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 2w7q_1_A DATA FIRST_RESID 13 DATA SEQUENCE GSIAIDDSAA VQRLTGLLNK AQTLTARFSQ LTLDGSGTRL QETAGQLSLK DATA SEQUENCE RPGLFRWHTD APNEQLLISN GEKVWLYDPD LEQVTIQKLD QRLTQTPALL DATA SEQUENCE LSGDISKISE SFAITYKEGG NVVDFVLKPK TKDTLFDTLR LSFRSGKVND DATA SEQUENCE MQMIDGVGQR TNILFFDVKM NEALDAKQFT FDVPPGVDVI QE 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 13 G HA2 0.000 nan 3.960 nan 0.000 0.244 13 G HA3 0.000 3.925 3.960 -0.059 0.000 0.244 13 G C 0.000 174.915 174.900 0.026 0.000 0.946 13 G CA 0.000 45.117 45.100 0.029 0.000 0.502 14 S N 0.770 116.485 115.700 0.024 0.000 2.513 14 S HA 0.512 4.947 4.470 -0.059 0.000 0.276 14 S C 1.282 175.897 174.600 0.025 0.000 1.254 14 S CA -0.350 57.862 58.200 0.020 0.000 1.053 14 S CB 0.935 64.144 63.200 0.016 0.000 0.958 14 S HN 0.521 nan 8.310 nan 0.000 0.491 15 I N -0.345 120.236 120.570 0.017 0.000 4.327 15 I HA 0.503 4.638 4.170 -0.059 0.000 0.331 15 I C 0.770 176.893 176.117 0.010 0.000 1.348 15 I CA -0.331 60.979 61.300 0.016 0.000 1.152 15 I CB 0.284 38.285 38.000 0.002 0.000 1.151 15 I HN 0.510 nan 8.210 nan 0.000 0.410 16 A N 3.467 126.292 122.820 0.009 0.000 3.290 16 A HA 0.659 4.943 4.320 -0.059 0.000 0.297 16 A C 0.251 177.842 177.584 0.011 0.000 1.285 16 A CA -0.563 51.478 52.037 0.006 0.000 1.060 16 A CB -0.790 18.211 19.000 0.002 0.000 1.114 16 A HN 0.550 nan 8.150 nan 0.000 0.601 17 I N -3.265 117.316 120.570 0.018 0.000 2.750 17 I HA 0.635 4.770 4.170 -0.059 0.000 0.308 17 I C -0.665 175.468 176.117 0.026 0.000 1.016 17 I CA -1.018 60.295 61.300 0.022 0.000 1.098 17 I CB 1.759 39.775 38.000 0.027 0.000 1.279 17 I HN 0.066 nan 8.210 nan 0.000 0.454 18 D N 3.266 123.681 120.400 0.025 0.000 2.411 18 D HA 0.149 4.753 4.640 -0.059 0.000 0.225 18 D C -0.300 176.026 176.300 0.043 0.000 1.156 18 D CA -0.329 53.688 54.000 0.029 0.000 0.874 18 D CB 0.644 41.457 40.800 0.023 0.000 1.034 18 D HN 0.658 nan 8.370 nan 0.000 0.502 19 D N 1.546 121.979 120.400 0.055 0.000 2.559 19 D HA 0.023 4.628 4.640 -0.059 0.000 0.234 19 D C 1.258 177.610 176.300 0.087 0.000 1.226 19 D CA -0.316 53.734 54.000 0.084 0.000 0.830 19 D CB 0.219 41.077 40.800 0.096 0.000 1.028 19 D HN 0.180 nan 8.370 nan 0.000 0.492 20 S N 0.434 116.172 115.700 0.064 0.000 2.378 20 S HA -0.309 4.125 4.470 -0.059 0.000 0.229 20 S C 2.035 176.676 174.600 0.068 0.000 1.052 20 S CA 2.095 60.327 58.200 0.053 0.000 1.084 20 S CB -0.390 62.834 63.200 0.039 0.000 0.950 20 S HN 0.504 nan 8.310 nan 0.000 0.440 21 A N 1.268 124.144 122.820 0.095 0.000 1.883 21 A HA 0.114 4.398 4.320 -0.059 0.000 0.217 21 A C 2.489 180.166 177.584 0.155 0.000 1.186 21 A CA 2.174 54.286 52.037 0.126 0.000 0.624 21 A CB -1.484 17.619 19.000 0.172 0.000 0.822 21 A HN 0.803 nan 8.150 nan 0.000 0.444 22 A N -0.635 122.332 122.820 0.245 0.000 1.908 22 A HA -0.027 4.258 4.320 -0.059 0.000 0.218 22 A C 2.250 179.935 177.584 0.168 0.000 1.181 22 A CA 1.908 54.131 52.037 0.310 0.000 0.627 22 A CB -1.006 18.244 19.000 0.418 0.000 0.818 22 A HN 0.423 nan 8.150 nan 0.000 0.445 23 V N -0.177 119.795 119.914 0.098 0.000 2.295 23 V HA -0.283 3.802 4.120 -0.059 0.000 0.246 23 V C 2.764 178.836 176.094 -0.037 0.000 1.049 23 V CA 2.378 64.689 62.300 0.017 0.000 1.024 23 V CB -0.766 31.069 31.823 0.020 0.000 0.648 23 V HN 0.686 nan 8.190 nan 0.000 0.447 24 Q N 0.423 120.211 119.800 -0.021 0.000 2.084 24 Q HA -0.214 4.090 4.340 -0.059 0.000 0.202 24 Q C 2.206 178.153 176.000 -0.088 0.000 0.978 24 Q CA 1.841 57.616 55.803 -0.047 0.000 0.844 24 Q CB -0.445 28.279 28.738 -0.024 0.000 0.898 24 Q HN 0.451 nan 8.270 nan 0.000 0.426 25 R N -0.207 120.235 120.500 -0.098 0.000 2.083 25 R HA -0.118 4.186 4.340 -0.059 0.000 0.237 25 R C 2.049 178.244 176.300 -0.176 0.000 1.137 25 R CA 1.529 57.533 56.100 -0.160 0.000 0.951 25 R CB -1.014 29.058 30.300 -0.381 0.000 0.851 25 R HN 0.424 nan 8.270 nan 0.000 0.434 26 L N 0.297 121.365 121.223 -0.259 0.000 2.056 26 L HA -0.096 4.209 4.340 -0.059 0.000 0.207 26 L C 2.108 178.750 176.870 -0.380 0.000 1.078 26 L CA 2.568 57.024 54.840 -0.640 0.000 0.749 26 L CB -1.110 40.424 42.059 -0.875 0.000 0.901 26 L HN 0.516 nan 8.230 nan 0.000 0.433 27 T N -3.401 111.011 114.554 -0.237 0.000 2.746 27 T HA -0.093 4.221 4.350 -0.059 0.000 0.267 27 T C 2.005 176.614 174.700 -0.151 0.000 1.039 27 T CA 1.004 63.008 62.100 -0.160 0.000 1.142 27 T CB -1.636 67.168 68.868 -0.106 0.000 0.866 27 T HN 0.392 nan 8.240 nan 0.000 0.444 28 G N 1.969 110.673 108.800 -0.158 0.000 2.514 28 G HA2 -0.136 3.789 3.960 -0.059 0.000 0.217 28 G HA3 -0.136 3.789 3.960 -0.059 0.000 0.217 28 G C 1.565 176.359 174.900 -0.177 0.000 1.198 28 G CA 1.040 46.054 45.100 -0.142 0.000 0.780 28 G HN 0.522 nan 8.290 nan 0.000 0.565 29 L N -0.129 120.914 121.223 -0.301 0.000 2.012 29 L HA -0.053 4.252 4.340 -0.059 0.000 0.210 29 L C 2.983 179.706 176.870 -0.245 0.000 1.073 29 L CA 0.724 55.297 54.840 -0.445 0.000 0.748 29 L CB -0.383 41.021 42.059 -1.091 0.000 0.891 29 L HN 0.189 nan 8.230 nan 0.000 0.431 30 L N -0.428 120.701 121.223 -0.157 0.000 2.046 30 L HA -0.200 4.104 4.340 -0.059 0.000 0.208 30 L C 2.114 178.985 176.870 0.003 0.000 1.077 30 L CA 0.952 55.809 54.840 0.027 0.000 0.747 30 L CB -0.551 41.508 42.059 -0.001 0.000 0.896 30 L HN 0.359 nan 8.230 nan 0.000 0.432 31 N N 0.003 118.678 118.700 -0.042 0.000 2.519 31 N HA -0.130 4.575 4.740 -0.059 0.000 0.186 31 N C 1.510 177.011 175.510 -0.015 0.000 1.062 31 N CA 0.721 53.755 53.050 -0.028 0.000 0.910 31 N CB -0.105 38.357 38.487 -0.041 0.000 0.958 31 N HN 0.282 nan 8.380 nan 0.000 0.445 32 K N 0.410 120.800 120.400 -0.017 0.000 2.283 32 K HA 0.053 4.338 4.320 -0.059 0.000 0.202 32 K C 0.391 177.004 176.600 0.022 0.000 1.048 32 K CA 0.296 56.582 56.287 -0.001 0.000 0.948 32 K CB 0.159 32.657 32.500 -0.004 0.000 0.742 32 K HN 0.072 nan 8.250 nan 0.000 0.458 33 A N 2.005 124.846 122.820 0.036 0.000 2.736 33 A HA 0.168 4.453 4.320 -0.059 0.000 0.335 33 A C 0.936 178.543 177.584 0.039 0.000 1.446 33 A CA -0.437 51.627 52.037 0.045 0.000 1.028 33 A CB 0.267 19.304 19.000 0.061 0.000 1.154 33 A HN 0.165 nan 8.150 nan 0.000 0.507 34 Q N 0.688 120.507 119.800 0.032 0.000 2.172 34 Q HA -0.030 4.274 4.340 -0.059 0.000 0.200 34 Q C 0.719 176.747 176.000 0.045 0.000 0.964 34 Q CA 1.535 57.356 55.803 0.030 0.000 0.855 34 Q CB 0.100 28.851 28.738 0.021 0.000 0.918 34 Q HN 0.853 nan 8.270 nan 0.000 0.444 35 T N -1.783 112.804 114.554 0.055 0.000 2.907 35 T HA 0.658 4.973 4.350 -0.059 0.000 0.292 35 T C -1.048 173.694 174.700 0.071 0.000 1.043 35 T CA -0.921 61.228 62.100 0.081 0.000 1.003 35 T CB 2.077 70.997 68.868 0.087 0.000 1.084 35 T HN 0.036 nan 8.240 nan 0.000 