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 3br2_1_E DATA FIRST_RESID 2 DATA SEQUENCE NLKDKILGVA KELFIKNGYN ATTTGEIVKL SESSKGNLYY HFKTKENLFL DATA SEQUENCE EILNIEESKW QEQWKKEQIK AKTNREKFYL YNELSLTTEY YYPLQNAIIE DATA SEQUENCE FYTEYYKTNS INEKMNKLQN KYIDAYHVIF KEGNLNGEWS INDVNAVSKI DATA SEQUENCE AANAVNGIVT FTHEQNINER IKLMNKFSQI FLNGLSK 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 0.000 175.497 175.510 -0.021 0.000 1.280 2 N CA 0.000 53.041 53.050 -0.015 0.000 0.885 2 N CB 0.000 38.474 38.487 -0.021 0.000 1.341 3 L N 0.445 121.655 121.223 -0.022 0.000 2.046 3 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 3 L C 2.844 179.679 176.870 -0.059 0.000 1.077 3 L CA 1.669 56.498 54.840 -0.017 0.000 0.747 3 L CB 0.024 42.098 42.059 0.024 0.000 0.896 3 L HN 0.820 nan 8.230 nan 0.000 0.432 4 K N 0.154 120.439 120.400 -0.191 0.000 2.020 4 K HA -0.242 4.078 4.320 -0.000 0.000 0.212 4 K C 1.683 178.287 176.600 0.006 0.000 1.050 4 K CA 2.087 58.231 56.287 -0.239 0.000 0.929 4 K CB -0.042 32.182 32.500 -0.459 0.000 0.714 4 K HN 0.236 nan 8.250 nan 0.000 0.443 5 D N 0.409 120.802 120.400 -0.011 0.000 2.178 5 D HA -0.098 4.542 4.640 -0.000 0.000 0.202 5 D C 1.757 178.066 176.300 0.016 0.000 0.974 5 D CA 1.026 55.037 54.000 0.019 0.000 0.841 5 D CB 0.056 40.861 40.800 0.009 0.000 0.953 5 D HN 0.249 nan 8.370 nan 0.000 0.478 6 K N 0.229 120.633 120.400 0.006 0.000 2.063 6 K HA -0.110 4.210 4.320 -0.000 0.000 0.208 6 K C 1.988 178.588 176.600 0.001 0.000 1.048 6 K CA 0.624 56.911 56.287 0.001 0.000 0.928 6 K CB 0.099 32.598 32.500 -0.001 0.000 0.713 6 K HN 0.101 nan 8.250 nan 0.000 0.442 7 I N 1.478 122.064 120.570 0.028 0.000 2.113 7 I HA -0.268 3.902 4.170 -0.000 0.000 0.238 7 I C 2.316 178.409 176.117 -0.040 0.000 1.070 7 I CA 1.508 62.822 61.300 0.022 0.000 1.332 7 I CB -1.299 36.799 38.000 0.164 0.000 1.044 7 I HN 0.173 nan 8.210 nan 0.000 0.402 8 L N 0.521 121.730 121.223 -0.024 0.000 2.081 8 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 8 L C 2.617 179.471 176.870 -0.027 0.000 1.080 8 L CA 1.684 56.488 54.840 -0.060 0.000 0.754 8 L CB -1.162 40.892 42.059 -0.008 0.000 0.893 8 L HN 0.362 nan 8.230 nan 0.000 0.433 9 G N -0.661 108.131 108.800 -0.014 0.000 2.424 9 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.214 9 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.214 9 G C 1.572 176.452 174.900 -0.033 0.000 1.202 9 G CA 0.743 45.834 45.100 -0.015 0.000 0.793 9 G HN 0.157 nan 8.290 nan 0.000 0.534 10 V N 1.849 121.734 119.914 -0.048 0.000 2.332 10 V HA -0.176 3.944 4.120 -0.000 0.000 0.248 10 V C 3.345 179.367 176.094 -0.120 0.000 1.055 10 V CA 2.112 64.365 62.300 -0.077 0.000 1.038 10 V CB -0.982 30.794 31.823 -0.079 0.000 0.651 10 V HN 0.495 nan 8.190 nan 0.000 0.450 11 A N 0.115 122.864 122.820 -0.119 0.000 1.851 11 A HA -0.323 3.997 4.320 -0.000 0.000 0.216 11 A C 2.339 179.900 177.584 -0.038 0.000 1.195 11 A CA 2.472 54.401 52.037 -0.180 0.000 0.622 11 A CB -0.652 18.326 19.000 -0.037 0.000 0.831 11 A HN 0.546 nan 8.150 nan 0.000 0.444 12 K N -0.746 119.719 120.400 0.107 0.000 2.059 12 K HA -0.248 4.072 4.320 -0.000 0.000 0.212 12 K C 1.828 178.477 176.600 0.083 0.000 1.050 12 K CA 1.915 58.297 56.287 0.159 0.000 0.927 12 K CB -0.166 32.364 32.500 0.049 0.000 0.714 12 K HN 0.422 nan 8.250 nan 0.000 0.447 13 E N 0.710 120.902 120.200 -0.013 0.000 2.106 13 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 13 E C 2.158 178.717 176.600 -0.068 0.000 0.984 13 E CA 0.872 57.246 56.400 -0.044 0.000 0.806 13 E CB -0.142 29.521 29.700 -0.061 0.000 0.750 13 E HN 0.405 nan 8.360 nan 0.000 0.458 14 L N -0.391 120.745 121.223 -0.145 0.000 2.093 14 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 14 L C 2.386 179.142 176.870 -0.191 0.000 1.085 14 L CA 0.845 55.554 54.840 -0.219 0.000 0.755 14 L CB -0.410 41.440 42.059 -0.348 0.000 0.904 14 L HN 0.057 nan 8.230 nan 0.000 0.435 15 F N -0.043 119.895 119.950 -0.020 0.000 2.171 15 F HA -0.243 4.284 4.527 -0.000 0.000 0.300 15 F C 2.335 178.140 175.800 0.009 0.000 1.090 15 F CA 1.074 59.091 58.000 0.027 0.000 1.293 15 F CB -0.233 38.879 39.000 0.187 0.000 1.013 15 F HN -0.025 nan 8.300 nan 0.000 0.486 16 I N -0.136 120.518 120.570 0.141 0.000 2.202 16 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 16 I C 2.489 178.596 176.117 -0.017 0.000 1.091 16 I CA 1.339 62.656 61.300 0.029 0.000 1.368 16 I CB -0.421 37.559 38.000 -0.033 0.000 1.058 16 I HN 0.039 nan 8.210 nan 0.000 0.410 17 K N 0.863 121.243 120.400 -0.033 0.000 2.001 17 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 17 K C 1.695 178.276 176.600 -0.032 0.000 1.048 17 K CA 1.673 57.931 56.287 -0.048 0.000 0.932 17 K CB 0.070 32.534 32.500 -0.061 0.000 0.715 17 K HN 0.252 nan 8.250 nan 0.000 0.437 18 N N -0.535 118.148 118.700 -0.027 0.000 2.388 18 N HA 0.092 4.832 4.740 -0.000 0.000 0.176 18 N C 0.450 175.973 175.510 0.022 0.000 1.062 18 N CA 0.934 53.971 53.050 -0.022 0.000 0.895 18 N CB 0.922 39.371 38.487 -0.064 0.000 1.018 18 N HN 0.397 nan 8.380 nan 0.000 0.456 19 G N 0.359 109.203 108.800 0.073 0.000 2.710 19 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.668 19 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.668 19 G C 0.163 175.193 174.900 0.216 0.000 1.320 19 G CA -0.029 45.149 45.100 0.131 0.000 0.860 19 G HN 0.168 nan 8.290 nan 0.000 0.538 20 Y N 1.281 121.632 120.300 0.084 0.000 2.153 20 Y HA -0.073 4.477 4.550 -0.000 0.000 0.289 20 Y C 2.885 178.853 175.900 0.112 0.000 1.127 20 Y CA 2.609 60.742 58.100 0.055 0.000 1.131 20 Y CB -0.232 38.090 38.460 -0.230 0.000 0.995 20 Y HN 0.545 nan 8.280 nan 0.000 0.505 21 N N 0.512 119.321 118.700 0.181 0.000 2.069 21 N HA -0.182 4.558 4.740 -0.000 0.000 0.191 21 N C 1.856 177.357 175.510 -0.015 0.000 1.031 21 N CA 1.597 54.706 53.050 0.099 0.000 0.852 21 N CB -0.821 37.752 38.487 0.142 0.000 1.018 21 N HN 0.489 nan 8.380 nan 0.000 0.423 22 A N 0.226 123.040 122.820 -0.011 0.000 2.119 22 A HA 0.015 4.335 4.320 -0.000 0.000 0.217 22 A C 0.844 178.368 177.584 -0.100 0.000 1.153 22 A CA 0.595 52.608 52.037 -0.040 0.000 0.692 22 A CB -0.400 18.586 19.000 -0.023 0.000 0.799 22 A HN 0.157 nan 8.150 nan 0.000 0.458 23 T N 2.496 116.952 114.554 -0.163 0.000 2.776 23 T HA 0.345 4.695 4.350 -0.000 0.000 0.292 23 T C 0.477 175.015 174.700 -0.271 0.000 0.921 23 T CA 0.466 62.389 62.100 -0.294 0.000 1.038 23 T CB -0.048 68.478 68.868 -0.569 0.000 0.910 23 T HN 0.530 nan 8.240 nan 0.000 0.536 24 T N 0.458 114.898 114.554 -0.189 0.000 2.909 24 T HA 0.200 4.550 4.350 -0.000 0.000 0.289 24 T C 1.658 176.277 174.700 -0.136 0.000 1.005 24 T CA -0.633 61.393 