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 1vsa_1_J 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 0.000 176.299 176.300 -0.001 0.000 2.045 5 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 5 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 6 L N -0.906 120.316 121.223 -0.001 0.000 3.042 6 L HA 0.543 4.883 4.340 -0.000 0.000 0.282 6 L C -0.986 175.884 176.870 -0.002 0.000 1.032 6 L CA -0.868 53.971 54.840 -0.001 0.000 1.001 6 L CB 0.515 42.573 42.059 -0.001 0.000 1.587 6 L HN 0.255 nan 8.230 nan 0.000 0.368 7 R N 0.672 121.171 120.500 -0.002 0.000 3.760 7 R HA 0.454 4.794 4.340 -0.000 0.000 0.310 7 R C -2.379 173.920 176.300 -0.002 0.000 1.414 7 R CA -1.819 54.280 56.100 -0.002 0.000 1.410 7 R CB -0.402 29.897 30.300 -0.002 0.000 1.459 7 R HN 0.232 nan 8.270 nan 0.000 0.663 8 P HA 0.070 nan 4.420 nan 0.000 0.235 8 P C -0.916 176.383 177.300 -0.002 0.000 1.720 8 P CA -0.019 63.080 63.100 -0.002 0.000 1.003 8 P CB -0.170 31.529 31.700 -0.002 0.000 1.968 9 N N 0.986 119.685 118.700 -0.002 0.000 2.705 9 N HA -0.124 4.616 4.740 -0.000 0.000 0.255 9 N C -1.862 173.647 175.510 -0.003 0.000 1.008 9 N CA 0.100 53.149 53.050 -0.003 0.000 0.742 9 N CB -0.525 37.960 38.487 -0.003 0.000 0.906 9 N HN 0.221 nan 8.380 nan 0.000 0.541 10 P HA 0.114 nan 4.420 nan 0.000 0.259 10 P C 1.237 178.535 177.300 -0.002 0.000 1.635 10 P CA 0.326 63.425 63.100 -0.002 0.000 1.199 10 P CB -0.079 31.620 31.700 -0.002 0.000 1.850 11 G N 2.797 111.595 108.800 -0.003 0.000 2.798 11 G HA2 0.204 4.164 3.960 -0.000 0.000 0.202 11 G HA3 0.204 4.164 3.960 -0.000 0.000 0.202 11 G C 0.337 175.235 174.900 -0.003 0.000 1.432 11 G CA 0.920 46.018 45.100 -0.003 0.000 0.861 11 G HN 0.661 nan 8.290 nan 0.000 0.598 12 A N -1.160 121.658 122.820 -0.003 0.000 2.733 12 A HA 0.597 4.917 4.320 -0.000 0.000 0.299 12 A C -0.213 177.370 177.584 -0.002 0.000 1.252 12 A CA 0.195 52.231 52.037 -0.002 0.000 0.677 12 A CB 0.147 19.146 19.000 -0.002 0.000 1.361 12 A HN 0.769 nan 8.150 nan 0.000 0.528 13 N N -0.975 117.724 118.700 -0.002 0.000 2.598 13 N HA 0.416 5.156 4.740 -0.000 0.000 0.309 13 N C -0.045 175.464 175.510 -0.002 0.000 1.645 13 N CA -0.086 52.962 53.050 -0.002 0.000 0.936 13 N CB 0.422 38.908 38.487 -0.002 0.000 1.323 13 N HN 0.660 nan 8.380 nan 0.000 0.497 14 K N -0.323 120.076 120.400 -0.002 0.000 8.205 14 K HA -0.163 4.157 4.320 -0.000 0.000 0.216 14 K C -0.876 175.723 176.600 -0.002 0.000 1.558 14 K CA 0.422 56.708 56.287 -0.002 0.000 0.993 14 K CB -0.825 31.674 32.500 -0.001 0.000 0.397 14 K HN 0.233 nan 8.250 nan 0.000 0.493 15 R N 1.903 122.403 120.500 -0.001 0.000 2.346 15 R HA 0.501 4.841 4.340 -0.000 0.000 0.311 15 R C 0.676 176.975 176.300 -0.001 0.000 0.983 15 R CA -0.503 55.596 56.100 -0.001 0.000 0.880 15 R CB 2.009 32.309 30.300 -0.001 0.000 1.100 15 R HN 0.469 nan 8.270 nan 0.000 0.453 16 R N 1.393 121.892 120.500 -0.001 0.000 5.688 16 R HA 0.083 4.423 4.340 -0.000 0.000 0.079 16 R C -0.973 175.327 176.300 -0.001 0.000 0.720 16 R CA -0.287 55.812 56.100 -0.001 0.000 0.966 16 R CB 0.585 30.884 30.300 -0.001 0.000 1.103 16 R HN 0.576 nan 8.270 nan 0.000 0.388 17 K N 1.763 122.162 120.400 -0.001 0.000 6.568 17 K HA -0.070 4.250 4.320 -0.000 0.000 0.743 17 K C 0.217 176.816 176.600 -0.000 0.000 1.943 17 K CA 0.461 56.748 56.287 -0.001 0.000 1.677 17 K CB -0.153 32.347 32.500 -0.000 0.000 1.940 17 K HN 0.388 nan 8.250 nan 0.000 0.318 18 R N 1.087 121.587 120.500 -0.001 0.000 2.328 18 R HA -0.049 4.291 4.340 -0.000 0.000 0.207 18 R C 0.507 176.808 176.300 0.001 0.000 1.056 18 R CA 0.669 56.769 56.100 0.000 0.000 1.016 18 R CB -0.172 30.128 30.300 -0.000 0.000 0.872 18 R HN 0.505 nan 8.270 nan 0.000 0.471 19 V N 1.827 121.742 119.914 0.002 0.000 5.561 19 V HA -0.275 3.845 4.120 -0.000 0.000 0.129 19 V C 1.566 177.663 176.094 0.006 0.000 0.738 19 V CA 1.127 63.430 62.300 0.004 0.000 0.530 19 V CB -2.047 29.779 31.823 0.005 0.000 0.142 19 V HN 0.439 nan 8.190 nan 0.000 0.323 20 G N 2.466 111.270 108.800 0.006 0.000 2.466 20 G HA2 0.356 4.316 3.960 -0.000 0.000 0.279 20 G HA3 0.356 4.316 3.960 -0.000 0.000 0.279 20 G C 0.588 175.495 174.900 0.012 0.000 1.410 20 G CA -0.100 45.004 45.100 0.007 0.000 1.065 20 G HN 0.478 nan 8.290 nan 0.000 0.547 21 R N -1.725 118.783 120.500 0.013 0.000 2.792 21 R HA 0.717 5.057 4.340 -0.000 0.000 0.100 21 R C 0.252 176.567 176.300 0.024 0.000 0.904 21 R CA 0.280 56.391 56.100 0.018 0.000 0.707 21 R CB 0.041 30.348 30.300 0.012 0.000 0.663 21 R HN 1.231 nan 8.270 nan 0.000 0.354 22 G N 0.455 109.267 108.800 0.020 0.000 2.339 22 G HA2 0.307 4.267 3.960 -0.000 0.000 0.302 22 G HA3 0.307 4.267 3.960 -0.000 0.000 0.302 22 G C -2.375 172.534 174.900 0.014 0.000 1.425 22 G CA -0.739 44.374 45.100 0.022 0.000 0.899 22 G HN 0.268 nan 8.290 nan 0.000 0.619 23 P HA 0.477 nan 4.420 nan 0.000 0.215 23 P C 0.915 178.213 177.300 -0.002 0.000 1.173 23 P CA 0.970 64.073 63.100 0.004 0.000 0.663 23 P CB -0.248 31.456 31.700 0.006 0.000 0.720 24 G N -1.791 107.007 108.800 -0.003 0.000 2.537 24 G HA2 0.583 4.543 3.960 -0.000 0.000 0.308 24 G HA3 0.583 4.543 3.960 -0.000 0.000 0.308 24 G C -1.239 173.656 174.900 -0.009 0.000 1.237 24 G CA -0.286 44.804 45.100 -0.017 0.000 0.968 24 G HN 0.428 nan 8.290 nan 0.000 0.481 25 S N -2.058 113.619 115.700 -0.037 0.000 2.595 25 S HA 0.563 5.033 4.470 -0.000 0.000 0.270 25 S C 0.480 175.031 174.600 -0.083 0.000 1.145 25 S CA 0.321 58.508 58.200 -0.022 0.000 0.825 25 S CB 1.083 64.318 63.200 0.059 0.000 1.107 25 S HN 1.376 nan 8.310 nan 0.000 0.461 26 G N 0.793 109.571 108.800 -0.036 0.000 3.159 26 G HA2 0.250 4.210 3.960 -0.000 0.000 0.232 26 G HA3 0.250 4.210 3.960 -0.000 0.000 0.232 26 G C 0.335 175.214 174.900 -0.035 0.000 1.116 26 G CA 0.389 45.462 45.100 -0.046 0.000 0.767 26 G HN 0.916 nan 8.290 nan 0.000 0.547 27 H N -0.667 118.403 119.070 -0.001 0.000 2.174 27 H HA 0.572 5.128 4.556 -0.000 0.000 0.336 27 H C 1.681 177.009 175.328 -0.001 0.000 1.810 27 H CA -0.116 55.932 56.048 -0.001 0.000 1.416 27 H CB -0.436 29.325 29.762 -0.001 0.000 1.688 27 H HN 0.123 nan 8.280 nan 0.000 0.576 28 G N -0.206 108.811 108.800 0.362 0.000 3.475 28 G HA2 -0.479 3.481 3.960 -0.000 0.000 0.670 28 G HA3 -0.479 3.481 3.960 -0.000 0.000 0.670 28 G C 1.068 175.944 174.900 -0.039 0.000 0.911 28 G CA 1.459 46.681 45.100 0.203 0.000 0.746 28 G HN 0.881 nan 8.290 nan 0.000 1.236 29 K N 0.231 120.596 120.400 -0.059 0.000 2.404 29 K HA 0.143 4.463 4.320 -0.000 0.000 0.194 29 K C 0.664 177.173 176.600 -0.152 0.000 1.023 29 K CA 0.441 56.681 56.287 -0.078 0.000 1.094 29 K CB -0.226 32.260 32.500 -0.023 0.000 0.841 29 K HN 0.427 nan 8.250 nan 0.000 0.523 30 T N 2.049 116.402 114.554 -0.337 0.000 2.939 30 T HA 0.089 4.439 4.350 -0.000 0.000 0.312 30 T C -0.241 174.349 174.700 -0.184 0.000 1.064 30 T CA 0.949 62.855 62.100 -0.323 0.000 1.136 30 T CB 0.472 68.984 68.868 -0.593 0.000 1.035 30 T HN 0.471 nan 8.240 nan 0.000 0.538 31 A N 1.974 124.725 122.820 -0.115 0.000 1.997 31 A HA 0.319 4.639 4.320 -0.000 0.000 0.385 31 A C 0.642 178.190 177.584 -0.059 0.000 0.995 31 A CA -0.064 51.928 52.037 -0.076 0.000 0.566 31 A CB -1.823 17.134 19.000 -0.072 0.000 2.157 31 A HN 2.049 nan 8.150 nan 0.000 0.333 32 T N -1.100 113.423 114.554 -0.052 0.000 2.617 32 T HA 0.679 5.029 4.350 -0.000 0.000 0.258 32 T C 0.293 174.956 174.700 -0.062 0.000 2.080 32 T CA -0.021 62.051 62.100 -0.046 0.000 0.956 32 T CB 0.582 69.427 68.868 -0.038 0.000 2.249 32 T HN 1.377 nan 8.240 nan 0.000 0.417 33 R N -0.473 119.983 120.500 -0.074 0.000 3.730 33 R HA 0.533 4.873 4.340 -0.000 0.000 0.089 33 R C 0.266 176.504 176.300 -0.103 0.000 0.744 33 R CA 0.286 56.314 56.100 -0.119 0.000 1.870 33 R CB 0.338 30.504 30.300 -0.224 0.000 1.596 33 R HN 1.854 nan 8.270 nan 0.000 0.447 34 G N 2.147 110.903 108.800 -0.074 0.000 3.251 34 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.680 34 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.680 34 G C -0.416 174.535 174.900 0.085 0.000 1.129 34 G CA 0.387 45.490 45.100 0.006 0.000 0.994 34 G HN 0.824 nan 8.290 nan 0.000 0.450 35 H N -0.152 118.919 119.070 0.002 0.000 5.153 35 H HA 0.409 4.965 4.556 -0.000 0.000 0.162 35 H C 0.032 175.361 175.328 0.001 0.000 1.338 35 H CA 0.064 56.113 56.048 0.003 0.000 0.500 35 H CB -0.120 29.645 29.762 0.004 0.000 1.667 35 H HN 1.183 nan 8.280 nan 0.000 0.306 36 K N -0.469 119.608 120.400 -0.539 0.000 6.222 36 K HA 0.114 4.434 4.320 -0.000 0.000 0.588 36 K C 0.647 177.092 176.600 -0.260 0.000 2.571 36 K CA 1.596 57.645 56.287 -0.395 0.000 2.013 36 K CB -1.388 31.085 32.500 -0.045 0.000 2.494 36 K HN 1.646 nan 8.250 nan 0.000 0.241 37 G N 0.941 109.624 108.800 -0.195 0.000 2.337 37 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.290 37 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.290 37 G C -0.338 174.484 174.900 -0.129 0.000 1.003 37 G CA 1.148 46.174 45.100 -0.122 0.000 0.825 37 G HN 0.452 nan 8.290 nan 0.000 0.509 38 Q N -0.974 118.701 119.800 -0.209 0.000 3.966 38 Q HA 0.122 4.462 4.340 -0.000 0.000 0.198 38 Q C -0.454 175.445 176.000 -0.169 0.000 0.872 38 Q CA -0.841 54.871 55.803 -0.151 0.000 0.767 38 Q CB 0.862 29.542 28.738 -0.097 0.000 1.516 38 Q HN 0.123 nan 8.270 nan 0.000 0.434 39 K N 0.899 121.226 120.400 -0.121 0.000 2.447 39 K HA 0.163 4.483 4.320 -0.000 0.000 0.281 39 K C 0.686 177.274 176.600 -0.021 0.000 1.031 39 K CA 0.269 56.513 56.287 -0.071 0.000 1.019 39 K CB 1.243 33.711 32.500 -0.053 0.000 0.918 39 K HN 0.443 nan 8.250 nan 0.000 0.476 40 S N 2.187 117.902 115.700 0.024 0.000 2.342 40 S HA -0.005 4.465 4.470 -0.000 0.000 0.229 40 S C -0.268 174.354 174.600 0.037 0.000 0.900 40 S CA -0.316 57.898 58.200 0.022 0.000 1.610 40 S CB 0.110 63.330 63.200 0.033 0.000 1.250 40 S HN 0.512 nan 8.310 nan 0.000 0.610 41 R N 2.636 123.181 120.500 0.076 0.000 2.309 41 R HA 0.666 5.006 4.340 -0.000 0.000 0.331 41 R C -0.269 176.047 176.300 0.026 0.000 1.116 41 R CA 0.478 56.611 56.100 0.054 0.000 0.970 41 R CB 0.245 30.587 30.300 0.070 0.000 1.024 41 R HN 