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 2qbi_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 0.000 176.334 176.300 0.056 0.000 1.140 1 M CA 0.000 55.324 55.300 0.039 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 I N 0.352 120.910 120.570 -0.020 0.000 3.276 2 I HA 0.960 5.130 4.170 0.000 0.000 0.306 2 I C 0.508 176.507 176.117 -0.197 0.000 1.060 2 I CA 0.171 61.409 61.300 -0.102 0.000 1.133 2 I CB 0.150 37.978 38.000 -0.287 0.000 1.473 2 I HN 0.798 nan 8.210 nan 0.000 0.649 3 G N 0.987 109.454 108.800 -0.555 0.000 3.042 3 G HA2 0.735 4.695 3.960 0.000 0.000 0.278 3 G HA3 0.735 4.695 3.960 0.000 0.000 0.278 3 G C -1.374 173.133 174.900 -0.655 0.000 1.371 3 G CA -0.757 44.209 45.100 -0.224 0.000 1.009 3 G HN 0.469 nan 8.290 nan 0.000 0.523 4 L N 0.049 121.202 121.223 -0.116 0.000 2.370 4 L HA 0.507 4.847 4.340 0.000 0.000 0.266 4 L C -0.054 176.858 176.870 0.069 0.000 1.002 4 L CA -1.083 53.693 54.840 -0.107 0.000 0.818 4 L CB 1.427 43.381 42.059 -0.175 0.000 1.325 4 L HN 0.222 nan 8.230 nan 0.000 0.418 5 V N 2.063 121.978 119.914 0.002 0.000 2.408 5 V HA 0.624 4.744 4.120 0.000 0.000 0.267 5 V C 0.849 176.831 176.094 -0.186 0.000 1.047 5 V CA -0.093 62.076 62.300 -0.219 0.000 0.937 5 V CB 0.793 32.211 31.823 -0.676 0.000 0.999 5 V HN 0.982 nan 8.190 nan 0.000 0.472 6 G N 4.118 112.832 108.800 -0.143 0.000 2.971 6 G HA2 0.645 4.605 3.960 0.000 0.000 0.235 6 G HA3 0.645 4.605 3.960 0.000 0.000 0.235 6 G C -0.823 174.019 174.900 -0.095 0.000 1.351 6 G CA -0.614 44.436 45.100 -0.083 0.000 1.039 6 G HN 0.550 nan 8.290 nan 0.000 0.563 7 K N 0.289 120.661 120.400 -0.048 0.000 2.615 7 K HA 0.259 4.579 4.320 0.000 0.000 0.249 7 K C -0.810 175.779 176.600 -0.019 0.000 0.977 7 K CA -0.605 55.662 56.287 -0.033 0.000 0.833 7 K CB 1.854 34.346 32.500 -0.013 0.000 1.208 7 K HN 0.477 nan 8.250 nan 0.000 0.443 8 K N 2.223 122.612 120.400 -0.019 0.000 2.355 8 K HA 0.168 4.488 4.320 0.000 0.000 0.270 8 K C -0.135 176.461 176.600 -0.006 0.000 1.003 8 K CA 0.125 56.404 56.287 -0.013 0.000 0.957 8 K CB 0.879 33.370 32.500 -0.015 0.000 0.939 8 K HN 0.314 nan 8.250 nan 0.000 0.482 9 V N 2.586 122.497 119.914 -0.004 0.000 6.000 9 V HA 0.126 4.246 4.120 0.000 0.000 0.968 9 V C -0.103 175.991 176.094 -0.000 0.000 2.681 9 V CA 0.393 62.693 62.300 -0.000 0.000 4.993 9 V CB -0.203 31.622 31.823 0.003 0.000 0.252 9 V HN 0.958 nan 8.190 nan 0.000 0.680 10 G N -0.357 108.441 108.800 -0.003 0.000 3.441 10 G HA2 0.603 4.563 3.960 0.000 0.000 0.195 10 G HA3 0.603 4.563 3.960 0.000 0.000 0.195 10 G C 0.319 175.216 174.900 -0.005 0.000 1.633 10 G CA -0.150 44.948 45.100 -0.003 0.000 0.895 10 G HN 0.551 nan 8.290 nan 0.000 0.654 11 M N 0.806 120.400 119.600 -0.010 0.000 3.976 11 M HA -0.102 4.378 4.480 0.000 0.000 0.158 11 M C -0.798 175.496 176.300 -0.010 0.000 1.519 11 M CA 0.341 55.633 55.300 -0.014 0.000 1.075 11 M CB -2.396 30.197 32.600 -0.012 0.000 1.340 11 M HN 0.621 nan 8.290 nan 0.000 0.271 12 T N 2.080 116.626 114.554 -0.014 0.000 2.762 12 T HA 0.748 5.098 4.350 0.000 0.000 0.301 12 T C -0.210 174.472 174.700 -0.030 0.000 1.299 12 T CA -1.236 60.860 62.100 -0.007 0.000 1.005 12 T CB 2.475 71.350 68.868 0.013 0.000 1.377 12 T HN 0.645 nan 8.240 nan 0.000 0.504 13 R N 0.644 121.125 120.500 -0.031 0.000 2.643 13 R HA 0.830 5.170 4.340 0.000 0.000 0.272 13 R C -0.947 175.320 176.300 -0.055 0.000 0.995 13 R CA -0.916 55.110 56.100 -0.124 0.000 1.032 13 R CB 1.212 31.352 30.300 -0.267 0.000 1.126 13 R HN 0.698 nan 8.270 nan 0.000 0.505 14 I N 2.395 122.886 120.570 -0.131 0.000 2.649 14 I HA 0.257 4.427 4.170 0.000 0.000 0.275 14 I C -1.270 174.850 176.117 0.006 0.000 1.180 14 I CA -1.001 60.315 61.300 0.027 0.000 1.049 14 I CB 0.514 38.525 38.000 0.018 0.000 1.234 14 I HN 0.514 nan 8.210 nan 0.000 0.506 15 F N 3.959 123.908 119.950 -0.003 0.000 2.595 15 F HA 0.197 4.724 4.527 -0.000 0.000 0.359 15 F C 1.306 177.105 175.800 -0.003 0.000 1.147 15 F CA 0.374 58.373 58.000 -0.003 0.000 1.341 15 F CB 0.218 39.217 39.000 -0.002 0.000 1.104 15 F HN 0.286 nan 8.300 nan 0.000 0.603 16 T N 0.985 115.634 114.554 0.159 0.000 2.936 16 T HA 0.267 4.617 4.350 0.000 0.000 0.282 16 T C 0.828 175.582 174.700 0.089 0.000 1.003 16 T CA -0.669 61.485 62.100 0.091 0.000 1.005 16 T CB 1.327 70.222 68.868 0.045 0.000 1.097 16 T HN 0.547 nan 8.240 nan 0.000 0.532 17 E N 0.316 120.549 120.200 0.055 0.000 2.516 17 E HA -0.054 4.296 4.350 0.000 0.000 0.199 17 E C 0.640 177.262 176.600 0.036 0.000 1.069 17 E CA 0.712 57.137 56.400 0.041 0.000 0.876 17 E CB -0.399 29.318 29.700 0.027 0.000 0.843 17 E HN 0.719 nan 8.360 nan 0.000 0.530 18 D N -0.616 119.809 120.400 0.040 0.000 2.379 18 D HA 0.189 4.829 4.640 0.000 0.000 0.218 18 D C 1.347 177.672 176.300 0.042 0.000 1.006 18 D CA 0.487 54.506 54.000 0.033 0.000 0.893 18 D CB 0.095 40.909 40.800 0.024 0.000 1.019 18 D HN 0.216 nan 8.370 nan 0.000 0.503 19 G N -0.449 108.390 108.800 0.065 0.000 2.161 19 G HA2 -0.040 3.920 3.960 0.000 0.000 0.140 19 G HA3 -0.040 3.920 3.960 0.000 0.000 0.140 19 G C -0.421 174.529 174.900 0.082 0.000 1.040 19 G CA -0.109 45.042 45.100 0.087 0.000 0.735 19 G HN 0.290 nan 8.290 nan 0.000 0.496 20 V N 0.783 120.731 119.914 0.057 0.000 2.483 20 V HA 0.787 4.907 4.120 0.000 0.000 0.295 20 V C 0.533 176.582 176.094 -0.075 0.000 1.035 20 V CA -0.325 61.974 62.300 -0.002 0.000 0.896 20 V CB 1.806 33.620 31.823 -0.015 0.000 0.986 20 V HN 0.367 nan 8.190 nan 0.000 0.447 21 S N 4.735 120.320 115.700 -0.193 0.000 2.442 21 S HA 0.675 5.145 4.470 0.000 0.000 0.297 21 S C -0.617 173.814 174.600 -0.281 0.000 1.131 21 S CA -0.503 57.424 58.200 -0.454 0.000 1.092 21 S CB 0.199 63.025 63.200 -0.623 0.000 0.998 21 S HN 0.524 nan 8.310 nan 0.000 0.478 22 I N 7.049 127.465 120.570 -0.256 0.000 2.355 22 I HA 0.356 4.526 4.170 0.000 0.000 0.288 22 I C -2.230 173.804 176.117 -0.138 0.000 0.999 22 I CA -2.437 58.773 61.300 -0.151 0.000 1.163 22 I CB 1.917 39.860 38.000 -0.095 0.000 1.316 22 I HN 0.425 nan 8.210 nan 0.000 0.454 23 P HA 0.243 nan 4.420 nan 0.000 0.273 23 P C -1.006 176.256 177.300 -0.063 0.000 1.250 23 P CA -0.276 62.772 63.100 -0.086 0.000 0.793 23 P CB 0.964 32.621 31.700 -0.071 0.000 1.011 24 V N -0.145 119.740 119.914 -0.048 0.000 2.915 24 V HA 0.195 4.315 4.120 0.000 0.000 0.273 24 V C -1.384 174.693 176.094 -0.028 0.000 1.538 24 V CA -0.312 61.965 62.300 -0.038 0.000 0.946 24 V CB 1.736 33.539 31.823 -0.034 0.000 1.183 24 V HN 0.435 nan 8.190 nan 0.000 0.446 25 T N 6.322 120.860 114.554 -0.028 0.000 2.728 25 T HA 0.424 4.774 4.350 0.000 0.000 0.296 25 T C -0.064 174.626 174.700 -0.018 0.000 0.940 25 T CA -0.133 61.954 62.100 -0.022 0.000 1.013 25 T CB 0.962 69.815 68.868 -0.025 0.000 0.912 25 T HN 0.755 nan 8.240 nan 0.000 0.484 26 V N 6.657 126.564 119.914 -0.011 0.000 2.352 26 V HA 0.235 4.355 4.120 0.000 0.000 0.253 26 V C 0.585 176.677 176.094 -0.004 0.000 1.083 26 V CA -0.411 61.886 62.300 -0.005 0.000 0.993 26 V CB -0.972 30.851 31.823 0.001 0.000 1.111 26 V HN 0.753 nan 8.190 nan 0.000 0.490 27 I N 3.328 123.896 120.570 -0.003 0.000 2.713 27 I HA 0.461 4.631 4.170 0.000 0.000 0.300 27 I C 0.379 176.500 176.117 0.006 0.000 1.009 27 I CA -0.365 60.934 61.300 -0.003 