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 1hgb_1_C 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 0.000 176.099 176.094 0.009 0.000 1.182 1 V CA 0.000 62.298 62.300 -0.002 0.000 1.235 1 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 2 L N 4.334 125.569 121.223 0.020 0.000 2.290 2 L HA 0.564 4.922 4.340 0.031 0.000 0.284 2 L C 0.793 177.673 176.870 0.017 0.000 1.078 2 L CA -0.069 54.789 54.840 0.030 0.000 0.815 2 L CB 1.803 43.896 42.059 0.057 0.000 1.162 2 L HN 0.855 nan 8.230 nan 0.000 0.435 3 S N 2.828 118.535 115.700 0.011 0.000 2.645 3 S HA 0.356 4.844 4.470 0.031 0.000 0.266 3 S C -1.985 172.616 174.600 0.002 0.000 1.258 3 S CA -1.266 56.936 58.200 0.004 0.000 0.990 3 S CB 1.052 64.251 63.200 -0.001 0.000 0.967 3 S HN 0.406 nan 8.310 nan 0.000 0.556 4 P HA 0.095 nan 4.420 nan 0.000 0.226 4 P C 1.090 178.385 177.300 -0.008 0.000 1.153 4 P CA 1.139 64.236 63.100 -0.004 0.000 0.777 4 P CB -0.178 31.520 31.700 -0.004 0.000 0.794 5 A N -0.338 122.478 122.820 -0.008 0.000 1.935 5 A HA -0.104 4.235 4.320 0.031 0.000 0.214 5 A C 1.955 179.530 177.584 -0.015 0.000 1.178 5 A CA 1.253 53.283 52.037 -0.012 0.000 0.640 5 A CB -1.009 17.985 19.000 -0.011 0.000 0.825 5 A HN 0.023 nan 8.150 nan 0.000 0.447 6 D N 0.548 120.943 120.400 -0.009 0.000 2.104 6 D HA -0.146 4.513 4.640 0.031 0.000 0.194 6 D C 1.856 178.139 176.300 -0.028 0.000 0.994 6 D CA 1.405 55.400 54.000 -0.007 0.000 0.830 6 D CB -0.264 40.545 40.800 0.014 0.000 0.959 6 D HN 0.466 nan 8.370 nan 0.000 0.452 7 K N 0.222 120.608 120.400 -0.024 0.000 2.063 7 K HA -0.096 4.243 4.320 0.031 0.000 0.208 7 K C 2.206 178.771 176.600 -0.057 0.000 1.048 7 K CA 1.189 57.448 56.287 -0.046 0.000 0.928 7 K CB -0.438 32.048 32.500 -0.023 0.000 0.713 7 K HN 0.097 nan 8.250 nan 0.000 0.442 8 T N 1.734 116.267 114.554 -0.036 0.000 2.674 8 T HA -0.109 4.260 4.350 0.031 0.000 0.265 8 T C 1.622 176.303 174.700 -0.032 0.000 1.039 8 T CA 1.553 63.636 62.100 -0.029 0.000 1.150 8 T CB -0.352 68.504 68.868 -0.019 0.000 0.864 8 T HN 0.197 nan 8.240 nan 0.000 0.427 9 N N 1.191 119.872 118.700 -0.032 0.000 2.060 9 N HA -0.132 4.627 4.740 0.031 0.000 0.195 9 N C 2.077 177.564 175.510 -0.038 0.000 1.028 9 N CA 1.592 54.624 53.050 -0.029 0.000 0.861 9 N CB -0.915 37.555 38.487 -0.029 0.000 1.029 9 N HN 0.475 nan 8.380 nan 0.000 0.428 10 V N -1.268 118.591 119.914 -0.091 0.000 2.591 10 V HA 0.017 4.155 4.120 0.031 0.000 0.249 10 V C 1.850 177.876 176.094 -0.112 0.000 1.053 10 V CA 1.219 63.416 62.300 -0.172 0.000 1.068 10 V CB -0.324 31.223 31.823 -0.459 0.000 0.689 10 V HN 0.117 nan 8.190 nan 0.000 0.462 11 K N 1.010 121.353 120.400 -0.094 0.000 2.097 11 K HA 0.010 4.349 4.320 0.031 0.000 0.206 11 K C 2.425 179.044 176.600 0.031 0.000 1.049 11 K CA 1.484 57.752 56.287 -0.033 0.000 0.933 11 K CB -0.469 32.006 32.500 -0.042 0.000 0.717 11 K HN 0.629 nan 8.250 nan 0.000 0.442 12 A N 1.742 124.569 122.820 0.013 0.000 1.855 12 A HA -0.101 4.237 4.320 0.031 0.000 0.215 12 A C 2.440 180.054 177.584 0.050 0.000 1.191 12 A CA 1.894 53.945 52.037 0.024 0.000 0.613 12 A CB -0.752 18.254 19.000 0.010 0.000 0.829 12 A HN 0.307 nan 8.150 nan 0.000 0.442 13 A N -1.608 121.254 122.820 0.071 0.000 1.883 13 A HA -0.229 4.110 4.320 0.031 0.000 0.217 13 A C 2.172 179.829 177.584 0.122 0.000 1.186 13 A CA 1.500 53.603 52.037 0.111 0.000 0.624 13 A CB -0.970 18.115 19.000 0.141 0.000 0.822 13 A HN 0.832 nan 8.150 nan 0.000 0.444 14 W N 0.553 121.832 121.300 -0.034 0.000 2.402 14 W HA -0.087 4.593 4.660 0.032 0.000 0.286 14 W C 2.093 178.591 176.519 -0.035 0.000 1.221 14 W CA 1.266 58.589 57.345 -0.036 0.000 1.257 14 W CB -0.281 29.120 29.460 -0.098 0.000 1.120 14 W HN 0.411 nan 8.180 nan 0.000 0.551 15 G N 0.648 109.480 108.800 0.054 0.000 2.422 15 G HA2 -0.237 3.742 3.960 0.031 0.000 0.218 15 G HA3 -0.237 3.742 3.960 0.031 0.000 0.218 15 G C 1.617 176.461 174.900 -0.093 0.000 1.140 15 G CA 0.549 45.638 45.100 -0.018 0.000 0.775 15 G HN 0.002 nan 8.290 nan 0.000 0.545 16 K N 0.456 120.812 120.400 -0.073 0.000 2.057 16 K HA -0.002 4.337 4.320 0.031 0.000 0.207 16 K C 2.676 179.202 176.600 -0.123 0.000 1.049 16 K CA 0.698 56.952 56.287 -0.056 0.000 0.931 16 K CB -0.886 31.617 32.500 0.005 0.000 0.714 16 K HN 0.253 nan 8.250 nan 0.000 0.440 17 V N 0.624 120.380 119.914 -0.264 0.000 2.324 17 V HA -0.255 3.883 4.120 0.031 0.000 0.250 17 V C 1.914 177.705 176.094 -0.505 0.000 1.060 17 V CA 1.837 63.853 62.300 -0.473 0.000 1.042 17 V CB -1.364 29.888 31.823 -0.952 0.000 0.650 17 V HN 0.602 nan 8.190 nan 0.000 0.450 18 G N 0.261 108.788 108.800 -0.455 0.000 2.672 18 G HA2 -0.377 3.602 3.960 0.031 0.000 0.324 18 G HA3 -0.377 3.602 3.960 0.031 0.000 0.324 18 G C 1.057 175.700 174.900 -0.428 0.000 1.286 18 G CA 0.915 45.801 45.100 -0.355 0.000 1.004 18 G HN 1.300 nan 8.290 