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_D 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 0.000 175.521 175.510 0.019 0.000 1.280 2 N CA 0.000 53.060 53.050 0.016 0.000 0.885 2 N CB 0.000 38.494 38.487 0.012 0.000 1.341 3 L N 0.790 122.017 121.223 0.005 0.000 2.713 3 L HA 0.365 4.705 4.340 -0.000 0.000 0.223 3 L C 1.671 178.547 176.870 0.009 0.000 1.040 3 L CA 0.860 55.714 54.840 0.024 0.000 0.894 3 L CB -0.793 41.300 42.059 0.055 0.000 1.361 3 L HN 0.780 nan 8.230 nan 0.000 0.490 4 K N 0.381 120.697 120.400 -0.140 0.000 2.002 4 K HA -0.183 4.136 4.320 -0.000 0.000 0.209 4 K C 1.467 178.149 176.600 0.136 0.000 1.048 4 K CA 1.987 58.185 56.287 -0.149 0.000 0.930 4 K CB 0.022 32.196 32.500 -0.543 0.000 0.714 4 K HN 0.282 nan 8.250 nan 0.000 0.438 5 D N 0.829 121.258 120.400 0.049 0.000 2.117 5 D HA -0.179 4.461 4.640 -0.000 0.000 0.197 5 D C 1.855 178.192 176.300 0.061 0.000 0.987 5 D CA 1.097 55.138 54.000 0.068 0.000 0.829 5 D CB -0.097 40.727 40.800 0.039 0.000 0.961 5 D HN 0.142 nan 8.370 nan 0.000 0.460 6 K N 1.239 121.669 120.400 0.050 0.000 2.001 6 K HA -0.170 4.149 4.320 -0.000 0.000 0.214 6 K C 2.025 178.645 176.600 0.034 0.000 1.050 6 K CA 0.986 57.295 56.287 0.038 0.000 0.934 6 K CB -0.559 31.964 32.500 0.039 0.000 0.718 6 K HN -0.005 nan 8.250 nan 0.000 0.443 7 I N 1.073 121.685 120.570 0.069 0.000 2.091 7 I HA -0.312 3.858 4.170 -0.000 0.000 0.239 7 I C 2.397 178.475 176.117 -0.066 0.000 1.061 7 I CA 1.488 62.804 61.300 0.026 0.000 1.317 7 I CB -1.284 36.800 38.000 0.140 0.000 1.031 7 I HN 0.240 nan 8.210 nan 0.000 0.401 8 L N 0.528 121.727 121.223 -0.041 0.000 2.034 8 L HA -0.254 4.085 4.340 -0.000 0.000 0.217 8 L C 2.670 179.518 176.870 -0.036 0.000 1.077 8 L CA 1.974 56.774 54.840 -0.068 0.000 0.769 8 L CB -1.204 40.870 42.059 0.024 0.000 0.890 8 L HN 0.375 nan 8.230 nan 0.000 0.435 9 G N -0.901 107.893 108.800 -0.009 0.000 2.433 9 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.216 9 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.216 9 G C 1.555 176.434 174.900 -0.035 0.000 1.186 9 G CA 0.923 46.019 45.100 -0.007 0.000 0.779 9 G HN 0.210 nan 8.290 nan 0.000 0.543 10 V N 1.830 121.713 119.914 -0.052 0.000 2.287 10 V HA -0.169 3.951 4.120 -0.000 0.000 0.248 10 V C 3.367 179.369 176.094 -0.153 0.000 1.053 10 V CA 2.122 64.372 62.300 -0.084 0.000 1.027 10 V CB -1.139 30.639 31.823 -0.076 0.000 0.646 10 V HN 0.505 nan 8.190 nan 0.000 0.447 11 A N 0.093 122.794 122.820 -0.198 0.000 1.869 11 A HA -0.374 3.946 4.320 -0.000 0.000 0.218 11 A C 2.347 179.786 177.584 -0.242 0.000 1.203 11 A CA 2.763 54.576 52.037 -0.373 0.000 0.638 11 A CB -0.712 18.150 19.000 -0.230 0.000 0.831 11 A HN 0.555 nan 8.150 nan 0.000 0.450 12 K N -0.939 119.468 120.400 0.011 0.000 2.044 12 K HA -0.269 4.051 4.320 -0.000 0.000 0.210 12 K C 2.018 178.654 176.600 0.060 0.000 1.049 12 K CA 1.985 58.340 56.287 0.113 0.000 0.927 12 K CB -0.197 32.334 32.500 0.052 0.000 0.713 12 K HN 0.356 nan 8.250 nan 0.000 0.443 13 E N 0.784 120.976 120.200 -0.013 0.000 2.085 13 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 13 E C 1.927 178.510 176.600 -0.029 0.000 0.994 13 E CA 1.276 57.664 56.400 -0.020 0.000 0.801 13 E CB -0.132 29.546 29.700 -0.037 0.000 0.743 13 E HN 0.358 nan 8.360 nan 0.000 0.453 14 L N -1.099 120.060 121.223 -0.106 0.000 2.072 14 L HA -0.048 4.291 4.340 -0.000 0.000 0.205 14 L C 2.254 179.104 176.870 -0.032 0.000 1.079 14 L CA 0.717 55.477 54.840 -0.134 0.000 0.752 14 L CB -0.404 41.489 42.059 -0.277 0.000 0.906 14 L HN 0.154 nan 8.230 nan 0.000 0.436 15 F N 0.231 120.211 119.950 0.049 0.000 2.126 15 F HA -0.285 4.242 4.527 -0.000 0.000 0.299 15 F C 2.421 178.267 175.800 0.076 0.000 1.096 15 F CA 1.065 59.137 58.000 0.121 0.000 1.255 15 F CB -0.225 38.937 39.000 0.270 0.000 0.997 15 F HN -0.017 nan 8.300 nan 0.000 0.479 16 I N 0.062 120.765 120.570 0.222 0.000 2.226 16 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 16 I C 2.468 178.626 176.117 0.069 0.000 1.100 16 I CA 1.436 62.800 61.300 0.105 0.000 1.374 16 I CB -0.401 37.635 38.000 0.060 0.000 1.057 16 I HN 0.073 nan 8.210 nan 0.000 0.413 17 K N 0.951 121.384 120.400 0.055 0.000 1.984 17 K HA -0.133 4.187 4.320 -0.000 0.000 0.209 17 K C 1.655 178.274 176.600 0.032 0.000 1.046 17 K CA 1.665 57.971 56.287 0.031 0.000 0.934 17 K CB 0.050 32.555 32.500 0.009 0.000 0.717 17 K HN 0.294 nan 8.250 nan 0.000 0.438 18 N N -0.203 118.523 118.700 0.042 0.000 2.356 18 N HA 0.096 4.836 4.740 -0.000 0.000 0.178 18 N C 0.551 176.105 175.510 0.074 0.000 1.075 18 N CA 0.884 53.958 53.050 0.040 0.000 0.889 18 N CB 1.108 39.604 38.487 0.015 0.000 0.999 18 N HN 0.406 nan 8.380 nan 0.000 0.464 19 G N 0.704 109.588 108.800 0.139 0.000 2.655 19 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.680 19 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.680 19 G C 0.001 175.067 174.900 0.277 0.000 1.302 19 G CA -0.114 45.089 45.100 0.171 0.000 0.872 19 G HN 0.131 nan 8.290 nan 0.000 0.540 20 Y N 1.244 121.592 120.300 0.079 0.000 2.114 20 Y HA -0.043 4.507 4.550 -0.000 0.000 0.284 20 Y C 2.891 178.850 175.900 0.098 0.000 1.119 20 Y CA 2.585 60.685 58.100 -0.000 0.000 1.108 20 Y CB -0.298 37.937 38.460 -0.375 0.000 0.995 20 Y HN 0.537 nan 8.280 nan 0.000 0.491 21 N N 0.501 119.242 118.700 0.069 0.000 2.149 21 N HA -0.195 4.545 4.740 -0.000 0.000 0.188 21 N C 1.858 177.336 175.510 -0.053 0.000 1.019 21 N CA 1.429 54.469 53.050 -0.016 0.000 0.857 21 N CB -0.627 37.900 38.487 0.068 0.000 0.997 21 N HN 0.519 nan 8.380 nan 0.000 0.426 22 A N 0.363 123.177 122.820 -0.010 0.000 1.968 22 A HA -0.004 4.316 4.320 -0.000 0.000 0.217 22 A C 1.148 178.705 177.584 -0.045 0.000 1.169 22 A CA 0.826 52.853 52.037 -0.016 0.000 0.638 22 A CB -0.436 18.568 19.000 0.006 0.000 0.812 22 A HN 0.170 nan 8.150 nan 0.000 0.446 23 T N 1.745 116.264 114.554 -0.058 0.000 2.794 23 T HA 0.432 4.782 4.350 -0.000 0.000 0.296 23 T C 0.254 174.865 174.700 -0.147 0.000 0.949 23 T CA 0.424 62.452 62.100 -0.120 0.000 1.101 23 T CB 0.763 69.508 68.868 -0.206 0.000 0.905 23 T HN 0.510 nan 8.240 nan 0.000 0.516 24 T N -0.499 113.983 114.554 -0.120 0.000 2.895 24 T HA 0.346 4.696 4.350 -0.000 0.000 0.283 24 T C 1.805 176.456 174.700 -0.082 0.000 1.014 24 T CA -0.499 61.548 62.100 -0.088 0.000 1.037 24 T CB 1.335 70.177 68.868 -0.044 0.000 1.006 24 T HN 0.562 nan 8.240 nan 0.000 0.468 25 T N 0.619 115.146 114.554 -0.044 0.000 2.680 25 T HA -0.147 4.203 4.350 -0.000 0.000 0.268 25 T C 2.250 176.955 174.700 0.008 0.000 1.033 25 T CA 1.730 63.820 62.100 -0.016 0.000 1.152 25 T CB -1.458 67.433 68.868 0.038 0.000 0.859 25 T HN 0.901 nan 8.240 nan 0.000 0.452 26 G N 1.172 109.986 108.800 0.023 0.000 2.459 26 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.217 26 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.217 26 G C 1.411 176.308 174.900 -0.006 0.000 1.183 26 G CA 1.030 46.145 45.100 0.025 0.000 0.776 26 G HN 0.683 nan 8.290 nan 0.000 0.552 27 E N 0.003 120.182 120.200 -0.034 0.000 2.097 27 E HA -0.148 4.201 4.350 -0.000 0.000 0.196 27 E C 2.512 179.072 176.600 -0.068 0.000 1.000 27 E CA 0.937 57.305 56.400 -0.052 0.000 0.804 27 E CB -0.193 29.462 29.700 -0.074 0.000 0.740 27 E HN 0.564 nan 8.360 nan 0.000 0.454 28 I N 0.130 120.643 120.570 -0.095 0.000 2.076 28 I HA -0.312 3.858 4.170 -0.000 0.000 0.237 28 I C 2.434 178.524 176.117 -0.045 0.000 1.059 28 I CA 0.976 62.209 61.300 -0.112 0.000 1.317 28 I CB -0.490 37.418 38.000 -0.153 0.000 1.037 28 I HN 0.050 nan 8.210 nan 0.000 0.398 29 V N 1.922 121.835 119.914 -0.002 0.000 2.217 29 V HA -0.389 3.731 4.120 -0.000 0.000 0.248 29 V C 2.520 178.629 176.094 0.024 0.000 1.050 29 V CA 2.800 65.124 62.300 0.039 0.000 1.007 29 V CB -1.054 30.814 31.823 0.075 0.000 0.639 29 V HN 0.585 nan 8.190 nan 0.000 0.452 30 K N -0.081 120.329 120.400 0.016 0.000 2.362 30 K HA -0.212 4.107 4.320 -0.000 0.000 0.202 30 K C 1.819 178.418 176.600 -0.000 0.000 1.045 30 K CA 1.994 58.287 56.287 0.009 0.000 0.936 30 K CB -0.349 32.154 32.500 0.005 0.000 0.747 30 K HN 0.398 nan 8.250 nan 0.000 0.467 31 L N 1.215 122.432 121.223 -0.012 0.000 2.477 31 L HA 0.091 4.431 4.340 -0.000 0.000 0.220 31 L C 1.466 178.328 176.870 -0.013 0.000 1.106 31 L CA 0.797 55.625 54.840 -0.019 0.000 0.851 31 L CB 0.488 42.525 42.059 -0.037 0.000 0.994 31 L HN 0.390 nan 8.230 nan 0.000 0.462 32 S N -2.426 113.271 115.700 -0.004 0.000 2.539 32 S HA 0.191 4.661 4.470 -0.000 0.000 0.221 32 S C 0.018 174.631 174.600 0.023 0.000 0.987 32 S CA -0.406 57.798 58.200 0.007 0.000 0.929 32 S CB 0.043 63.250 63.200 0.011 0.000 0.832 32 S HN 0.283 nan 8.310 nan 0.000 0.492 33 E N 0.806 121.019 120.200 0.021 0.000 3.117 33 E HA -0.127 4.222 4.350 -0.000 0.000 0.156 33 E C -0.420 176.205 176.600 0.041 0.000 1.699 33 E CA 0.792 57.208 56.400 0.026 0.000 0.728 33 E CB -1.599 28.114 29.700 0.021 0.000 1.091 33 E HN 0.565 nan 8.360 nan 0.000 0.369 34 S N -0.378 115.351 115.700 0.048 0.000 2.715 34 S HA 0.680 5.150 4.470 -0.000 0.000 0.284 34 S C -1.527 173.113 174.600 0.066 0.000 1.216 34 S CA 0.151 58.392 58.200 0.067 0.000 0.970 34 S CB 1.385 64.647 63.200 0.103 0.000 1.273 34 S HN 0.643 nan 8.310 nan 0.000 0.509 35 S N 0.461 116.213 115.700 0.087 0.000 2.549 35 S HA 0.577 5.046 4.470 -0.000 0.000 0.280 35 S C 0.446 175.125 174.600 0.132 0.000 1.109 35 S CA -0.783 57.465 58.200 0.080 0.000 0.905 35 S CB 1.824 65.050 63.200 0.043 0.000 1.081 35 S HN 0.790 nan 8.310 nan 0.000 0.477 36 K N 1.701 122.177 120.400 0.127 0.000 1.998 36 K HA -0.188 4.132 4.320 -0.000 0.000 0.228 36 K C 2.238 179.002 176.600 0.273 0.000 1.053 36 K CA 2.232 58.649 56.287 0.218 0.000 0.988 36 K CB -1.176 31.397 32.500 0.121 0.000 0.735 36 K HN 0.875 nan 8.250 nan 0.000 0.448 37 G N 1.313 110.112 108.800 -0.001 0.000 2.507 37 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.221 37 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.221 37 G C 1.368 176.384 174.900 0.194 0.000 1.119 37 G CA 1.148 46.207 45.100 -0.068 0.000 0.751 37 G HN 0.321 nan 8.290 nan 0.000 0.574 38 N N 0.306 119.116 118.700 0.183 0.000 2.120 38 N HA -0.050 4.690 4.740 -0.000 0.000 0.188 38 N C 2.264 177.994 175.510 0.368 0.000 1.024 38 N CA 1.155 54.331 53.050 0.210 0.000 0.852 38 N CB -0.208 38.366 38.487 0.144 0.000 1.003 38 N HN 0.419 nan 8.380 nan 0.000 0.424 39 L N -0.003 121.476 121.223 0.426 0.000 2.083 39 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 39 L C 1.768 178.944 176.870 0.511 0.000 1.083 39 L CA 1.282 56.426 54.840 0.508 0.000 0.752 39 L CB -0.343 41.954 42.059 0.397 0.000 0.899 39 L HN 0.119 nan 8.230 nan 0.000 0.433 40 Y N -1.750 118.703 120.300 0.255 0.000 2.293 40 Y HA -0.245 4.305 4.550 -0.000 0.000 0.291 40 Y C 2.241 178.223 175.900 0.136 0.000 1.137 40 Y CA 1.272 59.492 58.100 0.200 0.000 1.202 40 Y CB -0.929 37.620 38.460 0.149 0.000 0.990 40 Y HN 0.241 nan 8.280 nan 0.000 0.537 41 Y N -0.602 119.798 120.300 0.167 0.000 2.403 41 Y HA -0.225 4.325 4.550 -0.000 0.000 0.291 41 Y C 2.056 177.805 175.900 -0.251 0.000 1.143 41 Y CA 1.608 59.676 58.100 -0.053 0.000 1.257 41 Y CB -0.156 38.235 38.460 -0.114 0.000 0.984 41 Y HN 0.183 nan 8.280 nan 0.000 0.550 42 H N -2.965 116.013 119.070 -0.154 0.000 2.788 42 H HA 0.189 4.744 4.556 -0.001 0.000 0.262 42 H C 0.429 175.269 175.328 -0.813 0.000 0.968 42 H CA 0.768 56.455 56.048 -0.601 0.000 1.218 42 H CB 0.190 29.413 29.762 -0.898 0.000 1.443 42 H HN 0.368 nan 8.280 nan 0.000 0.478 43 F N -0.049 119.988 119.950 0.146 0.000 2.798 43 F HA 0.207 4.733 4.527 -0.001 0.000 0.328 43 F C 1.115 176.931 175.800 0.027 0.000 1.098 43 F CA -0.209 57.834 58.000 0.072 0.000 1.172 43 F CB 0.827 39.866 39.000 0.065 0.000 1.072 43 F HN -0.165 nan 8.300 nan 0.000 0.555 44 K N -0.563 119.932 120.400 0.158 0.000 11.134 44 K HA -0.271 4.049 4.320 -0.000 0.000 0.527 44 K C 0.769 177.380 176.600 0.019 0.000 0.391 44 K CA 1.995 58.356 56.287 0.123 0.000 1.928 44 K CB -1.448 31.107 32.500 0.093 0.000 0.781 44 K HN 0.281 nan 8.250 nan 0.000 1.243 45 T N -0.659 113.901 114.554 0.011 0.000 2.926 45 T HA 0.442 4.792 4.350 -0.000 0.000 0.289 45 T C 0.627 175.310 174.700 -0.028 0.000 1.054 45 T CA -0.201 61.858 62.100 -0.069 0.000 1.015 45 T CB 1.973 70.864 68.868 0.038 0.000 1.167 45 T HN 0.367 nan 8.240 nan 0.000 0.526 46 K N 0.653 121.041 120.400 -0.020 0.000 1.985 46 K HA -0.133 4.187 4.320 -0.000 0.000 0.210 46 K C 1.907 178.645 176.600 0.229 0.000 1.047 46 K CA 2.364 58.707 56.287 0.093 0.000 0.932 46 K CB -0.255 32.312 32.500 0.113 0.000 0.716 46 K HN 0.781 nan 8.250 nan 0.000 0.439 47 E N 0.332 120.694 120.200 0.271 0.000 2.219 47 E HA -0.257 4.093 4.350 -0.000 0.000 0.198 47 E C 1.630 178.302 176.600 0.120 0.000 0.998 47 E CA 1.858 58.418 56.400 0.266 0.000 0.818 47 E CB -0.383 29.301 29.700 -0.028 0.000 0.741 47 E HN 0.359 nan 8.360 nan 0.000 0.477 48 N N -0.110 118.648 118.700 0.098 0.000 2.250 48 N HA -0.111 4.629 4.740 -0.000 0.000 0.181 48 N C 1.599 177.162 175.510 0.088 0.000 1.017 48 N CA 0.894 53.995 53.050 0.085 0.000 0.866 48 N CB -0.160 38.392 38.487 0.107 0.000 0.985 48 N HN 0.267 nan 8.380 nan 0.000 0.429 49 L N -0.150 121.124 121.223 0.086 0.000 2.012 49 L HA -0.045 4.295 4.340 -0.000 0.000 0.210 49 L C 1.904 178.768 176.870 -0.010 0.000 1.073 49 L CA 1.678 56.483 54.840 -0.059 0.000 0.748 49 L CB -1.262 40.684 42.059 -0.189 0.000 0.891 49 L HN 0.254 nan 8.230 nan 0.000 0.431 50 F N -0.538 119.322 119.950 -0.149 0.000 2.102 50 F HA -0.234 4.293 4.527 -0.000 0.000 0.298 50 F C 2.195 177.739 175.800 -0.427 0.000 1.105 50 F CA 1.765 59.519 58.000 -0.411 0.000 1.239 50 F CB -0.128 38.389 39.000 -0.805 0.000 0.991 50 F HN 0.067 nan 8.300 nan 0.000 0.474 51 L N -0.060 121.034 121.223 -0.215 0.000 2.127 51 L HA -0.241 4.099 4.340 -0.000 0.000 0.211 51 L C 2.408 179.196 176.870 -0.136 0.000 1.089 51 L CA 1.691 56.422 54.840 -0.183 0.000 0.757 51 L CB -0.653 41.378 42.059 -0.046 0.000 0.899 51 L HN 0.231 nan 8.230 nan 0.000 0.434 52 E N 0.211 120.364 120.200 -0.078 0.000 2.072 52 E HA -0.192 4.158 4.350 -0.000 0.000 0.190 52 E C 2.334 178.884 176.600 -0.084 0.000 0.982 52 E CA 0.754 57.139 56.400 -0.024 0.000 0.803 52 E CB 0.180 29.930 29.700 0.082 0.000 0.755 52 E HN 0.329 nan 8.360 nan 0.000 0.453 53 I N 1.059 121.528 120.570 -0.167 0.000 2.208 53 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 53 I C 2.330 178.304 176.117 -0.238 0.000 1.097 53 I CA 0.978 62.157 61.300 -0.201 0.000 1.363 53 I CB -0.719 37.110 38.000 -0.284 0.000 1.051 53 I HN 0.242 nan 8.210 nan 0.000 0.413 54 L N 0.800 121.809 121.223 -0.357 0.000 2.131 54 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 54 L C 2.167 178.978 176.870 -0.099 0.000 1.092 54 L CA 1.488 56.168 54.840 -0.267 0.000 0.759 54 L CB -0.924 40.944 42.059 -0.318 0.000 0.903 54 L HN 0.270 nan 8.230 nan 0.000 0.435 55 N N -0.647 118.006 118.700 -0.079 0.000 2.207 55 N HA -0.074 4.666 4.740 -0.000 0.000 0.182 55 N C 1.813 177.314 175.510 -0.016 0.000 1.020 55 N CA 1.040 54.073 53.050 -0.028 0.000 0.858 55 N CB -0.036 38.442 38.487 -0.014 0.000 0.991 55 N HN 0.173 nan 8.380 nan 0.000 0.427 56 I N 1.857 122.414 120.570 -0.021 0.000 2.127 56 I HA -0.223 3.947 4.170 -0.000 0.000 0.241 56 I C 2.257 178.369 176.117 -0.009 0.000 1.075 56 I CA 1.265 62.560 61.300 -0.009 0.000 1.334 56 I CB -1.309 36.696 38.000 0.008 0.000 1.040 56 I HN 0.159 nan 8.210 nan 0.000 0.405 57 Q N 0.707 120.522 119.800 0.026 0.000 2.030 57 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 57 Q C 2.170 178.237 176.000 0.113 0.000 0.986 57 Q CA 1.348 57.217 55.803 0.109 0.000 0.843 57 Q CB -0.385 28.439 28.738 0.143 0.000 0.904 57 Q HN 0.522 nan 8.270 nan 0.000 0.420 58 E N 0.636 120.894 120.200 0.096 0.000 2.038 58 E HA -0.145 4.204 4.350 -0.000 0.000 0.195 58 E C 2.087 178.722 176.600 0.058 0.000 1.000 58 E CA 1.525 57.981 56.400 0.093 0.000 0.803 58 E CB -0.256 29.465 29.700 0.035 0.000 0.750 58 E HN 0.407 nan 8.360 nan 0.000 0.448 59 S N 1.017 116.720 115.700 0.004 0.000 2.370 59 S HA -0.195 4.275 4.470 -0.000 0.000 0.226 59 S C 1.864 176.421 174.600 -0.071 0.000 1.033 59 S CA 1.405 59.589 58.200 -0.026 0.000 1.011 59 S CB -0.191 62.992 63.200 -0.029 0.000 0.852 59 S HN 0.159 nan 8.310 nan 0.000 0.457 60 K N 0.133 120.438 120.400 -0.159 0.000 2.025 60 K HA -0.073 4.247 4.320 -0.000 0.000 0.207 60 K C 2.085 178.536 176.600 -0.247 0.000 1.049 60 K CA 1.360 57.426 56.287 -0.369 0.000 0.933 60 K CB -0.487 31.471 32.500 -0.904 0.000 0.714 60 K HN 0.704 nan 8.250 nan 0.000 0.438 61 W N 2.383 123.510 121.300 -0.290 0.000 2.374 61 W HA -0.272 4.388 4.660 0.000 0.000 0.288 61 W C 1.821 178.398 176.519 0.096 0.000 1.218 61 W CA 1.239 58.595 57.345 0.018 0.000 1.245 61 W CB 0.139 29.685 29.460 0.145 0.000 1.126 61 W HN 0.174 nan 8.180 nan 0.000 0.545 62 Q N 1.025 120.775 119.800 -0.084 0.000 2.119 62 Q HA -0.226 4.113 4.340 -0.000 0.000 0.201 62 Q C 2.105 178.034 176.000 -0.119 0.000 0.972 62 Q CA 2.223 57.930 55.803 -0.159 0.000 0.847 62 Q CB -0.540 28.167 28.738 -0.051 0.000 0.903 62 Q HN 0.473 nan 8.270 nan 0.000 0.433 63 E N -0.759 119.387 120.200 -0.089 0.000 2.060 63 E HA -0.172 4.178 4.350 -0.000 0.000 0.189 63 E C 1.888 178.456 176.600 -0.052 0.000 0.974 63 E CA 0.506 56.866 56.400 -0.068 0.000 0.808 63 E CB -0.049 29.619 29.700 -0.054 0.000 0.768 63 E HN 0.449 nan 8.360 nan 0.000 0.453 64 Q N 0.223 120.015 119.800 -0.012 0.000 2.173 64 Q HA -0.224 4.116 4.340 -0.000 0.000 0.208 64 Q C 1.856 177.875 176.000 0.031 0.000 0.989 64 Q CA 1.828 57.678 55.803 0.078 0.000 0.872 64 Q CB -0.325 28.590 28.738 0.295 0.000 0.909 64 Q HN 0.574 nan 8.270 nan 0.000 0.420 65 W N 0.954 122.021 121.300 -0.388 0.000 2.418 65 W HA -0.166 4.494 4.660 -0.000 0.000 0.292 65 W C 1.857 178.261 176.519 -0.192 0.000 1.213 65 W CA 1.142 58.263 57.345 -0.373 0.000 1.283 65 W CB 0.099 29.227 29.460 -0.553 0.000 1.119 65 W HN 0.066 nan 8.180 nan 0.000 0.542 66 K N 1.382 121.636 120.400 -0.243 0.000 2.002 66 K HA -0.187 4.132 4.320 -0.000 0.000 0.209 66 K C 2.011 178.432 176.600 -0.298 0.000 1.048 66 K CA 2.145 58.228 56.287 -0.339 0.000 0.930 66 K CB -0.559 31.833 32.500 -0.181 0.000 0.714 66 K HN 0.010 nan 8.250 nan 0.000 0.438 67 K N 0.240 120.538 120.400 -0.170 0.000 2.057 67 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 67 K C 1.961 178.484 176.600 -0.129 0.000 1.050 67 K CA 1.652 57.868 56.287 -0.118 0.000 0.935 67 K CB -0.068 32.402 32.500 -0.050 0.000 0.715 67 K HN 0.306 nan 8.250 nan 0.000 0.439 68 E N 0.932 121.064 120.200 -0.112 0.000 2.435 68 E HA -0.133 4.217 4.350 -0.000 0.000 0.195 68 E C 1.772 178.248 176.600 -0.207 0.000 1.029 68 E CA 0.355 56.714 56.400 -0.067 0.000 0.865 68 E CB 0.179 29.934 29.700 0.093 0.000 0.833 68 E HN 0.421 nan 8.360 nan 0.000 0.510 69 Q N 0.421 119.889 119.800 -0.553 0.000 2.435 69 Q HA -0.027 4.312 4.340 -0.000 0.000 0.207 69 Q C 1.804 177.568 176.000 -0.394 0.000 0.956 69 Q CA 0.589 55.905 55.803 -0.812 0.000 0.917 69 Q CB -0.285 27.515 28.738 -1.563 0.000 0.997 69 Q HN 0.289 nan 8.270 nan 0.000 0.497 70 I N 1.298 121.708 120.570 -0.266 0.000 2.286 70 I HA -0.236 3.933 4.170 -0.000 0.000 0.248 70 I C 1.821 177.877 176.117 -0.101 0.000 1.115 70 I CA 1.228 62.429 61.300 -0.164 0.000 1.392 70 I CB -0.263 37.662 38.000 -0.126 0.000 1.065 70 I HN 0.136 nan 8.210 nan 0.000 0.418 71 K N 1.191 121.547 120.400 -0.075 0.000 2.589 71 K HA 0.039 4.359 4.320 -0.000 0.000 0.195 71 K C 0.445 177.040 176.600 -0.009 0.000 1.040 71 K CA 0.372 56.642 56.287 -0.028 0.000 0.950 71 K CB -0.109 32.390 32.500 -0.001 0.000 0.781 71 K HN 0.309 nan 8.250 nan 0.000 0.486 72 A N 1.374 124.180 122.820 -0.023 0.000 2.311 72 A HA 0.218 4.538 4.320 -0.000 0.000 0.306 72 A C 0.567 