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 3pyo_1_L DATA FIRST_RESID 5 DATA SEQUENCE DLRPNPGANK RRKRVGRGPG SGHGKTATRG HKGQKSRSGG LKDPRRFEGG DATA SEQUENCE RSTTLMRLPK RGMQGQVPGE IKRPRYQGVN LKDLARFEGE VTPELLVRAG DATA SEQUENCE LLKKGYRLKI LGEGEAKPLK VVAHAFSKSA LEKLKAAGGE PVLLEA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.300 176.300 -0.001 0.000 2.045 5 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 5 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 6 L N 0.998 122.221 121.223 -0.001 0.000 2.365 6 L HA 0.730 5.070 4.340 0.000 0.000 0.267 6 L C 1.544 178.413 176.870 -0.001 0.000 1.033 6 L CA -1.030 53.809 54.840 -0.001 0.000 0.802 6 L CB 0.971 43.030 42.059 -0.001 0.000 1.267 6 L HN 0.278 nan 8.230 nan 0.000 0.457 7 R N 0.265 120.764 120.500 -0.001 0.000 2.127 7 R HA 0.095 4.435 4.340 0.000 0.000 0.238 7 R C -1.729 174.570 176.300 -0.001 0.000 1.134 7 R CA 0.603 56.703 56.100 -0.001 0.000 0.975 7 R CB -1.673 28.627 30.300 -0.001 0.000 0.865 7 R HN 0.580 nan 8.270 nan 0.000 0.447 8 P HA 0.176 nan 4.420 nan 0.000 0.276 8 P C -0.963 176.337 177.300 -0.001 0.000 1.230 8 P CA 0.162 63.262 63.100 -0.001 0.000 0.776 8 P CB 0.648 32.347 31.700 -0.001 0.000 0.888 9 N N 2.196 120.896 118.700 -0.001 0.000 2.816 9 N HA -0.103 4.637 4.740 0.000 0.000 0.247 9 N C -1.806 173.704 175.510 -0.000 0.000 1.100 9 N CA 0.528 53.577 53.050 -0.001 0.000 0.687 9 N CB -1.309 37.177 38.487 -0.001 0.000 1.003 9 N HN 0.334 nan 8.380 nan 0.000 0.554 10 P HA 0.284 nan 4.420 nan 0.000 0.277 10 P C 0.834 178.134 177.300 -0.000 0.000 1.260 10 P CA 0.377 63.477 63.100 -0.000 0.000 0.878 10 P CB 0.173 31.873 31.700 -0.000 0.000 1.319 11 G N 1.498 110.298 108.800 -0.000 0.000 2.669 11 G HA2 0.140 4.100 3.960 0.000 0.000 0.227 11 G HA3 0.140 4.100 3.960 0.000 0.000 0.227 11 G C 0.380 175.280 174.900 -0.000 0.000 1.210 11 G CA 0.144 45.244 45.100 -0.000 0.000 0.855 11 G HN 0.429 nan 8.290 nan 0.000 0.551 12 A N 0.967 123.787 122.820 -0.000 0.000 2.608 12 A HA 0.021 4.341 4.320 0.000 0.000 0.239 12 A C 1.266 178.850 177.584 0.000 0.000 1.018 12 A CA 0.788 52.825 52.037 0.000 0.000 0.766 12 A CB -0.217 18.784 19.000 0.000 0.000 0.928 12 A HN 1.149 nan 8.150 nan 0.000 0.512 13 N N 1.373 120.073 118.700 0.000 0.000 3.210 13 N HA 0.197 4.937 4.740 0.000 0.000 0.314 13 N C -0.308 175.203 175.510 0.001 0.000 1.291 13 N CA -0.066 52.984 53.050 0.001 0.000 1.202 13 N CB -0.260 38.227 38.487 0.001 0.000 1.475 13 N HN 0.648 nan 8.380 nan 0.000 0.554 14 K N -0.029 120.372 120.400 0.001 0.000 3.239 14 K HA -0.210 4.110 4.320 0.000 0.000 0.270 14 K C 0.174 176.775 176.600 0.001 0.000 1.083 14 K CA 0.282 56.569 56.287 0.001 0.000 0.782 14 K CB -0.860 31.641 32.500 0.001 0.000 1.290 14 K HN 0.706 nan 8.250 nan 0.000 0.474 15 R N -0.968 119.533 120.500 0.001 0.000 2.374 15 R HA 0.041 4.381 4.340 0.000 0.000 0.064 15 R C 1.193 177.494 176.300 0.002 0.000 0.519 15 R CA -0.072 56.029 56.100 0.002 0.000 0.886 15 R CB -0.180 30.121 30.300 0.002 0.000 0.970 15 R HN 0.106 nan 8.270 nan 0.000 0.542 16 R N 2.141 122.642 120.500 0.001 0.000 2.061 16 R HA 0.062 4.402 4.340 0.000 0.000 0.230 16 R C -0.365 175.936 176.300 0.001 0.000 1.140 16 R CA 1.741 57.842 56.100 0.001 0.000 0.940 16 R CB -0.171 30.129 30.300 0.001 0.000 0.839 16 R HN 0.166 nan 8.270 nan 0.000 0.429 17 K N 1.314 121.714 120.400 0.001 0.000 4.418 17 K HA -0.168 4.152 4.320 0.000 0.000 0.285 17 K C -0.146 176.454 176.600 0.001 0.000 0.874 17 K CA 0.390 56.678 56.287 0.001 0.000 0.844 17 K CB -0.605 31.896 32.500 0.001 0.000 1.691 17 K HN 0.298 nan 8.250 nan 0.000 0.433 18 R N 1.159 121.659 120.500 0.000 0.000 3.457 18 R HA -0.042 4.298 4.340 0.000 0.000 0.218 18 R C 0.619 176.919 176.300 -0.000 0.000 1.833 18 R CA 0.494 56.594 56.100 0.000 0.000 1.554 18 R CB -0.464 29.836 30.300 -0.000 0.000 1.143 18 R HN 0.261 nan 8.270 nan 0.000 0.557 19 V N -0.798 119.116 119.914 0.000 0.000 2.054 19 V HA 0.217 4.337 4.120 0.000 0.000 0.243 19 V C 0.966 177.059 176.094 -0.001 0.000 1.480 19 V CA -0.667 61.632 62.300 -0.000 0.000 1.440 19 V CB -0.253 31.571 31.823 0.001 0.000 1.489 19 V HN 0.209 nan 8.190 nan 0.000 0.502 20 G N 4.163 112.962 108.800 -0.002 0.000 2.483 20 G HA2 0.383 4.343 3.960 0.000 0.000 0.248 20 G HA3 0.383 4.343 3.960 0.000 0.000 0.248 20 G C 0.333 175.229 174.900 -0.006 0.000 1.248 20 G CA -0.878 44.219 45.100 -0.004 0.000 0.838 20 G HN 0.936 nan 8.290 nan 0.000 0.566 21 R N 0.968 121.461 120.500 -0.012 0.000 2.357 21 R HA 0.506 4.846 4.340 0.000 0.000 0.296 21 R C 0.048 176.337 176.300 -0.018 0.000 1.052 21 R CA -0.487 55.603 56.100 -0.017 0.000 0.988 21 R CB 1.135 31.416 30.300 -0.030 0.000 1.025 21 R HN 0.442 nan 8.270 nan 0.000 0.469 22 G N 3.302 112.094 108.800 -0.013 0.000 2.468 22 G HA2 0.345 4.305 3.960 0.000 0.000 0.320 22 G HA3 0.345 4.305 3.960 0.000 0.000 0.320 22 G C -1.865 173.026 174.900 -0.015 0.000 1.137 22 G CA -1.513 43.580 45.100 -0.011 0.000 0.984 22 G HN 0.478 nan 8.290 nan 0.000 0.462 23 