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 1f1a_1_A DATA FIRST_RESID 1 DATA SEQUENCE VQAVAVLKGD AGVSGVVKFE QASESEPTTV SYEIAGNSPN AERGFHIQEF DATA SEQUENCE GDATNGcVSA GPHFNPFKKT HGAPTDEVRH VGDMGNVKTD ENGVAKGSFK DATA SEQUENCE DSLIKLIGPT SVVGRSVVIH AGQDDLGKGD TEESLKTGNA GPRPAcGVIG DATA SEQUENCE LTN 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.115 176.094 0.036 0.000 1.182 1 V CA 0.000 62.314 62.300 0.023 0.000 1.235 1 V CB 0.000 31.833 31.823 0.017 0.000 1.184 2 Q N 1.820 121.642 119.800 0.037 0.000 2.397 2 Q HA 0.906 5.248 4.340 0.002 0.000 0.275 2 Q C -0.612 175.426 176.000 0.064 0.000 1.090 2 Q CA -0.656 55.181 55.803 0.058 0.000 0.809 2 Q CB 3.140 31.904 28.738 0.044 0.000 1.362 2 Q HN 1.106 nan 8.270 nan 0.000 0.431 3 A N 1.040 123.930 122.820 0.118 0.000 2.587 3 A HA 0.862 5.183 4.320 0.002 0.000 0.293 3 A C -1.723 175.995 177.584 0.222 0.000 1.087 3 A CA -0.617 51.491 52.037 0.117 0.000 0.692 3 A CB 2.189 21.211 19.000 0.036 0.000 1.291 3 A HN 0.430 nan 8.150 nan 0.000 0.407 4 V N -0.345 119.678 119.914 0.182 0.000 3.012 4 V HA 0.853 4.975 4.120 0.002 0.000 0.307 4 V C -0.953 175.245 176.094 0.174 0.000 1.166 4 V CA 0.221 62.639 62.300 0.196 0.000 0.974 4 V CB 1.954 33.839 31.823 0.104 0.000 1.040 4 V HN 2.221 nan 8.190 nan 0.000 0.428 5 A N 4.981 127.922 122.820 0.202 0.000 2.359 5 A HA 0.819 5.141 4.320 0.002 0.000 0.303 5 A C -1.247 176.410 177.584 0.121 0.000 1.066 5 A CA -0.506 51.625 52.037 0.158 0.000 0.730 5 A CB 1.900 21.031 19.000 0.219 0.000 1.211 5 A HN 1.129 nan 8.150 nan 0.000 0.439 6 V N 4.263 124.227 119.914 0.083 0.000 2.333 6 V HA 0.238 4.359 4.120 0.002 0.000 0.274 6 V C -0.008 176.124 176.094 0.063 0.000 1.028 6 V CA -0.220 62.120 62.300 0.066 0.000 0.851 6 V CB 0.820 32.671 31.823 0.047 0.000 1.000 6 V HN 0.742 nan 8.190 nan 0.000 0.456 7 L N 6.437 127.703 121.223 0.071 0.000 2.361 7 L HA 0.448 4.790 4.340 0.002 0.000 0.278 7 L C 0.338 177.234 176.870 0.043 0.000 1.113 7 L CA 0.192 55.070 54.840 0.063 0.000 0.849 7 L CB 0.088 42.193 42.059 0.077 0.000 1.155 7 L HN 0.561 nan 8.230 nan 0.000 0.452 8 K N 2.449 122.869 120.400 0.034 0.000 2.482 8 K HA 0.866 5.187 4.320 0.002 0.000 0.257 8 K C -0.290 176.322 176.600 0.021 0.000 0.969 8 K CA -0.788 55.514 56.287 0.025 0.000 0.842 8 K CB 2.919 35.432 32.500 0.022 0.000 1.359 8 K HN 0.725 nan 8.250 nan 0.000 0.441 9 G N 0.067 108.877 108.800 0.017 0.000 2.489 9 G HA2 0.162 4.124 3.960 0.002 0.000 0.305 9 G HA3 0.162 4.124 3.960 0.002 0.000 0.305 9 G C -1.234 173.674 174.900 0.014 0.000 1.311 9 G CA -0.474 44.635 45.100 0.015 0.000 0.813 9 G HN 0.463 nan 8.290 nan 0.000 0.480 10 D N 0.199 120.607 120.400 0.013 0.000 2.424 10 D HA 0.331 4.973 4.640 0.002 0.000 0.220 10 D C 1.462 177.770 176.300 0.012 0.000 1.150 10 D CA 0.614 54.621 54.000 0.012 0.000 0.831 10 D CB 1.154 41.961 40.800 0.012 0.000 0.981 10 D HN 0.486 nan 8.370 nan 0.000 0.500 11 A N -0.158 122.670 122.820 0.013 0.000 2.535 11 A HA 0.540 4.861 4.320 0.002 0.000 0.273 11 A C 1.639 179.230 177.584 0.012 0.000 1.267 11 A CA 0.382 52.427 52.037 0.014 0.000 0.940 11 A CB 0.153 19.163 19.000 0.016 0.000 1.101 11 A HN 0.156 nan 8.150 nan 0.000 0.521 12 G N -1.269 107.538 108.800 0.011 0.000 2.205 12 G HA2 -0.228 3.734 3.960 0.002 0.000 0.261 12 G HA3 -0.228 3.734 3.960 0.002 0.000 0.261 12 G C 0.254 175.160 174.900 0.010 0.000 0.980 12 G CA 0.283 45.389 45.100 0.010 0.000 0.632 12 G HN 0.878 nan 8.290 nan 0.000 0.533 13 V N 1.649 121.570 119.914 0.012 0.000 2.481 13 V HA 0.767 4.888 4.120 0.002 0.000 0.286 13 V C 0.562 176.665 176.094 0.015 0.000 1.042 13 V CA 0.371 62.678 62.300 0.012 0.000 0.928 13 V CB 1.434 33.264 31.823 0.011 0.000 0.986 13 V HN 1.267 nan 8.190 nan 0.000 0.462 14 S N 2.452 118.162 115.700 0.017 0.000 2.615 14 S HA 0.997 5.468 4.470 0.002 0.000 0.269 14 S C -0.436 174.181 174.600 0.028 0.000 1.161 14 S CA -0.125 58.089 58.200 0.023 0.000 0.817 14 S CB 2.071 65.283 63.200 0.020 0.000 1.131 14 S HN 1.602 nan 8.310 nan 0.000 0.467 15 G N -0.688 108.135 108.800 0.038 0.000 2.317 15 G HA2 0.512 4.473 3.960 0.002 0.000 0.293 15 G HA3 0.512 4.473 3.960 0.002 0.000 0.293 15 G C -2.200 172.735 174.900 0.059 0.000 1.287 15 G CA -0.019 45.108 45.100 0.045 0.000 0.850 15 G HN 1.473 nan 8.290 nan 0.000 0.515 16 V N -0.446 119.509 119.914 0.068 0.000 2.808 16 V HA 0.692 4.813 4.120 0.002 0.000 0.308 16 V C -0.599 175.549 176.094 0.091 0.000 1.099 16 V CA -0.665 61.677 62.300 0.071 0.000 0.920 16 V CB 1.856 33.703 31.823 0.041 0.000 1.014 16 V HN 0.841 nan 8.190 nan 0.000 0.425 17 V N 4.542 124.515 119.914 0.099 0.000 2.483 17 V HA 0.565 4.687 4.120 0.002 0.000 0.297 17 V C -0.308 175.742 176.094 -0.072 0.000 1.027 17 V CA -0.895 61.429 62.300 0.041 0.000 0.855 17 V CB 1.924 33.821 31.823 0.122 0.000 0.995 17 V HN 0.726 nan 8.190 nan 0.000 0.424 18 K N 3.914 124.193 120.400 -0.201 0.000 2.207 18 K HA 0.697 5.018 4.320 0.002 0.000 0.255 18 K C -1.364 175.018 176.600 -0.364 0.000 0.941 18 K CA -0.337 55.865 56.287 -0.142 0.000 0.825 18 K CB 2.343 34.798 32.500 -0.074 0.000 1.119 18 K HN 0.456 nan 8.250 nan 0.000 0.430 19 F N 0.527 120.469 119.950 -0.013 0.000 2.546 19 F HA 0.376 4.904 4.527 0.002 0.000 0.320 19 F C 0.216 176.001 175.800 -0.025 0.000 