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 3kiy_1_P DATA FIRST_RESID 5 DATA SEQUENCE DLRPNPGANK RRKRVGRGPG SGHGKTATRG HKGQKSRSGG LKDPRRFEGG DATA SEQUENCE RSTTLMRLPK RGMQGQVPGE IKRPRYQGVN LKDLARFEGE VTPELLVRAG DATA SEQUENCE LLKKGYRLKI LGEGEAKPLK VVAHAFSKSA LEKLKAAGGE PVLLEA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.300 176.300 -0.000 0.000 2.045 5 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 5 D CB 0.000 40.800 40.800 0.000 0.000 0.688 6 L N 1.354 122.576 121.223 -0.000 0.000 2.671 6 L HA 0.616 4.956 4.340 -0.000 0.000 0.188 6 L C 1.515 178.385 176.870 -0.000 0.000 1.165 6 L CA -0.867 53.973 54.840 -0.000 0.000 0.926 6 L CB 0.259 42.317 42.059 -0.000 0.000 1.664 6 L HN 0.206 nan 8.230 nan 0.000 0.512 7 R N -0.062 120.438 120.500 -0.000 0.000 2.103 7 R HA 0.165 4.505 4.340 -0.000 0.000 0.212 7 R C -1.305 174.995 176.300 -0.001 0.000 1.107 7 R CA 0.331 56.431 56.100 -0.001 0.000 1.025 7 R CB -1.656 28.644 30.300 -0.001 0.000 0.929 7 R HN 0.545 nan 8.270 nan 0.000 0.456 8 P HA 0.130 nan 4.420 nan 0.000 0.249 8 P C -0.699 176.601 177.300 -0.001 0.000 1.686 8 P CA 0.501 63.601 63.100 -0.001 0.000 0.873 8 P CB -0.093 31.606 31.700 -0.001 0.000 1.828 9 N N 0.714 119.414 118.700 -0.001 0.000 3.013 9 N HA 0.080 4.820 4.740 -0.000 0.000 0.250 9 N C -1.007 174.503 175.510 -0.001 0.000 0.997 9 N CA 0.250 53.300 53.050 -0.001 0.000 1.052 9 N CB -1.294 37.192 38.487 -0.001 0.000 1.663 9 N HN 0.029 nan 8.380 nan 0.000 0.641 10 P HA -0.217 nan 4.420 nan 0.000 0.228 10 P C 0.442 177.742 177.300 -0.001 0.000 1.153 10 P CA 1.565 64.665 63.100 -0.000 0.000 0.897 10 P CB -0.703 30.997 31.700 -0.000 0.000 0.782 11 G N 1.050 109.850 108.800 -0.001 0.000 2.938 11 G HA2 0.008 3.968 3.960 -0.000 0.000 0.324 11 G HA3 0.008 3.968 3.960 -0.000 0.000 0.324 11 G C 0.480 175.380 174.900 -0.001 0.000 0.220 11 G CA 0.175 45.274 45.100 -0.001 0.000 1.222 11 G HN 0.640 nan 8.290 nan 0.000 0.274 12 A N 3.132 125.951 122.820 -0.001 0.000 2.587 12 A HA 0.306 4.626 4.320 -0.000 0.000 0.235 12 A C 1.058 178.642 177.584 -0.001 0.000 1.044 12 A CA 0.600 52.637 52.037 -0.001 0.000 0.754 12 A CB 0.003 19.003 19.000 -0.001 0.000 0.968 12 A HN 1.217 nan 8.150 nan 0.000 0.509 13 N N 1.651 120.351 118.700 -0.000 0.000 2.434 13 N HA 0.317 5.057 4.740 -0.000 0.000 0.266 13 N C 0.567 176.077 175.510 -0.000 0.000 1.223 13 N CA -0.308 52.742 53.050 -0.000 0.000 0.972 13 N CB 0.733 39.220 38.487 0.000 0.000 1.207 13 N HN 0.688 nan 8.380 nan 0.000 0.525 14 K N -0.384 120.016 120.400 -0.000 0.000 6.552 14 K HA -0.324 3.996 4.320 -0.000 0.000 0.431 14 K C -0.298 176.301 176.600 -0.001 0.000 0.629 14 K CA 2.137 58.424 56.287 -0.000 0.000 1.394 14 K CB -0.675 31.825 32.500 0.000 0.000 0.877 14 K HN 0.709 nan 8.250 nan 0.000 0.885 15 R N 1.067 121.567 120.500 -0.000 0.000 2.358 15 R HA 0.186 4.526 4.340 -0.000 0.000 0.309 15 R C 0.634 176.934 176.300 0.000 0.000 1.026 15 R CA -0.379 55.721 56.100 0.000 0.000 0.909 15 R CB 1.392 31.692 30.300 0.001 0.000 1.153 15 R HN 0.364 nan 8.270 nan 0.000 0.515 16 R N 1.786 122.286 120.500 -0.001 0.000 2.194 16 R HA 0.090 4.430 4.340 -0.000 0.000 0.194 16 R C 0.706 177.005 176.300 -0.001 0.000 0.985 16 R CA 0.277 56.376 56.100 -0.001 0.000 1.104 16 R CB -0.157 30.142 30.300 -0.001 0.000 1.092 16 R HN 0.376 nan 8.270 nan 0.000 0.555 17 K N 1.369 121.768 120.400 -0.002 0.000 3.273 17 K HA -0.277 4.042 4.320 -0.000 0.000 0.262 17 K C 0.316 176.914 176.600 -0.002 0.000 0.850 17 K CA 0.511 56.796 56.287 -0.003 0.000 0.626 17 K CB -0.350 32.148 32.500 -0.002 0.000 1.488 17 K HN 0.254 nan 8.250 nan 0.000 0.469 18 R N 0.461 120.959 120.500 -0.002 0.000 2.226 18 R HA -0.121 4.219 4.340 -0.000 0.000 0.246 18 R C 0.841 177.139 176.300 -0.003 0.000 1.161 18 R CA 1.382 57.481 56.100 -0.002 0.000 0.997 18 R CB -0.783 29.515 30.300 -0.002 0.000 0.870 18 R HN 0.476 nan 8.270 nan 0.000 0.465 19 V N 0.303 120.214 119.914 -0.005 0.000 2.596 19 V HA 0.070 4.190 4.120 -0.000 0.000 0.260 19 V C 0.917 177.007 176.094 -0.006 0.000 0.968 19 V CA 0.098 62.394 62.300 -0.007 0.000 1.172 19 V CB -0.835 30.983 31.823 -0.009 0.000 1.014 19 V HN 0.163 nan 8.190 nan 0.000 0.468 20 G N 4.291 113.088 108.800 -0.006 0.000 2.651 20 G HA2 0.282 4.242 3.960 -0.000 0.000 0.260 20 G HA3 0.282 4.242 3.960 -0.000 0.000 0.260 20 G C 0.103 174.997 174.900 -0.009 0.000 1.216 20 G CA -0.893 44.204 45.100 -0.005 0.000 0.913 20 G HN 0.990 nan 8.290 nan 0.000 0.535 21 R N 0.332 120.826 120.500 -0.010 0.000 2.220 21 R HA 0.358 4.698 4.340 -0.000 0.000 0.340 21 R C 0.088 176.376 176.300 -0.019 0.000 1.076 21 R CA -0.218 55.871 56.100 -0.018 0.000 0.920 21 R CB 0.012 30.297 30.300 -0.023 0.000 1.062 21 R HN 0.472 nan 8.270 nan 0.000 0.469 22 G N 5.176 113.965 108.800 -0.018 0.000 2.347 22 G HA2 0.422 4.382 3.960 -0.000 0.000 0.314 22 G HA3 0.422 4.382 3.960 -0.000 0.000 0.314 22 G C -2.596 172.293 174.900 -0.018 0.000 1.126 22 G CA -1.165 43.925 45.100 -0.016 0.000 0.929 22 G HN 0.477 nan 8.290 nan 0.000 0.441 23 P HA 0.601 nan 4.420 nan 