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 1y45_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 0.000 176.102 176.094 0.013 0.000 1.182 1 V CA 0.000 62.301 62.300 0.002 0.000 1.235 1 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 2 L N 4.080 125.317 121.223 0.025 0.000 2.360 2 L HA 0.488 4.835 4.340 0.012 0.000 0.276 2 L C 0.872 177.753 176.870 0.019 0.000 1.121 2 L CA 0.264 55.124 54.840 0.034 0.000 0.845 2 L CB 1.436 43.531 42.059 0.060 0.000 1.143 2 L HN 0.864 nan 8.230 nan 0.000 0.452 3 S N 3.116 118.824 115.700 0.013 0.000 2.669 3 S HA 0.388 4.865 4.470 0.012 0.000 0.270 3 S C -1.866 172.735 174.600 0.003 0.000 1.225 3 S CA -1.227 56.977 58.200 0.005 0.000 0.991 3 S CB 1.362 64.563 63.200 0.002 0.000 0.987 3 S HN 0.363 nan 8.310 nan 0.000 0.552 4 P HA -0.079 nan 4.420 nan 0.000 0.215 4 P C 1.610 178.905 177.300 -0.007 0.000 1.157 4 P CA 2.131 65.228 63.100 -0.005 0.000 0.874 4 P CB -0.290 31.407 31.700 -0.005 0.000 0.790 5 A N -0.280 122.536 122.820 -0.006 0.000 1.933 5 A HA -0.231 4.096 4.320 0.012 0.000 0.218 5 A C 2.010 179.589 177.584 -0.009 0.000 1.175 5 A CA 2.052 54.084 52.037 -0.007 0.000 0.628 5 A CB -1.379 17.617 19.000 -0.007 0.000 0.814 5 A HN 0.111 nan 8.150 nan 0.000 0.444 6 D N -0.034 120.363 120.400 -0.004 0.000 2.097 6 D HA -0.136 4.512 4.640 0.012 0.000 0.195 6 D C 1.922 178.209 176.300 -0.022 0.000 0.989 6 D CA 1.550 55.549 54.000 -0.002 0.000 0.827 6 D CB -0.313 40.498 40.800 0.018 0.000 0.966 6 D HN 0.509 nan 8.370 nan 0.000 0.456 7 K N 0.113 120.499 120.400 -0.023 0.000 2.103 7 K HA -0.075 4.252 4.320 0.012 0.000 0.207 7 K C 2.191 178.758 176.600 -0.055 0.000 1.048 7 K CA 1.237 57.494 56.287 -0.049 0.000 0.930 7 K CB -0.189 32.293 32.500 -0.029 0.000 0.716 7 K HN 0.040 nan 8.250 nan 0.000 0.444 8 T N 1.351 115.886 114.554 -0.031 0.000 2.821 8 T HA -0.072 4.285 4.350 0.012 0.000 0.267 8 T C 1.536 176.225 174.700 -0.019 0.000 1.046 8 T CA 1.173 63.260 62.100 -0.022 0.000 1.139 8 T CB -0.196 68.664 68.868 -0.012 0.000 0.871 8 T HN 0.201 nan 8.240 nan 0.000 0.454 9 N N 0.929 119.618 118.700 -0.019 0.000 2.142 9 N HA -0.038 4.710 4.740 0.012 0.000 0.186 9 N C 1.985 177.488 175.510 -0.012 0.000 1.023 9 N CA 0.700 53.745 53.050 -0.008 0.000 0.852 9 N CB -0.628 37.855 38.487 -0.006 0.000 0.998 9 N HN 0.211 nan 8.380 nan 0.000 0.424 10 V N 1.771 121.645 119.914 -0.067 0.000 2.270 10 V HA -0.189 3.938 4.120 0.012 0.000 0.245 10 V C 2.237 178.280 176.094 -0.086 0.000 1.043 10 V CA 1.477 63.687 62.300 -0.150 0.000 1.014 10 V CB -0.385 31.178 31.823 -0.433 0.000 0.645 10 V HN 0.270 nan 8.190 nan 0.000 0.447 11 K N 0.173 120.524 120.400 -0.082 0.000 2.063 11 K HA -0.199 4.129 4.320 0.012 0.000 0.208 11 K C 2.286 178.920 176.600 0.058 0.000 1.048 11 K CA 1.643 57.926 56.287 -0.008 0.000 0.928 11 K CB -0.440 32.048 32.500 -0.020 0.000 0.713 11 K HN 0.488 nan 8.250 nan 0.000 0.442 12 A N 1.338 124.182 122.820 0.040 0.000 1.873 12 A HA -0.093 4.234 4.320 0.012 0.000 0.215 12 A C 2.367 180.000 177.584 0.081 0.000 1.186 12 A CA 1.791 53.858 52.037 0.051 0.000 0.616 12 A CB -0.707 18.313 19.000 0.034 0.000 0.823 12 A HN 0.340 nan 8.150 nan 0.000 0.442 13 A N -1.545 121.338 122.820 0.106 0.000 1.877 13 A HA -0.196 4.132 4.320 0.012 0.000 0.216 13 A C 2.161 179.855 177.584 0.184 0.000 1.186 13 A CA 1.351 53.477 52.037 0.148 0.000 0.620 13 A CB -0.934 18.177 19.000 0.185 0.000 0.822 13 A HN 0.819 nan 8.150 nan 0.000 0.443 14 W N 0.708 122.016 121.300 0.012 0.000 2.402 14 W HA -0.122 4.546 4.660 0.014 0.000 0.286 14 W C 2.130 178.659 176.519 0.018 0.000 1.221 14 W CA 1.295 58.653 57.345 0.021 0.000 1.257 14 W CB -0.337 29.110 29.460 -0.022 0.000 1.120 14 W HN 0.419 nan 8.180 nan 0.000 0.551 15 G N 0.872 109.749 108.800 0.128 0.000 2.440 15 G HA2 -0.293 3.674 3.960 0.012 0.000 0.218 15 G HA3 -0.293 3.674 3.960 0.012 0.000 0.218 15 G C 1.585 176.464 174.900 -0.034 0.000 1.154 15 G CA 0.799 45.923 45.100 0.039 0.000 0.767 15 G HN 0.093 nan 8.290 nan 0.000 0.552 16 K N 0.213 120.604 120.400 -0.015 0.000 2.288 16 K HA 0.080 4.408 4.320 0.012 0.000 0.201 16 K C 2.546 179.107 176.600 -0.064 0.000 1.048 16 K CA 0.314 56.592 56.287 -0.016 0.000 0.956 16 K CB -0.258 32.263 32.500 0.035 0.000 0.746 16 K HN 0.288 nan 8.250 nan 0.000 0.461 17 V N 0.807 120.610 119.914 -0.185 0.000 2.295 17 V HA -0.198 3.929 4.120 0.012 0.000 0.246 17 V C 1.854 177.716 176.094 -0.386 0.000 1.049 17 V CA 1.826 63.922 62.300 -0.341 0.000 1.024 17 V CB -1.076 30.264 31.823 -0.806 0.000 0.648 17 V HN 0.602 nan 8.190 nan 0.000 0.447 18 G N 0.308 108.891 108.800 -0.362 0.000 2.685 18 G HA2 -0.402 3.565 3.960 0.012 0.000 0.329 18 G HA3 -0.402 3.565 3.960 0.012 0.000 0.329 18 G C 1.159 175.853 174.900 -0.342 0.000 1.271 18 G CA 0.918 45.848 45.100 -0.283 0.000 1.003 18 G HN 1.188 nan 8.290 nan 