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_D 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 0.000 177.588 177.584 0.006 0.000 1.274 1 A CA 0.000 52.040 52.037 0.006 0.000 0.836 1 A CB 0.000 19.004 19.000 0.006 0.000 0.831 2 T N 0.398 114.956 114.554 0.006 0.000 3.041 2 T HA 0.658 5.006 4.350 -0.003 0.000 0.321 2 T C -1.233 173.471 174.700 0.007 0.000 1.184 2 T CA -0.389 61.715 62.100 0.007 0.000 1.050 2 T CB 1.306 70.177 68.868 0.007 0.000 1.159 2 T HN 0.958 nan 8.240 nan 0.000 0.469 3 K N 2.595 122.999 120.400 0.007 0.000 2.328 3 K HA 0.786 5.105 4.320 -0.003 0.000 0.246 3 K C -1.181 175.423 176.600 0.007 0.000 0.955 3 K CA -0.836 55.455 56.287 0.007 0.000 0.817 3 K CB 1.349 33.853 32.500 0.006 0.000 1.208 3 K HN 0.677 nan 8.250 nan 0.000 0.432 4 K N 0.978 121.381 120.400 0.006 0.000 2.508 4 K HA 0.780 5.099 4.320 -0.003 0.000 0.260 4 K C -1.680 174.923 176.600 0.004 0.000 0.949 4 K CA -1.174 55.117 56.287 0.007 0.000 0.834 4 K CB 2.188 34.692 32.500 0.007 0.000 1.365 4 K HN 0.593 nan 8.250 nan 0.000 0.437 5 A N 0.771 123.595 122.820 0.006 0.000 2.606 5 A HA 0.749 5.067 4.320 -0.003 0.000 0.293 5 A C -1.773 175.816 177.584 0.008 0.000 1.082 5 A CA -0.714 51.324 52.037 0.003 0.000 0.685 5 A CB 1.933 20.930 19.000 -0.004 0.000 1.284 5 A HN 0.388 nan 8.150 nan 0.000 0.408 6 V N -0.354 119.564 119.914 0.007 0.000 3.074 6 V HA 0.947 5.065 4.120 -0.003 0.000 0.314 6 V C -0.605 175.496 176.094 0.011 0.000 1.117 6 V CA 0.100 62.408 62.300 0.013 0.000 1.014 6 V CB 2.096 33.925 31.823 0.011 0.000 1.057 6 V HN 2.224 nan 8.190 nan 0.000 0.438 7 A N 3.609 126.441 122.820 0.020 0.000 2.442 7 A HA 0.685 5.003 4.320 -0.003 0.000 0.284 7 A C -1.416 176.183 177.584 0.025 0.000 1.058 7 A CA -0.351 51.696 52.037 0.017 0.000 0.738 7 A CB 1.534 20.542 19.000 0.014 0.000 1.242 7 A HN 0.896 nan 8.150 nan 0.000 0.421 8 V N 4.159 124.081 119.914 0.014 0.000 2.320 8 V HA 0.226 4.345 4.120 -0.003 0.000 0.265 8 V C -0.391 175.709 176.094 0.010 0.000 1.048 8 V CA -0.416 61.892 62.300 0.012 0.000 0.865 8 V CB 0.533 32.360 31.823 0.006 0.000 1.043 8 V HN 0.697 nan 8.190 nan 0.000 0.474 9 L N 6.747 127.982 121.223 0.019 0.000 2.361 9 L HA 0.415 4.754 4.340 -0.003 0.000 0.278 9 L C 0.392 177.263 176.870 0.002 0.000 1.113 9 L CA 0.421 55.270 54.840 0.015 0.000 0.849 9 L CB -0.045 42.037 42.059 0.039 0.000 1.155 9 L HN 0.578 nan 8.230 nan 0.000 0.452 10 K N 2.275 122.671 120.400 -0.007 0.000 2.525 10 K HA 0.776 5.095 4.320 -0.003 0.000 0.254 10 K C -0.190 176.400 176.600 -0.017 0.000 0.934 10 K CA -0.757 55.524 56.287 -0.011 0.000 0.802 10 K CB 2.569 35.063 32.500 -0.009 0.000 1.295 10 K HN 0.671 nan 8.250 nan 0.000 0.433 11 G N -0.220 108.570 108.800 -0.017 0.000 3.222 11 G HA2 0.361 4.320 3.960 -0.003 0.000 0.263 11 G HA3 0.361 4.320 3.960 -0.003 0.000 0.263 11 G C -0.408 174.483 174.900 -0.015 0.000 1.312 11 G CA -0.395 44.693 45.100 -0.021 0.000 0.934 11 G HN 0.352 nan 8.290 nan 0.000 0.577 12 T N 0.994 115.539 114.554 -0.014 0.000 3.214 12 T HA 0.462 4.810 4.350 -0.003 0.000 0.264 12 T C 0.282 174.977 174.700 -0.008 0.000 1.012 12 T CA 0.002 62.095 62.100 -0.010 0.000 0.901 12 T CB -0.089 68.773 68.868 -0.010 0.000 1.070 12 T HN 0.323 nan 8.240 nan 0.000 0.561 13 S N 1.209 116.903 115.700 -0.009 0.000 2.715 13 S HA 0.386 4.854 4.470 -0.003 0.000 0.307 13 S C 0.480 175.075 174.600 -0.008 0.000 1.119 13 S CA -0.869 57.327 58.200 -0.007 0.000 0.937 13 S CB 1.136 64.332 63.200 -0.006 0.000 1.150 13 S HN 0.023 nan 8.310 nan 0.000 0.521 14 N N 1.079 119.775 118.700 -0.007 0.000 2.471 14 N HA 0.133 4.871 4.740 -0.003 0.000 0.205 14 N C -0.653 174.848 175.510 -0.015 0.000 1.251 14 N CA 0.077 53.121 53.050 -0.009 0.000 0.843 14 N CB -0.374 38.109 38.487 -0.007 0.000 1.044 14 N HN 0.265 nan 8.380 nan 0.000 0.461 15 V N 0.493 120.396 119.914 -0.018 0.000 2.432 15 V HA 0.206 4.325 4.120 -0.003 0.000 0.275 15 V C 0.860 176.941 176.094 -0.022 0.000 1.043 15 V CA -0.427 61.858 62.300 -0.026 0.000 0.925 15 V CB 1.712 33.517 31.823 -0.030 0.000 0.985 15 V HN 0.163 nan 8.190 nan 0.000 0.466 16 E N 2.977 123.162 120.200 -0.024 0.000 3.491 16 E HA 0.779 5.127 4.350 -0.003 0.000 0.337 16 E C 0.338 176.931 176.600 -0.012 0.000 0.545 16 E CA 0.422 56.813 56.400 -0.016 0.000 2.130 16 E CB 1.242 30.933 29.700 -0.016 0.000 2.087 16 E HN 1.070 nan 8.360 nan 0.000 0.434 17 G N -0.949 107.845 108.800 -0.010 0.000 2.539 17 G HA2 0.216 4.175 3.960 -0.003 0.000 0.686 17 G HA3 0.216 4.175 3.960 -0.003 0.000 0.686 17 G C -1.548 173.359 174.900 0.012 0.000 1.258 17 G CA -0.475 44.625 45.100 -0.001 0.000 0.846 17 G HN 0.895 nan 8.290 nan 0.000 0.647 18 V N 0.413 120.338 119.914 0.018 0.000 2.950 18 V HA 0.808 4.926 4.120 -0.003 0.000 0.295 18 V C -0.989 175.127 176.094 0.036 0.000 1.297 18 V CA 0.163 62.478 62.300 0.025 0.000 0.962 18 V CB 1.760 33.591 31.823 0.013 0.000 1.081 18 V HN 2.453 nan 8.190 nan 0.000 0.432 19 V N 5.866 125.815 119.914 0.058 0.000 2.686 19 V HA 0.914 5.033 4.120 -0.003 0.000 0.306 19 V C -0.366 175.764 176.094 0.060 0.000 1.065 19 V CA 0.523 62.872 62.300 0.082 0.000 0.894 19 V CB 2.403 34.335 31.823 0.181 0.000 1.004 19 V HN 1.290 nan 8.190 nan 0.000 0.424 20 T N 4.978 119.562 114.554 0.049 0.000 2.824 20 T HA 0.814 5.162 4.350 -0.003 0.000 