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 3eu1_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKSNV KAAWGKVGGN AGAYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGE KVAAALTKAV GHLDDLPGTL SDLSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHSLLVTLA CHLPNDFTPA VHASLDKFLA NVSTVLTSKY R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.094 176.094 -0.001 0.000 1.182 1 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 1 V CB 0.000 31.820 31.823 -0.006 0.000 1.184 2 L N -0.958 120.268 121.223 0.005 0.000 3.317 2 L HA 0.702 5.022 4.340 -0.033 0.000 0.224 2 L C 0.742 177.615 176.870 0.005 0.000 1.944 2 L CA 0.606 55.453 54.840 0.011 0.000 1.937 2 L CB 1.449 43.524 42.059 0.025 0.000 1.936 2 L HN 0.354 nan 8.230 nan 0.000 0.556 3 S N -1.371 114.333 115.700 0.006 0.000 4.143 3 S HA 0.722 5.172 4.470 -0.033 0.000 0.215 3 S C 0.001 174.601 174.600 0.001 0.000 1.163 3 S CA 0.429 58.630 58.200 0.002 0.000 1.458 3 S CB 1.170 64.370 63.200 -0.001 0.000 1.636 3 S HN 0.647 nan 8.310 nan 0.000 0.716 4 A N -0.190 122.629 122.820 -0.002 0.000 1.806 4 A HA 0.808 5.108 4.320 -0.033 0.000 0.193 4 A C 1.981 179.562 177.584 -0.005 0.000 1.883 4 A CA 1.137 53.172 52.037 -0.003 0.000 1.434 4 A CB -1.134 17.864 19.000 -0.003 0.000 1.505 4 A HN 1.368 nan 8.150 nan 0.000 0.364 5 A N 0.964 123.781 122.820 -0.004 0.000 1.859 5 A HA -0.206 4.094 4.320 -0.033 0.000 0.217 5 A C 1.710 179.290 177.584 -0.006 0.000 1.198 5 A CA 2.267 54.302 52.037 -0.004 0.000 0.629 5 A CB -0.839 18.158 19.000 -0.004 0.000 0.830 5 A HN 0.426 nan 8.150 nan 0.000 0.446 6 D N -0.273 120.124 120.400 -0.005 0.000 2.177 6 D HA -0.196 4.424 4.640 -0.033 0.000 0.189 6 D C 1.977 178.266 176.300 -0.017 0.000 1.002 6 D CA 1.921 55.918 54.000 -0.004 0.000 0.845 6 D CB -0.371 40.432 40.800 0.006 0.000 0.960 6 D HN 0.543 nan 8.370 nan 0.000 0.447 7 K N 0.350 120.739 120.400 -0.018 0.000 2.044 7 K HA -0.131 4.169 4.320 -0.033 0.000 0.210 7 K C 2.214 178.789 176.600 -0.042 0.000 1.049 7 K CA 1.421 57.685 56.287 -0.038 0.000 0.927 7 K CB -0.397 32.089 32.500 -0.023 0.000 0.713 7 K HN 0.006 nan 8.250 nan 0.000 0.443 8 S N 0.755 116.442 115.700 -0.022 0.000 2.440 8 S HA -0.152 4.298 4.470 -0.033 0.000 0.238 8 S C 1.432 176.028 174.600 -0.007 0.000 1.010 8 S CA 1.411 59.604 58.200 -0.013 0.000 0.972 8 S CB -0.314 62.883 63.200 -0.006 0.000 0.774 8 S HN 0.307 nan 8.310 nan 0.000 0.501 9 N N 0.032 118.725 118.700 -0.012 0.000 2.240 9 N HA -0.012 4.708 4.740 -0.033 0.000 0.187 9 N C 1.741 177.249 175.510 -0.003 0.000 1.042 9 N CA 1.204 54.255 53.050 0.002 0.000 0.861 9 N CB -0.306 38.182 38.487 0.002 0.000 1.026 9 N HN 0.180 nan 8.380 nan 0.000 0.441 10 V N 2.701 122.578 119.914 -0.062 0.000 2.236 10 V HA -0.386 3.714 4.120 -0.033 0.000 0.255 10 V C 2.425 178.476 176.094 -0.071 0.000 1.068 10 V CA 1.979 64.177 62.300 -0.171 0.000 1.044 10 V CB -0.815 30.753 31.823 -0.425 0.000 0.653 10 V HN 0.404 nan 8.190 nan 0.000 0.448 11 K N 0.367 120.733 120.400 -0.058 0.000 1.975 11 K HA -0.294 4.006 4.320 -0.033 0.000 0.225 11 K C 2.260 178.904 176.600 0.074 0.000 1.050 11 K CA 2.198 58.492 56.287 0.012 0.000 0.992 11 K CB -0.649 31.846 32.500 -0.009 0.000 0.738 11 K HN 0.383 nan 8.250 nan 0.000 0.446 12 A N 1.108 123.957 122.820 0.048 0.000 1.881 12 A HA -0.262 4.038 4.320 -0.033 0.000 0.219 12 A C 2.456 180.092 177.584 0.087 0.000 1.215 12 A CA 3.072 55.141 52.037 0.054 0.000 0.648 12 A CB -1.395 17.630 19.000 0.041 0.000 0.832 12 A HN 0.682 nan 8.150 nan 0.000 0.455 13 A N -2.085 120.806 122.820 0.119 0.000 1.915 13 A HA -0.276 4.024 4.320 -0.033 0.000 0.220 13 A C 2.154 179.871 177.584 0.222 0.000 1.198 13 A CA 1.712 53.857 52.037 0.180 0.000 0.647 13 A CB -0.983 18.149 19.000 0.220 0.000 0.825 13 A HN 0.891 nan 8.150 nan 0.000 0.456 14 W N 0.085 121.382 121.300 -0.005 0.000 2.905 14 W HA 0.069 4.672 4.660 -0.094 0.000 0.251 14 W C 1.860 178.365 176.519 -0.023 0.000 1.305 14 W CA 0.684 58.019 57.345 -0.017 0.000 1.465 14 W CB 0.078 29.491 29.460 -0.077 0.000 1.122 14 W HN 0.417 nan 8.180 nan 0.000 0.659 15 G N 0.537 109.365 108.800 0.046 0.000 2.426 15 G HA2 -0.182 3.758 3.960 -0.033 0.000 0.214 15 G HA3 -0.182 3.758 3.960 -0.033 0.000 0.214 15 G C 1.431 176.289 174.900 -0.070 0.000 1.156 15 G CA 0.299 45.376 45.100 -0.038 0.000 0.802 15 G HN 0.126 nan 8.290 nan 0.000 0.534 16 K N 0.218 120.606 120.400 -0.021 0.000 2.486 16 K HA 0.185 4.485 4.320 -0.033 0.000 0.194 16 K C 2.169 178.746 176.600 -0.039 0.000 1.033 16 K CA -0.073 56.206 56.287 -0.014 0.000 1.004 16 K CB 0.390 32.914 32.500 0.040 0.000 0.798 16 K HN 0.190 nan 8.250 nan 0.000 0.495 17 V N 0.539 120.386 119.914 -0.111 0.000 2.273 17 V HA -0.053 4.047 4.120 -0.033 0.000 0.242 17 V C 1.594 177.428 176.094 -0.433 0.000 1.035 17 V CA 1.655 63.793 62.300 -0.271 0.000 1.013 17 V CB -0.848 30.659 31.823 -0.527 0.000 0.652 17 V HN 0.635 