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 2pcd_1_B DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.101 63.100 0.002 0.000 0.800 1 P CB 0.000 31.701 31.700 0.002 0.000 0.726 2 I N 1.267 121.839 120.570 0.002 0.000 2.474 2 I HA 0.299 4.469 4.170 -0.000 0.000 0.287 2 I C 0.215 176.333 176.117 0.002 0.000 1.048 2 I CA -0.083 61.218 61.300 0.002 0.000 1.383 2 I CB 0.628 38.630 38.000 0.002 0.000 1.412 2 I HN 0.292 nan 8.210 nan 0.000 0.531 3 E N 5.368 125.569 120.200 0.002 0.000 2.224 3 E HA 0.449 4.799 4.350 -0.000 0.000 0.265 3 E C -0.587 176.014 176.600 0.002 0.000 0.878 3 E CA -0.867 55.534 56.400 0.002 0.000 0.759 3 E CB 2.700 32.400 29.700 0.001 0.000 1.164 3 E HN 0.204 nan 8.360 nan 0.000 0.414 4 L N 1.297 122.521 121.223 0.002 0.000 2.770 4 L HA 0.402 4.742 4.340 -0.000 0.000 0.229 4 L C 0.522 177.393 176.870 0.002 0.000 1.173 4 L CA -0.626 54.215 54.840 0.002 0.000 0.871 4 L CB 0.057 42.118 42.059 0.003 0.000 1.682 4 L HN 0.465 nan 8.230 nan 0.000 0.523 5 L N 1.406 122.630 121.223 0.001 0.000 2.461 5 L HA 0.209 4.549 4.340 -0.000 0.000 0.272 5 L C -1.864 175.007 176.870 0.002 0.000 1.197 5 L CA -1.558 53.282 54.840 0.001 0.000 0.836 5 L CB -0.083 41.977 42.059 0.001 0.000 1.105 5 L HN 0.475 nan 8.230 nan 0.000 0.477 6 P HA 0.146 nan 4.420 nan 0.000 0.278 6 P C -0.691 176.611 177.300 0.004 0.000 1.238 6 P CA -0.605 62.496 63.100 0.002 0.000 0.794 6 P CB 0.676 32.377 31.700 0.001 0.000 0.955 7 E N 0.896 121.099 120.200 0.005 0.000 2.404 7 E HA 0.087 4.437 4.350 -0.000 0.000 0.261 7 E C -0.481 176.124 176.600 0.009 0.000 1.074 7 E CA -0.272 56.134 56.400 0.009 0.000 0.917 7 E CB 0.406 30.114 29.700 0.013 0.000 0.965 7 E HN 0.336 nan 8.360 nan 0.000 0.433 8 T N 5.273 119.833 114.554 0.011 0.000 2.928 8 T HA 0.134 4.484 4.350 -0.000 0.000 0.305 8 T C -2.208 172.502 174.700 0.017 0.000 1.035 8 T CA -0.842 61.265 62.100 0.011 0.000 1.145 8 T CB 0.595 69.469 68.868 0.011 0.000 0.963 8 T HN 0.401 nan 8.240 nan 0.000 0.545 9 P HA 0.240 nan 4.420 nan 0.000 0.275 9 P C -0.307 177.009 177.300 0.026 0.000 1.227 9 P CA -0.387 62.722 63.100 0.015 0.000 0.781 9 P CB 0.604 32.309 31.700 0.008 0.000 0.906 10 S N 2.153 117.874 115.700 0.035 0.000 2.593 10 S HA 0.209 4.679 4.470 -0.000 0.000 0.269 10 S C -0.533 174.092 174.600 0.042 0.000 1.334 10 S CA -0.261 57.974 58.200 0.059 0.000 1.015 10 S CB -0.100 63.141 63.200 0.068 0.000 0.912 10 S HN 0.298 nan 8.310 nan 0.000 0.541 11 Q N 1.241 121.074 119.800 0.054 0.000 2.416 11 Q HA 0.245 4.585 4.340 -0.000 0.000 0.281 11 Q C -0.488 175.546 176.000 0.057 0.000 1.067 11 Q CA -0.631 55.195 55.803 0.038 0.000 0.809 11 Q CB 1.594 30.345 28.738 0.022 0.000 1.418 11 Q HN 0.776 nan 8.270 nan 0.000 0.411 12 T N -0.081 114.496 114.554 0.038 0.000 2.906 12 T HA 0.153 4.503 4.350 -0.000 0.000 0.320 12 T C 1.165 175.893 174.700 0.045 0.000 1.088 12 T CA 0.817 62.945 62.100 0.047 0.000 1.120 12 T CB 0.523 69.399 68.868 0.013 0.000 1.000 12 T HN 0.644 nan 8.240 nan 0.000 0.550 13 A N 3.298 126.158 122.820 0.067 0.000 2.119 13 A HA 0.471 4.791 4.320 -0.000 0.000 0.217 13 A C 1.487 179.044 177.584 -0.045 0.000 1.153 13 A CA 1.011 53.052 52.037 0.006 0.000 0.692 13 A CB -1.423 17.592 19.000 0.026 0.000 0.799 13 A HN 2.000 nan 8.150 nan 0.000 0.458 14 G N -1.115 107.660 108.800 -0.042 0.000 2.829 14 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.628 14 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.628 14 G C -1.256 173.538 174.900 -0.176 0.000 1.412 14 G CA -0.151 44.897 45.100 -0.086 0.000 0.864 14 G HN 0.210 nan 8.290 nan 0.000 0.544 15 P HA 0.005 nan 4.420 nan 0.000 0.229 15 P C 0.606 177.554 177.300 -0.587 0.000 1.160 15 P CA 1.406 64.209 63.100 -0.494 0.000 0.777 15 P CB 0.018 31.273 31.700 -0.742 0.000 0.814 16 Y N -1.331 118.925 120.300 -0.073 0.000 2.571 16 Y HA 0.145 4.695 4.550 -0.001 0.000 0.275 16 Y C 2.240 178.052 175.900 -0.146 0.000 1.179 16 Y CA -0.757 57.296 58.100 -0.079 0.000 1.242 16 Y CB -0.943 37.492 38.460 -0.042 0.000 1.126 16 Y HN -0.242 nan 8.280 nan 0.000 0.524 17 V N 0.271 120.082 119.914 -0.171 0.000 2.439 17 V HA -0.383 3.736 4.120 -0.000 0.000 0.253 17 V C 1.845 177.789 176.094 -0.250 0.000 1.074 17 V CA 2.482 64.618 62.300 -0.273 0.000 1.076 17 V CB -0.265 31.343 31.823 -0.358 0.000 0.664 17 V HN 0.600 nan 8.190 nan 0.000 0.461 18 H N 0.147 119.191 119.070 -0.043 0.000 2.421 18 H HA -0.107 4.449 4.556 -0.000 0.000 0.298 18 H C 2.250 177.546 175.328 -0.053 0.000 1.087 18 H CA 1.826 57.856 56.048 -0.029 0.000 1.330 18 H CB -0.281 29.516 29.762 0.058 0.000 1.388 18 H HN 0.673 nan 8.280 nan 0.000 0.526 19 I N -1.524 119.091 120.570 0.076 0.000 2.493 19 I HA -0.015 4.155 4.170 -0.000 0.000 0.254 19 I C 2.258 178.355 176.117 -0.034 0.000 1.160 19 I CA 1.739 63.051 61.300 0.020 0.000 1.445 19 I CB -0.153 37.854 38.000 0.012 0.000 1.086 19 I HN 0.156 nan 8.210 nan 0.000 0.433 20 G N 1.195 109.954 108.800 -0.069 0.000 2.656 20 G HA2 0.249 4.208 3.960 -0.000 0.000 0.211 20 G HA3 0.249 4.208 3.960 -0.000 0.000 0.211 20 G C 1.434 176.249 174.900 -0.141 0.000 1.137 20 G CA 0.091 45.128 45.100 -0.104 0.000 0.802 20 G HN 0.400 nan 8.290 nan 0.000 0.527 21 L N -0.452 120.649 121.223 -0.204 0.000 2.966 21 L HA 0.502 4.842 4.340 -0.000 0.000 0.262 21 L C 0.833 177.689 176.870 -0.023 0.000 1.165 21 L CA 0.186 54.887 54.840 -0.233 0.000 0.978 21 L CB 1.009 42.620 42.059 -0.746 0.000 1.337 21 L HN 0.175 nan 8.230 nan 0.000 0.563 22 A N -0.138 122.670 122.820 -0.020 0.000 3.474 22 A HA 0.397 4.716 4.320 -0.000 0.000 0.251 22 A C 0.502 177.954 177.584 -0.219 0.000 1.062 22 A CA -0.326 51.639 52.037 -0.120 0.000 0.945 22 A CB 0.076 19.176 19.000 0.166 0.000 1.296 22 A HN 0.048 nan 8.150 nan 0.000 0.592 23 L N 0.456 121.558 121.223 -0.202 0.000 1.978 23 L HA -0.246 4.094 4.340 -0.000 0.000 0.218 23 L C 2.471 179.226 176.870 -0.193 0.000 1.075 23 L CA 2.686 57.433 54.840 -0.155 0.000 0.767 23 L CB -0.615 41.373 42.059 -0.118 0.000 0.890 23 L HN 0.812 nan 8.230 nan 0.000 0.434 24 E N -0.586 119.427 120.200 -0.312 0.000 2.038 24 E HA -0.292 4.058 4.350 -0.000 0.000 0.195 24 E C 2.194 178.652 176.600 -0.236 0.000 1.000 24 E CA 1.347 57.579 56.400 -0.279 0.000 0.803 24 E CB -0.163 29.302 29.700 -0.391 0.000 0.750 24 E HN 0.454 nan 8.360 nan 0.000 0.448 25 A N 0.874 123.476 122.820 -0.362 0.000 1.986 25 A HA -0.164 4.155 4.320 -0.000 0.000 0.220 25 A C 2.289 179.804 177.584 -0.114 0.000 1.171 25 A CA 1.950 53.862 52.037 -0.208 0.000 0.640 25 A CB -0.657 18.198 19.000 -0.242 0.000 0.811 25 A HN 0.428 nan 8.150 nan 0.000 0.451 26 A N -1.757 121.015 122.820 -0.080 0.000 2.067 26 A HA 0.389 4.709 4.320 -0.000 0.000 0.217 26 A C 1.827 179.421 177.584 0.017 0.000 1.156 26 A CA 1.286 53.344 52.037 0.036 0.000 0.683 26 A CB -0.916 18.124 19.000 0.067 0.000 0.808 26 A HN 2.004 nan 8.150 nan 0.000 0.455 27 G N -0.440 108.343 108.800 -0.028 0.000 2.248 27 