REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3br6_1_A DATA FIRST_RESID 2 DATA SEQUENCE NLKDKILGVA KELFIKNGYN ATTTGEIVKL SESSKGNLYY HFKTKENLFL DATA SEQUENCE EILNIEESKW QEQWKSEQIK AKTNREKFYL YNELSLTTEY YYPLQNAIIE DATA SEQUENCE FYTEYYXTNS 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 0.000 175.516 175.510 0.010 0.000 1.280 2 N CA 0.000 53.057 53.050 0.012 0.000 0.885 2 N CB 0.000 38.495 38.487 0.014 0.000 1.341 3 L N 2.248 123.480 121.223 0.015 0.000 2.156 3 L HA 0.191 4.531 4.340 -0.001 0.000 0.208 3 L C 2.155 179.022 176.870 -0.004 0.000 1.095 3 L CA 1.806 56.660 54.840 0.024 0.000 0.770 3 L CB -0.402 41.689 42.059 0.053 0.000 0.914 3 L HN 0.105 nan 8.230 nan 0.000 0.439 4 K N -0.646 119.697 120.400 -0.095 0.000 1.984 4 K HA -0.169 4.151 4.320 -0.001 0.000 0.209 4 K C 1.694 178.294 176.600 -0.001 0.000 1.046 4 K CA 1.750 57.919 56.287 -0.195 0.000 0.934 4 K CB -0.134 32.129 32.500 -0.395 0.000 0.717 4 K HN 0.321 nan 8.250 nan 0.000 0.438 5 D N 0.658 121.057 120.400 -0.002 0.000 2.144 5 D HA -0.170 4.470 4.640 -0.001 0.000 0.199 5 D C 1.857 178.170 176.300 0.022 0.000 0.984 5 D CA 1.124 55.138 54.000 0.023 0.000 0.834 5 D CB -0.012 40.798 40.800 0.016 0.000 0.955 5 D HN 0.173 nan 8.370 nan 0.000 0.465 6 K N 1.136 121.546 120.400 0.017 0.000 2.032 6 K HA -0.109 4.211 4.320 -0.001 0.000 0.209 6 K C 2.162 178.768 176.600 0.010 0.000 1.048 6 K CA 0.851 57.145 56.287 0.013 0.000 0.927 6 K CB -0.418 32.091 32.500 0.014 0.000 0.712 6 K HN 0.067 nan 8.250 nan 0.000 0.441 7 I N 0.663 121.250 120.570 0.028 0.000 2.127 7 I HA -0.330 3.840 4.170 -0.001 0.000 0.241 7 I C 2.183 178.279 176.117 -0.036 0.000 1.075 7 I CA 1.365 62.675 61.300 0.017 0.000 1.334 7 I CB -0.315 37.743 38.000 0.097 0.000 1.040 7 I HN 0.180 nan 8.210 nan 0.000 0.405 8 L N 0.295 121.508 121.223 -0.016 0.000 2.013 8 L HA -0.212 4.128 4.340 -0.001 0.000 0.212 8 L C 2.683 179.540 176.870 -0.022 0.000 1.073 8 L CA 1.838 56.653 54.840 -0.041 0.000 0.753 8 L CB -1.349 40.719 42.059 0.015 0.000 0.890 8 L HN 0.372 nan 8.230 nan 0.000 0.432 9 G N -0.692 108.104 108.800 -0.007 0.000 2.421 9 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.216 9 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.216 9 G C 1.594 176.483 174.900 -0.019 0.000 1.171 9 G CA 0.859 45.956 45.100 -0.005 0.000 0.775 9 G HN 0.191 nan 8.290 nan 0.000 0.543 10 V N 1.426 121.320 119.914 -0.034 0.000 2.358 10 V HA -0.067 4.053 4.120 -0.001 0.000 0.246 10 V C 3.306 179.336 176.094 -0.106 0.000 1.047 10 V CA 1.873 64.138 62.300 -0.058 0.000 1.035 10 V CB -0.659 31.131 31.823 -0.056 0.000 0.658 10 V HN 0.475 nan 8.190 nan 0.000 0.452 11 A N -0.041 122.703 122.820 -0.127 0.000 1.883 11 A HA -0.293 4.026 4.320 -0.001 0.000 0.217 11 A C 2.308 179.814 177.584 -0.129 0.000 1.186 11 A CA 2.347 54.236 52.037 -0.247 0.000 0.624 11 A CB -0.537 18.373 19.000 -0.149 0.000 0.822 11 A HN 0.531 nan 8.150 nan 0.000 0.444 12 K N 0.328 120.759 120.400 0.051 0.000 1.987 12 K HA -0.273 4.047 4.320 -0.001 0.000 0.216 12 K C 2.086 178.737 176.600 0.084 0.000 1.051 12 K CA 2.127 58.495 56.287 0.134 0.000 0.942 12 K CB -0.382 32.148 32.500 0.050 0.000 0.722 12 K HN 0.741 nan 8.250 nan 0.000 0.444 13 E N 0.607 120.814 120.200 0.011 0.000 2.209 13 E HA -0.223 4.126 4.350 -0.001 0.000 0.196 13 E C 2.259 178.847 176.600 -0.020 0.000 0.993 13 E CA 1.071 57.471 56.400 -0.002 0.000 0.819 13 E CB -0.375 29.317 29.700 -0.014 0.000 0.745 13 E HN 0.362 nan 8.360 nan 0.000 0.477 14 L N -0.057 121.113 121.223 -0.088 0.000 2.005 14 L HA -0.098 4.241 4.340 -0.001 0.000 0.207 14 L C 2.494 179.310 176.870 -0.091 0.000 1.072 14 L CA 1.340 56.088 54.840 -0.153 0.000 0.744 14 L CB -0.313 41.558 42.059 -0.313 0.000 0.895 14 L HN 0.113 nan 8.230 nan 0.000 0.433 15 F N -0.194 119.777 119.950 0.035 0.000 2.095 15 F HA -0.313 4.213 4.527 -0.001 0.000 0.298 15 F C 2.392 178.222 175.800 0.050 0.000 1.104 15 F CA 1.242 59.289 58.000 0.079 0.000 1.232 15 F CB -0.307 38.811 39.000 0.197 0.000 0.987 15 F HN 0.000 nan 8.300 nan 0.000 0.475 16 I N 0.141 120.829 120.570 0.198 0.000 2.163 16 I HA -0.329 3.841 4.170 -0.001 0.000 0.243 16 I C 2.447 178.601 176.117 0.061 0.000 1.085 16 I CA 1.530 62.882 61.300 0.086 0.000 1.347 16 I CB -0.387 37.629 38.000 0.026 0.000 1.044 16 I HN 0.053 nan 8.210 nan 0.000 0.408 17 K N 1.075 121.502 120.400 0.045 0.000 2.062 17 K HA -0.105 4.214 4.320 -0.001 0.000 0.205 17 K C 1.561 178.180 176.600 0.033 0.000 1.051 17 K CA 1.695 57.997 56.287 0.025 0.000 0.941 17 K CB -0.025 32.478 32.500 0.005 0.000 0.719 17 K HN 0.199 nan 8.250 nan 0.000 0.440 18 N N -0.592 118.136 118.700 0.047 0.000 2.227 18 N HA 0.184 4.924 4.740 -0.001 0.000 0.196 18 N C -0.294 175.265 175.510 0.082 0.000 1.142 18 N CA 0.863 53.939 53.050 0.043 0.000 0.887 18 N CB 1.220 39.711 38.487 0.006 0.000 1.022 18 N HN 0.363 nan 8.380 nan 0.000 0.500 19 G N 0.783 109.672 108.800 0.150 0.000 2.730 19 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.686 19 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.686 19 G C 0.203 175.271 174.900 0.280 0.000 1.343 19 G CA -0.059 45.151 45.100 0.183 0.000 0.826 19 G HN 0.177 nan 8.290 nan 0.000 0.582 20 Y N 1.378 121.736 120.300 0.096 0.000 2.109 20 Y HA -0.110 4.439 4.550 -0.001 0.000 0.285 20 Y C 2.756 178.746 175.900 0.150 0.000 1.131 20 Y CA 2.623 60.750 58.100 0.045 0.000 1.121 20 Y CB -0.222 38.058 38.460 -0.300 0.000 0.987 20 Y HN 0.561 nan 8.280 nan 0.000 0.495 21 N N 0.469 119.207 118.700 0.063 0.000 2.223 21 N HA -0.163 4.577 4.740 -0.001 0.000 0.185 21 N C 1.852 177.326 175.510 -0.060 0.000 1.016 21 N CA 1.322 54.355 53.050 -0.029 0.000 0.863 21 N CB -0.523 38.004 38.487 0.067 0.000 0.983 21 N HN 0.538 nan 8.380 nan 0.000 0.429 22 A N 0.665 123.478 122.820 -0.011 0.000 1.874 22 A HA 0.016 4.335 4.320 -0.001 0.000 0.214 22 A C 1.130 178.685 177.584 -0.048 0.000 1.189 22 A CA 0.682 52.709 52.037 -0.017 0.000 0.615 22 A CB -0.785 18.219 19.000 0.007 0.000 0.830 22 A HN 0.191 nan 8.150 nan 0.000 0.443 23 T N 2.316 116.840 114.554 -0.050 0.000 2.871 23 T HA 0.353 4.702 4.350 -0.001 0.000 0.296 23 T C 0.440 175.051 174.700 -0.148 0.000 0.998 23 T CA 0.762 62.779 62.100 -0.139 0.000 1.162 23 T CB 0.117 68.800 68.868 -0.308 0.000 0.947 23 T HN 0.596 nan 8.240 nan 0.000 0.536 24 T N 0.448 114.925 114.554 -0.128 0.000 2.925 24 T HA 0.316 4.665 4.350 -0.001 0.000 0.285 24 T C 1.563 176.212 174.700 -0.085 0.000 1.021 24 T CA -0.902 