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 1lf3_1_A DATA FIRST_RESID -1 DATA SEQUENCE LGSSNDNIEL VDFQNIMFYG DAEVGDNQQP FTFILDTGSA NLWVPSVKcT DATA SEQUENCE TAGcLTKHLY DSSKSRTYEK DGTKVEMNYV SGTVSGFFSK DLVTVGNLSL DATA SEQUENCE PYKFIEVIDT NGFEPTYTAS TFDGILGLGW KDLSIGSVDP IVVELKNQNK DATA SEQUENCE IENALFTFYL PVHDKHTGFL TIGGIEERFY EGPLTYEKLN HDLYWQITLD DATA SEQUENCE AHVGNIMLEK ANCIVDSGTS AITVPTDFLN KMLQNLDVIK VPFLPFYVTL DATA SEQUENCE cNNSKLPTFE FTSENGKYTL EPEYYLQHIE DVGPGLcMLN IIGLDFPVPT DATA SEQUENCE FILGDPFMRK YFTVFDYDNH SVGIALAKKN L 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 L HA 0.000 nan 4.340 nan 0.000 0.249 -1 L C 0.000 176.865 176.870 -0.009 0.000 1.165 -1 L CA 0.000 54.837 54.840 -0.006 0.000 0.813 -1 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 0 G N 0.792 109.583 108.800 -0.015 0.000 2.470 0 G HA2 0.025 4.005 3.960 0.033 0.000 0.145 0 G HA3 0.025 4.005 3.960 0.033 0.000 0.145 0 G C -1.209 173.673 174.900 -0.029 0.000 1.223 0 G CA 0.093 45.180 45.100 -0.022 0.000 1.058 0 G HN 0.381 nan 8.290 nan 0.000 0.469 1 S N 0.573 116.253 115.700 -0.032 0.000 2.474 1 S HA 0.458 4.948 4.470 0.033 0.000 0.276 1 S C 1.763 176.353 174.600 -0.016 0.000 1.227 1 S CA 0.752 58.929 58.200 -0.038 0.000 1.050 1 S CB 0.800 63.969 63.200 -0.052 0.000 0.939 1 S HN 1.699 nan 8.310 nan 0.000 0.490 2 S N 4.089 119.781 115.700 -0.014 0.000 2.537 2 S HA -0.048 4.442 4.470 0.033 0.000 0.240 2 S C 0.407 175.013 174.600 0.011 0.000 0.981 2 S CA 0.448 58.648 58.200 -0.001 0.000 0.948 2 S CB -0.647 62.553 63.200 -0.001 0.000 0.759 2 S HN 0.793 nan 8.310 nan 0.000 0.531 3 N N 1.100 119.807 118.700 0.012 0.000 2.472 3 N HA 0.398 5.158 4.740 0.033 0.000 0.289 3 N C -1.473 174.059 175.510 0.037 0.000 1.156 3 N CA -0.758 52.311 53.050 0.032 0.000 0.940 3 N CB 0.723 39.238 38.487 0.047 0.000 1.200 3 N HN 0.015 nan 8.380 nan 0.000 0.511 4 D N 0.621 121.051 120.400 0.050 0.000 2.313 4 D HA 0.180 4.840 4.640 0.033 0.000 0.239 4 D C -1.137 175.214 176.300 0.084 0.000 1.142 4 D CA -0.219 53.813 54.000 0.053 0.000 0.847 4 D CB 0.258 41.079 40.800 0.035 0.000 1.082 4 D HN 0.334 nan 8.370 nan 0.000 0.480 5 N N 4.157 122.921 118.700 0.106 0.000 2.372 5 N HA 0.355 5.115 4.740 0.033 0.000 0.285 5 N C -0.554 175.105 175.510 0.249 0.000 1.008 5 N CA -0.410 52.752 53.050 0.188 0.000 0.880 5 N CB 1.741 40.310 38.487 0.136 0.000 1.239 5 N HN 0.420 nan 8.380 nan 0.000 0.484 6 I N 1.136 121.872 120.570 0.275 0.000 2.355 6 I HA 0.163 4.353 4.170 0.033 0.000 0.288 6 I C 0.684 176.938 176.117 0.228 0.000 0.999 6 I CA -0.634 60.795 61.300 0.215 0.000 1.163 6 I CB 1.580 39.653 38.000 0.122 0.000 1.316 6 I HN 0.340 nan 8.210 nan 0.000 0.454 7 E N 6.771 127.058 120.200 0.145 0.000 2.392 7 E HA 0.280 4.650 4.350 0.033 0.000 0.264 7 E C -1.254 175.277 176.600 -0.114 0.000 1.024 7 E CA -0.184 56.080 56.400 -0.227 0.000 0.903 7 E CB 0.802 30.395 29.700 -0.178 0.000 0.963 7 E HN 0.474 nan 8.360 nan 0.000 0.432 8 L N 5.053 126.149 121.223 -0.212 0.000 2.341 8 L HA 0.408 4.768 4.340 0.033 0.000 0.278 8 L C -0.516 176.354 176.870 -0.000 0.000 1.005 8 L CA -1.191 53.651 54.840 0.004 0.000 0.818 8 L CB 1.583 43.650 42.059 0.014 0.000 1.259 8 L HN 0.401 nan 8.230 nan 0.000 0.418 9 V N -0.952 119.037 119.914 0.126 0.000 2.532 9 V HA 0.493 4.633 4.120 0.033 0.000 0.295 9 V C -0.528 175.666 176.094 0.168 0.000 1.041 9 V CA -0.696 61.681 62.300 0.128 0.000 0.926 9 V CB 1.783 33.717 31.823 0.184 0.000 0.992 9 V HN 0.799 nan 8.190 nan 0.000 0.457 10 D N 2.964 123.436 120.400 0.121 0.000 2.264 10 D HA 0.429 5.089 4.640 0.033 0.000 0.249 10 D C -1.012 175.417 176.300 0.214 0.000 1.070 10 D CA -0.378 53.709 54.000 0.144 0.000 0.912 10 D CB 1.379 42.231 40.800 0.087 0.000 1.193 10 D HN 0.666 nan 8.370 nan 0.000 0.427 11 F N 3.202 123.157 119.950 0.008 0.000 2.532 11 F HA 0.225 4.772 4.527 0.033 0.000 0.365 11 F C -0.159 175.676 175.800 0.059 0.000 1.112 11 F CA -0.436 57.590 58.000 0.043 0.000 1.082 11 F CB 0.589 39.555 39.000 -0.058 0.000 1.319 11 F HN 0.590 nan 8.300 nan 0.000 0.457 12 Q N 3.621 123.261 119.800 -0.268 0.000 2.461 12 Q HA -0.392 3.968 4.340 0.033 0.000 0.264 12 Q C 0.580 176.438 176.000 -0.237 0.000 1.085 12 Q CA 1.159 56.771 55.803 -0.319 0.000 1.006 12 Q CB -1.495 26.913 28.738 -0.551 0.000 1.437 12 Q HN 0.926 nan 8.270 nan 0.000 0.514 13 N N -1.001 117.645 118.700 -0.091 0.000 2.778 13 N HA -0.245 4.515 4.740 0.033 0.000 0.249 13 N C 0.375 175.888 175.510 0.005 0.000 1.069 13 N CA 1.747 54.762 53.050 -0.058 0.000 0.831 13 N CB -0.869 37.494 38.487 -0.205 0.000 1.142 13 N HN 0.776 nan 8.380 nan 0.000 0.573 14 I N -5.445 115.151 120.570 0.043 0.000 4.139 14 I HA 0.368 4.558 4.170 0.033 0.000 0.320 14 I C 0.527 176.684 176.117 0.067 0.000 1.290 14 I CA -0.006 61.339 61.300 0.075 0.000 1.253 14 I CB 0.158 38.220 38.000 0.103 0.000 1.122 14 I HN -0.019 nan 8.210 nan 0.000 0.421 15 M N 1.049 120.691 119.600 0.070 0.000 2.721 15 M HA 0.517 5.017 4.480 0.033 0.000 0.271 15 M C -1.819 174.371 176.300 -0.184 0.000 1.259 15 M CA -0.675 54.529 55.300 -0.160 0.000 0.835 15 M CB 3.307 35.735 32.600 -0.287 0.000 1.689 15 M HN 0.135 nan 8.290 nan 0.000 0.470 16 F N -0.739 118.955 119.950 -0.428 0.000 2.608 16 F HA 0.816 5.363 4.527 0.032 0.000 0.309 16 F C -2.026 173.521 175.800 -0.421 0.000 1.103 16 F CA -1.091 56.678 58.000 -0.384 0.000 0.954 16 F CB 0.784 39.684 39.000 -0.168 0.000 1.267 16 F HN 0.466 nan 8.300 nan 0.000 0.444 17 Y N 0.817 121.225 120.300 0.180 0.000 2.650 17 Y HA 0.912 5.481 4.550 0.032 0.000 0.331 17 Y C 0.469 176.478 175.900 0.181 0.000 1.082 17 Y CA -1.446 56.706 58.100 0.086 0.000 1.171 17 Y CB 2.375 40.864 38.460 0.047 0.000 1.326 17 Y HN 1.006 nan 8.280 nan 0.000 0.513 18 G N -0.029 108.974 108.800 0.339 0.000 2.718 18 G HA2 0.454 4.434 3.960 0.033 0.000 0.295 18 G HA3 0.454 4.434 3.960 0.033 0.000 0.295 18 G C -2.138 172.905 174.900 0.238 0.000 1.421 18 G CA -0.796 44.456 45.100 0.253 0.000 0.902 18 G HN 0.404 nan 8.290 nan 0.000 0.501 19 D N 0.069 120.577 120.400 0.181 0.000 2.163 19 D HA 0.719 5.379 4.640 0.033 0.000 0.248 19 D C 0.143 176.568 176.300 0.209 0.000 1.035 19 D CA 0.158 54.267 54.000 0.182 0.000 0.872 19 D CB 2.119 42.966 40.800 0.078 0.000 1.183 19 D HN 0.680 nan 8.370 nan 0.000 0.445 20 A N 1.571 124.588 122.820 0.328 0.000 2.594 20 A HA 0.658 4.998 4.320 0.033 0.000 0.291 20 A C -0.965 176.800 177.584 0.301 0.000 1.105 20 A CA -0.713 51.456 52.037 0.221 0.000 0.694 20 A CB 1.581 20.587 19.000 0.008 0.000 1.291 20 A HN 0.378 nan 8.150 nan 0.000 0.410 21 E N -0.829 119.474 120.200 0.172 0.000 2.299 21 E HA 0.704 5.074 4.350 0.033 0.000 0.265 21 E C -1.219 175.456 176.600 0.124 0.000 0.911 21 E CA -0.564 55.957 56.400 0.202 0.000 0.789 21 E CB 2.253 32.029 29.700 0.127 0.000 1.246 21 E HN 0.450 nan 8.360 nan 0.000 0.427 22 V N 0.881 120.888 119.914 0.155 0.000 2.760 22 V HA 0.879 5.019 4.120 0.033 0.000 0.309 22 V C -0.055 176.134 176.094 0.158 0.000 1.077 22 V CA -0.229 62.058 62.300 -0.021 0.000 0.910 22 V CB 1.584 33.123 31.823 -0.474 0.000 1.008 22 V HN 0.832 nan 8.190 nan 0.000 0.424 23 G N 2.819 111.738 108.800 0.198 0.000 2.785 23 G HA2 -0.124 3.856 3.960 0.033 0.000 0.686 23 G HA3 -0.124 3.856 3.960 0.033 0.000 0.686 23 G C 0.266 175.293 174.900 0.212 0.000 1.155 23 G CA 0.082 45.366 45.100 0.306 0.000 0.760 23 G HN 0.867 nan 8.290 nan 0.000 0.624 24 D N 0.809 121.330 120.400 0.201 0.000 2.172 24 D HA -0.186 4.474 4.640 0.033 0.000 0.196 24 D C 1.923 178.295 176.300 0.120 0.000 0.999 24 D CA 1.972 56.058 54.000 0.144 0.000 0.856 24 D CB 0.005 40.887 40.800 0.136 0.000 0.934 24 D HN 0.730 nan 8.370 nan 0.000 0.453 25 N N -0.519 118.260 118.700 0.130 0.000 2.383 25 N HA -0.066 4.694 4.740 0.033 0.000 0.192 25 N C -0.228 175.339 175.510 0.094 0.000 1.141 25 N CA -0.053 53.058 53.050 0.101 0.000 0.851 25 N CB 0.205 38.749 38.487 0.095 0.000 0.976 25 N HN -0.104 nan 8.380 nan 0.000 0.465 26 Q N -0.109 119.757 119.800 0.111 0.000 2.464 26 Q HA -0.205 4.155 4.340 0.033 0.000 0.304 26 Q C -1.098 174.953 176.000 0.086 0.000 1.401 26 Q CA 0.770 56.631 55.803 0.096 0.000 0.806 26 Q CB -2.265 26.511 28.738 0.063 0.000 1.134 26 Q HN 0.733 nan 8.270 nan 0.000 0.411 27 Q N 1.877 121.764 119.800 0.144 0.000 2.286 27 Q HA 0.242 4.601 4.340 0.033 0.000 0.267 27 Q C -1.798 174.205 176.000 0.006 0.000 1.028 27 Q CA -1.280 54.575 55.803 0.086 0.000 0.901 27 Q CB 0.625 29.518 28.738 0.258 0.000 1.183 27 Q HN 0.173 nan 8.270 nan 0.000 0.392 28 P HA 0.129 nan 4.420 nan 0.000 0.271 28 P C -1.024 175.816 177.300 -0.766 0.000 1.218 28 P CA 0.186 63.090 63.100 -0.326 0.000 0.780 28 P CB 0.603 32.099 31.700 -0.340 0.000 0.901 29 F N -0.953 118.834 119.950 -0.271 0.000 2.650 29 F HA 0.240 4.787 4.527 0.033 0.000 0.310 29 F C 0.165 175.670 175.800 -0.492 0.000 1.112 29 F CA -0.367 57.352 58.000 -0.467 0.000 0.986 29 F CB 1.904 40.552 39.000 -0.586 0.000 1.285 29 F HN 0.041 nan 8.300 nan 0.000 0.440 30 T N 3.342 117.675 114.554 -0.367 0.000 2.767 30 T HA 0.599 4.969 4.350 0.033 0.000 0.288 30 T C -0.956 173.505 174.700 -0.399 0.000 0.963 30 T CA -0.146 61.788 62.100 -0.277 0.000 1.019 30 T CB 0.139 68.829 68.868 -0.297 0.000 0.923 30 T HN 0.204 nan 8.240 nan 0.000 0.468 31 F N 1.808 121.756 119.950 -0.002 0.000 2.538 31 F HA 0.598 5.147 4.527 0.036 0.000 0.325 31 F C 0.222 175.994 175.800 -0.046 0.000 1.066 31 F CA -1.261 56.699 58.000 -0.066 0.000 0.946 31 F CB 1.350 40.279 39.000 -0.119 0.000 1.199 31 F HN 0.344 nan 8.300 nan 0.000 0.473 32 I N 3.374 123.925 120.570 -0.031 0.000 2.330 32 I HA 0.263 4.453 4.170 0.033 0.000 0.289 32 I C -0.895 175.090 176.117 -0.220 0.000 1.001 32 I CA -0.516 60.628 61.300 -0.259 0.000 1.193 32 I CB 0.759 38.357 38.000 -0.671 0.000 1.345 32 I HN 0.334 nan 8.210 nan 0.000 0.461 33 L N 6.638 127.746 121.223 -0.192 0.000 2.385 33 L HA 0.204 4.564 4.340 0.033 0.000 0.285 33 L C -0.273 176.529 176.870 -0.113 0.000 1.125 33 L CA -0.185 54.619 54.840 -0.061 0.000 0.890 33 L CB -0.203 41.992 42.059 0.226 0.000 1.251 33 L HN 0.516 nan 8.230 nan 0.000 0.445 34 D N 1.796 122.134 120.400 -0.103 0.000 2.359 34 D HA 0.093 4.753 4.640 0.033 0.000 0.230 34 D C 1.254 177.586 176.300 0.054 0.000 1.118 34 D CA -0.402 53.568 54.000 -0.050 0.000 0.844 34 D CB 1.393 42.176 40.800 -0.029 0.000 1.059 34 D HN 0.513 nan 8.370 nan 0.000 0.493 35 T N 0.081 114.683 114.554 0.080 0.000 3.148 35 T HA 0.140 4.510 4.350 0.033 0.000 0.253 35 T C 1.557 176.477 174.700 0.366 0.000 1.134 35 T CA 0.156 62.374 62.100 0.197 0.000 1.051 35 T CB 0.180 69.059 68.868 0.018 0.000 0.959 35 T HN 0.314 nan 8.240 nan 0.000 0.525 36 G N 0.974 109.948 108.800 0.290 0.000 2.939 36 G HA2 0.368 4.348 3.960 0.033 0.000 0.210 36 G HA3 0.368 4.348 3.960 0.033 0.000 0.210 36 G C 0.506 175.613 174.900 0.345 0.000 1.160 36 G CA 0.189 45.529 45.100 0.401 0.000 0.770 36 G HN 0.714 nan 8.290 nan 0.000 0.543 37 S N -1.916 113.936 115.700 0.253 0.000 2.740 37 S HA 0.737 5.227 4.470 0.033 0.000 0.300 37 S C -0.137 174.546 174.600 0.138 0.000 1.147 37 S CA -0.140 58.178 58.200 0.197 0.000 0.871 37 S CB 1.990 65.397 63.200 0.347 0.000 1.173 37 S HN 0.655 nan 8.310 nan 0.000 0.510 38 A N 0.454 123.336 122.820 0.103 0.000 2.568 38 A HA 0.494 4.834 4.320 0.033 0.000 0.287 38 A C -0.220 177.435 177.584 0.118 0.000 0.967 38 A CA -0.463 51.633 52.037 0.098 0.000 1.004 38 A CB -0.415 18.626 19.000 0.068 0.000 1.233 38 A HN 0.602 nan 8.150 nan 0.000 0.513 39 N N -0.116 118.671 118.700 0.145 0.000 2.262 39 N HA 0.553 