0.000 0.549 19 A N -1.022 121.559 122.820 -0.398 0.000 2.209 19 A HA 0.194 4.521 4.320 0.012 0.000 0.212 19 A C 1.717 178.997 177.584 -0.507 0.000 1.158 19 A CA 1.864 53.655 52.037 -0.410 0.000 0.742 19 A CB -0.423 18.338 19.000 -0.398 0.000 0.790 19 A HN 0.695 nan 8.150 nan 0.000 0.472 20 H N -0.914 117.871 119.070 -0.474 0.000 2.539 20 H HA 0.309 4.872 4.556 0.012 0.000 0.269 20 H C 2.231 177.025 175.328 -0.890 0.000 0.980 20 H CA 0.493 56.090 56.048 -0.753 0.000 1.152 20 H CB -0.248 28.806 29.762 -1.180 0.000 1.407 20 H HN 0.531 nan 8.280 nan 0.000 0.564 21 A N 1.065 123.570 122.820 -0.526 0.000 1.884 21 A HA -0.196 4.131 4.320 0.012 0.000 0.219 21 A C 2.790 180.283 177.584 -0.153 0.000 1.197 21 A CA 1.955 53.766 52.037 -0.376 0.000 0.637 21 A CB -1.230 17.649 19.000 -0.202 0.000 0.827 21 A HN 0.461 nan 8.150 nan 0.000 0.450 22 G N -0.789 107.944 108.800 -0.112 0.000 2.446 22 G HA2 -0.249 3.719 3.960 0.012 0.000 0.217 22 G HA3 -0.249 3.719 3.960 0.012 0.000 0.217 22 G C 1.439 176.330 174.900 -0.015 0.000 1.168 22 G CA 1.145 46.227 45.100 -0.030 0.000 0.771 22 G HN 0.678 nan 8.290 nan 0.000 0.551 23 E N -0.525 119.636 120.200 -0.065 0.000 2.077 23 E HA -0.128 4.229 4.350 0.012 0.000 0.193 23 E C 2.339 179.016 176.600 0.129 0.000 0.989 23 E CA 1.016 57.418 56.400 0.004 0.000 0.800 23 E CB -0.205 29.474 29.700 -0.035 0.000 0.746 23 E HN 0.489 nan 8.360 nan 0.000 0.452 24 Y N 0.398 120.632 120.300 -0.110 0.000 2.181 24 Y HA -0.082 4.475 4.550 0.012 0.000 0.288 24 Y C 2.554 178.445 175.900 -0.016 0.000 1.146 24 Y CA 1.043 59.078 58.100 -0.107 0.000 1.164 24 Y CB -1.354 37.008 38.460 -0.162 0.000 0.982 24 Y HN 0.085 nan 8.280 nan 0.000 0.515 25 G N -0.149 108.757 108.800 0.178 0.000 2.476 25 G HA2 -0.265 3.702 3.960 0.012 0.000 0.218 25 G HA3 -0.265 3.702 3.960 0.012 0.000 0.218 25 G C 1.984 176.926 174.900 0.070 0.000 1.164 25 G CA 1.566 46.739 45.100 0.122 0.000 0.768 25 G HN 0.470 nan 8.290 nan 0.000 0.560 26 A N 0.447 123.314 122.820 0.078 0.000 1.933 26 A HA -0.013 4.315 4.320 0.012 0.000 0.218 26 A C 2.170 179.801 177.584 0.077 0.000 1.175 26 A CA 2.014 54.099 52.037 0.080 0.000 0.628 26 A CB -0.435 18.617 19.000 0.086 0.000 0.814 26 A HN 0.506 nan 8.150 nan 0.000 0.444 27 E N -0.118 120.136 120.200 0.090 0.000 2.072 27 E HA -0.105 4.252 4.350 0.012 0.000 0.191 27 E C 2.123 178.729 176.600 0.010 0.000 0.985 27 E CA 0.937 57.380 56.400 0.072 0.000 0.801 27 E CB -0.241 29.517 29.700 0.098 0.000 0.750 27 E HN 0.533 nan 8.360 nan 0.000 0.452 28 A N 1.028 123.850 122.820 0.004 0.000 1.933 28 A HA -0.154 4.174 4.320 0.012 0.000 0.218 28 A C 2.177 179.692 177.584 -0.116 0.000 1.175 28 A CA 1.087 53.100 52.037 -0.040 0.000 0.628 28 A CB -0.614 18.385 19.000 -0.002 0.000 0.814 28 A HN 0.296 nan 8.150 nan 0.000 0.444 29 L N -0.901 120.235 121.223 -0.145 0.000 2.017 29 L HA -0.219 4.129 4.340 0.012 0.000 0.208 29 L C 2.689 179.300 176.870 -0.433 0.000 1.073 29 L CA 1.959 56.574 54.840 -0.376 0.000 0.745 29 L CB -0.517 41.411 42.059 -0.218 0.000 0.894 29 L HN 0.624 nan 8.230 nan 0.000 0.432 30 E N 0.374 120.521 120.200 -0.089 0.000 2.077 30 E HA -0.243 4.115 4.350 0.012 0.000 0.193 30 E C 2.353 178.935 176.600 -0.030 0.000 0.989 30 E CA 1.151 57.579 56.400 0.047 0.000 0.800 30 E CB 0.071 29.834 29.700 0.105 0.000 0.746 30 E HN 0.325 nan 8.360 nan 0.000 0.452 31 R N 0.029 120.484 120.500 -0.075 0.000 2.091 31 R HA -0.155 4.192 4.340 0.012 0.000 0.238 31 R C 2.597 178.847 176.300 -0.084 0.000 1.136 31 R CA 1.865 57.914 56.100 -0.085 0.000 0.959 31 R CB -0.411 29.835 30.300 -0.090 0.000 0.856 31 R HN 0.362 nan 8.270 nan 0.000 0.437 32 M N 0.080 119.611 119.600 -0.115 0.000 2.080 32 M HA -0.186 4.302 4.480 0.012 0.000 0.260 32 M C 1.467 177.770 176.300 0.005 0.000 1.068 32 M CA 1.823 57.105 55.300 -0.030 0.000 1.109 32 M CB -0.062 32.435 32.600 -0.172 0.000 1.342 32 M HN 0.027 nan 8.290 nan 0.000 0.405 33 F N 0.542 120.524 119.950 0.053 0.000 2.216 33 F HA -0.156 4.377 4.527 0.011 0.000 0.300 33 F C 2.095 177.902 175.800 0.012 0.000 1.085 33 F CA 1.150 59.172 58.000 0.038 0.000 1.326 33 F CB -0.987 38.012 39.000 -0.002 0.000 1.027 33 F HN 0.171 nan 8.300 nan 0.000 0.497 34 L N -1.688 119.611 121.223 0.125 0.000 2.127 34 L HA -0.111 4.236 4.340 0.012 0.000 0.203 34 L C 2.413 179.231 176.870 -0.086 0.000 1.080 34 L CA 0.939 55.790 54.840 0.018 0.000 0.768 34 L CB -0.607 41.436 42.059 -0.027 0.000 0.924 34 L HN -0.012 nan 8.230 nan 0.000 0.444 35 S N -0.738 114.831 115.700 -0.218 0.000 2.395 35 S HA 0.043 4.520 4.470 0.012 0.000 0.225 35 S C 0.254 174.428 174.600 -0.711 0.000 1.027 35 S CA 0.805 58.664 58.200 -0.567 0.000 0.965 35 S CB 0.081 62.741 63.200 -0.901 0.000 0.812 35 S HN 0.175 nan 8.310 nan 0.000 0.482 36 F N 0.721 120.714 119.950 0.072 0.000 2.660 36 F HA 0.407 4.941 4.527 0.012 0.000 0.352 