nan 8.190 nan 0.000 0.452 18 G N 0.368 108.887 108.800 -0.469 0.000 2.583 18 G HA2 -0.302 3.638 3.960 -0.033 0.000 0.292 18 G HA3 -0.302 3.638 3.960 -0.033 0.000 0.292 18 G C 0.935 175.599 174.900 -0.393 0.000 1.203 18 G CA 0.248 45.132 45.100 -0.360 0.000 0.987 18 G HN 1.215 nan 8.290 nan 0.000 0.554 19 G N 0.299 108.928 108.800 -0.285 0.000 3.135 19 G HA2 0.191 4.131 3.960 -0.033 0.000 0.208 19 G HA3 0.191 4.131 3.960 -0.033 0.000 0.208 19 G C 1.135 175.822 174.900 -0.356 0.000 1.212 19 G CA 1.298 46.238 45.100 -0.266 0.000 0.928 19 G HN 0.531 nan 8.290 nan 0.000 0.500 20 N N 0.504 118.879 118.700 -0.541 0.000 2.499 20 N HA 0.079 4.799 4.740 -0.033 0.000 0.182 20 N C 2.528 177.526 175.510 -0.854 0.000 1.034 20 N CA 0.738 53.290 53.050 -0.831 0.000 0.882 20 N CB -0.313 37.393 38.487 -1.302 0.000 1.125 20 N HN 0.190 nan 8.380 nan 0.000 0.436 21 A N 0.989 123.357 122.820 -0.753 0.000 1.792 21 A HA -0.331 3.969 4.320 -0.033 0.000 0.277 21 A C 2.240 179.736 177.584 -0.147 0.000 2.778 21 A CA 2.877 54.649 52.037 -0.441 0.000 0.839 21 A CB -1.738 16.980 19.000 -0.471 0.000 0.828 21 A HN 0.409 nan 8.150 nan 0.000 0.533 22 G N -1.715 106.996 108.800 -0.149 0.000 2.446 22 G HA2 0.022 3.962 3.960 -0.033 0.000 0.217 22 G HA3 0.022 3.962 3.960 -0.033 0.000 0.217 22 G C 1.702 176.589 174.900 -0.021 0.000 1.168 22 G CA 1.786 46.856 45.100 -0.049 0.000 0.771 22 G HN 1.428 nan 8.290 nan 0.000 0.551 23 A N -1.072 121.698 122.820 -0.084 0.000 2.168 23 A HA 0.245 4.545 4.320 -0.033 0.000 0.215 23 A C 2.062 179.757 177.584 0.185 0.000 1.152 23 A CA 0.970 53.005 52.037 -0.003 0.000 0.716 23 A CB -0.256 18.699 19.000 -0.076 0.000 0.794 23 A HN 0.387 nan 8.150 nan 0.000 0.465 24 Y N -0.860 119.404 120.300 -0.060 0.000 2.353 24 Y HA 0.169 4.692 4.550 -0.045 0.000 0.294 24 Y C 2.682 178.605 175.900 0.038 0.000 1.135 24 Y CA -0.005 58.083 58.100 -0.020 0.000 1.176 24 Y CB -1.302 37.133 38.460 -0.042 0.000 1.124 24 Y HN 0.272 nan 8.280 nan 0.000 0.537 25 G N 0.521 109.457 108.800 0.225 0.000 2.513 25 G HA2 -0.323 3.617 3.960 -0.033 0.000 0.219 25 G HA3 -0.323 3.617 3.960 -0.033 0.000 0.219 25 G C 1.962 176.922 174.900 0.101 0.000 1.160 25 G CA 1.887 47.078 45.100 0.152 0.000 0.767 25 G HN 0.444 nan 8.290 nan 0.000 0.571 26 A N 0.823 123.702 122.820 0.098 0.000 1.873 26 A HA -0.294 4.006 4.320 -0.033 0.000 0.219 26 A C 2.166 179.795 177.584 0.074 0.000 1.269 26 A CA 2.548 54.632 52.037 0.080 0.000 0.671 26 A CB -1.010 18.027 19.000 0.061 0.000 0.842 26 A HN 0.504 nan 8.150 nan 0.000 0.460 27 E N -0.576 119.677 120.200 0.088 0.000 2.049 27 E HA -0.178 4.152 4.350 -0.033 0.000 0.198 27 E C 2.220 178.845 176.600 0.042 0.000 1.007 27 E CA 1.308 57.752 56.400 0.075 0.000 0.809 27 E CB -0.389 29.361 29.700 0.085 0.000 0.749 27 E HN 0.574 nan 8.360 nan 0.000 0.450 28 A N 1.583 124.426 122.820 0.038 0.000 1.901 28 A HA -0.319 3.981 4.320 -0.033 0.000 0.227 28 A C 2.221 179.773 177.584 -0.054 0.000 1.551 28 A CA 2.695 54.731 52.037 -0.002 0.000 0.769 28 A CB -1.488 17.526 19.000 0.023 0.000 0.845 28 A HN 0.394 nan 8.150 nan 0.000 0.481 29 L N -1.326 119.852 121.223 -0.076 0.000 2.021 29 L HA -0.289 4.031 4.340 -0.033 0.000 0.215 29 L C 2.694 179.514 176.870 -0.083 0.000 1.074 29 L CA 2.269 56.979 54.840 -0.217 0.000 0.760 29 L CB -0.937 41.086 42.059 -0.061 0.000 0.889 29 L HN 0.709 nan 8.230 nan 0.000 0.433 30 E N 0.558 120.819 120.200 0.102 0.000 2.058 30 E HA -0.241 4.089 4.350 -0.033 0.000 0.194 30 E C 2.411 179.082 176.600 0.118 0.000 0.997 30 E CA 1.358 57.867 56.400 0.183 0.000 0.801 30 E CB 0.063 29.850 29.700 0.145 0.000 0.746 30 E HN 0.367 nan 8.360 nan 0.000 0.450 31 R N 0.037 120.562 120.500 0.041 0.000 2.080 31 R HA -0.180 4.140 4.340 -0.033 0.000 0.236 31 R C 2.616 178.921 176.300 0.009 0.000 1.137 31 R CA 1.769 57.873 56.100 0.008 0.000 0.943 31 R CB -0.562 29.724 30.300 -0.023 0.000 0.846 31 R HN 0.363 nan 8.270 nan 0.000 0.431 32 M N 0.441 120.018 119.600 -0.038 0.000 2.180 32 M HA -0.242 4.218 4.480 -0.033 0.000 0.260 32 M C 1.865 178.166 176.300 0.002 0.000 1.071 32 M CA 2.047 57.326 55.300 -0.035 0.000 1.096 32 M CB -0.235 32.150 32.600 -0.358 0.000 1.276 32 M HN 0.006 nan 8.290 nan 0.000 0.426 33 F N 0.506 120.499 119.950 0.072 0.000 2.126 33 F HA -0.218 4.283 4.527 -0.043 0.000 0.299 33 F C 2.227 178.054 175.800 0.045 0.000 1.096 33 F CA 1.370 59.406 58.000 0.060 0.000 1.255 33 F CB -0.969 38.036 39.000 0.007 0.000 0.997 33 F HN 0.193 nan 8.300 nan 0.000 0.479 34 L N -1.152 120.187 121.223 0.193 0.000 2.201 34 L HA -0.163 4.157 4.340 -0.033 0.000 0.212 34 L C 2.192 179.046 176.870 -0.028 0.000 1.105 34 L CA 1.089 55.980 54.840 0.084 0.000 0.775 34 L CB -0.537 41.562 42.059 0.066 0.000 0.913 34 L HN 0.136 nan 8.230 nan 0.000 0.440 35 S N -0.941 114.682 115.700 -0.128 0.000 2.441 35 S HA 0.089 4.539 4.470 -0.033 0.000 0.224 35 S C 0.503 174.757 174.600 -0.578 0.000 1.043 35 S CA 0.423 58.355 58.200 -0.445 0.000 0.948 35 S CB 0.151 62.926 63.200 -0.709 0.000 0.810 35 S HN 0.216 nan 8.310 nan 0.000 0.504 36 F N 1.010 120.985 119.950 0.041 0.000 2.542 36 F HA 0.415 4.920 4.527 -0.036 0.000 0.323 36 F C -2.222 173.620 175.800 0.069 0.000 1.411 36 F CA -2.381 55.641 58.000 0.036 0.000 1.124 36 F CB 0.578 39.579 39.000 0.002 0.000 1.331 36 F HN -0.032 nan 8.300 nan 0.000 0.560 37 P HA -0.273 nan 4.420 nan 0.000 0.219 37 P C 1.854 179.300 177.300 0.244 0.000 1.153 37 P CA 2.265 65.484 63.100 0.198 0.000 0.865 37 P CB -0.162 31.617 31.700 0.130 0.000 0.788 38 T N -4.455 110.226 114.554 0.212 0.000 3.118 38 T HA -0.108 4.222 4.350 -0.033 0.000 0.269 38 T C 1.188 176.038 174.700 0.250 0.000 1.166 38 T CA 1.532 63.752 62.100 0.201 0.000 1.073 38 T CB -1.566 67.392 68.868 0.149 0.000 0.884 38 T HN 0.245 nan 8.240 nan 0.000 0.550 39 T N -0.955 113.770 114.554 0.286 0.000 3.148 39 T HA 0.229 4.559 4.350 -0.033 0.000 0.253 39 T C 1.458 176.606 174.700 0.746 0.000 1.134 39 T CA -0.078 62.227 62.100 0.343 0.000 1.051 39 T CB -0.168 68.749 68.868 0.081 0.000 0.959 39 T HN 0.484 nan 8.240 nan 0.000 0.525 40 K N 1.320 122.066 120.400 0.577 0.000 2.356 40 K HA 0.039 4.339 4.320 -0.033 0.000 0.195 40 K C 2.533 179.330 176.600 0.328 0.000 1.037 40 K CA 1.031 57.542 56.287 0.374 0.000 1.014 40 K CB -0.070 32.524 32.500 0.157 0.000 0.815 40 K HN 0.533 nan 8.250 nan 0.000 0.507 41 T N -1.647 113.101 114.554 0.323 0.000 2.995 41 T HA -0.127 4.203 4.350 -0.033 0.000 0.269 41 T C 1.643 176.404 174.700 0.102 0.000 1.091 41 T CA 0.757 62.966 62.100 0.182 0.000 1.128 41 T CB -0.385 68.555 68.868 0.121 0.000 0.891 41 T HN 0.198 nan 8.240 nan 0.000 0.492 42 Y N 0.615 120.970 120.300 0.091 0.000 2.616 42 Y HA 0.300 4.828 4.550 -0.036 0.000 0.296 42 Y C 0.144 175.714 175.900 -0.550 0.000 1.154 42 Y CA -0.117 57.859 58.100 -0.206 0.000 1.325 42 Y CB -0.077 38.239 38.460 -0.241 0.000 1.007 42 Y HN 0.255 nan 8.280 nan 0.000 0.542 43 F N -0.320 119.755 119.950 0.209 0.000 2.660 43 F HA 0.326 4.821 4.527 -0.054 0.000 0.352 43 F C -2.219 173.764 175.800 0.304 0.000 1.257 43 F CA -2.158 56.016 58.000 0.290 0.000 1.200 43 F CB 0.971 39.837 39.000 -0.223 0.000 1.473 43 F HN -0.156 nan 8.300 nan 0.000 0.561 44 P HA -0.070 nan 4.420 nan 0.000 0.230 44 P C 1.246 178.708 177.300 0.270 0.000 1.168 44 P CA 1.108 64.308 63.100 0.167 0.000 0.793 44 P CB -0.092 31.600 31.700 -0.014 0.000 0.851 45 H N -1.310 117.872 119.070 0.186 0.000 2.457 45 H HA 0.050 4.589 4.556 -0.028 0.000 0.294 45 H C 0.512 175.927 175.328 0.144 0.000 1.064 45 H CA -0.615 55.518 56.048 0.142 0.000 1.330 45 H CB -2.029 27.805 29.762 0.121 0.000 1.395 45 H HN 0.114 nan 8.280 nan 0.000 0.541 46 F N 1.890 121.961 119.950 0.201 0.000 2.443 46 F HA 0.108 4.606 4.527 -0.047 0.000 0.353 46 F C 0.818 176.593 175.800 -0.041 0.000 1.101 46 F CA -0.908 57.079 58.000 -0.022 0.000 1.226 46 F CB 0.630 39.562 39.000 -0.114 0.000 1.140 46 F HN 0.026 nan 8.300 nan 0.000 0.557 47 D N 3.863 124.268 120.400 0.008 0.000 2.383 47 D HA 0.139 4.759 4.640 -0.033 0.000 0.252 47 D C 0.011 176.329 176.300 0.029 0.000 1.166 47 D CA 0.375 54.376 54.000 0.001 0.000 0.879 47 D CB 0.696 41.468 40.800 -0.047 0.000 1.164 47 D HN 0.460 nan 8.370 nan 0.000 0.462 48 L N 2.307 123.530 121.223 -0.001 0.000 3.122 48 L HA 0.173 4.493 4.340 -0.033 0.000 0.274 48 L C 0.458 177.329 176.870 0.002 0.000 1.222 48 L CA -0.384 54.428 54.840 -0.047 0.000 1.028 48 L CB 0.249 42.217 42.059 -0.152 0.000 1.386 48 L HN 0.230 nan 8.230 nan 0.000 0.578 49 S N -1.718 113.997 115.700 0.024 0.000 2.564 49 S HA 0.144 4.594 4.470 -0.033 0.000 0.278 49 S C 0.095 174.746 174.600 0.086 0.000 1.333 49 S CA -0.494 57.741 58.200 0.058 0.000 1.048 49 S CB 0.433 63.662 63.200 0.049 0.000 0.900 49 S HN 0.293 nan 8.310 nan 0.000 0.505 50 H N 1.414 120.501 119.070 0.028 0.000 3.198 50 H HA 0.187 4.726 4.556 -0.027 0.000 0.296 50 H C 1.641 176.989 175.328 0.033 0.000 0.935 50 H CA 2.210 58.279 56.048 0.035 0.000 1.365 50 H CB -0.462 29.318 29.762 0.030 0.000 1.267 50 H HN 1.100 nan 8.280 nan 0.000 0.572 51 G N 2.546 111.162 108.800 -0.307 0.000 2.454 51 G HA2 -0.376 3.564 3.960 -0.033 0.000 0.225 51 G HA3 -0.376 3.564 3.960 -0.033 0.000 0.225 51 G C 0.524 175.380 174.900 -0.074 0.000 1.138 51 G CA 0.601 45.577 45.100 -0.207 0.000 0.667 51 G HN 1.564 nan 8.290 nan 0.000 0.512 52 S N 0.810 116.489 115.700 -0.034 0.000 4.351 52 S HA 0.129 4.579 4.470 -0.033 0.000 0.500 52 S C 1.598 176.180 174.600 -0.030 0.000 0.804 52 S CA 1.068 59.252 58.200 -0.027 0.000 1.494 52 S CB -0.177 63.012 63.200 -0.018 0.000 1.334 52 S HN 2.141 nan 8.310 nan 0.000 0.490 53 A N 2.792 125.590 122.820 -0.036 0.000 2.298 53 A HA -0.196 4.104 4.320 -0.033 0.000 0.215 53 A C 2.188 179.748 177.584 -0.040 0.000 1.193 53 A CA 1.676 53.697 52.037 -0.027 0.000 0.697 53 A CB -0.509 18.474 19.000 -0.028 0.000 0.774 53 A HN 0.912 nan 8.150 nan 0.000 0.492 54 Q N -1.175 118.568 119.800 -0.096 0.000 2.033 54 Q HA -0.062 4.258 4.340 -0.033 0.000 0.196 54 Q C 2.161 178.205 176.000 0.075 0.000 0.970 54 Q CA 1.306 56.964 55.803 -0.241 0.000 0.828 54 Q CB -0.289 28.095 28.738 -0.590 0.000 0.895 54 Q HN 0.482 nan 8.270 nan 0.000 0.440 55 V N 1.776 121.817 119.914 0.211 0.000 2.219 55 V HA -0.358 3.743 4.120 -0.033 0.000 0.248 55 V C 2.161 178.392 176.094 0.228 0.000 1.053 55 V CA 2.095 64.580 62.300 0.308 0.000 1.009 55 V CB -0.502 31.416 31.823 0.158 0.000 0.636 55 V HN 0.351 nan 8.190 nan 0.000 0.445 56 K N -0.047 120.419 120.400 0.110 0.000 2.034 56 K HA -0.201 4.099 4.320 -0.033 0.000 0.214 56 K C 2.067 178.730 176.600 0.105 0.000 1.051 56 K CA 1.752 58.083 56.287 0.074 0.000 0.931 56 K CB -0.814 31.699 32.500 0.022 0.000 0.715 56 K HN 0.590 nan 8.250 nan 0.000 0.446 57 G N -0.326 108.544 108.800 0.116 0.000 2.625 57 G HA2 -0.233 3.707 3.960 -0.033 0.000 0.214 57 G HA3 -0.233 3.707 3.960 -0.033 0.000 0.214 57 G C 1.098 176.138 174.900 0.234 0.000 1.132 57 G CA 0.746 45.924 45.100 0.130 0.000 0.782 57 G HN 0.312 nan 8.290 nan 0.000 0.538 58 H N 0.108 119.277 119.070 0.164 0.000 2.406 58 H HA 0.147 4.808 4.556 0.176 0.000 0.304 58 H C 2.691 178.114 175.328 0.158 0.000 1.042 58 H CA 1.122 57.295 56.048 0.208 0.000 1.360 58 H CB -0.424 29.529 29.762 0.320 0.000 1.448 58 H HN 0.130 nan 8.280 nan 0.000 0.553 59 G N 0.710 109.581 108.800 0.118 0.000 2.532 59 G HA2 -0.278 3.662 3.960 -0.033 0.000 0.222 59 G HA3 -0.278 3.662 3.960 -0.033 0.000 0.222 59 G C 1.450 176.372 174.900 0.037 0.000 1.102 59 G CA 1.050 46.179 45.100 0.049 0.000 0.742 59 G HN 0.479 nan 8.290 nan 0.000 0.577 60 E N 0.145 120.373 120.200 0.047 0.000 2.008 60 E HA -0.042 4.288 4.350 -0.033 0.000 0.191 60 E C 2.460 179.093 176.600 0.055 0.000 0.986 60 E CA 0.813 57.244 56.400 0.052 0.000 0.807 60 E CB -0.085 29.650 29.700 0.058 0.000 0.766 60 E HN 0.318 nan 8.360 nan 0.000 0.450 61 K N 0.570 120.996 120.400 0.042 0.000 2.362 61 K HA -0.061 4.239 4.320 -0.033 0.000 0.200 61 K C 2.006 178.624 176.600 0.031 0.000 1.046 61 K CA 0.333 56.654 56.287 0.056 0.000 0.952 61 K CB 0.141 32.697 32.500 0.095 0.000 0.753 61 K HN -0.039 nan 8.250 nan 0.000 0.466 62 V N 1.056 120.942 119.914 -0.046 0.000 2.270 62 V HA -0.249 3.851 4.120 -0.033 0.000 0.245 62 V C 2.304 178.467 176.094 0.116 0.000 1.043 62 V CA 2.150 64.451 62.300 0.001 0.000 1.014 62 V CB -0.639 31.153 31.823 -0.052 0.000 0.645 62 V HN 0.353 nan 8.190 nan 0.000 0.447 63 A N -0.093 122.825 122.820 0.163 0.000 1.930 63 A HA -0.048 4.252 4.320 -0.033 0.000 0.217 63 A C 2.385 180.146 177.584 0.294 0.000 1.175 63 A CA 1.945 54.169 52.037 0.312 0.000 0.627 63 A CB -0.724 18.410 19.000 0.223 0.000 0.815 63 A HN 0.564 nan 8.150 nan 0.000 0.443 64 A N -0.075 122.848 122.820 0.172 0.000 1.930 64 A HA 0.197 4.497 4.320 -0.033 0.000 0.217 64 A C 2.489 180.170 177.584 0.163 0.000 1.175 64 A CA 1.922 54.051 52.037 0.154 0.000 0.627 64 A CB -0.979 18.084 19.000 0.106 0.000 0.815 64 A HN 0.994 nan 8.150 nan 0.000 0.443 65 A N -0.064 122.839 122.820 0.139 0.000 1.865 65 A HA -0.109 4.191 4.320 -0.033 0.000 0.217 65 A C 2.205 179.862 177.584 0.120 0.000 1.191 65 A CA 1.674 53.781 52.037 0.116 0.000 0.623 65 A CB -0.710 18.346 19.000 0.093 0.000 0.826 65 A HN 0.468 nan 8.150 nan 0.000 0.444 66 L N -1.085 120.218 121.223 0.133 0.000 2.005 66 L HA -0.158 4.162 4.340 -0.033 0.000 0.207 66 L C 2.807 179.720 176.870 0.072 0.000 1.072 66 L CA 1.776 56.652 54.840 0.061 0.000 0.744 66 L CB -1.011 41.005 42.059 -0.072 0.000 0.895 66 L HN 0.349 nan 8.230 nan 0.000 0.433 67 T N -0.461 114.288 114.554 0.325 0.000 2.714 67 T HA -0.333 3.998 4.350 -0.033 0.000 0.268 67 T C 1.903 176.746 174.700 0.239 0.000 1.036 67 T CA 1.903 64.285 62.100 0.469 0.000 1.148 67 T CB -0.201 68.936 68.868 0.448 0.000 0.856 67 T HN 0.252 nan 8.240 nan 0.000 0.462 68 K N 0.466 120.990 120.400 0.206 0.000 2.057 68 K HA -0.003 4.297 4.320 -0.033 0.000 0.207 68 K C 2.435 179.198 176.600 0.271 0.000 1.049 68 K CA 1.203 57.627 56.287 0.230 0.000 0.931 68 K CB -0.220 32.383 32.500 0.172 0.000 0.714 68 K HN 0.321 nan 8.250 nan 0.000 0.440 69 A N 0.368 123.295 122.820 0.179 0.000 1.898 69 A HA -0.027 4.273 4.320 -0.033 0.000 0.214 69 A C 2.175 179.859 177.584 0.166 0.000 1.183 69 A CA 0.962 53.114 52.037 0.191 0.000 0.622 69 A CB -0.476 18.630 19.000 0.176 0.000 0.824 69 A HN 0.130 nan 8.150 nan 0.000 0.444 70 V N 0.355 120.255 119.914 -0.023 0.000 2.250 70 V HA -0.285 3.815 4.120 -0.033 0.000 0.250 70 V C 2.853 178.892 176.094 -0.092 0.000 1.060 70 V CA 2.218 64.361 62.300 -0.261 0.000 1.030 70 V CB -1.568 29.994 31.823 -0.436 0.000 0.643 70 V HN 0.605 nan 8.190 nan 0.000 0.445 71 G N -0.891 107.889 108.800 -0.033 0.000 2.476 71 G HA2 -0.282 3.658 3.960 -0.033 0.000 