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 3btl_1_D DATA FIRST_RESID 2 DATA SEQUENCE NLKDKILGVA KELFIKNGYN ATTTGEIVKL SESSKGNLYY HFKTKENLFL DATA SEQUENCE EILNIEQSKW QEQWKKEQIK AKTNREKFYL YNELSLTTEY YYPLQNAIIE DATA SEQUENCE FYTEYYKTNS INEKMNKLEN 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 0.000 175.532 175.510 0.037 0.000 1.280 2 N CA 0.000 53.066 53.050 0.027 0.000 0.885 2 N CB 0.000 38.496 38.487 0.016 0.000 1.341 3 L N -0.183 121.059 121.223 0.032 0.000 1.835 3 L HA 0.142 4.482 4.340 -0.000 0.000 0.207 3 L C 1.109 178.002 176.870 0.038 0.000 1.220 3 L CA 0.462 55.335 54.840 0.055 0.000 1.307 3 L CB -1.067 41.049 42.059 0.094 0.000 2.618 3 L HN 0.609 nan 8.230 nan 0.000 0.514 4 K N 0.775 121.129 120.400 -0.077 0.000 2.062 4 K HA -0.089 4.230 4.320 -0.000 0.000 0.205 4 K C 1.067 177.707 176.600 0.067 0.000 1.051 4 K CA 1.731 57.907 56.287 -0.185 0.000 0.941 4 K CB 0.071 32.194 32.500 -0.628 0.000 0.719 4 K HN 0.364 nan 8.250 nan 0.000 0.440 5 D N 0.881 121.294 120.400 0.023 0.000 2.183 5 D HA -0.124 4.516 4.640 -0.000 0.000 0.203 5 D C 1.825 178.152 176.300 0.045 0.000 0.969 5 D CA 0.755 54.784 54.000 0.049 0.000 0.842 5 D CB 0.132 40.949 40.800 0.028 0.000 0.957 5 D HN 0.122 nan 8.370 nan 0.000 0.484 6 K N 1.717 122.142 120.400 0.041 0.000 2.032 6 K HA -0.100 4.220 4.320 -0.000 0.000 0.209 6 K C 2.042 178.657 176.600 0.025 0.000 1.048 6 K CA 0.962 57.267 56.287 0.031 0.000 0.927 6 K CB -0.612 31.910 32.500 0.037 0.000 0.712 6 K HN 0.119 nan 8.250 nan 0.000 0.441 7 I N 0.372 120.977 120.570 0.059 0.000 2.142 7 I HA -0.292 3.878 4.170 -0.000 0.000 0.240 7 I C 2.244 178.315 176.117 -0.076 0.000 1.078 7 I CA 1.186 62.500 61.300 0.023 0.000 1.343 7 I CB -0.345 37.740 38.000 0.142 0.000 1.046 7 I HN 0.100 nan 8.210 nan 0.000 0.405 8 L N 0.663 121.865 121.223 -0.036 0.000 1.990 8 L HA -0.221 4.119 4.340 -0.000 0.000 0.213 8 L C 2.698 179.526 176.870 -0.070 0.000 1.072 8 L CA 1.970 56.759 54.840 -0.085 0.000 0.755 8 L CB -1.233 40.842 42.059 0.026 0.000 0.889 8 L HN 0.352 nan 8.230 nan 0.000 0.432 9 G N -0.823 107.958 108.800 -0.032 0.000 2.421 9 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.216 9 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.216 9 G C 1.577 176.439 174.900 -0.064 0.000 1.171 9 G CA 0.915 45.996 45.100 -0.032 0.000 0.775 9 G HN 0.202 nan 8.290 nan 0.000 0.543 10 V N 1.740 121.610 119.914 -0.073 0.000 2.287 10 V HA -0.168 3.952 4.120 -0.000 0.000 0.248 10 V C 3.359 179.349 176.094 -0.173 0.000 1.053 10 V CA 2.097 64.339 62.300 -0.097 0.000 1.027 10 V CB -1.042 30.733 31.823 -0.079 0.000 0.646 10 V HN 0.486 nan 8.190 nan 0.000 0.447 11 A N -0.085 122.595 122.820 -0.233 0.000 1.892 11 A HA -0.324 3.996 4.320 -0.000 0.000 0.218 11 A C 2.364 179.691 177.584 -0.428 0.000 1.188 11 A CA 2.463 54.237 52.037 -0.439 0.000 0.631 11 A CB -0.599 18.164 19.000 -0.394 0.000 0.822 11 A HN 0.546 nan 8.150 nan 0.000 0.447 12 K N -0.789 119.511 120.400 -0.167 0.000 2.063 12 K HA -0.211 4.109 4.320 -0.000 0.000 0.208 12 K C 1.815 178.393 176.600 -0.037 0.000 1.048 12 K CA 1.676 57.942 56.287 -0.035 0.000 0.928 12 K CB -0.135 32.351 32.500 -0.023 0.000 0.713 12 K HN 0.371 nan 8.250 nan 0.000 0.442 13 E N 0.826 120.980 120.200 -0.077 0.000 2.150 13 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 13 E C 2.095 178.657 176.600 -0.063 0.000 0.985 13 E CA 0.759 57.124 56.400 -0.057 0.000 0.814 13 E CB -0.095 29.571 29.700 -0.057 0.000 0.752 13 E HN 0.381 nan 8.360 nan 0.000 0.466 14 L N -0.531 120.606 121.223 -0.144 0.000 2.027 14 L HA -0.083 4.257 4.340 -0.000 0.000 0.206 14 L C 2.431 179.278 176.870 -0.039 0.000 1.074 14 L CA 0.966 55.714 54.840 -0.155 0.000 0.745 14 L CB -0.454 41.431 42.059 -0.290 0.000 0.898 14 L HN 0.094 nan 8.230 nan 0.000 0.433 15 F N -0.090 119.883 119.950 0.038 0.000 2.202 15 F HA -0.252 4.275 4.527 -0.000 0.000 0.301 15 F C 2.349 178.184 175.800 0.058 0.000 1.082 15 F CA 0.793 58.853 58.000 0.101 0.000 1.313 15 F CB -0.115 39.019 39.000 0.223 0.000 1.024 15 F HN 0.037 nan 8.300 nan 0.000 0.495 16 I N -0.241 120.437 120.570 0.181 0.000 2.500 16 I HA -0.213 3.956 4.170 -0.000 0.000 0.252 16 I C 2.428 178.572 176.117 0.045 0.000 1.142 16 I CA 0.924 62.266 61.300 0.070 0.000 1.451 16 I CB -0.323 37.682 38.000 0.008 0.000 1.093 16 I HN 0.046 nan 8.210 nan 0.000 0.430 17 K N 1.163 121.588 120.400 0.041 0.000 2.044 17 K HA -0.082 4.238 4.320 -0.000 0.000 0.204 17 K C 1.257 177.878 176.600 0.035 0.000 1.049 17 K CA 1.347 57.648 56.287 0.024 0.000 0.945 17 K CB 0.171 32.672 32.500 0.002 0.000 0.724 17 K HN 0.315 nan 8.250 nan 0.000 0.440 18 N N -0.256 118.477 118.700 0.055 0.000 2.181 18 N HA 0.112 4.851 4.740 -0.000 0.000 0.207 18 N C 0.349 175.913 175.510 0.089 0.000 1.182 18 N CA 0.716 53.799 53.050 0.056 0.000 0.893 18 N CB 1.487 39.996 38.487 0.037 0.000 1.032 18 N HN 0.347 nan 8.380 nan 0.000 0.513 19 G N 1.100 109.990 108.800 0.149 0.000 2.710 19 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.668 19 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.668 19 G C 0.057 175.115 174.900 0.263 0.000 1.320 19 G CA -0.124 45.079 45.100 0.172 0.000 0.860 19 G HN 0.107 nan 8.290 nan 0.000 0.538 20 Y N 1.395 121.707 120.300 0.020 0.000 2.092 20 Y HA -0.106 4.444 4.550 -0.000 0.000 0.282 20 Y C 2.920 178.838 175.900 0.030 0.000 1.126 20 Y CA 2.721 60.744 58.100 -0.129 0.000 1.111 20 Y CB -0.385 37.823 38.460 -0.419 0.000 0.987 20 Y HN 0.557 nan 8.280 nan 0.000 0.489 21 N N 0.377 119.044 118.700 -0.056 0.000 2.149 21 N HA -0.186 4.554 4.740 -0.000 0.000 0.188 21 N C 1.823 177.281 175.510 -0.088 0.000 1.019 21 N CA 1.501 54.484 53.050 -0.112 0.000 0.857 21 N CB -0.733 37.749 38.487 -0.008 0.000 0.997 21 N HN 0.502 nan 8.380 nan 0.000 0.426 22 A N 0.084 122.891 122.820 -0.022 0.000 2.119 22 A HA 0.025 4.345 4.320 -0.000 0.000 0.217 22 A C 0.954 178.531 177.584 -0.012 0.000 1.153 22 A CA 0.657 52.688 52.037 -0.009 0.000 0.692 22 A CB -0.207 18.800 19.000 0.012 0.000 0.799 22 A HN 0.141 nan 8.150 nan 0.000 0.458 23 T N 1.813 116.370 114.554 0.006 0.000 2.743 23 T HA 0.455 4.805 4.350 -0.000 0.000 0.293 23 T C 0.167 174.846 174.700 -0.036 0.000 0.945 23 T CA 0.174 62.270 62.100 -0.006 0.000 1.030 23 T CB 0.910 69.794 68.868 0.027 0.000 0.912 23 T HN 0.461 nan 8.240 nan 0.000 0.483 24 T N -0.530 113.993 114.554 -0.051 0.000 2.925 24 T HA 0.361 4.711 4.350 -0.000 0.000 0.285 24 T C 1.826 176.507 174.700 -0.032 0.000 1.021 24 T CA -0.565 61.514 62.100 -0.035 0.000 1.042 24 T CB 1.343 70.201 68.868 -0.016 0.000 1.037 24 T HN 0.538 nan 8.240 nan 0.000 