 21 L CA -0.551 54.306 54.840 0.029 0.000 0.826 21 L CB 2.499 44.572 42.059 0.024 0.000 1.268 21 L HN 0.875 nan 8.230 nan 0.000 0.407 22 T N 1.797 116.361 114.554 0.018 0.000 2.887 22 T HA 0.701 4.133 4.350 -1.530 0.000 0.288 22 T C -1.022 173.686 174.700 0.013 0.000 1.021 22 T CA -0.741 61.366 62.100 0.013 0.000 1.000 22 T CB 2.207 71.082 68.868 0.011 0.000 1.034 22 T HN 0.553 nan 8.240 nan 0.000 0.467 23 Q N 1.360 121.166 119.800 0.011 0.000 2.295 23 Q HA 0.310 3.732 4.340 -1.530 0.000 0.268 23 Q C -1.688 174.318 176.000 0.010 0.000 1.010 23 Q CA -0.593 55.217 55.803 0.012 0.000 0.856 23 Q CB 1.914 30.660 28.738 0.012 0.000 1.349 23 Q HN 0.737 nan 8.270 nan 0.000 0.412 24 E N 3.155 123.361 120.200 0.010 0.000 2.207 24 E HA 0.277 3.709 4.350 -1.530 0.000 0.270 24 E C -0.464 176.142 176.600 0.009 0.000 0.927 24 E CA -0.627 55.778 56.400 0.008 0.000 0.799 24 E CB 1.514 31.218 29.700 0.007 0.000 1.172 24 E HN 0.726 nan 8.360 nan 0.000 0.404 25 D N 1.815 122.220 120.400 0.008 0.000 4.450 25 D HA -0.269 3.454 4.640 -1.530 0.000 0.209 25 D C 0.470 176.776 176.300 0.010 0.000 0.603 25 D CA 2.222 56.227 54.000 0.008 0.000 1.127 25 D CB -0.715 40.090 40.800 0.008 0.000 0.621 25 D HN 0.841 nan 8.370 nan 0.000 0.431 26 D N 0.531 120.938 120.400 0.011 0.000 3.719 26 D HA 0.314 4.036 4.640 -1.530 0.000 0.292 26 D C 0.497 176.805 176.300 0.015 0.000 1.511 26 D CA 0.368 54.376 54.000 0.014 0.000 0.760 26 D CB -0.363 40.445 40.800 0.014 0.000 1.333 26 D HN 0.462 nan 8.370 nan 0.000 0.684 27 G N 0.833 109.642 108.800 0.014 0.000 2.782 27 G HA2 0.665 3.708 3.960 -1.530 0.000 0.201 27 G HA3 0.665 3.708 3.960 -1.530 0.000 0.201 27 G C -2.486 172.426 174.900 0.019 0.000 1.374 27 G CA -0.976 44.133 45.100 0.015 0.000 1.039 27 G HN 0.085 nan 8.290 nan 0.000 0.576 28 P HA 0.285 nan 4.420 nan 0.000 0.274 28 P C -0.379 176.935 177.300 0.023 0.000 1.256 28 P CA -0.033 63.081 63.100 0.022 0.000 0.795 28 P CB 0.929 32.641 31.700 0.021 0.000 1.038 29 T N -2.484 112.087 114.554 0.028 0.000 2.812 29 T HA 0.430 3.862 4.350 -1.530 0.000 0.282 29 T C -0.489 174.231 174.700 0.034 0.000 0.990 29 T CA -0.495 61.622 62.100 0.029 0.000 0.960 29 T CB 0.051 68.936 68.868 0.029 0.000 0.948 29 T HN 0.179 nan 8.240 nan 0.000 0.438 30 T N 3.660 118.231 114.554 0.029 0.000 2.771 30 T HA 0.525 3.957 4.350 -1.530 0.000 0.291 30 T C 0.045 174.768 174.700 0.037 0.000 0.954 30 T CA -0.567 61.550 62.100 0.029 0.000 1.045 30 T CB 0.944 69.823 68.868 0.018 0.000 0.917 30 T HN 0.988 nan 8.240 nan 0.000 0.484 31 V N 2.969 122.913 119.914 0.048 0.000 2.407 31 V HA 0.637 3.840 4.120 -1.530 0.000 0.291 31 V C -1.111 175.006 176.094 0.038 0.000 1.018 31 V CA -0.926 61.417 62.300 0.071 0.000 0.842 31 V CB 1.207 33.112 31.823 0.137 0.000 0.996 31 V HN 0.814 nan 8.190 nan 0.000 0.426 32 N N 4.896 123.609 118.700 0.023 0.000 2.444 32 N HA 0.625 4.447 4.740 -1.530 0.000 0.262 32 N C -0.537 174.957 175.510 -0.027 0.000 0.974 32 N CA -0.433 52.611 53.050 -0.011 0.000 0.933 32 N CB 2.055 40.537 38.487 -0.009 0.000 1.137 32 N HN 0.890 nan 8.380 nan 0.000 0.498 33 V N 0.781 120.641 119.914 -0.091 0.000 2.581 33 V HA 0.704 3.906 4.120 -1.530 0.000 0.303 33 V C -0.335 175.678 176.094 -0.133 0.000 1.041 33 V CA -0.764 61.442 62.300 -0.156 0.000 0.907 33 V CB 1.686 33.248 31.823 -0.435 0.000 0.994 33 V HN 0.767 nan 8.190 nan 0.000 0.442 34 R N 4.056 124.494 120.500 -0.103 0.000 2.518 34 R HA 0.686 4.108 4.340 -1.530 0.000 0.287 34 R C -2.221 174.038 176.300 -0.068 0.000 1.135 34 R CA -0.488 55.563 56.100 -0.081 0.000 0.967 34 R CB 1.648 31.917 30.300 -0.052 0.000 1.212 34 R HN 0.858 nan 8.270 nan 0.000 0.422 35 I N 1.881 122.401 120.570 -0.083 0.000 2.892 35 I HA 0.537 3.789 4.170 -1.530 0.000 0.306 35 I C -0.530 175.545 176.117 -0.071 0.000 1.078 35 I CA -0.299 60.956 61.300 -0.075 0.000 1.032 35 I CB 2.467 40.405 38.000 -0.103 0.000 1.229 35 I HN 0.750 nan 8.210 nan 0.000 0.435 36 S N 1.009 116.672 115.700 -0.062 0.000 2.596 36 S HA 0.771 4.323 4.470 -1.530 0.000 0.270 36 S C 0.177 174.746 174.600 -0.053 0.000 1.155 36 S CA -0.235 57.933 58.200 -0.053 0.000 0.827 36 S CB 1.624 64.802 63.200 -0.036 0.000 1.130 36 S HN 1.496 nan 8.310 nan 0.000 0.467 37 G N -0.588 108.186 108.800 -0.044 0.000 2.195 37 G HA2 -0.203 2.839 3.960 -1.530 0.000 0.246 37 G HA3 -0.203 2.839 3.960 -1.530 0.000 0.246 37 G C -0.234 174.639 174.900 -0.045 0.000 0.984 37 G CA 0.247 45.325 45.100 -0.036 0.000 0.633 37 G HN 0.816 nan 8.290 nan 0.000 0.525 38 L N 1.315 122.490 121.223 -0.081 0.000 2.468 38 L HA 0.780 4.202 4.340 -1.530 