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_B 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 0.000 175.532 175.510 0.036 0.000 1.280 2 N CA 0.000 53.070 53.050 0.033 0.000 0.885 2 N CB 0.000 38.514 38.487 0.045 0.000 1.341 3 L N 2.612 123.849 121.223 0.024 0.000 1.871 3 L HA -0.059 4.281 4.340 -0.000 0.000 0.229 3 L C 1.561 178.453 176.870 0.038 0.000 1.092 3 L CA 2.336 57.180 54.840 0.007 0.000 0.815 3 L CB -0.873 41.167 42.059 -0.032 0.000 0.891 3 L HN 0.797 nan 8.230 nan 0.000 0.428 4 K N -0.756 119.664 120.400 0.034 0.000 2.522 4 K HA 0.025 4.345 4.320 -0.000 0.000 0.194 4 K C 0.871 177.639 176.600 0.279 0.000 1.026 4 K CA 0.802 57.145 56.287 0.092 0.000 1.119 4 K CB -0.299 32.143 32.500 -0.096 0.000 0.856 4 K HN 0.353 nan 8.250 nan 0.000 0.513 5 D N 0.484 120.992 120.400 0.179 0.000 2.431 5 D HA 0.053 4.693 4.640 -0.000 0.000 0.235 5 D C 1.393 177.767 176.300 0.124 0.000 0.980 5 D CA 0.460 54.557 54.000 0.161 0.000 0.912 5 D CB 0.268 41.131 40.800 0.104 0.000 1.056 5 D HN 0.056 nan 8.370 nan 0.000 0.494 6 K N 0.105 120.562 120.400 0.096 0.000 2.288 6 K HA 0.149 4.469 4.320 -0.000 0.000 0.201 6 K C 1.764 178.408 176.600 0.073 0.000 1.048 6 K CA 0.425 56.753 56.287 0.069 0.000 0.956 6 K CB -0.053 32.477 32.500 0.050 0.000 0.746 6 K HN 0.213 nan 8.250 nan 0.000 0.461 7 I N -0.002 120.638 120.570 0.116 0.000 2.353 7 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 7 I C 1.627 177.790 176.117 0.077 0.000 1.119 7 I CA 0.814 62.188 61.300 0.124 0.000 1.417 7 I CB -0.031 38.113 38.000 0.241 0.000 1.078 7 I HN 0.142 nan 8.210 nan 0.000 0.421 8 L N 0.283 121.565 121.223 0.098 0.000 2.079 8 L HA -0.167 4.172 4.340 -0.000 0.000 0.210 8 L C 2.489 179.353 176.870 -0.009 0.000 1.081 8 L CA 1.633 56.472 54.840 -0.002 0.000 0.752 8 L CB -0.879 41.207 42.059 0.044 0.000 0.896 8 L HN 0.290 nan 8.230 nan 0.000 0.433 9 G N -1.194 107.619 108.800 0.021 0.000 2.598 9 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.215 9 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.215 9 G C 1.425 176.321 174.900 -0.006 0.000 1.131 9 G CA 0.564 45.676 45.100 0.020 0.000 0.785 9 G HN 0.186 nan 8.290 nan 0.000 0.539 10 V N 1.520 121.417 119.914 -0.028 0.000 2.251 10 V HA -0.026 4.094 4.120 -0.000 0.000 0.237 10 V C 3.241 179.251 176.094 -0.139 0.000 1.040 10 V CA 1.814 64.078 62.300 -0.061 0.000 1.005 10 V CB -1.183 30.609 31.823 -0.051 0.000 0.645 10 V HN 0.378 nan 8.190 nan 0.000 0.458 11 A N 0.377 123.064 122.820 -0.223 0.000 1.927 11 A HA -0.353 3.967 4.320 -0.000 0.000 0.220 11 A C 2.312 179.647 177.584 -0.415 0.000 1.185 11 A CA 2.627 54.364 52.037 -0.499 0.000 0.639 11 A CB -0.790 17.880 19.000 -0.551 0.000 0.820 11 A HN 0.520 nan 8.150 nan 0.000 0.451 12 K N 0.032 120.366 120.400 -0.109 0.000 2.077 12 K HA -0.283 4.037 4.320 -0.000 0.000 0.213 12 K C 1.979 178.614 176.600 0.058 0.000 1.051 12 K CA 2.269 58.597 56.287 0.067 0.000 0.929 12 K CB -0.281 32.256 32.500 0.061 0.000 0.715 12 K HN 0.668 nan 8.250 nan 0.000 0.451 13 E N 0.983 121.173 120.200 -0.016 0.000 2.112 13 E HA -0.145 4.205 4.350 -0.000 0.000 0.190 13 E C 2.229 178.812 176.600 -0.028 0.000 0.979 13 E CA 0.768 57.165 56.400 -0.005 0.000 0.814 13 E CB -0.333 29.359 29.700 -0.014 0.000 0.762 13 E HN 0.341 nan 8.360 nan 0.000 0.460 14 L N 0.055 121.196 121.223 -0.136 0.000 2.191 14 L HA -0.041 4.299 4.340 -0.000 0.000 0.212 14 L C 2.404 179.254 176.870 -0.032 0.000 1.103 14 L CA 1.303 56.048 54.840 -0.159 0.000 0.769 14 L CB -0.475 41.391 42.059 -0.322 0.000 0.908 14 L HN 0.110 nan 8.230 nan 0.000 0.438 15 F N -1.472 118.491 119.950 0.021 0.000 2.262 15 F HA -0.043 4.484 4.527 -0.000 0.000 0.292 15 F C 2.252 178.075 175.800 0.039 0.000 1.081 15 F CA 0.297 58.326 58.000 0.048 0.000 1.355 15 F CB -0.005 39.084 39.000 0.148 0.000 1.069 15 F HN -0.101 nan 8.300 nan 0.000 0.506 16 I N 0.004 120.708 120.570 0.223 0.000 2.546 16 I HA -0.210 3.960 4.170 -0.000 0.000 0.255 16 I C 2.344 178.498 176.117 0.061 0.000 1.163 16 I CA 1.032 62.399 61.300 0.111 0.000 1.457 16 I CB -0.241 37.805 38.000 0.077 0.000 1.092 16 I HN 0.037 nan 8.210 nan 0.000 0.434 17 K N 0.497 120.931 120.400 0.056 0.000 2.323 17 K HA 0.036 4.356 4.320 -0.000 0.000 0.197 17 K C 1.012 177.629 176.600 0.029 0.000 1.043 17 K CA 0.722 57.024 56.287 0.024 0.000 0.997 17 K CB 0.366 32.870 32.500 0.007 0.000 0.807 17 K HN 0.337 nan 8.250 nan 0.000 0.497 18 N N -0.877 117.858 118.700 0.059 0.000 2.272 18 N HA 0.088 4.828 4.740 -0.000 0.000 0.228 18 N C 0.549 176.112 175.510 0.088 0.000 1.206 18 N CA 0.827 53.911 53.050 0.056 0.000 0.855 18 N CB 1.749 40.257 38.487 0.036 0.000 1.248 18 N HN 0.205 nan 8.380 nan 0.000 0.476 19 G N 0.638 109.533 108.800 0.159 0.000 2.362 19 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.517 19 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.517 19 G C -0.329 174.708 174.900 0.227 0.000 1.256 19 G CA -0.137 45.053 45.100 0.150 0.000 1.027 19 G HN 0.067 nan 8.290 nan 0.000 0.491 20 Y N 1.951 122.202 120.300 -0.082 0.000 2.144 20 Y HA 0.030 4.580 4.550 -0.000 0.000 0.279 20 Y C 2.799 178.725 175.900 0.043 0.000 1.099 20 Y CA 2.847 60.818 58.100 -0.215 0.000 1.087 20 Y CB -0.309 37.898 38.460 -0.421 0.000 1.007 20 Y HN 0.641 nan 8.280 nan 0.000 0.482 21 N N 0.719 119.497 118.700 0.129 0.000 2.571 21 N HA 0.019 4.759 4.740 -0.000 0.000 0.189 21 N C 0.867 176.395 175.510 0.030 0.000 1.154 21 N CA 0.897 53.975 53.050 0.047 0.000 0.907 21 N CB -0.618 37.928 38.487 0.098 0.000 0.977 21 N HN 0.331 nan 8.380 nan 0.000 0.449 22 A N -0.520 122.332 122.820 0.053 0.000 2.251 22 A HA 0.225 4.545 4.320 -0.000 0.000 0.209 22 A C 0.358 177.958 177.584 0.026 0.000 1.187 22 A CA 0.424 52.486 52.037 0.041 0.000 0.823 22 A CB -0.431 18.602 19.000 0.054 0.000 0.846 22 A HN 0.413 nan 8.150 nan 0.000 0.486 23 T N -3.669 110.894 114.554 0.016 0.000 3.105 23 T HA 0.554 4.904 4.350 -0.000 0.000 0.321 23 T C -0.648 174.014 174.700 -0.064 0.000 1.135 23 T CA -0.204 61.874 62.100 -0.036 0.000 1.053 23 T CB 1.561 70.374 68.868 -0.091 0.000 1.133 23 T HN 0.056 nan 8.240 nan 0.000 0.463 24 T N 0.165 114.678 114.554 -0.068 0.000 2.888 24 T HA 0.601 4.951 4.350 -0.000 0.000 0.288 24 T C 1.799 176.470 174.700 -0.049 0.000 1.063 24 T CA 0.271 62.339 62.100 -0.052 0.000 1.010 24 T CB 1.475 70.330 68.868 -0.021 0.000 1.214 24 T HN 0.989 nan 8.240 nan 0.000 0.533 25 T N -0.203 114.343 114.554 -0.013 0.000 2.622 25 T HA -0.004 4.346 4.350 -0.000 0.000 0.266 25 T C 2.137 176.839 174.700 0.004 0.000 1.047 25 T CA 2.092 64.197 62.100 0.009 