0.000 0.303 23 P C -0.063 177.231 177.300 -0.010 0.000 1.370 23 P CA -0.277 62.812 63.100 -0.019 0.000 0.854 23 P CB 1.832 33.514 31.700 -0.031 0.000 0.946 24 G N 1.344 110.142 108.800 -0.004 0.000 2.225 24 G HA2 0.419 4.379 3.960 -0.000 0.000 0.184 24 G HA3 0.419 4.379 3.960 -0.000 0.000 0.184 24 G C -0.583 174.320 174.900 0.004 0.000 2.549 24 G CA 0.058 45.158 45.100 -0.000 0.000 0.925 24 G HN 0.710 nan 8.290 nan 0.000 0.550 25 S N -0.257 115.449 115.700 0.011 0.000 2.721 25 S HA 0.783 5.253 4.470 -0.000 0.000 0.283 25 S C 0.825 175.442 174.600 0.028 0.000 1.220 25 S CA 0.266 58.478 58.200 0.020 0.000 1.138 25 S CB 0.832 64.047 63.200 0.026 0.000 1.284 25 S HN 1.821 nan 8.310 nan 0.000 0.459 26 G N -0.580 108.248 108.800 0.047 0.000 2.815 26 G HA2 0.349 4.309 3.960 -0.000 0.000 0.215 26 G HA3 0.349 4.309 3.960 -0.000 0.000 0.215 26 G C -0.083 174.866 174.900 0.081 0.000 1.054 26 G CA 0.107 45.234 45.100 0.045 0.000 0.832 26 G HN 0.964 nan 8.290 nan 0.000 0.557 27 H N -1.111 117.954 119.070 -0.009 0.000 3.078 27 H HA 0.513 5.069 4.556 -0.000 0.000 0.319 27 H C 0.487 175.807 175.328 -0.012 0.000 0.995 27 H CA -0.113 55.929 56.048 -0.009 0.000 1.417 27 H CB 0.908 30.666 29.762 -0.007 0.000 1.598 27 H HN 0.324 nan 8.280 nan 0.000 0.515 28 G N 3.714 112.697 108.800 0.305 0.000 1.930 28 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.054 28 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.054 28 G C -1.292 173.650 174.900 0.069 0.000 0.902 28 G CA -0.842 44.347 45.100 0.149 0.000 1.168 28 G HN 0.351 nan 8.290 nan 0.000 0.383 29 K N 2.624 123.037 120.400 0.022 0.000 2.385 29 K HA 0.625 4.945 4.320 -0.000 0.000 0.229 29 K C 0.348 176.945 176.600 -0.005 0.000 1.089 29 K CA -0.023 56.257 56.287 -0.012 0.000 1.060 29 K CB 0.769 33.242 32.500 -0.045 0.000 1.698 29 K HN 0.512 nan 8.250 nan 0.000 0.469 30 T N -0.038 114.519 114.554 0.005 0.000 2.753 30 T HA 0.236 4.585 4.350 -0.000 0.000 0.309 30 T C 1.700 176.399 174.700 -0.002 0.000 1.043 30 T CA -0.060 62.043 62.100 0.005 0.000 0.964 30 T CB 0.502 69.374 68.868 0.006 0.000 1.206 30 T HN 0.460 nan 8.240 nan 0.000 0.528 31 A N 0.686 123.506 122.820 -0.000 0.000 1.427 31 A HA -0.365 3.955 4.320 -0.000 0.000 0.358 31 A C 2.168 179.752 177.584 0.001 0.000 4.485 31 A CA 3.780 55.817 52.037 -0.000 0.000 0.961 31 A CB -2.552 16.448 19.000 -0.001 0.000 0.690 31 A HN 0.993 nan 8.150 nan 0.000 0.545 32 T N -3.555 111.000 114.554 0.001 0.000 2.978 32 T HA 0.346 4.696 4.350 -0.000 0.000 0.262 32 T C 0.793 175.494 174.700 0.002 0.000 1.063 32 T CA 1.297 63.400 62.100 0.005 0.000 1.140 32 T CB -0.024 68.851 68.868 0.012 0.000 0.886 32 T HN 1.500 nan 8.240 nan 0.000 0.470 33 R N 0.012 120.504 120.500 -0.012 0.000 3.120 33 R HA 0.038 4.378 4.340 -0.000 0.000 0.381 33 R C 0.071 176.329 176.300 -0.070 0.000 1.157 33 R CA 0.388 56.469 56.100 -0.032 0.000 1.130 33 R CB -1.328 28.962 30.300 -0.018 0.000 2.812 33 R HN 0.610 nan 8.270 nan 0.000 0.588 34 G N 3.595 112.305 108.800 -0.149 0.000 2.134 34 G HA2 0.194 4.154 3.960 -0.000 0.000 0.246 34 G HA3 0.194 4.154 3.960 -0.000 0.000 0.246 34 G C -0.160 174.528 174.900 -0.354 0.000 1.024 34 G CA 1.244 46.122 45.100 -0.370 0.000 0.895 34 G HN 1.037 nan 8.290 nan 0.000 0.420 35 H N 0.670 119.745 119.070 0.008 0.000 1.455 35 H HA -0.213 4.343 4.556 -0.000 0.000 0.091 35 H C 1.025 176.355 175.328 0.005 0.000 1.628 35 H CA 0.823 56.874 56.048 0.006 0.000 1.900 35 H CB -0.963 28.803 29.762 0.006 0.000 2.255 35 H HN 1.105 nan 8.280 nan 0.000 0.961 36 K N -1.875 118.621 120.400 0.160 0.000 1.292 36 K HA -0.071 4.249 4.320 -0.000 0.000 0.815 36 K C 0.920 177.551 176.600 0.052 0.000 2.082 36 K CA 1.518 57.852 56.287 0.079 0.000 1.348 36 K CB -1.701 30.837 32.500 0.065 0.000 2.536 36 K HN 1.749 nan 8.250 nan 0.000 0.273 37 G N 0.043 108.862 108.800 0.032 0.000 2.205 37 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.180 37 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.180 37 G C 0.379 175.288 174.900 0.016 0.000 1.004 37 G CA 1.048 46.162 45.100 0.022 0.000 0.670 37 G HN 0.720 nan 8.290 nan 0.000 0.496 38 Q N -1.545 118.264 119.800 0.016 0.000 2.345 38 Q HA 0.792 5.132 4.340 -0.000 0.000 0.176 38 Q C 0.264 176.268 176.000 0.007 0.000 0.723 38 Q CA 0.017 55.826 55.803 0.010 0.000 0.743 38 Q CB 0.788 29.532 28.738 0.009 0.000 1.260 38 Q HN 0.094 nan 8.270 nan 0.000 0.535 39 K N -0.761 119.643 120.400 0.006 0.000 2.927 39 K HA 0.120 4.440 4.320 -0.000 0.000 0.305 39 K C -1.258 175.343 176.600 0.001 0.000 1.129 39 K CA 0.578 56.867 56.287 0.003 0.000 0.898 39 K CB 1.196 33.696 32.500 0.000 0.000 1.401 39 K HN 0.474 nan 8.250 nan 0.000 0.372 40 S N 1.312 117.012 115.700 -0.001 0.000 3.576 40 S HA -0.128 4.342 4.470 -0.000 0.000 0.294 40 S C -0.767 173.833 174.600 0.001 0.000 1.224 40 S CA 1.170 59.367 58.200 -0.004 0.000 0.866 40 S CB -0.571 62.624 63.200 -0.009 0.000 1.017 40 S HN 0.421 nan 8.310 nan 0.000 0.597 41 R N 1.134 121.638 120.500 0.007 0.000 2.651 41 R HA 0.551 4.891 4.340 -0.000 0.000 0.282 41 R C 0.265 