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 1jty_1_A DATA FIRST_RESID 2 DATA SEQUENCE NLKDKILGVA KELFIKNGYN ATTTGEIVKL SESSKGNLYY HFKTKENLFL DATA SEQUENCE EILNIEESKW QEQWKKEQIK AKTNREKFYL YNELSLTTEY YYPLQNAIIE DATA SEQUENCE FYTEYYKTNS INEKMNKLEN KYIDAYHVIF KEGNLNGEWS INDVNAVSKI DATA SEQUENCE AANAVNGIVT FTHEQNINER IKLMNKFSQI FLNGLS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.515 175.510 0.008 0.000 1.280 2 N CA 0.000 53.058 53.050 0.014 0.000 0.885 2 N CB 0.000 38.499 38.487 0.020 0.000 1.341 3 L N 3.234 124.468 121.223 0.019 0.000 2.263 3 L HA -0.005 4.335 4.340 -0.000 0.000 0.216 3 L C 2.156 179.021 176.870 -0.008 0.000 1.111 3 L CA 2.033 56.889 54.840 0.027 0.000 0.773 3 L CB -0.590 41.508 42.059 0.066 0.000 0.906 3 L HN 0.348 nan 8.230 nan 0.000 0.439 4 K N -0.780 119.565 120.400 -0.091 0.000 2.007 4 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 4 K C 1.708 178.315 176.600 0.013 0.000 1.047 4 K CA 1.447 57.630 56.287 -0.173 0.000 0.937 4 K CB -0.114 32.183 32.500 -0.337 0.000 0.718 4 K HN 0.344 nan 8.250 nan 0.000 0.438 5 D N 0.917 121.322 120.400 0.008 0.000 2.123 5 D HA -0.176 4.463 4.640 -0.000 0.000 0.196 5 D C 1.796 178.107 176.300 0.018 0.000 0.992 5 D CA 1.220 55.235 54.000 0.025 0.000 0.833 5 D CB -0.060 40.752 40.800 0.019 0.000 0.954 5 D HN 0.147 nan 8.370 nan 0.000 0.455 6 K N 0.440 120.849 120.400 0.015 0.000 2.063 6 K HA -0.078 4.242 4.320 -0.000 0.000 0.208 6 K C 2.201 178.804 176.600 0.006 0.000 1.048 6 K CA 0.723 57.017 56.287 0.011 0.000 0.928 6 K CB -0.147 32.363 32.500 0.016 0.000 0.713 6 K HN 0.117 nan 8.250 nan 0.000 0.442 7 I N 0.556 121.139 120.570 0.020 0.000 2.142 7 I HA -0.315 3.854 4.170 -0.000 0.000 0.240 7 I C 2.038 178.124 176.117 -0.051 0.000 1.078 7 I CA 1.261 62.565 61.300 0.006 0.000 1.343 7 I CB -0.401 37.649 38.000 0.083 0.000 1.046 7 I HN 0.152 nan 8.210 nan 0.000 0.405 8 L N 0.637 121.836 121.223 -0.040 0.000 2.079 8 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 8 L C 2.670 179.524 176.870 -0.027 0.000 1.081 8 L CA 1.569 56.374 54.840 -0.058 0.000 0.752 8 L CB -1.199 40.857 42.059 -0.005 0.000 0.896 8 L HN 0.352 nan 8.230 nan 0.000 0.433 9 G N -0.375 108.416 108.800 -0.015 0.000 2.404 9 G HA2 -0.148 3.811 3.960 -0.000 0.000 0.214 9 G HA3 -0.148 3.811 3.960 -0.000 0.000 0.214 9 G C 1.574 176.460 174.900 -0.025 0.000 1.189 9 G CA 0.817 45.911 45.100 -0.011 0.000 0.789 9 G HN 0.175 nan 8.290 nan 0.000 0.533 10 V N 1.771 121.661 119.914 -0.040 0.000 2.307 10 V HA -0.100 4.020 4.120 -0.000 0.000 0.245 10 V C 3.342 179.370 176.094 -0.111 0.000 1.045 10 V CA 1.915 64.177 62.300 -0.063 0.000 1.024 10 V CB -1.068 30.718 31.823 -0.061 0.000 0.651 10 V HN 0.469 nan 8.190 nan 0.000 0.449 11 A N 0.336 123.074 122.820 -0.136 0.000 1.884 11 A HA -0.357 3.963 4.320 -0.000 0.000 0.219 11 A C 2.343 179.834 177.584 -0.156 0.000 1.197 11 A CA 2.703 54.591 52.037 -0.248 0.000 0.637 11 A CB -0.654 18.263 19.000 -0.138 0.000 0.827 11 A HN 0.561 nan 8.150 nan 0.000 0.450 12 K N 0.232 120.665 120.400 0.055 0.000 2.020 12 K HA -0.265 4.055 4.320 -0.000 0.000 0.212 12 K C 2.113 178.777 176.600 0.107 0.000 1.050 12 K CA 2.050 58.436 56.287 0.166 0.000 0.929 12 K CB -0.346 32.197 32.500 0.072 0.000 0.714 12 K HN 0.770 nan 8.250 nan 0.000 0.443 13 E N 0.778 120.987 120.200 0.014 0.000 2.110 13 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 13 E C 2.287 178.877 176.600 -0.016 0.000 0.988 13 E CA 1.133 57.532 56.400 -0.001 0.000 0.804 13 E CB -0.522 29.165 29.700 -0.021 0.000 0.745 13 E HN 0.350 nan 8.360 nan 0.000 0.458 14 L N 0.004 121.169 121.223 -0.097 0.000 2.012 14 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 14 L C 2.629 179.455 176.870 -0.073 0.000 1.073 14 L CA 1.540 56.286 54.840 -0.156 0.000 0.748 14 L CB -0.396 41.468 42.059 -0.325 0.000 0.891 14 L HN 0.130 nan 8.230 nan 0.000 0.431 15 F N -0.336 119.642 119.950 0.047 0.000 2.134 15 F HA -0.240 4.286 4.527 -0.001 0.000 0.299 15 F C 2.399 178.240 175.800 0.068 0.000 1.097 15 F CA 0.865 58.920 58.000 0.093 0.000 1.264 15 F CB -0.168 38.962 39.000 0.216 0.000 1.001 15 F HN -0.010 nan 8.300 nan 0.000 0.479 16 I N -0.289 120.413 120.570 0.220 0.000 2.394 16 I HA -0.243 3.927 4.170 -0.000 0.000 0.251 16 I C 2.382 178.534 176.117 0.059 0.000 1.136 16 I CA 1.173 62.531 61.300 0.098 0.000 1.425 16 I CB -0.374 37.643 38.000 0.027 0.000 1.079 16 I HN 0.046 nan 8.210 nan 0.000 0.425 17 K N 0.471 120.899 120.400 0.047 0.000 2.361 17 K HA 0.028 4.348 4.320 -0.000 0.000 0.196 17 K C 0.652 177.269 176.600 0.028 0.000 1.039 17 K CA 0.708 57.007 56.287 0.021 0.000 1.001 17 K CB 0.284 32.782 32.500 -0.003 0.000 0.795 17 K HN 0.307 nan 8.250 nan 0.000 0.495 18 N N -0.439 118.294 118.700 0.056 0.000 2.193 18 N HA 0.067 4.807 4.740 -0.000 0.000 0.236 18 N C -0.116 175.451 175.510 0.095 0.000 1.347 18 N CA 0.615 53.697 53.050 0.053 0.000 0.812 18 N CB 1.669 40.167 38.487 0.019 0.000 1.297 18 N HN 0.219 nan 8.380 nan 0.000 0.499 19 G N 1.122 110.011 108.800 0.148 0.000 2.782 19 G HA2 -0.359 3.600 3.960 -0.000 0.000 0.228 19 G HA3 -0.359 3.600 3.960 -0.000 0.000 0.228 19 G C 0.144 175.219 174.900 0.291 0.000 1.372 19 G CA 0.120 45.326 45.100 0.178 0.000 0.862 19 G HN 0.217 nan 8.290 nan 0.000 0.547 20 Y N 1.036 121.381 120.300 0.074 0.000 2.231 20 Y HA 0.063 4.612 4.550 -0.001 0.000 0.294 20 Y C 2.742 178.721 175.900 0.132 0.000 1.120 20 Y CA 2.275 60.375 58.100 -0.000 0.000 1.141 20 Y CB -0.365 37.900 38.460 -0.325 0.000 1.022 20 Y HN 0.601 nan 8.280 nan 0.000 0.523 21 N N 0.444 119.147 118.700 0.004 0.000 2.058 21 N HA -0.175 4.565 4.740 -0.000 0.000 0.191 21 N C 1.926 177.393 175.510 -0.072 0.000 1.037 21 N CA 1.829 54.838 53.050 -0.067 0.000 0.848 21 N CB -0.492 38.017 38.487 0.036 0.000 1.021 21 N HN 0.442 nan 8.380 nan 0.000 0.422 22 A N 0.090 122.903 122.820 -0.011 0.000 2.067 22 A HA 0.004 4.324 4.320 -0.000 0.000 0.219 22 A C 0.801 178.365 177.584 -0.033 0.000 1.158 22 A CA 0.771 52.799 52.037 -0.015 0.000 0.661 22 A CB -0.540 18.462 19.000 0.003 0.000 0.801 22 A HN 0.195 nan 8.150 nan 0.000 0.452 23 T N 2.243 116.781 114.554 -0.026 0.000 2.769 23 T HA 0.369 4.719 4.350 -0.000 0.000 0.293 23 T C 0.480 175.115 174.700 -0.108 0.000 0.931 23 T CA 0.572 62.613 62.100 -0.098 0.000 1.139 23 T CB 0.346 69.088 68.868 -0.209 0.000 0.881 23 T HN 0.540 nan 8.240 nan 0.000 0.532 24 T N -0.248 114.246 114.554 -0.100 0.000 2.928 24 T HA 0.328 4.678 4.350 -0.000 0.000 0.284 24 T C 1.736 176.396 174.700 -0.067 0.000 1.008 24 T CA -0.530 61.532 62.100 -0.064 0.000 1.057 24 T CB 1.308 70.152 68.868 -0.040 