5.313 4.740 0.033 0.000 0.295 39 N C -1.802 173.824 175.510 0.193 0.000 1.161 39 N CA -0.405 52.755 53.050 0.183 0.000 0.767 39 N CB 2.410 41.003 38.487 0.176 0.000 1.499 39 N HN 0.257 nan 8.380 nan 0.000 0.476 40 L N 2.678 124.028 121.223 0.212 0.000 2.322 40 L HA 0.686 5.045 4.340 0.033 0.000 0.281 40 L C -1.169 175.842 176.870 0.234 0.000 1.014 40 L CA -0.548 54.360 54.840 0.113 0.000 0.815 40 L CB 0.761 42.887 42.059 0.112 0.000 1.247 40 L HN 0.517 nan 8.230 nan 0.000 0.421 41 W N 5.491 126.841 121.300 0.083 0.000 3.127 41 W HA 0.754 5.435 4.660 0.034 0.000 0.330 41 W C -1.864 174.654 176.519 -0.003 0.000 1.187 41 W CA -1.099 56.265 57.345 0.033 0.000 1.198 41 W CB 0.894 30.337 29.460 -0.027 0.000 1.408 41 W HN 0.586 nan 8.180 nan 0.000 0.529 42 V N -0.766 119.272 119.914 0.206 0.000 2.962 42 V HA 0.693 4.833 4.120 0.033 0.000 0.313 42 V C -2.602 173.626 176.094 0.222 0.000 1.099 42 V CA -2.859 59.392 62.300 -0.082 0.000 0.971 42 V CB 2.049 33.402 31.823 -0.783 0.000 1.028 42 V HN 0.392 nan 8.190 nan 0.000 0.430 43 P HA 0.262 nan 4.420 nan 0.000 0.279 43 P C -0.239 177.225 177.300 0.273 0.000 1.239 43 P CA 0.249 63.541 63.100 0.319 0.000 0.789 43 P CB 1.686 33.633 31.700 0.412 0.000 0.933 44 S N 1.072 116.898 115.700 0.211 0.000 2.693 44 S HA 0.214 4.704 4.470 0.033 0.000 0.276 44 S C 1.475 176.174 174.600 0.166 0.000 1.192 44 S CA -0.724 57.600 58.200 0.208 0.000 0.994 44 S CB 0.366 63.661 63.200 0.158 0.000 1.012 44 S HN 0.286 nan 8.310 nan 0.000 0.550 45 V N 1.586 121.572 119.914 0.119 0.000 3.217 45 V HA 0.168 4.308 4.120 0.033 0.000 0.264 45 V C 1.766 177.904 176.094 0.072 0.000 1.135 45 V CA 1.066 63.413 62.300 0.079 0.000 1.142 45 V CB -0.879 30.963 31.823 0.032 0.000 0.754 45 V HN 0.780 nan 8.190 nan 0.000 0.484 46 K N -0.191 120.266 120.400 0.096 0.000 2.418 46 K HA 0.138 4.478 4.320 0.033 0.000 0.195 46 K C 0.968 177.627 176.600 0.099 0.000 1.035 46 K CA 0.493 56.840 56.287 0.100 0.000 1.003 46 K CB 0.047 32.640 32.500 0.155 0.000 0.793 46 K HN 0.588 nan 8.250 nan 0.000 0.494 47 c N 2.604 121.268 118.600 0.106 0.000 2.627 47 c HA 0.081 4.671 4.570 0.033 0.000 0.404 47 c C 1.592 175.727 174.090 0.076 0.000 1.340 47 c CA -0.069 56.316 56.329 0.093 0.000 1.758 47 c CB -0.477 42.100 42.510 0.112 0.000 2.501 47 c HN 0.502 nan 8.230 nan 0.000 0.588 48 T N 1.446 116.036 114.554 0.060 0.000 3.129 48 T HA 0.180 4.550 4.350 0.033 0.000 0.267 48 T C 0.521 175.247 174.700 0.043 0.000 1.018 48 T CA 0.288 62.415 62.100 0.046 0.000 0.903 48 T CB -0.505 68.384 68.868 0.035 0.000 1.067 48 T HN 0.877 nan 8.240 nan 0.000 0.549 49 T N -0.896 113.692 114.554 0.057 0.000 2.882 49 T HA 0.690 5.060 4.350 0.033 0.000 0.287 49 T C 1.777 176.513 174.700 0.060 0.000 1.014 49 T CA -0.212 61.923 62.100 0.059 0.000 1.049 49 T CB 1.355 70.268 68.868 0.076 0.000 1.001 49 T HN 0.128 nan 8.240 nan 0.000 0.525 50 A N 2.167 125.015 122.820 0.047 0.000 1.908 50 A HA 0.092 4.432 4.320 0.033 0.000 0.218 50 A C 2.520 180.118 177.584 0.023 0.000 1.181 50 A CA 2.068 54.120 52.037 0.026 0.000 0.627 50 A CB -1.811 17.198 19.000 0.015 0.000 0.818 50 A HN 1.180 nan 8.150 nan 0.000 0.445 51 G N -0.715 108.128 108.800 0.072 0.000 2.513 51 G HA2 -0.364 3.616 3.960 0.033 0.000 0.219 51 G HA3 -0.364 3.616 3.960 0.033 0.000 0.219 51 G C 1.573 176.463 174.900 -0.016 0.000 1.160 51 G CA 1.381 46.514 45.100 0.054 0.000 0.767 51 G HN 0.546 nan 8.290 nan 0.000 0.571 52 c N 0.589 119.269 118.600 0.134 0.000 2.409 52 c HA 0.076 4.666 4.570 0.033 0.000 0.284 52 c C 2.777 176.874 174.090 0.012 0.000 1.354 52 c CA 0.359 56.760 56.329 0.119 0.000 1.787 52 c CB -1.128 41.478 42.510 0.160 0.000 1.900 52 c HN 0.434 nan 8.230 nan 0.000 0.520 53 L N 0.971 122.182 121.223 -0.020 0.000 2.362 53 L HA -0.068 4.292 4.340 0.033 0.000 0.219 53 L C 2.472 179.283 176.870 -0.099 0.000 1.134 53 L CA 1.795 56.607 54.840 -0.047 0.000 0.807 53 L CB -0.875 41.162 42.059 -0.037 0.000 0.927 53 L HN 0.566 nan 8.230 nan 0.000 0.447 54 T N -4.914 109.553 114.554 -0.144 0.000 3.022 54 T HA 0.134 4.503 4.350 0.033 0.000 0.250 54 T C 0.933 175.473 174.700 -0.268 0.000 1.060 54 T CA -0.366 61.614 62.100 -0.199 0.000 1.013 54 T CB 0.356 69.095 68.868 -0.214 0.000 0.982 54 T HN -0.060 nan 8.240 nan 0.000 0.508 55 K N 1.466 121.726 120.400 -0.233 0.000 2.148 55 K HA 0.428 4.768 4.320 0.033 0.000 0.239 55 K C -0.644 175.820 176.600 -0.226 0.000 1.018 55 K CA -0.590 55.571 56.287 -0.210 0.000 0.923 55 K CB 0.289 32.758 32.500 -0.052 0.000 1.117 55 K HN 0.354 nan 8.250 nan 0.000 0.477 56 H N -0.252 118.778 119.070 -0.067 0.000 2.525 56 H HA 0.356 4.933 4.556 0.034 0.000 0.339 56 H C -0.369 175.023 175.328 0.108 0.000 1.109 56 H CA -0.162 55.795 56.048 -0.151 0.000 1.352 56 H CB 0.560 30.022 29.762 -0.500 0.000 1.461 56 H HN 0.126 nan 8.280 nan 0.000 0.533 57 L N 2.868 124.206 121.223 0.191 0.000 2.346 57 L HA 0.294 4.653 4.340 0.033 0.000 0.276 57 L C -0.710 176.439 176.870 0.464 0.000 1.006 57 L CA -1.054 53.997 54.840 0.351 0.000 0.817 57 L CB 1.439 43.609 42.059 0.184 0.000 1.272 57 L HN 0.610 nan 8.230 nan 0.000 0.421 58 Y N 2.165 122.731 120.300 0.443 0.000 2.335 58 Y HA 0.217 4.788 4.550 0.035 0.000 0.331 58 Y C -0.437 175.559 175.900 0.160 0.000 1.094 58 Y CA -0.172 58.134 58.100 0.344 0.000 1.253 58 Y CB 1.007 39.567 38.460 0.167 0.000 1.203 58 Y HN 0.498 nan 8.280 nan 0.000 0.508 59 D N 4.090 124.299 120.400 -0.318 0.000 2.462 59 D HA 0.104 4.764 4.640 0.033 0.000 0.245 59 D C 0.623 176.518 176.300 -0.675 0.000 1.122 59 D CA -0.072 53.678 54.000 -0.416 0.000 0.864 59 D CB 1.513 42.225 40.800 -0.146 0.000 1.098 59 D HN 0.711 nan 8.370 nan 0.000 0.541 60 S N 1.921 117.054 115.700 -0.945 0.000 2.368 60 S HA -0.214 4.276 4.470 0.033 0.000 0.225 60 S C 1.895 176.286 174.600 -0.348 0.000 1.030 60 S CA 1.417 59.098 58.200 -0.864 0.000 0.999 60 S CB -0.500 61.808 63.200 -1.487 0.000 0.844 60 S HN 0.410 nan 8.310 nan 0.000 0.459 61 S N 1.845 117.396 115.700 -0.248 0.000 2.462 61 S HA -0.032 4.458 4.470 0.033 0.000 0.243 61 S C 1.602 176.185 174.600 -0.027 0.000 1.003 61 S CA 0.781 58.935 58.200 -0.078 0.000 0.970 61 S CB -0.433 62.730 63.200 -0.061 0.000 0.762 61 S HN 0.452 nan 8.310 nan 0.000 0.510 62 K N 0.969 121.340 120.400 -0.048 0.000 2.379 62 K HA 0.267 4.607 4.320 0.033 0.000 0.194 62 K C 0.582 177.218 176.600 0.060 0.000 1.031 62 K CA 0.171 56.462 56.287 0.008 0.000 1.037 62 K CB 0.231 32.733 32.500 0.004 0.000 0.824 62 K HN 0.388 nan 8.250 nan 0.000 0.516 63 S N 1.073 116.826 115.700 0.087 0.000 2.433 63 S HA 0.239 4.728 4.470 0.033 0.000 0.310 63 S C 0.942 175.659 174.600 0.196 0.000 1.097 63 S CA -0.591 57.713 58.200 0.174 0.000 1.103 63 S CB 1.597 64.970 63.200 0.289 0.000 0.992 63 S HN 0.157 nan 8.310 nan 0.000 0.469 64 R N 2.447 123.040 120.500 0.155 0.000 2.092 64 R HA -0.070 4.289 4.340 0.033 0.000 0.231 64 R C 1.709 178.100 176.300 0.153 0.000 1.119 64 R CA 2.074 58.255 56.100 0.135 0.000 0.970 64 R CB -0.527 29.832 30.300 0.098 0.000 0.864 64 R HN 0.791 nan 8.270 nan 0.000 0.440 65 T N -1.925 112.732 114.554 0.172 0.000 3.148 65 T HA -0.067 4.303 4.350 0.033 0.000 0.253 65 T C 0.454 175.280 174.700 0.209 0.000 1.134 65 T CA -0.315 61.881 62.100 0.160 0.000 1.051 65 T CB -0.409 68.549 68.868 0.150 0.000 0.959 65 T HN 0.218 nan 8.240 nan 0.000 0.525 66 Y N 2.529 122.924 120.300 0.159 0.000 2.597 66 Y HA 0.300 4.870 4.550 0.033 0.000 0.336 66 Y C 0.194 176.169 175.900 0.125 0.000 1.216 66 Y CA -1.139 57.077 58.100 0.193 0.000 1.463 66 Y CB 0.355 38.937 38.460 0.204 0.000 1.303 66 Y HN 0.271 nan 8.280 nan 0.000 0.576 67 E N 6.252 126.038 120.200 -0.690 0.000 2.283 67 E HA 0.192 4.561 4.350 0.033 0.000 0.258 67 E C -1.300 174.788 176.600 -0.854 0.000 0.893 67 E CA -0.875 55.142 56.400 -0.638 0.000 0.798 67 E CB 0.823 30.372 29.700 -0.252 0.000 1.242 67 E HN 0.714 nan 8.360 nan 0.000 0.414 68 K N 3.336 123.220 120.400 -0.860 0.000 2.436 68 K HA -0.031 4.309 4.320 0.033 0.000 0.275 68 K C -0.086 176.447 176.600 -0.111 0.000 0.999 68 K CA 0.488 56.573 56.287 -0.336 0.000 0.980 68 K CB 0.766 33.230 32.500 -0.060 0.000 0.919 68 K HN 0.555 nan 8.250 nan 0.000 0.484 69 D N 1.852 122.281 120.400 0.048 0.000 3.081 69 D HA 0.076 4.735 4.640 0.033 0.000 0.243 69 D C 0.853 177.231 176.300 0.129 0.000 1.388 69 D CA 1.137 55.169 54.000 0.053 0.000 1.245 69 D CB 0.195 41.028 40.800 0.056 0.000 1.319 69 D HN 0.801 nan 8.370 nan 0.000 0.377 70 G N 0.808 109.778 108.800 0.283 0.000 2.179 70 G HA2 -0.240 3.740 3.960 0.033 0.000 0.260 70 G HA3 -0.240 3.740 3.960 0.033 0.000 0.260 70 G C 0.391 175.434 174.900 0.238 0.000 0.977 70 G CA 0.837 46.091 45.100 0.258 0.000 0.641 70 G HN 0.456 nan 8.290 nan 0.000 0.533 71 T N 2.205 116.922 114.554 0.272 0.000 2.867 71 T HA 0.364 4.734 4.350 0.033 0.000 0.297 71 T C 0.754 175.631 174.700 0.295 0.000 0.989 71 T CA 0.393 62.652 62.100 0.265 0.000 1.159 71 T CB 0.857 69.907 68.868 0.303 0.000 0.928 71 T HN 0.425 nan 8.240 nan 0.000 0.538 72 K N 1.934 122.438 120.400 0.173 0.000 2.326 72 K HA 0.528 4.868 4.320 0.033 0.000 0.275 72 K C -0.372 176.250 176.600 0.037 0.000 1.018 72 K CA -0.503 55.846 56.287 0.104 0.000 0.962 72 K CB 1.028 33.563 32.500 0.059 0.000 0.953 72 K HN 0.333 nan 8.250 nan 0.000 0.475 73 V N 1.572 121.430 119.914 -0.094 0.000 3.048 73 V HA 0.237 4.377 4.120 0.033 0.000 0.303 73 V C -1.817 174.155 176.094 -0.203 0.000 1.214 73 V CA -0.626 61.572 62.300 -0.170 0.000 0.984 73 V CB 2.177 33.741 31.823 -0.432 0.000 1.054 73 V HN 0.907 nan 8.190 nan 0.000 0.430 74 E N 4.800 124.899 120.200 -0.168 0.000 2.182 74 E HA 0.474 4.844 4.350 0.033 0.000 0.258 74 E C -1.206 175.261 176.600 -0.221 0.000 0.879 74 E CA -0.866 55.421 56.400 -0.189 0.000 0.754 74 E CB 1.633 31.257 29.700 -0.126 0.000 1.162 74 E HN 0.718 nan 8.360 nan 0.000 0.419 75 M N 4.423 123.834 119.600 -0.315 0.000 2.084 75 M HA 0.318 4.818 4.480 0.033 0.000 0.351 75 M C -1.717 174.329 176.300 -0.423 0.000 1.240 75 M CA -0.124 54.948 55.300 -0.380 0.000 1.083 75 M CB 0.409 32.736 32.600 -0.455 0.000 1.593 75 M HN 0.298 nan 8.290 nan 0.000 0.463 76 N N 4.515 122.975 118.700 -0.401 0.000 2.314 76 N HA 0.564 5.324 4.740 0.033 0.000 0.294 76 N C -1.612 173.685 175.510 -0.354 0.000 1.029 76 N CA -0.613 52.264 53.050 -0.287 0.000 0.845 76 N CB 1.093 39.510 38.487 -0.117 0.000 1.321 76 N HN 0.516 nan 8.380 nan 0.000 0.481 77 Y N -0.304 120.048 120.300 0.087 0.000 2.853 77 Y HA 0.412 4.981 4.550 0.032 0.000 0.332 77 Y C 1.316 177.301 175.900 0.141 0.000 1.229 77 Y CA -1.075 57.114 58.100 0.147 0.000 1.177 77 Y CB 0.297 38.895 38.460 0.230 0.000 1.435 77 Y HN 0.156 nan 8.280 nan 0.000 0.659 78 V N -0.234 119.890 119.914 0.350 0.000 2.725 78 V HA -0.109 4.031 4.120 0.033 0.000 0.247 78 V C 1.210 177.424 176.094 0.200 0.000 1.058 78 V CA 1.815 64.240 62.300 0.209 0.000 1.080 78 V CB -0.264 31.656 31.823 0.163 0.000 0.713 78 V HN 0.766 nan 8.190 nan 0.000 0.465 79 S N -0.413 115.444 115.700 0.262 0.000 2.573 79 S HA 0.591 5.080 4.470 0.033 0.000 0.244 79 S C 0.486 175.257 174.600 0.285 0.000 0.984 79 S CA 0.228 58.547 58.200 0.198 0.000 1.001 79 S CB 0.410 63.682 63.200 0.121 0.000 0.788 79 S HN 0.866 nan 8.310 nan 0.000 0.456 80 G N -0.162 108.877 108.800 0.398 0.000 2.347 80 G HA2 0.335 4.315 3.960 0.033 0.000 0.321 80 G HA3 0.335 4.315 3.960 0.033 0.000 0.321 80 G C -1.112 174.039 174.900 0.419 0.000 1.412 80 G CA -0.719 44.682 45.100 0.501 0.000 0.990 80 G HN 0.251 nan 8.290 nan 0.000 0.637 81 T N -0.413 114.279 114.554 0.231 0.000 2.907 