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 2eif_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVIIMPGTKQ VNVGSLKVGQ YVMIDGVPCE IVDISVSKPG KHGGAKARVV DATA SEQUENCE GIGIFEKVKK EFVAPTSSKV EVPIIDRRKG QVLAIMGDMV QIMDLQTYET DATA SEQUENCE LELPIPEGIE GLEPGGEVEY IEAVGQYKIT RVI 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.294 176.300 -0.011 0.000 1.140 0 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 0 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 1 V N -1.847 118.062 119.914 -0.009 0.000 3.576 1 V HA 0.450 4.585 4.120 0.024 0.000 0.511 1 V C 0.751 176.839 176.094 -0.010 0.000 0.682 1 V CA 0.577 62.872 62.300 -0.009 0.000 2.064 1 V CB -2.238 29.579 31.823 -0.009 0.000 2.487 1 V HN 3.032 nan 8.190 nan 0.000 0.511 2 I N 2.723 123.287 120.570 -0.009 0.000 2.779 2 I HA 0.927 5.112 4.170 0.024 0.000 0.285 2 I C 1.516 177.627 176.117 -0.010 0.000 1.134 2 I CA 0.138 61.432 61.300 -0.009 0.000 1.398 2 I CB 0.651 38.646 38.000 -0.008 0.000 1.404 2 I HN 2.655 nan 8.210 nan 0.000 0.587 3 I N 4.852 125.415 120.570 -0.011 0.000 2.483 3 I HA 0.640 4.824 4.170 0.024 0.000 0.291 3 I C 1.174 177.285 176.117 -0.010 0.000 1.112 3 I CA -0.051 61.241 61.300 -0.012 0.000 1.350 3 I CB -0.750 37.243 38.000 -0.013 0.000 1.419 3 I HN 2.225 nan 8.210 nan 0.000 0.523 4 M N 7.430 127.024 119.600 -0.010 0.000 2.199 4 M HA 0.330 4.825 4.480 0.024 0.000 0.346 4 M C -0.981 175.313 176.300 -0.010 0.000 1.120 4 M CA -0.273 55.021 55.300 -0.010 0.000 0.932 4 M CB -1.433 31.161 32.600 -0.009 0.000 1.724 4 M HN 0.870 nan 8.290 nan 0.000 0.465 5 P HA 0.438 nan 4.420 nan 0.000 0.271 5 P C 0.870 178.160 177.300 -0.017 0.000 1.233 5 P CA 1.106 64.198 63.100 -0.013 0.000 0.789 5 P CB 0.573 32.265 31.700 -0.014 0.000 0.951 6 G N -0.566 108.224 108.800 -0.018 0.000 2.159 6 G HA2 -0.175 3.799 3.960 0.024 0.000 0.256 6 G HA3 -0.175 3.799 3.960 0.024 0.000 0.256 6 G C 0.232 175.124 174.900 -0.013 0.000 0.977 6 G CA 0.483 45.569 45.100 -0.022 0.000 0.652 6 G HN 0.982 nan 8.290 nan 0.000 0.531 7 T N -2.318 112.232 114.554 -0.006 0.000 2.916 7 T HA 0.789 5.154 4.350 0.024 0.000 0.292 7 T C -0.493 174.208 174.700 0.003 0.000 1.064 7 T CA -0.049 62.052 62.100 0.003 0.000 1.011 7 T CB 2.650 71.522 68.868 0.005 0.000 1.152 7 T HN 1.021 nan 8.240 nan 0.000 0.510 8 K N 0.341 120.746 120.400 0.009 0.000 2.443 8 K HA 0.566 4.900 4.320 0.024 0.000 0.251 8 K C -1.050 175.556 176.600 0.010 0.000 0.972 8 K CA -1.029 55.263 56.287 0.008 0.000 0.833 8 K CB 2.311 34.818 32.500 0.011 0.000 1.317 8 K HN 0.713 nan 8.250 nan 0.000 0.441 9 Q N 1.997 121.801 119.800 0.006 0.000 2.271 9 Q HA 0.441 4.796 4.340 0.024 0.000 0.258 9 Q C -0.869 175.137 176.000 0.009 0.000 0.936 9 Q CA -0.820 54.985 55.803 0.003 0.000 0.909 9 Q CB 1.617 30.353 28.738 -0.004 0.000 1.253 9 Q HN 0.620 nan 8.270 nan 0.000 0.440 10 V N 0.831 120.754 119.914 0.014 0.000 3.160 10 V HA 0.595 4.730 4.120 0.024 0.000 0.310 10 V C -0.890 175.218 176.094 0.023 0.000 1.181 10 V CA -1.307 61.006 62.300 0.021 0.000 1.047 10 V CB 2.106 33.947 31.823 0.031 0.000 1.068 10 V HN 0.759 nan 8.190 nan 0.000 0.441 11 N N 0.706 119.421 118.700 0.026 0.000 2.529 11 N HA 0.350 5.104 4.740 0.024 0.000 0.278 11 N C 1.157 176.698 175.510 0.052 0.000 1.146 11 N CA -0.160 52.909 53.050 0.031 0.000 0.980 11 N CB 1.843 40.345 38.487 0.026 0.000 1.124 11 N HN 0.627 nan 8.380 nan 0.000 0.458 12 V N 1.993 121.951 119.914 0.073 0.000 2.380 12 V HA -0.223 3.911 4.120 0.024 0.000 0.251 12 V C 2.158 178.302 176.094 0.084 0.000 1.063 12 V CA 2.368 64.742 62.300 0.124 0.000 1.055 12 V CB -0.879 31.050 31.823 0.176 0.000 0.657 12 V HN 0.888 nan 8.190 nan 0.000 0.455 13 G N -0.483 108.350 108.800 0.056 0.000 2.559 13 G HA2 -0.170 3.805 3.960 0.024 0.000 0.216 13 G HA3 -0.170 3.805 3.960 0.024 0.000 0.216 13 G C 1.622 176.536 174.900 0.023 0.000 1.126 13 G CA 1.058 46.178 45.100 0.034 0.000 0.778 13 G HN 0.680 nan 8.290 nan 0.000 0.543 14 S N -0.485 115.232 115.700 0.028 0.000 2.524 14 S HA 0.313 4.797 4.470 0.024 0.000 0.216 14 S C 0.932 175.542 174.600 0.017 0.000 0.987 14 S CA -0.550 57.662 58.200 0.019 0.000 0.909 14 S CB -0.072 63.141 63.200 0.021 0.000 0.781 14 S HN 0.159 nan 8.310 nan 0.000 0.521 15 L N 1.870 123.109 121.223 0.026 0.000 2.483 15 L HA 0.289 4.643 4.340 0.024 0.000 0.276 15 L C 0.158 177.019 176.870 -0.014 0.000 1.213 15 L CA 0.191 55.041 54.840 0.016 0.000 0.843 15 L CB 0.328 42.410 42.059 0.038 0.000 1.107 15 L HN 0.156 nan 8.230 nan 0.000 0.487 16 K N 1.533 121.913 120.400 -0.034 0.000 2.316 16 