nan 0.000 0.548 19 A N -0.683 121.857 122.820 -0.466 0.000 2.239 19 A HA 0.242 4.581 4.320 0.031 0.000 0.209 19 A C 1.714 178.898 177.584 -0.667 0.000 1.171 19 A CA 1.838 53.578 52.037 -0.495 0.000 0.768 19 A CB -0.468 18.270 19.000 -0.437 0.000 0.790 19 A HN 0.690 nan 8.150 nan 0.000 0.478 20 H N -1.175 117.588 119.070 -0.510 0.000 2.553 20 H HA 0.227 4.801 4.556 0.031 0.000 0.276 20 H C 2.473 177.331 175.328 -0.783 0.000 0.979 20 H CA 0.669 56.283 56.048 -0.724 0.000 1.268 20 H CB -0.430 28.596 29.762 -1.227 0.000 1.450 20 H HN 0.494 nan 8.280 nan 0.000 0.527 21 A N 1.484 123.903 122.820 -0.668 0.000 1.899 21 A HA -0.343 3.996 4.320 0.031 0.000 0.230 21 A C 2.772 180.277 177.584 -0.132 0.000 1.593 21 A CA 2.731 54.514 52.037 -0.424 0.000 0.728 21 A CB -1.578 17.297 19.000 -0.209 0.000 0.848 21 A HN 0.503 nan 8.150 nan 0.000 0.490 22 G N -1.260 107.486 108.800 -0.090 0.000 2.513 22 G HA2 -0.269 3.709 3.960 0.031 0.000 0.219 22 G HA3 -0.269 3.709 3.960 0.031 0.000 0.219 22 G C 1.277 176.195 174.900 0.030 0.000 1.160 22 G CA 1.621 46.719 45.100 -0.002 0.000 0.767 22 G HN 0.588 nan 8.290 nan 0.000 0.571 23 E N 0.120 120.325 120.200 0.009 0.000 2.070 23 E HA -0.132 4.237 4.350 0.031 0.000 0.197 23 E C 2.262 178.989 176.600 0.212 0.000 1.004 23 E CA 1.094 57.557 56.400 0.106 0.000 0.805 23 E CB -0.501 29.288 29.700 0.148 0.000 0.744 23 E HN 0.575 nan 8.360 nan 0.000 0.451 24 Y N -0.081 120.153 120.300 -0.111 0.000 2.439 24 Y HA 0.109 4.678 4.550 0.031 0.000 0.292 24 Y C 2.292 178.179 175.900 -0.021 0.000 1.130 24 Y CA 0.755 58.781 58.100 -0.123 0.000 1.254 24 Y CB -1.128 37.225 38.460 -0.177 0.000 1.000 24 Y HN 0.094 nan 8.280 nan 0.000 0.554 25 G N -0.214 108.691 108.800 0.175 0.000 2.424 25 G HA2 -0.141 3.838 3.960 0.031 0.000 0.214 25 G HA3 -0.141 3.838 3.960 0.031 0.000 0.214 25 G C 1.979 176.929 174.900 0.083 0.000 1.202 25 G CA 1.011 46.192 45.100 0.134 0.000 0.793 25 G HN 0.402 nan 8.290 nan 0.000 0.534 26 A N 0.536 123.406 122.820 0.084 0.000 1.978 26 A HA -0.064 4.275 4.320 0.031 0.000 0.220 26 A C 2.138 179.736 177.584 0.023 0.000 1.170 26 A CA 2.119 54.197 52.037 0.069 0.000 0.636 26 A CB -0.430 18.616 19.000 0.077 0.000 0.810 26 A HN 0.506 nan 8.150 nan 0.000 0.448 27 E N -0.300 119.913 120.200 0.022 0.000 2.047 27 E HA -0.084 4.285 4.350 0.031 0.000 0.191 27 E C 2.182 178.750 176.600 -0.055 0.000 0.987 27 E CA 0.889 57.277 56.400 -0.021 0.000 0.799 27 E CB -0.232 29.460 29.700 -0.013 0.000 0.752 27 E HN 0.546 nan 8.360 nan 0.000 0.449 28 A N 1.022 123.820 122.820 -0.038 0.000 1.933 28 A HA -0.141 4.198 4.320 0.031 0.000 0.218 28 A C 2.177 179.677 177.584 -0.141 0.000 1.175 28 A CA 0.932 52.934 52.037 -0.059 0.000 0.628 28 A CB -0.561 18.440 19.000 0.001 0.000 0.814 28 A HN 0.294 nan 8.150 nan 0.000 0.444 29 L N -1.054 120.056 121.223 -0.188 0.000 2.027 29 L HA -0.194 4.165 4.340 0.031 0.000 0.206 29 L C 2.681 179.178 176.870 -0.621 0.000 1.074 29 L CA 1.851 56.408 54.840 -0.471 0.000 0.745 29 L CB -0.485 41.399 42.059 -0.291 0.000 0.898 29 L HN 0.604 nan 8.230 nan 0.000 0.433 30 E N 0.382 120.448 120.200 -0.225 0.000 2.033 30 E HA -0.281 4.088 4.350 0.031 0.000 0.199 30 E C 2.315 178.859 176.600 -0.093 0.000 1.011 30 E CA 1.533 57.892 56.400 -0.068 0.000 0.815 30 E CB 0.031 29.679 29.700 -0.086 0.000 0.755 30 E HN 0.304 nan 8.360 nan 0.000 0.451 31 R N -0.126 120.305 120.500 -0.115 0.000 2.117 31 R HA -0.181 4.177 4.340 0.031 0.000 0.243 31 R C 2.534 178.803 176.300 -0.052 0.000 1.143 31 R CA 1.816 57.867 56.100 -0.082 0.000 0.968 31 R CB -0.364 29.890 30.300 -0.077 0.000 0.863 31 R HN 0.388 nan 8.270 nan 0.000 0.444 32 M N -0.077 119.460 119.600 -0.105 0.000 2.077 32 M HA -0.153 4.346 4.480 0.031 0.000 0.261 32 M C 1.444 177.780 176.300 0.060 0.000 1.070 32 M CA 1.742 57.038 55.300 -0.008 0.000 1.125 32 M CB -0.032 32.416 32.600 -0.253 0.000 1.339 32 M HN -0.001 nan 8.290 nan 0.000 0.409 33 F N 0.833 120.810 119.950 0.046 0.000 2.126 33 F HA -0.200 4.344 4.527 0.029 0.000 0.299 33 F C 2.104 177.909 175.800 0.008 0.000 1.096 33 F CA 1.335 59.347 58.000 0.019 0.000 1.255 33 F CB -1.224 37.752 39.000 -0.041 0.000 0.997 33 F HN 0.170 nan 8.300 nan 0.000 0.479 34 L N -1.477 119.831 121.223 0.143 0.000 2.095 34 L HA -0.118 4.241 4.340 0.031 0.000 0.204 34 L C 2.318 179.153 176.870 -0.059 0.000 1.080 34 L CA 1.167 56.031 54.840 0.040 0.000 0.759 34 L CB -0.797 41.263 42.059 0.002 0.000 0.914 34 L HN -0.005 nan 8.230 nan 0.000 0.439 35 S N -0.708 114.894 115.700 -0.163 0.000 2.425 35 S HA 0.070 4.559 4.470 0.031 0.000 0.225 35 S C 0.410 174.571 174.600 -0.732 0.000 1.024 35 S CA 0.693 58.588 58.200 -0.508 0.000 0.951 35 S CB 0.054 62.805 63.200 -0.748 0.000 0.796 35 S HN 0.193 nan 8.310 nan 0.000 0.498 36 F N 1.355 121.349 119.950 0.074 0.000 2.531 36 F HA 0.389 4.936 4.527 0.033 