81 T HA 0.844 5.214 4.350 0.033 0.000 0.292 81 T C -0.220 174.367 174.700 -0.187 0.000 1.043 81 T CA 0.026 62.112 62.100 -0.023 0.000 1.003 81 T CB 1.740 70.584 68.868 -0.039 0.000 1.084 81 T HN 1.905 nan 8.240 nan 0.000 0.483 82 V N -0.246 119.435 119.914 -0.389 0.000 2.932 82 V HA 0.963 5.103 4.120 0.033 0.000 0.307 82 V C -0.682 175.139 176.094 -0.455 0.000 1.147 82 V CA -0.983 60.991 62.300 -0.544 0.000 0.951 82 V CB 1.802 32.974 31.823 -1.086 0.000 1.031 82 V HN 0.992 nan 8.190 nan 0.000 0.426 83 S N 1.819 117.312 115.700 -0.344 0.000 2.568 83 S HA 1.069 5.559 4.470 0.033 0.000 0.293 83 S C 0.029 174.497 174.600 -0.219 0.000 1.089 83 S CA -0.146 57.900 58.200 -0.256 0.000 0.945 83 S CB 1.843 64.952 63.200 -0.151 0.000 1.077 83 S HN 2.155 nan 8.310 nan 0.000 0.485 84 G N 0.268 108.960 108.800 -0.180 0.000 2.510 84 G HA2 0.611 4.591 3.960 0.033 0.000 0.277 84 G HA3 0.611 4.591 3.960 0.033 0.000 0.277 84 G C -1.892 172.995 174.900 -0.023 0.000 1.223 84 G CA -0.611 44.426 45.100 -0.106 0.000 0.887 84 G HN 1.157 nan 8.290 nan 0.000 0.485 85 F N -1.331 118.543 119.950 -0.127 0.000 2.588 85 F HA 0.842 5.389 4.527 0.034 0.000 0.310 85 F C -0.634 175.099 175.800 -0.112 0.000 1.082 85 F CA -2.122 55.814 58.000 -0.106 0.000 0.929 85 F CB 0.863 39.863 39.000 -0.000 0.000 1.254 85 F HN 0.402 nan 8.300 nan 0.000 0.455 86 F N 1.147 121.121 119.950 0.041 0.000 2.539 86 F HA 0.487 5.034 4.527 0.033 0.000 0.340 86 F C 0.721 176.462 175.800 -0.099 0.000 1.185 86 F CA 0.894 58.834 58.000 -0.101 0.000 1.333 86 F CB 0.807 39.752 39.000 -0.091 0.000 1.152 86 F HN 0.626 nan 8.300 nan 0.000 0.602 87 S N 0.692 116.335 115.700 -0.096 0.000 2.567 87 S HA 0.426 4.916 4.470 0.033 0.000 0.270 87 S C -1.387 172.861 174.600 -0.587 0.000 1.152 87 S CA -1.167 56.914 58.200 -0.199 0.000 0.835 87 S CB 2.237 65.386 63.200 -0.084 0.000 1.115 87 S HN 0.521 nan 8.310 nan 0.000 0.459 88 K N 1.096 121.305 120.400 -0.319 0.000 2.427 88 K HA 0.699 5.039 4.320 0.033 0.000 0.252 88 K C -2.066 174.563 176.600 0.048 0.000 0.931 88 K CA -0.413 55.729 56.287 -0.242 0.000 0.793 88 K CB 1.557 33.960 32.500 -0.162 0.000 1.211 88 K HN 0.663 nan 8.250 nan 0.000 0.426 89 D N 2.383 122.932 120.400 0.248 0.000 2.710 89 D HA 0.150 4.810 4.640 0.033 0.000 0.276 89 D C -1.569 174.926 176.300 0.324 0.000 1.267 89 D CA -0.624 53.605 54.000 0.382 0.000 0.772 89 D CB 1.123 42.303 40.800 0.634 0.000 1.299 89 D HN 0.381 nan 8.370 nan 0.000 0.421 90 L N 0.949 122.322 121.223 0.250 0.000 2.506 90 L HA 0.355 4.715 4.340 0.033 0.000 0.281 90 L C -0.728 176.237 176.870 0.159 0.000 1.228 90 L CA 0.394 55.341 54.840 0.178 0.000 0.850 90 L CB 0.580 42.726 42.059 0.145 0.000 1.110 90 L HN 0.208 nan 8.230 nan 0.000 0.496 91 V N 4.058 124.038 119.914 0.111 0.000 2.482 91 V HA 0.349 4.489 4.120 0.033 0.000 0.295 91 V C -0.229 175.864 176.094 -0.002 0.000 1.026 91 V CA -0.576 61.746 62.300 0.038 0.000 0.856 91 V CB 1.758 33.608 31.823 0.045 0.000 1.001 91 V HN 0.839 nan 8.190 nan 0.000 0.424 92 T N 4.773 119.327 114.554 -0.000 0.000 2.770 92 T HA 0.452 4.822 4.350 0.033 0.000 0.297 92 T C -0.227 174.459 174.700 -0.023 0.000 0.997 92 T CA -0.244 61.857 62.100 0.000 0.000 0.949 92 T CB 1.020 69.909 68.868 0.034 0.000 0.941 92 T HN 0.364 nan 8.240 nan 0.000 0.457 93 V N 3.698 123.579 119.914 -0.055 0.000 2.275 93 V HA 0.654 4.794 4.120 0.033 0.000 0.272 93 V C 1.251 177.329 176.094 -0.026 0.000 1.028 93 V CA 0.046 62.305 62.300 -0.069 0.000 0.810 93 V CB 0.007 31.744 31.823 -0.143 0.000 1.043 93 V HN 1.140 nan 8.190 nan 0.000 0.453 94 G N 5.871 114.676 108.800 0.010 0.000 5.356 94 G HA2 -0.339 3.641 3.960 0.033 0.000 0.309 94 G HA3 -0.339 3.641 3.960 0.033 0.000 0.309 94 G C 0.397 175.316 174.900 0.030 0.000 1.451 94 G CA 0.993 46.112 45.100 0.032 0.000 0.978 94 G HN 1.336 nan 8.290 nan 0.000 0.771 95 N N -0.725 117.987 118.700 0.020 0.000 2.073 95 N HA 0.373 5.132 4.740 0.033 0.000 0.227 95 N C -0.192 175.325 175.510 0.012 0.000 1.367 95 N CA -0.035 53.028 53.050 0.021 0.000 0.775 95 N CB 0.037 38.540 38.487 0.025 0.000 1.234 95 N HN 0.641 nan 8.380 nan 0.000 0.512 96 L N 1.391 122.614 121.223 -0.000 0.000 2.298 96 L HA 0.639 4.999 4.340 0.033 0.000 0.284 96 L C -0.609 176.250 176.870 -0.017 0.000 1.013 96 L CA -0.634 54.200 54.840 -0.010 0.000 0.824 96 L CB 1.636 43.680 42.059 -0.024 0.000 1.221 96 L HN 0.093 nan 8.230 nan 0.000 0.418 97 S N 5.255 120.954 115.700 -0.002 0.000 2.503 97 S HA 0.887 5.377 4.470 0.033 0.000 0.301 97 S C -0.582 174.026 174.600 0.013 0.000 1.087 97 S CA -0.757 57.449 58.200 0.009 0.000 1.042 97 S CB 2.268 65.486 63.200 0.030 0.000 1.043 97 S HN 0.564 nan 8.310 nan 0.000 0.489 98 L N -1.132 120.107 121.223 0.027 0.000 2.591 98 L HA 0.648 5.008 4.340 0.033 0.000 0.257 98 L C -3.504 173.429 176.870 0.106 0.000 0.935 98 L CA -2.422 52.447 54.840 0.047 0.000 0.873 98 L CB 1.820 43.889 42.059 0.017 0.000 1.397 98 L HN 0.243 nan 8.230 nan 0.000 0.414 99 P HA 0.179 nan 4.420 nan 0.000 0.269 99 P C -1.729 175.689 177.300 0.197 0.000 1.252 99 P CA 0.613 63.795 63.100 0.136 0.000 0.780 99 P CB -0.122 31.627 31.700 0.082 0.000 0.829 100 Y N 3.150 123.494 120.300 0.073 0.000 2.562 100 Y HA 0.506 5.077 4.550 0.036 0.000 0.343 100 Y C -0.041 175.913 175.900 0.089 0.000 1.025 100 Y CA -1.558 56.580 58.100 0.065 0.000 1.082 100 Y CB 1.986 40.483 38.460 0.062 0.000 1.264 100 Y HN 0.055 nan 8.280 nan 0.000 0.478 101 K N 5.218 125.239 120.400 -0.632 0.000 2.240 101 K HA 0.472 4.812 4.320 0.033 0.000 0.271 101 K C -1.622 174.746 176.600 -0.387 0.000 1.018 101 K CA -0.387 55.610 56.287 -0.483 0.000 0.874 101 K CB 0.354 32.593 32.500 -0.435 0.000 1.098 101 K HN 0.525 nan 8.250 nan 0.000 0.458 102 F N 2.293 122.193 119.950 -0.084 0.000 2.679 102 F HA 0.618 5.164 4.527 0.032 0.000 0.341 102 F C -0.634 175.184 175.800 0.030 0.000 1.095 102 F CA -1.479 56.516 58.000 -0.009 0.000 1.004 102 F CB 0.627 39.606 39.000 -0.035 0.000 1.388 102 F HN 0.123 nan 8.300 nan 0.000 0.505 103 I N 0.999 121.701 120.570 0.220 0.000 2.392 103 I HA 0.274 4.464 4.170 0.033 0.000 0.295 103 I C -0.517 175.649 176.117 0.082 0.000 0.985 103 I CA -0.520 60.718 61.300 -0.104 0.000 1.221 103 I CB 1.662 39.526 38.000 -0.226 0.000 1.366 103 I HN 0.667 nan 8.210 nan 0.000 0.467 104 E N 5.007 125.079 120.200 -0.214 0.000 2.115 104 E HA 0.361 4.731 4.350 0.033 0.000 0.282 104 E C -1.226 175.200 176.600 -0.290 0.000 0.987 104 E CA -0.547 55.733 56.400 -0.200 0.000 0.797 104 E CB 1.557 30.912 29.700 -0.574 0.000 1.086 104 E HN 0.302 nan 8.360 nan 0.000 0.397 105 V N 6.767 126.626 119.914 -0.091 0.000 2.407 105 V HA 0.152 4.292 4.120 0.033 0.000 0.278 105 V C 0.966 177.031 176.094 -0.048 0.000 1.037 105 V CA 0.006 62.212 62.300 -0.156 0.000 0.900 105 V CB 1.149 32.797 31.823 -0.292 0.000 0.983 105 V HN 0.683 nan 8.190 nan 0.000 0.459 106 I N 0.150 120.699 120.570 -0.035 0.000 4.323 106 I HA 0.496 4.685 4.170 0.033 0.000 0.328 106 I C 0.188 176.312 176.117 0.011 0.000 1.310 106 I CA 0.147 61.474 61.300 0.045 0.000 1.186 106 I CB 0.880 38.960 38.000 0.134 0.000 1.130 106 I HN 0.540 nan 8.210 nan 0.000 0.411 107 D N 2.069 122.437 120.400 -0.054 0.000 2.440 107 D HA 0.258 4.918 4.640 0.033 0.000 0.252 107 D C 0.467 176.700 176.300 -0.112 0.000 1.180 107 D CA -0.179 53.789 54.000 -0.054 0.000 0.894 107 D CB 1.439 42.214 40.800 -0.042 0.000 1.111 107 D HN 0.227 nan 8.370 nan 0.000 0.544 108 T N 0.148 114.666 114.554 -0.060 0.000 3.215 108 T HA 0.163 4.532 4.350 0.033 0.000 0.271 108 T C 0.881 175.618 174.700 0.062 0.000 1.012 108 T CA -0.469 61.592 62.100 -0.065 0.000 0.899 108 T CB -0.168 68.656 68.868 -0.073 0.000 1.089 108 T HN 0.146 nan 8.240 nan 0.000 0.552 109 N N 1.670 120.396 118.700 0.044 0.000 2.550 109 N HA 0.042 4.802 4.740 0.033 0.000 0.186 109 N C 1.594 177.144 175.510 0.067 0.000 1.110 109 N CA 0.781 53.868 53.050 0.061 0.000 0.912 109 N CB -0.025 38.484 38.487 0.037 0.000 0.968 109 N HN 0.690 nan 8.380 nan 0.000 0.448 110 G N -1.557 107.286 108.800 0.071 0.000 3.502 110 G HA2 0.069 4.049 3.960 0.033 0.000 0.267 110 G HA3 0.069 4.049 3.960 0.033 0.000 0.267 110 G C 0.096 175.117 174.900 0.203 0.000 1.090 110 G CA -0.205 44.949 45.100 0.090 0.000 0.795 110 G HN 0.149 nan 8.290 nan 0.000 0.535 111 F N 1.025 120.971 119.950 -0.008 0.000 2.791 111 F HA 0.434 4.981 4.527 0.033 0.000 0.316 111 F C -0.056 175.796 175.800 0.087 0.000 1.134 111 F CA -0.852 57.161 58.000 0.021 0.000 1.222 111 F CB 0.660 39.611 39.000 -0.082 0.000 1.034 111 F HN -0.094 nan 8.300 nan 0.000 0.516 112 E N 1.380 121.619 120.200 0.065 0.000 2.212 112 E HA 0.344 4.714 4.350 0.033 0.000 0.270 112 E C -1.662 174.928 176.600 -0.018 0.000 0.956 112 E CA -1.626 54.784 56.400 0.018 0.000 0.825 112 E CB 0.921 30.656 29.700 0.058 0.000 1.167 112 E HN 0.035 nan 8.360 nan 0.000 0.400 113 P HA 0.022 nan 4.420 nan 0.000 0.249 113 P C 0.730 177.988 177.300 -0.070 0.000 1.229 113 P CA 0.409 63.490 63.100 -0.032 0.000 0.788 113 P CB 0.301 31.989 31.700 -0.021 0.000 1.072 114 T N -0.421 114.044 114.554 -0.148 0.000 2.597 114 T HA -0.258 4.112 4.350 0.033 0.000 0.267 114 T C 1.591 176.176 174.700 -0.193 0.000 1.053 114 T CA 1.410 63.375 62.100 -0.224 0.000 1.165 114 T CB -1.244 67.320 68.868 -0.507 0.000 0.863 114 T HN 0.167 nan 8.240 nan 0.000 0.427 115 Y N 1.643 121.678 120.300 -0.440 0.000 2.006 115 Y HA -0.293 4.277 4.550 0.033 0.000 0.266 115 Y C 2.982 178.719 175.900 -0.271 0.000 1.133 115 Y CA 1.696 59.615 58.100 -0.303 0.000 1.098 115 Y CB -0.574 37.890 38.460 0.008 0.000 0.969 115 Y HN 0.161 nan 8.280 nan 0.000 0.482 116 T N 0.457 114.925 114.554 -0.144 0.000 2.737 116 T HA -0.289 4.081 4.350 0.033 0.000 0.269 116 T C 1.777 176.374 174.700 -0.173 0.000 1.040 116 T CA 1.345 63.316 62.100 -0.215 0.000 1.142 116 T CB -0.660 68.150 68.868 -0.097 0.000 0.861 116 T HN 0.546 nan 8.240 nan 0.000 0.456 117 A N 0.967 123.724 122.820 -0.104 0.000 2.066 117 A HA 0.175 4.514 4.320 0.033 0.000 0.218 117 A C 1.591 179.165 177.584 -0.016 0.000 1.157 117 A CA 0.445 52.460 52.037 -0.036 0.000 0.670 117 A CB -0.092 18.908 19.000 0.000 0.000 0.804 117 A HN 0.432 nan 8.150 nan 0.000 0.453 118 S N -1.764 113.859 115.700 -0.127 0.000 2.722 118 S HA 0.409 4.899 4.470 0.033 0.000 0.292 118 S C 0.632 175.007 174.600 -0.375 0.000 1.135 118 S CA -0.271 57.828 58.200 -0.168 0.000 1.003 118 S CB 1.522 64.711 63.200 -0.018 0.000 1.067 118 S HN 0.191 nan 8.310 nan 0.000 0.546 119 T N 1.670 115.946 114.554 -0.463 0.000 3.145 119 T HA 0.292 4.662 4.350 0.033 0.000 0.255 119 T C -0.119 174.203 174.700 -0.629 0.000 1.039 119 T CA -0.175 61.624 62.100 -0.502 0.000 0.928 119 T CB -0.585 68.036 68.868 -0.413 0.000 1.029 119 T HN 0.488 nan 8.240 nan 0.000 0.554 120 F N -0.670 118.948 119.950 -0.554 0.000 2.408 120 F HA 0.641 5.189 4.527 0.035 0.000 0.325 120 F C 0.716 176.405 175.800 -0.185 0.000 1.082 120 F CA -1.173 56.528 58.000 -0.497 0.000 1.032 120 F CB 0.763 39.590 39.000 -0.289 0.000 1.259 120 F HN -0.235 nan 8.300 nan 0.000 0.503 121 D N 0.486 120.893 120.400 0.012 0.000 2.414 121 D HA 0.245 4.905 4.640 0.033 0.000 0.237 121 D C 0.794 177.165 176.300 0.117 0.000 0.975 121 D CA 1.058 55.109 54.000 0.084 0.000 0.917 121 D CB 0.193 41.048 40.800 0.092 0.000 1.061 121 D HN 0.742 nan 8.370 nan 0.000 0.480 122 G N -0.361 108.277 108.800 -0.271 0.000 3.022 122 G HA2 0.668 4.648 3.960 0.033 0.000 0.284 122 G HA3 0.668 4.648 3.960 0.033 0.000 0.284 122 G C -1.307 173.253 174.900 -0.566 0.000 1.375 122 G CA -0.580 44.006 45.100 -0.857 0.000 0.902 122 G HN 0.000 nan 8.290 nan 0.000 0.538 123 I N 0.104 120.100 120.570 -0.957 0.000 2.569 123 I HA 0.434 4.623 4.170 0.033 0.000 0.296 123 I C -0.961 174.984 176.117 -0.287 0.000 1.028 123 I CA -0.689 60.335 61.300 -0.460 0.000 1.082 123 I CB 2.487 40.246 38.000 -0.401 0.000 1.264 123 I HN 0.198 nan 8.210 nan 0.000 0.429 124 L N 5.120 126.223 121.223 -0.200 0.000 2.295 124 L HA 0.607 4.967 4.340 0.033 0.000 0.281 124 L C 0.384 177.165 176.870 -0.148 0.000 1.018 124 L CA -0.319 54.348 54.840 -0.288 0.000 0.841 124 L CB 1.009 42.781 42.059 -0.479 0.000 1.218 124 L HN 0.754 nan 8.230 nan 0.000 0.424 125 G N 4.144 112.913 108.800 -0.051 0.000 2.527 125 G HA2 0.382 4.362 3.960 0.033 0.000 0.248 125 G HA3 0.382 4.362 3.960 0.033 0.000 0.248 125 G C 0.079 174.965 174.900 -0.023 0.000 1.231 125 G CA -0.361 44.755 45.100 0.027 0.000 0.838 125 G HN 0.731 nan 8.290 nan 0.000 0.570 126 L N 1.900 123.146 121.223 0.038 0.000 3.333 126 L HA 0.269 4.629 4.340 0.033 0.000 0.299 126 L C 1.578 178.672 176.870 0.374 0.000 1.256 126 L CA -0.274 54.584 54.840 0.030 0.000 1.037 126 L CB 0.423 42.328 42.059 -0.258 0.000 1.423 126 L HN 0.705 nan 8.230 nan 0.000 0.605 127 G N -0.466 108.509 108.800 0.292 0.000 2.514 127 G HA2 0.158 4.138 3.960 0.033 0.000 0.245 127 G HA3 0.158 4.138 3.960 0.033 0.000 0.245 127 G C -1.224 173.734 174.900 0.095 0.000 1.488 127 G CA -0.189 45.076 45.100 0.275 0.000 1.063 127 G HN 0.025 nan 8.290 nan 0.000 0.557 128 W N -1.327 119.935 121.300 -0.065 0.000 2.578 128 W HA 0.578 5.257 4.660 0.032 0.000 0.353 128 W C 1.438 177.923 176.519 -0.056 0.000 1.088 128 W CA -0.820 56.494 57.345 -0.052 0.000 1.235 128 W CB 1.803 31.148 29.460 -0.192 0.000 1.362 128 W HN 0.484 nan 8.180 nan 0.000 0.592 129 K N 0.280 120.783 120.400 0.172 0.000 2.113 129 K HA -0.227 4.113 4.320 0.033 0.000 0.208 129 K C 0.984 177.624 176.600 0.066 0.000 1.047 129 K CA 1.899 58.237 56.287 0.086 0.000 0.928 129 K CB -0.016 32.520 32.500 0.061 0.000 0.716 129 K HN 0.446 nan 8.250 nan 0.000 0.446 130 D N 0.437 120.885 120.400 0.080 0.000 2.310 130 D HA -0.127 4.533 4.640 0.033 0.000 0.212 130 D C 1.478 177.771 176.300 -0.012 0.000 0.965 130 D CA 0.631 54.646 54.000 0.025 0.000 0.879 130 D CB 0.183 40.988 40.800 0.009 0.000 0.921 130 D HN 0.160 nan 8.370 nan 0.000 0.510 131 L N 0.112 121.323 121.223 -0.019 0.000 2.529 131 L HA 0.076 4.436 4.340 0.033 0.000 0.223 131 L C 0.930 177.773 176.870 -0.045 0.000 1.113 131 L CA 0.186 54.971 54.840 -0.091 0.000 0.861 131 L CB 0.045 41.988 42.059 -0.193 0.000 1.012 131 L HN -0.151 nan 8.230 nan 0.000 0.461 132 S N -0.879 114.823 115.700 0.002 0.000 2.707 132 S HA 0.459 4.949 4.470 0.033 0.000 0.276 132 S C 0.047 174.664 174.600 0.028 0.000 1.179 132 S CA -0.781 57.434 58.200 0.025 0.000 0.992 132 S CB 1.044 64.276 63.200 0.053 0.000 1.030 132 S HN -0.010 nan 8.310 nan 0.000 0.554 133 I N 1.217 121.825 120.570 0.063 0.000 2.359 133 I HA 0.481 4.671 4.170 0.033 0.000 0.294 133 I C 1.465 177.676 176.117 0.157 0.000 0.987 133 I CA 0.694 62.053 61.300 0.099 0.000 1.225 133 I CB 0.100 38.165 38.000 0.107 0.000 1.366 133 I HN 1.189 nan 8.210 nan 0.000 0.466 134 G N 4.747 113.592 108.800 0.075 0.000 2.159 134 G HA2 -0.277 3.703 3.960 0.033 0.000 0.256 134 G HA3 -0.277 3.703 3.960 0.033 0.000 0.256 134 G C 0.571 175.403 174.900 -0.113 0.000 0.977 134 G CA 0.453 45.510 45.100 -0.073 0.000 0.652 134 G HN 0.906 nan 8.290 nan 0.000 0.531 135 S N -1.736 113.938 115.700 -0.043 0.000 3.436 135 S HA -0.068 4.422 4.470 0.033 0.000 0.393 135 S C 0.552 175.116 174.600 -0.060 0.000 0.914 135 S CA 1.382 59.559 58.200 -0.038 0.000 1.317 135 S CB -1.538 61.637 63.200 -0.041 0.000 0.920 135 S HN 2.210 nan 8.310 nan 0.000 0.564 136 V N 0.904 120.793 119.914 -0.042 0.000 2.427 136 V HA 0.682 4.822 4.120 0.033 0.000 0.286 136 V C 0.283 176.386 176.094 0.015 0.000 1.034 136 V CA -1.048 61.219 62.300 -0.055 0.000 0.893 136 V CB 1.603 33.369 31.823 -0.095 0.000 0.982 136 V HN 0.425 nan 8.190 nan 0.000 0.452 137 D N 6.281 126.694 120.400 0.022 0.000 2.414 137 D HA 0.333 4.993 4.640 0.033 0.000 0.242 137 D C -2.486 173.851 176.300 0.060 0.000 1.129 137 D CA -0.382 53.626 54.000 0.013 0.000 0.885 137 D CB 0.597 41.393 40.800 -0.007 0.000 1.198 137 D HN 0.535 nan 8.370 nan 0.000 0.437 138 P HA 0.004 nan 4.420 nan 0.000 0.267 138 P C 0.761 177.934 177.300 -0.211 0.000 1.200 138 P CA 0.003 63.010 63.100 -0.155 0.000 0.772 138 P CB 0.529 31.973 31.700 -0.427 0.000 0.855 139 I N 1.515 121.884 120.570 -0.335 0.000 2.163 139 I HA -0.242 3.948 4.170 0.033 0.000 0.243 139 I C 1.900 177.839 176.117 -0.296 0.000 1.085 139 I CA 1.377 62.363 61.300 -0.523 0.000 1.347 139 I CB -0.994 36.603 38.000 -0.672 0.000 1.044 139 I HN 0.122 nan 8.210 nan 0.000 0.408 140 V N 0.986 120.771 119.914 -0.215 0.000 2.469 140 V HA -0.207 3.933 4.120 0.033 0.000 0.251 140 V C 2.496 178.518 176.094 -0.120 0.000 1.064 140 V CA 1.502 63.760 62.300 -0.070 0.000 1.066 140 V CB -0.627 31.329 31.823 0.221 0.000 0.667 140 V HN 0.302 nan 8.190 nan 0.000 0.461 141 V N -0.872 118.860 119.914 -0.303 0.000 2.346 141 V HA -0.120 4.020 4.120 0.033 0.000 0.244 141 V C 2.579 178.587 176.094 -0.142 0.000 1.037 141 V CA 1.472 63.599 62.300 -0.290 0.000 1.029 141 V CB -0.459 31.093 31.823 -0.453 0.000 0.663 141 V HN 0.469 nan 8.190 nan 0.000 0.454 142 E N 0.447 120.570 120.200 -0.128 0.000 2.048 142 E HA -0.245 4.125 4.350 0.033 0.000 0.202 142 E C 2.216 178.786 176.600 -0.051 0.000 1.021 142 E CA 1.593 57.957 56.400 -0.060 0.000 0.825 142 E CB -0.564 29.117 29.700 -0.032 0.000 0.756 142 E HN 0.486 nan 8.360 nan 0.000 0.454 143 L N 0.699 121.878 121.223 -0.074 0.000 2.270 143 L HA -0.261 4.098 4.340 0.033 0.000 0.217 143 L C 2.510 179.368 176.870 -0.021 0.000 1.107 143 L CA 1.387 56.199 54.840 -0.048 0.000 0.772 143 L CB -0.445 41.579 42.059 -0.059 0.000 0.902 143 L HN 0.088 nan 8.230 nan 0.000 0.439 144 K N 0.448 120.835 120.400 -0.021 0.000 2.005 144 K HA -0.090 4.250 4.320 0.033 0.000 0.206 144 K C 1.859 178.460 176.600 0.001 0.000 1.044 144 K CA 1.288 57.575 56.287 0.000 0.000 0.942 144 K CB -0.109 32.394 32.500 0.005 0.000 0.727 144 K HN 0.145 nan 8.250 nan 0.000 0.439 145 N N 0.843 119.538 118.700 -0.007 0.000 2.149 145 N HA -0.152 4.608 4.740 0.033 0.000 0.188 145 N C 1.245 176.757 175.510 0.003 0.000 1.019 145 N CA 1.050 54.100 53.050 -0.000 0.000 0.857 145 N CB -0.144 38.341 38.487 -0.004 0.000 0.997 145 N HN 0.381 nan 8.380 nan 0.000 0.426 146 Q N 0.895 120.696 119.800 0.000 0.000 2.466 146 Q HA 0.076 4.436 4.340 0.033 0.000 0.210 146 Q C -0.227 175.777 176.000 0.006 0.000 0.961 146 Q CA -0.096 55.710 55.803 0.004 0.000 0.953 146 Q CB -0.309 28.431 28.738 0.004 0.000 1.011 146 Q HN 0.279 nan 8.270 nan 0.000 0.516 147 N N 1.110 119.815 118.700 0.007 0.000 2.725 147 N HA -0.188 4.572 4.740 0.033 0.000 0.251 147 N C 0.044 175.560 175.510 0.010 0.000 1.031 147 N CA 0.793 53.849 53.050 0.010 0.000 0.720 147 N CB -0.508 37.986 38.487 0.011 0.000 0.930 147 N HN 0.406 nan 8.380 nan 0.000 0.543 148 K N -0.246 120.159 120.400 0.007 0.000 2.360 148 K HA 0.253 4.593 4.320 0.033 0.000 0.196 148 K C 1.011 177.617 176.600 0.011 0.000 1.049 148 K CA 0.550 56.841 56.287 0.007 0.000 1.049 148 K CB 0.613 33.112 32.500 -0.000 0.000 0.881 148 K HN 0.485 nan 8.250 nan 0.000 0.542 149 I N -3.689 116.890 120.570 0.015 0.000 2.994 149 I HA 0.318 4.508 4.170 0.033 0.000 0.306 149 I C 0.265 176.400 176.117 0.031 0.000 1.195 149 I CA -0.856 60.459 61.300 0.026 0.000 1.001 149 I CB 2.373 40.393 38.000 0.033 0.000 1.244 149 I HN -0.196 nan 8.210 nan 0.000 0.437 150 E N 1.988 122.211 120.200 0.038 0.000 2.307 150 E HA 0.180 4.550 4.350 0.033 0.000 0.195 150 E C -0.189 176.443 176.600 0.054 0.000 0.975 150 E CA 0.192 56.616 56.400 0.040 0.000 0.878 150 E CB 0.445 30.166 29.700 0.035 0.000 0.845 150 E HN 0.760 nan 8.360 nan 0.000 0.488 151 N N -0.135 118.605 118.700 0.066 0.000 2.392 151 N HA 0.323 5.083 4.740 0.033 0.000 0.283 151 N C -1.196 174.383 175.510 0.115 0.000 1.003 151 N CA -0.236 52.867 53.050 0.088 0.000 0.892 151 N CB 1.926 40.465 38.487 0.087 0.000 1.193 151 N HN 0.028 nan 8.380 nan 0.000 0.487 152 A N 2.485 125.391 122.820 0.145 0.000 3.048 152 A HA 0.370 4.709 4.320 0.033 0.000 0.264 152 A C -0.590 177.182 177.584 0.312 0.000 1.796 152 A CA 0.120 52.285 52.037 0.215 0.000 1.445 152 A CB -1.271 17.847 19.000 0.196 0.000 1.074 152 A HN 0.575 nan 8.150 nan 0.000 0.621 153 L N -1.443 119.912 121.223 0.220 0.000 2.518 153 L HA 1.007 5.367 4.340 0.033 0.000 0.257 153 L C -0.936 175.998 176.870 0.108 0.000 0.980 153 L CA -1.375 53.511 54.840 0.077 0.000 0.837 153 L CB 1.029 43.088 42.059 -0.000 0.000 1.410 153 L HN 0.363 nan 8.230 nan 0.000 0.410 154 F N -1.532 118.386 119.950 -0.053 0.000 2.626 154 F HA 0.984 5.530 4.527 0.032 0.000 0.311 154 F C -0.348 175.371 175.800 -0.135 0.000 1.088 154 F CA -0.126 57.806 58.000 -0.113 0.000 0.949 154 F CB 1.633 40.504 39.000 -0.216 0.000 1.322 154 F HN 0.867 nan 8.300 nan 0.000 0.461 155 T N -1.333 113.225 114.554 0.007 0.000 2.916 155 T HA 0.743 5.113 4.350 0.033 0.000 0.292 155 T C -1.514 173.108 174.700 -0.130 0.000 1.064 155 T CA -0.759 61.266 62.100 -0.124 0.000 1.011 155 T CB 1.955 70.800 68.868 -0.038 0.000 1.152 155 T HN 0.620 nan 8.240 nan 0.000 0.510 156 F N 1.237 121.165 119.950 -0.036 0.000 2.518 156 F HA 0.538 5.088 4.527 0.039 0.000 0.323 156 F C -1.102 174.719 175.800 0.035 0.000 1.129 156 F CA -1.093 56.922 58.000 0.025 0.000 0.920 156 F CB 2.129 41.178 39.000 0.082 0.000 1.160 156 F HN 0.743 nan 8.300 nan 0.000 0.440 157 Y N 6.157 126.535 120.300 0.129 0.000 2.787 157 Y HA 0.472 5.042 4.550 0.033 0.000 0.352 157 Y C -0.861 175.026 175.900 -0.023 0.000 1.027 157 Y CA -0.962 57.170 58.100 0.053 0.000 1.219 157 Y CB 0.240 38.468 38.460 -0.388 0.000 1.110 157 Y HN 0.379 nan 8.280 nan 0.000 0.614 158 L N 6.921 127.965 121.223 -0.299 0.000 2.529 158 L HA 0.083 4.443 4.340 0.033 0.000 0.287 158 L C -1.767 174.847 176.870 -0.426 0.000 1.241 158 L CA -1.310 53.233 54.840 -0.494 0.000 0.857 158 L CB 0.207 42.002 42.059 -0.441 0.000 1.113 158 L HN 0.424 nan 8.230 nan 0.000 0.504 159 P HA 0.152 nan 4.420 nan 0.000 0.277 159 P C -0.961 176.160 177.300 -0.300 0.000 1.271 159 P CA -0.353 62.622 63.100 -0.208 0.000 0.795 159 P CB 1.389 33.002 31.700 -0.146 0.000 1.101 160 V N 1.510 121.143 119.914 -0.468 0.000 2.409 160 V HA 0.119 4.259 4.120 0.033 0.000 0.290 160 V C 0.484 176.437 176.094 -0.234 0.000 1.017 160 V CA -0.717 61.352 62.300 -0.384 0.000 0.841 160 V CB 0.432 31.911 31.823 -0.574 0.000 1.003 160 V HN 0.692 nan 8.190 nan 0.000 0.426 161 H N 5.764 124.735 119.070 -0.165 0.000 3.231 161 H HA -0.085 4.491 4.556 0.033 0.000 0.280 161 H C 0.652 175.911 175.328 -0.116 0.000 0.901 161 H CA 1.773 57.753 56.048 -0.113 0.000 1.414 161 H CB 0.275 29.989 29.762 -0.080 0.000 1.433 161 H HN 0.902 nan 8.280 nan 0.000 0.549 162 D N 2.925 123.020 120.400 -0.508 0.000 2.876 162 D HA -0.159 4.501 4.640 0.033 0.000 0.196 162 D C 0.863 177.059 176.300 -0.174 0.000 1.014 162 D CA 1.269 55.065 54.000 -0.340 0.000 1.012 162 D CB -0.285 40.364 40.800 -0.251 0.000 1.080 162 D HN 0.617 nan 8.370 nan 0.000 0.438 163 K N -0.862 119.428 120.400 -0.183 0.000 2.354 163 K HA 0.182 4.522 4.320 0.033 0.000 0.210 163 K C 0.871 177.463 176.600 -0.013 0.000 1.184 163 K CA 1.034 57.250 56.287 -0.118 0.000 0.880 163 K CB 0.481 32.870 32.500 -0.186 0.000 1.328 163 K HN 0.559 nan 8.250 nan 0.000 0.466 164 H