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 1ub3_1_A DATA FIRST_RESID 2 DATA SEQUENCE DLAAHIDHTL LKPTATLEEV AKAAEEALEY GFYGLCIPPS YVAWVRARYP DATA SEQUENCE HAPFRLVTVV GFPLGYQEKE VKALEAALAC ARGADEVDMV LHLGRAKAGD DATA SEQUENCE LDYLEAEVRA VREAVPQAVL KVILETGYFS PEEIARLAEA AIRGGADFLK DATA SEQUENCE TSTGFGPRGA SLEDVALLVR VAQGRAQVKA AGGIRDRETA LRMLKAGASR DATA SEQUENCE LGTSSGVALV A 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.437 176.300 0.229 0.000 2.045 2 D CA 0.000 54.084 54.000 0.139 0.000 0.868 2 D CB 0.000 40.855 40.800 0.092 0.000 0.688 3 L N 1.786 123.129 121.223 0.200 0.000 2.042 3 L HA 0.003 4.343 4.340 0.000 0.000 0.210 3 L C 2.558 179.583 176.870 0.258 0.000 1.076 3 L CA 2.983 57.963 54.840 0.233 0.000 0.749 3 L CB -1.066 41.078 42.059 0.141 0.000 0.893 3 L HN 0.693 nan 8.230 nan 0.000 0.432 4 A N -0.436 122.523 122.820 0.233 0.000 1.940 4 A HA -0.137 4.183 4.320 0.000 0.000 0.219 4 A C 2.307 180.066 177.584 0.291 0.000 1.176 4 A CA 1.635 53.870 52.037 0.330 0.000 0.631 4 A CB -1.147 17.968 19.000 0.192 0.000 0.814 4 A HN 0.570 nan 8.150 nan 0.000 0.446 5 A N -1.925 120.985 122.820 0.150 0.000 2.248 5 A HA -0.038 4.282 4.320 0.000 0.000 0.210 5 A C 1.454 178.935 177.584 -0.171 0.000 1.174 5 A CA 1.022 53.089 52.037 0.050 0.000 0.750 5 A CB -0.611 18.345 19.000 -0.074 0.000 0.780 5 A HN 0.677 nan 8.150 nan 0.000 0.478 6 H N -1.589 117.557 119.070 0.127 0.000 3.058 6 H HA 0.347 4.903 4.556 0.000 0.000 0.266 6 H C -0.371 174.979 175.328 0.037 0.000 1.135 6 H CA -0.202 55.859 56.048 0.023 0.000 1.174 6 H CB 0.501 30.275 29.762 0.019 0.000 1.581 6 H HN 0.358 nan 8.280 nan 0.000 0.553 7 I N 1.924 122.611 120.570 0.196 0.000 2.359 7 I HA 0.078 4.248 4.170 0.000 0.000 0.294 7 I C -0.300 175.870 176.117 0.090 0.000 0.987 7 I CA -0.515 60.839 61.300 0.090 0.000 1.225 7 I CB 1.613 39.599 38.000 -0.022 0.000 1.366 7 I HN -0.165 nan 8.210 nan 0.000 0.466 8 D N 5.033 125.441 120.400 0.014 0.000 2.456 8 D HA 0.094 4.734 4.640 0.000 0.000 0.219 8 D C 0.031 176.287 176.300 -0.073 0.000 1.126 8 D CA -0.058 53.949 54.000 0.012 0.000 0.890 8 D CB 0.267 41.051 40.800 -0.026 0.000 1.025 8 D HN 0.384 nan 8.370 nan 0.000 0.511 9 H N 2.112 121.026 119.070 -0.260 0.000 2.975 9 H HA 0.105 4.661 4.556 0.000 0.000 0.303 9 H C -0.488 174.703 175.328 -0.229 0.000 1.023 9 H CA 0.344 56.149 56.048 -0.405 0.000 1.473 9 H CB 0.546 30.010 29.762 -0.497 0.000 1.498 9 H HN 0.146 nan 8.280 nan 0.000 0.549 10 T N 6.362 120.658 114.554 -0.430 0.000 2.855 10 T HA 0.323 4.673 4.350 0.000 0.000 0.281 10 T C -0.586 173.897 174.700 -0.362 0.000 1.007 10 T CA -0.776 61.124 62.100 -0.333 0.000 1.009 10 T CB 1.476 70.234 68.868 -0.182 0.000 0.983 10 T HN 0.418 nan 8.240 nan 0.000 0.455 11 L N 4.123 125.194 121.223 -0.253 0.000 2.529 11 L HA 0.494 4.834 4.340 0.000 0.000 0.260 11 L C -0.738 176.080 176.870 -0.086 0.000 0.997 11 L CA 0.011 54.741 54.840 -0.183 0.000 0.885 11 L CB 0.501 42.432 42.059 -0.213 0.000 1.185 11 L HN 0.703 nan 8.230 nan 0.000 0.442 12 L N 4.031 125.258 121.223 0.006 0.000 3.184 12 L HA 0.265 4.605 4.340 0.000 0.000 0.283 12 L C 0.472 177.510 176.870 0.280 0.000 1.218 12 L CA -0.494 54.417 54.840 0.119 0.000 1.028 12 L CB 0.210 42.364 42.059 0.158 0.000 1.400 12 L HN 0.530 nan 8.230 nan 0.000 0.591 13 K N -0.161 120.351 120.400 0.186 0.000 2.382 13 K HA 0.191 4.511 4.320 0.000 0.000 0.275 13 K C -1.880 174.827 176.600 0.179 0.000 1.009 13 K CA -1.169 55.250 56.287 0.219 0.000 0.970 13 K CB 0.499 33.056 32.500 0.095 0.000 0.934 13 K HN -0.246 nan 8.250 nan 0.000 0.479 14 P HA -0.217 nan 4.420 nan 0.000 0.216 14 P C 0.875 178.231 177.300 0.094 0.000 1.154 14 P CA 1.605 64.777 63.100 0.120 0.000 0.865 14 P CB -0.087 31.677 31.700 0.108 0.000 0.789 15 T N -3.970 110.631 114.554 0.079 0.000 3.235 15 T HA 0.460 4.810 4.350 0.000 0.000 0.251 15 T C 0.756 175.484 174.700 0.047 0.000 1.060 15 T CA -0.307 61.828 62.100 0.059 0.000 0.949 15 T CB -0.861 68.031 68.868 0.040 0.000 1.020 15 T HN 0.096 nan 8.240 nan 0.000 0.564 16 A N 2.718 125.567 122.820 0.049 0.000 2.561 16 A HA 0.449 4.769 4.320 0.000 0.000 0.251 16 A C 1.053 178.616 177.584 -0.035 0.000 1.062 16 A CA -0.053 51.970 52.037 -0.023 0.000 0.761 16 A CB -0.386 18.579 19.000 -0.059 0.000 0.986 16 A HN 0.692 nan 8.150 nan 0.000 0.510 17 T N 0.778 115.271 114.554 -0.101 0.000 2.881 17 T HA 0.391 4.741 4.350 0.000 0.000 0.278 17 T C 1.119 175.631 174.700 -0.313 0.000 0.982 17 T CA -0.298 61.747 62.100 -0.092 0.000 0.989 17 T CB 0.630 69.457 68.868 -0.068 0.000 1.058 17 T HN 0.579 nan 8.240 nan 0.000 0.529 18 L N 0.479 121.561 121.223 -0.236 0.000 2.083 18 L HA 0.021 4.361 4.340 0.000 0.000 0.209 18 L C 2.649 179.237 176.870 -0.471 0.000 1.083 18 L CA 2.062 56.629 54.840 -0.456 0.000 0.752 18 L CB -1.129 40.738 42.059 -0.321 0.000 0.899 18 L HN 0.986 nan 8.230 nan 0.000 0.433 19 E N -0.572 119.467 120.200 -0.268 0.000 2.077 19 E HA -0.259 4.091 4.350 0.000 0.000 0.193 19 E C 1.924 178.424 176.600 -0.167 0.000 0.989 19 E CA 1.581 57.874 56.400 -0.180 0.000 0.800 19 E CB -0.089 29.553 29.700 -0.096 0.000 0.746 19 E HN 0.674 nan 8.360 nan 0.000 0.452 20 E N -0.195 119.891 120.200 -0.189 0.000 2.152 20 E HA -0.125 4.225 4.350 0.000 0.000 0.192 20 E C 2.184 178.665 176.600 -0.199 0.000 0.983 20 E CA 0.969 57.276 56.400 -0.156 0.000 0.818 20 E CB 0.211 29.826 29.700 -0.143 0.000 0.758 20 E HN 0.149 nan 8.360 nan 0.000 0.467 21 V N 1.430 121.131 119.914 -0.354 0.000 2.358 21 V HA -0.258 3.862 4.120 0.000 0.000 0.246 21 V C 2.332 178.340 176.094 -0.144 0.000 1.047 21 V CA 1.819 63.905 62.300 -0.357 0.000 1.035 21 V CB -0.615 30.794 31.823 -0.689 0.000 0.658 21 V HN 0.308 nan 8.190 nan 0.000 0.452 22 A N -0.113 122.596 122.820 -0.186 0.000 1.902 22 A HA -0.289 4.031 4.320 0.000 0.000 0.217 22 A C 2.337 180.014 177.584 0.154 0.000 1.181 22 A CA 2.303 54.403 52.037 0.105 0.000 0.623 22 A CB -0.495 18.533 19.000 0.046 0.000 0.818 22 A HN 0.545 nan 8.150 nan 0.000 0.443 23 K N -0.336 120.096 120.400 0.053 0.000 2.057 23 K HA -0.063 4.257 4.320 0.000 0.000 0.207 23 K C 2.130 178.795 176.600 0.110 0.000 1.049 23 K CA 1.236 57.570 56.287 0.079 0.000 0.931 23 K CB -0.349 32.176 32.500 0.042 0.000 0.714 23 K HN 0.344 nan 8.250 nan 0.000 0.440 24 A N 1.032 123.891 122.820 0.064 0.000 1.933 24 A HA -0.099 4.221 4.320 0.000 0.000 0.218 24 A C 2.320 179.971 177.584 0.112 0.000 1.175 24 A CA 1.845 53.939 52.037 0.094 0.000 0.628 24 A CB -0.783 18.164 19.000 -0.089 0.000 0.814 24 A HN 0.499 nan 8.150 nan 0.000 0.444 25 A N -0.197 122.661 122.820 0.063 0.000 1.898 25 A HA -0.156 4.164 4.320 0.000 0.000 0.216 25 A C 1.916 179.505 177.584 0.009 0.000 1.181 25 A CA 1.539 53.561 52.037 -0.026 0.000 0.620 25 A CB -0.511 18.638 19.000 0.249 0.000 0.819 25 A HN 0.625 nan 8.150 nan 0.000 0.442 26 E N -0.219 120.051 120.200 0.117 0.000 2.153 26 E HA -0.202 4.148 4.350 0.000 0.000 0.194 26 E C 1.935 178.565 176.600 0.049 0.000 0.988 26 E CA 1.320 57.776 56.400 0.092 0.000 0.811 26 E CB -0.175 29.602 29.700 0.127 0.000 0.746 26 E HN 0.749 nan 8.360 nan 0.000 0.466 27 E N 0.680 120.958 120.200 0.129 0.000 2.106 27 E HA -0.133 4.217 4.350 0.000 0.000 0.192 27 E C 2.098 178.760 176.600 0.103 0.000 0.984 27 E CA 0.793 57.311 56.400 0.196 0.000 0.806 27 E CB -0.080 29.841 29.700 0.369 0.000 