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 1yih_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 0.000 176.107 176.094 0.021 0.000 1.182 1 V CA 0.000 62.306 62.300 0.009 0.000 1.235 1 V CB 0.000 31.827 31.823 0.007 0.000 1.184 2 L N 2.674 123.917 121.223 0.033 0.000 2.319 2 L HA 0.560 4.899 4.340 -0.001 0.000 0.280 2 L C 0.913 177.800 176.870 0.028 0.000 1.099 2 L CA 0.091 54.958 54.840 0.045 0.000 0.828 2 L CB 1.533 43.637 42.059 0.076 0.000 1.150 2 L HN 1.006 nan 8.230 nan 0.000 0.442 3 S N 3.102 118.815 115.700 0.022 0.000 2.645 3 S HA 0.366 4.835 4.470 -0.001 0.000 0.266 3 S C -1.916 172.690 174.600 0.010 0.000 1.258 3 S CA -1.220 56.988 58.200 0.012 0.000 0.990 3 S CB 1.229 64.434 63.200 0.008 0.000 0.967 3 S HN 0.373 nan 8.310 nan 0.000 0.556 4 P HA -0.029 nan 4.420 nan 0.000 0.216 4 P C 1.537 178.836 177.300 -0.001 0.000 1.150 4 P CA 1.880 64.981 63.100 0.002 0.000 0.837 4 P CB -0.256 31.445 31.700 0.001 0.000 0.786 5 A N -0.134 122.686 122.820 -0.000 0.000 1.877 5 A HA -0.222 4.097 4.320 -0.001 0.000 0.216 5 A C 2.047 179.630 177.584 -0.002 0.000 1.186 5 A CA 2.014 54.050 52.037 -0.002 0.000 0.620 5 A CB -1.459 17.539 19.000 -0.003 0.000 0.822 5 A HN 0.081 nan 8.150 nan 0.000 0.443 6 D N -0.056 120.346 120.400 0.004 0.000 2.106 6 D HA -0.163 4.476 4.640 -0.001 0.000 0.191 6 D C 1.934 178.229 176.300 -0.008 0.000 0.997 6 D CA 1.706 55.712 54.000 0.010 0.000 0.834 6 D CB -0.299 40.519 40.800 0.030 0.000 0.956 6 D HN 0.481 nan 8.370 nan 0.000 0.448 7 K N -0.058 120.336 120.400 -0.009 0.000 2.063 7 K HA -0.079 4.240 4.320 -0.001 0.000 0.208 7 K C 2.226 178.800 176.600 -0.043 0.000 1.048 7 K CA 1.345 57.613 56.287 -0.032 0.000 0.928 7 K CB -0.257 32.234 32.500 -0.014 0.000 0.713 7 K HN 0.038 nan 8.250 nan 0.000 0.442 8 T N 0.912 115.452 114.554 -0.024 0.000 2.708 8 T HA -0.134 4.215 4.350 -0.001 0.000 0.266 8 T C 1.473 176.163 174.700 -0.017 0.000 1.037 8 T CA 1.694 63.783 62.100 -0.018 0.000 1.146 8 T CB -0.418 68.444 68.868 -0.009 0.000 0.865 8 T HN 0.340 nan 8.240 nan 0.000 0.435 9 N N 0.391 119.082 118.700 -0.016 0.000 2.084 9 N HA -0.095 4.644 4.740 -0.001 0.000 0.190 9 N C 1.886 177.390 175.510 -0.010 0.000 1.030 9 N CA 1.010 54.056 53.050 -0.007 0.000 0.849 9 N CB -0.258 38.227 38.487 -0.003 0.000 1.012 9 N HN 0.116 nan 8.380 nan 0.000 0.423 10 V N 1.814 121.691 119.914 -0.060 0.000 2.295 10 V HA -0.232 3.888 4.120 -0.001 0.000 0.246 10 V C 2.136 178.185 176.094 -0.075 0.000 1.049 10 V CA 1.596 63.811 62.300 -0.142 0.000 1.024 10 V CB -0.415 31.171 31.823 -0.395 0.000 0.648 10 V HN 0.288 nan 8.190 nan 0.000 0.447 11 K N 0.147 120.506 120.400 -0.070 0.000 2.063 11 K HA -0.161 4.158 4.320 -0.001 0.000 0.208 11 K C 2.298 178.923 176.600 0.042 0.000 1.048 11 K CA 1.562 57.842 56.287 -0.011 0.000 0.928 11 K CB -0.426 32.057 32.500 -0.028 0.000 0.713 11 K HN 0.491 nan 8.250 nan 0.000 0.442 12 A N 1.581 124.418 122.820 0.027 0.000 1.873 12 A HA -0.075 4.244 4.320 -0.001 0.000 0.215 12 A C 2.412 180.031 177.584 0.059 0.000 1.186 12 A CA 1.806 53.864 52.037 0.036 0.000 0.616 12 A CB -0.620 18.394 19.000 0.024 0.000 0.823 12 A HN 0.322 nan 8.150 nan 0.000 0.442 13 A N -1.581 121.289 122.820 0.083 0.000 1.873 13 A HA -0.174 4.145 4.320 -0.001 0.000 0.215 13 A C 2.158 179.826 177.584 0.139 0.000 1.186 13 A CA 1.326 53.435 52.037 0.121 0.000 0.616 13 A CB -0.927 18.169 19.000 0.160 0.000 0.823 13 A HN 0.814 nan 8.150 nan 0.000 0.442 14 W N 0.850 122.139 121.300 -0.019 0.000 2.374 14 W HA -0.134 4.526 4.660 -0.001 0.000 0.288 14 W C 2.111 178.626 176.519 -0.007 0.000 1.218 14 W CA 1.471 58.806 57.345 -0.015 0.000 1.245 14 W CB -0.453 28.963 29.460 -0.074 0.000 1.126 14 W HN 0.404 nan 8.180 nan 0.000 0.545 15 G N 1.141 109.994 108.800 0.088 0.000 2.491 15 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.218 15 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.218 15 G C 1.608 176.479 174.900 -0.047 0.000 1.180 15 G CA 1.069 46.181 45.100 0.021 0.000 0.774 15 G HN 0.088 nan 8.290 nan 0.000 0.562 16 K N 0.246 120.628 120.400 -0.031 0.000 2.147 16 K HA -0.000 4.319 4.320 -0.001 0.000 0.205 16 K C 2.625 179.182 176.600 -0.072 0.000 1.049 16 K CA 0.687 56.959 56.287 -0.026 0.000 0.936 16 K CB -0.650 31.858 32.500 0.014 0.000 0.722 16 K HN 0.301 nan 8.250 nan 0.000 0.446 17 V N 0.730 120.525 119.914 -0.198 0.000 2.332 17 V HA -0.229 3.890 4.120 -0.001 0.000 0.248 17 V C 1.944 177.829 176.094 -0.348 0.000 1.055 17 V CA 1.835 63.920 62.300 -0.359 0.000 1.038 17 V CB -1.258 30.076 31.823 -0.813 0.000 0.651 17 V HN 0.599 nan 8.190 nan 0.000 0.450 18 G N 0.349 108.952 108.800 -0.329 0.000 2.685 18 G HA2 -0.407 3.552 3.960 -0.001 0.000 0.329 18 G HA3 -0.407 3.552 3.960 -0.001 0.000 0.329 18 G C 1.144 175.853 174.900 -0.318 0.000 1.271 18 G CA 0.999 45.954 45.100 -0.242 0.000 1.003 18 G HN 1.227 nan 8.290 nan 0.000 