0.000 1.018 24 T HN 0.525 nan 8.240 nan 0.000 0.493 25 T N -0.700 113.844 114.554 -0.016 0.000 2.915 25 T HA 0.065 4.414 4.350 -0.000 0.000 0.269 25 T C 2.284 176.985 174.700 0.001 0.000 1.071 25 T CA 1.019 63.121 62.100 0.005 0.000 1.132 25 T CB -1.087 67.822 68.868 0.069 0.000 0.878 25 T HN 0.824 nan 8.240 nan 0.000 0.479 26 G N 1.596 110.396 108.800 0.000 0.000 2.440 26 G HA2 -0.189 3.770 3.960 -0.000 0.000 0.218 26 G HA3 -0.189 3.770 3.960 -0.000 0.000 0.218 26 G C 1.485 176.375 174.900 -0.017 0.000 1.154 26 G CA 0.809 45.910 45.100 0.001 0.000 0.767 26 G HN 0.626 nan 8.290 nan 0.000 0.552 27 E N 0.193 120.369 120.200 -0.040 0.000 2.031 27 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 27 E C 2.549 179.109 176.600 -0.066 0.000 0.994 27 E CA 0.902 57.268 56.400 -0.057 0.000 0.800 27 E CB -0.231 29.418 29.700 -0.084 0.000 0.752 27 E HN 0.485 nan 8.360 nan 0.000 0.447 28 I N 0.969 121.484 120.570 -0.091 0.000 2.194 28 I HA -0.276 3.894 4.170 -0.000 0.000 0.246 28 I C 2.378 178.475 176.117 -0.033 0.000 1.093 28 I CA 0.937 62.180 61.300 -0.096 0.000 1.355 28 I CB -0.361 37.567 38.000 -0.120 0.000 1.046 28 I HN 0.009 nan 8.210 nan 0.000 0.413 29 V N 0.446 120.360 119.914 -0.001 0.000 2.453 29 V HA -0.191 3.929 4.120 -0.000 0.000 0.247 29 V C 2.544 178.648 176.094 0.018 0.000 1.048 29 V CA 1.466 63.784 62.300 0.031 0.000 1.049 29 V CB -0.580 31.274 31.823 0.051 0.000 0.672 29 V HN 0.320 nan 8.190 nan 0.000 0.457 30 K N 0.524 120.925 120.400 0.002 0.000 1.973 30 K HA -0.049 4.271 4.320 -0.000 0.000 0.210 30 K C 2.020 178.617 176.600 -0.006 0.000 1.045 30 K CA 1.642 57.928 56.287 -0.001 0.000 0.937 30 K CB -0.704 31.791 32.500 -0.008 0.000 0.721 30 K HN 0.378 nan 8.250 nan 0.000 0.438 31 L N 1.421 122.633 121.223 -0.019 0.000 2.353 31 L HA -0.124 4.215 4.340 -0.000 0.000 0.220 31 L C 2.086 178.946 176.870 -0.016 0.000 1.133 31 L CA 1.335 56.161 54.840 -0.022 0.000 0.798 31 L CB -0.311 41.725 42.059 -0.039 0.000 0.922 31 L HN 0.204 nan 8.230 nan 0.000 0.445 32 S N -1.814 113.881 115.700 -0.009 0.000 2.524 32 S HA 0.013 4.483 4.470 -0.000 0.000 0.216 32 S C 0.708 175.318 174.600 0.017 0.000 0.987 32 S CA -0.244 57.958 58.200 0.002 0.000 0.909 32 S CB -0.009 63.196 63.200 0.009 0.000 0.781 32 S HN 0.431 nan 8.310 nan 0.000 0.521 33 E N 0.607 120.817 120.200 0.016 0.000 2.320 33 E HA -0.161 4.189 4.350 -0.000 0.000 0.234 33 E C -0.071 176.551 176.600 0.036 0.000 1.183 33 E CA 0.587 56.999 56.400 0.021 0.000 0.713 33 E CB -1.767 27.943 29.700 0.017 0.000 1.226 33 E HN 0.543 nan 8.360 nan 0.000 0.382 34 S N -0.723 115.006 115.700 0.049 0.000 2.894 34 S HA 0.746 5.216 4.470 -0.000 0.000 0.298 34 S C -0.694 173.949 174.600 0.072 0.000 1.054 34 S CA 0.169 58.412 58.200 0.072 0.000 0.903 34 S CB 1.617 64.881 63.200 0.106 0.000 1.356 34 S HN 0.312 nan 8.310 nan 0.000 0.626 35 S N 0.181 115.939 115.700 0.097 0.000 2.536 35 S HA 0.456 4.926 4.470 -0.000 0.000 0.287 35 S C 0.162 174.834 174.600 0.121 0.000 1.101 35 S CA -0.961 57.291 58.200 0.087 0.000 0.950 35 S CB 1.604 64.847 63.200 0.071 0.000 1.056 35 S HN 0.743 nan 8.310 nan 0.000 0.481 36 K N 1.695 122.158 120.400 0.104 0.000 2.173 36 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 36 K C 2.030 178.739 176.600 0.182 0.000 1.046 36 K CA 1.618 57.984 56.287 0.133 0.000 0.929 36 K CB -0.798 31.753 32.500 0.085 0.000 0.720 36 K HN 0.738 nan 8.250 nan 0.000 0.453 37 G N 2.396 111.280 108.800 0.139 0.000 2.552 37 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.216 37 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.216 37 G C 1.401 176.432 174.900 0.219 0.000 1.240 37 G CA 0.911 46.106 45.100 0.158 0.000 0.796 37 G HN 0.315 nan 8.290 nan 0.000 0.568 38 N N 0.499 119.304 118.700 0.174 0.000 2.205 38 N HA -0.096 4.644 4.740 -0.000 0.000 0.186 38 N C 2.083 177.815 175.510 0.371 0.000 1.015 38 N CA 0.876 54.057 53.050 0.218 0.000 0.862 38 N CB -0.222 38.382 38.487 0.195 0.000 0.986 38 N HN 0.275 nan 8.380 nan 0.000 0.429 39 L N 0.302 121.730 121.223 0.341 0.000 1.973 39 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 39 L C 2.214 179.327 176.870 0.404 0.000 1.073 39 L CA 1.704 56.788 54.840 0.406 0.000 0.746 39 L CB -1.420 40.826 42.059 0.311 0.000 0.891 39 L HN 0.169 nan 8.230 nan 0.000 0.433 40 Y N 0.006 120.439 120.300 0.222 0.000 2.181 40 Y HA -0.392 4.157 4.550 -0.000 0.000 0.284 40 Y C 2.675 178.645 175.900 0.117 0.000 1.179 40 Y CA 2.391 60.591 58.100 0.167 0.000 1.179 40 Y CB -0.878 37.657 38.460 0.125 0.000 0.973 40 Y HN 0.403 nan 8.280 nan 0.000 0.519 41 Y N -0.302 119.993 120.300 -0.009 0.000 2.181 41 Y HA -0.282 4.268 4.550 -0.001 0.000 0.288 41 Y C 2.510 178.194 175.900 -0.361 0.000 1.146 41 Y CA 2.375 60.346 58.100 -0.216 0.000 1.164 41 Y CB -0.781 37.553 38.460 -0.211 0.000 0.982 41 Y HN 0.229 nan 8.280 nan 0.000 0.515 42 H N -1.529 117.341 119.070 -0.333 0.000 2.372 42 H HA -0.009 4.547 4.556 -0.001 0.000 0.301 42 H C 1.192 175.867 175.328 -1.088 0.000 1.065 42 H CA 2.007 57.586 56.048 -0.782 0.000 1.364 42 H CB -0.184 29.185 29.762 -0.655 0.000 1.406 42 H HN 0.471 nan 8.280 nan 0.000 0.521 43 F N -0.958 118.984 119.950 -0.014 0.000 2.789 43 F HA 0.200 4.727 4.527 -0.001 0.000 0.320 43 F C 1.415 177.154 175.800 -0.102 0.000 1.079 43 F CA -0.154 57.827 58.000 -0.033 0.000 1.205 43 F CB 0.685 39.722 39.000 0.061 0.000 1.046 43 F HN -0.165 nan 8.300 nan 0.000 0.586 44 K N -0.109 120.237 120.400 -0.091 0.000 3.495 44 K HA -0.201 4.119 4.320 -0.000 0.000 0.288 44 K C 0.191 176.880 176.600 0.149 0.000 0.908 44 K CA 1.708 57.837 56.287 -0.264 0.000 1.231 44 K CB -1.449 30.861 32.500 -0.317 0.000 1.399 44 K HN 0.493 nan 8.250 nan 0.000 0.465 45 T N -3.555 111.122 114.554 0.205 0.000 2.802 45 T HA 0.444 4.793 4.350 -0.000 0.000 0.311 45 T C 0.308 175.162 174.700 0.255 0.000 1.405 45 T CA -0.486 61.753 62.100 0.233 0.000 1.016 45 T CB 2.101 71.078 68.868 0.180 0.000 1.352 45 T HN 0.093 nan 8.240 nan 0.000 0.498 46 K N 0.699 121.257 120.400 0.264 0.000 2.002 46 K HA -0.128 4.192 4.320 -0.000 0.000 0.209 46 K C 1.755 178.605 176.600 0.417 0.000 1.048 46 K CA 2.257 58.738 56.287 0.323 0.000 0.930 46 K CB -0.453 32.218 32.500 0.285 0.000 0.714 46 K HN 0.683 nan 8.250 nan 0.000 0.438 47 E N 0.639 121.082 120.200 0.405 0.000 2.108 47 E HA -0.259 4.090 4.350 -0.000 0.000 0.203 47 E C 1.853 178.630 176.600 0.295 0.000 1.022 47 E CA 1.837 58.461 56.400 0.374 0.000 0.823 47 E CB -0.501 29.133 29.700 -0.110 0.000 0.744 47 E HN 0.383 nan 8.360 nan 0.000 0.456 48 N N 0.083 118.903 118.700 0.200 0.000 2.216 48 N HA -0.073 4.667 4.740 -0.000 0.000 