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 3pia_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKGNV KAAWGKVGGH AAEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGA KVAAALTKAV EHLDDLPGAL SELSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHSLLVTLA SHLPSDFTPA VHASLDKFLA NVSTVLTSKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.096 176.094 0.003 0.000 1.182 1 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 1 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 2 L N 5.546 126.776 121.223 0.011 0.000 2.326 2 L HA 0.688 5.027 4.340 -0.002 0.000 0.278 2 L C 1.000 177.873 176.870 0.004 0.000 1.092 2 L CA 0.105 54.954 54.840 0.016 0.000 0.810 2 L CB 1.735 43.812 42.059 0.031 0.000 1.153 2 L HN 0.963 nan 8.230 nan 0.000 0.439 3 S N 1.719 117.419 115.700 -0.000 0.000 2.624 3 S HA 0.364 4.833 4.470 -0.002 0.000 0.263 3 S C 1.143 175.738 174.600 -0.008 0.000 1.287 3 S CA -0.151 58.045 58.200 -0.006 0.000 0.990 3 S CB 1.493 64.688 63.200 -0.008 0.000 0.950 3 S HN 0.692 nan 8.310 nan 0.000 0.561 4 A N 1.127 123.941 122.820 -0.010 0.000 1.972 4 A HA 0.147 4.465 4.320 -0.002 0.000 0.219 4 A C 2.363 179.937 177.584 -0.016 0.000 1.169 4 A CA 1.770 53.799 52.037 -0.013 0.000 0.635 4 A CB -1.678 17.315 19.000 -0.012 0.000 0.810 4 A HN 1.308 nan 8.150 nan 0.000 0.446 5 A N 0.127 122.938 122.820 -0.014 0.000 1.877 5 A HA -0.184 4.134 4.320 -0.002 0.000 0.216 5 A C 1.797 179.370 177.584 -0.019 0.000 1.186 5 A CA 1.787 53.814 52.037 -0.016 0.000 0.620 5 A CB -0.587 18.404 19.000 -0.015 0.000 0.822 5 A HN 0.462 nan 8.150 nan 0.000 0.443 6 D N 0.046 120.437 120.400 -0.015 0.000 2.123 6 D HA -0.159 4.480 4.640 -0.002 0.000 0.196 6 D C 1.941 178.222 176.300 -0.031 0.000 0.992 6 D CA 1.610 55.601 54.000 -0.014 0.000 0.833 6 D CB -0.272 40.530 40.800 0.004 0.000 0.954 6 D HN 0.551 nan 8.370 nan 0.000 0.455 7 K N 0.256 120.637 120.400 -0.033 0.000 2.057 7 K HA -0.044 4.275 4.320 -0.002 0.000 0.206 7 K C 2.279 178.842 176.600 -0.062 0.000 1.050 7 K CA 1.155 57.408 56.287 -0.056 0.000 0.935 7 K CB -0.348 32.127 32.500 -0.041 0.000 0.715 7 K HN 0.094 nan 8.250 nan 0.000 0.439 8 G N 1.897 110.674 108.800 -0.039 0.000 2.418 8 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.217 8 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.217 8 G C 1.348 176.231 174.900 -0.029 0.000 1.158 8 G CA 0.764 45.845 45.100 -0.032 0.000 0.771 8 G HN 0.179 nan 8.290 nan 0.000 0.545 9 N N 0.383 119.065 118.700 -0.030 0.000 2.104 9 N HA -0.113 4.626 4.740 -0.002 0.000 0.190 9 N C 2.340 177.833 175.510 -0.028 0.000 1.024 9 N CA 1.176 54.212 53.050 -0.023 0.000 0.853 9 N CB -0.610 37.861 38.487 -0.026 0.000 1.008 9 N HN 0.198 nan 8.380 nan 0.000 0.424 10 V N 1.384 121.250 119.914 -0.081 0.000 2.261 10 V HA -0.222 3.896 4.120 -0.002 0.000 0.246 10 V C 2.120 178.148 176.094 -0.110 0.000 1.047 10 V CA 1.626 63.821 62.300 -0.176 0.000 1.015 10 V CB -0.378 31.196 31.823 -0.415 0.000 0.642 10 V HN 0.308 nan 8.190 nan 0.000 0.446 11 K N 0.169 120.510 120.400 -0.100 0.000 2.097 11 K HA -0.132 4.186 4.320 -0.002 0.000 0.206 11 K C 2.243 178.870 176.600 0.045 0.000 1.049 11 K CA 1.510 57.784 56.287 -0.022 0.000 0.933 11 K CB -0.432 32.046 32.500 -0.037 0.000 0.717 11 K HN 0.491 nan 8.250 nan 0.000 0.442 12 A N 1.408 124.245 122.820 0.027 0.000 1.873 12 A HA -0.064 4.254 4.320 -0.002 0.000 0.215 12 A C 2.392 180.020 177.584 0.073 0.000 1.186 12 A CA 1.678 53.738 52.037 0.039 0.000 0.616 12 A CB -0.808 18.205 19.000 0.022 0.000 0.823 12 A HN 0.307 nan 8.150 nan 0.000 0.442 13 A N -1.466 121.411 122.820 0.095 0.000 1.883 13 A HA -0.226 4.092 4.320 -0.002 0.000 0.217 13 A C 2.182 179.891 177.584 0.209 0.000 1.186 13 A CA 1.445 53.572 52.037 0.152 0.000 0.624 13 A CB -0.982 18.125 19.000 0.179 0.000 0.822 13 A HN 0.824 nan 8.150 nan 0.000 0.444 14 W N 0.540 121.841 121.300 0.002 0.000 2.402 14 W HA -0.093 4.567 4.660 -0.001 0.000 0.286 14 W C 2.166 178.693 176.519 0.014 0.000 1.221 14 W CA 1.054 58.409 57.345 0.017 0.000 1.257 14 W CB -0.260 29.180 29.460 -0.034 0.000 1.120 14 W HN 0.436 nan 8.180 nan 0.000 0.551 15 G N 0.985 109.856 108.800 0.118 0.000 2.469 15 G HA2 -0.302 3.656 3.960 -0.002 0.000 0.219 15 G HA3 -0.302 3.656 3.960 -0.002 0.000 0.219 15 G C 1.626 176.502 174.900 -0.039 0.000 1.150 15 G CA 0.838 45.950 45.100 0.019 0.000 0.763 15 G HN 0.052 nan 8.290 nan 0.000 0.561 16 K N 0.183 120.581 120.400 -0.005 0.000 2.097 16 K HA 0.022 4.341 4.320 -0.002 0.000 0.205 16 K C 2.703 179.286 176.600 -0.028 0.000 1.050 16 K CA 0.673 56.964 56.287 0.006 0.000 0.938 16 K CB -0.700 31.834 32.500 0.057 0.000 0.718 16 K HN 0.278 nan 8.250 nan 0.000 0.442 17 V N 0.582 120.428 119.914 -0.114 0.000 2.252 17 V HA -0.261 3.857 4.120 -0.002 0.000 0.249 17 V C 1.861 177.753 176.094 -0.337 0.000 1.056 17 V CA 2.017 64.169 62.300 -0.247 0.000 1.022 17 V CB -1.267 30.161 31.823 -0.658 