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 3df4_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 0.000 176.333 176.300 0.055 0.000 1.140 1 M CA 0.000 55.326 55.300 0.044 0.000 0.988 1 M CB 0.000 32.624 32.600 0.040 0.000 1.302 2 I N 0.911 121.469 120.570 -0.019 0.000 2.993 2 I HA 0.699 4.869 4.170 -0.000 0.000 0.286 2 I C 0.504 176.500 176.117 -0.202 0.000 1.215 2 I CA 0.652 61.857 61.300 -0.159 0.000 1.393 2 I CB -0.186 37.625 38.000 -0.314 0.000 1.371 2 I HN 0.730 nan 8.210 nan 0.000 0.602 3 G N 3.958 112.451 108.800 -0.510 0.000 2.735 3 G HA2 0.726 4.686 3.960 -0.000 0.000 0.301 3 G HA3 0.726 4.686 3.960 -0.000 0.000 0.301 3 G C -1.016 173.522 174.900 -0.605 0.000 1.279 3 G CA -0.857 44.168 45.100 -0.125 0.000 1.019 3 G HN 0.515 nan 8.290 nan 0.000 0.497 4 L N -0.357 120.742 121.223 -0.207 0.000 2.319 4 L HA 0.564 4.904 4.340 -0.000 0.000 0.267 4 L C -0.060 176.807 176.870 -0.005 0.000 1.011 4 L CA -1.146 53.570 54.840 -0.207 0.000 0.818 4 L CB 1.484 43.338 42.059 -0.341 0.000 1.316 4 L HN 0.200 nan 8.230 nan 0.000 0.432 5 V N 1.120 120.985 119.914 -0.082 0.000 2.383 5 V HA 0.783 4.903 4.120 -0.000 0.000 0.275 5 V C 0.622 176.580 176.094 -0.227 0.000 1.036 5 V CA -0.288 61.848 62.300 -0.272 0.000 0.889 5 V CB 1.016 32.407 31.823 -0.721 0.000 0.985 5 V HN 0.960 nan 8.190 nan 0.000 0.459 6 G N 3.714 112.411 108.800 -0.172 0.000 3.108 6 G HA2 0.674 4.634 3.960 -0.000 0.000 0.268 6 G HA3 0.674 4.634 3.960 -0.000 0.000 0.268 6 G C -1.186 173.655 174.900 -0.099 0.000 1.361 6 G CA -0.792 44.245 45.100 -0.106 0.000 1.047 6 G HN 0.586 nan 8.290 nan 0.000 0.540 7 K N 0.296 120.666 120.400 -0.051 0.000 2.413 7 K HA 0.410 4.730 4.320 -0.000 0.000 0.257 7 K C -0.439 176.152 176.600 -0.015 0.000 0.946 7 K CA -0.780 55.489 56.287 -0.031 0.000 0.823 7 K CB 1.363 33.855 32.500 -0.014 0.000 1.109 7 K HN 0.346 nan 8.250 nan 0.000 0.427 8 K N 3.019 123.412 120.400 -0.012 0.000 2.453 8 K HA 0.076 4.396 4.320 -0.000 0.000 0.280 8 K C -1.086 175.514 176.600 0.000 0.000 1.045 8 K CA 0.263 56.547 56.287 -0.005 0.000 1.059 8 K CB 0.508 33.006 32.500 -0.003 0.000 0.901 8 K HN 0.294 nan 8.250 nan 0.000 0.475 9 V N 4.437 124.352 119.914 0.002 0.000 4.455 9 V HA 0.533 4.653 4.120 -0.000 0.000 0.244 9 V C -0.437 175.661 176.094 0.006 0.000 0.982 9 V CA 0.532 62.835 62.300 0.005 0.000 1.275 9 V CB 0.356 32.183 31.823 0.005 0.000 0.704 9 V HN 0.985 nan 8.190 nan 0.000 0.476 10 G N 4.675 113.480 108.800 0.007 0.000 3.074 10 G HA2 0.520 4.480 3.960 -0.000 0.000 0.127 10 G HA3 0.520 4.480 3.960 -0.000 0.000 0.127 10 G C -0.104 174.802 174.900 0.010 0.000 1.216 10 G CA 0.157 45.263 45.100 0.009 0.000 1.390 10 G HN 1.164 nan 8.290 nan 0.000 0.676 11 M N 1.362 120.967 119.600 0.008 0.000 3.900 11 M HA -0.085 4.395 4.480 -0.000 0.000 0.160 11 M C -0.516 175.792 176.300 0.014 0.000 1.503 11 M CA 0.765 56.069 55.300 0.007 0.000 1.051 11 M CB -2.525 30.078 32.600 0.005 0.000 1.334 11 M HN 0.818 nan 8.290 nan 0.000 0.338 12 T N 1.821 116.384 114.554 0.016 0.000 2.696 12 T HA 0.851 5.201 4.350 -0.000 0.000 0.291 12 T C -0.259 174.456 174.700 0.026 0.000 1.095 12 T CA -1.271 60.848 62.100 0.032 0.000 1.026 12 T CB 2.004 70.898 68.868 0.044 0.000 1.390 12 T HN 0.571 nan 8.240 nan 0.000 0.513 13 R N 0.659 121.196 120.500 0.061 0.000 2.393 13 R HA 0.710 5.050 4.340 -0.000 0.000 0.315 13 R C -0.911 175.465 176.300 0.126 0.000 0.952 13 R CA -0.689 55.422 56.100 0.018 0.000 0.842 13 R CB 1.071 31.342 30.300 -0.049 0.000 1.163 13 R HN 0.654 nan 8.270 nan 0.000 0.450 14 I N 4.271 124.871 120.570 0.050 0.000 2.377 14 I HA 0.283 4.453 4.170 -0.000 0.000 0.282 14 I C -0.818 175.374 176.117 0.125 0.000 1.091 14 I CA -1.007 60.370 61.300 0.129 0.000 1.207 14 I CB 0.089 38.127 38.000 0.064 0.000 1.429 14 I HN 0.486 nan 8.210 nan 0.000 0.491 15 F N 4.272 124.222 119.950 -0.000 0.000 2.628 15 F HA 0.074 4.601 4.527 -0.000 0.000 0.346 15 F C 1.230 177.030 175.800 -0.000 0.000 1.188 15 F CA 0.478 58.478 58.000 -0.000 0.000 1.376 15 F CB 0.218 39.218 39.000 -0.000 0.000 1.104 15 F HN 0.308 nan 8.300 nan 0.000 0.616 16 T N 0.763 115.413 114.554 0.160 0.000 2.942 16 T HA 0.212 4.562 4.350 -0.000 0.000 0.289 16 T C 1.030 175.785 174.700 0.093 0.000 1.044 16 T CA -0.584 61.570 62.100 0.091 0.000 1.023 16 T CB 1.650 70.541 68.868 0.038 0.000 1.123 16 T HN 0.678 nan 8.240 nan 0.000 0.512 17 E N 1.174 121.410 120.200 0.060 0.000 2.118 17 E HA -0.259 4.091 4.350 -0.000 0.000 0.195 17 E C 0.972 177.598 176.600 0.044 0.000 0.992 17 E CA 2.022 58.451 56.400 0.047 0.000 0.804 17 E CB -0.370 29.348 29.700 0.031 0.000 0.741 17 E HN 0.738 nan 8.360 nan 0.000 0.458 18 D N 0.719 121.142 120.400 0.038 0.000 2.117 18 D HA -0.030 4.610 4.640 -0.000 0.000 0.198 18 D C 1.417 177.741 176.300 0.039 0.000 0.982 18 D CA 1.369 55.387 54.000 0.030 0.000 0.828 18 D CB -0.240 40.571 40.800 0.019 0.000 0.967 18 D HN 0.426 nan 8.370 nan 0.000 0.464 19 G N -1.057 107.776 108.800 0.055 0.000 2.223 19 G HA2 0.038 3.998 3.960 -0.000 0.000 0.200 19 G HA3 0.038 3.998 3.960 -0.000 0.000 0.200 19 G C -0.485 174.439 174.900 0.040 0.000 1.061 19 G CA -0.142 45.002 45.100 0.073 0.000 0.790 19 G HN 0.317 nan 8.290 nan 0.000 0.498 20 V N 0.397 120.315 119.914 0.007 0.000 2.667 20 V HA 0.819 4.939 4.120 -0.000 0.000 0.308 20 V C 0.400 176.373 176.094 -0.202 0.000 1.048 20 V CA -0.482 61.775 62.300 -0.072 0.000 0.928 20 V CB 1.945 33.735 31.823 -0.054 0.000 1.004 20 V HN 0.361 nan 8.190 nan 0.000 0.444 21 S N 4.344 119.843 115.700 -0.335 0.000 2.520 21 S HA 0.628 5.098 4.470 -0.000 0.000 0.324 21 S C -0.614 173.789 174.600 -0.329 0.000 1.069 21 S CA -0.502 57.329 58.200 -0.615 0.000 1.121 21 S CB -0.034 62.682 63.200 -0.807 0.000 0.971 21 S HN 0.505 nan 8.310 nan 0.000 0.463 22 I N 6.918 127.341 120.570 -0.244 0.000 2.312 22 I HA 0.355 4.525 4.170 -0.000 0.000 0.290 22 I C -2.148 173.907 176.117 -0.103 0.000 1.008 22 I CA -2.458 58.763 61.300 -0.132 0.000 1.226 22 I CB 1.533 39.486 38.000 -0.078 0.000 1.371 22 I HN 0.379 nan 8.210 nan 0.000 0.468 23 P HA 0.178 nan 4.420 nan 0.000 0.272 23 P C -0.912 176.369 177.300 -0.032 0.000 1.254 23 P CA -0.253 62.816 63.100 -0.053 0.000 0.795 23 P CB 0.800 32.472 31.700 -0.046 0.000 1.022 24 V N -0.352 119.552 119.914 -0.017 0.000 2.882 24 V HA 0.127 4.247 4.120 -0.000 0.000 0.259 24 V C -1.291 174.802 176.094 -0.002 0.000 1.667 24 V CA -0.328 61.967 62.300 -0.009 0.000 0.886 24 V CB 1.061 32.882 31.823 -0.003 0.000 1.198 24 V HN 0.471 nan 8.190 nan 0.000 0.473 25 T N 6.643 121.195 114.554 -0.004 0.000 2.738 25 T HA 0.367 4.717 4.350 -0.000 0.000 0.294 25 T C 0.160 174.862 174.700 0.003 0.000 0.914 25 T CA -0.133 61.967 62.100 -0.000 0.000 1.052 25 T CB 0.704 69.570 68.868 -0.004 0.000 0.897 25 T HN 0.813 nan 8.240 nan 0.000 0.522 26 V N 5.992 125.910 119.914 0.007 0.000 2.425 26 V HA 0.161 4.281 4.120 -0.000 0.000 0.276 26 V C 0.485 176.584 176.094 0.008 0.000 1.017 26 V CA -0.214 62.092 62.300 0.010 0.000 1.062 26 V CB -0.755 31.075 31.823 0.012 0.000 0.997 26 V HN 0.737 nan 8.190 nan 0.000 0.476 27 I N 4.271 124.848 120.570 0.011 0.000 2.336 27 I HA 0.397 4.567 4.170 -0.000 0.000 0.292 27 I C 0.389 176.510 176.117 0.007 0.000 0.991 27 I CA -0.251 61.054 61.300 0.008 0.000 1.227 27 I CB 1.453 39.463 38.000 0.017 0.000 1.366 27 