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 1v9u_1_1 DATA FIRST_RESID 15 DATA SEQUENCE LVVPNINSSN PTTSNSAPAL DAAETGHTSS VQPEDVIETR YVQTSQTRDE DATA SEQUENCE MSLESFLGRS GCIHESKLEV TLANYNKENF TVWAINLQEM AQIRRKFELF DATA SEQUENCE TYTRFDSEIT LVPCISALSQ DIGHITMQYM YVPPGAPVPN SRDDYAWQSG DATA SEQUENCE TNASVFWQHG QAYPRFSLPF LSVASAYYMF YDGYDEQDQN YGTANTNNMG DATA SEQUENCE SLCSRIVTEK HIHKVHIMTR IYHKAKHVKA WCPRPPRALE YTRAHRTNFK DATA SEQUENCE IEDRSIQTAI VTRPIITTA 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 15 L HA 0.000 nan 4.340 nan 0.000 0.249 15 L C 0.000 176.862 176.870 -0.013 0.000 1.165 15 L CA 0.000 54.832 54.840 -0.014 0.000 0.813 15 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 16 V N 2.725 122.631 119.914 -0.012 0.000 3.109 16 V HA 0.564 4.684 4.120 -0.000 0.000 0.317 16 V C 0.137 176.221 176.094 -0.015 0.000 1.074 16 V CA -0.568 61.725 62.300 -0.012 0.000 1.033 16 V CB 1.879 33.697 31.823 -0.009 0.000 1.111 16 V HN 0.460 nan 8.190 nan 0.000 0.458 17 V N 0.067 119.972 119.914 -0.015 0.000 2.483 17 V HA 0.647 4.767 4.120 -0.000 0.000 0.295 17 V C -2.127 173.953 176.094 -0.023 0.000 1.035 17 V CA -1.988 60.300 62.300 -0.019 0.000 0.896 17 V CB 1.029 32.841 31.823 -0.018 0.000 0.986 17 V HN 0.804 nan 8.190 nan 0.000 0.447 18 P HA 0.186 nan 4.420 nan 0.000 0.271 18 P C -0.570 176.700 177.300 -0.050 0.000 1.244 18 P CA -0.122 62.953 63.100 -0.041 0.000 0.793 18 P CB 0.701 32.374 31.700 -0.044 0.000 0.984 19 N N -0.487 118.167 118.700 -0.076 0.000 2.502 19 N HA 0.439 5.179 4.740 -0.000 0.000 0.280 19 N C -0.593 174.831 175.510 -0.144 0.000 1.223 19 N CA -0.780 52.209 53.050 -0.101 0.000 0.966 19 N CB 0.571 38.982 38.487 -0.127 0.000 1.203 19 N HN 0.247 nan 8.380 nan 0.000 0.565 20 I N 1.693 122.168 120.570 -0.159 0.000 2.339 20 I HA 0.169 4.339 4.170 -0.000 0.000 0.290 20 I C -0.127 175.824 176.117 -0.277 0.000 0.994 20 I CA -0.539 60.667 61.300 -0.156 0.000 1.191 20 I CB 0.668 38.622 38.000 -0.077 0.000 1.343 20 I HN 0.329 nan 8.210 nan 0.000 0.458 21 N N 3.511 122.053 118.700 -0.263 0.000 2.513 21 N HA 0.141 4.881 4.740 -0.000 0.000 0.274 21 N C -0.025 175.418 175.510 -0.111 0.000 1.189 21 N CA -0.316 52.554 53.050 -0.299 0.000 0.975 21 N CB 1.238 39.606 38.487 -0.198 0.000 1.157 21 N HN 0.519 nan 8.380 nan 0.000 0.465 22 S N 0.056 115.750 115.700 -0.009 0.000 2.564 22 S HA 0.165 4.635 4.470 -0.000 0.000 0.278 22 S C 0.137 174.752 174.600 0.025 0.000 1.333 22 S CA -0.331 57.907 58.200 0.064 0.000 1.048 22 S CB 0.339 63.623 63.200 0.140 0.000 0.900 22 S HN 0.526 nan 8.310 nan 0.000 0.505 23 S N 3.288 119.000 115.700 0.020 0.000 2.689 23 S HA 0.656 5.126 4.470 -0.000 0.000 0.306 23 S C -1.144 173.464 174.600 0.014 0.000 1.104 23 S CA -0.846 57.360 58.200 0.009 0.000 0.973 23 S CB 0.767 63.967 63.200 -0.000 0.000 1.121 23 S HN 0.854 nan 8.310 nan 0.000 0.523 24 N N 1.645 120.350 118.700 0.009 0.000 2.262 24 N HA 0.454 5.194 4.740 -0.000 0.000 0.295 24 N C -2.948 172.565 175.510 0.005 0.000 1.161 24 N CA -1.381 51.674 53.050 0.009 0.000 0.767 24 N CB 1.740 40.233 38.487 0.010 0.000 1.499 24 N HN 0.461 nan 8.380 nan 0.000 0.476 25 P HA -0.047 nan 4.420 nan 0.000 0.243 25 P C 0.176 177.477 177.300 0.002 0.000 1.134 25 P CA 0.258 63.360 63.100 0.003 0.000 1.109 25 P CB -0.847 30.855 31.700 0.004 0.000 1.140 26 T N 0.174 114.728 114.554 0.001 0.000 2.816 26 T HA 0.410 4.760 4.350 -0.000 0.000 0.282 26 T C 0.451 175.151 174.700 -0.000 0.000 0.993 26 T CA -0.288 61.812 62.100 -0.000 0.000 0.994 26 T CB 0.602 69.469 68.868 -0.002 0.000 1.025 26 T HN 0.283 nan 8.240 nan 0.000 0.529 27 T N 0.525 115.078 114.554 -0.001 0.000 4.469 27 T HA 0.264 4.614 4.350 -0.000 0.000 0.289 27 T C 0.189 174.888 174.700 -0.001 0.000 0.921 27 T CA -0.388 61.712 62.100 -0.001 0.000 1.040 27 T CB -0.534 68.335 68.868 -0.000 0.000 0.995 27 T HN 0.964 nan 8.240 nan 0.000 0.461 28 S N 0.427 116.126 115.700 -0.002 0.000 2.645 28 S HA 0.396 4.866 4.470 -0.000 0.000 0.266 28 S C 1.073 175.671 174.600 -0.003 0.000 1.258 28 S CA -0.463 57.736 58.200 -0.002 0.000 0.990 28 S CB 1.206 64.404 63.200 -0.003 0.000 0.967 28 S HN 0.180 nan 8.310 nan 0.000 0.556 29 N N 0.335 119.034 118.700 -0.003 0.000 2.409 29 N HA 0.009 4.749 4.740 -0.000 0.000 0.179 29 N C 0.351 175.858 175.510 -0.004 0.000 1.032 29 N CA 0.485 53.533 53.050 -0.003 0.000 0.898 29 N CB 0.084 38.569 38.487 -0.003 0.000 0.971 29 N HN 0.582 nan 8.380 nan 0.000 0.441 30 S N -0.452 115.245 115.700 -0.005 0.000 2.513 30 S HA 0.635 5.105 4.470 -0.000 0.000 0.276 30 S C -0.678 173.919 174.600 -0.006 0.000 1.254 30 S CA -0.758 57.439 58.200 -0.006 0.000 1.053 30 S CB 0.821 64.016 63.200 -0.007 0.000 0.958 30 S HN 0.273 nan 8.310 nan 0.000 0.491 31 A N 6.564 129.380 122.820 -0.006 0.000 2.316 31 A HA 0.583 4.903 4.320 -0.000 0.000 0.324 31 A C -1.384 176.196 177.584 -0.007 0.000 1.375 31 A CA -1.327 50.707 52.037 -0.006 0.000 0.882 31 A CB 0.632 19.630 19.000 -0.004 0.000 1.152 31 A HN 0.782 nan 8.150 nan 0.000 0.512 32 P HA -0.000 nan 4.420 nan 0.000 0.226 32 P C 1.376 178.671 177.300 -0.008 0.000 1.161 32 P CA 1.206 64.300 63.100 -0.010 0.000 0.804 32 P CB 0.378 32.071 31.700 -0.012 0.000 0.829 33 A N 0.698 123.515 122.820 -0.006 0.000 1.902 33 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 33 A C 1.556 179.138 177.584 -0.003 0.000 1.181 33 A CA 0.735 52.769 52.037 -0.004 0.000 0.623 33 A CB -1.256 17.742 19.000 -0.004 0.000 0.818 33 A HN 0.180 nan 8.150 nan 0.000 0.443 34 L N 0.455 121.676 121.223 -0.003 0.000 2.360 34 L HA 0.350 4.690 4.340 -0.000 0.000 0.276 34 L C 0.057 176.926 176.870 -0.001 0.000 1.121 34 L CA -0.264 54.576 54.840 -0.001 0.000 0.845 34 L CB 0.783 42.842 42.059 -0.001 0.000 1.143 34 L HN 0.457 nan 8.230 nan 0.000 0.452 35 D N 2.024 122.426 120.400 0.002 0.000 3.344 35 D HA 0.768 5.408 4.640 -0.000 0.000 0.308 35 D C -1.647 174.659 176.300 0.010 0.000 1.356 35 D CA -0.303 53.699 54.000 0.004 0.000 0.998 35 D CB 1.645 42.448 40.800 0.005 0.000 1.370 35 D HN 0.445 nan 8.370 nan 0.000 0.610 36 A N -0.385 122.446 122.820 0.018 0.000 2.497 36 A HA 0.641 4.961 4.320 -0.000 0.000 0.280 36 A C -0.095 177.510 177.584 0.035 0.000 1.065 36 A CA 0.188 52.239 52.037 0.023 0.000 0.781 36 A CB 1.084 20.097 19.000 0.022 0.000 1.289 36 A HN 0.587 nan 8.150 nan 0.000 0.415 37 A N 1.664 124.501 122.820 0.028 0.000 2.168 37 A HA 0.106 4.426 4.320 -0.000 0.000 0.215 37 A C 1.396 178.995 177.584 0.025 0.000 1.152 37 A CA 1.626 53.681 52.037 0.029 0.000 0.716 37 A CB -0.265 18.744 19.000 0.016 0.000 0.794 37 A HN 0.817 nan 8.150 nan 0.000 0.465 38 E N 0.058 120.273 120.200 0.024 0.000 2.160 38 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 38 E C 2.223 178.837 176.600 0.022 0.000 0.991 38 E CA 1.870 58.280 56.400 0.018 0.000 0.810 38 E CB -0.655 29.056 29.700 0.018 0.000 0.742 38 E HN 0.833 nan 8.360 nan 0.000 0.466 39 T N -3.070 111.517 114.554 0.054 0.000 2.665 39 T HA -0.139 4.211 4.350 -0.000 0.000 0.268 39 T C 1.841 176.527 174.700 -0.023 0.000 1.035 39 T CA 1.373 63.526 62.100 0.088 0.000 1.151 39 T CB -0.511 68.521 68.868 0.274 0.000 0.862 39 T HN 0.368 nan 8.240 nan 0.000 0.438 40 G N 0.433 109.206 108.800 -0.046 0.000 2.175 40 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.182 40 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.182 40 G C -0.191 174.575 174.900 -0.224 0.000 1.003 40 G CA -0.089 44.926 45.100 -0.141 0.000 0.666 40 G HN 0.841 nan 8.290 nan 0.000 0.506 41 H N 0.187 119.256 119.070 -0.002 0.000 2.502 41 H HA 0.637 5.193 4.556 -0.000 0.000 0.338 41 H C -0.006 175.319 175.328 -0.005 0.000 1.155 41 H CA 0.070 56.116 56.048 -0.003 0.000 1.237 41 H CB 1.420 31.180 29.762 -0.002 0.000 1.534 41 H HN 0.038 nan 8.280 nan 0.000 0.523 42 T N 1.944 116.574 114.554 0.127 0.000 2.875 42 T HA 0.044 4.394 4.350 -0.000 0.000 0.307 42 T C 0.225 174.957 174.700 0.053 0.000 1.013 42 T CA -0.362 61.775 62.100 0.062 0.000 0.970 42 T CB -0.007 68.882 68.868 0.034 0.000 0.986 42 T HN 0.603 nan 8.240 nan 0.000 0.536 43 S N 3.358 119.084 115.700 0.042 0.000 3.746 43 S HA -0.110 4.360 4.470 -0.000 0.000 0.446 43 S C 0.947 175.553 174.600 0.009 0.000 1.133 43 S CA -0.060 58.153 58.200 0.022 0.000 1.060 43 S CB -0.138 63.070 63.200 0.014 0.000 0.729 43 S HN 0.703 nan 8.310 nan 0.000 0.510 44 S N 5.495 121.195 115.700 0.000 0.000 3.919 44 S HA 0.393 4.863 4.470 -0.000 0.000 0.245 44 S C -0.297 174.296 174.600 -0.011 0.000 1.344 44 S CA -0.750 57.446 58.200 -0.007 0.000 0.896 44 S CB -0.572 62.620 63.200 -0.014 0.000 1.557 44 S HN 0.524 nan 8.310 nan 0.000 0.468 45 V N 4.746 124.654 119.914 -0.009 0.000 2.581 45 V HA 0.599 4.719 4.120 -0.000 0.000 0.303 45 V C -0.471 175.615 176.094 -0.013 0.000 1.041 45 V CA -0.897 61.397 62.300 -0.011 0.000 0.907 45 V CB 1.973 33.791 31.823 -0.008 0.000 0.994 45 V HN 0.535 nan 8.190 nan 0.000 0.442 46 Q N 3.049 122.840 119.800 -0.016 0.000 2.413 46 Q HA 0.451 4.791 4.340 -0.000 0.000 0.276 46 Q C -2.074 173.915 176.000 -0.018 0.000 1.099 46 Q CA -2.221 53.571 55.803 -0.019 0.000 0.814 46 Q CB 1.754 30.477 28.738 -0.024 0.000 1.379 46 Q HN 0.260 nan 8.270 nan 0.000 0.436 47 P HA -0.306 nan 4.420 nan 0.000 0.222 47 P C 0.588 177.880 177.300 -0.014 0.000 1.147 47 P CA 2.002 65.093 63.100 -0.015 0.000 0.958 47 P CB 0.384 32.073 31.700 -0.017 0.000 0.788 48 E N -0.598 119.591 120.200 -0.020 0.000 2.113 48 E HA -0.245 4.105 4.350 -0.000 