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 3hrw_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSGEDKSNI KAAWGKIGGH GAEYGAEALE RMFASFPTTK TYFPHFDVSH DATA SEQUENCE GSAQVKGHGK KVADALASAA GHLDDLPGAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA SHHPADFTPA 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 0.000 176.085 176.094 -0.014 0.000 1.182 1 V CA 0.000 62.290 62.300 -0.017 0.000 1.235 1 V CB 0.000 31.810 31.823 -0.022 0.000 1.184 2 L N 2.177 123.393 121.223 -0.011 0.000 2.553 2 L HA 0.609 4.863 4.340 -0.143 0.000 0.185 2 L C 1.471 178.337 176.870 -0.007 0.000 1.137 2 L CA 1.751 56.588 54.840 -0.005 0.000 0.919 2 L CB 0.515 42.578 42.059 0.006 0.000 1.560 2 L HN 1.066 nan 8.230 nan 0.000 0.515 3 S N -1.897 113.799 115.700 -0.006 0.000 3.833 3 S HA -0.157 4.227 4.470 -0.143 0.000 0.638 3 S C 0.498 175.091 174.600 -0.012 0.000 1.967 3 S CA -0.112 58.082 58.200 -0.011 0.000 2.145 3 S CB -1.714 61.480 63.200 -0.010 0.000 0.329 3 S HN 1.002 nan 8.310 nan 0.000 1.786 4 G N 0.925 109.717 108.800 -0.013 0.000 2.545 4 G HA2 0.251 4.125 3.960 -0.143 0.000 0.212 4 G HA3 0.251 4.125 3.960 -0.143 0.000 0.212 4 G C 1.071 175.961 174.900 -0.015 0.000 1.144 4 G CA 0.790 45.883 45.100 -0.013 0.000 0.813 4 G HN 1.242 nan 8.290 nan 0.000 0.531 5 E N 0.483 120.674 120.200 -0.016 0.000 2.445 5 E HA 0.103 4.367 4.350 -0.143 0.000 0.189 5 E C 0.577 177.165 176.600 -0.020 0.000 1.069 5 E CA 0.177 56.566 56.400 -0.018 0.000 0.871 5 E CB 0.174 29.864 29.700 -0.016 0.000 0.991 5 E HN 0.125 nan 8.360 nan 0.000 0.481 6 D N 1.777 122.165 120.400 -0.020 0.000 2.183 6 D HA -0.041 4.513 4.640 -0.143 0.000 0.205 6 D C 1.369 177.649 176.300 -0.034 0.000 0.962 6 D CA 0.904 54.891 54.000 -0.021 0.000 0.849 6 D CB 0.147 40.940 40.800 -0.012 0.000 0.978 6 D HN 0.123 nan 8.370 nan 0.000 0.488 7 K N 0.489 120.867 120.400 -0.036 0.000 2.063 7 K HA -0.111 4.123 4.320 -0.143 0.000 0.208 7 K C 2.089 178.651 176.600 -0.064 0.000 1.048 7 K CA 1.196 57.449 56.287 -0.057 0.000 0.928 7 K CB -0.254 32.220 32.500 -0.044 0.000 0.713 7 K HN -0.032 nan 8.250 nan 0.000 0.442 8 S N 1.075 116.750 115.700 -0.043 0.000 2.359 8 S HA -0.228 4.156 4.470 -0.143 0.000 0.223 8 S C 1.782 176.362 174.600 -0.034 0.000 1.039 8 S CA 1.754 59.933 58.200 -0.035 0.000 1.042 8 S CB -0.377 62.809 63.200 -0.025 0.000 0.915 8 S HN 0.344 nan 8.310 nan 0.000 0.439 9 N N 0.660 119.341 118.700 -0.033 0.000 2.106 9 N HA -0.022 4.632 4.740 -0.143 0.000 0.188 9 N C 1.937 177.429 175.510 -0.030 0.000 1.029 9 N CA 1.553 54.588 53.050 -0.024 0.000 0.848 9 N CB -0.325 38.150 38.487 -0.020 0.000 1.007 9 N HN 0.422 nan 8.380 nan 0.000 0.423 10 I N 1.648 122.172 120.570 -0.076 0.000 2.068 10 I HA -0.352 3.732 4.170 -0.143 0.000 0.238 10 I C 2.527 178.571 176.117 -0.122 0.000 1.046 10 I CA 1.556 62.749 61.300 -0.179 0.000 1.306 10 I CB -0.324 37.477 38.000 -0.333 0.000 1.023 10 I HN 0.117 nan 8.210 nan 0.000 0.399 11 K N 0.667 120.998 120.400 -0.115 0.000 2.009 11 K HA -0.205 4.029 4.320 -0.143 0.000 0.210 11 K C 2.190 178.805 176.600 0.026 0.000 1.049 11 K CA 1.765 58.029 56.287 -0.039 0.000 0.929 11 K CB -0.319 32.149 32.500 -0.054 0.000 0.714 11 K HN 0.367 nan 8.250 nan 0.000 0.440 12 A N 0.835 123.656 122.820 0.002 0.000 1.869 12 A HA -0.256 3.978 4.320 -0.143 0.000 0.218 12 A C 2.349 179.944 177.584 0.017 0.000 1.203 12 A CA 2.533 54.574 52.037 0.007 0.000 0.638 12 A CB -1.254 17.744 19.000 -0.003 0.000 0.831 12 A HN 0.470 nan 8.150 nan 0.000 0.450 13 A N -2.475 120.365 122.820 0.033 0.000 1.930 13 A HA -0.148 4.086 4.320 -0.143 0.000 0.217 13 A C 2.090 179.689 177.584 0.026 0.000 1.175 13 A CA 1.108 53.162 52.037 0.028 0.000 0.627 13 A CB -0.805 18.238 19.000 0.071 0.000 0.815 13 A HN 0.810 nan 8.150 nan 0.000 0.443 14 W N 0.655 121.857 121.300 -0.162 0.000 2.611 14 W HA -0.065 4.489 4.660 -0.176 0.000 0.251 14 W C 1.949 178.401 176.519 -0.110 0.000 1.265 14 W CA 0.652 57.899 57.345 -0.162 0.000 1.295 14 W CB -0.040 29.288 29.460 -0.220 0.000 1.129 14 W HN 0.472 nan 8.180 nan 0.000 0.630 15 G N 0.566 109.382 108.800 0.027 0.000 2.394 15 G HA2 -0.301 3.573 3.960 -0.143 0.000 0.214 15 G HA3 -0.301 3.573 3.960 -0.143 0.000 0.214 15 G C 1.469 176.338 174.900 -0.052 0.000 1.176 15 G CA 1.003 46.099 45.100 -0.006 0.000 0.786 15 G HN 0.177 nan 8.290 nan 0.000 0.533 16 K N 0.123 120.464 120.400 -0.098 0.000 2.074 16 K HA -0.133 4.101 4.320 -0.143 0.000 0.209 16 K C 2.495 179.070 176.600 -0.043 0.000 1.048 16 K CA 1.382 57.620 56.287 -0.082 0.000 0.926 16 K CB -0.214 32.196 32.500 -0.151 0.000 0.713 16 K HN 0.255 nan 8.250 nan 0.000 0.444 17 I N 0.648 121.093 120.570 -0.209 0.000 2.091 17 I HA -0.197 3.887 4.170 -0.143 0.000 0.239 17 I C 2.038 178.201 176.117 0.077 0.000 1.061 17 I CA 1.768 63.022 61.300 -0.077 0.000 1.317 17 I CB -2.340 35.389 38.000 -0.452 0.000 1.031 17 I HN 0.551 nan 8.210 nan 0.000 