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 2z9s_1_I DATA FIRST_RESID 3 DATA SEQUENCE SGNAKIGHPA PSFKATAVMP DGQFKDISLS DYKGKYVVFF FYPLDFTFVS DATA SEQUENCE PTEIIAFSDR AEEFKKLNCQ VIGASVDSHF CHLAWINTPK KQGGLGPMNI DATA SEQUENCE PLVSDPKRTI AQDYGVLKAD EGISFRGLFI IDDKGILRQI TINDLPVGRS DATA SEQUENCE VDEILRLVQA FQFTDKHGEV CPAGWKPGSD TIKPDVNKSK EYFSKQK 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.624 174.600 0.040 0.000 1.055 3 S CA 0.000 58.271 58.200 0.118 0.000 1.107 3 S CB 0.000 63.359 63.200 0.264 0.000 0.593 4 G N 5.313 114.126 108.800 0.021 0.000 2.660 4 G HA2 -0.346 3.612 3.960 -0.003 0.000 0.321 4 G HA3 -0.346 3.612 3.960 -0.003 0.000 0.321 4 G C 0.530 175.385 174.900 -0.073 0.000 1.246 4 G CA 0.792 45.875 45.100 -0.028 0.000 1.000 4 G HN 0.737 nan 8.290 nan 0.000 0.550 5 N N 1.976 120.592 118.700 -0.141 0.000 2.236 5 N HA 0.412 5.150 4.740 -0.003 0.000 0.196 5 N C 0.753 176.131 175.510 -0.220 0.000 1.114 5 N CA 0.807 53.759 53.050 -0.163 0.000 0.859 5 N CB 0.537 38.926 38.487 -0.164 0.000 0.982 5 N HN 0.894 nan 8.380 nan 0.000 0.493 6 A N 1.422 124.082 122.820 -0.266 0.000 2.350 6 A HA 0.351 4.669 4.320 -0.003 0.000 0.293 6 A C -0.147 177.397 177.584 -0.067 0.000 1.231 6 A CA -0.120 51.748 52.037 -0.281 0.000 0.883 6 A CB -0.007 18.717 19.000 -0.461 0.000 1.133 6 A HN 0.066 nan 8.150 nan 0.000 0.533 7 K N 3.249 123.642 120.400 -0.012 0.000 2.397 7 K HA 0.519 4.838 4.320 -0.003 0.000 0.253 7 K C -0.376 176.317 176.600 0.156 0.000 0.932 7 K CA -0.538 55.804 56.287 0.093 0.000 0.795 7 K CB 2.162 34.720 32.500 0.098 0.000 1.159 7 K HN 0.751 nan 8.250 nan 0.000 0.424 8 I N -0.807 119.847 120.570 0.140 0.000 2.648 8 I HA 0.352 4.520 4.170 -0.003 0.000 0.284 8 I C 0.878 177.025 176.117 0.050 0.000 1.153 8 I CA 0.632 61.989 61.300 0.096 0.000 1.426 8 I CB 0.416 38.472 38.000 0.094 0.000 1.381 8 I HN 0.906 nan 8.210 nan 0.000 0.571 9 G N 3.635 112.412 108.800 -0.039 0.000 2.213 9 G HA2 -0.188 3.771 3.960 -0.003 0.000 0.226 9 G HA3 -0.188 3.771 3.960 -0.003 0.000 0.226 9 G C 0.164 174.853 174.900 -0.351 0.000 0.992 9 G CA -0.050 44.940 45.100 -0.183 0.000 0.632 9 G HN 0.889 nan 8.290 nan 0.000 0.511 10 H N 0.326 119.381 119.070 -0.026 0.000 2.771 10 H HA 0.441 4.996 4.556 -0.002 0.000 0.367 10 H C -2.592 172.705 175.328 -0.053 0.000 1.172 10 H CA -1.879 54.146 56.048 -0.038 0.000 1.186 10 H CB 1.718 31.455 29.762 -0.041 0.000 1.790 10 H HN -0.028 nan 8.280 nan 0.000 0.556 11 P HA 0.008 nan 4.420 nan 0.000 0.263 11 P C -0.631 176.658 177.300 -0.018 0.000 1.195 11 P CA 0.117 63.221 63.100 0.007 0.000 0.762 11 P CB 0.221 31.920 31.700 -0.001 0.000 0.799 12 A N 6.510 129.315 122.820 -0.025 0.000 2.511 12 A HA 0.270 4.588 4.320 -0.003 0.000 0.242 12 A C -1.901 175.633 177.584 -0.083 0.000 1.069 12 A CA -1.067 50.944 52.037 -0.043 0.000 0.763 12 A CB -1.153 17.897 19.000 0.084 0.000 1.001 12 A HN 0.430 nan 8.150 nan 0.000 0.498 13 P HA -0.020 nan 4.420 nan 0.000 0.257 13 P C 0.411 177.755 177.300 0.074 0.000 1.162 13 P CA 0.673 63.661 63.100 -0.187 0.000 0.762 13 P CB 0.393 31.787 31.700 -0.510 0.000 0.753 14 S N 4.195 119.912 115.700 0.028 0.000 2.596 14 S HA 0.589 5.057 4.470 -0.003 0.000 0.260 14 S C -0.427 174.272 174.600 0.164 0.000 1.336 14 S CA -0.119 58.081 58.200 0.000 0.000 0.993 14 S CB -0.193 62.981 63.200 -0.044 0.000 0.923 14 S HN 0.375 nan 8.310 nan 0.000 0.567 15 F N -1.387 118.561 119.950 -0.002 0.000 2.725 15 F HA 0.637 5.162 4.527 -0.004 0.000 0.311 15 F C -1.345 174.446 175.800 -0.015 0.000 1.121 15 F CA -1.078 56.928 58.000 0.011 0.000 0.978 15 F CB 0.895 39.921 39.000 0.043 0.000 1.274 15 F HN 0.757 nan 8.300 nan 0.000 0.440 16 K N 3.006 123.583 120.400 0.296 0.000 2.640 16 K HA 0.888 5.206 4.320 -0.003 0.000 0.245 16 K C -1.689 175.040 176.600 0.216 0.000 0.962 16 K CA -0.389 56.003 56.287 0.174 0.000 0.896 16 K CB 1.510 34.040 32.500 0.051 0.000 1.147 16 K HN 1.250 nan 8.250 nan 0.000 0.445 17 A N 2.241 125.213 122.820 0.255 0.000 2.530 17 A HA 0.643 4.961 4.320 -0.003 0.000 0.288 17 A C -0.878 176.741 177.584 0.060 0.000 1.172 17 A CA -0.726 51.387 52.037 0.128 0.000 0.733 17 A CB 1.661 20.724 19.000 0.104 0.000 1.320 17 A HN 0.532 nan 8.150 nan 0.000 0.419 18 T N 1.214 115.740 114.554 -0.047 0.000 2.817 18 T HA 0.594 4.942 4.350 -0.003 0.000 0.293 18 T C 0.116 174.776 174.700 -0.066 0.000 0.964 18 T CA 0.643 62.659 62.100 -0.141 0.000 1.085 18 T CB 0.844 69.439 68.868 -0.454 0.000 0.921 18 T HN 1.250 nan 8.240 nan 0.000 0.502 19 A N 2.781 125.617 122.820 0.027 0.000 2.469 19 A HA 0.758 5.077 4.320 -0.003 0.000 0.299 19 A C -0.749 176.952 177.584 0.195 0.000 1.098 19 A CA -0.691 51.414 52.037 0.112 0.000 0.737 19 A CB 1.470 20.543 19.000 0.121 0.000 1.312 19 A HN 0.614 nan 8.150 nan 0.000 0.414 20 V N 3.858 123.916 119.914 0.240 0.000 2.334 20 V HA 0.222 4.341 4.120 -0.003 0.000 0.267 20 V C 0.099 176.283 176.094 0.150 0.000 1.040 20 V CA -0.486 61.987 62.300 0.288 0.000 0.866 20 V CB 0.622 32.647 31.823 0.337 0.000 1.019 20 V HN 0.847 nan 8.190 nan 0.000 0.468 21 M N 6.367 126.036 119.600 0.116 0.000 2.219 21 M HA 0.183 4.661 4.480 -0.003 0.000 0.307 21 M C -1.095 175.233 176.300 0.045 0.000 1.116 21 M CA -2.154 53.190 55.300 0.074 0.000 1.181 21 M CB -0.303 32.332 32.600 0.058 0.000 1.410 21 M HN 0.191 nan 8.290 nan 0.000 0.454 22 P HA -0.159 nan 4.420 nan 0.000 0.218 22 P C 0.484 177.789 177.300 0.010 0.000 1.148 22 P CA 1.359 64.473 63.100 0.024 0.000 0.822 22 P CB -0.027 31.692 31.700 0.032 0.000 0.784 23 D N -1.781 118.623 120.400 0.006 0.000 2.325 23 D HA 0.136 4.774 4.640 -0.003 0.000 0.225 23 D C 1.048 177.329 176.300 -0.032 0.000 1.096 23 D CA 0.450 54.444 54.000 -0.009 0.000 0.844 23 D CB -0.312 40.484 40.800 -0.006 0.000 0.925 23 D HN 0.129 nan 8.370 nan 0.000 0.513 24 G N 0.539 109.318 108.800 -0.036 0.000 2.615 24 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.218 24 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.218 24 G C -0.918 173.900 174.900 -0.137 0.000 1.339 24 G CA -0.374 44.672 45.100 -0.089 0.000 0.884 24 G HN 0.429 nan 8.290 nan 0.000 0.559 25 Q N -1.973 117.649 119.800 -0.296 0.000 3.120 25 Q HA -0.127 4.211 4.340 -0.003 0.000 0.056 25 Q C -0.348 175.535 176.000 -0.195 0.000 1.648 25 Q CA 1.152 56.777 55.803 -0.297 0.000 0.302 25 Q CB -0.980 27.688 28.738 -0.117 0.000 0.588 25 Q HN 0.903 nan 8.270 nan 0.000 0.322 26 F N 2.448 122.403 119.950 0.009 0.000 2.382 26 F HA 0.617 5.143 4.527 -0.002 0.000 0.331 26 F C 1.054 176.846 175.800 -0.014 0.000 1.121 26 F CA -0.022 57.974 58.000 -0.007 0.000 1.183 26 F CB 0.854 39.841 39.000 -0.022 0.000 1.207 26 F HN 0.371 nan 8.300 nan 0.000 0.555 27 K N 1.552 122.062 120.400 0.183 0.000 2.582 27 K HA 0.151 4.470 4.320 -0.003 0.000 0.259 27 K C -2.092 174.543 176.600 0.059 0.000 0.973 27 K CA -0.674 