0.000 1.305 27 I CB 1.211 39.210 38.000 -0.003 0.000 1.430 27 I HN 0.561 nan 8.210 nan 0.000 0.546 28 E N 3.391 123.592 120.200 0.002 0.000 2.216 28 E HA 0.429 4.779 4.350 0.000 0.000 0.260 28 E C -1.763 174.838 176.600 0.001 0.000 0.880 28 E CA -0.535 55.868 56.400 0.005 0.000 0.765 28 E CB 1.794 31.497 29.700 0.004 0.000 1.174 28 E HN 0.356 nan 8.360 nan 0.000 0.417 29 V N 5.378 125.296 119.914 0.007 0.000 2.294 29 V HA 0.166 4.286 4.120 0.000 0.000 0.272 29 V C -0.018 176.071 176.094 -0.009 0.000 1.027 29 V CA -0.446 61.851 62.300 -0.004 0.000 0.823 29 V CB 1.133 32.956 31.823 -0.000 0.000 1.030 29 V HN 0.760 nan 8.190 nan 0.000 0.457 30 E N 4.310 124.508 120.200 -0.004 0.000 2.320 30 E HA 0.537 4.887 4.350 0.000 0.000 0.234 30 E C 0.668 177.268 176.600 -0.000 0.000 1.290 30 E CA 0.242 56.643 56.400 0.001 0.000 1.545 30 E CB 0.348 30.056 29.700 0.012 0.000 1.379 30 E HN 0.911 nan 8.360 nan 0.000 0.437 31 A N 1.800 124.608 122.820 -0.019 0.000 2.202 31 A HA -0.195 4.125 4.320 0.000 0.000 0.597 31 A C -0.653 176.932 177.584 0.002 0.000 0.318 31 A CA -0.188 51.832 52.037 -0.028 0.000 0.265 31 A CB -0.934 18.055 19.000 -0.020 0.000 3.467 31 A HN 0.463 nan 8.150 nan 0.000 0.477 32 N N 1.711 120.406 118.700 -0.010 0.000 2.719 32 N HA 0.396 5.136 4.740 0.000 0.000 0.243 32 N C 0.341 175.885 175.510 0.056 0.000 1.104 32 N CA -0.002 53.079 53.050 0.052 0.000 0.981 32 N CB 0.698 39.215 38.487 0.051 0.000 1.290 32 N HN 0.704 nan 8.380 nan 0.000 0.513 33 R N 0.096 120.641 120.500 0.074 0.000 2.474 33 R HA 0.102 4.442 4.340 0.000 0.000 0.339 33 R C 0.035 176.399 176.300 0.106 0.000 1.033 33 R CA -0.543 55.601 56.100 0.073 0.000 0.997 33 R CB -0.096 30.245 30.300 0.068 0.000 0.963 33 R HN 0.151 nan 8.270 nan 0.000 0.438 34 V N 4.801 124.767 119.914 0.087 0.000 2.621 34 V HA -0.145 3.975 4.120 0.000 0.000 0.300 34 V C 0.938 177.107 176.094 0.124 0.000 1.031 34 V CA 1.392 63.754 62.300 0.104 0.000 1.210 34 V CB 0.327 32.194 31.823 0.073 0.000 0.864 34 V HN 1.028 nan 8.190 nan 0.000 0.477 35 T N 4.133 118.770 114.554 0.138 0.000 3.043 35 T HA 0.127 4.477 4.350 0.000 0.000 0.263 35 T C 0.443 175.237 174.700 0.157 0.000 1.094 35 T CA 0.848 63.037 62.100 0.148 0.000 1.127 35 T CB -0.211 68.704 68.868 0.079 0.000 0.905 35 T HN 1.186 nan 8.240 nan 0.000 0.490 36 Q N -0.303 119.577 119.800 0.133 0.000 2.593 36 Q HA 0.464 4.804 4.340 0.000 0.000 0.242 36 Q C -2.021 174.025 176.000 0.076 0.000 0.944 36 Q CA -0.736 55.136 55.803 0.115 0.000 1.041 36 Q CB 0.643 29.473 28.738 0.154 0.000 1.588 36 Q HN -0.002 nan 8.270 nan 0.000 0.464 37 V N 3.370 123.313 119.914 0.048 0.000 2.686 37 V HA 0.316 4.436 4.120 0.000 0.000 0.295 37 V C -0.119 175.956 176.094 -0.032 0.000 1.055 37 V CA -0.169 62.140 62.300 0.015 0.000 1.050 37 V CB 1.267 33.100 31.823 0.017 0.000 0.984 37 V HN 0.683 nan 8.190 nan 0.000 0.482 38 K N 3.315 123.658 120.400 -0.096 0.000 2.334 38 K HA 0.318 4.638 4.320 0.000 0.000 0.265 38 K C -0.667 175.773 176.600 -0.268 0.000 1.039 38 K CA -0.635 55.522 56.287 -0.217 0.000 0.920 38 K CB 1.262 33.532 32.500 -0.384 0.000 1.160 38 K HN 0.727 nan 8.250 nan 0.000 0.451 39 D N 2.313 122.610 120.400 -0.172 0.000 2.423 39 D HA -0.029 4.611 4.640 0.000 0.000 0.238 39 D C 0.964 177.167 176.300 -0.161 0.000 1.142 39 D CA -0.369 53.554 54.000 -0.128 0.000 0.884 39 D CB 0.885 41.644 40.800 -0.069 0.000 1.199 39 D HN 0.311 nan 8.370 nan 0.000 0.438 40 L N 1.607 122.771 121.223 -0.098 0.000 2.554 40 L HA 0.324 4.664 4.340 0.000 0.000 0.226 40 L C 1.541 178.406 176.870 -0.008 0.000 1.137 40 L CA 0.980 55.791 54.840 -0.049 0.000 0.863 40 L CB -1.032 41.021 42.059 -0.009 0.000 0.985 40 L HN 0.367 nan 8.230 nan 0.000 0.451 41 A N -0.528 122.281 122.820 -0.018 0.000 2.324 41 A HA 0.205 4.525 4.320 0.000 0.000 0.220 41 A C 1.758 179.340 177.584 -0.004 0.000 1.209 41 A CA 0.355 52.391 52.037 -0.001 0.000 0.918 41 A CB -0.293 18.706 19.000 -0.002 0.000 0.959 41 A HN 0.410 nan 8.150 nan 0.000 0.507 42 N N -0.540 118.147 118.700 -0.021 0.000 2.184 42 N HA 0.124 4.864 4.740 0.000 0.000 0.206 42 N C -0.013 175.489 175.510 -0.013 0.000 1.151 42 N CA 1.043 54.082 53.050 -0.019 0.000 0.878 42 N CB 0.464 38.933 38.487 -0.031 0.000 1.014 42 N HN 0.367 nan 8.380 nan 0.000 0.512 43 D N -2.399 117.993 120.400 -0.014 0.000 2.135 43 D HA 0.287 4.927 4.640 0.000 0.000 0.318 43 D C 0.602 177.024 176.300 0.202 0.000 1.109 43 D CA 0.626 54.657 54.000 0.051 0.000 0.952 43 D CB 0.420 41.123 40.800 -0.161 0.000 1.816 43 D HN 0.047 nan 8.370 nan 0.000 0.528 44 G N 0.244 109.128 108.800 0.140 0.000 2.141 44 G HA2 -0.038 3.922 3.960 0.000 0.000 0.164 44 G HA3 -0.038 3.922 3.960 0.000 0.000 0.164 44 G C -0.441 174.676 174.900 0.361 0.000 1.009 44 G CA -0.023 45.207 45.100 0.217 0.000 0.677 44 G HN 0.505 nan 8.290 nan 0.000 0.508 45 Y N -2.957 117.353 120.300 0.017 0.000 2.717 45 Y HA 0.718 5.268 4.550 -0.000 0.000 0.345 45 Y C -0.795 175.121 175.900 0.027 0.000 1.187 45 Y CA -2.245 55.868 58.100 0.021 0.000 1.128 45 Y CB 0.417 38.889 38.460 0.021 0.000 1.360 45 Y HN 0.045 nan 8.280 nan 0.000 0.467 46 R N 2.193 122.726 120.500 0.055 0.000 2.220 46 R HA 0.829 5.169 4.340 0.000 0.000 0.340 46 R C -0.522 175.802 176.300 0.039 0.000 1.076 46 R CA 0.149 56.241 56.100 -0.013 0.000 0.920 46 R CB 0.585 30.906 30.300 0.036 0.000 1.062 46 R HN 0.981 nan 8.270 nan 0.000 0.469 47 A N 3.279 126.059 122.820 -0.066 0.000 2.533 47 A HA 0.799 5.119 4.320 0.000 0.000 0.293 47 A C -1.241 176.371 177.584 0.047 0.000 1.228 47 A CA -0.737 51.339 52.037 0.064 0.000 0.689 47 A CB 1.908 21.018 19.000 0.185 0.000 1.303 47 A HN 0.639 nan 8.150 nan 0.000 0.444 48 I N -0.243 120.408 120.570 0.135 0.000 2.715 48 I HA 0.352 4.522 4.170 0.000 0.000 0.288 48 I C -1.246 174.995 176.117 0.206 0.000 1.371 48 I CA -0.142 61.238 61.300 0.134 0.000 1.056 48 I CB 1.740 39.807 38.000 0.112 0.000 1.339 48 I HN 0.866 nan 8.210 nan 0.000 0.425 49 Q N 6.522 126.419 119.800 0.161 0.000 2.230 49 Q HA 0.718 5.058 4.340 0.000 0.000 0.253 49 Q C -1.329 174.784 176.000 0.189 0.000 0.919 49 Q CA -0.596 55.310 55.803 0.171 0.000 0.908 49 Q CB 2.080 30.879 28.738 0.102 0.000 1.245 49 Q HN 0.642 nan 8.270 nan 0.000 0.437 50 V N -0.060 120.010 119.914 0.259 0.000 3.105 50 V HA 0.851 4.971 4.120 0.000 0.000 0.311 50 V C -0.967 175.325 176.094 0.329 0.000 1.287 50 V CA -0.479 61.984 62.300 0.271 0.000 1.066 50 V CB 2.178 34.178 31.823 0.294 0.000 1.105 50 V HN 0.835 nan 8.190 nan 0.000 0.462 51 T N -0.175 114.581 114.554 0.336 0.000 2.885 51 T HA 0.632 4.982 4.350 0.000 0.000 0.322 51 T C -0.105 174.786 174.700 0.319 0.000 1.387 51 T CA 0.319 62.659 62.100 0.400 0.000 1.041 51 T CB 1.914 70.968 68.868 0.310 0.000 1.287 51 T HN 0.922 nan 8.240 nan 0.000 0.491 52 T N 0.060 114.822 114.554 0.347 0.000 3.048 52 T HA 0.302 4.652 4.350 0.000 0.000 0.254 52 T C 1.398 176.181 174.700 0.139 0.000 0.942 52 T CA 0.472 62.682 62.100 0.184 0.000 0.931 52 T CB 0.138 69.078 68.868 0.120 0.000 1.220 52 T HN 0.724 nan 8.240 nan 0.000 0.503 53 G N 1.290 110.205 108.800 0.192 0.000 2.522 53 G HA2 0.493 4.453 3.960 0.000 0.000 0.223 53 G HA3 0.493 4.453 3.960 0.000 0.000 0.223 53 G C -0.190 174.744 174.900 0.057 0.000 1.565 53 G CA 0.298 45.472 45.100 