0.401 18 G N 0.977 109.759 108.800 -0.030 0.000 2.652 18 G HA2 -0.358 3.516 3.960 -0.143 0.000 0.318 18 G HA3 -0.358 3.516 3.960 -0.143 0.000 0.318 18 G C 1.150 176.039 174.900 -0.018 0.000 1.295 18 G CA 1.010 46.103 45.100 -0.012 0.000 0.999 18 G HN 0.624 nan 8.290 nan 0.000 0.548 19 G N -1.514 107.236 108.800 -0.083 0.000 2.479 19 G HA2 -0.103 3.772 3.960 -0.143 0.000 0.220 19 G HA3 -0.103 3.772 3.960 -0.143 0.000 0.220 19 G C 1.338 176.144 174.900 -0.156 0.000 1.115 19 G CA 1.699 46.719 45.100 -0.133 0.000 0.757 19 G HN 0.921 nan 8.290 nan 0.000 0.560 20 H N -0.101 118.936 119.070 -0.056 0.000 2.545 20 H HA 0.080 4.547 4.556 -0.147 0.000 0.282 20 H C 2.690 177.921 175.328 -0.162 0.000 1.020 20 H CA 0.161 56.107 56.048 -0.169 0.000 1.243 20 H CB 0.168 29.851 29.762 -0.133 0.000 1.377 20 H HN 0.371 nan 8.280 nan 0.000 0.581 21 G N 0.997 109.874 108.800 0.129 0.000 2.586 21 G HA2 -0.399 3.475 3.960 -0.143 0.000 0.218 21 G HA3 -0.399 3.475 3.960 -0.143 0.000 0.218 21 G C 1.979 176.967 174.900 0.147 0.000 1.216 21 G CA 1.128 46.334 45.100 0.176 0.000 0.786 21 G HN 0.503 nan 8.290 nan 0.000 0.583 22 A N 1.322 124.180 122.820 0.063 0.000 1.903 22 A HA -0.168 4.067 4.320 -0.143 0.000 0.219 22 A C 2.218 179.815 177.584 0.021 0.000 1.191 22 A CA 2.338 54.404 52.037 0.048 0.000 0.638 22 A CB -0.619 18.392 19.000 0.018 0.000 0.823 22 A HN 0.580 nan 8.150 nan 0.000 0.451 23 E N -1.404 118.756 120.200 -0.067 0.000 2.110 23 E HA -0.207 4.058 4.350 -0.143 0.000 0.193 23 E C 1.795 178.350 176.600 -0.076 0.000 0.988 23 E CA 1.412 57.739 56.400 -0.122 0.000 0.804 23 E CB -0.453 29.106 29.700 -0.235 0.000 0.745 23 E HN 0.754 nan 8.360 nan 0.000 0.458 24 Y N 1.394 121.726 120.300 0.053 0.000 2.036 24 Y HA -0.173 4.283 4.550 -0.157 0.000 0.273 24 Y C 2.848 178.769 175.900 0.036 0.000 1.135 24 Y CA 1.477 59.613 58.100 0.060 0.000 1.106 24 Y CB -1.279 37.208 38.460 0.046 0.000 0.976 24 Y HN 0.116 nan 8.280 nan 0.000 0.483 25 G N -0.304 108.630 108.800 0.223 0.000 2.556 25 G HA2 -0.363 3.511 3.960 -0.143 0.000 0.220 25 G HA3 -0.363 3.511 3.960 -0.143 0.000 0.220 25 G C 1.944 176.887 174.900 0.072 0.000 1.156 25 G CA 1.877 47.056 45.100 0.132 0.000 0.766 25 G HN 0.559 nan 8.290 nan 0.000 0.583 26 A N 1.560 124.415 122.820 0.059 0.000 1.892 26 A HA -0.153 4.081 4.320 -0.143 0.000 0.218 26 A C 2.266 179.861 177.584 0.019 0.000 1.188 26 A CA 2.443 54.497 52.037 0.028 0.000 0.631 26 A CB -0.603 18.398 19.000 0.002 0.000 0.822 26 A HN 0.690 nan 8.150 nan 0.000 0.447 27 E N -0.300 119.922 120.200 0.036 0.000 2.112 27 E HA 0.119 4.383 4.350 -0.143 0.000 0.190 27 E C 1.983 178.582 176.600 -0.002 0.000 0.979 27 E CA 1.084 57.503 56.400 0.032 0.000 0.814 27 E CB -0.512 29.226 29.700 0.063 0.000 0.762 27 E HN 0.435 nan 8.360 nan 0.000 0.460 28 A N 2.094 124.917 122.820 0.005 0.000 1.903 28 A HA -0.209 4.025 4.320 -0.143 0.000 0.219 28 A C 2.347 179.863 177.584 -0.113 0.000 1.191 28 A CA 1.853 53.868 52.037 -0.036 0.000 0.638 28 A CB -1.041 17.962 19.000 0.004 0.000 0.823 28 A HN 0.345 nan 8.150 nan 0.000 0.451 29 L N -0.985 120.149 121.223 -0.149 0.000 2.013 29 L HA -0.277 3.977 4.340 -0.143 0.000 0.212 29 L C 2.723 179.292 176.870 -0.501 0.000 1.073 29 L CA 2.100 56.701 54.840 -0.398 0.000 0.753 29 L CB -0.638 41.267 42.059 -0.255 0.000 0.890 29 L HN 0.643 nan 8.230 nan 0.000 0.432 30 E N 0.326 120.449 120.200 -0.129 0.000 2.058 30 E HA -0.245 4.019 4.350 -0.143 0.000 0.194 30 E C 2.365 178.954 176.600 -0.018 0.000 0.997 30 E CA 1.198 57.622 56.400 0.040 0.000 0.801 30 E CB 0.084 29.835 29.700 0.085 0.000 0.746 30 E HN 0.380 nan 8.360 nan 0.000 0.450 31 R N 0.136 120.593 120.500 -0.071 0.000 2.094 31 R HA -0.203 4.051 4.340 -0.143 0.000 0.239 31 R C 2.620 178.859 176.300 -0.102 0.000 1.137 31 R CA 1.871 57.925 56.100 -0.077 0.000 0.943 31 R CB -0.647 29.601 30.300 -0.087 0.000 0.850 31 R HN 0.344 nan 8.270 nan 0.000 0.433 32 M N 0.599 120.112 119.600 -0.144 0.000 2.352 32 M HA -0.257 4.137 4.480 -0.143 0.000 0.260 32 M C 1.819 178.105 176.300 -0.023 0.000 1.068 32 M CA 2.094 57.342 55.300 -0.087 0.000 1.082 32 M CB -0.301 32.136 32.600 -0.272 0.000 1.262 32 M HN 0.015 nan 8.290 nan 0.000 0.444 33 F N 0.554 120.549 119.950 0.075 0.000 2.225 33 F HA -0.185 4.253 4.527 -0.148 0.000 0.302 33 F C 2.570 178.384 175.800 0.024 0.000 1.068 33 F CA 1.185 59.225 58.000 0.068 0.000 1.327 33 F CB -1.846 37.184 39.000 0.051 0.000 1.043 33 F HN 0.317 nan 8.300 nan 0.000 0.506 34 A N -0.974 121.922 122.820 0.127 0.000 1.855 34 A HA -0.091 4.144 4.320 -0.143 0.000 0.213 34 A C 2.474 180.005 177.584 -0.089 0.000 1.195 34 A CA 1.640 53.693 52.037 0.027 0.000 0.610 34 A CB -1.118 17.880 19.000 -0.002 0.000 0.837 34 A HN 0.255 nan 8.150 nan 0.000 0.444 35 S N -1.177 114.375 115.700 -0.247 0.000 2.368 35 S HA 0.061 4.446 4.470 -0.143 0.000 0.224 35 S C -0.236 173.878 174.600 -0.811 0.000 