61.145 62.100 -0.088 0.000 1.042 24 T CB 1.424 70.259 68.868 -0.055 0.000 1.037 24 T HN 0.347 nan 8.240 nan 0.000 0.481 25 T N 2.093 116.624 114.554 -0.038 0.000 2.759 25 T HA -0.016 4.333 4.350 -0.001 0.000 0.269 25 T C 2.260 176.954 174.700 -0.010 0.000 1.042 25 T CA 1.940 64.035 62.100 -0.009 0.000 1.140 25 T CB -0.973 67.920 68.868 0.041 0.000 0.864 25 T HN 0.879 nan 8.240 nan 0.000 0.455 26 G N 1.006 109.800 108.800 -0.010 0.000 2.440 26 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.218 26 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.218 26 G C 1.446 176.332 174.900 -0.024 0.000 1.154 26 G CA 0.852 45.947 45.100 -0.008 0.000 0.767 26 G HN 0.515 nan 8.290 nan 0.000 0.552 27 E N 0.005 120.176 120.200 -0.048 0.000 2.051 27 E HA -0.076 4.274 4.350 -0.001 0.000 0.192 27 E C 2.550 179.106 176.600 -0.074 0.000 0.991 27 E CA 0.775 57.136 56.400 -0.065 0.000 0.799 27 E CB -0.174 29.471 29.700 -0.092 0.000 0.748 27 E HN 0.465 nan 8.360 nan 0.000 0.449 28 I N 0.683 121.195 120.570 -0.096 0.000 2.208 28 I HA -0.271 3.899 4.170 -0.001 0.000 0.245 28 I C 2.392 178.488 176.117 -0.035 0.000 1.097 28 I CA 0.818 62.060 61.300 -0.096 0.000 1.363 28 I CB -0.343 37.586 38.000 -0.119 0.000 1.051 28 I HN 0.027 nan 8.210 nan 0.000 0.413 29 V N 1.049 120.958 119.914 -0.008 0.000 2.237 29 V HA -0.312 3.808 4.120 -0.001 0.000 0.245 29 V C 2.577 178.679 176.094 0.012 0.000 1.046 29 V CA 2.151 64.465 62.300 0.023 0.000 1.007 29 V CB -0.578 31.266 31.823 0.035 0.000 0.638 29 V HN 0.339 nan 8.190 nan 0.000 0.445 30 K N 0.168 120.567 120.400 -0.001 0.000 2.026 30 K HA -0.089 4.230 4.320 -0.001 0.000 0.208 30 K C 1.916 178.511 176.600 -0.007 0.000 1.048 30 K CA 1.679 57.965 56.287 -0.003 0.000 0.929 30 K CB -0.626 31.869 32.500 -0.008 0.000 0.713 30 K HN 0.382 nan 8.250 nan 0.000 0.439 31 L N 0.712 121.923 121.223 -0.020 0.000 2.191 31 L HA -0.112 4.228 4.340 -0.001 0.000 0.212 31 L C 1.730 178.591 176.870 -0.015 0.000 1.103 31 L CA 1.440 56.266 54.840 -0.023 0.000 0.769 31 L CB -0.366 41.669 42.059 -0.040 0.000 0.908 31 L HN 0.269 nan 8.230 nan 0.000 0.438 32 S N -1.846 113.848 115.700 -0.009 0.000 2.575 32 S HA 0.037 4.506 4.470 -0.001 0.000 0.215 32 S C 0.562 175.171 174.600 0.014 0.000 0.966 32 S CA -0.341 57.861 58.200 0.003 0.000 0.911 32 S CB 0.004 63.210 63.200 0.009 0.000 0.780 32 S HN 0.412 nan 8.310 nan 0.000 0.514 33 E N 0.381 120.588 120.200 0.012 0.000 2.389 33 E HA -0.187 4.162 4.350 -0.001 0.000 0.243 33 E C 0.121 176.738 176.600 0.028 0.000 1.154 33 E CA 0.683 57.093 56.400 0.016 0.000 0.723 33 E CB -1.938 27.770 29.700 0.012 0.000 1.261 33 E HN 0.555 nan 8.360 nan 0.000 0.390 34 S N -0.546 115.177 115.700 0.038 0.000 3.617 34 S HA 0.692 5.162 4.470 -0.001 0.000 0.220 34 S C -0.478 174.157 174.600 0.058 0.000 1.040 34 S CA 0.342 58.577 58.200 0.058 0.000 1.454 34 S CB 1.469 64.720 63.200 0.085 0.000 1.045 34 S HN 0.424 nan 8.310 nan 0.000 0.658 35 S N -0.502 115.247 115.700 0.081 0.000 2.543 35 S HA 0.447 4.917 4.470 -0.001 0.000 0.274 35 S C -0.173 174.492 174.600 0.108 0.000 1.149 35 S CA -0.845 57.401 58.200 0.076 0.000 0.866 35 S CB 1.334 64.571 63.200 0.061 0.000 1.111 35 S HN 0.608 nan 8.310 nan 0.000 0.457 36 K N 1.318 121.776 120.400 0.096 0.000 2.089 36 K HA -0.132 4.187 4.320 -0.001 0.000 0.210 36 K C 2.170 178.873 176.600 0.172 0.000 1.048 36 K CA 1.954 58.315 56.287 0.123 0.000 0.926 36 K CB -0.830 31.722 32.500 0.086 0.000 0.714 36 K HN 0.784 nan 8.250 nan 0.000 0.448 37 G N 1.491 110.373 108.800 0.137 0.000 2.514 37 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.217 37 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.217 37 G C 1.365 176.400 174.900 0.224 0.000 1.198 37 G CA 1.330 46.527 45.100 0.162 0.000 0.780 37 G HN 0.291 nan 8.290 nan 0.000 0.565 38 N N -0.024 118.786 118.700 0.183 0.000 2.289 38 N HA 0.005 4.745 4.740 -0.001 0.000 0.184 38 N C 2.100 177.837 175.510 0.379 0.000 1.016 38 N CA 0.719 53.907 53.050 0.229 0.000 0.872 38 N CB -0.216 38.389 38.487 0.197 0.000 0.973 38 N HN 0.387 nan 8.380 nan 0.000 0.433 39 L N -0.949 120.482 121.223 0.347 0.000 2.005 39 L HA -0.156 4.183 4.340 -0.001 0.000 0.207 39 L C 1.965 179.076 176.870 0.401 0.000 1.072 39 L CA 1.227 56.323 54.840 0.426 0.000 0.744 39 L CB -0.495 41.754 42.059 0.315 0.000 0.895 39 L HN 0.239 nan 8.230 nan 0.000 0.433 40 Y N -0.750 119.685 120.300 0.225 0.000 2.207 40 Y HA -0.374 4.175 4.550 -0.001 0.000 0.287 40 Y C 2.430 178.404 175.900 0.123 0.000 1.156 40 Y CA 2.048 60.249 58.100 0.168 0.000 1.182 40 Y CB -0.557 37.977 38.460 0.124 0.000 0.979 40 Y HN 0.334 nan 8.280 nan 0.000 0.521 41 Y N -0.193 120.112 120.300 0.008 0.000 2.181 41 Y HA -0.257 4.292 4.550 -0.001 0.000 0.288 41 Y C 2.184 177.858 175.900 -0.377 0.000 1.146 41 Y CA 2.471 60.455 58.100 -0.193 0.000 1.164 41 Y CB -0.661 37.676 38.460 -0.205 0.000 0.982 41 Y HN 0.280 nan 8.280 nan 0.000 0.515 42 H N -2.311 116.604 119.070 -0.258 0.000 2.415 42 H HA 0.073 4.628 4.556 -0.001 0.000 0.297 42 H C 1.089 175.894 175.328 -0.873 0.000 1.048 42 H CA 2.017 57.638 56.048 -0.712 0.000 1.365 42 H CB -0.002 29.191 29.762 -0.949 0.000 1.421 42 H HN 0.366 nan 8.280 nan 0.000 0.533 43 F N -1.276 118.676 119.950 0.004 0.000 2.711 43 F HA 0.212 4.738 4.527 -0.001 0.000 0.296 43 F C 1.130 176.869 175.800 -0.103 0.000 1.096 43 F CA -0.156 57.833 58.000 -0.018 0.000 1.280 43 F CB 0.737 39.776 39.000 0.065 0.000 1.060 43 F HN -0.194 nan 8.300 nan 0.000 0.608 44 K N -0.351 119.997 120.400 -0.086 0.000 8.679 44 K HA -0.201 4.118 4.320 -0.001 0.000 0.496 44 K C 0.464 177.157 176.600 0.155 0.000 0.364 44 K CA 2.048 58.190 56.287 -0.242 0.000 1.960 44 K CB -1.726 30.624 32.500 -0.250 0.000 0.676 44 K HN 0.438 nan 8.250 nan 0.000 0.974 45 T N -2.216 112.444 114.554 0.176 0.000 2.916 45 T HA 0.549 4.899 4.350 -0.001 0.000 0.292 45 T C 0.686 175.511 174.700 0.209 0.000 1.064 45 T CA -0.363 61.859 62.100 0.204 0.000 1.011 45 T CB 2.407 71.381 68.868 0.176 0.000 1.152 45 T HN 0.306 nan 8.240 nan 0.000 0.510 46 K N 0.287 120.816 120.400 0.214 0.000 2.097 46 K HA -0.125 4.195 4.320 -0.001 0.000 0.205 46 K C 1.711 178.507 176.600 0.328 0.000 1.050 46 K CA 1.522 57.958 56.287 0.249 0.000 0.938 46 K CB -0.203 32.425 32.500 0.214 0.000 0.718 46 K HN 0.681 nan 8.250 nan 0.000 0.442 47 E N 0.763 121.134 120.200 0.286 0.000 2.086 47 E HA -0.227 4.123 4.350 -0.001 0.000 0.200 47 E C 1.843 178.533 176.600 0.150 0.000 1.012 47 E CA 1.583 