62.100 -0.123 0.000 1.084 24 T CB 1.472 70.300 68.868 -0.068 0.000 0.975 24 T HN 0.349 nan 8.240 nan 0.000 0.509 25 T N 1.787 116.295 114.554 -0.076 0.000 2.833 25 T HA 0.016 4.366 4.350 -0.000 0.000 0.269 25 T C 2.107 176.762 174.700 -0.075 0.000 1.054 25 T CA 2.015 64.062 62.100 -0.089 0.000 1.135 25 T CB -1.145 67.701 68.868 -0.036 0.000 0.869 25 T HN 0.848 nan 8.240 nan 0.000 0.466 26 G N 0.273 109.057 108.800 -0.028 0.000 2.402 26 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.216 26 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.216 26 G C 1.420 176.292 174.900 -0.046 0.000 1.162 26 G CA 0.946 46.036 45.100 -0.016 0.000 0.777 26 G HN 0.612 nan 8.290 nan 0.000 0.539 27 E N 0.088 120.246 120.200 -0.070 0.000 2.070 27 E HA -0.156 4.194 4.350 -0.000 0.000 0.197 27 E C 2.490 179.026 176.600 -0.107 0.000 1.004 27 E CA 1.026 57.372 56.400 -0.089 0.000 0.805 27 E CB -0.204 29.428 29.700 -0.114 0.000 0.744 27 E HN 0.522 nan 8.360 nan 0.000 0.451 28 I N 0.191 120.675 120.570 -0.144 0.000 2.127 28 I HA -0.304 3.866 4.170 -0.000 0.000 0.241 28 I C 2.479 178.541 176.117 -0.091 0.000 1.075 28 I CA 0.917 62.128 61.300 -0.149 0.000 1.334 28 I CB -0.324 37.566 38.000 -0.185 0.000 1.040 28 I HN 0.087 nan 8.210 nan 0.000 0.405 29 V N 0.763 120.634 119.914 -0.072 0.000 2.287 29 V HA -0.352 3.768 4.120 -0.000 0.000 0.248 29 V C 2.746 178.824 176.094 -0.027 0.000 1.053 29 V CA 2.309 64.587 62.300 -0.036 0.000 1.027 29 V CB -0.610 31.201 31.823 -0.019 0.000 0.646 29 V HN 0.426 nan 8.190 nan 0.000 0.447 30 K N -0.086 120.295 120.400 -0.032 0.000 1.987 30 K HA -0.180 4.140 4.320 -0.000 0.000 0.216 30 K C 1.979 178.561 176.600 -0.030 0.000 1.051 30 K CA 2.234 58.505 56.287 -0.026 0.000 0.942 30 K CB -0.914 31.568 32.500 -0.030 0.000 0.722 30 K HN 0.636 nan 8.250 nan 0.000 0.444 31 L N 0.774 121.970 121.223 -0.044 0.000 2.362 31 L HA 0.030 4.370 4.340 -0.000 0.000 0.219 31 L C 2.667 179.514 176.870 -0.038 0.000 1.134 31 L CA 1.465 56.278 54.840 -0.045 0.000 0.807 31 L CB -0.401 41.622 42.059 -0.061 0.000 0.927 31 L HN 0.351 nan 8.230 nan 0.000 0.447 32 S N -0.458 115.220 115.700 -0.036 0.000 2.603 32 S HA -0.032 4.438 4.470 -0.000 0.000 0.220 32 S C 0.505 175.099 174.600 -0.010 0.000 0.967 32 S CA -0.149 58.037 58.200 -0.024 0.000 0.920 32 S CB -0.234 62.953 63.200 -0.021 0.000 0.773 32 S HN 0.418 nan 8.310 nan 0.000 0.529 33 E N 1.106 121.300 120.200 -0.010 0.000 2.369 33 E HA -0.137 4.213 4.350 -0.000 0.000 0.165 33 E C -0.398 176.207 176.600 0.008 0.000 1.622 33 E CA 0.503 56.901 56.400 -0.002 0.000 0.660 33 E CB -1.384 28.315 29.700 -0.002 0.000 1.085 33 E HN 0.328 nan 8.360 nan 0.000 0.346 34 S N -0.498 115.209 115.700 0.012 0.000 3.003 34 S HA 0.697 5.167 4.470 -0.000 0.000 0.313 34 S C -1.546 173.071 174.600 0.028 0.000 1.230 34 S CA 0.003 58.218 58.200 0.025 0.000 0.977 34 S CB 1.800 65.022 63.200 0.035 0.000 1.340 34 S HN 0.481 nan 8.310 nan 0.000 0.608 35 S N 0.278 116.003 115.700 0.042 0.000 2.549 35 S HA 0.535 5.005 4.470 -0.000 0.000 0.280 35 S C 0.283 174.921 174.600 0.063 0.000 1.109 35 S CA -0.794 57.436 58.200 0.050 0.000 0.905 35 S CB 1.710 64.943 63.200 0.054 0.000 1.081 35 S HN 0.719 nan 8.310 nan 0.000 0.477 36 K N 1.637 122.086 120.400 0.082 0.000 2.059 36 K HA -0.158 4.162 4.320 -0.000 0.000 0.212 36 K C 2.207 178.953 176.600 0.245 0.000 1.050 36 K CA 1.886 58.261 56.287 0.146 0.000 0.927 36 K CB -1.022 31.642 32.500 0.273 0.000 0.714 36 K HN 0.835 nan 8.250 nan 0.000 0.447 37 G N 1.882 110.792 108.800 0.184 0.000 2.599 37 G HA2 -0.399 3.560 3.960 -0.000 0.000 0.219 37 G HA3 -0.399 3.560 3.960 -0.000 0.000 0.219 37 G C 1.288 176.257 174.900 0.115 0.000 1.193 37 G CA 1.413 46.598 45.100 0.143 0.000 0.778 37 G HN 0.441 nan 8.290 nan 0.000 0.589 38 N N 0.152 118.904 118.700 0.088 0.000 2.084 38 N HA -0.064 4.676 4.740 -0.000 0.000 0.190 38 N C 2.416 178.003 175.510 0.128 0.000 1.030 38 N CA 1.284 54.385 53.050 0.085 0.000 0.849 38 N CB -0.114 38.437 38.487 0.107 0.000 1.012 38 N HN 0.393 nan 8.380 nan 0.000 0.423 39 L N 0.222 121.508 121.223 0.106 0.000 1.989 39 L HA -0.204 4.136 4.340 -0.000 0.000 0.211 39 L C 1.990 178.907 176.870 0.077 0.000 1.071 39 L CA 1.489 56.386 54.840 0.095 0.000 0.749 39 L CB -0.474 41.527 42.059 -0.097 0.000 0.890 39 L HN 0.191 nan 8.230 nan 0.000 0.431 40 Y N -1.483 118.905 120.300 0.146 0.000 2.293 40 Y HA -0.249 4.301 4.550 0.000 0.000 0.291 40 Y C 2.745 178.671 175.900 0.044 0.000 1.137 40 Y CA 1.723 59.892 58.100 0.116 0.000 1.202 40 Y CB -1.446 37.062 38.460 0.080 0.000 0.990 40 Y HN 0.358 nan 8.280 nan 0.000 0.537 41 Y N -0.890 119.471 120.300 0.101 0.000 2.165 41 Y HA -0.251 4.299 4.550 -0.000 0.000 0.286 41 Y C 2.433 178.203 175.900 -0.216 0.000 1.155 41 Y CA 2.453 60.506 58.100 -0.079 0.000 1.164 41 Y CB -1.088 37.263 38.460 -0.181 0.000 0.978 41 Y HN 0.317 nan 8.280 nan 0.000 0.513 42 H N -2.137 116.810 119.070 -0.205 0.000 2.355 42 H HA 0.109 4.665 4.556 -0.000 0.000 0.303 42 H C -0.426 174.531 175.328 -0.618 0.000 1.061 42 H CA 0.951 56.679 56.048 -0.534 0.000 1.368 42 H CB -0.161 29.036 29.762 -0.943 0.000 1.412 42 H HN 0.531 nan 8.280 nan 0.000 0.523 43 F N 0.114 120.163 119.950 0.165 0.000 2.426 43 F HA 0.345 4.872 4.527 -0.000 0.000 0.348 43 F C 1.264 177.152 175.800 0.146 0.000 1.124 43 F CA -0.509 57.563 58.000 0.121 0.000 1.008 43 F CB 1.290 40.340 39.000 0.084 0.000 1.139 43 F HN -0.103 nan 8.300 nan 0.000 0.452 44 K N 1.140 121.709 120.400 0.281 0.000 2.103 44 K HA 0.012 4.332 4.320 -0.000 0.000 0.207 44 K C 0.864 177.672 176.600 0.346 0.000 1.048 44 K CA 2.049 58.486 56.287 0.251 0.000 0.930 44 K CB -0.862 31.742 32.500 0.173 0.000 0.716 44 K HN 0.806 nan 8.250 nan 0.000 0.444 45 T N -5.098 109.655 114.554 0.332 0.000 2.843 45 T HA 0.397 4.747 4.350 -0.000 0.000 0.302 45 T C 0.679 175.540 174.700 0.269 0.000 1.232 45 T CA -0.109 62.199 62.100 0.346 0.000 1.009 45 T CB 1.939 70.961 68.868 0.257 0.000 1.254 45 T HN 0.147 nan 8.240 nan 0.000 0.504 46 K N 0.366 120.922 120.400 0.260 0.000 2.103 46 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 46 K C 2.406 179.155 176.600 0.249 0.000 1.048 46 K CA 2.356 58.764 56.287 0.203 0.000 0.930 46 K CB -0.849 31.764 32.500 0.188 0.000 0.716 46 K HN 0.806 nan 8.250 nan 0.000 0.444 47 E N 1.355 121.710 120.200 0.258 0.000 2.049 47 E HA -0.289 4.061 4.350 -0.000 0.000 0.198 47 E C 1.657 178.364 176.600 0.178 0.000 1.007 47 E CA 1.927 58.468 56.400 0.234 0.000 0.809 47 E CB -1.197 28.536 29.700 0.055 0.000 0.749 47 E HN 0.574 nan 8.360 nan 0.000 0.450 48 N N -0.324 118.476 118.700 0.167 0.000 2.120 48 N HA -0.087 4.653 4.740 -0.000 