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 2dn2_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 0.000 176.098 176.094 0.007 0.000 1.182 1 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 1 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 2 L N 5.358 126.592 121.223 0.018 0.000 2.369 2 L HA 0.602 4.941 4.340 -0.001 0.000 0.279 2 L C 1.110 177.992 176.870 0.020 0.000 1.108 2 L CA 1.245 56.104 54.840 0.033 0.000 0.852 2 L CB 0.843 42.937 42.059 0.058 0.000 1.169 2 L HN 1.159 nan 8.230 nan 0.000 0.452 3 S N 5.531 121.239 115.700 0.014 0.000 2.608 3 S HA 0.368 4.837 4.470 -0.001 0.000 0.261 3 S C -1.702 172.901 174.600 0.005 0.000 1.314 3 S CA -0.916 57.288 58.200 0.006 0.000 0.992 3 S CB 0.588 63.789 63.200 0.002 0.000 0.935 3 S HN 0.520 nan 8.310 nan 0.000 0.564 4 P HA -0.002 nan 4.420 nan 0.000 0.216 4 P C 1.443 178.741 177.300 -0.004 0.000 1.150 4 P CA 1.827 64.927 63.100 -0.001 0.000 0.837 4 P CB -0.301 31.398 31.700 -0.002 0.000 0.786 5 A N -0.246 122.571 122.820 -0.004 0.000 1.968 5 A HA -0.173 4.146 4.320 -0.001 0.000 0.217 5 A C 1.985 179.565 177.584 -0.007 0.000 1.169 5 A CA 1.650 53.683 52.037 -0.006 0.000 0.638 5 A CB -1.227 17.769 19.000 -0.007 0.000 0.812 5 A HN 0.069 nan 8.150 nan 0.000 0.446 6 D N 0.179 120.578 120.400 -0.002 0.000 2.117 6 D HA -0.132 4.508 4.640 -0.001 0.000 0.197 6 D C 1.866 178.156 176.300 -0.016 0.000 0.987 6 D CA 1.372 55.373 54.000 0.002 0.000 0.829 6 D CB -0.227 40.586 40.800 0.022 0.000 0.961 6 D HN 0.503 nan 8.370 nan 0.000 0.460 7 K N 0.073 120.464 120.400 -0.015 0.000 2.097 7 K HA -0.064 4.256 4.320 -0.001 0.000 0.206 7 K C 2.184 178.754 176.600 -0.051 0.000 1.049 7 K CA 1.070 57.333 56.287 -0.039 0.000 0.933 7 K CB -0.185 32.303 32.500 -0.020 0.000 0.717 7 K HN 0.017 nan 8.250 nan 0.000 0.442 8 T N 1.474 116.011 114.554 -0.029 0.000 2.746 8 T HA -0.102 4.248 4.350 -0.001 0.000 0.267 8 T C 1.583 176.271 174.700 -0.021 0.000 1.039 8 T CA 1.334 63.420 62.100 -0.022 0.000 1.142 8 T CB -0.215 68.645 68.868 -0.012 0.000 0.866 8 T HN 0.193 nan 8.240 nan 0.000 0.444 9 N N 0.756 119.443 118.700 -0.021 0.000 2.142 9 N HA -0.040 4.700 4.740 -0.001 0.000 0.186 9 N C 1.948 177.448 175.510 -0.016 0.000 1.023 9 N CA 0.691 53.734 53.050 -0.011 0.000 0.852 9 N CB -0.670 37.812 38.487 -0.009 0.000 0.998 9 N HN 0.204 nan 8.380 nan 0.000 0.424 10 V N 1.528 121.397 119.914 -0.075 0.000 2.358 10 V HA -0.189 3.931 4.120 -0.001 0.000 0.246 10 V C 2.088 178.120 176.094 -0.104 0.000 1.047 10 V CA 1.495 63.693 62.300 -0.170 0.000 1.035 10 V CB -0.353 31.201 31.823 -0.449 0.000 0.658 10 V HN 0.299 nan 8.190 nan 0.000 0.452 11 K N 0.321 120.669 120.400 -0.086 0.000 2.097 11 K HA -0.081 4.238 4.320 -0.001 0.000 0.206 11 K C 2.279 178.909 176.600 0.049 0.000 1.049 11 K CA 1.404 57.680 56.287 -0.019 0.000 0.933 11 K CB -0.379 32.102 32.500 -0.032 0.000 0.717 11 K HN 0.477 nan 8.250 nan 0.000 0.442 12 A N 1.453 124.294 122.820 0.035 0.000 1.898 12 A HA -0.050 4.270 4.320 -0.001 0.000 0.216 12 A C 2.365 179.999 177.584 0.082 0.000 1.181 12 A CA 1.653 53.719 52.037 0.050 0.000 0.620 12 A CB -0.618 18.402 19.000 0.034 0.000 0.819 12 A HN 0.306 nan 8.150 nan 0.000 0.442 13 A N -1.586 121.301 122.820 0.110 0.000 1.873 13 A HA -0.170 4.149 4.320 -0.001 0.000 0.215 13 A C 2.152 179.859 177.584 0.205 0.000 1.186 13 A CA 1.223 53.355 52.037 0.159 0.000 0.616 13 A CB -0.907 18.213 19.000 0.200 0.000 0.823 13 A HN 0.806 nan 8.150 nan 0.000 0.442 14 W N 0.540 121.831 121.300 -0.015 0.000 2.425 14 W HA -0.116 4.543 4.660 -0.001 0.000 0.277 14 W C 2.104 178.623 176.519 0.000 0.000 1.231 14 W CA 1.059 58.399 57.345 -0.008 0.000 1.248 14 W CB -0.105 29.315 29.460 -0.068 0.000 1.117 14 W HN 0.439 nan 8.180 nan 0.000 0.568 15 G N 0.532 109.402 108.800 0.116 0.000 2.408 15 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.217 15 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.217 15 G C 1.372 176.255 174.900 -0.028 0.000 1.150 15 G CA 1.158 46.275 45.100 0.028 0.000 0.776 15 G HN 0.105 nan 8.290 nan 0.000 0.542 16 K N 0.537 120.936 120.400 -0.001 0.000 2.057 16 K HA -0.010 4.309 4.320 -0.001 0.000 0.207 16 K C 2.462 179.036 176.600 -0.043 0.000 1.049 16 K CA 1.152 57.439 56.287 0.001 0.000 0.931 16 K CB -0.707 31.818 32.500 0.043 0.000 0.714 16 K HN 0.145 nan 8.250 nan 0.000 0.440 17 V N 0.017 119.843 119.914 -0.148 0.000 2.255 17 V HA -0.161 3.959 4.120 -0.001 0.000 0.247 17 V C 1.821 177.713 176.094 -0.336 0.000 1.051 17 V CA 1.858 63.979 62.300 -0.297 0.000 1.018 17 V CB -1.387 29.985 31.823 -0.752 0.000 0.641 17 V HN 0.747 nan 8.190 nan 0.000 0.445 18 G N 0.013 108.596 108.800 -0.362 0.000 2.660 18 G HA2 -0.372 3.587 3.960 -0.001 0.000 0.321 18 G HA3 -0.372 3.587 3.960 -0.001 0.000 0.321 18 G C 1.101 175.798 174.900 -0.339 0.000 1.246 18 G CA 0.814 45.752 45.100 -0.270 0.000 1.000 18 G HN 1.245 