0.000 0.641 17 V HN 0.641 nan 8.190 nan 0.000 0.445 18 G N -0.097 108.477 108.800 -0.376 0.000 2.622 18 G HA2 -0.324 3.634 3.960 -0.002 0.000 0.307 18 G HA3 -0.324 3.634 3.960 -0.002 0.000 0.307 18 G C 0.975 175.654 174.900 -0.369 0.000 1.226 18 G CA 0.386 45.304 45.100 -0.303 0.000 0.997 18 G HN 1.131 nan 8.290 nan 0.000 0.551 19 G N -1.097 107.457 108.800 -0.411 0.000 2.776 19 G HA2 0.169 4.128 3.960 -0.002 0.000 0.209 19 G HA3 0.169 4.128 3.960 -0.002 0.000 0.209 19 G C 1.106 175.696 174.900 -0.516 0.000 1.145 19 G CA 1.408 46.259 45.100 -0.415 0.000 0.791 19 G HN 0.765 nan 8.290 nan 0.000 0.530 20 H N 0.109 118.897 119.070 -0.471 0.000 2.539 20 H HA 0.302 4.856 4.556 -0.003 0.000 0.267 20 H C 2.489 177.263 175.328 -0.922 0.000 0.982 20 H CA 0.332 55.921 56.048 -0.766 0.000 1.146 20 H CB 0.105 29.206 29.762 -1.101 0.000 1.382 20 H HN 0.369 nan 8.280 nan 0.000 0.577 21 A N 1.412 123.907 122.820 -0.542 0.000 1.883 21 A HA -0.177 4.141 4.320 -0.002 0.000 0.217 21 A C 2.691 180.173 177.584 -0.171 0.000 1.186 21 A CA 1.825 53.621 52.037 -0.401 0.000 0.624 21 A CB -0.792 18.041 19.000 -0.278 0.000 0.822 21 A HN 0.416 nan 8.150 nan 0.000 0.444 22 A N -0.340 122.401 122.820 -0.132 0.000 1.873 22 A HA -0.264 4.054 4.320 -0.002 0.000 0.218 22 A C 2.078 179.634 177.584 -0.046 0.000 1.193 22 A CA 2.095 54.101 52.037 -0.052 0.000 0.629 22 A CB -0.768 18.205 19.000 -0.045 0.000 0.826 22 A HN 0.708 nan 8.150 nan 0.000 0.447 23 E N -1.460 118.675 120.200 -0.108 0.000 2.070 23 E HA -0.251 4.098 4.350 -0.002 0.000 0.197 23 E C 1.847 178.483 176.600 0.060 0.000 1.004 23 E CA 1.773 58.141 56.400 -0.054 0.000 0.805 23 E CB -0.293 29.340 29.700 -0.112 0.000 0.744 23 E HN 0.696 nan 8.360 nan 0.000 0.451 24 Y N 0.017 120.242 120.300 -0.124 0.000 2.314 24 Y HA 0.068 4.616 4.550 -0.003 0.000 0.293 24 Y C 2.495 178.381 175.900 -0.023 0.000 1.129 24 Y CA 0.818 58.845 58.100 -0.123 0.000 1.201 24 Y CB -1.282 37.081 38.460 -0.162 0.000 0.999 24 Y HN 0.169 nan 8.280 nan 0.000 0.541 25 G N 0.026 108.926 108.800 0.166 0.000 2.476 25 G HA2 -0.265 3.693 3.960 -0.002 0.000 0.218 25 G HA3 -0.265 3.693 3.960 -0.002 0.000 0.218 25 G C 1.975 176.918 174.900 0.071 0.000 1.164 25 G CA 1.469 46.645 45.100 0.127 0.000 0.768 25 G HN 0.462 nan 8.290 nan 0.000 0.560 26 A N 0.507 123.364 122.820 0.062 0.000 1.898 26 A HA 0.010 4.328 4.320 -0.002 0.000 0.216 26 A C 2.182 179.783 177.584 0.029 0.000 1.181 26 A CA 1.964 54.030 52.037 0.049 0.000 0.620 26 A CB -0.460 18.569 19.000 0.048 0.000 0.819 26 A HN 0.488 nan 8.150 nan 0.000 0.442 27 E N -0.027 120.200 120.200 0.045 0.000 2.150 27 E HA -0.097 4.252 4.350 -0.002 0.000 0.193 27 E C 2.084 178.675 176.600 -0.015 0.000 0.985 27 E CA 0.914 57.330 56.400 0.027 0.000 0.814 27 E CB -0.241 29.502 29.700 0.071 0.000 0.752 27 E HN 0.521 nan 8.360 nan 0.000 0.466 28 A N 1.261 124.076 122.820 -0.008 0.000 1.883 28 A HA -0.174 4.144 4.320 -0.002 0.000 0.217 28 A C 2.208 179.714 177.584 -0.130 0.000 1.186 28 A CA 1.280 53.289 52.037 -0.048 0.000 0.624 28 A CB -0.722 18.276 19.000 -0.004 0.000 0.822 28 A HN 0.319 nan 8.150 nan 0.000 0.444 29 L N -0.870 120.252 121.223 -0.169 0.000 2.046 29 L HA -0.220 4.118 4.340 -0.002 0.000 0.208 29 L C 2.640 179.255 176.870 -0.426 0.000 1.077 29 L CA 1.748 56.337 54.840 -0.418 0.000 0.747 29 L CB -0.625 41.262 42.059 -0.286 0.000 0.896 29 L HN 0.480 nan 8.230 nan 0.000 0.432 30 E N -0.145 119.974 120.200 -0.135 0.000 2.077 30 E HA -0.222 4.127 4.350 -0.002 0.000 0.193 30 E C 2.358 178.918 176.600 -0.067 0.000 0.989 30 E CA 1.060 57.435 56.400 -0.043 0.000 0.800 30 E CB -0.034 29.627 29.700 -0.065 0.000 0.746 30 E HN 0.388 nan 8.360 nan 0.000 0.452 31 R N 0.152 120.599 120.500 -0.088 0.000 2.092 31 R HA -0.079 4.259 4.340 -0.002 0.000 0.231 31 R C 2.403 178.667 176.300 -0.061 0.000 1.119 31 R CA 1.185 57.239 56.100 -0.076 0.000 0.970 31 R CB -0.229 30.025 30.300 -0.076 0.000 0.864 31 R HN 0.250 nan 8.270 nan 0.000 0.440 32 M N 0.084 119.633 119.600 -0.084 0.000 2.077 32 M HA -0.164 4.315 4.480 -0.002 0.000 0.261 32 M C 1.433 177.770 176.300 0.062 0.000 1.070 32 M CA 1.801 57.114 55.300 0.022 0.000 1.125 32 M CB -0.083 32.404 32.600 -0.188 0.000 1.339 32 M HN -0.010 nan 8.290 nan 0.000 0.409 33 F N 0.725 120.697 119.950 0.036 0.000 2.120 33 F HA -0.251 4.274 4.527 -0.003 0.000 0.300 33 F C 2.341 178.136 175.800 -0.008 0.000 1.095 33 F CA 1.313 59.322 58.000 0.015 0.000 1.249 33 F CB -1.265 37.706 39.000 -0.048 0.000 0.995 33 F HN 0.200 nan 8.300 nan 0.000 0.480 34 L N -1.065 120.230 121.223 0.119 0.000 2.005 34 L HA -0.203 4.135 4.340 -0.002 0.000 0.207 34 L C 2.432 179.252 176.870 -0.084 0.000 1.072 34 L CA 1.605 56.456 54.840 0.020 0.000 0.744 34 L CB -0.599 41.449 42.059 -0.019 0.000 0.895 34 L HN 0.095 nan 8.230 nan 0.000 0.433 35 S N -0.770 114.785 115.700 -0.242 0.000 2.406 35 S HA -0.028 4.440 4.470 -0.002 0.000 