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.263 27 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.263 27 G C -0.493 174.395 174.900 -0.019 0.000 1.082 27 G CA 0.214 45.303 45.100 -0.019 0.000 0.863 27 G HN 0.474 nan 8.290 nan 0.000 0.495 28 N N 0.261 118.941 118.700 -0.034 0.000 2.292 28 N HA 0.649 5.388 4.740 -0.000 0.000 0.303 28 N C -2.309 173.175 175.510 -0.043 0.000 1.140 28 N CA -1.656 51.375 53.050 -0.032 0.000 0.788 28 N CB 2.009 40.477 38.487 -0.031 0.000 1.361 28 N HN 0.061 nan 8.380 nan 0.000 0.489 29 P HA 0.002 nan 4.420 nan 0.000 0.264 29 P C -0.134 177.142 177.300 -0.041 0.000 1.183 29 P CA 0.121 63.202 63.100 -0.032 0.000 0.763 29 P CB 0.082 31.767 31.700 -0.024 0.000 0.807 30 T N 0.993 115.522 114.554 -0.042 0.000 2.923 30 T HA 0.571 4.921 4.350 -0.000 0.000 0.281 30 T C 0.480 175.166 174.700 -0.023 0.000 0.995 30 T CA -0.893 61.180 62.100 -0.045 0.000 0.985 30 T CB 1.478 70.310 68.868 -0.060 0.000 1.114 30 T HN 0.261 nan 8.240 nan 0.000 0.548 31 R N -0.072 120.419 120.500 -0.015 0.000 2.527 31 R HA 0.351 4.691 4.340 -0.000 0.000 0.243 31 R C 1.294 177.601 176.300 0.012 0.000 1.206 31 R CA -0.823 55.276 56.100 -0.001 0.000 1.134 31 R CB 0.250 30.551 30.300 0.002 0.000 1.347 31 R HN 0.704 nan 8.270 nan 0.000 0.580 32 D N 0.904 121.316 120.400 0.020 0.000 2.087 32 D HA -0.147 4.493 4.640 -0.000 0.000 0.192 32 D C -0.113 176.216 176.300 0.047 0.000 0.993 32 D CA 1.694 55.712 54.000 0.030 0.000 0.828 32 D CB 0.358 41.175 40.800 0.029 0.000 0.968 32 D HN 0.337 nan 8.370 nan 0.000 0.448 33 Q N 0.580 120.415 119.800 0.058 0.000 2.331 33 Q HA 0.308 4.648 4.340 -0.000 0.000 0.267 33 Q C -0.829 175.231 176.000 0.100 0.000 1.006 33 Q CA -0.473 55.386 55.803 0.093 0.000 0.818 33 Q CB 2.290 31.092 28.738 0.106 0.000 1.276 33 Q HN 0.027 nan 8.270 nan 0.000 0.450 34 E N 2.217 122.497 120.200 0.134 0.000 2.317 34 E HA 0.447 4.797 4.350 -0.000 0.000 0.270 34 E C -0.831 175.917 176.600 0.245 0.000 0.885 34 E CA -0.784 55.702 56.400 0.143 0.000 0.760 34 E CB 2.330 32.087 29.700 0.094 0.000 1.227 34 E HN 0.530 nan 8.360 nan 0.000 0.434 35 I N 2.086 122.806 120.570 0.250 0.000 2.297 35 I HA 0.297 4.467 4.170 -0.000 0.000 0.291 35 I C 0.245 176.654 176.117 0.487 0.000 1.033 35 I CA -0.310 61.171 61.300 0.302 0.000 1.253 35 I CB 0.779 38.864 38.000 0.142 0.000 1.396 35 I HN 0.265 nan 8.210 nan 0.000 0.476 36 W N 5.722 127.115 121.300 0.156 0.000 3.878 36 W HA 0.189 4.849 4.660 -0.001 0.000 0.372 36 W C 0.344 176.920 176.519 0.095 0.000 1.166 36 W CA -0.493 56.923 57.345 0.118 0.000 0.923 36 W CB 1.259 30.789 29.460 0.118 0.000 1.827 36 W HN 0.528 nan 8.180 nan 0.000 0.625 37 N N 1.552 119.865 118.700 -0.645 0.000 2.314 37 N HA 0.048 4.788 4.740 -0.000 0.000 0.200 37 N C -0.320 175.152 175.510 -0.063 0.000 1.135 37 N CA 0.110 52.872 53.050 -0.479 0.000 0.835 37 N CB -0.125 37.942 38.487 -0.700 0.000 0.989 37 N HN 0.079 nan 8.380 nan 0.000 0.478 38 R N 0.358 120.891 120.500 0.055 0.000 2.346 38 R HA 0.344 4.683 4.340 -0.000 0.000 0.309 38 R C 0.405 176.746 176.300 0.069 0.000 1.119 38 R CA -0.377 55.802 56.100 0.131 0.000 1.112 38 R CB 0.205 30.581 30.300 0.126 0.000 1.132 38 R HN 0.033 nan 8.270 nan 0.000 0.538 39 L N 1.231 122.472 121.223 0.031 0.000 2.179 39 L HA 0.266 4.606 4.340 -0.000 0.000 0.208 39 L C 0.679 177.502 176.870 -0.080 0.000 1.096 39 L CA 1.160 55.935 54.840 -0.108 0.000 0.779 39 L CB -0.057 41.908 42.059 -0.157 0.000 0.922 39 L HN 0.522 nan 8.230 nan 0.000 0.443 40 A N -0.919 121.980 122.820 0.132 0.000 2.365 40 A HA 0.604 4.924 4.320 -0.000 0.000 0.318 40 A C -0.403 177.295 177.584 0.191 0.000 1.091 40 A CA -0.673 51.504 52.037 0.233 0.000 0.763 40 A CB 0.898 20.048 19.000 0.249 0.000 1.248 40 A HN 0.020 nan 8.150 nan 0.000 0.442 41 K N 2.127 122.636 120.400 0.182 0.000 2.098 41 K HA 0.361 4.681 4.320 -0.000 0.000 0.261 41 K C -1.882 174.847 176.600 0.214 0.000 0.987 41 K CA -1.798 54.578 56.287 0.147 0.000 0.916 41 K CB 0.964 33.520 32.500 0.094 0.000 1.039 41 K HN 0.294 nan 8.250 nan 0.000 0.455 42 P HA -0.236 nan 4.420 nan 0.000 0.218 42 P C 0.123 177.419 177.300 -0.007 0.000 1.152 42 P CA 1.480 64.596 63.100 0.026 0.000 0.857 42 P CB 0.071 31.759 31.700 -0.020 0.000 0.787 43 D N -1.423 119.009 120.400 0.053 0.000 2.538 43 D HA 0.190 4.830 4.640 -0.000 0.000 0.234 43 D C -0.089 176.268 176.300 0.095 0.000 1.191 43 D CA -0.458 53.565 54.000 0.039 0.000 0.828 43 D CB -0.605 40.205 40.800 0.017 0.000 0.981 43 D HN 0.003 nan 8.370 nan 0.000 0.490 44 A N 1.595 124.541 122.820 0.210 0.000 2.292 44 A HA 0.578 4.898 4.320 -0.000 0.000 0.319 44 A C -2.361 175.342 177.584 0.197 0.000 1.206 44 A CA -1.420 50.725 52.037 0.179 0.000 0.835 44 A CB 0.829 19.933 19.000 0.174 0.000 1.164 44 A HN 0.093 nan 8.150 nan 0.000 0.505 45 P HA 0.413 nan 4.420 nan 0.000 0.269 45 P C 0.507 177.748 177.300 -0.099 0.000 1.215 45 P CA 1.202 64.292 63.100 -0.016 0.000 0.780 45 P CB 0.711 32.368 31.700 -0.071 0.000 0.898 46 G N 0.616 109.371 108.800 -0.075 0.000 2.541 46 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.686 46 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.686 46 G C -1.132 173.749 174.900 -0.032 0.000 1.286 46 G CA -0.666 44.350 45.100 -0.140 0.000 0.894 46 G HN 0.730 nan 8.290 nan 0.000 0.575 47 E N 0.374 120.528 120.200 -0.075 0.000 2.105 47 E HA 0.309 4.659 4.350 -0.000 0.000 0.285 47 E C 0.255 176.856 176.600 0.001 0.000 1.055 47 E CA -0.607 55.797 56.400 0.007 0.000 0.843 47 E CB 0.075 29.749 29.700 -0.044 0.000 1.067 47 E HN 0.501 nan 8.360 nan 0.000 0.398 48 H N 5.447 124.504 119.070 -0.022 0.000 2.929 48 H HA 0.171 4.727 4.556 -0.000 0.000 0.317 48 H C 0.354 175.710 175.328 0.046 0.000 1.031 48 H CA 0.296 56.356 56.048 0.020 0.000 1.466 48 H CB 0.358 30.141 29.762 0.035 0.000 1.482 48 H HN 0.488 nan 8.280 nan 0.000 0.561 49 I N 0.733 121.380 120.570 0.128 0.000 2.969 49 I HA 0.405 4.575 4.170 -0.000 0.000 0.307 49 I C -1.459 174.747 176.117 0.148 0.000 1.149 49 I CA -1.385 60.008 61.300 0.154 0.000 1.008 49 I CB 2.344 40.474 38.000 0.216 0.000 1.232 49 I HN 0.251 nan 8.210 nan 0.000 0.435 50 L N 4.582 125.884 121.223 0.132 0.000 2.307 50 L HA 0.660 5.000 4.340 -0.000 0.000 0.284 50 L C -1.349 175.573 176.870 0.086 0.000 1.023 50 L CA -0.280 54.585 54.840 0.042 0.000 0.810 50 L CB 1.497 43.571 42.059 0.026 0.000 1.231 50 L HN 0.599 nan 8.230 nan 0.000 0.423 51 L N 6.159 127.407 121.223 0.043 0.000 2.334 51 L HA 0.706 5.046 4.340 -0.000 0.000 0.276 51 L C -1.111 175.708 176.870 -0.085 0.000 1.014 51 L CA -1.011 53.906 54.840 0.128 0.000 0.815 51 L CB 1.796 44.030 42.059 0.292 0.000 1.268 51 L HN 0.608 nan 8.230 nan 0.000 0.428 52 L N 0.717 121.739 121.223 -0.334 0.000 2.518 52 L HA 1.091 5.430 4.340 -0.000 0.000 0.257 52 L C -0.616 175.625 176.870 -1.048 0.000 0.980 52 L CA -0.427 53.931 54.840 -0.803 0.000 0.837 52 L CB 1.604 43.417 42.059 -0.410 0.000 1.410 52 L HN 0.615 nan 8.230 nan 0.000 0.410 53 