0.000 0.333 36 F C -2.086 173.793 175.800 0.131 0.000 1.292 36 F CA -2.607 55.446 58.000 0.088 0.000 1.184 36 F CB 0.866 39.912 39.000 0.077 0.000 1.426 36 F HN -0.047 nan 8.300 nan 0.000 0.559 37 P HA -0.245 nan 4.420 nan 0.000 0.217 37 P C 1.814 179.230 177.300 0.193 0.000 1.148 37 P CA 2.119 65.322 63.100 0.171 0.000 0.834 37 P CB -0.277 31.479 31.700 0.093 0.000 0.783 38 T N -2.344 112.331 114.554 0.201 0.000 2.778 38 T HA -0.218 4.151 4.350 0.031 0.000 0.269 38 T C 1.752 176.598 174.700 0.243 0.000 1.050 38 T CA 2.425 64.633 62.100 0.181 0.000 1.137 38 T CB -2.041 66.931 68.868 0.172 0.000 0.860 38 T HN 0.309 nan 8.240 nan 0.000 0.468 39 T N 0.008 114.773 114.554 0.352 0.000 2.977 39 T HA 0.017 4.386 4.350 0.031 0.000 0.271 39 T C 1.759 176.820 174.700 0.601 0.000 1.105 39 T CA 0.795 63.195 62.100 0.500 0.000 1.116 39 T CB -0.486 68.630 68.868 0.413 0.000 0.878 39 T HN 0.510 nan 8.240 nan 0.000 0.509 40 K N 1.251 121.878 120.400 0.379 0.000 2.365 40 K HA -0.034 4.305 4.320 0.031 0.000 0.199 40 K C 2.677 179.345 176.600 0.112 0.000 1.045 40 K CA 1.382 57.768 56.287 0.165 0.000 0.962 40 K CB -0.450 32.048 32.500 -0.004 0.000 0.759 40 K HN 0.690 nan 8.250 nan 0.000 0.469 41 T N -1.023 113.557 114.554 0.043 0.000 2.778 41 T HA -0.218 4.151 4.350 0.031 0.000 0.269 41 T C 1.670 176.193 174.700 -0.295 0.000 1.050 41 T CA 1.179 63.166 62.100 -0.187 0.000 1.137 41 T CB -0.472 68.198 68.868 -0.330 0.000 0.860 41 T HN 0.204 nan 8.240 nan 0.000 0.468 42 Y N 0.284 120.593 120.300 0.016 0.000 2.544 42 Y HA 0.364 4.928 4.550 0.022 0.000 0.286 42 Y C 0.733 176.339 175.900 -0.489 0.000 1.141 42 Y CA -0.485 57.492 58.100 -0.206 0.000 1.299 42 Y CB -0.114 38.192 38.460 -0.257 0.000 1.030 42 Y HN 0.253 nan 8.280 nan 0.000 0.543 43 F N 0.265 120.164 119.950 -0.085 0.000 2.831 43 F HA 0.345 4.892 4.527 0.033 0.000 0.355 43 F C -1.710 173.944 175.800 -0.243 0.000 1.341 43 F CA -2.384 55.386 58.000 -0.383 0.000 1.201 43 F CB 0.360 38.923 39.000 -0.729 0.000 1.058 43 F HN -0.106 nan 8.300 nan 0.000 0.514 44 P HA -0.185 nan 4.420 nan 0.000 0.223 44 P C 1.076 178.460 177.300 0.139 0.000 1.151 44 P CA 1.581 64.728 63.100 0.078 0.000 0.787 44 P CB -0.125 31.611 31.700 0.061 0.000 0.788 45 H N -3.272 115.843 119.070 0.076 0.000 2.539 45 H HA 0.235 4.809 4.556 0.031 0.000 0.269 45 H C 0.051 175.565 175.328 0.310 0.000 0.980 45 H CA -0.559 55.577 56.048 0.146 0.000 1.152 45 H CB -0.588 29.253 29.762 0.131 0.000 1.407 45 H HN -0.006 nan 8.280 nan 0.000 0.564 46 F N 1.855 121.608 119.950 -0.327 0.000 2.450 46 F HA 0.273 4.821 4.527 0.035 0.000 0.328 46 F C 0.329 176.044 175.800 -0.140 0.000 1.068 46 F CA -1.782 56.073 58.000 -0.241 0.000 1.007 46 F CB 1.401 40.248 39.000 -0.255 0.000 1.251 46 F HN -0.011 nan 8.300 nan 0.000 0.492 47 D N 1.664 122.071 120.400 0.010 0.000 2.295 47 D HA 0.252 4.911 4.640 0.031 0.000 0.248 47 D C 0.029 176.323 176.300 -0.010 0.000 1.154 47 D CA 0.183 54.173 54.000 -0.017 0.000 0.857 47 D CB 0.595 41.369 40.800 -0.043 0.000 1.117 47 D HN 0.467 nan 8.370 nan 0.000 0.468 48 L N 2.515 123.716 121.223 -0.037 0.000 2.857 48 L HA 0.139 4.498 4.340 0.031 0.000 0.249 48 L C 0.702 177.568 176.870 -0.006 0.000 1.172 48 L CA -0.294 54.498 54.840 -0.081 0.000 0.980 48 L CB 0.001 41.909 42.059 -0.251 0.000 1.299 48 L HN 0.325 nan 8.230 nan 0.000 0.535 49 S N -1.593 114.118 115.700 0.018 0.000 2.593 49 S HA 0.078 4.567 4.470 0.031 0.000 0.269 49 S C 0.215 174.883 174.600 0.113 0.000 1.334 49 S CA -0.549 57.687 58.200 0.060 0.000 1.015 49 S CB 0.695 63.925 63.200 0.049 0.000 0.912 49 S HN 0.185 nan 8.310 nan 0.000 0.541 50 H N 0.877 119.963 119.070 0.026 0.000 3.094 50 H HA 0.222 4.797 4.556 0.032 0.000 0.320 50 H C 1.646 176.988 175.328 0.023 0.000 1.000 50 H CA 1.496 57.563 56.048 0.031 0.000 1.413 50 H CB -0.095 29.681 29.762 0.023 0.000 1.405 50 H HN 1.145 nan 8.280 nan 0.000 0.586 51 G N 3.220 112.240 108.800 0.366 0.000 2.225 51 G HA2 -0.311 3.668 3.960 0.031 0.000 0.254 51 G HA3 -0.311 3.668 3.960 0.031 0.000 0.254 51 G C 0.602 175.564 174.900 0.104 0.000 0.988 51 G CA 0.633 45.864 45.100 0.219 0.000 0.625 51 G HN 0.913 nan 8.290 nan 0.000 0.527 52 S N 0.780 116.530 115.700 0.084 0.000 2.810 52 S HA 0.335 4.824 4.470 0.031 0.000 0.329 52 S C 1.845 176.451 174.600 0.011 0.000 1.231 52 S CA 0.898 59.115 58.200 0.028 0.000 1.042 52 S CB 0.640 63.849 63.200 0.015 0.000 0.756 52 S HN 1.748 nan 8.310 nan 0.000 0.504 53 A N 4.637 127.444 122.820 -0.022 0.000 2.066 53 A HA -0.028 4.311 4.320 0.031 0.000 0.218 53 A C 2.107 179.642 177.584 -0.082 0.000 1.157 53 A CA 1.153 53.172 52.037 -0.030 0.000 0.670 53 A CB -0.382 18.600 19.000 -0.031 0.000 0.804 53 A HN 0.936 nan 8.150 nan 0.000 0.453 54 Q N -0.513 119.176 119.800 -0.186 0.000 2.119 54 Q HA -0.090 4.269 4.340 0.031 0.000 0.201 54 Q C 2.016 177.834 