0.000 0.254 38 L C 0.938 177.792 176.870 -0.027 0.000 1.171 38 L CA 0.433 55.199 54.840 -0.124 0.000 0.809 38 L CB 1.036 42.908 42.059 -0.312 0.000 1.155 38 L HN 0.695 nan 8.230 nan 0.000 0.473 39 A N 2.994 125.855 122.820 0.069 0.000 2.276 39 A HA 0.660 4.062 4.320 -1.530 0.000 0.316 39 A C -2.381 175.309 177.584 0.176 0.000 1.229 39 A CA -1.586 50.526 52.037 0.125 0.000 0.851 39 A CB -0.218 18.874 19.000 0.153 0.000 1.165 39 A HN 0.542 nan 8.150 nan 0.000 0.513 40 P HA 0.231 nan 4.420 nan 0.000 0.263 40 P C 0.724 178.077 177.300 0.088 0.000 1.162 40 P CA 1.836 64.986 63.100 0.083 0.000 0.758 40 P CB 0.258 31.983 31.700 0.042 0.000 0.773 41 G N 2.038 110.887 108.800 0.082 0.000 2.352 41 G HA2 -0.070 2.972 3.960 -1.530 0.000 0.324 41 G HA3 -0.070 2.972 3.960 -1.530 0.000 0.324 41 G C -1.345 173.565 174.900 0.017 0.000 1.249 41 G CA -0.857 44.255 45.100 0.020 0.000 1.053 41 G HN 0.542 nan 8.290 nan 0.000 0.492 42 K N 0.210 120.543 120.400 -0.112 0.000 2.118 42 K HA 0.669 4.071 4.320 -1.530 0.000 0.267 42 K C 0.057 176.379 176.600 -0.464 0.000 0.991 42 K CA -0.486 55.733 56.287 -0.114 0.000 0.916 42 K CB 1.451 33.908 32.500 -0.072 0.000 1.041 42 K HN 0.631 nan 8.250 nan 0.000 0.455 43 H N -0.520 118.559 119.070 0.015 0.000 3.892 43 H HA 0.589 4.220 4.556 -1.541 0.000 0.288 43 H C 0.014 175.353 175.328 0.018 0.000 1.526 43 H CA -0.395 55.673 56.048 0.033 0.000 1.387 43 H CB 0.906 30.692 29.762 0.040 0.000 0.780 43 H HN 0.714 nan 8.280 nan 0.000 0.713 44 G N -0.621 108.228 108.800 0.081 0.000 2.733 44 G HA2 0.445 3.487 3.960 -1.530 0.000 0.297 44 G HA3 0.445 3.487 3.960 -1.530 0.000 0.297 44 G C -2.084 172.654 174.900 -0.269 0.000 1.422 44 G CA -0.397 44.581 45.100 -0.203 0.000 0.942 44 G HN 0.292 nan 8.290 nan 0.000 0.510 45 F N 2.082 121.627 119.950 -0.675 0.000 2.745 45 F HA 0.606 5.124 4.527 -0.016 0.000 0.343 45 F C -0.773 174.747 175.800 -0.467 0.000 1.196 45 F CA -0.795 56.971 58.000 -0.389 0.000 1.021 45 F CB 1.156 40.072 39.000 -0.140 0.000 1.297 45 F HN 0.606 nan 8.300 nan 0.000 0.486 46 H N 4.479 123.373 119.070 -0.293 0.000 2.928 46 H HA 0.493 4.166 4.556 -1.472 0.000 0.371 46 H C -1.352 173.859 175.328 -0.196 0.000 1.186 46 H CA -1.237 54.628 56.048 -0.304 0.000 1.134 46 H CB 2.281 31.708 29.762 -0.559 0.000 1.824 46 H HN 0.441 nan 8.280 nan 0.000 0.554 47 L N 3.675 124.885 121.223 -0.022 0.000 2.302 47 L HA 0.212 3.635 4.340 -1.530 0.000 0.285 47 L C -0.459 176.491 176.870 0.134 0.000 1.090 47 L CA 0.112 54.951 54.840 -0.002 0.000 0.866 47 L CB -0.998 41.035 42.059 -0.043 0.000 1.244 47 L HN 0.751 nan 8.230 nan 0.000 0.435 48 H N 2.817 121.914 119.070 0.045 0.000 2.615 48 H HA 0.009 3.610 4.556 -1.592 0.000 0.363 48 H C 0.511 175.828 175.328 -0.018 0.000 1.148 48 H CA -0.048 56.055 56.048 0.092 0.000 1.401 48 H CB 1.761 31.599 29.762 0.126 0.000 1.461 48 H HN 0.600 nan 8.280 nan 0.000 0.588 49 E N 2.228 122.416 120.200 -0.021 0.000 2.049 49 E HA -0.157 3.276 4.350 -1.530 0.000 0.198 49 E C -0.258 176.124 176.600 -0.363 0.000 1.007 49 E CA 1.268 57.499 56.400 -0.282 0.000 0.809 49 E CB 0.211 29.518 29.700 -0.655 0.000 0.749 49 E HN 0.275 nan 8.360 nan 0.000 0.450 50 F N -1.758 118.247 119.950 0.091 0.000 2.411 50 F HA 0.407 4.020 4.527 -1.522 0.000 0.324 50 F C 1.376 177.194 175.800 0.030 0.000 1.086 50 F CA -0.208 57.820 58.000 0.047 0.000 1.028 50 F CB 1.052 40.077 39.000 0.041 0.000 1.284 50 F HN -0.088 nan 8.300 nan 0.000 0.501 51 G N -0.995 107.947 108.800 0.237 0.000 2.656 51 G HA2 -0.010 3.032 3.960 -1.530 0.000 0.211 51 G HA3 -0.010 3.032 3.960 -1.530 0.000 0.211 51 G C 0.843 175.799 174.900 0.093 0.000 1.137 51 G CA 0.187 45.353 45.100 0.110 0.000 0.802 51 G HN 0.665 nan 8.290 nan 0.000 0.527 52 D N 0.290 120.754 120.400 0.107 0.000 3.036 52 D HA -0.337 3.385 4.640 -1.530 0.000 0.586 52 D C 1.384 177.699 176.300 0.025 0.000 0.573 52 D CA 2.965 56.993 54.000 0.047 0.000 1.374 52 D CB -0.580 40.243 40.800 0.038 0.000 0.217 52 D HN 0.251 nan 8.370 nan 0.000 0.195 53 T N -3.209 111.357 114.554 0.020 0.000 5.396 53 T HA -0.215 3.217 4.350 -1.530 0.000 0.267 53 T C 1.205 175.904 174.700 -0.002 0.000 2.216 53 T CA 2.153 64.257 62.100 0.007 0.000 3.793 53 T CB -1.809 67.063 68.868 0.006 0.000 0.379 53 T HN 0.571 nan 8.240 nan 0.000 1.014 54 T N 0.291 114.842 114.554 -0.006 0.000 2.788 54 T HA -0.070 3.362 4.350 -1.530 0.000 0.268 54 T C 0.853 175.546 174.700 -0.011 0.000 1.044 54 T CA 1.614 63.707 62.100 -0.012 0.000 1.139 54 T CB -0.207 68.650 68.868 -0.019 0.000 0.867 54 T HN 0.684 nan 8.240 nan 0.000 0.454 55 N N 1.204 