0.549 19 A N -0.642 121.959 122.820 -0.366 0.000 2.239 19 A HA 0.231 4.550 4.320 -0.001 0.000 0.209 19 A C 1.655 178.846 177.584 -0.654 0.000 1.171 19 A CA 1.798 53.558 52.037 -0.461 0.000 0.768 19 A CB -0.431 18.290 19.000 -0.465 0.000 0.790 19 A HN 0.715 nan 8.150 nan 0.000 0.478 20 H N -1.437 117.326 119.070 -0.513 0.000 2.622 20 H HA 0.295 4.850 4.556 -0.002 0.000 0.269 20 H C 2.275 177.027 175.328 -0.959 0.000 0.977 20 H CA 0.578 56.149 56.048 -0.796 0.000 1.179 20 H CB -0.058 28.949 29.762 -1.259 0.000 1.458 20 H HN 0.521 nan 8.280 nan 0.000 0.531 21 A N 1.394 123.840 122.820 -0.623 0.000 1.896 21 A HA -0.226 4.094 4.320 -0.001 0.000 0.220 21 A C 2.739 180.221 177.584 -0.171 0.000 1.206 21 A CA 2.124 53.899 52.037 -0.437 0.000 0.647 21 A CB -1.278 17.570 19.000 -0.253 0.000 0.828 21 A HN 0.468 nan 8.150 nan 0.000 0.455 22 G N -0.596 108.126 108.800 -0.130 0.000 2.418 22 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.217 22 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.217 22 G C 1.491 176.373 174.900 -0.030 0.000 1.158 22 G CA 1.225 46.297 45.100 -0.046 0.000 0.771 22 G HN 0.801 nan 8.290 nan 0.000 0.545 23 E N -0.459 119.695 120.200 -0.077 0.000 2.106 23 E HA -0.121 4.229 4.350 -0.001 0.000 0.192 23 E C 2.013 178.687 176.600 0.122 0.000 0.984 23 E CA 0.588 56.994 56.400 0.009 0.000 0.806 23 E CB -0.462 29.245 29.700 0.012 0.000 0.750 23 E HN 0.708 nan 8.360 nan 0.000 0.458 24 Y N 0.181 120.409 120.300 -0.121 0.000 2.314 24 Y HA 0.007 4.556 4.550 -0.002 0.000 0.293 24 Y C 2.624 178.504 175.900 -0.034 0.000 1.129 24 Y CA 0.042 58.061 58.100 -0.136 0.000 1.201 24 Y CB -0.103 38.216 38.460 -0.235 0.000 0.999 24 Y HN 0.234 nan 8.280 nan 0.000 0.541 25 G N 0.382 109.269 108.800 0.146 0.000 2.418 25 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.217 25 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.217 25 G C 1.851 176.789 174.900 0.064 0.000 1.158 25 G CA 0.948 46.115 45.100 0.112 0.000 0.771 25 G HN 0.429 nan 8.290 nan 0.000 0.545 26 A N 0.714 123.570 122.820 0.060 0.000 1.877 26 A HA -0.051 4.268 4.320 -0.001 0.000 0.216 26 A C 2.168 179.770 177.584 0.030 0.000 1.186 26 A CA 2.048 54.114 52.037 0.048 0.000 0.620 26 A CB -0.508 18.516 19.000 0.040 0.000 0.822 26 A HN 0.481 nan 8.150 nan 0.000 0.443 27 E N -0.147 120.082 120.200 0.048 0.000 2.077 27 E HA -0.121 4.228 4.350 -0.001 0.000 0.193 27 E C 2.124 178.726 176.600 0.002 0.000 0.989 27 E CA 1.017 57.443 56.400 0.042 0.000 0.800 27 E CB -0.260 29.490 29.700 0.083 0.000 0.746 27 E HN 0.523 nan 8.360 nan 0.000 0.452 28 A N 1.078 123.898 122.820 0.000 0.000 1.933 28 A HA -0.149 4.170 4.320 -0.001 0.000 0.218 28 A C 2.201 179.715 177.584 -0.116 0.000 1.175 28 A CA 1.103 53.120 52.037 -0.033 0.000 0.628 28 A CB -0.606 18.397 19.000 0.005 0.000 0.814 28 A HN 0.309 nan 8.150 nan 0.000 0.444 29 L N -1.101 120.023 121.223 -0.165 0.000 2.027 29 L HA -0.198 4.141 4.340 -0.001 0.000 0.206 29 L C 2.666 179.216 176.870 -0.534 0.000 1.074 29 L CA 1.854 56.425 54.840 -0.448 0.000 0.745 29 L CB -0.507 41.342 42.059 -0.350 0.000 0.898 29 L HN 0.570 nan 8.230 nan 0.000 0.433 30 E N 0.345 120.447 120.200 -0.163 0.000 2.058 30 E HA -0.248 4.101 4.350 -0.001 0.000 0.194 30 E C 2.358 178.961 176.600 0.006 0.000 0.997 30 E CA 1.290 57.701 56.400 0.019 0.000 0.801 30 E CB 0.080 29.824 29.700 0.073 0.000 0.746 30 E HN 0.299 nan 8.360 nan 0.000 0.450 31 R N -0.103 120.378 120.500 -0.032 0.000 2.105 31 R HA -0.152 4.187 4.340 -0.001 0.000 0.239 31 R C 2.521 178.817 176.300 -0.006 0.000 1.135 31 R CA 1.680 57.768 56.100 -0.020 0.000 0.967 31 R CB -0.339 29.941 30.300 -0.032 0.000 0.861 31 R HN 0.372 nan 8.270 nan 0.000 0.442 32 M N -0.028 119.544 119.600 -0.047 0.000 2.132 32 M HA -0.131 4.348 4.480 -0.001 0.000 0.263 32 M C 1.332 177.714 176.300 0.137 0.000 1.065 32 M CA 1.663 57.002 55.300 0.065 0.000 1.122 32 M CB 0.023 32.557 32.600 -0.109 0.000 1.365 32 M HN 0.003 nan 8.290 nan 0.000 0.411 33 F N 0.818 120.815 119.950 0.078 0.000 2.134 33 F HA -0.180 4.346 4.527 -0.001 0.000 0.299 33 F C 2.140 177.961 175.800 0.035 0.000 1.097 33 F CA 1.240 59.271 58.000 0.051 0.000 1.264 33 F CB -1.182 37.818 39.000 -0.001 0.000 1.001 33 F HN 0.144 nan 8.300 nan 0.000 0.479 34 L N -1.133 120.195 121.223 0.176 0.000 2.044 34 L HA -0.168 4.171 4.340 -0.001 0.000 0.205 34 L C 2.375 179.209 176.870 -0.061 0.000 1.075 34 L CA 1.439 56.312 54.840 0.055 0.000 0.747 34 L CB -0.807 41.269 42.059 0.029 0.000 0.903 34 L HN 0.040 nan 8.230 nan 0.000 0.435 35 S N -0.867 114.717 115.700 -0.194 0.000 2.436 35 S HA 0.029 4.498 4.470 -0.001 0.000 0.228 35 S C 0.267 174.416 174.600 -0.751 0.000 1.014 35 S CA 0.762 58.616 58.200 -0.576 0.000 0.950 35 S CB 0.007 62.655 63.200 -0.920 0.000 0.784 35 S HN 0.224 nan 8.310 nan 0.000 0.504 36 F N 0.837 120.845 119.950 0.096 0.000 2.809 36 F HA 0.370 4.896 