0.000 0.210 48 E C 1.724 178.316 176.600 -0.013 0.000 1.040 48 E CA 1.881 58.270 56.400 -0.018 0.000 0.847 48 E CB -1.046 28.638 29.700 -0.027 0.000 0.755 48 E HN 0.400 nan 8.360 nan 0.000 0.459 49 D N -0.415 119.976 120.400 -0.014 0.000 2.315 49 D HA -0.113 4.527 4.640 -0.000 0.000 0.211 49 D C 1.105 177.400 176.300 -0.008 0.000 0.977 49 D CA 0.943 54.937 54.000 -0.011 0.000 0.894 49 D CB 0.209 41.002 40.800 -0.012 0.000 0.910 49 D HN 0.119 nan 8.370 nan 0.000 0.490 50 V N 0.485 120.395 119.914 -0.007 0.000 3.432 50 V HA 0.181 4.301 4.120 -0.000 0.000 0.298 50 V C 0.428 176.521 176.094 -0.003 0.000 1.464 50 V CA -0.086 62.211 62.300 -0.005 0.000 1.046 50 V CB 0.381 32.201 31.823 -0.005 0.000 0.887 50 V HN 0.106 nan 8.190 nan 0.000 0.441 51 I N -3.051 117.518 120.570 -0.003 0.000 2.715 51 I HA 0.473 4.643 4.170 -0.000 0.000 0.288 51 I C -0.573 175.545 176.117 0.002 0.000 1.371 51 I CA -0.697 60.603 61.300 0.000 0.000 1.056 51 I CB 1.687 39.687 38.000 0.000 0.000 1.339 51 I HN -0.132 nan 8.210 nan 0.000 0.425 52 E N 3.800 124.002 120.200 0.004 0.000 2.734 52 E HA 0.008 4.358 4.350 -0.000 0.000 0.235 52 E C 0.051 176.657 176.600 0.010 0.000 1.107 52 E CA 0.587 56.991 56.400 0.008 0.000 0.951 52 E CB 0.483 30.188 29.700 0.009 0.000 0.955 52 E HN 0.602 nan 8.360 nan 0.000 0.515 53 T N 2.576 117.137 114.554 0.011 0.000 2.923 53 T HA 0.296 4.646 4.350 -0.000 0.000 0.281 53 T C 0.284 175.003 174.700 0.032 0.000 0.995 53 T CA -0.770 61.339 62.100 0.015 0.000 0.985 53 T CB 1.283 70.153 68.868 0.005 0.000 1.114 53 T HN 0.280 nan 8.240 nan 0.000 0.548 54 R N 0.249 120.774 120.500 0.042 0.000 2.542 54 R HA 0.318 4.658 4.340 -0.000 0.000 0.227 54 R C -1.161 175.214 176.300 0.126 0.000 1.257 54 R CA -0.471 55.675 56.100 0.076 0.000 1.053 54 R CB 0.335 30.676 30.300 0.067 0.000 1.463 54 R HN 0.783 nan 8.270 nan 0.000 0.550 55 Y N 0.646 120.944 120.300 -0.003 0.000 2.326 55 Y HA 0.413 4.963 4.550 -0.000 0.000 0.329 55 Y C -1.466 174.432 175.900 -0.003 0.000 0.973 55 Y CA -0.805 57.294 58.100 -0.003 0.000 1.162 55 Y CB 1.507 39.965 38.460 -0.003 0.000 1.147 55 Y HN 0.098 nan 8.280 nan 0.000 0.456 56 V N 6.113 126.171 119.914 0.239 0.000 2.656 56 V HA 0.260 4.380 4.120 -0.000 0.000 0.307 56 V C -0.664 175.521 176.094 0.151 0.000 1.051 56 V CA -0.828 61.595 62.300 0.204 0.000 0.893 56 V CB 1.962 33.832 31.823 0.079 0.000 0.999 56 V HN 0.728 nan 8.190 nan 0.000 0.426 57 Q N 2.633 122.546 119.800 0.188 0.000 2.810 57 Q HA 0.232 4.571 4.340 -0.000 0.000 0.236 57 Q C 0.364 176.401 176.000 0.063 0.000 1.278 57 Q CA -0.351 55.534 55.803 0.137 0.000 1.065 57 Q CB 0.696 29.529 28.738 0.157 0.000 1.364 57 Q HN 0.959 nan 8.270 nan 0.000 0.570 58 T N -2.143 112.429 114.554 0.031 0.000 2.934 58 T HA 0.013 4.363 4.350 -0.000 0.000 0.306 58 T C 1.307 176.015 174.700 0.013 0.000 1.042 58 T CA 0.088 62.197 62.100 0.015 0.000 1.145 58 T CB 1.229 70.096 68.868 -0.001 0.000 0.982 58 T HN 0.445 nan 8.240 nan 0.000 0.544 59 S N 1.715 117.422 115.700 0.012 0.000 2.460 59 S HA 0.081 4.551 4.470 -0.000 0.000 0.226 59 S C 0.616 175.219 174.600 0.003 0.000 1.057 59 S CA -0.427 57.779 58.200 0.009 0.000 0.948 59 S CB -0.615 62.591 63.200 0.010 0.000 0.822 59 S HN 0.784 nan 8.310 nan 0.000 0.512 60 Q N 1.518 121.319 119.800 0.002 0.000 2.957 60 Q HA 0.068 4.408 4.340 -0.000 0.000 0.402 60 Q C -0.185 175.812 176.000 -0.004 0.000 1.247 60 Q CA 1.196 56.998 55.803 -0.002 0.000 1.099 60 Q CB -0.087 28.648 28.738 -0.004 0.000 1.215 60 Q HN 0.438 nan 8.270 nan 0.000 0.516 61 T N 0.983 115.534 114.554 -0.005 0.000 2.893 61 T HA 0.504 4.854 4.350 -0.000 0.000 0.293 61 T C -0.080 174.615 174.700 -0.009 0.000 1.027 61 T CA -0.812 61.284 62.100 -0.006 0.000 0.988 61 T CB 0.955 69.821 68.868 -0.004 0.000 1.043 61 T HN 0.589 nan 8.240 nan 0.000 0.461 62 R N 1.970 122.462 120.500 -0.013 0.000 2.359 62 R HA 0.148 4.488 4.340 -0.000 0.000 0.231 62 R C 0.986 177.278 176.300 -0.014 0.000 0.913 62 R CA -0.226 55.864 56.100 -0.017 0.000 1.075 62 R CB 0.193 30.479 30.300 -0.023 0.000 1.087 62 R HN 0.613 nan 8.270 nan 0.000 0.515 63 D N 1.775 122.170 120.400 -0.009 0.000 2.160 63 D HA -0.277 4.363 4.640 -0.000 0.000 0.189 63 D C 1.516 177.817 176.300 0.001 0.000 1.003 63 D CA 1.559 55.556 54.000 -0.005 0.000 0.846 63 D CB -0.002 40.797 40.800 -0.001 0.000 0.949 63 D HN 0.331 nan 8.370 nan 0.000 0.446 64 E N -0.115 120.089 120.200 0.006 0.000 2.171 64 E HA -0.151 4.199 4.350 -0.000 0.000 0.197 64 E C 1.799 178.411 176.600 0.020 0.000 0.997 64 E CA 0.825 57.237 56.400 0.020 0.000 0.810 64 E CB -0.056 29.657 29.700 0.022 0.000 0.738 64 E HN 0.272 nan 8.360 nan 0.000 0.467 65 M N 0.997 120.592 119.600 -0.009 0.000 2.691 65 M HA 0.014 4.494 4.480 -0.000 0.000 0.227 65 M C 0.588 176.864 176.300 -0.041 0.000 1.120 65 M CA -0.114 55.160 55.300 -0.042 0.000 1.034 65 M CB 0.051 32.614 32.600 -0.062 0.000 1.675 65 M HN -0.019 nan 8.290 nan 0.000 0.514 66 S N -0.122 115.572 115.700 -0.010 0.000 2.592 66 S HA 0.255 4.725 4.470 -0.000 0.000 0.271 66 S C 1.061 175.668 174.600 0.011 0.000 1.326 66 S CA -0.762 57.430 58.200 -0.014 0.000 1.024 66 S CB 1.201 64.394 63.200 -0.011 0.000 0.921 66 S HN 0.404 nan 8.310 nan 0.000 0.527 67 L N 0.609 121.820 121.223 -0.021 0.000 2.042 67 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 67 L C 2.845 179.721 176.870 0.009 0.000 1.076 67 L CA 1.956 56.787 54.840 -0.015 0.000 0.749 67 L CB -0.646 41.328 42.059 -0.141 0.000 0.893 67 L HN 0.833 nan 8.230 nan 0.000 0.432 68 E N -0.600 119.593 120.200 -0.011 0.000 2.265 68 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 68 E C 2.190 178.806 176.600 0.027 0.000 0.996 68 E CA 1.202 57.604 56.400 0.003 0.000 0.832 68 E CB 0.038 29.744 29.700 0.010 0.000 0.756 68 E HN 0.288 nan 8.360 nan 0.000 0.491 69 S N -1.513 114.221 115.700 0.058 0.000 2.486 69 S HA 0.036 4.506 4.470 -0.000 0.000 0.220 69 S C 1.437 176.121 174.600 0.140 0.000 1.011 69 S CA -0.064 58.182 58.200 0.076 0.000 0.921 69 S CB -0.301 62.941 63.200 0.071 0.000 0.785 69 S HN 0.322 nan 8.310 nan 0.000 0.517 70 F N 2.844 122.773 119.950 -0.035 0.000 2.049 70 F HA 0.316 4.843 4.527 -0.000 0.000 0.288 70 F C 1.589 177.364 175.800 -0.042 0.000 1.141 70 F CA 1.222 59.205 58.000 -0.027 0.000 1.165 70 F CB -0.635 38.351 39.000 -0.023 0.000 1.012 70 F HN 0.130 nan 8.300 nan 0.000 0.475 71 L N 0.061 121.187 121.223 -0.163 0.000 2.622 71 L HA 0.088 4.428 4.340 -0.000 0.000 0.233 71 L C 2.049 178.842 176.870 -0.128 0.000 1.156 71 L CA 0.645 55.300 54.840 -0.308 0.000 0.866 71 L CB -1.546 40.197 42.059 -0.525 0.000 0.980 71 L HN 0.347 nan 8.230 nan 0.000 0.448 72 G N 0.560 109.320 108.800 -0.067 0.000 3.061 72 G HA2 0.026 3.986 3.960 -0.000 0.000 0.208 72 G HA3 0.026 3.986 3.960 -0.000 0.000 0.208 72 G C 0.605 175.491 174.900 -0.024 0.000 1.175 72 G CA -0.235 44.847 45.100 -0.031 0.000 0.812 72 G HN 0.283 nan 8.290 nan 0.000 0.523 73 R N -0.161 120.320 120.500 -0.032 0.000 2.562 73 R HA 0.496 4.836 4.340 -0.000 0.000 0.298 73 R C -0.346 175.963 176.300 0.015 0.000 0.961 73 R CA -0.409 55.681 56.100 -0.017 0.000 0.881 73 R CB 1.743 32.028 30.300 -0.026 0.000 1.159 73 R HN 0.070 nan 8.270 nan 0.000 0.450 74 S N 0.670 116.381 115.700 0.018 0.000 2.545 74 S HA 0.623 5.093 4.470 -0.000 0.000 0.275 74 S C -0.108 174.567 174.600 0.125 0.000 1.299 74 S CA -0.215 58.026 58.200 0.069 0.000 1.048 74 S CB 0.751 63.966 63.200 0.025 0.000 0.938 74 S HN 0.709 nan 8.310 nan 0.000 0.496 75 G N 1.342 110.264 108.800 0.203 0.000 2.798 75 G HA2 0.514 4.474 3.960 -0.000 0.000 0.286 75 G HA3 0.514 4.474 3.960 -0.000 0.000 0.286 75 G C -1.169 173.831 174.900 0.167 0.000 1.389 75 G CA -0.545 44.687 45.100 0.219 0.000 0.894 75 G HN 0.857 nan 8.290 nan 0.000 0.488 76 C N 0.376 119.609 119.300 -0.112 0.000 2.401 76 C HA 0.672 5.132 4.460 -0.000 0.000 0.365 76 C C 1.551 176.321 174.990 -0.366 0.000 1.250 76 C CA -0.422 58.185 59.018 -0.685 0.000 2.131 76 C CB -0.668 26.546 27.740 -0.877 0.000 2.445 76 C HN 0.655 nan 8.230 nan 0.000 0.550 77 I N 0.767 121.118 120.570 -0.365 0.000 4.526 77 I HA 0.459 4.629 4.170 -0.000 0.000 0.330 77 I C -0.186 175.829 176.117 -0.169 0.000 1.323 77 I CA 0.152 61.322 61.300 -0.217 0.000 1.218 77 I CB -0.106 37.800 38.000 -0.156 0.000 1.233 77 I HN 0.693 nan 8.210 nan 0.000 0.430 78 H N 1.304 120.102 119.070 -0.454 0.000 3.094 78 H HA 0.466 5.022 4.556 -0.000 0.000 0.335 78 H C -1.852 173.180 175.328 -0.493 0.000 1.254 78 H CA -0.690 55.015 56.048 -0.571 0.000 1.240 78 H CB 1.788 30.872 29.762 -1.130 0.000 1.936 78 H HN 0.186 nan 8.280 nan 0.000 0.536 79 E N 2.798 122.397 120.200 -1.002 0.000 2.186 79 E HA 0.307 4.657 4.350 -0.000 0.000 0.255 79 E C -1.009 175.009 176.600 -0.970 0.000 0.881 79 E CA -0.706 55.245 56.400 -0.749 0.000 0.752 79 E CB 1.823 31.287 29.700 -0.393 0.000 1.176 79 E HN 0.329 nan 8.360 nan 0.000 0.421 80 S N 3.576 118.814 115.700 -0.771 0.000 2.434 80 S HA 0.150 4.620 4.470 -0.000 0.000 0.318 80 S C -0.369 174.106 174.600 -0.208 0.000 1.062 80 S CA -0.633 57.302 58.200 -0.441 0.000 1.116 80 S CB 0.098 63.170 63.200 -0.214 0.000 0.977 80 S HN 0.360 nan 8.310 nan 0.000 0.480 81 K N 4.734 125.027 120.400 -0.177 0.000 2.258 81 K HA 0.445 4.764 4.320 -0.000 0.000 0.284 81 K C -0.875 175.654 176.600 -0.118 0.000 1.051 81 K CA -0.554 55.645 56.287 -0.147 0.000 0.923 81 K CB 0.607 33.008 32.500 -0.166 0.000 1.046 81 K HN 0.625 nan 8.250 nan 0.000 