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 1m55_1_B DATA FIRST_RESID 1 DATA SEQUENCE MATFYEVIVR VPFDVEEHLP GISDSFVDWV TGQIWELPPE SDLNLTLVEQ DATA SEQUENCE PQLTVADRIR RVFLYEWNKF SKQESKFFVQ FEKGSEYFHL HTLVETSGIS DATA SEQUENCE SMVLGRYVSQ IRAQLVKVVF QGIEPQINDW VAITKVKKGG ANKVVDSGYI DATA SEQUENCE PAYLLPKVQP ELQWAWTNLD EYKLAALNLE ERKRLVAQFL AES 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.348 176.300 0.080 0.000 1.140 1 M CA 0.000 55.359 55.300 0.099 0.000 0.988 1 M CB 0.000 32.668 32.600 0.114 0.000 1.302 2 A N 2.554 125.430 122.820 0.094 0.000 2.483 2 A HA 0.626 4.963 4.320 0.030 0.000 0.238 2 A C 0.617 178.148 177.584 -0.088 0.000 1.070 2 A CA 0.285 52.297 52.037 -0.041 0.000 0.770 2 A CB 0.034 18.981 19.000 -0.089 0.000 1.008 2 A HN 0.786 nan 8.150 nan 0.000 0.497 3 T N -0.684 113.695 114.554 -0.291 0.000 2.902 3 T HA 0.753 5.120 4.350 0.030 0.000 0.283 3 T C -0.596 173.769 174.700 -0.559 0.000 1.009 3 T CA -0.366 61.590 62.100 -0.240 0.000 1.051 3 T CB 0.713 69.473 68.868 -0.180 0.000 0.999 3 T HN 0.347 nan 8.240 nan 0.000 0.474 4 F N -0.063 119.807 119.950 -0.133 0.000 2.613 4 F HA 0.569 5.114 4.527 0.029 0.000 0.314 4 F C -0.567 175.139 175.800 -0.156 0.000 1.075 4 F CA -1.331 56.597 58.000 -0.119 0.000 0.945 4 F CB 1.715 40.704 39.000 -0.019 0.000 1.310 4 F HN 0.596 nan 8.300 nan 0.000 0.467 5 Y N 0.146 120.607 120.300 0.268 0.000 2.453 5 Y HA 0.478 5.046 4.550 0.030 0.000 0.326 5 Y C -0.193 175.796 175.900 0.148 0.000 1.186 5 Y CA -0.786 57.431 58.100 0.196 0.000 1.200 5 Y CB 1.713 40.354 38.460 0.302 0.000 1.247 5 Y HN 0.489 nan 8.280 nan 0.000 0.482 6 E N 1.423 121.788 120.200 0.276 0.000 2.224 6 E HA 0.556 4.924 4.350 0.030 0.000 0.265 6 E C -2.056 174.639 176.600 0.159 0.000 0.878 6 E CA -0.619 55.887 56.400 0.176 0.000 0.759 6 E CB 1.647 31.418 29.700 0.119 0.000 1.164 6 E HN 0.421 nan 8.360 nan 0.000 0.414 7 V N 6.246 126.226 119.914 0.109 0.000 2.444 7 V HA 0.398 4.536 4.120 0.030 0.000 0.294 7 V C -0.067 176.014 176.094 -0.022 0.000 1.022 7 V CA -0.660 61.681 62.300 0.069 0.000 0.850 7 V CB 1.488 33.402 31.823 0.151 0.000 0.992 7 V HN 0.688 nan 8.190 nan 0.000 0.426 8 I N 5.077 125.634 120.570 -0.022 0.000 2.315 8 I HA 0.418 4.606 4.170 0.030 0.000 0.291 8 I C -0.522 175.572 176.117 -0.038 0.000 1.006 8 I CA -0.611 60.654 61.300 -0.058 0.000 1.265 8 I CB 1.768 39.701 38.000 -0.111 0.000 1.387 8 I HN 0.282 nan 8.210 nan 0.000 0.475 9 V N 7.193 127.112 119.914 0.008 0.000 2.357 9 V HA 0.372 4.510 4.120 0.030 0.000 0.284 9 V C 0.235 176.461 176.094 0.220 0.000 1.018 9 V CA -0.768 61.577 62.300 0.076 0.000 0.841 9 V CB 1.366 33.227 31.823 0.064 0.000 0.991 9 V HN 0.664 nan 8.190 nan 0.000 0.437 10 R N 3.045 123.678 120.500 0.223 0.000 2.298 10 R HA 0.442 4.800 4.340 0.030 0.000 0.310 10 R C -0.677 175.818 176.300 0.324 0.000 1.068 10 R CA -0.415 55.819 56.100 0.224 0.000 0.957 10 R CB 1.319 31.556 30.300 -0.104 0.000 1.003 10 R HN 0.549 nan 8.270 nan 0.000 0.454 11 V N 6.746 126.903 119.914 0.405 0.000 2.389 11 V HA 0.162 4.300 4.120 0.030 0.000 0.264 11 V C -1.978 174.306 176.094 0.316 0.000 1.049 11 V CA -1.742 60.803 62.300 0.407 0.000 0.932 11 V CB 0.906 33.015 31.823 0.476 0.000 1.011 11 V HN 0.645 nan 8.190 nan 0.000 0.475 12 P HA 0.392 nan 4.420 nan 0.000 0.280 12 P C -0.192 177.306 177.300 0.329 0.000 1.244 12 P CA -0.134 62.853 63.100 -0.188 0.000 0.784 12 P CB 0.565 31.793 31.700 -0.787 0.000 0.913 13 F N -0.870 119.314 119.950 0.389 0.000 2.866 13 F HA 0.320 4.862 4.527 0.025 0.000 0.400 13 F C -0.210 175.789 175.800 0.331 0.000 0.898 13 F CA -0.330 57.931 58.000 0.435 0.000 1.010 13 F CB -0.085 39.076 39.000 0.268 0.000 1.168 13 F HN 0.091 nan 8.300 nan 0.000 0.575 14 D N 3.187 123.258 120.400 -0.548 0.000 2.325 14 D HA 0.177 4.835 4.640 0.030 0.000 0.251 14 D C 1.626 177.755 176.300 -0.285 0.000 1.196 14 D CA 0.439 54.122 54.000 -0.529 0.000 0.866 14 D CB 2.316 42.488 40.800 -1.046 0.000 1.101 14 D HN 0.244 nan 8.370 nan 0.000 0.476 15 V N 1.738 121.592 119.914 -0.099 0.000 2.913 15 V HA -0.111 4.026 4.120 0.030 0.000 0.260 15 V C 1.666 177.691 176.094 -0.116 0.000 1.098 15 V CA 1.346 63.599 62.300 -0.079 0.000 1.121 15 V CB -0.334 31.499 31.823 0.018 0.000 0.714 15 V HN 0.579 nan 8.190 nan 0.000 0.487 16 E N 0.495 120.604 120.200 -0.152 0.000 2.079 16 E HA -0.090 4.278 4.350 0.030 0.000 0.191 16 E C 2.196 178.693 176.600 -0.171 0.000 0.961 16 E CA 0.788 57.108 56.400 -0.134 0.000 0.823 16 E CB 0.041 29.675 29.700 -0.110 0.000 0.789 16 E HN 0.741 nan 8.360 nan 0.000 0.459 17 E N -1.004 119.026 120.200 -0.284 0.000 2.230 17 E HA -0.070 4.298 4.350 0.030 0.000 0.192 17 E C 1.548 178.038 176.600 -0.182 0.000 0.987 17 E CA 0.777 57.009 56.400 -0.280 0.000 0.841 17 E CB 0.192 29.647 29.700 -0.409 0.000 0.783 17 E HN 0.476 nan 8.360 nan 0.000 0.481 18 H N -1.080 117.850 119.070 -0.232 0.000 2.501 18 H HA 0.248 4.821 4.556 0.028 0.000 0.281 18 H C 0.625 175.747 175.328 -0.344 0.000 0.988 18 H CA 0.014 55.885 56.048 -0.295 0.000 1.232 18 H CB 0.922 30.462 29.762 -0.369 0.000 1.455 18 H HN -0.098 nan 8.280 nan 0.000 0.501 19 L N 2.225 123.328 121.223 -0.200 0.000 2.960 19 L HA 0.339 4.697 4.340 0.030 0.000 0.274 19 L C -2.659 174.108 176.870 -0.173 0.000 1.327 19 L CA -1.761 52.924 54.840 -0.258 0.000 0.860 19 L CB 0.897 42.721 42.059 -0.392 0.000 1.239 19 L HN -0.089 nan 8.230 nan 0.000 0.551 20 P HA 0.132 nan 4.420 nan 0.000 0.265 20 P C 1.052 178.308 177.300 -0.074 0.000 1.193 20 P CA 0.777 63.824 63.100 -0.088 0.000 0.765 20 P CB 0.962 32.617 31.700 -0.074 0.000 0.823 21 G N 2.356 111.128 108.800 -0.048 0.000 2.175 21 G HA2 -0.268 3.710 3.960 0.030 0.000 0.244 21 G HA3 -0.268 3.710 3.960 0.030 0.000 0.244 21 G C 0.207 175.093 174.900 -0.022 0.000 0.982 21 G CA -0.250 44.832 45.100 -0.031 0.000 0.641 21 G HN 0.579 nan 8.290 nan 0.000 0.527 22 I N 2.243 122.792 120.570 -0.036 0.000 2.720 22 I HA 0.496 4.684 4.170 0.030 0.000 0.287 22 I C 1.378 177.521 176.117 0.044 0.000 1.090 22 I CA 0.269 61.562 61.300 -0.013 0.000 1.384 22 I CB 0.993 38.940 38.000 -0.090 0.000 1.420 22 I HN 0.451 nan 8.210 nan 0.000 0.575 23 S N 3.577 119.324 115.700 0.079 0.000 2.655 23 S HA 0.158 4.646 4.470 0.030 0.000 0.265 23 S C 0.677 175.362 174.600 0.141 0.000 1.240 23 S CA -0.497 57.758 58.200 0.091 0.000 0.986 23 S CB 1.087 64.334 63.200 0.078 0.000 0.985 23 S HN 0.662 nan 8.310 nan 0.000 0.562 24 D N 1.137 121.605 120.400 0.114 0.000 2.221 24 D HA -0.092 4.566 4.640 0.030 0.000 0.204 24 D C 2.219 178.612 176.300 0.154 0.000 0.982 24 D CA 1.669 55.742 54.000 0.123 0.000 0.857 24 D CB -0.678 40.171 40.800 0.082 0.000 0.934 24 D HN 0.700 nan 8.370 nan 0.000 0.475 25 