0.000 0.188 48 N C 1.791 177.350 175.510 0.082 0.000 1.024 48 N CA 1.352 54.491 53.050 0.148 0.000 0.852 48 N CB -0.224 38.383 38.487 0.200 0.000 1.003 48 N HN 0.364 nan 8.380 nan 0.000 0.424 49 L N -0.146 121.099 121.223 0.036 0.000 2.012 49 L HA -0.066 4.274 4.340 -0.000 0.000 0.210 49 L C 1.926 178.695 176.870 -0.169 0.000 1.073 49 L CA 1.690 56.390 54.840 -0.233 0.000 0.748 49 L CB -1.299 40.590 42.059 -0.284 0.000 0.891 49 L HN 0.278 nan 8.230 nan 0.000 0.431 50 F N -0.702 119.079 119.950 -0.282 0.000 2.126 50 F HA -0.250 4.277 4.527 -0.000 0.000 0.299 50 F C 2.189 177.692 175.800 -0.496 0.000 1.096 50 F CA 1.609 59.279 58.000 -0.551 0.000 1.255 50 F CB -0.042 38.444 39.000 -0.857 0.000 0.997 50 F HN 0.081 nan 8.300 nan 0.000 0.479 51 L N -0.107 120.926 121.223 -0.317 0.000 2.046 51 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 51 L C 2.384 179.132 176.870 -0.203 0.000 1.077 51 L CA 1.531 56.223 54.840 -0.247 0.000 0.747 51 L CB -0.686 41.358 42.059 -0.026 0.000 0.896 51 L HN 0.186 nan 8.230 nan 0.000 0.432 52 E N 0.267 120.386 120.200 -0.135 0.000 2.051 52 E HA -0.229 4.120 4.350 -0.000 0.000 0.192 52 E C 2.287 178.803 176.600 -0.139 0.000 0.991 52 E CA 1.295 57.651 56.400 -0.074 0.000 0.799 52 E CB -0.147 29.568 29.700 0.026 0.000 0.748 52 E HN 0.469 nan 8.360 nan 0.000 0.449 53 I N 0.881 121.311 120.570 -0.233 0.000 2.145 53 I HA -0.323 3.846 4.170 -0.000 0.000 0.244 53 I C 2.362 178.317 176.117 -0.271 0.000 1.075 53 I CA 0.996 62.148 61.300 -0.247 0.000 1.332 53 I CB -0.271 37.535 38.000 -0.324 0.000 1.033 53 I HN 0.124 nan 8.210 nan 0.000 0.410 54 L N 0.564 121.536 121.223 -0.419 0.000 2.131 54 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 54 L C 2.192 178.970 176.870 -0.154 0.000 1.092 54 L CA 1.695 56.335 54.840 -0.334 0.000 0.759 54 L CB -1.051 40.748 42.059 -0.434 0.000 0.903 54 L HN 0.275 nan 8.230 nan 0.000 0.435 55 N N -0.485 118.142 118.700 -0.121 0.000 2.188 55 N HA -0.096 4.644 4.740 -0.000 0.000 0.184 55 N C 1.947 177.437 175.510 -0.033 0.000 1.018 55 N CA 1.311 54.328 53.050 -0.055 0.000 0.858 55 N CB -0.033 38.437 38.487 -0.029 0.000 0.989 55 N HN 0.342 nan 8.380 nan 0.000 0.426 56 I N 1.647 122.196 120.570 -0.034 0.000 2.163 56 I HA -0.192 3.978 4.170 -0.000 0.000 0.240 56 I C 2.209 178.329 176.117 0.004 0.000 1.081 56 I CA 0.971 62.265 61.300 -0.009 0.000 1.353 56 I CB -0.201 37.803 38.000 0.007 0.000 1.054 56 I HN 0.004 nan 8.210 nan 0.000 0.407 57 E N 0.687 120.904 120.200 0.029 0.000 2.070 57 E HA -0.297 4.053 4.350 -0.000 0.000 0.197 57 E C 1.997 178.655 176.600 0.097 0.000 1.004 57 E CA 1.599 58.070 56.400 0.119 0.000 0.805 57 E CB -0.333 29.434 29.700 0.111 0.000 0.744 57 E HN 0.426 nan 8.360 nan 0.000 0.451 58 E N 0.969 121.185 120.200 0.027 0.000 2.085 58 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 58 E C 2.125 178.767 176.600 0.070 0.000 0.994 58 E CA 1.613 58.027 56.400 0.023 0.000 0.801 58 E CB -0.387 29.288 29.700 -0.041 0.000 0.743 58 E HN 0.058 nan 8.360 nan 0.000 0.453 59 S N -0.607 115.100 115.700 0.012 0.000 2.355 59 S HA -0.104 4.366 4.470 -0.000 0.000 0.222 59 S C 1.806 176.366 174.600 -0.067 0.000 1.031 59 S CA 1.184 59.375 58.200 -0.015 0.000 0.993 59 S CB -0.200 62.987 63.200 -0.022 0.000 0.859 59 S HN 0.193 nan 8.310 nan 0.000 0.453 60 K N 0.333 120.640 120.400 -0.155 0.000 2.097 60 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 60 K C 1.949 178.337 176.600 -0.353 0.000 1.049 60 K CA 1.154 57.194 56.287 -0.411 0.000 0.933 60 K CB -0.521 31.436 32.500 -0.904 0.000 0.717 60 K HN 0.698 nan 8.250 nan 0.000 0.442 61 W N 2.093 123.210 121.300 -0.305 0.000 2.409 61 W HA -0.279 4.381 4.660 -0.000 0.000 0.299 61 W C 2.200 178.741 176.519 0.036 0.000 1.203 61 W CA 1.978 59.281 57.345 -0.069 0.000 1.298 61 W CB 0.023 29.509 29.460 0.044 0.000 1.127 61 W HN 0.180 nan 8.180 nan 0.000 0.528 62 Q N 1.004 120.763 119.800 -0.068 0.000 2.084 62 Q HA -0.281 4.058 4.340 -0.000 0.000 0.202 62 Q C 1.652 177.585 176.000 -0.112 0.000 0.978 62 Q CA 2.175 57.915 55.803 -0.106 0.000 0.844 62 Q CB -1.127 27.611 28.738 0.000 0.000 0.898 62 Q HN 0.417 nan 8.270 nan 0.000 0.426 63 E N 0.084 120.220 120.200 -0.107 0.000 2.204 63 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 63 E C 2.033 178.564 176.600 -0.115 0.000 0.989 63 E CA 1.502 57.840 56.400 -0.104 0.000 0.824 63 E CB -0.130 29.513 29.700 -0.094 0.000 0.756 63 E HN 0.779 nan 8.360 nan 0.000 0.477 64 Q N -0.834 118.888 119.800 -0.129 0.000 2.083 64 Q HA -0.132 4.208 4.340 -0.000 0.000 0.198 64 Q C 1.988 177.920 176.000 -0.113 0.000 0.969 64 Q CA 1.315 57.069 55.803 -0.082 0.000 0.838 64 Q CB -0.483 28.268 28.738 0.022 0.000 0.900 64 Q HN 0.589 nan 8.270 nan 0.000 0.436 65 W N 1.446 122.454 121.300 -0.485 0.000 2.436 65 W HA -0.132 4.528 4.660 -0.000 0.000 0.284 65 W C 1.748 178.121 176.519 -0.242 0.000 1.225 65 W CA 1.118 58.184 57.345 -0.465 0.000 1.271 65 W CB 0.124 29.186 29.460 -0.663 0.000 1.114 65 W HN 0.135 nan 8.180 nan 0.000 0.559 66 K N 1.056 121.269 120.400 -0.312 0.000 2.063 66 K HA -0.224 4.096 4.320 -0.000 0.000 0.208 66 K C 2.069 178.471 176.600 -0.330 0.000 1.048 66 K CA 1.898 57.974 56.287 -0.351 0.000 0.928 66 K CB -0.082 32.304 32.500 -0.190 0.000 0.713 66 K HN 0.052 nan 8.250 nan 0.000 0.442 67 K N 0.112 120.373 120.400 -0.232 0.000 2.025 67 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 67 K C 2.089 178.563 176.600 -0.209 0.000 1.049 67 K CA 1.251 57.433 56.287 -0.175 0.000 0.933 67 K CB 0.021 32.462 32.500 -0.099 0.000 0.714 67 K HN 0.113 nan 8.250 nan 0.000 0.438 68 E N 1.246 121.311 120.200 -0.224 0.000 2.072 68 E HA -0.219 4.131 4.350 -0.000 0.000 0.191 68 E C 2.154 178.542 176.600 -0.354 0.000 0.985 68 E CA 1.336 57.629 56.400 -0.177 0.000 0.801 68 E CB -0.198 29.514 29.700 0.020 0.000 0.750 68 E HN 0.491 nan 8.360 nan 0.000 0.452 69 Q N 0.783 120.086 119.800 -0.828 0.000 2.152 69 Q HA -0.162 4.178 4.340 -0.000 0.000 0.206 69 Q C 2.268 178.018 176.000 -0.417 0.000 0.985 69 Q CA 1.441 56.672 55.803 -0.952 0.000 0.863 69 Q CB -0.714 27.134 28.738 -1.485 0.000 0.904 69 Q HN 0.248 nan 8.270 nan 0.000 0.422 70 I N 1.413 121.783 120.570 -0.333 0.000 2.236 70 I HA -0.303 3.867 4.170 -0.000 0.000 0.249 70 I C 1.965 178.007 176.117 -0.125 0.000 1.102 70 I CA 1.711 62.896 61.300 -0.192 0.000 1.365 70 I CB -0.237 37.668 38.000 -0.158 0.000 1.051 70 I HN 0.239 nan 8.210 nan 0.000 0.420 71 K N 0.719 121.050 120.400 -0.114 0.000 2.555 71 K HA 0.141 4.461 4.320 -0.000 0.000 0.193 71 K C 0.442 177.031 176.600 -0.020 0.000 1.032 71 K CA 0.243 56.498 56.287 -0.052 0.000 1.004 71 K CB 0.022 32.505 32.500 -0.030 