0.474 82 L N 3.512 124.669 121.223 -0.109 0.000 2.356 82 L HA 0.402 4.742 4.340 -0.000 0.000 0.277 82 L C -1.290 175.518 176.870 -0.104 0.000 0.996 82 L CA -0.258 54.534 54.840 -0.080 0.000 0.822 82 L CB 1.663 43.700 42.059 -0.037 0.000 1.256 82 L HN 0.650 nan 8.230 nan 0.000 0.413 83 E N 4.363 124.501 120.200 -0.103 0.000 2.113 83 E HA 0.365 4.715 4.350 -0.000 0.000 0.273 83 E C -0.857 175.791 176.600 0.080 0.000 0.924 83 E CA -0.797 55.590 56.400 -0.022 0.000 0.764 83 E CB 1.960 31.608 29.700 -0.085 0.000 1.104 83 E HN 0.467 nan 8.360 nan 0.000 0.406 84 V N 2.693 122.706 119.914 0.166 0.000 2.715 84 V HA 0.164 4.284 4.120 -0.000 0.000 0.299 84 V C 0.471 176.647 176.094 0.138 0.000 1.054 84 V CA -0.119 62.276 62.300 0.159 0.000 1.077 84 V CB 1.258 33.212 31.823 0.218 0.000 0.972 84 V HN 0.645 nan 8.190 nan 0.000 0.484 85 T N 5.927 120.568 114.554 0.145 0.000 2.930 85 T HA 0.516 4.866 4.350 -0.000 0.000 0.313 85 T C -0.590 174.171 174.700 0.101 0.000 1.019 85 T CA -0.499 61.657 62.100 0.093 0.000 1.004 85 T CB 0.115 69.015 68.868 0.054 0.000 0.987 85 T HN 0.473 nan 8.240 nan 0.000 0.456 86 L N 4.151 125.362 121.223 -0.021 0.000 2.453 86 L HA 0.567 4.907 4.340 -0.000 0.000 0.272 86 L C 0.668 177.506 176.870 -0.053 0.000 1.182 86 L CA 0.153 54.915 54.840 -0.130 0.000 0.858 86 L CB 0.412 42.347 42.059 -0.207 0.000 1.120 86 L HN 1.019 nan 8.230 nan 0.000 0.474 87 A N 3.707 126.502 122.820 -0.041 0.000 2.435 87 A HA -0.053 4.267 4.320 -0.000 0.000 0.686 87 A C 0.484 178.095 177.584 0.045 0.000 0.138 87 A CA -0.253 51.780 52.037 -0.006 0.000 0.025 87 A CB -1.162 17.827 19.000 -0.018 0.000 3.974 87 A HN 0.917 nan 8.150 nan 0.000 0.548 88 N N -0.491 118.246 118.700 0.062 0.000 2.850 88 N HA -0.252 4.488 4.740 -0.000 0.000 0.249 88 N C 0.651 176.240 175.510 0.131 0.000 1.060 88 N CA 1.773 54.867 53.050 0.073 0.000 0.825 88 N CB -2.178 36.331 38.487 0.037 0.000 1.132 88 N HN 1.149 nan 8.380 nan 0.000 0.564 89 Y N 1.116 121.411 120.300 -0.008 0.000 1.967 89 Y HA -0.326 4.224 4.550 -0.000 0.000 0.255 89 Y C 0.842 176.751 175.900 0.015 0.000 1.197 89 Y CA 1.960 60.060 58.100 0.001 0.000 1.088 89 Y CB -0.092 38.375 38.460 0.012 0.000 0.917 89 Y HN 0.171 nan 8.280 nan 0.000 0.497 90 N N 1.145 119.924 118.700 0.131 0.000 2.739 90 N HA 0.098 4.838 4.740 -0.000 0.000 0.266 90 N C 0.138 175.691 175.510 0.072 0.000 1.168 90 N CA 0.587 53.669 53.050 0.055 0.000 1.055 90 N CB 0.487 39.024 38.487 0.084 0.000 1.393 90 N HN 0.389 nan 8.380 nan 0.000 0.514 91 K N -0.417 120.016 120.400 0.055 0.000 1.658 91 K HA 0.046 4.366 4.320 -0.000 0.000 0.116 91 K C -0.426 176.146 176.600 -0.046 0.000 2.136 91 K CA 0.140 56.461 56.287 0.056 0.000 0.963 91 K CB 0.200 32.723 32.500 0.039 0.000 2.269 91 K HN 0.305 nan 8.250 nan 0.000 0.354 92 E N -0.280 119.848 120.200 -0.120 0.000 2.109 92 E HA 0.283 4.633 4.350 -0.000 0.000 0.168 92 E C -1.182 175.244 176.600 -0.290 0.000 1.133 92 E CA -0.781 55.405 56.400 -0.357 0.000 0.857 92 E CB 0.690 30.244 29.700 -0.243 0.000 2.101 92 E HN 0.169 nan 8.360 nan 0.000 0.480 93 N N 0.218 118.763 118.700 -0.259 0.000 2.708 93 N HA -0.184 4.556 4.740 -0.000 0.000 0.255 93 N C -1.211 174.269 175.510 -0.050 0.000 1.046 93 N CA 1.659 54.619 53.050 -0.151 0.000 0.715 93 N CB -1.631 36.740 38.487 -0.194 0.000 0.895 93 N HN 0.422 nan 8.380 nan 0.000 0.545 94 F N -2.833 117.090 119.950 -0.045 0.000 2.719 94 F HA 0.714 5.241 4.527 -0.000 0.000 0.309 94 F C -0.263 175.571 175.800 0.057 0.000 1.138 94 F CA -0.776 57.222 58.000 -0.003 0.000 0.943 94 F CB 1.472 40.533 39.000 0.102 0.000 1.304 94 F HN -0.007 nan 8.300 nan 0.000 0.445 95 T N -0.183 114.715 114.554 0.574 0.000 2.864 95 T HA 0.865 5.215 4.350 -0.000 0.000 0.289 95 T C -1.632 173.281 174.700 0.355 0.000 1.082 95 T CA -0.735 61.617 62.100 0.421 0.000 1.009 95 T CB 1.834 70.839 68.868 0.230 0.000 1.234 95 T HN 0.827 nan 8.240 nan 0.000 0.526 96 V N 0.090 120.182 119.914 0.297 0.000 3.159 96 V HA 0.872 4.992 4.120 -0.000 0.000 0.308 96 V C -1.779 174.507 176.094 0.320 0.000 1.190 96 V CA -0.816 61.619 62.300 0.226 0.000 1.037 96 V CB 2.335 34.248 31.823 0.151 0.000 1.060 96 V HN 1.080 nan 8.190 nan 0.000 0.437 97 W N 1.875 123.172 121.300 -0.005 0.000 3.775 97 W HA 0.700 5.360 4.660 -0.000 0.000 0.315 97 W C -0.531 175.914 176.519 -0.123 0.000 1.169 97 W CA -0.625 56.676 57.345 -0.073 0.000 1.266 97 W CB 1.147 30.550 29.460 -0.095 0.000 1.269 97 W HN 0.830 nan 8.180 nan 0.000 0.471 98 A N 6.874 129.197 122.820 -0.829 0.000 2.444 98 A HA 0.476 4.796 4.320 -0.000 0.000 0.273 98 A C 0.028 176.658 177.584 -1.591 0.000 1.136 98 A CA -0.054 51.482 52.037 -0.835 0.000 0.799 98 A CB -0.282 18.420 19.000 -0.496 0.000 1.081 98 A HN 0.538 nan 8.150 nan 0.000 0.509 99 I N 3.112 122.985 120.570 -1.162 0.000 2.588 99 I HA 0.327 4.497 4.170 -0.000 0.000 0.283 99 I C 0.351 176.017 176.117 -0.751 0.000 1.119 99 I CA 0.197 60.766 61.300 -1.219 0.000 1.419 99 I CB 0.402 38.082 38.000 -0.533 0.000 1.394 99 I HN 0.985 nan 8.210 nan 0.000 0.562 100 N N 4.038 122.378 118.700 -0.601 0.000 4.574 100 N HA 0.118 4.858 4.740 -0.000 0.000 0.208 100 N C -0.806 174.623 175.510 -0.134 0.000 1.237 100 N CA -0.806 52.077 53.050 -0.277 0.000 0.836 100 N CB 0.367 38.705 38.487 -0.248 0.000 1.504 100 N HN 0.408 nan 8.380 nan 0.000 0.492 101 L N -0.223 120.880 121.223 -0.201 0.000 2.513 101 L HA 0.194 4.534 4.340 -0.000 0.000 0.222 101 L C 1.474 178.190 176.870 -0.257 0.000 1.096 101 L CA -0.032 54.655 54.840 -0.255 0.000 0.857 101 L CB -0.362 41.446 42.059 -0.418 0.000 1.026 101 L HN 0.589 nan 8.230 nan 0.000 0.469 102 Q N 1.015 120.647 119.800 -0.279 0.000 2.449 102 Q HA -0.208 4.132 4.340 -0.000 0.000 0.214 102 Q C 0.940 176.758 176.000 -0.302 0.000 0.986 102 Q CA 1.171 56.764 55.803 -0.349 0.000 0.893 102 Q CB -0.194 28.239 28.738 -0.507 0.000 0.940 102 Q HN 0.623 nan 8.270 nan 0.000 0.477 103 E N -0.644 119.445 120.200 -0.184 0.000 2.444 103 E HA 0.113 4.463 4.350 -0.000 0.000 0.191 103 E C 0.176 176.713 176.600 -0.106 0.000 1.041 103 E CA -0.093 56.245 56.400 -0.103 0.000 0.883 103 E CB 0.478 30.200 29.700 0.036 0.000 1.024 103 E HN 0.142 nan 8.360 nan 0.000 0.470 104 M N -0.153 119.343 119.600 -0.172 0.000 3.951 104 M HA 0.255 4.735 4.480 -0.000 0.000 0.444 104 M C 0.516 176.731 176.300 -0.141 0.000 1.957 104 M CA -0.205 55.013 55.300 -0.138 0.000 0.521 104 M CB 0.529 33.050 32.600 -0.133 0.000 1.436 104 M HN 0.038 nan 8.290 nan 0.000 0.525 105 A N 0.866 123.585 122.820 -0.168 0.000 2.349 105 A HA -0.380 3.940 4.320 -0.000 0.000 0.298 105 A C 1.809 179.373 177.584 -0.032 0.000 4.354 105 A CA 2.926 54.915 52.037 -0.080 0.000 1.012 105 A CB -0.994 18.057 19.000 0.084 0.000 0.485 105 A HN 0.633 nan 8.150 nan 0.000 0.412 106 Q N -1.323 118.483 119.800 0.009 0.000 2.078 106 Q HA -0.289 4.051 4.340 -0.000 0.000 0.222 106 Q C 2.137 178.148 176.000 0.018 0.000 1.073 106 Q CA 2.311 58.128 55.803 0.024 0.000 0.926 106 Q CB -0.868 27.874 28.738 0.007 0.000 1.054 106 Q HN 0.800 nan 8.270 nan 0.000 0.450 107 I N 0.259 120.810 120.570 -0.032 0.000 2.039 107 I HA -0.327 3.843 4.170 -0.000 0.000 0.233 107 I C 2.652 178.769 176.117 -0.001 0.000 1.040 107 I CA 1.867 63.144 61.300 -0.038 0.000 1.308 107 I CB -1.167 36.724 38.000 -0.182 0.000 1.035 107 I HN 0.444 nan 8.210 nan 0.000 0.392 108 R N 0.713 121.127 120.500 -0.144 0.000 2.190 108 R HA -0.291 4.049 4.340 -0.000 0.000 0.255 108 R C 2.499 178.820 176.300 0.035 0.000 1.143 108 R CA 2.550 58.548 56.100 -0.170 0.000 0.965 108 R CB -0.448 29.567 30.300 -0.474 0.000 0.889 108 R HN 0.301 nan 8.270 nan 0.000 0.448 109 R N 0.518 121.077 120.500 0.097 0.000 2.096 109 R HA -0.199 4.141 4.340 -0.000 0.000 0.240 109 R C 1.897 178.372 176.300 0.291 0.000 1.139 109 R CA 2.251 58.519 56.100 0.279 0.000 0.952 109 R CB -0.090 30.372 30.300 0.269 0.000 0.854 109 R HN 0.279 nan 8.270 nan 0.000 0.436 110 K N -0.191 120.378 120.400 0.282 0.000 1.965 110 K HA -0.152 4.168 4.320 -0.000 0.000 0.220 110 K C 1.994 178.863 176.600 0.447 0.000 1.046 110 K CA 2.071 58.556 56.287 0.331 0.000 0.974 110 K CB -0.497 32.094 32.500 0.152 0.000 0.738 110 K HN 0.043 nan 8.250 nan 0.000 0.444 111 F N 1.993 122.081 119.950 0.229 0.000 2.141 111 F HA -0.217 4.310 4.527 -0.000 0.000 0.300 111 F C 1.724 177.782 175.800 0.430 0.000 1.079 111 F CA 1.369 59.572 58.000 0.338 0.000 1.264 111 F CB -0.521 38.604 39.000 0.209 0.000 1.011 111 F HN 0.183 nan 8.300 nan 0.000 0.487 112 E N 0.210 120.729 120.200 0.532 0.000 2.381 112 E HA -0.092 4.258 4.350 -0.000 0.000 0.198 112 E C 1.423 178.279 176.600 0.427 0.000 1.204 112 E CA -0.063 56.672 56.400 0.557 0.000 0.998 112 E CB -0.347 29.638 29.700 0.475 0.000 1.080 112 E HN 0.238 nan 8.360 nan 0.000 0.481 113 L N -0.448 120.955 121.223 0.299 0.000 2.664 113 L HA 0.263 4.603 4.340 -0.000 0.000 0.233 113 L C -0.585 175.964 176.870 -0.534 0.000 1.113 113 L CA 0.544 55.307 54.840 -0.129 0.000 0.896 113 L CB 0.338 42.272 42.059 -0.208 0.000 1.163 113 L HN -0.136 nan 8.230 nan 0.000 0.497 114 F N -2.275 117.782 119.950 0.178 0.000 2.599 114 F HA 0.422 4.949 4.527 -0.000 0.000 0.311 114 F C 1.586 177.474 175.800 0.146 0.000 1.076 114 F CA -0.675 57.411 58.000 0.144 0.000 0.937 114 F CB 0.998 40.108 39.000 0.184 0.000 1.282 114 F HN -0.450 nan 8.300 nan 0.000 0.460 115 T N -0.478 114.208 114.554 0.219 0.000 2.770 115 T HA -0.050 4.300 4.350 -0.000 0.000 0.263 115 T C -0.413 