119.898 118.700 -0.010 0.000 3.114 55 N HA 0.339 4.161 4.740 -1.530 0.000 0.289 55 N C 1.001 176.506 175.510 -0.008 0.000 1.519 55 N CA 0.419 53.464 53.050 -0.009 0.000 1.026 55 N CB 0.213 38.695 38.487 -0.009 0.000 1.306 55 N HN 0.612 nan 8.380 nan 0.000 0.495 56 G N 1.578 110.372 108.800 -0.009 0.000 2.614 56 G HA2 -0.388 2.654 3.960 -1.530 0.000 0.303 56 G HA3 -0.388 2.654 3.960 -1.530 0.000 0.303 56 G C 0.880 175.770 174.900 -0.017 0.000 1.270 56 G CA 0.517 45.609 45.100 -0.013 0.000 0.988 56 G HN 0.541 nan 8.290 nan 0.000 0.551 57 c N 0.777 119.359 118.600 -0.030 0.000 2.563 57 c HA 0.220 3.872 4.570 -1.530 0.000 0.268 57 c C 2.875 176.935 174.090 -0.051 0.000 1.365 57 c CA 1.319 57.616 56.329 -0.052 0.000 1.754 57 c CB -0.925 41.535 42.510 -0.083 0.000 1.932 57 c HN 0.526 nan 8.230 nan 0.000 0.536 58 M N 1.517 121.101 119.600 -0.027 0.000 2.630 58 M HA -0.005 3.558 4.480 -1.530 0.000 0.254 58 M C 1.855 178.173 176.300 0.028 0.000 1.092 58 M CA 0.944 56.241 55.300 -0.005 0.000 1.087 58 M CB -1.395 31.204 32.600 -0.001 0.000 1.453 58 M HN 0.460 nan 8.290 nan 0.000 0.509 59 S N -1.168 114.551 115.700 0.032 0.000 2.575 59 S HA 0.021 3.573 4.470 -1.530 0.000 0.215 59 S C 1.532 176.219 174.600 0.144 0.000 0.966 59 S CA 0.473 58.709 58.200 0.059 0.000 0.911 59 S CB -0.961 62.251 63.200 0.019 0.000 0.780 59 S HN 0.572 nan 8.310 nan 0.000 0.514 60 T N -0.650 113.989 114.554 0.141 0.000 3.163 60 T HA 0.428 3.861 4.350 -1.530 0.000 0.260 60 T C 1.294 176.190 174.700 0.328 0.000 1.156 60 T CA 0.303 62.532 62.100 0.216 0.000 1.072 60 T CB -1.006 67.910 68.868 0.079 0.000 0.937 60 T HN 0.935 nan 8.240 nan 0.000 0.528 61 G N 2.550 111.551 108.800 0.335 0.000 2.749 61 G HA2 -0.146 2.896 3.960 -1.530 0.000 0.242 61 G HA3 -0.146 2.896 3.960 -1.530 0.000 0.242 61 G C -2.323 172.714 174.900 0.229 0.000 1.364 61 G CA -0.383 44.889 45.100 0.287 0.000 0.888 61 G HN 0.496 nan 8.290 nan 0.000 0.566 62 P HA 0.210 nan 4.420 nan 0.000 0.329 62 P C -0.045 177.023 177.300 -0.386 0.000 1.319 62 P CA -0.261 62.719 63.100 -0.200 0.000 0.742 62 P CB 0.358 31.902 31.700 -0.260 0.000 1.564 63 H N -1.558 117.168 119.070 -0.574 0.000 2.652 63 H HA 0.182 3.867 4.556 -1.452 0.000 0.349 63 H C 0.079 175.219 175.328 -0.314 0.000 1.099 63 H CA -0.802 54.926 56.048 -0.533 0.000 1.417 63 H CB -0.061 29.418 29.762 -0.472 0.000 1.457 63 H HN 0.280 nan 8.280 nan 0.000 0.568 64 F N 3.236 123.089 119.950 -0.162 0.000 2.578 64 F HA -0.008 3.591 4.527 -1.547 0.000 0.381 64 F C 0.037 175.757 175.800 -0.134 0.000 1.069 64 F CA -0.222 57.682 58.000 -0.160 0.000 1.231 64 F CB 0.225 39.155 39.000 -0.117 0.000 1.086 64 F HN 0.520 nan 8.300 nan 0.000 0.564 65 N N 7.560 125.982 118.700 -0.463 0.000 2.716 65 N HA 0.347 4.169 4.740 -1.530 0.000 0.245 65 N C -2.375 172.901 175.510 -0.390 0.000 1.495 65 N CA -1.581 51.225 53.050 -0.406 0.000 0.759 65 N CB 0.728 39.052 38.487 -0.271 0.000 1.261 65 N HN 0.265 nan 8.380 nan 0.000 0.515 66 P HA 0.100 nan 4.420 nan 0.000 0.218 66 P C 0.130 177.309 177.300 -0.203 0.000 1.152 66 P CA 0.897 63.782 63.100 -0.359 0.000 0.826 66 P CB 0.504 31.958 31.700 -0.410 0.000 0.790 67 D N -0.336 119.943 120.400 -0.200 0.000 2.340 67 D HA 0.044 3.766 4.640 -1.530 0.000 0.220 67 D C -0.152 176.102 176.300 -0.077 0.000 1.039 67 D CA 0.153 54.085 54.000 -0.112 0.000 0.866 67 D CB -0.553 40.186 40.800 -0.102 0.000 0.913 67 D HN 0.067 nan 8.370 nan 0.000 0.523 68 K N 0.971 121.324 120.400 -0.078 0.000 5.760 68 K HA -0.190 3.212 4.320 -1.530 0.000 0.466 68 K C -0.245 176.350 176.600 -0.009 0.000 1.122 68 K CA 0.656 56.923 56.287 -0.033 0.000 1.299 68 K CB -0.313 32.167 32.500 -0.033 0.000 1.874 68 K HN -0.026 nan 8.250 nan 0.000 0.355 69 K N 0.087 120.510 120.400 0.038 0.000 2.283 69 K HA 0.503 3.905 4.320 -1.530 0.000 0.257 69 K C 0.123 176.702 176.600 -0.034 0.000 1.066 69 K CA -0.776 55.504 56.287 -0.012 0.000 0.891 69 K CB 0.803 33.269 32.500 -0.055 0.000 1.438 69 K HN 0.360 nan 8.250 nan 0.000 0.464 70 T N -0.830 113.611 114.554 -0.189 0.000 2.862 70 T HA 0.241 3.673 4.350 -1.530 0.000 0.276 70 T C 0.020 174.261 174.700 -0.764 0.000 0.974 70 T CA -0.456 61.460 62.100 -0.307 0.000 0.966 70 T CB 0.574 69.355 68.868 -0.144 0.000 1.072 70 T HN 0.508 nan 8.240 nan 0.000 0.538 71 H N -0.852 117.743 119.070 -0.791 0.000 2.732 71 H HA 0.556 4.182 4.556 -1.549 0.000 0.351 71 H C 0.421 175.595 175.328 -0.257 0.000 1.090 71 H CA 1.196 56.892 56.048 -0.587 0.000 1.431 71 H CB 0.019 29.688 29.762 -0.154 0.000 1.447 71 H HN 0.932 nan 8.280 nan 0.000 0.582 72 G N 1.612 109.947 