N -1.693 117.370 119.070 -0.013 0.000 2.967 164 H HA 0.385 4.962 4.556 0.034 0.000 0.318 164 H C -0.474 174.848 175.328 -0.009 0.000 1.375 164 H CA -0.905 55.156 56.048 0.022 0.000 1.132 164 H CB 0.456 30.278 29.762 0.099 0.000 1.848 164 H HN 0.034 nan 8.280 nan 0.000 0.524 165 T N -1.485 113.215 114.554 0.244 0.000 2.852 165 T HA 0.727 5.097 4.350 0.033 0.000 0.281 165 T C 0.706 175.475 174.700 0.116 0.000 0.993 165 T CA -0.187 61.956 62.100 0.072 0.000 0.933 165 T CB 1.278 70.108 68.868 -0.063 0.000 1.187 165 T HN 1.012 nan 8.240 nan 0.000 0.559 166 G N -0.999 107.719 108.800 -0.137 0.000 3.042 166 G HA2 0.709 4.689 3.960 0.033 0.000 0.278 166 G HA3 0.709 4.689 3.960 0.033 0.000 0.278 166 G C -1.856 172.795 174.900 -0.414 0.000 1.371 166 G CA -1.057 43.981 45.100 -0.102 0.000 1.009 166 G HN 0.582 nan 8.290 nan 0.000 0.523 167 F N -1.166 118.829 119.950 0.075 0.000 2.608 167 F HA 0.513 5.061 4.527 0.035 0.000 0.309 167 F C -0.661 175.142 175.800 0.006 0.000 1.103 167 F CA -0.714 57.304 58.000 0.030 0.000 0.954 167 F CB 2.529 41.506 39.000 -0.038 0.000 1.267 167 F HN 0.425 nan 8.300 nan 0.000 0.444 168 L N 2.245 123.591 121.223 0.205 0.000 2.313 168 L HA 0.800 5.160 4.340 0.033 0.000 0.283 168 L C -0.675 176.238 176.870 0.072 0.000 1.013 168 L CA 0.147 54.965 54.840 -0.037 0.000 0.816 168 L CB 1.637 43.609 42.059 -0.144 0.000 1.236 168 L HN 0.576 nan 8.230 nan 0.000 0.419 169 T N 6.532 121.130 114.554 0.073 0.000 2.792 169 T HA 0.598 4.968 4.350 0.033 0.000 0.280 169 T C -0.197 174.576 174.700 0.121 0.000 0.990 169 T CA -0.088 62.107 62.100 0.158 0.000 0.960 169 T CB 0.782 69.829 68.868 0.299 0.000 0.939 169 T HN 0.465 nan 8.240 nan 0.000 0.439 170 I N 2.633 123.259 120.570 0.093 0.000 2.354 170 I HA 0.555 4.745 4.170 0.033 0.000 0.292 170 I C 1.218 177.391 176.117 0.093 0.000 0.989 170 I CA 0.170 61.527 61.300 0.095 0.000 1.188 170 I CB 1.364 39.381 38.000 0.028 0.000 1.342 170 I HN 0.942 nan 8.210 nan 0.000 0.457 171 G N 4.292 113.158 108.800 0.110 0.000 2.491 171 G HA2 -0.075 3.905 3.960 0.033 0.000 0.203 171 G HA3 -0.075 3.905 3.960 0.033 0.000 0.203 171 G C 0.217 175.170 174.900 0.088 0.000 1.052 171 G CA -0.216 44.936 45.100 0.087 0.000 0.675 171 G HN 1.089 nan 8.290 nan 0.000 0.504 172 G N -0.721 108.139 108.800 0.100 0.000 2.608 172 G HA2 0.627 4.607 3.960 0.033 0.000 0.291 172 G HA3 0.627 4.607 3.960 0.033 0.000 0.291 172 G C -1.119 173.869 174.900 0.146 0.000 1.425 172 G CA -0.506 44.655 45.100 0.103 0.000 0.787 172 G HN 0.708 nan 8.290 nan 0.000 0.484 173 I N 0.467 121.132 120.570 0.158 0.000 2.396 173 I HA 0.345 4.535 4.170 0.033 0.000 0.292 173 I C -0.108 176.115 176.117 0.176 0.000 0.999 173 I CA -0.308 61.139 61.300 0.245 0.000 1.310 173 I CB 1.612 39.767 38.000 0.259 0.000 1.404 173 I HN 0.357 nan 8.210 nan 0.000 0.496 174 E N 4.429 124.730 120.200 0.169 0.000 2.191 174 E HA 0.192 4.562 4.350 0.033 0.000 0.263 174 E C -0.119 176.325 176.600 -0.259 0.000 0.881 174 E CA -0.436 55.876 56.400 -0.147 0.000 0.757 174 E CB 1.760 31.194 29.700 -0.443 0.000 1.147 174 E HN 0.513 nan 8.360 nan 0.000 0.414 175 E N 1.669 121.703 120.200 -0.276 0.000 2.331 175 E HA -0.244 4.126 4.350 0.033 0.000 0.199 175 E C 1.723 177.928 176.600 -0.658 0.000 1.008 175 E CA 1.003 57.105 56.400 -0.496 0.000 0.843 175 E CB -0.131 29.343 29.700 -0.376 0.000 0.761 175 E HN 0.426 nan 8.360 nan 0.000 0.507 176 R N 0.091 120.198 120.500 -0.654 0.000 2.235 176 R HA -0.035 4.325 4.340 0.033 0.000 0.213 176 R C 1.498 177.434 176.300 -0.607 0.000 1.059 176 R CA 1.081 56.800 56.100 -0.635 0.000 0.997 176 R CB -0.441 29.455 30.300 -0.673 0.000 0.884 176 R HN 0.205 nan 8.270 nan 0.000 0.462 177 F N 0.371 119.981 119.950 -0.566 0.000 2.416 177 F HA 0.113 4.658 4.527 0.030 0.000 0.296 177 F C 0.912 176.457 175.800 -0.426 0.000 1.099 177 F CA -0.320 57.252 58.000 -0.713 0.000 1.427 177 F CB 0.124 38.591 39.000 -0.888 0.000 1.079 177 F HN 0.032 nan 8.300 nan 0.000 0.536 178 Y N 0.123 120.172 120.300 -0.420 0.000 2.833 178 Y HA 0.701 5.269 4.550 0.029 0.000 0.319 178 Y C -0.749 175.089 175.900 -0.104 0.000 1.254 178 Y CA -1.626 56.355 58.100 -0.197 0.000 1.138 178 Y CB 0.751 39.104 38.460 -0.178 0.000 1.352 178 Y HN -0.038 nan 8.280 nan 0.000 0.546 179 E N 0.234 120.510 120.200 0.127 0.000 2.388 179 E HA 0.532 4.902 4.350 0.033 0.000 0.280 179 E C -0.512 176.198 176.600 0.183 0.000 1.019 179 E CA -0.789 55.619 56.400 0.014 0.000 0.806 179 E CB 1.551 31.240 29.700 -0.019 0.000 1.246 179 E HN 1.645 nan 8.360 nan 0.000 0.443 180 G N 1.433 110.308 108.800 0.124 0.000 2.760 180 G HA2 -0.102 3.878 3.960 0.033 0.000 0.246 180 G HA3 -0.102 3.878 3.960 0.033 0.000 0.246 180 G C -2.503 172.530 174.900 0.222 0.000 1.359 180 G CA -0.420 44.769 45.100 0.149 0.000 0.861 180 G HN 0.690 nan 8.290 nan 0.000 0.541 181 P HA 0.360 nan 4.420 nan 0.000 0.270 181 P C -0.262 177.171 177.300 0.221 0.000 1.223 181 P CA -0.334 62.883 63.100 0.195 0.000 0.785 181 P CB 0.938 32.720 31.700 0.136 0.000 0.923 182 L N 1.839 123.178 121.223 0.193 0.000 2.313 182 L HA 0.242 4.602 4.340 0.033 0.000 0.273 182 L C -0.155 176.783 176.870 0.113 0.000 1.028 182 L CA -0.278 54.597 54.840 0.058 0.000 0.871 182 L CB 0.623 42.647 42.059 -0.059 0.000 1.242 182 L HN 0.384 nan 8.230 nan 0.000 0.434 183 T N 2.479 117.094 114.554 0.103 0.000 2.904 183 T HA 0.323 4.693 4.350 0.033 0.000 0.290 183 T C -0.973 173.746 174.700 0.032 0.000 1.018 183 T CA 0.229 62.421 62.100 0.153 0.000 1.075 183 T CB 0.804 69.813 68.868 0.236 0.000 0.986 183 T HN 0.258 nan 8.240 nan 0.000 0.523 184 Y N 1.011 121.327 120.300 0.027 0.000 2.376 184 Y HA 0.380 4.952 4.550 0.036 0.000 0.340 184 Y C 0.338 176.242 175.900 0.008 0.000 0.965 184 Y CA -0.901 57.193 58.100 -0.011 0.000 1.078 184 Y CB 1.531 39.987 38.460 -0.006 0.000 1.193 184 Y HN 0.495 nan 8.280 nan 0.000 0.452 185 E N 3.287 123.531 120.200 0.073 0.000 2.199 185 E HA 0.347 4.717 4.350 0.033 0.000 0.269 185 E C -0.856 175.790 176.600 0.077 0.000 0.899 185 E CA -1.072 55.361 56.400 0.055 0.000 0.772 185 E CB 2.067 31.750 29.700 -0.027 0.000 1.155 185 E HN 0.393 nan 8.360 nan 0.000 0.408 186 K N 1.802 122.246 120.400 0.073 0.000 2.118 186 K HA 0.412 4.752 4.320 0.033 0.000 0.264 186 K C 0.412 177.038 176.600 0.043 0.000 1.000 186 K CA -0.523 55.809 56.287 0.075 0.000 0.929 186 K CB 0.895 33.422 32.500 0.046 0.000 1.021 186 K HN 0.406 nan 8.250 nan 0.000 0.463 187 L N 2.574 123.826 121.223 0.048 0.000 2.395 187 L HA 0.158 4.518 4.340 0.033 0.000 0.269 187 L C 1.665 178.490 176.870 -0.074 0.000 1.133 187 L CA -0.273 54.562 54.840 -0.009 0.000 0.812 187 L CB 0.352 42.365 42.059 -0.075 0.000 1.125 187 L HN 0.712 nan 8.230 nan 0.000 0.452 188 N N 0.092 118.740 118.700 -0.087 0.000 2.325 188 N HA 0.012 4.772 4.740 0.033 0.000 0.182 188 N C -0.045 175.204 175.510 -0.434 0.000 1.088 188 N CA 0.085 53.023 53.050 -0.186 0.000 0.879 188 N CB 0.607 39.041 38.487 -0.089 0.000 0.983 188 N HN 0.593 nan 8.380 nan 0.000 0.471 189 H N 0.366 119.346 119.070 -0.149 0.000 3.029 189 H HA 0.141 4.717 4.556 0.033 0.000 0.358 189 H C -1.248 173.835 175.328 -0.409 0.000 1.129 189 H CA -0.572 55.357 56.048 -0.198 0.000 1.230 189 H CB 1.991 31.681 29.762 -0.119 0.000 1.827 189 H HN 0.012 nan 8.280 nan 0.000 0.530 190 D N 3.028 123.189 120.400 -0.398 0.000 2.994 190 D HA 0.071 4.731 4.640 0.033 0.000 0.240 190 D C 0.806 176.704 176.300 -0.671 0.000 1.195 190 D CA 0.259 53.692 54.000 -0.945 0.000 0.957 190 D CB 0.399 40.781 40.800 -0.698 0.000 1.105 190 D HN 0.323 nan 8.370 nan 0.000 0.477 191 L N -0.293 120.626 121.223 -0.508 0.000 3.223 191 L HA 0.326 4.686 4.340 0.033 0.000 0.168 191 L C -0.410 176.315 176.870 -0.242 0.000 1.239 191 L CA 0.429 55.118 54.840 -0.252 0.000 0.856 191 L CB 0.033 42.037 42.059 -0.091 0.000 1.415 191 L HN -0.081 nan 8.230 nan 0.000 0.562 192 Y N -1.912 118.315 120.300 -0.122 0.000 2.545 192 Y HA 0.286 4.855 4.550 0.033 0.000 0.324 192 Y C -0.911 174.941 175.900 -0.080 0.000 1.220 192 Y CA -0.411 57.688 58.100 -0.001 0.000 1.290 192 Y CB 0.512 39.012 38.460 0.067 0.000 1.355 192 Y HN 0.071 nan 8.280 nan 0.000 0.516 193 W N 2.763 124.328 121.300 0.442 0.000 1.606 193 W HA 0.280 4.955 4.660 0.025 0.000 0.455 193 W C -0.520 176.096 176.519 0.161 0.000 0.711 193 W CA -0.485 57.072 57.345 0.352 0.000 1.876 193 W CB -0.434 29.312 29.460 0.477 0.000 1.776 193 W HN 0.257 nan 8.180 nan 0.000 0.229 194 Q N 2.856 122.774 119.800 0.198 0.000 2.256 194 Q HA 0.771 5.131 4.340 0.033 0.000 0.257 194 Q C -0.081 175.932 176.000 0.021 0.000 0.936 194 Q CA -0.923 54.919 55.803 0.064 0.000 0.903 194 Q CB 2.122 30.877 28.738 0.028 0.000 1.263 194 Q HN 0.521 nan 8.270 nan 0.000 0.440 195 I N -2.253 118.292 120.570 -0.042 0.000 3.174 195 I HA 0.629 4.819 4.170 0.033 0.000 0.313 195 I C -0.981 175.092 176.117 -0.074 0.000 1.155 195 I CA -1.066 60.202 61.300 -0.055 0.000 0.977 195 I CB 2.703 40.654 38.000 -0.082 0.000 1.248 195 I HN 0.415 nan 8.210 nan 0.000 0.453 196 T N 4.219 118.743 114.554 -0.050 0.000 2.771 196 T HA 0.745 5.114 4.350 0.033 0.000 0.281 196 T C -0.378 174.303 174.700 -0.031 0.000 0.982 196 T CA -0.372 61.706 62.100 -0.037 0.000 0.978 196 T CB 0.979 69.838 68.868 -0.014 0.000 0.930 196 T HN 0.379 nan 8.240 nan 0.000 0.447 197 L N 2.033 123.234 121.223 -0.036 0.000 2.415 197 L HA 0.555 4.915 4.340 0.033 0.000 0.256 197 L C -1.101 175.761 176.870 -0.013 0.000 1.010 197 L CA -1.265 53.569 54.840 -0.009 0.000 0.826 197 L CB 2.477 44.521 42.059 -0.025 0.000 1.405 197 L HN 0.444 nan 8.230 nan 0.000 0.410 198 D N 1.248 121.635 120.400 -0.022 0.000 2.198 198 D HA 0.581 5.241 4.640 0.033 0.000 0.245 198 D C -0.386 175.703 176.300 -0.352 0.000 1.079 198 D CA 0.090 54.008 54.000 -0.137 0.000 0.854 198 D CB 1.960 42.710 40.800 -0.083 0.000 1.148 198 D HN 0.584 nan 8.370 nan 0.000 0.456 199 A N 3.129 125.695 122.820 -0.423 0.000 2.324 199 A HA 0.637 4.976 4.320 0.033 0.000 0.330 199 A C -0.895 176.353 177.584 -0.561 0.000 1.165 199 A CA -0.604 51.117 52.037 -0.528 0.000 0.813 199 A CB 0.741 19.467 19.000 -0.456 0.000 1.197 199 A HN 0.607 nan 8.150 nan 0.000 0.484 200 H N 1.500 120.505 119.070 -0.108 0.000 2.782 200 H HA 0.513 5.089 4.556 0.033 0.000 0.347 200 H C -0.202 175.045 175.328 -0.135 0.000 1.038 200 H CA -0.408 55.603 56.048 -0.062 0.000 1.255 200 H CB 1.530 31.248 29.762 -0.073 0.000 1.623 200 H HN 0.361 nan 8.280 nan 0.000 0.525 201 V N 1.548 121.436 119.914 -0.043 0.000 5.356 201 V HA 0.342 4.482 4.120 0.033 0.000 0.145 201 V C 1.795 177.788 176.094 -0.169 0.000 0.911 201 V CA 0.550 62.713 62.300 -0.228 0.000 1.415 201 V CB -0.227 31.362 31.823 -0.389 0.000 2.421 201 V HN 0.774 nan 8.190 nan 0.000 0.351 202 G N 0.669 109.350 108.800 -0.199 0.000 2.587 202 G HA2 -0.088 3.892 3.960 0.033 0.000 0.197 202 G HA3 -0.088 3.892 3.960 0.033 0.000 0.197 202 G C 0.833 175.670 174.900 -0.105 0.000 1.540 202 G CA 0.859 45.875 45.100 -0.140 0.000 0.910 202 G HN 0.533 nan 8.290 nan 0.000 0.437 203 N N 0.297 118.934 118.700 -0.106 0.000 2.282 203 N HA 0.092 4.852 4.740 0.033 0.000 0.185 203 N C 0.609 176.079 175.510 -0.066 0.000 1.099 203 N CA -0.165 52.841 53.050 -0.073 0.000 0.878 203 N CB 0.677 39.124 38.487 -0.066 0.000 0.993 203 N HN 0.166 nan 8.380 nan 0.000 0.481 204 I N 2.331 122.821 120.570 -0.134 0.000 2.821 204 I HA -0.039 4.151 4.170 0.033 0.000 0.294 204 I C 0.430 176.541 176.117 -0.010 0.000 1.210 204 I CA 1.010 62.201 61.300 -0.182 0.000 1.430 204 I CB -0.627 37.062 38.000 -0.519 0.000 1.356 204 I HN -0.054 