55.669 56.287 0.094 0.000 0.880 27 K CB 1.078 33.625 32.500 0.079 0.000 1.310 27 K HN 0.496 nan 8.250 nan 0.000 0.443 28 D N 5.219 125.636 120.400 0.028 0.000 2.401 28 D HA 0.175 4.814 4.640 -0.003 0.000 0.254 28 D C 0.409 176.736 176.300 0.045 0.000 1.192 28 D CA 0.340 54.354 54.000 0.023 0.000 0.885 28 D CB 0.486 41.290 40.800 0.006 0.000 1.147 28 D HN 0.502 nan 8.370 nan 0.000 0.478 29 I N -1.862 118.758 120.570 0.085 0.000 2.785 29 I HA 0.619 4.788 4.170 -0.003 0.000 0.302 29 I C -0.684 175.477 176.117 0.074 0.000 1.069 29 I CA -0.801 60.555 61.300 0.093 0.000 1.045 29 I CB 2.326 40.438 38.000 0.186 0.000 1.236 29 I HN -0.036 nan 8.210 nan 0.000 0.429 30 S N 3.383 119.067 115.700 -0.028 0.000 2.513 30 S HA 0.362 4.831 4.470 -0.003 0.000 0.299 30 S C 0.398 174.795 174.600 -0.337 0.000 1.087 30 S CA -0.635 57.429 58.200 -0.226 0.000 1.012 30 S CB 1.946 65.038 63.200 -0.180 0.000 1.044 30 S HN 0.780 nan 8.310 nan 0.000 0.485 31 L N 3.547 124.224 121.223 -0.909 0.000 2.187 31 L HA -0.119 4.220 4.340 -0.003 0.000 0.213 31 L C 2.218 178.941 176.870 -0.244 0.000 1.100 31 L CA 2.334 56.734 54.840 -0.734 0.000 0.765 31 L CB -0.792 40.588 42.059 -1.132 0.000 0.904 31 L HN 0.832 nan 8.230 nan 0.000 0.437 32 S N -1.923 113.630 115.700 -0.244 0.000 2.428 32 S HA -0.151 4.317 4.470 -0.003 0.000 0.230 32 S C 1.646 176.163 174.600 -0.139 0.000 1.014 32 S CA 0.863 58.972 58.200 -0.152 0.000 0.957 32 S CB -0.693 62.422 63.200 -0.142 0.000 0.784 32 S HN 0.507 nan 8.310 nan 0.000 0.499 33 D N 1.114 121.399 120.400 -0.192 0.000 2.228 33 D HA -0.100 4.539 4.640 -0.003 0.000 0.203 33 D C 0.672 176.678 176.300 -0.489 0.000 0.988 33 D CA 1.193 54.975 54.000 -0.364 0.000 0.864 33 D CB -0.412 40.066 40.800 -0.537 0.000 0.928 33 D HN 0.697 nan 8.370 nan 0.000 0.469 34 Y N 0.047 120.278 120.300 -0.115 0.000 2.532 34 Y HA 0.190 4.738 4.550 -0.003 0.000 0.283 34 Y C 0.878 176.740 175.900 -0.064 0.000 1.181 34 Y CA -0.468 57.588 58.100 -0.074 0.000 1.256 34 Y CB -0.017 38.401 38.460 -0.071 0.000 1.112 34 Y HN -0.285 nan 8.280 nan 0.000 0.521 35 K N 0.493 120.896 120.400 0.003 0.000 2.382 35 K HA 0.301 4.619 4.320 -0.003 0.000 0.275 35 K C 1.128 177.729 176.600 0.001 0.000 1.009 35 K CA 1.162 57.441 56.287 -0.012 0.000 0.970 35 K CB 0.160 32.634 32.500 -0.044 0.000 0.934 35 K HN 0.490 nan 8.250 nan 0.000 0.479 36 G N 2.771 111.579 108.800 0.013 0.000 2.195 36 G HA2 -0.176 3.783 3.960 -0.003 0.000 0.224 36 G HA3 -0.176 3.783 3.960 -0.003 0.000 0.224 36 G C -0.576 174.372 174.900 0.080 0.000 0.990 36 G CA -0.128 44.992 45.100 0.033 0.000 0.639 36 G HN 0.531 nan 8.290 nan 0.000 0.514 37 K N -0.401 120.060 120.400 0.101 0.000 2.469 37 K HA 0.506 4.824 4.320 -0.003 0.000 0.254 37 K C -1.135 175.574 176.600 0.181 0.000 0.939 37 K CA -0.996 55.395 56.287 0.174 0.000 0.812 37 K CB 1.998 34.612 32.500 0.191 0.000 1.301 37 K HN 0.027 nan 8.250 nan 0.000 0.433 38 Y N 0.673 121.037 120.300 0.106 0.000 2.397 38 Y HA 0.134 4.683 4.550 -0.002 0.000 0.335 38 Y C 0.338 176.299 175.900 0.102 0.000 1.213 38 Y CA 0.285 58.448 58.100 0.106 0.000 1.391 38 Y CB 0.935 39.477 38.460 0.137 0.000 1.293 38 Y HN 0.159 nan 8.280 nan 0.000 0.557 39 V N 3.538 123.554 119.914 0.170 0.000 2.789 39 V HA 0.373 4.491 4.120 -0.003 0.000 0.311 39 V C -1.057 175.121 176.094 0.141 0.000 1.073 39 V CA -1.059 61.301 62.300 0.100 0.000 0.921 39 V CB 1.999 33.815 31.823 -0.012 0.000 1.009 39 V HN 0.387 nan 8.190 nan 0.000 0.426 40 V N 4.910 124.871 119.914 0.078 0.000 2.266 40 V HA 0.368 4.487 4.120 -0.003 0.000 0.271 40 V C -0.757 175.382 176.094 0.076 0.000 1.032 40 V CA -0.318 62.013 62.300 0.051 0.000 0.806 40 V CB 0.886 32.624 31.823 -0.142 0.000 1.052 40 V HN 0.674 nan 8.190 nan 0.000 0.449 41 F N 7.999 127.923 119.950 -0.043 0.000 2.391 41 F HA 0.735 5.260 4.527 -0.003 0.000 0.359 41 F C -0.459 175.261 175.800 -0.133 0.000 1.122 41 F CA -1.911 56.002 58.000 -0.145 0.000 1.120 41 F CB 0.808 39.725 39.000 -0.139 0.000 1.142 41 F HN 0.439 nan 8.300 nan 0.000 0.483 42 F N 5.067 124.585 119.950 -0.720 0.000 2.576 42 F HA 0.783 5.309 4.527 -0.002 0.000 0.313 42 F C -2.051 173.269 175.800 -0.801 0.000 1.078 42 F CA -1.960 55.643 58.000 -0.660 0.000 0.921 42 F CB 0.814 39.515 39.000 -0.498 0.000 1.232 42 F HN 0.166 nan 8.300 nan 0.000 0.459 43 F N 2.142 121.826 119.950 -0.443 0.000 2.483 43 F HA 0.656 5.181 4.527 -0.003 0.000 0.329 43 F C -0.649 175.089 175.800 -0.104 0.000 1.064 43 F CA -0.904 56.820 58.000 -0.460 0.000 0.986 43 F CB 1.784 40.589 39.000 -0.325 0.000 1.218 43 F HN 0.599 nan 8.300 nan 0.000 0.484 44 Y N -0.045 120.282 120.300 0.046 0.000 2.470 44 Y HA 0.555 5.104 4.550 -0.002 0.000 0.341 44 Y C -2.747 173.189 175.900 0.059 0.000 1.021 44 Y CA -2.936 55.230 58.100 0.110 0.000 1.025 44 Y CB 0.839 39.395 38.460 0.161 0.000 1.266 44 Y HN 0.244 nan 8.280 nan 0.000 0.448 45 P HA -0.208 nan 4.420 nan 0.000 0.207 45 P C -0.463 176.784 177.300 -0.088 0.000 1.115 45 P CA 2.201 65.286 63.100 -0.025 0.000 0.956 45 P CB 0.241 31.966 31.700 0.041 0.000 0.774 46 L N -4.061 117.172 121.223 0.017 0.000 2.397 46 L HA 0.393 4.731 4.340 -0.003 0.000 0.251 46 L C -0.376 176.470 176.870 -0.042 0.000 1.064 46 L CA -1.138 53.675 54.840 -0.046 0.000 0.859 46 L CB 1.541 43.532 42.059 -0.114 0.000 1.468 46 L HN -0.254 nan 8.230 nan 0.000 0.411 47 D N -0.563 119.685 120.400 -0.252 0.000 2.387 47 D HA 0.396 5.035 4.640 -0.003 0.000 0.251 47 D C -0.253 175.398 176.300 -1.081 0.000 1.141 47 D CA 0.048 53.450 54.000 -0.998 0.000 0.987 47 D CB 0.558 40.966 40.800 -0.653 0.000 1.116 47 D HN 0.344 nan 8.370 nan 0.000 0.491 48 F N -1.343 117.443 119.950 -1.939 0.000 3.048 48 F HA -0.262 4.263 4.527 -0.003 0.000 0.269 48 F C 1.166 176.623 175.800 -0.572 0.000 0.960 48 F CA 0.762 58.239 58.000 -0.872 0.000 0.909 48 F CB -2.248 36.439 39.000 -0.522 0.000 0.837 48 F HN 0.249 nan 8.300 nan 0.000 0.768 49 T N -3.942 110.315 114.554 -0.495 0.000 2.688 49 T HA 0.793 5.142 4.350 -0.003 0.000 0.249 49 T C 0.761 175.041 174.700 -0.701 0.000 0.944 49 T CA 0.037 61.657 62.100 -0.801 0.000 1.058 49 T CB 0.992 69.562 68.868 -0.496 0.000 1.673 49 T HN -0.110 nan 8.240 nan 0.000 0.565 50 F N -0.704 119.341 119.950 0.158 0.000 2.373 50 F HA 0.376 4.902 4.527 -0.002 0.000 0.253 50 F C 2.654 178.544 175.800 0.150 0.000 0.954 50 F CA -0.396 57.696 58.000 0.154 0.000 1.136 50 F CB -1.128 37.939 39.000 0.111 0.000 1.342 50 F HN 0.238 nan 8.300 nan 0.000 0.701 51 V N 0.481 120.583 119.914 0.314 0.000 2.370 51 V HA -0.304 3.814 4.120 -0.003 0.000 0.252 51 V C 2.296 178.504 176.094 0.189 0.000 1.068 51 V CA 2.303 64.732 62.300 0.216 0.000 1.061 51 V CB -1.205 30.735 31.823 0.194 0.000 0.656 51 V HN 0.382 nan 8.190 nan 0.000 0.455 52 S N 0.456 116.280 115.700 0.207 0.000 2.359 52 S HA -0.153 4.315 4.470 -0.003 0.000 0.222 