0.280 20 T C -0.797 173.929 174.700 0.042 0.000 0.995 20 T CA -0.619 61.502 62.100 0.035 0.000 1.009 20 T CB 1.360 70.241 68.868 0.022 0.000 0.955 20 T HN 0.664 nan 8.240 nan 0.000 0.452 21 L N 2.807 124.050 121.223 0.034 0.000 2.341 21 L HA 0.646 4.985 4.340 -0.003 0.000 0.278 21 L C 0.274 177.158 176.870 0.023 0.000 1.005 21 L CA -0.463 54.398 54.840 0.034 0.000 0.818 21 L CB 2.279 44.354 42.059 0.027 0.000 1.259 21 L HN 0.829 nan 8.230 nan 0.000 0.418 22 T N 2.157 116.725 114.554 0.023 0.000 2.887 22 T HA 0.645 4.993 4.350 -0.003 0.000 0.288 22 T C -0.987 173.723 174.700 0.018 0.000 1.021 22 T CA -0.739 61.372 62.100 0.018 0.000 1.000 22 T CB 2.141 71.018 68.868 0.016 0.000 1.034 22 T HN 0.498 nan 8.240 nan 0.000 0.467 23 Q N 1.186 120.995 119.800 0.015 0.000 2.295 23 Q HA 0.289 4.627 4.340 -0.003 0.000 0.268 23 Q C -1.661 174.346 176.000 0.012 0.000 1.010 23 Q CA -0.459 55.353 55.803 0.015 0.000 0.856 23 Q CB 2.200 30.948 28.738 0.016 0.000 1.349 23 Q HN 0.687 nan 8.270 nan 0.000 0.412 24 E N 2.725 122.932 120.200 0.012 0.000 2.171 24 E HA 0.218 4.567 4.350 -0.003 0.000 0.271 24 E C -0.604 176.002 176.600 0.010 0.000 0.916 24 E CA -0.523 55.883 56.400 0.010 0.000 0.774 24 E CB 1.306 31.011 29.700 0.009 0.000 1.128 24 E HN 0.650 nan 8.360 nan 0.000 0.403 25 D N 1.705 122.110 120.400 0.009 0.000 4.520 25 D HA -0.245 4.394 4.640 -0.003 0.000 0.212 25 D C 0.202 176.509 176.300 0.011 0.000 0.773 25 D CA 2.415 56.421 54.000 0.009 0.000 1.822 25 D CB -0.691 40.114 40.800 0.008 0.000 1.073 25 D HN 0.817 nan 8.370 nan 0.000 0.411 26 D N -0.647 119.761 120.400 0.012 0.000 4.100 26 D HA 0.329 4.967 4.640 -0.003 0.000 0.215 26 D C 0.335 176.643 176.300 0.014 0.000 1.464 26 D CA 0.481 54.489 54.000 0.014 0.000 1.161 26 D CB -0.712 40.096 40.800 0.014 0.000 1.250 26 D HN 0.544 nan 8.370 nan 0.000 0.864 27 G N 0.188 108.996 108.800 0.014 0.000 3.175 27 G HA2 0.806 4.765 3.960 -0.003 0.000 0.153 27 G HA3 0.806 4.765 3.960 -0.003 0.000 0.153 27 G C -2.768 172.142 174.900 0.018 0.000 1.216 27 G CA -1.084 44.024 45.100 0.014 0.000 0.943 27 G HN 0.167 nan 8.290 nan 0.000 0.611 28 P HA 0.339 nan 4.420 nan 0.000 0.278 28 P C -0.409 176.905 177.300 0.023 0.000 1.266 28 P CA -0.182 62.931 63.100 0.021 0.000 0.807 28 P CB 1.239 32.950 31.700 0.019 0.000 1.094 29 T N -2.484 112.087 114.554 0.028 0.000 2.855 29 T HA 0.552 4.900 4.350 -0.003 0.000 0.281 29 T C -0.518 174.202 174.700 0.034 0.000 1.007 29 T CA -0.494 61.624 62.100 0.031 0.000 1.009 29 T CB 0.233 69.122 68.868 0.034 0.000 0.983 29 T HN 0.235 nan 8.240 nan 0.000 0.455 30 T N 2.785 117.359 114.554 0.032 0.000 2.771 30 T HA 0.564 4.912 4.350 -0.003 0.000 0.281 30 T C -0.415 174.312 174.700 0.044 0.000 0.982 30 T CA -0.712 61.408 62.100 0.034 0.000 0.978 30 T CB 1.251 70.133 68.868 0.024 0.000 0.930 30 T HN 0.864 nan 8.240 nan 0.000 0.447 31 V N 3.729 123.679 119.914 0.059 0.000 2.407 31 V HA 0.568 4.686 4.120 -0.003 0.000 0.291 31 V C -1.117 175.015 176.094 0.062 0.000 1.018 31 V CA -0.787 61.563 62.300 0.083 0.000 0.842 31 V CB 1.229 33.136 31.823 0.141 0.000 0.996 31 V HN 0.855 nan 8.190 nan 0.000 0.426 32 N N 4.523 123.250 118.700 0.044 0.000 2.425 32 N HA 0.643 5.382 4.740 -0.003 0.000 0.268 32 N C -0.820 174.692 175.510 0.003 0.000 0.991 32 N CA -0.283 52.773 53.050 0.010 0.000 0.931 32 N CB 2.043 40.534 38.487 0.007 0.000 1.130 32 N HN 0.778 nan 8.380 nan 0.000 0.493 33 V N 1.040 120.921 119.914 -0.055 0.000 2.540 33 V HA 0.655 4.773 4.120 -0.003 0.000 0.302 33 V C -0.677 175.349 176.094 -0.113 0.000 1.035 33 V CA -0.762 61.476 62.300 -0.103 0.000 0.873 33 V CB 1.576 33.215 31.823 -0.306 0.000 0.992 33 V HN 0.659 nan 8.190 nan 0.000 0.428 34 R N 4.975 125.430 120.500 -0.075 0.000 2.502 34 R HA 0.767 5.106 4.340 -0.003 0.000 0.298 34 R C -1.817 174.445 176.300 -0.063 0.000 1.018 34 R CA -0.552 55.505 56.100 -0.071 0.000 0.899 34 R CB 1.781 32.052 30.300 -0.049 0.000 1.181 34 R HN 0.924 nan 8.270 nan 0.000 0.444 35 I N 1.814 122.332 120.570 -0.087 0.000 2.686 35 I HA 0.369 4.537 4.170 -0.003 0.000 0.295 35 I C -0.632 175.432 176.117 -0.087 0.000 1.114 35 I CA -0.572 60.680 61.300 -0.080 0.000 1.038 35 I CB 2.674 40.614 38.000 -0.100 0.000 1.238 35 I HN 0.489 nan 8.210 nan 0.000 0.420 36 S N 2.272 117.929 115.700 -0.070 0.000 2.568 36 S HA 0.776 5.245 4.470 -0.003 0.000 0.293 36 S C 0.391 174.957 174.600 -0.058 0.000 1.089 36 S CA -0.106 58.058 58.200 -0.060 0.000 0.945 36 S CB 1.888 65.064 63.200 -0.040 0.000 1.077 36 S HN 1.164 nan 8.310 nan 0.000 0.485 37 G N 0.252 109.023 108.800 -0.049 0.000 2.134 37 G HA2 -0.160 3.798 3.960 -0.003 0.000 0.209 37 G HA3 -0.160 3.798 3.960 -0.003 0.000 0.209 37 G C -0.634 174.244 174.900 -0.036 0.000 0.993 37 G CA -0.335 44.744 45.100 -0.034 0.000 0.669 37 G HN 0.472 nan 8.290 nan 0.000 0.519 38 L N 0.932 122.119 121.223 -0.062 0.000 2.334 38 L HA 0.914 5.253 4.340 -0.003 0.000 0.270 38 L C 0.823 177.707 176.870 0.023 0.000 1.018 38 L CA -0.250 54.545 54.840 -0.074 0.000 0.811 38 L CB 1.555 43.439 42.059 -0.291 0.000 1.271 38 L HN 0.621 nan 8.230 nan 0.000 0.443 39 A N 4.206 127.110 122.820 0.141 0.000 2.401 39 A HA 0.572 4.890 4.320 -0.003 0.000 0.259 39 A C -2.333 175.353 177.584 0.170 0.000 1.103 39 A CA -1.200 50.915 52.037 0.131 0.000 