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 2qoz_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIGLVGKKVG MTRIFTEDGV SIPVTVIEVE ANRVTQVKDL ANDGYRAIQV DATA SEQUENCE TTGAKKANRV TKPEAGHFAK AGVEAGRGLW EFRLAEGEEF TVGQSISVEL DATA SEQUENCE FADVKKVDVT GTSKGKGFAG TVKRWNFRTQ DATHGNSLSH RVPGSIGQNQ DATA SEQUENCE TPGKVFKGKK MAGQMGNERV TVQSLDVVRV DAERNLLLVK GAVPGATGSD DATA SEQUENCE LIVKPAVKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.328 176.300 0.047 0.000 1.140 1 M CA 0.000 55.319 55.300 0.031 0.000 0.988 1 M CB 0.000 32.613 32.600 0.021 0.000 1.302 2 I N -0.161 120.407 120.570 -0.003 0.000 2.947 2 I HA 1.032 5.202 4.170 0.000 0.000 0.314 2 I C 0.009 176.030 176.117 -0.159 0.000 1.028 2 I CA 0.024 61.281 61.300 -0.070 0.000 1.077 2 I CB 1.768 39.660 38.000 -0.180 0.000 1.274 2 I HN 0.798 nan 8.210 nan 0.000 0.485 3 G N 2.559 111.116 108.800 -0.406 0.000 3.075 3 G HA2 0.721 4.681 3.960 0.000 0.000 0.253 3 G HA3 0.721 4.681 3.960 0.000 0.000 0.253 3 G C -0.934 173.512 174.900 -0.756 0.000 1.353 3 G CA -0.802 44.212 45.100 -0.144 0.000 1.051 3 G HN 0.516 nan 8.290 nan 0.000 0.553 4 L N -1.095 120.013 121.223 -0.191 0.000 2.235 4 L HA 0.685 5.025 4.340 0.000 0.000 0.260 4 L C -0.104 176.826 176.870 0.100 0.000 1.025 4 L CA -1.142 53.606 54.840 -0.153 0.000 0.836 4 L CB 1.026 42.950 42.059 -0.224 0.000 1.395 4 L HN 0.234 nan 8.230 nan 0.000 0.443 5 V N -0.253 119.672 119.914 0.018 0.000 2.513 5 V HA 0.888 5.008 4.120 0.000 0.000 0.299 5 V C 0.421 176.430 176.094 -0.142 0.000 1.035 5 V CA -0.334 61.864 62.300 -0.169 0.000 0.889 5 V CB 1.432 32.944 31.823 -0.518 0.000 0.988 5 V HN 0.955 nan 8.190 nan 0.000 0.440 6 G N 2.733 111.444 108.800 -0.148 0.000 3.015 6 G HA2 0.674 4.634 3.960 0.000 0.000 0.281 6 G HA3 0.674 4.634 3.960 0.000 0.000 0.281 6 G C -1.363 173.485 174.900 -0.087 0.000 1.386 6 G CA -0.750 44.301 45.100 -0.082 0.000 0.959 6 G HN 0.610 nan 8.290 nan 0.000 0.522 7 K N 0.661 121.035 120.400 -0.042 0.000 2.535 7 K HA 0.358 4.678 4.320 0.000 0.000 0.253 7 K C -0.135 176.454 176.600 -0.018 0.000 0.953 7 K CA -0.645 55.627 56.287 -0.026 0.000 0.863 7 K CB 1.395 33.892 32.500 -0.004 0.000 1.111 7 K HN 0.476 nan 8.250 nan 0.000 0.431 8 K N 2.405 122.793 120.400 -0.021 0.000 2.440 8 K HA 0.066 4.386 4.320 0.000 0.000 0.270 8 K C -0.225 176.369 176.600 -0.009 0.000 0.980 8 K CA 0.259 56.536 56.287 -0.016 0.000 0.953 8 K CB 0.746 33.236 32.500 -0.017 0.000 0.925 8 K HN 0.358 nan 8.250 nan 0.000 0.497 9 V N 2.548 122.456 119.914 -0.010 0.000 5.928 9 V HA 0.115 4.235 4.120 0.000 0.000 0.853 9 V C -0.069 176.018 176.094 -0.011 0.000 2.388 9 V CA 0.328 62.623 62.300 -0.008 0.000 4.445 9 V CB -0.407 31.413 31.823 -0.005 0.000 0.150 9 V HN 0.963 nan 8.190 nan 0.000 0.631 10 G N -0.008 108.784 108.800 -0.014 0.000 3.022 10 G HA2 0.612 4.572 3.960 0.000 0.000 0.157 10 G HA3 0.612 4.572 3.960 0.000 0.000 0.157 10 G C 0.334 175.223 174.900 -0.018 0.000 1.468 10 G CA -0.149 44.941 45.100 -0.017 0.000 1.058 10 G HN 0.734 nan 8.290 nan 0.000 0.581 11 M N 0.424 120.012 119.600 -0.020 0.000 3.900 11 M HA -0.095 4.385 4.480 0.000 0.000 0.160 11 M C -0.562 175.723 176.300 -0.026 0.000 1.503 11 M CA 0.134 55.423 55.300 -0.019 0.000 1.051 11 M CB -2.432 30.160 32.600 -0.014 0.000 1.334 11 M HN 0.690 nan 8.290 nan 0.000 0.338 12 T N 1.540 116.073 114.554 -0.035 0.000 2.762 12 T HA 0.820 5.170 4.350 0.000 0.000 0.301 12 T C -0.082 174.576 174.700 -0.070 0.000 1.299 12 T CA -1.194 60.873 62.100 -0.054 0.000 1.005 12 T CB 2.590 71.420 68.868 -0.063 0.000 1.377 12 T HN 0.666 nan 8.240 nan 0.000 0.504 13 R N 0.448 120.877 120.500 -0.118 0.000 2.797 13 R HA 0.884 5.224 4.340 0.000 0.000 0.251 13 R C -1.010 175.147 176.300 -0.238 0.000 1.107 13 R CA -1.035 54.973 56.100 -0.153 0.000 1.084 13 R CB 1.296 31.491 30.300 -0.173 0.000 1.205 13 R HN 0.693 nan 8.270 nan 0.000 0.515 14 I N 1.504 121.937 120.570 -0.228 0.000 2.605 14 I HA 0.240 4.410 4.170 0.000 0.000 0.268 14 I C -1.198 174.888 176.117 -0.051 0.000 1.265 14 I CA -0.678 60.499 61.300 -0.205 0.000 1.049 14 I CB 0.567 38.512 38.000 -0.091 0.000 1.329 14 I HN 0.635 nan 8.210 nan 0.000 0.494 15 F N 3.769 123.719 119.950 -0.001 0.000 2.657 15 F HA 0.073 4.600 4.527 0.000 0.000 0.347 15 F C 1.058 176.857 175.800 -0.001 0.000 1.180 15 F CA 0.315 58.314 58.000 -0.001 0.000 1.383 15 F CB 0.454 39.454 39.000 -0.001 0.000 1.077 15 F HN 0.305 nan 8.300 nan 0.000 0.622 16 T N 0.798 115.479 114.554 0.211 0.000 2.856 16 T HA 0.166 4.516 4.350 0.000 0.000 0.283 16 T C 0.632 175.379 174.700 0.077 0.000 1.008 16 T CA -0.746 61.418 62.100 0.107 0.000 0.997 16 T CB 1.783 70.693 68.868 0.070 0.000 0.992 16 T HN 0.530 nan 8.240 nan 0.000 0.454 17 E N 1.730 121.964 120.200 0.056 0.000 2.233 17 E HA -0.269 4.081 4.350 0.000 0.000 0.199 17 E C 1.256 177.869 176.600 0.021 0.000 1.004 17 E CA 2.077 58.500 56.400 0.037 0.000 0.819 17 E CB -0.510 29.207 29.700 0.028 0.000 0.738 17 E HN 0.859 nan 8.360 nan 0.000 0.478 18 D N -0.026 120.386 120.400 0.019 0.000 2.137 18 D HA 0.041 4.681 4.640 0.000 0.000 0.202 18 D C 1.128 177.425 176.300 -0.005 0.000 0.970 18 D CA 1.008 55.012 54.000 0.007 0.000 0.837 18 D CB 0.053 40.858 40.800 0.008 0.000 0.981 18 D HN 0.325 nan 8.370 nan 0.000 0.475 19 G N -0.655 108.143 108.800 -0.003 0.000 2.587 19 G HA2 0.196 4.156 3.960 0.000 0.000 0.216 19 G HA3 0.196 4.156 3.960 0.000 0.000 0.216 19 G C -0.833 174.050 174.900 -0.028 0.000 1.124 19 G CA -0.247 44.831 45.100 -0.037 0.000 0.858 19 G HN 0.362 nan 8.290 nan 0.000 0.523 20 V N 0.134 120.058 119.914 0.017 0.000 2.733 20 V HA 0.773 4.893 4.120 0.000 0.000 0.306 20 V C 0.324 176.502 176.094 0.141 0.000 1.084 20 V CA -0.496 61.831 62.300 0.046 0.000 0.905 20 V CB 1.931 33.778 31.823 0.040 0.000 1.010 20 V HN 0.635 nan 8.190 nan 0.000 0.424 21 S N 4.600 120.401 115.700 0.169 0.000 2.537 21 S HA 0.750 5.220 4.470 0.000 0.000 0.275 21 S C -0.626 174.061 174.600 0.145 0.000 1.272 21 S CA -0.372 58.009 58.200 0.301 0.000 1.050 21 S CB 0.267 63.668 63.200 0.334 0.000 0.961 21 S HN 0.504 nan 8.310 nan 0.000 0.496 22 I N 6.154 126.785 120.570 0.101 0.000 2.439 22 I HA 0.366 4.536 4.170 0.000 0.000 0.285 22 I C -2.335 173.788 176.117 0.010 0.000 1.021 22 I CA -2.426 58.899 61.300 0.043 0.000 1.091 22 I CB 2.099 40.116 38.000 0.029 0.000 1.242 22 I HN 0.441 nan 8.210 nan 0.000 0.439 23 P HA 0.257 nan 4.420 nan 0.000 0.274 23 P C -0.970 176.321 177.300 -0.016 0.000 1.264 23 P CA -0.317 62.780 63.100 -0.005 0.000 0.795 23 P CB 0.843 32.544 31.700 0.001 0.000 1.064 24 V N -0.998 118.903 119.914 -0.021 0.000 2.827 24 V HA 0.137 4.257 4.120 0.000 0.000 0.250 24 V C -1.420 174.660 176.094 -0.024 0.000 1.755 24 V CA -0.327 61.959 62.300 -0.023 0.000 0.888 24 V CB 1.571 33.377 31.823 -0.028 0.000 1.303 24 V HN 0.447 nan 8.190 nan 0.000 0.470 25 T N 6.264 120.805 114.554 -0.022 0.000 3.005 25 T HA 0.296 4.646 4.350 0.000 0.000 0.323 25 T C 0.090 174.779 174.700 -0.018 0.000 1.131 25 T CA -0.132 61.956 62.100 -0.020 0.000 0.977 25 T CB 0.615 69.470 68.868 -0.021 0.000 1.055 25 T HN 0.763 nan 8.240 nan 0.000 0.562 26 V N 6.172 126.075 119.914 -0.018 0.000 2.459 26 V HA 0.011 4.131 4.120 0.000 0.000 0.255 26 V C 0.775 176.862 176.094 -0.011 0.000 1.015 26 V CA 0.277 62.568 62.300 -0.015 0.000 