P HA 0.072 nan 4.420 nan 0.000 0.225 23 P C 1.176 178.465 177.300 -0.018 0.000 1.156 23 P CA 0.498 63.580 63.100 -0.031 0.000 0.787 23 P CB 0.658 32.336 31.700 -0.037 0.000 0.802 24 G N -0.343 108.451 108.800 -0.009 0.000 2.504 24 G HA2 0.405 4.365 3.960 0.000 0.000 0.326 24 G HA3 0.405 4.365 3.960 0.000 0.000 0.326 24 G C 0.437 175.340 174.900 0.004 0.000 1.073 24 G CA 0.025 45.123 45.100 -0.003 0.000 1.030 24 G HN 0.191 nan 8.290 nan 0.000 0.448 25 S N 1.020 116.726 115.700 0.009 0.000 4.198 25 S HA 0.569 5.039 4.470 0.000 0.000 0.202 25 S C 1.441 176.059 174.600 0.031 0.000 1.124 25 S CA 0.900 59.113 58.200 0.021 0.000 1.050 25 S CB 0.545 63.764 63.200 0.031 0.000 1.401 25 S HN 1.826 nan 8.310 nan 0.000 0.589 26 G N 0.665 109.487 108.800 0.038 0.000 2.367 26 G HA2 0.002 3.962 3.960 0.000 0.000 0.181 26 G HA3 0.002 3.962 3.960 0.000 0.000 0.181 26 G C -0.186 174.769 174.900 0.092 0.000 1.000 26 G CA 0.083 45.212 45.100 0.048 0.000 0.693 26 G HN 1.064 nan 8.290 nan 0.000 0.480 27 H N -1.083 117.982 119.070 -0.008 0.000 3.042 27 H HA 0.568 5.123 4.556 0.000 0.000 0.345 27 H C 0.668 175.989 175.328 -0.011 0.000 1.052 27 H CA 1.042 57.085 56.048 -0.008 0.000 1.311 27 H CB 1.298 31.056 29.762 -0.006 0.000 1.810 27 H HN 1.453 nan 8.280 nan 0.000 0.505 28 G N 3.756 112.388 108.800 -0.280 0.000 3.050 28 G HA2 -0.218 3.742 3.960 0.000 0.000 0.234 28 G HA3 -0.218 3.742 3.960 0.000 0.000 0.234 28 G C -1.120 173.719 174.900 -0.102 0.000 1.521 28 G CA -0.310 44.724 45.100 -0.110 0.000 1.090 28 G HN 0.615 nan 8.290 nan 0.000 0.556 29 K N 1.889 122.255 120.400 -0.056 0.000 2.234 29 K HA 0.756 5.076 4.320 0.000 0.000 0.277 29 K C 0.526 177.103 176.600 -0.039 0.000 1.038 29 K CA 0.404 56.655 56.287 -0.059 0.000 0.888 29 K CB 1.607 34.067 32.500 -0.068 0.000 1.091 29 K HN 0.568 nan 8.250 nan 0.000 0.467 30 T N -0.052 114.479 114.554 -0.038 0.000 1.701 30 T HA 0.267 4.617 4.350 0.000 0.000 0.180 30 T C 1.555 176.248 174.700 -0.013 0.000 0.686 30 T CA 0.102 62.188 62.100 -0.022 0.000 1.314 30 T CB -0.367 68.483 68.868 -0.029 0.000 3.356 30 T HN 0.415 nan 8.240 nan 0.000 0.410 31 A N 0.888 123.702 122.820 -0.010 0.000 1.849 31 A HA -0.010 4.310 4.320 0.000 0.000 0.217 31 A C 1.676 179.258 177.584 -0.003 0.000 1.202 31 A CA 2.315 54.350 52.037 -0.004 0.000 0.629 31 A CB -1.357 17.641 19.000 -0.003 0.000 0.834 31 A HN 0.603 nan 8.150 nan 0.000 0.447 32 T N -0.743 113.810 114.554 -0.002 0.000 2.816 32 T HA 0.410 4.760 4.350 0.000 0.000 0.282 32 T C 0.363 175.062 174.700 -0.001 0.000 0.993 32 T CA -0.708 61.394 62.100 0.003 0.000 0.994 32 T CB 0.229 69.103 68.868 0.010 0.000 1.025 32 T HN 0.464 nan 8.240 nan 0.000 0.529 33 R N 1.157 121.662 120.500 0.008 0.000 2.738 33 R HA 0.281 4.621 4.340 0.000 0.000 0.268 33 R C 1.980 178.262 176.300 -0.029 0.000 1.062 33 R CA -0.029 56.070 56.100 -0.002 0.000 1.158 33 R CB -0.415 29.900 30.300 0.025 0.000 1.046 33 R HN 0.918 nan 8.270 nan 0.000 0.493 34 G N 1.726 110.467 108.800 -0.098 0.000 2.867 34 G HA2 -0.331 3.629 3.960 0.000 0.000 0.244 34 G HA3 -0.331 3.629 3.960 0.000 0.000 0.244 34 G C 0.118 174.881 174.900 -0.229 0.000 1.151 34 G CA 1.724 46.685 45.100 -0.232 0.000 0.750 34 G HN 0.827 nan 8.290 nan 0.000 0.652 35 H N -2.472 116.595 119.070 -0.006 0.000 2.637 35 H HA 0.857 5.413 4.556 -0.000 0.000 0.363 35 H C 0.158 175.483 175.328 -0.005 0.000 1.131 35 H CA -0.722 55.322 56.048 -0.006 0.000 1.183 35 H CB 2.111 31.870 29.762 -0.005 0.000 1.637 35 H HN 0.409 nan 8.280 nan 0.000 0.531 36 K N 0.541 121.026 120.400 0.142 0.000 2.982 36 K HA 0.253 4.573 4.320 0.000 0.000 0.303 36 K C 0.868 177.493 176.600 0.042 0.000 3.014 36 K CA 0.433 56.766 56.287 0.077 0.000 1.599 36 K CB -0.592 31.948 32.500 0.066 0.000 3.239 36 K HN 0.929 nan 8.250 nan 0.000 0.291 37 G N 1.761 110.580 108.800 0.032 0.000 2.228 37 G HA2 -0.401 3.559 3.960 0.000 0.000 0.270 37 G HA3 -0.401 3.559 3.960 0.000 0.000 0.270 37 G C 0.414 175.322 174.900 0.013 0.000 0.976 37 G CA 1.953 47.065 45.100 0.020 0.000 0.636 37 G HN 0.662 nan 8.290 nan 0.000 0.542 38 Q N -2.662 117.146 119.800 0.013 0.000 1.989 38 Q HA 0.805 5.145 4.340 0.000 0.000 0.166 38 Q C 0.234 176.238 176.000 0.008 0.000 0.536 38 Q CA -0.287 55.522 55.803 0.008 0.000 0.651 38 Q CB 0.827 29.568 28.738 0.006 0.000 1.468 38 Q HN 0.122 nan 8.270 nan 0.000 0.350 39 K N -0.815 119.589 120.400 0.007 0.000 2.818 39 K HA 0.184 4.504 4.320 0.000 0.000 0.287 39 K C -0.901 175.702 176.600 0.005 0.000 1.061 39 K CA 0.361 56.651 56.287 0.006 0.000 0.858 39 K CB 1.377 33.880 32.500 0.005 0.000 1.456 39 K HN 0.476 nan 8.250 nan 0.000 0.364 40 S N 0.498 116.202 115.700 0.006 0.000 3.257 40 S HA -0.203 4.267 4.470 0.000 0.000 0.300 40 S C -0.462 174.141 174.600 0.006 0.000 1.275 40 S CA 1.533 59.737 58.200 0.006 0.000 1.023 40 S CB -0.523 62.681 63.200 0.006 0.000 1.180 40 S HN 0.369 nan 8.310 nan 0.000 0.660 41 R N 0.971 121.476 120.500 0.008 0.000 2.287 41 R HA 0.574 4.914 4.340 0.000 0.000 0.316 41 R C 0.755 