I HN 0.637 nan 8.210 nan 0.000 0.466 28 E N 6.761 126.959 120.200 -0.003 0.000 2.081 28 E HA 0.308 4.658 4.350 -0.000 0.000 0.281 28 E C -1.287 175.301 176.600 -0.021 0.000 0.986 28 E CA -0.580 55.816 56.400 -0.007 0.000 0.796 28 E CB 1.293 30.989 29.700 -0.006 0.000 1.085 28 E HN 0.434 nan 8.360 nan 0.000 0.398 29 V N 5.748 125.647 119.914 -0.025 0.000 2.304 29 V HA 0.070 4.190 4.120 -0.000 0.000 0.262 29 V C 0.720 176.787 176.094 -0.045 0.000 1.061 29 V CA -0.308 61.962 62.300 -0.049 0.000 0.872 29 V CB 0.800 32.580 31.823 -0.072 0.000 1.077 29 V HN 0.724 nan 8.190 nan 0.000 0.480 30 E N 4.707 124.887 120.200 -0.035 0.000 2.515 30 E HA 0.413 4.763 4.350 -0.000 0.000 0.315 30 E C 0.595 177.185 176.600 -0.017 0.000 1.523 30 E CA 0.533 56.921 56.400 -0.019 0.000 1.704 30 E CB -0.105 29.593 29.700 -0.004 0.000 1.395 30 E HN 0.931 nan 8.360 nan 0.000 0.490 31 A N 2.041 124.838 122.820 -0.038 0.000 2.459 31 A HA -0.239 4.081 4.320 -0.000 0.000 0.685 31 A C -0.589 176.981 177.584 -0.024 0.000 0.157 31 A CA 0.476 52.489 52.037 -0.039 0.000 0.058 31 A CB -0.602 18.389 19.000 -0.015 0.000 3.969 31 A HN 0.636 nan 8.150 nan 0.000 0.548 32 N N 0.364 119.043 118.700 -0.034 0.000 2.762 32 N HA 0.440 5.180 4.740 -0.000 0.000 0.252 32 N C -0.552 174.973 175.510 0.024 0.000 1.269 32 N CA -0.254 52.797 53.050 0.003 0.000 0.799 32 N CB 1.141 39.595 38.487 -0.055 0.000 1.173 32 N HN 0.719 nan 8.380 nan 0.000 0.516 33 R N -0.107 120.432 120.500 0.064 0.000 2.288 33 R HA 0.302 4.642 4.340 -0.000 0.000 0.330 33 R C 0.125 176.478 176.300 0.089 0.000 1.069 33 R CA -0.708 55.434 56.100 0.071 0.000 0.941 33 R CB 0.511 30.862 30.300 0.085 0.000 0.998 33 R HN 0.102 nan 8.270 nan 0.000 0.452 34 V N 4.800 124.755 119.914 0.067 0.000 2.506 34 V HA -0.106 4.014 4.120 -0.000 0.000 0.296 34 V C 0.848 176.979 176.094 0.061 0.000 1.004 34 V CA 1.032 63.374 62.300 0.069 0.000 1.150 34 V CB 0.426 32.279 31.823 0.050 0.000 0.911 34 V HN 1.045 nan 8.190 nan 0.000 0.476 35 T N 4.439 119.007 114.554 0.023 0.000 2.896 35 T HA 0.066 4.416 4.350 -0.000 0.000 0.263 35 T C 0.506 175.215 174.700 0.015 0.000 1.050 35 T CA 1.040 63.103 62.100 -0.061 0.000 1.140 35 T CB -0.190 68.472 68.868 -0.342 0.000 0.877 35 T HN 1.096 nan 8.240 nan 0.000 0.457 36 Q N -0.169 119.660 119.800 0.048 0.000 2.443 36 Q HA 0.527 4.867 4.340 -0.000 0.000 0.258 36 Q C -2.136 173.893 176.000 0.047 0.000 0.967 36 Q CA -0.835 55.022 55.803 0.090 0.000 0.951 36 Q CB 1.210 30.073 28.738 0.207 0.000 1.459 36 Q HN 0.014 nan 8.270 nan 0.000 0.415 37 V N 3.226 123.154 119.914 0.024 0.000 2.498 37 V HA 0.381 4.501 4.120 -0.000 0.000 0.279 37 V C -0.311 175.748 176.094 -0.057 0.000 1.048 37 V CA -0.336 61.955 62.300 -0.015 0.000 0.967 37 V CB 1.234 33.051 31.823 -0.009 0.000 0.988 37 V HN 0.691 nan 8.190 nan 0.000 0.473 38 K N 3.450 123.768 120.400 -0.137 0.000 2.316 38 K HA 0.417 4.737 4.320 -0.000 0.000 0.267 38 K C -0.779 175.648 176.600 -0.289 0.000 1.025 38 K CA -0.629 55.522 56.287 -0.226 0.000 0.896 38 K CB 1.524 33.807 32.500 -0.363 0.000 1.124 38 K HN 0.705 nan 8.250 nan 0.000 0.451 39 D N 2.102 122.405 120.400 -0.161 0.000 2.312 39 D HA 0.094 4.734 4.640 -0.000 0.000 0.248 39 D C 0.792 177.041 176.300 -0.085 0.000 1.086 39 D CA -0.689 53.242 54.000 -0.114 0.000 0.948 39 D CB 1.020 41.788 40.800 -0.052 0.000 1.162 39 D HN 0.312 nan 8.370 nan 0.000 0.446 40 L N 0.664 121.866 121.223 -0.035 0.000 2.610 40 L HA 0.370 4.710 4.340 -0.000 0.000 0.232 40 L C 1.337 178.228 176.870 0.036 0.000 1.149 40 L CA 0.881 55.741 54.840 0.034 0.000 0.872 40 L CB -1.084 41.005 42.059 0.049 0.000 0.992 40 L HN 0.336 nan 8.230 nan 0.000 0.447 41 A N -0.680 122.149 122.820 0.015 0.000 2.259 41 A HA 0.229 4.549 4.320 -0.000 0.000 0.213 41 A C 1.792 179.384 177.584 0.014 0.000 1.209 41 A CA 0.396 52.442 52.037 0.016 0.000 0.910 41 A CB -0.226 18.779 19.000 0.008 0.000 0.946 41 A HN 0.435 nan 8.150 nan 0.000 0.497 42 N N -0.974 117.732 118.700 0.009 0.000 2.193 42 N HA 0.121 4.861 4.740 -0.000 0.000 0.210 42 N C 0.179 175.703 175.510 0.024 0.000 1.215 42 N CA 0.976 54.030 53.050 0.008 0.000 0.901 42 N CB 0.633 39.116 38.487 -0.008 0.000 1.060 42 N HN 0.366 nan 8.380 nan 0.000 0.508 43 D N -2.400 118.028 120.400 0.045 0.000 2.559 43 D HA 0.348 4.988 4.640 -0.000 0.000 0.296 43 D C 0.840 177.275 176.300 0.226 0.000 1.118 43 D CA 0.692 54.767 54.000 0.125 0.000 0.967 43 D CB 0.643 41.492 40.800 0.082 0.000 1.607 43 D HN 0.077 nan 8.370 nan 0.000 0.493 44 G N -0.301 108.628 108.800 0.215 0.000 2.183 44 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.168 44 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.168 44 G C -0.368 174.742 174.900 0.351 0.000 1.008 44 G CA -0.054 45.183 45.100 0.229 0.000 0.677 44 G HN 0.385 nan 8.290 nan 0.000 0.498 45 Y N -1.902 118.405 120.300 0.012 0.000 2.779 45 Y HA 0.791 5.341 4.550 -0.000 0.000 0.340 45 Y C -0.850 175.063 175.900 0.021 0.000 1.252 45 Y CA -2.595 55.515 58.100 0.016 0.000 1.072 45 Y CB 0.305 38.775 38.460 0.016 0.000 1.343 45 Y HN 0.043 nan 8.280 nan 0.000 0.450 46 R N 1.808 122.292 120.500 -0.028 0.000 2.202 46 R HA 0.859 5.199 4.340 -0.000 0.000 0.334 46 R C -0.720 175.491 176.300 -0.148 0.000 1.036 46 R CA -0.102 55.932 56.100 -0.110 0.000 0.878 46 R CB 0.740 31.038 30.300 -0.004 0.000 1.067 46 R HN 1.015 nan 8.270 nan 0.000 0.457 47 A N 3.098 125.762 122.820 -0.261 0.000 2.599 47 A HA 0.691 5.011 4.320 -0.000 0.000 0.290 47 A C -1.384 176.160 177.584 -0.065 0.000 1.101 47 A CA -0.755 51.201 52.037 -0.134 0.000 0.674 47 A CB 1.856 20.715 19.000 -0.234 0.000 1.277 47 A HN 0.685 nan 8.150 nan 0.000 0.419 48 I N 0.616 121.222 120.570 0.059 0.000 2.560 48 I HA 0.324 4.494 4.170 -0.000 0.000 0.283 48 I C -0.510 175.705 176.117 0.163 0.000 1.115 48 I CA -0.118 61.230 61.300 0.081 0.000 1.066 48 I CB 1.324 39.365 38.000 0.068 0.000 1.221 48 I HN 0.876 nan 8.210 nan 0.000 0.450 49 Q N 6.394 126.256 119.800 0.103 0.000 2.332 49 Q HA 0.527 4.867 4.340 -0.000 0.000 0.263 49 Q C -1.129 174.943 176.000 0.119 0.000 0.979 49 Q CA -0.264 55.598 55.803 0.099 0.000 0.885 49 Q CB 1.558 30.305 28.738 0.014 0.000 1.218 49 Q HN 0.632 nan 8.270 nan 0.000 0.405 50 V N 0.430 120.464 119.914 0.201 0.000 3.167 50 V HA 0.806 4.926 4.120 -0.000 0.000 0.310 50 V C -0.825 175.446 176.094 0.295 0.000 1.207 50 V CA -0.468 61.966 62.300 0.224 0.000 1.059 50 V CB 2.149 34.142 31.823 0.284 0.000 1.079 50 V HN 0.887 nan 8.190 nan 0.000 0.446 51 T N 0.267 114.998 114.554 0.295 0.000 2.669 51 T HA 0.771 5.121 4.350 -0.000 0.000 0.283 51 T C 0.021 174.911 174.700 0.317 0.000 1.019 51 T CA 0.327 62.665 62.100 0.397 0.000 1.039 51 T CB 1.743 70.837 68.868 0.376 0.000 1.374 51 T HN 0.963 nan 8.240 nan 0.000 0.523 52 T N -0.834 113.898 114.554 0.297 0.000 3.560 52 T HA 0.350 4.700 4.350 -0.000 0.000 0.217 52 T C 1.186 175.956 174.700 0.117 0.000 0.934 52 T CA 0.304 62.499 62.100 0.158 0.000 1.074 52 T CB -0.671 68.252 68.868 0.092 0.000 1.156 52 T HN 0.715 nan 8.240 nan 0.000 0.342 53 G N 1.108 109.984 108.800 0.128 0.000 2.580 53 G HA2 0.563 4.523 3.960 -0.000 0.000 0.225 53 G HA3 0.563 4.523 3.960 -0.000 0.000 0.225 53 G C -0.570 174.355 174.900 0.041 0.000 1.521 53 G CA 0.211 45.356 45.100 0.074 0.000 1.068 53 G HN 0.903 nan 8.290 nan 0.000 0.564 54 A N -0.993 