176.573 176.300 0.013 0.000 1.565 41 R CA 0.111 56.220 56.100 0.016 0.000 1.661 41 R CB 0.539 30.853 30.300 0.024 0.000 1.189 41 R HN 0.301 nan 8.270 nan 0.000 0.621 42 S N -1.071 114.634 115.700 0.008 0.000 3.669 42 S HA 0.249 4.719 4.470 -0.000 0.000 0.171 42 S C 1.317 175.921 174.600 0.006 0.000 0.855 42 S CA 0.321 58.524 58.200 0.005 0.000 1.037 42 S CB 0.175 63.375 63.200 0.000 0.000 1.477 42 S HN 0.483 nan 8.310 nan 0.000 0.854 43 G N 0.110 108.911 108.800 0.002 0.000 2.939 43 G HA2 0.575 4.535 3.960 -0.000 0.000 0.216 43 G HA3 0.575 4.535 3.960 -0.000 0.000 0.216 43 G C 0.355 175.257 174.900 0.004 0.000 1.125 43 G CA 0.347 45.449 45.100 0.003 0.000 0.766 43 G HN 0.957 nan 8.290 nan 0.000 0.541 44 G N -0.983 107.818 108.800 0.002 0.000 2.320 44 G HA2 0.393 4.353 3.960 -0.000 0.000 0.297 44 G HA3 0.393 4.353 3.960 -0.000 0.000 0.297 44 G C -2.177 172.720 174.900 -0.005 0.000 1.344 44 G CA -0.722 44.379 45.100 0.002 0.000 0.851 44 G HN 0.482 nan 8.290 nan 0.000 0.567 45 L N -0.274 120.946 121.223 -0.004 0.000 2.371 45 L HA 0.612 4.952 4.340 -0.000 0.000 0.262 45 L C 1.518 178.378 176.870 -0.017 0.000 1.006 45 L CA -0.949 53.883 54.840 -0.013 0.000 0.818 45 L CB 2.060 44.116 42.059 -0.005 0.000 1.354 45 L HN 0.707 nan 8.230 nan 0.000 0.415 46 K N 0.695 121.067 120.400 -0.046 0.000 2.049 46 K HA -0.222 4.098 4.320 -0.000 0.000 0.219 46 K C 0.803 177.415 176.600 0.020 0.000 1.056 46 K CA 2.667 58.902 56.287 -0.085 0.000 0.946 46 K CB -0.006 32.391 32.500 -0.171 0.000 0.723 46 K HN 0.790 nan 8.250 nan 0.000 0.453 47 D N -3.640 116.805 120.400 0.075 0.000 2.573 47 D HA 0.064 4.704 4.640 -0.000 0.000 0.118 47 D C -1.432 174.917 176.300 0.082 0.000 1.480 47 D CA 0.217 54.298 54.000 0.135 0.000 1.470 47 D CB -0.258 40.716 40.800 0.291 0.000 2.083 47 D HN 0.150 nan 8.370 nan 0.000 0.220 48 P HA 0.246 nan 4.420 nan 0.000 0.210 48 P C 0.946 178.305 177.300 0.099 0.000 1.130 48 P CA 0.325 63.485 63.100 0.100 0.000 0.905 48 P CB 1.423 33.157 31.700 0.055 0.000 0.774 49 R N 0.048 120.578 120.500 0.049 0.000 3.649 49 R HA -0.302 4.038 4.340 -0.000 0.000 0.501 49 R C 2.362 178.666 176.300 0.006 0.000 0.270 49 R CA 3.148 59.259 56.100 0.019 0.000 1.034 49 R CB -1.630 28.674 30.300 0.007 0.000 0.713 49 R HN 0.344 nan 8.270 nan 0.000 0.438 50 R N 0.149 120.628 120.500 -0.034 0.000 2.075 50 R HA 0.079 4.419 4.340 -0.000 0.000 0.226 50 R C 1.037 177.309 176.300 -0.047 0.000 1.114 50 R CA 0.805 56.844 56.100 -0.102 0.000 0.972 50 R CB -0.405 29.743 30.300 -0.254 0.000 0.869 50 R HN 0.061 nan 8.270 nan 0.000 0.437 51 F N 2.171 122.119 119.950 -0.004 0.000 2.472 51 F HA 0.120 4.647 4.527 -0.000 0.000 0.312 51 F C 0.517 176.314 175.800 -0.004 0.000 1.256 51 F CA 0.260 58.258 58.000 -0.004 0.000 1.275 51 F CB 0.215 39.213 39.000 -0.003 0.000 1.228 51 F HN 0.126 nan 8.300 nan 0.000 0.567 52 E N -0.378 120.015 120.200 0.321 0.000 8.389 52 E HA 0.023 4.373 4.350 -0.000 0.000 0.467 52 E C 0.425 177.069 176.600 0.073 0.000 0.984 52 E CA 1.076 57.550 56.400 0.124 0.000 1.717 52 E CB -1.324 28.416 29.700 0.065 0.000 0.997 52 E HN 0.928 nan 8.360 nan 0.000 0.263 53 G N -0.214 108.608 108.800 0.035 0.000 3.180 53 G HA2 0.256 4.216 3.960 -0.000 0.000 0.197 53 G HA3 0.256 4.216 3.960 -0.000 0.000 0.197 53 G C 0.936 175.843 174.900 0.011 0.000 1.149 53 G CA 0.852 45.964 45.100 0.020 0.000 0.847 53 G HN 1.843 nan 8.290 nan 0.000 0.469 54 G N 0.070 108.884 108.800 0.023 0.000 2.168 54 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.197 54 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.197 54 G C 0.505 175.421 174.900 0.027 0.000 0.997 54 G CA 1.291 46.399 45.100 0.013 0.000 0.658 54 G HN 0.905 nan 8.290 nan 0.000 0.513 55 R N 0.209 120.730 120.500 0.035 0.000 2.568 55 R HA 0.582 4.922 4.340 -0.000 0.000 0.206 55 R C 0.376 176.701 176.300 0.042 0.000 1.178 55 R CA 0.410 56.529 56.100 0.032 0.000 1.040 55 R CB -0.031 30.285 30.300 0.027 0.000 1.562 55 R HN 0.141 nan 8.270 nan 0.000 0.512 56 S N 0.750 116.471 115.700 0.034 0.000 2.560 56 S HA 0.136 4.606 4.470 -0.000 0.000 0.227 56 S C 0.059 174.677 174.600 0.030 0.000 1.280 56 S CA 0.096 58.315 58.200 0.032 0.000 1.260 56 S CB 0.193 63.405 63.200 0.020 0.000 1.002 56 S HN 0.809 nan 8.310 nan 0.000 0.509 57 T N 0.536 115.118 114.554 0.045 0.000 13.512 57 T HA -0.324 4.026 4.350 -0.000 0.000 0.419 57 T C 0.611 175.320 174.700 0.014 0.000 1.441 57 T CA 2.003 64.122 62.100 0.031 0.000 2.352 57 T CB -1.312 67.555 68.868 -0.002 0.000 2.794 57 T HN 0.550 nan 8.240 nan 0.000 0.542 58 T N 0.543 115.098 114.554 0.001 0.000 5.011 58 T HA 0.236 4.586 4.350 -0.000 0.000 0.146 58 T C -0.135 174.557 174.700 -0.014 0.000 0.520 58 T CA 0.374 62.472 62.100 -0.004 0.000 0.607 58 T CB -0.896 67.969 68.868 -0.005 0.000 0.856 58 T HN 0.785 nan 8.240 nan 0.000 0.335 59 L N 0.715 121.930 121.223 -0.013 0.000 3.122 59 L HA 0.496 4.836 4.340 -0.000 0.000 0.274 59 L C 1.712 178.575 176.870 -0.012 0.000 1.222 59 L CA -0.275 54.552 54.840 -0.021 0.000 1.028 59 L CB -0.078 41.962 42.059 -0.031 