0.000 1.159 25 T CB -1.470 67.425 68.868 0.045 0.000 0.863 25 T HN 0.770 nan 8.240 nan 0.000 0.422 26 G N 1.399 110.202 108.800 0.006 0.000 2.529 26 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.219 26 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.219 26 G C 1.514 176.409 174.900 -0.009 0.000 1.177 26 G CA 1.140 46.242 45.100 0.003 0.000 0.773 26 G HN 0.661 nan 8.290 nan 0.000 0.573 27 E N 0.060 120.246 120.200 -0.023 0.000 2.026 27 E HA -0.199 4.150 4.350 -0.000 0.000 0.206 27 E C 2.593 179.167 176.600 -0.044 0.000 1.028 27 E CA 1.401 57.778 56.400 -0.038 0.000 0.845 27 E CB -0.318 29.347 29.700 -0.058 0.000 0.772 27 E HN 0.506 nan 8.360 nan 0.000 0.462 28 I N 0.838 121.371 120.570 -0.062 0.000 2.093 28 I HA -0.379 3.791 4.170 -0.000 0.000 0.239 28 I C 2.530 178.636 176.117 -0.019 0.000 1.026 28 I CA 1.458 62.723 61.300 -0.059 0.000 1.295 28 I CB -0.704 37.264 38.000 -0.054 0.000 1.007 28 I HN 0.043 nan 8.210 nan 0.000 0.401 29 V N 0.635 120.549 119.914 0.001 0.000 2.511 29 V HA -0.372 3.748 4.120 -0.000 0.000 0.257 29 V C 2.411 178.507 176.094 0.004 0.000 1.088 29 V CA 2.267 64.574 62.300 0.013 0.000 1.098 29 V CB -1.014 30.819 31.823 0.018 0.000 0.674 29 V HN 0.437 nan 8.190 nan 0.000 0.470 30 K N -0.018 120.378 120.400 -0.006 0.000 1.964 30 K HA -0.166 4.154 4.320 -0.000 0.000 0.218 30 K C 2.011 178.607 176.600 -0.007 0.000 1.043 30 K CA 1.784 58.066 56.287 -0.007 0.000 0.966 30 K CB -0.404 32.088 32.500 -0.013 0.000 0.739 30 K HN 0.305 nan 8.250 nan 0.000 0.443 31 L N 1.138 122.353 121.223 -0.013 0.000 2.456 31 L HA -0.047 4.293 4.340 -0.000 0.000 0.224 31 L C 2.046 178.914 176.870 -0.003 0.000 1.148 31 L CA 1.304 56.138 54.840 -0.010 0.000 0.825 31 L CB -0.538 41.511 42.059 -0.018 0.000 0.937 31 L HN 0.317 nan 8.230 nan 0.000 0.450 32 S N 0.294 115.994 115.700 0.000 0.000 2.329 32 S HA -0.124 4.346 4.470 -0.000 0.000 0.215 32 S C 0.658 175.268 174.600 0.016 0.000 1.031 32 S CA 1.052 59.261 58.200 0.015 0.000 0.985 32 S CB -0.117 63.098 63.200 0.026 0.000 0.917 32 S HN 0.618 nan 8.310 nan 0.000 0.441 33 E N 0.308 120.516 120.200 0.012 0.000 2.309 33 E HA -0.098 4.252 4.350 -0.000 0.000 0.250 33 E C -0.571 176.036 176.600 0.011 0.000 1.120 33 E CA 0.491 56.897 56.400 0.010 0.000 0.730 33 E CB -1.859 27.845 29.700 0.007 0.000 1.271 33 E HN 0.315 nan 8.360 nan 0.000 0.396 34 S N -0.392 115.317 115.700 0.016 0.000 2.720 34 S HA 0.726 5.196 4.470 -0.000 0.000 0.287 34 S C -0.662 173.950 174.600 0.019 0.000 1.168 34 S CA 0.001 58.210 58.200 0.015 0.000 0.832 34 S CB 1.880 65.094 63.200 0.022 0.000 1.166 34 S HN 0.422 nan 8.310 nan 0.000 0.493 35 S N 1.179 116.889 115.700 0.017 0.000 2.617 35 S HA 0.405 4.875 4.470 -0.000 0.000 0.283 35 S C 0.521 175.147 174.600 0.042 0.000 1.189 35 S CA -0.775 57.439 58.200 0.023 0.000 1.036 35 S CB 1.034 64.242 63.200 0.014 0.000 1.014 35 S HN 0.829 nan 8.310 nan 0.000 0.522 36 K N 0.524 120.952 120.400 0.047 0.000 2.795 36 K HA 0.059 4.379 4.320 -0.000 0.000 0.223 36 K C 0.822 177.478 176.600 0.093 0.000 0.965 36 K CA 0.719 57.047 56.287 0.069 0.000 1.092 36 K CB -0.930 31.604 32.500 0.056 0.000 0.900 36 K HN 0.782 nan 8.250 nan 0.000 0.483 37 G N 0.476 109.333 108.800 0.095 0.000 2.649 37 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.199 37 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.199 37 G C 1.079 176.094 174.900 0.192 0.000 1.085 37 G CA -0.299 44.896 45.100 0.159 0.000 0.804 37 G HN 0.381 nan 8.290 nan 0.000 0.671 38 N N 0.251 118.987 118.700 0.061 0.000 2.104 38 N HA -0.092 4.648 4.740 -0.000 0.000 0.190 38 N C 1.969 177.407 175.510 -0.119 0.000 1.024 38 N CA 0.700 53.721 53.050 -0.049 0.000 0.853 38 N CB 0.021 38.478 38.487 -0.049 0.000 1.008 38 N HN 0.064 nan 8.380 nan 0.000 0.424 39 L N 0.610 121.833 121.223 -0.000 0.000 2.141 39 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 39 L C 2.248 179.134 176.870 0.027 0.000 1.094 39 L CA 1.290 56.154 54.840 0.041 0.000 0.763 39 L CB -2.117 40.086 42.059 0.239 0.000 0.908 39 L HN 0.349 nan 8.230 nan 0.000 0.437 40 Y N 0.501 120.818 120.300 0.029 0.000 2.062 40 Y HA -0.375 4.175 4.550 -0.000 0.000 0.276 40 Y C 2.668 178.597 175.900 0.050 0.000 1.189 40 Y CA 1.394 59.525 58.100 0.052 0.000 1.130 40 Y CB -1.258 37.230 38.460 0.048 0.000 0.959 40 Y HN 0.097 nan 8.280 nan 0.000 0.499 41 Y N 0.901 120.481 120.300 -1.200 0.000 2.043 41 Y HA -0.336 4.214 4.550 -0.000 0.000 0.208 41 Y C 2.938 178.490 175.900 -0.581 0.000 0.977 41 Y CA 2.454 59.834 58.100 -1.200 0.000 0.958 41 Y CB -1.334 36.558 38.460 -0.947 0.000 0.921 41 Y HN 0.392 nan 8.280 nan 0.000 0.542 42 H N -1.693 117.158 119.070 -0.366 0.000 2.423 42 H HA -0.021 4.535 4.556 -0.000 0.000 0.297 42 H C 0.052 175.398 175.328 0.030 0.000 1.075 42 H CA 0.610 56.493 56.048 -0.276 0.000 1.342 42 H CB -0.312 29.274 29.762 -0.293 0.000 1.395 42 H HN 0.147 nan 8.280 nan 0.000 0.530 43 F N 0.862 120.861 119.950 0.082 0.000 2.318 43 F HA 0.220 4.747 4.527 -0.000 0.000 0.356 43 F C 0.831 176.666 175.800 0.057 0.000 1.109 43 F CA -1.025 57.018 58.000 0.072 0.000 1.234 43 F CB 1.037 40.091 39.000 0.091 0.000 1.545 43 F HN -0.172 nan 8.300 nan 0.000 0.534 44 K N 0.375 120.893 120.400 0.196 0.000 2.063 44 K HA -0.084 4.236 4.320 -0.000 0.000 0.208 44 K C 0.962 177.658 176.600 0.160 0.000 1.048 44 K CA 1.103 57.477 56.287 0.146 0.000 0.928 44 K CB -0.000 32.559 32.500 0.098 0.000 0.713 44 K HN 0.521 nan 8.250 nan 0.000 0.442 45 T N -2.469 112.177 114.554 0.153 0.000 2.792 45 T HA 0.199 4.548 4.350 -0.000 0.000 0.303 45 T C 0.307 175.086 174.700 0.130 0.000 1.310 45 T CA -0.855 61.321 62.100 0.126 0.000 1.007 45 T CB 1.246 70.155 68.868 0.069 0.000 1.335 45 T HN 0.008 nan 8.240 nan 0.000 0.504 46 K N 0.676 121.147 120.400 0.119 0.000 2.034 46 K HA -0.190 4.129 4.320 -0.000 0.000 0.214 46 K C 1.723 178.462 176.600 0.232 0.000 1.051 46 K CA 2.417 58.796 56.287 0.152 0.000 0.931 46 K CB -0.160 32.428 32.500 0.148 0.000 0.715 46 K HN 0.665 nan 8.250 nan 0.000 0.446 47 E N 0.182 120.445 120.200 0.105 0.000 2.065 47 E HA -0.249 4.101 4.350 -0.000 0.000 0.201 47 E C 1.967 178.693 176.600 0.211 0.000 1.016 47 E CA 1.927 58.456 56.400 0.216 0.000 0.818 47 E CB -0.251 29.405 29.700 -0.074 0.000 0.749 47 E HN 0.375 nan 8.360 nan 0.000 0.453 48 N N 0.687 119.458 118.700 0.118 0.000 2.018 48 N HA -0.201 4.539 4.740 -0.000 0.000 0.196 48 N C 1.798 177.340 175.510 0.053 0.000 1.043 48 N CA 1.043 54.145 53.050 0.087 0.000 0.856 48 N CB -0.425 38.133 38.487 0.118 0.000 1.042 48 N HN 0.053 nan 8.380 nan 0.000 0.423 49 L