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 3pgp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQLSHRPAET GDLETVAGFP QDRDELFYCY PKAIWPFSVA QLAAAIAERR DATA SEQUENCE GSTVAVHDGQ VLGFANFYQW QHGDFCALGN MMVAPAARGL GVARYLIGVM DATA SEQUENCE ENLAREQYKA RLMKISCFNA NAAGLLLYTQ LGYQPRAIAE RHDPDGRRVA DATA SEQUENCE LIQMDKPLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.233 176.300 -0.111 0.000 1.140 1 M CA 0.000 55.179 55.300 -0.201 0.000 0.988 1 M CB 0.000 32.388 32.600 -0.353 0.000 1.302 2 Q N 3.989 123.804 119.800 0.026 0.000 2.313 2 Q HA 0.684 5.014 4.340 -0.016 0.000 0.266 2 Q C -1.582 174.435 176.000 0.028 0.000 0.989 2 Q CA 0.288 56.105 55.803 0.023 0.000 0.890 2 Q CB 0.877 29.648 28.738 0.056 0.000 1.200 2 Q HN 0.697 nan 8.270 nan 0.000 0.396 3 L N 3.333 124.439 121.223 -0.196 0.000 2.388 3 L HA 0.728 5.058 4.340 -0.016 0.000 0.264 3 L C -0.079 176.635 176.870 -0.261 0.000 0.998 3 L CA -0.671 53.943 54.840 -0.376 0.000 0.817 3 L CB 2.862 44.291 42.059 -1.051 0.000 1.338 3 L HN 0.943 nan 8.230 nan 0.000 0.414 4 S N -0.553 115.117 115.700 -0.049 0.000 2.715 4 S HA 0.860 5.320 4.470 -0.016 0.000 0.307 4 S C -1.040 173.746 174.600 0.310 0.000 1.119 4 S CA -0.765 57.510 58.200 0.126 0.000 0.937 4 S CB 2.001 65.219 63.200 0.031 0.000 1.150 4 S HN 0.780 nan 8.310 nan 0.000 0.521 5 H N -1.607 117.594 119.070 0.219 0.000 2.961 5 H HA 0.882 5.430 4.556 -0.014 0.000 0.371 5 H C -0.760 174.626 175.328 0.096 0.000 1.190 5 H CA -1.065 55.090 56.048 0.178 0.000 1.138 5 H CB 1.355 31.215 29.762 0.163 0.000 1.816 5 H HN 1.037 nan 8.280 nan 0.000 0.551 6 R N 0.133 120.738 120.500 0.176 0.000 2.712 6 R HA 0.491 4.822 4.340 -0.016 0.000 0.272 6 R C -3.455 172.914 176.300 0.115 0.000 1.032 6 R CA -2.301 53.858 56.100 0.099 0.000 0.874 6 R CB 0.522 30.845 30.300 0.039 0.000 1.256 6 R HN 0.409 nan 8.270 nan 0.000 0.468 7 P HA 0.035 nan 4.420 nan 0.000 0.267 7 P C -0.518 176.825 177.300 0.073 0.000 1.200 7 P CA 0.066 63.197 63.100 0.052 0.000 0.772 7 P CB 0.584 32.303 31.700 0.031 0.000 0.855 8 A N 2.921 125.798 122.820 0.095 0.000 2.498 8 A HA 0.162 4.473 4.320 -0.016 0.000 0.239 8 A C 0.254 177.893 177.584 0.093 0.000 1.068 8 A CA 0.248 52.375 52.037 0.149 0.000 0.766 8 A CB -0.250 18.934 19.000 0.308 0.000 1.003 8 A HN 0.563 nan 8.150 nan 0.000 0.497 9 E N 0.600 120.843 120.200 0.071 0.000 2.320 9 E HA 0.354 4.695 4.350 -0.016 0.000 0.264 9 E C 0.514 177.123 176.600 0.015 0.000 0.923 9 E CA -0.621 55.801 56.400 0.037 0.000 0.796 9 E CB 1.505 31.222 29.700 0.029 0.000 1.262 9 E HN 0.616 nan 8.360 nan 0.000 0.428 10 T N 0.581 115.136 114.554 0.001 0.000 2.699 10 T HA -0.173 4.168 4.350 -0.016 0.000 0.268 10 T C 1.621 176.301 174.700 -0.033 0.000 1.036 10 T CA 1.665 63.754 62.100 -0.020 0.000 1.147 10 T CB -0.350 68.507 68.868 -0.018 0.000 0.862 10 T HN 0.724 nan 8.240 nan 0.000 0.446 11 G N 1.073 109.860 108.800 -0.021 0.000 2.534 11 G HA2 -0.126 3.824 3.960 -0.016 0.000 0.217 11 G HA3 -0.126 3.824 3.960 -0.016 0.000 0.217 11 G C 1.122 176.002 174.900 -0.033 0.000 1.128 11 G CA 0.440 45.525 45.100 -0.026 0.000 0.784 11 G HN 0.409 nan 8.290 nan 0.000 0.542 12 D N 0.607 120.991 120.400 -0.027 0.000 2.269 12 D HA -0.020 4.611 4.640 -0.016 0.000 0.208 12 D C 2.571 178.796 176.300 -0.126 0.000 0.963 12 D CA 0.131 54.108 54.000 -0.039 0.000 0.864 12 D CB 0.023 40.829 40.800 0.011 0.000 0.936 12 D HN 0.312 nan 8.370 nan 0.000 0.505 13 L N 0.895 122.035 121.223 -0.139 0.000 2.013 13 L HA -0.201 4.129 4.340 -0.016 0.000 0.212 13 L C 2.538 179.257 176.870 -0.252 0.000 1.073 13 L CA 1.393 56.102 54.840 -0.218 0.000 0.753 13 L CB -0.469 41.484 42.059 -0.177 0.000 0.890 13 L HN 0.028 nan 8.230 nan 0.000 0.432 14 E N -0.238 119.852 120.200 -0.183 0.000 2.077 14 E HA -0.213 4.127 4.350 -0.016 0.000 0.193 14 E C 2.007 178.497 176.600 -0.185 0.000 0.989 14 E CA 1.894 58.192 56.400 -0.170 0.000 0.800 14 E CB 0.067 29.701 29.700 -0.110 0.000 0.746 14 E HN 0.424 nan 8.360 nan 0.000 0.452 15 T N 0.343 114.790 114.554 -0.179 0.000 2.737 15 T HA -0.109 4.231 4.350 -0.016 0.000 0.265 15 T C 1.932 176.301 174.700 -0.551 0.000 1.038 15 T CA 1.301 63.294 62.100 -0.178 0.000 1.144 15 T CB -0.170 68.660 68.868 -0.064 0.000 0.866 15 T HN 0.029 nan 8.240 nan 0.000 0.434 16 V N 1.736 121.205 119.914 -0.742 0.000 2.427 16 V HA -0.112 3.998 4.120 -0.016 0.000 0.248 16 V C 2.817 178.496 176.094 -0.693 0.000 1.051 16 V CA 1.569 63.120 62.300 -1.249 0.000 1.048 16 V CB -1.079 30.242 31.823 -0.836 0.000 0.666 16 V HN 0.523 nan 8.190 nan 0.000 0.456 17 A N 0.377 122.960 122.820 -0.395 0.000 2.172 17 A HA 0.023 4.333 4.320 -0.016 0.000 0.216 17 A C 2.195 179.788 177.584 0.014 0.000 1.154 17 A CA 1.362 53.299 52.037 -0.167 0.000 0.701 17 A CB -0.723 18.012 19.000 -0.442 0.000 0.789 17 A HN 0.550 nan 8.150 nan 0.000 0.465 18 G N -1.786 106.984 108.800 -0.049 0.000 2.813 18 G HA2 0.113 4.063 3.960 -0.016 0.000 0.209 18 G HA3 0.113 4.063 3.960 -0.016 0.000 0.209 18 G C 1.025 176.118 174.900 0.320 0.000 1.150 18 G CA 0.301 45.471 45.100 0.116 0.000 0.785 18 G HN 0.365 nan 8.290 nan 0.000 0.535 19 F N 1.652 121.687 119.950 0.141 0.000 2.113 19 F HA 0.151 4.667 4.527 -0.017 0.000 0.297 19 F C -1.334 174.555 175.800 0.149 0.000 1.103 19 F CA -1.060 57.021 58.000 0.135 0.000 1.248 19 F CB -1.556 37.527 39.000 0.137 0.000 0.999 19 F HN 0.010 nan 8.300 nan 0.000 0.475 20 P HA 0.086 nan 4.420 nan 0.000 0.276 20 P C 0.428 177.935 177.300 0.345 0.000 1.243 20 P CA 0.238 63.505 63.100 0.277 0.000 0.768 