0.789 39 A CB -0.589 18.490 19.000 0.132 0.000 1.035 39 A HN 0.542 nan 8.150 nan 0.000 0.491 40 P HA 0.323 nan 4.420 nan 0.000 0.264 40 P C 0.495 177.853 177.300 0.097 0.000 1.183 40 P CA 1.384 64.535 63.100 0.086 0.000 0.763 40 P CB 0.619 32.344 31.700 0.042 0.000 0.807 41 G N 1.757 110.621 108.800 0.106 0.000 2.316 41 G HA2 -0.054 3.904 3.960 -0.003 0.000 0.349 41 G HA3 -0.054 3.904 3.960 -0.003 0.000 0.349 41 G C -1.420 173.528 174.900 0.079 0.000 1.274 41 G CA -0.861 44.268 45.100 0.050 0.000 1.018 41 G HN 0.499 nan 8.290 nan 0.000 0.486 42 K N 0.270 120.654 120.400 -0.028 0.000 2.258 42 K HA 0.503 4.822 4.320 -0.003 0.000 0.284 42 K C 0.437 176.925 176.600 -0.187 0.000 1.051 42 K CA -0.270 56.005 56.287 -0.019 0.000 0.923 42 K CB 0.798 33.288 32.500 -0.018 0.000 1.046 42 K HN 0.591 nan 8.250 nan 0.000 0.474 43 H N 0.659 119.743 119.070 0.022 0.000 2.875 43 H HA 0.450 5.004 4.556 -0.003 0.000 0.305 43 H C 0.366 175.732 175.328 0.063 0.000 1.379 43 H CA 0.413 56.491 56.048 0.049 0.000 2.034 43 H CB 0.482 30.277 29.762 0.055 0.000 1.566 43 H HN 0.749 nan 8.280 nan 0.000 0.607 44 G N -0.649 108.251 108.800 0.167 0.000 2.146 44 G HA2 0.314 4.273 3.960 -0.003 0.000 0.261 44 G HA3 0.314 4.273 3.960 -0.003 0.000 0.261 44 G C -1.987 172.840 174.900 -0.121 0.000 1.745 44 G CA -0.773 44.278 45.100 -0.081 0.000 0.905 44 G HN 0.320 nan 8.290 nan 0.000 0.746 45 F N 3.459 123.047 119.950 -0.604 0.000 2.671 45 F HA 0.698 5.223 4.527 -0.003 0.000 0.332 45 F C -0.496 175.069 175.800 -0.391 0.000 1.189 45 F CA -0.574 57.238 58.000 -0.313 0.000 0.988 45 F CB 1.193 40.136 39.000 -0.094 0.000 1.258 45 F HN 0.641 nan 8.300 nan 0.000 0.471 46 H N 4.441 123.394 119.070 -0.196 0.000 2.834 46 H HA 0.588 5.142 4.556 -0.003 0.000 0.369 46 H C -1.496 173.752 175.328 -0.133 0.000 1.174 46 H CA -1.325 54.586 56.048 -0.227 0.000 1.165 46 H CB 2.144 31.640 29.762 -0.444 0.000 1.820 46 H HN 0.444 nan 8.280 nan 0.000 0.558 47 L N 3.102 124.347 121.223 0.036 0.000 2.272 47 L HA 0.231 4.569 4.340 -0.003 0.000 0.284 47 L C -0.521 176.440 176.870 0.151 0.000 1.045 47 L CA -0.001 54.861 54.840 0.036 0.000 0.842 47 L CB -0.798 41.255 42.059 -0.010 0.000 1.224 47 L HN 0.724 nan 8.230 nan 0.000 0.430 48 H N 2.959 122.051 119.070 0.037 0.000 2.551 48 H HA 0.071 4.626 4.556 -0.002 0.000 0.358 48 H C 0.482 175.789 175.328 -0.035 0.000 1.151 48 H CA -0.136 55.971 56.048 0.097 0.000 1.374 48 H CB 1.819 31.664 29.762 0.139 0.000 1.473 48 H HN 0.623 nan 8.280 nan 0.000 0.574 49 E N 2.146 122.321 120.200 -0.042 0.000 2.012 49 E HA -0.188 4.161 4.350 -0.003 0.000 0.211 49 E C -0.144 176.208 176.600 -0.414 0.000 1.029 49 E CA 1.409 57.596 56.400 -0.356 0.000 0.867 49 E CB 0.072 29.284 29.700 -0.814 0.000 0.790 49 E HN 0.271 nan 8.360 nan 0.000 0.482 50 F N -1.314 118.669 119.950 0.056 0.000 2.378 50 F HA 0.293 4.820 4.527 -0.001 0.000 0.319 50 F C 1.463 177.268 175.800 0.009 0.000 1.155 50 F CA 0.087 58.099 58.000 0.021 0.000 1.157 50 F CB 0.645 39.661 39.000 0.027 0.000 1.252 50 F HN 0.061 nan 8.300 nan 0.000 0.550 51 G N -0.530 108.386 108.800 0.193 0.000 3.088 51 G HA2 0.032 3.991 3.960 -0.003 0.000 0.217 51 G HA3 0.032 3.991 3.960 -0.003 0.000 0.217 51 G C 0.665 175.615 174.900 0.083 0.000 1.159 51 G CA 0.019 45.175 45.100 0.092 0.000 0.760 51 G HN 0.671 nan 8.290 nan 0.000 0.550 52 D N 0.699 121.159 120.400 0.100 0.000 2.440 52 D HA -0.241 4.398 4.640 -0.003 0.000 0.476 52 D C 1.773 178.087 176.300 0.023 0.000 1.144 52 D CA 2.935 56.961 54.000 0.043 0.000 1.398 52 D CB -0.313 40.502 40.800 0.025 0.000 1.516 52 D HN 0.160 nan 8.370 nan 0.000 0.512 53 T N -3.524 111.041 114.554 0.018 0.000 6.445 53 T HA -0.261 4.087 4.350 -0.003 0.000 0.280 53 T C 1.316 176.015 174.700 -0.002 0.000 2.174 53 T CA 1.726 63.828 62.100 0.004 0.000 3.648 53 T CB -2.224 66.645 68.868 0.002 0.000 1.091 53 T HN 0.486 nan 8.240 nan 0.000 1.002 54 T N 0.022 114.574 114.554 -0.004 0.000 2.759 54 T HA -0.090 4.258 4.350 -0.003 0.000 0.269 54 T C 0.782 175.477 174.700 -0.009 0.000 1.042 54 T CA 1.814 63.909 62.100 -0.009 0.000 1.140 54 T CB -0.285 68.575 68.868 -0.014 0.000 0.864 54 T HN 0.729 nan 8.240 nan 0.000 0.455 55 N N 0.674 119.370 118.700 -0.007 0.000 2.990 55 N HA 0.388 5.127 4.740 -0.003 0.000 0.288 55 N C 1.003 176.510 175.510 -0.005 0.000 1.624 55 N CA 0.202 53.248 53.050 -0.006 0.000 0.961 55 N CB -0.045 38.438 38.487 -0.007 0.000 1.259 55 N HN 0.578 nan 8.380 nan 0.000 0.489 56 G N 1.196 109.991 108.800 -0.008 0.000 2.652 56 G HA2 -0.389 3.569 3.960 -0.003 0.000 0.318 56 G HA3 -0.389 3.569 3.960 -0.003 0.000 0.318 56 G C 0.786 175.677 174.900 -0.016 0.000 1.295 56 G CA 0.578 45.670 45.100 -0.014 0.000 0.999 56 G HN 0.536 nan 8.290 nan 0.000 0.548 57 c N -0.126 118.456 118.600 -0.030 0.000 2.696 57 c HA 0.377 4.946 4.570 -0.003 0.000 0.264 57 c C 2.464 176.539 174.090 -0.026 0.000 1.288 57 c CA 1.065 57.365 56.329 -0.049 0.000 1.717 57 c CB -0.915 41.536 42.510 -0.098 0.000 1.893 57 c HN 0.488 nan 8.230 nan 0.000 0.577 58 M N 1.252 120.850 119.600 -0.004 0.000 2.639 58 M HA 0.026 4.504 4.480 -0.003 0.000 0.220 58 M C 1.373 177.699 176.300 0.043 0.000 1.155 58 M CA 0.568 55.880 55.300 0.021 0.000 1.003 58 M CB -0.334 32.272 32.600 0.010 0.000 1.725 58 M HN 0.367 nan 8.290 nan 0.000 