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 1y4p_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 0.000 176.099 176.094 0.008 0.000 1.182 1 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 1 V CB 0.000 31.820 31.823 -0.004 0.000 1.184 2 L N 4.197 125.433 121.223 0.021 0.000 2.418 2 L HA 0.440 4.787 4.340 0.012 0.000 0.274 2 L C 0.906 177.786 176.870 0.016 0.000 1.135 2 L CA 0.336 55.194 54.840 0.031 0.000 0.870 2 L CB 1.290 43.383 42.059 0.057 0.000 1.154 2 L HN 0.867 nan 8.230 nan 0.000 0.462 3 S N 3.247 118.953 115.700 0.010 0.000 2.645 3 S HA 0.392 4.869 4.470 0.012 0.000 0.266 3 S C -1.843 172.757 174.600 0.000 0.000 1.258 3 S CA -1.233 56.969 58.200 0.003 0.000 0.990 3 S CB 1.295 64.494 63.200 -0.001 0.000 0.967 3 S HN 0.354 nan 8.310 nan 0.000 0.556 4 P HA -0.093 nan 4.420 nan 0.000 0.214 4 P C 1.587 178.881 177.300 -0.010 0.000 1.163 4 P CA 2.207 65.303 63.100 -0.007 0.000 0.889 4 P CB -0.301 31.395 31.700 -0.007 0.000 0.790 5 A N -0.564 122.251 122.820 -0.009 0.000 1.969 5 A HA -0.204 4.123 4.320 0.012 0.000 0.218 5 A C 1.973 179.550 177.584 -0.012 0.000 1.169 5 A CA 1.860 53.891 52.037 -0.011 0.000 0.635 5 A CB -1.290 17.704 19.000 -0.010 0.000 0.810 5 A HN 0.103 nan 8.150 nan 0.000 0.445 6 D N 0.156 120.551 120.400 -0.008 0.000 2.084 6 D HA -0.136 4.511 4.640 0.012 0.000 0.194 6 D C 1.896 178.180 176.300 -0.026 0.000 0.990 6 D CA 1.497 55.493 54.000 -0.006 0.000 0.826 6 D CB -0.297 40.511 40.800 0.013 0.000 0.971 6 D HN 0.492 nan 8.370 nan 0.000 0.453 7 K N 0.102 120.486 120.400 -0.027 0.000 2.103 7 K HA -0.083 4.244 4.320 0.012 0.000 0.207 7 K C 2.196 178.760 176.600 -0.059 0.000 1.048 7 K CA 1.212 57.467 56.287 -0.054 0.000 0.930 7 K CB -0.209 32.271 32.500 -0.033 0.000 0.716 7 K HN 0.041 nan 8.250 nan 0.000 0.444 8 T N 1.312 115.845 114.554 -0.035 0.000 2.777 8 T HA -0.081 4.276 4.350 0.012 0.000 0.266 8 T C 1.588 176.275 174.700 -0.023 0.000 1.040 8 T CA 1.181 63.266 62.100 -0.025 0.000 1.141 8 T CB -0.200 68.659 68.868 -0.015 0.000 0.868 8 T HN 0.195 nan 8.240 nan 0.000 0.444 9 N N 0.899 119.585 118.700 -0.024 0.000 2.084 9 N HA -0.055 4.692 4.740 0.012 0.000 0.190 9 N C 1.988 177.487 175.510 -0.018 0.000 1.030 9 N CA 0.802 53.844 53.050 -0.014 0.000 0.849 9 N CB -0.712 37.768 38.487 -0.013 0.000 1.012 9 N HN 0.194 nan 8.380 nan 0.000 0.423 10 V N 1.741 121.612 119.914 -0.072 0.000 2.295 10 V HA -0.192 3.935 4.120 0.012 0.000 0.246 10 V C 2.224 178.268 176.094 -0.083 0.000 1.049 10 V CA 1.459 63.669 62.300 -0.149 0.000 1.024 10 V CB -0.373 31.189 31.823 -0.436 0.000 0.648 10 V HN 0.299 nan 8.190 nan 0.000 0.447 11 K N 0.143 120.496 120.400 -0.077 0.000 2.063 11 K HA -0.178 4.149 4.320 0.012 0.000 0.208 11 K C 2.292 178.924 176.600 0.053 0.000 1.048 11 K CA 1.584 57.865 56.287 -0.009 0.000 0.928 11 K CB -0.402 32.085 