nan 8.210 nan 0.000 0.563 205 M N 7.150 126.808 119.600 0.097 0.000 2.378 205 M HA 0.474 4.973 4.480 0.033 0.000 0.289 205 M C -1.328 175.122 176.300 0.251 0.000 1.136 205 M CA -0.786 54.653 55.300 0.232 0.000 0.917 205 M CB 3.057 35.807 32.600 0.250 0.000 1.669 205 M HN 0.303 nan 8.290 nan 0.000 0.461 206 L N 2.648 124.021 121.223 0.249 0.000 2.441 206 L HA 0.502 4.862 4.340 0.033 0.000 0.270 206 L C -0.936 176.003 176.870 0.114 0.000 0.973 206 L CA 0.035 55.016 54.840 0.234 0.000 0.842 206 L CB 1.800 44.084 42.059 0.373 0.000 1.239 206 L HN 0.666 nan 8.230 nan 0.000 0.406 207 E N 3.122 123.383 120.200 0.102 0.000 2.313 207 E HA 0.286 4.656 4.350 0.033 0.000 0.272 207 E C -0.286 176.349 176.600 0.059 0.000 1.038 207 E CA -0.674 55.767 56.400 0.069 0.000 0.863 207 E CB 0.812 30.556 29.700 0.074 0.000 1.060 207 E HN 0.340 nan 8.360 nan 0.000 0.402 208 K N 0.340 120.765 120.400 0.040 0.000 3.278 208 K HA -0.222 4.118 4.320 0.033 0.000 0.270 208 K C -1.002 175.622 176.600 0.039 0.000 0.955 208 K CA 0.568 56.874 56.287 0.032 0.000 0.723 208 K CB -1.425 31.094 32.500 0.031 0.000 1.382 208 K HN 0.532 nan 8.250 nan 0.000 0.461 209 A N 0.976 123.825 122.820 0.049 0.000 2.340 209 A HA 0.359 4.699 4.320 0.033 0.000 0.268 209 A C 0.309 177.910 177.584 0.030 0.000 1.100 209 A CA -0.457 51.634 52.037 0.089 0.000 0.803 209 A CB 0.446 19.577 19.000 0.218 0.000 1.043 209 A HN 0.454 nan 8.150 nan 0.000 0.488 210 N N 1.181 119.882 118.700 0.000 0.000 2.414 210 N HA 0.237 4.997 4.740 0.033 0.000 0.256 210 N C -1.256 174.180 175.510 -0.123 0.000 1.029 210 N CA -0.140 52.866 53.050 -0.073 0.000 0.948 210 N CB 0.539 38.958 38.487 -0.114 0.000 1.102 210 N HN 0.576 nan 8.380 nan 0.000 0.496 211 C N 5.528 124.735 119.300 -0.155 0.000 2.264 211 C HA 0.510 4.990 4.460 0.033 0.000 0.324 211 C C 0.683 175.536 174.990 -0.227 0.000 1.267 211 C CA -0.869 58.007 59.018 -0.238 0.000 1.618 211 C CB -0.755 26.759 27.740 -0.378 0.000 2.278 211 C HN 0.570 nan 8.230 nan 0.000 0.499 212 I N 3.387 123.808 120.570 -0.248 0.000 2.331 212 I HA 0.307 4.497 4.170 0.033 0.000 0.292 212 I C -0.289 175.758 176.117 -0.118 0.000 0.998 212 I CA -0.182 61.018 61.300 -0.166 0.000 1.267 212 I CB 1.291 39.117 38.000 -0.290 0.000 1.386 212 I HN 0.335 nan 8.210 nan 0.000 0.476 213 V N 5.101 125.034 119.914 0.033 0.000 2.318 213 V HA 0.252 4.392 4.120 0.033 0.000 0.271 213 V C -0.416 175.792 176.094 0.189 0.000 1.030 213 V CA -0.349 61.982 62.300 0.051 0.000 0.844 213 V CB 1.083 32.967 31.823 0.102 0.000 1.015 213 V HN 0.613 nan 8.190 nan 0.000 0.460 214 D N 2.923 123.382 120.400 0.098 0.000 2.502 214 D HA 0.335 4.994 4.640 0.033 0.000 0.249 214 D C 1.055 177.383 176.300 0.047 0.000 1.092 214 D CA -0.186 53.881 54.000 0.112 0.000 0.839 214 D CB 2.369 43.232 40.800 0.105 0.000 1.264 214 D HN 0.441 nan 8.370 nan 0.000 0.511 215 S N 1.489 117.182 115.700 -0.011 0.000 2.489 215 S HA 0.066 4.556 4.470 0.033 0.000 0.228 215 S C 1.698 176.222 174.600 -0.127 0.000 0.995 215 S CA 0.348 58.487 58.200 -0.102 0.000 0.934 215 S CB 0.141 63.145 63.200 -0.326 0.000 0.771 215 S HN 0.442 nan 8.310 nan 0.000 0.522 216 G N 0.674 109.418 108.800 -0.093 0.000 3.314 216 G HA2 0.337 4.317 3.960 0.033 0.000 0.238 216 G HA3 0.337 4.317 3.960 0.033 0.000 0.238 216 G C -0.162 174.712 174.900 -0.043 0.000 1.184 216 G CA -0.209 44.819 45.100 -0.120 0.000 0.806 216 G HN 0.427 nan 8.290 nan 0.000 0.536 217 T N 0.342 114.893 114.554 -0.005 0.000 2.833 217 T HA 0.291 4.661 4.350 0.033 0.000 0.297 217 T C 1.510 176.231 174.700 0.036 0.000 1.015 217 T CA 0.048 62.166 62.100 0.030 0.000 0.963 217 T CB 1.538 70.434 68.868 0.047 0.000 0.955 217 T HN 0.212 nan 8.240 nan 0.000 0.449 218 S N 2.298 118.023 115.700 0.042 0.000 2.442 218 S HA 0.122 4.612 4.470 0.033 0.000 0.236 218 S C 1.005 175.649 174.600 0.073 0.000 1.007 218 S CA 0.478 58.712 58.200 0.058 0.000 0.965 218 S CB 0.007 63.246 63.200 0.065 0.000 0.773 218 S HN 0.795 nan 8.310 nan 0.000 0.504 219 A N 0.542 123.403 122.820 0.069 0.000 2.464 219 A HA 0.773 5.113 4.320 0.033 0.000 0.268 219 A C -0.592 177.019 177.584 0.044 0.000 1.244 219 A CA -0.886 51.191 52.037 0.066 0.000 0.871 219 A CB 0.654 19.689 19.000 0.058 0.000 1.400 219 A HN 0.284 nan 8.150 nan 0.000 0.455 220 I N 1.615 122.197 120.570 0.020 0.000 2.354 220 I HA 0.377 4.567 4.170 0.033 0.000 0.292 220 I C 0.536 176.641 176.117 -0.020 0.000 0.989 220 I CA 0.177 61.462 61.300 -0.025 0.000 1.188 220 I CB 1.028 38.959 38.000 -0.114 0.000 1.342 220 I HN 0.807 nan 8.210 nan 0.000 0.457 221 T N 3.930 118.480 114.554 -0.008 0.000 2.929 221 T HA 0.817 5.187 4.350 0.033 0.000 0.284 221 T C -0.342 174.317 174.700 -0.069 0.000 1.014 221 T CA -0.592 61.504 62.100 -0.007 0.000 1.051 221 T CB 2.128 71.028 68.868 0.053 0.000 1.028 221 T HN 0.258 nan 8.240 nan 0.000 0.485 222 V N 2.869 122.705 119.914 -0.130 0.000 3.049 222 V HA 0.517 4.657 4.120 0.033 0.000 0.309 222 V C -2.587 173.331 176.094 -0.293 0.000 1.148 222 V CA -2.448 59.630 62.300 -0.370 0.000 0.990 222 V CB 2.536 34.326 31.823 -0.056 0.000 1.039 222 V HN 0.793 nan 8.190 nan 0.000 0.430 223 P HA 0.144 nan 4.420 nan 0.000 0.271 223 P C 0.996 178.295 177.300 -0.001 0.000 1.216 223 P CA 0.154 63.152 63.100 -0.171 0.000 0.771 223 P CB 0.614 32.197 31.700 -0.196 0.000 0.864 224 T N 0.046 114.616 114.554 0.028 0.000 2.597 224 T HA -0.289 4.081 4.350 0.033 0.000 0.267 224 T C 1.287 176.041 174.700 0.090 0.000 1.053 224 T CA 1.967 64.107 62.100 0.067 0.000 1.165 224 T CB -1.291 67.613 68.868 0.059 0.000 0.863 224 T HN 0.473 nan 8.240 nan 0.000 0.427 225 D N 1.046 121.495 120.400 0.082 0.000 2.149 225 D HA -0.215 4.445 4.640 0.033 0.000 0.194 225 D C 1.923 178.284 176.300 0.101 0.000 1.001 225 D CA 1.300 55.347 54.000 0.077 0.000 0.849 225 D CB -0.918 39.925 40.800 0.072 0.000 0.939 225 D HN 0.500 nan 8.370 nan 0.000 0.449 226 F N 1.064 121.004 119.950 -0.017 0.000 2.134 226 F HA -0.122 4.425 4.527 0.034 0.000 0.299 226 F C 2.304 178.102 175.800 -0.003 0.000 1.097 226 F CA 0.796 58.796 58.000 -0.000 0.000 1.264 226 F CB -0.241 38.754 39.000 -0.008 0.000 1.001 226 F HN -0.060 nan 8.300 nan 0.000 0.479 227 L N 0.830 122.203 121.223 0.251 0.000 1.994 227 L HA -0.226 4.134 4.340 0.033 0.000 0.208 227 L C 2.113 178.964 176.870 -0.032 0.000 1.071 227 L CA 1.966 56.880 54.840 0.123 0.000 0.745 227 L CB -1.299 40.817 42.059 0.094 0.000 0.892 227 L HN 0.092 nan 8.230 nan 0.000 0.431 228 N N -0.243 118.444 118.700 -0.022 0.000 2.188 228 N HA -0.165 4.595 4.740 0.033 0.000 0.184 228 N C 1.794 177.253 175.510 -0.086 0.000 1.018 228 N CA 1.125 54.139 53.050 -0.060 0.000 0.858 228 N CB -0.092 38.393 38.487 -0.004 0.000 0.989 228 N HN 0.437 nan 8.380 nan 0.000 0.426 229 K N 0.727 121.070 120.400 -0.095 0.000 2.103 229 K HA -0.105 4.235 4.320 0.033 0.000 0.207 229 K C 2.032 178.531 176.600 -0.169 0.000 1.048 229 K CA 0.873 57.083 56.287 -0.130 0.000 0.930 229 K CB -0.111 32.286 32.500 -0.172 0.000 0.716 229 K HN 0.201 nan 8.250 nan 0.000 0.444 230 M N 0.626 120.103 119.600 -0.204 0.000 2.175 230 M HA -0.115 4.385 4.480 0.033 0.000 0.264 230 M C 1.608 177.814 176.300 -0.157 0.000 1.063 230 M CA 1.414 56.588 55.300 -0.211 0.000 1.119 230 M CB 0.156 32.638 32.600 -0.196 0.000 1.377 230 M HN 0.079 nan 8.290 nan 0.000 0.415 231 L N -0.067 121.059 121.223 -0.161 0.000 2.554 231 L HA 0.010 4.370 4.340 0.033 0.000 0.226 231 L C 0.513 177.316 176.870 -0.112 0.000 1.137 231 L CA -0.148 54.588 54.840 -0.173 0.000 0.863 231 L CB -0.487 41.387 42.059 -0.308 0.000 0.985 231 L HN 0.311 nan 8.230 nan 0.000 0.451 232 Q N 1.001 120.746 119.800 -0.091 0.000 2.283 232 Q HA -0.139 4.221 4.340 0.033 0.000 0.301 232 Q C 0.801 176.772 176.000 -0.050 0.000 1.063 232 Q CA 0.734 56.500 55.803 -0.061 0.000 0.952 232 Q CB 0.158 28.861 28.738 -0.059 0.000 1.166 232 Q HN 0.245 nan 8.270 nan 0.000 0.381 233 N N 1.162 119.842 118.700 -0.032 0.000 1.922 233 N HA -0.270 4.489 4.740 0.033 0.000 0.219 233 N C -0.669 174.829 175.510 -0.019 0.000 0.931 233 N CA 1.760 54.796 53.050 -0.022 0.000 3.603 233 N CB -1.237 37.236 38.487 -0.024 0.000 0.737 233 N HN 0.574 nan 8.380 nan 0.000 0.353 234 L N 1.690 122.897 121.223 -0.028 0.000 2.628 234 L HA -0.050 4.310 4.340 0.033 0.000 0.292 234 L C -0.153 176.714 176.870 -0.006 0.000 1.250 234 L CA 0.466 55.295 54.840 -0.018 0.000 0.892 234 L CB -0.160 41.884 42.059 -0.025 0.000 1.138 234 L HN 0.315 nan 8.230 nan 0.000 0.502 235 D N 3.253 123.654 120.400 0.003 0.000 2.419 235 D HA 0.197 4.857 4.640 0.033 0.000 0.281 235 D C -0.127 176.187 176.300 0.024 0.000 1.398 235 D CA 0.567 54.575 54.000 0.012 0.000 1.047 235 D CB 0.371 41.178 40.800 0.011 0.000 1.115 235 D HN 0.251 nan 8.370 nan 0.000 0.540 236 V N 3.971 123.906 119.914 0.035 0.000 2.809 236 V HA 0.256 4.396 4.120 0.033 0.000 0.290 236 V C -0.460 175.698 176.094 0.107 0.000 1.305 236 V CA -0.863 61.482 62.300 0.075 0.000 0.939 236 V CB 1.232 33.103 31.823 0.081 0.000 1.081 236 V HN 0.368 nan 8.190 nan 0.000 0.439 237 I N 3.422 124.050 120.570 0.096 0.000 3.468 237 I HA 0.633 4.823 4.170 0.033 0.000 0.299 237 I C -0.230 175.964 176.117 0.129 0.000 1.141 237 I CA -0.755 60.589 61.300 0.072 0.000 0.950 237 I CB 1.144 39.130 38.000 -0.024 0.000 1.522 237 I HN 0.767 nan 8.210 nan 0.000 0.699 238 K N 1.568 121.998 120.400 0.050 0.000 2.426 238 K HA 0.486 4.826 4.320 0.033 0.000 0.254 238 K C -0.842 175.711 176.600 -0.078 0.000 0.936 238 K CA -0.585 55.703 56.287 0.002 0.000 0.801 238 K CB 2.107 34.649 32.500 0.070 0.000 1.139 238 K HN 0.666 nan 8.250 nan 0.000 0.424 239 V N 1.733 121.566 119.914 -0.136 0.000 6.629 239 V HA -0.181 3.958 4.120 0.033 0.000 0.347 239 V C -1.935 174.046 176.094 -0.189 0.000 0.444 239 V CA 0.259 62.472 62.300 -0.144 0.000 0.717 239 V CB -2.012 29.755 31.823 -0.093 0.000 0.354 239 V HN 0.915 nan 8.190 nan 0.000 0.961 240 P HA 0.015 nan 4.420 nan 0.000 0.220 240 P C 1.050 178.062 177.300 -0.479 0.000 1.253 240 P CA 1.286 64.130 63.100 -0.427 0.000 0.739 240 P CB 0.137 31.699 31.700 -0.230 0.000 0.708 241 F N -3.918 116.025 119.950 -0.011 0.000 2.880 241 F HA 0.299 4.846 4.527 0.033 0.000 0.346 241 F C 0.571 176.360 175.800 -0.019 0.000 1.054 241 F CA -0.163 57.828 58.000 -0.014 0.000 1.151 241 F CB 0.799 39.796 39.000 -0.005 0.000 1.066 241 F HN -0.129 nan 8.300 nan 0.000 0.566 242 L N 1.077 122.369 121.223 0.114 0.000 2.685 242 L HA 0.446 4.806 4.340 0.033 0.000 0.297 242 L C -2.334 174.539 176.870 0.005 0.000 1.367 242 L CA -1.642 53.231 54.840 0.056 0.000 0.703 242 L CB -0.533 41.572 42.059 0.076 0.000 1.039 242 L HN -0.231 nan 8.230 nan 0.000 0.529 243 P HA -0.234 nan 4.420 nan 0.000 0.297 243 P C 0.308 177.584 177.300 -0.039 0.000 1.912 243 P CA 0.823 63.844 63.100 -0.132 0.000 1.675 243 P CB 0.222 31.767 31.700 -0.258 0.000 0.355 244 F N -5.397 114.431 119.950 -0.203 0.000 2.183 244 F HA -0.257 4.290 4.527 0.033 0.000 0.318 244 F C 0.256 175.793 175.800 -0.438 0.000 0.541 244 F CA 1.017 58.803 58.000 -0.357 0.000 0.912 244 F CB -1.775 37.115 39.000 -0.183 0.000 4.135 244 F HN 0.269 nan 8.300 nan 0.000 0.137 245 Y N 1.146 121.600 120.300 0.256 0.000 2.341 245 Y HA 0.582 5.152 4.550 0.033 0.000 0.337 245 Y C 0.154 176.100 175.900 0.077 0.000 1.014 245 Y CA -0.786 57.379 58.100 0.109 0.000 1.111 245 Y CB 1.495 39.993 38.460 0.062 0.000 1.194 245 Y HN 0.394 nan 8.280 nan 0.000 0.462 246 V N -0.136 119.898 119.914 0.199 0.000 2.914 246 V HA 0.959 5.099 4.120 0.033 0.000 0.314 246 V C -0.406 175.734 176.094 0.076 0.000 1.084 