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 2pgh_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKANV KAAWGKVGGQ AGAHGAEALE RMFLGFPTTK TYFPHFNLSH DATA SEQUENCE GSDQVKAHGQ KVADALTKAV GHLDDLPGAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHHPDDFNPS 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 0.000 176.103 176.094 0.015 0.000 1.182 1 V CA 0.000 62.306 62.300 0.010 0.000 1.235 1 V CB 0.000 31.826 31.823 0.005 0.000 1.184 2 L N 2.657 123.893 121.223 0.020 0.000 2.265 2 L HA 0.522 4.863 4.340 0.000 0.000 0.288 2 L C 1.135 178.014 176.870 0.014 0.000 1.058 2 L CA 0.076 54.930 54.840 0.024 0.000 0.809 2 L CB 1.947 44.026 42.059 0.033 0.000 1.179 2 L HN 0.730 nan 8.230 nan 0.000 0.429 3 S N 2.362 118.070 115.700 0.012 0.000 2.587 3 S HA 0.148 4.618 4.470 0.000 0.000 0.260 3 S C 1.218 175.821 174.600 0.005 0.000 1.353 3 S CA -0.075 58.129 58.200 0.007 0.000 0.995 3 S CB 1.205 64.408 63.200 0.005 0.000 0.912 3 S HN 0.694 nan 8.310 nan 0.000 0.568 4 A N 0.882 123.703 122.820 0.002 0.000 2.015 4 A HA 0.216 4.536 4.320 0.000 0.000 0.219 4 A C 2.295 179.879 177.584 -0.000 0.000 1.163 4 A CA 1.468 53.505 52.037 0.000 0.000 0.646 4 A CB -1.584 17.416 19.000 -0.001 0.000 0.806 4 A HN 1.196 nan 8.150 nan 0.000 0.448 5 A N 0.778 123.599 122.820 0.001 0.000 1.835 5 A HA -0.208 4.112 4.320 0.000 0.000 0.215 5 A C 1.763 179.349 177.584 0.004 0.000 1.199 5 A CA 1.804 53.842 52.037 0.001 0.000 0.615 5 A CB -0.799 18.201 19.000 0.001 0.000 0.838 5 A HN 0.448 nan 8.150 nan 0.000 0.444 6 D N -0.104 120.302 120.400 0.009 0.000 2.172 6 D HA -0.184 4.457 4.640 0.000 0.000 0.196 6 D C 1.815 178.114 176.300 -0.001 0.000 0.999 6 D CA 1.693 55.702 54.000 0.015 0.000 0.856 6 D CB -0.367 40.450 40.800 0.028 0.000 0.934 6 D HN 0.537 nan 8.370 nan 0.000 0.453 7 K N 0.322 120.717 120.400 -0.007 0.000 2.147 7 K HA -0.034 4.286 4.320 0.000 0.000 0.205 7 K C 2.073 178.657 176.600 -0.027 0.000 1.049 7 K CA 1.085 57.356 56.287 -0.026 0.000 0.936 7 K CB 0.029 32.519 32.500 -0.017 0.000 0.722 7 K HN 0.073 nan 8.250 nan 0.000 0.446 8 A N 1.505 124.319 122.820 -0.011 0.000 1.878 8 A HA -0.085 4.235 4.320 0.000 0.000 0.213 8 A C 1.804 179.392 177.584 0.007 0.000 1.192 8 A CA 0.997 53.032 52.037 -0.004 0.000 0.619 8 A CB -0.333 18.667 19.000 -0.001 0.000 0.837 8 A HN 0.178 nan 8.150 nan 0.000 0.446 9 N N 0.443 119.151 118.700 0.013 0.000 2.069 9 N HA -0.138 4.602 4.740 0.000 0.000 0.191 9 N C 1.834 177.376 175.510 0.054 0.000 1.031 9 N CA 1.695 54.765 53.050 0.034 0.000 0.852 9 N CB -0.440 38.067 38.487 0.033 0.000 1.018 9 N HN 0.231 nan 8.380 nan 0.000 0.423 10 V N 1.955 121.877 119.914 0.014 0.000 2.255 10 V HA -0.235 3.885 4.120 0.000 0.000 0.247 10 V C 2.263 178.356 176.094 -0.002 0.000 1.051 10 V CA 1.634 63.913 62.300 -0.036 0.000 1.018 10 V CB -0.398 31.296 31.823 -0.215 0.000 0.641 10 V HN 0.308 nan 8.190 nan 0.000 0.445 11 K N -0.337 120.051 120.400 -0.019 0.000 2.209 11 K HA -0.126 4.195 4.320 0.000 0.000 0.204 11 K C 2.158 178.807 176.600 0.083 0.000 1.048 11 K CA 1.365 57.668 56.287 0.027 0.000 0.940 11 K CB -0.282 32.216 32.500 -0.003 0.000 0.729 11 K HN 0.526 nan 8.250 nan 0.000 0.451 12 A N 1.330 124.195 122.820 0.075 0.000 1.844 12 A HA 0.041 4.362 4.320 0.000 0.000 0.212 12 A C 2.377 180.043 177.584 0.137 0.000 1.221 12 A CA 1.277 53.361 52.037 0.079 0.000 0.607 12 A CB -0.881 18.149 19.000 0.050 0.000 0.878 12 A HN 0.255 nan 8.150 nan 0.000 0.451 13 A N -1.259 121.675 122.820 0.190 0.000 1.903 13 A HA -0.271 4.049 4.320 0.000 0.000 0.219 13 A C 2.186 179.989 177.584 0.365 0.000 1.191 13 A CA 1.687 53.934 52.037 0.351 0.000 0.638 13 A CB -1.131 18.123 19.000 0.422 0.000 0.823 13 A HN 0.827 nan 8.150 nan 0.000 0.451 14 W N 0.237 121.599 121.300 0.103 0.000 2.379 14 W HA -0.132 4.529 4.660 0.001 0.000 0.307 14 W C 2.303 178.853 176.519 0.052 0.000 1.200 14 W CA 1.451 58.826 57.345 0.050 0.000 1.297 14 W CB -0.505 28.939 29.460 -0.027 0.000 1.140 14 W HN 0.421 nan 8.180 nan 0.000 0.507 15 G N 0.539 109.403 108.800 0.107 0.000 2.450 15 G HA2 -0.309 3.651 3.960 0.000 0.000 0.220 15 G HA3 -0.309 3.651 3.960 0.000 0.000 0.220 15 G C 1.604 176.493 174.900 -0.018 0.000 1.130 15 G CA 0.940 46.053 45.100 0.020 0.000 0.760 15 G HN 0.067 nan 8.290 nan 0.000 0.557 16 K N 0.440 120.865 120.400 0.043 0.000 2.228 16 K HA 0.069 4.390 4.320 0.000 0.000 0.202 16 K C 2.581 179.197 176.600 0.025 0.000 1.051 16 K CA 0.504 56.827 56.287 0.060 0.000 0.960 16 K CB -0.282 32.292 32.500 0.125 0.000 0.743 16 K HN 0.254 nan 8.250 nan 0.000 0.458 17 V N 0.549 120.420 119.914 -0.072 0.000 2.295 17 V HA -0.168 3.952 4.120 0.000 0.000 0.246 17 V C 1.839 177.757 176.094 -0.294 0.000 1.049 17 V CA 1.591 63.746 62.300 -0.241 0.000 1.024 17 V CB -1.171 30.295 31.823 -0.595 0.000 0.648 17 V HN 0.641 nan 8.190 nan 0.000 0.447 18 G N 0.111 108.715 108.800 -0.328 