178.146 177.584 -0.009 0.000 1.189 72 A CA -0.889 51.159 52.037 0.018 0.000 0.791 72 A CB 0.880 19.930 19.000 0.083 0.000 1.172 72 A HN 0.171 nan 8.150 nan 0.000 0.481 73 K N 1.609 122.008 120.400 -0.001 0.000 2.017 73 K HA 0.035 4.354 4.320 -0.000 0.000 0.207 73 K C 0.978 177.572 176.600 -0.010 0.000 1.035 73 K CA 1.325 57.602 56.287 -0.017 0.000 0.947 73 K CB -0.973 31.516 32.500 -0.018 0.000 0.749 73 K HN 0.648 nan 8.250 nan 0.000 0.443 74 T N -0.326 114.232 114.554 0.007 0.000 2.748 74 T HA 0.065 4.415 4.350 -0.000 0.000 0.304 74 T C 0.594 175.323 174.700 0.050 0.000 1.041 74 T CA -0.067 62.034 62.100 0.002 0.000 1.033 74 T CB 0.716 69.590 68.868 0.010 0.000 0.995 74 T HN 0.245 nan 8.240 nan 0.000 0.536 75 N N -0.521 118.191 118.700 0.020 0.000 2.416 75 N HA 0.072 4.812 4.740 -0.000 0.000 0.177 75 N C 1.962 177.676 175.510 0.341 0.000 1.036 75 N CA 0.152 53.279 53.050 0.129 0.000 0.901 75 N CB -0.138 38.371 38.487 0.037 0.000 0.976 75 N HN 0.650 nan 8.380 nan 0.000 0.444 76 R N 1.467 122.151 120.500 0.307 0.000 2.081 76 R HA -0.076 4.263 4.340 -0.000 0.000 0.235 76 R C 1.482 178.118 176.300 0.561 0.000 1.131 76 R CA 1.401 57.820 56.100 0.532 0.000 0.960 76 R CB 0.043 30.589 30.300 0.411 0.000 0.856 76 R HN 0.288 nan 8.270 nan 0.000 0.436 77 E N 0.099 120.514 120.200 0.358 0.000 2.072 77 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 77 E C 1.922 178.763 176.600 0.403 0.000 0.985 77 E CA 1.034 57.625 56.400 0.319 0.000 0.801 77 E CB 0.105 29.902 29.700 0.162 0.000 0.750 77 E HN 0.211 nan 8.360 nan 0.000 0.452 78 K N 0.411 121.034 120.400 0.373 0.000 2.059 78 K HA -0.209 4.111 4.320 -0.000 0.000 0.212 78 K C 2.052 178.968 176.600 0.526 0.000 1.050 78 K CA 1.146 57.715 56.287 0.470 0.000 0.927 78 K CB -0.518 32.203 32.500 0.367 0.000 0.714 78 K HN 0.125 nan 8.250 nan 0.000 0.447 79 F N 0.989 121.106 119.950 0.279 0.000 2.031 79 F HA -0.251 4.276 4.527 -0.001 0.000 0.295 79 F C 2.274 178.208 175.800 0.222 0.000 1.133 79 F CA 1.329 59.424 58.000 0.159 0.000 1.188 79 F CB -0.932 38.136 39.000 0.113 0.000 0.974 79 F HN -0.029 nan 8.300 nan 0.000 0.473 80 Y N -0.110 120.332 120.300 0.237 0.000 2.069 80 Y HA -0.321 4.229 4.550 -0.001 0.000 0.278 80 Y C 2.431 178.379 175.900 0.081 0.000 1.175 80 Y CA 2.105 60.275 58.100 0.116 0.000 1.134 80 Y CB -1.067 37.504 38.460 0.184 0.000 0.965 80 Y HN 0.195 nan 8.280 nan 0.000 0.498 81 L N -1.106 120.332 121.223 0.359 0.000 2.017 81 L HA -0.254 4.085 4.340 -0.000 0.000 0.208 81 L C 2.167 179.159 176.870 0.204 0.000 1.073 81 L CA 1.800 56.827 54.840 0.310 0.000 0.745 81 L CB -1.204 41.106 42.059 0.418 0.000 0.894 81 L HN 0.323 nan 8.230 nan 0.000 0.432 82 Y N 0.736 120.983 120.300 -0.089 0.000 2.097 82 Y HA -0.298 4.252 4.550 -0.000 0.000 0.282 82 Y C 2.377 178.110 175.900 -0.278 0.000 1.152 82 Y CA 2.385 60.161 58.100 -0.539 0.000 1.136 82 Y CB -0.573 37.260 38.460 -1.044 0.000 0.975 82 Y HN 0.421 nan 8.280 nan 0.000 0.498 83 N N -0.346 118.241 118.700 -0.188 0.000 2.272 83 N HA -0.193 4.547 4.740 -0.000 0.000 0.185 83 N C 1.632 177.022 175.510 -0.200 0.000 1.014 83 N CA 1.169 54.098 53.050 -0.201 0.000 0.870 83 N CB -0.155 38.200 38.487 -0.220 0.000 0.975 83 N HN 0.542 nan 8.380 nan 0.000 0.433 84 E N 0.781 120.914 120.200 -0.111 0.000 2.051 84 E HA -0.010 4.340 4.350 -0.000 0.000 0.189 84 E C 2.008 178.542 176.600 -0.110 0.000 0.979 84 E CA 0.426 56.788 56.400 -0.063 0.000 0.803 84 E CB 0.113 29.837 29.700 0.041 0.000 0.761 84 E HN 0.280 nan 8.360 nan 0.000 0.451 85 L N 0.855 122.030 121.223 -0.080 0.000 2.042 85 L HA -0.218 4.121 4.340 -0.000 0.000 0.210 85 L C 2.478 179.197 176.870 -0.252 0.000 1.076 85 L CA 0.945 55.775 54.840 -0.016 0.000 0.749 85 L CB -0.496 41.705 42.059 0.236 0.000 0.893 85 L HN 0.115 nan 8.230 nan 0.000 0.432 86 S N 0.434 115.814 115.700 -0.533 0.000 2.381 86 S HA -0.257 4.212 4.470 -0.000 0.000 0.230 86 S C 1.958 176.064 174.600 -0.823 0.000 1.052 86 S CA 1.582 59.133 58.200 -1.081 0.000 1.068 86 S CB -0.548 61.922 63.200 -1.216 0.000 0.918 86 S HN 0.324 nan 8.310 nan 0.000 0.448 87 L N 0.983 121.913 121.223 -0.489 0.000 2.083 87 L HA -0.119 4.220 4.340 -0.000 0.000 0.209 87 L C 2.788 179.508 176.870 -0.251 0.000 1.083 87 L CA 1.611 56.259 54.840 -0.321 0.000 0.752 87 L CB -0.787 41.147 42.059 -0.208 0.000 0.899 87 L HN 0.544 nan 8.230 nan 0.000 0.433 88 T N -6.083 108.343 114.554 -0.214 0.000 3.037 88 T HA -0.017 4.333 4.350 -0.000 0.000 0.251 88 T C 1.038 175.654 174.700 -0.140 0.000 1.079 88 T CA 0.140 62.154 62.100 -0.143 0.000 1.067 88 T CB -0.240 68.585 68.868 -0.073 0.000 0.948 88 T HN 0.129 nan 8.240 nan 0.000 0.496 89 T N 2.787 117.223 114.554 -0.196 0.000 2.916 89 T HA 0.120 4.470 4.350 -0.000 0.000 0.303 89 T C 0.627 175.206 174.700 -0.202 0.000 1.025 89 T CA -0.314 61.695 62.100 -0.151 0.000 1.142 89 T CB 0.746 69.450 68.868 -0.273 0.000 0.947 89 T HN 0.435 nan 8.240 nan 0.000 0.544 90 E N 3.221 123.260 120.200 -0.269 0.000 2.403 90 E HA 0.173 4.522 4.350 -0.000 0.000 0.187 90 E C -0.824 175.517 176.600 -0.432 0.000 1.073 90 E CA 0.236 56.416 56.400 -0.367 0.000 0.888 90 E CB -0.428 29.014 29.700 -0.429 0.000 1.035 90 E HN 0.704 nan 8.360 nan 0.000 0.471 91 Y N -0.560 119.740 120.300 0.001 0.000 2.377 91 Y HA 0.313 4.863 4.550 -0.000 0.000 0.339 91 Y C 0.531 176.450 175.900 0.031 0.000 1.011 91 Y CA -1.391 56.743 58.100 0.056 0.000 1.093 91 Y CB 0.966 39.553 38.460 0.212 0.000 1.201 91 Y HN -0.010 nan 8.280 nan 0.000 0.455 92 Y N 0.954 121.281 120.300 0.044 0.000 2.736 92 Y HA -0.601 3.949 4.550 -0.000 0.000 0.479 92 Y C 1.346 177.109 175.900 -0.228 0.000 1.110 92 Y CA 2.033 60.043 58.100 -0.149 0.000 2.900 92 Y CB -1.655 36.662 38.460 -0.238 0.000 1.048 92 Y HN 0.649 nan 8.280 nan 0.000 0.588 93 Y N 0.783 120.874 120.300 -0.349 0.000 2.219 93 Y HA -0.210 4.340 4.550 -0.001 0.000 0.283 93 Y C -0.672 175.031 175.900 -0.328 0.000 1.191 93 Y CA 2.051 59.907 58.100 -0.406 0.000 1.199 93 Y CB -1.669 36.634 38.460 -0.262 0.000 0.972 93 Y HN 0.317 nan 8.280 nan 0.000 0.527 94 P HA -0.041 nan 4.420 nan 0.000 0.241 94 P C 0.630 177.861 177.300 -0.115 0.000 1.191 94 P CA 1.214 64.287 63.100 -0.046 0.000 0.771 94 P CB 0.098 31.784 31.700 -0.024 0.000 0.929 95 L N -1.725 119.360 121.223 -0.231 0.000 2.728 95 L HA 0.144 4.483 4.340 -0.000 0.000 0.238 95 L C 1.943 178.661 176.870 -0.254 0.000 1.143 95 L CA 0.023 54.742 54.840 -0.202 0.000 0.937 95 L CB -0.126 41.794 42.059 -0.233 0.000 1.225 95 L HN -0.171 nan 8.230 nan 0.000 0.507 96 Q N 0.717 120.300 119.800 -0.360 0.000 2.096 96 Q HA -0.226 4.114 4.340 -0.000 0.000 0.208 96 Q C 1.924 177.796 176.000 -0.214 0.000 0.993 96 Q CA 1.855 57.443 55.803 -0.358 0.000 0.862 96 Q CB -0.207 28.298 28.738 -0.387 0.000 0.915 96 Q HN 0.445 nan 8.270 nan 0.000 0.416 97 N N -0.432 118.153 118.700 -0.192 0.000 2.060 97 N HA -0.234 4.506 4.740 -0.000 0.000 0.195 97 N C 1.547 177.044 175.510 -0.021 0.000 1.028 97 N CA 1.725 54.706 53.050 -0.115 0.000 0.861 97 N CB -0.328 38.090 38.487 -0.115 0.000 1.029 97 N HN 0.338 nan 8.380 nan 0.000 0.428 98 A N 1.375 124.216 122.820 0.035 0.000 1.854 98 A HA -0.063 4.257 4.320 -0.000 0.000 0.214 98 A C 2.140 179.799 177.584 0.124 0.000 1.192 98 A CA 0.941 53.057 52.037 0.131 0.000 0.611 98 A CB -0.475 18.697 19.000 0.287 0.000 0.832 98 A HN 0.078 nan 8.150 nan 0.000 0.442 99 I N 0.458 121.104 120.570 0.127 0.000 2.315 99 I HA -0.262 3.908 4.170 -0.000 0.000 0.251 99 I C 2.254 178.428 176.117 0.095 0.000 1.125 99 I CA 0.802 62.175 61.300 0.122 0.000 1.392 99 I CB -0.872 37.069 38.000 -0.098 0.000 1.065 99 I HN 0.321 nan 8.210 nan 0.000 0.424 100 I N 0.059 120.633 120.570 0.007 0.000 2.133 100 I HA -0.271 3.898 4.170 -0.000 0.000 0.238 100 I C 2.451 178.605 176.117 0.062 0.000 1.074 100 I CA 1.330 62.632 61.300 0.002 0.000 1.342 100 I CB -0.463 37.513 38.000 -0.040 0.000 1.053 100 I HN 0.222 nan 8.210 nan 0.000 0.404 101 E N 0.420 120.653 120.200 0.054 0.000 2.070 101 E HA -0.292 4.057 4.350 -0.000 0.000 0.197 101 E C 2.086 178.714 176.600 0.046 0.000 1.004 101 E CA 1.677 58.115 56.400 0.063 0.000 0.805 101 E CB -0.276 29.483 29.700 0.098 0.000 0.744 101 E HN 0.432 nan 8.360 nan 0.000 0.451 102 F N -0.074 119.748 119.950 -0.214 0.000 2.333 102 F HA -0.216 4.311 4.527 -0.001 0.000 0.300 102 F C 1.975 177.727 175.800 -0.079 0.000 1.083 102 F CA 1.067 58.807 58.000 -0.433 0.000 1.395 102 F CB 0.020 38.456 39.000 -0.939 0.000 1.056 102 F HN 0.025 nan 8.300 nan 0.000 0.529 103 Y N 0.712 120.991 120.300 -0.034 0.000 2.231 103 Y HA -0.106 4.443 4.550 -0.001 0.000 0.294 103 Y C 2.814 178.665 175.900 -0.081 0.000 1.120 103 Y CA 1.851 59.921 58.100 -0.049 0.000 1.141 103 Y CB -0.806 37.631 38.460 -0.037 0.000 1.022 103 Y HN 0.090 nan 8.280 nan 0.000 0.523 104 T N -1.809 112.782 114.554 0.063 0.000 3.139 104 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 104 T C 1.385 176.141 174.700 0.093 0.000 1.164 104 T CA 1.575 63.663 62.100 -0.021 0.000 1.075 104 T CB -0.360 68.499 68.868 -0.015 0.000 0.904 104 T HN 0.682 nan 8.240 nan 0.000 0.540 105 E N -0.796 119.357 120.200 -0.078 0.000 2.330 105 E HA 0.093 4.443 4.350 -0.000 0.000 0.200 105 E C 0.634 176.904 176.600 -0.550 0.000 0.922 105 E CA -0.182 56.037 56.400 -0.303 0.000 0.935 105 E CB 0.250 29.698 29.700 -0.419 0.000 0.917 105 E HN 0.670 nan 8.360 nan 0.000 0.491 106 Y N -0.294 119.765 120.300 -0.401 0.000 2.584 106 Y HA 0.118 4.668 4.550 -0.000 0.000 0.254 106 Y C 0.814 176.490 175.900 -0.373 0.000 1.177 106 Y CA -0.465 57.370 58.100 -0.442 0.000 1.216 106 Y CB 0.316 38.370 38.460 -0.677 0.000 1.172 106 Y HN 0.242 nan 8.280 nan 0.000 0.529 107 Y N -0.886 119.125 120.300 -0.481 0.000 2.373 107 Y HA 0.045 4.594 4.550 -0.001 0.000 0.293 107 Y C 1.955 177.710 175.900 -0.241 0.000 1.129 107 Y CA 0.290 58.082 58.100 -0.514 0.000 1.226 107 Y CB -0.578 37.456 38.460 -0.709 0.000 1.000 107 Y HN -0.144 nan 8.280 nan 0.000 0.549 108 K N 1.596 121.504 120.400 -0.821 0.000 2.009 108 K HA -0.099 4.221 4.320 -0.000 0.000 0.210 108 K C 0.816 177.229 176.600 -0.312 0.000 1.049 108 K CA 1.542 57.436 56.287 -0.656 0.000 0.929 108 K CB -0.736 31.417 32.500 -0.577 0.000 0.714 108 K HN 0.506 nan 8.250 nan 0.000 0.440 109 T N -0.939 113.483 114.554 -0.219 0.000 2.870 109 T HA 0.049 4.398 4.350 -0.000 0.000 0.300 109 T C 0.806 175.462 174.700 -0.074 0.000 0.989 109 T CA -0.299 61.739 62.100 -0.105 0.000 1.139 109 T CB 1.088 69.940 68.868 -0.026 0.000 0.920 109 T HN 0.250 nan 8.240 nan 0.000 0.537 110 N N 2.689 121.359 118.700 -0.050 0.000 2.270 110 N HA -0.125 4.614 4.740 -0.000 0.000 0.181 110 N C 2.091 177.597 175.510 -0.006 0.000 1.016 110 N CA 1.553 54.587 53.050 -0.026 0.000 0.870 110 N CB -0.341 38.135 38.487 -0.017 0.000 0.979 110 N HN 0.696 nan 8.380 nan 0.000 0.431 111 S N -0.165 115.535 115.700 -0.001 0.000 2.369 111 S HA -0.169 4.301 4.470 -0.000 0.000 0.225 111 S C 1.750 176.358 174.600 0.013 0.000 1.043 111 S CA 1.640 59.846 58.200 0.010 0.000 1.074 111 S CB -0.424 62.785 63.200 0.014 0.000 0.962 111 S HN 0.332 nan 8.310 nan 0.000 0.433 112 I N 2.030 122.602 120.570 0.004 0.000 2.315 112 I HA -0.037 4.133 4.170 -0.000 0.000 0.248 112 I C 2.230 178.362 176.117 0.025 0.000 1.117 112 I CA 1.176 62.479 61.300 0.005 0.000 1.404 112 I CB -0.841 37.126 38.000 -0.054 0.000 1.071 112 I HN 0.331 nan 8.210 nan 0.000 0.419 113 N N 0.503 119.204 118.700 0.002 0.000 2.272 113 N HA -0.200 4.540 4.740 -0.000 0.000 0.185 113 N C 1.715 177.266 175.510 0.070 0.000 1.014 113 N CA 1.145 54.211 53.050 0.028 0.000 0.870 113 N CB 0.039 38.533 38.487 0.012 0.000 0.975 113 N HN 0.412 nan 8.380 nan 0.000 0.433 114 E N 0.074 120.305 120.200 0.051 0.000 2.017 114 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 114 E C 1.756 178.395 176.600 0.065 0.000 0.997 114 E CA 1.166 57.598 56.400 0.054 0.000 0.804 114 E CB 0.011 29.734 29.700 0.038 0.000 0.757 114 E HN 0.368 nan 8.360 nan 0.000 0.448 115 K N 0.173 120.610 120.400 0.062 0.000 2.097 115 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 115 K C 2.224 178.878 176.600 0.090 0.000 1.049 115 K CA 1.046 57.373 56.287 0.066 0.000 0.933 115 K CB -0.096 32.438 32.500 0.058 0.000 0.717 115 K HN 0.121 nan 8.250 nan 0.000 0.442 116 M N 1.304 120.978 119.600 0.123 0.000 2.126 116 M HA -0.192 4.288 4.480 -0.000 0.000 0.259 116 M C 1.774 178.174 176.300 0.167 0.000 1.073 116 M CA 1.877 57.285 55.300 0.181 0.000 1.103 116 M CB -1.310 31.440 32.600 0.251 0.000 1.284 116 M HN 0.115 nan 8.290 nan 0.000 0.420 117 N N 0.151 118.952 118.700 0.168 0.000 2.272 117 N HA -0.166 4.573 4.740 -0.000 0.000 0.185 117 N C 1.587 177.162 175.510 0.108 0.000 1.014 117 N CA 1.140 54.276 53.050 0.142 0.000 0.870 117 N CB -0.210 38.354 38.487 0.128 0.000 0.975 117 N HN 0.312 nan 8.380 nan 0.000 0.433 118 K N 0.692 121.147 120.400 0.091 0.000 2.009 118 K HA -0.067 4.252 4.320 -0.000 0.000 0.210 118 K C 1.651 178.296 176.600 0.075 0.000 1.049 118 K CA 1.031 57.361 56.287 0.071 0.000 0.929 118 K CB -0.121 32.414 32.500 0.059 0.000 0.714 118 K HN 0.147 nan 8.250 nan 0.000 0.440 119 L N 0.557 121.827 121.223 0.078 0.000 2.141 119 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 