S N -0.219 115.572 115.700 0.152 0.000 2.400 25 S HA -0.218 4.270 4.470 0.030 0.000 0.232 25 S C 1.965 176.717 174.600 0.254 0.000 1.025 25 S CA 0.470 58.764 58.200 0.158 0.000 0.993 25 S CB -0.739 62.528 63.200 0.111 0.000 0.808 25 S HN 0.292 nan 8.310 nan 0.000 0.478 26 F N 2.465 122.524 119.950 0.181 0.000 2.084 26 F HA -0.001 4.543 4.527 0.027 0.000 0.296 26 F C 2.325 178.273 175.800 0.246 0.000 1.111 26 F CA 1.409 59.581 58.000 0.286 0.000 1.224 26 F CB -0.617 38.533 39.000 0.250 0.000 0.991 26 F HN 0.067 nan 8.300 nan 0.000 0.471 27 V N 0.683 120.730 119.914 0.223 0.000 2.343 27 V HA -0.307 3.831 4.120 0.030 0.000 0.247 27 V C 2.067 178.161 176.094 -0.000 0.000 1.051 27 V CA 2.232 64.575 62.300 0.071 0.000 1.036 27 V CB -0.733 31.174 31.823 0.138 0.000 0.654 27 V HN 0.326 nan 8.190 nan 0.000 0.451 28 D N -1.236 119.204 120.400 0.067 0.000 2.117 28 D HA -0.212 4.446 4.640 0.030 0.000 0.197 28 D C 1.704 178.047 176.300 0.072 0.000 0.987 28 D CA 1.454 55.490 54.000 0.060 0.000 0.829 28 D CB -0.253 40.595 40.800 0.081 0.000 0.961 28 D HN 0.678 nan 8.370 nan 0.000 0.460 29 W N 2.324 123.553 121.300 -0.118 0.000 2.380 29 W HA -0.192 4.467 4.660 -0.001 0.000 0.317 29 W C 2.227 178.637 176.519 -0.181 0.000 1.196 29 W CA 2.247 59.503 57.345 -0.147 0.000 1.307 29 W CB -0.829 28.531 29.460 -0.167 0.000 1.157 29 W HN -0.087 nan 8.180 nan 0.000 0.483 30 V N 0.521 120.038 119.914 -0.662 0.000 2.490 30 V HA -0.198 3.940 4.120 0.030 0.000 0.250 30 V C 1.967 177.813 176.094 -0.414 0.000 1.061 30 V CA 2.853 64.656 62.300 -0.829 0.000 1.064 30 V CB -1.901 29.406 31.823 -0.859 0.000 0.670 30 V HN 0.393 nan 8.190 nan 0.000 0.461 31 T N -2.699 111.710 114.554 -0.240 0.000 3.067 31 T HA 0.238 4.606 4.350 0.030 0.000 0.257 31 T C 1.824 176.469 174.700 -0.091 0.000 1.105 31 T CA 0.923 62.944 62.100 -0.132 0.000 1.104 31 T CB -0.007 68.819 68.868 -0.070 0.000 0.925 31 T HN 0.612 nan 8.240 nan 0.000 0.498 32 G N 0.459 109.206 108.800 -0.088 0.000 2.603 32 G HA2 0.079 4.057 3.960 0.030 0.000 0.214 32 G HA3 0.079 4.057 3.960 0.030 0.000 0.214 32 G C 0.677 175.544 174.900 -0.056 0.000 1.140 32 G CA -0.280 44.795 45.100 -0.042 0.000 0.800 32 G HN 0.536 nan 8.290 nan 0.000 0.533 33 Q N 1.191 120.929 119.800 -0.102 0.000 2.286 33 Q HA 0.275 4.633 4.340 0.030 0.000 0.267 33 Q C -0.345 175.595 176.000 -0.100 0.000 1.028 33 Q CA -0.072 55.653 55.803 -0.129 0.000 0.901 33 Q CB 0.391 29.023 28.738 -0.176 0.000 1.183 33 Q HN 0.057 nan 8.270 nan 0.000 0.392 34 I N 4.686 125.165 120.570 -0.152 0.000 2.359 34 I HA 0.296 4.484 4.170 0.030 0.000 0.294 34 I C -0.494 175.507 176.117 -0.194 0.000 0.987 34 I CA -0.571 60.683 61.300 -0.078 0.000 1.225 34 I CB 0.581 38.549 38.000 -0.053 0.000 1.366 34 I HN 0.710 nan 8.210 nan 0.000 0.466 35 W N 4.469 125.718 121.300 -0.085 0.000 2.606 35 W HA 0.521 5.198 4.660 0.028 0.000 0.332 35 W C 0.023 176.544 176.519 0.003 0.000 1.052 35 W CA -0.364 56.927 57.345 -0.091 0.000 1.223 35 W CB 1.432 30.751 29.460 -0.234 0.000 1.383 35 W HN 0.380 nan 8.180 nan 0.000 0.524 36 E N 2.080 122.450 120.200 0.284 0.000 2.312 36 E HA 0.462 4.830 4.350 0.030 0.000 0.267 36 E C -1.057 175.762 176.600 0.366 0.000 0.894 36 E CA -1.131 55.416 56.400 0.246 0.000 0.773 36 E CB 2.259 32.041 29.700 0.136 0.000 1.241 36 E HN 0.206 nan 8.360 nan 0.000 0.432 37 L N 2.934 124.325 121.223 0.280 0.000 2.349 37 L HA 0.337 4.695 4.340 0.030 0.000 0.275 37 L C -2.046 174.910 176.870 0.143 0.000 1.115 37 L CA -1.789 53.190 54.840 0.231 0.000 0.820 37 L CB 0.158 42.280 42.059 0.105 0.000 1.135 37 L HN 0.241 nan 8.230 nan 0.000 0.445 38 P HA 0.150 nan 4.420 nan 0.000 0.272 38 P C -2.059 175.258 177.300 0.028 0.000 1.223 38 P CA -1.061 62.083 63.100 0.074 0.000 0.784 38 P CB 0.174 31.906 31.700 0.053 0.000 0.923 39 P HA -0.164 nan 4.420 nan 0.000 0.218 39 P C 0.598 177.896 177.300 -0.003 0.000 1.146 39 P CA 1.434 64.543 63.100 0.015 0.000 0.813 39 P CB 0.031 31.742 31.700 0.019 0.000 0.778 40 E N -1.082 119.111 120.200 -0.011 0.000 2.465 40 E HA 0.091 4.459 4.350 0.030 0.000 0.191 40 E C 0.383 176.949 176.600 -0.056 0.000 1.053 40 E CA -0.007 56.377 56.400 -0.026 0.000 0.869 40 E CB 0.154 29.842 29.700 -0.019 0.000 0.977 40 E HN 0.114 nan 8.360 nan 0.000 0.483 41 S N 1.719 117.375 115.700 -0.074 0.000 2.585 41 S HA 0.114 4.602 4.470 0.030 0.000 0.277 41 S C 0.108 174.653 174.600 -0.091 0.000 1.241 41 S CA -0.671 57.454 58.200 -0.126 0.000 1.041 41 S CB 0.911 63.992 63.200 -0.197 0.000 0.987 41 S HN 0.139 nan 8.310 nan 0.000 0.512 42 D N 3.413 123.753 120.400 -0.100 0.000 2.535 42 D HA 0.200 4.858 4.640 0.030 0.000 0.229 42 D C 0.282 176.535 176.300 -0.077 0.000 1.238 42 D CA -0.260 53.698 54.000 -0.071 0.000 0.824 42 D CB -0.440 40.325 40.800 -0.058 0.000 1.045 42 D HN 0.389 nan 8.370 nan 0.000 0.500 43 L N 0.304 121.463 121.223 -0.107 0.000 2.472 43 L HA 0.205 4.563 4.340 0.030 0.000 0.260 43 L C 0.718 177.559 176.870 -0.048 0.000 1.209 43 L CA -0.543 54.238 54.840 -0.098 0.000 0.817 43 L CB 0.308 42.275 42.059 -0.154 0.000 1.106 43 L HN -0.022 nan 8.230 nan 0.000 0.479 44 N N 1.358 120.039 118.700 -0.033 0.000 2.485 44 N HA 0.076 4.834 4.740 0.030 0.000 0.243 44 N C 0.387 175.906 175.510 0.016 0.000 0.987 44 N CA -0.332 52.713 53.050 -0.009 0.000 0.940 44 N CB 1.088 39.566 38.487 -0.015 0.000 1.122 44 N HN 0.521 nan 8.380 nan 0.000 0.509 45 L N 3.914 125.162 121.223 0.042 0.000 2.187 45 L HA -0.126 4.231 4.340 0.030 0.000 0.213 45 L C 2.163 179.067 176.870 0.056 0.000 1.100 45 L CA 2.076 56.965 54.840 0.081 0.000 0.765 45 L CB -0.909 41.214 42.059 0.106 0.000 0.904 45 L HN 0.771 nan 8.230 nan 0.000 0.437 46 T N -3.747 110.827 114.554 0.033 0.000 2.962 46 T HA -0.153 4.215 4.350 0.030 0.000 0.270 46 T C 1.698 176.408 174.700 0.015 0.000 1.088 46 T CA 1.294 63.407 62.100 0.022 0.000 1.127 46 T CB -0.538 68.338 68.868 0.014 0.000 0.883 46 T HN 0.411 nan 8.240 nan 0.000 0.493 47 L N 0.941 122.171 121.223 0.012 0.000 2.592 47 L HA 0.306 4.664 4.340 0.030 0.000 0.227 47 L C 0.176 177.053 176.870 0.010 0.000 1.127 47 L CA -0.267 54.574 54.840 0.003 0.000 0.884 47 L CB 0.187 42.237 42.059 -0.014 0.000 1.065 47 L HN 0.152 nan 8.230 nan 0.000 0.457 48 V N 0.894 120.824 119.914 0.027 0.000 2.432 48 V HA 0.134 4.272 4.120 0.030 0.000 0.275 48 V C 0.250 176.334 176.094 -0.016 0.000 1.043 48 V CA -0.628 61.690 62.300 0.030 0.000 0.925 48 V CB 1.399 33.277 31.823 0.091 0.000 0.985 48 V HN 0.098 nan 8.190 nan 0.000 0.466 49 E N 4.836 125.021 120.200 -0.024 0.000 1.941 49 E HA 0.169 4.537 4.350 0.030 0.000 0.275 49 E C 0.774 177.245 176.600 -0.216 0.000 1.113 49 E CA -0.076 56.264 56.400 -0.100 0.000 0.878 49 E CB 1.079 30.716 