121.831 122.820 0.006 0.000 2.513 54 A HA 0.542 4.862 4.320 -0.000 0.000 0.285 54 A C -0.132 177.418 177.584 -0.057 0.000 1.047 54 A CA -0.679 51.325 52.037 -0.055 0.000 0.864 54 A CB 0.978 19.945 19.000 -0.054 0.000 1.373 54 A HN 0.427 nan 8.150 nan 0.000 0.403 55 K N 1.219 121.565 120.400 -0.091 0.000 2.285 55 K HA 0.036 4.356 4.320 -0.000 0.000 0.255 55 K C 0.703 177.267 176.600 -0.060 0.000 1.000 55 K CA 0.250 56.498 56.287 -0.065 0.000 0.887 55 K CB 0.686 33.135 32.500 -0.084 0.000 0.997 55 K HN 0.805 nan 8.250 nan 0.000 0.510 56 K N 0.316 120.693 120.400 -0.038 0.000 2.743 56 K HA 0.121 4.441 4.320 -0.000 0.000 0.219 56 K C 0.386 176.964 176.600 -0.037 0.000 1.003 56 K CA 0.710 56.979 56.287 -0.031 0.000 1.156 56 K CB -0.358 32.132 32.500 -0.018 0.000 0.932 56 K HN 0.599 nan 8.250 nan 0.000 0.490 57 A N 0.337 123.123 122.820 -0.056 0.000 2.798 57 A HA -0.277 4.043 4.320 -0.000 0.000 0.282 57 A C 0.616 178.179 177.584 -0.036 0.000 1.464 57 A CA 1.466 53.470 52.037 -0.055 0.000 0.844 57 A CB -1.911 17.061 19.000 -0.045 0.000 1.006 57 A HN 0.752 nan 8.150 nan 0.000 0.577 58 N N -1.417 117.264 118.700 -0.031 0.000 3.046 58 N HA 0.063 4.803 4.740 -0.000 0.000 0.240 58 N C 1.590 177.091 175.510 -0.014 0.000 1.017 58 N CA 0.331 53.370 53.050 -0.018 0.000 1.126 58 N CB -0.154 38.326 38.487 -0.013 0.000 1.642 58 N HN 0.407 nan 8.380 nan 0.000 0.548 59 R N 2.329 122.821 120.500 -0.013 0.000 2.200 59 R HA -0.023 4.317 4.340 -0.000 0.000 0.234 59 R C 0.145 176.442 176.300 -0.004 0.000 1.127 59 R CA 0.417 56.514 56.100 -0.006 0.000 0.989 59 R CB -0.554 29.744 30.300 -0.004 0.000 0.869 59 R HN 0.152 nan 8.270 nan 0.000 0.459 60 V N 2.138 122.041 119.914 -0.018 0.000 2.399 60 V HA 0.023 4.143 4.120 -0.000 0.000 0.245 60 V C 0.711 176.812 176.094 0.013 0.000 1.089 60 V CA -0.032 62.260 62.300 -0.014 0.000 1.196 60 V CB -1.198 30.580 31.823 -0.075 0.000 1.221 60 V HN 0.226 nan 8.190 nan 0.000 0.482 61 T N 1.801 116.373 114.554 0.030 0.000 2.939 61 T HA 0.085 4.435 4.350 -0.000 0.000 0.319 61 T C 1.081 175.809 174.700 0.046 0.000 1.082 61 T CA 0.285 62.404 62.100 0.032 0.000 1.133 61 T CB 0.628 69.516 68.868 0.033 0.000 1.019 61 T HN 0.668 nan 8.240 nan 0.000 0.548 62 K N 3.027 123.449 120.400 0.036 0.000 2.059 62 K HA -0.071 4.249 4.320 -0.000 0.000 0.212 62 K C -0.674 175.964 176.600 0.063 0.000 1.050 62 K CA 1.930 58.242 56.287 0.042 0.000 0.927 62 K CB -1.544 30.974 32.500 0.029 0.000 0.714 62 K HN 0.530 nan 8.250 nan 0.000 0.447 63 P HA -0.159 nan 4.420 nan 0.000 0.217 63 P C 0.965 178.327 177.300 0.104 0.000 1.150 63 P CA 1.140 64.276 63.100 0.060 0.000 0.832 63 P CB 0.135 31.858 31.700 0.039 0.000 0.787 64 E N -0.314 119.958 120.200 0.121 0.000 2.047 64 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 64 E C 1.774 178.591 176.600 0.361 0.000 0.987 64 E CA 1.066 57.586 56.400 0.201 0.000 0.799 64 E CB -0.461 29.333 29.700 0.156 0.000 0.752 64 E HN 0.057 nan 8.360 nan 0.000 0.449 65 A N 0.068 123.032 122.820 0.239 0.000 2.235 65 A HA 0.078 4.398 4.320 -0.000 0.000 0.208 65 A C 1.929 179.667 177.584 0.256 0.000 1.172 65 A CA 0.957 53.137 52.037 0.240 0.000 0.786 65 A CB -0.308 18.733 19.000 0.070 0.000 0.804 65 A HN 0.391 nan 8.150 nan 0.000 0.479 66 G N -1.592 107.336 108.800 0.213 0.000 2.441 66 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.212 66 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.212 66 G C 1.555 176.554 174.900 0.164 0.000 1.164 66 G CA 0.860 46.047 45.100 0.145 0.000 0.811 66 G HN 0.590 nan 8.290 nan 0.000 0.535 67 H N 0.712 119.803 119.070 0.034 0.000 2.321 67 H HA -0.024 4.532 4.556 -0.000 0.000 0.300 67 H C 2.236 177.495 175.328 -0.115 0.000 1.087 67 H CA 1.177 57.162 56.048 -0.104 0.000 1.319 67 H CB -0.454 29.148 29.762 -0.267 0.000 1.379 67 H HN 0.338 nan 8.280 nan 0.000 0.501 68 F N 0.680 120.732 119.950 0.171 0.000 2.075 68 F HA -0.115 4.412 4.527 -0.000 0.000 0.297 68 F C 3.042 178.894 175.800 0.086 0.000 1.113 68 F CA 1.240 59.289 58.000 0.082 0.000 1.218 68 F CB -0.978 38.037 39.000 0.025 0.000 0.984 68 F HN 0.251 nan 8.300 nan 0.000 0.472 69 A N -0.012 122.975 122.820 0.279 0.000 1.940 69 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 69 A C 2.310 179.962 177.584 0.114 0.000 1.176 69 A CA 1.727 53.858 52.037 0.158 0.000 0.631 69 A CB -0.755 18.316 19.000 0.119 0.000 0.814 69 A HN 0.254 nan 8.150 nan 0.000 0.446 70 K N -0.257 120.208 120.400 0.109 0.000 2.152 70 K HA -0.079 4.241 4.320 -0.000 0.000 0.206 70 K C 1.003 177.641 176.600 0.063 0.000 1.048 70 K CA 1.391 57.712 56.287 0.056 0.000 0.933 70 K CB -0.294 32.208 32.500 0.003 0.000 0.721 70 K HN 0.525 nan 8.250 nan 0.000 0.447 71 A N -0.796 122.085 122.820 0.102 0.000 3.988 71 A HA 0.538 4.858 4.320 -0.000 0.000 0.178 71 A C 0.082 177.728 177.584 0.103 0.000 0.740 71 A CA 0.021 52.113 52.037 0.090 0.000 0.806 71 A CB -0.224 18.834 19.000 0.097 0.000 1.517 71 A HN 0.133 nan 8.150 nan 0.000 0.811 72 G N 0.577 109.438 108.800 0.102 0.000 2.852 72 G HA2 0.426 4.386 3.960 -0.000 0.000 0.280 72 G HA3 0.426 4.386 3.960 -0.000 0.000 0.280 72 G C 0.196 175.189 174.900 0.155 0.000 0.731 72 G CA 0.409 45.572 45.100 0.106 0.000 2.037 72 G HN 1.096 nan 8.290 nan 0.000 0.560 73 V N 1.666 121.680 119.914 0.168 0.000 2.788 73 V HA 0.234 4.354 4.120 -0.000 0.000 0.307 73 V C 0.526 176.702 176.094 0.137 0.000 1.069 73 V CA 0.671 63.106 62.300 0.225 0.000 1.173 73 V CB 1.238 33.160 31.823 0.166 0.000 0.925 73 V HN 0.717 nan 8.190 nan 0.000 0.492 74 E N 4.105 124.360 120.200 0.091 0.000 2.722 74 E HA 0.261 4.611 4.350 -0.000 0.000 0.111 74 E C 0.110 176.597 176.600 -0.189 0.000 0.812 74 E CA 0.591 56.983 56.400 -0.015 0.000 1.457 74 E CB 0.421 30.156 29.700 0.059 0.000 0.924 74 E HN 1.423 nan 8.360 nan 0.000 0.405 75 A N 0.137 122.581 122.820 -0.626 0.000 6.048 75 A HA 0.066 4.386 4.320 -0.000 0.000 0.289 75 A C 0.812 178.058 177.584 -0.563 0.000 1.956 75 A CA 1.509 52.906 52.037 -1.065 0.000 0.733 75 A CB -1.433 17.266 19.000 -0.503 0.000 1.204 75 A HN 1.270 nan 8.150 nan 0.000 0.387 76 G N -3.662 104.969 108.800 -0.282 0.000 2.348 76 G HA2 0.446 4.406 3.960 -0.000 0.000 0.606 76 G HA3 0.446 4.406 3.960 -0.000 0.000 0.606 76 G C 0.052 175.013 174.900 0.101 0.000 1.466 76 G CA 0.619 45.737 45.100 0.030 0.000 0.950 76 G HN 1.298 nan 8.290 nan 0.000 0.657 77 R N 0.116 120.726 120.500 0.183 0.000 2.168 77 R HA 0.020 4.360 4.340 -0.000 0.000 0.242 77 R C 1.709 178.068 176.300 0.099 0.000 1.123 77 R CA 2.620 58.842 56.100 0.204 0.000 0.928 77 R CB -0.314 30.229 30.300 0.405 0.000 0.873 77 R HN 1.437 nan 8.270 nan 0.000 0.434 78 G N -1.900 106.885 108.800 -0.024 0.000 2.578 78 G HA2 0.448 4.408 3.960 -0.000 0.000 0.302 78 G HA3 0.448 4.408 3.960 -0.000 0.000 0.302 78 G C -1.783 172.704 174.900 -0.689 0.000 1.243 78 G CA -0.845 43.992 45.100 -0.438 0.000 0.843 78 G HN -0.056 nan 8.290 nan 0.000 0.486 79 L N -0.363 120.306 121.223 -0.923 0.000 2.330 79 L HA 0.719 5.059 4.340 -0.000 0.000 0.271 79 L C -1.032 175.304 176.870 -0.889 0.000 1.013 79 L CA -0.772 53.681 54.840 -0.645 0.000 0.816 79 L CB 1.443 43.232 42.059 -0.450 0.000 1.287 79 L HN 0.603 nan 8.230 nan 0.000 0.435 80 W N 1.072 122.339 121.300 -0.056 0.000 3.089 80 W HA 0.282 4.942 4.660 0.000 0.000 0.333 80 W C 0.021 176.424 176.519 -0.193 