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 2hbf_1_A 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 0.000 176.105 176.094 0.018 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 2.790 124.029 121.223 0.026 0.000 3.271 2 L HA -0.131 4.210 4.340 0.001 0.000 0.625 2 L C 0.730 177.614 176.870 0.022 0.000 1.016 2 L CA 1.054 55.916 54.840 0.036 0.000 1.256 2 L CB -1.059 41.035 42.059 0.059 0.000 1.457 2 L HN 0.860 nan 8.230 nan 0.000 0.754 3 S N 3.404 119.114 115.700 0.016 0.000 2.617 3 S HA 0.516 4.987 4.470 0.001 0.000 0.255 3 S C -1.377 173.227 174.600 0.006 0.000 1.318 3 S CA -0.349 57.856 58.200 0.009 0.000 0.978 3 S CB 0.401 63.604 63.200 0.005 0.000 0.961 3 S HN 0.494 nan 8.310 nan 0.000 0.582 4 P HA 0.113 nan 4.420 nan 0.000 0.219 4 P C 1.555 178.854 177.300 -0.002 0.000 1.150 4 P CA 1.532 64.632 63.100 -0.000 0.000 0.814 4 P CB -0.349 31.351 31.700 -0.001 0.000 0.787 5 A N 0.450 123.269 122.820 -0.001 0.000 1.883 5 A HA -0.233 4.088 4.320 0.001 0.000 0.217 5 A C 1.998 179.581 177.584 -0.001 0.000 1.186 5 A CA 2.104 54.140 52.037 -0.002 0.000 0.624 5 A CB -1.472 17.527 19.000 -0.002 0.000 0.822 5 A HN 0.097 nan 8.150 nan 0.000 0.444 6 D N 0.063 120.465 120.400 0.003 0.000 2.104 6 D HA -0.165 4.475 4.640 0.001 0.000 0.194 6 D C 1.899 178.193 176.300 -0.010 0.000 0.994 6 D CA 1.526 55.530 54.000 0.007 0.000 0.830 6 D CB -0.356 40.459 40.800 0.025 0.000 0.959 6 D HN 0.482 nan 8.370 nan 0.000 0.452 7 K N 0.239 120.631 120.400 -0.013 0.000 2.032 7 K HA -0.110 4.211 4.320 0.001 0.000 0.209 7 K C 2.258 178.832 176.600 -0.043 0.000 1.048 7 K CA 1.298 57.563 56.287 -0.037 0.000 0.927 7 K CB -0.511 31.976 32.500 -0.021 0.000 0.712 7 K HN 0.120 nan 8.250 nan 0.000 0.441 8 T N 1.393 115.934 114.554 -0.022 0.000 2.684 8 T HA -0.141 4.209 4.350 0.001 0.000 0.267 8 T C 1.646 176.339 174.700 -0.011 0.000 1.036 8 T CA 1.704 63.795 62.100 -0.014 0.000 1.148 8 T CB -0.375 68.490 68.868 -0.006 0.000 0.863 8 T HN 0.367 nan 8.240 nan 0.000 0.436 9 N N 0.267 118.962 118.700 -0.009 0.000 2.120 9 N HA -0.076 4.664 4.740 0.001 0.000 0.188 9 N C 1.849 177.360 175.510 0.001 0.000 1.024 9 N CA 0.886 53.939 53.050 0.004 0.000 0.852 9 N CB -0.161 38.331 38.487 0.008 0.000 1.003 9 N HN 0.117 nan 8.380 nan 0.000 0.424 10 V N 1.231 121.114 119.914 -0.053 0.000 2.427 10 V HA -0.187 3.933 4.120 0.001 0.000 0.248 10 V C 2.018 178.070 176.094 -0.071 0.000 1.051 10 V CA 1.540 63.759 62.300 -0.134 0.000 1.048 10 V CB -0.325 31.259 31.823 -0.398 0.000 0.666 10 V HN 0.227 nan 8.190 nan 0.000 0.456 11 K N 0.089 120.455 120.400 -0.056 0.000 2.097 11 K HA -0.063 4.257 4.320 0.001 0.000 0.205 11 K C 2.271 178.906 176.600 0.058 0.000 1.050 11 K CA 1.387 57.675 56.287 0.002 0.000 0.938 11 K CB -0.399 32.090 32.500 -0.018 0.000 0.718 11 K HN 0.473 nan 8.250 nan 0.000 0.442 12 A N 1.033 123.878 122.820 0.043 0.000 1.855 12 A HA -0.096 4.225 4.320 0.001 0.000 0.215 12 A C 2.329 179.959 177.584 0.077 0.000 1.191 12 A CA 1.870 53.937 52.037 0.051 0.000 0.613 12 A CB -0.856 18.167 19.000 0.039 0.000 0.829 12 A HN 0.330 nan 8.150 nan 0.000 0.442 13 A N -1.852 121.031 122.820 0.105 0.000 1.930 13 A HA -0.152 4.169 4.320 0.001 0.000 0.217 13 A C 2.137 179.816 177.584 0.158 0.000 1.175 13 A CA 1.186 53.306 52.037 0.138 0.000 0.627 13 A CB -0.827 18.281 19.000 0.180 0.000 0.815 13 A HN 0.810 nan 8.150 nan 0.000 0.443 14 W N 0.627 121.925 121.300 -0.004 0.000 2.388 14 W HA -0.131 4.529 4.660 0.001 0.000 0.294 14 W C 2.189 178.718 176.519 0.016 0.000 1.212 14 W CA 1.272 58.619 57.345 0.004 0.000 1.271 14 W CB -0.343 29.083 29.460 -0.056 0.000 1.126 14 W HN 0.430 nan 8.180 nan 0.000 0.535 15 G N 1.144 109.989 108.800 0.075 0.000 2.514 15 G HA2 -0.347 3.614 3.960 0.001 0.000 0.217 15 G HA3 -0.347 3.614 3.960 0.001 0.000 0.217 15 G C 1.397 176.269 174.900 -0.045 0.000 1.198 15 G CA 1.490 46.594 45.100 0.006 0.000 0.780 15 G HN 0.090 nan 8.290 nan 0.000 0.565 16 K N 0.031 120.423 120.400 -0.014 0.000 2.173 16 K HA -0.053 4.268 4.320 0.001 0.000 0.207 16 K C 2.504 179.078 176.600 -0.044 0.000 1.046 16 K CA 0.819 57.102 56.287 -0.007 0.000 0.929 16 K CB -0.766 31.752 32.500 0.031 0.000 0.720 16 K HN 0.277 nan 8.250 nan 0.000 0.453 17 V N -0.362 119.460 119.914 -0.153 0.000 2.453 17 V HA -0.068 4.052 4.120 0.001 0.000 0.247 17 V C 1.650 177.568 176.094 -0.292 0.000 1.048 17 V CA 1.238 63.393 62.300 -0.241 0.000 1.049 17 V CB -1.204 30.264 31.823 -0.591 0.000 0.672 17 V HN 0.594 nan 8.190 nan 0.000 0.457 18 G N 0.599 109.218 108.800 -0.301 0.000 2.632 18 G HA2 -0.360 3.601 3.960 0.001 0.000 0.322 18 G HA3 -0.360 3.601 3.960 0.001 0.000 0.322 18 G C 1.174 175.917 174.900 -0.262 0.000 1.326 18 G CA 0.848 45.816 45.100 -0.219 0.000 0.986 18 G HN 1.042 nan 8.290 nan 0.000 0.541 19 A N -1.335 121.333 122.820 -0.253 0.000 2.125 