29.700 -0.105 0.000 1.070 49 E HN 0.636 nan 8.360 nan 0.000 0.399 50 Q N 1.856 121.535 119.800 -0.201 0.000 2.096 50 Q HA -0.153 4.205 4.340 0.030 0.000 0.204 50 Q C -0.740 175.098 176.000 -0.270 0.000 0.982 50 Q CA 1.527 57.177 55.803 -0.254 0.000 0.850 50 Q CB -0.700 28.010 28.738 -0.046 0.000 0.901 50 Q HN 0.330 nan 8.270 nan 0.000 0.422 51 P HA -0.160 nan 4.420 nan 0.000 0.216 51 P C 0.919 177.969 177.300 -0.417 0.000 1.153 51 P CA 1.272 64.179 63.100 -0.322 0.000 0.848 51 P CB 0.079 31.619 31.700 -0.266 0.000 0.787 52 Q N -1.010 118.477 119.800 -0.520 0.000 2.079 52 Q HA -0.119 4.238 4.340 0.030 0.000 0.200 52 Q C 2.039 177.789 176.000 -0.418 0.000 0.974 52 Q CA 1.038 56.499 55.803 -0.570 0.000 0.840 52 Q CB -1.285 26.809 28.738 -1.072 0.000 0.898 52 Q HN 0.133 nan 8.270 nan 0.000 0.430 53 L N 0.050 121.030 121.223 -0.405 0.000 2.083 53 L HA -0.160 4.198 4.340 0.030 0.000 0.209 53 L C 1.814 178.343 176.870 -0.569 0.000 1.083 53 L CA 1.962 56.410 54.840 -0.653 0.000 0.752 53 L CB -0.936 40.537 42.059 -0.977 0.000 0.899 53 L HN 0.185 nan 8.230 nan 0.000 0.433 54 T N -0.995 113.353 114.554 -0.343 0.000 2.684 54 T HA -0.171 4.197 4.350 0.030 0.000 0.267 54 T C 1.945 176.464 174.700 -0.301 0.000 1.036 54 T CA 1.804 63.826 62.100 -0.130 0.000 1.148 54 T CB -0.385 68.259 68.868 -0.373 0.000 0.863 54 T HN 0.235 nan 8.240 nan 0.000 0.436 55 V N 1.688 121.359 119.914 -0.405 0.000 2.358 55 V HA -0.132 4.005 4.120 0.030 0.000 0.246 55 V C 2.900 178.946 176.094 -0.080 0.000 1.047 55 V CA 1.579 63.781 62.300 -0.164 0.000 1.035 55 V CB -1.292 30.575 31.823 0.074 0.000 0.658 55 V HN 0.519 nan 8.190 nan 0.000 0.452 56 A N 0.293 122.926 122.820 -0.312 0.000 1.883 56 A HA -0.336 4.002 4.320 0.030 0.000 0.217 56 A C 2.055 179.422 177.584 -0.361 0.000 1.186 56 A CA 2.402 54.164 52.037 -0.459 0.000 0.624 56 A CB -0.783 17.444 19.000 -1.287 0.000 0.822 56 A HN 0.596 nan 8.150 nan 0.000 0.444 57 D N -1.226 119.017 120.400 -0.261 0.000 2.144 57 D HA -0.166 4.492 4.640 0.030 0.000 0.199 57 D C 2.118 178.294 176.300 -0.207 0.000 0.984 57 D CA 1.329 55.169 54.000 -0.267 0.000 0.834 57 D CB -0.040 40.884 40.800 0.206 0.000 0.955 57 D HN 0.269 nan 8.370 nan 0.000 0.465 58 R N 0.297 120.791 120.500 -0.010 0.000 2.075 58 R HA 0.044 4.402 4.340 0.030 0.000 0.232 58 R C 2.248 178.508 176.300 -0.068 0.000 1.126 58 R CA 1.118 57.240 56.100 0.036 0.000 0.963 58 R CB -0.760 29.718 30.300 0.298 0.000 0.858 58 R HN 0.303 nan 8.270 nan 0.000 0.435 59 I N 0.258 120.806 120.570 -0.038 0.000 2.163 59 I HA -0.306 3.882 4.170 0.030 0.000 0.243 59 I C 2.667 178.725 176.117 -0.098 0.000 1.085 59 I CA 1.649 62.954 61.300 0.009 0.000 1.347 59 I CB -0.397 37.675 38.000 0.120 0.000 1.044 59 I HN 0.256 nan 8.210 nan 0.000 0.408 60 R N 1.308 121.634 120.500 -0.291 0.000 2.083 60 R HA -0.205 4.153 4.340 0.030 0.000 0.237 60 R C 2.471 178.480 176.300 -0.484 0.000 1.137 60 R CA 1.742 57.563 56.100 -0.464 0.000 0.951 60 R CB -0.179 29.619 30.300 -0.837 0.000 0.851 60 R HN 0.286 nan 8.270 nan 0.000 0.434 61 R N -0.181 119.991 120.500 -0.547 0.000 2.073 61 R HA -0.075 4.283 4.340 0.030 0.000 0.234 61 R C 2.379 178.132 176.300 -0.913 0.000 1.134 61 R CA 1.577 57.175 56.100 -0.837 0.000 0.952 61 R CB -0.374 29.551 30.300 -0.626 0.000 0.850 61 R HN 0.113 nan 8.270 nan 0.000 0.433 62 V N 0.839 120.507 119.914 -0.410 0.000 2.343 62 V HA -0.260 3.878 4.120 0.030 0.000 0.247 62 V C 1.936 177.977 176.094 -0.088 0.000 1.051 62 V CA 1.802 63.985 62.300 -0.195 0.000 1.036 62 V CB -0.546 31.238 31.823 -0.064 0.000 0.654 62 V HN 0.231 nan 8.190 nan 0.000 0.451 63 F N 0.242 120.083 119.950 -0.182 0.000 2.075 63 F HA -0.200 4.344 4.527 0.028 0.000 0.297 63 F C 2.120 177.906 175.800 -0.022 0.000 1.113 63 F CA 1.810 59.773 58.000 -0.061 0.000 1.218 63 F CB -0.121 38.830 39.000 -0.081 0.000 0.984 63 F HN 0.015 nan 8.300 nan 0.000 0.472 64 L N -0.876 120.418 121.223 0.118 0.000 2.046 64 L HA -0.270 4.088 4.340 0.030 0.000 0.208 64 L C 2.413 179.410 176.870 0.211 0.000 1.077 64 L CA 1.547 56.433 54.840 0.077 0.000 0.747 64 L CB -1.072 40.827 42.059 -0.268 0.000 0.896 64 L HN 0.267 nan 8.230 nan 0.000 0.432 65 Y N -0.363 119.960 120.300 0.037 0.000 2.181 65 Y HA -0.203 4.364 4.550 0.028 0.000 0.288 65 Y C 2.775 178.658 175.900 -0.028 0.000 1.146 65 Y CA 0.017 58.122 58.100 0.008 0.000 1.164 65 Y CB -0.050 38.395 38.460 -0.025 0.000 0.982 65 Y HN 0.175 nan 8.280 nan 0.000 0.515 66 E N -0.177 120.071 120.200 0.080 0.000 2.072 66 E HA -0.238 4.130 4.350 0.030 0.000 0.191 66 E C 1.848 178.404 176.600 -0.072 0.000 0.985 66 E CA 0.780 57.128 56.400 -0.086 0.000 0.801 66 E CB -0.660 28.983 29.700 -0.095 0.000 0.750 66 E HN 0.601 nan 8.360 nan 0.000 0.452 67 W N 2.369 123.612 121.300 -0.095 0.000 2.335 67 W HA -0.175 4.502 4.660 0.028 0.000 0.311 67 W C 1.441 177.994 176.519 0.056 0.000 1.213 67 W CA 1.551 58.916 57.345 0.034 0.000 1.274 67 W CB -0.515 28.986 29.460 0.068 0.000 1.148 67 W HN 0.146 nan 8.180 nan 0.000 0.498 68 N N 0.341 119.247 118.700 0.343 0.000 2.205 68 N HA -0.240 4.518 4.740 0.030 0.000 0.186 68 N C 1.915 177.430 175.510 0.008 0.000 1.015 68 N CA 1.462 54.647 53.050 0.225 0.000 0.862 68 N CB -0.438 38.173 38.487 0.206 0.000 0.986 68 N HN 0.152 nan 8.380 nan 0.000 0.429 69 K N 0.953 121.257 120.400 -0.159 0.000 2.057 69 K HA -0.135 4.203 4.320 0.030 0.000 0.207 69 K C 1.419 177.765 176.600 -0.424 0.000 1.049 69 K CA 1.260 57.335 56.287 -0.354 0.000 0.931 69 K CB -0.092 32.055 32.500 -0.589 0.000 0.714 69 K HN 0.149 nan 8.250 nan 0.000 0.440 70 F N 0.701 120.444 119.950 -0.346 0.000 2.187 70 F HA -0.109 4.436 4.527 0.030 0.000 0.295 70 F C 2.700 178.302 175.800 -0.330 0.000 1.091 70 F CA 0.954 58.619 58.000 -0.558 0.000 1.308 70 F CB -0.104 38.231 39.000 -1.109 0.000 1.030 70 F HN 0.154 nan 8.300 nan 0.000 0.487 71 S N -0.236 115.437 115.700 -0.044 0.000 2.489 71 S HA -0.058 4.430 4.470 0.030 0.000 0.228 71 S C 0.875 175.525 174.600 0.082 0.000 0.995 71 S CA 0.245 58.485 58.200 0.067 0.000 0.934 71 S CB -0.470 62.870 63.200 0.233 0.000 0.771 71 S HN 0.367 nan 8.310 nan 0.000 0.522 72 K N 1.106 121.532 120.400 0.043 0.000 3.071 72 K HA -0.215 4.123 4.320 0.030 0.000 0.265 72 K C -0.201 176.439 176.600 0.066 0.000 1.060 72 K CA 1.058 57.364 56.287 0.032 0.000 0.767 72 K CB -1.962 30.551 32.500 0.020 0.000 1.241 72 K HN 0.950 nan 8.250 nan 0.000 0.486 73 Q N -1.866 117.998 119.800 0.107 0.000 2.687 73 Q HA 0.388 4.746 4.340 0.030 0.000 0.295 73 Q C -1.266 174.837 176.000 0.171 0.000 0.920 73 Q CA -1.248 54.629 55.803 0.123 0.000 0.766 73 Q CB 1.033 29.849 28.738 0.130 0.000 1.467 73 Q HN 0.034 nan 8.270 nan 0.000 0.415 74 E N 0.942 121.239 120.200 