0.483 36 L N 1.489 122.763 121.223 0.085 0.000 2.513 36 L HA 0.772 5.077 4.340 -0.059 0.000 0.261 36 L C -0.628 176.265 176.870 0.038 0.000 0.945 36 L CA -0.068 54.800 54.840 0.048 0.000 0.848 36 L CB 2.399 44.478 42.059 0.035 0.000 1.334 36 L HN 1.223 nan 8.230 nan 0.000 0.407 37 T N 1.727 116.283 114.554 0.003 0.000 2.907 37 T HA 1.023 5.337 4.350 -0.059 0.000 0.292 37 T C -0.588 174.087 174.700 -0.041 0.000 1.043 37 T CA -0.119 61.968 62.100 -0.023 0.000 1.003 37 T CB 1.912 70.755 68.868 -0.042 0.000 1.084 37 T HN 1.218 nan 8.240 nan 0.000 0.483 38 A N 1.681 124.473 122.820 -0.045 0.000 2.602 38 A HA 0.835 5.119 4.320 -0.059 0.000 0.290 38 A C -0.768 176.746 177.584 -0.118 0.000 1.114 38 A CA -1.202 50.801 52.037 -0.057 0.000 0.683 38 A CB 1.449 20.444 19.000 -0.007 0.000 1.281 38 A HN 0.886 nan 8.150 nan 0.000 0.416 39 R N -0.597 119.693 120.500 -0.350 0.000 2.643 39 R HA 0.735 5.040 4.340 -0.059 0.000 0.272 39 R C -1.153 174.832 176.300 -0.524 0.000 0.995 39 R CA -0.314 55.404 56.100 -0.637 0.000 1.032 39 R CB 1.284 30.889 30.300 -1.158 0.000 1.126 39 R HN 0.723 nan 8.270 nan 0.000 0.505 40 F N -1.838 117.847 119.950 -0.440 0.000 2.599 40 F HA 0.589 5.103 4.527 -0.021 0.000 0.311 40 F C -0.723 175.057 175.800 -0.034 0.000 1.076 40 F CA -1.013 56.844 58.000 -0.239 0.000 0.937 40 F CB 2.015 40.847 39.000 -0.280 0.000 1.282 40 F HN 0.298 nan 8.300 nan 0.000 0.460 41 S N 2.086 117.948 115.700 0.270 0.000 2.478 41 S HA 0.415 4.849 4.470 -0.059 0.000 0.312 41 S C -1.316 173.423 174.600 0.232 0.000 1.094 41 S CA -0.435 57.881 58.200 0.193 0.000 1.081 41 S CB 1.257 64.558 63.200 0.169 0.000 1.007 41 S HN 0.931 nan 8.310 nan 0.000 0.475 42 Q N 4.512 124.463 119.800 0.251 0.000 2.333 42 Q HA 0.630 4.935 4.340 -0.059 0.000 0.267 42 Q C -1.863 174.210 176.000 0.123 0.000 1.012 42 Q CA -0.765 55.164 55.803 0.210 0.000 0.824 42 Q CB 1.226 30.147 28.738 0.305 0.000 1.290 42 Q HN 0.722 nan 8.270 nan 0.000 0.449 43 L N 2.871 124.141 121.223 0.078 0.000 2.333 43 L HA 0.544 4.849 4.340 -0.059 0.000 0.280 43 L C -0.796 176.101 176.870 0.045 0.000 1.004 43 L CA -0.310 54.561 54.840 0.053 0.000 0.820 43 L CB 2.405 44.486 42.059 0.037 0.000 1.247 43 L HN 0.631 nan 8.230 nan 0.000 0.416 44 T N 3.974 118.551 114.554 0.040 0.000 2.812 44 T HA 0.600 4.914 4.350 -0.059 0.000 0.282 44 T C -0.985 173.728 174.700 0.022 0.000 0.990 44 T CA -0.370 61.748 62.100 0.031 0.000 0.960 44 T CB 1.658 70.547 68.868 0.034 0.000 0.948 44 T HN 0.219 nan 8.240 nan 0.000 0.438 45 L N 4.803 126.037 121.223 0.018 0.000 2.333 45 L HA 0.506 4.811 4.340 -0.059 0.000 0.280 45 L C -0.124 176.752 176.870 0.010 0.000 1.004 45 L CA -0.615 54.233 54.840 0.014 0.000 0.820 45 L CB 1.137 43.205 42.059 0.014 0.000 1.247 45 L HN 0.661 nan 8.230 nan 0.000 0.416 46 D N 3.017 123.421 120.400 0.007 0.000 2.371 46 D HA 0.073 4.678 4.640 -0.059 0.000 0.242 46 D C 1.059 177.362 176.300 0.005 0.000 1.218 46 D CA 0.226 54.228 54.000 0.004 0.000 0.945 46 D CB 1.001 41.802 40.800 0.001 0.000 1.137 46 D HN 0.648 nan 8.370 nan 0.000 0.464 47 G N -0.443 108.358 108.800 0.003 0.000 2.450 47 G HA2 -0.278 3.646 3.960 -0.059 0.000 0.220 47 G HA3 -0.278 3.646 3.960 -0.059 0.000 0.220 47 G C 1.410 176.313 174.900 0.005 0.000 1.130 47 G CA 1.235 46.338 45.100 0.004 0.000 0.760 47 G HN 0.619 nan 8.290 nan 0.000 0.557 48 S N -0.295 115.407 115.700 0.003 0.000 2.603 48 S HA 0.318 4.753 4.470 -0.059 0.000 0.220 48 S C 1.939 176.541 174.600 0.004 0.000 0.967 48 S CA 0.972 59.174 58.200 0.003 0.000 0.920 48 S CB -0.285 62.916 63.200 0.002 0.000 0.773 48 S HN 1.497 nan 8.310 nan 0.000 0.529 49 G N 1.458 110.261 108.800 0.005 0.000 2.233 49 G HA2 -0.328 3.596 3.960 -0.059 0.000 0.270 49 G HA3 -0.328 3.596 3.960 -0.059 0.000 0.270 49 G C 0.646 175.549 174.900 0.005 0.000 1.011 49 G CA 1.053 46.157 45.100 0.006 0.000 0.762 49 G HN 1.263 nan 8.290 nan 0.000 0.511 50 T N -3.654 110.902 114.554 0.004 0.000 3.040 50 T HA 0.467 4.782 4.350 -0.059 0.000 0.266 50 T C 0.700 175.401 174.700 0.003 0.000 1.005 50 T CA -0.014 62.087 62.100 0.003 0.000 0.906 50 T CB 0.496 69.365 68.868 0.002 0.000 1.082 50 T HN 0.453 nan 8.240 nan 0.000 0.531 51 R N 1.303 121.805 120.500 0.003 0.000 2.435 51 R HA 0.585 4.889 4.340 -0.059 0.000 0.308 51 R C -1.607 174.697 176.300 0.006 0.000 0.975 51 R CA -0.698 55.405 56.100 0.004 0.000 0.867 51 R CB 1.951 32.252 30.300 0.002 0.000 1.171 51 R HN 0.215 nan 8.270 nan 0.000 0.470 52 L N 4.400 125.627 121.223 0.006 0.000 2.356 52 L HA 0.452 4.757 4.340 -0.059 0.000 0.277 52 L C -0.977 175.899 176.870 0.010 0.000 0.996 52 L CA -0.409 54.437 54.840 0.009 0.000 0.822 52 L CB 1.843 43.907 42.059 0.008 0.000 1.256 52 L HN 0.773 nan 8.230 nan 0.000 0.413 53 Q N 3.774 123.584 119.800 0.016 0.000 2.331 53 Q HA 0.498 4.803 4.340 -0.059 0.000 0.272 53 Q C -1.352 174.664 176.000 0.027 0.000 1.062 53 Q CA -0.838 54.975 55.803 0.017 0.000 0.806 53 Q CB 3.019 31.767 28.738 0.017 0.000 1.312 53 Q HN 0.539 nan 8.270 nan 0.000 0.431 54 E N 2.072 122.286 120.200 0.022 0.000 2.191 54 E HA 0.444 4.759 4.350 -0.059 0.000 0.274 54 E C -1.128 175.489 176.600 0.028 0.000 0.948 54 E CA -0.204 56.214 56.400 0.031 0.000 0.802 54 E CB 1.935 31.644 29.700 0.016 0.000 1.137 54 E HN 0.806 nan 8.360 nan 0.000 0.397 55 T N -0.290 114.296 114.554 0.054 0.000 2.906 55 T HA 0.836 5.151 4.350 -0.059 0.000 0.295 55 T C -0.670 174.019 174.700 -0.018 0.000 1.061 55 T CA -0.881 61.239 62.100 0.033 0.000 1.000 55 T CB 1.743 70.674 68.868 0.106 0.000 1.103 55 T HN 0.424 nan 8.240 nan 0.000 0.486 56 A N 0.538 123.247 122.820 -0.185 0.000 2.423 56 A HA 1.105 5.390 4.320 -0.059 0.000 0.304 56 A C 0.309 177.409 177.584 -0.807 0.000 1.104 56 A CA -0.305 51.470 52.037 -0.438 0.000 0.757 56 A CB 1.512 20.365 19.000 -0.245 0.000 1.313 56 A HN 1.864 nan 8.150 nan 0.000 0.423 57 G N -0.666 107.275 108.800 -1.432 0.000 2.393 57 G HA2 0.536 4.461 3.960 -0.059 0.000 0.264 57 G HA3 0.536 4.461 3.960 -0.059 0.000 0.264 57 G C -2.042 172.198 174.900 -1.100 0.000 1.221 57 G CA -0.476 43.928 45.100 -1.160 0.000 0.912 57 G HN 0.837 nan 8.290 nan 0.000 0.483 58 Q N -1.123 118.347 119.800 -0.549 0.000 2.379 58 Q HA 0.722 5.027 4.340 -0.059 0.000 0.278 58 Q C -1.212 174.740 176.000 -0.081 0.000 1.068 58 Q CA -0.523 55.141 55.803 -0.232 0.000 0.816 58 Q CB 2.905 31.535 28.738 -0.178 0.000 1.387 58 Q HN 0.858 nan 8.270 nan 0.000 0.413 59 L N -0.228 120.993 121.223 -0.003 0.000 2.365 59 L HA 0.938 5.242 4.340 -0.059 0.000 0.273 59 L C -1.291 175.549 176.870 -0.049 0.000 1.000 59 L CA 0.113 54.974 54.840 0.035 0.000 0.819 59 L CB 2.313 44.540 42.059 0.280 0.000 1.284 59 L HN 0.590 nan 8.230 nan 0.000 0.418 60 S N 4.942 120.573 115.700 -0.116 0.000 2.599 60 S HA 0.847 5.281 4.470 -0.059 0.000 0.287 60 S C -1.300 173.397 174.600 0.161 0.000 1.105 60 S CA -0.680 57.496 58.200 -0.040 0.000 0.899 60 S CB 1.861 64.914 63.200 -0.245 0.000 1.100 60 S HN 0.876 nan 8.310 nan 0.000 0.482 61 L N 1.723 123.139 121.223 0.322 0.000 2.526 61 L HA 0.683 4.987 4.340 -0.059 0.000 0.263 61 L C -1.802 175.244 176.870 0.293 0.000 0.943 61 L CA -0.389 54.675 54.840 0.374 0.000 0.859 61 L CB 1.741 43.982 42.059 0.302 0.000 1.313 61 L HN 0.760 nan 8.230 nan 0.000 0.406 62 K N 5.031 125.501 120.400 0.117 0.000 2.668 62 K HA 0.494 4.778 4.320 -0.059 0.000 0.246 62 K C -1.164 175.396 176.600 -0.067 0.000 0.976 62 K CA -0.662 55.633 56.287 0.012 0.000 0.902 62 K CB 1.372 33.853 32.500 -0.031 0.000 1.172 62 K HN 0.709 nan 8.250 nan 0.000 0.452 63 R N 3.291 123.786 120.500 -0.009 0.000 2.539 63 R HA 0.249 4.553 4.340 -0.059 0.000 0.275 63 R C -1.954 174.327 176.300 -0.031 0.000 1.077 63 R CA -1.467 54.623 56.100 -0.017 0.000 1.097 63 R CB 0.192 30.493 30.300 0.001 0.000 1.018 63 R HN 0.509 nan 8.270 nan 0.000 0.483 64 P HA 0.088 nan 4.420 nan 0.000 0.284 64 P C 0.301 177.578 177.300 -0.037 0.000 1.253 64 P CA -0.212 62.871 63.100 -0.027 0.000 0.800 64 P CB 1.167 32.855 31.700 -0.020 0.000 0.961 65 G N 2.272 111.061 108.800 -0.019 0.000 2.280 65 G HA2 -0.256 3.669 3.960 -0.059 0.000 0.282 65 G HA3 -0.256 3.669 3.960 -0.059 0.000 0.282 65 G C -0.033 174.868 174.900 0.001 0.000 1.000 65 G CA 0.160 45.259 45.100 -0.002 0.000 0.751 65 G HN 0.524 nan 8.290 nan 0.000 0.515 66 L N -0.759 120.403 121.223 -0.102 0.000 2.275 66 L HA 0.782 5.087 4.340 -0.059 0.000 0.288 66 L C -0.249 176.600 176.870 -0.034 0.000 1.046 66 L CA -0.979 53.690 54.840 -0.285 0.000 0.805 66 L CB 1.379 42.874 42.059 -0.939 0.000 1.193 66 L HN 0.124 nan 8.230 nan 0.000 0.426 67 F N 4.365 124.394 119.950 0.131 0.000 2.588 67 F HA 0.535 5.063 4.527 0.002 0.000 0.314 67 F C -0.864 175.255 175.800 0.533 0.000 1.134 67 F CA -0.668 57.556 58.000 0.374 0.000 0.961 67 F CB 1.481 40.608 39.000 0.211 0.000 1.239 67 F HN 0.388 nan 8.300 nan 0.000 0.448 68 R N 6.331 126.712 120.500 -0.199 0.000 2.575 68 R HA 0.321 4.626 4.340 -0.059 0.000 0.293 68 R C -2.366 173.757 176.300 -0.296 0.000 0.983 68 R CA -0.592 55.441 56.100 -0.110 0.000 0.887 68 R CB 1.695 31.934 30.300 -0.102 0.000 1.184 68 R HN 0.859 nan 8.270 nan 0.000 0.445 69 W N 6.972 128.143 121.300 -0.214 0.000 2.587 69 W HA 0.275 4.993 4.660 0.097 0.000 0.324 69 W C -1.832 174.771 176.519 0.140 0.000 1.008 69 W CA -0.573 56.741 57.345 -0.052 0.000 1.265 69 W CB 1.276 30.786 29.460 0.082 0.000 1.328 69 W HN 0.666 nan 8.180 nan 0.000 0.432 70 H N 4.119 123.077 119.070 -0.186 0.000 2.529 70 H HA 0.426 4.946 4.556 -0.060 0.000 0.348 70 H C -1.111 174.094 175.328 -0.205 0.000 1.079 70 H CA 0.038 56.002 56.048 -0.140 0.000 1.198 70 H CB 2.177 31.849 29.762 -0.151 0.000 1.521 70 H HN 0.136 nan 8.280 nan 0.000 0.514 71 T N 5.053 119.218 114.554 -0.648 0.000 2.794 71 T HA 0.121 4.436 4.350 -0.059 0.000 0.280 71 T C -0.333 173.930 174.700 -0.727 0.000 0.987 71 T CA -0.801 61.014 62.100 -0.475 0.000 0.993 71 T CB 1.073 69.862 68.868 -0.130 0.000 0.939 71 T HN 0.543 nan 8.240 nan 0.000 0.449 72 D N 1.936 122.063 120.400 -0.455 0.000 2.362 72 D HA 0.395 5.000 4.640 -0.059 0.000 0.242 72 D C 0.527 176.722 176.300 -0.175 0.000 1.132 72 D CA -0.203 53.649 54.000 -0.247 0.000 0.907 72 D CB 0.710 41.422 40.800 -0.146 0.000 1.195 72 D HN 0.673 nan 8.370 nan 0.000 0.429 73 A N 2.399 125.160 122.820 -0.098 0.000 2.547 73 A HA 0.256 4.541 4.320 -0.059 0.000 0.233 73 A C -1.788 175.758 177.584 -0.064 0.000 1.067 73 A CA -0.659 51.335 52.037 -0.072 0.000 0.763 73 A CB -0.574 18.402 19.000 -0.040 0.000 1.007 73 A HN 0.411 nan 8.150 nan 0.000 0.506 74 P HA 0.171 nan 4.420 nan 0.000 0.274 74 P C -0.696 176.569 177.300 -0.058 0.000 1.246 74 P CA -0.452 62.620 63.100 -0.048 0.000 0.795 74 P CB 0.273 31.952 31.700 -0.034 0.000 1.006 75 N N -1.443 117.223 118.700 -0.058 0.000 2.725 75 N HA -0.194 4.511 4.740 -0.059 0.000 0.251 75 N C 0.184 175.637 175.510 -0.096 0.000 1.031 75 N CA 0.912 53.923 53.050 -0.065 0.000 0.720 75 N CB -1.544 36.918 38.487 -0.042 0.000 0.930 75 N HN 0.703 nan 8.380 nan 0.000 0.543 76 E N 0.361 120.487 120.200 -0.124 0.000 2.415 76 E HA 0.102 4.416 4.350 -0.059 0.000 0.262 76 E C -0.312 176.171 176.600 -0.196 0.000 1.038 76 E CA 0.390 56.682 56.400 -0.181 0.000 0.921 76 E CB 0.603 30.220 29.700 -0.140 0.000 0.950 76 E HN 0.219 nan 8.360 nan 0.000 0.438 77 Q N 2.504 122.168 119.800 -0.228 0.000 2.315 77 Q HA 0.411 4.715 4.340 -0.059 0.000 0.273 77 Q C -1.750 174.199 176.000 -0.085 0.000 1.053 77 Q CA -0.953 54.770 55.803 -0.132 0.000 0.817 77 Q CB 1.912 30.637 28.738 -0.022 0.000 1.326 77 Q HN 0.457 nan 8.270 nan 0.000 0.423 78 L N 4.042 125.269 121.223 0.007 0.000 2.343 78 L HA 0.518 4.823 4.340 -0.059 0.000 0.278 78 L C -1.951 175.006 176.870 0.146 0.000 0.996 78 L CA -0.672 54.239 54.840 0.118 0.000 0.831 78 L CB 1.535 43.639 42.059 0.075 0.000 1.232 78 L HN 0.502 nan 8.230 nan 0.000 0.413 79 L N 6.720 128.099 121.223 0.260 0.000 2.322 79 L HA 0.645 4.950 4.340 -0.059 0.000 0.281 79 L C -1.209 175.893 176.870 0.387 0.000 1.014 79 L CA -0.385 54.652 54.840 0.329 0.000 0.815 79 L CB 1.462 43.745 42.059 0.373 0.000 1.247 79 L HN 0.640 nan 8.230 nan 0.000 0.421 80 I N 3.436 124.293 120.570 0.477 0.000 2.509 80 I HA 0.407 4.542 4.170 -0.059 0.000 0.293 80 I C -0.232 176.285 176.117 0.666 0.000 1.020 80 I CA -0.459 61.172 61.300 0.552 0.000 1.088 80 I CB 2.185 40.500 38.000 0.525 0.000 1.267 80 I HN 0.702 nan 8.210 nan 0.000 0.430 81 S N 5.120 121.186 115.700 0.611 0.000 2.526 81 S HA 0.543 4.978 4.470 -0.059 0.000 0.293 81 S C -1.095 173.766 174.600 0.434 0.000 1.092 81 S CA -0.565 57.922 58.200 0.480 0.000 0.980 81 S CB 1.467 64.872 63.200 0.342 0.000 1.048 81 S HN 0.669 nan 8.310 nan 0.000 0.483 82 N N 2.463 121.399 118.700 0.392 0.000 2.594 82 N HA 0.393 5.098 4.740 -0.059 0.000 0.280 82 N C 0.516 176.137 175.510 0.184 0.000 1.156 82 N CA 0.697 53.927 53.050 0.300 0.000 0.831 82 N CB 0.912 39.671 38.487 0.454 0.000 1.379 82 N HN 1.030 nan 8.380 nan 0.000 0.536 83 G N 3.020 111.876 108.800 0.093 0.000 2.634 83 G HA2 -0.406 3.519 3.960 -0.059 0.000 0.318 83 G HA3 -0.406 3.519 3.960 -0.059 0.000 0.318 83 G C 0.392 175.300 174.900 0.014 0.000 1.207 83 G CA 1.001 46.128 45.100 0.044 0.000 0.987 83 G HN 0.935 nan 8.290 nan 0.000 0.547 84 E N 1.096 121.295 120.200 -0.002 0.000 2.405 84 E HA 0.662 4.977 4.350 -0.059 0.000 0.214 84 E C 0.514 177.056 176.600 -0.096 0.000 1.101 84 E CA 1.509 57.886 56.400 -0.038 0.000 1.254 84 E CB -0.324 29.359 29.700 -0.028 