108.800 -0.776 0.000 2.772 72 G HA2 0.592 3.635 3.960 -1.530 0.000 0.284 72 G HA3 0.592 3.635 3.960 -1.530 0.000 0.284 72 G C -1.452 173.207 174.900 -0.402 0.000 1.217 72 G CA -0.280 44.563 45.100 -0.428 0.000 0.831 72 G HN 0.866 nan 8.290 nan 0.000 0.523 73 A N -0.194 122.511 122.820 -0.191 0.000 2.299 73 A HA 0.836 4.238 4.320 -1.530 0.000 0.332 73 A C -1.385 176.153 177.584 -0.077 0.000 1.131 73 A CA -1.252 50.724 52.037 -0.103 0.000 0.844 73 A CB 1.343 20.314 19.000 -0.048 0.000 1.251 73 A HN 0.302 nan 8.150 nan 0.000 0.486 74 P HA -0.149 nan 4.420 nan 0.000 0.217 74 P C -0.024 177.267 177.300 -0.015 0.000 1.148 74 P CA 1.418 64.512 63.100 -0.010 0.000 0.828 74 P CB -0.037 31.674 31.700 0.019 0.000 0.783 75 E N 0.810 120.999 120.200 -0.018 0.000 2.280 75 E HA 0.334 3.766 4.350 -1.530 0.000 0.279 75 E C -0.386 176.197 176.600 -0.030 0.000 1.325 75 E CA -0.212 56.178 56.400 -0.017 0.000 1.486 75 E CB -0.624 29.069 29.700 -0.011 0.000 1.466 75 E HN 0.174 nan 8.360 nan 0.000 0.473 76 D N 0.730 121.106 120.400 -0.041 0.000 2.927 76 D HA -0.003 3.719 4.640 -1.530 0.000 0.219 76 D C 0.292 176.560 176.300 -0.052 0.000 1.248 76 D CA -0.390 53.578 54.000 -0.053 0.000 0.861 76 D CB 2.109 42.864 40.800 -0.076 0.000 1.677 76 D HN 0.120 nan 8.370 nan 0.000 0.511 77 E N 1.508 121.680 120.200 -0.046 0.000 2.076 77 E HA -0.058 3.374 4.350 -1.530 0.000 0.190 77 E C 1.445 178.011 176.600 -0.057 0.000 0.979 77 E CA 1.059 57.433 56.400 -0.042 0.000 0.807 77 E CB -0.035 29.645 29.700 -0.033 0.000 0.761 77 E HN 0.262 nan 8.360 nan 0.000 0.454 78 V N 1.795 121.668 119.914 -0.068 0.000 2.970 78 V HA -0.061 3.141 4.120 -1.530 0.000 0.260 78 V C 1.693 177.710 176.094 -0.128 0.000 1.100 78 V CA 0.567 62.816 62.300 -0.085 0.000 1.122 78 V CB -0.692 31.087 31.823 -0.074 0.000 0.721 78 V HN 0.205 nan 8.190 nan 0.000 0.483 79 R N -0.347 120.066 120.500 -0.144 0.000 2.705 79 R HA -0.132 3.290 4.340 -1.530 0.000 0.264 79 R C 1.280 177.488 176.300 -0.153 0.000 0.988 79 R CA 0.561 56.547 56.100 -0.191 0.000 1.103 79 R CB 0.151 30.383 30.300 -0.114 0.000 0.950 79 R HN 0.531 nan 8.270 nan 0.000 0.427 80 H N 1.311 120.321 119.070 -0.100 0.000 2.840 80 H HA -0.184 3.449 4.556 -1.538 0.000 0.300 80 H C 1.094 176.355 175.328 -0.112 0.000 1.020 80 H CA 2.422 58.423 56.048 -0.078 0.000 1.081 80 H CB 0.072 29.829 29.762 -0.008 0.000 1.510 80 H HN 0.766 nan 8.280 nan 0.000 0.756 81 A N -2.378 120.484 122.820 0.070 0.000 3.137 81 A HA 0.105 3.507 4.320 -1.530 0.000 0.192 81 A C 1.833 179.498 177.584 0.134 0.000 1.546 81 A CA 0.422 52.461 52.037 0.004 0.000 1.366 81 A CB -0.867 17.984 19.000 -0.249 0.000 1.113 81 A HN 0.493 nan 8.150 nan 0.000 0.391 82 G N 0.909 109.802 108.800 0.154 0.000 3.026 82 G HA2 0.297 3.340 3.960 -1.530 0.000 0.208 82 G HA3 0.297 3.340 3.960 -1.530 0.000 0.208 82 G C -0.373 174.538 174.900 0.018 0.000 1.169 82 G CA 0.611 45.791 45.100 0.134 0.000 0.788 82 G HN 0.457 nan 8.290 nan 0.000 0.533 83 D N 0.586 120.999 120.400 0.021 0.000 2.383 83 D HA 0.192 3.914 4.640 -1.530 0.000 0.252 83 D C 0.131 176.479 176.300 0.081 0.000 1.166 83 D CA -0.179 53.831 54.000 0.018 0.000 0.879 83 D CB 2.323 43.063 40.800 -0.099 0.000 1.164 83 D HN -0.124 nan 8.370 nan 0.000 0.462 84 L N 1.851 123.165 121.223 0.151 0.000 3.289 84 L HA 0.232 3.655 4.340 -1.530 0.000 0.291 84 L C 1.273 178.244 176.870 0.169 0.000 1.279 84 L CA 0.091 55.028 54.840 0.163 0.000 1.025 84 L CB -0.037 42.140 42.059 0.197 0.000 1.413 84 L HN 0.727 nan 8.230 nan 0.000 0.593 85 G N 1.260 110.137 108.800 0.129 0.000 2.583 85 G HA2 -0.344 2.698 3.960 -1.530 0.000 0.292 85 G HA3 -0.344 2.698 3.960 -1.530 0.000 0.292 85 G C 0.149 175.107 174.900 0.096 0.000 1.203 85 G CA 0.298 45.458 45.100 0.100 0.000 0.987 85 G HN 0.464 nan 8.290 nan 0.000 0.554 86 N N 0.068 118.806 118.700 0.064 0.000 2.238 86 N HA 0.609 4.431 4.740 -1.530 0.000 0.302 86 N C -0.178 175.343 175.510 0.018 0.000 1.072 86 N CA -0.394 52.685 53.050 0.048 0.000 0.792 86 N CB 2.111 40.619 38.487 0.036 0.000 1.425 86 N HN 0.846 nan 8.380 nan 0.000 0.478 87 I N -1.282 119.290 120.570 0.004 0.000 2.437 87 I HA 0.611 3.863 4.170 -1.530 0.000 0.298 87 I C -0.608 175.528 176.117 0.033 0.000 0.984 87 I CA -1.081 60.185 61.300 -0.057 0.000 1.214 87 I CB 1.284 39.156 38.000 -0.213 0.000 1.365 87 I HN 0.057 nan 8.210 nan 0.000 0.469 88 V N 4.831 124.751 119.914 0.010 0.000 2.407 88 V HA 0.615 3.817 4.120 -1.530 0.000 0.278 88 V C 0.669 176.784 176.094 0.035 0.000 1.037 88 V CA -0.449 61.874 62.300 0.039 0.000 0.900 88 V CB 1.061 32.890 31.823 0.010 