0.000 1.386 59 L HN 0.347 nan 8.230 nan 0.000 0.578 60 M N 0.154 119.750 119.600 -0.006 0.000 2.254 60 M HA 0.009 4.489 4.480 -0.000 0.000 0.265 60 M C 0.440 176.736 176.300 -0.005 0.000 1.066 60 M CA 0.578 55.876 55.300 -0.003 0.000 1.123 60 M CB -0.365 32.235 32.600 -0.000 0.000 1.388 60 M HN 0.303 nan 8.290 nan 0.000 0.425 61 R N 2.085 122.581 120.500 -0.007 0.000 2.502 61 R HA 0.269 4.609 4.340 -0.000 0.000 0.292 61 R C -0.409 175.886 176.300 -0.009 0.000 0.998 61 R CA 0.130 56.225 56.100 -0.008 0.000 1.056 61 R CB -0.632 29.662 30.300 -0.009 0.000 0.939 61 R HN 0.291 nan 8.270 nan 0.000 0.411 62 L N 4.219 125.438 121.223 -0.007 0.000 2.417 62 L HA 0.378 4.718 4.340 -0.000 0.000 0.268 62 L C -1.478 175.387 176.870 -0.008 0.000 1.158 62 L CA -1.862 52.974 54.840 -0.007 0.000 0.819 62 L CB 1.006 43.062 42.059 -0.005 0.000 1.112 62 L HN 0.689 nan 8.230 nan 0.000 0.458 63 P HA 0.088 nan 4.420 nan 0.000 0.232 63 P C -0.192 177.103 177.300 -0.007 0.000 1.814 63 P CA -0.391 62.703 63.100 -0.010 0.000 1.085 63 P CB 0.586 32.279 31.700 -0.011 0.000 1.901 64 K N 2.533 122.929 120.400 -0.006 0.000 2.515 64 K HA -0.094 4.226 4.320 -0.000 0.000 0.196 64 K C 0.777 177.374 176.600 -0.005 0.000 1.038 64 K CA 0.161 56.445 56.287 -0.005 0.000 0.967 64 K CB 0.008 32.506 32.500 -0.004 0.000 0.780 64 K HN 0.230 nan 8.250 nan 0.000 0.483 65 R N 1.593 122.089 120.500 -0.006 0.000 3.572 65 R HA 0.026 4.366 4.340 -0.000 0.000 0.186 65 R C 0.101 176.397 176.300 -0.006 0.000 1.727 65 R CA -0.083 56.013 56.100 -0.007 0.000 1.267 65 R CB -0.578 29.717 30.300 -0.008 0.000 1.318 65 R HN 0.213 nan 8.270 nan 0.000 0.718 66 G N 1.314 110.111 108.800 -0.005 0.000 2.616 66 G HA2 0.220 4.180 3.960 -0.000 0.000 0.268 66 G HA3 0.220 4.180 3.960 -0.000 0.000 0.268 66 G C 0.063 174.960 174.900 -0.005 0.000 1.213 66 G CA -0.503 44.594 45.100 -0.005 0.000 0.926 66 G HN 0.649 nan 8.290 nan 0.000 0.523 67 M N -0.779 118.818 119.600 -0.005 0.000 2.505 67 M HA -0.169 4.311 4.480 -0.000 0.000 0.194 67 M C 1.138 177.434 176.300 -0.007 0.000 0.771 67 M CA 0.316 55.614 55.300 -0.005 0.000 0.553 67 M CB -1.396 31.201 32.600 -0.004 0.000 1.354 67 M HN 0.799 nan 8.290 nan 0.000 0.874 68 Q N 0.055 119.850 119.800 -0.008 0.000 2.062 68 Q HA 0.393 4.733 4.340 -0.000 0.000 0.196 68 Q C 1.038 177.032 176.000 -0.010 0.000 0.967 68 Q CA 0.929 56.726 55.803 -0.009 0.000 0.832 68 Q CB 0.451 29.183 28.738 -0.010 0.000 0.899 68 Q HN 0.893 nan 8.270 nan 0.000 0.442 69 G N 0.240 109.035 108.800 -0.009 0.000 2.226 69 G HA2 0.067 4.027 3.960 -0.000 0.000 0.257 69 G HA3 0.067 4.027 3.960 -0.000 0.000 0.257 69 G C -1.476 173.418 174.900 -0.009 0.000 1.732 69 G CA -0.851 44.243 45.100 -0.010 0.000 0.914 69 G HN -0.017 nan 8.290 nan 0.000 0.742 70 Q N -0.009 119.786 119.800 -0.009 0.000 2.335 70 Q HA 0.629 4.969 4.340 -0.000 0.000 0.180 70 Q C 1.520 177.515 176.000 -0.009 0.000 1.101 70 Q CA 0.470 56.268 55.803 -0.008 0.000 1.165 70 Q CB 1.135 29.868 28.738 -0.007 0.000 1.220 70 Q HN 0.922 nan 8.270 nan 0.000 0.626 71 V N 0.018 119.927 119.914 -0.008 0.000 2.685 71 V HA 0.073 4.193 4.120 -0.000 0.000 0.244 71 V C -1.267 174.822 176.094 -0.009 0.000 1.054 71 V CA 0.484 62.779 62.300 -0.008 0.000 1.076 71 V CB -0.726 31.093 31.823 -0.007 0.000 0.725 71 V HN 0.762 nan 8.190 nan 0.000 0.467 72 P HA 0.291 nan 4.420 nan 0.000 0.252 72 P C 0.396 177.688 177.300 -0.014 0.000 1.265 72 P CA 1.170 64.264 63.100 -0.011 0.000 0.775 72 P CB -0.505 31.189 31.700 -0.010 0.000 1.128 73 G N 0.552 109.344 108.800 -0.015 0.000 2.549 73 G HA2 -0.117 3.842 3.960 -0.000 0.000 0.404 73 G HA3 -0.117 3.842 3.960 -0.000 0.000 0.404 73 G C -0.768 174.119 174.900 -0.020 0.000 1.292 73 G CA -0.669 44.420 45.100 -0.018 0.000 0.935 73 G HN 0.377 nan 8.290 nan 0.000 0.512 74 E N -0.776 119.409 120.200 -0.025 0.000 2.392 74 E HA 0.486 4.836 4.350 -0.000 0.000 0.259 74 E C -0.286 176.295 176.600 -0.032 0.000 1.108 74 E CA -0.547 55.836 56.400 -0.029 0.000 0.916 74 E CB 0.830 30.509 29.700 -0.035 0.000 0.989 74 E HN 0.474 nan 8.360 nan 0.000 0.432 75 I N 1.635 122.186 120.570 -0.032 0.000 2.325 75 I HA 0.090 4.260 4.170 -0.000 0.000 0.291 75 I C 0.176 176.264 176.117 -0.050 0.000 1.019 75 I CA -0.758 60.522 61.300 -0.033 0.000 1.302 75 I CB 0.924 38.911 38.000 -0.022 0.000 1.401 75 I HN 0.426 nan 8.210 nan 0.000 0.485 76 K N 7.267 127.634 120.400 -0.056 0.000 2.253 76 K HA 0.078 4.398 4.320 -0.000 0.000 0.273 76 K C -0.127 176.423 176.600 -0.083 0.000 1.118 76 K CA 0.295 56.532 56.287 -0.084 0.000 1.100 76 K CB -0.152 32.307 32.500 -0.069 0.000 0.932 76 K HN 0.692 nan 8.250 nan 0.000 0.433 77 R N 3.336 123.768 120.500 -0.112 0.000 2.795 77 R HA 0.566 4.906 4.340 -0.000 0.000 0.275 77 R C -2.518 173.687 176.300 -0.157 0.000 0.981 77 R CA -1.872 54.179 56.100 -0.081 0.000 0.917 77 R CB 0.795 31.079 30.300 -0.028 0.000 1.202 77 R HN 0.226 nan 8.270 nan 0.000 0.469 78 P HA 0.023 nan 4.420 nan 0.000 0.261 78 P C -1.084 176.180 177.300 -0.060 0.000 1.203 78 P CA 0.028 63.146 63.100 0.030 0.000 0.767 