174.238 174.700 -0.081 0.000 1.039 115 T CA 1.587 63.639 62.100 -0.080 0.000 1.142 115 T CB -0.205 68.448 68.868 -0.358 0.000 0.868 115 T HN 0.344 nan 8.240 nan 0.000 0.435 116 Y N 0.648 121.164 120.300 0.360 0.000 2.536 116 Y HA 0.574 5.124 4.550 -0.000 0.000 0.347 116 Y C 0.265 176.438 175.900 0.454 0.000 1.000 116 Y CA -1.352 56.925 58.100 0.293 0.000 1.051 116 Y CB 1.954 40.444 38.460 0.051 0.000 1.259 116 Y HN -0.010 nan 8.280 nan 0.000 0.468 117 T N -0.302 114.607 114.554 0.593 0.000 2.889 117 T HA 0.671 5.021 4.350 -0.000 0.000 0.315 117 T C -1.450 173.501 174.700 0.419 0.000 1.291 117 T CA -1.125 61.304 62.100 0.548 0.000 1.028 117 T CB 2.485 71.703 68.868 0.583 0.000 1.235 117 T HN 0.779 nan 8.240 nan 0.000 0.491 118 R N 1.507 122.197 120.500 0.316 0.000 2.621 118 R HA 0.771 5.111 4.340 -0.000 0.000 0.284 118 R C -1.739 174.610 176.300 0.082 0.000 0.998 118 R CA -0.905 55.118 56.100 -0.129 0.000 0.895 118 R CB 1.473 31.605 30.300 -0.279 0.000 1.195 118 R HN 0.868 nan 8.270 nan 0.000 0.450 119 F N -0.552 119.436 119.950 0.064 0.000 2.890 119 F HA 0.376 4.903 4.527 -0.000 0.000 0.326 119 F C -1.963 174.000 175.800 0.273 0.000 1.143 119 F CA -1.285 56.809 58.000 0.157 0.000 0.906 119 F CB 0.646 39.772 39.000 0.211 0.000 1.303 119 F HN 0.286 nan 8.300 nan 0.000 0.447 120 D N 0.967 121.615 120.400 0.413 0.000 2.326 120 D HA 0.671 5.311 4.640 -0.000 0.000 0.251 120 D C -0.984 175.525 176.300 0.348 0.000 1.023 120 D CA -0.265 53.899 54.000 0.274 0.000 0.966 120 D CB 2.147 42.968 40.800 0.035 0.000 1.156 120 D HN 0.618 nan 8.370 nan 0.000 0.494 121 S N -0.071 115.772 115.700 0.239 0.000 2.542 121 S HA 0.336 4.806 4.470 -0.000 0.000 0.293 121 S C -0.470 174.131 174.600 0.002 0.000 1.089 121 S CA -0.938 57.315 58.200 0.089 0.000 0.961 121 S CB 2.456 65.791 63.200 0.225 0.000 1.062 121 S HN 0.459 nan 8.310 nan 0.000 0.483 122 E N 2.717 122.832 120.200 -0.141 0.000 2.102 122 E HA 0.346 4.696 4.350 -0.000 0.000 0.263 122 E C -1.013 175.536 176.600 -0.085 0.000 0.894 122 E CA -0.600 55.764 56.400 -0.059 0.000 0.746 122 E CB 0.380 30.036 29.700 -0.073 0.000 1.129 122 E HN 0.396 nan 8.360 nan 0.000 0.416 123 I N 3.774 124.322 120.570 -0.037 0.000 2.385 123 I HA 0.292 4.462 4.170 -0.000 0.000 0.294 123 I C 0.023 175.958 176.117 -0.302 0.000 0.988 123 I CA -0.499 60.711 61.300 -0.150 0.000 1.265 123 I CB 1.302 39.174 38.000 -0.212 0.000 1.388 123 I HN 0.504 nan 8.210 nan 0.000 0.480 124 T N 6.342 120.790 114.554 -0.177 0.000 2.881 124 T HA 0.582 4.932 4.350 -0.000 0.000 0.290 124 T C -0.403 174.232 174.700 -0.107 0.000 1.000 124 T CA -0.571 61.433 62.100 -0.161 0.000 0.978 124 T CB 2.009 70.821 68.868 -0.093 0.000 0.997 124 T HN 0.072 nan 8.240 nan 0.000 0.443 125 L N 2.635 123.754 121.223 -0.174 0.000 2.344 125 L HA 0.727 5.067 4.340 -0.000 0.000 0.272 125 L C -0.328 176.490 176.870 -0.087 0.000 1.035 125 L CA -0.679 54.050 54.840 -0.185 0.000 0.807 125 L CB 1.784 43.607 42.059 -0.393 0.000 1.237 125 L HN 0.523 nan 8.230 nan 0.000 0.442 126 V N 3.259 123.119 119.914 -0.089 0.000 2.538 126 V HA 0.324 4.444 4.120 -0.000 0.000 0.265 126 V C -2.417 173.561 176.094 -0.193 0.000 0.977 126 V CA -1.225 61.058 62.300 -0.029 0.000 0.852 126 V CB 1.395 33.284 31.823 0.110 0.000 1.058 126 V HN 0.621 nan 8.190 nan 0.000 0.462 127 P HA 0.417 nan 4.420 nan 0.000 0.279 127 P C -0.753 176.367 177.300 -0.300 0.000 1.239 127 P CA -0.219 62.550 63.100 -0.553 0.000 0.789 127 P CB 0.734 31.569 31.700 -1.442 0.000 0.933 128 C N 4.251 123.470 119.300 -0.136 0.000 2.505 128 C HA 0.437 4.897 4.460 -0.000 0.000 0.342 128 C C -0.043 174.959 174.990 0.020 0.000 1.121 128 C CA -0.495 58.506 59.018 -0.027 0.000 1.306 128 C CB 0.005 27.736 27.740 -0.015 0.000 1.897 128 C HN 0.484 nan 8.230 nan 0.000 0.446 129 I N 2.988 123.593 120.570 0.059 0.000 2.291 129 I HA 0.240 4.410 4.170 -0.000 0.000 0.290 129 I C 0.289 176.428 176.117 0.035 0.000 1.050 129 I CA 0.380 61.715 61.300 0.057 0.000 1.245 129 I CB 0.760 38.782 38.000 0.037 0.000 1.405 129 I HN 0.554 nan 8.210 nan 0.000 0.478 130 S N 5.496 121.229 115.700 0.055 0.000 2.439 130 S HA 0.485 4.955 4.470 -0.000 0.000 0.282 130 S C 0.493 175.097 174.600 0.006 0.000 1.170 130 S CA -0.705 57.519 58.200 0.039 0.000 1.054 130 S CB 1.088 64.335 63.200 0.078 0.000 0.956 130 S HN 0.729 nan 8.310 nan 0.000 0.490 131 A N 3.506 126.314 122.820 -0.020 0.000 2.440 131 A HA 0.499 4.819 4.320 -0.000 0.000 0.251 131 A C 0.699 178.247 177.584 -0.059 0.000 1.089 131 A CA -0.336 51.675 52.037 -0.043 0.000 0.779 131 A CB 0.020 18.988 19.000 -0.054 0.000 1.022 131 A HN 0.968 nan 8.150 nan 0.000 0.492 132 L N 1.492 122.677 121.223 -0.064 0.000 2.749 132 L HA 0.159 4.499 4.340 -0.000 0.000 0.242 132 L C 1.326 178.172 176.870 -0.040 0.000 1.103 132 L CA 0.317 55.108 54.840 -0.082 0.000 0.906 132 L CB 0.267 42.239 42.059 -0.145 0.000 1.228 132 L HN 0.703 nan 8.230 nan 0.000 0.517 133 S N -1.287 114.408 115.700 -0.008 0.000 2.748 133 S HA 0.202 4.672 4.470 -0.000 0.000 0.299 133 S C 0.845 175.436 174.600 -0.015 0.000 1.119 133 S CA -0.433 57.787 58.200 0.033 0.000 0.997 133 S CB 1.290 64.607 63.200 0.195 0.000 1.223 133 S HN 0.067 nan 8.310 nan 0.000 0.541 134 Q N 0.183 119.981 119.800 -0.003 0.000 2.230 134 Q HA 0.078 4.418 4.340 -0.000 0.000 0.202 134 Q C -0.292 175.654 176.000 -0.091 0.000 0.963 134 Q CA 1.122 56.906 55.803 -0.033 0.000 0.866 134 Q CB -0.144 28.589 28.738 -0.008 0.000 0.931 134 Q HN 0.593 nan 8.270 nan 0.000 0.452 135 D N -1.529 118.749 120.400 -0.204 0.000 2.523 135 D HA 0.163 4.803 4.640 -0.000 0.000 0.236 135 D C 0.865 176.837 176.300 -0.547 0.000 1.094 135 D CA -0.506 53.298 54.000 -0.326 0.000 0.942 135 D CB 1.185 41.808 40.800 -0.295 0.000 1.447 135 D HN -0.115 nan 8.370 nan 0.000 0.479 136 I N -0.559 119.794 120.570 -0.361 0.000 3.081 136 I HA 0.390 4.560 4.170 -0.000 0.000 0.274 136 I C 1.246 177.260 176.117 -0.172 0.000 1.178 136 I CA 0.934 62.078 61.300 -0.260 0.000 1.460 136 I CB -1.473 36.393 38.000 -0.222 0.000 1.137 136 I HN 0.634 nan 8.210 nan 0.000 0.443 137 G N 1.860 110.572 108.800 -0.147 0.000 2.527 137 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.262 137 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.262 137 G C -0.225 174.721 174.900 0.076 0.000 1.153 137 G CA 0.639 45.764 45.100 0.043 0.000 0.954 137 G HN 0.964 nan 8.290 nan 0.000 0.552 138 H N 0.620 119.669 119.070 -0.034 0.000 2.991 138 H HA 0.646 5.202 4.556 -0.000 0.000 0.304 138 H C -0.183 175.083 175.328 -0.104 0.000 1.040 138 H CA -1.036 54.980 56.048 -0.052 0.000 1.410 138 H CB 0.121 29.860 29.762 -0.038 0.000 1.529 138 H HN 0.538 nan 8.280 nan 0.000 0.509 139 I N 4.159 124.459 120.570 -0.449 0.000 2.566 139 I HA 0.414 4.584 4.170 -0.000 0.000 0.303 139 I C 0.002 175.815 176.117 -0.505 0.000 0.983 139 I CA -0.562 60.505 61.300 -0.388 0.000 1.235 139 I CB 1.490 39.391 38.000 -0.165 0.000 1.386 139 I HN 0.661 nan 8.210 nan 0.000 0.494 140 T N 5.488 119.840 114.554 -0.337 0.000 3.293 140 T HA 0.439 4.789 4.350 -0.000 0.000 0.320 140 T C -0.161 174.438 174.700 -0.168 0.000 0.995 140 T CA -0.623 61.314 62.100 -0.272 0.000 1.041 140 T CB 1.486 70.185 68.868 -0.281 0.000 1.058 140 T HN 0.251 nan 8.240 nan 0.000 0.453 141 M N 2.395 121.995 119.600 0.000 0.000 2.494 141 M HA 0.566 5.046 4.480 -0.000 0.000 0.300 141 M C -0.029 176.175 176.300 -0.159 0.000 1.189 141 M CA -0.727 54.542 55.300 -0.050 0.000 0.982 141 M CB 1.383 34.102 32.600 0.199 0.000 1.534 141 M HN 0.717 nan 8.290 nan 0.000 0.488 142 Q N 0.469 120.055 119.800 -0.356 0.000 2.340 142 Q HA 0.493 4.833 4.340 -0.000 0.000 0.276 142 Q C -2.334 173.578 176.000 -0.146 0.000 1.048 142 Q CA -0.429 55.233 55.803 -0.235 0.000 0.832 142 Q CB 2.389 30.791 28.738 -0.560 0.000 1.373 142 Q HN 0.668 nan 8.270 nan 0.000 0.409 143 Y N 2.298 122.789 120.300 0.318 0.000 2.346 143 Y HA 0.495 5.045 4.550 -0.000 0.000 0.332 143 Y C -0.381 175.771 175.900 0.420 0.000 0.985 143 Y CA -0.731 57.586 58.100 0.361 0.000 1.112 143 Y CB 2.256 40.914 38.460 0.331 0.000 1.170 143 Y HN 0.583 nan 8.280 nan 0.000 0.447 144 M N 3.980 123.887 119.600 0.512 0.000 2.456 144 M HA 0.443 4.923 4.480 -0.000 0.000 0.324 144 M C -1.896 174.567 176.300 0.271 0.000 1.124 144 M CA -0.985 54.532 55.300 0.362 0.000 0.959 144 M CB 1.608 34.346 32.600 0.229 0.000 1.692 144 M HN 0.733 nan 8.290 nan 0.000 0.444 145 Y N 4.802 125.172 120.300 0.116 0.000 2.404 145 Y HA 0.571 5.121 4.550 -0.000 0.000 0.344 145 Y C -1.608 174.283 175.900 -0.015 0.000 0.970 145 Y CA -0.590 57.550 58.100 0.066 0.000 1.180 145 Y CB 0.885 39.364 38.460 0.032 0.000 1.138 145 Y HN 0.404 nan 8.280 nan 0.000 0.510 146 V N 10.132 129.838 119.914 -0.347 0.000 2.313 146 V HA 0.346 4.466 4.120 -0.000 0.000 0.278 146 V C -2.164 173.697 176.094 -0.389 0.000 1.017 146 V CA -2.080 60.062 62.300 -0.264 0.000 0.823 146 V CB 1.032 32.703 31.823 -0.252 0.000 1.010 146 V HN 0.731 nan 8.190 nan 0.000 0.443 147 P HA 0.173 nan 4.420 nan 0.000 0.270 147 P C -2.565 174.677 177.300 -0.097 0.000 1.223 147 P CA -1.320 61.757 63.100 -0.037 0.000 0.785 147 P CB -0.049 31.746 31.700 0.159 0.000 0.923 148 P HA 0.057 nan 4.420 nan 0.000 0.269 148 P C 0.660 177.925 177.300 -0.059 0.000 1.252 148 P CA 0.798 63.846 63.100 -0.086 0.000 0.780 148 P CB 0.060 31.712 31.700 -0.080 0.000 0.829 149 G N 2.554 111.315 108.800 -0.065 0.000 2.545 149 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.195 