0.161 0.000 1.856 74 E HA 0.237 4.605 4.350 0.030 0.000 0.263 74 E C -1.040 175.709 176.600 0.249 0.000 1.137 74 E CA 0.038 56.561 56.400 0.204 0.000 1.007 74 E CB 0.198 29.997 29.700 0.165 0.000 1.117 74 E HN 0.524 nan 8.360 nan 0.000 0.438 75 S N 4.272 120.163 115.700 0.318 0.000 2.552 75 S HA 0.034 4.522 4.470 0.030 0.000 0.289 75 S C 0.169 174.976 174.600 0.345 0.000 1.304 75 S CA -0.272 58.126 58.200 0.331 0.000 1.063 75 S CB 0.387 63.839 63.200 0.420 0.000 0.848 75 S HN 0.341 nan 8.310 nan 0.000 0.499 76 K N 2.369 122.927 120.400 0.263 0.000 2.295 76 K HA 0.419 4.756 4.320 0.030 0.000 0.270 76 K C -0.225 176.617 176.600 0.404 0.000 1.011 76 K CA 0.064 56.496 56.287 0.242 0.000 0.953 76 K CB 0.236 32.871 32.500 0.225 0.000 0.956 76 K HN 0.598 nan 8.250 nan 0.000 0.477 77 F N -0.527 119.601 119.950 0.297 0.000 2.713 77 F HA 0.639 5.184 4.527 0.031 0.000 0.311 77 F C -1.588 174.353 175.800 0.236 0.000 1.141 77 F CA -1.650 56.495 58.000 0.241 0.000 0.939 77 F CB 1.112 40.165 39.000 0.089 0.000 1.325 77 F HN 0.288 nan 8.300 nan 0.000 0.453 78 F N 2.494 122.601 119.950 0.261 0.000 2.671 78 F HA 0.726 5.273 4.527 0.032 0.000 0.332 78 F C -1.980 173.969 175.800 0.247 0.000 1.189 78 F CA -0.781 57.310 58.000 0.152 0.000 0.988 78 F CB 1.667 40.588 39.000 -0.132 0.000 1.258 78 F HN 0.525 nan 8.300 nan 0.000 0.471 79 V N 5.903 125.824 119.914 0.011 0.000 2.448 79 V HA 0.470 4.608 4.120 0.030 0.000 0.295 79 V C -0.768 175.406 176.094 0.133 0.000 1.025 79 V CA -0.600 61.791 62.300 0.151 0.000 0.859 79 V CB 1.676 33.590 31.823 0.152 0.000 0.988 79 V HN 0.746 nan 8.190 nan 0.000 0.431 80 Q N 3.845 123.793 119.800 0.245 0.000 2.330 80 Q HA 0.518 4.876 4.340 0.030 0.000 0.269 80 Q C -1.600 174.614 176.000 0.356 0.000 1.022 80 Q CA -0.550 55.390 55.803 0.228 0.000 0.796 80 Q CB 1.970 30.829 28.738 0.202 0.000 1.271 80 Q HN 0.750 nan 8.270 nan 0.000 0.450 81 F N 3.405 123.448 119.950 0.155 0.000 2.411 81 F HA 0.420 4.966 4.527 0.032 0.000 0.350 81 F C -0.424 175.372 175.800 -0.006 0.000 1.114 81 F CA -0.221 57.857 58.000 0.130 0.000 1.135 81 F CB 0.813 39.937 39.000 0.207 0.000 1.120 81 F HN 0.568 nan 8.300 nan 0.000 0.495 82 E N 4.443 124.328 120.200 -0.525 0.000 2.369 82 E HA 0.211 4.579 4.350 0.030 0.000 0.270 82 E C -1.481 174.661 176.600 -0.763 0.000 0.909 82 E CA -1.320 54.710 56.400 -0.617 0.000 0.775 82 E CB 2.441 31.860 29.700 -0.469 0.000 1.270 82 E HN 0.430 nan 8.360 nan 0.000 0.445 83 K N 1.439 121.474 120.400 -0.609 0.000 2.300 83 K HA 0.352 4.690 4.320 0.030 0.000 0.264 83 K C -0.186 176.171 176.600 -0.405 0.000 1.083 83 K CA -0.285 55.532 56.287 -0.784 0.000 0.958 83 K CB 0.483 32.526 32.500 -0.760 0.000 1.318 83 K HN 0.651 nan 8.250 nan 0.000 0.448 84 G N 0.789 109.487 108.800 -0.170 0.000 2.563 84 G HA2 0.011 3.989 3.960 0.030 0.000 0.283 84 G HA3 0.011 3.989 3.960 0.030 0.000 0.283 84 G C 0.845 175.701 174.900 -0.073 0.000 1.309 84 G CA -0.373 44.760 45.100 0.055 0.000 1.022 84 G HN 0.651 nan 8.290 nan 0.000 0.501 85 S N -1.080 114.600 115.700 -0.033 0.000 2.402 85 S HA -0.062 4.426 4.470 0.030 0.000 0.229 85 S C 1.589 176.130 174.600 -0.099 0.000 1.021 85 S CA 1.696 59.857 58.200 -0.065 0.000 0.974 85 S CB -0.013 63.165 63.200 -0.037 0.000 0.800 85 S HN 0.522 nan 8.310 nan 0.000 0.484 86 E N -0.663 119.469 120.200 -0.113 0.000 2.364 86 E HA 0.390 4.758 4.350 0.030 0.000 0.203 86 E C -0.720 175.575 176.600 -0.509 0.000 0.888 86 E CA 0.317 56.519 56.400 -0.330 0.000 0.989 86 E CB 0.477 29.948 29.700 -0.381 0.000 0.985 86 E HN 0.643 nan 8.360 nan 0.000 0.499 87 Y N -1.556 118.808 120.300 0.106 0.000 2.562 87 Y HA 0.442 5.009 4.550 0.028 0.000 0.345 87 Y C -0.775 175.288 175.900 0.272 0.000 1.045 87 Y CA -1.315 56.922 58.100 0.228 0.000 1.028 87 Y CB 1.074 39.660 38.460 0.209 0.000 1.297 87 Y HN -0.238 nan 8.280 nan 0.000 0.463 88 F N 3.731 123.958 119.950 0.462 0.000 2.443 88 F HA 0.314 4.863 4.527 0.036 0.000 0.353 88 F C 0.607 176.679 175.800 0.453 0.000 1.101 88 F CA 0.271 58.432 58.000 0.269 0.000 1.226 88 F CB 0.472 39.643 39.000 0.285 0.000 1.140 88 F HN 0.476 nan 8.300 nan 0.000 0.557 89 H N 2.096 121.412 119.070 0.411 0.000 3.017 89 H HA 0.563 5.136 4.556 0.030 0.000 0.346 89 H C -1.950 173.626 175.328 0.412 0.000 1.286 89 H CA -1.329 54.938 56.048 0.365 0.000 1.120 89 H CB 1.070 30.929 29.762 0.162 0.000 1.860 89 H HN 0.526 nan 8.280 nan 0.000 0.542 90 L N 2.098 123.531 121.223 0.350 0.000 2.313 90 L HA 0.287 4.645 4.340 0.030 0.000 0.283 90 L C -0.042 176.918 176.870 0.150 0.000 1.013 90 L CA -0.675 54.329 54.840 0.274 0.000 0.816 90 L CB 1.453 43.607 42.059 0.158 0.000 1.236 90 L HN 0.522 nan 8.230 nan 0.000 0.419 91 H N 2.530 121.729 119.070 0.215 0.000 2.761 91 H HA 0.189 4.763 4.556 0.030 0.000 0.284 91 H C -0.586 174.822 175.328 0.133 0.000 1.105 91 H CA -0.258 55.917 56.048 0.213 0.000 1.352 91 H CB 0.865 30.782 29.762 0.259 0.000 1.423 91 H HN 0.480 nan 8.280 nan 0.000 0.464 92 T N 6.191 120.794 114.554 0.081 0.000 2.832 92 T HA 0.269 4.636 4.350 0.030 0.000 0.313 92 T C 0.776 175.488 174.700 0.021 0.000 1.035 92 T CA -0.581 61.475 62.100 -0.074 0.000 0.950 92 T CB 0.316 68.888 68.868 -0.494 0.000 0.984 92 T HN 0.317 nan 8.240 nan 0.000 0.486 93 L N 4.091 125.393 121.223 0.131 0.000 2.257 93 L HA 0.606 4.964 4.340 0.030 0.000 0.290 93 L C -0.433 176.575 176.870 0.229 0.000 1.044 93 L CA -0.810 54.125 54.840 0.158 0.000 0.810 93 L CB 1.075 43.165 42.059 0.053 0.000 1.193 93 L HN 0.332 nan 8.230 nan 0.000 0.425 94 V N 2.651 122.694 119.914 0.214 0.000 2.656 94 V HA 0.224 4.362 4.120 0.030 0.000 0.307 94 V C -0.057 176.195 176.094 0.262 0.000 1.051 94 V CA -0.995 61.359 62.300 0.089 0.000 0.893 94 V CB 2.012 33.347 31.823 -0.812 0.000 0.999 94 V HN 0.822 nan 8.190 nan 0.000 0.426 95 E N 1.467 121.775 120.200 0.180 0.000 2.436 95 E HA 0.013 4.381 4.350 0.030 0.000 0.262 95 E C 0.935 177.572 176.600 0.060 0.000 1.063 95 E CA 0.384 56.645 56.400 -0.233 0.000 0.944 95 E CB 0.750 30.258 29.700 -0.322 0.000 0.950 95 E HN 0.845 nan 8.360 nan 0.000 0.444 96 T N -0.087 114.365 114.554 -0.169 0.000 3.055 96 T HA -0.041 4.327 4.350 0.030 0.000 0.265 96 T C 0.632 175.413 174.700 0.134 0.000 1.111 96 T CA 0.185 62.223 62.100 -0.103 0.000 1.118 96 T CB -0.220 68.364 68.868 -0.474 0.000 0.909 96 T HN 0.350 nan 8.240 nan 0.000 0.501 97 S N 1.581 117.331 115.700 0.084 0.000 2.784 97 S HA 0.370 4.858 4.470 0.030 0.000 0.322 97 S C 1.665 176.373 174.600 0.181 0.000 1.234 97 S CA 0.421 58.687 58.200 0.109 0.000 1.064 97 S CB -0.348 62.901 63.200 0.083 0.000 0.787 97 S HN 1.046 nan 8.310 nan 0.000 0.506 98 G N 2.443 111.325 108.800 0.137 0.000 2.184 98 G HA2 -0.218 3.760 3.960 