36 F C -2.342 173.533 175.800 0.125 0.000 1.257 36 F CA -2.533 55.517 58.000 0.084 0.000 1.200 36 F CB 0.993 40.037 39.000 0.074 0.000 1.473 36 F HN -0.048 nan 8.300 nan 0.000 0.561 37 P HA -0.151 nan 4.420 nan 0.000 0.221 37 P C 1.735 179.155 177.300 0.199 0.000 1.145 37 P CA 1.524 64.738 63.100 0.190 0.000 0.795 37 P CB -0.142 31.625 31.700 0.111 0.000 0.775 38 T N -3.722 110.954 114.554 0.204 0.000 2.929 38 T HA -0.147 4.211 4.350 0.012 0.000 0.271 38 T C 1.666 176.505 174.700 0.232 0.000 1.085 38 T CA 1.819 64.020 62.100 0.170 0.000 1.125 38 T CB -1.774 67.183 68.868 0.149 0.000 0.874 38 T HN 0.240 nan 8.240 nan 0.000 0.494 39 T N 0.127 114.882 114.554 0.336 0.000 3.007 39 T HA 0.034 4.392 4.350 0.012 0.000 0.270 39 T C 1.765 176.817 174.700 0.587 0.000 1.107 39 T CA 0.650 63.037 62.100 0.479 0.000 1.118 39 T CB -0.467 68.661 68.868 0.432 0.000 0.889 39 T HN 0.443 nan 8.240 nan 0.000 0.506 40 K N 1.309 121.947 120.400 0.397 0.000 2.362 40 K HA -0.054 4.273 4.320 0.012 0.000 0.200 40 K C 2.613 179.300 176.600 0.145 0.000 1.046 40 K CA 1.482 57.896 56.287 0.211 0.000 0.952 40 K CB -0.460 32.054 32.500 0.024 0.000 0.753 40 K HN 0.690 nan 8.250 nan 0.000 0.466 41 T N -1.553 113.033 114.554 0.052 0.000 2.897 41 T HA -0.183 4.174 4.350 0.012 0.000 0.271 41 T C 1.445 175.968 174.700 -0.294 0.000 1.084 41 T CA 1.036 63.036 62.100 -0.165 0.000 1.123 41 T CB -0.330 68.352 68.868 -0.310 0.000 0.865 41 T HN 0.196 nan 8.240 nan 0.000 0.496 42 Y N -0.057 120.256 120.300 0.022 0.000 2.466 42 Y HA 0.434 4.992 4.550 0.013 0.000 0.272 42 Y C 0.419 175.987 175.900 -0.553 0.000 1.169 42 Y CA -0.967 56.983 58.100 -0.250 0.000 1.285 42 Y CB 0.110 38.362 38.460 -0.346 0.000 1.078 42 Y HN 0.249 nan 8.280 nan 0.000 0.523 43 F N 0.146 120.054 119.950 -0.070 0.000 2.688 43 F HA 0.339 4.873 4.527 0.012 0.000 0.376 43 F C -1.795 173.877 175.800 -0.213 0.000 1.428 43 F CA -2.026 55.760 58.000 -0.356 0.000 1.156 43 F CB 0.613 39.223 39.000 -0.649 0.000 1.141 43 F HN -0.124 nan 8.300 nan 0.000 0.521 44 P HA -0.178 nan 4.420 nan 0.000 0.223 44 P C 1.165 178.565 177.300 0.167 0.000 1.151 44 P CA 1.510 64.668 63.100 0.095 0.000 0.787 44 P CB -0.134 31.605 31.700 0.066 0.000 0.788 45 H N -2.785 116.342 119.070 0.094 0.000 2.547 45 H HA 0.173 4.736 4.556 0.012 0.000 0.266 45 H C 0.049 175.588 175.328 0.352 0.000 0.988 45 H CA -0.440 55.712 56.048 0.173 0.000 1.147 45 H CB -0.794 29.062 29.762 0.157 0.000 1.365 45 H HN 0.009 nan 8.280 nan 0.000 0.589 46 F N 2.244 122.049 119.950 -0.242 0.000 2.397 46 F HA 0.214 4.748 4.527 0.011 0.000 0.331 46 F C 0.442 176.170 175.800 -0.119 0.000 1.090 46 F CA -1.870 56.009 58.000 -0.202 0.000 1.065 46 F CB 1.346 40.212 39.000 -0.224 0.000 1.184 46 F HN 0.003 nan 8.300 nan 0.000 0.499 47 D N 3.153 123.566 120.400 0.022 0.000 2.325 47 D HA 0.144 4.791 4.640 0.012 0.000 0.251 47 D C 0.284 176.577 176.300 -0.011 0.000 1.196 47 D CA 0.192 54.187 54.000 -0.009 0.000 0.866 47 D CB 0.521 41.296 40.800 -0.041 0.000 1.101 47 D HN 0.513 nan 8.370 nan 0.000 0.476 48 L N 2.684 123.888 121.223 -0.030 0.000 2.628 48 L HA 0.089 4.436 4.340 0.012 0.000 0.229 48 L C 0.899 177.768 176.870 -0.001 0.000 1.137 48 L CA -0.290 54.504 54.840 -0.077 0.000 0.909 48 L CB -0.343 41.567 42.059 -0.249 0.000 1.137 48 L HN 0.333 nan 8.230 nan 0.000 0.470 49 S N -1.721 113.989 115.700 0.017 0.000 2.579 49 S HA 0.010 4.488 4.470 0.012 0.000 0.275 49 S C 0.134 174.799 174.600 0.109 0.000 1.345 49 S CA -0.532 57.700 58.200 0.053 0.000 1.031 49 S CB 0.581 63.799 63.200 0.030 0.000 0.892 49 S HN 0.239 nan 8.310 nan 0.000 0.529 50 H N 1.133 120.214 119.070 0.019 0.000 3.034 50 H HA 0.335 4.898 4.556 0.012 0.000 0.324 50 H C 1.627 176.967 175.328 0.019 0.000 1.015 50 H CA 1.131 57.195 56.048 0.026 0.000 1.429 50 H CB -0.347 29.427 29.762 0.020 0.000 1.429 50 H HN 1.191 nan 8.280 nan 0.000 0.585 51 G N 3.311 111.979 108.800 -0.219 0.000 2.162 51 G HA2 -0.306 3.662 3.960 0.012 0.000 0.260 51 G HA3 -0.306 3.662 3.960 0.012 0.000 0.260 51 G C 0.519 175.362 174.900 -0.095 0.000 0.976 51 G CA 0.675 45.625 45.100 -0.249 0.000 0.655 51 G HN 1.074 nan 8.290 nan 0.000 0.533 52 S N -0.083 115.594 115.700 -0.038 0.000 2.563 52 S HA 0.570 5.047 4.470 0.012 0.000 0.284 52 S C 1.791 176.357 174.600 -0.057 0.000 1.331 52 S CA 0.641 58.813 58.200 -0.047 0.000 1.047 52 S CB 1.484 64.659 63.200 -0.042 0.000 0.859 52 S HN 1.754 nan 8.310 nan 0.000 0.514 53 A N 2.874 125.648 122.820 -0.078 0.000 2.014 53 A HA 0.004 4.332 4.320 0.012 0.000 0.218 53 A C 2.248 179.761 177.584 -0.118 0.000 1.163 53 A CA 1.162 53.153 52.037 -0.076 0.000 0.652 53 A CB -0.671 18.288 19.000 -0.068 0.000 0.808 53 A HN 0.949 nan 8.150 nan 0.000 0.449 54 Q N -0.525 119.136 119.800 -0.232 0.000 2.079 54 Q HA -0.096 4.252 4.340 0.012 0.000 0.200 54 Q C 2.068 177.902 