78 P CB 0.433 32.232 31.700 0.165 0.000 0.785 79 R N 2.681 123.111 120.500 -0.117 0.000 2.457 79 R HA 0.559 4.899 4.340 -0.000 0.000 0.284 79 R C -0.774 175.479 176.300 -0.080 0.000 1.024 79 R CA -0.771 55.306 56.100 -0.039 0.000 1.025 79 R CB 0.556 30.806 30.300 -0.084 0.000 1.063 79 R HN 0.288 nan 8.270 nan 0.000 0.493 80 Y N 0.481 120.830 120.300 0.082 0.000 2.341 80 Y HA 0.180 4.730 4.550 -0.000 0.000 0.338 80 Y C -0.130 175.787 175.900 0.029 0.000 0.965 80 Y CA -0.808 57.320 58.100 0.046 0.000 1.108 80 Y CB 2.316 40.794 38.460 0.030 0.000 1.180 80 Y HN 0.600 nan 8.280 nan 0.000 0.458 81 Q N 2.525 122.415 119.800 0.151 0.000 2.360 81 Q HA 0.489 4.829 4.340 -0.000 0.000 0.254 81 Q C 0.052 176.105 176.000 0.088 0.000 0.975 81 Q CA -0.421 55.439 55.803 0.095 0.000 0.912 81 Q CB 0.983 29.755 28.738 0.056 0.000 1.212 81 Q HN 0.871 nan 8.270 nan 0.000 0.452 82 G N 1.896 110.738 108.800 0.071 0.000 2.483 82 G HA2 0.434 4.394 3.960 -0.000 0.000 0.248 82 G HA3 0.434 4.394 3.960 -0.000 0.000 0.248 82 G C -1.215 173.705 174.900 0.034 0.000 1.248 82 G CA -0.225 44.902 45.100 0.045 0.000 0.838 82 G HN 0.751 nan 8.290 nan 0.000 0.566 83 V N 2.779 122.705 119.914 0.021 0.000 2.697 83 V HA 0.287 4.407 4.120 -0.000 0.000 0.296 83 V C -0.360 175.741 176.094 0.012 0.000 1.140 83 V CA -1.075 61.238 62.300 0.022 0.000 0.921 83 V CB 0.944 32.785 31.823 0.031 0.000 1.036 83 V HN 0.899 nan 8.190 nan 0.000 0.438 84 N N 5.016 123.725 118.700 0.014 0.000 2.492 84 N HA 0.275 5.015 4.740 -0.000 0.000 0.260 84 N C 1.356 176.865 175.510 -0.002 0.000 1.215 84 N CA 0.082 53.136 53.050 0.007 0.000 0.923 84 N CB 1.330 39.821 38.487 0.006 0.000 1.092 84 N HN 0.822 nan 8.380 nan 0.000 0.448 85 L N 0.816 122.036 121.223 -0.005 0.000 2.549 85 L HA -0.006 4.334 4.340 -0.000 0.000 0.229 85 L C 2.102 178.941 176.870 -0.051 0.000 1.158 85 L CA 0.932 55.757 54.840 -0.024 0.000 0.842 85 L CB -0.316 41.742 42.059 -0.002 0.000 0.952 85 L HN 0.564 nan 8.230 nan 0.000 0.452 86 K N 0.879 121.260 120.400 -0.033 0.000 2.097 86 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 86 K C 1.458 178.026 176.600 -0.053 0.000 1.049 86 K CA 1.825 58.090 56.287 -0.037 0.000 0.933 86 K CB 0.006 32.496 32.500 -0.017 0.000 0.717 86 K HN 0.439 nan 8.250 nan 0.000 0.442 87 D N 0.611 120.988 120.400 -0.039 0.000 2.149 87 D HA -0.112 4.528 4.640 -0.000 0.000 0.201 87 D C 1.943 178.172 176.300 -0.119 0.000 0.972 87 D CA 0.744 54.728 54.000 -0.026 0.000 0.835 87 D CB 0.036 40.854 40.800 0.031 0.000 0.966 87 D HN 0.139 nan 8.370 nan 0.000 0.476 88 L N 1.461 122.571 121.223 -0.189 0.000 2.083 88 L HA -0.074 4.266 4.340 -0.000 0.000 0.209 88 L C 2.162 178.638 176.870 -0.656 0.000 1.083 88 L CA 0.789 55.325 54.840 -0.506 0.000 0.752 88 L CB -0.912 40.988 42.059 -0.265 0.000 0.899 88 L HN -0.082 nan 8.230 nan 0.000 0.433 89 A N -0.650 121.976 122.820 -0.323 0.000 2.208 89 A HA -0.173 4.147 4.320 -0.000 0.000 0.202 89 A C 2.310 179.750 177.584 -0.240 0.000 1.327 89 A CA 0.981 52.877 52.037 -0.236 0.000 0.930 89 A CB -0.888 18.037 19.000 -0.124 0.000 0.757 89 A HN 0.450 nan 8.150 nan 0.000 0.507 90 R N -0.735 119.520 120.500 -0.409 0.000 2.084 90 R HA 0.193 4.533 4.340 -0.000 0.000 0.209 90 R C 0.054 176.281 176.300 -0.121 0.000 1.173 90 R CA 0.574 56.547 56.100 -0.212 0.000 1.053 90 R CB 0.092 30.361 30.300 -0.052 0.000 0.948 90 R HN 0.468 nan 8.270 nan 0.000 0.460 91 F N 0.769 120.723 119.950 0.006 0.000 2.440 91 F HA 0.602 5.129 4.527 -0.000 0.000 0.328 91 F C -0.356 175.448 175.800 0.007 0.000 1.070 91 F CA -1.422 56.581 58.000 0.006 0.000 1.011 91 F CB 0.596 39.599 39.000 0.005 0.000 1.226 91 F HN -0.157 nan 8.300 nan 0.000 0.491 92 E N -0.102 120.212 120.200 0.190 0.000 2.207 92 E HA 0.688 5.038 4.350 -0.000 0.000 0.270 92 E C 0.223 176.904 176.600 0.135 0.000 0.927 92 E CA 0.080 56.543 56.400 0.105 0.000 0.799 92 E CB 1.682 31.419 29.700 0.063 0.000 1.172 92 E HN 1.044 nan 8.360 nan 0.000 0.404 93 G N 2.608 111.468 108.800 0.099 0.000 2.295 93 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.195 93 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.195 93 G C -1.025 173.933 174.900 0.096 0.000 1.269 93 G CA -0.335 44.818 45.100 0.089 0.000 1.170 93 G HN 0.546 nan 8.290 nan 0.000 0.511 94 E N 0.606 120.858 120.200 0.086 0.000 2.103 94 E HA 0.469 4.819 4.350 -0.000 0.000 0.254 94 E C 0.667 177.324 176.600 0.095 0.000 0.940 94 E CA -0.451 55.997 56.400 0.079 0.000 0.771 94 E CB 0.838 30.567 29.700 0.048 0.000 1.153 94 E HN 1.163 nan 8.360 nan 0.000 0.428 95 V N 2.706 122.713 119.914 0.155 0.000 2.655 95 V HA 0.421 4.541 4.120 -0.000 0.000 0.300 95 V C -0.151 175.996 176.094 0.088 0.000 1.044 95 V CA 0.479 62.888 62.300 0.181 0.000 1.095 95 V CB 1.032 33.068 31.823 0.354 0.000 0.952 95 V HN 0.653 nan 8.190 nan 0.000 0.485 96 T N 2.664 117.241 114.554 0.037 0.000 2.993 96 T HA 0.577 4.927 4.350 -0.000 0.000 0.312 96 T C -3.181 171.513 174.700 -0.010 0.000 1.115 96 T CA -1.834 60.268 62.100 0.004 0.000 1.027 96 T CB 1.893 70.756 68.868 -0.008 0.000 1.116 