32.500 -0.022 0.000 0.713 11 K HN 0.494 nan 8.250 nan 0.000 0.442 12 A N 1.401 124.243 122.820 0.036 0.000 1.873 12 A HA -0.071 4.256 4.320 0.012 0.000 0.215 12 A C 2.378 180.006 177.584 0.074 0.000 1.186 12 A CA 1.720 53.785 52.037 0.046 0.000 0.616 12 A CB -0.701 18.316 19.000 0.029 0.000 0.823 12 A HN 0.325 nan 8.150 nan 0.000 0.442 13 A N -1.464 121.415 122.820 0.097 0.000 1.877 13 A HA -0.208 4.119 4.320 0.012 0.000 0.216 13 A C 2.172 179.862 177.584 0.175 0.000 1.186 13 A CA 1.391 53.512 52.037 0.139 0.000 0.620 13 A CB -0.994 18.110 19.000 0.172 0.000 0.822 13 A HN 0.817 nan 8.150 nan 0.000 0.443 14 W N 0.687 121.990 121.300 0.005 0.000 2.374 14 W HA -0.141 4.527 4.660 0.013 0.000 0.288 14 W C 2.161 178.688 176.519 0.012 0.000 1.218 14 W CA 1.353 58.706 57.345 0.013 0.000 1.245 14 W CB -0.379 29.061 29.460 -0.033 0.000 1.126 14 W HN 0.423 nan 8.180 nan 0.000 0.545 15 G N 0.936 109.803 108.800 0.113 0.000 2.476 15 G HA2 -0.308 3.659 3.960 0.012 0.000 0.218 15 G HA3 -0.308 3.659 3.960 0.012 0.000 0.218 15 G C 1.585 176.454 174.900 -0.053 0.000 1.164 15 G CA 0.925 46.040 45.100 0.024 0.000 0.768 15 G HN 0.094 nan 8.290 nan 0.000 0.560 16 K N 0.195 120.576 120.400 -0.031 0.000 2.288 16 K HA 0.077 4.404 4.320 0.012 0.000 0.201 16 K C 2.581 179.133 176.600 -0.079 0.000 1.048 16 K CA 0.337 56.607 56.287 -0.029 0.000 0.956 16 K CB -0.372 32.143 32.500 0.025 0.000 0.746 16 K HN 0.288 nan 8.250 nan 0.000 0.461 17 V N 0.786 120.581 119.914 -0.198 0.000 2.255 17 V HA -0.225 3.902 4.120 0.012 0.000 0.247 17 V C 1.847 177.700 176.094 -0.401 0.000 1.051 17 V CA 1.984 64.074 62.300 -0.349 0.000 1.018 17 V CB -1.086 30.260 31.823 -0.795 0.000 0.641 17 V HN 0.625 nan 8.190 nan 0.000 0.445 18 G N 0.061 108.623 108.800 -0.397 0.000 2.660 18 G HA2 -0.383 3.584 3.960 0.012 0.000 0.321 18 G HA3 -0.383 3.584 3.960 0.012 0.000 0.321 18 G C 1.111 175.801 174.900 -0.349 0.000 1.246 18 G CA 0.786 45.704 45.100 -0.304 0.000 1.000 18 G HN 1.255 nan 8.290 nan 0.000 0.550 19 A N -0.968 121.616 122.820 -0.392 0.000 2.209 19 A HA 0.213 4.540 4.320 0.012 0.000 0.212 19 A C 1.697 178.991 177.584 -0.484 0.000 1.158 19 A CA 1.845 53.645 52.037 -0.396 0.000 0.742 19 A CB -0.424 18.346 19.000 -0.383 0.000 0.790 19 A HN 0.693 nan 8.150 nan 0.000 0.472 20 H N -0.863 117.929 119.070 -0.463 0.000 2.539 20 H HA 0.306 4.869 4.556 0.012 0.000 0.269 20 H C 2.225 177.005 175.328 -0.914 0.000 0.980 20 H CA 0.479 56.090 56.048 -0.729 0.000 1.152 20 H CB -0.246 28.907 29.762 -1.016 0.000 1.407 20 H HN 0.533 nan 8.280 nan 0.000 0.564 21 A N 0.996 123.490 122.820 -0.543 0.000 1.884 21 A HA -0.192 4.135 4.320 0.012 0.000 0.219 21 A C 2.793 180.284 177.584 -0.154 0.000 1.197 21 A CA 1.964 53.770 52.037 -0.385 0.000 0.637 21 A CB -1.223 17.658 19.000 -0.198 0.000 0.827 21 A HN 0.460 nan 8.150 nan 