19 A HA 0.001 4.322 4.320 0.001 0.000 0.219 19 A C 1.769 179.114 177.584 -0.398 0.000 1.156 19 A CA 2.028 53.887 52.037 -0.297 0.000 0.671 19 A CB -0.603 18.216 19.000 -0.301 0.000 0.794 19 A HN 0.736 nan 8.150 nan 0.000 0.459 20 H N -0.636 118.159 119.070 -0.458 0.000 2.556 20 H HA 0.197 4.754 4.556 0.001 0.000 0.268 20 H C 2.206 177.038 175.328 -0.826 0.000 0.996 20 H CA 0.585 56.195 56.048 -0.730 0.000 1.157 20 H CB -0.153 28.890 29.762 -1.199 0.000 1.355 20 H HN 0.590 nan 8.280 nan 0.000 0.597 21 A N 1.089 123.644 122.820 -0.442 0.000 1.883 21 A HA -0.135 4.186 4.320 0.001 0.000 0.217 21 A C 2.805 180.328 177.584 -0.100 0.000 1.186 21 A CA 1.598 53.445 52.037 -0.316 0.000 0.624 21 A CB -1.095 17.783 19.000 -0.202 0.000 0.822 21 A HN 0.463 nan 8.150 nan 0.000 0.444 22 G N -0.542 108.210 108.800 -0.081 0.000 2.422 22 G HA2 -0.208 3.753 3.960 0.001 0.000 0.218 22 G HA3 -0.208 3.753 3.960 0.001 0.000 0.218 22 G C 1.397 176.293 174.900 -0.007 0.000 1.146 22 G CA 0.992 46.083 45.100 -0.015 0.000 0.769 22 G HN 0.687 nan 8.290 nan 0.000 0.547 23 E N -0.589 119.572 120.200 -0.065 0.000 2.208 23 E HA -0.069 4.282 4.350 0.001 0.000 0.193 23 E C 2.098 178.770 176.600 0.119 0.000 0.988 23 E CA 0.485 56.889 56.400 0.007 0.000 0.828 23 E CB -0.105 29.588 29.700 -0.011 0.000 0.763 23 E HN 0.472 nan 8.360 nan 0.000 0.478 24 Y N 0.455 120.690 120.300 -0.108 0.000 2.263 24 Y HA 0.016 4.567 4.550 0.001 0.000 0.292 24 Y C 2.541 178.409 175.900 -0.052 0.000 1.130 24 Y CA 0.925 58.926 58.100 -0.165 0.000 1.179 24 Y CB -1.028 37.297 38.460 -0.225 0.000 0.998 24 Y HN 0.052 nan 8.280 nan 0.000 0.532 25 G N -0.410 108.495 108.800 0.175 0.000 2.418 25 G HA2 -0.178 3.782 3.960 0.001 0.000 0.217 25 G HA3 -0.178 3.782 3.960 0.001 0.000 0.217 25 G C 1.915 176.875 174.900 0.099 0.000 1.158 25 G CA 1.028 46.210 45.100 0.137 0.000 0.771 25 G HN 0.419 nan 8.290 nan 0.000 0.545 26 A N 0.410 123.292 122.820 0.104 0.000 2.014 26 A HA 0.070 4.391 4.320 0.001 0.000 0.218 26 A C 2.106 179.751 177.584 0.103 0.000 1.163 26 A CA 1.844 53.946 52.037 0.109 0.000 0.652 26 A CB -0.287 18.773 19.000 0.100 0.000 0.808 26 A HN 0.495 nan 8.150 nan 0.000 0.449 27 E N -0.107 120.149 120.200 0.094 0.000 2.158 27 E HA -0.005 4.346 4.350 0.001 0.000 0.191 27 E C 2.033 178.652 176.600 0.030 0.000 0.982 27 E CA 0.754 57.203 56.400 0.080 0.000 0.823 27 E CB -0.188 29.559 29.700 0.079 0.000 0.766 27 E HN 0.513 nan 8.360 nan 0.000 0.468 28 A N 1.148 123.974 122.820 0.011 0.000 1.930 28 A HA -0.098 4.223 4.320 0.001 0.000 0.217 28 A C 2.155 179.686 177.584 -0.089 0.000 1.175 28 A CA 0.843 52.859 52.037 -0.033 0.000 0.627 28 A CB -0.510 18.483 19.000 -0.011 0.000 0.815 28 A HN 0.286 nan 8.150 nan 0.000 0.443 29 L N -0.963 120.204 121.223 -0.094 0.000 2.056 29 L HA -0.185 4.155 4.340 0.001 0.000 0.207 29 L C 2.617 179.362 176.870 -0.209 0.000 1.078 29 L CA 1.765 56.433 54.840 -0.287 0.000 0.749 29 L CB -0.626 41.356 42.059 -0.128 0.000 0.901 29 L HN 0.548 nan 8.230 nan 0.000 0.433 30 E N 0.728 120.965 120.200 0.061 0.000 2.070 30 E HA -0.249 4.102 4.350 0.001 0.000 0.197 30 E C 2.326 178.964 176.600 0.064 0.000 1.004 30 E CA 1.439 57.930 56.400 0.152 0.000 0.805 30 E CB 0.107 29.900 29.700 0.156 0.000 0.744 30 E HN 0.429 nan 8.360 nan 0.000 0.451 31 R N -0.085 120.409 120.500 -0.010 0.000 2.115 31 R HA -0.075 4.266 4.340 0.001 0.000 0.230 31 R C 2.467 178.740 176.300 -0.045 0.000 1.111 31 R CA 1.334 57.410 56.100 -0.039 0.000 0.976 31 R CB -0.410 29.852 30.300 -0.064 0.000 0.870 31 R HN 0.329 nan 8.270 nan 0.000 0.445 32 M N 0.476 120.033 119.600 -0.071 0.000 2.123 32 M HA -0.060 4.421 4.480 0.001 0.000 0.263 32 M C 1.318 177.641 176.300 0.038 0.000 1.069 32 M CA 1.648 56.939 55.300 -0.015 0.000 1.133 32 M CB 0.050 32.517 32.600 -0.221 0.000 1.356 32 M HN -0.027 nan 8.290 nan 0.000 0.415 33 F N 0.867 120.831 119.950 0.023 0.000 2.171 33 F HA -0.148 4.380 4.527 0.001 0.000 0.300 33 F C 2.019 177.817 175.800 -0.003 0.000 1.090 33 F CA 1.274 59.279 58.000 0.009 0.000 1.293 33 F CB -0.995 37.989 39.000 -0.027 0.000 1.013 33 F HN 0.144 nan 8.300 nan 0.000 0.486 34 L N -1.361 119.955 121.223 0.155 0.000 2.023 34 L HA -0.153 4.187 4.340 0.001 0.000 0.205 34 L C 2.460 179.285 176.870 -0.077 0.000 1.073 34 L CA 1.253 56.114 54.840 0.035 0.000 0.745 34 L CB -0.870 41.188 42.059 -0.001 0.000 0.900 34 L HN -0.043 nan 8.230 nan 0.000 0.435 35 S N -0.821 114.752 115.700 -0.213 0.000 2.402 35 S HA -0.006 4.464 4.470 0.001 0.000 0.229 35 S C 0.272 174.453 174.600 -0.699 0.000 1.021 35 S CA 0.967 58.831 58.200 -0.561 0.000 0.974 35 S CB -0.032 62.615 63.200 -0.921 0.000 0.800 35 S HN 0.156 nan 8.310 nan 0.000 0.484 36 F N 0.543 120.534 119.950 0.067 0.000 2.550 36 F HA 0.401 4.928 4.527 0.001 0.000 0.348 36 F C -2.342 173.520 175.800 0.102 0.000 1.219 