0.481 25 T N -0.248 114.309 114.554 0.004 0.000 2.699 25 T HA -0.076 4.274 4.350 -0.000 0.000 0.268 25 T C 2.291 177.011 174.700 0.033 0.000 1.036 25 T CA 1.524 63.637 62.100 0.023 0.000 1.147 25 T CB -1.410 67.507 68.868 0.081 0.000 0.862 25 T HN 0.854 nan 8.240 nan 0.000 0.446 26 G N 1.263 110.087 108.800 0.041 0.000 2.553 26 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.218 26 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.218 26 G C 1.450 176.356 174.900 0.009 0.000 1.195 26 G CA 1.060 46.181 45.100 0.036 0.000 0.779 26 G HN 0.675 nan 8.290 nan 0.000 0.577 27 E N -0.083 120.108 120.200 -0.015 0.000 2.204 27 E HA -0.055 4.295 4.350 -0.000 0.000 0.194 27 E C 2.526 179.096 176.600 -0.051 0.000 0.989 27 E CA 0.380 56.761 56.400 -0.032 0.000 0.824 27 E CB -0.135 29.538 29.700 -0.045 0.000 0.756 27 E HN 0.576 nan 8.360 nan 0.000 0.477 28 I N 0.068 120.597 120.570 -0.068 0.000 2.163 28 I HA -0.244 3.926 4.170 -0.000 0.000 0.240 28 I C 2.384 178.479 176.117 -0.038 0.000 1.081 28 I CA 0.625 61.867 61.300 -0.096 0.000 1.353 28 I CB -0.197 37.724 38.000 -0.131 0.000 1.054 28 I HN 0.034 nan 8.210 nan 0.000 0.407 29 V N 2.063 121.981 119.914 0.008 0.000 2.261 29 V HA -0.298 3.821 4.120 -0.000 0.000 0.246 29 V C 2.481 178.593 176.094 0.031 0.000 1.047 29 V CA 2.389 64.716 62.300 0.045 0.000 1.015 29 V CB -0.794 31.078 31.823 0.081 0.000 0.642 29 V HN 0.535 nan 8.190 nan 0.000 0.446 30 K N -0.258 120.153 120.400 0.020 0.000 2.362 30 K HA -0.134 4.186 4.320 -0.000 0.000 0.200 30 K C 1.909 178.511 176.600 0.004 0.000 1.046 30 K CA 1.362 57.657 56.287 0.014 0.000 0.952 30 K CB -0.254 32.252 32.500 0.010 0.000 0.753 30 K HN 0.330 nan 8.250 nan 0.000 0.466 31 L N 1.714 122.932 121.223 -0.008 0.000 2.375 31 L HA 0.047 4.387 4.340 -0.000 0.000 0.215 31 L C 1.889 178.753 176.870 -0.010 0.000 1.108 31 L CA 1.192 56.023 54.840 -0.016 0.000 0.830 31 L CB 0.227 42.265 42.059 -0.035 0.000 0.959 31 L HN 0.369 nan 8.230 nan 0.000 0.457 32 S N -2.160 113.539 115.700 -0.002 0.000 2.556 32 S HA 0.100 4.570 4.470 -0.000 0.000 0.216 32 S C 0.635 175.252 174.600 0.027 0.000 0.970 32 S CA 0.140 58.346 58.200 0.010 0.000 0.912 32 S CB -0.137 63.071 63.200 0.014 0.000 0.790 32 S HN 0.436 nan 8.310 nan 0.000 0.504 33 E N 0.199 120.415 120.200 0.027 0.000 2.868 33 E HA -0.161 4.189 4.350 -0.000 0.000 0.278 33 E C 0.067 176.696 176.600 0.048 0.000 1.009 33 E CA 0.720 57.139 56.400 0.032 0.000 0.856 33 E CB -1.985 27.731 29.700 0.027 0.000 1.428 33 E HN 0.526 nan 8.360 nan 0.000 0.423 34 S N -0.648 115.091 115.700 0.064 0.000 2.667 34 S HA 0.739 5.209 4.470 -0.000 0.000 0.292 34 S C -0.256 174.396 174.600 0.087 0.000 1.108 34 S CA 0.091 58.345 58.200 0.090 0.000 0.992 34 S CB 1.387 64.667 63.200 0.133 0.000 1.269 34 S HN 0.335 nan 8.310 nan 0.000 0.528 35 S N 0.037 115.803 115.700 0.109 0.000 2.566 35 S HA 0.475 4.945 4.470 -0.000 0.000 0.298 35 S C 0.462 175.145 174.600 0.138 0.000 1.083 35 S CA -0.781 57.475 58.200 0.092 0.000 0.978 35 S CB 1.622 64.857 63.200 0.059 0.000 1.073 35 S HN 0.783 nan 8.310 nan 0.000 0.491 36 K N 1.604 122.074 120.400 0.117 0.000 2.063 36 K HA -0.076 4.244 4.320 -0.000 0.000 0.208 36 K C 2.008 178.709 176.600 0.168 0.000 1.048 36 K CA 1.835 58.229 56.287 0.179 0.000 0.928 36 K CB -1.071 31.484 32.500 0.093 0.000 0.713 36 K HN 0.850 nan 8.250 nan 0.000 0.442 37 G N 1.001 109.817 108.800 0.027 0.000 2.422 37 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.218 37 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.218 37 G C 1.423 176.431 174.900 0.180 0.000 1.146 37 G CA 0.687 45.785 45.100 -0.003 0.000 0.769 37 G HN 0.331 nan 8.290 nan 0.000 0.547 38 N N 0.640 119.458 118.700 0.197 0.000 2.084 38 N HA -0.048 4.692 4.740 -0.000 0.000 0.190 38 N C 2.278 178.041 175.510 0.422 0.000 1.030 38 N CA 1.032 54.255 53.050 0.288 0.000 0.849 38 N CB -0.257 38.376 38.487 0.244 0.000 1.012 38 N HN 0.363 nan 8.380 nan 0.000 0.423 39 L N 0.098 121.589 121.223 0.448 0.000 2.013 39 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 39 L C 2.013 179.220 176.870 0.562 0.000 1.073 39 L CA 1.577 56.742 54.840 0.542 0.000 0.753 39 L CB -0.413 41.902 42.059 0.426 0.000 0.890 39 L HN 0.179 nan 8.230 nan 0.000 0.432 40 Y N -1.764 118.699 120.300 0.271 0.000 2.200 40 Y HA -0.274 4.276 4.550 -0.000 0.000 0.290 40 Y C 2.333 178.334 175.900 0.169 0.000 1.137 40 Y CA 1.292 59.523 58.100 0.217 0.000 1.163 40 Y CB -1.134 37.423 38.460 0.161 0.000 0.988 40 Y HN 0.244 nan 8.280 nan 0.000 0.518 41 Y N -0.203 120.220 120.300 0.204 0.000 2.384 41 Y HA -0.275 4.275 4.550 -0.000 0.000 0.289 41 Y C 2.115 177.921 175.900 -0.157 0.000 1.152 41 Y CA 1.670 59.766 58.100 -0.006 0.000 1.258 41 Y CB -0.342 38.068 38.460 -0.083 0.000 0.979 41 Y HN 0.200 nan 8.280 nan 0.000 0.549 42 H N -2.724 116.231 119.070 -0.192 0.000 2.481 42 H HA 0.156 4.711 4.556 -0.000 0.000 0.291 42 H C 1.055 175.966 175.328 -0.695 0.000 1.009 42 H CA 1.274 56.958 56.048 -0.606 0.000 1.282 42 H CB -0.146 29.117 29.762 -0.832 0.000 1.457 42 H HN 0.379 nan 8.280 nan 0.000 0.525 43 F N 0.056 120.087 119.950 0.135 0.000 2.752 43 F HA 0.199 4.726 4.527 -0.000 0.000 0.310 43 F C 1.270 177.089 175.800 0.032 0.000 1.097 43 F CA 0.031 58.072 58.000 0.069 0.000 1.238 43 F CB 0.752 39.791 39.000 0.064 0.000 1.061 43 F HN -0.106 nan 8.300 nan 0.000 0.591 44 K N -0.891 119.623 120.400 0.190 0.000 7.539 44 K HA -0.223 4.097 4.320 -0.000 0.000 0.483 44 K C 0.616 177.179 176.600 -0.061 0.000 0.357 44 K CA 1.593 57.952 56.287 0.120 0.000 1.966 44 K CB -1.372 31.189 32.500 0.101 0.000 0.628 44 K HN 0.252 nan 8.250 nan 0.000 0.851 45 T N -0.470 114.062 114.554 -0.036 0.000 2.909 45 T HA 0.434 4.784 4.350 -0.000 0.000 0.299 45 T C 0.364 175.057 174.700 -0.011 0.000 1.073 45 T CA -0.301 61.732 62.100 -0.112 0.000 0.999 45 T CB 2.076 70.942 68.868 -0.004 0.000 1.098 45 T HN 0.329 nan 8.240 nan 0.000 0.477 46 K N 1.302 121.695 120.400 -0.012 0.000 2.074 46 K HA -0.208 4.112 4.320 -0.000 0.000 0.209 46 K C 1.848 178.627 176.600 0.299 0.000 1.048 46 K CA 2.667 59.037 56.287 0.138 0.000 0.926 46 K CB -0.100 32.490 32.500 0.151 0.000 0.713 46 K HN 0.771 nan 8.250 nan 0.000 0.444 47 E N 0.494 120.873 120.200 0.298 0.000 2.097 47 E HA -0.258 4.092 4.350 -0.000 0.000 0.196 47 E C 1.659 178.407 176.600 0.247 0.000 1.000 47 E CA 2.044 58.651 56.400 0.344 0.000 0.804 47 E CB -0.573 29.128 29.700 0.000 0.000 0.740 47 E HN 0.324 nan 8.360 nan 0.000 0.454 48 N N -0.452 118.341 118.700 0.155 0.000 2.216 48 N HA -0.093 4.647 4.740 -0.000 0.000 0.183 48 N C 1.592 177.198 175.510 0.159 