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 3btc_1_A DATA FIRST_RESID 2 DATA SEQUENCE NLKDKILGVA KELFIKNGYN ATTTGEIVKL SESSKGNLYY HFKTKENLFL DATA SEQUENCE EILNIQESKW 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 0.000 175.519 175.510 0.016 0.000 1.280 2 N CA 0.000 53.061 53.050 0.018 0.000 0.885 2 N CB 0.000 38.501 38.487 0.023 0.000 1.341 3 L N 3.426 124.665 121.223 0.027 0.000 2.131 3 L HA 0.054 4.394 4.340 -0.000 0.000 0.210 3 L C 2.316 179.190 176.870 0.006 0.000 1.092 3 L CA 2.001 56.864 54.840 0.039 0.000 0.759 3 L CB -0.615 41.491 42.059 0.079 0.000 0.903 3 L HN 0.223 nan 8.230 nan 0.000 0.435 4 K N -0.928 119.415 120.400 -0.094 0.000 2.031 4 K HA -0.172 4.148 4.320 -0.000 0.000 0.205 4 K C 1.728 178.322 176.600 -0.010 0.000 1.049 4 K CA 1.595 57.751 56.287 -0.218 0.000 0.939 4 K CB -0.157 32.004 32.500 -0.566 0.000 0.717 4 K HN 0.257 nan 8.250 nan 0.000 0.438 5 D N 0.885 121.282 120.400 -0.006 0.000 2.149 5 D HA -0.159 4.481 4.640 -0.000 0.000 0.198 5 D C 1.755 178.066 176.300 0.018 0.000 0.990 5 D CA 1.116 55.128 54.000 0.020 0.000 0.839 5 D CB 0.032 40.842 40.800 0.017 0.000 0.948 5 D HN 0.250 nan 8.370 nan 0.000 0.460 6 K N 0.182 120.592 120.400 0.016 0.000 2.057 6 K HA -0.066 4.253 4.320 -0.000 0.000 0.207 6 K C 2.202 178.808 176.600 0.011 0.000 1.049 6 K CA 0.675 56.971 56.287 0.014 0.000 0.931 6 K CB -0.071 32.440 32.500 0.019 0.000 0.714 6 K HN 0.085 nan 8.250 nan 0.000 0.440 7 I N 0.984 121.571 120.570 0.027 0.000 2.179 7 I HA -0.323 3.846 4.170 -0.000 0.000 0.242 7 I C 2.164 178.253 176.117 -0.046 0.000 1.088 7 I CA 1.155 62.465 61.300 0.016 0.000 1.357 7 I CB -0.232 37.828 38.000 0.099 0.000 1.051 7 I HN 0.187 nan 8.210 nan 0.000 0.409 8 L N 0.353 121.551 121.223 -0.042 0.000 1.989 8 L HA -0.183 4.157 4.340 -0.000 0.000 0.211 8 L C 2.709 179.558 176.870 -0.035 0.000 1.071 8 L CA 1.809 56.603 54.840 -0.076 0.000 0.749 8 L CB -1.241 40.801 42.059 -0.028 0.000 0.890 8 L HN 0.343 nan 8.230 nan 0.000 0.431 9 G N -0.672 108.119 108.800 -0.014 0.000 2.440 9 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.218 9 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.218 9 G C 1.569 176.460 174.900 -0.016 0.000 1.154 9 G CA 1.005 46.101 45.100 -0.007 0.000 0.767 9 G HN 0.208 nan 8.290 nan 0.000 0.552 10 V N 1.415 121.313 119.914 -0.028 0.000 2.323 10 V HA -0.046 4.073 4.120 -0.000 0.000 0.244 10 V C 3.319 179.365 176.094 -0.081 0.000 1.041 10 V CA 1.847 64.119 62.300 -0.046 0.000 1.025 10 V CB -0.854 30.942 31.823 -0.044 0.000 0.656 10 V HN 0.478 nan 8.190 nan 0.000 0.451 11 A N 0.193 122.955 122.820 -0.096 0.000 1.873 11 A HA -0.343 3.977 4.320 -0.000 0.000 0.218 11 A C 2.324 179.863 177.584 -0.075 0.000 1.193 11 A CA 2.594 54.526 52.037 -0.175 0.000 0.629 11 A CB -0.648 18.303 19.000 -0.082 0.000 0.826 11 A HN 0.540 nan 8.150 nan 0.000 0.447 12 K N -0.760 119.683 120.400 0.072 0.000 2.034 12 K HA -0.252 4.068 4.320 -0.000 0.000 0.214 12 K C 1.910 178.563 176.600 0.089 0.000 1.051 12 K CA 1.876 58.253 56.287 0.150 0.000 0.931 12 K CB -0.211 32.323 32.500 0.056 0.000 0.715 12 K HN 0.406 nan 8.250 nan 0.000 0.446 13 E N 0.875 121.081 120.200 0.010 0.000 2.085 13 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 13 E C 2.160 178.742 176.600 -0.031 0.000 0.994 13 E CA 1.075 57.469 56.400 -0.009 0.000 0.801 13 E CB -0.266 29.420 29.700 -0.022 0.000 0.743 13 E HN 0.407 nan 8.360 nan 0.000 0.453 14 L N -0.451 120.708 121.223 -0.107 0.000 2.046 14 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 14 L C 2.499 179.291 176.870 -0.129 0.000 1.077 14 L CA 1.137 55.872 54.840 -0.175 0.000 0.747 14 L CB -0.481 41.390 42.059 -0.314 0.000 0.896 14 L HN 0.080 nan 8.230 nan 0.000 0.432 15 F N -0.132 119.837 119.950 0.031 0.000 2.134 15 F HA -0.247 4.280 4.527 -0.000 0.000 0.299 15 F C 2.405 178.224 175.800 0.031 0.000 1.097 15 F CA 1.073 59.114 58.000 0.068 0.000 1.264 15 F CB -0.272 38.859 39.000 0.219 0.000 1.001 15 F HN -0.037 nan 8.300 nan 0.000 0.479 16 I N -0.025 120.653 120.570 0.179 0.000 2.286 16 I HA -0.287 3.883 4.170 -0.000 0.000 0.248 16 I C 2.345 178.481 176.117 0.032 0.000 1.115 16 I CA 1.312 62.649 61.300 0.061 0.000 1.392 16 I CB -0.285 37.719 38.000 0.007 0.000 1.065 16 I HN 0.029 nan 8.210 nan 0.000 0.418 17 K N 0.939 121.351 120.400 0.020 0.000 2.116 17 K HA -0.013 4.307 4.320 -0.000 0.000 0.203 17 K C 1.211 177.812 176.600 0.002 0.000 1.052 17 K CA 1.365 57.652 56.287 -0.001 0.000 0.952 17 K CB 0.176 32.664 32.500 -0.020 0.000 0.729 17 K HN 0.198 nan 8.250 nan 0.000 0.446 18 N N -0.126 118.580 118.700 0.010 0.000 2.194 18 N HA 0.181 4.921 4.740 -0.000 0.000 0.231 18 N C -0.420 175.117 175.510 0.045 0.000 1.247 18 N CA 0.622 53.677 53.050 0.008 0.000 0.884 18 N CB 1.327 39.799 38.487 -0.026 0.000 1.146 18 N HN 0.316 nan 8.380 nan 0.000 0.516 19 G N 1.213 110.075 108.800 0.103 0.000 2.829 19 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.628 19 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.628 19 G C 0.252 175.315 174.900 0.271 0.000 1.412 19 G CA 0.001 45.189 45.100 0.147 0.000 0.864 19 G HN 0.216 nan 8.290 nan 0.000 0.544 20 Y N 1.335 121.690 120.300 0.092 0.000 2.184 20 Y HA -0.066 4.483 4.550 -0.000 0.000 0.290 20 Y C 2.783 178.773 175.900 0.149 0.000 1.129 20 Y CA 2.529 60.669 58.100 0.066 0.000 1.144 20 Y CB -0.254 37.976 38.460 -0.384 0.000 0.995 20 Y HN 0.542 nan 8.280 nan 0.000 0.513 21 N N 0.631 119.285 118.700 -0.077 0.000 2.084 21 N HA -0.168 4.571 4.740 -0.000 0.000 0.190 21 N C 1.992 177.423 175.510 -0.132 0.000 1.030 21 N CA 1.584 54.542 53.050 -0.154 0.000 0.849 21 N CB -0.866 37.610 38.487 -0.018 0.000 1.012 21 N HN 0.486 nan 8.380 nan 0.000 0.423 22 A N 0.638 123.420 122.820 -0.064 0.000 2.070 22 A HA -0.037 4.283 4.320 -0.000 0.000 0.220 22 A C 1.082 178.611 177.584 -0.092 0.000 1.159 22 A CA 0.892 52.893 52.037 -0.060 0.000 0.656 22 A CB -0.652 18.328 19.000 -0.033 0.000 0.800 22 A HN 0.216 nan 8.150 nan 0.000 0.453 23 T N 1.500 115.980 114.554 -0.123 0.000 2.851 23 T HA 0.419 4.769 4.350 -0.000 0.000 0.298 23 T C 0.400 174.990 174.700 -0.184 0.000 0.977 23 T CA 0.562 62.539 62.100 -0.205 0.000 1.126 23 T CB 0.810 69.424 68.868 -0.424 0.000 0.916 23 T HN 0.543 nan 8.240 nan 0.000 0.529 24 T N -1.112 113.351 114.554 -0.153 0.000 2.918 24 T HA 0.399 4.748 4.350 -0.000 0.000 0.286 24 T C 1.626 176.276 174.700 -0.084 0.000 1.026 24 T CA -0.449 61.594 62.100 -0.095 0.000 1.031 24 T CB 1.458 70.290 68.868 -0.060 0.000 1.046 24 T HN 0.540 nan 8.240 nan 0.000 0.479 25 T N -0.876 113.662 114.554 -0.026 0.000 2.962 25 