0.750 27 E HN 0.194 nan 8.360 nan 0.000 0.458 28 A N 1.176 124.086 122.820 0.149 0.000 1.933 28 A HA -0.152 4.168 4.320 0.000 0.000 0.218 28 A C 2.166 179.735 177.584 -0.024 0.000 1.175 28 A CA 1.051 53.159 52.037 0.119 0.000 0.628 28 A CB -0.523 18.405 19.000 -0.120 0.000 0.814 28 A HN 0.120 nan 8.150 nan 0.000 0.444 29 L N -1.199 120.016 121.223 -0.014 0.000 2.072 29 L HA -0.135 4.205 4.340 0.000 0.000 0.205 29 L C 2.635 179.406 176.870 -0.166 0.000 1.079 29 L CA 1.617 56.432 54.840 -0.041 0.000 0.752 29 L CB -0.493 41.535 42.059 -0.053 0.000 0.906 29 L HN 0.549 nan 8.230 nan 0.000 0.436 30 E N 0.031 120.077 120.200 -0.257 0.000 2.051 30 E HA -0.229 4.121 4.350 0.000 0.000 0.192 30 E C 1.781 177.990 176.600 -0.650 0.000 0.991 30 E CA 1.592 57.707 56.400 -0.475 0.000 0.799 30 E CB -0.033 29.277 29.700 -0.651 0.000 0.748 30 E HN 0.520 nan 8.360 nan 0.000 0.449 31 Y N -0.976 119.048 120.300 -0.459 0.000 2.466 31 Y HA 0.269 4.819 4.550 0.000 0.000 0.272 31 Y C 1.206 176.735 175.900 -0.619 0.000 1.169 31 Y CA 0.172 57.889 58.100 -0.637 0.000 1.285 31 Y CB 1.093 38.917 38.460 -1.060 0.000 1.078 31 Y HN 0.201 nan 8.280 nan 0.000 0.523 32 G N 0.532 109.121 108.800 -0.352 0.000 2.246 32 G HA2 -0.305 3.655 3.960 0.000 0.000 0.273 32 G HA3 -0.305 3.655 3.960 0.000 0.000 0.273 32 G C -0.305 174.562 174.900 -0.055 0.000 1.055 32 G CA -0.433 44.572 45.100 -0.157 0.000 0.851 32 G HN 0.138 nan 8.290 nan 0.000 0.500 33 F N -0.833 119.165 119.950 0.079 0.000 2.518 33 F HA 0.363 4.890 4.527 -0.000 0.000 0.359 33 F C 1.656 177.534 175.800 0.130 0.000 1.118 33 F CA -0.602 57.450 58.000 0.086 0.000 1.287 33 F CB 0.291 39.312 39.000 0.035 0.000 1.132 33 F HN 0.175 nan 8.300 nan 0.000 0.587 34 Y N 1.647 122.096 120.300 0.249 0.000 2.165 34 Y HA 0.044 4.594 4.550 -0.000 0.000 0.286 34 Y C 1.261 177.269 175.900 0.181 0.000 1.155 34 Y CA 1.480 59.672 58.100 0.153 0.000 1.164 34 Y CB -0.268 38.238 38.460 0.076 0.000 0.978 34 Y HN 0.509 nan 8.280 nan 0.000 0.513 35 G N -0.696 108.287 108.800 0.306 0.000 2.642 35 G HA2 0.487 4.447 3.960 0.000 0.000 0.293 35 G HA3 0.487 4.447 3.960 0.000 0.000 0.293 35 G C -2.389 172.553 174.900 0.070 0.000 1.341 35 G CA -0.728 44.486 45.100 0.189 0.000 0.916 35 G HN 0.126 nan 8.290 nan 0.000 0.474 36 L N 0.661 121.855 121.223 -0.048 0.000 2.372 36 L HA 0.664 5.004 4.340 0.000 0.000 0.274 36 L C -0.693 176.114 176.870 -0.105 0.000 0.988 36 L CA -0.810 53.906 54.840 -0.207 0.000 0.833 36 L CB 1.418 43.092 42.059 -0.642 0.000 1.236 36 L HN 0.600 nan 8.230 nan 0.000 0.410 37 C N 7.480 126.708 119.300 -0.120 0.000 2.251 37 C HA 0.844 5.304 4.460 0.000 0.000 0.323 37 C C -0.101 174.813 174.990 -0.126 0.000 1.241 37 C CA -0.520 58.433 59.018 -0.109 0.000 1.601 37 C CB -1.122 26.543 27.740 -0.125 0.000 2.251 37 C HN 0.735 nan 8.230 nan 0.000 0.488 38 I N 4.095 124.620 120.570 -0.075 0.000 3.145 38 I HA 0.773 4.943 4.170 0.000 0.000 0.313 38 I C -2.855 173.263 176.117 0.000 0.000 1.122 38 I CA -3.219 58.054 61.300 -0.045 0.000 0.987 38 I CB 0.022 38.017 38.000 -0.007 0.000 1.236 38 I HN 0.261 nan 8.210 nan 0.000 0.453 39 P HA 0.148 nan 4.420 nan 0.000 0.267 39 P C -2.025 175.334 177.300 0.099 0.000 1.200 39 P CA -0.837 62.320 63.100 0.096 0.000 0.772 39 P CB -0.070 31.767 31.700 0.229 0.000 0.855 40 P HA -0.194 nan 4.420 nan 0.000 0.217 40 P C 0.869 178.175 177.300 0.010 0.000 1.148 40 P CA 1.732 64.844 63.100 0.020 0.000 0.828 40 P CB -0.324 31.377 31.700 0.002 0.000 0.783 41 S N -2.621 113.042 115.700 -0.061 0.000 2.607 41 S HA -0.035 4.435 4.470 0.000 0.000 0.224 41 S C 1.310 175.761 174.600 -0.248 0.000 0.969 41 S CA 0.181 58.274 58.200 -0.178 0.000 0.927 41 S CB -1.161 61.859 63.200 -0.300 0.000 0.772 41 S HN 0.222 nan 8.310 nan 0.000 0.533 42 Y N -0.013 120.319 120.300 0.054 0.000 2.481 42 Y HA 0.362 4.912 4.550 0.000 0.000 0.247 42 Y C 1.964 177.972 175.900 0.180 0.000 1.151 42 Y CA -0.457 57.705 58.100 0.103 0.000 1.238 42 Y CB 0.308 38.799 38.460 0.051 0.000 1.179 42 Y HN 0.103 nan 8.280 nan 0.000 0.524 43 V N 0.091 120.149 119.914 0.239 0.000 2.295 43 V HA -0.353 3.767 4.120 0.000 0.000 0.246 43 V C 2.477 178.686 176.094 0.192 0.000 1.049 43 V CA 2.130 64.548 62.300 0.197 0.000 1.024 43 V CB -0.978 30.915 31.823 0.117 0.000 0.648 43 V HN 0.495 nan 8.190 nan 0.000 0.447 44 A N -1.033 121.882 122.820 0.159 0.000 1.908 44 A HA -0.306 4.014 4.320 0.000 0.000 0.218 44 A C 1.973 179.649 177.584 0.154 0.000 1.181 44 A CA 2.182 54.292 52.037 0.122 0.000 0.627 44 A CB -0.981 18.075 19.000 0.093 0.000 0.818 44 A HN 0.744 nan 8.150 nan 0.000 0.445 45 W N 0.536 121.886 121.300 0.084 0.000 2.355 45 W HA -0.175 4.485 4.660 0.000 0.000 0.309 45 W C 2.040 178.617 176.519 0.097 0.000 1.206 45 W CA 2.353 59.752 57.345 0.089 0.000 1.284 45 W CB -0.321 29.227 29.460 0.147 0.000 1.145 45 W HN 0.108 nan 8.180 nan 0.000 0.502 46 V N 1.220 121.389 119.914 0.424 0.000 2.343 46 V HA -0.308 3.812 4.120 0.000 0.000 0.247 46 V C 2.403 178.553 176.094 0.093 0.000 1.051 46 V CA 2.335 64.825 62.300 0.317 0.000 1.036 46 V CB -1.091 31.026 31.823 0.490 0.000 0.654 46 V HN 0.121 nan 8.190 nan 0.000 0.451 47 R N 1.050 121.592 120.500 0.069 0.000 2.092 47 R HA -0.046 4.294 4.340 0.000 0.000 0.231 47 R C 2.096 178.312 176.300 -0.140 0.000 1.119 47 R CA 1.835 57.928 56.100 -0.013 0.000 0.970 47 R CB -0.925 29.376 30.300 0.002 0.000 0.864 47 R HN 0.451 nan 8.270 nan 0.000 0.440 48 A N -0.001 122.698 122.820 -0.202 0.000 1.968 48 A HA -0.073 4.247 4.320 0.000 0.000 0.217 48 A C 2.157 179.490 177.584 -0.418 0.000 1.169 48 A CA 1.462 53.337 52.037 -0.270 0.000 0.638 48 A CB -0.422 18.432 19.000 -0.244 0.000 0.812 48 A HN 0.292 nan 8.150 nan 0.000 0.446 49 R N -1.305 118.800 120.500 -0.658 0.000 2.115 49 R HA -0.022 4.318 4.340 0.000 0.000 0.226 49 R C -0.566 175.202 176.300 -0.886 0.000 1.100 49 R CA 1.137 56.672 56.100 -0.943 0.000 0.980 49 R CB -0.350 29.007 30.300 -1.572 0.000 0.875 49 R HN 0.520 nan 8.270 nan 0.000 0.445 50 Y N 0.143 120.287 120.300 -0.261 0.000 2.584 50 Y HA 0.332 4.882 4.550 -0.000 0.000 0.358 50 Y C -1.764 173.975 175.900 -0.268 0.000 1.028 50 Y CA -2.207 55.766 58.100 -0.212 0.000 1.148 50 Y CB 1.753 40.115 38.460 -0.163 0.000 1.126 50 Y HN 0.091 nan 8.280 nan 0.000 0.658 51 P HA -0.208 nan 4.420 nan 0.000 0.217 51 P C 0.240 177.202 177.300 -0.563 0.000 1.148 51 P CA 1.842 64.687 63.100 -0.424 0.000 0.828 51 P CB 0.420 31.788 31.700 -0.553 0.000 0.783 52 H N -0.964 118.056 119.070 -0.084 0.000 2.528 52 H HA 0.492 5.048 4.556 0.000 0.000 0.256 52 H C 0.416 175.631 175.328 -0.190 0.000 1.204 52 H CA -1.020 54.960 56.048 -0.114 0.000 0.955 52 H CB -0.094 29.618 29.762 -0.083 0.000 1.817 52 H HN 0.093 nan 8.280 nan 0.000 0.579 53 A N 2.799 125.466 122.820 -0.255 0.000 2.561 53 A HA 0.089 4.409 4.320 0.000 0.000 0.234 53 A C -0.629 176.629 177.584 -0.544 0.000 1.055 53 A CA -0.710 50.961 52.037 -0.610 0.000 0.756 53 A CB 0.456 18.651 19.000 -1.342 0.000 0.986 53 A HN 0.218 nan 8.150 nan 0.000 0.505 54 P HA 0.005 nan 4.420 nan 0.000 0.225 54 P C 0.170 177.325 177.300 -0.243 0.000 1.156 54 P CA 0.646 63.589 63.100 -0.262 0.000 0.787 54 P CB -0.174 31.435 31.700 -0.151 0.000 0.802 55 F N -0.278 119.591 119.950 -0.135 0.000 2.371 55 F HA 0.673 5.200 4.527 0.000 0.000 0.329 55 F C 0.571 176.277 175.800 -0.157 