0.030 0.000 0.264 98 G HA3 -0.218 3.760 3.960 0.030 0.000 0.264 98 G C 0.029 175.018 174.900 0.149 0.000 0.975 98 G CA -0.017 45.162 45.100 0.132 0.000 0.642 98 G HN 0.633 nan 8.290 nan 0.000 0.536 99 I N 2.334 123.023 120.570 0.198 0.000 2.420 99 I HA 0.386 4.574 4.170 0.030 0.000 0.282 99 I C 0.893 177.135 176.117 0.209 0.000 1.019 99 I CA -0.700 60.712 61.300 0.187 0.000 1.130 99 I CB 0.874 38.992 38.000 0.197 0.000 1.262 99 I HN 0.348 nan 8.210 nan 0.000 0.454 100 S N 3.401 119.143 115.700 0.071 0.000 2.585 100 S HA 0.123 4.610 4.470 0.030 0.000 0.273 100 S C 1.341 175.952 174.600 0.018 0.000 1.339 100 S CA -0.094 58.143 58.200 0.062 0.000 1.028 100 S CB 1.651 64.845 63.200 -0.009 0.000 0.906 100 S HN 0.611 nan 8.310 nan 0.000 0.528 101 S N 2.090 117.847 115.700 0.096 0.000 2.383 101 S HA -0.187 4.301 4.470 0.030 0.000 0.229 101 S C 1.932 176.456 174.600 -0.127 0.000 1.030 101 S CA 1.763 59.971 58.200 0.014 0.000 1.002 101 S CB -0.864 62.405 63.200 0.115 0.000 0.829 101 S HN 0.842 nan 8.310 nan 0.000 0.467 102 M N -0.088 119.444 119.600 -0.115 0.000 2.394 102 M HA 0.080 4.578 4.480 0.030 0.000 0.264 102 M C 1.294 177.441 176.300 -0.255 0.000 1.073 102 M CA 1.386 56.594 55.300 -0.152 0.000 1.111 102 M CB -0.182 32.353 32.600 -0.109 0.000 1.401 102 M HN 0.147 nan 8.290 nan 0.000 0.448 103 V N 0.365 120.060 119.914 -0.365 0.000 3.590 103 V HA -0.044 4.094 4.120 0.030 0.000 0.265 103 V C 2.202 177.810 176.094 -0.810 0.000 1.239 103 V CA 0.265 62.178 62.300 -0.645 0.000 1.117 103 V CB -0.262 31.045 31.823 -0.860 0.000 0.818 103 V HN 0.471 nan 8.190 nan 0.000 0.451 104 L N 2.319 123.205 121.223 -0.563 0.000 2.021 104 L HA -0.128 4.230 4.340 0.030 0.000 0.215 104 L C 2.368 179.014 176.870 -0.372 0.000 1.074 104 L CA 2.677 57.218 54.840 -0.497 0.000 0.760 104 L CB -1.237 40.494 42.059 -0.548 0.000 0.889 104 L HN 0.292 nan 8.230 nan 0.000 0.433 105 G N -1.087 107.532 108.800 -0.302 0.000 2.476 105 G HA2 -0.316 3.662 3.960 0.030 0.000 0.218 105 G HA3 -0.316 3.662 3.960 0.030 0.000 0.218 105 G C 1.777 176.550 174.900 -0.211 0.000 1.164 105 G CA 0.990 45.964 45.100 -0.209 0.000 0.768 105 G HN 0.420 nan 8.290 nan 0.000 0.560 106 R N -0.861 119.469 120.500 -0.282 0.000 2.081 106 R HA -0.029 4.329 4.340 0.030 0.000 0.235 106 R C 2.419 178.596 176.300 -0.206 0.000 1.131 106 R CA 1.402 57.359 56.100 -0.237 0.000 0.960 106 R CB -0.462 29.668 30.300 -0.284 0.000 0.856 106 R HN 0.582 nan 8.270 nan 0.000 0.436 107 Y N -0.340 119.636 120.300 -0.539 0.000 2.145 107 Y HA -0.229 4.340 4.550 0.030 0.000 0.286 107 Y C 2.443 178.058 175.900 -0.475 0.000 1.145 107 Y CA 0.503 58.069 58.100 -0.890 0.000 1.148 107 Y CB -0.052 37.666 38.460 -1.236 0.000 0.981 107 Y HN -0.119 nan 8.280 nan 0.000 0.507 108 V N -0.841 118.984 119.914 -0.150 0.000 2.407 108 V HA -0.306 3.832 4.120 0.030 0.000 0.248 108 V C 2.433 178.488 176.094 -0.064 0.000 1.055 108 V CA 1.965 64.225 62.300 -0.067 0.000 1.049 108 V CB -0.657 31.175 31.823 0.015 0.000 0.662 108 V HN 0.362 nan 8.190 nan 0.000 0.455 109 S N -0.710 114.945 115.700 -0.074 0.000 2.368 109 S HA -0.265 4.223 4.470 0.030 0.000 0.225 109 S C 2.030 176.624 174.600 -0.010 0.000 1.030 109 S CA 1.853 60.023 58.200 -0.051 0.000 0.999 109 S CB -0.173 62.996 63.200 -0.052 0.000 0.844 109 S HN 0.716 nan 8.310 nan 0.000 0.459 110 Q N 0.079 119.887 119.800 0.013 0.000 2.119 110 Q HA 0.030 4.388 4.340 0.030 0.000 0.201 110 Q C 2.168 178.217 176.000 0.083 0.000 0.972 110 Q CA 1.472 57.326 55.803 0.085 0.000 0.847 110 Q CB -0.223 28.635 28.738 0.200 0.000 0.903 110 Q HN 0.596 nan 8.270 nan 0.000 0.433 111 I N 0.361 120.958 120.570 0.045 0.000 2.226 111 I HA -0.281 3.907 4.170 0.030 0.000 0.245 111 I C 2.615 178.741 176.117 0.015 0.000 1.100 111 I CA 1.041 62.329 61.300 -0.020 0.000 1.374 111 I CB -0.305 37.553 38.000 -0.236 0.000 1.057 111 I HN 0.168 nan 8.210 nan 0.000 0.413 112 R N 1.418 121.915 120.500 -0.006 0.000 2.091 112 R HA -0.206 4.152 4.340 0.030 0.000 0.238 112 R C 2.381 178.765 176.300 0.140 0.000 1.136 112 R CA 1.752 57.846 56.100 -0.010 0.000 0.959 112 R CB -0.267 29.948 30.300 -0.142 0.000 0.856 112 R HN 0.356 nan 8.270 nan 0.000 0.437 113 A N 0.482 123.366 122.820 0.107 0.000 1.902 113 A HA -0.250 4.088 4.320 0.030 0.000 0.217 113 A C 2.070 179.733 177.584 0.131 0.000 1.181 113 A CA 1.671 53.784 52.037 0.128 0.000 0.623 113 A CB -0.594 18.457 19.000 0.086 0.000 0.818 113 A HN 0.490 nan 8.150 nan 0.000 0.443 114 Q N -0.052 119.808 119.800 0.099 0.000 2.119 114 Q HA -0.050 4.308 4.340 0.030 0.000 0.201 114 Q C 1.820 177.886 176.000 0.110 0.000 0.972 114 Q CA 1.578 57.426 55.803 0.075 0.000 0.847 114 Q CB -0.504 28.255 28.738 0.035 0.000 0.903 114 Q HN 0.656 nan 8.270 nan 0.000 0.433 115 L N -0.840 120.492 121.223 0.183 0.000 2.017 115 L HA -0.185 4.173 4.340 0.030 0.000 0.208 115 L C 2.284 179.354 176.870 0.333 0.000 1.073 115 L CA 1.055 56.057 54.840 0.270 0.000 0.745 115 L CB -0.592 41.752 42.059 0.475 0.000 0.894 115 L HN 0.133 nan 8.230 nan 0.000 0.432 116 V N -0.097 120.079 119.914 0.436 0.000 2.332 116 V HA -0.312 3.826 4.120 0.030 0.000 0.248 116 V C 2.482 178.708 176.094 0.220 0.000 1.055 116 V CA 1.831 64.381 62.300 0.416 0.000 1.038 116 V CB -0.535 31.486 31.823 0.330 0.000 0.651 116 V HN 0.427 nan 8.190 nan 0.000 0.450 117 K N -0.556 119.926 120.400 0.137 0.000 2.062 117 K HA -0.074 4.264 4.320 0.030 0.000 0.205 117 K C 2.047 178.654 176.600 0.012 0.000 1.051 117 K CA 1.297 57.624 56.287 0.066 0.000 0.941 117 K CB -0.234 32.295 32.500 0.048 0.000 0.719 117 K HN 0.333 nan 8.250 nan 0.000 0.440 118 V N 0.619 120.524 119.914 -0.015 0.000 2.379 118 V HA -0.138 3.999 4.120 0.030 0.000 0.243 118 V C 2.103 178.091 176.094 -0.177 0.000 1.035 118 V CA 1.241 63.491 62.300 -0.083 0.000 1.035 118 V CB 0.105 31.884 31.823 -0.072 0.000 0.673 118 V HN 0.035 nan 8.190 nan 0.000 0.457 119 V N -1.481 118.273 119.914 -0.266 0.000 2.725 119 V HA 0.063 4.200 4.120 0.030 0.000 0.247 119 V C 1.457 177.179 176.094 -0.620 0.000 1.058 119 V CA 1.299 63.283 62.300 -0.527 0.000 1.080 119 V CB -0.454 30.879 31.823 -0.817 0.000 0.713 119 V HN 0.511 nan 8.190 nan 0.000 0.465 120 F N -0.105 119.901 119.950 0.094 0.000 2.708 120 F HA 0.352 4.897 4.527 0.030 0.000 0.300 120 F C 1.008 176.794 175.800 -0.024 0.000 1.118 120 F CA -0.425 57.572 58.000 -0.005 0.000 1.307 120 F CB -0.325 38.609 39.000 -0.109 0.000 0.986 120 F HN 0.053 nan 8.300 nan 0.000 0.522 121 Q N 0.233 120.086 119.800 0.088 0.000 2.437 121 Q HA -0.280 4.078 4.340 0.030 0.000 0.274 121 Q C 1.470 177.506 176.000 0.060 0.000 1.165 121 Q CA 0.733 56.571 55.803 0.059 0.000 0.925 121 Q CB -1.954 26.823 28.738 0.065 0.000 1.327 