0.000 0.804 71 K HN 0.264 nan 8.250 nan 0.000 0.496 72 A N 0.667 123.473 122.820 -0.024 0.000 2.318 72 A HA 0.507 4.827 4.320 -0.000 0.000 0.317 72 A C 0.806 178.393 177.584 0.005 0.000 1.159 72 A CA -0.591 51.462 52.037 0.026 0.000 0.799 72 A CB 1.256 20.315 19.000 0.098 0.000 1.194 72 A HN 0.112 nan 8.150 nan 0.000 0.479 73 K N 1.041 121.448 120.400 0.013 0.000 1.991 73 K HA 0.146 4.466 4.320 -0.000 0.000 0.207 73 K C 1.204 177.805 176.600 0.000 0.000 1.045 73 K CA 2.006 58.290 56.287 -0.004 0.000 0.937 73 K CB -1.005 31.492 32.500 -0.005 0.000 0.720 73 K HN 1.398 nan 8.250 nan 0.000 0.438 74 T N -1.645 112.923 114.554 0.023 0.000 2.909 74 T HA 0.225 4.575 4.350 -0.000 0.000 0.286 74 T C 0.655 175.391 174.700 0.060 0.000 1.002 74 T CA -0.396 61.709 62.100 0.009 0.000 1.074 74 T CB 1.271 70.140 68.868 0.002 0.000 0.984 74 T HN 0.289 nan 8.240 nan 0.000 0.495 75 N N 1.141 119.849 118.700 0.014 0.000 2.272 75 N HA -0.140 4.600 4.740 -0.000 0.000 0.185 75 N C 1.943 177.643 175.510 0.316 0.000 1.014 75 N CA 0.768 53.890 53.050 0.120 0.000 0.870 75 N CB -0.291 38.222 38.487 0.044 0.000 0.975 75 N HN 0.670 nan 8.380 nan 0.000 0.433 76 R N 1.620 122.259 120.500 0.232 0.000 2.091 76 R HA -0.125 4.215 4.340 -0.000 0.000 0.238 76 R C 1.491 178.101 176.300 0.517 0.000 1.136 76 R CA 1.434 57.821 56.100 0.478 0.000 0.959 76 R CB 0.032 30.537 30.300 0.342 0.000 0.856 76 R HN 0.293 nan 8.270 nan 0.000 0.437 77 E N 0.082 120.515 120.200 0.387 0.000 2.107 77 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 77 E C 2.025 178.874 176.600 0.415 0.000 0.982 77 E CA 1.080 57.722 56.400 0.402 0.000 0.809 77 E CB 0.121 29.954 29.700 0.222 0.000 0.756 77 E HN 0.313 nan 8.360 nan 0.000 0.459 78 K N 0.239 120.859 120.400 0.367 0.000 2.074 78 K HA -0.202 4.118 4.320 -0.000 0.000 0.209 78 K C 1.978 178.858 176.600 0.468 0.000 1.048 78 K CA 1.293 57.857 56.287 0.461 0.000 0.926 78 K CB -0.276 32.473 32.500 0.415 0.000 0.713 78 K HN 0.084 nan 8.250 nan 0.000 0.444 79 F N 0.783 120.866 119.950 0.221 0.000 2.095 79 F HA -0.258 4.269 4.527 -0.000 0.000 0.298 79 F C 1.915 177.801 175.800 0.143 0.000 1.104 79 F CA 1.455 59.498 58.000 0.072 0.000 1.232 79 F CB -0.409 38.584 39.000 -0.012 0.000 0.987 79 F HN -0.013 nan 8.300 nan 0.000 0.475 80 Y N -0.407 120.032 120.300 0.232 0.000 2.089 80 Y HA -0.241 4.309 4.550 -0.000 0.000 0.282 80 Y C 2.360 178.313 175.900 0.088 0.000 1.139 80 Y CA 1.899 60.075 58.100 0.127 0.000 1.123 80 Y CB -1.130 37.441 38.460 0.184 0.000 0.980 80 Y HN 0.125 nan 8.280 nan 0.000 0.493 81 L N -1.050 120.383 121.223 0.349 0.000 2.083 81 L HA -0.247 4.093 4.340 -0.000 0.000 0.209 81 L C 2.192 179.207 176.870 0.241 0.000 1.083 81 L CA 1.673 56.689 54.840 0.292 0.000 0.752 81 L CB -0.900 41.366 42.059 0.346 0.000 0.899 81 L HN 0.345 nan 8.230 nan 0.000 0.433 82 Y N 0.013 120.304 120.300 -0.014 0.000 2.163 82 Y HA -0.247 4.303 4.550 -0.000 0.000 0.288 82 Y C 2.314 178.080 175.900 -0.223 0.000 1.136 82 Y CA 1.937 59.794 58.100 -0.404 0.000 1.147 82 Y CB -0.126 37.766 38.460 -0.947 0.000 0.987 82 Y HN 0.308 nan 8.280 nan 0.000 0.509 83 N N 0.452 119.144 118.700 -0.012 0.000 2.289 83 N HA -0.174 4.566 4.740 -0.000 0.000 0.184 83 N C 1.746 177.209 175.510 -0.079 0.000 1.016 83 N CA 1.413 54.427 53.050 -0.061 0.000 0.872 83 N CB -0.325 38.076 38.487 -0.143 0.000 0.973 83 N HN 0.593 nan 8.380 nan 0.000 0.433 84 E N 0.151 120.344 120.200 -0.013 0.000 2.051 84 E HA -0.055 4.294 4.350 -0.000 0.000 0.189 84 E C 1.256 177.832 176.600 -0.040 0.000 0.979 84 E CA 0.498 56.899 56.400 0.003 0.000 0.803 84 E CB 0.117 29.861 29.700 0.073 0.000 0.761 84 E HN 0.035 nan 8.360 nan 0.000 0.451 85 L N 1.265 122.480 121.223 -0.013 0.000 2.265 85 L HA -0.104 4.236 4.340 -0.000 0.000 0.215 85 L C 2.367 179.184 176.870 -0.088 0.000 1.117 85 L CA 1.222 56.079 54.840 0.029 0.000 0.782 85 L CB -0.880 41.262 42.059 0.138 0.000 0.914 85 L HN 0.033 nan 8.230 nan 0.000 0.441 86 S N -0.661 114.838 115.700 -0.335 0.000 2.399 86 S HA -0.078 4.392 4.470 -0.000 0.000 0.231 86 S C 1.967 176.201 174.600 -0.610 0.000 1.022 86 S CA 0.825 58.516 58.200 -0.848 0.000 0.983 86 S CB -0.202 62.384 63.200 -1.024 0.000 0.803 86 S HN 0.380 nan 8.310 nan 0.000 0.480 87 L N 1.041 122.073 121.223 -0.318 0.000 2.217 87 L HA -0.050 4.290 4.340 -0.000 0.000 0.211 87 L C 2.572 179.374 176.870 -0.114 0.000 1.107 87 L CA 1.451 56.169 54.840 -0.204 0.000 0.783 87 L CB -0.526 41.455 42.059 -0.131 0.000 0.919 87 L HN 0.474 nan 8.230 nan 0.000 0.442 88 T N -6.813 107.690 114.554 -0.085 0.000 2.955 88 T HA 0.028 4.378 4.350 -0.000 0.000 0.251 88 T C 1.030 175.727 174.700 -0.005 0.000 1.002 88 T CA 0.022 62.107 62.100 -0.025 0.000 0.970 88 T CB -0.100 68.769 68.868 0.003 0.000 1.091 88 T HN 0.035 nan 8.240 nan 0.000 0.495 89 T N 2.779 117.341 114.554 0.013 0.000 2.856 89 T HA 0.024 4.374 4.350 -0.000 0.000 0.329 89 T C 0.985 175.673 174.700 -0.021 0.000 1.094 89 T CA 0.562 62.718 62.100 0.095 0.000 1.112 89 T CB 0.605 69.628 68.868 0.259 0.000 1.009 89 T HN 0.687 nan 8.240 nan 0.000 0.550 90 E N 1.295 121.421 120.200 -0.125 0.000 2.501 90 E HA 0.144 4.494 4.350 -0.000 0.000 0.201 90 E C -0.728 175.649 176.600 -0.372 0.000 1.016 90 E CA -0.246 55.983 56.400 -0.285 0.000 0.920 90 E CB 0.094 29.571 29.700 -0.371 0.000 1.023 90 E HN 0.637 nan 8.360 nan 0.000 0.474 91 Y N -0.004 120.340 120.300 0.073 0.000 2.387 91 Y HA 0.231 4.780 4.550 -0.000 0.000 0.336 91 Y C 0.473 176.389 175.900 0.027 0.000 1.067 91 Y CA -0.771 57.381 58.100 0.087 0.000 1.114 91 Y CB 0.817 39.413 38.460 0.226 0.000 1.208 91 Y HN 0.070 nan 8.280 nan 0.000 0.458 92 Y N 0.770 121.048 120.300 -0.036 0.000 2.716 92 Y HA -0.602 3.948 4.550 -0.000 0.000 0.483 92 Y C 1.326 177.021 175.900 -0.341 0.000 1.075 92 Y CA 2.116 60.049 58.100 -0.280 0.000 2.997 92 Y CB -1.548 36.614 38.460 -0.497 0.000 0.987 92 Y HN 0.658 nan 8.280 nan 0.000 0.578 93 Y N 0.605 120.624 120.300 -0.468 0.000 2.256 93 Y HA -0.174 4.376 4.550 -0.000 0.000 0.288 93 Y C -0.515 175.177 175.900 -0.345 0.000 1.155 93 Y CA 1.851 59.653 58.100 -0.498 0.000 1.203 93 Y CB -1.673 36.588 38.460 -0.331 0.000 0.980 93 Y HN 0.306 nan 8.280 nan 0.000 0.530 94 P HA -0.136 nan 4.420 nan 0.000 0.222 94 P C 0.923 178.111 177.300 -0.186 0.000 1.147 94 P CA 1.400 64.404 63.100 -0.160 0.000 0.790 94 P CB 0.026 31.631 31.700 -0.158 0.000 0.780 95 L N -1.009 120.065 121.223 -0.247 0.000 2.611 95 L HA 0.069 4.409 4.340 -0.000 0.000 0.229 95 L C 2.194 178.916 176.870 -0.246 0.000 1.137 95 L CA 0.158 54.884 54.840 -0.190 0.000 0.901 95 L CB -0.379 41.562 42.059 -0.197 0.000 1.098 95 L HN -0.050 nan 8.230 nan 0.000 