176.000 -0.302 0.000 0.972 54 Q CA 1.576 57.109 55.803 -0.449 0.000 0.847 54 Q CB -0.178 27.985 28.738 -0.957 0.000 0.903 54 Q HN 0.513 nan 8.270 nan 0.000 0.433 55 V N 0.965 120.846 119.914 -0.055 0.000 2.453 55 V HA -0.210 3.929 4.120 0.031 0.000 0.247 55 V C 1.998 178.200 176.094 0.180 0.000 1.048 55 V CA 1.511 63.932 62.300 0.201 0.000 1.049 55 V CB -0.364 31.584 31.823 0.208 0.000 0.672 55 V HN 0.254 nan 8.190 nan 0.000 0.457 56 K N 0.403 120.859 120.400 0.094 0.000 2.025 56 K HA -0.088 4.251 4.320 0.031 0.000 0.207 56 K C 2.295 178.952 176.600 0.095 0.000 1.049 56 K CA 1.454 57.792 56.287 0.084 0.000 0.933 56 K CB -0.670 31.863 32.500 0.055 0.000 0.714 56 K HN 0.535 nan 8.250 nan 0.000 0.438 57 G N 0.527 109.376 108.800 0.082 0.000 2.480 57 G HA2 -0.331 3.648 3.960 0.031 0.000 0.216 57 G HA3 -0.331 3.648 3.960 0.031 0.000 0.216 57 G C 1.331 176.332 174.900 0.168 0.000 1.200 57 G CA 1.476 46.632 45.100 0.093 0.000 0.782 57 G HN 0.380 nan 8.290 nan 0.000 0.554 58 H N 0.871 120.040 119.070 0.165 0.000 2.387 58 H HA -0.014 4.561 4.556 0.031 0.000 0.299 58 H C 2.647 178.103 175.328 0.212 0.000 1.099 58 H CA 1.903 58.120 56.048 0.282 0.000 1.315 58 H CB -0.551 29.538 29.762 0.545 0.000 1.380 58 H HN 0.273 nan 8.280 nan 0.000 0.513 59 G N 0.380 109.280 108.800 0.166 0.000 2.446 59 G HA2 -0.349 3.630 3.960 0.031 0.000 0.217 59 G HA3 -0.349 3.630 3.960 0.031 0.000 0.217 59 G C 1.715 176.644 174.900 0.047 0.000 1.168 59 G CA 0.870 46.022 45.100 0.087 0.000 0.771 59 G HN 0.442 nan 8.290 nan 0.000 0.551 60 K N 0.527 120.961 120.400 0.058 0.000 2.020 60 K HA -0.150 4.189 4.320 0.031 0.000 0.212 60 K C 2.575 179.200 176.600 0.042 0.000 1.050 60 K CA 1.629 57.947 56.287 0.051 0.000 0.929 60 K CB -0.206 32.324 32.500 0.050 0.000 0.714 60 K HN 0.205 nan 8.250 nan 0.000 0.443 61 K N 0.171 120.581 120.400 0.016 0.000 2.074 61 K HA -0.171 4.168 4.320 0.031 0.000 0.209 61 K C 2.097 178.680 176.600 -0.029 0.000 1.048 61 K CA 1.773 58.059 56.287 -0.002 0.000 0.926 61 K CB -0.257 32.233 32.500 -0.015 0.000 0.713 61 K HN 0.044 nan 8.250 nan 0.000 0.444 62 V N 1.345 121.195 119.914 -0.108 0.000 2.261 62 V HA -0.262 3.876 4.120 0.031 0.000 0.246 62 V C 2.440 178.572 176.094 0.063 0.000 1.047 62 V CA 2.013 64.285 62.300 -0.046 0.000 1.015 62 V CB -0.728 31.051 31.823 -0.074 0.000 0.642 62 V HN 0.382 nan 8.190 nan 0.000 0.446 63 A N -0.045 122.846 122.820 0.118 0.000 1.892 63 A HA -0.309 4.030 4.320 0.031 0.000 0.218 63 A C 1.987 179.716 177.584 0.242 0.000 1.188 63 A CA 2.296 54.483 52.037 0.251 0.000 0.631 63 A CB -0.828 18.297 19.000 0.208 0.000 0.822 63 A HN 0.542 nan 8.150 nan 0.000 0.447 64 D N -0.167 120.321 120.400 0.147 0.000 2.149 64 D HA -0.077 4.582 4.640 0.031 0.000 0.198 64 D C 2.137 178.496 176.300 0.099 0.000 0.990 64 D CA 1.516 55.590 54.000 0.123 0.000 0.839 64 D CB -0.359 40.492 40.800 0.086 0.000 0.948 64 D HN 0.456 nan 8.370 nan 0.000 0.460 65 A N 0.128 122.992 122.820 0.073 0.000 1.968 65 A HA -0.052 4.286 4.320 0.031 0.000 0.217 65 A C 2.315 179.900 177.584 0.002 0.000 1.169 65 A CA 0.621 52.684 52.037 0.045 0.000 0.638 65 A CB -0.440 18.585 19.000 0.043 0.000 0.812 65 A HN 0.201 nan 8.150 nan 0.000 0.446 66 L N -1.101 120.104 121.223 -0.029 0.000 2.095 66 L HA -0.109 4.250 4.340 0.031 0.000 0.204 66 L C 2.765 179.425 176.870 -0.349 0.000 1.080 66 L CA 1.691 56.408 54.840 -0.205 0.000 0.759 66 L CB -0.961 40.935 42.059 -0.272 0.000 0.914 66 L HN 0.327 nan 8.230 nan 0.000 0.439 67 T N -0.261 114.204 114.554 -0.148 0.000 2.652 67 T HA -0.227 4.142 4.350 0.031 0.000 0.267 67 T C 1.669 176.349 174.700 -0.032 0.000 1.039 67 T CA 2.037 64.132 62.100 -0.009 0.000 1.153 67 T CB -0.328 68.719 68.868 0.299 0.000 0.863 67 T HN 0.278 nan 8.240 nan 0.000 0.428 68 N N 1.266 119.988 118.700 0.036 0.000 2.104 68 N HA -0.060 4.699 4.740 0.031 0.000 0.190 68 N C 1.864 177.455 175.510 0.135 0.000 1.024 68 N CA 1.520 54.634 53.050 0.106 0.000 0.853 68 N CB -0.444 38.123 38.487 0.133 0.000 1.008 68 N HN 0.361 nan 8.380 nan 0.000 0.424 69 A N -0.215 122.644 122.820 0.066 0.000 1.972 69 A HA -0.056 4.282 4.320 0.031 0.000 0.219 69 A C 2.357 180.022 177.584 0.135 0.000 1.169 69 A CA 1.557 53.654 52.037 0.101 0.000 0.635 69 A CB -0.728 18.299 19.000 0.045 0.000 0.810 69 A HN 0.190 nan 8.150 nan 0.000 0.446 70 V N -0.217 119.688 119.914 -0.015 0.000 2.307 70 V HA -0.202 3.937 4.120 0.031 0.000 0.245 70 V C 3.047 179.065 176.094 -0.126 0.000 1.045 70 V CA 1.796 64.000 62.300 -0.160 0.000 1.024 70 V CB -1.350 30.234 31.823 -0.398 0.000 0.651 70 V HN 0.586 nan 8.190 nan 0.000 0.449 71 A N -0.734 121.986 122.820 -0.168 0.000 1.940 71 A HA -0.228 4.111 4.320 0.031 0.000 0.219 71 A C 1.802 179.111 177.584 -0.459 0.000 1.176 71 A CA 1.782 53.624 52.037 -0.324 0.000 0.631 71 A CB -0.606 18.176 19.000 -0.363 0.000 0.814 