1.163 26 V CB -1.412 30.400 31.823 -0.018 0.000 1.109 26 V HN 0.732 nan 8.190 nan 0.000 0.473 27 I N 3.562 124.128 120.570 -0.006 0.000 2.612 27 I HA 0.336 4.506 4.170 0.000 0.000 0.295 27 I C 0.643 176.761 176.117 0.001 0.000 1.011 27 I CA -0.064 61.234 61.300 -0.004 0.000 1.326 27 I CB 1.070 39.071 38.000 0.003 0.000 1.427 27 I HN 0.513 nan 8.210 nan 0.000 0.537 28 E N 5.527 125.725 120.200 -0.003 0.000 2.255 28 E HA 0.322 4.672 4.350 0.000 0.000 0.245 28 E C -1.601 174.996 176.600 -0.005 0.000 0.909 28 E CA -0.500 55.899 56.400 -0.002 0.000 0.747 28 E CB 1.463 31.162 29.700 -0.002 0.000 1.215 28 E HN 0.341 nan 8.360 nan 0.000 0.424 29 V N 4.124 124.035 119.914 -0.004 0.000 2.498 29 V HA 0.175 4.295 4.120 0.000 0.000 0.279 29 V C 0.624 176.707 176.094 -0.018 0.000 1.048 29 V CA -0.169 62.121 62.300 -0.017 0.000 0.967 29 V CB 1.328 33.135 31.823 -0.028 0.000 0.988 29 V HN 0.663 nan 8.190 nan 0.000 0.473 30 E N 3.512 123.705 120.200 -0.011 0.000 2.947 30 E HA 0.509 4.859 4.350 0.000 0.000 0.229 30 E C 0.351 176.950 176.600 -0.003 0.000 1.158 30 E CA -0.062 56.339 56.400 0.000 0.000 1.441 30 E CB 0.777 30.490 29.700 0.021 0.000 1.414 30 E HN 0.974 nan 8.360 nan 0.000 0.432 31 A N 1.835 124.636 122.820 -0.031 0.000 1.597 31 A HA -0.218 4.102 4.320 0.000 0.000 0.206 31 A C -0.337 177.235 177.584 -0.019 0.000 1.281 31 A CA 0.064 52.075 52.037 -0.042 0.000 0.662 31 A CB -1.264 17.720 19.000 -0.027 0.000 1.153 31 A HN 0.514 nan 8.150 nan 0.000 0.200 32 N N 1.519 120.196 118.700 -0.039 0.000 2.543 32 N HA 0.260 5.000 4.740 0.000 0.000 0.289 32 N C 0.653 176.170 175.510 0.012 0.000 1.223 32 N CA 0.561 53.619 53.050 0.013 0.000 1.080 32 N CB 0.121 38.607 38.487 -0.001 0.000 1.450 32 N HN 0.743 nan 8.380 nan 0.000 0.501 33 R N 0.009 120.524 120.500 0.025 0.000 2.404 33 R HA 0.165 4.505 4.340 0.000 0.000 0.315 33 R C 0.155 176.462 176.300 0.012 0.000 1.032 33 R CA -0.617 55.491 56.100 0.013 0.000 0.992 33 R CB 0.263 30.572 30.300 0.016 0.000 0.959 33 R HN 0.088 nan 8.270 nan 0.000 0.428 34 V N 3.934 123.854 119.914 0.010 0.000 2.763 34 V HA -0.039 4.081 4.120 0.000 0.000 0.306 34 V C 0.469 176.556 176.094 -0.011 0.000 1.059 34 V CA 0.926 63.234 62.300 0.014 0.000 1.138 34 V CB 1.187 33.019 31.823 0.015 0.000 0.940 34 V HN 1.036 nan 8.190 nan 0.000 0.489 35 T N 4.994 119.534 114.554 -0.024 0.000 3.018 35 T HA 0.208 4.558 4.350 0.000 0.000 0.246 35 T C 0.141 174.860 174.700 0.031 0.000 1.026 35 T CA 0.651 62.722 62.100 -0.049 0.000 1.081 35 T CB -0.069 68.698 68.868 -0.169 0.000 0.970 35 T HN 1.023 nan 8.240 nan 0.000 0.475 36 Q N 0.170 119.997 119.800 0.045 0.000 2.507 36 Q HA 0.478 4.818 4.340 0.000 0.000 0.248 36 Q C -1.956 174.055 176.000 0.017 0.000 0.941 36 Q CA -0.736 55.085 55.803 0.031 0.000 1.003 36 Q CB 0.660 29.419 28.738 0.036 0.000 1.517 36 Q HN -0.026 nan 8.270 nan 0.000 0.443 37 V N 3.688 123.599 119.914 -0.005 0.000 2.508 37 V HA 0.182 4.302 4.120 0.000 0.000 0.281 37 V C 0.188 176.239 176.094 -0.071 0.000 1.041 37 V CA -0.334 61.949 62.300 -0.027 0.000 1.016 37 V CB 0.924 32.733 31.823 -0.023 0.000 0.984 37 V HN 0.658 nan 8.190 nan 0.000 0.478 38 K N 4.033 124.355 120.400 -0.130 0.000 2.237 38 K HA 0.088 4.408 4.320 0.000 0.000 0.283 38 K C 0.108 176.546 176.600 -0.271 0.000 1.080 38 K CA -0.091 56.035 56.287 -0.270 0.000 0.965 38 K CB -0.074 32.093 32.500 -0.556 0.000 1.098 38 K HN 0.660 nan 8.250 nan 0.000 0.434 39 D N 2.925 123.225 120.400 -0.167 0.000 2.533 39 D HA -0.082 4.558 4.640 0.000 0.000 0.236 39 D C 0.904 177.124 176.300 -0.134 0.000 1.137 39 D CA -0.108 53.822 54.000 -0.116 0.000 0.867 39 D CB 0.881 41.641 40.800 -0.066 0.000 1.170 39 D HN 0.199 nan 8.370 nan 0.000 0.474 40 L N 2.409 123.578 121.223 -0.091 0.000 2.610 40 L HA 0.200 4.540 4.340 0.000 0.000 0.232 40 L C 1.481 178.344 176.870 -0.011 0.000 1.149 40 L CA 0.575 55.384 54.840 -0.052 0.000 0.872 40 L CB -0.698 41.347 42.059 -0.023 0.000 0.992 40 L HN 0.368 nan 8.230 nan 0.000 0.447 41 A N -0.637 122.173 122.820 -0.017 0.000 2.377 41 A HA 0.213 4.533 4.320 0.000 0.000 0.209 41 A C 1.666 179.251 177.584 0.002 0.000 1.359 41 A CA 0.252 52.290 52.037 0.001 0.000 1.026 41 A CB -0.185 18.815 19.000 -0.000 0.000 1.224 41 A HN 0.368 nan 8.150 nan 0.000 0.528 42 N N -0.330 118.363 118.700 -0.013 0.000 2.205 42 N HA 0.130 4.870 4.740 0.000 0.000 0.201 42 N C 0.191 175.701 175.510 0.000 0.000 1.128 42 N CA 1.157 54.203 53.050 -0.008 0.000 0.867 42 N CB 0.430 38.905 38.487 -0.019 0.000 0.996 42 N HN 0.385 nan 8.380 nan 0.000 0.503 43 D N -2.257 118.142 120.400 -0.003 0.000 2.618 43 D HA 0.333 4.973 4.640 0.000 0.000 0.278 43 D C 0.779 177.182 176.300 0.173 0.000 1.203 43 D CA 0.734 54.763 54.000 0.047 0.000 1.073 43 D CB 0.406 41.127 40.800 -0.132 0.000 1.632 43 D HN 0.064 nan 8.370 nan 0.000 0.473 44 G N -0.192 108.692 108.800 0.140 0.000 2.173 44 G HA2 -0.025 3.935 3.960 0.000 0.000 0.142 44 G HA3 -0.025 3.935 3.960 0.000 0.000 0.142 44 G C -0.616 174.497 174.900 0.354 0.000 1.019 44 G CA -0.145 45.089 45.100 0.223 0.000 0.699 44 G HN 0.401 nan 8.290 nan 0.000 0.495 45 Y N -2.327 117.984 120.300 0.017 0.000 2.573 45 Y HA 0.702 5.252 4.550 0.000 0.000 0.328 45 Y C -0.545 175.369 175.900 0.024 0.000 1.170 45 Y CA -2.265 55.847 58.100 0.020 0.000 1.078 45 Y CB 0.591 39.063 38.460 0.021 0.000 1.341 45 Y HN 0.031 nan 8.280 nan 0.000 0.459 46 R N 2.378 122.906 120.500 0.048 0.000 2.351 46 R HA 0.701 5.041 4.340 0.000 0.000 0.321 46 R C -0.635 175.673 176.300 0.014 0.000 1.182 46 R CA 0.399 56.489 56.100 -0.017 0.000 1.011 46 R CB -0.026 30.290 30.300 0.027 0.000 1.048 46 R HN 0.886 nan 8.270 nan 0.000 0.490 47 A N 3.590 126.347 122.820 -0.106 0.000 2.564 47 A HA 0.746 5.066 4.320 0.000 0.000 0.288 47 A C -1.226 176.355 177.584 -0.006 0.000 1.164 47 A CA -0.745 51.300 52.037 0.013 0.000 0.712 47 A CB 1.893 20.963 19.000 0.116 0.000 1.303 47 A HN 0.638 nan 8.150 nan 0.000 0.418 48 I N -0.075 120.550 120.570 0.091 0.000 2.610 48 I HA 0.373 4.543 4.170 0.000 0.000 0.289 48 I C -0.995 175.213 176.117 0.151 0.000 1.163 48 I CA -0.230 61.123 61.300 0.089 0.000 1.044 48 I CB 1.850 39.897 38.000 0.079 0.000 1.251 48 I HN 0.818 nan 8.210 nan 0.000 0.424 49 Q N 7.207 127.068 119.800 0.102 0.000 2.303 49 Q HA 0.566 4.906 4.340 0.000 0.000 0.257 49 Q C -1.246 174.810 176.000 0.093 0.000 0.941 49 Q CA -0.591 55.270 55.803 0.097 0.000 0.931 49 Q CB 1.678 30.444 28.738 0.047 0.000 1.215 49 Q HN 0.644 nan 8.270 nan 0.000 0.437 50 V N 1.098 121.114 119.914 0.171 0.000 3.229 50 V HA 0.832 4.952 4.120 0.000 0.000 0.310 50 V C -0.534 175.652 176.094 0.152 0.000 1.206 50 V CA -0.231 62.162 62.300 0.155 0.000 1.051 50 V CB 2.052 34.016 31.823 0.235 0.000 1.183 50 V HN 0.848 nan 8.190 nan 0.000 0.466 51 T N -0.696 113.944 114.554 0.144 0.000 2.645 51 T HA 0.661 5.011 4.350 0.000 0.000 0.300 51 T C -0.039 174.779 174.700 0.198 0.000 1.210 51 T CA 0.386 62.593 62.100 0.179 0.000 1.034 51 T CB 1.461 70.311 68.868 -0.031 0.000 1.537 51 T HN 0.938 nan 8.240 nan 0.000 0.492 52 T N -1.157 113.524 114.554 0.212 0.000 3.408 52 T HA 0.254 4.604 4.350 0.000 0.000 0.274 52 T C 0.877 175.665 174.700 0.146 0.000 0.839 52 T CA 0.468 62.659 62.100 0.151 0.000 0.881 52 T CB -0.548 68.398 68.868 0.130 0.000 1.210 52 T HN 0.813 nan 8.240 nan 0.000 