58.087 56.400 0.174 0.000 0.812 47 E CB -0.149 29.520 29.700 -0.052 0.000 0.743 47 E HN 0.301 nan 8.360 nan 0.000 0.453 48 N N -0.058 118.728 118.700 0.142 0.000 2.173 48 N HA -0.082 4.657 4.740 -0.001 0.000 0.184 48 N C 1.748 177.330 175.510 0.120 0.000 1.025 48 N CA 0.468 53.597 53.050 0.132 0.000 0.852 48 N CB -0.167 38.412 38.487 0.153 0.000 0.998 48 N HN 0.104 nan 8.380 nan 0.000 0.427 49 L N 0.815 122.098 121.223 0.100 0.000 2.021 49 L HA -0.166 4.174 4.340 -0.001 0.000 0.215 49 L C 2.118 178.918 176.870 -0.115 0.000 1.074 49 L CA 1.658 56.379 54.840 -0.198 0.000 0.760 49 L CB -1.350 40.506 42.059 -0.338 0.000 0.889 49 L HN 0.175 nan 8.230 nan 0.000 0.433 50 F N -0.664 119.175 119.950 -0.186 0.000 2.126 50 F HA -0.246 4.281 4.527 -0.000 0.000 0.299 50 F C 2.172 177.705 175.800 -0.445 0.000 1.096 50 F CA 1.725 59.477 58.000 -0.413 0.000 1.255 50 F CB -0.126 38.407 39.000 -0.778 0.000 0.997 50 F HN 0.083 nan 8.300 nan 0.000 0.479 51 L N -0.114 120.933 121.223 -0.293 0.000 2.079 51 L HA -0.217 4.123 4.340 -0.001 0.000 0.210 51 L C 2.457 179.211 176.870 -0.193 0.000 1.081 51 L CA 1.264 55.957 54.840 -0.245 0.000 0.752 51 L CB -0.775 41.255 42.059 -0.048 0.000 0.896 51 L HN 0.168 nan 8.230 nan 0.000 0.433 52 E N 0.335 120.475 120.200 -0.101 0.000 2.077 52 E HA -0.191 4.158 4.350 -0.001 0.000 0.193 52 E C 2.291 178.831 176.600 -0.099 0.000 0.989 52 E CA 1.208 57.597 56.400 -0.018 0.000 0.800 52 E CB -0.147 29.652 29.700 0.166 0.000 0.746 52 E HN 0.535 nan 8.360 nan 0.000 0.452 53 I N 0.824 121.265 120.570 -0.214 0.000 2.127 53 I HA -0.311 3.859 4.170 -0.001 0.000 0.241 53 I C 2.330 178.276 176.117 -0.286 0.000 1.075 53 I CA 0.903 62.051 61.300 -0.253 0.000 1.334 53 I CB -0.320 37.462 38.000 -0.363 0.000 1.040 53 I HN 0.077 nan 8.210 nan 0.000 0.405 54 L N 0.624 121.570 121.223 -0.462 0.000 2.129 54 L HA -0.250 4.090 4.340 -0.001 0.000 0.212 54 L C 2.108 178.874 176.870 -0.173 0.000 1.087 54 L CA 1.832 56.458 54.840 -0.358 0.000 0.757 54 L CB -1.213 40.581 42.059 -0.442 0.000 0.896 54 L HN 0.303 nan 8.230 nan 0.000 0.434 55 N N -0.957 117.668 118.700 -0.126 0.000 2.250 55 N HA -0.098 4.641 4.740 -0.001 0.000 0.181 55 N C 1.778 177.282 175.510 -0.011 0.000 1.017 55 N CA 0.564 53.586 53.050 -0.046 0.000 0.866 55 N CB 0.096 38.571 38.487 -0.020 0.000 0.985 55 N HN 0.096 nan 8.380 nan 0.000 0.429 56 I N 1.371 121.929 120.570 -0.019 0.000 2.179 56 I HA -0.193 3.977 4.170 -0.001 0.000 0.242 56 I C 1.905 178.043 176.117 0.034 0.000 1.088 56 I CA 1.298 62.606 61.300 0.012 0.000 1.357 56 I CB -1.006 36.998 38.000 0.006 0.000 1.051 56 I HN 0.305 nan 8.210 nan 0.000 0.409 57 E N 0.502 120.712 120.200 0.018 0.000 2.072 57 E HA -0.256 4.094 4.350 -0.001 0.000 0.191 57 E C 1.941 178.592 176.600 0.085 0.000 0.985 57 E CA 1.169 57.608 56.400 0.066 0.000 0.801 57 E CB -0.281 29.461 29.700 0.070 0.000 0.750 57 E HN 0.502 nan 8.360 nan 0.000 0.452 58 E N 1.366 121.589 120.200 0.038 0.000 2.086 58 E HA -0.186 4.164 4.350 -0.001 0.000 0.200 58 E C 1.981 178.692 176.600 0.186 0.000 1.012 58 E CA 2.226 58.675 56.400 0.081 0.000 0.812 58 E CB -0.301 29.421 29.700 0.037 0.000 0.743 58 E HN 0.025 nan 8.360 nan 0.000 0.453 59 S N 0.189 115.968 115.700 0.133 0.000 2.387 59 S HA -0.048 4.421 4.470 -0.001 0.000 0.226 59 S C 1.692 176.379 174.600 0.145 0.000 1.026 59 S CA 0.954 59.234 58.200 0.134 0.000 0.972 59 S CB -0.165 63.088 63.200 0.088 0.000 0.814 59 S HN 0.220 nan 8.310 nan 0.000 0.477 60 K N 0.803 121.289 120.400 0.144 0.000 2.147 60 K HA -0.091 4.229 4.320 -0.001 0.000 0.205 60 K C 1.768 178.482 176.600 0.190 0.000 1.049 60 K CA 0.741 57.112 56.287 0.141 0.000 0.936 60 K CB -0.313 32.270 32.500 0.137 0.000 0.722 60 K HN 0.611 nan 8.250 nan 0.000 0.446 61 W N 2.341 123.671 121.300 0.050 0.000 2.378 61 W HA -0.175 4.485 4.660 -0.000 0.000 0.313 61 W C 1.648 178.261 176.519 0.156 0.000 1.197 61 W CA 1.236 58.620 57.345 0.064 0.000 1.304 61 W CB -0.165 29.296 29.460 0.002 0.000 1.148 61 W HN 0.160 nan 8.180 nan 0.000 0.494 62 Q N 0.322 120.267 119.800 0.241 0.000 2.135 62 Q HA -0.276 4.064 4.340 -0.001 0.000 0.204 62 Q C 2.241 178.286 176.000 0.076 0.000 0.981 62 Q CA 2.094 58.000 55.803 0.171 0.000 0.856 62 Q CB -0.459 28.421 28.738 0.236 0.000 0.902 62 Q HN 0.445 nan 8.270 nan 0.000 0.425 63 E N 0.697 120.935 120.200 0.063 0.000 2.058 63 E HA -0.265 4.085 4.350 -0.001 0.000 0.194 63 E C 1.961 178.545 176.600 -0.026 0.000 0.997 63 E CA 1.268 57.680 56.400 0.020 0.000 0.801 63 E CB 0.109 29.831 29.700 0.037 0.000 0.746 63 E HN 0.363 nan 8.360 nan 0.000 0.450 64 Q N -0.110 119.664 119.800 -0.044 0.000 2.050 64 Q HA -0.177 4.163 4.340 -0.001 0.000 0.202 64 Q C 1.889 177.820 176.000 -0.114 0.000 0.980 64 Q CA 1.738 57.490 55.803 -0.086 0.000 0.840 64 Q CB -0.388 28.292 28.738 -0.097 0.000 0.898 64 Q HN 0.537 nan 8.270 nan 0.000 0.424 65 W N 1.891 122.919 121.300 -0.454 0.000 2.333 65 W HA -0.278 4.382 4.660 -0.000 0.000 0.316 65 W C 1.983 178.381 176.519 -0.200 0.000 1.215 65 W CA 1.430 58.536 57.345 -0.398 0.000 1.278 65 W CB -0.127 29.063 29.460 -0.450 0.000 1.154 65 W HN 0.084 nan 8.180 nan 0.000 0.486 66 K N 0.473 120.680 120.400 -0.322 0.000 2.127 66 K HA -0.297 4.022 4.320 -0.001 0.000 0.208 66 K C 2.313 178.703 176.600 -0.351 0.000 1.047 66 K CA 2.145 58.199 56.287 -0.388 0.000 0.927 66 K CB -0.525 31.873 32.500 -0.170 0.000 0.716 66 K HN 0.142 nan 8.250 nan 0.000 0.450 67 S N 0.107 115.662 115.700 -0.243 0.000 2.377 67 S HA -0.126 4.344 4.470 -0.001 0.000 0.223 67 S C 1.866 176.337 174.600 -0.214 0.000 1.030 67 S CA 1.328 59.417 58.200 -0.185 0.000 0.970 67 S CB -0.197 62.938 63.200 -0.109 0.000 0.830 67 S HN 0.417 nan 8.310 nan 0.000 0.473 68 E N 1.485 121.549 120.200 -0.228 0.000 2.152 68 E HA -0.115 4.234 4.350 -0.001 0.000 0.192 68 E C 2.176 178.598 176.600 -0.296 0.000 0.983 68 E CA 1.375 57.677 56.400 -0.164 0.000 0.818 68 E CB -0.350 29.347 29.700 -0.006 0.000 0.758 68 E HN 0.866 nan 8.360 nan 0.000 0.467 69 Q N -0.060 119.327 119.800 -0.688 0.000 2.436 69 Q HA -0.078 4.262 4.340 -0.001 0.000 0.209 69 Q C 1.504 177.265 176.000 -0.399 0.000 0.965 69 Q CA 0.559 55.878 55.803 -0.806 0.000 0.910 69 Q CB -0.058 27.743 28.738 -1.562 0.000 0.980 69 Q HN 0.222 nan 8.270 nan 0.000 0.491 70 I N 1.922 122.311 120.570 -0.302 0.000 2.264 70 I HA -0.251 3.919 4.170 -0.001 0.000 0.248 70 I C 1.945 177.988 176.117 -0.123 0.000 1.111 70 I CA 1.499 62.690 61.300 -0.183 0.000 1.382 70 I CB -0.716 37.196 38.000 -0.147 0.000 1.060 70 I HN 0.323 nan 8.210 nan 0.000 0.418 71 K N 0.750 121.085 120.400 -0.108 0.000 2.152 71 K HA -0.069 4.250 4.320 -0.001 0.000 0.206 71 K C 0.948 177.528 176.600 -0.034 0.000 1.048 71 K CA 1.090 57.345 56.287 -0.054 0.000 0.933 71 K CB -0.141 32.343 32.500 -0.026 0.000 0.721 71 K HN 0.278 nan 8.250 nan 0.000 0.447 72 A N 1.619 124.416 122.820 -0.039 0.000 2.260 72 A HA 0.131 4.450 4.320 -0.001 0.000 0.312 72 A C 0.773 178.346 177.584 -0.019 0.000 1.321 72 A CA -0.486 51.554 52.037 0.006 0.000 0.928 72 A CB 0.806 19.852 19.000 0.077 0.000 1.158 72 A HN 0.108 nan 8.150 nan 0.000 0.542 73 K N 1.920 122.311 120.400 -0.015 0.000 1.980 73 K HA -0.069 4.251 4.320 -0.001 0.000 0.208 73 K C 1.155 177.740 176.600 -0.025 0.000 1.043 73 K CA 1.829 58.098 56.287 -0.030 0.000 0.938 73 K CB -0.204 32.279 32.500 -0.030 0.000 0.724 73 K HN 0.786 nan 8.250 nan 0.000 0.438 74 T N -1.033 113.515 114.554 -0.010 0.000 2.899 74 T HA 0.145 4.494 4.350 -0.001 0.000 0.284 74 T C 0.904 175.621 174.700 0.027 0.000 1.004 74 T CA -0.775 61.311 62.100 -0.022 0.000 1.043 74 T CB 1.128 69.974 68.868 -0.038 0.000 1.013 74 T HN 0.132 nan 8.240 nan 0.000 0.518 75 N N 0.448 119.139 118.700 -0.016 0.000 2.289 75 N HA -0.104 4.636 4.740 -0.001 0.000 0.184 75 N C 1.956 177.650 175.510 0.306 0.000 1.016 75 N CA 0.749 53.855 53.050 0.094 0.000 0.872 75 N CB -0.315 38.169 38.487 -0.005 0.000 0.973 75 N HN 0.665 nan 8.380 nan 0.000 0.433 76 R N 1.536 122.172 120.500 0.225 0.000 2.073 76 R HA -0.102 4.238 4.340 -0.001 0.000 0.234 76 R C 1.734 178.318 176.300 0.473 0.000 1.134 76 R CA 1.440 57.808 56.100 0.446 0.000 0.952 76 R CB 0.051 30.527 30.300 0.294 0.000 0.850 76 R HN 0.263 nan 8.270 nan 0.000 0.433 77 E N 0.098 120.464 120.200 0.276 0.000 2.077 77 E HA -0.188 4.162 4.350 -0.001 0.000 0.193 77 E C 2.001 178.799 176.600 0.331 0.000 0.989 77 E CA 1.400 57.943 56.400 0.238 0.000 0.800 77 E CB 0.065 29.829 29.700 0.107 0.000 0.746 77 E HN 0.335 nan 8.360 nan 0.000 0.452 78 K N 0.327 120.916 120.400 0.315 0.000 2.009 78 K HA -0.182 4.137 4.320 -0.001 0.000 0.210 78 K C 2.053 178.916 176.600 0.438 0.000 1.049 78 K CA 1.384 57.900 56.287 0.382 0.000 0.929 78 K CB -0.357 32.332 32.500 0.315 0.000 0.714 78 K HN 0.067 nan 8.250 nan 0.000 0.440 79 F N 0.948 121.047 119.950 0.247 0.000 2.120 79 F HA -0.284 4.242 4.527 -0.001 0.000 0.300 79 F C 1.981 177.917 175.800 0.226 0.000 1.095 79 F CA 1.489 59.588 58.000 0.166 0.000 1.249 79 F CB -0.433 38.641 39.000 0.123 0.000 0.995 79 F HN 0.028 nan 8.300 nan 0.000 0.480 80 Y N -0.664 119.772 120.300 0.228 0.000 2.145 80 Y HA -0.246 4.304 4.550 -0.001 0.000 0.286 80 Y C 2.296 178.237 175.900 0.069 0.000 1.145 80 Y CA 1.746 59.913 58.100 0.111 0.000 1.148 80 Y CB -0.623 37.943 38.460 0.177 0.000 0.981 80 Y HN 0.184 nan 8.280 nan 0.000 0.507 81 L N -1.297 120.117 121.223 0.318 0.000 2.072 81 L HA -0.192 4.147 4.340 -0.001 0.000 0.205 81 L C 2.087 179.070 176.870 0.188 0.000 1.079 81 L CA 1.641 56.643 54.840 0.271 0.000 0.752 81 L CB -1.133 41.134 42.059 0.347 0.000 0.906 81 L HN 0.277 nan 8.230 nan 0.000 0.436 82 Y N 0.738 121.004 120.300 -0.058 0.000 2.145 82 Y HA -0.267 4.283 4.550 -0.001 0.000 0.286 82 Y C 2.397 178.162 175.900 -0.226 0.000 1.145 82 Y CA 2.117 59.970 58.100 -0.413 0.000 1.148 82 Y CB -0.338 37.668 38.460 -0.756 0.000 0.981 82 Y HN 0.361 nan 8.280 nan 0.000 0.507 83 N N 0.497 119.115 118.700 -0.136 0.000 2.223 83 N HA -0.167 4.573 4.740 -0.001 0.000 0.185 83 N C 1.672 177.118 175.510 -0.108 0.000 1.016 83 N CA 1.696 54.654 53.050 -0.153 0.000 0.863 83 N CB -0.380 37.977 38.487 -0.216 0.000 0.983 83 N HN 0.577 nan 8.380 nan 0.000 0.429 84 E N 0.184 120.359 120.200 -0.041 0.000 2.047 84 E HA -0.073 4.277 4.350 -0.001 0.000 0.191 84 E C 1.799 178.389 176.600 -0.018 0.000 0.987 84 E CA 0.541 56.943 56.400 0.003 0.000 0.799 84 E CB -0.070 29.671 29.700 0.068 0.000 0.752 84 E HN 0.103 nan 8.360 nan 0.000 0.449 85 L N 0.834 122.041 121.223 -0.027 0.000 2.046 85 L HA -0.194 4.146 4.340 -0.001 0.000 0.208 85 L C 2.353 179.220 176.870 -0.004 0.000 1.077 85 L CA 1.485 56.330 54.840 0.009 0.000 0.747 85 L CB -0.373 41.689 42.059 0.004 0.000 0.896 85 L HN -0.005 nan 8.230 nan 0.000 0.432 86 S N -0.660 114.967 115.700 -0.121 0.000 2.368 86 S HA -0.180 4.290 4.470 -0.001 0.000 0.225 86 S C 1.829 176.317 174.600 -0.187 0.000 1.030 86 S CA 1.343 59.411 58.200 -0.220 0.000 0.999 86 S CB -0.488 62.540 63.200 -0.286 0.000 0.844 86 S HN 0.331 nan 8.310 nan 0.000 0.459 87 L N 2.346 123.497 121.223 -0.120 0.000 2.046 87 L HA -0.109 4.231 4.340 -0.001 0.000 0.208 87 L C 2.468 179.325 176.870 -0.022 0.000 1.077 87 L CA 2.346 57.143 54.840 -0.073 0.000 0.747 87 L CB -1.554 40.486 42.059 -0.032 0.000 0.896 87 L HN 0.484 nan 8.230 nan 0.000 0.432 88 T N -4.895 109.639 114.554 -0.034 0.000 2.737 88 T HA -0.173 4.177 4.350 -0.001 0.000 0.265 88 T C 1.875 176.426 174.700 -0.249 0.000 1.038 88 T CA 1.533 63.604 62.100 -0.049 0.000 1.144 88 T CB -1.239 67.619 68.868 -0.017 0.000 0.866 88 T HN 0.322 nan 8.240 nan 0.000 0.434 89 T N 2.685 117.053 114.554 -0.310 0.000 2.567 89 T HA -0.303 4.047 4.350 -0.001 0.000 0.261 89 T C 1.884 176.343 174.700 -0.402 0.000 1.123 89 T CA 2.711 64.537 62.100 -0.457 0.000 1.166 89 T CB -0.725 67.973 68.868 -0.283 0.000 0.860 89 T HN 0.896 nan 8.240 nan 0.000 0.436 90 E N 0.097 120.154 120.200 -0.237 0.000 2.171 90 E HA -0.216 4.134 4.350 -0.001 0.000 0.197 90 E C 1.822 178.343 176.600 -0.131 0.000 0.997 90 E CA 1.747 58.042 56.400 -0.175 0.000 0.810 90 E CB -0.929 28.648 29.700 -0.205 0.000 0.738 90 E HN 0.727 nan 8.360 nan 0.000 0.467 91 Y N -0.402 119.779 120.300 -0.199 0.000 2.274 91 Y HA -0.177 4.373 4.550 -0.001 0.000 0.290 91 Y C 1.360 177.276 175.900 0.027 0.000 1.145 91 Y CA 1.828 59.875 58.100 -0.089 0.000 1.203 91 Y CB -0.103 38.310 38.460 -0.079 0.000 0.984 91 Y HN 0.419 nan 8.280 nan 0.000 0.533 92 Y N -5.051 115.383 120.300 0.223 0.000 2.672 92 Y HA 0.280 4.830 4.550 -0.001 0.000 0.252 92 Y C -0.623 175.382 175.900 0.174 0.000 1.132 92 Y CA -1.980 56.221 58.100 0.167 0.000 1.228 92 Y CB -1.255 37.291 38.460 0.142 0.000 1.310 92 Y HN 0.002 nan 8.280 nan 0.000 0.549 93 Y N 5.211 125.573 120.300 0.103 0.000 2.480 93 Y HA 0.325 4.875 4.550 -0.001 0.000 0.341 93 Y C -1.640 174.303 175.900 0.073 0.000 1.031 93 Y CA -2.185 55.972 58.100 0.096 0.000 1.295 93 Y CB 1.328 39.769 38.460 -0.032 0.000 1.162 93 Y