0.228 35 S C 0.256 174.419 174.600 -0.730 0.000 1.020 35 S CA 0.807 58.644 58.200 -0.606 0.000 0.965 35 S CB -0.046 62.533 63.200 -1.035 0.000 0.798 35 S HN 0.261 nan 8.310 nan 0.000 0.488 36 F N 1.042 121.041 119.950 0.081 0.000 2.550 36 F HA 0.383 4.909 4.527 -0.001 0.000 0.348 36 F C -2.167 173.709 175.800 0.128 0.000 1.219 36 F CA -2.453 55.601 58.000 0.089 0.000 1.203 36 F CB 1.123 40.169 39.000 0.077 0.000 1.436 36 F HN -0.045 nan 8.300 nan 0.000 0.541 37 P HA -0.121 nan 4.420 nan 0.000 0.226 37 P C 1.603 179.024 177.300 0.202 0.000 1.153 37 P CA 1.253 64.466 63.100 0.188 0.000 0.777 37 P CB -0.211 31.553 31.700 0.107 0.000 0.794 38 T N -2.760 111.919 114.554 0.209 0.000 2.929 38 T HA -0.147 4.202 4.350 -0.002 0.000 0.271 38 T C 1.739 176.599 174.700 0.267 0.000 1.085 38 T CA 1.946 64.159 62.100 0.189 0.000 1.125 38 T CB -1.762 67.203 68.868 0.162 0.000 0.874 38 T HN 0.256 nan 8.240 nan 0.000 0.494 39 T N 0.402 115.167 114.554 0.352 0.000 2.915 39 T HA -0.013 4.335 4.350 -0.002 0.000 0.269 39 T C 1.826 176.892 174.700 0.610 0.000 1.071 39 T CA 0.761 63.149 62.100 0.480 0.000 1.132 39 T CB -0.480 68.619 68.868 0.385 0.000 0.878 39 T HN 0.469 nan 8.240 nan 0.000 0.479 40 K N 1.357 122.016 120.400 0.431 0.000 2.211 40 K HA -0.093 4.226 4.320 -0.002 0.000 0.204 40 K C 2.599 179.287 176.600 0.147 0.000 1.047 40 K CA 1.724 58.097 56.287 0.143 0.000 0.935 40 K CB -0.626 31.850 32.500 -0.040 0.000 0.728 40 K HN 0.706 nan 8.250 nan 0.000 0.452 41 T N -2.010 112.624 114.554 0.133 0.000 3.098 41 T HA -0.111 4.238 4.350 -0.002 0.000 0.266 41 T C 1.526 176.156 174.700 -0.118 0.000 1.145 41 T CA 0.626 62.719 62.100 -0.011 0.000 1.092 41 T CB -0.316 68.503 68.868 -0.081 0.000 0.908 41 T HN 0.172 nan 8.240 nan 0.000 0.526 42 Y N 0.256 120.584 120.300 0.047 0.000 2.516 42 Y HA 0.319 4.866 4.550 -0.004 0.000 0.291 42 Y C 0.565 176.183 175.900 -0.471 0.000 1.131 42 Y CA -0.002 57.989 58.100 -0.182 0.000 1.281 42 Y CB 0.017 38.347 38.460 -0.216 0.000 1.013 42 Y HN 0.277 nan 8.280 nan 0.000 0.554 43 F N 0.104 120.017 119.950 -0.062 0.000 2.679 43 F HA 0.319 4.845 4.527 -0.002 0.000 0.354 43 F C -1.745 173.948 175.800 -0.178 0.000 1.423 43 F CA -2.164 55.641 58.000 -0.325 0.000 1.141 43 F CB 0.554 39.113 39.000 -0.734 0.000 1.168 43 F HN -0.113 nan 8.300 nan 0.000 0.530 44 P HA -0.194 nan 4.420 nan 0.000 0.223 44 P C 1.251 178.670 177.300 0.198 0.000 1.151 44 P CA 1.576 64.745 63.100 0.115 0.000 0.787 44 P CB -0.134 31.602 31.700 0.061 0.000 0.788 45 H N -2.707 116.417 119.070 0.090 0.000 2.551 45 H HA 0.145 4.700 4.556 -0.003 0.000 0.266 45 H C 0.328 175.854 175.328 0.331 0.000 0.977 45 H CA -0.464 55.686 56.048 0.171 0.000 1.163 45 H CB -1.032 28.830 29.762 0.167 0.000 1.381 45 H HN 0.016 nan 8.280 nan 0.000 0.581 46 F N 2.132 121.911 119.950 -0.285 0.000 2.377 46 F HA 0.209 4.735 4.527 -0.001 0.000 0.328 46 F C 0.505 176.222 175.800 -0.138 0.000 1.094 46 F CA -1.673 56.183 58.000 -0.241 0.000 1.093 46 F CB 0.987 39.831 39.000 -0.260 0.000 1.214 46 F HN 0.013 nan 8.300 nan 0.000 0.518 47 D N 2.267 122.687 120.400 0.034 0.000 2.336 47 D HA 0.223 4.861 4.640 -0.002 0.000 0.249 47 D C 0.207 176.497 176.300 -0.016 0.000 1.213 47 D CA 0.258 54.255 54.000 -0.006 0.000 0.870 47 D CB 0.372 41.148 40.800 -0.041 0.000 1.076 47 D HN 0.460 nan 8.370 nan 0.000 0.483 48 L N 2.708 123.901 121.223 -0.050 0.000 2.693 48 L HA 0.132 4.470 4.340 -0.002 0.000 0.235 48 L C 1.061 177.892 176.870 -0.065 0.000 1.127 48 L CA -0.371 54.396 54.840 -0.121 0.000 0.914 48 L CB -0.279 41.585 42.059 -0.324 0.000 1.193 48 L HN 0.383 nan 8.230 nan 0.000 0.502 49 S N -1.309 114.379 115.700 -0.019 0.000 2.553 49 S HA -0.121 4.348 4.470 -0.002 0.000 0.271 49 S C 0.201 174.832 174.600 0.051 0.000 1.362 49 S CA -0.153 58.064 58.200 0.029 0.000 1.010 49 S CB 0.129 63.350 63.200 0.035 0.000 0.865 49 S HN 0.286 nan 8.310 nan 0.000 0.543 50 H N 0.659 119.737 119.070 0.012 0.000 3.034 50 H HA 0.381 4.936 4.556 -0.002 0.000 0.324 50 H C 1.699 177.038 175.328 0.019 0.000 1.015 50 H CA 1.670 57.731 56.048 0.022 0.000 1.429 50 H CB -0.083 29.688 29.762 0.015 0.000 1.429 50 H HN 1.164 nan 8.280 nan 0.000 0.585 51 G N 3.362 112.210 108.800 0.079 0.000 2.258 51 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.274 51 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.274 51 G C 0.440 175.364 174.900 0.041 0.000 1.021 51 G CA 0.598 45.741 45.100 0.072 0.000 0.798 51 G HN 0.827 nan 8.290 nan 0.000 0.507 52 S N -0.346 115.368 115.700 0.024 0.000 2.563 52 S HA 0.441 4.909 4.470 -0.002 0.000 0.294 52 S C 1.915 176.506 174.600 -0.014 0.000 1.279 52 S CA 0.671 58.870 58.200 -0.002 0.000 1.069 52 S CB 0.897 64.089 63.200 -0.013 0.000 0.828 52 S HN 1.714 nan 8.310 nan 0.000 0.497 53 A N 4.182 126.984 122.820 -0.031 0.000 1.972 53 A HA -0.106 4.212 4.320 -0.002 0.000 0.219 53 A C 2.187 179.729 177.584 -0.071 0.000 