0.000 2.634 18 G HA2 -0.351 3.609 3.960 0.000 0.000 0.309 18 G HA3 -0.351 3.609 3.960 0.000 0.000 0.309 18 G C 1.152 175.881 174.900 -0.285 0.000 1.265 18 G CA 0.531 45.481 45.100 -0.249 0.000 0.998 18 G HN 0.945 nan 8.290 nan 0.000 0.551 19 G N -0.686 107.992 108.800 -0.203 0.000 2.547 19 G HA2 -0.258 3.702 3.960 0.000 0.000 0.221 19 G HA3 -0.258 3.702 3.960 0.000 0.000 0.221 19 G C 1.736 176.460 174.900 -0.293 0.000 1.140 19 G CA 1.838 46.819 45.100 -0.199 0.000 0.760 19 G HN 0.904 nan 8.290 nan 0.000 0.583 20 Q N 0.293 119.862 119.800 -0.384 0.000 2.297 20 Q HA -0.036 4.304 4.340 0.000 0.000 0.208 20 Q C 2.962 178.382 176.000 -0.967 0.000 0.981 20 Q CA 0.759 56.184 55.803 -0.631 0.000 0.876 20 Q CB -0.340 28.014 28.738 -0.640 0.000 0.921 20 Q HN 0.535 nan 8.270 nan 0.000 0.446 21 A N 1.396 123.761 122.820 -0.757 0.000 1.929 21 A HA -0.277 4.043 4.320 0.000 0.000 0.221 21 A C 2.267 179.677 177.584 -0.290 0.000 1.211 21 A CA 2.077 53.763 52.037 -0.585 0.000 0.657 21 A CB -1.531 17.222 19.000 -0.411 0.000 0.827 21 A HN 0.527 nan 8.150 nan 0.000 0.462 22 G N -0.901 107.761 108.800 -0.230 0.000 2.480 22 G HA2 -0.037 3.923 3.960 0.000 0.000 0.216 22 G HA3 -0.037 3.923 3.960 0.000 0.000 0.216 22 G C 1.816 176.630 174.900 -0.143 0.000 1.200 22 G CA 1.791 46.813 45.100 -0.130 0.000 0.782 22 G HN 1.062 nan 8.290 nan 0.000 0.554 23 A N 0.283 122.969 122.820 -0.224 0.000 1.986 23 A HA -0.165 4.155 4.320 0.000 0.000 0.220 23 A C 2.188 179.736 177.584 -0.059 0.000 1.171 23 A CA 2.182 54.118 52.037 -0.169 0.000 0.640 23 A CB -0.672 18.195 19.000 -0.223 0.000 0.811 23 A HN 0.485 nan 8.150 nan 0.000 0.451 24 H N -0.754 118.221 119.070 -0.157 0.000 2.395 24 H HA 0.025 4.581 4.556 0.001 0.000 0.299 24 H C 2.437 177.738 175.328 -0.043 0.000 1.070 24 H CA 0.698 56.674 56.048 -0.119 0.000 1.356 24 H CB -1.083 28.602 29.762 -0.128 0.000 1.401 24 H HN 0.450 nan 8.280 nan 0.000 0.524 25 G N 0.507 109.362 108.800 0.092 0.000 2.440 25 G HA2 -0.243 3.717 3.960 0.000 0.000 0.218 25 G HA3 -0.243 3.717 3.960 0.000 0.000 0.218 25 G C 1.940 176.833 174.900 -0.011 0.000 1.154 25 G CA 1.363 46.492 45.100 0.049 0.000 0.767 25 G HN 0.549 nan 8.290 nan 0.000 0.552 26 A N 0.573 123.375 122.820 -0.029 0.000 1.854 26 A HA 0.047 4.368 4.320 0.000 0.000 0.214 26 A C 2.136 179.693 177.584 -0.045 0.000 1.192 26 A CA 1.877 53.884 52.037 -0.051 0.000 0.611 26 A CB -0.586 18.375 19.000 -0.066 0.000 0.832 26 A HN 0.425 nan 8.150 nan 0.000 0.442 27 E N -0.047 120.143 120.200 -0.018 0.000 2.097 27 E HA -0.219 4.131 4.350 0.000 0.000 0.196 27 E C 2.073 178.656 176.600 -0.029 0.000 1.000 27 E CA 1.262 57.660 56.400 -0.003 0.000 0.804 27 E CB -0.264 29.453 29.700 0.028 0.000 0.740 27 E HN 0.535 nan 8.360 nan 0.000 0.454 28 A N 0.456 123.256 122.820 -0.034 0.000 1.972 28 A HA -0.149 4.171 4.320 0.000 0.000 0.219 28 A C 2.103 179.597 177.584 -0.149 0.000 1.169 28 A CA 1.184 53.187 52.037 -0.057 0.000 0.635 28 A CB -0.436 18.553 19.000 -0.019 0.000 0.810 28 A HN 0.291 nan 8.150 nan 0.000 0.446 29 L N -1.069 120.023 121.223 -0.218 0.000 2.162 29 L HA -0.074 4.266 4.340 0.000 0.000 0.205 29 L C 2.475 178.962 176.870 -0.639 0.000 1.086 29 L CA 1.030 55.542 54.840 -0.547 0.000 0.778 29 L CB -0.473 41.302 42.059 -0.473 0.000 0.928 29 L HN 0.390 nan 8.230 nan 0.000 0.446 30 E N 0.460 120.549 120.200 -0.184 0.000 2.031 30 E HA -0.200 4.150 4.350 0.000 0.000 0.193 30 E C 2.265 178.850 176.600 -0.026 0.000 0.994 30 E CA 1.022 57.433 56.400 0.018 0.000 0.800 30 E CB -0.126 29.628 29.700 0.090 0.000 0.752 30 E HN 0.389 nan 8.360 nan 0.000 0.447 31 R N 0.277 120.751 120.500 -0.044 0.000 2.211 31 R HA -0.145 4.196 4.340 0.000 0.000 0.240 31 R C 2.325 178.622 176.300 -0.005 0.000 1.144 31 R CA 1.322 57.410 56.100 -0.020 0.000 0.992 31 R CB -0.257 30.035 30.300 -0.013 0.000 0.869 31 R HN 0.297 nan 8.270 nan 0.000 0.462 32 M N -0.322 119.225 119.600 -0.088 0.000 2.191 32 M HA -0.035 4.445 4.480 0.000 0.000 0.262 32 M C 1.157 177.490 176.300 0.055 0.000 1.083 32 M CA 1.513 56.819 55.300 0.011 0.000 1.154 32 M CB 0.059 32.547 32.600 -0.187 0.000 1.344 32 M HN -0.071 nan 8.290 nan 0.000 0.431 33 F N 1.055 121.067 119.950 0.103 0.000 2.250 33 F HA -0.137 4.390 4.527 0.001 0.000 0.301 33 F C 1.851 177.683 175.800 0.054 0.000 1.077 33 F CA 1.172 59.226 58.000 0.089 0.000 1.348 33 F CB -1.022 37.999 39.000 0.035 0.000 1.040 33 F HN 0.183 nan 8.300 nan 0.000 0.509 34 L N -1.220 120.099 121.223 0.160 0.000 2.354 34 L HA 0.202 4.543 4.340 0.000 0.000 0.212 34 L C 2.587 179.415 176.870 -0.070 0.000 1.091 34 L CA 1.042 55.915 54.840 0.056 0.000 0.828 34 L CB -0.952 41.129 42.059 0.038 0.000 0.973 34 L HN 0.111 nan 8.230 nan 0.000 0.461 35 G N -0.769 107.926 108.800 -0.175 0.000 2.453 35 G HA2 -0.063 3.897 3.960 0.000 0.000 0.215 35 G HA3 -0.063 3.897 3.960 0.000 0.000 0.215 35 G C 0.280 174.597 