0.183 48 N C 1.597 177.225 175.510 0.196 0.000 1.017 48 N CA 0.647 53.800 53.050 0.172 0.000 0.861 48 N CB -0.175 38.407 38.487 0.158 0.000 0.986 48 N HN 0.181 nan 8.380 nan 0.000 0.428 49 L N -0.677 120.662 121.223 0.193 0.000 2.012 49 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 49 L C 2.012 178.868 176.870 -0.023 0.000 1.073 49 L CA 1.444 56.244 54.840 -0.067 0.000 0.748 49 L CB -0.542 41.434 42.059 -0.139 0.000 0.891 49 L HN 0.192 nan 8.230 nan 0.000 0.431 50 F N 0.391 120.304 119.950 -0.062 0.000 2.065 50 F HA -0.329 4.198 4.527 -0.000 0.000 0.298 50 F C 2.347 177.947 175.800 -0.334 0.000 1.112 50 F CA 1.772 59.605 58.000 -0.278 0.000 1.212 50 F CB -0.189 38.500 39.000 -0.518 0.000 0.975 50 F HN -0.007 nan 8.300 nan 0.000 0.476 51 L N 0.206 121.276 121.223 -0.255 0.000 2.021 51 L HA -0.311 4.028 4.340 -0.000 0.000 0.215 51 L C 2.481 179.236 176.870 -0.192 0.000 1.074 51 L CA 2.134 56.821 54.840 -0.255 0.000 0.760 51 L CB -0.646 41.378 42.059 -0.058 0.000 0.889 51 L HN 0.255 nan 8.230 nan 0.000 0.433 52 E N 0.109 120.263 120.200 -0.077 0.000 2.110 52 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 52 E C 2.220 178.769 176.600 -0.084 0.000 0.988 52 E CA 1.142 57.539 56.400 -0.006 0.000 0.804 52 E CB -0.016 29.794 29.700 0.184 0.000 0.745 52 E HN 0.462 nan 8.360 nan 0.000 0.458 53 I N 0.247 120.703 120.570 -0.191 0.000 2.226 53 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 53 I C 2.184 178.150 176.117 -0.252 0.000 1.100 53 I CA 0.366 61.542 61.300 -0.207 0.000 1.374 53 I CB -0.168 37.675 38.000 -0.261 0.000 1.057 53 I HN 0.225 nan 8.210 nan 0.000 0.413 54 L N 0.990 121.950 121.223 -0.437 0.000 2.043 54 L HA -0.266 4.073 4.340 -0.000 0.000 0.212 54 L C 2.011 178.813 176.870 -0.113 0.000 1.075 54 L CA 2.057 56.688 54.840 -0.349 0.000 0.752 54 L CB -1.083 40.704 42.059 -0.453 0.000 0.891 54 L HN 0.253 nan 8.230 nan 0.000 0.432 55 N N -1.076 117.566 118.700 -0.097 0.000 2.142 55 N HA -0.117 4.623 4.740 -0.000 0.000 0.186 55 N C 1.917 177.423 175.510 -0.006 0.000 1.023 55 N CA 1.117 54.145 53.050 -0.036 0.000 0.852 55 N CB -0.093 38.376 38.487 -0.031 0.000 0.998 55 N HN 0.269 nan 8.380 nan 0.000 0.424 56 I N 1.184 121.748 120.570 -0.009 0.000 2.264 56 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 56 I C 1.957 178.106 176.117 0.053 0.000 1.111 56 I CA 1.016 62.328 61.300 0.020 0.000 1.382 56 I CB -0.131 37.878 38.000 0.015 0.000 1.060 56 I HN 0.229 nan 8.210 nan 0.000 0.418 57 E N 0.605 120.837 120.200 0.053 0.000 2.047 57 E HA -0.256 4.094 4.350 -0.000 0.000 0.191 57 E C 1.942 178.650 176.600 0.180 0.000 0.987 57 E CA 1.415 57.889 56.400 0.124 0.000 0.799 57 E CB -0.354 29.424 29.700 0.130 0.000 0.752 57 E HN 0.522 nan 8.360 nan 0.000 0.449 58 E N 1.340 121.635 120.200 0.159 0.000 2.171 58 E HA -0.146 4.204 4.350 -0.000 0.000 0.197 58 E C 1.863 178.566 176.600 0.172 0.000 0.997 58 E CA 1.886 58.403 56.400 0.194 0.000 0.810 58 E CB -0.347 29.341 29.700 -0.020 0.000 0.738 58 E HN -0.026 nan 8.360 nan 0.000 0.467 59 S N 0.135 115.898 115.700 0.106 0.000 2.406 59 S HA -0.017 4.453 4.470 -0.000 0.000 0.228 59 S C 1.628 176.304 174.600 0.127 0.000 1.020 59 S CA 1.050 59.301 58.200 0.085 0.000 0.965 59 S CB -0.128 63.100 63.200 0.047 0.000 0.798 59 S HN 0.330 nan 8.310 nan 0.000 0.488 60 K N 0.512 121.013 120.400 0.169 0.000 2.103 60 K HA -0.072 4.248 4.320 -0.000 0.000 0.204 60 K C 1.895 178.670 176.600 0.292 0.000 1.052 60 K CA 0.884 57.286 56.287 0.192 0.000 0.945 60 K CB -0.196 32.420 32.500 0.193 0.000 0.722 60 K HN 0.502 nan 8.250 nan 0.000 0.443 61 W N 2.420 123.786 121.300 0.110 0.000 2.332 61 W HA -0.292 4.368 4.660 -0.000 0.000 0.321 61 W C 1.720 178.344 176.519 0.175 0.000 1.219 61 W CA 1.052 58.477 57.345 0.134 0.000 1.277 61 W CB 0.010 29.557 29.460 0.145 0.000 1.161 61 W HN 0.108 nan 8.180 nan 0.000 0.476 62 Q N 0.665 120.537 119.800 0.121 0.000 2.197 62 Q HA -0.256 4.084 4.340 -0.000 0.000 0.211 62 Q C 1.800 177.785 176.000 -0.026 0.000 0.993 62 Q CA 1.802 57.597 55.803 -0.012 0.000 0.883 62 Q CB -0.843 27.913 28.738 0.031 0.000 0.916 62 Q HN 0.433 nan 8.270 nan 0.000 0.418 63 E N 0.744 120.957 120.200 0.023 0.000 2.001 63 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 63 E C 2.043 178.633 176.600 -0.018 0.000 1.002 63 E CA 1.046 57.453 56.400 0.010 0.000 0.819 63 E CB -0.251 29.481 29.700 0.054 0.000 0.769 63 E HN 0.463 nan 8.360 nan 0.000 0.454 64 Q N -0.190 119.623 119.800 0.022 0.000 2.082 64 Q HA -0.224 4.115 4.340 -0.000 0.000 0.211 64 Q C 2.116 178.084 176.000 -0.053 0.000 1.002 64 Q CA 1.901 57.713 55.803 0.015 0.000 0.868 64 Q CB -0.577 28.232 28.738 0.119 0.000 0.931 64 Q HN 0.512 nan 8.270 nan 0.000 0.414 65 W N 1.771 122.769 121.300 -0.503 0.000 2.325 65 W HA -0.245 4.415 4.660 -0.000 0.000 0.299 65 W C 1.988 178.346 176.519 -0.269 0.000 1.215 65 W CA 1.213 58.273 57.345 -0.476 0.000 1.244 65 W CB 0.011 29.087 29.460 -0.641 0.000 1.140 65 W HN 0.122 nan 8.180 nan 0.000 0.523 66 K N 0.724 120.957 120.400 -0.278 0.000 2.217 66 K HA -0.151 4.168 4.320 -0.000 0.000 0.202 66 K C 1.918 178.342 176.600 -0.293 0.000 1.051 66 K CA 1.183 57.257 56.287 -0.355 0.000 0.952 66 K CB -0.012 32.372 32.500 -0.194 0.000 0.736 66 K HN 0.143 nan 8.250 nan 0.000 0.453 67 K N 0.048 120.333 120.400 -0.190 0.000 2.121 67 K HA -0.070 4.250 4.320 -0.000 0.000 0.203 67 K C 1.756 178.276 176.600 -0.134 0.000 1.041 67 K CA 0.739 56.947 56.287 -0.132 0.000 0.969 67 K CB -0.007 32.458 32.500 -0.059 0.000 0.799 67 K HN -0.025 nan 8.250 nan 0.000 0.456 68 E N 2.203 122.352 120.200 -0.084 0.000 2.510 68 E HA -0.181 4.169 4.350 -0.000 0.000 0.202 68 E C 1.591 178.132 176.600 -0.098 0.000 1.072 68 E CA 0.886 57.277 56.400 -0.015 0.000 0.883 68 E CB -0.041 29.727 29.700 0.113 0.000 0.818 68 E HN 0.343 nan 8.360 nan 0.000 0.548 69 Q N 0.053 119.627 119.800 -0.377 0.000 2.319 69 Q HA 0.033 4.373 4.340 -0.000 0.000 0.202 69 Q C 1.800 177.595 176.000 -0.342 0.000 0.896 69 Q CA 0.402 55.843 55.803 -0.602 0.000 0.942 69 Q CB -0.334 27.510 28.738 -1.489 0.000 1.083 69 Q HN 0.582 nan 8.270 nan 0.000 0.510 70 I N -1.570 118.864 120.570 -0.227 0.000 3.001 70 I HA -0.056 4.114 4.170 -0.000 0.000 0.268 70 I C 1.030 177.095 176.117 -0.087 0.000 1.267 70 I CA 0.402 61.613 61.300 -0.148 0.000 1.472 70 I CB -0.073 37.858 38.000 -0.115 0.000 1.089 70 I HN -0.014 nan 8.210 nan 0.000 0.468 71 K N 2.183 122.544 120.400 -0.065 0.000 2.487 71 K HA 0.331 4.650 4.320 -0.000 0.000 0.192 71 K C 0.485 177.088 176.600 0.005 0.000 1.027 71 K CA 0.441 56.719 56.287 -0.015 0.000 1.054 71 K CB 0.175 32.683 