0.000 1.053 80 W CA -0.585 56.678 57.345 -0.137 0.000 1.257 80 W CB 1.919 31.306 29.460 -0.122 0.000 1.281 80 W HN 0.543 nan 8.180 nan 0.000 0.427 81 E N 1.029 121.194 120.200 -0.058 0.000 2.425 81 E HA 0.363 4.713 4.350 -0.000 0.000 0.258 81 E C -1.283 175.176 176.600 -0.235 0.000 1.151 81 E CA 0.733 57.114 56.400 -0.032 0.000 0.958 81 E CB 0.497 30.214 29.700 0.028 0.000 0.968 81 E HN 0.135 nan 8.360 nan 0.000 0.451 82 F N 1.549 121.575 119.950 0.125 0.000 3.240 82 F HA 0.234 4.761 4.527 -0.000 0.000 0.370 82 F C -0.390 175.460 175.800 0.084 0.000 1.271 82 F CA -0.782 57.279 58.000 0.101 0.000 1.224 82 F CB 0.743 39.789 39.000 0.077 0.000 1.624 82 F HN 0.201 nan 8.300 nan 0.000 0.658 83 R N 2.804 123.473 120.500 0.282 0.000 2.734 83 R HA 0.666 5.006 4.340 -0.000 0.000 0.266 83 R C -0.584 175.814 176.300 0.164 0.000 1.044 83 R CA -0.070 56.156 56.100 0.210 0.000 1.128 83 R CB 0.553 30.966 30.300 0.189 0.000 1.010 83 R HN 0.614 nan 8.270 nan 0.000 0.461 84 L N -2.027 119.259 121.223 0.105 0.000 2.963 84 L HA 0.910 5.250 4.340 -0.000 0.000 0.273 84 L C -1.032 175.863 176.870 0.042 0.000 1.078 84 L CA -1.252 53.625 54.840 0.063 0.000 0.970 84 L CB 0.783 42.861 42.059 0.033 0.000 1.564 84 L HN 0.718 nan 8.230 nan 0.000 0.381 85 A N -1.217 121.616 122.820 0.022 0.000 2.569 85 A HA 0.674 4.994 4.320 -0.000 0.000 0.292 85 A C -0.987 176.600 177.584 0.005 0.000 1.032 85 A CA -0.090 51.957 52.037 0.017 0.000 0.669 85 A CB 0.738 19.755 19.000 0.028 0.000 1.290 85 A HN 1.013 nan 8.150 nan 0.000 0.422 86 E N -1.258 118.944 120.200 0.003 0.000 2.539 86 E HA -0.177 4.173 4.350 -0.000 0.000 0.253 86 E C 0.366 176.959 176.600 -0.012 0.000 1.145 86 E CA 1.814 58.213 56.400 -0.002 0.000 0.738 86 E CB -1.961 27.740 29.700 0.002 0.000 1.308 86 E HN 2.404 nan 8.360 nan 0.000 0.409 87 G N 0.133 108.921 108.800 -0.021 0.000 1.932 87 G HA2 0.317 4.277 3.960 -0.000 0.000 0.260 87 G HA3 0.317 4.277 3.960 -0.000 0.000 0.260 87 G C -0.354 174.511 174.900 -0.057 0.000 1.708 87 G CA -0.302 44.774 45.100 -0.041 0.000 0.912 87 G HN 0.023 nan 8.290 nan 0.000 0.710 88 E N 1.334 121.490 120.200 -0.073 0.000 3.751 88 E HA 0.872 5.222 4.350 -0.000 0.000 0.281 88 E C 0.218 176.719 176.600 -0.165 0.000 1.086 88 E CA -0.819 55.528 56.400 -0.088 0.000 1.579 88 E CB 0.977 30.643 29.700 -0.056 0.000 1.666 88 E HN 0.511 nan 8.360 nan 0.000 0.655 89 E N -1.164 118.929 120.200 -0.178 0.000 2.380 89 E HA 0.297 4.647 4.350 -0.000 0.000 0.281 89 E C -1.380 175.119 176.600 -0.169 0.000 0.999 89 E CA -0.699 55.512 56.400 -0.314 0.000 0.800 89 E CB 0.932 30.500 29.700 -0.220 0.000 1.228 89 E HN 0.207 nan 8.360 nan 0.000 0.436 90 F N 1.927 121.873 119.950 -0.007 0.000 2.571 90 F HA -0.035 4.492 4.527 -0.000 0.000 0.390 90 F C 2.030 177.831 175.800 0.001 0.000 1.043 90 F CA 0.393 58.391 58.000 -0.003 0.000 1.164 90 F CB -0.223 38.776 39.000 -0.002 0.000 1.049 90 F HN 0.570 nan 8.300 nan 0.000 0.552 91 T N 2.824 117.483 114.554 0.175 0.000 2.536 91 T HA -0.230 4.120 4.350 -0.000 0.000 0.263 91 T C 1.162 175.924 174.700 0.103 0.000 1.115 91 T CA 1.586 63.747 62.100 0.101 0.000 1.180 91 T CB -0.270 68.643 68.868 0.075 0.000 0.864 91 T HN 0.375 nan 8.240 nan 0.000 0.419 92 V N 1.687 121.664 119.914 0.105 0.000 3.083 92 V HA 0.325 4.445 4.120 -0.000 0.000 0.303 92 V C 1.319 177.475 176.094 0.103 0.000 1.151 92 V CA 0.249 62.604 62.300 0.091 0.000 1.275 92 V CB 0.038 31.903 31.823 0.070 0.000 0.950 92 V HN 0.756 nan 8.190 nan 0.000 0.506 93 G N 4.466 113.320 108.800 0.090 0.000 2.452 93 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.290 93 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.290 93 G C 0.587 175.540 174.900 0.089 0.000 0.717 93 G CA 0.765 45.917 45.100 0.086 0.000 1.967 93 G HN 1.030 nan 8.290 nan 0.000 0.471 94 Q N 1.175 121.036 119.800 0.103 0.000 2.364 94 Q HA -0.063 4.277 4.340 -0.000 0.000 0.209 94 Q C 0.972 177.015 176.000 0.072 0.000 0.977 94 Q CA 0.692 56.573 55.803 0.130 0.000 0.885 94 Q CB -0.040 28.758 28.738 0.100 0.000 0.941 94 Q HN 0.593 nan 8.270 nan 0.000 0.464 95 S N -0.021 115.704 115.700 0.042 0.000 3.454 95 S HA -0.156 4.314 4.470 -0.000 0.000 0.508 95 S C -0.435 174.155 174.600 -0.018 0.000 0.738 95 S CA 0.151 58.361 58.200 0.017 0.000 1.383 95 S CB -1.199 62.016 63.200 0.025 0.000 0.945 95 S HN 0.372 nan 8.310 nan 0.000 0.768 96 I N 2.267 122.806 120.570 -0.052 0.000 2.365 96 I HA 0.438 4.608 4.170 -0.000 0.000 0.291 96 I C 0.732 176.776 176.117 -0.121 0.000 1.004 96 I CA -0.110 61.127 61.300 -0.106 0.000 1.311 96 I CB 1.687 39.590 38.000 -0.162 0.000 1.401 96 I HN 0.493 nan 8.210 nan 0.000 0.491 97 S N 3.518 119.142 115.700 -0.127 0.000 2.747 97 S HA 0.359 4.829 4.470 -0.000 0.000 0.300 97 S C 1.127 175.613 174.600 -0.190 0.000 1.121 97 S CA -0.774 57.351 58.200 -0.125 0.000 0.995 97 S CB 1.710 64.863 63.200 -0.078 0.000 1.113 97 S HN 0.396 nan 8.310 nan 0.000 0.547 98 V N 2.443 122.262 119.914 -0.158 0.000 2.568 98 V HA -0.185 3.935 4.120 -0.000 0.000 0.253 98 V C 2.289 178.293 176.094 -0.149 0.000 1.072 98 V CA 2.327 64.520 62.300 -0.178 0.000 1.084 98 V CB -1.516 30.258 31.823 -0.082 0.000 0.676 98 V HN 0.965 nan 8.190 nan 0.000 0.469 99 E N 0.639 120.779 120.200 -0.100 0.000 2.333 99 E HA -0.254 4.096 4.350 -0.000 0.000 0.200 99 E C 2.157 178.715 176.600 -0.070 0.000 1.010 99 E CA 1.239 57.604 56.400 -0.058 0.000 0.841 99 E CB -0.454 29.218 29.700 -0.046 0.000 0.757 99 E HN 0.484 nan 8.360 nan 0.000 0.508 100 L N 0.914 122.034 121.223 -0.171 0.000 2.013 100 L HA -0.133 4.207 4.340 -0.000 0.000 0.212 100 L C 1.123 177.988 176.870 -0.008 0.000 1.073 100 L CA 1.782 56.504 54.840 -0.198 0.000 0.753 100 L CB -0.675 41.110 42.059 -0.457 0.000 0.890 100 L HN 0.238 nan 8.230 nan 0.000 0.432 101 F N -0.314 119.605 119.950 -0.053 0.000 2.733 101 F HA 0.171 4.698 4.527 -0.000 0.000 0.344 101 F C 1.407 177.188 175.800 -0.032 0.000 1.179 101 F CA -0.505 57.469 58.000 -0.044 0.000 1.316 101 F CB -0.082 38.892 39.000 -0.044 0.000 1.577 101 F HN 0.129 nan 8.300 nan 0.000 0.591 102 A N 0.262 123.166 122.820 0.140 0.000 1.991 102 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 102 A C 1.080 178.698 177.584 0.055 0.000 1.487 102 A CA 0.438 52.519 52.037 0.072 0.000 0.603 102 A CB -0.317 18.707 19.000 0.039 0.000 1.112 102 A HN 0.211 nan 8.150 nan 0.000 0.492 103 D N 0.976 121.400 120.400 0.040 0.000 2.885 103 D HA 0.346 4.986 4.640 -0.000 0.000 0.234 103 D C -0.977 175.333 176.300 0.016 0.000 1.129 103 D CA 0.446 54.459 54.000 0.022 0.000 0.991 103 D CB -0.126 40.683 40.800 0.015 0.000 1.137 103 D HN 0.014 nan 8.370 nan 0.000 0.459 104 V N 1.399 121.320 119.914 0.012 0.000 2.447 104 V HA 0.174 4.294 4.120 -0.000 0.000 0.292 104 V C 0.927 176.983 176.094 -0.063 0.000 1.021 104 V CA -0.845 61.437 62.300 -0.030 0.000 0.850 104 V CB 2.125 33.920 31.823 -0.046 0.000 1.005 104 V HN -0.079 nan 8.190 nan 0.000 0.426 105 K N 3.193 123.555 120.400 -0.063 0.000 2.361 105 K HA 0.236 4.556 4.320 -0.000 0.000 0.194 105 K C 1.373 177.920 176.600 -0.088 0.000 1.032 105 K CA 0.659 56.908 56.287 -0.063 0.000 1.048 105 K CB 0.187 32.663 32.500 -0.041 0.000 0.842 105 K HN 0.502 nan 8.250 nan 0.000 0.526 106 K N 0.179 120.512 120.400 -0.113 0.000 1.993 106 K HA 0.086 4.406 4.320 -0.000 0.000 0.220 106 K C -0.205 176.296 