119 L C 2.548 179.481 176.870 0.104 0.000 1.094 119 L CA 1.131 56.014 54.840 0.072 0.000 0.763 119 L CB -0.403 41.689 42.059 0.055 0.000 0.908 119 L HN 0.406 nan 8.230 nan 0.000 0.437 120 E N 0.484 120.760 120.200 0.126 0.000 2.110 120 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 120 E C 1.786 178.528 176.600 0.237 0.000 0.988 120 E CA 1.113 57.629 56.400 0.194 0.000 0.804 120 E CB 0.146 29.940 29.700 0.157 0.000 0.745 120 E HN 0.481 nan 8.360 nan 0.000 0.458 121 N N 0.526 119.311 118.700 0.141 0.000 2.331 121 N HA -0.096 4.644 4.740 -0.000 0.000 0.180 121 N C 1.499 177.064 175.510 0.091 0.000 1.019 121 N CA 0.789 53.897 53.050 0.097 0.000 0.881 121 N CB 0.033 38.555 38.487 0.058 0.000 0.972 121 N HN 0.232 nan 8.380 nan 0.000 0.435 122 K N 0.303 120.763 120.400 0.101 0.000 2.031 122 K HA -0.131 4.189 4.320 -0.000 0.000 0.205 122 K C 1.962 178.623 176.600 0.102 0.000 1.049 122 K CA 0.792 57.127 56.287 0.081 0.000 0.939 122 K CB -0.440 32.099 32.500 0.065 0.000 0.717 122 K HN 0.215 nan 8.250 nan 0.000 0.438 123 Y N 1.629 121.918 120.300 -0.018 0.000 2.384 123 Y HA -0.181 4.369 4.550 -0.001 0.000 0.289 123 Y C 1.561 177.527 175.900 0.110 0.000 1.152 123 Y CA 1.095 59.172 58.100 -0.037 0.000 1.258 123 Y CB 0.065 38.425 38.460 -0.167 0.000 0.979 123 Y HN -0.052 nan 8.280 nan 0.000 0.549 124 I N -0.306 120.217 120.570 -0.077 0.000 3.081 124 I HA -0.078 4.092 4.170 -0.000 0.000 0.274 124 I C 1.966 178.130 176.117 0.078 0.000 1.178 124 I CA 0.947 62.205 61.300 -0.069 0.000 1.460 124 I CB -1.165 36.831 38.000 -0.006 0.000 1.137 124 I HN 0.187 nan 8.210 nan 0.000 0.443 125 D N 2.185 122.623 120.400 0.064 0.000 2.157 125 D HA -0.244 4.396 4.640 -0.000 0.000 0.191 125 D C 2.156 178.505 176.300 0.082 0.000 1.004 125 D CA 2.065 56.126 54.000 0.101 0.000 0.854 125 D CB 0.207 41.048 40.800 0.068 0.000 0.936 125 D HN 0.266 nan 8.370 nan 0.000 0.446 126 A N -0.731 122.045 122.820 -0.075 0.000 1.884 126 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 126 A C 2.343 179.716 177.584 -0.352 0.000 1.197 126 A CA 1.978 53.828 52.037 -0.313 0.000 0.637 126 A CB -1.399 17.132 19.000 -0.782 0.000 0.827 126 A HN 0.468 nan 8.150 nan 0.000 0.450 127 Y N -1.449 118.729 120.300 -0.203 0.000 2.242 127 Y HA -0.164 4.385 4.550 -0.000 0.000 0.291 127 Y C 2.488 178.481 175.900 0.156 0.000 1.137 127 Y CA 1.723 59.778 58.100 -0.076 0.000 1.181 127 Y CB -0.730 37.818 38.460 0.146 0.000 0.989 127 Y HN 0.624 nan 8.280 nan 0.000 0.527 128 H N -0.255 118.981 119.070 0.276 0.000 2.319 128 H HA -0.164 4.392 4.556 -0.001 0.000 0.299 128 H C 2.145 177.598 175.328 0.209 0.000 1.092 128 H CA 2.038 58.248 56.048 0.269 0.000 1.302 128 H CB -0.455 29.404 29.762 0.162 0.000 1.373 128 H HN 0.082 nan 8.280 nan 0.000 0.497 129 V N 0.792 120.764 119.914 0.097 0.000 2.233 129 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 129 V C 2.541 178.651 176.094 0.028 0.000 1.050 129 V CA 1.836 64.148 62.300 0.021 0.000 1.010 129 V CB -0.593 31.255 31.823 0.043 0.000 0.637 129 V HN 0.414 nan 8.190 nan 0.000 0.444 130 I N -0.343 120.242 120.570 0.025 0.000 2.091 130 I HA -0.248 3.921 4.170 -0.000 0.000 0.239 130 I C 2.440 178.683 176.117 0.211 0.000 1.061 130 I CA 2.104 63.432 61.300 0.047 0.000 1.317 130 I CB -1.476 36.462 38.000 -0.102 0.000 1.031 130 I HN 0.241 nan 8.210 nan 0.000 0.401 131 F N 1.119 121.238 119.950 0.282 0.000 2.161 131 F HA -0.183 4.344 4.527 -0.001 0.000 0.300 131 F C 2.584 178.586 175.800 0.336 0.000 1.089 131 F CA 1.414 59.620 58.000 0.344 0.000 1.282 131 F CB -0.881 38.151 39.000 0.055 0.000 1.010 131 F HN 0.092 nan 8.300 nan 0.000 0.485 132 K N 0.350 120.890 120.400 0.235 0.000 1.985 132 K HA -0.174 4.146 4.320 -0.000 0.000 0.210 132 K C 2.123 178.773 176.600 0.083 0.000 1.047 132 K CA 1.575 57.897 56.287 0.058 0.000 0.932 132 K CB -0.049 32.356 32.500 -0.159 0.000 0.716 132 K HN 0.033 nan 8.250 nan 0.000 0.439 133 E N -0.128 120.105 120.200 0.055 0.000 2.085 133 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 133 E C 2.082 178.628 176.600 -0.090 0.000 0.994 133 E CA 1.432 57.826 56.400 -0.011 0.000 0.801 133 E CB -0.643 29.047 29.700 -0.016 0.000 0.743 133 E HN 0.571 nan 8.360 nan 0.000 0.453 134 G N 1.640 110.398 108.800 -0.070 0.000 2.485 134 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.221 134 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.221 134 G C 1.587 176.079 174.900 -0.679 0.000 1.115 134 G CA 0.855 45.518 45.100 -0.729 0.000 0.751 134 G HN 0.170 nan 8.290 nan 0.000 0.567 135 N N 0.119 118.773 118.700 -0.077 0.000 2.135 135 N HA 0.048 4.788 4.740 -0.000 0.000 0.186 135 N C 2.345 177.814 175.510 -0.069 0.000 1.027 135 N CA 0.537 53.593 53.050 0.010 0.000 0.849 135 N CB -0.277 38.295 38.487 0.141 0.000 1.002 135 N HN 0.302 nan 8.380 nan 0.000 0.425 136 L N 0.615 121.799 121.223 -0.065 0.000 1.988 136 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 136 L C 0.739 177.547 176.870 -0.104 0.000 1.071 136 L CA 1.019 55.820 54.840 -0.065 0.000 0.744 136 L CB -0.556 41.474 42.059 -0.048 0.000 0.893 136 L HN 0.066 nan 8.230 nan 0.000 0.433 137 N N 0.830 119.441 118.700 -0.149 0.000 2.601 137 N HA 0.037 4.777 4.740 -0.000 0.000 0.201 137 N C 0.763 176.147 175.510 -0.208 0.000 1.355 137 N CA 0.708 53.657 53.050 -0.167 0.000 0.880 137 N CB -0.492 37.885 38.487 -0.183 0.000 1.071 137 N HN 0.398 nan 8.380 nan 0.000 0.454 138 G N 0.540 109.224 108.800 -0.193 0.000 2.412 138 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.297 138 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.297 138 G C 0.643 175.396 174.900 -0.245 0.000 0.965 138 G CA 0.397 45.391 45.100 -0.178 0.000 1.134 138 G HN 0.502 nan 8.290 nan 0.000 0.511 139 E N -1.929 117.983 120.200 -0.479 0.000 2.431 139 E HA 0.265 4.615 4.350 -0.000 0.000 0.200 139 E C 0.705 177.121 176.600 -0.307 0.000 0.995 139 E CA 0.781 56.837 56.400 -0.574 0.000 0.915 139 E CB 0.445 29.465 29.700 -1.134 0.000 0.930 139 E HN 0.855 nan 8.360 nan 0.000 0.496 140 W N -1.514 119.784 121.300 -0.002 0.000 2.946 140 W HA 0.415 5.075 4.660 -0.000 0.000 0.364 140 W C -1.228 175.278 176.519 -0.023 0.000 1.134 140 W CA -0.994 56.339 57.345 -0.019 0.000 1.140 140 W CB 0.400 29.843 29.460 -0.027 0.000 1.463 140 W HN -0.359 nan 8.180 nan 0.000 0.564 141 S N 1.285 117.165 115.700 0.301 0.000 2.653 141 S HA 0.637 5.106 4.470 -0.000 0.000 0.272 141 S C -1.205 173.455 174.600 0.101 0.000 1.221 141 S CA -0.475 57.827 58.200 0.170 0.000 1.149 141 S CB -0.403 62.844 63.200 0.078 0.000 1.029 141 S HN 0.409 nan 8.310 nan 0.000 0.481 142 I N 