nan 8.290 nan 0.000 0.550 19 A N -1.036 121.563 122.820 -0.368 0.000 2.206 19 A HA 0.220 4.540 4.320 -0.001 0.000 0.211 19 A C 1.664 178.897 177.584 -0.586 0.000 1.158 19 A CA 1.716 53.498 52.037 -0.426 0.000 0.761 19 A CB -0.394 18.364 19.000 -0.404 0.000 0.801 19 A HN 0.707 nan 8.150 nan 0.000 0.473 20 H N -0.677 118.099 119.070 -0.489 0.000 2.533 20 H HA 0.284 4.839 4.556 -0.001 0.000 0.271 20 H C 2.139 176.955 175.328 -0.854 0.000 1.000 20 H CA 0.566 56.165 56.048 -0.748 0.000 1.149 20 H CB -0.106 28.924 29.762 -1.220 0.000 1.375 20 H HN 0.554 nan 8.280 nan 0.000 0.582 21 A N 0.980 123.489 122.820 -0.519 0.000 1.908 21 A HA -0.139 4.180 4.320 -0.001 0.000 0.218 21 A C 2.764 180.239 177.584 -0.181 0.000 1.181 21 A CA 1.662 53.459 52.037 -0.401 0.000 0.627 21 A CB -1.040 17.792 19.000 -0.280 0.000 0.818 21 A HN 0.459 nan 8.150 nan 0.000 0.445 22 G N -0.537 108.178 108.800 -0.141 0.000 2.418 22 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.217 22 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.217 22 G C 1.453 176.328 174.900 -0.042 0.000 1.158 22 G CA 1.278 46.343 45.100 -0.058 0.000 0.771 22 G HN 0.669 nan 8.290 nan 0.000 0.545 23 E N -0.256 119.891 120.200 -0.089 0.000 2.077 23 E HA -0.136 4.213 4.350 -0.001 0.000 0.193 23 E C 2.093 178.766 176.600 0.120 0.000 0.989 23 E CA 1.019 57.414 56.400 -0.007 0.000 0.800 23 E CB -0.453 29.233 29.700 -0.024 0.000 0.746 23 E HN 0.706 nan 8.360 nan 0.000 0.452 24 Y N -0.607 119.620 120.300 -0.122 0.000 2.293 24 Y HA -0.076 4.474 4.550 -0.001 0.000 0.291 24 Y C 2.420 178.300 175.900 -0.034 0.000 1.137 24 Y CA 0.055 58.076 58.100 -0.131 0.000 1.202 24 Y CB -0.160 38.181 38.460 -0.199 0.000 0.990 24 Y HN 0.267 nan 8.280 nan 0.000 0.537 25 G N 0.113 109.003 108.800 0.149 0.000 2.402 25 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.216 25 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.216 25 G C 1.838 176.780 174.900 0.070 0.000 1.162 25 G CA 0.858 46.025 45.100 0.111 0.000 0.777 25 G HN 0.428 nan 8.290 nan 0.000 0.539 26 A N 0.670 123.531 122.820 0.068 0.000 1.933 26 A HA -0.013 4.306 4.320 -0.001 0.000 0.218 26 A C 2.137 179.757 177.584 0.060 0.000 1.175 26 A CA 1.984 54.059 52.037 0.063 0.000 0.628 26 A CB -0.425 18.605 19.000 0.051 0.000 0.814 26 A HN 0.485 nan 8.150 nan 0.000 0.444 27 E N -0.073 120.175 120.200 0.080 0.000 2.077 27 E HA -0.111 4.238 4.350 -0.001 0.000 0.193 27 E C 2.102 178.717 176.600 0.024 0.000 0.989 27 E CA 0.978 57.423 56.400 0.075 0.000 0.800 27 E CB -0.253 29.508 29.700 0.102 0.000 0.746 27 E HN 0.531 nan 8.360 nan 0.000 0.452 28 A N 1.023 123.853 122.820 0.018 0.000 1.933 28 A HA -0.150 4.170 4.320 -0.001 0.000 0.218 28 A C 2.184 179.710 177.584 -0.098 0.000 1.175 28 A CA 1.107 53.132 52.037 -0.021 0.000 0.628 28 A CB -0.616 18.395 19.000 0.019 0.000 0.814 28 A HN 0.311 nan 8.150 nan 0.000 0.444 29 L N -0.927 120.213 121.223 -0.137 0.000 2.046 29 L HA -0.202 4.138 4.340 -0.001 0.000 0.208 29 L C 2.658 179.230 176.870 -0.497 0.000 1.077 29 L CA 1.854 56.453 54.840 -0.402 0.000 0.747 29 L CB -0.464 41.436 42.059 -0.265 0.000 0.896 29 L HN 0.625 nan 8.230 nan 0.000 0.432 30 E N 0.428 120.558 120.200 -0.118 0.000 2.077 30 E HA -0.230 4.120 4.350 -0.001 0.000 0.193 30 E C 2.333 178.938 176.600 0.008 0.000 0.989 30 E CA 1.010 57.442 56.400 0.053 0.000 0.800 30 E CB 0.097 29.884 29.700 0.144 0.000 0.746 30 E HN 0.327 nan 8.360 nan 0.000 0.452 31 R N 0.006 120.485 120.500 -0.034 0.000 2.105 31 R HA -0.139 4.200 4.340 -0.001 0.000 0.239 31 R C 2.544 178.828 176.300 -0.027 0.000 1.135 31 R CA 1.813 57.894 56.100 -0.033 0.000 0.967 31 R CB -0.344 29.931 30.300 -0.041 0.000 0.861 31 R HN 0.357 nan 8.270 nan 0.000 0.442 32 M N -0.079 119.476 119.600 -0.075 0.000 2.086 32 M HA -0.152 4.327 4.480 -0.001 0.000 0.261 32 M C 1.291 177.636 176.300 0.076 0.000 1.067 32 M CA 1.747 57.066 55.300 0.032 0.000 1.116 32 M CB 0.007 32.518 32.600 -0.147 0.000 1.348 32 M HN 0.023 nan 8.290 nan 0.000 0.407 33 F N 0.585 120.587 119.950 0.085 0.000 2.234 33 F HA -0.122 4.406 4.527 0.001 0.000 0.299 33 F C 2.066 177.891 175.800 0.041 0.000 1.087 33 F CA 1.086 59.125 58.000 0.065 0.000 1.340 33 F CB -0.944 38.068 39.000 0.019 0.000 1.031 33 F HN 0.160 nan 8.300 nan 0.000 0.500 34 L N -1.602 119.722 121.223 0.170 0.000 2.095 34 L HA -0.112 4.228 4.340 -0.001 0.000 0.204 34 L C 2.344 179.184 176.870 -0.049 0.000 1.080 34 L CA 0.984 55.861 54.840 0.061 0.000 0.759 34 L CB -0.612 41.462 42.059 0.024 0.000 0.914 34 L HN -0.003 nan 8.230 nan 0.000 0.439 35 S N -0.906 114.696 115.700 -0.165 0.000 2.425 35 S HA 0.068 4.537 4.470 -0.001 0.000 0.225 35 S C 0.458 174.637 174.600 -0.702 0.000 1.024 35 S CA 0.699 58.588 58.200 -0.518 0.000 0.951 35 S CB 0.084 62.789 63.200 -0.824 0.000 0.796 35 S HN 0.211 nan 8.310 nan 0.000 0.498 36 F N 1.038 121.046 119.950 0.097 0.000 