0.218 71 G HA3 -0.282 3.658 3.960 -0.033 0.000 0.218 71 G C 1.043 175.789 174.900 -0.256 0.000 1.164 71 G CA 1.293 46.302 45.100 -0.151 0.000 0.768 71 G HN 0.707 nan 8.290 nan 0.000 0.560 72 H N -0.255 118.830 119.070 0.025 0.000 2.524 72 H HA 0.414 4.946 4.556 -0.039 0.000 0.299 72 H C 1.940 177.286 175.328 0.029 0.000 1.074 72 H CA -0.508 55.555 56.048 0.025 0.000 1.115 72 H CB 0.243 30.021 29.762 0.027 0.000 1.522 72 H HN 0.169 nan 8.280 nan 0.000 0.543 73 L N 0.030 121.309 121.223 0.093 0.000 2.171 73 L HA -0.307 4.013 4.340 -0.033 0.000 0.216 73 L C 0.957 177.870 176.870 0.071 0.000 1.084 73 L CA 1.738 56.629 54.840 0.084 0.000 0.771 73 L CB -0.121 41.953 42.059 0.025 0.000 0.890 73 L HN 0.441 nan 8.230 nan 0.000 0.437 74 D N -1.444 118.991 120.400 0.059 0.000 2.363 74 D HA -0.051 4.569 4.640 -0.033 0.000 0.226 74 D C 0.132 176.460 176.300 0.047 0.000 1.020 74 D CA 0.618 54.645 54.000 0.044 0.000 0.892 74 D CB 0.124 40.943 40.800 0.032 0.000 0.900 74 D HN 0.245 nan 8.370 nan 0.000 0.531 75 D N -0.275 120.164 120.400 0.065 0.000 2.491 75 D HA 0.042 4.662 4.640 -0.033 0.000 0.232 75 D C 0.457 176.785 176.300 0.047 0.000 1.334 75 D CA -0.242 53.785 54.000 0.045 0.000 0.909 75 D CB 0.102 40.925 40.800 0.038 0.000 1.513 75 D HN -0.111 nan 8.370 nan 0.000 0.514 76 L N 2.223 123.465 121.223 0.031 0.000 2.240 76 L HA 0.148 4.468 4.340 -0.033 0.000 0.211 76 L C -0.707 176.147 176.870 -0.027 0.000 1.106 76 L CA 0.416 55.261 54.840 0.009 0.000 0.793 76 L CB -1.284 40.770 42.059 -0.008 0.000 0.927 76 L HN 0.297 nan 8.230 nan 0.000 0.446 77 P HA -0.188 nan 4.420 nan 0.000 0.216 77 P C 1.604 178.882 177.300 -0.037 0.000 1.157 77 P CA 1.992 65.070 63.100 -0.037 0.000 0.880 77 P CB -0.094 31.590 31.700 -0.027 0.000 0.791 78 G N -1.038 107.743 108.800 -0.033 0.000 2.456 78 G HA2 -0.174 3.766 3.960 -0.033 0.000 0.213 78 G HA3 -0.174 3.766 3.960 -0.033 0.000 0.213 78 G C 1.474 176.337 174.900 -0.062 0.000 1.215 78 G CA 1.625 46.701 45.100 -0.040 0.000 0.805 78 G HN 0.325 nan 8.290 nan 0.000 0.537 79 T N -0.066 114.432 114.554 -0.093 0.000 2.897 79 T HA 0.001 4.331 4.350 -0.033 0.000 0.271 79 T C 2.291 176.939 174.700 -0.086 0.000 1.084 79 T CA 1.211 63.219 62.100 -0.154 0.000 1.123 79 T CB -0.134 68.556 68.868 -0.297 0.000 0.865 79 T HN 0.164 nan 8.240 nan 0.000 0.496 80 L N -0.037 121.153 121.223 -0.055 0.000 2.185 80 L HA 0.124 4.444 4.340 -0.033 0.000 0.198 80 L C 2.865 179.720 176.870 -0.025 0.000 1.079 80 L CA 0.616 55.434 54.840 -0.037 0.000 0.780 80 L CB -0.851 41.176 42.059 -0.053 0.000 0.955 80 L HN 0.249 nan 8.230 nan 0.000 0.462 81 S N 0.484 116.163 115.700 -0.034 0.000 2.692 81 S HA -0.449 4.001 4.470 -0.033 0.000 0.347 81 S C 1.453 176.055 174.600 0.003 0.000 1.359 81 S CA 2.601 60.788 58.200 -0.022 0.000 1.123 81 S CB -0.720 62.468 63.200 -0.020 0.000 1.261 81 S HN 0.532 nan 8.310 nan 0.000 0.445 82 D N 0.417 120.823 120.400 0.011 0.000 2.133 82 D HA -0.135 4.485 4.640 -0.033 0.000 0.192 82 D C 1.967 178.301 176.300 0.058 0.000 1.001 82 D CA 1.671 55.690 54.000 0.031 0.000 0.844 82 D CB -0.249 40.566 40.800 0.025 0.000 0.944 82 D HN 0.403 nan 8.370 nan 0.000 0.447 83 L N 0.411 121.677 121.223 0.072 0.000 2.083 83 L HA -0.177 4.143 4.340 -0.033 0.000 0.209 83 L C 2.524 179.496 176.870 0.171 0.000 1.083 83 L CA 1.202 56.130 54.840 0.147 0.000 0.752 83 L CB -0.441 41.701 42.059 0.138 0.000 0.899 83 L HN 0.184 nan 8.230 nan 0.000 0.433 84 S N -0.766 114.966 115.700 0.053 0.000 2.348 84 S HA -0.233 4.217 4.470 -0.033 0.000 0.221 84 S C 1.643 176.222 174.600 -0.036 0.000 1.033 84 S CA 1.355 59.547 58.200 -0.014 0.000 1.010 84 S CB -0.505 62.643 63.200 -0.086 0.000 0.891 84 S HN 0.377 nan 8.310 nan 0.000 0.442 85 D N 1.852 122.238 120.400 -0.023 0.000 2.127 85 D HA -0.144 4.476 4.640 -0.033 0.000 0.190 85 D C 2.061 178.375 176.300 0.023 0.000 1.000 85 D CA 1.699 55.705 54.000 0.009 0.000 0.839 85 D CB -0.652 40.250 40.800 0.170 0.000 0.955 85 D HN 0.442 nan 8.370 nan 0.000 0.446 86 L N 1.072 122.334 121.223 0.064 0.000 2.051 86 L HA -0.201 4.120 4.340 -0.033 0.000 0.214 86 L C 1.992 178.868 176.870 0.010 0.000 1.076 86 L CA 1.931 56.792 54.840 0.033 0.000 0.758 86 L CB -0.954 41.111 42.059 0.009 0.000 0.890 86 L HN 0.161 nan 8.230 nan 0.000 0.433 87 H N -1.200 117.899 119.070 0.049 0.000 2.556 87 H HA 0.221 4.742 4.556 -0.058 0.000 0.268 87 H C 1.371 176.765 175.328 0.110 0.000 0.996 87 H CA 0.780 56.901 56.048 0.122 0.000 1.157 87 H CB 0.383 30.260 29.762 0.192 0.000 1.355 87 H HN 0.617 nan 8.280 nan 0.000 0.597 88 A N -0.587 122.249 122.820 0.027 0.000 1.848 88 A HA 0.062 4.362 4.320 -0.033 0.000 0.184 88 A C 1.704 179.201 177.584 -0.145 0.000 1.946 88 A CA -0.252 51.668 52.037 -0.195 0.000 1.093 88 A CB 0.049 18.609 19.000 -0.733 0.000 1.014 88 A HN 0.233 nan 8.150 nan 0.000 0.638 89 H N 1.501 120.508 119.070 -0.106 0.000 2.252 89 H HA -0.128 