K HA 0.445 4.779 4.320 0.024 0.000 0.251 16 K C -1.023 175.525 176.600 -0.087 0.000 0.934 16 K CA -0.910 55.346 56.287 -0.053 0.000 0.802 16 K CB 2.451 34.922 32.500 -0.048 0.000 1.171 16 K HN 0.180 nan 8.250 nan 0.000 0.426 17 V N 2.134 121.997 119.914 -0.085 0.000 2.694 17 V HA 0.045 4.179 4.120 0.024 0.000 0.306 17 V C 1.445 177.458 176.094 -0.136 0.000 1.054 17 V CA 1.905 64.142 62.300 -0.105 0.000 1.161 17 V CB 0.473 32.246 31.823 -0.083 0.000 0.916 17 V HN 1.151 nan 8.190 nan 0.000 0.490 18 G N 2.677 111.366 108.800 -0.184 0.000 2.217 18 G HA2 -0.245 3.729 3.960 0.024 0.000 0.246 18 G HA3 -0.245 3.729 3.960 0.024 0.000 0.246 18 G C 0.388 175.025 174.900 -0.438 0.000 0.990 18 G CA 0.512 45.467 45.100 -0.242 0.000 0.627 18 G HN 0.741 nan 8.290 nan 0.000 0.522 19 Q N -0.588 118.968 119.800 -0.407 0.000 2.162 19 Q HA 0.655 5.009 4.340 0.024 0.000 0.197 19 Q C -0.460 175.117 176.000 -0.706 0.000 1.013 19 Q CA -0.678 54.824 55.803 -0.501 0.000 1.040 19 Q CB 0.701 29.333 28.738 -0.177 0.000 1.114 19 Q HN 0.365 nan 8.270 nan 0.000 0.547 20 Y N -1.111 119.186 120.300 -0.005 0.000 2.549 20 Y HA 0.695 5.255 4.550 0.015 0.000 0.339 20 Y C -0.318 175.602 175.900 0.032 0.000 1.053 20 Y CA -0.765 57.337 58.100 0.002 0.000 1.105 20 Y CB 2.001 40.455 38.460 -0.010 0.000 1.258 20 Y HN 0.342 nan 8.280 nan 0.000 0.478 21 V N 2.835 122.872 119.914 0.204 0.000 3.167 21 V HA 0.400 4.535 4.120 0.024 0.000 0.293 21 V C -1.552 174.643 176.094 0.168 0.000 1.379 21 V CA -1.061 61.344 62.300 0.176 0.000 1.019 21 V CB 2.235 34.185 31.823 0.211 0.000 1.115 21 V HN 0.661 nan 8.190 nan 0.000 0.442 22 M N 5.775 125.451 119.600 0.126 0.000 2.180 22 M HA 0.563 5.057 4.480 0.024 0.000 0.358 22 M C -0.624 175.738 176.300 0.105 0.000 1.233 22 M CA 0.070 55.428 55.300 0.096 0.000 1.114 22 M CB 0.597 33.224 32.600 0.045 0.000 1.594 22 M HN 0.427 nan 8.290 nan 0.000 0.467 23 I N 3.160 123.803 120.570 0.122 0.000 2.512 23 I HA 0.199 4.384 4.170 0.024 0.000 0.287 23 I C -0.455 175.717 176.117 0.091 0.000 1.069 23 I CA -0.612 60.779 61.300 0.151 0.000 1.056 23 I CB 1.935 40.089 38.000 0.257 0.000 1.229 23 I HN 0.633 nan 8.210 nan 0.000 0.429 24 D N 5.084 125.514 120.400 0.050 0.000 2.701 24 D HA -0.200 4.454 4.640 0.024 0.000 0.235 24 D C 1.191 177.512 176.300 0.035 0.000 1.155 24 D CA 1.688 55.710 54.000 0.036 0.000 0.649 24 D CB -0.969 39.862 40.800 0.051 0.000 1.050 24 D HN 1.186 nan 8.370 nan 0.000 0.425 25 G N -2.174 106.642 108.800 0.028 0.000 2.168 25 G HA2 -0.306 3.668 3.960 0.024 0.000 0.263 25 G HA3 -0.306 3.668 3.960 0.024 0.000 0.263 25 G C 0.341 175.270 174.900 0.049 0.000 0.977 25 G CA 0.398 45.516 45.100 0.029 0.000 0.659 25 G HN 0.633 nan 8.290 nan 0.000 0.533 26 V N 2.530 122.484 119.914 0.068 0.000 2.459 26 V HA 0.552 4.687 4.120 0.024 0.000 0.295 26 V C -1.686 174.475 176.094 0.112 0.000 1.029 26 V CA -1.713 60.642 62.300 0.092 0.000 0.874 26 V CB 2.091 33.968 31.823 0.090 0.000 0.985 26 V HN 0.184 nan 8.190 nan 0.000 0.438 27 P HA 0.281 nan 4.420 nan 0.000 0.276 27 P C -0.821 176.557 177.300 0.129 0.000 1.243 27 P CA -0.039 63.150 63.100 0.149 0.000 0.768 27 P CB 0.903 32.727 31.700 0.207 0.000 0.856 28 C N 2.617 122.001 119.300 0.141 0.000 2.848 28 C HA 0.502 4.976 4.460 0.024 0.000 0.317 28 C C 0.231 175.326 174.990 0.175 0.000 1.260 28 C CA -0.461 58.630 59.018 0.122 0.000 1.656 28 C CB 1.984 29.781 27.740 0.095 0.000 2.174 28 C HN 0.591 nan 8.230 nan 0.000 0.479 29 E N 1.095 121.350 120.200 0.092 0.000 2.156 29 E HA 0.526 4.890 4.350 0.024 0.000 0.279 29 E C -1.065 175.477 176.600 -0.097 0.000 0.965 29 E CA -0.333 56.037 56.400 -0.051 0.000 0.789 29 E CB 0.709 30.377 29.700 -0.054 0.000 1.098 29 E HN 0.563 nan 8.360 nan 0.000 0.397 30 I N 5.309 125.782 120.570 -0.161 0.000 2.533 30 I HA -0.023 4.161 4.170 0.024 0.000 0.284 30 I C 1.244 177.287 176.117 -0.123 0.000 1.109 30 I CA -0.107 61.119 61.300 -0.124 0.000 1.412 30 I CB 1.062 38.988 38.000 -0.124 0.000 1.396 30 I HN 0.573 nan 8.210 nan 0.000 0.543 31 V N 0.935 120.790 119.914 -0.097 0.000 3.570 31 V HA 0.344 4.478 4.120 0.024 0.000 0.257 31 V C 0.337 176.382 176.094 -0.080 0.000 1.272 31 V CA 0.392 62.642 62.300 -0.082 0.000 1.079 31 V CB 0.448 32.234 31.823 -0.062 0.000 0.829 31 V HN 0.813 nan 8.190 nan 0.000 0.454 32 D N -0.269 120.076 120.400 -0.093 0.000 2.803 32 D HA 0.502 5.156 4.640 0.024 0.000 0.218 32 D C -1.738 174.495 176.300 -0.112 0.000 1.245 32 D CA -0.343 53.603 54.000 -0.089 0.000 0.821 32 D CB 2.917 43.672 40.800 -0.077 0.000 1.626 32 D HN 0.256 nan 8.370 