G N 0.426 108.328 108.800 -1.497 0.000 2.451 53 G HA2 0.570 4.529 3.960 -0.000 0.000 0.292 53 G HA3 0.570 4.529 3.960 -0.000 0.000 0.292 53 G C -2.163 172.299 174.900 -0.730 0.000 1.427 53 G CA -0.654 43.914 45.100 -0.887 0.000 0.792 53 G HN 0.786 nan 8.290 nan 0.000 0.498 54 Q N -1.200 118.456 119.800 -0.240 0.000 2.399 54 Q HA 0.702 5.042 4.340 -0.000 0.000 0.276 54 Q C -1.083 174.866 176.000 -0.085 0.000 1.098 54 Q CA -0.977 54.715 55.803 -0.185 0.000 0.827 54 Q CB 3.249 31.823 28.738 -0.275 0.000 1.386 54 Q HN 0.400 nan 8.270 nan 0.000 0.443 55 V N 1.928 121.720 119.914 -0.203 0.000 2.487 55 V HA 0.440 4.560 4.120 -0.000 0.000 0.298 55 V C -1.386 174.496 176.094 -0.353 0.000 1.028 55 V CA -0.760 61.476 62.300 -0.106 0.000 0.860 55 V CB 0.819 32.668 31.823 0.044 0.000 0.991 55 V HN 0.622 nan 8.190 nan 0.000 0.427 56 Y N 2.310 122.631 120.300 0.035 0.000 2.409 56 Y HA 0.563 5.113 4.550 -0.000 0.000 0.339 56 Y C 0.370 176.285 175.900 0.025 0.000 1.033 56 Y CA -1.099 57.014 58.100 0.021 0.000 1.094 56 Y CB 1.468 39.922 38.460 -0.009 0.000 1.210 56 Y HN 0.830 nan 8.280 nan 0.000 0.456 57 D N -0.074 120.425 120.400 0.166 0.000 2.451 57 D HA 0.218 4.858 4.640 -0.000 0.000 0.259 57 D C 1.336 177.687 176.300 0.084 0.000 1.201 57 D CA -0.560 53.502 54.000 0.104 0.000 1.028 57 D CB 0.577 41.430 40.800 0.088 0.000 1.095 57 D HN 0.659 nan 8.370 nan 0.000 0.539 58 G N -1.011 107.818 108.800 0.048 0.000 2.625 58 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.214 58 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.214 58 G C 0.886 175.773 174.900 -0.022 0.000 1.132 58 G CA 0.057 45.167 45.100 0.017 0.000 0.782 58 G HN 0.429 nan 8.290 nan 0.000 0.538 59 N N 0.223 118.894 118.700 -0.048 0.000 2.299 59 N HA 0.108 4.848 4.740 -0.000 0.000 0.187 59 N C 1.668 176.964 175.510 -0.356 0.000 1.099 59 N CA 0.846 53.797 53.050 -0.165 0.000 0.867 59 N CB 0.524 38.950 38.487 -0.102 0.000 0.974 59 N HN 0.358 nan 8.380 nan 0.000 0.477 60 G N 0.474 109.154 108.800 -0.200 0.000 2.141 60 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.231 60 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.231 60 G C -0.397 174.500 174.900 -0.005 0.000 0.984 60 G CA -0.137 44.887 45.100 -0.128 0.000 0.660 60 G HN 0.515 nan 8.290 nan 0.000 0.525 61 H N -0.595 118.586 119.070 0.184 0.000 2.481 61 H HA 0.608 5.163 4.556 -0.000 0.000 0.339 61 H C 1.054 176.435 175.328 0.088 0.000 1.131 61 H CA -0.918 55.214 56.048 0.141 0.000 1.301 61 H CB 1.067 30.871 29.762 0.071 0.000 1.476 61 H HN 0.197 nan 8.280 nan 0.000 0.529 62 L N 2.281 123.570 121.223 0.110 0.000 2.485 62 L HA 0.026 4.366 4.340 -0.000 0.000 0.275 62 L C -0.214 176.599 176.870 -0.095 0.000 1.207 62 L CA -0.274 54.472 54.840 -0.157 0.000 0.855 62 L CB 0.398 42.365 42.059 -0.153 0.000 1.114 62 L HN 0.366 nan 8.230 nan 0.000 0.485 63 V N 4.789 124.618 119.914 -0.142 0.000 2.320 63 V HA 0.193 4.313 4.120 -0.000 0.000 0.265 63 V C 0.932 176.948 176.094 -0.130 0.000 1.048 63 V CA -0.193 62.051 62.300 -0.093 0.000 0.865 63 V CB 0.782 32.581 31.823 -0.041 0.000 1.043 63 V HN 0.687 nan 8.190 nan 0.000 0.474 64 R N 2.379 122.734 120.500 -0.241 0.000 2.388 64 R HA 0.132 4.472 4.340 -0.000 0.000 0.247 64 R C 0.024 176.129 176.300 -0.326 0.000 0.931 64 R CA 0.224 56.099 56.100 -0.375 0.000 1.082 64 R CB 0.179 30.026 30.300 -0.756 0.000 1.135 64 R HN 0.858 nan 8.270 nan 0.000 0.525 65 D N -1.236 119.087 120.400 -0.129 0.000 2.620 65 D HA -0.021 4.618 4.640 -0.000 0.000 0.260 65 D C 0.067 176.435 176.300 0.114 0.000 1.367 65 D CA -0.396 53.626 54.000 0.037 0.000 0.805 65 D CB 0.018 40.785 40.800 -0.055 0.000 1.096 65 D HN -0.042 nan 8.370 nan 0.000 0.488 66 S N -0.228 115.572 115.700 0.165 0.000 2.632 66 S HA 0.618 5.087 4.470 -0.000 0.000 0.267 66 S C -0.365 174.478 174.600 0.404 0.000 1.276 66 S CA -0.789 57.535 58.200 0.206 0.000 0.998 66 S CB 1.012 64.285 63.200 0.122 0.000 0.953 66 S HN 0.239 nan 8.310 nan 0.000 0.547 67 F N 1.147 121.219 119.950 0.203 0.000 2.561 67 F HA 0.721 5.248 4.527 -0.000 0.000 0.313 67 F C -2.056 173.856 175.800 0.186 0.000 1.126 67 F CA -1.138 57.003 58.000 0.235 0.000 0.918 67 F CB 1.156 40.276 39.000 0.201 0.000 1.199 67 F HN 0.563 nan 8.300 nan 0.000 0.444 68 L N 4.898 125.712 121.223 -0.681 0.000 2.381 68 L HA 0.572 4.912 4.340 -0.000 0.000 0.268 68 L C -0.948 175.464 176.870 -0.763 0.000 0.997 68 L CA -0.535 53.951 54.840 -0.589 0.000 0.818 68 L CB 2.293 43.985 42.059 -0.611 0.000 1.310 68 L HN 0.557 nan 8.230 nan 0.000 0.416 69 E N 1.564 121.521 120.200 -0.404 0.000 2.222 69 E HA 0.692 5.042 4.350 -0.000 0.000 0.267 69 E C -1.249 175.221 176.600 -0.218 0.000 0.884 69 E CA -0.825 55.372 56.400 -0.337 0.000 0.764 69 E CB 2.963 32.653 29.700 -0.018 0.000 1.169 69 E HN 0.412 nan 8.360 nan 0.000 0.413 70 V N -0.289 119.429 119.914 -0.328 0.000 2.914 70 V HA 0.661 4.781 4.120 -0.000 0.000 0.314 70 V C -1.110 175.068 176.094 0.139 0.000 1.084 70 V CA -0.862 61.384 62.300 -0.090 0.000 0.963 70 V CB 2.250 33.969 31.823 -0.174 0.000 1.025 70 V HN 0.825 nan 8.190 nan 0.000 0.432 71 W N 5.267 126.604 121.300 0.062 0.000 2.968 71 W HA 0.684 5.344 4.660 0.000 0.000 0.337 71 W C -1.454 175.213 176.519 0.247 0.000 1.060 71 W CA -0.440 57.036 57.345 0.218 0.000 1.240 71 W CB 2.106 31.728 29.460 0.271 0.000 1.370 71 W HN 1.049 nan 8.180 nan 0.000 0.459 72 Q N 3.861 123.570 119.800 -0.152 0.000 2.462 72 Q HA 0.764 5.104 4.340 -0.000 0.000 0.285 72 Q C -1.448 174.158 176.000 -0.656 0.000 1.035 72 Q CA -0.941 54.690 55.803 -0.287 0.000 0.799 72 Q CB 1.984 30.640 28.738 -0.137 0.000 1.452 72 Q HN 0.385 nan 8.270 nan 0.000 0.404 73 A N 1.284 123.512 122.820 -0.986 0.000 2.313 73 A HA 0.452 4.772 4.320 -0.000 0.000 0.261 73 A C -0.303 176.987 177.584 -0.490 0.000 1.090 73 A CA 0.057 51.484 52.037 -1.017 0.000 0.807 73 A CB 0.034 18.421 19.000 -1.022 0.000 1.055 73 A HN 0.879 nan 8.150 nan 0.000 0.492 74 D N 0.054 120.188 120.400 -0.443 0.000 2.398 74 D HA 0.371 5.011 4.640 -0.000 0.000 0.264 74 D C 1.127 177.067 176.300 -0.600 0.000 1.263 74 D CA 0.197 53.715 54.000 -0.804 0.000 1.037 74 D CB 0.150 40.560 40.800 -0.649 0.000 1.101 74 D HN 0.455 nan 8.370 nan 0.000 0.551 75 A N -0.429 122.032 122.820 -0.598 0.000 2.019 75 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 75 A C 1.389 178.800 177.584 -0.287 0.000 1.164 75 A CA 0.986 52.784 52.037 -0.397 0.000 0.644 75 A CB -0.701 18.091 19.000 -0.346 0.000 0.805 75 A HN 0.560 nan 8.150 nan 0.000 0.449 76 N N -0.348 118.194 118.700 -0.262 0.000 2.313 76 N HA 0.180 4.920 4.740 -0.000 0.000 0.207 76 N C 0.924 176.323 175.510 -0.185 0.000 1.141 76 N CA 0.809 53.748 53.050 -0.186 0.000 0.830 76 N CB 0.316 38.720 38.487 -0.139 0.000 1.008 76 N HN 0.586 nan 8.380 nan 0.000 0.481 77 G N 1.146 109.797 108.800 -0.248 0.000 2.198 77 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.260 77 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.260 