174.900 -0.971 0.000 1.147 35 G CA 0.148 44.902 45.100 -0.577 0.000 0.802 35 G HN 0.230 nan 8.290 nan 0.000 0.535 36 F N 1.168 121.168 119.950 0.084 0.000 2.622 36 F HA 0.339 4.866 4.527 0.001 0.000 0.338 36 F C -1.543 174.343 175.800 0.143 0.000 1.334 36 F CA -2.529 55.528 58.000 0.095 0.000 1.179 36 F CB 1.959 41.006 39.000 0.079 0.000 1.471 36 F HN -0.077 nan 8.300 nan 0.000 0.576 37 P HA -0.221 nan 4.420 nan 0.000 0.220 37 P C 1.507 178.940 177.300 0.222 0.000 1.144 37 P CA 1.759 64.979 63.100 0.199 0.000 0.800 37 P CB -0.195 31.573 31.700 0.113 0.000 0.772 38 T N -2.833 111.857 114.554 0.227 0.000 2.929 38 T HA -0.131 4.219 4.350 0.000 0.000 0.271 38 T C 1.734 176.597 174.700 0.273 0.000 1.085 38 T CA 1.919 64.140 62.100 0.201 0.000 1.125 38 T CB -1.653 67.325 68.868 0.182 0.000 0.874 38 T HN 0.302 nan 8.240 nan 0.000 0.494 39 T N -0.766 114.021 114.554 0.388 0.000 3.081 39 T HA 0.194 4.544 4.350 0.000 0.000 0.255 39 T C 1.697 176.827 174.700 0.718 0.000 1.113 39 T CA 0.062 62.505 62.100 0.572 0.000 1.082 39 T CB -0.333 68.822 68.868 0.478 0.000 0.939 39 T HN 0.444 nan 8.240 nan 0.000 0.506 40 K N 1.517 122.219 120.400 0.505 0.000 2.283 40 K HA -0.046 4.274 4.320 0.000 0.000 0.202 40 K C 2.367 179.112 176.600 0.242 0.000 1.048 40 K CA 1.604 58.094 56.287 0.339 0.000 0.948 40 K CB -0.442 32.142 32.500 0.141 0.000 0.742 40 K HN 0.617 nan 8.250 nan 0.000 0.458 41 T N -1.309 113.307 114.554 0.103 0.000 3.025 41 T HA -0.143 4.207 4.350 0.000 0.000 0.270 41 T C 1.336 175.893 174.700 -0.238 0.000 1.126 41 T CA 0.888 62.921 62.100 -0.112 0.000 1.105 41 T CB -0.347 68.379 68.868 -0.236 0.000 0.884 41 T HN 0.217 nan 8.240 nan 0.000 0.522 42 Y N 0.040 120.322 120.300 -0.030 0.000 2.523 42 Y HA 0.393 4.943 4.550 0.000 0.000 0.279 42 Y C 0.583 176.216 175.900 -0.445 0.000 1.139 42 Y CA -0.779 57.133 58.100 -0.313 0.000 1.296 42 Y CB -0.044 38.090 38.460 -0.544 0.000 1.045 42 Y HN 0.242 nan 8.280 nan 0.000 0.538 43 F N 0.865 120.909 119.950 0.156 0.000 2.739 43 F HA 0.346 4.873 4.527 0.000 0.000 0.345 43 F C -1.791 173.993 175.800 -0.025 0.000 1.373 43 F CA -2.220 55.791 58.000 0.019 0.000 1.160 43 F CB 0.461 39.456 39.000 -0.007 0.000 1.137 43 F HN -0.099 nan 8.300 nan 0.000 0.524 44 P HA -0.167 nan 4.420 nan 0.000 0.221 44 P C 1.291 178.682 177.300 0.150 0.000 1.155 44 P CA 1.493 64.668 63.100 0.126 0.000 0.812 44 P CB -0.077 31.661 31.700 0.062 0.000 0.801 45 H N -2.246 116.760 119.070 -0.108 0.000 2.563 45 H HA 0.129 4.685 4.556 0.000 0.000 0.272 45 H C 0.262 175.560 175.328 -0.051 0.000 1.005 45 H CA -0.152 55.815 56.048 -0.135 0.000 1.171 45 H CB -1.053 28.553 29.762 -0.260 0.000 1.351 45 H HN 0.056 nan 8.280 nan 0.000 0.602 46 F N 1.786 121.617 119.950 -0.199 0.000 2.450 46 F HA 0.329 4.856 4.527 0.000 0.000 0.328 46 F C 0.701 176.426 175.800 -0.126 0.000 1.068 46 F CA -1.949 55.924 58.000 -0.212 0.000 1.007 46 F CB 1.175 40.000 39.000 -0.292 0.000 1.251 46 F HN 0.112 nan 8.300 nan 0.000 0.492 47 N N 1.866 120.637 118.700 0.117 0.000 2.417 47 N HA 0.503 5.244 4.740 0.000 0.000 0.274 47 N C -1.541 173.926 175.510 -0.071 0.000 0.987 47 N CA -0.512 52.546 53.050 0.014 0.000 0.912 47 N CB 0.934 39.434 38.487 0.021 0.000 1.177 47 N HN 0.516 nan 8.380 nan 0.000 0.490 48 L N 2.313 123.480 121.223 -0.093 0.000 2.913 48 L HA 0.381 4.721 4.340 0.000 0.000 0.283 48 L C 1.019 177.888 176.870 -0.002 0.000 1.336 48 L CA -0.574 54.202 54.840 -0.106 0.000 0.815 48 L CB 0.375 42.254 42.059 -0.301 0.000 1.188 48 L HN 0.412 nan 8.230 nan 0.000 0.551 49 S N -1.605 114.106 115.700 0.020 0.000 2.335 49 S HA 0.012 4.483 4.470 0.000 0.000 0.217 49 S C 0.590 175.282 174.600 0.153 0.000 1.032 49 S CA 0.999 59.239 58.200 0.066 0.000 0.985 49 S CB -0.399 62.833 63.200 0.054 0.000 0.896 49 S HN 0.717 nan 8.310 nan 0.000 0.445 50 H N -0.858 118.210 119.070 -0.003 0.000 3.179 50 H HA 0.319 4.875 4.556 0.000 0.000 0.301 50 H C 0.202 175.523 175.328 -0.011 0.000 1.382 50 H CA 0.236 56.284 56.048 -0.000 0.000 1.605 50 H CB 0.356 30.119 29.762 0.002 0.000 2.343 50 H HN 0.662 nan 8.280 nan 0.000 0.372 51 G N 3.910 112.497 108.800 -0.356 0.000 2.283 51 G HA2 -0.296 3.664 3.960 0.000 0.000 0.280 51 G HA3 -0.296 3.664 3.960 0.000 0.000 0.280 51 G C 0.011 174.809 174.900 -0.170 0.000 1.029 51 G CA 0.788 45.694 45.100 -0.322 0.000 0.840 51 G HN 0.910 nan 8.290 nan 0.000 0.505 52 S N -0.929 114.698 115.700 -0.121 0.000 2.537 52 S HA 0.454 4.924 4.470 0.000 0.000 0.275 52 S C 0.912 175.448 174.600 -0.107 0.000 1.272 52 S CA 0.291 58.436 58.200 -0.090 0.000 1.050 52 S CB 2.016 65.172 63.200 -0.073 0.000 0.961 52 S HN 0.332 nan 8.310 nan 0.000 0.496 53 D N 2.076 122.429 120.400 -0.078 0.000 2.276 53 D HA -0.247 4.393 4.640 0.000 0.000 0.200 53 D C 1.734 177.973 176.300 -0.102 0.000 1.004 53 D CA 1.931 55.889 54.000 -0.070 0.000 0.898 53 D CB 0.030 40.810 40.800 -0.033 