1.169 53 A CA 1.727 53.742 52.037 -0.037 0.000 0.635 53 A CB -0.859 18.118 19.000 -0.039 0.000 0.810 53 A HN 0.970 nan 8.150 nan 0.000 0.446 54 Q N -0.386 119.326 119.800 -0.146 0.000 2.050 54 Q HA -0.134 4.205 4.340 -0.002 0.000 0.202 54 Q C 1.971 177.857 176.000 -0.189 0.000 0.980 54 Q CA 2.026 57.642 55.803 -0.312 0.000 0.840 54 Q CB -0.225 28.175 28.738 -0.563 0.000 0.898 54 Q HN 0.427 nan 8.270 nan 0.000 0.424 55 V N 1.082 120.977 119.914 -0.031 0.000 2.343 55 V HA -0.278 3.840 4.120 -0.002 0.000 0.247 55 V C 2.092 178.264 176.094 0.130 0.000 1.051 55 V CA 2.009 64.402 62.300 0.154 0.000 1.036 55 V CB -0.474 31.448 31.823 0.164 0.000 0.654 55 V HN 0.333 nan 8.190 nan 0.000 0.451 56 K N 0.321 120.757 120.400 0.060 0.000 2.025 56 K HA -0.082 4.237 4.320 -0.002 0.000 0.207 56 K C 2.323 178.954 176.600 0.051 0.000 1.049 56 K CA 1.436 57.752 56.287 0.049 0.000 0.933 56 K CB -0.697 31.819 32.500 0.027 0.000 0.714 56 K HN 0.539 nan 8.250 nan 0.000 0.438 57 G N 0.615 109.438 108.800 0.038 0.000 2.440 57 G HA2 -0.309 3.649 3.960 -0.002 0.000 0.218 57 G HA3 -0.309 3.649 3.960 -0.002 0.000 0.218 57 G C 1.320 176.279 174.900 0.098 0.000 1.154 57 G CA 1.257 46.385 45.100 0.046 0.000 0.767 57 G HN 0.352 nan 8.290 nan 0.000 0.552 58 H N 0.595 119.720 119.070 0.093 0.000 2.428 58 H HA 0.070 4.624 4.556 -0.003 0.000 0.296 58 H C 2.651 178.078 175.328 0.165 0.000 1.062 58 H CA 1.495 57.668 56.048 0.208 0.000 1.350 58 H CB -0.395 29.629 29.762 0.436 0.000 1.403 58 H HN 0.239 nan 8.280 nan 0.000 0.533 59 G N -0.177 108.674 108.800 0.085 0.000 2.422 59 G HA2 -0.259 3.699 3.960 -0.002 0.000 0.218 59 G HA3 -0.259 3.699 3.960 -0.002 0.000 0.218 59 G C 1.896 176.804 174.900 0.013 0.000 1.146 59 G CA 0.773 45.894 45.100 0.035 0.000 0.769 59 G HN 0.560 nan 8.290 nan 0.000 0.547 60 A N 0.809 123.637 122.820 0.014 0.000 1.933 60 A HA 0.005 4.324 4.320 -0.002 0.000 0.218 60 A C 2.317 179.910 177.584 0.015 0.000 1.175 60 A CA 1.923 53.971 52.037 0.019 0.000 0.628 60 A CB -0.296 18.714 19.000 0.017 0.000 0.814 60 A HN 0.394 nan 8.150 nan 0.000 0.444 61 K N -0.508 119.874 120.400 -0.031 0.000 2.062 61 K HA -0.019 4.299 4.320 -0.002 0.000 0.205 61 K C 1.895 178.476 176.600 -0.031 0.000 1.051 61 K CA 1.230 57.499 56.287 -0.030 0.000 0.941 61 K CB -0.383 32.081 32.500 -0.061 0.000 0.719 61 K HN 0.275 nan 8.250 nan 0.000 0.440 62 V N 1.793 121.645 119.914 -0.104 0.000 2.255 62 V HA -0.305 3.814 4.120 -0.002 0.000 0.247 62 V C 2.427 178.568 176.094 0.078 0.000 1.051 62 V CA 2.174 64.463 62.300 -0.018 0.000 1.018 62 V CB -0.782 31.028 31.823 -0.022 0.000 0.641 62 V HN 0.384 nan 8.190 nan 0.000 0.445 63 A N -0.097 122.802 122.820 0.132 0.000 1.917 63 A HA -0.201 4.117 4.320 -0.002 0.000 0.219 63 A C 2.406 180.157 177.584 0.278 0.000 1.182 63 A CA 2.418 54.626 52.037 0.285 0.000 0.633 63 A CB -0.856 18.288 19.000 0.240 0.000 0.819 63 A HN 0.625 nan 8.150 nan 0.000 0.448 64 A N -0.405 122.513 122.820 0.164 0.000 1.930 64 A HA 0.201 4.520 4.320 -0.002 0.000 0.217 64 A C 2.474 180.135 177.584 0.127 0.000 1.175 64 A CA 1.951 54.076 52.037 0.148 0.000 0.627 64 A CB -0.906 18.152 19.000 0.096 0.000 0.815 64 A HN 1.068 nan 8.150 nan 0.000 0.443 65 A N -0.161 122.717 122.820 0.095 0.000 1.930 65 A HA -0.009 4.309 4.320 -0.002 0.000 0.217 65 A C 2.136 179.749 177.584 0.048 0.000 1.175 65 A CA 1.393 53.473 52.037 0.070 0.000 0.627 65 A CB -0.566 18.471 19.000 0.061 0.000 0.815 65 A HN 0.471 nan 8.150 nan 0.000 0.443 66 L N -0.755 120.484 121.223 0.027 0.000 2.046 66 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 66 L C 2.798 179.556 176.870 -0.186 0.000 1.077 66 L CA 1.752 56.529 54.840 -0.104 0.000 0.747 66 L CB -1.038 40.862 42.059 -0.265 0.000 0.896 66 L HN 0.337 nan 8.230 nan 0.000 0.432 67 T N -0.448 114.126 114.554 0.033 0.000 2.652 67 T HA -0.272 4.076 4.350 -0.002 0.000 0.267 67 T C 1.918 176.675 174.700 0.095 0.000 1.039 67 T CA 1.685 63.880 62.100 0.159 0.000 1.153 67 T CB -0.162 68.927 68.868 0.367 0.000 0.863 67 T HN 0.258 nan 8.240 nan 0.000 0.428 68 K N 1.053 121.525 120.400 0.121 0.000 2.044 68 K HA -0.140 4.178 4.320 -0.002 0.000 0.210 68 K C 2.533 179.261 176.600 0.214 0.000 1.049 68 K CA 1.452 57.839 56.287 0.167 0.000 0.927 68 K CB -0.419 32.152 32.500 0.118 0.000 0.713 68 K HN 0.280 nan 8.250 nan 0.000 0.443 69 A N 0.730 123.631 122.820 0.134 0.000 1.917 69 A HA -0.162 4.157 4.320 -0.002 0.000 0.219 69 A C 2.264 179.949 177.584 0.168 0.000 1.182 69 A CA 1.969 54.115 52.037 0.181 0.000 0.633 69 A CB -0.796 18.317 19.000 0.188 0.000 0.819 69 A HN 0.221 nan 8.150 nan 0.000 0.448 70 V N -0.119 119.790 119.914 -0.007 0.000 2.490 70 V HA -0.239 3.879 4.120 -0.002 0.000 0.250 70 V C 2.204 178.240 176.094 -0.097 0.000 1.061 70 V CA 2.263 64.438 62.300 -0.208 0.000 1.064 70 V CB -0.753 30.849 31.823 -0.369 0.000 0.670 70 V HN 0.665 nan 8.190 nan 0.000 0.461 71 E N -1.187 118.992 