0.644 53 G N 1.020 109.939 108.800 0.200 0.000 2.485 53 G HA2 0.646 4.606 3.960 0.000 0.000 0.260 53 G HA3 0.646 4.606 3.960 0.000 0.000 0.260 53 G C -0.398 174.586 174.900 0.140 0.000 1.459 53 G CA 0.259 45.457 45.100 0.163 0.000 1.060 53 G HN 0.967 nan 8.290 nan 0.000 0.546 54 A N -1.124 121.769 122.820 0.120 0.000 2.549 54 A HA 0.554 4.874 4.320 0.000 0.000 0.306 54 A C -0.605 177.020 177.584 0.068 0.000 1.053 54 A CA -0.726 51.372 52.037 0.102 0.000 0.892 54 A CB 1.141 20.191 19.000 0.083 0.000 1.329 54 A HN 0.409 nan 8.150 nan 0.000 0.388 55 K N 1.362 121.790 120.400 0.048 0.000 2.109 55 K HA 0.348 4.668 4.320 0.000 0.000 0.243 55 K C 0.738 177.342 176.600 0.006 0.000 1.006 55 K CA -0.559 55.738 56.287 0.017 0.000 0.917 55 K CB 0.957 33.449 32.500 -0.013 0.000 1.081 55 K HN 0.784 nan 8.250 nan 0.000 0.468 56 K N 0.475 120.875 120.400 -0.000 0.000 2.630 56 K HA 0.168 4.488 4.320 0.000 0.000 0.204 56 K C 0.567 177.159 176.600 -0.014 0.000 1.024 56 K CA 0.650 56.935 56.287 -0.002 0.000 1.157 56 K CB -0.429 32.071 32.500 -0.001 0.000 0.899 56 K HN 0.561 nan 8.250 nan 0.000 0.501 57 A N 1.048 123.852 122.820 -0.026 0.000 4.176 57 A HA -0.337 3.983 4.320 0.000 0.000 0.267 57 A C 1.627 179.186 177.584 -0.042 0.000 0.896 57 A CA 1.750 53.763 52.037 -0.041 0.000 1.058 57 A CB -2.019 16.964 19.000 -0.028 0.000 1.051 57 A HN 0.695 nan 8.150 nan 0.000 0.794 58 N N -0.809 117.872 118.700 -0.031 0.000 2.395 58 N HA -0.036 4.704 4.740 0.000 0.000 0.175 58 N C 0.539 176.029 175.510 -0.034 0.000 1.029 58 N CA 0.551 53.584 53.050 -0.028 0.000 0.897 58 N CB -0.020 38.456 38.487 -0.018 0.000 0.991 58 N HN 0.511 nan 8.380 nan 0.000 0.441 59 R N 1.209 121.686 120.500 -0.038 0.000 3.760 59 R HA 0.209 4.549 4.340 0.000 0.000 0.310 59 R C -0.720 175.539 176.300 -0.068 0.000 1.414 59 R CA -0.204 55.871 56.100 -0.042 0.000 1.410 59 R CB 0.006 30.289 30.300 -0.029 0.000 1.459 59 R HN -0.000 nan 8.270 nan 0.000 0.663 60 V N -2.052 117.811 119.914 -0.085 0.000 2.559 60 V HA 0.339 4.459 4.120 0.000 0.000 0.289 60 V C 0.458 176.482 176.094 -0.116 0.000 1.036 60 V CA -1.120 61.101 62.300 -0.132 0.000 0.887 60 V CB 1.318 33.029 31.823 -0.187 0.000 1.022 60 V HN 0.329 nan 8.190 nan 0.000 0.442 61 T N 1.235 115.727 114.554 -0.103 0.000 2.795 61 T HA 0.273 4.623 4.350 0.000 0.000 0.314 61 T C 1.114 175.763 174.700 -0.086 0.000 1.069 61 T CA 0.381 62.435 62.100 -0.077 0.000 1.071 61 T CB 0.927 69.759 68.868 -0.059 0.000 0.988 61 T HN 0.645 nan 8.240 nan 0.000 0.543 62 K N 1.713 122.079 120.400 -0.057 0.000 2.044 62 K HA -0.016 4.304 4.320 0.000 0.000 0.210 62 K C -0.588 175.985 176.600 -0.045 0.000 1.049 62 K CA 1.701 57.959 56.287 -0.048 0.000 0.927 62 K CB -1.607 30.878 32.500 -0.027 0.000 0.713 62 K HN 0.523 nan 8.250 nan 0.000 0.443 63 P HA -0.127 nan 4.420 nan 0.000 0.217 63 P C -0.159 177.129 177.300 -0.021 0.000 1.150 63 P CA 1.113 64.215 63.100 0.004 0.000 0.832 63 P CB 0.096 31.802 31.700 0.010 0.000 0.787 64 E N -1.231 118.902 120.200 -0.113 0.000 2.352 64 E HA 0.154 4.504 4.350 0.000 0.000 0.197 64 E C 0.886 177.159 176.600 -0.546 0.000 1.224 64 E CA 0.093 56.328 56.400 -0.275 0.000 1.118 64 E CB -0.279 29.275 29.700 -0.243 0.000 1.198 64 E HN 0.219 nan 8.360 nan 0.000 0.454 65 A N -0.872 121.756 122.820 -0.320 0.000 1.519 65 A HA 0.172 4.492 4.320 0.000 0.000 0.210 65 A C 1.957 179.545 177.584 0.006 0.000 1.889 65 A CA 0.308 52.177 52.037 -0.279 0.000 1.478 65 A CB -0.662 18.226 19.000 -0.187 0.000 1.432 65 A HN 0.344 nan 8.150 nan 0.000 0.340 66 G N -0.490 108.330 108.800 0.033 0.000 2.475 66 G HA2 -0.316 3.644 3.960 0.000 0.000 0.220 66 G HA3 -0.316 3.644 3.960 0.000 0.000 0.220 66 G C 1.474 176.465 174.900 0.152 0.000 1.125 66 G CA 1.677 46.822 45.100 0.075 0.000 0.755 66 G HN 0.638 nan 8.290 nan 0.000 0.565 67 H N 0.152 119.313 119.070 0.151 0.000 2.363 67 H HA 0.044 4.600 4.556 0.000 0.000 0.301 67 H C 2.314 177.817 175.328 0.292 0.000 1.074 67 H CA 1.129 57.304 56.048 0.211 0.000 1.354 67 H CB -0.354 29.563 29.762 0.258 0.000 1.397 67 H HN 0.461 nan 8.280 nan 0.000 0.516 68 F N 0.677 120.761 119.950 0.223 0.000 2.084 68 F HA -0.124 4.403 4.527 -0.000 0.000 0.296 68 F C 3.061 178.906 175.800 0.075 0.000 1.111 68 F CA 0.560 58.648 58.000 0.148 0.000 1.224 68 F CB -0.348 38.700 39.000 0.080 0.000 0.991 68 F HN 0.218 nan 8.300 nan 0.000 0.471 69 A N -0.132 122.847 122.820 0.264 0.000 1.978 69 A HA -0.233 4.087 4.320 0.000 0.000 0.220 69 A C 2.075 179.708 177.584 0.082 0.000 1.170 69 A CA 1.370 53.486 52.037 0.132 0.000 0.636 69 A CB -0.662 18.388 19.000 0.083 0.000 0.810 69 A HN 0.193 nan 8.150 nan 0.000 0.448 70 K N -0.453 119.988 120.400 0.069 0.000 2.574 70 K HA 0.157 4.477 4.320 0.000 0.000 0.193 70 K C 0.452 177.046 176.600 -0.009 0.000 1.035 70 K CA 0.818 57.105 56.287 -0.001 0.000 0.982 70 K CB -0.462 31.996 32.500 -0.071 0.000 0.795 70 K HN 0.559 nan 8.250 nan 0.000 0.491 71 A N -1.340 121.499 122.820 0.032 0.000 3.865 71 A HA 0.473 4.793 4.320 0.000 0.000 0.284 71 A C -0.219 177.392 177.584 0.045 0.000 1.105 71 A CA -0.126 51.925 52.037 0.023 0.000 0.605 71 A CB -0.249 18.755 19.000 0.007 0.000 1.594 71 A HN 0.054 nan 8.150 nan 0.000 0.741 72 G N 0.609 109.430 108.800 0.035 0.000 3.003 72 G HA2 0.461 4.421 3.960 0.000 0.000 0.266 72 G HA3 0.461 4.421 3.960 0.000 0.000 0.266 72 G C 0.294 175.233 174.900 0.065 0.000 0.755 72 G CA 0.616 45.741 45.100 0.042 0.000 2.061 72 G HN 1.396 nan 8.290 nan 0.000 0.599 73 V N 0.863 120.846 119.914 0.114 0.000 2.814 73 V HA 0.191 4.311 4.120 0.000 0.000 0.307 73 V C 0.558 176.758 176.094 0.178 0.000 1.089 73 V CA 0.828 63.253 62.300 0.208 0.000 1.212 73 V CB 1.060 33.004 31.823 0.202 0.000 0.912 73 V HN 0.761 nan 8.190 nan 0.000 0.497 74 E N 4.543 124.903 120.200 0.267 0.000 2.847 74 E HA 0.385 4.735 4.350 0.000 0.000 0.233 74 E C -0.099 176.654 176.600 0.256 0.000 1.052 74 E CA 0.399 56.913 56.400 0.191 0.000 1.179 74 E CB 0.374 30.144 29.700 0.116 0.000 1.080 74 E HN 1.597 nan 8.360 nan 0.000 0.401 75 A N -0.323 122.711 122.820 0.357 0.000 6.319 75 A HA 0.108 4.428 4.320 0.000 0.000 0.281 75 A C 0.612 178.499 177.584 0.504 0.000 2.002 75 A CA 0.883 53.102 52.037 0.303 0.000 0.752 75 A CB -1.342 17.729 19.000 0.118 0.000 1.139 75 A HN 1.216 nan 8.150 nan 0.000 0.391 76 G N -2.918 106.081 108.800 0.332 0.000 2.282 76 G HA2 0.491 4.451 3.960 0.000 0.000 0.274 76 G HA3 0.491 4.451 3.960 0.000 0.000 0.274 76 G C -0.089 174.922 174.900 0.186 0.000 1.718 76 G CA 0.425 45.690 45.100 0.275 0.000 0.927 76 G HN 1.173 nan 8.290 nan 0.000 0.733 77 R N 0.158 120.758 120.500 0.167 0.000 2.159 77 R HA 0.197 4.537 4.340 0.000 0.000 0.237 77 R C 1.489 177.787 176.300 -0.004 0.000 1.131 77 R CA 1.694 57.873 56.100 0.131 0.000 0.982 77 R CB 0.052 30.500 30.300 0.246 0.000 0.868 77 R HN 1.297 nan 8.270 nan 0.000 0.453 78 G N -1.200 107.498 108.800 -0.170 0.000 2.349 78 G HA2 0.334 4.294 3.960 0.000 0.000 0.294 78 G HA3 0.334 4.294 3.960 0.000 0.000 0.294 78 G C -2.017 172.387 174.900 -0.827 0.000 1.380 78 G CA -0.957 43.805 45.100 -0.564 0.000 0.811 78 G HN -0.115 nan 8.290 nan 0.000 0.519 79 L N -0.012 120.682 121.223 -0.882 0.000 2.334 79 L HA 0.704 5.044 4.340 0.000 0.000 0.276 79 L C -0.872 175.517 176.870 -0.802 0.000 1.014 79 L CA -0.650 53.809 54.840 -0.634 0.000 0.815 79 L CB 1.483 43.300 42.059 -0.404 0.000 1.268 79 L HN 0.610 nan 8.230 nan 0.000 0.428 80 W N 1.515 122.778 121.300 -0.062 0.000 2.900 80 W HA 0.356 5.016 4.660 0.000 0.000 0.336 80 W C 0.128 176.558 176.519 -0.148 0.000 1.064 80 W CA -0.582 56.688 57.345 -0.126 0.000 1.237 80 W CB 2.214 31.590 29.460 -0.140 0.000 1.391 80 W HN 0.538 nan 8.180 nan 0.000 0.468 81 E N 0.883 121.079 120.200 -0.007 0.000 2.369 81 E HA 0.436 4.786 4.350 0.000 0.000 0.255 81 E C -1.306 175.180 176.600 -0.190 0.000 1.172 81 E CA 0.277 56.677 56.400 -0.001 0.000 0.932 81 E CB 0.608 30.332 29.700 0.040 0.000 1.040 81 E HN 0.161 nan 8.360 nan 0.000 0.454 82 F N 1.482 121.505 119.950 0.123 0.000 3.397 82 F HA 0.205 4.732 4.527 -0.000 0.000 0.406 82 F C -0.740 175.113 175.800 0.088 0.000 1.166 82 F CA -0.714 57.343 58.000 0.096 0.000 1.322 82 F CB 0.543 39.586 39.000 0.072 0.000 2.322 82 F HN 0.234 nan 8.300 nan 0.000 0.709 83 R N 2.507 123.162 120.500 0.259 0.000 2.523 83 R HA 0.301 4.641 4.340 0.000 0.000 0.281 83 R C -0.443 175.963 176.300 0.176 0.000 0.969 83 R CA 0.277 56.505 56.100 0.215 0.000 1.093 83 R CB -0.045 30.360 30.300 0.175 0.000 0.917 83 R HN 0.539 nan 8.270 nan 0.000 0.408 84 L N -0.545 120.754 121.223 0.127 0.000 2.250 84 L HA 1.013 5.353 4.340 0.000 0.000 0.252 84 L C -0.479 176.425 176.870 0.056 0.000 1.054 84 L CA -1.235 53.652 54.840 0.077 0.000 0.856 84 L CB 1.526 43.611 42.059 0.043 0.000 1.443 84 L HN 0.625 nan 8.230 nan 0.000 0.427 85 A N -1.060 121.780 122.820 0.033 0.000 2.597 85 A HA 0.702 5.022 4.320 0.000 0.000 0.292 85 A C -0.949 176.642 177.584 0.011 0.000 1.057 85 A CA -0.392 51.661 52.037 0.026 0.000 0.674 85 A CB 0.919 19.940 19.000 0.036 0.000 1.278 85 A HN 0.801 nan 8.150 nan 0.000 0.416 86 E N -1.099 119.107 120.200 0.009 0.000 2.360 86 E HA -0.132 4.218 4.350 0.000 0.000 0.238 86 E C 0.310 176.905 176.600 -0.007 0.000 1.186 86 E CA 2.055 58.457 56.400 0.003 0.000 0.719 86 E CB -1.791 27.912 29.700 0.005 0.000 1.236 86 E HN 2.329 nan 8.360 nan 0.000 0.386 87 G N -0.642 108.150 108.800 -0.013 0.000 2.321 87 G HA2 0.454 4.414 3.960 0.000 0.000 0.298 87 G HA3 0.454 4.414 3.960 0.000 0.000 0.298 87 G C -1.492 173.384 174.900 -0.041 0.000 1.385 87 G CA -0.243 44.839 45.100 -0.030 0.000 0.856 87 G HN 0.067 nan 8.290 nan 0.000 0.584 88 E N -0.702 119.456 120.200 -0.070 0.000 2.449 88 E HA 0.734 5.084 4.350 0.000 0.000 0.278 88 E C -1.162 175.332 176.600 -0.176 0.000 0.992 88 E CA -0.999 55.351 56.400 -0.083 0.000 0.807 88 E CB 2.010 31.687 29.700 -0.039 0.000 1.350 88 E HN 0.454 nan 8.360 nan 0.000 0.462 89 E N -0.009 120.089 120.200 -0.169 0.000 2.238 89 E HA 0.474 4.824 4.350 0.000 0.000 0.267 89 E C -1.277 175.231 176.600 -0.153 0.000 0.887 89 E CA -0.849 55.380 56.400 -0.286 0.000 0.769 89 E CB 0.792 30.383 29.700 -0.181 0.000 1.187 89 E HN 0.325 nan 8.360 nan 0.000 0.416 90 F N 2.286 122.224 119.950 -0.021 0.000 2.538 90 F HA 0.011 4.538 4.527 0.000 0.000 0.382 90 F C 2.079 177.868 175.800 -0.019 0.000 1.069 90 F CA 0.198 58.187 58.000 -0.019 0.000 1.138 90 F CB -0.355 38.633 39.000 -0.019 0.000 1.068 90 F HN 0.527 nan 8.300 nan 0.000 0.556 91 T N 2.395 117.038 114.554 0.149 0.000 2.718 91 T HA -0.216 4.134 4.350 0.000 0.000 0.266 91 T C 1.053 175.794 174.700 0.068 0.000 1.033 91 T CA 1.361 63.504 62.100 0.072 0.000 1.151 91 T CB -0.161 68.733 68.868 0.044 0.000 0.853 91 T HN 0.326 nan 8.240 nan 0.000 0.466 92 V N 1.057 121.025 119.914 0.091 0.000 2.963 92 V HA 0.498 4.618 4.120 0.000 0.000 0.306 92 V C 1.231 177.369 176.094 0.074 0.000 1.077 92 V CA -0.088 62.252 62.300 0.066 0.000 1.124 92 V CB 0.616 32.470 31.823 0.052 0.000 0.987 92 V HN 0.516 nan 8.190 nan 0.000 0.487 93 G N 3.983 112.811 108.800 0.047 0.000 2.577 93 G HA2 -0.071 3.889 3.960 0.000 0.000 0.290 93 G HA3 -0.071 3.889 3.960 0.000 0.000 0.290 93 G C 0.560 175.494 174.900 0.056 0.000 0.703 93 G CA 0.531 45.654 45.100 0.038 0.000 2.032 93 G HN 0.979 nan 8.290 nan 0.000 0.508 94 Q N 1.934 121.777 119.800 0.072 0.000 2.500 94 Q HA -0.087 4.253 4.340 0.000 0.000 0.213 94 Q C 1.718 177.738 176.000 0.034 0.000 0.974 94 Q CA 0.727 56.588 55.803 0.097 0.000 0.918 94 Q CB -0.172 28.606 28.738 0.067 0.000 0.980 94 Q HN 0.969 nan 8.270 nan 0.000 0.505 95 S N -0.048 115.659 115.700 0.011 0.000 3.336 95 S HA -0.191 4.279 4.470 0.000 0.000 0.362 95 S C 0.145 174.722 174.600 -0.038 0.000 0.941 95 S CA 0.508 58.703 58.200 -0.008 0.000 1.297 95 S CB -2.699 60.505 63.200 0.006 0.000 0.915 95 S HN 0.446 nan 8.310 nan 0.000 0.527 96 I N -0.885 119.640 120.570 -0.076 0.000 2.575 96 I HA 0.656 4.826 4.170 0.000 0.000 0.285 96 I C 0.791 176.818 176.117 -0.150 0.000 1.085 96 I CA -0.481 60.743 61.300 -0.126 0.000 1.403 96 I CB 1.169 39.059 38.000 -0.183 0.000 1.409 96 I HN 0.434 nan 8.210 nan 0.000 0.557 97 S N 3.013 118.615 115.700 -0.164 0.000 2.786 97 S HA 0.398 4.868 4.470 0.000 0.000 0.302 97 S C 1.140 175.583 174.600 -0.262 0.000 1.080 97 S CA -0.162 57.936 58.200 -0.170 0.000 0.925 97 S CB 1.310 64.449 63.200 -0.101 0.000 1.325 97 S HN 0.687 nan 8.310 nan 0.000 0.576 98 V N 1.012 120.805 119.914 -0.200 0.000 2.469 98 V HA -0.126 3.994 4.120 0.000 0.000 0.251 98 V C 1.832 177.804 176.094 -0.203 0.000 1.064 98 V CA 2.491 64.665 62.300 -0.210 0.000 1.066 98 V CB -1.854 29.933 31.823 -0.059 0.000 0.667 98 V HN 0.828 nan 8.190 nan 0.000 0.461 99 E N 1.473 121.587 120.200 -0.145 0.000 2.284 99 E HA -0.217 4.133 4.350 0.000 0.000 0.200 99 E C 2.028 178.547 176.600 -0.135 0.000 1.008 99 E CA 1.455 57.795 56.400 -0.100 0.000 0.829 99 E CB -0.935 28.718 29.700 -0.078 0.000 0.744 99 E HN 0.518 nan 8.360 nan 0.000 0.491 100 L N 0.228 121.282 121.223 -0.283 0.000 2.081 100 L HA -0.109 4.231 4.340 0.000 0.000 0.212 100 L C 0.857 177.633 176.870 -0.156 0.000 1.080 100 L CA 1.723 56.361 54.840 -0.337 0.000 0.754 100 L CB -0.595 41.075 42.059 -0.648 0.000 0.893 100 L HN 0.206 nan 8.230 nan 0.000 0.433 101 F N -0.496 119.417 119.950 -0.062 0.000 2.752 101 F HA 0.224 4.751 4.527 0.000 0.000 0.332 101 F C 1.523 177.300 175.800 -0.038 0.000 1.188 101 F CA -0.436 57.534 58.000 -0.050 0.000 1.296 101 F CB -0.192 38.777 39.000 -0.050 0.000 1.526 101 F HN 0.071 nan 8.300 nan 0.000 0.576 102 A N 0.314 123.201 122.820 0.111 0.000 1.833 102 A HA -0.092 4.228 4.320 0.000 0.000 0.215 102 A C 1.212 178.828 177.584 0.055 0.000 1.275 102 A CA 0.830 52.902 52.037 0.057 0.000 0.602 102 A CB -0.302 18.712 19.000 0.022 0.000 0.929 102 A HN 0.290 nan 8.150 nan 0.000 0.462 103 D N 0.892 121.317 120.400 0.042 0.000 2.741 103 D HA 0.381 5.021 4.640 0.000 0.000 0.233 103 D C -1.151 175.165 176.300 0.027 0.000 1.160 103 D CA 0.304 54.320 54.000 0.027 0.000 1.003 103 D CB 0.353 41.163 40.800 0.017 0.000 1.064 103 D HN 0.051 nan 8.370 nan 0.000 0.503 104 V N 1.390 121.322 119.914 0.030 0.000 2.525 104 V HA 0.201 4.321 4.120 0.000 0.000 0.299 104 V C 0.595 176.668 176.094 -0.036 0.000 1.034 104 V CA -0.864 61.435 62.300 -0.001 0.000 0.863 104 V CB 2.361 34.190 31.823 0.009 0.000 0.999 104 V HN -0.024 nan 8.190 nan 0.000 0.423 105 K N 2.320 122.694 120.400 -0.044 0.000 2.399 105 K HA 0.354 4.674 4.320 0.000 0.000 0.204 105 K C 0.979 177.535 176.600 -0.072 0.000 1.023 105 K CA 0.156 56.413 56.287 -0.050 0.000 1.127 105 K CB 0.214 32.697 