36 F CA -2.634 55.407 58.000 0.069 0.000 1.203 36 F CB 1.090 40.120 39.000 0.050 0.000 1.436 36 F HN -0.056 nan 8.300 nan 0.000 0.541 37 P HA -0.149 nan 4.420 nan 0.000 0.221 37 P C 1.927 179.338 177.300 0.185 0.000 1.145 37 P CA 1.355 64.555 63.100 0.167 0.000 0.795 37 P CB 0.265 32.026 31.700 0.101 0.000 0.775 38 T N -1.239 113.435 114.554 0.199 0.000 2.962 38 T HA -0.101 4.250 4.350 0.001 0.000 0.270 38 T C 1.612 176.449 174.700 0.227 0.000 1.088 38 T CA 1.916 64.121 62.100 0.175 0.000 1.127 38 T CB -0.874 68.085 68.868 0.152 0.000 0.883 38 T HN 0.279 nan 8.240 nan 0.000 0.493 39 T N -0.509 114.215 114.554 0.282 0.000 3.035 39 T HA 0.065 4.415 4.350 0.001 0.000 0.268 39 T C 1.713 176.699 174.700 0.477 0.000 1.109 39 T CA 0.579 62.892 62.100 0.355 0.000 1.119 39 T CB -0.228 68.797 68.868 0.261 0.000 0.900 39 T HN 0.404 nan 8.240 nan 0.000 0.503 40 K N 0.674 121.293 120.400 0.365 0.000 2.442 40 K HA 0.016 4.336 4.320 0.001 0.000 0.198 40 K C 2.186 178.897 176.600 0.185 0.000 1.042 40 K CA 0.847 57.275 56.287 0.236 0.000 0.958 40 K CB -0.369 32.182 32.500 0.085 0.000 0.766 40 K HN 0.278 nan 8.250 nan 0.000 0.474 41 T N 0.360 115.019 114.554 0.176 0.000 2.929 41 T HA -0.123 4.228 4.350 0.001 0.000 0.271 41 T C 0.905 175.562 174.700 -0.072 0.000 1.085 41 T CA 1.161 63.275 62.100 0.024 0.000 1.125 41 T CB -0.139 68.706 68.868 -0.038 0.000 0.874 41 T HN 0.249 nan 8.240 nan 0.000 0.494 42 Y N -1.074 119.272 120.300 0.077 0.000 2.466 42 Y HA 0.327 4.877 4.550 0.001 0.000 0.272 42 Y C 0.267 175.943 175.900 -0.374 0.000 1.169 42 Y CA -0.159 57.887 58.100 -0.090 0.000 1.285 42 Y CB 0.358 38.788 38.460 -0.050 0.000 1.078 42 Y HN 0.140 nan 8.280 nan 0.000 0.523 43 F N 0.449 120.386 119.950 -0.022 0.000 2.577 43 F HA 0.332 4.859 4.527 0.001 0.000 0.342 43 F C -1.965 173.738 175.800 -0.162 0.000 1.479 43 F CA -1.994 55.827 58.000 -0.298 0.000 1.110 43 F CB 0.909 39.490 39.000 -0.698 0.000 1.306 43 F HN -0.116 nan 8.300 nan 0.000 0.554 44 P HA -0.108 nan 4.420 nan 0.000 0.240 44 P C 1.105 178.527 177.300 0.203 0.000 1.190 44 P CA 1.181 64.351 63.100 0.116 0.000 0.781 44 P CB -0.157 31.586 31.700 0.072 0.000 0.931 45 H N -2.588 116.562 119.070 0.134 0.000 2.533 45 H HA 0.214 4.770 4.556 0.001 0.000 0.271 45 H C -0.246 175.294 175.328 0.354 0.000 1.000 45 H CA -0.436 55.736 56.048 0.206 0.000 1.149 45 H CB -0.606 29.267 29.762 0.184 0.000 1.375 45 H HN -0.015 nan 8.280 nan 0.000 0.582 46 F N 1.665 121.507 119.950 -0.179 0.000 2.483 46 F HA 0.284 4.812 4.527 0.001 0.000 0.329 46 F C 0.113 175.840 175.800 -0.121 0.000 1.064 46 F CA -1.757 56.130 58.000 -0.189 0.000 0.986 46 F CB 1.607 40.465 39.000 -0.238 0.000 1.218 46 F HN 0.010 nan 8.300 nan 0.000 0.484 47 D N 1.444 121.856 120.400 0.021 0.000 2.329 47 D HA 0.323 4.963 4.640 0.001 0.000 0.232 47 D C -0.225 176.070 176.300 -0.008 0.000 1.088 47 D CA -0.116 53.881 54.000 -0.004 0.000 0.835 47 D CB 0.763 41.545 40.800 -0.031 0.000 1.078 47 D HN 0.197 nan 8.370 nan 0.000 0.495 48 L N 2.927 124.124 121.223 -0.044 0.000 2.818 48 L HA 0.241 4.582 4.340 0.001 0.000 0.243 48 L C 0.356 177.216 176.870 -0.017 0.000 1.185 48 L CA 0.007 54.784 54.840 -0.106 0.000 0.988 48 L CB -1.043 40.822 42.059 -0.323 0.000 1.292 48 L HN 0.392 nan 8.230 nan 0.000 0.519 49 S N -2.666 113.041 115.700 0.012 0.000 2.600 49 S HA 0.049 4.519 4.470 0.001 0.000 0.265 49 S C 1.400 176.063 174.600 0.105 0.000 1.325 49 S CA -0.248 57.984 58.200 0.053 0.000 1.002 49 S CB 0.696 63.919 63.200 0.039 0.000 0.921 49 S HN 0.382 nan 8.310 nan 0.000 0.554 50 H N 1.806 120.889 119.070 0.022 0.000 2.330 50 H HA -0.152 4.404 4.556 0.001 0.000 0.290 50 H C 1.748 177.095 175.328 0.032 0.000 1.111 50 H CA 2.178 58.244 56.048 0.030 0.000 1.226 50 H CB -0.822 28.953 29.762 0.022 0.000 1.355 50 H HN 0.756 nan 8.280 nan 0.000 0.485 51 G N -0.810 107.892 108.800 -0.162 0.000 3.393 51 G HA2 0.045 4.006 3.960 0.001 0.000 0.255 51 G HA3 0.045 4.006 3.960 0.001 0.000 0.255 51 G C 0.004 174.841 174.900 -0.105 0.000 1.097 51 G CA 0.328 45.279 45.100 -0.249 0.000 0.780 51 G HN 0.510 nan 8.290 nan 0.000 0.540 52 S N 0.634 116.305 115.700 -0.049 0.000 2.673 52 S HA 0.248 4.718 4.470 0.001 0.000 0.308 52 S C 1.857 176.432 174.600 -0.041 0.000 1.246 52 S CA 0.358 58.536 58.200 -0.038 0.000 1.077 52 S CB 0.725 63.915 63.200 -0.016 0.000 0.814 52 S HN 0.536 nan 8.310 nan 0.000 0.503 53 A N 4.711 127.498 122.820 -0.056 0.000 2.067 53 A HA -0.077 4.244 4.320 0.001 0.000 0.219 53 A C 2.097 179.642 177.584 -0.065 0.000 1.158 53 A CA 1.402 53.409 52.037 -0.049 0.000 0.661 53 A CB -0.424 18.547 19.000 -0.048 0.000 0.801 53 A HN 0.939 nan 8.150 nan 0.000 0.452 54 Q N -0.591 119.124 119.800 -0.142 0.000 2.079 54 Q HA -0.097 4.244 4.340 0.001 0.000 0.200 54 Q C 2.076 178.043 176.000 -0.054 0.000 0.974 54 Q CA 1.608 57.244 