120.200 -0.036 0.000 2.482 71 E HA -0.063 4.286 4.350 -0.002 0.000 0.196 71 E C 0.509 176.886 176.600 -0.372 0.000 1.047 71 E CA 0.450 56.753 56.400 -0.162 0.000 0.869 71 E CB 0.063 29.671 29.700 -0.154 0.000 0.836 71 E HN 0.754 nan 8.360 nan 0.000 0.520 72 H N -0.851 118.225 119.070 0.010 0.000 2.676 72 H HA 0.214 4.769 4.556 -0.002 0.000 0.238 72 H C 0.769 176.111 175.328 0.024 0.000 1.276 72 H CA -0.165 55.893 56.048 0.018 0.000 0.983 72 H CB 0.244 30.022 29.762 0.026 0.000 2.000 72 H HN -0.003 nan 8.280 nan 0.000 0.584 73 L N -0.137 121.126 121.223 0.066 0.000 2.191 73 L HA -0.132 4.206 4.340 -0.002 0.000 0.212 73 L C 1.122 178.025 176.870 0.054 0.000 1.103 73 L CA 1.217 56.098 54.840 0.068 0.000 0.769 73 L CB 0.067 42.132 42.059 0.009 0.000 0.908 73 L HN 0.476 nan 8.230 nan 0.000 0.438 74 D N -0.811 119.613 120.400 0.041 0.000 2.348 74 D HA -0.061 4.578 4.640 -0.002 0.000 0.211 74 D C 0.254 176.575 176.300 0.035 0.000 0.998 74 D CA 0.774 54.791 54.000 0.028 0.000 0.873 74 D CB 0.345 41.155 40.800 0.016 0.000 0.925 74 D HN 0.196 nan 8.370 nan 0.000 0.524 75 D N 0.183 120.623 120.400 0.066 0.000 2.849 75 D HA 0.132 4.771 4.640 -0.002 0.000 0.314 75 D C 1.230 177.559 176.300 0.048 0.000 1.210 75 D CA -0.194 53.835 54.000 0.049 0.000 0.756 75 D CB 0.058 40.895 40.800 0.062 0.000 1.222 75 D HN -0.110 nan 8.370 nan 0.000 0.521 76 L N 0.827 122.064 121.223 0.024 0.000 2.083 76 L HA 0.019 4.358 4.340 -0.002 0.000 0.209 76 L C -0.617 176.240 176.870 -0.022 0.000 1.083 76 L CA 1.095 55.942 54.840 0.010 0.000 0.752 76 L CB -1.086 40.968 42.059 -0.007 0.000 0.899 76 L HN 0.240 nan 8.230 nan 0.000 0.433 77 P HA -0.129 nan 4.420 nan 0.000 0.217 77 P C 1.569 178.931 177.300 0.103 0.000 1.150 77 P CA 1.680 64.689 63.100 -0.150 0.000 0.832 77 P CB -0.141 31.290 31.700 -0.448 0.000 0.787 78 G N 0.102 108.932 108.800 0.051 0.000 2.394 78 G HA2 -0.178 3.780 3.960 -0.002 0.000 0.214 78 G HA3 -0.178 3.780 3.960 -0.002 0.000 0.214 78 G C 1.666 176.569 174.900 0.005 0.000 1.176 78 G CA 0.829 45.964 45.100 0.058 0.000 0.786 78 G HN 0.298 nan 8.290 nan 0.000 0.533 79 A N 0.180 122.967 122.820 -0.054 0.000 1.972 79 A HA 0.191 4.510 4.320 -0.002 0.000 0.219 79 A C 1.989 179.535 177.584 -0.062 0.000 1.169 79 A CA 0.967 52.902 52.037 -0.170 0.000 0.635 79 A CB -0.221 18.626 19.000 -0.254 0.000 0.810 79 A HN 0.360 nan 8.150 nan 0.000 0.446 80 L N -0.953 120.285 121.223 0.024 0.000 3.066 80 L HA 0.164 4.503 4.340 -0.002 0.000 0.265 80 L C 1.961 178.897 176.870 0.109 0.000 1.232 80 L CA 0.350 55.224 54.840 0.055 0.000 1.031 80 L CB 0.269 42.356 42.059 0.048 0.000 1.379 80 L HN 0.362 nan 8.230 nan 0.000 0.563 81 S N 0.949 116.715 115.700 0.110 0.000 2.374 81 S HA -0.271 4.197 4.470 -0.002 0.000 0.227 81 S C 1.843 176.426 174.600 -0.028 0.000 1.037 81 S CA 2.242 60.474 58.200 0.054 0.000 1.024 81 S CB 0.157 63.372 63.200 0.026 0.000 0.861 81 S HN 0.610 nan 8.310 nan 0.000 0.456 82 E N 0.088 120.287 120.200 -0.002 0.000 2.106 82 E HA -0.072 4.277 4.350 -0.002 0.000 0.192 82 E C 2.068 178.701 176.600 0.055 0.000 0.984 82 E CA 1.152 57.553 56.400 0.000 0.000 0.806 82 E CB -0.204 29.503 29.700 0.011 0.000 0.750 82 E HN 0.577 nan 8.360 nan 0.000 0.458 83 L N 0.207 121.494 121.223 0.107 0.000 2.141 83 L HA -0.140 4.198 4.340 -0.002 0.000 0.209 83 L C 2.684 179.722 176.870 0.281 0.000 1.094 83 L CA 1.019 55.995 54.840 0.226 0.000 0.763 83 L CB -0.428 41.756 42.059 0.209 0.000 0.908 83 L HN 0.176 nan 8.230 nan 0.000 0.437 84 S N 0.075 115.872 115.700 0.162 0.000 2.356 84 S HA -0.279 4.190 4.470 -0.002 0.000 0.223 84 S C 1.706 176.402 174.600 0.161 0.000 1.032 84 S CA 1.985 60.277 58.200 0.153 0.000 1.005 84 S CB -0.237 63.029 63.200 0.110 0.000 0.867 84 S HN 0.525 nan 8.310 nan 0.000 0.449 85 D N 0.066 120.494 120.400 0.048 0.000 2.133 85 D HA -0.163 4.476 4.640 -0.002 0.000 0.192 85 D C 1.966 178.324 176.300 0.096 0.000 1.001 85 D CA 1.563 55.569 54.000 0.009 0.000 0.844 85 D CB -0.308 40.388 40.800 -0.173 0.000 0.944 85 D HN 0.373 nan 8.370 nan 0.000 0.447 86 L N -0.326 120.942 121.223 0.075 0.000 2.005 86 L HA -0.101 4.238 4.340 -0.002 0.000 0.207 86 L C 1.881 178.743 176.870 -0.014 0.000 1.072 86 L CA 1.996 56.837 54.840 0.003 0.000 0.744 86 L CB -0.845 41.188 42.059 -0.044 0.000 0.895 86 L HN 0.169 nan 8.230 nan 0.000 0.433 87 H N -1.010 118.132 119.070 0.120 0.000 2.436 87 H HA 0.223 4.777 4.556 -0.003 0.000 0.294 87 H C 1.982 177.381 175.328 0.117 0.000 1.048 87 H CA 1.215 57.353 56.048 0.151 0.000 1.353 87 H CB -0.110 29.815 29.762 0.273 0.000 1.414 87 H HN 0.489 nan 8.280 nan 0.000 0.536 88 A N -0.388 122.548 122.820 0.193 0.000 1.942 88 A HA 0.006 4.325 4.320 -0.002 0.000 0.209 88 A C 1.481 179.053 177.584 -0.020 0.000 1.214 88 A CA 0.702 52.775 52.037 0.059 0.000 0.686 88 A CB -0.144 18.849 19.000 -0.010 0.000 0.871 88 A HN 0.351 nan 8.150 nan 0.000 0.460 89 H N -0.613 