4.527 -0.001 0.000 0.369 36 F C -2.330 173.554 175.800 0.140 0.000 1.225 36 F CA -2.122 55.939 58.000 0.101 0.000 1.201 36 F CB 1.283 40.340 39.000 0.094 0.000 1.527 36 F HN -0.105 nan 8.300 nan 0.000 0.565 37 P HA -0.148 nan 4.420 nan 0.000 0.225 37 P C 1.650 179.060 177.300 0.184 0.000 1.148 37 P CA 1.468 64.678 63.100 0.182 0.000 0.779 37 P CB -0.205 31.556 31.700 0.101 0.000 0.780 38 T N -2.686 111.986 114.554 0.196 0.000 2.881 38 T HA -0.161 4.188 4.350 -0.001 0.000 0.270 38 T C 1.769 176.600 174.700 0.219 0.000 1.068 38 T CA 2.048 64.243 62.100 0.159 0.000 1.131 38 T CB -1.888 67.065 68.868 0.143 0.000 0.871 38 T HN 0.262 nan 8.240 nan 0.000 0.479 39 T N 0.475 115.232 114.554 0.338 0.000 2.929 39 T HA -0.026 4.323 4.350 -0.001 0.000 0.271 39 T C 1.764 176.816 174.700 0.588 0.000 1.085 39 T CA 0.832 63.229 62.100 0.495 0.000 1.125 39 T CB -0.512 68.626 68.868 0.451 0.000 0.874 39 T HN 0.516 nan 8.240 nan 0.000 0.494 40 K N 1.293 121.908 120.400 0.358 0.000 2.365 40 K HA -0.017 4.302 4.320 -0.001 0.000 0.199 40 K C 2.623 179.272 176.600 0.082 0.000 1.045 40 K CA 1.391 57.742 56.287 0.106 0.000 0.962 40 K CB -0.442 31.995 32.500 -0.105 0.000 0.759 40 K HN 0.671 nan 8.250 nan 0.000 0.469 41 T N -1.448 113.118 114.554 0.020 0.000 2.929 41 T HA -0.165 4.184 4.350 -0.001 0.000 0.271 41 T C 1.507 176.049 174.700 -0.262 0.000 1.085 41 T CA 0.927 62.931 62.100 -0.160 0.000 1.125 41 T CB -0.327 68.381 68.868 -0.266 0.000 0.874 41 T HN 0.179 nan 8.240 nan 0.000 0.494 42 Y N 0.083 120.393 120.300 0.018 0.000 2.523 42 Y HA 0.401 4.950 4.550 -0.001 0.000 0.279 42 Y C 0.506 176.132 175.900 -0.456 0.000 1.139 42 Y CA -0.749 57.225 58.100 -0.210 0.000 1.296 42 Y CB 0.073 38.362 38.460 -0.283 0.000 1.045 42 Y HN 0.256 nan 8.280 nan 0.000 0.538 43 F N 0.435 120.342 119.950 -0.071 0.000 2.679 43 F HA 0.348 4.874 4.527 -0.002 0.000 0.354 43 F C -1.783 173.910 175.800 -0.178 0.000 1.423 43 F CA -2.327 55.468 58.000 -0.342 0.000 1.141 43 F CB 0.541 39.065 39.000 -0.793 0.000 1.168 43 F HN -0.121 nan 8.300 nan 0.000 0.530 44 P HA -0.174 nan 4.420 nan 0.000 0.223 44 P C 1.074 178.488 177.300 0.189 0.000 1.151 44 P CA 1.517 64.690 63.100 0.121 0.000 0.787 44 P CB -0.089 31.654 31.700 0.072 0.000 0.788 45 H N -2.939 116.197 119.070 0.109 0.000 2.539 45 H HA 0.222 4.777 4.556 -0.001 0.000 0.267 45 H C -0.001 175.526 175.328 0.331 0.000 0.982 45 H CA -0.597 55.556 56.048 0.175 0.000 1.146 45 H CB -0.782 29.076 29.762 0.160 0.000 1.382 45 H HN 0.007 nan 8.280 nan 0.000 0.577 46 F N 2.025 121.820 119.950 -0.258 0.000 2.432 46 F HA 0.235 4.761 4.527 -0.001 0.000 0.329 46 F C 0.300 176.025 175.800 -0.125 0.000 1.076 46 F CA -1.841 56.026 58.000 -0.221 0.000 1.018 46 F CB 1.483 40.342 39.000 -0.234 0.000 1.201 46 F HN -0.013 nan 8.300 nan 0.000 0.489 47 D N 2.864 123.269 120.400 0.010 0.000 2.336 47 D HA 0.191 4.830 4.640 -0.001 0.000 0.249 47 D C 0.191 176.495 176.300 0.008 0.000 1.213 47 D CA 0.234 54.227 54.000 -0.012 0.000 0.870 47 D CB 0.406 41.176 40.800 -0.050 0.000 1.076 47 D HN 0.488 nan 8.370 nan 0.000 0.483 48 L N 2.685 123.903 121.223 -0.008 0.000 2.700 48 L HA 0.125 4.464 4.340 -0.001 0.000 0.234 48 L C 0.956 177.836 176.870 0.018 0.000 1.156 48 L CA -0.356 54.462 54.840 -0.037 0.000 0.946 48 L CB -0.343 41.575 42.059 -0.234 0.000 1.216 48 L HN 0.328 nan 8.230 nan 0.000 0.493 49 S N -1.754 113.960 115.700 0.024 0.000 2.584 49 S HA 0.005 4.474 4.470 -0.001 0.000 0.270 49 S C 0.075 174.726 174.600 0.085 0.000 1.346 49 S CA -0.451 57.783 58.200 0.057 0.000 1.018 49 S CB 0.442 63.667 63.200 0.042 0.000 0.899 49 S HN 0.331 nan 8.310 nan 0.000 0.542 50 H N 0.826 119.912 119.070 0.028 0.000 3.070 50 H HA 0.367 4.922 4.556 -0.001 0.000 0.313 50 H C 1.601 176.944 175.328 0.026 0.000 0.997 50 H CA 1.589 57.657 56.048 0.033 0.000 1.438 50 H CB -0.371 29.406 29.762 0.025 0.000 1.455 50 H HN 1.218 nan 8.280 nan 0.000 0.575 51 G N 3.415 111.965 108.800 -0.416 0.000 2.143 51 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.248 51 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.248 51 G C 0.378 175.215 174.900 -0.106 0.000 0.991 51 G CA 0.467 45.404 45.100 -0.271 0.000 0.689 51 G HN 0.952 nan 8.290 nan 0.000 0.522 52 S N -0.128 115.529 115.700 -0.070 0.000 2.549 52 S HA 0.596 5.065 4.470 -0.001 0.000 0.283 52 S C 1.831 176.393 174.600 -0.064 0.000 1.320 52 S CA 0.623 58.791 58.200 -0.053 0.000 1.058 52 S CB 1.299 64.475 63.200 -0.041 0.000 0.882 52 S HN 1.697 nan 8.310 nan 0.000 0.498 53 A N 3.922 126.698 122.820 -0.073 0.000 1.969 53 A HA -0.064 4.256 4.320 -0.001 0.000 0.218 53 A C 2.208 179.733 177.584 -0.097 0.000 1.169 53 A CA 1.503 53.498 52.037 -0.069 0.000 0.635 53 A CB -0.789 18.174 19.000 -0.061 0.000 0.810 53 A HN 0.958 nan 8.150 nan 0.000 0.445 54 Q N -0.553 119.135 119.800 -0.187 0.000 2.084 54 Q HA -0.127 4.213 4.340 -0.001 0.000 