0.489 59 S N -4.150 111.582 115.700 0.054 0.000 2.817 59 S HA 0.068 4.536 4.470 -0.003 0.000 0.262 59 S C 1.415 176.101 174.600 0.144 0.000 1.051 59 S CA 0.079 58.319 58.200 0.067 0.000 1.185 59 S CB -0.530 62.682 63.200 0.020 0.000 1.152 59 S HN 0.458 nan 8.310 nan 0.000 0.653 60 T N -0.121 114.528 114.554 0.159 0.000 3.160 60 T HA 0.466 4.814 4.350 -0.003 0.000 0.257 60 T C 1.447 176.356 174.700 0.348 0.000 1.147 60 T CA 0.681 62.914 62.100 0.222 0.000 1.064 60 T CB -0.759 68.173 68.868 0.106 0.000 0.949 60 T HN 1.102 nan 8.240 nan 0.000 0.526 61 G N 2.593 111.607 108.800 0.358 0.000 2.564 61 G HA2 -0.188 3.770 3.960 -0.003 0.000 0.273 61 G HA3 -0.188 3.770 3.960 -0.003 0.000 0.273 61 G C -2.395 172.638 174.900 0.221 0.000 1.242 61 G CA -0.223 45.081 45.100 0.340 0.000 0.951 61 G HN 0.582 nan 8.290 nan 0.000 0.564 62 P HA 0.263 nan 4.420 nan 0.000 0.297 62 P C -0.157 176.953 177.300 -0.317 0.000 1.303 62 P CA -0.308 62.668 63.100 -0.206 0.000 0.753 62 P CB 0.184 31.774 31.700 -0.183 0.000 1.281 63 H N -1.534 117.223 119.070 -0.521 0.000 2.652 63 H HA 0.132 4.686 4.556 -0.003 0.000 0.349 63 H C 0.033 175.199 175.328 -0.269 0.000 1.099 63 H CA -0.742 54.997 56.048 -0.516 0.000 1.417 63 H CB -0.017 29.372 29.762 -0.623 0.000 1.457 63 H HN 0.262 nan 8.280 nan 0.000 0.568 64 F N 3.318 123.187 119.950 -0.136 0.000 2.571 64 F HA 0.007 4.532 4.527 -0.002 0.000 0.384 64 F C 0.023 175.784 175.800 -0.065 0.000 1.058 64 F CA -0.508 57.416 58.000 -0.127 0.000 1.200 64 F CB -0.110 38.835 39.000 -0.091 0.000 1.077 64 F HN 0.502 nan 8.300 nan 0.000 0.558 65 N N 8.121 126.636 118.700 -0.308 0.000 2.716 65 N HA 0.304 5.042 4.740 -0.003 0.000 0.245 65 N C -2.155 173.155 175.510 -0.333 0.000 1.495 65 N CA -1.456 51.416 53.050 -0.297 0.000 0.759 65 N CB 0.688 39.151 38.487 -0.040 0.000 1.261 65 N HN 0.291 nan 8.380 nan 0.000 0.515 66 P HA 0.039 nan 4.420 nan 0.000 0.221 66 P C 0.018 177.205 177.300 -0.188 0.000 1.150 66 P CA 0.897 63.802 63.100 -0.325 0.000 0.800 66 P CB 0.607 32.072 31.700 -0.391 0.000 0.787 67 D N 0.149 120.434 120.400 -0.192 0.000 2.348 67 D HA 0.024 4.663 4.640 -0.003 0.000 0.211 67 D C 0.120 176.373 176.300 -0.077 0.000 0.998 67 D CA 0.303 54.235 54.000 -0.112 0.000 0.873 67 D CB -0.282 40.452 40.800 -0.110 0.000 0.925 67 D HN 0.173 nan 8.370 nan 0.000 0.524 68 K N 0.464 120.824 120.400 -0.067 0.000 4.854 68 K HA -0.160 4.158 4.320 -0.003 0.000 0.338 68 K C -0.114 176.467 176.600 -0.032 0.000 1.013 68 K CA 0.601 56.871 56.287 -0.028 0.000 1.072 68 K CB -0.792 31.691 32.500 -0.027 0.000 1.642 68 K HN 0.143 nan 8.250 nan 0.000 0.426 69 K N 0.002 120.383 120.400 -0.032 0.000 2.197 69 K HA 0.468 4.787 4.320 -0.003 0.000 0.247 69 K C 0.303 176.804 176.600 -0.165 0.000 1.077 69 K CA -0.916 55.314 56.287 -0.094 0.000 0.882 69 K CB 1.418 33.844 32.500 -0.124 0.000 1.396 69 K HN 0.108 nan 8.250 nan 0.000 0.482 70 T N 0.159 114.570 114.554 -0.240 0.000 2.849 70 T HA 0.131 4.479 4.350 -0.003 0.000 0.276 70 T C -0.733 173.578 174.700 -0.648 0.000 0.971 70 T CA -0.259 61.660 62.100 -0.303 0.000 0.949 70 T CB 0.360 69.150 68.868 -0.131 0.000 1.093 70 T HN 0.414 nan 8.240 nan 0.000 0.545 71 H N -1.018 117.715 119.070 -0.562 0.000 2.548 71 H HA 0.585 5.140 4.556 -0.001 0.000 0.331 71 H C 0.268 175.493 175.328 -0.171 0.000 1.093 71 H CA 0.504 56.314 56.048 -0.396 0.000 1.367 71 H CB 0.250 30.017 29.762 0.008 0.000 1.455 71 H HN 0.689 nan 8.280 nan 0.000 0.519 72 G N 1.789 110.237 108.800 -0.586 0.000 2.947 72 G HA2 0.620 4.579 3.960 -0.003 0.000 0.293 72 G HA3 0.620 4.579 3.960 -0.003 0.000 0.293 72 G C -1.345 173.333 174.900 -0.371 0.000 1.243 72 G CA -0.350 44.533 45.100 -0.362 0.000 0.802 72 G HN 0.858 nan 8.290 nan 0.000 0.560 73 A N -0.315 122.397 122.820 -0.180 0.000 2.281 73 A HA 0.804 5.122 4.320 -0.003 0.000 0.329 73 A C -1.399 176.138 177.584 -0.077 0.000 1.122 73 A CA -1.288 50.690 52.037 -0.098 0.000 0.850 73 A CB 1.285 20.257 19.000 -0.047 0.000 1.207 73 A HN 0.305 nan 8.150 nan 0.000 0.495 74 P HA -0.114 nan 4.420 nan 0.000 0.216 74 P C -0.007 177.281 177.300 -0.021 0.000 1.150 74 P CA 1.356 64.447 63.100 -0.015 0.000 0.837 74 P CB -0.065 31.646 31.700 0.017 0.000 0.786 75 E N 0.734 120.922 120.200 -0.020 0.000 2.127 75 E HA 0.402 4.750 4.350 -0.003 0.000 0.262 75 E C -0.479 176.102 176.600 -0.031 0.000 1.144 75 E CA -0.500 55.888 56.400 -0.020 0.000 1.144 75 E CB -0.723 28.970 29.700 -0.011 0.000 1.297 75 E HN 0.092 nan 8.360 nan 0.000 0.469 76 D N 0.161 120.535 120.400 -0.043 0.000 2.596 76 D HA 0.143 4.782 4.640 -0.003 0.000 0.262 76 D C 0.203 176.470 176.300 -0.055 0.000 1.210 76 D CA -0.548 53.420 54.000 -0.052 0.000 0.873 76 D CB 1.731 42.486 40.800 -0.075 0.000 1.408 76 D HN 0.095 nan 8.370 nan 0.000 0.441 77 E N 0.034 120.202 120.200 -0.054 0.000 2.364 77 E HA 0.071 4.419 4.350 -0.003 0.000 0.196 77 E C 1.175 177.732 176.600 -0.072 0.000 0.990 77 E CA 0.489 56.856 56.400 -0.054 0.000 0.886 77 E CB 0.370 30.044 29.700 -0.043 0.000 0.866 77 E HN 0.202 nan 8.360 nan 0.000 0.493 78 V N 2.389 122.253 119.914 -0.084 0.000 3.541 78 V HA 0.055 4.173 4.120 -0.003 0.000 0.267 78 V C 1.513 177.511 176.094 -0.160 0.000 1.213 78 V CA 0.349 62.585 62.300 -0.106 0.000 1.149 78 V CB -0.825 30.944 31.823 -0.089 0.000 0.822 78 