T HA 0.076 4.426 4.350 -0.000 0.000 0.270 25 T C 2.190 176.890 174.700 0.001 0.000 1.088 25 T CA 1.175 63.278 62.100 0.005 0.000 1.127 25 T CB -1.060 67.849 68.868 0.069 0.000 0.883 25 T HN 0.842 nan 8.240 nan 0.000 0.493 26 G N 1.676 110.472 108.800 -0.007 0.000 2.480 26 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.216 26 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.216 26 G C 1.456 176.344 174.900 -0.021 0.000 1.200 26 G CA 0.851 45.948 45.100 -0.005 0.000 0.782 26 G HN 0.630 nan 8.290 nan 0.000 0.554 27 E N 0.250 120.422 120.200 -0.047 0.000 2.049 27 E HA -0.163 4.187 4.350 -0.000 0.000 0.198 27 E C 2.537 179.098 176.600 -0.064 0.000 1.007 27 E CA 1.120 57.483 56.400 -0.062 0.000 0.809 27 E CB -0.282 29.362 29.700 -0.094 0.000 0.749 27 E HN 0.508 nan 8.360 nan 0.000 0.450 28 I N 0.832 121.350 120.570 -0.085 0.000 2.151 28 I HA -0.315 3.855 4.170 -0.000 0.000 0.243 28 I C 2.449 178.554 176.117 -0.021 0.000 1.080 28 I CA 1.009 62.263 61.300 -0.077 0.000 1.339 28 I CB -0.445 37.502 38.000 -0.088 0.000 1.039 28 I HN 0.005 nan 8.210 nan 0.000 0.409 29 V N 0.615 120.532 119.914 0.006 0.000 2.223 29 V HA -0.289 3.830 4.120 -0.000 0.000 0.244 29 V C 2.598 178.704 176.094 0.020 0.000 1.045 29 V CA 1.779 64.100 62.300 0.035 0.000 1.000 29 V CB -0.681 31.171 31.823 0.049 0.000 0.635 29 V HN 0.340 nan 8.190 nan 0.000 0.445 30 K N -0.259 120.145 120.400 0.007 0.000 2.074 30 K HA -0.149 4.171 4.320 -0.000 0.000 0.209 30 K C 2.021 178.618 176.600 -0.004 0.000 1.048 30 K CA 1.662 57.951 56.287 0.002 0.000 0.926 30 K CB -0.648 31.849 32.500 -0.005 0.000 0.713 30 K HN 0.399 nan 8.250 nan 0.000 0.444 31 L N 0.688 121.902 121.223 -0.015 0.000 2.313 31 L HA -0.090 4.250 4.340 -0.000 0.000 0.214 31 L C 1.798 178.661 176.870 -0.011 0.000 1.119 31 L CA 1.085 55.914 54.840 -0.019 0.000 0.809 31 L CB -0.116 41.921 42.059 -0.037 0.000 0.933 31 L HN 0.136 nan 8.230 nan 0.000 0.449 32 S N -2.165 113.533 115.700 -0.002 0.000 2.557 32 S HA 0.086 4.556 4.470 -0.000 0.000 0.223 32 S C 0.581 175.194 174.600 0.021 0.000 0.969 32 S CA -0.397 57.808 58.200 0.008 0.000 0.927 32 S CB 0.126 63.335 63.200 0.014 0.000 0.806 32 S HN 0.366 nan 8.310 nan 0.000 0.489 33 E N 0.493 120.704 120.200 0.019 0.000 2.389 33 E HA -0.182 4.168 4.350 -0.000 0.000 0.243 33 E C 0.072 176.693 176.600 0.036 0.000 1.154 33 E CA 0.679 57.092 56.400 0.023 0.000 0.723 33 E CB -1.710 28.001 29.700 0.018 0.000 1.261 33 E HN 0.589 nan 8.360 nan 0.000 0.390 34 S N -0.871 114.858 115.700 0.049 0.000 2.694 34 S HA 0.765 5.235 4.470 -0.000 0.000 0.286 34 S C -0.394 174.248 174.600 0.070 0.000 1.080 34 S CA 0.165 58.408 58.200 0.071 0.000 0.953 34 S CB 1.553 64.815 63.200 0.103 0.000 1.313 34 S HN 0.358 nan 8.310 nan 0.000 0.555 35 S N -0.386 115.370 115.700 0.093 0.000 2.588 35 S HA 0.505 4.975 4.470 -0.000 0.000 0.275 35 S C 0.098 174.768 174.600 0.116 0.000 1.130 35 S CA -0.903 57.347 58.200 0.084 0.000 0.855 35 S CB 1.508 64.748 63.200 0.066 0.000 1.116 35 S HN 0.694 nan 8.310 nan 0.000 0.472 36 K N 0.867 121.327 120.400 0.100 0.000 2.113 36 K HA -0.081 4.238 4.320 -0.000 0.000 0.208 36 K C 2.111 178.814 176.600 0.172 0.000 1.047 36 K CA 1.698 58.062 56.287 0.127 0.000 0.928 36 K CB -0.764 31.788 32.500 0.086 0.000 0.716 36 K HN 0.782 nan 8.250 nan 0.000 0.446 37 G N 1.594 110.472 108.800 0.130 0.000 2.421 37 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.216 37 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.216 37 G C 1.331 176.356 174.900 0.209 0.000 1.171 37 G CA 0.700 45.887 45.100 0.145 0.000 0.775 37 G HN 0.306 nan 8.290 nan 0.000 0.543 38 N N 0.452 119.258 118.700 0.177 0.000 2.244 38 N HA -0.031 4.709 4.740 -0.000 0.000 0.183 38 N C 2.285 178.010 175.510 0.358 0.000 1.016 38 N CA 0.980 54.163 53.050 0.222 0.000 0.866 38 N CB -0.019 38.587 38.487 0.199 0.000 0.980 38 N HN 0.388 nan 8.380 nan 0.000 0.430 39 L N 0.110 121.534 121.223 0.334 0.000 2.027 39 L HA -0.180 4.160 4.340 -0.000 0.000 0.206 39 L C 2.464 179.556 176.870 0.370 0.000 1.074 39 L CA 1.338 56.417 54.840 0.398 0.000 0.745 39 L CB -0.655 41.590 42.059 0.310 0.000 0.898 39 L HN 0.138 nan 8.230 nan 0.000 0.433 40 Y N -0.824 119.602 120.300 0.211 0.000 2.224 40 Y HA -0.359 4.191 4.550 -0.000 0.000 0.289 40 Y C 2.353 178.315 175.900 0.104 0.000 1.146 40 Y CA 2.078 60.271 58.100 0.154 0.000 1.182 40 Y CB -0.495 38.036 38.460 0.118 0.000 0.983 40 Y HN 0.426 nan 8.280 nan 0.000 0.524 41 Y N -0.613 119.704 120.300 0.028 0.000 2.242 41 Y HA -0.206 4.344 4.550 -0.000 0.000 0.291 41 Y C 2.288 177.978 175.900 -0.351 0.000 1.137 41 Y CA 2.103 60.106 58.100 -0.161 0.000 1.181 41 Y CB -0.559 37.801 38.460 -0.166 0.000 0.989 41 Y HN 0.187 nan 8.280 nan 0.000 0.527 42 H N -1.564 117.310 119.070 -0.327 0.000 2.448 42 H HA 0.067 4.623 4.556 -0.000 0.000 0.292 42 H C 0.599 175.213 175.328 -1.190 0.000 1.035 42 H CA 1.617 57.157 56.048 -0.847 0.000 1.349 42 H CB 0.036 29.284 29.762 -0.857 0.000 1.425 42 H HN 0.467 nan 8.280 nan 0.000 0.539 43 F N -0.773 119.158 119.950 -0.032 0.000 2.856 43 F HA 0.194 4.721 4.527 -0.000 0.000 0.338 43 F C 1.028 176.744 175.800 -0.140 0.000 1.100 43 F CA -0.311 57.652 58.000 -0.061 0.000 1.150 43 F CB 0.767 39.784 39.000 0.029 0.000 1.101 43 F HN -0.205 nan 8.300 nan 0.000 0.548 44 K N 0.055 120.328 120.400 -0.212 0.000 10.031 44 K HA -0.247 4.073 4.320 -0.000 0.000 0.514 44 K C 0.646 177.254 176.600 0.013 0.000 0.374 44 K CA 2.394 58.442 56.287 -0.399 0.000 1.951 44 K CB -1.872 30.446 32.500 -0.304 0.000 0.736 44 K HN 0.496 nan 8.250 nan 0.000 1.121 45 T N -3.040 111.577 114.554 0.105 0.000 2.887 45 T HA 0.572 4.922 4.350 -0.000 0.000 0.292 45 T C 0.778 175.598 174.700 0.200 0.000 1.087 45 T CA -0.294 61.906 62.100 0.167 0.000 1.009 45 T CB 2.475 71.427 68.868 0.139 0.000 1.203 45 T HN 0.277 nan 8.240 nan 0.000 0.518 46 K N 0.296 120.831 120.400 0.225 0.000 2.057 46 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 46 K C 1.705 178.519 176.600 0.356 0.000 1.049 46 K CA 1.912 58.373 56.287 0.290 0.000 0.931 46 K CB -0.251 32.417 32.500 0.280 0.000 0.714 46 K HN 0.679 nan 8.250 nan 0.000 0.440 47 E N 0.672 121.056 120.200 0.306 0.000 2.049 47 E HA -0.220 4.130 4.350 -0.000 0.000 0.198 47 E C 1.747 178.423 176.600 0.127 0.000 1.007 47 E CA 1.978 58.503 56.400 0.207 0.000 0.809 47 E CB -0.354 29.284 29.700 -0.102 0.000 0.749 47 E HN 0.432 nan 8.360 nan 0.000 0.450 48 N N -0.267 118.500 118.700 0.112 0.000 2.106 48 N HA -0.112 4.628 4.740 -0.000 0.000 0.188 48 N C 1.747 177.314 175.510 0.095 0.000 1.029 48 N CA 0.551 53.661 53.050 0.101 