2.622 36 F HA 0.356 4.882 4.527 -0.002 0.000 0.338 36 F C -2.188 173.698 175.800 0.143 0.000 1.334 36 F CA -2.014 56.049 58.000 0.105 0.000 1.179 36 F CB 1.410 40.469 39.000 0.099 0.000 1.471 36 F HN -0.028 nan 8.300 nan 0.000 0.576 37 P HA -0.164 nan 4.420 nan 0.000 0.221 37 P C 1.733 179.158 177.300 0.209 0.000 1.145 37 P CA 1.461 64.680 63.100 0.199 0.000 0.795 37 P CB -0.252 31.517 31.700 0.115 0.000 0.775 38 T N -3.267 111.415 114.554 0.213 0.000 2.977 38 T HA -0.135 4.215 4.350 -0.001 0.000 0.271 38 T C 1.632 176.478 174.700 0.244 0.000 1.105 38 T CA 1.817 64.025 62.100 0.179 0.000 1.116 38 T CB -1.736 67.226 68.868 0.157 0.000 0.878 38 T HN 0.258 nan 8.240 nan 0.000 0.509 39 T N -0.141 114.626 114.554 0.354 0.000 3.035 39 T HA 0.075 4.424 4.350 -0.001 0.000 0.268 39 T C 1.737 176.799 174.700 0.604 0.000 1.109 39 T CA 0.494 62.896 62.100 0.502 0.000 1.119 39 T CB -0.436 68.705 68.868 0.455 0.000 0.900 39 T HN 0.455 nan 8.240 nan 0.000 0.503 40 K N 1.389 122.032 120.400 0.405 0.000 2.362 40 K HA -0.041 4.279 4.320 -0.001 0.000 0.200 40 K C 2.525 179.212 176.600 0.146 0.000 1.046 40 K CA 1.454 57.866 56.287 0.208 0.000 0.952 40 K CB -0.413 32.099 32.500 0.020 0.000 0.753 40 K HN 0.675 nan 8.250 nan 0.000 0.466 41 T N -1.732 112.857 114.554 0.059 0.000 2.977 41 T HA -0.152 4.197 4.350 -0.001 0.000 0.271 41 T C 1.425 175.945 174.700 -0.300 0.000 1.105 41 T CA 0.896 62.901 62.100 -0.157 0.000 1.116 41 T CB -0.299 68.391 68.868 -0.298 0.000 0.878 41 T HN 0.194 nan 8.240 nan 0.000 0.509 42 Y N -0.192 120.118 120.300 0.017 0.000 2.482 42 Y HA 0.430 4.980 4.550 0.000 0.000 0.270 42 Y C 0.533 176.112 175.900 -0.536 0.000 1.152 42 Y CA -0.849 57.098 58.100 -0.255 0.000 1.292 42 Y CB 0.106 38.347 38.460 -0.364 0.000 1.070 42 Y HN 0.246 nan 8.280 nan 0.000 0.528 43 F N 0.465 120.407 119.950 -0.013 0.000 2.879 43 F HA 0.336 4.862 4.527 -0.001 0.000 0.354 43 F C -1.760 173.967 175.800 -0.121 0.000 1.291 43 F CA -1.922 55.940 58.000 -0.231 0.000 1.238 43 F CB 0.583 39.295 39.000 -0.480 0.000 1.005 43 F HN -0.100 nan 8.300 nan 0.000 0.508 44 P HA -0.144 nan 4.420 nan 0.000 0.233 44 P C 0.991 178.396 177.300 0.175 0.000 1.167 44 P CA 1.315 64.479 63.100 0.107 0.000 0.770 44 P CB -0.145 31.586 31.700 0.052 0.000 0.837 45 H N -2.479 116.622 119.070 0.052 0.000 2.539 45 H HA 0.249 4.804 4.556 -0.001 0.000 0.269 45 H C 0.196 175.721 175.328 0.327 0.000 0.980 45 H CA -0.727 55.402 56.048 0.134 0.000 1.152 45 H CB -1.063 28.763 29.762 0.106 0.000 1.407 45 H HN 0.122 nan 8.280 nan 0.000 0.564 46 F N 1.475 121.260 119.950 -0.276 0.000 2.432 46 F HA 0.173 4.699 4.527 -0.003 0.000 0.329 46 F C 0.483 176.207 175.800 -0.127 0.000 1.076 46 F CA -1.415 56.450 58.000 -0.226 0.000 1.018 46 F CB 1.512 40.371 39.000 -0.235 0.000 1.201 46 F HN -0.013 nan 8.300 nan 0.000 0.489 47 D N 3.370 123.779 120.400 0.016 0.000 2.338 47 D HA 0.122 4.761 4.640 -0.001 0.000 0.255 47 D C 0.222 176.510 176.300 -0.019 0.000 1.237 47 D CA 0.246 54.235 54.000 -0.017 0.000 0.883 47 D CB 0.708 41.479 40.800 -0.049 0.000 1.087 47 D HN 0.432 nan 8.370 nan 0.000 0.485 48 L N 2.770 123.972 121.223 -0.036 0.000 2.653 48 L HA 0.097 4.437 4.340 -0.001 0.000 0.231 48 L C 0.930 177.798 176.870 -0.003 0.000 1.153 48 L CA -0.326 54.469 54.840 -0.075 0.000 0.933 48 L CB -0.406 41.493 42.059 -0.266 0.000 1.175 48 L HN 0.304 nan 8.230 nan 0.000 0.473 49 S N -1.843 113.862 115.700 0.009 0.000 2.579 49 S HA 0.011 4.480 4.470 -0.001 0.000 0.275 49 S C 0.091 174.738 174.600 0.079 0.000 1.345 49 S CA -0.533 57.696 58.200 0.048 0.000 1.031 49 S CB 0.474 63.693 63.200 0.033 0.000 0.892 49 S HN 0.330 nan 8.310 nan 0.000 0.529 50 H N 0.935 120.020 119.070 0.027 0.000 3.125 50 H HA 0.358 4.913 4.556 -0.001 0.000 0.310 50 H C 1.543 176.886 175.328 0.025 0.000 0.980 50 H CA 1.517 57.586 56.048 0.035 0.000 1.422 50 H CB -0.469 29.310 29.762 0.028 0.000 1.432 50 H HN 1.193 nan 8.280 nan 0.000 0.577 51 G N 3.271 111.801 108.800 -0.449 0.000 2.176 51 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.253 51 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.253 51 G C 0.421 175.218 174.900 -0.171 0.000 0.979 51 G CA 0.411 45.267 45.100 -0.406 0.000 0.641 51 G HN 1.125 nan 8.290 nan 0.000 0.530 52 S N 0.009 115.643 115.700 -0.109 0.000 2.568 52 S HA 0.617 5.087 4.470 -0.001 0.000 0.282 52 S C 1.823 176.363 174.600 -0.101 0.000 1.338 52 S CA 0.599 58.745 58.200 -0.090 0.000 1.045 52 S CB 1.643 64.794 63.200 -0.080 0.000 0.873 52 S HN 1.772 nan 8.310 nan 0.000 0.516 53 A N 2.380 125.137 122.820 -0.105 0.000 1.972 53 A HA -0.107 4.212 4.320 -0.001 0.000 0.219 53 A C 2.316 179.814 177.584 -0.144 0.000 1.169 53 A CA 1.677 53.653 52.037 -0.101 0.000 0.635 53 A CB -0.943 18.004 19.000 -0.087 0.000 0.810 53 A HN 0.947 nan 8.150 nan 0.000 0.446 54 Q N -0.679 118.966 119.800 -0.258 0.000 2.084 54 Q HA -0.106 