55.803 -0.278 0.000 0.840 54 Q CB -0.270 28.021 28.738 -0.744 0.000 0.898 54 Q HN 0.503 nan 8.270 nan 0.000 0.430 55 V N 0.863 120.820 119.914 0.072 0.000 2.343 55 V HA -0.273 3.848 4.120 0.001 0.000 0.247 55 V C 2.010 178.218 176.094 0.191 0.000 1.051 55 V CA 1.732 64.175 62.300 0.238 0.000 1.036 55 V CB -0.422 31.534 31.823 0.222 0.000 0.654 55 V HN 0.196 nan 8.190 nan 0.000 0.451 56 K N 1.035 121.495 120.400 0.100 0.000 2.032 56 K HA -0.124 4.196 4.320 0.001 0.000 0.209 56 K C 2.140 178.794 176.600 0.090 0.000 1.048 56 K CA 1.703 58.035 56.287 0.076 0.000 0.927 56 K CB -1.216 31.300 32.500 0.028 0.000 0.712 56 K HN 0.497 nan 8.250 nan 0.000 0.441 57 G N -1.405 107.447 108.800 0.087 0.000 2.443 57 G HA2 -0.253 3.707 3.960 0.001 0.000 0.219 57 G HA3 -0.253 3.707 3.960 0.001 0.000 0.219 57 G C 1.390 176.371 174.900 0.135 0.000 1.131 57 G CA 0.910 46.061 45.100 0.085 0.000 0.775 57 G HN 0.365 nan 8.290 nan 0.000 0.547 58 H N 0.244 119.411 119.070 0.161 0.000 2.384 58 H HA 0.118 4.675 4.556 0.001 0.000 0.300 58 H C 2.766 178.200 175.328 0.177 0.000 1.057 58 H CA 1.380 57.570 56.048 0.238 0.000 1.370 58 H CB -0.355 29.654 29.762 0.411 0.000 1.417 58 H HN 0.222 nan 8.280 nan 0.000 0.527 59 G N 0.854 109.768 108.800 0.191 0.000 2.556 59 G HA2 -0.377 3.583 3.960 0.001 0.000 0.220 59 G HA3 -0.377 3.583 3.960 0.001 0.000 0.220 59 G C 1.603 176.544 174.900 0.068 0.000 1.156 59 G CA 1.334 46.502 45.100 0.114 0.000 0.766 59 G HN 0.379 nan 8.290 nan 0.000 0.583 60 K N 0.153 120.583 120.400 0.049 0.000 2.057 60 K HA -0.040 4.281 4.320 0.001 0.000 0.207 60 K C 2.604 179.218 176.600 0.024 0.000 1.049 60 K CA 1.286 57.595 56.287 0.037 0.000 0.931 60 K CB -0.140 32.375 32.500 0.025 0.000 0.714 60 K HN 0.202 nan 8.250 nan 0.000 0.440 61 K N 0.485 120.862 120.400 -0.038 0.000 2.103 61 K HA -0.125 4.196 4.320 0.001 0.000 0.207 61 K C 1.984 178.563 176.600 -0.035 0.000 1.048 61 K CA 1.110 57.350 56.287 -0.079 0.000 0.930 61 K CB -0.035 32.315 32.500 -0.250 0.000 0.716 61 K HN -0.068 nan 8.250 nan 0.000 0.444 62 V N 0.739 120.636 119.914 -0.028 0.000 2.358 62 V HA -0.222 3.899 4.120 0.001 0.000 0.246 62 V C 2.203 178.364 176.094 0.112 0.000 1.047 62 V CA 1.960 64.290 62.300 0.051 0.000 1.035 62 V CB -0.489 31.379 31.823 0.075 0.000 0.658 62 V HN 0.381 nan 8.190 nan 0.000 0.452 63 A N -0.049 122.860 122.820 0.149 0.000 1.902 63 A HA -0.256 4.065 4.320 0.001 0.000 0.217 63 A C 1.960 179.705 177.584 0.268 0.000 1.181 63 A CA 2.154 54.353 52.037 0.269 0.000 0.623 63 A CB -0.643 18.482 19.000 0.210 0.000 0.818 63 A HN 0.536 nan 8.150 nan 0.000 0.443 64 D N -0.013 120.484 120.400 0.161 0.000 2.117 64 D HA -0.014 4.627 4.640 0.001 0.000 0.198 64 D C 2.244 178.617 176.300 0.122 0.000 0.982 64 D CA 1.512 55.597 54.000 0.142 0.000 0.828 64 D CB -0.463 40.392 40.800 0.091 0.000 0.967 64 D HN 0.406 nan 8.370 nan 0.000 0.464 65 A N 0.521 123.395 122.820 0.091 0.000 1.908 65 A HA -0.150 4.170 4.320 0.001 0.000 0.218 65 A C 2.321 179.931 177.584 0.044 0.000 1.181 65 A CA 1.053 53.127 52.037 0.062 0.000 0.627 65 A CB -0.775 18.255 19.000 0.050 0.000 0.818 65 A HN 0.234 nan 8.150 nan 0.000 0.445 66 L N -1.121 120.129 121.223 0.046 0.000 2.109 66 L HA -0.122 4.219 4.340 0.001 0.000 0.207 66 L C 2.750 179.533 176.870 -0.144 0.000 1.086 66 L CA 1.589 56.392 54.840 -0.062 0.000 0.760 66 L CB -0.845 41.136 42.059 -0.129 0.000 0.910 66 L HN 0.328 nan 8.230 nan 0.000 0.437 67 T N -0.720 113.859 114.554 0.042 0.000 2.746 67 T HA -0.209 4.142 4.350 0.001 0.000 0.267 67 T C 1.751 176.508 174.700 0.095 0.000 1.039 67 T CA 1.540 63.724 62.100 0.140 0.000 1.142 67 T CB -0.374 68.730 68.868 0.394 0.000 0.866 67 T HN 0.377 nan 8.240 nan 0.000 0.444 68 N N 0.772 119.544 118.700 0.121 0.000 2.094 68 N HA -0.189 4.552 4.740 0.001 0.000 0.191 68 N C 2.082 177.709 175.510 0.195 0.000 1.023 68 N CA 1.358 54.509 53.050 0.169 0.000 0.857 68 N CB -0.153 38.397 38.487 0.105 0.000 1.013 68 N HN 0.395 nan 8.380 nan 0.000 0.426 69 A N 0.823 123.707 122.820 0.107 0.000 1.858 69 A HA -0.079 4.242 4.320 0.001 0.000 0.216 69 A C 2.463 180.143 177.584 0.160 0.000 1.190 69 A CA 1.320 53.440 52.037 0.139 0.000 0.617 69 A CB -0.931 18.135 19.000 0.110 0.000 0.827 69 A HN 0.194 nan 8.150 nan 0.000 0.443 70 V N -0.103 119.826 119.914 0.025 0.000 2.324 70 V HA -0.298 3.823 4.120 0.001 0.000 0.250 70 V C 2.990 179.037 176.094 -0.079 0.000 1.060 70 V CA 2.146 64.337 62.300 -0.182 0.000 1.042 70 V CB -1.100 30.464 31.823 -0.431 0.000 0.650 70 V HN 0.629 nan 8.190 nan 0.000 0.450 71 A N -1.404 121.398 122.820 -0.030 0.000 2.066 71 A HA -0.112 4.208 4.320 0.001 0.000 0.218 71 A C 1.301 178.707 177.584 -0.297 0.000 1.157 71 A CA 1.163 53.123 52.037 -0.129 0.000 0.670 71 A CB -0.449 18.490 19.000 -0.103 0.000 0.804 71 A HN 0.751 nan 8.150 nan 0.000 0.453 