71 A HN 0.731 nan 8.150 nan 0.000 0.446 72 H N -1.198 117.877 119.070 0.009 0.000 2.487 72 H HA 0.179 4.754 4.556 0.031 0.000 0.290 72 H C 1.668 177.009 175.328 0.022 0.000 1.081 72 H CA 0.420 56.475 56.048 0.012 0.000 1.116 72 H CB -0.183 29.584 29.762 0.009 0.000 1.560 72 H HN 0.269 nan 8.280 nan 0.000 0.548 73 V N 1.188 121.148 119.914 0.077 0.000 2.409 73 V HA -0.299 3.839 4.120 0.031 0.000 0.261 73 V C 1.311 177.452 176.094 0.079 0.000 1.099 73 V CA 2.356 64.712 62.300 0.092 0.000 1.100 73 V CB 0.004 31.848 31.823 0.036 0.000 0.677 73 V HN 0.436 nan 8.190 nan 0.000 0.460 74 D N -0.992 119.448 120.400 0.067 0.000 2.340 74 D HA 0.054 4.713 4.640 0.031 0.000 0.220 74 D C 0.499 176.829 176.300 0.050 0.000 1.039 74 D CA 0.971 55.001 54.000 0.050 0.000 0.866 74 D CB 0.333 41.155 40.800 0.038 0.000 0.913 74 D HN 0.695 nan 8.370 nan 0.000 0.523 75 D N -0.233 120.208 120.400 0.069 0.000 3.279 75 D HA 0.088 4.747 4.640 0.031 0.000 0.336 75 D C 1.477 177.795 176.300 0.030 0.000 1.512 75 D CA -0.085 53.939 54.000 0.040 0.000 0.754 75 D CB 0.054 40.878 40.800 0.040 0.000 1.278 75 D HN -0.208 nan 8.370 nan 0.000 0.553 76 M N -0.011 119.610 119.600 0.034 0.000 2.144 76 M HA -0.060 4.439 4.480 0.031 0.000 0.260 76 M C -0.859 175.425 176.300 -0.028 0.000 1.067 76 M CA 1.725 57.032 55.300 0.013 0.000 1.095 76 M CB -1.280 31.314 32.600 -0.011 0.000 1.365 76 M HN 0.154 nan 8.290 nan 0.000 0.406 77 P HA -0.136 nan 4.420 nan 0.000 0.215 77 P C 0.538 177.813 177.300 -0.041 0.000 1.157 77 P CA 1.551 64.626 63.100 -0.042 0.000 0.874 77 P CB -0.273 31.407 31.700 -0.034 0.000 0.790 78 N N -0.409 118.265 118.700 -0.043 0.000 2.135 78 N HA -0.075 4.684 4.740 0.031 0.000 0.186 78 N C 1.826 177.283 175.510 -0.088 0.000 1.027 78 N CA 1.319 54.334 53.050 -0.059 0.000 0.849 78 N CB -1.036 37.416 38.487 -0.059 0.000 1.002 78 N HN 0.024 nan 8.380 nan 0.000 0.425 79 A N 0.722 123.471 122.820 -0.118 0.000 1.902 79 A HA -0.041 4.298 4.320 0.031 0.000 0.217 79 A C 1.875 179.419 177.584 -0.067 0.000 1.181 79 A CA 1.156 53.098 52.037 -0.159 0.000 0.623 79 A CB -0.554 18.367 19.000 -0.131 0.000 0.818 79 A HN 0.241 nan 8.150 nan 0.000 0.443 80 L N 0.215 121.411 121.223 -0.045 0.000 2.616 80 L HA -0.005 4.354 4.340 0.031 0.000 0.229 80 L C 2.591 179.446 176.870 -0.024 0.000 1.110 80 L CA 0.729 55.549 54.840 -0.032 0.000 0.884 80 L CB -0.261 41.764 42.059 -0.056 0.000 1.115 80 L HN 0.594 nan 8.230 nan 0.000 0.481 81 S N 1.609 117.293 115.700 -0.027 0.000 2.390 81 S HA -0.365 4.124 4.470 0.031 0.000 0.234 81 S C 2.160 176.766 174.600 0.009 0.000 1.063 81 S CA 1.619 59.812 58.200 -0.012 0.000 1.108 81 S CB -0.526 62.669 63.200 -0.009 0.000 0.975 81 S HN 0.399 nan 8.310 nan 0.000 0.442 82 A N 1.367 124.196 122.820 0.016 0.000 1.978 82 A HA 0.104 4.443 4.320 0.031 0.000 0.220 82 A C 2.362 179.983 177.584 0.062 0.000 1.170 82 A CA 1.489 53.549 52.037 0.037 0.000 0.636 82 A CB -0.651 18.371 19.000 0.036 0.000 0.810 82 A HN 0.531 nan 8.150 nan 0.000 0.448 83 L N -0.181 121.085 121.223 0.072 0.000 2.179 83 L HA -0.033 4.326 4.340 0.031 0.000 0.208 83 L C 2.534 179.514 176.870 0.183 0.000 1.096 83 L CA 1.834 56.768 54.840 0.158 0.000 0.779 83 L CB -1.216 40.933 42.059 0.149 0.000 0.922 83 L HN 0.379 nan 8.230 nan 0.000 0.443 84 S N 0.039 115.771 115.700 0.054 0.000 2.359 84 S HA -0.187 4.302 4.470 0.031 0.000 0.224 84 S C 1.492 176.067 174.600 -0.041 0.000 1.035 84 S CA 1.381 59.587 58.200 0.010 0.000 1.018 84 S CB -0.192 62.990 63.200 -0.030 0.000 0.876 84 S HN 0.454 nan 8.310 nan 0.000 0.448 85 D N 1.348 121.713 120.400 -0.059 0.000 2.092 85 D HA -0.085 4.574 4.640 0.031 0.000 0.193 85 D C 1.983 178.152 176.300 -0.219 0.000 0.994 85 D CA 0.777 54.675 54.000 -0.169 0.000 0.828 85 D CB -0.577 40.285 40.800 0.102 0.000 0.963 85 D HN 0.257 nan 8.370 nan 0.000 0.450 86 L N 0.588 121.802 121.223 -0.016 0.000 2.012 86 L HA -0.194 4.165 4.340 0.031 0.000 0.210 86 L C 2.017 178.853 176.870 -0.057 0.000 1.073 86 L CA 1.972 56.807 54.840 -0.008 0.000 0.748 86 L CB -0.592 41.492 42.059 0.041 0.000 0.891 86 L HN 0.022 nan 8.230 nan 0.000 0.431 87 H N -0.724 118.337 119.070 -0.015 0.000 2.436 87 H HA 0.196 4.769 4.556 0.029 0.000 0.294 87 H C 2.124 177.397 175.328 -0.090 0.000 1.048 87 H CA 1.142 57.238 56.048 0.079 0.000 1.353 87 H CB -0.392 29.572 29.762 0.336 0.000 1.414 87 H HN 0.496 nan 8.280 nan 0.000 0.536 88 A N 0.411 123.131 122.820 -0.167 0.000 1.872 88 A HA -0.125 4.213 4.320 0.031 0.000 0.214 88 A C 1.437 178.690 177.584 -0.551 0.000 1.187 88 A CA 1.445 53.075 52.037 -0.678 0.000 0.614 88 A CB -0.195 18.459 19.000 -0.576 0.000 0.826 88 A HN 0.425 nan 8.150 nan 0.000 0.442 89 H N -1.231 117.752 119.070 -0.144 0.000 2.582 89 H HA 0.224 4.796 4.556 0.027 0.000 0.269 89 H C 1.295 176.566 175.328 -0.096 0.000 0.962 89 H CA 0.987 56.968 