0.000 0.848 48 N CB -0.049 38.512 38.487 0.123 0.000 1.007 48 N HN 0.070 nan 8.380 nan 0.000 0.423 49 L N 0.465 121.742 121.223 0.090 0.000 2.013 49 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 49 L C 1.898 178.679 176.870 -0.148 0.000 1.073 49 L CA 1.808 56.530 54.840 -0.197 0.000 0.753 49 L CB -0.946 40.991 42.059 -0.203 0.000 0.890 49 L HN 0.250 nan 8.230 nan 0.000 0.432 50 F N 0.434 120.262 119.950 -0.202 0.000 2.126 50 F HA -0.273 4.254 4.527 -0.000 0.000 0.299 50 F C 2.464 177.973 175.800 -0.485 0.000 1.096 50 F CA 1.572 59.293 58.000 -0.465 0.000 1.255 50 F CB -0.109 38.399 39.000 -0.820 0.000 0.997 50 F HN 0.032 nan 8.300 nan 0.000 0.479 51 L N -0.151 120.860 121.223 -0.353 0.000 2.079 51 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 51 L C 2.293 179.025 176.870 -0.229 0.000 1.081 51 L CA 1.559 56.227 54.840 -0.287 0.000 0.752 51 L CB -0.500 41.516 42.059 -0.073 0.000 0.896 51 L HN 0.155 nan 8.230 nan 0.000 0.433 52 E N 0.217 120.325 120.200 -0.154 0.000 2.072 52 E HA -0.152 4.198 4.350 -0.000 0.000 0.190 52 E C 2.106 178.615 176.600 -0.152 0.000 0.982 52 E CA 0.892 57.250 56.400 -0.069 0.000 0.803 52 E CB -0.038 29.713 29.700 0.086 0.000 0.755 52 E HN 0.371 nan 8.360 nan 0.000 0.453 53 I N 0.016 120.418 120.570 -0.281 0.000 2.208 53 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 53 I C 1.874 177.796 176.117 -0.325 0.000 1.097 53 I CA 0.550 61.671 61.300 -0.298 0.000 1.363 53 I CB -0.171 37.590 38.000 -0.399 0.000 1.051 53 I HN 0.177 nan 8.210 nan 0.000 0.413 54 L N 0.667 121.596 121.223 -0.490 0.000 2.131 54 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 54 L C 2.105 178.868 176.870 -0.178 0.000 1.092 54 L CA 1.768 56.380 54.840 -0.380 0.000 0.759 54 L CB -1.133 40.655 42.059 -0.451 0.000 0.903 54 L HN 0.244 nan 8.230 nan 0.000 0.435 55 N N -0.930 117.687 118.700 -0.138 0.000 2.142 55 N HA -0.137 4.602 4.740 -0.000 0.000 0.186 55 N C 1.742 177.241 175.510 -0.019 0.000 1.023 55 N CA 0.923 53.943 53.050 -0.051 0.000 0.852 55 N CB 0.041 38.512 38.487 -0.027 0.000 0.998 55 N HN 0.126 nan 8.380 nan 0.000 0.424 56 I N 0.849 121.399 120.570 -0.034 0.000 2.252 56 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 56 I C 1.961 178.091 176.117 0.022 0.000 1.102 56 I CA 1.118 62.418 61.300 0.000 0.000 1.385 56 I CB -1.167 36.829 38.000 -0.007 0.000 1.064 56 I HN 0.307 nan 8.210 nan 0.000 0.414 57 Q N 0.459 120.261 119.800 0.003 0.000 2.124 57 Q HA -0.247 4.092 4.340 -0.000 0.000 0.202 57 Q C 2.054 178.099 176.000 0.075 0.000 0.977 57 Q CA 1.487 57.323 55.803 0.056 0.000 0.850 57 Q CB -0.469 28.312 28.738 0.071 0.000 0.901 57 Q HN 0.512 nan 8.270 nan 0.000 0.429 58 E N 0.736 120.960 120.200 0.041 0.000 2.097 58 E HA -0.131 4.219 4.350 -0.000 0.000 0.196 58 E C 1.853 178.562 176.600 0.180 0.000 1.000 58 E CA 1.869 58.326 56.400 0.095 0.000 0.804 58 E CB -0.203 29.530 29.700 0.055 0.000 0.740 58 E HN 0.180 nan 8.360 nan 0.000 0.454 59 S N -0.027 115.747 115.700 0.122 0.000 2.406 59 S HA -0.043 4.426 4.470 -0.000 0.000 0.228 59 S C 1.709 176.384 174.600 0.125 0.000 1.020 59 S CA 0.989 59.260 58.200 0.118 0.000 0.965 59 S CB -0.141 63.105 63.200 0.077 0.000 0.798 59 S HN 0.265 nan 8.310 nan 0.000 0.488 60 K N 0.652 121.130 120.400 0.131 0.000 2.025 60 K HA -0.104 4.216 4.320 -0.000 0.000 0.207 60 K C 1.944 178.646 176.600 0.170 0.000 1.049 60 K CA 1.164 57.528 56.287 0.128 0.000 0.933 60 K CB -0.231 32.347 32.500 0.129 0.000 0.714 60 K HN 0.506 nan 8.250 nan 0.000 0.438 61 W N 2.389 123.702 121.300 0.022 0.000 2.332 61 W HA -0.296 4.364 4.660 -0.000 0.000 0.321 61 W C 1.774 178.365 176.519 0.120 0.000 1.219 61 W CA 1.628 58.988 57.345 0.025 0.000 1.277 61 W CB -0.351 29.084 29.460 -0.041 0.000 1.161 61 W HN 0.206 nan 8.180 nan 0.000 0.476 62 Q N 0.034 119.941 119.800 0.178 0.000 2.133 62 Q HA -0.302 4.038 4.340 -0.000 0.000 0.208 62 Q C 2.407 178.429 176.000 0.037 0.000 0.991 62 Q CA 2.431 58.296 55.803 0.102 0.000 0.867 62 Q CB -0.540 28.303 28.738 0.174 0.000 0.911 62 Q HN 0.328 nan 8.270 nan 0.000 0.417 63 E N 0.249 120.470 120.200 0.035 0.000 2.106 63 E HA -0.250 4.099 4.350 -0.000 0.000 0.192 63 E C 1.908 178.487 176.600 -0.035 0.000 0.984 63 E CA 1.121 57.524 56.400 0.004 0.000 0.806 63 E CB -0.014 29.700 29.700 0.023 0.000 0.750 63 E HN 0.416 nan 8.360 nan 0.000 0.458 64 Q N 0.130 119.898 119.800 -0.052 0.000 2.050 64 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 64 Q C 2.113 178.050 176.000 -0.105 0.000 0.980 64 Q CA 1.554 57.309 55.803 -0.080 0.000 0.840 64 Q CB -0.548 28.137 28.738 -0.088 0.000 0.898 64 Q HN 0.534 nan 8.270 nan 0.000 0.424 65 W N 1.669 122.696 121.300 -0.455 0.000 2.318 65 W HA -0.272 4.388 4.660 -0.000 0.000 0.313 65 W C 2.029 178.425 176.519 -0.205 0.000 1.221 65 W CA 1.595 58.700 57.345 -0.401 0.000 1.266 65 W CB -0.103 29.093 29.460 -0.440 0.000 1.150 65 W HN 0.158 nan 8.180 nan 0.000 0.496 66 K N 0.862 121.112 120.400 -0.251 0.000 2.160 66 K HA -0.263 4.057 4.320 -0.000 0.000 0.206 66 K C 2.186 178.597 176.600 -0.315 0.000 1.047 66 K CA 1.774 57.857 56.287 -0.339 0.000 0.930 66 K CB -0.286 32.118 32.500 -0.160 0.000 0.720 66 K HN 0.104 nan 8.250 nan 0.000 0.450 67 K N 0.001 120.271 120.400 -0.217 0.000 2.128 67 K HA -0.097 4.222 4.320 -0.000 0.000 0.202 67 K C 1.902 178.394 176.600 -0.181 0.000 1.050 67 K CA 0.910 57.098 56.287 -0.165 0.000 0.966 67 K CB 0.177 32.621 32.500 -0.093 0.000 0.759 67 K HN 0.017 nan 8.250 nan 0.000 0.454 68 E N 1.452 121.549 120.200 -0.172 0.000 2.150 68 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 68 E C 1.656 178.127 176.600 -0.215 0.000 0.985 68 E CA 1.299 57.634 56.400 -0.108 0.000 0.814 68 E CB 0.032 29.755 29.700 0.039 0.000 0.752 68 E HN 0.333 nan 8.360 nan 0.000 0.466 69 Q N -0.011 119.435 119.800 -0.589 0.000 2.541 69 Q HA -0.104 4.236 4.340 -0.000 0.000 0.215 69 Q C 1.416 177.213 176.000 -0.339 0.000 0.977 69 Q CA 0.455 55.834 55.803 -0.707 0.000 0.934 69 Q CB -0.042 27.852 28.738 -1.407 0.000 0.988 69 Q HN 0.271 nan 8.270 nan 0.000 0.521 70 I N 1.724 122.149 120.570 -0.242 0.000 2.614 70 I HA -0.167 4.003 4.170 -0.000 0.000 0.258 70 I C 1.597 177.661 176.117 -0.088 0.000 1.189 70 I CA 1.226 62.437 61.300 -0.149 0.000 1.462 70 I CB -0.324 37.604 38.000 -0.120 0.000 1.092 70 I HN 0.296 nan 8.210 nan 0.000 0.442 71 K N 0.740 121.100 120.400 -0.067 0.000 2.486 71 K HA 0.128 4.448 4.320 -0.000 0.000 0.194 71 K C 0.698 177.304 176.600 0.009 0.000 1.033 71 K CA 0.237 56.514 56.287 -0.017 0.000 1.004 71 K CB 0.178 32.684 32.500 0.010 0.000 0.798 71 K HN 0.165 nan 8.250 nan 0.000 