1.029 35 S CA 0.817 58.623 58.200 -0.655 0.000 0.988 35 S CB -0.267 62.325 63.200 -1.013 0.000 0.838 35 S HN 0.391 nan 8.310 nan 0.000 0.462 36 F N 0.491 120.502 119.950 0.102 0.000 2.552 36 F HA 0.422 4.859 4.527 -0.149 0.000 0.369 36 F C -2.187 173.717 175.800 0.173 0.000 1.112 36 F CA -2.553 55.515 58.000 0.112 0.000 1.129 36 F CB 1.118 40.172 39.000 0.090 0.000 1.360 36 F HN -0.059 nan 8.300 nan 0.000 0.473 37 P HA -0.184 nan 4.420 nan 0.000 0.215 37 P C 2.035 179.487 177.300 0.254 0.000 1.157 37 P CA 1.748 64.981 63.100 0.222 0.000 0.868 37 P CB 0.196 31.979 31.700 0.139 0.000 0.788 38 T N -1.703 112.991 114.554 0.234 0.000 2.946 38 T HA -0.124 4.141 4.350 -0.143 0.000 0.271 38 T C 1.397 176.284 174.700 0.310 0.000 1.104 38 T CA 1.883 64.107 62.100 0.206 0.000 1.114 38 T CB -1.094 67.871 68.868 0.161 0.000 0.867 38 T HN 0.121 nan 8.240 nan 0.000 0.513 39 T N 1.268 116.078 114.554 0.428 0.000 2.867 39 T HA -0.024 4.240 4.350 -0.143 0.000 0.268 39 T C 1.895 177.055 174.700 0.767 0.000 1.057 39 T CA 0.962 63.418 62.100 0.594 0.000 1.136 39 T CB -0.143 69.038 68.868 0.522 0.000 0.874 39 T HN 0.488 nan 8.240 nan 0.000 0.466 40 K N 0.898 121.632 120.400 0.558 0.000 2.127 40 K HA -0.131 4.103 4.320 -0.143 0.000 0.208 40 K C 2.073 178.765 176.600 0.153 0.000 1.047 40 K CA 1.667 58.003 56.287 0.082 0.000 0.927 40 K CB -0.395 32.071 32.500 -0.056 0.000 0.716 40 K HN 0.330 nan 8.250 nan 0.000 0.450 41 T N 0.023 114.653 114.554 0.127 0.000 3.163 41 T HA -0.069 4.195 4.350 -0.143 0.000 0.260 41 T C 0.796 175.393 174.700 -0.173 0.000 1.156 41 T CA 0.676 62.747 62.100 -0.047 0.000 1.072 41 T CB -0.187 68.601 68.868 -0.133 0.000 0.937 41 T HN 0.237 nan 8.240 nan 0.000 0.528 42 Y N -0.199 120.113 120.300 0.020 0.000 2.490 42 Y HA 0.340 4.809 4.550 -0.134 0.000 0.281 42 Y C 0.259 175.839 175.900 -0.534 0.000 1.174 42 Y CA -0.475 57.484 58.100 -0.235 0.000 1.295 42 Y CB 0.101 38.415 38.460 -0.244 0.000 1.062 42 Y HN 0.201 nan 8.280 nan 0.000 0.522 43 F N -0.737 119.221 119.950 0.013 0.000 2.646 43 F HA 0.350 4.763 4.527 -0.191 0.000 0.336 43 F C -2.169 173.638 175.800 0.012 0.000 1.437 43 F CA -2.057 55.877 58.000 -0.111 0.000 1.142 43 F CB 0.921 39.675 39.000 -0.410 0.000 1.530 43 F HN -0.118 nan 8.300 nan 0.000 0.591 44 P HA -0.151 nan 4.420 nan 0.000 0.219 44 P C 1.554 179.010 177.300 0.260 0.000 1.150 44 P CA 1.464 64.657 63.100 0.155 0.000 0.814 44 P CB -0.018 31.696 31.700 0.023 0.000 0.787 45 H N -2.153 116.954 119.070 0.063 0.000 2.403 45 H HA 0.055 4.524 4.556 -0.144 0.000 0.298 45 H C 0.668 176.168 175.328 0.288 0.000 1.059 45 H CA -0.290 55.841 56.048 0.139 0.000 1.363 45 H CB -1.727 28.112 29.762 0.128 0.000 1.410 45 H HN 0.006 nan 8.280 nan 0.000 0.528 46 F N 3.073 122.919 119.950 -0.174 0.000 2.602 46 F HA 0.041 4.462 4.527 -0.175 0.000 0.367 46 F C 1.165 176.924 175.800 -0.069 0.000 1.126 46 F CA -0.616 57.299 58.000 -0.142 0.000 1.321 46 F CB 0.082 39.001 39.000 -0.135 0.000 1.094 46 F HN 0.175 nan 8.300 nan 0.000 0.594 47 D N 2.401 122.834 120.400 0.055 0.000 2.351 47 D HA 0.157 4.711 4.640 -0.143 0.000 0.251 47 D C 0.491 176.786 176.300 -0.008 0.000 1.137 47 D CA -0.166 53.838 54.000 0.007 0.000 0.879 47 D CB 1.367 42.149 40.800 -0.029 0.000 1.181 47 D HN 0.333 nan 8.370 nan 0.000 0.448 48 V N 1.027 120.934 119.914 -0.013 0.000 3.376 48 V HA 0.274 4.308 4.120 -0.143 0.000 0.313 48 V C 0.711 176.825 176.094 0.032 0.000 1.393 48 V CA -0.558 61.730 62.300 -0.019 0.000 1.125 48 V CB -0.370 31.361 31.823 -0.152 0.000 1.037 48 V HN 0.308 nan 8.190 nan 0.000 0.440 49 S N 1.036 116.747 115.700 0.018 0.000 2.584 49 S HA 0.130 4.515 4.470 -0.143 0.000 0.270 49 S C 1.360 175.988 174.600 0.046 0.000 1.346 49 S CA 0.519 58.744 58.200 0.042 0.000 1.018 49 S CB 0.332 63.549 63.200 0.028 0.000 0.899 49 S HN 0.793 nan 8.310 nan 0.000 0.542 50 H N 1.870 120.950 119.070 0.017 0.000 2.325 50 H HA -0.146 4.325 4.556 -0.140 0.000 0.293 50 H C 0.785 176.118 175.328 0.008 0.000 1.106 50 H CA 1.572 57.630 56.048 0.017 0.000 1.247 50 H CB -0.423 29.343 29.762 0.008 0.000 1.359 50 H HN 0.551 nan 8.280 nan 0.000 0.488 51 G N 0.035 108.588 108.800 -0.411 0.000 2.368 51 G HA2 0.415 4.289 3.960 -0.143 0.000 0.320 51 G HA3 0.415 4.289 3.960 -0.143 0.000 0.320 51 G C -1.361 173.427 174.900 -0.187 0.000 1.158 51 G CA -0.204 44.651 45.100 -0.408 0.000 0.912 51 G HN 0.346 nan 8.290 nan 0.000 0.456 52 S N 0.512 116.108 115.700 -0.173 0.000 2.566 52 S HA 0.540 4.925 4.470 -0.143 0.000 0.273 52 S C 0.915 175.424 174.600 -0.151 0.000 1.157 52 S CA 0.232 58.345 58.200 -0.146 0.000 0.938 52 S CB 1.522 64.633 63.200 -0.148 0.000 1.087 52 S HN 1.165 nan 8.310 nan 0.000 0.474 53 A N 3.334 126.069 122.820 -0.142 0.000 2.066 53 A HA -0.014 4.220 4.320 -0.143 0.000 0.218 53 A C 1.817 179.284 177.584 -0.196 0.000 1.157 53 A CA 1.324 53.282 52.037 -0.131 0.000 0.670 53 A CB -0.422 