246 V CA -0.734 61.627 62.300 0.100 0.000 0.963 246 V CB 1.757 33.602 31.823 0.036 0.000 1.025 246 V HN 0.777 nan 8.190 nan 0.000 0.432 247 T N 1.932 116.508 114.554 0.037 0.000 2.830 247 T HA 0.471 4.841 4.350 0.033 0.000 0.322 247 T C -1.650 173.040 174.700 -0.017 0.000 1.501 247 T CA -0.596 61.515 62.100 0.018 0.000 1.036 247 T CB 1.531 70.416 68.868 0.029 0.000 1.379 247 T HN 0.693 nan 8.240 nan 0.000 0.493 248 L N 3.679 124.893 121.223 -0.014 0.000 2.500 248 L HA 0.171 4.530 4.340 0.033 0.000 0.272 248 L C 2.154 178.994 176.870 -0.051 0.000 1.149 248 L CA 0.276 55.100 54.840 -0.027 0.000 0.897 248 L CB -0.600 41.453 42.059 -0.009 0.000 1.178 248 L HN 0.946 nan 8.230 nan 0.000 0.473 249 c N 2.221 120.760 118.600 -0.101 0.000 2.389 249 c HA -0.188 4.402 4.570 0.033 0.000 0.294 249 c C 1.838 175.889 174.090 -0.065 0.000 1.318 249 c CA 1.008 57.251 56.329 -0.143 0.000 1.822 249 c CB -1.586 40.772 42.510 -0.255 0.000 1.938 249 c HN 0.978 nan 8.230 nan 0.000 0.531 250 N N 0.536 119.217 118.700 -0.032 0.000 2.270 250 N HA -0.021 4.739 4.740 0.033 0.000 0.198 250 N C 0.064 175.568 175.510 -0.011 0.000 1.117 250 N CA -0.060 52.982 53.050 -0.013 0.000 0.845 250 N CB -0.783 37.704 38.487 0.000 0.000 0.980 250 N HN 0.412 nan 8.380 nan 0.000 0.486 251 N N 1.560 120.251 118.700 -0.015 0.000 2.417 251 N HA -0.089 4.671 4.740 0.033 0.000 0.272 251 N C 0.514 176.023 175.510 -0.002 0.000 1.304 251 N CA 0.363 53.410 53.050 -0.005 0.000 0.906 251 N CB 0.550 39.036 38.487 -0.001 0.000 1.135 251 N HN 0.428 nan 8.380 nan 0.000 0.483 252 S N 3.059 118.759 115.700 0.000 0.000 2.607 252 S HA 0.013 4.503 4.470 0.033 0.000 0.224 252 S C 1.012 175.614 174.600 0.005 0.000 0.969 252 S CA 0.447 58.649 58.200 0.003 0.000 0.927 252 S CB 0.049 63.250 63.200 0.002 0.000 0.772 252 S HN 0.615 nan 8.310 nan 0.000 0.533 253 K N 0.695 121.097 120.400 0.004 0.000 2.379 253 K HA 0.297 4.637 4.320 0.033 0.000 0.194 253 K C 0.014 176.619 176.600 0.009 0.000 1.031 253 K CA -0.095 56.192 56.287 0.000 0.000 1.037 253 K CB -0.114 32.383 32.500 -0.006 0.000 0.824 253 K HN 0.372 nan 8.250 nan 0.000 0.516 254 L N 4.461 125.701 121.223 0.029 0.000 2.513 254 L HA 0.055 4.414 4.340 0.033 0.000 0.272 254 L C -1.714 175.208 176.870 0.087 0.000 1.187 254 L CA -1.357 53.529 54.840 0.076 0.000 0.895 254 L CB -0.237 41.871 42.059 0.082 0.000 1.147 254 L HN 0.026 nan 8.230 nan 0.000 0.483 255 P HA 0.227 nan 4.420 nan 0.000 0.279 255 P C -0.788 176.576 177.300 0.106 0.000 1.276 255 P CA -0.491 62.614 63.100 0.010 0.000 0.801 255 P CB 1.111 32.726 31.700 -0.142 0.000 1.127 256 T N 0.867 115.449 114.554 0.048 0.000 2.779 256 T HA 0.422 4.792 4.350 0.033 0.000 0.280 256 T C -0.102 174.613 174.700 0.024 0.000 0.987 256 T CA -0.096 62.106 62.100 0.170 0.000 0.966 256 T CB -0.047 68.919 68.868 0.163 0.000 0.933 256 T HN 0.106 nan 8.240 nan 0.000 0.442 257 F N 2.357 122.345 119.950 0.063 0.000 2.518 257 F HA 0.236 4.784 4.527 0.034 0.000 0.359 257 F C 1.392 177.040 175.800 -0.252 0.000 1.118 257 F CA 0.027 57.923 58.000 -0.173 0.000 1.287 257 F CB 0.633 39.495 39.000 -0.231 0.000 1.132 257 F HN 0.388 nan 8.300 nan 0.000 0.587 258 E N 3.520 123.538 120.200 -0.302 0.000 2.244 258 E HA 0.287 4.657 4.350 0.033 0.000 0.260 258 E C -1.544 174.794 176.600 -0.436 0.000 0.884 258 E CA -0.596 55.695 56.400 -0.182 0.000 0.777 258 E CB 1.720 31.466 29.700 0.076 0.000 1.197 258 E HN 0.298 nan 8.360 nan 0.000 0.416 259 F N 1.378 121.380 119.950 0.088 0.000 2.427 259 F HA 0.302 4.850 4.527 0.035 0.000 0.348 259 F C 0.657 176.487 175.800 0.050 0.000 1.125 259 F CA -0.695 57.303 58.000 -0.003 0.000 0.989 259 F CB 1.948 40.965 39.000 0.029 0.000 1.165 259 F HN 0.149 nan 8.300 nan 0.000 0.442 260 T N -0.523 114.122 114.554 0.153 0.000 2.893 260 T HA 0.838 5.208 4.350 0.033 0.000 0.291 260 T C -0.247 174.504 174.700 0.085 0.000 1.028 260 T CA -0.466 61.689 62.100 0.091 0.000 0.995 260 T CB 1.939 70.883 68.868 0.127 0.000 1.051 260 T HN 0.664 nan 8.240 nan 0.000 0.470 261 S N 1.432 117.162 115.700 0.051 0.000 3.081 261 S HA 0.567 5.057 4.470 0.033 0.000 0.316 261 S C 0.731 175.354 174.600 0.037 0.000 1.089 261 S CA -0.554 57.683 58.200 0.062 0.000 0.897 261 S CB 1.078 64.340 63.200 0.102 0.000 1.358 261 S HN 0.665 nan 8.310 nan 0.000 0.678 262 E N 0.938 121.161 120.200 0.039 0.000 2.170 262 E HA 0.101 4.471 4.350 0.033 0.000 0.191 262 E C 0.938 177.552 176.600 0.023 0.000 0.981 262 E CA 1.500 57.918 56.400 0.029 0.000 0.830 262 E CB -0.213 29.506 29.700 0.030 0.000 0.775 262 E HN 0.738 nan 8.360 nan 0.000 0.470 263 N N -1.449 117.270 118.700 0.032 0.000 2.171 263 N HA 0.240 5.000 4.740 0.033 0.000 0.212 263 N C 0.119 175.627 175.510 -0.003 0.000 1.184 263 N CA 0.347 53.416 53.050 0.031 0.000 0.888 263 N CB 1.378 39.904 38.487 0.065 0.000 1.038 263 N HN 0.061 nan 8.380 nan 0.000 0.517 264 G N -0.492 108.266 108.800 -0.071 0.000 2.698 264 G HA2 0.538 4.518 3.960 0.033 0.000 0.293 264 G HA3 0.538 4.518 3.960 0.033 0.000 0.293 264 G C -1.977 172.590 174.900 -0.556 0.000 1.437 264 G CA -0.859 44.045 45.100 -0.327 0.000 0.852 264 G HN 0.117 nan 8.290 nan 0.000 0.499 265 K N 0.547 120.496 120.400 -0.751 0.000 2.507 265 K HA 0.625 4.965 4.320 0.033 0.000 0.252 265 K C -1.750 174.499 176.600 -0.585 0.000 0.943 265 K CA -0.745 55.249 56.287 -0.487 0.000 0.808 265 K CB 1.266 33.666 32.500 -0.166 0.000 1.142 265 K HN 0.493 nan 8.250 nan 0.000 0.426 266 Y N 1.157 121.538 120.300 0.135 0.000 2.376 266 Y HA 0.401 4.971 4.550 0.032 0.000 0.340 266 Y C 0.161 176.264 175.900 0.338 0.000 0.965 266 Y CA -0.944 57.238 58.100 0.137 0.000 1.078 266 Y CB 2.229 40.582 38.460 -0.178 0.000 1.193 266 Y HN 0.531 nan 8.280 nan 0.000 0.452 267 T N 0.498 115.370 114.554 0.529 0.000 2.893 267 T HA 0.725 5.095 4.350 0.033 0.000 0.291 267 T C -1.552 173.401 174.700 0.423 0.000 1.028 267 T CA -0.810 61.541 62.100 0.418 0.000 0.995 267 T CB 1.866 70.887 68.868 0.255 0.000 1.051 267 T HN 0.476 nan 8.240 nan 0.000 0.470 268 L N 2.030 123.520 121.223 0.445 0.000 2.342 268 L HA 0.617 4.977 4.340 0.033 0.000 0.276 268 L C -0.563 176.638 176.870 0.551 0.000 0.997 268 L CA -0.388 54.698 54.840 0.410 0.000 0.838 268 L CB 1.394 43.760 42.059 0.512 0.000 1.224 268 L HN 0.762 nan 8.230 nan 0.000 0.416 269 E N 5.310 125.823 120.200 0.521 0.000 2.345 269 E HA 0.336 4.706 4.350 0.033 0.000 0.259 269 E C -1.831 175.010 176.600 0.402 0.000 1.117 269 E CA -1.476 55.220 56.400 0.494 0.000 0.913 269 E CB 0.393 30.333 29.700 0.400 0.000 1.057 269 E HN 0.374 nan 8.360 nan 0.000 0.432 270 P HA -0.270 nan 4.420 nan 0.000 0.216 270 P C 0.637 177.658 177.300 -0.464 0.000 1.154 270 P CA 1.723 64.481 63.100 -0.571 0.000 0.865 270 P CB 0.069 31.616 31.700 -0.254 0.000 0.789 271 E N -1.921 118.150 120.200 -0.215 0.000 2.396 271 E HA -0.217 4.152 4.350 0.033 0.000 0.200 271 E C 1.047 177.416 176.600 -0.386 0.000 1.023 271 E CA 1.116 57.341 56.400 -0.292 0.000 0.857 271 E CB -0.924 28.579 29.700 -0.328 0.000 0.775 271 E HN 0.372 nan 8.360 nan 0.000 0.525 272 Y N -0.307 119.976 120.300 -0.028 0.000 2.479 272 Y HA 0.036 4.607 4.550 0.034 0.000 0.283 272 Y C 1.279 177.258 175.900 0.132 0.000 1.109 272 Y CA 0.457 58.598 58.100 0.068 0.000 1.239 272 Y CB 0.162 38.703 38.460 0.135 0.000 1.108 272 Y HN 0.240 nan 8.280 nan 0.000 0.548 273 Y N -1.719 118.719 120.300 0.230 0.000 2.571 273 Y HA 0.506 5.075 4.550 0.033 0.000 0.275 273 Y C -0.480 175.492 175.900 0.120 0.000 1.179 273 Y CA -0.741 57.460 58.100 0.168 0.000 1.242 273 Y CB -0.414 38.156 38.460 0.182 0.000 1.126 273 Y HN -0.171 nan 8.280 nan 0.000 0.524 274 L N 2.711 123.898 121.223 -0.060 0.000 2.276 274 L HA 0.349 4.709 4.340 0.033 0.000 0.286 274 L C -0.337 176.531 176.870 -0.004 0.000 1.024 274 L CA -0.589 54.212 54.840 -0.065 0.000 0.826 274 L CB 1.444 43.391 42.059 -0.187 0.000 1.211 274 L HN 0.234 nan 8.230 nan 0.000 0.422 275 Q N 2.921 122.736 119.800 0.025 0.000 2.293 275 Q HA 0.230 4.590 4.340 0.033 0.000 0.251 275 Q C -0.545 175.455 176.000 0.000 0.000 0.930 275 Q CA -0.146 55.678 55.803 0.036 0.000 0.893 275 Q CB 1.425 30.190 28.738 0.045 0.000 1.215 275 Q HN 0.454 nan 8.270 nan 0.000 0.425 276 H N 3.114 122.167 119.070 -0.028 0.000 2.482 276 H HA 0.356 4.932 4.556 0.033 0.000 0.344 276 H C 0.488 175.809 175.328 -0.011 0.000 1.151 276 H CA -0.092 55.943 56.048 -0.021 0.000 1.300 276 H CB 1.026 30.770 29.762 -0.030 0.000 1.494 276 H HN 0.593 nan 8.280 nan 0.000 0.542 277 I N -0.325 120.288 120.570 0.070 0.000 2.882 277 I HA 0.089 4.279 4.170 0.033 0.000 0.316 277 I C 0.785 176.943 176.117 0.068 0.000 1.500 277 I CA -0.232 61.105 61.300 0.062 0.000 0.808 277 I CB 0.385 38.407 38.000 0.037 0.000 1.803 277 I HN 0.381 nan 8.210 nan 0.000 0.658 278 E N 3.102 123.379 120.200 0.128 0.000 2.265 278 E HA -0.215 4.155 4.350 0.033 0.000 0.196 278 E C 1.171 177.817 176.600 0.076 0.000 0.996 278 E CA 1.865 58.334 56.400 0.114 0.000 0.832 278 E CB 0.159 29.977 29.700 0.197 0.000 0.756 278 E HN 0.804 nan 8.360 nan 0.000 0.491 279 D N -0.254 120.188 120.400 0.069 0.000 2.392 279 D HA -0.085 4.575 4.640 0.033 0.000 0.228 279 D C 1.443 177.770 176.300 0.044 0.000 1.003 279 D CA 0.320 54.349 54.000 0.047 0.000 0.917 279 D CB 0.163 40.986 40.800 0.037 0.000 0.890 279 D HN 0.118 nan 8.370 nan 0.000 0.532 280 V N -0.825 119.121 119.914 0.054 0.000 3.604 280 V HA 0.413 4.553 4.120 0.033 0.000 0.277 280 V C 0.982 177.114 176.094 0.063 0.000 1.399 280 V CA 0.322 62.659 62.300 0.061 0.000 1.034 280 V CB 1.050 32.920 31.823 0.079 0.000 0.824 280 V HN 0.452 nan 8.190 nan 0.000 0.439 281 G N 0.684 109.516 108.800 0.053 0.000 2.524 281 G HA2 0.403 4.382 3.960 0.033 0.000 0.306 281 G HA3 0.403 4.382 3.960 0.033 0.000 0.306 281 G C -3.398 171.527 174.900 0.041 0.000 1.420 281 G CA -0.940 44.188 45.100 0.047 0.000 1.086 281 G HN -0.116 nan 8.290 nan 0.000 0.591 282 P HA 0.209 nan 4.420 nan 0.000 0.225 282 P C 1.053 178.375 177.300 0.036 0.000 1.054 282 P CA 2.225 65.348 63.100 0.038 0.000 1.244 282 P CB 0.138 31.855 31.700 0.030 0.000 1.310 283 G N 1.823 110.652 108.800 0.047 0.000 2.270 283 G HA2 -0.200 3.780 3.960 0.033 0.000 0.224 283 G HA3 -0.200 3.780 3.960 0.033 0.000 0.224 283 G C -0.544 174.338 174.900 -0.030 0.000 1.079 283 G CA -0.685 44.429 45.100 0.025 0.000 0.807 283 G HN 0.541 nan 8.290 nan 0.000 0.492 284 L N 0.491 121.695 121.223 -0.032 0.000 2.282 284 L HA 0.877 5.237 4.340 0.033 0.000 0.288 284 L C 0.139 176.932 176.870 -0.127 0.000 1.033 284 L CA -0.728 54.085 54.840 -0.046 0.000 0.807 284 L CB 1.357 43.420 42.059 0.007 0.000 1.209 284 L HN 0.285 nan 8.230 nan 0.000 0.423 285 c N 4.385 122.908 118.600 -0.128 0.000 2.994 285 c HA 0.610 5.200 4.570 0.033 0.000 0.304 285 c C -0.185 173.882 174.090 -0.039 0.000 1.273 285 c CA -0.822 55.411 56.329 -0.160 0.000 1.537 285 c CB 1.882 44.219 42.510 -0.289 0.000 2.001 285 c HN 0.863 nan 8.230 nan 0.000 0.471 286 M N 2.806 122.400 119.600 -0.009 0.000 2.152 286 M HA 0.463 4.962 4.480 0.033 0.000 0.354 286 M C -0.606 175.758 176.300 0.107 0.000 1.173 286 M CA -0.599 54.740 55.300 0.065 0.000 1.110 286 M CB 0.074 32.718 32.600 0.072 0.000 1.366 286 M HN 0.604 nan 8.290 nan 0.000 0.415 287 L N 5.014 126.329 121.223 0.153 0.000 2.771 287 L HA -0.076 4.284 4.340 0.033 0.000 0.278 287 L C 0.252 177.245 176.870 0.206 0.000 1.175 287 L CA 1.220 56.195 54.840 0.225 0.000 0.973 287 L CB -0.406 41.806 42.059 0.254 0.000 1.286 287 L HN 0.827 nan 8.230 nan 0.000 0.481 288 N N 5.335 124.177 118.700 0.236 0.000 3.052 288 N HA 