0.000 0.983 88 V HN 0.922 nan 8.190 nan 0.000 0.459 89 A N 4.524 127.395 122.820 0.085 0.000 2.274 89 A HA 0.564 3.966 4.320 -1.530 0.000 0.309 89 A C 0.289 177.893 177.584 0.033 0.000 1.226 89 A CA -0.678 51.386 52.037 0.046 0.000 0.853 89 A CB 0.031 19.072 19.000 0.069 0.000 1.146 89 A HN 0.959 nan 8.150 nan 0.000 0.518 90 N N 0.747 119.451 118.700 0.007 0.000 2.294 90 N HA 0.134 3.956 4.740 -1.530 0.000 0.248 90 N C 1.086 176.602 175.510 0.010 0.000 1.300 90 N CA 0.131 53.184 53.050 0.005 0.000 0.925 90 N CB 0.124 38.608 38.487 -0.004 0.000 1.188 90 N HN 0.587 nan 8.380 nan 0.000 0.512 91 T N -0.908 113.650 114.554 0.007 0.000 2.946 91 T HA -0.136 3.297 4.350 -1.530 0.000 0.271 91 T C 0.417 175.119 174.700 0.004 0.000 1.104 91 T CA 1.182 63.286 62.100 0.007 0.000 1.114 91 T CB -0.408 68.463 68.868 0.004 0.000 0.867 91 T HN 0.392 nan 8.240 nan 0.000 0.513 92 D N -0.130 120.270 120.400 0.000 0.000 2.402 92 D HA 0.221 3.943 4.640 -1.530 0.000 0.216 92 D C 0.888 177.184 176.300 -0.007 0.000 1.128 92 D CA 0.270 54.268 54.000 -0.004 0.000 0.833 92 D CB 0.252 41.048 40.800 -0.007 0.000 0.971 92 D HN 0.499 nan 8.370 nan 0.000 0.503 93 G N 2.024 110.821 108.800 -0.004 0.000 2.370 93 G HA2 -0.198 2.845 3.960 -1.530 0.000 0.293 93 G HA3 -0.198 2.845 3.960 -1.530 0.000 0.293 93 G C 0.001 174.882 174.900 -0.032 0.000 0.992 93 G CA 0.709 45.801 45.100 -0.013 0.000 1.247 93 G HN 0.393 nan 8.290 nan 0.000 0.505 94 V N -0.753 119.142 119.914 -0.033 0.000 2.733 94 V HA 0.951 4.153 4.120 -1.530 0.000 0.306 94 V C -0.140 175.923 176.094 -0.050 0.000 1.084 94 V CA -0.018 62.255 62.300 -0.045 0.000 0.905 94 V CB 1.981 33.782 31.823 -0.037 0.000 1.010 94 V HN 2.005 nan 8.190 nan 0.000 0.424 95 A N 4.716 127.492 122.820 -0.074 0.000 2.355 95 A HA 0.941 4.343 4.320 -1.530 0.000 0.317 95 A C -0.503 177.023 177.584 -0.098 0.000 1.094 95 A CA -0.622 51.364 52.037 -0.084 0.000 0.764 95 A CB 1.436 20.372 19.000 -0.107 0.000 1.230 95 A HN 0.946 nan 8.150 nan 0.000 0.448 96 E N 0.340 120.487 120.200 -0.088 0.000 2.292 96 E HA 0.657 4.090 4.350 -1.530 0.000 0.272 96 E C -0.610 175.932 176.600 -0.098 0.000 0.881 96 E CA -0.618 55.728 56.400 -0.091 0.000 0.754 96 E CB 2.374 32.038 29.700 -0.060 0.000 1.201 96 E HN 0.937 nan 8.360 nan 0.000 0.425 97 A N 1.375 124.124 122.820 -0.117 0.000 2.533 97 A HA 0.847 4.249 4.320 -1.530 0.000 0.293 97 A C -1.176 176.362 177.584 -0.077 0.000 1.228 97 A CA -0.669 51.307 52.037 -0.102 0.000 0.689 97 A CB 2.168 21.083 19.000 -0.140 0.000 1.303 97 A HN 0.405 nan 8.150 nan 0.000 0.444 98 T N 1.810 116.332 114.554 -0.053 0.000 3.176 98 T HA 0.405 3.838 4.350 -1.530 0.000 0.337 98 T C -0.790 173.904 174.700 -0.009 0.000 0.957 98 T CA -0.173 61.911 62.100 -0.026 0.000 1.092 98 T CB 0.083 68.941 68.868 -0.016 0.000 1.018 98 T HN 0.479 nan 8.240 nan 0.000 0.473 99 I N 2.709 123.284 120.570 0.008 0.000 2.396 99 I HA 0.437 3.689 4.170 -1.530 0.000 0.292 99 I C 0.044 176.184 176.117 0.039 0.000 0.999 99 I CA -0.940 60.382 61.300 0.035 0.000 1.310 99 I CB 1.466 39.516 38.000 0.083 0.000 1.404 99 I HN 0.277 nan 8.210 nan 0.000 0.496 100 V N 5.486 125.420 119.914 0.033 0.000 2.305 100 V HA 0.260 3.462 4.120 -1.530 0.000 0.275 100 V C -0.298 175.816 176.094 0.035 0.000 1.020 100 V CA -0.498 61.820 62.300 0.030 0.000 0.811 100 V CB 1.321 33.156 31.823 0.020 0.000 1.031 100 V HN 0.723 nan 8.190 nan 0.000 0.439 101 D N 2.706 123.132 120.400 0.044 0.000 2.272 101 D HA 0.359 4.082 4.640 -1.530 0.000 0.247 101 D C 0.658 176.982 176.300 0.041 0.000 0.990 101 D CA -0.426 53.601 54.000 0.046 0.000 0.931 101 D CB 1.546 42.383 40.800 0.062 0.000 1.195 101 D HN 0.371 nan 8.370 nan 0.000 0.477 102 N N 1.047 119.771 118.700 0.040 0.000 2.197 102 N HA 0.029 3.852 4.740 -1.530 0.000 0.228 102 N C -0.218 175.321 175.510 0.049 0.000 1.212 102 N CA 0.165 53.237 53.050 0.037 0.000 0.883 102 N CB 0.530 39.033 38.487 0.026 0.000 1.107 102 N HN 0.468 nan 8.380 nan 0.000 0.519 103 Q N 0.278 120.119 119.800 0.067 0.000 2.217 103 Q HA 0.262 3.684 4.340 -1.530 0.000 0.217 103 Q C 0.471 176.580 176.000 0.182 0.000 0.844 103 Q CA 0.191 56.054 55.803 0.100 0.000 0.957 103 Q CB 1.007 29.791 28.738 0.077 0.000 1.127 103 Q HN 0.443 nan 8.270 nan 0.000 0.503 104 I N -0.940 119.710 120.570 0.133 0.000 2.934 104 I HA 0.430 3.682 4.170 -1.530 0.000 0.312 104 I C -2.532 173.607 176.117 0.037 0.000 1.342 104 I CA -2.317 59.039 61.300 0.093 0.000 0.946 104 I CB 0.364 38.394 38.000 0.051 0.000 2.034 104 I HN -0.255 nan 8.210 nan 0.000 0.604 105 P HA 0.051 nan 4.420 nan 0.000 0.272 105 