77 G C -0.317 174.431 174.900 -0.253 0.000 1.025 77 G CA 0.090 45.035 45.100 -0.258 0.000 0.769 77 G HN 0.436 nan 8.290 nan 0.000 0.507 78 E N -1.065 118.976 120.200 -0.265 0.000 2.212 78 E HA 0.538 4.888 4.350 -0.000 0.000 0.268 78 E C -0.851 175.598 176.600 -0.252 0.000 0.902 78 E CA -1.002 55.291 56.400 -0.178 0.000 0.779 78 E CB 1.208 30.864 29.700 -0.073 0.000 1.172 78 E HN 0.243 nan 8.360 nan 0.000 0.409 79 Y N 1.997 122.243 120.300 -0.089 0.000 2.404 79 Y HA 0.070 4.620 4.550 -0.000 0.000 0.344 79 Y C 0.202 176.089 175.900 -0.023 0.000 0.995 79 Y CA -0.440 57.563 58.100 -0.162 0.000 1.201 79 Y CB 0.825 39.210 38.460 -0.126 0.000 1.151 79 Y HN 0.215 nan 8.280 nan 0.000 0.517 80 Q N 3.887 123.746 119.800 0.099 0.000 2.566 80 Q HA 0.049 4.389 4.340 -0.000 0.000 0.221 80 Q C 0.458 176.613 176.000 0.257 0.000 1.195 80 Q CA -0.207 55.687 55.803 0.152 0.000 0.967 80 Q CB 0.494 29.314 28.738 0.136 0.000 1.337 80 Q HN 0.802 nan 8.270 nan 0.000 0.553 81 D N 0.510 121.119 120.400 0.349 0.000 2.224 81 D HA -0.088 4.552 4.640 -0.000 0.000 0.205 81 D C 0.289 176.755 176.300 0.276 0.000 0.965 81 D CA 0.333 54.593 54.000 0.433 0.000 0.852 81 D CB 0.143 41.167 40.800 0.373 0.000 0.947 81 D HN 0.278 nan 8.370 nan 0.000 0.494 82 A N 0.458 123.391 122.820 0.189 0.000 2.666 82 A HA 0.190 4.510 4.320 -0.000 0.000 0.301 82 A C -0.751 176.912 177.584 0.133 0.000 1.470 82 A CA -0.515 51.605 52.037 0.138 0.000 1.159 82 A CB -1.302 17.753 19.000 0.090 0.000 1.116 82 A HN 0.293 nan 8.150 nan 0.000 0.548 83 Y N 3.496 123.847 120.300 0.085 0.000 2.544 83 Y HA 0.263 4.813 4.550 -0.000 0.000 0.330 83 Y C 0.300 176.239 175.900 0.065 0.000 1.136 83 Y CA 0.965 59.116 58.100 0.085 0.000 1.417 83 Y CB 0.262 38.770 38.460 0.080 0.000 1.229 83 Y HN 0.723 nan 8.280 nan 0.000 0.532 84 N N 5.638 124.075 118.700 -0.438 0.000 2.452 84 N HA 0.111 4.851 4.740 -0.000 0.000 0.277 84 N C -0.355 174.969 175.510 -0.311 0.000 1.078 84 N CA -0.503 52.426 53.050 -0.203 0.000 0.947 84 N CB 1.173 39.618 38.487 -0.069 0.000 1.655 84 N HN 0.786 nan 8.380 nan 0.000 0.490 85 L N 1.737 122.876 121.223 -0.139 0.000 2.376 85 L HA 0.041 4.381 4.340 -0.000 0.000 0.219 85 L C 1.515 178.361 176.870 -0.041 0.000 1.133 85 L CA 0.932 55.730 54.840 -0.069 0.000 0.816 85 L CB 0.025 42.114 42.059 0.049 0.000 0.933 85 L HN 0.613 nan 8.230 nan 0.000 0.449 86 E N -0.241 119.937 120.200 -0.036 0.000 2.358 86 E HA -0.039 4.311 4.350 -0.000 0.000 0.195 86 E C 0.251 176.839 176.600 -0.020 0.000 1.010 86 E CA -0.135 56.257 56.400 -0.013 0.000 0.856 86 E CB 0.260 29.958 29.700 -0.003 0.000 0.795 86 E HN 0.449 nan 8.360 nan 0.000 0.504 87 N N 0.122 118.791 118.700 -0.052 0.000 2.482 87 N HA 0.022 4.762 4.740 -0.000 0.000 0.260 87 N C 0.441 175.947 175.510 -0.006 0.000 1.236 87 N CA 0.250 53.279 53.050 -0.035 0.000 0.938 87 N CB 1.004 39.447 38.487 -0.074 0.000 1.128 87 N HN -0.003 nan 8.380 nan 0.000 0.448 88 A N 0.683 123.528 122.820 0.041 0.000 2.016 88 A HA 0.051 4.371 4.320 -0.000 0.000 0.217 88 A C 0.220 177.901 177.584 0.162 0.000 1.162 88 A CA 0.938 53.028 52.037 0.087 0.000 0.662 88 A CB -0.169 18.885 19.000 0.089 0.000 0.812 88 A HN 0.559 nan 8.150 nan 0.000 0.450 89 F N -0.244 119.681 119.950 -0.041 0.000 2.581 89 F HA 0.540 5.067 4.527 -0.000 0.000 0.311 89 F C -1.585 174.176 175.800 -0.066 0.000 1.113 89 F CA -1.428 56.537 58.000 -0.057 0.000 0.935 89 F CB 1.480 40.431 39.000 -0.080 0.000 1.232 89 F HN -0.075 nan 8.300 nan 0.000 0.445 90 N N 3.131 121.264 118.700 -0.946 0.000 2.314 90 N HA 0.215 4.955 4.740 -0.000 0.000 0.294 90 N C -0.029 174.906 175.510 -0.959 0.000 1.029 90 N CA -0.332 52.324 53.050 -0.657 0.000 0.845 90 N CB 2.236 40.464 38.487 -0.432 0.000 1.321 90 N HN 0.599 nan 8.380 nan 0.000 0.481 91 S N 0.873 116.299 115.700 -0.458 0.000 2.481 91 S HA 0.044 4.514 4.470 -0.000 0.000 0.231 91 S C 0.275 174.914 174.600 0.065 0.000 0.996 91 S CA 0.593 58.599 58.200 -0.323 0.000 0.942 91 S CB -0.082 62.878 63.200 -0.400 0.000 0.768 91 S HN 0.496 nan 8.310 nan 0.000 0.520 92 F N 0.744 120.825 119.950 0.219 0.000 2.450 92 F HA 0.664 5.191 4.527 -0.000 0.000 0.332 92 F C 0.335 176.265 175.800 0.217 0.000 1.093 92 F CA -0.411 57.810 58.000 0.368 0.000 1.003 92 F CB 1.326 40.604 39.000 0.464 0.000 1.151 92 F HN -0.005 nan 8.300 nan 0.000 0.474 93 G N 4.584 112.952 108.800 -0.720 0.000 2.684 93 G HA2 0.633 4.593 3.960 -0.000 0.000 0.290 93 G HA3 0.633 4.593 3.960 -0.000 0.000 0.290 93 G C -1.930 172.517 174.900 -0.756 0.000 1.425 93 G CA -1.104 43.683 45.100 -0.521 0.000 0.822 93 G HN 0.650 nan 8.290 nan 0.000 0.482 94 R N -0.503 119.715 120.500 -0.470 0.000 2.686 94 R HA 0.787 5.127 4.340 -0.000 0.000 0.283 94 R C -1.129 174.691 176.300 -0.800 0.000 0.978 94 R CA -0.726 55.100 56.100 -0.456 0.000 0.897 94 R CB 2.508 32.844 30.300 0.060 0.000 1.192 94 R HN 0.593 nan 8.270 nan 0.000 0.457 95 T N -0.101 114.009 114.554 -0.740 0.000 2.812 95 T HA 0.851 5.201 4.350 -0.000 0.000 0.294 95 T C -1.707 172.865 174.700 -0.213 0.000 1.159 95 T CA -0.363 61.279 62.100 -0.763 0.000 1.008 95 T CB 1.950 70.524 68.868 -0.490 0.000 1.289 95 T HN 0.736 nan 8.240 nan 0.000 0.514 96 A N 0.847 123.736 122.820 0.115 0.000 2.599 96 A HA 0.838 5.158 4.320 -0.000 0.000 0.290 96 A C -0.459 177.291 177.584 0.278 0.000 1.101 96 A CA -0.319 51.896 52.037 0.298 0.000 0.674 96 A CB 1.241 20.492 19.000 0.417 0.000 1.277 96 A HN 1.191 nan 8.150 nan 0.000 0.419 97 T N -1.203 113.501 114.554 0.249 0.000 2.887 97 T HA 0.837 5.187 4.350 -0.000 0.000 0.288 97 T C -0.180 174.586 174.700 0.109 0.000 1.021 97 T CA 0.230 62.436 62.100 0.178 0.000 1.000 97 T CB 1.493 70.455 68.868 0.157 0.000 1.034 97 T HN 2.129 nan 8.240 nan 0.000 0.467 98 T N -0.134 114.448 114.554 0.047 0.000 2.841 98 T HA 0.534 4.884 4.350 -0.000 0.000 0.296 98 T C 0.383 175.081 174.700 -0.003 0.000 1.166 98 T CA -0.909 61.216 62.100 0.042 0.000 1.007 98 T CB 0.826 69.731 68.868 0.062 0.000 1.253 98 T HN 0.338 nan 8.240 nan 0.000 0.511 99 F N 0.932 120.936 119.950 0.090 0.000 2.120 99 F HA -0.026 4.501 4.527 -0.001 0.000 0.300 99 F C 2.156 177.988 175.800 0.052 0.000 1.095 99 F CA 1.751 59.789 58.000 0.064 0.000 1.249 99 F CB -0.531 38.505 39.000 0.059 0.000 0.995 99 F HN 0.591 nan 8.300 nan 0.000 0.480 100 D N -0.164 120.368 120.400 0.220 0.000 2.097 100 D HA -0.004 4.636 4.640 -0.000 0.000 0.195 100 D C 0.650 177.007 176.300 0.096 0.000 0.989 100 D CA 1.491 55.573 54.000 0.137 0.000 0.827 100 D CB -0.162 40.707 40.800 0.115 0.000 0.966 100 D HN 0.149 nan 8.370 nan 0.000 0.456 101 A N -0.659 122.211 122.820 0.083 0.000 2.410 101 A HA 0.603 4.923 4.320 -0.000 0.000 0.289 101 A C 0.957 178.566 177.584 0.040 0.000 1.200 101 A CA -0.279 51.796 52.037 0.064 0.000 0.751 101 A CB 1.545 20.599 19.000 0.090 0.000 1.161 101 A HN 0.113 nan 8.150 nan 0.000 0.459 102 G N 0.880 109.684 108.800 0.007 0.000 2.920 102 G HA2 0.237 4.197 3.960 -0.000 0.000 0.208 