176.000 -0.277 0.000 0.974 54 Q CA 1.626 57.140 55.803 -0.481 0.000 0.840 54 Q CB -0.267 27.840 28.738 -1.052 0.000 0.898 54 Q HN 0.483 nan 8.270 nan 0.000 0.430 55 V N 1.231 121.101 119.914 -0.072 0.000 2.358 55 V HA -0.254 3.873 4.120 0.012 0.000 0.246 55 V C 2.063 178.245 176.094 0.146 0.000 1.047 55 V CA 1.678 64.085 62.300 0.179 0.000 1.035 55 V CB -0.433 31.515 31.823 0.208 0.000 0.658 55 V HN 0.286 nan 8.190 nan 0.000 0.452 56 K N 0.253 120.691 120.400 0.063 0.000 2.032 56 K HA -0.140 4.187 4.320 0.012 0.000 0.209 56 K C 2.254 178.895 176.600 0.069 0.000 1.048 56 K CA 1.635 57.954 56.287 0.054 0.000 0.927 56 K CB -0.686 31.823 32.500 0.016 0.000 0.712 56 K HN 0.556 nan 8.250 nan 0.000 0.441 57 G N 0.163 108.999 108.800 0.060 0.000 2.408 57 G HA2 -0.277 3.690 3.960 0.012 0.000 0.217 57 G HA3 -0.277 3.690 3.960 0.012 0.000 0.217 57 G C 1.325 176.329 174.900 0.174 0.000 1.150 57 G CA 0.994 46.145 45.100 0.085 0.000 0.776 57 G HN 0.332 nan 8.290 nan 0.000 0.542 58 H N 0.849 120.001 119.070 0.136 0.000 2.389 58 H HA 0.046 4.608 4.556 0.011 0.000 0.299 58 H C 2.659 178.102 175.328 0.192 0.000 1.081 58 H CA 1.572 57.766 56.048 0.243 0.000 1.345 58 H CB -0.564 29.477 29.762 0.466 0.000 1.393 58 H HN 0.207 nan 8.280 nan 0.000 0.520 59 G N 0.653 109.498 108.800 0.075 0.000 2.440 59 G HA2 -0.318 3.649 3.960 0.012 0.000 0.218 59 G HA3 -0.318 3.649 3.960 0.012 0.000 0.218 59 G C 1.750 176.667 174.900 0.028 0.000 1.154 59 G CA 0.826 45.936 45.100 0.017 0.000 0.767 59 G HN 0.423 nan 8.290 nan 0.000 0.552 60 K N 0.508 120.939 120.400 0.052 0.000 2.026 60 K HA -0.095 4.232 4.320 0.012 0.000 0.208 60 K C 2.519 179.159 176.600 0.067 0.000 1.048 60 K CA 1.441 57.761 56.287 0.056 0.000 0.929 60 K CB -0.200 32.332 32.500 0.054 0.000 0.713 60 K HN 0.212 nan 8.250 nan 0.000 0.439 61 K N 0.199 120.642 120.400 0.072 0.000 2.032 61 K HA -0.125 4.202 4.320 0.012 0.000 0.209 61 K C 2.063 178.699 176.600 0.059 0.000 1.048 61 K CA 1.568 57.908 56.287 0.088 0.000 0.927 61 K CB -0.139 32.456 32.500 0.157 0.000 0.712 61 K HN -0.031 nan 8.250 nan 0.000 0.441 62 V N 1.277 121.177 119.914 -0.024 0.000 2.255 62 V HA -0.308 3.819 4.120 0.012 0.000 0.247 62 V C 2.324 178.469 176.094 0.085 0.000 1.051 62 V CA 2.147 64.442 62.300 -0.009 0.000 1.018 62 V CB -0.808 30.958 31.823 -0.095 0.000 0.641 62 V HN 0.420 nan 8.190 nan 0.000 0.445 63 A N -0.080 122.820 122.820 0.132 0.000 1.908 63 A HA -0.289 4.039 4.320 0.012 0.000 0.218 63 A C 1.960 179.713 177.584 0.282 0.000 1.181 63 A CA 2.279 54.482 52.037 0.277 0.000 0.627 63 A CB -0.703 18.433 19.000 0.227 0.000 0.818 63 A HN 0.564 nan 8.150 nan 0.000 0.445 64 D N -0.226 120.278 120.400 0.173 0.000 2.178 64 D HA 0.035 4.682 4.640 0.012 0.000 0.202 64 D C 2.169 178.536 176.300 0.112 0.000 0.974 64 D CA 1.321 55.412 54.000 0.151 0.000 0.841 64 D CB -0.369 40.495 40.800 0.106 0.000 0.953 64 D HN 0.435 nan 8.370 nan 0.000 0.478 65 A N 0.432 123.302 122.820 0.083 0.000 1.930 65 A HA -0.088 4.240 4.320 0.012 0.000 0.217 65 A C 2.296 179.882 177.584 0.004 0.000 1.175 65 A CA 0.754 52.816 52.037 0.041 0.000 0.627 65 A CB -0.632 18.395 19.000 0.046 0.000 0.815 65 A HN 0.200 nan 8.150 nan 0.000 0.443 66 L N -0.840 120.379 121.223 -0.007 0.000 2.056 66 L HA -0.152 4.196 4.340 0.012 0.000 0.207 66 L C 2.785 179.512 176.870 -0.240 0.000 1.078 66 L CA 1.734 56.481 54.840 -0.156 0.000 0.749 66 L CB -1.001 40.874 42.059 -0.307 0.000 0.901 66 L HN 0.329 nan 8.230 nan 0.000 0.433 67 T N -0.544 113.988 114.554 -0.037 0.000 2.720 67 T HA -0.228 4.130 4.350 0.012 0.000 0.268 67 T C 1.694 176.427 174.700 0.055 0.000 1.037 67 T CA 1.913 64.067 62.100 0.090 0.000 1.144 67 T CB -0.366 68.727 68.868 0.374 0.000 0.864 67 T HN 0.270 nan 8.240 nan 0.000 0.444 68 N N 1.070 119.805 118.700 0.058 0.000 2.223 68 N HA -0.003 4.744 4.740 0.012 0.000 0.185 68 N C 1.815 177.367 175.510 0.070 0.000 1.016 68 N CA 1.247 54.327 53.050 0.050 0.000 0.863 68 N CB -0.353 38.108 38.487 -0.043 0.000 0.983 68 N HN 0.388 nan 8.380 nan 0.000 0.429 69 A N -0.339 122.506 122.820 0.042 0.000 1.897 69 A HA -0.004 4.323 4.320 0.012 0.000 0.215 69 A C 2.362 180.049 177.584 0.171 0.000 1.181 69 A CA 1.224 53.327 52.037 0.109 0.000 0.620 69 A CB -0.724 18.326 19.000 0.084 0.000 0.821 69 A HN 0.150 nan 8.150 nan 0.000 0.443 70 V N -0.019 119.917 119.914 0.037 0.000 2.343 70 V HA -0.246 3.881 4.120 0.012 0.000 0.247 70 V C 3.049 179.137 176.094 -0.009 0.000 1.051 70 V CA 1.943 64.162 62.300 -0.136 0.000 1.036 70 V CB -1.156 30.470 31.823 -0.329 0.000 0.654 70 V HN 0.597 nan 8.190 nan 0.000 0.451 71 A N -0.770 122.101 122.820 0.083 0.000 1.972 71 A HA -0.195 4.132 4.320 0.012 0.000 0.219 71 A C 1.595 179.201 177.584 0.036 0.000 1.169 71 A CA 1.637 53.733 52.037 0.099 0.000 0.635 71 A CB -0.580 18.534 19.000 0.191 0.000 0.810 71 A HN 