nan 0.000 0.487 33 I N 1.727 122.239 120.570 -0.097 0.000 2.534 33 I HA 0.270 4.455 4.170 0.024 0.000 0.288 33 I C -0.516 175.555 176.117 -0.078 0.000 1.077 33 I CA -0.543 60.694 61.300 -0.104 0.000 1.051 33 I CB 2.183 40.129 38.000 -0.089 0.000 1.234 33 I HN 0.112 nan 8.210 nan 0.000 0.425 34 S N 4.742 120.394 115.700 -0.080 0.000 2.502 34 S HA 0.693 5.177 4.470 0.024 0.000 0.304 34 S C -0.600 173.972 174.600 -0.047 0.000 1.097 34 S CA -0.657 57.509 58.200 -0.057 0.000 1.045 34 S CB 2.374 65.541 63.200 -0.054 0.000 1.019 34 S HN 0.280 nan 8.310 nan 0.000 0.481 35 V N 2.968 122.863 119.914 -0.032 0.000 2.540 35 V HA 0.564 4.699 4.120 0.024 0.000 0.302 35 V C 0.341 176.425 176.094 -0.016 0.000 1.035 35 V CA -0.809 61.479 62.300 -0.021 0.000 0.873 35 V CB 1.940 33.754 31.823 -0.016 0.000 0.992 35 V HN 1.001 nan 8.190 nan 0.000 0.428 36 S N 4.003 119.696 115.700 -0.011 0.000 2.645 36 S HA 0.480 4.964 4.470 0.024 0.000 0.266 36 S C -0.041 174.552 174.600 -0.012 0.000 1.258 36 S CA -0.772 57.421 58.200 -0.012 0.000 0.990 36 S CB 0.714 63.909 63.200 -0.008 0.000 0.967 36 S HN 0.840 nan 8.310 nan 0.000 0.556 37 K N 0.481 120.872 120.400 -0.016 0.000 2.319 37 K HA 0.288 4.622 4.320 0.024 0.000 0.265 37 K C -2.497 174.090 176.600 -0.021 0.000 1.000 37 K CA -1.353 54.922 56.287 -0.019 0.000 0.943 37 K CB -0.653 31.834 32.500 -0.022 0.000 0.950 37 K HN 0.410 nan 8.250 nan 0.000 0.485 38 P HA -0.090 nan 4.420 nan 0.000 0.263 38 P C 0.717 177.985 177.300 -0.053 0.000 1.195 38 P CA 0.278 63.362 63.100 -0.026 0.000 0.762 38 P CB 0.948 32.636 31.700 -0.020 0.000 0.799 39 G N 4.567 113.332 108.800 -0.059 0.000 2.839 39 G HA2 -0.302 3.672 3.960 0.024 0.000 0.221 39 G HA3 -0.302 3.672 3.960 0.024 0.000 0.221 39 G C 0.801 175.570 174.900 -0.218 0.000 1.271 39 G CA 2.016 47.048 45.100 -0.113 0.000 0.789 39 G HN 0.764 nan 8.290 nan 0.000 0.659 40 K N -2.678 117.505 120.400 -0.361 0.000 1.999 40 K HA 0.047 4.381 4.320 0.024 0.000 0.135 40 K C 0.543 176.866 176.600 -0.462 0.000 1.975 40 K CA 0.267 56.294 56.287 -0.434 0.000 0.980 40 K CB -0.281 31.892 32.500 -0.543 0.000 2.013 40 K HN 0.438 nan 8.250 nan 0.000 0.408 41 H N 0.129 119.201 119.070 0.003 0.000 3.233 41 H HA 0.326 4.896 4.556 0.024 0.000 0.263 41 H C 1.242 176.572 175.328 0.003 0.000 1.168 41 H CA 0.750 56.800 56.048 0.003 0.000 1.159 41 H CB 1.879 31.643 29.762 0.004 0.000 1.593 41 H HN 0.458 nan 8.280 nan 0.000 0.580 42 G N 0.566 109.395 108.800 0.048 0.000 2.278 42 G HA2 -0.221 3.753 3.960 0.024 0.000 0.210 42 G HA3 -0.221 3.753 3.960 0.024 0.000 0.210 42 G C 0.887 175.807 174.900 0.033 0.000 1.000 42 G CA -0.182 44.939 45.100 0.035 0.000 0.635 42 G HN 0.682 nan 8.290 nan 0.000 0.495 43 G N 0.460 109.292 108.800 0.053 0.000 2.491 43 G HA2 0.685 4.659 3.960 0.024 0.000 0.242 43 G HA3 0.685 4.659 3.960 0.024 0.000 0.242 43 G C 0.070 174.984 174.900 0.024 0.000 1.266 43 G CA 0.906 46.034 45.100 0.047 0.000 0.844 43 G HN 1.621 nan 8.290 nan 0.000 0.571 44 A N 2.105 124.939 122.820 0.024 0.000 2.475 44 A HA 0.780 5.115 4.320 0.024 0.000 0.301 44 A C -0.240 177.359 177.584 0.026 0.000 1.059 44 A CA -0.833 51.214 52.037 0.016 0.000 0.710 44 A CB 1.831 20.837 19.000 0.010 0.000 1.288 44 A HN 0.506 nan 8.150 nan 0.000 0.408 45 K N 0.430 120.843 120.400 0.022 0.000 2.118 45 K HA 0.780 5.115 4.320 0.024 0.000 0.254 45 K C -0.414 176.200 176.600 0.022 0.000 0.961 45 K CA -0.321 55.986 56.287 0.033 0.000 0.876 45 K CB 2.105 34.623 32.500 0.030 0.000 1.077 45 K HN 0.907 nan 8.250 nan 0.000 0.440 46 A N 2.132 124.971 122.820 0.033 0.000 2.386 46 A HA 0.565 4.899 4.320 0.024 0.000 0.311 46 A C -0.773 176.782 177.584 -0.048 0.000 1.068 46 A CA -0.732 51.301 52.037 -0.007 0.000 0.743 46 A CB 1.233 20.234 19.000 0.003 0.000 1.258 46 A HN 0.680 nan 8.150 nan 0.000 0.429 47 R N 2.021 122.459 120.500 -0.103 0.000 2.295 47 R HA 0.611 4.966 4.340 0.024 0.000 0.324 47 R C -1.778 174.352 176.300 -0.283 0.000 0.968 47 R CA -0.247 55.753 56.100 -0.166 0.000 0.837 47 R CB 1.194 31.432 30.300 -0.103 0.000 1.133 47 R HN 0.475 nan 8.270 nan 0.000 0.450 48 V N 5.512 125.097 119.914 -0.549 0.000 2.409 48 V HA 0.374 4.509 4.120 0.024 0.000 0.291 48 V C -0.445 175.370 176.094 -0.466 0.000 1.020 48 V CA -0.763 61.174 62.300 -0.604 0.000 0.848 48 V CB 1.828 33.029 31.823 -1.037 0.000 0.990 48 V HN 0.500 nan 8.190 nan 0.000 0.430 49 V N 3.929 123.689 119.914 -0.257 0.000 2.459 49 V HA 0.912 5.046 4.120 0.024 0.000 0.295 49 V C 0.583 176.612 176.094 -0.109 0.000 1.029 49 V CA -0.117 62.091 62.300 -0.152 0.000 