0.000 1.017 48 N CA 1.030 54.164 53.050 0.139 0.000 0.861 48 N CB -0.232 38.333 38.487 0.130 0.000 0.986 48 N HN 0.292 nan 8.380 nan 0.000 0.428 49 L N -0.226 121.085 121.223 0.146 0.000 2.012 49 L HA -0.051 4.289 4.340 -0.000 0.000 0.210 49 L C 1.955 178.867 176.870 0.071 0.000 1.073 49 L CA 1.703 56.531 54.840 -0.020 0.000 0.748 49 L CB -1.197 40.751 42.059 -0.185 0.000 0.891 49 L HN 0.245 nan 8.230 nan 0.000 0.431 50 F N -0.637 119.332 119.950 0.032 0.000 2.234 50 F HA -0.143 4.383 4.527 -0.000 0.000 0.299 50 F C 2.037 177.670 175.800 -0.280 0.000 1.087 50 F CA 1.426 59.354 58.000 -0.120 0.000 1.340 50 F CB -0.193 38.588 39.000 -0.366 0.000 1.031 50 F HN 0.079 nan 8.300 nan 0.000 0.500 51 L N -0.053 121.142 121.223 -0.046 0.000 2.201 51 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 51 L C 2.450 179.259 176.870 -0.102 0.000 1.105 51 L CA 1.504 56.279 54.840 -0.109 0.000 0.775 51 L CB -0.491 41.583 42.059 0.024 0.000 0.913 51 L HN 0.251 nan 8.230 nan 0.000 0.440 52 E N 0.294 120.470 120.200 -0.041 0.000 2.051 52 E HA -0.176 4.174 4.350 -0.000 0.000 0.189 52 E C 2.326 178.888 176.600 -0.064 0.000 0.979 52 E CA 0.636 57.038 56.400 0.003 0.000 0.803 52 E CB 0.226 29.996 29.700 0.117 0.000 0.761 52 E HN 0.298 nan 8.360 nan 0.000 0.451 53 I N 1.182 121.672 120.570 -0.134 0.000 2.145 53 I HA -0.297 3.873 4.170 -0.000 0.000 0.244 53 I C 2.502 178.486 176.117 -0.222 0.000 1.075 53 I CA 1.025 62.224 61.300 -0.169 0.000 1.332 53 I CB -0.931 36.930 38.000 -0.232 0.000 1.033 53 I HN 0.269 nan 8.210 nan 0.000 0.410 54 L N 1.009 121.994 121.223 -0.396 0.000 2.042 54 L HA -0.201 4.138 4.340 -0.000 0.000 0.210 54 L C 2.212 179.027 176.870 -0.092 0.000 1.076 54 L CA 1.746 56.394 54.840 -0.320 0.000 0.749 54 L CB -1.040 40.757 42.059 -0.437 0.000 0.893 54 L HN 0.295 nan 8.230 nan 0.000 0.432 55 N N -0.870 117.790 118.700 -0.067 0.000 2.396 55 N HA -0.050 4.690 4.740 -0.000 0.000 0.180 55 N C 1.875 177.396 175.510 0.020 0.000 1.028 55 N CA 0.955 54.004 53.050 -0.002 0.000 0.893 55 N CB 0.168 38.658 38.487 0.005 0.000 0.967 55 N HN 0.382 nan 8.380 nan 0.000 0.440 56 I N 1.227 121.805 120.570 0.012 0.000 2.235 56 I HA -0.149 4.020 4.170 -0.000 0.000 0.241 56 I C 2.090 178.249 176.117 0.070 0.000 1.085 56 I CA 0.749 62.070 61.300 0.035 0.000 1.378 56 I CB -0.088 37.935 38.000 0.038 0.000 1.076 56 I HN -0.066 nan 8.210 nan 0.000 0.415 57 E N 0.690 120.950 120.200 0.099 0.000 2.070 57 E HA -0.268 4.082 4.350 -0.000 0.000 0.197 57 E C 2.103 178.853 176.600 0.249 0.000 1.004 57 E CA 1.203 57.732 56.400 0.215 0.000 0.805 57 E CB -0.459 29.350 29.700 0.181 0.000 0.744 57 E HN 0.397 nan 8.360 nan 0.000 0.451 58 Q N 0.471 120.396 119.800 0.208 0.000 2.096 58 Q HA -0.127 4.213 4.340 -0.000 0.000 0.204 58 Q C 2.313 178.398 176.000 0.142 0.000 0.982 58 Q CA 1.920 57.830 55.803 0.178 0.000 0.850 58 Q CB -0.345 28.460 28.738 0.113 0.000 0.901 58 Q HN 0.366 nan 8.270 nan 0.000 0.422 59 S N 0.222 115.965 115.700 0.073 0.000 2.357 59 S HA -0.059 4.411 4.470 -0.000 0.000 0.221 59 S C 1.674 176.247 174.600 -0.045 0.000 1.031 59 S CA 0.763 58.973 58.200 0.016 0.000 0.982 59 S CB -0.253 62.949 63.200 0.003 0.000 0.853 59 S HN 0.301 nan 8.310 nan 0.000 0.458 60 K N 0.246 120.583 120.400 -0.105 0.000 2.360 60 K HA -0.073 4.247 4.320 -0.000 0.000 0.201 60 K C 1.809 178.160 176.600 -0.415 0.000 1.046 60 K CA 1.096 57.164 56.287 -0.364 0.000 0.945 60 K CB -0.183 31.947 32.500 -0.616 0.000 0.750 60 K HN 0.750 nan 8.250 nan 0.000 0.464 61 W N 1.455 122.607 121.300 -0.246 0.000 2.640 61 W HA -0.030 4.630 4.660 0.000 0.000 0.271 61 W C 1.469 178.019 176.519 0.052 0.000 1.218 61 W CA 0.321 57.639 57.345 -0.045 0.000 1.382 61 W CB 0.290 29.812 29.460 0.104 0.000 1.067 61 W HN 0.015 nan 8.180 nan 0.000 0.590 62 Q N 1.549 121.236 119.800 -0.187 0.000 2.436 62 Q HA -0.167 4.173 4.340 -0.000 0.000 0.209 62 Q C 1.812 177.715 176.000 -0.163 0.000 0.965 62 Q CA 1.732 57.409 55.803 -0.210 0.000 0.910 62 Q CB -0.203 28.513 28.738 -0.036 0.000 0.980 62 Q HN 0.515 nan 8.270 nan 0.000 0.491 63 E N -1.149 118.949 120.200 -0.169 0.000 2.206 63 E HA -0.063 4.287 4.350 -0.000 0.000 0.195 63 E C 1.639 178.148 176.600 -0.151 0.000 0.935 63 E CA 0.126 56.443 56.400 -0.138 0.000 0.875 63 E CB 0.022 29.652 29.700 -0.115 0.000 0.841 63 E HN 0.416 nan 8.360 nan 0.000 0.477 64 Q N 0.131 119.832 119.800 -0.165 0.000 2.297 64 Q HA -0.182 4.158 4.340 -0.000 0.000 0.208 64 Q C 1.573 177.510 176.000 -0.104 0.000 0.981 64 Q CA 1.255 57.005 55.803 -0.087 0.000 0.876 64 Q CB -0.139 28.624 28.738 0.041 0.000 0.921 64 Q HN 0.548 nan 8.270 nan 0.000 0.446 65 W N 0.762 121.774 121.300 -0.479 0.000 2.640 65 W HA -0.035 4.625 4.660 -0.000 0.000 0.268 65 W C 1.483 177.858 176.519 -0.241 0.000 1.263 65 W CA 0.723 57.799 57.345 -0.448 0.000 1.344 65 W CB 0.299 29.360 29.460 -0.665 0.000 1.093 65 W HN 0.031 nan 8.180 nan 0.000 0.603 66 K N 1.609 121.817 120.400 -0.319 0.000 2.025 66 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 66 K C 1.770 178.168 176.600 -0.336 0.000 1.049 66 K CA 1.763 57.829 56.287 -0.368 0.000 0.933 66 K CB -0.454 31.926 32.500 -0.200 0.000 0.714 66 K HN -0.046 nan 8.250 nan 0.000 0.438 67 K N 0.214 120.480 120.400 -0.225 0.000 2.525 67 K HA 0.011 4.331 4.320 -0.000 0.000 0.192 67 K C 0.573 177.075 176.600 -0.164 0.000 1.029 67 K CA 0.652 56.840 56.287 -0.164 0.000 1.029 67 K CB 0.263 32.705 32.500 -0.097 0.000 0.814 67 K HN 0.268 nan 8.250 nan 0.000 0.503 68 E N 0.078 120.135 120.200 -0.238 0.000 2.641 68 E HA -0.051 4.299 4.350 -0.000 0.000 0.224 68 E C 1.246 177.657 176.600 -0.316 0.000 0.951 68 E CA -0.047 56.250 56.400 -0.172 0.000 1.102 68 E CB 0.707 30.400 29.700 -0.012 0.000 1.091 68 E HN 0.312 nan 8.360 nan 0.000 0.507 69 Q N 0.697 120.087 119.800 -0.684 0.000 2.432 69 Q HA 0.040 4.380 4.340 -0.000 0.000 0.205 69 Q C 1.782 177.532 176.000 -0.417 0.000 0.945 69 Q CA 0.558 55.814 55.803 -0.912 0.000 0.924 69 Q CB -0.143 27.636 28.738 -1.600 0.000 1.016 69 Q HN 0.254 nan 8.270 nan 0.000 0.503 70 I N 1.489 121.877 120.570 -0.302 0.000 2.226 70 I HA -0.235 3.934 4.170 -0.000 0.000 0.245 70 I C 1.579 177.629 176.117 -0.112 0.000 1.100 70 I CA 1.235 62.428 61.300 -0.179 0.000 1.374 70 I CB -0.267 37.645 38.000 -0.146 0.000 1.057 70 I HN 0.126 nan 8.210 nan 0.000 0.413 71 K N 1.504 121.850 120.400 -0.090 0.000 2.720 71 K HA 0.133 4.453 4.320 -0.000 0.000 0.206 71 K C 0.027 176.620 176.600 -0.012 0.000 1.000 71 K CA 0.036 56.300 56.287 -0.039 0.000 1.067 71 K CB -0.218 32.272 32.500 -0.017 0.000 0.861 71 K HN 0.311 nan 8.250 nan 0.000 0.492 72 A