149 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.195 149 G C 0.279 175.146 174.900 -0.055 0.000 1.009 149 G CA 0.037 45.108 45.100 -0.049 0.000 0.703 149 G HN 0.804 nan 8.290 nan 0.000 0.479 150 A N 1.919 124.697 122.820 -0.070 0.000 2.332 150 A HA 0.680 5.000 4.320 -0.000 0.000 0.258 150 A C -1.555 175.964 177.584 -0.109 0.000 1.087 150 A CA -0.393 51.591 52.037 -0.088 0.000 0.802 150 A CB -0.013 18.930 19.000 -0.096 0.000 1.042 150 A HN 0.334 nan 8.150 nan 0.000 0.489 151 P HA 0.285 nan 4.420 nan 0.000 0.276 151 P C -0.624 176.558 177.300 -0.196 0.000 1.235 151 P CA -0.028 63.002 63.100 -0.117 0.000 0.772 151 P CB 0.781 32.432 31.700 -0.082 0.000 0.871 152 V N 5.758 125.568 119.914 -0.173 0.000 2.732 152 V HA 0.238 4.358 4.120 -0.000 0.000 0.297 152 V C -1.798 174.116 176.094 -0.300 0.000 1.060 152 V CA -1.591 60.562 62.300 -0.245 0.000 1.038 152 V CB 0.263 31.982 31.823 -0.174 0.000 1.003 152 V HN 0.556 nan 8.190 nan 0.000 0.481 153 P HA 0.321 nan 4.420 nan 0.000 0.274 153 P C 0.020 177.070 177.300 -0.417 0.000 1.246 153 P CA -0.258 62.500 63.100 -0.570 0.000 0.795 153 P CB 0.517 31.598 31.700 -1.033 0.000 1.006 154 N N -0.748 117.842 118.700 -0.184 0.000 2.142 154 N HA 0.113 4.853 4.740 -0.000 0.000 0.233 154 N C -1.316 174.500 175.510 0.510 0.000 1.335 154 N CA 0.118 53.237 53.050 0.114 0.000 0.837 154 N CB 0.459 39.022 38.487 0.127 0.000 1.238 154 N HN 0.418 nan 8.380 nan 0.000 0.501 155 S N -1.375 114.625 115.700 0.501 0.000 2.556 155 S HA 0.258 4.728 4.470 -0.000 0.000 0.280 155 S C 0.358 175.290 174.600 0.553 0.000 1.141 155 S CA -0.826 57.729 58.200 0.592 0.000 0.883 155 S CB 1.999 65.384 63.200 0.308 0.000 1.103 155 S HN 0.120 nan 8.310 nan 0.000 0.453 156 R N 1.171 121.933 120.500 0.438 0.000 2.388 156 R HA -0.157 4.183 4.340 -0.000 0.000 0.233 156 R C 0.328 176.637 176.300 0.015 0.000 1.156 156 R CA 2.129 58.300 56.100 0.119 0.000 1.036 156 R CB -0.371 29.854 30.300 -0.126 0.000 0.847 156 R HN 0.821 nan 8.270 nan 0.000 0.483 157 D N -1.610 118.897 120.400 0.179 0.000 2.563 157 D HA 0.003 4.643 4.640 -0.000 0.000 0.237 157 D C -0.534 175.942 176.300 0.294 0.000 1.282 157 D CA -0.497 53.609 54.000 0.176 0.000 0.816 157 D CB -0.154 40.713 40.800 0.111 0.000 1.066 157 D HN -0.065 nan 8.370 nan 0.000 0.501 158 D N 0.973 121.625 120.400 0.420 0.000 2.423 158 D HA -0.072 4.568 4.640 -0.000 0.000 0.238 158 D C 1.578 178.128 176.300 0.417 0.000 1.142 158 D CA -0.239 53.975 54.000 0.356 0.000 0.884 158 D CB 0.509 41.442 40.800 0.223 0.000 1.199 158 D HN 0.317 nan 8.370 nan 0.000 0.438 159 Y N 1.664 122.008 120.300 0.073 0.000 2.207 159 Y HA -0.174 4.376 4.550 -0.000 0.000 0.287 159 Y C 1.940 177.853 175.900 0.022 0.000 1.156 159 Y CA 0.717 58.855 58.100 0.063 0.000 1.182 159 Y CB -0.425 38.053 38.460 0.030 0.000 0.979 159 Y HN 0.322 nan 8.280 nan 0.000 0.521 160 A N 1.387 123.917 122.820 -0.483 0.000 1.971 160 A HA -0.263 4.057 4.320 -0.000 0.000 0.222 160 A C 1.591 178.953 177.584 -0.369 0.000 1.182 160 A CA 1.962 53.594 52.037 -0.676 0.000 0.649 160 A CB -1.751 16.841 19.000 -0.680 0.000 0.818 160 A HN 0.825 nan 8.150 nan 0.000 0.458 161 W N 0.200 121.451 121.300 -0.082 0.000 2.982 161 W HA 0.009 4.669 4.660 -0.000 0.000 0.239 161 W C 2.201 178.737 176.519 0.028 0.000 1.303 161 W CA 0.656 57.990 57.345 -0.018 0.000 1.448 161 W CB -0.210 29.243 29.460 -0.012 0.000 1.133 161 W HN 0.495 nan 8.180 nan 0.000 0.698 162 Q N -0.033 119.856 119.800 0.148 0.000 2.123 162 Q HA -0.117 4.223 4.340 -0.000 0.000 0.199 162 Q C 1.489 177.550 176.000 0.102 0.000 0.966 162 Q CA 1.280 57.159 55.803 0.127 0.000 0.845 162 Q CB -0.242 28.536 28.738 0.065 0.000 0.907 162 Q HN 0.078 nan 8.270 nan 0.000 0.439 163 S N -0.325 115.395 115.700 0.034 0.000 3.697 163 S HA -0.158 4.312 4.470 -0.000 0.000 0.388 163 S C 0.769 175.375 174.600 0.010 0.000 0.941 163 S CA 0.209 58.424 58.200 0.025 0.000 1.247 163 S CB -1.379 61.890 63.200 0.115 0.000 0.904 163 S HN 0.691 nan 8.310 nan 0.000 0.518 164 G N 0.651 109.439 108.800 -0.020 0.000 2.559 164 G HA2 0.094 4.054 3.960 -0.000 0.000 0.216 164 G HA3 0.094 4.054 3.960 -0.000 0.000 0.216 164 G C 1.173 176.063 174.900 -0.017 0.000 1.126 164 G CA 1.621 46.713 45.100 -0.012 0.000 0.778 164 G HN 1.381 nan 8.290 nan 0.000 0.543 165 T N -4.118 110.421 114.554 -0.025 0.000 3.211 165 T HA 0.125 4.475 4.350 -0.000 0.000 0.261 165 T C 0.660 175.349 174.700 -0.019 0.000 0.880 165 T CA -0.459 61.627 62.100 -0.024 0.000 0.903 165 T CB 0.260 69.111 68.868 -0.029 0.000 1.264 165 T HN 0.024 nan 8.240 nan 0.000 0.532 166 N N 2.431 121.124 118.700 -0.011 0.000 2.371 166 N HA 0.514 5.254 4.740 -0.000 0.000 0.243 166 N C -0.267 175.261 175.510 0.029 0.000 1.287 166 N CA 0.295 53.359 53.050 0.023 0.000 0.911 166 N CB 0.465 38.970 38.487 0.030 0.000 1.142 166 N HN 0.627 nan 8.380 nan 0.000 0.451 167 A N 0.560 123.402 122.820 0.037 0.000 2.260 167 A HA 0.499 4.819 4.320 -0.000 0.000 0.312 167 A C -0.179 177.468 177.584 0.105 0.000 1.321 167 A CA -0.460 51.577 52.037 -0.000 0.000 0.928 167 A CB 0.149 19.061 19.000 -0.145 0.000 1.158 167 A HN 0.483 nan 8.150 nan 0.000 0.542 168 S N 0.492 116.280 115.700 0.146 0.000 2.607 168 S HA 0.696 5.166 4.470 -0.000 0.000 0.303 168 S C -0.653 174.126 174.600 0.298 0.000 1.086 168 S CA -0.613 57.772 58.200 0.308 0.000 0.995 168 S CB 1.837 65.295 63.200 0.429 0.000 1.084 168 S HN 1.269 nan 8.310 nan 0.000 0.507 169 V N 3.156 123.372 119.914 0.504 0.000 2.577 169 V HA 0.658 4.778 4.120 -0.000 0.000 0.303 169 V C -1.993 174.571 176.094 0.783 0.000 1.042 169 V CA -0.673 61.916 62.300 0.481 0.000 0.872 169 V CB 0.979 33.084 31.823 0.470 0.000 0.998 169 V HN 0.710 nan 8.190 nan 0.000 0.423 170 F N 5.813 125.936 119.950 0.288 0.000 2.404 170 F HA 0.602 5.129 4.527 -0.000 0.000 0.339 170 F C -0.262 175.731 175.800 0.322 0.000 1.105 170 F CA -1.470 56.704 58.000 0.290 0.000 1.087 170 F CB 1.525 40.627 39.000 0.169 0.000 1.143 170 F HN 0.724 nan 8.300 nan 0.000 0.491 171 W N 5.585 127.087 121.300 0.337 0.000 2.739 171 W HA 0.537 5.197 4.660 -0.000 0.000 0.331 171 W C -1.144 175.447 176.519 0.120 0.000 1.049 171 W CA -0.676 56.790 57.345 0.202 0.000 1.234 171 W CB 1.406 30.980 29.460 0.191 0.000 1.404 171 W HN 0.628 nan 8.180 nan 0.000 0.477 172 Q N 3.700 122.937 119.800 -0.938 0.000 2.445 172 Q HA 0.381 4.721 4.340 -0.000 0.000 0.281 172 Q C -0.689 174.314 176.000 -1.662 0.000 1.101 172 Q CA -0.950 54.301 55.803 -0.919 0.000 0.833 172 Q CB 1.928 30.426 28.738 -0.400 0.000 1.416 172 Q HN 0.640 nan 8.270 nan 0.000 0.451 173 H N -0.588 117.827 119.070 -1.092 0.000 2.897 173 H HA 0.178 4.734 4.556 -0.000 0.000 0.347 173 H C 0.748 175.811 175.328 -0.441 0.000 1.068 173 H CA 1.487 57.092 56.048 -0.739 0.000 1.426 173 H CB 0.422 30.006 29.762 -0.298 0.000 1.410 173 H HN 1.042 nan 8.280 nan 0.000 0.597 174 G N 3.493 111.953 108.800 -0.567 0.000 2.148 174 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.254 174 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.254 174 G C 0.185 174.947 174.900 -0.230 0.000 0.981 174 G CA 0.539 45.377 45.100 -0.437 0.000 0.670 174 G HN 0.763 nan 8.290 nan 0.000 0.528 175 Q N 0.274 119.940 119.800 -0.224 0.000 2.256 175 Q HA 0.707 5.047 4.340 -0.000 0.000 0.257 175 Q C 0.635 176.721 176.000 0.144 0.000 0.936 175 Q CA -0.101 55.647 55.803 -0.091 0.000 0.903 175 Q CB 1.278 29.866 28.738 -0.250 0.000 1.263 175 Q HN 0.859 nan 8.270 nan 0.000 0.440 176 A N 3.209 126.087 122.820 0.096 0.000 2.466 176 A HA 0.106 4.426 4.320 -0.000 0.000 0.238 176 A C -0.836 176.851 177.584 0.171 0.000 1.074 176 A CA -0.098 51.990 52.037 0.084 0.000 0.774 176 A CB -0.109 18.979 19.000 0.147 0.000 1.015 176 A HN 0.741 nan 8.150 nan 0.000 0.498 177 Y N 1.557 121.926 120.300 0.115 0.000 2.987 177 Y HA 0.107 4.657 4.550 -0.000 0.000 0.339 177 Y C -1.238 174.674 175.900 0.019 0.000 1.272 177 Y CA -0.357 57.742 58.100 -0.003 0.000 1.562 177 Y CB -0.447 37.964 38.460 -0.081 0.000 1.253 177 Y HN 0.546 nan 8.280 nan 0.000 0.604 178 P HA 0.431 nan 4.420 nan 0.000 0.281 178 P C -1.010 176.274 177.300 -0.028 0.000 1.281 178 P CA -0.764 62.388 63.100 0.087 0.000 0.811 178 P CB 2.117 33.867 31.700 0.084 0.000 1.154 179 R N 0.274 120.751 120.500 -0.038 0.000 2.687 179 R HA 0.530 4.870 4.340 -0.000 0.000 0.265 179 R C -1.844 174.458 176.300 0.004 0.000 1.048 179 R CA -0.546 55.469 56.100 -0.141 0.000 0.884 179 R CB 0.874 31.137 30.300 -0.062 0.000 1.258 179 R HN 0.476 nan 8.270 nan 0.000 0.469 180 F N -1.112 118.858 119.950 0.034 0.000 2.713 180 F HA 0.681 5.208 4.527 -0.000 0.000 0.311 180 F C -1.533 174.280 175.800 0.022 0.000 1.141 180 F CA -1.126 56.893 58.000 0.031 0.000 0.939 180 F CB 1.324 40.347 39.000 0.039 0.000 1.325 180 F HN 0.303 nan 8.300 nan 0.000 0.453 181 S N 1.279 117.206 115.700 0.377 0.000 2.549 181 S HA 0.841 5.310 4.470 -0.000 0.000 0.297 181 S C -1.049 173.646 174.600 0.159 0.000 1.115 181 S CA -0.697 57.639 58.200 0.226 0.000 1.059 181 S CB 1.315 64.585 63.200 0.117 0.000 1.046 181 S HN 0.620 nan 8.310 nan 0.000 0.506 182 L N 4.014 125.323 121.223 0.142 0.000 2.409 182 L HA 0.475 4.815 4.340 -0.000 0.000 0.272 182 L C -2.348 174.580 176.870 0.097 0.000 0.980 182 L CA -2.213 52.677 54.840 0.083 0.000 0.826 182 L CB 2.652 44.789 42.059 0.129 0.000 1.268 182 L HN 0.419 nan 8.230 nan 0.000 0.407 183 P HA -0.001 nan 4.420 nan 0.000 0.274 183 P C -0.478 