5.262 125.900 120.570 0.114 0.000 2.328 142 I HA 0.300 4.470 4.170 -0.000 0.000 0.287 142 I C 1.157 177.272 176.117 -0.003 0.000 1.012 142 I CA -0.427 60.859 61.300 -0.023 0.000 1.195 142 I CB 1.260 39.191 38.000 -0.116 0.000 1.350 142 I HN 0.659 nan 8.210 nan 0.000 0.464 143 N N 3.463 122.148 118.700 -0.025 0.000 2.051 143 N HA -0.142 4.597 4.740 -0.000 0.000 0.192 143 N C 0.419 175.927 175.510 -0.003 0.000 1.049 143 N CA 0.862 53.907 53.050 -0.007 0.000 0.845 143 N CB 0.129 38.607 38.487 -0.015 0.000 1.031 143 N HN 0.543 nan 8.380 nan 0.000 0.425 144 D N 0.961 121.344 120.400 -0.027 0.000 2.524 144 D HA 0.130 4.769 4.640 -0.000 0.000 0.222 144 D C 0.857 177.143 176.300 -0.023 0.000 1.142 144 D CA -0.206 53.786 54.000 -0.013 0.000 0.973 144 D CB 0.802 41.589 40.800 -0.022 0.000 1.025 144 D HN -0.110 nan 8.370 nan 0.000 0.519 145 V N 3.648 123.583 119.914 0.035 0.000 2.287 145 V HA -0.303 3.816 4.120 -0.000 0.000 0.248 145 V C 1.876 178.054 176.094 0.139 0.000 1.053 145 V CA 1.707 64.049 62.300 0.072 0.000 1.027 145 V CB -0.578 31.356 31.823 0.184 0.000 0.646 145 V HN 0.490 nan 8.190 nan 0.000 0.447 146 N N 0.623 119.413 118.700 0.149 0.000 2.137 146 N HA -0.167 4.573 4.740 -0.000 0.000 0.190 146 N C 1.767 177.290 175.510 0.021 0.000 1.017 146 N CA 1.605 54.688 53.050 0.054 0.000 0.859 146 N CB -0.426 38.050 38.487 -0.020 0.000 1.002 146 N HN 0.535 nan 8.380 nan 0.000 0.428 147 A N 0.356 123.173 122.820 -0.005 0.000 1.840 147 A HA -0.034 4.286 4.320 -0.000 0.000 0.214 147 A C 2.353 179.905 177.584 -0.053 0.000 1.198 147 A CA 1.120 53.142 52.037 -0.026 0.000 0.608 147 A CB -0.891 18.090 19.000 -0.033 0.000 0.839 147 A HN 0.081 nan 8.150 nan 0.000 0.443 148 V N 0.549 120.384 119.914 -0.131 0.000 2.324 148 V HA -0.281 3.839 4.120 -0.000 0.000 0.250 148 V C 2.801 178.784 176.094 -0.185 0.000 1.060 148 V CA 2.445 64.601 62.300 -0.241 0.000 1.042 148 V CB -1.039 30.414 31.823 -0.617 0.000 0.650 148 V HN 0.565 nan 8.190 nan 0.000 0.450 149 S N -0.653 115.007 115.700 -0.066 0.000 2.359 149 S HA -0.294 4.176 4.470 -0.000 0.000 0.224 149 S C 2.018 176.621 174.600 0.006 0.000 1.035 149 S CA 2.035 60.346 58.200 0.185 0.000 1.018 149 S CB -0.339 63.061 63.200 0.332 0.000 0.876 149 S HN 0.593 nan 8.310 nan 0.000 0.448 150 K N 0.871 121.265 120.400 -0.010 0.000 2.026 150 K HA -0.043 4.277 4.320 -0.000 0.000 0.208 150 K C 1.975 178.534 176.600 -0.069 0.000 1.048 150 K CA 1.320 57.586 56.287 -0.034 0.000 0.929 150 K CB -0.300 32.198 32.500 -0.003 0.000 0.713 150 K HN 0.315 nan 8.250 nan 0.000 0.439 151 I N 0.669 121.208 120.570 -0.051 0.000 2.142 151 I HA -0.295 3.875 4.170 -0.000 0.000 0.240 151 I C 2.473 178.494 176.117 -0.160 0.000 1.078 151 I CA 1.239 62.512 61.300 -0.045 0.000 1.343 151 I CB -0.552 37.476 38.000 0.047 0.000 1.046 151 I HN 0.229 nan 8.210 nan 0.000 0.405 152 A N 1.133 123.821 122.820 -0.221 0.000 1.859 152 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 152 A C 2.595 179.825 177.584 -0.589 0.000 1.198 152 A CA 2.579 54.364 52.037 -0.420 0.000 0.629 152 A CB -1.224 17.698 19.000 -0.130 0.000 0.830 152 A HN 0.455 nan 8.150 nan 0.000 0.446 153 A N 0.174 122.535 122.820 -0.765 0.000 1.869 153 A HA -0.312 4.007 4.320 -0.000 0.000 0.218 153 A C 1.905 179.426 177.584 -0.105 0.000 1.203 153 A CA 2.212 53.927 52.037 -0.535 0.000 0.638 153 A CB -1.185 17.522 19.000 -0.488 0.000 0.831 153 A HN 0.754 nan 8.150 nan 0.000 0.450 154 N N -0.085 118.585 118.700 -0.050 0.000 2.166 154 N HA -0.001 4.738 4.740 -0.000 0.000 0.186 154 N C 1.907 177.395 175.510 -0.037 0.000 1.019 154 N CA 1.054 54.126 53.050 0.036 0.000 0.856 154 N CB -0.267 38.238 38.487 0.031 0.000 0.993 154 N HN 0.534 nan 8.380 nan 0.000 0.426 155 A N 0.792 123.525 122.820 -0.145 0.000 1.877 155 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 155 A C 2.397 179.762 177.584 -0.364 0.000 1.186 155 A CA 1.199 53.083 52.037 -0.254 0.000 0.620 155 A CB -0.848 17.960 19.000 -0.320 0.000 0.822 155 A HN 0.089 nan 8.150 nan 0.000 0.443 156 V N 1.068 120.782 119.914 -0.332 0.000 2.237 156 V HA -0.274 3.846 4.120 -0.000 0.000 0.245 156 V C 2.533 178.589 176.094 -0.063 0.000 1.046 156 V CA 2.252 64.401 62.300 -0.252 0.000 1.007 156 V CB -1.069 30.731 31.823 -0.039 0.000 0.638 156 V HN 0.697 nan 8.190 nan 0.000 0.445 157 N N 0.980 119.758 118.700 0.130 0.000 2.137 157 N HA -0.168 4.572 4.740 -0.000 0.000 0.190 157 N C 1.832 177.362 175.510 0.033 0.000 1.017 157 N CA 1.921 55.104 53.050 0.223 0.000 0.859 157 N CB -0.632 38.019 38.487 0.273 0.000 1.002 157 N HN 0.489 nan 8.380 nan 0.000 0.428 158 G N 0.682 109.501 108.800 0.031 0.000 2.421 158 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.216 158 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.216 158 G C 1.773 176.748 174.900 0.125 0.000 1.171 158 G CA 0.766 45.955 45.100 0.148 0.000 0.775 158 G HN 0.395 nan 8.290 nan 0.000 0.543 159 I N 0.429 120.967 120.570 -0.054 0.000 2.315 159 I HA -0.133 4.037 4.170 -0.000 0.000 0.248 159 I C 2.714 178.794 176.117 -0.061 0.000 1.117 159 I CA 0.367 61.618 61.300 -0.081 0.000 1.404 159 I CB -0.149 37.713 38.000 -0.231 0.000 1.071 159 I HN 0.032 nan 8.210 nan 0.000 0.419 160 V N 0.540 120.399 119.914 -0.092 0.000 2.307 160 V HA -0.235 3.885 4.120 -0.000 0.000 0.245 160 V C 2.494 178.546 176.094 -0.070 0.000 1.045 160 V CA 2.446 64.686 62.300 -0.100 0.000 1.024 160 V CB -1.117 30.627 31.823 -0.131 0.000 0.651 160 V HN 0.624 nan 8.190 nan 0.000 0.449 161 T N -3.298 111.146 114.554 -0.183 0.000 3.129 161 T HA 0.115 4.465 4.350 -0.000 0.000 0.251 161 T C 0.802 175.207 174.700 -0.492 0.000 1.117 161 T CA 0.367 62.255 62.100 -0.353 0.000 1.034 161 T CB -0.427 68.113 68.868 -0.547 0.000 0.968 161 T HN 0.384 nan 8.240 nan 0.000 0.526 162 F N 2.472 122.412 119.950 -0.016 0.000 2.850 162 F HA 0.327 4.854 4.527 -0.000 0.000 0.306 162 F C 1.221 177.019 175.800 -0.004 0.000 1.162 162 F CA -0.674 57.313 58.000 -0.021 0.000 1.327 162 F CB 0.786 39.763 39.000 -0.039 0.000 0.953 162 F HN 0.344 nan 8.300 nan 0.000 0.507 163 T N -6.258 108.374 114.554 0.130 0.000 3.684 163 T HA 0.050 4.400 4.350 -0.000 0.000 0.317 163 T C 0.986 175.732 174.700 0.076 0.000 0.922 163 T CA -0.169 61.984 62.100 0.087 0.000 0.999 163 T CB -0.795 68.099 68.868 0.044 0.000 1.204 163 T HN 0.122 nan 8.240 nan 0.000 0.534 164 H N 2.870 121.921 119.070 -0.032 0.000 2.400 164 H HA -0.162 4.393 4.556 -0.001 0.000 0.295 164 H C 2.287 177.594 175.328 -0.035 0.000 1.118 164 H CA 2.785 58.802 56.048 -0.051 0.000 1.256 164 H CB 0.310 30.037 29.762 -0.058 0.000 1.365 164 H HN 0.710 