102 G HA3 0.237 4.197 3.960 -0.000 0.000 0.208 102 G C 0.355 175.227 174.900 -0.046 0.000 1.159 102 G CA 0.395 45.475 45.100 -0.033 0.000 0.784 102 G HN 0.661 nan 8.290 nan 0.000 0.535 103 E N 0.632 120.808 120.200 -0.040 0.000 2.210 103 E HA 0.394 4.744 4.350 -0.000 0.000 0.266 103 E C -0.235 176.328 176.600 -0.061 0.000 0.883 103 E CA -1.277 55.040 56.400 -0.138 0.000 0.761 103 E CB 1.220 30.825 29.700 -0.159 0.000 1.156 103 E HN 0.329 nan 8.360 nan 0.000 0.412 104 W N 2.984 124.277 121.300 -0.012 0.000 2.359 104 W HA 0.638 5.298 4.660 -0.000 0.000 0.344 104 W C -0.717 175.775 176.519 -0.045 0.000 1.170 104 W CA -0.761 56.570 57.345 -0.024 0.000 1.296 104 W CB 0.697 30.132 29.460 -0.040 0.000 1.197 104 W HN 0.522 nan 8.180 nan 0.000 0.618 105 T N -0.204 114.505 114.554 0.258 0.000 2.900 105 T HA 0.712 5.061 4.350 -0.000 0.000 0.303 105 T C -1.723 173.003 174.700 0.044 0.000 1.142 105 T CA -0.857 61.286 62.100 0.073 0.000 1.007 105 T CB 2.294 71.127 68.868 -0.058 0.000 1.156 105 T HN 0.549 nan 8.240 nan 0.000 0.490 106 L N 1.606 122.779 121.223 -0.083 0.000 2.455 106 L HA 0.537 4.877 4.340 -0.000 0.000 0.264 106 L C -1.202 175.460 176.870 -0.346 0.000 0.968 106 L CA -0.601 54.150 54.840 -0.147 0.000 0.827 106 L CB 2.116 44.190 42.059 0.024 0.000 1.317 106 L HN 0.833 nan 8.230 nan 0.000 0.407 107 H N 2.803 121.903 119.070 0.049 0.000 2.541 107 H HA 0.564 5.119 4.556 -0.000 0.000 0.316 107 H C -0.521 174.850 175.328 0.071 0.000 1.043 107 H CA -0.183 55.911 56.048 0.076 0.000 1.232 107 H CB 1.876 31.686 29.762 0.080 0.000 1.406 107 H HN 0.627 nan 8.280 nan 0.000 0.469 108 T N 1.543 116.176 114.554 0.131 0.000 2.626 108 T HA 0.452 4.802 4.350 -0.000 0.000 0.299 108 T C -1.103 173.580 174.700 -0.030 0.000 1.181 108 T CA -0.413 61.754 62.100 0.111 0.000 1.053 108 T CB 1.030 69.974 68.868 0.126 0.000 1.566 108 T HN 0.363 nan 8.240 nan 0.000 0.486 109 V N 0.354 120.209 119.914 -0.097 0.000 2.864 109 V HA 0.760 4.880 4.120 -0.000 0.000 0.314 109 V C -0.309 175.639 176.094 -0.243 0.000 1.073 109 V CA -1.039 61.093 62.300 -0.281 0.000 0.956 109 V CB 1.540 33.064 31.823 -0.499 0.000 1.023 109 V HN 0.984 nan 8.190 nan 0.000 0.435 110 K N 4.392 124.617 120.400 -0.292 0.000 2.416 110 K HA 0.364 4.684 4.320 -0.000 0.000 0.283 110 K C -2.289 174.077 176.600 -0.391 0.000 1.037 110 K CA -1.341 54.679 56.287 -0.445 0.000 0.995 110 K CB 0.695 32.881 32.500 -0.523 0.000 0.938 110 K HN 0.714 nan 8.250 nan 0.000 0.475 111 P HA 0.099 nan 4.420 nan 0.000 0.274 111 P C -0.242 176.863 177.300 -0.325 0.000 1.231 111 P CA -0.417 62.471 63.100 -0.354 0.000 0.790 111 P CB 1.102 32.604 31.700 -0.330 0.000 0.951 112 G N 0.712 109.319 108.800 -0.323 0.000 2.557 112 G HA2 0.390 4.350 3.960 -0.000 0.000 0.292 112 G HA3 0.390 4.350 3.960 -0.000 0.000 0.292 112 G C -0.528 174.242 174.900 -0.217 0.000 1.237 112 G CA -0.619 44.335 45.100 -0.243 0.000 0.978 112 G HN 0.357 nan 8.290 nan 0.000 0.498 113 V N 0.068 119.898 119.914 -0.140 0.000 2.614 113 V HA 0.404 4.524 4.120 -0.000 0.000 0.291 113 V C 0.605 176.657 176.094 -0.070 0.000 1.049 113 V CA -0.226 62.026 62.300 -0.080 0.000 1.038 113 V CB 0.830 32.630 31.823 -0.038 0.000 0.980 113 V HN 0.717 nan 8.190 nan 0.000 0.481 114 V N 2.220 122.124 119.914 -0.017 0.000 2.914 114 V HA 0.718 4.838 4.120 -0.000 0.000 0.314 114 V C -0.468 175.663 176.094 0.063 0.000 1.084 114 V CA -1.098 61.217 62.300 0.025 0.000 0.963 114 V CB 2.279 34.147 31.823 0.075 0.000 1.025 114 V HN 0.691 nan 8.190 nan 0.000 0.432 115 N N 2.801 121.533 118.700 0.055 0.000 2.508 115 N HA 0.388 5.127 4.740 -0.000 0.000 0.285 115 N C -0.268 175.271 175.510 0.047 0.000 1.144 115 N CA -0.341 52.736 53.050 0.045 0.000 0.978 115 N CB 1.297 39.802 38.487 0.029 0.000 1.180 115 N HN 1.045 nan 8.380 nan 0.000 0.484 116 N N -0.301 118.416 118.700 0.029 0.000 2.327 116 N HA 0.149 4.889 4.740 -0.000 0.000 0.257 116 N C 0.726 176.241 175.510 0.008 0.000 1.281 116 N CA -0.306 52.749 53.050 0.009 0.000 0.942 116 N CB -0.024 38.457 38.487 -0.009 0.000 1.199 116 N HN 0.435 nan 8.380 nan 0.000 0.532 117 A N -0.613 122.205 122.820 -0.003 0.000 2.019 117 A HA 0.034 4.354 4.320 -0.000 0.000 0.219 117 A C 1.945 179.531 177.584 0.003 0.000 1.164 117 A CA 1.858 53.895 52.037 -0.000 0.000 0.644 117 A CB -1.275 17.721 19.000 -0.006 0.000 0.805 117 A HN 0.884 nan 8.150 nan 0.000 0.449 118 A N -1.998 120.823 122.820 0.001 0.000 2.238 118 A HA 0.415 4.735 4.320 -0.000 0.000 0.208 118 A C 1.800 179.388 177.584 0.006 0.000 1.177 118 A CA 1.168 53.207 52.037 0.003 0.000 0.804 118 A CB -0.860 18.141 19.000 0.001 0.000 0.823 118 A HN 1.824 nan 8.150 nan 0.000 0.482 119 G N -1.734 107.071 108.800 0.009 0.000 2.175 119 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.244 119 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.244 119 G C 0.190 175.097 174.900 0.011 0.000 0.982 119 G CA 0.097 45.203 45.100 0.010 0.000 0.641 119 G HN 0.859 nan 8.290 nan 0.000 0.527 120 V N 3.122 123.043 119.914 0.011 0.000 2.488 120 V HA 0.441 4.560 4.120 -0.000 0.000 0.277 120 V C -1.242 174.865 176.094 0.022 0.000 1.046 120 V CA -1.444 60.864 62.300 0.013 0.000 0.986 120 V CB 1.199 33.027 31.823 0.008 0.000 0.989 120 V HN 0.236 nan 8.190 nan 0.000 0.475 121 P HA 0.191 nan 4.420 nan 0.000 0.271 121 P C -0.617 176.716 177.300 0.056 0.000 1.216 121 P CA -0.057 63.065 63.100 0.037 0.000 0.776 121 P CB 0.726 32.443 31.700 0.027 0.000 0.881 122 M N 1.691 121.345 119.600 0.091 0.000 2.478 122 M HA 0.495 4.975 4.480 -0.000 0.000 0.327 122 M C 0.632 177.055 176.300 0.206 0.000 1.187 122 M CA -0.873 54.511 55.300 0.140 0.000 1.022 122 M CB 1.940 34.633 32.600 0.155 0.000 1.629 122 M HN 0.339 nan 8.290 nan 0.000 0.461 123 A N 2.834 125.827 122.820 0.289 0.000 2.448 123 A HA 0.412 4.732 4.320 -0.000 0.000 0.239 123 A C -2.467 175.313 177.584 0.327 0.000 1.080 123 A CA -1.038 51.186 52.037 0.311 0.000 0.779 123 A CB -0.830 18.412 19.000 0.403 0.000 1.026 123 A HN 0.442 nan 8.150 nan 0.000 0.499 124 P HA 0.149 nan 4.420 nan 0.000 0.264 124 P C -0.571 176.760 177.300 0.052 0.000 1.183 124 P CA 0.933 64.058 63.100 0.042 0.000 0.763 124 P CB 0.272 31.972 31.700 0.000 0.000 0.807 125 H N 1.323 120.297 119.070 -0.159 0.000 3.042 125 H HA 0.517 5.073 4.556 -0.000 0.000 0.346 125 H C -1.452 173.726 175.328 -0.250 0.000 1.294 125 H CA -0.981 54.807 56.048 -0.434 0.000 1.141 125 H CB 0.732 29.937 29.762 -0.929 0.000 1.872 125 H HN 0.167 nan 8.280 nan 0.000 0.541 126 I N 2.117 122.553 120.570 -0.223 0.000 2.433 126 I HA 0.178 4.348 4.170 -0.000 0.000 0.292 126 I C -0.344 175.769 176.117 -0.006 0.000 1.001 126 I CA -0.864 60.363 61.300 -0.121 0.000 1.119 126 I CB 1.679 39.595 38.000 -0.140 0.000 1.289 126 I HN 0.398 nan 8.210 nan 0.000 0.438 127 N N 7.494 126.277 118.700 0.138 0.000 2.472 127 N HA 0.533 5.273 4.740 -0.000 0.000 0.277 127 N C -0.746 174.878 175.510 0.190 0.000 1.081 127 N CA -0.133 53.050 