4.408 4.556 -0.033 0.000 0.292 89 H C 1.644 176.962 175.328 -0.016 0.000 1.082 89 H CA 1.892 57.905 56.048 -0.058 0.000 1.229 89 H CB -0.487 29.241 29.762 -0.057 0.000 1.353 89 H HN 0.467 nan 8.280 nan 0.000 0.488 90 K N 0.500 120.971 120.400 0.118 0.000 1.997 90 K HA -0.046 4.254 4.320 -0.033 0.000 0.219 90 K C 2.459 179.081 176.600 0.036 0.000 1.023 90 K CA 0.706 57.023 56.287 0.050 0.000 1.003 90 K CB -0.705 31.808 32.500 0.021 0.000 0.842 90 K HN 0.028 nan 8.250 nan 0.000 0.445 91 L N 0.953 122.187 121.223 0.018 0.000 2.198 91 L HA -0.233 4.087 4.340 -0.033 0.000 0.218 91 L C 0.406 177.340 176.870 0.107 0.000 1.084 91 L CA 1.020 55.878 54.840 0.029 0.000 0.779 91 L CB -0.819 41.263 42.059 0.037 0.000 0.890 91 L HN 0.386 nan 8.230 nan 0.000 0.439 92 R N -0.501 120.103 120.500 0.174 0.000 2.974 92 R HA -0.146 4.174 4.340 -0.033 0.000 0.258 92 R C -0.853 175.686 176.300 0.399 0.000 0.892 92 R CA 0.023 56.284 56.100 0.269 0.000 0.664 92 R CB -1.559 28.850 30.300 0.182 0.000 1.478 92 R HN 0.119 nan 8.270 nan 0.000 0.498 93 V N 1.748 121.949 119.914 0.479 0.000 2.218 93 V HA 0.030 4.131 4.120 -0.033 0.000 0.261 93 V C 0.628 176.835 176.094 0.188 0.000 1.142 93 V CA -0.590 61.927 62.300 0.362 0.000 0.965 93 V CB 1.013 32.927 31.823 0.151 0.000 1.190 93 V HN 0.393 nan 8.190 nan 0.000 0.478 94 D N 6.517 127.003 120.400 0.144 0.000 6.342 94 D HA -0.121 4.499 4.640 -0.033 0.000 0.190 94 D C -0.983 175.303 176.300 -0.024 0.000 1.340 94 D CA -0.510 53.496 54.000 0.009 0.000 0.816 94 D CB 0.877 41.687 40.800 0.017 0.000 1.452 94 D HN 0.270 nan 8.370 nan 0.000 0.840 95 P HA -0.222 nan 4.420 nan 0.000 0.219 95 P C 1.718 179.132 177.300 0.190 0.000 1.149 95 P CA 0.492 63.746 63.100 0.256 0.000 0.835 95 P CB 0.201 31.914 31.700 0.022 0.000 0.778 96 V N -0.531 119.380 119.914 -0.004 0.000 2.453 96 V HA -0.316 3.784 4.120 -0.033 0.000 0.252 96 V C 1.964 177.971 176.094 -0.145 0.000 1.068 96 V CA 2.243 64.503 62.300 -0.067 0.000 1.070 96 V CB -1.441 30.331 31.823 -0.085 0.000 0.664 96 V HN 0.240 nan 8.190 nan 0.000 0.461 97 N N -0.257 118.282 118.700 -0.268 0.000 2.142 97 N HA -0.134 4.586 4.740 -0.033 0.000 0.186 97 N C 1.618 176.871 175.510 -0.428 0.000 1.023 97 N CA 1.423 54.203 53.050 -0.450 0.000 0.852 97 N CB -0.325 37.770 38.487 -0.653 0.000 0.998 97 N HN 0.497 nan 8.380 nan 0.000 0.424 98 F N 1.423 121.267 119.950 -0.176 0.000 2.307 98 F HA -0.103 4.394 4.527 -0.050 0.000 0.301 98 F C 2.005 177.710 175.800 -0.158 0.000 1.076 98 F CA 0.849 58.751 58.000 -0.163 0.000 1.383 98 F CB -0.288 38.622 39.000 -0.149 0.000 1.055 98 F HN -0.043 nan 8.300 nan 0.000 0.526 99 K N 0.534 120.932 120.400 -0.005 0.000 2.097 99 K HA -0.093 4.207 4.320 -0.033 0.000 0.205 99 K C 1.873 178.388 176.600 -0.141 0.000 1.050 99 K CA 1.189 57.434 56.287 -0.070 0.000 0.938 99 K CB -0.363 32.075 32.500 -0.103 0.000 0.718 99 K HN 0.307 nan 8.250 nan 0.000 0.442 100 L N 0.500 121.552 121.223 -0.285 0.000 2.376 100 L HA -0.085 4.235 4.340 -0.033 0.000 0.219 100 L C 2.107 178.850 176.870 -0.212 0.000 1.133 100 L CA 0.161 54.727 54.840 -0.457 0.000 0.816 100 L CB -0.176 41.384 42.059 -0.832 0.000 0.933 100 L HN 0.142 nan 8.230 nan 0.000 0.449 101 L N -1.252 119.879 121.223 -0.153 0.000 2.200 101 L HA 0.039 4.359 4.340 -0.033 0.000 0.200 101 L C 2.543 179.398 176.870 -0.024 0.000 1.072 101 L CA 1.339 56.120 54.840 -0.098 0.000 0.787 101 L CB -0.354 41.634 42.059 -0.119 0.000 0.957 101 L HN -0.033 nan 8.230 nan 0.000 0.459 102 S N -0.671 115.029 115.700 -0.001 0.000 2.378 102 S HA -0.370 4.080 4.470 -0.033 0.000 0.229 102 S C 2.047 176.690 174.600 0.072 0.000 1.052 102 S CA 2.053 60.268 58.200 0.025 0.000 1.084 102 S CB -0.594 62.615 63.200 0.015 0.000 0.950 102 S HN 0.779 nan 8.310 nan 0.000 0.440 103 H N 0.621 119.693 119.070 0.005 0.000 2.389 103 H HA 0.113 4.651 4.556 -0.032 0.000 0.299 103 H C 2.209 177.580 175.328 0.071 0.000 1.081 103 H CA 1.894 57.974 56.048 0.054 0.000 1.345 103 H CB -0.482 29.314 29.762 0.056 0.000 1.393 103 H HN 0.224 nan 8.280 nan 0.000 0.520 104 S N -0.232 115.403 115.700 -0.108 0.000 2.368 104 S HA -0.061 4.389 4.470 -0.033 0.000 0.224 104 S C 2.223 176.755 174.600 -0.113 0.000 1.029 104 S CA 0.871 58.982 58.200 -0.149 0.000 0.988 104 S CB -0.341 62.832 63.200 -0.045 0.000 0.838 104 S HN 0.408 nan 8.310 nan 0.000 0.462 105 L N 1.330 122.533 121.223 -0.034 0.000 1.989 105 L HA -0.145 4.175 4.340 -0.033 0.000 0.211 105 L C 2.073 178.949 176.870 0.011 0.000 1.071 105 L CA 1.269 56.127 54.840 0.030 0.000 0.749 105 L CB -0.411 41.697 42.059 0.081 0.000 0.890 105 L HN 0.320 nan 8.230 nan 0.000 0.431 106 L N -1.299 119.933 121.223 0.016 0.000 1.941 106 L HA -0.311 4.009 4.340 -0.033 0.000 0.224 106 L C 2.427 179.177 176.870 -0.199 0.000 1.081 106 L CA 1.638 56.477 54.840 -0.003 0.000 0.784 106 L CB -1.020 41.157 42.059 0.198 0.000 0.894 106 L HN 0.058 nan 8.230 