96 T HN 0.622 nan 8.240 nan 0.000 0.464 97 P HA 0.213 nan 4.420 nan 0.000 0.257 97 P C 0.266 177.568 177.300 0.003 0.000 1.189 97 P CA 0.741 63.849 63.100 0.014 0.000 0.780 97 P CB 0.105 31.847 31.700 0.069 0.000 0.772 98 E N 1.700 121.891 120.200 -0.015 0.000 2.930 98 E HA -0.138 4.212 4.350 -0.000 0.000 0.213 98 E C 0.406 176.975 176.600 -0.053 0.000 0.541 98 E CA 0.072 56.456 56.400 -0.027 0.000 2.283 98 E CB -2.217 27.470 29.700 -0.021 0.000 2.870 98 E HN 0.272 nan 8.360 nan 0.000 0.680 99 L N 0.977 122.156 121.223 -0.074 0.000 2.270 99 L HA 0.193 4.533 4.340 -0.000 0.000 0.210 99 L C 1.299 178.059 176.870 -0.183 0.000 1.104 99 L CA 0.750 55.508 54.840 -0.136 0.000 0.804 99 L CB -0.006 41.958 42.059 -0.159 0.000 0.937 99 L HN 0.273 nan 8.230 nan 0.000 0.450 100 L N -0.604 120.551 121.223 -0.113 0.000 2.068 100 L HA -0.071 4.269 4.340 -0.000 0.000 0.204 100 L C 2.864 179.704 176.870 -0.050 0.000 1.076 100 L CA 1.746 56.540 54.840 -0.077 0.000 0.753 100 L CB -1.884 40.182 42.059 0.012 0.000 0.910 100 L HN 0.328 nan 8.230 nan 0.000 0.439 101 V N -0.375 119.520 119.914 -0.033 0.000 2.278 101 V HA -0.267 3.853 4.120 -0.000 0.000 0.251 101 V C 2.119 178.193 176.094 -0.033 0.000 1.062 101 V CA 1.657 63.944 62.300 -0.022 0.000 1.038 101 V CB -0.947 30.866 31.823 -0.018 0.000 0.646 101 V HN 0.390 nan 8.190 nan 0.000 0.447 102 R N 0.874 121.342 120.500 -0.054 0.000 4.624 102 R HA 0.483 4.823 4.340 -0.000 0.000 0.214 102 R C 0.371 176.624 176.300 -0.077 0.000 2.026 102 R CA 0.676 56.740 56.100 -0.059 0.000 1.676 102 R CB -0.494 29.766 30.300 -0.067 0.000 1.291 102 R HN 0.833 nan 8.270 nan 0.000 0.739 103 A N -1.514 121.271 122.820 -0.059 0.000 3.413 103 A HA 0.138 4.458 4.320 -0.000 0.000 0.077 103 A C 0.892 178.468 177.584 -0.012 0.000 1.337 103 A CA -0.103 51.903 52.037 -0.053 0.000 1.494 103 A CB -1.012 17.916 19.000 -0.120 0.000 1.306 103 A HN 0.408 nan 8.150 nan 0.000 0.583 104 G N 0.543 109.349 108.800 0.010 0.000 2.474 104 G HA2 0.348 4.308 3.960 -0.000 0.000 0.157 104 G HA3 0.348 4.308 3.960 -0.000 0.000 0.157 104 G C 0.628 175.550 174.900 0.036 0.000 1.720 104 G CA 1.439 46.572 45.100 0.054 0.000 0.931 104 G HN 0.839 nan 8.290 nan 0.000 0.376 105 L N -1.611 119.640 121.223 0.047 0.000 2.657 105 L HA 0.705 5.045 4.340 -0.000 0.000 0.240 105 L C 1.162 178.046 176.870 0.025 0.000 1.151 105 L CA -0.196 54.665 54.840 0.035 0.000 0.831 105 L CB 0.360 42.444 42.059 0.041 0.000 1.539 105 L HN 0.458 nan 8.230 nan 0.000 0.511 106 L N -1.319 119.919 121.223 0.024 0.000 4.037 106 L HA -0.273 4.067 4.340 -0.000 0.000 0.055 106 L C -0.251 176.626 176.870 0.013 0.000 4.201 106 L CA 1.898 56.749 54.840 0.019 0.000 0.724 106 L CB -1.159 40.909 42.059 0.015 0.000 3.463 106 L HN 0.923 nan 8.230 nan 0.000 1.020 107 K N 0.701 121.104 120.400 0.005 0.000 5.269 107 K HA -0.286 4.034 4.320 -0.000 0.000 0.389 107 K C 0.446 177.052 176.600 0.009 0.000 0.851 107 K CA 0.996 57.285 56.287 0.002 0.000 1.052 107 K CB -1.215 31.285 32.500 0.001 0.000 1.961 107 K HN 0.604 nan 8.250 nan 0.000 0.344 108 K N -0.257 120.149 120.400 0.009 0.000 3.456 108 K HA -0.253 4.067 4.320 -0.000 0.000 0.313 108 K C 1.310 177.942 176.600 0.053 0.000 1.252 108 K CA 1.884 58.186 56.287 0.025 0.000 0.991 108 K CB -1.879 30.634 32.500 0.021 0.000 1.259 108 K HN 0.897 nan 8.250 nan 0.000 0.420 109 G N -0.213 108.610 108.800 0.039 0.000 3.079 109 G HA2 0.004 3.964 3.960 -0.000 0.000 0.205 109 G HA3 0.004 3.964 3.960 -0.000 0.000 0.205 109 G C -0.056 174.908 174.900 0.107 0.000 1.203 109 G CA 0.528 45.659 45.100 0.051 0.000 0.929 109 G HN 0.352 nan 8.290 nan 0.000 0.498 110 Y N -1.806 118.425 120.300 -0.114 0.000 2.501 110 Y HA -0.270 4.280 4.550 -0.000 0.000 0.028 110 Y C 0.998 176.742 175.900 -0.260 0.000 1.696 110 Y CA -0.205 57.776 58.100 -0.199 0.000 1.423 110 Y CB -0.300 38.026 38.460 -0.224 0.000 2.068 110 Y HN 0.510 nan 8.280 nan 0.000 0.253 111 R N 0.545 120.608 120.500 -0.729 0.000 2.627 111 R HA -0.053 4.287 4.340 -0.000 0.000 0.251 111 R C -0.296 175.896 176.300 -0.181 0.000 0.897 111 R CA 0.780 56.400 56.100 -0.799 0.000 1.053 111 R CB -0.145 29.476 30.300 -1.131 0.000 0.878 111 R HN 0.446 nan 8.270 nan 0.000 0.420 112 L N 3.117 124.404 121.223 0.107 0.000 2.309 112 L HA 0.329 4.669 4.340 -0.000 0.000 0.282 112 L C -0.297 176.663 176.870 0.151 0.000 1.036 112 L CA -0.108 54.822 54.840 0.149 0.000 0.806 112 L CB 1.400 43.536 42.059 0.128 0.000 1.220 112 L HN 0.659 nan 8.230 nan 0.000 0.429 113 K N 5.872 126.312 120.400 0.067 0.000 2.687 113 K HA 0.239 4.559 4.320 -0.000 0.000 0.197 113 K C -0.546 175.989 176.600 -0.108 0.000 1.049 113 K CA -0.697 55.574 56.287 -0.028 0.000 1.030 113 K CB 0.789 33.304 32.500 0.025 0.000 1.261 113 K HN 0.571 nan 8.250 nan 0.000 0.565 114 I N 5.493 125.906 120.570 -0.262 0.000 2.775 114 I HA 0.093 4.263 4.170 -0.000 0.000 0.290 114 I C -0.647 175.417 176.117 -0.088 0.000 1.203 114 I CA 0.613 61.798 61.300 -0.193 0.000 1.433 114 I CB 0.087 37.906 38.000 -0.301 0.000 1.354 114 I HN 0.680 nan 8.210 nan 