56.048 -0.111 0.000 1.230 89 H CB 0.307 30.034 29.762 -0.059 0.000 1.445 89 H HN 0.339 nan 8.280 nan 0.000 0.528 90 K N 0.239 120.625 120.400 -0.023 0.000 2.354 90 K HA 0.238 4.577 4.320 0.031 0.000 0.210 90 K C 2.257 178.810 176.600 -0.077 0.000 1.184 90 K CA -0.022 56.241 56.287 -0.040 0.000 0.880 90 K CB -0.120 32.355 32.500 -0.041 0.000 1.328 90 K HN 0.089 nan 8.250 nan 0.000 0.466 91 L N 0.911 122.066 121.223 -0.114 0.000 2.056 91 L HA 0.033 4.391 4.340 0.031 0.000 0.207 91 L C 0.428 177.279 176.870 -0.032 0.000 1.078 91 L CA 0.659 55.430 54.840 -0.115 0.000 0.749 91 L CB -0.366 41.555 42.059 -0.230 0.000 0.901 91 L HN 0.262 nan 8.230 nan 0.000 0.433 92 R N -0.299 120.159 120.500 -0.069 0.000 3.333 92 R HA -0.139 4.220 4.340 0.031 0.000 0.256 92 R C -0.706 175.677 176.300 0.139 0.000 1.010 92 R CA -0.191 55.862 56.100 -0.077 0.000 0.680 92 R CB -1.943 28.319 30.300 -0.064 0.000 1.102 92 R HN 0.092 nan 8.270 nan 0.000 0.440 93 V N 1.185 121.203 119.914 0.174 0.000 2.470 93 V HA -0.009 4.130 4.120 0.031 0.000 0.276 93 V C 0.952 177.207 176.094 0.269 0.000 1.040 93 V CA -0.029 62.242 62.300 -0.048 0.000 1.008 93 V CB 1.258 32.861 31.823 -0.367 0.000 0.990 93 V HN 0.233 nan 8.190 nan 0.000 0.477 94 D N 7.011 127.555 120.400 0.240 0.000 2.531 94 D HA 0.050 4.709 4.640 0.031 0.000 0.239 94 D C -1.367 175.062 176.300 0.215 0.000 1.144 94 D CA -0.822 53.345 54.000 0.279 0.000 0.869 94 D CB 1.202 42.159 40.800 0.261 0.000 1.160 94 D HN 0.314 nan 8.370 nan 0.000 0.484 95 P HA -0.228 nan 4.420 nan 0.000 0.218 95 P C 1.416 178.810 177.300 0.157 0.000 1.147 95 P CA 0.436 63.588 63.100 0.087 0.000 0.827 95 P CB 0.115 31.735 31.700 -0.134 0.000 0.778 96 V N 0.060 120.031 119.914 0.094 0.000 2.332 96 V HA -0.288 3.850 4.120 0.031 0.000 0.248 96 V C 1.622 177.724 176.094 0.014 0.000 1.055 96 V CA 2.298 64.625 62.300 0.046 0.000 1.038 96 V CB -1.284 30.565 31.823 0.043 0.000 0.651 96 V HN 0.131 nan 8.190 nan 0.000 0.450 97 N N -0.566 118.131 118.700 -0.005 0.000 2.443 97 N HA -0.117 4.642 4.740 0.031 0.000 0.184 97 N C 1.464 176.858 175.510 -0.192 0.000 1.037 97 N CA 1.396 54.371 53.050 -0.125 0.000 0.896 97 N CB -0.276 38.089 38.487 -0.203 0.000 0.959 97 N HN 0.545 nan 8.380 nan 0.000 0.442 98 F N 0.972 120.848 119.950 -0.123 0.000 2.206 98 F HA -0.007 4.535 4.527 0.024 0.000 0.298 98 F C 2.027 177.757 175.800 -0.117 0.000 1.090 98 F CA 0.861 58.785 58.000 -0.126 0.000 1.323 98 F CB 0.014 38.917 39.000 -0.163 0.000 1.028 98 F HN -0.163 nan 8.300 nan 0.000 0.492 99 K N 0.342 120.766 120.400 0.040 0.000 2.211 99 K HA -0.054 4.285 4.320 0.031 0.000 0.203 99 K C 1.957 178.493 176.600 -0.106 0.000 1.050 99 K CA 0.852 57.122 56.287 -0.028 0.000 0.945 99 K CB -0.524 31.942 32.500 -0.056 0.000 0.732 99 K HN 0.249 nan 8.250 nan 0.000 0.451 100 L N -0.436 120.661 121.223 -0.210 0.000 2.023 100 L HA -0.082 4.277 4.340 0.031 0.000 0.205 100 L C 2.087 178.855 176.870 -0.171 0.000 1.073 100 L CA 0.610 55.199 54.840 -0.418 0.000 0.745 100 L CB -0.564 41.146 42.059 -0.582 0.000 0.900 100 L HN 0.137 nan 8.230 nan 0.000 0.435 101 L N -0.346 120.806 121.223 -0.119 0.000 2.131 101 L HA -0.119 4.240 4.340 0.031 0.000 0.210 101 L C 2.499 179.372 176.870 0.005 0.000 1.092 101 L CA 1.635 56.438 54.840 -0.062 0.000 0.759 101 L CB -0.540 41.458 42.059 -0.101 0.000 0.903 101 L HN 0.065 nan 8.230 nan 0.000 0.435 102 S N -1.342 114.375 115.700 0.029 0.000 2.382 102 S HA -0.220 4.268 4.470 0.031 0.000 0.228 102 S C 1.928 176.601 174.600 0.122 0.000 1.027 102 S CA 1.214 59.459 58.200 0.076 0.000 0.991 102 S CB -0.615 62.629 63.200 0.072 0.000 0.823 102 S HN 0.702 nan 8.310 nan 0.000 0.469 103 H N 0.036 119.123 119.070 0.029 0.000 2.333 103 H HA -0.044 4.531 4.556 0.032 0.000 0.302 103 H C 2.026 177.396 175.328 0.070 0.000 1.075 103 H CA 1.571 57.656 56.048 0.061 0.000 1.348 103 H CB -0.269 29.525 29.762 0.053 0.000 1.393 103 H HN 0.386 nan 8.280 nan 0.000 0.509 104 C N 0.813 120.113 119.300 0.001 0.000 2.425 104 C HA -0.111 4.368 4.460 0.031 0.000 0.277 104 C C 2.908 177.857 174.990 -0.068 0.000 1.280 104 C CA 0.380 59.367 59.018 -0.053 0.000 1.744 104 C CB -1.066 26.691 27.740 0.028 0.000 1.989 104 C HN 0.488 nan 8.230 nan 0.000 0.491 105 L N 0.089 121.312 121.223 0.000 0.000 2.056 105 L HA -0.021 4.338 4.340 0.031 0.000 0.207 105 L C 2.226 179.133 176.870 0.061 0.000 1.078 105 L CA 1.576 56.454 54.840 0.064 0.000 0.749 105 L CB -1.081 41.050 42.059 0.120 0.000 0.901 105 L HN 0.173 nan 8.230 nan 0.000 0.433 106 L N -1.544 119.703 121.223 0.040 0.000 2.056 106 L HA -0.151 4.208 4.340 0.031 0.000 0.207 106 L C 2.465 179.217 176.870 -0.196 0.000 1.078 106 L CA 1.398 56.261 54.840 0.040 0.000 0.749 106 L CB -0.633 41.494 42.059 0.113 0.000 0.901 106 L HN 0.047 nan 8.230 nan 0.000 0.433 107 V N -1.051 118.686 119.914 -0.296 0.000 2.261 