177.065 176.300 0.016 0.000 1.050 41 R CA 0.246 56.353 56.100 0.013 0.000 0.983 41 R CB 0.528 30.840 30.300 0.019 0.000 1.140 41 R HN 0.430 nan 8.270 nan 0.000 0.528 42 S N -0.837 114.871 115.700 0.014 0.000 2.323 42 S HA 0.101 4.571 4.470 0.000 0.000 0.233 42 S C 1.035 175.640 174.600 0.009 0.000 0.898 42 S CA 0.153 58.360 58.200 0.011 0.000 1.321 42 S CB 0.345 63.550 63.200 0.009 0.000 0.921 42 S HN 0.500 nan 8.310 nan 0.000 0.398 43 G N 0.451 109.256 108.800 0.008 0.000 2.351 43 G HA2 0.577 4.537 3.960 0.000 0.000 0.169 43 G HA3 0.577 4.537 3.960 0.000 0.000 0.169 43 G C 0.400 175.302 174.900 0.003 0.000 1.484 43 G CA 0.381 45.483 45.100 0.005 0.000 0.715 43 G HN 1.539 nan 8.290 nan 0.000 1.084 44 G N -0.124 108.678 108.800 0.003 0.000 2.158 44 G HA2 0.389 4.349 3.960 0.000 0.000 0.238 44 G HA3 0.389 4.349 3.960 0.000 0.000 0.238 44 G C -1.316 173.585 174.900 0.001 0.000 1.723 44 G CA -0.597 44.504 45.100 0.001 0.000 0.911 44 G HN 0.540 nan 8.290 nan 0.000 0.741 45 L N 1.418 122.643 121.223 0.003 0.000 2.456 45 L HA 0.559 4.899 4.340 0.000 0.000 0.257 45 L C 1.856 178.731 176.870 0.008 0.000 1.162 45 L CA -0.755 54.089 54.840 0.007 0.000 0.808 45 L CB 1.009 43.072 42.059 0.007 0.000 1.136 45 L HN 0.743 nan 8.230 nan 0.000 0.466 46 K N 0.950 121.364 120.400 0.023 0.000 2.155 46 K HA -0.243 4.077 4.320 0.000 0.000 0.230 46 K C 1.186 177.788 176.600 0.003 0.000 0.880 46 K CA 2.486 58.789 56.287 0.026 0.000 1.043 46 K CB -0.321 32.237 32.500 0.097 0.000 0.619 46 K HN 0.819 nan 8.250 nan 0.000 0.681 47 D N -2.105 118.321 120.400 0.043 0.000 2.652 47 D HA 0.075 4.715 4.640 0.000 0.000 0.261 47 D C -1.050 175.267 176.300 0.029 0.000 1.024 47 D CA 0.395 54.408 54.000 0.022 0.000 0.958 47 D CB -0.319 40.517 40.800 0.061 0.000 1.113 47 D HN 0.255 nan 8.370 nan 0.000 0.471 48 P HA 0.153 nan 4.420 nan 0.000 0.272 48 P C 1.306 178.661 177.300 0.092 0.000 1.276 48 P CA -0.016 63.136 63.100 0.086 0.000 0.871 48 P CB 0.441 32.173 31.700 0.054 0.000 1.313 49 R N 2.395 122.932 120.500 0.062 0.000 2.249 49 R HA -0.245 4.095 4.340 0.000 0.000 0.229 49 R C 2.006 178.348 176.300 0.070 0.000 1.104 49 R CA 2.115 58.245 56.100 0.051 0.000 0.876 49 R CB -1.228 29.094 30.300 0.037 0.000 0.871 49 R HN 0.058 nan 8.270 nan 0.000 0.426 50 R N 0.001 120.560 120.500 0.099 0.000 2.193 50 R HA -0.028 4.312 4.340 0.000 0.000 0.213 50 R C 1.351 177.746 176.300 0.159 0.000 1.055 50 R CA 0.981 57.148 56.100 0.112 0.000 0.995 50 R CB -0.377 29.996 30.300 0.121 0.000 0.893 50 R HN 0.382 nan 8.270 nan 0.000 0.459 51 F N 1.484 121.431 119.950 -0.005 0.000 2.480 51 F HA 0.262 4.789 4.527 -0.000 0.000 0.212 51 F C 0.423 176.220 175.800 -0.005 0.000 1.113 51 F CA -0.146 57.851 58.000 -0.005 0.000 0.970 51 F CB -0.556 38.441 39.000 -0.004 0.000 1.177 51 F HN -0.067 nan 8.300 nan 0.000 0.663 52 E N -0.193 120.138 120.200 0.219 0.000 2.502 52 E HA 0.252 4.602 4.350 0.000 0.000 0.261 52 E C 0.534 177.120 176.600 -0.023 0.000 0.974 52 E CA 1.024 57.468 56.400 0.073 0.000 0.936 52 E CB 0.804 30.600 29.700 0.161 0.000 0.926 52 E HN 0.588 nan 8.360 nan 0.000 0.459 53 G N 1.761 110.521 108.800 -0.067 0.000 2.571 53 G HA2 0.377 4.337 3.960 0.000 0.000 0.204 53 G HA3 0.377 4.337 3.960 0.000 0.000 0.204 53 G C 0.876 175.756 174.900 -0.033 0.000 1.315 53 G CA 0.620 45.694 45.100 -0.043 0.000 0.593 53 G HN 0.982 nan 8.290 nan 0.000 1.002 54 G N 0.117 108.883 108.800 -0.055 0.000 2.352 54 G HA2 -0.188 3.772 3.960 0.000 0.000 0.204 54 G HA3 -0.188 3.772 3.960 0.000 0.000 0.204 54 G C 0.724 175.592 174.900 -0.053 0.000 1.004 54 G CA 0.605 45.684 45.100 -0.035 0.000 0.648 54 G HN 0.840 nan 8.290 nan 0.000 0.491 55 R N 0.940 121.401 120.500 -0.066 0.000 2.602 55 R HA 0.692 5.032 4.340 0.000 0.000 0.237 55 R C 0.179 176.422 176.300 -0.095 0.000 1.219 55 R CA 0.287 56.349 56.100 -0.064 0.000 1.121 55 R CB 0.196 30.466 30.300 -0.050 0.000 1.408 55 R HN 0.177 nan 8.270 nan 0.000 0.559 56 S N 1.437 117.090 115.700 -0.078 0.000 2.670 56 S HA -0.074 4.396 4.470 0.000 0.000 0.308 56 S C 0.494 175.027 174.600 -0.111 0.000 1.232 56 S CA 0.383 58.529 58.200 -0.089 0.000 1.126 56 S CB 0.008 63.171 63.200 -0.060 0.000 0.897 56 S HN 0.611 nan 8.310 nan 0.000 0.508 57 T N 2.183 116.637 114.554 -0.167 0.000 2.716 57 T HA -0.055 4.295 4.350 0.000 0.000 0.335 57 T C 1.588 176.225 174.700 -0.105 0.000 1.081 57 T CA 0.390 62.382 62.100 -0.180 0.000 1.073 57 T CB 0.404 69.108 68.868 -0.273 0.000 0.993 57 T HN 0.618 nan 8.240 nan 0.000 0.547 58 T N 2.123 116.628 114.554 -0.081 0.000 3.139 58 T HA -0.011 4.339 4.350 0.000 0.000 0.267 58 T C 1.580 176.255 174.700 -0.042 0.000 1.164 58 T CA 0.343 62.413 62.100 -0.050 0.000 1.075 58 T CB -0.775 68.072 68.868 -0.034 0.000 0.904 58 T HN 0.483 nan 8.240 nan 0.000 0.540 59 L N 0.849 122.039 121.223 -0.054 0.000 2.814 59 L HA 0.122 4.462 4.340 0.000 0.000 0.248 59 L C 1.765 178.617 176.870 -0.031 0.000 1.169 59 L CA 1.041 55.858 54.840 -0.039 0.000 0.872 59 L CB -0.548 41.481 42.059 -0.049 0.000 1.029 59 L HN 0.425 nan 8.230 nan 0.000 0.452 60 M N -1.065 118.516 119.600 -0.032 0.000 2.394 60 M HA -0.086 4.394 4.480 0.000 0.000 0.264 60 M C 0.917 177.207 176.300 -0.017 0.000 1.073 60 M CA 0.505 55.790 55.300 -0.025 0.000 1.111 60 M CB -0.220 32.365 32.600 -0.026 0.000 1.401 60 M HN 0.192 nan 8.290 nan 0.000 0.448 61 R N 2.056 122.547 120.500 -0.015 0.000 2.905 61 R HA 0.324 4.664 4.340 0.000 0.000 0.273 61 R C -0.399 175.896 176.300 -0.007 0.000 1.033 61 R CA 0.136 56.230 56.100 -0.010 0.000 1.182 61 R CB -0.265 30.031 30.300 -0.007 0.000 1.097 61 R HN 0.112 nan 8.270 nan 0.000 0.504 62 L N -2.384 118.836 121.223 -0.005 0.000 2.401 62 L HA 0.604 4.944 4.340 0.000 0.000 0.266 62 L C -2.421 174.448 176.870 -0.001 0.000 0.991 62 L CA -2.484 52.354 54.840 -0.003 0.000 0.818 62 L CB 0.848 42.904 42.059 -0.004 0.000 1.321 62 L HN 0.498 nan 8.230 nan 0.000 0.413 63 P HA 0.278 nan 4.420 nan 0.000 0.271 63 P C 0.530 177.830 177.300 0.001 0.000 1.380 63 P CA -0.099 63.002 63.100 0.002 0.000 0.992 63 P CB 0.867 32.569 31.700 0.003 0.000 1.230 64 K N 2.474 122.875 120.400 0.001 0.000 2.116 64 K HA -0.022 4.298 4.320 0.000 0.000 0.203 64 K C 0.412 177.013 176.600 0.002 0.000 1.052 64 K CA 0.199 56.487 56.287 0.001 0.000 0.952 64 K CB 0.121 32.622 32.500 0.001 0.000 0.729 64 K HN 0.093 nan 8.250 nan 0.000 0.446 65 R N 1.673 122.174 120.500 0.003 0.000 2.976 65 R HA -0.060 4.280 4.340 0.000 0.000 0.354 65 R C 0.251 176.553 176.300 0.003 0.000 0.794 65 R CA 0.475 56.577 56.100 0.003 0.000 1.085 65 R CB -0.472 29.830 30.300 0.003 0.000 0.896 65 R HN 0.338 nan 8.270 nan 0.000 0.393 66 G N 1.602 110.403 108.800 0.002 0.000 2.588 66 G HA2 0.320 4.280 3.960 0.000 0.000 0.281 66 G HA3 0.320 4.280 3.960 0.000 0.000 0.281 66 G C 0.220 175.121 174.900 0.002 0.000 1.236 66 G CA -0.600 44.502 45.100 0.002 0.000 0.969 66 G HN 0.625 nan 8.290 nan 0.000 0.504 67 M N -1.230 118.371 119.600 0.002 0.000 2.811 67 M HA -0.270 4.210 4.480 0.000 0.000 0.183 67 M C 1.937 178.238 176.300 0.001 0.000 0.618 67 M CA 1.463 56.764 55.300 0.001 0.000 0.633 67 M CB -1.567 31.034 32.600 0.001 0.000 2.305 67 M HN 0.881 nan 8.290 nan 0.000 0.472 68 Q N -0.999 118.802 119.800 0.001 0.000 2.443 68 Q HA 0.246 4.586 4.340 0.000 0.000 0.213 68 Q C 1.064 177.065 176.000 0.001 0.000 0.982 68 Q CA 1.044 56.848 55.803 0.002 0.000 0.894 68 Q CB 0.072 28.811 28.738 0.003 0.000 0.947 68 Q HN 0.767 nan 8.270 nan 0.000 0.480 69 G N -0.925 107.875 108.800 -0.000 0.000 2.322 69 G HA2 0.400 4.360 3.960 0.000 0.000 0.295 69 G HA3 0.400 4.360 3.960 0.000 0.000 0.295 69 G C -2.141 172.758 174.900 -0.002 0.000 1.369 69 G CA -0.689 44.410 45.100 -0.001 0.000 0.821 69 G HN 0.100 nan 8.290 nan 0.000 0.536 70 Q N -1.397 118.401 119.800 -0.003 0.000 2.617 70 Q HA 0.463 4.803 4.340 0.000 0.000 0.270 70 Q C 0.583 176.581 176.000 -0.004 0.000 0.967 70 Q CA -0.310 55.492 55.803 -0.003 0.000 0.887 70 Q CB 1.622 30.358 28.738 -0.003 0.000 1.516 70 Q HN 0.753 nan 8.270 nan 0.000 0.395 71 V N 2.847 122.759 119.914 -0.003 0.000 2.231 71 V HA -0.203 3.917 4.120 0.000 0.000 0.250 71 V C -0.962 175.129 176.094 -0.005 0.000 1.058 71 V CA 2.500 64.798 62.300 -0.004 0.000 1.022 71 V CB -1.299 30.522 31.823 -0.003 0.000 0.640 71 V HN 0.811 nan 8.190 nan 0.000 0.445 72 P HA 0.159 nan 4.420 nan 0.000 0.223 72 P C 0.811 178.106 177.300 -0.009 0.000 1.151 72 P CA 1.578 64.673 63.100 -0.007 0.000 0.787 72 P CB -0.106 31.589 31.700 -0.008 0.000 0.788 73 G N -0.664 108.131 108.800 -0.009 0.000 2.594 73 G HA2 -0.159 3.801 3.960 0.000 0.000 0.217 73 G HA3 -0.159 3.801 3.960 0.000 0.000 0.217 73 G C -0.859 174.034 174.900 -0.012 0.000 1.163 73 G CA -0.386 44.708 45.100 -0.010 0.000 1.074 73 G HN 0.347 nan 8.290 nan 0.000 0.589 74 E N 0.577 120.767 120.200 -0.016 0.000 2.343 74 E HA 0.552 4.902 4.350 0.000 0.000 0.269 74 E C 0.278 176.863 176.600 -0.025 0.000 1.047 74 E CA -0.536 55.852 56.400 -0.020 0.000 0.874 74 E CB 0.649 30.335 29.700 -0.023 0.000 1.033 74 E HN 0.792 nan 8.360 nan 0.000 0.409 75 I N 1.291 121.845 120.570 -0.026 0.000 2.353 75 I HA 0.364 4.534 4.170 0.000 0.000 0.293 75 I C -0.008 176.080 176.117 -0.048 0.000 0.992 75 I CA -1.087 60.195 61.300 -0.030 0.000 1.268 75 I CB 0.964 38.952 38.000 -0.021 0.000 1.387 75 I HN 0.214 nan 8.210 nan 0.000 0.478 76 K N 6.763 127.126 120.400 -0.061 0.000 2.294 76 K HA 0.292 4.612 4.320 0.000 0.000 0.288 76 K C -0.396 176.136 176.600 -0.114 0.000 1.072 76 K CA 0.079 56.306 56.287 -0.101 0.000 0.960 76 K CB 0.057 32.493 32.500 -0.106 0.000 1.043 76 K HN 0.838 nan 8.250 nan 0.000 0.455 77 R N 3.184 123.608 120.500 -0.127 0.000 2.744 77 R HA 0.577 4.917 4.340 0.000 0.000 0.279 77 R C -2.547 173.656 176.300 -0.163 0.000 0.977 77 R CA -2.283 53.755 56.100 -0.103 0.000 0.906 77 R CB 0.415 30.698 30.300 -0.029 0.000 1.197 77 R HN 0.229 nan 8.270 nan 0.000 0.463 78 P HA 0.076 nan 4.420 nan 0.000 0.264 78 P C -0.962 176.313 177.300 -0.041 0.000 1.193 78 P CA -0.169 62.875 63.100 -0.094 0.000 0.763 78 P CB 0.509 32.263 31.700 0.089 0.000 0.810 79 R N 2.940 123.398 120.500 -0.070 0.000 2.229 79 R HA 0.346 4.686 4.340 0.000 0.000 0.332 79 R C -0.631 175.602 176.300 -0.111 0.000 0.989 79 R CA -0.463 55.622 56.100 -0.025 0.000 0.842 79 R CB 0.549 30.841 30.300 -0.014 0.000 1.119 79 R HN 0.477 nan 8.270 nan 0.000 0.456 80 Y N 1.718 122.033 120.300 0.026 0.000 2.350 80 Y HA 0.107 4.657 4.550 -0.000 0.000 0.340 80 Y C 0.521 176.422 175.900 0.001 0.000 1.006 80 Y CA -0.463 57.640 58.100 0.006 0.000 1.166 80 Y CB 1.435 39.901 38.460 0.011 0.000 1.168 80 Y HN 0.417 nan 8.280 nan 0.000 0.502 81 Q N 2.816 122.675 119.800 0.098 0.000 2.322 81 Q HA 0.392 4.732 4.340 0.000 0.000 0.256 81 Q C 0.112 176.153 176.000 0.068 0.000 0.960 81 Q CA -0.416 55.425 55.803 0.063 0.000 0.934 81 Q CB 0.976 29.728 28.738 0.023 0.000 1.200 81 Q HN 0.859 nan 8.270 nan 0.000 0.435 82 G N 3.032 111.866 108.800 0.058 0.000 2.346 82 G HA2 0.325 4.285 3.960 0.000 0.000 0.275 82 G HA3 0.325 4.285 3.960 0.000 0.000 0.275 82 G C -0.972 173.944 174.900 0.028 0.000 1.190 82 G CA -0.227 44.896 45.100 0.039 0.000 1.015 82 G HN 0.592 nan 8.290 nan 0.000 0.441 83 V N 4.780 124.705 119.914 0.019 0.000 2.376 83 V HA 0.371 4.491 4.120 0.000 0.000 0.287 83 V C -0.244 175.856 176.094 0.011 0.000 1.015 83 V CA -1.444 60.868 62.300 0.020 0.000 0.834 83 V CB 1.165 33.003 31.823 0.025 0.000 1.001 83 V HN 0.666 nan 8.190 nan 0.000 0.428 84 N N 4.439 123.150 118.700 0.019 0.000 2.518 84 N HA 0.180 4.920 4.740 0.000 0.000 0.266 84 N C 1.096 176.614 175.510 0.013 0.000 1.196 84 N CA 0.082 53.141 53.050 0.015 0.000 0.947 84 N CB 1.626 40.124 38.487 0.018 0.000 1.098 84 N HN 0.916 nan 8.380 nan 0.000 0.450 85 L N 1.942 123.168 121.223 0.004 0.000 2.610 85 L HA 0.058 4.398 4.340 0.000 0.000 0.232 85 L C 1.786 178.651 176.870 -0.009 0.000 1.149 85 L CA 0.481 55.316 54.840 -0.007 0.000 0.872 85 L CB -0.130 41.926 42.059 -0.005 0.000 0.992 85 L HN 0.483 nan 8.230 nan 0.000 0.447 86 K N -0.489 119.914 120.400 0.006 0.000 2.031 86 K HA -0.094 4.226 4.320 0.000 0.000 0.205 86 K C 1.099 177.711 176.600 0.020 0.000 1.049 86 K CA 1.384 57.677 56.287 0.009 0.000 0.939 86 K CB -0.334 32.175 32.500 0.014 0.000 0.717 86 K HN 0.149 nan 8.250 nan 0.000 0.438 87 D N 0.798 121.222 120.400 0.040 0.000 2.269 87 D HA -0.061 4.579 4.640 0.000 0.000 0.208 87 D C 1.809 178.178 176.300 0.115 0.000 0.963 87 D CA 0.461 54.510 54.000 0.081 0.000 0.864 87 D CB 0.023 40.876 40.800 0.088 0.000 0.936 87 D HN 0.110 nan 8.370 nan 0.000 0.505 88 L N 0.895 122.141 121.223 0.038 0.000 2.093 88 L HA -0.006 4.334 4.340 0.000 0.000 0.208 88 L C 2.069 178.767 176.870 -0.287 0.000 1.085 88 L CA 1.281 56.074 54.840 -0.079 0.000 0.755 88 L CB -0.506 41.508 42.059 -0.076 0.000 0.904 88 L HN -0.057 nan 8.230 nan 0.000 0.435 89 A N -0.764 121.969 122.820 -0.146 0.000 2.121 89 A HA -0.181 4.139 4.320 0.000 0.000 0.218 89 A C 2.394 179.911 177.584 -0.111 0.000 1.154 89 A CA 1.227 53.177 52.037 -0.146 0.000 0.679 89 A CB -0.623 18.335 19.000 -0.069 0.000 0.795 89 A HN 0.492 nan 8.150 nan 0.000 0.458 90 R N -0.297 120.189 120.500 -0.023 0.000 2.122 90 R HA -0.157 4.183 4.340 0.000 0.000 0.236 90 R C 0.756 177.134 176.300 0.130 0.000 1.129 90 R CA 1.897 58.051 56.100 0.090 0.000 0.925 90 R CB -0.479 29.937 30.300 0.193 0.000 0.850 90 R HN 0.547 nan 8.270 nan 0.000 0.431 91 F N -0.385 119.568 119.950 0.004 0.000 2.380 91 F HA 0.575 5.102 4.527 -0.000 0.000 0.319 91 F C -0.445 175.358 175.800 0.006 0.000 1.113 91 F CA -1.342 56.660 58.000 0.004 0.000 1.056 91 F CB 0.638 39.640 39.000 0.003 0.000 1.289 91 F HN -0.101 nan 8.300 nan 0.000 0.515 92 E N -0.382 119.823 120.200 0.008 0.000 2.331 92 E HA 0.547 4.897 4.350 0.000 0.000 0.275 92 E C -0.269 176.338 176.600 0.012 0.000 0.895 92 E CA -0.170 56.176 56.400 -0.090 0.000 0.753 92 E CB 1.862 31.532 29.700 -0.051 0.000 1.216 92 E HN 0.992 nan 8.360 nan 0.000 0.434 93 G N 3.672 112.459 108.800 -0.022 0.000 2.467 93 G HA2 -0.045 3.915 3.960 0.000 0.000 0.103 93 G HA3 -0.045 3.915 3.960 0.000 0.000 0.103 93 G C -0.748 174.159 174.900 0.012 0.000 1.456 93 G CA 0.073 45.188 45.100 0.024 0.000 1.071 93 G HN 0.397 nan 8.290 nan 0.000 0.307 94 E N 0.817 121.041 120.200 0.039 0.000 2.646 94 E HA 0.422 4.772 4.350 0.000 0.000 0.336 94 E C -0.499 176.141 176.600 0.066 0.000 1.027 94 E CA -0.534 55.886 56.400 0.033 0.000 0.765 94 E CB 1.448 31.168 29.700 0.034 0.000 1.545 94 E HN 0.820 nan 8.360 nan 0.000 0.382 95 V N 1.819 121.759 119.914 0.042 0.000 2.479 95 V HA 0.563 4.683 4.120 0.000 0.000 0.281 95 V C 0.150 176.288 176.094 0.074 0.000 1.031 95 V CA 0.399 62.758 62.300 0.099 0.000 1.038 95 V CB 0.369 32.202 31.823 0.017 0.000 0.981 95 V HN 0.593 nan 8.190 nan 0.000 0.478 96 T N 1.928 116.534 114.554 0.087 0.000 2.901 96 T HA 0.644 4.994 4.350 0.000 0.000 0.293 96 T C -2.152 172.577 174.700 0.048 0.000 1.084 96 T CA -1.894 60.232 62.100 0.043 0.000 1.008 96 T CB 2.073 70.958 68.868 0.027 0.000 1.170 