0.124 0.000 1.053 53 G HN 0.726 nan 8.290 nan 0.000 0.547 54 A N -1.341 121.499 122.820 0.035 0.000 2.601 54 A HA 0.448 4.768 4.320 0.000 0.000 0.292 54 A C -0.001 177.573 177.584 -0.016 0.000 1.284 54 A CA -0.562 51.459 52.037 -0.027 0.000 0.893 54 A CB 0.243 19.224 19.000 -0.031 0.000 1.440 54 A HN 0.342 nan 8.150 nan 0.000 0.510 55 K N 1.214 121.609 120.400 -0.009 0.000 2.580 55 K HA -0.060 4.260 4.320 0.000 0.000 0.278 55 K C 1.176 177.774 176.600 -0.005 0.000 0.960 55 K CA 0.853 57.149 56.287 0.015 0.000 0.988 55 K CB 0.554 33.082 32.500 0.046 0.000 0.887 55 K HN 0.812 nan 8.250 nan 0.000 0.509 56 K N 1.243 121.648 120.400 0.009 0.000 2.643 56 K HA 0.004 4.324 4.320 0.000 0.000 0.193 56 K C 0.640 177.239 176.600 -0.000 0.000 1.027 56 K CA 0.969 57.258 56.287 0.003 0.000 1.033 56 K CB -0.201 32.305 32.500 0.010 0.000 0.827 56 K HN 0.576 nan 8.250 nan 0.000 0.500 57 A N 0.748 123.566 122.820 -0.002 0.000 2.790 57 A HA -0.281 4.039 4.320 0.000 0.000 0.277 57 A C 1.129 178.722 177.584 0.015 0.000 1.435 57 A CA 1.471 53.509 52.037 0.001 0.000 0.877 57 A CB -2.185 16.805 19.000 -0.016 0.000 1.007 57 A HN 0.767 nan 8.150 nan 0.000 0.613 58 N N -1.610 117.101 118.700 0.019 0.000 2.474 58 N HA 0.066 4.806 4.740 0.000 0.000 0.224 58 N C 1.205 176.729 175.510 0.024 0.000 1.092 58 N CA 0.101 53.163 53.050 0.019 0.000 0.844 58 N CB 0.309 38.805 38.487 0.014 0.000 1.381 58 N HN 0.529 nan 8.380 nan 0.000 0.458 59 R N 1.611 122.128 120.500 0.028 0.000 2.356 59 R HA 0.151 4.491 4.340 0.000 0.000 0.234 59 R C -0.023 176.301 176.300 0.040 0.000 0.929 59 R CA 0.012 56.129 56.100 0.029 0.000 1.084 59 R CB 0.266 30.582 30.300 0.027 0.000 1.105 59 R HN 0.064 nan 8.270 nan 0.000 0.515 60 V N 0.251 120.197 119.914 0.054 0.000 2.353 60 V HA 0.188 4.308 4.120 0.000 0.000 0.264 60 V C 0.825 176.956 176.094 0.062 0.000 1.049 60 V CA -1.049 61.300 62.300 0.082 0.000 0.896 60 V CB 0.513 32.418 31.823 0.136 0.000 1.025 60 V HN 0.151 nan 8.190 nan 0.000 0.475 61 T N 1.975 116.553 114.554 0.040 0.000 2.906 61 T HA 0.137 4.487 4.350 0.000 0.000 0.320 61 T C 1.020 175.742 174.700 0.037 0.000 1.088 61 T CA 0.214 62.330 62.100 0.026 0.000 1.120 61 T CB 0.660 69.532 68.868 0.007 0.000 1.000 61 T HN 0.694 nan 8.240 nan 0.000 0.550 62 K N 2.535 122.953 120.400 0.030 0.000 2.044 62 K HA -0.023 4.297 4.320 0.000 0.000 0.210 62 K C -0.697 175.924 176.600 0.035 0.000 1.049 62 K CA 1.756 58.064 56.287 0.035 0.000 0.927 62 K CB -1.399 31.116 32.500 0.024 0.000 0.713 62 K HN 0.527 nan 8.250 nan 0.000 0.443 63 P HA -0.160 nan 4.420 nan 0.000 0.215 63 P C 0.761 178.067 177.300 0.009 0.000 1.153 63 P CA 1.226 64.332 63.100 0.009 0.000 0.853 63 P CB 0.109 31.807 31.700 -0.004 0.000 0.788 64 E N -0.641 119.551 120.200 -0.014 0.000 2.070 64 E HA -0.228 4.122 4.350 0.000 0.000 0.197 64 E C 2.008 178.584 176.600 -0.041 0.000 1.004 64 E CA 1.454 57.797 56.400 -0.095 0.000 0.805 64 E CB -0.485 29.190 29.700 -0.043 0.000 0.744 64 E HN 0.143 nan 8.360 nan 0.000 0.451 65 A N 0.738 123.637 122.820 0.132 0.000 1.854 65 A HA -0.062 4.258 4.320 0.000 0.000 0.214 65 A C 2.459 180.154 177.584 0.184 0.000 1.192 65 A CA 1.545 53.734 52.037 0.253 0.000 0.611 65 A CB -1.140 17.961 19.000 0.168 0.000 0.832 65 A HN 0.385 nan 8.150 nan 0.000 0.442 66 G N -1.283 107.577 108.800 0.101 0.000 2.475 66 G HA2 -0.358 3.602 3.960 0.000 0.000 0.220 66 G HA3 -0.358 3.602 3.960 0.000 0.000 0.220 66 G C 1.620 176.569 174.900 0.081 0.000 1.125 66 G CA 1.484 46.627 45.100 0.072 0.000 0.755 66 G HN 0.660 nan 8.290 nan 0.000 0.565 67 H N 0.002 119.036 119.070 -0.059 0.000 2.333 67 H HA 0.086 4.642 4.556 0.000 0.000 0.302 67 H C 2.304 177.594 175.328 -0.064 0.000 1.075 67 H CA 0.880 56.856 56.048 -0.120 0.000 1.348 67 H CB -0.468 29.136 29.762 -0.263 0.000 1.393 67 H HN 0.405 nan 8.280 nan 0.000 0.509 68 F N 0.772 120.829 119.950 0.178 0.000 2.046 68 F HA -0.215 4.312 4.527 -0.000 0.000 0.297 68 F C 2.984 178.834 175.800 0.084 0.000 1.123 68 F CA 1.072 59.125 58.000 0.088 0.000 1.199 68 F CB -0.429 38.587 39.000 0.027 0.000 0.972 68 F HN 0.264 nan 8.300 nan 0.000 0.474 69 A N -0.139 122.848 122.820 0.277 0.000 1.986 69 A HA -0.262 4.058 4.320 0.000 0.000 0.220 69 A C 2.222 179.876 177.584 0.116 0.000 1.171 69 A CA 1.693 53.823 52.037 0.154 0.000 0.640 69 A CB -0.737 18.329 19.000 0.110 0.000 0.811 69 A HN 0.239 nan 8.150 nan 0.000 0.451 70 K N -0.009 120.459 120.400 0.112 0.000 2.113 70 K HA -0.127 4.193 4.320 0.000 0.000 0.208 70 K C 1.071 177.715 176.600 0.074 0.000 1.047 70 K CA 1.575 57.897 56.287 0.058 0.000 0.928 70 K CB -0.401 32.098 32.500 -0.001 0.000 0.716 70 K HN 0.524 nan 8.250 nan 0.000 0.446 71 A N -0.946 121.950 122.820 0.127 0.000 3.837 71 A HA 0.561 4.881 4.320 0.000 0.000 0.167 71 A C 0.305 177.962 177.584 0.122 0.000 0.997 71 A CA 0.028 52.135 52.037 0.118 0.000 0.865 71 A CB -0.116 18.969 19.000 0.142 0.000 1.484 71 A HN 0.174 nan 8.150 nan 0.000 0.688 72 G N 0.484 109.355 108.800 0.118 0.000 3.003 72 G HA2 0.415 4.375 3.960 0.000 0.000 0.266 72 G HA3 0.415 4.375 3.960 0.000 0.000 0.266 72 G C 0.292 175.255 174.900 0.105 0.000 0.755 72 G CA 0.447 45.604 45.100 0.094 0.000 2.061 72 G HN 1.159 nan 8.290 nan 0.000 0.599 73 V N 0.752 120.738 119.914 0.119 0.000 2.843 73 V HA 0.178 4.298 4.120 0.000 0.000 0.305 73 V C 0.665 176.712 176.094 -0.078 0.000 1.120 73 V CA 1.170 63.524 62.300 0.091 0.000 1.254 73 V CB 1.122 33.011 31.823 0.110 0.000 0.901 73 V HN 0.808 nan 8.190 nan 0.000 0.503 74 E N 4.147 124.156 120.200 -0.317 0.000 2.925 74 E HA 0.433 4.783 4.350 0.000 0.000 0.109 74 E C -0.015 176.261 176.600 -0.539 0.000 0.832 74 E CA 0.498 56.714 56.400 -0.306 0.000 1.502 74 E CB 0.161 29.773 29.700 -0.147 0.000 0.930 74 E HN 1.803 nan 8.360 nan 0.000 0.374 75 A N -0.510 121.623 122.820 -1.145 0.000 6.082 75 A HA 0.168 4.488 4.320 0.000 0.000 0.269 75 A C 0.833 177.941 177.584 -0.792 0.000 2.078 75 A CA 0.896 52.194 52.037 -1.232 0.000 0.711 75 A CB -1.640 17.097 19.000 -0.438 0.000 1.114 75 A HN 1.390 nan 8.150 nan 0.000 0.371 76 G N -3.508 105.171 108.800 -0.201 0.000 2.339 76 G HA2 0.468 4.428 3.960 0.000 0.000 0.381 76 G HA3 0.468 4.428 3.960 0.000 0.000 0.381 76 G C -0.012 174.982 174.900 0.156 0.000 1.400 76 G CA 0.636 45.773 45.100 0.061 0.000 1.002 76 G HN 1.256 nan 8.290 nan 0.000 0.633 77 R N 0.039 120.651 120.500 0.187 0.000 2.109 77 R HA 0.252 4.592 4.340 0.000 0.000 0.227 77 R C 1.704 178.011 176.300 0.013 0.000 1.132 77 R CA 2.009 58.214 56.100 0.175 0.000 0.907 77 R CB -0.430 30.093 30.300 0.372 0.000 0.825 77 R HN 1.044 nan 8.270 nan 0.000 0.432 78 G N -0.864 107.763 108.800 -0.289 0.000 3.021 78 G HA2 0.516 4.476 3.960 0.000 0.000 0.290 78 G HA3 0.516 4.476 3.960 0.000 0.000 0.290 78 G C -1.622 172.632 174.900 -1.077 0.000 1.291 78 G CA -0.700 43.977 45.100 -0.704 0.000 0.834 78 G HN -0.067 nan 8.290 nan 0.000 0.564 79 L N 0.149 120.698 121.223 -1.123 0.000 2.346 79 L HA 0.620 4.960 4.340 0.000 0.000 0.276 79 L C -1.233 175.099 176.870 -0.896 0.000 1.006 79 L CA -0.785 53.583 54.840 -0.788 0.000 0.817 79 L CB 1.368 43.133 42.059 -0.491 0.000 1.272 79 L HN 0.532 nan 8.230 nan 0.000 0.421 80 W N 1.864 123.169 121.300 0.008 0.000 2.756 80 W HA 0.394 5.054 4.660 0.000 