18.517 19.000 -0.101 0.000 0.804 53 A HN 0.836 nan 8.150 nan 0.000 0.453 54 Q N -0.442 119.176 119.800 -0.303 0.000 2.096 54 Q HA -0.089 4.165 4.340 -0.143 0.000 0.197 54 Q C 2.152 177.691 176.000 -0.768 0.000 0.964 54 Q CA 1.838 57.274 55.803 -0.612 0.000 0.838 54 Q CB -0.168 28.120 28.738 -0.750 0.000 0.906 54 Q HN 0.683 nan 8.270 nan 0.000 0.444 55 V N -1.345 118.310 119.914 -0.432 0.000 2.591 55 V HA -0.099 3.935 4.120 -0.143 0.000 0.249 55 V C 2.005 178.081 176.094 -0.029 0.000 1.053 55 V CA 1.842 64.067 62.300 -0.125 0.000 1.068 55 V CB -0.496 31.343 31.823 0.027 0.000 0.689 55 V HN 0.215 nan 8.190 nan 0.000 0.462 56 K N 1.042 121.395 120.400 -0.079 0.000 2.283 56 K HA 0.001 4.235 4.320 -0.143 0.000 0.202 56 K C 2.043 178.633 176.600 -0.017 0.000 1.048 56 K CA 1.377 57.637 56.287 -0.045 0.000 0.948 56 K CB -0.571 31.888 32.500 -0.069 0.000 0.742 56 K HN 0.588 nan 8.250 nan 0.000 0.458 57 G N -0.242 108.530 108.800 -0.045 0.000 2.394 57 G HA2 -0.271 3.603 3.960 -0.143 0.000 0.214 57 G HA3 -0.271 3.603 3.960 -0.143 0.000 0.214 57 G C 1.373 176.359 174.900 0.143 0.000 1.176 57 G CA 0.968 46.072 45.100 0.005 0.000 0.786 57 G HN 0.408 nan 8.290 nan 0.000 0.533 58 H N 0.618 119.762 119.070 0.122 0.000 2.384 58 H HA 0.116 4.813 4.556 0.236 0.000 0.300 58 H C 2.662 178.125 175.328 0.224 0.000 1.057 58 H CA 1.529 57.748 56.048 0.285 0.000 1.370 58 H CB -0.655 29.469 29.762 0.603 0.000 1.417 58 H HN 0.201 nan 8.280 nan 0.000 0.527 59 G N 1.373 110.219 108.800 0.076 0.000 2.556 59 G HA2 -0.449 3.425 3.960 -0.143 0.000 0.220 59 G HA3 -0.449 3.425 3.960 -0.143 0.000 0.220 59 G C 1.714 176.619 174.900 0.008 0.000 1.156 59 G CA 1.456 46.558 45.100 0.004 0.000 0.766 59 G HN 0.611 nan 8.290 nan 0.000 0.583 60 K N 0.488 120.908 120.400 0.034 0.000 2.113 60 K HA -0.130 4.104 4.320 -0.143 0.000 0.208 60 K C 2.269 178.904 176.600 0.059 0.000 1.047 60 K CA 1.734 58.050 56.287 0.048 0.000 0.928 60 K CB -0.197 32.329 32.500 0.043 0.000 0.716 60 K HN 0.240 nan 8.250 nan 0.000 0.446 61 K N 0.596 121.023 120.400 0.044 0.000 2.296 61 K HA 0.038 4.272 4.320 -0.143 0.000 0.200 61 K C 1.881 178.500 176.600 0.031 0.000 1.048 61 K CA 0.640 56.964 56.287 0.063 0.000 0.966 61 K CB 0.128 32.699 32.500 0.118 0.000 0.754 61 K HN -0.035 nan 8.250 nan 0.000 0.466 62 V N 1.323 121.195 119.914 -0.071 0.000 2.220 62 V HA -0.310 3.725 4.120 -0.143 0.000 0.246 62 V C 2.273 178.433 176.094 0.110 0.000 1.049 62 V CA 2.242 64.535 62.300 -0.011 0.000 1.003 62 V CB -0.889 30.912 31.823 -0.036 0.000 0.634 62 V HN 0.380 nan 8.190 nan 0.000 0.444 63 A N -0.099 122.801 122.820 0.133 0.000 1.948 63 A HA -0.308 3.926 4.320 -0.143 0.000 0.220 63 A C 1.902 179.633 177.584 0.245 0.000 1.177 63 A CA 2.363 54.532 52.037 0.221 0.000 0.636 63 A CB -0.831 18.281 19.000 0.186 0.000 0.815 63 A HN 0.603 nan 8.150 nan 0.000 0.449 64 D N 0.058 120.562 120.400 0.174 0.000 2.103 64 D HA -0.101 4.453 4.640 -0.143 0.000 0.190 64 D C 2.286 178.701 176.300 0.191 0.000 0.997 64 D CA 1.883 55.985 54.000 0.170 0.000 0.833 64 D CB -0.544 40.331 40.800 0.126 0.000 0.961 64 D HN 0.430 nan 8.370 nan 0.000 0.447 65 A N 0.423 123.340 122.820 0.162 0.000 1.917 65 A HA -0.186 4.048 4.320 -0.143 0.000 0.219 65 A C 2.353 180.035 177.584 0.164 0.000 1.182 65 A CA 1.389 53.510 52.037 0.140 0.000 0.633 65 A CB -0.887 18.182 19.000 0.115 0.000 0.819 65 A HN 0.264 nan 8.150 nan 0.000 0.448 66 L N -1.066 120.291 121.223 0.223 0.000 2.056 66 L HA -0.118 4.136 4.340 -0.143 0.000 0.207 66 L C 3.048 180.128 176.870 0.350 0.000 1.078 66 L CA 0.991 56.012 54.840 0.301 0.000 0.749 66 L CB -0.760 41.554 42.059 0.425 0.000 0.901 66 L HN 0.392 nan 8.230 nan 0.000 0.433 67 A N -0.539 122.529 122.820 0.413 0.000 1.978 67 A HA -0.239 3.995 4.320 -0.143 0.000 0.220 67 A C 2.577 180.316 177.584 0.258 0.000 1.170 67 A CA 2.150 54.434 52.037 0.413 0.000 0.636 67 A CB -0.651 18.575 19.000 0.375 0.000 0.810 67 A HN 0.360 nan 8.150 nan 0.000 0.448 68 S N -0.675 115.170 115.700 0.241 0.000 2.368 68 S HA 0.007 4.391 4.470 -0.143 0.000 0.224 68 S C 2.194 176.990 174.600 0.327 0.000 1.029 68 S CA 1.393 59.746 58.200 0.255 0.000 0.988 68 S CB -0.437 62.860 63.200 0.162 0.000 0.838 68 S HN 0.801 nan 8.310 nan 0.000 0.462 69 A N 1.308 124.279 122.820 0.252 0.000 1.902 69 A HA 0.158 4.392 4.320 -0.143 0.000 0.217 69 A C 2.325 180.043 177.584 0.223 0.000 1.181 69 A CA 1.753 53.946 52.037 0.260 0.000 0.623 69 A CB -1.236 17.919 19.000 0.257 0.000 0.818 69 A HN 0.727 nan 8.150 nan 0.000 0.443 70 A N -1.040 121.806 122.820 0.043 0.000 2.225 70 A HA 0.234 4.468 4.320 -0.143 0.000 0.215 70 A C 1.860 179.364 177.584 -0.135 0.000 1.164 70 A CA 1.516 53.395 52.037 -0.263 0.000 0.710 70 A CB -0.706 17.974 19.000 -0.533 0.000 0.780 70 A HN 0.815 nan 8.150 nan 0.000 0.473 71 G N -2.276 106.476 108.800 -0.081 0.000 3.192 71 G HA2 0.376 4.251 3.960 -0.143 0.000 