0.172 nan 8.270 nan 0.000 0.472 42 S N 1.670 117.375 115.700 0.008 0.000 2.715 42 S HA 0.552 5.022 4.470 -0.000 0.000 0.307 42 S C 1.232 175.832 174.600 0.000 0.000 1.119 42 S CA -0.362 57.837 58.200 -0.002 0.000 0.937 42 S CB 1.225 64.414 63.200 -0.019 0.000 1.150 42 S HN 0.691 nan 8.310 nan 0.000 0.521 43 G N 0.677 109.476 108.800 -0.002 0.000 2.469 43 G HA2 0.003 3.963 3.960 -0.000 0.000 0.219 43 G HA3 0.003 3.963 3.960 -0.000 0.000 0.219 43 G C 0.826 175.727 174.900 0.003 0.000 1.150 43 G CA 0.824 45.924 45.100 0.000 0.000 0.763 43 G HN 0.996 nan 8.290 nan 0.000 0.561 44 G N -0.254 108.545 108.800 -0.002 0.000 4.486 44 G HA2 0.420 4.380 3.960 -0.000 0.000 0.306 44 G HA3 0.420 4.380 3.960 -0.000 0.000 0.306 44 G C 0.230 175.129 174.900 -0.002 0.000 1.331 44 G CA -0.688 44.413 45.100 0.003 0.000 1.113 44 G HN 0.383 nan 8.290 nan 0.000 0.594 45 L N 1.042 122.267 121.223 0.004 0.000 2.877 45 L HA -0.175 4.165 4.340 -0.000 0.000 0.287 45 L C 1.545 178.422 176.870 0.013 0.000 1.112 45 L CA 0.688 55.531 54.840 0.005 0.000 0.986 45 L CB 0.014 42.087 42.059 0.024 0.000 1.384 45 L HN 0.533 nan 8.230 nan 0.000 0.460 46 K N 2.464 122.818 120.400 -0.077 0.000 6.552 46 K HA -0.373 3.947 4.320 -0.000 0.000 0.431 46 K C 0.638 177.297 176.600 0.099 0.000 0.629 46 K CA 2.471 58.621 56.287 -0.229 0.000 1.394 46 K CB -0.475 31.968 32.500 -0.094 0.000 0.877 46 K HN 0.899 nan 8.250 nan 0.000 0.885 47 D N -3.586 117.058 120.400 0.407 0.000 1.089 47 D HA 0.021 4.661 4.640 -0.000 0.000 0.802 47 D C -2.475 173.950 176.300 0.209 0.000 0.714 47 D CA 0.476 54.698 54.000 0.371 0.000 0.979 47 D CB -0.353 40.766 40.800 0.531 0.000 2.669 47 D HN 0.334 nan 8.370 nan 0.000 0.289 48 P HA 0.432 nan 4.420 nan 0.000 0.294 48 P C -1.025 176.117 177.300 -0.264 0.000 1.413 48 P CA -0.275 63.020 63.100 0.325 0.000 0.982 48 P CB 0.643 32.542 31.700 0.331 0.000 1.035 49 R N 3.646 123.494 120.500 -1.087 0.000 2.296 49 R HA 0.320 4.660 4.340 -0.000 0.000 0.327 49 R C 0.803 176.555 176.300 -0.913 0.000 1.137 49 R CA -0.724 54.849 56.100 -0.877 0.000 1.020 49 R CB 0.947 30.842 30.300 -0.676 0.000 1.110 49 R HN 0.391 nan 8.270 nan 0.000 0.499 50 R N 1.857 122.113 120.500 -0.406 0.000 1.258 50 R HA -0.322 4.018 4.340 -0.000 0.000 0.031 50 R C -0.226 176.041 176.300 -0.055 0.000 0.958 50 R CA 2.330 58.317 56.100 -0.190 0.000 1.916 50 R CB -1.792 28.420 30.300 -0.146 0.000 0.240 50 R HN 0.611 nan 8.270 nan 0.000 0.707 51 F N 0.485 120.438 119.950 0.005 0.000 1.377 51 F HA -0.362 4.165 4.527 -0.000 0.000 0.066 51 F C 2.063 177.866 175.800 0.005 0.000 0.132 51 F CA 2.249 60.252 58.000 0.005 0.000 0.284 51 F CB -1.233 37.771 39.000 0.007 0.000 0.714 51 F HN 0.696 nan 8.300 nan 0.000 0.665 52 E N -1.176 119.170 120.200 0.242 0.000 3.073 52 E HA -0.319 4.031 4.350 -0.000 0.000 0.365 52 E C 1.524 178.172 176.600 0.080 0.000 1.400 52 E CA 2.411 58.881 56.400 0.116 0.000 1.267 52 E CB -1.634 28.127 29.700 0.102 0.000 1.638 52 E HN 2.085 nan 8.360 nan 0.000 0.500 53 G N 0.612 109.451 108.800 0.064 0.000 4.825 53 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.224 53 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.224 53 G C 1.418 176.336 174.900 0.031 0.000 1.356 53 G CA 2.573 47.699 45.100 0.044 0.000 0.966 53 G HN 1.780 nan 8.290 nan 0.000 0.690 54 G N 0.535 109.352 108.800 0.028 0.000 2.309 54 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.286 54 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.286 54 G C 0.612 175.521 174.900 0.014 0.000 1.002 54 G CA 2.057 47.168 45.100 0.017 0.000 0.786 54 G HN 2.192 nan 8.290 nan 0.000 0.511 55 R N -2.668 117.842 120.500 0.017 0.000 2.410 55 R HA 0.364 4.704 4.340 -0.000 0.000 0.288 55 R C 1.116 177.425 176.300 0.014 0.000 1.023 55 R CA 0.732 56.840 56.100 0.013 0.000 1.161 55 R CB -0.996 29.311 30.300 0.011 0.000 1.390 55 R HN 1.193 nan 8.270 nan 0.000 0.703 56 S N -1.389 114.321 115.700 0.017 0.000 3.123 56 S HA -0.347 4.123 4.470 -0.000 0.000 0.330 56 S C 0.868 175.479 174.600 0.018 0.000 1.248 56 S CA 1.762 59.973 58.200 0.018 0.000 1.000 56 S CB -2.167 61.041 63.200 0.013 0.000 1.049 56 S HN 0.943 nan 8.310 nan 0.000 0.658 57 T N 0.398 114.963 114.554 0.019 0.000 3.996 57 T HA -0.258 4.092 4.350 -0.000 0.000 0.348 57 T C 0.565 175.272 174.700 0.011 0.000 0.757 57 T CA 2.016 64.126 62.100 0.017 0.000 1.898 57 T CB -2.476 66.404 68.868 0.020 0.000 1.861 57 T HN 2.107 nan 8.240 nan 0.000 0.821 58 T N -1.398 113.162 114.554 0.010 0.000 4.194 58 T HA -0.218 4.132 4.350 -0.000 0.000 0.339 58 T C 0.268 174.971 174.700 0.006 0.000 0.757 58 T CA 0.860 62.964 62.100 0.007 0.000 1.931 58 T CB -1.610 67.261 68.868 0.005 0.000 1.886 58 T HN 0.603 nan 8.240 nan 0.000 0.878 59 L N -0.320 120.907 121.223 0.008 0.000 2.912 59 L HA 0.496 4.836 4.340 -0.000 0.000 0.240 59 L C 1.462 178.336 176.870 0.006 0.000 1.262 59 L CA 0.220 55.064 54.840 0.007 0.000 1.058 59 L CB -0.076 41.989 42.059 0.009 0.000 1.383 59 L HN 0.254 nan 8.230 nan 0.000 0.512 60 M N -0.964 118.640 119.600 0.005 