N -0.035 121.218 121.223 0.049 0.000 1.997 49 L HA -0.187 4.152 4.340 -0.000 0.000 0.216 49 L C 1.903 178.788 176.870 0.024 0.000 1.074 49 L CA 1.671 56.419 54.840 -0.153 0.000 0.763 49 L CB -0.856 41.121 42.059 -0.137 0.000 0.890 49 L HN 0.266 nan 8.230 nan 0.000 0.434 50 F N -1.047 118.936 119.950 0.054 0.000 2.014 50 F HA -0.250 4.277 4.527 -0.000 0.000 0.295 50 F C 2.291 177.985 175.800 -0.177 0.000 1.145 50 F CA 1.549 59.555 58.000 0.011 0.000 1.178 50 F CB -0.320 38.698 39.000 0.030 0.000 0.972 50 F HN 0.054 nan 8.300 nan 0.000 0.476 51 L N 0.899 121.903 121.223 -0.365 0.000 2.197 51 L HA -0.256 4.084 4.340 -0.000 0.000 0.215 51 L C 2.112 178.782 176.870 -0.333 0.000 1.095 51 L CA 2.011 56.553 54.840 -0.496 0.000 0.764 51 L CB -1.337 40.569 42.059 -0.256 0.000 0.897 51 L HN 0.394 nan 8.230 nan 0.000 0.436 52 E N 0.141 120.214 120.200 -0.211 0.000 2.021 52 E HA -0.135 4.215 4.350 -0.000 0.000 0.189 52 E C 2.177 178.682 176.600 -0.158 0.000 0.980 52 E CA 1.297 57.611 56.400 -0.144 0.000 0.803 52 E CB -0.313 29.329 29.700 -0.097 0.000 0.766 52 E HN 0.499 nan 8.360 nan 0.000 0.449 53 I N 0.969 121.441 120.570 -0.163 0.000 2.248 53 I HA -0.313 3.856 4.170 -0.000 0.000 0.248 53 I C 2.336 178.364 176.117 -0.149 0.000 1.107 53 I CA 0.826 62.062 61.300 -0.107 0.000 1.373 53 I CB -0.509 37.487 38.000 -0.005 0.000 1.055 53 I HN 0.149 nan 8.210 nan 0.000 0.418 54 L N 0.639 121.660 121.223 -0.336 0.000 1.924 54 L HA -0.314 4.025 4.340 -0.000 0.000 0.222 54 L C 2.446 179.278 176.870 -0.064 0.000 1.081 54 L CA 2.371 57.015 54.840 -0.326 0.000 0.780 54 L CB -1.020 40.696 42.059 -0.573 0.000 0.891 54 L HN 0.325 nan 8.230 nan 0.000 0.434 55 N N 0.168 118.810 118.700 -0.098 0.000 2.069 55 N HA -0.261 4.479 4.740 -0.000 0.000 0.196 55 N C 1.749 177.250 175.510 -0.014 0.000 1.024 55 N CA 1.821 54.846 53.050 -0.042 0.000 0.869 55 N CB -0.224 38.221 38.487 -0.069 0.000 1.035 55 N HN 0.248 nan 8.380 nan 0.000 0.434 56 I N 0.640 121.192 120.570 -0.029 0.000 2.068 56 I HA -0.336 3.834 4.170 -0.000 0.000 0.238 56 I C 2.321 178.443 176.117 0.008 0.000 1.046 56 I CA 1.521 62.812 61.300 -0.016 0.000 1.306 56 I CB -0.483 37.507 38.000 -0.017 0.000 1.023 56 I HN 0.328 nan 8.210 nan 0.000 0.399 57 E N 0.356 120.588 120.200 0.054 0.000 2.085 57 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 57 E C 2.034 178.751 176.600 0.195 0.000 0.994 57 E CA 1.033 57.511 56.400 0.130 0.000 0.801 57 E CB -0.437 29.379 29.700 0.194 0.000 0.743 57 E HN 0.441 nan 8.360 nan 0.000 0.453 58 E N 0.764 121.083 120.200 0.198 0.000 2.209 58 E HA -0.114 4.236 4.350 -0.000 0.000 0.196 58 E C 1.924 178.585 176.600 0.102 0.000 0.993 58 E CA 0.674 57.100 56.400 0.043 0.000 0.819 58 E CB 0.127 29.702 29.700 -0.207 0.000 0.745 58 E HN 0.071 nan 8.360 nan 0.000 0.477 59 S N 0.575 116.298 115.700 0.038 0.000 2.395 59 S HA -0.036 4.434 4.470 -0.000 0.000 0.225 59 S C 1.736 176.308 174.600 -0.046 0.000 1.027 59 S CA 0.620 58.815 58.200 -0.009 0.000 0.965 59 S CB 0.028 63.209 63.200 -0.032 0.000 0.812 59 S HN 0.260 nan 8.310 nan 0.000 0.482 60 K N 0.896 121.227 120.400 -0.116 0.000 2.209 60 K HA -0.118 4.201 4.320 -0.000 0.000 0.204 60 K C 1.872 178.353 176.600 -0.198 0.000 1.048 60 K CA 0.857 56.935 56.287 -0.348 0.000 0.940 60 K CB -0.240 31.760 32.500 -0.834 0.000 0.729 60 K HN 0.638 nan 8.250 nan 0.000 0.451 61 W N 2.439 123.682 121.300 -0.094 0.000 2.413 61 W HA -0.221 4.439 4.660 -0.000 0.000 0.315 61 W C 1.896 178.527 176.519 0.187 0.000 1.186 61 W CA 1.001 58.451 57.345 0.175 0.000 1.326 61 W CB -0.145 29.439 29.460 0.208 0.000 1.153 61 W HN 0.079 nan 8.180 nan 0.000 0.489 62 Q N 1.148 120.791 119.800 -0.262 0.000 2.197 62 Q HA -0.300 4.040 4.340 -0.000 0.000 0.207 62 Q C 2.123 178.006 176.000 -0.196 0.000 0.984 62 Q CA 2.606 58.201 55.803 -0.347 0.000 0.869 62 Q CB -0.482 28.183 28.738 -0.122 0.000 0.906 62 Q HN 0.574 nan 8.270 nan 0.000 0.426 63 E N -0.641 119.481 120.200 -0.129 0.000 2.046 63 E HA -0.246 4.104 4.350 -0.000 0.000 0.190 63 E C 1.978 178.522 176.600 -0.094 0.000 0.982 63 E CA 1.143 57.479 56.400 -0.106 0.000 0.800 63 E CB -0.170 29.477 29.700 -0.089 0.000 0.756 63 E HN 0.538 nan 8.360 nan 0.000 0.449 64 Q N 0.461 120.247 119.800 -0.023 0.000 2.084 64 Q HA -0.222 4.118 4.340 -0.000 0.000 0.202 64 Q C 2.098 178.087 176.000 -0.018 0.000 0.978 64 Q CA 1.766 57.608 55.803 0.065 0.000 0.844 64 Q CB -0.641 28.282 28.738 0.308 0.000 0.898 64 Q HN 0.644 nan 8.270 nan 0.000 0.426 65 W N 1.356 122.401 121.300 -0.424 0.000 2.321 65 W HA -0.294 4.366 4.660 -0.000 0.000 0.306 65 W C 1.292 177.669 176.519 -0.237 0.000 1.217 65 W CA 1.600 58.653 57.345 -0.488 0.000 1.257 65 W CB -0.010 28.944 29.460 -0.843 0.000 1.145 65 W HN 0.144 nan 8.180 nan 0.000 0.509 66 K N 0.859 120.936 120.400 -0.538 0.000 1.985 66 K HA -0.138 4.182 4.320 -0.000 0.000 0.210 66 K C 1.752 178.097 176.600 -0.425 0.000 1.047 66 K CA 1.773 57.703 56.287 -0.594 0.000 0.932 66 K CB -0.879 31.422 32.500 -0.332 0.000 0.716 66 K HN -0.006 nan 8.250 nan 0.000 0.439 67 K N 1.149 121.404 120.400 -0.242 0.000 2.720 67 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 67 K C 0.452 176.969 176.600 -0.138 0.000 1.000 67 K CA 0.664 56.859 56.287 -0.154 0.000 1.067 67 K CB -0.032 32.422 32.500 -0.076 0.000 0.861 67 K HN 0.302 nan 8.250 nan 0.000 0.492 68 E N -0.731 119.332 120.200 -0.228 0.000 2.661 68 E HA -0.104 4.246 4.350 -0.000 0.000 0.202 68 E C 1.463 177.931 176.600 -0.219 0.000 0.911 68 E CA 0.019 56.338 56.400 -0.135 0.000 1.581 68 E CB 0.164 29.878 29.700 0.023 0.000 1.667 68 E HN 0.336 nan 8.360 nan 0.000 0.911 69 Q N 1.372 120.816 119.800 -0.594 0.000 2.308 69 Q HA -0.179 4.161 4.340 -0.000 0.000 0.209 69 Q C 1.818 177.660 176.000 -0.263 0.000 0.985 69 Q CA 1.247 56.665 55.803 -0.641 0.000 0.881 69 Q CB -0.538 27.422 28.738 -1.297 0.000 0.917 69 Q HN 0.114 nan 8.270 nan 0.000 0.443 70 I N 1.952 122.383 120.570 -0.233 0.000 2.290 70 I HA -0.273 3.896 4.170 -0.000 0.000 0.253 70 I C 1.440 177.518 176.117 -0.065 0.000 1.112 70 I CA 1.642 62.863 61.300 -0.132 0.000 1.377 70 I CB -0.262 37.669 38.000 -0.114 0.000 1.060 70 I HN 0.186 nan 8.210 nan 0.000 0.428 71 K N 0.553 120.929 120.400 -0.040 0.000 2.665 71 K HA 0.399 4.718 4.320 -0.000 0.000 0.214 71 K C 0.078 176.695 176.600 0.028 0.000 1.032 71 K CA 0.048 56.335 56.287 -0.001 0.000 1.198 71 K CB -0.040 32.468 32.500 0.013 0.000 0.941 71 K HN 0.237 nan 8.250 nan 0.000 0.491 72 A N 0.839 123.676 122.820 0.028 0.000 2.375 72 A HA 0.391 4.711 4.320 -0.000 0.000 0.295 72 A C -0.214 177.402 