176.600 -0.165 0.000 1.014 106 K CA 1.079 57.291 56.287 -0.126 0.000 1.028 106 K CB -0.507 31.916 32.500 -0.129 0.000 0.862 106 K HN -0.117 nan 8.250 nan 0.000 0.446 107 V N 0.755 120.517 119.914 -0.253 0.000 3.501 107 V HA -0.187 3.933 4.120 -0.000 0.000 0.501 107 V C -0.050 175.952 176.094 -0.154 0.000 0.682 107 V CA 0.826 62.957 62.300 -0.281 0.000 2.051 107 V CB -0.348 31.328 31.823 -0.244 0.000 2.483 107 V HN 0.624 nan 8.190 nan 0.000 0.508 108 D N 1.026 121.352 120.400 -0.122 0.000 2.716 108 D HA 0.398 5.038 4.640 -0.000 0.000 0.273 108 D C 0.280 176.557 176.300 -0.038 0.000 1.024 108 D CA 1.382 55.347 54.000 -0.059 0.000 0.944 108 D CB 0.785 41.568 40.800 -0.029 0.000 1.186 108 D HN 1.043 nan 8.370 nan 0.000 0.485 109 V N 0.986 120.884 119.914 -0.027 0.000 3.478 109 V HA -0.159 3.961 4.120 -0.000 0.000 0.490 109 V C -0.790 175.301 176.094 -0.004 0.000 0.682 109 V CA 0.388 62.682 62.300 -0.011 0.000 2.029 109 V CB -1.324 30.488 31.823 -0.019 0.000 2.466 109 V HN 0.208 nan 8.190 nan 0.000 0.504 110 T N 4.761 119.316 114.554 0.002 0.000 2.985 110 T HA 0.713 5.063 4.350 -0.000 0.000 0.315 110 T C 0.424 175.120 174.700 -0.005 0.000 1.001 110 T CA 0.163 62.264 62.100 0.001 0.000 1.016 110 T CB 1.649 70.523 68.868 0.010 0.000 0.993 110 T HN 1.312 nan 8.240 nan 0.000 0.454 111 G N 1.586 110.383 108.800 -0.004 0.000 3.175 111 G HA2 0.686 4.646 3.960 -0.000 0.000 0.255 111 G HA3 0.686 4.646 3.960 -0.000 0.000 0.255 111 G C 0.755 175.657 174.900 0.004 0.000 1.352 111 G CA -0.250 44.848 45.100 -0.002 0.000 1.037 111 G HN 0.632 nan 8.290 nan 0.000 0.556 112 T N -1.964 112.594 114.554 0.007 0.000 5.829 112 T HA 0.428 4.778 4.350 -0.000 0.000 0.299 112 T C 0.907 175.600 174.700 -0.011 0.000 0.817 112 T CA 1.129 63.231 62.100 0.004 0.000 1.545 112 T CB -0.300 68.573 68.868 0.008 0.000 1.214 112 T HN 1.356 nan 8.240 nan 0.000 0.273 113 S N -1.138 114.552 115.700 -0.018 0.000 2.611 113 S HA 0.329 4.799 4.470 -0.000 0.000 0.268 113 S C 0.770 175.350 174.600 -0.033 0.000 1.156 113 S CA -0.218 57.963 58.200 -0.032 0.000 0.817 113 S CB 1.320 64.491 63.200 -0.049 0.000 1.122 113 S HN 0.881 nan 8.310 nan 0.000 0.466 114 K N 1.417 121.793 120.400 -0.040 0.000 1.990 114 K HA 0.036 4.356 4.320 -0.000 0.000 0.225 114 K C 1.198 177.777 176.600 -0.036 0.000 1.053 114 K CA 1.911 58.178 56.287 -0.034 0.000 0.982 114 K CB -1.143 31.333 32.500 -0.040 0.000 0.734 114 K HN 1.823 nan 8.250 nan 0.000 0.448 115 G N 1.430 110.189 108.800 -0.069 0.000 2.337 115 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.134 115 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.134 115 G C 0.393 175.234 174.900 -0.099 0.000 1.052 115 G CA 0.081 45.137 45.100 -0.073 0.000 0.737 115 G HN 0.162 nan 8.290 nan 0.000 0.485 116 K N 0.371 120.642 120.400 -0.215 0.000 1.973 116 K HA 0.182 4.502 4.320 -0.000 0.000 0.210 116 K C 2.464 178.654 176.600 -0.683 0.000 1.045 116 K CA 1.962 57.982 56.287 -0.445 0.000 0.937 116 K CB -0.741 31.312 32.500 -0.746 0.000 0.721 116 K HN 1.516 nan 8.250 nan 0.000 0.438 117 G N 1.525 109.943 108.800 -0.636 0.000 5.452 117 G HA2 -0.459 3.501 3.960 -0.000 0.000 0.310 117 G HA3 -0.459 3.501 3.960 -0.000 0.000 0.310 117 G C 1.203 175.822 174.900 -0.468 0.000 1.392 117 G CA 1.023 45.874 45.100 -0.415 0.000 0.942 117 G HN 0.284 nan 8.290 nan 0.000 0.776 118 F N 0.808 120.733 119.950 -0.041 0.000 2.074 118 F HA 0.128 4.655 4.527 -0.000 0.000 0.289 118 F C 1.985 177.759 175.800 -0.043 0.000 1.055 118 F CA 2.176 60.155 58.000 -0.034 0.000 1.286 118 F CB -1.333 37.651 39.000 -0.028 0.000 0.999 118 F HN 2.354 nan 8.300 nan 0.000 0.492 119 A N -0.331 122.358 122.820 -0.219 0.000 5.997 119 A HA 0.379 4.699 4.320 -0.000 0.000 0.222 119 A C 0.874 178.544 177.584 0.143 0.000 2.407 119 A CA 0.359 52.337 52.037 -0.099 0.000 0.697 119 A CB -1.997 16.968 19.000 -0.059 0.000 0.841 119 A HN 2.979 nan 8.150 nan 0.000 0.335 120 G N -2.373 106.461 108.800 0.056 0.000 3.209 120 G HA2 0.532 4.492 3.960 -0.000 0.000 0.686 120 G HA3 0.532 4.492 3.960 -0.000 0.000 0.686 120 G C 0.720 175.644 174.900 0.040 0.000 1.065 120 G CA 0.799 45.954 45.100 0.092 0.000 0.812 120 G HN 3.080 nan 8.290 nan 0.000 0.573 121 T N -1.064 113.525 114.554 0.057 0.000 2.718 121 T HA 0.465 4.815 4.350 -0.000 0.000 0.377 121 T C 1.802 176.534 174.700 0.053 0.000 1.072 121 T CA 1.704 63.798 62.100 -0.009 0.000 1.065 121 T CB 0.598 69.430 68.868 -0.060 0.000 1.194 121 T HN 2.304 nan 8.240 nan 0.000 0.517 122 V N -1.431 118.539 119.914 0.093 0.000 1.641 122 V HA -0.257 3.863 4.120 -0.000 0.000 0.051 122 V C 1.699 177.849 176.094 0.093 0.000 0.896 122 V CA 2.347 64.742 62.300 0.157 0.000 1.748 122 V CB -1.884 30.037 31.823 0.164 0.000 1.701 122 V HN 1.093 nan 8.190 nan 0.000 0.822 123 K N -0.083 120.342 120.400 0.041 0.000 2.494 123 K HA 0.170 4.490 4.320 -0.000 0.000 0.201 123 K C 1.687 178.238 176.600 -0.081 0.000 1.338 123 K CA 0.623 56.923 56.287 0.023 0.000 0.935 123 K CB 0.590 33.146 32.500 0.094 0.000 1.514 123 K HN 0.594 nan 8.250 nan 0.000 0.490 124 R N -1.199 119.169 120.500 -0.220 0.000 2.426 124 R HA 0.119 4.459 4.340 -0.000 0.000 0.263 124 R C 0.417 176.285 176.300 -0.720 0.000 0.961 124 R CA 0.251 56.054 56.100 -0.495 0.000 1.086 124 R CB -0.396 29.512 30.300 -0.653 0.000 1.186 124 R HN 0.214 nan 8.270 nan 0.000 0.537 125 W N -0.370 120.815 121.300 -0.191 0.000 1.425 125 W HA 0.306 4.966 4.660 -0.000 0.000 0.185 125 W C -0.473 175.967 176.519 -0.131 0.000 0.771 125 W CA -0.772 56.412 57.345 -0.270 0.000 0.826 125 W CB 0.683 29.731 29.460 -0.687 0.000 0.831 125 W HN 0.111 nan 8.180 nan 0.000 0.503 126 N N 1.086 119.880 118.700 0.156 0.000 2.738 126 N HA -0.210 4.530 4.740 -0.000 0.000 0.249 126 N C 0.126 175.822 175.510 0.310 0.000 1.047 126 N CA 0.270 53.430 53.050 0.183 0.000 0.707 126 N CB -1.441 37.139 38.487 0.156 0.000 0.937 126 N HN 0.143 nan 8.380 nan 0.000 0.545 127 F N 0.458 120.497 119.950 0.148 0.000 2.134 127 F HA 0.192 4.719 4.527 -0.000 0.000 0.269 127 F C 1.531 177.373 175.800 0.070 0.000 1.175 127 F CA -0.292 57.769 58.000 0.102 0.000 1.227 127 F CB 0.411 39.477 39.000 0.110 0.000 1.625 127 F HN -0.042 nan 8.300 nan 0.000 0.500 128 R N -0.107 120.519 120.500 0.210 0.000 2.513 128 R HA 0.260 4.600 4.340 -0.000 0.000 0.301 128 R C -1.091 175.259 176.300 0.083 0.000 0.968 128 R CA -0.644 55.513 56.100 0.094 0.000 0.872 128 R CB 1.818 32.124 30.300 0.010 0.000 1.177 128 R HN 0.413 nan 8.270 nan 0.000 0.444 129 T N 3.436 118.042 114.554 0.086 0.000 2.888 129 T HA 0.017 4.367 4.350 -0.000 0.000 0.301 129 T C 0.403 175.136 174.700 0.055 0.000 1.001 129 T CA 0.091 62.239 62.100 0.081 0.000 1.147 129 T CB 0.626 69.538 68.868 0.073 0.000 0.931 129 T HN 0.301 nan 8.240 nan 0.000 0.541 130 Q N 1.599 121.437 119.800 0.064 0.000 2.318 130 Q HA 0.112 4.452 4.340 -0.000 0.000 0.222 130 Q C -0.276 175.757 176.000 0.056 0.000 1.003 130 Q CA -0.716 55.118 55.803 0.051 0.000 0.936 130 Q CB 0.446 29.220 28.738 0.061 0.000 1.204 130 Q HN 0.633 nan 8.270 nan 0.000 0.524 131 D N 0.947 121.375 120.400 0.047 0.000 2.659 131 D HA -0.034 4.606 4.640 -0.000 0.000 0.264 131 D C 0.544 176.866 176.300 0.037 0.000 1.329 131 D CA 0.277 54.306 54.000 0.048 0.000 0.963 131 D CB 0.223 41.059 40.800 0.061 0.000 1.136 131 D HN 0.570 nan 8.370 nan 0.000 