0.000 2.659 60 M HA 0.063 4.543 4.480 -0.000 0.000 0.243 60 M C 1.356 177.658 176.300 0.003 0.000 1.111 60 M CA 0.342 55.645 55.300 0.004 0.000 1.070 60 M CB -0.730 31.872 32.600 0.004 0.000 1.525 60 M HN 0.235 nan 8.290 nan 0.000 0.517 61 R N 1.975 122.476 120.500 0.003 0.000 1.389 61 R HA 0.481 4.821 4.340 -0.000 0.000 0.059 61 R C 0.125 176.426 176.300 0.001 0.000 0.439 61 R CA 0.155 56.256 56.100 0.002 0.000 2.089 61 R CB -1.024 29.277 30.300 0.001 0.000 0.466 61 R HN 0.283 nan 8.270 nan 0.000 0.773 62 L N -4.832 116.392 121.223 0.001 0.000 3.345 62 L HA 0.409 4.749 4.340 -0.000 0.000 0.222 62 L C -3.118 173.751 176.870 -0.001 0.000 1.005 62 L CA -1.591 53.249 54.840 0.000 0.000 1.059 62 L CB -0.536 41.523 42.059 0.000 0.000 1.481 62 L HN 0.830 nan 8.230 nan 0.000 0.413 63 P HA 0.523 nan 4.420 nan 0.000 0.290 63 P C -0.468 176.830 177.300 -0.002 0.000 1.276 63 P CA -0.341 62.758 63.100 -0.002 0.000 0.808 63 P CB 2.809 34.508 31.700 -0.002 0.000 0.966 64 K N 1.942 122.340 120.400 -0.003 0.000 2.424 64 K HA 0.087 4.407 4.320 -0.000 0.000 0.200 64 K C 0.711 177.308 176.600 -0.004 0.000 1.279 64 K CA 0.001 56.286 56.287 -0.003 0.000 0.918 64 K CB 0.435 32.933 32.500 -0.003 0.000 1.287 64 K HN 0.373 nan 8.250 nan 0.000 0.502 65 R N 1.644 122.141 120.500 -0.005 0.000 2.816 65 R HA -0.016 4.324 4.340 -0.000 0.000 0.344 65 R C -0.380 175.916 176.300 -0.006 0.000 1.065 65 R CA 0.378 56.475 56.100 -0.006 0.000 0.995 65 R CB -0.570 29.726 30.300 -0.007 0.000 0.984 65 R HN 0.195 nan 8.270 nan 0.000 0.435 66 G N 3.971 112.767 108.800 -0.005 0.000 2.415 66 G HA2 0.457 4.417 3.960 -0.000 0.000 0.317 66 G HA3 0.457 4.417 3.960 -0.000 0.000 0.317 66 G C 0.301 175.197 174.900 -0.006 0.000 1.152 66 G CA -0.598 44.499 45.100 -0.005 0.000 0.956 66 G HN 0.772 nan 8.290 nan 0.000 0.458 67 M N 0.415 120.012 119.600 -0.006 0.000 3.592 67 M HA 0.243 4.723 4.480 -0.000 0.000 0.539 67 M C -0.361 175.935 176.300 -0.006 0.000 1.597 67 M CA -0.404 54.892 55.300 -0.006 0.000 0.862 67 M CB 0.086 32.681 32.600 -0.009 0.000 2.096 67 M HN 0.457 nan 8.290 nan 0.000 0.727 68 Q N 0.195 119.992 119.800 -0.005 0.000 2.893 68 Q HA 0.874 5.214 4.340 -0.000 0.000 0.331 68 Q C 0.592 176.590 176.000 -0.004 0.000 0.893 68 Q CA -0.198 55.602 55.803 -0.005 0.000 0.783 68 Q CB 0.328 29.062 28.738 -0.006 0.000 1.440 68 Q HN 0.834 nan 8.270 nan 0.000 0.508 69 G N -0.321 108.477 108.800 -0.003 0.000 2.143 69 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.249 69 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.249 69 G C 0.615 175.514 174.900 -0.002 0.000 0.981 69 G CA 0.876 45.974 45.100 -0.002 0.000 0.665 69 G HN 0.758 nan 8.290 nan 0.000 0.528 70 Q N -0.094 119.705 119.800 -0.002 0.000 1.856 70 Q HA 0.380 4.720 4.340 -0.000 0.000 0.228 70 Q C 1.932 177.932 176.000 -0.002 0.000 0.987 70 Q CA 4.028 59.830 55.803 -0.002 0.000 0.873 70 Q CB -0.261 28.476 28.738 -0.002 0.000 0.928 70 Q HN 1.539 nan 8.270 nan 0.000 0.425 71 V N -2.924 116.989 119.914 -0.002 0.000 6.787 71 V HA 0.086 4.206 4.120 -0.000 0.000 0.054 71 V C -1.618 174.475 176.094 -0.002 0.000 0.792 71 V CA 0.257 62.556 62.300 -0.001 0.000 0.833 71 V CB -0.819 31.004 31.823 -0.001 0.000 1.538 71 V HN 0.426 nan 8.190 nan 0.000 0.665 72 P HA 0.147 nan 4.420 nan 0.000 0.208 72 P C 0.543 177.841 177.300 -0.003 0.000 1.180 72 P CA 2.036 65.135 63.100 -0.002 0.000 0.935 72 P CB -0.574 31.125 31.700 -0.002 0.000 0.785 73 G N -1.836 106.962 108.800 -0.003 0.000 2.705 73 G HA2 0.482 4.442 3.960 -0.000 0.000 0.299 73 G HA3 0.482 4.442 3.960 -0.000 0.000 0.299 73 G C -0.490 174.408 174.900 -0.004 0.000 1.315 73 G CA -0.479 44.619 45.100 -0.004 0.000 1.045 73 G HN 0.179 nan 8.290 nan 0.000 0.517 74 E N -1.075 119.122 120.200 -0.005 0.000 2.762 74 E HA 0.537 4.887 4.350 -0.000 0.000 0.193 74 E C -0.600 175.997 176.600 -0.005 0.000 0.700 74 E CA -0.973 55.424 56.400 -0.005 0.000 1.196 74 E CB 0.710 30.408 29.700 -0.004 0.000 1.804 74 E HN 0.349 nan 8.360 nan 0.000 0.381 75 I N 0.722 121.289 120.570 -0.004 0.000 2.315 75 I HA 0.229 4.399 4.170 -0.000 0.000 0.291 75 I C -0.740 175.375 176.117 -0.004 0.000 1.006 75 I CA -0.611 60.687 61.300 -0.004 0.000 1.265 75 I CB 0.499 38.497 38.000 -0.002 0.000 1.387 75 I HN 0.274 nan 8.210 nan 0.000 0.475 76 K N 8.199 128.594 120.400 -0.008 0.000 2.281 76 K HA 0.527 4.847 4.320 -0.000 0.000 0.272 76 K C -1.047 175.541 176.600 -0.020 0.000 1.048 76 K CA -0.534 55.742 56.287 -0.017 0.000 0.898 76 K CB 0.633 33.118 32.500 -0.025 0.000 1.128 76 K HN 0.610 nan 8.250 nan 0.000 0.460 77 R N 4.219 124.708 120.500 -0.018 0.000 2.515 77 R HA 0.280 4.620 4.340 -0.000 0.000 0.278 77 R C -2.430 173.846 176.300 -0.040 0.000 1.107 77 R CA -1.698 54.392 56.100 -0.016 0.000 0.945 77 R CB 1.583 31.913 30.300 0.050 0.000 1.219 77 R HN 0.656 nan 8.270 nan 0.000 0.434 78 P HA -0.059 nan 4.420 nan 0.000 0.269 78 P C -0.337 176.984 177.300 0.034 0.000 1.205 78 P CA -0.187 62.761 63.100 -0.253 0.000 0.780 78 P CB 0.701 31.868 31.700 -0.888 0.000 0.858 