0.202 54 Q C 2.043 177.909 176.000 -0.222 0.000 0.978 54 Q CA 1.837 57.404 55.803 -0.393 0.000 0.844 54 Q CB -0.186 28.084 28.738 -0.780 0.000 0.898 54 Q HN 0.476 nan 8.270 nan 0.000 0.426 55 V N 0.859 120.740 119.914 -0.054 0.000 2.358 55 V HA -0.233 3.886 4.120 -0.001 0.000 0.246 55 V C 2.059 178.227 176.094 0.124 0.000 1.047 55 V CA 1.450 63.850 62.300 0.166 0.000 1.035 55 V CB -0.363 31.563 31.823 0.173 0.000 0.658 55 V HN 0.223 nan 8.190 nan 0.000 0.452 56 K N 1.029 121.452 120.400 0.039 0.000 2.026 56 K HA -0.052 4.267 4.320 -0.001 0.000 0.208 56 K C 2.261 178.890 176.600 0.049 0.000 1.048 56 K CA 1.530 57.834 56.287 0.028 0.000 0.929 56 K CB -1.430 31.067 32.500 -0.006 0.000 0.713 56 K HN 0.471 nan 8.250 nan 0.000 0.439 57 G N 0.330 109.156 108.800 0.042 0.000 2.440 57 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.218 57 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.218 57 G C 1.644 176.632 174.900 0.145 0.000 1.154 57 G CA 1.427 46.566 45.100 0.065 0.000 0.767 57 G HN 0.436 nan 8.290 nan 0.000 0.552 58 H N 0.493 119.644 119.070 0.136 0.000 2.395 58 H HA 0.086 4.641 4.556 -0.001 0.000 0.299 58 H C 2.710 178.148 175.328 0.183 0.000 1.070 58 H CA 1.593 57.790 56.048 0.248 0.000 1.356 58 H CB -0.494 29.566 29.762 0.496 0.000 1.401 58 H HN 0.229 nan 8.280 nan 0.000 0.524 59 G N 0.560 109.420 108.800 0.099 0.000 2.442 59 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.219 59 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.219 59 G C 1.705 176.613 174.900 0.013 0.000 1.141 59 G CA 0.829 45.951 45.100 0.036 0.000 0.763 59 G HN 0.396 nan 8.290 nan 0.000 0.554 60 K N 0.702 121.113 120.400 0.020 0.000 2.062 60 K HA -0.044 4.275 4.320 -0.001 0.000 0.205 60 K C 2.483 179.094 176.600 0.019 0.000 1.051 60 K CA 1.144 57.444 56.287 0.021 0.000 0.941 60 K CB -0.157 32.354 32.500 0.018 0.000 0.719 60 K HN 0.252 nan 8.250 nan 0.000 0.440 61 K N 0.312 120.707 120.400 -0.009 0.000 2.097 61 K HA -0.089 4.230 4.320 -0.001 0.000 0.206 61 K C 2.021 178.604 176.600 -0.028 0.000 1.049 61 K CA 1.264 57.546 56.287 -0.008 0.000 0.933 61 K CB -0.052 32.450 32.500 0.003 0.000 0.717 61 K HN -0.033 nan 8.250 nan 0.000 0.442 62 V N 1.587 121.442 119.914 -0.098 0.000 2.307 62 V HA -0.231 3.888 4.120 -0.001 0.000 0.245 62 V C 2.441 178.575 176.094 0.067 0.000 1.045 62 V CA 1.998 64.276 62.300 -0.037 0.000 1.024 62 V CB -0.738 31.046 31.823 -0.066 0.000 0.651 62 V HN 0.366 nan 8.190 nan 0.000 0.449 63 A N 0.070 122.962 122.820 0.120 0.000 1.908 63 A HA -0.279 4.040 4.320 -0.001 0.000 0.218 63 A C 1.977 179.712 177.584 0.251 0.000 1.181 63 A CA 2.169 54.370 52.037 0.272 0.000 0.627 63 A CB -0.716 18.417 19.000 0.222 0.000 0.818 63 A HN 0.532 nan 8.150 nan 0.000 0.445 64 D N -0.019 120.468 120.400 0.146 0.000 2.149 64 D HA -0.066 4.573 4.640 -0.001 0.000 0.198 64 D C 2.184 178.540 176.300 0.094 0.000 0.990 64 D CA 1.538 55.611 54.000 0.122 0.000 0.839 64 D CB -0.388 40.461 40.800 0.083 0.000 0.948 64 D HN 0.446 nan 8.370 nan 0.000 0.460 65 A N 0.323 123.184 122.820 0.069 0.000 1.930 65 A HA -0.067 4.252 4.320 -0.001 0.000 0.217 65 A C 2.354 179.937 177.584 -0.003 0.000 1.175 65 A CA 0.720 52.782 52.037 0.042 0.000 0.627 65 A CB -0.612 18.414 19.000 0.044 0.000 0.815 65 A HN 0.200 nan 8.150 nan 0.000 0.443 66 L N -0.876 120.322 121.223 -0.042 0.000 2.093 66 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 66 L C 2.716 179.369 176.870 -0.362 0.000 1.085 66 L CA 1.624 56.328 54.840 -0.226 0.000 0.755 66 L CB -0.844 40.977 42.059 -0.398 0.000 0.904 66 L HN 0.316 nan 8.230 nan 0.000 0.435 67 T N -0.600 113.863 114.554 -0.152 0.000 2.788 67 T HA -0.195 4.154 4.350 -0.001 0.000 0.268 67 T C 1.671 176.366 174.700 -0.009 0.000 1.044 67 T CA 1.751 63.850 62.100 -0.001 0.000 1.139 67 T CB -0.281 68.794 68.868 0.345 0.000 0.867 67 T HN 0.286 nan 8.240 nan 0.000 0.454 68 N N 1.118 119.840 118.700 0.036 0.000 2.142 68 N HA -0.012 4.727 4.740 -0.001 0.000 0.186 68 N C 1.908 177.486 175.510 0.112 0.000 1.023 68 N CA 1.310 54.418 53.050 0.097 0.000 0.852 68 N CB -0.368 38.189 38.487 0.116 0.000 0.998 68 N HN 0.344 nan 8.380 nan 0.000 0.424 69 A N -0.142 122.715 122.820 0.062 0.000 1.933 69 A HA -0.068 4.252 4.320 -0.001 0.000 0.218 69 A C 2.349 180.004 177.584 0.118 0.000 1.175 69 A CA 1.480 53.584 52.037 0.112 0.000 0.628 69 A CB -0.833 18.218 19.000 0.085 0.000 0.814 69 A HN 0.179 nan 8.150 nan 0.000 0.444 70 V N -0.105 119.797 119.914 -0.021 0.000 2.343 70 V HA -0.255 3.864 4.120 -0.001 0.000 0.247 70 V C 3.046 179.075 176.094 -0.108 0.000 1.051 70 V CA 1.891 64.094 62.300 -0.161 0.000 1.036 70 V CB -1.265 30.350 31.823 -0.347 0.000 0.654 70 V HN 0.609 nan 8.190 nan 0.000 0.451 71 A N -1.171 121.575 122.820 -0.123 0.000 1.978 71 A HA -0.207 4.113 4.320 -0.001 0.000 0.220 71 A C 1.678 178.956 177.584 -0.511 0.000 1.170 71 A CA 1.624 