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 2hbs_1_G DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.101 176.094 0.012 0.000 1.182 1 V CA 0.000 62.300 62.300 0.001 0.000 1.235 1 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 2 L N 4.623 125.859 121.223 0.022 0.000 2.485 2 L HA 0.375 4.715 4.340 -0.000 0.000 0.279 2 L C 0.871 177.755 176.870 0.023 0.000 1.124 2 L CA 0.431 55.292 54.840 0.036 0.000 0.888 2 L CB 1.096 43.194 42.059 0.064 0.000 1.217 2 L HN 0.914 nan 8.230 nan 0.000 0.464 3 S N 3.746 119.456 115.700 0.017 0.000 2.645 3 S HA 0.357 4.827 4.470 -0.000 0.000 0.266 3 S C -1.849 172.755 174.600 0.007 0.000 1.258 3 S CA -1.242 56.963 58.200 0.009 0.000 0.990 3 S CB 1.346 64.549 63.200 0.005 0.000 0.967 3 S HN 0.325 nan 8.310 nan 0.000 0.556 4 P HA -0.008 nan 4.420 nan 0.000 0.216 4 P C 1.534 178.832 177.300 -0.003 0.000 1.150 4 P CA 1.876 64.975 63.100 -0.001 0.000 0.837 4 P CB -0.241 31.458 31.700 -0.002 0.000 0.786 5 A N -0.272 122.547 122.820 -0.002 0.000 1.902 5 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 5 A C 2.020 179.602 177.584 -0.002 0.000 1.181 5 A CA 1.945 53.980 52.037 -0.003 0.000 0.623 5 A CB -1.358 17.640 19.000 -0.003 0.000 0.818 5 A HN 0.086 nan 8.150 nan 0.000 0.443 6 D N 0.031 120.432 120.400 0.003 0.000 2.092 6 D HA -0.140 4.500 4.640 -0.000 0.000 0.193 6 D C 1.943 178.238 176.300 -0.009 0.000 0.994 6 D CA 1.563 55.568 54.000 0.008 0.000 0.828 6 D CB -0.312 40.504 40.800 0.026 0.000 0.963 6 D HN 0.508 nan 8.370 nan 0.000 0.450 7 K N 0.050 120.443 120.400 -0.013 0.000 2.103 7 K HA -0.085 4.235 4.320 -0.000 0.000 0.207 7 K C 2.175 178.748 176.600 -0.045 0.000 1.048 7 K CA 1.240 57.504 56.287 -0.038 0.000 0.930 7 K CB -0.237 32.250 32.500 -0.022 0.000 0.716 7 K HN 0.060 nan 8.250 nan 0.000 0.444 8 T N 1.389 115.929 114.554 -0.023 0.000 2.777 8 T HA -0.079 4.271 4.350 -0.000 0.000 0.266 8 T C 1.581 176.274 174.700 -0.011 0.000 1.040 8 T CA 1.244 63.334 62.100 -0.015 0.000 1.141 8 T CB -0.196 68.667 68.868 -0.007 0.000 0.868 8 T HN 0.202 nan 8.240 nan 0.000 0.444 9 N N 0.893 119.588 118.700 -0.010 0.000 2.142 9 N HA -0.034 4.706 4.740 -0.000 0.000 0.186 9 N C 2.004 177.515 175.510 0.000 0.000 1.023 9 N CA 0.700 53.752 53.050 0.003 0.000 0.852 9 N CB -0.722 37.769 38.487 0.007 0.000 0.998 9 N HN 0.189 nan 8.380 nan 0.000 0.424 10 V N 1.915 121.795 119.914 -0.057 0.000 2.295 10 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 10 V C 2.163 178.204 176.094 -0.088 0.000 1.049 10 V CA 1.514 63.723 62.300 -0.151 0.000 1.024 10 V CB -0.356 31.209 31.823 -0.429 0.000 0.648 10 V HN 0.319 nan 8.190 nan 0.000 0.447 11 K N 0.162 120.517 120.400 -0.075 0.000 2.097 11 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 11 K C 2.272 178.907 176.600 0.059 0.000 1.049 11 K CA 1.417 57.699 56.287 -0.009 0.000 0.933 11 K CB -0.347 32.137 32.500 -0.027 0.000 0.717 11 K HN 0.488 nan 8.250 nan 0.000 0.442 12 A N 1.629 124.476 122.820 0.046 0.000 1.872 12 A HA -0.034 4.285 4.320 -0.000 0.000 0.214 12 A C 2.404 180.041 177.584 0.088 0.000 1.187 12 A CA 1.579 53.649 52.037 0.056 0.000 0.614 12 A CB -0.618 18.406 19.000 0.040 0.000 0.826 12 A HN 0.295 nan 8.150 nan 0.000 0.442 13 A N -1.427 121.463 122.820 0.117 0.000 1.865 13 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 13 A C 2.152 179.847 177.584 0.185 0.000 1.191 13 A CA 1.378 53.512 52.037 0.162 0.000 0.623 13 A CB -1.023 18.102 19.000 0.209 0.000 0.826 13 A HN 0.804 nan 8.150 nan 0.000 0.444 14 W N 0.677 121.975 121.300 -0.004 0.000 2.468 14 W HA -0.098 4.562 4.660 -0.000 0.000 0.262 14 W C 2.068 178.589 176.519 0.005 0.000 1.241 14 W CA 0.974 58.318 57.345 -0.001 0.000 1.232 14 W CB -0.209 29.213 29.460 -0.064 0.000 1.124 14 W HN 0.447 nan 8.180 nan 0.000 0.597 15 G N 0.918 109.786 108.800 0.112 0.000 2.421 15 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.216 15 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.216 15 G C 1.567 176.451 174.900 -0.027 0.000 1.171 15 G CA 0.771 45.894 45.100 0.038 0.000 0.775 15 G HN 0.028 nan 8.290 nan 0.000 0.543 16 K N 0.594 120.991 120.400 -0.005 0.000 2.147 16 K HA 0.027 4.347 4.320 -0.000 0.000 0.205 16 K C 2.559 179.152 176.600 -0.011 0.000 1.049 16 K CA 0.497 56.790 56.287 0.010 0.000 0.936 16 K CB -1.007 31.524 32.500 0.052 0.000 0.722 16 K HN 0.287 nan 8.250 nan 0.000 0.446 17 V N 0.905 120.743 119.914 -0.127 0.000 2.231 17 V HA -0.247 3.872 4.120 -0.000 0.000 0.248 17 V C 1.962 177.858 176.094 -0.329 0.000 1.054 17 V CA 2.124 64.269 62.300 -0.257 0.000 1.015 17 V CB -1.348 30.033 31.823 -0.738 0.000 0.638 17 V HN 0.592 nan 8.190 nan 0.000 0.444 18 G N 0.056 108.646 108.800 -0.351 0.000 2.685 18 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.329 18 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.329 18 G C 1.208 175.897 174.900 -0.352 0.000 1.271 18 G CA 1.083 46.011 45.100 -0.287 0.000 1.003 