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 3br6_1_D DATA FIRST_RESID 2 DATA SEQUENCE NLKDKILGVA KELFIKNGYN ATTTGEIVKL SESSKGNLYY HFKTKENLFL DATA SEQUENCE EILNIEESKW QEQWKSEQIK AKTNREKFYL YNELSLTTEY YYPLQNAIIE DATA SEQUENCE FYTEYYKTNS INEKMNKLQN KYIDAYHVIF KEGNLNGEWS INDVNAVSKI DATA SEQUENCE AANAVNGIVT FTHEQNINER IKLMNKFSQI FLNGLS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.562 175.510 0.087 0.000 1.280 2 N CA 0.000 53.115 53.050 0.108 0.000 0.885 2 N CB 0.000 38.577 38.487 0.149 0.000 1.341 3 L N 3.037 124.310 121.223 0.083 0.000 2.382 3 L HA 0.083 4.422 4.340 -0.001 0.000 0.259 3 L C 1.861 178.777 176.870 0.076 0.000 1.291 3 L CA 0.127 55.005 54.840 0.063 0.000 1.176 3 L CB -0.015 42.081 42.059 0.061 0.000 1.373 3 L HN 0.453 nan 8.230 nan 0.000 0.426 4 K N 1.065 121.459 120.400 -0.011 0.000 2.116 4 K HA -0.108 4.212 4.320 -0.001 0.000 0.203 4 K C 0.891 177.565 176.600 0.124 0.000 1.052 4 K CA 1.020 57.275 56.287 -0.054 0.000 0.952 4 K CB 0.359 32.552 32.500 -0.512 0.000 0.729 4 K HN 0.496 nan 8.250 nan 0.000 0.446 5 D N 0.901 121.338 120.400 0.062 0.000 2.348 5 D HA -0.109 4.530 4.640 -0.001 0.000 0.216 5 D C 1.581 177.920 176.300 0.065 0.000 0.970 5 D CA 0.691 54.735 54.000 0.074 0.000 0.889 5 D CB 0.209 41.035 40.800 0.044 0.000 0.912 5 D HN 0.143 nan 8.370 nan 0.000 0.524 6 K N 1.105 121.545 120.400 0.066 0.000 2.062 6 K HA -0.041 4.278 4.320 -0.001 0.000 0.205 6 K C 1.888 178.516 176.600 0.047 0.000 1.051 6 K CA 0.609 56.927 56.287 0.052 0.000 0.941 6 K CB -0.196 32.337 32.500 0.054 0.000 0.719 6 K HN -0.045 nan 8.250 nan 0.000 0.440 7 I N 0.942 121.561 120.570 0.082 0.000 2.226 7 I HA -0.228 3.941 4.170 -0.001 0.000 0.245 7 I C 2.163 178.246 176.117 -0.057 0.000 1.100 7 I CA 1.165 62.488 61.300 0.038 0.000 1.374 7 I CB -0.858 37.222 38.000 0.134 0.000 1.057 7 I HN 0.162 nan 8.210 nan 0.000 0.413 8 L N 0.639 121.849 121.223 -0.022 0.000 2.042 8 L HA -0.147 4.193 4.340 -0.001 0.000 0.210 8 L C 2.695 179.554 176.870 -0.019 0.000 1.076 8 L CA 1.695 56.507 54.840 -0.047 0.000 0.749 8 L CB -1.007 41.078 42.059 0.042 0.000 0.893 8 L HN 0.277 nan 8.230 nan 0.000 0.432 9 G N -0.771 108.030 108.800 0.002 0.000 2.404 9 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.215 9 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.215 9 G C 1.561 176.444 174.900 -0.027 0.000 1.174 9 G CA 0.917 46.020 45.100 0.004 0.000 0.780 9 G HN 0.196 nan 8.290 nan 0.000 0.537 10 V N 1.651 121.537 119.914 -0.048 0.000 2.358 10 V HA -0.102 4.018 4.120 -0.001 0.000 0.246 10 V C 3.331 179.326 176.094 -0.164 0.000 1.047 10 V CA 1.944 64.195 62.300 -0.082 0.000 1.035 10 V CB -0.960 30.821 31.823 -0.069 0.000 0.658 10 V HN 0.472 nan 8.190 nan 0.000 0.452 11 A N 0.112 122.807 122.820 -0.207 0.000 1.883 11 A HA -0.306 4.013 4.320 -0.001 0.000 0.217 11 A C 2.355 179.713 177.584 -0.376 0.000 1.186 11 A CA 2.403 54.192 52.037 -0.414 0.000 0.624 11 A CB -0.586 18.255 19.000 -0.265 0.000 0.822 11 A HN 0.534 nan 8.150 nan 0.000 0.444 12 K N -0.654 119.708 120.400 -0.063 0.000 2.044 12 K HA -0.257 4.062 4.320 -0.001 0.000 0.210 12 K C 1.953 178.580 176.600 0.047 0.000 1.049 12 K CA 2.042 58.381 56.287 0.086 0.000 0.927 12 K CB -0.161 32.383 32.500 0.074 0.000 0.713 12 K HN 0.388 nan 8.250 nan 0.000 0.443 13 E N 0.390 120.573 120.200 -0.027 0.000 2.285 13 E HA -0.023 4.327 4.350 -0.001 0.000 0.194 13 E C 1.820 178.393 176.600 -0.046 0.000 0.997 13 E CA 0.523 56.911 56.400 -0.019 0.000 0.845 13 E CB 0.092 29.777 29.700 -0.024 0.000 0.782 13 E HN 0.343 nan 8.360 nan 0.000 0.491 14 L N -0.817 120.318 121.223 -0.147 0.000 2.095 14 L HA -0.038 4.301 4.340 -0.001 0.000 0.204 14 L C 1.680 178.510 176.870 -0.067 0.000 1.080 14 L CA 0.534 55.270 54.840 -0.173 0.000 0.759 14 L CB -0.315 41.554 42.059 -0.318 0.000 0.914 14 L HN 0.143 nan 8.230 nan 0.000 0.439 15 F N 0.147 120.131 119.950 0.057 0.000 2.216 15 F HA -0.157 4.369 4.527 -0.001 0.000 0.300 15 F C 2.276 178.124 175.800 0.079 0.000 1.085 15 F CA 0.974 59.033 58.000 0.097 0.000 1.326 15 F CB -0.754 38.380 39.000 0.223 0.000 1.027 15 F HN -0.034 nan 8.300 nan 0.000 0.497 16 I N 0.228 120.931 120.570 0.221 0.000 2.286 16 I HA -0.233 3.936 4.170 -0.001 0.000 0.245 16 I C 2.689 178.856 176.117 0.082 0.000 1.104 16 I CA 1.600 62.970 61.300 0.116 0.000 1.397 16 I CB -0.866 37.172 38.000 0.064 0.000 1.072 16 I HN 0.096 nan 8.210 nan 0.000 0.417 17 K N 0.635 121.073 120.400 0.063 0.000 2.001 17 K HA -0.117 4.202 4.320 -0.001 0.000 0.208 17 K C 1.760 178.394 176.600 0.056 0.000 1.048 17 K CA 2.037 58.350 56.287 0.043 0.000 0.932 17 K CB -0.871 31.638 32.500 0.014 0.000 0.715 17 K HN 0.349 nan 8.250 nan 0.000 0.437 18 N N -1.099 117.643 118.700 0.069 0.000 2.407 18 N HA 0.227 4.966 4.740 -0.001 0.000 0.182 18 N C 0.872 176.446 175.510 0.107 0.000 1.079 18 N CA 0.970 54.062 53.050 0.071 0.000 0.882 18 N CB 1.138 39.652 38.487 0.045 0.000 1.106 18 N HN 0.727 nan 8.380 nan 0.000 0.461 19 G N 0.458 109.360 108.800 0.169 0.000 2.661 19 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.685 19 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.685 19 G C 0.083 175.150 174.900 0.277 0.000 1.298 19 G CA -0.085 45.129 45.100 0.190 0.000 0.855 19 G HN 0.136 nan 8.290 nan 0.000 0.560 20 Y N 0.918 121.219 120.300 0.001 0.000 2.109 20 Y HA -0.086 4.464 4.550 -0.001 0.000 0.285 20 Y C 2.814 178.730 175.900 0.027 0.000 1.131 20 Y CA 2.776 60.775 58.100 -0.168 0.000 1.121 20 Y CB -0.526 37.635 38.460 -0.498 0.000 0.987 20 Y HN 0.664 nan 8.280 nan 0.000 0.495 21 N N -0.087 118.647 118.700 0.057 0.000 2.069 21 N HA -0.199 4.540 4.740 -0.001 0.000 0.191 21 N C 1.679 177.163 175.510 -0.043 0.000 1.031 21 N CA 1.264 54.303 53.050 -0.019 0.000 0.852 21 N CB -0.407 38.108 38.487 0.046 0.000 1.018 21 N HN 0.426 nan 8.380 nan 0.000 0.423 22 A N -0.013 122.813 122.820 0.010 0.000 2.235 22 A HA 0.048 4.367 4.320 -0.001 0.000 0.208 22 A C 0.486 178.069 177.584 -0.001 0.000 1.172 22 A CA 0.577 52.619 52.037 0.008 0.000 0.786 22 A CB -0.052 18.963 19.000 0.026 0.000 0.804 22 A HN 0.089 nan 8.150 nan 0.000 0.479 23 T N 1.009 115.564 114.554 0.001 0.000 2.781 23 T HA 0.354 4.704 4.350 -0.001 0.000 0.305 23 T C 0.163 174.833 174.700 -0.050 0.000 1.001 23 T CA 0.005 62.090 62.100 -0.025 0.000 0.950 23 T CB 0.762 69.623 68.868 -0.012 0.000 0.955 23 T HN 0.325 nan 8.240 nan 0.000 0.471 24 T N 2.158 116.683 114.554 -0.048 0.000 2.868 24 T HA 0.127 4.477 4.350 -0.001 0.000 0.292 24 T C 1.758 176.443 174.700 -0.024 0.000 1.028 24 T CA -0.135 61.947 62.100 -0.030 0.000 1.059 24 T CB 0.786 