4.233 4.340 -0.001 0.000 0.202 54 Q C 2.125 177.928 176.000 -0.327 0.000 0.978 54 Q CA 1.717 57.211 55.803 -0.515 0.000 0.844 54 Q CB -0.283 27.818 28.738 -1.062 0.000 0.898 54 Q HN 0.492 nan 8.270 nan 0.000 0.426 55 V N 1.193 121.028 119.914 -0.131 0.000 2.358 55 V HA -0.250 3.869 4.120 -0.001 0.000 0.246 55 V C 2.012 178.167 176.094 0.103 0.000 1.047 55 V CA 1.686 64.054 62.300 0.113 0.000 1.035 55 V CB -0.419 31.491 31.823 0.144 0.000 0.658 55 V HN 0.299 nan 8.190 nan 0.000 0.452 56 K N 0.305 120.716 120.400 0.018 0.000 2.057 56 K HA -0.112 4.207 4.320 -0.001 0.000 0.207 56 K C 2.267 178.889 176.600 0.037 0.000 1.049 56 K CA 1.512 57.808 56.287 0.016 0.000 0.931 56 K CB -0.641 31.846 32.500 -0.023 0.000 0.714 56 K HN 0.554 nan 8.250 nan 0.000 0.440 57 G N 0.555 109.373 108.800 0.030 0.000 2.418 57 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.217 57 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.217 57 G C 1.342 176.327 174.900 0.142 0.000 1.158 57 G CA 1.123 46.260 45.100 0.060 0.000 0.771 57 G HN 0.344 nan 8.290 nan 0.000 0.545 58 H N 0.768 119.914 119.070 0.127 0.000 2.389 58 H HA 0.023 4.580 4.556 0.000 0.000 0.299 58 H C 2.684 178.121 175.328 0.181 0.000 1.081 58 H CA 1.791 57.983 56.048 0.241 0.000 1.345 58 H CB -0.552 29.487 29.762 0.462 0.000 1.393 58 H HN 0.228 nan 8.280 nan 0.000 0.520 59 G N 0.149 109.002 108.800 0.088 0.000 2.440 59 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.218 59 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.218 59 G C 1.776 176.679 174.900 0.006 0.000 1.154 59 G CA 1.034 46.147 45.100 0.020 0.000 0.767 59 G HN 0.420 nan 8.290 nan 0.000 0.552 60 K N 0.590 121.002 120.400 0.020 0.000 2.097 60 K HA 0.013 4.333 4.320 -0.001 0.000 0.205 60 K C 2.453 179.070 176.600 0.028 0.000 1.050 60 K CA 1.190 57.490 56.287 0.022 0.000 0.938 60 K CB -0.130 32.381 32.500 0.018 0.000 0.718 60 K HN 0.218 nan 8.250 nan 0.000 0.442 61 K N -0.092 120.316 120.400 0.013 0.000 2.057 61 K HA -0.103 4.216 4.320 -0.001 0.000 0.207 61 K C 1.972 178.574 176.600 0.003 0.000 1.049 61 K CA 1.493 57.795 56.287 0.024 0.000 0.931 61 K CB -0.139 32.395 32.500 0.057 0.000 0.714 61 K HN -0.012 nan 8.250 nan 0.000 0.440 62 V N 1.454 121.316 119.914 -0.086 0.000 2.343 62 V HA -0.253 3.867 4.120 -0.001 0.000 0.247 62 V C 2.384 178.533 176.094 0.092 0.000 1.051 62 V CA 2.044 64.330 62.300 -0.024 0.000 1.036 62 V CB -0.645 31.127 31.823 -0.086 0.000 0.654 62 V HN 0.354 nan 8.190 nan 0.000 0.451 63 A N -0.240 122.655 122.820 0.124 0.000 1.902 63 A HA -0.238 4.082 4.320 -0.001 0.000 0.217 63 A C 1.979 179.723 177.584 0.267 0.000 1.181 63 A CA 1.969 54.161 52.037 0.259 0.000 0.623 63 A CB -0.593 18.518 19.000 0.186 0.000 0.818 63 A HN 0.527 nan 8.150 nan 0.000 0.443 64 D N 0.058 120.554 120.400 0.160 0.000 2.144 64 D HA -0.024 4.615 4.640 -0.001 0.000 0.199 64 D C 2.189 178.578 176.300 0.148 0.000 0.984 64 D CA 1.403 55.494 54.000 0.152 0.000 0.834 64 D CB -0.366 40.495 40.800 0.101 0.000 0.955 64 D HN 0.420 nan 8.370 nan 0.000 0.465 65 A N 0.437 123.329 122.820 0.120 0.000 1.933 65 A HA -0.102 4.217 4.320 -0.001 0.000 0.218 65 A C 2.334 179.967 177.584 0.082 0.000 1.175 65 A CA 0.808 52.902 52.037 0.096 0.000 0.628 65 A CB -0.653 18.395 19.000 0.080 0.000 0.814 65 A HN 0.213 nan 8.150 nan 0.000 0.444 66 L N -0.884 120.392 121.223 0.088 0.000 2.093 66 L HA -0.139 4.201 4.340 -0.001 0.000 0.208 66 L C 2.761 179.563 176.870 -0.113 0.000 1.085 66 L CA 1.638 56.462 54.840 -0.026 0.000 0.755 66 L CB -0.906 41.093 42.059 -0.099 0.000 0.904 66 L HN 0.327 nan 8.230 nan 0.000 0.435 67 T N -0.488 114.155 114.554 0.147 0.000 2.720 67 T HA -0.210 4.139 4.350 -0.001 0.000 0.268 67 T C 1.736 176.504 174.700 0.113 0.000 1.037 67 T CA 1.769 64.009 62.100 0.233 0.000 1.144 67 T CB -0.348 68.757 68.868 0.395 0.000 0.864 67 T HN 0.270 nan 8.240 nan 0.000 0.444 68 N N 1.507 120.291 118.700 0.140 0.000 2.104 68 N HA -0.072 4.667 4.740 -0.001 0.000 0.190 68 N C 1.909 177.560 175.510 0.234 0.000 1.024 68 N CA 1.730 54.902 53.050 0.203 0.000 0.853 68 N CB -0.549 38.038 38.487 0.166 0.000 1.008 68 N HN 0.393 nan 8.380 nan 0.000 0.424 69 A N -0.049 122.853 122.820 0.137 0.000 1.898 69 A HA -0.036 4.283 4.320 -0.001 0.000 0.216 69 A C 2.486 180.165 177.584 0.158 0.000 1.181 69 A CA 1.546 53.678 52.037 0.160 0.000 0.620 69 A CB -0.811 18.263 19.000 0.123 0.000 0.819 69 A HN 0.166 nan 8.150 nan 0.000 0.442 70 V N -0.122 119.793 119.914 0.002 0.000 2.407 70 V HA -0.238 3.881 4.120 -0.001 0.000 0.248 70 V C 2.982 179.014 176.094 -0.103 0.000 1.055 70 V CA 1.886 64.073 62.300 -0.189 0.000 1.049 70 V CB -1.141 30.417 31.823 -0.441 0.000 0.662 70 V HN 0.601 nan 8.190 nan 0.000 0.455 71 A N -0.836 121.930 122.820 -0.090 0.000 2.014 71 A HA -0.146 4.173 4.320 -0.001 0.000 0.218 71 A C 1.465 178.818 177.584 -0.385 0.000 1.163 71 A CA 1.297 53.196 