18 G HN 1.251 nan 8.290 nan 0.000 0.549 19 A N -1.139 121.433 122.820 -0.414 0.000 2.125 19 A HA 0.052 4.372 4.320 -0.000 0.000 0.219 19 A C 1.854 179.146 177.584 -0.486 0.000 1.156 19 A CA 2.097 53.887 52.037 -0.411 0.000 0.671 19 A CB -0.579 18.181 19.000 -0.401 0.000 0.794 19 A HN 0.741 nan 8.150 nan 0.000 0.459 20 H N -0.516 118.268 119.070 -0.477 0.000 2.555 20 H HA 0.182 4.738 4.556 -0.000 0.000 0.269 20 H C 2.352 177.121 175.328 -0.931 0.000 0.988 20 H CA 0.651 56.234 56.048 -0.776 0.000 1.178 20 H CB -0.458 28.579 29.762 -1.207 0.000 1.373 20 H HN 0.547 nan 8.280 nan 0.000 0.588 21 A N 1.137 123.618 122.820 -0.564 0.000 1.915 21 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 21 A C 2.836 180.307 177.584 -0.189 0.000 1.198 21 A CA 2.027 53.836 52.037 -0.380 0.000 0.647 21 A CB -1.258 17.625 19.000 -0.195 0.000 0.825 21 A HN 0.485 nan 8.150 nan 0.000 0.456 22 G N -1.122 107.589 108.800 -0.149 0.000 2.418 22 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 22 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 22 G C 1.513 176.386 174.900 -0.045 0.000 1.158 22 G CA 1.024 46.087 45.100 -0.062 0.000 0.771 22 G HN 0.620 nan 8.290 nan 0.000 0.545 23 E N -0.360 119.782 120.200 -0.097 0.000 2.106 23 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 23 E C 2.070 178.735 176.600 0.108 0.000 0.984 23 E CA 0.769 57.159 56.400 -0.018 0.000 0.806 23 E CB -0.155 29.518 29.700 -0.044 0.000 0.750 23 E HN 0.477 nan 8.360 nan 0.000 0.458 24 Y N -0.046 120.168 120.300 -0.142 0.000 2.263 24 Y HA 0.046 4.596 4.550 -0.000 0.000 0.292 24 Y C 2.535 178.403 175.900 -0.055 0.000 1.130 24 Y CA 0.902 58.911 58.100 -0.151 0.000 1.179 24 Y CB -1.232 37.099 38.460 -0.214 0.000 0.998 24 Y HN 0.117 nan 8.280 nan 0.000 0.532 25 G N -0.283 108.598 108.800 0.135 0.000 2.402 25 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.216 25 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.216 25 G C 1.957 176.893 174.900 0.060 0.000 1.162 25 G CA 1.110 46.268 45.100 0.096 0.000 0.777 25 G HN 0.432 nan 8.290 nan 0.000 0.539 26 A N 0.681 123.538 122.820 0.062 0.000 1.898 26 A HA -0.013 4.307 4.320 -0.000 0.000 0.216 26 A C 2.148 179.763 177.584 0.051 0.000 1.181 26 A CA 1.983 54.057 52.037 0.060 0.000 0.620 26 A CB -0.455 18.578 19.000 0.055 0.000 0.819 26 A HN 0.474 nan 8.150 nan 0.000 0.442 27 E N -0.107 120.130 120.200 0.061 0.000 2.110 27 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 27 E C 2.067 178.675 176.600 0.014 0.000 0.988 27 E CA 0.963 57.394 56.400 0.052 0.000 0.804 27 E CB -0.238 29.508 29.700 0.076 0.000 0.745 27 E HN 0.532 nan 8.360 nan 0.000 0.458 28 A N 0.848 123.672 122.820 0.006 0.000 1.969 28 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 28 A C 2.143 179.673 177.584 -0.091 0.000 1.169 28 A CA 0.868 52.890 52.037 -0.026 0.000 0.635 28 A CB -0.451 18.554 19.000 0.009 0.000 0.810 28 A HN 0.301 nan 8.150 nan 0.000 0.445 29 L N -1.215 119.934 121.223 -0.122 0.000 2.072 29 L HA -0.136 4.204 4.340 -0.000 0.000 0.205 29 L C 2.620 179.269 176.870 -0.368 0.000 1.079 29 L CA 1.632 56.269 54.840 -0.339 0.000 0.752 29 L CB -0.385 41.549 42.059 -0.209 0.000 0.906 29 L HN 0.539 nan 8.230 nan 0.000 0.436 30 E N 0.234 120.400 120.200 -0.057 0.000 2.106 30 E HA -0.210 4.140 4.350 -0.000 0.000 0.192 30 E C 2.341 178.966 176.600 0.041 0.000 0.984 30 E CA 0.921 57.374 56.400 0.089 0.000 0.806 30 E CB 0.172 29.944 29.700 0.120 0.000 0.750 30 E HN 0.323 nan 8.360 nan 0.000 0.458 31 R N -0.069 120.421 120.500 -0.016 0.000 2.092 31 R HA -0.107 4.233 4.340 -0.000 0.000 0.231 31 R C 2.497 178.785 176.300 -0.019 0.000 1.119 31 R CA 1.553 57.641 56.100 -0.021 0.000 0.970 31 R CB -0.283 29.997 30.300 -0.033 0.000 0.864 31 R HN 0.325 nan 8.270 nan 0.000 0.440 32 M N 0.016 119.581 119.600 -0.059 0.000 2.099 32 M HA -0.139 4.341 4.480 -0.000 0.000 0.262 32 M C 1.370 177.711 176.300 0.068 0.000 1.067 32 M CA 1.746 57.059 55.300 0.022 0.000 1.124 32 M CB -0.005 32.496 32.600 -0.166 0.000 1.353 32 M HN 0.001 nan 8.290 nan 0.000 0.410 33 F N 0.656 120.651 119.950 0.075 0.000 2.171 33 F HA -0.155 4.372 4.527 -0.000 0.000 0.300 33 F C 2.148 177.969 175.800 0.035 0.000 1.090 33 F CA 1.173 59.205 58.000 0.054 0.000 1.293 33 F CB -1.053 37.949 39.000 0.005 0.000 1.013 33 F HN 0.149 nan 8.300 nan 0.000 0.486 34 L N -1.204 120.122 121.223 0.173 0.000 2.044 34 L HA -0.180 4.160 4.340 -0.000 0.000 0.205 34 L C 2.403 179.239 176.870 -0.056 0.000 1.075 34 L CA 1.324 56.197 54.840 0.056 0.000 0.747 34 L CB -0.561 41.514 42.059 0.026 0.000 0.903 34 L HN 0.037 nan 8.230 nan 0.000 0.435 35 S N -0.949 114.642 115.700 -0.183 0.000 2.414 35 S HA 0.036 4.506 4.470 -0.000 0.000 0.227 35 S C 0.178 174.343 174.600 -0.726 0.000 1.022 35 S CA 0.682 58.557 58.200 -0.540 0.000 0.958 35 S CB 0.060 62.760 63.200 -0.835 0.000 0.797 35 S HN 0.189 nan 8.310 nan 0.000 0.493 36 F N 0.492 120.492 119.950 0.083 