53.050 0.222 0.000 0.973 127 N CB 2.176 40.866 38.487 0.338 0.000 1.105 127 N HN 0.424 nan 8.380 nan 0.000 0.470 128 I N 0.619 121.311 120.570 0.202 0.000 2.608 128 I HA 0.246 4.416 4.170 -0.000 0.000 0.295 128 I C -0.210 176.040 176.117 0.221 0.000 1.049 128 I CA -0.617 60.765 61.300 0.138 0.000 1.063 128 I CB 2.049 40.097 38.000 0.080 0.000 1.248 128 I HN 0.231 nan 8.210 nan 0.000 0.424 129 S N 5.351 121.127 115.700 0.127 0.000 2.561 129 S HA 0.592 5.062 4.470 -0.000 0.000 0.303 129 S C -0.996 173.527 174.600 -0.129 0.000 1.110 129 S CA -0.431 57.789 58.200 0.033 0.000 1.034 129 S CB 1.756 65.042 63.200 0.144 0.000 1.010 129 S HN 0.383 nan 8.310 nan 0.000 0.482 130 L N 4.322 125.365 121.223 -0.300 0.000 2.333 130 L HA 0.792 5.132 4.340 -0.000 0.000 0.280 130 L C -1.865 174.754 176.870 -0.417 0.000 1.004 130 L CA -0.204 54.495 54.840 -0.234 0.000 0.820 130 L CB 0.403 42.387 42.059 -0.125 0.000 1.247 130 L HN 0.524 nan 8.230 nan 0.000 0.416 131 F N 4.122 124.102 119.950 0.050 0.000 2.563 131 F HA 0.940 5.467 4.527 -0.001 0.000 0.316 131 F C 0.220 176.064 175.800 0.074 0.000 1.076 131 F CA -0.148 57.909 58.000 0.095 0.000 0.921 131 F CB 2.123 41.250 39.000 0.212 0.000 1.209 131 F HN 0.752 nan 8.300 nan 0.000 0.462 132 A N 1.602 124.536 122.820 0.188 0.000 2.549 132 A HA 0.599 4.919 4.320 -0.000 0.000 0.291 132 A C -1.174 176.426 177.584 0.026 0.000 1.034 132 A CA -1.292 50.794 52.037 0.082 0.000 0.655 132 A CB 1.191 20.220 19.000 0.047 0.000 1.299 132 A HN 0.859 nan 8.150 nan 0.000 0.427 133 R N 0.494 120.982 120.500 -0.020 0.000 2.623 133 R HA 0.456 4.796 4.340 -0.000 0.000 0.271 133 R C 0.964 177.251 176.300 -0.022 0.000 1.043 133 R CA 0.695 56.774 56.100 -0.036 0.000 1.083 133 R CB 0.163 30.423 30.300 -0.067 0.000 0.974 133 R HN 2.540 nan 8.270 nan 0.000 0.436 134 G N 2.233 111.020 108.800 -0.021 0.000 2.241 134 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.244 134 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.244 134 G C 0.152 175.031 174.900 -0.035 0.000 0.998 134 G CA 0.118 45.204 45.100 -0.023 0.000 0.621 134 G HN 0.597 nan 8.290 nan 0.000 0.519 135 I N 2.148 122.697 120.570 -0.035 0.000 2.330 135 I HA 0.250 4.420 4.170 -0.000 0.000 0.286 135 I C 0.966 177.062 176.117 -0.035 0.000 1.025 135 I CA -0.931 60.331 61.300 -0.063 0.000 1.197 135 I CB 1.122 39.068 38.000 -0.091 0.000 1.358 135 I HN -0.046 nan 8.210 nan 0.000 0.467 136 N N 5.224 123.896 118.700 -0.048 0.000 2.142 136 N HA 0.014 4.754 4.740 -0.000 0.000 0.186 136 N C 0.375 175.872 175.510 -0.021 0.000 1.023 136 N CA 1.353 54.386 53.050 -0.028 0.000 0.852 136 N CB 0.584 39.049 38.487 -0.035 0.000 0.998 136 N HN 0.540 nan 8.380 nan 0.000 0.424 137 I N 1.652 122.172 120.570 -0.083 0.000 2.533 137 I HA 0.089 4.258 4.170 -0.000 0.000 0.290 137 I C -0.250 175.702 176.117 -0.275 0.000 1.056 137 I CA -0.912 60.314 61.300 -0.124 0.000 1.057 137 I CB 1.429 39.332 38.000 -0.162 0.000 1.240 137 I HN 0.157 nan 8.210 nan 0.000 0.423 138 H N 6.651 125.510 119.070 -0.351 0.000 2.929 138 H HA 0.204 4.760 4.556 -0.000 0.000 0.358 138 H C -1.358 173.570 175.328 -0.666 0.000 1.111 138 H CA -0.199 55.431 56.048 -0.697 0.000 1.409 138 H CB 0.468 29.361 29.762 -1.448 0.000 1.373 138 H HN 0.474 nan 8.280 nan 0.000 0.610 139 L N 2.903 123.746 121.223 -0.633 0.000 2.309 139 L HA 0.247 4.586 4.340 -0.000 0.000 0.282 139 L C 0.339 177.006 176.870 -0.339 0.000 1.036 139 L CA -0.701 53.792 54.840 -0.579 0.000 0.806 139 L CB 1.122 42.662 42.059 -0.865 0.000 1.220 139 L HN 0.569 nan 8.230 nan 0.000 0.429 140 H N 1.206 120.309 119.070 0.054 0.000 2.458 140 H HA 0.530 5.085 4.556 -0.001 0.000 0.330 140 H C -0.400 175.217 175.328 0.482 0.000 1.111 140 H CA -0.176 56.050 56.048 0.296 0.000 1.245 140 H CB 2.285 32.281 29.762 0.389 0.000 1.456 140 H HN 0.525 nan 8.280 nan 0.000 0.488 141 T N 1.835 116.753 114.554 0.606 0.000 2.731 141 T HA 0.512 4.862 4.350 -0.000 0.000 0.300 141 T C -0.973 174.015 174.700 0.480 0.000 1.283 141 T CA -0.757 61.656 62.100 0.521 0.000 1.005 141 T CB 1.870 70.943 68.868 0.341 0.000 1.420 141 T HN 0.607 nan 8.240 nan 0.000 0.503 142 R N 0.936 121.686 120.500 0.416 0.000 2.686 142 R HA 0.636 4.975 4.340 -0.000 0.000 0.283 142 R C -1.304 174.891 176.300 -0.176 0.000 0.978 142 R CA -0.794 55.381 56.100 0.126 0.000 0.897 142 R CB 2.067 32.434 30.300 0.111 0.000 1.192 142 R HN 0.526 nan 8.270 nan 0.000 0.457 143 L N 3.339 124.252 121.223 -0.518 0.000 2.287 143 L HA 0.498 4.838 4.340 -0.000 0.000 0.287 143 L C -1.448 174.947 176.870 -0.793 0.000 1.022 143 L CA -0.498 53.765 54.840 -0.961 0.000 0.814 143 L CB 0.504 41.894 42.059 -1.115 0.000 1.217 143 L HN 0.570 nan 8.230 nan 0.000 0.420 144 Y N 3.632 123.584 120.300 -0.579 0.000 2.602 144 Y HA 0.548 5.098 4.550 -0.000 0.000 0.330 144 Y C -0.568 174.951 175.900 -0.635 0.000 1.114 144 Y CA -0.386 57.458 58.100 -0.428 0.000 1.182 144 Y CB 1.576 39.964 38.460 -0.121 0.000 1.305 144 Y HN 0.363 nan 8.280 nan 0.000 0.502 145 F N 0.737 120.699 119.950 0.020 0.000 2.443 145 F HA 0.224 4.750 4.527 -0.000 0.000 0.335 145 F C 0.936 176.790 175.800 0.089 0.000 1.104 145 F CA -1.218 56.730 58.000 -0.086 0.000 1.013 145 F CB 1.014 39.802 39.000 -0.353 0.000 1.136 145 F HN 0.546 nan 8.300 nan 0.000 0.470 146 D N 0.103 120.702 120.400 0.332 0.000 2.312 146 D HA -0.165 4.475 4.640 -0.000 0.000 0.211 146 D C 0.749 177.183 176.300 0.224 0.000 0.964 146 D CA 0.848 54.992 54.000 0.241 0.000 0.877 146 D CB -0.480 40.443 40.800 0.204 0.000 0.924 146 D HN 0.561 nan 8.370 nan 0.000 0.515 147 D N 0.063 120.637 120.400 0.291 0.000 2.370 147 D HA -0.023 4.617 4.640 -0.000 0.000 0.230 147 D C 0.168 176.554 176.300 0.143 0.000 1.143 147 D CA -0.057 54.059 54.000 0.194 0.000 0.834 147 D CB -0.168 40.751 40.800 0.198 0.000 0.944 147 D HN 0.117 nan 8.370 nan 0.000 0.504 148 E N 0.111 120.405 120.200 0.156 0.000 3.385 148 E HA 0.304 4.654 4.350 -0.000 0.000 0.206 148 E C 1.011 177.670 176.600 0.098 0.000 0.997 148 E CA -0.299 56.172 56.400 0.120 0.000 1.278 148 E CB 1.000 30.791 29.700 0.153 0.000 1.165 148 E HN 0.254 nan 8.360 nan 0.000 0.452 149 A N 0.683 123.551 122.820 0.079 0.000 1.892 149 A HA -0.307 4.013 4.320 -0.000 0.000 0.218 149 A C 2.139 179.745 177.584 0.035 0.000 1.188 149 A CA 1.692 53.759 52.037 0.051 0.000 0.631 149 A CB -0.219 18.806 19.000 0.042 0.000 0.822 149 A HN 0.258 nan 8.150 nan 0.000 0.447 150 Q N -0.950 118.871 119.800 0.035 0.000 2.002 150 Q HA -0.141 4.199 4.340 -0.000 0.000 0.204 150 Q C 2.476 178.493 176.000 0.028 0.000 0.988 150 Q CA 1.882 57.700 55.803 0.025 0.000 0.843 150 Q CB -0.411 28.340 28.738 0.021 0.000 0.908 150 Q HN 0.696 nan 8.270 nan 0.000 0.420 151 A N 1.045 123.890 122.820 0.042 0.000 1.902 151 A HA -0.218 4.101 4.320 -0.000 0.000 0.217 151 A C 1.715 179.330 177.584 0.052 0.000 1.181 151 A CA 1.674 53.743 52.037 0.054 0.000 0.623 151 A CB -0.588 18.457 19.000 0.076 0.000 0.818 151 A HN 