53.500 52.037 -0.269 0.000 0.636 71 A CB -0.481 18.361 19.000 -0.264 0.000 0.810 71 A HN 0.719 nan 8.150 nan 0.000 0.448 72 H N -1.542 117.535 119.070 0.012 0.000 2.505 72 H HA 0.227 4.782 4.556 -0.002 0.000 0.260 72 H C 1.273 176.617 175.328 0.027 0.000 1.168 72 H CA 0.027 56.084 56.048 0.016 0.000 0.945 72 H CB 0.173 29.944 29.762 0.015 0.000 1.800 72 H HN 0.207 nan 8.280 nan 0.000 0.586 73 V N 0.747 120.700 119.914 0.065 0.000 2.527 73 V HA -0.227 3.892 4.120 -0.001 0.000 0.255 73 V C 1.267 177.408 176.094 0.078 0.000 1.081 73 V CA 2.099 64.448 62.300 0.081 0.000 1.092 73 V CB 0.067 31.904 31.823 0.024 0.000 0.673 73 V HN 0.464 nan 8.190 nan 0.000 0.470 74 D N -0.973 119.467 120.400 0.067 0.000 2.339 74 D HA 0.047 4.686 4.640 -0.001 0.000 0.217 74 D C 0.431 176.769 176.300 0.062 0.000 1.050 74 D CA 0.553 54.587 54.000 0.056 0.000 0.856 74 D CB 0.452 41.277 40.800 0.042 0.000 0.922 74 D HN 0.534 nan 8.370 nan 0.000 0.518 75 D N -0.190 120.261 120.400 0.085 0.000 3.007 75 D HA 0.127 4.767 4.640 -0.001 0.000 0.363 75 D C 1.481 177.809 176.300 0.046 0.000 1.474 75 D CA -0.084 53.951 54.000 0.057 0.000 0.767 75 D CB 0.124 40.958 40.800 0.057 0.000 1.227 75 D HN -0.191 nan 8.370 nan 0.000 0.471 76 M N 0.097 119.726 119.600 0.049 0.000 2.106 76 M HA -0.055 4.424 4.480 -0.001 0.000 0.259 76 M C -0.809 175.484 176.300 -0.011 0.000 1.068 76 M CA 1.782 57.098 55.300 0.027 0.000 1.100 76 M CB -1.162 31.448 32.600 0.016 0.000 1.351 76 M HN 0.121 nan 8.290 nan 0.000 0.404 77 P HA -0.134 nan 4.420 nan 0.000 0.216 77 P C 0.806 178.090 177.300 -0.027 0.000 1.153 77 P CA 1.334 64.417 63.100 -0.028 0.000 0.858 77 P CB -0.234 31.452 31.700 -0.023 0.000 0.789 78 N N -0.730 117.954 118.700 -0.027 0.000 2.251 78 N HA -0.013 4.726 4.740 -0.001 0.000 0.181 78 N C 1.745 177.217 175.510 -0.063 0.000 1.019 78 N CA 1.259 54.285 53.050 -0.041 0.000 0.862 78 N CB -0.791 37.670 38.487 -0.043 0.000 0.992 78 N HN 0.037 nan 8.380 nan 0.000 0.429 79 A N 0.841 123.615 122.820 -0.076 0.000 2.019 79 A HA 0.010 4.330 4.320 -0.001 0.000 0.219 79 A C 1.904 179.462 177.584 -0.044 0.000 1.164 79 A CA 0.898 52.868 52.037 -0.111 0.000 0.644 79 A CB -0.343 18.597 19.000 -0.101 0.000 0.805 79 A HN 0.217 nan 8.150 nan 0.000 0.449 80 L N -1.312 119.895 121.223 -0.026 0.000 2.728 80 L HA 0.128 4.467 4.340 -0.001 0.000 0.238 80 L C 2.106 178.972 176.870 -0.006 0.000 1.143 80 L CA 0.016 54.848 54.840 -0.014 0.000 0.937 80 L CB 0.088 42.128 42.059 -0.032 0.000 1.225 80 L HN 0.257 nan 8.230 nan 0.000 0.507 81 S N 1.111 116.804 115.700 -0.010 0.000 2.390 81 S HA -0.349 4.120 4.470 -0.001 0.000 0.234 81 S C 2.234 176.847 174.600 0.022 0.000 1.063 81 S CA 2.172 60.373 58.200 0.001 0.000 1.108 81 S CB -0.049 63.150 63.200 -0.002 0.000 0.975 81 S HN 0.592 nan 8.310 nan 0.000 0.442 82 A N 0.365 123.202 122.820 0.028 0.000 1.908 82 A HA -0.070 4.249 4.320 -0.001 0.000 0.218 82 A C 2.095 179.723 177.584 0.073 0.000 1.181 82 A CA 1.566 53.630 52.037 0.045 0.000 0.627 82 A CB -0.682 18.341 19.000 0.039 0.000 0.818 82 A HN 0.457 nan 8.150 nan 0.000 0.445 83 L N -0.405 120.871 121.223 0.088 0.000 2.156 83 L HA -0.044 4.295 4.340 -0.001 0.000 0.208 83 L C 2.749 179.749 176.870 0.216 0.000 1.095 83 L CA 2.061 57.007 54.840 0.176 0.000 0.770 83 L CB -0.517 41.628 42.059 0.143 0.000 0.914 83 L HN 0.430 nan 8.230 nan 0.000 0.439 84 S N -1.148 114.605 115.700 0.089 0.000 2.368 84 S HA -0.176 4.293 4.470 -0.001 0.000 0.224 84 S C 1.766 176.366 174.600 0.001 0.000 1.029 84 S CA 1.415 59.640 58.200 0.043 0.000 0.988 84 S CB -0.262 62.932 63.200 -0.011 0.000 0.838 84 S HN 0.479 nan 8.310 nan 0.000 0.462 85 D N 1.005 121.405 120.400 0.001 0.000 2.097 85 D HA -0.067 4.572 4.640 -0.001 0.000 0.197 85 D C 1.990 178.252 176.300 -0.063 0.000 0.984 85 D CA 1.106 55.089 54.000 -0.028 0.000 0.826 85 D CB -0.488 40.379 40.800 0.113 0.000 0.973 85 D HN 0.399 nan 8.370 nan 0.000 0.460 86 L N 0.677 121.909 121.223 0.015 0.000 2.012 86 L HA -0.207 4.132 4.340 -0.001 0.000 0.210 86 L C 2.097 178.903 176.870 -0.106 0.000 1.073 86 L CA 1.983 56.809 54.840 -0.024 0.000 0.748 86 L CB -0.639 41.424 42.059 0.005 0.000 0.891 86 L HN 0.025 nan 8.230 nan 0.000 0.431 87 H N -0.721 118.333 119.070 -0.027 0.000 2.389 87 H HA 0.044 4.599 4.556 -0.001 0.000 0.299 87 H C 2.133 177.342 175.328 -0.197 0.000 1.081 87 H CA 1.529 57.594 56.048 0.028 0.000 1.345 87 H CB -0.257 29.659 29.762 0.257 0.000 1.393 87 H HN 0.537 nan 8.280 nan 0.000 0.520 88 A N -0.236 122.362 122.820 -0.369 0.000 1.898 88 A HA -0.102 4.218 4.320 -0.001 0.000 0.214 88 A C 1.504 178.620 177.584 -0.780 0.000 1.183 88 A CA 1.498 52.919 52.037 -1.027 0.000 0.622 88 A CB -0.307 18.117 19.000 -0.960 0.000 0.824 88 A HN 0.549 nan 8.150 nan 0.000 0.444 89 H N -2.021 116.917 119.070 -0.220 0.000 2.557 89 H HA 0.209 4.764 4.556 -0.002 0.000 0.281 89 H C 1.986 177.244 