0.000 2.660 36 F HA 0.406 4.933 4.527 -0.000 0.000 0.352 36 F C -2.378 173.501 175.800 0.133 0.000 1.257 36 F CA -2.431 55.623 58.000 0.091 0.000 1.200 36 F CB 0.989 40.036 39.000 0.079 0.000 1.473 36 F HN -0.090 nan 8.300 nan 0.000 0.561 37 P HA -0.204 nan 4.420 nan 0.000 0.217 37 P C 1.817 179.239 177.300 0.203 0.000 1.148 37 P CA 1.997 65.212 63.100 0.192 0.000 0.834 37 P CB -0.031 31.736 31.700 0.113 0.000 0.783 38 T N -3.912 110.764 114.554 0.204 0.000 2.929 38 T HA -0.167 4.183 4.350 -0.000 0.000 0.271 38 T C 1.658 176.497 174.700 0.233 0.000 1.085 38 T CA 1.863 64.066 62.100 0.171 0.000 1.125 38 T CB -1.808 67.150 68.868 0.150 0.000 0.874 38 T HN 0.241 nan 8.240 nan 0.000 0.494 39 T N -0.202 114.553 114.554 0.335 0.000 3.007 39 T HA 0.067 4.417 4.350 -0.000 0.000 0.270 39 T C 1.740 176.801 174.700 0.601 0.000 1.107 39 T CA 0.666 63.050 62.100 0.472 0.000 1.118 39 T CB -0.438 68.675 68.868 0.408 0.000 0.889 39 T HN 0.443 nan 8.240 nan 0.000 0.506 40 K N 1.388 122.033 120.400 0.408 0.000 2.365 40 K HA -0.020 4.300 4.320 -0.000 0.000 0.199 40 K C 2.562 179.246 176.600 0.140 0.000 1.045 40 K CA 1.391 57.803 56.287 0.209 0.000 0.962 40 K CB -0.357 32.158 32.500 0.025 0.000 0.759 40 K HN 0.655 nan 8.250 nan 0.000 0.469 41 T N -1.765 112.821 114.554 0.054 0.000 2.977 41 T HA -0.164 4.186 4.350 -0.000 0.000 0.271 41 T C 1.412 175.928 174.700 -0.305 0.000 1.105 41 T CA 0.973 62.982 62.100 -0.151 0.000 1.116 41 T CB -0.288 68.423 68.868 -0.261 0.000 0.878 41 T HN 0.179 nan 8.240 nan 0.000 0.509 42 Y N -0.083 120.233 120.300 0.026 0.000 2.500 42 Y HA 0.413 4.962 4.550 -0.000 0.000 0.270 42 Y C 0.572 176.168 175.900 -0.507 0.000 1.134 42 Y CA -0.792 57.166 58.100 -0.238 0.000 1.293 42 Y CB 0.143 38.391 38.460 -0.353 0.000 1.063 42 Y HN 0.251 nan 8.280 nan 0.000 0.534 43 F N 0.622 120.552 119.950 -0.035 0.000 2.893 43 F HA 0.341 4.868 4.527 -0.000 0.000 0.340 43 F C -1.670 174.047 175.800 -0.138 0.000 1.300 43 F CA -2.319 55.522 58.000 -0.264 0.000 1.227 43 F CB 0.331 38.958 39.000 -0.621 0.000 1.044 43 F HN -0.096 nan 8.300 nan 0.000 0.512 44 P HA -0.191 nan 4.420 nan 0.000 0.223 44 P C 1.056 178.468 177.300 0.188 0.000 1.151 44 P CA 1.564 64.739 63.100 0.126 0.000 0.787 44 P CB -0.128 31.623 31.700 0.085 0.000 0.788 45 H N -2.912 116.241 119.070 0.139 0.000 2.533 45 H HA 0.240 4.795 4.556 -0.000 0.000 0.271 45 H C -0.170 175.349 175.328 0.319 0.000 1.000 45 H CA -0.635 55.523 56.048 0.183 0.000 1.149 45 H CB -0.826 29.036 29.762 0.166 0.000 1.375 45 H HN 0.015 nan 8.280 nan 0.000 0.582 46 F N 1.840 121.599 119.950 -0.319 0.000 2.458 46 F HA 0.233 4.760 4.527 -0.000 0.000 0.330 46 F C 0.179 175.891 175.800 -0.147 0.000 1.082 46 F CA -1.634 56.210 58.000 -0.260 0.000 0.995 46 F CB 1.630 40.473 39.000 -0.261 0.000 1.170 46 F HN -0.014 nan 8.300 nan 0.000 0.478 47 D N 3.185 123.562 120.400 -0.039 0.000 2.336 47 D HA 0.194 4.834 4.640 -0.000 0.000 0.249 47 D C 0.243 176.534 176.300 -0.016 0.000 1.213 47 D CA 0.291 54.268 54.000 -0.038 0.000 0.870 47 D CB 0.403 41.158 40.800 -0.074 0.000 1.076 47 D HN 0.486 nan 8.370 nan 0.000 0.483 48 L N 2.709 123.910 121.223 -0.037 0.000 2.653 48 L HA 0.123 4.463 4.340 -0.000 0.000 0.231 48 L C 0.871 177.727 176.870 -0.025 0.000 1.153 48 L CA -0.317 54.467 54.840 -0.093 0.000 0.933 48 L CB -0.407 41.484 42.059 -0.279 0.000 1.175 48 L HN 0.338 nan 8.230 nan 0.000 0.473 49 S N -1.757 113.945 115.700 0.004 0.000 2.584 49 S HA 0.005 4.475 4.470 -0.000 0.000 0.270 49 S C 0.072 174.722 174.600 0.083 0.000 1.346 49 S CA -0.480 57.746 58.200 0.044 0.000 1.018 49 S CB 0.491 63.711 63.200 0.033 0.000 0.899 49 S HN 0.331 nan 8.310 nan 0.000 0.542 50 H N 0.788 119.871 119.070 0.020 0.000 3.107 50 H HA 0.377 4.932 4.556 -0.000 0.000 0.301 50 H C 1.530 176.873 175.328 0.025 0.000 0.981 50 H CA 1.435 57.501 56.048 0.030 0.000 1.443 50 H CB -0.449 29.327 29.762 0.023 0.000 1.479 50 H HN 1.199 nan 8.280 nan 0.000 0.564 51 G N 3.220 111.764 108.800 -0.427 0.000 2.157 51 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.248 51 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.248 51 G C 0.449 175.273 174.900 -0.126 0.000 0.979 51 G CA 0.349 45.251 45.100 -0.329 0.000 0.650 51 G HN 0.941 nan 8.290 nan 0.000 0.529 52 S N 0.216 115.876 115.700 -0.067 0.000 2.563 52 S HA 0.467 4.937 4.470 -0.000 0.000 0.294 52 S C 1.886 176.463 174.600 -0.038 0.000 1.279 52 S CA 0.769 58.947 58.200 -0.038 0.000 1.069 52 S CB 0.876 64.068 63.200 -0.012 0.000 0.828 52 S HN 1.701 nan 8.310 nan 0.000 0.497 53 A N 4.209 126.999 122.820 -0.051 0.000 2.015 53 A HA -0.063 4.257 4.320 -0.000 0.000 0.219 53 A C 2.137 179.686 177.584 -0.058 0.000 1.163 53 A CA 1.507 53.516 52.037 -0.046 0.000 0.646 53 A CB -0.656 18.315 19.000 -0.049 0.000 0.806 53 A HN 0.946 nan 8.150 nan 0.000 0.448 54 Q N -0.492 119.236 119.800 -0.121 0.000 2.123 54 Q HA -0.086 4.254 4.340 -0.000 0.000 