N 1.142 123.949 122.820 -0.022 0.000 2.476 72 A HA 0.180 4.500 4.320 -0.000 0.000 0.280 72 A C 0.516 178.101 177.584 0.002 0.000 1.081 72 A CA -0.950 51.099 52.037 0.021 0.000 0.753 72 A CB 0.889 19.939 19.000 0.084 0.000 1.248 72 A HN 0.223 nan 8.150 nan 0.000 0.424 73 K N 1.310 121.712 120.400 0.003 0.000 1.980 73 K HA 0.009 4.329 4.320 -0.000 0.000 0.208 73 K C 1.035 177.633 176.600 -0.003 0.000 1.043 73 K CA 1.568 57.848 56.287 -0.011 0.000 0.938 73 K CB -0.883 31.608 32.500 -0.015 0.000 0.724 73 K HN 0.693 nan 8.250 nan 0.000 0.438 74 T N -0.565 113.997 114.554 0.013 0.000 2.813 74 T HA 0.088 4.438 4.350 -0.000 0.000 0.297 74 T C 0.576 175.312 174.700 0.059 0.000 1.036 74 T CA -0.206 61.898 62.100 0.007 0.000 1.044 74 T CB 0.909 69.784 68.868 0.012 0.000 0.993 74 T HN 0.210 nan 8.240 nan 0.000 0.535 75 N N -0.209 118.510 118.700 0.032 0.000 2.354 75 N HA 0.035 4.775 4.740 -0.000 0.000 0.179 75 N C 1.938 177.658 175.510 0.351 0.000 1.021 75 N CA 0.343 53.486 53.050 0.155 0.000 0.887 75 N CB -0.233 38.323 38.487 0.115 0.000 0.974 75 N HN 0.692 nan 8.380 nan 0.000 0.437 76 R N 1.357 122.051 120.500 0.323 0.000 2.159 76 R HA -0.093 4.247 4.340 -0.000 0.000 0.237 76 R C 1.277 177.910 176.300 0.556 0.000 1.131 76 R CA 1.332 57.753 56.100 0.535 0.000 0.982 76 R CB 0.047 30.599 30.300 0.420 0.000 0.868 76 R HN 0.346 nan 8.270 nan 0.000 0.453 77 E N -0.044 120.376 120.200 0.367 0.000 2.112 77 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 77 E C 1.799 178.626 176.600 0.377 0.000 0.979 77 E CA 0.865 57.459 56.400 0.325 0.000 0.814 77 E CB 0.197 29.998 29.700 0.169 0.000 0.762 77 E HN 0.310 nan 8.360 nan 0.000 0.460 78 K N 0.279 120.896 120.400 0.361 0.000 2.147 78 K HA -0.145 4.174 4.320 -0.000 0.000 0.205 78 K C 1.975 178.853 176.600 0.464 0.000 1.049 78 K CA 0.821 57.384 56.287 0.459 0.000 0.936 78 K CB -0.196 32.541 32.500 0.394 0.000 0.722 78 K HN 0.064 nan 8.250 nan 0.000 0.446 79 F N 1.397 121.483 119.950 0.228 0.000 2.014 79 F HA -0.259 4.268 4.527 -0.000 0.000 0.295 79 F C 2.061 177.968 175.800 0.178 0.000 1.145 79 F CA 1.305 59.363 58.000 0.097 0.000 1.178 79 F CB -0.926 38.100 39.000 0.043 0.000 0.972 79 F HN -0.070 nan 8.300 nan 0.000 0.476 80 Y N 0.054 120.452 120.300 0.164 0.000 2.062 80 Y HA -0.335 4.215 4.550 -0.000 0.000 0.276 80 Y C 2.473 178.397 175.900 0.040 0.000 1.189 80 Y CA 2.226 60.361 58.100 0.059 0.000 1.130 80 Y CB -1.198 37.352 38.460 0.151 0.000 0.959 80 Y HN 0.224 nan 8.280 nan 0.000 0.499 81 L N -1.221 120.195 121.223 0.322 0.000 2.046 81 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 81 L C 2.192 179.178 176.870 0.193 0.000 1.077 81 L CA 1.731 56.742 54.840 0.285 0.000 0.747 81 L CB -1.013 41.281 42.059 0.391 0.000 0.896 81 L HN 0.310 nan 8.230 nan 0.000 0.432 82 Y N 0.833 121.070 120.300 -0.106 0.000 2.070 82 Y HA -0.322 4.228 4.550 -0.000 0.000 0.280 82 Y C 2.360 178.092 175.900 -0.280 0.000 1.148 82 Y CA 2.421 60.202 58.100 -0.531 0.000 1.125 82 Y CB -0.620 37.281 38.460 -0.932 0.000 0.975 82 Y HN 0.421 nan 8.280 nan 0.000 0.492 83 N N -0.289 118.309 118.700 -0.170 0.000 2.149 83 N HA -0.208 4.531 4.740 -0.000 0.000 0.188 83 N C 1.648 177.046 175.510 -0.187 0.000 1.019 83 N CA 1.339 54.276 53.050 -0.188 0.000 0.857 83 N CB -0.226 38.142 38.487 -0.198 0.000 0.997 83 N HN 0.560 nan 8.380 nan 0.000 0.426 84 E N 1.137 121.282 120.200 -0.090 0.000 2.028 84 E HA -0.075 4.275 4.350 -0.000 0.000 0.190 84 E C 2.158 178.704 176.600 -0.090 0.000 0.984 84 E CA 0.655 57.028 56.400 -0.045 0.000 0.800 84 E CB -0.073 29.655 29.700 0.047 0.000 0.758 84 E HN 0.310 nan 8.360 nan 0.000 0.448 85 L N 1.087 122.277 121.223 -0.054 0.000 2.081 85 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 85 L C 2.532 179.285 176.870 -0.196 0.000 1.080 85 L CA 0.861 55.707 54.840 0.010 0.000 0.754 85 L CB -0.522 41.663 42.059 0.209 0.000 0.893 85 L HN 0.096 nan 8.230 nan 0.000 0.433 86 S N 0.321 115.717 115.700 -0.507 0.000 2.374 86 S HA -0.196 4.274 4.470 -0.000 0.000 0.227 86 S C 1.954 176.063 174.600 -0.819 0.000 1.037 86 S CA 1.360 58.908 58.200 -1.086 0.000 1.024 86 S CB -0.373 62.089 63.200 -1.230 0.000 0.861 86 S HN 0.340 nan 8.310 nan 0.000 0.456 87 L N 1.066 122.015 121.223 -0.457 0.000 2.201 87 L HA -0.079 4.261 4.340 -0.000 0.000 0.212 87 L C 2.480 179.240 176.870 -0.183 0.000 1.105 87 L CA 1.455 56.130 54.840 -0.274 0.000 0.775 87 L CB -0.673 41.292 42.059 -0.157 0.000 0.913 87 L HN 0.510 nan 8.230 nan 0.000 0.440 88 T N -6.681 107.779 114.554 -0.157 0.000 2.985 88 T HA 0.026 4.376 4.350 -0.000 0.000 0.254 88 T C 0.929 175.593 174.700 -0.059 0.000 1.021 88 T CA -0.072 61.983 62.100 -0.076 0.000 0.957 88 T CB -0.053 68.802 68.868 -0.021 0.000 1.047 88 T HN 0.049 nan 8.240 nan 0.000 0.511 89 T N 2.728 117.226 114.554 -0.093 0.000 2.900 89 T HA 0.090 4.440 4.350 -0.000 0.000 0.307 89 T C 1.286 175.929 174.700 -0.096 0.000 1.065 89 T CA -0.182 61.918 62.100 0.000 0.000 1.105 89 T CB 0.749 69.641 68.868 0.039 0.000 0.979 89 T HN 0.486 nan 8.240 nan 0.000 0.544 90 E N 2.959 123.050 120.200 -0.181 0.000 2.479 90 E HA -0.012 4.337 4.350 -0.000 0.000 0.193 90 E C -0.642 175.713 176.600 -0.407 0.000 1.049 90 E CA 0.180 56.375 56.400 -0.341 0.000 0.870 90 E CB -0.021 29.403 29.700 -0.461 0.000 0.944 90 E HN 0.746 nan 8.360 nan 0.000 0.492 91 Y N 0.021 120.368 120.300 0.078 0.000 2.323 91 Y HA 0.257 4.807 4.550 0.000 0.000 0.331 91 Y C 0.719 176.680 175.900 0.101 0.000 1.092 91 Y CA -0.627 57.547 58.100 0.123 0.000 1.150 91 Y CB 0.682 39.311 38.460 0.283 0.000 1.200 91 Y HN 0.007 nan 8.280 nan 0.000 0.472 92 Y N 0.939 121.268 120.300 0.048 0.000 2.730 92 Y HA -0.592 3.958 4.550 -0.000 0.000 0.479 92 Y C 1.535 177.292 175.900 -0.239 0.000 1.088 92 Y CA 1.942 59.961 58.100 -0.136 0.000 2.941 92 Y CB -1.763 36.575 38.460 -0.204 0.000 1.051 92 Y HN 0.645 nan 8.280 nan 0.000 0.592 93 Y N 0.730 120.962 120.300 -0.113 0.000 2.264 93 Y HA -0.241 4.309 4.550 -0.000 0.000 0.282 93 Y C -0.674 175.023 175.900 -0.337 0.000 1.204 93 Y CA 2.027 59.977 58.100 -0.251 0.000 1.228 93 Y CB -1.625 36.690 38.460 -0.242 0.000 0.971 93 Y HN 0.330 nan 8.280 nan 0.000 0.538 94 P HA -0.048 nan 4.420 nan 0.000 0.241 94 P C 0.735 177.900 177.300 -0.226 0.000 1.191 94 P CA 1.211 64.177 63.100 -0.224 0.000 0.771 94 P CB 0.103 31.697 31.700 -0.175 0.000 0.929 95 L N -1.698 119.346 121.223 -0.298 0.000 2.640 95 L HA 0.127 4.467 4.340 -0.000 0.000 0.230 95 L C 1.988 178.682 176.870 -0.294 0.000 1.123 95 L CA 0.077 54.762 54.840 -0.259 0.000 0.900 95 L CB -0.207 41.665 42.059 -0.313 0.000 1.146 95 L HN -0.162 