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 3br0_1_A DATA FIRST_RESID 2 DATA SEQUENCE NLKDKILGVA KELFIKNGYN ATTTGEIVKL SESSKGNLYY HFKTKENLFL DATA SEQUENCE EILNIEESKW QEQWKSEQIK AKTNREKFYL YNELSLTTEY YYPLQNAIIE DATA SEQUENCE FYTEYYKTNS INEKMNKLQN KYIDAYHVIF KEGNLNGEWS INDVNAVSKI DATA SEQUENCE AANAVNGIVT FTHEQNINER IKLMNKFSQI FLNGLS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.513 175.510 0.004 0.000 1.280 2 N CA 0.000 53.058 53.050 0.013 0.000 0.885 2 N CB 0.000 38.496 38.487 0.015 0.000 1.341 3 L N 2.289 123.510 121.223 -0.003 0.000 2.240 3 L HA 0.068 4.407 4.340 -0.001 0.000 0.211 3 L C 2.275 179.099 176.870 -0.076 0.000 1.106 3 L CA 1.259 56.091 54.840 -0.014 0.000 0.793 3 L CB -0.901 41.169 42.059 0.018 0.000 0.927 3 L HN 0.653 nan 8.230 nan 0.000 0.446 4 K N 0.324 120.625 120.400 -0.166 0.000 2.062 4 K HA -0.144 4.176 4.320 -0.001 0.000 0.205 4 K C 1.476 178.110 176.600 0.055 0.000 1.051 4 K CA 1.286 57.460 56.287 -0.188 0.000 0.941 4 K CB 0.248 32.577 32.500 -0.285 0.000 0.719 4 K HN 0.152 nan 8.250 nan 0.000 0.440 5 D N 0.610 121.027 120.400 0.028 0.000 2.178 5 D HA -0.131 4.508 4.640 -0.001 0.000 0.202 5 D C 1.693 178.010 176.300 0.028 0.000 0.974 5 D CA 0.992 55.017 54.000 0.042 0.000 0.841 5 D CB 0.036 40.854 40.800 0.030 0.000 0.953 5 D HN 0.124 nan 8.370 nan 0.000 0.478 6 K N 0.621 121.032 120.400 0.018 0.000 2.097 6 K HA 0.007 4.326 4.320 -0.001 0.000 0.205 6 K C 1.894 178.497 176.600 0.005 0.000 1.050 6 K CA 0.726 57.019 56.287 0.010 0.000 0.938 6 K CB -0.188 32.318 32.500 0.010 0.000 0.718 6 K HN 0.091 nan 8.250 nan 0.000 0.442 7 I N 0.337 120.920 120.570 0.023 0.000 2.353 7 I HA -0.231 3.939 4.170 -0.001 0.000 0.248 7 I C 1.985 178.070 176.117 -0.053 0.000 1.119 7 I CA 0.829 62.135 61.300 0.011 0.000 1.417 7 I CB -0.160 37.904 38.000 0.107 0.000 1.078 7 I HN 0.129 nan 8.210 nan 0.000 0.421 8 L N 0.418 121.621 121.223 -0.033 0.000 2.046 8 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 8 L C 2.645 179.498 176.870 -0.028 0.000 1.077 8 L CA 1.728 56.533 54.840 -0.058 0.000 0.747 8 L CB -1.063 40.996 42.059 -0.000 0.000 0.896 8 L HN 0.326 nan 8.230 nan 0.000 0.432 9 G N -0.868 107.923 108.800 -0.014 0.000 2.404 9 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.215 9 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.215 9 G C 1.590 176.470 174.900 -0.033 0.000 1.174 9 G CA 0.722 45.816 45.100 -0.010 0.000 0.780 9 G HN 0.165 nan 8.290 nan 0.000 0.537 10 V N 1.589 121.472 119.914 -0.052 0.000 2.358 10 V HA -0.099 4.021 4.120 -0.001 0.000 0.246 10 V C 3.340 179.339 176.094 -0.159 0.000 1.047 10 V CA 1.944 64.194 62.300 -0.084 0.000 1.035 10 V CB -0.776 31.003 31.823 -0.073 0.000 0.658 10 V HN 0.464 nan 8.190 nan 0.000 0.452 11 A N -0.191 122.511 122.820 -0.198 0.000 1.892 11 A HA -0.318 4.002 4.320 -0.001 0.000 0.218 11 A C 2.336 179.725 177.584 -0.324 0.000 1.188 11 A CA 2.434 54.229 52.037 -0.404 0.000 0.631 11 A CB -0.555 18.295 19.000 -0.250 0.000 0.822 11 A HN 0.533 nan 8.150 nan 0.000 0.447 12 K N -0.239 120.150 120.400 -0.018 0.000 2.009 12 K HA -0.233 4.086 4.320 -0.001 0.000 0.210 12 K C 1.961 178.589 176.600 0.047 0.000 1.049 12 K CA 1.911 58.267 56.287 0.115 0.000 0.929 12 K CB -0.268 32.275 32.500 0.071 0.000 0.714 12 K HN 0.636 nan 8.250 nan 0.000 0.440 13 E N 0.599 120.784 120.200 -0.025 0.000 2.097 13 E HA -0.217 4.133 4.350 -0.001 0.000 0.196 13 E C 2.152 178.720 176.600 -0.055 0.000 1.000 13 E CA 1.483 57.864 56.400 -0.032 0.000 0.804 13 E CB -0.106 29.568 29.700 -0.044 0.000 0.740 13 E HN 0.322 nan 8.360 nan 0.000 0.454 14 L N -0.250 120.886 121.223 -0.146 0.000 2.056 14 L HA -0.125 4.214 4.340 -0.001 0.000 0.207 14 L C 2.317 179.124 176.870 -0.105 0.000 1.078 14 L CA 1.045 55.772 54.840 -0.188 0.000 0.749 14 L CB -0.356 41.502 42.059 -0.334 0.000 0.901 14 L HN 0.156 nan 8.230 nan 0.000 0.433 15 F N -0.107 119.846 119.950 0.005 0.000 2.171 15 F HA -0.247 4.280 4.527 -0.000 0.000 0.300 15 F C 2.439 178.247 175.800 0.013 0.000 1.090 15 F CA 0.772 58.789 58.000 0.030 0.000 1.293 15 F CB -0.196 38.886 39.000 0.137 0.000 1.013 15 F HN -0.009 nan 8.300 nan 0.000 0.486 16 I N 0.074 120.740 120.570 0.161 0.000 2.163 16 I HA -0.291 3.878 4.170 -0.001 0.000 0.240 16 I C 2.487 178.624 176.117 0.033 0.000 1.081 16 I CA 1.320 62.653 61.300 0.055 0.000 1.353 16 I CB -0.374 37.632 38.000 0.010 0.000 1.054 16 I HN 0.029 nan 8.210 nan 0.000 0.407 17 K N 1.310 121.722 120.400 0.019 0.000 2.026 17 K HA -0.120 4.200 4.320 -0.001 0.000 0.208 17 K C 1.380 177.986 176.600 0.010 0.000 1.048 17 K CA 1.731 58.020 56.287 0.003 0.000 0.929 17 K CB -0.009 32.482 32.500 -0.016 0.000 0.713 17 K HN 0.231 nan 8.250 nan 0.000 0.439 18 N N -0.618 118.095 118.700 0.022 0.000 2.159 18 N HA 0.182 4.922 4.740 -0.001 0.000 0.217 18 N C -0.264 175.278 175.510 0.053 0.000 1.223 18 N CA 0.706 53.769 53.050 0.021 0.000 0.896 18 N CB 1.305 39.790 38.487 -0.002 0.000 1.064 18 N HN 0.345 nan 8.380 nan 0.000 0.518 19 G N 1.156 110.016 108.800 0.101 0.000 2.796 19 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.571 19 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.571 19 G C 0.231 175.251 174.900 0.201 0.000 1.370 19 G CA 0.038 45.213 45.100 0.125 0.000 0.856 19 G HN 0.223 nan 8.290 nan 0.000 0.538 20 Y N 0.863 121.148 120.300 -0.026 0.000 2.184 20 Y HA -0.022 4.528 4.550 -0.000 0.000 0.290 20 Y C 2.728 178.652 175.900 0.040 0.000 1.129 20 Y CA 2.528 60.540 58.100 -0.147 0.000 1.144 20 Y CB -0.317 37.818 38.460 -0.542 0.000 0.995 20 Y HN 0.629 nan 8.280 nan 0.000 0.513 21 N N 0.058 118.761 118.700 0.005 0.000 2.080 21 N HA -0.157 4.582 4.740 -0.001 0.000 0.189 21 N C 1.945 177.410 175.510 -0.075 0.000 1.036 21 N CA 1.294 54.318 53.050 -0.044 0.000 0.846 21 N CB -0.400 38.113 38.487 0.044 0.000 1.015 21 N HN 0.429 nan 8.380 nan 0.000 0.423 22 A N 0.285 123.089 122.820 -0.027 0.000 2.070 22 A HA -0.024 4.296 4.320 -0.001 0.000 0.220 22 A C 0.906 178.466 177.584 -0.040 0.000 1.159 22 A CA 0.922 52.945 52.037 -0.024 0.000 0.656 22 A CB -0.442 18.553 19.000 -0.008 0.000 0.800 22 A HN 0.174 nan 8.150 nan 0.000 0.453 23 T N 1.834 116.362 114.554 -0.043 0.000 2.761 23 T HA 0.415 4.765 4.350 -0.001 0.000 0.296 23 T C 0.427 175.074 174.700 -0.088 0.000 0.934 23 T CA 0.399 62.454 62.100 -0.075 0.000 1.091 23 T CB 0.767 69.574 68.868 -0.101 0.000 0.896 23 T HN 0.524 nan 8.240 nan 0.000 0.515 24 T N -0.508 113.997 114.554 -0.082 0.000 2.943 24 T HA 0.334 4.683 4.350 -0.001 0.000 0.284 24 T C 1.789 176.459 174.700 -0.050 0.000 1.015 24 T CA -0.493 61.577 62.100 -0.051 