0.874 49 V CB 1.622 33.382 31.823 -0.105 0.000 0.985 49 V HN 0.982 nan 8.190 nan 0.000 0.438 50 G N 4.069 112.833 108.800 -0.060 0.000 2.658 50 G HA2 0.773 4.747 3.960 0.024 0.000 0.292 50 G HA3 0.773 4.747 3.960 0.024 0.000 0.292 50 G C -1.550 173.346 174.900 -0.006 0.000 1.320 50 G CA -0.609 44.474 45.100 -0.029 0.000 0.933 50 G HN 0.385 nan 8.290 nan 0.000 0.476 51 I N 0.858 121.427 120.570 -0.003 0.000 2.474 51 I HA 0.390 4.574 4.170 0.024 0.000 0.294 51 I C 1.135 177.263 176.117 0.019 0.000 1.005 51 I CA -0.706 60.598 61.300 0.006 0.000 1.113 51 I CB 1.009 39.005 38.000 -0.007 0.000 1.289 51 I HN 0.640 nan 8.210 nan 0.000 0.436 52 G N 5.195 114.013 108.800 0.030 0.000 2.391 52 G HA2 0.215 4.190 3.960 0.024 0.000 0.234 52 G HA3 0.215 4.190 3.960 0.024 0.000 0.234 52 G C 1.083 175.970 174.900 -0.021 0.000 1.284 52 G CA -0.195 44.928 45.100 0.038 0.000 0.873 52 G HN 0.657 nan 8.290 nan 0.000 0.549 53 I N 1.025 121.533 120.570 -0.104 0.000 2.202 53 I HA -0.094 4.091 4.170 0.024 0.000 0.242 53 I C 1.695 177.506 176.117 -0.511 0.000 1.091 53 I CA 1.223 62.293 61.300 -0.384 0.000 1.368 53 I CB -0.110 37.425 38.000 -0.774 0.000 1.058 53 I HN 0.509 nan 8.210 nan 0.000 0.410 54 F N -0.279 119.693 119.950 0.037 0.000 2.721 54 F HA 0.260 4.800 4.527 0.021 0.000 0.301 54 F C 0.935 176.756 175.800 0.034 0.000 1.096 54 F CA -0.130 57.891 58.000 0.034 0.000 1.308 54 F CB 0.389 39.405 39.000 0.026 0.000 1.086 54 F HN -0.040 nan 8.300 nan 0.000 0.587 55 E N 0.597 120.897 120.200 0.166 0.000 2.292 55 E HA 0.286 4.650 4.350 0.024 0.000 0.272 55 E C -0.927 175.714 176.600 0.068 0.000 0.881 55 E CA -0.883 55.585 56.400 0.114 0.000 0.754 55 E CB 1.289 31.057 29.700 0.113 0.000 1.201 55 E HN -0.247 nan 8.360 nan 0.000 0.425 56 K N 2.385 122.816 120.400 0.052 0.000 2.243 56 K HA 0.229 4.564 4.320 0.024 0.000 0.232 56 K C -0.863 175.756 176.600 0.033 0.000 1.237 56 K CA 0.032 56.339 56.287 0.035 0.000 1.161 56 K CB 0.454 32.971 32.500 0.029 0.000 1.505 56 K HN 0.245 nan 8.250 nan 0.000 0.271 57 V N 0.796 120.731 119.914 0.036 0.000 2.789 57 V HA 0.424 4.558 4.120 0.024 0.000 0.311 57 V C -1.112 174.999 176.094 0.029 0.000 1.073 57 V CA -1.094 61.226 62.300 0.034 0.000 0.921 57 V CB 1.920 33.769 31.823 0.043 0.000 1.009 57 V HN 0.497 nan 8.190 nan 0.000 0.426 58 K N 5.170 125.584 120.400 0.023 0.000 2.156 58 K HA 0.588 4.922 4.320 0.024 0.000 0.271 58 K C -1.004 175.612 176.600 0.026 0.000 0.995 58 K CA -0.674 55.623 56.287 0.017 0.000 0.890 58 K CB 0.984 33.489 32.500 0.007 0.000 1.073 58 K HN 0.588 nan 8.250 nan 0.000 0.454 59 K N 2.719 123.136 120.400 0.029 0.000 2.477 59 K HA 0.316 4.650 4.320 0.024 0.000 0.255 59 K C -1.119 175.502 176.600 0.034 0.000 0.952 59 K CA -0.708 55.608 56.287 0.049 0.000 0.826 59 K CB 2.124 34.671 32.500 0.079 0.000 1.331 59 K HN 0.950 nan 8.250 nan 0.000 0.437 60 E N 0.605 120.838 120.200 0.054 0.000 2.407 60 E HA 0.649 5.013 4.350 0.024 0.000 0.279 60 E C -1.227 175.441 176.600 0.114 0.000 1.012 60 E CA -0.927 55.471 56.400 -0.003 0.000 0.800 60 E CB 1.684 31.356 29.700 -0.047 0.000 1.276 60 E HN 0.320 nan 8.360 nan 0.000 0.452 61 F N -1.053 118.899 119.950 0.004 0.000 2.662 61 F HA 0.770 5.310 4.527 0.023 0.000 0.312 61 F C -1.968 173.833 175.800 0.002 0.000 1.113 61 F CA -1.136 56.867 58.000 0.005 0.000 0.951 61 F CB 1.338 40.342 39.000 0.007 0.000 1.344 61 F HN 0.257 nan 8.300 nan 0.000 0.462 62 V N 1.852 121.955 119.914 0.315 0.000 2.588 62 V HA 0.952 5.086 4.120 0.024 0.000 0.304 62 V C -0.427 175.837 176.094 0.283 0.000 1.042 62 V CA -0.163 62.253 62.300 0.193 0.000 0.877 62 V CB 0.919 32.795 31.823 0.088 0.000 0.996 62 V HN 1.356 nan 8.190 nan 0.000 0.425 63 A N 6.100 129.080 122.820 0.267 0.000 2.612 63 A HA 0.917 5.251 4.320 0.024 0.000 0.293 63 A C -3.292 174.372 177.584 0.134 0.000 1.075 63 A CA -1.504 50.649 52.037 0.194 0.000 0.680 63 A CB 2.014 21.140 19.000 0.210 0.000 1.279 63 A HN 0.575 nan 8.150 nan 0.000 0.411 64 P HA 0.141 nan 4.420 nan 0.000 0.268 64 P C 1.167 178.509 177.300 0.071 0.000 1.205 64 P CA 0.628 63.767 63.100 0.065 0.000 0.771 64 P CB 0.664 32.392 31.700 0.047 0.000 0.858 65 T N -1.670 112.919 114.554 0.058 0.000 2.929 65 T HA -0.148 4.216 4.350 0.024 0.000 0.271 65 T C 1.411 176.138 174.700 0.046 0.000 1.085 65 T CA 1.545 63.678 62.100 0.055 0.000 1.125 65 T CB -0.887 68.003 68.868 0.036 0.000 0.874 65 T HN 0.419 nan 8.240 nan 0.000 0.494 66 S N 1.230 116.952 115.700 0.037 0.000 2.593 66 S HA 0.200 4.684 4.470 0.024 0.000 0.217 66 S C 1.028 175.642 174.600 0.023 