0.719 nan 8.150 nan 0.000 0.446 72 H N -1.508 117.570 119.070 0.014 0.000 2.524 72 H HA 0.325 4.888 4.556 0.012 0.000 0.297 72 H C 1.187 176.532 175.328 0.029 0.000 1.115 72 H CA 0.043 56.102 56.048 0.019 0.000 1.027 72 H CB 0.153 29.927 29.762 0.021 0.000 1.591 72 H HN 0.141 nan 8.280 nan 0.000 0.543 73 V N 0.173 120.145 119.914 0.096 0.000 2.469 73 V HA -0.231 3.896 4.120 0.012 0.000 0.251 73 V C 1.196 177.334 176.094 0.073 0.000 1.064 73 V CA 2.109 64.466 62.300 0.096 0.000 1.066 73 V CB 0.087 31.929 31.823 0.031 0.000 0.667 73 V HN 0.538 nan 8.190 nan 0.000 0.461 74 D N -0.636 119.789 120.400 0.042 0.000 2.355 74 D HA 0.005 4.652 4.640 0.012 0.000 0.218 74 D C 0.646 176.969 176.300 0.038 0.000 1.004 74 D CA 0.855 54.873 54.000 0.029 0.000 0.880 74 D CB 0.213 41.018 40.800 0.007 0.000 0.911 74 D HN 0.539 nan 8.370 nan 0.000 0.528 75 D N -0.444 119.995 120.400 0.065 0.000 2.940 75 D HA 0.143 4.790 4.640 0.012 0.000 0.366 75 D C 1.448 177.795 176.300 0.079 0.000 1.446 75 D CA -0.103 53.939 54.000 0.069 0.000 0.780 75 D CB 0.110 40.961 40.800 0.085 0.000 1.206 75 D HN -0.177 nan 8.370 nan 0.000 0.454 76 M N 0.039 119.675 119.600 0.060 0.000 2.117 76 M HA -0.035 4.453 4.480 0.012 0.000 0.262 76 M C -0.789 175.511 176.300 0.001 0.000 1.065 76 M CA 1.624 56.946 55.300 0.036 0.000 1.114 76 M CB -1.233 31.376 32.600 0.015 0.000 1.361 76 M HN 0.093 nan 8.290 nan 0.000 0.408 77 P HA -0.105 nan 4.420 nan 0.000 0.216 77 P C 0.612 177.910 177.300 -0.003 0.000 1.150 77 P CA 1.452 64.543 63.100 -0.014 0.000 0.837 77 P CB -0.211 31.482 31.700 -0.011 0.000 0.786 78 N N -0.772 117.936 118.700 0.012 0.000 2.207 78 N HA -0.038 4.709 4.740 0.012 0.000 0.182 78 N C 1.774 177.285 175.510 0.001 0.000 1.020 78 N CA 1.097 54.157 53.050 0.017 0.000 0.858 78 N CB -0.635 37.872 38.487 0.034 0.000 0.991 78 N HN -0.019 nan 8.380 nan 0.000 0.427 79 A N 0.205 123.021 122.820 -0.006 0.000 2.019 79 A HA -0.006 4.321 4.320 0.012 0.000 0.219 79 A C 1.562 179.094 177.584 -0.087 0.000 1.164 79 A CA 1.046 53.025 52.037 -0.098 0.000 0.644 79 A CB -0.314 18.584 19.000 -0.170 0.000 0.805 79 A HN 0.245 nan 8.150 nan 0.000 0.449 80 L N 0.182 121.377 121.223 -0.047 0.000 2.769 80 L HA 0.051 4.399 4.340 0.012 0.000 0.240 80 L C 2.267 179.131 176.870 -0.011 0.000 1.163 80 L CA 0.535 55.354 54.840 -0.035 0.000 0.962 80 L CB 0.106 42.133 42.059 -0.052 0.000 1.258 80 L HN 0.507 nan 8.230 nan 0.000 0.513 81 S N 0.860 116.557 115.700 -0.005 0.000 2.365 81 S HA -0.285 4.192 4.470 0.012 0.000 0.225 81 S C 2.176 176.795 174.600 0.031 0.000 1.039 81 S CA 1.310 59.517 58.200 0.012 0.000 1.033 81 S CB -0.314 62.895 63.200 0.016 0.000 0.887 81 S HN 0.386 nan 8.310 nan 0.000 0.447 82 A N 1.734 124.574 122.820 0.033 0.000 1.902 82 A HA 0.161 4.488 4.320 0.012 0.000 0.217 82 A C 2.410 180.040 177.584 0.076 0.000 1.181 82 A CA 1.440 53.507 52.037 0.050 0.000 0.623 82 A CB -0.839 18.186 19.000 0.041 0.000 0.818 82 A HN 0.563 nan 8.150 nan 0.000 0.443 83 L N -0.246 121.030 121.223 0.088 0.000 2.141 83 L HA -0.141 4.207 4.340 0.012 0.000 0.209 83 L C 3.017 180.021 176.870 0.223 0.000 1.094 83 L CA 1.431 56.376 54.840 0.174 0.000 0.763 83 L CB -0.347 41.801 42.059 0.149 0.000 0.908 83 L HN 0.618 nan 8.230 nan 0.000 0.437 84 S N -0.225 115.531 115.700 0.094 0.000 2.356 84 S HA -0.219 4.258 4.470 0.012 0.000 0.223 84 S C 1.637 176.257 174.600 0.034 0.000 1.032 84 S CA 1.638 59.870 58.200 0.053 0.000 1.005 84 S CB -0.219 62.980 63.200 -0.002 0.000 0.867 84 S HN 0.365 nan 8.310 nan 0.000 0.449 85 D N 1.145 121.564 120.400 0.032 0.000 2.117 85 D HA -0.053 4.595 4.640 0.012 0.000 0.197 85 D C 1.928 178.221 176.300 -0.012 0.000 0.987 85 D CA 1.081 55.090 54.000 0.014 0.000 0.829 85 D CB -0.621 40.261 40.800 0.137 0.000 0.961 85 D HN 0.404 nan 8.370 nan 0.000 0.460 86 L N 0.407 121.659 121.223 0.048 0.000 2.017 86 L HA -0.188 4.159 4.340 0.012 0.000 0.208 86 L C 1.986 178.799 176.870 -0.094 0.000 1.073 86 L CA 1.961 56.797 54.840 -0.007 0.000 0.745 86 L CB -0.593 41.462 42.059 -0.006 0.000 0.894 86 L HN 0.053 nan 8.230 nan 0.000 0.432 87 H N -0.859 118.205 119.070 -0.010 0.000 2.389 87 H HA 0.056 4.618 4.556 0.010 0.000 0.299 87 H C 2.136 177.331 175.328 -0.221 0.000 1.081 87 H CA 1.431 57.497 56.048 0.030 0.000 1.345 87 H CB -0.327 29.581 29.762 0.243 0.000 1.393 87 H HN 0.499 nan 8.280 nan 0.000 0.520 88 A N 0.162 122.807 122.820 -0.292 0.000 1.929 88 A HA -0.129 4.198 4.320 0.012 0.000 0.216 88 A C 1.386 178.589 177.584 -0.636 0.000 1.176 88 A CA 1.470 53.026 52.037 -0.802 0.000 0.628 88 A CB -0.115 18.442 19.000 -0.738 0.000 0.816 88 A HN 0.450 nan 8.150 nan 0.000 0.444 89 H N -1.856 117.110 119.070 -0.172 0.000 2.654 89 H HA 0.211 4.772 4.556 0.009 0.000 0.264 89 H C 1.673 176.933 175.328 -0.112 0.000 0.954 89 H CA 1.137 57.108 56.048 -0.128 0.000 