0.000 1.042 24 T CB 1.234 70.083 68.868 -0.032 0.000 1.055 24 T HN 0.549 nan 8.240 nan 0.000 0.500 25 T N -0.926 113.626 114.554 -0.005 0.000 2.833 25 T HA 0.024 4.373 4.350 -0.001 0.000 0.269 25 T C 2.306 177.011 174.700 0.009 0.000 1.054 25 T CA 1.180 63.291 62.100 0.019 0.000 1.135 25 T CB -1.265 67.648 68.868 0.075 0.000 0.869 25 T HN 0.839 nan 8.240 nan 0.000 0.466 26 G N 1.679 110.482 108.800 0.005 0.000 2.476 26 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.218 26 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.218 26 G C 1.479 176.368 174.900 -0.019 0.000 1.164 26 G CA 1.034 46.134 45.100 -0.000 0.000 0.768 26 G HN 0.641 nan 8.290 nan 0.000 0.560 27 E N 0.058 120.233 120.200 -0.042 0.000 2.031 27 E HA -0.078 4.272 4.350 -0.001 0.000 0.193 27 E C 2.553 179.108 176.600 -0.075 0.000 0.994 27 E CA 0.841 57.204 56.400 -0.062 0.000 0.800 27 E CB -0.204 29.444 29.700 -0.086 0.000 0.752 27 E HN 0.501 nan 8.360 nan 0.000 0.447 28 I N 0.654 121.163 120.570 -0.102 0.000 2.151 28 I HA -0.296 3.874 4.170 -0.001 0.000 0.243 28 I C 2.370 178.461 176.117 -0.044 0.000 1.080 28 I CA 0.906 62.139 61.300 -0.112 0.000 1.339 28 I CB -0.264 37.655 38.000 -0.135 0.000 1.039 28 I HN 0.009 nan 8.210 nan 0.000 0.409 29 V N 0.706 120.614 119.914 -0.010 0.000 2.307 29 V HA -0.287 3.832 4.120 -0.001 0.000 0.245 29 V C 2.523 178.623 176.094 0.011 0.000 1.045 29 V CA 2.004 64.318 62.300 0.023 0.000 1.024 29 V CB -0.522 31.327 31.823 0.042 0.000 0.651 29 V HN 0.348 nan 8.190 nan 0.000 0.449 30 K N 0.190 120.588 120.400 -0.002 0.000 2.057 30 K HA -0.058 4.262 4.320 -0.001 0.000 0.206 30 K C 1.861 178.455 176.600 -0.010 0.000 1.050 30 K CA 1.594 57.879 56.287 -0.004 0.000 0.935 30 K CB -0.396 32.098 32.500 -0.009 0.000 0.715 30 K HN 0.396 nan 8.250 nan 0.000 0.439 31 L N 0.014 121.223 121.223 -0.023 0.000 2.313 31 L HA -0.027 4.313 4.340 -0.001 0.000 0.214 31 L C 1.900 178.758 176.870 -0.019 0.000 1.119 31 L CA 0.775 55.599 54.840 -0.026 0.000 0.809 31 L CB -0.157 41.876 42.059 -0.044 0.000 0.933 31 L HN 0.121 nan 8.230 nan 0.000 0.449 32 S N -0.636 115.056 115.700 -0.014 0.000 2.461 32 S HA -0.071 4.399 4.470 -0.001 0.000 0.228 32 S C 0.301 174.908 174.600 0.011 0.000 1.005 32 S CA 0.196 58.395 58.200 -0.000 0.000 0.942 32 S CB 0.004 63.211 63.200 0.012 0.000 0.776 32 S HN 0.414 nan 8.310 nan 0.000 0.514 33 E N 0.536 120.743 120.200 0.012 0.000 2.298 33 E HA -0.115 4.235 4.350 -0.001 0.000 0.235 33 E C -0.414 176.203 176.600 0.029 0.000 1.167 33 E CA 0.223 56.633 56.400 0.016 0.000 0.708 33 E CB -1.632 28.076 29.700 0.012 0.000 1.236 33 E HN 0.310 nan 8.360 nan 0.000 0.386 34 S N -0.850 114.873 115.700 0.040 0.000 3.331 34 S HA 0.777 5.247 4.470 -0.001 0.000 0.316 34 S C -0.487 174.150 174.600 0.062 0.000 1.104 34 S CA -0.278 57.959 58.200 0.061 0.000 0.977 34 S CB 1.743 64.996 63.200 0.088 0.000 1.370 34 S HN 0.364 nan 8.310 nan 0.000 0.731 35 S N -0.309 115.443 115.700 0.087 0.000 2.595 35 S HA 0.534 5.004 4.470 -0.001 0.000 0.281 35 S C 0.100 174.770 174.600 0.116 0.000 1.117 35 S CA -0.944 57.305 58.200 0.081 0.000 0.873 35 S CB 1.757 64.996 63.200 0.066 0.000 1.108 35 S HN 0.546 nan 8.310 nan 0.000 0.477 36 K N 0.892 121.353 120.400 0.102 0.000 2.063 36 K HA -0.085 4.234 4.320 -0.001 0.000 0.208 36 K C 2.182 178.889 176.600 0.178 0.000 1.048 36 K CA 1.652 58.018 56.287 0.132 0.000 0.928 36 K CB -0.877 31.678 32.500 0.093 0.000 0.713 36 K HN 0.811 nan 8.250 nan 0.000 0.442 37 G N 1.413 110.292 108.800 0.130 0.000 2.442 37 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.219 37 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.219 37 G C 1.370 176.405 174.900 0.225 0.000 1.141 37 G CA 1.316 46.500 45.100 0.140 0.000 0.763 37 G HN 0.295 nan 8.290 nan 0.000 0.554 38 N N -0.084 118.743 118.700 0.211 0.000 2.250 38 N HA 0.045 4.784 4.740 -0.001 0.000 0.181 38 N C 2.099 177.863 175.510 0.423 0.000 1.017 38 N CA 0.752 53.975 53.050 0.289 0.000 0.866 38 N CB -0.239 38.395 38.487 0.245 0.000 0.985 38 N HN 0.326 nan 8.380 nan 0.000 0.429 39 L N -0.516 120.926 121.223 0.364 0.000 1.994 39 L HA -0.169 4.171 4.340 -0.001 0.000 0.208 39 L C 2.144 179.256 176.870 0.404 0.000 1.071 39 L CA 1.486 56.581 54.840 0.425 0.000 0.745 39 L CB -0.655 41.599 42.059 0.325 0.000 0.892 39 L HN 0.252 nan 8.230 nan 0.000 0.431 40 Y N -0.846 119.591 120.300 0.229 0.000 2.151 40 Y HA -0.416 4.134 4.550 -0.001 0.000 0.284 40 Y C 2.452 178.434 175.900 0.136 0.000 1.166 40 Y CA 2.281 60.486 58.100 0.174 0.000 1.163 40 Y CB -0.664 37.875 38.460 0.131 0.000 0.974 40 Y HN 0.410 nan 8.280 nan 0.000 0.511 41 Y N 0.138 120.490 120.300 0.087 0.000 2.097 41 Y HA -0.305 4.244 4.550 -0.001 0.000 0.282 41 Y C 2.287 177.984 175.900 -0.339 0.000 1.152 41 Y CA 2.559 60.579 58.100 -0.135 0.000 1.136 41 Y CB -0.938 37.431 38.460 -0.151 0.000 0.975 41 Y HN 0.310 nan 8.280 nan 0.000 0.498 42 H N -2.309 116.519 119.070 -0.404 0.000 2.502 42 H HA 0.084 4.639 4.556 -0.001 0.000 0.283 42 H C 0.365 175.032 175.328 -1.102 0.000 1.015 42 H CA 1.751 57.253 56.048 -0.910 0.000 1.298 42 H CB 0.043 29.145 29.762 -1.100 0.000 1.411 42 H HN 0.410 nan 8.280 nan 0.000 0.556 43 F N -1.481 118.453 119.950 -0.026 0.000 2.960 43 F HA 0.215 4.741 4.527 -0.001 0.000 0.345 43 F C 0.803 176.543 175.800 -0.099 0.000 1.147 43 F CA -0.411 57.568 58.000 -0.036 0.000 1.099 43 F CB 0.850 39.881 39.000 0.051 0.000 1.219 43 F HN -0.236 nan 8.300 nan 0.000 0.525 44 K N -0.371 119.940 120.400 -0.147 0.000 10.031 44 K HA -0.294 4.025 4.320 -0.001 0.000 0.514 44 K C 0.801 177.422 176.600 0.035 0.000 0.374 44 K CA 2.246 58.331 56.287 -0.337 0.000 1.951 44 K CB -1.724 30.628 32.500 -0.247 0.000 0.736 44 K HN 0.404 nan 8.250 nan 0.000 1.121 45 T N -0.450 114.181 114.554 0.128 0.000 2.887 45 T HA 0.474 4.824 4.350 -0.001 0.000 0.292 45 T C 0.864 175.690 174.700 0.209 0.000 1.087 45 T CA 0.042 62.249 62.100 0.177 0.000 1.009 45 T CB 2.611 71.557 68.868 0.131 0.000 1.203 45 T HN 0.295 nan 8.240 nan 0.000 0.518 46 K N 0.531 121.066 120.400 0.224 0.000 2.057 46 K HA -0.093 4.227 4.320 -0.001 0.000 0.206 46 K C 1.699 178.512 176.600 0.356 0.000 1.050 46 K CA 1.874 58.325 56.287 0.274 0.000 0.935 46 K CB -0.089 32.551 32.500 0.235 0.000 0.715 46 K HN 0.630 nan 8.250 nan 0.000 0.439 47 E N 0.542 120.943 120.200 0.336 0.000 2.097 47 E HA -0.221 4.129 4.350 -0.001 0.000 0.196 47 E C 1.717 178.448 176.600 0.220 0.000 1.000 47 E CA 1.728 58.328 56.400 0.335 0.000 0.804 47 E CB -0.193 29.489 29.700 -0.031 0.000 0.740 47 E HN 0.331 nan 8.360 nan 0.000 0.454 48 N N -0.122 118.672 118.700 