1.076 19 F CA -0.770 57.212 58.000 -0.030 0.000 0.928 19 F CB 2.194 41.179 39.000 -0.025 0.000 1.189 19 F HN 0.447 nan 8.300 nan 0.000 0.465 20 E N 2.161 122.448 120.200 0.145 0.000 2.291 20 E HA 0.337 4.688 4.350 0.002 0.000 0.276 20 E C -1.823 174.819 176.600 0.071 0.000 0.896 20 E CA -0.623 55.825 56.400 0.081 0.000 0.774 20 E CB 1.830 31.548 29.700 0.031 0.000 1.227 20 E HN 0.697 nan 8.360 nan 0.000 0.413 21 Q N 3.641 123.477 119.800 0.061 0.000 2.263 21 Q HA 0.519 4.861 4.340 0.002 0.000 0.262 21 Q C -0.640 175.382 176.000 0.036 0.000 0.984 21 Q CA -0.067 55.767 55.803 0.051 0.000 0.813 21 Q CB 1.670 30.442 28.738 0.057 0.000 1.299 21 Q HN 0.691 nan 8.270 nan 0.000 0.428 22 A N 2.630 125.468 122.820 0.030 0.000 1.873 22 A HA 0.062 4.383 4.320 0.002 0.000 0.215 22 A C 0.427 178.025 177.584 0.023 0.000 1.186 22 A CA 1.672 53.723 52.037 0.024 0.000 0.616 22 A CB 0.029 19.041 19.000 0.020 0.000 0.823 22 A HN 0.733 nan 8.150 nan 0.000 0.442 23 S N -2.627 113.089 115.700 0.026 0.000 2.579 23 S HA 0.443 4.914 4.470 0.002 0.000 0.272 23 S C 0.238 174.857 174.600 0.031 0.000 1.141 23 S CA 0.052 58.267 58.200 0.025 0.000 0.843 23 S CB 1.637 64.850 63.200 0.022 0.000 1.122 23 S HN 0.354 nan 8.310 nan 0.000 0.468 24 E N 1.400 121.619 120.200 0.031 0.000 2.114 24 E HA -0.250 4.102 4.350 0.002 0.000 0.199 24 E C 1.843 178.468 176.600 0.041 0.000 1.008 24 E CA 2.126 58.549 56.400 0.038 0.000 0.810 24 E CB -0.252 29.470 29.700 0.036 0.000 0.739 24 E HN 0.771 nan 8.360 nan 0.000 0.456 25 S N 0.003 115.723 115.700 0.034 0.000 2.423 25 S HA -0.060 4.412 4.470 0.002 0.000 0.231 25 S C 0.825 175.447 174.600 0.036 0.000 1.014 25 S CA 0.261 58.481 58.200 0.033 0.000 0.965 25 S CB -0.053 63.162 63.200 0.025 0.000 0.785 25 S HN 0.147 nan 8.310 nan 0.000 0.495 26 E N 2.738 122.960 120.200 0.037 0.000 2.390 26 E HA 0.315 4.667 4.350 0.002 0.000 0.261 26 E C -2.555 174.076 176.600 0.051 0.000 1.076 26 E CA -2.021 54.403 56.400 0.040 0.000 0.905 26 E CB 0.271 29.992 29.700 0.035 0.000 0.984 26 E HN 0.264 nan 8.360 nan 0.000 0.427 27 P HA 0.105 nan 4.420 nan 0.000 0.274 27 P C -0.696 176.646 177.300 0.070 0.000 1.237 27 P CA -0.150 62.992 63.100 0.071 0.000 0.793 27 P CB 0.568 32.311 31.700 0.071 0.000 0.977 28 T N 1.256 115.863 114.554 0.089 0.000 2.829 28 T HA 0.351 4.703 4.350 0.002 0.000 0.282 28 T C -0.152 174.575 174.700 0.046 0.000 0.990 28 T CA -0.247 61.907 62.100 0.091 0.000 1.028 28 T CB 0.160 69.117 68.868 0.148 0.000 0.951 28 T HN 0.211 nan 8.240 nan 0.000 0.460 29 T N 3.261 117.816 114.554 0.001 0.000 2.728 29 T HA 0.411 4.762 4.350 0.002 0.000 0.296 29 T C 0.031 174.599 174.700 -0.219 0.000 0.940 29 T CA -0.507 61.534 62.100 -0.097 0.000 1.013 29 T CB 0.457 69.284 68.868 -0.068 0.000 0.912 29 T HN 0.316 nan 8.240 nan 0.000 0.484 30 V N 3.904 123.527 119.914 -0.485 0.000 2.370 30 V HA 0.460 4.582 4.120 0.002 0.000 0.283 30 V C 0.146 175.928 176.094 -0.521 0.000 1.023 30 V CA -0.670 61.219 62.300 -0.686 0.000 0.857 30 V CB 1.382 32.589 31.823 -1.026 0.000 0.985 30 V HN 0.926 nan 8.190 nan 0.000 0.443 31 S N 4.560 120.060 115.700 -0.333 0.000 2.503 31 S HA 0.871 5.342 4.470 0.002 0.000 0.301 31 S C -1.015 173.541 174.600 -0.073 0.000 1.087 31 S CA -0.614 57.456 58.200 -0.216 0.000 1.042 31 S CB 1.466 64.550 63.200 -0.192 0.000 1.043 31 S HN 0.765 nan 8.310 nan 0.000 0.489 32 Y N -0.655 119.579 120.300 -0.110 0.000 2.571 32 Y HA 0.785 5.336 4.550 0.002 0.000 0.341 32 Y C -0.925 174.923 175.900 -0.086 0.000 1.076 32 Y CA -1.020 57.030 58.100 -0.085 0.000 1.029 32 Y CB 1.371 39.779 38.460 -0.087 0.000 1.308 32 Y HN 0.607 nan 8.280 nan 0.000 0.461 33 E N 3.179 123.421 120.200 0.069 0.000 2.317 33 E HA 0.579 4.931 4.350 0.002 0.000 0.270 33 E C -2.082 174.552 176.600 0.057 0.000 0.899 33 E CA -0.508 55.900 56.400 0.014 0.000 0.814 33 E CB 1.457 31.140 29.700 -0.028 0.000 1.296 33 E HN 0.789 nan 8.360 nan 0.000 0.404 34 I N 2.991 123.594 120.570 0.056 0.000 2.499 34 I HA 0.633 4.804 4.170 0.002 0.000 0.288 34 I C -0.275 175.848 176.117 0.010 0.000 1.048 34 I CA -0.749 60.566 61.300 0.025 0.000 1.062 34 I CB 1.920 39.911 38.000 -0.016 0.000 1.238 34 I HN 0.489 nan 8.210 nan 0.000 0.426 35 A N 3.547 126.372 122.820 0.008 0.000 2.346 35 A HA 0.878 5.199 4.320 0.002 0.000 0.313 35 A C 0.735 178.322 177.584 0.004 0.000 1.140 35 A CA -0.031 52.008 52.037 0.004 0.000 0.826 35 A CB 1.296 20.298 19.000 0.004 0.000 1.332 35 A HN 1.281 nan 8.150 nan 0.000 0.457 36 G N 0.090 108.892 108.800 0.003 0.000 2.157 36 G HA2 -0.202 3.760 3.960 0.002 0.000 0.248 36 G HA3 -0.202 3.760 3.960 0.002 0.000 0.248 36 G C 0.056 174.959 174.900 0.005 0.000 0.979 36 G CA 0.206 45.309 45.100 0.005 0.000 0.650 36 G HN 0.809 nan 8.290 nan 0.000 0.529 37 N N 0.425 119.126 118.700 0.002 0.000 2.413 37 N HA 0.432 5.174 4.740 0.002 0.000 0.266 37 N C 0.432 175.945 175.510 0.004 0.000 1.238 37 N CA -0.002 53.050 53.050 0.002 0.000 0.972 37 N CB 0.591 39.074 38.487 -0.006 0.000 1.210 37 N HN 0.180 nan 8.380 nan 0.000 0.547 38 S N 1.850 117.553 115.700 0.006 0.000 2.560 38 S HA 0.138 4.609 4.470 0.002 0.000 0.284 38 S C -2.042 172.560 174.600 0.004 0.000 1.327 38 S CA -0.705 57.499 58.200 0.007 0.000 1.055 38 S CB 0.406 63.612 63.200 0.009 0.000 0.868 38 