20 P CB 0.633 32.457 31.700 0.206 0.000 0.856 21 Q N 1.630 121.568 119.800 0.230 0.000 2.424 21 Q HA 0.062 4.393 4.340 -0.016 0.000 0.204 21 Q C 0.146 176.220 176.000 0.124 0.000 0.933 21 Q CA 1.055 56.984 55.803 0.211 0.000 0.929 21 Q CB 0.046 28.851 28.738 0.112 0.000 1.037 21 Q HN 0.660 nan 8.270 nan 0.000 0.511 22 D N -3.175 117.155 120.400 -0.116 0.000 2.713 22 D HA 0.193 4.824 4.640 -0.016 0.000 0.306 22 D C 0.246 176.002 176.300 -0.908 0.000 1.299 22 D CA -0.722 52.865 54.000 -0.688 0.000 0.823 22 D CB 0.414 40.971 40.800 -0.406 0.000 1.353 22 D HN -0.292 nan 8.370 nan 0.000 0.447 23 R N -0.547 119.277 120.500 -1.127 0.000 2.120 23 R HA -0.066 4.264 4.340 -0.016 0.000 0.234 23 R C 0.639 176.696 176.300 -0.404 0.000 1.123 23 R CA 1.630 57.314 56.100 -0.694 0.000 0.975 23 R CB -0.287 29.648 30.300 -0.608 0.000 0.866 23 R HN 0.469 nan 8.270 nan 0.000 0.446 24 D N 0.437 120.560 120.400 -0.463 0.000 2.097 24 D HA -0.132 4.498 4.640 -0.016 0.000 0.197 24 D C 1.727 177.472 176.300 -0.925 0.000 0.984 24 D CA 1.166 54.788 54.000 -0.629 0.000 0.826 24 D CB -0.161 40.331 40.800 -0.513 0.000 0.973 24 D HN 0.317 nan 8.370 nan 0.000 0.460 25 E N 0.203 120.093 120.200 -0.517 0.000 2.077 25 E HA -0.161 4.180 4.350 -0.016 0.000 0.193 25 E C 2.131 178.653 176.600 -0.129 0.000 0.989 25 E CA 0.370 56.615 56.400 -0.258 0.000 0.800 25 E CB -0.112 29.585 29.700 -0.006 0.000 0.746 25 E HN 0.112 nan 8.360 nan 0.000 0.452 26 L N 0.622 121.800 121.223 -0.076 0.000 2.046 26 L HA -0.153 4.177 4.340 -0.016 0.000 0.208 26 L C 2.141 178.999 176.870 -0.021 0.000 1.077 26 L CA 1.468 56.286 54.840 -0.036 0.000 0.747 26 L CB -0.507 41.605 42.059 0.088 0.000 0.896 26 L HN 0.042 nan 8.230 nan 0.000 0.432 27 F N -0.875 118.944 119.950 -0.217 0.000 2.126 27 F HA -0.275 4.243 4.527 -0.015 0.000 0.299 27 F C 2.090 177.884 175.800 -0.012 0.000 1.096 27 F CA 1.632 59.508 58.000 -0.207 0.000 1.255 27 F CB -0.550 38.236 39.000 -0.357 0.000 0.997 27 F HN 0.167 nan 8.300 nan 0.000 0.479 28 Y N 0.005 120.287 120.300 -0.030 0.000 2.242 28 Y HA -0.164 4.381 4.550 -0.009 0.000 0.291 28 Y C 2.895 178.855 175.900 0.099 0.000 1.137 28 Y CA 0.766 58.904 58.100 0.063 0.000 1.181 28 Y CB -1.731 36.811 38.460 0.136 0.000 0.989 28 Y HN 0.372 nan 8.280 nan 0.000 0.527 29 C N -3.338 116.100 119.300 0.230 0.000 2.926 29 C HA 0.320 4.771 4.460 -0.016 0.000 0.272 29 C C 0.259 175.355 174.990 0.177 0.000 1.249 29 C CA -0.239 58.896 59.018 0.194 0.000 1.691 29 C CB -1.020 26.839 27.740 0.198 0.000 1.983 29 C HN 0.387 nan 8.230 nan 0.000 0.615 30 Y N 2.008 122.286 120.300 -0.037 0.000 2.632 30 Y HA 0.343 4.883 4.550 -0.017 0.000 0.291 30 Y C -2.494 173.370 175.900 -0.059 0.000 1.098 30 Y CA -2.726 55.340 58.100 -0.058 0.000 1.271 30 Y CB 0.474 38.858 38.460 -0.126 0.000 1.120 30 Y HN 0.053 nan 8.280 nan 0.000 0.574 31 P HA -0.084 nan 4.420 nan 0.000 0.226 31 P C 1.141 178.526 177.300 0.142 0.000 1.153 31 P CA 0.920 64.011 63.100 -0.015 0.000 0.777 31 P CB 0.437 32.048 31.700 -0.149 0.000 0.794 32 K N -0.637 119.871 120.400 0.181 0.000 2.418 32 K HA 0.287 4.597 4.320 -0.016 0.000 0.195 32 K C 1.460 178.036 176.600 -0.040 0.000 1.035 32 K CA 0.486 56.850 56.287 0.128 0.000 1.003 32 K CB -0.747 31.878 32.500 0.208 0.000 0.793 32 K HN 0.298 nan 8.250 nan 0.000 0.494 33 A N 1.143 123.758 122.820 -0.342 0.000 2.346 33 A HA 0.528 4.838 4.320 -0.016 0.000 0.252 33 A C 0.189 177.695 177.584 -0.131 0.000 1.089 33 A CA -0.267 51.490 52.037 -0.466 0.000 0.797 33 A CB 0.150 18.596 19.000 -0.923 0.000 1.047 33 A HN 0.400 nan 8.150 nan 0.000 0.494 34 I N 1.088 121.622 120.570 -0.059 0.000 2.509 34 I HA 0.305 4.465 4.170 -0.016 0.000 0.293 34 I C -0.780 175.389 176.117 0.085 0.000 1.020 34 I CA -0.811 60.508 61.300 0.032 0.000 1.088 34 I CB 1.312 39.324 38.000 0.020 0.000 1.267 34 I HN 0.877 nan 8.210 nan 0.000 0.430 35 W N 9.841 131.122 121.300 -0.032 0.000 2.216 35 W HA 0.329 4.979 4.660 -0.016 0.000 0.326 35 W C -2.369 174.149 176.519 -0.003 0.000 1.319 35 W CA -1.139 56.200 57.345 -0.011 0.000 1.213 35 W CB 0.973 30.412 29.460 -0.037 0.000 1.171 35 W HN 0.388 nan 8.180 nan 0.000 0.557 36 P HA 0.065 nan 4.420 nan 0.000 0.278 36 P C -0.662 176.313 177.300 -0.542 0.000 1.238 36 P CA -0.257 62.121 63.100 -1.203 0.000 0.794 36 P CB 0.879 32.047 31.700 -0.887 0.000 0.955 37 F N 2.178 121.662 119.950 -0.777 0.000 2.496 37 F HA 0.295 4.814 4.527 -0.014 0.000 0.344 37 F C 0.621 176.227 175.800 -0.323 0.000 1.155 37 F CA 0.264 58.031 58.000 -0.389 0.000 1.302 37 F CB 0.378 39.224 39.000 -0.256 0.000 1.159 37 F HN 0.432 nan 8.300 nan 0.000 0.595 38 S N 2.633 117.981 115.700 -0.587 0.000 2.618 38 S HA 0.482 4.943 4.470 -0.016 0.000 0.277 38 S C 0.052 174.242 174.600 -0.683 0.000 1.138 38 S CA -0.653 57.239 58.200 -0.514 0.000 0.844 38 S CB 1.302 64.320 63.200 -0.304 0.000 1.127 38 S HN 0.359 nan 8.310 nan 0.000 0.474 39 V N 1.387 121.034 119.914 -0.446 0.000 2.407 39 V HA -0.119 3.991 4.120 -0.016 0.000 0.248 39 V C 2.934 178.858 176.094 -0.283 0.000 1.055 39 V CA 2.485 64.561 62.300 -0.372 0.000 1.049 39 V CB -1.573 30.102 31.823 -0.246 0.000 0.662 39 V HN 1.012 nan 8.190 nan 0.000 0.455 40 A N -0.643 122.046 122.820 -0.219 0.000 1.902 40 A HA -0.284 4.026 4.320 -0.016 0.000 0.217 40 A C 2.189 179.710 177.584 -0.105 0.000 1.181 40 A CA 1.912 53.870 52.037 -0.132 0.000 0.623 40 A CB -0.442 18.498 19.000 -0.099 0.000 0.818 40 A HN 0.623 nan 8.150 nan 0.000 0.443 41 Q N -1.203 118.501 119.800 -0.161 0.000 2.119 41 Q HA -0.123 4.207 4.340 -0.016 0.000 0.201 41 Q C 2.080 178.153 176.000 0.121 0.000 0.972 41 Q CA 1.331 57.123 55.803 -0.018 0.000 0.847 41 Q CB -0.304 28.434 28.738 0.000 0.000 0.903 41 Q HN 0.580 nan 8.270 nan 0.000 0.433 42 L N 0.736 121.855 121.223 -0.174 0.000 2.027 42 L HA -0.070 4.261 4.340 -0.016 0.000 0.206 42 L C 2.192 179.069 176.870 0.012 0.000 1.074 42 L CA 2.025 56.847 54.840 -0.030 0.000 0.745 42 L CB -0.835 41.007 42.059 -0.361 0.000 0.898 42 L HN 0.107 nan 8.230 nan 0.000 0.433 43 A N -0.448 122.340 122.820 -0.055 0.000 1.940 43 A HA -0.136 4.175 4.320 -0.016 0.000 0.219 43 A C 2.430 180.043 177.584 0.048 0.000 1.176 43 A CA 1.884 53.914 52.037 -0.011 0.000 0.631 43 A CB -1.136 17.841 19.000 -0.039 0.000 0.814 43 A HN 0.592 nan 8.150 nan 0.000 0.446 44 A N -0.284 122.581 122.820 0.075 0.000 1.930 44 A HA 0.225 4.536 4.320 -0.016 0.000 0.217 44 A C 2.494 180.165 177.584 0.146 0.000 1.175 44 A CA 1.880 53.982 52.037 0.108 0.000 0.627 44 A CB -0.944 18.129 19.000 0.121 0.000 0.815 44 A HN 1.005 nan 8.150 nan 0.000 0.443 45 A N 0.185 123.119 122.820 0.188 0.000 1.877 45 A HA -0.097 4.214 4.320 -0.016 0.000 0.216 45 A C 2.106 179.763 177.584 0.121 0.000 1.186 45 A CA 1.518 53.632 52.037 0.127 0.000 0.620 45 A CB -0.667 18.316 19.000 -0.030 0.000 0.822 45 A HN 0.484 nan 8.150 nan 0.000 0.443 46 I N -0.080 120.570 120.570 0.134 0.000 2.151 46 I HA -0.339 3.821 4.170 -0.016 0.000 0.243 46 I C 2.906 179.080 176.117 0.094 0.000 1.080 46 I CA 1.255 62.635 61.300 0.132 0.000 1.339 46 I CB -0.332 37.752 38.000 0.139 0.000 1.039 46 I HN 0.369 nan 8.210 nan 0.000 0.409 47 A N -0.077 122.796 122.820 0.089 0.000 2.070 47 A HA -0.183 4.128 4.320 -0.016 0.000 0.220 47 A C 2.068 179.716 177.584 0.107 0.000 1.159 47 A CA 1.505 53.590 52.037 0.080 0.000 0.656 47 A CB -0.443 18.600 19.000 0.071 0.000 0.800 47 A HN 0.500 nan 8.150 nan 0.000 0.453 48 E N -1.156 119.128 120.200 0.140 0.000 2.474 48 E HA 0.096 4.436 4.350 -0.016 0.000 0.195 48 E C 0.618 177.396 176.600 0.296 0.000 1.039 48 E CA -0.134 56.385 56.400 0.198 0.000 0.881 48 E CB 0.358 30.170 29.700 0.186 0.000 0.970 48 E HN 0.496 nan 8.360 nan 0.000 0.486 49 R N -0.030 120.590 120.500 0.200 0.000 3.006 49 R HA 0.501 4.831 4.340 -0.016 0.000 0.235 49 R C -0.204 175.988 176.300 -0.180 0.000 1.362 49 R CA -0.865 55.344 56.100 0.181 0.000 1.067 49 R CB 1.185 31.597 30.300 0.187 0.000 1.396 49 R HN -0.177 nan 8.270 nan 0.000 0.504 50 R N -0.794 119.499 120.500 -0.346 0.000 2.795 50 R HA 0.349 4.679 4.340 -0.016 0.000 0.275 50 R C -0.075 176.086 176.300 -0.232 0.000 0.981 50 R CA -0.359 55.487 56.100 -0.423 0.000 0.917 50 R CB 1.672 31.447 30.300 -0.875 0.000 1.202 50 R HN 0.922 nan 8.270 nan 0.000 0.469 51 G N 0.939 109.632 108.800 -0.179 0.000 2.176 51 G HA2 -0.280 3.670 3.960 -0.016 0.000 0.252 51 G HA3 -0.280 3.670 3.960 -0.016 0.000 0.252 51 G C -0.307 174.381 174.900 -0.355 0.000 1.024 51 G CA 0.426 45.373 45.100 -0.255 0.000 0.755 51 G HN 0.419 nan 8.290 nan 0.000 0.507 52 S N 0.731 116.284 115.700 -0.245 0.000 2.481 52 S HA 0.531 4.992 4.470 -0.016 0.000 0.282 52 S C 0.516 174.966 174.600 -0.249 0.000 1.243 52 S CA 0.688 58.703 58.200 -0.310 0.000 1.078 52 S CB 0.979 64.161 63.200 -0.030 0.000 0.916 52 S HN 0.510 nan 8.310 nan 0.000 0.495 53 T N 2.851 117.163 114.554 -0.402 0.000 2.916 53 T HA 0.528 4.869 4.350 -0.016 0.000 0.298 53 T C -0.225 174.422 174.700 -0.088 0.000 1.031 53 T CA -0.744 61.251 62.100 -0.175 0.000 0.993 53 T CB 1.443 70.190 68.868 -0.202 0.000 1.045 53 T HN 0.465 nan 8.240 nan 0.000 0.454 54 V N 0.089 120.069 119.914 0.110 0.000 2.630 54 V HA 1.002 5.112 4.120 -0.016 0.000 0.305 54 V C -0.047 176.190 176.094 0.237 0.000 1.046 54 V CA -1.265 61.166 62.300 0.219 0.000 0.934 54 V CB 1.206 33.182 31.823 0.256 0.000 1.003 54 V HN 1.079 nan 8.190 nan 0.000 0.451 55 A N 3.469 126.453 122.820 0.273 0.000 2.292 55 A HA 0.839 5.149 4.320 -0.016 0.000 0.319 55 A C -0.510 177.207 177.584 0.221 0.000 1.206 55 A CA -0.598 51.621 52.037 0.303 0.000 0.835 55 A CB 1.195 20.397 19.000 0.337 0.000 1.164 55 A HN 1.208 nan 8.150 nan 0.000 0.505 56 V N 2.594 122.611 119.914 0.172 0.000 2.604 56 V HA 0.526 4.637 4.120 -0.016 0.000 0.305 56 V C -0.710 175.450 176.094 0.111 0.000 1.043 56 V CA -0.445 61.934 62.300 0.131 0.000 0.888 56 V CB 1.751 33.633 31.823 0.099 0.000 0.995 56 V HN 1.064 nan 8.190 nan 0.000 0.429 57 H N 2.184 121.254 119.070 0.001 0.000 2.877 57 H HA 0.467 5.014 4.556 -0.015 0.000 0.347 57 H C -0.429 174.894 175.328 -0.008 0.000 1.042 57 H CA -0.359 55.672 56.048 -0.029 0.000 1.276 57 H CB 1.445 31.178 29.762 -0.047 0.000 1.681 57 H HN 0.675 nan 8.280 nan 0.000 0.521 58 D N 3.955 124.026 120.400 -0.548 0.000 2.686 58 D HA -0.152 4.479 4.640 -0.016 0.000 0.235 58 D C 1.174 177.381 176.300 -0.156 0.000 1.160 58 D CA 2.263 56.015 54.000 -0.412 0.000 0.645 58 D CB -1.192 39.267 40.800 -0.568 0.000 1.039 58 D HN 1.162 nan 8.370 nan 0.000 0.423 59 G N -1.060 107.688 108.800 -0.087 0.000 2.155 59 G HA2 -0.342 3.609 3.960 -0.016 0.000 0.257 59 G HA3 -0.342 3.609 3.960 -0.016 0.000 0.257 59 G C 0.044 174.954 174.900 0.017 0.000 0.983 59 G CA 0.396 45.481 45.100 -0.024 0.000 0.676 59 G HN 0.402 nan 8.290 nan 0.000 0.528 60 Q N -0.250 119.575 119.800 0.041 0.000 2.333 60 Q HA 0.553 4.884 4.340 -0.016 0.000 0.267 60 Q C 0.171 176.253 176.000 0.137 0.000 1.012 60 Q CA -0.745 55.112 55.803 0.091 0.000 0.824 60 Q CB 2.153 30.951 28.738 0.100 0.000 1.290 60 Q HN 0.199 nan 8.270 nan 0.000 0.449 