nan 8.230 nan 0.000 0.484 96 Q N 0.552 120.124 119.800 -0.380 0.000 2.112 96 Q HA -0.244 4.096 4.340 -0.000 0.000 0.206 96 Q C 2.014 177.886 176.000 -0.213 0.000 0.987 96 Q CA 1.670 57.263 55.803 -0.349 0.000 0.858 96 Q CB -0.271 28.263 28.738 -0.341 0.000 0.905 96 Q HN 0.355 nan 8.270 nan 0.000 0.420 97 N N -1.032 117.564 118.700 -0.174 0.000 2.205 97 N HA -0.130 4.610 4.740 -0.000 0.000 0.186 97 N C 1.217 176.708 175.510 -0.031 0.000 1.015 97 N CA 1.329 54.318 53.050 -0.101 0.000 0.862 97 N CB 0.054 38.492 38.487 -0.081 0.000 0.986 97 N HN 0.314 nan 8.380 nan 0.000 0.429 98 A N 0.213 123.035 122.820 0.003 0.000 1.911 98 A HA 0.065 4.384 4.320 -0.000 0.000 0.212 98 A C 2.133 179.726 177.584 0.014 0.000 1.189 98 A CA 0.264 52.339 52.037 0.062 0.000 0.639 98 A CB -0.245 18.890 19.000 0.226 0.000 0.839 98 A HN 0.113 nan 8.150 nan 0.000 0.449 99 I N 0.719 121.316 120.570 0.045 0.000 2.208 99 I HA -0.255 3.914 4.170 -0.000 0.000 0.245 99 I C 2.189 178.324 176.117 0.031 0.000 1.097 99 I CA 0.981 62.303 61.300 0.036 0.000 1.363 99 I CB -0.315 37.591 38.000 -0.156 0.000 1.051 99 I HN 0.254 nan 8.210 nan 0.000 0.413 100 I N 0.302 120.855 120.570 -0.029 0.000 2.076 100 I HA -0.307 3.863 4.170 -0.000 0.000 0.237 100 I C 2.518 178.661 176.117 0.043 0.000 1.059 100 I CA 1.711 63.006 61.300 -0.008 0.000 1.317 100 I CB -1.409 36.572 38.000 -0.031 0.000 1.037 100 I HN 0.349 nan 8.210 nan 0.000 0.398 101 E N 0.202 120.414 120.200 0.021 0.000 2.049 101 E HA -0.295 4.055 4.350 -0.000 0.000 0.198 101 E C 2.168 178.760 176.600 -0.014 0.000 1.007 101 E CA 1.731 58.143 56.400 0.020 0.000 0.809 101 E CB -0.371 29.363 29.700 0.056 0.000 0.749 101 E HN 0.402 nan 8.360 nan 0.000 0.450 102 F N 0.052 119.816 119.950 -0.311 0.000 2.202 102 F HA -0.252 4.275 4.527 -0.000 0.000 0.301 102 F C 2.088 177.792 175.800 -0.159 0.000 1.082 102 F CA 1.384 59.061 58.000 -0.539 0.000 1.313 102 F CB -0.165 38.113 39.000 -1.203 0.000 1.024 102 F HN 0.080 nan 8.300 nan 0.000 0.495 103 Y N 0.754 121.070 120.300 0.027 0.000 2.337 103 Y HA -0.055 4.494 4.550 -0.000 0.000 0.293 103 Y C 2.622 178.499 175.900 -0.039 0.000 1.123 103 Y CA 1.611 59.731 58.100 0.032 0.000 1.201 103 Y CB -0.776 37.713 38.460 0.048 0.000 1.011 103 Y HN 0.119 nan 8.280 nan 0.000 0.545 104 T N -2.366 112.192 114.554 0.006 0.000 3.160 104 T HA -0.071 4.279 4.350 -0.000 0.000 0.257 104 T C 1.300 175.978 174.700 -0.037 0.000 1.147 104 T CA 1.114 63.146 62.100 -0.114 0.000 1.064 104 T CB -0.255 68.569 68.868 -0.074 0.000 0.949 104 T HN 0.560 nan 8.240 nan 0.000 0.526 105 E N -0.950 119.111 120.200 -0.231 0.000 2.538 105 E HA 0.173 4.523 4.350 -0.000 0.000 0.207 105 E C -0.431 175.667 176.600 -0.837 0.000 1.002 105 E CA -0.209 55.888 56.400 -0.505 0.000 0.952 105 E CB 0.512 29.809 29.700 -0.672 0.000 1.031 105 E HN 0.678 nan 8.360 nan 0.000 0.476 106 Y N -2.197 117.910 120.300 -0.322 0.000 2.861 106 Y HA 0.013 4.563 4.550 -0.000 0.000 0.284 106 Y C 0.799 176.487 175.900 -0.354 0.000 1.006 106 Y CA -0.696 57.166 58.100 -0.397 0.000 1.245 106 Y CB -0.413 37.686 38.460 -0.602 0.000 1.415 106 Y HN 0.138 nan 8.280 nan 0.000 0.586 107 Y N -0.324 119.690 120.300 -0.477 0.000 2.352 107 Y HA -0.005 4.545 4.550 -0.000 0.000 0.292 107 Y C 1.992 177.742 175.900 -0.250 0.000 1.136 107 Y CA 0.856 58.628 58.100 -0.546 0.000 1.227 107 Y CB -0.556 37.375 38.460 -0.882 0.000 0.991 107 Y HN -0.136 nan 8.280 nan 0.000 0.545 108 K N 1.537 121.381 120.400 -0.925 0.000 1.985 108 K HA -0.094 4.226 4.320 -0.000 0.000 0.210 108 K C 0.926 177.334 176.600 -0.321 0.000 1.047 108 K CA 1.580 57.433 56.287 -0.722 0.000 0.932 108 K CB -0.912 31.198 32.500 -0.651 0.000 0.716 108 K HN 0.495 nan 8.250 nan 0.000 0.439 109 T N -0.696 113.735 114.554 -0.206 0.000 2.928 109 T HA -0.006 4.343 4.350 -0.000 0.000 0.305 109 T C 0.859 175.507 174.700 -0.086 0.000 1.035 109 T CA 0.002 62.040 62.100 -0.102 0.000 1.145 109 T CB 0.774 69.624 68.868 -0.032 0.000 0.963 109 T HN 0.283 nan 8.240 nan 0.000 0.545 110 N N 2.202 120.865 118.700 -0.060 0.000 2.376 110 N HA -0.041 4.698 4.740 -0.000 0.000 0.177 110 N C 2.019 177.518 175.510 -0.019 0.000 1.024 110 N CA 1.183 54.212 53.050 -0.035 0.000 0.893 110 N CB -0.136 38.336 38.487 -0.026 0.000 0.980 110 N HN 0.669 nan 8.380 nan 0.000 0.439 111 S N 0.165 115.851 115.700 -0.025 0.000 2.363 111 S HA -0.080 4.389 4.470 -0.000 0.000 0.218 111 S C 1.816 176.407 174.600 -0.016 0.000 1.035 111 S CA 1.178 59.367 58.200 -0.018 0.000 1.043 111 S CB -0.410 62.776 63.200 -0.025 0.000 0.986 111 S HN 0.255 nan 8.310 nan 0.000 0.423 112 I N 2.417 122.957 120.570 -0.048 0.000 2.208 112 I HA -0.140 4.030 4.170 -0.000 0.000 0.245 112 I C 2.394 178.525 176.117 0.023 0.000 1.097 112 I CA 1.552 62.824 61.300 -0.048 0.000 1.363 112 I CB -2.217 35.660 38.000 -0.205 0.000 1.051 112 I HN 0.423 nan 8.210 nan 0.000 0.413 113 N N 1.116 119.822 118.700 0.011 0.000 2.137 113 N HA -0.228 4.512 4.740 -0.000 0.000 0.190 113 N C 1.756 177.319 175.510 0.087 0.000 1.017 113 N CA 1.532 54.615 53.050 0.056 0.000 0.859 113 N CB -0.009 38.489 38.487 0.018 0.000 1.002 113 N HN 0.394 nan 8.380 nan 0.000 0.428 114 E N 0.086 120.320 120.200 0.057 0.000 2.038 114 E HA -0.219 4.130 4.350 -0.000 0.000 0.195 114 E C 1.826 178.469 176.600 0.073 0.000 1.000 114 E CA 1.241 57.677 56.400 0.059 0.000 0.803 114 E CB -0.093 29.630 29.700 0.039 0.000 0.750 114 E HN 0.454 nan 8.360 nan 0.000 0.448 115 K N 0.202 120.644 120.400 0.069 0.000 2.103 115 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 115 K C 2.189 178.848 176.600 0.099 0.000 1.048 115 K CA 1.284 57.615 56.287 0.074 0.000 0.930 115 K CB -0.124 32.416 32.500 0.066 0.000 0.716 115 K HN 0.171 nan 8.250 nan 0.000 0.444 116 M N 0.601 120.284 119.600 0.138 0.000 2.132 116 M HA -0.148 4.332 4.480 -0.000 0.000 0.263 116 M C 1.560 177.952 176.300 0.154 0.000 1.065 116 M CA 1.621 57.028 55.300 0.178 0.000 1.122 116 M CB -0.503 32.270 32.600 0.288 0.000 1.365 116 M HN 0.140 nan 8.290 nan 0.000 0.411 117 N N 0.537 119.326 118.700 0.148 0.000 2.120 117 N HA -0.155 4.585 4.740 -0.000 0.000 0.188 117 N C 1.572 177.144 175.510 0.103 0.000 1.024 117 N CA 1.145 54.271 53.050 0.127 0.000 0.852 117 N CB -0.173 38.382 38.487 0.114 0.000 1.003 117 N HN 0.258 nan 8.380 nan 0.000 0.424 118 K N 0.939 121.393 120.400 0.090 0.000 2.001 118 K HA -0.127 4.193 4.320 -0.000 0.000 0.214 118 K C 1.768 178.419 176.600 0.085 0.000 1.050 118 K CA 1.203 57.536 56.287 0.076 0.000 0.934 118 K CB -0.269 32.270 32.500 0.064 0.000 0.718 118 K HN 0.122 nan 8.250 nan 0.000 0.443 119 L N 0.711 121.986 121.223 