175.328 -0.117 0.000 0.990 89 H CA 0.957 56.914 56.048 -0.151 0.000 1.278 89 H CB 0.438 30.142 29.762 -0.097 0.000 1.451 89 H HN 0.421 nan 8.280 nan 0.000 0.516 90 K N 1.114 121.496 120.400 -0.031 0.000 2.157 90 K HA 0.070 4.389 4.320 -0.001 0.000 0.207 90 K C 1.696 178.247 176.600 -0.081 0.000 1.030 90 K CA 0.333 56.592 56.287 -0.047 0.000 0.965 90 K CB 0.234 32.705 32.500 -0.048 0.000 0.877 90 K HN 0.104 nan 8.250 nan 0.000 0.460 91 L N 0.788 121.935 121.223 -0.127 0.000 2.072 91 L HA 0.036 4.375 4.340 -0.001 0.000 0.205 91 L C 0.536 177.381 176.870 -0.041 0.000 1.079 91 L CA 0.719 55.485 54.840 -0.124 0.000 0.752 91 L CB -0.451 41.458 42.059 -0.250 0.000 0.906 91 L HN 0.254 nan 8.230 nan 0.000 0.436 92 R N -0.229 120.230 120.500 -0.069 0.000 3.264 92 R HA -0.130 4.209 4.340 -0.001 0.000 0.251 92 R C -0.733 175.667 176.300 0.168 0.000 0.971 92 R CA -0.188 55.898 56.100 -0.023 0.000 0.658 92 R CB -2.075 28.218 30.300 -0.012 0.000 1.095 92 R HN 0.088 nan 8.270 nan 0.000 0.443 93 V N 1.357 121.370 119.914 0.164 0.000 2.508 93 V HA 0.003 4.123 4.120 -0.001 0.000 0.281 93 V C 1.150 177.396 176.094 0.254 0.000 1.041 93 V CA -0.189 62.059 62.300 -0.086 0.000 1.016 93 V CB 1.242 32.900 31.823 -0.275 0.000 0.984 93 V HN 0.246 nan 8.190 nan 0.000 0.478 94 D N 6.764 127.290 120.400 0.210 0.000 2.493 94 D HA 0.029 4.668 4.640 -0.001 0.000 0.240 94 D C -1.576 174.817 176.300 0.156 0.000 1.142 94 D CA -1.139 53.001 54.000 0.232 0.000 0.872 94 D CB 1.875 42.820 40.800 0.241 0.000 1.173 94 D HN 0.265 nan 8.370 nan 0.000 0.467 95 P HA -0.184 nan 4.420 nan 0.000 0.218 95 P C 1.486 178.850 177.300 0.107 0.000 1.146 95 P CA 1.027 64.122 63.100 -0.009 0.000 0.813 95 P CB 0.103 31.646 31.700 -0.263 0.000 0.778 96 V N -2.774 117.174 119.914 0.056 0.000 2.594 96 V HA -0.251 3.868 4.120 -0.001 0.000 0.253 96 V C 1.536 177.629 176.094 -0.001 0.000 1.069 96 V CA 2.087 64.399 62.300 0.020 0.000 1.082 96 V CB -1.906 29.920 31.823 0.005 0.000 0.680 96 V HN 0.054 nan 8.190 nan 0.000 0.469 97 N N 0.580 119.277 118.700 -0.005 0.000 2.309 97 N HA -0.008 4.731 4.740 -0.001 0.000 0.182 97 N C 1.450 176.831 175.510 -0.216 0.000 1.018 97 N CA 1.645 54.618 53.050 -0.128 0.000 0.876 97 N CB -0.504 37.879 38.487 -0.174 0.000 0.972 97 N HN 0.563 nan 8.380 nan 0.000 0.434 98 F N 1.439 121.317 119.950 -0.119 0.000 2.134 98 F HA -0.158 4.369 4.527 -0.000 0.000 0.299 98 F C 2.312 178.048 175.800 -0.107 0.000 1.097 98 F CA 1.052 58.978 58.000 -0.124 0.000 1.264 98 F CB -0.224 38.678 39.000 -0.164 0.000 1.001 98 F HN 0.076 nan 8.300 nan 0.000 0.479 99 K N 0.854 121.284 120.400 0.050 0.000 2.148 99 K HA -0.121 4.198 4.320 -0.001 0.000 0.204 99 K C 1.690 178.250 176.600 -0.066 0.000 1.050 99 K CA 1.547 57.828 56.287 -0.010 0.000 0.942 99 K CB -0.591 31.891 32.500 -0.030 0.000 0.724 99 K HN 0.308 nan 8.250 nan 0.000 0.446 100 L N 0.327 121.445 121.223 -0.174 0.000 2.072 100 L HA -0.065 4.274 4.340 -0.001 0.000 0.205 100 L C 2.484 179.298 176.870 -0.093 0.000 1.079 100 L CA 0.474 55.117 54.840 -0.327 0.000 0.752 100 L CB -0.469 41.250 42.059 -0.565 0.000 0.906 100 L HN 0.222 nan 8.230 nan 0.000 0.436 101 L N -0.687 120.484 121.223 -0.086 0.000 2.072 101 L HA -0.107 4.232 4.340 -0.001 0.000 0.205 101 L C 2.577 179.453 176.870 0.010 0.000 1.079 101 L CA 1.596 56.407 54.840 -0.049 0.000 0.752 101 L CB -0.428 41.565 42.059 -0.111 0.000 0.906 101 L HN 0.048 nan 8.230 nan 0.000 0.436 102 S N -1.029 114.688 115.700 0.028 0.000 2.353 102 S HA -0.316 4.153 4.470 -0.001 0.000 0.222 102 S C 1.956 176.618 174.600 0.103 0.000 1.035 102 S CA 1.653 59.893 58.200 0.068 0.000 1.025 102 S CB -0.686 62.554 63.200 0.068 0.000 0.902 102 S HN 0.785 nan 8.310 nan 0.000 0.440 103 H N 0.512 119.603 119.070 0.034 0.000 2.319 103 H HA -0.105 4.450 4.556 -0.002 0.000 0.299 103 H C 2.100 177.477 175.328 0.082 0.000 1.092 103 H CA 1.943 58.034 56.048 0.072 0.000 1.302 103 H CB -0.724 29.081 29.762 0.071 0.000 1.373 103 H HN 0.390 nan 8.280 nan 0.000 0.497 104 C N -0.057 119.233 119.300 -0.018 0.000 2.432 104 C HA -0.041 4.418 4.460 -0.001 0.000 0.280 104 C C 2.731 177.670 174.990 -0.086 0.000 1.353 104 C CA 0.476 59.450 59.018 -0.074 0.000 1.766 104 C CB -1.119 26.647 27.740 0.043 0.000 1.924 104 C HN 0.547 nan 8.230 nan 0.000 0.509 105 L N 0.316 121.525 121.223 -0.023 0.000 2.072 105 L HA 0.013 4.352 4.340 -0.001 0.000 0.205 105 L C 2.313 179.180 176.870 -0.005 0.000 1.079 105 L CA 1.590 56.451 54.840 0.035 0.000 0.752 105 L CB -0.998 41.125 42.059 0.106 0.000 0.906 105 L HN 0.304 nan 8.230 nan 0.000 0.436 106 L N -1.965 119.239 121.223 -0.032 0.000 2.017 106 L HA -0.213 4.126 4.340 -0.001 0.000 0.208 106 L C 2.439 179.102 176.870 -0.345 0.000 1.073 106 L CA 0.855 55.645 54.840 -0.083 0.000 0.745 106 L CB -0.521 41.559 42.059 0.036 0.000 0.894 106 L HN 0.052 nan 8.230 nan 0.000 0.432 107 V N -0.456 