69.644 68.868 -0.016 0.000 0.991 24 T HN 0.493 nan 8.240 nan 0.000 0.531 25 T N 3.076 117.639 114.554 0.015 0.000 2.777 25 T HA 0.052 4.402 4.350 -0.001 0.000 0.266 25 T C 2.084 176.799 174.700 0.024 0.000 1.040 25 T CA 1.559 63.685 62.100 0.043 0.000 1.141 25 T CB -0.913 68.025 68.868 0.117 0.000 0.868 25 T HN 0.816 nan 8.240 nan 0.000 0.444 26 G N 0.909 109.720 108.800 0.018 0.000 2.469 26 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.219 26 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.219 26 G C 1.383 176.278 174.900 -0.008 0.000 1.150 26 G CA 1.242 46.346 45.100 0.007 0.000 0.763 26 G HN 0.563 nan 8.290 nan 0.000 0.561 27 E N -0.104 120.082 120.200 -0.022 0.000 2.047 27 E HA -0.097 4.252 4.350 -0.001 0.000 0.191 27 E C 2.578 179.146 176.600 -0.053 0.000 0.987 27 E CA 0.626 57.003 56.400 -0.039 0.000 0.799 27 E CB -0.134 29.535 29.700 -0.052 0.000 0.752 27 E HN 0.384 nan 8.360 nan 0.000 0.449 28 I N 0.817 121.344 120.570 -0.071 0.000 2.068 28 I HA -0.311 3.859 4.170 -0.001 0.000 0.238 28 I C 2.499 178.595 176.117 -0.036 0.000 1.046 28 I CA 1.226 62.473 61.300 -0.089 0.000 1.306 28 I CB -0.964 36.980 38.000 -0.093 0.000 1.023 28 I HN 0.145 nan 8.210 nan 0.000 0.399 29 V N 1.200 121.115 119.914 0.002 0.000 2.233 29 V HA -0.325 3.794 4.120 -0.001 0.000 0.247 29 V C 3.108 179.211 176.094 0.015 0.000 1.050 29 V CA 3.037 65.355 62.300 0.029 0.000 1.010 29 V CB -1.252 30.600 31.823 0.048 0.000 0.637 29 V HN 0.570 nan 8.190 nan 0.000 0.444 30 K N -0.595 119.807 120.400 0.004 0.000 2.063 30 K HA -0.179 4.140 4.320 -0.001 0.000 0.208 30 K C 1.935 178.533 176.600 -0.004 0.000 1.048 30 K CA 2.146 58.433 56.287 -0.000 0.000 0.928 30 K CB -0.932 31.565 32.500 -0.005 0.000 0.713 30 K HN 0.340 nan 8.250 nan 0.000 0.442 31 L N 1.405 122.620 121.223 -0.014 0.000 2.552 31 L HA 0.079 4.418 4.340 -0.001 0.000 0.227 31 L C 1.747 178.610 176.870 -0.012 0.000 1.146 31 L CA 1.693 56.523 54.840 -0.018 0.000 0.858 31 L CB 0.046 42.085 42.059 -0.033 0.000 0.969 31 L HN 0.528 nan 8.230 nan 0.000 0.451 32 S N -2.146 113.552 115.700 -0.003 0.000 2.602 32 S HA 0.374 4.844 4.470 -0.001 0.000 0.240 32 S C 0.881 175.495 174.600 0.023 0.000 0.992 32 S CA 0.339 58.545 58.200 0.010 0.000 0.971 32 S CB -0.138 63.072 63.200 0.017 0.000 0.855 32 S HN 0.370 nan 8.310 nan 0.000 0.481 33 E N -0.459 119.751 120.200 0.016 0.000 2.440 33 E HA -0.214 4.135 4.350 -0.001 0.000 0.246 33 E C 0.179 176.796 176.600 0.028 0.000 1.165 33 E CA 1.115 57.526 56.400 0.018 0.000 0.726 33 E CB -2.536 27.174 29.700 0.016 0.000 1.271 33 E HN 0.747 nan 8.360 nan 0.000 0.397 34 S N -1.653 114.068 115.700 0.036 0.000 2.855 34 S HA 0.866 5.336 4.470 -0.001 0.000 0.308 34 S C -0.066 174.560 174.600 0.043 0.000 1.077 34 S CA 0.411 58.643 58.200 0.053 0.000 0.896 34 S CB 2.059 65.312 63.200 0.088 0.000 1.339 34 S HN 1.358 nan 8.310 nan 0.000 0.602 35 S N -0.625 115.109 115.700 0.057 0.000 2.542 35 S HA 0.600 5.069 4.470 -0.001 0.000 0.293 35 S C 0.684 175.320 174.600 0.060 0.000 1.089 35 S CA 0.118 58.339 58.200 0.035 0.000 0.961 35 S CB 1.294 64.500 63.200 0.010 0.000 1.062 35 S HN 0.852 nan 8.310 nan 0.000 0.483 36 K N 2.406 122.819 120.400 0.022 0.000 2.283 36 K HA 0.093 4.412 4.320 -0.001 0.000 0.202 36 K C 1.962 178.544 176.600 -0.030 0.000 1.048 36 K CA 1.762 58.058 56.287 0.016 0.000 0.948 36 K CB -1.343 31.122 32.500 -0.060 0.000 0.742 36 K HN 0.878 nan 8.250 nan 0.000 0.458 37 G N 0.759 109.530 108.800 -0.049 0.000 2.430 37 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.216 37 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.216 37 G C 1.706 176.673 174.900 0.111 0.000 1.146 37 G CA 0.933 46.018 45.100 -0.027 0.000 0.793 37 G HN 0.622 nan 8.290 nan 0.000 0.537 38 N N 0.441 119.202 118.700 0.101 0.000 2.188 38 N HA -0.018 4.721 4.740 -0.001 0.000 0.184 38 N C 2.094 177.802 175.510 0.329 0.000 1.018 38 N CA 0.882 54.023 53.050 0.151 0.000 0.858 38 N CB -0.332 38.234 38.487 0.131 0.000 0.989 38 N HN 0.327 nan 8.380 nan 0.000 0.426 39 L N -0.722 120.724 121.223 0.372 0.000 2.017 39 L HA -0.186 4.154 4.340 -0.001 0.000 0.208 39 L C 1.775 178.988 176.870 0.571 0.000 1.073 39 L CA 1.348 56.504 54.840 0.526 0.000 0.745 39 L CB -0.416 41.892 42.059 0.414 0.000 0.894 39 L HN 0.297 nan 8.230 nan 0.000 0.432 40 Y N -2.167 118.275 120.300 0.237 0.000 2.224 40 Y HA -0.365 4.185 4.550 -0.001 0.000 0.289 40 Y C 2.456 178.446 175.900 0.150 0.000 1.146 40 Y CA 1.453 59.664 58.100 0.185 0.000 1.182 40 Y CB -0.249 38.291 38.460 0.134 0.000 0.983 40 Y HN 0.243 nan 8.280 nan 0.000 0.524 41 Y N 0.049 120.437 120.300 0.148 0.000 2.114 41 Y HA -0.322 4.228 4.550 -0.001 0.000 0.284 41 Y C 2.521 178.319 175.900 -0.169 0.000 1.143 41 Y CA 1.952 60.016 58.100 -0.061 0.000 1.135 41 Y CB -0.526 37.816 38.460 -0.196 0.000 0.980 41 Y HN 0.147 nan 8.280 nan 0.000 0.499 42 H N -1.973 117.064 119.070 -0.054 0.000 2.384 42 H HA 0.031 4.586 4.556 -0.001 0.000 0.300 42 H C 1.407 176.371 175.328 -0.606 0.000 1.057 42 H CA 1.746 57.497 56.048 -0.495 0.000 1.370 42 H CB -0.323 28.943 29.762 -0.826 0.000 1.417 42 H HN 0.419 nan 8.280 nan 0.000 0.527 43 F N -0.192 119.855 119.950 0.161 0.000 2.728 43 F HA 0.176 4.702 4.527 -0.001 0.000 0.314 43 F C 1.245 177.052 175.800 0.012 0.000 1.094 43 F CA -0.149 57.905 58.000 0.089 0.000 1.217 43 F CB 0.685 39.758 39.000 0.120 0.000 1.056 43 F HN -0.103 nan 8.300 nan 0.000 0.577 44 K N -0.678 119.786 120.400 0.107 0.000 10.062 44 K HA -0.268 4.051 4.320 -0.001 0.000 0.515 44 K C 0.782 177.221 176.600 -0.268 0.000 0.373 44 K CA 1.906 58.156 56.287 -0.062 0.000 1.953 44 K CB -1.441 31.038 32.500 -0.034 0.000 0.729 44 K HN 0.328 nan 8.250 nan 0.000 1.124 45 T N -0.883 113.610 114.554 -0.103 0.000 2.916 45 T HA 0.485 4.835 4.350 -0.001 0.000 0.292 45 T C 0.578 175.311 174.700 0.056 0.000 1.064 45 T CA -0.234 61.797 62.100 -0.115 0.000 1.011 45 T CB 2.209 71.051 68.868 -0.044 0.000 1.152 45 T HN 0.337 nan 8.240 nan 0.000 0.510 46 K N 0.410 120.875 120.400 0.109 0.000 2.025 46 K HA -0.128 4.192 4.320 -0.001 0.000 0.207 46 K C 1.984 178.784 176.600 0.333 0.000 1.049 46 K CA 2.296 58.716 56.287 0.221 0.000 0.933 46 K CB -0.217 32.411 32.500 0.213 0.000 0.714 46 K HN 0.773 nan 8.250 nan 0.000 0.438 47 E N 0.767 121.182 120.200 0.359 0.000 2.118 47 E HA -0.268 4.082 4.350 -0.001 0.000 0.195 47 E C 1.779 178.525 176.600 0.242 0.000 0.992 47 E CA 1.787 58.435 56.400 0.414 0.000 0.804 47 E CB -0.513 29.275 29.700 0.146 0.000 0.741 47 E HN 0.252 nan 8.360 nan 0.000 0.458 48 N N 0.349 119.141 118.700 0.152 0.000 2.058 48 N HA -0.146 4.593 4.740 -0.001 0.000 0.191 48 N C 1.816 177.412 175.510 0.143 0.000 1.037 48 N CA 1.434 54.553 53.050 0.116 0.000 0.848 48 N CB -0.458 38.092 38.487 0.105 0.000 1.021 48 N HN 0.339 nan 8.380 nan 0.000 0.422 49 L N 0.335 121.665 121.223 0.179 0.000 2.021 49 L HA -0.146 4.193 4.340 -0.001 0.000 0.215 49 L C 2.218 179.148 176.870 0.099 0.000 1.074 49 L CA 1.759 56.651 54.840 0.086 0.000 0.760 49 L CB -1.297 40.732 42.059 -0.049 0.000 0.889 49 L HN 0.265 nan 8.230 nan 0.000 0.433 50 F N -0.758 119.189 119.950 -0.005 0.000 2.146 50 F HA -0.185 4.341 4.527 -0.001 0.000 0.298 50 F C 2.105 177.735 175.800 -0.282 0.000 1.096 50 F CA 1.600 59.497 58.000 -0.173 0.000 1.275 50 F CB -0.101 38.676 39.000 -0.373 0.000 1.008 50 F HN 0.069 nan 8.300 nan 0.000 0.480 51 L N 0.211 121.247 121.223 -0.312 0.000 2.042 51 L HA -0.247 4.093 4.340 -0.001 0.000 0.210 51 L C 2.464 179.199 176.870 -0.225 0.000 1.076 51 L CA 1.970 56.612 54.840 -0.331 0.000 0.749 51 L CB -0.806 41.177 42.059 -0.127 0.000 0.893 51 L HN 0.258 nan 8.230 nan 0.000 0.432 52 E N 0.508 120.650 120.200 -0.097 0.000 2.110 52 E HA -0.219 4.130 4.350 -0.001 0.000 0.193 52 E C 2.306 178.867 176.600 -0.065 0.000 0.988 52 E CA 1.017 57.402 56.400 -0.024 0.000 0.804 52 E CB 0.123 29.890 29.700 0.111 0.000 0.745 52 E HN 0.384 nan 8.360 nan 0.000 0.458 53 I N 0.840 121.339 120.570 -0.118 0.000 2.179 53 I HA -0.276 3.893 4.170 -0.001 0.000 0.242 53 I C 2.608 178.606 176.117 -0.198 0.000 1.088 53 I CA 0.982 62.209 61.300 -0.122 0.000 1.357 53 I CB -0.656 37.288 38.000 -0.092 0.000 1.051 53 I HN 0.296 nan 8.210 nan 0.000 0.409 54 L N 0.910 121.898 121.223 -0.391 0.000 2.079 54 L HA -0.245 4.094 4.340 -0.001 0.000 0.210 54 L C 2.421 179.198 176.870 -0.155 0.000 1.081 54 L CA 1.475 56.104 54.840 -0.352 0.000 0.752 54 L CB -0.408 41.320 42.059 -0.552 0.000 0.896 54 L HN 0.307 nan 8.230 nan 0.000 0.433 55 N N -0.225 118.392 118.700 -0.138 0.000 2.188 55 N HA -0.156 4.583 4.740 -0.001 0.000 0.184 55 N C 1.745 177.216 175.510 -0.066 0.000 1.018 55 N CA 1.373 54.373 53.050 -0.083 0.000 0.858 55 N CB -0.073 38.376 38.487 -0.063 0.000 0.989 55 N HN 0.249 nan 8.380 nan 0.000 0.426 56 I N 2.052 122.586 120.570 -0.060 0.000 2.142 56 I HA -0.172 3.997 4.170 -0.001 0.000 0.240 56 I C 2.169 178.240 176.117 -0.077 0.000 1.078 56 I CA 1.142 62.407 61.300 -0.059 0.000 1.343 56 I CB -1.380 36.599 38.000 -0.034 0.000 1.046 56 I HN 0.091 nan 8.210 nan 0.000 0.405 57 E N 1.046 121.229 120.200 -0.027 0.000 2.051 57 E HA -0.217 4.132 4.350 -0.001 0.000 0.192 57 E C 2.331 178.969 176.600 0.064 0.000 0.991 57 E CA 1.848 58.275 56.400 0.046 0.000 0.799 57 E CB -0.522 29.270 29.700 0.155 0.000 0.748 57 E HN 0.684 nan 8.360 nan 0.000 0.449 58 E N 1.251 121.460 120.200 0.014 0.000 2.118 58 E HA -0.181 4.168 4.350 -0.001 0.000 0.195 58 E C 1.988 178.566 176.600 -0.037 0.000 0.992 58 E CA 1.576 57.929 56.400 -0.079 0.000 0.804 58 E CB -0.821 28.789 29.700 -0.151 0.000 0.741 58 E HN 0.198 nan 8.360 nan 0.000 0.458 59 S N -0.052 115.613 115.700 -0.058 0.000 2.355 59 S HA -0.172 4.297 4.470 -0.001 0.000 0.222 59 S C 2.146 176.691 174.600 -0.092 0.000 1.031 59 S CA 1.567 59.724 58.200 -0.071 0.000 0.993 59 S CB -0.157 62.998 63.200 -0.075 0.000 0.859 59 S HN 0.566 nan 8.310 nan 0.000 0.453 60 K N 0.071 120.365 120.400 -0.176 0.000 2.103 60 K HA -0.094 4.226 4.320 -0.001 0.000 0.204 60 K C 2.057 178.585 176.600 -0.121 0.000 1.052 60 K CA 1.056 57.141 56.287 -0.338 0.000 0.945 60 K CB -0.442 31.504 32.500 -0.923 0.000 0.722 60 K HN 0.681 nan 8.250 nan 0.000 0.443 61 W N 2.474 123.689 121.300 -0.141 0.000 2.388 61 W HA -0.298 4.362 4.660 -0.000 0.000 0.294 61 W C 2.242 178.829 176.519 0.114 0.000 1.212 61 W CA 1.855 59.259 57.345 0.099 0.000 1.271 61 W CB 0.041 29.578 29.460 0.129 0.000 1.126 61 W HN 0.179 nan 8.180 nan 0.000 0.535 62 Q N 0.871 120.590 119.800 -0.136 0.000 2.050 62 Q HA -0.253 4.087 4.340 -0.001 0.000 0.202 62 Q C 1.947 177.868 176.000 -0.133 0.000 0.980 62 Q CA 3.279 58.970 55.803 -0.186 0.000 0.840 62 Q CB -1.695 26.991 28.738 -0.087 0.000 0.898 62 Q HN 0.634 nan 8.270 nan 0.000 0.424 63 E N 0.606 120.756 120.200 -0.084 0.000 2.058 63 E HA -0.297 4.052 4.350 -0.001 0.000 0.194 63 E C 1.907 178.480 176.600 -0.045 0.000 0.997 63 E CA 1.714 58.078 56.400 -0.061 0.000 0.801 63 E CB -0.700 28.972 29.700 -0.046 0.000 0.746 63 E HN 0.852 nan 8.360 nan 0.000 0.450 64 Q N -1.482 118.324 119.800 0.010 0.000 2.119 64 Q HA -0.121 4.218 4.340 -0.001 0.000 0.201 64 Q C 2.197 178.187 176.000 -0.017 0.000 0.972 64 Q CA 1.486 57.337 55.803 0.079 0.000 0.847 64 Q CB -0.264 28.668 28.738 0.323 0.000 0.903 64 Q HN 0.869 nan 8.270 nan 0.000 0.433 65 W N 1.197 122.231 121.300 -0.444 0.000 2.418 65 W HA -0.197 4.463 4.660 -0.001 0.000 0.292 65 W C 2.041 178.432 176.519 -0.213 0.000 1.213 65 W CA 1.795 58.877 57.345 -0.438 0.000 1.283 65 W CB 0.053 29.101 29.460 -0.687 0.000 1.119 65 W HN 0.126 nan 8.180 nan 0.000 0.542 66 K N 0.954 121.159 120.400 -0.324 0.000 2.063 66 K HA -0.204 4.116 4.320 -0.001 0.000 0.208 66 K C 1.783 178.192 176.600 -0.317 0.000 1.048 66 K CA 2.387 58.455 56.287 -0.364 0.000 0.928 66 K CB -1.366 31.017 32.500 -0.194 0.000 0.713 66 K HN 0.361 nan 8.250 nan 0.000 0.442 67 S N 0.687 116.266 115.700 -0.202 0.000 2.387 67 S HA -0.078 4.391 4.470 -0.001 0.000 0.226 67 S C 1.999 176.508 174.600 -0.152 0.000 1.026 67 S CA 1.265 59.382 58.200 -0.138 0.000 0.972 67 S CB 0.060 63.223 63.200 -0.061 0.000 0.814 67 S HN 0.741 nan 8.310 nan 0.000 0.477 68 E N 1.456 121.556 120.200 -0.166 0.000 2.140 68 E HA -0.100 4.250 4.350 -0.001 0.000 0.191 68 E C 2.316 178.784 176.600 -0.220 0.000 0.973 68 E CA 0.565 56.903 56.400 -0.105 0.000 0.829 68 E CB -0.186 29.538 29.700 0.040 0.000 0.781 68 E HN 0.692 nan 8.360 nan 0.000 0.466 69 Q N 1.111 120.564 119.800 -0.579 0.000 2.268 69 Q HA -0.226 4.114 4.340 -0.001 0.000 0.210 69 Q C 2.098 177.879 176.000 -0.365 0.000 0.988 69 Q CA 1.280 56.588 55.803 -0.825 0.000 0.883 69 Q CB -0.487 27.239 28.738 -1.685 0.000 0.911 69 Q HN 0.200 nan 8.270 nan 0.000 0.430 70 I N 1.912 122.321 120.570 -0.269 0.000 2.423 70 I HA -0.229 3.940 4.170 -0.001 0.000 0.254 70 I C 2.401 178.467 176.117 -0.084 0.000 1.151 70 I CA 2.138 63.345 61.300 -0.155 0.000 1.421 70 I CB -0.699 37.226 38.000 -0.125 0.000 1.079 70 I HN 0.349 nan 8.210 nan 0.000 0.431 71 K N 0.660 121.022 120.400 -0.062 0.000 2.362 71 K HA 0.366 4.685 4.320 -0.001 0.000 0.200 71 K C 1.220 177.829 176.600 0.015 0.000 1.046 71 K CA 1.004 57.282 56.287 -0.015 0.000 0.952 71 K CB -1.344 