52.037 -0.229 0.000 0.652 71 A CB -0.524 18.304 19.000 -0.287 0.000 0.808 71 A HN 0.744 nan 8.150 nan 0.000 0.449 72 H N -1.807 117.273 119.070 0.017 0.000 2.502 72 H HA 0.319 4.874 4.556 -0.001 0.000 0.268 72 H C 1.002 176.346 175.328 0.027 0.000 1.177 72 H CA 0.139 56.199 56.048 0.019 0.000 0.961 72 H CB 0.629 30.403 29.762 0.020 0.000 1.737 72 H HN 0.136 nan 8.280 nan 0.000 0.569 73 V N 0.041 120.005 119.914 0.084 0.000 2.759 73 V HA -0.173 3.947 4.120 -0.001 0.000 0.256 73 V C 1.213 177.353 176.094 0.078 0.000 1.080 73 V CA 1.877 64.237 62.300 0.100 0.000 1.101 73 V CB 0.039 31.901 31.823 0.065 0.000 0.698 73 V HN 0.592 nan 8.190 nan 0.000 0.477 74 D N -0.081 120.356 120.400 0.061 0.000 2.324 74 D HA 0.046 4.686 4.640 -0.001 0.000 0.235 74 D C 0.094 176.425 176.300 0.052 0.000 1.095 74 D CA 0.534 54.562 54.000 0.047 0.000 0.871 74 D CB 0.286 41.106 40.800 0.034 0.000 0.906 74 D HN 0.482 nan 8.370 nan 0.000 0.522 75 D N -0.085 120.358 120.400 0.072 0.000 3.453 75 D HA 0.106 4.746 4.640 -0.001 0.000 0.312 75 D C 1.324 177.648 176.300 0.039 0.000 1.349 75 D CA -0.143 53.888 54.000 0.050 0.000 0.739 75 D CB 0.101 40.932 40.800 0.053 0.000 1.312 75 D HN -0.139 nan 8.370 nan 0.000 0.628 76 M N -0.121 119.498 119.600 0.033 0.000 2.117 76 M HA -0.017 4.462 4.480 -0.001 0.000 0.262 76 M C -0.832 175.453 176.300 -0.025 0.000 1.065 76 M CA 1.598 56.904 55.300 0.011 0.000 1.114 76 M CB -1.041 31.553 32.600 -0.010 0.000 1.361 76 M HN 0.089 nan 8.290 nan 0.000 0.408 77 P HA -0.144 nan 4.420 nan 0.000 0.216 77 P C 1.050 178.329 177.300 -0.034 0.000 1.153 77 P CA 1.279 64.356 63.100 -0.037 0.000 0.858 77 P CB -0.182 31.500 31.700 -0.031 0.000 0.789 78 N N -0.939 117.741 118.700 -0.033 0.000 2.142 78 N HA -0.084 4.656 4.740 -0.001 0.000 0.186 78 N C 1.652 177.118 175.510 -0.073 0.000 1.023 78 N CA 1.493 54.516 53.050 -0.044 0.000 0.852 78 N CB -0.677 37.786 38.487 -0.040 0.000 0.998 78 N HN -0.002 nan 8.380 nan 0.000 0.424 79 A N 0.409 123.169 122.820 -0.099 0.000 1.930 79 A HA 0.032 4.351 4.320 -0.001 0.000 0.217 79 A C 1.961 179.495 177.584 -0.083 0.000 1.175 79 A CA 0.781 52.718 52.037 -0.167 0.000 0.627 79 A CB -0.322 18.555 19.000 -0.205 0.000 0.815 79 A HN 0.265 nan 8.150 nan 0.000 0.443 80 L N -0.538 120.657 121.223 -0.047 0.000 2.653 80 L HA 0.095 4.434 4.340 -0.001 0.000 0.231 80 L C 2.224 179.088 176.870 -0.010 0.000 1.153 80 L CA 0.313 55.139 54.840 -0.023 0.000 0.933 80 L CB 0.016 42.051 42.059 -0.039 0.000 1.175 80 L HN 0.422 nan 8.230 nan 0.000 0.473 81 S N 1.062 116.753 115.700 -0.015 0.000 2.372 81 S HA -0.307 4.162 4.470 -0.001 0.000 0.227 81 S C 2.216 176.831 174.600 0.024 0.000 1.044 81 S CA 1.954 60.154 58.200 -0.000 0.000 1.050 81 S CB 0.073 63.271 63.200 -0.005 0.000 0.901 81 S HN 0.556 nan 8.310 nan 0.000 0.447 82 A N 0.698 123.537 122.820 0.031 0.000 1.902 82 A HA -0.005 4.314 4.320 -0.001 0.000 0.217 82 A C 2.107 179.740 177.584 0.081 0.000 1.181 82 A CA 1.528 53.596 52.037 0.052 0.000 0.623 82 A CB -0.739 18.290 19.000 0.047 0.000 0.818 82 A HN 0.518 nan 8.150 nan 0.000 0.443 83 L N 0.647 121.929 121.223 0.097 0.000 2.109 83 L HA -0.099 4.241 4.340 -0.001 0.000 0.207 83 L C 2.908 179.918 176.870 0.232 0.000 1.086 83 L CA 2.327 57.279 54.840 0.186 0.000 0.760 83 L CB -0.629 41.515 42.059 0.142 0.000 0.910 83 L HN 0.571 nan 8.230 nan 0.000 0.437 84 S N -1.885 113.871 115.700 0.092 0.000 2.383 84 S HA -0.153 4.316 4.470 -0.001 0.000 0.227 84 S C 1.732 176.340 174.600 0.015 0.000 1.026 84 S CA 0.998 59.230 58.200 0.053 0.000 0.981 84 S CB -0.514 62.678 63.200 -0.013 0.000 0.818 84 S HN 0.370 nan 8.310 nan 0.000 0.472 85 D N 1.671 122.073 120.400 0.004 0.000 2.097 85 D HA -0.036 4.603 4.640 -0.001 0.000 0.195 85 D C 1.900 178.157 176.300 -0.072 0.000 0.989 85 D CA 0.987 54.954 54.000 -0.055 0.000 0.827 85 D CB -0.588 40.279 40.800 0.111 0.000 0.966 85 D HN 0.355 nan 8.370 nan 0.000 0.456 86 L N 0.427 121.670 121.223 0.033 0.000 2.012 86 L HA -0.203 4.136 4.340 -0.001 0.000 0.210 86 L C 1.985 178.791 176.870 -0.107 0.000 1.073 86 L CA 1.993 56.825 54.840 -0.014 0.000 0.748 86 L CB -0.661 41.395 42.059 -0.005 0.000 0.891 86 L HN 0.074 nan 8.230 nan 0.000 0.431 87 H N -0.768 118.300 119.070 -0.004 0.000 2.389 87 H HA 0.066 4.622 4.556 -0.000 0.000 0.299 87 H C 2.151 177.346 175.328 -0.221 0.000 1.081 87 H CA 1.417 57.484 56.048 0.032 0.000 1.345 87 H CB -0.332 29.589 29.762 0.265 0.000 1.393 87 H HN 0.514 nan 8.280 nan 0.000 0.520 88 A N 0.213 122.866 122.820 -0.278 0.000 1.897 88 A HA -0.145 4.174 4.320 -0.001 0.000 0.215 88 A C 1.450 178.694 177.584 -0.567 0.000 1.181 88 A CA 1.579 53.165 52.037 -0.752 0.000 0.620 88 A CB -0.144 18.472 19.000 -0.639 0.000 0.821 88 A HN 0.441 nan 8.150 nan 0.000 0.443 89 H N -1.385 117.579 119.070 -0.176 0.000 2.639 89 H HA 0.245 4.801 4.556 -0.001 0.000 0.267 89 H C 1.507 176.765 