52 S C 0.255 174.944 174.600 0.148 0.000 1.038 52 S CA 2.168 60.500 58.200 0.220 0.000 1.051 52 S CB -1.594 61.775 63.200 0.283 0.000 0.944 52 S HN 0.606 nan 8.310 nan 0.000 0.433 53 P HA -0.138 nan 4.420 nan 0.000 0.216 53 P C 1.729 179.000 177.300 -0.049 0.000 1.150 53 P CA 1.877 64.948 63.100 -0.047 0.000 0.837 53 P CB -0.688 30.994 31.700 -0.029 0.000 0.786 54 T N -2.672 111.902 114.554 0.034 0.000 2.946 54 T HA -0.149 4.199 4.350 -0.003 0.000 0.271 54 T C 1.711 176.403 174.700 -0.013 0.000 1.104 54 T CA 1.213 63.318 62.100 0.009 0.000 1.114 54 T CB -0.630 68.263 68.868 0.040 0.000 0.867 54 T HN 0.244 nan 8.240 nan 0.000 0.513 55 E N 0.506 120.722 120.200 0.027 0.000 2.075 55 E HA 0.165 4.514 4.350 -0.003 0.000 0.190 55 E C 2.237 178.882 176.600 0.075 0.000 0.969 55 E CA 0.935 57.367 56.400 0.053 0.000 0.815 55 E CB -0.125 29.672 29.700 0.162 0.000 0.776 55 E HN 0.696 nan 8.360 nan 0.000 0.457 56 I N 1.531 122.126 120.570 0.041 0.000 2.676 56 I HA -0.130 4.039 4.170 -0.003 0.000 0.259 56 I C 2.233 178.337 176.117 -0.022 0.000 1.194 56 I CA 0.627 61.961 61.300 0.056 0.000 1.473 56 I CB -0.066 37.892 38.000 -0.071 0.000 1.096 56 I HN 0.063 nan 8.210 nan 0.000 0.443 57 I N 1.243 121.757 120.570 -0.093 0.000 2.333 57 I HA -0.013 4.156 4.170 -0.003 0.000 0.246 57 I C 2.566 178.645 176.117 -0.062 0.000 1.106 57 I CA 1.757 62.999 61.300 -0.096 0.000 1.411 57 I CB -1.912 36.014 38.000 -0.124 0.000 1.082 57 I HN 0.220 nan 8.210 nan 0.000 0.420 58 A N 1.230 123.995 122.820 -0.092 0.000 1.917 58 A HA -0.221 4.097 4.320 -0.003 0.000 0.219 58 A C 2.073 179.555 177.584 -0.169 0.000 1.182 58 A CA 1.999 53.945 52.037 -0.152 0.000 0.633 58 A CB -1.298 17.561 19.000 -0.235 0.000 0.819 58 A HN 0.470 nan 8.150 nan 0.000 0.448 59 F N -0.329 119.535 119.950 -0.144 0.000 2.206 59 F HA -0.057 4.468 4.527 -0.002 0.000 0.298 59 F C 2.944 178.692 175.800 -0.087 0.000 1.090 59 F CA 1.324 59.217 58.000 -0.177 0.000 1.323 59 F CB -0.453 38.297 39.000 -0.417 0.000 1.028 59 F HN 0.252 nan 8.300 nan 0.000 0.492 60 S N -0.201 115.562 115.700 0.105 0.000 2.355 60 S HA -0.175 4.293 4.470 -0.003 0.000 0.222 60 S C 1.858 176.492 174.600 0.056 0.000 1.031 60 S CA 1.740 59.978 58.200 0.063 0.000 0.993 60 S CB -0.365 62.839 63.200 0.008 0.000 0.859 60 S HN 0.266 nan 8.310 nan 0.000 0.453 61 D N 1.000 121.415 120.400 0.026 0.000 2.097 61 D HA -0.031 4.608 4.640 -0.003 0.000 0.195 61 D C 1.759 178.088 176.300 0.048 0.000 0.989 61 D CA 1.001 55.012 54.000 0.018 0.000 0.827 61 D CB -0.285 40.507 40.800 -0.013 0.000 0.966 61 D HN 0.419 nan 8.370 nan 0.000 0.456 62 R N 0.598 121.140 120.500 0.070 0.000 2.363 62 R HA 0.291 4.630 4.340 -0.003 0.000 0.236 62 R C 1.572 178.036 176.300 0.273 0.000 0.966 62 R CA 0.082 56.249 56.100 0.112 0.000 1.100 62 R CB 0.140 30.486 30.300 0.076 0.000 1.125 62 R HN 0.023 nan 8.270 nan 0.000 0.514 63 A N 1.045 124.015 122.820 0.250 0.000 2.178 63 A HA -0.201 4.117 4.320 -0.003 0.000 0.218 63 A C 1.948 179.691 177.584 0.266 0.000 1.157 63 A CA 1.263 53.487 52.037 0.311 0.000 0.689 63 A CB -0.129 18.972 19.000 0.168 0.000 0.787 63 A HN 0.252 nan 8.150 nan 0.000 0.465 64 E N 0.668 120.965 120.200 0.161 0.000 2.017 64 E HA -0.181 4.167 4.350 -0.003 0.000 0.193 64 E C 1.812 178.456 176.600 0.074 0.000 0.997 64 E CA 1.739 58.197 56.400 0.096 0.000 0.804 64 E CB -0.298 29.431 29.700 0.048 0.000 0.757 64 E HN 0.686 nan 8.360 nan 0.000 0.448 65 E N -0.950 119.254 120.200 0.007 0.000 2.273 65 E HA -0.202 4.147 4.350 -0.003 0.000 0.198 65 E C 1.775 178.243 176.600 -0.219 0.000 1.002 65 E CA 0.900 57.215 56.400 -0.141 0.000 0.828 65 E CB -0.219 29.319 29.700 -0.270 0.000 0.747 65 E HN 0.347 nan 8.360 nan 0.000 0.491 66 F N 0.744 120.732 119.950 0.064 0.000 2.335 66 F HA -0.019 4.507 4.527 -0.002 0.000 0.296 66 F C 2.158 178.006 175.800 0.080 0.000 1.091 66 F CA 0.468 58.518 58.000 0.084 0.000 1.399 66 F CB 0.209 39.276 39.000 0.111 0.000 1.067 66 F HN -0.187 nan 8.300 nan 0.000 0.520 67 K N 0.705 121.239 120.400 0.224 0.000 2.217 67 K HA -0.039 4.279 4.320 -0.003 0.000 0.202 67 K C 1.537 178.199 176.600 0.103 0.000 1.051 67 K CA 0.839 57.221 56.287 0.157 0.000 0.952 67 K CB -0.470 32.107 32.500 0.128 0.000 0.736 67 K HN 0.252 nan 8.250 nan 0.000 0.453 68 K N 0.733 121.172 120.400 0.066 0.000 2.504 68 K HA 0.033 4.352 4.320 -0.003 0.000 0.195 68 K C 1.252 177.872 176.600 0.032 0.000 1.036 68 K CA 0.566 56.873 56.287 0.033 0.000 0.984 68 K CB 0.114 32.613 32.500 -0.001 0.000 0.788 68 K HN 0.152 nan 8.250 nan 0.000 0.488 69 L N 0.331 121.585 121.223 0.053 0.000 2.959 69 L HA 0.131 4.470 4.340 -0.003 0.000 0.259 69 L C 0.326 177.255 176.870 0.099 0.000 1.185 69 L CA -0.260 54.611 54.840 0.050 0.000 0.998 69 L CB -0.220 41.852 42.059 0.021 0.000 1.337 69 L HN 0.260 nan 8.230 nan 0.000 0.555 70 N N 0.715 119.487 118.700 0.121 0.000 2.727 70 N HA -0.244 4.494 4.740 -0.003 0.000 0.249 70 N C -0.490 175.145 175.510 0.210 0.000 1.048 70 N CA 0.399 53.538 53.050 0.148 0.000 0.714 70 N CB -0.596 37.970 38.487 0.131 0.000 0.959 70 N HN 0.398 nan 8.380 nan 0.000 0.544 71 C N 1.427 120.872 119.300 0.242 0.000 2.319 71 C HA 0.395 4.853 4.460 -0.003 0.000 0.323 71 C C 0.056 175.200 174.990 0.257 0.000 1.277 71 C CA -0.648 58.555 59.018 0.308 0.000 1.517 71 C CB 1.460 29.443 27.740 0.406 0.000 2.206 71 C HN 0.372 nan 8.230 nan 0.000 0.486 72 Q N 3.530 123.439 119.800 0.182 0.000 2.243 72 Q HA 0.508 4.846 4.340 -0.003 0.000 0.252 72 Q C -0.832 175.147 176.000 -0.035 0.000 0.909 72 Q CA -0.056 55.794 55.803 0.078 0.000 0.922 72 Q CB 2.027 30.791 28.738 0.045 0.000 1.215 72 Q HN 0.725 nan 8.270 nan 0.000 0.427 73 V N 5.082 124.945 119.914 -0.085 0.000 2.435 73 V HA 0.488 4.607 4.120 -0.003 0.000 0.290 73 V C -0.149 175.889 176.094 -0.094 0.000 1.030 73 V CA -0.571 61.633 62.300 -0.161 0.000 0.881 73 V CB 1.716 33.355 31.823 -0.308 0.000 0.983 73 V HN 0.561 nan 8.190 nan 0.000 0.445 74 I N 3.553 124.104 120.570 -0.032 0.000 2.582 74 I HA 0.672 4.841 4.170 -0.003 0.000 0.292 74 I C 0.396 176.421 176.117 -0.153 0.000 1.066 74 I CA -0.274 61.013 61.300 -0.021 0.000 1.053 74 I CB 1.824 39.835 38.000 0.018 0.000 1.241 74 I HN 0.691 nan 8.210 nan 0.000 0.421 75 G N 2.986 111.566 108.800 -0.366 0.000 2.453 75 G HA2 0.863 4.821 3.960 -0.003 0.000 0.323 75 G HA3 0.863 4.821 3.960 -0.003 0.000 0.323 75 G C -1.340 173.141 174.900 -0.698 0.000 1.198 75 G CA -0.583 43.854 45.100 -1.106 0.000 0.959 75 G HN 0.891 nan 8.290 nan 0.000 0.482 76 A N -0.009 122.288 122.820 -0.872 0.000 2.606 76 A HA 0.934 5.252 4.320 -0.003 0.000 0.293 76 A C -0.318 176.852 177.584 -0.690 0.000 1.082 76 A CA 0.062 51.738 52.037 -0.603 0.000 0.685 76 A CB 1.668 20.250 19.000 -0.696 0.000 1.284 76 A HN 2.219 nan 8.150 nan 0.000 0.408 77 S N -0.735 114.710 115.700 -0.425 0.000 2.596 77 