V HN 0.188 nan 8.190 nan 0.000 0.462 79 R N 0.201 120.600 120.500 -0.170 0.000 2.802 79 R HA -0.111 4.227 4.340 -0.003 0.000 0.264 79 R C 1.046 177.213 176.300 -0.222 0.000 0.996 79 R CA 0.673 56.638 56.100 -0.225 0.000 1.123 79 R CB 0.216 30.418 30.300 -0.163 0.000 0.996 79 R HN 0.429 nan 8.270 nan 0.000 0.444 80 H N 1.350 120.356 119.070 -0.107 0.000 2.393 80 H HA -0.066 4.488 4.556 -0.003 0.000 0.300 80 H C 1.075 176.325 175.328 -0.129 0.000 1.043 80 H CA 3.062 59.064 56.048 -0.077 0.000 1.205 80 H CB 0.060 29.823 29.762 0.000 0.000 1.411 80 H HN 0.805 nan 8.280 nan 0.000 0.560 81 A N -2.350 120.479 122.820 0.015 0.000 2.166 81 A HA 0.123 4.442 4.320 -0.003 0.000 0.178 81 A C 1.836 179.455 177.584 0.059 0.000 2.314 81 A CA 0.460 52.459 52.037 -0.063 0.000 1.535 81 A CB -0.839 17.968 19.000 -0.323 0.000 1.347 81 A HN 0.464 nan 8.150 nan 0.000 0.351 82 G N 0.527 109.382 108.800 0.091 0.000 3.042 82 G HA2 0.325 4.283 3.960 -0.003 0.000 0.212 82 G HA3 0.325 4.283 3.960 -0.003 0.000 0.212 82 G C -0.390 174.505 174.900 -0.008 0.000 1.166 82 G CA 0.566 45.718 45.100 0.086 0.000 0.767 82 G HN 0.380 nan 8.290 nan 0.000 0.546 83 D N 0.438 120.829 120.400 -0.016 0.000 2.383 83 D HA 0.282 4.921 4.640 -0.003 0.000 0.252 83 D C 0.331 176.669 176.300 0.065 0.000 1.166 83 D CA -0.204 53.799 54.000 0.005 0.000 0.879 83 D CB 2.288 42.996 40.800 -0.153 0.000 1.164 83 D HN -0.102 nan 8.370 nan 0.000 0.462 84 L N 1.447 122.757 121.223 0.145 0.000 3.410 84 L HA 0.275 4.613 4.340 -0.003 0.000 0.309 84 L C 0.978 177.954 176.870 0.175 0.000 1.254 84 L CA 0.386 55.323 54.840 0.162 0.000 1.048 84 L CB -0.107 42.060 42.059 0.180 0.000 1.442 84 L HN 0.699 nan 8.230 nan 0.000 0.615 85 G N 1.145 110.031 108.800 0.144 0.000 2.562 85 G HA2 -0.301 3.658 3.960 -0.003 0.000 0.250 85 G HA3 -0.301 3.658 3.960 -0.003 0.000 0.250 85 G C -0.191 174.774 174.900 0.108 0.000 1.269 85 G CA 0.023 45.190 45.100 0.111 0.000 0.919 85 G HN 0.446 nan 8.290 nan 0.000 0.574 86 N N 0.284 119.031 118.700 0.078 0.000 2.361 86 N HA 0.621 5.360 4.740 -0.003 0.000 0.302 86 N C 0.227 175.752 175.510 0.025 0.000 1.074 86 N CA -0.341 52.749 53.050 0.065 0.000 0.850 86 N CB 1.976 40.497 38.487 0.056 0.000 1.228 86 N HN 0.867 nan 8.380 nan 0.000 0.491 87 I N -1.243 119.325 120.570 -0.003 0.000 2.359 87 I HA 0.552 4.721 4.170 -0.003 0.000 0.294 87 I C -0.734 175.389 176.117 0.011 0.000 0.987 87 I CA -1.010 60.242 61.300 -0.079 0.000 1.225 87 I CB 1.103 38.936 38.000 -0.278 0.000 1.366 87 I HN 0.086 nan 8.210 nan 0.000 0.466 88 V N 5.792 125.703 119.914 -0.005 0.000 2.498 88 V HA 0.487 4.605 4.120 -0.003 0.000 0.279 88 V C 0.865 176.975 176.094 0.026 0.000 1.048 88 V CA -0.339 61.982 62.300 0.036 0.000 0.967 88 V CB 1.127 32.959 31.823 0.016 0.000 0.988 88 V HN 0.919 nan 8.190 nan 0.000 0.473 89 A N 4.722 127.587 122.820 0.075 0.000 2.274 89 A HA 0.553 4.871 4.320 -0.003 0.000 0.309 89 A C 0.301 177.898 177.584 0.022 0.000 1.226 89 A CA -0.750 51.299 52.037 0.020 0.000 0.853 89 A CB -0.070 18.946 19.000 0.026 0.000 1.146 89 A HN 1.017 nan 8.150 nan 0.000 0.518 90 N N 1.231 119.928 118.700 -0.006 0.000 2.371 90 N HA 0.161 4.899 4.740 -0.003 0.000 0.243 90 N C 0.958 176.471 175.510 0.004 0.000 1.287 90 N CA 0.123 53.172 53.050 -0.002 0.000 0.911 90 N CB 0.198 38.678 38.487 -0.011 0.000 1.142 90 N HN 0.485 nan 8.380 nan 0.000 0.451 91 T N -1.143 113.414 114.554 0.005 0.000 2.896 91 T HA -0.185 4.163 4.350 -0.003 0.000 0.270 91 T C 0.376 175.079 174.700 0.004 0.000 1.104 91 T CA 1.413 63.517 62.100 0.007 0.000 1.115 91 T CB -0.548 68.322 68.868 0.004 0.000 0.843 91 T HN 0.507 nan 8.240 nan 0.000 0.523 92 D N -0.779 119.620 120.400 -0.002 0.000 2.407 92 D HA 0.228 4.866 4.640 -0.003 0.000 0.208 92 D C 1.421 177.715 176.300 -0.010 0.000 1.083 92 D CA 0.706 54.702 54.000 -0.006 0.000 0.844 92 D CB 0.454 41.249 40.800 -0.009 0.000 0.967 92 D HN 0.527 nan 8.370 nan 0.000 0.506 93 G N 1.978 110.772 108.800 -0.011 0.000 2.137 93 G HA2 -0.242 3.717 3.960 -0.003 0.000 0.237 93 G HA3 -0.242 3.717 3.960 -0.003 0.000 0.237 93 G C 0.368 175.240 174.900 -0.047 0.000 1.002 93 G CA 0.457 45.543 45.100 -0.023 0.000 0.702 93 G HN 0.388 nan 8.290 nan 0.000 0.515 94 V N -1.878 118.010 119.914 -0.044 0.000 2.532 94 V HA 0.954 5.072 4.120 -0.003 0.000 0.295 94 V C 0.146 176.200 176.094 -0.067 0.000 1.041 94 V CA -0.085 62.182 62.300 -0.056 0.000 0.926 94 V CB 1.864 33.662 31.823 -0.041 0.000 0.992 94 V HN 1.853 nan 8.190 nan 0.000 0.457 95 A N 4.556 127.320 122.820 -0.093 0.000 2.335 95 A HA 0.788 5.107 4.320 -0.003 0.000 0.304 95 A C -0.422 177.092 177.584 -0.116 0.000 1.118 95 A CA -0.613 51.358 52.037 -0.110 0.000 0.757 95 A CB 1.080 19.985 19.000 -0.157 0.000 1.188 95 A HN 0.908 nan 8.150 nan 0.000 0.460 96 E N 1.408 121.550 120.200 -0.097 0.000 2.182 96 E HA 0.595 4.943 4.350 -0.003 0.000 0.258 96 E C -0.615 175.927 176.600 -0.097 0.000 0.879 96 E CA -0.397 55.949 56.400 -0.090 0.000 0.754 96 E CB 2.080 31.745 29.700 -0.058 0.000 1.162 96 E HN 0.788 nan 8.360 nan 0.000 0.419 97 A N 2.239 124.986 122.820 -0.123 0.000 2.527 97 A HA 0.821 5.140 4.320 -0.003 0.000 0.293 97 A C -0.747 176.789 177.584 -0.081 0.000 1.117 97 A CA -0.657 51.312 52.037 -0.112 0.000 0.723 97 A CB 2.042 20.937 19.000 -0.174 0.000 