119.259 119.914 -0.332 0.000 2.332 107 V HA -0.303 3.816 4.120 -0.001 0.000 0.248 107 V C 2.554 178.444 176.094 -0.340 0.000 1.055 107 V CA 2.352 64.436 62.300 -0.360 0.000 1.038 107 V CB -0.665 30.960 31.823 -0.330 0.000 0.651 107 V HN 0.501 nan 8.190 nan 0.000 0.450 108 T N 0.371 114.779 114.554 -0.243 0.000 2.708 108 T HA -0.140 4.209 4.350 -0.001 0.000 0.266 108 T C 1.878 176.431 174.700 -0.244 0.000 1.037 108 T CA 1.621 63.611 62.100 -0.183 0.000 1.146 108 T CB -0.295 68.523 68.868 -0.083 0.000 0.865 108 T HN 0.292 nan 8.240 nan 0.000 0.435 109 L N 0.775 121.836 121.223 -0.270 0.000 2.017 109 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 109 L C 3.121 179.685 176.870 -0.509 0.000 1.073 109 L CA 1.383 56.053 54.840 -0.283 0.000 0.745 109 L CB -0.828 41.166 42.059 -0.108 0.000 0.894 109 L HN 0.255 nan 8.230 nan 0.000 0.432 110 A N 0.179 122.425 122.820 -0.957 0.000 1.908 110 A HA -0.224 4.095 4.320 -0.001 0.000 0.218 110 A C 2.468 179.737 177.584 -0.524 0.000 1.181 110 A CA 1.963 53.307 52.037 -1.156 0.000 0.627 110 A CB -0.750 17.480 19.000 -1.283 0.000 0.818 110 A HN 0.435 nan 8.150 nan 0.000 0.445 111 A N -2.186 120.356 122.820 -0.463 0.000 2.067 111 A HA -0.101 4.218 4.320 -0.001 0.000 0.219 111 A C 1.876 179.133 177.584 -0.546 0.000 1.158 111 A CA 1.425 53.195 52.037 -0.445 0.000 0.661 111 A CB -0.584 18.133 19.000 -0.472 0.000 0.801 111 A HN 0.707 nan 8.150 nan 0.000 0.452 112 H N -1.855 116.981 119.070 -0.389 0.000 2.885 112 H HA 0.325 4.880 4.556 -0.002 0.000 0.260 112 H C -0.239 174.959 175.328 -0.216 0.000 0.985 112 H CA 0.235 56.059 56.048 -0.373 0.000 1.210 112 H CB 0.518 29.836 29.762 -0.739 0.000 1.466 112 H HN 0.317 nan 8.280 nan 0.000 0.493 113 L N 3.130 124.314 121.223 -0.064 0.000 2.637 113 L HA 0.220 4.559 4.340 -0.001 0.000 0.241 113 L C -1.718 175.183 176.870 0.051 0.000 1.398 113 L CA -1.359 53.492 54.840 0.018 0.000 0.895 113 L CB 1.468 43.570 42.059 0.070 0.000 1.183 113 L HN -0.078 nan 8.230 nan 0.000 0.497 114 P HA -0.232 nan 4.420 nan 0.000 0.215 114 P C 1.445 178.788 177.300 0.072 0.000 1.157 114 P CA 1.686 64.808 63.100 0.036 0.000 0.868 114 P CB 0.526 32.223 31.700 -0.004 0.000 0.788 115 A N 0.424 123.276 122.820 0.053 0.000 1.930 115 A HA -0.150 4.169 4.320 -0.001 0.000 0.217 115 A C 2.154 179.778 177.584 0.068 0.000 1.175 115 A CA 1.428 53.496 52.037 0.050 0.000 0.627 115 A CB -0.791 18.229 19.000 0.033 0.000 0.815 115 A HN 0.135 nan 8.150 nan 0.000 0.443 116 E N -0.747 119.507 120.200 0.091 0.000 2.112 116 E HA -0.043 4.307 4.350 -0.001 0.000 0.190 116 E C 0.529 177.213 176.600 0.140 0.000 0.979 116 E CA 0.161 56.622 56.400 0.102 0.000 0.814 116 E CB -0.619 29.148 29.700 0.112 0.000 0.762 116 E HN 0.527 nan 8.360 nan 0.000 0.460 117 F N 4.115 124.073 119.950 0.013 0.000 2.575 117 F HA -0.016 4.511 4.527 -0.001 0.000 0.380 117 F C 0.631 176.456 175.800 0.042 0.000 1.153 117 F CA -0.124 57.886 58.000 0.016 0.000 1.360 117 F CB -0.691 38.294 39.000 -0.026 0.000 1.722 117 F HN -0.209 nan 8.300 nan 0.000 0.647 118 T N 0.210 114.705 114.554 -0.098 0.000 2.849 118 T HA 0.248 4.597 4.350 -0.001 0.000 0.284 118 T C -1.450 173.137 174.700 -0.190 0.000 1.004 118 T CA -1.636 60.407 62.100 -0.095 0.000 1.021 118 T CB 1.418 70.262 68.868 -0.041 0.000 1.013 118 T HN 0.065 nan 8.240 nan 0.000 0.527 119 P HA -0.080 nan 4.420 nan 0.000 0.216 119 P C 1.644 178.866 177.300 -0.130 0.000 1.153 119 P CA 1.730 64.759 63.100 -0.118 0.000 0.858 119 P CB -0.298 31.359 31.700 -0.073 0.000 0.789 120 A N -0.937 121.828 122.820 -0.093 0.000 1.930 120 A HA -0.130 4.189 4.320 -0.001 0.000 0.217 120 A C 2.345 179.888 177.584 -0.067 0.000 1.175 120 A CA 1.640 53.635 52.037 -0.070 0.000 0.627 120 A CB -1.580 17.393 19.000 -0.044 0.000 0.815 120 A HN 0.044 nan 8.150 nan 0.000 0.443 121 V N -0.646 119.214 119.914 -0.089 0.000 2.379 121 V HA -0.248 3.871 4.120 -0.001 0.000 0.245 121 V C 2.389 178.425 176.094 -0.096 0.000 1.044 121 V CA 2.117 64.374 62.300 -0.071 0.000 1.036 121 V CB -0.950 30.842 31.823 -0.051 0.000 0.664 121 V HN 0.863 nan 8.190 nan 0.000 0.453 122 H N 0.260 119.057 119.070 -0.455 0.000 2.352 122 H HA -0.199 4.356 4.556 -0.001 0.000 0.299 122 H C 2.217 177.452 175.328 -0.154 0.000 1.097 122 H CA 1.503 57.216 56.048 -0.559 0.000 1.311 122 H CB 0.116 29.381 29.762 -0.827 0.000 1.377 122 H HN 0.425 nan 8.280 nan 0.000 0.504 123 A N -0.020 122.774 122.820 -0.043 0.000 1.930 123 A HA -0.136 4.183 4.320 -0.001 0.000 0.217 123 A C 2.571 180.180 177.584 0.042 0.000 1.175 123 A CA 1.604 53.618 52.037 -0.039 0.000 0.627 123 A CB -0.602 18.351 19.000 -0.079 0.000 0.815 123 A HN 0.485 nan 8.150 nan 0.000 0.443 124 S N -0.144 115.583 115.700 0.045 0.000 2.368 124 S HA -0.032 4.438 4.470 -0.001 0.000 0.224 124 S C 1.804 176.491 174.600 0.145 0.000 1.029 124 S CA 1.237 59.480 58.200 0.071 0.000 0.988 124 S CB -0.400 