79 R N 0.673 121.242 120.500 0.114 0.000 2.740 79 R HA -0.038 4.302 4.340 -0.000 0.000 0.263 79 R C -0.699 175.703 176.300 0.171 0.000 0.997 79 R CA 0.598 56.793 56.100 0.158 0.000 1.108 79 R CB -0.142 30.246 30.300 0.147 0.000 0.969 79 R HN 0.466 nan 8.270 nan 0.000 0.431 80 Y N 2.346 122.696 120.300 0.082 0.000 2.555 80 Y HA 0.263 4.813 4.550 -0.000 0.000 0.326 80 Y C -1.032 174.902 175.900 0.057 0.000 0.984 80 Y CA -0.452 57.691 58.100 0.072 0.000 1.298 80 Y CB 1.356 39.847 38.460 0.051 0.000 1.094 80 Y HN 0.538 nan 8.280 nan 0.000 0.500 81 Q N 2.626 122.493 119.800 0.113 0.000 2.320 81 Q HA 0.533 4.873 4.340 -0.000 0.000 0.268 81 Q C 0.209 176.252 176.000 0.072 0.000 1.023 81 Q CA -0.249 55.615 55.803 0.103 0.000 0.744 81 Q CB 1.897 30.672 28.738 0.062 0.000 1.246 81 Q HN 0.829 nan 8.270 nan 0.000 0.462 82 G N 0.980 109.842 108.800 0.103 0.000 3.086 82 G HA2 0.681 4.641 3.960 -0.000 0.000 0.159 82 G HA3 0.681 4.641 3.960 -0.000 0.000 0.159 82 G C -0.541 174.391 174.900 0.053 0.000 1.654 82 G CA 0.396 45.546 45.100 0.083 0.000 1.078 82 G HN 0.667 nan 8.290 nan 0.000 0.558 83 V N -1.547 118.397 119.914 0.050 0.000 3.185 83 V HA 0.476 4.596 4.120 -0.000 0.000 0.279 83 V C -2.114 173.999 176.094 0.032 0.000 1.966 83 V CA 0.041 62.362 62.300 0.035 0.000 0.940 83 V CB 1.315 33.152 31.823 0.023 0.000 1.235 83 V HN 1.255 nan 8.190 nan 0.000 0.452 84 N N -0.352 118.362 118.700 0.023 0.000 2.636 84 N HA 0.520 5.260 4.740 -0.000 0.000 0.261 84 N C 0.196 175.714 175.510 0.013 0.000 1.195 84 N CA -0.184 52.878 53.050 0.020 0.000 0.902 84 N CB 1.381 39.879 38.487 0.020 0.000 1.627 84 N HN 0.800 nan 8.380 nan 0.000 0.491 85 L N 0.484 121.713 121.223 0.009 0.000 2.068 85 L HA 0.240 4.580 4.340 -0.000 0.000 0.204 85 L C 0.882 177.756 176.870 0.007 0.000 1.076 85 L CA 1.144 55.986 54.840 0.003 0.000 0.753 85 L CB -1.231 40.827 42.059 -0.003 0.000 0.910 85 L HN 0.557 nan 8.230 nan 0.000 0.439 86 K N 1.330 121.735 120.400 0.009 0.000 2.809 86 K HA -0.085 4.235 4.320 -0.000 0.000 0.224 86 K C 0.431 177.039 176.600 0.014 0.000 0.946 86 K CA 0.397 56.690 56.287 0.010 0.000 1.059 86 K CB -0.109 32.396 32.500 0.010 0.000 0.877 86 K HN 0.502 nan 8.250 nan 0.000 0.478 87 D N -0.295 120.115 120.400 0.017 0.000 2.525 87 D HA 0.016 4.656 4.640 -0.000 0.000 0.248 87 D C 0.767 177.086 176.300 0.031 0.000 1.000 87 D CA 0.445 54.458 54.000 0.022 0.000 0.923 87 D CB 0.473 41.286 40.800 0.022 0.000 1.101 87 D HN 0.059 nan 8.370 nan 0.000 0.493 88 L N 0.134 121.379 121.223 0.037 0.000 3.443 88 L HA 0.377 4.716 4.340 -0.000 0.000 0.339 88 L C 1.052 177.952 176.870 0.051 0.000 1.326 88 L CA 0.049 54.926 54.840 0.062 0.000 0.920 88 L CB 0.407 42.526 42.059 0.100 0.000 1.364 88 L HN -0.132 nan 8.230 nan 0.000 0.612 89 A N -0.333 122.500 122.820 0.021 0.000 2.255 89 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 89 A C 2.248 179.837 177.584 0.009 0.000 1.175 89 A CA 1.731 53.767 52.037 -0.001 0.000 0.682 89 A CB -0.604 18.394 19.000 -0.004 0.000 0.784 89 A HN 0.619 nan 8.150 nan 0.000 0.482 90 R N -0.595 119.933 120.500 0.047 0.000 2.221 90 R HA -0.134 4.206 4.340 -0.000 0.000 0.215 90 R C 0.961 177.325 176.300 0.107 0.000 1.092 90 R CA 1.699 57.845 56.100 0.077 0.000 0.858 90 R CB -0.626 29.735 30.300 0.102 0.000 0.791 90 R HN 0.512 nan 8.270 nan 0.000 0.442 91 F N 0.111 120.054 119.950 -0.011 0.000 2.378 91 F HA 0.303 4.830 4.527 -0.000 0.000 0.325 91 F C 0.680 176.470 175.800 -0.016 0.000 1.097 91 F CA -0.344 57.648 58.000 -0.013 0.000 1.079 91 F CB 1.640 40.633 39.000 -0.011 0.000 1.240 91 F HN 0.463 nan 8.300 nan 0.000 0.519 92 E N 1.502 120.921 120.200 -1.302 0.000 3.777 92 E HA 0.223 4.573 4.350 -0.000 0.000 0.247 92 E C 1.644 177.493 176.600 -1.252 0.000 1.256 92 E CA 0.671 56.346 56.400 -1.208 0.000 1.786 92 E CB 0.111 29.521 29.700 -0.483 0.000 1.722 92 E HN 0.965 nan 8.360 nan 0.000 0.810 93 G N 1.228 109.663 108.800 -0.608 0.000 3.015 93 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.232 93 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.232 93 G C 0.468 175.250 174.900 -0.197 0.000 1.148 93 G CA 1.720 46.673 45.100 -0.245 0.000 0.851 93 G HN 0.444 nan 8.290 nan 0.000 0.555 94 E N -1.068 118.958 120.200 -0.290 0.000 2.716 94 E HA 0.369 4.719 4.350 -0.000 0.000 0.379 94 E C -0.104 176.386 176.600 -0.183 0.000 0.969 94 E CA 0.069 56.369 56.400 -0.166 0.000 0.735 94 E CB 0.408 30.073 29.700 -0.059 0.000 1.498 94 E HN 1.039 nan 8.360 nan 0.000 0.395 95 V N 2.626 122.416 119.914 -0.208 0.000 2.377 95 V HA 0.572 4.692 4.120 -0.000 0.000 0.254 95 V C 0.136 176.182 176.094 -0.079 0.000 1.060 95 V CA 0.573 62.781 62.300 -0.154 0.000 1.068 95 V CB -0.445 31.285 31.823 -0.154 0.000 1.113 95 V HN 0.682 nan 8.190 nan 0.000 0.484 96 T N 3.293 117.832 114.554 -0.026 0.000 2.971 96 T HA 0.631 4.981 4.350 -0.000 0.000 0.304 96 T C -2.774 171.926 174.700 0.001 0.000 1.038 96 T CA -1.965 60.121 62.100 -0.023 0.000 1.007 96 T CB 2.434 71.293 68.868 -0.013 0.000 1.055 96 T HN 0.370 nan 8.240 nan 