0.000 1.107 55 F CA -2.228 55.678 58.000 -0.157 0.000 1.137 55 F CB 0.015 38.974 39.000 -0.069 0.000 1.214 55 F HN -0.423 nan 8.300 nan 0.000 0.536 56 R N 1.996 122.536 120.500 0.066 0.000 2.438 56 R HA 0.404 4.744 4.340 0.000 0.000 0.287 56 R C -1.006 175.449 176.300 0.258 0.000 1.077 56 R CA -0.649 55.486 56.100 0.057 0.000 1.034 56 R CB 0.615 30.901 30.300 -0.024 0.000 0.993 56 R HN 0.747 nan 8.270 nan 0.000 0.459 57 L N 4.677 126.032 121.223 0.221 0.000 2.260 57 L HA 0.365 4.705 4.340 0.000 0.000 0.289 57 L C -1.045 175.896 176.870 0.118 0.000 1.057 57 L CA -0.151 54.829 54.840 0.233 0.000 0.811 57 L CB 1.038 43.233 42.059 0.227 0.000 1.184 57 L HN 0.341 nan 8.230 nan 0.000 0.429 58 V N 4.363 124.322 119.914 0.076 0.000 2.581 58 V HA 0.749 4.869 4.120 0.000 0.000 0.303 58 V C 0.200 176.289 176.094 -0.008 0.000 1.041 58 V CA -0.482 61.831 62.300 0.022 0.000 0.907 58 V CB 1.725 33.544 31.823 -0.008 0.000 0.994 58 V HN 0.853 nan 8.190 nan 0.000 0.442 59 T N 1.894 116.433 114.554 -0.026 0.000 2.778 59 T HA 0.727 5.077 4.350 0.000 0.000 0.293 59 T C -1.303 173.332 174.700 -0.108 0.000 1.144 59 T CA -0.258 61.805 62.100 -0.062 0.000 1.010 59 T CB 1.943 70.802 68.868 -0.015 0.000 1.325 59 T HN 0.880 nan 8.240 nan 0.000 0.515 60 V N 0.141 119.953 119.914 -0.169 0.000 2.715 60 V HA 0.960 5.080 4.120 0.000 0.000 0.310 60 V C -0.855 175.216 176.094 -0.039 0.000 1.054 60 V CA -0.695 61.487 62.300 -0.197 0.000 0.928 60 V CB 1.427 32.847 31.823 -0.671 0.000 1.007 60 V HN 0.627 nan 8.190 nan 0.000 0.437 61 V N 3.023 122.968 119.914 0.051 0.000 2.604 61 V HA 0.788 4.908 4.120 0.000 0.000 0.305 61 V C 1.086 177.259 176.094 0.132 0.000 1.043 61 V CA 0.348 62.698 62.300 0.083 0.000 0.888 61 V CB 1.176 33.036 31.823 0.063 0.000 0.995 61 V HN 1.713 nan 8.190 nan 0.000 0.429 62 G N 3.753 112.619 108.800 0.109 0.000 2.283 62 G HA2 -0.297 3.663 3.960 0.000 0.000 0.280 62 G HA3 -0.297 3.663 3.960 0.000 0.000 0.280 62 G C -0.305 174.642 174.900 0.079 0.000 1.029 62 G CA 0.703 45.853 45.100 0.084 0.000 0.840 62 G HN 0.695 nan 8.290 nan 0.000 0.505 63 F N 1.053 120.961 119.950 -0.070 0.000 2.404 63 F HA 0.648 5.175 4.527 0.000 0.000 0.339 63 F C -0.551 175.132 175.800 -0.196 0.000 1.105 63 F CA -1.854 56.075 58.000 -0.119 0.000 1.087 63 F CB 1.743 40.685 39.000 -0.096 0.000 1.143 63 F HN -0.039 nan 8.300 nan 0.000 0.491 64 P HA 0.140 nan 4.420 nan 0.000 0.272 64 P C 0.948 177.877 177.300 -0.619 0.000 1.276 64 P CA 0.474 62.804 63.100 -1.283 0.000 0.871 64 P CB 0.577 31.281 31.700 -1.659 0.000 1.313 65 L N -0.856 120.058 121.223 -0.515 0.000 2.341 65 L HA 0.198 4.538 4.340 0.000 0.000 0.214 65 L C 1.840 178.368 176.870 -0.570 0.000 1.115 65 L CA 1.012 55.493 54.840 -0.598 0.000 0.820 65 L CB -1.029 40.475 42.059 -0.925 0.000 0.944 65 L HN 0.106 nan 8.230 nan 0.000 0.452 66 G N 0.559 109.138 108.800 -0.367 0.000 2.189 66 G HA2 -0.350 3.610 3.960 0.000 0.000 0.267 66 G HA3 -0.350 3.610 3.960 0.000 0.000 0.267 66 G C 0.596 175.393 174.900 -0.171 0.000 0.975 66 G CA 0.687 45.676 45.100 -0.185 0.000 0.644 66 G HN 0.687 nan 8.290 nan 0.000 0.537 67 Y N -0.250 119.890 120.300 -0.266 0.000 2.537 67 Y HA 0.698 5.248 4.550 0.000 0.000 0.303 67 Y C 1.010 176.830 175.900 -0.134 0.000 1.176 67 Y CA -0.827 57.006 58.100 -0.446 0.000 1.273 67 Y CB 0.076 38.209 38.460 -0.544 0.000 1.110 67 Y HN 0.212 nan 8.280 nan 0.000 0.518 68 Q N 1.686 121.610 119.800 0.206 0.000 2.417 68 Q HA 0.087 4.427 4.340 0.000 0.000 0.241 68 Q C 0.095 176.209 176.000 0.190 0.000 1.008 68 Q CA -0.205 55.702 55.803 0.173 0.000 0.901 68 Q CB 0.599 29.410 28.738 0.122 0.000 1.259 68 Q HN 0.303 nan 8.270 nan 0.000 0.489 69 E N 1.245 121.537 120.200 0.153 0.000 2.415 69 E HA -0.116 4.235 4.350 0.000 0.000 0.262 69 E C 0.536 177.217 176.600 0.134 0.000 1.038 69 E CA 0.087 56.583 56.400 0.161 0.000 0.921 69 E CB 0.537 30.299 29.700 0.103 0.000 0.950 69 E HN 0.553 nan 8.360 nan 0.000 0.438 70 K N 2.476 122.947 120.400 0.118 0.000 2.063 70 K HA -0.233 4.087 4.320 0.000 0.000 0.208 70 K C 1.198 177.813 176.600 0.025 0.000 1.048 70 K CA 1.773 58.081 56.287 0.035 0.000 0.928 70 K CB 0.120 32.568 32.500 -0.086 0.000 0.713 70 K HN 0.292 nan 8.250 nan 0.000 0.442 71 E N 0.215 120.431 120.200 0.028 0.000 2.153 71 E HA -0.126 4.224 4.350 0.000 0.000 0.194 71 E C 1.886 178.504 176.600 0.031 0.000 0.988 71 E CA 1.034 57.447 56.400 0.022 0.000 0.811 71 E CB 0.018 29.731 29.700 0.021 0.000 0.746 71 E HN 0.088 nan 8.360 nan 0.000 0.466 72 V N 0.966 120.907 119.914 0.044 0.000 2.379 72 V HA -0.217 3.903 4.120 0.000 0.000 0.245 72 V C 1.952 178.074 176.094 0.046 0.000 1.044 72 V CA 1.589 63.916 62.300 0.045 0.000 1.036 72 V CB -0.307 31.550 31.823 0.055 0.000 0.664 72 V HN 0.195 nan 8.190 nan 0.000 0.453 73 K N 0.402 120.836 120.400 0.056 0.000 2.063 73 K HA -0.161 4.159 4.320 0.000 0.000 0.208 73 K C 2.312 178.937 176.600 0.042 0.000 1.048 73 K CA 1.561 57.882 56.287 0.056 0.000 0.928 73 K CB -0.433 32.108 32.500 0.068 0.000 0.713 73 K HN 0.467 nan 8.250 nan 0.000 0.442 74 A N 1.430 124.269 122.820 0.032 0.000 1.877 74 A HA -0.137 4.183 4.320 0.000 0.000 0.216 74 A C 2.137 179.735 177.584 0.023 0.000 1.186 74 A CA 1.317 53.368 52.037 0.023 0.000 0.620 74 A CB -0.642 18.366 19.000 0.013 0.000 0.822 74 A HN 0.163 nan 8.150 nan 0.000 0.443 75 L N -0.962 120.275 121.223 0.023 0.000 2.156 75 L HA -0.145 4.195 4.340 0.000 0.000 0.208 75 L C 2.600 179.484 176.870 0.022 0.000 1.095 75 L CA 1.507 56.359 54.840 0.020 0.000 0.770 75 L CB -0.388 41.682 42.059 0.019 0.000 0.914 75 L HN 0.595 nan 8.230 nan 0.000 0.439 76 E N 0.489 120.705 120.200 0.027 0.000 2.077 76 E HA -0.244 4.107 4.350 0.000 0.000 0.193 76 E C 2.228 178.844 176.600 0.027 0.000 0.989 76 E CA 1.201 57.617 56.400 0.027 0.000 0.800 76 E CB 0.039 29.760 29.700 0.034 0.000 0.746 76 E HN 0.458 nan 8.360 nan 0.000 0.452 77 A N 1.210 124.048 122.820 0.030 0.000 1.873 77 A HA -0.083 4.237 4.320 0.000 0.000 0.215 77 A C 2.410 180.010 177.584 0.027 0.000 1.186 77 A CA 1.758 53.813 52.037 0.030 0.000 0.616 77 A CB -0.821 18.199 19.000 0.033 0.000 0.823 77 A HN 0.412 nan 8.150 nan 0.000 0.442 78 A N -0.493 122.342 122.820 0.024 0.000 1.883 78 A HA -0.083 4.237 4.320 0.000 0.000 0.217 78 A C 2.148 179.744 177.584 0.020 0.000 1.186 78 A CA 1.829 53.879 52.037 0.021 0.000 0.624 78 A CB -0.665 18.346 19.000 0.018 0.000 0.822 78 A HN 0.685 nan 8.150 nan 0.000 0.444 79 L N -0.344 120.891 121.223 0.019 0.000 2.046 79 L HA -0.045 4.295 4.340 0.000 0.000 0.208 79 L C 2.677 179.560 176.870 0.021 0.000 1.077 79 L CA 2.118 56.968 54.840 0.018 0.000 0.747 79 L CB -0.772 41.296 42.059 0.015 0.000 0.896 79 L HN 0.351 nan 8.230 nan 0.000 0.432 80 A N -1.418 121.416 122.820 0.024 0.000 1.877 80 A HA -0.235 4.085 4.320 0.000 0.000 0.216 80 A C 2.380 179.984 177.584 0.033 0.000 1.186 80 A CA 1.871 53.926 52.037 0.030 0.000 0.620 80 A CB -1.443 17.574 19.000 0.029 0.000 0.822 80 A HN 0.610 nan 8.150 nan 0.000 0.443 81 C N -1.121 118.196 119.300 0.030 0.000 2.440 81 C HA 0.132 4.593 4.460 0.000 0.000 0.278 81 C C 3.310 178.315 174.990 0.024 0.000 1.295 81 C CA 0.598 59.633 59.018 0.030 0.000 1.738 81 C CB -1.281 26.476 27.740 0.029 0.000 1.987 81 C HN 0.701 nan 8.230 nan 0.000 0.492 82 A N 0.454 123.286 122.820 0.021 0.000 1.933 82 A HA -0.177 4.143 4.320 