0.199 54 Q C 1.894 177.851 176.000 -0.072 0.000 0.966 54 Q CA 1.564 57.214 55.803 -0.255 0.000 0.845 54 Q CB -0.110 28.295 28.738 -0.555 0.000 0.907 54 Q HN 0.429 nan 8.270 nan 0.000 0.439 55 V N 0.933 120.887 119.914 0.067 0.000 2.358 55 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 55 V C 1.988 178.196 176.094 0.191 0.000 1.047 55 V CA 1.794 64.239 62.300 0.242 0.000 1.035 55 V CB -0.353 31.597 31.823 0.212 0.000 0.658 55 V HN 0.306 nan 8.190 nan 0.000 0.452 56 K N 0.272 120.728 120.400 0.094 0.000 2.097 56 K HA -0.091 4.229 4.320 -0.000 0.000 0.206 56 K C 2.235 178.884 176.600 0.083 0.000 1.049 56 K CA 1.415 57.742 56.287 0.067 0.000 0.933 56 K CB -0.560 31.953 32.500 0.022 0.000 0.717 56 K HN 0.552 nan 8.250 nan 0.000 0.442 57 G N 0.289 109.143 108.800 0.090 0.000 2.402 57 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.216 57 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.216 57 G C 1.299 176.309 174.900 0.183 0.000 1.162 57 G CA 0.900 46.062 45.100 0.103 0.000 0.777 57 G HN 0.305 nan 8.290 nan 0.000 0.539 58 H N 0.809 119.986 119.070 0.179 0.000 2.389 58 H HA 0.034 4.590 4.556 -0.000 0.000 0.299 58 H C 2.672 178.112 175.328 0.188 0.000 1.081 58 H CA 1.590 57.795 56.048 0.263 0.000 1.345 58 H CB -0.504 29.535 29.762 0.461 0.000 1.393 58 H HN 0.230 nan 8.280 nan 0.000 0.520 59 G N 0.360 109.224 108.800 0.105 0.000 2.440 59 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.218 59 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.218 59 G C 1.732 176.642 174.900 0.018 0.000 1.154 59 G CA 0.847 45.968 45.100 0.034 0.000 0.767 59 G HN 0.434 nan 8.290 nan 0.000 0.552 60 K N 0.496 120.917 120.400 0.035 0.000 2.025 60 K HA -0.052 4.268 4.320 -0.000 0.000 0.207 60 K C 2.492 179.114 176.600 0.036 0.000 1.049 60 K CA 1.226 57.533 56.287 0.033 0.000 0.933 60 K CB -0.179 32.341 32.500 0.034 0.000 0.714 60 K HN 0.194 nan 8.250 nan 0.000 0.438 61 K N 0.226 120.642 120.400 0.026 0.000 2.063 61 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 61 K C 2.034 178.638 176.600 0.008 0.000 1.048 61 K CA 1.499 57.804 56.287 0.030 0.000 0.928 61 K CB -0.077 32.460 32.500 0.060 0.000 0.713 61 K HN 0.008 nan 8.250 nan 0.000 0.442 62 V N 1.198 121.069 119.914 -0.071 0.000 2.358 62 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 62 V C 2.325 178.473 176.094 0.089 0.000 1.047 62 V CA 2.005 64.292 62.300 -0.021 0.000 1.035 62 V CB -0.566 31.207 31.823 -0.083 0.000 0.658 62 V HN 0.360 nan 8.190 nan 0.000 0.452 63 A N -0.328 122.566 122.820 0.123 0.000 1.933 63 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 63 A C 1.977 179.717 177.584 0.260 0.000 1.175 63 A CA 1.952 54.138 52.037 0.248 0.000 0.628 63 A CB -0.589 18.518 19.000 0.177 0.000 0.814 63 A HN 0.525 nan 8.150 nan 0.000 0.444 64 D N 0.107 120.600 120.400 0.155 0.000 2.117 64 D HA -0.061 4.579 4.640 -0.000 0.000 0.197 64 D C 2.251 178.630 176.300 0.132 0.000 0.987 64 D CA 1.551 55.635 54.000 0.139 0.000 0.829 64 D CB -0.403 40.452 40.800 0.093 0.000 0.961 64 D HN 0.406 nan 8.370 nan 0.000 0.460 65 A N 0.387 123.270 122.820 0.106 0.000 1.933 65 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 65 A C 2.062 179.683 177.584 0.062 0.000 1.175 65 A CA 0.928 53.011 52.037 0.078 0.000 0.628 65 A CB -0.557 18.484 19.000 0.067 0.000 0.814 65 A HN 0.159 nan 8.150 nan 0.000 0.444 66 L N -0.262 121.007 121.223 0.077 0.000 2.141 66 L HA -0.084 4.256 4.340 -0.000 0.000 0.209 66 L C 2.611 179.393 176.870 -0.147 0.000 1.094 66 L CA 2.256 57.078 54.840 -0.030 0.000 0.763 66 L CB -1.329 40.731 42.059 0.001 0.000 0.908 66 L HN 0.369 nan 8.230 nan 0.000 0.437 67 T N -1.139 113.482 114.554 0.112 0.000 2.821 67 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 67 T C 1.725 176.473 174.700 0.081 0.000 1.046 67 T CA 1.437 63.650 62.100 0.188 0.000 1.139 67 T CB -0.197 68.899 68.868 0.379 0.000 0.871 67 T HN 0.290 nan 8.240 nan 0.000 0.454 68 N N 1.201 119.963 118.700 0.102 0.000 2.270 68 N HA 0.031 4.771 4.740 -0.000 0.000 0.181 68 N C 1.825 177.430 175.510 0.159 0.000 1.016 68 N CA 1.109 54.243 53.050 0.139 0.000 0.870 68 N CB -0.275 38.279 38.487 0.112 0.000 0.979 68 N HN 0.328 nan 8.380 nan 0.000 0.431 69 A N -0.300 122.575 122.820 0.092 0.000 1.969 69 A HA -0.001 4.318 4.320 -0.000 0.000 0.218 69 A C 2.262 179.955 177.584 0.182 0.000 1.169 69 A CA 1.164 53.283 52.037 0.137 0.000 0.635 69 A CB -0.599 18.460 19.000 0.098 0.000 0.810 69 A HN 0.178 nan 8.150 nan 0.000 0.445 70 V N -0.275 119.634 119.914 -0.008 0.000 2.453 70 V HA -0.170 3.950 4.120 -0.000 0.000 0.247 70 V C 2.939 178.982 176.094 -0.085 0.000 1.048 70 V CA 1.679 63.851 62.300 -0.213 0.000 1.049 70 V CB -0.975 30.557 31.823 -0.485 0.000 0.672 70 V HN 0.574 nan 8.190 nan 0.000 0.457 71 A N -1.737 121.067 122.820 -0.028 0.000 2.121 71 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 71 A C 1.587 179.032 177.584 -0.232 0.000 1.154 71 A