nan 0.000 0.436 107 V N -0.383 119.401 119.914 -0.217 0.000 2.481 107 V HA -0.392 3.708 4.120 -0.033 0.000 0.263 107 V C 2.429 178.357 176.094 -0.276 0.000 1.108 107 V CA 2.376 64.517 62.300 -0.264 0.000 1.113 107 V CB -1.014 30.613 31.823 -0.327 0.000 0.684 107 V HN 0.560 nan 8.190 nan 0.000 0.467 108 T N -0.270 114.147 114.554 -0.228 0.000 2.852 108 T HA 0.072 4.402 4.350 -0.033 0.000 0.256 108 T C 1.697 176.231 174.700 -0.276 0.000 1.038 108 T CA 1.038 63.011 62.100 -0.212 0.000 1.141 108 T CB -0.147 68.656 68.868 -0.109 0.000 0.869 108 T HN 0.411 nan 8.240 nan 0.000 0.439 109 L N 1.133 122.223 121.223 -0.222 0.000 2.353 109 L HA -0.001 4.320 4.340 -0.033 0.000 0.220 109 L C 2.863 179.460 176.870 -0.454 0.000 1.133 109 L CA 0.781 55.486 54.840 -0.225 0.000 0.798 109 L CB -0.742 41.272 42.059 -0.077 0.000 0.922 109 L HN 0.200 nan 8.230 nan 0.000 0.445 110 A N 0.263 122.723 122.820 -0.600 0.000 1.930 110 A HA -0.178 4.122 4.320 -0.033 0.000 0.217 110 A C 2.229 179.582 177.584 -0.386 0.000 1.175 110 A CA 1.599 53.226 52.037 -0.684 0.000 0.627 110 A CB -0.754 17.954 19.000 -0.486 0.000 0.815 110 A HN 0.694 nan 8.150 nan 0.000 0.443 111 C N -3.641 115.415 119.300 -0.405 0.000 3.038 111 C HA 0.447 4.887 4.460 -0.033 0.000 0.279 111 C C 1.534 176.288 174.990 -0.393 0.000 1.276 111 C CA -0.178 58.614 59.018 -0.377 0.000 1.697 111 C CB -1.370 26.105 27.740 -0.442 0.000 2.032 111 C HN 0.568 nan 8.230 nan 0.000 0.636 112 H N 0.599 119.548 119.070 -0.203 0.000 2.586 112 H HA 0.413 4.949 4.556 -0.034 0.000 0.273 112 H C 0.434 175.740 175.328 -0.037 0.000 0.997 112 H CA 0.486 56.446 56.048 -0.145 0.000 1.177 112 H CB 0.446 29.983 29.762 -0.375 0.000 1.471 112 H HN 0.509 nan 8.280 nan 0.000 0.538 113 L N -0.295 120.946 121.223 0.031 0.000 3.035 113 L HA 0.200 4.520 4.340 -0.033 0.000 0.338 113 L C -2.126 174.799 176.870 0.092 0.000 1.292 113 L CA -0.838 54.050 54.840 0.079 0.000 0.764 113 L CB 1.690 43.823 42.059 0.123 0.000 1.187 113 L HN -0.132 nan 8.230 nan 0.000 0.574 114 P HA -0.153 nan 4.420 nan 0.000 0.211 114 P C 0.759 178.127 177.300 0.113 0.000 1.181 114 P CA 1.431 64.583 63.100 0.087 0.000 0.929 114 P CB 0.075 31.797 31.700 0.037 0.000 0.789 115 N N 0.002 118.750 118.700 0.079 0.000 2.654 115 N HA -0.090 4.630 4.740 -0.033 0.000 0.204 115 N C 0.338 175.901 175.510 0.088 0.000 1.446 115 N CA 0.895 53.987 53.050 0.071 0.000 0.895 115 N CB -0.554 37.963 38.487 0.051 0.000 1.132 115 N HN 0.296 nan 8.380 nan 0.000 0.462 116 D N -1.591 118.888 120.400 0.131 0.000 2.335 116 D HA 0.019 4.639 4.640 -0.033 0.000 0.284 116 D C -0.255 176.179 176.300 0.223 0.000 1.096 116 D CA -0.196 53.895 54.000 0.152 0.000 0.844 116 D CB 0.182 41.074 40.800 0.153 0.000 1.454 116 D HN 0.069 nan 8.370 nan 0.000 0.526 117 F N 3.470 123.451 119.950 0.051 0.000 2.871 117 F HA 0.165 4.672 4.527 -0.033 0.000 0.317 117 F C 0.437 176.271 175.800 0.055 0.000 1.193 117 F CA -0.390 57.650 58.000 0.066 0.000 1.311 117 F CB -0.672 38.363 39.000 0.059 0.000 1.380 117 F HN -0.313 nan 8.300 nan 0.000 0.557 118 T N 0.833 115.375 114.554 -0.019 0.000 2.932 118 T HA 0.067 4.397 4.350 -0.033 0.000 0.312 118 T C -1.405 173.190 174.700 -0.176 0.000 1.071 118 T CA -1.234 60.822 62.100 -0.072 0.000 1.128 118 T CB 0.631 69.485 68.868 -0.023 0.000 0.984 118 T HN 0.072 nan 8.240 nan 0.000 0.549 119 P HA -0.331 nan 4.420 nan 0.000 0.218 119 P C 1.785 179.032 177.300 -0.089 0.000 1.132 119 P CA 2.272 65.308 63.100 -0.106 0.000 0.968 119 P CB -0.506 31.163 31.700 -0.052 0.000 0.783 120 A N -1.273 121.510 122.820 -0.062 0.000 1.997 120 A HA -0.225 4.075 4.320 -0.033 0.000 0.221 120 A C 2.325 179.875 177.584 -0.057 0.000 1.172 120 A CA 2.499 54.509 52.037 -0.045 0.000 0.645 120 A CB -1.742 17.242 19.000 -0.027 0.000 0.813 120 A HN 0.122 nan 8.150 nan 0.000 0.454 121 V N -0.882 118.982 119.914 -0.084 0.000 2.229 121 V HA -0.269 3.831 4.120 -0.033 0.000 0.243 121 V C 2.416 178.425 176.094 -0.142 0.000 1.042 121 V CA 2.373 64.629 62.300 -0.073 0.000 1.000 121 V CB -1.274 30.533 31.823 -0.026 0.000 0.637 121 V HN 0.826 nan 8.190 nan 0.000 0.446 122 H N 1.005 119.739 119.070 -0.560 0.000 2.394 122 H HA -0.201 4.335 4.556 -0.033 0.000 0.297 122 H C 2.076 177.299 175.328 -0.175 0.000 1.113 122 H CA 2.093 57.779 56.048 -0.603 0.000 1.277 122 H CB -0.272 28.932 29.762 -0.929 0.000 1.370 122 H HN 0.379 nan 8.280 nan 0.000 0.506 123 A N -0.815 121.912 122.820 -0.155 0.000 1.972 123 A HA -0.138 4.162 4.320 -0.033 0.000 0.219 123 A C 2.573 180.111 177.584 -0.076 0.000 1.169 123 A CA 1.779 53.748 52.037 -0.113 0.000 0.635 123 A CB -0.561 18.411 19.000 -0.046 0.000 0.810 123 A HN 0.497 nan 8.150 nan 0.000 0.446 124 S N -0.706 114.967 115.700 -0.046 0.000 2.406 124 S HA 0.124 4.574 4.470 -0.033 0.000 0.224 124 S C 1.801 176.434 174.600 0.054 0.000 1.030 124 S CA 0.786 58.987 58.200 0.001 0.000 0.958 124 S CB -0.245 