0.000 0.000 0.218 82 A C 2.168 179.761 177.584 0.015 0.000 1.175 82 A CA 1.303 53.349 52.037 0.016 0.000 0.628 82 A CB -0.472 18.536 19.000 0.014 0.000 0.814 82 A HN 0.679 nan 8.150 nan 0.000 0.444 83 R N -1.783 118.730 120.500 0.021 0.000 2.299 83 R HA 0.163 4.503 4.340 0.000 0.000 0.197 83 R C 1.231 177.548 176.300 0.029 0.000 0.971 83 R CA 0.617 56.732 56.100 0.025 0.000 1.030 83 R CB 0.069 30.389 30.300 0.033 0.000 0.932 83 R HN 0.655 nan 8.270 nan 0.000 0.477 84 G N -0.753 108.065 108.800 0.030 0.000 2.672 84 G HA2 -0.148 3.812 3.960 0.000 0.000 0.197 84 G HA3 -0.148 3.812 3.960 0.000 0.000 0.197 84 G C 0.028 174.956 174.900 0.047 0.000 0.995 84 G CA -0.244 44.875 45.100 0.031 0.000 0.754 84 G HN 0.367 nan 8.290 nan 0.000 0.505 85 A N 0.665 123.517 122.820 0.053 0.000 2.477 85 A HA 0.546 4.866 4.320 0.000 0.000 0.246 85 A C 0.982 178.596 177.584 0.050 0.000 1.078 85 A CA 0.866 52.938 52.037 0.059 0.000 0.770 85 A CB 0.326 19.357 19.000 0.051 0.000 1.011 85 A HN 0.155 nan 8.150 nan 0.000 0.494 86 D N 0.730 121.164 120.400 0.057 0.000 2.301 86 D HA 0.065 4.705 4.640 0.000 0.000 0.206 86 D C 0.082 176.417 176.300 0.059 0.000 0.979 86 D CA 1.043 55.075 54.000 0.053 0.000 0.874 86 D CB 0.479 41.311 40.800 0.052 0.000 0.968 86 D HN 0.799 nan 8.370 nan 0.000 0.510 87 E N 0.248 120.480 120.200 0.054 0.000 2.383 87 E HA 0.465 4.815 4.350 0.000 0.000 0.275 87 E C -0.910 175.705 176.600 0.025 0.000 0.918 87 E CA -0.913 55.513 56.400 0.043 0.000 0.764 87 E CB 3.348 33.066 29.700 0.031 0.000 1.252 87 E HN -0.179 nan 8.360 nan 0.000 0.449 88 V N -1.398 118.530 119.914 0.024 0.000 2.638 88 V HA 0.559 4.679 4.120 0.000 0.000 0.306 88 V C -1.294 174.809 176.094 0.016 0.000 1.052 88 V CA -0.961 61.348 62.300 0.015 0.000 0.885 88 V CB 1.891 33.731 31.823 0.029 0.000 0.999 88 V HN 0.528 nan 8.190 nan 0.000 0.424 89 D N 6.117 126.515 120.400 -0.002 0.000 2.427 89 D HA 0.550 5.190 4.640 0.000 0.000 0.226 89 D C 0.081 176.419 176.300 0.063 0.000 1.076 89 D CA 0.012 54.023 54.000 0.019 0.000 0.849 89 D CB 1.589 42.378 40.800 -0.019 0.000 1.052 89 D HN 0.905 nan 8.370 nan 0.000 0.515 90 M N -0.165 119.490 119.600 0.091 0.000 2.423 90 M HA 0.644 5.124 4.480 0.000 0.000 0.335 90 M C -0.895 175.489 176.300 0.141 0.000 1.177 90 M CA -0.886 54.483 55.300 0.114 0.000 1.038 90 M CB 1.516 34.171 32.600 0.091 0.000 1.641 90 M HN -0.155 nan 8.290 nan 0.000 0.455 91 V N 4.009 124.014 119.914 0.153 0.000 2.509 91 V HA 0.386 4.506 4.120 0.000 0.000 0.284 91 V C 0.417 176.581 176.094 0.117 0.000 1.047 91 V CA -0.783 61.596 62.300 0.131 0.000 0.952 91 V CB 1.309 33.178 31.823 0.077 0.000 0.988 91 V HN 0.824 nan 8.190 nan 0.000 0.469 92 L N 3.156 124.456 121.223 0.128 0.000 2.466 92 L HA 0.291 4.631 4.340 0.000 0.000 0.257 92 L C 0.711 177.696 176.870 0.191 0.000 1.189 92 L CA -0.494 54.441 54.840 0.158 0.000 0.813 92 L CB 0.209 42.348 42.059 0.134 0.000 1.118 92 L HN 0.649 nan 8.230 nan 0.000 0.471 93 H N 2.681 121.846 119.070 0.157 0.000 3.015 93 H HA 0.103 4.659 4.556 0.000 0.000 0.268 93 H C 0.612 175.999 175.328 0.100 0.000 1.113 93 H CA 0.081 56.216 56.048 0.144 0.000 1.479 93 H CB 0.697 30.586 29.762 0.212 0.000 1.493 93 H HN 0.485 nan 8.280 nan 0.000 0.486 94 L N 3.696 125.051 121.223 0.221 0.000 2.291 94 L HA -0.003 4.337 4.340 0.000 0.000 0.214 94 L C 2.452 179.488 176.870 0.277 0.000 1.120 94 L CA 0.920 55.920 54.840 0.266 0.000 0.799 94 L CB -0.140 41.980 42.059 0.102 0.000 0.925 94 L HN 0.614 nan 8.230 nan 0.000 0.446 95 G N -0.284 108.736 108.800 0.366 0.000 2.396 95 G HA2 -0.145 3.815 3.960 0.000 0.000 0.214 95 G HA3 -0.145 3.815 3.960 0.000 0.000 0.214 95 G C 1.775 176.749 174.900 0.123 0.000 1.166 95 G CA -0.017 45.242 45.100 0.266 0.000 0.793 95 G HN 0.108 nan 8.290 nan 0.000 0.533 96 R N 0.740 121.221 120.500 -0.033 0.000 2.115 96 R HA 0.114 4.454 4.340 0.000 0.000 0.226 96 R C 2.872 179.128 176.300 -0.072 0.000 1.100 96 R CA 1.119 57.017 56.100 -0.336 0.000 0.980 96 R CB -0.823 28.959 30.300 -0.864 0.000 0.875 96 R HN 0.343 nan 8.270 nan 0.000 0.445 97 A N 1.422 124.275 122.820 0.056 0.000 1.873 97 A HA -0.195 4.125 4.320 0.000 0.000 0.215 97 A C 2.166 179.809 177.584 0.098 0.000 1.186 97 A CA 1.717 53.762 52.037 0.012 0.000 0.616 97 A CB -0.320 18.642 19.000 -0.064 0.000 0.823 97 A HN 0.108 nan 8.150 nan 0.000 0.442 98 K N 0.448 121.011 120.400 0.272 0.000 2.103 98 K HA -0.024 4.296 4.320 0.000 0.000 0.207 98 K C 1.732 178.405 176.600 0.122 0.000 1.048 98 K CA 1.714 58.171 56.287 0.283 0.000 0.930 98 K CB -0.583 32.020 32.500 0.173 0.000 0.716 98 K HN 0.343 nan 8.250 nan 0.000 0.444 99 A N -0.667 122.184 122.820 0.053 0.000 2.206 99 A HA 0.234 4.554 4.320 0.000 0.000 0.211 99 A C 1.386 178.972 177.584 0.004 0.000 1.158 99 A CA 0.929 52.972 52.037 0.009 0.000 0.761 99 A CB -0.692 18.285 19.000 -0.037 0.000 0.801 99 A HN 0.575 nan 8.150 nan 0.000 0.473 100 G N -0.417 108.389 108.800 0.010 0.000 2.147 100 G HA2 -0.237 3.724 3.960 0.000 0.000 0.244 100 G HA3 -0.237 3.724 3.960 0.000 0.000 0.244 100 G C -0.023 174.872 174.900 -0.009 0.000 1.005 100 G CA 0.335 45.435 45.100 -0.001 0.000 0.713 100 G HN 0.499 nan 8.290 nan 0.000 0.515 101 D N 0.701 121.089 120.400 -0.021 0.000 2.619 101 D HA 0.338 4.978 4.640 0.000 0.000 0.224 101 D C 2.047 178.369 176.300 0.036 0.000 1.133 101 D CA -0.394 53.604 54.000 -0.004 0.000 1.017 101 D CB -0.360 40.409 40.800 -0.051 0.000 1.077 101 D HN 0.361 nan 8.370 nan 0.000 0.503 102 L N 1.031 122.267 121.223 0.022 0.000 2.131 102 L HA -0.143 4.197 4.340 0.000 0.000 0.210 102 L C 1.696 178.591 176.870 0.041 0.000 1.092 102 L CA 0.772 55.626 54.840 0.022 0.000 0.759 102 L CB -0.095 41.966 42.059 0.003 0.000 0.903 102 L HN 0.175 nan 8.230 nan 0.000 0.435 103 D N -0.653 119.774 120.400 0.046 0.000 2.144 103 D HA -0.228 4.412 4.640 0.000 0.000 0.200 103 D C 1.930 178.263 176.300 0.055 0.000 0.978 103 D CA 1.278 55.302 54.000 0.039 0.000 0.833 103 D CB -0.167 40.654 40.800 0.034 0.000 0.961 103 D HN 0.344 nan 8.370 nan 0.000 0.470 104 Y N 1.553 121.833 120.300 -0.033 0.000 2.145 104 Y HA -0.170 4.380 4.550 0.000 0.000 0.286 104 Y C 2.281 178.168 175.900 -0.022 0.000 1.145 104 Y CA 1.288 59.364 58.100 -0.039 0.000 1.148 104 Y CB -0.240 38.173 38.460 -0.080 0.000 0.981 104 Y HN -0.111 nan 8.280 nan 0.000 0.507 105 L N 0.083 121.430 121.223 0.208 0.000 2.017 105 L HA -0.241 4.099 4.340 0.000 0.000 0.208 105 L C 2.554 179.441 176.870 0.028 0.000 1.073 105 L CA 2.036 56.955 54.840 0.132 0.000 0.745 105 L CB -0.756 41.358 42.059 0.091 0.000 0.894 105 L HN 0.306 nan 8.230 nan 0.000 0.432 106 E N 0.398 120.604 120.200 0.010 0.000 2.077 106 E HA -0.247 4.103 4.350 0.000 0.000 0.193 106 E C 2.209 178.786 176.600 -0.039 0.000 0.989 106 E CA 1.225 57.619 56.400 -0.009 0.000 0.800 106 E CB 0.024 29.721 29.700 -0.006 0.000 0.746 106 E HN 0.460 nan 8.360 nan 0.000 0.452 107 A N 1.606 124.378 122.820 -0.081 0.000 1.902 107 A HA -0.248 4.072 4.320 0.000 0.000 0.217 107 A C 1.990 179.481 177.584 -0.155 0.000 1.181 107 A CA 1.817 53.778 52.037 -0.127 0.000 0.623 107 A CB -0.660 18.232 19.000 -0.181 0.000 0.818 107 A HN 0.562 nan 8.150 nan 0.000 0.443 108 E N -0.424 119.650 120.200 -0.209 0.000 2.152 108 E HA -0.073 4.277 4.350 0.000 0.000 0.192 108 E C 1.618 178.192 176.600 -0.044 0.000 0.983 108 E CA 1.267 