HN -0.008 nan 8.280 nan 0.000 0.523 94 P HA -0.094 nan 4.420 nan 0.000 0.219 94 P C 1.365 178.481 177.300 -0.306 0.000 1.154 94 P CA 1.029 64.002 63.100 -0.212 0.000 0.826 94 P CB 0.338 31.961 31.700 -0.129 0.000 0.795 95 L N -0.737 120.099 121.223 -0.644 0.000 2.362 95 L HA -0.185 4.155 4.340 -0.001 0.000 0.219 95 L C 2.630 179.400 176.870 -0.166 0.000 1.134 95 L CA 0.852 55.470 54.840 -0.371 0.000 0.807 95 L CB -0.739 41.066 42.059 -0.425 0.000 0.927 95 L HN -0.024 nan 8.230 nan 0.000 0.447 96 Q N 0.913 120.614 119.800 -0.166 0.000 2.105 96 Q HA -0.318 4.021 4.340 -0.001 0.000 0.217 96 Q C 1.822 177.831 176.000 0.015 0.000 1.029 96 Q CA 2.582 58.410 55.803 0.041 0.000 0.899 96 Q CB -0.223 28.547 28.738 0.052 0.000 1.000 96 Q HN 0.516 nan 8.270 nan 0.000 0.414 97 N N -0.936 117.763 118.700 -0.002 0.000 2.216 97 N HA -0.073 4.667 4.740 -0.001 0.000 0.183 97 N C 1.544 177.077 175.510 0.039 0.000 1.017 97 N CA 1.170 54.226 53.050 0.009 0.000 0.861 97 N CB -0.329 38.161 38.487 0.005 0.000 0.986 97 N HN 0.412 nan 8.380 nan 0.000 0.428 98 A N 1.339 124.197 122.820 0.064 0.000 2.015 98 A HA -0.006 4.314 4.320 -0.001 0.000 0.219 98 A C 2.243 179.864 177.584 0.063 0.000 1.163 98 A CA 0.638 52.722 52.037 0.079 0.000 0.646 98 A CB -0.472 18.619 19.000 0.153 0.000 0.806 98 A HN 0.149 nan 8.150 nan 0.000 0.448 99 I N 0.008 120.671 120.570 0.155 0.000 2.286 99 I HA -0.191 3.978 4.170 -0.001 0.000 0.245 99 I C 1.966 178.187 176.117 0.173 0.000 1.104 99 I CA 0.665 62.090 61.300 0.209 0.000 1.397 99 I CB -0.205 37.877 38.000 0.137 0.000 1.072 99 I HN 0.218 nan 8.210 nan 0.000 0.417 100 I N 0.681 121.315 120.570 0.107 0.000 2.226 100 I HA -0.245 3.925 4.170 -0.001 0.000 0.245 100 I C 2.408 178.573 176.117 0.080 0.000 1.100 100 I CA 1.512 62.877 61.300 0.108 0.000 1.374 100 I CB -1.530 36.488 38.000 0.029 0.000 1.057 100 I HN 0.327 nan 8.210 nan 0.000 0.413 101 E N 0.437 120.667 120.200 0.050 0.000 2.033 101 E HA -0.279 4.071 4.350 -0.001 0.000 0.199 101 E C 2.229 178.833 176.600 0.006 0.000 1.011 101 E CA 1.759 58.179 56.400 0.033 0.000 0.815 101 E CB -0.362 29.380 29.700 0.070 0.000 0.755 101 E HN 0.426 nan 8.360 nan 0.000 0.451 102 F N 0.560 120.354 119.950 -0.261 0.000 2.069 102 F HA -0.305 4.222 4.527 -0.000 0.000 0.298 102 F C 2.408 178.208 175.800 0.001 0.000 1.113 102 F CA 1.664 59.422 58.000 -0.403 0.000 1.214 102 F CB -0.391 38.076 39.000 -0.888 0.000 0.978 102 F HN 0.089 nan 8.300 nan 0.000 0.474 103 Y N 1.576 121.878 120.300 0.003 0.000 2.151 103 Y HA -0.276 4.274 4.550 -0.000 0.000 0.284 103 Y C 2.766 178.640 175.900 -0.044 0.000 1.166 103 Y CA 2.203 60.285 58.100 -0.030 0.000 1.163 103 Y CB -1.275 37.183 38.460 -0.002 0.000 0.974 103 Y HN 0.267 nan 8.280 nan 0.000 0.511 104 T N -2.829 111.644 114.554 -0.134 0.000 3.043 104 T HA -0.037 4.312 4.350 -0.001 0.000 0.263 104 T C 1.705 176.363 174.700 -0.071 0.000 1.094 104 T CA 0.947 62.971 62.100 -0.125 0.000 1.127 104 T CB -0.252 68.541 68.868 -0.125 0.000 0.905 104 T HN 0.404 nan 8.240 nan 0.000 0.490 105 E N -0.437 119.655 120.200 -0.181 0.000 2.435 105 E HA 0.040 4.389 4.350 -0.001 0.000 0.195 105 E C 0.295 176.468 176.600 -0.711 0.000 1.029 105 E CA 0.483 56.650 56.400 -0.387 0.000 0.865 105 E CB 0.200 29.686 29.700 -0.357 0.000 0.833 105 E HN 0.742 nan 8.360 nan 0.000 0.510 106 Y N -1.934 118.180 120.300 -0.310 0.000 2.437 106 Y HA 0.058 4.608 4.550 -0.000 0.000 0.266 106 Y C 0.717 176.507 175.900 -0.183 0.000 1.077 106 Y CA -0.654 57.259 58.100 -0.312 0.000 1.235 106 Y CB 0.120 38.247 38.460 -0.555 0.000 1.303 106 Y HN 0.006 nan 8.280 nan 0.000 0.536 110 N N 1.108 119.817 118.700 0.015 0.000 2.453 110 N HA -0.074 4.665 4.740 -0.001 0.000 0.183 110 N C 1.844 177.381 175.510 0.044 0.000 1.041 110 N CA 1.630 54.698 53.050 0.031 0.000 0.900 110 N CB -0.235 38.264 38.487 0.021 0.000 0.961 110 N HN 0.563 nan 8.380 nan 0.000 0.443 111 S N 0.392 116.120 115.700 0.046 0.000 2.336 111 S HA 0.087 4.557 4.470 -0.001 0.000 0.216 111 S C 1.857 176.494 174.600 0.062 0.000 1.032 111 S CA 0.843 59.074 58.200 0.050 0.000 0.973 111 S CB -0.090 63.140 63.200 0.050 0.000 0.888 111 S HN 0.513 nan 8.310 nan 0.000 0.455 112 I N 2.619 123.230 120.570 0.068 0.000 2.286 112 I HA -0.115 4.055 4.170 -0.001 0.000 0.248 112 I C 2.196 178.374 176.117 0.101 0.000 1.115 112 I CA 1.184 62.529 61.300 0.075 0.000 1.392 112 I CB -1.445 36.573 38.000 0.030 0.000 1.065 112 I HN 0.284 nan 8.210 nan 0.000 0.418 113 N N 1.236 119.997 118.700 0.101 0.000 2.289 113 N HA -0.188 4.552 4.740 -0.001 0.000 0.184 113 N C 1.899 177.471 175.510 0.104 0.000 1.016 113 N CA 1.636 54.762 53.050 0.126 0.000 0.872 113 N CB 0.007 38.572 38.487 0.130 0.000 0.973 113 N HN 0.459 nan 8.380 nan 0.000 0.433 114 E N 0.943 121.192 120.200 0.080 0.000 2.033 114 E HA -0.247 4.102 4.350 -0.001 0.000 0.199 114 E C 1.915 178.554 176.600 0.066 0.000 1.011 114 E CA 2.003 58.442 56.400 0.065 0.000 0.815 114 E CB -0.841 28.891 29.700 0.053 0.000 0.755 114 E HN 0.581 nan 8.360 nan 0.000 0.451 115 K N -0.709 119.734 120.400 0.072 0.000 2.217 115 K HA 0.149 4.468 4.320 -0.001 0.000 0.202 115 K C 2.463 179.105 176.600 0.071 0.000 1.051 115 K CA 1.266 57.593 56.287 0.066 0.000 0.952 115 K CB -0.057 32.484 32.500 0.068 0.000 0.736 115 K HN 0.322 nan 8.250 nan 0.000 0.453 116 M N 0.762 120.422 119.600 0.100 0.000 2.159 116 M HA -0.170 4.309 4.480 -0.001 0.000 0.263 116 M C 1.427 177.757 176.300 0.049 0.000 1.063 116 M CA 1.453 56.808 55.300 0.093 0.000 1.110 116 M CB -0.360 32.331 32.600 0.152 0.000 1.374 116 M HN 0.131 nan 8.290 nan 0.000 0.411 117 N N 1.052 119.788 118.700 0.061 0.000 2.080 117 N HA -0.131 4.609 4.740 -0.001 0.000 0.189 117 N C 2.022 177.557 175.510 0.041 0.000 1.036 117 N CA 2.334 55.412 53.050 0.048 0.000 0.846 117 N CB -0.732 37.788 38.487 0.055 0.000 1.015 117 N HN 0.317 nan 8.380 nan 0.000 0.423 118 K N 0.768 121.193 120.400 0.043 0.000 2.228 118 K HA -0.078 4.241 4.320 -0.001 0.000 0.205 118 K C 1.903 178.527 176.600 0.040 0.000 1.045 118 K CA 1.444 57.755 56.287 0.041 0.000 0.931 118 K CB -1.129 31.394 32.500 0.039 0.000 0.727 118 K HN 0.152 nan 8.250 nan 0.000 0.458 119 L N 0.594 121.835 121.223 0.030 0.000 2.240 119 L HA 0.068 4.408 4.340 -0.001 0.000 0.211 119 L C 2.434 179.317 176.870 0.022 0.000 1.106 119 L CA 1.942 56.791 54.840 0.016 0.000 0.793 119 L CB -0.250 41.802 42.059 -0.013 0.000 0.927 119 L HN 0.611 nan 8.230 nan 0.000 0.446 120 Q N -1.169 118.647 