0.000 0.579 115 L N 5.177 126.395 121.223 -0.008 0.000 3.076 115 L HA 0.784 5.124 4.340 -0.000 0.000 0.298 115 L C 0.099 176.985 176.870 0.026 0.000 0.928 115 L CA -0.639 54.219 54.840 0.031 0.000 1.047 115 L CB 0.544 42.614 42.059 0.019 0.000 1.632 115 L HN 1.153 nan 8.230 nan 0.000 0.356 116 G N 0.433 109.248 108.800 0.025 0.000 2.601 116 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.252 116 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.252 116 G C -0.457 174.452 174.900 0.014 0.000 1.294 116 G CA 0.420 45.530 45.100 0.017 0.000 0.912 116 G HN 1.057 nan 8.290 nan 0.000 0.574 117 E N 0.447 120.652 120.200 0.008 0.000 2.374 117 E HA 0.489 4.839 4.350 -0.000 0.000 0.260 117 E C 0.498 177.097 176.600 -0.001 0.000 1.101 117 E CA 0.298 56.700 56.400 0.004 0.000 0.907 117 E CB 0.852 30.553 29.700 0.002 0.000 1.014 117 E HN 2.174 nan 8.360 nan 0.000 0.427 118 G N 1.653 110.450 108.800 -0.005 0.000 3.363 118 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.685 118 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.685 118 G C -0.782 174.110 174.900 -0.014 0.000 1.199 118 G CA -0.981 44.111 45.100 -0.013 0.000 0.946 118 G HN 0.323 nan 8.290 nan 0.000 0.558 119 E N 0.550 120.740 120.200 -0.016 0.000 2.502 119 E HA 0.418 4.768 4.350 -0.000 0.000 0.261 119 E C 1.191 177.778 176.600 -0.020 0.000 0.974 119 E CA 0.744 57.135 56.400 -0.015 0.000 0.936 119 E CB 0.811 30.501 29.700 -0.016 0.000 0.926 119 E HN 1.274 nan 8.360 nan 0.000 0.459 120 A N 3.736 126.549 122.820 -0.012 0.000 2.346 120 A HA 0.287 4.607 4.320 -0.000 0.000 0.252 120 A C 0.168 177.739 177.584 -0.021 0.000 1.089 120 A CA -0.032 51.998 52.037 -0.011 0.000 0.797 120 A CB 0.454 19.456 19.000 0.004 0.000 1.047 120 A HN 0.499 nan 8.150 nan 0.000 0.494 121 K N 0.751 121.136 120.400 -0.025 0.000 2.471 121 K HA 0.399 4.719 4.320 -0.000 0.000 0.252 121 K C -2.913 173.678 176.600 -0.014 0.000 0.938 121 K CA -1.748 54.521 56.287 -0.029 0.000 0.796 121 K CB 2.008 34.475 32.500 -0.055 0.000 1.161 121 K HN 0.311 nan 8.250 nan 0.000 0.425 122 P HA -0.056 nan 4.420 nan 0.000 0.256 122 P C -1.450 175.853 177.300 0.006 0.000 1.189 122 P CA 0.245 63.344 63.100 -0.001 0.000 0.808 122 P CB 0.042 31.741 31.700 -0.002 0.000 0.793 123 L N 0.328 121.560 121.223 0.016 0.000 2.948 123 L HA 0.498 4.838 4.340 -0.000 0.000 0.248 123 L C -1.310 175.587 176.870 0.046 0.000 0.977 123 L CA -1.126 53.732 54.840 0.030 0.000 1.002 123 L CB 0.803 42.882 42.059 0.034 0.000 1.519 123 L HN -0.227 nan 8.230 nan 0.000 0.422 124 K N 1.103 121.534 120.400 0.052 0.000 2.298 124 K HA 0.654 4.974 4.320 -0.000 0.000 0.280 124 K C -0.732 175.925 176.600 0.094 0.000 1.032 124 K CA -0.279 56.047 56.287 0.065 0.000 0.958 124 K CB 1.857 34.387 32.500 0.050 0.000 0.978 124 K HN 0.753 nan 8.250 nan 0.000 0.472 125 V N 4.294 124.288 119.914 0.134 0.000 2.439 125 V HA 0.190 4.310 4.120 -0.000 0.000 0.277 125 V C -0.722 175.485 176.094 0.189 0.000 1.008 125 V CA -0.795 61.598 62.300 0.155 0.000 0.846 125 V CB 1.455 33.384 31.823 0.176 0.000 1.031 125 V HN 0.409 nan 8.190 nan 0.000 0.441 126 V N 6.464 126.436 119.914 0.096 0.000 2.715 126 V HA 0.829 4.949 4.120 -0.000 0.000 0.299 126 V C 0.827 176.881 176.094 -0.065 0.000 1.054 126 V CA 0.891 63.223 62.300 0.053 0.000 1.077 126 V CB 0.771 32.588 31.823 -0.011 0.000 0.972 126 V HN 1.265 nan 8.190 nan 0.000 0.484 127 A N 2.698 125.440 122.820 -0.130 0.000 2.515 127 A HA 0.656 4.976 4.320 -0.000 0.000 0.299 127 A C 0.127 177.534 177.584 -0.295 0.000 1.179 127 A CA -0.466 51.378 52.037 -0.322 0.000 0.656 127 A CB 1.059 19.573 19.000 -0.809 0.000 1.306 127 A HN 0.809 nan 8.150 nan 0.000 0.459 128 H N -0.531 118.515 119.070 -0.040 0.000 2.750 128 H HA 0.553 5.109 4.556 -0.000 0.000 0.263 128 H C 0.382 175.802 175.328 0.152 0.000 0.964 128 H CA 1.134 57.240 56.048 0.096 0.000 1.205 128 H CB 1.082 30.923 29.762 0.131 0.000 1.454 128 H HN 1.041 nan 8.280 nan 0.000 0.503 129 A N 0.637 123.530 122.820 0.121 0.000 2.580 129 A HA 0.475 4.795 4.320 -0.000 0.000 0.301 129 A C -1.788 175.783 177.584 -0.021 0.000 1.054 129 A CA -0.655 51.456 52.037 0.122 0.000 0.751 129 A CB 0.324 19.313 19.000 -0.019 0.000 1.275 129 A HN 0.068 nan 8.150 nan 0.000 0.403 130 F N 1.321 121.271 119.950 -0.001 0.000 2.538 130 F HA 0.675 5.202 4.527 -0.000 0.000 0.325 130 F C 1.130 176.918 175.800 -0.021 0.000 1.066 130 F CA -0.493 57.505 58.000 -0.003 0.000 0.946 130 F CB 2.410 41.410 39.000 -0.000 0.000 1.199 130 F HN 0.687 nan 8.300 nan 0.000 0.473 131 S N 0.440 116.239 115.700 0.165 0.000 2.632 131 S HA 0.291 4.761 4.470 -0.000 0.000 0.271 131 S C 0.669 175.315 174.600 0.077 0.000 1.260 131 S CA -0.821 57.427 58.200 0.080 0.000 1.010 131 S CB 1.463 64.690 63.200 0.044 0.000 0.965 131 S HN 0.748 nan 8.310 nan 0.000 0.534 132 K N 0.891 121.315 120.400 0.039 0.000 2.218 132 K HA -0.110 4.210 4.320 -0.000 0.000 0.205 132 K C 2.210 178.823 176.600 0.020 0.000 1.046 132 K CA 1.437 57.737 56.287 0.022 0.000 0.933 132 K CB -0.317 32.188 32.500 0.009 0.000 0.728 132 