0.000 0.966 66 S CA -0.225 57.992 58.200 0.028 0.000 0.914 66 S CB -0.510 62.705 63.200 0.024 0.000 0.776 66 S HN 0.741 nan 8.310 nan 0.000 0.523 67 S N 1.421 117.138 115.700 0.028 0.000 2.632 67 S HA 0.510 4.994 4.470 0.024 0.000 0.267 67 S C -0.235 174.368 174.600 0.004 0.000 1.276 67 S CA -0.779 57.428 58.200 0.012 0.000 0.998 67 S CB 0.644 63.848 63.200 0.007 0.000 0.953 67 S HN 0.121 nan 8.310 nan 0.000 0.547 68 K N 0.443 120.833 120.400 -0.017 0.000 2.098 68 K HA 0.708 5.043 4.320 0.024 0.000 0.261 68 K C -0.706 175.859 176.600 -0.058 0.000 0.987 68 K CA -0.707 55.567 56.287 -0.023 0.000 0.916 68 K CB 1.589 34.076 32.500 -0.022 0.000 1.039 68 K HN 0.549 nan 8.250 nan 0.000 0.455 69 V N 1.066 120.951 119.914 -0.048 0.000 3.120 69 V HA 0.227 4.361 4.120 0.024 0.000 0.303 69 V C -1.462 174.610 176.094 -0.037 0.000 1.238 69 V CA -0.803 61.443 62.300 -0.091 0.000 1.008 69 V CB 2.493 34.243 31.823 -0.122 0.000 1.064 69 V HN 0.666 nan 8.190 nan 0.000 0.434 70 E N 2.368 122.542 120.200 -0.043 0.000 2.283 70 E HA 0.550 4.914 4.350 0.024 0.000 0.278 70 E C -0.629 175.988 176.600 0.028 0.000 1.027 70 E CA 0.063 56.459 56.400 -0.007 0.000 0.843 70 E CB 1.636 31.328 29.700 -0.014 0.000 1.062 70 E HN 0.840 nan 8.360 nan 0.000 0.401 71 V N 0.788 120.728 119.914 0.043 0.000 2.656 71 V HA 0.707 4.841 4.120 0.024 0.000 0.307 71 V C -2.530 173.600 176.094 0.061 0.000 1.051 71 V CA -2.671 59.674 62.300 0.075 0.000 0.893 71 V CB 1.959 33.835 31.823 0.088 0.000 0.999 71 V HN 0.520 nan 8.190 nan 0.000 0.426 72 P HA 0.375 nan 4.420 nan 0.000 0.276 72 P C -0.320 176.981 177.300 0.002 0.000 1.230 72 P CA -0.084 63.033 63.100 0.029 0.000 0.776 72 P CB 1.230 32.949 31.700 0.032 0.000 0.888 73 I N 4.031 124.591 120.570 -0.017 0.000 2.416 73 I HA 0.168 4.353 4.170 0.024 0.000 0.288 73 I C 0.758 176.829 176.117 -0.076 0.000 1.051 73 I CA -0.575 60.707 61.300 -0.030 0.000 1.375 73 I CB 0.451 38.437 38.000 -0.024 0.000 1.407 73 I HN 0.114 nan 8.210 nan 0.000 0.516 74 I N 5.277 125.785 120.570 -0.103 0.000 2.331 74 I HA 0.201 4.385 4.170 0.024 0.000 0.292 74 I C -0.093 175.956 176.117 -0.113 0.000 0.998 74 I CA -0.282 60.923 61.300 -0.159 0.000 1.267 74 I CB 1.034 38.884 38.000 -0.250 0.000 1.386 74 I HN 0.485 nan 8.210 nan 0.000 0.476 75 D N 6.719 127.046 120.400 -0.122 0.000 2.392 75 D HA 0.278 4.933 4.640 0.024 0.000 0.228 75 D C -0.226 175.981 176.300 -0.154 0.000 1.074 75 D CA -0.487 53.444 54.000 -0.116 0.000 0.838 75 D CB 0.768 41.503 40.800 -0.108 0.000 1.067 75 D HN 0.333 nan 8.370 nan 0.000 0.511 76 R N 3.733 124.149 120.500 -0.141 0.000 2.221 76 R HA 0.531 4.885 4.340 0.024 0.000 0.327 76 R C 0.357 176.521 176.300 -0.226 0.000 1.033 76 R CA -0.416 55.584 56.100 -0.166 0.000 0.887 76 R CB 1.458 31.700 30.300 -0.097 0.000 1.057 76 R HN 0.314 nan 8.270 nan 0.000 0.455 77 R N 1.548 121.805 120.500 -0.406 0.000 2.950 77 R HA 0.538 4.892 4.340 0.024 0.000 0.253 77 R C -0.610 175.478 176.300 -0.353 0.000 1.168 77 R CA -1.215 54.603 56.100 -0.469 0.000 1.014 77 R CB 1.298 31.134 30.300 -0.774 0.000 1.228 77 R HN 0.174 nan 8.270 nan 0.000 0.487 78 K N 0.232 120.550 120.400 -0.136 0.000 2.371 78 K HA 0.602 4.937 4.320 0.024 0.000 0.251 78 K C -0.579 176.167 176.600 0.244 0.000 0.934 78 K CA -0.706 55.622 56.287 0.069 0.000 0.798 78 K CB 2.355 34.872 32.500 0.029 0.000 1.204 78 K HN 0.854 nan 8.250 nan 0.000 0.427 79 G N 0.372 109.340 108.800 0.280 0.000 2.694 79 G HA2 0.461 4.435 3.960 0.024 0.000 0.290 79 G HA3 0.461 4.435 3.960 0.024 0.000 0.290 79 G C -1.597 173.362 174.900 0.100 0.000 1.386 79 G CA -0.409 44.810 45.100 0.199 0.000 0.872 79 G HN 0.381 nan 8.290 nan 0.000 0.475 80 Q N 0.189 120.025 119.800 0.061 0.000 2.333 80 Q HA 0.555 4.909 4.340 0.024 0.000 0.267 80 Q C -0.708 175.302 176.000 0.016 0.000 1.012 80 Q CA -0.637 55.193 55.803 0.045 0.000 0.824 80 Q CB 2.236 31.008 28.738 0.057 0.000 1.290 80 Q HN 0.372 nan 8.270 nan 0.000 0.449 81 V N 6.095 126.015 119.914 0.010 0.000 2.572 81 V HA -0.005 4.129 4.120 0.024 0.000 0.291 81 V C 0.921 177.013 176.094 -0.004 0.000 1.039 81 V CA 0.557 62.853 62.300 -0.007 0.000 1.055 81 V CB 0.742 32.563 31.823 -0.003 0.000 0.969 81 V HN 0.878 nan 8.190 nan 0.000 0.482 82 L N 3.616 124.831 121.223 -0.015 0.000 2.500 82 L HA 0.618 4.972 4.340 0.024 0.000 0.219 82 L C 0.737 177.600 176.870 -0.013 0.000 1.057 82 L CA 0.740 55.574 54.840 -0.010 0.000 0.854 82 L CB 0.224 42.275 42.059 -0.013 0.000 1.078 82 L HN 0.767 nan 8.230 nan 0.000 0.480 83 A N 0.207 123.016 122.820 -0.019 0.000 2.583 83 A HA 