0.495 72 A N 1.779 124.599 122.820 -0.000 0.000 2.328 72 A HA 0.194 4.513 4.320 -0.000 0.000 0.318 72 A C 0.646 178.239 177.584 0.015 0.000 1.347 72 A CA -0.691 51.376 52.037 0.050 0.000 0.842 72 A CB 0.873 19.954 19.000 0.134 0.000 1.148 72 A HN 0.052 nan 8.150 nan 0.000 0.499 73 K N 1.719 122.130 120.400 0.017 0.000 1.967 73 K HA -0.071 4.249 4.320 -0.000 0.000 0.212 73 K C 1.305 177.907 176.600 0.004 0.000 1.044 73 K CA 1.924 58.209 56.287 -0.003 0.000 0.942 73 K CB -0.212 32.285 32.500 -0.004 0.000 0.726 73 K HN 0.763 nan 8.250 nan 0.000 0.440 74 T N -0.952 113.617 114.554 0.026 0.000 2.788 74 T HA 0.097 4.447 4.350 -0.000 0.000 0.287 74 T C 0.980 175.717 174.700 0.062 0.000 1.007 74 T CA -0.634 61.474 62.100 0.013 0.000 1.005 74 T CB 0.942 69.817 68.868 0.012 0.000 1.012 74 T HN 0.158 nan 8.240 nan 0.000 0.530 75 N N 0.297 119.001 118.700 0.005 0.000 2.309 75 N HA -0.089 4.651 4.740 -0.000 0.000 0.182 75 N C 1.995 177.713 175.510 0.346 0.000 1.018 75 N CA 0.755 53.866 53.050 0.103 0.000 0.876 75 N CB -0.354 38.096 38.487 -0.062 0.000 0.972 75 N HN 0.698 nan 8.380 nan 0.000 0.434 76 R N 1.661 122.341 120.500 0.301 0.000 2.115 76 R HA -0.060 4.280 4.340 -0.000 0.000 0.230 76 R C 1.432 178.080 176.300 0.581 0.000 1.111 76 R CA 1.195 57.633 56.100 0.564 0.000 0.976 76 R CB 0.078 30.654 30.300 0.460 0.000 0.870 76 R HN 0.241 nan 8.270 nan 0.000 0.445 77 E N 0.316 120.763 120.200 0.412 0.000 2.072 77 E HA -0.121 4.229 4.350 -0.000 0.000 0.190 77 E C 1.944 178.796 176.600 0.421 0.000 0.982 77 E CA 0.927 57.560 56.400 0.389 0.000 0.803 77 E CB 0.134 29.960 29.700 0.210 0.000 0.755 77 E HN 0.236 nan 8.360 nan 0.000 0.453 78 K N 0.586 121.214 120.400 0.380 0.000 2.044 78 K HA -0.190 4.130 4.320 -0.000 0.000 0.210 78 K C 2.068 178.958 176.600 0.484 0.000 1.049 78 K CA 1.048 57.608 56.287 0.455 0.000 0.927 78 K CB -0.570 32.162 32.500 0.387 0.000 0.713 78 K HN 0.129 nan 8.250 nan 0.000 0.443 79 F N 1.091 121.198 119.950 0.261 0.000 2.126 79 F HA -0.257 4.270 4.527 -0.000 0.000 0.299 79 F C 2.181 178.100 175.800 0.197 0.000 1.096 79 F CA 1.376 59.469 58.000 0.154 0.000 1.255 79 F CB -0.521 38.529 39.000 0.085 0.000 0.997 79 F HN -0.014 nan 8.300 nan 0.000 0.479 80 Y N -0.653 119.819 120.300 0.286 0.000 2.181 80 Y HA -0.210 4.340 4.550 -0.000 0.000 0.288 80 Y C 2.262 178.225 175.900 0.105 0.000 1.146 80 Y CA 1.736 59.929 58.100 0.155 0.000 1.164 80 Y CB -0.786 37.793 38.460 0.199 0.000 0.982 80 Y HN 0.164 nan 8.280 nan 0.000 0.515 81 L N -1.410 120.025 121.223 0.352 0.000 2.072 81 L HA -0.180 4.160 4.340 -0.000 0.000 0.205 81 L C 2.096 179.070 176.870 0.174 0.000 1.079 81 L CA 1.642 56.654 54.840 0.287 0.000 0.752 81 L CB -1.150 41.139 42.059 0.383 0.000 0.906 81 L HN 0.270 nan 8.230 nan 0.000 0.436 82 Y N 0.606 120.841 120.300 -0.110 0.000 2.181 82 Y HA -0.254 4.296 4.550 -0.000 0.000 0.288 82 Y C 2.302 178.059 175.900 -0.239 0.000 1.146 82 Y CA 2.270 60.061 58.100 -0.515 0.000 1.164 82 Y CB -0.384 37.533 38.460 -0.905 0.000 0.982 82 Y HN 0.422 nan 8.280 nan 0.000 0.515 83 N N -0.377 118.262 118.700 -0.102 0.000 2.106 83 N HA -0.174 4.566 4.740 -0.000 0.000 0.188 83 N C 1.631 177.090 175.510 -0.085 0.000 1.029 83 N CA 1.196 54.172 53.050 -0.122 0.000 0.848 83 N CB -0.178 38.209 38.487 -0.167 0.000 1.007 83 N HN 0.431 nan 8.380 nan 0.000 0.423 84 E N 1.078 121.273 120.200 -0.009 0.000 2.033 84 E HA -0.196 4.154 4.350 -0.000 0.000 0.199 84 E C 1.977 178.573 176.600 -0.007 0.000 1.011 84 E CA 0.887 57.302 56.400 0.024 0.000 0.815 84 E CB -0.081 29.670 29.700 0.085 0.000 0.755 84 E HN 0.190 nan 8.360 nan 0.000 0.451 85 L N 1.008 122.228 121.223 -0.004 0.000 1.997 85 L HA -0.264 4.076 4.340 -0.000 0.000 0.216 85 L C 2.378 179.260 176.870 0.019 0.000 1.074 85 L CA 1.892 56.753 54.840 0.035 0.000 0.763 85 L CB -1.310 40.761 42.059 0.020 0.000 0.890 85 L HN 0.162 nan 8.230 nan 0.000 0.434 86 S N -0.082 115.558 115.700 -0.100 0.000 2.365 86 S HA -0.249 4.221 4.470 -0.000 0.000 0.225 86 S C 1.947 176.396 174.600 -0.252 0.000 1.039 86 S CA 1.611 59.639 58.200 -0.286 0.000 1.033 86 S CB -0.517 62.497 63.200 -0.310 0.000 0.887 86 S HN 0.434 nan 8.310 nan 0.000 0.447 87 L N 1.383 122.511 121.223 -0.159 0.000 1.994 87 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 87 L C 2.821 179.633 176.870 -0.096 0.000 1.071 87 L CA 2.049 56.820 54.840 -0.114 0.000 0.745 87 L CB -1.030 40.991 42.059 -0.063 0.000 0.892 87 L HN 0.557 nan 8.230 nan 0.000 0.431 88 T N -3.474 111.030 114.554 -0.085 0.000 2.668 88 T HA -0.220 4.129 4.350 -0.000 0.000 0.262 88 T C 1.926 176.416 174.700 -0.351 0.000 1.045 88 T CA 1.877 63.919 62.100 -0.097 0.000 1.152 88 T CB -1.438 67.434 68.868 0.007 0.000 0.864 88 T HN 0.594 nan 8.240 nan 0.000 0.419 89 T N 0.615 114.968 114.554 -0.334 0.000 2.699 89 T HA -0.173 4.176 4.350 -0.000 0.000 0.268 89 T C 1.881 176.189 174.700 -0.653 0.000 1.036 89 T CA 1.754 63.499 62.100 -0.592 0.000 1.147 89 T CB -0.826 67.955 68.868 -0.145 0.000 0.862 89 T HN 0.569 nan 8.240 nan 0.000 0.446 90 E N -0.181 119.766 120.200 -0.422 0.000 2.204 90 E HA -0.045 4.304 4.350 -0.000 0.000 0.194 90 E C 1.729 178.195 176.600 -0.223 0.000 0.989 90 E CA 0.697 56.909 56.400 -0.314 0.000 0.824 90 E CB -0.373 29.136 29.700 -0.319 0.000 0.756 90 E HN 0.685 nan 8.360 nan 0.000 0.477 91 Y N -0.037 120.071 120.300 -0.320 0.000 2.256 91 Y HA -0.281 4.269 4.550 -0.000 0.000 0.288 91 Y C 1.294 177.184 175.900 -0.016 0.000 1.155 91 Y CA 1.673 59.694 58.100 -0.131 0.000 1.203 91 Y CB 0.122 38.544 38.460 -0.064 0.000 0.980 91 Y HN 0.220 nan 8.280 nan 0.000 0.530 92 Y N -4.288 116.111 120.300 0.165 0.000 2.675 92 Y HA 0.274 4.824 4.550 -0.000 0.000 0.248 92 Y C -0.472 175.504 175.900 0.127 0.000 1.161 92 Y CA -2.025 56.146 58.100 0.119 0.000 1.203 92 Y CB -1.640 36.925 38.460 0.176 0.000 1.262 92 Y HN 0.021 nan 8.280 nan 0.000 0.544 93 Y N 4.677 124.965 120.300 -0.020 0.000 2.632 93 Y HA 0.132 4.682 4.550 -0.000 0.000 0.329 93 Y C -1.358 174.556 175.900 0.024 0.000 1.174 93 Y CA -1.711 56.394 58.100 0.007 0.000 1.469 93 Y CB 1.144 39.524 38.460 -0.133 0.000 1.242 93 Y HN 0.051 nan 8.280 nan 0.000 0.540 94 P HA -0.181 nan 4.420 nan 0.000 0.216 94 P C 1.241 178.328 177.300 -0.355 0.000 1.153 94 P CA 1.375 64.323 63.100 -0.254 0.000 0.848 94 P CB 0.226 31.818 31.700 -0.179 0.000 0.787 95 L N -1.218 119.570 121.223 -0.724 0.000 2.478 95 L HA -0.105 4.235 4.340 -0.000 0.000 0.223 95 L C 2.497 179.250 176.870 -0.196 0.000 1.140 95 L CA 0.591 55.191 54.840 -0.400 0.000 0.842 95 L CB -0.612 41.194 42.059 -0.421 0.000 0.953 95 L HN -0.070 