CA 1.144 53.127 52.037 -0.089 0.000 0.679 71 A CB -0.447 18.526 19.000 -0.045 0.000 0.795 71 A HN 0.698 nan 8.150 nan 0.000 0.458 72 H N -0.549 118.526 119.070 0.008 0.000 2.549 72 H HA 0.174 4.730 4.556 -0.000 0.000 0.253 72 H C 1.557 176.904 175.328 0.032 0.000 1.170 72 H CA 0.590 56.648 56.048 0.017 0.000 0.943 72 H CB 0.350 30.121 29.762 0.016 0.000 1.849 72 H HN 0.333 nan 8.280 nan 0.000 0.603 73 V N -1.619 118.354 119.914 0.098 0.000 2.439 73 V HA -0.230 3.890 4.120 -0.000 0.000 0.253 73 V C 1.421 177.566 176.094 0.085 0.000 1.074 73 V CA 1.959 64.326 62.300 0.111 0.000 1.076 73 V CB -0.016 31.836 31.823 0.049 0.000 0.664 73 V HN 0.320 nan 8.190 nan 0.000 0.461 74 D N -0.410 120.027 120.400 0.062 0.000 2.305 74 D HA 0.001 4.641 4.640 -0.000 0.000 0.206 74 D C 0.823 177.160 176.300 0.063 0.000 0.974 74 D CA 1.145 55.174 54.000 0.048 0.000 0.871 74 D CB 0.251 41.068 40.800 0.028 0.000 0.947 74 D HN 0.520 nan 8.370 nan 0.000 0.516 75 D N -0.128 120.337 120.400 0.108 0.000 2.623 75 D HA 0.189 4.829 4.640 -0.000 0.000 0.252 75 D C 1.696 178.039 176.300 0.072 0.000 1.294 75 D CA -0.156 53.911 54.000 0.111 0.000 0.824 75 D CB 0.247 41.176 40.800 0.215 0.000 1.070 75 D HN -0.076 nan 8.370 nan 0.000 0.487 76 M N 0.274 119.908 119.600 0.058 0.000 2.088 76 M HA -0.163 4.317 4.480 -0.000 0.000 0.256 76 M C -0.784 175.492 176.300 -0.040 0.000 1.071 76 M CA 2.139 57.445 55.300 0.010 0.000 1.097 76 M CB -1.048 31.547 32.600 -0.009 0.000 1.315 76 M HN 0.034 nan 8.290 nan 0.000 0.406 77 P HA -0.108 nan 4.420 nan 0.000 0.219 77 P C 0.663 177.933 177.300 -0.050 0.000 1.146 77 P CA 1.155 64.227 63.100 -0.047 0.000 0.808 77 P CB -0.161 31.518 31.700 -0.036 0.000 0.779 78 N N -0.689 117.979 118.700 -0.053 0.000 2.207 78 N HA -0.040 4.700 4.740 -0.000 0.000 0.182 78 N C 1.679 177.109 175.510 -0.133 0.000 1.020 78 N CA 1.389 54.397 53.050 -0.070 0.000 0.858 78 N CB -0.951 37.506 38.487 -0.050 0.000 0.991 78 N HN 0.039 nan 8.380 nan 0.000 0.427 79 A N 0.487 123.178 122.820 -0.215 0.000 2.014 79 A HA 0.089 4.409 4.320 -0.000 0.000 0.218 79 A C 1.778 179.271 177.584 -0.151 0.000 1.163 79 A CA 0.691 52.536 52.037 -0.319 0.000 0.652 79 A CB -0.284 18.390 19.000 -0.544 0.000 0.808 79 A HN 0.211 nan 8.150 nan 0.000 0.449 80 L N -0.583 120.581 121.223 -0.097 0.000 2.741 80 L HA 0.124 4.464 4.340 -0.000 0.000 0.237 80 L C 2.127 178.975 176.870 -0.036 0.000 1.178 80 L CA 0.286 55.090 54.840 -0.059 0.000 0.973 80 L CB 0.072 42.086 42.059 -0.074 0.000 1.255 80 L HN 0.403 nan 8.230 nan 0.000 0.498 81 S N 1.034 116.712 115.700 -0.036 0.000 2.359 81 S HA -0.236 4.234 4.470 -0.000 0.000 0.224 81 S C 2.219 176.826 174.600 0.012 0.000 1.035 81 S CA 1.757 59.949 58.200 -0.014 0.000 1.018 81 S CB 0.131 63.321 63.200 -0.017 0.000 0.876 81 S HN 0.539 nan 8.310 nan 0.000 0.448 82 A N 0.850 123.680 122.820 0.018 0.000 1.933 82 A HA 0.008 4.328 4.320 -0.000 0.000 0.218 82 A C 2.056 179.682 177.584 0.071 0.000 1.175 82 A CA 1.435 53.496 52.037 0.040 0.000 0.628 82 A CB -0.684 18.339 19.000 0.037 0.000 0.814 82 A HN 0.514 nan 8.150 nan 0.000 0.444 83 L N 0.549 121.827 121.223 0.091 0.000 2.156 83 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 83 L C 2.890 179.907 176.870 0.245 0.000 1.095 83 L CA 2.203 57.160 54.840 0.197 0.000 0.770 83 L CB -0.678 41.476 42.059 0.158 0.000 0.914 83 L HN 0.560 nan 8.230 nan 0.000 0.439 84 S N -1.744 114.009 115.700 0.088 0.000 2.406 84 S HA -0.178 4.292 4.470 -0.000 0.000 0.228 84 S C 1.742 176.344 174.600 0.004 0.000 1.020 84 S CA 1.039 59.267 58.200 0.047 0.000 0.965 84 S CB -0.503 62.685 63.200 -0.020 0.000 0.798 84 S HN 0.480 nan 8.310 nan 0.000 0.488 85 D N 1.252 121.653 120.400 0.003 0.000 2.103 85 D HA -0.054 4.586 4.640 -0.000 0.000 0.199 85 D C 1.891 178.157 176.300 -0.057 0.000 0.978 85 D CA 0.887 54.866 54.000 -0.034 0.000 0.829 85 D CB -0.317 40.530 40.800 0.078 0.000 0.981 85 D HN 0.285 nan 8.370 nan 0.000 0.464 86 L N 0.130 121.363 121.223 0.015 0.000 1.970 86 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 86 L C 1.985 178.776 176.870 -0.133 0.000 1.071 86 L CA 2.066 56.881 54.840 -0.042 0.000 0.751 86 L CB -0.963 41.071 42.059 -0.042 0.000 0.889 86 L HN 0.164 nan 8.230 nan 0.000 0.432 87 H N -0.602 118.459 119.070 -0.016 0.000 2.353 87 H HA -0.018 4.537 4.556 -0.000 0.000 0.300 87 H C 2.140 177.319 175.328 -0.247 0.000 1.090 87 H CA 1.637 57.699 56.048 0.022 0.000 1.327 87 H CB -0.455 29.462 29.762 0.259 0.000 1.383 87 H HN 0.529 nan 8.280 nan 0.000 0.508 88 A N 0.336 122.959 122.820 -0.327 0.000 1.898 88 A HA -0.156 4.163 4.320 -0.000 0.000 0.216 88 A C 1.502 178.675 177.584 -0.684 0.000 1.181 88 A CA 1.674 53.183 52.037 -0.880 0.000 0.620 88 A CB -0.189 18.348 19.000 -0.773 0.000 0.819 88 A HN 0.465 nan 8.150 nan 0.000 0.442 89 H N -2.104 116.845 119.070 -0.201 0.000 2.639 89 H HA 0.185 4.741 4.556 -0.000 0.000 0.267 89 H C 1.784 177.040 175.328 -0.120 0.000 0.958 89 H CA 1.413 57.375 56.048 -0.143 0.000 1.221 89 H CB 0.303 30.012 29.762 -0.087 0.000 1.446 89 H HN 0.466 nan 8.280 nan 0.000 0.512 90 K N 0.976 121.352 120.400 -0.040 0.000 2.274 90 K HA 0.193 4.513 4.320 -0.000 0.000 0.219 90 K C 2.079 178.624 176.600 -0.090 0.000 1.058 90 K CA 0.256 56.510 56.287 -0.056 0.000 0.920 90 K CB -0.284 32.181 32.500 -0.058 0.000 1.124 90 K HN 0.004 nan 8.250 nan 0.000 0.464 91 L N 0.638 121.779 121.223 -0.137 0.000 2.046 91 L HA -0.025 4.315 4.340 -0.000 0.000 0.208 91 L C 0.484 177.328 176.870 -0.043 0.000 1.077 91 L CA 1.142 55.905 54.840 -0.127 0.000 0.747 91 L CB -0.390 41.527 42.059 -0.237 0.000 0.896 91 L HN 0.278 nan 8.230 nan 0.000 0.432 92 R N -0.925 119.528 120.500 -0.077 0.000 3.416 92 R HA -0.136 4.204 4.340 -0.000 0.000 0.263 92 R C -0.558 175.845 176.300 0.172 0.000 1.053 92 R CA 0.060 56.134 56.100 -0.043 0.000 0.705 92 R CB -2.316 27.960 30.300 -0.041 0.000 1.124 92 R HN 0.080 nan 8.270 nan 0.000 0.444 93 V N 1.122 121.122 119.914 0.143 0.000 2.585 93 V HA -0.036 4.084 4.120 -0.000 0.000 0.296 93 V C 1.252 177.453 176.094 0.178 0.000 1.035 93 V CA 0.013 62.205 62.300 -0.180 0.000 1.084 93 V CB 0.891 32.443 31.823 -0.453 0.000 0.953 93 V HN 0.238 nan 8.190 nan 0.000 0.483 94 D N 6.375 126.856 120.400 0.135 0.000 2.455 94 D HA 0.039 4.679 4.640 -0.000 0.000 0.241 94 D C -1.544 174.831 176.300 0.124 0.000 1.138 94 D CA -1.233 52.881 54.000 0.190 0.000 0.877 94 D CB 1.848 42.762 40.800 0.190 0.000 1.187 94 D HN 0.266 nan 8.370 nan 0.000 0.451 95 P HA -0.163 nan 4.420 nan 0.000 0.217 95 P C 1.539 178.935 177.300 0.161 0.000 1.148 95 P CA 0.531 63.694 63.100 0.105 0.000 0.834 95 P CB 0.289 31.903 31.700 -0.143 0.000 0.783 96 V N -0.383 119.566 119.914 0.059 0.000 2.469 96 V HA -0.277 3.843 4.120 -0.000 0.000 0.251 96 V C 1.729 177.807 176.094 -0.027 0.000 1.064 96 V CA 2.153 64.461 62.300 0.013 0.000 1.066 96 V CB -1.469 30.358 31.823 0.007 0.000 0.667 96 V HN 0.185 nan 8.190 nan 0.000 0.461 97 N N -0.251 118.404 118.700 -0.075 0.000 2.381 97 N HA -0.086 4.653 4.740 -0.000 0.000 0.182 97 N C 1.511 176.860 175.510 -0.268 0.000 1.025 97 N CA 1.047 53.975 53.050 -0.203 0.000 0.888 97 N CB -0.302 38.008 38.487 -0.295 0.000 0.965 97 N HN 0.472 nan 8.380 nan 0.000 0.438 98 F N 1.249 121.124 119.950 -0.126 0.000 2.234 98 F HA -0.038 4.489 4.527 -0.000 0.000 0.299 98 F C 1.990 177.724 175.800 -0.109 0.000 1.087 98 F CA 0.902 58.826 58.000 -0.126 0.000 1.340 98 F CB -0.103 38.799 39.000 -0.164 0.000 1.031 98 F HN -0.043 nan 8.300 nan 0.000 0.500 99 K N 0.358 120.782 120.400 0.040 0.000 2.097 99 K HA -0.107 4.213 4.320 -0.000 0.000 0.205 99 K C 1.953 178.510 176.600 -0.072 0.000 1.050 99 K CA 1.200 57.478 56.287 -0.016 0.000 0.938 99 K CB -0.362 32.106 32.500 -0.053 0.000 0.718 99 K HN 0.284 nan 8.250 nan 0.000 0.442 100 L N 0.470 121.578 121.223 -0.192 0.000 2.027 100 L HA -0.167 4.173 4.340 -0.000 0.000 0.206 100 L C 2.394 179.207 176.870 -0.094 0.000 1.074 100 L CA 0.603 55.231 54.840 -0.353 0.000 0.745 100 L CB -0.515 41.216 42.059 -0.547 0.000 0.898 100 L HN 0.145 nan 8.230 nan 0.000 0.433 101 L N -0.594 120.587 121.223 -0.070 0.000 2.141 101 L HA -0.110 4.230 4.340 -0.000 0.000 0.209 101 L C 2.547 179.438 176.870 0.034 0.000 1.094 101 L CA 1.582 56.409 54.840 -0.023 0.000 0.763 101 L CB -0.513 41.511 42.059 -0.058 0.000 0.908 101 L HN 0.065 nan 8.230 nan 0.000 0.437 102 S N -1.207 114.524 115.700 0.051 0.000 2.356 102 S HA -0.268 4.202 4.470 -0.000 0.000 0.223 102 S C 1.943 176.616 174.600 0.121 0.000 1.032 102 S CA 1.474 59.725 58.200 0.085 0.000 1.005 102 S CB -0.546 62.701 63.200 0.078 0.000 0.867 102 S HN 0.766 nan 8.310 nan 0.000 0.449 103 H N 0.527 119.627 119.070 0.051 0.000 2.321 103 H HA -0.062 4.494 4.556 -0.000 0.000 0.300 103 H C 2.098 177.485 175.328 0.099 0.000 1.087 103 H CA 1.812 57.914 56.048 0.090 0.000 1.319 103 H CB -0.749 29.071 29.762 0.097 0.000 1.379 103 H HN 0.372 nan 8.280 nan 0.000 0.501 104 C N 0.086 119.385 119.300 -0.001 0.000 2.432 104 C HA -0.041 4.419 4.460 -0.000 0.000 0.280 104 C C 2.718 177.660 174.990 -0.081 0.000 1.353 104 C CA 0.393 59.373 59.018 -0.063 0.000 1.766 104 C CB -1.111 26.661 27.740 0.053 0.000 1.924 104 C HN 0.534 nan 8.230 nan 0.000 0.509 105 L N -0.070 121.143 121.223 -0.015 0.000 2.072 105 L HA 0.010 4.349 4.340 -0.000 0.000 0.205 105 L C 2.294 179.160 176.870 -0.006 0.000 1.079 105 L CA 1.582 56.445 54.840 0.038 0.000 0.752 105 L CB -1.324 40.809 42.059 0.122 0.000 0.906 105 L HN 0.157 nan 8.230 nan 0.000 0.436 106 L N -1.132 120.077 121.223 -0.023 0.000 2.017 106 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 106 L C 2.568 179.254 176.870 -0.306 0.000 1.073 106 L CA 1.427 56.231 54.840 -0.059 0.000 0.745 106 L CB -0.902 41.190 42.059 0.055 0.000 0.894 106 L HN 0.027 nan 8.230 nan 0.000 0.432 107 V N -1.087 118.622 119.914 -0.342 0.000 