96 T HN 0.323 nan 8.240 nan 0.000 0.509 97 P HA -0.097 nan 4.420 nan 0.000 0.217 97 P C 1.381 178.700 177.300 0.032 0.000 1.148 97 P CA 1.138 64.267 63.100 0.049 0.000 0.828 97 P CB 0.125 31.880 31.700 0.091 0.000 0.783 98 E N -0.368 119.847 120.200 0.024 0.000 2.058 98 E HA -0.194 4.156 4.350 0.000 0.000 0.194 98 E C 1.668 178.272 176.600 0.006 0.000 0.997 98 E CA 1.426 57.834 56.400 0.012 0.000 0.801 98 E CB -1.047 28.660 29.700 0.011 0.000 0.746 98 E HN 0.043 nan 8.360 nan 0.000 0.450 99 L N -0.147 121.089 121.223 0.023 0.000 2.072 99 L HA -0.080 4.260 4.340 0.000 0.000 0.205 99 L C 2.206 179.053 176.870 -0.039 0.000 1.079 99 L CA 0.956 55.795 54.840 -0.001 0.000 0.752 99 L CB -0.700 41.402 42.059 0.071 0.000 0.906 99 L HN 0.248 nan 8.230 nan 0.000 0.436 100 L N -1.131 120.104 121.223 0.021 0.000 2.201 100 L HA -0.088 4.252 4.340 0.000 0.000 0.212 100 L C 2.498 179.359 176.870 -0.015 0.000 1.105 100 L CA 1.263 56.113 54.840 0.017 0.000 0.775 100 L CB -1.015 41.085 42.059 0.069 0.000 0.913 100 L HN 0.184 nan 8.230 nan 0.000 0.440 101 V N -0.412 119.494 119.914 -0.013 0.000 2.825 101 V HA -0.102 4.018 4.120 0.000 0.000 0.246 101 V C 2.725 178.800 176.094 -0.032 0.000 1.068 101 V CA 0.881 63.170 62.300 -0.019 0.000 1.088 101 V CB -0.029 31.787 31.823 -0.012 0.000 0.733 101 V HN 0.387 nan 8.190 nan 0.000 0.468 102 R N 0.654 121.130 120.500 -0.040 0.000 2.159 102 R HA 0.066 4.406 4.340 0.000 0.000 0.237 102 R C 0.422 176.682 176.300 -0.067 0.000 1.131 102 R CA 1.336 57.407 56.100 -0.048 0.000 0.982 102 R CB -0.076 30.195 30.300 -0.050 0.000 0.868 102 R HN 0.546 nan 8.270 nan 0.000 0.453 103 A N -1.409 121.356 122.820 -0.091 0.000 2.458 103 A HA 0.511 4.831 4.320 0.000 0.000 0.304 103 A C -0.243 177.261 177.584 -0.133 0.000 1.026 103 A CA -0.341 51.631 52.037 -0.107 0.000 1.021 103 A CB 0.763 19.684 19.000 -0.130 0.000 1.479 103 A HN 0.394 nan 8.150 nan 0.000 0.385 104 G N 0.392 109.144 108.800 -0.081 0.000 2.294 104 G HA2 0.494 4.454 3.960 0.000 0.000 0.061 104 G HA3 0.494 4.454 3.960 0.000 0.000 0.061 104 G C -0.661 174.227 174.900 -0.020 0.000 0.835 104 G CA 0.672 45.737 45.100 -0.059 0.000 1.182 104 G HN 1.859 nan 8.290 nan 0.000 0.449 105 L N -0.218 121.005 121.223 -0.001 0.000 3.483 105 L HA 0.626 4.966 4.340 0.000 0.000 0.327 105 L C 0.981 177.857 176.870 0.010 0.000 1.318 105 L CA -0.298 54.547 54.840 0.009 0.000 0.979 105 L CB 0.013 42.086 42.059 0.022 0.000 1.404 105 L HN 0.391 nan 8.230 nan 0.000 0.615 106 L N 0.460 121.685 121.223 0.004 0.000 2.187 106 L HA 0.247 4.587 4.340 0.000 0.000 0.197 106 L C 0.742 177.610 176.870 -0.004 0.000 1.090 106 L CA 0.707 55.548 54.840 0.001 0.000 0.781 106 L CB 0.069 42.128 42.059 -0.000 0.000 0.956 106 L HN 0.543 nan 8.230 nan 0.000 0.463 107 K N 0.926 121.321 120.400 -0.007 0.000 3.239 107 K HA -0.189 4.131 4.320 0.000 0.000 0.270 107 K C 0.424 177.021 176.600 -0.006 0.000 1.049 107 K CA 0.428 56.710 56.287 -0.007 0.000 0.769 107 K CB -1.071 31.426 32.500 -0.004 0.000 1.305 107 K HN 0.297 nan 8.250 nan 0.000 0.469 108 K N -3.316 117.079 120.400 -0.009 0.000 3.426 108 K HA -0.198 4.122 4.320 0.000 0.000 0.315 108 K C 0.636 177.235 176.600 -0.001 0.000 1.293 108 K CA 1.405 57.689 56.287 -0.006 0.000 0.955 108 K CB -1.985 30.516 32.500 0.002 0.000 1.238 108 K HN 0.707 nan 8.250 nan 0.000 0.441 109 G N 0.804 109.599 108.800 -0.009 0.000 2.265 109 G HA2 0.010 3.970 3.960 0.000 0.000 0.240 109 G HA3 0.010 3.970 3.960 0.000 0.000 0.240 109 G C 0.659 175.536 174.900 -0.038 0.000 1.270 109 G CA 0.142 45.236 45.100 -0.010 0.000 0.901 109 G HN 0.259 nan 8.290 nan 0.000 0.507 110 Y N 2.371 122.565 120.300 -0.177 0.000 2.181 110 Y HA -0.105 4.445 4.550 0.000 0.000 0.284 110 Y C 1.631 177.276 175.900 -0.424 0.000 1.179 110 Y CA 1.759 59.708 58.100 -0.251 0.000 1.179 110 Y CB 0.140 38.450 38.460 -0.251 0.000 0.973 110 Y HN 0.483 nan 8.280 nan 0.000 0.519 111 R N -0.791 119.425 120.500 -0.474 0.000 2.836 111 R HA 0.531 4.871 4.340 0.000 0.000 0.269 111 R C -2.033 174.082 176.300 -0.308 0.000 1.010 111 R CA -0.780 54.841 56.100 -0.799 0.000 0.930 111 R CB 1.545 31.122 30.300 -1.205 0.000 1.218 111 R HN 0.128 nan 8.270 nan 0.000 0.473 112 L N 0.916 122.124 121.223 -0.025 0.000 2.346 112 L HA 0.634 4.974 4.340 0.000 0.000 0.276 112 L C -1.117 175.850 176.870 0.161 0.000 1.006 112 L CA -0.476 54.444 54.840 0.134 0.000 0.817 112 L CB 1.282 43.439 42.059 0.164 0.000 1.272 112 L HN 0.585 nan 8.230 nan 0.000 0.421 113 K N 5.691 126.134 120.400 0.071 0.000 2.740 113 K HA 0.321 4.641 4.320 0.000 0.000 0.246 113 K C -1.109 175.441 176.600 -0.084 0.000 1.021 113 K CA -0.684 55.598 56.287 -0.009 0.000 1.021 113 K CB 0.716 33.274 32.500 0.096 0.000 1.233 113 K HN 0.525 nan 8.250 nan 0.000 0.497 114 I N 2.516 122.959 120.570 -0.211 0.000 2.696 114 I HA 0.443 4.613 4.170 0.000 0.000 0.284 114 I C -0.537 175.533 176.117 -0.079 0.000 1.129 114 I CA -0.373 60.842 61.300 -0.141 0.000 1.410 114 I CB 0.128 38.023 38.000 -0.174 0.000 