nan 8.230 nan 0.000 0.452 96 Q N 0.797 120.477 119.800 -0.200 0.000 2.118 96 Q HA -0.280 4.060 4.340 -0.000 0.000 0.211 96 Q C 1.886 177.847 176.000 -0.064 0.000 0.998 96 Q CA 2.169 57.943 55.803 -0.049 0.000 0.872 96 Q CB -0.160 28.539 28.738 -0.065 0.000 0.925 96 Q HN 0.513 nan 8.270 nan 0.000 0.414 97 N N -0.683 117.976 118.700 -0.067 0.000 2.120 97 N HA -0.143 4.597 4.740 -0.000 0.000 0.188 97 N C 1.585 177.095 175.510 0.001 0.000 1.024 97 N CA 1.346 54.371 53.050 -0.042 0.000 0.852 97 N CB -0.413 38.054 38.487 -0.033 0.000 1.003 97 N HN 0.379 nan 8.380 nan 0.000 0.424 98 A N 1.480 124.322 122.820 0.037 0.000 1.902 98 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 98 A C 2.169 179.758 177.584 0.009 0.000 1.181 98 A CA 1.005 53.069 52.037 0.044 0.000 0.623 98 A CB -0.441 18.639 19.000 0.134 0.000 0.818 98 A HN 0.058 nan 8.150 nan 0.000 0.443 99 I N 0.657 121.304 120.570 0.127 0.000 2.127 99 I HA -0.240 3.930 4.170 -0.000 0.000 0.241 99 I C 2.290 178.478 176.117 0.119 0.000 1.075 99 I CA 0.790 62.200 61.300 0.183 0.000 1.334 99 I CB -0.746 37.316 38.000 0.103 0.000 1.040 99 I HN 0.243 nan 8.210 nan 0.000 0.405 100 I N 0.435 121.014 120.570 0.014 0.000 2.091 100 I HA -0.313 3.857 4.170 -0.000 0.000 0.239 100 I C 2.496 178.627 176.117 0.023 0.000 1.061 100 I CA 1.640 62.930 61.300 -0.017 0.000 1.317 100 I CB -1.568 36.388 38.000 -0.074 0.000 1.031 100 I HN 0.391 nan 8.210 nan 0.000 0.401 101 E N 0.283 120.490 120.200 0.012 0.000 2.033 101 E HA -0.287 4.063 4.350 -0.000 0.000 0.199 101 E C 2.202 178.794 176.600 -0.014 0.000 1.011 101 E CA 1.902 58.312 56.400 0.018 0.000 0.815 101 E CB -0.402 29.345 29.700 0.078 0.000 0.755 101 E HN 0.427 nan 8.360 nan 0.000 0.451 102 F N 0.513 120.298 119.950 -0.275 0.000 2.043 102 F HA -0.352 4.175 4.527 -0.000 0.000 0.297 102 F C 2.357 178.089 175.800 -0.113 0.000 1.121 102 F CA 2.009 59.726 58.000 -0.471 0.000 1.199 102 F CB -0.543 37.939 39.000 -0.865 0.000 0.968 102 F HN 0.077 nan 8.300 nan 0.000 0.478 103 Y N 1.556 121.784 120.300 -0.120 0.000 2.014 103 Y HA -0.332 4.218 4.550 -0.000 0.000 0.272 103 Y C 2.704 178.448 175.900 -0.259 0.000 1.164 103 Y CA 2.620 60.620 58.100 -0.168 0.000 1.114 103 Y CB -1.219 37.194 38.460 -0.079 0.000 0.961 103 Y HN 0.218 nan 8.280 nan 0.000 0.489 104 T N -1.610 112.840 114.554 -0.172 0.000 3.541 104 T HA -0.034 4.315 4.350 -0.000 0.000 0.255 104 T C 1.139 175.668 174.700 -0.283 0.000 1.158 104 T CA 1.051 62.934 62.100 -0.362 0.000 1.000 104 T CB -0.277 68.464 68.868 -0.211 0.000 1.008 104 T HN 0.645 nan 8.240 nan 0.000 0.568 105 E N -0.662 119.337 120.200 -0.335 0.000 2.444 105 E HA 0.113 4.463 4.350 -0.000 0.000 0.209 105 E C -0.112 176.137 176.600 -0.585 0.000 0.806 105 E CA 0.062 56.197 56.400 -0.443 0.000 1.240 105 E CB 0.652 30.014 29.700 -0.563 0.000 1.238 105 E HN 0.659 nan 8.360 nan 0.000 0.591 106 Y N -0.236 119.843 120.300 -0.368 0.000 2.660 106 Y HA 0.114 4.664 4.550 -0.000 0.000 0.254 106 Y C 1.084 176.818 175.900 -0.276 0.000 1.176 106 Y CA -0.429 57.461 58.100 -0.350 0.000 1.195 106 Y CB -0.065 38.049 38.460 -0.576 0.000 1.190 106 Y HN 0.167 nan 8.280 nan 0.000 0.535 107 Y N 0.123 120.187 120.300 -0.393 0.000 2.546 107 Y HA 0.096 4.646 4.550 -0.000 0.000 0.287 107 Y C 1.728 177.484 175.900 -0.239 0.000 1.158 107 Y CA 0.381 58.224 58.100 -0.429 0.000 1.307 107 Y CB -0.025 37.991 38.460 -0.740 0.000 1.036 107 Y HN 0.070 nan 8.280 nan 0.000 0.532 108 K N 0.221 120.350 120.400 -0.452 0.000 2.242 108 K HA 0.132 4.452 4.320 -0.000 0.000 0.200 108 K C 0.190 176.658 176.600 -0.220 0.000 1.050 108 K CA 0.457 56.457 56.287 -0.478 0.000 0.981 108 K CB -0.365 31.911 32.500 -0.374 0.000 0.795 108 K HN 0.004 nan 8.250 nan 0.000 0.477 109 T N 3.299 117.786 114.554 -0.110 0.000 2.738 109 T HA 0.109 4.459 4.350 -0.000 0.000 0.293 109 T C 0.489 175.167 174.700 -0.038 0.000 0.913 109 T CA -0.410 61.672 62.100 -0.030 0.000 1.103 109 T CB 0.711 69.629 68.868 0.083 0.000 0.880 109 T HN 0.205 nan 8.240 nan 0.000 0.526 110 N N 1.924 120.599 118.700 -0.042 0.000 2.443 110 N HA -0.102 4.638 4.740 -0.000 0.000 0.184 110 N C 2.062 177.564 175.510 -0.013 0.000 1.037 110 N CA 0.523 53.553 53.050 -0.032 0.000 0.896 110 N CB 0.028 38.496 38.487 -0.030 0.000 0.959 110 N HN 0.509 nan 8.380 nan 0.000 0.442 111 S N 1.114 116.811 115.700 -0.005 0.000 2.329 111 S HA 0.026 4.495 4.470 -0.000 0.000 0.215 111 S C 1.507 176.104 174.600 -0.006 0.000 1.031 111 S CA 0.418 58.618 58.200 -0.000 0.000 0.985 111 S CB 0.046 63.249 63.200 0.007 0.000 0.917 111 S HN 0.072 nan 8.310 nan 0.000 0.441 112 I N 2.309 122.863 120.570 -0.025 0.000 3.550 112 I HA 0.112 4.282 4.170 -0.000 0.000 0.295 112 I C 1.617 177.727 176.117 -0.010 0.000 1.291 112 I CA 0.679 61.947 61.300 -0.053 0.000 1.298 112 I CB -2.037 35.819 38.000 -0.239 0.000 1.026 112 I HN 0.491 nan 8.210 nan 0.000 0.491 113 N N 0.266 118.964 118.700 -0.003 0.000 2.250 113 N HA -0.075 4.665 4.740 -0.000 0.000 0.190 113 N C 1.811 177.341 175.510 0.032 0.000 1.116 113 N CA -0.086 52.969 53.050 0.009 0.000 0.881 113 N CB 0.684 39.157 38.487 -0.023 0.000 1.006 113 N HN 0.153 nan 8.380 nan 0.000 0.491 114 E N 1.883 122.099 120.200 0.026 0.000 2.016 114 E HA -0.152 4.198 4.350 -0.000 0.000 0.190 114 E C 1.276 177.903 176.600 0.044 0.000 0.985 114 E CA 1.134 57.552 56.400 0.030 0.000 0.802 114 E CB 0.191 29.903 29.700 0.020 0.000 0.762 114 E HN 0.179 nan 8.360 nan 0.000 0.448 115 K N 0.362 120.790 120.400 0.048 0.000 2.097 115 K HA -0.075 4.245 4.320 -0.000 0.000 0.206 115 K C 2.229 178.876 176.600 0.077 0.000 1.049 115 K CA 0.902 57.223 56.287 0.055 0.000 0.933 115 K CB -0.482 32.051 32.500 0.054 0.000 0.717 115 K HN 0.296 nan 8.250 nan 0.000 0.442 116 M N 0.766 120.428 119.600 0.104 0.000 2.279 116 M HA -0.162 4.318 4.480 -0.000 0.000 0.264 116 M C 1.777 178.149 176.300 0.120 0.000 1.062 116 M CA 1.197 56.581 55.300 0.140 0.000 1.099 116 M CB -0.399 32.307 32.600 0.176 0.000 1.394 116 M HN 0.167 nan 8.290 nan 0.000 0.426 117 N N 0.597 119.354 118.700 0.096 0.000 2.109 117 N HA -0.128 4.612 4.740 -0.000 0.000 0.188 117 N C 1.417 176.978 175.510 0.085 0.000 1.034 117 N CA 1.312 54.416 53.050 0.091 0.000 0.846 117 N CB 0.128 38.657 38.487 0.071 0.000 1.010 117 N HN -0.063 nan 8.380 nan 0.000 0.425 118 K N 0.278 120.720 120.400 0.069 0.000 2.160 118 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 118 K C 1.715 178.359 176.600 0.073 0.000 1.047 118 K CA 0.663 56.987 56.287 0.063 0.000 0.930 118 K CB -0.646 31.883 32.500 0.048 0.000 0.720 118 K HN 0.194 nan 8.250 nan 0.000 0.450 119 L N 1.226 