0.156 0.000 2.300 48 N HA -0.036 4.704 4.740 -0.001 0.000 0.179 48 N C 1.569 177.140 175.510 0.103 0.000 1.016 48 N CA 0.385 53.509 53.050 0.123 0.000 0.876 48 N CB -0.040 38.525 38.487 0.129 0.000 0.979 48 N HN 0.117 nan 8.380 nan 0.000 0.432 49 L N -0.648 120.620 121.223 0.074 0.000 2.012 49 L HA -0.174 4.165 4.340 -0.001 0.000 0.210 49 L C 1.923 178.760 176.870 -0.055 0.000 1.073 49 L CA 1.416 56.145 54.840 -0.186 0.000 0.748 49 L CB -0.429 41.520 42.059 -0.184 0.000 0.891 49 L HN 0.244 nan 8.230 nan 0.000 0.431 50 F N 0.203 120.061 119.950 -0.153 0.000 2.102 50 F HA -0.287 4.240 4.527 -0.001 0.000 0.298 50 F C 2.314 177.875 175.800 -0.398 0.000 1.105 50 F CA 1.533 59.300 58.000 -0.388 0.000 1.239 50 F CB -0.048 38.485 39.000 -0.779 0.000 0.991 50 F HN -0.031 nan 8.300 nan 0.000 0.474 51 L N 0.082 121.092 121.223 -0.356 0.000 2.043 51 L HA -0.249 4.091 4.340 -0.001 0.000 0.212 51 L C 2.488 179.233 176.870 -0.209 0.000 1.075 51 L CA 1.398 56.063 54.840 -0.292 0.000 0.752 51 L CB -0.766 41.250 42.059 -0.072 0.000 0.891 51 L HN 0.208 nan 8.230 nan 0.000 0.432 52 E N 0.192 120.321 120.200 -0.117 0.000 2.077 52 E HA -0.207 4.142 4.350 -0.001 0.000 0.193 52 E C 2.275 178.816 176.600 -0.100 0.000 0.989 52 E CA 1.304 57.675 56.400 -0.048 0.000 0.800 52 E CB -0.157 29.576 29.700 0.055 0.000 0.746 52 E HN 0.537 nan 8.360 nan 0.000 0.452 53 I N 0.746 121.209 120.570 -0.180 0.000 2.142 53 I HA -0.297 3.873 4.170 -0.001 0.000 0.240 53 I C 2.337 178.314 176.117 -0.233 0.000 1.078 53 I CA 0.722 61.914 61.300 -0.180 0.000 1.343 53 I CB -0.255 37.645 38.000 -0.166 0.000 1.046 53 I HN 0.071 nan 8.210 nan 0.000 0.405 54 L N 0.669 121.631 121.223 -0.435 0.000 2.043 54 L HA -0.280 4.060 4.340 -0.001 0.000 0.212 54 L C 2.085 178.869 176.870 -0.144 0.000 1.075 54 L CA 2.009 56.641 54.840 -0.347 0.000 0.752 54 L CB -1.328 40.433 42.059 -0.496 0.000 0.891 54 L HN 0.276 nan 8.230 nan 0.000 0.432 55 N N -0.849 117.783 118.700 -0.113 0.000 2.120 55 N HA -0.157 4.583 4.740 -0.001 0.000 0.188 55 N C 1.851 177.358 175.510 -0.005 0.000 1.024 55 N CA 1.248 54.277 53.050 -0.034 0.000 0.852 55 N CB -0.166 38.310 38.487 -0.017 0.000 1.003 55 N HN 0.288 nan 8.380 nan 0.000 0.424 56 I N 0.871 121.435 120.570 -0.010 0.000 2.226 56 I HA -0.202 3.968 4.170 -0.001 0.000 0.245 56 I C 2.032 178.172 176.117 0.038 0.000 1.100 56 I CA 0.973 62.284 61.300 0.018 0.000 1.374 56 I CB -0.175 37.836 38.000 0.019 0.000 1.057 56 I HN 0.136 nan 8.210 nan 0.000 0.413 57 E N 0.562 120.781 120.200 0.033 0.000 2.077 57 E HA -0.230 4.120 4.350 -0.001 0.000 0.193 57 E C 2.063 178.719 176.600 0.094 0.000 0.989 57 E CA 0.940 57.391 56.400 0.085 0.000 0.800 57 E CB -0.311 29.459 29.700 0.117 0.000 0.746 57 E HN 0.439 nan 8.360 nan 0.000 0.452 58 E N 0.886 121.124 120.200 0.064 0.000 2.077 58 E HA -0.138 4.212 4.350 -0.001 0.000 0.193 58 E C 2.103 178.783 176.600 0.134 0.000 0.989 58 E CA 0.899 57.359 56.400 0.099 0.000 0.800 58 E CB -0.050 29.692 29.700 0.070 0.000 0.746 58 E HN 0.104 nan 8.360 nan 0.000 0.452 59 S N 0.404 116.155 115.700 0.085 0.000 2.383 59 S HA -0.170 4.299 4.470 -0.001 0.000 0.229 59 S C 2.002 176.648 174.600 0.076 0.000 1.030 59 S CA 1.516 59.758 58.200 0.070 0.000 1.002 59 S CB -0.147 63.081 63.200 0.047 0.000 0.829 59 S HN 0.158 nan 8.310 nan 0.000 0.467 60 K N -0.120 120.336 120.400 0.094 0.000 2.097 60 K HA -0.107 4.213 4.320 -0.001 0.000 0.205 60 K C 2.089 178.757 176.600 0.113 0.000 1.050 60 K CA 1.236 57.579 56.287 0.093 0.000 0.938 60 K CB -0.445 32.120 32.500 0.108 0.000 0.718 60 K HN 0.753 nan 8.250 nan 0.000 0.442 61 W N 2.102 123.386 121.300 -0.026 0.000 2.363 61 W HA -0.215 4.444 4.660 -0.002 0.000 0.296 61 W C 1.462 177.983 176.519 0.002 0.000 1.212 61 W CA 1.271 58.588 57.345 -0.048 0.000 1.260 61 W CB -0.140 29.244 29.460 -0.127 0.000 1.131 61 W HN 0.189 nan 8.180 nan 0.000 0.530 62 Q N 0.243 120.033 119.800 -0.017 0.000 2.046 62 Q HA -0.270 4.070 4.340 -0.001 0.000 0.200 62 Q C 2.092 178.043 176.000 -0.080 0.000 0.975 62 Q CA 2.103 57.869 55.803 -0.062 0.000 0.836 62 Q CB -0.455 28.306 28.738 0.038 0.000 0.896 62 Q HN 0.098 nan 8.270 nan 0.000 0.428 63 E N 1.018 121.188 120.200 -0.050 0.000 2.118 63 E HA -0.245 4.105 4.350 -0.001 0.000 0.195 63 E C 1.857 178.400 176.600 -0.095 0.000 0.992 63 E CA 1.445 57.811 56.400 -0.058 0.000 0.804 63 E CB -0.047 29.638 29.700 -0.025 0.000 0.741 63 E HN 0.327 nan 8.360 nan 0.000 0.458 64 Q N -0.697 119.031 119.800 -0.119 0.000 2.079 64 Q HA -0.170 4.170 4.340 -0.001 0.000 0.200 64 Q C 2.070 177.966 176.000 -0.172 0.000 0.974 64 Q CA 1.480 57.199 55.803 -0.140 0.000 0.840 64 Q CB -0.566 28.088 28.738 -0.140 0.000 0.898 64 Q HN 0.627 nan 8.270 nan 0.000 0.430 65 W N 1.657 122.646 121.300 -0.518 0.000 2.388 65 W HA -0.178 4.482 4.660 -0.001 0.000 0.294 65 W C 1.835 178.208 176.519 -0.244 0.000 1.212 65 W CA 1.217 58.294 57.345 -0.446 0.000 1.271 65 W CB 0.017 29.152 29.460 -0.541 0.000 1.126 65 W HN 0.142 nan 8.180 nan 0.000 0.535 66 K N 0.631 120.847 120.400 -0.306 0.000 2.113 66 K HA -0.246 4.074 4.320 -0.001 0.000 0.208 66 K C 2.259 178.653 176.600 -0.344 0.000 1.047 66 K CA 2.201 58.281 56.287 -0.345 0.000 0.928 66 K CB -0.311 32.083 32.500 -0.178 0.000 0.716 66 K HN 0.211 nan 8.250 nan 0.000 0.446 67 S N -0.772 114.771 115.700 -0.262 0.000 2.475 67 S HA -0.036 4.434 4.470 -0.001 0.000 0.224 67 S C 1.780 176.250 174.600 -0.217 0.000 1.042 67 S CA 0.400 58.477 58.200 -0.205 0.000 0.935 67 S CB 0.213 63.337 63.200 -0.127 0.000 0.801 67 S HN 0.329 nan 8.310 nan 0.000 0.509 68 E N 2.356 122.423 120.200 -0.222 0.000 2.204 68 E HA -0.167 4.183 4.350 -0.001 0.000 0.194 68 E C 2.195 178.626 176.600 -0.281 0.000 0.989 68 E CA 1.575 57.880 56.400 -0.157 0.000 0.824 68 E CB -0.417 29.271 29.700 -0.021 0.000 0.756 68 E HN 0.898 nan 8.360 nan 0.000 0.477 69 Q N -0.039 119.361 119.800 -0.666 0.000 2.297 69 Q HA -0.055 4.285 4.340 -0.001 0.000 0.204 69 Q C 1.910 177.665 176.000 -0.408 0.000 0.962 69 Q CA 1.095 56.392 55.803 -0.844 0.000 0.879 69 Q CB -0.255 27.518 28.738 -1.609 0.000 0.947 69 Q HN 0.366 nan 8.270 nan 0.000 0.462 70 I N 1.214 121.595 120.570 -0.314 0.000 2.614 70 I HA -0.166 4.003 4.170 -0.001 0.000 0.258 70 I C 1.437 177.477 176.117 -0.127 0.000 1.189 70 I CA 0.930 62.114 61.300 -0.195 0.000 1.462 70 I CB -0.187 37.715 38.000 -0.163 0.000 1.092 70 I HN 0.187 nan 8.210 nan 0.000 0.442 71 K N 1.554 121.887 120.400 -0.113 0.000 2.569 71 K HA 0.230 4.550 4.320 -0.001 0.000 0.193 71 K C 0.385 176.965 176.600 -0.033 0.000 1.026 71 K CA 0.013 56.264 56.287 -0.060 