0.280 5.040 4.740 0.033 0.000 0.302 288 N C -0.889 174.695 175.510 0.123 0.000 1.332 288 N CA -0.203 52.948 53.050 0.168 0.000 1.129 288 N CB -0.041 38.552 38.487 0.175 0.000 1.436 288 N HN 0.524 nan 8.380 nan 0.000 0.536 289 I N 1.633 122.245 120.570 0.070 0.000 2.439 289 I HA 0.336 4.526 4.170 0.033 0.000 0.285 289 I C -0.457 175.591 176.117 -0.114 0.000 1.021 289 I CA -0.617 60.685 61.300 0.004 0.000 1.091 289 I CB 1.822 39.852 38.000 0.051 0.000 1.242 289 I HN -0.008 nan 8.210 nan 0.000 0.439 290 I N 4.475 124.963 120.570 -0.136 0.000 2.498 290 I HA 0.456 4.646 4.170 0.033 0.000 0.301 290 I C 0.807 176.876 176.117 -0.081 0.000 0.984 290 I CA -0.451 60.711 61.300 -0.229 0.000 1.204 290 I CB 1.750 39.686 38.000 -0.107 0.000 1.362 290 I HN 0.598 nan 8.210 nan 0.000 0.471 291 G N 5.550 114.321 108.800 -0.048 0.000 2.338 291 G HA2 0.586 4.566 3.960 0.033 0.000 0.298 291 G HA3 0.586 4.566 3.960 0.033 0.000 0.298 291 G C -1.323 173.590 174.900 0.022 0.000 1.140 291 G CA -0.157 44.955 45.100 0.021 0.000 0.860 291 G HN 0.372 nan 8.290 nan 0.000 0.470 292 L N 1.569 122.793 121.223 0.003 0.000 2.588 292 L HA 0.485 4.844 4.340 0.033 0.000 0.263 292 L C -1.667 175.192 176.870 -0.020 0.000 0.935 292 L CA -0.657 54.167 54.840 -0.027 0.000 0.891 292 L CB 2.454 44.511 42.059 -0.003 0.000 1.318 292 L HN 0.526 nan 8.230 nan 0.000 0.409 293 D N 4.416 124.754 120.400 -0.102 0.000 2.278 293 D HA 0.623 5.283 4.640 0.033 0.000 0.245 293 D C -1.005 175.201 176.300 -0.157 0.000 1.052 293 D CA 0.229 54.207 54.000 -0.037 0.000 0.834 293 D CB 1.342 42.127 40.800 -0.024 0.000 1.194 293 D HN 0.261 nan 8.370 nan 0.000 0.481 294 F N 1.036 120.942 119.950 -0.074 0.000 2.557 294 F HA 0.360 4.907 4.527 0.034 0.000 0.336 294 F C -1.131 174.641 175.800 -0.048 0.000 1.058 294 F CA -1.943 56.019 58.000 -0.063 0.000 0.988 294 F CB 0.917 39.865 39.000 -0.087 0.000 1.275 294 F HN 0.269 nan 8.300 nan 0.000 0.488 295 P HA -0.161 nan 4.420 nan 0.000 0.216 295 P C -0.423 176.920 177.300 0.071 0.000 1.154 295 P CA 1.298 64.446 63.100 0.080 0.000 0.865 295 P CB -0.098 31.640 31.700 0.064 0.000 0.789 296 V N -6.905 113.056 119.914 0.078 0.000 2.769 296 V HA 0.575 4.715 4.120 0.033 0.000 0.312 296 V C -2.843 173.265 176.094 0.024 0.000 1.061 296 V CA -3.334 58.991 62.300 0.042 0.000 0.931 296 V CB 1.322 33.159 31.823 0.024 0.000 1.010 296 V HN -0.256 nan 8.190 nan 0.000 0.433 297 P HA 0.116 nan 4.420 nan 0.000 0.252 297 P C -0.369 176.872 177.300 -0.098 0.000 1.147 297 P CA 1.082 64.160 63.100 -0.036 0.000 0.779 297 P CB -0.103 31.603 31.700 0.010 0.000 0.733 298 T N 4.228 118.654 114.554 -0.213 0.000 2.921 298 T HA 0.495 4.865 4.350 0.033 0.000 0.297 298 T C -0.705 173.735 174.700 -0.434 0.000 1.013 298 T CA -0.252 61.620 62.100 -0.380 0.000 0.990 298 T CB 0.531 68.857 68.868 -0.903 0.000 1.023 298 T HN -0.022 nan 8.240 nan 0.000 0.447 299 F N 2.256 122.002 119.950 -0.341 0.000 2.436 299 F HA 0.581 5.128 4.527 0.033 0.000 0.340 299 F C 0.342 175.937 175.800 -0.342 0.000 1.113 299 F CA -1.018 56.808 58.000 -0.290 0.000 1.022 299 F CB 1.177 40.014 39.000 -0.273 0.000 1.128 299 F HN 0.348 nan 8.300 nan 0.000 0.466 300 I N 5.235 125.749 120.570 -0.093 0.000 2.306 300 I HA 0.196 4.385 4.170 0.033 0.000 0.288 300 I C -0.607 175.423 176.117 -0.144 0.000 1.036 300 I CA -0.411 60.810 61.300 -0.132 0.000 1.221 300 I CB 0.825 38.799 38.000 -0.044 0.000 1.385 300 I HN 0.379 nan 8.210 nan 0.000 0.472 301 L N 7.206 128.266 121.223 -0.272 0.000 2.404 301 L HA 0.297 4.657 4.340 0.033 0.000 0.277 301 L C 1.084 177.870 176.870 -0.139 0.000 1.184 301 L CA -0.245 54.370 54.840 -0.375 0.000 1.013 301 L CB -0.243 41.262 42.059 -0.923 0.000 1.318 301 L HN 0.657 nan 8.230 nan 0.000 0.435 302 G N 0.929 109.713 108.800 -0.026 0.000 2.531 302 G HA2 0.066 4.046 3.960 0.033 0.000 0.253 302 G HA3 0.066 4.046 3.960 0.033 0.000 0.253 302 G C 0.527 175.489 174.900 0.104 0.000 1.439 302 G CA -0.291 44.834 45.100 0.041 0.000 1.056 302 G HN 0.506 nan 8.290 nan 0.000 0.555 303 D N 0.439 120.895 120.400 0.094 0.000 2.149 303 D HA -0.120 4.539 4.640 0.033 0.000 0.194 303 D C -0.064 176.311 176.300 0.126 0.000 1.001 303 D CA 1.495 55.558 54.000 0.105 0.000 0.849 303 D CB -1.350 39.515 40.800 0.108 0.000 0.939 303 D HN 0.129 nan 8.370 nan 0.000 0.449 304 P HA -0.151 nan 4.420 nan 0.000 0.216 304 P C 1.463 178.897 177.300 0.225 0.000 1.150 304 P CA 0.859 64.077 63.100 0.197 0.000 0.843 304 P CB -0.122 31.703 31.700 0.208 0.000 0.787 305 F N -0.754 119.228 119.950 0.053 0.000 2.179 305 F HA 0.023 4.569 4.527 0.031 0.000 0.292 305 F C 2.064 177.903 175.800 0.064 0.000 1.089 305 F CA 1.219 59.248 58.000 0.048 0.000 1.295 305 F CB -0.504 38.452 39.000 -0.072 0.000 1.041 305 F HN -0.284 nan 8.300 nan 0.000 0.487 306 M N -0.375 119.364 119.600 0.231 0.000 2.549 306 M HA -0.092 4.408 4.480 0.033 0.000 0.260 306 M C 1.964 178.256 176.300 -0.014 0.000 1.076 306 M CA 1.004 56.366 55.300 0.103 0.000 1.090 306 M CB -0.277 32.379 32.600 0.093 0.000 1.418 306 M HN 0.078 nan 8.290 nan 0.000 0.486 307 R N 0.587 121.081 120.500 -0.009 0.000 2.127 307 R HA -0.038 4.321 4.340 0.033 0.000 0.217 307 R C 2.199 178.473 176.300 -0.043 0.000 1.074 307 R CA 1.030 57.109 56.100 -0.034 0.000 0.991 307 R CB 0.161 30.481 30.300 0.033 0.000 0.895 307 R HN 0.211 nan 8.270 nan 0.000 0.450 308 K N -1.176 119.149 120.400 -0.125 0.000 2.166 308 K HA -0.009 4.331 4.320 0.033 0.000 0.201 308 K C -0.477 175.834 176.600 -0.481 0.000 1.052 308 K CA 0.685 56.757 56.287 -0.358 0.000 0.969 308 K CB 0.297 32.279 32.500 -0.863 0.000 0.761 308 K HN 0.021 nan 8.250 nan 0.000 0.459 309 Y N 0.162 120.253 120.300 -0.349 0.000 2.341 309 Y HA 0.222 4.792 4.550 0.032 0.000 0.337 309 Y C -0.353 175.506 175.900 -0.069 0.000 1.014 309 Y CA -1.351 56.583 58.100 -0.278 0.000 1.111 309 Y CB 1.062 39.136 38.460 -0.642 0.000 1.194 309 Y HN -0.052 nan 8.280 nan 0.000 0.462 310 F N 4.014 124.012 119.950 0.081 0.000 2.471 310 F HA 0.421 4.964 4.527 0.027 0.000 0.353 310 F C 0.218 176.000 175.800 -0.030 0.000 1.113 310 F CA -0.075 57.984 58.000 0.098 0.000 1.262 310 F CB 0.636 39.761 39.000 0.207 0.000 1.146 310 F HN 0.503 nan 8.300 nan 0.000 0.578 311 T N 4.187 118.318 114.554 -0.705 0.000 2.893 311 T HA 0.606 4.976 4.350 0.033 0.000 0.293 311 T C -1.218 172.823 174.700 -1.098 0.000 1.027 311 T CA -0.915 60.706 62.100 -0.799 0.000 0.988 311 T CB 1.384 69.920 68.868 -0.553 0.000 1.043 311 T HN 0.712 nan 8.240 nan 0.000 0.461 312 V N 3.314 122.556 119.914 -1.120 0.000 2.604 312 V HA 0.787 4.927 4.120 0.033 0.000 0.305 312 V C -1.835 173.530 176.094 -1.215 0.000 1.043 312 V CA -1.171 60.567 62.300 -0.937 0.000 0.888 312 V CB 1.198 32.659 31.823 -0.603 0.000 0.995 312 V HN 0.895 nan 8.190 nan 0.000 0.429 313 F N 4.796 124.127 119.950 -1.033 0.000 2.426 313 F HA 0.554 5.098 4.527 0.028 0.000 0.348 313 F C 0.091 175.322 175.800 -0.948 0.000 1.124 313 F CA -0.506 56.654 58.000 -1.400 0.000 1.008 313 F CB 1.677 39.084 39.000 -2.656 0.000 1.139 313 F HN 0.417 nan 8.300 nan 0.000 0.452 314 D N 3.018 123.295 120.400 -0.205 0.000 2.440 314 D HA 0.164 4.824 4.640 0.033 0.000 0.239 314 D C 0.075 176.539 176.300 0.274 0.000 1.084 314 D CA -0.269 53.768 54.000 0.061 0.000 0.843 314 D CB 0.923 41.847 40.800 0.205 0.000 1.097 314 D HN 0.521 nan 8.370 nan 0.000 0.531 315 Y N 1.412 121.846 120.300 0.223 0.000 2.337 315 Y HA -0.089 4.474 4.550 0.022 0.000 0.293 315 Y C 1.882 177.915 175.900 0.222 0.000 1.123 315 Y CA 0.377 58.510 58.100 0.055 0.000 1.201 315 Y CB 0.489 38.861 38.460 -0.148 0.000 1.011 315 Y HN 0.342 nan 8.280 nan 0.000 0.545 316 D N 0.107 120.737 120.400 0.384 0.000 2.091 316 D HA -0.124 4.536 4.640 0.033 0.000 0.199 316 D C 0.672 177.211 176.300 0.398 0.000 0.980 316 D CA 1.317 55.519 54.000 0.336 0.000 0.831 316 D CB -0.532 40.395 40.800 0.212 0.000 0.987 316 D HN 0.361 nan 8.370 nan 0.000 0.460 317 N N 0.239 119.138 118.700 0.332 0.000 2.327 317 N HA 0.033 4.793 4.740 0.033 0.000 0.231 317 N C -0.783 174.966 175.510 0.399 0.000 1.130 317 N CA -0.074 53.141 53.050 0.275 0.000 0.845 317 N CB -0.349 38.213 38.487 0.125 0.000 1.073 317 N HN 0.233 nan 8.380 nan 0.000 0.496 318 H N 0.397 119.659 119.070 0.320 0.000 1.968 318 H HA -0.188 4.384 4.556 0.027 0.000 0.317 318 H C -0.312 175.183 175.328 0.278 0.000 0.854 318 H CA 0.716 56.977 56.048 0.354 0.000 1.048 318 H CB -1.275 28.574 29.762 0.145 0.000 1.569 318 H HN 0.487 nan 8.280 nan 0.000 0.301 319 S N -0.946 115.026 115.700 0.453 0.000 2.615 319 S HA 0.557 5.047 4.470 0.033 0.000 0.268 319 S C -0.700 174.025 174.600 0.210 0.000 1.146 319 S CA -1.059 57.336 58.200 0.325 0.000 0.818 319 S CB 2.495 65.887 63.200 0.321 0.000 1.111 319 S HN 0.094 nan 8.310 nan 0.000 0.465 320 V N 1.220 121.136 119.914 0.004 0.000 2.384 320 V HA 0.771 4.911 4.120 0.033 0.000 0.287 320 V C 0.829 176.593 176.094 -0.549 0.000 1.020 320 V CA 0.013 62.097 62.300 -0.360 0.000 0.850 320 V CB 1.217 32.843 31.823 -0.329 0.000 0.987 320 V HN 1.211 nan 8.190 nan 0.000 0.436 321 G N 4.744 113.009 108.800 -0.892 0.000 2.367 321 G HA2 0.762 4.742 3.960 0.033 0.000 0.314 321 G HA3 0.762 4.742 3.960 0.033 0.000 0.314 321 G C -0.877 173.580 174.900 -0.737 0.000 1.130 321 G CA -0.444 43.973 45.100 -1.138 0.000 0.864 321 G HN 0.608 nan 8.290 nan 0.000 0.486 322 I N 0.801 121.067 120.570 -0.507 0.000 2.647 322 I HA 0.705 4.895 4.170 0.033 0.000 0.295 322 I C 0.081 176.143 176.117 -0.091 0.000 1.078 322 I CA -0.828 60.267 61.300 -0.342 0.000 1.048 322 I CB 2.370 40.048 38.000 -0.538 0.000 1.239 322 I HN 0.673 nan 8.210 nan 0.000 0.421 323 A N 4.999 127.867 122.820 0.080 0.000 2.609 323 A HA 0.577 4.917 4.320 0.033 0.000 0.291 323 A C -1.501 176.322 177.584 0.399 0.000 1.096 323 A CA -0.557 51.614 52.037 0.223 0.000 0.684 323 A CB 1.872 20.858 19.000 -0.023 0.000 1.282 323 A HN 0.607 nan 8.150 nan 0.000 0.412 324 L N 2.354 123.780 121.223 0.338 0.000 2.485 324 L HA 0.457 4.816 4.340 0.033 0.000 0.279 324 L C 0.793 177.766 176.870 0.172 0.000 1.124 324 L CA 0.362 55.283 54.840 0.135 0.000 0.888 324 L CB -0.224 41.895 42.059 0.100 0.000 1.217 324 L HN 0.944 nan 8.230 nan 0.000 0.464 325 A N 6.759 129.661 122.820 0.137 0.000 2.520 325 A HA 0.108 4.448 4.320 0.033 0.000 0.245 325 A C 0.566 178.282 177.584 0.220 0.000 1.072 325 A CA -0.161 52.037 52.037 0.269 0.000 0.761 325 A CB 0.046 19.193 19.000 0.245 0.000 1.004 325 A HN 0.777 nan 8.150 nan 0.000 0.499 326 K N 1.344 121.910 120.400 0.277 0.000 2.414 326 K HA 0.030 4.370 4.320 0.033 0.000 0.272 326 K C 0.384 177.132 176.600 0.247 0.000 0.993 326 K CA -0.156 56.240 56.287 0.183 0.000 0.964 326 K CB 0.544 33.093 32.500 0.081 0.000 0.925 326 K HN 0.543 nan 8.250 nan 0.000 0.487 327 K N 1.164 121.664 120.400 0.167 0.000 2.228 327 K HA -0.015 4.325 4.320 0.033 0.000 0.202 327 K C 0.858 177.594 176.600 0.226 0.000 1.051 327 K CA 1.157 57.563 56.287 0.199 0.000 0.960 327 K CB 0.136 32.716 32.500 0.134 0.000 0.743 327 K HN 0.419 nan 8.250 nan 0.000 0.458 328 N N -0.645 118.132 118.700 0.128 0.000 2.073 328 N HA 0.159 4.919 4.740 0.033 0.000 0.227 328 N C -0.967 174.544 175.510 0.001 0.000 1.367 328 N CA 0.073 53.166 53.050 0.071 0.000 0.775 328 N CB 0.700 39.247 38.487 0.099 0.000 1.234 328 N HN -0.040 nan 8.380 nan 0.000 0.512 329 L N 0.000 121.214 121.223 -0.016 0.000 2.949 329 L HA 0.000 4.360 4.340 0.033 0.000 0.249 329 L CA 0.000 54.784 54.840 -0.093 0.000 0.813 329 L CB 0.000 41.999 42.059 -0.100 0.000 0.961 329 L HN 0.000 nan 8.230 nan 0.000 0.502