0.000 0.333 80 W C 0.156 176.665 176.519 -0.016 0.000 1.025 80 W CA -0.578 56.750 57.345 -0.029 0.000 1.246 80 W CB 2.142 31.595 29.460 -0.012 0.000 1.358 80 W HN 0.590 nan 8.180 nan 0.000 0.444 81 E N 1.103 121.358 120.200 0.091 0.000 2.371 81 E HA 0.423 4.773 4.350 0.000 0.000 0.257 81 E C -1.410 175.159 176.600 -0.052 0.000 1.134 81 E CA 0.117 56.571 56.400 0.091 0.000 0.919 81 E CB 0.755 30.508 29.700 0.088 0.000 1.025 81 E HN 0.180 nan 8.360 nan 0.000 0.438 82 F N 2.129 122.163 119.950 0.140 0.000 3.228 82 F HA 0.253 4.780 4.527 -0.000 0.000 0.390 82 F C -0.653 175.209 175.800 0.103 0.000 1.235 82 F CA -0.789 57.277 58.000 0.111 0.000 1.236 82 F CB 0.755 39.807 39.000 0.088 0.000 1.855 82 F HN 0.261 nan 8.300 nan 0.000 0.647 83 R N 3.105 123.755 120.500 0.249 0.000 2.537 83 R HA 0.397 4.737 4.340 0.000 0.000 0.281 83 R C -0.486 175.929 176.300 0.192 0.000 0.988 83 R CA 0.203 56.432 56.100 0.215 0.000 1.077 83 R CB 0.049 30.446 30.300 0.161 0.000 0.932 83 R HN 0.563 nan 8.270 nan 0.000 0.409 84 L N -0.973 120.337 121.223 0.145 0.000 2.485 84 L HA 0.985 5.325 4.340 0.000 0.000 0.245 84 L C -0.803 176.110 176.870 0.072 0.000 1.137 84 L CA -1.448 53.450 54.840 0.098 0.000 0.954 84 L CB 0.810 42.912 42.059 0.071 0.000 1.560 84 L HN 0.640 nan 8.230 nan 0.000 0.403 85 A N -1.273 121.575 122.820 0.046 0.000 2.590 85 A HA 0.686 5.006 4.320 0.000 0.000 0.294 85 A C -0.364 177.233 177.584 0.021 0.000 1.046 85 A CA 0.035 52.093 52.037 0.036 0.000 0.684 85 A CB 0.851 19.877 19.000 0.043 0.000 1.279 85 A HN 0.868 nan 8.150 nan 0.000 0.415 86 E N -1.829 118.381 120.200 0.017 0.000 3.680 86 E HA -0.220 4.130 4.350 0.000 0.000 0.309 86 E C 0.550 177.152 176.600 0.002 0.000 0.793 86 E CA 2.179 58.586 56.400 0.011 0.000 1.083 86 E CB -1.939 27.768 29.700 0.012 0.000 1.548 86 E HN 1.805 nan 8.360 nan 0.000 0.456 87 G N -0.488 108.310 108.800 -0.003 0.000 2.685 87 G HA2 0.688 4.648 3.960 0.000 0.000 0.298 87 G HA3 0.688 4.648 3.960 0.000 0.000 0.298 87 G C -0.945 173.937 174.900 -0.030 0.000 1.277 87 G CA -0.526 44.561 45.100 -0.022 0.000 0.986 87 G HN -0.037 nan 8.290 nan 0.000 0.487 88 E N -0.924 119.239 120.200 -0.061 0.000 2.390 88 E HA 0.486 4.836 4.350 0.000 0.000 0.277 88 E C -1.539 174.961 176.600 -0.167 0.000 0.939 88 E CA -0.602 55.756 56.400 -0.070 0.000 0.769 88 E CB 2.968 32.654 29.700 -0.023 0.000 1.251 88 E HN 0.362 nan 8.360 nan 0.000 0.450 89 E N 1.096 121.207 120.200 -0.148 0.000 2.246 89 E HA 0.324 4.674 4.350 0.000 0.000 0.266 89 E C -1.366 175.174 176.600 -0.100 0.000 0.880 89 E CA -0.680 55.572 56.400 -0.247 0.000 0.762 89 E CB 0.772 30.385 29.700 -0.145 0.000 1.180 89 E HN 0.229 nan 8.360 nan 0.000 0.416 90 F N 2.753 122.701 119.950 -0.003 0.000 2.569 90 F HA -0.056 4.471 4.527 0.000 0.000 0.395 90 F C 2.077 177.882 175.800 0.009 0.000 1.028 90 F CA 0.413 58.413 58.000 0.001 0.000 1.158 90 F CB -0.578 38.421 39.000 -0.000 0.000 1.023 90 F HN 0.572 nan 8.300 nan 0.000 0.547 91 T N 2.988 117.655 114.554 0.189 0.000 2.238 91 T HA -0.281 4.069 4.350 0.000 0.000 0.209 91 T C 1.151 175.921 174.700 0.116 0.000 1.608 91 T CA 1.762 63.930 62.100 0.114 0.000 1.140 91 T CB -0.407 68.511 68.868 0.083 0.000 0.854 91 T HN 0.437 nan 8.240 nan 0.000 0.402 92 V N 1.903 121.882 119.914 0.107 0.000 3.098 92 V HA 0.334 4.454 4.120 0.000 0.000 0.298 92 V C 1.268 177.430 176.094 0.113 0.000 1.200 92 V CA 0.165 62.525 62.300 0.099 0.000 1.321 92 V CB -0.233 31.635 31.823 0.075 0.000 0.947 92 V HN 0.912 nan 8.190 nan 0.000 0.513 93 G N 4.600 113.461 108.800 0.102 0.000 2.249 93 G HA2 -0.150 3.810 3.960 0.000 0.000 0.281 93 G HA3 -0.150 3.810 3.960 0.000 0.000 0.281 93 G C 0.508 175.467 174.900 0.098 0.000 0.862 93 G CA 0.819 45.975 45.100 0.094 0.000 1.237 93 G HN 1.082 nan 8.290 nan 0.000 0.340 94 Q N 1.975 121.838 119.800 0.104 0.000 2.451 94 Q HA 0.047 4.387 4.340 0.000 0.000 0.206 94 Q C 1.086 177.127 176.000 0.068 0.000 0.947 94 Q CA 0.543 56.426 55.803 0.134 0.000 0.937 94 Q CB 0.010 28.799 28.738 0.086 0.000 1.025 94 Q HN 0.695 nan 8.270 nan 0.000 0.511 95 S N 0.022 115.746 115.700 0.039 0.000 3.488 95 S HA -0.156 4.314 4.470 0.000 0.000 0.492 95 S C -0.637 173.948 174.600 -0.025 0.000 0.779 95 S CA 0.000 58.208 58.200 0.013 0.000 1.378 95 S CB -1.109 62.104 63.200 0.022 0.000 0.924 95 S HN 0.384 nan 8.310 nan 0.000 0.719 96 I N 3.818 124.354 120.570 -0.057 0.000 2.336 96 I HA 0.588 4.758 4.170 0.000 0.000 0.292 96 I C 0.574 176.616 176.117 -0.125 0.000 0.991 96 I CA 0.149 61.380 61.300 -0.116 0.000 1.227 96 I CB 1.803 39.700 38.000 -0.172 0.000 1.366 96 I HN 0.410 nan 8.210 nan 0.000 0.466 97 S N 3.367 118.988 115.700 -0.132 0.000 2.753 97 S HA 0.485 4.955 4.470 0.000 0.000 0.302 97 S C 1.298 175.786 174.600 -0.186 0.000 1.104 97 S CA -0.631 57.495 58.200 -0.123 0.000 0.968 97 S CB 1.226 64.383 63.200 -0.072 0.000 1.278 97 S HN 0.373 nan 8.310 nan 0.000 0.549 98 V N 1.986 121.825 119.914 -0.125 0.000 2.688 98 V HA -0.157 3.963 4.120 0.000 0.000 0.256 98 V C 2.045 178.065 176.094 -0.124 0.000 1.084 98 V CA 2.344 64.579 62.300 -0.109 0.000 1.103 98 V CB -1.637 30.185 31.823 -0.002 0.000 0.688 98 V HN 0.870 nan 8.190 nan 0.000 0.480 99 E N 0.973 121.109 120.200 -0.108 0.000 2.273 99 E HA -0.227 4.123 4.350 0.000 0.000 0.198 99 E C 2.021 178.540 176.600 -0.135 0.000 1.002 99 E CA 1.008 57.359 56.400 -0.083 0.000 0.828 99 E CB -0.650 29.010 29.700 -0.067 0.000 0.747 99 E HN 0.447 nan 8.360 nan 0.000 0.491 100 L N 0.251 121.304 121.223 -0.284 0.000 2.043 100 L HA -0.070 4.270 4.340 0.000 0.000 0.212 100 L C 0.443 177.133 176.870 -0.300 0.000 1.075 100 L CA 1.684 56.280 54.840 -0.406 0.000 0.752 100 L CB -0.480 41.142 42.059 -0.729 0.000 0.891 100 L HN 0.129 nan 8.230 nan 0.000 0.432 101 F N -2.262 117.657 119.950 -0.053 0.000 2.403 101 F HA 0.499 5.026 4.527 0.000 0.000 0.326 101 F C 0.825 176.606 175.800 -0.032 0.000 1.081 101 F CA -0.207 57.768 58.000 -0.042 0.000 1.041 101 F CB 1.451 40.427 39.000 -0.040 0.000 1.234 101 F HN 0.042 nan 8.300 nan 0.000 0.503 102 A N 0.586 123.517 122.820 0.185 0.000 3.542 102 A HA 0.003 4.323 4.320 0.000 0.000 0.182 102 A C 0.176 177.795 177.584 0.058 0.000 1.305 102 A CA -0.287 51.803 52.037 0.089 0.000 1.229 102 A CB -0.661 18.372 19.000 0.054 0.000 0.907 102 A HN 0.542 nan 8.150 nan 0.000 0.426 103 D N 1.156 121.589 120.400 0.055 0.000 2.561 103 D HA 0.420 5.060 4.640 0.000 0.000 0.232 103 D C -0.544 175.778 176.300 0.036 0.000 1.198 103 D CA 0.631 54.652 54.000 0.034 0.000 0.826 103 D CB 0.622 41.437 40.800 0.026 0.000 0.992 103 D HN 0.217 nan 8.370 nan 0.000 0.490 104 V N 1.081 121.020 119.914 0.042 0.000 2.385 104 V HA 0.183 4.303 4.120 0.000 0.000 0.277 104 V C 0.998 177.060 176.094 -0.052 0.000 1.012 104 V CA -0.786 61.521 62.300 0.012 0.000 0.832 104 V CB 1.771 33.635 31.823 0.067 0.000 1.028 104 V HN -0.186 nan 8.190 nan 0.000 0.436 105 K N 2.578 122.949 120.400 -0.048 0.000 2.444 105 K HA 0.168 4.488 4.320 0.000 0.000 0.193 105 K C 1.389 177.937 176.600 -0.088 0.000 1.024 105 K CA 0.676 56.925 56.287 -0.063 0.000 1.077 105 K CB 0.102 32.579 32.500 -0.038 0.000 0.833 105 K HN 0.507 nan 8.250 nan 0.000 0.517 106 K N -0.172 120.170 120.400 -0.097 0.000 1.993 106 K HA 0.089 4.409 