72 H N -2.033 117.044 119.070 0.010 0.000 2.591 72 H HA 0.313 4.869 4.556 0.001 0.000 0.241 72 H C 0.764 176.105 175.328 0.022 0.000 1.292 72 H CA -0.077 55.979 56.048 0.014 0.000 1.022 72 H CB 0.744 30.514 29.762 0.014 0.000 1.875 72 H HN 0.090 nan 8.280 nan 0.000 0.570 73 V N -0.059 119.904 119.914 0.081 0.000 2.970 73 V HA -0.121 4.000 4.120 0.001 0.000 0.260 73 V C 0.802 176.939 176.094 0.071 0.000 1.100 73 V CA 1.713 64.066 62.300 0.089 0.000 1.122 73 V CB 0.117 31.967 31.823 0.045 0.000 0.721 73 V HN 0.543 nan 8.190 nan 0.000 0.483 74 D N -0.188 120.246 120.400 0.057 0.000 2.368 74 D HA 0.148 4.789 4.640 0.001 0.000 0.218 74 D C 0.187 176.515 176.300 0.047 0.000 1.112 74 D CA 0.350 54.375 54.000 0.042 0.000 0.834 74 D CB 0.566 41.382 40.800 0.027 0.000 0.953 74 D HN 0.542 nan 8.370 nan 0.000 0.505 75 D N -0.348 120.092 120.400 0.067 0.000 3.279 75 D HA 0.130 4.771 4.640 0.001 0.000 0.336 75 D C 1.304 177.628 176.300 0.041 0.000 1.512 75 D CA -0.058 53.974 54.000 0.053 0.000 0.754 75 D CB 0.029 40.872 40.800 0.072 0.000 1.278 75 D HN -0.179 nan 8.370 nan 0.000 0.553 76 M N 0.048 119.668 119.600 0.033 0.000 2.117 76 M HA 0.012 4.493 4.480 0.001 0.000 0.262 76 M C -0.887 175.396 176.300 -0.028 0.000 1.065 76 M CA 1.710 57.015 55.300 0.008 0.000 1.114 76 M CB -0.790 31.807 32.600 -0.004 0.000 1.361 76 M HN 0.107 nan 8.290 nan 0.000 0.408 77 P HA -0.179 nan 4.420 nan 0.000 0.215 77 P C 0.921 178.194 177.300 -0.045 0.000 1.157 77 P CA 1.395 64.468 63.100 -0.046 0.000 0.874 77 P CB -0.209 31.467 31.700 -0.040 0.000 0.790 78 N N -0.530 118.147 118.700 -0.038 0.000 2.080 78 N HA -0.121 4.620 4.740 0.001 0.000 0.189 78 N C 1.677 177.145 175.510 -0.070 0.000 1.036 78 N CA 1.682 54.705 53.050 -0.045 0.000 0.846 78 N CB -1.044 37.422 38.487 -0.035 0.000 1.015 78 N HN -0.066 nan 8.380 nan 0.000 0.423 79 A N 0.685 123.450 122.820 -0.090 0.000 1.903 79 A HA -0.121 4.199 4.320 0.001 0.000 0.219 79 A C 2.012 179.543 177.584 -0.089 0.000 1.191 79 A CA 1.608 53.557 52.037 -0.145 0.000 0.638 79 A CB -0.775 18.148 19.000 -0.128 0.000 0.823 79 A HN 0.388 nan 8.150 nan 0.000 0.451 80 L N 0.348 121.535 121.223 -0.059 0.000 2.667 80 L HA 0.065 4.406 4.340 0.001 0.000 0.232 80 L C 2.262 179.114 176.870 -0.031 0.000 1.138 80 L CA 0.544 55.360 54.840 -0.040 0.000 0.921 80 L CB -0.100 41.929 42.059 -0.050 0.000 1.180 80 L HN 0.486 nan 8.230 nan 0.000 0.487 81 S N 1.260 116.938 115.700 -0.038 0.000 2.372 81 S HA -0.327 4.144 4.470 0.001 0.000 0.227 81 S C 2.241 176.833 174.600 -0.014 0.000 1.044 81 S CA 1.352 59.532 58.200 -0.035 0.000 1.050 81 S CB -0.523 62.655 63.200 -0.036 0.000 0.901 81 S HN 0.418 nan 8.310 nan 0.000 0.447 82 A N 1.772 124.592 122.820 -0.001 0.000 1.940 82 A HA 0.081 4.401 4.320 0.001 0.000 0.219 82 A C 2.362 179.977 177.584 0.052 0.000 1.176 82 A CA 1.594 53.644 52.037 0.021 0.000 0.631 82 A CB -0.847 18.165 19.000 0.019 0.000 0.814 82 A HN 0.564 nan 8.150 nan 0.000 0.446 83 L N -0.114 121.153 121.223 0.072 0.000 2.313 83 L HA -0.102 4.239 4.340 0.001 0.000 0.214 83 L C 2.690 179.684 176.870 0.207 0.000 1.119 83 L CA 0.954 55.897 54.840 0.173 0.000 0.809 83 L CB -0.248 41.912 42.059 0.168 0.000 0.933 83 L HN 0.416 nan 8.230 nan 0.000 0.449 84 S N -0.318 115.420 115.700 0.063 0.000 2.343 84 S HA -0.188 4.283 4.470 0.001 0.000 0.219 84 S C 1.457 176.064 174.600 0.011 0.000 1.033 84 S CA 1.204 59.405 58.200 0.001 0.000 1.014 84 S CB -0.369 62.788 63.200 -0.072 0.000 0.915 84 S HN 0.402 nan 8.310 nan 0.000 0.435 85 D N 1.747 122.158 120.400 0.018 0.000 2.127 85 D HA -0.133 4.508 4.640 0.001 0.000 0.190 85 D C 1.968 178.318 176.300 0.083 0.000 1.000 85 D CA 0.897 54.939 54.000 0.070 0.000 0.839 85 D CB -0.627 40.229 40.800 0.093 0.000 0.955 85 D HN 0.157 nan 8.370 nan 0.000 0.446 86 L N 0.329 121.580 121.223 0.047 0.000 1.978 86 L HA -0.286 4.055 4.340 0.001 0.000 0.218 86 L C 2.331 179.160 176.870 -0.070 0.000 1.075 86 L CA 2.018 56.841 54.840 -0.029 0.000 0.767 86 L CB -0.475 41.547 42.059 -0.062 0.000 0.890 86 L HN 0.175 nan 8.230 nan 0.000 0.434 87 H N -1.235 117.867 119.070 0.054 0.000 2.372 87 H HA 0.027 4.583 4.556 0.001 0.000 0.301 87 H C 2.055 177.413 175.328 0.050 0.000 1.065 87 H CA 1.458 57.571 56.048 0.108 0.000 1.364 87 H CB 0.062 29.951 29.762 0.211 0.000 1.406 87 H HN 0.483 nan 8.280 nan 0.000 0.521 88 A N -0.700 122.100 122.820 -0.034 0.000 1.878 88 A HA -0.101 4.220 4.320 0.001 0.000 0.213 88 A C 1.928 179.357 177.584 -0.259 0.000 1.192 88 A CA 1.300 53.036 52.037 -0.502 0.000 0.619 88 A CB -0.408 18.206 19.000 -0.643 0.000 0.837 88 A HN 0.592 nan 8.150 nan 0.000 0.446 89 H N -1.861 117.102 119.070 -0.179 0.000 2.595 89 H HA 0.212 4.768 4.556 0.001 0.000 0.265 89 H C 1.793 177.105 175.328 -0.026 0.000 0.953 89 H CA 1.016 57.009 56.048 -0.092 0.000 1.197 89 H CB 0.254 