177.584 0.053 0.000 1.066 72 A CA -0.824 51.254 52.037 0.069 0.000 0.722 72 A CB 1.180 20.262 19.000 0.138 0.000 1.206 72 A HN -0.026 nan 8.150 nan 0.000 0.435 73 K N 0.605 121.038 120.400 0.054 0.000 2.049 73 K HA 0.154 4.474 4.320 -0.000 0.000 0.214 73 K C 1.047 177.687 176.600 0.066 0.000 1.026 73 K CA 1.553 57.866 56.287 0.044 0.000 0.954 73 K CB -0.879 31.641 32.500 0.033 0.000 0.838 73 K HN 0.821 nan 8.250 nan 0.000 0.450 74 T N 0.411 115.015 114.554 0.083 0.000 2.937 74 T HA 0.000 4.350 4.350 -0.000 0.000 0.316 74 T C 0.764 175.566 174.700 0.171 0.000 1.079 74 T CA -0.035 62.133 62.100 0.112 0.000 1.131 74 T CB 0.355 69.300 68.868 0.128 0.000 1.000 74 T HN 0.112 nan 8.240 nan 0.000 0.549 75 N N 1.020 119.835 118.700 0.192 0.000 2.149 75 N HA -0.134 4.606 4.740 -0.000 0.000 0.188 75 N C 1.958 177.692 175.510 0.373 0.000 1.019 75 N CA 1.305 54.518 53.050 0.271 0.000 0.857 75 N CB -0.345 38.313 38.487 0.285 0.000 0.997 75 N HN 0.748 nan 8.380 nan 0.000 0.426 76 R N 1.269 122.022 120.500 0.421 0.000 2.170 76 R HA -0.147 4.192 4.340 -0.000 0.000 0.242 76 R C 1.357 177.932 176.300 0.459 0.000 1.145 76 R CA 1.448 57.790 56.100 0.403 0.000 0.984 76 R CB -0.033 30.486 30.300 0.364 0.000 0.869 76 R HN 0.411 nan 8.270 nan 0.000 0.455 77 E N -0.312 120.085 120.200 0.329 0.000 2.158 77 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 77 E C 1.716 178.517 176.600 0.334 0.000 0.982 77 E CA 0.564 57.131 56.400 0.279 0.000 0.823 77 E CB 0.205 29.998 29.700 0.156 0.000 0.766 77 E HN 0.219 nan 8.360 nan 0.000 0.468 78 K N 0.577 121.182 120.400 0.343 0.000 2.057 78 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 78 K C 1.921 178.734 176.600 0.355 0.000 1.049 78 K CA 0.822 57.362 56.287 0.421 0.000 0.931 78 K CB -0.523 32.212 32.500 0.391 0.000 0.714 78 K HN 0.101 nan 8.250 nan 0.000 0.440 79 F N 1.168 121.208 119.950 0.150 0.000 2.010 79 F HA -0.271 4.256 4.527 -0.000 0.000 0.296 79 F C 2.246 178.118 175.800 0.121 0.000 1.146 79 F CA 1.461 59.482 58.000 0.034 0.000 1.181 79 F CB -0.921 38.043 39.000 -0.059 0.000 0.965 79 F HN -0.038 nan 8.300 nan 0.000 0.480 80 Y N -0.212 120.181 120.300 0.154 0.000 2.096 80 Y HA -0.328 4.222 4.550 -0.000 0.000 0.278 80 Y C 2.365 178.258 175.900 -0.011 0.000 1.192 80 Y CA 1.851 59.982 58.100 0.052 0.000 1.143 80 Y CB -0.957 37.580 38.460 0.128 0.000 0.963 80 Y HN 0.221 nan 8.280 nan 0.000 0.505 81 L N -0.926 120.445 121.223 0.245 0.000 1.976 81 L HA -0.253 4.087 4.340 -0.000 0.000 0.209 81 L C 2.253 179.165 176.870 0.069 0.000 1.071 81 L CA 1.851 56.809 54.840 0.198 0.000 0.746 81 L CB -1.316 40.938 42.059 0.324 0.000 0.890 81 L HN 0.334 nan 8.230 nan 0.000 0.432 82 Y N 0.720 120.883 120.300 -0.228 0.000 2.139 82 Y HA -0.353 4.197 4.550 -0.000 0.000 0.282 82 Y C 2.310 177.998 175.900 -0.354 0.000 1.179 82 Y CA 2.459 60.175 58.100 -0.640 0.000 1.161 82 Y CB -0.623 37.141 38.460 -1.160 0.000 0.970 82 Y HN 0.464 nan 8.280 nan 0.000 0.511 83 N N -0.362 118.121 118.700 -0.362 0.000 2.106 83 N HA -0.179 4.561 4.740 -0.000 0.000 0.188 83 N C 1.736 177.058 175.510 -0.313 0.000 1.029 83 N CA 1.208 54.037 53.050 -0.368 0.000 0.848 83 N CB -0.233 38.064 38.487 -0.317 0.000 1.007 83 N HN 0.488 nan 8.380 nan 0.000 0.423 84 E N 0.776 120.875 120.200 -0.170 0.000 2.049 84 E HA -0.182 4.168 4.350 -0.000 0.000 0.198 84 E C 1.908 178.416 176.600 -0.154 0.000 1.007 84 E CA 0.861 57.195 56.400 -0.110 0.000 0.809 84 E CB -0.003 29.697 29.700 0.001 0.000 0.749 84 E HN 0.195 nan 8.360 nan 0.000 0.450 85 L N 0.926 122.090 121.223 -0.098 0.000 2.042 85 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 85 L C 2.363 179.064 176.870 -0.281 0.000 1.076 85 L CA 1.498 56.319 54.840 -0.031 0.000 0.749 85 L CB -1.284 40.923 42.059 0.245 0.000 0.893 85 L HN 0.078 nan 8.230 nan 0.000 0.432 86 S N -0.219 115.147 115.700 -0.557 0.000 2.428 86 S HA -0.212 4.258 4.470 -0.000 0.000 0.240 86 S C 2.015 176.003 174.600 -1.021 0.000 1.036 86 S CA 1.119 58.648 58.200 -1.119 0.000 1.009 86 S CB -0.195 62.382 63.200 -1.039 0.000 0.803 86 S HN 0.358 nan 8.310 nan 0.000 0.486 87 L N 0.582 121.450 121.223 -0.591 0.000 2.127 87 L HA -0.050 4.290 4.340 -0.000 0.000 0.203 87 L C 2.781 179.433 176.870 -0.363 0.000 1.080 87 L CA 1.525 56.089 54.840 -0.459 0.000 0.768 87 L CB -0.595 41.275 42.059 -0.315 0.000 0.924 87 L HN 0.443 nan 8.230 nan 0.000 0.444 88 T N -4.337 110.055 114.554 -0.270 0.000 3.067 88 T HA 0.017 4.367 4.350 -0.000 0.000 0.257 88 T C 0.955 175.560 174.700 -0.157 0.000 1.105 88 T CA 0.204 62.197 62.100 -0.177 0.000 1.104 88 T CB -0.750 68.060 68.868 -0.098 0.000 0.925 88 T HN 0.240 nan 8.240 nan 0.000 0.498 89 T N 2.894 117.334 114.554 -0.191 0.000 2.856 89 T HA 0.081 4.431 4.350 -0.000 0.000 0.329 89 T C 0.851 175.437 174.700 -0.190 0.000 1.094 89 T CA -0.145 61.874 62.100 -0.134 0.000 1.112 89 T CB 0.597 69.411 68.868 -0.090 0.000 1.009 89 T HN 0.564 nan 8.240 nan 0.000 0.550 90 E N -0.031 119.954 120.200 -0.359 0.000 2.499 90 E HA 0.057 4.407 4.350 -0.000 0.000 0.199 90 E C -0.946 175.426 176.600 -0.379 0.000 1.016 90 E CA -0.403 55.773 56.400 -0.372 0.000 0.933 90 E CB 0.042 29.476 29.700 -0.445 0.000 1.050 90 E HN 0.830 nan 8.360 nan 0.000 0.462 91 Y N -0.035 120.351 120.300 0.144 0.000 2.364 91 Y HA 0.246 4.796 4.550 -0.000 0.000 0.340 91 Y C 0.444 176.476 175.900 0.219 0.000 0.975 91 Y CA -1.151 57.070 58.100 0.202 0.000 1.089 91 Y CB 1.068 39.720 38.460 0.319 0.000 1.192 91 Y HN 0.043 nan 8.280 nan 0.000 0.454 92 Y N 1.163 121.565 120.300 0.170 0.000 2.720 92 Y HA -0.602 3.948 4.550 -0.000 0.000 0.481 92 Y C 1.384 177.213 175.900 -0.117 0.000 1.080 92 Y CA 2.105 60.176 58.100 -0.047 0.000 2.975 92 Y CB -1.571 36.782 38.460 -0.178 0.000 1.020 92 Y HN 0.676 nan 8.280 nan 0.000 0.585 93 Y N 0.461 120.778 120.300 0.028 0.000 2.228 93 Y HA -0.186 4.364 4.550 -0.000 0.000 0.285 93 Y C -0.807 175.011 175.900 -0.136 0.000 1.178 93 Y CA 1.696 59.725 58.100 -0.118 0.000 1.202 93 Y CB -1.803 36.559 38.460 -0.163 0.000 0.974 93 Y HN 0.259 nan 8.280 nan 0.000 0.527 94 P HA -0.041 nan 4.420 nan 0.000 0.279 94 P C -0.799 176.494 177.300 -0.012 0.000 1.451 94 P CA 0.987 64.106 63.100 0.032 0.000 0.783 94 P CB -0.480 31.242 31.700 0.037 0.000 1.490 95 L N -5.632 115.544 121.223 -0.077 0.000 2.859 95 L HA 0.357 4.697 4.340 -0.000 0.000 0.334 95 L C 0.698 177.463 176.870 -0.175 0.000 1.283 95 L CA 0.049 54.845 54.840 -0.074 0.000 0.728 95 L CB -0.948 41.103 42.059 -0.013 0.000 1.110 95 L HN -0.364 nan 8.230 nan 0.000 0.550 96 Q N 0.582 120.270 119.800 -0.187 0.000 2.398 