4.320 0.000 0.000 0.222 106 K C -0.072 176.438 176.600 -0.150 0.000 1.021 106 K CA 0.961 57.188 56.287 -0.101 0.000 1.023 106 K CB -0.403 32.050 32.500 -0.078 0.000 0.799 106 K HN -0.125 nan 8.250 nan 0.000 0.444 107 V N 0.029 119.816 119.914 -0.212 0.000 3.518 107 V HA -0.217 3.903 4.120 0.000 0.000 0.504 107 V C -0.223 175.788 176.094 -0.138 0.000 0.682 107 V CA 1.023 63.168 62.300 -0.258 0.000 2.054 107 V CB -0.219 31.432 31.823 -0.286 0.000 2.484 107 V HN 0.705 nan 8.190 nan 0.000 0.508 108 D N -0.172 120.161 120.400 -0.112 0.000 2.760 108 D HA 0.403 5.043 4.640 0.000 0.000 0.285 108 D C -0.041 176.228 176.300 -0.051 0.000 1.178 108 D CA 1.267 55.232 54.000 -0.059 0.000 1.031 108 D CB 0.816 41.602 40.800 -0.024 0.000 1.544 108 D HN 1.131 nan 8.370 nan 0.000 0.468 109 V N 1.266 121.153 119.914 -0.044 0.000 3.548 109 V HA -0.152 3.968 4.120 0.000 0.000 0.496 109 V C -0.750 175.326 176.094 -0.030 0.000 0.682 109 V CA 0.712 62.990 62.300 -0.037 0.000 2.033 109 V CB -1.257 30.538 31.823 -0.047 0.000 2.463 109 V HN 0.300 nan 8.190 nan 0.000 0.506 110 T N 4.521 119.058 114.554 -0.028 0.000 3.317 110 T HA 0.559 4.909 4.350 0.000 0.000 0.361 110 T C 0.705 175.384 174.700 -0.036 0.000 1.499 110 T CA 0.144 62.227 62.100 -0.029 0.000 1.529 110 T CB 1.088 69.942 68.868 -0.025 0.000 0.997 110 T HN 1.313 nan 8.240 nan 0.000 0.624 111 G N 1.353 110.132 108.800 -0.034 0.000 2.583 111 G HA2 0.299 4.259 3.960 0.000 0.000 0.275 111 G HA3 0.299 4.259 3.960 0.000 0.000 0.275 111 G C 0.936 175.822 174.900 -0.023 0.000 1.342 111 G CA -0.172 44.909 45.100 -0.032 0.000 1.030 111 G HN 0.420 nan 8.290 nan 0.000 0.520 112 T N -1.024 113.521 114.554 -0.015 0.000 2.697 112 T HA 0.318 4.668 4.350 0.000 0.000 0.244 112 T C 1.017 175.705 174.700 -0.021 0.000 1.090 112 T CA 1.367 63.461 62.100 -0.009 0.000 1.255 112 T CB -0.265 68.604 68.868 0.001 0.000 0.931 112 T HN 0.666 nan 8.240 nan 0.000 0.406 113 S N -1.631 114.055 115.700 -0.024 0.000 2.654 113 S HA 0.224 4.694 4.470 0.000 0.000 0.267 113 S C 0.065 174.644 174.600 -0.035 0.000 1.151 113 S CA -0.194 57.984 58.200 -0.036 0.000 0.873 113 S CB 0.332 63.503 63.200 -0.047 0.000 1.181 113 S HN 0.446 nan 8.310 nan 0.000 0.489 114 K N 0.520 120.892 120.400 -0.047 0.000 2.099 114 K HA 0.443 4.763 4.320 0.000 0.000 0.203 114 K C 1.088 177.663 176.600 -0.041 0.000 1.047 114 K CA 0.908 57.171 56.287 -0.040 0.000 0.963 114 K CB -0.555 31.916 32.500 -0.048 0.000 0.759 114 K HN 1.645 nan 8.250 nan 0.000 0.451 115 G N 2.460 111.219 108.800 -0.068 0.000 2.325 115 G HA2 -0.161 3.799 3.960 0.000 0.000 0.248 115 G HA3 -0.161 3.799 3.960 0.000 0.000 0.248 115 G C 0.374 175.221 174.900 -0.088 0.000 1.108 115 G CA 0.099 45.157 45.100 -0.070 0.000 0.881 115 G HN 0.108 nan 8.290 nan 0.000 0.494 116 K N 0.155 120.447 120.400 -0.180 0.000 1.991 116 K HA 0.077 4.397 4.320 0.000 0.000 0.212 116 K C 2.475 178.820 176.600 -0.425 0.000 1.049 116 K CA 2.238 58.334 56.287 -0.318 0.000 0.932 116 K CB -0.734 31.419 32.500 -0.579 0.000 0.717 116 K HN 1.706 nan 8.250 nan 0.000 0.441 117 G N 0.838 109.380 108.800 -0.430 0.000 3.594 117 G HA2 -0.425 3.535 3.960 0.000 0.000 0.285 117 G HA3 -0.425 3.535 3.960 0.000 0.000 0.285 117 G C 1.126 175.812 174.900 -0.358 0.000 1.551 117 G CA 0.744 45.684 45.100 -0.267 0.000 1.061 117 G HN 0.260 nan 8.290 nan 0.000 0.624 118 F N 0.906 120.832 119.950 -0.040 0.000 2.071 118 F HA 0.125 4.652 4.527 0.000 0.000 0.291 118 F C 2.316 178.087 175.800 -0.048 0.000 1.070 118 F CA 2.568 60.547 58.000 -0.035 0.000 1.262 118 F CB -1.355 37.628 39.000 -0.029 0.000 0.983 118 F HN 2.385 nan 8.300 nan 0.000 0.493 119 A N 0.248 122.688 122.820 -0.633 0.000 5.553 119 A HA 0.262 4.582 4.320 0.000 0.000 0.268 119 A C 1.238 178.797 177.584 -0.042 0.000 2.171 119 A CA 1.356 53.169 52.037 -0.374 0.000 0.714 119 A CB -2.129 16.722 19.000 -0.249 0.000 1.097 119 A HN 2.966 nan 8.150 nan 0.000 0.349 120 G N -2.923 105.846 108.800 -0.052 0.000 2.785 120 G HA2 0.516 4.476 3.960 0.000 0.000 0.686 120 G HA3 0.516 4.476 3.960 0.000 0.000 0.686 120 G C 0.694 175.570 174.900 -0.040 0.000 1.155 120 G CA 0.757 45.869 45.100 0.020 0.000 0.760 120 G HN 3.078 nan 8.290 nan 0.000 0.624 121 T N -1.412 113.123 114.554 -0.032 0.000 2.616 121 T HA 0.449 4.799 4.350 0.000 0.000 0.327 121 T C 1.685 176.377 174.700 -0.013 0.000 1.049 121 T CA 1.512 63.523 62.100 -0.148 0.000 1.022 121 T CB 0.915 69.687 68.868 -0.161 0.000 1.009 121 T HN 2.349 nan 8.240 nan 0.000 0.535 122 V N -1.548 118.397 119.914 0.053 0.000 1.963 122 V HA -0.209 3.911 4.120 0.000 0.000 0.089 122 V C 1.451 177.592 176.094 0.078 0.000 0.495 122 V CA 2.167 64.562 62.300 0.159 0.000 1.412 122 V CB -1.984 29.942 31.823 0.170 0.000 1.645 122 V HN 1.124 nan 8.190 nan 0.000 0.889 123 K N -0.298 120.099 120.400 -0.005 0.000 2.770 123 K HA 0.199 4.519 4.320 0.000 0.000 0.195 123 K C 1.721 178.222 176.600 -0.165 0.000 1.515 123 K CA 0.839 57.107 56.287 -0.031 0.000 1.199 123 K CB 0.450 32.971 32.500 0.036 0.000 1.681 123 K HN 0.526 nan 8.250 nan 0.000 0.586 124 R N -1.018 119.288 120.500 -0.322 0.000 2.280 124 R HA 0.077 4.417 4.340 0.000 0.000 0.195 124 R C 0.480 176.243 176.300 -0.895 0.000 0.935 124 R CA 0.906 56.614 56.100 -0.652 0.000 1.033 124 R CB -0.091 29.728 30.300 -0.801 0.000 0.964 124 R HN 0.150 nan 8.270 nan 0.000 0.489 125 W N 0.221 121.389 121.300 -0.220 0.000 2.036 125 W HA 0.395 5.055 4.660 -0.000 0.000 0.298 125 W C -0.577 175.939 176.519 -0.005 0.000 0.885 125 W CA -0.804 56.420 57.345 -0.201 0.000 1.488 125 W CB 0.278 29.407 29.460 -0.553 0.000 1.079 125 W HN 0.040 nan 8.180 nan 0.000 0.506 126 N N 0.941 119.742 118.700 0.168 0.000 2.710 126 N HA -0.246 4.494 4.740 0.000 0.000 0.249 126 N C 0.227 175.947 175.510 0.351 0.000 1.059 126 N CA 0.182 53.354 53.050 0.202 0.000 0.720 126 N CB -1.289 37.297 38.487 0.166 0.000 0.983 126 N HN 0.219 nan 8.380 nan 0.000 0.544 127 F N 0.464 120.503 119.950 0.148 0.000 2.460 127 F HA 0.096 4.623 4.527 -0.000 0.000 0.292 127 F C 1.607 177.456 175.800 0.081 0.000 1.280 127 F CA -0.314 57.757 58.000 0.117 0.000 1.306 127 F CB 0.406 39.483 39.000 0.128 0.000 1.316 127 F HN -0.042 nan 8.300 nan 0.000 0.523 128 R N -0.039 120.582 120.500 0.201 0.000 2.562 128 R HA 0.296 4.636 4.340 0.000 0.000 0.298 128 R C -0.937 175.426 176.300 0.104 0.000 0.961 128 R CA -0.730 55.432 56.100 0.104 0.000 0.881 128 R CB 1.764 32.078 30.300 0.023 0.000 1.159 128 R HN 0.446 nan 8.270 nan 0.000 0.450 129 T N 2.622 117.235 114.554 0.097 0.000 2.884 129 T HA 0.053 4.403 4.350 0.000 0.000 0.298 129 T C 0.130 174.875 174.700 0.077 0.000 0.998 129 T CA -0.064 62.094 62.100 0.096 0.000 1.124 129 T CB 0.981 69.899 68.868 0.084 0.000 0.931 129 T HN 0.352 nan 8.240 nan 0.000 0.531 130 Q N 1.720 121.574 119.800 0.091 0.000 2.221 130 Q HA 0.132 4.472 4.340 0.000 0.000 0.242 130 Q C -0.225 175.838 176.000 0.105 0.000 0.940 130 Q CA -1.016 54.837 55.803 0.082 0.000 0.896 130 Q CB 0.682 29.468 28.738 0.080 0.000 1.226 130 Q HN 0.680 nan 8.270 nan 0.000 0.463 131 D N 1.649 122.106 120.400 0.095 0.000 3.167 131 D HA -0.151 4.489 4.640 0.000 0.000 0.232 131 D C 0.109 176.497 176.300 0.147 0.000 1.231 131 D CA 0.373 54.443 54.000 0.117 0.000 0.845 131 D CB 