118.462 119.070 0.008 0.000 2.370 89 H HA 0.132 4.687 4.556 -0.001 0.000 0.304 89 H C 2.040 177.362 175.328 -0.010 0.000 1.055 89 H CA 1.709 57.750 56.048 -0.011 0.000 1.373 89 H CB 0.131 29.873 29.762 -0.034 0.000 1.423 89 H HN 0.459 nan 8.280 nan 0.000 0.533 90 K N 0.523 120.994 120.400 0.118 0.000 2.020 90 K HA 0.051 4.370 4.320 -0.002 0.000 0.206 90 K C 1.740 178.348 176.600 0.014 0.000 1.038 90 K CA 0.641 56.951 56.287 0.039 0.000 0.947 90 K CB -0.010 32.492 32.500 0.002 0.000 0.744 90 K HN 0.111 nan 8.250 nan 0.000 0.442 91 L N 0.598 121.824 121.223 0.005 0.000 2.313 91 L HA 0.093 4.431 4.340 -0.002 0.000 0.214 91 L C 0.404 177.335 176.870 0.103 0.000 1.119 91 L CA 0.386 55.239 54.840 0.021 0.000 0.809 91 L CB -0.203 41.840 42.059 -0.025 0.000 0.933 91 L HN 0.283 nan 8.230 nan 0.000 0.449 92 R N -0.259 120.301 120.500 0.100 0.000 3.422 92 R HA -0.133 4.205 4.340 -0.002 0.000 0.267 92 R C -0.443 175.977 176.300 0.201 0.000 1.074 92 R CA -0.135 56.032 56.100 0.112 0.000 0.718 92 R CB -2.224 28.114 30.300 0.063 0.000 1.157 92 R HN 0.081 nan 8.270 nan 0.000 0.440 93 V N 1.336 121.385 119.914 0.225 0.000 2.529 93 V HA -0.027 4.091 4.120 -0.002 0.000 0.292 93 V C 1.125 177.344 176.094 0.207 0.000 1.028 93 V CA 0.058 62.464 62.300 0.176 0.000 1.074 93 V CB 0.975 32.845 31.823 0.079 0.000 0.958 93 V HN 0.164 nan 8.190 nan 0.000 0.481 94 D N 6.876 127.404 120.400 0.213 0.000 2.425 94 D HA 0.090 4.729 4.640 -0.002 0.000 0.247 94 D C -1.542 174.864 176.300 0.177 0.000 1.147 94 D CA -1.659 52.443 54.000 0.169 0.000 0.879 94 D CB 1.927 42.833 40.800 0.177 0.000 1.179 94 D HN 0.235 nan 8.370 nan 0.000 0.456 95 P HA -0.147 nan 4.420 nan 0.000 0.218 95 P C 1.577 178.967 177.300 0.151 0.000 1.146 95 P CA 0.464 63.658 63.100 0.156 0.000 0.813 95 P CB 0.321 32.036 31.700 0.024 0.000 0.778 96 V N 0.281 120.242 119.914 0.079 0.000 2.380 96 V HA -0.275 3.844 4.120 -0.002 0.000 0.251 96 V C 2.064 178.149 176.094 -0.016 0.000 1.063 96 V CA 1.879 64.192 62.300 0.021 0.000 1.055 96 V CB -1.083 30.745 31.823 0.008 0.000 0.657 96 V HN 0.249 nan 8.190 nan 0.000 0.455 97 N N -0.557 118.136 118.700 -0.010 0.000 2.309 97 N HA -0.092 4.647 4.740 -0.002 0.000 0.182 97 N C 1.724 177.098 175.510 -0.226 0.000 1.018 97 N CA 1.274 54.237 53.050 -0.146 0.000 0.876 97 N CB -0.270 38.057 38.487 -0.265 0.000 0.972 97 N HN 0.475 nan 8.380 nan 0.000 0.434 98 F N 1.879 121.760 119.950 -0.115 0.000 2.186 98 F HA -0.018 4.508 4.527 -0.001 0.000 0.299 98 F C 2.317 178.061 175.800 -0.094 0.000 1.090 98 F CA 0.955 58.891 58.000 -0.107 0.000 1.307 98 F CB -0.000 38.933 39.000 -0.111 0.000 1.019 98 F HN -0.076 nan 8.300 nan 0.000 0.489 99 K N 0.212 120.650 120.400 0.063 0.000 2.097 99 K HA -0.114 4.204 4.320 -0.002 0.000 0.205 99 K C 1.966 178.526 176.600 -0.066 0.000 1.050 99 K CA 1.152 57.438 56.287 -0.002 0.000 0.938 99 K CB -0.342 32.136 32.500 -0.036 0.000 0.718 99 K HN 0.309 nan 8.250 nan 0.000 0.442 100 L N 0.487 121.603 121.223 -0.178 0.000 2.072 100 L HA -0.153 4.186 4.340 -0.002 0.000 0.205 100 L C 2.396 179.217 176.870 -0.081 0.000 1.079 100 L CA 0.466 55.118 54.840 -0.313 0.000 0.752 100 L CB -0.409 41.324 42.059 -0.544 0.000 0.906 100 L HN 0.149 nan 8.230 nan 0.000 0.436 101 L N -0.652 120.510 121.223 -0.102 0.000 2.093 101 L HA -0.113 4.226 4.340 -0.002 0.000 0.208 101 L C 2.546 179.411 176.870 -0.009 0.000 1.085 101 L CA 1.651 56.443 54.840 -0.080 0.000 0.755 101 L CB -0.514 41.443 42.059 -0.170 0.000 0.904 101 L HN 0.052 nan 8.230 nan 0.000 0.435 102 S N -1.119 114.593 115.700 0.020 0.000 2.359 102 S HA -0.280 4.189 4.470 -0.002 0.000 0.224 102 S C 1.940 176.605 174.600 0.109 0.000 1.035 102 S CA 1.524 59.763 58.200 0.065 0.000 1.018 102 S CB -0.627 62.616 63.200 0.072 0.000 0.876 102 S HN 0.779 nan 8.310 nan 0.000 0.448 103 H N 1.747 120.837 119.070 0.032 0.000 2.321 103 H HA -0.008 4.547 4.556 -0.002 0.000 0.300 103 H C 2.128 177.496 175.328 0.066 0.000 1.087 103 H CA 2.013 58.098 56.048 0.062 0.000 1.319 103 H CB -0.564 29.235 29.762 0.061 0.000 1.379 103 H HN 0.240 nan 8.280 nan 0.000 0.501 104 S N 0.519 116.198 115.700 -0.035 0.000 2.387 104 S HA -0.158 4.311 4.470 -0.002 0.000 0.230 104 S C 2.304 176.833 174.600 -0.118 0.000 1.035 104 S CA 1.255 59.398 58.200 -0.096 0.000 1.014 104 S CB -0.425 62.778 63.200 0.005 0.000 0.836 104 S HN 0.414 nan 8.310 nan 0.000 0.466 105 L N 1.080 122.277 121.223 -0.043 0.000 2.056 105 L HA -0.048 4.291 4.340 -0.002 0.000 0.207 105 L C 2.085 178.936 176.870 -0.032 0.000 1.078 105 L CA 1.264 56.110 54.840 0.010 0.000 0.749 105 L CB -0.416 41.704 42.059 0.100 0.000 0.901 105 L HN 0.352 nan 8.230 nan 0.000 0.433 106 L N -1.273 119.926 121.223 -0.040 0.000 2.046 106 L HA -0.229 4.109 4.340 -0.002 0.000 0.208 106 L C 2.511 179.150 176.870 -0.385 0.000 1.077 106 L CA 0.861 55.642 54.840 -0.097 0.000 0.747 106 L CB -0.688 41.395 42.059 0.041 0.000 