0.239 71 G HA3 0.376 4.251 3.960 -0.143 0.000 0.239 71 G C 0.020 174.491 174.900 -0.714 0.000 1.084 71 G CA 0.021 44.909 45.100 -0.353 0.000 0.784 71 G HN 0.631 nan 8.290 nan 0.000 0.540 72 H N -0.352 118.728 119.070 0.017 0.000 2.823 72 H HA 0.266 4.735 4.556 -0.146 0.000 0.222 72 H C 0.663 176.002 175.328 0.018 0.000 1.414 72 H CA -0.519 55.539 56.048 0.018 0.000 1.289 72 H CB 0.397 30.172 29.762 0.022 0.000 1.970 72 H HN 0.056 nan 8.280 nan 0.000 0.517 73 L N 0.013 121.279 121.223 0.071 0.000 2.492 73 L HA 0.012 4.266 4.340 -0.143 0.000 0.223 73 L C 1.554 178.448 176.870 0.040 0.000 1.132 73 L CA 1.002 55.877 54.840 0.059 0.000 0.850 73 L CB 0.024 42.102 42.059 0.032 0.000 0.966 73 L HN 0.462 nan 8.230 nan 0.000 0.454 74 D N -0.418 120.005 120.400 0.039 0.000 2.183 74 D HA -0.101 4.454 4.640 -0.143 0.000 0.203 74 D C 0.409 176.726 176.300 0.028 0.000 0.969 74 D CA 1.032 55.048 54.000 0.027 0.000 0.842 74 D CB 0.230 41.044 40.800 0.024 0.000 0.957 74 D HN 0.245 nan 8.370 nan 0.000 0.484 75 D N -0.469 119.957 120.400 0.043 0.000 2.616 75 D HA 0.155 4.709 4.640 -0.143 0.000 0.238 75 D C 0.294 176.617 176.300 0.039 0.000 1.354 75 D CA -0.426 53.591 54.000 0.028 0.000 0.970 75 D CB 1.544 42.355 40.800 0.019 0.000 1.369 75 D HN -0.204 nan 8.370 nan 0.000 0.585 76 L N 4.471 125.705 121.223 0.019 0.000 2.357 76 L HA 0.290 4.544 4.340 -0.143 0.000 0.211 76 L C -0.986 175.871 176.870 -0.023 0.000 1.075 76 L CA 0.046 54.890 54.840 0.008 0.000 0.830 76 L CB -1.210 40.843 42.059 -0.009 0.000 0.996 76 L HN 0.301 nan 8.230 nan 0.000 0.467 77 P HA -0.218 nan 4.420 nan 0.000 0.214 77 P C 1.832 179.119 177.300 -0.021 0.000 1.169 77 P CA 2.360 65.442 63.100 -0.030 0.000 0.908 77 P CB -0.329 31.357 31.700 -0.024 0.000 0.791 78 G N -0.317 108.474 108.800 -0.015 0.000 2.503 78 G HA2 -0.294 3.580 3.960 -0.143 0.000 0.221 78 G HA3 -0.294 3.580 3.960 -0.143 0.000 0.221 78 G C 1.675 176.556 174.900 -0.031 0.000 1.131 78 G CA 1.437 46.527 45.100 -0.017 0.000 0.756 78 G HN 0.444 nan 8.290 nan 0.000 0.572 79 A N 0.420 123.215 122.820 -0.042 0.000 1.861 79 A HA 0.294 4.528 4.320 -0.143 0.000 0.212 79 A C 2.212 179.776 177.584 -0.033 0.000 1.199 79 A CA 0.807 52.802 52.037 -0.070 0.000 0.613 79 A CB -0.340 18.598 19.000 -0.103 0.000 0.846 79 A HN 0.298 nan 8.150 nan 0.000 0.446 80 L N 0.755 121.963 121.223 -0.024 0.000 2.700 80 L HA -0.044 4.211 4.340 -0.143 0.000 0.240 80 L C 2.228 179.100 176.870 0.004 0.000 1.162 80 L CA 0.245 55.077 54.840 -0.013 0.000 0.874 80 L CB -0.381 41.651 42.059 -0.046 0.000 1.001 80 L HN 0.272 nan 8.230 nan 0.000 0.447 81 S N 0.457 116.157 115.700 0.001 0.000 2.383 81 S HA -0.239 4.145 4.470 -0.143 0.000 0.229 81 S C 2.310 176.928 174.600 0.031 0.000 1.030 81 S CA 1.345 59.552 58.200 0.011 0.000 1.002 81 S CB -0.121 63.079 63.200 0.001 0.000 0.829 81 S HN 0.602 nan 8.310 nan 0.000 0.467 82 A N 1.591 124.433 122.820 0.036 0.000 1.841 82 A HA -0.084 4.150 4.320 -0.143 0.000 0.216 82 A C 1.786 179.426 177.584 0.094 0.000 1.199 82 A CA 1.423 53.493 52.037 0.055 0.000 0.621 82 A CB -0.855 18.179 19.000 0.056 0.000 0.835 82 A HN 0.404 nan 8.150 nan 0.000 0.445 83 L N 0.439 121.737 121.223 0.126 0.000 2.633 83 L HA 0.005 4.260 4.340 -0.143 0.000 0.235 83 L C 2.473 179.495 176.870 0.255 0.000 1.163 83 L CA 1.392 56.375 54.840 0.238 0.000 0.859 83 L CB -1.203 40.995 42.059 0.232 0.000 0.973 83 L HN 0.421 nan 8.230 nan 0.000 0.451 84 S N -0.638 115.142 115.700 0.133 0.000 2.345 84 S HA -0.167 4.217 4.470 -0.143 0.000 0.219 84 S C 1.674 176.355 174.600 0.135 0.000 1.031 84 S CA 1.551 59.812 58.200 0.102 0.000 0.984 84 S CB 0.122 63.354 63.200 0.053 0.000 0.874 84 S HN 0.572 nan 8.310 nan 0.000 0.451 85 D N -0.112 120.351 120.400 0.105 0.000 2.355 85 D HA 0.135 4.689 4.640 -0.143 0.000 0.206 85 D C 1.889 178.237 176.300 0.080 0.000 1.010 85 D CA 0.109 54.162 54.000 0.088 0.000 0.875 85 D CB -0.058 40.772 40.800 0.050 0.000 0.966 85 D HN 0.273 nan 8.370 nan 0.000 0.512 86 L N 0.099 121.377 121.223 0.093 0.000 2.051 86 L HA -0.254 4.000 4.340 -0.143 0.000 0.214 86 L C 1.532 178.390 176.870 -0.020 0.000 1.076 86 L CA 1.853 56.715 54.840 0.037 0.000 0.758 86 L CB -0.293 41.798 42.059 0.054 0.000 0.890 86 L HN 0.188 nan 8.230 nan 0.000 0.433 87 H N -1.222 117.890 119.070 0.070 0.000 2.535 87 H HA 0.149 4.593 4.556 -0.186 0.000 0.273 87 H C 1.909 177.200 175.328 -0.062 0.000 0.983 87 H CA 0.868 56.983 56.048 0.111 0.000 1.238 87 H CB 0.054 29.999 29.762 0.306 0.000 1.412 87 H HN 0.523 nan 8.280 nan 0.000 0.562 88 A N -0.577 122.161 122.820 -0.137 0.000 1.901 88 A HA -0.003 4.232 4.320 -0.143 0.000 0.210 88 A C 1.555 178.847 177.584 -0.487 0.000 1.208 88 A CA 0.882 52.514 52.037 -0.676 0.000 0.644 88 A CB 0.104 18.814 19.000 -0.484 0.000 0.863 88 A HN 0.420 nan 8.150 nan 0.000 0.454 89 H N -1.967 116.975 119.070 -0.213 0.000 2.927 89 H HA 0.083 4.552 