61 V N 5.035 125.052 119.914 0.172 0.000 2.421 61 V HA 0.034 4.144 4.120 -0.016 0.000 0.271 61 V C 1.211 177.525 176.094 0.367 0.000 1.031 61 V CA 0.557 63.006 62.300 0.249 0.000 1.032 61 V CB -0.175 31.789 31.823 0.235 0.000 1.009 61 V HN 0.679 nan 8.190 nan 0.000 0.477 62 L N 4.195 125.582 121.223 0.273 0.000 2.672 62 L HA 0.505 4.835 4.340 -0.016 0.000 0.236 62 L C 1.018 177.897 176.870 0.016 0.000 1.092 62 L CA 0.412 55.302 54.840 0.084 0.000 0.887 62 L CB 0.468 42.538 42.059 0.020 0.000 1.168 62 L HN 0.743 nan 8.230 nan 0.000 0.502 63 G N -0.517 108.470 108.800 0.311 0.000 2.704 63 G HA2 0.527 4.478 3.960 -0.016 0.000 0.293 63 G HA3 0.527 4.478 3.960 -0.016 0.000 0.293 63 G C -2.242 172.967 174.900 0.516 0.000 1.421 63 G CA -0.271 45.045 45.100 0.359 0.000 0.870 63 G HN -0.188 nan 8.290 nan 0.000 0.492 64 F N 0.612 120.745 119.950 0.306 0.000 2.608 64 F HA 0.816 5.333 4.527 -0.016 0.000 0.309 64 F C -0.422 175.458 175.800 0.133 0.000 1.103 64 F CA -0.225 57.895 58.000 0.200 0.000 0.954 64 F CB 2.168 41.290 39.000 0.203 0.000 1.267 64 F HN 1.010 nan 8.300 nan 0.000 0.444 65 A N 3.739 126.158 122.820 -0.669 0.000 2.599 65 A HA 0.800 5.110 4.320 -0.016 0.000 0.290 65 A C -1.850 175.278 177.584 -0.761 0.000 1.101 65 A CA -0.552 51.191 52.037 -0.491 0.000 0.674 65 A CB 1.818 20.690 19.000 -0.212 0.000 1.277 65 A HN 1.112 nan 8.150 nan 0.000 0.419 66 N N -1.529 116.904 118.700 -0.445 0.000 3.277 66 N HA 0.720 5.450 4.740 -0.016 0.000 0.278 66 N C -1.605 173.751 175.510 -0.256 0.000 1.544 66 N CA -0.714 52.071 53.050 -0.442 0.000 0.869 66 N CB 0.299 38.629 38.487 -0.262 0.000 1.584 66 N HN 0.302 nan 8.380 nan 0.000 0.564 67 F N 0.571 120.489 119.950 -0.052 0.000 2.436 67 F HA 0.369 4.886 4.527 -0.017 0.000 0.340 67 F C 0.521 176.431 175.800 0.184 0.000 1.113 67 F CA -1.032 56.955 58.000 -0.022 0.000 1.022 67 F CB 1.010 39.936 39.000 -0.122 0.000 1.128 67 F HN 0.685 nan 8.300 nan 0.000 0.466 68 Y N -1.015 119.497 120.300 0.354 0.000 2.449 68 Y HA 0.490 5.027 4.550 -0.021 0.000 0.254 68 Y C -0.238 175.788 175.900 0.210 0.000 1.140 68 Y CA -0.338 57.953 58.100 0.318 0.000 1.272 68 Y CB -0.022 38.529 38.460 0.152 0.000 1.114 68 Y HN 0.466 nan 8.280 nan 0.000 0.525 69 Q N 0.649 120.345 119.800 -0.174 0.000 2.389 69 Q HA 0.455 4.786 4.340 -0.016 0.000 0.277 69 Q C -1.979 173.828 176.000 -0.321 0.000 1.082 69 Q CA -0.918 54.663 55.803 -0.369 0.000 0.810 69 Q CB 2.380 30.951 28.738 -0.279 0.000 1.374 69 Q HN 0.446 nan 8.270 nan 0.000 0.422 70 W N 0.376 121.352 121.300 -0.541 0.000 3.439 70 W HA 0.575 5.225 4.660 -0.017 0.000 0.323 70 W C -1.579 174.598 176.519 -0.570 0.000 1.174 70 W CA -0.639 56.267 57.345 -0.731 0.000 1.224 70 W CB 1.192 30.149 29.460 -0.837 0.000 1.348 70 W HN 0.239 nan 8.180 nan 0.000 0.498 71 Q N 3.390 122.856 119.800 -0.556 0.000 2.295 71 Q HA 0.098 4.428 4.340 -0.016 0.000 0.259 71 Q C -1.167 174.750 176.000 -0.139 0.000 0.966 71 Q CA -0.943 54.624 55.803 -0.394 0.000 0.763 71 Q CB 1.888 30.241 28.738 -0.641 0.000 1.283 71 Q HN 0.855 nan 8.270 nan 0.000 0.445 72 H N 0.579 119.644 119.070 -0.008 0.000 3.034 72 H HA 0.205 4.752 4.556 -0.015 0.000 0.324 72 H C 1.404 176.732 175.328 0.001 0.000 1.015 72 H CA 2.626 58.707 56.048 0.055 0.000 1.429 72 H CB 0.523 30.326 29.762 0.068 0.000 1.429 72 H HN 0.943 nan 8.280 nan 0.000 0.585 73 G N 3.589 112.197 108.800 -0.320 0.000 2.162 73 G HA2 -0.329 3.621 3.960 -0.016 0.000 0.260 73 G HA3 -0.329 3.621 3.960 -0.016 0.000 0.260 73 G C 0.697 175.555 174.900 -0.070 0.000 0.976 73 G CA 0.825 45.819 45.100 -0.175 0.000 0.655 73 G HN 0.707 nan 8.290 nan 0.000 0.533 74 D N -0.762 119.598 120.400 -0.067 0.000 3.106 74 D HA 0.476 5.106 4.640 -0.016 0.000 0.216 74 D C 0.532 176.887 176.300 0.092 0.000 1.540 74 D CA 1.298 55.315 54.000 0.028 0.000 1.389 74 D CB 0.376 41.212 40.800 0.059 0.000 1.080 74 D HN 0.775 nan 8.370 nan 0.000 0.270 75 F N -0.558 119.318 119.950 -0.122 0.000 2.713 75 F HA 0.660 5.186 4.527 -0.002 0.000 0.311 75 F C -1.375 174.270 175.800 -0.259 0.000 1.141 75 F CA -1.423 56.476 58.000 -0.168 0.000 0.939 75 F CB 1.063 39.973 39.000 -0.151 0.000 1.325 75 F HN 0.051 nan 8.300 nan 0.000 0.453 76 C N 1.490 120.638 119.300 -0.253 0.000 2.779 76 C HA 0.956 5.406 4.460 -0.016 0.000 0.314 76 C C -0.188 174.710 174.990 -0.153 0.000 1.231 76 C CA -0.465 58.233 59.018 -0.532 0.000 1.652 76 C CB 1.373 28.367 27.740 -1.243 0.000 2.198 76 C HN 1.109 nan 8.230 nan 0.000 0.483 77 A N 1.874 124.542 122.820 -0.254 0.000 2.291 77 A HA 0.688 4.998 4.320 -0.016 0.000 0.311 77 A C -0.934 176.478 177.584 -0.286 0.000 1.224 77 A CA -0.286 51.566 52.037 -0.309 0.000 0.821 77 A CB 0.537 19.147 19.000 -0.649 0.000 1.172 77 A HN 0.964 nan 8.150 nan 0.000 0.494 78 L N 3.450 124.675 121.223 0.004 0.000 2.290 78 L HA 0.708 5.038 4.340 -0.016 0.000 0.284 78 L C 0.488 177.512 176.870 0.256 0.000 1.078 78 L CA 0.198 55.154 54.840 0.193 0.000 0.815 78 L CB 1.054 43.218 42.059 0.176 0.000 1.162 78 L HN 0.806 nan 8.230 nan 0.000 0.435 79 G N 2.055 111.062 108.800 0.345 0.000 2.866 79 G HA2 0.214 4.164 3.960 -0.016 0.000 0.289 79 G HA3 0.214 4.164 3.960 -0.016 0.000 0.289 79 G C -0.432 174.577 174.900 0.181 0.000 1.396 79 G CA -0.660 44.640 45.100 0.334 0.000 0.848 79 G HN 0.758 nan 8.290 nan 0.000 0.515 80 N N -1.458 117.328 118.700 0.143 0.000 2.725 80 N HA -0.194 4.536 4.740 -0.016 0.000 0.249 80 N C 0.296 175.973 175.510 0.279 0.000 1.103 80 N CA 0.549 53.717 53.050 0.197 0.000 0.707 80 N CB -0.746 37.907 