nan 8.280 nan 0.000 0.502 165 E N 1.276 121.518 120.200 0.069 0.000 2.016 165 E HA -0.124 4.226 4.350 -0.000 0.000 0.190 165 E C 0.796 177.386 176.600 -0.017 0.000 0.985 165 E CA 0.470 56.880 56.400 0.017 0.000 0.802 165 E CB -0.658 29.065 29.700 0.039 0.000 0.762 165 E HN 0.715 nan 8.360 nan 0.000 0.448 166 Q N 1.634 121.431 119.800 -0.005 0.000 2.730 166 Q HA -0.097 4.243 4.340 -0.000 0.000 0.255 166 Q C 0.114 176.096 176.000 -0.029 0.000 1.155 166 Q CA 0.132 55.928 55.803 -0.012 0.000 1.035 166 Q CB -0.324 28.414 28.738 -0.000 0.000 1.335 166 Q HN 0.277 nan 8.270 nan 0.000 0.556 167 N N -0.110 118.578 118.700 -0.021 0.000 2.434 167 N HA -0.075 4.664 4.740 -0.000 0.000 0.268 167 N C 0.727 176.218 175.510 -0.032 0.000 1.256 167 N CA -0.327 52.708 53.050 -0.025 0.000 0.914 167 N CB 0.280 38.759 38.487 -0.014 0.000 1.088 167 N HN 0.539 nan 8.380 nan 0.000 0.478 168 I N 4.322 124.865 120.570 -0.046 0.000 2.381 168 I HA -0.344 3.826 4.170 -0.000 0.000 0.255 168 I C 1.809 177.906 176.117 -0.034 0.000 1.140 168 I CA 1.183 62.451 61.300 -0.053 0.000 1.404 168 I CB -0.283 37.680 38.000 -0.061 0.000 1.075 168 I HN 0.685 nan 8.210 nan 0.000 0.433 169 N N 0.058 118.745 118.700 -0.021 0.000 2.142 169 N HA -0.140 4.599 4.740 -0.000 0.000 0.186 169 N C 1.797 177.307 175.510 -0.001 0.000 1.023 169 N CA 1.022 54.067 53.050 -0.008 0.000 0.852 169 N CB -0.184 38.301 38.487 -0.003 0.000 0.998 169 N HN 0.378 nan 8.380 nan 0.000 0.424 170 E N 0.924 121.123 120.200 -0.002 0.000 2.107 170 E HA -0.050 4.300 4.350 -0.000 0.000 0.191 170 E C 2.046 178.649 176.600 0.005 0.000 0.982 170 E CA 0.487 56.891 56.400 0.007 0.000 0.809 170 E CB -0.039 29.665 29.700 0.006 0.000 0.756 170 E HN 0.300 nan 8.360 nan 0.000 0.459 171 R N 0.443 120.937 120.500 -0.011 0.000 2.080 171 R HA -0.086 4.254 4.340 -0.000 0.000 0.236 171 R C 2.537 178.829 176.300 -0.014 0.000 1.137 171 R CA 1.362 57.449 56.100 -0.021 0.000 0.943 171 R CB -0.395 29.876 30.300 -0.049 0.000 0.846 171 R HN 0.159 nan 8.270 nan 0.000 0.431 172 I N 0.701 121.263 120.570 -0.012 0.000 2.286 172 I HA -0.302 3.868 4.170 -0.000 0.000 0.248 172 I C 2.527 178.667 176.117 0.040 0.000 1.115 172 I CA 1.259 62.562 61.300 0.005 0.000 1.392 172 I CB -0.246 37.758 38.000 0.006 0.000 1.065 172 I HN 0.190 nan 8.210 nan 0.000 0.418 173 K N 1.451 121.875 120.400 0.039 0.000 2.025 173 K HA -0.145 4.174 4.320 -0.000 0.000 0.207 173 K C 2.188 178.833 176.600 0.075 0.000 1.049 173 K CA 1.304 57.626 56.287 0.058 0.000 0.933 173 K CB -0.039 32.487 32.500 0.044 0.000 0.714 173 K HN 0.236 nan 8.250 nan 0.000 0.438 174 L N 0.531 121.790 121.223 0.060 0.000 2.056 174 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 174 L C 2.688 179.622 176.870 0.107 0.000 1.078 174 L CA 0.833 55.718 54.840 0.075 0.000 0.749 174 L CB -0.331 41.757 42.059 0.048 0.000 0.901 174 L HN 0.329 nan 8.230 nan 0.000 0.433 175 M N 0.549 120.193 119.600 0.073 0.000 2.065 175 M HA -0.256 4.224 4.480 -0.000 0.000 0.259 175 M C 1.783 178.181 176.300 0.162 0.000 1.069 175 M CA 2.023 57.374 55.300 0.085 0.000 1.110 175 M CB -0.740 31.866 32.600 0.010 0.000 1.328 175 M HN 0.170 nan 8.290 nan 0.000 0.405 176 N N -0.732 118.059 118.700 0.152 0.000 2.166 176 N HA -0.178 4.562 4.740 -0.000 0.000 0.186 176 N C 1.665 177.306 175.510 0.218 0.000 1.019 176 N CA 0.883 54.067 53.050 0.224 0.000 0.856 176 N CB -0.141 38.503 38.487 0.262 0.000 0.993 176 N HN 0.177 nan 8.380 nan 0.000 0.426 177 K N 0.990 121.500 120.400 0.184 0.000 2.063 177 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 177 K C 1.744 178.435 176.600 0.152 0.000 1.048 177 K CA 1.066 57.451 56.287 0.163 0.000 0.928 177 K CB -0.598 31.986 32.500 0.140 0.000 0.713 177 K HN 0.175 nan 8.250 nan 0.000 0.442 178 F N 1.614 121.598 119.950 0.055 0.000 2.031 178 F HA -0.217 4.309 4.527 -0.001 0.000 0.295 178 F C 2.200 178.043 175.800 0.072 0.000 1.133 178 F CA 2.050 60.082 58.000 0.053 0.000 1.188 178 F CB -0.766 38.235 39.000 0.002 0.000 0.974 178 F HN -0.034 nan 8.300 nan 0.000 0.473 179 S N 0.253 115.849 115.700 -0.173 0.000 2.407 179 S HA -0.359 4.111 4.470 -0.000 0.000 0.235 179 S C 1.949 176.344 174.600 -0.342 0.000 1.036 179 S CA 1.645 59.620 58.200 -0.375 0.000 1.013 179 S CB -0.682 62.079 63.200 -0.732 0.000 0.820 179 S HN 0.653 nan 8.310 nan 0.000 0.476 180 Q N 0.683 120.389 119.800 -0.156 0.000 1.941 180 Q HA -0.123 4.217 4.340 -0.000 0.000 0.201 180 Q C 2.071 178.075 176.000 0.008 0.000 0.982 180 Q CA 1.450 57.303 55.803 0.085 0.000 0.839 180 Q CB -0.224 28.646 28.738 0.220 0.000 0.904 180 Q HN 0.385 nan 8.270 nan 0.000 0.427 181 I N 0.853 121.410 120.570 -0.023 0.000 2.113 181 I HA -0.320 3.849 4.170 -0.000 0.000 0.242 181 I C 2.391 178.452 176.117 -0.093 0.000 1.057 181 I CA 1.561 62.838 61.300 -0.038 0.000 1.314 181 I CB -1.739 36.252 38.000 -0.015 0.000 1.022 181 I HN 0.313 nan 8.210 nan 0.000 0.408 182 F N 1.472 121.188 119.950 -0.389 0.000 2.043 182 F HA -0.244 4.282 4.527 -0.001 0.000 0.297 182 F C 2.545 178.191 175.800 -0.257 0.000 1.121 182 F CA 1.749 59.523 58.000 -0.376 0.000 1.199 182 F CB -0.604 38.050 39.000 -0.577 0.000 0.968 182 F HN -0.081 nan 8.300 nan 0.000 0.478 183 L N -0.114 120.991 121.223 -0.197 0.000 2.012 183 L HA -0.286 4.053 4.340 -0.000 0.000 0.210 183 L C 2.039 178.806 176.870 -0.171 0.000 1.073 183 L CA 1.541 56.227 54.840 -0.256 0.000 0.748 183 L CB -0.932 41.108 42.059 -0.032 0.000 0.891 183 L HN 0.163 nan 8.230 nan 0.000 0.431 184 N N 0.311 118.969 118.700 -0.069 0.000 2.651 184 N HA -0.109 4.631 4.740 -0.000 0.000 0.193 184 N C 1.492 176.941 175.510 -0.101 0.000 1.149 184 N CA 1.130 54.158 53.050 -0.038 0.000 0.933 184 N CB 0.076 38.567 38.487 0.007 0.000 0.974 184 N HN 0.425 nan 8.380 nan 0.000 0.448 185 G N -0.299 108.373 108.800 -0.213 0.000 2.709 185 G HA2 0.073 4.032 3.960 -0.000 0.000 0.208 185 G HA3 0.073 4.032 3.960 -0.000 0.000 0.208 185 G C 1.653 176.376 174.900 -0.295 0.000 1.129 185 G CA -0.243 44.711 45.100 -0.244 0.000 0.793 185 G HN 0.117 nan 8.290 nan 0.000 0.524 186 L N 0.933 121.921 121.223 -0.393 0.000 1.943 186 L HA -0.029 4.311 4.340 -0.000 0.000 0.215 186 L C 1.893 178.654 176.870 -0.181 0.000 1.074 186 L CA 0.851 55.462 54.840 -0.380 0.000 0.759 186 L CB -0.853 40.901 42.059 -0.510 0.000 0.888 186 L HN 0.119 nan 8.230 nan 0.000 0.433 187 S N 0.000 115.660 115.700 -0.066 0.000 2.498 187 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 187 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 187 S CB 0.000 63.251 63.200 0.084 0.000 0.593 187 S HN 0.000 nan 8.310 nan 0.000 0.517