121 Q HN 0.816 nan 8.270 nan 0.000 0.505 122 G N -1.043 107.807 108.800 0.083 0.000 2.179 122 G HA2 -0.286 3.692 3.960 0.030 0.000 0.260 122 G HA3 -0.286 3.692 3.960 0.030 0.000 0.260 122 G C 0.136 175.070 174.900 0.058 0.000 0.977 122 G CA 0.120 45.263 45.100 0.072 0.000 0.641 122 G HN 0.390 nan 8.290 nan 0.000 0.533 123 I N 1.542 122.144 120.570 0.054 0.000 2.371 123 I HA 0.282 4.470 4.170 0.030 0.000 0.290 123 I C 0.369 176.447 176.117 -0.065 0.000 1.028 123 I CA -0.897 60.394 61.300 -0.015 0.000 1.345 123 I CB 1.092 39.057 38.000 -0.058 0.000 1.407 123 I HN 0.054 nan 8.210 nan 0.000 0.501 124 E N 7.859 128.009 120.200 -0.083 0.000 2.257 124 E HA 0.235 4.602 4.350 0.030 0.000 0.278 124 E C -2.204 174.207 176.600 -0.315 0.000 1.049 124 E CA -1.694 54.629 56.400 -0.129 0.000 0.876 124 E CB 0.495 30.171 29.700 -0.040 0.000 1.035 124 E HN 0.252 nan 8.360 nan 0.000 0.419 125 P HA 0.016 nan 4.420 nan 0.000 0.267 125 P C -0.169 176.834 177.300 -0.494 0.000 1.205 125 P CA -0.017 62.590 63.100 -0.821 0.000 0.765 125 P CB 0.500 31.214 31.700 -1.643 0.000 0.828 126 Q N 3.025 122.639 119.800 -0.311 0.000 3.122 126 Q HA 0.290 4.647 4.340 0.030 0.000 0.360 126 Q C -0.152 175.793 176.000 -0.092 0.000 1.300 126 Q CA 0.238 55.953 55.803 -0.146 0.000 0.982 126 Q CB -0.362 28.326 28.738 -0.083 0.000 1.534 126 Q HN 0.521 nan 8.270 nan 0.000 0.474 127 I N 1.159 121.633 120.570 -0.160 0.000 2.466 127 I HA 0.229 4.417 4.170 0.030 0.000 0.289 127 I C -0.156 175.955 176.117 -0.010 0.000 1.026 127 I CA -0.986 60.252 61.300 -0.105 0.000 1.078 127 I CB 1.783 39.620 38.000 -0.272 0.000 1.249 127 I HN 0.021 nan 8.210 nan 0.000 0.429 128 N N 5.485 124.189 118.700 0.006 0.000 2.458 128 N HA 0.002 4.760 4.740 0.030 0.000 0.258 128 N C -0.245 175.275 175.510 0.018 0.000 1.219 128 N CA 0.351 53.422 53.050 0.034 0.000 0.902 128 N CB 0.324 38.835 38.487 0.040 0.000 1.076 128 N HN 0.542 nan 8.380 nan 0.000 0.455 129 D N 0.785 121.216 120.400 0.051 0.000 2.704 129 D HA -0.198 4.460 4.640 0.030 0.000 0.232 129 D C 1.161 177.454 176.300 -0.010 0.000 1.183 129 D CA 0.246 54.247 54.000 0.001 0.000 0.647 129 D CB -0.609 40.176 40.800 -0.026 0.000 1.013 129 D HN 0.745 nan 8.370 nan 0.000 0.415 130 W N -0.824 120.400 121.300 -0.126 0.000 2.465 130 W HA 0.067 4.747 4.660 0.032 0.000 0.268 130 W C -0.156 176.333 176.519 -0.051 0.000 1.242 130 W CA 0.292 57.552 57.345 -0.142 0.000 1.248 130 W CB -0.108 29.252 29.460 -0.166 0.000 1.118 130 W HN 0.003 nan 8.180 nan 0.000 0.587 131 V N 2.342 121.922 119.914 -0.557 0.000 2.357 131 V HA 0.644 4.782 4.120 0.030 0.000 0.281 131 V C -0.045 175.917 176.094 -0.220 0.000 1.015 131 V CA -0.739 61.290 62.300 -0.451 0.000 0.827 131 V CB 0.410 31.830 31.823 -0.672 0.000 1.018 131 V HN 0.141 nan 8.190 nan 0.000 0.432 132 A N 6.011 128.765 122.820 -0.111 0.000 2.330 132 A HA 0.863 5.201 4.320 0.030 0.000 0.313 132 A C -0.620 176.959 177.584 -0.009 0.000 1.124 132 A CA -0.551 51.451 52.037 -0.059 0.000 0.774 132 A CB 0.895 19.863 19.000 -0.053 0.000 1.198 132 A HN 0.740 nan 8.150 nan 0.000 0.465 133 I N 2.191 122.763 120.570 0.004 0.000 2.441 133 I HA 0.145 4.333 4.170 0.030 0.000 0.287 133 I C 0.523 176.660 176.117 0.034 0.000 1.049 133 I CA 0.036 61.357 61.300 0.036 0.000 1.381 133 I CB 1.387 39.393 38.000 0.010 0.000 1.409 133 I HN 0.597 nan 8.210 nan 0.000 0.523 134 T N 6.943 121.534 114.554 0.061 0.000 2.834 134 T HA 0.157 4.525 4.350 0.030 0.000 0.298 134 T C 0.187 174.916 174.700 0.048 0.000 0.966 134 T CA -0.464 61.670 62.100 0.056 0.000 1.141 134 T CB 0.257 69.170 68.868 0.074 0.000 0.905 134 T HN 0.354 nan 8.240 nan 0.000 0.535 135 K N 2.439 122.859 120.400 0.033 0.000 2.211 135 K HA 0.426 4.763 4.320 0.030 0.000 0.237 135 K C 1.218 177.833 176.600 0.025 0.000 1.002 135 K CA -0.888 55.416 56.287 0.027 0.000 0.885 135 K CB 1.249 33.758 32.500 0.014 0.000 1.136 135 K HN 0.202 nan 8.250 nan 0.000 0.448 136 V N 0.404 120.332 119.914 0.023 0.000 2.515 136 V HA -0.199 3.939 4.120 0.030 0.000 0.250 136 V C 0.746 176.849 176.094 0.016 0.000 1.058 136 V CA 1.627 63.938 62.300 0.019 0.000 1.064 136 V CB -0.698 31.137 31.823 0.020 0.000 0.675 136 V HN 0.841 nan 8.190 nan 0.000 0.461 137 K N -0.924 119.484 120.400 0.015 0.000 2.642 137 K HA 0.325 4.663 4.320 0.030 0.000 0.290 137 K C -0.820 175.786 176.600 0.010 0.000 1.006 137 K CA -0.964 55.331 56.287 0.013 0.000 0.869 137 K CB 1.369 33.876 32.500 0.011 0.000 1.499 137 K HN -0.154 nan 8.250 nan 0.000 0.403 138 K N 0.494 120.900 120.400 0.010 0.000 2.491 138 K HA 0.036 4.373 4.320 0.030 0.000 0.279 138 K C 0.705 177.307 176.600 0.003 0.000 1.026 138 K CA 1.887 58.178 56.287 0.007 0.000 1.070 138 K CB -0.387 32.117 32.500 0.008 0.000 0.887 138 K HN 0.879 nan 8.250 nan 0.000 0.481 139 G N 2.622 111.422 108.800 -0.000 0.000 2.168 139 G HA2 -0.257 3.721 3.960 0.030 0.000 0.263 139 G HA3 -0.257 3.721 3.960 0.030 0.000 0.263 139 G C 0.369 175.267 174.900 -0.004 0.000 0.977 139 G CA 0.234 45.331 45.100 -0.004 0.000 0.659 139 G HN 0.942 nan 8.290 nan 0.000 0.533 140 G N -0.515 108.285 108.800 -0.000 0.000 2.568 140 G HA2 0.823 4.801 3.960 0.030 0.000 0.293 140 G HA3 0.823 4.801 3.960 0.030 0.000 0.293 140 G C 0.592 175.493 174.900 0.002 0.000 1.347 140 G CA 0.187 45.288 45.100 0.002 0.000 1.039 140 G HN 1.452 nan 8.290 nan 0.000 0.523 141 A N -0.413 122.412 122.820 0.008 0.000 2.386 141 A HA 0.386 4.724 4.320 0.030 0.000 0.246 141 A C 0.525 178.124 177.584 0.025 0.000 1.089 141 A CA -0.442 51.603 52.037 0.013 0.000 0.790 141 A CB 0.010 19.023 19.000 0.022 0.000 1.042 141 A HN 0.567 nan 8.150 nan 0.000 0.497 142 N N 1.172 119.891 118.700 0.032 0.000 2.483 142 N HA 0.065 4.823 4.740 0.030 0.000 0.264 142 N C -0.109 175.473 175.510 0.120 0.000 1.197 142 N CA 0.303 53.389 53.050 0.059 0.000 0.927 142 N CB 0.702 39.202 38.487 0.021 0.000 1.065 142 N HN 0.629 nan 8.380 nan 0.000 0.461 143 K N 1.372 121.839 120.400 0.112 0.000 2.298 143 K HA 0.244 4.582 4.320 0.030 0.000 0.280 143 K C -0.953 175.729 176.600 0.137 0.000 1.032 143 K CA -0.313 56.026 56.287 0.088 0.000 0.958 143 K CB 0.587 33.107 32.500 0.033 0.000 0.978 143 K HN 0.167 nan 8.250 nan 0.000 0.472 144 V N 5.693 125.648 119.914 0.069 0.000 2.444 144 V HA 0.314 4.452 4.120 0.030 0.000 0.294 144 V C -0.420 175.656 176.094 -0.030 0.000 1.022 144 V CA -0.815 61.494 62.300 0.015 0.000 0.850 144 V CB 1.430 33.241 31.823 -0.020 0.000 0.992 144 V HN 0.663 nan 8.190 nan 0.000 0.426 145 V N 1.618 121.499 119.914 -0.054 0.000 2.919 145 V HA 0.901 5.039 4.120 0.030 0.000 0.316 145 V C -0.565 175.587 176.094 0.096 0.000 1.077 145 V CA -0.802 61.457 62.300 -0.068 0.000 0.977 145 V CB 2.096 33.684 31.823 -0.392 