32.500 -0.030 0.000 0.856 105 K HN 0.558 nan 8.250 nan 0.000 0.514 106 K N -0.338 120.000 120.400 -0.103 0.000 2.558 106 K HA 0.326 4.646 4.320 0.000 0.000 0.191 106 K C -0.265 176.238 176.600 -0.161 0.000 1.085 106 K CA 0.294 56.512 56.287 -0.116 0.000 1.163 106 K CB -0.098 32.335 32.500 -0.111 0.000 1.559 106 K HN -0.168 nan 8.250 nan 0.000 0.466 107 V N 0.534 120.303 119.914 -0.242 0.000 3.465 107 V HA -0.207 3.913 4.120 0.000 0.000 0.497 107 V C -0.367 175.630 176.094 -0.162 0.000 0.682 107 V CA 0.912 63.044 62.300 -0.280 0.000 2.045 107 V CB -0.230 31.441 31.823 -0.254 0.000 2.481 107 V HN 0.687 nan 8.190 nan 0.000 0.506 108 D N -0.110 120.206 120.400 -0.139 0.000 3.081 108 D HA 0.503 5.143 4.640 0.000 0.000 0.243 108 D C -0.083 176.180 176.300 -0.061 0.000 1.388 108 D CA 1.343 55.297 54.000 -0.077 0.000 1.245 108 D CB 0.837 41.608 40.800 -0.049 0.000 1.319 108 D HN 1.239 nan 8.370 nan 0.000 0.377 109 V N 0.705 120.587 119.914 -0.053 0.000 3.401 109 V HA -0.095 4.025 4.120 0.000 0.000 0.488 109 V C -0.930 175.142 176.094 -0.035 0.000 0.682 109 V CA 0.511 62.786 62.300 -0.042 0.000 2.033 109 V CB -1.116 30.680 31.823 -0.045 0.000 2.477 109 V HN 0.363 nan 8.190 nan 0.000 0.503 110 T N 3.081 117.613 114.554 -0.038 0.000 3.686 110 T HA 0.547 4.897 4.350 0.000 0.000 0.248 110 T C 0.557 175.231 174.700 -0.043 0.000 1.090 110 T CA 0.102 62.180 62.100 -0.036 0.000 1.659 110 T CB 0.931 69.781 68.868 -0.031 0.000 0.780 110 T HN 1.442 nan 8.240 nan 0.000 0.632 111 G N 1.729 110.505 108.800 -0.040 0.000 2.468 111 G HA2 0.404 4.364 3.960 0.000 0.000 0.264 111 G HA3 0.404 4.364 3.960 0.000 0.000 0.264 111 G C 1.102 175.988 174.900 -0.023 0.000 1.460 111 G CA 0.288 45.366 45.100 -0.037 0.000 1.060 111 G HN 0.515 nan 8.290 nan 0.000 0.543 112 T N -2.654 111.891 114.554 -0.015 0.000 3.379 112 T HA 0.395 4.745 4.350 0.000 0.000 0.194 112 T C 0.924 175.610 174.700 -0.024 0.000 0.806 112 T CA 1.150 63.243 62.100 -0.011 0.000 2.531 112 T CB -0.290 68.576 68.868 -0.003 0.000 1.786 112 T HN 1.101 nan 8.240 nan 0.000 0.360 113 S N -1.201 114.482 115.700 -0.027 0.000 2.643 113 S HA 0.294 4.764 4.470 0.000 0.000 0.266 113 S C 0.536 175.113 174.600 -0.039 0.000 1.130 113 S CA -0.209 57.967 58.200 -0.040 0.000 0.817 113 S CB 1.047 64.214 63.200 -0.054 0.000 1.107 113 S HN 0.805 nan 8.310 nan 0.000 0.471 114 K N 1.246 121.618 120.400 -0.048 0.000 1.971 114 K HA 0.136 4.456 4.320 0.000 0.000 0.221 114 K C 1.168 177.742 176.600 -0.043 0.000 1.050 114 K CA 1.616 57.878 56.287 -0.041 0.000 0.967 114 K CB -1.085 31.385 32.500 -0.050 0.000 0.733 114 K HN 1.821 nan 8.250 nan 0.000 0.445 115 G N 1.941 110.696 108.800 -0.075 0.000 2.427 115 G HA2 -0.120 3.840 3.960 0.000 0.000 0.193 115 G HA3 -0.120 3.840 3.960 0.000 0.000 0.193 115 G C 0.369 175.212 174.900 -0.096 0.000 1.086 115 G CA 0.085 45.138 45.100 -0.078 0.000 0.818 115 G HN 0.177 nan 8.290 nan 0.000 0.490 116 K N 0.370 120.647 120.400 -0.205 0.000 2.002 116 K HA 0.065 4.385 4.320 0.000 0.000 0.209 116 K C 2.518 178.860 176.600 -0.430 0.000 1.048 116 K CA 2.005 58.065 56.287 -0.379 0.000 0.930 116 K CB -0.620 31.360 32.500 -0.866 0.000 0.714 116 K HN 1.625 nan 8.250 nan 0.000 0.438 117 G N 1.466 110.005 108.800 -0.436 0.000 4.655 117 G HA2 -0.445 3.515 3.960 0.000 0.000 0.220 117 G HA3 -0.445 3.515 3.960 0.000 0.000 0.220 117 G C 1.239 175.978 174.900 -0.269 0.000 1.403 117 G CA 0.761 45.712 45.100 -0.248 0.000 0.931 117 G HN 0.310 nan 8.290 nan 0.000 0.654 118 F N 1.095 121.028 119.950 -0.029 0.000 2.111 118 F HA 0.237 4.764 4.527 0.000 0.000 0.300 118 F C 2.197 177.980 175.800 -0.029 0.000 1.088 118 F CA 1.875 59.861 58.000 -0.023 0.000 1.243 118 F CB -1.191 37.797 39.000 -0.019 0.000 0.996 118 F HN 2.124 nan 8.300 nan 0.000 0.483 119 A N 0.227 122.738 122.820 -0.515 0.000 5.553 119 A HA 0.252 4.572 4.320 0.000 0.000 0.268 119 A C 1.179 178.801 177.584 0.064 0.000 2.171 119 A CA 1.148 53.029 52.037 -0.259 0.000 0.714 119 A CB -2.173 16.745 19.000 -0.137 0.000 1.097 119 A HN 2.772 nan 8.150 nan 0.000 0.349 120 G N -2.553 106.275 108.800 0.047 0.000 2.999 120 G HA2 0.473 4.433 3.960 0.000 0.000 0.686 120 G HA3 0.473 4.433 3.960 0.000 0.000 0.686 120 G C 0.776 175.705 174.900 0.047 0.000 1.057 120 G CA 0.818 45.973 45.100 0.092 0.000 0.784 120 G HN 3.044 nan 8.290 nan 0.000 0.575 121 T N -1.052 113.512 114.554 0.015 0.000 2.625 121 T HA 0.451 4.801 4.350 0.000 0.000 0.357 121 T C 1.766 176.452 174.700 -0.024 0.000 1.053 121 T CA 1.596 63.615 62.100 -0.136 0.000 1.037 121 T CB 0.741 69.343 68.868 -0.443 0.000 1.123 121 T HN 2.314 nan 8.240 nan 0.000 0.520 122 V N -1.188 118.718 119.914 -0.012 0.000 0.449 122 V HA -0.269 3.851 4.120 0.000 0.000 0.083 122 V C 1.945 178.102 176.094 0.105 0.000 2.726 122 V CA 2.497 64.888 62.300 0.153 0.000 3.784 122 V CB -1.502 30.419 31.823 0.164 0.000 1.096 122 V HN 1.124 nan 8.190 nan 0.000 1.124 123 K N -0.175 120.262 120.400 0.062 0.000 2.353 123 K HA 0.128 4.448 4.320 0.000 0.000 0.206 123 K C 1.797 178.367 176.600 -0.049 0.000 1.191 123 K CA 0.769 57.090 56.287 0.057 0.000 0.897 123 K CB 0.364 32.956 32.500 0.154 0.000 1.283 123 K HN 0.560 nan 8.250 nan 0.000 0.477 124 R N -1.137 119.274 120.500 -0.148 0.000 2.319 124 R HA 0.007 4.347 4.340 0.000 0.000 0.204 124 R C 0.370 176.265 176.300 -0.675 0.000 0.954 124 R CA 0.783 56.635 56.100 -0.414 0.000 1.066 124 R CB -0.320 29.701 30.300 -0.466 0.000 0.991 124 R HN 0.245 nan 8.270 nan 0.000 0.486 125 W N -0.474 120.718 121.300 -0.180 0.000 1.262 125 W HA 0.322 4.982 4.660 -0.000 0.000 0.190 125 W C -0.464 176.015 176.519 -0.067 0.000 0.745 125 W CA -0.848 56.369 57.345 -0.212 0.000 0.841 125 W CB 0.682 29.810 29.460 -0.553 0.000 0.861 125 W HN -0.019 nan 8.180 nan 0.000 0.455 126 N N 1.637 120.441 118.700 0.173 0.000 2.705 126 N HA -0.212 4.528 4.740 0.000 0.000 0.255 126 N C -0.021 175.702 175.510 0.355 0.000 1.008 126 N CA 1.225 54.400 53.050 0.209 0.000 0.742 126 N CB -1.530 37.061 38.487 0.173 0.000 0.906 126 N HN 0.235 nan 8.380 nan 0.000 0.541 127 F N 0.363 120.403 119.950 0.150 0.000 2.050 127 F HA 0.186 4.713 4.527 -0.000 0.000 0.251 127 F C 1.561 177.408 175.800 0.078 0.000 1.053 127 F CA -0.425 57.639 58.000 0.107 0.000 1.191 127 F CB 0.468 39.532 39.000 0.106 0.000 1.806 127 F HN -0.134 nan 8.300 nan 0.000 0.529 128 R N 0.185 120.822 120.500 0.229 0.000 2.435 128 R HA 0.215 4.555 4.340 0.000 0.000 0.308 128 R C -1.061 175.305 176.300 0.110 0.000 0.975 128 R CA -0.507 55.662 56.100 0.116 0.000 0.867 128 R CB 1.627 31.947 30.300 0.034 0.000 1.171 128 R HN 0.430 nan 8.270 nan 0.000 0.470 129 T N 3.085 117.707 114.554 0.113 0.000 2.866 129 T HA -0.088 4.262 4.350 0.000 0.000 0.293 129 T C 0.250 174.999 174.700 0.082 0.000 1.005 129 T CA 0.757 62.919 62.100 0.104 0.000 1.162 129 T CB 0.366 69.287 68.868 0.088 0.000 0.968 129 T HN 0.353 nan 8.240 nan 0.000 0.530 130 Q N 2.993 122.848 119.800 0.090 0.000 2.288 130 Q HA 0.120 4.460 4.340 0.000 0.000 0.258 130 Q C -0.206 175.849 176.000 0.093 0.000 0.957 130 Q CA -1.031 54.820 55.803 0.079 0.000 0.919 130 Q CB 0.481 29.266 28.738 0.079 0.000 1.185 130 Q HN 0.694 nan 8.270 nan 0.000 0.408 131 D N 2.196 122.642 120.400 0.078 0.000 3.046 131 D HA -0.144 4.496 4.640 0.000 0.000 0.213 131 D C -0.155 176.193 176.300 