2.343 107 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 107 V C 2.432 178.323 176.094 -0.339 0.000 1.051 107 V CA 2.083 64.163 62.300 -0.366 0.000 1.036 107 V CB -0.911 30.711 31.823 -0.335 0.000 0.654 107 V HN 0.491 nan 8.190 nan 0.000 0.451 108 T N 0.322 114.726 114.554 -0.250 0.000 2.708 108 T HA -0.156 4.194 4.350 -0.000 0.000 0.266 108 T C 1.866 176.386 174.700 -0.301 0.000 1.037 108 T CA 1.421 63.394 62.100 -0.211 0.000 1.146 108 T CB -0.309 68.481 68.868 -0.130 0.000 0.865 108 T HN 0.167 nan 8.240 nan 0.000 0.435 109 L N 1.144 122.178 121.223 -0.315 0.000 2.046 109 L HA 0.074 4.414 4.340 -0.000 0.000 0.208 109 L C 2.785 179.334 176.870 -0.535 0.000 1.077 109 L CA 1.498 56.139 54.840 -0.331 0.000 0.747 109 L CB -1.293 40.691 42.059 -0.126 0.000 0.896 109 L HN 0.244 nan 8.230 nan 0.000 0.432 110 A N -0.864 121.401 122.820 -0.924 0.000 1.933 110 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 110 A C 2.416 179.677 177.584 -0.539 0.000 1.175 110 A CA 1.631 52.983 52.037 -1.142 0.000 0.628 110 A CB -0.777 17.444 19.000 -1.298 0.000 0.814 110 A HN 0.381 nan 8.150 nan 0.000 0.444 111 A N -2.020 120.517 122.820 -0.470 0.000 2.066 111 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 111 A C 1.868 179.117 177.584 -0.559 0.000 1.157 111 A CA 1.272 53.036 52.037 -0.454 0.000 0.670 111 A CB -0.555 18.162 19.000 -0.472 0.000 0.804 111 A HN 0.661 nan 8.150 nan 0.000 0.453 112 H N -1.578 117.261 119.070 -0.385 0.000 2.740 112 H HA 0.330 4.886 4.556 -0.000 0.000 0.265 112 H C -0.347 174.858 175.328 -0.205 0.000 0.978 112 H CA 0.257 56.094 56.048 -0.352 0.000 1.198 112 H CB 0.465 29.818 29.762 -0.681 0.000 1.467 112 H HN 0.296 nan 8.280 nan 0.000 0.511 113 L N 3.248 124.417 121.223 -0.090 0.000 2.502 113 L HA 0.224 4.564 4.340 -0.000 0.000 0.247 113 L C -1.681 175.202 176.870 0.023 0.000 1.180 113 L CA -1.377 53.463 54.840 0.000 0.000 0.956 113 L CB 1.758 43.849 42.059 0.053 0.000 1.282 113 L HN -0.078 nan 8.230 nan 0.000 0.470 114 P HA -0.143 nan 4.420 nan 0.000 0.217 114 P C 1.390 178.727 177.300 0.062 0.000 1.151 114 P CA 1.169 64.284 63.100 0.026 0.000 0.828 114 P CB 0.609 32.307 31.700 -0.005 0.000 0.788 115 A N 1.456 124.307 122.820 0.053 0.000 1.898 115 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 115 A C 2.023 179.651 177.584 0.073 0.000 1.181 115 A CA 1.628 53.697 52.037 0.054 0.000 0.620 115 A CB -0.837 18.188 19.000 0.042 0.000 0.819 115 A HN 0.285 nan 8.150 nan 0.000 0.442 116 E N -1.464 118.794 120.200 0.097 0.000 2.474 116 E HA 0.059 4.409 4.350 -0.000 0.000 0.195 116 E C 0.057 176.753 176.600 0.160 0.000 1.039 116 E CA -0.328 56.137 56.400 0.109 0.000 0.881 116 E CB -0.415 29.344 29.700 0.098 0.000 0.970 116 E HN 0.449 nan 8.360 nan 0.000 0.486 117 F N 4.376 124.335 119.950 0.016 0.000 2.669 117 F HA 0.129 4.656 4.527 -0.000 0.000 0.353 117 F C 0.364 176.188 175.800 0.039 0.000 1.192 117 F CA -0.451 57.557 58.000 0.015 0.000 1.317 117 F CB -0.391 38.589 39.000 -0.033 0.000 1.652 117 F HN -0.177 nan 8.300 nan 0.000 0.608 118 T N 0.412 114.923 114.554 -0.070 0.000 2.816 118 T HA 0.269 4.619 4.350 -0.000 0.000 0.282 118 T C -1.583 173.018 174.700 -0.165 0.000 0.993 118 T CA -1.572 60.483 62.100 -0.074 0.000 0.994 118 T CB 1.151 70.002 68.868 -0.029 0.000 1.025 118 T HN 0.078 nan 8.240 nan 0.000 0.529 119 P HA -0.031 nan 4.420 nan 0.000 0.216 119 P C 1.624 178.855 177.300 -0.115 0.000 1.150 119 P CA 1.505 64.544 63.100 -0.102 0.000 0.837 119 P CB -0.294 31.368 31.700 -0.063 0.000 0.786 120 A N -0.779 121.994 122.820 -0.080 0.000 1.898 120 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 120 A C 2.306 179.858 177.584 -0.053 0.000 1.181 120 A CA 1.632 53.634 52.037 -0.059 0.000 0.620 120 A CB -1.612 17.366 19.000 -0.036 0.000 0.819 120 A HN 0.017 nan 8.150 nan 0.000 0.442 121 V N -0.355 119.520 119.914 -0.065 0.000 2.427 121 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 121 V C 2.393 178.453 176.094 -0.058 0.000 1.051 121 V CA 2.224 64.500 62.300 -0.040 0.000 1.048 121 V CB -1.083 30.730 31.823 -0.018 0.000 0.666 121 V HN 0.849 nan 8.190 nan 0.000 0.456 122 H N 0.223 119.056 119.070 -0.394 0.000 2.352 122 H HA -0.178 4.378 4.556 -0.000 0.000 0.299 122 H C 2.243 177.483 175.328 -0.147 0.000 1.097 122 H CA 1.410 57.154 56.048 -0.506 0.000 1.311 122 H CB 0.127 29.423 29.762 -0.776 0.000 1.377 122 H HN 0.427 nan 8.280 nan 0.000 0.504 123 A N -0.034 122.760 122.820 -0.044 0.000 1.930 123 A HA -0.125 4.194 4.320 -0.000 0.000 0.217 123 A C 2.556 180.162 177.584 0.035 0.000 1.175 123 A CA 1.508 53.516 52.037 -0.048 0.000 0.627 123 A CB -0.563 18.385 19.000 -0.087 0.000 0.815 123 A HN 0.474 nan 8.150 nan 0.000 0.443 124 S N 0.006 115.730 115.700 0.041 0.000 2.368 124 S HA -0.067 4.403 4.470 -0.000 0.000 0.224 124 S C 1.816 176.497 174.600 0.136 0.000 1.029 124 S CA 1.346 59.586 58.200 0.067 0.000 0.988 124 S CB -0.442 62.781 63.200 