175.328 -0.117 0.000 0.958 89 H CA 0.970 56.939 56.048 -0.130 0.000 1.221 89 H CB 0.315 30.032 29.762 -0.075 0.000 1.446 89 H HN 0.488 nan 8.280 nan 0.000 0.512 90 K N -0.000 120.388 120.400 -0.020 0.000 2.313 90 K HA 0.219 4.538 4.320 -0.001 0.000 0.215 90 K C 2.057 178.600 176.600 -0.096 0.000 1.109 90 K CA 0.013 56.270 56.287 -0.049 0.000 0.895 90 K CB 0.435 32.906 32.500 -0.048 0.000 1.234 90 K HN -0.035 nan 8.250 nan 0.000 0.463 91 L N 0.857 121.994 121.223 -0.143 0.000 2.072 91 L HA 0.020 4.360 4.340 -0.001 0.000 0.205 91 L C 0.442 177.270 176.870 -0.070 0.000 1.079 91 L CA 0.704 55.457 54.840 -0.145 0.000 0.752 91 L CB -0.325 41.580 42.059 -0.257 0.000 0.906 91 L HN 0.252 nan 8.230 nan 0.000 0.436 92 R N -0.438 119.999 120.500 -0.104 0.000 3.336 92 R HA -0.127 4.212 4.340 -0.001 0.000 0.260 92 R C -0.654 175.712 176.300 0.111 0.000 1.032 92 R CA -0.194 55.842 56.100 -0.106 0.000 0.693 92 R CB -2.121 28.131 30.300 -0.080 0.000 1.134 92 R HN 0.091 nan 8.270 nan 0.000 0.433 93 V N 1.324 121.321 119.914 0.139 0.000 2.521 93 V HA -0.009 4.110 4.120 -0.001 0.000 0.286 93 V C 1.212 177.447 176.094 0.235 0.000 1.034 93 V CA -0.049 62.200 62.300 -0.086 0.000 1.045 93 V CB 1.155 32.783 31.823 -0.326 0.000 0.974 93 V HN 0.207 nan 8.190 nan 0.000 0.480 94 D N 6.759 127.287 120.400 0.213 0.000 2.488 94 D HA 0.025 4.664 4.640 -0.001 0.000 0.238 94 D C -1.554 174.869 176.300 0.205 0.000 1.138 94 D CA -1.139 53.017 54.000 0.259 0.000 0.873 94 D CB 1.845 42.789 40.800 0.241 0.000 1.183 94 D HN 0.263 nan 8.370 nan 0.000 0.458 95 P HA -0.171 nan 4.420 nan 0.000 0.218 95 P C 1.498 178.896 177.300 0.163 0.000 1.146 95 P CA 0.393 63.556 63.100 0.104 0.000 0.813 95 P CB 0.211 31.828 31.700 -0.139 0.000 0.778 96 V N 0.073 120.037 119.914 0.084 0.000 2.568 96 V HA -0.238 3.881 4.120 -0.001 0.000 0.253 96 V C 1.817 177.919 176.094 0.014 0.000 1.072 96 V CA 1.917 64.240 62.300 0.038 0.000 1.084 96 V CB -1.013 30.824 31.823 0.024 0.000 0.676 96 V HN 0.162 nan 8.190 nan 0.000 0.469 97 N N -0.387 118.314 118.700 0.000 0.000 2.381 97 N HA -0.112 4.628 4.740 -0.001 0.000 0.182 97 N C 1.627 177.018 175.510 -0.198 0.000 1.025 97 N CA 1.553 54.527 53.050 -0.126 0.000 0.888 97 N CB -0.286 38.071 38.487 -0.216 0.000 0.965 97 N HN 0.563 nan 8.380 nan 0.000 0.438 98 F N 1.925 121.811 119.950 -0.106 0.000 2.234 98 F HA -0.046 4.481 4.527 -0.001 0.000 0.299 98 F C 2.288 178.029 175.800 -0.098 0.000 1.087 98 F CA 0.938 58.873 58.000 -0.109 0.000 1.340 98 F CB -0.032 38.878 39.000 -0.150 0.000 1.031 98 F HN -0.065 nan 8.300 nan 0.000 0.500 99 K N 0.267 120.699 120.400 0.053 0.000 2.147 99 K HA -0.118 4.202 4.320 -0.001 0.000 0.205 99 K C 1.947 178.508 176.600 -0.066 0.000 1.049 99 K CA 1.182 57.462 56.287 -0.011 0.000 0.936 99 K CB -0.353 32.118 32.500 -0.047 0.000 0.722 99 K HN 0.323 nan 8.250 nan 0.000 0.446 100 L N 0.426 121.544 121.223 -0.175 0.000 2.044 100 L HA -0.142 4.197 4.340 -0.001 0.000 0.205 100 L C 2.404 179.230 176.870 -0.072 0.000 1.075 100 L CA 0.450 55.090 54.840 -0.334 0.000 0.747 100 L CB -0.451 41.273 42.059 -0.557 0.000 0.903 100 L HN 0.127 nan 8.230 nan 0.000 0.435 101 L N -0.385 120.803 121.223 -0.059 0.000 2.083 101 L HA -0.141 4.199 4.340 -0.001 0.000 0.209 101 L C 2.583 179.474 176.870 0.036 0.000 1.083 101 L CA 1.664 56.494 54.840 -0.015 0.000 0.752 101 L CB -0.536 41.486 42.059 -0.063 0.000 0.899 101 L HN 0.078 nan 8.230 nan 0.000 0.433 102 S N -1.238 114.493 115.700 0.052 0.000 2.359 102 S HA -0.288 4.181 4.470 -0.001 0.000 0.224 102 S C 1.949 176.624 174.600 0.124 0.000 1.035 102 S CA 1.511 59.761 58.200 0.083 0.000 1.018 102 S CB -0.644 62.602 63.200 0.076 0.000 0.876 102 S HN 0.766 nan 8.310 nan 0.000 0.448 103 H N 0.525 119.625 119.070 0.050 0.000 2.352 103 H HA -0.076 4.479 4.556 -0.001 0.000 0.299 103 H C 2.066 177.456 175.328 0.102 0.000 1.097 103 H CA 1.790 57.892 56.048 0.091 0.000 1.311 103 H CB -0.706 29.112 29.762 0.093 0.000 1.377 103 H HN 0.379 nan 8.280 nan 0.000 0.504 104 C N -0.078 119.220 119.300 -0.004 0.000 2.446 104 C HA 0.011 4.471 4.460 -0.001 0.000 0.279 104 C C 2.912 177.859 174.990 -0.073 0.000 1.366 104 C CA 0.560 59.534 59.018 -0.074 0.000 1.763 104 C CB -1.063 26.706 27.740 0.048 0.000 1.929 104 C HN 0.548 nan 8.230 nan 0.000 0.509 105 L N 0.073 121.295 121.223 -0.002 0.000 2.056 105 L HA -0.131 4.209 4.340 -0.001 0.000 0.207 105 L C 2.558 179.443 176.870 0.024 0.000 1.078 105 L CA 1.302 56.172 54.840 0.051 0.000 0.749 105 L CB -0.489 41.649 42.059 0.131 0.000 0.901 105 L HN 0.356 nan 8.230 nan 0.000 0.433 106 L N -1.038 120.191 121.223 0.010 0.000 2.046 106 L HA -0.208 4.131 4.340 -0.001 0.000 0.208 106 L C 2.512 179.240 176.870 -0.236 0.000 1.077 106 L CA 0.931 55.764 54.840 -0.011 0.000 0.747 106 L CB -0.438 41.672 42.059 0.085 0.000 0.896 106 L HN 0.084 nan 8.230 nan 0.000 0.432 107 V N -0.626 