31.158 32.500 0.004 0.000 0.753 71 K HN 0.561 nan 8.250 nan 0.000 0.466 72 A N 0.640 123.475 122.820 0.025 0.000 2.294 72 A HA 0.559 4.879 4.320 -0.001 0.000 0.316 72 A C 1.559 179.170 177.584 0.044 0.000 1.359 72 A CA 0.212 52.293 52.037 0.074 0.000 0.956 72 A CB 0.546 19.643 19.000 0.162 0.000 1.155 72 A HN 0.537 nan 8.150 nan 0.000 0.544 73 K N 1.617 122.039 120.400 0.036 0.000 2.031 73 K HA 0.066 4.385 4.320 -0.001 0.000 0.205 73 K C 1.227 177.839 176.600 0.019 0.000 1.049 73 K CA 1.847 58.142 56.287 0.014 0.000 0.939 73 K CB -1.120 31.384 32.500 0.006 0.000 0.717 73 K HN 1.093 nan 8.250 nan 0.000 0.438 74 T N -1.573 113.005 114.554 0.039 0.000 2.904 74 T HA 0.166 4.516 4.350 -0.001 0.000 0.290 74 T C 0.680 175.425 174.700 0.076 0.000 1.018 74 T CA -0.343 61.774 62.100 0.028 0.000 1.075 74 T CB 1.129 70.019 68.868 0.038 0.000 0.986 74 T HN 0.289 nan 8.240 nan 0.000 0.523 75 N N 0.382 119.099 118.700 0.029 0.000 2.396 75 N HA -0.071 4.669 4.740 -0.001 0.000 0.180 75 N C 1.964 177.663 175.510 0.315 0.000 1.028 75 N CA 0.353 53.482 53.050 0.132 0.000 0.893 75 N CB -0.146 38.383 38.487 0.069 0.000 0.967 75 N HN 0.633 nan 8.380 nan 0.000 0.440 76 R N 1.571 122.222 120.500 0.252 0.000 2.073 76 R HA -0.155 4.184 4.340 -0.001 0.000 0.234 76 R C 2.259 178.883 176.300 0.539 0.000 1.134 76 R CA 1.940 58.324 56.100 0.474 0.000 0.952 76 R CB -0.127 30.389 30.300 0.360 0.000 0.850 76 R HN 0.252 nan 8.270 nan 0.000 0.433 77 E N 1.277 121.721 120.200 0.407 0.000 2.204 77 E HA -0.170 4.179 4.350 -0.001 0.000 0.194 77 E C 1.779 178.625 176.600 0.409 0.000 0.989 77 E CA 1.412 58.053 56.400 0.401 0.000 0.824 77 E CB -0.305 29.526 29.700 0.218 0.000 0.756 77 E HN 0.519 nan 8.360 nan 0.000 0.477 78 K N -1.210 119.425 120.400 0.391 0.000 2.025 78 K HA 0.026 4.345 4.320 -0.001 0.000 0.207 78 K C 2.018 178.874 176.600 0.427 0.000 1.049 78 K CA 1.259 57.835 56.287 0.482 0.000 0.933 78 K CB -0.281 32.487 32.500 0.447 0.000 0.714 78 K HN 0.411 nan 8.250 nan 0.000 0.438 79 F N 0.822 120.891 119.950 0.198 0.000 2.161 79 F HA -0.242 4.284 4.527 -0.001 0.000 0.300 79 F C 1.778 177.656 175.800 0.129 0.000 1.089 79 F CA 1.376 59.413 58.000 0.062 0.000 1.282 79 F CB -0.219 38.774 39.000 -0.011 0.000 1.010 79 F HN -0.003 nan 8.300 nan 0.000 0.485 80 Y N -0.018 120.392 120.300 0.182 0.000 2.089 80 Y HA -0.201 4.349 4.550 -0.001 0.000 0.282 80 Y C 2.791 178.712 175.900 0.036 0.000 1.139 80 Y CA 2.396 60.546 58.100 0.082 0.000 1.123 80 Y CB -1.234 37.325 38.460 0.166 0.000 0.980 80 Y HN 0.067 nan 8.280 nan 0.000 0.493 81 L N -1.142 120.266 121.223 0.309 0.000 2.042 81 L HA -0.227 4.112 4.340 -0.001 0.000 0.210 81 L C 2.216 179.151 176.870 0.108 0.000 1.076 81 L CA 2.572 57.558 54.840 0.244 0.000 0.749 81 L CB -2.080 40.196 42.059 0.363 0.000 0.893 81 L HN 0.526 nan 8.230 nan 0.000 0.432 82 Y N 1.019 121.194 120.300 -0.209 0.000 2.145 82 Y HA -0.273 4.276 4.550 -0.001 0.000 0.286 82 Y C 2.759 178.463 175.900 -0.327 0.000 1.145 82 Y CA 2.391 60.136 58.100 -0.592 0.000 1.148 82 Y CB -0.078 37.756 38.460 -1.044 0.000 0.981 82 Y HN 0.499 nan 8.280 nan 0.000 0.507 83 N N 0.239 118.854 118.700 -0.142 0.000 2.188 83 N HA -0.133 4.606 4.740 -0.001 0.000 0.184 83 N C 2.071 177.472 175.510 -0.182 0.000 1.018 83 N CA 1.657 54.600 53.050 -0.178 0.000 0.858 83 N CB -0.765 37.585 38.487 -0.228 0.000 0.989 83 N HN 0.678 nan 8.380 nan 0.000 0.426 84 E N 1.490 121.638 120.200 -0.087 0.000 2.031 84 E HA -0.041 4.308 4.350 -0.001 0.000 0.193 84 E C 2.226 178.761 176.600 -0.107 0.000 0.994 84 E CA 1.114 57.483 56.400 -0.052 0.000 0.800 84 E CB -1.010 28.711 29.700 0.036 0.000 0.752 84 E HN 0.299 nan 8.360 nan 0.000 0.447 85 L N 0.851 122.025 121.223 -0.081 0.000 2.079 85 L HA -0.166 4.174 4.340 -0.001 0.000 0.210 85 L C 2.907 179.630 176.870 -0.244 0.000 1.081 85 L CA 1.541 56.355 54.840 -0.043 0.000 0.752 85 L CB -0.257 41.899 42.059 0.161 0.000 0.896 85 L HN 0.257 nan 8.230 nan 0.000 0.433 86 S N -0.069 115.348 115.700 -0.472 0.000 2.387 86 S HA -0.188 4.281 4.470 -0.001 0.000 0.230 86 S C 1.950 176.091 174.600 -0.764 0.000 1.035 86 S CA 1.321 58.972 58.200 -0.916 0.000 1.014 86 S CB -0.326 62.201 63.200 -1.122 0.000 0.836 86 S HN 0.301 nan 8.310 nan 0.000 0.466 87 L N 0.836 121.778 121.223 -0.467 0.000 2.056 87 L HA -0.112 4.227 4.340 -0.001 0.000 0.207 87 L C 2.843 179.561 176.870 -0.253 0.000 1.078 87 L CA 1.632 56.279 54.840 -0.323 0.000 0.749 87 L CB -0.859 41.077 42.059 -0.205 0.000 0.901 87 L HN 0.474 nan 8.230 nan 0.000 0.433 88 T N -5.431 108.995 114.554 -0.213 0.000 3.051 88 T HA -0.051 4.299 4.350 -0.001 0.000 0.255 88 T C 1.132 175.735 174.700 -0.162 0.000 1.085 88 T CA 0.259 62.273 62.100 -0.144 0.000 1.109 88 T CB -0.382 68.439 68.868 -0.079 0.000 0.921 88 T HN 0.152 nan 8.240 nan 0.000 0.488 89 T N 2.987 117.400 114.554 -0.235 0.000 2.908 89 T HA 0.012 4.362 4.350 -0.001 0.000 0.301 89 T C 1.465 176.012 174.700 -0.255 0.000 1.019 89 T CA -0.009 61.952 62.100 -0.231 0.000 1.152 89 T CB 0.561 69.126 68.868 -0.506 0.000 0.966 89 T HN 0.541 nan 8.240 nan 0.000 0.540 90 E N 4.104 124.122 120.200 -0.304 0.000 2.347 90 E HA -0.080 4.269 4.350 -0.001 0.000 0.196 90 E C -0.320 176.086 176.600 -0.323 0.000 1.008 90 E CA 0.765 56.944 56.400 -0.367 0.000 0.852 90 E CB -0.110 29.301 29.700 -0.481 0.000 0.783 90 E HN 0.828 nan 8.360 nan 0.000 0.505 91 Y N -0.341 119.950 120.300 -0.015 0.000 2.323 91 Y HA 0.244 4.794 4.550 -0.001 0.000 0.331 91 Y C 0.558 176.456 175.900 -0.002 0.000 1.092 91 Y CA -0.683 57.443 58.100 0.043 0.000 1.150 91 Y CB 0.875 39.452 38.460 0.195 0.000 1.200 91 Y HN 0.010 nan 8.280 nan 0.000 0.472 92 Y N 0.918 121.240 120.300 0.036 0.000 2.738 92 Y HA -0.576 3.973 4.550 -0.001 0.000 0.479 92 Y C 1.173 176.934 175.900 -0.232 0.000 1.177 92 Y CA 1.827 59.845 58.100 -0.137 0.000 2.776 92 Y CB -1.640 36.687 38.460 -0.222 0.000 1.037 92 Y HN 0.631 nan 8.280 nan 0.000 0.572 93 Y N 1.133 121.198 120.300 -0.392 0.000 2.315 93 Y HA -0.122 4.427 4.550 -0.001 0.000 0.288 93 Y C -0.696 174.943 175.900 -0.436 0.000 1.154 93 Y CA 1.806 59.613 58.100 -0.488 0.000 1.229 93 Y CB -1.451 36.767 38.460 -0.403 0.000 0.980 93 Y HN 0.315 nan 8.280 nan 0.000 0.540 94 P HA -0.104 nan 4.420 nan 0.000 0.226 94 P C 1.143 178.330 177.300 -0.188 0.000 1.153 94 P CA 1.255 64.235 63.100 -0.201 0.000 0.777 94 P CB 0.009 31.634 31.700 -0.126 0.000 0.794 95 L N -1.002 120.077 121.223 -0.239 0.000 2.492 95 L HA -0.069 4.270 4.340 -0.001 0.000 0.223 95 L C 2.308 179.081 176.870 -0.162 0.000 1.132 95 L CA 0.519 55.269 54.840 -0.151 0.000 0.850 95 L