107 V HA -0.337 3.802 4.120 0.031 0.000 0.246 107 V C 2.444 178.346 176.094 -0.320 0.000 1.047 107 V CA 2.254 64.330 62.300 -0.374 0.000 1.015 107 V CB -1.021 30.581 31.823 -0.369 0.000 0.642 107 V HN 0.494 nan 8.190 nan 0.000 0.446 108 T N 0.522 114.951 114.554 -0.209 0.000 2.653 108 T HA -0.228 4.141 4.350 0.031 0.000 0.268 108 T C 1.878 176.486 174.700 -0.154 0.000 1.035 108 T CA 1.844 63.853 62.100 -0.152 0.000 1.154 108 T CB -0.368 68.449 68.868 -0.086 0.000 0.862 108 T HN 0.271 nan 8.240 nan 0.000 0.441 109 L N 0.513 121.663 121.223 -0.123 0.000 2.046 109 L HA -0.116 4.243 4.340 0.031 0.000 0.208 109 L C 3.070 179.827 176.870 -0.188 0.000 1.077 109 L CA 1.402 56.218 54.840 -0.039 0.000 0.747 109 L CB -0.778 41.370 42.059 0.150 0.000 0.896 109 L HN 0.281 nan 8.230 nan 0.000 0.432 110 A N -0.125 122.340 122.820 -0.592 0.000 1.972 110 A HA -0.123 4.216 4.320 0.031 0.000 0.219 110 A C 2.365 179.665 177.584 -0.472 0.000 1.169 110 A CA 1.638 53.100 52.037 -0.959 0.000 0.635 110 A CB -0.487 17.584 19.000 -1.549 0.000 0.810 110 A HN 0.429 nan 8.150 nan 0.000 0.446 111 A N -2.265 120.303 122.820 -0.420 0.000 2.169 111 A HA 0.037 4.375 4.320 0.031 0.000 0.212 111 A C 1.658 178.906 177.584 -0.560 0.000 1.153 111 A CA 0.936 52.704 52.037 -0.449 0.000 0.756 111 A CB -0.425 18.278 19.000 -0.495 0.000 0.813 111 A HN 0.652 nan 8.150 nan 0.000 0.471 112 H N -1.502 117.398 119.070 -0.282 0.000 2.893 112 H HA 0.338 4.912 4.556 0.031 0.000 0.270 112 H C -0.487 174.799 175.328 -0.070 0.000 1.095 112 H CA 0.217 56.126 56.048 -0.232 0.000 1.186 112 H CB 0.581 30.039 29.762 -0.505 0.000 1.562 112 H HN 0.345 nan 8.280 nan 0.000 0.536 113 L N 1.743 122.990 121.223 0.040 0.000 2.625 113 L HA 0.251 4.610 4.340 0.031 0.000 0.255 113 L C -2.046 174.881 176.870 0.094 0.000 1.493 113 L CA -1.473 53.424 54.840 0.095 0.000 0.796 113 L CB 1.434 43.588 42.059 0.159 0.000 1.064 113 L HN -0.146 nan 8.230 nan 0.000 0.516 114 P HA -0.307 nan 4.420 nan 0.000 0.208 114 P C 1.695 179.048 177.300 0.088 0.000 1.180 114 P CA 2.191 65.313 63.100 0.036 0.000 0.935 114 P CB 0.306 32.005 31.700 -0.002 0.000 0.785 115 A N 1.036 123.895 122.820 0.065 0.000 1.881 115 A HA -0.262 4.077 4.320 0.031 0.000 0.219 115 A C 2.102 179.733 177.584 0.079 0.000 1.215 115 A CA 2.884 54.958 52.037 0.062 0.000 0.648 115 A CB -1.457 17.570 19.000 0.045 0.000 0.832 115 A HN 0.385 nan 8.150 nan 0.000 0.455 116 E N -0.997 119.260 120.200 0.095 0.000 2.347 116 E HA -0.084 4.285 4.350 0.031 0.000 0.196 116 E C 0.630 177.303 176.600 0.120 0.000 1.008 116 E CA 0.180 56.636 56.400 0.093 0.000 0.852 116 E CB -0.555 29.201 29.700 0.093 0.000 0.783 116 E HN 0.574 nan 8.360 nan 0.000 0.505 117 F N 3.241 123.206 119.950 0.025 0.000 2.678 117 F HA 0.119 4.665 4.527 0.031 0.000 0.358 117 F C -0.005 175.821 175.800 0.043 0.000 1.256 117 F CA 0.181 58.196 58.000 0.026 0.000 1.278 117 F CB -0.062 38.931 39.000 -0.011 0.000 1.681 117 F HN -0.309 nan 8.300 nan 0.000 0.661 118 T N 4.480 118.940 114.554 -0.156 0.000 2.899 118 T HA 0.166 4.535 4.350 0.031 0.000 0.284 118 T C -1.321 173.254 174.700 -0.207 0.000 1.004 118 T CA -1.262 60.769 62.100 -0.114 0.000 1.043 118 T CB 1.617 70.454 68.868 -0.051 0.000 1.013 118 T HN 0.156 nan 8.240 nan 0.000 0.518 119 P HA -0.143 nan 4.420 nan 0.000 0.216 119 P C 1.164 178.400 177.300 -0.108 0.000 1.157 119 P CA 1.240 64.300 63.100 -0.066 0.000 0.880 119 P CB 0.030 31.712 31.700 -0.029 0.000 0.791 120 A N -1.064 121.704 122.820 -0.086 0.000 1.930 120 A HA -0.112 4.227 4.320 0.031 0.000 0.217 120 A C 2.287 179.821 177.584 -0.084 0.000 1.175 120 A CA 1.620 53.613 52.037 -0.073 0.000 0.627 120 A CB -1.520 17.451 19.000 -0.048 0.000 0.815 120 A HN 0.048 nan 8.150 nan 0.000 0.443 121 V N -0.654 119.187 119.914 -0.122 0.000 2.283 121 V HA -0.247 3.892 4.120 0.031 0.000 0.243 121 V C 2.339 178.343 176.094 -0.150 0.000 1.039 121 V CA 2.034 64.259 62.300 -0.124 0.000 1.016 121 V CB -1.211 30.539 31.823 -0.122 0.000 0.650 121 V HN 0.852 nan 8.190 nan 0.000 0.449 122 H N 0.792 119.545 119.070 -0.528 0.000 2.267 122 H HA -0.319 4.256 4.556 0.031 0.000 0.291 122 H C 2.218 177.451 175.328 -0.159 0.000 1.094 122 H CA 2.044 57.739 56.048 -0.588 0.000 1.227 122 H CB -0.020 29.340 29.762 -0.671 0.000 1.351 122 H HN 0.404 nan 8.280 nan 0.000 0.483 123 A N -0.163 122.617 122.820 -0.067 0.000 1.933 123 A HA -0.164 4.175 4.320 0.031 0.000 0.218 123 A C 2.591 180.176 177.584 0.001 0.000 1.175 123 A CA 1.855 53.836 52.037 -0.093 0.000 0.628 123 A CB -0.610 18.311 19.000 -0.133 0.000 0.814 123 A HN 0.525 nan 8.150 nan 0.000 0.444 124 S N -0.499 115.207 115.700 0.010 0.000 2.395 124 S HA 0.051 4.540 4.470 0.031 0.000 0.225 124 S C 1.779 176.440 174.600 0.103 0.000 1.027 124 S CA 0.958 59.179 58.200 0.036 0.000 0.965 124 S CB -0.309 62.892 63.200 0.003 0.000 