K HN 0.610 nan 8.250 nan 0.000 0.454 133 S N -0.026 115.690 115.700 0.027 0.000 2.425 133 S HA 0.039 4.509 4.470 -0.000 0.000 0.225 133 S C 1.934 176.554 174.600 0.034 0.000 1.024 133 S CA 0.703 58.917 58.200 0.023 0.000 0.951 133 S CB 0.032 63.243 63.200 0.019 0.000 0.796 133 S HN 0.349 nan 8.310 nan 0.000 0.498 134 A N 2.061 124.918 122.820 0.062 0.000 1.897 134 A HA 0.164 4.484 4.320 -0.000 0.000 0.215 134 A C 2.112 179.750 177.584 0.090 0.000 1.181 134 A CA 0.956 53.049 52.037 0.093 0.000 0.620 134 A CB -0.844 18.244 19.000 0.146 0.000 0.821 134 A HN 0.513 nan 8.150 nan 0.000 0.443 135 L N 0.433 121.697 121.223 0.070 0.000 2.043 135 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 135 L C 2.171 179.017 176.870 -0.040 0.000 1.075 135 L CA 2.480 57.297 54.840 -0.039 0.000 0.752 135 L CB -1.170 40.845 42.059 -0.073 0.000 0.891 135 L HN 0.548 nan 8.230 nan 0.000 0.432 136 E N -0.584 119.607 120.200 -0.014 0.000 2.028 136 E HA -0.223 4.127 4.350 -0.000 0.000 0.191 136 E C 2.149 178.744 176.600 -0.008 0.000 0.988 136 E CA 1.088 57.478 56.400 -0.015 0.000 0.799 136 E CB -0.012 29.684 29.700 -0.008 0.000 0.755 136 E HN 0.465 nan 8.360 nan 0.000 0.447 137 K N 0.430 120.833 120.400 0.005 0.000 2.103 137 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 137 K C 2.190 178.793 176.600 0.005 0.000 1.048 137 K CA 0.825 57.116 56.287 0.007 0.000 0.930 137 K CB -0.128 32.380 32.500 0.015 0.000 0.716 137 K HN 0.052 nan 8.250 nan 0.000 0.444 138 L N 1.644 122.875 121.223 0.013 0.000 2.131 138 L HA -0.066 4.274 4.340 -0.000 0.000 0.206 138 L C 2.190 179.051 176.870 -0.015 0.000 1.087 138 L CA 1.539 56.386 54.840 0.011 0.000 0.767 138 L CB -0.298 41.786 42.059 0.041 0.000 0.917 138 L HN -0.017 nan 8.230 nan 0.000 0.441 139 K N 0.371 120.751 120.400 -0.033 0.000 2.228 139 K HA -0.151 4.169 4.320 -0.000 0.000 0.205 139 K C 0.904 177.487 176.600 -0.028 0.000 1.045 139 K CA 1.131 57.392 56.287 -0.043 0.000 0.931 139 K CB -0.254 32.217 32.500 -0.048 0.000 0.727 139 K HN 0.396 nan 8.250 nan 0.000 0.458 140 A N 0.873 123.682 122.820 -0.018 0.000 3.026 140 A HA 0.438 4.758 4.320 -0.000 0.000 0.272 140 A C -0.189 177.388 177.584 -0.012 0.000 1.782 140 A CA 0.458 52.486 52.037 -0.014 0.000 1.451 140 A CB -1.032 17.962 19.000 -0.011 0.000 1.081 140 A HN 0.532 nan 8.150 nan 0.000 0.611 141 A N -0.219 122.593 122.820 -0.013 0.000 2.419 141 A HA 0.401 4.721 4.320 -0.000 0.000 0.262 141 A C 0.845 178.425 177.584 -0.007 0.000 1.352 141 A CA 0.759 52.790 52.037 -0.010 0.000 0.709 141 A CB -1.362 17.633 19.000 -0.008 0.000 1.150 141 A HN 2.740 nan 8.150 nan 0.000 0.329 142 G N -0.620 108.175 108.800 -0.008 0.000 2.348 142 G HA2 0.893 4.853 3.960 -0.000 0.000 0.296 142 G HA3 0.893 4.853 3.960 -0.000 0.000 0.296 142 G C 0.168 175.065 174.900 -0.005 0.000 1.258 142 G CA 0.619 45.719 45.100 0.001 0.000 0.868 142 G HN 2.137 nan 8.290 nan 0.000 0.488 143 G N -1.563 107.243 108.800 0.010 0.000 2.667 143 G HA2 0.589 4.549 3.960 -0.000 0.000 0.310 143 G HA3 0.589 4.549 3.960 -0.000 0.000 0.310 143 G C -0.434 174.434 174.900 -0.053 0.000 1.259 143 G CA 0.152 45.251 45.100 -0.002 0.000 1.019 143 G HN 0.592 nan 8.290 nan 0.000 0.496 144 E N -0.183 119.962 120.200 -0.091 0.000 3.521 144 E HA 0.201 4.551 4.350 -0.000 0.000 0.183 144 E C -2.421 174.112 176.600 -0.111 0.000 0.981 144 E CA -1.125 55.105 56.400 -0.283 0.000 1.349 144 E CB 1.087 30.602 29.700 -0.309 0.000 1.102 144 E HN 0.156 nan 8.360 nan 0.000 0.449 145 P HA -0.007 nan 4.420 nan 0.000 0.258 145 P C -0.237 177.219 177.300 0.259 0.000 1.214 145 P CA 0.376 63.553 63.100 0.128 0.000 0.872 145 P CB 1.079 32.848 31.700 0.115 0.000 0.890 146 V N 5.046 125.063 119.914 0.171 0.000 6.094 146 V HA 0.360 4.480 4.120 -0.000 0.000 0.284 146 V C 1.146 177.299 176.094 0.099 0.000 1.600 146 V CA -0.273 62.181 62.300 0.256 0.000 0.675 146 V CB 0.327 32.317 31.823 0.279 0.000 1.453 146 V HN 0.411 nan 8.190 nan 0.000 0.402 147 L N 0.102 121.389 121.223 0.107 0.000 3.833 147 L HA -0.301 4.039 4.340 -0.000 0.000 0.053 147 L C 0.372 177.279 176.870 0.062 0.000 4.081 147 L CA 2.578 57.464 54.840 0.076 0.000 0.971 147 L CB -1.497 40.589 42.059 0.046 0.000 3.354 147 L HN 0.841 nan 8.230 nan 0.000 0.800 148 L N -1.010 120.225 121.223 0.019 0.000 0.591 148 L HA -0.218 4.122 4.340 -0.000 0.000 0.356 148 L C 0.101 177.007 176.870 0.060 0.000 1.007 148 L CA 0.954 55.791 54.840 -0.004 0.000 1.223 148 L CB -0.636 41.334 42.059 -0.148 0.000 0.022 148 L HN 0.811 nan 8.230 nan 0.000 0.093 149 E N -1.472 118.764 120.200 0.060 0.000 7.544 149 E HA 0.249 4.599 4.350 -0.000 0.000 0.387 149 E C -0.582 176.042 176.600 0.040 0.000 0.583 149 E CA 0.898 57.335 56.400 0.062 0.000 1.114 149 E CB -0.941 28.809 29.700 0.083 0.000 0.941 149 E HN 1.337 nan 8.360 nan 0.000 0.262 150 A N 0.000 122.838 122.820 0.030 0.000 2.254 150 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 150 A CA 0.000 52.051 52.037 0.023 0.000 0.836 150 A CB 0.000 19.011 19.000 0.018 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486