P C -0.036 177.259 177.300 -0.008 0.000 1.254 105 P CA -0.084 63.032 63.100 0.026 0.000 0.795 105 P CB 1.594 33.320 31.700 0.043 0.000 1.022 106 L N -0.665 120.556 121.223 -0.004 0.000 3.016 106 L HA 0.245 3.667 4.340 -1.530 0.000 0.267 106 L C 0.954 177.821 176.870 -0.005 0.000 1.182 106 L CA 0.487 55.318 54.840 -0.015 0.000 0.997 106 L CB -1.114 40.938 42.059 -0.012 0.000 1.354 106 L HN 0.481 nan 8.230 nan 0.000 0.569 107 T N -3.441 111.116 114.554 0.005 0.000 2.903 107 T HA 0.753 4.185 4.350 -1.530 0.000 0.299 107 T C 0.465 175.177 174.700 0.019 0.000 1.093 107 T CA -0.226 61.880 62.100 0.010 0.000 1.002 107 T CB 2.851 71.725 68.868 0.011 0.000 1.127 107 T HN 0.311 nan 8.240 nan 0.000 0.488 108 G N 2.309 111.121 108.800 0.019 0.000 2.564 108 G HA2 -0.096 2.946 3.960 -1.530 0.000 0.273 108 G HA3 -0.096 2.946 3.960 -1.530 0.000 0.273 108 G C -2.567 172.354 174.900 0.036 0.000 1.242 108 G CA -0.317 44.799 45.100 0.026 0.000 0.951 108 G HN 0.937 nan 8.290 nan 0.000 0.564 109 P HA 0.370 nan 4.420 nan 0.000 0.275 109 P C 0.307 177.665 177.300 0.095 0.000 1.227 109 P CA 0.434 63.572 63.100 0.063 0.000 0.781 109 P CB 0.294 32.025 31.700 0.050 0.000 0.906 110 N N -1.951 116.840 118.700 0.153 0.000 2.984 110 N HA -0.172 3.651 4.740 -1.530 0.000 0.227 110 N C 0.046 175.654 175.510 0.164 0.000 0.903 110 N CA 0.946 54.178 53.050 0.304 0.000 0.995 110 N CB -2.060 36.609 38.487 0.304 0.000 1.065 110 N HN 0.493 nan 8.380 nan 0.000 0.585 111 S N 0.574 116.304 115.700 0.049 0.000 2.573 111 S HA 0.160 3.712 4.470 -1.530 0.000 0.297 111 S C 1.121 175.617 174.600 -0.173 0.000 1.280 111 S CA 0.261 58.438 58.200 -0.037 0.000 1.061 111 S CB 0.659 63.846 63.200 -0.022 0.000 0.812 111 S HN 0.607 nan 8.310 nan 0.000 0.500 112 V N 4.135 123.911 119.914 -0.230 0.000 3.170 112 V HA 0.450 3.653 4.120 -1.530 0.000 0.354 112 V C 0.039 176.016 176.094 -0.196 0.000 1.350 112 V CA -0.495 61.589 62.300 -0.359 0.000 1.244 112 V CB -0.102 31.454 31.823 -0.445 0.000 1.222 112 V HN 0.510 nan 8.190 nan 0.000 0.478 113 V N 1.701 121.542 119.914 -0.121 0.000 2.649 113 V HA 0.708 3.911 4.120 -1.530 0.000 0.292 113 V C 1.675 177.732 176.094 -0.061 0.000 1.055 113 V CA 0.793 63.051 62.300 -0.069 0.000 1.023 113 V CB 0.509 32.309 31.823 -0.039 0.000 0.992 113 V HN 0.922 nan 8.190 nan 0.000 0.480 114 G N 3.849 112.626 108.800 -0.039 0.000 2.153 114 G HA2 -0.248 2.794 3.960 -1.530 0.000 0.252 114 G HA3 -0.248 2.794 3.960 -1.530 0.000 0.252 114 G C 0.255 175.146 174.900 -0.015 0.000 0.994 114 G CA 0.541 45.633 45.100 -0.015 0.000 0.698 114 G HN 0.664 nan 8.290 nan 0.000 0.521 115 R N -0.402 120.061 120.500 -0.060 0.000 2.875 115 R HA 0.833 4.255 4.340 -1.530 0.000 0.251 115 R C 0.196 176.471 176.300 -0.042 0.000 1.123 115 R CA -0.192 55.867 56.100 -0.069 0.000 1.064 115 R CB 1.274 31.455 30.300 -0.198 0.000 1.205 115 R HN 0.514 nan 8.270 nan 0.000 0.503 116 A N 1.103 123.915 122.820 -0.013 0.000 2.340 116 A HA 0.609 4.011 4.320 -1.530 0.000 0.331 116 A C -0.962 176.607 177.584 -0.025 0.000 1.140 116 A CA -0.676 51.359 52.037 -0.003 0.000 0.801 116 A CB 0.862 19.878 19.000 0.027 0.000 1.234 116 A HN 0.500 nan 8.150 nan 0.000 0.469 117 L N 2.215 123.401 121.223 -0.062 0.000 2.305 117 L HA 0.563 3.985 4.340 -1.530 0.000 0.284 117 L C -0.962 175.839 176.870 -0.115 0.000 1.013 117 L CA -0.667 54.072 54.840 -0.169 0.000 0.819 117 L CB 1.803 43.731 42.059 -0.219 0.000 1.227 117 L HN 0.489 nan 8.230 nan 0.000 0.417 118 V N 3.877 123.718 119.914 -0.120 0.000 2.680 118 V HA 0.455 3.657 4.120 -1.530 0.000 0.309 118 V C -0.414 175.759 176.094 0.131 0.000 1.052 118 V CA -0.833 61.452 62.300 -0.024 0.000 0.908 118 V CB 2.502 34.226 31.823 -0.164 0.000 1.001 118 V HN 0.417 nan 8.190 nan 0.000 0.431 119 V N 3.967 124.010 119.914 0.215 0.000 2.417 119 V HA 0.607 3.809 4.120 -1.530 0.000 0.291 119 V C -0.611 175.662 176.094 0.298 0.000 1.024 119 V CA -0.149 62.331 62.300 0.300 0.000 0.861 119 V CB 1.205 33.154 31.823 0.211 0.000 0.985 119 V HN 0.987 nan 8.190 nan 0.000 0.436 120 H N 3.534 122.669 119.070 0.107 0.000 2.508 120 H HA 0.399 4.032 4.556 -1.539 0.000 0.344 120 H C 0.830 176.278 175.328 0.200 0.000 1.192 120 H CA -0.279 55.848 56.048 0.133 0.000 1.290 120 H CB 1.226 31.083 29.762 0.158 0.000 1.571 120 H HN 0.781 nan 8.280 nan 0.000 0.555 121 E N 0.673 121.041 120.200 0.281 0.000 2.028 121 E HA -0.051 3.381 4.350 -1.530 0.000 0.190 121 E C -0.022 176.674 176.600 0.161 0.000 0.984 121 E CA 0.774 57.317 56.400 0.239 0.000 0.800 121 E CB 0.174 29.952 29.700 0.131 0.000 0.758 121 E HN 0.087 