0.000 1.093 71 K CB 0.105 32.581 32.500 -0.039 0.000 0.849 71 K HN 0.187 nan 8.250 nan 0.000 0.509 72 A N 1.451 124.246 122.820 -0.043 0.000 2.340 72 A HA 0.204 4.523 4.320 -0.001 0.000 0.297 72 A C 0.614 178.192 177.584 -0.009 0.000 1.195 72 A CA -0.736 51.303 52.037 0.004 0.000 0.769 72 A CB 1.086 20.122 19.000 0.061 0.000 1.163 72 A HN 0.070 nan 8.150 nan 0.000 0.472 73 K N 1.415 121.813 120.400 -0.005 0.000 1.985 73 K HA -0.076 4.243 4.320 -0.001 0.000 0.210 73 K C 1.098 177.689 176.600 -0.014 0.000 1.047 73 K CA 2.038 58.314 56.287 -0.018 0.000 0.932 73 K CB -0.087 32.402 32.500 -0.018 0.000 0.716 73 K HN 0.814 nan 8.250 nan 0.000 0.439 74 T N -1.670 112.889 114.554 0.007 0.000 2.927 74 T HA 0.210 4.559 4.350 -0.001 0.000 0.281 74 T C 0.741 175.473 174.700 0.055 0.000 0.998 74 T CA -0.941 61.159 62.100 -0.001 0.000 1.019 74 T CB 1.332 70.191 68.868 -0.015 0.000 1.061 74 T HN 0.074 nan 8.240 nan 0.000 0.518 75 N N 0.290 118.999 118.700 0.016 0.000 2.309 75 N HA -0.096 4.644 4.740 -0.001 0.000 0.182 75 N C 1.981 177.713 175.510 0.369 0.000 1.018 75 N CA 0.615 53.748 53.050 0.138 0.000 0.876 75 N CB -0.268 38.259 38.487 0.068 0.000 0.972 75 N HN 0.684 nan 8.380 nan 0.000 0.434 76 R N 1.713 122.384 120.500 0.284 0.000 2.091 76 R HA -0.118 4.222 4.340 -0.001 0.000 0.238 76 R C 1.531 178.182 176.300 0.585 0.000 1.136 76 R CA 1.462 57.898 56.100 0.560 0.000 0.959 76 R CB 0.027 30.572 30.300 0.409 0.000 0.856 76 R HN 0.232 nan 8.270 nan 0.000 0.437 77 E N 0.174 120.595 120.200 0.368 0.000 2.072 77 E HA -0.127 4.222 4.350 -0.001 0.000 0.190 77 E C 1.955 178.780 176.600 0.375 0.000 0.982 77 E CA 1.183 57.774 56.400 0.319 0.000 0.803 77 E CB 0.121 29.912 29.700 0.151 0.000 0.755 77 E HN 0.324 nan 8.360 nan 0.000 0.453 78 K N 0.063 120.673 120.400 0.350 0.000 2.152 78 K HA -0.180 4.140 4.320 -0.001 0.000 0.206 78 K C 1.929 178.805 176.600 0.461 0.000 1.048 78 K CA 1.145 57.687 56.287 0.426 0.000 0.933 78 K CB -0.165 32.544 32.500 0.348 0.000 0.721 78 K HN 0.112 nan 8.250 nan 0.000 0.447 79 F N 0.370 120.484 119.950 0.273 0.000 2.149 79 F HA -0.147 4.380 4.527 -0.000 0.000 0.294 79 F C 1.859 177.782 175.800 0.205 0.000 1.095 79 F CA 1.089 59.184 58.000 0.158 0.000 1.276 79 F CB -0.392 38.665 39.000 0.095 0.000 1.023 79 F HN -0.079 nan 8.300 nan 0.000 0.480 80 Y N 0.101 120.553 120.300 0.253 0.000 2.069 80 Y HA -0.310 4.239 4.550 -0.003 0.000 0.278 80 Y C 2.382 178.326 175.900 0.073 0.000 1.175 80 Y CA 2.127 60.304 58.100 0.128 0.000 1.134 80 Y CB -1.006 37.570 38.460 0.193 0.000 0.965 80 Y HN 0.221 nan 8.280 nan 0.000 0.498 81 L N -1.172 120.248 121.223 0.328 0.000 2.027 81 L HA -0.232 4.107 4.340 -0.001 0.000 0.206 81 L C 2.165 179.130 176.870 0.157 0.000 1.074 81 L CA 1.764 56.762 54.840 0.264 0.000 0.745 81 L CB -1.250 41.023 42.059 0.357 0.000 0.898 81 L HN 0.300 nan 8.230 nan 0.000 0.433 82 Y N 0.635 120.874 120.300 -0.101 0.000 2.165 82 Y HA -0.290 4.259 4.550 -0.001 0.000 0.286 82 Y C 2.395 178.129 175.900 -0.277 0.000 1.155 82 Y CA 2.154 59.955 58.100 -0.498 0.000 1.164 82 Y CB -0.290 37.652 38.460 -0.863 0.000 0.978 82 Y HN 0.399 nan 8.280 nan 0.000 0.513 83 N N 0.173 118.774 118.700 -0.165 0.000 2.142 83 N HA -0.163 4.577 4.740 -0.001 0.000 0.186 83 N C 1.866 177.303 175.510 -0.122 0.000 1.023 83 N CA 1.489 54.434 53.050 -0.174 0.000 0.852 83 N CB -0.504 37.846 38.487 -0.228 0.000 0.998 83 N HN 0.535 nan 8.380 nan 0.000 0.424 84 E N 0.108 120.280 120.200 -0.046 0.000 2.077 84 E HA -0.125 4.225 4.350 -0.001 0.000 0.193 84 E C 1.686 178.280 176.600 -0.010 0.000 0.989 84 E CA 0.585 56.985 56.400 0.001 0.000 0.800 84 E CB 0.018 29.758 29.700 0.067 0.000 0.746 84 E HN 0.042 nan 8.360 nan 0.000 0.452 85 L N 0.553 121.766 121.223 -0.017 0.000 2.046 85 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 85 L C 2.312 179.204 176.870 0.036 0.000 1.077 85 L CA 1.639 56.499 54.840 0.034 0.000 0.747 85 L CB -0.585 41.482 42.059 0.013 0.000 0.896 85 L HN 0.035 nan 8.230 nan 0.000 0.432 86 S N -0.621 115.008 115.700 -0.119 0.000 2.370 86 S HA -0.203 4.266 4.470 -0.001 0.000 0.226 86 S C 1.830 176.296 174.600 -0.223 0.000 1.033 86 S CA 1.506 59.542 58.200 -0.273 0.000 1.011 86 S CB -0.551 62.423 63.200 -0.378 0.000 0.852 86 S HN 0.383 nan 8.310 nan 0.000 0.457 87 L N 2.061 123.197 121.223 -0.145 0.000 1.994 87 L HA -0.136 4.203 4.340 -0.001 0.000 0.208 87 L C 2.671 179.517 176.870 -0.039 0.000 1.071 87 L CA 2.417 57.198 54.840 -0.098 0.000 0.745 87 L CB -1.349 40.668 42.059 -0.070 0.000 0.892 87 L HN 0.503 nan 8.230 nan 0.000 0.431 88 T N -5.166 109.386 114.554 -0.003 0.000 2.857 88 T HA -0.131 4.218 4.350 -0.001 0.000 0.266 88 T C 1.758 176.490 174.700 0.053 0.000 1.048 88 T CA 1.537 63.683 62.100 0.076 0.000 1.139 88 T CB -1.080 67.856 68.868 0.114 0.000 0.874 88 T HN 0.366 nan 8.240 nan 0.000 0.455 89 T N 2.276 116.782 114.554 -0.080 0.000 2.708 89 T HA -0.067 4.282 4.350 -0.001 0.000 0.266 89 T C 1.872 176.227 174.700 -0.576 0.000 1.037 89 T CA 1.561 63.404 62.100 -0.429 0.000 1.146 89 T CB -0.364 68.417 68.868 -0.146 0.000 0.865 89 T HN 0.586 nan 8.240 nan 0.000 0.435 90 E N -0.191 119.813 120.200 -0.327 0.000 2.268 90 E HA -0.099 4.251 4.350 -0.001 0.000 0.195 90 E C 1.708 178.236 176.600 -0.120 0.000 0.995 90 E CA 0.512 56.770 56.400 -0.236 0.000 0.836 90 E CB -0.184 29.366 29.700 -0.251 0.000 0.763 90 E HN 0.572 nan 8.360 nan 0.000 0.491 91 Y N 0.155 120.354 120.300 -0.168 0.000 2.293 91 Y HA -0.265 4.285 4.550 -0.001 0.000 0.291 91 Y C 1.755 177.682 175.900 0.044 0.000 1.137 91 Y CA 1.577 59.651 58.100 -0.043 0.000 1.202 91 Y CB 0.162 38.636 38.460 0.023 0.000 0.990 91 Y HN 0.193 nan 8.280 nan 0.000 0.537 92 Y N -4.190 116.219 120.300 0.182 0.000 2.430 92 Y HA 0.211 4.760 4.550 -0.001 0.000 0.254 92 Y C 0.130 176.108 175.900 0.130 0.000 1.088 92 Y CA -1.454 56.725 58.100 0.132 0.000 1.267 92 Y CB -1.415 37.154 38.460 0.181 0.000 1.204 92 Y HN -0.022 nan 8.280 nan 0.000 0.515 93 Y N 6.493 126.597 120.300 -0.326 0.000 2.852 93 Y HA 0.023 4.573 4.550 -0.001 0.000 0.343 93 Y C -1.185 174.705 175.900 -0.016 0.000 1.280 93 Y CA -1.440 56.559 58.100 -0.168 0.000 1.604 93 Y CB 0.856 39.160 38.460 -0.260 0.000 1.216 93 Y HN 0.111 nan 8.280 nan 0.000 0.541 94 P HA -0.171 nan 4.420 nan 0.000 0.226 94 P C 0.964 178.082 177.300 -0.303 0.000 1.153 94 P CA 1.223 64.203 63.100 -0.200 0.000 0.777 94 P CB 0.280 31.919 31.700 -0.100 0.000 0.794 95 L N -1.006 119.814 121.223 -0.671 0.000 2.591 95 L HA 0.056 4.396 4.340 -0.001 0.000 0.228 95 L C 2.623 179.390 176.870 -0.171 0.000 1.133 95 L CA 0.262 54.866 