S HA 0.511 4.980 4.470 -0.003 0.000 0.270 77 S C 0.483 174.993 174.600 -0.151 0.000 1.155 77 S CA 0.082 58.006 58.200 -0.460 0.000 0.827 77 S CB 0.831 63.586 63.200 -0.741 0.000 1.130 77 S HN 2.043 nan 8.310 nan 0.000 0.467 78 V N -1.212 118.607 119.914 -0.158 0.000 3.380 78 V HA 0.203 4.322 4.120 -0.003 0.000 0.268 78 V C 0.334 176.365 176.094 -0.106 0.000 1.168 78 V CA 0.517 62.751 62.300 -0.110 0.000 1.156 78 V CB -1.279 30.472 31.823 -0.120 0.000 0.785 78 V HN 0.770 nan 8.190 nan 0.000 0.487 79 D N 2.665 122.990 120.400 -0.126 0.000 2.423 79 D HA 0.177 4.815 4.640 -0.003 0.000 0.238 79 D C 0.909 177.027 176.300 -0.303 0.000 1.142 79 D CA 0.950 54.839 54.000 -0.185 0.000 0.884 79 D CB 1.566 42.270 40.800 -0.160 0.000 1.199 79 D HN 0.632 nan 8.370 nan 0.000 0.438 80 S N 1.543 117.118 115.700 -0.209 0.000 2.612 80 S HA -0.054 4.415 4.470 -0.003 0.000 0.253 80 S C 1.448 175.889 174.600 -0.265 0.000 1.346 80 S CA -0.215 57.913 58.200 -0.120 0.000 0.976 80 S CB 0.464 63.653 63.200 -0.019 0.000 0.949 80 S HN 0.596 nan 8.310 nan 0.000 0.584 81 H N -0.119 118.759 119.070 -0.319 0.000 2.436 81 H HA 0.065 4.619 4.556 -0.003 0.000 0.294 81 H C 1.597 176.746 175.328 -0.299 0.000 1.048 81 H CA 0.897 56.717 56.048 -0.380 0.000 1.353 81 H CB -1.015 28.345 29.762 -0.671 0.000 1.414 81 H HN 0.608 nan 8.280 nan 0.000 0.536 82 F N 1.176 120.784 119.950 -0.571 0.000 2.269 82 F HA -0.120 4.405 4.527 -0.004 0.000 0.301 82 F C 2.863 178.670 175.800 0.011 0.000 1.082 82 F CA 1.142 59.008 58.000 -0.224 0.000 1.360 82 F CB -0.560 38.265 39.000 -0.292 0.000 1.041 82 F HN 0.316 nan 8.300 nan 0.000 0.512 83 C N -0.688 118.684 119.300 0.121 0.000 2.468 83 C HA -0.080 4.378 4.460 -0.003 0.000 0.277 83 C C 2.902 178.065 174.990 0.288 0.000 1.400 83 C CA 0.621 59.751 59.018 0.187 0.000 1.770 83 C CB -1.261 26.516 27.740 0.061 0.000 1.905 83 C HN 0.375 nan 8.230 nan 0.000 0.519 84 H N -0.214 118.998 119.070 0.237 0.000 2.403 84 H HA 0.031 4.586 4.556 -0.002 0.000 0.298 84 H C 2.002 177.490 175.328 0.268 0.000 1.059 84 H CA 1.414 57.624 56.048 0.269 0.000 1.363 84 H CB -0.624 29.282 29.762 0.239 0.000 1.410 84 H HN 0.398 nan 8.280 nan 0.000 0.528 85 L N 0.967 122.439 121.223 0.415 0.000 1.994 85 L HA -0.059 4.279 4.340 -0.003 0.000 0.208 85 L C 2.456 179.501 176.870 0.292 0.000 1.071 85 L CA 1.874 56.910 54.840 0.328 0.000 0.745 85 L CB -1.010 41.271 42.059 0.370 0.000 0.892 85 L HN 0.189 nan 8.230 nan 0.000 0.431 86 A N -1.859 121.171 122.820 0.350 0.000 2.032 86 A HA -0.283 4.035 4.320 -0.003 0.000 0.221 86 A C 2.074 179.945 177.584 0.479 0.000 1.165 86 A CA 1.826 54.099 52.037 0.393 0.000 0.645 86 A CB -1.227 18.036 19.000 0.438 0.000 0.807 86 A HN 0.743 nan 8.150 nan 0.000 0.453 87 W N 0.625 121.981 121.300 0.094 0.000 2.640 87 W HA 0.082 4.740 4.660 -0.003 0.000 0.268 87 W C 1.658 178.114 176.519 -0.105 0.000 1.263 87 W CA 0.701 57.904 57.345 -0.236 0.000 1.344 87 W CB -0.225 28.872 29.460 -0.604 0.000 1.093 87 W HN 0.427 nan 8.180 nan 0.000 0.603 88 I N -0.874 119.708 120.570 0.020 0.000 2.617 88 I HA -0.008 4.160 4.170 -0.003 0.000 0.256 88 I C 1.054 177.147 176.117 -0.041 0.000 1.167 88 I CA 1.532 62.766 61.300 -0.110 0.000 1.469 88 I CB -1.089 36.888 38.000 -0.039 0.000 1.098 88 I HN -0.214 nan 8.210 nan 0.000 0.436 89 N N 1.292 120.030 118.700 0.063 0.000 2.410 89 N HA 0.129 4.868 4.740 -0.003 0.000 0.231 89 N C -0.523 175.052 175.510 0.110 0.000 1.172 89 N CA 0.272 53.371 53.050 0.081 0.000 0.849 89 N CB 0.081 38.635 38.487 0.113 0.000 1.116 89 N HN 0.366 nan 8.380 nan 0.000 0.485 90 T N 2.500 117.106 114.554 0.088 0.000 2.906 90 T HA 0.245 4.593 4.350 -0.003 0.000 0.302 90 T C -2.647 172.081 174.700 0.047 0.000 1.002 90 T CA -1.290 60.893 62.100 0.139 0.000 0.988 90 T CB 2.582 71.646 68.868 0.327 0.000 0.972 90 T HN 0.024 nan 8.240 nan 0.000 0.447 91 P HA -0.050 nan 4.420 nan 0.000 0.261 91 P C 0.630 177.935 177.300 0.009 0.000 1.158 91 P CA 0.245 63.357 63.100 0.020 0.000 0.758 91 P CB 1.005 32.728 31.700 0.039 0.000 0.763 92 K N 3.495 123.877 120.400 -0.030 0.000 2.015 92 K HA -0.214 4.105 4.320 -0.003 0.000 0.216 92 K C 1.894 178.502 176.600 0.013 0.000 1.052 92 K CA 1.889 58.152 56.287 -0.039 0.000 0.937 92 K CB -0.380 32.089 32.500 -0.052 0.000 0.719 92 K HN 0.503 nan 8.250 nan 0.000 0.446 93 K N 1.497 121.910 120.400 0.021 0.000 2.589 93 K HA -0.207 4.111 4.320 -0.003 0.000 0.195 93 K C 0.612 177.252 176.600 0.065 0.000 1.042 93 K CA 1.466 57.776 56.287 0.038 0.000 0.940 93 K CB -0.233 32.285 32.500 0.029 0.000 0.776 93 K HN 0.414 nan 8.250 nan 0.000 0.487 94 Q N -0.236 119.616 119.800 0.086 0.000 2.141 94 Q HA 0.231 4.570 4.340 -0.003 0.000 0.248 94 Q C -0.032 176.085 176.000 0.194 0.000 0.834 94 Q CA 0.105 55.985 55.803 0.128 0.000 1.096 94 Q CB 0.798 29.612 28.738 0.127 0.000 1.189 94 Q HN 0.542 nan 8.270 nan 0.000 0.471 95 G N 0.218 109.130 108.800 0.187 0.000 2.148 95 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.254 95 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.254 95 G C 0.360 175.450 174.900 0.317 0.000 0.981 95 G CA -0.024 45.241 45.100 0.276 0.000 0.670 95 G HN 0.523 nan 8.290 nan 0.000 0.528 96 G N -1.422 107.460 108.800 0.136 0.000 2.531 96 G HA2 0.678 4.637 3.960 -0.003 0.000 0.313 96 G HA3 0.678 4.637 3.960 -0.003 0.000 0.313 96 G C 1.046 175.675 174.900 -0.453 0.000 1.238 96 G CA -0.306 44.736 45.100 -0.097 0.000 0.994 96 G HN 0.345 nan 8.290 nan 0.000 0.493 97 L N 0.198 120.961 121.223 -0.767 0.000 2.187 97 L HA 0.412 4.751 4.340 -0.003 0.000 0.197 97 L C 1.621 178.292 176.870 -0.333 0.000 1.090 97 L CA 1.081 55.518 54.840 -0.672 0.000 0.781 97 L CB -0.781 40.765 42.059 -0.855 0.000 0.956 97 L HN 0.958 nan 8.230 nan 0.000 0.463 98 G N -0.753 107.899 108.800 -0.246 0.000 2.631 98 G HA2 -0.138 3.821 3.960 -0.003 0.000 0.504 98 G HA3 -0.138 3.821 3.960 -0.003 0.000 0.504 98 G C -2.775 172.057 174.900 -0.113 0.000 1.306 98 G CA -1.152 43.869 45.100 -0.131 0.000 0.897 98 G HN 0.029 nan 8.290 nan 0.000 0.520 99 P HA 0.327 nan 4.420 nan 0.000 0.261 99 P C -0.074 177.190 177.300 -0.061 0.000 1.173 99 P CA 0.425 63.495 63.100 -0.050 0.000 0.760 99 P CB 0.400 32.081 31.700 -0.032 0.000 0.783 100 M N 3.848 123.419 119.600 -0.048 0.000 2.364 100 M HA 0.305 4.783 4.480 -0.003 0.000 0.334 100 M C 0.834 177.127 176.300 -0.011 0.000 1.107 100 M CA -0.148 55.126 55.300 -0.044 0.000 0.988 100 M CB 1.191 33.758 32.600 -0.054 0.000 1.673 100 M HN 0.120 nan 8.290 nan 0.000 0.441 101 N N 2.222 120.924 118.700 0.002 0.000 2.402 101 N HA 0.123 4.862 4.740 -0.003 0.000 0.174 101 N C -0.164 175.369 175.510 0.038 0.000 1.027 101 N CA 0.521 53.586 53.050 0.026 0.000 0.891 101 N CB 0.299 38.809 38.487 0.038 0.000 1.016 101 N HN 0.450 nan 8.380 nan 0.000 0.439 102 I N 2.217 122.808 120.570 0.035 0.000 2.664 102 