1.313 97 A HN 0.380 nan 8.150 nan 0.000 0.411 98 T N 2.201 116.727 114.554 -0.047 0.000 2.937 98 T HA 0.594 4.942 4.350 -0.003 0.000 0.297 98 T C -0.735 173.967 174.700 0.003 0.000 0.991 98 T CA -0.240 61.851 62.100 -0.015 0.000 0.990 98 T CB 0.731 69.594 68.868 -0.009 0.000 0.991 98 T HN 0.589 nan 8.240 nan 0.000 0.440 99 I N 1.611 122.198 120.570 0.029 0.000 2.647 99 I HA 0.655 4.823 4.170 -0.003 0.000 0.295 99 I C -0.715 175.432 176.117 0.049 0.000 1.078 99 I CA -1.403 59.925 61.300 0.046 0.000 1.048 99 I CB 1.674 39.723 38.000 0.082 0.000 1.239 99 I HN 0.292 nan 8.210 nan 0.000 0.421 100 V N 3.713 123.651 119.914 0.039 0.000 2.350 100 V HA 0.419 4.537 4.120 -0.003 0.000 0.285 100 V C -0.784 175.332 176.094 0.036 0.000 1.014 100 V CA -0.212 62.109 62.300 0.035 0.000 0.831 100 V CB 1.666 33.504 31.823 0.024 0.000 1.000 100 V HN 0.835 nan 8.190 nan 0.000 0.433 101 D N 2.867 123.292 120.400 0.042 0.000 2.646 101 D HA 0.280 4.918 4.640 -0.003 0.000 0.245 101 D C 0.362 176.684 176.300 0.037 0.000 1.099 101 D CA -0.431 53.593 54.000 0.041 0.000 0.849 101 D CB 1.644 42.477 40.800 0.054 0.000 1.448 101 D HN 0.460 nan 8.370 nan 0.000 0.489 102 N N 2.552 121.269 118.700 0.029 0.000 2.295 102 N HA 0.025 4.764 4.740 -0.003 0.000 0.221 102 N C -0.085 175.443 175.510 0.031 0.000 1.129 102 N CA 0.214 53.279 53.050 0.026 0.000 0.836 102 N CB 0.413 38.910 38.487 0.017 0.000 1.040 102 N HN 0.513 nan 8.380 nan 0.000 0.494 103 Q N 0.155 119.982 119.800 0.044 0.000 2.164 103 Q HA 0.208 4.546 4.340 -0.003 0.000 0.226 103 Q C 0.280 176.354 176.000 0.124 0.000 0.813 103 Q CA 0.067 55.903 55.803 0.055 0.000 0.978 103 Q CB 1.036 29.788 28.738 0.023 0.000 1.149 103 Q HN 0.439 nan 8.270 nan 0.000 0.489 104 I N -0.820 119.816 120.570 0.110 0.000 2.692 104 I HA 0.465 4.634 4.170 -0.003 0.000 0.285 104 I C -2.679 173.483 176.117 0.076 0.000 1.191 104 I CA -2.347 59.029 61.300 0.126 0.000 1.128 104 I CB 0.489 38.546 38.000 0.095 0.000 1.585 104 I HN -0.270 nan 8.210 nan 0.000 0.558 105 P HA 0.182 nan 4.420 nan 0.000 0.274 105 P C 0.333 177.648 177.300 0.024 0.000 1.231 105 P CA -0.232 62.898 63.100 0.051 0.000 0.790 105 P CB 2.008 33.744 31.700 0.060 0.000 0.951 106 L N 0.264 121.496 121.223 0.016 0.000 2.607 106 L HA 0.147 4.485 4.340 -0.003 0.000 0.228 106 L C 0.745 177.618 176.870 0.005 0.000 1.123 106 L CA 0.488 55.330 54.840 0.003 0.000 0.890 106 L CB -0.305 41.756 42.059 0.003 0.000 1.103 106 L HN 0.503 nan 8.230 nan 0.000 0.468 107 T N -2.978 111.584 114.554 0.014 0.000 2.883 107 T HA 0.722 5.070 4.350 -0.003 0.000 0.301 107 T C 0.132 174.846 174.700 0.024 0.000 1.158 107 T CA -0.201 61.908 62.100 0.015 0.000 1.007 107 T CB 2.443 71.319 68.868 0.014 0.000 1.186 107 T HN 0.226 nan 8.240 nan 0.000 0.499 108 G N 1.893 110.706 108.800 0.023 0.000 2.642 108 G HA2 -0.014 3.944 3.960 -0.003 0.000 0.231 108 G HA3 -0.014 3.944 3.960 -0.003 0.000 0.231 108 G C -2.736 172.188 174.900 0.039 0.000 1.338 108 G CA -0.551 44.566 45.100 0.028 0.000 0.883 108 G HN 0.875 nan 8.290 nan 0.000 0.570 109 P HA 0.221 nan 4.420 nan 0.000 0.268 109 P C 0.543 177.903 177.300 0.100 0.000 1.208 109 P CA 0.825 63.963 63.100 0.063 0.000 0.777 109 P CB -0.016 31.715 31.700 0.052 0.000 0.875 110 N N -2.678 116.122 118.700 0.166 0.000 2.972 110 N HA -0.188 4.551 4.740 -0.003 0.000 0.225 110 N C 0.204 175.859 175.510 0.240 0.000 0.883 110 N CA 1.134 54.388 53.050 0.341 0.000 1.010 110 N CB -1.988 36.642 38.487 0.239 0.000 1.052 110 N HN 0.533 nan 8.380 nan 0.000 0.598 111 S N 0.479 116.229 115.700 0.083 0.000 2.558 111 S HA 0.241 4.710 4.470 -0.003 0.000 0.287 111 S C 0.880 175.400 174.600 -0.134 0.000 1.321 111 S CA 0.098 58.298 58.200 0.000 0.000 1.048 111 S CB 0.724 63.919 63.200 -0.008 0.000 0.844 111 S HN 0.594 nan 8.310 nan 0.000 0.512 112 V N 3.148 122.966 119.914 -0.160 0.000 2.852 112 V HA 0.513 4.631 4.120 -0.003 0.000 0.359 112 V C -0.274 175.725 176.094 -0.160 0.000 1.244 112 V CA -0.640 61.497 62.300 -0.271 0.000 1.371 112 V CB -0.039 31.615 31.823 -0.282 0.000 1.491 112 V HN 0.486 nan 8.190 nan 0.000 0.603 113 V N 1.780 121.622 119.914 -0.119 0.000 2.472 113 V HA 0.815 4.933 4.120 -0.003 0.000 0.290 113 V C 1.458 177.506 176.094 -0.077 0.000 1.037 113 V CA 0.618 62.874 62.300 -0.073 0.000 0.908 113 V CB 0.800 32.597 31.823 -0.042 0.000 0.985 113 V HN 0.927 nan 8.190 nan 0.000 0.454 114 G N 4.276 113.042 108.800 -0.057 0.000 2.143 114 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.248 114 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.248 114 G C 0.325 175.197 174.900 -0.046 0.000 0.991 114 G CA 0.439 45.517 45.100 -0.037 0.000 0.689 114 G HN 0.631 nan 8.290 nan 0.000 0.522 115 R N -0.296 120.146 120.500 -0.097 0.000 2.730 115 R HA 0.862 5.201 4.340 -0.003 0.000 0.228 115 R C 0.163 176.422 176.300 -0.069 0.000 1.312 115 R CA -0.140 55.891 56.100 -0.116 0.000 1.093 115 R CB 0.962 31.103 30.300 -0.265 0.000 1.583 115 R HN 0.653 nan 8.270 nan 0.000 0.535 116 A N 0.706 123.498 122.820 -0.046 0.000 2.413 116 A HA 0.607 4.925 4.320 -0.003 0.000 0.307 116 A C -1.038 176.521 177.584 -0.040 0.000 1.087 116 A CA -0.734 51.285 52.037 -0.030 0.000 0.750 116 A CB 1.231 20.228 19.000 -0.006 0.000 1.296 116 A HN 0.464 nan 8.150 nan 0.000 0.423 117 L N 1.438 