0.554 132 A N 2.579 125.394 122.820 -0.009 0.000 2.125 132 A HA -0.030 4.290 4.320 -0.000 0.000 0.219 132 A C 1.453 178.909 177.584 -0.213 0.000 1.156 132 A CA 1.442 53.398 52.037 -0.135 0.000 0.671 132 A CB 0.141 19.082 19.000 -0.099 0.000 0.794 132 A HN 0.562 nan 8.150 nan 0.000 0.459 133 T N -4.471 110.050 114.554 -0.055 0.000 2.589 133 T HA 0.386 4.736 4.350 -0.000 0.000 0.261 133 T C -0.478 174.267 174.700 0.075 0.000 0.936 133 T CA 0.166 62.237 62.100 -0.048 0.000 1.202 133 T CB 0.186 68.997 68.868 -0.096 0.000 1.576 133 T HN 0.329 nan 8.240 nan 0.000 0.464 134 H N 0.325 119.383 119.070 -0.021 0.000 2.655 134 H HA -0.206 4.350 4.556 -0.000 0.000 0.313 134 H C 0.832 176.162 175.328 0.004 0.000 1.141 134 H CA 2.007 58.050 56.048 -0.008 0.000 1.138 134 H CB -1.529 28.228 29.762 -0.008 0.000 1.446 134 H HN 1.349 nan 8.280 nan 0.000 0.415 135 G N 0.445 109.288 108.800 0.071 0.000 2.715 135 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.221 135 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.221 135 G C -0.125 174.827 174.900 0.087 0.000 1.204 135 G CA 0.524 45.666 45.100 0.069 0.000 1.063 135 G HN 0.948 nan 8.290 nan 0.000 0.586 136 N N -0.641 118.113 118.700 0.090 0.000 2.470 136 N HA 0.026 4.766 4.740 -0.000 0.000 0.292 136 N C -0.576 175.019 175.510 0.142 0.000 1.531 136 N CA 1.327 54.446 53.050 0.115 0.000 0.780 136 N CB -0.513 38.062 38.487 0.148 0.000 0.975 136 N HN 1.292 nan 8.380 nan 0.000 0.466 137 S N 4.922 120.671 115.700 0.081 0.000 2.474 137 S HA 0.479 4.949 4.470 -0.000 0.000 0.321 137 S C 0.259 174.847 174.600 -0.020 0.000 1.080 137 S CA -0.781 57.444 58.200 0.043 0.000 1.106 137 S CB 1.313 64.530 63.200 0.027 0.000 0.984 137 S HN 0.626 nan 8.310 nan 0.000 0.464 138 L N 1.637 122.784 121.223 -0.127 0.000 3.843 138 L HA -0.177 4.163 4.340 -0.000 0.000 0.411 138 L C 0.515 177.307 176.870 -0.131 0.000 1.205 138 L CA 0.717 55.444 54.840 -0.188 0.000 0.945 138 L CB -3.193 38.811 42.059 -0.091 0.000 1.929 138 L HN 0.744 nan 8.230 nan 0.000 0.934 139 S N -2.216 113.430 115.700 -0.090 0.000 3.082 139 S HA 0.233 4.703 4.470 -0.000 0.000 0.253 139 S C 1.253 175.933 174.600 0.135 0.000 0.961 139 S CA -0.490 57.724 58.200 0.024 0.000 1.129 139 S CB 0.245 63.474 63.200 0.049 0.000 1.083 139 S HN 0.443 nan 8.310 nan 0.000 0.605 140 H N 2.959 122.048 119.070 0.032 0.000 2.460 140 H HA -0.045 4.511 4.556 0.000 0.000 0.297 140 H C 0.970 176.323 175.328 0.042 0.000 1.103 140 H CA 1.232 57.300 56.048 0.034 0.000 1.292 140 H CB -0.022 29.757 29.762 0.028 0.000 1.376 140 H HN 0.599 nan 8.280 nan 0.000 0.531 141 R N -1.431 119.164 120.500 0.158 0.000 2.792 141 R HA 0.507 4.847 4.340 -0.000 0.000 0.285 141 R C -1.873 174.494 176.300 0.112 0.000 1.207 141 R CA -0.509 55.668 56.100 0.128 0.000 1.091 141 R CB 0.530 30.906 30.300 0.126 0.000 1.263 141 R HN -0.022 nan 8.270 nan 0.000 0.403 142 V N -0.519 119.467 119.914 0.122 0.000 3.264 142 V HA 0.520 4.640 4.120 -0.000 0.000 0.294 142 V C -2.210 173.981 176.094 0.162 0.000 1.429 142 V CA -1.826 60.552 62.300 0.129 0.000 1.053 142 V CB 1.271 33.143 31.823 0.081 0.000 1.128 142 V HN 0.469 nan 8.190 nan 0.000 0.452 143 P HA 0.155 nan 4.420 nan 0.000 0.205 143 P C 0.660 177.983 177.300 0.039 0.000 1.164 143 P CA 2.424 65.671 63.100 0.246 0.000 0.938 143 P CB -0.364 31.486 31.700 0.248 0.000 0.777 144 G N -1.080 107.740 108.800 0.034 0.000 3.190 144 G HA2 0.075 4.035 3.960 -0.000 0.000 0.686 144 G HA3 0.075 4.035 3.960 -0.000 0.000 0.686 144 G C -0.117 174.761 174.900 -0.037 0.000 1.033 144 G CA -0.267 44.824 45.100 -0.014 0.000 0.797 144 G HN 0.566 nan 8.290 nan 0.000 0.567 145 S N 0.403 116.091 115.700 -0.020 0.000 3.272 145 S HA -0.237 4.233 4.470 -0.000 0.000 0.355 145 S C 1.808 176.397 174.600 -0.018 0.000 0.875 145 S CA 1.476 59.662 58.200 -0.022 0.000 1.357 145 S CB -1.361 61.814 63.200 -0.042 0.000 1.069 145 S HN 2.066 nan 8.310 nan 0.000 0.561 146 I N 1.640 122.217 120.570 0.011 0.000 2.439 146 I HA 0.298 4.468 4.170 -0.000 0.000 0.251 146 I C 1.484 177.617 176.117 0.026 0.000 1.139 146 I CA 0.784 62.101 61.300 0.029 0.000 1.438 146 I CB -0.685 37.345 38.000 0.051 0.000 1.085 146 I HN 0.559 nan 8.210 nan 0.000 0.427 147 G N 0.244 109.059 108.800 0.025 0.000 3.175 147 G HA2 0.489 4.449 3.960 -0.000 0.000 0.153 147 G HA3 0.489 4.449 3.960 -0.000 0.000 0.153 147 G C 0.196 175.106 174.900 0.016 0.000 1.216 147 G CA 0.062 45.184 45.100 0.038 0.000 0.943 147 G HN 0.315 nan 8.290 nan 0.000 0.611 148 Q N -1.765 118.052 119.800 0.028 0.000 2.125 148 Q HA 0.306 4.646 4.340 -0.000 0.000 0.164 148 Q C 0.122 176.131 176.000 0.015 0.000 0.559 148 Q CA -0.212 55.599 55.803 0.012 0.000 0.782 148 Q CB 0.868 29.615 28.738 0.014 0.000 1.078 148 Q HN 0.438 nan 8.270 nan 0.000 0.431 149 N N -0.864 117.851 118.700 0.025 0.000 3.505 149 N HA -0.016 4.724 4.740 -0.000 0.000 0.349 149 N C 0.119 175.644 175.510 0.024 0.000 1.491 149 N CA 0.038 53.100 53.050 0.020 0.000 0.859 149 N CB 0.395 38.889 38.487 0.012 0.000 2.068 149 N HN 0.153 nan 8.380 nan 0.000 0.500 150 Q N 0.367 120.178 119.800 0.017 0.000 1.956 150 Q HA -0.130 4.210 4.340 -0.000 0.000 0.208 150 Q C 1.104 177.116 176.000 0.021 0.000 0.998 150 Q CA 3.204 59.016 55.803 0.016 0.000 0.855 150 Q CB -0.657 28.087 28.738 0.011 0.000 0.928 150 Q HN 0.685 nan 8.270 nan 0.000 0.418 151 T N 1.132 115.698 114.554 0.021 0.000 2.624 151 T HA -0.194 4.156 4.350 -0.000 0.000 0.266 151 T C -0.889 173.836 174.700 0.041 0.000 1.050 151 T CA 2.122 64.237 62.100 0.026 0.000 1.163 151 T CB -1.153 67.729 68.868 0.024 0.000 0.861 151 T HN 0.401 nan 8.240 nan 0.000 0.443 152 P HA 0.055 nan 4.420 nan 0.000 0.215 152 P C 1.243 178.586 177.300 0.072 0.000 1.153 152 P CA 1.661 64.822 63.100 0.101 0.000 0.853 152 P CB -0.353 31.415 31.700 0.113 0.000 0.788 153 G N -0.730 108.095 108.800 0.042 0.000 3.226 153 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.270 153 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.270 153 G C 0.163 175.072 174.900 0.015 0.000 1.592 153 G CA 0.415 45.525 45.100 0.016 0.000 1.055 153 G HN 0.570 nan 8.290 nan 0.000 0.582 154 K N 0.778 121.176 120.400 -0.004 0.000 2.720 154 K HA 0.721 5.042 4.320 -0.000 0.000 0.281 154 K C -0.071 176.550 176.600 0.034 0.000 1.019 154 K CA -0.171 56.114 56.287 -0.004 0.000 1.088 154 K CB 0.376 32.852 32.500 -0.040 0.000 1.449 154 K HN 0.876 nan 8.250 nan 0.000 0.542 155 V N 1.862 121.795 119.914 0.032 0.000 2.333 155 V HA 0.233 4.353 4.120 -0.000 0.000 0.274 155 V C 0.001 176.151 176.094 0.094 0.000 1.028 155 V CA -0.735 61.616 62.300 0.086 0.000 0.851 155 V CB -0.305 31.557 31.823 0.065 0.000 1.000 155 V HN 0.527 nan 8.190 nan 0.000 0.456 156 F N 4.019 123.964 119.950 -0.009 0.000 2.641 156 F HA -0.044 4.483 4.527 0.000 0.000 0.350 156 F C 1.366 177.159 175.800 -0.011 0.000 1.120 156 F CA 0.786 58.779 58.000 -0.012 0.000 1.348 156 F CB 0.468 39.457 39.000 -0.019 0.000 1.005 156 F HN 0.342 nan 8.300 nan 0.000 0.621 157 K N 1.563 122.028 120.400 0.108 0.000 2.237 157 K HA 0.252 4.572 4.320 -0.000 0.000 0.270 157 K C 0.945 177.605 176.600 0.100 0.000 1.015 157 K CA 0.713 57.044 56.287 0.073 0.000 0.949 157 K CB 0.670 33.186 32.500 0.026 0.000 0.976 157 K HN 0.871 nan 8.250 nan 0.000 0.472 158 G N 1.689 110.528 108.800 0.064 0.000 2.179 158 