0.088 0.000 2.079 119 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 119 L C 2.589 179.532 176.870 0.121 0.000 1.081 119 L CA 1.356 56.252 54.840 0.092 0.000 0.752 119 L CB -0.412 41.695 42.059 0.081 0.000 0.896 119 L HN 0.419 nan 8.230 nan 0.000 0.433 120 E N 0.089 120.364 120.200 0.125 0.000 2.338 120 E HA -0.182 4.168 4.350 -0.000 0.000 0.197 120 E C 1.525 178.263 176.600 0.231 0.000 1.007 120 E CA 0.596 57.101 56.400 0.175 0.000 0.849 120 E CB 0.179 29.956 29.700 0.128 0.000 0.774 120 E HN 0.524 nan 8.360 nan 0.000 0.506 121 N N 0.505 119.296 118.700 0.152 0.000 2.376 121 N HA -0.050 4.690 4.740 -0.000 0.000 0.177 121 N C 1.345 176.927 175.510 0.120 0.000 1.024 121 N CA 0.593 53.713 53.050 0.118 0.000 0.893 121 N CB 0.110 38.642 38.487 0.076 0.000 0.980 121 N HN 0.180 nan 8.380 nan 0.000 0.439 122 K N 0.177 120.656 120.400 0.131 0.000 2.076 122 K HA -0.100 4.220 4.320 -0.000 0.000 0.204 122 K C 1.921 178.612 176.600 0.151 0.000 1.051 122 K CA 0.673 57.030 56.287 0.116 0.000 0.949 122 K CB -0.285 32.273 32.500 0.097 0.000 0.726 122 K HN 0.161 nan 8.250 nan 0.000 0.443 123 Y N 1.899 122.215 120.300 0.026 0.000 2.207 123 Y HA -0.217 4.333 4.550 -0.000 0.000 0.287 123 Y C 1.713 177.702 175.900 0.147 0.000 1.156 123 Y CA 1.331 59.440 58.100 0.014 0.000 1.182 123 Y CB 0.006 38.436 38.460 -0.051 0.000 0.979 123 Y HN -0.089 nan 8.280 nan 0.000 0.521 124 I N 0.087 120.671 120.570 0.022 0.000 2.480 124 I HA -0.152 4.018 4.170 -0.000 0.000 0.251 124 I C 2.095 178.276 176.117 0.107 0.000 1.124 124 I CA 1.339 62.631 61.300 -0.013 0.000 1.444 124 I CB -1.390 36.638 38.000 0.046 0.000 1.098 124 I HN 0.233 nan 8.210 nan 0.000 0.428 125 D N 1.871 122.331 120.400 0.100 0.000 2.192 125 D HA -0.261 4.379 4.640 -0.000 0.000 0.189 125 D C 2.172 178.532 176.300 0.101 0.000 1.007 125 D CA 2.234 56.314 54.000 0.133 0.000 0.859 125 D CB 0.094 40.955 40.800 0.103 0.000 0.936 125 D HN 0.278 nan 8.370 nan 0.000 0.447 126 A N -0.703 122.083 122.820 -0.056 0.000 1.896 126 A HA -0.273 4.046 4.320 -0.000 0.000 0.220 126 A C 2.382 179.748 177.584 -0.363 0.000 1.206 126 A CA 2.161 54.014 52.037 -0.307 0.000 0.647 126 A CB -1.494 17.028 19.000 -0.796 0.000 0.828 126 A HN 0.495 nan 8.150 nan 0.000 0.455 127 Y N -1.381 118.768 120.300 -0.253 0.000 2.200 127 Y HA -0.194 4.356 4.550 -0.000 0.000 0.290 127 Y C 2.504 178.468 175.900 0.106 0.000 1.137 127 Y CA 1.811 59.836 58.100 -0.124 0.000 1.163 127 Y CB -0.769 37.751 38.460 0.099 0.000 0.988 127 Y HN 0.647 nan 8.280 nan 0.000 0.518 128 H N -0.195 119.026 119.070 0.251 0.000 2.319 128 H HA -0.164 4.392 4.556 -0.001 0.000 0.299 128 H C 2.149 177.585 175.328 0.179 0.000 1.092 128 H CA 2.125 58.319 56.048 0.245 0.000 1.302 128 H CB -0.520 29.333 29.762 0.151 0.000 1.373 128 H HN 0.075 nan 8.280 nan 0.000 0.497 129 V N 0.906 120.847 119.914 0.044 0.000 2.231 129 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 129 V C 2.576 178.661 176.094 -0.015 0.000 1.054 129 V CA 1.852 64.140 62.300 -0.020 0.000 1.015 129 V CB -0.644 31.198 31.823 0.032 0.000 0.638 129 V HN 0.422 nan 8.190 nan 0.000 0.444 130 I N -0.303 120.242 120.570 -0.042 0.000 2.113 130 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 130 I C 2.420 178.569 176.117 0.053 0.000 1.064 130 I CA 2.110 63.379 61.300 -0.052 0.000 1.320 130 I CB -1.509 36.343 38.000 -0.246 0.000 1.028 130 I HN 0.247 nan 8.210 nan 0.000 0.406 131 F N 0.996 121.042 119.950 0.159 0.000 2.186 131 F HA -0.120 4.407 4.527 -0.000 0.000 0.299 131 F C 2.526 178.469 175.800 0.238 0.000 1.090 131 F CA 1.213 59.318 58.000 0.174 0.000 1.307 131 F CB -0.818 38.144 39.000 -0.063 0.000 1.019 131 F HN 0.070 nan 8.300 nan 0.000 0.489 132 K N 0.568 121.068 120.400 0.167 0.000 1.969 132 K HA -0.194 4.126 4.320 -0.000 0.000 0.216 132 K C 2.077 178.735 176.600 0.096 0.000 1.048 132 K CA 1.791 58.098 56.287 0.034 0.000 0.948 132 K CB -0.178 32.210 32.500 -0.187 0.000 0.726 132 K HN 0.012 nan 8.250 nan 0.000 0.442 133 E N -0.068 120.166 120.200 0.057 0.000 2.130 133 E HA -0.184 4.166 4.350 -0.000 0.000 0.196 133 E C 2.020 178.621 176.600 0.002 0.000 0.998 133 E CA 1.353 57.767 56.400 0.022 0.000 0.806 133 E CB -0.621 29.084 29.700 0.009 0.000 0.738 133 E HN 0.632 nan 8.360 nan 0.000 0.459 134 G N 1.888 110.756 108.800 0.114 0.000 2.469 134 G HA2 -0.307 3.652 3.960 -0.000 0.000 0.219 134 G HA3 -0.307 3.652 3.960 -0.000 0.000 0.219 134 G C 1.551 176.222 174.900 -0.382 0.000 1.150 134 G CA 0.857 45.855 45.100 -0.169 0.000 0.763 134 G HN 0.203 nan 8.290 nan 0.000 0.561 135 N N 0.430 119.170 118.700 0.067 0.000 2.171 135 N HA 0.020 4.760 4.740 -0.000 0.000 0.184 135 N C 2.107 177.588 175.510 -0.048 0.000 1.021 135 N CA 0.437 53.508 53.050 0.035 0.000 0.854 135 N CB -0.292 38.294 38.487 0.166 0.000 0.994 135 N HN 0.269 nan 8.380 nan 0.000 0.426 136 L N 0.451 121.656 121.223 -0.030 0.000 2.700 136 L HA -0.037 4.303 4.340 -0.000 0.000 0.240 136 L C 0.044 176.866 176.870 -0.079 0.000 1.162 136 L CA 0.575 55.390 54.840 -0.041 0.000 0.874 136 L CB -0.325 41.721 42.059 -0.022 0.000 1.001 136 L HN 0.048 nan 8.230 nan 0.000 0.447 137 N N -0.592 118.024 118.700 -0.141 0.000 2.475 137 N HA 0.169 4.908 4.740 -0.000 0.000 0.272 137 N C 0.824 176.203 175.510 -0.219 0.000 1.482 137 N CA 0.258 53.208 53.050 -0.166 0.000 0.863 137 N CB 1.082 39.455 38.487 -0.190 0.000 1.400 137 N HN 0.086 nan 8.380 nan 0.000 0.489 138 G N 0.775 109.464 108.800 -0.185 0.000 2.473 138 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.307 138 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.307 138 G C 0.840 175.582 174.900 -0.265 0.000 0.937 138 G CA 0.889 45.884 45.100 -0.176 0.000 0.947 138 G HN 0.525 nan 8.290 nan 0.000 0.513 139 E N -2.020 117.862 120.200 -0.530 0.000 2.299 139 E HA 0.156 4.506 4.350 -0.000 0.000 0.193 139 E C 0.828 177.148 176.600 -0.467 0.000 0.998 139 E CA 1.103 57.092 56.400 -0.684 0.000 0.851 139 E CB 0.166 29.090 29.700 -1.293 0.000 0.795 139 E HN 0.887 nan 8.360 nan 0.000 0.492 140 W N -1.705 119.600 121.300 0.008 0.000 2.986 140 W HA 0.428 5.088 4.660 -0.000 0.000 0.345 140 W C -1.253 175.261 176.519 -0.008 0.000 1.191 140 W CA -1.072 56.269 57.345 -0.005 0.000 1.170 140 W CB 0.404 29.860 29.460 -0.006 0.000 1.438 140 W HN -0.367 nan 8.180 nan 0.000 0.567 141 S N 1.244 117.128 115.700 0.307 0.000 2.640 141 S HA 0.739 5.209 4.470 -0.000 0.000 0.320 141 S C -1.290 173.392 174.600 0.138 0.000 1.097 141 S CA -0.526 57.788 58.200 0.191 0.000 1.092 141 S CB -0.067 63.185 63.200 0.087 0.000 0.988 141 S HN 0.444 nan 8.310 nan 0.000 0.470 142 I N 5.660 126.309 