0.456 96 Q N 0.143 119.722 119.800 -0.368 0.000 2.084 96 Q HA -0.230 4.110 4.340 -0.000 0.000 0.202 96 Q C 1.784 177.674 176.000 -0.183 0.000 0.978 96 Q CA 1.461 57.029 55.803 -0.392 0.000 0.844 96 Q CB -0.231 28.248 28.738 -0.431 0.000 0.898 96 Q HN 0.624 nan 8.270 nan 0.000 0.426 97 N N 0.287 118.911 118.700 -0.127 0.000 2.025 97 N HA -0.186 4.554 4.740 -0.000 0.000 0.194 97 N C 1.767 177.289 175.510 0.021 0.000 1.044 97 N CA 1.601 54.621 53.050 -0.050 0.000 0.851 97 N CB 0.026 38.488 38.487 -0.041 0.000 1.036 97 N HN 0.172 nan 8.380 nan 0.000 0.422 98 A N 1.163 124.020 122.820 0.060 0.000 1.978 98 A HA -0.122 4.198 4.320 -0.000 0.000 0.220 98 A C 2.271 179.945 177.584 0.150 0.000 1.170 98 A CA 1.036 53.151 52.037 0.131 0.000 0.636 98 A CB -0.609 18.534 19.000 0.238 0.000 0.810 98 A HN 0.426 nan 8.150 nan 0.000 0.448 99 I N -1.247 119.426 120.570 0.172 0.000 2.163 99 I HA -0.218 3.952 4.170 -0.000 0.000 0.240 99 I C 2.332 178.566 176.117 0.194 0.000 1.081 99 I CA 1.338 62.767 61.300 0.216 0.000 1.353 99 I CB -0.216 37.782 38.000 -0.003 0.000 1.054 99 I HN 0.351 nan 8.210 nan 0.000 0.407 100 I N 1.000 121.624 120.570 0.090 0.000 2.226 100 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 100 I C 2.359 178.565 176.117 0.149 0.000 1.100 100 I CA 1.705 63.072 61.300 0.111 0.000 1.374 100 I CB -0.392 37.637 38.000 0.048 0.000 1.057 100 I HN 0.200 nan 8.210 nan 0.000 0.413 101 E N -0.431 119.836 120.200 0.111 0.000 2.070 101 E HA -0.321 4.029 4.350 -0.000 0.000 0.197 101 E C 2.218 178.859 176.600 0.068 0.000 1.004 101 E CA 1.956 58.415 56.400 0.097 0.000 0.805 101 E CB -0.463 29.305 29.700 0.114 0.000 0.744 101 E HN 0.572 nan 8.360 nan 0.000 0.451 102 F N 0.227 120.069 119.950 -0.181 0.000 2.134 102 F HA -0.262 4.265 4.527 0.000 0.000 0.299 102 F C 2.245 178.061 175.800 0.025 0.000 1.097 102 F CA 1.473 59.258 58.000 -0.358 0.000 1.264 102 F CB -0.202 38.437 39.000 -0.602 0.000 1.001 102 F HN 0.026 nan 8.300 nan 0.000 0.479 103 Y N 0.872 121.186 120.300 0.023 0.000 2.114 103 Y HA -0.282 4.268 4.550 -0.000 0.000 0.284 103 Y C 2.923 178.849 175.900 0.043 0.000 1.143 103 Y CA 2.360 60.466 58.100 0.011 0.000 1.135 103 Y CB -0.711 37.784 38.460 0.058 0.000 0.980 103 Y HN 0.186 nan 8.280 nan 0.000 0.499 104 T N -2.162 112.448 114.554 0.094 0.000 2.962 104 T HA -0.205 4.145 4.350 -0.000 0.000 0.270 104 T C 1.599 176.338 174.700 0.064 0.000 1.088 104 T CA 1.579 63.727 62.100 0.080 0.000 1.127 104 T CB -0.378 68.534 68.868 0.074 0.000 0.883 104 T HN 0.586 nan 8.240 nan 0.000 0.493 105 E N -0.344 119.817 120.200 -0.065 0.000 2.230 105 E HA 0.029 4.379 4.350 -0.000 0.000 0.192 105 E C 0.066 176.339 176.600 -0.546 0.000 0.987 105 E CA 0.435 56.681 56.400 -0.255 0.000 0.841 105 E CB 0.151 29.733 29.700 -0.196 0.000 0.783 105 E HN 0.784 nan 8.360 nan 0.000 0.481 106 Y N -0.486 119.573 120.300 -0.402 0.000 2.672 106 Y HA 0.129 4.679 4.550 0.000 0.000 0.272 106 Y C -0.118 175.556 175.900 -0.377 0.000 1.055 106 Y CA -0.785 57.048 58.100 -0.444 0.000 1.151 106 Y CB 0.278 38.332 38.460 -0.676 0.000 1.190 106 Y HN 0.190 nan 8.280 nan 0.000 0.574 107 Y N -2.014 118.048 120.300 -0.397 0.000 2.482 107 Y HA 0.276 4.826 4.550 -0.000 0.000 0.270 107 Y C 1.668 177.416 175.900 -0.254 0.000 1.152 107 Y CA 0.323 58.148 58.100 -0.459 0.000 1.292 107 Y CB -0.606 37.378 38.460 -0.793 0.000 1.070 107 Y HN -0.040 nan 8.280 nan 0.000 0.528 108 K N 1.209 121.220 120.400 -0.648 0.000 1.991 108 K HA 0.022 4.342 4.320 -0.000 0.000 0.207 108 K C 1.138 177.606 176.600 -0.221 0.000 1.045 108 K CA 1.461 57.466 56.287 -0.469 0.000 0.937 108 K CB -1.572 30.655 32.500 -0.456 0.000 0.720 108 K HN 0.426 nan 8.250 nan 0.000 0.438 109 T N 1.676 116.135 114.554 -0.159 0.000 2.933 109 T HA 0.021 4.371 4.350 -0.000 0.000 0.306 109 T C 0.881 175.568 174.700 -0.022 0.000 1.045 109 T CA 0.533 62.603 62.100 -0.051 0.000 1.143 109 T CB 0.439 69.331 68.868 0.040 0.000 1.003 109 T HN 0.575 nan 8.240 nan 0.000 0.540 110 N N 1.729 120.428 118.700 -0.001 0.000 2.051 110 N HA -0.098 4.642 4.740 -0.000 0.000 0.192 110 N C 2.151 177.683 175.510 0.037 0.000 1.049 110 N CA 0.994 54.052 53.050 0.012 0.000 0.845 110 N CB -0.206 38.290 38.487 0.014 0.000 1.031 110 N HN 0.468 nan 8.380 nan 0.000 0.425 111 S N 0.059 115.787 115.700 0.047 0.000 2.377 111 S HA 0.114 4.583 4.470 -0.000 0.000 0.223 111 S C 1.871 176.519 174.600 0.081 0.000 1.030 111 S CA 0.348 58.585 58.200 0.062 0.000 0.970 111 S CB -0.321 62.917 63.200 0.063 0.000 0.830 111 S HN 0.191 nan 8.310 nan 0.000 0.473 112 I N 1.851 122.470 120.570 0.082 0.000 2.118 112 I HA -0.260 3.910 4.170 -0.000 0.000 0.241 112 I C 2.435 178.627 176.117 0.125 0.000 1.070 112 I CA 1.792 63.154 61.300 0.103 0.000 1.327 112 I CB -0.607 37.423 38.000 0.049 0.000 1.034 112 I HN 0.389 nan 8.210 nan 0.000 0.405 113 N N 0.641 119.395 118.700 0.090 0.000 2.149 113 N HA -0.233 4.507 4.740 -0.000 0.000 0.188 113 N C 1.909 177.518 175.510 0.165 0.000 1.019 113 N CA 2.097 55.225 53.050 0.131 0.000 0.857 113 N CB -0.078 38.453 38.487 0.073 0.000 0.997 113 N HN 0.437 nan 8.380 nan 0.000 0.426 114 E N 0.858 121.129 120.200 0.119 0.000 2.072 114 E HA -0.142 4.207 4.350 -0.000 0.000 0.191 114 E C 1.900 178.567 176.600 0.113 0.000 0.985 114 E CA 1.477 57.941 56.400 0.107 0.000 0.801 114 E CB -0.718 29.030 29.700 0.080 0.000 0.750 114 E HN 0.542 nan 8.360 nan 0.000 0.452 115 K N -1.119 119.351 120.400 0.116 0.000 2.097 115 K HA -0.040 4.280 4.320 -0.000 0.000 0.206 115 K C 2.325 179.005 176.600 0.132 0.000 1.049 115 K CA 1.704 58.059 56.287 0.113 0.000 0.933 115 K CB -0.142 32.427 32.500 0.116 0.000 0.717 115 K HN 0.304 nan 8.250 nan 0.000 0.442 116 M N 0.989 120.701 119.600 0.187 0.000 2.288 116 M HA -0.074 4.406 4.480 -0.000 0.000 0.266 116 M C 1.141 177.539 176.300 0.164 0.000 1.072 116 M CA 1.634 57.066 55.300 0.221 0.000 1.132 116 M CB 0.036 32.866 32.600 0.383 0.000 1.386 116 M HN 0.114 nan 8.290 nan 0.000 0.432 117 N N -0.352 118.452 118.700 0.173 0.000 2.270 117 N HA -0.101 4.639 4.740 -0.000 0.000 0.181 117 N C 1.837 177.400 175.510 0.089 0.000 1.016 117 N CA 1.375 54.498 53.050 0.122 0.000 0.870 117 N CB -0.259 38.311 38.487 0.137 0.000 0.979 117 N HN 0.383 nan 8.380 nan 0.000 0.431 118 K N 1.440 121.893 120.400 0.089 0.000 2.103 118 K HA -0.065 4.255 4.320 -0.000 0.000 0.207 118 K C 1.838 178.476 176.600 0.063 0.000 1.048 118 K CA 1.002 57.331 56.287 0.072 0.000 0.930 118 K CB -1.165 31.376 32.500 0.068 0.000 0.716 118 K HN 0.162 nan 8.250 nan 0.000 0.444 119 L N -0.350 120.909 121.223 0.060 0.000 1.988 119 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 119 L C 3.145 