32.500 0.015 0.000 0.824 71 K HN 0.423 nan 8.250 nan 0.000 0.510 72 A N 2.019 124.830 122.820 -0.014 0.000 2.483 72 A HA 0.191 4.511 4.320 -0.000 0.000 0.308 72 A C 0.792 178.375 177.584 -0.000 0.000 1.291 72 A CA -0.735 51.319 52.037 0.028 0.000 0.774 72 A CB 0.834 19.887 19.000 0.088 0.000 1.134 72 A HN 0.129 nan 8.150 nan 0.000 0.471 73 K N 1.733 122.137 120.400 0.006 0.000 1.978 73 K HA -0.111 4.209 4.320 -0.000 0.000 0.214 73 K C 1.206 177.803 176.600 -0.004 0.000 1.049 73 K CA 2.159 58.440 56.287 -0.010 0.000 0.939 73 K CB -0.199 32.298 32.500 -0.006 0.000 0.721 73 K HN 0.729 nan 8.250 nan 0.000 0.441 74 T N -1.264 113.305 114.554 0.025 0.000 2.918 74 T HA 0.162 4.512 4.350 -0.000 0.000 0.283 74 T C 0.840 175.584 174.700 0.073 0.000 1.001 74 T CA -0.803 61.310 62.100 0.021 0.000 1.041 74 T CB 1.196 70.076 68.868 0.020 0.000 1.028 74 T HN 0.192 nan 8.240 nan 0.000 0.511 75 N N 1.106 119.823 118.700 0.028 0.000 2.205 75 N HA -0.153 4.587 4.740 -0.000 0.000 0.186 75 N C 1.932 177.646 175.510 0.341 0.000 1.015 75 N CA 1.147 54.272 53.050 0.126 0.000 0.862 75 N CB -0.400 38.074 38.487 -0.021 0.000 0.986 75 N HN 0.742 nan 8.380 nan 0.000 0.429 76 R N 1.665 122.339 120.500 0.290 0.000 2.148 76 R HA -0.070 4.270 4.340 -0.000 0.000 0.227 76 R C 1.315 177.947 176.300 0.554 0.000 1.103 76 R CA 1.198 57.607 56.100 0.514 0.000 0.983 76 R CB 0.095 30.629 30.300 0.390 0.000 0.874 76 R HN 0.328 nan 8.270 nan 0.000 0.451 77 E N 0.151 120.592 120.200 0.401 0.000 2.190 77 E HA -0.056 4.294 4.350 -0.000 0.000 0.191 77 E C 1.749 178.592 176.600 0.405 0.000 0.978 77 E CA 0.621 57.253 56.400 0.386 0.000 0.839 77 E CB 0.183 30.008 29.700 0.209 0.000 0.787 77 E HN 0.346 nan 8.360 nan 0.000 0.473 78 K N 0.616 121.241 120.400 0.374 0.000 2.057 78 K HA -0.125 4.194 4.320 -0.000 0.000 0.206 78 K C 1.990 178.875 176.600 0.475 0.000 1.050 78 K CA 1.039 57.599 56.287 0.455 0.000 0.935 78 K CB -0.228 32.500 32.500 0.380 0.000 0.715 78 K HN 0.045 nan 8.250 nan 0.000 0.439 79 F N 0.873 120.979 119.950 0.260 0.000 2.161 79 F HA -0.244 4.283 4.527 -0.001 0.000 0.300 79 F C 1.888 177.808 175.800 0.199 0.000 1.089 79 F CA 1.395 59.491 58.000 0.160 0.000 1.282 79 F CB -0.280 38.778 39.000 0.096 0.000 1.010 79 F HN -0.019 nan 8.300 nan 0.000 0.485 80 Y N -0.665 119.765 120.300 0.216 0.000 2.184 80 Y HA -0.148 4.401 4.550 -0.001 0.000 0.290 80 Y C 2.251 178.191 175.900 0.067 0.000 1.129 80 Y CA 1.614 59.769 58.100 0.091 0.000 1.144 80 Y CB -0.821 37.741 38.460 0.169 0.000 0.995 80 Y HN 0.138 nan 8.280 nan 0.000 0.513 81 L N -1.244 120.187 121.223 0.347 0.000 2.027 81 L HA -0.222 4.118 4.340 -0.000 0.000 0.206 81 L C 2.163 179.150 176.870 0.196 0.000 1.074 81 L CA 1.762 56.777 54.840 0.292 0.000 0.745 81 L CB -1.277 41.017 42.059 0.393 0.000 0.898 81 L HN 0.269 nan 8.230 nan 0.000 0.433 82 Y N 0.737 120.981 120.300 -0.094 0.000 2.128 82 Y HA -0.304 4.246 4.550 -0.000 0.000 0.284 82 Y C 2.401 178.129 175.900 -0.287 0.000 1.154 82 Y CA 2.231 60.005 58.100 -0.543 0.000 1.149 82 Y CB -0.640 37.259 38.460 -0.935 0.000 0.976 82 Y HN 0.430 nan 8.280 nan 0.000 0.505 83 N N -0.362 118.225 118.700 -0.188 0.000 2.084 83 N HA -0.199 4.541 4.740 -0.000 0.000 0.190 83 N C 1.652 177.066 175.510 -0.161 0.000 1.030 83 N CA 1.432 54.351 53.050 -0.218 0.000 0.849 83 N CB -0.161 38.185 38.487 -0.235 0.000 1.012 83 N HN 0.509 nan 8.380 nan 0.000 0.423 84 E N 0.797 120.962 120.200 -0.057 0.000 2.051 84 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 84 E C 1.978 178.550 176.600 -0.048 0.000 0.991 84 E CA 0.672 57.059 56.400 -0.022 0.000 0.799 84 E CB -0.130 29.601 29.700 0.051 0.000 0.748 84 E HN 0.171 nan 8.360 nan 0.000 0.449 85 L N 1.270 122.485 121.223 -0.013 0.000 2.021 85 L HA -0.273 4.067 4.340 -0.000 0.000 0.215 85 L C 2.252 179.085 176.870 -0.062 0.000 1.074 85 L CA 1.894 56.764 54.840 0.050 0.000 0.760 85 L CB -0.490 41.664 42.059 0.158 0.000 0.889 85 L HN 0.025 nan 8.230 nan 0.000 0.433 86 S N -0.870 114.693 115.700 -0.229 0.000 2.368 86 S HA -0.199 4.271 4.470 -0.000 0.000 0.225 86 S C 1.796 176.181 174.600 -0.359 0.000 1.030 86 S CA 1.393 59.352 58.200 -0.401 0.000 0.999 86 S CB -0.680 62.236 63.200 -0.473 0.000 0.844 86 S HN 0.399 nan 8.310 nan 0.000 0.459 87 L N 2.597 123.663 121.223 -0.261 0.000 1.994 87 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 87 L C 2.622 179.362 176.870 -0.217 0.000 1.071 87 L CA 2.527 57.228 54.840 -0.231 0.000 0.745 87 L CB -1.679 40.278 42.059 -0.170 0.000 0.892 87 L HN 0.520 nan 8.230 nan 0.000 0.431 88 T N -3.527 110.925 114.554 -0.170 0.000 2.674 88 T HA -0.217 4.133 4.350 -0.000 0.000 0.265 88 T C 1.853 176.328 174.700 -0.374 0.000 1.039 88 T CA 2.149 64.162 62.100 -0.146 0.000 1.150 88 T CB -1.654 67.204 68.868 -0.017 0.000 0.864 88 T HN 0.570 nan 8.240 nan 0.000 0.427 89 T N 0.978 115.296 114.554 -0.393 0.000 2.759 89 T HA -0.142 4.208 4.350 -0.000 0.000 0.269 89 T C 1.875 176.137 174.700 -0.729 0.000 1.042 89 T CA 1.599 63.319 62.100 -0.633 0.000 1.140 89 T CB -0.650 68.008 68.868 -0.349 0.000 0.864 89 T HN 0.664 nan 8.240 nan 0.000 0.455 90 E N -0.234 119.645 120.200 -0.535 0.000 2.478 90 E HA -0.090 4.259 4.350 -0.000 0.000 0.198 90 E C 1.685 178.091 176.600 -0.324 0.000 1.046 90 E CA 0.066 56.209 56.400 -0.428 0.000 0.870 90 E CB -0.384 29.047 29.700 -0.448 0.000 0.818 90 E HN 0.653 nan 8.360 nan 0.000 0.527 91 Y N 0.390 120.400 120.300 -0.484 0.000 2.220 91 Y HA -0.174 4.375 4.550 -0.001 0.000 0.291 91 Y C 0.948 176.763 175.900 -0.142 0.000 1.129 91 Y CA 1.572 59.491 58.100 -0.302 0.000 1.161 91 Y CB -0.024 38.317 38.460 -0.199 0.000 0.997 91 Y HN 0.300 nan 8.280 nan 0.000 0.522 92 Y N -3.111 117.161 120.300 -0.047 0.000 2.706 92 Y HA 0.302 4.852 4.550 -0.001 0.000 0.255 92 Y C -0.704 175.191 175.900 -0.009 0.000 1.163 92 Y CA -2.214 55.836 58.100 -0.084 0.000 1.174 92 Y CB -1.745 36.713 38.460 -0.003 0.000 1.200 92 Y HN 0.035 nan 8.280 nan 0.000 0.544 93 Y N 4.308 124.527 120.300 -0.134 0.000 2.569 93 Y HA 0.212 4.762 4.550 -0.001 0.000 0.332 93 Y C -1.381 174.509 175.900 -0.017 0.000 1.120 93 Y CA -1.746 56.313 58.100 -0.069 0.000 1.416 93 Y CB 1.070 39.407 38.460 -0.205 0.000 1.210 93 Y HN 0.067 nan 8.280 nan 0.000 0.528 94 P HA -0.228 nan 4.420 nan 0.000 0.211 94 P C 1.467 178.600 177.300 -0.280 0.000 1.179 94 P CA 1.547 64.479 63.100 -0.280 0.000 0.910 94 P CB 0.181 31.725 31.700 -0.261 0.000 0.785 95 L N -0.876 120.038 121.223 -0.514 0.000 2.353 95 L HA -0.209 4.130 4.340 -0.000 0.000 0.220 95 L C 2.638 179.546 176.870 0.063 0.000 1.133 95 L CA 0.882 55.627 54.840 -0.158 0.000 