0.000 0.451 97 P HA 0.085 nan 4.420 nan 0.000 0.275 97 P C 0.857 178.158 177.300 0.002 0.000 1.262 97 P CA 0.430 63.517 63.100 -0.022 0.000 0.834 97 P CB 0.249 31.908 31.700 -0.070 0.000 1.098 98 E N -2.406 117.797 120.200 0.005 0.000 4.429 98 E HA -0.288 4.062 4.350 -0.000 0.000 0.185 98 E C 1.357 177.969 176.600 0.021 0.000 1.272 98 E CA 1.680 58.088 56.400 0.013 0.000 2.340 98 E CB -2.017 27.691 29.700 0.013 0.000 1.837 98 E HN 0.325 nan 8.360 nan 0.000 0.389 99 L N 1.670 122.917 121.223 0.039 0.000 2.043 99 L HA -0.100 4.240 4.340 -0.000 0.000 0.212 99 L C 1.609 178.513 176.870 0.057 0.000 1.075 99 L CA 1.853 56.730 54.840 0.062 0.000 0.752 99 L CB -0.160 41.984 42.059 0.141 0.000 0.891 99 L HN 0.175 nan 8.230 nan 0.000 0.432 100 L N -3.047 118.219 121.223 0.071 0.000 2.970 100 L HA 0.224 4.564 4.340 -0.000 0.000 0.214 100 L C 1.856 178.740 176.870 0.024 0.000 1.317 100 L CA 0.591 55.466 54.840 0.058 0.000 1.187 100 L CB -0.599 41.504 42.059 0.073 0.000 2.155 100 L HN 0.046 nan 8.230 nan 0.000 0.554 101 V N 0.635 120.561 119.914 0.020 0.000 0.676 101 V HA -0.469 3.651 4.120 -0.000 0.000 0.092 101 V C 2.532 178.631 176.094 0.009 0.000 1.105 101 V CA 2.937 65.245 62.300 0.013 0.000 3.165 101 V CB -0.791 31.038 31.823 0.010 0.000 0.372 101 V HN 0.980 nan 8.190 nan 0.000 0.345 102 R N 1.961 122.467 120.500 0.009 0.000 2.388 102 R HA 0.013 4.353 4.340 -0.000 0.000 0.233 102 R C 0.425 176.722 176.300 -0.004 0.000 1.156 102 R CA 1.762 57.865 56.100 0.005 0.000 1.036 102 R CB -1.269 29.035 30.300 0.008 0.000 0.847 102 R HN 1.351 nan 8.270 nan 0.000 0.483 103 A N -3.545 119.271 122.820 -0.007 0.000 2.532 103 A HA 0.563 4.883 4.320 -0.000 0.000 0.290 103 A C 0.909 178.481 177.584 -0.021 0.000 1.143 103 A CA -0.061 51.962 52.037 -0.025 0.000 0.728 103 A CB 0.763 19.733 19.000 -0.050 0.000 1.317 103 A HN 0.186 nan 8.150 nan 0.000 0.414 104 G N -1.073 107.707 108.800 -0.033 0.000 4.328 104 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.222 104 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.222 104 G C 0.197 175.092 174.900 -0.010 0.000 1.366 104 G CA 2.161 47.246 45.100 -0.024 0.000 1.115 104 G HN 2.195 nan 8.290 nan 0.000 0.667 105 L N -2.796 118.426 121.223 -0.001 0.000 3.170 105 L HA 0.775 5.115 4.340 -0.000 0.000 0.286 105 L C -0.258 176.618 176.870 0.010 0.000 1.006 105 L CA -0.792 54.051 54.840 0.004 0.000 0.993 105 L CB 0.504 42.567 42.059 0.006 0.000 1.549 105 L HN 1.315 nan 8.230 nan 0.000 0.387 106 L N -1.497 119.733 121.223 0.013 0.000 0.588 106 L HA -0.023 4.317 4.340 -0.000 0.000 0.356 106 L C -0.640 176.241 176.870 0.019 0.000 1.004 106 L CA 0.136 54.986 54.840 0.017 0.000 1.223 106 L CB -0.540 41.530 42.059 0.019 0.000 0.074 106 L HN 0.921 nan 8.230 nan 0.000 0.101 107 K N 1.881 122.295 120.400 0.024 0.000 2.238 107 K HA 0.598 4.918 4.320 -0.000 0.000 0.239 107 K C -0.400 176.221 176.600 0.036 0.000 0.987 107 K CA -1.000 55.304 56.287 0.027 0.000 0.857 107 K CB 1.464 33.980 32.500 0.028 0.000 1.154 107 K HN 0.445 nan 8.250 nan 0.000 0.439 108 K N -0.240 120.184 120.400 0.040 0.000 2.608 108 K HA -0.142 4.178 4.320 -0.000 0.000 0.272 108 K C 0.218 176.858 176.600 0.067 0.000 0.994 108 K CA 1.428 57.747 56.287 0.054 0.000 1.047 108 K CB -0.031 32.507 32.500 0.062 0.000 0.809 108 K HN 0.796 nan 8.250 nan 0.000 0.486 109 G N 1.532 110.380 108.800 0.081 0.000 4.377 109 G HA2 0.008 3.968 3.960 -0.000 0.000 0.251 109 G HA3 0.008 3.968 3.960 -0.000 0.000 0.251 109 G C -0.077 174.894 174.900 0.119 0.000 2.912 109 G CA -0.580 44.574 45.100 0.090 0.000 0.606 109 G HN 0.668 nan 8.290 nan 0.000 0.282 110 Y N 1.472 121.793 120.300 0.034 0.000 2.065 110 Y HA -0.316 4.234 4.550 -0.000 0.000 0.251 110 Y C 1.358 177.328 175.900 0.118 0.000 1.258 110 Y CA 2.236 60.371 58.100 0.058 0.000 1.070 110 Y CB 0.232 38.714 38.460 0.035 0.000 0.880 110 Y HN 0.294 nan 8.280 nan 0.000 0.509 111 R N 0.692 121.271 120.500 0.131 0.000 2.407 111 R HA 0.303 4.643 4.340 -0.000 0.000 0.303 111 R C -0.988 175.301 176.300 -0.019 0.000 0.981 111 R CA -0.860 55.272 56.100 0.054 0.000 0.905 111 R CB 1.429 31.717 30.300 -0.019 0.000 1.099 111 R HN 0.205 nan 8.270 nan 0.000 0.459 112 L N 3.127 124.337 121.223 -0.022 0.000 2.275 112 L HA 0.376 4.716 4.340 -0.000 0.000 0.288 112 L C -0.264 176.602 176.870 -0.007 0.000 1.046 112 L CA -0.358 54.422 54.840 -0.100 0.000 0.805 112 L CB 1.092 42.965 42.059 -0.309 0.000 1.193 112 L HN 0.516 nan 8.230 nan 0.000 0.426 113 K N 5.720 126.122 120.400 0.003 0.000 2.375 113 K HA 0.758 5.078 4.320 -0.000 0.000 0.249 113 K C -1.165 175.477 176.600 0.070 0.000 0.942 113 K CA -0.586 55.734 56.287 0.056 0.000 0.806 113 K CB 1.719 34.252 32.500 0.055 0.000 1.227 113 K HN 0.532 nan 8.250 nan 0.000 0.430 114 I N 3.370 124.001 120.570 0.103 0.000 2.686 114 I HA 0.679 4.849 4.170 -0.000 0.000 0.295 114 I C -0.519 175.647 176.117 0.082 0.000 1.114 114 I CA -0.950 60.397 61.300 0.079 0.000 1.038 114 I CB 1.629 39.663 38.000 0.057 0.000 1.238 114 I HN 0.818 nan 8.210 nan 0.000 