4.556 -0.146 0.000 0.255 89 H C 1.886 177.157 175.328 -0.096 0.000 0.974 89 H CA 1.082 57.048 56.048 -0.137 0.000 1.199 89 H CB 0.582 30.287 29.762 -0.096 0.000 1.447 89 H HN 0.483 nan 8.280 nan 0.000 0.467 90 K N 1.188 121.611 120.400 0.038 0.000 2.005 90 K HA -0.043 4.191 4.320 -0.143 0.000 0.206 90 K C 1.687 178.254 176.600 -0.054 0.000 1.044 90 K CA 1.109 57.387 56.287 -0.015 0.000 0.942 90 K CB -0.222 32.261 32.500 -0.028 0.000 0.727 90 K HN -0.010 nan 8.250 nan 0.000 0.439 91 L N 1.011 122.189 121.223 -0.075 0.000 2.354 91 L HA 0.293 4.547 4.340 -0.143 0.000 0.212 91 L C 0.071 176.940 176.870 -0.003 0.000 1.091 91 L CA 0.935 55.727 54.840 -0.079 0.000 0.828 91 L CB -0.314 41.648 42.059 -0.161 0.000 0.973 91 L HN 0.270 nan 8.230 nan 0.000 0.461 92 R N -0.727 119.761 120.500 -0.021 0.000 3.336 92 R HA -0.133 4.121 4.340 -0.143 0.000 0.260 92 R C -0.420 175.995 176.300 0.192 0.000 1.032 92 R CA 0.019 56.125 56.100 0.009 0.000 0.693 92 R CB -2.498 27.799 30.300 -0.004 0.000 1.134 92 R HN 0.056 nan 8.270 nan 0.000 0.433 93 V N 0.804 120.856 119.914 0.230 0.000 2.583 93 V HA 0.038 4.072 4.120 -0.143 0.000 0.287 93 V C 0.882 177.122 176.094 0.244 0.000 1.051 93 V CA -0.184 62.205 62.300 0.148 0.000 1.010 93 V CB 1.511 33.259 31.823 -0.124 0.000 0.988 93 V HN 0.168 nan 8.190 nan 0.000 0.478 94 D N 5.642 126.101 120.400 0.099 0.000 2.417 94 D HA 0.171 4.725 4.640 -0.143 0.000 0.250 94 D C -1.539 174.763 176.300 0.003 0.000 1.166 94 D CA -1.058 53.012 54.000 0.116 0.000 0.881 94 D CB 1.498 42.373 40.800 0.126 0.000 1.164 94 D HN 0.297 nan 8.370 nan 0.000 0.467 95 P HA -0.194 nan 4.420 nan 0.000 0.217 95 P C 1.227 178.588 177.300 0.102 0.000 1.148 95 P CA 0.636 63.844 63.100 0.180 0.000 0.828 95 P CB 0.209 31.883 31.700 -0.042 0.000 0.783 96 V N -0.541 119.367 119.914 -0.010 0.000 2.568 96 V HA -0.263 3.771 4.120 -0.143 0.000 0.253 96 V C 1.734 177.755 176.094 -0.122 0.000 1.072 96 V CA 2.056 64.322 62.300 -0.057 0.000 1.084 96 V CB -1.612 30.173 31.823 -0.063 0.000 0.676 96 V HN 0.194 nan 8.190 nan 0.000 0.469 97 N N -0.065 118.511 118.700 -0.206 0.000 2.309 97 N HA -0.070 4.584 4.740 -0.143 0.000 0.182 97 N C 1.572 176.898 175.510 -0.307 0.000 1.018 97 N CA 1.098 53.961 53.050 -0.311 0.000 0.876 97 N CB -0.271 37.941 38.487 -0.458 0.000 0.972 97 N HN 0.455 nan 8.380 nan 0.000 0.434 98 F N 1.421 121.313 119.950 -0.097 0.000 2.146 98 F HA -0.043 4.380 4.527 -0.173 0.000 0.298 98 F C 1.968 177.729 175.800 -0.066 0.000 1.096 98 F CA 0.940 58.889 58.000 -0.084 0.000 1.275 98 F CB -0.234 38.698 39.000 -0.114 0.000 1.008 98 F HN -0.041 nan 8.300 nan 0.000 0.480 99 K N -0.231 120.228 120.400 0.099 0.000 2.148 99 K HA -0.114 4.120 4.320 -0.143 0.000 0.204 99 K C 1.811 178.419 176.600 0.012 0.000 1.050 99 K CA 0.807 57.118 56.287 0.040 0.000 0.942 99 K CB -0.449 32.048 32.500 -0.006 0.000 0.724 99 K HN 0.104 nan 8.250 nan 0.000 0.446 100 L N 1.483 122.656 121.223 -0.084 0.000 2.012 100 L HA -0.153 4.101 4.340 -0.143 0.000 0.210 100 L C 2.117 179.052 176.870 0.109 0.000 1.073 100 L CA 1.551 56.313 54.840 -0.130 0.000 0.748 100 L CB -0.787 41.102 42.059 -0.283 0.000 0.891 100 L HN 0.243 nan 8.230 nan 0.000 0.431 101 L N -1.577 119.688 121.223 0.070 0.000 2.005 101 L HA -0.228 4.026 4.340 -0.143 0.000 0.207 101 L C 2.516 179.456 176.870 0.116 0.000 1.072 101 L CA 1.321 56.213 54.840 0.086 0.000 0.744 101 L CB -0.272 41.827 42.059 0.066 0.000 0.895 101 L HN 0.289 nan 8.230 nan 0.000 0.433 102 S N -0.903 114.872 115.700 0.126 0.000 2.380 102 S HA -0.367 4.017 4.470 -0.143 0.000 0.229 102 S C 1.813 176.512 174.600 0.165 0.000 1.050 102 S CA 2.018 60.301 58.200 0.138 0.000 1.100 102 S CB -0.757 62.517 63.200 0.123 0.000 0.984 102 S HN 0.601 nan 8.310 nan 0.000 0.434 103 H N 0.696 119.830 119.070 0.107 0.000 2.357 103 H HA -0.147 4.323 4.556 -0.144 0.000 0.296 103 H C 2.088 177.479 175.328 0.105 0.000 1.108 103 H CA 1.947 58.072 56.048 0.127 0.000 1.273 103 H CB -0.730 29.123 29.762 0.152 0.000 1.367 103 H HN 0.464 nan 8.280 nan 0.000 0.498 104 C N -0.395 118.910 119.300 0.009 0.000 2.457 104 C HA 0.029 4.403 4.460 -0.143 0.000 0.278 104 C C 2.945 177.880 174.990 -0.091 0.000 1.309 104 C CA 0.569 59.536 59.018 -0.083 0.000 1.735 104 C CB -1.157 26.597 27.740 0.022 0.000 1.992 104 C HN 0.574 nan 8.230 nan 0.000 0.493 105 L N 0.627 121.845 121.223 -0.010 0.000 2.083 105 L HA -0.121 4.133 4.340 -0.143 0.000 0.209 105 L C 2.395 179.236 176.870 -0.048 0.000 1.083 105 L CA 1.518 56.367 54.840 0.015 0.000 0.752 105 L CB -0.242 41.885 42.059 0.113 0.000 0.899 105 L HN 0.355 nan 8.230 nan 0.000 0.433 106 L N -1.894 119.302 121.223 -0.045 0.000 2.141 106 L HA -0.158 4.096 4.340 -0.143 0.000 0.209 106 L C 2.265 178.927 176.870 -0.347 0.000 1.094 106 L CA 0.497 55.272 54.840 -0.110 0.000 0.763 106 L CB -0.625 41.464 42.059 0.050 0.000 0.908 106 L HN 0.055 nan 8.230 