S HN 0.443 nan 8.310 nan 0.000 0.506 39 P HA 0.138 nan 4.420 nan 0.000 0.278 39 P C -0.682 176.620 177.300 0.003 0.000 1.238 39 P CA -0.361 62.741 63.100 0.002 0.000 0.794 39 P CB 0.277 31.978 31.700 0.002 0.000 0.955 40 N N -0.979 117.723 118.700 0.002 0.000 2.688 40 N HA -0.160 4.581 4.740 0.002 0.000 0.258 40 N C -0.210 175.302 175.510 0.004 0.000 1.016 40 N CA 1.234 54.286 53.050 0.003 0.000 0.747 40 N CB -1.568 36.921 38.487 0.003 0.000 0.895 40 N HN 0.699 nan 8.380 nan 0.000 0.543 41 A N 0.086 122.907 122.820 0.003 0.000 2.569 41 A HA 0.693 5.014 4.320 0.002 0.000 0.290 41 A C -0.645 176.940 177.584 0.001 0.000 1.136 41 A CA -0.719 51.321 52.037 0.004 0.000 0.710 41 A CB 1.795 20.799 19.000 0.006 0.000 1.303 41 A HN 0.179 nan 8.150 nan 0.000 0.413 42 E N 0.755 120.957 120.200 0.003 0.000 2.183 42 E HA 0.568 4.920 4.350 0.002 0.000 0.271 42 E C -0.994 175.608 176.600 0.003 0.000 0.919 42 E CA -0.860 55.539 56.400 -0.001 0.000 0.781 42 E CB 1.590 31.294 29.700 0.005 0.000 1.140 42 E HN 0.393 nan 8.360 nan 0.000 0.402 43 R N 0.992 121.485 120.500 -0.011 0.000 2.575 43 R HA 0.340 4.681 4.340 0.002 0.000 0.293 43 R C -0.154 176.155 176.300 0.014 0.000 0.983 43 R CA -0.897 55.209 56.100 0.009 0.000 0.887 43 R CB 1.833 32.129 30.300 -0.006 0.000 1.184 43 R HN 0.719 nan 8.270 nan 0.000 0.445 44 G N 2.064 110.902 108.800 0.063 0.000 2.265 44 G HA2 0.111 4.073 3.960 0.002 0.000 0.240 44 G HA3 0.111 4.073 3.960 0.002 0.000 0.240 44 G C -0.858 173.976 174.900 -0.110 0.000 1.270 44 G CA 0.211 45.303 45.100 -0.013 0.000 0.901 44 G HN 0.379 nan 8.290 nan 0.000 0.507 45 F N 3.450 123.069 119.950 -0.552 0.000 2.500 45 F HA 0.509 5.037 4.527 0.002 0.000 0.349 45 F C -0.202 175.367 175.800 -0.385 0.000 1.127 45 F CA -1.288 56.478 58.000 -0.390 0.000 0.998 45 F CB 0.904 39.746 39.000 -0.263 0.000 1.237 45 F HN 0.623 nan 8.300 nan 0.000 0.439 46 H N 4.608 123.635 119.070 -0.071 0.000 2.946 46 H HA 0.627 5.184 4.556 0.002 0.000 0.365 46 H C -0.876 174.343 175.328 -0.181 0.000 1.197 46 H CA -1.179 54.756 56.048 -0.188 0.000 1.131 46 H CB 2.564 32.169 29.762 -0.261 0.000 1.849 46 H HN 0.345 nan 8.280 nan 0.000 0.555 47 I N 2.582 123.154 120.570 0.004 0.000 2.354 47 I HA 0.144 4.316 4.170 0.002 0.000 0.292 47 I C -0.315 175.845 176.117 0.072 0.000 0.989 47 I CA -0.824 60.481 61.300 0.008 0.000 1.188 47 I CB 1.229 39.236 38.000 0.012 0.000 1.342 47 I HN 0.363 nan 8.210 nan 0.000 0.457 48 Q N 4.496 124.325 119.800 0.049 0.000 2.212 48 Q HA 0.178 4.519 4.340 0.002 0.000 0.238 48 Q C 0.750 176.692 176.000 -0.096 0.000 0.955 48 Q CA -0.319 55.514 55.803 0.050 0.000 0.906 48 Q CB 1.468 30.239 28.738 0.055 0.000 1.215 48 Q HN 0.613 nan 8.270 nan 0.000 0.478 49 E N 0.282 120.348 120.200 -0.224 0.000 2.072 49 E HA -0.079 4.272 4.350 0.002 0.000 0.191 49 E C -0.391 175.815 176.600 -0.657 0.000 0.985 49 E CA 0.864 56.955 56.400 -0.515 0.000 0.801 49 E CB 0.293 29.484 29.700 -0.848 0.000 0.750 49 E HN 0.318 nan 8.360 nan 0.000 0.452 50 F N -1.372 118.541 119.950 -0.063 0.000 2.523 50 F HA 0.490 5.018 4.527 0.002 0.000 0.329 50 F C 1.026 176.778 175.800 -0.079 0.000 1.061 50 F CA -0.862 57.091 58.000 -0.080 0.000 0.967 50 F CB 1.610 40.584 39.000 -0.044 0.000 1.218 50 F HN -0.175 nan 8.300 nan 0.000 0.480 51 G N 0.088 108.967 108.800 0.132 0.000 4.098 51 G HA2 0.080 4.042 3.960 0.002 0.000 0.300 51 G HA3 0.080 4.042 3.960 0.002 0.000 0.300 51 G C -0.853 174.076 174.900 0.048 0.000 1.187 51 G CA -0.154 44.972 45.100 0.043 0.000 0.964 51 G HN 0.476 nan 8.290 nan 0.000 0.559 52 D N 1.222 121.670 120.400 0.081 0.000 2.380 52 D HA 0.420 5.061 4.640 0.002 0.000 0.230 52 D C 0.820 177.137 176.300 0.030 0.000 1.154 52 D CA -0.471 53.547 54.000 0.029 0.000 0.859 52 D CB 1.478 42.274 40.800 -0.007 0.000 1.045 52 D HN 0.083 nan 8.370 nan 0.000 0.495 53 A N 3.077 125.905 122.820 0.015 0.000 2.507 53 A HA 0.092 4.414 4.320 0.002 0.000 0.270 53 A C 1.654 179.242 177.584 0.008 0.000 1.318 53 A CA 0.099 52.145 52.037 0.015 0.000 0.924 53 A CB -0.385 18.623 19.000 0.014 0.000 1.061 53 A HN 0.583 nan 8.150 nan 0.000 0.516 54 T N -2.478 112.076 114.554 0.000 0.000 2.951 54 T HA -0.067 4.285 4.350 0.002 0.000 0.268 54 T C 0.818 175.518 174.700 0.000 0.000 1.073 54 T CA 1.361 63.458 62.100 -0.005 0.000 1.134 54 T CB -0.249 68.610 68.868 -0.016 0.000 0.884 54 T HN 0.328 nan 8.240 nan 0.000 0.479 55 N N 1.145 119.849 118.700 0.006 0.000 2.813 55 N HA 0.399 5.141 4.740 0.002 0.000 0.282 55 N C 0.842 176.362 175.510 0.017 0.000 1.748 55 N CA 0.461 53.516 53.050 0.010 0.000 0.860 55 N CB 0.232 38.725 38.487 0.009 0.000 1.204 55 N HN 0.556 nan 8.380 nan 0.000 0.490 56 G N 1.080 109.890 108.800 0.015 0.000 2.611 56 G HA2 -0.365 3.596 3.960 0.002 0.000 0.301 56 G HA3 -0.365 3.596 3.960 0.002 0.000 0.301 56 G C 0.907 175.821 174.900 0.024 0.000 1.233 56 G CA 0.460 45.571 45.100 0.018 0.000 0.993 56 G HN 0.516 nan 8.290 nan 0.000 0.553 57 c N 0.174 118.789 118.600 0.026 0.000 2.696 57 c HA 0.380 4.952 4.570 0.002 0.000 0.264 57 c C 2.895 177.012 174.090 0.044 0.000 1.288 57 c CA 0.620 56.967 56.329 0.030 0.000 1.717 57 c CB -0.858 41.661 42.510 0.015 0.000 1.893 57 c HN 0.522 nan 8.230 nan 0.000 0.577 58 V N 2.180 122.120 119.914 0.044 0.000 2.358 58 V HA -0.161 3.961 4.120 0.002 0.000 0.246 58 V C 2.442 178.576 176.094 0.066 0.000 1.047 58 V CA 2.572 64.903 62.300 0.052 0.000 1.035 58 V CB -0.810 31.037 31.823 0.040 0.000 0.658 58 V HN 0.705 nan 8.190 nan 0.000 0.452 59 S N 0.963 116.698 115.700 0.058 0.000 2.595 59 S HA 0.025 4.496 4.470 0.002 0.000 0.235 59 S C 1.814 176.496 174.600 0.136 0.000 0.974 59 S CA 0.856 59.097 58.200 0.069 0.000 0.942 59 S CB -0.369 62.849 63.200 0.030 0.000 0.766 59 S HN 0.563 nan 8.310 nan 0.000 0.536 60 A N 1.330 124.231 122.820 0.136 0.000 2.167 60 A HA 0.515 4.837 4.320 0.002 0.000 0.214 60 A C 1.542 179.252 177.584 0.211 0.000 1.151 60 A CA 0.588 52.727 52.037 0.170 0.000 0.735 60 A CB -1.186 17.869 19.000 0.093 0.000 0.802 60 A HN 1.379 nan 8.150 nan 0.000 0.467 61 G N -0.651 108.278 108.800 0.216 0.000 2.642 61 G HA2 -0.156 3.806 3.960 0.002 0.000 0.231 61 G HA3 -0.156 3.806 3.960 0.002 0.000 0.231 61 G C -2.578 172.345 174.900 0.039 0.000 1.338 61 G CA -0.230 44.972 45.100 0.170 0.000 0.883 61 G HN 0.496 nan 8.290 nan 0.000 0.570 62 P HA 0.303 nan 4.420 nan 0.000 0.282 62 P C -0.134 177.146 177.300 -0.033 0.000 1.287 62 P CA -0.460 62.588 63.100 -0.087 0.000 0.792 62 P CB 0.404 32.025 31.700 -0.132 0.000 1.163 63 H N -0.849 118.159 119.070 -0.104 0.000 2.972 63 H HA -0.013 4.544 4.556 0.002 0.000 0.343 63 H C 0.110 175.348 175.328 -0.150 0.000 1.054 63 H CA -0.585 55.413 56.048 -0.084 0.000 1.412 63 H CB -0.059 29.672 29.762 -0.052 0.000 1.385 63 H HN 0.280 nan 8.280 nan 0.000 0.600 64 F N 3.526 123.415 119.950 -0.102 0.000 2.557 64 F HA -0.026 4.502 4.527 0.002 0.000 0.384 64 F C 0.203 175.885 175.800 -0.196 0.000 1.057 64 F CA -0.403 57.480 58.000 -0.196 0.000 1.169 64 F CB -0.179 38.720 39.000 -0.169 0.000 1.070 64 F HN 0.494 nan 8.300 nan 0.000 0.554 65 N N 8.033 126.422 118.700 -0.518 0.000 2.711 65 N HA 0.297 5.039 4.740 0.002 0.000 0.263 65 N C -2.090 173.089 175.510 -0.551 0.000 1.667 65 N CA -1.468 51.279 53.050 -0.506 0.000 0.785 65 N CB 0.643 38.847 38.487 -0.470 0.000 1.231 65 N HN 0.254 nan 8.380 nan 0.000 0.503 66 P HA -0.027 nan 4.420 nan 0.000 0.220 66 P C 0.402 177.349 177.300 -0.588 0.000 1.148 66 P CA 0.833 63.457 63.100 -0.795 0.000 0.803 66 P CB 0.003 31.033 31.700 -1.118 0.000 0.782 67 F N 0.222 120.070 119.950 -0.169 0.000 2.732 67 F HA 0.285 4.813 4.527 0.002 0.000 0.303 67 F C 1.011 176.779 175.800 -0.052 0.000 1.110 67 F CA -0.749 57.197 58.000 -0.090 0.000 1.355 67 F CB -0.827 38.125 39.000 -0.080 0.000 1.081 67 F HN -0.170 nan 8.300 nan 0.000 0.565 68 K N 0.719 121.141 120.400 0.036 0.000 3.156 68 K HA -0.237 4.085 4.320 0.002 0.000 0.266 68 K C 0.053 176.710 176.600 0.096 0.000 0.966 68 K CA 0.546 56.859 56.287 0.044 0.000 0.719 68 K CB -1.191 31.326 32.500 0.029 0.000 1.333 68 K HN 0.365 nan 8.250 nan 0.000 0.468 69 K N 0.340 120.831 120.400 0.153 0.000 2.267 69 K HA 0.325 4.646 4.320 0.002 0.000 0.236 69 K C 0.878 177.575 176.600 0.160 0.000 1.030 69 K CA -0.402 55.963 56.287 0.129 0.000 0.930 69 K CB 0.967 33.526 32.500 0.100 0.000 1.182 69 K HN 0.245 nan 8.250 nan 0.000 0.474 70 T N -1.964 112.598 114.554 0.013 0.000 2.902 70 T HA 0.101 4.452 4.350 0.002 0.000 0.280 70 T C 0.071 174.512 174.700 -0.431 0.000 0.992 70 T CA -0.593 61.468 62.100 -0.064 0.000 1.015 70 T CB 0.769 69.617 68.868 -0.033 0.000 1.044 70 T HN 0.556 nan 8.240 nan 0.000 0.520 71 H N -0.466 118.250 119.070 -0.589 0.000 2.848 71 H HA 0.522 5.080 4.556 0.002 0.000 0.341 71 H C 0.479 175.626 175.328 -0.302 0.000 1.060 71 H CA 1.475 57.139 56.048 -0.640 0.000 1.444 71 H CB -0.143 29.461 29.762 -0.263 0.000 1.446 71 H HN 1.055 nan 8.280 nan 0.000 0.583 72 G N 1.695 109.972 108.800 -0.871 0.000 2.682 72 G HA2 0.576 4.537 3.960 0.002 0.000 0.303 72 G HA3 0.576 4.537 3.960 0.002 0.000 0.303 72 G C -1.370 173.256 174.900 -0.457 0.000 1.341 72 G CA -0.428 44.383 45.100 -0.482 0.000 0.784 72 G HN 0.871 nan 8.290 nan 0.000 0.497 73 A N 0.231 122.915 122.820 -0.225 0.000 2.286 73 A HA 0.738 5.059 4.320 0.002 0.000 0.286 73 A C -0.783 176.725 177.584 -0.128 0.000 1.097 73 A CA -1.014 50.936 52.037 -0.144 0.000 0.821 73 A CB 0.818 19.769 19.000 -0.082 0.000 1.076 73 A HN 0.383 nan 8.150 nan 0.000 0.490 74 P HA -0.175 nan 4.420 nan 0.000 0.217 74 P C 1.147 178.418 177.300 -0.047 0.000 1.148 74 P CA 2.174 65.230 63.100 -0.073 0.000 0.828 74 P CB -0.272 31.363 31.700 -0.108 0.000 0.783 75 T N -4.897 109.627 114.554 -0.051 0.000 3.100 75 T HA 0.054 4.406 4.350 0.002 0.000 0.253 75 T C 0.544 175.222 174.700 -0.036 0.000 1.118 75 T CA -0.135 61.946 62.100 -0.032 0.000 1.058 75 T CB -0.561 68.290 68.868 -0.029 0.000 0.953 75 T HN -0.041 nan 8.240 nan 0.000 0.515 76 D N 1.882 122.249 120.400 -0.055 0.000 2.341 76 D HA 0.146 4.788 4.640 0.002 0.000 0.245 76 D C 1.084 177.355 176.300 -0.049 0.000 1.106 76 D CA -0.311 53.654 54.000 -0.058 0.000 0.905 76 D CB 1.149 41.897 40.800 -0.087 0.000 1.202 76 D HN 0.323 nan 8.370 nan 0.000 0.426 77 E N 0.729 120.903 120.200 -0.042 0.000 2.216 77 E HA -0.038 4.314 4.350 0.002 0.000 0.192 77 E C -0.267 176.308 176.600 -0.041 0.000 0.988 77 E CA 0.477 56.855 56.400 -0.037 0.000 0.834 77 E CB 0.454 30.134 29.700 -0.034 0.000 0.772 77 E HN 0.117 nan 8.360 nan 0.000 0.479 78 V N 3.295 123.177 119.914 -0.052 0.000 2.294 78 V HA 0.332 4.454 4.120 0.002 0.000 0.272 78 V C -0.300 175.731 176.094 -0.104 0.000 1.027 78 V CA -0.288 61.978 62.300 -0.058 0.000 0.823 78 V CB 0.608 32.399 31.823 -0.053 0.000 1.030 78 V HN 0.255 nan 8.190 nan 0.000 0.457 79 R N 2.152 122.592 120.500 -0.101 0.000 2.733 79 R HA 0.572 4.913 4.340 0.002 0.000 0.272 79 R C -1.118 175.136 176.300 -0.076 0.000 1.029 79 R CA -1.073 54.913 56.100 -0.188 0.000 0.888 79 R CB 1.436 31.641 30.300 -0.157 0.000 1.251 79 R HN 0.565 nan 8.270 nan 0.000 0.464 80 H N -0.384 118.646 119.070 -0.067 0.000 2.551 80 H HA 0.140 4.698 4.556 0.002 0.000 0.358 80 H C 1.039 176.328 175.328 -0.065 0.000 1.151 80 H CA -0.732 55.286 56.048 -0.049 0.000 1.374 80 H CB 1.777 31.548 29.762 0.014 0.000 1.473 80 H HN 0.268 nan 8.280 nan 0.000 0.574 81 V N 2.147 122.067 119.914 0.010 0.000 2.392 81 V HA -0.195 3.926 4.120 0.002 0.000 0.249 81 V C 2.211 178.346 176.094 0.070 0.000 1.059 81 V CA 2.304 64.596 62.300 -0.012 0.000 1.051 81 V CB -0.628 31.056 31.823 -0.231 0.000 0.658 81 V HN 1.053 nan 8.190 nan 0.000 0.455 82 G N -0.769 108.081 108.800 0.083 0.000 3.026 82 G HA2 -0.049 3.913 3.960 0.002 0.000 0.208 82 G HA3 -0.049 3.913 3.960 0.002 0.000 0.208 82 G C 0.080 174.982 174.900 0.002 0.000 1.169 82 G CA -0.134 45.016 45.100 0.084 0.000 0.788 82 G HN 0.424 nan 8.290 nan 0.000 0.533 83 D N 0.846 121.245 120.400 -0.001 0.000 2.402 83 D HA 0.250 4.891 4.640 0.002 0.000 0.235 83 D C 1.227 177.546 176.300 0.032 0.000 1.226 83 D CA 0.059 54.034 54.000 -0.041 0.000 0.918 83 D CB 0.991 41.677 40.800 -0.190 0.000 1.043 83 D HN 0.161 nan 8.370 nan 0.000 0.506 84 M N 0.698 120.366 119.600 0.112 0.000 2.431 84 M HA 0.192 4.674 4.480 0.002 0.000 0.237 84 M C 1.261 177.563 176.300 0.004 0.000 1.130 84 M CA -0.183 55.138 55.300 0.034 0.000 1.002 84 M CB 0.365 32.994 32.600 0.048 0.000 1.524 84 M HN 0.476 nan 8.290 nan 0.000 0.482 85 G N 1.860 110.728 108.800 0.114 0.000 2.528 85 G HA2 -0.234 3.727 3.960 0.002 0.000 0.262 85 G HA3 -0.234 3.727 3.960 0.002 0.000 0.262 85 G C -0.439 174.519 174.900 0.097 0.000 1.200 85 G CA -0.522 44.633 45.100 0.092 0.000 0.951 85 G HN 0.467 nan 8.290 nan 0.000 0.566 86 N N 0.104 118.818 118.700 0.024 0.000 2.384 86 N HA 0.590 5.332 4.740 0.002 0.000 0.301 86 N C -0.033 175.436 175.510 -0.069 0.000 1.133 86 N CA 0.252 53.301 53.050 -0.002 0.000 0.853 86 N CB 2.167 40.659 38.487 0.009 0.000 1.241 86 N HN 1.222 nan 8.380 nan 0.000 0.502 87 V N -1.206 118.627 119.914 -0.135 0.000 2.581 87 V HA 0.570 4.691 4.120 0.002 0.000 0.303 87 V C -0.057 175.995 176.094 -0.069 0.000 1.041 87 V CA -0.871 61.320 62.300 -0.182 0.000 0.907 87 V CB 1.391 32.883 31.823 -0.552 0.000 0.994 87 V HN 0.428 nan 8.190 nan 0.000 0.442 88 K N 2.647 123.049 120.400 0.003 0.000 2.143 88 K HA 0.605 4.927 4.320 0.002 0.000 0.272 88 K C 0.222 176.830 176.600 0.014 0.000 1.001 88 K CA -0.196 56.096 56.287 0.008 0.000 0.915 88 K CB 1.541 34.052 32.500 0.019 0.000 1.047 88 K HN 1.016 nan 8.250 nan 0.000 0.458 89 T N -1.073 113.483 114.554 0.002 0.000 2.895 89 T HA 0.287 4.639 4.350 0.002 0.000 0.283 89 T C -0.174 174.528 174.700 0.004 0.000 1.014 89 T CA -1.120 60.982 62.100 0.002 0.000 1.037 89 T CB 1.191 70.057 68.868 -0.004 0.000 1.006 89 T HN 0.599 nan 8.240 nan 0.000 0.468 90 D N 0.834 121.235 120.400 0.002 0.000 2.478 90 D HA 0.118 4.760 4.640 0.002 0.000 0.274 90 D C 1.451 177.751 176.300 -0.000 0.000 1.234 90 D CA -0.727 53.273 54.000 0.000 0.000 1.069 90 D CB 0.362 41.160 40.800 -0.003 0.000 1.113 90 D HN 0.650 nan 8.370 nan 0.000 0.571 91 E N -0.103 120.097 120.200 -0.001 0.000 2.333 91 E HA -0.241 4.111 4.350 0.002 0.000 0.198 91 E C 0.231 176.831 176.600 -0.000 0.000 1.007 91 E CA 1.043 57.443 56.400 -0.000 0.000 0.845 91 E CB -0.770 28.930 29.700 -0.001 0.000 0.766 91 E HN 0.552 nan 8.360 nan 0.000 0.507 92 N N 0.020 118.719 118.700 -0.001 0.000 2.230 92 N HA 0.198 4.939 4.740 0.002 0.000 0.202 92 N C 0.567 176.077 175.510 -0.001 0.000 1.119 92 N CA 0.394 53.444 53.050 -0.001 0.000 0.851 92 N CB 1.048 39.534 38.487 -0.003 0.000 0.990 92 N HN 0.340 nan 8.380 nan 0.000 0.497 93 G N 0.272 109.072 108.800 -0.000 0.000 2.160 93 G HA2 -0.250 3.711 3.960 0.002 0.000 0.251 93 G HA3 -0.250 3.711 3.960 0.002 0.000 0.251 93 G C -0.185 174.714 174.900 -0.001 0.000 1.008 93 G CA 0.081 45.181 45.100 -0.000 0.000 0.724 93 G HN 0.165 nan 8.290 nan 0.000 0.514 94 V N 0.260 120.174 119.914 -0.001 0.000 2.472 94 V HA 0.815 4.936 4.120 0.002 0.000 0.290 94 V C 0.559 176.657 176.094 0.006 0.000 1.037 94 V CA -0.195 62.105 62.300 -0.000 0.000 0.908 94 V CB 1.781 33.601 31.823 -0.005 0.000 0.985 94 V HN 1.172 nan 8.190 nan 0.000 0.454 95 A N 4.843 127.676 122.820 0.021 0.000 2.304 95 A HA 0.817 5.138 4.320 0.002 0.000 0.314 95 A C -0.452 177.194 177.584 0.103 0.000 1.187 95 A CA -0.628 51.453 52.037 0.073 0.000 0.810 95 A CB 0.856 19.881 19.000 0.041 0.000 1.183 95 A HN 0.786 nan 8.150 nan 0.000 0.487 96 K N 2.256 122.656 120.400 -0.000 0.000 2.513 96 K HA 0.650 4.972 4.320 0.002 0.000 0.251 96 K C -0.234 176.077 176.600 -0.482 0.000 0.939 96 K CA 0.050 56.188 56.287 -0.247 0.000 0.793 96 K CB 1.947 34.359 32.500 -0.145 0.000 1.241 96 K HN 1.329 nan 8.250 nan 0.000 0.431 97 G N 