1.199 89 H CB 0.437 30.154 29.762 -0.076 0.000 1.446 89 H HN 0.575 nan 8.280 nan 0.000 0.516 90 K N 0.716 121.096 120.400 -0.033 0.000 2.378 90 K HA 0.133 4.460 4.320 0.012 0.000 0.222 90 K C 1.822 178.367 176.600 -0.092 0.000 1.178 90 K CA -0.000 56.255 56.287 -0.054 0.000 0.827 90 K CB 0.237 32.704 32.500 -0.054 0.000 1.412 90 K HN -0.021 nan 8.250 nan 0.000 0.443 91 L N 1.218 122.359 121.223 -0.137 0.000 2.046 91 L HA -0.007 4.340 4.340 0.012 0.000 0.208 91 L C 0.532 177.365 176.870 -0.060 0.000 1.077 91 L CA 1.047 55.805 54.840 -0.135 0.000 0.747 91 L CB -0.422 41.486 42.059 -0.251 0.000 0.896 91 L HN 0.321 nan 8.230 nan 0.000 0.432 92 R N -0.453 119.989 120.500 -0.097 0.000 3.264 92 R HA -0.135 4.213 4.340 0.012 0.000 0.251 92 R C -0.693 175.682 176.300 0.125 0.000 0.971 92 R CA -0.182 55.865 56.100 -0.089 0.000 0.658 92 R CB -2.127 28.125 30.300 -0.081 0.000 1.095 92 R HN 0.100 nan 8.270 nan 0.000 0.443 93 V N 1.012 121.011 119.914 0.142 0.000 2.555 93 V HA 0.007 4.135 4.120 0.012 0.000 0.286 93 V C 1.205 177.438 176.094 0.232 0.000 1.044 93 V CA -0.212 62.028 62.300 -0.100 0.000 1.026 93 V CB 1.226 32.851 31.823 -0.330 0.000 0.981 93 V HN 0.221 nan 8.190 nan 0.000 0.480 94 D N 6.299 126.813 120.400 0.190 0.000 2.493 94 D HA 0.034 4.681 4.640 0.012 0.000 0.240 94 D C -1.524 174.883 176.300 0.178 0.000 1.142 94 D CA -1.154 52.985 54.000 0.231 0.000 0.872 94 D CB 1.850 42.785 40.800 0.225 0.000 1.173 94 D HN 0.266 nan 8.370 nan 0.000 0.467 95 P HA -0.172 nan 4.420 nan 0.000 0.217 95 P C 1.514 178.898 177.300 0.138 0.000 1.148 95 P CA 0.592 63.726 63.100 0.056 0.000 0.834 95 P CB 0.277 31.878 31.700 -0.165 0.000 0.783 96 V N -0.589 119.367 119.914 0.070 0.000 2.594 96 V HA -0.255 3.873 4.120 0.012 0.000 0.253 96 V C 1.696 177.793 176.094 0.006 0.000 1.069 96 V CA 2.029 64.346 62.300 0.027 0.000 1.082 96 V CB -1.513 30.318 31.823 0.012 0.000 0.680 96 V HN 0.195 nan 8.190 nan 0.000 0.469 97 N N -0.281 118.417 118.700 -0.004 0.000 2.396 97 N HA -0.054 4.694 4.740 0.012 0.000 0.180 97 N C 1.498 176.884 175.510 -0.207 0.000 1.028 97 N CA 0.888 53.861 53.050 -0.128 0.000 0.893 97 N CB -0.265 38.099 38.487 -0.207 0.000 0.967 97 N HN 0.437 nan 8.380 nan 0.000 0.440 98 F N 1.348 121.232 119.950 -0.110 0.000 2.234 98 F HA -0.043 4.491 4.527 0.011 0.000 0.299 98 F C 1.989 177.730 175.800 -0.099 0.000 1.087 98 F CA 0.975 58.907 58.000 -0.113 0.000 1.340 98 F CB -0.063 38.846 39.000 -0.152 0.000 1.031 98 F HN -0.039 nan 8.300 nan 0.000 0.500 99 K N 0.161 120.592 120.400 0.051 0.000 2.148 99 K HA -0.085 4.243 4.320 0.012 0.000 0.204 99 K C 1.943 178.511 176.600 -0.055 0.000 1.050 99 K CA 1.046 57.330 56.287 -0.006 0.000 0.942 99 K CB -0.281 32.191 32.500 -0.047 0.000 0.724 99 K HN 0.305 nan 8.250 nan 0.000 0.446 100 L N 0.419 121.548 121.223 -0.156 0.000 2.072 100 L HA -0.146 4.201 4.340 0.012 0.000 0.205 100 L C 2.358 179.206 176.870 -0.036 0.000 1.079 100 L CA 0.450 55.131 54.840 -0.264 0.000 0.752 100 L CB -0.452 41.311 42.059 -0.493 0.000 0.906 100 L HN 0.134 nan 8.230 nan 0.000 0.436 101 L N -0.331 120.860 121.223 -0.052 0.000 2.056 101 L HA -0.134 4.214 4.340 0.012 0.000 0.207 101 L C 2.619 179.505 176.870 0.026 0.000 1.078 101 L CA 1.687 56.510 54.840 -0.028 0.000 0.749 101 L CB -0.600 41.408 42.059 -0.085 0.000 0.901 101 L HN 0.081 nan 8.230 nan 0.000 0.433 102 S N -1.060 114.666 115.700 0.044 0.000 2.359 102 S HA -0.325 4.153 4.470 0.012 0.000 0.223 102 S C 1.966 176.638 174.600 0.120 0.000 1.039 102 S CA 1.669 59.915 58.200 0.076 0.000 1.042 102 S CB -0.729 62.513 63.200 0.071 0.000 0.915 102 S HN 0.773 nan 8.310 nan 0.000 0.439 103 H N 0.554 119.656 119.070 0.054 0.000 2.319 103 H HA -0.101 4.462 4.556 0.012 0.000 0.299 103 H C 2.139 177.520 175.328 0.087 0.000 1.092 103 H CA 1.839 57.940 56.048 0.089 0.000 1.302 103 H CB -0.799 29.022 29.762 0.098 0.000 1.373 103 H HN 0.388 nan 8.280 nan 0.000 0.497 104 C N 0.075 119.363 119.300 -0.020 0.000 2.435 104 C HA -0.050 4.417 4.460 0.012 0.000 0.279 104 C C 2.754 177.684 174.990 -0.100 0.000 1.321 104 C CA 0.429 59.386 59.018 -0.101 0.000 1.752 104 C CB -1.014 26.734 27.740 0.014 0.000 1.959 104 C HN 0.553 nan 8.230 nan 0.000 0.500 105 L N 0.387 121.598 121.223 -0.021 0.000 2.093 105 L HA -0.047 4.300 4.340 0.012 0.000 0.208 105 L C 2.337 179.207 176.870 -0.000 0.000 1.085 105 L CA 1.661 56.520 54.840 0.032 0.000 0.755 105 L CB -1.378 40.751 42.059 0.117 0.000 0.904 105 L HN 0.374 nan 8.230 nan 0.000 0.435 106 L N -1.549 119.662 121.223 -0.019 0.000 2.046 106 L HA -0.196 4.152 4.340 0.012 0.000 0.208 106 L C 2.496 179.186 176.870 -0.300 0.000 1.077 106 L CA 0.672 55.483 54.840 -0.049 0.000 0.747 106 L CB -0.462 41.634 42.059 0.062 0.000 0.896 106 L HN 0.044 nan 8.230 nan 0.000 0.432 107 V N -0.580 119.134 119.914 -0.335 0.000 2.343 107 V HA -0.293 3.835 4.120 0.012 0.000 0.247 107 V C 2.540 178.422 176.094 -0.353 0.000 1.051 107 V CA 2.292 64.364 62.300 -0.380 0.000 1.036 107 V CB -0.764 30.837 31.823 -0.370 0.000 0.654 107 V HN 0.488 nan 8.190 nan 0.000 0.451 108 T N 0.429 114.826 114.554 -0.262 0.000 2.674 108 T HA -0.154 4.204 4.350 0.012 0.000 0.265 108 T C 1.900 176.412 174.700 -0.313 0.000 1.039 108 T CA 1.677 63.638 62.100 -0.232 0.000 1.150 108 T CB -0.322 68.464 68.868 -0.136 0.000 0.864 108 T HN 0.293 nan 8.240 nan 0.000 0.427 109 L N 0.741 121.791 121.223 -0.287 0.000 2.012 109 L HA -0.138 4.209 4.340 0.012 0.000 0.210 109 L C 3.061 179.644 176.870 -0.479 0.000 1.073 109 L CA 1.355 56.032 54.840 -0.271 0.000 0.748 109 L CB -0.716 41.311 42.059 -0.053 0.000 0.891 109 L HN 0.252 nan 8.230 nan 0.000 0.431 110 A N -0.049 122.234 122.820 -0.896 0.000 1.908 110 A HA -0.217 4.110 4.320 0.012 0.000 0.218 110 A C 2.469 179.738 177.584 -0.525 0.000 1.181 110 A CA 1.922 53.297 52.037 -1.103 0.000 0.627 110 A CB -0.733 17.504 19.000 -1.273 0.000 0.818 110 A HN 0.435 nan 8.150 nan 0.000 0.445 111 A N -2.144 120.396 122.820 -0.466 0.000 2.014 111 A HA -0.097 4.230 4.320 0.012 0.000 0.218 111 A C 1.969 179.266 177.584 -0.479 0.000 1.163 111 A CA 1.392 53.167 52.037 -0.437 0.000 0.652 111 A CB -0.596 18.115 19.000 -0.481 0.000 0.808 111 A HN 0.670 nan 8.150 nan 0.000 0.449 112 H N -1.751 117.102 119.070 -0.362 0.000 2.654 112 H HA 0.330 4.894 4.556 0.013 0.000 0.264 112 H C -0.136 175.096 175.328 -0.160 0.000 0.954 112 H CA 0.455 56.314 56.048 -0.315 0.000 1.199 112 H CB 0.462 29.847 29.762 -0.627 0.000 1.446 112 H HN 0.297 nan 8.280 nan 0.000 0.516 113 L N 2.208 123.407 121.223 -0.041 0.000 2.637 113 L HA 0.203 4.551 4.340 0.012 0.000 0.241 113 L C -1.793 175.106 176.870 0.049 0.000 1.398 113 L CA -1.428 53.433 54.840 0.036 0.000 0.895 113 L CB 1.713 43.823 42.059 0.086 0.000 1.183 113 L HN -0.065 nan 8.230 nan 0.000 0.497 114 P HA -0.208 nan 4.420 nan 0.000 0.214 114 P C 1.570 178.921 177.300 0.086 0.000 1.163 114 P CA 1.511 64.634 63.100 0.038 0.000 0.883 114 P CB 0.384 32.087 31.700 0.004 0.000 0.788 115 A N -0.283 122.577 122.820 0.067 0.000 1.930 115 A HA -0.189 4.138 4.320 0.012 0.000 0.217 115 A C 2.058 179.692 177.584 0.084 0.000 1.175 115 A CA 1.710 53.786 52.037 0.066 0.000 0.627 115 A CB -1.189 17.840 19.000 0.047 0.000 0.815 115 A HN 0.133 nan 8.150 nan 0.000 0.443 116 E N -1.390 118.873 120.200 0.106 0.000 2.285 116 E HA 0.031 4.389 4.350 0.012 0.000 0.194 116 E C 0.360 177.055 176.600 0.158 0.000 0.997 116 E CA 0.179 56.649 56.400 0.116 0.000 0.845 116 E CB -0.175 29.597 29.700 0.120 0.000 0.782 116 E HN 0.548 nan 8.360 nan 0.000 0.491 117 F N 2.470 122.435 119.950 0.024 0.000 2.733 117 F HA 0.097 4.631 4.527 0.012 0.000 0.344 117 F C 0.299 176.128 175.800 0.048 0.000 1.179 117 F CA -0.485 57.530 58.000 0.024 0.000 1.316 117 F CB -0.721 38.267 39.000 -0.021 0.000 1.577 117 F HN -0.195 nan 8.300 nan 0.000 0.591 118 T N 0.049 114.561 114.554 -0.070 0.000 2.813 118 T HA 0.182 4.539 4.350 0.012 0.000 0.297 118 T C -1.482 173.123 174.700 -0.159 0.000 1.036 118 T CA -1.448 60.611 62.100 -0.068 0.000 1.044 118 T CB 0.964 69.812 68.868 -0.032 0.000 0.993 118 T HN 0.075 nan 8.240 nan 0.000 0.535 119 P HA -0.084 nan 4.420 nan 0.000 0.216 119 P C 1.601 178.835 177.300 -0.111 0.000 1.153 119 P CA 1.602 64.649 63.100 -0.089 0.000 0.858 119 P CB -0.304 31.366 31.700 -0.049 0.000 0.789 120 A N -1.039 121.733 122.820 -0.081 0.000 1.968 120 A HA -0.090 4.238 4.320 0.012 0.000 0.217 120 A C 2.265 179.809 177.584 -0.067 0.000 1.169 120 A CA 1.410 53.408 52.037 -0.065 0.000 0.638 120 A CB -1.437 17.540 19.000 -0.039 0.000 0.812 120 A HN 0.044 nan 8.150 nan 0.000 0.446 121 V N -0.806 119.053 119.914 -0.091 0.000 2.488 121 V HA -0.220 3.907 4.120 0.012 0.000 0.246 121 V C 2.327 178.353 176.094 -0.113 0.000 1.046 121 V CA 1.945 64.197 62.300 -0.079 0.000 1.053 121 V CB -1.029 30.757 31.823 -0.061 0.000 0.679 121 V HN 0.844 nan 8.190 nan 0.000 0.458 122 H N 0.529 119.309 119.070 -0.483 0.000 2.319 122 H HA -0.238 4.325 4.556 0.012 0.000 0.297 122 H C 2.257 177.486 175.328 -0.165 0.000 1.097 122 H CA 1.621 57.325 56.048 -0.574 0.000 1.285 122 H CB 0.106 29.396 29.762 -0.787 0.000 1.368 122 H HN 0.419 nan 8.280 nan 0.000 0.495 123 A N 0.072 122.857 122.820 -0.058 0.000 1.877 123 A HA -0.180 4.148 4.320 0.012 0.000 0.216 123 A C 2.609 180.208 177.584 0.026 0.000 1.186 123 A CA 1.849 53.853 52.037 -0.056 0.000 0.620 123 A CB -0.793 18.157 19.000 -0.083 0.000 0.822 123 A HN 0.506 nan 8.150 nan 0.000 0.443 124 S N -0.185 115.532 115.700 0.028 0.000 2.368 124 S HA -0.071 4.406 4.470 0.012 0.000 0.225 124 S C 1.830 176.507 174.600 0.128 0.000 1.030 124 S CA 1.395 59.629 58.200 0.056 0.000 0.999 124 S CB -0.434 62.780 63.200 0.024 0.000 0.844 