38.487 0.277 0.000 1.043 80 N HN 0.496 nan 8.380 nan 0.000 0.553 81 M N 1.979 121.713 119.600 0.223 0.000 2.194 81 M HA 0.286 4.756 4.480 -0.016 0.000 0.347 81 M C -0.147 176.307 176.300 0.256 0.000 1.439 81 M CA 0.379 55.809 55.300 0.217 0.000 1.131 81 M CB 0.308 33.032 32.600 0.206 0.000 1.733 81 M HN 0.207 nan 8.290 nan 0.000 0.467 82 M N 4.233 124.026 119.600 0.321 0.000 2.413 82 M HA 0.778 5.249 4.480 -0.016 0.000 0.287 82 M C -1.879 174.612 176.300 0.318 0.000 1.186 82 M CA -0.959 54.545 55.300 0.341 0.000 0.927 82 M CB 1.824 34.684 32.600 0.433 0.000 1.715 82 M HN 0.266 nan 8.290 nan 0.000 0.478 83 V N 1.751 121.702 119.914 0.062 0.000 2.789 83 V HA 0.807 4.917 4.120 -0.016 0.000 0.311 83 V C 0.257 175.945 176.094 -0.677 0.000 1.073 83 V CA -0.814 61.323 62.300 -0.271 0.000 0.921 83 V CB 2.042 33.796 31.823 -0.115 0.000 1.009 83 V HN 1.087 nan 8.190 nan 0.000 0.426 84 A N 5.441 127.508 122.820 -1.256 0.000 2.565 84 A HA 0.321 4.631 4.320 -0.016 0.000 0.237 84 A C -1.531 175.866 177.584 -0.312 0.000 1.053 84 A CA -0.374 51.106 52.037 -0.929 0.000 0.755 84 A CB -0.173 18.458 19.000 -0.615 0.000 0.980 84 A HN 0.723 nan 8.150 nan 0.000 0.506 85 P HA -0.118 nan 4.420 nan 0.000 0.218 85 P C 1.398 178.675 177.300 -0.039 0.000 1.149 85 P CA 1.992 65.067 63.100 -0.042 0.000 0.817 85 P CB 0.162 31.877 31.700 0.026 0.000 0.785 86 A N -0.657 122.142 122.820 -0.035 0.000 2.209 86 A HA 0.216 4.527 4.320 -0.016 0.000 0.212 86 A C 1.816 179.377 177.584 -0.039 0.000 1.158 86 A CA 1.319 53.344 52.037 -0.020 0.000 0.742 86 A CB -0.898 18.104 19.000 0.003 0.000 0.790 86 A HN 0.192 nan 8.150 nan 0.000 0.472 87 A N -0.652 122.122 122.820 -0.076 0.000 2.594 87 A HA 0.410 4.720 4.320 -0.016 0.000 0.287 87 A C 0.653 178.183 177.584 -0.091 0.000 1.227 87 A CA -0.523 51.463 52.037 -0.086 0.000 0.952 87 A CB 0.076 19.015 19.000 -0.103 0.000 1.161 87 A HN 0.388 nan 8.150 nan 0.000 0.524 88 R N -0.742 119.714 120.500 -0.073 0.000 2.539 88 R HA 0.437 4.768 4.340 -0.016 0.000 0.275 88 R C 1.165 177.437 176.300 -0.046 0.000 1.077 88 R CA 0.860 56.925 56.100 -0.058 0.000 1.097 88 R CB 0.474 30.750 30.300 -0.041 0.000 1.018 88 R HN 0.711 nan 8.270 nan 0.000 0.483 89 G N 1.693 110.467 108.800 -0.043 0.000 2.147 89 G HA2 -0.240 3.711 3.960 -0.016 0.000 0.244 89 G HA3 -0.240 3.711 3.960 -0.016 0.000 0.244 89 G C 0.297 175.170 174.900 -0.044 0.000 1.005 89 G CA -0.028 45.049 45.100 -0.038 0.000 0.713 89 G HN 0.540 nan 8.290 nan 0.000 0.515 90 L N -0.672 120.516 121.223 -0.058 0.000 2.808 90 L HA 0.485 4.816 4.340 -0.016 0.000 0.246 90 L C 1.955 178.783 176.870 -0.070 0.000 1.153 90 L CA 0.489 55.284 54.840 -0.075 0.000 0.956 90 L CB 0.380 42.372 42.059 -0.111 0.000 1.270 90 L HN 0.944 nan 8.230 nan 0.000 0.528 91 G N -0.274 108.499 108.800 -0.044 0.000 2.159 91 G HA2 -0.267 3.684 3.960 -0.016 0.000 0.227 91 G HA3 -0.267 3.684 3.960 -0.016 0.000 0.227 91 G C 0.672 175.583 174.900 0.019 0.000 0.986 91 G CA 0.315 45.406 45.100 -0.015 0.000 0.651 91 G HN 0.044 nan 8.290 nan 0.000 0.523 92 V N 0.794 120.707 119.914 -0.002 0.000 2.295 92 V HA -0.022 4.089 4.120 -0.016 0.000 0.246 92 V C 3.231 179.386 176.094 0.102 0.000 1.049 92 V CA 3.129 65.458 62.300 0.048 0.000 1.024 92 V CB -1.104 30.719 31.823 0.001 0.000 0.648 92 V HN 0.935 nan 8.190 nan 0.000 0.447 93 A N 0.106 122.947 122.820 0.034 0.000 1.902 93 A HA -0.251 4.059 4.320 -0.016 0.000 0.217 93 A C 2.425 180.009 177.584 -0.001 0.000 1.181 93 A CA 2.028 54.069 52.037 0.008 0.000 0.623 93 A CB -0.616 18.354 19.000 -0.051 0.000 0.818 93 A HN 0.486 nan 8.150 nan 0.000 0.443 94 R N -1.785 118.717 120.500 0.003 0.000 2.091 94 R HA -0.234 4.097 4.340 -0.016 0.000 0.238 94 R C 2.085 178.423 176.300 0.063 0.000 1.136 94 R CA 2.209 58.318 56.100 0.016 0.000 0.959 94 R CB -0.571 29.744 30.300 0.025 0.000 0.856 94 R HN 0.632 nan 8.270 nan 0.000 0.437 95 Y N 0.787 121.080 120.300 -0.011 0.000 2.114 95 Y HA -0.222 4.319 4.550 -0.015 0.000 0.284 95 Y C 1.970 177.867 175.900 -0.005 0.000 1.143 95 Y CA 1.636 59.738 58.100 0.003 0.000 1.135 95 Y CB -0.500 37.968 38.460 0.013 0.000 0.980 95 Y HN 0.137 nan 8.280 nan 0.000 0.499 96 L N 0.485 121.687 121.223 -0.034 0.000 2.083 96 L HA -0.172 4.158 4.340 -0.016 0.000 0.209 96 L C 2.197 178.972 176.870 -0.157 0.000 1.083 96 L CA 1.625 56.376 54.840 -0.148 0.000 0.752 96 L CB -0.791 41.281 42.059 0.023 0.000 0.899 96 L HN 0.410 nan 8.230 nan 0.000 0.433 97 I N -1.034 119.497 120.570 -0.065 0.000 2.226 97 I HA -0.214 3.947 4.170 -0.016 0.000 0.245 97 I C 2.438 178.547 176.117 -0.013 0.000 1.100 97 I CA 1.261 62.564 61.300 0.005 0.000 1.374 97 I CB -0.994 37.041 38.000 0.058 0.000 1.057 97 I HN 0.379 nan 8.210 nan 0.000 0.413 98 G N 0.419 109.176 108.800 -0.072 0.000 2.418 98 G HA2 -0.187 3.763 3.960 -0.016 0.000 0.217 98 G HA3 -0.187 3.763 3.960 -0.016 0.000 0.217 98 G C 1.712 176.512 174.900 -0.167 0.000 1.158 98 G CA 0.854 45.902 45.100 -0.087 0.000 0.771 98 G HN 0.244 nan 8.290 nan 0.000 0.545 99 V N 1.219 120.929 119.914 -0.340 0.000 2.343 99 V HA -0.164 3.947 4.120 -0.016 0.000 0.247 99 V C 2.936 178.880 176.094 -0.249 0.000 1.051 99 V CA 1.698 63.740 62.300 -0.430 0.000 1.036 99 V CB -0.300 31.075 31.823 -0.747 0.000 0.654 99 V HN 0.284 nan 8.190 nan 0.000 0.451 100 M N -0.668 118.830 119.600 -0.170 0.000 2.200 100 M HA -0.102 4.368 4.480 -0.016 0.000 0.265 100 M C 2.108 178.506 176.300 0.164 0.000 1.066 100 M CA 1.382 56.653 55.300 -0.049 0.000 1.127 100 M CB -1.167 31.382 32.600 -0.086 0.000 