0.231 41.106 40.800 0.125 0.000 1.157 131 D HN 0.613 nan 8.370 nan 0.000 0.576 132 A N 2.286 125.143 122.820 0.061 0.000 2.239 132 A HA 0.042 4.362 4.320 0.000 0.000 0.209 132 A C 1.201 178.711 177.584 -0.124 0.000 1.171 132 A CA 1.010 52.980 52.037 -0.113 0.000 0.768 132 A CB 0.151 19.053 19.000 -0.163 0.000 0.790 132 A HN 0.652 nan 8.150 nan 0.000 0.478 133 T N -3.559 111.018 114.554 0.038 0.000 2.611 133 T HA 0.356 4.706 4.350 0.000 0.000 0.269 133 T C -0.550 174.220 174.700 0.116 0.000 1.032 133 T CA 0.055 62.164 62.100 0.017 0.000 1.178 133 T CB 0.176 68.978 68.868 -0.110 0.000 1.651 133 T HN 0.313 nan 8.240 nan 0.000 0.456 134 H N 0.461 119.549 119.070 0.030 0.000 2.655 134 H HA -0.203 4.353 4.556 0.000 0.000 0.313 134 H C 0.914 176.264 175.328 0.037 0.000 1.141 134 H CA 2.057 58.121 56.048 0.028 0.000 1.138 134 H CB -1.614 28.161 29.762 0.022 0.000 1.446 134 H HN 1.409 nan 8.280 nan 0.000 0.415 135 G N 0.625 109.492 108.800 0.112 0.000 2.545 135 G HA2 -0.301 3.659 3.960 0.000 0.000 0.240 135 G HA3 -0.301 3.659 3.960 0.000 0.000 0.240 135 G C -0.054 174.912 174.900 0.110 0.000 1.172 135 G CA 0.695 45.851 45.100 0.093 0.000 0.949 135 G HN 1.140 nan 8.290 nan 0.000 0.574 136 N N -1.102 117.648 118.700 0.082 0.000 3.734 136 N HA 0.072 4.812 4.740 0.000 0.000 0.293 136 N C -0.532 174.980 175.510 0.003 0.000 2.048 136 N CA 1.292 54.379 53.050 0.061 0.000 2.515 136 N CB -0.599 37.964 38.487 0.126 0.000 0.580 136 N HN 1.443 nan 8.380 nan 0.000 0.627 137 S N 4.670 120.345 115.700 -0.042 0.000 2.437 137 S HA 0.474 4.944 4.470 0.000 0.000 0.305 137 S C 0.297 174.810 174.600 -0.145 0.000 1.109 137 S CA -0.823 57.327 58.200 -0.083 0.000 1.099 137 S CB 1.414 64.592 63.200 -0.037 0.000 1.004 137 S HN 0.684 nan 8.310 nan 0.000 0.475 138 L N 1.231 122.312 121.223 -0.237 0.000 3.851 138 L HA -0.190 4.150 4.340 0.000 0.000 0.438 138 L C 0.550 177.305 176.870 -0.191 0.000 1.171 138 L CA 0.696 55.404 54.840 -0.221 0.000 0.895 138 L CB -3.298 38.702 42.059 -0.099 0.000 1.800 138 L HN 0.780 nan 8.230 nan 0.000 0.960 139 S N -2.435 113.105 115.700 -0.266 0.000 3.082 139 S HA 0.225 4.695 4.470 0.000 0.000 0.253 139 S C 1.360 175.946 174.600 -0.024 0.000 0.961 139 S CA -0.513 57.627 58.200 -0.100 0.000 1.129 139 S CB 0.378 63.553 63.200 -0.042 0.000 1.083 139 S HN 0.473 nan 8.310 nan 0.000 0.605 140 H N 3.195 122.289 119.070 0.041 0.000 2.265 140 H HA -0.045 4.511 4.556 0.000 0.000 0.295 140 H C 1.152 176.512 175.328 0.054 0.000 1.084 140 H CA 1.345 57.419 56.048 0.043 0.000 1.261 140 H CB -0.054 29.730 29.762 0.037 0.000 1.360 140 H HN 0.497 nan 8.280 nan 0.000 0.487 141 R N 0.217 120.830 120.500 0.189 0.000 2.422 141 R HA 0.574 4.914 4.340 0.000 0.000 0.307 141 R C -1.286 175.092 176.300 0.129 0.000 1.004 141 R CA -0.524 55.666 56.100 0.149 0.000 0.882 141 R CB 1.492 31.877 30.300 0.142 0.000 1.164 141 R HN 0.035 nan 8.270 nan 0.000 0.489 142 V N -0.598 119.400 119.914 0.141 0.000 3.278 142 V HA 0.397 4.517 4.120 0.000 0.000 0.288 142 V C -2.285 173.926 176.094 0.194 0.000 1.514 142 V CA -1.816 60.570 62.300 0.143 0.000 1.051 142 V CB 1.349 33.224 31.823 0.087 0.000 1.163 142 V HN 0.414 nan 8.190 nan 0.000 0.458 143 P HA 0.130 nan 4.420 nan 0.000 0.208 143 P C 0.727 178.104 177.300 0.128 0.000 1.189 143 P CA 2.429 65.710 63.100 0.302 0.000 0.931 143 P CB -0.333 31.523 31.700 0.260 0.000 0.783 144 G N -0.596 108.255 108.800 0.085 0.000 3.285 144 G HA2 0.013 3.973 3.960 0.000 0.000 0.685 144 G HA3 0.013 3.973 3.960 0.000 0.000 0.685 144 G C -0.119 174.787 174.900 0.011 0.000 0.938 144 G CA -0.276 44.844 45.100 0.033 0.000 0.778 144 G HN 0.472 nan 8.290 nan 0.000 0.515 145 S N 0.146 115.853 115.700 0.012 0.000 3.583 145 S HA -0.218 4.252 4.470 0.000 0.000 0.398 145 S C 1.651 176.259 174.600 0.012 0.000 0.769 145 S CA 1.472 59.676 58.200 0.006 0.000 1.331 145 S CB -1.060 62.134 63.200 -0.009 0.000 1.457 145 S HN 2.017 nan 8.310 nan 0.000 0.608 146 I N 2.653 123.240 120.570 0.029 0.000 2.867 146 I HA 0.399 4.569 4.170 0.000 0.000 0.265 146 I C 1.477 177.624 176.117 0.050 0.000 1.162 146 I CA 0.438 61.763 61.300 0.043 0.000 1.471 146 I CB -0.522 37.508 38.000 0.049 0.000 1.123 146 I HN 0.555 nan 8.210 nan 0.000 0.440 147 G N 0.619 109.444 108.800 0.040 0.000 3.194 147 G HA2 0.477 4.437 3.960 0.000 0.000 0.160 147 G HA3 0.477 4.437 3.960 0.000 0.000 0.160 147 G C 0.359 175.296 174.900 0.062 0.000 1.267 147 G CA 0.186 45.321 45.100 0.060 0.000 0.962 147 G HN 0.363 nan 8.290 nan 0.000 0.612 148 Q N -2.237 117.596 119.800 0.056 0.000 2.379 148 Q HA 0.286 4.626 4.340 0.000 0.000 0.184 148 Q C 0.300 176.315 176.000 0.024 0.000 0.663 148 Q CA -0.292 55.540 55.803 0.049 0.000 0.870 148 Q CB 1.088 29.877 28.738 0.085 0.000 1.238 148 Q HN 0.441 nan 8.270 nan 0.000 0.475 149 N N -0.869 117.842 118.700 0.017 0.000 3.362 149 N HA -0.069 4.671 4.740 0.000 0.000 0.374 149 N C -0.173 175.333 175.510 -0.007 0.000 1.345 149 N CA 0.179 53.231 53.050 0.003 0.000 0.853 149 N CB -0.001 38.491 38.487 0.007 0.000 2.257 149 N HN 0.105 nan 8.380 nan 0.000 0.422 150 Q N 0.453 120.250 119.800 -0.006 0.000 1.942 150 Q HA -0.060 4.280 4.340 0.000 0.000 0.203 150 Q C 1.166 177.161 176.000 -0.008 0.000 0.987 150 Q CA 2.820 58.617 55.803 -0.011 0.000 0.844 150 Q CB -0.602 28.132 28.738 -0.007 0.000 0.911 150 Q HN 0.655 nan 8.270 nan 0.000 0.423 151 T N 1.216 115.773 114.554 0.005 0.000 2.685 151 T HA -0.143 4.207 4.350 0.000 0.000 0.268 151 T C -1.055 173.660 174.700 0.025 0.000 1.034 151 T CA 1.706 63.815 62.100 0.015 0.000 1.149 151 T CB -0.944 67.938 68.868 0.023 0.000 0.860 151 T HN 0.368 nan 8.240 nan 0.000 0.449 152 P HA 0.066 nan 4.420 nan 0.000 0.219 152 P C 1.249 178.498 177.300 -0.085 0.000 1.146 152 P CA 1.445 64.577 63.100 0.054 0.000 0.808 152 P CB -0.328 31.416 31.700 0.075 0.000 0.779 153 G N -0.492 108.258 108.800 -0.084 0.000 4.886 153 G HA2 -0.285 3.675 3.960 0.000 0.000 0.305 153 G HA3 -0.285 3.675 3.960 0.000 0.000 0.305 153 G C 0.416 175.216 174.900 -0.167 0.000 1.483 153 G CA 0.825 45.853 45.100 -0.121 0.000 1.029 153 G HN 0.575 nan 8.290 nan 0.000 0.746 154 K N -0.039 120.187 120.400 -0.291 0.000 2.092 154 K HA 0.765 5.085 4.320 0.000 0.000 0.256 154 K C -0.489 175.883 176.600 -0.381 0.000 1.041 154 K CA -0.121 56.000 56.287 -0.276 0.000 1.070 154 K CB 0.574 32.932 32.500 -0.237 0.000 1.707 154 K HN 0.874 nan 8.250 nan 0.000 0.750 155 V N 2.400 122.136 119.914 -0.296 0.000 2.284 155 V HA 0.286 4.406 4.120 0.000 0.000 0.274 155 V C -0.576 175.411 176.094 -0.178 0.000 1.023 155 V CA -0.789 61.388 62.300 -0.205 0.000 0.808 155 V CB -0.303 31.481 31.823 -0.065 0.000 1.035 155 V HN 0.480 nan 8.190 nan 0.000 0.445 156 F N 2.764 122.703 119.950 -0.018 0.000 2.657 156 F HA 0.013 4.540 4.527 -0.000 0.000 0.354 156 F C 1.328 177.113 175.800 -0.025 0.000 1.148 156 F CA 0.384 58.371 58.000 -0.021 0.000 1.368 156 F CB 0.239 39.223 39.000 -0.027 0.000 1.036 156 F HN 0.341 nan 8.300 nan 0.000 0.619 157 K N 1.054 121.549 120.400 0.157 0.000 2.219 157 K HA 0.354 4.674 4.320 0.000 0.000 0.258 157 K C 1.160 177.793 176.600 0.056 0.000 1.008 157 K CA 0.440 56.774 56.287 0.078 0.000 0.928 157 K CB 0.298 32.832 32.500 0.058 0.000 0.983 157 K HN 0.889 nan 8.250 nan 