54.840 -0.393 0.000 0.880 95 L CB -0.469 41.308 42.059 -0.469 0.000 1.033 95 L HN -0.060 nan 8.230 nan 0.000 0.450 96 Q N 0.870 120.580 119.800 -0.149 0.000 2.112 96 Q HA -0.235 4.105 4.340 -0.001 0.000 0.206 96 Q C 1.838 177.834 176.000 -0.007 0.000 0.987 96 Q CA 1.993 57.809 55.803 0.021 0.000 0.858 96 Q CB -0.004 28.736 28.738 0.002 0.000 0.905 96 Q HN 0.360 nan 8.270 nan 0.000 0.420 97 N N -0.317 118.368 118.700 -0.026 0.000 2.142 97 N HA -0.083 4.656 4.740 -0.001 0.000 0.186 97 N C 1.435 176.955 175.510 0.017 0.000 1.023 97 N CA 1.445 54.487 53.050 -0.014 0.000 0.852 97 N CB -0.717 37.758 38.487 -0.020 0.000 0.998 97 N HN 0.385 nan 8.380 nan 0.000 0.424 98 A N 1.260 124.102 122.820 0.038 0.000 1.892 98 A HA -0.148 4.172 4.320 -0.001 0.000 0.218 98 A C 2.292 179.873 177.584 -0.005 0.000 1.188 98 A CA 1.192 53.234 52.037 0.009 0.000 0.631 98 A CB -0.850 18.186 19.000 0.060 0.000 0.822 98 A HN 0.264 nan 8.150 nan 0.000 0.447 99 I N -0.626 120.059 120.570 0.192 0.000 2.208 99 I HA -0.281 3.889 4.170 -0.001 0.000 0.245 99 I C 2.344 178.558 176.117 0.162 0.000 1.097 99 I CA 1.499 62.958 61.300 0.265 0.000 1.363 99 I CB -0.348 37.747 38.000 0.158 0.000 1.051 99 I HN 0.329 nan 8.210 nan 0.000 0.413 100 I N 0.532 121.136 120.570 0.056 0.000 2.179 100 I HA -0.278 3.892 4.170 -0.001 0.000 0.242 100 I C 2.483 178.633 176.117 0.054 0.000 1.088 100 I CA 1.498 62.811 61.300 0.022 0.000 1.357 100 I CB -0.356 37.619 38.000 -0.042 0.000 1.051 100 I HN 0.222 nan 8.210 nan 0.000 0.409 101 E N 0.320 120.541 120.200 0.035 0.000 2.051 101 E HA -0.261 4.088 4.350 -0.001 0.000 0.192 101 E C 2.099 178.696 176.600 -0.004 0.000 0.991 101 E CA 1.553 57.970 56.400 0.028 0.000 0.799 101 E CB -0.236 29.509 29.700 0.074 0.000 0.748 101 E HN 0.426 nan 8.360 nan 0.000 0.449 102 F N 0.580 120.377 119.950 -0.255 0.000 2.046 102 F HA -0.309 4.217 4.527 -0.001 0.000 0.297 102 F C 2.389 178.162 175.800 -0.045 0.000 1.123 102 F CA 1.752 59.502 58.000 -0.416 0.000 1.199 102 F CB -0.371 38.205 39.000 -0.706 0.000 0.972 102 F HN 0.018 nan 8.300 nan 0.000 0.474 103 Y N 1.382 121.692 120.300 0.016 0.000 2.128 103 Y HA -0.252 4.298 4.550 -0.001 0.000 0.284 103 Y C 2.678 178.520 175.900 -0.096 0.000 1.154 103 Y CA 2.299 60.384 58.100 -0.024 0.000 1.149 103 Y CB -1.009 37.451 38.460 0.001 0.000 0.976 103 Y HN 0.199 nan 8.280 nan 0.000 0.505 104 T N -2.274 112.231 114.554 -0.081 0.000 3.163 104 T HA -0.072 4.278 4.350 -0.001 0.000 0.260 104 T C 1.422 176.039 174.700 -0.138 0.000 1.156 104 T CA 1.142 63.124 62.100 -0.197 0.000 1.072 104 T CB -0.151 68.662 68.868 -0.092 0.000 0.937 104 T HN 0.668 nan 8.240 nan 0.000 0.528 105 E N -0.482 119.566 120.200 -0.252 0.000 2.332 105 E HA 0.087 4.436 4.350 -0.001 0.000 0.202 105 E C 0.265 176.480 176.600 -0.640 0.000 0.877 105 E CA -0.090 56.038 56.400 -0.453 0.000 0.979 105 E CB 0.456 29.771 29.700 -0.642 0.000 0.969 105 E HN 0.597 nan 8.360 nan 0.000 0.495 106 Y N -0.209 119.886 120.300 -0.343 0.000 2.636 106 Y HA 0.126 4.676 4.550 -0.001 0.000 0.260 106 Y C 0.997 176.713 175.900 -0.308 0.000 1.177 106 Y CA -0.522 57.344 58.100 -0.390 0.000 1.209 106 Y CB -0.113 37.944 38.460 -0.672 0.000 1.166 106 Y HN 0.228 nan 8.280 nan 0.000 0.531 107 Y N -1.266 118.780 120.300 -0.424 0.000 2.457 107 Y HA 0.109 4.659 4.550 -0.001 0.000 0.292 107 Y C 1.494 177.251 175.900 -0.239 0.000 1.125 107 Y CA 0.726 58.544 58.100 -0.470 0.000 1.254 107 Y CB 0.075 37.979 38.460 -0.926 0.000 1.012 107 Y HN -0.262 nan 8.280 nan 0.000 0.555 108 K N 0.692 120.653 120.400 -0.732 0.000 2.374 108 K HA 0.181 4.500 4.320 -0.001 0.000 0.196 108 K C -0.141 176.304 176.600 -0.259 0.000 1.023 108 K CA 0.200 56.154 56.287 -0.556 0.000 1.103 108 K CB 0.276 32.384 32.500 -0.654 0.000 0.848 108 K HN 0.164 nan 8.250 nan 0.000 0.528 109 T N 2.491 116.947 114.554 -0.163 0.000 2.739 109 T HA 0.115 4.465 4.350 -0.001 0.000 0.298 109 T C 1.071 175.751 174.700 -0.034 0.000 0.929 109 T CA -0.246 61.825 62.100 -0.047 0.000 1.014 109 T CB 0.673 69.593 68.868 0.086 0.000 0.914 109 T HN 0.018 nan 8.240 nan 0.000 0.509 110 N N 2.520 121.199 118.700 -0.035 0.000 2.036 110 N HA -0.156 4.583 4.740 -0.001 0.000 0.195 110 N C 2.262 177.771 175.510 -0.002 0.000 1.037 110 N CA 1.869 54.906 53.050 -0.020 0.000 0.855 110 N CB -0.294 38.183 38.487 -0.018 0.000 1.033 110 N HN 0.670 nan 8.380 nan 0.000 0.423 111 S N -0.313 115.388 115.700 0.002 0.000 2.402 111 S HA -0.019 4.451 4.470 -0.001 0.000 0.229 111 S C 1.831 176.438 174.600 0.011 0.000 1.021 111 S CA 0.620 58.824 58.200 0.008 0.000 0.974 111 S CB -0.162 63.043 63.200 0.007 0.000 0.800 111 S HN 0.130 nan 8.310 nan 0.000 0.484 112 I N 2.808 123.378 120.570 -0.001 0.000 2.494 112 I HA 0.022 4.192 4.170 -0.001 0.000 0.250 112 I C 2.576 178.725 176.117 0.053 0.000 1.112 112 I CA 0.679 61.984 61.300 0.008 0.000 1.438 112 I CB -1.585 36.353 38.000 -0.103 0.000 1.111 112 I HN 0.439 nan 8.210 nan 0.000 0.431 113 N N 1.735 120.455 118.700 0.032 0.000 2.272 113 N HA -0.219 4.521 4.740 -0.001 0.000 0.185 113 N C 1.642 177.196 175.510 0.072 0.000 1.014 113 N CA 1.833 54.916 53.050 0.054 0.000 0.870 113 N CB 0.436 38.928 38.487 0.007 0.000 0.975 113 N HN 0.515 nan 8.380 nan 0.000 0.433 114 E N 1.420 121.651 120.200 0.052 0.000 2.072 114 E HA -0.137 4.213 4.350 -0.001 0.000 0.191 114 E C 1.970 178.610 176.600 0.067 0.000 0.985 114 E CA 1.275 57.708 56.400 0.054 0.000 0.801 114 E CB -0.578 29.145 29.700 0.037 0.000 0.750 114 E HN 0.574 nan 8.360 nan 0.000 0.452 115 K N -0.620 119.822 120.400 0.071 0.000 2.148 115 K HA 0.069 4.388 4.320 -0.001 0.000 0.204 115 K C 2.472 179.132 176.600 0.100 0.000 1.050 115 K CA 1.403 57.736 56.287 0.077 0.000 0.942 115 K CB -0.158 32.386 32.500 0.073 0.000 0.724 115 K HN 0.330 nan 8.250 nan 0.000 0.446 116 M N 0.860 120.542 119.600 0.137 0.000 2.086 116 M HA -0.167 4.312 4.480 -0.001 0.000 0.261 116 M C 1.625 178.006 176.300 0.135 0.000 1.067 116 M CA 1.420 56.823 55.300 0.171 0.000 1.116 116 M CB -0.461 32.292 32.600 0.254 0.000 1.348 116 M HN 0.094 nan 8.290 nan 0.000 0.407 117 N N 0.866 119.640 118.700 0.123 0.000 2.094 117 N HA -0.150 4.590 4.740 -0.001 0.000 0.191 117 N C 1.499 177.068 175.510 0.098 0.000 1.023 117 N CA 1.392 54.506 53.050 0.106 0.000 0.857 117 N CB -0.260 38.282 38.487 0.091 0.000 1.013 117 N HN 0.308 nan 8.380 nan 0.000 0.426 118 K N 0.200 120.653 120.400 0.088 0.000 2.097 118 K HA -0.009 4.311 4.320 -0.001 0.000 0.206 118 K C 1.991 178.648 176.600 0.095 0.000 1.049 118 K CA 0.667 57.002 56.287 0.081 0.000 0.933 118 K CB -0.135 32.403 32.500 0.064 