0.000 1.039 145 V HN 0.862 nan 8.190 nan 0.000 0.441 146 D N 0.820 121.305 120.400 0.141 0.000 2.487 146 D HA 0.413 5.071 4.640 0.030 0.000 0.262 146 D C 1.297 177.772 176.300 0.291 0.000 1.130 146 D CA 0.023 54.169 54.000 0.243 0.000 1.038 146 D CB 1.224 42.123 40.800 0.166 0.000 1.142 146 D HN 0.709 nan 8.370 nan 0.000 0.575 147 S N -1.164 114.753 115.700 0.361 0.000 2.420 147 S HA -0.130 4.358 4.470 0.030 0.000 0.237 147 S C 2.088 176.746 174.600 0.098 0.000 1.023 147 S CA 0.822 59.163 58.200 0.236 0.000 0.991 147 S CB -1.334 62.090 63.200 0.374 0.000 0.792 147 S HN 0.703 nan 8.310 nan 0.000 0.488 148 G N 0.099 109.000 108.800 0.168 0.000 2.470 148 G HA2 -0.219 3.759 3.960 0.030 0.000 0.220 148 G HA3 -0.219 3.759 3.960 0.030 0.000 0.220 148 G C 1.109 175.960 174.900 -0.081 0.000 1.121 148 G CA 0.745 45.938 45.100 0.155 0.000 0.766 148 G HN 0.631 nan 8.290 nan 0.000 0.553 149 Y N 1.123 121.329 120.300 -0.156 0.000 2.274 149 Y HA -0.090 4.478 4.550 0.029 0.000 0.290 149 Y C 2.429 178.125 175.900 -0.339 0.000 1.145 149 Y CA 1.109 59.084 58.100 -0.207 0.000 1.203 149 Y CB -0.054 38.334 38.460 -0.121 0.000 0.984 149 Y HN 0.225 nan 8.280 nan 0.000 0.533 150 I N 1.255 121.586 120.570 -0.397 0.000 2.090 150 I HA -0.230 3.958 4.170 0.030 0.000 0.236 150 I C -0.409 175.262 176.117 -0.743 0.000 1.064 150 I CA 1.415 62.246 61.300 -0.781 0.000 1.324 150 I CB -1.607 35.590 38.000 -1.338 0.000 1.044 150 I HN 0.141 nan 8.210 nan 0.000 0.399 151 P HA -0.111 nan 4.420 nan 0.000 0.221 151 P C 1.284 178.177 177.300 -0.679 0.000 1.150 151 P CA 1.751 64.546 63.100 -0.509 0.000 0.800 151 P CB 0.068 31.615 31.700 -0.256 0.000 0.787 152 A N -1.296 120.930 122.820 -0.991 0.000 1.897 152 A HA -0.163 4.175 4.320 0.030 0.000 0.215 152 A C 2.173 179.500 177.584 -0.429 0.000 1.181 152 A CA 1.352 52.829 52.037 -0.933 0.000 0.620 152 A CB -1.352 17.082 19.000 -0.943 0.000 0.821 152 A HN 0.177 nan 8.150 nan 0.000 0.443 153 Y N -1.126 118.775 120.300 -0.665 0.000 2.664 153 Y HA 0.335 4.903 4.550 0.030 0.000 0.278 153 Y C 1.749 177.323 175.900 -0.544 0.000 1.130 153 Y CA 0.340 58.071 58.100 -0.616 0.000 1.260 153 Y CB 0.205 38.117 38.460 -0.914 0.000 1.369 153 Y HN 0.102 nan 8.280 nan 0.000 0.499 154 L N -0.526 120.352 121.223 -0.576 0.000 2.102 154 L HA -0.092 4.266 4.340 0.030 0.000 0.202 154 L C 2.124 178.770 176.870 -0.372 0.000 1.076 154 L CA 0.789 55.323 54.840 -0.510 0.000 0.761 154 L CB -0.570 41.267 42.059 -0.371 0.000 0.921 154 L HN 0.172 nan 8.230 nan 0.000 0.444 155 L N 0.110 121.103 121.223 -0.384 0.000 2.127 155 L HA -0.153 4.205 4.340 0.030 0.000 0.211 155 L C -0.264 176.482 176.870 -0.206 0.000 1.089 155 L CA 1.264 55.947 54.840 -0.262 0.000 0.757 155 L CB -1.777 40.125 42.059 -0.262 0.000 0.899 155 L HN 0.237 nan 8.230 nan 0.000 0.434 156 P HA -0.117 nan 4.420 nan 0.000 0.222 156 P C 0.194 177.389 177.300 -0.176 0.000 1.147 156 P CA 0.879 63.871 63.100 -0.180 0.000 0.790 156 P CB 0.032 31.622 31.700 -0.183 0.000 0.780 157 K N 0.256 120.526 120.400 -0.217 0.000 2.489 157 K HA 0.177 4.515 4.320 0.030 0.000 0.278 157 K C 0.220 176.731 176.600 -0.149 0.000 1.000 157 K CA 0.164 56.333 56.287 -0.196 0.000 1.012 157 K CB -0.013 32.349 32.500 -0.229 0.000 0.903 157 K HN -0.067 nan 8.250 nan 0.000 0.485 158 V N -0.508 119.328 119.914 -0.130 0.000 3.113 158 V HA 0.430 4.568 4.120 0.030 0.000 0.316 158 V C -0.259 175.769 176.094 -0.109 0.000 1.125 158 V CA -1.221 61.013 62.300 -0.110 0.000 1.026 158 V CB 1.626 33.395 31.823 -0.089 0.000 1.080 158 V HN 0.672 nan 8.190 nan 0.000 0.444 159 Q N 1.812 121.555 119.800 -0.096 0.000 2.394 159 Q HA 0.296 4.654 4.340 0.030 0.000 0.248 159 Q C -1.580 174.370 176.000 -0.082 0.000 0.992 159 Q CA -1.025 54.723 55.803 -0.091 0.000 0.888 159 Q CB 0.847 29.541 28.738 -0.073 0.000 1.257 159 Q HN 0.725 nan 8.270 nan 0.000 0.462 160 P HA -0.062 nan 4.420 nan 0.000 0.249 160 P C 0.585 177.797 177.300 -0.146 0.000 1.229 160 P CA 0.590 63.630 63.100 -0.099 0.000 0.788 160 P CB 0.371 32.021 31.700 -0.084 0.000 1.072 161 E N 0.217 120.327 120.200 -0.150 0.000 2.038 161 E HA -0.145 4.223 4.350 0.030 0.000 0.195 161 E C 0.590 177.062 176.600 -0.214 0.000 1.000 161 E CA 0.368 56.657 56.400 -0.185 0.000 0.803 161 E CB -0.273 29.337 29.700 -0.151 0.000 0.750 161 E HN 0.111 nan 8.360 nan 0.000 0.448 162 L N 1.642 122.760 121.223 -0.175 0.000 2.418 162 L HA -0.006 4.352 4.340 0.030 0.000 0.274 162 L C 0.605 177.382 176.870 -0.154 0.000 1.135 162 L CA 0.345 55.085 54.840 -0.168 0.000 0.870 162 L CB 1.210 43.181 42.059 -0.147 0.000 1.154 162 L HN 0.091 nan 8.230 nan 0.000 0.462 163 Q N 4.870 124.574 119.800 -0.159 0.000 2.462 163 Q HA 0.177 4.534 4.340 0.030 0.000 0.224 163 Q C -0.353 175.731 176.000 0.139 0.000 0.911 163 Q CA 0.661 56.424 55.803 -0.068 0.000 0.925 163 Q CB 0.939 29.512 28.738 -0.275 0.000 1.063 163 Q HN 0.769 nan 8.270 nan 0.000 0.572 164 W N -1.366 119.806 121.300 -0.214 0.000 2.986 164 W HA 0.514 5.196 4.660 0.038 0.000 0.345 164 W C -1.898 174.299 176.519 -0.537 0.000 1.191 164 W CA -0.305 56.777 57.345 -0.439 0.000 1.170 164 W CB 1.169 30.239 29.460 -0.650 0.000 1.438 164 W HN -0.145 nan 8.180 nan 0.000 0.567 165 A N 1.923 124.300 122.820 -0.738 0.000 2.604 165 A HA 0.846 5.184 4.320 0.030 0.000 0.295 165 A C -2.194 175.047 177.584 -0.571 0.000 1.067 165 A CA -0.635 51.085 52.037 -0.530 0.000 0.683 165 A CB 1.579 20.345 19.000 -0.391 0.000 1.281 165 A HN 0.500 nan 8.150 nan 0.000 0.407 166 W N -0.082 121.124 121.300 -0.156 0.000 3.127 166 W HA 0.709 5.385 4.660 0.028 0.000 0.330 166 W C -0.392 176.084 176.519 -0.071 0.000 1.187 166 W CA -0.347 57.016 57.345 0.031 0.000 1.198 166 W CB 2.297 31.911 29.460 0.257 0.000 1.408 166 W HN 0.959 nan 8.180 nan 0.000 0.529 167 T N 1.054 115.724 114.554 0.194 0.000 2.893 167 T HA 0.111 4.479 4.350 0.030 0.000 0.337 167 T C -0.302 174.213 174.700 -0.308 0.000 1.587 167 T CA -0.452 61.530 62.100 -0.197 0.000 1.066 167 T CB 0.872 69.758 68.868 0.031 0.000 1.414 167 T HN 0.486 nan 8.240 nan 0.000 0.488 168 N N 3.177 121.474 118.700 -0.671 0.000 2.235 168 N HA 0.218 4.976 4.740 0.030 0.000 0.231 168 N C -0.368 175.072 175.510 -0.117 0.000 1.177 168 N CA -0.298 52.562 53.050 -0.317 0.000 0.874 168 N CB -0.045 38.249 38.487 -0.322 0.000 1.097 168 N HN 0.479 nan 8.380 nan 0.000 0.518 169 L N 1.066 122.272 121.223 -0.028 0.000 2.261 169 L HA 0.254 4.612 4.340 0.030 0.000 0.289 169 L C 0.564 177.477 176.870 0.071 0.000 1.059 169 L CA -0.534 54.365 54.840 0.098 0.000 0.816 169 L CB 1.063 43.288 42.059 0.277 0.000 1.191 169 L HN -0.100 nan 8.230 nan 0.000 0.431 170 D N 1.568 121.982 120.400 0.022 0.000 2.149 170 D HA -0.262 4.396 4.640 