62.821 63.200 0.035 0.000 0.838 124 S HN 0.502 nan 8.310 nan 0.000 0.462 125 L N 1.055 122.383 121.223 0.174 0.000 2.131 125 L HA -0.149 4.190 4.340 -0.001 0.000 0.210 125 L C 2.323 179.376 176.870 0.305 0.000 1.092 125 L CA 1.302 56.308 54.840 0.277 0.000 0.759 125 L CB -0.478 41.765 42.059 0.308 0.000 0.903 125 L HN 0.273 nan 8.230 nan 0.000 0.435 126 D N 0.117 120.668 120.400 0.252 0.000 2.097 126 D HA -0.170 4.469 4.640 -0.001 0.000 0.197 126 D C 2.181 178.567 176.300 0.144 0.000 0.984 126 D CA 1.266 55.392 54.000 0.210 0.000 0.826 126 D CB 0.194 41.124 40.800 0.216 0.000 0.973 126 D HN 0.059 nan 8.370 nan 0.000 0.460 127 K N -0.726 119.751 120.400 0.128 0.000 2.063 127 K HA -0.138 4.181 4.320 -0.001 0.000 0.208 127 K C 2.061 178.727 176.600 0.111 0.000 1.048 127 K CA 1.001 57.343 56.287 0.092 0.000 0.928 127 K CB -0.352 32.195 32.500 0.078 0.000 0.713 127 K HN 0.193 nan 8.250 nan 0.000 0.442 128 F N 1.880 121.841 119.950 0.019 0.000 2.069 128 F HA -0.195 4.331 4.527 -0.002 0.000 0.298 128 F C 1.746 177.540 175.800 -0.010 0.000 1.113 128 F CA 1.440 59.439 58.000 -0.001 0.000 1.214 128 F CB -0.392 38.608 39.000 -0.001 0.000 0.978 128 F HN -0.115 nan 8.300 nan 0.000 0.474 129 L N 0.041 121.194 121.223 -0.117 0.000 2.131 129 L HA -0.184 4.155 4.340 -0.001 0.000 0.210 129 L C 2.772 179.533 176.870 -0.182 0.000 1.092 129 L CA 1.093 55.798 54.840 -0.224 0.000 0.759 129 L CB -1.132 40.936 42.059 0.015 0.000 0.903 129 L HN 0.320 nan 8.230 nan 0.000 0.435 130 A N -0.874 121.890 122.820 -0.092 0.000 1.930 130 A HA -0.160 4.159 4.320 -0.001 0.000 0.217 130 A C 2.499 180.000 177.584 -0.139 0.000 1.175 130 A CA 1.906 53.893 52.037 -0.083 0.000 0.627 130 A CB -0.436 18.544 19.000 -0.033 0.000 0.815 130 A HN 0.362 nan 8.150 nan 0.000 0.443 131 S N -0.438 115.161 115.700 -0.168 0.000 2.368 131 S HA -0.105 4.364 4.470 -0.001 0.000 0.224 131 S C 1.890 176.342 174.600 -0.247 0.000 1.029 131 S CA 1.341 59.437 58.200 -0.173 0.000 0.988 131 S CB -0.394 62.731 63.200 -0.125 0.000 0.838 131 S HN 0.338 nan 8.310 nan 0.000 0.462 132 V N 1.716 121.401 119.914 -0.383 0.000 2.343 132 V HA -0.154 3.965 4.120 -0.001 0.000 0.247 132 V C 2.419 178.344 176.094 -0.280 0.000 1.051 132 V CA 1.829 63.905 62.300 -0.373 0.000 1.036 132 V CB -0.874 30.632 31.823 -0.529 0.000 0.654 132 V HN 0.416 nan 8.190 nan 0.000 0.451 133 S N -0.474 115.077 115.700 -0.249 0.000 2.368 133 S HA -0.206 4.263 4.470 -0.001 0.000 0.225 133 S C 2.102 176.445 174.600 -0.429 0.000 1.030 133 S CA 1.937 59.962 58.200 -0.291 0.000 0.999 133 S CB -0.421 62.695 63.200 -0.139 0.000 0.844 133 S HN 0.671 nan 8.310 nan 0.000 0.459 134 T N 2.195 116.574 114.554 -0.292 0.000 2.684 134 T HA -0.090 4.259 4.350 -0.001 0.000 0.267 134 T C 1.944 176.494 174.700 -0.249 0.000 1.036 134 T CA 1.417 63.365 62.100 -0.253 0.000 1.148 134 T CB -0.473 68.294 68.868 -0.168 0.000 0.863 134 T HN 0.181 nan 8.240 nan 0.000 0.436 135 V N 1.600 121.382 119.914 -0.219 0.000 2.295 135 V HA -0.113 4.006 4.120 -0.001 0.000 0.246 135 V C 2.449 178.424 176.094 -0.199 0.000 1.049 135 V CA 1.493 63.689 62.300 -0.173 0.000 1.024 135 V CB -0.671 31.070 31.823 -0.137 0.000 0.648 135 V HN 0.466 nan 8.190 nan 0.000 0.447 136 L N -0.498 120.550 121.223 -0.292 0.000 2.450 136 L HA -0.116 4.223 4.340 -0.001 0.000 0.224 136 L C 2.063 178.724 176.870 -0.348 0.000 1.149 136 L CA 1.381 56.029 54.840 -0.320 0.000 0.816 136 L CB -0.512 41.293 42.059 -0.422 0.000 0.932 136 L HN 0.352 nan 8.230 nan 0.000 0.449 137 T N -2.014 112.269 114.554 -0.452 0.000 3.040 137 T HA 0.023 4.372 4.350 -0.001 0.000 0.266 137 T C 1.778 176.367 174.700 -0.184 0.000 1.005 137 T CA 0.656 62.450 62.100 -0.508 0.000 0.906 137 T CB 0.270 68.629 68.868 -0.848 0.000 1.082 137 T HN 0.435 nan 8.240 nan 0.000 0.531 138 S N 1.329 116.966 115.700 -0.106 0.000 2.423 138 S HA 0.014 4.483 4.470 -0.001 0.000 0.231 138 S C 1.452 176.070 174.600 0.031 0.000 1.014 138 S CA 0.737 58.908 58.200 -0.047 0.000 0.965 138 S CB -0.269 62.897 63.200 -0.057 0.000 0.785 138 S HN 0.364 nan 8.310 nan 0.000 0.495 139 K N -0.084 120.357 120.400 0.068 0.000 2.493 139 K HA 0.322 4.641 4.320 -0.001 0.000 0.207 139 K C 0.368 177.006 176.600 0.063 0.000 1.033 139 K CA -0.230 56.092 56.287 0.058 0.000 1.161 139 K CB -0.083 32.415 32.500 -0.003 0.000 0.873 139 K HN 0.412 nan 8.250 nan 0.000 0.491 140 Y N 1.589 121.843 120.300 -0.076 0.000 2.242 140 Y HA -0.191 4.359 4.550 -0.001 0.000 0.291 140 Y C 1.011 176.920 175.900 0.015 0.000 1.137 140 Y CA 0.774 58.843 58.100 -0.051 0.000 1.181 140 Y CB 0.356 38.782 38.460 -0.057 0.000 0.989 140 Y HN 0.123 nan 8.280 nan 0.000 0.527 141 R N 0.000 120.593 120.500 0.155 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 141 R CA 0.000 56.161 56.100 0.101 0.000 0.921 141 R CB 0.000 30.358 30.300 0.096 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535