0.694 5.028 4.320 0.024 0.000 0.292 83 A C -1.668 175.904 177.584 -0.020 0.000 1.045 83 A CA -0.407 51.620 52.037 -0.017 0.000 0.672 83 A CB 1.088 20.078 19.000 -0.018 0.000 1.283 83 A HN 0.010 nan 8.150 nan 0.000 0.419 84 I N 2.032 122.593 120.570 -0.015 0.000 2.468 84 I HA 0.542 4.727 4.170 0.024 0.000 0.285 84 I C -0.481 175.629 176.117 -0.012 0.000 1.039 84 I CA -0.290 61.002 61.300 -0.014 0.000 1.074 84 I CB 1.707 39.702 38.000 -0.009 0.000 1.228 84 I HN 0.788 nan 8.210 nan 0.000 0.436 85 M N 4.197 123.789 119.600 -0.014 0.000 2.267 85 M HA 0.725 5.219 4.480 0.024 0.000 0.289 85 M C 0.354 176.647 176.300 -0.010 0.000 1.043 85 M CA -0.380 54.913 55.300 -0.012 0.000 0.928 85 M CB 1.850 34.442 32.600 -0.014 0.000 1.613 85 M HN 0.727 nan 8.290 nan 0.000 0.450 86 G N 3.865 112.661 108.800 -0.007 0.000 2.629 86 G HA2 -0.355 3.619 3.960 0.024 0.000 0.313 86 G HA3 -0.355 3.619 3.960 0.024 0.000 0.313 86 G C -0.056 174.842 174.900 -0.003 0.000 1.217 86 G CA 0.994 46.091 45.100 -0.005 0.000 0.994 86 G HN 1.131 nan 8.290 nan 0.000 0.549 87 D N -0.098 120.300 120.400 -0.003 0.000 2.427 87 D HA 0.426 5.080 4.640 0.024 0.000 0.224 87 D C 0.750 177.048 176.300 -0.003 0.000 1.157 87 D CA 0.088 54.088 54.000 0.000 0.000 0.828 87 D CB 0.141 40.944 40.800 0.004 0.000 0.974 87 D HN 0.333 nan 8.370 nan 0.000 0.498 88 M N 0.540 120.133 119.600 -0.011 0.000 2.457 88 M HA 0.373 4.867 4.480 0.024 0.000 0.300 88 M C -1.161 175.122 176.300 -0.028 0.000 1.141 88 M CA -0.990 54.297 55.300 -0.022 0.000 0.901 88 M CB 2.612 35.193 32.600 -0.032 0.000 1.687 88 M HN -0.286 nan 8.290 nan 0.000 0.449 89 V N 2.238 122.129 119.914 -0.038 0.000 2.398 89 V HA 0.362 4.497 4.120 0.024 0.000 0.286 89 V C -0.035 176.014 176.094 -0.074 0.000 1.026 89 V CA -0.690 61.583 62.300 -0.045 0.000 0.868 89 V CB 1.583 33.381 31.823 -0.042 0.000 0.982 89 V HN 0.851 nan 8.190 nan 0.000 0.443 90 Q N 5.387 125.148 119.800 -0.066 0.000 2.278 90 Q HA 0.703 5.057 4.340 0.024 0.000 0.257 90 Q C -0.820 175.127 176.000 -0.087 0.000 0.928 90 Q CA -0.466 55.288 55.803 -0.083 0.000 0.932 90 Q CB 1.479 30.180 28.738 -0.060 0.000 1.221 90 Q HN 0.869 nan 8.270 nan 0.000 0.434 91 I N 0.206 120.699 120.570 -0.128 0.000 3.002 91 I HA 0.597 4.782 4.170 0.024 0.000 0.310 91 I C -1.239 174.822 176.117 -0.093 0.000 1.087 91 I CA -1.369 59.861 61.300 -0.118 0.000 1.017 91 I CB 2.424 40.308 38.000 -0.194 0.000 1.226 91 I HN 0.673 nan 8.210 nan 0.000 0.443 92 M N 3.222 122.801 119.600 -0.034 0.000 2.181 92 M HA 0.362 4.857 4.480 0.024 0.000 0.323 92 M C -1.142 175.182 176.300 0.040 0.000 1.004 92 M CA -0.366 54.944 55.300 0.016 0.000 0.941 92 M CB 1.347 33.990 32.600 0.072 0.000 1.579 92 M HN 0.802 nan 8.290 nan 0.000 0.427 93 D N 3.396 123.822 120.400 0.043 0.000 2.455 93 D HA 0.074 4.729 4.640 0.024 0.000 0.241 93 D C 0.664 176.945 176.300 -0.032 0.000 1.138 93 D CA 0.156 54.212 54.000 0.094 0.000 0.877 93 D CB 0.818 41.686 40.800 0.112 0.000 1.187 93 D HN 0.725 nan 8.370 nan 0.000 0.451 94 L N 2.715 123.920 121.223 -0.031 0.000 2.610 94 L HA 0.001 4.356 4.340 0.024 0.000 0.232 94 L C 1.918 178.576 176.870 -0.354 0.000 1.149 94 L CA 0.388 55.141 54.840 -0.145 0.000 0.872 94 L CB -0.247 41.797 42.059 -0.024 0.000 0.992 94 L HN 0.633 nan 8.230 nan 0.000 0.447 95 Q N -0.401 119.210 119.800 -0.315 0.000 2.442 95 Q HA -0.064 4.290 4.340 0.024 0.000 0.228 95 Q C 1.909 177.676 176.000 -0.389 0.000 0.902 95 Q CA 1.153 56.767 55.803 -0.313 0.000 0.933 95 Q CB 0.478 29.130 28.738 -0.144 0.000 1.071 95 Q HN 0.414 nan 8.270 nan 0.000 0.562 96 T N -3.676 110.704 114.554 -0.291 0.000 3.014 96 T HA 0.091 4.455 4.350 0.024 0.000 0.250 96 T C 0.138 174.797 174.700 -0.068 0.000 1.060 96 T CA 0.215 62.226 62.100 -0.149 0.000 1.040 96 T CB -0.191 68.658 68.868 -0.031 0.000 0.971 96 T HN 0.440 nan 8.240 nan 0.000 0.497 97 Y N 1.940 122.258 120.300 0.030 0.000 4.490 97 Y HA -0.250 4.314 4.550 0.024 0.000 0.233 97 Y C 0.398 176.304 175.900 0.009 0.000 1.101 97 Y CA 0.422 58.533 58.100 0.019 0.000 2.010 97 Y CB -2.256 36.212 38.460 0.013 0.000 1.622 97 Y HN 0.674 nan 8.280 nan 0.000 0.675 98 E N 0.872 121.127 120.200 0.091 0.000 2.283 98 E HA 0.552 4.916 4.350 0.024 0.000 0.271 98 E C 0.228 176.838 176.600 0.017 0.000 1.031 98 E CA -0.253 56.177 56.400 0.049 0.000 0.868 98 E CB 1.761 31.477 29.700 0.026 0.000 1.094 98 E HN 0.195 nan 8.360 nan 0.000 0.401 99 T N 0.478 115.025 114.554 -0.011 0.000 2.895 99 T HA 0.624 4.988 4.350 0.024 0.000 0.283 99 T C 0.054 174.693 174.700 -0.101 0.000 1.014 99 T CA -0.922 