96 Q HA 0.232 4.572 4.340 -0.000 0.000 0.204 96 Q C 1.440 177.373 176.000 -0.112 0.000 0.932 96 Q CA 1.546 57.212 55.803 -0.228 0.000 0.916 96 Q CB 0.097 28.722 28.738 -0.188 0.000 1.024 96 Q HN 0.727 nan 8.270 nan 0.000 0.504 97 N N -0.686 117.978 118.700 -0.060 0.000 2.290 97 N HA -0.050 4.690 4.740 -0.000 0.000 0.179 97 N C 1.495 177.012 175.510 0.012 0.000 1.016 97 N CA 0.826 53.873 53.050 -0.004 0.000 0.871 97 N CB -0.010 38.480 38.487 0.003 0.000 0.987 97 N HN 0.228 nan 8.380 nan 0.000 0.431 98 A N 1.866 124.690 122.820 0.006 0.000 1.978 98 A HA -0.082 4.238 4.320 -0.000 0.000 0.220 98 A C 2.147 179.735 177.584 0.006 0.000 1.170 98 A CA 0.947 52.985 52.037 0.001 0.000 0.636 98 A CB -0.563 18.457 19.000 0.033 0.000 0.810 98 A HN 0.175 nan 8.150 nan 0.000 0.448 99 I N -0.549 120.050 120.570 0.047 0.000 2.353 99 I HA -0.182 3.987 4.170 -0.000 0.000 0.248 99 I C 2.184 178.339 176.117 0.063 0.000 1.119 99 I CA 0.838 62.160 61.300 0.037 0.000 1.417 99 I CB -0.295 37.593 38.000 -0.187 0.000 1.078 99 I HN 0.294 nan 8.210 nan 0.000 0.421 100 I N 0.782 121.402 120.570 0.084 0.000 2.208 100 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 100 I C 2.512 178.725 176.117 0.160 0.000 1.097 100 I CA 1.596 63.004 61.300 0.179 0.000 1.363 100 I CB -0.365 37.726 38.000 0.151 0.000 1.051 100 I HN 0.301 nan 8.210 nan 0.000 0.413 101 E N 0.552 120.797 120.200 0.075 0.000 2.017 101 E HA -0.266 4.084 4.350 -0.000 0.000 0.193 101 E C 2.121 178.695 176.600 -0.042 0.000 0.997 101 E CA 1.457 57.869 56.400 0.019 0.000 0.804 101 E CB -0.197 29.506 29.700 0.006 0.000 0.757 101 E HN 0.372 nan 8.360 nan 0.000 0.448 102 F N 0.473 120.231 119.950 -0.320 0.000 2.147 102 F HA -0.305 4.222 4.527 -0.000 0.000 0.301 102 F C 2.010 177.758 175.800 -0.086 0.000 1.084 102 F CA 1.389 59.091 58.000 -0.497 0.000 1.268 102 F CB -0.288 38.369 39.000 -0.572 0.000 1.009 102 F HN 0.122 nan 8.300 nan 0.000 0.486 103 Y N 1.055 121.436 120.300 0.134 0.000 2.384 103 Y HA -0.201 4.349 4.550 -0.000 0.000 0.289 103 Y C 2.752 178.666 175.900 0.023 0.000 1.152 103 Y CA 1.502 59.694 58.100 0.154 0.000 1.258 103 Y CB -1.074 37.476 38.460 0.149 0.000 0.979 103 Y HN 0.363 nan 8.280 nan 0.000 0.549 104 T N -3.836 110.764 114.554 0.077 0.000 3.031 104 T HA -0.036 4.313 4.350 -0.000 0.000 0.236 104 T C 1.619 176.245 174.700 -0.123 0.000 1.005 104 T CA 0.685 62.765 62.100 -0.033 0.000 1.230 104 T CB -0.522 68.316 68.868 -0.050 0.000 0.913 104 T HN 0.235 nan 8.240 nan 0.000 0.419 105 E N 0.450 120.525 120.200 -0.209 0.000 2.394 105 E HA -0.129 4.221 4.350 -0.000 0.000 0.202 105 E C -0.368 175.878 176.600 -0.591 0.000 1.029 105 E CA 1.016 57.207 56.400 -0.348 0.000 0.855 105 E CB -0.287 29.246 29.700 -0.279 0.000 0.770 105 E HN 0.709 nan 8.360 nan 0.000 0.527 106 Y N -1.189 118.865 120.300 -0.411 0.000 2.569 106 Y HA 0.134 4.684 4.550 -0.000 0.000 0.310 106 Y C -0.555 175.183 175.900 -0.270 0.000 1.021 106 Y CA -0.566 57.279 58.100 -0.426 0.000 1.152 106 Y CB 0.631 38.630 38.460 -0.768 0.000 1.140 106 Y HN -0.015 nan 8.280 nan 0.000 0.621 107 Y N 0.719 120.967 120.300 -0.087 0.000 2.707 107 Y HA 0.305 4.855 4.550 -0.000 0.000 0.249 107 Y C 0.574 176.473 175.900 -0.001 0.000 1.166 107 Y CA -0.532 57.559 58.100 -0.015 0.000 1.184 107 Y CB 0.521 38.979 38.460 -0.004 0.000 1.240 107 Y HN 0.117 nan 8.280 nan 0.000 0.547 108 K N 0.553 121.029 120.400 0.128 0.000 2.498 108 K HA 0.248 4.568 4.320 -0.000 0.000 0.207 108 K C -0.187 176.448 176.600 0.058 0.000 1.033 108 K CA 0.302 56.646 56.287 0.094 0.000 1.138 108 K CB 0.357 32.890 32.500 0.055 0.000 0.860 108 K HN 0.204 nan 8.250 nan 0.000 0.490 109 T N -2.194 112.377 114.554 0.029 0.000 3.293 109 T HA 0.119 4.469 4.350 -0.000 0.000 0.320 109 T C -0.739 173.947 174.700 -0.023 0.000 0.995 109 T CA -0.768 61.347 62.100 0.026 0.000 1.041 109 T CB 0.793 69.719 68.868 0.097 0.000 1.058 109 T HN 0.197 nan 8.240 nan 0.000 0.453 110 N N 2.855 121.542 118.700 -0.022 0.000 2.253 110 N HA -0.010 4.730 4.740 -0.000 0.000 0.291 110 N C 0.542 176.046 175.510 -0.010 0.000 1.309 110 N CA 0.070 53.102 53.050 -0.031 0.000 1.097 110 N CB 0.031 38.512 38.487 -0.011 0.000 1.499 110 N HN 0.601 nan 8.380 nan 0.000 0.484 111 S N 2.009 117.700 115.700 -0.014 0.000 3.084 111 S HA 0.107 4.577 4.470 -0.000 0.000 0.262 111 S C 1.682 176.312 174.600 0.050 0.000 1.081 111 S CA -0.427 57.801 58.200 0.047 0.000 0.855 111 S CB 0.246 63.524 63.200 0.129 0.000 0.857 111 S HN 0.334 nan 8.310 nan 0.000 0.449 112 I N 4.588 125.159 120.570 0.002 0.000 2.113 112 I HA -0.197 3.973 4.170 -0.000 0.000 0.242 112 I C 1.801 177.926 176.117 0.014 0.000 1.064 112 I CA 1.685 62.993 61.300 0.013 0.000 1.320 112 I CB -1.396 36.475 38.000 -0.216 0.000 1.028 112 I HN 0.470 nan 8.210 nan 0.000 0.406 113 N N 0.276 118.961 118.700 -0.024 0.000 2.299 113 N HA -0.079 4.661 4.740 -0.000 0.000 0.187 113 N C 1.359 176.870 175.510 0.001 0.000 1.099 113 N CA 0.107 53.157 53.050 0.001 0.000 0.867 113 N CB 0.120 38.604 38.487 -0.005 0.000 0.974 113 N HN 0.516 nan 8.380 nan 0.000 0.477 114 E N 2.142 122.340 120.200 -0.003 0.000 2.086 114 E HA -0.074 4.276 4.350 -0.000 0.000 0.223 114 E C 1.187 177.784 176.600 -0.004 0.000 0.881 114 E CA 0.493 56.893 56.400 -0.000 0.000 1.137 114 E CB 0.027 29.729 29.700 0.004 0.000 0.985 114 E HN 0.103 nan 8.360 nan 0.000 0.559 115 K N -0.186 120.209 120.400 -0.009 0.000 2.167 115 K HA 0.014 4.334 4.320 -0.000 0.000 0.203 115 K C 2.267 178.841 176.600 -0.042 0.000 1.052 115 K CA 0.716 56.987 56.287 -0.025 0.000 0.956 115 K CB -0.104 32.377 32.500 -0.033 0.000 0.735 115 K HN 0.248 nan 8.250 nan 0.000 0.451 116 M N 0.841 120.415 119.600 -0.043 0.000 2.629 116 M HA -0.131 4.348 4.480 -0.000 0.000 0.257 116 M C 0.958 177.241 176.300 -0.029 0.000 1.071 116 M CA 1.233 56.491 55.300 -0.069 0.000 1.077 116 M CB 0.009 32.579 32.600 -0.049 0.000 1.423 116 M HN 0.079 nan 8.290 nan 0.000 0.508 117 N N 0.452 119.149 118.700 -0.005 0.000 2.395 117 N HA -0.091 4.648 4.740 -0.000 0.000 0.175 117 N C 1.618 177.138 175.510 0.017 0.000 1.029 117 N CA 0.660 53.722 53.050 0.019 0.000 0.897 117 N CB 0.004 38.504 38.487 0.022 0.000 0.991 117 N HN 0.307 nan 8.380 nan 0.000 0.441 118 K N 0.787 121.186 120.400 -0.001 0.000 2.026 118 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 118 K C 1.781 178.384 176.600 0.005 0.000 1.048 118 K CA 0.968 57.254 56.287 -0.002 0.000 0.929 118 K CB -0.389 32.100 32.500 -0.018 0.000 0.713 118 K HN 0.225 nan 8.250 nan 0.000 0.439 119 L N 1.399 122.614 121.223 -0.013 0.000 1.994 119 