29.967 29.762 -0.082 0.000 1.438 89 H HN 0.483 nan 8.280 nan 0.000 0.531 90 K N 0.252 120.648 120.400 -0.007 0.000 2.412 90 K HA 0.078 4.398 4.320 0.001 0.000 0.201 90 K C 1.479 178.071 176.600 -0.012 0.000 1.275 90 K CA -0.007 56.238 56.287 -0.070 0.000 0.910 90 K CB 0.376 32.819 32.500 -0.095 0.000 1.346 90 K HN 0.151 nan 8.250 nan 0.000 0.490 91 L N 1.220 122.448 121.223 0.009 0.000 2.492 91 L HA 0.193 4.534 4.340 0.001 0.000 0.223 91 L C 0.216 177.204 176.870 0.196 0.000 1.132 91 L CA 0.114 54.991 54.840 0.062 0.000 0.850 91 L CB -0.199 41.870 42.059 0.016 0.000 0.966 91 L HN 0.165 nan 8.230 nan 0.000 0.454 92 R N 0.334 120.966 120.500 0.221 0.000 2.974 92 R HA -0.140 4.200 4.340 0.001 0.000 0.258 92 R C -0.980 175.616 176.300 0.494 0.000 0.892 92 R CA 0.036 56.367 56.100 0.385 0.000 0.664 92 R CB -1.376 29.101 30.300 0.295 0.000 1.478 92 R HN 0.010 nan 8.270 nan 0.000 0.498 93 V N 2.375 122.594 119.914 0.508 0.000 2.432 93 V HA 0.050 4.171 4.120 0.001 0.000 0.271 93 V C 0.851 177.174 176.094 0.381 0.000 1.046 93 V CA -0.446 62.034 62.300 0.300 0.000 0.945 93 V CB 1.398 33.292 31.823 0.119 0.000 0.992 93 V HN 0.391 nan 8.190 nan 0.000 0.471 94 D N 7.515 128.077 120.400 0.269 0.000 2.581 94 D HA -0.012 4.629 4.640 0.001 0.000 0.238 94 D C -1.462 174.950 176.300 0.186 0.000 1.145 94 D CA -1.073 53.026 54.000 0.163 0.000 0.866 94 D CB 1.740 42.646 40.800 0.177 0.000 1.151 94 D HN 0.260 nan 8.370 nan 0.000 0.500 95 P HA -0.157 nan 4.420 nan 0.000 0.218 95 P C 1.578 179.025 177.300 0.245 0.000 1.148 95 P CA 0.299 63.594 63.100 0.325 0.000 0.822 95 P CB 0.211 31.979 31.700 0.112 0.000 0.784 96 V N -0.092 119.875 119.914 0.089 0.000 2.688 96 V HA -0.282 3.838 4.120 0.001 0.000 0.256 96 V C 1.641 177.715 176.094 -0.033 0.000 1.084 96 V CA 2.075 64.387 62.300 0.019 0.000 1.103 96 V CB -1.280 30.534 31.823 -0.016 0.000 0.688 96 V HN 0.152 nan 8.190 nan 0.000 0.480 97 N N -0.971 117.689 118.700 -0.066 0.000 2.331 97 N HA -0.062 4.679 4.740 0.001 0.000 0.180 97 N C 1.561 176.892 175.510 -0.298 0.000 1.019 97 N CA 1.157 54.076 53.050 -0.220 0.000 0.881 97 N CB -0.174 38.118 38.487 -0.325 0.000 0.972 97 N HN 0.523 nan 8.380 nan 0.000 0.435 98 F N 1.577 121.480 119.950 -0.078 0.000 2.234 98 F HA -0.028 4.500 4.527 0.001 0.000 0.299 98 F C 2.122 177.876 175.800 -0.077 0.000 1.087 98 F CA 0.905 58.857 58.000 -0.081 0.000 1.340 98 F CB -0.029 38.927 39.000 -0.074 0.000 1.031 98 F HN -0.103 nan 8.300 nan 0.000 0.500 99 K N 0.334 120.776 120.400 0.070 0.000 2.057 99 K HA -0.112 4.209 4.320 0.001 0.000 0.206 99 K C 1.922 178.493 176.600 -0.048 0.000 1.050 99 K CA 1.253 57.545 56.287 0.008 0.000 0.935 99 K CB -0.384 32.096 32.500 -0.034 0.000 0.715 99 K HN 0.266 nan 8.250 nan 0.000 0.439 100 L N 0.539 121.661 121.223 -0.169 0.000 2.141 100 L HA -0.133 4.208 4.340 0.001 0.000 0.209 100 L C 2.315 179.157 176.870 -0.046 0.000 1.094 100 L CA 0.398 55.073 54.840 -0.275 0.000 0.763 100 L CB -0.349 41.362 42.059 -0.580 0.000 0.908 100 L HN 0.152 nan 8.230 nan 0.000 0.437 101 L N -0.965 120.213 121.223 -0.075 0.000 2.072 101 L HA -0.069 4.271 4.340 0.001 0.000 0.205 101 L C 2.497 179.374 176.870 0.012 0.000 1.079 101 L CA 1.591 56.396 54.840 -0.059 0.000 0.752 101 L CB -0.354 41.623 42.059 -0.135 0.000 0.906 101 L HN 0.034 nan 8.230 nan 0.000 0.436 102 S N -1.174 114.553 115.700 0.045 0.000 2.383 102 S HA -0.216 4.255 4.470 0.001 0.000 0.227 102 S C 1.920 176.592 174.600 0.121 0.000 1.026 102 S CA 1.125 59.372 58.200 0.079 0.000 0.981 102 S CB -0.672 62.577 63.200 0.083 0.000 0.818 102 S HN 0.689 nan 8.310 nan 0.000 0.472 103 H N 0.308 119.406 119.070 0.048 0.000 2.321 103 H HA -0.113 4.444 4.556 0.001 0.000 0.300 103 H C 2.010 177.389 175.328 0.085 0.000 1.087 103 H CA 1.799 57.897 56.048 0.084 0.000 1.319 103 H CB -0.337 29.478 29.762 0.089 0.000 1.379 103 H HN 0.390 nan 8.280 nan 0.000 0.501 104 C N 0.856 120.101 119.300 -0.091 0.000 2.425 104 C HA -0.116 4.345 4.460 0.001 0.000 0.277 104 C C 2.957 177.870 174.990 -0.129 0.000 1.280 104 C CA 0.234 59.158 59.018 -0.157 0.000 1.744 104 C CB -1.100 26.624 27.740 -0.027 0.000 1.989 104 C HN 0.497 nan 8.230 nan 0.000 0.491 105 L N 0.515 121.711 121.223 -0.045 0.000 2.043 105 L HA -0.152 4.189 4.340 0.001 0.000 0.212 105 L C 2.374 179.230 176.870 -0.024 0.000 1.075 105 L CA 1.764 56.608 54.840 0.007 0.000 0.752 105 L CB -1.195 40.916 42.059 0.087 0.000 0.891 105 L HN 0.357 nan 8.230 nan 0.000 0.432 106 L N -2.073 119.134 121.223 -0.025 0.000 2.056 106 L HA -0.175 4.165 4.340 0.001 0.000 0.207 106 L C 2.432 179.128 176.870 -0.290 0.000 1.078 106 L CA 0.546 55.366 54.840 -0.034 0.000 0.749 106 L CB -0.522 41.606 42.059 0.115 0.000 0.901 106 L HN 0.058 nan 8.230 nan 0.000 0.433 107 V N -0.407 119.320 119.914 -0.310 0.000 2.332 107 V HA -0.309 3.812 4.120 