0.896 106 L HN 0.090 nan 8.230 nan 0.000 0.432 107 V N -0.411 119.279 119.914 -0.373 0.000 2.295 107 V HA -0.281 3.837 4.120 -0.002 0.000 0.246 107 V C 2.589 178.469 176.094 -0.357 0.000 1.049 107 V CA 2.378 64.445 62.300 -0.388 0.000 1.024 107 V CB -0.698 30.897 31.823 -0.380 0.000 0.648 107 V HN 0.484 nan 8.190 nan 0.000 0.447 108 T N 0.534 114.924 114.554 -0.273 0.000 2.684 108 T HA -0.158 4.190 4.350 -0.002 0.000 0.267 108 T C 1.873 176.377 174.700 -0.326 0.000 1.036 108 T CA 1.719 63.683 62.100 -0.227 0.000 1.148 108 T CB -0.321 68.467 68.868 -0.134 0.000 0.863 108 T HN 0.301 nan 8.240 nan 0.000 0.436 109 L N 0.740 121.747 121.223 -0.359 0.000 2.056 109 L HA -0.055 4.284 4.340 -0.002 0.000 0.207 109 L C 3.100 179.611 176.870 -0.598 0.000 1.078 109 L CA 1.147 55.759 54.840 -0.379 0.000 0.749 109 L CB -0.771 41.226 42.059 -0.103 0.000 0.901 109 L HN 0.237 nan 8.230 nan 0.000 0.433 110 A N 0.409 122.580 122.820 -1.082 0.000 1.883 110 A HA -0.269 4.050 4.320 -0.002 0.000 0.217 110 A C 2.553 179.841 177.584 -0.493 0.000 1.186 110 A CA 2.370 53.733 52.037 -1.123 0.000 0.624 110 A CB -0.816 17.547 19.000 -1.061 0.000 0.822 110 A HN 0.532 nan 8.150 nan 0.000 0.444 111 S N -1.281 114.156 115.700 -0.439 0.000 2.406 111 S HA -0.161 4.308 4.470 -0.002 0.000 0.228 111 S C 1.741 176.080 174.600 -0.435 0.000 1.020 111 S CA 1.196 59.164 58.200 -0.387 0.000 0.965 111 S CB -0.755 62.206 63.200 -0.399 0.000 0.798 111 S HN 0.711 nan 8.310 nan 0.000 0.488 112 H N 0.474 119.331 119.070 -0.356 0.000 2.544 112 H HA 0.366 4.920 4.556 -0.003 0.000 0.269 112 H C 0.215 175.448 175.328 -0.158 0.000 0.970 112 H CA 0.647 56.516 56.048 -0.299 0.000 1.219 112 H CB 0.316 29.744 29.762 -0.556 0.000 1.421 112 H HN 0.383 nan 8.280 nan 0.000 0.555 113 L N 2.118 123.312 121.223 -0.047 0.000 2.725 113 L HA 0.179 4.518 4.340 -0.002 0.000 0.270 113 L C -1.689 175.219 176.870 0.063 0.000 1.422 113 L CA -1.144 53.722 54.840 0.044 0.000 0.770 113 L CB 1.659 43.785 42.059 0.112 0.000 1.081 113 L HN -0.069 nan 8.230 nan 0.000 0.527 114 P HA -0.145 nan 4.420 nan 0.000 0.216 114 P C 1.331 178.686 177.300 0.090 0.000 1.150 114 P CA 1.284 64.407 63.100 0.039 0.000 0.837 114 P CB 0.485 32.182 31.700 -0.005 0.000 0.786 115 S N -0.394 115.351 115.700 0.074 0.000 2.414 115 S HA -0.054 4.415 4.470 -0.002 0.000 0.227 115 S C 1.487 176.140 174.600 0.088 0.000 1.022 115 S CA 1.053 59.296 58.200 0.071 0.000 0.958 115 S CB -0.510 62.721 63.200 0.051 0.000 0.797 115 S HN 0.241 nan 8.310 nan 0.000 0.493 116 D N -0.132 120.337 120.400 0.115 0.000 2.346 116 D HA 0.086 4.725 4.640 -0.002 0.000 0.206 116 D C 0.043 176.435 176.300 0.153 0.000 1.001 116 D CA 0.224 54.293 54.000 0.116 0.000 0.871 116 D CB 0.017 40.887 40.800 0.118 0.000 0.943 116 D HN 0.306 nan 8.370 nan 0.000 0.518 117 F N 3.238 123.208 119.950 0.034 0.000 2.626 117 F HA 0.087 4.612 4.527 -0.003 0.000 0.353 117 F C 0.832 176.668 175.800 0.061 0.000 1.230 117 F CA -0.511 57.514 58.000 0.041 0.000 1.298 117 F CB -0.274 38.729 39.000 0.005 0.000 1.670 117 F HN -0.282 nan 8.300 nan 0.000 0.633 118 T N 1.241 115.755 114.554 -0.067 0.000 2.816 118 T HA 0.284 4.632 4.350 -0.002 0.000 0.282 118 T C -1.673 172.967 174.700 -0.101 0.000 0.993 118 T CA -1.693 60.385 62.100 -0.036 0.000 0.994 118 T CB 1.301 70.155 68.868 -0.024 0.000 1.025 118 T HN 0.112 nan 8.240 nan 0.000 0.529 119 P HA -0.015 nan 4.420 nan 0.000 0.218 119 P C 1.571 178.811 177.300 -0.100 0.000 1.148 119 P CA 1.377 64.449 63.100 -0.048 0.000 0.822 119 P CB -0.286 31.397 31.700 -0.027 0.000 0.784 120 A N -0.897 121.874 122.820 -0.082 0.000 1.929 120 A HA -0.109 4.209 4.320 -0.002 0.000 0.216 120 A C 2.301 179.829 177.584 -0.093 0.000 1.176 120 A CA 1.477 53.468 52.037 -0.076 0.000 0.628 120 A CB -1.505 17.465 19.000 -0.049 0.000 0.816 120 A HN 0.025 nan 8.150 nan 0.000 0.444 121 V N -0.521 119.314 119.914 -0.133 0.000 2.379 121 V HA -0.253 3.865 4.120 -0.002 0.000 0.245 121 V C 2.387 178.344 176.094 -0.227 0.000 1.044 121 V CA 2.101 64.307 62.300 -0.156 0.000 1.036 121 V CB -0.987 30.740 31.823 -0.161 0.000 0.664 121 V HN 0.857 nan 8.190 nan 0.000 0.453 122 H N 0.317 119.035 119.070 -0.588 0.000 2.319 122 H HA -0.213 4.341 4.556 -0.003 0.000 0.299 122 H C 2.251 177.479 175.328 -0.168 0.000 1.092 122 H CA 1.554 57.246 56.048 -0.593 0.000 1.302 122 H CB 0.107 29.512 29.762 -0.595 0.000 1.373 122 H HN 0.419 nan 8.280 nan 0.000 0.497 123 A N 0.314 123.075 122.820 -0.099 0.000 1.858 123 A HA -0.187 4.132 4.320 -0.002 0.000 0.216 123 A C 2.627 180.216 177.584 0.009 0.000 1.190 123 A CA 1.890 53.876 52.037 -0.086 0.000 0.617 123 A CB -0.885 18.051 19.000 -0.106 0.000 0.827 123 A HN 0.527 nan 8.150 nan 0.000 0.443 124 S N -0.002 115.702 115.700 0.006 0.000 2.370 124 S HA -0.116 4.353 4.470 -0.002 0.000 0.226 124 S C 1.834 176.503 174.600 0.115 0.000 1.033 124 S CA 1.510 59.734 58.200 0.039 0.000 