119.109 119.914 -0.298 0.000 2.407 107 V HA -0.288 3.832 4.120 -0.001 0.000 0.248 107 V C 2.519 178.425 176.094 -0.313 0.000 1.055 107 V CA 2.298 64.393 62.300 -0.341 0.000 1.049 107 V CB -0.744 30.876 31.823 -0.337 0.000 0.662 107 V HN 0.487 nan 8.190 nan 0.000 0.455 108 T N 0.366 114.789 114.554 -0.219 0.000 2.777 108 T HA -0.091 4.258 4.350 -0.001 0.000 0.266 108 T C 1.883 176.437 174.700 -0.244 0.000 1.040 108 T CA 1.423 63.416 62.100 -0.179 0.000 1.141 108 T CB -0.259 68.551 68.868 -0.097 0.000 0.868 108 T HN 0.303 nan 8.240 nan 0.000 0.444 109 L N 0.795 121.876 121.223 -0.236 0.000 2.046 109 L HA -0.082 4.258 4.340 -0.001 0.000 0.208 109 L C 3.085 179.673 176.870 -0.470 0.000 1.077 109 L CA 1.206 55.904 54.840 -0.237 0.000 0.747 109 L CB -0.739 41.309 42.059 -0.018 0.000 0.896 109 L HN 0.239 nan 8.230 nan 0.000 0.432 110 A N 0.191 122.483 122.820 -0.882 0.000 1.908 110 A HA -0.202 4.117 4.320 -0.001 0.000 0.218 110 A C 2.461 179.712 177.584 -0.555 0.000 1.181 110 A CA 1.876 53.213 52.037 -1.167 0.000 0.627 110 A CB -0.677 17.561 19.000 -1.269 0.000 0.818 110 A HN 0.419 nan 8.150 nan 0.000 0.445 111 A N -2.344 120.195 122.820 -0.468 0.000 2.119 111 A HA -0.065 4.255 4.320 -0.001 0.000 0.217 111 A C 1.865 179.128 177.584 -0.536 0.000 1.153 111 A CA 1.300 53.068 52.037 -0.450 0.000 0.692 111 A CB -0.539 18.174 19.000 -0.479 0.000 0.799 111 A HN 0.669 nan 8.150 nan 0.000 0.458 112 H N -1.721 117.127 119.070 -0.369 0.000 2.874 112 H HA 0.331 4.886 4.556 -0.001 0.000 0.264 112 H C -0.123 175.093 175.328 -0.187 0.000 1.007 112 H CA 0.225 56.075 56.048 -0.330 0.000 1.207 112 H CB 0.511 29.877 29.762 -0.661 0.000 1.487 112 H HN 0.296 nan 8.280 nan 0.000 0.505 113 L N 3.028 124.214 121.223 -0.061 0.000 2.784 113 L HA 0.195 4.534 4.340 -0.001 0.000 0.241 113 L C -1.606 175.284 176.870 0.033 0.000 1.352 113 L CA -1.296 53.555 54.840 0.018 0.000 0.911 113 L CB 1.240 43.345 42.059 0.076 0.000 1.227 113 L HN -0.052 nan 8.230 nan 0.000 0.501 114 P HA -0.203 nan 4.420 nan 0.000 0.215 114 P C 1.443 178.780 177.300 0.063 0.000 1.153 114 P CA 1.428 64.539 63.100 0.019 0.000 0.853 114 P CB 0.479 32.173 31.700 -0.010 0.000 0.788 115 A N -0.148 122.705 122.820 0.054 0.000 1.968 115 A HA -0.132 4.188 4.320 -0.001 0.000 0.217 115 A C 1.999 179.630 177.584 0.077 0.000 1.169 115 A CA 1.472 53.542 52.037 0.056 0.000 0.638 115 A CB -0.866 18.158 19.000 0.041 0.000 0.812 115 A HN 0.127 nan 8.150 nan 0.000 0.446 116 E N -1.523 118.739 120.200 0.103 0.000 2.340 116 E HA 0.133 4.483 4.350 -0.001 0.000 0.194 116 E C 0.227 176.923 176.600 0.161 0.000 0.996 116 E CA -0.023 56.446 56.400 0.115 0.000 0.869 116 E CB -0.094 29.677 29.700 0.119 0.000 0.835 116 E HN 0.503 nan 8.360 nan 0.000 0.493 117 F N 2.848 122.813 119.950 0.025 0.000 2.666 117 F HA 0.103 4.630 4.527 -0.001 0.000 0.362 117 F C 0.384 176.214 175.800 0.051 0.000 1.190 117 F CA -0.425 57.593 58.000 0.029 0.000 1.328 117 F CB -0.667 38.325 39.000 -0.012 0.000 1.682 117 F HN -0.183 nan 8.300 nan 0.000 0.623 118 T N 0.312 114.835 114.554 -0.051 0.000 2.788 118 T HA 0.251 4.600 4.350 -0.001 0.000 0.287 118 T C -1.539 173.074 174.700 -0.145 0.000 1.007 118 T CA -1.555 60.510 62.100 -0.057 0.000 1.005 118 T CB 1.166 70.019 68.868 -0.025 0.000 1.012 118 T HN 0.074 nan 8.240 nan 0.000 0.530 119 P HA -0.051 nan 4.420 nan 0.000 0.215 119 P C 1.682 178.908 177.300 -0.123 0.000 1.153 119 P CA 1.609 64.650 63.100 -0.098 0.000 0.853 119 P CB -0.338 31.327 31.700 -0.058 0.000 0.788 120 A N -0.819 121.949 122.820 -0.086 0.000 1.933 120 A HA -0.141 4.179 4.320 -0.001 0.000 0.218 120 A C 2.321 179.863 177.584 -0.071 0.000 1.175 120 A CA 1.709 53.705 52.037 -0.069 0.000 0.628 120 A CB -1.619 17.355 19.000 -0.042 0.000 0.814 120 A HN 0.041 nan 8.150 nan 0.000 0.444 121 V N -0.599 119.261 119.914 -0.091 0.000 2.453 121 V HA -0.253 3.866 4.120 -0.001 0.000 0.247 121 V C 2.380 178.404 176.094 -0.116 0.000 1.048 121 V CA 2.098 64.352 62.300 -0.077 0.000 1.049 121 V CB -1.020 30.771 31.823 -0.053 0.000 0.672 121 V HN 0.860 nan 8.190 nan 0.000 0.457 122 H N 0.405 119.186 119.070 -0.482 0.000 2.319 122 H HA -0.208 4.348 4.556 -0.001 0.000 0.299 122 H C 2.263 177.491 175.328 -0.166 0.000 1.092 122 H CA 1.523 57.242 56.048 -0.549 0.000 1.302 122 H CB 0.094 29.369 29.762 -0.812 0.000 1.373 122 H HN 0.412 nan 8.280 nan 0.000 0.497 123 A N 0.181 122.958 122.820 -0.072 0.000 1.883 123 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 123 A C 2.607 180.204 177.584 0.021 0.000 1.186 123 A CA 1.909 53.906 52.037 -0.066 0.000 0.624 123 A CB -0.828 18.115 19.000 -0.096 0.000 0.822 123 A HN 0.508 nan 8.150 nan 0.000 0.444 124 S N -0.320 115.394 115.700 0.022 0.000 2.383 124 S HA -0.047 4.422 4.470 -0.001 0.000 0.227 124 S C 1.808 176.480 174.600 0.120 0.000 1.026 124 S CA 1.309 59.540 58.200 0.052 0.000 0.981 124 S CB -0.403 