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.260 158 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.260 158 G C 0.285 175.170 174.900 -0.025 0.000 0.977 158 G CA 0.106 45.230 45.100 0.039 0.000 0.641 158 G HN 0.469 nan 8.290 nan 0.000 0.533 159 K N 1.875 122.280 120.400 0.008 0.000 2.320 159 K HA 0.021 4.341 4.320 -0.000 0.000 0.269 159 K C 0.842 177.373 176.600 -0.114 0.000 1.182 159 K CA 0.474 56.742 56.287 -0.032 0.000 1.190 159 K CB -0.177 32.347 32.500 0.041 0.000 0.850 159 K HN 0.528 nan 8.250 nan 0.000 0.467 160 K N 4.878 125.047 120.400 -0.385 0.000 2.504 160 K HA -0.097 4.223 4.320 -0.000 0.000 0.278 160 K C 0.469 176.862 176.600 -0.344 0.000 1.025 160 K CA 0.836 56.565 56.287 -0.930 0.000 1.093 160 K CB -0.035 31.411 32.500 -1.756 0.000 0.873 160 K HN 0.595 nan 8.250 nan 0.000 0.483 161 M N -0.469 119.225 119.600 0.156 0.000 2.529 161 M HA 0.370 4.850 4.480 -0.000 0.000 0.291 161 M C -0.408 176.087 176.300 0.325 0.000 1.093 161 M CA -0.506 54.950 55.300 0.260 0.000 0.890 161 M CB 1.135 33.835 32.600 0.167 0.000 1.794 161 M HN 0.622 nan 8.290 nan 0.000 0.524 162 A N 2.029 124.974 122.820 0.208 0.000 5.458 162 A HA 0.186 4.506 4.320 -0.000 0.000 0.357 162 A C 1.149 178.760 177.584 0.045 0.000 1.668 162 A CA 2.765 54.864 52.037 0.105 0.000 0.806 162 A CB -2.500 16.556 19.000 0.092 0.000 1.459 162 A HN 3.222 nan 8.150 nan 0.000 0.429 163 G N -2.133 106.679 108.800 0.020 0.000 2.977 163 G HA2 0.254 4.214 3.960 -0.000 0.000 0.686 163 G HA3 0.254 4.214 3.960 -0.000 0.000 0.686 163 G C -0.276 174.540 174.900 -0.139 0.000 1.088 163 G CA 1.258 46.339 45.100 -0.032 0.000 0.845 163 G HN 2.160 nan 8.290 nan 0.000 0.565 164 Q N 1.023 120.742 119.800 -0.134 0.000 2.354 164 Q HA 0.404 4.744 4.340 -0.000 0.000 0.310 164 Q C 0.712 176.536 176.000 -0.294 0.000 1.104 164 Q CA 0.950 56.631 55.803 -0.204 0.000 0.968 164 Q CB 0.386 29.036 28.738 -0.147 0.000 1.251 164 Q HN 0.838 nan 8.270 nan 0.000 0.411 165 M N 2.834 122.202 119.600 -0.387 0.000 2.644 165 M HA 0.602 5.082 4.480 -0.000 0.000 0.304 165 M C -0.071 176.028 176.300 -0.335 0.000 1.215 165 M CA 0.439 55.498 55.300 -0.403 0.000 0.871 165 M CB 1.574 33.881 32.600 -0.487 0.000 1.740 165 M HN 0.923 nan 8.290 nan 0.000 0.464 166 G N 2.898 111.544 108.800 -0.257 0.000 2.740 166 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.250 166 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.250 166 G C -0.331 174.482 174.900 -0.144 0.000 1.358 166 G CA 0.379 45.370 45.100 -0.181 0.000 0.897 166 G HN 1.516 nan 8.290 nan 0.000 0.567 167 N N -0.357 118.283 118.700 -0.100 0.000 2.608 167 N HA -0.119 4.621 4.740 -0.000 0.000 0.273 167 N C 0.069 175.542 175.510 -0.063 0.000 1.133 167 N CA 2.581 55.588 53.050 -0.071 0.000 0.726 167 N CB -0.979 37.464 38.487 -0.074 0.000 0.890 167 N HN 1.279 nan 8.380 nan 0.000 0.548 168 E N -0.932 119.237 120.200 -0.051 0.000 2.442 168 E HA 0.377 4.727 4.350 -0.000 0.000 0.278 168 E C 0.162 176.747 176.600 -0.025 0.000 1.082 168 E CA -1.112 55.263 56.400 -0.041 0.000 0.861 168 E CB 0.632 30.298 29.700 -0.057 0.000 1.462 168 E HN 0.026 nan 8.360 nan 0.000 0.458 169 R N 0.274 120.764 120.500 -0.016 0.000 2.256 169 R HA -0.073 4.267 4.340 -0.000 0.000 0.216 169 R C 0.759 177.053 176.300 -0.010 0.000 1.080 169 R CA 2.254 58.351 56.100 -0.006 0.000 0.848 169 R CB -1.033 29.266 30.300 -0.002 0.000 0.794 169 R HN 0.820 nan 8.270 nan 0.000 0.438 170 V N -2.199 117.708 119.914 -0.012 0.000 3.718 170 V HA -0.280 3.840 4.120 -0.000 0.000 0.530 170 V C -0.071 176.019 176.094 -0.007 0.000 0.682 170 V CA 1.530 63.823 62.300 -0.013 0.000 2.090 170 V CB -0.751 31.058 31.823 -0.022 0.000 2.494 170 V HN 0.802 nan 8.190 nan 0.000 0.517 171 T N 1.673 116.223 114.554 -0.007 0.000 1.559 171 T HA 0.804 5.154 4.350 -0.000 0.000 0.177 171 T C 0.597 175.291 174.700 -0.009 0.000 0.688 171 T CA 1.437 63.534 62.100 -0.005 0.000 1.094 171 T CB 1.064 69.932 68.868 -0.001 0.000 3.358 171 T HN 2.134 nan 8.240 nan 0.000 0.413 172 V N -0.619 119.289 119.914 -0.010 0.000 4.573 172 V HA 0.258 4.378 4.120 -0.000 0.000 0.157 172 V C -1.304 174.780 176.094 -0.016 0.000 1.413 172 V CA 0.446 62.738 62.300 -0.014 0.000 0.833 172 V CB -0.491 31.322 31.823 -0.017 0.000 0.926 172 V HN 0.956 nan 8.190 nan 0.000 0.613 173 Q N 0.393 120.181 119.800 -0.020 0.000 3.245 173 Q HA -0.130 4.210 4.340 -0.000 0.000 0.024 173 Q C 0.286 176.268 176.000 -0.031 0.000 1.716 173 Q CA 0.829 56.618 55.803 -0.024 0.000 0.236 173 Q CB -0.813 27.915 28.738 -0.016 0.000 0.624 173 Q HN 1.086 nan 8.270 nan 0.000 0.322 174 S N 0.099 115.775 115.700 -0.039 0.000 3.961 174 S HA -0.249 4.221 4.470 -0.000 0.000 0.627 174 S C -0.371 174.200 174.600 -0.049 0.000 2.148 174 S CA 0.838 59.012 58.200 -0.042 0.000 4.099 174 S CB -0.785 62.397 63.200 -0.031 0.000 0.219 174 S HN 1.430 nan 8.310 nan 0.000 0.744 175 L N 0.811 122.009 121.223 -0.041 0.000 2.626 175 L HA -0.119 4.221 4.340 -0.000 0.000 0.619 175 L C -0.378 176.463 176.870 -0.048 0.000 1.001 175 L CA 0.340 55.155 54.840 -0.041 0.000 1.326 175 L CB -0.726 41.309 42.059 -0.041 0.000 1.890 175 L HN 0.743 nan 8.230 nan 0.000 0.909 176 D N 1.618 121.994 120.400 -0.040 0.000 2.443 176 D HA 0.286 4.926 4.640 -0.000 0.000 0.234 176 D C 0.443 176.718 176.300 -0.041 0.000 1.172 176 D CA 0.370 54.346 54.000 -0.040 0.000 0.878 176 D CB 0.967 41.748 40.800 -0.031 0.000 1.204 176 D HN 0.359 nan 8.370 nan 0.000 0.453 177 V N -0.609 119.280 119.914 -0.041 0.000 2.713 177 V HA 0.666 4.786 4.120 -0.000 0.000 0.307 177 V C 0.262 176.346 176.094 -0.017 0.000 1.052 177 V CA -0.544 61.735 62.300 -0.034 0.000 0.967 177 V CB 1.580 33.377 31.823 -0.042 0.000 1.019 177 V HN 0.326 nan 8.190 nan 0.000 0.459 178 V N 2.456 122.367 119.914 -0.006 0.000 4.781 178 V HA 0.529 4.649 4.120 -0.000 0.000 0.288 178 V C 0.499 176.599 176.094 0.011 0.000 1.442 178 V CA -1.356 60.945 62.300 0.002 0.000 0.846 178 V CB 0.685 32.509 31.823 0.002 0.000 1.330 178 V HN 0.883 nan 8.190 nan 0.000 0.450 179 R N 0.914 121.423 120.500 0.015 0.000 2.561 179 R HA 0.141 4.481 4.340 -0.000 0.000 0.347 179 R C -0.918 175.396 176.300 0.024 0.000 0.916 179 R CA 0.082 56.194 56.100 0.019 0.000 1.063 179 R CB -0.164 30.148 30.300 0.020 0.000 0.916 179 R HN 0.418 nan 8.270 nan 0.000 0.410 180 V N 3.301 123.232 119.914 0.028 0.000 2.219 180 V HA 0.024 4.144 4.120 -0.000 0.000 0.267 180 V C 0.024 176.134 176.094 0.028 0.000 1.266 180 V CA -0.537 61.786 62.300 0.039 0.000 1.270 180 V CB 0.322 32.182 31.823 0.061 0.000 1.356 180 V HN 0.611 nan 8.190 nan 0.000 0.490 181 D N 2.133 122.544 120.400 0.020 0.000 2.225 181 D HA 0.613 5.253 4.640 -0.000 0.000 0.248 181 D C 0.586 176.889 176.300 0.006 0.000 1.096 181 D CA 0.160 54.167 54.000 0.012 0.000 0.863 181 D CB 1.755 42.561 40.800 0.011 0.000 1.156 181 D HN 0.467 nan 8.370 nan 0.000 0.450 182 A N 3.252 126.072 122.820 -0.001 0.000 2.918 182 A HA 0.339 4.659 4.320 -0.000 0.000 0.217 182 A C 0.467 178.048 177.584 -0.006 0.000 1.936 182 A CA -0.126 51.906 52.037 -0.009 0.000 0.878 182 A CB -0.299 18.691 19.000 -0.016 0.000 1.828 182 A HN 0.795 nan 8.150 nan 0.000 0.716 183 E N -1.349 118.846 120.200 -0.008 0.000 2.450 183 E HA -0.294 4.056 4.350 -0.000 0.000 0.244 183 E C 0.380 176.978 176.600 -0.003 0.000 1.226 183 E CA 0.983 57.380 