1.379 100 M HN 0.442 nan 8.290 nan 0.000 0.420 101 E N 0.375 120.640 120.200 0.108 0.000 2.077 101 E HA -0.187 4.154 4.350 -0.016 0.000 0.193 101 E C 1.847 178.495 176.600 0.080 0.000 0.989 101 E CA 1.029 57.499 56.400 0.117 0.000 0.800 101 E CB -0.135 29.619 29.700 0.089 0.000 0.746 101 E HN 0.482 nan 8.360 nan 0.000 0.452 102 N N 0.788 119.505 118.700 0.029 0.000 2.120 102 N HA -0.147 4.584 4.740 -0.016 0.000 0.188 102 N C 1.844 177.389 175.510 0.059 0.000 1.024 102 N CA 0.686 53.746 53.050 0.018 0.000 0.852 102 N CB -0.300 38.173 38.487 -0.023 0.000 1.003 102 N HN 0.088 nan 8.380 nan 0.000 0.424 103 L N 1.178 122.456 121.223 0.093 0.000 2.056 103 L HA 0.009 4.340 4.340 -0.016 0.000 0.207 103 L C 2.096 179.151 176.870 0.309 0.000 1.078 103 L CA 1.423 56.369 54.840 0.177 0.000 0.749 103 L CB -0.943 41.238 42.059 0.203 0.000 0.901 103 L HN 0.119 nan 8.230 nan 0.000 0.433 104 A N -0.347 122.676 122.820 0.339 0.000 1.883 104 A HA -0.252 4.059 4.320 -0.016 0.000 0.217 104 A C 2.452 180.097 177.584 0.101 0.000 1.186 104 A CA 2.020 54.162 52.037 0.174 0.000 0.624 104 A CB -0.567 18.431 19.000 -0.003 0.000 0.822 104 A HN 0.498 nan 8.150 nan 0.000 0.444 105 R N -0.625 119.912 120.500 0.062 0.000 2.070 105 R HA -0.126 4.205 4.340 -0.016 0.000 0.233 105 R C 2.234 178.534 176.300 -0.001 0.000 1.137 105 R CA 1.792 57.899 56.100 0.012 0.000 0.945 105 R CB -0.318 29.987 30.300 0.008 0.000 0.845 105 R HN 0.710 nan 8.270 nan 0.000 0.430 106 E N -0.457 119.753 120.200 0.016 0.000 2.051 106 E HA -0.159 4.181 4.350 -0.016 0.000 0.189 106 E C 2.084 178.655 176.600 -0.048 0.000 0.979 106 E CA 0.966 57.360 56.400 -0.010 0.000 0.803 106 E CB 0.033 29.735 29.700 0.003 0.000 0.761 106 E HN 0.091 nan 8.360 nan 0.000 0.451 107 Q N -0.539 119.215 119.800 -0.076 0.000 2.204 107 Q HA -0.047 4.284 4.340 -0.016 0.000 0.198 107 Q C 1.148 176.892 176.000 -0.426 0.000 0.946 107 Q CA 0.927 56.573 55.803 -0.261 0.000 0.859 107 Q CB -0.091 28.435 28.738 -0.355 0.000 0.946 107 Q HN 0.546 nan 8.270 nan 0.000 0.474 108 Y N 0.241 120.519 120.300 -0.037 0.000 2.444 108 Y HA 0.419 4.960 4.550 -0.014 0.000 0.249 108 Y C 0.646 176.324 175.900 -0.369 0.000 1.134 108 Y CA -0.110 57.924 58.100 -0.110 0.000 1.261 108 Y CB 0.903 39.280 38.460 -0.139 0.000 1.143 108 Y HN 0.035 nan 8.280 nan 0.000 0.523 109 K N -0.320 119.955 120.400 -0.208 0.000 3.035 109 K HA -0.199 4.112 4.320 -0.016 0.000 0.262 109 K C 0.093 176.588 176.600 -0.176 0.000 1.024 109 K CA 0.797 56.939 56.287 -0.243 0.000 0.748 109 K CB -1.997 30.253 32.500 -0.418 0.000 1.247 109 K HN 0.329 nan 8.250 nan 0.000 0.482 110 A N 0.579 123.341 122.820 -0.096 0.000 2.425 110 A HA 0.370 4.680 4.320 -0.016 0.000 0.249 110 A C 1.218 178.773 177.584 -0.048 0.000 1.084 110 A CA -0.024 51.967 52.037 -0.077 0.000 0.781 110 A CB 0.412 19.358 19.000 -0.089 0.000 1.019 110 A HN 0.287 nan 8.150 nan 0.000 0.490 111 R N -0.296 120.188 120.500 -0.027 0.000 2.290 111 R HA 0.387 4.718 4.340 -0.016 0.000 0.197 111 R C -0.474 175.814 176.300 -0.019 0.000 0.913 111 R CA 0.384 56.471 56.100 -0.022 0.000 1.040 111 R CB -0.048 30.243 30.300 -0.015 0.000 0.992 111 R HN 0.604 nan 8.270 nan 0.000 0.500 112 L N -0.595 120.630 121.223 0.003 0.000 2.505 112 L HA 0.524 4.855 4.340 -0.016 0.000 0.259 112 L C -1.697 175.190 176.870 0.028 0.000 0.952 112 L CA -0.834 54.004 54.840 -0.005 0.000 0.840 112 L CB 1.889 43.947 42.059 -0.001 0.000 1.358 112 L HN -0.089 nan 8.230 nan 0.000 0.409 113 M N 3.785 123.393 119.600 0.013 0.000 2.268 113 M HA 0.532 5.002 4.480 -0.016 0.000 0.344 113 M C -1.274 175.095 176.300 0.115 0.000 1.106 113 M CA 0.030 55.385 55.300 0.092 0.000 1.010 113 M CB 1.130 33.849 32.600 0.199 0.000 1.649 113 M HN 0.437 nan 8.290 nan 0.000 0.443 114 K N 4.403 124.843 120.400 0.066 0.000 2.156 114 K HA 0.769 5.080 4.320 -0.016 0.000 0.254 114 K C -1.365 175.206 176.600 -0.048 0.000 0.950 114 K CA -0.672 55.608 56.287 -0.011 0.000 0.849 114 K CB 1.677 34.100 32.500 -0.127 0.000 1.100 114 K HN 0.544 nan 8.250 nan 0.000 0.434 115 I N 0.207 120.700 120.570 -0.128 0.000 2.994 115 I HA 0.247 4.407 4.170 -0.016 0.000 0.306 115 I C -0.865 175.115 176.117 -0.227 0.000 1.195 115 I CA -0.393 60.740 61.300 -0.278 0.000 1.001 115 I CB 2.483 40.001 38.000 -0.802 0.000 1.244 115 I HN 0.418 nan 8.210 nan 0.000 0.437 116 S N 1.835 117.418 115.700 -0.195 0.000 2.557 116 S HA 0.630 5.091 4.470 -0.016 0.000 0.291 116 S C -1.498 172.930 174.600 -0.286 0.000 1.116 116 S CA -0.533 57.532 58.200 -0.225 0.000 0.992 116 S CB 1.822 64.899 63.200 -0.204 0.000 1.028 116 S HN 0.700 nan 8.310 nan 0.000 0.484 117 C N 3.941 123.065 119.300 -0.293 0.000 2.441 117 C HA 0.697 5.147 4.460 -0.016 0.000 0.318 117 C C -0.737 174.073 174.990 -0.301 0.000 1.222 117 C CA -0.990 57.887 59.018 -0.235 0.000 1.474 117 C CB -0.533 27.145 27.740 -0.103 0.000 2.125 117 C HN 0.826 nan 8.230 nan 0.000 0.479 118 F N 5.561 125.443 119.950 -0.113 0.000 2.506 118 F HA 0.191 4.715 4.527 -0.005 0.000 0.351 118 F C 2.139 177.867 175.800 -0.119 0.000 1.136 118 F CA 0.375 58.329 58.000 -0.076 0.000 1.298 118 F CB 0.677 39.689 39.000 0.019 0.000 1.145 118 F HN 0.738 nan 8.300 nan 0.000 0.593 119 N N 1.805 120.592 118.700 0.145 0.000 2.149 119 N HA -0.225 4.505 4.740 -0.016 0.000 0.188 119 N C 1.505 177.017 175.510 0.002 0.000 1.019 119 N CA 1.490 54.569 53.050 0.049 0.000 0.857 119 N CB -0.523 38.003 38.487 0.065 0.000 0.997 119 N HN 0.617 nan 8.380 nan 0.000 0.426 120 A N 0.541 123.371 122.820 0.018 0.000 2.168 