0.080 0.000 1.074 131 D CA 0.546 54.592 54.000 0.077 0.000 0.785 131 D CB 0.446 41.306 40.800 0.101 0.000 1.160 131 D HN 0.501 nan 8.370 nan 0.000 0.524 132 A N 1.934 124.753 122.820 -0.002 0.000 2.476 132 A HA 0.372 4.692 4.320 0.000 0.000 0.263 132 A C 0.731 178.198 177.584 -0.194 0.000 1.342 132 A CA 0.137 52.071 52.037 -0.172 0.000 0.926 132 A CB -0.081 18.720 19.000 -0.331 0.000 1.019 132 A HN 0.630 nan 8.150 nan 0.000 0.515 133 T N -2.334 112.189 114.554 -0.053 0.000 2.612 133 T HA 0.378 4.728 4.350 0.000 0.000 0.296 133 T C -0.529 174.183 174.700 0.020 0.000 1.148 133 T CA -0.308 61.738 62.100 -0.089 0.000 1.077 133 T CB 0.392 69.137 68.868 -0.205 0.000 1.591 133 T HN 0.333 nan 8.240 nan 0.000 0.479 134 H N 0.398 119.471 119.070 0.004 0.000 2.527 134 H HA -0.210 4.346 4.556 0.000 0.000 0.321 134 H C 1.006 176.347 175.328 0.022 0.000 1.092 134 H CA 2.111 58.166 56.048 0.011 0.000 1.118 134 H CB -1.587 28.181 29.762 0.009 0.000 1.536 134 H HN 1.400 nan 8.280 nan 0.000 0.407 135 G N 0.542 109.401 108.800 0.099 0.000 2.669 135 G HA2 -0.318 3.642 3.960 0.000 0.000 0.250 135 G HA3 -0.318 3.642 3.960 0.000 0.000 0.250 135 G C -0.056 174.907 174.900 0.105 0.000 1.247 135 G CA 0.747 45.900 45.100 0.087 0.000 0.958 135 G HN 0.947 nan 8.290 nan 0.000 0.559 136 N N -0.747 118.013 118.700 0.100 0.000 3.541 136 N HA 0.037 4.777 4.740 0.000 0.000 0.292 136 N C -0.671 174.903 175.510 0.106 0.000 1.964 136 N CA 1.350 54.468 53.050 0.114 0.000 2.344 136 N CB -0.410 38.182 38.487 0.174 0.000 0.672 136 N HN 1.356 nan 8.380 nan 0.000 0.620 137 S N 4.493 120.214 115.700 0.035 0.000 2.552 137 S HA 0.516 4.986 4.470 0.000 0.000 0.314 137 S C -0.056 174.492 174.600 -0.087 0.000 1.099 137 S CA -0.833 57.357 58.200 -0.017 0.000 1.070 137 S CB 1.519 64.719 63.200 -0.000 0.000 0.998 137 S HN 0.628 nan 8.310 nan 0.000 0.474 138 L N 1.503 122.603 121.223 -0.205 0.000 3.634 138 L HA -0.175 4.165 4.340 0.000 0.000 0.423 138 L C 0.396 177.164 176.870 -0.169 0.000 1.253 138 L CA 0.677 55.390 54.840 -0.212 0.000 0.885 138 L CB -3.174 38.825 42.059 -0.100 0.000 1.789 138 L HN 0.812 nan 8.230 nan 0.000 0.904 139 S N -2.274 113.299 115.700 -0.212 0.000 3.078 139 S HA 0.205 4.675 4.470 0.000 0.000 0.248 139 S C 1.185 175.813 174.600 0.047 0.000 0.857 139 S CA -0.531 57.638 58.200 -0.052 0.000 1.139 139 S CB 0.175 63.377 63.200 0.003 0.000 1.186 139 S HN 0.455 nan 8.310 nan 0.000 0.567 140 H N 2.865 121.955 119.070 0.034 0.000 2.518 140 H HA -0.003 4.553 4.556 0.000 0.000 0.292 140 H C 0.905 176.261 175.328 0.045 0.000 1.068 140 H CA 1.112 57.181 56.048 0.034 0.000 1.275 140 H CB -0.000 29.777 29.762 0.025 0.000 1.375 140 H HN 0.614 nan 8.280 nan 0.000 0.563 141 R N -1.427 119.162 120.500 0.149 0.000 3.179 141 R HA 0.426 4.766 4.340 0.000 0.000 0.288 141 R C -1.537 174.831 176.300 0.112 0.000 1.263 141 R CA -0.403 55.774 56.100 0.129 0.000 1.013 141 R CB -0.125 30.250 30.300 0.126 0.000 1.379 141 R HN 0.011 nan 8.270 nan 0.000 0.367 142 V N -1.126 118.860 119.914 0.120 0.000 3.202 142 V HA 0.691 4.811 4.120 0.000 0.000 0.306 142 V C -2.013 174.189 176.094 0.179 0.000 1.283 142 V CA -1.923 60.451 62.300 0.123 0.000 1.065 142 V CB 1.384 33.250 31.823 0.072 0.000 1.079 142 V HN 0.348 nan 8.190 nan 0.000 0.448 143 P HA 0.255 nan 4.420 nan 0.000 0.203 143 P C 0.526 177.902 177.300 0.127 0.000 0.967 143 P CA 2.152 65.415 63.100 0.271 0.000 0.946 143 P CB -0.456 31.366 31.700 0.202 0.000 0.690 144 G N -1.454 107.386 108.800 0.067 0.000 3.435 144 G HA2 0.176 4.136 3.960 0.000 0.000 0.683 144 G HA3 0.176 4.136 3.960 0.000 0.000 0.683 144 G C -0.197 174.693 174.900 -0.017 0.000 1.189 144 G CA -0.239 44.864 45.100 0.006 0.000 1.069 144 G HN 0.535 nan 8.290 nan 0.000 0.508 145 S N 0.571 116.267 115.700 -0.006 0.000 3.242 145 S HA -0.255 4.215 4.470 0.000 0.000 0.357 145 S C 1.919 176.516 174.600 -0.005 0.000 0.897 145 S CA 1.474 59.669 58.200 -0.009 0.000 1.349 145 S CB -1.394 61.793 63.200 -0.021 0.000 0.981 145 S HN 2.093 nan 8.310 nan 0.000 0.558 146 I N 1.571 122.148 120.570 0.012 0.000 2.286 146 I HA 0.253 4.423 4.170 0.000 0.000 0.248 146 I C 1.423 177.553 176.117 0.021 0.000 1.115 146 I CA 1.049 62.363 61.300 0.024 0.000 1.392 146 I CB -0.574 37.443 38.000 0.027 0.000 1.065 146 I HN 0.566 nan 8.210 nan 0.000 0.418 147 G N -0.076 108.728 108.800 0.007 0.000 3.212 147 G HA2 0.529 4.489 3.960 0.000 0.000 0.188 147 G HA3 0.529 4.489 3.960 0.000 0.000 0.188 147 G C -0.111 174.802 174.900 0.022 0.000 1.254 147 G CA -0.098 45.007 45.100 0.009 0.000 0.957 147 G HN 0.306 nan 8.290 nan 0.000 0.596 148 Q N -1.307 118.502 119.800 0.017 0.000 2.362 148 Q HA 0.337 4.677 4.340 0.000 0.000 0.190 148 Q C 0.131 176.132 176.000 0.002 0.000 0.763 148 Q CA -0.302 55.515 55.803 0.024 0.000 0.681 148 Q CB 0.399 29.174 28.738 0.061 0.000 2.020 148 Q HN 0.445 nan 8.270 nan 0.000 0.483 149 N N -0.877 117.822 118.700 -0.001 0.000 3.662 149 N HA 0.057 4.797 4.740 0.000 0.000 0.343 149 N C 0.662 176.161 175.510 -0.018 0.000 1.583 149 N CA -0.241 52.803 53.050 -0.010 0.000 0.710 149 N CB 0.625 39.110 38.487 -0.002 0.000 2.746 149 N HN 0.240 nan 8.380 nan 0.000 0.577 150 Q N 0.193 119.985 119.800 -0.013 0.000 1.975 150 Q HA -0.105 4.235 4.340 0.000 0.000 0.205 150 Q C 1.155 177.148 176.000 -0.012 0.000 0.990 150 Q CA 2.802 58.596 55.803 -0.015 0.000 0.845 150 Q CB -0.534 28.198 28.738 -0.010 0.000 0.913 150 Q HN 0.684 nan 8.270 nan 0.000 0.420 151 T N 1.336 115.890 114.554 0.001 0.000 2.635 151 T HA -0.204 4.146 4.350 0.000 0.000 0.265 151 T C -0.878 173.831 174.700 0.015 0.000 1.058 151 T CA 2.171 64.278 62.100 0.011 0.000 1.162 151 T CB -1.274 67.607 68.868 0.022 0.000 0.859 151 T HN 0.388 nan 8.240 nan 0.000 0.449 152 P HA 0.090 nan 4.420 nan 0.000 0.214 152 P C 1.414 178.661 177.300 -0.087 0.000 1.162 152 P CA 1.731 64.832 63.100 0.001 0.000 0.879 152 P CB -0.385 31.314 31.700 -0.002 0.000 0.786 153 G N -1.160 107.583 108.800 -0.095 0.000 3.400 153 G HA2 -0.201 3.759 3.960 0.000 0.000 0.209 153 G HA3 -0.201 3.759 3.960 0.000 0.000 0.209 153 G C 0.337 175.150 174.900 -0.145 0.000 1.411 153 G CA 0.565 45.604 45.100 -0.101 0.000 0.917 153 G HN 0.647 nan 8.290 nan 0.000 0.570 154 K N 0.127 120.381 120.400 -0.244 0.000 2.082 154 K HA 0.778 5.098 4.320 0.000 0.000 0.242 154 K C -0.668 175.679 176.600 -0.422 0.000 1.070 154 K CA -0.176 55.955 56.287 -0.260 0.000 0.892 154 K CB 1.086 33.461 32.500 -0.208 0.000 1.417 154 K HN 0.787 nan 8.250 nan 0.000 0.541 155 V N 1.910 121.625 119.914 -0.332 0.000 2.313 155 V HA 0.330 4.450 4.120 0.000 0.000 0.278 155 V C -0.390 175.544 176.094 -0.266 0.000 1.017 155 V CA -0.889 61.225 62.300 -0.310 0.000 0.823 155 V CB -0.217 31.538 31.823 -0.114 0.000 1.010 155 V HN 0.508 nan 8.190 nan 0.000 0.443 156 F N 2.786 122.726 119.950 -0.016 0.000 2.642 156 F HA 0.075 4.602 4.527 -0.000 0.000 0.371 156 F C 1.349 177.138 175.800 -0.017 0.000 1.120 156 F CA 0.041 58.031 58.000 -0.017 0.000 1.331 156 F CB 0.038 39.025 39.000 -0.022 0.000 1.044 156 F HN 0.428 nan 8.300 nan 0.000 0.594 157 K N 1.436 121.928 120.400 0.152 0.000 2.286 157 K HA 0.307 4.627 4.320 0.000 0.000 0.256 157 K C 1.306 177.953 176.600 0.079 0.000 0.999 157 K CA 0.377 56.716 56.287 0.087 0.000 0.908 157 K CB -0.130 32.412 32.500 0.070 0.000 