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 119 L C 2.795 179.699 176.870 0.057 0.000 1.071 119 L CA 1.328 56.164 54.840 -0.007 0.000 0.745 119 L CB -0.463 41.560 42.059 -0.060 0.000 0.892 119 L HN 0.321 nan 8.230 nan 0.000 0.431 120 E N 0.243 120.474 120.200 0.050 0.000 2.284 120 E HA -0.241 4.109 4.350 -0.000 0.000 0.200 120 E C 1.679 178.394 176.600 0.192 0.000 1.008 120 E CA 1.297 57.773 56.400 0.127 0.000 0.829 120 E CB -0.075 29.686 29.700 0.101 0.000 0.744 120 E HN 0.492 nan 8.360 nan 0.000 0.491 121 N N 0.075 118.847 118.700 0.120 0.000 2.197 121 N HA -0.067 4.673 4.740 -0.000 0.000 0.184 121 N C 1.678 177.248 175.510 0.101 0.000 1.030 121 N CA 1.088 54.198 53.050 0.099 0.000 0.851 121 N CB -0.254 38.262 38.487 0.048 0.000 1.003 121 N HN 0.079 nan 8.380 nan 0.000 0.430 122 K N -0.219 120.229 120.400 0.081 0.000 2.097 122 K HA -0.181 4.139 4.320 -0.000 0.000 0.206 122 K C 1.891 178.555 176.600 0.107 0.000 1.049 122 K CA 0.954 57.278 56.287 0.062 0.000 0.933 122 K CB -0.247 32.270 32.500 0.029 0.000 0.717 122 K HN 0.244 nan 8.250 nan 0.000 0.442 123 Y N 1.519 121.825 120.300 0.010 0.000 2.315 123 Y HA -0.166 4.384 4.550 -0.000 0.000 0.288 123 Y C 1.395 177.401 175.900 0.177 0.000 1.154 123 Y CA 1.572 59.695 58.100 0.037 0.000 1.229 123 Y CB 0.045 38.508 38.460 0.005 0.000 0.980 123 Y HN 0.230 nan 8.280 nan 0.000 0.540 124 I N -3.373 117.251 120.570 0.091 0.000 4.081 124 I HA 0.287 4.457 4.170 -0.000 0.000 0.333 124 I C 1.246 177.477 176.117 0.189 0.000 1.413 124 I CA 0.215 61.581 61.300 0.110 0.000 1.110 124 I CB 0.004 38.105 38.000 0.169 0.000 1.082 124 I HN -0.056 nan 8.210 nan 0.000 0.402 125 D N 2.360 122.823 120.400 0.106 0.000 2.077 125 D HA -0.150 4.490 4.640 -0.000 0.000 0.196 125 D C 2.352 178.696 176.300 0.072 0.000 0.986 125 D CA 2.066 56.120 54.000 0.090 0.000 0.829 125 D CB 0.143 40.960 40.800 0.028 0.000 0.983 125 D HN 0.349 nan 8.370 nan 0.000 0.453 126 A N -0.720 122.041 122.820 -0.098 0.000 1.927 126 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 126 A C 2.181 179.567 177.584 -0.330 0.000 1.185 126 A CA 1.727 53.586 52.037 -0.296 0.000 0.639 126 A CB -1.376 17.107 19.000 -0.862 0.000 0.820 126 A HN 0.485 nan 8.150 nan 0.000 0.451 127 Y N -1.319 118.863 120.300 -0.196 0.000 2.200 127 Y HA -0.183 4.367 4.550 -0.000 0.000 0.290 127 Y C 2.566 178.654 175.900 0.313 0.000 1.137 127 Y CA 1.531 59.642 58.100 0.018 0.000 1.163 127 Y CB -0.564 38.019 38.460 0.205 0.000 0.988 127 Y HN 0.559 nan 8.280 nan 0.000 0.518 128 H N 0.013 119.300 119.070 0.361 0.000 2.319 128 H HA -0.150 4.406 4.556 -0.000 0.000 0.299 128 H C 2.129 177.616 175.328 0.265 0.000 1.092 128 H CA 2.089 58.332 56.048 0.325 0.000 1.302 128 H CB -0.297 29.582 29.762 0.195 0.000 1.373 128 H HN 0.174 nan 8.280 nan 0.000 0.497 129 V N 1.702 121.834 119.914 0.365 0.000 2.214 129 V HA -0.301 3.819 4.120 -0.000 0.000 0.244 129 V C 2.974 179.186 176.094 0.198 0.000 1.045 129 V CA 2.107 64.556 62.300 0.249 0.000 0.993 129 V CB -0.901 31.015 31.823 0.155 0.000 0.633 129 V HN 0.351 nan 8.190 nan 0.000 0.449 130 I N -0.654 120.004 120.570 0.146 0.000 2.130 130 I HA -0.393 3.777 4.170 -0.000 0.000 0.241 130 I C 2.377 178.657 176.117 0.271 0.000 1.023 130 I CA 2.365 63.743 61.300 0.131 0.000 1.293 130 I CB -0.655 37.322 38.000 -0.037 0.000 1.001 130 I HN 0.216 nan 8.210 nan 0.000 0.407 131 F N 0.687 120.884 119.950 0.411 0.000 2.051 131 F HA -0.245 4.282 4.527 -0.000 0.000 0.296 131 F C 2.586 178.558 175.800 0.286 0.000 1.122 131 F CA 1.933 60.262 58.000 0.548 0.000 1.201 131 F CB -0.871 38.307 39.000 0.295 0.000 0.978 131 F HN -0.058 nan 8.300 nan 0.000 0.472 132 K N 0.892 121.456 120.400 0.274 0.000 2.015 132 K HA -0.268 4.052 4.320 -0.000 0.000 0.216 132 K C 1.937 178.550 176.600 0.023 0.000 1.052 132 K CA 1.950 58.293 56.287 0.092 0.000 0.937 132 K CB -0.624 31.926 32.500 0.082 0.000 0.719 132 K HN 0.078 nan 8.250 nan 0.000 0.446 133 E N -0.490 119.732 120.200 0.036 0.000 2.463 133 E HA -0.052 4.297 4.350 -0.000 0.000 0.201 133 E C 1.530 178.007 176.600 -0.204 0.000 1.045 133 E CA 1.326 57.701 56.400 -0.043 0.000 0.872 133 E CB -0.610 29.096 29.700 0.009 0.000 0.797 133 E HN 0.449 nan 8.360 nan 0.000 0.538 134 G N 0.107 108.697 108.800 -0.351 0.000 2.453 134 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.215 134 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.215 134 G C 1.512 175.780 174.900 -1.053 0.000 1.147 134 G CA 0.312 44.695 45.100 -1.195 0.000 0.802 134 G HN 0.220 nan 8.290 nan 0.000 0.535 135 N N 0.487 118.845 118.700 -0.569 0.000 2.142 135 N HA -0.068 4.672 4.740 -0.000 0.000 0.186 135 N C 2.111 177.463 175.510 -0.262 0.000 1.023 135 N CA 0.804 53.639 53.050 -0.357 0.000 0.852 135 N CB -0.199 38.196 38.487 -0.154 0.000 0.998 135 N HN 0.146 nan 8.380 nan 0.000 0.424 136 L N 1.785 122.884 121.223 -0.207 0.000 1.932 136 L HA -0.174 4.166 4.340 -0.000 0.000 0.217 136 L C 1.975 178.748 176.870 -0.161 0.000 1.077 136 L CA 1.478 56.233 54.840 -0.141 0.000 0.765 136 L CB -1.296 40.703 42.059 -0.100 0.000 0.888 136 L HN 0.140 nan 8.230 nan 0.000 0.433 137 N N 0.139 118.723 118.700 -0.194 0.000 2.588 137 N HA -0.118 4.622 4.740 -0.000 0.000 0.190 137 N C 1.280 176.674 175.510 -0.193 0.000 1.094 137 N CA 0.980 53.929 53.050 -0.169 0.000 0.921 137 N CB -0.288 38.098 38.487 -0.167 0.000 0.959 137 N HN 0.479 nan 8.380 nan 0.000 0.448 138 G N 0.165 108.805 108.800 -0.265 0.000 2.212 138 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.267 138 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.267 138 G C 0.748 175.519 174.900 -0.215 0.000 1.002 138 G CA 0.727 45.688 45.100 -0.232 0.000 0.729 138 G HN 0.598 nan 8.290 nan 0.000 0.517 139 E N -1.845 118.163 120.200 -0.320 0.000 2.331 139 E HA 0.018 4.368 4.350 -0.000 0.000 0.199 139 E C 1.175 177.881 176.600 0.177 0.000 1.008 139 E CA 1.491 57.846 56.400 -0.075 0.000 0.843 139 E CB -0.041 29.638 29.700 -0.035 0.000 0.761 139 E HN 1.003 nan 8.360 nan 0.000 0.507 140 W N -1.160 120.145 121.300 0.008 0.000 2.698 140 W HA 0.359 5.019 4.660 -0.000 0.000 0.445 140 W C -1.767 174.752 176.519 0.001 0.000 1.013 140 W CA -0.480 56.864 57.345 -0.002 0.000 1.202 140 W CB 0.353 29.809 29.460 -0.006 0.000 1.453 140 W HN -0.248 nan 8.180 nan 0.000 0.610 141 S N 0.526 116.399 115.700 0.288 0.000 2.550 141 S HA 0.596 5.066 4.470 -0.000 0.000 0.274 141 S C -1.446 173.273 174.600 0.198 0.000 1.110 141 S CA -0.728 57.548 58.200 0.128 0.000 1.013 141 S CB -0.037 63.178 63.200 0.025 0.000 1.152 141 S HN 0.660 nan 8.310 nan 0.000 0.450 142 I N 