1.399 114 I HN 0.445 nan 8.210 nan 0.000 0.579 115 L N 2.238 123.447 121.223 -0.022 0.000 3.002 115 L HA 0.985 5.325 4.340 0.000 0.000 0.267 115 L C -0.151 176.727 176.870 0.012 0.000 0.997 115 L CA -0.038 54.806 54.840 0.006 0.000 0.961 115 L CB 0.810 42.872 42.059 0.004 0.000 1.502 115 L HN 1.525 nan 8.230 nan 0.000 0.408 116 G N -0.244 108.567 108.800 0.018 0.000 2.508 116 G HA2 -0.068 3.892 3.960 0.000 0.000 0.220 116 G HA3 -0.068 3.892 3.960 0.000 0.000 0.220 116 G C -0.461 174.447 174.900 0.014 0.000 1.287 116 G CA 0.063 45.172 45.100 0.015 0.000 0.916 116 G HN 1.085 nan 8.290 nan 0.000 0.574 117 E N 0.404 120.611 120.200 0.012 0.000 2.410 117 E HA 0.453 4.803 4.350 0.000 0.000 0.255 117 E C 0.702 177.308 176.600 0.010 0.000 1.194 117 E CA 0.674 57.080 56.400 0.010 0.000 0.955 117 E CB 0.504 30.210 29.700 0.010 0.000 0.988 117 E HN 2.173 nan 8.360 nan 0.000 0.461 118 G N 0.629 109.434 108.800 0.008 0.000 2.497 118 G HA2 -0.105 3.855 3.960 0.000 0.000 0.686 118 G HA3 -0.105 3.855 3.960 0.000 0.000 0.686 118 G C -1.314 173.587 174.900 0.002 0.000 1.288 118 G CA -0.929 44.174 45.100 0.005 0.000 0.899 118 G HN 0.354 nan 8.290 nan 0.000 0.608 119 E N -0.159 120.040 120.200 -0.002 0.000 2.158 119 E HA 0.599 4.949 4.350 0.000 0.000 0.271 119 E C 0.358 176.950 176.600 -0.013 0.000 0.911 119 E CA -0.241 56.156 56.400 -0.005 0.000 0.767 119 E CB 1.930 31.627 29.700 -0.005 0.000 1.120 119 E HN 1.237 nan 8.360 nan 0.000 0.405 120 A N 3.556 126.370 122.820 -0.011 0.000 2.347 120 A HA 0.248 4.568 4.320 0.000 0.000 0.287 120 A C 0.203 177.771 177.584 -0.027 0.000 1.199 120 A CA -0.394 51.632 52.037 -0.018 0.000 0.851 120 A CB 0.072 19.070 19.000 -0.003 0.000 1.118 120 A HN 0.269 nan 8.150 nan 0.000 0.525 121 K N 2.468 122.840 120.400 -0.046 0.000 2.258 121 K HA 0.383 4.703 4.320 0.000 0.000 0.264 121 K C -2.637 173.936 176.600 -0.044 0.000 1.007 121 K CA -1.606 54.651 56.287 -0.050 0.000 0.941 121 K CB 0.103 32.557 32.500 -0.078 0.000 0.966 121 K HN 0.350 nan 8.250 nan 0.000 0.480 122 P HA 0.213 nan 4.420 nan 0.000 0.275 122 P C -1.162 176.118 177.300 -0.033 0.000 1.276 122 P CA -0.129 62.954 63.100 -0.027 0.000 0.782 122 P CB 0.166 31.854 31.700 -0.020 0.000 0.851 123 L N -0.712 120.493 121.223 -0.029 0.000 2.921 123 L HA 0.466 4.806 4.340 0.000 0.000 0.261 123 L C -1.366 175.497 176.870 -0.010 0.000 0.984 123 L CA -1.285 53.539 54.840 -0.027 0.000 0.951 123 L CB 1.462 43.488 42.059 -0.054 0.000 1.495 123 L HN -0.083 nan 8.230 nan 0.000 0.414 124 K N 1.237 121.636 120.400 -0.001 0.000 2.379 124 K HA 0.435 4.755 4.320 0.000 0.000 0.284 124 K C -0.751 175.868 176.600 0.032 0.000 1.044 124 K CA -0.268 56.030 56.287 0.018 0.000 0.974 124 K CB 1.757 34.267 32.500 0.016 0.000 0.962 124 K HN 0.464 nan 8.250 nan 0.000 0.474 125 V N 5.697 125.657 119.914 0.075 0.000 2.284 125 V HA 0.172 4.292 4.120 0.000 0.000 0.274 125 V C -0.679 175.505 176.094 0.150 0.000 1.023 125 V CA -0.725 61.630 62.300 0.091 0.000 0.808 125 V CB 1.184 33.067 31.823 0.101 0.000 1.035 125 V HN 0.407 nan 8.190 nan 0.000 0.445 126 V N 7.426 127.385 119.914 0.075 0.000 2.439 126 V HA 0.744 4.864 4.120 0.000 0.000 0.271 126 V C 0.771 176.839 176.094 -0.044 0.000 1.040 126 V CA 0.793 63.124 62.300 0.052 0.000 1.002 126 V CB 0.367 32.188 31.823 -0.003 0.000 1.000 126 V HN 1.079 nan 8.190 nan 0.000 0.477 127 A N 3.205 125.977 122.820 -0.080 0.000 2.524 127 A HA 0.752 5.072 4.320 0.000 0.000 0.286 127 A C -0.017 177.435 177.584 -0.221 0.000 1.203 127 A CA -0.513 51.371 52.037 -0.256 0.000 0.736 127 A CB 0.994 19.624 19.000 -0.616 0.000 1.322 127 A HN 0.818 nan 8.150 nan 0.000 0.424 128 H N -0.697 118.359 119.070 -0.025 0.000 2.592 128 H HA 0.616 5.172 4.556 0.000 0.000 0.265 128 H C 0.360 175.813 175.328 0.207 0.000 0.955 128 H CA 1.090 57.212 56.048 0.123 0.000 1.175 128 H CB 0.729 30.565 29.762 0.123 0.000 1.433 128 H HN 0.889 nan 8.280 nan 0.000 0.537 129 A N 0.201 123.108 122.820 0.144 0.000 2.594 129 A HA 0.523 4.843 4.320 0.000 0.000 0.296 129 A C -1.805 175.719 177.584 -0.099 0.000 1.056 129 A CA -0.691 51.426 52.037 0.134 0.000 0.693 129 A CB 0.625 19.639 19.000 0.023 0.000 1.278 129 A HN 0.118 nan 8.150 nan 0.000 0.408 130 F N 0.998 120.958 119.950 0.018 0.000 2.540 130 F HA 0.624 5.151 4.527 0.000 0.000 0.317 130 F C 0.948 176.744 175.800 -0.007 0.000 1.104 130 F CA -0.658 57.348 58.000 0.010 0.000 0.913 130 F CB 2.493 41.496 39.000 0.005 0.000 1.170 130 F HN 0.554 nan 8.300 nan 0.000 0.450 131 S N 1.665 117.447 115.700 0.138 0.000 2.572 131 S HA 0.116 4.586 4.470 0.000 0.000 0.279 131 S C 1.259 175.914 174.600 0.092 0.000 1.341 131 S CA -0.507 57.741 58.200 0.079 0.000 1.043 131 S CB 0.908 64.135 63.200 0.045 0.000 0.887 131 S HN 0.623 nan 8.310 nan 0.000 0.516 132 K N 2.205 122.637 120.400 0.054 0.000 2.020 132 K HA -0.068 4.252 4.320 0.000 0.000 0.212 132 K C 2.388 179.010 176.600 0.037 0.000 1.050 132 K CA 1.894 58.204 56.287 0.038 0.000 0.929 132 K CB -0.937 31.575 32.500 0.019 0.000 