0.420 115 L N 2.945 124.202 121.223 0.056 0.000 3.354 115 L HA 0.897 5.237 4.340 -0.000 0.000 0.223 115 L C 0.633 177.523 176.870 0.034 0.000 1.349 115 L CA -0.045 54.824 54.840 0.049 0.000 1.559 115 L CB -0.371 41.721 42.059 0.054 0.000 1.610 115 L HN 1.150 nan 8.230 nan 0.000 0.523 116 G N -0.433 108.386 108.800 0.032 0.000 3.138 116 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.247 116 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.247 116 G C 0.256 175.169 174.900 0.021 0.000 1.642 116 G CA 0.588 45.703 45.100 0.025 0.000 1.087 116 G HN 0.880 nan 8.290 nan 0.000 0.558 117 E N -1.457 118.754 120.200 0.017 0.000 2.241 117 E HA 0.162 4.512 4.350 -0.000 0.000 0.264 117 E C 1.455 178.062 176.600 0.012 0.000 1.091 117 E CA 0.332 56.741 56.400 0.015 0.000 1.872 117 E CB -0.424 29.284 29.700 0.013 0.000 3.264 117 E HN 0.966 nan 8.360 nan 0.000 1.030 118 G N 1.715 110.521 108.800 0.010 0.000 2.593 118 G HA2 0.082 4.042 3.960 -0.000 0.000 0.279 118 G HA3 0.082 4.042 3.960 -0.000 0.000 0.279 118 G C 0.287 175.190 174.900 0.004 0.000 1.329 118 G CA 0.011 45.115 45.100 0.007 0.000 1.036 118 G HN -0.019 nan 8.290 nan 0.000 0.555 119 E N -1.321 118.880 120.200 0.001 0.000 2.601 119 E HA 0.739 5.089 4.350 -0.000 0.000 0.250 119 E C 0.401 176.997 176.600 -0.007 0.000 1.099 119 E CA -0.001 56.397 56.400 -0.003 0.000 0.968 119 E CB 1.598 31.297 29.700 -0.003 0.000 1.290 119 E HN 0.879 nan 8.360 nan 0.000 0.505 120 A N -0.214 122.599 122.820 -0.013 0.000 2.375 120 A HA 0.386 4.706 4.320 -0.000 0.000 0.299 120 A C -1.665 175.902 177.584 -0.028 0.000 1.044 120 A CA -0.865 51.160 52.037 -0.020 0.000 0.585 120 A CB 0.177 19.162 19.000 -0.024 0.000 1.438 120 A HN 0.326 nan 8.150 nan 0.000 0.574 121 K N 1.974 122.350 120.400 -0.040 0.000 2.231 121 K HA 0.453 4.773 4.320 -0.000 0.000 0.275 121 K C -2.624 173.941 176.600 -0.058 0.000 1.105 121 K CA -1.776 54.483 56.287 -0.048 0.000 0.931 121 K CB 0.082 32.547 32.500 -0.058 0.000 1.296 121 K HN 0.361 nan 8.250 nan 0.000 0.446 122 P HA -0.130 nan 4.420 nan 0.000 0.237 122 P C -0.814 176.441 177.300 -0.075 0.000 1.149 122 P CA 0.335 63.398 63.100 -0.061 0.000 1.254 122 P CB 0.165 31.836 31.700 -0.048 0.000 1.382 123 L N 3.108 124.276 121.223 -0.092 0.000 2.385 123 L HA 0.370 4.710 4.340 -0.000 0.000 0.273 123 L C 0.107 176.906 176.870 -0.120 0.000 0.990 123 L CA -1.170 53.608 54.840 -0.103 0.000 0.821 123 L CB 1.814 43.804 42.059 -0.115 0.000 1.279 123 L HN 0.063 nan 8.230 nan 0.000 0.412 124 K N 3.529 123.859 120.400 -0.116 0.000 2.476 124 K HA 0.063 4.383 4.320 -0.000 0.000 0.273 124 K C -0.705 175.818 176.600 -0.127 0.000 1.056 124 K CA 0.427 56.637 56.287 -0.128 0.000 1.150 124 K CB 0.423 32.862 32.500 -0.102 0.000 0.838 124 K HN 0.344 nan 8.250 nan 0.000 0.486 125 V N 3.562 123.389 119.914 -0.145 0.000 2.888 125 V HA 0.165 4.285 4.120 -0.000 0.000 0.309 125 V C -0.411 175.603 176.094 -0.134 0.000 1.114 125 V CA -1.074 61.151 62.300 -0.126 0.000 0.940 125 V CB 2.129 33.881 31.823 -0.119 0.000 1.021 125 V HN 0.519 nan 8.190 nan 0.000 0.426 126 V N 5.131 124.979 119.914 -0.110 0.000 2.839 126 V HA 0.227 4.347 4.120 -0.000 0.000 0.296 126 V C 0.905 176.917 176.094 -0.137 0.000 1.239 126 V CA 1.416 63.644 62.300 -0.122 0.000 1.349 126 V CB 0.618 32.329 31.823 -0.187 0.000 0.852 126 V HN 1.404 nan 8.190 nan 0.000 0.504 127 A N 4.179 126.975 122.820 -0.040 0.000 3.127 127 A HA 0.414 4.734 4.320 -0.000 0.000 0.319 127 A C 0.282 178.056 177.584 0.317 0.000 1.104 127 A CA -0.513 51.578 52.037 0.090 0.000 0.802 127 A CB -0.040 18.910 19.000 -0.085 0.000 1.193 127 A HN 1.011 nan 8.150 nan 0.000 0.479 128 H N 1.234 120.346 119.070 0.070 0.000 2.572 128 H HA 0.406 4.962 4.556 -0.000 0.000 0.278 128 H C 0.661 175.999 175.328 0.017 0.000 1.050 128 H CA 0.652 56.709 56.048 0.015 0.000 1.168 128 H CB 0.167 29.883 29.762 -0.076 0.000 1.316 128 H HN 0.949 nan 8.280 nan 0.000 0.610 129 A N 0.749 123.704 122.820 0.226 0.000 1.004 129 A HA 0.242 4.562 4.320 -0.000 0.000 0.202 129 A C -1.187 176.503 177.584 0.177 0.000 0.826 129 A CA -0.954 51.122 52.037 0.066 0.000 0.508 129 A CB -1.051 17.938 19.000 -0.019 0.000 0.551 129 A HN 0.251 nan 8.150 nan 0.000 0.325 130 F N 0.255 120.208 119.950 0.004 0.000 2.661 130 F HA 0.963 5.490 4.527 -0.000 0.000 0.347 130 F C 0.516 176.323 175.800 0.011 0.000 1.086 130 F CA -1.275 56.727 58.000 0.004 0.000 1.016 130 F CB 1.036 40.034 39.000 -0.002 0.000 1.368 130 F HN 0.699 nan 8.300 nan 0.000 0.505 131 S N -0.393 115.433 115.700 0.209 0.000 2.501 131 S HA 0.323 4.793 4.470 -0.000 0.000 0.301 131 S C 0.667 175.341 174.600 0.123 0.000 1.096 131 S CA -0.731 57.530 58.200 0.101 0.000 1.063 131 S CB 1.374 64.623 63.200 0.082 0.000 1.042 131 S HN 0.711 nan 8.310 nan 0.000 0.494 132 K N 1.853 122.293 120.400 0.067 0.000 2.189 132 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 132 K C 2.069 178.713 176.600 0.073 0.000 1.046 132 K CA 1.940 58.267 56.287 0.067 0.000 0.928 132 K CB -0.327 32.193 32.500 0.033 0.000 0.720 