nan 8.360 nan 0.000 0.448 122 L N 1.773 123.063 121.223 0.111 0.000 2.469 122 L HA 0.254 3.676 4.340 -1.530 0.000 0.253 122 L C 0.491 177.352 176.870 -0.015 0.000 1.143 122 L CA -0.500 54.347 54.840 0.013 0.000 0.804 122 L CB 0.865 42.930 42.059 0.011 0.000 1.214 122 L HN 0.386 nan 8.230 nan 0.000 0.476 123 E N -0.090 120.072 120.200 -0.064 0.000 2.366 123 E HA 0.101 3.533 4.350 -1.530 0.000 0.266 123 E C -1.040 175.574 176.600 0.024 0.000 1.051 123 E CA -0.558 55.812 56.400 -0.050 0.000 0.884 123 E CB 0.968 30.627 29.700 -0.069 0.000 1.006 123 E HN 0.559 nan 8.360 nan 0.000 0.417 124 D N 1.718 122.156 120.400 0.064 0.000 2.304 124 D HA 0.037 3.759 4.640 -1.530 0.000 0.250 124 D C 0.004 176.373 176.300 0.114 0.000 1.107 124 D CA -0.396 53.685 54.000 0.135 0.000 0.885 124 D CB 1.089 42.043 40.800 0.256 0.000 1.192 124 D HN 0.379 nan 8.370 nan 0.000 0.436 125 D N 2.782 123.254 120.400 0.120 0.000 2.264 125 D HA -0.059 3.663 4.640 -1.530 0.000 0.208 125 D C 0.951 177.318 176.300 0.111 0.000 0.966 125 D CA 0.368 54.426 54.000 0.098 0.000 0.864 125 D CB 0.114 40.970 40.800 0.094 0.000 0.933 125 D HN 0.295 nan 8.370 nan 0.000 0.499 126 L N -1.769 119.556 121.223 0.170 0.000 4.800 126 L HA -0.187 3.235 4.340 -1.530 0.000 0.412 126 L C 1.323 178.247 176.870 0.090 0.000 1.063 126 L CA 1.088 55.983 54.840 0.091 0.000 1.114 126 L CB -2.286 39.795 42.059 0.036 0.000 2.089 126 L HN 0.295 nan 8.230 nan 0.000 0.686 127 G N -1.029 107.898 108.800 0.211 0.000 2.143 127 G HA2 -0.393 2.650 3.960 -1.530 0.000 0.248 127 G HA3 -0.393 2.650 3.960 -1.530 0.000 0.248 127 G C 1.103 176.050 174.900 0.078 0.000 0.991 127 G CA 0.865 46.072 45.100 0.180 0.000 0.689 127 G HN 0.486 nan 8.290 nan 0.000 0.522 128 K N 0.166 120.607 120.400 0.068 0.000 2.116 128 K HA 0.247 3.650 4.320 -1.530 0.000 0.203 128 K C 2.209 178.836 176.600 0.045 0.000 1.052 128 K CA 0.638 56.950 56.287 0.042 0.000 0.952 128 K CB -0.070 32.449 32.500 0.032 0.000 0.729 128 K HN 0.453 nan 8.250 nan 0.000 0.446 129 G N -0.120 108.713 108.800 0.056 0.000 2.583 129 G HA2 0.269 3.311 3.960 -1.530 0.000 0.275 129 G HA3 0.269 3.311 3.960 -1.530 0.000 0.275 129 G C 0.309 175.248 174.900 0.065 0.000 1.342 129 G CA -0.025 45.110 45.100 0.059 0.000 1.030 129 G HN 0.333 nan 8.290 nan 0.000 0.520 130 G N -2.327 106.519 108.800 0.076 0.000 4.552 130 G HA2 0.189 3.231 3.960 -1.530 0.000 0.281 130 G HA3 0.189 3.231 3.960 -1.530 0.000 0.281 130 G C 0.663 175.599 174.900 0.060 0.000 1.037 130 G CA 0.317 45.450 45.100 0.055 0.000 0.806 130 G HN 0.675 nan 8.290 nan 0.000 0.495 131 H N 1.949 121.025 119.070 0.009 0.000 2.340 131 H HA -0.137 3.501 4.556 -1.529 0.000 0.294 131 H C 1.739 177.069 175.328 0.004 0.000 1.056 131 H CA 2.729 58.782 56.048 0.007 0.000 1.185 131 H CB 0.441 30.208 29.762 0.009 0.000 1.379 131 H HN 0.543 nan 8.280 nan 0.000 0.540 132 E N -1.167 118.955 120.200 -0.130 0.000 1.374 132 E HA -0.069 3.363 4.350 -1.530 0.000 0.215 132 E C 1.814 178.414 176.600 0.001 0.000 1.048 132 E CA 0.631 56.969 56.400 -0.105 0.000 1.129 132 E CB -0.865 28.733 29.700 -0.170 0.000 4.608 132 E HN 0.428 nan 8.360 nan 0.000 0.729 133 L N 0.286 121.573 121.223 0.107 0.000 2.592 133 L HA 0.492 3.914 4.340 -1.530 0.000 0.227 133 L C 1.699 178.607 176.870 0.064 0.000 1.127 133 L CA 0.120 55.024 54.840 0.107 0.000 0.884 133 L CB 0.033 42.170 42.059 0.130 0.000 1.065 133 L HN -0.077 nan 8.230 nan 0.000 0.457 134 S N 2.148 117.905 115.700 0.094 0.000 2.359 134 S HA -0.060 3.492 4.470 -1.530 0.000 0.224 134 S C -0.358 174.273 174.600 0.052 0.000 1.035 134 S CA 1.873 60.113 58.200 0.067 0.000 1.018 134 S CB -1.106 62.148 63.200 0.090 0.000 0.876 134 S HN 0.516 nan 8.310 nan 0.000 0.448 135 P HA 0.095 nan 4.420 nan 0.000 0.245 135 P C 0.379 177.725 177.300 0.078 0.000 1.212 135 P CA 1.009 64.144 63.100 0.058 0.000 0.774 135 P CB 0.054 31.770 31.700 0.027 0.000 0.999 136 T N -3.080 111.484 114.554 0.018 0.000 3.058 136 T HA 0.088 3.520 4.350 -1.530 0.000 0.247 136 T C 1.607 176.183 174.700 -0.206 0.000 0.987 136 T CA 0.853 62.960 62.100 0.011 0.000 1.062 136 T CB -0.268 68.584 68.868 -0.028 0.000 1.048 136 T HN 0.004 nan 8.240 nan 0.000 0.468 137 T N 0.012 114.370 114.554 -0.327 0.000 3.019 137 T HA 0.457 3.890 4.350 -1.530 0.000 0.247 137 T C 1.537 175.850 174.700 -0.645 0.000 0.992 137 T CA 0.510 62.366 62.100 -0.405 0.000 1.036 137 T CB 0.311 69.121 68.868 -0.097 0.000 1.063 137 T HN 0.593 nan 8.240 nan 0.000 0.476 138 G N 2.802 111.287 108.800 -0.526 0.000 2.130 138 G HA2 -0.259 2.784 3.960 -1.530 0.000 0.216 138 G HA3 -0.259 