I HA 0.298 4.466 4.170 -0.003 0.000 0.308 102 I C -2.183 173.950 176.117 0.027 0.000 0.984 102 I CA -2.671 58.651 61.300 0.038 0.000 1.213 102 I CB 1.624 39.652 38.000 0.046 0.000 1.379 102 I HN -0.068 nan 8.210 nan 0.000 0.501 103 P HA 0.264 nan 4.420 nan 0.000 0.288 103 P C -1.576 175.721 177.300 -0.005 0.000 1.267 103 P CA -0.426 62.693 63.100 0.031 0.000 0.815 103 P CB 1.152 32.889 31.700 0.061 0.000 0.989 104 L N 3.416 124.633 121.223 -0.010 0.000 2.305 104 L HA 0.411 4.750 4.340 -0.003 0.000 0.284 104 L C 0.412 177.285 176.870 0.005 0.000 1.013 104 L CA -0.881 53.905 54.840 -0.089 0.000 0.819 104 L CB 1.296 43.206 42.059 -0.248 0.000 1.227 104 L HN 0.192 nan 8.230 nan 0.000 0.417 105 V N 3.005 122.911 119.914 -0.013 0.000 2.472 105 V HA 0.551 4.669 4.120 -0.003 0.000 0.290 105 V C 0.241 176.405 176.094 0.116 0.000 1.037 105 V CA -0.222 62.114 62.300 0.059 0.000 0.908 105 V CB 2.028 33.863 31.823 0.020 0.000 0.985 105 V HN 0.892 nan 8.190 nan 0.000 0.454 106 S N 3.906 119.687 115.700 0.134 0.000 2.430 106 S HA 0.337 4.805 4.470 -0.003 0.000 0.289 106 S C -0.323 174.280 174.600 0.005 0.000 1.143 106 S CA -0.347 57.903 58.200 0.084 0.000 1.067 106 S CB 0.470 63.688 63.200 0.031 0.000 0.964 106 S HN 1.006 nan 8.310 nan 0.000 0.485 107 D N 6.047 126.441 120.400 -0.010 0.000 2.590 107 D HA 0.370 5.008 4.640 -0.003 0.000 0.280 107 D C -1.093 175.191 176.300 -0.027 0.000 1.197 107 D CA -2.132 51.857 54.000 -0.017 0.000 0.967 107 D CB 1.025 41.822 40.800 -0.006 0.000 0.987 107 D HN 0.315 nan 8.370 nan 0.000 0.508 108 P HA -0.186 nan 4.420 nan 0.000 0.216 108 P C 0.782 178.068 177.300 -0.024 0.000 1.153 108 P CA 1.098 64.185 63.100 -0.022 0.000 0.848 108 P CB 0.054 31.755 31.700 0.001 0.000 0.787 109 K N -0.311 120.081 120.400 -0.013 0.000 2.525 109 K HA 0.097 4.416 4.320 -0.003 0.000 0.192 109 K C 0.803 177.391 176.600 -0.020 0.000 1.029 109 K CA -0.111 56.169 56.287 -0.012 0.000 1.029 109 K CB -0.374 32.126 32.500 -0.000 0.000 0.814 109 K HN -0.157 nan 8.250 nan 0.000 0.503 110 R N -0.180 120.302 120.500 -0.031 0.000 4.023 110 R HA -0.216 4.122 4.340 -0.003 0.000 0.368 110 R C 1.353 177.634 176.300 -0.030 0.000 1.187 110 R CA 1.373 57.444 56.100 -0.049 0.000 1.089 110 R CB -2.755 27.504 30.300 -0.068 0.000 1.574 110 R HN 0.718 nan 8.270 nan 0.000 0.564 111 T N -2.127 112.427 114.554 0.000 0.000 2.821 111 T HA -0.027 4.321 4.350 -0.003 0.000 0.267 111 T C 1.709 176.445 174.700 0.060 0.000 1.046 111 T CA 1.436 63.549 62.100 0.022 0.000 1.139 111 T CB -0.137 68.752 68.868 0.035 0.000 0.871 111 T HN 0.374 nan 8.240 nan 0.000 0.454 112 I N 1.922 122.543 120.570 0.086 0.000 2.252 112 I HA -0.033 4.136 4.170 -0.003 0.000 0.245 112 I C 3.261 179.492 176.117 0.190 0.000 1.102 112 I CA 1.176 62.590 61.300 0.190 0.000 1.385 112 I CB -0.800 37.281 38.000 0.135 0.000 1.064 112 I HN 0.332 nan 8.210 nan 0.000 0.414 113 A N 0.373 123.170 122.820 -0.039 0.000 1.972 113 A HA -0.232 4.086 4.320 -0.003 0.000 0.219 113 A C 2.297 179.793 177.584 -0.147 0.000 1.169 113 A CA 1.493 53.320 52.037 -0.349 0.000 0.635 113 A CB -0.549 18.196 19.000 -0.425 0.000 0.810 113 A HN 0.473 nan 8.150 nan 0.000 0.446 114 Q N -0.537 119.231 119.800 -0.054 0.000 2.046 114 Q HA -0.163 4.176 4.340 -0.003 0.000 0.200 114 Q C 1.411 177.410 176.000 -0.002 0.000 0.975 114 Q CA 1.418 57.204 55.803 -0.028 0.000 0.836 114 Q CB -0.180 28.545 28.738 -0.022 0.000 0.896 114 Q HN 0.586 nan 8.270 nan 0.000 0.428 115 D N -0.503 119.917 120.400 0.035 0.000 2.218 115 D HA -0.144 4.494 4.640 -0.003 0.000 0.204 115 D C 0.947 177.159 176.300 -0.146 0.000 0.976 115 D CA 1.196 55.178 54.000 -0.029 0.000 0.853 115 D CB 0.098 40.904 40.800 0.010 0.000 0.939 115 D HN 0.307 nan 8.370 nan 0.000 0.481 116 Y N -0.225 120.026 120.300 -0.082 0.000 2.457 116 Y HA 0.263 4.811 4.550 -0.003 0.000 0.263 116 Y C 1.555 177.427 175.900 -0.048 0.000 1.164 116 Y CA 0.102 58.092 58.100 -0.184 0.000 1.274 116 Y CB 0.525 38.827 38.460 -0.263 0.000 1.097 116 Y HN -0.076 nan 8.280 nan 0.000 0.523 117 G N 1.055 109.891 108.800 0.060 0.000 2.323 117 G HA2 -0.269 3.690 3.960 -0.003 0.000 0.292 117 G HA3 -0.269 3.690 3.960 -0.003 0.000 0.292 117 G C 0.602 175.567 174.900 0.109 0.000 1.040 117 G CA 0.758 45.896 45.100 0.064 0.000 0.942 117 G HN 0.583 nan 8.290 nan 0.000 0.506 118 V N -2.915 117.006 119.914 0.011 0.000 3.427 118 V HA 0.613 4.731 4.120 -0.003 0.000 0.305 118 V C 0.978 177.016 176.094 -0.094 0.000 1.412 118 V CA 0.021 62.327 62.300 0.010 0.000 1.086 118 V CB 0.420 32.130 31.823 -0.188 0.000 0.964 118 V HN 0.579 nan 8.190 nan 0.000 0.439 119 L N 2.487 123.633 121.223 -0.129 0.000 2.410 119 L HA 0.358 4.697 4.340 -0.003 0.000 0.273 119 L C 0.504 177.268 176.870 -0.176 0.000 1.152 119 L CA 0.215 54.943 54.840 -0.187 0.000 0.855 119 L CB 0.648 42.623 42.059 -0.140 0.000 1.129 119 L HN 0.410 nan 8.230 nan 0.000 0.463 120 K N 4.921 125.093 120.400 -0.381 0.000 2.319 120 K HA 0.396 4.714 4.320 -0.003 0.000 0.237 120 K C 1.067 177.524 176.600 -0.238 0.000 1.113 120 K CA 0.323 56.328 56.287 -0.469 0.000 1.072 120 K CB 0.409 32.303 32.500 -1.010 0.000 1.734 120 K HN 0.848 nan 8.250 nan 0.000 0.429 121 A N 2.946 125.692 122.820 -0.122 0.000 1.915 121 A HA -0.295 4.023 4.320 -0.003 0.000 0.220 121 A C 1.526 179.065 177.584 -0.075 0.000 1.198 121 A CA 2.383 54.371 52.037 -0.082 0.000 0.647 121 A CB -0.824 18.152 19.000 -0.041 0.000 0.825 121 A HN 0.980 nan 8.150 nan 0.000 0.456 122 D N -0.561 119.804 120.400 -0.059 0.000 2.411 122 D HA -0.128 4.511 4.640 -0.003 0.000 0.226 122 D C 0.730 176.994 176.300 -0.059 0.000 0.988 122 D CA 1.322 55.296 54.000 -0.043 0.000 0.938 122 D CB -0.307 40.483 40.800 -0.016 0.000 0.883 122 D HN 0.805 nan 8.370 nan 0.000 0.525 123 E N -2.749 117.396 120.200 -0.092 0.000 3.279 123 E HA 0.182 4.530 4.350 -0.003 0.000 0.132 123 E C 0.944 177.475 176.600 -0.116 0.000 0.907 123 E CA -0.346 55.998 56.400 -0.093 0.000 1.491 123 E CB -0.412 29.236 29.700 -0.086 0.000 1.021 123 E HN 0.088 nan 8.360 nan 0.000 0.390 124 G N 1.171 109.899 108.800 -0.119 0.000 2.361 124 G HA2 -0.279 3.680 3.960 -0.003 0.000 0.294 124 G HA3 -0.279 3.680 3.960 -0.003 0.000 0.294 124 G C -0.039 174.766 174.900 -0.158 0.000 1.004 124 G CA 1.076 46.101 45.100 -0.125 0.000 0.870 124 G HN 0.353 nan 8.290 nan 0.000 0.510 125 I N 0.086 120.529 120.570 -0.211 0.000 2.846 125 I HA 0.682 4.850 4.170 -0.003 0.000 0.307 125 I C 0.585 176.493 176.117 -0.348 0.000 1.053 125 I CA -1.599 59.551 61.300 -0.250 0.000 1.050 125 I CB 2.099 39.961 38.000 -0.230 0.000 1.239 125 I HN 0.336 nan 8.210 nan 0.000 0.439 126 S N 3.539 119.043 115.700 -0.327 0.000 2.509 126 S HA 0.678 5.146 4.470 -0.003 0.000 0.297 126 S C -0.195 174.245 174.600 -0.267 0.000 1.118 126 S CA -0.524 57.456 58.200 -0.367 0.000 1.074 126 S CB 0.773 