0.812 124 S HN 0.507 nan 8.310 nan 0.000 0.482 125 L N 1.147 122.446 121.223 0.127 0.000 2.093 125 L HA -0.128 4.231 4.340 0.031 0.000 0.208 125 L C 2.348 179.388 176.870 0.283 0.000 1.085 125 L CA 1.351 56.328 54.840 0.230 0.000 0.755 125 L CB -0.498 41.704 42.059 0.239 0.000 0.904 125 L HN 0.269 nan 8.230 nan 0.000 0.435 126 D N 0.254 120.792 120.400 0.229 0.000 2.092 126 D HA -0.215 4.444 4.640 0.031 0.000 0.193 126 D C 2.174 178.552 176.300 0.130 0.000 0.994 126 D CA 1.485 55.602 54.000 0.195 0.000 0.828 126 D CB 0.156 41.068 40.800 0.186 0.000 0.963 126 D HN 0.057 nan 8.370 nan 0.000 0.450 127 K N -0.934 119.535 120.400 0.114 0.000 2.057 127 K HA -0.137 4.201 4.320 0.031 0.000 0.207 127 K C 2.112 178.775 176.600 0.104 0.000 1.049 127 K CA 1.075 57.410 56.287 0.081 0.000 0.931 127 K CB -0.349 32.191 32.500 0.066 0.000 0.714 127 K HN 0.255 nan 8.250 nan 0.000 0.440 128 F N 1.578 121.526 119.950 -0.002 0.000 2.146 128 F HA -0.098 4.449 4.527 0.034 0.000 0.298 128 F C 1.674 177.455 175.800 -0.032 0.000 1.096 128 F CA 1.111 59.097 58.000 -0.024 0.000 1.275 128 F CB -0.167 38.817 39.000 -0.027 0.000 1.008 128 F HN -0.124 nan 8.300 nan 0.000 0.480 129 L N 0.191 121.357 121.223 -0.096 0.000 2.093 129 L HA -0.133 4.226 4.340 0.031 0.000 0.208 129 L C 2.805 179.560 176.870 -0.192 0.000 1.085 129 L CA 1.116 55.822 54.840 -0.223 0.000 0.755 129 L CB -1.191 40.891 42.059 0.038 0.000 0.904 129 L HN 0.294 nan 8.230 nan 0.000 0.435 130 A N 0.046 122.807 122.820 -0.098 0.000 2.015 130 A HA -0.175 4.164 4.320 0.031 0.000 0.219 130 A C 2.509 180.000 177.584 -0.154 0.000 1.163 130 A CA 1.747 53.727 52.037 -0.095 0.000 0.646 130 A CB -0.444 18.530 19.000 -0.044 0.000 0.806 130 A HN 0.531 nan 8.150 nan 0.000 0.448 131 S N -0.467 115.125 115.700 -0.180 0.000 2.377 131 S HA -0.083 4.406 4.470 0.031 0.000 0.223 131 S C 1.744 176.185 174.600 -0.264 0.000 1.030 131 S CA 1.198 59.286 58.200 -0.187 0.000 0.970 131 S CB -0.878 62.245 63.200 -0.128 0.000 0.830 131 S HN 0.232 nan 8.310 nan 0.000 0.473 132 V N 2.344 122.026 119.914 -0.386 0.000 2.295 132 V HA -0.159 3.980 4.120 0.031 0.000 0.246 132 V C 2.926 178.827 176.094 -0.322 0.000 1.049 132 V CA 2.141 64.207 62.300 -0.391 0.000 1.024 132 V CB -1.389 30.112 31.823 -0.537 0.000 0.648 132 V HN 0.539 nan 8.190 nan 0.000 0.447 133 S N -0.158 115.366 115.700 -0.293 0.000 2.365 133 S HA -0.262 4.227 4.470 0.031 0.000 0.225 133 S C 2.108 176.383 174.600 -0.542 0.000 1.039 133 S CA 2.201 60.168 58.200 -0.388 0.000 1.033 133 S CB -0.569 62.505 63.200 -0.210 0.000 0.887 133 S HN 0.689 nan 8.310 nan 0.000 0.447 134 T N 1.874 116.211 114.554 -0.361 0.000 2.759 134 T HA -0.084 4.285 4.350 0.031 0.000 0.269 134 T C 1.873 176.393 174.700 -0.299 0.000 1.042 134 T CA 1.319 63.234 62.100 -0.307 0.000 1.140 134 T CB -0.371 68.377 68.868 -0.201 0.000 0.864 134 T HN 0.193 nan 8.240 nan 0.000 0.455 135 V N 1.266 121.015 119.914 -0.275 0.000 2.307 135 V HA -0.048 4.090 4.120 0.031 0.000 0.245 135 V C 2.447 178.395 176.094 -0.244 0.000 1.045 135 V CA 1.329 63.499 62.300 -0.216 0.000 1.024 135 V CB -0.573 31.142 31.823 -0.180 0.000 0.651 135 V HN 0.448 nan 8.190 nan 0.000 0.449 136 L N 0.730 121.742 121.223 -0.351 0.000 2.265 136 L HA -0.108 4.250 4.340 0.031 0.000 0.215 136 L C 2.215 178.839 176.870 -0.410 0.000 1.117 136 L CA 1.909 56.522 54.840 -0.379 0.000 0.782 136 L CB -0.686 41.063 42.059 -0.518 0.000 0.914 136 L HN 0.613 nan 8.230 nan 0.000 0.441 137 T N -5.735 108.455 114.554 -0.608 0.000 3.085 137 T HA 0.052 4.421 4.350 0.031 0.000 0.264 137 T C 1.680 176.177 174.700 -0.338 0.000 1.019 137 T CA 0.354 61.998 62.100 -0.759 0.000 0.910 137 T CB 0.219 68.410 68.868 -1.129 0.000 1.059 137 T HN 0.278 nan 8.240 nan 0.000 0.542 138 S N 2.108 117.694 115.700 -0.189 0.000 2.423 138 S HA 0.024 4.512 4.470 0.031 0.000 0.231 138 S C 1.622 176.233 174.600 0.019 0.000 1.014 138 S CA 0.316 58.462 58.200 -0.089 0.000 0.965 138 S CB -0.452 62.694 63.200 -0.089 0.000 0.785 138 S HN 0.537 nan 8.310 nan 0.000 0.495 139 K N -0.289 120.162 120.400 0.084 0.000 2.410 139 K HA 0.242 4.581 4.320 0.031 0.000 0.200 139 K C 0.550 177.272 176.600 0.204 0.000 1.023 139 K CA -0.195 56.169 56.287 0.128 0.000 1.149 139 K CB -0.081 32.453 32.500 0.057 0.000 0.859 139 K HN 0.277 nan 8.250 nan 0.000 0.514 140 Y N 1.827 122.115 120.300 -0.020 0.000 2.224 140 Y HA -0.194 4.367 4.550 0.019 0.000 0.289 140 Y C 1.047 176.977 175.900 0.050 0.000 1.146 140 Y CA 1.018 59.125 58.100 0.011 0.000 1.182 140 Y CB 0.081 38.532 38.460 -0.015 0.000 0.983 140 Y HN 0.120 nan 8.280 nan 0.000 0.524 141 R N 0.000 120.605 120.500 0.175 0.000 2.786 141 R HA 0.000 4.359 4.340 0.031 0.000 0.208 141 R CA 0.000 56.162 56.100 0.103 0.000 0.921 141 R CB 0.000 30.354 30.300 0.089 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535