122.611 121.223 -0.083 0.000 2.309 117 L HA 0.643 4.981 4.340 -0.003 0.000 0.282 117 L C -0.935 175.839 176.870 -0.161 0.000 1.036 117 L CA -0.818 53.916 54.840 -0.178 0.000 0.806 117 L CB 1.844 43.764 42.059 -0.232 0.000 1.220 117 L HN 0.466 nan 8.230 nan 0.000 0.429 118 V N 3.649 123.467 119.914 -0.161 0.000 2.588 118 V HA 0.357 4.476 4.120 -0.003 0.000 0.304 118 V C -0.316 175.826 176.094 0.081 0.000 1.042 118 V CA -0.749 61.460 62.300 -0.151 0.000 0.877 118 V CB 2.377 33.889 31.823 -0.517 0.000 0.996 118 V HN 0.438 nan 8.190 nan 0.000 0.425 119 V N 4.666 124.647 119.914 0.111 0.000 2.439 119 V HA 0.549 4.668 4.120 -0.003 0.000 0.282 119 V C -0.509 175.671 176.094 0.143 0.000 1.039 119 V CA -0.062 62.413 62.300 0.291 0.000 0.913 119 V CB 1.242 33.203 31.823 0.229 0.000 0.983 119 V HN 0.973 nan 8.190 nan 0.000 0.460 120 H N 3.949 123.093 119.070 0.123 0.000 2.499 120 H HA 0.361 4.915 4.556 -0.002 0.000 0.340 120 H C 0.768 176.209 175.328 0.189 0.000 1.148 120 H CA -0.067 56.060 56.048 0.132 0.000 1.215 120 H CB 1.437 31.276 29.762 0.130 0.000 1.529 120 H HN 0.777 nan 8.280 nan 0.000 0.510 121 E N 1.711 122.037 120.200 0.209 0.000 2.001 121 E HA -0.096 4.252 4.350 -0.003 0.000 0.193 121 E C -0.169 176.465 176.600 0.058 0.000 0.994 121 E CA 0.743 57.246 56.400 0.172 0.000 0.815 121 E CB 0.084 29.841 29.700 0.095 0.000 0.770 121 E HN 0.139 nan 8.360 nan 0.000 0.453 122 L N 2.637 123.879 121.223 0.031 0.000 2.395 122 L HA 0.129 4.467 4.340 -0.003 0.000 0.269 122 L C 0.036 176.884 176.870 -0.036 0.000 1.133 122 L CA -0.245 54.572 54.840 -0.038 0.000 0.812 122 L CB 1.089 43.144 42.059 -0.007 0.000 1.125 122 L HN 0.339 nan 8.230 nan 0.000 0.452 123 E N 1.300 121.454 120.200 -0.077 0.000 2.465 123 E HA -0.034 4.314 4.350 -0.003 0.000 0.260 123 E C -0.446 176.173 176.600 0.033 0.000 0.980 123 E CA -0.410 55.971 56.400 -0.032 0.000 0.927 123 E CB 0.434 30.111 29.700 -0.039 0.000 0.934 123 E HN 0.449 nan 8.360 nan 0.000 0.459 124 D N 3.026 123.475 120.400 0.081 0.000 2.424 124 D HA -0.051 4.588 4.640 -0.003 0.000 0.244 124 D C 0.067 176.445 176.300 0.131 0.000 1.134 124 D CA -0.198 53.892 54.000 0.151 0.000 0.881 124 D CB 0.934 41.889 40.800 0.257 0.000 1.191 124 D HN 0.476 nan 8.370 nan 0.000 0.445 125 D N 2.932 123.412 120.400 0.133 0.000 2.310 125 D HA -0.096 4.543 4.640 -0.003 0.000 0.212 125 D C 1.192 177.567 176.300 0.125 0.000 0.965 125 D CA 0.190 54.255 54.000 0.109 0.000 0.879 125 D CB 0.183 41.044 40.800 0.101 0.000 0.921 125 D HN 0.303 nan 8.370 nan 0.000 0.510 126 L N -1.480 119.852 121.223 0.182 0.000 4.696 126 L HA -0.234 4.104 4.340 -0.003 0.000 0.425 126 L C 1.388 178.302 176.870 0.075 0.000 1.115 126 L CA 1.123 56.012 54.840 0.082 0.000 0.996 126 L CB -2.356 39.724 42.059 0.036 0.000 2.077 126 L HN 0.245 nan 8.230 nan 0.000 0.792 127 G N -2.040 106.875 108.800 0.191 0.000 2.159 127 G HA2 -0.362 3.596 3.960 -0.003 0.000 0.256 127 G HA3 -0.362 3.596 3.960 -0.003 0.000 0.256 127 G C 1.042 175.990 174.900 0.080 0.000 0.977 127 G CA 0.571 45.765 45.100 0.157 0.000 0.652 127 G HN 0.348 nan 8.290 nan 0.000 0.531 128 K N 0.894 121.334 120.400 0.068 0.000 2.228 128 K HA 0.180 4.498 4.320 -0.003 0.000 0.202 128 K C 1.834 178.464 176.600 0.051 0.000 1.051 128 K CA 0.781 57.095 56.287 0.045 0.000 0.960 128 K CB -0.878 31.643 32.500 0.036 0.000 0.743 128 K HN 0.678 nan 8.250 nan 0.000 0.458 129 G N 0.211 109.051 108.800 0.066 0.000 2.683 129 G HA2 0.328 4.286 3.960 -0.003 0.000 0.260 129 G HA3 0.328 4.286 3.960 -0.003 0.000 0.260 129 G C 0.225 175.169 174.900 0.074 0.000 1.238 129 G CA -0.065 45.078 45.100 0.072 0.000 0.934 129 G HN 0.284 nan 8.290 nan 0.000 0.534 130 G N -1.888 106.960 108.800 0.080 0.000 4.637 130 G HA2 0.217 4.175 3.960 -0.003 0.000 0.294 130 G HA3 0.217 4.175 3.960 -0.003 0.000 0.294 130 G C 0.653 175.596 174.900 0.072 0.000 1.215 130 G CA 0.009 45.143 45.100 0.057 0.000 0.943 130 G HN 0.683 nan 8.290 nan 0.000 0.572 131 H N 1.661 120.741 119.070 0.015 0.000 2.307 131 H HA -0.062 4.493 4.556 -0.003 0.000 0.303 131 H C 1.743 177.076 175.328 0.008 0.000 1.073 131 H CA 2.402 58.458 56.048 0.012 0.000 1.338 131 H CB 0.585 30.356 29.762 0.015 0.000 1.389 131 H HN 0.637 nan 8.280 nan 0.000 0.503 132 E N -1.652 118.535 120.200 -0.021 0.000 2.963 132 E HA -0.164 4.185 4.350 -0.003 0.000 0.157 132 E C 1.648 178.284 176.600 0.059 0.000 0.597 132 E CA 0.781 57.153 56.400 -0.046 0.000 2.671 132 E CB -1.805 27.816 29.700 -0.131 0.000 2.615 132 E HN 0.350 nan 8.360 nan 0.000 0.738 133 L N 0.056 121.399 121.223 0.200 0.000 2.375 133 L HA 0.470 4.808 4.340 -0.003 0.000 0.215 133 L C 2.140 179.058 176.870 0.080 0.000 1.108 133 L CA 0.761 55.692 54.840 0.152 0.000 0.830 133 L CB -0.063 42.100 42.059 0.172 0.000 0.959 133 L HN 0.113 nan 8.230 nan 0.000 0.457 134 S N 1.933 117.708 115.700 0.124 0.000 2.401 134 S HA -0.143 4.325 4.470 -0.003 0.000 0.236 134 S C -0.313 174.335 174.600 0.080 0.000 1.058 134 S CA 2.354 60.608 58.200 0.090 0.000 1.151 134 S CB -1.571 61.697 63.200 0.113 0.000 1.049 134 S HN 0.495 nan 8.310 nan 0.000 0.432 135 P HA -0.031 nan 4.420 nan 0.000 0.228 135 P C 0.946 178.309 177.300 0.104 0.000 1.151 135 P CA 1.439 64.584 63.100 0.075 0.000 0.770 135 P CB -0.324 31.400 31.700 0.041 0.000 0.786 136 T N -5.758 108.833 114.554 0.062 0.000 3.019 136 T HA 0.138 4.487 4.350 -0.003 0.000 0.247 136 T C 1.526 176.128 174.700 -0.165 0.000 0.992 136 T CA 0.625 62.766 62.100 0.070 0.000 1.036 136 T CB -0.342 68.515 68.868 -0.017 0.000 1.063 136 T HN -0.064 nan 8.240 nan 0.000 0.476 137 T N 0.005 114.357 114.554 -0.336 0.000 2.964 137 T HA 0.491 4.839 4.350 -0.003 0.000 0.250 137 T C 1.577 175.915 174.700 -0.604 0.000 0.982 137 T CA 0.370 62.200 62.100 -0.449 0.000 0.959 137 T CB 0.428 69.200 68.868 -0.160 0.000 1.141 137 T HN 0.682 nan 8.240 nan 0.000 0.494 138 G N 2.731 111.248 108.800 -0.473 0.000 2.157 138 G HA2 -0.309 3.649 3.960 -0.003 0.000 0.248 138 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.248 138 G C 0.408 175.298 174.900 -0.017 0.000 0.979 138 G CA 0.433 45.461 45.100 -0.121 0.000 0.650 138 G HN 0.526 nan 8.290 nan 0.000 0.529 139 N N -1.508 117.157 118.700 -0.059 0.000 2.708 139 N HA -0.188 4.550 4.740 -0.003 0.000 0.249 139 N C 1.365 176.868 175.510 -0.012 0.000 1.097 139 N CA 2.147 55.147 53.050 -0.084 0.000 0.710 139 N CB -1.212 37.147 38.487 -0.214 0.000 1.032 139 N HN 1.715 nan 8.380 nan 0.000 0.551 140 A N -0.333 122.541 122.820 0.090 0.000 2.208 140 A HA 0.395 4.713 4.320 -0.003 0.000 0.209 140 A C 1.462 179.180 177.584 0.222 0.000 1.161 140 A CA 0.590 52.728 52.037 0.168 0.000 0.782 140 A CB -0.527 18.609 19.000 0.227 0.000 0.816 140 A HN 0.869 nan 8.150 nan 0.000 0.477 141 G N 0.124 109.031 108.800 0.177 0.000 2.925 141 G HA2 0.401 4.359 3.960 -0.003 0.000 0.316 141 G HA3 0.401 4.359 3.960 -0.003 0.000 0.316 141 G C 0.650 175.607 174.900 0.095 0.000 0.265 141 G CA 0.696 45.878 45.100 0.137 0.000 1.208 141 G HN 1.732 nan 8.290 nan 0.000 0.208 142 G N 2.860 111.704 108.800 0.074 0.000 2.648 142 G HA2 0.102 4.060 3.960 -0.003 0.000 0.317 142 G HA3 0.102 4.060 3.960 -0.003 0.000 0.317 142 G C -0.251 174.623 174.900 -0.043 0.000 1.216 142 G CA -0.950 44.163 45.100 0.022 0.000 1.210 142 G HN 0.876 nan 8.290 nan 0.000 0.583 143 R N 2.671 123.109 120.500 -0.105 0.000 2.272 143 R HA 0.324 4.662 4.340 -0.003 0.000 0.334 143 R C 1.492 177.712 176.300 -0.134 0.000 1.117 143 R CA -0.463 55.498 56.100 -0.232 0.000 0.966 143 R CB 0.599 30.756 30.300 -0.237 0.000 1.049 143 R HN 0.511 nan 8.270 nan 0.000 0.477 144 L N 1.305 122.469 121.223 -0.098 0.000 2.131 144 L HA 0.123 4.461 4.340 -0.003 0.000 0.206 144 L C 0.909 177.749 176.870 -0.050 0.000 1.087 144 L CA 0.680 55.494 54.840 -0.044 0.000 0.767 144 L CB -0.086 41.973 42.059 0.001 0.000 0.917 144 L HN 0.566 nan 8.230 nan 0.000 0.441 145 A N -0.940 121.841 122.820 -0.065 0.000 2.577 145 A HA 0.577 4.896 4.320 -0.003 0.000 0.297 145 A C -0.895 176.652 177.584 -0.062 0.000 1.060 145 A CA -0.738 51.270 52.037 -0.049 0.000 0.697 145 A CB 0.882 19.871 19.000 -0.019 0.000 1.281 145 A HN 0.246 nan 8.150 nan 0.000 0.402 146 c N -0.428 118.137 118.600 -0.058 0.000 3.318 146 c HA 1.100 5.668 4.570 -0.003 0.000 0.329 146 c C 0.296 174.367 174.090 -0.031 0.000 1.449 146 c CA -0.260 56.031 56.329 -0.064 0.000 1.397 146 c CB 1.223 43.672 42.510 -0.103 0.000 1.810 146 c HN 2.515 nan 8.230 nan 0.000 0.449 147 G N -0.570 108.212 108.800 -0.029 0.000 2.519 147 G HA2 0.566 4.525 3.960 -0.003 0.000 0.292 147 G HA3 0.566 4.525 3.960 -0.003 0.000 0.292 147 G C -1.806 173.083 174.900 -0.017 0.000 1.507 147 G CA -0.404 44.687 45.100 -0.015 0.000 0.806 147 G HN 1.174 nan 8.290 nan 0.000 0.523 148 V N 0.552 120.460 119.914 -0.011 0.000 2.607 148 V HA 0.377 4.496 4.120 -0.003 0.000 0.289 148 V C 0.708 176.792 176.094 -0.018 0.000 1.053 148 V CA -0.642 61.650 62.300 -0.014 0.000 0.996 148 V CB 1.601 33.421 31.823 -0.006 0.000 0.995 148 V HN 0.602 nan 8.190 nan 0.000 0.476 149 V N 4.612 124.508 119.914 -0.031 0.000 2.446 149 V HA 0.490 4.609 4.120 -0.003 0.000 0.276 149 V C 0.906 176.985 176.094 -0.024 0.000 1.030 149 V CA 0.525 62.807 62.300 -0.030 0.000 1.033 149 V CB 0.382 32.175 31.823 -0.050 0.000 0.993 149 V HN 1.040 nan 8.190 nan 0.000 0.477 150 G N 4.075 112.867 108.800 -0.013 0.000 2.685 150 G HA2 0.699 4.657 3.960 -0.003 0.000 0.298 150 G HA3 0.699 4.657 3.960 -0.003 0.000 0.298 150 G C -0.937 173.959 174.900 -0.008 0.000 1.277 150 G CA -1.125 43.968 45.100 -0.010 0.000 0.986 150 G HN 0.588 nan 8.290 nan 0.000 0.487 151 L N 0.524 121.743 121.223 -0.006 0.000 2.331 151 L HA 0.458 4.796 4.340 -0.003 0.000 0.278 151 L C 0.629 177.499 176.870 -0.001 0.000 1.106 151 L CA -0.152 54.686 54.840 -0.003 0.000 0.824 151 L CB 1.405 43.462 42.059 -0.003 0.000 1.142 151 L HN 0.411 nan 8.230 nan 0.000 0.443 152 T N 2.981 117.535 114.554 0.000 0.000 2.893 152 T HA 0.448 4.796 4.350 -0.003 0.000 0.291 152 T C -1.797 172.905 174.700 0.002 0.000 1.028 152 T CA -1.526 60.575 62.100 0.002 0.000 0.995 152 T CB 1.788 70.658 68.868 0.003 0.000 1.051 152 T HN 0.360 nan 8.240 nan 0.000 0.470 153 P HA 0.083 nan 4.420 nan 0.000 0.216 153 P C -0.132 177.170 177.300 0.003 0.000 0.997 153 P CA 0.308 63.409 63.100 0.002 0.000 0.967 153 P CB 0.129 31.830 31.700 0.002 0.000 0.588 154 V N 0.000 119.916 119.914 0.003 0.000 2.409 154 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 154 V CA 0.000 62.302 62.300 0.004 0.000 1.235 154 V CB 0.000 31.825 31.823 0.004 0.000 1.184 154 V HN 0.000 nan 8.190 nan 0.000 0.556