0.000 1.240 84 E HN 1.848 nan 8.360 nan 0.000 0.439 85 K N -0.558 119.755 120.400 -0.145 0.000 2.523 85 K HA 0.789 5.074 4.320 -0.059 0.000 0.257 85 K C -1.090 175.209 176.600 -0.502 0.000 0.932 85 K CA -0.372 55.665 56.287 -0.416 0.000 0.812 85 K CB 1.796 33.957 32.500 -0.564 0.000 1.326 85 K HN 0.457 nan 8.250 nan 0.000 0.433 86 V N 2.172 121.722 119.914 -0.607 0.000 2.789 86 V HA 0.712 4.796 4.120 -0.059 0.000 0.311 86 V C -1.088 174.741 176.094 -0.442 0.000 1.073 86 V CA -0.970 61.156 62.300 -0.290 0.000 0.921 86 V CB 1.915 33.695 31.823 -0.071 0.000 1.009 86 V HN 0.870 nan 8.190 nan 0.000 0.426 87 W N 4.701 126.112 121.300 0.185 0.000 2.600 87 W HA 0.630 5.257 4.660 -0.056 0.000 0.325 87 W C -1.128 175.511 176.519 0.200 0.000 1.034 87 W CA -0.792 56.678 57.345 0.208 0.000 1.226 87 W CB 2.191 31.827 29.460 0.294 0.000 1.379 87 W HN 0.375 nan 8.180 nan 0.000 0.466 88 L N 5.181 126.607 121.223 0.339 0.000 2.325 88 L HA 0.448 4.752 4.340 -0.059 0.000 0.281 88 L C -1.502 175.516 176.870 0.246 0.000 1.004 88 L CA -0.853 54.133 54.840 0.244 0.000 0.823 88 L CB 0.989 43.145 42.059 0.162 0.000 1.236 88 L HN 0.281 nan 8.230 nan 0.000 0.415 89 Y N 4.490 124.775 120.300 -0.026 0.000 2.331 89 Y HA 0.498 5.011 4.550 -0.062 0.000 0.338 89 Y C -0.843 175.020 175.900 -0.062 0.000 0.992 89 Y CA -1.004 57.034 58.100 -0.104 0.000 1.121 89 Y CB 1.132 39.291 38.460 -0.502 0.000 1.184 89 Y HN 0.704 nan 8.280 nan 0.000 0.469 90 D N 9.238 129.474 120.400 -0.273 0.000 2.477 90 D HA 0.271 4.876 4.640 -0.059 0.000 0.239 90 D C -2.052 173.922 176.300 -0.543 0.000 1.102 90 D CA -2.297 51.495 54.000 -0.347 0.000 0.901 90 D CB 1.762 42.494 40.800 -0.113 0.000 1.026 90 D HN 0.372 nan 8.370 nan 0.000 0.515 91 P HA -0.102 nan 4.420 nan 0.000 0.218 91 P C 0.770 177.953 177.300 -0.196 0.000 1.149 91 P CA 0.653 63.391 63.100 -0.604 0.000 0.817 91 P CB 0.752 32.168 31.700 -0.473 0.000 0.785 92 D N -0.140 120.161 120.400 -0.165 0.000 2.104 92 D HA -0.113 4.492 4.640 -0.059 0.000 0.194 92 D C 1.692 177.969 176.300 -0.040 0.000 0.994 92 D CA 1.108 55.062 54.000 -0.077 0.000 0.830 92 D CB -0.612 40.148 40.800 -0.068 0.000 0.959 92 D HN 0.116 nan 8.370 nan 0.000 0.452 93 L N 0.302 121.499 121.223 -0.043 0.000 2.591 93 L HA 0.108 4.412 4.340 -0.059 0.000 0.228 93 L C -0.065 176.829 176.870 0.041 0.000 1.133 93 L CA 0.244 55.084 54.840 0.000 0.000 0.880 93 L CB -0.645 41.415 42.059 0.001 0.000 1.033 93 L HN 0.016 nan 8.230 nan 0.000 0.450 94 E N 0.304 120.538 120.200 0.057 0.000 2.210 94 E HA -0.275 4.040 4.350 -0.059 0.000 0.201 94 E C 0.277 176.996 176.600 0.198 0.000 1.339 94 E CA 0.412 56.913 56.400 0.168 0.000 0.699 94 E CB -1.246 28.533 29.700 0.131 0.000 1.126 94 E HN 0.523 nan 8.360 nan 0.000 0.355 95 Q N 0.258 120.191 119.800 0.222 0.000 2.315 95 Q HA 0.555 4.860 4.340 -0.059 0.000 0.273 95 Q C -1.623 174.545 176.000 0.280 0.000 1.053 95 Q CA -0.810 55.109 55.803 0.192 0.000 0.817 95 Q CB 2.154 30.956 28.738 0.108 0.000 1.326 95 Q HN 0.085 nan 8.270 nan 0.000 0.423 96 V N 2.633 122.704 119.914 0.263 0.000 2.487 96 V HA 0.466 4.551 4.120 -0.059 0.000 0.298 96 V C -0.479 175.747 176.094 0.220 0.000 1.028 96 V CA -0.464 62.019 62.300 0.305 0.000 0.860 96 V CB 2.023 34.058 31.823 0.354 0.000 0.991 96 V HN 0.842 nan 8.190 nan 0.000 0.427 97 T N 6.389 121.060 114.554 0.195 0.000 2.767 97 T HA 0.633 4.948 4.350 -0.059 0.000 0.284 97 T C -0.229 174.533 174.700 0.103 0.000 0.973 97 T CA -0.087 62.087 62.100 0.123 0.000 0.996 97 T CB 0.769 69.689 68.868 0.086 0.000 0.927 97 T HN 0.378 nan 8.240 nan 0.000 0.456 98 I N 3.606 124.200 120.570 0.040 0.000 2.339 98 I HA 0.408 4.542 4.170 -0.059 0.000 0.290 98 I C 0.171 176.209 176.117 -0.130 0.000 0.994 98 I CA -0.562 60.679 61.300 -0.097 0.000 1.191 98 I CB 1.227 39.196 38.000 -0.052 0.000 1.343 98 I HN 0.432 nan 8.210 nan 0.000 0.458 99 Q N 4.048 123.721 119.800 -0.212 0.000 2.456 99 Q HA 0.501 4.805 4.340 -0.059 0.000 0.284 99 Q C -0.533 175.349 176.000 -0.197 0.000 1.061 99 Q CA -1.028 54.685 55.803 -0.151 0.000 0.799 99 Q CB 2.390 31.073 28.738 -0.091 0.000 1.445 99 Q HN 0.629 nan 8.270 nan 0.000 0.411 100 K N 0.910 121.230 120.400 -0.133 0.000 2.202 100 K HA 0.226 4.510 4.320 -0.059 0.000 0.264 100 K C 0.624 177.167 176.600 -0.095 0.000 1.010 100 K CA -0.151 56.064 56.287 -0.120 0.000 0.940 100 K CB 0.158 32.610 32.500 -0.081 0.000 0.983 100 K HN 0.737 nan 8.250 nan 0.000 0.475 101 L N 0.580 121.752 121.223 -0.085 0.000 2.046 101 L HA -0.145 4.159 4.340 -0.059 0.000 0.208 101 L C 1.400 178.245 176.870 -0.041 0.000 1.077 101 L CA 2.095 56.895 54.840 -0.065 0.000 0.747 101 L CB 0.015 42.036 42.059 -0.063 0.000 0.896 101 L HN 0.942 nan 8.230 nan 0.000 0.432 102 D N -0.607 119.778 120.400 -0.025 0.000 2.338 102 D HA -0.076 4.529 4.640 -0.059 0.000 0.239 102 D C 1.843 178.151 176.300 0.014 0.000 1.095 102 D CA 0.892 54.897 54.000 0.008 0.000 0.888 102 D CB -0.157 40.647 40.800 0.006 0.000 0.899 102 D HN 0.610 nan 8.370 nan 0.000 0.525 103 Q N 1.130 120.924 119.800 -0.009 0.000 2.123 103 Q HA 0.107 4.411 4.340 -0.059 0.000 0.193 103 Q C 2.266 178.259 176.000 -0.012 0.000 0.981 103 Q CA 0.794 56.590 55.803 -0.013 0.000 0.833 103 Q CB -0.720 28.001 28.738 -0.028 0.000 0.914 103 Q HN 0.106 nan 8.270 nan 0.000 0.484 104 R N 0.538 121.024 120.500 -0.023 0.000 2.154 104 R HA -0.087 4.218 4.340 -0.059 0.000 0.248 104 R C 2.109 178.389 176.300 -0.033 0.000 1.155 104 R CA 1.596 57.679 56.100 -0.028 0.000 0.979 104 R CB -1.217 29.070 30.300 -0.021 0.000 0.869 104 R HN 0.600 nan 8.270 nan 0.000 0.452 105 L N -0.236 120.985 121.223 -0.004 0.000 2.137 105 L HA -0.279 4.026 4.340 -0.059 0.000 0.213 105 L C 1.726 178.673 176.870 0.129 0.000 1.085 105 L CA 2.148 57.012 54.840 0.040 0.000 0.760 105 L CB -0.475 41.650 42.059 0.110 0.000 0.893 105 L HN 0.291 nan 8.230 nan 0.000 0.434 106 T N -0.824 113.753 114.554 0.039 0.000 2.708 106 T HA -0.257 4.058 4.350 -0.059 0.000 0.266 106 T C 1.747 176.303 174.700 -0.240 0.000 1.037 106 T CA 1.933 63.863 62.100 -0.283 0.000 1.146 106 T CB -0.124 68.544 68.868 -0.333 0.000 0.865 106 T HN 0.503 nan 8.240 nan 0.000 0.435 107 Q N 0.018 119.736 119.800 -0.138 0.000 2.331 107 Q HA 0.074 4.379 4.340 -0.059 0.000 0.203 107 Q C 0.381 176.309 176.000 -0.120 0.000 0.944 107 Q CA 0.679 56.416 55.803 -0.110 0.000 0.892 107 Q CB 0.521 29.220 28.738 -0.064 0.000 0.983 107 Q HN 0.263 nan 8.270 nan 0.000 0.482 108 T N 2.129 116.591 114.554 -0.155 0.000 3.331 108 T HA 0.151 4.466 4.350 -0.059 0.000 0.381 108 T C -2.180 172.339 174.700 -0.301 0.000 1.656 108 T CA -1.208 60.704 62.100 -0.313 0.000 1.453 108 T CB 1.166 69.863 68.868 -0.284 0.000 1.066 108 T HN 0.056 nan 8.240 nan 0.000 0.655 