0.000 0.906 53 D HN 0.757 nan 8.370 nan 0.000 0.457 54 Q N -0.806 118.896 119.800 -0.163 0.000 1.994 54 Q HA -0.067 4.273 4.340 0.000 0.000 0.198 54 Q C 2.446 178.145 176.000 -0.501 0.000 0.976 54 Q CA 1.312 56.904 55.803 -0.352 0.000 0.828 54 Q CB -0.007 28.444 28.738 -0.478 0.000 0.894 54 Q HN 0.203 nan 8.270 nan 0.000 0.432 55 V N 1.405 121.062 119.914 -0.428 0.000 2.392 55 V HA -0.294 3.826 4.120 0.000 0.000 0.249 55 V C 2.193 178.191 176.094 -0.160 0.000 1.059 55 V CA 1.835 63.965 62.300 -0.283 0.000 1.051 55 V CB -0.496 31.245 31.823 -0.138 0.000 0.658 55 V HN 0.317 nan 8.190 nan 0.000 0.455 56 K N -0.136 120.178 120.400 -0.143 0.000 2.152 56 K HA -0.180 4.140 4.320 0.000 0.000 0.206 56 K C 2.121 178.672 176.600 -0.081 0.000 1.048 56 K CA 1.538 57.763 56.287 -0.103 0.000 0.933 56 K CB -0.224 32.218 32.500 -0.096 0.000 0.721 56 K HN 0.494 nan 8.250 nan 0.000 0.447 57 A N -0.444 122.331 122.820 -0.075 0.000 1.903 57 A HA -0.117 4.203 4.320 0.000 0.000 0.213 57 A C 1.831 179.411 177.584 -0.007 0.000 1.185 57 A CA 1.219 53.243 52.037 -0.022 0.000 0.628 57 A CB -0.593 18.419 19.000 0.019 0.000 0.830 57 A HN 0.371 nan 8.150 nan 0.000 0.446 58 H N 0.006 119.042 119.070 -0.057 0.000 2.357 58 H HA 0.004 4.560 4.556 0.000 0.000 0.301 58 H C 2.209 177.557 175.328 0.033 0.000 1.082 58 H CA 1.554 57.624 56.048 0.037 0.000 1.342 58 H CB -0.564 29.211 29.762 0.021 0.000 1.389 58 H HN 0.350 nan 8.280 nan 0.000 0.511 59 G N -0.300 108.410 108.800 -0.150 0.000 2.469 59 G HA2 -0.357 3.604 3.960 0.000 0.000 0.220 59 G HA3 -0.357 3.604 3.960 0.000 0.000 0.220 59 G C 1.717 176.556 174.900 -0.101 0.000 1.136 59 G CA 1.111 46.137 45.100 -0.122 0.000 0.759 59 G HN 0.422 nan 8.290 nan 0.000 0.562 60 Q N 0.439 120.187 119.800 -0.086 0.000 2.172 60 Q HA 0.059 4.399 4.340 0.000 0.000 0.200 60 Q C 2.412 178.387 176.000 -0.041 0.000 0.964 60 Q CA 1.363 57.136 55.803 -0.050 0.000 0.855 60 Q CB -0.154 28.560 28.738 -0.040 0.000 0.918 60 Q HN 0.494 nan 8.270 nan 0.000 0.444 61 K N -1.042 119.303 120.400 -0.092 0.000 2.155 61 K HA -0.033 4.287 4.320 0.000 0.000 0.203 61 K C 1.896 178.450 176.600 -0.076 0.000 1.052 61 K CA 1.072 57.316 56.287 -0.073 0.000 0.948 61 K CB 0.110 32.564 32.500 -0.077 0.000 0.728 61 K HN 0.050 nan 8.250 nan 0.000 0.448 62 V N 1.321 121.151 119.914 -0.140 0.000 2.323 62 V HA -0.214 3.907 4.120 0.000 0.000 0.244 62 V C 2.317 178.431 176.094 0.033 0.000 1.041 62 V CA 2.019 64.282 62.300 -0.061 0.000 1.025 62 V CB -0.460 31.320 31.823 -0.071 0.000 0.656 62 V HN 0.333 nan 8.190 nan 0.000 0.451 63 A N -0.073 122.796 122.820 0.083 0.000 1.902 63 A HA -0.244 4.077 4.320 0.000 0.000 0.217 63 A C 1.969 179.695 177.584 0.237 0.000 1.181 63 A CA 1.968 54.151 52.037 0.242 0.000 0.623 63 A CB -0.630 18.503 19.000 0.223 0.000 0.818 63 A HN 0.557 nan 8.150 nan 0.000 0.443 64 D N 0.295 120.774 120.400 0.132 0.000 2.144 64 D HA -0.088 4.553 4.640 0.000 0.000 0.199 64 D C 2.187 178.544 176.300 0.094 0.000 0.984 64 D CA 1.475 55.547 54.000 0.119 0.000 0.834 64 D CB -0.481 40.362 40.800 0.071 0.000 0.955 64 D HN 0.445 nan 8.370 nan 0.000 0.465 65 A N 0.722 123.576 122.820 0.056 0.000 1.940 65 A HA -0.126 4.195 4.320 0.000 0.000 0.219 65 A C 2.366 179.953 177.584 0.006 0.000 1.176 65 A CA 0.937 52.989 52.037 0.025 0.000 0.631 65 A CB -0.700 18.304 19.000 0.008 0.000 0.814 65 A HN 0.213 nan 8.150 nan 0.000 0.446 66 L N -0.929 120.281 121.223 -0.021 0.000 2.240 66 L HA -0.080 4.260 4.340 0.000 0.000 0.211 66 L C 2.575 179.340 176.870 -0.175 0.000 1.106 66 L CA 1.324 56.091 54.840 -0.122 0.000 0.793 66 L CB -0.514 41.329 42.059 -0.359 0.000 0.927 66 L HN 0.337 nan 8.230 nan 0.000 0.446 67 T N -0.494 114.072 114.554 0.020 0.000 2.788 67 T HA -0.231 4.119 4.350 0.000 0.000 0.268 67 T C 1.861 176.624 174.700 0.104 0.000 1.044 67 T CA 1.445 63.641 62.100 0.160 0.000 1.139 67 T CB -0.036 69.038 68.868 0.343 0.000 0.867 67 T HN 0.277 nan 8.240 nan 0.000 0.454 68 K N 1.252 121.720 120.400 0.114 0.000 2.031 68 K HA 0.080 4.401 4.320 0.000 0.000 0.205 68 K C 2.550 179.280 176.600 0.217 0.000 1.049 68 K CA 1.085 57.489 56.287 0.195 0.000 0.939 68 K CB -0.366 32.211 32.500 0.129 0.000 0.717 68 K HN 0.225 nan 8.250 nan 0.000 0.438 69 A N 0.879 123.769 122.820 0.115 0.000 1.908 69 A HA -0.117 4.203 4.320 0.000 0.000 0.218 69 A C 2.247 179.897 177.584 0.110 0.000 1.181 69 A CA 1.758 53.883 52.037 0.148 0.000 0.627 69 A CB -0.816 18.304 19.000 0.200 0.000 0.818 69 A HN 0.188 nan 8.150 nan 0.000 0.445 70 V N -0.334 119.543 119.914 -0.062 0.000 2.568 70 V HA -0.183 3.938 4.120 0.000 0.000 0.253 70 V C 2.447 178.476 176.094 -0.108 0.000 1.072 70 V CA 1.906 64.022 62.300 -0.306 0.000 1.084 70 V CB -0.952 30.614 31.823 -0.428 0.000 0.676 70 V HN 0.653 nan 8.190 nan 0.000 0.469 71 G N -2.586 106.214 108.800 -0.001 0.000 3.088 71 G HA2 -0.003 3.957 3.960 0.000 