63.717 63.200 -0.427 0.000 1.038 126 S HN 0.207 nan 8.310 nan 0.000 0.498 127 F N 1.400 121.288 119.950 -0.104 0.000 2.266 127 F HA 0.385 4.910 4.527 -0.002 0.000 0.287 127 F C 1.723 177.537 175.800 0.024 0.000 1.255 127 F CA -0.763 57.222 58.000 -0.024 0.000 1.201 127 F CB 0.407 39.401 39.000 -0.011 0.000 1.450 127 F HN 0.505 nan 8.300 nan 0.000 0.510 128 R N 0.403 121.097 120.500 0.323 0.000 3.235 128 R HA 0.332 4.670 4.340 -0.003 0.000 0.232 128 R C -0.160 176.240 176.300 0.167 0.000 1.475 128 R CA -0.299 55.945 56.100 0.239 0.000 1.405 128 R CB -0.413 30.015 30.300 0.214 0.000 1.266 128 R HN 0.665 nan 8.270 nan 0.000 0.650 129 G N 1.636 110.540 108.800 0.173 0.000 2.388 129 G HA2 0.515 4.474 3.960 -0.003 0.000 0.330 129 G HA3 0.515 4.474 3.960 -0.003 0.000 0.330 129 G C -1.240 173.574 174.900 -0.144 0.000 1.142 129 G CA -0.533 44.567 45.100 -0.001 0.000 0.908 129 G HN 0.363 nan 8.290 nan 0.000 0.473 130 L N 1.480 122.438 121.223 -0.442 0.000 2.410 130 L HA 0.760 5.099 4.340 -0.003 0.000 0.270 130 L C -1.579 174.909 176.870 -0.638 0.000 0.983 130 L CA -0.931 53.690 54.840 -0.366 0.000 0.822 130 L CB 1.535 43.544 42.059 -0.083 0.000 1.285 130 L HN 0.412 nan 8.230 nan 0.000 0.409 131 F N 6.178 126.224 119.950 0.161 0.000 2.460 131 F HA 0.410 4.936 4.527 -0.001 0.000 0.341 131 F C -0.023 175.890 175.800 0.189 0.000 1.130 131 F CA -0.741 57.394 58.000 0.224 0.000 0.962 131 F CB 1.647 40.868 39.000 0.368 0.000 1.171 131 F HN 0.298 nan 8.300 nan 0.000 0.436 132 I N 6.054 126.784 120.570 0.267 0.000 2.287 132 I HA 0.513 4.681 4.170 -0.003 0.000 0.290 132 I C -0.739 175.458 176.117 0.133 0.000 1.069 132 I CA -0.483 60.951 61.300 0.224 0.000 1.237 132 I CB 0.023 38.176 38.000 0.255 0.000 1.418 132 I HN 0.458 nan 8.210 nan 0.000 0.481 133 I N 7.169 127.803 120.570 0.106 0.000 2.437 133 I HA 0.631 4.799 4.170 -0.003 0.000 0.298 133 I C -0.238 175.694 176.117 -0.308 0.000 0.984 133 I CA -0.075 61.196 61.300 -0.048 0.000 1.214 133 I CB 1.167 39.195 38.000 0.047 0.000 1.365 133 I HN 0.763 nan 8.210 nan 0.000 0.469 134 D N 3.666 123.708 120.400 -0.596 0.000 2.469 134 D HA 0.166 4.804 4.640 -0.003 0.000 0.278 134 D C 0.506 176.477 176.300 -0.548 0.000 1.231 134 D CA 0.214 53.506 54.000 -1.181 0.000 1.075 134 D CB 0.159 40.195 40.800 -1.273 0.000 1.121 134 D HN 0.659 nan 8.370 nan 0.000 0.571 135 D N -1.423 118.723 120.400 -0.423 0.000 2.348 135 D HA -0.128 4.510 4.640 -0.003 0.000 0.216 135 D C 1.116 177.370 176.300 -0.077 0.000 0.970 135 D CA 0.869 54.812 54.000 -0.095 0.000 0.889 135 D CB -0.098 40.742 40.800 0.067 0.000 0.912 135 D HN 0.208 nan 8.370 nan 0.000 0.524 136 K N -0.585 119.747 120.400 -0.114 0.000 2.323 136 K HA 0.238 4.557 4.320 -0.003 0.000 0.197 136 K C 1.514 178.064 176.600 -0.082 0.000 1.043 136 K CA 0.828 57.070 56.287 -0.075 0.000 0.997 136 K CB 0.812 33.273 32.500 -0.066 0.000 0.807 136 K HN 0.364 nan 8.250 nan 0.000 0.497 137 G N 2.238 110.969 108.800 -0.115 0.000 2.192 137 G HA2 -0.179 3.780 3.960 -0.003 0.000 0.193 137 G HA3 -0.179 3.780 3.960 -0.003 0.000 0.193 137 G C 0.199 175.049 174.900 -0.084 0.000 0.999 137 G CA 0.034 45.078 45.100 -0.093 0.000 0.659 137 G HN 0.313 nan 8.290 nan 0.000 0.503 138 I N -0.530 119.976 120.570 -0.108 0.000 2.396 138 I HA 0.769 4.937 4.170 -0.003 0.000 0.292 138 I C 0.562 176.622 176.117 -0.096 0.000 0.999 138 I CA -1.279 59.968 61.300 -0.087 0.000 1.310 138 I CB 1.283 39.225 38.000 -0.097 0.000 1.404 138 I HN -0.036 nan 8.210 nan 0.000 0.496 139 L N 7.165 128.369 121.223 -0.031 0.000 2.477 139 L HA 0.205 4.543 4.340 -0.003 0.000 0.272 139 L C 0.936 177.774 176.870 -0.053 0.000 1.157 139 L CA 0.672 55.521 54.840 0.016 0.000 0.889 139 L CB 0.087 42.198 42.059 0.087 0.000 1.158 139 L HN 0.649 nan 8.230 nan 0.000 0.473 140 R N 2.385 122.802 120.500 -0.138 0.000 2.287 140 R HA 0.293 4.632 4.340 -0.003 0.000 0.197 140 R C -0.128 176.027 176.300 -0.242 0.000 0.900 140 R CA 0.209 56.092 56.100 -0.363 0.000 1.052 140 R CB 0.146 29.924 30.300 -0.869 0.000 1.117 140 R HN 0.643 nan 8.270 nan 0.000 0.568 141 Q N 0.888 120.670 119.800 -0.031 0.000 2.320 141 Q HA 0.351 4.689 4.340 -0.003 0.000 0.272 141 Q C -1.669 174.446 176.000 0.192 0.000 1.023 141 Q CA -0.752 55.138 55.803 0.145 0.000 0.855 141 Q CB 2.518 31.411 28.738 0.258 0.000 1.367 141 Q HN 0.123 nan 8.270 nan 0.000 0.406 142 I N 0.296 120.974 120.570 0.180 0.000 2.498 142 I HA 0.666 4.834 4.170 -0.003 0.000 0.290 142 I C -1.330 174.800 176.117 0.022 0.000 1.032 142 I CA 0.099 61.472 61.300 0.123 0.000 1.073 142 I CB 2.513 40.703 38.000 0.317 0.000 1.251 142 I HN 0.354 nan 8.210 nan 0.000 0.426 143 T N 7.970 122.455 114.554 -0.115 0.000 2.879 143 T HA 0.683 5.032 4.350 -0.003 0.000 0.290 143 T C -0.600 174.031 174.700 -0.115 0.000 0.993 143 T CA -0.239 61.827 62.100 -0.057 0.000 0.975 143 T CB 0.863 69.731 68.868 -0.000 0.000 0.981 143 T HN 0.505 nan 8.240 nan 0.000 0.439 144 I N 3.473 124.013 120.570 -0.050 0.000 2.533 144 I HA 0.472 4.641 4.170 -0.003 0.000 0.290 144 I C -0.806 175.293 176.117 -0.031 0.000 1.056 144 I CA -0.969 60.309 61.300 -0.037 0.000 1.057 144 I CB 2.332 40.318 38.000 -0.024 0.000 1.240 144 I HN 0.418 nan 8.210 nan 0.000 0.423 145 N N 3.307 122.007 118.700 -0.000 0.000 2.272 145 N HA 0.293 5.032 4.740 -0.003 0.000 0.305 145 N C -1.085 174.417 175.510 -0.014 0.000 1.103 145 N CA -0.612 52.437 53.050 -0.002 0.000 0.791 145 N CB 1.643 40.163 38.487 0.055 0.000 1.356 145 N HN 0.472 nan 8.380 nan 0.000 0.486 146 D N 1.186 121.553 120.400 -0.054 0.000 2.372 146 D HA 0.105 4.743 4.640 -0.003 0.000 0.243 146 D C 1.540 177.918 176.300 0.131 0.000 1.121 146 D CA -0.097 53.886 54.000 -0.029 0.000 0.898 146 D CB 0.930 41.702 40.800 -0.047 0.000 1.202 146 D HN 0.422 nan 8.370 nan 0.000 0.428 147 L N 3.850 125.222 121.223 0.249 0.000 2.040 147 L HA -0.216 4.123 4.340 -0.003 0.000 0.228 147 L C -0.352 176.617 176.870 0.164 0.000 1.092 147 L CA 1.469 56.441 54.840 0.219 0.000 0.805 147 L CB -2.090 40.097 42.059 0.214 0.000 0.905 147 L HN 0.529 nan 8.230 nan 0.000 0.443 148 P HA -0.062 nan 4.420 nan 0.000 0.231 148 P C 0.185 177.546 177.300 0.102 0.000 1.158 148 P CA 1.056 64.227 63.100 0.117 0.000 0.763 148 P CB 0.111 31.867 31.700 0.093 0.000 0.805 149 V N 0.475 120.447 119.914 0.097 0.000 2.380 149 V HA 0.473 4.591 4.120 -0.003 0.000 0.286 149 V C 0.934 177.082 176.094 0.090 0.000 1.015 149 V CA -0.809 61.538 62.300 0.080 0.000 0.834 149 V CB 1.212 33.068 31.823 0.056 0.000 1.009 149 V HN 0.039 nan 8.190 nan 0.000 0.428 150 G N 4.293 113.147 108.800 0.090 0.000 2.636 150 G HA2 0.381 4.339 3.960 -0.003 0.000 0.246 150 G HA3 0.381 4.339 3.960 -0.003 0.000 0.246 150 G C 0.032 174.974 174.900 0.070 0.000 1.216 150 G CA -0.300 44.856 45.100 0.094 0.000 0.854 150 G HN 0.644 nan 8.290 nan 0.000 0.572 151 R N -0.888 119.660 120.500 0.079 0.000 2.517 151 R HA 0.514 4.853 4.340 -0.003 0.000 0.250 151 R C 0.129 176.429 176.300 -0.001 0.000 1.213 151 R CA -0.354 55.783 56.100 0.062 0.000 1.146 151 R CB 0.871 31.243 30.300 0.120 0.000 1.279 151 R HN 0.469 nan 8.270 nan 0.000 0.597 152 S N -0.130 115.567 115.700 -0.005 0.000 2.594 152 S HA 0.156 4.624 4.470 -0.003 0.000 0.322 152 S C 0.849 175.396 174.600 -0.087 0.000 1.085 152 S CA -0.766 57.401 58.200 -0.054 0.000 1.116 152 S CB 1.163 64.353 63.200 -0.016 0.000 0.979 152 S HN 0.392 nan 8.310 nan 0.000 0.465 153 V N 4.482 124.242 119.914 -0.256 0.000 2.594 153 V HA -0.112 4.007 4.120 -0.003 0.000 0.253 153 V C 2.059 178.120 176.094 -0.055 0.000 1.069 153 V CA 1.898 64.018 62.300 -0.300 0.000 1.082 153 V CB -0.516 30.984 31.823 -0.538 0.000 0.680 153 V HN 0.754 nan 8.190 nan 0.000 0.469 154 D N -0.057 120.302 120.400 -0.069 0.000 2.078 154 D HA -0.193 4.446 4.640 -0.003 0.000 0.193 154 D C 2.200 178.506 176.300 0.010 0.000 0.990 154 D CA 1.651 55.627 54.000 -0.041 0.000 0.827 154 D CB -0.181 40.588 40.800 -0.052 0.000 0.975 154 D HN 0.456 nan 8.370 nan 0.000 0.451 155 E N 0.783 120.998 120.200 0.026 0.000 2.070 155 E HA -0.170 4.178 4.350 -0.003 0.000 0.197 155 E C 2.011 178.685 176.600 0.124 0.000 1.004 155 E CA 0.798 57.236 56.400 0.064 0.000 0.805 155 E CB -0.327 29.408 29.700 0.059 0.000 0.744 155 E HN 0.143 nan 8.360 nan 0.000 0.451 156 I N 0.318 120.990 120.570 0.169 0.000 2.361 156 I HA -0.183 3.985 4.170 -0.003 0.000 0.251 156 I C 2.241 178.542 176.117 0.306 0.000 1.133 156 I CA 0.692 62.156 61.300 0.273 0.000 1.413 156 I CB -1.066 37.160 38.000 0.376 0.000 1.073 156 I HN 0.233 nan 8.210 nan 0.000 0.424 157 L N 0.849 122.202 121.223 0.217 0.000 1.994 157 L HA -0.162 4.176 4.340 -0.003 0.000 0.208 157 L C 2.799 179.718 176.870 0.082 0.000 1.071 157 L CA 1.750 56.624 54.840 0.057 0.000 0.745 157 L CB -0.758 41.236 42.059 -0.108 0.000 0.892 157 L HN 0.139 nan 8.230 nan 0.000 0.431 158 R N -0.718 119.834 120.500 0.087 0.000 2.119 158 R HA -0.218 4.121 4.340 -0.003 0.000 0.246 158 R C 2.266 178.689 176.300 0.205 0.000 1.146 158 R CA 2.075 58.255 56.100 0.132 0.000 0.962 158 R CB -0.422 29.938 30.300 0.099 0.000 0.863 158 R HN 0.395 nan 8.270 nan 0.000 0.442 159 L N -0.165 121.173 121.223 0.192 0.000 1.988 159 L HA -0.166 4.173 4.340 -0.003 0.000 0.207 159 L C 2.487 179.539 176.870 0.303 0.000 1.071 159 L CA 1.075 56.047 54.840 0.219 0.000 0.744 159 L CB -0.503 41.745 42.059 0.315 0.000 0.893 159 L HN 0.055 nan 8.230 nan 0.000 0.433 160 V N -0.374 119.727 119.914 0.312 0.000 2.546 160 V HA -0.328 3.791 4.120 -0.003 0.000 0.254 160 V C 2.395 178.533 176.094 0.074 0.000 1.076 160 V CA 1.699 64.139 62.300 0.233 0.000 1.087 160 V CB -0.643 31.334 31.823 0.256 0.000 0.674 160 V HN 0.505 nan 8.190 nan 0.000 0.470 161 Q N -0.404 119.469 119.800 0.121 0.000 2.008 161 Q HA -0.017 4.321 4.340 -0.003 0.000 0.196 161 Q C 2.525 178.585 176.000 0.101 0.000 0.973 161 Q CA 1.424 57.315 55.803 0.146 0.000 0.826 161 Q CB -0.439 28.447 28.738 0.247 0.000 0.894 161 Q HN 0.616 nan 8.270 nan 0.000 0.439 162 A N 0.558 123.369 122.820 -0.014 0.000 1.917 162 A HA -0.221 4.098 4.320 -0.003 0.000 0.219 162 A C 1.810 179.125 177.584 -0.449 0.000 1.182 162 A CA 1.459 53.066 52.037 -0.716 0.000 0.633 162 A CB -0.828 17.743 19.000 -0.715 0.000 0.819 162 A HN 0.290 nan 8.150 nan 0.000 0.448 163 F N -0.176 119.717 119.950 -0.095 0.000 2.051 163 F HA -0.186 4.340 4.527 -0.002 0.000 0.296 163 F C 2.751 178.555 175.800 0.006 0.000 1.122 163 F CA 1.945 59.946 58.000 0.002 0.000 1.201 163 F CB -0.939 38.148 39.000 0.145 0.000 0.978 163 F HN 0.270 nan 8.300 nan 0.000 0.472 164 Q N -0.965 118.886 119.800 0.085 0.000 2.217 164 Q HA -0.274 4.065 4.340 -0.003 0.000 0.209 164 Q C 2.130 178.184 176.000 0.090 0.000 0.988 164 Q CA 1.985 57.795 55.803 0.012 0.000 0.878 164 Q CB -0.561 28.098 28.738 -0.132 0.000 0.909 164 Q HN 0.480 nan 8.270 nan 0.000 0.424 165 F N 1.180 121.074 119.950 -0.092 0.000 2.060 165 F HA -0.249 4.276 4.527 -0.003 0.000 0.295 165 F C 2.662 178.414 175.800 -0.080 0.000 1.120 165 F CA 1.953 59.865 58.000 -0.146 0.000 1.205 165 F CB -0.679 38.087 39.000 -0.389 0.000 0.986 165 F HN 0.106 nan 8.300 nan 0.000 0.470 166 T N -1.788 112.846 114.554 0.134 0.000 2.737 166 T HA -0.242 4.106 4.350 -0.003 0.000 0.269 166 T C 1.650 176.381 174.700 0.051 0.000 1.040 166 T CA 1.652 63.800 62.100 0.079 0.000 1.142 166 T CB -0.872 68.034 68.868 0.063 0.000 0.861 166 T HN 0.327 nan 8.240 nan 0.000 0.456 167 D N 1.807 122.269 120.400 0.104 0.000 2.087 167 D HA -0.073 4.566 4.640 -0.003 0.000 0.192 167 D C 2.026 178.347 176.300 0.034 0.000 0.993 167 D CA 1.413 55.475 54.000 0.103 0.000 0.828 167 D CB -0.260 40.639 40.800 0.165 0.000 0.968 167 D HN 0.376 nan 8.370 nan 0.000 0.448 168 K N -0.492 119.920 120.400 0.020 0.000 2.486 168 K HA -0.017 4.302 4.320 -0.003 0.000 0.194 168 K C 0.914 177.392 176.600 -0.204 0.000 1.033 168 K CA 0.570 56.827 56.287 -0.050 0.000 1.004 168 K CB 0.073 32.564 32.500 -0.016 0.000 0.798 168 K HN 0.249 nan 8.250 nan 0.000 0.495 169 H N -2.123 116.756 119.070 -0.317 0.000 3.058 169 H HA 0.260 4.814 4.556 -0.003 0.000 0.266 169 H C 0.854 176.081 175.328 -0.168 0.000 1.135 169 H CA 0.111 55.960 56.048 -0.331 0.000 1.174 169 H CB 0.967 30.313 29.762 -0.693 0.000 1.581 169 H HN 0.137 nan 8.280 nan 0.000 0.553 170 G N 1.034 109.827 108.800 -0.012 0.000 2.337 170 G HA2 -0.361 3.598 3.960 -0.003 0.000 0.290 170 G HA3 -0.361 3.598 3.960 -0.003 0.000 0.290 170 G C 0.221 175.138 174.900 0.029 0.000 1.003 170 G CA 1.180 46.284 45.100 0.006 0.000 0.825 170 G HN 0.524 nan 8.290 nan 0.000 0.509 171 E N -1.419 118.816 120.200 0.058 0.000 2.359 171 E HA 0.695 5.043 4.350 -0.003 0.000 0.266 171 E C -0.031 176.627 176.600 0.097 0.000 0.920 171 E CA -0.625 55.833 56.400 0.097 0.000 0.788 171 E CB 2.429 32.240 29.700 0.185 0.000 1.279 171 E HN 0.629 nan 8.360 nan 0.000 0.438 172 V N -0.701 119.228 119.914 0.027 0.000 2.769 172 V HA 0.559 4.678 4.120 -0.003 0.000 0.312 172 V C -0.598 175.379 176.094 -0.195 0.000 1.061 172 V CA -1.005 61.250 62.300 -0.074 0.000 0.931 172 V CB 1.265 33.035 31.823 -0.088 0.000 1.010 172 V HN 0.781 nan 8.190 nan 0.000 0.433 173 C N 5.672 124.746 119.300 -0.377 0.000 2.349 173 C HA 0.525 4.984 4.460 -0.003 0.000 0.348 173 C C -1.346 173.502 174.990 -0.235 0.000 1.223 173 C CA -0.463 58.225 59.018 -0.550 0.000 1.746 173 C CB -0.644 26.410 27.740 -1.144 0.000 2.360 173 C HN 0.844 nan 8.230 nan 0.000 0.533 174 P HA 0.142 nan 4.420 nan 0.000 0.273 174 P C -0.104 177.226 177.300 0.049 0.000 1.252 174 P CA 0.036 63.120 63.100 -0.026 0.000 0.809 174 P CB 0.433 32.176 31.700 0.072 0.000 1.017 175 A N 0.356 123.210 122.820 0.057 0.000 2.511 175 A HA 0.423 4.742 4.320 -0.003 0.000 