109 P HA -0.049 nan 4.420 nan 0.000 0.225 109 P C 1.363 178.486 177.300 -0.295 0.000 1.148 109 P CA 0.459 63.475 63.100 -0.141 0.000 0.779 109 P CB 0.155 31.847 31.700 -0.013 0.000 0.780 110 A N -0.228 122.303 122.820 -0.482 0.000 2.216 110 A HA -0.052 4.233 4.320 -0.059 0.000 0.214 110 A C 2.200 179.511 177.584 -0.455 0.000 1.160 110 A CA 0.530 52.335 52.037 -0.387 0.000 0.725 110 A CB -1.491 17.161 19.000 -0.580 0.000 0.784 110 A HN 0.158 nan 8.150 nan 0.000 0.472 111 L N -1.050 119.816 121.223 -0.593 0.000 2.265 111 L HA -0.172 4.133 4.340 -0.059 0.000 0.215 111 L C 2.393 178.939 176.870 -0.540 0.000 1.117 111 L CA 0.725 55.073 54.840 -0.820 0.000 0.782 111 L CB -0.402 41.357 42.059 -0.501 0.000 0.914 111 L HN 0.508 nan 8.230 nan 0.000 0.441 112 L N 0.027 121.027 121.223 -0.372 0.000 2.089 112 L HA -0.273 4.032 4.340 -0.059 0.000 0.213 112 L C 2.285 179.011 176.870 -0.241 0.000 1.079 112 L CA 1.867 56.530 54.840 -0.295 0.000 0.758 112 L CB -0.389 41.488 42.059 -0.303 0.000 0.891 112 L HN 0.169 nan 8.230 nan 0.000 0.433 113 L N -0.886 120.203 121.223 -0.223 0.000 2.127 113 L HA -0.176 4.128 4.340 -0.059 0.000 0.211 113 L C 2.209 179.033 176.870 -0.077 0.000 1.089 113 L CA 1.510 56.285 54.840 -0.108 0.000 0.757 113 L CB -0.820 41.232 42.059 -0.011 0.000 0.899 113 L HN 0.548 nan 8.230 nan 0.000 0.434 114 S N -1.329 114.269 115.700 -0.169 0.000 2.540 114 S HA 0.183 4.618 4.470 -0.059 0.000 0.218 114 S C 1.026 175.556 174.600 -0.117 0.000 0.977 114 S CA -0.090 58.057 58.200 -0.087 0.000 0.918 114 S CB -0.019 63.139 63.200 -0.070 0.000 0.806 114 S HN 0.256 nan 8.310 nan 0.000 0.496 115 G N 1.290 109.993 108.800 -0.162 0.000 2.569 115 G HA2 0.324 4.249 3.960 -0.059 0.000 0.249 115 G HA3 0.324 4.249 3.960 -0.059 0.000 0.249 115 G C -0.802 174.047 174.900 -0.085 0.000 1.216 115 G CA -0.403 44.620 45.100 -0.129 0.000 0.845 115 G HN 0.230 nan 8.290 nan 0.000 0.568 116 D N 1.336 121.699 120.400 -0.063 0.000 2.344 116 D HA 0.023 4.627 4.640 -0.059 0.000 0.253 116 D C 1.444 177.716 176.300 -0.047 0.000 1.255 116 D CA -0.612 53.360 54.000 -0.047 0.000 0.894 116 D CB 0.541 41.321 40.800 -0.033 0.000 1.067 116 D HN 0.002 nan 8.370 nan 0.000 0.492 117 I N 2.727 123.263 120.570 -0.057 0.000 2.676 117 I HA -0.160 3.974 4.170 -0.059 0.000 0.259 117 I C 2.198 178.295 176.117 -0.034 0.000 1.194 117 I CA 0.507 61.770 61.300 -0.062 0.000 1.473 117 I CB -0.988 36.957 38.000 -0.092 0.000 1.096 117 I HN 0.307 nan 8.210 nan 0.000 0.443 118 S N 1.089 116.772 115.700 -0.028 0.000 2.356 118 S HA -0.206 4.229 4.470 -0.059 0.000 0.223 118 S C 2.425 177.022 174.600 -0.005 0.000 1.032 118 S CA 2.084 60.275 58.200 -0.015 0.000 1.005 118 S CB -0.145 63.045 63.200 -0.017 0.000 0.867 118 S HN 0.623 nan 8.310 nan 0.000 0.449 119 K N 1.148 121.543 120.400 -0.007 0.000 2.031 119 K HA 0.130 4.415 4.320 -0.059 0.000 0.205 119 K C 1.874 178.488 176.600 0.024 0.000 1.049 119 K CA 1.373 57.661 56.287 0.001 0.000 0.939 119 K CB -1.205 31.292 32.500 -0.005 0.000 0.717 119 K HN 0.438 nan 8.250 nan 0.000 0.438 120 I N 1.883 122.474 120.570 0.035 0.000 2.151 120 I HA -0.302 3.832 4.170 -0.059 0.000 0.243 120 I C 2.804 179.018 176.117 0.161 0.000 1.080 120 I CA 2.033 63.398 61.300 0.109 0.000 1.339 120 I CB -0.176 37.847 38.000 0.039 0.000 1.039 120 I HN 0.522 nan 8.210 nan 0.000 0.409 121 S N 0.314 116.064 115.700 0.083 0.000 2.537 121 S HA -0.172 4.263 4.470 -0.059 0.000 0.240 121 S C 1.526 176.156 174.600 0.051 0.000 0.981 121 S CA 1.150 59.398 58.200 0.081 0.000 0.948 121 S CB -0.548 62.675 63.200 0.039 0.000 0.759 121 S HN 0.542 nan 8.310 nan 0.000 0.531 122 E N 0.490 120.706 120.200 0.027 0.000 2.371 122 E HA 0.094 4.409 4.350 -0.059 0.000 0.194 122 E C 1.506 178.076 176.600 -0.050 0.000 1.012 122 E CA 0.732 57.128 56.400 -0.008 0.000 0.860 122 E CB 0.020 29.713 29.700 -0.012 0.000 0.811 122 E HN 0.525 nan 8.360 nan 0.000 0.502 123 S N -0.393 115.266 115.700 -0.069 0.000 2.512 123 S HA 0.215 4.650 4.470 -0.059 0.000 0.216 123 S C -0.313 173.939 174.600 -0.580 0.000 1.006 123 S CA -0.098 57.926 58.200 -0.294 0.000 0.915 123 S CB 0.445 63.463 63.200 -0.303 0.000 0.824 123 S HN 0.033 nan 8.310 nan 0.000 0.497 124 F N 1.078 121.001 119.950 -0.046 0.000 2.561 124 F HA 0.649 5.145 4.527 -0.052 0.000 0.313 124 F C -0.020 175.762 175.800 -0.030 0.000 1.126 124 F CA -1.242 56.724 58.000 -0.057 0.000 0.918 124 F CB 1.265 40.203 39.000 -0.103 0.000 1.199 124 F HN -0.090 nan 8.300 nan 0.000 0.444 125 A N 4.410 127.317 122.820 0.145 0.000 2.331 125 A HA 0.790 5.074 4.320 -0.059 0.000 0.283 125 A C -0.603 177.063 177.584 0.137 0.000 1.142 125 A CA -0.298 51.806 52.037 0.111 0.000 0.812 125 A CB 0.149 19.192 19.000 0.071 0.000 1.074 125 A HN 0.713 nan 8.150 nan 0.000 0.497 126 I N 2.313 122.964 120.570 0.134 0.000 2.436 126 I HA 0.450 4.584 4.170 -0.059 0.000 0.289 126 I C 0.216 176.454 176.117 0.201 0.000 1.010 126 I CA -0.335 61.070 61.300 0.174 0.000 1.098 126 I CB 2.495 40.601 38.000 0.176 0.000 1.266 126 I HN 0.788 nan 8.210 nan 0.000 0.434 127 T N 2.074 116.753 114.554 0.208 0.000 2.916 127 T HA 0.760 5.075 4.350 -0.059 0.000 0.292 127 T C -0.944 173.884 174.700 0.212 0.000 1.064 127 T CA -0.774 61.427 62.100 0.167 0.000 1.011 127 T CB 2.116 71.018 68.868 0.056 0.000 1.152 127 T HN 0.535 nan 8.240 nan 0.000 0.510 128 Y N -1.304 118.938 120.300 -0.096 0.000 2.597 128 Y HA 0.818 5.332 4.550 -0.060 0.000 0.340 128 Y C -1.312 174.453 175.900 -0.225 0.000 1.097 128 Y CA -1.367 56.541 58.100 -0.320 0.000 1.037 128 Y CB 1.554 39.517 38.460 -0.828 0.000 1.305 128 Y HN 0.764 nan 8.280 nan 0.000 0.463 129 K N 1.647 121.900 120.400 -0.244 0.000 2.267 129 K HA 0.464 4.748 4.320 -0.059 0.000 0.246 129 K C -1.502 175.059 176.600 -0.065 0.000 0.954 129 K CA -1.020 55.125 56.287 -0.237 0.000 0.824 129 K CB 2.498 34.922 32.500 -0.127 0.000 1.167 129 K HN 0.818 nan 8.250 nan 0.000 0.431 130 E N 0.736 120.909 120.200 -0.045 0.000 2.263 130 E HA 0.440 4.755 4.350 -0.059 0.000 0.268 130 E C -1.412 175.197 176.600 0.015 0.000 0.884 130 E CA -0.787 55.640 56.400 0.045 0.000 0.766 130 E CB 1.736 31.525 29.700 0.148 0.000 1.196 130 E HN 0.777 nan 8.360 nan 0.000 0.416 131 G N 2.562 111.376 108.800 0.024 0.000 2.760 131 G HA2 0.543 4.468 3.960 -0.059 0.000 0.285 131 G HA3 0.543 4.468 3.960 -0.059 0.000 0.285 131 G C 0.417 175.336 174.900 0.032 0.000 1.496 131 G CA 0.162 45.274 45.100 0.020 0.000 1.026 131 G HN 0.880 nan 8.290 nan 0.000 0.536 132 G N 3.106 111.924 108.800 0.030 0.000 2.620 132 G HA2 -0.425 3.499 3.960 -0.059 0.000 0.315 132 G HA3 -0.425 3.499 3.960 -0.059 0.000 0.315 132 G C 1.393 176.320 174.900 0.044 0.000 1.179 132 G CA 0.949 46.069 45.100 0.033 0.000 