3.265 123.962 120.570 0.212 0.000 2.412 142 I HA 0.411 4.581 4.170 -0.000 0.000 0.296 142 I C 0.688 176.826 176.117 0.036 0.000 0.987 142 I CA -0.975 60.387 61.300 0.103 0.000 1.180 142 I CB 1.730 39.778 38.000 0.081 0.000 1.340 142 I HN 0.887 nan 8.210 nan 0.000 0.455 143 N N 3.834 122.536 118.700 0.003 0.000 2.376 143 N HA 0.116 4.855 4.740 -0.000 0.000 0.249 143 N C -0.769 174.732 175.510 -0.014 0.000 1.140 143 N CA -0.290 52.758 53.050 -0.004 0.000 0.870 143 N CB 0.128 38.612 38.487 -0.005 0.000 1.124 143 N HN 0.681 nan 8.380 nan 0.000 0.505 144 D N -1.535 118.848 120.400 -0.028 0.000 3.617 144 D HA -0.075 4.565 4.640 -0.000 0.000 0.264 144 D C 0.814 177.077 176.300 -0.062 0.000 1.579 144 D CA -0.396 53.584 54.000 -0.032 0.000 0.817 144 D CB -0.852 39.927 40.800 -0.035 0.000 1.516 144 D HN -0.015 nan 8.370 nan 0.000 0.619 145 V N 0.780 120.650 119.914 -0.073 0.000 2.481 145 V HA -0.382 3.738 4.120 -0.000 0.000 0.263 145 V C 2.131 178.149 176.094 -0.126 0.000 1.108 145 V CA 2.339 64.557 62.300 -0.137 0.000 1.113 145 V CB -0.671 31.072 31.823 -0.134 0.000 0.684 145 V HN 0.412 nan 8.190 nan 0.000 0.467 146 N N -0.075 118.609 118.700 -0.027 0.000 2.216 146 N HA -0.062 4.678 4.740 -0.000 0.000 0.183 146 N C 1.919 177.443 175.510 0.023 0.000 1.017 146 N CA 1.589 54.673 53.050 0.057 0.000 0.861 146 N CB -0.288 38.257 38.487 0.097 0.000 0.986 146 N HN 0.554 nan 8.380 nan 0.000 0.428 147 A N 1.048 123.857 122.820 -0.017 0.000 1.841 147 A HA -0.059 4.261 4.320 -0.000 0.000 0.214 147 A C 2.486 180.038 177.584 -0.053 0.000 1.195 147 A CA 1.355 53.382 52.037 -0.017 0.000 0.611 147 A CB -0.966 18.019 19.000 -0.024 0.000 0.835 147 A HN 0.062 nan 8.150 nan 0.000 0.443 148 V N 0.275 120.102 119.914 -0.146 0.000 2.380 148 V HA -0.271 3.848 4.120 -0.000 0.000 0.251 148 V C 2.772 178.709 176.094 -0.263 0.000 1.063 148 V CA 2.387 64.547 62.300 -0.232 0.000 1.055 148 V CB -0.979 30.536 31.823 -0.512 0.000 0.657 148 V HN 0.550 nan 8.190 nan 0.000 0.455 149 S N -0.682 114.873 115.700 -0.242 0.000 2.356 149 S HA -0.191 4.279 4.470 -0.000 0.000 0.223 149 S C 2.007 176.592 174.600 -0.026 0.000 1.032 149 S CA 1.505 59.696 58.200 -0.014 0.000 1.005 149 S CB -0.235 63.066 63.200 0.168 0.000 0.867 149 S HN 0.617 nan 8.310 nan 0.000 0.449 150 K N 0.743 121.156 120.400 0.022 0.000 2.057 150 K HA 0.001 4.321 4.320 -0.000 0.000 0.207 150 K C 2.023 178.635 176.600 0.020 0.000 1.049 150 K CA 1.005 57.329 56.287 0.061 0.000 0.931 150 K CB -0.373 32.189 32.500 0.104 0.000 0.714 150 K HN 0.328 nan 8.250 nan 0.000 0.440 151 I N 1.359 121.939 120.570 0.017 0.000 2.052 151 I HA -0.355 3.814 4.170 -0.000 0.000 0.235 151 I C 2.611 178.702 176.117 -0.043 0.000 1.046 151 I CA 1.401 62.732 61.300 0.051 0.000 1.308 151 I CB -0.659 37.424 38.000 0.138 0.000 1.031 151 I HN 0.177 nan 8.210 nan 0.000 0.395 152 A N 0.891 123.620 122.820 -0.151 0.000 1.870 152 A HA -0.365 3.955 4.320 -0.000 0.000 0.219 152 A C 2.535 179.785 177.584 -0.556 0.000 1.224 152 A CA 3.004 54.762 52.037 -0.464 0.000 0.650 152 A CB -1.369 17.383 19.000 -0.413 0.000 0.836 152 A HN 0.556 nan 8.150 nan 0.000 0.454 153 A N -0.179 122.142 122.820 -0.832 0.000 1.894 153 A HA -0.365 3.955 4.320 -0.000 0.000 0.220 153 A C 1.937 179.489 177.584 -0.053 0.000 1.237 153 A CA 2.441 54.133 52.037 -0.574 0.000 0.660 153 A CB -1.283 17.417 19.000 -0.501 0.000 0.835 153 A HN 0.796 nan 8.150 nan 0.000 0.461 154 N N -0.362 118.386 118.700 0.079 0.000 2.062 154 N HA -0.000 4.740 4.740 -0.000 0.000 0.191 154 N C 2.120 177.661 175.510 0.051 0.000 1.042 154 N CA 1.076 54.231 53.050 0.176 0.000 0.845 154 N CB -0.338 38.254 38.487 0.175 0.000 1.024 154 N HN 0.520 nan 8.380 nan 0.000 0.424 155 A N 1.267 124.070 122.820 -0.029 0.000 1.881 155 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 155 A C 2.449 179.848 177.584 -0.308 0.000 1.215 155 A CA 1.890 53.852 52.037 -0.124 0.000 0.648 155 A CB -1.257 17.682 19.000 -0.102 0.000 0.832 155 A HN 0.131 nan 8.150 nan 0.000 0.455 156 V N 0.700 120.365 119.914 -0.415 0.000 2.278 156 V HA -0.363 3.757 4.120 -0.000 0.000 0.251 156 V C 2.360 178.334 176.094 -0.200 0.000 1.062 156 V CA 2.449 64.496 62.300 -0.422 0.000 1.038 156 V CB -1.204 30.498 31.823 -0.201 0.000 0.646 156 V HN 0.784 nan 8.190 nan 0.000 0.447 157 N N -0.017 118.676 118.700 -0.012 0.000 2.272 157 N HA -0.144 4.596 4.740 -0.000 0.000 0.185 157 N C 1.867 177.318 175.510 -0.098 0.000 1.014 157 N CA 1.070 54.172 53.050 0.088 0.000 0.870 157 N CB -0.185 38.456 38.487 0.255 0.000 0.975 157 N HN 0.535 nan 8.380 nan 0.000 0.433 158 G N 1.031 109.781 108.800 -0.084 0.000 2.394 158 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.214 158 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.214 158 G C 1.476 176.329 174.900 -0.078 0.000 1.176 158 G CA 0.239 45.309 45.100 -0.050 0.000 0.786 158 G HN 0.246 nan 8.290 nan 0.000 0.533 159 I N 0.624 121.112 120.570 -0.137 0.000 2.423 159 I HA -0.175 3.995 4.170 -0.000 0.000 0.254 159 I C 2.582 178.596 176.117 -0.172 0.000 1.151 159 I CA 0.519 61.725 61.300 -0.157 0.000 1.421 159 I CB -0.050 37.773 38.000 -0.295 0.000 1.079 159 I HN 0.051 nan 8.210 nan 0.000 0.431 160 V N -0.016 119.763 119.914 -0.224 0.000 2.379 160 V HA -0.169 3.951 4.120 -0.000 0.000 0.243 160 V C 2.399 178.366 176.094 -0.211 0.000 1.035 160 V CA 2.121 64.270 62.300 -0.251 0.000 1.035 160 V CB -0.680 30.949 31.823 -0.323 0.000 0.673 160 V HN 0.410 nan 8.190 nan 0.000 0.457 161 T N 0.796 115.172 114.554 -0.297 0.000 2.668 161 T HA -0.101 4.249 4.350 -0.000 0.000 0.262 161 T C 1.497 176.007 174.700 -0.317 0.000 1.045 161 T CA 1.568 63.436 62.100 -0.388 0.000 1.152 161 T CB -0.427 67.990 68.868 -0.753 0.000 0.864 161 T HN 0.348 nan 8.240 nan 0.000 0.419 162 F N 2.263 122.224 119.950 0.018 0.000 2.816 162 F HA 0.161 4.688 4.527 -0.000 0.000 0.302 162 F C 2.111 177.918 175.800 0.011 0.000 1.178 162 F CA 0.215 58.223 58.000 0.014 0.000 1.421 162 F CB -1.100 37.900 39.000 0.001 0.000 1.114 162 F HN 0.262 nan 8.300 nan 0.000 0.573 163 T N -5.486 109.127 114.554 0.099 0.000 3.145 163 T HA 0.052 4.401 4.350 -0.000 0.000 0.281 163 T C 1.440 176.162 174.700 0.037 0.000 1.003 163 T CA -0.067 62.068 62.100 0.059 0.000 0.901 163 T CB -0.702 68.169 68.868 0.005 0.000 1.112 163 T HN 0.207 nan 8.240 nan 0.000 0.535 164 H N 2.189 121.246 119.070 -0.023 0.000 2.566 164 H HA -0.045 4.511 4.556 -0.000 0.000 0.285 164 H C 1.754 177.071 175.328 -0.018 0.000 1.041 164 H CA 1.636 57.662 56.048 -0.036 0.000 1.207 164 H CB 0.258 29.994 29.762 -0.043 0.000 1.353 164 H