0.000 0.217 71 G HA3 -0.003 3.957 3.960 0.000 0.000 0.217 71 G C 0.802 175.655 174.900 -0.079 0.000 1.159 71 G CA -0.057 45.017 45.100 -0.044 0.000 0.760 71 G HN 0.622 nan 8.290 nan 0.000 0.550 72 H N 0.238 119.301 119.070 -0.012 0.000 2.651 72 H HA 0.243 4.799 4.556 0.000 0.000 0.241 72 H C 1.517 176.846 175.328 0.001 0.000 1.225 72 H CA -0.361 55.685 56.048 -0.003 0.000 0.942 72 H CB 0.459 30.223 29.762 0.003 0.000 1.996 72 H HN 0.159 nan 8.280 nan 0.000 0.600 73 L N -0.142 121.132 121.223 0.085 0.000 2.151 73 L HA -0.275 4.066 4.340 0.000 0.000 0.215 73 L C 1.447 178.348 176.870 0.053 0.000 1.084 73 L CA 1.751 56.622 54.840 0.052 0.000 0.764 73 L CB -0.147 41.911 42.059 -0.001 0.000 0.891 73 L HN 0.246 nan 8.230 nan 0.000 0.435 74 D N -0.999 119.432 120.400 0.051 0.000 2.137 74 D HA -0.106 4.535 4.640 0.000 0.000 0.202 74 D C 0.656 176.981 176.300 0.041 0.000 0.970 74 D CA 1.071 55.095 54.000 0.039 0.000 0.837 74 D CB 0.086 40.905 40.800 0.032 0.000 0.981 74 D HN 0.193 nan 8.370 nan 0.000 0.475 75 D N -0.307 120.129 120.400 0.059 0.000 2.432 75 D HA 0.135 4.775 4.640 0.000 0.000 0.265 75 D C 0.375 176.685 176.300 0.017 0.000 1.160 75 D CA -0.248 53.772 54.000 0.033 0.000 0.911 75 D CB 0.639 41.457 40.800 0.031 0.000 1.052 75 D HN -0.191 nan 8.370 nan 0.000 0.508 76 L N 4.718 125.946 121.223 0.008 0.000 2.072 76 L HA 0.195 4.535 4.340 0.000 0.000 0.205 76 L C -0.856 175.981 176.870 -0.055 0.000 1.079 76 L CA 1.213 56.047 54.840 -0.011 0.000 0.752 76 L CB -1.036 41.023 42.059 -0.000 0.000 0.906 76 L HN 0.380 nan 8.230 nan 0.000 0.436 77 P HA -0.139 nan 4.420 nan 0.000 0.214 77 P C 1.601 178.855 177.300 -0.077 0.000 1.163 77 P CA 1.831 64.890 63.100 -0.069 0.000 0.889 77 P CB -0.225 31.444 31.700 -0.052 0.000 0.790 78 G N -0.084 108.673 108.800 -0.072 0.000 2.414 78 G HA2 -0.246 3.714 3.960 0.000 0.000 0.215 78 G HA3 -0.246 3.714 3.960 0.000 0.000 0.215 78 G C 1.696 176.514 174.900 -0.138 0.000 1.188 78 G CA 1.113 46.162 45.100 -0.086 0.000 0.783 78 G HN 0.308 nan 8.290 nan 0.000 0.537 79 A N 0.611 123.311 122.820 -0.200 0.000 1.954 79 A HA -0.119 4.201 4.320 0.000 0.000 0.222 79 A C 2.369 179.840 177.584 -0.188 0.000 1.199 79 A CA 1.850 53.697 52.037 -0.317 0.000 0.657 79 A CB -0.495 18.328 19.000 -0.294 0.000 0.823 79 A HN 0.399 nan 8.150 nan 0.000 0.463 80 L N -1.335 119.811 121.223 -0.128 0.000 2.509 80 L HA -0.017 4.323 4.340 0.000 0.000 0.222 80 L C 2.134 178.953 176.870 -0.084 0.000 1.123 80 L CA 0.502 55.282 54.840 -0.099 0.000 0.856 80 L CB -0.339 41.654 42.059 -0.109 0.000 0.985 80 L HN 0.395 nan 8.230 nan 0.000 0.456 81 S N 1.045 116.693 115.700 -0.086 0.000 2.600 81 S HA -0.460 4.011 4.470 0.000 0.000 0.462 81 S C 1.779 176.340 174.600 -0.065 0.000 1.124 81 S CA 2.594 60.753 58.200 -0.070 0.000 2.567 81 S CB -0.793 62.372 63.200 -0.058 0.000 1.938 81 S HN 0.656 nan 8.310 nan 0.000 0.503 82 A N -0.115 122.677 122.820 -0.046 0.000 2.147 82 A HA 0.439 4.759 4.320 0.000 0.000 0.211 82 A C 1.961 179.540 177.584 -0.008 0.000 1.160 82 A CA 0.474 52.490 52.037 -0.035 0.000 0.781 82 A CB -0.251 18.741 19.000 -0.012 0.000 0.842 82 A HN 0.470 nan 8.150 nan 0.000 0.475 83 L N 0.527 121.756 121.223 0.010 0.000 2.131 83 L HA -0.182 4.158 4.340 0.000 0.000 0.210 83 L C 3.046 179.982 176.870 0.111 0.000 1.092 83 L CA 1.615 56.512 54.840 0.095 0.000 0.759 83 L CB -0.388 41.688 42.059 0.028 0.000 0.903 83 L HN 0.637 nan 8.230 nan 0.000 0.435 84 S N -0.836 114.834 115.700 -0.050 0.000 2.345 84 S HA -0.214 4.257 4.470 0.000 0.000 0.220 84 S C 1.622 176.121 174.600 -0.168 0.000 1.031 84 S CA 1.317 59.443 58.200 -0.125 0.000 0.996 84 S CB -0.462 62.630 63.200 -0.179 0.000 0.882 84 S HN 0.397 nan 8.310 nan 0.000 0.445 85 D N 1.257 121.513 120.400 -0.240 0.000 2.178 85 D HA -0.028 4.612 4.640 0.000 0.000 0.201 85 D C 1.909 178.028 176.300 -0.300 0.000 0.980 85 D CA 0.983 54.693 54.000 -0.484 0.000 0.842 85 D CB -0.210 40.312 40.800 -0.462 0.000 0.948 85 D HN 0.367 nan 8.370 nan 0.000 0.472 86 L N 0.015 121.176 121.223 -0.104 0.000 2.465 86 L HA -0.139 4.202 4.340 0.000 0.000 0.224 86 L C 1.788 178.561 176.870 -0.161 0.000 1.145 86 L CA 0.996 55.795 54.840 -0.068 0.000 0.834 86 L CB 0.044 42.102 42.059 -0.001 0.000 0.944 86 L HN -0.001 nan 8.230 nan 0.000 0.451 87 H N -1.845 117.179 119.070 -0.077 0.000 2.355 87 H HA 0.191 4.747 4.556 0.000 0.000 0.312 87 H C 2.016 177.302 175.328 -0.070 0.000 1.051 87 H CA 0.911 56.950 56.048 -0.014 0.000 1.389 87 H CB -0.110 29.687 29.762 0.059 0.000 1.455 87 H HN 0.316 nan 8.280 nan 0.000 0.575 88 A N 1.310 124.022 122.820 -0.181 0.000 1.823 88 A HA -0.132 4.188 4.320 0.000 0.000 0.214 88 A C 0.916 178.499 177.584 -0.001 0.000 1.227 88 A CA 1.427 53.155 52.037 -0.515 0.000 0.616 88 A CB -1.142 17.364 19.000 -0.823 0.000 0.874 88 A HN 0.717 nan 8.150 nan 0.000 0.455 89 H N -1.593 117.449 119.070 -0.046 0.000 2.970 89 H HA 0.529 5.085 4.556 0.000 0.000 0.226 89 H C 0.080 175.423 175.328 0.025 0.000 1.909 89 H CA 0.654 56.728 56.048 0.044 0.000 1.388 89 H CB 0.376 30.158 29.762 0.033 0.000 1.773 89 H HN 0.458 nan 8.280 nan 0.000 0.559 90 K N 1.462 121.958 120.400 0.160 0.000 3.007 90 K HA 0.005 4.325 4.320 0.000 0.000 0.285 90 K C 0.811 177.438 176.600 0.043 0.000 2.911 90 K CA 0.430 56.767 56.287 0.083 0.000 1.590 90 K CB -0.646 31.883 32.500 0.048 0.000 3.131 90 K HN 0.326 nan 8.250 nan 0.000 0.338 91 L N 2.048 123.270 121.223 -0.001 0.000 2.291 91 L HA 0.285 4.625 4.340 0.000 0.000 0.214 91 L C 0.167 177.103 176.870 0.110 0.000 1.120 91 L CA 0.824 55.667 54.840 0.005 0.000 0.799 91 L CB -0.442 41.561 42.059 -0.093 0.000 0.925 91 L HN 0.313 nan 8.230 nan 0.000 0.446 92 R N 0.006 120.600 120.500 0.156 0.000 3.205 92 R HA -0.126 4.214 4.340 0.000 0.000 0.249 92 R C -0.673 175.819 176.300 0.321 0.000 0.937 92 R CA -0.168 56.099 56.100 0.279 0.000 0.641 92 R CB -2.035 28.392 30.300 0.212 0.000 1.114 92 R HN 0.068 nan 8.270 nan 0.000 0.451 93 V N 1.663 121.762 119.914 0.308 0.000 2.479 93 V HA -0.016 4.104 4.120 0.000 0.000 0.281 93 V C 1.166 177.471 176.094 0.351 0.000 1.031 93 V CA -0.023 62.397 62.300 0.201 0.000 1.038 93 V CB 1.014 32.888 31.823 0.085 0.000 0.981 93 V HN 0.249 nan 8.190 nan 0.000 0.478 94 D N 7.055 127.602 120.400 0.245 0.000 2.472 94 D HA 0.037 4.677 4.640 0.000 0.000 0.237 94 D C -1.575 174.886 176.300 0.270 0.000 1.141 94 D CA -1.329 52.799 54.000 0.213 0.000 0.875 94 D CB 1.845 42.752 40.800 0.178 0.000 1.192 94 D HN 0.257 nan 8.370 nan 0.000 0.450 95 P HA -0.059 nan 4.420 nan 0.000 0.223 95 P C 1.385 178.853 177.300 0.280 0.000 1.151 95 P CA 0.269 63.609 63.100 0.399 0.000 0.787 95 P CB 0.380 32.220 31.700 0.233 0.000 0.788 96 V N 0.143 120.132 119.914 0.126 0.000 2.515 96 V HA -0.199 3.922 4.120 0.000 0.000 0.250 96 V C 1.784 177.858 176.094 -0.034 0.000 1.058 96 V CA 1.653 63.975 62.300 0.036 0.000 1.064 96 V CB -1.249 30.575 31.823 0.002 0.000 0.675 96 V HN 0.144 nan 8.190 nan 0.000 0.461 97 N N 0.227 118.884 118.700 -0.072 0.000 2.348 97 N HA -0.130 4.610 4.740 0.000 0.000 0.185 97 N C 1.474 176.790 175.510 -0.323 0.000 1.019 97 N CA 1.305 54.223 53.050 -0.219 0.000 0.880 97 N CB -0.449 37.859 38.487 -0.299 0.000 0.965 97 N HN 0.496 nan 8.380 nan 0.000 0.437 98 F N 1.222 121.135 119.950 -0.061 0.000 2.187 98 F HA -0.036 4.491 4.527 0.000 0.000 0.295 98 F C 2.248 177.992 175.800 -0.092 0.000 1.091 98 F CA 0.744 58.699 58.000 -0.075 0.000 1.308 98 F CB -0.306 38.650 39.000 -0.074 0.000 1.030 98 F HN 0.005 nan 8.300 nan 0.000 0.487 99 K N 1.366 121.803 120.400 0.062 0.000 2.097 99 K HA -0.132 4.188 4.320 0.000 0.000 0.206 99 K C 1.532 178.052 176.600 -0.133 0.000 1.049 99 K CA 1.809 58.077 56.287 -0.032 0.000 0.933 99 K CB -0.970 31.498 32.500 -0.054 0.000 0.717 99 K HN 0.348 nan 8.250 nan 0.000 0.442 100 L N 0.026 121.103 121.223 -0.245 0.000 2.240 100 L HA 0.044 4.384 4.340 0.000 0.000 0.211 100 L C 2.157 178.938 176.870 -0.147 0.000 1.106 100 L CA 0.317 54.910 54.840 -0.412 0.000 0.793 100 L CB -0.412 41.166 42.059 -0.802 0.000 0.927 100 L HN 0.190 nan 8.230 nan 0.000 0.446 101 L N -1.074 120.090 121.223 -0.099 0.000 2.492 101 L HA 0.022 4.362 4.340 0.000 0.000 0.223 101 L C 2.229 179.105 176.870 0.009 0.000 1.132 101 L CA 1.213 56.027 54.840 -0.044 0.000 0.850 101 L CB -0.169 41.842 42.059 -0.080 0.000 0.966 101 L HN 0.035 nan 8.230 nan 0.000 0.454 102 S N -1.690 114.027 115.700 0.028 0.000 2.387 102 S HA -0.118 4.352 4.470 0.000 0.000 0.221 102 S C 1.907 176.587 174.600 0.134 0.000 1.041 102 S CA 0.766 59.000 58.200 0.057 0.000 0.959 102 S CB -0.539 62.685 63.200 0.041 0.000 0.843 102 S HN 0.645 nan 8.310 nan 0.000 0.488 103 H N 0.759 119.840 119.070 0.019 0.000 2.457 103 H HA -0.025 4.531 4.556 0.001 0.000 0.294 103 H C 1.362 176.720 175.328 0.051 0.000 1.064 103 H CA 1.445 57.524 56.048 0.052 0.000 1.330 103 H CB -0.260 29.535 29.762 0.055 0.000 1.395 103 H HN 0.387 nan 8.280 nan 0.000 0.541 104 C N 0.511 119.925 119.300 0.189 0.000 2.514 104 C HA 0.041 4.502 4.460 0.000 0.000 0.271 104 C C 2.652 177.638 174.990 -0.008 0.000 1.399 104 C CA -0.147 58.908 59.018 0.061 0.000 1.765 104 C CB -0.803 27.012 27.740 0.125 0.000 1.893 104 C HN 0.458 nan 8.230 nan 0.000 0.531 105 L N 0.108 121.344 121.223 0.022 0.000 2.168 105 L HA 0.170 4.510 4.340 0.000 0.000 0.203 105 L C 2.151 179.021 176.870 -0.001 0.000 1.078 105 L CA 1.605 56.461 54.840 0.027 0.000 0.780 105 L CB -0.807 41.293 42.059 0.068 0.000 0.939 105 L HN 0.081 nan 8.230 nan 0.000 0.451 106 L N -0.875 120.360 121.223 0.021 0.000 1.989 106 L HA -0.174 4.166 4.340 0.000 0.000 0.211 106 L C 2.538 179.280 176.870 -0.213 0.000 1.071 106 L CA 1.692 56.533 54.840 0.001 0.000 0.749 106 L CB -0.997 41.127 42.059 0.108 0.000 0.890 106 L HN 