120 A HA -0.064 4.247 4.320 -0.016 0.000 0.215 120 A C 1.194 178.637 177.584 -0.235 0.000 1.152 120 A CA 0.390 52.414 52.037 -0.022 0.000 0.716 120 A CB -0.550 18.541 19.000 0.152 0.000 0.794 120 A HN 0.339 nan 8.150 nan 0.000 0.465 121 N N 0.726 119.125 118.700 -0.501 0.000 3.124 121 N HA 0.390 5.120 4.740 -0.016 0.000 0.284 121 N C 0.997 176.381 175.510 -0.212 0.000 1.209 121 N CA 0.454 53.130 53.050 -0.623 0.000 1.149 121 N CB 0.165 38.153 38.487 -0.833 0.000 1.434 121 N HN 0.226 nan 8.380 nan 0.000 0.529 122 A N 2.356 125.108 122.820 -0.112 0.000 1.908 122 A HA -0.132 4.179 4.320 -0.016 0.000 0.218 122 A C 2.182 179.743 177.584 -0.037 0.000 1.181 122 A CA 1.839 53.846 52.037 -0.050 0.000 0.627 122 A CB -0.838 18.151 19.000 -0.020 0.000 0.818 122 A HN 0.588 nan 8.150 nan 0.000 0.445 123 A N -0.584 122.218 122.820 -0.029 0.000 1.902 123 A HA 0.108 4.418 4.320 -0.016 0.000 0.217 123 A C 2.417 179.976 177.584 -0.041 0.000 1.181 123 A CA 2.009 54.032 52.037 -0.022 0.000 0.623 123 A CB -1.376 17.625 19.000 0.003 0.000 0.818 123 A HN 0.737 nan 8.150 nan 0.000 0.443 124 G N -0.187 108.595 108.800 -0.030 0.000 2.404 124 G HA2 -0.138 3.812 3.960 -0.016 0.000 0.215 124 G HA3 -0.138 3.812 3.960 -0.016 0.000 0.215 124 G C 1.559 176.490 174.900 0.051 0.000 1.174 124 G CA 1.006 46.110 45.100 0.006 0.000 0.780 124 G HN 0.428 nan 8.290 nan 0.000 0.537 125 L N -0.050 121.188 121.223 0.026 0.000 2.042 125 L HA -0.042 4.289 4.340 -0.016 0.000 0.210 125 L C 2.888 179.779 176.870 0.035 0.000 1.076 125 L CA 0.691 55.557 54.840 0.044 0.000 0.749 125 L CB -0.381 41.680 42.059 0.004 0.000 0.893 125 L HN 0.176 nan 8.230 nan 0.000 0.432 126 L N -0.952 120.269 121.223 -0.004 0.000 2.109 126 L HA -0.196 4.134 4.340 -0.016 0.000 0.207 126 L C 2.514 179.359 176.870 -0.042 0.000 1.086 126 L CA 0.476 55.309 54.840 -0.011 0.000 0.760 126 L CB -0.430 41.618 42.059 -0.018 0.000 0.910 126 L HN 0.253 nan 8.230 nan 0.000 0.437 127 L N -0.674 120.479 121.223 -0.117 0.000 1.989 127 L HA -0.256 4.075 4.340 -0.016 0.000 0.211 127 L C 2.414 179.123 176.870 -0.268 0.000 1.071 127 L CA 2.066 56.756 54.840 -0.250 0.000 0.749 127 L CB -0.734 41.060 42.059 -0.440 0.000 0.890 127 L HN 0.084 nan 8.230 nan 0.000 0.431 128 Y N -0.203 120.056 120.300 -0.069 0.000 2.314 128 Y HA -0.123 4.416 4.550 -0.017 0.000 0.293 128 Y C 2.591 178.545 175.900 0.090 0.000 1.129 128 Y CA 1.542 59.578 58.100 -0.106 0.000 1.201 128 Y CB -1.247 37.028 38.460 -0.309 0.000 0.999 128 Y HN 0.202 nan 8.280 nan 0.000 0.541 129 T N -0.398 114.254 114.554 0.164 0.000 2.746 129 T HA -0.271 4.069 4.350 -0.016 0.000 0.267 129 T C 1.856 176.619 174.700 0.104 0.000 1.039 129 T CA 1.701 63.880 62.100 0.132 0.000 1.142 129 T CB -0.297 68.615 68.868 0.074 0.000 0.866 129 T HN 0.221 nan 8.240 nan 0.000 0.444 130 Q N 0.932 120.769 119.800 0.061 0.000 2.170 130 Q HA 0.036 4.367 4.340 -0.016 0.000 0.203 130 Q C 1.656 177.699 176.000 0.072 0.000 0.976 130 Q CA 1.360 57.189 55.803 0.043 0.000 0.858 130 Q CB -0.601 28.140 28.738 0.004 0.000 0.907 130 Q HN 0.516 nan 8.270 nan 0.000 0.433 131 L N -1.089 120.212 121.223 0.130 0.000 2.627 131 L HA 0.290 4.621 4.340 -0.016 0.000 0.232 131 L C 0.974 177.976 176.870 0.221 0.000 1.150 131 L CA 0.381 55.337 54.840 0.193 0.000 0.917 131 L CB -0.197 42.019 42.059 0.262 0.000 1.104 131 L HN 0.515 nan 8.230 nan 0.000 0.445 132 G N -1.278 107.624 108.800 0.170 0.000 2.157 132 G HA2 -0.301 3.650 3.960 -0.016 0.000 0.239 132 G HA3 -0.301 3.650 3.960 -0.016 0.000 0.239 132 G C -0.009 174.887 174.900 -0.006 0.000 0.982 132 G CA -0.499 44.632 45.100 0.051 0.000 0.650 132 G HN 0.286 nan 8.290 nan 0.000 0.527 133 Y N 0.928 121.265 120.300 0.062 0.000 2.336 133 Y HA 0.544 5.074 4.550 -0.032 0.000 0.331 133 Y C 1.128 177.043 175.900 0.024 0.000 1.211 133 Y CA 0.024 58.152 58.100 0.047 0.000 1.346 133 Y CB 0.747 39.260 38.460 0.088 0.000 1.271 133 Y HN 0.232 nan 8.280 nan 0.000 0.538 134 Q N 4.605 124.468 119.800 0.105 0.000 2.377 134 Q HA 0.375 4.705 4.340 -0.016 0.000 0.271 134 Q C -2.651 173.374 176.000 0.041 0.000 1.077 134 Q CA -2.480 53.356 55.803 0.055 0.000 0.820 134 Q CB 2.235 30.979 28.738 0.009 0.000 1.347 134 Q HN 0.342 nan 8.270 nan 0.000 0.444 135 P HA 0.138 nan 4.420 nan 0.000 0.275 135 P C -0.415 176.875 177.300 -0.017 0.000 1.227 135 P CA -0.173 62.926 63.100 -0.001 0.000 0.781 135 P CB 1.387 33.085 31.700 -0.003 0.000 0.906 136 R N 1.506 121.987 120.500 -0.032 0.000 2.276 136 R HA 0.512 4.842 4.340 -0.016 0.000 0.195 136 R C 0.552 176.825 176.300 -0.044 0.000 0.908 136 R CA 0.276 56.350 56.100 -0.042 0.000 1.083 136 R CB 0.207 30.472 30.300 -0.058 0.000 1.182 136 R HN 0.619 nan 8.270 nan 0.000 0.608 137 A N 0.664 123.455 122.820 -0.049 0.000 2.610 137 A HA 0.713 5.024 4.320 -0.016 0.000 0.291 137 A C -1.439 176.116 177.584 -0.048 0.000 1.086 137 A CA -0.601 51.408 52.037 -0.046 0.000 0.677 137 A CB 1.331 20.300 19.000 -0.051 0.000 1.278 137 A HN 0.049 nan 8.150 nan 0.000 0.414 138 I N 0.647 121.194 120.570 -0.039 0.000 2.498 138 I HA 0.632 4.792 4.170 -0.016 0.000 0.290 138 I C 0.207 176.307 176.117 -0.029 0.000 1.032 138 I CA -0.568 60.709 61.300 -0.038 0.000 1.073 138 I CB 2.043 40.028 38.000 -0.025 0.000 1.251 138 I HN 0.842 nan 8.210 nan 0.000 0.426 139 A N 4.943 127.744 122.820 -0.032 0.000 2.365 139 A HA 0.527 4.837 4.320 -0.016 0.000 0.318 139 A C -0.553 177.038 177.584 0.011 0.000 1.091 139 A CA -0.584 51.447 52.037 -0.011 0.000 0.763 139 A CB 1.418 20.409 19.000 -0.015 0.000 