119.800 0.027 0.000 2.331 120 Q HA -0.108 4.232 4.340 -0.001 0.000 0.203 120 Q C 1.528 177.606 176.000 0.130 0.000 0.944 120 Q CA 0.621 56.464 55.803 0.067 0.000 0.892 120 Q CB 0.219 28.977 28.738 0.034 0.000 0.983 120 Q HN 0.504 nan 8.270 nan 0.000 0.482 121 N N 0.867 119.619 118.700 0.087 0.000 2.289 121 N HA -0.137 4.603 4.740 -0.001 0.000 0.184 121 N C 1.177 176.749 175.510 0.103 0.000 1.016 121 N CA 1.056 54.155 53.050 0.081 0.000 0.872 121 N CB 0.013 38.531 38.487 0.052 0.000 0.973 121 N HN 0.230 nan 8.380 nan 0.000 0.433 122 K N -0.309 120.162 120.400 0.117 0.000 2.057 122 K HA -0.133 4.187 4.320 -0.001 0.000 0.206 122 K C 1.826 178.548 176.600 0.203 0.000 1.050 122 K CA 0.840 57.213 56.287 0.144 0.000 0.935 122 K CB -0.241 32.339 32.500 0.134 0.000 0.715 122 K HN 0.192 nan 8.250 nan 0.000 0.439 123 Y N 1.659 122.004 120.300 0.076 0.000 2.242 123 Y HA -0.120 4.429 4.550 -0.001 0.000 0.291 123 Y C 1.687 177.696 175.900 0.183 0.000 1.137 123 Y CA 1.071 59.230 58.100 0.098 0.000 1.181 123 Y CB -0.112 38.333 38.460 -0.024 0.000 0.989 123 Y HN -0.053 nan 8.280 nan 0.000 0.527 124 I N -0.438 120.160 120.570 0.046 0.000 2.353 124 I HA -0.260 3.909 4.170 -0.001 0.000 0.248 124 I C 2.345 178.525 176.117 0.104 0.000 1.119 124 I CA 1.630 62.954 61.300 0.040 0.000 1.417 124 I CB -0.673 37.371 38.000 0.073 0.000 1.078 124 I HN 0.166 nan 8.210 nan 0.000 0.421 125 D N 0.564 121.028 120.400 0.107 0.000 2.265 125 D HA -0.161 4.478 4.640 -0.001 0.000 0.208 125 D C 2.256 178.626 176.300 0.116 0.000 0.977 125 D CA 1.094 55.190 54.000 0.160 0.000 0.871 125 D CB 0.038 40.927 40.800 0.149 0.000 0.925 125 D HN 0.499 nan 8.370 nan 0.000 0.485 126 A N -0.717 122.082 122.820 -0.035 0.000 1.858 126 A HA -0.085 4.235 4.320 -0.001 0.000 0.216 126 A C 2.034 179.416 177.584 -0.338 0.000 1.190 126 A CA 1.683 53.554 52.037 -0.277 0.000 0.617 126 A CB -1.122 17.453 19.000 -0.709 0.000 0.827 126 A HN 0.594 nan 8.150 nan 0.000 0.443 127 Y N -0.955 119.207 120.300 -0.231 0.000 2.128 127 Y HA -0.261 4.288 4.550 -0.000 0.000 0.284 127 Y C 2.535 178.540 175.900 0.176 0.000 1.154 127 Y CA 1.933 59.991 58.100 -0.070 0.000 1.149 127 Y CB -0.946 37.606 38.460 0.153 0.000 0.976 127 Y HN 0.598 nan 8.280 nan 0.000 0.505 128 H N -0.085 119.163 119.070 0.297 0.000 2.362 128 H HA -0.188 4.368 4.556 -0.001 0.000 0.294 128 H C 2.073 177.527 175.328 0.210 0.000 1.113 128 H CA 2.029 58.232 56.048 0.259 0.000 1.253 128 H CB -0.488 29.370 29.762 0.159 0.000 1.363 128 H HN 0.147 nan 8.280 nan 0.000 0.494 129 V N 0.232 120.191 119.914 0.075 0.000 2.323 129 V HA -0.201 3.919 4.120 -0.001 0.000 0.244 129 V C 2.707 178.833 176.094 0.053 0.000 1.041 129 V CA 1.807 64.109 62.300 0.003 0.000 1.025 129 V CB -0.506 31.336 31.823 0.032 0.000 0.656 129 V HN 0.393 nan 8.190 nan 0.000 0.451 130 I N -0.735 119.861 120.570 0.042 0.000 2.127 130 I HA -0.267 3.902 4.170 -0.001 0.000 0.241 130 I C 2.390 178.635 176.117 0.214 0.000 1.075 130 I CA 1.925 63.260 61.300 0.058 0.000 1.334 130 I CB -0.516 37.436 38.000 -0.081 0.000 1.040 130 I HN 0.208 nan 8.210 nan 0.000 0.405 131 F N 1.168 121.288 119.950 0.284 0.000 2.102 131 F HA -0.233 4.294 4.527 -0.001 0.000 0.298 131 F C 2.608 178.624 175.800 0.360 0.000 1.105 131 F CA 1.722 59.894 58.000 0.286 0.000 1.239 131 F CB -0.804 38.223 39.000 0.044 0.000 0.991 131 F HN -0.018 nan 8.300 nan 0.000 0.474 132 K N 0.365 120.949 120.400 0.308 0.000 2.032 132 K HA -0.212 4.108 4.320 -0.001 0.000 0.209 132 K C 1.970 178.659 176.600 0.148 0.000 1.048 132 K CA 1.851 58.224 56.287 0.143 0.000 0.927 132 K CB -0.141 32.312 32.500 -0.079 0.000 0.712 132 K HN 0.115 nan 8.250 nan 0.000 0.441 133 E N -0.246 120.026 120.200 0.121 0.000 2.150 133 E HA -0.100 4.249 4.350 -0.001 0.000 0.193 133 E C 2.070 178.668 176.600 -0.003 0.000 0.985 133 E CA 1.156 57.584 56.400 0.047 0.000 0.814 133 E CB -0.252 29.462 29.700 0.023 0.000 0.752 133 E HN 0.596 nan 8.360 nan 0.000 0.466 134 G N 1.879 110.714 108.800 0.058 0.000 2.422 134 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.218 134 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.218 134 G C 1.545 176.168 174.900 -0.462 0.000 1.146 134 G CA 0.545 45.373 45.100 -0.452 0.000 0.769 134 G HN 0.175 nan 8.290 nan 0.000 0.547 135 N N 0.284 119.017 118.700 0.055 0.000 2.069 135 N HA -0.085 4.654 4.740 -0.001 0.000 0.191 135 N C 2.086 177.585 175.510 -0.019 0.000 1.031 135 N CA 0.871 53.974 53.050 0.088 0.000 0.852 135 N CB -0.364 38.242 38.487 0.198 0.000 1.018 135 N HN 0.157 nan 8.380 nan 0.000 0.423 136 L N 0.963 122.173 121.223 -0.020 0.000 2.156 136 L HA -0.046 4.293 4.340 -0.001 0.000 0.208 136 L C 1.280 178.109 176.870 -0.068 0.000 1.095 136 L CA 1.327 56.148 54.840 -0.032 0.000 0.770 136 L CB -0.829 41.218 42.059 -0.019 0.000 0.914 136 L HN 0.154 nan 8.230 nan 0.000 0.439 137 N N -0.422 118.209 118.700 -0.116 0.000 2.467 137 N HA 0.172 4.911 4.740 -0.001 0.000 0.184 137 N C 0.867 176.281 175.510 -0.160 0.000 1.106 137 N CA 0.738 53.707 53.050 -0.135 0.000 0.892 137 N CB 0.133 38.524 38.487 -0.161 0.000 0.969 137 N HN 0.307 nan 8.380 nan 0.000 0.454 138 G N 0.935 109.628 108.800 -0.179 0.000 2.324 138 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.292 138 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.292 138 G C 0.397 175.154 174.900 -0.238 0.000 1.079 138 G CA 0.112 45.116 45.100 -0.160 0.000 1.026 138 G HN 0.420 nan 8.290 nan 0.000 0.506 139 E N -1.808 118.104 120.200 -0.480 0.000 2.340 139 E HA 0.279 4.629 4.350 -0.001 0.000 0.194 139 E C 0.811 177.210 176.600 -0.334 0.000 0.996 139 E CA 0.969 57.028 56.400 -0.568 0.000 0.869 139 E CB 0.256 29.344 29.700 -1.020 0.000 0.835 139 E HN 0.814 nan 8.360 nan 0.000 0.493 140 W N -1.855 119.459 121.300 0.023 0.000 2.937 140 W HA 0.457 5.116 4.660 -0.000 0.000 0.360 140 W C -1.070 175.455 176.519 0.010 0.000 1.215 140 W CA -1.225 56.129 57.345 0.015 0.000 1.183 140 W CB 0.370 29.846 29.460 0.026 0.000 1.458 140 W HN -0.374 nan 8.180 nan 0.000 0.574 141 S N 1.346 117.236 115.700 0.316 0.000 2.594 141 S HA 0.706 5.176 4.470 -0.001 0.000 0.322 141 S C -1.188 173.482 174.600 0.117 0.000 1.085 141 S CA -0.474 57.836 58.200 0.183 0.000 1.116 141 S CB -0.448 62.806 63.200 0.090 0.000 0.979 141 S HN 0.437 nan 8.310 nan 0.000 0.465 142 I N 5.218 125.863 120.570 0.124 0.000 2.420 142 I HA 0.286 4.455 4.170 -0.001 0.000 0.282 142 I C -0.114 176.013 176.117 0.017 0.000 1.019 142 I CA -0.795 60.502 61.300 -0.005 0.000 1.130 142 I CB 1.569 39.505 38.000 -0.106 0.000 1.262 142 I HN 0.650 nan 8.210 nan 0.000 0.454 143 N N 4.336 123.032 118.700 -0.008 0.000 2.346 143 N HA 0.027 4.766 4.740 -0.001 0.000 0.225 143 N C -0.390 175.114 175.510 -0.010 0.000 1.144 143 N CA -0.315 52.737 53.050 0.003 0.000 0.837 143 N CB -0.008 38.480 38.487 0.000 0.000 1.069 143 N HN 0.568 nan 8.380 nan 0.000 0.487 144 D N -2.312 118.071 120.400 -0.028 0.000 3.784 144 D HA 0.007 4.646 4.640 -0.001 0.000 0.261 144 D C 0.827 177.090 176.300 -0.062 0.000 1.391 144 D CA -0.383 53.593 54.000 -0.039 0.000 0.797 144 D CB -0.315 40.447 40.800 -0.062 0.000 1.391 144 D HN 0.043 nan 8.370 nan 0.000 0.734 145 V N 0.906 120.823 119.914 0.006 0.000 2.594 145 V HA -0.268 3.852 4.120 -0.001 0.000 0.253 145 V C 2.102 178.240 176.094 0.074 0.000 1.069 145 V CA 1.671 63.995 62.300 0.040 0.000 1.082 145 V CB -0.512 31.436 31.823 0.208 0.000 0.680 145 V HN 0.184 nan 8.190 nan 0.000 0.469 146 N N 0.430 119.153 118.700 0.040 0.000 2.216 146 N HA -0.050 4.690 4.740 -0.001 0.000 0.183 146 N C 2.076 177.546 175.510 -0.067 0.000 1.017 146 N CA 1.582 54.595 53.050 -0.062 0.000 0.861 146 N CB 0.001 38.422 38.487 -0.109 0.000 0.986 146 N HN 0.643 nan 8.380 nan 0.000 0.428 147 A N 0.915 123.691 122.820 -0.073 0.000 1.840 147 A HA -0.045 4.275 4.320 -0.001 0.000 0.214 147 A C 2.449 179.970 177.584 -0.105 0.000 1.198 147 A CA 1.234 53.226 52.037 -0.076 0.000 0.608 147 A CB -0.898 18.060 19.000 -0.070 0.000 0.839 147 A HN 0.067 nan 8.150 nan 0.000 0.443 148 V N 0.379 120.180 119.914 -0.188 0.000 2.453 148 V HA -0.258 3.862 4.120 -0.001 0.000 0.252 148 V C 2.723 178.636 176.094 -0.302 0.000 1.068 148 V CA 2.302 64.423 62.300 -0.299 0.000 1.070 148 V CB -0.987 30.470 31.823 -0.610 0.000 0.664 148 V HN 0.537 nan 8.190 nan 0.000 0.461 149 S N -0.590 114.995 115.700 -0.191 0.000 2.355 149 S HA -0.201 4.269 4.470 -0.001 0.000 0.222 149 S C 2.021 176.593 174.600 -0.048 0.000 1.031 149 S CA 1.550 59.782 58.200 0.053 0.000 0.993 149 S CB -0.249 63.083 63.200 0.220 0.000 0.859 149 S HN 0.603 nan 8.310 nan 0.000 0.453 150 K N 0.782 121.155 120.400 -0.046 0.000 2.032 150 K HA -0.062 4.258 4.320 -0.001 0.000 0.209 150 K C 1.993 178.557 176.600 -0.060 0.000 1.048 150 K CA 1.364 57.626 56.287 -0.041 0.000 0.927 150 K CB -0.355 32.129 32.500 -0.027 0.000 0.712 150 K HN 0.332 nan 8.250 nan 0.000 0.441 151 I N 0.767 121.307 120.570 -0.050 0.000 2.142 151 I HA -0.291 3.878 4.170 -0.001 0.000 0.240 151 I C 2.552 178.613 176.117 -0.093 0.000 1.078 151 I CA 1.201 62.494 61.300 -0.012 0.000 1.343 151 I CB -0.517 37.535 38.000 0.087 0.000 1.046 151 I HN 0.176 nan 8.210 nan 0.000 0.405 152 A N 0.933 123.633 122.820 -0.200 0.000 1.892 152 A HA -0.260 4.060 4.320 -0.001 0.000 0.218 152 A C 2.555 179.808 177.584 -0.551 0.000 1.188 152 A CA 2.263 54.020 52.037 -0.468 0.000 0.631 152 A CB -1.005 17.724 19.000 -0.451 0.000 0.822 152 A HN 0.474 nan 8.150 nan 0.000 0.447 153 A N 0.274 122.737 122.820 -0.595 0.000 1.873 153 A HA -0.279 4.041 4.320 -0.001 0.000 0.218 153 A C 1.898 179.469 177.584 -0.022 0.000 1.193 153 A CA 2.026 53.909 52.037 -0.257 0.000 0.629 153 A CB -0.976 17.975 19.000 -0.083 0.000 0.826 153 A HN 0.741 nan 8.150 nan 0.000 0.447 154 N N -0.273 118.400 118.700 -0.046 0.000 2.354 154 N HA 0.117 4.857 4.740 -0.001 0.000 0.179 154 N C 1.861 177.333 175.510 -0.064 0.000 1.021 154 N CA 0.740 53.780 53.050 -0.017 0.000 0.887 154 N CB -0.194 38.293 38.487 0.001 0.000 0.974 154 N HN 0.512 nan 8.380 nan 0.000 0.437 155 A N 0.904 123.650 122.820 -0.122 0.000 1.858 155 A HA -0.105 4.215 4.320 -0.001 0.000 0.216 155 A C 2.370 179.723 177.584 -0.385 0.000 1.190 155 A CA 1.217 53.120 52.037 -0.222 0.000 0.617 155 A CB -0.917 17.974 19.000 -0.182 0.000 0.827 155 A HN 0.071 nan 8.150 nan 0.000 0.443 156 V N 1.165 120.864 119.914 -0.358 0.000 2.255 156 V HA -0.301 3.819 4.120 -0.001 0.000 0.247 156 V C 2.521 178.500 176.094 -0.192 0.000 1.051 156 V CA 2.417 64.532 62.300 -0.308 0.000 1.018 156 V CB -1.176 30.596 31.823 -0.086 0.000 0.641 156 V HN 0.740 nan 8.190 nan 0.000 0.445 157 N N 1.004 119.645 118.700 -0.098 0.000 2.192 157 N HA -0.145 4.595 4.740 -0.001 0.000 0.188 157 N C 1.782 177.217 175.510 -0.124 0.000 1.013 157 N CA 1.856 54.833 53.050 -0.123 0.000 0.863 157 N CB -0.612 37.818 38.487 -0.095 0.000 0.990 157 N HN 0.458 nan 8.380 nan 0.000 0.430 158 G N 0.417 109.188 108.800 -0.048 0.000 2.402 158 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.216 158 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.216 158 G C 1.710 176.661 174.900 0.085 0.000 1.162 158 G CA 0.686 45.863 45.100 0.128 0.000 0.777 158 G HN 0.380 nan 8.290 nan 0.000 0.539 159 I N 0.356 120.870 120.570 -0.093 0.000 2.202 159 I HA -0.151 4.018 4.170 -0.001 0.000 0.242 159 I C 2.793 178.853 176.117 -0.094 0.000 1.091 159 I CA 0.450 61.683 61.300 -0.111 0.000 1.368 159 I CB -0.320 37.531 38.000 -0.249 0.000 1.058 159 I HN 0.021 nan 8.210 nan 0.000 0.410 160 V N 0.514 120.344 119.914 -0.141 0.000 2.233 160 V HA -0.330 3.790 4.120 -0.001 0.000 0.247 160 V C 2.478 178.468 176.094 -0.174 0.000 1.050 160 V CA 2.679 64.886 62.300 -0.154 0.000 1.010 160 V CB -0.984 30.724 31.823 -0.193 0.000 0.637 160 V HN 0.454 nan 8.190 nan 0.000 0.444 161 T N -0.729 113.673 114.554 -0.253 0.000 2.857 161 T HA -0.013 4.337 4.350 -0.001 0.000 0.266 161 T C 1.179 175.620 174.700 -0.432 0.000 1.048 161 T CA 1.250 63.100 62.100 -0.417 0.000 1.139 161 T CB -0.273 68.195 68.868 -0.668 0.000 0.874 161 T HN 0.413 nan 8.240 nan 0.000 0.455 162 F N 1.441 121.358 119.950 -0.055 0.000 2.660 162 F HA 0.239 4.766 4.527 -0.001 0.000 0.297 162 F C 0.707 176.494 175.800 -0.022 0.000 1.132 162 F CA -0.162 57.816 58.000 -0.036 0.000 1.372 162 F CB 0.255 39.227 39.000 -0.046 0.000 1.003 162 F HN -0.072 nan 8.300 nan 0.000 0.524 163 T N -1.619 112.987 114.554 0.086 0.000 3.624 163 T HA 0.048 4.398 4.350 -0.001 0.000 0.244 163 T C 0.386 175.096 174.700 0.017 0.000 1.063 163 T CA -0.113 62.020 62.100 0.054 0.000 1.252 163 T CB -0.447 68.434 68.868 0.022 0.000 1.021 163 T HN 0.209 nan 8.240 nan 0.000 0.590 164 H N 2.267 121.310 119.070 -0.046 0.000 2.660 164 H HA 0.141 4.696 4.556 -0.001 0.000 0.310 164 H C 1.246 176.549 175.328 -0.041 0.000 1.080 164 H CA 0.255 56.251 56.048 -0.087 0.000 1.145 164 H CB 0.473 30.164 29.762 -0.118 0.000 1.432 164 H HN 0.567 nan 8.280 nan 0.000 0.542 165 E N -0.473 119.747 120.200 