122.494 121.223 0.076 0.000 2.044 119 L HA -0.114 4.226 4.340 -0.000 0.000 0.205 119 L C 1.725 178.658 176.870 0.105 0.000 1.075 119 L CA 1.751 56.636 54.840 0.075 0.000 0.747 119 L CB -0.339 41.754 42.059 0.055 0.000 0.903 119 L HN 0.208 nan 8.230 nan 0.000 0.435 120 E N -0.520 119.749 120.200 0.116 0.000 2.110 120 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 120 E C 1.895 178.614 176.600 0.199 0.000 0.988 120 E CA 1.470 57.965 56.400 0.158 0.000 0.804 120 E CB -0.319 29.468 29.700 0.146 0.000 0.745 120 E HN 0.654 nan 8.360 nan 0.000 0.458 121 N N 0.683 119.470 118.700 0.144 0.000 2.205 121 N HA -0.156 4.584 4.740 -0.000 0.000 0.186 121 N C 1.638 177.227 175.510 0.132 0.000 1.015 121 N CA 0.776 53.902 53.050 0.127 0.000 0.862 121 N CB 0.059 38.598 38.487 0.086 0.000 0.986 121 N HN 0.092 nan 8.380 nan 0.000 0.429 122 K N 0.123 120.609 120.400 0.143 0.000 2.097 122 K HA -0.170 4.149 4.320 -0.000 0.000 0.205 122 K C 1.775 178.492 176.600 0.196 0.000 1.050 122 K CA 0.892 57.267 56.287 0.145 0.000 0.938 122 K CB -0.272 32.312 32.500 0.140 0.000 0.718 122 K HN 0.259 nan 8.250 nan 0.000 0.442 123 Y N 2.082 122.449 120.300 0.112 0.000 2.224 123 Y HA -0.210 4.340 4.550 -0.000 0.000 0.289 123 Y C 1.814 177.834 175.900 0.200 0.000 1.146 123 Y CA 1.141 59.326 58.100 0.142 0.000 1.182 123 Y CB -0.067 38.429 38.460 0.061 0.000 0.983 123 Y HN -0.093 nan 8.280 nan 0.000 0.524 124 I N 0.297 120.911 120.570 0.073 0.000 2.315 124 I HA -0.226 3.943 4.170 -0.000 0.000 0.248 124 I C 1.961 178.151 176.117 0.122 0.000 1.117 124 I CA 1.137 62.508 61.300 0.118 0.000 1.404 124 I CB -1.517 36.589 38.000 0.177 0.000 1.071 124 I HN 0.182 nan 8.210 nan 0.000 0.419 125 D N 1.492 121.942 120.400 0.083 0.000 2.133 125 D HA -0.205 4.435 4.640 -0.000 0.000 0.192 125 D C 2.308 178.629 176.300 0.035 0.000 1.001 125 D CA 1.840 55.888 54.000 0.080 0.000 0.844 125 D CB -0.139 40.693 40.800 0.053 0.000 0.944 125 D HN 0.319 nan 8.370 nan 0.000 0.447 126 A N 0.111 122.849 122.820 -0.138 0.000 1.884 126 A HA -0.277 4.043 4.320 -0.000 0.000 0.219 126 A C 2.172 179.505 177.584 -0.418 0.000 1.197 126 A CA 1.748 53.548 52.037 -0.394 0.000 0.637 126 A CB -1.292 17.127 19.000 -0.969 0.000 0.827 126 A HN 0.306 nan 8.150 nan 0.000 0.450 127 Y N -1.122 118.986 120.300 -0.322 0.000 2.181 127 Y HA -0.214 4.336 4.550 -0.000 0.000 0.288 127 Y C 2.552 178.434 175.900 -0.030 0.000 1.146 127 Y CA 1.512 59.465 58.100 -0.245 0.000 1.164 127 Y CB -0.732 37.692 38.460 -0.059 0.000 0.982 127 Y HN 0.556 nan 8.280 nan 0.000 0.515 128 H N -0.005 119.190 119.070 0.209 0.000 2.319 128 H HA -0.173 4.383 4.556 -0.000 0.000 0.297 128 H C 2.202 177.637 175.328 0.179 0.000 1.097 128 H CA 2.213 58.400 56.048 0.232 0.000 1.285 128 H CB -0.266 29.587 29.762 0.153 0.000 1.368 128 H HN 0.203 nan 8.280 nan 0.000 0.495 129 V N 1.678 121.737 119.914 0.242 0.000 2.287 129 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 129 V C 2.920 179.086 176.094 0.119 0.000 1.053 129 V CA 1.636 64.037 62.300 0.168 0.000 1.027 129 V CB -0.569 31.322 31.823 0.112 0.000 0.646 129 V HN 0.333 nan 8.190 nan 0.000 0.447 130 I N -0.352 120.247 120.570 0.048 0.000 2.099 130 I HA -0.226 3.944 4.170 -0.000 0.000 0.239 130 I C 2.439 178.707 176.117 0.251 0.000 1.066 130 I CA 2.045 63.381 61.300 0.061 0.000 1.324 130 I CB -1.429 36.502 38.000 -0.114 0.000 1.037 130 I HN 0.236 nan 8.210 nan 0.000 0.401 131 F N 1.220 121.360 119.950 0.317 0.000 2.126 131 F HA -0.198 4.329 4.527 -0.000 0.000 0.299 131 F C 2.595 178.611 175.800 0.360 0.000 1.096 131 F CA 1.528 59.755 58.000 0.378 0.000 1.255 131 F CB -1.001 37.999 39.000 0.000 0.000 0.997 131 F HN 0.121 nan 8.300 nan 0.000 0.479 132 K N 0.440 121.015 120.400 0.292 0.000 2.002 132 K HA -0.173 4.147 4.320 -0.000 0.000 0.209 132 K C 1.922 178.610 176.600 0.147 0.000 1.048 132 K CA 1.580 57.964 56.287 0.162 0.000 0.930 132 K CB -0.110 32.442 32.500 0.086 0.000 0.714 132 K HN 0.048 nan 8.250 nan 0.000 0.438 133 E N -0.087 120.188 120.200 0.124 0.000 2.265 133 E HA -0.130 4.220 4.350 -0.000 0.000 0.196 133 E C 1.917 178.491 176.600 -0.044 0.000 0.996 133 E CA 1.153 57.578 56.400 0.041 0.000 0.832 133 E CB -0.230 29.489 29.700 0.032 0.000 0.756 133 E HN 0.595 nan 8.360 nan 0.000 0.491 134 G N 1.007 109.798 108.800 -0.015 0.000 2.421 134 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 134 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 134 G C 1.477 176.080 174.900 -0.496 0.000 1.143 134 G CA 0.453 45.230 45.100 -0.538 0.000 0.784 134 G HN 0.288 nan 8.290 nan 0.000 0.541 135 N N -0.215 118.447 118.700 -0.063 0.000 2.142 135 N HA -0.041 4.699 4.740 -0.000 0.000 0.186 135 N C 1.596 177.072 175.510 -0.055 0.000 1.023 135 N CA 0.398 53.448 53.050 -0.000 0.000 0.852 135 N CB -0.098 38.453 38.487 0.106 0.000 0.998 135 N HN 0.116 nan 8.380 nan 0.000 0.424 136 L N 0.622 121.818 121.223 -0.045 0.000 2.633 136 L HA -0.016 4.324 4.340 -0.000 0.000 0.235 136 L C 0.446 177.267 176.870 -0.082 0.000 1.163 136 L CA 1.138 55.951 54.840 -0.045 0.000 0.859 136 L CB -0.218 41.827 42.059 -0.023 0.000 0.973 136 L HN 0.147 nan 8.230 nan 0.000 0.451 137 N N -0.969 117.644 118.700 -0.144 0.000 2.241 137 N HA 0.239 4.979 4.740 -0.000 0.000 0.238 137 N C 0.955 176.351 175.510 -0.189 0.000 1.244 137 N CA 0.504 53.457 53.050 -0.162 0.000 0.880 137 N CB 0.864 39.234 38.487 -0.195 0.000 1.179 137 N HN 0.074 nan 8.380 nan 0.000 0.513 138 G N 1.045 109.741 108.800 -0.174 0.000 2.379 138 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.297 138 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.297 138 G C 0.724 175.503 174.900 -0.201 0.000 1.004 138 G CA 0.740 45.754 45.100 -0.144 0.000 0.921 138 G HN 0.494 nan 8.290 nan 0.000 0.511 139 E N -2.031 117.916 120.200 -0.421 0.000 2.318 139 E HA 0.207 4.557 4.350 -0.000 0.000 0.193 139 E C 0.858 177.325 176.600 -0.222 0.000 0.998 139 E CA 1.039 57.151 56.400 -0.480 0.000 0.859 139 E CB 0.217 29.323 29.700 -0.990 0.000 0.812 139 E HN 0.895 nan 8.360 nan 0.000 0.492 140 W N -1.679 119.621 121.300 0.000 0.000 2.986 140 W HA 0.461 5.121 4.660 -0.000 0.000 0.345 140 W C -1.243 175.257 176.519 -0.032 0.000 1.191 140 W CA -1.029 56.301 57.345 -0.025 0.000 1.170 140 W CB 0.520 29.958 29.460 -0.036 0.000 1.438 140 W HN -0.374 nan 8.180 nan 0.000 0.567 141 S N 1.294 117.161 115.700 0.279 0.000 2.774 141 S HA 0.689 5.159 4.470 -0.000 0.000 0.297 141 S C -1.295 173.354 174.600 0.082 0.000 1.143 141 S CA -0.480 57.812 58.200 0.153 0.000 1.090 141 S CB -0.200 63.039 63.200 0.064 0.000 1.019 141 S HN 0.427 nan 8.310 nan 