0.971 132 G HN 1.039 nan 8.290 nan 0.000 0.544 133 N N 0.263 118.993 118.700 0.050 0.000 2.463 133 N HA 0.223 4.928 4.740 -0.059 0.000 0.181 133 N C 0.332 175.894 175.510 0.087 0.000 1.078 133 N CA 1.073 54.161 53.050 0.064 0.000 0.902 133 N CB 0.149 38.672 38.487 0.061 0.000 0.970 133 N HN 0.497 nan 8.380 nan 0.000 0.451 134 V N 0.928 120.892 119.914 0.083 0.000 2.495 134 V HA 0.422 4.507 4.120 -0.059 0.000 0.298 134 V C -0.568 175.590 176.094 0.107 0.000 1.031 134 V CA -0.879 61.486 62.300 0.109 0.000 0.871 134 V CB 1.962 33.838 31.823 0.088 0.000 0.988 134 V HN -0.237 nan 8.190 nan 0.000 0.432 135 V N 3.764 123.774 119.914 0.160 0.000 2.409 135 V HA 0.535 4.620 4.120 -0.059 0.000 0.291 135 V C -0.831 175.340 176.094 0.129 0.000 1.020 135 V CA -0.647 61.713 62.300 0.099 0.000 0.848 135 V CB 1.862 33.713 31.823 0.046 0.000 0.990 135 V HN 0.809 nan 8.190 nan 0.000 0.430 136 D N 4.007 124.392 120.400 -0.024 0.000 2.391 136 D HA 0.557 5.162 4.640 -0.059 0.000 0.245 136 D C -0.905 175.329 176.300 -0.110 0.000 1.069 136 D CA -0.020 54.003 54.000 0.038 0.000 0.831 136 D CB 2.159 42.978 40.800 0.032 0.000 1.204 136 D HN 0.273 nan 8.370 nan 0.000 0.503 137 F N 0.671 120.727 119.950 0.177 0.000 2.480 137 F HA 0.456 4.952 4.527 -0.052 0.000 0.329 137 F C 0.268 176.114 175.800 0.077 0.000 1.091 137 F CA -0.864 57.227 58.000 0.151 0.000 0.972 137 F CB 1.832 40.913 39.000 0.135 0.000 1.150 137 F HN -0.060 nan 8.300 nan 0.000 0.467 138 V N 4.345 124.398 119.914 0.232 0.000 2.540 138 V HA 0.484 4.569 4.120 -0.059 0.000 0.302 138 V C -0.793 175.363 176.094 0.104 0.000 1.035 138 V CA -0.713 61.662 62.300 0.124 0.000 0.873 138 V CB 1.781 33.653 31.823 0.082 0.000 0.992 138 V HN 0.437 nan 8.190 nan 0.000 0.428 139 L N 5.022 126.253 121.223 0.013 0.000 2.341 139 L HA 0.623 4.928 4.340 -0.059 0.000 0.278 139 L C -0.123 176.792 176.870 0.075 0.000 1.005 139 L CA -0.164 54.668 54.840 -0.013 0.000 0.818 139 L CB 1.777 43.640 42.059 -0.326 0.000 1.259 139 L HN 0.537 nan 8.230 nan 0.000 0.418 140 K N 4.141 124.665 120.400 0.207 0.000 2.426 140 K HA 0.514 4.799 4.320 -0.059 0.000 0.254 140 K C -2.574 174.148 176.600 0.204 0.000 0.936 140 K CA -1.779 54.621 56.287 0.188 0.000 0.801 140 K CB 2.017 34.578 32.500 0.103 0.000 1.139 140 K HN 0.223 nan 8.250 nan 0.000 0.424 141 P HA 0.034 nan 4.420 nan 0.000 0.268 141 P C -0.373 176.822 177.300 -0.174 0.000 1.204 141 P CA -0.056 62.873 63.100 -0.285 0.000 0.768 141 P CB 0.774 32.367 31.700 -0.178 0.000 0.842 142 K N 0.078 120.333 120.400 -0.241 0.000 2.365 142 K HA 0.029 4.314 4.320 -0.059 0.000 0.197 142 K C 0.967 177.504 176.600 -0.105 0.000 1.042 142 K CA 0.807 57.019 56.287 -0.124 0.000 0.987 142 K CB 0.156 32.591 32.500 -0.108 0.000 0.779 142 K HN 0.422 nan 8.250 nan 0.000 0.484 143 T N -0.202 114.270 114.554 -0.138 0.000 2.823 143 T HA 0.302 4.617 4.350 -0.059 0.000 0.279 143 T C 0.735 175.396 174.700 -0.065 0.000 0.998 143 T CA -0.385 61.663 62.100 -0.087 0.000 0.994 143 T CB 1.595 70.412 68.868 -0.086 0.000 0.960 143 T HN 0.104 nan 8.240 nan 0.000 0.448 144 K N 2.810 123.189 120.400 -0.035 0.000 2.439 144 K HA 0.063 4.348 4.320 -0.059 0.000 0.197 144 K C 0.666 177.259 176.600 -0.012 0.000 1.041 144 K CA 1.087 57.366 56.287 -0.013 0.000 0.970 144 K CB -0.840 31.657 32.500 -0.005 0.000 0.773 144 K HN 0.886 nan 8.250 nan 0.000 0.479 145 D N 0.974 121.360 120.400 -0.024 0.000 2.402 145 D HA 0.211 4.816 4.640 -0.059 0.000 0.268 145 D C -0.152 176.135 176.300 -0.021 0.000 1.294 145 D CA 1.430 55.415 54.000 -0.024 0.000 0.945 145 D CB -0.183 40.598 40.800 -0.033 0.000 1.112 145 D HN 0.248 nan 8.370 nan 0.000 0.517 146 T N 2.713 117.264 114.554 -0.005 0.000 3.157 146 T HA 0.071 4.386 4.350 -0.059 0.000 0.379 146 T C -0.321 174.380 174.700 0.001 0.000 1.810 146 T CA -0.720 61.393 62.100 0.021 0.000 1.071 146 T CB -0.472 68.444 68.868 0.080 0.000 1.760 146 T HN 0.170 nan 8.240 nan 0.000 0.500 147 L N 2.913 124.097 121.223 -0.065 0.000 2.653 147 L HA 0.518 4.822 4.340 -0.059 0.000 0.231 147 L C -0.289 176.470 176.870 -0.185 0.000 1.153 147 L CA 0.153 54.908 54.840 -0.141 0.000 0.933 147 L CB -0.079 41.844 42.059 -0.227 0.000 1.175 147 L HN 0.440 nan 8.230 nan 0.000 0.473 148 F N -0.730 119.251 119.950 0.051 0.000 2.443 148 F HA 0.257 4.641 4.527 -0.238 0.000 0.335 148 F C 1.208 177.048 175.800 0.068 0.000 1.104 148 F CA -0.740 57.308 58.000 0.081 0.000 1.013 148 F CB 1.507 40.616 39.000 0.181 0.000 1.136 148 F HN -0.150 nan 8.300 nan 0.000 0.470 149 D N 0.439 121.015 120.400 0.295 0.000 2.527 149 D HA 0.050 4.655 4.640 -0.059 0.000 0.249 149 D C 0.120 176.529 176.300 0.181 0.000 1.029 149 D CA 1.078 55.187 54.000 0.183 0.000 0.951 149 D CB 0.371 41.242 40.800 0.118 0.000 1.093 149 D HN 0.487 nan 8.370 nan 0.000 0.464 150 T N -1.092 113.567 114.554 0.176 0.000 2.900 150 T HA 0.567 4.881 4.350 -0.059 0.000 0.303 150 T C -1.159 173.582 174.700 0.067 0.000 1.142 150 T CA -0.971 61.191 62.100 0.103 0.000 1.007 150 T CB 1.980 70.891 68.868 0.072 0.000 1.156 150 T HN 0.098 nan 8.240 nan 0.000 0.490 151 L N 1.051 122.230 121.223 -0.073 0.000 2.385 151 L HA 0.783 5.088 4.340 -0.059 0.000 0.273 151 L C -0.472 176.350 176.870 -0.080 0.000 0.990 151 L CA -0.849 53.909 54.840 -0.137 0.000 0.821 151 L CB 1.890 43.664 42.059 -0.475 0.000 1.279 151 L HN 0.946 nan 8.230 nan 0.000 0.412 152 R N 4.288 124.777 120.500 -0.019 0.000 2.562 152 R HA 0.821 5.126 4.340 -0.059 0.000 0.298 152 R C -2.018 174.307 176.300 0.042 0.000 0.961 152 R CA -0.792 55.329 56.100 0.036 0.000 0.881 152 R CB 1.672 32.003 30.300 0.051 0.000 1.159 152 R HN 0.690 nan 8.270 nan 0.000 0.450 153 L N 2.062 123.350 121.223 0.108 0.000 2.438 153 L HA 0.530 4.834 4.340 -0.059 0.000 0.270 153 L C -1.683 175.306 176.870 0.199 0.000 0.972 153 L CA 0.019 54.910 54.840 0.085 0.000 0.831 153 L CB 2.567 44.631 42.059 0.007 0.000 1.273 153 L HN 0.587 nan 8.230 nan 0.000 0.405 154 S N 4.167 119.919 115.700 0.088 0.000 2.513 154 S HA 0.729 5.164 4.470 -0.059 0.000 0.299 154 S C -0.974 173.622 174.600 -0.006 0.000 1.087 154 S CA -0.265 58.028 58.200 0.154 0.000 1.012 154 S CB 1.090 64.368 63.200 0.130 0.000 1.044 154 S HN 0.424 nan 8.310 nan 0.000 0.485 155 F N 1.734 121.792 119.950 0.180 0.000 2.443 155 F HA 0.585 5.078 4.527 -0.057 0.000 0.335 155 F C 0.591 176.458 175.800 0.112 0.000 1.104 155 F CA -0.760 57.324 58.000 0.141 0.000 1.013 155 F CB 1.334 40.423 39.000 0.149 0.000 1.136 155 F HN 0.328 nan 8.300 nan 0.000 0.470 156 R N 1.252 121.900 120.500 0.247 0.000 2.439 156 R HA 0.398 4.703 4.340 -0.059 0.000 0.310 156 R C -0.292 176.105 176.300 0.161 0.000 0.955 156 R CA -0.203 56.003 56.100 0.177 0.000 0.853 156 R CB 1.279 31.660 30.300 