0.070 nan 8.230 nan 0.000 0.431 107 V N -1.098 118.677 119.914 -0.232 0.000 2.453 107 V HA -0.343 3.777 4.120 0.000 0.000 0.252 107 V C 2.420 178.337 176.094 -0.295 0.000 1.068 107 V CA 2.098 64.218 62.300 -0.300 0.000 1.070 107 V CB -1.046 30.596 31.823 -0.302 0.000 0.664 107 V HN 0.516 nan 8.190 nan 0.000 0.461 108 T N 0.500 114.918 114.554 -0.227 0.000 2.643 108 T HA -0.121 4.230 4.350 0.000 0.000 0.264 108 T C 1.889 176.400 174.700 -0.316 0.000 1.045 108 T CA 1.716 63.695 62.100 -0.203 0.000 1.155 108 T CB -0.345 68.422 68.868 -0.168 0.000 0.863 108 T HN 0.335 nan 8.240 nan 0.000 0.420 109 L N 0.890 121.864 121.223 -0.415 0.000 2.051 109 L HA -0.233 4.108 4.340 0.000 0.000 0.214 109 L C 2.986 179.505 176.870 -0.586 0.000 1.076 109 L CA 1.555 56.078 54.840 -0.529 0.000 0.758 109 L CB -0.796 41.024 42.059 -0.398 0.000 0.890 109 L HN 0.264 nan 8.230 nan 0.000 0.433 110 A N -0.045 122.241 122.820 -0.890 0.000 1.873 110 A HA -0.085 4.236 4.320 0.000 0.000 0.215 110 A C 2.577 179.906 177.584 -0.426 0.000 1.186 110 A CA 1.528 53.019 52.037 -0.909 0.000 0.616 110 A CB -0.749 17.692 19.000 -0.932 0.000 0.823 110 A HN 0.384 nan 8.150 nan 0.000 0.442 111 A N -0.885 121.694 122.820 -0.401 0.000 1.986 111 A HA -0.210 4.110 4.320 0.000 0.000 0.220 111 A C 1.876 179.136 177.584 -0.540 0.000 1.171 111 A CA 2.081 53.871 52.037 -0.411 0.000 0.640 111 A CB -0.774 17.965 19.000 -0.435 0.000 0.811 111 A HN 0.729 nan 8.150 nan 0.000 0.451 112 H N -2.049 116.897 119.070 -0.207 0.000 2.595 112 H HA 0.143 4.699 4.556 0.000 0.000 0.265 112 H C 0.677 176.005 175.328 -0.001 0.000 0.953 112 H CA 0.978 56.950 56.048 -0.126 0.000 1.197 112 H CB 0.104 29.740 29.762 -0.210 0.000 1.438 112 H HN 0.931 nan 8.280 nan 0.000 0.531 113 H N -2.079 116.936 119.070 -0.092 0.000 2.779 113 H HA 0.224 4.780 4.556 0.000 0.000 0.230 113 H C -2.323 173.013 175.328 0.012 0.000 1.365 113 H CA -1.957 54.081 56.048 -0.018 0.000 1.086 113 H CB 0.737 30.515 29.762 0.027 0.000 2.038 113 H HN 0.080 nan 8.280 nan 0.000 0.558 114 P HA -0.240 nan 4.420 nan 0.000 0.219 114 P C 0.974 178.317 177.300 0.072 0.000 1.146 114 P CA 1.429 64.569 63.100 0.067 0.000 0.808 114 P CB 0.402 32.108 31.700 0.011 0.000 0.779 115 D N 0.279 120.700 120.400 0.033 0.000 2.088 115 D HA -0.174 4.466 4.640 0.000 0.000 0.191 115 D C 0.865 177.154 176.300 -0.018 0.000 0.992 115 D CA 1.076 55.078 54.000 0.005 0.000 0.831 115 D CB -1.032 39.764 40.800 -0.006 0.000 0.973 115 D HN 0.166 nan 8.370 nan 0.000 0.447 116 D N -0.946 119.396 120.400 -0.097 0.000 2.514 116 D HA 0.144 4.784 4.640 0.000 0.000 0.267 116 D C -1.336 174.870 176.300 -0.157 0.000 1.165 116 D CA -0.597 53.300 54.000 -0.172 0.000 0.958 116 D CB -0.227 40.410 40.800 -0.272 0.000 0.992 116 D HN 0.017 nan 8.370 nan 0.000 0.506 117 F N 3.545 123.419 119.950 -0.126 0.000 2.520 117 F HA 0.183 4.710 4.527 0.001 0.000 0.371 117 F C -0.586 175.230 175.800 0.026 0.000 1.540 117 F CA -0.857 57.137 58.000 -0.010 0.000 1.091 117 F CB -0.216 38.815 39.000 0.052 0.000 1.488 117 F HN 0.006 nan 8.300 nan 0.000 0.538 118 N N 0.531 119.163 118.700 -0.113 0.000 2.326 118 N HA 0.271 5.012 4.740 0.000 0.000 0.239 118 N C -2.109 173.299 175.510 -0.170 0.000 1.301 118 N CA -1.422 51.568 53.050 -0.100 0.000 0.909 118 N CB -0.156 38.300 38.487 -0.053 0.000 1.156 118 N HN 0.006 nan 8.380 nan 0.000 0.462 119 P HA -0.125 nan 4.420 nan 0.000 0.217 119 P C 0.747 177.991 177.300 -0.094 0.000 1.148 119 P CA 1.411 64.462 63.100 -0.081 0.000 0.828 119 P CB 0.119 31.787 31.700 -0.054 0.000 0.783 120 S N -0.701 114.954 115.700 -0.074 0.000 2.338 120 S HA -0.110 4.360 4.470 0.000 0.000 0.218 120 S C 2.033 176.607 174.600 -0.043 0.000 1.032 120 S CA 1.287 59.456 58.200 -0.052 0.000 0.999 120 S CB -1.319 61.860 63.200 -0.035 0.000 0.905 120 S HN -0.048 nan 8.310 nan 0.000 0.439 121 V N 1.924 121.804 119.914 -0.057 0.000 2.332 121 V HA -0.271 3.849 4.120 0.000 0.000 0.248 121 V C 2.248 178.327 176.094 -0.025 0.000 1.055 121 V CA 2.263 64.549 62.300 -0.023 0.000 1.038 121 V CB -0.914 30.902 31.823 -0.011 0.000 0.651 121 V HN 0.665 nan 8.190 nan 0.000 0.450 122 H N 0.103 118.965 119.070 -0.346 0.000 2.352 122 H HA -0.191 4.366 4.556 0.001 0.000 0.299 122 H C 2.205 177.479 175.328 -0.091 0.000 1.097 122 H CA 1.433 57.255 56.048 -0.375 0.000 1.311 122 H CB 0.099 29.524 29.762 -0.562 0.000 1.377 122 H HN 0.436 nan 8.280 nan 0.000 0.504 123 A N 0.296 123.124 122.820 0.013 0.000 1.930 123 A HA -0.140 4.181 4.320 0.000 0.000 0.217 123 A C 2.569 180.186 177.584 0.055 0.000 1.175 123 A CA 1.452 53.475 52.037 -0.022 0.000 0.627 123 A CB -0.542 18.412 19.000 -0.078 0.000 0.815 123 A HN 0.625 nan 8.150 nan 0.000 0.443 124 S N 0.233 115.973 115.700 0.066 0.000 2.387 124 S HA -0.002 4.468 4.470 0.000 0.000 0.226 124 S C 1.787 176.482 174.600 0.158 0.000 1.026 124 S CA 1.167 59.419 58.200 0.087 