0.713 108.883 108.800 -1.050 0.000 2.341 97 G HA2 0.440 4.402 3.960 0.002 0.000 0.299 97 G HA3 0.440 4.402 3.960 0.002 0.000 0.299 97 G C -1.679 172.761 174.900 -0.766 0.000 1.274 97 G CA -0.297 44.359 45.100 -0.740 0.000 0.853 97 G HN 0.815 nan 8.290 nan 0.000 0.493 98 S N -1.446 114.123 115.700 -0.218 0.000 2.565 98 S HA 0.915 5.386 4.470 0.002 0.000 0.269 98 S C -1.096 173.609 174.600 0.176 0.000 1.153 98 S CA -0.364 57.778 58.200 -0.096 0.000 0.835 98 S CB 1.919 65.026 63.200 -0.155 0.000 1.122 98 S HN 2.246 nan 8.310 nan 0.000 0.462 99 F N -1.672 118.335 119.950 0.095 0.000 2.741 99 F HA 0.784 5.313 4.527 0.003 0.000 0.311 99 F C -1.516 174.335 175.800 0.086 0.000 1.149 99 F CA -1.187 56.870 58.000 0.095 0.000 0.930 99 F CB 0.897 39.980 39.000 0.137 0.000 1.312 99 F HN 0.664 nan 8.300 nan 0.000 0.450 100 K N 0.861 121.418 120.400 0.262 0.000 2.156 100 K HA 0.493 4.814 4.320 0.002 0.000 0.254 100 K C -1.705 175.076 176.600 0.302 0.000 0.950 100 K CA -0.909 55.477 56.287 0.165 0.000 0.849 100 K CB 1.855 34.422 32.500 0.112 0.000 1.100 100 K HN 0.736 nan 8.250 nan 0.000 0.434 101 D N 0.289 120.828 120.400 0.232 0.000 2.934 101 D HA 0.152 4.793 4.640 0.002 0.000 0.230 101 D C -0.491 175.905 176.300 0.160 0.000 1.204 101 D CA -0.343 53.803 54.000 0.244 0.000 0.873 101 D CB 2.189 43.197 40.800 0.346 0.000 1.645 101 D HN 0.367 nan 8.370 nan 0.000 0.502 102 S N 2.442 118.218 115.700 0.127 0.000 2.556 102 S HA 0.169 4.640 4.470 0.002 0.000 0.216 102 S C 1.597 176.257 174.600 0.101 0.000 0.970 102 S CA -0.246 58.013 58.200 0.099 0.000 0.912 102 S CB 0.355 63.599 63.200 0.072 0.000 0.790 102 S HN 0.504 nan 8.310 nan 0.000 0.504 103 L N 0.406 121.701 121.223 0.120 0.000 2.316 103 L HA 0.366 4.708 4.340 0.002 0.000 0.207 103 L C 0.176 177.135 176.870 0.149 0.000 1.070 103 L CA 0.460 55.381 54.840 0.134 0.000 0.820 103 L CB 0.094 42.230 42.059 0.128 0.000 0.992 103 L HN 0.218 nan 8.230 nan 0.000 0.466 104 I N 1.390 122.054 120.570 0.156 0.000 2.517 104 I HA 0.003 4.174 4.170 0.002 0.000 0.285 104 I C -0.091 176.103 176.117 0.129 0.000 1.106 104 I CA 0.636 62.031 61.300 0.160 0.000 1.402 104 I CB 0.343 38.464 38.000 0.202 0.000 1.399 104 I HN 0.067 nan 8.210 nan 0.000 0.535 105 K N 6.289 126.749 120.400 0.100 0.000 2.426 105 K HA 0.489 4.811 4.320 0.002 0.000 0.251 105 K C 0.033 176.637 176.600 0.007 0.000 0.941 105 K CA -0.782 55.545 56.287 0.068 0.000 0.808 105 K CB 2.538 35.088 32.500 0.083 0.000 1.265 105 K HN 0.487 nan 8.250 nan 0.000 0.432 106 L N 1.720 122.942 121.223 -0.001 0.000 2.616 106 L HA 0.330 4.671 4.340 0.002 0.000 0.229 106 L C 0.173 177.031 176.870 -0.020 0.000 1.110 106 L CA 0.303 55.118 54.840 -0.042 0.000 0.884 106 L CB 0.170 42.216 42.059 -0.022 0.000 1.115 106 L HN 0.437 nan 8.230 nan 0.000 0.481 107 I N -0.646 119.929 120.570 0.008 0.000 2.689 107 I HA 0.676 4.848 4.170 0.002 0.000 0.299 107 I C 0.445 176.580 176.117 0.029 0.000 1.059 107 I CA -0.638 60.670 61.300 0.014 0.000 1.055 107 I CB 1.943 39.956 38.000 0.021 0.000 1.243 107 I HN 0.066 nan 8.210 nan 0.000 0.425 108 G N 5.442 114.258 108.800 0.027 0.000 2.685 108 G HA2 -0.116 3.845 3.960 0.002 0.000 0.387 108 G HA3 -0.116 3.845 3.960 0.002 0.000 0.387 108 G C -2.178 172.750 174.900 0.045 0.000 1.324 108 G CA -0.424 44.700 45.100 0.040 0.000 0.878 108 G HN 0.492 nan 8.290 nan 0.000 0.527 109 P HA -0.081 nan 4.420 nan 0.000 0.221 109 P C 1.443 178.799 177.300 0.092 0.000 1.145 109 P CA 2.399 65.538 63.100 0.065 0.000 0.795 109 P CB -0.213 31.530 31.700 0.071 0.000 0.775 110 T N -4.451 110.175 114.554 0.119 0.000 3.186 110 T HA 0.157 4.508 4.350 0.002 0.000 0.257 110 T C 0.735 175.557 174.700 0.204 0.000 1.029 110 T CA -0.397 61.831 62.100 0.213 0.000 0.916 110 T CB -0.720 68.233 68.868 0.141 0.000 1.041 110 T HN -0.002 nan 8.240 nan 0.000 0.562 111 S N 1.601 117.335 115.700 0.058 0.000 2.573 111 S HA 0.065 4.537 4.470 0.002 0.000 0.297 111 S C 1.433 175.926 174.600 -0.179 0.000 1.280 111 S CA -0.067 58.110 58.200 -0.038 0.000 1.061 111 S CB 0.423 63.589 63.200 -0.056 0.000 0.812 111 S HN 0.638 nan 8.310 nan 0.000 0.500 112 V N 3.988 123.763 119.914 -0.233 0.000 3.649 112 V HA 0.320 4.441 4.120 0.002 0.000 0.275 112 V C 0.643 176.511 176.094 -0.376 0.000 1.281 112 V CA -0.164 61.894 62.300 -0.405 0.000 1.143 112 V CB -0.497 31.104 31.823 -0.371 0.000 0.892 112 V HN 0.571 nan 8.190 nan 0.000 0.441 113 V N 2.706 122.453 119.914 -0.278 0.000 2.599 113 V HA 0.501 4.623 4.120 0.002 0.000 0.300 113 V C 1.697 177.678 176.094 -0.188 0.000 1.034 113 V CA 1.533 63.704 62.300 -0.215 0.000 1.115 113 V CB -0.039 31.700 31.823 -0.140 0.000 0.934 113 V HN 0.914 nan 8.190 nan 0.000 0.485 114 G N 4.416 113.124 108.800 -0.153 0.000 2.176 114 G HA2 -0.218 3.743 3.960 0.002 0.000 0.253 114 G HA3 -0.218 3.743 3.960 0.002 0.000 0.253 114 G C 0.329 175.153 174.900 -0.126 0.000 0.979 114 G CA 0.296 45.328 45.100 -0.114 0.000 0.641 114 G HN 0.631 nan 8.290 nan 0.000 0.530 115 R N -0.069 120.312 120.500 -0.198 0.000 2.719 115 R HA 0.764 5.105 4.340 0.002 0.000 0.233 115 R C -0.225 175.994 176.300 -0.134 0.000 1.257 115 R CA -0.268 55.709 56.100 -0.206 0.000 1.109 115 R CB 0.956 31.021 30.300 -0.392 0.000 1.447 115 R HN 0.168 nan 8.270 nan 0.000 0.537 116 S