0.798 95 L CB -0.775 41.212 42.059 -0.120 0.000 0.922 95 L HN 0.015 nan 8.230 nan 0.000 0.445 96 Q N 0.541 120.410 119.800 0.114 0.000 2.182 96 Q HA -0.319 4.021 4.340 -0.000 0.000 0.213 96 Q C 1.979 178.026 176.000 0.079 0.000 1.000 96 Q CA 2.238 58.139 55.803 0.163 0.000 0.889 96 Q CB -0.204 28.592 28.738 0.097 0.000 0.932 96 Q HN 0.432 nan 8.270 nan 0.000 0.415 97 N N -1.369 117.369 118.700 0.062 0.000 2.376 97 N HA -0.011 4.729 4.740 -0.000 0.000 0.177 97 N C 1.291 176.854 175.510 0.087 0.000 1.024 97 N CA 0.932 54.017 53.050 0.058 0.000 0.893 97 N CB -0.005 38.509 38.487 0.044 0.000 0.980 97 N HN 0.398 nan 8.380 nan 0.000 0.439 98 A N 1.145 124.039 122.820 0.124 0.000 1.929 98 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 98 A C 2.275 179.895 177.584 0.059 0.000 1.176 98 A CA 0.547 52.654 52.037 0.116 0.000 0.628 98 A CB -0.421 18.715 19.000 0.228 0.000 0.816 98 A HN 0.214 nan 8.150 nan 0.000 0.444 99 I N -0.193 120.519 120.570 0.236 0.000 2.142 99 I HA -0.283 3.887 4.170 -0.000 0.000 0.240 99 I C 2.350 178.619 176.117 0.254 0.000 1.078 99 I CA 1.560 63.051 61.300 0.318 0.000 1.343 99 I CB -0.376 37.772 38.000 0.246 0.000 1.046 99 I HN 0.313 nan 8.210 nan 0.000 0.405 100 I N 0.606 121.244 120.570 0.114 0.000 2.208 100 I HA -0.327 3.843 4.170 -0.000 0.000 0.245 100 I C 2.444 178.627 176.117 0.111 0.000 1.097 100 I CA 1.603 62.948 61.300 0.075 0.000 1.363 100 I CB -0.465 37.541 38.000 0.010 0.000 1.051 100 I HN 0.279 nan 8.210 nan 0.000 0.413 101 E N 0.311 120.558 120.200 0.079 0.000 2.085 101 E HA -0.270 4.079 4.350 -0.000 0.000 0.194 101 E C 2.065 178.671 176.600 0.011 0.000 0.994 101 E CA 1.614 58.052 56.400 0.063 0.000 0.801 101 E CB -0.204 29.561 29.700 0.108 0.000 0.743 101 E HN 0.430 nan 8.360 nan 0.000 0.453 102 F N 0.078 119.847 119.950 -0.301 0.000 2.075 102 F HA -0.249 4.278 4.527 -0.000 0.000 0.297 102 F C 1.878 177.604 175.800 -0.124 0.000 1.113 102 F CA 1.454 59.138 58.000 -0.527 0.000 1.218 102 F CB -0.249 38.200 39.000 -0.917 0.000 0.984 102 F HN 0.008 nan 8.300 nan 0.000 0.472 103 Y N 0.492 120.852 120.300 0.100 0.000 2.315 103 Y HA -0.214 4.336 4.550 -0.001 0.000 0.288 103 Y C 2.755 178.691 175.900 0.060 0.000 1.154 103 Y CA 1.792 59.949 58.100 0.094 0.000 1.229 103 Y CB -1.060 37.483 38.460 0.139 0.000 0.980 103 Y HN 0.249 nan 8.280 nan 0.000 0.540 104 T N -3.810 110.827 114.554 0.138 0.000 3.051 104 T HA -0.026 4.324 4.350 -0.000 0.000 0.255 104 T C 1.577 176.233 174.700 -0.074 0.000 1.085 104 T CA 0.628 62.758 62.100 0.049 0.000 1.109 104 T CB 0.071 68.948 68.868 0.015 0.000 0.921 104 T HN 0.081 nan 8.240 nan 0.000 0.488 105 E N 0.214 120.308 120.200 -0.177 0.000 2.489 105 E HA 0.103 4.453 4.350 -0.000 0.000 0.193 105 E C -0.724 175.411 176.600 -0.775 0.000 1.057 105 E CA 0.203 56.377 56.400 -0.377 0.000 0.866 105 E CB 0.198 29.735 29.700 -0.272 0.000 0.916 105 E HN 0.712 nan 8.360 nan 0.000 0.500 106 Y N -1.282 118.820 120.300 -0.330 0.000 2.919 106 Y HA 0.076 4.625 4.550 -0.000 0.000 0.245 106 Y C 0.357 176.148 175.900 -0.183 0.000 0.959 106 Y CA -0.801 57.095 58.100 -0.339 0.000 1.118 106 Y CB -0.479 37.571 38.460 -0.684 0.000 1.224 106 Y HN -0.074 nan 8.280 nan 0.000 0.658 107 Y N 1.931 122.174 120.300 -0.095 0.000 2.073 107 Y HA -0.301 4.249 4.550 -0.000 0.000 0.257 107 Y C 2.259 178.153 175.900 -0.010 0.000 1.093 107 Y CA 2.689 60.770 58.100 -0.030 0.000 1.076 107 Y CB 0.070 38.519 38.460 -0.019 0.000 0.984 107 Y HN 0.204 nan 8.280 nan 0.000 0.478 108 K N -0.271 120.245 120.400 0.193 0.000 2.218 108 K HA -0.089 4.231 4.320 -0.000 0.000 0.205 108 K C 0.596 177.216 176.600 0.033 0.000 1.046 108 K CA 1.412 57.753 56.287 0.090 0.000 0.933 108 K CB -1.783 30.789 32.500 0.121 0.000 0.728 108 K HN 0.133 nan 8.250 nan 0.000 0.454 109 T N 3.509 118.097 114.554 0.056 0.000 2.708 109 T HA -0.057 4.293 4.350 -0.000 0.000 0.271 109 T C 0.967 175.675 174.700 0.013 0.000 0.985 109 T CA 0.263 62.404 62.100 0.070 0.000 1.229 109 T CB -0.110 68.874 68.868 0.193 0.000 0.934 109 T HN 0.508 nan 8.240 nan 0.000 0.522 110 N N 3.337 122.042 118.700 0.009 0.000 2.043 110 N HA -0.173 4.567 4.740 -0.000 0.000 0.193 110 N C 2.048 177.550 175.510 -0.013 0.000 1.037 110 N CA 1.772 54.818 53.050 -0.007 0.000 0.851 110 N CB -0.805 37.683 38.487 0.003 0.000 1.027 110 N HN 0.464 nan 8.380 nan 0.000 0.422 111 S N 1.092 116.788 115.700 -0.006 0.000 2.365 111 S HA -0.037 4.433 4.470 -0.000 0.000 0.221 111 S C 1.999 176.579 174.600 -0.034 0.000 1.037 111 S CA 1.162 59.353 58.200 -0.015 0.000 1.060 111 S CB -0.544 62.651 63.200 -0.009 0.000 0.974 111 S HN 0.390 nan 8.310 nan 0.000 0.427 112 I N 1.552 122.082 120.570 -0.066 0.000 2.953 112 I HA -0.139 4.031 4.170 -0.000 0.000 0.271 112 I C 1.439 177.521 176.117 -0.058 0.000 1.286 112 I CA 0.822 62.064 61.300 -0.097 0.000 1.449 112 I CB -0.447 37.396 38.000 -0.262 0.000 1.086 112 I HN 0.318 nan 8.210 nan 0.000 0.483 113 N N -0.012 118.658 118.700 -0.050 0.000 2.280 113 N HA -0.074 4.666 4.740 -0.000 0.000 0.192 113 N C 1.698 177.195 175.510 -0.021 0.000 1.109 113 N CA 0.106 53.129 53.050 -0.045 0.000 0.855 113 N CB 0.190 38.642 38.487 -0.059 0.000 0.974 113 N HN 0.214 nan 8.380 nan 0.000 0.482 114 E N 1.117 121.307 120.200 -0.015 0.000 2.028 114 E HA -0.142 4.208 4.350 -0.000 0.000 0.190 114 E C 1.219 177.818 176.600 -0.001 0.000 0.984 114 E CA 1.045 57.440 56.400 -0.007 0.000 0.800 114 E CB 0.249 29.944 29.700 -0.007 0.000 0.758 114 E HN 0.317 nan 8.360 nan 0.000 0.448 115 K N 0.393 120.792 120.400 -0.002 0.000 2.076 115 K HA -0.053 4.266 4.320 -0.000 0.000 0.204 115 K C 2.194 178.802 176.600 0.014 0.000 1.051 115 K CA 0.375 56.664 56.287 0.003 0.000 0.949 115 K CB -0.667 31.834 32.500 0.002 0.000 0.726 115 K HN 0.110 nan 8.250 nan 0.000 0.443 116 M N 2.255 121.862 119.600 0.011 0.000 2.124 116 M HA -0.252 4.227 4.480 -0.000 0.000 0.253 116 M C 1.901 178.234 176.300 0.056 0.000 1.077 116 M CA 2.072 57.382 55.300 0.016 0.000 1.085 116 M CB -1.116 31.464 32.600 -0.033 0.000 1.320 116 M HN 0.329 nan 8.290 nan 0.000 0.404 117 N N -0.091 118.634 118.700 0.041 0.000 2.173 117 N HA -0.104 4.636 4.740 -0.000 0.000 0.184 117 N C 1.429 176.975 175.510 0.060 0.000 1.025 117 N CA 1.199 54.284 53.050 0.059 0.000 0.852 117 N CB 0.015 38.523 38.487 0.035 0.000 0.998 117 N HN 0.136 nan 8.380 nan 0.000 0.427 118 K N 0.412 120.832 120.400 0.033 0.000 2.113 118 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 118 K C 1.816 178.420 176.600 0.007 0.000 1.047 118 K CA 0.670 56.967 56.287 0.017 0.000 0.928 118 K CB -0.745 31.757 32.500 0.003 0.000 0.716 118 K HN 