0.000 0.484 158 G N 0.805 109.615 108.800 0.018 0.000 2.234 158 G HA2 -0.276 3.684 3.960 0.000 0.000 0.260 158 G HA3 -0.276 3.684 3.960 0.000 0.000 0.260 158 G C 0.249 175.080 174.900 -0.116 0.000 0.987 158 G CA -0.022 45.057 45.100 -0.035 0.000 0.625 158 G HN 0.489 nan 8.290 nan 0.000 0.532 159 K N 2.333 122.701 120.400 -0.054 0.000 2.166 159 K HA 0.011 4.331 4.320 0.000 0.000 0.258 159 K C 0.761 177.257 176.600 -0.173 0.000 1.207 159 K CA 0.456 56.700 56.287 -0.073 0.000 1.227 159 K CB -0.427 32.086 32.500 0.021 0.000 0.872 159 K HN 0.583 nan 8.250 nan 0.000 0.426 160 K N 4.316 124.440 120.400 -0.459 0.000 2.476 160 K HA -0.151 4.169 4.320 0.000 0.000 0.273 160 K C 0.550 176.933 176.600 -0.362 0.000 1.056 160 K CA 0.860 56.546 56.287 -1.002 0.000 1.150 160 K CB -0.246 31.180 32.500 -1.791 0.000 0.838 160 K HN 0.555 nan 8.250 nan 0.000 0.486 161 M N -0.181 119.438 119.600 0.032 0.000 2.522 161 M HA 0.399 4.879 4.480 0.000 0.000 0.171 161 M C -0.717 175.715 176.300 0.220 0.000 0.944 161 M CA -0.455 54.935 55.300 0.150 0.000 0.844 161 M CB 1.192 33.851 32.600 0.099 0.000 2.871 161 M HN 0.732 nan 8.290 nan 0.000 0.391 162 A N 1.497 124.440 122.820 0.205 0.000 6.484 162 A HA 0.281 4.601 4.320 0.000 0.000 0.261 162 A C 0.599 178.222 177.584 0.065 0.000 2.084 162 A CA 1.024 53.110 52.037 0.081 0.000 0.721 162 A CB -2.070 16.969 19.000 0.065 0.000 1.059 162 A HN 3.152 nan 8.150 nan 0.000 0.382 163 G N -1.849 106.941 108.800 -0.016 0.000 3.363 163 G HA2 0.522 4.482 3.960 0.000 0.000 0.685 163 G HA3 0.522 4.482 3.960 0.000 0.000 0.685 163 G C -0.409 174.412 174.900 -0.132 0.000 1.199 163 G CA 0.745 45.822 45.100 -0.037 0.000 0.946 163 G HN 2.548 nan 8.290 nan 0.000 0.558 164 Q N 1.114 120.843 119.800 -0.118 0.000 3.834 164 Q HA 0.059 4.399 4.340 0.000 0.000 0.400 164 Q C 0.497 176.354 176.000 -0.238 0.000 1.021 164 Q CA 1.513 57.216 55.803 -0.167 0.000 1.277 164 Q CB 0.014 28.688 28.738 -0.106 0.000 1.112 164 Q HN 1.049 nan 8.270 nan 0.000 0.497 165 M N 4.992 124.385 119.600 -0.345 0.000 2.209 165 M HA 0.554 5.034 4.480 0.000 0.000 0.355 165 M C 0.423 176.546 176.300 -0.295 0.000 1.171 165 M CA 1.027 56.102 55.300 -0.374 0.000 1.069 165 M CB 0.759 33.067 32.600 -0.487 0.000 1.622 165 M HN 0.915 nan 8.290 nan 0.000 0.459 166 G N 3.608 112.272 108.800 -0.227 0.000 2.587 166 G HA2 -0.249 3.711 3.960 0.000 0.000 0.212 166 G HA3 -0.249 3.711 3.960 0.000 0.000 0.212 166 G C -0.521 174.309 174.900 -0.117 0.000 1.327 166 G CA -0.299 44.705 45.100 -0.160 0.000 0.898 166 G HN 1.100 nan 8.290 nan 0.000 0.551 167 N N 0.851 119.500 118.700 -0.084 0.000 2.650 167 N HA -0.091 4.649 4.740 0.000 0.000 0.272 167 N C -0.215 175.264 175.510 -0.051 0.000 1.058 167 N CA 2.479 55.495 53.050 -0.057 0.000 0.765 167 N CB -0.865 37.590 38.487 -0.054 0.000 0.902 167 N HN 1.208 nan 8.380 nan 0.000 0.551 168 E N -1.498 118.675 120.200 -0.046 0.000 2.422 168 E HA 0.332 4.682 4.350 0.000 0.000 0.289 168 E C 0.345 176.927 176.600 -0.030 0.000 0.985 168 E CA -1.037 55.341 56.400 -0.037 0.000 0.812 168 E CB 1.095 30.767 29.700 -0.047 0.000 1.226 168 E HN -0.021 nan 8.360 nan 0.000 0.419 169 R N 0.673 121.161 120.500 -0.019 0.000 2.402 169 R HA -0.272 4.068 4.340 0.000 0.000 0.201 169 R C 0.673 176.960 176.300 -0.022 0.000 1.053 169 R CA 2.882 58.972 56.100 -0.016 0.000 0.698 169 R CB -1.800 28.492 30.300 -0.013 0.000 0.892 169 R HN 1.226 nan 8.270 nan 0.000 0.355 170 V N -2.254 117.647 119.914 -0.022 0.000 3.727 170 V HA -0.251 3.869 4.120 0.000 0.000 0.527 170 V C -0.007 176.073 176.094 -0.023 0.000 0.682 170 V CA 1.413 63.699 62.300 -0.024 0.000 2.082 170 V CB -0.940 30.864 31.823 -0.032 0.000 2.487 170 V HN 0.752 nan 8.190 nan 0.000 0.516 171 T N 2.745 117.287 114.554 -0.020 0.000 2.769 171 T HA 0.844 5.194 4.350 0.000 0.000 0.258 171 T C 0.581 175.268 174.700 -0.022 0.000 1.008 171 T CA 0.346 62.434 62.100 -0.021 0.000 1.021 171 T CB 1.675 70.533 68.868 -0.016 0.000 1.788 171 T HN 1.456 nan 8.240 nan 0.000 0.577 172 V N -0.750 119.150 119.914 -0.024 0.000 3.110 172 V HA 0.345 4.465 4.120 0.000 0.000 0.233 172 V C -0.302 175.777 176.094 -0.026 0.000 1.550 172 V CA -0.144 62.140 62.300 -0.026 0.000 1.186 172 V CB -0.243 31.562 31.823 -0.031 0.000 1.052 172 V HN 0.974 nan 8.190 nan 0.000 0.452 173 Q N 0.151 119.934 119.800 -0.028 0.000 3.197 173 Q HA -0.198 4.142 4.340 0.000 0.000 0.025 173 Q C 0.500 176.478 176.000 -0.037 0.000 1.701 173 Q CA 0.545 56.331 55.803 -0.028 0.000 0.234 173 Q CB -0.925 27.801 28.738 -0.019 0.000 1.166 173 Q HN 0.586 nan 8.270 nan 0.000 0.321 174 S N -0.191 115.484 115.700 -0.042 0.000 4.054 174 S HA -0.274 4.196 4.470 0.000 0.000 0.618 174 S C -0.121 174.442 174.600 -0.062 0.000 2.026 174 S CA 1.324 59.495 58.200 -0.048 0.000 4.205 174 S CB -0.712 62.466 63.200 -0.036 0.000 0.233 174 S HN 1.445 nan 8.310 nan 0.000 0.612 175 L N 0.768 121.958 121.223 -0.054 0.000 2.648 175 L HA -0.114 4.226 4.340 0.000 0.000 0.643 175 L C -0.453 176.375 176.870 -0.069 0.000 1.007 175 L CA 0.290 55.095 54.840 -0.059 0.000 1.346 175 L CB -0.860 41.161 42.059 -0.063 0.000 1.929 175 L HN 0.716 nan 8.230 nan 0.000 0.915 176 D N 1.859 122.224 120.400 -0.057 0.000 2.515 176 D HA 0.224 4.864 4.640 0.000 0.000 0.232 176 D C 0.459 176.720 176.300 -0.065 0.000 1.157 176 D CA 0.437 54.403 54.000 -0.057 0.000 0.871 176 D CB 0.918 41.692 40.800 -0.044 0.000 1.200 176 D HN 0.335 nan 8.370 nan 0.000 0.466 177 V N 0.030 119.903 119.914 -0.068 0.000 2.394 177 V HA 0.240 4.360 4.120 0.000 0.000 0.282 177 V C 0.889 176.959 176.094 -0.040 0.000 1.031 177 V CA -0.729 61.531 62.300 -0.067 0.000 0.881 177 V CB 1.341 33.113 31.823 -0.086 0.000 0.982 177 V HN 0.354 nan 8.190 nan 0.000 0.451 178 V N 4.258 124.153 119.914 -0.032 0.000 2.249 178 V HA 0.226 4.346 4.120 0.000 0.000 0.239 178 V C 1.241 177.331 176.094 -0.008 0.000 1.038 178 V CA 1.107 63.395 62.300 -0.020 0.000 1.005 178 V CB -0.535 31.277 31.823 -0.018 0.000 0.646 178 V HN 0.940 nan 8.190 nan 0.000 0.455 179 R N -0.992 119.507 120.500 -0.001 0.000 2.725 179 R HA 0.533 4.873 4.340 0.000 0.000 0.277 179 R C -0.644 175.669 176.300 0.022 0.000 0.987 179 R CA -0.389 55.718 56.100 0.010 0.000 0.901 179 R CB 2.458 32.766 30.300 0.012 0.000 1.207 179 R HN 0.071 nan 8.270 nan 0.000 0.463 180 V N -0.223 119.711 119.914 0.033 0.000 3.427 180 V HA -0.006 4.114 4.120 0.000 0.000 0.305 180 V C 0.221 176.339 176.094 0.039 0.000 1.412 180 V CA -0.111 62.222 62.300 0.055 0.000 1.086 180 V CB -0.120 31.750 31.823 0.079 0.000 0.964 180 V HN 0.751 nan 8.190 nan 0.000 0.439 181 D N 2.400 122.816 120.400 0.027 0.000 2.661 181 D HA 0.109 4.749 4.640 0.000 0.000 0.283 181 D C 0.950 177.260 176.300 0.017 0.000 1.470 181 D CA 0.827 54.838 54.000 0.019 0.000 1.126 181 D CB 0.372 41.182 40.800 0.016 0.000 1.145 181 D HN 0.453 nan 8.370 nan 0.000 0.572 182 A N 3.933 126.761 122.820 0.013 0.000 2.847 182 A HA 0.259 4.579 4.320 0.000 0.000 0.194 182 A C 1.034 178.621 177.584 0.005 0.000 1.893 182 A CA 0.497 52.538 52.037 0.007 0.000 0.983 182 A CB -0.343 18.656 19.000 -0.002 0.000 1.762 182 A HN 0.622 nan 8.150 nan 0.000 0.802 183 E N -2.156 118.045 120.200 0.001 0.000 3.065 183 E HA -0.255 4.095 4.350 0.000 0.000 0.277 183 E C 0.461 