132 K HN 0.598 nan 8.250 nan 0.000 0.458 133 S N 0.952 116.690 115.700 0.063 0.000 2.369 133 S HA -0.269 4.201 4.470 -0.000 0.000 0.225 133 S C 2.175 176.808 174.600 0.055 0.000 1.043 133 S CA 1.611 59.841 58.200 0.050 0.000 1.074 133 S CB -0.482 62.744 63.200 0.045 0.000 0.962 133 S HN 0.524 nan 8.310 nan 0.000 0.433 134 A N 2.463 125.328 122.820 0.075 0.000 1.908 134 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 134 A C 2.067 179.686 177.584 0.058 0.000 1.181 134 A CA 1.495 53.566 52.037 0.056 0.000 0.627 134 A CB -0.952 18.084 19.000 0.060 0.000 0.818 134 A HN 0.420 nan 8.150 nan 0.000 0.445 135 L N 0.032 121.328 121.223 0.122 0.000 2.026 135 L HA -0.295 4.045 4.340 -0.000 0.000 0.231 135 L C 2.220 179.123 176.870 0.055 0.000 1.095 135 L CA 3.200 58.111 54.840 0.119 0.000 0.810 135 L CB -1.294 40.842 42.059 0.128 0.000 0.909 135 L HN 0.553 nan 8.230 nan 0.000 0.444 136 E N -0.056 120.170 120.200 0.044 0.000 2.150 136 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 136 E C 1.769 178.376 176.600 0.012 0.000 0.985 136 E CA 1.139 57.553 56.400 0.025 0.000 0.814 136 E CB 0.024 29.737 29.700 0.023 0.000 0.752 136 E HN 0.416 nan 8.360 nan 0.000 0.466 137 K N -0.330 120.076 120.400 0.010 0.000 2.444 137 K HA 0.107 4.427 4.320 -0.000 0.000 0.193 137 K C 0.009 176.597 176.600 -0.019 0.000 1.024 137 K CA 0.164 56.449 56.287 -0.004 0.000 1.077 137 K CB 0.565 33.064 32.500 -0.002 0.000 0.833 137 K HN 0.128 nan 8.250 nan 0.000 0.517 138 L N -0.439 120.772 121.223 -0.021 0.000 3.556 138 L HA 0.207 4.547 4.340 -0.000 0.000 0.346 138 L C 0.718 177.568 176.870 -0.034 0.000 1.340 138 L CA 0.018 54.831 54.840 -0.045 0.000 0.962 138 L CB 0.511 42.518 42.059 -0.087 0.000 1.384 138 L HN -0.158 nan 8.230 nan 0.000 0.615 139 K N 1.102 121.496 120.400 -0.010 0.000 4.501 139 K HA 0.511 4.831 4.320 -0.000 0.000 0.199 139 K C 1.183 177.781 176.600 -0.004 0.000 1.152 139 K CA 0.598 56.885 56.287 0.001 0.000 1.896 139 K CB 0.005 32.517 32.500 0.020 0.000 2.663 139 K HN -0.096 nan 8.250 nan 0.000 0.544 140 A N 0.659 123.480 122.820 0.001 0.000 2.236 140 A HA 0.331 4.651 4.320 -0.000 0.000 0.214 140 A C 0.420 178.001 177.584 -0.005 0.000 1.287 140 A CA 1.171 53.208 52.037 -0.001 0.000 0.909 140 A CB -0.850 18.152 19.000 0.002 0.000 0.839 140 A HN 0.450 nan 8.150 nan 0.000 0.486 141 A N -1.803 121.012 122.820 -0.009 0.000 2.861 141 A HA 0.545 4.865 4.320 -0.000 0.000 0.195 141 A C 0.348 177.919 177.584 -0.022 0.000 1.370 141 A CA 0.491 52.520 52.037 -0.013 0.000 1.377 141 A CB -0.456 18.539 19.000 -0.009 0.000 1.144 141 A HN 1.902 nan 8.150 nan 0.000 0.628 142 G N -1.249 107.534 108.800 -0.028 0.000 2.317 142 G HA2 0.622 4.582 3.960 -0.000 0.000 0.293 142 G HA3 0.622 4.582 3.960 -0.000 0.000 0.293 142 G C -0.446 174.421 174.900 -0.055 0.000 1.287 142 G CA 0.323 45.397 45.100 -0.043 0.000 0.850 142 G HN 1.584 nan 8.290 nan 0.000 0.515 143 G N -0.382 108.371 108.800 -0.080 0.000 2.732 143 G HA2 0.673 4.633 3.960 -0.000 0.000 0.295 143 G HA3 0.673 4.633 3.960 -0.000 0.000 0.295 143 G C -1.157 173.652 174.900 -0.151 0.000 1.456 143 G CA -0.313 44.729 45.100 -0.096 0.000 1.050 143 G HN 0.545 nan 8.290 nan 0.000 0.525 144 E N 2.160 122.246 120.200 -0.189 0.000 2.317 144 E HA 0.547 4.897 4.350 -0.000 0.000 0.270 144 E C -2.044 174.401 176.600 -0.260 0.000 0.885 144 E CA -1.510 54.686 56.400 -0.339 0.000 0.760 144 E CB 3.424 32.769 29.700 -0.592 0.000 1.227 144 E HN 0.430 nan 8.360 nan 0.000 0.434 145 P HA 0.401 nan 4.420 nan 0.000 0.340 145 P C -0.895 176.408 177.300 0.005 0.000 1.327 145 P CA -0.344 62.692 63.100 -0.106 0.000 0.823 145 P CB 0.741 32.394 31.700 -0.077 0.000 1.953 146 V N -1.018 118.941 119.914 0.074 0.000 3.156 146 V HA 0.436 4.556 4.120 -0.000 0.000 0.311 146 V C -0.214 175.983 176.094 0.172 0.000 1.208 146 V CA -0.872 61.517 62.300 0.148 0.000 1.063 146 V CB 1.669 33.540 31.823 0.080 0.000 1.098 146 V HN 0.487 nan 8.190 nan 0.000 0.452 147 L N 2.073 123.364 121.223 0.114 0.000 2.970 147 L HA 0.601 4.941 4.340 -0.000 0.000 0.214 147 L C 1.100 177.813 176.870 -0.261 0.000 1.317 147 L CA 0.105 54.947 54.840 0.002 0.000 1.187 147 L CB -0.936 41.099 42.059 -0.039 0.000 2.155 147 L HN 0.577 nan 8.230 nan 0.000 0.554 148 L N -1.557 119.321 121.223 -0.574 0.000 1.851 148 L HA 0.175 4.515 4.340 -0.000 0.000 0.228 148 L C 0.402 177.140 176.870 -0.221 0.000 1.095 148 L CA 0.655 55.204 54.840 -0.485 0.000 1.147 148 L CB -2.246 39.471 42.059 -0.570 0.000 1.019 148 L HN 0.840 nan 8.230 nan 0.000 0.580 149 E N -0.045 120.053 120.200 -0.169 0.000 2.276 149 E HA 0.131 4.481 4.350 -0.000 0.000 0.222 149 E C -0.690 175.870 176.600 -0.067 0.000 1.229 149 E CA 0.853 57.199 56.400 -0.090 0.000 0.684 149 E CB -1.473 28.186 29.700 -0.068 0.000 1.198 149 E HN 0.994 nan 8.360 nan 0.000 0.400 150 A N 0.000 122.785 122.820 -0.059 0.000 2.254 150 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 150 A CA 0.000 52.016 52.037 -0.034 0.000 0.836 150 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486