120.570 0.133 0.000 2.411 142 I HA 0.286 4.456 4.170 -0.000 0.000 0.284 142 I C 1.053 177.167 176.117 -0.005 0.000 1.012 142 I CA -0.565 60.730 61.300 -0.009 0.000 1.119 142 I CB 1.486 39.410 38.000 -0.125 0.000 1.261 142 I HN 0.705 nan 8.210 nan 0.000 0.448 143 N N 3.233 121.918 118.700 -0.025 0.000 1.997 143 N HA -0.179 4.561 4.740 -0.000 0.000 0.198 143 N C 0.332 175.836 175.510 -0.010 0.000 1.070 143 N CA 1.194 54.236 53.050 -0.012 0.000 0.864 143 N CB 0.088 38.562 38.487 -0.023 0.000 1.066 143 N HN 0.535 nan 8.380 nan 0.000 0.425 144 D N 0.382 120.761 120.400 -0.036 0.000 2.428 144 D HA 0.154 4.794 4.640 -0.000 0.000 0.221 144 D C 0.600 176.870 176.300 -0.049 0.000 1.123 144 D CA -0.155 53.831 54.000 -0.024 0.000 0.869 144 D CB 1.466 42.249 40.800 -0.029 0.000 1.032 144 D HN -0.105 nan 8.370 nan 0.000 0.506 145 V N 4.246 124.166 119.914 0.009 0.000 2.379 145 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 145 V C 1.836 177.972 176.094 0.070 0.000 1.044 145 V CA 1.336 63.651 62.300 0.024 0.000 1.036 145 V CB -0.514 31.411 31.823 0.170 0.000 0.664 145 V HN 0.523 nan 8.190 nan 0.000 0.453 146 N N 0.794 119.554 118.700 0.099 0.000 2.137 146 N HA -0.186 4.554 4.740 -0.000 0.000 0.190 146 N C 1.782 177.290 175.510 -0.004 0.000 1.017 146 N CA 1.651 54.721 53.050 0.032 0.000 0.859 146 N CB -0.419 38.055 38.487 -0.021 0.000 1.002 146 N HN 0.513 nan 8.380 nan 0.000 0.428 147 A N 0.200 123.002 122.820 -0.030 0.000 1.855 147 A HA -0.055 4.265 4.320 -0.000 0.000 0.215 147 A C 2.376 179.914 177.584 -0.077 0.000 1.191 147 A CA 1.188 53.197 52.037 -0.047 0.000 0.613 147 A CB -0.843 18.125 19.000 -0.054 0.000 0.829 147 A HN 0.104 nan 8.150 nan 0.000 0.442 148 V N 0.219 120.036 119.914 -0.162 0.000 2.295 148 V HA -0.229 3.890 4.120 -0.000 0.000 0.246 148 V C 2.795 178.756 176.094 -0.221 0.000 1.049 148 V CA 2.362 64.495 62.300 -0.278 0.000 1.024 148 V CB -0.839 30.592 31.823 -0.653 0.000 0.648 148 V HN 0.570 nan 8.190 nan 0.000 0.447 149 S N -0.735 114.900 115.700 -0.109 0.000 2.402 149 S HA -0.281 4.189 4.470 -0.000 0.000 0.233 149 S C 1.986 176.587 174.600 0.002 0.000 1.030 149 S CA 1.963 60.261 58.200 0.163 0.000 1.003 149 S CB -0.262 63.126 63.200 0.313 0.000 0.813 149 S HN 0.606 nan 8.310 nan 0.000 0.477 150 K N 0.837 121.221 120.400 -0.027 0.000 2.098 150 K HA 0.149 4.469 4.320 -0.000 0.000 0.203 150 K C 1.989 178.546 176.600 -0.072 0.000 1.051 150 K CA 0.647 56.908 56.287 -0.044 0.000 0.957 150 K CB -0.138 32.358 32.500 -0.006 0.000 0.738 150 K HN 0.269 nan 8.250 nan 0.000 0.447 151 I N 1.332 121.875 120.570 -0.045 0.000 2.226 151 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 151 I C 2.486 178.550 176.117 -0.089 0.000 1.100 151 I CA 1.163 62.457 61.300 -0.010 0.000 1.374 151 I CB -0.468 37.581 38.000 0.082 0.000 1.057 151 I HN 0.241 nan 8.210 nan 0.000 0.413 152 A N 1.139 123.853 122.820 -0.177 0.000 1.834 152 A HA -0.252 4.068 4.320 -0.000 0.000 0.216 152 A C 2.598 179.817 177.584 -0.608 0.000 1.203 152 A CA 2.337 54.117 52.037 -0.428 0.000 0.621 152 A CB -1.205 17.641 19.000 -0.257 0.000 0.841 152 A HN 0.426 nan 8.150 nan 0.000 0.446 153 A N -0.100 122.192 122.820 -0.880 0.000 1.917 153 A HA -0.282 4.038 4.320 -0.000 0.000 0.219 153 A C 1.891 179.371 177.584 -0.174 0.000 1.182 153 A CA 2.145 53.752 52.037 -0.716 0.000 0.633 153 A CB -0.998 17.596 19.000 -0.675 0.000 0.819 153 A HN 0.761 nan 8.150 nan 0.000 0.448 154 N N -0.521 118.128 118.700 -0.086 0.000 2.300 154 N HA 0.120 4.860 4.740 -0.000 0.000 0.179 154 N C 1.867 177.366 175.510 -0.019 0.000 1.016 154 N CA 0.763 53.840 53.050 0.044 0.000 0.876 154 N CB -0.182 38.331 38.487 0.044 0.000 0.979 154 N HN 0.496 nan 8.380 nan 0.000 0.432 155 A N 0.628 123.381 122.820 -0.113 0.000 1.898 155 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 155 A C 2.295 179.678 177.584 -0.334 0.000 1.181 155 A CA 1.046 52.961 52.037 -0.204 0.000 0.620 155 A CB -0.631 18.260 19.000 -0.182 0.000 0.819 155 A HN 0.074 nan 8.150 nan 0.000 0.442 156 V N 1.011 120.756 119.914 -0.282 0.000 2.307 156 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 156 V C 2.459 178.536 176.094 -0.029 0.000 1.045 156 V CA 2.012 64.179 62.300 -0.221 0.000 1.024 156 V CB -1.026 30.778 31.823 -0.031 0.000 0.651 156 V HN 0.657 nan 8.190 nan 0.000 0.449 157 N N 1.086 119.872 118.700 0.144 0.000 2.272 157 N HA -0.143 4.597 4.740 -0.000 0.000 0.185 157 N C 1.803 177.408 175.510 0.159 0.000 1.014 157 N CA 1.678 54.888 53.050 0.267 0.000 0.870 157 N CB -0.293 38.386 38.487 0.322 0.000 0.975 157 N HN 0.511 nan 8.380 nan 0.000 0.433 158 G N 0.574 109.455 108.800 0.136 0.000 2.394 158 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.215 158 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.215 158 G C 1.764 176.816 174.900 0.252 0.000 1.165 158 G CA 0.346 45.623 45.100 0.295 0.000 0.784 158 G HN 0.335 nan 8.290 nan 0.000 0.535 159 I N 0.474 121.043 120.570 -0.003 0.000 2.252 159 I HA -0.125 4.045 4.170 -0.000 0.000 0.245 159 I C 2.744 178.855 176.117 -0.010 0.000 1.102 159 I CA 0.398 61.668 61.300 -0.050 0.000 1.385 159 I CB -0.269 37.601 38.000 -0.217 0.000 1.064 159 I HN 0.008 nan 8.210 nan 0.000 0.414 160 V N 0.791 120.686 119.914 -0.033 0.000 2.261 160 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 160 V C 2.562 178.625 176.094 -0.053 0.000 1.047 160 V CA 2.607 64.872 62.300 -0.057 0.000 1.015 160 V CB -0.934 30.847 31.823 -0.069 0.000 0.642 160 V HN 0.623 nan 8.190 nan 0.000 0.446 161 T N -2.878 111.617 114.554 -0.099 0.000 3.107 161 T HA 0.079 4.429 4.350 -0.000 0.000 0.249 161 T C 0.900 175.329 174.700 -0.452 0.000 1.096 161 T CA 0.381 62.300 62.100 -0.302 0.000 1.012 161 T CB -0.317 68.280 68.868 -0.452 0.000 0.977 161 T HN 0.363 nan 8.240 nan 0.000 0.527 162 F N 1.950 121.900 119.950 -0.001 0.000 2.654 162 F HA 0.313 4.840 4.527 -0.000 0.000 0.303 162 F C 1.612 177.415 175.800 0.005 0.000 1.099 162 F CA -0.307 57.694 58.000 0.000 0.000 1.270 162 F CB 0.823 39.810 39.000 -0.021 0.000 1.024 162 F HN 0.331 nan 8.300 nan 0.000 0.548 163 T N -5.162 109.464 114.554 0.119 0.000 3.209 163 T HA 0.097 4.446 4.350 -0.000 0.000 0.295 163 T C 0.198 174.935 174.700 0.061 0.000 0.977 163 T CA -0.158 61.988 62.100 0.076 0.000 0.922 163 T CB -0.891 68.007 68.868 0.050 0.000 1.152 163 T HN 0.153 nan 8.240 nan 0.000 0.527 164 H N 2.733 121.779 119.070 -0.038 0.000 3.195 164 H HA 0.284 4.840 4.556 -0.000 0.000 0.241 164 H C 1.164 176.471 175.328 -0.036 0.000 1.823 164 H CA 0.411 56.427 56.048 -0.054 0.000 1.466 164 H CB -0.020 29.691 29.762 -0.085 0.000 1.819 164 H HN 