CB -0.610 41.350 42.059 -0.164 0.000 0.966 95 L HN -0.059 nan 8.230 nan 0.000 0.454 96 Q N 0.135 119.762 119.800 -0.288 0.000 2.133 96 Q HA -0.278 4.061 4.340 -0.001 0.000 0.208 96 Q C 1.843 177.782 176.000 -0.101 0.000 0.991 96 Q CA 1.495 57.152 55.803 -0.244 0.000 0.867 96 Q CB -0.621 27.936 28.738 -0.301 0.000 0.911 96 Q HN 0.485 nan 8.270 nan 0.000 0.417 97 N N 0.019 118.673 118.700 -0.077 0.000 2.348 97 N HA -0.101 4.638 4.740 -0.001 0.000 0.185 97 N C 1.408 176.949 175.510 0.052 0.000 1.019 97 N CA 1.143 54.194 53.050 0.003 0.000 0.880 97 N CB 0.064 38.563 38.487 0.019 0.000 0.965 97 N HN 0.292 nan 8.380 nan 0.000 0.437 98 A N 0.676 123.537 122.820 0.069 0.000 1.903 98 A HA 0.022 4.341 4.320 -0.001 0.000 0.213 98 A C 2.038 179.672 177.584 0.083 0.000 1.185 98 A CA 0.348 52.427 52.037 0.071 0.000 0.628 98 A CB -0.176 18.902 19.000 0.129 0.000 0.830 98 A HN 0.100 nan 8.150 nan 0.000 0.446 99 I N 0.940 121.604 120.570 0.157 0.000 2.151 99 I HA -0.249 3.920 4.170 -0.001 0.000 0.243 99 I C 2.323 178.555 176.117 0.191 0.000 1.080 99 I CA 1.290 62.708 61.300 0.197 0.000 1.339 99 I CB -1.340 36.688 38.000 0.048 0.000 1.039 99 I HN 0.203 nan 8.210 nan 0.000 0.409 100 I N 0.882 121.516 120.570 0.105 0.000 2.113 100 I HA -0.240 3.929 4.170 -0.001 0.000 0.238 100 I C 2.575 178.769 176.117 0.128 0.000 1.070 100 I CA 1.312 62.681 61.300 0.114 0.000 1.332 100 I CB -1.453 36.599 38.000 0.087 0.000 1.044 100 I HN 0.335 nan 8.210 nan 0.000 0.402 101 E N 0.229 120.483 120.200 0.090 0.000 2.048 101 E HA -0.295 4.054 4.350 -0.001 0.000 0.202 101 E C 2.233 178.836 176.600 0.006 0.000 1.021 101 E CA 1.862 58.299 56.400 0.061 0.000 0.825 101 E CB -0.401 29.351 29.700 0.088 0.000 0.756 101 E HN 0.421 nan 8.360 nan 0.000 0.454 102 F N 0.368 120.173 119.950 -0.242 0.000 2.095 102 F HA -0.286 4.241 4.527 -0.001 0.000 0.298 102 F C 2.314 178.055 175.800 -0.097 0.000 1.104 102 F CA 1.717 59.447 58.000 -0.450 0.000 1.232 102 F CB -0.425 38.127 39.000 -0.747 0.000 0.987 102 F HN 0.045 nan 8.300 nan 0.000 0.475 103 Y N 1.207 121.535 120.300 0.047 0.000 2.128 103 Y HA -0.301 4.248 4.550 -0.001 0.000 0.284 103 Y C 2.905 178.740 175.900 -0.109 0.000 1.154 103 Y CA 2.610 60.715 58.100 0.008 0.000 1.149 103 Y CB -0.871 37.642 38.460 0.088 0.000 0.976 103 Y HN 0.233 nan 8.280 nan 0.000 0.505 104 T N -2.268 112.309 114.554 0.037 0.000 2.977 104 T HA -0.189 4.160 4.350 -0.001 0.000 0.271 104 T C 1.661 176.223 174.700 -0.230 0.000 1.105 104 T CA 1.531 63.600 62.100 -0.051 0.000 1.116 104 T CB -0.374 68.506 68.868 0.019 0.000 0.878 104 T HN 0.594 nan 8.240 nan 0.000 0.509 105 E N -0.463 119.507 120.200 -0.384 0.000 2.076 105 E HA -0.029 4.320 4.350 -0.001 0.000 0.190 105 E C 1.071 177.226 176.600 -0.740 0.000 0.979 105 E CA 0.755 56.794 56.400 -0.603 0.000 0.807 105 E CB 0.057 29.255 29.700 -0.836 0.000 0.761 105 E HN 0.712 nan 8.360 nan 0.000 0.454 106 Y N -2.437 117.554 120.300 -0.516 0.000 2.449 106 Y HA 0.085 4.635 4.550 -0.001 0.000 0.254 106 Y C 2.124 177.749 175.900 -0.458 0.000 1.140 106 Y CA 0.434 58.244 58.100 -0.483 0.000 1.272 106 Y CB -0.811 37.268 38.460 -0.634 0.000 1.114 106 Y HN 0.197 nan 8.280 nan 0.000 0.525 107 Y N 0.585 120.584 120.300 -0.502 0.000 2.139 107 Y HA -0.318 4.231 4.550 -0.001 0.000 0.282 107 Y C 2.213 177.965 175.900 -0.246 0.000 1.179 107 Y CA 2.921 60.688 58.100 -0.555 0.000 1.161 107 Y CB -1.392 36.716 38.460 -0.588 0.000 0.970 107 Y HN 0.298 nan 8.280 nan 0.000 0.511 108 K N 0.678 120.966 120.400 -0.188 0.000 2.063 108 K HA -0.051 4.269 4.320 -0.001 0.000 0.208 108 K C 1.623 178.180 176.600 -0.072 0.000 1.048 108 K CA 1.859 58.081 56.287 -0.109 0.000 0.928 108 K CB -1.769 30.668 32.500 -0.105 0.000 0.713 108 K HN 1.117 nan 8.250 nan 0.000 0.442 109 T N -2.382 112.138 114.554 -0.056 0.000 2.754 109 T HA 0.209 4.558 4.350 -0.001 0.000 0.286 109 T C 0.910 175.591 174.700 -0.031 0.000 0.997 109 T CA 0.171 62.260 62.100 -0.018 0.000 0.982 109 T CB 1.171 70.062 68.868 0.038 0.000 1.027 109 T HN 0.297 nan 8.240 nan 0.000 0.529 110 N N -0.753 117.936 118.700 -0.018 0.000 2.545 110 N HA 0.060 4.799 4.740 -0.001 0.000 0.190 110 N C 2.071 177.574 175.510 -0.012 0.000 1.043 110 N CA 1.028 54.070 53.050 -0.014 0.000 0.879 110 N CB -0.227 38.256 38.487 -0.007 0.000 1.210 110 N HN 0.610 nan 8.380 nan 0.000 0.437 111 S N 0.276 115.966 115.700 -0.017 0.000 2.344 111 S HA -0.075 4.394 4.470 -0.001 0.000 0.217 111 S C 2.313 176.901 174.600 -0.021 0.000 1.033 111 S CA 1.993 60.183 58.200 -0.018 0.000 1.017 111 S CB -0.852 62.334 63.200 -0.023 0.000 0.941 111 S HN 0.330 nan 8.310 nan 0.000 0.430 112 I N 2.355 122.892 120.570 -0.054 0.000 2.916 112 I HA 0.041 4.210 4.170 -0.001 0.000 0.267 112 I C 2.200 178.323 176.117 0.010 0.000 1.263 112 I CA 1.795 63.063 61.300 -0.053 0.000 1.471 112 I CB -1.599 36.264 38.000 -0.227 0.000 1.089 112 I HN 0.501 nan 8.210 nan 0.000 0.468 113 N N 0.408 119.103 118.700 -0.008 0.000 2.135 113 N HA -0.175 4.565 4.740 -0.001 0.000 0.186 113 N C 1.938 177.491 175.510 0.072 0.000 1.027 113 N CA 1.820 54.880 53.050 0.016 0.000 0.849 113 N CB -0.170 38.298 38.487 -0.032 0.000 1.002 113 N HN 0.739 nan 8.380 nan 0.000 0.425 114 E N 0.418 120.645 120.200 0.045 0.000 2.110 114 E HA -0.167 4.183 4.350 -0.001 0.000 0.193 114 E C 2.251 178.882 176.600 0.053 0.000 0.988 114 E CA 1.573 58.002 56.400 0.048 0.000 0.804 114 E CB -0.101 29.616 29.700 0.027 0.000 0.745 114 E HN 0.482 nan 8.360 nan 0.000 0.458 115 K N 0.686 121.115 120.400 0.048 0.000 2.032 115 K HA -0.149 4.171 4.320 -0.001 0.000 0.209 115 K C 2.225 178.868 176.600 0.072 0.000 1.048 115 K CA 2.198 58.513 56.287 0.046 0.000 0.927 115 K CB -1.583 30.939 32.500 0.037 0.000 0.712 115 K HN 0.256 nan 8.250 nan 0.000 0.441 116 M N 1.232 120.910 119.600 0.129 0.000 2.229 116 M HA -0.021 4.458 4.480 -0.001 0.000 0.264 116 M C 2.140 178.535 176.300 0.158 0.000 1.063 116 M CA 2.734 58.145 55.300 0.185 0.000 1.114 116 M CB -1.346 31.459 32.600 0.343 0.000 1.387 116 M HN 0.721 nan 8.290 nan 0.000 0.420 117 N N 0.765 119.551 118.700 0.144 0.000 2.142 117 N HA -0.088 4.651 4.740 -0.001 0.000 0.186 117 N C 1.991 177.541 175.510 0.067 0.000 1.023 117 N CA 2.998 56.116 53.050 0.112 0.000 0.852 117 N CB -0.334 38.214 38.487 0.103 0.000 0.998 117 N HN 0.613 nan 8.380 nan 0.000 0.424 118 K N 0.688 121.118 120.400 0.051 0.000 2.097 118 K HA 0.021 4.341 4.320 -0.001 0.000 0.206 118 K C 2.263 178.873 176.600 0.017 0.000 1.049 118 K CA 1.381 57.684 56.287 0.027 0.000 0.933 118 K CB -1.175 31.335 32.500 0.018 0.000 0.717 118 K HN 0.319 nan 8.250 