0.033 0.000 2.306 165 E HA -0.006 4.344 4.350 -0.001 0.000 0.201 165 E C 0.182 176.794 176.600 0.019 0.000 0.874 165 E CA -0.044 56.382 56.400 0.044 0.000 0.972 165 E CB 0.399 30.130 29.700 0.052 0.000 0.957 165 E HN 0.328 nan 8.360 nan 0.000 0.492 166 Q N 1.968 121.775 119.800 0.013 0.000 2.368 166 Q HA 0.200 4.540 4.340 -0.001 0.000 0.237 166 Q C 0.004 176.027 176.000 0.038 0.000 0.987 166 Q CA -0.248 55.570 55.803 0.026 0.000 0.896 166 Q CB 0.777 29.533 28.738 0.030 0.000 1.241 166 Q HN 0.357 nan 8.270 nan 0.000 0.485 167 N N 0.265 118.990 118.700 0.043 0.000 2.479 167 N HA -0.046 4.694 4.740 -0.001 0.000 0.257 167 N C 0.554 176.094 175.510 0.051 0.000 1.232 167 N CA -0.284 52.795 53.050 0.049 0.000 0.920 167 N CB 0.702 39.206 38.487 0.027 0.000 1.105 167 N HN 0.676 nan 8.380 nan 0.000 0.444 168 I N 1.249 121.835 120.570 0.027 0.000 2.335 168 I HA -0.348 3.822 4.170 -0.001 0.000 0.251 168 I C 1.605 177.708 176.117 -0.023 0.000 1.129 168 I CA 1.255 62.534 61.300 -0.034 0.000 1.402 168 I CB -0.281 37.522 38.000 -0.329 0.000 1.069 168 I HN 0.631 nan 8.210 nan 0.000 0.424 169 N N 0.564 119.253 118.700 -0.017 0.000 2.043 169 N HA -0.283 4.456 4.740 -0.001 0.000 0.193 169 N C 1.796 177.318 175.510 0.021 0.000 1.037 169 N CA 1.834 54.883 53.050 -0.000 0.000 0.851 169 N CB -0.278 38.211 38.487 0.003 0.000 1.027 169 N HN 0.399 nan 8.380 nan 0.000 0.422 170 E N 1.525 121.741 120.200 0.027 0.000 2.110 170 E HA -0.107 4.242 4.350 -0.001 0.000 0.193 170 E C 1.875 178.501 176.600 0.043 0.000 0.988 170 E CA 1.246 57.668 56.400 0.036 0.000 0.804 170 E CB 0.019 29.740 29.700 0.035 0.000 0.745 170 E HN 0.272 nan 8.360 nan 0.000 0.458 171 R N -0.374 120.153 120.500 0.044 0.000 2.115 171 R HA 0.064 4.403 4.340 -0.001 0.000 0.226 171 R C 2.451 178.779 176.300 0.047 0.000 1.100 171 R CA 1.289 57.417 56.100 0.047 0.000 0.980 171 R CB -0.244 30.095 30.300 0.064 0.000 0.875 171 R HN 0.275 nan 8.270 nan 0.000 0.445 172 I N 1.238 121.835 120.570 0.045 0.000 2.353 172 I HA -0.219 3.950 4.170 -0.001 0.000 0.248 172 I C 2.982 179.141 176.117 0.071 0.000 1.119 172 I CA 1.533 62.864 61.300 0.051 0.000 1.417 172 I CB -0.413 37.610 38.000 0.039 0.000 1.078 172 I HN 0.202 nan 8.210 nan 0.000 0.421 173 K N 1.239 121.679 120.400 0.066 0.000 2.057 173 K HA -0.104 4.216 4.320 -0.001 0.000 0.207 173 K C 1.865 178.520 176.600 0.093 0.000 1.049 173 K CA 1.394 57.728 56.287 0.079 0.000 0.931 173 K CB -1.231 31.307 32.500 0.064 0.000 0.714 173 K HN 0.310 nan 8.250 nan 0.000 0.440 174 L N -0.924 120.348 121.223 0.080 0.000 2.005 174 L HA -0.135 4.204 4.340 -0.001 0.000 0.207 174 L C 2.938 179.879 176.870 0.118 0.000 1.072 174 L CA 1.730 56.625 54.840 0.091 0.000 0.744 174 L CB -0.350 41.748 42.059 0.065 0.000 0.895 174 L HN 0.456 nan 8.230 nan 0.000 0.433 175 M N 0.408 120.062 119.600 0.090 0.000 2.108 175 M HA -0.213 4.267 4.480 -0.001 0.000 0.261 175 M C 1.858 178.245 176.300 0.144 0.000 1.066 175 M CA 1.803 57.159 55.300 0.093 0.000 1.107 175 M CB -0.557 32.061 32.600 0.030 0.000 1.356 175 M HN 0.138 nan 8.290 nan 0.000 0.406 176 N N -0.066 118.714 118.700 0.133 0.000 2.244 176 N HA -0.140 4.599 4.740 -0.001 0.000 0.183 176 N C 1.641 177.249 175.510 0.163 0.000 1.016 176 N CA 1.109 54.258 53.050 0.165 0.000 0.866 176 N CB -0.393 38.260 38.487 0.277 0.000 0.980 176 N HN 0.318 nan 8.380 nan 0.000 0.430 177 K N 0.793 121.294 120.400 0.169 0.000 2.097 177 K HA -0.039 4.281 4.320 -0.001 0.000 0.205 177 K C 1.815 178.507 176.600 0.154 0.000 1.050 177 K CA 0.676 57.057 56.287 0.157 0.000 0.938 177 K CB -0.579 32.005 32.500 0.140 0.000 0.718 177 K HN 0.140 nan 8.250 nan 0.000 0.442 178 F N 0.600 120.579 119.950 0.049 0.000 2.084 178 F HA -0.122 4.405 4.527 -0.001 0.000 0.296 178 F C 1.892 177.742 175.800 0.084 0.000 1.111 178 F CA 1.832 59.870 58.000 0.062 0.000 1.224 178 F CB -0.721 38.291 39.000 0.019 0.000 0.991 178 F HN -0.012 nan 8.300 nan 0.000 0.471 179 S N 0.327 115.954 115.700 -0.121 0.000 2.387 179 S HA -0.282 4.187 4.470 -0.001 0.000 0.230 179 S C 1.995 176.457 174.600 -0.229 0.000 1.035 179 S CA 1.487 59.505 58.200 -0.303 0.000 1.014 179 S CB -0.562 62.247 63.200 -0.651 0.000 0.836 179 S HN 0.581 nan 8.310 nan 0.000 0.466 180 Q N 0.509 120.243 119.800 -0.110 0.000 2.016 180 Q HA -0.061 4.279 4.340 -0.001 0.000 0.200 180 Q C 2.198 178.232 176.000 0.057 0.000 0.978 180 Q CA 1.232 57.104 55.803 0.115 0.000 0.833 180 Q CB -0.221 28.651 28.738 0.222 0.000 0.895 180 Q HN 0.518 nan 8.270 nan 0.000 0.427 181 I N 0.213 120.785 120.570 0.003 0.000 2.127 181 I HA -0.296 3.873 4.170 -0.001 0.000 0.241 181 I C 2.278 178.356 176.117 -0.065 0.000 1.075 181 I CA 1.297 62.589 61.300 -0.012 0.000 1.334 181 I CB -0.391 37.617 38.000 0.013 0.000 1.040 181 I HN 0.211 nan 8.210 nan 0.000 0.405 182 F N 0.995 120.735 119.950 -0.350 0.000 2.046 182 F HA -0.289 4.238 4.527 -0.001 0.000 0.297 182 F C 2.285 177.936 175.800 -0.249 0.000 1.123 182 F CA 1.693 59.471 58.000 -0.369 0.000 1.199 182 F CB -0.320 38.263 39.000 -0.695 0.000 0.972 182 F HN -0.103 nan 8.300 nan 0.000 0.474 183 L N 1.188 122.428 121.223 0.027 0.000 2.079 183 L HA -0.278 4.062 4.340 -0.001 0.000 0.210 183 L C 2.308 179.146 176.870 -0.054 0.000 1.081 183 L CA 1.958 56.755 54.840 -0.072 0.000 0.752 183 L CB -1.322 40.774 42.059 0.062 0.000 0.896 183 L HN 0.378 nan 8.230 nan 0.000 0.433 184 N N -0.327 118.369 118.700 -0.007 0.000 2.069 184 N HA -0.146 4.594 4.740 -0.001 0.000 0.191 184 N C 1.305 176.779 175.510 -0.061 0.000 1.031 184 N CA 1.324 54.378 53.050 0.008 0.000 0.852 184 N CB -0.229 38.274 38.487 0.028 0.000 1.018 184 N HN 0.403 nan 8.380 nan 0.000 0.423 185 G N 0.834 109.546 108.800 -0.146 0.000 3.471 185 G HA2 0.300 4.260 3.960 -0.001 0.000 0.254 185 G HA3 0.300 4.260 3.960 -0.001 0.000 0.254 185 G C 0.865 175.608 174.900 -0.261 0.000 1.199 185 G CA -0.304 44.686 45.100 -0.183 0.000 1.683 185 G HN 0.308 nan 8.290 nan 0.000 0.625 186 L N 0.284 121.383 121.223 -0.206 0.000 2.858 186 L HA 0.220 4.559 4.340 -0.001 0.000 0.251 186 L C 0.993 177.816 176.870 -0.078 0.000 1.149 186 L CA -0.085 54.630 54.840 -0.209 0.000 0.955 186 L CB 0.244 42.138 42.059 -0.275 0.000 1.289 186 L HN 0.326 nan 8.230 nan 0.000 0.542 187 S N 0.000 115.677 115.700 -0.038 0.000 2.498 187 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 187 S CA 0.000 58.202 58.200 0.003 0.000 1.107 187 S CB 0.000 63.220 63.200 0.034 0.000 0.593 187 S HN 0.000 nan 8.310 nan 0.000 0.517