0.000 0.717 118 K HN 0.141 nan 8.250 nan 0.000 0.442 119 L N 0.887 122.170 121.223 0.099 0.000 2.027 119 L HA -0.223 4.117 4.340 -0.001 0.000 0.206 119 L C 2.444 179.435 176.870 0.201 0.000 1.074 119 L CA 1.352 56.266 54.840 0.123 0.000 0.745 119 L CB -0.274 41.837 42.059 0.087 0.000 0.898 119 L HN 0.257 nan 8.230 nan 0.000 0.433 120 Q N -0.357 119.531 119.800 0.146 0.000 2.181 120 Q HA -0.188 4.151 4.340 -0.001 0.000 0.205 120 Q C 1.715 177.855 176.000 0.233 0.000 0.980 120 Q CA 1.232 57.118 55.803 0.140 0.000 0.862 120 Q CB -0.138 28.627 28.738 0.045 0.000 0.905 120 Q HN 0.485 nan 8.270 nan 0.000 0.429 121 N N 0.589 119.397 118.700 0.181 0.000 2.459 121 N HA -0.069 4.670 4.740 -0.001 0.000 0.181 121 N C 0.997 176.613 175.510 0.177 0.000 1.046 121 N CA 0.847 53.997 53.050 0.166 0.000 0.904 121 N CB 0.110 38.667 38.487 0.116 0.000 0.964 121 N HN 0.236 nan 8.380 nan 0.000 0.444 122 K N -0.507 120.002 120.400 0.181 0.000 2.288 122 K HA -0.026 4.294 4.320 -0.001 0.000 0.201 122 K C 1.229 177.885 176.600 0.093 0.000 1.048 122 K CA 0.656 57.011 56.287 0.112 0.000 0.956 122 K CB -0.011 32.526 32.500 0.060 0.000 0.746 122 K HN 0.197 nan 8.250 nan 0.000 0.461 123 Y N 0.929 121.318 120.300 0.149 0.000 2.206 123 Y HA -0.062 4.487 4.550 -0.001 0.000 0.292 123 Y C 1.999 178.070 175.900 0.285 0.000 1.123 123 Y CA 0.839 59.069 58.100 0.217 0.000 1.142 123 Y CB -0.185 38.368 38.460 0.156 0.000 1.006 123 Y HN -0.071 nan 8.280 nan 0.000 0.518 124 I N -0.058 120.764 120.570 0.421 0.000 2.335 124 I HA -0.308 3.861 4.170 -0.001 0.000 0.251 124 I C 1.560 177.881 176.117 0.339 0.000 1.129 124 I CA 1.418 62.951 61.300 0.388 0.000 1.402 124 I CB -0.402 37.754 38.000 0.260 0.000 1.069 124 I HN 0.221 nan 8.210 nan 0.000 0.424 125 D N 1.296 121.833 120.400 0.228 0.000 2.144 125 D HA -0.127 4.513 4.640 -0.001 0.000 0.199 125 D C 2.301 178.683 176.300 0.136 0.000 0.984 125 D CA 1.493 55.594 54.000 0.169 0.000 0.834 125 D CB -0.136 40.721 40.800 0.095 0.000 0.955 125 D HN 0.353 nan 8.370 nan 0.000 0.465 126 A N 0.209 123.040 122.820 0.018 0.000 1.902 126 A HA -0.215 4.105 4.320 -0.001 0.000 0.217 126 A C 2.018 179.434 177.584 -0.281 0.000 1.181 126 A CA 1.155 53.061 52.037 -0.219 0.000 0.623 126 A CB -1.088 17.505 19.000 -0.679 0.000 0.818 126 A HN 0.234 nan 8.150 nan 0.000 0.443 127 Y N -1.042 119.187 120.300 -0.119 0.000 2.224 127 Y HA -0.206 4.344 4.550 -0.001 0.000 0.289 127 Y C 2.392 178.356 175.900 0.108 0.000 1.146 127 Y CA 1.753 59.816 58.100 -0.061 0.000 1.182 127 Y CB -0.751 37.803 38.460 0.156 0.000 0.983 127 Y HN 0.638 nan 8.280 nan 0.000 0.524 128 H N -0.731 118.507 119.070 0.281 0.000 2.353 128 H HA -0.142 4.414 4.556 0.000 0.000 0.300 128 H C 2.137 177.592 175.328 0.212 0.000 1.090 128 H CA 1.887 58.101 56.048 0.276 0.000 1.327 128 H CB -0.128 29.754 29.762 0.200 0.000 1.383 128 H HN 0.070 nan 8.280 nan 0.000 0.508 129 V N 0.698 120.794 119.914 0.303 0.000 2.255 129 V HA -0.288 3.831 4.120 -0.001 0.000 0.247 129 V C 2.485 178.680 176.094 0.169 0.000 1.051 129 V CA 2.085 64.512 62.300 0.212 0.000 1.018 129 V CB -0.553 31.352 31.823 0.135 0.000 0.641 129 V HN 0.454 nan 8.190 nan 0.000 0.445 130 I N -0.919 119.706 120.570 0.092 0.000 2.118 130 I HA -0.282 3.887 4.170 -0.001 0.000 0.241 130 I C 2.368 178.642 176.117 0.261 0.000 1.070 130 I CA 1.956 63.310 61.300 0.090 0.000 1.327 130 I CB -0.454 37.491 38.000 -0.091 0.000 1.034 130 I HN 0.212 nan 8.210 nan 0.000 0.405 131 F N 0.908 121.035 119.950 0.295 0.000 2.146 131 F HA -0.158 4.368 4.527 -0.001 0.000 0.298 131 F C 2.545 178.536 175.800 0.319 0.000 1.096 131 F CA 1.353 59.520 58.000 0.279 0.000 1.275 131 F CB -0.808 38.161 39.000 -0.053 0.000 1.008 131 F HN -0.046 nan 8.300 nan 0.000 0.480 132 K N 0.469 121.055 120.400 0.310 0.000 1.991 132 K HA -0.261 4.058 4.320 -0.001 0.000 0.212 132 K C 2.124 178.857 176.600 0.222 0.000 1.049 132 K CA 1.961 58.379 56.287 0.218 0.000 0.932 132 K CB -0.284 32.346 32.500 0.216 0.000 0.717 132 K HN 0.034 nan 8.250 nan 0.000 0.441 133 E N -0.285 120.034 120.200 0.198 0.000 2.160 133 E HA -0.120 4.230 4.350 -0.001 0.000 0.195 133 E C 1.731 178.365 176.600 0.056 0.000 0.991 133 E CA 1.605 58.073 56.400 0.113 0.000 0.810 133 E CB -0.479 29.274 29.700 0.088 0.000 0.742 133 E HN 0.529 nan 8.360 nan 0.000 0.466 134 G N 0.260 109.133 108.800 0.122 0.000 2.408 134 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.217 134 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.217 134 G C 1.561 176.250 174.900 -0.351 0.000 1.150 134 G CA 0.678 45.604 45.100 -0.290 0.000 0.776 134 G HN 0.195 nan 8.290 nan 0.000 0.542 135 N N 0.740 119.504 118.700 0.106 0.000 2.061 135 N HA -0.079 4.661 4.740 -0.001 0.000 0.193 135 N C 2.247 177.759 175.510 0.005 0.000 1.030 135 N CA 0.839 53.956 53.050 0.111 0.000 0.856 135 N CB -0.483 38.118 38.487 0.190 0.000 1.023 135 N HN 0.288 nan 8.380 nan 0.000 0.424 136 L N -0.009 121.223 121.223 0.015 0.000 2.265 136 L HA -0.121 4.219 4.340 -0.001 0.000 0.215 136 L C 0.496 177.339 176.870 -0.044 0.000 1.117 136 L CA 1.059 55.898 54.840 -0.002 0.000 0.782 136 L CB -0.295 41.775 42.059 0.017 0.000 0.914 136 L HN 0.210 nan 8.230 nan 0.000 0.441 137 N N -1.030 117.611 118.700 -0.099 0.000 2.204 137 N HA 0.185 4.925 4.740 -0.001 0.000 0.219 137 N C 0.922 176.340 175.510 -0.153 0.000 1.151 137 N CA 0.539 53.518 53.050 -0.119 0.000 0.867 137 N CB 1.227 39.634 38.487 -0.134 0.000 1.043 137 N HN 0.215 nan 8.380 nan 0.000 0.516 138 G N 1.046 109.750 108.800 -0.160 0.000 2.143 138 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.249 138 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.249 138 G C 0.701 175.481 174.900 -0.200 0.000 0.981 138 G CA 0.290 45.308 45.100 -0.136 0.000 0.665 138 G HN 0.444 nan 8.290 nan 0.000 0.528 139 E N -1.663 118.285 120.200 -0.419 0.000 2.285 139 E HA 0.177 4.526 4.350 -0.001 0.000 0.194 139 E C 0.982 177.401 176.600 -0.301 0.000 0.997 139 E CA 1.210 57.295 56.400 -0.526 0.000 0.845 139 E CB 0.096 29.186 29.700 -1.017 0.000 0.782 139 E HN 0.892 nan 8.360 nan 0.000 0.491 140 W N -1.706 119.607 121.300 0.021 0.000 2.881 140 W HA 0.492 5.149 4.660 -0.004 0.000 0.380 140 W C -1.185 175.327 176.519 -0.012 0.000 1.170 140 W CA -1.119 56.225 57.345 -0.002 0.000 1.171 140 W CB 0.596 30.053 29.460 -0.004 0.000 1.464 140 W HN -0.365 nan 8.180 nan 0.000 0.574 141 S N 1.101 116.985 115.700 0.307 0.000 2.746 141 S HA 0.672 5.141 4.470 -0.001 0.000 0.273 141 S C -1.449 173.196 174.600 0.075 0.000 1.172 141 S CA -0.433 57.868 58.200 0.169 0.000 1.116 141 S CB -0.323 62.925 63.200 