N 0.010 115.653 115.700 -0.094 0.000 2.578 116 S HA 0.470 4.941 4.470 0.002 0.000 0.301 116 S C -0.728 173.855 174.600 -0.028 0.000 1.091 116 S CA -0.833 57.345 58.200 -0.037 0.000 1.032 116 S CB 2.109 65.311 63.200 0.004 0.000 1.064 116 S HN 0.221 nan 8.310 nan 0.000 0.508 117 V N 2.285 122.204 119.914 0.009 0.000 2.459 117 V HA 0.582 4.704 4.120 0.002 0.000 0.295 117 V C -0.541 175.563 176.094 0.017 0.000 1.029 117 V CA -0.592 61.714 62.300 0.010 0.000 0.874 117 V CB 1.623 33.494 31.823 0.081 0.000 0.985 117 V HN 0.651 nan 8.190 nan 0.000 0.438 118 V N 5.468 125.371 119.914 -0.019 0.000 2.540 118 V HA 0.525 4.646 4.120 0.002 0.000 0.302 118 V C -0.633 175.423 176.094 -0.063 0.000 1.035 118 V CA -0.620 61.643 62.300 -0.062 0.000 0.873 118 V CB 2.033 33.775 31.823 -0.135 0.000 0.992 118 V HN 0.745 nan 8.190 nan 0.000 0.428 119 I N 4.649 125.196 120.570 -0.039 0.000 2.354 119 I HA 0.475 4.647 4.170 0.002 0.000 0.292 119 I C 0.123 176.165 176.117 -0.125 0.000 0.989 119 I CA 0.252 61.558 61.300 0.011 0.000 1.188 119 I CB 0.774 38.799 38.000 0.042 0.000 1.342 119 I HN 0.597 nan 8.210 nan 0.000 0.457 120 H N 5.451 124.534 119.070 0.022 0.000 2.509 120 H HA 0.440 4.997 4.556 0.003 0.000 0.359 120 H C 0.479 175.820 175.328 0.022 0.000 1.253 120 H CA 0.205 56.272 56.048 0.032 0.000 1.373 120 H CB 1.632 31.419 29.762 0.041 0.000 1.555 120 H HN 0.730 nan 8.280 nan 0.000 0.586 121 A N 1.562 124.498 122.820 0.193 0.000 2.095 121 A HA 0.214 4.535 4.320 0.002 0.000 0.212 121 A C 1.250 178.886 177.584 0.088 0.000 1.162 121 A CA 0.860 52.960 52.037 0.104 0.000 0.753 121 A CB 0.073 19.124 19.000 0.086 0.000 0.840 121 A HN 0.640 nan 8.150 nan 0.000 0.468 122 G N -1.298 107.565 108.800 0.105 0.000 2.644 122 G HA2 0.490 4.451 3.960 0.002 0.000 0.307 122 G HA3 0.490 4.451 3.960 0.002 0.000 0.307 122 G C -0.720 174.210 174.900 0.050 0.000 1.250 122 G CA -0.523 44.610 45.100 0.056 0.000 0.996 122 G HN 0.302 nan 8.290 nan 0.000 0.489 123 Q N -0.156 119.663 119.800 0.031 0.000 2.293 123 Q HA 0.223 4.564 4.340 0.002 0.000 0.251 123 Q C -0.985 175.038 176.000 0.040 0.000 0.930 123 Q CA -0.554 55.270 55.803 0.035 0.000 0.893 123 Q CB 1.156 29.910 28.738 0.027 0.000 1.215 123 Q HN 0.419 nan 8.270 nan 0.000 0.425 124 D N 2.171 122.618 120.400 0.079 0.000 2.312 124 D HA -0.009 4.633 4.640 0.002 0.000 0.252 124 D C -0.047 176.316 176.300 0.106 0.000 1.150 124 D CA -0.326 53.754 54.000 0.134 0.000 0.870 124 D CB 1.116 42.087 40.800 0.285 0.000 1.153 124 D HN 0.670 nan 8.370 nan 0.000 0.457 125 D N 3.855 124.304 120.400 0.082 0.000 2.363 125 D HA -0.078 4.563 4.640 0.002 0.000 0.226 125 D C 1.216 177.569 176.300 0.087 0.000 1.020 125 D CA -0.053 53.985 54.000 0.063 0.000 0.892 125 D CB -0.531 40.288 40.800 0.031 0.000 0.900 125 D HN 0.561 nan 8.370 nan 0.000 0.531 126 L N -1.296 120.022 121.223 0.157 0.000 4.179 126 L HA -0.245 4.096 4.340 0.002 0.000 0.418 126 L C 1.336 178.251 176.870 0.076 0.000 1.168 126 L CA 0.258 55.164 54.840 0.110 0.000 0.972 126 L CB -2.121 39.957 42.059 0.031 0.000 2.005 126 L HN 0.435 nan 8.230 nan 0.000 0.935 127 G N -1.012 107.906 108.800 0.197 0.000 2.148 127 G HA2 -0.337 3.624 3.960 0.002 0.000 0.254 127 G HA3 -0.337 3.624 3.960 0.002 0.000 0.254 127 G C 0.550 175.476 174.900 0.042 0.000 0.981 127 G CA 0.699 45.874 45.100 0.126 0.000 0.670 127 G HN 0.416 nan 8.290 nan 0.000 0.528 128 K N 0.478 120.899 120.400 0.035 0.000 2.374 128 K HA 0.394 4.715 4.320 0.002 0.000 0.196 128 K C 1.728 178.336 176.600 0.012 0.000 1.023 128 K CA 0.595 56.891 56.287 0.015 0.000 1.103 128 K CB 0.402 32.908 32.500 0.010 0.000 0.848 128 K HN 0.515 nan 8.250 nan 0.000 0.528 129 G N 1.069 109.879 108.800 0.015 0.000 2.569 129 G HA2 0.002 3.964 3.960 0.002 0.000 0.249 129 G HA3 0.002 3.964 3.960 0.002 0.000 0.249 129 G C -0.264 174.637 174.900 0.003 0.000 1.216 129 G CA -0.530 44.574 45.100 0.006 0.000 0.845 129 G HN 0.224 nan 8.290 nan 0.000 0.568 130 D N 0.591 120.991 120.400 -0.000 0.000 2.676 130 D HA 0.063 4.705 4.640 0.002 0.000 0.239 130 D C 0.611 176.910 176.300 -0.003 0.000 1.213 130 D CA 0.155 54.155 54.000 -0.001 0.000 0.835 130 D CB -0.385 40.415 40.800 -0.001 0.000 1.009 130 D HN 0.340 nan 8.370 nan 0.000 0.479 131 T N -2.217 112.334 114.554 -0.005 0.000 2.907 131 T HA 0.205 4.556 4.350 0.002 0.000 0.292 131 T C 1.252 175.947 174.700 -0.009 0.000 1.043 131 T CA -0.900 61.195 62.100 -0.008 0.000 1.003 131 T CB 2.663 71.523 68.868 -0.013 0.000 1.084 131 T HN -0.082 nan 8.240 nan 0.000 0.483 132 E N 1.016 121.211 120.200 -0.009 0.000 2.153 132 E HA -0.200 4.152 4.350 0.002 0.000 0.194 132 E C 1.208 177.798 176.600 -0.016 0.000 0.988 132 E CA 1.121 57.516 56.400 -0.008 0.000 0.811 132 E CB -0.269 29.427 29.700 -0.007 0.000 0.746 132 E HN 0.661 nan 8.360 nan 0.000 0.466 133 E N 0.955 121.139 120.200 -0.027 0.000 2.204 133 E HA -0.091 4.261 4.350 0.002 0.000 0.195 133 E C 2.010 178.568 176.600 -0.070 0.000 0.990 133 E CA 0.899 57.269 56.400 -0.050 0.000 0.821 133 E CB -0.213 29.456 29.700 -0.052 0.000 0.750 133 E HN 0.298 nan 8.360 nan 0.000 0.477 134 S N 0.163 115.837 115.700 -0.043 0.000 2.382 134 S HA -0.070 4.401 4.470 0.002 0.000 0.228 134 S C 1.878 176.477 174.600 -0.001 0.000 1.027 134 S CA 0.625 58.806 58.200 -0.032 0.000 0.991 134 S CB -0.027 63.172 63.200 -0.000 0.000 0.823 134 S HN 0.215 nan 8.310 nan 0.000 0.469 135 L N -0.078 121.150 121.223 0.009 0.000 2.554 135 L HA 0.143 4.484 4.340 0.002 0.000 0.226 135 L C 2.328 179.238 176.870 0.068 0.000 1.137 135 L CA 0.401 55.265 54.840 0.041 0.000 0.863 135 L CB -0.131 41.942 42.059 0.022 0.000 0.985 135 L HN 0.135 nan 8.230 nan 0.000 0.451 136 K N -0.369 120.035 120.400 0.006 0.000 2.266 136 K HA 0.118 4.439 4.320 0.002 0.000 0.209 136 K C 1.928 178.434 176.600 -0.157 0.000 1.065 136 K CA 1.598 57.889 56.287 0.007 0.000 0.946 136 K CB -0.028 32.443 32.500 -0.049 0.000 1.069 136 K HN 0.223 nan 8.250 nan 0.000 0.472 137 T N -3.533 110.817 114.554 -0.339 0.000 3.003 137 T HA 0.241 4.592 4.350 0.002 0.000 0.261 137 T C 1.185 175.437 174.700 -0.746 0.000 1.003 137 T CA 0.750 62.518 62.100 -0.554 0.000 0.917 137 T CB 0.710 69.369 68.868 -0.348 0.000 1.084 137 T HN 0.303 nan 8.240 nan 0.000 0.522 138 G N 2.581 110.969 108.800 -0.687 0.000 2.155 138 G HA2 -0.337 3.624 3.960 0.002 0.000 0.257 138 G HA3 -0.337 3.624 3.960 0.002 0.000 0.257 138 G C 0.417 175.210 174.900 -0.178 0.000 0.983 138 G CA 0.130 44.986 45.100 -0.407 0.000 0.676 138 G HN 0.639 nan 8.290 nan 0.000 0.528 139 N N -1.943 116.644 118.700 -0.188 0.000 2.708 139 N HA -0.278 4.463 4.740 0.002 0.000 0.249 139 N C 1.439 176.880 175.510 -0.116 0.000 1.097 139 N CA 1.433 54.412 53.050 -0.119 0.000 0.710 139 N CB -1.290 37.158 38.487 -0.064 0.000 1.032 139 N HN 1.556 nan 8.380 nan 0.000 0.551 140 A N -0.078 122.620 122.820 -0.202 0.000 2.239 140 A HA 0.392 4.714 4.320 0.002 0.000 0.209 140 A C 1.547 179.030 177.584 -0.168 0.000 1.171 140 A CA 1.667 53.561 52.037 -0.239 0.000 0.768 140 A CB -0.244 18.494 19.000 -0.437 0.000 0.790 140 A HN 1.182 nan 8.150 nan 0.000 0.478 141 G N -1.088 107.654 108.800 -0.096 0.000 2.632 141 G HA2 -0.128 3.833 3.960 0.002 0.000 0.224 141 G HA3 -0.128 3.833 3.960 0.002 0.000 0.224 141 G C -2.648 172.360 174.900 0.181 0.000 1.341 141 G CA -0.412 44.710 45.100 0.037 0.000 0.880 141 G HN 0.352 nan 8.290 nan 0.000 0.566 142 P HA 0.358 nan 4.420 nan 0.000 0.271 142 P C -0.126 177.302 177.300 0.213 0.000 1.238 142 P CA 0.112 63.311 63.100 0.166 0.000 0.794 142 P CB 0.208 31.964 31.700 0.093 0.000 0.959 143 R N 1.847 122.401 120.500 0.090 0.000 2.396 143 R HA 0.219 4.560 4.340 0.002 0.000 0.292 143 R C -1.591 174.705 176.300 -0.007 0.000 1.240 143 R CA -1.261 54.822 56.100 -0.029 0.000 1.270 143 R CB 0.571 30.841 30.300 -0.049 0.000 1.108 143 R HN 0.451 nan 8.270 nan 0.000 0.573 144 P HA -0.098 nan 4.420 nan 0.000 0.220 144 P C -0.090 177.213 177.300 0.006 0.000 1.148 144 P CA 0.991 64.098 63.100 0.011 0.000 0.803 144 P CB 0.503 32.214 31.700 0.017 0.000 0.782 145 A N -0.995 121.822 122.820 -0.005 0.000 2.572 145 A HA 0.659 4.981 4.320 0.002 0.000 0.295 145 A C -0.783 176.804 177.584 0.005 0.000 1.072 145 A CA -0.249 51.792 52.037 0.007 0.000 0.691 145 A CB 1.170 20.181 19.000 0.018 0.000 1.291 145 A HN 0.359 nan 8.150 nan 0.000 0.404 146 c N -0.958 117.654 118.600 0.020 0.000 3.312 146 c HA 1.025 5.597 4.570 0.002 0.000 0.332 146 c C -0.017 174.096 174.090 0.038 0.000 1.340 146 c CA -0.087 56.258 56.329 0.027 0.000 1.265 146 c CB 1.213 43.731 42.510 0.013 0.000 1.563 146 c HN 2.341 nan 8.230 nan 0.000 0.471 147 G N 0.142 108.970 108.800 0.046 0.000 2.742 147 G HA2 0.631 4.592 3.960 0.002 0.000 0.296 147 G HA3 0.631 4.592 3.960 0.002 0.000 0.296 147 G C -1.519 173.403 174.900 0.037 0.000 1.436 147 G CA -0.512 44.615 45.100 0.047 0.000 0.928 147 G HN 1.279 nan 8.290 nan 0.000 0.520 148 V N 1.968 121.896 119.914 0.023 0.000 2.530 148 V HA 0.261 4.382 4.120 0.002 0.000 0.282 148 V C 0.630 176.724 176.094 0.000 0.000 1.048 148 V CA -0.340 61.960 62.300 0.000 0.000 0.997 148 V CB 1.228 33.049 31.823 -0.005 0.000 0.987 148 V HN 0.558 nan 8.190 nan 0.000 0.477 149 I N 4.738 125.282 120.570 -0.043 0.000 2.421 149 I HA 0.371 4.542 4.170 0.002 0.000 0.291 149 I C 1.017 177.097 176.117 -0.061 0.000 1.089 149 I CA 0.580 61.842 61.300 -0.063 0.000 1.354 149 I CB 0.299 38.153 38.000 -0.243 0.000 1.413 149 I HN 0.746 nan 8.210 nan 0.000 0.513 150 G N 6.455 115.248 108.800 -0.012 0.000 2.489 150 G HA2 0.659 4.620 3.960 0.002 0.000 0.327 150 G HA3 0.659 4.620 3.960 0.002 0.000 0.327 150 G C -0.553 174.346 174.900 -0.002 0.000 1.189 150 G CA -0.838 44.254 45.100 -0.013 0.000 0.962 150 G HN 0.386 nan 8.290 nan 0.000 0.486 151 L N 0.281 121.499 121.223 -0.008 0.000 2.439 151 L HA 0.486 4.828 4.340 0.002 0.000 0.269 151 L C 0.897 177.775 176.870 0.013 0.000 1.179 151 L CA 0.074 54.914 54.840 -0.001 0.000 0.828 151 L CB 1.462 43.516 42.059 -0.007 0.000 1.106 151 L HN 0.568 nan 8.230 nan 0.000 0.467 152 T N 1.711 116.277 114.554 0.020 0.000 2.754 152 T HA 0.424 4.775 4.350 0.002 0.000 0.296 152 T C -1.171 173.541 174.700 0.019 0.000 1.205 152 T CA -0.701 61.412 62.100 0.022 0.000 1.009 152 T CB 1.737 70.624 68.868 0.032 0.000 1.368 152 T HN 0.884 nan 8.240 nan 0.000 0.509 153 N N 0.000 118.710 118.700 0.017 0.000 1.763 153 N HA 0.000 4.741 4.740 0.002 0.000 0.220 153 N CA 0.000 53.058 53.050 0.013 0.000 0.885 153 N CB 0.000 38.493 38.487 0.009 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667