nan 0.000 0.442 119 L N 0.228 121.464 121.223 0.022 0.000 2.291 119 L HA -0.106 4.233 4.340 -0.001 0.000 0.214 119 L C 3.001 179.872 176.870 0.002 0.000 1.120 119 L CA 1.221 56.062 54.840 0.001 0.000 0.799 119 L CB 0.056 42.114 42.059 -0.002 0.000 0.925 119 L HN 0.577 nan 8.230 nan 0.000 0.446 120 Q N -0.204 119.614 119.800 0.031 0.000 2.096 120 Q HA -0.141 4.198 4.340 -0.001 0.000 0.197 120 Q C 1.822 177.841 176.000 0.031 0.000 0.964 120 Q CA 1.021 56.844 55.803 0.033 0.000 0.838 120 Q CB 0.234 28.998 28.738 0.043 0.000 0.906 120 Q HN 0.440 nan 8.270 nan 0.000 0.444 121 N N 0.745 119.462 118.700 0.028 0.000 2.289 121 N HA -0.170 4.569 4.740 -0.001 0.000 0.184 121 N C 1.775 177.296 175.510 0.017 0.000 1.016 121 N CA 1.781 54.847 53.050 0.026 0.000 0.872 121 N CB -0.404 38.091 38.487 0.014 0.000 0.973 121 N HN 0.331 nan 8.380 nan 0.000 0.433 122 K N 0.537 120.937 120.400 0.000 0.000 2.057 122 K HA -0.133 4.186 4.320 -0.001 0.000 0.206 122 K C 2.538 179.136 176.600 -0.003 0.000 1.050 122 K CA 1.715 57.994 56.287 -0.013 0.000 0.935 122 K CB -1.995 30.483 32.500 -0.037 0.000 0.715 122 K HN 0.459 nan 8.250 nan 0.000 0.439 123 Y N 1.216 121.509 120.300 -0.012 0.000 2.145 123 Y HA -0.003 4.547 4.550 -0.001 0.000 0.286 123 Y C 2.533 178.519 175.900 0.142 0.000 1.145 123 Y CA 1.748 59.860 58.100 0.020 0.000 1.148 123 Y CB -0.631 37.806 38.460 -0.039 0.000 0.981 123 Y HN 0.246 nan 8.280 nan 0.000 0.507 124 I N 1.560 122.221 120.570 0.152 0.000 2.394 124 I HA -0.153 4.017 4.170 -0.001 0.000 0.251 124 I C 2.477 178.735 176.117 0.235 0.000 1.136 124 I CA 0.889 62.330 61.300 0.235 0.000 1.425 124 I CB -2.044 36.059 38.000 0.172 0.000 1.079 124 I HN 0.575 nan 8.210 nan 0.000 0.425 125 D N 1.471 121.952 120.400 0.135 0.000 2.203 125 D HA -0.128 4.511 4.640 -0.001 0.000 0.199 125 D C 2.297 178.675 176.300 0.130 0.000 0.997 125 D CA 1.860 55.927 54.000 0.111 0.000 0.863 125 D CB -0.272 40.544 40.800 0.026 0.000 0.928 125 D HN 0.457 nan 8.370 nan 0.000 0.458 126 A N -0.521 122.324 122.820 0.042 0.000 1.851 126 A HA -0.017 4.302 4.320 -0.001 0.000 0.216 126 A C 2.209 179.667 177.584 -0.210 0.000 1.195 126 A CA 1.873 53.832 52.037 -0.129 0.000 0.622 126 A CB -0.960 17.781 19.000 -0.431 0.000 0.831 126 A HN 0.614 nan 8.150 nan 0.000 0.444 127 Y N -1.076 119.129 120.300 -0.158 0.000 2.145 127 Y HA -0.236 4.313 4.550 -0.001 0.000 0.286 127 Y C 2.450 178.452 175.900 0.169 0.000 1.145 127 Y CA 1.948 60.020 58.100 -0.048 0.000 1.148 127 Y CB -0.931 37.615 38.460 0.143 0.000 0.981 127 Y HN 0.638 nan 8.280 nan 0.000 0.507 128 H N -0.532 118.728 119.070 0.317 0.000 2.319 128 H HA -0.197 4.358 4.556 -0.001 0.000 0.297 128 H C 2.141 177.601 175.328 0.221 0.000 1.097 128 H CA 2.270 58.487 56.048 0.282 0.000 1.285 128 H CB -0.241 29.628 29.762 0.178 0.000 1.368 128 H HN 0.101 nan 8.280 nan 0.000 0.495 129 V N 0.694 120.805 119.914 0.328 0.000 2.343 129 V HA -0.281 3.839 4.120 -0.001 0.000 0.247 129 V C 2.373 178.572 176.094 0.175 0.000 1.051 129 V CA 1.582 64.022 62.300 0.233 0.000 1.036 129 V CB -0.469 31.453 31.823 0.165 0.000 0.654 129 V HN 0.454 nan 8.190 nan 0.000 0.451 130 I N -0.266 120.362 120.570 0.096 0.000 2.127 130 I HA -0.221 3.948 4.170 -0.001 0.000 0.241 130 I C 2.391 178.585 176.117 0.128 0.000 1.075 130 I CA 1.992 63.312 61.300 0.034 0.000 1.334 130 I CB -1.510 36.376 38.000 -0.190 0.000 1.040 130 I HN 0.245 nan 8.210 nan 0.000 0.405 131 F N 1.054 121.152 119.950 0.247 0.000 2.186 131 F HA -0.113 4.413 4.527 -0.001 0.000 0.299 131 F C 2.579 178.551 175.800 0.286 0.000 1.090 131 F CA 1.263 59.419 58.000 0.260 0.000 1.307 131 F CB -0.794 38.162 39.000 -0.073 0.000 1.019 131 F HN 0.045 nan 8.300 nan 0.000 0.489 132 K N 0.451 121.028 120.400 0.295 0.000 1.985 132 K HA -0.175 4.144 4.320 -0.001 0.000 0.210 132 K C 2.018 178.732 176.600 0.190 0.000 1.047 132 K CA 1.605 58.011 56.287 0.198 0.000 0.932 132 K CB -0.101 32.515 32.500 0.193 0.000 0.716 132 K HN 0.064 nan 8.250 nan 0.000 0.439 133 E N -0.288 120.014 120.200 0.171 0.000 2.204 133 E HA -0.118 4.232 4.350 -0.001 0.000 0.194 133 E C 1.922 178.562 176.600 0.067 0.000 0.989 133 E CA 1.085 57.547 56.400 0.104 0.000 0.824 133 E CB -0.131 29.618 29.700 0.082 0.000 0.756 133 E HN 0.559 nan 8.360 nan 0.000 0.477 134 G N 1.738 110.629 108.800 0.151 0.000 2.414 134 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.215 134 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.215 134 G C 1.561 176.332 174.900 -0.215 0.000 1.188 134 G CA 0.451 45.493 45.100 -0.096 0.000 0.783 134 G HN 0.174 nan 8.290 nan 0.000 0.537 135 N N 0.680 119.493 118.700 0.188 0.000 2.037 135 N HA -0.102 4.638 4.740 -0.001 0.000 0.196 135 N C 2.315 177.840 175.510 0.025 0.000 1.034 135 N CA 1.107 54.253 53.050 0.160 0.000 0.861 135 N CB -0.524 38.099 38.487 0.226 0.000 1.039 135 N HN 0.293 nan 8.380 nan 0.000 0.427 136 L N 0.290 121.534 121.223 0.034 0.000 2.191 136 L HA -0.063 4.276 4.340 -0.001 0.000 0.212 136 L C 1.461 178.311 176.870 -0.033 0.000 1.103 136 L CA 0.725 55.570 54.840 0.010 0.000 0.769 136 L CB -0.289 41.787 42.059 0.027 0.000 0.908 136 L HN 0.232 nan 8.230 nan 0.000 0.438 137 N N 0.200 118.854 118.700 -0.077 0.000 2.327 137 N HA 0.034 4.773 4.740 -0.001 0.000 0.231 137 N C 0.773 176.184 175.510 -0.165 0.000 1.130 137 N CA 0.403 53.386 53.050 -0.111 0.000 0.845 137 N CB 0.260 38.675 38.487 -0.119 0.000 1.073 137 N HN 0.333 nan 8.380 nan 0.000 0.496 138 G N 1.517 110.229 108.800 -0.148 0.000 2.341 138 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.292 138 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.292 138 G C 0.583 175.346 174.900 -0.229 0.000 1.021 138 G CA 0.445 45.461 45.100 -0.141 0.000 0.905 138 G HN 0.575 nan 8.290 nan 0.000 0.508 139 E N -2.067 117.855 120.200 -0.464 0.000 2.276 139 E HA 0.214 4.563 4.350 -0.001 0.000 0.193 139 E C 0.917 177.262 176.600 -0.425 0.000 0.983 139 E CA 1.113 57.109 56.400 -0.674 0.000 0.861 139 E CB 0.310 29.189 29.700 -1.370 0.000 0.817 139 E HN 0.854 nan 8.360 nan 0.000 0.485 140 W N -0.365 120.946 121.300 0.017 0.000 2.881 140 W HA 0.367 5.026 4.660 -0.001 0.000 0.380 140 W C -1.278 175.239 176.519 -0.004 0.000 1.170 140 W CA -1.064 56.282 57.345 0.002 0.000 1.171 140 W CB 0.112 29.575 29.460 0.005 0.000 1.464 140 W HN -0.249 nan 8.180 nan 0.000 0.574 141 S N -0.396 115.481 115.700 0.295 0.000 2.216 141 S HA 0.568 5.037 4.470 -0.001 0.000 0.156 141 S C -0.461 174.181 174.600 0.069 0.000 1.665 141 S CA -0.215 58.085 58.200 0.166 0.000 1.262 141 S CB -0.580 62.670 63.200 0.083 0.000 1.207 141 S HN 1.437 nan 