0.136 0.000 1.171 156 R HN 0.767 nan 8.270 nan 0.000 0.449 157 S N 2.779 118.559 115.700 0.133 0.000 3.641 157 S HA -0.184 4.251 4.470 -0.059 0.000 0.346 157 S C 0.828 175.498 174.600 0.117 0.000 1.074 157 S CA 1.186 59.448 58.200 0.103 0.000 1.026 157 S CB -1.345 61.907 63.200 0.087 0.000 0.908 157 S HN 1.274 nan 8.310 nan 0.000 0.479 158 G N -0.140 108.752 108.800 0.152 0.000 2.153 158 G HA2 -0.318 3.606 3.960 -0.059 0.000 0.252 158 G HA3 -0.318 3.606 3.960 -0.059 0.000 0.252 158 G C -0.224 174.831 174.900 0.258 0.000 0.994 158 G CA 0.960 46.152 45.100 0.152 0.000 0.698 158 G HN 0.698 nan 8.290 nan 0.000 0.521 159 K N -0.329 120.250 120.400 0.298 0.000 2.318 159 K HA 0.623 4.908 4.320 -0.059 0.000 0.249 159 K C 0.380 177.085 176.600 0.176 0.000 0.942 159 K CA -1.135 55.296 56.287 0.240 0.000 0.808 159 K CB 2.799 35.373 32.500 0.123 0.000 1.189 159 K HN 0.013 nan 8.250 nan 0.000 0.428 160 V N 2.417 122.298 119.914 -0.054 0.000 2.720 160 V HA -0.120 3.965 4.120 -0.059 0.000 0.307 160 V C 0.855 176.867 176.094 -0.136 0.000 1.071 160 V CA 0.858 62.901 62.300 -0.428 0.000 1.199 160 V CB 0.421 31.913 31.823 -0.551 0.000 0.900 160 V HN 0.900 nan 8.190 nan 0.000 0.494 161 N N 1.676 120.366 118.700 -0.016 0.000 2.663 161 N HA 0.111 4.816 4.740 -0.059 0.000 0.250 161 N C -0.317 175.419 175.510 0.377 0.000 1.043 161 N CA 0.444 53.616 53.050 0.204 0.000 0.929 161 N CB 0.845 39.412 38.487 0.133 0.000 1.665 161 N HN 0.935 nan 8.380 nan 0.000 0.484 162 D N -0.459 120.103 120.400 0.269 0.000 2.623 162 D HA 0.241 4.846 4.640 -0.059 0.000 0.241 162 D C -1.139 175.231 176.300 0.117 0.000 1.241 162 D CA -0.421 53.673 54.000 0.157 0.000 0.788 162 D CB 1.618 42.468 40.800 0.084 0.000 1.413 162 D HN 0.030 nan 8.370 nan 0.000 0.429 163 M N 0.317 119.932 119.600 0.025 0.000 2.572 163 M HA 0.371 4.815 4.480 -0.059 0.000 0.299 163 M C -1.091 175.211 176.300 0.003 0.000 1.205 163 M CA -0.692 54.623 55.300 0.025 0.000 0.876 163 M CB 3.363 35.977 32.600 0.024 0.000 1.728 163 M HN 0.433 nan 8.290 nan 0.000 0.458 164 Q N 2.527 122.337 119.800 0.017 0.000 2.289 164 Q HA 0.641 4.946 4.340 -0.059 0.000 0.270 164 Q C -2.009 174.016 176.000 0.040 0.000 1.038 164 Q CA -0.453 55.365 55.803 0.025 0.000 0.812 164 Q CB 3.049 31.807 28.738 0.033 0.000 1.300 164 Q HN 0.844 nan 8.270 nan 0.000 0.427 165 M N 5.197 124.833 119.600 0.061 0.000 2.383 165 M HA 0.558 5.003 4.480 -0.059 0.000 0.325 165 M C -1.734 174.630 176.300 0.107 0.000 1.092 165 M CA -0.689 54.686 55.300 0.125 0.000 0.961 165 M CB 1.248 33.952 32.600 0.174 0.000 1.672 165 M HN 0.679 nan 8.290 nan 0.000 0.438 166 I N 4.025 124.676 120.570 0.135 0.000 2.436 166 I HA 0.304 4.439 4.170 -0.059 0.000 0.289 166 I C -0.513 175.677 176.117 0.122 0.000 1.010 166 I CA -0.838 60.521 61.300 0.098 0.000 1.098 166 I CB 1.819 39.867 38.000 0.079 0.000 1.266 166 I HN 0.682 nan 8.210 nan 0.000 0.434 167 D N 4.364 124.799 120.400 0.058 0.000 2.506 167 D HA 0.218 4.822 4.640 -0.059 0.000 0.272 167 D C 1.136 177.456 176.300 0.032 0.000 1.214 167 D CA -0.582 53.432 54.000 0.023 0.000 1.067 167 D CB 1.001 41.767 40.800 -0.057 0.000 1.117 167 D HN 0.544 nan 8.370 nan 0.000 0.578 168 G N -1.391 107.418 108.800 0.015 0.000 2.623 168 G HA2 -0.004 3.921 3.960 -0.059 0.000 0.214 168 G HA3 -0.004 3.921 3.960 -0.059 0.000 0.214 168 G C 1.284 176.192 174.900 0.013 0.000 1.138 168 G CA 0.699 45.812 45.100 0.023 0.000 0.794 168 G HN 0.544 nan 8.290 nan 0.000 0.535 169 V N -2.867 117.049 119.914 0.003 0.000 3.647 169 V HA 0.557 4.642 4.120 -0.059 0.000 0.279 169 V C 1.553 177.651 176.094 0.006 0.000 1.314 169 V CA 0.759 63.060 62.300 0.002 0.000 1.125 169 V CB -0.299 31.521 31.823 -0.006 0.000 0.907 169 V HN 0.910 nan 8.190 nan 0.000 0.434 170 G N 0.208 109.016 108.800 0.012 0.000 2.159 170 G HA2 -0.300 3.624 3.960 -0.059 0.000 0.227 170 G HA3 -0.300 3.624 3.960 -0.059 0.000 0.227 170 G C 0.172 175.080 174.900 0.015 0.000 0.986 170 G CA 0.305 45.415 45.100 0.017 0.000 0.651 170 G HN 0.937 nan 8.290 nan 0.000 0.523 171 Q N 0.384 120.189 119.800 0.008 0.000 2.286 171 Q HA 0.391 4.696 4.340 -0.059 0.000 0.290 171 Q C 0.515 176.525 176.000 0.016 0.000 1.049 171 Q CA 0.211 56.018 55.803 0.006 0.000 0.923 171 Q CB 0.299 29.033 28.738 -0.006 0.000 1.183 171 Q HN 0.547 nan 8.270 nan 0.000 0.383 172 R N 2.512 123.023 120.500 0.019 0.000 2.599 172 R HA 0.466 4.771 4.340 -0.059 0.000 0.295 172 R C -1.455 174.860 176.300 0.026 0.000 0.963 172 R CA -0.445 55.671 56.100 0.027 0.000 0.883 172 R CB 1.850 32.167 30.300 0.027 0.000 1.171 172 R HN 0.649 nan 8.270 nan 0.000 0.450 173 T N 3.551 118.123 114.554 0.029 0.000 2.812 173 T HA 0.398 4.712 4.350 -0.059 0.000 0.282 173 T C -0.900 173.814 174.700 0.023 0.000 0.990 173 T CA -0.794 61.322 62.100 0.027 0.000 0.960 173 T CB 1.001 69.883 68.868 0.023 0.000 0.948 173 T HN 0.475 nan 8.240 nan 0.000 0.438 174 N N 2.969 121.682 118.700 0.022 0.000 2.342 174 N HA 0.523 5.228 4.740 -0.059 0.000 0.293 174 N C -0.982 174.525 175.510 -0.004 0.000 1.026 174 N CA -0.437 52.619 53.050 0.010 0.000 0.857 174 N CB 2.079 40.576 38.487 0.018 0.000 1.256 174 N HN 0.523 nan 8.380 nan 0.000 0.484 175 I N 2.981 123.513 120.570 -0.063 0.000 2.389 175 I HA 0.363 4.498 4.170 -0.059 0.000 0.288 175 I C -0.449 175.516 176.117 -0.253 0.000 0.999 175 I CA -0.590 60.613 61.300 -0.161 0.000 1.129 175 I CB 1.646 39.462 38.000 -0.306 0.000 1.288 175 I HN 0.196 nan 8.210 nan 0.000 0.444 176 L N 6.338 127.472 121.223 -0.149 0.000 2.313 176 L HA 0.524 4.829 4.340 -0.059 0.000 0.283 176 L C -0.894 175.963 176.870 -0.022 0.000 1.013 176 L CA -0.508 54.307 54.840 -0.041 0.000 0.816 176 L CB 1.236 43.354 42.059 0.099 0.000 1.236 176 L HN 0.362 nan 8.230 nan 0.000 0.419 177 F N 3.413 123.500 119.950 0.228 0.000 2.397 177 F HA 0.643 5.120 4.527 -0.083 0.000 0.331 177 F C 0.115 176.061 175.800 0.242 0.000 1.090 177 F CA -0.565 57.539 58.000 0.173 0.000 1.065 177 F CB 1.387 40.446 39.000 0.099 0.000 1.184 177 F HN 0.257 nan 8.300 nan 0.000 0.499 178 F N -1.695 118.415 119.950 0.267 0.000 2.685 178 F HA 0.561 5.054 4.527 -0.056 0.000 0.315 178 F C -0.539 175.328 175.800 0.112 0.000 1.126 178 F CA -1.720 56.368 58.000 0.146 0.000 0.950 178 F CB 0.848 39.898 39.000 0.084 0.000 1.360 178 F HN 0.324 nan 8.300 nan 0.000 0.469 179 D N 0.401 120.963 120.400 0.269 0.000 2.701 179 D HA -0.125 4.480 4.640 -0.059 0.000 0.235 179 D C -0.446 175.873 176.300 0.030 0.000 1.155 179 D CA 0.545 54.618 54.000 0.121 0.000 0.649 179 D CB -1.286 39.574 40.800 0.101 0.000 1.050 179 D HN 0.456 nan 8.370 nan 0.000 0.425 180 V N -0.410 119.537 119.914 0.055 0.000 2.614 180 V HA 0.491 4.576 4.120 -0.059 0.000 0.291 180 V C 1.000 177.108 176.094 