HN 0.900 nan 8.280 nan 0.000 0.604 165 E N 0.252 120.531 120.200 0.131 0.000 2.035 165 E HA -0.059 4.291 4.350 -0.000 0.000 0.191 165 E C 0.614 177.245 176.600 0.051 0.000 0.966 165 E CA -0.351 56.104 56.400 0.092 0.000 0.823 165 E CB -0.362 29.378 29.700 0.066 0.000 0.791 165 E HN 0.306 nan 8.360 nan 0.000 0.459 166 Q N 3.002 122.819 119.800 0.028 0.000 2.352 166 Q HA -0.099 4.240 4.340 -0.000 0.000 0.326 166 Q C 0.233 176.230 176.000 -0.005 0.000 1.135 166 Q CA 0.154 55.963 55.803 0.010 0.000 1.000 166 Q CB -0.351 28.390 28.738 0.005 0.000 1.237 166 Q HN 0.431 nan 8.270 nan 0.000 0.409 167 N N 1.381 120.077 118.700 -0.006 0.000 2.265 167 N HA -0.175 4.565 4.740 -0.000 0.000 0.231 167 N C 0.512 175.998 175.510 -0.039 0.000 1.266 167 N CA 0.002 53.042 53.050 -0.015 0.000 0.862 167 N CB 0.460 38.941 38.487 -0.009 0.000 1.100 167 N HN 0.734 nan 8.380 nan 0.000 0.439 168 I N 1.435 121.975 120.570 -0.050 0.000 2.454 168 I HA -0.182 3.988 4.170 -0.000 0.000 0.254 168 I C 2.155 178.234 176.117 -0.063 0.000 1.156 168 I CA 1.241 62.495 61.300 -0.078 0.000 1.433 168 I CB -0.607 37.347 38.000 -0.075 0.000 1.082 168 I HN 0.756 nan 8.210 nan 0.000 0.432 169 N N -0.430 118.247 118.700 -0.039 0.000 2.333 169 N HA -0.192 4.548 4.740 -0.000 0.000 0.178 169 N C 2.001 177.498 175.510 -0.022 0.000 1.018 169 N CA 0.594 53.627 53.050 -0.027 0.000 0.882 169 N CB -0.009 38.469 38.487 -0.015 0.000 0.984 169 N HN 0.421 nan 8.380 nan 0.000 0.434 170 E N 1.165 121.353 120.200 -0.020 0.000 2.038 170 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 170 E C 1.908 178.496 176.600 -0.020 0.000 1.000 170 E CA 1.003 57.396 56.400 -0.012 0.000 0.803 170 E CB 0.121 29.816 29.700 -0.009 0.000 0.750 170 E HN 0.293 nan 8.360 nan 0.000 0.448 171 R N 0.446 120.920 120.500 -0.043 0.000 2.115 171 R HA -0.200 4.140 4.340 -0.000 0.000 0.239 171 R C 2.498 178.762 176.300 -0.058 0.000 1.133 171 R CA 1.758 57.819 56.100 -0.066 0.000 0.935 171 R CB -0.880 29.350 30.300 -0.117 0.000 0.853 171 R HN 0.393 nan 8.270 nan 0.000 0.433 172 I N 1.561 122.097 120.570 -0.057 0.000 2.248 172 I HA -0.282 3.888 4.170 -0.000 0.000 0.248 172 I C 2.132 178.250 176.117 0.003 0.000 1.107 172 I CA 1.452 62.728 61.300 -0.038 0.000 1.373 172 I CB -0.831 37.151 38.000 -0.030 0.000 1.055 172 I HN 0.129 nan 8.210 nan 0.000 0.418 173 K N 1.347 121.754 120.400 0.010 0.000 1.985 173 K HA -0.073 4.247 4.320 -0.000 0.000 0.210 173 K C 2.249 178.882 176.600 0.054 0.000 1.047 173 K CA 1.070 57.379 56.287 0.036 0.000 0.932 173 K CB -1.036 31.482 32.500 0.029 0.000 0.716 173 K HN 0.314 nan 8.250 nan 0.000 0.439 174 L N 0.623 121.869 121.223 0.038 0.000 1.978 174 L HA -0.237 4.103 4.340 -0.000 0.000 0.218 174 L C 2.758 179.679 176.870 0.086 0.000 1.075 174 L CA 1.666 56.539 54.840 0.055 0.000 0.767 174 L CB -0.585 41.489 42.059 0.025 0.000 0.890 174 L HN 0.136 nan 8.230 nan 0.000 0.434 175 M N 0.048 119.670 119.600 0.037 0.000 2.195 175 M HA -0.233 4.247 4.480 -0.000 0.000 0.260 175 M C 1.839 178.218 176.300 0.130 0.000 1.066 175 M CA 1.782 57.106 55.300 0.041 0.000 1.089 175 M CB -0.479 32.083 32.600 -0.063 0.000 1.377 175 M HN 0.194 nan 8.290 nan 0.000 0.411 176 N N -0.303 118.475 118.700 0.130 0.000 2.300 176 N HA -0.106 4.634 4.740 -0.000 0.000 0.179 176 N C 1.596 177.231 175.510 0.209 0.000 1.016 176 N CA 0.934 54.110 53.050 0.210 0.000 0.876 176 N CB -0.293 38.334 38.487 0.232 0.000 0.979 176 N HN 0.276 nan 8.380 nan 0.000 0.432 177 K N 0.697 121.198 120.400 0.168 0.000 2.283 177 K HA -0.003 4.317 4.320 -0.000 0.000 0.202 177 K C 1.655 178.335 176.600 0.133 0.000 1.048 177 K CA 0.403 56.777 56.287 0.145 0.000 0.948 177 K CB -0.465 32.106 32.500 0.119 0.000 0.742 177 K HN 0.061 nan 8.250 nan 0.000 0.458 178 F N 0.698 120.666 119.950 0.030 0.000 2.009 178 F HA -0.149 4.377 4.527 -0.000 0.000 0.293 178 F C 1.969 177.795 175.800 0.043 0.000 1.156 178 F CA 2.052 60.071 58.000 0.031 0.000 1.168 178 F CB -0.914 38.076 39.000 -0.017 0.000 0.981 178 F HN 0.002 nan 8.300 nan 0.000 0.475 179 S N 0.386 115.995 115.700 -0.153 0.000 2.400 179 S HA -0.390 4.080 4.470 -0.000 0.000 0.234 179 S C 2.002 176.381 174.600 -0.370 0.000 1.049 179 S CA 1.726 59.757 58.200 -0.281 0.000 1.039 179 S CB -0.808 62.001 63.200 -0.651 0.000 0.856 179 S HN 0.638 nan 8.310 nan 0.000 0.465 180 Q N 0.711 120.373 119.800 -0.231 0.000 2.002 180 Q HA -0.143 4.196 4.340 -0.000 0.000 0.204 180 Q C 2.165 178.139 176.000 -0.043 0.000 0.988 180 Q CA 1.666 57.488 55.803 0.032 0.000 0.843 180 Q CB -0.262 28.578 28.738 0.170 0.000 0.908 180 Q HN 0.561 nan 8.270 nan 0.000 0.420 181 I N 0.081 120.601 120.570 -0.084 0.000 2.127 181 I HA -0.272 3.898 4.170 -0.000 0.000 0.241 181 I C 2.284 178.305 176.117 -0.160 0.000 1.075 181 I CA 1.165 62.405 61.300 -0.100 0.000 1.334 181 I CB -0.518 37.438 38.000 -0.074 0.000 1.040 181 I HN 0.256 nan 8.210 nan 0.000 0.405 182 F N 1.880 121.556 119.950 -0.456 0.000 2.010 182 F HA -0.245 4.281 4.527 -0.000 0.000 0.296 182 F C 2.408 177.985 175.800 -0.371 0.000 1.146 182 F CA 1.826 59.560 58.000 -0.443 0.000 1.181 182 F CB -0.527 38.117 39.000 -0.592 0.000 0.965 182 F HN -0.146 nan 8.300 nan 0.000 0.480 183 L N 0.182 121.258 121.223 -0.245 0.000 2.089 183 L HA -0.316 4.024 4.340 -0.000 0.000 0.213 183 L C 2.107 178.802 176.870 -0.293 0.000 1.079 183 L CA 1.948 56.543 54.840 -0.408 0.000 0.758 183 L CB -0.952 40.913 42.059 -0.325 0.000 0.891 183 L HN 0.302 nan 8.230 nan 0.000 0.433 184 N N 0.234 118.825 118.700 -0.182 0.000 2.396 184 N HA -0.089 4.651 4.740 -0.000 0.000 0.180 184 N C 1.692 177.108 175.510 -0.157 0.000 1.028 184 N CA 1.079 54.059 53.050 -0.116 0.000 0.893 184 N CB 0.025 38.480 38.487 -0.052 0.000 0.967 184 N HN 0.210 nan 8.380 nan 0.000 0.440 185 G N -0.440 108.211 108.800 -0.248 0.000 2.623 185 G HA2 0.009 3.969 3.960 -0.000 0.000 0.214 185 G HA3 0.009 3.969 3.960 -0.000 0.000 0.214 185 G C 1.381 176.098 174.900 -0.306 0.000 1.138 185 G CA 0.127 45.070 45.100 -0.262 0.000 0.794 185 G HN 0.269 nan 8.290 nan 0.000 0.535 186 L N 1.231 122.226 121.223 -0.381 0.000 2.034 186 L HA 0.098 4.438 4.340 -0.000 0.000 0.203 186 L C 2.308 179.089 176.870 -0.148 0.000 1.074 186 L CA 0.713 55.349 54.840 -0.341 0.000 0.748 186 L CB -0.568 41.197 42.059 -0.492 0.000 0.905 186 L HN 0.275 nan 8.230 nan 0.000 0.439 187 S N 0.000 115.647 115.700 -0.088 0.000 2.498 187 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 187 S CA 0.000 58.212 58.200 0.020 0.000 1.107 187 S CB 0.000 63.246 63.200 0.077 0.000 0.593 187 S HN 0.000 nan 8.310 nan 0.000 0.517