1.248 139 A HN 0.769 nan 8.150 nan 0.000 0.442 140 E N 1.461 121.676 120.200 0.024 0.000 2.360 140 E HA 0.354 4.695 4.350 -0.016 0.000 0.269 140 E C -0.318 176.325 176.600 0.072 0.000 1.022 140 E CA -0.153 56.262 56.400 0.026 0.000 0.887 140 E CB 0.452 30.157 29.700 0.008 0.000 0.990 140 E HN 0.546 nan 8.360 nan 0.000 0.426 141 R N 2.316 122.867 120.500 0.085 0.000 2.885 141 R HA 0.458 4.789 4.340 -0.016 0.000 0.260 141 R C -1.166 175.158 176.300 0.040 0.000 1.107 141 R CA -1.006 55.224 56.100 0.216 0.000 0.978 141 R CB 1.074 31.632 30.300 0.429 0.000 1.227 141 R HN 0.620 nan 8.270 nan 0.000 0.473 142 H N -0.404 118.791 119.070 0.208 0.000 2.637 142 H HA 0.243 4.790 4.556 -0.014 0.000 0.363 142 H C -0.547 174.812 175.328 0.052 0.000 1.131 142 H CA -0.729 55.383 56.048 0.105 0.000 1.183 142 H CB 1.489 31.285 29.762 0.057 0.000 1.637 142 H HN 0.539 nan 8.280 nan 0.000 0.531 143 D N 1.928 122.273 120.400 -0.092 0.000 2.466 143 D HA 0.151 4.782 4.640 -0.016 0.000 0.262 143 D C -1.808 174.270 176.300 -0.371 0.000 1.177 143 D CA -2.288 51.336 54.000 -0.627 0.000 1.035 143 D CB 0.323 40.632 40.800 -0.818 0.000 1.105 143 D HN 0.196 nan 8.370 nan 0.000 0.551 144 P HA 0.024 nan 4.420 nan 0.000 0.230 144 P C 0.048 177.261 177.300 -0.145 0.000 1.158 144 P CA 0.799 63.767 63.100 -0.219 0.000 0.769 144 P CB 0.171 31.743 31.700 -0.214 0.000 0.807 145 D N -1.392 118.909 120.400 -0.165 0.000 2.328 145 D HA 0.122 4.752 4.640 -0.016 0.000 0.221 145 D C 1.390 177.659 176.300 -0.052 0.000 1.072 145 D CA 0.514 54.454 54.000 -0.101 0.000 0.850 145 D CB -0.029 40.704 40.800 -0.111 0.000 0.922 145 D HN 0.106 nan 8.370 nan 0.000 0.516 146 G N 2.057 110.841 108.800 -0.026 0.000 2.155 146 G HA2 -0.338 3.613 3.960 -0.016 0.000 0.257 146 G HA3 -0.338 3.613 3.960 -0.016 0.000 0.257 146 G C 0.323 175.309 174.900 0.143 0.000 0.983 146 G CA -0.161 44.977 45.100 0.064 0.000 0.676 146 G HN 0.291 nan 8.290 nan 0.000 0.528 147 R N -0.004 120.516 120.500 0.033 0.000 2.441 147 R HA 0.491 4.821 4.340 -0.016 0.000 0.284 147 R C 0.652 176.917 176.300 -0.059 0.000 1.070 147 R CA -0.578 55.520 56.100 -0.003 0.000 1.047 147 R CB 0.683 30.953 30.300 -0.050 0.000 1.016 147 R HN 0.278 nan 8.270 nan 0.000 0.477 148 R N 1.374 121.802 120.500 -0.120 0.000 2.389 148 R HA 0.175 4.506 4.340 -0.016 0.000 0.295 148 R C 0.091 176.329 176.300 -0.102 0.000 1.075 148 R CA -0.285 55.661 56.100 -0.257 0.000 1.005 148 R CB 0.697 30.872 30.300 -0.210 0.000 0.987 148 R HN 0.441 nan 8.270 nan 0.000 0.452 149 V N -1.097 118.785 119.914 -0.053 0.000 3.141 149 V HA 0.921 5.031 4.120 -0.016 0.000 0.312 149 V C -0.715 175.452 176.094 0.121 0.000 1.157 149 V CA -1.292 61.066 62.300 0.097 0.000 1.041 149 V CB 2.091 34.056 31.823 0.236 0.000 1.071 149 V HN 0.769 nan 8.190 nan 0.000 0.441 150 A N 2.048 124.959 122.820 0.152 0.000 2.303 150 A HA 0.824 5.135 4.320 -0.016 0.000 0.320 150 A C -0.989 176.642 177.584 0.079 0.000 1.192 150 A CA -0.524 51.566 52.037 0.088 0.000 0.821 150 A CB 1.117 20.142 19.000 0.042 0.000 1.188 150 A HN 1.323 nan 8.150 nan 0.000 0.492 151 L N 4.641 125.850 121.223 -0.022 0.000 2.262 151 L HA 0.465 4.795 4.340 -0.016 0.000 0.288 151 L C -0.791 175.974 176.870 -0.176 0.000 1.035 151 L CA -0.369 54.328 54.840 -0.238 0.000 0.820 151 L CB 0.710 42.560 42.059 -0.348 0.000 1.204 151 L HN 0.544 nan 8.230 nan 0.000 0.424 152 I N 4.934 125.396 120.570 -0.180 0.000 2.301 152 I HA 0.245 4.405 4.170 -0.016 0.000 0.292 152 I C 0.120 176.154 176.117 -0.138 0.000 1.046 152 I CA -0.156 61.073 61.300 -0.118 0.000 1.282 152 I CB 0.747 38.699 38.000 -0.081 0.000 1.409 152 I HN 0.653 nan 8.210 nan 0.000 0.484 153 Q N 6.870 126.602 119.800 -0.112 0.000 2.274 153 Q HA 0.614 4.945 4.340 -0.016 0.000 0.256 153 Q C -0.573 175.378 176.000 -0.081 0.000 0.927 153 Q CA -0.098 55.639 55.803 -0.110 0.000 0.939 153 Q CB 1.950 30.628 28.738 -0.101 0.000 1.201 153 Q HN 0.549 nan 8.270 nan 0.000 0.426 154 M N 1.637 121.191 119.600 -0.078 0.000 2.690 154 M HA 0.525 4.996 4.480 -0.016 0.000 0.302 154 M C -1.157 175.165 176.300 0.037 0.000 1.234 154 M CA -0.958 54.336 55.300 -0.010 0.000 0.853 154 M CB 2.222 34.837 32.600 0.024 0.000 1.748 154 M HN 0.645 nan 8.290 nan 0.000 0.469 155 D N -0.005 120.444 120.400 0.082 0.000 2.643 155 D HA 0.582 5.212 4.640 -0.016 0.000 0.283 155 D C -1.593 174.659 176.300 -0.081 0.000 1.242 155 D CA -0.858 53.175 54.000 0.055 0.000 0.863 155 D CB 1.857 42.624 40.800 -0.055 0.000 1.382 155 D HN 0.558 nan 8.370 nan 0.000 0.444 156 K N 0.048 120.295 120.400 -0.254 0.000 2.565 156 K HA 0.413 4.723 4.320 -0.016 0.000 0.251 156 K C -3.041 173.412 176.600 -0.245 0.000 0.956 156 K CA -1.819 54.212 56.287 -0.427 0.000 0.809 156 K CB 2.157 34.014 32.500 -1.071 0.000 1.267 156 K HN 0.225 nan 8.250 nan 0.000 0.438 157 P HA 0.068 nan 4.420 nan 0.000 0.271 157 P C 0.181 177.416 177.300 -0.109 0.000 1.216 157 P CA -0.159 62.874 63.100 -0.111 0.000 0.776 157 P CB 0.679 32.328 31.700 -0.086 0.000 0.881 158 L N -0.120 121.060 121.223 -0.072 0.000 2.567 158 L HA 0.061 4.392 4.340 -0.016 0.000 0.225 158 L C 1.728 178.574 176.870 -0.041 0.000 1.119 158 L CA 0.234 55.042 54.840 -0.054 0.000 0.871 158 L CB -0.824 41.216 42.059 -0.032 0.000 1.036 158 L HN 0.446 nan 8.230 nan 0.000 0.459 159 E N 0.000 120.175 120.200 -0.041 0.000 2.725 159 E HA 0.000 4.340 4.350 -0.016 0.000 0.291 159 E CA 0.000 56.381 56.400 -0.032 0.000 0.976 159 E CB 0.000 29.681 29.700 -0.031 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440