0.080 0.000 1.057 141 S HN 0.429 nan 8.310 nan 0.000 0.483 142 I N 4.734 125.339 120.570 0.059 0.000 2.406 142 I HA 0.403 4.572 4.170 -0.001 0.000 0.290 142 I C 0.730 176.814 176.117 -0.055 0.000 0.999 142 I CA -0.772 60.475 61.300 -0.088 0.000 1.124 142 I CB 1.862 39.715 38.000 -0.244 0.000 1.289 142 I HN 0.529 nan 8.210 nan 0.000 0.441 143 N N 2.662 121.319 118.700 -0.071 0.000 2.251 143 N HA -0.047 4.693 4.740 -0.001 0.000 0.181 143 N C 0.137 175.621 175.510 -0.043 0.000 1.019 143 N CA 1.111 54.137 53.050 -0.041 0.000 0.862 143 N CB 0.195 38.659 38.487 -0.038 0.000 0.992 143 N HN 0.540 nan 8.380 nan 0.000 0.429 144 D N 0.818 121.172 120.400 -0.077 0.000 2.477 144 D HA 0.191 4.831 4.640 -0.001 0.000 0.239 144 D C 0.906 177.141 176.300 -0.108 0.000 1.102 144 D CA -0.249 53.714 54.000 -0.061 0.000 0.901 144 D CB 1.314 42.084 40.800 -0.050 0.000 1.026 144 D HN -0.249 nan 8.370 nan 0.000 0.515 145 V N 3.582 123.436 119.914 -0.100 0.000 2.453 145 V HA -0.175 3.944 4.120 -0.001 0.000 0.247 145 V C 2.066 178.114 176.094 -0.077 0.000 1.048 145 V CA 0.978 63.164 62.300 -0.190 0.000 1.049 145 V CB -0.253 31.371 31.823 -0.332 0.000 0.672 145 V HN 0.478 nan 8.190 nan 0.000 0.457 146 N N 1.135 119.878 118.700 0.071 0.000 2.043 146 N HA -0.173 4.567 4.740 -0.001 0.000 0.193 146 N C 1.927 177.490 175.510 0.088 0.000 1.037 146 N CA 1.951 55.103 53.050 0.170 0.000 0.851 146 N CB -0.637 37.942 38.487 0.153 0.000 1.027 146 N HN 0.478 nan 8.380 nan 0.000 0.422 147 A N 0.652 123.487 122.820 0.026 0.000 1.902 147 A HA -0.065 4.255 4.320 -0.001 0.000 0.217 147 A C 2.547 180.120 177.584 -0.019 0.000 1.181 147 A CA 1.412 53.451 52.037 0.004 0.000 0.623 147 A CB -0.752 18.236 19.000 -0.019 0.000 0.818 147 A HN 0.127 nan 8.150 nan 0.000 0.443 148 V N -0.084 119.772 119.914 -0.097 0.000 2.427 148 V HA -0.188 3.932 4.120 -0.001 0.000 0.248 148 V C 2.752 178.807 176.094 -0.065 0.000 1.051 148 V CA 2.139 64.336 62.300 -0.173 0.000 1.048 148 V CB -0.777 30.741 31.823 -0.508 0.000 0.666 148 V HN 0.554 nan 8.190 nan 0.000 0.456 149 S N -0.059 115.668 115.700 0.045 0.000 2.359 149 S HA -0.256 4.214 4.470 -0.001 0.000 0.224 149 S C 1.978 176.632 174.600 0.089 0.000 1.035 149 S CA 1.733 60.088 58.200 0.258 0.000 1.018 149 S CB -0.290 63.130 63.200 0.365 0.000 0.876 149 S HN 0.611 nan 8.310 nan 0.000 0.448 150 K N 0.664 121.110 120.400 0.077 0.000 2.057 150 K HA 0.052 4.372 4.320 -0.001 0.000 0.206 150 K C 2.018 178.611 176.600 -0.013 0.000 1.050 150 K CA 1.069 57.381 56.287 0.042 0.000 0.935 150 K CB -0.340 32.195 32.500 0.058 0.000 0.715 150 K HN 0.303 nan 8.250 nan 0.000 0.439 151 I N 1.268 121.842 120.570 0.007 0.000 2.163 151 I HA -0.314 3.855 4.170 -0.001 0.000 0.243 151 I C 2.550 178.621 176.117 -0.077 0.000 1.085 151 I CA 1.334 62.650 61.300 0.027 0.000 1.347 151 I CB -0.391 37.690 38.000 0.136 0.000 1.044 151 I HN 0.156 nan 8.210 nan 0.000 0.408 152 A N 0.638 123.348 122.820 -0.184 0.000 1.877 152 A HA -0.189 4.131 4.320 -0.001 0.000 0.216 152 A C 2.555 179.803 177.584 -0.561 0.000 1.186 152 A CA 1.962 53.724 52.037 -0.458 0.000 0.620 152 A CB -1.060 17.736 19.000 -0.340 0.000 0.822 152 A HN 0.431 nan 8.150 nan 0.000 0.443 153 A N 0.268 122.727 122.820 -0.600 0.000 1.892 153 A HA -0.246 4.073 4.320 -0.001 0.000 0.218 153 A C 1.952 179.427 177.584 -0.181 0.000 1.188 153 A CA 2.017 53.866 52.037 -0.313 0.000 0.631 153 A CB -0.655 18.329 19.000 -0.027 0.000 0.822 153 A HN 0.580 nan 8.150 nan 0.000 0.447 154 N N -0.006 118.604 118.700 -0.149 0.000 2.250 154 N HA 0.000 4.740 4.740 -0.001 0.000 0.181 154 N C 1.922 177.342 175.510 -0.150 0.000 1.017 154 N CA 1.399 54.381 53.050 -0.114 0.000 0.866 154 N CB -0.584 37.870 38.487 -0.055 0.000 0.985 154 N HN 0.464 nan 8.380 nan 0.000 0.429 155 A N 1.020 123.724 122.820 -0.193 0.000 1.873 155 A HA -0.063 4.257 4.320 -0.001 0.000 0.215 155 A C 2.523 179.807 177.584 -0.499 0.000 1.186 155 A CA 1.250 53.109 52.037 -0.296 0.000 0.616 155 A CB -0.895 17.966 19.000 -0.232 0.000 0.823 155 A HN 0.070 nan 8.150 nan 0.000 0.442 156 V N 1.230 120.843 119.914 -0.502 0.000 2.287 156 V HA -0.281 3.839 4.120 -0.001 0.000 0.248 156 V C 2.222 178.117 176.094 -0.332 0.000 1.053 156 V CA 2.228 64.246 62.300 -0.469 0.000 1.027 156 V CB -0.871 30.816 31.823 -0.227 0.000 0.646 156 V HN 0.577 nan 8.190 nan 0.000 0.447 157 N N 0.361 118.902 118.700 -0.265 0.000 2.396 157 N HA -0.077 4.663 4.740 -0.001 0.000 0.180 157 N C 1.827 177.207 175.510 -0.216 0.000 1.028 157 N CA 1.301 54.194 53.050 -0.262 0.000 0.893 157 N CB -0.241 38.073 38.487 -0.288 0.000 0.967 157 N HN 0.555 nan 8.380 nan 0.000 0.440 158 G N 1.548 110.275 108.800 -0.122 0.000 2.404 158 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.215 158 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.215 158 G C 1.660 176.590 174.900 0.050 0.000 1.174 158 G CA 0.262 45.429 45.100 0.112 0.000 0.780 158 G HN 0.221 nan 8.290 nan 0.000 0.537 159 I N 0.387 120.867 120.570 -0.150 0.000 2.208 159 I HA -0.185 3.985 4.170 -0.001 0.000 0.245 159 I C 2.777 178.797 176.117 -0.162 0.000 1.097 159 I CA 0.586 61.785 61.300 -0.169 0.000 1.363 159 I CB -0.271 37.562 38.000 -0.279 0.000 1.051 159 I HN 0.036 nan 8.210 nan 0.000 0.413 160 V N 0.277 120.068 119.914 -0.206 0.000 2.270 160 V HA -0.271 3.848 4.120 -0.001 0.000 0.245 160 V C 2.460 178.397 176.094 -0.263 0.000 1.043 160 V CA 2.566 64.740 62.300 -0.210 0.000 1.014 160 V CB -0.865 30.815 31.823 -0.239 0.000 0.645 160 V HN 0.458 nan 8.190 nan 0.000 0.447 161 T N -0.259 114.068 114.554 -0.378 0.000 2.812 161 T HA -0.035 4.314 4.350 -0.001 0.000 0.264 161 T C 1.484 175.769 174.700 -0.691 0.000 1.042 161 T CA 1.426 63.175 62.100 -0.586 0.000 1.140 161 T CB -0.293 68.058 68.868 -0.862 0.000 0.870 161 T HN 0.412 nan 8.240 nan 0.000 0.445 162 F N 1.229 121.015 119.950 -0.273 0.000 2.776 162 F HA 0.201 4.727 4.527 -0.001 0.000 0.300 162 F C 1.172 176.628 175.800 -0.572 0.000 1.116 162 F CA -0.066 57.723 58.000 -0.352 0.000 1.375 162 F CB -0.305 38.578 39.000 -0.194 0.000 1.109 162 F HN -0.138 nan 8.300 nan 0.000 0.585 163 T N 1.149 115.515 114.554 -0.315 0.000 2.769 163 T HA 0.026 4.376 4.350 -0.001 0.000 0.293 163 T C 0.695 175.162 174.700 -0.389 0.000 0.931 163 T CA 0.115 62.060 62.100 -0.259 0.000 1.139 163 T CB 0.132 68.930 68.868 -0.117 0.000 0.881 163 T HN 0.255 nan 8.240 nan 0.000 0.532 164 H N 1.136 120.230 119.070 0.039 0.000 2.705 164 H HA 0.185 4.740 4.556 -0.000 0.000 0.269 164 H C 1.457 176.807 175.328 0.037 0.000 0.998 164 H CA 0.103 56.170 56.048 0.032 0.000 1.193 164 H CB 0.197 29.976 