8.310 nan 0.000 0.427 142 I N 1.777 122.370 120.570 0.039 0.000 2.396 142 I HA 0.495 4.665 4.170 -0.001 0.000 0.289 142 I C 1.215 177.277 176.117 -0.091 0.000 1.056 142 I CA -0.683 60.539 61.300 -0.129 0.000 1.365 142 I CB -0.569 37.231 38.000 -0.334 0.000 1.407 142 I HN 0.636 nan 8.210 nan 0.000 0.509 143 N N 2.498 121.142 118.700 -0.094 0.000 2.051 143 N HA -0.087 4.652 4.740 -0.001 0.000 0.192 143 N C 0.646 176.112 175.510 -0.072 0.000 1.049 143 N CA 1.850 54.862 53.050 -0.063 0.000 0.845 143 N CB 0.085 38.538 38.487 -0.057 0.000 1.031 143 N HN 0.849 nan 8.380 nan 0.000 0.425 144 D N 0.375 120.714 120.400 -0.101 0.000 2.456 144 D HA 0.126 4.765 4.640 -0.001 0.000 0.219 144 D C 0.917 177.121 176.300 -0.160 0.000 1.126 144 D CA -0.137 53.806 54.000 -0.095 0.000 0.890 144 D CB 0.901 41.656 40.800 -0.075 0.000 1.025 144 D HN -0.154 nan 8.370 nan 0.000 0.511 145 V N 4.218 124.033 119.914 -0.165 0.000 2.295 145 V HA -0.290 3.829 4.120 -0.001 0.000 0.246 145 V C 1.860 177.837 176.094 -0.195 0.000 1.049 145 V CA 1.516 63.658 62.300 -0.262 0.000 1.024 145 V CB -0.475 31.172 31.823 -0.293 0.000 0.648 145 V HN 0.508 nan 8.190 nan 0.000 0.447 146 N N 0.646 119.310 118.700 -0.060 0.000 2.132 146 N HA -0.193 4.546 4.740 -0.001 0.000 0.191 146 N C 1.702 177.211 175.510 -0.001 0.000 1.015 146 N CA 1.806 54.891 53.050 0.057 0.000 0.864 146 N CB -0.473 38.072 38.487 0.096 0.000 1.006 146 N HN 0.545 nan 8.380 nan 0.000 0.430 147 A N 0.131 122.917 122.820 -0.056 0.000 1.843 147 A HA 0.012 4.331 4.320 -0.001 0.000 0.213 147 A C 2.315 179.835 177.584 -0.107 0.000 1.202 147 A CA 1.067 53.065 52.037 -0.065 0.000 0.607 147 A CB -0.816 18.142 19.000 -0.069 0.000 0.847 147 A HN 0.076 nan 8.150 nan 0.000 0.445 148 V N 0.021 119.811 119.914 -0.207 0.000 2.568 148 V HA -0.208 3.912 4.120 -0.001 0.000 0.253 148 V C 2.730 178.641 176.094 -0.305 0.000 1.072 148 V CA 2.251 64.374 62.300 -0.296 0.000 1.084 148 V CB -0.718 30.765 31.823 -0.566 0.000 0.676 148 V HN 0.605 nan 8.190 nan 0.000 0.469 149 S N -0.244 115.303 115.700 -0.255 0.000 2.371 149 S HA -0.165 4.305 4.470 -0.001 0.000 0.224 149 S C 2.349 176.931 174.600 -0.031 0.000 1.029 149 S CA 1.762 59.959 58.200 -0.005 0.000 0.978 149 S CB -0.240 63.056 63.200 0.160 0.000 0.833 149 S HN 0.677 nan 8.310 nan 0.000 0.466 150 K N 1.111 121.499 120.400 -0.020 0.000 2.147 150 K HA 0.048 4.367 4.320 -0.001 0.000 0.205 150 K C 1.826 178.393 176.600 -0.054 0.000 1.049 150 K CA 1.640 57.915 56.287 -0.020 0.000 0.936 150 K CB -1.068 31.433 32.500 0.001 0.000 0.722 150 K HN 0.627 nan 8.250 nan 0.000 0.446 151 I N 0.327 120.871 120.570 -0.043 0.000 2.233 151 I HA -0.155 4.014 4.170 -0.001 0.000 0.243 151 I C 3.040 179.111 176.117 -0.078 0.000 1.093 151 I CA 0.966 62.265 61.300 -0.002 0.000 1.380 151 I CB -0.271 37.785 38.000 0.094 0.000 1.067 151 I HN 0.392 nan 8.210 nan 0.000 0.413 152 A N 1.023 123.738 122.820 -0.175 0.000 1.865 152 A HA -0.250 4.070 4.320 -0.001 0.000 0.217 152 A C 2.573 179.809 177.584 -0.580 0.000 1.191 152 A CA 2.222 54.016 52.037 -0.405 0.000 0.623 152 A CB -1.099 17.727 19.000 -0.290 0.000 0.826 152 A HN 0.426 nan 8.150 nan 0.000 0.444 153 A N 0.235 122.627 122.820 -0.713 0.000 1.873 153 A HA -0.276 4.043 4.320 -0.001 0.000 0.218 153 A C 1.894 179.413 177.584 -0.108 0.000 1.193 153 A CA 2.251 54.048 52.037 -0.400 0.000 0.629 153 A CB -0.792 18.136 19.000 -0.119 0.000 0.826 153 A HN 0.579 nan 8.150 nan 0.000 0.447 154 N N 0.036 118.680 118.700 -0.092 0.000 2.270 154 N HA 0.040 4.779 4.740 -0.001 0.000 0.181 154 N C 1.787 177.267 175.510 -0.050 0.000 1.016 154 N CA 1.350 54.381 53.050 -0.032 0.000 0.870 154 N CB -0.616 37.863 38.487 -0.014 0.000 0.979 154 N HN 0.496 nan 8.380 nan 0.000 0.431 155 A N 0.838 123.595 122.820 -0.106 0.000 1.835 155 A HA -0.096 4.223 4.320 -0.001 0.000 0.215 155 A C 2.416 179.797 177.584 -0.338 0.000 1.199 155 A CA 1.612 53.541 52.037 -0.180 0.000 0.615 155 A CB -1.008 17.907 19.000 -0.142 0.000 0.838 155 A HN 0.057 nan 8.150 nan 0.000 0.444 156 V N 1.117 120.802 119.914 -0.382 0.000 2.233 156 V HA -0.300 3.820 4.120 -0.001 0.000 0.247 156 V C 2.512 178.498 176.094 -0.180 0.000 1.050 156 V CA 2.435 64.520 62.300 -0.358 0.000 1.010 156 V CB -1.215 30.530 31.823 -0.130 0.000 0.637 156 V HN 0.724 nan 8.190 nan 0.000 0.444 157 N N 0.950 119.648 118.700 -0.004 0.000 2.192 157 N HA -0.146 4.593 4.740 -0.001 0.000 0.188 157 N C 1.799 177.265 175.510 -0.073 0.000 1.013 157 N CA 1.760 54.859 53.050 0.083 0.000 0.863 157 N CB -0.658 37.927 38.487 0.163 0.000 0.990 157 N HN 0.465 nan 8.380 nan 0.000 0.430 158 G N 0.726 109.499 108.800 -0.045 0.000 2.459 158 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.217 158 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.217 158 G C 1.704 176.624 174.900 0.033 0.000 1.183 158 G CA 0.906 46.051 45.100 0.075 0.000 0.776 158 G HN 0.395 nan 8.290 nan 0.000 0.552 159 I N 0.299 120.810 120.570 -0.099 0.000 2.226 159 I HA -0.162 4.008 4.170 -0.001 0.000 0.245 159 I C 2.794 178.836 176.117 -0.125 0.000 1.100 159 I CA 0.529 61.763 61.300 -0.110 0.000 1.374 159 I CB -0.262 37.603 38.000 -0.224 0.000 1.057 159 I HN 0.029 nan 8.210 nan 0.000 0.413 160 V N 0.863 120.660 119.914 -0.195 0.000 2.407 160 V HA -0.264 3.856 4.120 -0.001 0.000 0.248 160 V C 2.464 178.415 176.094 -0.239 0.000 1.055 160 V CA 2.547 64.710 62.300 -0.228 0.000 1.049 160 V CB -1.030 30.607 31.823 -0.309 0.000 0.662 160 V HN 0.647 nan 8.190 nan 0.000 0.455 161 T N -3.398 110.942 114.554 -0.357 0.000 3.037 161 T HA 0.122 4.471 4.350 -0.001 0.000 0.252 161 T C 0.926 175.347 174.700 -0.464 0.000 1.073 161 T CA 0.276 62.051 62.100 -0.543 0.000 1.091 161 T CB -0.235 68.171 68.868 -0.771 0.000 0.935 161 T HN 0.384 nan 8.240 nan 0.000 0.488 162 F N 1.678 121.650 119.950 0.037 0.000 2.925 162 F HA 0.510 5.036 4.527 -0.001 0.000 0.302 162 F C 1.164 176.989 175.800 0.043 0.000 1.189 162 F CA -0.759 57.273 58.000 0.052 0.000 1.346 162 F CB 0.821 39.828 39.000 0.012 0.000 0.954 162 F HN 0.096 nan 8.300 nan 0.000 0.506 163 T N -1.130 113.521 114.554 0.163 0.000 4.041 163 T HA 0.034 4.383 4.350 -0.001 0.000 0.316 163 T C 0.053 174.799 174.700 0.077 0.000 0.919 163 T CA -0.145 62.010 62.100 0.092 0.000 0.994 163 T CB -0.655 68.244 68.868 0.052 0.000 1.154 163 T HN 0.589 nan 8.240 nan 0.000 0.475 164 H N -1.684 117.368 119.070 -0.029 0.000 2.567 164 H HA 0.710 5.266 4.556 -0.001 0.000 0.267 164 H C 0.483 175.791 175.328 -0.034 0.000 1.148 164 H CA 0.495 56.513 56.048 -0.049 0.000 1.031 164 H CB 0.172 29.886 29.762 -0.081 0.000 1.691 164 H