0.030 0.000 0.194 170 D C 1.666 177.928 176.300 -0.065 0.000 1.001 170 D CA 1.494 55.489 54.000 -0.008 0.000 0.849 170 D CB 0.239 41.033 40.800 -0.011 0.000 0.939 170 D HN 0.656 nan 8.370 nan 0.000 0.449 171 E N -0.715 119.384 120.200 -0.169 0.000 2.204 171 E HA -0.180 4.188 4.350 0.030 0.000 0.195 171 E C 0.925 177.217 176.600 -0.513 0.000 0.990 171 E CA 0.837 56.998 56.400 -0.398 0.000 0.821 171 E CB 0.038 29.363 29.700 -0.625 0.000 0.750 171 E HN 0.462 nan 8.360 nan 0.000 0.477 172 Y N -0.888 119.443 120.300 0.051 0.000 2.481 172 Y HA 0.244 4.812 4.550 0.030 0.000 0.247 172 Y C 1.727 177.698 175.900 0.119 0.000 1.151 172 Y CA -0.542 57.611 58.100 0.089 0.000 1.238 172 Y CB 0.592 39.135 38.460 0.137 0.000 1.179 172 Y HN -0.131 nan 8.280 nan 0.000 0.524 173 K N 0.373 120.867 120.400 0.157 0.000 2.044 173 K HA -0.221 4.117 4.320 0.030 0.000 0.210 173 K C 1.849 178.492 176.600 0.071 0.000 1.049 173 K CA 1.769 58.119 56.287 0.105 0.000 0.927 173 K CB -0.256 32.280 32.500 0.061 0.000 0.713 173 K HN 0.233 nan 8.250 nan 0.000 0.443 174 L N 0.884 122.137 121.223 0.051 0.000 2.056 174 L HA -0.057 4.301 4.340 0.030 0.000 0.207 174 L C 2.175 179.058 176.870 0.022 0.000 1.078 174 L CA 1.723 56.575 54.840 0.019 0.000 0.749 174 L CB -0.654 41.409 42.059 0.007 0.000 0.901 174 L HN 0.119 nan 8.230 nan 0.000 0.433 175 A N -0.269 122.599 122.820 0.081 0.000 1.978 175 A HA -0.143 4.195 4.320 0.030 0.000 0.220 175 A C 2.485 180.108 177.584 0.065 0.000 1.170 175 A CA 1.738 53.829 52.037 0.090 0.000 0.636 175 A CB -1.169 17.940 19.000 0.182 0.000 0.810 175 A HN 0.614 nan 8.150 nan 0.000 0.448 176 A N -0.347 122.526 122.820 0.089 0.000 1.896 176 A HA -0.138 4.200 4.320 0.030 0.000 0.220 176 A C 1.711 179.154 177.584 -0.235 0.000 1.206 176 A CA 1.858 53.870 52.037 -0.043 0.000 0.647 176 A CB -0.481 18.449 19.000 -0.116 0.000 0.828 176 A HN 0.576 nan 8.150 nan 0.000 0.455 177 L N -1.226 119.831 121.223 -0.275 0.000 3.168 177 L HA 0.270 4.628 4.340 0.030 0.000 0.277 177 L C 0.023 176.740 176.870 -0.254 0.000 1.245 177 L CA -0.291 54.306 54.840 -0.404 0.000 1.035 177 L CB 0.108 41.808 42.059 -0.598 0.000 1.399 177 L HN 0.347 nan 8.230 nan 0.000 0.580 178 N N 0.801 119.408 118.700 -0.155 0.000 2.531 178 N HA 0.281 5.039 4.740 0.030 0.000 0.268 178 N C 0.648 176.108 175.510 -0.082 0.000 1.023 178 N CA -0.263 52.723 53.050 -0.107 0.000 0.896 178 N CB 1.911 40.355 38.487 -0.072 0.000 1.233 178 N HN 0.134 nan 8.380 nan 0.000 0.512 179 L N 2.158 123.329 121.223 -0.087 0.000 2.083 179 L HA -0.112 4.246 4.340 0.030 0.000 0.209 179 L C 2.321 179.159 176.870 -0.053 0.000 1.083 179 L CA 1.187 55.983 54.840 -0.073 0.000 0.752 179 L CB -0.105 41.909 42.059 -0.075 0.000 0.899 179 L HN 0.646 nan 8.230 nan 0.000 0.433 180 E N 0.355 120.527 120.200 -0.045 0.000 2.072 180 E HA -0.286 4.082 4.350 0.030 0.000 0.191 180 E C 2.055 178.640 176.600 -0.024 0.000 0.985 180 E CA 1.373 57.754 56.400 -0.032 0.000 0.801 180 E CB 0.173 29.856 29.700 -0.029 0.000 0.750 180 E HN 0.382 nan 8.360 nan 0.000 0.452 181 E N 0.726 120.912 120.200 -0.023 0.000 2.072 181 E HA -0.142 4.226 4.350 0.030 0.000 0.191 181 E C 2.060 178.660 176.600 -0.001 0.000 0.985 181 E CA 1.193 57.589 56.400 -0.008 0.000 0.801 181 E CB -0.011 29.688 29.700 -0.002 0.000 0.750 181 E HN 0.152 nan 8.360 nan 0.000 0.452 182 R N 0.258 120.749 120.500 -0.015 0.000 2.091 182 R HA -0.134 4.224 4.340 0.030 0.000 0.238 182 R C 2.465 178.749 176.300 -0.027 0.000 1.136 182 R CA 1.749 57.834 56.100 -0.025 0.000 0.959 182 R CB -0.306 29.961 30.300 -0.055 0.000 0.856 182 R HN 0.108 nan 8.270 nan 0.000 0.437 183 K N 0.812 121.195 120.400 -0.028 0.000 2.063 183 K HA -0.206 4.132 4.320 0.030 0.000 0.208 183 K C 2.223 178.821 176.600 -0.004 0.000 1.048 183 K CA 1.427 57.701 56.287 -0.022 0.000 0.928 183 K CB -0.036 32.450 32.500 -0.024 0.000 0.713 183 K HN 0.030 nan 8.250 nan 0.000 0.442 184 R N 0.604 121.104 120.500 -0.000 0.000 2.073 184 R HA -0.095 4.263 4.340 0.030 0.000 0.234 184 R C 2.298 178.614 176.300 0.027 0.000 1.134 184 R CA 1.447 57.552 56.100 0.010 0.000 0.952 184 R CB -0.233 30.070 30.300 0.005 0.000 0.850 184 R HN 0.228 nan 8.270 nan 0.000 0.433 185 L N 0.200 121.444 121.223 0.035 0.000 2.141 185 L HA -0.116 4.241 4.340 0.030 0.000 0.209 185 L C 2.388 179.307 176.870 0.083 0.000 1.094 185 L CA 0.606 55.487 54.840 0.068 0.000 0.763 185 L CB -0.213 41.903 42.059 0.096 0.000 0.908 185 L HN 0.091 nan 8.230 nan 0.000 0.437 186 V N 0.087 120.024 119.914 0.039 0.000 2.358 186 V HA -0.241 3.897 4.120 0.030 0.000 0.246 186 V C 2.746 178.899 176.094 0.099 0.000 1.047 186 V CA 1.734 64.060 62.300 0.044 0.000 1.035 186 V CB -0.653 31.160 31.823 -0.016 0.000 0.658 186 V HN 0.460 nan 8.190 nan 0.000 0.452 187 A N -0.709 122.147 122.820 0.060 0.000 1.902 187 A HA -0.309 4.029 4.320 0.030 0.000 0.217 187 A C 2.249 179.870 177.584 0.062 0.000 1.181 187 A CA 2.121 54.189 52.037 0.051 0.000 0.623 187 A CB -0.568 18.447 19.000 0.025 0.000 0.818 187 A HN 0.596 nan 8.150 nan 0.000 0.443 188 Q N -1.712 118.130 119.800 0.071 0.000 2.084 188 Q HA -0.208 4.150 4.340 0.030 0.000 0.202 188 Q C 1.859 177.910 176.000 0.085 0.000 0.978 188 Q CA 1.888 57.729 55.803 0.064 0.000 0.844 188 Q CB -0.285 28.492 28.738 0.065 0.000 0.898 188 Q HN 0.645 nan 8.270 nan 0.000 0.426 189 F N 0.720 120.671 119.950 0.001 0.000 2.134 189 F HA -0.188 4.358 4.527 0.031 0.000 0.299 189 F C 1.703 177.502 175.800 -0.002 0.000 1.097 189 F CA 1.276 59.278 58.000 0.002 0.000 1.264 189 F CB -0.075 38.923 39.000 -0.004 0.000 1.001 189 F HN 0.064 nan 8.300 nan 0.000 0.479 190 L N -0.342 120.930 121.223 0.082 0.000 2.056 190 L HA -0.175 4.183 4.340 0.030 0.000 0.207 190 L C 2.780 179.604 176.870 -0.077 0.000 1.078 190 L CA 1.173 56.010 54.840 -0.006 0.000 0.749 190 L CB -1.236 40.856 42.059 0.055 0.000 0.901 190 L HN 0.218 nan 8.230 nan 0.000 0.433 191 A N -0.173 122.619 122.820 -0.046 0.000 1.972 191 A HA -0.198 4.140 4.320 0.030 0.000 0.219 191 A C 1.984 179.517 177.584 -0.084 0.000 1.169 191 A CA 1.434 53.441 52.037 -0.050 0.000 0.635 191 A CB -0.381 18.604 19.000 -0.025 0.000 0.810 191 A HN 0.476 nan 8.150 nan 0.000 0.446 192 E N 0.101 120.221 120.200 -0.133 0.000 2.502 192 E HA 0.045 4.413 4.350 0.030 0.000 0.194 192 E C 0.422 176.897 176.600 -0.208 0.000 1.062 192 E CA 0.434 56.740 56.400 -0.157 0.000 0.867 192 E CB 0.035 29.639 29.700 -0.159 0.000 0.888 192 E HN 0.728 nan 8.360 nan 0.000 0.510 193 S N 0.000 115.560 115.700 -0.233 0.000 2.498 193 S HA 0.000 4.488 4.470 0.030 0.000 0.327 193 S CA 0.000 58.074 58.200 -0.210 0.000 1.107 193 S CB 0.000 63.001 63.200 -0.332 0.000 0.593 193 S HN 0.000 nan 8.310 nan 0.000 0.517