0.981 157 K HN 0.906 nan 8.250 nan 0.000 0.500 158 G N 0.277 109.111 108.800 0.056 0.000 2.245 158 G HA2 -0.303 3.657 3.960 0.000 0.000 0.264 158 G HA3 -0.303 3.657 3.960 0.000 0.000 0.264 158 G C 0.213 175.089 174.900 -0.040 0.000 0.985 158 G CA 0.192 45.313 45.100 0.036 0.000 0.625 158 G HN 0.480 nan 8.290 nan 0.000 0.536 159 K N 1.973 122.364 120.400 -0.016 0.000 2.321 159 K HA -0.006 4.314 4.320 0.000 0.000 0.266 159 K C 0.746 177.232 176.600 -0.189 0.000 1.215 159 K CA 0.543 56.793 56.287 -0.062 0.000 1.225 159 K CB -0.249 32.261 32.500 0.016 0.000 0.827 159 K HN 0.558 nan 8.250 nan 0.000 0.478 160 K N 5.155 125.253 120.400 -0.504 0.000 2.366 160 K HA -0.116 4.204 4.320 0.000 0.000 0.272 160 K C 0.474 176.715 176.600 -0.598 0.000 1.151 160 K CA 0.697 56.250 56.287 -1.223 0.000 1.173 160 K CB -0.344 31.027 32.500 -1.882 0.000 0.853 160 K HN 0.520 nan 8.250 nan 0.000 0.473 161 M N 0.280 119.783 119.600 -0.162 0.000 2.284 161 M HA 0.446 4.926 4.480 0.000 0.000 0.229 161 M C -0.538 175.874 176.300 0.186 0.000 0.984 161 M CA -0.622 54.707 55.300 0.048 0.000 1.016 161 M CB 1.532 34.167 32.600 0.059 0.000 2.379 161 M HN 0.587 nan 8.290 nan 0.000 0.459 162 A N 2.035 124.979 122.820 0.206 0.000 6.182 162 A HA 0.254 4.574 4.320 0.000 0.000 0.285 162 A C 0.666 178.314 177.584 0.107 0.000 1.979 162 A CA 1.163 53.273 52.037 0.123 0.000 0.740 162 A CB -2.148 16.902 19.000 0.083 0.000 1.172 162 A HN 3.126 nan 8.150 nan 0.000 0.388 163 G N -2.530 106.285 108.800 0.025 0.000 2.911 163 G HA2 0.485 4.445 3.960 0.000 0.000 0.686 163 G HA3 0.485 4.445 3.960 0.000 0.000 0.686 163 G C -0.432 174.408 174.900 -0.101 0.000 1.136 163 G CA 0.806 45.901 45.100 -0.009 0.000 0.764 163 G HN 2.519 nan 8.290 nan 0.000 0.626 164 Q N 1.316 121.057 119.800 -0.099 0.000 3.042 164 Q HA 0.147 4.487 4.340 0.000 0.000 0.358 164 Q C 0.559 176.427 176.000 -0.219 0.000 1.064 164 Q CA 1.255 56.967 55.803 -0.152 0.000 1.188 164 Q CB 0.084 28.760 28.738 -0.103 0.000 0.967 164 Q HN 0.914 nan 8.270 nan 0.000 0.414 165 M N 4.759 124.166 119.600 -0.322 0.000 2.268 165 M HA 0.590 5.070 4.480 0.000 0.000 0.344 165 M C 0.106 176.221 176.300 -0.308 0.000 1.106 165 M CA 0.824 55.909 55.300 -0.359 0.000 1.010 165 M CB 0.840 33.168 32.600 -0.454 0.000 1.649 165 M HN 0.900 nan 8.290 nan 0.000 0.443 166 G N 3.913 112.572 108.800 -0.236 0.000 2.685 166 G HA2 -0.233 3.727 3.960 0.000 0.000 0.387 166 G HA3 -0.233 3.727 3.960 0.000 0.000 0.387 166 G C -0.491 174.332 174.900 -0.129 0.000 1.324 166 G CA -0.139 44.858 45.100 -0.173 0.000 0.878 166 G HN 1.362 nan 8.290 nan 0.000 0.527 167 N N -0.325 118.320 118.700 -0.093 0.000 2.648 167 N HA -0.080 4.660 4.740 0.000 0.000 0.265 167 N C -0.133 175.342 175.510 -0.058 0.000 1.100 167 N CA 2.747 55.758 53.050 -0.065 0.000 0.715 167 N CB -0.904 37.546 38.487 -0.062 0.000 0.881 167 N HN 1.356 nan 8.380 nan 0.000 0.548 168 E N -0.667 119.501 120.200 -0.053 0.000 2.396 168 E HA 0.335 4.685 4.350 0.000 0.000 0.280 168 E C 0.226 176.805 176.600 -0.036 0.000 1.065 168 E CA -1.087 55.286 56.400 -0.044 0.000 0.831 168 E CB 0.738 30.402 29.700 -0.059 0.000 1.272 168 E HN 0.053 nan 8.360 nan 0.000 0.443 169 R N 0.290 120.775 120.500 -0.025 0.000 2.474 169 R HA -0.209 4.131 4.340 0.000 0.000 0.204 169 R C 0.666 176.950 176.300 -0.027 0.000 1.005 169 R CA 2.831 58.919 56.100 -0.020 0.000 0.764 169 R CB -1.406 28.884 30.300 -0.017 0.000 0.800 169 R HN 1.125 nan 8.270 nan 0.000 0.419 170 V N -1.888 118.009 119.914 -0.029 0.000 3.636 170 V HA -0.251 3.869 4.120 0.000 0.000 0.518 170 V C -0.160 175.917 176.094 -0.028 0.000 0.682 170 V CA 1.438 63.719 62.300 -0.032 0.000 2.073 170 V CB -0.871 30.927 31.823 -0.041 0.000 2.488 170 V HN 0.804 nan 8.190 nan 0.000 0.513 171 T N 2.869 117.408 114.554 -0.025 0.000 2.765 171 T HA 0.871 5.221 4.350 0.000 0.000 0.251 171 T C 0.539 175.223 174.700 -0.026 0.000 1.027 171 T CA 0.639 62.724 62.100 -0.025 0.000 1.030 171 T CB 1.627 70.483 68.868 -0.020 0.000 1.935 171 T HN 1.760 nan 8.240 nan 0.000 0.563 172 V N -0.926 118.973 119.914 -0.026 0.000 3.417 172 V HA 0.317 4.437 4.120 0.000 0.000 0.196 172 V C -0.657 175.421 176.094 -0.028 0.000 1.508 172 V CA 0.114 62.397 62.300 -0.027 0.000 1.178 172 V CB -0.380 31.425 31.823 -0.031 0.000 1.135 172 V HN 1.014 nan 8.190 nan 0.000 0.526 173 Q N 0.149 119.929 119.800 -0.033 0.000 2.696 173 Q HA -0.128 4.212 4.340 0.000 0.000 0.031 173 Q C 0.376 176.351 176.000 -0.041 0.000 1.551 173 Q CA 0.635 56.416 55.803 -0.036 0.000 0.218 173 Q CB -0.907 27.816 28.738 -0.025 0.000 3.220 173 Q HN 0.757 nan 8.270 nan 0.000 0.312 174 S N -0.583 115.088 115.700 -0.047 0.000 3.961 174 S HA -0.245 4.225 4.470 0.000 0.000 0.627 174 S C -0.631 173.934 174.600 -0.058 0.000 2.148 174 S CA 0.910 59.081 58.200 -0.048 0.000 4.099 174 S CB -0.772 62.408 63.200 -0.033 0.000 0.219 174 S HN 1.504 nan 8.310 nan 0.000 0.744 175 L N 0.686 121.881 121.223 -0.047 0.000 2.629 175 L HA -0.101 4.239 4.340 0.000 0.000 0.595 175 L C -0.804 176.034 176.870 -0.053 0.000 1.000 175 L CA 0.396 55.208 54.840 -0.047 0.000 1.304 175 L CB -0.700 41.326 42.059 -0.055 0.000 1.841 175 L HN 0.697 nan 8.230 nan 0.000 0.901 176 D N 3.551 123.928 120.400 -0.039 0.000 2.412 176 D HA 0.194 4.834 4.640 0.000 0.000 0.257 176 D C 0.287 176.564 176.300 -0.039 0.000 1.217 176 D CA -0.039 53.939 54.000 -0.036 0.000 0.897 176 D CB 1.013 41.799 40.800 -0.022 0.000 1.132 176 D HN 0.176 nan 8.370 nan 0.000 0.493 177 V N 4.026 123.910 119.914 -0.049 0.000 2.409 177 V HA -0.063 4.057 4.120 0.000 0.000 0.270 177 V C 1.768 177.849 176.094 -0.022 0.000 1.019 177 V CA -0.298 61.975 62.300 -0.044 0.000 1.066 177 V CB 0.477 32.266 31.823 -0.057 0.000 1.021 177 V HN 0.335 nan 8.190 nan 0.000 0.476 178 V N 5.020 124.924 119.914 -0.017 0.000 2.222 178 V HA -0.040 4.080 4.120 0.000 0.000 0.240 178 V C 1.092 177.185 176.094 -0.002 0.000 1.040 178 V CA 1.444 63.739 62.300 -0.009 0.000 0.988 178 V CB -0.357 31.459 31.823 -0.011 0.000 0.633 178 V HN 0.838 nan 8.190 nan 0.000 0.452 179 R N -0.898 119.603 120.500 0.000 0.000 2.744 179 R HA 0.585 4.925 4.340 0.000 0.000 0.279 179 R C -1.397 174.914 176.300 0.018 0.000 0.977 179 R CA -0.521 55.583 56.100 0.007 0.000 0.906 179 R CB 2.459 32.760 30.300 0.002 0.000 1.197 179 R HN 0.144 nan 8.270 nan 0.000 0.463 180 V N 1.150 121.079 119.914 0.026 0.000 2.737 180 V HA 0.041 4.161 4.120 0.000 0.000 0.320 180 V C 0.033 176.141 176.094 0.022 0.000 1.174 180 V CA -0.456 61.869 62.300 0.041 0.000 1.355 180 V CB 0.353 32.218 31.823 0.070 0.000 1.558 180 V HN 0.680 nan 8.190 nan 0.000 0.618 181 D N 2.664 123.071 120.400 0.012 0.000 2.359 181 D HA 0.201 4.841 4.640 0.000 0.000 0.273 181 D C 0.773 177.073 176.300 0.001 0.000 1.362 181 D CA 0.537 54.540 54.000 0.004 0.000 1.010 181 D CB 1.299 42.099 40.800 0.001 0.000 1.090 181 D HN 0.504 nan 8.370 nan 0.000 0.521 182 A N 4.133 126.951 122.820 -0.004 0.000 2.662 182 A HA 0.096 4.416 4.320 0.000 0.000 0.234 182 A C 0.651 178.230 177.584 -0.009 0.000 1.851 182 A CA 0.514 52.544 52.037 -0.011 0.000 0.877 182 A CB -0.265 18.723 19.000 -0.019 0.000 1.697 182 A HN 0.646 nan 8.150 nan 0.000 0.700 183 E N -1.583 118.610 120.200 -0.011 0.000 2.170 183 E HA -0.275 4.075 4.350 0.000 0.000 0.214 183 E C 0.214 176.811 176.600 -0.005 