HN 0.220 nan 8.280 nan 0.000 0.588 165 E N 1.140 121.158 120.200 -0.303 0.000 2.815 165 E HA 0.225 4.575 4.350 -0.001 0.000 0.211 165 E C 0.118 176.653 176.600 -0.107 0.000 1.004 165 E CA -0.270 55.987 56.400 -0.238 0.000 1.173 165 E CB 0.149 29.692 29.700 -0.262 0.000 1.163 165 E HN 0.862 nan 8.360 nan 0.000 0.449 166 Q N -1.333 118.427 119.800 -0.067 0.000 2.991 166 Q HA 0.449 4.789 4.340 -0.001 0.000 0.322 166 Q C -0.423 175.563 176.000 -0.023 0.000 0.978 166 Q CA -1.134 54.647 55.803 -0.037 0.000 0.787 166 Q CB 0.522 29.245 28.738 -0.025 0.000 1.492 166 Q HN 0.074 nan 8.270 nan 0.000 0.498 167 N N 0.613 119.303 118.700 -0.015 0.000 2.411 167 N HA -0.037 4.703 4.740 -0.001 0.000 0.261 167 N C 0.254 175.758 175.510 -0.010 0.000 1.248 167 N CA 0.249 53.292 53.050 -0.011 0.000 0.885 167 N CB 0.518 39.001 38.487 -0.006 0.000 1.062 167 N HN 0.805 nan 8.380 nan 0.000 0.471 168 I N 3.193 123.756 120.570 -0.012 0.000 2.546 168 I HA -0.207 3.962 4.170 -0.001 0.000 0.255 168 I C 1.097 177.206 176.117 -0.013 0.000 1.163 168 I CA 0.608 61.899 61.300 -0.016 0.000 1.457 168 I CB 0.022 38.009 38.000 -0.021 0.000 1.092 168 I HN 0.518 nan 8.210 nan 0.000 0.434 169 N N 0.819 119.515 118.700 -0.007 0.000 2.142 169 N HA -0.196 4.544 4.740 -0.001 0.000 0.186 169 N C 1.768 177.281 175.510 0.004 0.000 1.023 169 N CA 1.035 54.084 53.050 -0.001 0.000 0.852 169 N CB -0.254 38.234 38.487 0.001 0.000 0.998 169 N HN 0.336 nan 8.380 nan 0.000 0.424 170 E N 1.143 121.345 120.200 0.005 0.000 2.152 170 E HA -0.009 4.340 4.350 -0.001 0.000 0.192 170 E C 1.842 178.448 176.600 0.011 0.000 0.983 170 E CA 0.371 56.778 56.400 0.011 0.000 0.818 170 E CB 0.107 29.813 29.700 0.011 0.000 0.758 170 E HN 0.262 nan 8.360 nan 0.000 0.467 171 R N 0.112 120.613 120.500 0.000 0.000 2.096 171 R HA -0.112 4.227 4.340 -0.001 0.000 0.240 171 R C 2.511 178.806 176.300 -0.009 0.000 1.139 171 R CA 1.627 57.722 56.100 -0.009 0.000 0.952 171 R CB -0.281 30.006 30.300 -0.022 0.000 0.854 171 R HN 0.207 nan 8.270 nan 0.000 0.436 172 I N 0.582 121.148 120.570 -0.006 0.000 2.252 172 I HA -0.241 3.928 4.170 -0.001 0.000 0.245 172 I C 2.959 179.098 176.117 0.036 0.000 1.102 172 I CA 1.627 62.930 61.300 0.005 0.000 1.385 172 I CB -0.599 37.403 38.000 0.003 0.000 1.064 172 I HN 0.240 nan 8.210 nan 0.000 0.414 173 K N 1.434 121.855 120.400 0.036 0.000 2.074 173 K HA -0.168 4.151 4.320 -0.001 0.000 0.209 173 K C 1.893 178.538 176.600 0.074 0.000 1.048 173 K CA 1.773 58.092 56.287 0.053 0.000 0.926 173 K CB -1.418 31.106 32.500 0.041 0.000 0.713 173 K HN 0.343 nan 8.250 nan 0.000 0.444 174 L N -1.076 120.184 121.223 0.062 0.000 1.994 174 L HA -0.130 4.209 4.340 -0.001 0.000 0.208 174 L C 2.959 179.899 176.870 0.116 0.000 1.071 174 L CA 1.761 56.650 54.840 0.080 0.000 0.745 174 L CB -0.356 41.735 42.059 0.053 0.000 0.892 174 L HN 0.476 nan 8.230 nan 0.000 0.431 175 M N 0.551 120.199 119.600 0.079 0.000 2.108 175 M HA -0.244 4.235 4.480 -0.001 0.000 0.261 175 M C 1.745 178.167 176.300 0.203 0.000 1.066 175 M CA 2.018 57.373 55.300 0.092 0.000 1.107 175 M CB -0.565 32.033 32.600 -0.003 0.000 1.356 175 M HN 0.148 nan 8.290 nan 0.000 0.406 176 N N -0.484 118.332 118.700 0.194 0.000 2.104 176 N HA -0.207 4.533 4.740 -0.001 0.000 0.190 176 N C 1.605 177.303 175.510 0.314 0.000 1.024 176 N CA 1.481 54.708 53.050 0.294 0.000 0.853 176 N CB -0.189 38.430 38.487 0.221 0.000 1.008 176 N HN 0.226 nan 8.380 nan 0.000 0.424 177 K N 0.518 121.058 120.400 0.233 0.000 2.057 177 K HA -0.072 4.247 4.320 -0.001 0.000 0.206 177 K C 1.630 178.364 176.600 0.223 0.000 1.050 177 K CA 0.921 57.332 56.287 0.207 0.000 0.935 177 K CB -0.544 32.050 32.500 0.157 0.000 0.715 177 K HN 0.182 nan 8.250 nan 0.000 0.439 178 F N 0.870 120.888 119.950 0.114 0.000 2.046 178 F HA -0.252 4.274 4.527 -0.001 0.000 0.297 178 F C 1.986 177.888 175.800 0.169 0.000 1.123 178 F CA 2.240 60.312 58.000 0.120 0.000 1.199 178 F CB -0.812 38.225 39.000 0.062 0.000 0.972 178 F HN 0.015 nan 8.300 nan 0.000 0.474 179 S N 0.137 115.969 115.700 0.220 0.000 2.380 179 S HA -0.363 4.106 4.470 -0.001 0.000 0.229 179 S C 1.994 176.567 174.600 -0.045 0.000 1.043 179 S CA 1.717 59.947 58.200 0.051 0.000 1.038 179 S CB -0.714 62.386 63.200 -0.166 0.000 0.872 179 S HN 0.641 nan 8.310 nan 0.000 0.456 180 Q N 0.450 120.294 119.800 0.073 0.000 2.020 180 Q HA -0.117 4.223 4.340 -0.001 0.000 0.202 180 Q C 2.145 178.183 176.000 0.063 0.000 0.982 180 Q CA 1.315 57.216 55.803 0.163 0.000 0.838 180 Q CB -0.188 28.716 28.738 0.277 0.000 0.899 180 Q HN 0.419 nan 8.270 nan 0.000 0.423 181 I N 0.521 121.105 120.570 0.023 0.000 2.118 181 I HA -0.300 3.869 4.170 -0.001 0.000 0.241 181 I C 2.338 178.395 176.117 -0.099 0.000 1.070 181 I CA 1.485 62.769 61.300 -0.027 0.000 1.327 181 I CB -1.073 36.913 38.000 -0.023 0.000 1.034 181 I HN 0.303 nan 8.210 nan 0.000 0.405 182 F N 1.442 121.157 119.950 -0.391 0.000 2.095 182 F HA -0.235 4.291 4.527 -0.001 0.000 0.298 182 F C 2.466 178.089 175.800 -0.295 0.000 1.104 182 F CA 1.670 59.411 58.000 -0.432 0.000 1.232 182 F CB -0.347 38.243 39.000 -0.683 0.000 0.987 182 F HN -0.089 nan 8.300 nan 0.000 0.475 183 L N -0.240 120.927 121.223 -0.094 0.000 2.027 183 L HA -0.258 4.081 4.340 -0.001 0.000 0.206 183 L C 2.078 178.887 176.870 -0.101 0.000 1.074 183 L CA 1.864 56.620 54.840 -0.139 0.000 0.745 183 L CB -0.905 41.156 42.059 0.003 0.000 0.898 183 L HN 0.153 nan 8.230 nan 0.000 0.433 184 N N -0.210 118.463 118.700 -0.045 0.000 2.091 184 N HA -0.204 4.535 4.740 -0.001 0.000 0.193 184 N C 1.829 177.274 175.510 -0.108 0.000 1.021 184 N CA 1.424 54.453 53.050 -0.035 0.000 0.862 184 N CB -0.367 38.115 38.487 -0.008 0.000 1.018 184 N HN 0.388 nan 8.380 nan 0.000 0.429 185 G N 0.622 109.301 108.800 -0.202 0.000 2.469 185 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.220 185 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.220 185 G C 1.354 176.075 174.900 -0.299 0.000 1.136 185 G CA 0.622 45.560 45.100 -0.270 0.000 0.759 185 G HN 0.212 nan 8.290 nan 0.000 0.562 186 L N -0.474 120.535 121.223 -0.357 0.000 2.313 186 L HA 0.213 4.552 4.340 -0.001 0.000 0.214 186 L C 0.940 177.724 176.870 -0.142 0.000 1.119 186 L CA 0.244 54.888 54.840 -0.326 0.000 0.809 186 L CB 0.068 41.858 42.059 -0.449 0.000 0.933 186 L HN 0.122 nan 8.230 nan 0.000 0.449 187 S N 0.000 115.657 115.700 -0.072 0.000 2.498 187 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 187 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 187 S CB 0.000 63.239 63.200 0.066 0.000 0.593 187 S HN 0.000 nan 8.310 nan 0.000 0.517