0.001 0.000 0.248 107 V C 2.562 178.465 176.094 -0.319 0.000 1.055 107 V CA 2.399 64.492 62.300 -0.346 0.000 1.038 107 V CB -0.865 30.755 31.823 -0.338 0.000 0.651 107 V HN 0.484 nan 8.190 nan 0.000 0.450 108 T N 0.324 114.732 114.554 -0.243 0.000 2.708 108 T HA -0.142 4.209 4.350 0.001 0.000 0.266 108 T C 1.877 176.410 174.700 -0.277 0.000 1.037 108 T CA 1.378 63.356 62.100 -0.204 0.000 1.146 108 T CB -0.314 68.445 68.868 -0.182 0.000 0.865 108 T HN 0.146 nan 8.240 nan 0.000 0.435 109 L N 1.229 122.257 121.223 -0.325 0.000 2.046 109 L HA 0.069 4.410 4.340 0.001 0.000 0.208 109 L C 2.810 179.377 176.870 -0.505 0.000 1.077 109 L CA 1.497 56.138 54.840 -0.333 0.000 0.747 109 L CB -1.530 40.454 42.059 -0.125 0.000 0.896 109 L HN 0.256 nan 8.230 nan 0.000 0.432 110 A N -0.904 121.385 122.820 -0.885 0.000 2.019 110 A HA -0.063 4.257 4.320 0.001 0.000 0.219 110 A C 2.381 179.665 177.584 -0.500 0.000 1.164 110 A CA 1.470 52.871 52.037 -1.059 0.000 0.644 110 A CB -0.628 17.602 19.000 -1.285 0.000 0.805 110 A HN 0.372 nan 8.150 nan 0.000 0.449 111 A N -2.153 120.418 122.820 -0.414 0.000 2.119 111 A HA -0.015 4.306 4.320 0.001 0.000 0.216 111 A C 1.810 179.078 177.584 -0.528 0.000 1.152 111 A CA 1.210 53.008 52.037 -0.397 0.000 0.708 111 A CB -0.463 18.312 19.000 -0.374 0.000 0.805 111 A HN 0.677 nan 8.150 nan 0.000 0.460 112 H N -1.910 116.954 119.070 -0.344 0.000 3.205 112 H HA 0.321 4.878 4.556 0.001 0.000 0.252 112 H C -0.255 174.964 175.328 -0.181 0.000 1.015 112 H CA 0.139 56.009 56.048 -0.297 0.000 1.192 112 H CB 0.572 30.009 29.762 -0.541 0.000 1.474 112 H HN 0.286 nan 8.280 nan 0.000 0.484 113 L N 3.376 124.552 121.223 -0.077 0.000 2.679 113 L HA 0.232 4.572 4.340 0.001 0.000 0.238 113 L C -1.849 175.029 176.870 0.013 0.000 1.330 113 L CA -1.239 53.598 54.840 -0.005 0.000 0.935 113 L CB 1.350 43.432 42.059 0.038 0.000 1.243 113 L HN -0.055 nan 8.230 nan 0.000 0.484 114 P HA -0.085 nan 4.420 nan 0.000 0.222 114 P C 1.382 178.720 177.300 0.062 0.000 1.153 114 P CA 0.845 63.957 63.100 0.019 0.000 0.798 114 P CB 0.609 32.300 31.700 -0.016 0.000 0.796 115 A N 1.511 124.362 122.820 0.051 0.000 1.897 115 A HA -0.124 4.197 4.320 0.001 0.000 0.215 115 A C 1.982 179.614 177.584 0.080 0.000 1.181 115 A CA 1.302 53.372 52.037 0.056 0.000 0.620 115 A CB -0.781 18.243 19.000 0.040 0.000 0.821 115 A HN 0.174 nan 8.150 nan 0.000 0.443 116 E N -0.965 119.295 120.200 0.100 0.000 2.478 116 E HA 0.022 4.373 4.350 0.001 0.000 0.194 116 E C 0.000 176.708 176.600 0.179 0.000 1.045 116 E CA -0.143 56.326 56.400 0.116 0.000 0.868 116 E CB -0.466 29.296 29.700 0.104 0.000 0.885 116 E HN 0.517 nan 8.360 nan 0.000 0.505 117 F N 4.040 124.002 119.950 0.019 0.000 2.606 117 F HA 0.136 4.663 4.527 0.001 0.000 0.347 117 F C 0.309 176.136 175.800 0.045 0.000 1.207 117 F CA -0.507 57.506 58.000 0.021 0.000 1.306 117 F CB -0.234 38.751 39.000 -0.024 0.000 1.657 117 F HN -0.221 nan 8.300 nan 0.000 0.606 118 T N 1.103 115.641 114.554 -0.026 0.000 2.770 118 T HA 0.277 4.627 4.350 0.001 0.000 0.281 118 T C -1.593 173.010 174.700 -0.162 0.000 0.981 118 T CA -1.505 60.562 62.100 -0.055 0.000 0.955 118 T CB 0.794 69.650 68.868 -0.019 0.000 1.060 118 T HN 0.076 nan 8.240 nan 0.000 0.531 119 P HA -0.062 nan 4.420 nan 0.000 0.215 119 P C 1.703 178.926 177.300 -0.128 0.000 1.157 119 P CA 1.613 64.646 63.100 -0.111 0.000 0.868 119 P CB -0.372 31.287 31.700 -0.068 0.000 0.788 120 A N -0.801 121.969 122.820 -0.084 0.000 1.902 120 A HA -0.149 4.172 4.320 0.001 0.000 0.217 120 A C 2.327 179.879 177.584 -0.053 0.000 1.181 120 A CA 1.792 53.792 52.037 -0.061 0.000 0.623 120 A CB -1.659 17.320 19.000 -0.035 0.000 0.818 120 A HN 0.024 nan 8.150 nan 0.000 0.443 121 V N -0.389 119.489 119.914 -0.060 0.000 2.427 121 V HA -0.286 3.835 4.120 0.001 0.000 0.248 121 V C 2.405 178.470 176.094 -0.047 0.000 1.051 121 V CA 2.236 64.516 62.300 -0.032 0.000 1.048 121 V CB -1.088 30.735 31.823 -0.001 0.000 0.666 121 V HN 0.857 nan 8.190 nan 0.000 0.456 122 H N 0.180 119.013 119.070 -0.396 0.000 2.352 122 H HA -0.176 4.380 4.556 0.001 0.000 0.299 122 H C 2.252 177.485 175.328 -0.159 0.000 1.097 122 H CA 1.412 57.143 56.048 -0.529 0.000 1.311 122 H CB 0.119 29.346 29.762 -0.891 0.000 1.377 122 H HN 0.423 nan 8.280 nan 0.000 0.504 123 A N 0.233 123.019 122.820 -0.055 0.000 1.858 123 A HA -0.168 4.153 4.320 0.001 0.000 0.216 123 A C 2.606 180.206 177.584 0.027 0.000 1.190 123 A CA 1.692 53.693 52.037 -0.061 0.000 0.617 123 A CB -0.889 18.059 19.000 -0.087 0.000 0.827 123 A HN 0.500 nan 8.150 nan 0.000 0.443 124 S N -0.335 115.386 115.700 0.035 0.000 2.365 124 S HA -0.170 4.301 4.470 0.001 0.000 0.225 124 S C 1.829 176.513 174.600 0.140 0.000 1.039 124 S CA 1.626 59.867 58.200 0.067 0.000 1.033 124 S CB -0.441 62.784 63.200 0.042 0.000 0.887 124 S HN 