176.901 177.300 0.132 0.000 1.231 183 P CA -0.370 62.790 63.100 0.100 0.000 0.790 183 P CB 0.633 32.368 31.700 0.059 0.000 0.951 184 F N 3.159 123.109 119.950 -0.001 0.000 2.539 184 F HA -0.043 4.484 4.527 -0.000 0.000 0.393 184 F C 0.582 176.366 175.800 -0.026 0.000 1.032 184 F CA 0.218 58.172 58.000 -0.077 0.000 1.120 184 F CB -0.380 38.495 39.000 -0.210 0.000 1.014 184 F HN 0.161 nan 8.300 nan 0.000 0.546 185 L N 3.885 124.859 121.223 -0.415 0.000 2.448 185 L HA 0.074 4.414 4.340 -0.000 0.000 0.184 185 L C 1.407 177.908 176.870 -0.616 0.000 1.310 185 L CA 0.123 54.762 54.840 -0.334 0.000 2.940 185 L CB -1.119 40.876 42.059 -0.107 0.000 2.857 185 L HN 0.816 nan 8.230 nan 0.000 1.053 186 S N -1.199 114.316 115.700 -0.309 0.000 3.563 186 S HA -0.142 4.328 4.470 -0.000 0.000 0.852 186 S C 0.035 174.538 174.600 -0.161 0.000 1.269 186 S CA 0.291 58.354 58.200 -0.227 0.000 0.817 186 S CB -0.231 62.808 63.200 -0.269 0.000 0.476 186 S HN 0.787 nan 8.310 nan 0.000 0.318 187 V N 1.387 121.273 119.914 -0.048 0.000 3.249 187 V HA 0.780 4.899 4.120 -0.000 0.000 0.338 187 V C 0.762 176.869 176.094 0.022 0.000 1.363 187 V CA 0.788 63.083 62.300 -0.009 0.000 1.205 187 V CB -0.733 31.089 31.823 -0.002 0.000 1.164 187 V HN 1.433 nan 8.190 nan 0.000 0.458 188 A N 0.112 122.958 122.820 0.043 0.000 2.578 188 A HA 0.789 5.109 4.320 -0.000 0.000 0.255 188 A C 1.075 178.711 177.584 0.086 0.000 1.251 188 A CA 0.264 52.324 52.037 0.038 0.000 0.882 188 A CB 0.976 19.985 19.000 0.015 0.000 1.416 188 A HN 0.122 nan 8.150 nan 0.000 0.462 189 S N -0.806 114.856 115.700 -0.064 0.000 2.470 189 S HA 0.459 4.929 4.470 -0.000 0.000 0.225 189 S C 0.605 175.076 174.600 -0.215 0.000 1.006 189 S CA 0.869 58.971 58.200 -0.164 0.000 0.934 189 S CB -0.121 62.895 63.200 -0.306 0.000 0.778 189 S HN 1.445 nan 8.310 nan 0.000 0.517 190 A N 0.068 122.838 122.820 -0.083 0.000 2.601 190 A HA 0.647 4.967 4.320 -0.000 0.000 0.291 190 A C -1.877 175.750 177.584 0.072 0.000 1.075 190 A CA -0.852 51.169 52.037 -0.027 0.000 0.671 190 A CB 0.344 19.231 19.000 -0.188 0.000 1.277 190 A HN 0.092 nan 8.150 nan 0.000 0.417 191 Y N -0.098 120.356 120.300 0.257 0.000 2.346 191 Y HA 0.388 4.938 4.550 -0.000 0.000 0.330 191 Y C -0.132 175.878 175.900 0.183 0.000 1.178 191 Y CA 0.082 58.286 58.100 0.173 0.000 1.331 191 Y CB 0.126 38.706 38.460 0.201 0.000 1.253 191 Y HN 0.491 nan 8.280 nan 0.000 0.529 192 Y N 3.201 123.690 120.300 0.315 0.000 2.383 192 Y HA 0.072 4.622 4.550 -0.000 0.000 0.344 192 Y C 1.155 177.181 175.900 0.211 0.000 0.986 192 Y CA -0.435 57.794 58.100 0.213 0.000 1.175 192 Y CB 0.812 39.277 38.460 0.007 0.000 1.152 192 Y HN 0.579 nan 8.280 nan 0.000 0.511 193 M N 2.434 122.291 119.600 0.427 0.000 2.334 193 M HA 0.058 4.538 4.480 -0.000 0.000 0.266 193 M C -0.526 175.936 176.300 0.270 0.000 1.082 193 M CA 1.001 56.548 55.300 0.411 0.000 1.141 193 M CB -0.281 32.683 32.600 0.606 0.000 1.380 193 M HN 0.440 nan 8.290 nan 0.000 0.440 194 F N -1.675 118.360 119.950 0.140 0.000 2.675 194 F HA 0.465 4.992 4.527 -0.000 0.000 0.324 194 F C -0.751 175.140 175.800 0.152 0.000 1.106 194 F CA -1.594 56.465 58.000 0.099 0.000 0.970 194 F CB 1.307 40.334 39.000 0.045 0.000 1.385 194 F HN -0.072 nan 8.300 nan 0.000 0.489 195 Y N 1.099 121.421 120.300 0.037 0.000 2.269 195 Y HA 0.095 4.645 4.550 -0.000 0.000 0.316 195 Y C -0.750 174.952 175.900 -0.329 0.000 1.183 195 Y CA -0.897 57.110 58.100 -0.155 0.000 1.534 195 Y CB 0.457 38.717 38.460 -0.333 0.000 1.244 195 Y HN 0.614 nan 8.280 nan 0.000 0.425 196 D N 3.491 123.772 120.400 -0.200 0.000 2.736 196 D HA 0.306 4.946 4.640 -0.000 0.000 0.228 196 D C 0.159 176.133 176.300 -0.544 0.000 1.077 196 D CA 1.131 54.910 54.000 -0.368 0.000 1.096 196 D CB -0.150 40.636 40.800 -0.025 0.000 1.138 196 D HN 0.691 nan 8.370 nan 0.000 0.461 197 G N 0.023 108.153 108.800 -1.116 0.000 2.727 197 G HA2 0.526 4.486 3.960 -0.000 0.000 0.289 197 G HA3 0.526 4.486 3.960 -0.000 0.000 0.289 197 G C -1.540 172.851 174.900 -0.847 0.000 1.418 197 G CA -0.616 43.907 45.100 -0.960 0.000 0.818 197 G HN 0.173 nan 8.290 nan 0.000 0.486 198 Y N -1.175 118.946 120.300 -0.299 0.000 2.914 198 Y HA 0.545 5.095 4.550 -0.000 0.000 0.315 198 Y C 0.256 176.103 175.900 -0.089 0.000 1.345 198 Y CA -0.614 57.409 58.100 -0.128 0.000 1.121 198 Y CB 1.324 39.769 38.460 -0.025 0.000 1.363 198 Y HN 0.500 nan 8.280 nan 0.000 0.566 199 D N -0.066 120.451 120.400 0.196 0.000 2.451 199 D HA 0.095 4.735 4.640 -0.000 0.000 0.259 199 D C 0.288 176.629 176.300 0.068 0.000 1.201 199 D CA 0.017 54.072 54.000 0.093 0.000 1.028 199 D CB 1.227 42.074 40.800 0.079 0.000 1.095 199 D HN 0.629 nan 8.370 nan 0.000 0.539 200 E N -0.828 119.396 120.200 0.040 0.000 2.482 200 E HA -0.046 4.304 4.350 -0.000 0.000 0.196 200 E C 0.056 176.662 176.600 0.010 0.000 1.047 200 E CA 0.409 56.823 56.400 0.025 0.000 0.869 200 E CB 0.296 30.007 29.700 0.019 0.000 0.836 200 E HN 0.330 nan 8.360 nan 0.000 0.520 201 Q N 0.983 120.789 119.800 0.010 0.000 2.462 201 Q HA 0.071 4.411 4.340 -0.000 0.000 0.395 201 Q C -1.162 174.826 176.000 -0.019 0.000 0.911 201 Q CA -0.341 55.458 55.803 -0.006 0.000 1.112 201 Q CB 0.708 29.446 28.738 -0.001 0.000 1.350 201 Q HN 0.059 nan 8.270 nan 0.000 0.407 202 D N 2.103 122.478 120.400 -0.042 0.000 2.859 202 D HA -0.233 4.407 4.640 -0.000 0.000 0.214 202 D C -0.365 175.868 176.300 -0.111 0.000 1.250 202 D CA 1.362 55.275 54.000 -0.145 0.000 0.635 202 D CB -0.586 40.078 40.800 -0.227 0.000 0.961 202 D HN 0.452 nan 8.370 nan 0.000 0.395 203 Q N -0.588 119.263 119.800 0.085 0.000 2.435 203 Q HA 0.418 4.758 4.340 -0.000 0.000 0.282 203 Q C -0.225 175.915 176.000 0.235 0.000 1.020 203 Q CA -0.817 55.081 55.803 0.158 0.000 0.820 203 Q CB 1.442 30.218 28.738 0.064 0.000 1.436 203 Q HN 0.079 nan 8.270 nan 0.000 0.395 204 N N 0.870 119.707 118.700 0.228 0.000 2.926 204 N HA -0.216 4.524 4.740 -0.000 0.000 0.249 204 N C -1.320 174.244 175.510 0.090 0.000 1.100 204 N CA 0.501 53.633 53.050 0.136 0.000 0.777 204 N CB -1.331 37.190 38.487 0.057 0.000 1.112 204 N HN 0.700 nan 8.380 nan 0.000 0.552 205 Y N 1.499 121.758 120.300 -0.067 0.000 2.921 205 Y HA 0.130 4.680 4.550 -0.000 0.000 0.366 205 Y C 1.102 176.834 175.900 -0.278 0.000 1.280 205 Y CA 2.073 59.858 58.100 -0.525 0.000 1.630 205 Y CB -0.386 37.731 38.460 -0.572 0.000 1.151 205 Y HN 0.422 nan 8.280 nan 0.000 0.552 206 G N 3.089 111.533 108.800 -0.594 0.000 2.333 206 G HA2 0.021 3.981 3.960 -0.000 0.000 0.330 206 G HA3 0.021 3.981 3.960 -0.000 0.000 0.330 206 G C 0.338 175.116 174.900 -0.203 0.000 1.465 206 G CA -0.240 44.638 45.100 -0.370 0.000 0.996 206 G HN 1.135 nan 8.290 nan 0.000 0.655 207 T N -1.759 112.723 114.554 -0.120 0.000 2.869 207 T HA 0.019 4.369 4.350 -0.000 0.000 0.270 207 T C 2.496 176.998 174.700 -0.331 0.000 1.082 207 T CA 2.528 64.570 62.100 -0.097 0.000 1.123 207 T CB -0.269 68.602 68.868 0.005 0.000 0.856 207 T HN 2.030 nan 8.240 nan 0.000 0.499 208 A N 1.978 124.526 122.820 -0.453 0.000 2.019 208 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 208 A C 2.411 179.811 177.584 -0.308 0.000 1.164 208 A CA 1.441 53.103 52.037 -0.624 0.000 0.644 208 A CB -0.910 17.900 19.000 -0.316 0.000 0.805 208 A HN 0.564 nan 8.150 nan 0.000 0.449 209 N N -0.474 118.122 118.700 -0.172 0.000 2.348 209 N HA -0.138 4.602 4.740 -0.000 0.000 0.185 209 N C 1.690 177.161 175.510 -0.065 0.000 1.019 209 N CA 2.128 55.136 53.050 -0.070 0.000 0.880 209 N CB -0.021 38.466 38.487 0.001 0.000 0.965 209 N HN 0.766 nan 8.380 nan 0.000 0.437 210 T N -3.370 111.106 114.554 -0.129 0.000 3.321 210 T HA 0.109 4.459 4.350 -0.000 0.000 0.251 210 T C 0.558 175.178 174.700 -0.133 0.000 0.999 210 T CA -0.400 61.621 62.100 -0.132 0.000 1.186 210 T CB -0.383 68.357 68.868 -0.213 0.000 1.163 210 T HN -0.134 nan 8.240 nan 0.000 0.399 211 N N 3.837 122.443 118.700 -0.157 0.000 2.850 211 N HA 0.025 4.765 4.740 -0.000 0.000 0.324 211 N C -0.513 174.883 175.510 -0.190 0.000 1.182 211 N CA 0.278 53.237 53.050 -0.151 0.000 1.177 211 N CB -0.904 37.510 38.487 -0.122 0.000 1.424 211 N HN 0.450 nan 8.380 nan 0.000 0.536 212 N N 1.557 120.163 118.700 -0.156 0.000 2.546 212 N HA 0.166 4.906 4.740 -0.000 0.000 0.238 212 N C 0.476 175.906 175.510 -0.134 0.000 0.984 212 N CA -0.322 52.635 53.050 -0.155 0.000 0.935 212 N CB 0.580 38.990 38.487 -0.128 0.000 1.122 212 N HN 0.094 nan 8.380 nan 0.000 0.510 213 M N 1.330 120.833 119.600 -0.161 0.000 2.371 213 M HA 0.282 4.762 4.480 -0.000 0.000 0.246 213 M C 1.087 177.294 176.300 -0.155 0.000 1.103 213 M CA -0.122 55.108 55.300 -0.117 0.000 1.010 213 M CB -0.665 31.865 32.600 -0.117 0.000 1.457 213 M HN 0.570 nan 8.290 nan 0.000 0.486 214 G N 0.786 109.452 108.800 -0.223 0.000 2.418 214 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.206 214 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.206 214 G C -0.937 173.751 174.900 -0.353 0.000 1.202 214 G CA -0.461 44.467 45.100 -0.287 0.000 1.061 214 G HN 0.370 nan 8.290 nan 0.000 0.563 215 S N -0.873 114.589 115.700 -0.397 0.000 2.564 215 S HA 0.696 5.166 4.470 -0.000 0.000 0.274 215 S C -1.276 173.177 174.600 -0.245 0.000 1.124 215 S CA -0.412 57.605 58.200 -0.304 0.000 0.869 215 S CB 2.013 65.088 63.200 -0.209 0.000 1.105 215 S HN 1.618 nan 8.310 nan 0.000 0.472 216 L N 2.134 123.354 121.223 -0.006 0.000 2.305 216 L HA 0.777 5.117 4.340 -0.000 0.000 0.284 216 L C -1.163 175.848 176.870 0.235 0.000 1.013 216 L CA -0.325 54.617 54.840 0.169 0.000 0.819 216 L CB 0.071 42.369 42.059 0.399 0.000 1.227 216 L HN 0.901 nan 8.230 nan 0.000 0.417 217 C N 2.546 121.968 119.300 0.203 0.000 2.614 217 C HA 0.971 5.431 4.460 -0.000 0.000 0.320 217 C C 0.169 175.372 174.990 0.354 0.000 1.200 217 C CA -0.613 58.552 59.018 0.246 0.000 1.700 217 C CB 1.216 29.007 27.740 0.085 0.000 2.275 217 C HN 0.945 nan 8.230 nan 0.000 0.492 218 S N 0.630 116.494 115.700 0.273 0.000 2.704 218 S HA 1.007 5.477 4.470 -0.000 0.000 0.296 218 S C -1.169 173.333 174.600 -0.164 0.000 1.138 218 S CA -0.976 57.166 58.200 -0.096 0.000 0.875 218 S CB 1.891 64.833 63.200 -0.429 0.000 1.151 218 S HN 1.093 nan 8.310 nan 0.000 0.500 219 R N -0.428 119.762 120.500 -0.516 0.000 2.808 219 R HA 0.463 4.803 4.340 -0.000 0.000 0.254 219 R C -1.506 174.475 176.300 -0.532 0.000 1.145 219 R CA -0.548 55.214 56.100 -0.565 0.000 1.066 219 R CB -0.388 29.201 30.300 -1.185 0.000 1.268 219 R HN 0.857 nan 8.270 nan 0.000 0.447 220 I N 3.647 124.005 120.570 -0.354 0.000 2.683 220 I HA 0.024 4.194 4.170 -0.000 0.000 0.286 220 I C 0.119 176.018 176.117 -0.363 0.000 1.175 220 I CA -0.034 61.091 61.300 -0.292 0.000 1.429 220 I CB 1.003 38.901 38.000 -0.170 0.000 1.371 220 I HN 0.652 nan 8.210 nan 0.000 0.569 221 V N 5.215 124.931 119.914 -0.330 0.000 2.500 221 V HA -0.067 4.053 4.120 -0.000 0.000 0.243 221 V C 1.106 177.092 176.094 -0.179 0.000 1.039 221 V CA 0.917 63.032 62.300 -0.309 0.000 1.053 221 V CB -0.750 30.869 31.823 -0.340 0.000 0.695 221 V HN 0.875 nan 8.190 nan 0.000 0.463 222 T N 2.076 116.539 114.554 -0.152 0.000 2.849 222 T HA -0.004 4.346 4.350 -0.000 0.000 0.289 222 T C 0.201 174.934 174.700 0.055 0.000 1.010 222 T CA 0.346 62.398 62.100 -0.080 0.000 1.161 222 T CB 0.334 69.087 68.868 -0.192 0.000 0.989 222 T HN 0.361 nan 8.240 nan 0.000 0.523 223 E N 2.306 122.569 120.200 0.105 0.000 2.455 223 E HA 0.057 4.407 4.350 -0.000 0.000 0.259 223 E C 0.189 177.031 176.600 0.404 0.000 1.245 223 E CA -0.050 56.492 56.400 0.237 0.000 1.013 223 E CB 0.389 30.167 29.700 0.131 0.000 0.978 223 E HN 0.441 nan 8.360 nan 0.000 0.479 224 K N 2.169 122.775 120.400 0.344 0.000 2.543 224 K HA -0.058 4.262 4.320 -0.000 0.000 0.279 224 K C 0.261 176.820 176.600 -0.069 0.000 1.001 224 K CA 0.665 56.836 56.287 -0.192 0.000 1.088 224 K CB -0.171 32.246 32.500 -0.138 0.000 0.863 224 K HN 0.570 nan 8.250 nan 0.000 0.488 225 H N 0.602 119.416 119.070 -0.427 0.000 3.742 225 H HA 0.283 4.839 4.556 -0.000 0.000 0.342 225 H C 0.272 175.424 175.328 -0.294 0.000 1.682 225 H CA -0.750 55.151 56.048 -0.246 0.000 1.177 225 H CB 0.448 30.145 29.762 -0.109 0.000 1.602 225 H HN 0.296 nan 8.280 nan 0.000 0.699 226 I N 0.517 120.804 120.570 -0.473 0.000 4.070 226 I HA 0.123 4.293 4.170 -0.000 0.000 0.328 226 I C 0.160 175.836 176.117 -0.735 0.000 1.298 226 I CA 0.103 61.025 61.300 -0.630 0.000 1.173 226 I CB -0.898 36.717 38.000 -0.641 0.000 1.051 226 I HN 0.386 nan 8.210 nan 0.000 0.409 227 H N 2.007 120.902 119.070 -0.291 0.000 2.466 227 H HA 0.391 4.947 4.556 -0.000 0.000 0.338 227 H C -0.205 175.031 175.328 -0.153 0.000 1.091 227 H CA -0.610 55.357 56.048 -0.135 0.000 1.207 227 H CB 2.118 31.894 29.762 0.024 0.000 1.466 227 H HN -0.066 nan 8.280 nan 0.000 0.493 228 K N 2.594 122.987 120.400 -0.012 0.000 2.276 228 K HA 0.376 4.696 4.320 -0.000 0.000 0.283 228 K C -0.442 176.162 176.600 0.008 0.000 1.044 228 K CA -0.409 55.861 56.287 -0.028 0.000 0.944 228 K CB 0.471 32.934 32.500 -0.062 0.000 1.012 228 K HN 0.483 nan 8.250 nan 0.000 0.472 229 V N 0.047 119.987 119.914 0.043 0.000 3.216 229 V HA 0.441 4.561 4.120 -0.000 0.000 0.302 229 V C -1.389 174.796 176.094 0.151 0.000 1.286 229 V CA -1.009 61.317 62.300 0.044 0.000 1.048 229 V CB 1.735 33.617 31.823 0.098 0.000 1.081 229 V HN 0.907 nan 8.190 nan 0.000 0.442 230 H N 1.123 120.209 119.070 0.027 0.000 2.547 230 H HA 0.686 5.242 4.556 -0.000 0.000 0.342 230 H C -1.399 173.936 175.328 0.012 0.000 1.048 230 H CA -0.707 55.350 56.048 0.015 0.000 1.204 230 H CB 2.156 31.920 29.762 0.003 0.000 1.493 230 H HN 0.545 nan 8.280 nan 0.000 0.511 231 I N 3.723 124.354 120.570 0.102 0.000 2.321 231 I HA 0.124 4.294 4.170 -0.000 0.000 0.291 231 I C -0.435 175.676 176.117 -0.011 0.000 0.998 231 I CA -0.389 60.940 61.300 0.049 0.000 1.227 231 I CB 1.258 39.286 38.000 0.048 0.000 1.368 231 I HN 0.485 nan 8.210 nan 0.000 0.466 232 M N 7.600 127.185 119.600 -0.024 0.000 2.018 232 M HA 0.427 4.907 4.480 -0.000 0.000 0.311 232 M C -0.962 175.287 176.300 -0.084 0.000 0.928 232 M CA -0.210 55.050 55.300 -0.067 0.000 0.911 232 M CB 0.861 33.427 32.600 -0.057 0.000 1.447 232 M HN 0.545 nan 8.290 nan 0.000 0.407 233 T N 3.366 117.866 114.554 -0.089 0.000 2.770 233 T HA 0.592 4.942 4.350 -0.000 0.000 0.297 233 T C 0.098 174.703 174.700 -0.159 0.000 0.997 233 T CA -0.793 61.250 62.100 -0.095 0.000 0.949 233 T CB 0.580 69.473 68.868 0.042 0.000 0.941 233 T HN 0.660 nan 8.240 nan 0.000 0.457 234 R N 2.376 122.792 120.500 -0.140 0.000 2.500 234 R HA 0.583 4.923 4.340 -0.000 0.000 0.275 234 R C -0.294 175.894 176.300 -0.186 0.000 1.051 234 R CA -0.669 55.316 56.100 -0.191 0.000 1.088 234 R CB 1.034 31.297 30.300 -0.061 0.000 1.063 234 R HN 0.611 nan 8.270 nan 0.000 0.511 235 I N 2.893 123.250 120.570 -0.355 0.000 2.382 235 I HA 0.259 4.429 4.170 -0.000 0.000 0.286 235 I C -0.994 174.865 176.117 -0.429 0.000 1.002 235 I CA -0.650 60.487 61.300 -0.271 0.000 1.135 235 I CB 1.048 38.925 38.000 -0.205 0.000 1.288 235 I HN 0.422 nan 8.210 nan 0.000 0.448 236 Y N 4.756 125.005 120.300 -0.085 0.000 2.420 236 Y HA 0.495 5.045 4.550 -0.000 0.000 0.334 236 Y C 0.152 176.070 175.900 0.030 0.000 1.094 236 Y CA -0.495 57.579 58.100 -0.043 0.000 1.126 236 Y CB 1.286 39.697 38.460 -0.082 0.000 1.217 236 Y HN 0.429 nan 8.280 nan 0.000 0.462 237 H N 3.243 122.348 119.070 0.058 0.000 2.934 237 H HA 0.365 4.921 4.556 -0.000 0.000 0.340 237 H C -1.751 173.598 175.328 0.034 0.000 1.008 237 H CA -0.939 55.129 56.048 0.035 0.000 1.317 237 H CB 1.738 31.503 29.762 0.005 0.000 1.670 237 H HN 0.783 nan 8.280 nan 0.000 0.516 238 K N 3.654 123.925 120.400 -0.215 0.000 2.221 238 K HA 0.721 5.041 4.320 -0.000 0.000 0.258 238 K C -1.073 175.336 176.600 -0.320 0.000 0.944 238 K CA -0.768 55.437 56.287 -0.135 0.000 0.823 238 K CB 1.460 33.912 32.500 -0.080 0.000 1.113 238 K HN 0.605 nan 8.250 nan 0.000 0.431 239 A N 3.839 126.580 122.820 -0.131 0.000 2.306 239 A HA 0.511 4.831 4.320 -0.000 0.000 0.314 239 A C -0.986 176.545 177.584 -0.089 0.000 1.164 239 A CA -0.558 51.391 52.037 -0.146 0.000 0.822 239 A CB 0.620 19.441 19.000 -0.298 0.000 1.130 239 A HN 0.772 nan 8.150 nan 0.000 0.496 240 K N 0.416 120.784 120.400 -0.053 0.000 2.435 240 K HA 0.510 4.830 4.320 -0.000 0.000 0.251 240 K C -1.224 175.336 176.600 -0.067 0.000 0.954 240 K CA -0.949 55.247 56.287 -0.152 0.000 0.820 240 K CB 1.552 33.774 32.500 -0.464 0.000 1.292 240 K HN 0.939 nan 8.250 nan 0.000 0.436 241 H N -0.829 118.277 119.070 0.062 0.000 2.794 241 H HA -0.124 4.432 4.556 -0.000 0.000 0.334 241 H C -0.724 174.634 175.328 0.050 0.000 1.154 241 H CA -0.500 55.573 56.048 0.041 0.000 1.129 241 H CB -1.594 28.198 29.762 0.049 0.000 1.600 241 H HN 0.092 nan 8.280 nan 0.000 0.410 242 V N 1.571 121.551 119.914 0.110 0.000 2.850 242 V HA 0.545 4.665 4.120 -0.000 0.000 0.315 242 V C 0.489 176.525 176.094 -0.097 0.000 1.064 242 V CA -0.564 61.760 62.300 0.041 0.000 0.979 242 V CB 2.386 34.199 31.823 -0.016 0.000 1.039 242 V HN 0.379 nan 8.190 nan 0.000 0.452 243 K N 1.339 121.644 120.400 -0.159 0.000 2.527 243 K HA 0.844 5.164 4.320 -0.000 0.000 0.260 243 K C -1.207 175.071 176.600 -0.537 0.000 0.937 243 K CA -0.601 55.418 56.287 -0.447 0.000 0.826 243 K CB 2.728 34.929 32.500 -0.499 0.000 1.359 243 K HN 0.910 nan 8.250 nan 0.000 0.434 244 A N 1.985 124.292 122.820 -0.854 0.000 2.574 244 A HA 0.759 5.079 4.320 -0.000 0.000 0.297 244 A C -1.973 175.376 177.584 -0.390 0.000 1.062 244 A CA -0.770 50.978 52.037 -0.482 0.000 0.686 244 A CB 1.363 19.886 19.000 -0.795 0.000 1.285 244 A HN 0.631 nan 8.150 nan 0.000 0.403 245 W N -0.290 121.106 121.300 0.160 0.000 2.864 245 W HA 0.460 5.120 4.660 -0.000 0.000 0.343 245 W C -0.513 176.193 176.519 0.311 0.000 1.109 245 W CA -0.608 56.872 57.345 0.226 0.000 1.192 245 W CB 1.658 31.231 29.460 0.190 0.000 1.426 245 W HN 1.076 nan 8.180 nan 0.000 0.529 246 C N 2.836 122.418 119.300 0.470 0.000 2.026 246 C HA -0.166 4.294 4.460 -0.000 0.000 0.226 246 C C -1.426 173.687 174.990 0.205 0.000 0.989 246 C CA -1.130 58.060 59.018 0.286 0.000 3.031 246 C CB -2.508 25.395 27.740 0.272 0.000 1.759 246 C HN 0.147 nan 8.230 nan 0.000 0.289 247 P HA 0.430 nan 4.420 nan 0.000 0.272 247 P C -0.055 177.164 177.300 -0.135 0.000 1.230 247 P CA 0.444 63.486 63.100 -0.098 0.000 0.788 247 P CB 0.761 32.381 31.700 -0.132 0.000 0.949 248 R N 1.119 121.484 120.500 -0.225 0.000 2.912 248 R HA 0.594 4.934 4.340 -0.000 0.000 0.262 248 R C -2.176 174.018 176.300 -0.177 0.000 1.057 248 R CA -2.113 53.863 56.100 -0.207 0.000 0.981 248 R CB 0.891 31.008 30.300 -0.305 0.000 1.201 248 R HN 0.415 nan 8.270 nan 0.000 0.484 249 P HA 0.143 nan 4.420 nan 0.000 0.275 249 P C -2.402 174.857 177.300 -0.068 0.000 1.228 249 P CA -1.078 61.963 63.100 -0.097 0.000 0.786 249 P CB 0.269 31.921 31.700 -0.080 0.000 0.927 250 P HA 