0.000 0.482 142 I N 4.951 125.567 120.570 0.077 0.000 2.378 142 I HA 0.355 4.525 4.170 -0.000 0.000 0.291 142 I C 1.026 177.116 176.117 -0.046 0.000 0.992 142 I CA -0.871 60.393 61.300 -0.061 0.000 1.154 142 I CB 1.658 39.546 38.000 -0.187 0.000 1.315 142 I HN 0.559 nan 8.210 nan 0.000 0.448 143 N N 4.193 122.854 118.700 -0.066 0.000 2.004 143 N HA -0.132 4.608 4.740 -0.000 0.000 0.196 143 N C 0.158 175.644 175.510 -0.040 0.000 1.064 143 N CA 1.475 54.498 53.050 -0.044 0.000 0.855 143 N CB -0.189 38.269 38.487 -0.050 0.000 1.056 143 N HN 0.670 nan 8.380 nan 0.000 0.423 144 D N 0.930 121.295 120.400 -0.059 0.000 2.460 144 D HA 0.196 4.836 4.640 -0.000 0.000 0.232 144 D C 1.016 177.272 176.300 -0.073 0.000 1.079 144 D CA -0.519 53.457 54.000 -0.039 0.000 0.864 144 D CB 1.353 42.142 40.800 -0.017 0.000 1.048 144 D HN -0.176 nan 8.370 nan 0.000 0.523 145 V N 2.934 122.803 119.914 -0.076 0.000 2.282 145 V HA -0.326 3.794 4.120 -0.000 0.000 0.249 145 V C 2.131 178.199 176.094 -0.044 0.000 1.057 145 V CA 1.704 63.921 62.300 -0.138 0.000 1.032 145 V CB -0.614 31.055 31.823 -0.257 0.000 0.645 145 V HN 0.604 nan 8.190 nan 0.000 0.447 146 N N 0.411 119.164 118.700 0.087 0.000 2.132 146 N HA -0.227 4.513 4.740 -0.000 0.000 0.191 146 N C 1.848 177.416 175.510 0.097 0.000 1.015 146 N CA 1.913 55.076 53.050 0.188 0.000 0.864 146 N CB -0.359 38.237 38.487 0.181 0.000 1.006 146 N HN 0.561 nan 8.380 nan 0.000 0.430 147 A N 0.874 123.710 122.820 0.026 0.000 1.854 147 A HA -0.033 4.287 4.320 -0.000 0.000 0.214 147 A C 2.601 180.174 177.584 -0.019 0.000 1.192 147 A CA 1.173 53.212 52.037 0.004 0.000 0.611 147 A CB -0.815 18.171 19.000 -0.023 0.000 0.832 147 A HN 0.087 nan 8.150 nan 0.000 0.442 148 V N 0.283 120.130 119.914 -0.111 0.000 2.287 148 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 148 V C 2.817 178.880 176.094 -0.051 0.000 1.053 148 V CA 2.396 64.585 62.300 -0.185 0.000 1.027 148 V CB -0.981 30.484 31.823 -0.596 0.000 0.646 148 V HN 0.566 nan 8.190 nan 0.000 0.447 149 S N -0.325 115.403 115.700 0.047 0.000 2.359 149 S HA -0.276 4.194 4.470 -0.000 0.000 0.223 149 S C 1.963 176.620 174.600 0.096 0.000 1.039 149 S CA 1.824 60.177 58.200 0.255 0.000 1.042 149 S CB -0.367 63.042 63.200 0.348 0.000 0.915 149 S HN 0.602 nan 8.310 nan 0.000 0.439 150 K N 0.479 120.933 120.400 0.091 0.000 2.152 150 K HA -0.045 4.275 4.320 -0.000 0.000 0.206 150 K C 1.951 178.565 176.600 0.023 0.000 1.048 150 K CA 0.934 57.261 56.287 0.067 0.000 0.933 150 K CB -0.301 32.245 32.500 0.076 0.000 0.721 150 K HN 0.309 nan 8.250 nan 0.000 0.447 151 I N 1.178 121.766 120.570 0.030 0.000 2.202 151 I HA -0.197 3.973 4.170 -0.000 0.000 0.242 151 I C 2.569 178.656 176.117 -0.050 0.000 1.091 151 I CA 1.156 62.484 61.300 0.046 0.000 1.368 151 I CB -1.378 36.706 38.000 0.141 0.000 1.058 151 I HN 0.080 nan 8.210 nan 0.000 0.410 152 A N 1.088 123.812 122.820 -0.160 0.000 1.865 152 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 152 A C 2.600 179.860 177.584 -0.539 0.000 1.191 152 A CA 2.295 54.062 52.037 -0.449 0.000 0.623 152 A CB -0.962 17.794 19.000 -0.406 0.000 0.826 152 A HN 0.415 nan 8.150 nan 0.000 0.444 153 A N 0.082 122.536 122.820 -0.610 0.000 1.892 153 A HA -0.241 4.078 4.320 -0.000 0.000 0.218 153 A C 1.958 179.540 177.584 -0.004 0.000 1.188 153 A CA 1.938 53.839 52.037 -0.228 0.000 0.631 153 A CB -0.654 18.366 19.000 0.034 0.000 0.822 153 A HN 0.586 nan 8.150 nan 0.000 0.447 154 N N -0.293 118.386 118.700 -0.035 0.000 2.354 154 N HA 0.028 4.767 4.740 -0.000 0.000 0.179 154 N C 1.817 177.283 175.510 -0.074 0.000 1.021 154 N CA 1.169 54.210 53.050 -0.015 0.000 0.887 154 N CB -0.283 38.216 38.487 0.020 0.000 0.974 154 N HN 0.491 nan 8.380 nan 0.000 0.437 155 A N 0.645 123.380 122.820 -0.141 0.000 1.898 155 A HA 0.003 4.323 4.320 -0.000 0.000 0.214 155 A C 2.460 179.783 177.584 -0.434 0.000 1.183 155 A CA 0.786 52.683 52.037 -0.234 0.000 0.622 155 A CB -0.581 18.302 19.000 -0.195 0.000 0.824 155 A HN 0.048 nan 8.150 nan 0.000 0.444 156 V N 1.282 120.929 119.914 -0.445 0.000 2.295 156 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 156 V C 2.284 178.222 176.094 -0.259 0.000 1.049 156 V CA 2.141 64.186 62.300 -0.425 0.000 1.024 156 V CB -0.943 30.756 31.823 -0.207 0.000 0.648 156 V HN 0.549 nan 8.190 nan 0.000 0.447 157 N N 0.821 119.424 118.700 -0.162 0.000 2.166 157 N HA -0.131 4.609 4.740 -0.000 0.000 0.186 157 N C 1.885 177.261 175.510 -0.224 0.000 1.019 157 N CA 1.675 54.607 53.050 -0.197 0.000 0.856 157 N CB -0.639 37.733 38.487 -0.192 0.000 0.993 157 N HN 0.546 nan 8.380 nan 0.000 0.426 158 G N 1.427 110.146 108.800 -0.136 0.000 2.421 158 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.216 158 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.216 158 G C 1.624 176.526 174.900 0.005 0.000 1.171 158 G CA 0.340 45.451 45.100 0.018 0.000 0.775 158 G HN 0.280 nan 8.290 nan 0.000 0.543 159 I N 0.469 120.969 120.570 -0.117 0.000 2.454 159 I HA -0.136 4.034 4.170 -0.000 0.000 0.254 159 I C 2.533 178.586 176.117 -0.107 0.000 1.156 159 I CA 0.322 61.550 61.300 -0.120 0.000 1.433 159 I CB -0.028 37.812 38.000 -0.268 0.000 1.082 159 I HN 0.043 nan 8.210 nan 0.000 0.432 160 V N -0.070 119.744 119.914 -0.167 0.000 2.446 160 V HA -0.162 3.958 4.120 -0.000 0.000 0.244 160 V C 2.383 178.354 176.094 -0.206 0.000 1.039 160 V CA 2.056 64.255 62.300 -0.168 0.000 1.045 160 V CB -0.484 31.209 31.823 -0.217 0.000 0.681 160 V HN 0.403 nan 8.190 nan 0.000 0.459 161 T N 0.147 114.489 114.554 -0.353 0.000 2.812 161 T HA -0.028 4.322 4.350 -0.000 0.000 0.264 161 T C 1.320 175.733 174.700 -0.479 0.000 1.042 161 T CA 1.440 63.205 62.100 -0.558 0.000 1.140 161 T CB -0.286 68.002 68.868 -0.966 0.000 0.870 161 T HN 0.438 nan 8.240 nan 0.000 0.445 162 F N 0.952 120.858 119.950 -0.072 0.000 2.660 162 F HA 0.244 4.771 4.527 -0.000 0.000 0.302 162 F C 2.207 178.008 175.800 0.003 0.000 1.103 162 F CA -0.143 57.837 58.000 -0.034 0.000 1.340 162 F CB -0.179 38.795 39.000 -0.043 0.000 1.048 162 F HN 0.020 nan 8.300 nan 0.000 0.551 163 T N -2.482 112.156 114.554 0.139 0.000 3.035 163 T HA -0.103 4.247 4.350 -0.000 0.000 0.259 163 T C 0.436 175.225 174.700 0.148 0.000 1.078 163 T CA 0.253 62.424 62.100 0.119 0.000 1.132 163 T CB -0.454 68.458 68.868 0.073 0.000 0.900 163 T HN 0.061 nan 8.240 nan 0.000 0.480 164 H N 2.938 122.025 119.070 0.028 0.000 3.212 164 H HA -0.075 4.481 4.556 -0.000 0.000 0.217 164 H C 1.249 176.603 175.328 0.044 0.000 0.748 164 H CA 1.015 57.080 56.048 0.030 0.000 1.387 164 H CB -0.234 29.515 29.762 -0.022 0.000 