0.038 0.000 0.838 124 S HN 0.505 nan 8.310 nan 0.000 0.462 125 L N 1.110 122.434 121.223 0.169 0.000 2.083 125 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 125 L C 2.345 179.389 176.870 0.290 0.000 1.083 125 L CA 1.366 56.364 54.840 0.263 0.000 0.752 125 L CB -0.521 41.723 42.059 0.308 0.000 0.899 125 L HN 0.275 nan 8.230 nan 0.000 0.433 126 D N 0.039 120.584 120.400 0.243 0.000 2.144 126 D HA -0.170 4.470 4.640 -0.000 0.000 0.200 126 D C 2.176 178.554 176.300 0.129 0.000 0.978 126 D CA 1.219 55.339 54.000 0.200 0.000 0.833 126 D CB 0.214 41.127 40.800 0.189 0.000 0.961 126 D HN 0.110 nan 8.370 nan 0.000 0.470 127 K N -0.769 119.703 120.400 0.119 0.000 2.057 127 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 127 K C 2.029 178.684 176.600 0.092 0.000 1.050 127 K CA 0.817 57.152 56.287 0.080 0.000 0.935 127 K CB -0.328 32.214 32.500 0.071 0.000 0.715 127 K HN 0.174 nan 8.250 nan 0.000 0.439 128 F N 2.116 122.068 119.950 0.002 0.000 2.069 128 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 128 F C 1.748 177.526 175.800 -0.035 0.000 1.113 128 F CA 1.444 59.429 58.000 -0.026 0.000 1.214 128 F CB -0.352 38.629 39.000 -0.033 0.000 0.978 128 F HN -0.112 nan 8.300 nan 0.000 0.474 129 L N -0.118 121.029 121.223 -0.127 0.000 2.131 129 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 129 L C 2.729 179.486 176.870 -0.188 0.000 1.092 129 L CA 1.017 55.725 54.840 -0.219 0.000 0.759 129 L CB -1.142 40.923 42.059 0.010 0.000 0.903 129 L HN 0.300 nan 8.230 nan 0.000 0.435 130 A N -0.750 122.005 122.820 -0.108 0.000 1.929 130 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 130 A C 2.504 179.990 177.584 -0.165 0.000 1.176 130 A CA 1.752 53.727 52.037 -0.103 0.000 0.628 130 A CB -0.394 18.576 19.000 -0.050 0.000 0.816 130 A HN 0.350 nan 8.150 nan 0.000 0.444 131 S N -0.246 115.340 115.700 -0.190 0.000 2.355 131 S HA -0.125 4.345 4.470 -0.000 0.000 0.222 131 S C 1.906 176.338 174.600 -0.280 0.000 1.031 131 S CA 1.410 59.489 58.200 -0.201 0.000 0.993 131 S CB -0.503 62.600 63.200 -0.160 0.000 0.859 131 S HN 0.337 nan 8.310 nan 0.000 0.453 132 V N 2.007 121.671 119.914 -0.416 0.000 2.332 132 V HA -0.190 3.929 4.120 -0.000 0.000 0.248 132 V C 2.432 178.323 176.094 -0.339 0.000 1.055 132 V CA 2.023 64.076 62.300 -0.410 0.000 1.038 132 V CB -0.994 30.506 31.823 -0.538 0.000 0.651 132 V HN 0.436 nan 8.190 nan 0.000 0.450 133 S N -0.467 115.042 115.700 -0.319 0.000 2.368 133 S HA -0.204 4.266 4.470 -0.000 0.000 0.225 133 S C 2.066 176.364 174.600 -0.503 0.000 1.030 133 S CA 1.897 59.845 58.200 -0.419 0.000 0.999 133 S CB -0.460 62.592 63.200 -0.246 0.000 0.844 133 S HN 0.680 nan 8.310 nan 0.000 0.459 134 T N 2.142 116.494 114.554 -0.336 0.000 2.746 134 T HA -0.050 4.300 4.350 -0.000 0.000 0.267 134 T C 1.938 176.474 174.700 -0.275 0.000 1.039 134 T CA 1.185 63.114 62.100 -0.285 0.000 1.142 134 T CB -0.374 68.380 68.868 -0.191 0.000 0.866 134 T HN 0.194 nan 8.240 nan 0.000 0.444 135 V N 1.523 121.286 119.914 -0.251 0.000 2.358 135 V HA -0.064 4.056 4.120 -0.000 0.000 0.246 135 V C 2.428 178.390 176.094 -0.221 0.000 1.047 135 V CA 1.336 63.518 62.300 -0.198 0.000 1.035 135 V CB -0.623 31.100 31.823 -0.167 0.000 0.658 135 V HN 0.458 nan 8.190 nan 0.000 0.452 136 L N 0.691 121.717 121.223 -0.328 0.000 2.275 136 L HA -0.097 4.243 4.340 -0.000 0.000 0.215 136 L C 2.277 178.944 176.870 -0.339 0.000 1.119 136 L CA 1.845 56.475 54.840 -0.351 0.000 0.790 136 L CB -0.773 40.975 42.059 -0.519 0.000 0.919 136 L HN 0.591 nan 8.230 nan 0.000 0.443 137 T N -5.398 108.854 114.554 -0.504 0.000 3.054 137 T HA 0.032 4.382 4.350 -0.000 0.000 0.255 137 T C 1.749 176.333 174.700 -0.194 0.000 1.035 137 T CA 0.397 62.171 62.100 -0.543 0.000 0.941 137 T CB 0.136 68.448 68.868 -0.926 0.000 1.026 137 T HN 0.298 nan 8.240 nan 0.000 0.533 138 S N 2.029 117.654 115.700 -0.126 0.000 2.447 138 S HA 0.001 4.470 4.470 -0.000 0.000 0.233 138 S C 1.552 176.161 174.600 0.015 0.000 1.006 138 S CA 0.383 58.546 58.200 -0.062 0.000 0.957 138 S CB -0.446 62.709 63.200 -0.075 0.000 0.773 138 S HN 0.575 nan 8.310 nan 0.000 0.507 139 K N -0.546 119.889 120.400 0.058 0.000 2.399 139 K HA 0.280 4.600 4.320 -0.000 0.000 0.204 139 K C 0.431 177.069 176.600 0.064 0.000 1.023 139 K CA -0.252 56.062 56.287 0.044 0.000 1.127 139 K CB 0.005 32.484 32.500 -0.035 0.000 0.856 139 K HN 0.234 nan 8.250 nan 0.000 0.514 140 Y N 2.021 122.273 120.300 -0.080 0.000 2.207 140 Y HA -0.198 4.352 4.550 -0.000 0.000 0.287 140 Y C 1.121 177.029 175.900 0.014 0.000 1.156 140 Y CA 1.097 59.171 58.100 -0.043 0.000 1.182 140 Y CB 0.104 38.543 38.460 -0.035 0.000 0.979 140 Y HN 0.128 nan 8.280 nan 0.000 0.521 141 R N 0.000 120.596 120.500 0.161 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 141 R CA 0.000 56.163 56.100 0.106 0.000 0.921 141 R CB 0.000 30.359 30.300 0.098 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535