0.000 1.344 183 E CA 1.613 58.008 56.400 -0.008 0.000 0.714 183 E CB -1.895 27.801 29.700 -0.006 0.000 1.112 183 E HN 0.870 nan 8.360 nan 0.000 0.350 184 R N -1.079 119.417 120.500 -0.006 0.000 2.399 184 R HA 0.064 4.404 4.340 0.000 0.000 0.084 184 R C -0.707 175.591 176.300 -0.004 0.000 0.516 184 R CA -0.168 55.930 56.100 -0.004 0.000 0.771 184 R CB -0.791 29.507 30.300 -0.004 0.000 1.035 184 R HN 0.053 nan 8.270 nan 0.000 0.539 185 N N 0.913 119.609 118.700 -0.006 0.000 2.586 185 N HA -0.199 4.541 4.740 0.000 0.000 0.282 185 N C -1.378 174.130 175.510 -0.003 0.000 1.171 185 N CA 1.505 54.551 53.050 -0.007 0.000 0.733 185 N CB -0.386 38.099 38.487 -0.003 0.000 0.910 185 N HN 0.385 nan 8.380 nan 0.000 0.548 186 L N 1.122 122.344 121.223 -0.001 0.000 2.518 186 L HA 0.746 5.086 4.340 0.000 0.000 0.257 186 L C -1.547 175.332 176.870 0.015 0.000 0.980 186 L CA -0.855 53.988 54.840 0.004 0.000 0.837 186 L CB 1.997 44.056 42.059 -0.000 0.000 1.410 186 L HN 0.262 nan 8.230 nan 0.000 0.410 187 L N 3.647 124.881 121.223 0.019 0.000 2.565 187 L HA 0.637 4.977 4.340 0.000 0.000 0.261 187 L C -2.184 174.694 176.870 0.014 0.000 0.932 187 L CA -0.274 54.586 54.840 0.034 0.000 0.878 187 L CB 2.020 44.122 42.059 0.072 0.000 1.333 187 L HN 0.451 nan 8.230 nan 0.000 0.409 188 L N 5.956 127.184 121.223 0.007 0.000 2.325 188 L HA 0.722 5.062 4.340 0.000 0.000 0.281 188 L C -0.049 176.812 176.870 -0.015 0.000 1.004 188 L CA -0.988 53.847 54.840 -0.007 0.000 0.823 188 L CB 1.767 43.819 42.059 -0.012 0.000 1.236 188 L HN 0.603 nan 8.230 nan 0.000 0.415 189 V N 0.082 119.982 119.914 -0.022 0.000 3.211 189 V HA 0.496 4.616 4.120 0.000 0.000 0.319 189 V C 1.234 177.311 176.094 -0.027 0.000 1.096 189 V CA -0.794 61.486 62.300 -0.033 0.000 1.029 189 V CB 1.787 33.585 31.823 -0.042 0.000 1.137 189 V HN 0.614 nan 8.190 nan 0.000 0.453 190 K N 0.994 121.376 120.400 -0.029 0.000 2.001 190 K HA 0.105 4.425 4.320 0.000 0.000 0.214 190 K C 0.761 177.350 176.600 -0.018 0.000 1.050 190 K CA 1.860 58.135 56.287 -0.021 0.000 0.934 190 K CB -0.739 31.748 32.500 -0.022 0.000 0.718 190 K HN 1.478 nan 8.250 nan 0.000 0.443 191 G N -3.189 105.599 108.800 -0.020 0.000 2.337 191 G HA2 0.407 4.367 3.960 0.000 0.000 0.310 191 G HA3 0.407 4.367 3.960 0.000 0.000 0.310 191 G C -1.333 173.557 174.900 -0.017 0.000 1.534 191 G CA 0.099 45.189 45.100 -0.017 0.000 0.982 191 G HN 0.680 nan 8.290 nan 0.000 0.672 192 A N -1.583 121.227 122.820 -0.016 0.000 2.171 192 A HA 0.391 4.711 4.320 0.000 0.000 0.261 192 A C 0.649 178.221 177.584 -0.020 0.000 1.376 192 A CA 1.208 53.236 52.037 -0.015 0.000 0.712 192 A CB -1.941 17.051 19.000 -0.012 0.000 1.171 192 A HN 2.548 nan 8.150 nan 0.000 0.312 193 V N 0.260 120.161 119.914 -0.021 0.000 2.769 193 V HA 0.988 5.108 4.120 0.000 0.000 0.312 193 V C -1.333 174.746 176.094 -0.024 0.000 1.058 193 V CA -1.660 60.625 62.300 -0.025 0.000 0.952 193 V CB 1.686 33.492 31.823 -0.028 0.000 1.019 193 V HN 0.781 nan 8.190 nan 0.000 0.445 194 P HA 0.317 nan 4.420 nan 0.000 0.274 194 P C 0.485 177.770 177.300 -0.025 0.000 1.264 194 P CA 1.407 64.491 63.100 -0.027 0.000 0.795 194 P CB 0.045 31.727 31.700 -0.030 0.000 1.064 195 G N -1.117 107.669 108.800 -0.024 0.000 2.901 195 G HA2 0.142 4.102 3.960 0.000 0.000 0.654 195 G HA3 0.142 4.102 3.960 0.000 0.000 0.654 195 G C -0.247 174.644 174.900 -0.014 0.000 1.550 195 G CA -0.199 44.890 45.100 -0.018 0.000 0.978 195 G HN 0.716 nan 8.290 nan 0.000 0.566 196 A N -0.125 122.690 122.820 -0.009 0.000 2.326 196 A HA 0.992 5.312 4.320 0.000 0.000 0.303 196 A C 1.117 178.699 177.584 -0.005 0.000 1.164 196 A CA 0.680 52.713 52.037 -0.006 0.000 0.929 196 A CB 0.318 19.317 19.000 -0.002 0.000 1.363 196 A HN 2.449 nan 8.150 nan 0.000 0.498 197 T N -0.907 113.645 114.554 -0.003 0.000 2.866 197 T HA 0.412 4.762 4.350 0.000 0.000 0.293 197 T C 0.903 175.604 174.700 0.002 0.000 1.005 197 T CA 0.590 62.688 62.100 -0.002 0.000 1.162 197 T CB -0.132 68.736 68.868 -0.001 0.000 0.968 197 T HN 2.420 nan 8.240 nan 0.000 0.530 198 G N 2.158 110.959 108.800 0.002 0.000 2.370 198 G HA2 -0.053 3.907 3.960 0.000 0.000 0.268 198 G HA3 -0.053 3.907 3.960 0.000 0.000 0.268 198 G C -0.069 174.838 174.900 0.012 0.000 1.122 198 G CA -0.253 44.852 45.100 0.009 0.000 0.963 198 G HN 1.003 nan 8.290 nan 0.000 0.500 199 S N -0.199 115.502 115.700 0.003 0.000 2.538 199 S HA 0.510 4.980 4.470 0.000 0.000 0.288 199 S C -0.597 173.993 174.600 -0.016 0.000 1.108 199 S CA -0.795 57.407 58.200 0.004 0.000 0.971 199 S CB 1.482 64.680 63.200 -0.002 0.000 1.041 199 S HN 0.292 nan 8.310 nan 0.000 0.483 200 D N 3.007 123.404 120.400 -0.004 0.000 2.346 200 D HA 0.312 4.952 4.640 0.000 0.000 0.267 200 D C -0.548 175.664 176.300 -0.147 0.000 1.320 200 D CA 0.192 54.141 54.000 -0.086 0.000 0.951 200 D CB -0.244 40.574 40.800 0.029 0.000 1.079 200 D HN 0.169 nan 8.370 nan 0.000 0.509 201 L N 1.304 122.424 121.223 -0.172 0.000 2.334 201 L HA 0.543 4.883 4.340 0.000 0.000 0.276 201 L C -0.098 176.664 176.870 -0.180 0.000 1.014 201 L CA -1.025 53.730 54.840 -0.141 0.000 0.815 201 L CB 0.928 42.940 42.059 -0.077 0.000 1.268 201 L HN 0.068 nan 8.230 nan 0.000 0.428 202 I N 2.778 123.267 120.570 -0.135 0.000 2.310 202 I HA 0.308 4.478 4.170 0.000 0.000 0.287 202 I C -0.036 176.105 176.117 0.039 0.000 1.073 202 I CA -0.225 61.038 61.300 -0.061 0.000 1.216 202 I CB 1.349 39.299 38.000 -0.084 0.000 1.415 202 I HN 0.432 nan 8.210 nan 0.000 0.480 203 V N 8.123 128.087 119.914 0.082 0.000 2.498 203 V HA 0.623 4.743 4.120 0.000 0.000 0.279 203 V C -0.283 175.883 176.094 0.120 0.000 1.048 203 V CA -0.008 62.328 62.300 0.059 0.000 0.967 203 V CB 0.709 32.573 31.823 0.067 0.000 0.988 203 V HN 0.830 nan 8.190 nan 0.000 0.473 204 K N 6.354 126.714 120.400 -0.066 0.000 2.568 204 K HA 0.562 4.882 4.320 0.000 0.000 0.273 204 K C -3.148 173.295 176.600 -0.260 0.000 0.951 204 K CA -1.945 54.295 56.287 -0.078 0.000 0.854 204 K CB 1.865 34.455 32.500 0.151 0.000 1.424 204 K HN 0.330 nan 8.250 nan 0.000 0.427 205 P HA -0.112 nan 4.420 nan 0.000 0.261 205 P C -0.114 177.119 177.300 -0.111 0.000 1.183 205 P CA 0.338 63.308 63.100 -0.217 0.000 0.761 205 P CB 0.330 31.970 31.700 -0.101 0.000 0.785 206 A N 4.460 127.212 122.820 -0.113 0.000 2.581 206 A HA -0.003 4.317 4.320 0.000 0.000 0.257 206 A C 1.751 179.312 177.584 -0.038 0.000 1.022 206 A CA 0.350 52.346 52.037 -0.068 0.000 0.812 206 A CB -0.615 18.347 19.000 -0.063 0.000 0.918 206 A HN 0.536 nan 8.150 nan 0.000 0.516 207 V N 1.698 121.599 119.914 -0.021 0.000 2.332 207 V HA -0.168 3.952 4.120 0.000 0.000 0.248 207 V C 1.137 177.227 176.094 -0.007 0.000 1.055 207 V CA 1.769 64.065 62.300 -0.006 0.000 1.038 207 V CB -1.105 30.720 31.823 0.003 0.000 0.651 207 V HN 0.721 nan 8.190 nan 0.000 0.450 208 K N 0.783 121.176 120.400 -0.012 0.000 2.276 208 K HA 0.536 4.856 4.320 0.000 0.000 0.259 208 K C 0.726 177.318 176.600 -0.012 0.000 1.001 208 K CA 0.142 56.423 56.287 -0.010 0.000 0.927 208 K CB 0.719 33.212 32.500 -0.011 0.000 0.969 208 K HN 0.558 nan 8.250 nan 0.000 0.490 209 A N 0.000 122.815 122.820 -0.009 0.000 2.254 209 A HA 0.000 4.320 4.320 0.000 0.000 0.244 209 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 209 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486