0.357 nan 8.310 nan 0.000 0.447 125 L N 1.846 123.170 121.223 0.170 0.000 2.083 125 L HA -0.080 4.261 4.340 0.001 0.000 0.209 125 L C 2.030 179.073 176.870 0.288 0.000 1.083 125 L CA 1.752 56.751 54.840 0.266 0.000 0.752 125 L CB -1.072 41.156 42.059 0.282 0.000 0.899 125 L HN 0.283 nan 8.230 nan 0.000 0.433 126 D N -1.051 119.489 120.400 0.233 0.000 2.144 126 D HA -0.193 4.448 4.640 0.001 0.000 0.199 126 D C 2.109 178.483 176.300 0.122 0.000 0.984 126 D CA 1.276 55.388 54.000 0.186 0.000 0.834 126 D CB 0.183 41.083 40.800 0.166 0.000 0.955 126 D HN 0.234 nan 8.370 nan 0.000 0.465 127 K N -0.795 119.676 120.400 0.118 0.000 2.062 127 K HA -0.073 4.247 4.320 0.001 0.000 0.205 127 K C 1.979 178.641 176.600 0.103 0.000 1.051 127 K CA 0.775 57.113 56.287 0.085 0.000 0.941 127 K CB -0.318 32.227 32.500 0.074 0.000 0.719 127 K HN 0.176 nan 8.250 nan 0.000 0.440 128 F N 2.196 122.150 119.950 0.007 0.000 2.069 128 F HA -0.196 4.332 4.527 0.001 0.000 0.298 128 F C 1.722 177.507 175.800 -0.024 0.000 1.113 128 F CA 1.462 59.452 58.000 -0.018 0.000 1.214 128 F CB -0.453 38.533 39.000 -0.024 0.000 0.978 128 F HN -0.122 nan 8.300 nan 0.000 0.474 129 L N 0.005 121.105 121.223 -0.205 0.000 2.131 129 L HA -0.162 4.179 4.340 0.001 0.000 0.210 129 L C 2.757 179.510 176.870 -0.195 0.000 1.092 129 L CA 1.006 55.668 54.840 -0.296 0.000 0.759 129 L CB -1.113 40.919 42.059 -0.045 0.000 0.903 129 L HN 0.311 nan 8.230 nan 0.000 0.435 130 A N -0.929 121.833 122.820 -0.098 0.000 1.972 130 A HA -0.172 4.149 4.320 0.001 0.000 0.219 130 A C 2.513 180.024 177.584 -0.121 0.000 1.169 130 A CA 1.995 53.987 52.037 -0.075 0.000 0.635 130 A CB -0.424 18.560 19.000 -0.026 0.000 0.810 130 A HN 0.351 nan 8.150 nan 0.000 0.446 131 S N -0.617 114.993 115.700 -0.150 0.000 2.357 131 S HA -0.089 4.382 4.470 0.001 0.000 0.221 131 S C 1.917 176.382 174.600 -0.226 0.000 1.031 131 S CA 1.229 59.337 58.200 -0.154 0.000 0.982 131 S CB -0.372 62.764 63.200 -0.106 0.000 0.853 131 S HN 0.331 nan 8.310 nan 0.000 0.458 132 V N 1.844 121.544 119.914 -0.356 0.000 2.332 132 V HA -0.190 3.931 4.120 0.001 0.000 0.248 132 V C 2.423 178.338 176.094 -0.297 0.000 1.055 132 V CA 1.956 64.040 62.300 -0.359 0.000 1.038 132 V CB -0.922 30.598 31.823 -0.505 0.000 0.651 132 V HN 0.421 nan 8.190 nan 0.000 0.450 133 S N -0.436 115.099 115.700 -0.275 0.000 2.359 133 S HA -0.227 4.244 4.470 0.001 0.000 0.224 133 S C 2.078 176.433 174.600 -0.408 0.000 1.035 133 S CA 2.010 59.995 58.200 -0.358 0.000 1.018 133 S CB -0.497 62.603 63.200 -0.167 0.000 0.876 133 S HN 0.700 nan 8.310 nan 0.000 0.448 134 T N 2.226 116.631 114.554 -0.249 0.000 2.652 134 T HA -0.100 4.251 4.350 0.001 0.000 0.267 134 T C 1.942 176.519 174.700 -0.205 0.000 1.039 134 T CA 1.492 63.478 62.100 -0.191 0.000 1.153 134 T CB -0.546 68.248 68.868 -0.124 0.000 0.863 134 T HN 0.197 nan 8.240 nan 0.000 0.428 135 V N 1.528 121.321 119.914 -0.201 0.000 2.343 135 V HA -0.107 4.013 4.120 0.001 0.000 0.247 135 V C 2.497 178.456 176.094 -0.225 0.000 1.051 135 V CA 1.381 63.574 62.300 -0.178 0.000 1.036 135 V CB -0.661 31.074 31.823 -0.147 0.000 0.654 135 V HN 0.458 nan 8.190 nan 0.000 0.451 136 L N 0.650 121.674 121.223 -0.331 0.000 2.201 136 L HA -0.106 4.235 4.340 0.001 0.000 0.212 136 L C 2.347 178.961 176.870 -0.428 0.000 1.105 136 L CA 2.024 56.630 54.840 -0.390 0.000 0.775 136 L CB -0.868 40.844 42.059 -0.577 0.000 0.913 136 L HN 0.599 nan 8.230 nan 0.000 0.440 137 T N -5.991 108.292 114.554 -0.452 0.000 3.122 137 T HA 0.079 4.430 4.350 0.001 0.000 0.250 137 T C 1.751 176.351 174.700 -0.167 0.000 1.067 137 T CA 0.150 62.102 62.100 -0.247 0.000 0.966 137 T CB 0.500 69.315 68.868 -0.088 0.000 1.002 137 T HN -0.004 nan 8.240 nan 0.000 0.542 138 S N 1.451 117.034 115.700 -0.194 0.000 2.383 138 S HA -0.103 4.368 4.470 0.001 0.000 0.229 138 S C 2.164 176.689 174.600 -0.126 0.000 1.030 138 S CA 0.846 58.967 58.200 -0.132 0.000 1.002 138 S CB -0.249 62.874 63.200 -0.128 0.000 0.829 138 S HN 0.389 nan 8.310 nan 0.000 0.467 139 K N 0.494 120.768 120.400 -0.210 0.000 2.015 139 K HA -0.151 4.170 4.320 0.001 0.000 0.216 139 K C 1.828 178.373 176.600 -0.092 0.000 1.052 139 K CA 1.631 57.788 56.287 -0.218 0.000 0.937 139 K CB -0.767 31.535 32.500 -0.331 0.000 0.719 139 K HN 0.399 nan 8.250 nan 0.000 0.446 140 Y N 0.447 120.732 120.300 -0.025 0.000 2.133 140 Y HA -0.262 4.289 4.550 0.002 0.000 0.279 140 Y C 1.424 177.311 175.900 -0.023 0.000 1.209 140 Y CA 1.392 59.485 58.100 -0.011 0.000 1.152 140 Y CB -0.528 37.929 38.460 -0.005 0.000 0.961 140 Y HN 0.154 nan 8.280 nan 0.000 0.512 141 R N 0.000 120.566 120.500 0.110 0.000 2.786 141 R HA 0.000 4.341 4.340 0.001 0.000 0.208 141 R CA 0.000 56.125 56.100 0.042 0.000 0.921 141 R CB 0.000 30.315 30.300 0.025 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535