180.044 176.870 0.048 0.000 1.071 119 L CA 1.664 56.524 54.840 0.034 0.000 0.744 119 L CB -0.346 41.724 42.059 0.018 0.000 0.893 119 L HN 0.471 nan 8.230 nan 0.000 0.433 120 Q N 0.288 120.127 119.800 0.065 0.000 2.152 120 Q HA -0.228 4.112 4.340 -0.000 0.000 0.206 120 Q C 1.942 178.021 176.000 0.131 0.000 0.985 120 Q CA 1.743 57.622 55.803 0.127 0.000 0.863 120 Q CB -0.036 28.736 28.738 0.057 0.000 0.904 120 Q HN 0.382 nan 8.270 nan 0.000 0.422 121 N N -0.029 118.721 118.700 0.083 0.000 2.120 121 N HA -0.134 4.606 4.740 -0.000 0.000 0.188 121 N C 1.326 176.888 175.510 0.087 0.000 1.024 121 N CA 1.371 54.462 53.050 0.070 0.000 0.852 121 N CB -0.102 38.423 38.487 0.063 0.000 1.003 121 N HN 0.326 nan 8.380 nan 0.000 0.424 122 K N -0.027 120.431 120.400 0.096 0.000 2.025 122 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 122 K C 1.986 178.677 176.600 0.152 0.000 1.049 122 K CA 0.915 57.267 56.287 0.109 0.000 0.933 122 K CB -0.381 32.172 32.500 0.088 0.000 0.714 122 K HN 0.206 nan 8.250 nan 0.000 0.438 123 Y N 1.869 122.168 120.300 -0.002 0.000 2.256 123 Y HA -0.198 4.351 4.550 -0.000 0.000 0.288 123 Y C 1.658 177.641 175.900 0.139 0.000 1.155 123 Y CA 1.225 59.322 58.100 -0.006 0.000 1.203 123 Y CB -0.214 38.105 38.460 -0.235 0.000 0.980 123 Y HN -0.032 nan 8.280 nan 0.000 0.530 124 I N -0.384 120.134 120.570 -0.087 0.000 2.400 124 I HA -0.146 4.024 4.170 -0.000 0.000 0.248 124 I C 2.063 178.228 176.117 0.079 0.000 1.109 124 I CA 1.346 62.593 61.300 -0.090 0.000 1.425 124 I CB -0.428 37.527 38.000 -0.075 0.000 1.094 124 I HN 0.054 nan 8.210 nan 0.000 0.425 125 D N 1.370 121.835 120.400 0.108 0.000 2.228 125 D HA -0.214 4.426 4.640 -0.000 0.000 0.203 125 D C 2.156 178.536 176.300 0.132 0.000 0.988 125 D CA 1.376 55.485 54.000 0.182 0.000 0.864 125 D CB 0.140 41.036 40.800 0.159 0.000 0.928 125 D HN 0.326 nan 8.370 nan 0.000 0.469 126 A N -0.547 122.290 122.820 0.028 0.000 1.873 126 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 126 A C 2.070 179.457 177.584 -0.329 0.000 1.193 126 A CA 1.710 53.632 52.037 -0.192 0.000 0.629 126 A CB -1.276 17.463 19.000 -0.435 0.000 0.826 126 A HN 0.448 nan 8.150 nan 0.000 0.447 127 Y N -1.729 118.433 120.300 -0.230 0.000 2.314 127 Y HA -0.135 4.415 4.550 0.000 0.000 0.293 127 Y C 2.517 178.499 175.900 0.137 0.000 1.129 127 Y CA 1.428 59.440 58.100 -0.147 0.000 1.201 127 Y CB -0.548 37.915 38.460 0.004 0.000 0.999 127 Y HN 0.565 nan 8.280 nan 0.000 0.541 128 H N 0.005 119.213 119.070 0.230 0.000 2.353 128 H HA -0.160 4.396 4.556 -0.000 0.000 0.298 128 H C 2.138 177.580 175.328 0.191 0.000 1.103 128 H CA 1.914 58.097 56.048 0.225 0.000 1.293 128 H CB -0.440 29.406 29.762 0.139 0.000 1.372 128 H HN 0.127 nan 8.280 nan 0.000 0.501 129 V N 0.597 120.578 119.914 0.112 0.000 2.270 129 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 129 V C 2.819 178.967 176.094 0.089 0.000 1.043 129 V CA 1.823 64.143 62.300 0.033 0.000 1.014 129 V CB -0.603 31.252 31.823 0.052 0.000 0.645 129 V HN 0.375 nan 8.190 nan 0.000 0.447 130 I N -0.676 119.930 120.570 0.060 0.000 2.145 130 I HA -0.309 3.861 4.170 -0.000 0.000 0.244 130 I C 2.343 178.576 176.117 0.194 0.000 1.075 130 I CA 2.003 63.334 61.300 0.052 0.000 1.332 130 I CB -0.441 37.473 38.000 -0.143 0.000 1.033 130 I HN 0.237 nan 8.210 nan 0.000 0.410 131 F N 0.744 120.882 119.950 0.313 0.000 2.206 131 F HA -0.121 4.406 4.527 0.000 0.000 0.298 131 F C 2.504 178.533 175.800 0.382 0.000 1.090 131 F CA 1.229 59.439 58.000 0.349 0.000 1.323 131 F CB -0.710 38.356 39.000 0.110 0.000 1.028 131 F HN -0.063 nan 8.300 nan 0.000 0.492 132 K N 0.581 121.202 120.400 0.369 0.000 1.973 132 K HA -0.175 4.145 4.320 -0.000 0.000 0.212 132 K C 1.969 178.667 176.600 0.164 0.000 1.047 132 K CA 1.750 58.156 56.287 0.198 0.000 0.937 132 K CB -0.188 32.314 32.500 0.004 0.000 0.721 132 K HN 0.035 nan 8.250 nan 0.000 0.440 133 E N -0.243 120.025 120.200 0.113 0.000 2.267 133 E HA -0.152 4.197 4.350 -0.000 0.000 0.197 133 E C 1.917 178.528 176.600 0.018 0.000 0.998 133 E CA 1.190 57.620 56.400 0.050 0.000 0.830 133 E CB -0.176 29.543 29.700 0.031 0.000 0.751 133 E HN 0.615 nan 8.360 nan 0.000 0.491 134 G N 1.536 110.402 108.800 0.110 0.000 2.394 134 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.215 134 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.215 134 G C 1.540 176.254 174.900 -0.311 0.000 1.165 134 G CA 0.306 45.276 45.100 -0.216 0.000 0.784 134 G HN 0.153 nan 8.290 nan 0.000 0.535 135 N N 1.059 119.841 118.700 0.137 0.000 2.007 135 N HA -0.098 4.642 4.740 -0.000 0.000 0.197 135 N C 1.510 177.014 175.510 -0.009 0.000 1.050 135 N CA 1.094 54.215 53.050 0.119 0.000 0.856 135 N CB -0.734 37.869 38.487 0.193 0.000 1.050 135 N HN 0.361 nan 8.380 nan 0.000 0.423 136 L N -0.434 120.791 121.223 0.003 0.000 2.376 136 L HA 0.378 4.718 4.340 -0.000 0.000 0.250 136 L C 0.600 177.434 176.870 -0.060 0.000 1.335 136 L CA 0.615 55.443 54.840 -0.020 0.000 1.214 136 L CB -0.479 41.579 42.059 -0.003 0.000 1.395 136 L HN 0.149 nan 8.230 nan 0.000 0.424 137 N N 0.725 119.366 118.700 -0.098 0.000 2.146 137 N HA -0.048 4.692 4.740 -0.000 0.000 0.302 137 N C 1.035 176.444 175.510 -0.169 0.000 1.273 137 N CA 0.706 53.675 53.050 -0.135 0.000 1.214 137 N CB 0.525 38.908 38.487 -0.174 0.000 1.768 137 N HN 0.654 nan 8.380 nan 0.000 0.835 138 G N 1.812 110.505 108.800 -0.179 0.000 2.176 138 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.253 138 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.253 138 G C 0.645 175.426 174.900 -0.198 0.000 0.979 138 G CA 0.722 45.737 45.100 -0.142 0.000 0.641 138 G HN 0.511 nan 8.290 nan 0.000 0.530 139 E N -1.475 118.479 120.200 -0.409 0.000 2.208 139 E HA 0.170 4.520 4.350 -0.000 0.000 0.193 139 E C 1.032 177.466 176.600 -0.277 0.000 0.988 139 E CA 1.273 57.372 56.400 -0.502 0.000 0.828 139 E CB 0.058 29.174 29.700 -0.973 0.000 0.763 139 E HN 0.902 nan 8.360 nan 0.000 0.478 140 W N -1.780 119.533 121.300 0.021 0.000 2.881 140 W HA 0.483 5.143 4.660 -0.000 0.000 0.380 140 W C -1.206 175.314 176.519 0.002 0.000 1.170 140 W CA -1.084 56.263 57.345 0.004 0.000 1.171 140 W CB 0.616 30.078 29.460 0.005 0.000 1.464 140 W HN -0.376 nan 8.180 nan 0.000 0.574 141 S N 0.847 116.753 115.700 0.344 0.000 2.745 141 S HA 0.601 5.071 4.470 -0.000 0.000 0.283 141 S C -0.733 173.944 174.600 0.128 0.000 1.170 141 S CA -0.274 58.055 58.200 0.215 0.000 1.119 141 S CB -0.577 62.682 63.200 0.099 0.000 1.035 141 S HN 1.348 nan 8.310 nan 0.000 0.483 142 I N 4.940 125.594 120.570 0.140 0.000 2.322 142 I HA 0.422 4.592 4.170 -0.000 0.000 0.292 142 I C 1.274 177.372 176.117 -0.031 0.000 1.060 142 I CA -0.319 60.949 61.300 -0.052 0.000 1.309 142 I CB -0.268 37.652 38.000 -0.133 0.000 1.415 142 I HN 0.975 nan 8.210 nan 0.000 0.492 143 N N 2.933 121.592 118.700 -0.069 0.000 2.004 143 N HA -0.161 4.578 4.740 -0.000 0.000 0.196 143 N C 0.368 175.853 175.510 -0.042 0.000 1.064 143 N CA 2.181 55.203 53.050 -0.047 0.000 0.855 143 N CB 0.170 38.618 38.487 -0.064 0.000 1.056 143 N HN 0.834 nan 8.380 nan 0.000 0.423 144 D N 0.024 120.379 120.400 -0.074 0.000 2.392 144 D HA 0.210 4.850 4.640 -0.000 0.000 0.228 144 D C 0.791 177.032 176.300 -0.098 0.000 1.074 144 D CA -0.428 53.534 54.000 -0.062 0.000 0.838 144 D CB 1.953 42.715 40.800 -0.063 0.000 1.067 144 D HN -0.022 nan 8.370 nan 0.000 0.511 145 V N 4.120 124.008 119.914 -0.043 0.000 2.407 145 V HA -0.132 3.988 4.120 -0.000 0.000 0.245 145 V C 1.978 178.026 176.094 -0.078 0.000 1.041 145 V CA 1.037 63.317 62.300 -0.033 0.000 1.040 145 V CB -0.493 31.451 31.823 0.202 0.000 0.671 145 V HN 0.599 nan 8.190 nan 0.000 0.455 146 N N 0.783 119.412 118.700 -0.119 0.000 2.149 146 N HA -0.139 4.601 4.740 -0.000 0.000 0.188 146 N C 1.878 177.308 175.510 -0.134 0.000 1.019 146 N CA 1.714 54.642 53.050 -0.203 0.000 0.857 146 N CB -0.450 37.915 38.487 -0.202 0.000 0.997 146 N HN 0.498 nan 8.380 nan 0.000 0.426 147 A N 0.861 123.614 122.820 -0.112 0.000 1.845 147 A HA -0.080 4.240 4.320 -0.000 0.000 0.215 147 A C 2.488 180.007 177.584 -0.109 0.000 1.195 147 A CA 1.520 53.499 52.037 -0.096 0.000 0.616 147 A CB -0.957 17.991 19.000 -0.086 0.000 0.832 147 A HN 0.090 nan 8.150 nan 0.000 0.443 148 V N 0.340 120.155 119.914 -0.166 0.000 2.568 148 V HA -0.231 3.889 4.120 -0.000 0.000 0.253 148 V C 2.724 178.720 176.094 -0.162 0.000 1.072 148 V CA 2.249 64.418 62.300 -0.218 0.000 1.084 148 V CB -0.816 30.718 31.823 -0.481 0.000 0.676 148 V HN 0.555 nan 8.190 nan 0.000 0.469 149 S N -0.607 115.034 115.700 -0.099 0.000 2.368 149 S HA -0.160 4.310 4.470 -0.000 0.000 0.224 149 S C 1.989 176.523 174.600 -0.111 0.000 1.029 149 S CA 1.225 59.462 58.200 0.061 0.000 0.988 149 S CB -0.205 63.088 63.200 0.155 0.000 0.838 149 S HN 0.606 nan 8.310 nan 0.000 0.462 150 K N 0.876 121.211 120.400 -0.108 0.000 2.097 150 K HA 0.023 4.343 4.320 -0.000 0.000 0.206 150 K C 1.967 178.493 176.600 -0.124 0.000 1.049 150 K CA 1.010 57.224 56.287 -0.122 0.000 0.933 150 K CB -0.334 32.118 32.500 -0.080 0.000 0.717 150 K HN 0.345 nan 8.250 nan 0.000 0.442 151 I N 1.113 121.635 120.570 -0.081 0.000 2.142 151 I HA -0.308 3.861 4.170 -0.000 0.000 0.240 151 I C 2.591 178.627 176.117 -0.135 0.000 1.078 151 I CA 1.233 62.516 61.300 -0.029 0.000 1.343 151 I CB -0.520 37.544 38.000 0.107 0.000 1.046 151 I HN 0.152 nan 8.210 nan 0.000 0.405 152 A N 0.939 123.605 122.820 -0.257 0.000 1.851 152 A HA -0.235 4.085 4.320 -0.000 0.000 0.216 152 A C 2.584 179.789 177.584 -0.632 0.000 1.195 152 A CA 2.256 53.976 52.037 -0.528 0.000 0.622 152 A CB -1.160 17.539 19.000 -0.502 0.000 0.831 152 A HN 0.445 nan 8.150 nan 0.000 0.444 153 A N 0.225 122.544 122.820 -0.835 0.000 1.869 153 A HA -0.294 4.026 4.320 -0.000 0.000 0.218 153 A C 1.979 179.498 177.584 -0.109 0.000 1.203 153 A CA 2.108 53.855 52.037 -0.483 0.000 0.638 153 A CB -0.881 17.804 19.000 -0.524 0.000 0.831 153 A HN 0.633 nan 8.150 nan 0.000 0.450 154 N N -0.119 118.519 118.700 -0.104 0.000 2.244 154 N HA -0.059 4.681 4.740 -0.000 0.000 0.183 154 N C 1.918 177.406 175.510 -0.037 0.000 1.016 154 N CA 1.338 54.387 53.050 -0.003 0.000 0.866 154 N CB -0.401 38.084 38.487 -0.003 0.000 0.980 154 N HN 0.522 nan 8.380 nan 0.000 0.430 155 A N 0.957 123.701 122.820 -0.126 0.000 1.872 155 A HA -0.032 4.288 4.320 -0.000 0.000 0.214 155 A C 2.548 179.924 177.584 -0.346 0.000 1.187 155 A CA 0.979 52.889 52.037 -0.212 0.000 0.614 155 A CB -0.725 18.141 19.000 -0.224 0.000 0.826 155 A HN 0.063 nan 8.150 nan 0.000 0.442 156 V N 1.135 120.845 119.914 -0.340 0.000 2.261 156 V HA -0.307 3.813 4.120 -0.000 0.000 0.246 156 V C 2.398 178.445 176.094 -0.078 0.000 1.047 156 V CA 2.239 64.377 62.300 -0.269 0.000 1.015 156 V CB -1.061 30.734 31.823 -0.046 0.000 0.642 156 V HN 0.792 nan 8.190 nan 0.000 0.446 157 N N 0.202 118.962 118.700 0.100 0.000 2.348 157 N HA -0.148 4.592 4.740 -0.000 0.000 0.185 157 N C 1.802 177.333 175.510 0.035 0.000 1.019 157 N CA 1.163 54.325 53.050 0.187 0.000 0.880 157 N CB -0.119 38.532 38.487 0.273 0.000 0.965 157 N HN 0.526 nan 8.380 nan 0.000 0.437 158 G N 1.138 109.956 108.800 0.030 0.000 2.394 158 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.215 158 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.215 158 G C 1.553 176.521 174.900 0.115 0.000 1.165 158 G CA 0.117 45.310 45.100 0.155 0.000 0.784 158 G HN 0.225 nan 8.290 nan 0.000 0.535 159 I N 0.852 121.382 120.570 -0.067 0.000 2.252 159 I HA -0.107 4.063 4.170 -0.000 0.000 0.245 159 I C 2.836 178.867 176.117 -0.143 0.000 1.102 159 I CA 0.735 61.969 61.300 -0.110 0.000 1.385 159 I CB -0.818 37.050 38.000 -0.220 0.000 1.064 159 I HN 0.019 nan 8.210 nan 0.000 0.414 160 V N 1.380 121.183 119.914 -0.185 0.000 2.261 160 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 160 V C 2.629 178.438 176.094 -0.475 0.000 1.047 160 V CA 2.614 64.737 62.300 -0.295 0.000 1.015 160 V CB -1.070 30.622 31.823 -0.219 0.000 0.642 160 V HN 0.588 nan 8.190 nan 0.000 0.446 161 T N -3.171 111.167 114.554 -0.361 0.000 3.088 161 T HA 0.052 4.402 4.350 -0.000 0.000 0.259 161 T C 0.852 175.208 174.700 -0.575 0.000 1.122 161 T CA 0.561 62.386 62.100 -0.458 0.000 1.095 161 T CB -0.379 68.178 68.868 -0.517 0.000 0.930 161 T HN 0.370 nan 8.240 nan 0.000 0.508 162 F N 2.608 122.484 119.950 -0.122 0.000 2.923 162 F HA 0.345 4.872 4.527 0.000 0.000 0.314 162 F C 1.035 176.781 175.800 -0.090 0.000 1.196 162 F CA -0.751 57.204 58.000 -0.074 0.000 1.320 162 F CB 0.645 39.610 39.000 -0.058 0.000 0.953 162 F HN 0.286 nan 8.300 nan 0.000 0.505 163 T N -5.280 109.247 114.554 -0.045 0.000 3.594 163 T HA 0.064 4.414 4.350 -0.000 0.000 0.315 163 T C 0.128 174.790 174.700 -0.065 0.000 0.912 163 T CA -0.165 61.908 62.100 -0.045 0.000 0.985 163 T CB -0.633 68.195 68.868 -0.067 0.000 1.201 163 T HN 0.042 nan 8.240 nan 0.000 0.569 164 H N 2.044 121.099 119.070 -0.025 0.000 3.563 164 H HA 0.528 5.084 4.556 -0.000 0.000 0.219 164 H C 1.313 176.626 175.328 -0.025 0.000 1.771 164 H CA 1.202 57.225 56.048 -0.042 0.000 1.458 164 H CB -0.268 29.453 29.762 -0.068 0.000 1.796 164 H HN 0.901 nan 8.280 nan 0.000 0.652 165 E N 1.161 121.414 120.200 0.088 0.000 1.790 165 E HA -0.036 4.314 4.350 -0.000 0.000 0.239 165 E C 0.591 177.210 176.600 0.032 0.000 1.072 165 E CA -0.285 56.146 56.400 0.053 0.000 1.530 165 E CB -0.120 29.608 29.700 0.046 0.000 4.031 165 E HN 0.477 nan 8.360 nan 0.000 0.911 166 Q N 1.121 120.935 119.800 0.023 0.000 2.414 166 Q HA 0.249 4.589 4.340 -0.000 0.000 0.288 166 Q C 0.287 176.295 176.000 0.013 0.000 1.086 166 Q CA 0.443 56.254 55.803 0.014 0.000 0.943 166 Q CB 0.300 29.043 28.738 0.007 0.000 1.282 166 Q HN 0.664 nan 8.270 nan 0.000 0.438 167 N N 0.706 119.413 118.700 0.011 0.000 2.454 167 N HA -0.097 4.643 4.740 -0.000 0.000 0.254 167 N C 0.533 176.047 175.510 0.007 0.000 1.228 167 N CA -0.137 52.919 53.050 0.010 0.000 0.900 167 N CB 0.489 38.982 38.487 0.010 0.000 1.089 167 N HN 0.653 nan 8.380 nan 0.000 0.449 168 I N 2.652 123.227 120.570 0.007 0.000 2.236 168 I HA -0.297 3.873 4.170 -0.000 0.000 0.249 168 I C 1.280 177.399 176.117 0.004 0.000 1.102 168 I CA 1.642 62.944 61.300 0.003 0.000 1.365 168 I CB -0.808 37.195 38.000 0.005 0.000 1.051 168 I HN 0.767 nan 8.210 nan 0.000 0.420 169 N N -0.127 118.578 118.700 0.009 0.000 2.188 169 N HA -0.165 4.575 4.740 -0.000 0.000 0.184 169 N C 1.888 177.408 175.510 0.017 0.000 1.018 169 N CA 1.045 54.103 53.050 0.014 0.000 0.858 169 N CB -0.142 38.353 38.487 0.014 0.000 0.989 169 N HN 0.317 nan 8.380 nan 0.000 0.426 170 E N 0.928 121.137 120.200 0.015 0.000 2.152 170 E HA -0.054 4.296 4.350 -0.000 0.000 0.192 170 E C 1.644 178.254 176.600 0.017 0.000 0.983 170 E CA 0.601 57.012 56.400 0.019 0.000 0.818 170 E CB 0.185 29.895 29.700 0.017 0.000 0.758 170 E HN 0.355 nan 8.360 nan 0.000 0.467 171 R N 0.136 120.638 120.500 0.004 0.000 2.081 171 R HA -0.067 4.273 4.340 -0.000 0.000 0.235 171 R C 2.524 178.826 176.300 0.003 0.000 1.131 171 R CA 1.171 57.265 56.100 -0.010 0.000 0.960 171 R CB -0.412 29.866 30.300 -0.037 0.000 0.856 171 R HN 0.232 nan 8.270 nan 0.000 0.436 172 I N 0.910 121.487 120.570 0.012 0.000 2.493 172 I HA -0.226 3.944 4.170 -0.000 0.000 0.254 172 I C 2.607 178.759 176.117 0.058 0.000 1.160 172 I CA 1.045 62.364 61.300 0.032 0.000 1.445 172 I CB -0.187 37.830 38.000 0.029 0.000 1.086 172 I HN 0.166 nan 8.210 nan 0.000 0.433 173 K N 1.444 121.874 120.400 0.051 0.000 2.001 173 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 173 K C 2.203 178.855 176.600 0.087 0.000 1.048 173 K CA 1.216 57.542 56.287 0.065 0.000 0.932 173 K CB -0.024 32.505 32.500 0.049 0.000 0.715 173 K HN 0.211 nan 8.250 nan 0.000 0.437 174 L N 0.492 121.759 121.223 0.072 0.000 2.012 174 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 174 L C 2.701 179.648 176.870 0.128 0.000 1.073 174 L CA 1.212 56.104 54.840 0.086 0.000 0.748 174 L CB -0.343 41.745 42.059 0.048 0.000 0.891 174 L HN 0.344 nan 8.230 nan 0.000 0.431 175 M N 0.029 119.690 119.600 0.102 0.000 2.279 175 M HA -0.159 4.321 4.480 -0.000 0.000 0.264 175 M C 1.740 178.185 176.300 0.243 0.000 1.062 175 M CA 1.669 57.048 55.300 0.133 0.000 1.099 175 M CB -0.441 32.191 32.600 0.054 0.000 1.394 175 M HN 0.140 nan 8.290 nan 0.000 0.426 176 N N -0.157 118.685 118.700 0.236 0.000 2.250 176 N HA -0.097 4.643 4.740 -0.000 0.000 0.181 176 N C 1.613 177.329 175.510 0.342 0.000 1.017 176 N CA 0.975 54.231 53.050 0.343 0.000 0.866 176 N CB -0.340 38.297 38.487 0.251 0.000 0.985 176 N HN 0.266 nan 8.380 nan 0.000 0.429 177 K N 0.820 121.368 120.400 0.246 0.000 2.009 177 K HA -0.076 4.244 4.320 -0.000 0.000 0.210 177 K C 1.873 178.610 176.600 0.228 0.000 1.049 177 K CA 0.929 57.344 56.287 0.213 0.000 0.929 177 K CB -0.730 31.869 32.500 0.165 0.000 0.714 177 K HN 0.100 nan 8.250 nan 0.000 0.440 178 F N 0.688 120.717 119.950 0.131 0.000 2.043 178 F HA -0.270 4.257 4.527 -0.000 0.000 0.297 178 F C 2.419 178.327 175.800 0.181 0.000 1.121 178 F CA 2.290 60.371 58.000 0.134 0.000 1.199 178 F CB -1.181 37.866 39.000 0.077 0.000 0.968 178 F HN 0.121 nan 8.300 nan 0.000 0.478 179 S N -0.349 115.438 115.700 0.145 0.000 2.387 179 S HA -0.331 4.139 4.470 -0.000 0.000 0.230 179 S C 2.105 176.615 174.600 -0.150 0.000 1.035 179 S CA 1.719 59.892 58.200 -0.044 0.000 1.014 179 S CB -0.667 62.467 63.200 -0.110 0.000 0.836 179 S HN 0.746 nan 8.310 nan 0.000 0.466 180 Q N 0.343 120.175 119.800 0.052 0.000 1.941 180 Q HA -0.104 4.236 4.340 -0.000 0.000 0.201 180 Q C 2.125 178.146 176.000 0.036 0.000 0.982 180 Q CA 1.925 57.824 55.803 0.159 0.000 0.839 180 Q CB -0.439 28.474 28.738 0.292 0.000 0.904 180 Q HN 0.610 nan 8.270 nan 0.000 0.427 181 I N 0.414 120.994 120.570 0.017 0.000 2.103 181 I HA -0.357 3.813 4.170 -0.000 0.000 0.241 181 I C 2.388 178.442 176.117 -0.105 0.000 1.036 181 I CA 1.991 63.276 61.300 -0.026 0.000 1.300 181 I CB -0.474 37.527 38.000 0.002 0.000 1.010 181 I HN 0.342 nan 8.210 nan 0.000 0.406 182 F N 0.568 120.271 119.950 -0.411 0.000 2.161 182 F HA -0.243 4.284 4.527 -0.000 0.000 0.300 182 F C 2.121 177.713 175.800 -0.346 0.000 1.089 182 F CA 1.426 59.154 58.000 -0.453 0.000 1.282 182 F CB -0.019 38.489 39.000 -0.821 0.000 1.010 182 F HN -0.065 nan 8.300 nan 0.000 0.485 183 L N 0.412 121.546 121.223 -0.148 0.000 2.072 183 L HA -0.181 4.159 4.340 -0.000 0.000 0.205 183 L C 2.139 178.928 176.870 -0.136 0.000 1.079 183 L CA 1.583 56.303 54.840 -0.200 0.000 0.752 183 L CB -1.378 40.638 42.059 -0.070 0.000 0.906 183 L HN 0.247 nan 8.230 nan 0.000 0.436 184 N N -0.477 118.176 118.700 -0.078 0.000 2.550 184 N HA -0.103 4.637 4.740 -0.000 0.000 0.186 184 N C 1.556 176.999 175.510 -0.110 0.000 1.110 184 N CA 0.707 53.729 53.050 -0.046 0.000 0.912 184 N CB 0.177 38.664 38.487 -0.001 0.000 0.968 184 N HN 0.395 nan 8.380 nan 0.000 0.448 185 G N 0.393 109.061 108.800 -0.220 0.000 2.813 185 G HA2 0.129 4.089 3.960 -0.000 0.000 0.209 185 G HA3 0.129 4.089 3.960 -0.000 0.000 0.209 185 G C 0.604 175.328 174.900 -0.293 0.000 1.150 185 G CA -0.103 44.834 45.100 -0.272 0.000 0.785 185 G HN 0.118 nan 8.290 nan 0.000 0.535 186 L N 0.250 121.308 121.223 -0.274 0.000 2.344 186 L HA 0.567 4.907 4.340 -0.000 0.000 0.272 186 L C 0.348 177.169 176.870 -0.081 0.000 1.035 186 L CA -0.676 54.030 54.840 -0.222 0.000 0.807 186 L CB 1.763 43.645 42.059 -0.295 0.000 1.237 186 L HN -0.015 nan 8.230 nan 0.000 0.442 187 S N 0.390 116.062 115.700 -0.046 0.000 2.745 187 S HA 0.774 5.244 4.470 -0.000 0.000 0.292 187 S C -0.051 174.580 174.600 0.052 0.000 1.133 187 S CA 0.569 58.768 58.200 -0.002 0.000 0.998 187 S CB 1.300 64.489 63.200 -0.018 0.000 1.087 187 S HN 0.861 nan 8.310 nan 0.000 0.551 188 K N 0.000 120.426 120.400 0.043 0.000 2.780 188 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 188 K CA 0.000 56.318 56.287 0.051 0.000 0.838 188 K CB 0.000 32.534 32.500 0.056 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543