0.242 175 A C 1.446 179.081 177.584 0.085 0.000 1.069 175 A CA 0.515 52.589 52.037 0.062 0.000 0.763 175 A CB -1.394 17.641 19.000 0.059 0.000 1.001 175 A HN 0.865 nan 8.150 nan 0.000 0.498 176 G N 0.733 109.578 108.800 0.076 0.000 2.175 176 G HA2 -0.316 3.642 3.960 -0.003 0.000 0.265 176 G HA3 -0.316 3.642 3.960 -0.003 0.000 0.265 176 G C 0.320 175.265 174.900 0.075 0.000 0.979 176 G CA 0.625 45.762 45.100 0.061 0.000 0.663 176 G HN 1.626 nan 8.290 nan 0.000 0.533 177 W N 1.348 122.592 121.300 -0.092 0.000 2.377 177 W HA 0.449 5.107 4.660 -0.002 0.000 0.341 177 W C 0.475 176.906 176.519 -0.146 0.000 1.240 177 W CA 0.808 58.071 57.345 -0.137 0.000 1.311 177 W CB 0.395 29.735 29.460 -0.201 0.000 1.175 177 W HN 0.220 nan 8.180 nan 0.000 0.571 178 K N 5.879 125.536 120.400 -1.239 0.000 2.551 178 K HA 0.284 4.603 4.320 -0.003 0.000 0.269 178 K C -2.537 172.916 176.600 -1.911 0.000 0.949 178 K CA -2.122 53.367 56.287 -1.330 0.000 0.849 178 K CB 1.840 33.993 32.500 -0.577 0.000 1.411 178 K HN 0.082 nan 8.250 nan 0.000 0.432 179 P HA -0.178 nan 4.420 nan 0.000 0.259 179 P C 0.568 177.526 177.300 -0.571 0.000 1.155 179 P CA 1.775 64.387 63.100 -0.814 0.000 0.759 179 P CB 0.326 31.812 31.700 -0.357 0.000 0.753 180 G N 2.159 110.723 108.800 -0.393 0.000 2.490 180 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.214 180 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.214 180 G C 0.292 175.041 174.900 -0.251 0.000 1.151 180 G CA 0.116 45.068 45.100 -0.246 0.000 0.684 180 G HN 0.762 nan 8.290 nan 0.000 0.518 181 S N 2.269 117.718 115.700 -0.418 0.000 2.568 181 S HA 0.420 4.889 4.470 -0.003 0.000 0.282 181 S C -0.029 174.506 174.600 -0.108 0.000 1.338 181 S CA 0.122 58.150 58.200 -0.287 0.000 1.045 181 S CB 0.955 63.932 63.200 -0.370 0.000 0.873 181 S HN 0.477 nan 8.310 nan 0.000 0.516 182 D N 2.397 122.791 120.400 -0.010 0.000 2.472 182 D HA 0.172 4.811 4.640 -0.003 0.000 0.237 182 D C 0.966 177.403 176.300 0.228 0.000 1.141 182 D CA 0.456 54.507 54.000 0.086 0.000 0.875 182 D CB 0.469 41.280 40.800 0.018 0.000 1.192 182 D HN 0.780 nan 8.370 nan 0.000 0.450 183 T N -1.473 113.208 114.554 0.213 0.000 2.889 183 T HA 0.645 4.994 4.350 -0.003 0.000 0.278 183 T C 0.058 174.859 174.700 0.167 0.000 0.995 183 T CA -0.955 61.238 62.100 0.155 0.000 0.966 183 T CB 1.802 70.719 68.868 0.080 0.000 1.237 183 T HN 0.304 nan 8.240 nan 0.000 0.591 184 I N 0.877 121.423 120.570 -0.041 0.000 2.769 184 I HA 0.464 4.633 4.170 -0.003 0.000 0.298 184 I C -1.255 174.802 176.117 -0.099 0.000 1.128 184 I CA -1.188 60.002 61.300 -0.183 0.000 1.031 184 I CB 2.359 39.928 38.000 -0.717 0.000 1.235 184 I HN 0.976 nan 8.210 nan 0.000 0.423 185 K N 7.290 127.646 120.400 -0.074 0.000 2.235 185 K HA 0.527 4.845 4.320 -0.003 0.000 0.266 185 K C -2.656 173.927 176.600 -0.029 0.000 0.980 185 K CA -1.670 54.603 56.287 -0.023 0.000 0.849 185 K CB 1.598 34.105 32.500 0.013 0.000 1.098 185 K HN 0.280 nan 8.250 nan 0.000 0.445 186 P HA -0.071 nan 4.420 nan 0.000 0.229 186 P C -1.041 176.271 177.300 0.020 0.000 1.597 186 P CA 0.649 63.752 63.100 0.004 0.000 1.030 186 P CB -0.121 31.582 31.700 0.006 0.000 1.897 187 D N 0.624 121.043 120.400 0.031 0.000 2.966 187 D HA 0.029 4.667 4.640 -0.003 0.000 0.222 187 D C 1.198 177.537 176.300 0.065 0.000 1.292 187 D CA -0.604 53.420 54.000 0.040 0.000 0.907 187 D CB 2.488 43.307 40.800 0.032 0.000 1.621 187 D HN -0.243 nan 8.370 nan 0.000 0.557 188 V N 3.897 123.852 119.914 0.068 0.000 2.313 188 V HA -0.305 3.813 4.120 -0.003 0.000 0.253 188 V C 2.086 178.239 176.094 0.099 0.000 1.070 188 V CA 1.861 64.213 62.300 0.087 0.000 1.057 188 V CB -0.535 31.324 31.823 0.060 0.000 0.653 188 V HN 0.609 nan 8.190 nan 0.000 0.450 189 N N 0.264 119.008 118.700 0.074 0.000 2.176 189 N HA -0.071 4.667 4.740 -0.003 0.000 0.187 189 N C 1.857 177.412 175.510 0.075 0.000 1.043 189 N CA 1.191 54.284 53.050 0.071 0.000 0.851 189 N CB -0.354 38.163 38.487 0.050 0.000 1.018 189 N HN 0.477 nan 8.380 nan 0.000 0.436 190 K N 1.325 121.758 120.400 0.055 0.000 2.113 190 K HA -0.117 4.201 4.320 -0.003 0.000 0.208 190 K C 2.303 178.925 176.600 0.038 0.000 1.047 190 K CA 1.623 57.937 56.287 0.044 0.000 0.928 190 K CB -0.216 32.304 32.500 0.033 0.000 0.716 190 K HN 0.265 nan 8.250 nan 0.000 0.446 191 S N 1.408 117.132 115.700 0.041 0.000 2.370 191 S HA -0.163 4.305 4.470 -0.003 0.000 0.226 191 S C 1.745 176.331 174.600 -0.024 0.000 1.033 191 S CA 0.924 59.101 58.200 -0.038 0.000 1.011 191 S CB -0.182 63.051 63.200 0.055 0.000 0.852 191 S HN 0.131 nan 8.310 nan 0.000 0.457 192 K N 1.462 121.968 120.400 0.176 0.000 2.144 192 K HA -0.184 4.135 4.320 -0.003 0.000 0.209 192 K C 2.031 178.712 176.600 0.136 0.000 1.047 192 K CA 1.871 58.310 56.287 0.254 0.000 0.927 192 K CB -0.647 31.963 32.500 0.182 0.000 0.716 192 K HN 0.668 nan 8.250 nan 0.000 0.454 193 E N -0.537 119.704 120.200 0.069 0.000 2.130 193 E HA -0.231 4.117 4.350 -0.003 0.000 0.196 193 E C 1.886 178.498 176.600 0.019 0.000 0.998 193 E CA 1.487 57.912 56.400 0.042 0.000 0.806 193 E CB -0.224 29.498 29.700 0.036 0.000 0.738 193 E HN 0.382 nan 8.360 nan 0.000 0.459 194 Y N -0.078 120.113 120.300 -0.182 0.000 2.176 194 Y HA -0.145 4.403 4.550 -0.002 0.000 0.291 194 Y C 1.742 177.525 175.900 -0.195 0.000 1.122 194 Y CA 1.268 59.214 58.100 -0.256 0.000 1.128 194 Y CB -0.379 37.809 38.460 -0.454 0.000 1.005 194 Y HN -0.079 nan 8.280 nan 0.000 0.509 195 F N 0.970 121.129 119.950 0.349 0.000 2.161 195 F HA -0.200 4.325 4.527 -0.003 0.000 0.300 195 F C 2.913 178.740 175.800 0.046 0.000 1.089 195 F CA 1.454 59.580 58.000 0.210 0.000 1.282 195 F CB -1.580 37.530 39.000 0.183 0.000 1.010 195 F HN 0.206 nan 8.300 nan 0.000 0.485 196 S N -0.398 115.419 115.700 0.195 0.000 2.423 196 S HA -0.242 4.226 4.470 -0.003 0.000 0.238 196 S C 1.481 176.100 174.600 0.033 0.000 1.028 196 S CA 1.242 59.501 58.200 0.099 0.000 1.000 196 S CB -0.490 62.751 63.200 0.069 0.000 0.797 196 S HN 0.425 nan 8.310 nan 0.000 0.487 197 K N 0.442 120.824 120.400 -0.030 0.000 3.502 197 K HA 0.237 4.555 4.320 -0.003 0.000 0.163 197 K C 1.467 178.024 176.600 -0.071 0.000 1.142 197 K CA 0.034 56.277 56.287 -0.073 0.000 1.539 197 K CB -0.399 32.016 32.500 -0.141 0.000 2.125 197 K HN 0.021 nan 8.250 nan 0.000 0.491 198 Q N 0.320 120.034 119.800 -0.143 0.000 2.687 198 Q HA -0.322 4.016 4.340 -0.003 0.000 0.467 198 Q C 0.455 176.435 176.000 -0.032 0.000 0.501 198 Q CA 2.173 57.914 55.803 -0.103 0.000 1.020 198 Q CB -1.333 27.349 28.738 -0.092 0.000 1.707 198 Q HN 0.373 nan 8.270 nan 0.000 1.103 199 K N 0.000 120.405 120.400 0.008 0.000 2.780 199 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 199 K CA 0.000 56.297 56.287 0.017 0.000 0.838 199 K CB 0.000 32.514 32.500 0.024 0.000 1.064 199 K HN 0.000 nan 8.250 nan 0.000 0.543