57.575 56.400 -0.154 0.000 0.818 108 E CB -0.439 29.170 29.700 -0.152 0.000 0.758 108 E HN 0.246 nan 8.360 nan 0.000 0.467 109 V N 1.351 121.254 119.914 -0.018 0.000 2.358 109 V HA -0.213 3.907 4.120 0.000 0.000 0.246 109 V C 2.621 178.717 176.094 0.004 0.000 1.047 109 V CA 1.968 64.275 62.300 0.012 0.000 1.035 109 V CB -0.590 31.247 31.823 0.024 0.000 0.658 109 V HN 0.217 nan 8.190 nan 0.000 0.452 110 R N 1.232 121.724 120.500 -0.013 0.000 2.096 110 R HA -0.089 4.251 4.340 0.000 0.000 0.235 110 R C 2.123 178.416 176.300 -0.012 0.000 1.127 110 R CA 1.928 58.021 56.100 -0.011 0.000 0.968 110 R CB -0.986 29.302 30.300 -0.021 0.000 0.861 110 R HN 0.437 nan 8.270 nan 0.000 0.440 111 A N -0.334 122.470 122.820 -0.026 0.000 1.902 111 A HA -0.093 4.227 4.320 0.000 0.000 0.217 111 A C 2.328 179.911 177.584 -0.002 0.000 1.181 111 A CA 1.803 53.828 52.037 -0.021 0.000 0.623 111 A CB -0.707 18.270 19.000 -0.039 0.000 0.818 111 A HN 0.184 nan 8.150 nan 0.000 0.443 112 V N 0.083 120.001 119.914 0.006 0.000 2.358 112 V HA -0.222 3.898 4.120 0.000 0.000 0.246 112 V C 2.642 178.750 176.094 0.024 0.000 1.047 112 V CA 2.274 64.587 62.300 0.021 0.000 1.035 112 V CB -0.851 30.992 31.823 0.033 0.000 0.658 112 V HN 0.687 nan 8.190 nan 0.000 0.452 113 R N 1.213 121.727 120.500 0.023 0.000 2.096 113 R HA -0.204 4.136 4.340 0.000 0.000 0.240 113 R C 2.031 178.344 176.300 0.022 0.000 1.139 113 R CA 2.123 58.239 56.100 0.027 0.000 0.952 113 R CB -0.527 29.787 30.300 0.023 0.000 0.854 113 R HN 0.626 nan 8.270 nan 0.000 0.436 114 E N -0.711 119.498 120.200 0.014 0.000 2.358 114 E HA -0.027 4.323 4.350 0.000 0.000 0.195 114 E C 1.686 178.294 176.600 0.013 0.000 1.010 114 E CA 0.729 57.136 56.400 0.011 0.000 0.856 114 E CB 0.050 29.753 29.700 0.005 0.000 0.795 114 E HN 0.521 nan 8.360 nan 0.000 0.504 115 A N 1.258 124.087 122.820 0.015 0.000 1.970 115 A HA -0.027 4.293 4.320 0.000 0.000 0.216 115 A C 1.605 179.201 177.584 0.020 0.000 1.170 115 A CA 0.759 52.806 52.037 0.016 0.000 0.645 115 A CB 0.200 19.210 19.000 0.017 0.000 0.816 115 A HN 0.154 nan 8.150 nan 0.000 0.447 116 V N -3.675 116.254 119.914 0.025 0.000 2.405 116 V HA 0.332 4.452 4.120 0.000 0.000 0.253 116 V C -2.057 174.057 176.094 0.032 0.000 0.963 116 V CA -1.144 61.174 62.300 0.029 0.000 1.003 116 V CB 0.740 32.583 31.823 0.034 0.000 1.251 116 V HN 0.169 nan 8.190 nan 0.000 0.520 117 P HA -0.138 nan 4.420 nan 0.000 0.221 117 P C 1.117 178.437 177.300 0.034 0.000 1.145 117 P CA 1.375 64.492 63.100 0.029 0.000 0.795 117 P CB 0.382 32.095 31.700 0.022 0.000 0.775 118 Q N -1.041 118.779 119.800 0.034 0.000 2.356 118 Q HA 0.301 4.641 4.340 0.000 0.000 0.205 118 Q C 1.011 177.040 176.000 0.048 0.000 0.901 118 Q CA -0.172 55.654 55.803 0.038 0.000 0.938 118 Q CB 0.234 28.991 28.738 0.031 0.000 1.081 118 Q HN 0.157 nan 8.270 nan 0.000 0.517 119 A N 0.730 123.581 122.820 0.051 0.000 2.257 119 A HA 0.473 4.793 4.320 0.000 0.000 0.289 119 A C -0.184 177.448 177.584 0.080 0.000 1.095 119 A CA -0.496 51.577 52.037 0.061 0.000 0.836 119 A CB 0.824 19.856 19.000 0.053 0.000 1.111 119 A HN 0.059 nan 8.150 nan 0.000 0.497 120 V N 1.082 121.053 119.914 0.095 0.000 2.432 120 V HA 0.309 4.429 4.120 0.000 0.000 0.275 120 V C -0.416 175.747 176.094 0.115 0.000 1.043 120 V CA -0.175 62.206 62.300 0.135 0.000 0.925 120 V CB 0.873 32.792 31.823 0.162 0.000 0.985 120 V HN 0.675 nan 8.190 nan 0.000 0.466 121 L N 7.363 128.668 121.223 0.137 0.000 2.280 121 L HA 0.541 4.881 4.340 0.000 0.000 0.287 121 L C -0.184 176.782 176.870 0.159 0.000 1.023 121 L CA 0.034 54.943 54.840 0.115 0.000 0.819 121 L CB 0.934 43.048 42.059 0.093 0.000 1.212 121 L HN 0.533 nan 8.230 nan 0.000 0.420 122 K N 4.606 125.078 120.400 0.120 0.000 2.182 122 K HA 0.656 4.976 4.320 0.000 0.000 0.262 122 K C -1.326 175.346 176.600 0.121 0.000 0.957 122 K CA -0.929 55.447 56.287 0.149 0.000 0.842 122 K CB 2.530 35.058 32.500 0.046 0.000 1.099 122 K HN 0.370 nan 8.250 nan 0.000 0.438 123 V N 4.523 124.518 119.914 0.135 0.000 2.378 123 V HA 0.326 4.446 4.120 0.000 0.000 0.288 123 V C -0.096 176.070 176.094 0.121 0.000 1.016 123 V CA -0.823 61.546 62.300 0.114 0.000 0.840 123 V CB 1.196 33.076 31.823 0.095 0.000 0.994 123 V HN 0.645 nan 8.190 nan 0.000 0.431 124 I N 5.798 126.446 120.570 0.130 0.000 2.352 124 I HA 0.205 4.375 4.170 0.000 0.000 0.290 124 I C 0.983 177.185 176.117 0.142 0.000 1.036 124 I CA -0.033 61.354 61.300 0.144 0.000 1.336 124 I CB 1.152 39.260 38.000 0.179 0.000 1.407 124 I HN 0.583 nan 8.210 nan 0.000 0.497 125 L N 4.210 125.518 121.223 0.141 0.000 2.477 125 L HA 0.123 4.463 4.340 0.000 0.000 0.220 125 L C 0.701 177.742 176.870 0.285 0.000 1.106 125 L CA 0.131 55.061 54.840 0.150 0.000 0.851 125 L CB -0.309 41.808 42.059 0.097 0.000 0.994 125 L HN 0.648 nan 8.230 nan 0.000 0.462 126 E N 1.273 121.620 120.200 0.245 0.000 2.240 126 E HA -0.229 4.121 4.350 0.000 0.000 0.194 126 E C 1.199 177.984 176.600 0.309 0.000 1.385 126 E CA 0.641 57.191 56.400 0.250 0.000 0.686 126 E CB -1.071 28.822 29.700 0.322 0.000 1.125 126 E HN 0.585 nan 8.360 nan 0.000 0.359 127 T N -2.618 112.075 114.554 0.232 0.000 2.869 127 T HA -0.192 4.158 4.350 0.000 0.000 0.270 127 T C 1.918 176.676 174.700 0.097 0.000 1.082 127 T CA 1.270 63.513 62.100 0.238 0.000 1.123 127 T CB -0.370 68.579 68.868 0.135 0.000 0.856 127 T HN 0.471 nan 8.240 nan 0.000 0.499 128 G N -0.375 108.379 108.800 -0.075 0.000 2.501 128 G HA2 -0.120 3.840 3.960 0.000 0.000 0.220 128 G HA3 -0.120 3.840 3.960 0.000 0.000 0.220 128 G C 0.889 175.562 174.900 -0.378 0.000 1.114 128 G CA 0.411 45.360 45.100 -0.251 0.000 0.757 128 G HN 0.638 nan 8.290 nan 0.000 0.559 129 Y N -1.129 118.965 120.300 -0.343 0.000 2.458 129 Y HA 0.440 4.990 4.550 0.000 0.000 0.256 129 Y C 0.054 175.425 175.900 -0.881 0.000 1.159 129 Y CA -1.067 56.624 58.100 -0.683 0.000 1.261 129 Y CB 0.241 38.084 38.460 -1.028 0.000 1.119 129 Y HN 0.023 nan 8.280 nan 0.000 0.524 130 F N -1.259 118.773 119.950 0.137 0.000 2.593 130 F HA 0.505 5.032 4.527 0.000 0.000 0.320 130 F C 0.496 176.329 175.800 0.054 0.000 1.060 130 F CA -1.873 56.183 58.000 0.092 0.000 0.940 130 F CB 0.995 40.048 39.000 0.089 0.000 1.268 130 F HN -0.323 nan 8.300 nan 0.000 0.475 131 S N 0.469 116.321 115.700 0.253 0.000 2.669 131 S HA 0.418 4.888 4.470 0.000 0.000 0.270 131 S C -2.254 172.422 174.600 0.127 0.000 1.225 131 S CA -1.104 57.181 58.200 0.141 0.000 0.991 131 S CB 1.618 64.882 63.200 0.107 0.000 0.987 131 S HN 0.352 nan 8.310 nan 0.000 0.552 132 P HA -0.070 nan 4.420 nan 0.000 0.215 132 P C 1.016 178.347 177.300 0.051 0.000 1.153 132 P CA 1.237 64.373 63.100 0.061 0.000 0.853 132 P CB -0.006 31.719 31.700 0.042 0.000 0.788 133 E N -0.261 119.968 120.200 0.049 0.000 2.077 133 E HA -0.181 4.169 4.350 0.000 0.000 0.193 133 E C 1.934 178.552 176.600 0.030 0.000 0.989 133 E CA 1.225 57.646 56.400 0.035 0.000 0.800 133 E CB -0.761 28.960 29.700 0.034 0.000 0.746 133 E HN 0.420 nan 8.360 nan 0.000 0.452 134 E N 0.156 120.389 120.200 0.054 0.000 2.047 134 E HA -0.132 4.218 4.350 0.000 0.000 0.191 134 E C 2.161 178.733 176.600 -0.046 0.000 0.987 134 E CA 0.871 57.286 56.400 0.025 0.000 0.799 134 E CB -0.184 29.594 29.700 0.130 0.000 0.752 134 E HN 0.252 nan 8.360 nan 0.000 0.449 135 I N 1.361 121.939 120.570 0.014 0.000 