0.023 0.000 1.049 180 V CA 0.716 63.028 62.300 0.020 0.000 1.038 180 V CB 1.349 33.190 31.823 0.030 0.000 0.980 180 V HN 0.367 nan 8.190 nan 0.000 0.481 181 K N 5.110 125.514 120.400 0.008 0.000 2.507 181 K HA 0.789 5.073 4.320 -0.059 0.000 0.252 181 K C -0.969 175.642 176.600 0.018 0.000 0.943 181 K CA -0.547 55.749 56.287 0.015 0.000 0.808 181 K CB 1.682 34.187 32.500 0.008 0.000 1.142 181 K HN 0.709 nan 8.250 nan 0.000 0.426 182 M N 2.326 121.941 119.600 0.026 0.000 2.404 182 M HA 0.347 4.791 4.480 -0.059 0.000 0.338 182 M C -0.011 176.308 176.300 0.030 0.000 1.150 182 M CA -0.206 55.112 55.300 0.031 0.000 1.016 182 M CB 1.591 34.214 32.600 0.038 0.000 1.672 182 M HN 0.884 nan 8.290 nan 0.000 0.448 183 N N 0.707 119.428 118.700 0.034 0.000 2.708 183 N HA -0.170 4.535 4.740 -0.059 0.000 0.251 183 N C -1.011 174.517 175.510 0.030 0.000 1.123 183 N CA 0.965 54.035 53.050 0.033 0.000 0.739 183 N CB -1.161 37.343 38.487 0.027 0.000 1.113 183 N HN 0.729 nan 8.380 nan 0.000 0.561 184 E N 0.157 120.376 120.200 0.030 0.000 2.314 184 E HA 0.558 4.872 4.350 -0.059 0.000 0.262 184 E C 0.448 177.068 176.600 0.033 0.000 1.093 184 E CA -0.485 55.930 56.400 0.026 0.000 0.908 184 E CB 0.726 30.437 29.700 0.018 0.000 1.091 184 E HN 0.295 nan 8.360 nan 0.000 0.425 185 A N 2.219 125.056 122.820 0.028 0.000 2.488 185 A HA 0.284 4.568 4.320 -0.059 0.000 0.249 185 A C -0.429 177.181 177.584 0.044 0.000 1.083 185 A CA 0.164 52.221 52.037 0.034 0.000 0.768 185 A CB -0.084 18.931 19.000 0.024 0.000 1.017 185 A HN 0.444 nan 8.150 nan 0.000 0.496 186 L N 2.999 124.266 121.223 0.073 0.000 2.409 186 L HA 0.339 4.644 4.340 -0.059 0.000 0.272 186 L C -1.021 175.928 176.870 0.131 0.000 0.980 186 L CA -0.947 53.959 54.840 0.109 0.000 0.826 186 L CB 2.082 44.262 42.059 0.201 0.000 1.268 186 L HN 0.634 nan 8.230 nan 0.000 0.407 187 D N 1.352 121.815 120.400 0.105 0.000 2.264 187 D HA 0.258 4.863 4.640 -0.059 0.000 0.249 187 D C 0.815 177.228 176.300 0.189 0.000 1.070 187 D CA -0.110 53.951 54.000 0.101 0.000 0.912 187 D CB 2.211 43.041 40.800 0.050 0.000 1.193 187 D HN 0.634 nan 8.370 nan 0.000 0.427 188 A N 2.794 125.704 122.820 0.151 0.000 1.978 188 A HA -0.238 4.046 4.320 -0.059 0.000 0.220 188 A C 1.783 179.501 177.584 0.223 0.000 1.170 188 A CA 1.690 53.841 52.037 0.190 0.000 0.636 188 A CB -0.552 18.490 19.000 0.069 0.000 0.810 188 A HN 0.689 nan 8.150 nan 0.000 0.448 189 K N -0.324 120.141 120.400 0.109 0.000 2.360 189 K HA -0.158 4.127 4.320 -0.059 0.000 0.201 189 K C 1.408 178.023 176.600 0.026 0.000 1.046 189 K CA 1.527 57.844 56.287 0.050 0.000 0.945 189 K CB -0.283 32.222 32.500 0.008 0.000 0.750 189 K HN 0.600 nan 8.250 nan 0.000 0.464 190 Q N -0.096 119.715 119.800 0.017 0.000 2.482 190 Q HA 0.034 4.338 4.340 -0.059 0.000 0.209 190 Q C 0.019 175.789 176.000 -0.383 0.000 0.961 190 Q CA 0.505 56.201 55.803 -0.177 0.000 0.945 190 Q CB 0.086 28.681 28.738 -0.239 0.000 1.012 190 Q HN 0.348 nan 8.270 nan 0.000 0.515 191 F N -0.305 119.650 119.950 0.009 0.000 2.837 191 F HA 0.252 4.739 4.527 -0.067 0.000 0.298 191 F C 0.276 176.091 175.800 0.025 0.000 1.161 191 F CA -0.039 57.982 58.000 0.035 0.000 1.353 191 F CB 1.040 40.067 39.000 0.045 0.000 0.951 191 F HN -0.274 nan 8.300 nan 0.000 0.508 192 T N 0.904 115.513 114.554 0.092 0.000 2.893 192 T HA 0.645 4.960 4.350 -0.059 0.000 0.291 192 T C -1.124 173.623 174.700 0.079 0.000 1.028 192 T CA -0.391 61.716 62.100 0.012 0.000 0.995 192 T CB 1.720 70.556 68.868 -0.054 0.000 1.051 192 T HN 0.089 nan 8.240 nan 0.000 0.470 193 F N -0.239 119.653 119.950 -0.096 0.000 2.619 193 F HA 0.528 5.021 4.527 -0.058 0.000 0.308 193 F C -0.664 175.054 175.800 -0.137 0.000 1.097 193 F CA -1.192 56.752 58.000 -0.094 0.000 0.953 193 F CB 1.073 40.039 39.000 -0.056 0.000 1.287 193 F HN 0.295 nan 8.300 nan 0.000 0.446 194 D N 3.063 123.492 120.400 0.048 0.000 2.359 194 D HA -0.010 4.595 4.640 -0.059 0.000 0.273 194 D C -0.023 176.224 176.300 -0.088 0.000 1.362 194 D CA 0.567 54.534 54.000 -0.055 0.000 1.010 194 D CB 1.351 42.167 40.800 0.026 0.000 1.090 194 D HN 0.539 nan 8.370 nan 0.000 0.521 195 V N 5.889 125.601 119.914 -0.337 0.000 2.452 195 V HA -0.004 4.081 4.120 -0.059 0.000 0.286 195 V C -1.987 174.044 176.094 -0.104 0.000 0.995 195 V CA -1.017 61.135 62.300 -0.247 0.000 1.116 195 V CB 0.333 31.978 31.823 -0.297 0.000 0.954 195 V HN 0.337 nan 8.190 nan 0.000 0.473 196 P HA 0.280 nan 4.420 nan 0.000 0.271 196 P C -2.657 174.650 177.300 0.012 0.000 1.216 196 P CA -1.161 61.950 63.100 0.018 0.000 0.776 196 P CB -0.076 31.678 31.700 0.089 0.000 0.881 197 P HA 0.124 nan 4.420 nan 0.000 0.271 197 P C 0.859 178.175 177.300 0.028 0.000 1.216 197 P CA 0.610 63.715 63.100 0.009 0.000 0.771 197 P CB 0.294 31.997 31.700 0.004 0.000 0.864 198 G N 1.373 110.190 108.800 0.029 0.000 2.143 198 G HA2 -0.230 3.694 3.960 -0.059 0.000 0.249 198 G HA3 -0.230 3.694 3.960 -0.059 0.000 0.249 198 G C 0.142 175.077 174.900 0.058 0.000 0.981 198 G CA -0.047 45.076 45.100 0.039 0.000 0.665 198 G HN 0.677 nan 8.290 nan 0.000 0.528 199 V N 0.654 120.611 119.914 0.070 0.000 2.788 199 V HA 0.371 4.456 4.120 -0.059 0.000 0.307 199 V C 0.728 176.883 176.094 0.103 0.000 1.069 199 V CA 0.443 62.808 62.300 0.108 0.000 1.173 199 V CB 1.252 33.152 31.823 0.128 0.000 0.925 199 V HN 0.392 nan 8.190 nan 0.000 0.492 200 D N 4.692 125.159 120.400 0.111 0.000 2.371 200 D HA 0.255 4.860 4.640 -0.059 0.000 0.256 200 D C -0.531 175.836 176.300 0.111 0.000 1.193 200 D CA 0.226 54.282 54.000 0.094 0.000 0.881 200 D CB 1.030 41.880 40.800 0.082 0.000 1.143 200 D HN 0.347 nan 8.370 nan 0.000 0.473 201 V N 5.877 125.849 119.914 0.098 0.000 2.384 201 V HA 0.430 4.515 4.120 -0.059 0.000 0.287 201 V C 0.447 176.593 176.094 0.087 0.000 1.020 201 V CA -0.732 61.635 62.300 0.112 0.000 0.850 201 V CB 0.919 32.807 31.823 0.108 0.000 0.987 201 V HN 0.496 nan 8.190 nan 0.000 0.436 202 I N 1.739 122.361 120.570 0.088 0.000 3.108 202 I HA 0.591 4.725 4.170 -0.059 0.000 0.312 202 I C 0.441 176.588 176.117 0.050 0.000 1.095 202 I CA -0.740 60.597 61.300 0.061 0.000 1.000 202 I CB 2.390 40.422 38.000 0.053 0.000 1.229 202 I HN 0.448 nan 8.210 nan 0.000 0.454 203 Q N 0.708 120.526 119.800 0.030 0.000 2.394 203 Q HA 0.177 4.482 4.340 -0.059 0.000 0.218 203 Q C -0.418 175.584 176.000 0.005 0.000 0.907 203 Q CA 0.508 56.319 55.803 0.012 0.000 0.919 203 Q CB 0.469 29.210 28.738 0.006 0.000 1.051 203 Q HN 0.723 nan 8.270 nan 0.000 0.538 204 E N 0.000 120.206 120.200 0.010 0.000 2.725 204 E HA 0.000 4.315 4.350 -0.059 0.000 0.291 204 E CA 0.000 56.403 56.400 0.004 0.000 0.976 204 E CB 0.000 29.701 29.700 0.001 0.000 0.812 204 E HN 0.000 nan 8.360 nan 0.000 0.440