61.148 62.100 -0.049 0.000 1.037 99 T CB 0.728 69.575 68.868 -0.035 0.000 1.006 99 T HN 0.604 nan 8.240 nan 0.000 0.468 100 L N -1.250 119.875 121.223 -0.163 0.000 2.491 100 L HA 0.827 5.182 4.340 0.024 0.000 0.254 100 L C -1.115 175.613 176.870 -0.237 0.000 1.048 100 L CA -1.283 53.417 54.840 -0.235 0.000 0.855 100 L CB 1.998 43.831 42.059 -0.377 0.000 1.466 100 L HN 0.448 nan 8.230 nan 0.000 0.409 101 E N 1.538 121.597 120.200 -0.235 0.000 2.183 101 E HA 0.742 5.107 4.350 0.024 0.000 0.271 101 E C -1.433 175.053 176.600 -0.189 0.000 0.919 101 E CA -0.533 55.761 56.400 -0.176 0.000 0.781 101 E CB 2.755 32.384 29.700 -0.118 0.000 1.140 101 E HN 0.440 nan 8.360 nan 0.000 0.402 102 L N 2.650 123.792 121.223 -0.135 0.000 2.376 102 L HA 0.452 4.806 4.340 0.024 0.000 0.258 102 L C -2.542 174.316 176.870 -0.020 0.000 1.013 102 L CA -2.010 52.787 54.840 -0.071 0.000 0.822 102 L CB 1.680 43.692 42.059 -0.078 0.000 1.388 102 L HN 0.256 nan 8.230 nan 0.000 0.413 103 P HA 0.211 nan 4.420 nan 0.000 0.270 103 P C -0.554 176.764 177.300 0.030 0.000 1.223 103 P CA -0.168 62.953 63.100 0.034 0.000 0.785 103 P CB 0.431 32.172 31.700 0.068 0.000 0.923 104 I N 3.947 124.531 120.570 0.023 0.000 2.533 104 I HA 0.096 4.280 4.170 0.024 0.000 0.284 104 I C -1.260 174.877 176.117 0.033 0.000 1.109 104 I CA -1.536 59.776 61.300 0.020 0.000 1.412 104 I CB 0.195 38.203 38.000 0.015 0.000 1.396 104 I HN 0.288 nan 8.210 nan 0.000 0.543 105 P HA 0.102 nan 4.420 nan 0.000 0.273 105 P C 0.041 177.360 177.300 0.033 0.000 1.250 105 P CA -0.269 62.856 63.100 0.042 0.000 0.793 105 P CB 0.886 32.614 31.700 0.046 0.000 1.011 106 E N 0.163 120.382 120.200 0.032 0.000 2.072 106 E HA -0.026 4.338 4.350 0.024 0.000 0.191 106 E C 1.209 177.822 176.600 0.021 0.000 0.985 106 E CA 0.915 57.329 56.400 0.024 0.000 0.801 106 E CB -0.397 29.316 29.700 0.022 0.000 0.750 106 E HN 0.596 nan 8.360 nan 0.000 0.452 107 G N 1.552 110.366 108.800 0.023 0.000 2.329 107 G HA2 0.401 4.375 3.960 0.024 0.000 0.309 107 G HA3 0.401 4.375 3.960 0.024 0.000 0.309 107 G C 0.471 175.384 174.900 0.022 0.000 1.110 107 G CA -0.456 44.657 45.100 0.021 0.000 0.923 107 G HN 0.250 nan 8.290 nan 0.000 0.430 108 I N 0.133 120.714 120.570 0.018 0.000 4.082 108 I HA 0.269 4.454 4.170 0.024 0.000 0.337 108 I C 0.500 176.626 176.117 0.015 0.000 1.352 108 I CA -0.515 60.796 61.300 0.017 0.000 1.097 108 I CB 0.434 38.442 38.000 0.014 0.000 1.048 108 I HN 0.325 nan 8.210 nan 0.000 0.393 109 E N 3.055 123.264 120.200 0.015 0.000 2.498 109 E HA 0.069 4.433 4.350 0.024 0.000 0.252 109 E C 0.951 177.560 176.600 0.015 0.000 1.025 109 E CA 0.741 57.148 56.400 0.013 0.000 0.938 109 E CB 0.304 30.011 29.700 0.012 0.000 0.947 109 E HN 0.567 nan 8.360 nan 0.000 0.478 110 G N 2.694 111.502 108.800 0.013 0.000 2.179 110 G HA2 -0.311 3.663 3.960 0.024 0.000 0.260 110 G HA3 -0.311 3.663 3.960 0.024 0.000 0.260 110 G C -0.051 174.858 174.900 0.015 0.000 0.977 110 G CA 0.174 45.283 45.100 0.014 0.000 0.641 110 G HN 0.576 nan 8.290 nan 0.000 0.533 111 L N 1.895 123.127 121.223 0.015 0.000 2.407 111 L HA 0.648 5.002 4.340 0.024 0.000 0.282 111 L C 0.369 177.245 176.870 0.010 0.000 1.110 111 L CA 0.258 55.107 54.840 0.014 0.000 0.863 111 L CB -0.046 42.021 42.059 0.014 0.000 1.207 111 L HN 0.548 nan 8.230 nan 0.000 0.454 112 E N 4.223 124.429 120.200 0.009 0.000 2.416 112 E HA 0.487 4.852 4.350 0.024 0.000 0.280 112 E C -2.944 173.659 176.600 0.006 0.000 1.055 112 E CA -2.281 54.123 56.400 0.006 0.000 0.825 112 E CB 0.701 30.406 29.700 0.007 0.000 1.312 112 E HN 0.152 nan 8.360 nan 0.000 0.452 113 P HA 0.048 nan 4.420 nan 0.000 0.261 113 P C 0.663 177.968 177.300 0.008 0.000 1.173 113 P CA 2.246 65.348 63.100 0.003 0.000 0.760 113 P CB 0.486 32.187 31.700 0.001 0.000 0.783 114 G N 2.045 110.852 108.800 0.011 0.000 2.284 114 G HA2 -0.178 3.797 3.960 0.024 0.000 0.230 114 G HA3 -0.178 3.797 3.960 0.024 0.000 0.230 114 G C 0.695 175.608 174.900 0.021 0.000 1.021 114 G CA -0.180 44.930 45.100 0.017 0.000 0.619 114 G HN 0.887 nan 8.290 nan 0.000 0.510 115 G N 0.244 109.055 108.800 0.019 0.000 2.614 115 G HA2 0.437 4.411 3.960 0.024 0.000 0.239 115 G HA3 0.437 4.411 3.960 0.024 0.000 0.239 115 G C -0.126 174.793 174.900 0.031 0.000 1.240 115 G CA 0.655 45.769 45.100 0.023 0.000 0.842 115 G HN 0.640 nan 8.290 nan 0.000 0.584 116 E N -0.963 119.259 120.200 0.037 0.000 2.204 116 E HA 0.518 4.882 4.350 0.024 0.000 0.276 116 E C -0.350 176.285 176.600 0.057 0.000 0.974 116 E CA -0.805 55.624 56.400 0.049 0.000 0.815 116 E CB 