0.342 nan 8.150 nan 0.000 0.443 152 N N 0.676 119.404 118.700 0.047 0.000 2.223 152 N HA -0.100 4.640 4.740 -0.000 0.000 0.185 152 N C 1.739 177.214 175.510 -0.059 0.000 1.016 152 N CA 1.475 54.511 53.050 -0.023 0.000 0.863 152 N CB -0.586 37.878 38.487 -0.039 0.000 0.983 152 N HN 0.489 nan 8.380 nan 0.000 0.429 153 A N 0.985 123.791 122.820 -0.023 0.000 2.015 153 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 153 A C 1.764 179.334 177.584 -0.024 0.000 1.163 153 A CA 1.208 53.230 52.037 -0.026 0.000 0.646 153 A CB -0.033 18.961 19.000 -0.010 0.000 0.806 153 A HN 0.190 nan 8.150 nan 0.000 0.448 154 K N -1.314 119.078 120.400 -0.013 0.000 2.358 154 K HA 0.137 4.456 4.320 -0.000 0.000 0.200 154 K C 0.006 176.603 176.600 -0.005 0.000 1.030 154 K CA -0.231 56.051 56.287 -0.007 0.000 1.097 154 K CB -0.100 32.403 32.500 0.005 0.000 0.862 154 K HN 0.398 nan 8.250 nan 0.000 0.534 155 C N 4.307 123.598 119.300 -0.014 0.000 2.633 155 C HA 0.068 4.527 4.460 -0.000 0.000 0.415 155 C C -0.810 174.170 174.990 -0.018 0.000 1.393 155 C CA -1.504 57.516 59.018 0.004 0.000 1.700 155 C CB 0.373 28.107 27.740 -0.010 0.000 2.541 155 C HN 0.318 nan 8.230 nan 0.000 0.603 156 P HA -0.078 nan 4.420 nan 0.000 0.222 156 P C 1.365 178.646 177.300 -0.031 0.000 1.147 156 P CA 1.285 64.375 63.100 -0.017 0.000 0.790 156 P CB 0.052 31.745 31.700 -0.013 0.000 0.780 157 V N -0.358 119.530 119.914 -0.043 0.000 2.426 157 V HA -0.106 4.013 4.120 -0.000 0.000 0.242 157 V C 2.498 178.577 176.094 -0.025 0.000 1.036 157 V CA 0.908 63.166 62.300 -0.070 0.000 1.044 157 V CB -1.149 30.578 31.823 -0.160 0.000 0.688 157 V HN -0.010 nan 8.190 nan 0.000 0.462 158 L N 0.977 122.153 121.223 -0.078 0.000 2.079 158 L HA -0.132 4.207 4.340 -0.000 0.000 0.210 158 L C 2.077 178.915 176.870 -0.053 0.000 1.081 158 L CA 1.793 56.554 54.840 -0.131 0.000 0.752 158 L CB -1.110 40.723 42.059 -0.377 0.000 0.896 158 L HN 0.360 nan 8.230 nan 0.000 0.433 159 N N -0.805 117.869 118.700 -0.044 0.000 2.550 159 N HA -0.083 4.657 4.740 -0.000 0.000 0.186 159 N C 1.699 177.210 175.510 0.003 0.000 1.110 159 N CA 0.624 53.660 53.050 -0.022 0.000 0.912 159 N CB 0.062 38.535 38.487 -0.023 0.000 0.968 159 N HN 0.408 nan 8.380 nan 0.000 0.448 160 L N 0.578 121.815 121.223 0.024 0.000 2.418 160 L HA 0.156 4.496 4.340 -0.000 0.000 0.218 160 L C 0.529 177.438 176.870 0.065 0.000 1.125 160 L CA 0.226 55.094 54.840 0.047 0.000 0.835 160 L CB 0.101 42.197 42.059 0.061 0.000 0.953 160 L HN -0.006 nan 8.230 nan 0.000 0.454 161 I N 0.353 120.962 120.570 0.066 0.000 2.347 161 I HA -0.022 4.148 4.170 -0.000 0.000 0.294 161 I C 1.206 177.334 176.117 0.017 0.000 1.090 161 I CA -0.080 61.250 61.300 0.049 0.000 1.314 161 I CB 0.794 38.821 38.000 0.044 0.000 1.423 161 I HN 0.192 nan 8.210 nan 0.000 0.503 162 E N 4.324 124.534 120.200 0.016 0.000 2.049 162 E HA -0.200 4.150 4.350 -0.000 0.000 0.198 162 E C 0.233 176.832 176.600 -0.003 0.000 1.007 162 E CA 1.055 57.459 56.400 0.007 0.000 0.809 162 E CB 0.013 29.718 29.700 0.007 0.000 0.749 162 E HN 0.587 nan 8.360 nan 0.000 0.450 163 Q N 0.677 120.472 119.800 -0.008 0.000 2.360 163 Q HA 0.108 4.448 4.340 -0.000 0.000 0.254 163 Q C -1.775 174.213 176.000 -0.020 0.000 0.975 163 Q CA -2.023 53.771 55.803 -0.014 0.000 0.912 163 Q CB 1.161 29.889 28.738 -0.017 0.000 1.212 163 Q HN 0.036 nan 8.270 nan 0.000 0.452 164 P HA -0.255 nan 4.420 nan 0.000 0.218 164 P C 0.632 177.917 177.300 -0.026 0.000 1.154 164 P CA 1.578 64.664 63.100 -0.023 0.000 0.872 164 P CB 0.503 32.192 31.700 -0.019 0.000 0.790 165 Q N -0.449 119.337 119.800 -0.024 0.000 2.124 165 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 165 Q C 2.346 178.326 176.000 -0.035 0.000 0.977 165 Q CA 1.391 57.178 55.803 -0.027 0.000 0.850 165 Q CB -0.790 27.933 28.738 -0.026 0.000 0.901 165 Q HN 0.336 nan 8.270 nan 0.000 0.429 166 R N 0.320 120.797 120.500 -0.039 0.000 2.115 166 R HA 0.022 4.362 4.340 -0.000 0.000 0.230 166 R C 2.153 178.420 176.300 -0.055 0.000 1.111 166 R CA 0.927 56.995 56.100 -0.054 0.000 0.976 166 R CB -0.130 30.136 30.300 -0.058 0.000 0.870 166 R HN 0.285 nan 8.270 nan 0.000 0.445 167 R N 0.882 121.356 120.500 -0.043 0.000 2.096 167 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 167 R C 1.894 178.174 176.300 -0.033 0.000 1.127 167 R CA 1.235 57.307 56.100 -0.047 0.000 0.968 167 R CB -0.207 30.055 30.300 -0.063 0.000 0.861 167 R HN 0.368 nan 8.270 nan 0.000 0.440 168 E N 0.232 120.417 120.200 -0.023 0.000 2.267 168 E HA -0.164 4.186 4.350 -0.000 0.000 0.197 168 E C 1.908 178.522 176.600 0.023 0.000 0.998 168 E CA 1.641 58.041 56.400 -0.000 0.000 0.830 168 E CB -0.124 29.573 29.700 -0.005 0.000 0.751 168 E HN 0.468 nan 8.360 nan 0.000 0.491 169 T N -0.993 113.562 114.554 0.001 0.000 2.962 169 T HA -0.064 4.286 4.350 -0.000 0.000 0.270 169 T C 1.675 176.454 174.700 0.130 0.000 1.088 169 T CA 0.620 62.721 62.100 0.002 0.000 1.127 169 T CB -0.137 68.679 68.868 -0.087 0.000 0.883 169 T HN 0.116 nan 8.240 nan 0.000 0.493 170 L N 0.097 121.420 121.223 0.168 0.000 2.592 170 L HA 0.444 4.784 4.340 -0.000 0.000 0.227 170 L C 0.562 177.596 176.870 0.272 0.000 1.127 170 L CA -0.092 54.939 54.840 0.319 0.000 0.884 170 L CB -0.205 42.012 42.059 0.263 0.000 1.065 170 L HN 0.263 nan 8.230 nan 0.000 0.457 171 I N 1.230 121.921 120.570 0.201 0.000 2.312 171 I HA 0.258 4.427 4.170 -0.000 0.000 0.291 171 I C 0.682 176.917 176.117 0.197 0.000 1.031 171 I CA -0.342 61.044 61.300 0.144 0.000 1.293 171 I CB 1.098 39.156 38.000 0.096 0.000 1.403 171 I HN -0.027 nan 8.210 nan 0.000 0.484 172 A N 5.404 128.292 122.820 0.114 0.000 2.388 172 A HA 0.602 4.921 4.320 -0.000 0.000 0.257 172 A C 0.376 178.139 177.584 0.299 0.000 1.095 172 A CA -0.504 51.661 52.037 0.214 0.000 0.791 172 A CB 0.291 19.284 19.000 -0.011 0.000 1.029 172 A HN 0.748 nan 8.150 nan 0.000 0.489 173 K N 2.600 123.172 120.400 0.288 0.000 2.234 173 K HA 0.432 4.752 4.320 -0.000 0.000 0.277 173 K C 0.218 176.945 176.600 0.211 0.000 1.038 173 K CA -0.582 55.842 56.287 0.228 0.000 0.888 173 K CB 0.432 33.008 32.500 0.127 0.000 1.091 173 K HN 0.906 nan 8.250 nan 0.000 0.467 174 R N 1.382 121.962 120.500 0.133 0.000 2.590 174 R HA 0.396 4.735 4.340 -0.000 0.000 0.274 174 R C 0.044 176.245 176.300 -0.164 0.000 1.061 174 R CA 0.682 56.614 56.100 -0.280 0.000 1.081 174 R CB -0.197 29.889 30.300 -0.357 0.000 0.984 174 R HN 1.011 nan 8.270 nan 0.000 0.448 175 C N 0.525 119.693 119.300 -0.219 0.000 3.258 175 C HA 0.685 5.145 4.460 -0.000 0.000 0.376 175 C C -0.992 173.924 174.990 -0.124 0.000 1.869 175 C CA -0.995 57.953 59.018 -0.116 0.000 1.189 175 C CB 1.383 29.087 27.740 -0.059 0.000 2.230 175 C HN 0.908 nan 8.230 nan 0.000 0.432 176 E N -0.479 119.678 120.200 -0.071 0.000 2.314 176 E HA 0.722 5.071 4.350 -0.000 0.000 0.272 176 E C -1.940 174.641 176.600 -0.030 0.000 0.884 176 E CA -0.465 55.903 56.400 -0.053 0.000 0.753 176 E CB 2.369 32.041 