56.400 -0.005 0.000 0.720 183 E CB -1.183 28.515 29.700 -0.003 0.000 1.254 183 E HN 0.650 nan 8.360 nan 0.000 0.399 184 R N -2.161 118.336 120.500 -0.005 0.000 2.283 184 R HA 0.020 4.360 4.340 -0.000 0.000 0.138 184 R C -0.489 175.808 176.300 -0.004 0.000 0.575 184 R CA -0.077 56.022 56.100 -0.002 0.000 0.876 184 R CB -0.468 29.833 30.300 0.001 0.000 1.284 184 R HN 0.032 nan 8.270 nan 0.000 0.489 185 N N 1.081 119.775 118.700 -0.009 0.000 2.669 185 N HA -0.210 4.530 4.740 -0.000 0.000 0.266 185 N C -1.159 174.346 175.510 -0.008 0.000 1.024 185 N CA 1.319 54.360 53.050 -0.015 0.000 0.766 185 N CB -0.693 37.785 38.487 -0.016 0.000 0.898 185 N HN 0.434 nan 8.380 nan 0.000 0.548 186 L N 0.248 121.471 121.223 -0.001 0.000 2.431 186 L HA 0.719 5.059 4.340 -0.000 0.000 0.266 186 L C -0.941 175.940 176.870 0.019 0.000 0.978 186 L CA -0.915 53.929 54.840 0.008 0.000 0.822 186 L CB 1.822 43.886 42.059 0.009 0.000 1.310 186 L HN 0.240 nan 8.230 nan 0.000 0.409 187 L N 4.438 125.677 121.223 0.027 0.000 2.350 187 L HA 0.764 5.104 4.340 -0.000 0.000 0.260 187 L C -1.921 174.968 176.870 0.031 0.000 1.015 187 L CA -0.387 54.479 54.840 0.043 0.000 0.821 187 L CB 2.182 44.288 42.059 0.078 0.000 1.370 187 L HN 0.505 nan 8.230 nan 0.000 0.416 188 L N 4.583 125.822 121.223 0.027 0.000 2.409 188 L HA 0.705 5.045 4.340 -0.000 0.000 0.272 188 L C -0.368 176.504 176.870 0.004 0.000 0.980 188 L CA -0.989 53.860 54.840 0.015 0.000 0.826 188 L CB 1.882 43.950 42.059 0.014 0.000 1.268 188 L HN 0.603 nan 8.230 nan 0.000 0.407 189 V N -0.476 119.436 119.914 -0.003 0.000 3.302 189 V HA 0.520 4.640 4.120 -0.000 0.000 0.316 189 V C 0.977 177.060 176.094 -0.019 0.000 1.111 189 V CA -0.748 61.543 62.300 -0.016 0.000 1.029 189 V CB 1.722 33.533 31.823 -0.019 0.000 1.170 189 V HN 0.654 nan 8.190 nan 0.000 0.452 190 K N 0.518 120.903 120.400 -0.025 0.000 2.283 190 K HA 0.237 4.557 4.320 -0.000 0.000 0.202 190 K C 0.671 177.255 176.600 -0.027 0.000 1.048 190 K CA 1.310 57.581 56.287 -0.027 0.000 0.948 190 K CB -0.409 32.073 32.500 -0.030 0.000 0.742 190 K HN 1.532 nan 8.250 nan 0.000 0.458 191 G N -1.450 107.337 108.800 -0.023 0.000 2.465 191 G HA2 0.327 4.287 3.960 -0.000 0.000 0.681 191 G HA3 0.327 4.287 3.960 -0.000 0.000 0.681 191 G C -1.048 173.840 174.900 -0.019 0.000 1.340 191 G CA -0.167 44.921 45.100 -0.020 0.000 0.884 191 G HN 0.683 nan 8.290 nan 0.000 0.650 192 A N -1.622 121.189 122.820 -0.015 0.000 2.009 192 A HA 0.447 4.767 4.320 -0.000 0.000 0.247 192 A C 0.871 178.447 177.584 -0.013 0.000 1.355 192 A CA 1.232 53.261 52.037 -0.013 0.000 0.696 192 A CB -1.878 17.113 19.000 -0.014 0.000 1.175 192 A HN 2.650 nan 8.150 nan 0.000 0.279 193 V N 0.753 120.660 119.914 -0.011 0.000 3.001 193 V HA 0.997 5.117 4.120 -0.000 0.000 0.314 193 V C -1.201 174.887 176.094 -0.011 0.000 1.099 193 V CA -1.413 60.880 62.300 -0.012 0.000 0.989 193 V CB 1.708 33.525 31.823 -0.011 0.000 1.040 193 V HN 0.817 nan 8.190 nan 0.000 0.434 194 P HA 0.306 nan 4.420 nan 0.000 0.302 194 P C 0.629 177.924 177.300 -0.009 0.000 1.301 194 P CA 1.374 64.467 63.100 -0.012 0.000 0.770 194 P CB -0.317 31.376 31.700 -0.013 0.000 1.458 195 G N -1.322 107.473 108.800 -0.008 0.000 2.806 195 G HA2 0.177 4.137 3.960 -0.000 0.000 0.236 195 G HA3 0.177 4.137 3.960 -0.000 0.000 0.236 195 G C -0.425 174.473 174.900 -0.003 0.000 1.387 195 G CA -0.036 45.062 45.100 -0.004 0.000 0.884 195 G HN 0.908 nan 8.290 nan 0.000 0.560 196 A N -0.659 122.162 122.820 0.002 0.000 3.277 196 A HA 0.794 5.114 4.320 -0.000 0.000 0.281 196 A C 0.431 178.019 177.584 0.007 0.000 1.179 196 A CA 1.147 53.187 52.037 0.004 0.000 0.879 196 A CB -0.022 18.981 19.000 0.004 0.000 1.374 196 A HN 2.588 nan 8.150 nan 0.000 0.590 197 T N -0.159 114.399 114.554 0.006 0.000 0.542 197 T HA 0.208 4.558 4.350 -0.000 0.000 0.774 197 T C 1.701 176.408 174.700 0.011 0.000 0.992 197 T CA 1.833 63.938 62.100 0.008 0.000 4.076 197 T CB -0.871 68.003 68.868 0.009 0.000 2.303 197 T HN 2.547 nan 8.240 nan 0.000 0.398 198 G N 2.220 111.027 108.800 0.011 0.000 2.353 198 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.258 198 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.258 198 G C 0.438 175.350 174.900 0.020 0.000 1.013 198 G CA 0.729 45.839 45.100 0.016 0.000 0.622 198 G HN 1.587 nan 8.290 nan 0.000 0.535 199 S N 1.776 117.486 115.700 0.016 0.000 2.560 199 S HA 0.380 4.850 4.470 -0.000 0.000 0.284 199 S C 0.046 174.653 174.600 0.011 0.000 1.327 199 S CA -0.162 58.050 58.200 0.020 0.000 1.055 199 S CB 0.947 64.154 63.200 0.013 0.000 0.868 199 S HN 0.373 nan 8.310 nan 0.000 0.506 200 D N 1.982 122.398 120.400 0.025 0.000 2.304 200 D HA 0.405 5.045 4.640 -0.000 0.000 0.250 200 D C -0.201 176.067 176.300 -0.053 0.000 1.107 200 D CA 0.040 54.030 54.000 -0.017 0.000 0.885 200 D CB 0.628 41.462 40.800 0.057 0.000 1.192 200 D HN 0.301 nan 8.370 nan 0.000 0.436 201 L N 1.450 122.607 121.223 -0.111 0.000 2.370 201 L HA 0.529 4.869 4.340 -0.000 0.000 0.266 201 L C -0.414 176.376 176.870 -0.133 0.000 1.002 201 L CA -1.107 53.682 54.840 -0.086 0.000 0.818 201 L CB 1.703 43.736 42.059 -0.043 0.000 1.325 201 L HN 0.102 nan 8.230 nan 0.000 0.418 202 I N 2.489 123.018 120.570 -0.068 0.000 2.503 202 I HA 0.218 4.388 4.170 -0.000 0.000 0.277 202 I C -0.094 176.079 176.117 0.093 0.000 1.078 202 I CA -0.150 61.146 61.300 -0.006 0.000 1.184 202 I CB 1.504 39.494 38.000 -0.017 0.000 1.353 202 I HN 0.246 nan 8.210 nan 0.000 0.490 203 V N 7.462 127.452 119.914 0.127 0.000 2.530 203 V HA 0.589 4.709 4.120 -0.000 0.000 0.282 203 V C -0.103 176.150 176.094 0.266 0.000 1.048 203 V CA 0.128 62.518 62.300 0.150 0.000 0.997 203 V CB 0.770 32.699 31.823 0.177 0.000 0.987 203 V HN 0.812 nan 8.190 nan 0.000 0.477 204 K N 6.577 126.998 120.400 0.034 0.000 2.556 204 K HA 0.657 4.977 4.320 -0.000 0.000 0.274 204 K C -3.191 173.233 176.600 -0.293 0.000 0.966 204 K CA -1.976 54.303 56.287 -0.012 0.000 0.865 204 K CB 2.140 34.752 32.500 0.186 0.000 1.444 204 K HN 0.330 nan 8.250 nan 0.000 0.433 205 P HA -0.057 nan 4.420 nan 0.000 0.264 205 P C -0.234 176.988 177.300 -0.130 0.000 1.193 205 P CA 0.186 63.124 63.100 -0.270 0.000 0.763 205 P CB 0.630 32.233 31.700 -0.162 0.000 0.810 206 A N 4.236 126.981 122.820 -0.124 0.000 2.563 206 A HA 0.050 4.370 4.320 -0.000 0.000 0.256 206 A C 1.707 179.266 177.584 -0.041 0.000 1.056 206 A CA 0.161 52.156 52.037 -0.071 0.000 0.775 206 A CB -0.566 18.394 19.000 -0.067 0.000 0.973 206 A HN 0.540 nan 8.150 nan 0.000 0.516 207 V N 1.201 121.102 119.914 -0.020 0.000 2.594 207 V HA -0.105 4.015 4.120 -0.000 0.000 0.253 207 V C 1.010 177.099 176.094 -0.007 0.000 1.069 207 V CA 1.626 63.923 62.300 -0.005 0.000 1.082 207 V CB -1.018 30.810 31.823 0.008 0.000 0.680 207 V HN 0.704 nan 8.190 nan 0.000 0.469 208 K N 0.258 120.651 120.400 -0.013 0.000 2.127 208 K HA 0.677 4.997 4.320 -0.000 0.000 0.240 208 K C 0.721 177.311 176.600 -0.016 0.000 1.024 208 K CA -0.095 56.185 56.287 -0.011 0.000 0.918 208 K CB 1.091 33.584 32.500 -0.011 0.000 1.108 208 K HN 0.443 nan 8.250 nan 0.000 0.485 209 A N 0.000 122.812 122.820 -0.013 0.000 2.254 209 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 209 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 209 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486