1.630 31.358 29.700 0.046 0.000 1.119 116 E HN 0.449 nan 8.360 nan 0.000 0.393 117 V N 0.256 120.220 119.914 0.083 0.000 3.007 117 V HA 0.575 4.709 4.120 0.024 0.000 0.311 117 V C -0.875 175.309 176.094 0.151 0.000 1.120 117 V CA -0.945 61.416 62.300 0.103 0.000 0.980 117 V CB 1.833 33.718 31.823 0.102 0.000 1.033 117 V HN 0.727 nan 8.190 nan 0.000 0.429 118 E N 2.270 122.548 120.200 0.131 0.000 2.191 118 E HA 0.662 5.026 4.350 0.024 0.000 0.278 118 E C -1.574 175.143 176.600 0.195 0.000 0.972 118 E CA -0.493 55.973 56.400 0.110 0.000 0.804 118 E CB 1.992 31.723 29.700 0.051 0.000 1.110 118 E HN 0.855 nan 8.360 nan 0.000 0.394 119 Y N 1.062 121.393 120.300 0.050 0.000 2.588 119 Y HA 0.676 5.237 4.550 0.019 0.000 0.343 119 Y C -1.111 174.838 175.900 0.081 0.000 1.065 119 Y CA -1.387 56.761 58.100 0.079 0.000 1.038 119 Y CB 0.921 39.445 38.460 0.106 0.000 1.297 119 Y HN 0.444 nan 8.280 nan 0.000 0.467 120 I N -0.233 120.436 120.570 0.165 0.000 2.846 120 I HA 0.729 4.913 4.170 0.024 0.000 0.307 120 I C -1.086 175.109 176.117 0.129 0.000 1.053 120 I CA -1.023 60.284 61.300 0.011 0.000 1.050 120 I CB 2.435 40.411 38.000 -0.040 0.000 1.239 120 I HN 0.756 nan 8.210 nan 0.000 0.439 121 E N 3.334 123.493 120.200 -0.069 0.000 2.234 121 E HA 0.758 5.123 4.350 0.024 0.000 0.266 121 E C -1.951 174.546 176.600 -0.170 0.000 0.877 121 E CA -0.874 55.338 56.400 -0.313 0.000 0.758 121 E CB 2.268 31.692 29.700 -0.460 0.000 1.170 121 E HN 0.957 nan 8.360 nan 0.000 0.415 122 A N 2.843 125.595 122.820 -0.112 0.000 2.459 122 A HA 0.454 4.788 4.320 0.024 0.000 0.296 122 A C 0.215 177.746 177.584 -0.088 0.000 1.039 122 A CA -0.113 51.907 52.037 -0.027 0.000 0.698 122 A CB 0.754 19.820 19.000 0.111 0.000 1.261 122 A HN 1.324 nan 8.150 nan 0.000 0.405 123 V N 0.005 119.868 119.914 -0.085 0.000 4.931 123 V HA -0.107 4.027 4.120 0.024 0.000 0.254 123 V C 1.377 177.372 176.094 -0.165 0.000 0.620 123 V CA 1.682 63.927 62.300 -0.091 0.000 0.715 123 V CB -2.370 29.435 31.823 -0.030 0.000 0.589 123 V HN 3.045 nan 8.190 nan 0.000 0.982 124 G N -1.383 107.278 108.800 -0.232 0.000 2.179 124 G HA2 -0.268 3.706 3.960 0.024 0.000 0.260 124 G HA3 -0.268 3.706 3.960 0.024 0.000 0.260 124 G C 0.047 174.732 174.900 -0.357 0.000 0.977 124 G CA 0.650 45.608 45.100 -0.237 0.000 0.641 124 G HN 1.189 nan 8.290 nan 0.000 0.533 125 Q N -0.943 118.486 119.800 -0.619 0.000 2.301 125 Q HA 0.728 5.083 4.340 0.024 0.000 0.267 125 Q C -1.040 174.440 176.000 -0.866 0.000 1.035 125 Q CA -0.812 54.481 55.803 -0.850 0.000 0.856 125 Q CB 1.529 29.319 28.738 -1.580 0.000 1.337 125 Q HN 0.341 nan 8.270 nan 0.000 0.450 126 Y N 0.124 120.237 120.300 -0.312 0.000 2.545 126 Y HA 0.509 5.070 4.550 0.018 0.000 0.348 126 Y C -0.654 175.435 175.900 0.316 0.000 1.002 126 Y CA -1.017 57.163 58.100 0.134 0.000 1.039 126 Y CB 1.999 40.517 38.460 0.097 0.000 1.271 126 Y HN 0.490 nan 8.280 nan 0.000 0.467 127 K N 0.742 121.471 120.400 0.549 0.000 2.557 127 K HA 0.624 4.959 4.320 0.024 0.000 0.261 127 K C -1.953 174.821 176.600 0.290 0.000 0.932 127 K CA -0.658 55.848 56.287 0.365 0.000 0.829 127 K CB 1.561 34.252 32.500 0.319 0.000 1.358 127 K HN 0.603 nan 8.250 nan 0.000 0.430 128 I N 3.018 123.706 120.570 0.196 0.000 2.496 128 I HA 0.058 4.242 4.170 0.024 0.000 0.285 128 I C 1.008 177.203 176.117 0.131 0.000 1.080 128 I CA -0.165 61.242 61.300 0.178 0.000 1.404 128 I CB 1.496 39.559 38.000 0.105 0.000 1.403 128 I HN 1.020 nan 8.210 nan 0.000 0.539 129 T N 2.727 117.355 114.554 0.123 0.000 2.990 129 T HA 0.229 4.593 4.350 0.024 0.000 0.249 129 T C 0.590 175.325 174.700 0.059 0.000 1.039 129 T CA -0.244 61.901 62.100 0.074 0.000 1.036 129 T CB 0.349 69.251 68.868 0.057 0.000 0.994 129 T HN 0.622 nan 8.240 nan 0.000 0.489 130 R N 0.213 120.754 120.500 0.068 0.000 2.604 130 R HA 0.550 4.904 4.340 0.024 0.000 0.261 130 R C -2.349 173.984 176.300 0.054 0.000 1.080 130 R CA -0.555 55.576 56.100 0.051 0.000 0.917 130 R CB 1.972 32.296 30.300 0.041 0.000 1.252 130 R HN 0.068 nan 8.270 nan 0.000 0.456 131 V N 5.936 125.876 119.914 0.042 0.000 2.481 131 V HA 0.528 4.663 4.120 0.024 0.000 0.286 131 V C 0.846 176.960 176.094 0.034 0.000 1.042 131 V CA -0.283 62.041 62.300 0.040 0.000 0.928 131 V CB 1.000 32.842 31.823 0.032 0.000 0.986 131 V HN 0.893 nan 8.190 nan 0.000 0.462 132 I N 0.000 120.591 120.570 0.035 0.000 2.984 132 I HA 0.000 4.184 4.170 0.024 0.000 0.288 132 I CA 0.000 61.318 61.300 0.030 0.000 1.566 132 I CB 0.000 38.014 38.000 0.024 0.000 1.214 132 I HN 0.000 nan 8.210 nan 0.000 0.494