0.276 nan 8.250 nan 0.000 0.446 119 L N 1.881 123.117 121.223 0.023 0.000 2.005 119 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 119 L C 2.488 179.381 176.870 0.039 0.000 1.072 119 L CA 2.116 56.956 54.840 -0.000 0.000 0.744 119 L CB -0.878 41.222 42.059 0.068 0.000 0.895 119 L HN 0.267 nan 8.230 nan 0.000 0.433 120 E N -0.185 120.143 120.200 0.214 0.000 2.086 120 E HA -0.337 4.012 4.350 -0.000 0.000 0.200 120 E C 2.026 178.774 176.600 0.246 0.000 1.012 120 E CA 2.252 58.866 56.400 0.357 0.000 0.812 120 E CB -0.668 29.186 29.700 0.256 0.000 0.743 120 E HN 0.628 nan 8.360 nan 0.000 0.453 121 N N -0.428 118.346 118.700 0.123 0.000 2.192 121 N HA -0.174 4.566 4.740 -0.000 0.000 0.188 121 N C 1.465 177.002 175.510 0.045 0.000 1.013 121 N CA 1.502 54.605 53.050 0.089 0.000 0.863 121 N CB 0.025 38.542 38.487 0.051 0.000 0.990 121 N HN 0.172 nan 8.380 nan 0.000 0.430 122 K N -0.647 119.708 120.400 -0.075 0.000 2.097 122 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 122 K C 1.328 177.835 176.600 -0.155 0.000 1.049 122 K CA 1.134 57.309 56.287 -0.186 0.000 0.933 122 K CB -0.141 32.141 32.500 -0.363 0.000 0.717 122 K HN 0.369 nan 8.250 nan 0.000 0.442 123 Y N 0.930 121.329 120.300 0.165 0.000 2.263 123 Y HA -0.065 4.484 4.550 -0.000 0.000 0.292 123 Y C 2.036 178.113 175.900 0.295 0.000 1.130 123 Y CA 0.639 58.880 58.100 0.235 0.000 1.179 123 Y CB -0.358 38.213 38.460 0.186 0.000 0.998 123 Y HN -0.023 nan 8.280 nan 0.000 0.532 124 I N -0.063 120.736 120.570 0.381 0.000 2.493 124 I HA -0.251 3.919 4.170 -0.000 0.000 0.254 124 I C 1.439 177.771 176.117 0.358 0.000 1.160 124 I CA 1.129 62.668 61.300 0.398 0.000 1.445 124 I CB -0.389 37.781 38.000 0.282 0.000 1.086 124 I HN 0.192 nan 8.210 nan 0.000 0.433 125 D N 1.682 122.209 120.400 0.211 0.000 2.104 125 D HA -0.180 4.460 4.640 -0.000 0.000 0.194 125 D C 2.331 178.713 176.300 0.136 0.000 0.994 125 D CA 1.614 55.694 54.000 0.134 0.000 0.830 125 D CB -0.304 40.509 40.800 0.022 0.000 0.959 125 D HN 0.322 nan 8.370 nan 0.000 0.452 126 A N 0.306 123.146 122.820 0.033 0.000 1.903 126 A HA -0.281 4.038 4.320 -0.000 0.000 0.219 126 A C 2.155 179.608 177.584 -0.218 0.000 1.191 126 A CA 1.651 53.563 52.037 -0.207 0.000 0.638 126 A CB -1.269 17.308 19.000 -0.704 0.000 0.823 126 A HN 0.276 nan 8.150 nan 0.000 0.451 127 Y N -1.211 119.073 120.300 -0.026 0.000 2.145 127 Y HA -0.224 4.325 4.550 -0.000 0.000 0.286 127 Y C 2.611 178.565 175.900 0.091 0.000 1.145 127 Y CA 1.676 59.761 58.100 -0.025 0.000 1.148 127 Y CB -0.760 37.821 38.460 0.201 0.000 0.981 127 Y HN 0.561 nan 8.280 nan 0.000 0.507 128 H N 0.172 119.446 119.070 0.342 0.000 2.321 128 H HA -0.182 4.374 4.556 -0.000 0.000 0.295 128 H C 2.223 177.689 175.328 0.230 0.000 1.102 128 H CA 2.208 58.449 56.048 0.321 0.000 1.266 128 H CB -0.405 29.491 29.762 0.223 0.000 1.363 128 H HN 0.199 nan 8.280 nan 0.000 0.492 129 V N 1.360 121.494 119.914 0.366 0.000 2.287 129 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 129 V C 3.028 179.232 176.094 0.184 0.000 1.053 129 V CA 1.926 64.370 62.300 0.240 0.000 1.027 129 V CB -0.622 31.272 31.823 0.119 0.000 0.646 129 V HN 0.340 nan 8.190 nan 0.000 0.447 130 I N -0.937 119.694 120.570 0.101 0.000 2.163 130 I HA -0.260 3.909 4.170 -0.000 0.000 0.243 130 I C 2.361 178.635 176.117 0.262 0.000 1.085 130 I CA 1.850 63.199 61.300 0.081 0.000 1.347 130 I CB -0.457 37.489 38.000 -0.090 0.000 1.044 130 I HN 0.217 nan 8.210 nan 0.000 0.408 131 F N 1.024 121.196 119.950 0.369 0.000 2.186 131 F HA -0.176 4.351 4.527 -0.000 0.000 0.299 131 F C 2.541 178.605 175.800 0.441 0.000 1.090 131 F CA 1.345 59.594 58.000 0.415 0.000 1.307 131 F CB -0.771 38.264 39.000 0.058 0.000 1.019 131 F HN -0.027 nan 8.300 nan 0.000 0.489 132 K N 0.350 120.995 120.400 0.407 0.000 2.026 132 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 132 K C 1.993 178.717 176.600 0.206 0.000 1.048 132 K CA 1.518 57.964 56.287 0.265 0.000 0.929 132 K CB -0.039 32.592 32.500 0.219 0.000 0.713 132 K HN 0.008 nan 8.250 nan 0.000 0.439 133 E N -0.005 120.299 120.200 0.173 0.000 2.118 133 E HA -0.146 4.203 4.350 -0.000 0.000 0.195 133 E C 1.996 178.568 176.600 -0.047 0.000 0.992 133 E CA 1.346 57.783 56.400 0.060 0.000 0.804 133 E CB -0.552 29.175 29.700 0.046 0.000 0.741 133 E HN 0.577 nan 8.360 nan 0.000 0.458 134 G N 0.794 109.572 108.800 -0.037 0.000 2.422 134 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.218 134 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.218 134 G C 1.524 176.033 174.900 -0.650 0.000 1.140 134 G CA 0.722 45.382 45.100 -0.734 0.000 0.775 134 G HN 0.288 nan 8.290 nan 0.000 0.545 135 N N -0.333 118.322 118.700 -0.076 0.000 2.051 135 N HA -0.066 4.674 4.740 -0.000 0.000 0.192 135 N C 2.043 177.522 175.510 -0.052 0.000 1.049 135 N CA 0.720 53.780 53.050 0.016 0.000 0.845 135 N CB -0.137 38.446 38.487 0.161 0.000 1.031 135 N HN 0.091 nan 8.380 nan 0.000 0.425 136 L N 1.191 122.399 121.223 -0.023 0.000 2.129 136 L HA -0.173 4.166 4.340 -0.000 0.000 0.212 136 L C 1.598 178.426 176.870 -0.069 0.000 1.087 136 L CA 1.518 56.340 54.840 -0.030 0.000 0.757 136 L CB -0.628 41.424 42.059 -0.011 0.000 0.896 136 L HN 0.223 nan 8.230 nan 0.000 0.434 137 N N -0.887 117.738 118.700 -0.126 0.000 2.415 137 N HA 0.123 4.863 4.740 -0.000 0.000 0.176 137 N C 1.127 176.539 175.510 -0.164 0.000 1.042 137 N CA 0.939 53.901 53.050 -0.146 0.000 0.902 137 N CB 0.321 38.697 38.487 -0.186 0.000 0.986 137 N HN 0.304 nan 8.380 nan 0.000 0.447 138 G N 0.574 109.251 108.800 -0.206 0.000 2.171 138 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.238 138 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.238 138 G C 0.551 175.312 174.900 -0.232 0.000 1.039 138 G CA 0.218 45.217 45.100 -0.169 0.000 0.759 138 G HN 0.389 nan 8.290 nan 0.000 0.501 139 E N -1.797 118.114 120.200 -0.481 0.000 2.285 139 E HA 0.148 4.498 4.350 -0.000 0.000 0.194 139 E C 1.144 177.598 176.600 -0.243 0.000 0.997 139 E CA 1.364 57.462 56.400 -0.504 0.000 0.845 139 E CB 0.186 29.295 29.700 -0.986 0.000 0.782 139 E HN 0.900 nan 8.360 nan 0.000 0.491 140 W N -1.018 120.291 121.300 0.016 0.000 2.798 140 W HA 0.500 5.160 4.660 -0.000 0.000 0.434 140 W C -1.125 175.386 176.519 -0.015 0.000 1.055 140 W CA -1.081 56.259 57.345 -0.008 0.000 1.205 140 W CB 0.565 30.016 29.460 -0.015 0.000 1.460 140 W HN -0.318 nan 8.180 nan 0.000 0.609 141 S N 0.904 116.824 115.700 0.366 0.000 2.775 141 S HA 0.718 5.188 4.470 -0.000 0.000 0.277 141 S C -1.566 173.103 174.600 0.115 0.000 1.156 141 S CA -0.464 57.855 58.200 0.199 0.000 1.081 141 S CB -0.350 62.902 63.200 0.087 0.000 1.054 141 S HN 0.466 nan 8.310 nan 0.000 0.482 142 I N 5.500 126.140 120.570 0.116 0.000 2.534 142 I HA 0.393 4.562 4.170 -0.000 0.000 0.288 142 I C 0.748 176.856 176.117 -0.014 0.000 1.077 142 I CA -0.842 60.437 61.300 -0.035 0.000 1.051 142 I CB 2.193 40.086 38.000 -0.179 0.000 1.234 142 I HN 0.650 nan 8.210 nan 0.000 0.425 143 N N 3.977 122.653 118.700 -0.040 0.000 2.368 143 N HA -0.072 4.668 4.740 -0.000 0.000 0.178 143 N C 0.338 175.824 175.510 -0.040 0.000 1.021 143 N CA 0.427 53.463 53.050 -0.023 0.000 0.875 143 N CB 0.029 38.505 38.487 -0.018 0.000 1.020 143 N HN 0.650 nan 8.380 nan 0.000 0.433 144 D N 2.428 122.787 120.400 -0.068 0.000 3.032 144 D HA 0.092 4.732 4.640 -0.000 0.000 0.241 144 D C 1.336 177.570 176.300 -0.111 0.000 1.196 144 D CA -0.430 53.528 54.000 -0.069 0.000 0.927 144 D CB 0.178 40.938 40.800 -0.068 0.000 1.129 144 D HN -0.084 nan 8.370 nan 0.000 0.458 145 V N 1.354 121.194 119.914 -0.124 0.000 2.233 145 V HA -0.406 3.714 4.120 -0.000 0.000 0.252 145 V C 2.291 178.280 176.094 -0.174 0.000 1.063 145 V CA 2.040 64.224 62.300 -0.193 0.000 1.032 145 V CB -0.596 31.084 31.823 -0.237 0.000 0.645 145 V HN 0.436 nan 8.190 nan 0.000 0.446 146 N N -0.064 118.574 118.700 -0.103 0.000 2.184 146 N HA -0.203 4.537 4.740 -0.000 0.000 0.190 146 N C 1.743 177.275 175.510 0.038 0.000 1.011 146 N CA 1.805 54.882 53.050 0.045 0.000 0.867 146 N CB -0.329 38.227 38.487 0.116 0.000 0.993 146 N HN 0.599 nan 8.380 nan 0.000 0.433 147 A N 0.390 123.197 122.820 -0.021 0.000 1.874 147 A HA 0.011 4.330 4.320 -0.000 0.000 0.214 147 A C 2.553 180.110 177.584 -0.044 0.000 1.189 147 A CA 0.817 52.841 52.037 -0.022 0.000 0.615 147 A CB -0.643 18.331 19.000 -0.042 0.000 0.830 147 A HN 0.075 nan 8.150 nan 0.000 0.443 148 V N 0.164 119.993 119.914 -0.141 0.000 2.261 148 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 148 V C 2.807 178.847 176.094 -0.089 0.000 1.047 148 V CA 2.400 64.567 62.300 -0.223 0.000 1.015 148 V CB -0.894 30.563 31.823 -0.610 0.000 0.642 148 V HN 0.556 nan 8.190 nan 0.000 0.446 149 S N -0.826 114.881 115.700 0.011 0.000 2.380 149 S HA -0.305 4.164 4.470 -0.000 0.000 0.229 149 S C 2.027 176.729 174.600 0.169 0.000 1.043 149 S CA 1.903 60.292 58.200 0.315 0.000 1.038 149 S CB -0.328 63.096 63.200 0.375 0.000 0.872 149 S HN 0.535 nan 8.310 nan 0.000 0.456 150 K N 0.502 120.968 120.400 0.109 0.000 2.026 150 K HA -0.006 4.313 4.320 -0.000 0.000 0.208 150 K C 2.036 178.654 176.600 0.031 0.000 1.048 150 K CA 1.295 57.630 56.287 0.080 0.000 0.929 150 K CB -0.312 32.231 32.500 0.072 0.000 0.713 150 K HN 0.333 nan 8.250 nan 0.000 0.439 151 I N 0.737 121.330 120.570 0.038 0.000 2.226 151 I HA -0.278 3.891 4.170 -0.000 0.000 0.245 151 I C 2.429 178.540 176.117 -0.010 0.000 1.100 151 I CA 1.227 62.561 61.300 0.058 0.000 1.374 151 I CB -0.357 37.726 38.000 0.139 0.000 1.057 151 I HN 0.160 nan 8.210 nan 0.000 0.413 152 A N 0.718 123.482 122.820 -0.092 0.000 1.930 152 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 152 A C 2.542 179.770 177.584 -0.593 0.000 1.175 152 A CA 1.719 53.537 52.037 -0.365 0.000 0.627 152 A CB -0.746 18.134 19.000 -0.200 0.000 0.815 152 A HN 0.425 nan 8.150 nan 0.000 0.443 153 A N 0.622 123.125 122.820 -0.528 0.000 1.845 153 A HA -0.193 4.127 4.320 -0.000 0.000 0.215 153 A C 1.959 179.438 177.584 -0.175 0.000 1.195 153 A CA 1.645 53.473 52.037 -0.349 0.000 0.616 153 A CB -0.668 18.328 19.000 -0.007 0.000 0.832 153 A HN 0.575 nan 8.150 nan 0.000 0.443 154 N N 0.369 119.007 118.700 -0.104 0.000 2.188 154 N HA -0.093 4.647 4.740 -0.000 0.000 0.184 154 N C 1.941 177.389 175.510 -0.103 0.000 1.018 154 N CA 1.358 54.364 53.050 -0.072 0.000 0.858 154 N CB -0.461 38.018 38.487 -0.013 0.000 0.989 154 N HN 0.483 nan 8.380 nan 0.000 0.426 155 A N 1.237 123.981 122.820 -0.126 0.000 1.877 155 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 155 A C 2.588 179.941 177.584 -0.385 0.000 1.186 155 A CA 1.301 53.227 52.037 -0.185 0.000 0.620 155 A CB -0.847 18.106 19.000 -0.078 0.000 0.822 155 A HN 0.087 nan 8.150 nan 0.000 0.443 156 V N 0.957 120.636 119.914 -0.392 0.000 2.261 156 V HA -0.291 3.829 4.120 -0.000 0.000 0.246 156 V C 2.455 178.363 176.094 -0.310 0.000 1.047 156 V CA 2.149 64.204 62.300 -0.409 0.000 1.015 156 V CB -0.977 30.697 31.823 -0.248 0.000 0.642 156 V HN 0.638 nan 8.190 nan 0.000 0.446 157 N N 0.430 118.983 118.700 -0.245 0.000 2.091 157 N HA -0.194 4.545 4.740 -0.000 0.000 0.193 157 N C 1.864 177.220 175.510 -0.256 0.000 1.021 157 N CA 1.937 54.834 53.050 -0.255 0.000 0.862 157 N CB -0.320 38.035 38.487 -0.219 0.000 1.018 157 N HN 0.554 nan 8.380 nan 0.000 0.429 158 G N 1.346 110.071 108.800 -0.125 0.000 2.404 158 G HA2 -0.153 3.806 3.960 -0.000 0.000 0.215 158 G HA3 -0.153 3.806 3.960 -0.000 0.000 0.215 158 G C 1.758 176.690 174.900 0.053 0.000 1.174 158 G CA 0.325 45.503 45.100 0.132 0.000 0.780 158 G HN 0.269 nan 8.290 nan 0.000 0.537 159 I N 0.278 120.764 120.570 -0.140 0.000 2.194 159 I HA -0.201 3.969 4.170 -0.000 0.000 0.246 159 I C 2.775 178.794 176.117 -0.163 0.000 1.093 159 I CA 0.796 61.985 61.300 -0.184 0.000 1.355 159 I CB -0.161 37.614 38.000 -0.374 0.000 1.046 159 I HN 0.054 nan 8.210 nan 0.000 0.413 160 V N 0.136 119.912 119.914 -0.230 0.000 2.323 160 V HA -0.234 3.886 4.120 -0.000 0.000 0.244 160 V C 2.419 178.343 176.094 -0.284 0.000 1.041 160 V CA 2.346 64.495 62.300 -0.252 0.000 1.025 160 V CB -0.586 31.055 31.823 -0.302 0.000 0.656 160 V HN 0.452 nan 8.190 nan 0.000 0.451 161 T N -0.055 114.270 114.554 -0.382 0.000 2.770 161 T HA -0.068 4.282 4.350 -0.000 0.000 0.263 161 T C 1.571 176.011 174.700 -0.434 0.000 1.039 161 T CA 1.517 63.311 62.100 -0.511 0.000 1.142 161 T CB -0.335 68.049 68.868 -0.807 0.000 0.868 161 T HN 0.417 nan 8.240 nan 0.000 0.435 162 F N 1.333 121.232 119.950 -0.086 0.000 2.710 162 F HA 0.081 4.607 4.527 -0.000 0.000 0.298 162 F C 2.236 178.024 175.800 -0.020 0.000 1.137 162 F CA 0.317 58.289 58.000 -0.046 0.000 1.444 162 F CB -0.382 38.582 39.000 -0.059 0.000 1.111 162 F HN 0.020 nan 8.300 nan 0.000 0.580 163 T N -2.012 112.600 114.554 0.096 0.000 3.219 163 T HA -0.068 4.282 4.350 -0.000 0.000 0.249 163 T C 1.409 176.176 174.700 0.112 0.000 1.099 163 T CA 0.225 62.370 62.100 0.074 0.000 0.988 163 T CB -0.757 68.118 68.868 0.012 0.000 0.999 163 T HN 0.425 nan 8.240 nan 0.000 0.550 164 H N 1.656 120.733 119.070 0.013 0.000 2.518 164 H HA -0.108 4.447 4.556 -0.000 0.000 0.294 164 H C 2.252 177.608 175.328 0.046 0.000 1.083 164 H CA 0.906 56.972 56.048 0.030 0.000 1.264 164 H CB 