1.011 124 S CB -0.501 62.702 63.200 0.005 0.000 0.852 124 S HN 0.487 nan 8.310 nan 0.000 0.457 125 L N 1.019 122.326 121.223 0.141 0.000 2.046 125 L HA -0.168 4.171 4.340 -0.002 0.000 0.208 125 L C 2.416 179.458 176.870 0.286 0.000 1.077 125 L CA 1.534 56.531 54.840 0.262 0.000 0.747 125 L CB -0.585 41.638 42.059 0.273 0.000 0.896 125 L HN 0.294 nan 8.230 nan 0.000 0.432 126 D N 0.087 120.627 120.400 0.233 0.000 2.097 126 D HA -0.193 4.446 4.640 -0.002 0.000 0.195 126 D C 2.177 178.551 176.300 0.123 0.000 0.989 126 D CA 1.305 55.422 54.000 0.196 0.000 0.827 126 D CB 0.183 41.106 40.800 0.205 0.000 0.966 126 D HN 0.084 nan 8.370 nan 0.000 0.456 127 K N -0.758 119.708 120.400 0.109 0.000 2.063 127 K HA -0.153 4.166 4.320 -0.002 0.000 0.208 127 K C 2.045 178.705 176.600 0.101 0.000 1.048 127 K CA 1.178 57.513 56.287 0.080 0.000 0.928 127 K CB -0.374 32.166 32.500 0.066 0.000 0.713 127 K HN 0.220 nan 8.250 nan 0.000 0.442 128 F N 1.845 121.794 119.950 -0.002 0.000 2.102 128 F HA -0.164 4.362 4.527 -0.002 0.000 0.298 128 F C 1.654 177.439 175.800 -0.025 0.000 1.105 128 F CA 1.391 59.377 58.000 -0.023 0.000 1.239 128 F CB -0.361 38.621 39.000 -0.031 0.000 0.991 128 F HN -0.119 nan 8.300 nan 0.000 0.474 129 L N 0.198 121.285 121.223 -0.226 0.000 2.093 129 L HA -0.129 4.210 4.340 -0.002 0.000 0.208 129 L C 2.844 179.594 176.870 -0.200 0.000 1.085 129 L CA 1.064 55.707 54.840 -0.329 0.000 0.755 129 L CB -1.354 40.648 42.059 -0.095 0.000 0.904 129 L HN 0.271 nan 8.230 nan 0.000 0.435 130 A N 0.406 123.169 122.820 -0.095 0.000 1.933 130 A HA -0.234 4.085 4.320 -0.002 0.000 0.218 130 A C 2.060 179.566 177.584 -0.130 0.000 1.175 130 A CA 2.097 54.087 52.037 -0.078 0.000 0.628 130 A CB -0.763 18.216 19.000 -0.033 0.000 0.814 130 A HN 0.537 nan 8.150 nan 0.000 0.444 131 N N -0.298 118.317 118.700 -0.141 0.000 2.142 131 N HA -0.097 4.641 4.740 -0.002 0.000 0.186 131 N C 1.646 177.034 175.510 -0.204 0.000 1.023 131 N CA 1.224 54.189 53.050 -0.142 0.000 0.852 131 N CB -0.192 38.246 38.487 -0.080 0.000 0.998 131 N HN 0.265 nan 8.380 nan 0.000 0.424 132 V N 1.109 120.837 119.914 -0.310 0.000 2.287 132 V HA -0.252 3.866 4.120 -0.002 0.000 0.248 132 V C 2.240 178.170 176.094 -0.274 0.000 1.053 132 V CA 1.664 63.776 62.300 -0.313 0.000 1.027 132 V CB -0.622 30.918 31.823 -0.472 0.000 0.646 132 V HN 0.278 nan 8.190 nan 0.000 0.447 133 S N -0.423 115.116 115.700 -0.268 0.000 2.370 133 S HA -0.241 4.228 4.470 -0.002 0.000 0.226 133 S C 2.072 176.367 174.600 -0.507 0.000 1.033 133 S CA 2.063 60.004 58.200 -0.431 0.000 1.011 133 S CB -0.522 62.557 63.200 -0.202 0.000 0.852 133 S HN 0.699 nan 8.310 nan 0.000 0.457 134 T N 2.160 116.536 114.554 -0.297 0.000 2.684 134 T HA -0.087 4.262 4.350 -0.002 0.000 0.267 134 T C 1.948 176.521 174.700 -0.212 0.000 1.036 134 T CA 1.354 63.315 62.100 -0.233 0.000 1.148 134 T CB -0.513 68.257 68.868 -0.163 0.000 0.863 134 T HN 0.185 nan 8.240 nan 0.000 0.436 135 V N 1.736 121.533 119.914 -0.195 0.000 2.252 135 V HA -0.145 3.973 4.120 -0.002 0.000 0.249 135 V C 2.450 178.530 176.094 -0.023 0.000 1.056 135 V CA 1.587 63.821 62.300 -0.110 0.000 1.022 135 V CB -0.654 31.108 31.823 -0.101 0.000 0.641 135 V HN 0.478 nan 8.190 nan 0.000 0.445 136 L N 0.562 121.670 121.223 -0.191 0.000 2.465 136 L HA -0.068 4.270 4.340 -0.002 0.000 0.224 136 L C 2.234 178.971 176.870 -0.222 0.000 1.145 136 L CA 1.777 56.506 54.840 -0.185 0.000 0.834 136 L CB -0.904 40.965 42.059 -0.317 0.000 0.944 136 L HN 0.623 nan 8.230 nan 0.000 0.451 137 T N -5.830 108.519 114.554 -0.342 0.000 3.054 137 T HA 0.154 4.502 4.350 -0.002 0.000 0.255 137 T C 0.734 175.380 174.700 -0.091 0.000 1.035 137 T CA -0.252 61.703 62.100 -0.240 0.000 0.941 137 T CB 0.326 68.979 68.868 -0.358 0.000 1.026 137 T HN -0.022 nan 8.240 nan 0.000 0.533 138 S N 1.589 117.285 115.700 -0.007 0.000 2.489 138 S HA 0.463 4.932 4.470 -0.002 0.000 0.291 138 S C -0.378 174.318 174.600 0.161 0.000 1.151 138 S CA -0.874 57.373 58.200 0.078 0.000 1.082 138 S CB 1.261 64.537 63.200 0.125 0.000 1.019 138 S HN 0.334 nan 8.310 nan 0.000 0.492 139 K N 2.747 123.179 120.400 0.053 0.000 2.268 139 K HA 0.250 4.569 4.320 -0.002 0.000 0.276 139 K C -0.519 176.175 176.600 0.157 0.000 1.080 139 K CA -0.255 56.025 56.287 -0.012 0.000 0.910 139 K CB 0.406 32.742 32.500 -0.272 0.000 1.163 139 K HN 0.842 nan 8.250 nan 0.000 0.465 140 Y N 0.331 120.699 120.300 0.113 0.000 2.672 140 Y HA 0.308 4.854 4.550 -0.005 0.000 0.252 140 Y C -0.198 175.735 175.900 0.056 0.000 1.132 140 Y CA -1.155 56.979 58.100 0.056 0.000 1.228 140 Y CB 0.252 38.725 38.460 0.021 0.000 1.310 140 Y HN 0.249 nan 8.280 nan 0.000 0.549 141 R N 0.000 120.422 120.500 -0.130 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 141 R CA 0.000 56.049 56.100 -0.086 0.000 0.921 141 R CB 0.000 30.177 30.300 -0.206 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535