177.063 176.600 0.003 0.000 1.008 183 E CA 1.401 57.803 56.400 0.002 0.000 0.864 183 E CB -1.134 28.568 29.700 0.003 0.000 1.439 183 E HN 0.704 nan 8.360 nan 0.000 0.445 184 R N -1.959 118.544 120.500 0.004 0.000 2.346 184 R HA 0.095 4.435 4.340 0.000 0.000 0.145 184 R C -0.518 175.785 176.300 0.006 0.000 0.557 184 R CA -0.124 55.979 56.100 0.005 0.000 0.789 184 R CB -0.549 29.755 30.300 0.007 0.000 1.270 184 R HN 0.035 nan 8.270 nan 0.000 0.505 185 N N 0.964 119.667 118.700 0.004 0.000 2.696 185 N HA -0.192 4.548 4.740 0.000 0.000 0.256 185 N C -1.074 174.443 175.510 0.011 0.000 1.031 185 N CA 0.965 54.017 53.050 0.004 0.000 0.730 185 N CB -0.823 37.666 38.487 0.002 0.000 0.894 185 N HN 0.287 nan 8.380 nan 0.000 0.544 186 L N 0.232 121.465 121.223 0.016 0.000 2.341 186 L HA 0.783 5.123 4.340 0.000 0.000 0.267 186 L C -0.517 176.373 176.870 0.033 0.000 1.009 186 L CA -0.946 53.906 54.840 0.020 0.000 0.819 186 L CB 1.861 43.930 42.059 0.016 0.000 1.323 186 L HN 0.272 nan 8.230 nan 0.000 0.425 187 L N 3.318 124.561 121.223 0.032 0.000 2.526 187 L HA 0.611 4.951 4.340 0.000 0.000 0.263 187 L C -1.987 174.890 176.870 0.012 0.000 0.943 187 L CA -0.279 54.584 54.840 0.039 0.000 0.859 187 L CB 1.855 43.958 42.059 0.073 0.000 1.313 187 L HN 0.392 nan 8.230 nan 0.000 0.406 188 L N 5.707 126.931 121.223 0.001 0.000 2.322 188 L HA 0.842 5.182 4.340 0.000 0.000 0.281 188 L C -0.135 176.716 176.870 -0.031 0.000 1.014 188 L CA -1.092 53.740 54.840 -0.013 0.000 0.815 188 L CB 1.813 43.867 42.059 -0.008 0.000 1.247 188 L HN 0.560 nan 8.230 nan 0.000 0.421 189 V N -0.567 119.324 119.914 -0.039 0.000 3.096 189 V HA 0.491 4.611 4.120 0.000 0.000 0.319 189 V C 0.995 177.061 176.094 -0.047 0.000 1.103 189 V CA -0.935 61.333 62.300 -0.053 0.000 1.016 189 V CB 1.948 33.735 31.823 -0.060 0.000 1.090 189 V HN 0.636 nan 8.190 nan 0.000 0.449 190 K N 0.819 121.189 120.400 -0.051 0.000 2.360 190 K HA 0.123 4.443 4.320 0.000 0.000 0.201 190 K C 0.775 177.347 176.600 -0.046 0.000 1.046 190 K CA 1.411 57.669 56.287 -0.048 0.000 0.940 190 K CB -0.736 31.736 32.500 -0.046 0.000 0.748 190 K HN 1.591 nan 8.250 nan 0.000 0.465 191 G N -1.695 107.078 108.800 -0.044 0.000 2.570 191 G HA2 0.230 4.190 3.960 0.000 0.000 0.686 191 G HA3 0.230 4.190 3.960 0.000 0.000 0.686 191 G C -0.701 174.177 174.900 -0.036 0.000 1.257 191 G CA -0.224 44.853 45.100 -0.039 0.000 0.846 191 G HN 0.802 nan 8.290 nan 0.000 0.627 192 A N -1.992 120.809 122.820 -0.032 0.000 2.753 192 A HA 0.414 4.734 4.320 0.000 0.000 0.285 192 A C 1.022 178.589 177.584 -0.030 0.000 1.405 192 A CA 1.340 53.360 52.037 -0.029 0.000 0.727 192 A CB -2.106 16.877 19.000 -0.028 0.000 1.101 192 A HN 2.632 nan 8.150 nan 0.000 0.412 193 V N -0.895 119.002 119.914 -0.029 0.000 2.919 193 V HA 0.942 5.062 4.120 0.000 0.000 0.316 193 V C -0.574 175.504 176.094 -0.027 0.000 1.077 193 V CA -1.282 61.000 62.300 -0.030 0.000 0.977 193 V CB 1.375 33.178 31.823 -0.032 0.000 1.039 193 V HN 0.519 nan 8.190 nan 0.000 0.441 194 P HA 0.109 nan 4.420 nan 0.000 0.212 194 P C 0.998 178.283 177.300 -0.024 0.000 1.180 194 P CA 1.561 64.644 63.100 -0.027 0.000 0.770 194 P CB -0.621 31.061 31.700 -0.029 0.000 0.568 195 G N -0.189 108.598 108.800 -0.022 0.000 2.574 195 G HA2 0.044 4.004 3.960 0.000 0.000 0.295 195 G HA3 0.044 4.004 3.960 0.000 0.000 0.295 195 G C 0.132 175.024 174.900 -0.013 0.000 1.300 195 G CA 1.020 46.110 45.100 -0.017 0.000 0.944 195 G HN 1.122 nan 8.290 nan 0.000 0.551 196 A N -2.625 120.189 122.820 -0.009 0.000 2.297 196 A HA 0.654 4.974 4.320 0.000 0.000 0.230 196 A C 0.581 178.165 177.584 -0.001 0.000 2.091 196 A CA 1.011 53.045 52.037 -0.005 0.000 1.861 196 A CB -0.563 18.435 19.000 -0.003 0.000 0.755 196 A HN 2.532 nan 8.150 nan 0.000 0.905 197 T N -0.428 114.124 114.554 -0.003 0.000 2.923 197 T HA 0.201 4.551 4.350 0.000 0.000 0.463 197 T C 1.690 176.392 174.700 0.004 0.000 0.780 197 T CA 2.268 64.368 62.100 0.000 0.000 2.436 197 T CB -1.460 67.410 68.868 0.002 0.000 1.675 197 T HN 2.572 nan 8.240 nan 0.000 0.598 198 G N 0.626 109.428 108.800 0.003 0.000 2.797 198 G HA2 -0.072 3.888 3.960 0.000 0.000 0.195 198 G HA3 -0.072 3.888 3.960 0.000 0.000 0.195 198 G C 0.328 175.234 174.900 0.010 0.000 1.026 198 G CA -0.006 45.099 45.100 0.009 0.000 0.759 198 G HN 1.040 nan 8.290 nan 0.000 0.475 199 S N 1.397 117.101 115.700 0.005 0.000 2.559 199 S HA 0.357 4.827 4.470 0.000 0.000 0.282 199 S C -0.358 174.238 174.600 -0.007 0.000 1.336 199 S CA 0.312 58.516 58.200 0.006 0.000 1.037 199 S CB 0.769 63.967 63.200 -0.002 0.000 0.853 199 S HN 0.347 nan 8.310 nan 0.000 0.523 200 D N 1.966 122.363 120.400 -0.004 0.000 2.380 200 D HA 0.394 5.034 4.640 0.000 0.000 0.230 200 D C -0.296 175.941 176.300 -0.104 0.000 1.154 200 D CA -0.086 53.879 54.000 -0.058 0.000 0.859 200 D CB 0.230 41.025 40.800 -0.008 0.000 1.045 200 D HN 0.275 nan 8.370 nan 0.000 0.495 201 L N 1.181 122.331 121.223 -0.121 0.000 2.344 201 L HA 0.601 4.941 4.340 0.000 0.000 0.272 201 L C -0.131 176.653 176.870 -0.143 0.000 1.035 201 L CA -1.172 53.605 54.840 -0.105 0.000 0.807 201 L CB 1.190 43.213 42.059 -0.061 0.000 1.237 201 L HN 0.084 nan 8.230 nan 0.000 0.442 202 I N 2.464 122.975 120.570 -0.098 0.000 2.460 202 I HA 0.199 4.369 4.170 0.000 0.000 0.277 202 I C -0.090 176.062 176.117 0.059 0.000 1.057 202 I CA -0.135 61.143 61.300 -0.038 0.000 1.179 202 I CB 1.481 39.437 38.000 -0.072 0.000 1.329 202 I HN 0.309 nan 8.210 nan 0.000 0.478 203 V N 7.714 127.679 119.914 0.084 0.000 2.455 203 V HA 0.518 4.638 4.120 0.000 0.000 0.273 203 V C -0.068 176.131 176.094 0.176 0.000 1.045 203 V CA 0.143 62.485 62.300 0.069 0.000 0.976 203 V CB 0.498 32.343 31.823 0.035 0.000 0.993 203 V HN 0.820 nan 8.190 nan 0.000 0.475 204 K N 7.071 127.512 120.400 0.068 0.000 2.512 204 K HA 0.714 5.034 4.320 0.000 0.000 0.263 204 K C -3.108 173.456 176.600 -0.060 0.000 0.966 204 K CA -2.097 54.273 56.287 0.138 0.000 0.851 204 K CB 2.140 34.795 32.500 0.258 0.000 1.395 204 K HN 0.321 nan 8.250 nan 0.000 0.440 205 P HA -0.060 nan 4.420 nan 0.000 0.263 205 P C -0.277 177.005 177.300 -0.030 0.000 1.195 205 P CA 0.157 63.216 63.100 -0.069 0.000 0.762 205 P CB 0.667 32.386 31.700 0.032 0.000 0.799 206 A N 3.984 126.770 122.820 -0.057 0.000 2.587 206 A HA 0.051 4.371 4.320 0.000 0.000 0.235 206 A C 1.457 179.036 177.584 -0.008 0.000 1.044 206 A CA 0.034 52.052 52.037 -0.032 0.000 0.754 206 A CB -0.356 18.619 19.000 -0.042 0.000 0.968 206 A HN 0.507 nan 8.150 nan 0.000 0.509 207 V N -0.258 119.657 119.914 0.002 0.000 3.636 207 V HA 0.171 4.291 4.120 0.000 0.000 0.279 207 V C 0.560 176.657 176.094 0.004 0.000 1.263 207 V CA 0.943 63.249 62.300 0.011 0.000 1.182 207 V CB -1.953 29.880 31.823 0.016 0.000 0.955 207 V HN 0.758 nan 8.190 nan 0.000 0.443 208 K N -0.232 120.167 120.400 -0.003 0.000 2.137 208 K HA 0.853 5.173 4.320 0.000 0.000 0.251 208 K C 0.177 176.772 176.600 -0.008 0.000 1.048 208 K CA -0.264 56.021 56.287 -0.005 0.000 0.873 208 K CB 1.689 34.185 32.500 -0.007 0.000 1.442 208 K HN 0.167 nan 8.250 nan 0.000 0.467 209 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 52.031 52.037 -0.010 0.000 0.836 209 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486