0.707 nan 8.280 nan 0.000 0.575 165 E N 1.403 121.499 120.200 -0.174 0.000 3.001 165 E HA 0.012 4.361 4.350 -0.000 0.000 0.211 165 E C 0.057 176.576 176.600 -0.135 0.000 1.026 165 E CA -0.315 55.986 56.400 -0.165 0.000 1.614 165 E CB 0.138 29.800 29.700 -0.062 0.000 1.672 165 E HN 0.434 nan 8.360 nan 0.000 0.869 166 Q N 2.208 121.958 119.800 -0.083 0.000 2.852 166 Q HA 0.263 4.603 4.340 -0.000 0.000 0.262 166 Q C -0.374 175.598 176.000 -0.048 0.000 1.051 166 Q CA -0.797 54.971 55.803 -0.058 0.000 0.894 166 Q CB -0.261 28.458 28.738 -0.031 0.000 1.381 166 Q HN 0.168 nan 8.270 nan 0.000 0.501 167 N N 0.131 118.812 118.700 -0.031 0.000 1.794 167 N HA -0.203 4.536 4.740 -0.000 0.000 0.324 167 N C 0.843 176.345 175.510 -0.013 0.000 1.301 167 N CA 0.081 53.120 53.050 -0.020 0.000 0.798 167 N CB 0.117 38.598 38.487 -0.010 0.000 1.038 167 N HN 0.634 nan 8.380 nan 0.000 0.506 168 I N 3.640 124.202 120.570 -0.012 0.000 3.083 168 I HA -0.201 3.969 4.170 -0.000 0.000 0.273 168 I C 1.148 177.266 176.117 0.001 0.000 1.297 168 I CA 0.644 61.941 61.300 -0.005 0.000 1.452 168 I CB -0.083 37.915 38.000 -0.004 0.000 1.078 168 I HN 0.644 nan 8.210 nan 0.000 0.484 169 N N 0.678 119.380 118.700 0.004 0.000 2.251 169 N HA -0.135 4.605 4.740 -0.000 0.000 0.181 169 N C 1.699 177.218 175.510 0.016 0.000 1.019 169 N CA 0.808 53.864 53.050 0.011 0.000 0.862 169 N CB -0.195 38.298 38.487 0.010 0.000 0.992 169 N HN 0.309 nan 8.380 nan 0.000 0.429 170 E N 1.509 121.716 120.200 0.012 0.000 2.106 170 E HA -0.067 4.282 4.350 -0.000 0.000 0.192 170 E C 1.950 178.561 176.600 0.020 0.000 0.984 170 E CA 0.661 57.071 56.400 0.017 0.000 0.806 170 E CB 0.019 29.727 29.700 0.012 0.000 0.750 170 E HN 0.262 nan 8.360 nan 0.000 0.458 171 R N 0.025 120.532 120.500 0.011 0.000 2.073 171 R HA -0.039 4.300 4.340 -0.000 0.000 0.234 171 R C 2.542 178.849 176.300 0.012 0.000 1.134 171 R CA 1.354 57.459 56.100 0.008 0.000 0.952 171 R CB -0.264 30.035 30.300 -0.000 0.000 0.850 171 R HN 0.188 nan 8.270 nan 0.000 0.433 172 I N 0.537 121.116 120.570 0.014 0.000 2.394 172 I HA -0.263 3.907 4.170 -0.000 0.000 0.251 172 I C 2.443 178.591 176.117 0.052 0.000 1.136 172 I CA 1.089 62.405 61.300 0.026 0.000 1.425 172 I CB -0.216 37.798 38.000 0.024 0.000 1.079 172 I HN 0.195 nan 8.210 nan 0.000 0.425 173 K N 1.613 122.044 120.400 0.050 0.000 2.001 173 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 173 K C 2.212 178.863 176.600 0.084 0.000 1.048 173 K CA 1.203 57.530 56.287 0.066 0.000 0.932 173 K CB -0.045 32.486 32.500 0.052 0.000 0.715 173 K HN 0.208 nan 8.250 nan 0.000 0.437 174 L N 0.659 121.924 121.223 0.070 0.000 2.042 174 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 174 L C 2.726 179.667 176.870 0.117 0.000 1.076 174 L CA 1.107 55.997 54.840 0.083 0.000 0.749 174 L CB -0.390 41.702 42.059 0.054 0.000 0.893 174 L HN 0.379 nan 8.230 nan 0.000 0.432 175 M N 0.530 120.184 119.600 0.091 0.000 2.065 175 M HA -0.237 4.243 4.480 -0.000 0.000 0.259 175 M C 1.761 178.174 176.300 0.189 0.000 1.069 175 M CA 2.005 57.371 55.300 0.111 0.000 1.110 175 M CB -0.706 31.917 32.600 0.038 0.000 1.328 175 M HN 0.160 nan 8.290 nan 0.000 0.405 176 N N -0.736 118.072 118.700 0.179 0.000 2.223 176 N HA -0.173 4.566 4.740 -0.000 0.000 0.185 176 N C 1.635 177.303 175.510 0.263 0.000 1.016 176 N CA 0.710 53.919 53.050 0.265 0.000 0.863 176 N CB -0.101 38.554 38.487 0.280 0.000 0.983 176 N HN 0.182 nan 8.380 nan 0.000 0.429 177 K N 1.066 121.591 120.400 0.208 0.000 2.026 177 K HA -0.116 4.204 4.320 -0.000 0.000 0.208 177 K C 1.729 178.435 176.600 0.177 0.000 1.048 177 K CA 1.012 57.409 56.287 0.183 0.000 0.929 177 K CB -0.617 31.976 32.500 0.154 0.000 0.713 177 K HN 0.146 nan 8.250 nan 0.000 0.439 178 F N 1.810 121.805 119.950 0.076 0.000 2.026 178 F HA -0.246 4.281 4.527 -0.000 0.000 0.296 178 F C 2.177 178.033 175.800 0.093 0.000 1.133 178 F CA 2.183 60.227 58.000 0.072 0.000 1.188 178 F CB -0.817 38.194 39.000 0.018 0.000 0.968 178 F HN -0.020 nan 8.300 nan 0.000 0.476 179 S N 0.125 115.717 115.700 -0.180 0.000 2.407 179 S HA -0.330 4.140 4.470 -0.000 0.000 0.235 179 S C 1.952 176.360 174.600 -0.320 0.000 1.036 179 S CA 1.582 59.556 58.200 -0.377 0.000 1.013 179 S CB -0.611 62.196 63.200 -0.654 0.000 0.820 179 S HN 0.630 nan 8.310 nan 0.000 0.476 180 Q N 0.552 120.269 119.800 -0.137 0.000 1.946 180 Q HA -0.081 4.259 4.340 -0.000 0.000 0.199 180 Q C 2.102 178.118 176.000 0.026 0.000 0.979 180 Q CA 1.125 56.980 55.803 0.087 0.000 0.834 180 Q CB -0.179 28.703 28.738 0.240 0.000 0.899 180 Q HN 0.367 nan 8.270 nan 0.000 0.431 181 I N 0.957 121.529 120.570 0.003 0.000 2.103 181 I HA -0.339 3.831 4.170 -0.000 0.000 0.241 181 I C 2.336 178.409 176.117 -0.073 0.000 1.036 181 I CA 1.600 62.891 61.300 -0.015 0.000 1.300 181 I CB -1.536 36.471 38.000 0.011 0.000 1.010 181 I HN 0.290 nan 8.210 nan 0.000 0.406 182 F N 1.432 121.166 119.950 -0.359 0.000 2.008 182 F HA -0.273 4.254 4.527 -0.001 0.000 0.297 182 F C 2.602 178.261 175.800 -0.234 0.000 1.156 182 F CA 1.893 59.676 58.000 -0.361 0.000 1.191 182 F CB -0.811 37.858 39.000 -0.551 0.000 0.955 182 F HN -0.089 nan 8.300 nan 0.000 0.497 183 L N 0.140 121.328 121.223 -0.058 0.000 2.103 183 L HA -0.361 3.979 4.340 -0.000 0.000 0.215 183 L C 2.460 179.275 176.870 -0.091 0.000 1.080 183 L CA 1.856 56.621 54.840 -0.125 0.000 0.764 183 L CB -0.962 41.136 42.059 0.065 0.000 0.890 183 L HN 0.412 nan 8.230 nan 0.000 0.435 184 N N 0.278 118.951 118.700 -0.043 0.000 2.025 184 N HA -0.171 4.569 4.740 -0.000 0.000 0.194 184 N C 1.786 177.241 175.510 -0.092 0.000 1.044 184 N CA 1.624 54.661 53.050 -0.021 0.000 0.851 184 N CB -0.179 38.312 38.487 0.006 0.000 1.036 184 N HN 0.357 nan 8.380 nan 0.000 0.422 185 G N 1.279 109.979 108.800 -0.166 0.000 2.527 185 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.219 185 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.219 185 G C 1.635 176.370 174.900 -0.275 0.000 1.117 185 G CA 0.014 44.990 45.100 -0.206 0.000 0.759 185 G HN 0.283 nan 8.290 nan 0.000 0.556 186 L N -0.417 120.601 121.223 -0.341 0.000 2.201 186 L HA 0.072 4.412 4.340 -0.000 0.000 0.212 186 L C 1.055 177.823 176.870 -0.170 0.000 1.105 186 L CA 0.500 55.124 54.840 -0.360 0.000 0.775 186 L CB -0.046 41.734 42.059 -0.465 0.000 0.913 186 L HN 0.169 nan 8.230 nan 0.000 0.440 187 S N 0.000 115.656 115.700 -0.074 0.000 2.498 187 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 187 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 187 S CB 0.000 63.243 63.200 0.072 0.000 0.593 187 S HN 0.000 nan 8.310 nan 0.000 0.517