2.208 135 I HA -0.309 3.861 4.170 0.000 0.000 0.245 135 I C 2.593 178.696 176.117 -0.023 0.000 1.097 135 I CA 1.045 62.340 61.300 -0.009 0.000 1.363 135 I CB -0.378 37.661 38.000 0.065 0.000 1.051 135 I HN 0.092 nan 8.210 nan 0.000 0.413 136 A N 0.821 123.639 122.820 -0.004 0.000 1.908 136 A HA -0.219 4.101 4.320 0.000 0.000 0.218 136 A C 2.411 179.984 177.584 -0.020 0.000 1.181 136 A CA 1.620 53.653 52.037 -0.006 0.000 0.627 136 A CB -0.562 18.439 19.000 0.002 0.000 0.818 136 A HN 0.344 nan 8.150 nan 0.000 0.445 137 R N -0.640 119.841 120.500 -0.031 0.000 2.090 137 R HA 0.057 4.397 4.340 0.000 0.000 0.228 137 R C 2.032 178.298 176.300 -0.055 0.000 1.110 137 R CA 1.141 57.219 56.100 -0.036 0.000 0.973 137 R CB -0.423 29.857 30.300 -0.034 0.000 0.869 137 R HN 0.519 nan 8.270 nan 0.000 0.440 138 L N 0.082 121.247 121.223 -0.097 0.000 2.056 138 L HA -0.113 4.227 4.340 0.000 0.000 0.207 138 L C 2.696 179.533 176.870 -0.056 0.000 1.078 138 L CA 1.217 55.986 54.840 -0.118 0.000 0.749 138 L CB -0.695 41.222 42.059 -0.235 0.000 0.901 138 L HN 0.211 nan 8.230 nan 0.000 0.433 139 A N 0.188 122.985 122.820 -0.038 0.000 1.877 139 A HA -0.259 4.061 4.320 0.000 0.000 0.216 139 A C 2.203 179.782 177.584 -0.008 0.000 1.186 139 A CA 1.965 53.995 52.037 -0.010 0.000 0.620 139 A CB -0.491 18.507 19.000 -0.003 0.000 0.822 139 A HN 0.376 nan 8.150 nan 0.000 0.443 140 E N 0.180 120.372 120.200 -0.013 0.000 2.110 140 E HA -0.060 4.290 4.350 0.000 0.000 0.193 140 E C 1.992 178.588 176.600 -0.008 0.000 0.988 140 E CA 1.529 57.923 56.400 -0.010 0.000 0.804 140 E CB -0.445 29.249 29.700 -0.011 0.000 0.745 140 E HN 0.479 nan 8.360 nan 0.000 0.458 141 A N 0.639 123.453 122.820 -0.010 0.000 1.898 141 A HA -0.019 4.301 4.320 0.000 0.000 0.216 141 A C 2.426 180.012 177.584 0.004 0.000 1.181 141 A CA 1.945 53.979 52.037 -0.004 0.000 0.620 141 A CB -0.961 18.035 19.000 -0.006 0.000 0.819 141 A HN 0.373 nan 8.150 nan 0.000 0.442 142 A N -0.028 122.796 122.820 0.007 0.000 1.902 142 A HA -0.075 4.245 4.320 0.000 0.000 0.217 142 A C 2.119 179.714 177.584 0.019 0.000 1.181 142 A CA 1.509 53.558 52.037 0.020 0.000 0.623 142 A CB -0.593 18.425 19.000 0.030 0.000 0.818 142 A HN 0.495 nan 8.150 nan 0.000 0.443 143 I N -0.965 119.612 120.570 0.011 0.000 2.226 143 I HA -0.262 3.908 4.170 0.000 0.000 0.245 143 I C 2.716 178.835 176.117 0.005 0.000 1.100 143 I CA 1.381 62.685 61.300 0.006 0.000 1.374 143 I CB -0.320 37.678 38.000 -0.003 0.000 1.057 143 I HN 0.279 nan 8.210 nan 0.000 0.413 144 R N 0.540 121.042 120.500 0.003 0.000 2.152 144 R HA -0.092 4.248 4.340 0.000 0.000 0.232 144 R C 2.249 178.550 176.300 0.003 0.000 1.117 144 R CA 1.264 57.365 56.100 0.001 0.000 0.981 144 R CB -0.524 29.775 30.300 -0.001 0.000 0.870 144 R HN 0.430 nan 8.270 nan 0.000 0.451 145 G N -1.016 107.788 108.800 0.006 0.000 2.650 145 G HA2 0.104 4.064 3.960 0.000 0.000 0.214 145 G HA3 0.104 4.064 3.960 0.000 0.000 0.214 145 G C 0.839 175.746 174.900 0.013 0.000 1.136 145 G CA 0.563 45.667 45.100 0.006 0.000 0.789 145 G HN 0.480 nan 8.290 nan 0.000 0.536 146 G N -1.520 107.290 108.800 0.017 0.000 2.175 146 G HA2 0.201 4.161 3.960 0.000 0.000 0.182 146 G HA3 0.201 4.161 3.960 0.000 0.000 0.182 146 G C 0.445 175.367 174.900 0.037 0.000 1.003 146 G CA 0.095 45.209 45.100 0.023 0.000 0.666 146 G HN 1.223 nan 8.290 nan 0.000 0.506 147 A N 0.245 123.090 122.820 0.042 0.000 2.531 147 A HA 0.502 4.822 4.320 0.000 0.000 0.236 147 A C 1.148 178.770 177.584 0.064 0.000 1.062 147 A CA 1.053 53.130 52.037 0.067 0.000 0.760 147 A CB 0.302 19.344 19.000 0.070 0.000 0.995 147 A HN 0.210 nan 8.150 nan 0.000 0.501 148 D N 0.373 120.843 120.400 0.116 0.000 2.277 148 D HA 0.176 4.816 4.640 0.000 0.000 0.209 148 D C -0.471 175.843 176.300 0.024 0.000 0.970 148 D CA 1.210 55.269 54.000 0.098 0.000 0.874 148 D CB 0.183 41.112 40.800 0.215 0.000 0.982 148 D HN 0.477 nan 8.370 nan 0.000 0.504 149 F N 0.033 120.001 119.950 0.030 0.000 2.588 149 F HA 0.436 4.963 4.527 0.000 0.000 0.314 149 F C -0.540 175.280 175.800 0.032 0.000 1.069 149 F CA -0.875 57.143 58.000 0.029 0.000 0.931 149 F CB 2.001 41.021 39.000 0.033 0.000 1.260 149 F HN -0.386 nan 8.300 nan 0.000 0.465 150 L N 2.884 124.243 121.223 0.226 0.000 2.319 150 L HA 0.489 4.830 4.340 0.000 0.000 0.281 150 L C -0.609 176.367 176.870 0.177 0.000 1.005 150 L CA -0.682 54.248 54.840 0.150 0.000 0.828 150 L CB 1.826 43.934 42.059 0.081 0.000 1.227 150 L HN 0.508 nan 8.230 nan 0.000 0.415 151 K N 1.026 121.519 120.400 0.154 0.000 2.182 151 K HA 0.313 4.633 4.320 0.000 0.000 0.262 151 K C 1.073 177.743 176.600 0.117 0.000 0.957 151 K CA -0.357 56.010 56.287 0.134 0.000 0.842 151 K CB 1.796 34.367 32.500 0.117 0.000 1.099 151 K HN 0.670 nan 8.250 nan 0.000 0.438 152 T N -0.295 114.320 114.554 0.101 0.000 2.737 152 T HA -0.022 4.328 4.350 0.000 0.000 0.265 152 T C 0.428 175.188 174.700 0.101 0.000 1.038 152 T CA 0.786 62.941 62.100 0.092 0.000 1.144 152 T CB -0.108 68.800 68.868 0.067 0.000 0.866 152 T HN 0.459 nan 8.240 nan 0.000 0.434 153 S N 0.029 115.789 115.700 0.100 0.000 2.607 153 S HA 0.500 4.970 4.470 0.000 0.000 0.273 153 S C 0.845 175.540 174.600 0.158 0.000 1.148 153 S CA -0.319 57.943 58.200 0.104 0.000 0.833 153 S CB 1.735 64.968 63.200 0.054 0.000 1.130 153 S HN 0.497 nan 8.310 nan 0.000 0.470 154 T N -2.076 112.581 114.554 0.172 0.000 3.054 154 T HA 0.383 4.733 4.350 0.000 0.000 0.259 154 T C 1.530 176.473 174.700 0.404 0.000 1.092 154 T CA 0.990 63.275 62.100 0.308 0.000 1.121 154 T CB -0.450 68.428 68.868 0.017 0.000 0.912 154 T HN 1.922 nan 8.240 nan 0.000 0.489 155 G N 0.583 109.494 108.800 0.185 0.000 2.175 155 G HA2 -0.206 3.754 3.960 0.000 0.000 0.244 155 G HA3 -0.206 3.754 3.960 0.000 0.000 0.244 155 G C 0.359 175.154 174.900 -0.176 0.000 0.982 155 G CA 0.164 45.279 45.100 0.024 0.000 0.641 155 G HN 0.544 nan 8.290 nan 0.000 0.527 156 F N 1.276 121.192 119.950 -0.056 0.000 2.746 156 F HA 0.492 5.020 4.527 0.000 0.000 0.320 156 F C 1.808 177.544 175.800 -0.106 0.000 1.097 156 F CA -0.014 57.931 58.000 -0.092 0.000 1.195 156 F CB 0.634 39.536 39.000 -0.164 0.000 1.056 156 F HN 0.363 nan 8.300 nan 0.000 0.562 157 G N 0.450 109.267 108.800 0.029 0.000 2.543 157 G HA2 0.294 4.254 3.960 0.000 0.000 0.267 157 G HA3 0.294 4.254 3.960 0.000 0.000 0.267 157 G C -1.394 173.399 174.900 -0.178 0.000 1.406 157 G CA -0.729 44.323 45.100 -0.079 0.000 1.048 157 G HN -0.087 nan 8.290 nan 0.000 0.548 158 P HA -0.011 nan 4.420 nan 0.000 0.216 158 P C 0.548 177.726 177.300 -0.204 0.000 1.153 158 P CA 1.255 64.159 63.100 -0.327 0.000 0.858 158 P CB 0.078 31.448 31.700 -0.550 0.000 0.789 159 R N -3.398 116.988 120.500 -0.190 0.000 2.762 159 R HA 0.666 5.006 4.340 0.000 0.000 0.271 159 R C -0.135 176.111 176.300 -0.090 0.000 1.038 159 R CA -0.895 55.132 56.100 -0.121 0.000 0.906 159 R CB 0.257 30.493 30.300 -0.106 0.000 1.259 159 R HN -0.075 nan 8.270 nan 0.000 0.457 160 G N -0.088 108.674 108.800 -0.064 0.000 2.606 160 G HA2 0.568 4.528 3.960 0.000 0.000 0.262 160 G HA3 0.568 4.528 3.960 0.000 0.000 0.262 160 G C -0.590 174.297 174.900 -0.022 0.000 1.394 160 G CA -0.593 44.483 45.100 -0.040 0.000 1.044 160 G HN 0.727 nan 8.290 nan 0.000 0.553 161 A N -0.476 122.339 122.820 -0.008 0.000 2.445 161 A HA 0.533 4.853 4.320 0.000 0.000 0.242 