0.420 30.188 29.762 0.010 0.000 1.370 164 H HN 0.330 nan 8.280 nan 0.000 0.560 165 E N 1.291 121.572 120.200 0.135 0.000 2.511 165 E HA -0.085 4.265 4.350 -0.000 0.000 0.196 165 E C -0.076 176.558 176.600 0.058 0.000 1.066 165 E CA 0.239 56.673 56.400 0.058 0.000 0.871 165 E CB -0.039 29.684 29.700 0.038 0.000 0.863 165 E HN 0.648 nan 8.360 nan 0.000 0.520 166 Q N 1.567 121.413 119.800 0.076 0.000 2.241 166 Q HA 0.290 4.630 4.340 -0.000 0.000 0.262 166 Q C 0.049 176.067 176.000 0.029 0.000 1.014 166 Q CA -1.014 54.814 55.803 0.043 0.000 0.885 166 Q CB 0.673 29.427 28.738 0.027 0.000 1.311 166 Q HN 0.123 nan 8.270 nan 0.000 0.461 167 N N 1.403 120.104 118.700 0.002 0.000 2.470 167 N HA -0.032 4.708 4.740 -0.000 0.000 0.268 167 N C 0.629 176.090 175.510 -0.082 0.000 1.136 167 N CA -0.092 52.941 53.050 -0.029 0.000 0.961 167 N CB 1.152 39.630 38.487 -0.015 0.000 1.067 167 N HN 0.826 nan 8.380 nan 0.000 0.468 168 I N 2.179 122.641 120.570 -0.180 0.000 2.442 168 I HA -0.387 3.783 4.170 -0.000 0.000 0.261 168 I C 1.256 177.297 176.117 -0.126 0.000 1.132 168 I CA 1.638 62.792 61.300 -0.243 0.000 1.412 168 I CB -0.276 37.487 38.000 -0.396 0.000 1.091 168 I HN 0.530 nan 8.210 nan 0.000 0.448 169 N N 0.333 118.987 118.700 -0.076 0.000 2.207 169 N HA -0.184 4.556 4.740 -0.000 0.000 0.182 169 N C 1.842 177.337 175.510 -0.025 0.000 1.020 169 N CA 1.473 54.499 53.050 -0.040 0.000 0.858 169 N CB -0.154 38.319 38.487 -0.022 0.000 0.991 169 N HN 0.536 nan 8.380 nan 0.000 0.427 170 E N 1.670 121.856 120.200 -0.023 0.000 2.107 170 E HA -0.035 4.315 4.350 -0.000 0.000 0.191 170 E C 1.921 178.516 176.600 -0.009 0.000 0.982 170 E CA 0.993 57.389 56.400 -0.007 0.000 0.809 170 E CB 0.094 29.793 29.700 -0.001 0.000 0.756 170 E HN 0.210 nan 8.360 nan 0.000 0.459 171 R N 0.229 120.710 120.500 -0.032 0.000 2.082 171 R HA -0.103 4.237 4.340 -0.000 0.000 0.234 171 R C 2.555 178.838 176.300 -0.030 0.000 1.136 171 R CA 1.771 57.847 56.100 -0.040 0.000 0.935 171 R CB -0.717 29.535 30.300 -0.079 0.000 0.842 171 R HN 0.285 nan 8.270 nan 0.000 0.430 172 I N 1.140 121.687 120.570 -0.038 0.000 2.399 172 I HA -0.303 3.867 4.170 -0.000 0.000 0.254 172 I C 2.233 178.365 176.117 0.026 0.000 1.146 172 I CA 1.226 62.519 61.300 -0.012 0.000 1.412 172 I CB -0.200 37.791 38.000 -0.014 0.000 1.076 172 I HN 0.142 nan 8.210 nan 0.000 0.432 173 K N 0.653 121.067 120.400 0.024 0.000 2.031 173 K HA -0.052 4.268 4.320 -0.000 0.000 0.205 173 K C 2.069 178.712 176.600 0.072 0.000 1.049 173 K CA 1.243 57.559 56.287 0.047 0.000 0.939 173 K CB -0.553 31.968 32.500 0.035 0.000 0.717 173 K HN 0.326 nan 8.250 nan 0.000 0.438 174 L N 0.308 121.566 121.223 0.058 0.000 2.017 174 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 174 L C 2.659 179.600 176.870 0.117 0.000 1.073 174 L CA 1.081 55.968 54.840 0.078 0.000 0.745 174 L CB -0.502 41.584 42.059 0.046 0.000 0.894 174 L HN 0.127 nan 8.230 nan 0.000 0.432 175 M N 0.366 120.012 119.600 0.077 0.000 2.149 175 M HA -0.210 4.270 4.480 -0.000 0.000 0.261 175 M C 1.882 178.289 176.300 0.178 0.000 1.064 175 M CA 1.796 57.151 55.300 0.091 0.000 1.102 175 M CB -0.421 32.183 32.600 0.008 0.000 1.369 175 M HN 0.141 nan 8.290 nan 0.000 0.408 176 N N -0.120 118.692 118.700 0.186 0.000 2.300 176 N HA -0.117 4.623 4.740 -0.000 0.000 0.179 176 N C 1.630 177.336 175.510 0.327 0.000 1.016 176 N CA 0.962 54.199 53.050 0.311 0.000 0.876 176 N CB -0.285 38.354 38.487 0.253 0.000 0.979 176 N HN 0.280 nan 8.380 nan 0.000 0.432 177 K N 1.013 121.552 120.400 0.230 0.000 2.026 177 K HA -0.074 4.245 4.320 -0.000 0.000 0.208 177 K C 1.872 178.596 176.600 0.206 0.000 1.048 177 K CA 0.876 57.283 56.287 0.202 0.000 0.929 177 K CB -0.858 31.737 32.500 0.158 0.000 0.713 177 K HN 0.071 nan 8.250 nan 0.000 0.439 178 F N 1.200 121.200 119.950 0.083 0.000 2.025 178 F HA -0.250 4.277 4.527 -0.001 0.000 0.297 178 F C 2.032 177.896 175.800 0.106 0.000 1.132 178 F CA 2.341 60.389 58.000 0.080 0.000 1.191 178 F CB -0.970 38.039 39.000 0.016 0.000 0.963 178 F HN 0.056 nan 8.300 nan 0.000 0.481 179 S N 0.014 115.676 115.700 -0.062 0.000 2.389 179 S HA -0.378 4.092 4.470 -0.000 0.000 0.231 179 S C 2.009 176.465 174.600 -0.241 0.000 1.052 179 S CA 1.787 59.811 58.200 -0.293 0.000 1.053 179 S CB -0.710 62.141 63.200 -0.582 0.000 0.886 179 S HN 0.660 nan 8.310 nan 0.000 0.456 180 Q N 0.440 120.174 119.800 -0.111 0.000 2.049 180 Q HA -0.053 4.287 4.340 -0.000 0.000 0.198 180 Q C 2.148 178.169 176.000 0.035 0.000 0.971 180 Q CA 1.122 56.968 55.803 0.072 0.000 0.833 180 Q CB -0.175 28.727 28.738 0.274 0.000 0.896 180 Q HN 0.547 nan 8.270 nan 0.000 0.434 181 I N 0.311 120.886 120.570 0.008 0.000 2.058 181 I HA -0.293 3.876 4.170 -0.000 0.000 0.235 181 I C 2.273 178.338 176.117 -0.087 0.000 1.053 181 I CA 1.441 62.731 61.300 -0.017 0.000 1.313 181 I CB -0.577 37.433 38.000 0.016 0.000 1.039 181 I HN 0.230 nan 8.210 nan 0.000 0.396 182 F N 1.320 121.042 119.950 -0.380 0.000 2.043 182 F HA -0.310 4.217 4.527 -0.001 0.000 0.297 182 F C 2.250 177.861 175.800 -0.315 0.000 1.118 182 F CA 1.779 59.525 58.000 -0.424 0.000 1.202 182 F CB -0.417 38.097 39.000 -0.809 0.000 0.965 182 F HN -0.068 nan 8.300 nan 0.000 0.482 183 L N 0.908 122.148 121.223 0.029 0.000 2.261 183 L HA -0.229 4.111 4.340 -0.000 0.000 0.216 183 L C 1.950 178.744 176.870 -0.126 0.000 1.114 183 L CA 1.518 56.284 54.840 -0.122 0.000 0.777 183 L CB -1.275 40.776 42.059 -0.012 0.000 0.910 183 L HN 0.261 nan 8.230 nan 0.000 0.440 184 N N -0.557 118.086 118.700 -0.094 0.000 2.521 184 N HA -0.008 4.732 4.740 -0.000 0.000 0.188 184 N C 0.991 176.423 175.510 -0.128 0.000 1.146 184 N CA 0.838 53.851 53.050 -0.061 0.000 0.893 184 N CB 0.184 38.660 38.487 -0.017 0.000 0.975 184 N HN 0.365 nan 8.380 nan 0.000 0.451 185 G N 0.137 108.781 108.800 -0.260 0.000 4.486 185 G HA2 0.413 4.373 3.960 -0.000 0.000 0.306 185 G HA3 0.413 4.373 3.960 -0.000 0.000 0.306 185 G C 0.806 175.499 174.900 -0.345 0.000 1.331 185 G CA -0.206 44.722 45.100 -0.288 0.000 1.113 185 G HN 0.155 nan 8.290 nan 0.000 0.594 186 L N -0.869 120.204 121.223 -0.249 0.000 2.860 186 L HA 0.173 4.513 4.340 -0.000 0.000 0.251 186 L C 1.414 178.250 176.870 -0.058 0.000 1.041 186 L CA -0.091 54.607 54.840 -0.238 0.000 0.985 186 L CB -0.354 41.474 42.059 -0.386 0.000 1.656 186 L HN 0.098 nan 8.230 nan 0.000 0.526 187 S N 0.000 115.712 115.700 0.019 0.000 2.498 187 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 187 S CA 0.000 58.244 58.200 0.073 0.000 1.107 187 S CB 0.000 63.237 63.200 0.062 0.000 0.593 187 S HN 0.000 nan 8.310 nan 0.000 0.517