2.784 3.960 -1.530 0.000 0.216 138 G C 0.243 175.131 174.900 -0.021 0.000 0.999 138 G CA 0.253 45.240 45.100 -0.188 0.000 0.686 138 G HN 0.571 nan 8.290 nan 0.000 0.515 139 N N -1.514 117.167 118.700 -0.032 0.000 2.707 139 N HA -0.125 3.697 4.740 -1.530 0.000 0.253 139 N C 1.327 176.847 175.510 0.018 0.000 0.998 139 N CA 2.078 55.109 53.050 -0.032 0.000 0.751 139 N CB -1.056 37.349 38.487 -0.136 0.000 0.920 139 N HN 1.654 nan 8.380 nan 0.000 0.539 140 A N -0.129 122.761 122.820 0.116 0.000 2.169 140 A HA 0.450 3.853 4.320 -1.530 0.000 0.210 140 A C 1.420 179.168 177.584 0.273 0.000 1.168 140 A CA 0.570 52.723 52.037 0.194 0.000 0.813 140 A CB -0.376 18.765 19.000 0.235 0.000 0.861 140 A HN 0.939 nan 8.150 nan 0.000 0.481 141 G N 0.107 109.056 108.800 0.249 0.000 2.927 141 G HA2 0.402 3.444 3.960 -1.530 0.000 0.302 141 G HA3 0.402 3.444 3.960 -1.530 0.000 0.302 141 G C 0.655 175.624 174.900 0.115 0.000 0.283 141 G CA 0.679 45.885 45.100 0.177 0.000 1.200 141 G HN 1.775 nan 8.290 nan 0.000 0.197 142 G N 3.135 111.960 108.800 0.042 0.000 2.648 142 G HA2 0.145 3.187 3.960 -1.530 0.000 0.317 142 G HA3 0.145 3.187 3.960 -1.530 0.000 0.317 142 G C -0.217 174.641 174.900 -0.071 0.000 1.216 142 G CA -0.827 44.274 45.100 0.003 0.000 1.210 142 G HN 0.926 nan 8.290 nan 0.000 0.583 143 R N 3.093 123.504 120.500 -0.147 0.000 2.325 143 R HA 0.292 3.715 4.340 -1.530 0.000 0.323 143 R C 1.136 177.379 176.300 -0.095 0.000 1.177 143 R CA -0.503 55.468 56.100 -0.215 0.000 1.018 143 R CB 0.668 30.805 30.300 -0.273 0.000 1.070 143 R HN 0.470 nan 8.270 nan 0.000 0.495 144 L N 1.221 122.419 121.223 -0.042 0.000 2.313 144 L HA 0.111 3.533 4.340 -1.530 0.000 0.214 144 L C 0.789 177.649 176.870 -0.017 0.000 1.119 144 L CA 0.621 55.455 54.840 -0.011 0.000 0.809 144 L CB 0.064 42.133 42.059 0.016 0.000 0.933 144 L HN 0.668 nan 8.230 nan 0.000 0.449 145 A N -0.983 121.824 122.820 -0.022 0.000 2.585 145 A HA 0.531 3.933 4.320 -1.530 0.000 0.299 145 A C -1.087 176.488 177.584 -0.014 0.000 1.047 145 A CA -0.881 51.147 52.037 -0.014 0.000 0.723 145 A CB 0.281 19.281 19.000 -0.000 0.000 1.275 145 A HN 0.124 nan 8.150 nan 0.000 0.408 146 c N -0.102 118.487 118.600 -0.019 0.000 3.171 146 c HA 1.076 4.728 4.570 -1.530 0.000 0.308 146 c C 0.308 174.394 174.090 -0.006 0.000 1.334 146 c CA -0.206 56.109 56.329 -0.023 0.000 1.473 146 c CB 1.256 43.730 42.510 -0.059 0.000 1.866 146 c HN 2.294 nan 8.230 nan 0.000 0.465 147 G N -0.022 108.778 108.800 -0.002 0.000 2.696 147 G HA2 0.636 3.679 3.960 -1.530 0.000 0.295 147 G HA3 0.636 3.678 3.960 -1.530 0.000 0.295 147 G C -1.468 173.433 174.900 0.001 0.000 1.398 147 G CA -0.525 44.578 45.100 0.006 0.000 0.920 147 G HN 1.029 nan 8.290 nan 0.000 0.492 148 V N 0.896 120.812 119.914 0.004 0.000 2.546 148 V HA 0.263 3.465 4.120 -1.530 0.000 0.284 148 V C 0.569 176.660 176.094 -0.004 0.000 1.050 148 V CA -0.639 61.663 62.300 0.003 0.000 0.981 148 V CB 1.618 33.447 31.823 0.009 0.000 0.990 148 V HN 0.518 nan 8.190 nan 0.000 0.474 149 V N 4.706 124.610 119.914 -0.017 0.000 2.397 149 V HA 0.401 3.604 4.120 -1.530 0.000 0.262 149 V C 0.960 177.044 176.094 -0.016 0.000 1.047 149 V CA 0.327 62.614 62.300 -0.022 0.000 1.003 149 V CB 0.333 32.128 31.823 -0.048 0.000 1.037 149 V HN 1.015 nan 8.190 nan 0.000 0.480 150 G N 4.537 113.333 108.800 -0.007 0.000 2.400 150 G HA2 0.642 3.685 3.960 -1.530 0.000 0.333 150 G HA3 0.642 3.685 3.960 -1.530 0.000 0.333 150 G C -0.624 174.274 174.900 -0.003 0.000 1.143 150 G CA -0.949 44.148 45.100 -0.004 0.000 0.914 150 G HN 0.605 nan 8.290 nan 0.000 0.480 151 L N 0.878 122.099 121.223 -0.003 0.000 2.453 151 L HA 0.388 3.811 4.340 -1.530 0.000 0.272 151 L C 0.858 177.728 176.870 0.000 0.000 1.182 151 L CA 0.289 55.127 54.840 -0.002 0.000 0.858 151 L CB 1.065 43.123 42.059 -0.002 0.000 1.120 151 L HN 0.443 nan 8.230 nan 0.000 0.474 152 T N 2.892 117.447 114.554 0.001 0.000 2.916 152 T HA 0.414 3.846 4.350 -1.530 0.000 0.305 152 T C -1.944 172.757 174.700 0.002 0.000 1.119 152 T CA -1.319 60.782 62.100 0.002 0.000 1.008 152 T CB 1.756 70.626 68.868 0.003 0.000 1.129 152 T HN 0.336 nan 8.240 nan 0.000 0.480 153 P HA 0.024 nan 4.420 nan 0.000 0.220 153 P C -0.065 177.237 177.300 0.002 0.000 0.963 153 P CA 0.445 63.546 63.100 0.002 0.000 1.015 153 P CB 0.124 31.825 31.700 0.002 0.000 0.609 154 V N 0.000 119.916 119.914 0.003 0.000 2.409 154 V HA 0.000 3.202 4.120 -1.530 0.000 0.244 154 V CA 0.000 62.302 62.300 0.003 0.000 1.235 154 V CB 0.000 31.825 31.823 0.003 0.000 1.184 154 V HN 0.000 nan 8.190 nan 0.000 0.556