161 A C 0.754 178.335 177.584 -0.005 0.000 1.075 161 A CA 0.601 52.640 52.037 0.003 0.000 0.777 161 A CB -0.043 18.963 19.000 0.011 0.000 1.013 161 A HN 1.671 nan 8.150 nan 0.000 0.493 162 S N 1.468 117.169 115.700 0.002 0.000 2.566 162 S HA 0.566 5.036 4.470 0.000 0.000 0.298 162 S C 0.642 175.244 174.600 0.003 0.000 1.083 162 S CA -0.789 57.409 58.200 -0.002 0.000 0.978 162 S CB 1.080 64.279 63.200 -0.002 0.000 1.073 162 S HN 0.539 nan 8.310 nan 0.000 0.491 163 L N 0.647 121.869 121.223 -0.001 0.000 2.131 163 L HA -0.066 4.274 4.340 0.000 0.000 0.210 163 L C 2.336 179.208 176.870 0.004 0.000 1.092 163 L CA 1.263 56.103 54.840 -0.000 0.000 0.759 163 L CB -0.628 41.428 42.059 -0.004 0.000 0.903 163 L HN 0.671 nan 8.230 nan 0.000 0.435 164 E N 0.159 120.363 120.200 0.005 0.000 2.077 164 E HA -0.192 4.158 4.350 0.000 0.000 0.193 164 E C 1.820 178.429 176.600 0.016 0.000 0.989 164 E CA 1.072 57.478 56.400 0.009 0.000 0.800 164 E CB -0.259 29.447 29.700 0.010 0.000 0.746 164 E HN 0.364 nan 8.360 nan 0.000 0.452 165 D N -0.205 120.207 120.400 0.020 0.000 2.092 165 D HA -0.131 4.509 4.640 0.000 0.000 0.193 165 D C 2.032 178.349 176.300 0.029 0.000 0.994 165 D CA 1.117 55.136 54.000 0.031 0.000 0.828 165 D CB -0.350 40.472 40.800 0.036 0.000 0.963 165 D HN 0.037 nan 8.370 nan 0.000 0.450 166 V N 1.633 121.561 119.914 0.023 0.000 2.255 166 V HA -0.265 3.855 4.120 0.000 0.000 0.247 166 V C 2.591 178.693 176.094 0.013 0.000 1.051 166 V CA 1.995 64.308 62.300 0.020 0.000 1.018 166 V CB -0.966 30.866 31.823 0.014 0.000 0.641 166 V HN 0.193 nan 8.190 nan 0.000 0.445 167 A N -0.123 122.702 122.820 0.008 0.000 1.908 167 A HA -0.225 4.095 4.320 0.000 0.000 0.218 167 A C 2.190 179.778 177.584 0.006 0.000 1.181 167 A CA 2.268 54.308 52.037 0.004 0.000 0.627 167 A CB -0.645 18.356 19.000 0.003 0.000 0.818 167 A HN 0.470 nan 8.150 nan 0.000 0.445 168 L N -0.177 121.054 121.223 0.012 0.000 2.017 168 L HA -0.123 4.217 4.340 0.000 0.000 0.208 168 L C 2.301 179.179 176.870 0.012 0.000 1.073 168 L CA 1.811 56.659 54.840 0.014 0.000 0.745 168 L CB -0.526 41.545 42.059 0.021 0.000 0.894 168 L HN 0.409 nan 8.230 nan 0.000 0.432 169 L N -1.658 119.575 121.223 0.017 0.000 2.083 169 L HA -0.200 4.140 4.340 0.000 0.000 0.209 169 L C 2.433 179.304 176.870 0.002 0.000 1.083 169 L CA 0.997 55.846 54.840 0.015 0.000 0.752 169 L CB -0.659 41.416 42.059 0.028 0.000 0.899 169 L HN 0.151 nan 8.230 nan 0.000 0.433 170 V N -0.239 119.675 119.914 -0.001 0.000 2.307 170 V HA -0.280 3.840 4.120 0.000 0.000 0.245 170 V C 2.686 178.772 176.094 -0.012 0.000 1.045 170 V CA 1.760 64.053 62.300 -0.012 0.000 1.024 170 V CB -0.633 31.183 31.823 -0.012 0.000 0.651 170 V HN 0.446 nan 8.190 nan 0.000 0.449 171 R N -0.104 120.392 120.500 -0.006 0.000 2.083 171 R HA -0.164 4.176 4.340 0.000 0.000 0.237 171 R C 2.183 178.479 176.300 -0.006 0.000 1.137 171 R CA 2.015 58.111 56.100 -0.005 0.000 0.951 171 R CB -0.322 29.978 30.300 -0.001 0.000 0.851 171 R HN 0.417 nan 8.270 nan 0.000 0.434 172 V N 0.802 120.714 119.914 -0.004 0.000 2.379 172 V HA -0.156 3.964 4.120 0.000 0.000 0.245 172 V C 2.482 178.570 176.094 -0.010 0.000 1.044 172 V CA 1.711 64.008 62.300 -0.005 0.000 1.036 172 V CB -0.626 31.196 31.823 -0.001 0.000 0.664 172 V HN 0.517 nan 8.190 nan 0.000 0.453 173 A N -1.310 121.501 122.820 -0.014 0.000 1.933 173 A HA -0.220 4.100 4.320 0.000 0.000 0.218 173 A C 1.428 178.996 177.584 -0.026 0.000 1.175 173 A CA 1.240 53.263 52.037 -0.024 0.000 0.628 173 A CB -0.336 18.642 19.000 -0.036 0.000 0.814 173 A HN 0.571 nan 8.150 nan 0.000 0.444 174 Q N -2.711 117.076 119.800 -0.023 0.000 2.457 174 Q HA -0.256 4.084 4.340 0.000 0.000 0.283 174 Q C 0.923 176.906 176.000 -0.028 0.000 1.234 174 Q CA 1.442 57.232 55.803 -0.021 0.000 0.877 174 Q CB -2.399 26.330 28.738 -0.016 0.000 1.250 174 Q HN 1.820 nan 8.270 nan 0.000 0.481 175 G N -0.598 108.179 108.800 -0.039 0.000 2.184 175 G HA2 -0.409 3.551 3.960 0.000 0.000 0.264 175 G HA3 -0.409 3.551 3.960 0.000 0.000 0.264 175 G C 0.880 175.747 174.900 -0.056 0.000 0.975 175 G CA 0.701 45.772 45.100 -0.049 0.000 0.642 175 G HN 0.472 nan 8.290 nan 0.000 0.536 176 R N 0.265 120.736 120.500 -0.049 0.000 2.236 176 R HA 0.494 4.834 4.340 0.000 0.000 0.208 176 R C 1.126 177.386 176.300 -0.067 0.000 1.036 176 R CA 1.179 57.252 56.100 -0.046 0.000 1.001 176 R CB 0.123 30.405 30.300 -0.030 0.000 0.896 176 R HN 0.916 nan 8.270 nan 0.000 0.464 177 A N 0.145 122.907 122.820 -0.097 0.000 2.612 177 A HA 0.365 4.685 4.320 0.000 0.000 0.293 177 A C -1.347 176.094 177.584 -0.240 0.000 1.075 177 A CA -0.835 51.109 52.037 -0.156 0.000 0.680 177 A CB 1.343 20.289 19.000 -0.090 0.000 1.279 177 A HN 0.036 nan 8.150 nan 0.000 0.411 178 Q N -0.243 119.263 119.800 -0.490 0.000 2.199 178 Q HA 0.652 4.992 4.340 0.000 0.000 0.232 178 Q C -0.835 174.970 176.000 -0.326 0.000 0.969 178 Q CA -0.780 54.670 55.803 -0.588 0.000 0.925 178 Q CB 1.846 29.841 28.738 -1.238 0.000 1.198 178 Q HN 0.511 nan 8.270 nan 0.000 0.494 179 V N 1.267 121.131 119.914 -0.082 0.000 2.495 179 V HA 0.360 4.480 4.120 0.000 0.000 0.298 179 V C -0.630 175.627 176.094 0.271 0.000 1.031 179 V CA -0.718 61.650 62.300 0.114 0.000 0.871 179 V CB 1.667 33.520 31.823 0.050 0.000 0.988 179 V HN 0.581 nan 8.190 nan 0.000 0.432 180 K N 3.569 124.149 120.400 0.300 0.000 2.394 180 K HA 0.771 5.092 4.320 0.000 0.000 0.260 180 K C -0.399 176.266 176.600 0.109 0.000 0.967 180 K CA -0.436 55.973 56.287 0.202 0.000 0.855 180 K CB 1.517 34.087 32.500 0.117 0.000 1.101 180 K HN 0.838 nan 8.250 nan 0.000 0.433 181 A N 3.104 125.967 122.820 0.072 0.000 2.328 181 A HA 0.730 5.050 4.320 0.000 0.000 0.284 181 A C -0.785 176.818 177.584 0.031 0.000 1.160 181 A CA -0.359 51.705 52.037 0.046 0.000 0.818 181 A CB 0.840 19.857 19.000 0.027 0.000 1.087 181 A HN 0.821 nan 8.150 nan 0.000 0.504 182 A N 1.483 124.323 122.820 0.033 0.000 2.572 182 A HA 0.913 5.233 4.320 0.000 0.000 0.295 182 A C 0.144 177.739 177.584 0.020 0.000 1.072 182 A CA -0.067 51.985 52.037 0.025 0.000 0.691 182 A CB 1.076 20.103 19.000 0.045 0.000 1.291 182 A HN 2.806 nan 8.150 nan 0.000 0.404 183 G N -0.473 108.328 108.800 0.002 0.000 3.402 183 G HA2 0.488 4.448 3.960 0.000 0.000 0.686 183 G HA3 0.488 4.448 3.960 0.000 0.000 0.686 183 G C 1.310 176.187 174.900 -0.038 0.000 0.983 183 G CA 0.892 45.980 45.100 -0.020 0.000 0.821 183 G HN 2.897 nan 8.290 nan 0.000 0.500 184 G N 0.551 109.316 108.800 -0.058 0.000 2.184 184 G HA2 -0.210 3.750 3.960 0.000 0.000 0.264 184 G HA3 -0.210 3.750 3.960 0.000 0.000 0.264 184 G C 0.611 175.483 174.900 -0.046 0.000 0.975 184 G CA 0.569 45.635 45.100 -0.056 0.000 0.642 184 G HN 1.728 nan 8.290 nan 0.000 0.536 185 I N 1.315 121.860 120.570 -0.041 0.000 2.329 185 I HA 0.242 4.412 4.170 0.000 0.000 0.295 185 I C 1.558 177.649 176.117 -0.042 0.000 1.109 185 I CA -0.461 60.817 61.300 -0.036 0.000 1.297 185 I CB 0.584 38.565 38.000 -0.031 0.000 1.433 185 I HN -0.000 nan 8.210 nan 0.000 0.509 186 R N 3.563 124.040 120.500 -0.039 0.000 2.307 186 R HA 0.148 4.488 4.340 0.000 0.000 0.200 186 R C -0.264 176.016 176.300 -0.033 0.000 0.893 186 R CA 0.221 56.298 56.100 -0.039 0.000 1.042 186 R CB -0.019 30.259 30.300 -0.038 0.000 1.059 186 R HN 0.709 nan 8.270 nan 0.000 0.530 187 D N -1.807 118.576 120.400 -0.028 