124 S HN 0.490 nan 8.310 nan 0.000 0.459 125 L N 1.036 122.353 121.223 0.157 0.000 2.093 125 L HA -0.151 4.197 4.340 0.012 0.000 0.208 125 L C 2.353 179.390 176.870 0.278 0.000 1.085 125 L CA 1.426 56.420 54.840 0.258 0.000 0.755 125 L CB -0.510 41.724 42.059 0.291 0.000 0.904 125 L HN 0.304 nan 8.230 nan 0.000 0.435 126 D N 0.021 120.563 120.400 0.236 0.000 2.117 126 D HA -0.201 4.446 4.640 0.012 0.000 0.197 126 D C 2.184 178.559 176.300 0.126 0.000 0.987 126 D CA 1.289 55.406 54.000 0.195 0.000 0.829 126 D CB 0.205 41.117 40.800 0.187 0.000 0.961 126 D HN 0.088 nan 8.370 nan 0.000 0.460 127 K N -0.895 119.575 120.400 0.115 0.000 2.097 127 K HA -0.100 4.227 4.320 0.012 0.000 0.205 127 K C 1.954 178.617 176.600 0.105 0.000 1.050 127 K CA 0.803 57.140 56.287 0.083 0.000 0.938 127 K CB -0.270 32.272 32.500 0.070 0.000 0.718 127 K HN 0.203 nan 8.250 nan 0.000 0.442 128 F N 1.919 121.872 119.950 0.004 0.000 2.102 128 F HA -0.154 4.380 4.527 0.011 0.000 0.298 128 F C 1.676 177.459 175.800 -0.028 0.000 1.105 128 F CA 1.340 59.329 58.000 -0.018 0.000 1.239 128 F CB -0.328 38.660 39.000 -0.020 0.000 0.991 128 F HN -0.123 nan 8.300 nan 0.000 0.474 129 L N 0.082 121.204 121.223 -0.169 0.000 2.083 129 L HA -0.188 4.159 4.340 0.012 0.000 0.209 129 L C 2.793 179.546 176.870 -0.196 0.000 1.083 129 L CA 1.110 55.796 54.840 -0.258 0.000 0.752 129 L CB -1.297 40.748 42.059 -0.023 0.000 0.899 129 L HN 0.292 nan 8.230 nan 0.000 0.433 130 A N -0.666 122.093 122.820 -0.102 0.000 1.898 130 A HA -0.174 4.153 4.320 0.012 0.000 0.216 130 A C 2.526 180.021 177.584 -0.148 0.000 1.181 130 A CA 1.999 53.980 52.037 -0.093 0.000 0.620 130 A CB -0.520 18.453 19.000 -0.044 0.000 0.819 130 A HN 0.349 nan 8.150 nan 0.000 0.442 131 S N -0.524 115.080 115.700 -0.160 0.000 2.368 131 S HA -0.113 4.364 4.470 0.012 0.000 0.224 131 S C 1.893 176.349 174.600 -0.240 0.000 1.029 131 S CA 1.333 59.434 58.200 -0.164 0.000 0.988 131 S CB -0.396 62.741 63.200 -0.105 0.000 0.838 131 S HN 0.331 nan 8.310 nan 0.000 0.462 132 V N 1.677 121.371 119.914 -0.366 0.000 2.343 132 V HA -0.165 3.962 4.120 0.012 0.000 0.247 132 V C 2.389 178.297 176.094 -0.311 0.000 1.051 132 V CA 1.887 63.960 62.300 -0.378 0.000 1.036 132 V CB -0.821 30.673 31.823 -0.547 0.000 0.654 132 V HN 0.430 nan 8.190 nan 0.000 0.451 133 S N -0.555 114.971 115.700 -0.290 0.000 2.368 133 S HA -0.200 4.277 4.470 0.012 0.000 0.225 133 S C 2.077 176.390 174.600 -0.478 0.000 1.030 133 S CA 1.885 59.856 58.200 -0.382 0.000 0.999 133 S CB -0.433 62.638 63.200 -0.215 0.000 0.844 133 S HN 0.670 nan 8.310 nan 0.000 0.459 134 T N 2.258 116.620 114.554 -0.319 0.000 2.684 134 T HA -0.081 4.277 4.350 0.012 0.000 0.267 134 T C 1.942 176.482 174.700 -0.268 0.000 1.036 134 T CA 1.343 63.277 62.100 -0.276 0.000 1.148 134 T CB -0.464 68.295 68.868 -0.182 0.000 0.863 134 T HN 0.182 nan 8.240 nan 0.000 0.436 135 V N 1.440 121.212 119.914 -0.235 0.000 2.343 135 V HA -0.094 4.033 4.120 0.012 0.000 0.247 135 V C 2.437 178.401 176.094 -0.216 0.000 1.051 135 V CA 1.422 63.611 62.300 -0.186 0.000 1.036 135 V CB -0.619 31.114 31.823 -0.149 0.000 0.654 135 V HN 0.456 nan 8.190 nan 0.000 0.451 136 L N 0.581 121.611 121.223 -0.321 0.000 2.362 136 L HA -0.088 4.259 4.340 0.012 0.000 0.219 136 L C 2.158 178.817 176.870 -0.352 0.000 1.134 136 L CA 1.771 56.402 54.840 -0.349 0.000 0.807 136 L CB -0.628 41.136 42.059 -0.491 0.000 0.927 136 L HN 0.593 nan 8.230 nan 0.000 0.447 137 T N -5.622 108.622 114.554 -0.517 0.000 3.092 137 T HA 0.046 4.403 4.350 0.012 0.000 0.258 137 T C 1.651 176.188 174.700 -0.271 0.000 1.031 137 T CA 0.357 62.089 62.100 -0.613 0.000 0.925 137 T CB 0.197 68.464 68.868 -1.001 0.000 1.036 137 T HN 0.271 nan 8.240 nan 0.000 0.544 138 S N 1.915 117.522 115.700 -0.154 0.000 2.453 138 S HA 0.039 4.517 4.470 0.012 0.000 0.231 138 S C 1.520 176.121 174.600 0.001 0.000 1.005 138 S CA 0.166 58.316 58.200 -0.082 0.000 0.949 138 S CB -0.425 62.725 63.200 -0.082 0.000 0.774 138 S HN 0.566 nan 8.310 nan 0.000 0.510 139 K N -0.391 120.039 120.400 0.051 0.000 2.397 139 K HA 0.257 4.585 4.320 0.012 0.000 0.202 139 K C 0.419 177.070 176.600 0.085 0.000 1.022 139 K CA -0.243 56.074 56.287 0.050 0.000 1.141 139 K CB -0.044 32.448 32.500 -0.015 0.000 0.857 139 K HN 0.234 nan 8.250 nan 0.000 0.514 140 Y N 2.088 122.334 120.300 -0.091 0.000 2.207 140 Y HA -0.198 4.359 4.550 0.011 0.000 0.287 140 Y C 1.126 177.024 175.900 -0.003 0.000 1.156 140 Y CA 1.040 59.104 58.100 -0.060 0.000 1.182 140 Y CB 0.051 38.480 38.460 -0.052 0.000 0.979 140 Y HN 0.136 nan 8.280 nan 0.000 0.521 141 R N 0.000 120.587 120.500 0.145 0.000 2.786 141 R HA 0.000 4.347 4.340 0.012 0.000 0.208 141 R CA 0.000 56.157 56.100 0.095 0.000 0.921 141 R CB 0.000 30.352 30.300 0.086 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535