0.168 nan 4.420 nan 0.000 0.273 250 P C 0.048 177.361 177.300 0.022 0.000 1.250 250 P CA -0.286 62.821 63.100 0.012 0.000 0.793 250 P CB 0.638 32.347 31.700 0.015 0.000 1.011 251 R N 0.436 120.973 120.500 0.061 0.000 2.738 251 R HA 0.371 4.711 4.340 -0.000 0.000 0.268 251 R C 0.723 177.000 176.300 -0.038 0.000 1.062 251 R CA 0.866 56.961 56.100 -0.008 0.000 1.158 251 R CB -0.270 30.018 30.300 -0.020 0.000 1.046 251 R HN 0.563 nan 8.270 nan 0.000 0.493 252 A N 3.527 126.293 122.820 -0.089 0.000 2.242 252 A HA 0.337 4.657 4.320 -0.000 0.000 0.205 252 A C -0.340 177.215 177.584 -0.048 0.000 1.353 252 A CA -0.115 51.891 52.037 -0.053 0.000 1.005 252 A CB 0.203 19.175 19.000 -0.046 0.000 1.127 252 A HN 0.430 nan 8.150 nan 0.000 0.498 253 L N 0.495 121.661 121.223 -0.095 0.000 2.354 253 L HA 0.430 4.770 4.340 -0.000 0.000 0.264 253 L C -0.468 176.341 176.870 -0.101 0.000 1.008 253 L CA -1.015 53.798 54.840 -0.045 0.000 0.819 253 L CB 1.613 43.699 42.059 0.044 0.000 1.339 253 L HN 0.167 nan 8.230 nan 0.000 0.420 254 E N 0.633 120.825 120.200 -0.014 0.000 2.565 254 E HA -0.065 4.285 4.350 -0.000 0.000 0.268 254 E C -1.303 175.295 176.600 -0.005 0.000 1.000 254 E CA 0.665 57.080 56.400 0.024 0.000 0.964 254 E CB 0.246 29.983 29.700 0.061 0.000 0.955 254 E HN 0.266 nan 8.360 nan 0.000 0.459 255 Y N 0.622 120.950 120.300 0.047 0.000 2.304 255 Y HA 0.002 4.552 4.550 -0.000 0.000 0.327 255 Y C 1.755 177.679 175.900 0.039 0.000 1.209 255 Y CA 0.467 58.591 58.100 0.040 0.000 1.299 255 Y CB 1.289 39.756 38.460 0.012 0.000 1.249 255 Y HN 0.625 nan 8.280 nan 0.000 0.519 256 T N -0.842 113.831 114.554 0.198 0.000 3.114 256 T HA 0.380 4.730 4.350 -0.000 0.000 0.240 256 T C 0.282 175.043 174.700 0.102 0.000 0.983 256 T CA -0.209 61.966 62.100 0.125 0.000 1.151 256 T CB 0.342 69.272 68.868 0.102 0.000 0.974 256 T HN 0.497 nan 8.240 nan 0.000 0.442 257 R N 0.649 121.212 120.500 0.106 0.000 2.795 257 R HA 0.789 5.129 4.340 -0.000 0.000 0.275 257 R C -0.970 175.340 176.300 0.017 0.000 0.981 257 R CA -0.895 55.238 56.100 0.056 0.000 0.917 257 R CB 1.833 32.168 30.300 0.058 0.000 1.202 257 R HN 0.397 nan 8.270 nan 0.000 0.469 258 A N 1.346 124.124 122.820 -0.070 0.000 2.498 258 A HA 0.149 4.469 4.320 -0.000 0.000 0.239 258 A C 0.068 177.557 177.584 -0.159 0.000 1.068 258 A CA 0.097 51.987 52.037 -0.246 0.000 0.766 258 A CB -0.232 18.527 19.000 -0.402 0.000 1.003 258 A HN 0.976 nan 8.150 nan 0.000 0.497 259 H N -0.762 118.264 119.070 -0.073 0.000 2.921 259 H HA -0.144 4.412 4.556 -0.000 0.000 0.281 259 H C 0.170 175.464 175.328 -0.057 0.000 1.165 259 H CA 1.777 57.773 56.048 -0.088 0.000 1.151 259 H CB -1.158 28.554 29.762 -0.084 0.000 1.311 259 H HN 0.748 nan 8.280 nan 0.000 0.361 260 R N -0.983 119.556 120.500 0.065 0.000 2.707 260 R HA 0.294 4.634 4.340 -0.000 0.000 0.272 260 R C 1.073 177.428 176.300 0.091 0.000 1.011 260 R CA 0.235 56.388 56.100 0.088 0.000 0.893 260 R CB 1.160 31.528 30.300 0.113 0.000 1.233 260 R HN 0.100 nan 8.270 nan 0.000 0.464 261 T N -1.134 113.486 114.554 0.110 0.000 3.054 261 T HA 0.034 4.384 4.350 -0.000 0.000 0.259 261 T C 0.563 175.334 174.700 0.118 0.000 1.092 261 T CA -0.114 62.041 62.100 0.092 0.000 1.121 261 T CB -0.284 68.640 68.868 0.094 0.000 0.912 261 T HN 0.488 nan 8.240 nan 0.000 0.489 262 N N 2.032 120.852 118.700 0.200 0.000 1.989 262 N HA -0.038 4.702 4.740 -0.000 0.000 0.288 262 N C 0.363 176.120 175.510 0.412 0.000 1.216 262 N CA 1.032 54.278 53.050 0.326 0.000 0.822 262 N CB -0.088 38.516 38.487 0.195 0.000 1.049 262 N HN 0.667 nan 8.380 nan 0.000 0.479 263 F N -2.885 117.068 119.950 0.005 0.000 2.828 263 F HA 0.363 4.890 4.527 -0.000 0.000 0.368 263 F C 0.448 176.245 175.800 -0.005 0.000 0.877 263 F CA -0.958 57.034 58.000 -0.013 0.000 1.071 263 F CB 0.019 38.999 39.000 -0.033 0.000 1.006 263 F HN 0.095 nan 8.300 nan 0.000 0.598 264 K N 3.581 123.619 120.400 -0.603 0.000 2.484 264 K HA 0.284 4.604 4.320 -0.000 0.000 0.280 264 K C -0.893 175.598 176.600 -0.181 0.000 1.013 264 K CA 0.249 56.250 56.287 -0.478 0.000 1.029 264 K CB 0.441 32.657 32.500 -0.473 0.000 0.902 264 K HN 0.599 nan 8.250 nan 0.000 0.481 265 I N 2.646 123.141 120.570 -0.125 0.000 2.646 265 I HA 0.199 4.369 4.170 -0.000 0.000 0.299 265 I C -0.585 175.503 176.117 -0.050 0.000 1.036 265 I CA -1.219 60.047 61.300 -0.057 0.000 1.074 265 I CB 1.708 39.694 38.000 -0.024 0.000 1.258 265 I HN 0.785 nan 8.210 nan 0.000 0.430 266 E N 6.179 126.361 120.200 -0.030 0.000 2.918 266 E HA -0.156 4.194 4.350 -0.000 0.000 0.232 266 E C -0.693 175.893 176.600 -0.022 0.000 1.073 266 E CA 0.711 57.097 56.400 -0.024 0.000 0.949 266 E CB -0.372 29.321 29.700 -0.013 0.000 0.937 266 E HN 0.409 nan 8.360 nan 0.000 0.536 267 D N 3.614 123.998 120.400 -0.028 0.000 2.890 267 D HA -0.242 4.398 4.640 -0.000 0.000 0.226 267 D C -0.608 175.680 176.300 -0.020 0.000 1.207 267 D CA 0.972 54.958 54.000 -0.023 0.000 0.764 267 D CB -0.387 40.403 40.800 -0.016 0.000 0.948 267 D HN 0.542 nan 8.370 nan 0.000 0.404 268 R N -0.214 120.270 120.500 -0.026 0.000 2.604 268 R HA 0.215 4.555 4.340 -0.000 0.000 0.261 268 R C -0.079 176.205 176.300 -0.027 0.000 1.080 268 R CA -0.605 55.483 56.100 -0.020 0.000 0.917 268 R CB 1.463 31.755 30.300 -0.013 0.000 1.252 268 R HN 0.193 nan 8.270 nan 0.000 0.456 269 S N 1.969 117.659 115.700 -0.017 0.000 2.576 269 S HA 0.190 4.660 4.470 -0.000 0.000 0.272 269 S C 0.518 175.110 174.600 -0.013 0.000 1.352 269 S CA -0.487 57.703 58.200 -0.016 0.000 1.021 269 S CB 0.292 63.489 63.200 -0.005 0.000 0.887 269 S HN 0.349 nan 8.310 nan 0.000 0.542 270 I N 1.567 122.132 120.570 -0.009 0.000 2.406 270 I HA 0.310 4.480 4.170 -0.000 0.000 0.293 270 I C 0.265 176.403 176.117 0.034 0.000 1.101 270 I CA 0.289 61.598 61.300 0.016 0.000 1.334 270 I CB -0.254 37.764 38.000 0.031 0.000 1.421 270 I HN 0.556 nan 8.210 nan 0.000 0.513 271 Q N 5.256 125.079 119.800 0.040 0.000 2.368 271 Q HA 0.416 4.756 4.340 -0.000 0.000 0.263 271 Q C 0.364 176.388 176.000 0.039 0.000 1.009 271 Q CA -0.456 55.368 55.803 0.034 0.000 0.818 271 Q CB 1.245 29.998 28.738 0.025 0.000 1.239 271 Q HN 0.841 nan 8.270 nan 0.000 0.464 272 T N 0.176 114.750 114.554 0.034 0.000 4.143 272 T HA 0.654 5.004 4.350 -0.000 0.000 0.317 272 T C 0.664 175.377 174.700 0.022 0.000 1.184 272 T CA 0.355 62.471 62.100 0.028 0.000 0.934 272 T CB 0.178 69.060 68.868 0.023 0.000 2.144 272 T HN 0.486 nan 8.240 nan 0.000 0.495 273 A N -0.653 122.178 122.820 0.018 0.000 2.653 273 A HA 0.479 4.799 4.320 -0.000 0.000 0.248 273 A C 0.679 178.272 177.584 0.015 0.000 1.211 273 A CA -0.526 51.521 52.037 0.018 0.000 0.991 273 A CB -0.115 18.896 19.000 0.019 0.000 1.252 273 A HN 0.692 nan 8.150 nan 0.000 0.593 274 I N 1.640 122.218 120.570 0.013 0.000 2.505 274 I HA 0.145 4.315 4.170 -0.000 0.000 0.287 274 I C 0.027 176.151 176.117 0.011 0.000 1.104 274 I CA -0.125 61.182 61.300 0.011 0.000 1.387 274 I CB 0.987 38.993 38.000 0.010 0.000 1.404 274 I HN -0.115 nan 8.210 nan 0.000 0.528 275 V N 5.779 125.699 119.914 0.010 0.000 2.834 275 V HA 0.206 4.326 4.120 -0.000 0.000 0.301 275 V C 0.781 176.880 176.094 0.009 0.000 1.066 275 V CA -0.284 62.022 62.300 0.010 0.000 1.052 275 V CB 1.823 33.652 31.823 0.010 0.000 1.021 275 V HN 0.925 nan 8.190 nan 0.000 0.480 276 T N 3.336 117.895 114.554 0.008 0.000 2.927 276 T HA 0.769 5.119 4.350 -0.000 0.000 0.281 276 T C -0.448 174.256 174.700 0.007 0.000 0.998 276 T CA -0.886 61.218 62.100 0.007 0.000 1.019 276 T CB 1.478 70.351 68.868 0.007 0.000 1.061 276 T HN 0.813 nan 8.240 nan 0.000 0.518 277 R N 0.781 121.284 120.500 0.006 0.000 2.836 277 R HA 0.557 4.897 4.340 -0.000 0.000 0.269 277 R C -2.352 173.951 176.300 0.005 0.000 1.010 277 R CA -1.829 54.274 56.100 0.005 0.000 0.930 277 R CB -0.347 29.956 30.300 0.005 0.000 1.218 277 R HN 0.374 nan 8.270 nan 0.000 0.473 278 P HA 0.120 nan 4.420 nan 0.000 0.214 278 P C -0.009 177.293 177.300 0.004 0.000 1.162 278 P CA 0.677 63.779 63.100 0.004 0.000 0.874 278 P CB 0.358 32.060 31.700 0.004 0.000 0.784 279 I N -0.585 119.987 120.570 0.004 0.000 2.894 279 I HA 0.096 4.266 4.170 -0.000 0.000 0.302 279 I C 0.524 176.643 176.117 0.003 0.000 1.188 279 I CA -1.125 60.177 61.300 0.003 0.000 1.014 279 I CB 2.184 40.185 38.000 0.003 0.000 1.242 279 I HN -0.182 nan 8.210 nan 0.000 0.430 280 I N 1.825 122.397 120.570 0.003 0.000 3.564 280 I HA 0.030 4.200 4.170 -0.000 0.000 0.294 280 I C 1.096 177.214 176.117 0.003 0.000 1.289 280 I CA 0.651 61.953 61.300 0.003 0.000 1.325 280 I CB -1.749 36.252 38.000 0.003 0.000 1.039 280 I HN 0.624 nan 8.210 nan 0.000 0.474 281 T N -0.836 113.719 114.554 0.003 0.000 3.218 281 T HA 0.461 4.811 4.350 -0.000 0.000 0.241 281 T C 0.122 174.823 174.700 0.002 0.000 0.929 281 T CA -0.350 61.751 62.100 0.002 0.000 0.979 281 T CB -0.570 68.299 68.868 0.002 0.000 1.129 281 T HN 0.274 nan 8.240 nan 0.000 0.559 282 T N 0.711 115.267 114.554 0.003 0.000 4.142 282 T HA 0.529 4.879 4.350 -0.000 0.000 0.429 282 T C -0.775 173.927 174.700 0.003 0.000 1.124 282 T CA -0.486 61.616 62.100 0.003 0.000 1.062 282 T CB 0.542 69.412 68.868 0.003 0.000 1.278 282 T HN 0.684 nan 8.240 nan 0.000 0.444 283 A N 0.000 122.822 122.820 0.003 0.000 2.254 283 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 283 A CA 0.000 52.039 52.037 0.003 0.000 0.836 283 A CB 0.000 19.002 19.000 0.003 0.000 0.831 283 A HN 0.000 nan 8.150 nan 0.000 0.486