62.810 63.200 0.022 0.000 0.818 124 S HN 0.493 nan 8.310 nan 0.000 0.472 125 L N 1.053 122.362 121.223 0.144 0.000 2.093 125 L HA -0.138 4.201 4.340 -0.001 0.000 0.208 125 L C 2.358 179.388 176.870 0.266 0.000 1.085 125 L CA 1.307 56.291 54.840 0.239 0.000 0.755 125 L CB -0.491 41.734 42.059 0.276 0.000 0.904 125 L HN 0.243 nan 8.230 nan 0.000 0.435 126 D N 0.192 120.728 120.400 0.226 0.000 2.117 126 D HA -0.193 4.447 4.640 -0.001 0.000 0.197 126 D C 2.167 178.539 176.300 0.120 0.000 0.987 126 D CA 1.362 55.475 54.000 0.188 0.000 0.829 126 D CB 0.169 41.083 40.800 0.190 0.000 0.961 126 D HN 0.094 nan 8.370 nan 0.000 0.460 127 K N -0.871 119.592 120.400 0.105 0.000 2.097 127 K HA -0.122 4.197 4.320 -0.001 0.000 0.206 127 K C 2.057 178.705 176.600 0.081 0.000 1.049 127 K CA 0.877 57.205 56.287 0.069 0.000 0.933 127 K CB -0.327 32.209 32.500 0.060 0.000 0.717 127 K HN 0.200 nan 8.250 nan 0.000 0.442 128 F N 1.854 121.799 119.950 -0.007 0.000 2.102 128 F HA -0.162 4.365 4.527 -0.001 0.000 0.298 128 F C 1.665 177.438 175.800 -0.044 0.000 1.105 128 F CA 1.359 59.338 58.000 -0.036 0.000 1.239 128 F CB -0.231 38.741 39.000 -0.046 0.000 0.991 128 F HN -0.119 nan 8.300 nan 0.000 0.474 129 L N -0.059 121.065 121.223 -0.164 0.000 2.141 129 L HA -0.120 4.219 4.340 -0.001 0.000 0.209 129 L C 2.788 179.534 176.870 -0.206 0.000 1.094 129 L CA 0.970 55.652 54.840 -0.264 0.000 0.763 129 L CB -1.180 40.867 42.059 -0.020 0.000 0.908 129 L HN 0.259 nan 8.230 nan 0.000 0.437 130 A N -0.544 122.206 122.820 -0.115 0.000 1.933 130 A HA -0.173 4.146 4.320 -0.001 0.000 0.218 130 A C 2.513 179.996 177.584 -0.168 0.000 1.175 130 A CA 2.011 53.983 52.037 -0.109 0.000 0.628 130 A CB -0.492 18.474 19.000 -0.057 0.000 0.814 130 A HN 0.367 nan 8.150 nan 0.000 0.444 131 S N -0.439 115.147 115.700 -0.190 0.000 2.368 131 S HA -0.108 4.361 4.470 -0.001 0.000 0.224 131 S C 1.876 176.310 174.600 -0.276 0.000 1.029 131 S CA 1.326 59.408 58.200 -0.198 0.000 0.988 131 S CB -0.420 62.691 63.200 -0.149 0.000 0.838 131 S HN 0.340 nan 8.310 nan 0.000 0.462 132 V N 1.854 121.515 119.914 -0.421 0.000 2.343 132 V HA -0.163 3.956 4.120 -0.001 0.000 0.247 132 V C 2.407 178.309 176.094 -0.320 0.000 1.051 132 V CA 1.860 63.921 62.300 -0.398 0.000 1.036 132 V CB -0.899 30.599 31.823 -0.542 0.000 0.654 132 V HN 0.428 nan 8.190 nan 0.000 0.451 133 S N -0.419 115.103 115.700 -0.298 0.000 2.368 133 S HA -0.207 4.262 4.470 -0.001 0.000 0.225 133 S C 2.085 176.390 174.600 -0.490 0.000 1.030 133 S CA 1.932 59.902 58.200 -0.384 0.000 0.999 133 S CB -0.436 62.634 63.200 -0.217 0.000 0.844 133 S HN 0.676 nan 8.310 nan 0.000 0.459 134 T N 2.135 116.489 114.554 -0.332 0.000 2.746 134 T HA -0.063 4.286 4.350 -0.001 0.000 0.267 134 T C 1.936 176.464 174.700 -0.287 0.000 1.039 134 T CA 1.253 63.177 62.100 -0.293 0.000 1.142 134 T CB -0.397 68.353 68.868 -0.197 0.000 0.866 134 T HN 0.195 nan 8.240 nan 0.000 0.444 135 V N 1.472 121.235 119.914 -0.252 0.000 2.358 135 V HA -0.078 4.042 4.120 -0.001 0.000 0.246 135 V C 2.431 178.387 176.094 -0.230 0.000 1.047 135 V CA 1.364 63.544 62.300 -0.200 0.000 1.035 135 V CB -0.636 31.091 31.823 -0.160 0.000 0.658 135 V HN 0.453 nan 8.190 nan 0.000 0.452 136 L N 0.691 121.715 121.223 -0.332 0.000 2.275 136 L HA -0.102 4.237 4.340 -0.001 0.000 0.215 136 L C 2.214 178.854 176.870 -0.384 0.000 1.119 136 L CA 1.808 56.434 54.840 -0.355 0.000 0.790 136 L CB -0.672 41.091 42.059 -0.494 0.000 0.919 136 L HN 0.596 nan 8.230 nan 0.000 0.443 137 T N -5.591 108.628 114.554 -0.560 0.000 3.092 137 T HA 0.042 4.391 4.350 -0.001 0.000 0.258 137 T C 1.701 176.208 174.700 -0.322 0.000 1.031 137 T CA 0.366 62.045 62.100 -0.701 0.000 0.925 137 T CB 0.169 68.402 68.868 -1.058 0.000 1.036 137 T HN 0.287 nan 8.240 nan 0.000 0.544 138 S N 2.022 117.613 115.700 -0.181 0.000 2.447 138 S HA 0.019 4.489 4.470 -0.001 0.000 0.233 138 S C 1.500 176.094 174.600 -0.009 0.000 1.006 138 S CA 0.299 58.440 58.200 -0.099 0.000 0.957 138 S CB -0.434 62.711 63.200 -0.091 0.000 0.773 138 S HN 0.571 nan 8.310 nan 0.000 0.507 139 K N -0.322 120.108 120.400 0.050 0.000 2.440 139 K HA 0.299 4.618 4.320 -0.001 0.000 0.206 139 K C 0.345 177.005 176.600 0.100 0.000 1.025 139 K CA -0.239 56.078 56.287 0.050 0.000 1.135 139 K CB 0.007 32.497 32.500 -0.017 0.000 0.856 139 K HN 0.420 nan 8.250 nan 0.000 0.502 140 Y N 1.927 122.177 120.300 -0.084 0.000 2.274 140 Y HA -0.197 4.353 4.550 -0.000 0.000 0.290 140 Y C 1.179 177.079 175.900 -0.000 0.000 1.145 140 Y CA 0.596 58.666 58.100 -0.050 0.000 1.203 140 Y CB 0.320 38.755 38.460 -0.043 0.000 0.984 140 Y HN 0.148 nan 8.280 nan 0.000 0.533 141 R N 0.000 120.591 120.500 0.151 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 141 R CA 0.000 56.157 56.100 0.095 0.000 0.921 141 R CB 0.000 30.352 30.300 0.087 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535