29.700 -0.046 0.000 1.213 176 E HN 0.654 nan 8.360 nan 0.000 0.432 177 V N 4.493 124.398 119.914 -0.016 0.000 2.443 177 V HA 0.220 4.340 4.120 -0.000 0.000 0.293 177 V C -0.805 175.295 176.094 0.010 0.000 1.021 177 V CA -0.666 61.633 62.300 -0.002 0.000 0.848 177 V CB 1.663 33.487 31.823 0.001 0.000 0.998 177 V HN 0.944 nan 8.190 nan 0.000 0.424 178 D N 4.341 124.746 120.400 0.009 0.000 2.735 178 D HA -0.187 4.452 4.640 -0.000 0.000 0.235 178 D C 1.259 177.565 176.300 0.010 0.000 1.175 178 D CA 1.187 55.194 54.000 0.012 0.000 0.683 178 D CB -0.529 40.283 40.800 0.020 0.000 1.008 178 D HN 1.361 nan 8.370 nan 0.000 0.416 179 G N 0.542 109.343 108.800 0.001 0.000 2.379 179 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.297 179 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.297 179 G C 0.238 175.137 174.900 -0.002 0.000 1.004 179 G CA 1.324 46.422 45.100 -0.004 0.000 0.921 179 G HN 0.637 nan 8.290 nan 0.000 0.511 180 K N -0.238 120.163 120.400 0.002 0.000 2.371 180 K HA 0.671 4.991 4.320 -0.000 0.000 0.251 180 K C 0.277 176.873 176.600 -0.007 0.000 0.934 180 K CA -0.542 55.752 56.287 0.012 0.000 0.798 180 K CB 1.177 33.700 32.500 0.039 0.000 1.204 180 K HN -0.042 nan 8.250 nan 0.000 0.427 181 T N 2.531 117.078 114.554 -0.012 0.000 2.853 181 T HA 0.488 4.837 4.350 -0.000 0.000 0.298 181 T C -0.511 174.165 174.700 -0.040 0.000 0.978 181 T CA 0.477 62.540 62.100 -0.063 0.000 1.152 181 T CB 0.333 69.168 68.868 -0.055 0.000 0.914 181 T HN 0.657 nan 8.240 nan 0.000 0.539 182 A N 3.471 126.218 122.820 -0.122 0.000 2.569 182 A HA 0.848 5.167 4.320 -0.000 0.000 0.290 182 A C -1.914 175.575 177.584 -0.158 0.000 1.136 182 A CA -0.830 51.185 52.037 -0.036 0.000 0.710 182 A CB 1.422 20.413 19.000 -0.016 0.000 1.303 182 A HN 0.742 nan 8.150 nan 0.000 0.413 183 Y N -0.566 119.785 120.300 0.085 0.000 2.470 183 Y HA 0.630 5.179 4.550 -0.000 0.000 0.341 183 Y C 0.033 175.973 175.900 0.067 0.000 1.021 183 Y CA -0.463 57.708 58.100 0.118 0.000 1.025 183 Y CB 2.162 40.756 38.460 0.222 0.000 1.266 183 Y HN 0.799 nan 8.280 nan 0.000 0.448 184 R N 3.070 123.703 120.500 0.222 0.000 2.387 184 R HA 0.587 4.927 4.340 -0.000 0.000 0.314 184 R C -2.111 174.326 176.300 0.228 0.000 0.958 184 R CA -0.528 55.641 56.100 0.115 0.000 0.846 184 R CB 0.730 31.053 30.300 0.039 0.000 1.147 184 R HN 0.629 nan 8.270 nan 0.000 0.447 185 F N 4.628 124.592 119.950 0.024 0.000 2.646 185 F HA 0.368 4.894 4.527 -0.000 0.000 0.364 185 F C -1.280 174.623 175.800 0.171 0.000 1.137 185 F CA -1.015 57.058 58.000 0.120 0.000 1.085 185 F CB 1.031 40.150 39.000 0.197 0.000 1.331 185 F HN 0.520 nan 8.300 nan 0.000 0.472 186 D N 6.089 126.339 120.400 -0.250 0.000 2.175 186 D HA 0.456 5.096 4.640 -0.000 0.000 0.248 186 D C -0.227 175.858 176.300 -0.358 0.000 1.047 186 D CA 0.165 54.078 54.000 -0.146 0.000 0.883 186 D CB 2.256 43.077 40.800 0.034 0.000 1.180 186 D HN 0.409 nan 8.370 nan 0.000 0.438 187 I N 1.942 122.436 120.570 -0.128 0.000 2.406 187 I HA 0.315 4.485 4.170 -0.000 0.000 0.290 187 I C 0.193 176.378 176.117 0.114 0.000 0.999 187 I CA -0.712 60.529 61.300 -0.098 0.000 1.124 187 I CB 1.426 39.435 38.000 0.015 0.000 1.289 187 I HN -0.045 nan 8.210 nan 0.000 0.441 188 R N 6.422 126.961 120.500 0.065 0.000 2.275 188 R HA 0.443 4.782 4.340 -0.000 0.000 0.326 188 R C 0.605 177.013 176.300 0.180 0.000 0.973 188 R CA -0.488 55.682 56.100 0.117 0.000 0.854 188 R CB 1.483 31.786 30.300 0.006 0.000 1.156 188 R HN 0.675 nan 8.270 nan 0.000 0.487 189 I N 0.781 121.486 120.570 0.226 0.000 2.315 189 I HA -0.212 3.957 4.170 -0.000 0.000 0.248 189 I C 1.017 177.263 176.117 0.215 0.000 1.117 189 I CA 1.435 62.895 61.300 0.268 0.000 1.404 189 I CB 0.077 38.130 38.000 0.089 0.000 1.071 189 I HN 0.501 nan 8.210 nan 0.000 0.419 190 Q N -0.494 119.379 119.800 0.121 0.000 2.377 190 Q HA 0.479 4.819 4.340 -0.000 0.000 0.279 190 Q C -0.336 175.683 176.000 0.032 0.000 1.049 190 Q CA 0.047 55.893 55.803 0.071 0.000 0.825 190 Q CB 2.218 30.983 28.738 0.044 0.000 1.401 190 Q HN 0.276 nan 8.270 nan 0.000 0.404 191 G N 1.975 110.783 108.800 0.013 0.000 2.508 191 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.220 191 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.220 191 G C -0.861 174.023 174.900 -0.027 0.000 1.287 191 G CA -0.225 44.868 45.100 -0.011 0.000 0.916 191 G HN 0.670 nan 8.290 nan 0.000 0.574 192 E N 1.510 121.684 120.200 -0.044 0.000 2.493 192 E HA 0.357 4.706 4.350 -0.000 0.000 0.255 192 E C 1.315 177.873 176.600 -0.070 0.000 0.999 192 E CA 1.382 57.748 56.400 -0.056 0.000 0.934 192 E CB -0.233 29.425 29.700 -0.070 0.000 0.940 192 E HN 2.233 nan 8.360 nan 0.000 0.473 193 G N 3.862 112.622 108.800 -0.067 0.000 2.160 193 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.251 193 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.251 193 G C 0.131 174.979 174.900 -0.086 0.000 1.008 193 G CA 0.465 45.518 45.100 -0.079 0.000 0.724 193 G HN 0.654 nan 8.290 nan 0.000 0.514 194 E N 0.901 121.060 120.200 -0.069 0.000 2.465 194 E HA 0.266 4.615 4.350 -0.000 0.000 0.260 194 E C 0.639 177.138 176.600 -0.169 0.000 0.980 194 E CA 0.342 56.703 56.400 -0.066 0.000 0.927 194 E CB 0.246 29.937 29.700 -0.015 0.000 0.934 194 E HN 0.236 nan 8.360 nan 0.000 0.459 195 T N 3.297 117.679 114.554 -0.287 0.000 2.930 195 T HA 0.076 4.425 4.350 -0.000 0.000 0.306 195 T C -0.036 174.150 174.700 -0.857 0.000 1.045 195 T CA -0.651 61.123 62.100 -0.543 0.000 1.134 195 T CB 0.925 69.395 68.868 -0.663 0.000 0.961 195 T HN 0.271 nan 8.240 nan 0.000 0.545 196 V N 4.103 123.641 119.914 -0.626 0.000 2.655 196 V HA 0.243 4.363 4.120 -0.000 0.000 0.300 196 V C -0.314 175.217 176.094 -0.938 0.000 1.044 196 V CA 0.264 62.188 62.300 -0.626 0.000 1.095 196 V CB -0.307 31.221 31.823 -0.493 0.000 0.952 196 V HN 0.635 nan 8.190 nan 0.000 0.485 197 F N 4.100 123.815 119.950 -0.392 0.000 2.551 197 F HA 0.716 5.243 4.527 -0.000 0.000 0.316 197 F C -0.250 175.354 175.800 -0.327 0.000 1.089 197 F CA -0.851 56.969 58.000 -0.299 0.000 0.915 197 F CB 1.482 40.404 39.000 -0.131 0.000 1.186 197 F HN 0.243 nan 8.300 nan 0.000 0.456 198 F N 0.371 120.515 119.950 0.323 0.000 2.518 198 F HA 0.567 5.094 4.527 -0.001 0.000 0.338 198 F C -0.345 175.550 175.800 0.159 0.000 1.065 198 F CA -0.926 57.222 58.000 0.247 0.000 1.012 198 F CB 1.163 40.367 39.000 0.341 0.000 1.297 198 F HN 0.267 nan 8.300 nan 0.000 0.489 199 D N 0.059 120.659 120.400 0.332 0.000 2.964 199 D HA 0.524 5.164 4.640 -0.000 0.000 0.234 199 D C -1.356 174.997 176.300 0.089 0.000 1.223 199 D CA -0.212 53.812 54.000 0.041 0.000 0.889 199 D CB 1.301 42.128 40.800 0.044 0.000 1.609 199 D HN 0.269 nan 8.370 nan 0.000 0.523 200 F N 0.000 119.944 119.950 -0.009 0.000 2.286 200 F HA 0.000 4.527 4.527 0.000 0.000 0.279 200 F CA 0.000 57.966 58.000 -0.056 0.000 1.383 200 F CB 0.000 38.929 39.000 -0.119 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574