0.000 0.972 124 S CB -0.545 62.691 63.200 0.061 0.000 0.814 124 S HN 0.439 nan 8.310 nan 0.000 0.477 125 L N 1.611 122.956 121.223 0.204 0.000 2.141 125 L HA -0.096 4.244 4.340 0.000 0.000 0.209 125 L C 2.576 179.618 176.870 0.287 0.000 1.094 125 L CA 1.647 56.669 54.840 0.304 0.000 0.763 125 L CB -0.628 41.643 42.059 0.353 0.000 0.908 125 L HN 0.346 nan 8.230 nan 0.000 0.437 126 D N 0.193 120.736 120.400 0.239 0.000 2.117 126 D HA -0.210 4.430 4.640 0.000 0.000 0.197 126 D C 2.123 178.494 176.300 0.118 0.000 0.987 126 D CA 1.420 55.532 54.000 0.186 0.000 0.829 126 D CB 0.221 41.132 40.800 0.185 0.000 0.961 126 D HN 0.153 nan 8.370 nan 0.000 0.460 127 K N -0.643 119.828 120.400 0.120 0.000 2.025 127 K HA -0.092 4.228 4.320 0.000 0.000 0.207 127 K C 2.085 178.754 176.600 0.115 0.000 1.049 127 K CA 0.933 57.273 56.287 0.089 0.000 0.933 127 K CB -0.476 32.072 32.500 0.079 0.000 0.714 127 K HN 0.181 nan 8.250 nan 0.000 0.438 128 F N 2.651 122.605 119.950 0.008 0.000 2.063 128 F HA -0.252 4.275 4.527 0.000 0.000 0.298 128 F C 1.705 177.484 175.800 -0.035 0.000 1.109 128 F CA 1.568 59.556 58.000 -0.020 0.000 1.212 128 F CB -0.560 38.426 39.000 -0.024 0.000 0.973 128 F HN -0.105 nan 8.300 nan 0.000 0.480 129 L N -0.033 121.027 121.223 -0.273 0.000 2.056 129 L HA -0.113 4.228 4.340 0.000 0.000 0.207 129 L C 2.852 179.588 176.870 -0.224 0.000 1.078 129 L CA 1.108 55.708 54.840 -0.399 0.000 0.749 129 L CB -1.389 40.555 42.059 -0.192 0.000 0.901 129 L HN 0.258 nan 8.230 nan 0.000 0.433 130 A N 0.359 123.118 122.820 -0.101 0.000 1.940 130 A HA -0.278 4.042 4.320 0.000 0.000 0.219 130 A C 2.055 179.571 177.584 -0.113 0.000 1.176 130 A CA 2.302 54.292 52.037 -0.078 0.000 0.631 130 A CB -0.910 18.072 19.000 -0.030 0.000 0.814 130 A HN 0.538 nan 8.150 nan 0.000 0.446 131 N N -0.520 118.115 118.700 -0.108 0.000 2.106 131 N HA -0.122 4.618 4.740 0.000 0.000 0.188 131 N C 1.421 176.830 175.510 -0.168 0.000 1.029 131 N CA 1.481 54.473 53.050 -0.097 0.000 0.848 131 N CB -0.124 38.351 38.487 -0.020 0.000 1.007 131 N HN 0.161 nan 8.380 nan 0.000 0.423 132 V N -0.018 119.729 119.914 -0.278 0.000 2.626 132 V HA -0.148 3.972 4.120 0.000 0.000 0.252 132 V C 2.044 177.952 176.094 -0.310 0.000 1.067 132 V CA 1.418 63.523 62.300 -0.324 0.000 1.081 132 V CB -0.363 31.142 31.823 -0.531 0.000 0.686 132 V HN 0.337 nan 8.190 nan 0.000 0.468 133 S N 0.485 116.008 115.700 -0.294 0.000 2.357 133 S HA -0.170 4.300 4.470 0.000 0.000 0.221 133 S C 2.238 176.579 174.600 -0.432 0.000 1.031 133 S CA 1.738 59.703 58.200 -0.391 0.000 0.982 133 S CB -0.514 62.545 63.200 -0.235 0.000 0.853 133 S HN 0.826 nan 8.310 nan 0.000 0.458 134 T N 1.604 116.001 114.554 -0.262 0.000 2.737 134 T HA -0.107 4.243 4.350 0.000 0.000 0.269 134 T C 1.820 176.381 174.700 -0.230 0.000 1.040 134 T CA 1.394 63.370 62.100 -0.205 0.000 1.142 134 T CB -0.985 67.809 68.868 -0.122 0.000 0.861 134 T HN 0.169 nan 8.240 nan 0.000 0.456 135 V N 2.055 121.830 119.914 -0.231 0.000 2.233 135 V HA -0.120 4.000 4.120 0.000 0.000 0.247 135 V C 2.766 178.691 176.094 -0.283 0.000 1.050 135 V CA 1.706 63.877 62.300 -0.214 0.000 1.010 135 V CB -0.834 30.878 31.823 -0.185 0.000 0.637 135 V HN 0.464 nan 8.190 nan 0.000 0.444 136 L N 0.670 121.659 121.223 -0.391 0.000 2.261 136 L HA -0.124 4.216 4.340 0.000 0.000 0.216 136 L C 2.119 178.676 176.870 -0.520 0.000 1.114 136 L CA 1.993 56.557 54.840 -0.460 0.000 0.777 136 L CB -0.853 40.830 42.059 -0.627 0.000 0.910 136 L HN 0.656 nan 8.230 nan 0.000 0.440 137 T N -6.911 107.315 114.554 -0.547 0.000 3.174 137 T HA 0.154 4.504 4.350 0.000 0.000 0.269 137 T C 1.470 176.031 174.700 -0.232 0.000 1.017 137 T CA -0.033 61.802 62.100 -0.442 0.000 0.899 137 T CB 0.796 69.484 68.868 -0.299 0.000 1.077 137 T HN -0.054 nan 8.240 nan 0.000 0.552 138 S N 1.419 116.987 115.700 -0.219 0.000 2.388 138 S HA 0.149 4.620 4.470 0.000 0.000 0.223 138 S C 1.520 176.076 174.600 -0.074 0.000 1.034 138 S CA 0.439 58.576 58.200 -0.105 0.000 0.963 138 S CB -0.160 62.980 63.200 -0.101 0.000 0.827 138 S HN 0.351 nan 8.310 nan 0.000 0.481 139 K N 0.840 121.151 120.400 -0.149 0.000 2.743 139 K HA 0.111 4.432 4.320 0.000 0.000 0.219 139 K C 0.350 176.943 176.600 -0.012 0.000 1.003 139 K CA 0.072 56.310 56.287 -0.081 0.000 1.156 139 K CB -0.330 32.070 32.500 -0.167 0.000 0.932 139 K HN 0.309 nan 8.250 nan 0.000 0.490 140 Y N 0.800 121.127 120.300 0.045 0.000 2.509 140 Y HA -0.033 4.518 4.550 0.001 0.000 0.293 140 Y C 0.576 176.518 175.900 0.070 0.000 1.133 140 Y CA 0.427 58.568 58.100 0.067 0.000 1.283 140 Y CB 0.206 38.688 38.460 0.035 0.000 1.001 140 Y HN 0.087 nan 8.280 nan 0.000 0.555 141 R N 0.000 120.622 120.500 0.204 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.178 56.100 0.130 0.000 0.921 141 R CB 0.000 30.366 30.300 0.110 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535