0.000 2.523 187 D HA 0.187 4.827 4.640 0.000 0.000 0.236 187 D C 0.636 176.925 176.300 -0.018 0.000 1.094 187 D CA -0.852 53.134 54.000 -0.023 0.000 0.942 187 D CB 1.385 42.173 40.800 -0.019 0.000 1.447 187 D HN -0.296 nan 8.370 nan 0.000 0.479 188 R N -0.127 120.365 120.500 -0.013 0.000 2.091 188 R HA -0.204 4.136 4.340 0.000 0.000 0.238 188 R C 0.996 177.292 176.300 -0.007 0.000 1.136 188 R CA 1.713 57.810 56.100 -0.006 0.000 0.959 188 R CB -0.063 30.237 30.300 -0.000 0.000 0.856 188 R HN 0.514 nan 8.270 nan 0.000 0.437 189 E N -0.315 119.879 120.200 -0.009 0.000 2.058 189 E HA -0.134 4.216 4.350 0.000 0.000 0.194 189 E C 1.982 178.574 176.600 -0.013 0.000 0.997 189 E CA 2.109 58.504 56.400 -0.010 0.000 0.801 189 E CB -0.428 29.266 29.700 -0.010 0.000 0.746 189 E HN 0.341 nan 8.360 nan 0.000 0.450 190 T N 0.524 115.069 114.554 -0.015 0.000 2.746 190 T HA -0.141 4.209 4.350 0.000 0.000 0.267 190 T C 1.936 176.625 174.700 -0.017 0.000 1.039 190 T CA 1.357 63.447 62.100 -0.017 0.000 1.142 190 T CB -0.441 68.416 68.868 -0.019 0.000 0.866 190 T HN 0.295 nan 8.240 nan 0.000 0.444 191 A N 1.495 124.305 122.820 -0.017 0.000 1.883 191 A HA -0.057 4.263 4.320 0.000 0.000 0.217 191 A C 2.310 179.880 177.584 -0.024 0.000 1.186 191 A CA 1.374 53.401 52.037 -0.016 0.000 0.624 191 A CB -0.944 18.051 19.000 -0.008 0.000 0.822 191 A HN 0.491 nan 8.150 nan 0.000 0.444 192 L N -1.387 119.823 121.223 -0.021 0.000 2.083 192 L HA -0.179 4.161 4.340 0.000 0.000 0.209 192 L C 2.873 179.725 176.870 -0.032 0.000 1.083 192 L CA 1.378 56.201 54.840 -0.029 0.000 0.752 192 L CB -0.512 41.536 42.059 -0.018 0.000 0.899 192 L HN 0.369 nan 8.230 nan 0.000 0.433 193 R N -0.644 119.842 120.500 -0.023 0.000 2.081 193 R HA -0.114 4.226 4.340 0.000 0.000 0.235 193 R C 2.357 178.643 176.300 -0.023 0.000 1.131 193 R CA 1.157 57.245 56.100 -0.021 0.000 0.960 193 R CB -0.188 30.103 30.300 -0.016 0.000 0.856 193 R HN 0.277 nan 8.270 nan 0.000 0.436 194 M N 0.504 120.090 119.600 -0.023 0.000 2.117 194 M HA -0.146 4.335 4.480 0.000 0.000 0.262 194 M C 2.316 178.597 176.300 -0.032 0.000 1.065 194 M CA 1.582 56.870 55.300 -0.020 0.000 1.114 194 M CB -0.735 31.856 32.600 -0.014 0.000 1.361 194 M HN 0.174 nan 8.290 nan 0.000 0.408 195 L N -0.368 120.821 121.223 -0.057 0.000 2.093 195 L HA -0.197 4.143 4.340 0.000 0.000 0.208 195 L C 2.572 179.398 176.870 -0.074 0.000 1.085 195 L CA 1.106 55.888 54.840 -0.097 0.000 0.755 195 L CB -0.702 41.253 42.059 -0.174 0.000 0.904 195 L HN 0.331 nan 8.230 nan 0.000 0.435 196 K N 0.747 121.115 120.400 -0.054 0.000 2.147 196 K HA -0.152 4.168 4.320 0.000 0.000 0.205 196 K C 2.008 178.591 176.600 -0.028 0.000 1.049 196 K CA 1.228 57.492 56.287 -0.038 0.000 0.936 196 K CB -0.032 32.451 32.500 -0.028 0.000 0.722 196 K HN 0.266 nan 8.250 nan 0.000 0.446 197 A N -0.147 122.658 122.820 -0.024 0.000 2.168 197 A HA 0.104 4.424 4.320 0.000 0.000 0.215 197 A C 1.460 179.035 177.584 -0.015 0.000 1.152 197 A CA 1.281 53.309 52.037 -0.015 0.000 0.716 197 A CB -0.276 18.719 19.000 -0.010 0.000 0.794 197 A HN 0.597 nan 8.150 nan 0.000 0.465 198 G N -2.853 105.934 108.800 -0.022 0.000 2.318 198 G HA2 0.232 4.192 3.960 0.000 0.000 0.172 198 G HA3 0.232 4.192 3.960 0.000 0.000 0.172 198 G C 0.343 175.234 174.900 -0.015 0.000 1.002 198 G CA -0.001 45.086 45.100 -0.020 0.000 0.697 198 G HN 1.381 nan 8.290 nan 0.000 0.483 199 A N 0.865 123.680 122.820 -0.008 0.000 2.440 199 A HA 0.678 4.998 4.320 0.000 0.000 0.251 199 A C 1.460 179.053 177.584 0.016 0.000 1.089 199 A CA 1.197 53.247 52.037 0.021 0.000 0.779 199 A CB 0.568 19.584 19.000 0.027 0.000 1.022 199 A HN 1.543 nan 8.150 nan 0.000 0.492 200 S N 0.897 116.652 115.700 0.091 0.000 2.523 200 S HA 0.364 4.834 4.470 0.000 0.000 0.217 200 S C 0.505 175.246 174.600 0.236 0.000 0.996 200 S CA -0.123 58.159 58.200 0.137 0.000 0.921 200 S CB 0.050 63.326 63.200 0.125 0.000 0.829 200 S HN 0.755 nan 8.310 nan 0.000 0.495 201 R N 0.331 120.955 120.500 0.207 0.000 2.698 201 R HA 0.693 5.033 4.340 0.000 0.000 0.275 201 R C -2.160 174.180 176.300 0.066 0.000 1.001 201 R CA -0.585 55.585 56.100 0.116 0.000 0.896 201 R CB 1.286 31.584 30.300 -0.003 0.000 1.218 201 R HN 0.293 nan 8.270 nan 0.000 0.462 202 L N 2.456 123.702 121.223 0.038 0.000 2.356 202 L HA 0.652 4.992 4.340 0.000 0.000 0.277 202 L C 0.251 177.111 176.870 -0.017 0.000 0.996 202 L CA -1.139 53.709 54.840 0.013 0.000 0.822 202 L CB 2.350 44.417 42.059 0.014 0.000 1.256 202 L HN 0.815 nan 8.230 nan 0.000 0.413 203 G N 0.612 109.399 108.800 -0.021 0.000 2.329 203 G HA2 0.530 4.490 3.960 0.000 0.000 0.309 203 G HA3 0.530 4.490 3.960 0.000 0.000 0.309 203 G C -0.606 174.266 174.900 -0.046 0.000 1.110 203 G CA -0.151 44.926 45.100 -0.038 0.000 0.923 203 G HN 0.461 nan 8.290 nan 0.000 0.430 204 T N 0.200 114.706 114.554 -0.079 0.000 3.012 204 T HA 0.386 4.736 4.350 0.000 0.000 0.330 204 T C 0.897 175.527 174.700 -0.117 0.000 1.321 204 T CA -0.430 61.619 62.100 -0.085 0.000 1.067 204 T CB 1.457 70.277 68.868 -0.079 0.000 1.235 204 T HN 0.199 nan 8.240 nan 0.000 0.479 205 S N 1.785 117.418 115.700 -0.113 0.000 2.558 205 S HA 0.099 4.569 4.470 0.000 0.000 0.217 205 S C 1.280 175.836 174.600 -0.074 0.000 0.975 205 S CA 0.028 58.141 58.200 -0.144 0.000 0.912 205 S CB 0.200 63.326 63.200 -0.123 0.000 0.776 205 S HN 0.645 nan 8.310 nan 0.000 0.526 206 S N 1.397 117.063 115.700 -0.056 0.000 2.573 206 S HA 0.232 4.702 4.470 0.000 0.000 0.244 206 S C 1.808 176.369 174.600 -0.065 0.000 0.984 206 S CA -0.156 58.022 58.200 -0.038 0.000 1.001 206 S CB 0.244 63.415 63.200 -0.048 0.000 0.788 206 S HN 0.578 nan 8.310 nan 0.000 0.456 207 G N 1.836 110.577 108.800 -0.097 0.000 2.505 207 G HA2 -0.222 3.738 3.960 0.000 0.000 0.220 207 G HA3 -0.222 3.738 3.960 0.000 0.000 0.220 207 G C 1.344 176.132 174.900 -0.187 0.000 1.145 207 G CA 1.236 46.080 45.100 -0.427 0.000 0.761 207 G HN 0.468 nan 8.290 nan 0.000 0.571 208 V N 1.512 121.353 119.914 -0.122 0.000 2.343 208 V HA -0.150 3.970 4.120 0.000 0.000 0.247 208 V C 3.326 179.301 176.094 -0.199 0.000 1.051 208 V CA 2.097 64.259 62.300 -0.229 0.000 1.036 208 V CB -0.972 30.758 31.823 -0.155 0.000 0.654 208 V HN 0.502 nan 8.190 nan 0.000 0.451 209 A N -0.359 122.401 122.820 -0.099 0.000 1.933 209 A HA -0.147 4.173 4.320 0.000 0.000 0.218 209 A C 2.096 179.644 177.584 -0.060 0.000 1.175 209 A CA 1.660 53.655 52.037 -0.070 0.000 0.628 209 A CB -0.519 18.454 19.000 -0.044 0.000 0.814 209 A HN 0.436 nan 8.150 nan 0.000 0.444 210 L N -0.437 120.754 121.223 -0.054 0.000 2.131 210 L HA -0.138 4.202 4.340 0.000 0.000 0.210 210 L C 2.418 179.285 176.870 -0.005 0.000 1.092 210 L CA 1.995 56.821 54.840 -0.024 0.000 0.759 210 L CB -0.289 41.760 42.059 -0.016 0.000 0.903 210 L HN 0.459 nan 8.230 nan 0.000 0.435 211 V N -5.406 114.493 119.914 -0.025 0.000 3.570 211 V HA 0.588 4.708 4.120 0.000 0.000 0.257 211 V C 0.849 176.907 176.094 -0.061 0.000 1.272 211 V CA 0.283 62.572 62.300 -0.018 0.000 1.079 211 V CB -0.293 31.543 31.823 0.022 0.000 0.829 211 V HN 0.134 nan 8.190 nan 0.000 0.454 212 A N 0.000 122.737 122.820 -0.139 0.000 2.254 212 A HA 0.000 4.320 4.320 0.000 0.000 0.244 212 A CA 0.000 51.988 52.037 -0.082 0.000 0.836 212 A CB 0.000 18.913 19.000 -0.145 0.000 0.831 212 A HN 0.000 nan 8.150 nan 0.000 0.486