0.714 132 K HN 0.537 nan 8.250 nan 0.000 0.443 133 S N -0.291 115.429 115.700 0.033 0.000 2.423 133 S HA -0.057 4.413 4.470 0.000 0.000 0.231 133 S C 1.892 176.517 174.600 0.042 0.000 1.014 133 S CA 1.095 59.312 58.200 0.029 0.000 0.965 133 S CB -0.229 62.984 63.200 0.022 0.000 0.785 133 S HN 0.342 nan 8.310 nan 0.000 0.495 134 A N 1.336 124.194 122.820 0.064 0.000 1.970 134 A HA 0.194 4.514 4.320 0.000 0.000 0.216 134 A C 2.092 179.750 177.584 0.123 0.000 1.170 134 A CA 0.793 52.883 52.037 0.088 0.000 0.645 134 A CB -0.605 18.455 19.000 0.099 0.000 0.816 134 A HN 0.538 nan 8.150 nan 0.000 0.447 135 L N -0.092 121.204 121.223 0.121 0.000 2.201 135 L HA -0.104 4.236 4.340 0.000 0.000 0.212 135 L C 2.004 178.887 176.870 0.022 0.000 1.105 135 L CA 1.700 56.581 54.840 0.069 0.000 0.775 135 L CB -0.762 41.299 42.059 0.005 0.000 0.913 135 L HN 0.410 nan 8.230 nan 0.000 0.440 136 E N 0.117 120.331 120.200 0.024 0.000 2.047 136 E HA -0.173 4.177 4.350 0.000 0.000 0.191 136 E C 2.033 178.639 176.600 0.011 0.000 0.987 136 E CA 0.744 57.149 56.400 0.009 0.000 0.799 136 E CB -0.151 29.555 29.700 0.009 0.000 0.752 136 E HN 0.379 nan 8.360 nan 0.000 0.449 137 K N 0.970 121.383 120.400 0.022 0.000 2.063 137 K HA -0.131 4.189 4.320 0.000 0.000 0.208 137 K C 2.429 179.038 176.600 0.015 0.000 1.048 137 K CA 1.048 57.345 56.287 0.017 0.000 0.928 137 K CB -0.599 31.913 32.500 0.021 0.000 0.713 137 K HN 0.213 nan 8.250 nan 0.000 0.442 138 L N -0.628 120.613 121.223 0.030 0.000 2.179 138 L HA 0.134 4.474 4.340 0.000 0.000 0.208 138 L C 2.233 179.105 176.870 0.004 0.000 1.096 138 L CA 1.414 56.270 54.840 0.027 0.000 0.779 138 L CB -0.486 41.616 42.059 0.071 0.000 0.922 138 L HN -0.114 nan 8.230 nan 0.000 0.443 139 K N 0.772 121.168 120.400 -0.007 0.000 2.097 139 K HA 0.010 4.330 4.320 0.000 0.000 0.206 139 K C 1.812 178.402 176.600 -0.018 0.000 1.049 139 K CA 1.079 57.351 56.287 -0.025 0.000 0.933 139 K CB -0.203 32.277 32.500 -0.034 0.000 0.717 139 K HN 0.504 nan 8.250 nan 0.000 0.442 140 A N 0.035 122.849 122.820 -0.010 0.000 2.250 140 A HA 0.277 4.597 4.320 0.000 0.000 0.208 140 A C 0.317 177.895 177.584 -0.009 0.000 1.254 140 A CA 0.823 52.854 52.037 -0.009 0.000 0.858 140 A CB -0.229 18.768 19.000 -0.006 0.000 0.820 140 A HN 0.295 nan 8.150 nan 0.000 0.484 141 A N -2.019 120.795 122.820 -0.011 0.000 1.888 141 A HA 0.507 4.827 4.320 0.000 0.000 0.234 141 A C 0.250 177.826 177.584 -0.012 0.000 2.715 141 A CA 0.333 52.363 52.037 -0.012 0.000 2.097 141 A CB -0.681 18.312 19.000 -0.011 0.000 0.367 141 A HN 2.069 nan 8.150 nan 0.000 0.946 142 G N -1.038 107.755 108.800 -0.013 0.000 2.315 142 G HA2 0.660 4.620 3.960 0.000 0.000 0.294 142 G HA3 0.660 4.620 3.960 0.000 0.000 0.294 142 G C -0.131 174.759 174.900 -0.016 0.000 1.300 142 G CA 0.301 45.394 45.100 -0.011 0.000 0.843 142 G HN 1.635 nan 8.290 nan 0.000 0.527 143 G N -0.990 107.804 108.800 -0.011 0.000 2.417 143 G HA2 0.627 4.587 3.960 0.000 0.000 0.334 143 G HA3 0.627 4.587 3.960 0.000 0.000 0.334 143 G C -0.206 174.678 174.900 -0.027 0.000 1.150 143 G CA -0.151 44.935 45.100 -0.023 0.000 0.923 143 G HN 0.939 nan 8.290 nan 0.000 0.485 144 E N 1.069 121.209 120.200 -0.100 0.000 2.561 144 E HA 0.365 4.715 4.350 0.000 0.000 0.225 144 E C -2.544 173.936 176.600 -0.200 0.000 1.035 144 E CA -1.753 54.501 56.400 -0.242 0.000 0.904 144 E CB 1.194 30.615 29.700 -0.465 0.000 1.291 144 E HN 0.118 nan 8.360 nan 0.000 0.444 145 P HA 0.018 nan 4.420 nan 0.000 0.277 145 P C -0.025 177.377 177.300 0.169 0.000 1.354 145 P CA -0.335 62.798 63.100 0.055 0.000 0.891 145 P CB 1.013 32.759 31.700 0.076 0.000 1.058 146 V N 4.484 124.442 119.914 0.073 0.000 3.766 146 V HA 0.038 4.158 4.120 0.000 0.000 0.286 146 V C 0.997 177.155 176.094 0.106 0.000 1.055 146 V CA -0.165 62.247 62.300 0.186 0.000 1.060 146 V CB 0.239 32.103 31.823 0.069 0.000 1.210 146 V HN 0.356 nan 8.190 nan 0.000 0.457 147 L N 1.914 123.182 121.223 0.076 0.000 2.671 147 L HA 0.354 4.694 4.340 0.000 0.000 0.188 147 L C 0.801 177.654 176.870 -0.029 0.000 1.165 147 L CA 0.100 54.892 54.840 -0.080 0.000 0.926 147 L CB -1.245 40.818 42.059 0.006 0.000 1.664 147 L HN 0.560 nan 8.230 nan 0.000 0.512 148 L N -2.344 118.868 121.223 -0.018 0.000 2.718 148 L HA 0.436 4.776 4.340 0.000 0.000 0.152 148 L C 1.026 177.926 176.870 0.051 0.000 1.375 148 L CA 0.408 55.260 54.840 0.020 0.000 2.008 148 L CB -0.886 41.192 42.059 0.031 0.000 2.549 148 L HN 0.899 nan 8.230 nan 0.000 0.557 149 E N -1.587 118.645 120.200 0.054 0.000 2.094 149 E HA 0.311 4.661 4.350 0.000 0.000 0.254 149 E C 0.285 176.917 176.600 0.054 0.000 1.086 149 E CA 0.543 56.978 56.400 0.059 0.000 1.741 149 E CB -0.463 29.263 29.700 0.044 0.000 3.572 149 E HN 0.866 nan 8.360 nan 0.000 0.995 150 A N 0.000 122.845 122.820 0.042 0.000 2.254 150 A HA 0.000 4.320 4.320 0.000 0.000 0.244 150 A CA 0.000 52.060 52.037 0.039 0.000 0.836 150 A CB 0.000 19.017 19.000 0.029 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486