nan 0.000 0.437 107 V N -0.955 118.758 119.914 -0.334 0.000 2.667 107 V HA -0.180 3.854 4.120 -0.143 0.000 0.252 107 V C 2.449 178.327 176.094 -0.359 0.000 1.065 107 V CA 1.897 63.977 62.300 -0.367 0.000 1.083 107 V CB -0.647 30.968 31.823 -0.346 0.000 0.692 107 V HN 0.439 nan 8.190 nan 0.000 0.468 108 T N 0.753 115.128 114.554 -0.298 0.000 2.698 108 T HA -0.056 4.208 4.350 -0.143 0.000 0.260 108 T C 1.899 176.367 174.700 -0.387 0.000 1.044 108 T CA 1.399 63.331 62.100 -0.279 0.000 1.149 108 T CB -0.300 68.508 68.868 -0.101 0.000 0.864 108 T HN 0.291 nan 8.240 nan 0.000 0.419 109 L N 0.808 121.786 121.223 -0.409 0.000 2.187 109 L HA -0.058 4.196 4.340 -0.143 0.000 0.213 109 L C 2.638 179.214 176.870 -0.489 0.000 1.100 109 L CA 0.970 55.542 54.840 -0.446 0.000 0.765 109 L CB -0.495 41.359 42.059 -0.343 0.000 0.904 109 L HN 0.246 nan 8.230 nan 0.000 0.437 110 A N -1.793 120.546 122.820 -0.801 0.000 2.238 110 A HA 0.049 4.284 4.320 -0.143 0.000 0.210 110 A C 2.255 179.588 177.584 -0.419 0.000 1.179 110 A CA 0.503 52.021 52.037 -0.866 0.000 0.827 110 A CB -0.051 18.123 19.000 -1.377 0.000 0.856 110 A HN 0.259 nan 8.150 nan 0.000 0.488 111 S N -1.239 114.216 115.700 -0.408 0.000 2.501 111 S HA 0.031 4.415 4.470 -0.143 0.000 0.220 111 S C 1.229 175.721 174.600 -0.181 0.000 0.997 111 S CA 0.625 58.625 58.200 -0.333 0.000 0.919 111 S CB -0.270 62.625 63.200 -0.509 0.000 0.778 111 S HN 0.847 nan 8.310 nan 0.000 0.523 112 H N -1.112 117.821 119.070 -0.228 0.000 3.058 112 H HA 0.255 4.723 4.556 -0.148 0.000 0.258 112 H C -0.119 174.813 175.328 -0.661 0.000 1.015 112 H CA 0.029 55.867 56.048 -0.351 0.000 1.210 112 H CB 0.637 30.320 29.762 -0.130 0.000 1.481 112 H HN 0.285 nan 8.280 nan 0.000 0.492 113 H N -0.031 119.032 119.070 -0.011 0.000 2.535 113 H HA 0.136 4.604 4.556 -0.146 0.000 0.232 113 H C -2.171 173.178 175.328 0.036 0.000 1.405 113 H CA -1.659 54.392 56.048 0.004 0.000 1.224 113 H CB 1.016 30.771 29.762 -0.010 0.000 1.763 113 H HN 0.302 nan 8.280 nan 0.000 0.529 114 P HA -0.129 nan 4.420 nan 0.000 0.217 114 P C 1.434 178.800 177.300 0.111 0.000 1.148 114 P CA 1.375 64.519 63.100 0.073 0.000 0.828 114 P CB 0.394 32.109 31.700 0.026 0.000 0.783 115 A N -1.785 121.098 122.820 0.105 0.000 2.308 115 A HA 0.019 4.253 4.320 -0.143 0.000 0.217 115 A C 1.816 179.463 177.584 0.106 0.000 1.216 115 A CA 0.676 52.768 52.037 0.091 0.000 0.864 115 A CB -0.434 18.606 19.000 0.066 0.000 0.902 115 A HN 0.032 nan 8.150 nan 0.000 0.499 116 D N -1.962 118.531 120.400 0.156 0.000 2.474 116 D HA 0.105 4.659 4.640 -0.143 0.000 0.213 116 D C -0.687 175.715 176.300 0.170 0.000 1.120 116 D CA -0.166 53.913 54.000 0.131 0.000 0.836 116 D CB 0.219 41.083 40.800 0.107 0.000 1.019 116 D HN 0.234 nan 8.370 nan 0.000 0.507 117 F N 2.846 122.817 119.950 0.035 0.000 2.652 117 F HA 0.160 4.600 4.527 -0.144 0.000 0.352 117 F C 0.478 176.301 175.800 0.038 0.000 1.259 117 F CA -0.175 57.834 58.000 0.015 0.000 1.249 117 F CB -0.312 38.674 39.000 -0.024 0.000 1.628 117 F HN -0.272 nan 8.300 nan 0.000 0.654 118 T N 1.832 116.288 114.554 -0.163 0.000 2.945 118 T HA 0.409 4.673 4.350 -0.143 0.000 0.286 118 T C -1.741 172.847 174.700 -0.187 0.000 1.025 118 T CA -2.116 59.911 62.100 -0.122 0.000 1.039 118 T CB 1.860 70.699 68.868 -0.047 0.000 1.068 118 T HN 0.127 nan 8.240 nan 0.000 0.497 119 P HA -0.114 nan 4.420 nan 0.000 0.216 119 P C 1.574 178.810 177.300 -0.106 0.000 1.150 119 P CA 1.499 64.537 63.100 -0.102 0.000 0.837 119 P CB -0.326 31.336 31.700 -0.063 0.000 0.786 120 A N -0.158 122.615 122.820 -0.078 0.000 1.902 120 A HA -0.100 4.134 4.320 -0.143 0.000 0.217 120 A C 2.525 180.074 177.584 -0.059 0.000 1.181 120 A CA 1.775 53.776 52.037 -0.061 0.000 0.623 120 A CB -1.576 17.399 19.000 -0.041 0.000 0.818 120 A HN 0.063 nan 8.150 nan 0.000 0.443 121 V N -0.537 119.333 119.914 -0.072 0.000 2.244 121 V HA -0.282 3.752 4.120 -0.143 0.000 0.244 121 V C 2.418 178.479 176.094 -0.056 0.000 1.042 121 V CA 2.240 64.505 62.300 -0.057 0.000 1.006 121 V CB -1.039 30.747 31.823 -0.061 0.000 0.641 121 V HN 0.856 nan 8.190 nan 0.000 0.446 122 H N 0.097 118.933 119.070 -0.391 0.000 2.321 122 H HA -0.269 4.201 4.556 -0.144 0.000 0.295 122 H C 2.199 177.441 175.328 -0.143 0.000 1.102 122 H CA 1.734 57.490 56.048 -0.487 0.000 1.266 122 H CB 0.070 29.363 29.762 -0.783 0.000 1.363 122 H HN 0.436 nan 8.280 nan 0.000 0.492 123 A N -0.059 122.714 122.820 -0.079 0.000 1.873 123 A HA -0.149 4.085 4.320 -0.143 0.000 0.215 123 A C 2.605 180.191 177.584 0.003 0.000 1.186 123 A CA 1.652 53.632 52.037 -0.094 0.000 0.616 123 A CB -0.866 18.065 19.000 -0.115 0.000 0.823 123 A HN 0.477 nan 8.150 nan 0.000 0.442 124 S N -0.702 115.004 115.700 0.009 0.000 2.440 124 S HA -0.073 4.311 4.470 -0.143 0.000 0.238 124 S C 1.620 176.265 174.600 0.076 0.000 1.010 124 S CA 1.112 59.327 58.200 0.024 0.000 0.972 124 S CB -0.261 62.940 63.200 0.001 0.000 0.774 124 S HN 0.344 nan 8.310 nan 0.000 0.501 125 L N 0.947 122.250 121.223 0.134 0.000 2.202 125 L HA 0.137 4.391 4.340 -0.143 0.000 0.205 125 L C 2.019 179.031 176.870 0.237 0.000 1.083 125 L CA 1.302 56.279 54.840 0.227 0.000 0.790 125 L CB -1.011 41.242 42.059 0.323 0.000 0.942 125 L HN 0.140 nan 8.230 nan 0.000 0.452 126 D N -0.117 120.407 120.400 0.206 0.000 2.104 126 D HA -0.204 4.350 4.640 -0.143 0.000 0.194 126 D C 2.088 178.439 176.300 0.085 0.000 0.994 126 D CA 1.354 55.447 54.000 0.155 0.000 0.830 126 D CB 0.239 41.103 40.800 0.107 0.000 0.959 126 D HN 0.143 nan 8.370 nan 0.000 0.452 127 K N -0.550 119.891 120.400 0.068 0.000 2.015 127 K HA -0.211 4.023 4.320 -0.143 0.000 0.216 127 K C 2.176 178.807 176.600 0.051 0.000 1.052 127 K CA 1.365 57.677 56.287 0.042 0.000 0.937 127 K CB -0.680 31.844 32.500 0.040 0.000 0.719 127 K HN 0.204 nan 8.250 nan 0.000 0.446 128 F N 2.362 122.270 119.950 -0.070 0.000 2.043 128 F HA -0.256 4.181 4.527 -0.150 0.000 0.297 128 F C 1.948 177.675 175.800 -0.122 0.000 1.118 128 F CA 1.599 59.517 58.000 -0.135 0.000 1.202 128 F CB -0.654 38.204 39.000 -0.238 0.000 0.965 128 F HN -0.071 nan 8.300 nan 0.000 0.482 129 L N -0.070 120.998 121.223 -0.258 0.000 2.046 129 L HA -0.180 4.074 4.340 -0.143 0.000 0.208 129 L C 2.845 179.576 176.870 -0.233 0.000 1.077 129 L CA 1.199 55.847 54.840 -0.320 0.000 0.747 129 L CB -1.563 40.448 42.059 -0.079 0.000 0.896 129 L HN 0.267 nan 8.230 nan 0.000 0.432 130 A N -0.185 122.561 122.820 -0.122 0.000 1.884 130 A HA -0.285 3.949 4.320 -0.143 0.000 0.219 130 A C 2.550 180.044 177.584 -0.150 0.000 1.197 130 A CA 2.576 54.551 52.037 -0.102 0.000 0.637 130 A CB -0.931 18.036 19.000 -0.055 0.000 0.827 130 A HN 0.376 nan 8.150 nan 0.000 0.450 131 S N -1.061 114.545 115.700 -0.158 0.000 2.382 131 S HA -0.103 4.281 4.470 -0.143 0.000 0.228 131 S C 1.912 176.374 174.600 -0.229 0.000 1.027 131 S CA 1.317 59.420 58.200 -0.162 0.000 0.991 131 S CB -0.403 62.726 63.200 -0.118 0.000 0.823 131 S HN 0.344 nan 8.310 nan 0.000 0.469 132 V N 1.241 120.952 119.914 -0.339 0.000 2.244 132 V HA -0.136 3.898 4.120 -0.143 0.000 0.244 132 V C 2.389 178.279 176.094 -0.340 0.000 1.042 132 V CA 1.940 64.013 62.300 -0.377 0.000 1.006 132 V CB -0.951 30.528 31.823 -0.573 0.000 0.641 132 V HN 0.424 nan 8.190 nan 0.000 0.446 133 S N -0.314 115.186 115.700 -0.333 0.000 2.392 133 S HA -0.254 4.130 4.470 -0.143 0.000 0.232 133 S C 1.997 176.320 174.600 -0.462 0.000 1.041 133 S CA 2.134 60.085 58.200 -0.415 0.000 1.026 133 S CB -0.475 62.594 63.200 -0.218 0.000 0.845 133 S HN 0.702 nan 8.310 nan 0.000 0.465 134 T N 1.859 116.232 114.554 -0.303 0.000 2.668 134 T HA -0.029 4.235 4.350 -0.143 0.000 0.262 134 T C 1.982 176.543 174.700 -0.231 0.000 1.045 134 T CA 1.216 63.168 62.100 -0.247 0.000 1.152 134 T CB -0.481 68.288 68.868 -0.166 0.000 0.864 134 T HN 0.183 nan 8.240 nan 0.000 0.419 135 V N 1.497 121.290 119.914 -0.202 0.000 2.324 135 V HA -0.157 3.878 4.120 -0.143 0.000 0.250 135 V C 2.485 178.476 176.094 -0.173 0.000 1.060 135 V CA 1.365 63.571 62.300 -0.157 0.000 1.042 135 V CB -0.647 31.092 31.823 -0.140 0.000 0.650 135 V HN 0.289 nan 8.190 nan 0.000 0.450 136 L N 0.807 121.864 121.223 -0.276 0.000 2.012 136 L HA -0.148 4.106 4.340 -0.143 0.000 0.210 136 L C 2.516 179.255 176.870 -0.217 0.000 1.073 136 L CA 2.697 57.353 54.840 -0.307 0.000 0.748 136 L CB -1.054 40.666 42.059 -0.564 0.000 0.891 136 L HN 0.629 nan 8.230 nan 0.000 0.431 137 T N -4.129 110.208 114.554 -0.363 0.000 3.272 137 T HA 0.030 4.294 4.350 -0.143 0.000 0.250 137 T C 1.424 176.083 174.700 -0.070 0.000 1.082 137 T CA 0.472 62.372 62.100 -0.334 0.000 0.968 137 T CB -0.612 67.763 68.868 -0.822 0.000 1.015 137 T HN 0.361 nan 8.240 nan 0.000 0.563 138 S N 0.898 116.608 115.700 0.015 0.000 2.603 138 S HA 0.165 4.549 4.470 -0.143 0.000 0.220 138 S C 1.293 175.971 174.600 0.130 0.000 0.967 138 S CA -0.341 57.880 58.200 0.036 0.000 0.920 138 S CB -0.218 62.979 63.200 -0.005 0.000 0.773 138 S HN 0.490 nan 8.310 nan 0.000 0.529 139 K N 0.006 120.563 120.400 0.261 0.000 2.478 139 K HA 0.270 4.504 4.320 -0.143 0.000 0.205 139 K C -0.033 176.701 176.600 0.223 0.000 1.033 139 K CA -0.099 56.312 56.287 0.207 0.000 1.091 139 K CB 0.223 32.809 32.500 0.144 0.000 0.844 139 K HN 0.516 nan 8.250 nan 0.000 0.507 140 Y N 0.680 120.999 120.300 0.032 0.000 2.314 140 Y HA 0.128 4.587 4.550 -0.152 0.000 0.294 140 Y C 1.228 177.135 175.900 0.012 0.000 1.139 140 Y CA -0.184 57.915 58.100 -0.001 0.000 1.162 140 Y CB 0.645 39.101 38.460 -0.006 0.000 1.121 140 Y HN -0.024 nan 8.280 nan 0.000 0.529 141 R N 0.000 120.630 120.500 0.217 0.000 2.786 141 R HA 0.000 4.254 4.340 -0.143 0.000 0.208 141 R CA 0.000 56.163 56.100 0.106 0.000 0.921 141 R CB 0.000 30.353 30.300 0.089 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535