29.762 0.028 0.000 1.485 164 H HN 0.759 nan 8.280 nan 0.000 0.521 165 E N 2.229 122.487 120.200 0.096 0.000 1.954 165 E HA 0.272 4.621 4.350 -0.001 0.000 0.272 165 E C 1.021 177.661 176.600 0.067 0.000 1.170 165 E CA 0.401 56.844 56.400 0.071 0.000 1.101 165 E CB -1.320 28.407 29.700 0.045 0.000 1.076 165 E HN 0.708 nan 8.360 nan 0.000 0.449 166 Q N 1.226 121.080 119.800 0.089 0.000 2.631 166 Q HA 0.486 4.825 4.340 -0.001 0.000 0.184 166 Q C 0.808 176.852 176.000 0.073 0.000 1.157 166 Q CA 0.203 56.070 55.803 0.106 0.000 1.241 166 Q CB 0.121 28.934 28.738 0.125 0.000 1.343 166 Q HN 1.389 nan 8.270 nan 0.000 0.671 167 N N -1.507 117.239 118.700 0.076 0.000 3.585 167 N HA -0.148 4.591 4.740 -0.001 0.000 0.280 167 N C -0.080 175.415 175.510 -0.025 0.000 1.982 167 N CA 0.718 53.785 53.050 0.029 0.000 2.260 167 N CB -0.603 37.898 38.487 0.023 0.000 0.635 167 N HN 0.973 nan 8.380 nan 0.000 0.546 168 I N 4.228 124.729 120.570 -0.116 0.000 2.493 168 I HA -0.085 4.084 4.170 -0.001 0.000 0.254 168 I C 1.725 177.761 176.117 -0.135 0.000 1.160 168 I CA 1.457 62.605 61.300 -0.255 0.000 1.445 168 I CB -0.211 37.449 38.000 -0.566 0.000 1.086 168 I HN 0.593 nan 8.210 nan 0.000 0.433 169 N N 0.582 119.236 118.700 -0.077 0.000 2.120 169 N HA -0.219 4.521 4.740 -0.001 0.000 0.188 169 N C 1.828 177.328 175.510 -0.016 0.000 1.024 169 N CA 1.375 54.402 53.050 -0.038 0.000 0.852 169 N CB -0.339 38.137 38.487 -0.019 0.000 1.003 169 N HN 0.395 nan 8.380 nan 0.000 0.424 170 E N 1.124 121.317 120.200 -0.010 0.000 2.107 170 E HA 0.024 4.374 4.350 -0.001 0.000 0.191 170 E C 1.660 178.264 176.600 0.008 0.000 0.982 170 E CA 0.981 57.386 56.400 0.008 0.000 0.809 170 E CB 0.045 29.754 29.700 0.015 0.000 0.756 170 E HN 0.242 nan 8.360 nan 0.000 0.459 171 R N -0.200 120.294 120.500 -0.009 0.000 2.096 171 R HA 0.000 4.340 4.340 -0.001 0.000 0.235 171 R C 2.404 178.699 176.300 -0.008 0.000 1.127 171 R CA 1.484 57.576 56.100 -0.012 0.000 0.968 171 R CB -0.317 29.968 30.300 -0.025 0.000 0.861 171 R HN 0.272 nan 8.270 nan 0.000 0.440 172 I N 0.264 120.826 120.570 -0.013 0.000 2.286 172 I HA -0.270 3.899 4.170 -0.001 0.000 0.245 172 I C 2.365 178.509 176.117 0.045 0.000 1.104 172 I CA 1.090 62.395 61.300 0.009 0.000 1.397 172 I CB -0.120 37.880 38.000 -0.001 0.000 1.072 172 I HN -0.047 nan 8.210 nan 0.000 0.417 173 K N 0.713 121.139 120.400 0.043 0.000 2.032 173 K HA -0.094 4.225 4.320 -0.001 0.000 0.209 173 K C 1.973 178.623 176.600 0.083 0.000 1.048 173 K CA 1.237 57.562 56.287 0.064 0.000 0.927 173 K CB -0.889 31.642 32.500 0.050 0.000 0.712 173 K HN 0.371 nan 8.250 nan 0.000 0.441 174 L N -0.281 120.982 121.223 0.067 0.000 2.046 174 L HA -0.138 4.202 4.340 -0.001 0.000 0.208 174 L C 2.656 179.595 176.870 0.114 0.000 1.077 174 L CA 1.502 56.390 54.840 0.081 0.000 0.747 174 L CB -0.488 41.600 42.059 0.049 0.000 0.896 174 L HN 0.262 nan 8.230 nan 0.000 0.432 175 M N 0.313 119.965 119.600 0.086 0.000 2.117 175 M HA -0.178 4.302 4.480 -0.001 0.000 0.262 175 M C 1.928 178.334 176.300 0.177 0.000 1.065 175 M CA 1.746 57.110 55.300 0.107 0.000 1.114 175 M CB -0.517 32.104 32.600 0.035 0.000 1.361 175 M HN 0.142 nan 8.290 nan 0.000 0.408 176 N N 0.050 118.853 118.700 0.172 0.000 2.188 176 N HA -0.160 4.580 4.740 -0.001 0.000 0.184 176 N C 1.692 177.345 175.510 0.239 0.000 1.018 176 N CA 1.171 54.371 53.050 0.251 0.000 0.858 176 N CB -0.430 38.214 38.487 0.262 0.000 0.989 176 N HN 0.275 nan 8.380 nan 0.000 0.426 177 K N 1.143 121.659 120.400 0.192 0.000 2.026 177 K HA -0.076 4.243 4.320 -0.001 0.000 0.208 177 K C 1.879 178.578 176.600 0.165 0.000 1.048 177 K CA 0.801 57.188 56.287 0.167 0.000 0.929 177 K CB -0.862 31.722 32.500 0.139 0.000 0.713 177 K HN 0.103 nan 8.250 nan 0.000 0.439 178 F N 0.984 120.977 119.950 0.071 0.000 2.065 178 F HA -0.242 4.286 4.527 0.001 0.000 0.298 178 F C 1.962 177.833 175.800 0.118 0.000 1.112 178 F CA 2.194 60.241 58.000 0.077 0.000 1.212 178 F CB -0.792 38.220 39.000 0.020 0.000 0.975 178 F HN 0.027 nan 8.300 nan 0.000 0.476 179 S N -0.041 115.581 115.700 -0.130 0.000 2.370 179 S HA -0.293 4.177 4.470 -0.001 0.000 0.226 179 S C 1.974 176.440 174.600 -0.223 0.000 1.033 179 S CA 1.407 59.452 58.200 -0.258 0.000 1.011 179 S CB -0.577 62.299 63.200 -0.540 0.000 0.852 179 S HN 0.615 nan 8.310 nan 0.000 0.457 180 Q N 0.645 120.401 119.800 -0.073 0.000 2.020 180 Q HA -0.115 4.224 4.340 -0.001 0.000 0.202 180 Q C 2.107 178.124 176.000 0.027 0.000 0.982 180 Q CA 1.540 57.410 55.803 0.112 0.000 0.838 180 Q CB -0.253 28.614 28.738 0.216 0.000 0.899 180 Q HN 0.522 nan 8.270 nan 0.000 0.423 181 I N 0.022 120.582 120.570 -0.017 0.000 2.179 181 I HA -0.268 3.902 4.170 -0.001 0.000 0.242 181 I C 2.170 178.221 176.117 -0.109 0.000 1.088 181 I CA 1.126 62.404 61.300 -0.038 0.000 1.357 181 I CB -0.320 37.678 38.000 -0.004 0.000 1.051 181 I HN 0.252 nan 8.210 nan 0.000 0.409 182 F N 0.759 120.474 119.950 -0.392 0.000 2.095 182 F HA -0.262 4.267 4.527 0.003 0.000 0.298 182 F C 2.190 177.804 175.800 -0.311 0.000 1.104 182 F CA 1.587 59.334 58.000 -0.422 0.000 1.232 182 F CB -0.031 38.552 39.000 -0.695 0.000 0.987 182 F HN -0.082 nan 8.300 nan 0.000 0.475 183 L N 0.355 121.504 121.223 -0.124 0.000 2.217 183 L HA -0.156 4.183 4.340 -0.001 0.000 0.211 183 L C 1.954 178.756 176.870 -0.114 0.000 1.107 183 L CA 1.395 56.135 54.840 -0.167 0.000 0.783 183 L CB -1.566 40.487 42.059 -0.010 0.000 0.919 183 L HN 0.175 nan 8.230 nan 0.000 0.442 184 N N -0.307 118.349 118.700 -0.073 0.000 2.188 184 N HA -0.123 4.616 4.740 -0.001 0.000 0.184 184 N C 1.899 177.340 175.510 -0.115 0.000 1.018 184 N CA 1.274 54.296 53.050 -0.047 0.000 0.858 184 N CB -0.258 38.221 38.487 -0.013 0.000 0.989 184 N HN 0.278 nan 8.380 nan 0.000 0.426 185 G N -0.182 108.492 108.800 -0.210 0.000 2.470 185 G HA2 -0.117 3.843 3.960 -0.001 0.000 0.220 185 G HA3 -0.117 3.843 3.960 -0.001 0.000 0.220 185 G C 1.223 175.944 174.900 -0.299 0.000 1.121 185 G CA 0.393 45.336 45.100 -0.262 0.000 0.766 185 G HN 0.344 nan 8.290 nan 0.000 0.553 186 L N 1.246 122.266 121.223 -0.338 0.000 2.591 186 L HA 0.189 4.528 4.340 -0.001 0.000 0.228 186 L C 1.637 178.425 176.870 -0.137 0.000 1.133 186 L CA 0.001 54.652 54.840 -0.315 0.000 0.880 186 L CB -0.063 41.719 42.059 -0.461 0.000 1.033 186 L HN 0.290 nan 8.230 nan 0.000 0.450 187 S N 0.000 115.653 115.700 -0.078 0.000 2.498 187 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 187 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 187 S CB 0.000 63.218 63.200 0.031 0.000 0.593 187 S HN 0.000 nan 8.310 nan 0.000 0.517