1.482 164 H HN 0.596 nan 8.280 nan 0.000 0.480 165 E N 1.465 121.648 120.200 -0.029 0.000 1.338 165 E HA -0.071 4.279 4.350 -0.000 0.000 0.206 165 E C -0.584 176.001 176.600 -0.026 0.000 0.983 165 E CA -0.201 56.180 56.400 -0.032 0.000 1.002 165 E CB -0.150 29.564 29.700 0.024 0.000 4.624 165 E HN 0.623 nan 8.360 nan 0.000 0.692 166 Q N 2.190 121.988 119.800 -0.003 0.000 2.252 166 Q HA 0.438 4.778 4.340 -0.000 0.000 0.256 166 Q C -0.095 175.903 176.000 -0.004 0.000 1.020 166 Q CA -0.971 54.833 55.803 0.001 0.000 0.913 166 Q CB 0.594 29.340 28.738 0.014 0.000 1.286 166 Q HN 0.161 nan 8.270 nan 0.000 0.480 167 N N 1.341 120.034 118.700 -0.011 0.000 2.475 167 N HA -0.067 4.673 4.740 -0.000 0.000 0.267 167 N C 0.896 176.371 175.510 -0.059 0.000 1.169 167 N CA -0.202 52.829 53.050 -0.032 0.000 0.947 167 N CB 1.055 39.526 38.487 -0.026 0.000 1.061 167 N HN 0.832 nan 8.380 nan 0.000 0.466 168 I N 2.674 123.161 120.570 -0.139 0.000 2.231 168 I HA -0.405 3.765 4.170 -0.000 0.000 0.251 168 I C 1.441 177.496 176.117 -0.104 0.000 1.076 168 I CA 1.783 62.960 61.300 -0.206 0.000 1.347 168 I CB -0.675 37.076 38.000 -0.416 0.000 1.038 168 I HN 0.707 nan 8.210 nan 0.000 0.429 169 N N 0.004 118.661 118.700 -0.072 0.000 2.084 169 N HA -0.266 4.474 4.740 -0.000 0.000 0.190 169 N C 1.793 177.296 175.510 -0.012 0.000 1.030 169 N CA 1.389 54.418 53.050 -0.035 0.000 0.849 169 N CB -0.017 38.455 38.487 -0.025 0.000 1.012 169 N HN 0.387 nan 8.380 nan 0.000 0.423 170 E N 1.329 121.525 120.200 -0.007 0.000 2.106 170 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 170 E C 1.862 178.473 176.600 0.019 0.000 0.984 170 E CA 1.167 57.573 56.400 0.010 0.000 0.806 170 E CB 0.038 29.745 29.700 0.011 0.000 0.750 170 E HN 0.235 nan 8.360 nan 0.000 0.458 171 R N 0.207 120.712 120.500 0.009 0.000 2.094 171 R HA -0.155 4.185 4.340 -0.000 0.000 0.239 171 R C 2.278 178.592 176.300 0.025 0.000 1.137 171 R CA 1.705 57.816 56.100 0.018 0.000 0.943 171 R CB -0.634 29.672 30.300 0.010 0.000 0.850 171 R HN 0.285 nan 8.270 nan 0.000 0.433 172 I N 1.553 122.133 120.570 0.016 0.000 2.151 172 I HA -0.304 3.866 4.170 -0.000 0.000 0.243 172 I C 2.501 178.657 176.117 0.065 0.000 1.080 172 I CA 1.420 62.741 61.300 0.035 0.000 1.339 172 I CB -1.125 36.891 38.000 0.026 0.000 1.039 172 I HN 0.183 nan 8.210 nan 0.000 0.409 173 K N 1.366 121.800 120.400 0.056 0.000 2.032 173 K HA -0.171 4.149 4.320 -0.000 0.000 0.209 173 K C 2.235 178.893 176.600 0.097 0.000 1.048 173 K CA 1.492 57.822 56.287 0.073 0.000 0.927 173 K CB -0.448 32.084 32.500 0.054 0.000 0.712 173 K HN 0.307 nan 8.250 nan 0.000 0.441 174 L N 0.261 121.534 121.223 0.083 0.000 1.994 174 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 174 L C 2.792 179.744 176.870 0.137 0.000 1.071 174 L CA 1.377 56.277 54.840 0.101 0.000 0.745 174 L CB -0.516 41.587 42.059 0.073 0.000 0.892 174 L HN 0.210 nan 8.230 nan 0.000 0.431 175 M N 0.552 120.215 119.600 0.104 0.000 2.106 175 M HA -0.237 4.243 4.480 -0.000 0.000 0.259 175 M C 1.888 178.312 176.300 0.207 0.000 1.068 175 M CA 1.844 57.213 55.300 0.115 0.000 1.100 175 M CB -0.700 31.930 32.600 0.049 0.000 1.351 175 M HN 0.146 nan 8.290 nan 0.000 0.404 176 N N -0.134 118.695 118.700 0.215 0.000 2.309 176 N HA -0.136 4.604 4.740 -0.000 0.000 0.182 176 N C 1.657 177.371 175.510 0.339 0.000 1.018 176 N CA 1.113 54.365 53.050 0.337 0.000 0.876 176 N CB -0.336 38.333 38.487 0.304 0.000 0.972 176 N HN 0.471 nan 8.380 nan 0.000 0.434 177 K N 0.005 120.552 120.400 0.245 0.000 2.097 177 K HA -0.074 4.246 4.320 -0.000 0.000 0.205 177 K C 1.882 178.605 176.600 0.204 0.000 1.050 177 K CA 0.701 57.113 56.287 0.210 0.000 0.938 177 K CB -0.225 32.375 32.500 0.166 0.000 0.718 177 K HN 0.066 nan 8.250 nan 0.000 0.442 178 F N 0.992 121.001 119.950 0.098 0.000 2.102 178 F HA -0.186 4.340 4.527 -0.000 0.000 0.298 178 F C 1.960 177.830 175.800 0.116 0.000 1.105 178 F CA 1.786 59.838 58.000 0.086 0.000 1.239 178 F CB -0.535 38.478 39.000 0.022 0.000 0.991 178 F HN -0.036 nan 8.300 nan 0.000 0.474 179 S N 0.251 115.938 115.700 -0.021 0.000 2.359 179 S HA -0.300 4.169 4.470 -0.000 0.000 0.224 179 S C 1.990 176.481 174.600 -0.181 0.000 1.035 179 S CA 1.491 59.573 58.200 -0.198 0.000 1.018 179 S CB -0.662 62.171 63.200 -0.611 0.000 0.876 179 S HN 0.577 nan 8.310 nan 0.000 0.448 180 Q N 0.607 120.395 119.800 -0.019 0.000 2.014 180 Q HA -0.163 4.177 4.340 -0.000 0.000 0.207 180 Q C 2.176 178.205 176.000 0.048 0.000 0.993 180 Q CA 1.713 57.610 55.803 0.157 0.000 0.850 180 Q CB -0.315 28.582 28.738 0.264 0.000 0.916 180 Q HN 0.532 nan 8.270 nan 0.000 0.417 181 I N -0.081 120.490 120.570 0.002 0.000 2.099 181 I HA -0.296 3.874 4.170 -0.000 0.000 0.239 181 I C 2.283 178.344 176.117 -0.094 0.000 1.066 181 I CA 1.371 62.651 61.300 -0.032 0.000 1.324 181 I CB -0.449 37.544 38.000 -0.012 0.000 1.037 181 I HN 0.245 nan 8.210 nan 0.000 0.401 182 F N 0.972 120.673 119.950 -0.415 0.000 2.126 182 F HA -0.259 4.267 4.527 -0.000 0.000 0.299 182 F C 2.189 177.782 175.800 -0.345 0.000 1.096 182 F CA 1.526 59.262 58.000 -0.440 0.000 1.255 182 F CB -0.082 38.480 39.000 -0.730 0.000 0.997 182 F HN -0.071 nan 8.300 nan 0.000 0.479 183 L N 0.609 121.781 121.223 -0.085 0.000 2.201 183 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 183 L C 2.165 178.957 176.870 -0.131 0.000 1.105 183 L CA 1.447 56.182 54.840 -0.174 0.000 0.775 183 L CB -1.247 40.795 42.059 -0.028 0.000 0.913 183 L HN 0.293 nan 8.230 nan 0.000 0.440 184 N N -0.494 118.152 118.700 -0.091 0.000 2.376 184 N HA -0.085 4.654 4.740 -0.000 0.000 0.177 184 N C 1.638 177.070 175.510 -0.130 0.000 1.024 184 N CA 0.974 53.988 53.050 -0.059 0.000 0.893 184 N CB 0.178 38.657 38.487 -0.013 0.000 0.980 184 N HN 0.373 nan 8.380 nan 0.000 0.439 185 G N 0.717 109.378 108.800 -0.232 0.000 2.848 185 G HA2 0.082 4.042 3.960 -0.000 0.000 0.208 185 G HA3 0.082 4.042 3.960 -0.000 0.000 0.208 185 G C 1.406 176.098 174.900 -0.347 0.000 1.152 185 G CA -0.024 44.908 45.100 -0.279 0.000 0.789 185 G HN 0.165 nan 8.290 nan 0.000 0.531 186 L N -0.519 120.493 121.223 -0.351 0.000 2.597 186 L HA 0.290 4.630 4.340 -0.000 0.000 0.188 186 L C 1.657 178.438 176.870 -0.149 0.000 1.333 186 L CA 0.013 54.648 54.840 -0.341 0.000 1.543 186 L CB -0.893 40.888 42.059 -0.463 0.000 1.504 186 L HN 0.160 nan 8.230 nan 0.000 0.813 187 S N 0.000 115.680 115.700 -0.034 0.000 2.498 187 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 187 S CA 0.000 58.233 58.200 0.054 0.000 1.107 187 S CB 0.000 63.217 63.200 0.028 0.000 0.593 187 S HN 0.000 nan 8.310 nan 0.000 0.517