62.954 63.200 -0.000 0.000 0.811 124 S HN 0.490 nan 8.310 nan 0.000 0.489 125 L N 1.483 122.745 121.223 0.066 0.000 2.049 125 L HA -0.073 4.247 4.340 -0.033 0.000 0.203 125 L C 2.523 179.499 176.870 0.176 0.000 1.074 125 L CA 1.259 56.202 54.840 0.172 0.000 0.749 125 L CB -0.664 41.535 42.059 0.234 0.000 0.907 125 L HN 0.295 nan 8.230 nan 0.000 0.439 126 D N 0.935 121.358 120.400 0.039 0.000 2.160 126 D HA -0.317 4.303 4.640 -0.033 0.000 0.189 126 D C 2.055 178.342 176.300 -0.021 0.000 1.003 126 D CA 1.962 55.942 54.000 -0.032 0.000 0.846 126 D CB 0.026 40.719 40.800 -0.179 0.000 0.949 126 D HN 0.144 nan 8.370 nan 0.000 0.446 127 K N -0.858 119.533 120.400 -0.015 0.000 2.044 127 K HA -0.214 4.086 4.320 -0.033 0.000 0.210 127 K C 2.396 179.007 176.600 0.018 0.000 1.049 127 K CA 1.489 57.771 56.287 -0.009 0.000 0.927 127 K CB -0.555 31.946 32.500 0.002 0.000 0.713 127 K HN 0.172 nan 8.250 nan 0.000 0.443 128 F N 1.905 121.811 119.950 -0.074 0.000 2.043 128 F HA -0.250 4.247 4.527 -0.050 0.000 0.297 128 F C 1.706 177.447 175.800 -0.098 0.000 1.118 128 F CA 1.682 59.630 58.000 -0.087 0.000 1.202 128 F CB -0.607 38.333 39.000 -0.100 0.000 0.965 128 F HN -0.013 nan 8.300 nan 0.000 0.482 129 L N 0.008 120.955 121.223 -0.461 0.000 2.265 129 L HA -0.176 4.144 4.340 -0.033 0.000 0.215 129 L C 2.708 179.361 176.870 -0.361 0.000 1.117 129 L CA 0.810 55.319 54.840 -0.552 0.000 0.782 129 L CB -1.419 40.520 42.059 -0.200 0.000 0.914 129 L HN 0.386 nan 8.230 nan 0.000 0.441 130 A N 0.733 123.410 122.820 -0.239 0.000 1.835 130 A HA -0.220 4.080 4.320 -0.033 0.000 0.215 130 A C 2.042 179.494 177.584 -0.221 0.000 1.199 130 A CA 1.818 53.749 52.037 -0.177 0.000 0.615 130 A CB -0.615 18.317 19.000 -0.113 0.000 0.838 130 A HN 0.388 nan 8.150 nan 0.000 0.444 131 N N 0.085 118.650 118.700 -0.224 0.000 2.192 131 N HA -0.144 4.576 4.740 -0.033 0.000 0.188 131 N C 1.689 177.028 175.510 -0.285 0.000 1.013 131 N CA 1.583 54.505 53.050 -0.213 0.000 0.863 131 N CB -0.523 37.873 38.487 -0.151 0.000 0.990 131 N HN 0.281 nan 8.380 nan 0.000 0.430 132 V N 0.825 120.484 119.914 -0.425 0.000 2.283 132 V HA -0.171 3.929 4.120 -0.033 0.000 0.243 132 V C 2.182 178.055 176.094 -0.369 0.000 1.039 132 V CA 1.577 63.625 62.300 -0.420 0.000 1.016 132 V CB -0.681 30.797 31.823 -0.576 0.000 0.650 132 V HN 0.278 nan 8.190 nan 0.000 0.449 133 S N 0.972 116.451 115.700 -0.369 0.000 2.359 133 S HA -0.249 4.201 4.470 -0.033 0.000 0.223 133 S C 1.989 176.304 174.600 -0.475 0.000 1.039 133 S CA 2.106 60.017 58.200 -0.481 0.000 1.042 133 S CB -0.906 62.122 63.200 -0.287 0.000 0.915 133 S HN 0.827 nan 8.310 nan 0.000 0.439 134 T N -0.033 114.338 114.554 -0.305 0.000 3.155 134 T HA 0.103 4.433 4.350 -0.033 0.000 0.264 134 T C 1.387 175.963 174.700 -0.208 0.000 1.160 134 T CA 0.503 62.467 62.100 -0.227 0.000 1.075 134 T CB -0.439 68.337 68.868 -0.154 0.000 0.921 134 T HN 0.185 nan 8.240 nan 0.000 0.533 135 V N 1.125 120.892 119.914 -0.246 0.000 2.391 135 V HA 0.183 4.283 4.120 -0.033 0.000 0.237 135 V C 2.275 178.224 176.094 -0.242 0.000 1.046 135 V CA 0.589 62.769 62.300 -0.201 0.000 1.053 135 V CB -0.450 31.272 31.823 -0.169 0.000 0.704 135 V HN 0.446 nan 8.190 nan 0.000 0.475 136 L N 1.671 122.691 121.223 -0.338 0.000 2.841 136 L HA -0.101 4.219 4.340 -0.033 0.000 0.249 136 L C 1.766 178.402 176.870 -0.389 0.000 1.177 136 L CA 1.514 56.130 54.840 -0.373 0.000 0.864 136 L CB -1.478 40.276 42.059 -0.508 0.000 1.026 136 L HN 0.649 nan 8.230 nan 0.000 0.457 137 T N -7.107 107.267 114.554 -0.299 0.000 2.980 137 T HA -0.025 4.305 4.350 -0.033 0.000 0.252 137 T C 1.896 176.558 174.700 -0.062 0.000 0.962 137 T CA 0.426 62.473 62.100 -0.089 0.000 0.932 137 T CB 0.017 68.841 68.868 -0.074 0.000 1.188 137 T HN 0.305 nan 8.240 nan 0.000 0.500 138 S N 2.928 118.558 115.700 -0.117 0.000 2.434 138 S HA -0.254 4.196 4.470 -0.033 0.000 0.250 138 S C 1.293 175.839 174.600 -0.091 0.000 1.102 138 S CA 1.228 59.375 58.200 -0.089 0.000 1.104 138 S CB -0.941 62.201 63.200 -0.096 0.000 0.957 138 S HN 0.463 nan 8.310 nan 0.000 0.456 139 K N 1.024 121.313 120.400 -0.186 0.000 3.165 139 K HA 0.191 4.491 4.320 -0.033 0.000 0.259 139 K C -0.978 175.362 176.600 -0.434 0.000 1.282 139 K CA -0.114 56.017 56.287 -0.260 0.000 1.259 139 K CB -0.395 31.892 32.500 -0.354 0.000 1.546 139 K HN 0.522 nan 8.250 nan 0.000 0.384 140 Y N 1.536 121.789 120.300 -0.079 0.000 3.040 140 Y HA 0.061 4.589 4.550 -0.036 0.000 0.392 140 Y C 1.183 177.081 175.900 -0.003 0.000 1.105 140 Y CA -0.246 57.826 58.100 -0.046 0.000 1.950 140 Y CB -0.632 37.807 38.460 -0.035 0.000 2.014 140 Y HN 0.277 nan 8.280 nan 0.000 0.433 141 R N 0.000 120.528 120.500 0.047 0.000 2.786 141 R HA 0.000 4.320 4.340 -0.033 0.000 0.208 141 R CA 0.000 56.169 56.100 0.116 0.000 0.921 141 R CB 0.000 30.405 30.300 0.174 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535