0.000 0.450 22 G N -0.802 107.933 108.800 -0.108 0.000 2.440 22 G HA2 -0.230 3.737 3.960 0.012 0.000 0.218 22 G HA3 -0.230 3.737 3.960 0.012 0.000 0.218 22 G C 1.431 176.325 174.900 -0.010 0.000 1.154 22 G CA 1.100 46.185 45.100 -0.026 0.000 0.767 22 G HN 0.686 nan 8.290 nan 0.000 0.552 23 E N -0.534 119.629 120.200 -0.062 0.000 2.077 23 E HA -0.118 4.239 4.350 0.012 0.000 0.193 23 E C 2.292 178.975 176.600 0.139 0.000 0.989 23 E CA 0.910 57.316 56.400 0.010 0.000 0.800 23 E CB -0.177 29.505 29.700 -0.030 0.000 0.746 23 E HN 0.491 nan 8.360 nan 0.000 0.452 24 Y N 0.310 120.551 120.300 -0.097 0.000 2.200 24 Y HA -0.031 4.526 4.550 0.012 0.000 0.290 24 Y C 2.569 178.470 175.900 0.002 0.000 1.137 24 Y CA 1.002 59.050 58.100 -0.086 0.000 1.163 24 Y CB -1.268 37.119 38.460 -0.123 0.000 0.988 24 Y HN 0.073 nan 8.280 nan 0.000 0.518 25 G N -0.241 108.677 108.800 0.196 0.000 2.440 25 G HA2 -0.218 3.749 3.960 0.012 0.000 0.218 25 G HA3 -0.218 3.749 3.960 0.012 0.000 0.218 25 G C 1.953 176.904 174.900 0.085 0.000 1.154 25 G CA 1.270 46.452 45.100 0.137 0.000 0.767 25 G HN 0.454 nan 8.290 nan 0.000 0.552 26 A N 0.492 123.367 122.820 0.091 0.000 1.930 26 A HA 0.026 4.353 4.320 0.012 0.000 0.217 26 A C 2.141 179.779 177.584 0.090 0.000 1.175 26 A CA 1.928 54.019 52.037 0.091 0.000 0.627 26 A CB -0.397 18.658 19.000 0.091 0.000 0.815 26 A HN 0.483 nan 8.150 nan 0.000 0.443 27 E N -0.023 120.237 120.200 0.100 0.000 2.077 27 E HA -0.120 4.237 4.350 0.012 0.000 0.193 27 E C 2.133 178.750 176.600 0.029 0.000 0.989 27 E CA 0.993 57.443 56.400 0.083 0.000 0.800 27 E CB -0.252 29.508 29.700 0.101 0.000 0.746 27 E HN 0.523 nan 8.360 nan 0.000 0.452 28 A N 1.078 123.911 122.820 0.021 0.000 1.940 28 A HA -0.163 4.164 4.320 0.012 0.000 0.219 28 A C 2.197 179.725 177.584 -0.092 0.000 1.176 28 A CA 1.150 53.175 52.037 -0.021 0.000 0.631 28 A CB -0.643 18.365 19.000 0.013 0.000 0.814 28 A HN 0.310 nan 8.150 nan 0.000 0.446 29 L N -0.996 120.158 121.223 -0.115 0.000 2.017 29 L HA -0.211 4.136 4.340 0.012 0.000 0.208 29 L C 2.687 179.332 176.870 -0.375 0.000 1.073 29 L CA 1.923 56.566 54.840 -0.328 0.000 0.745 29 L CB -0.494 41.469 42.059 -0.161 0.000 0.894 29 L HN 0.618 nan 8.230 nan 0.000 0.432 30 E N 0.339 120.513 120.200 -0.044 0.000 2.077 30 E HA -0.230 4.127 4.350 0.012 0.000 0.193 30 E C 2.347 178.957 176.600 0.018 0.000 0.989 30 E CA 1.044 57.498 56.400 0.090 0.000 0.800 30 E CB 0.107 29.887 29.700 0.135 0.000 0.746 30 E HN 0.325 nan 8.360 nan 0.000 0.452 31 R N 0.035 120.514 120.500 -0.034 0.000 2.073 31 R HA -0.143 4.204 4.340 0.012 0.000 0.234 31 R C 2.583 178.866 176.300 -0.028 0.000 1.134 31 R CA 1.841 57.916 56.100 -0.042 0.000 0.952 31 R CB -0.385 29.884 30.300 -0.051 0.000 0.850 31 R HN 0.343 nan 8.270 nan 0.000 0.433 32 M N 0.065 119.626 119.600 -0.066 0.000 2.080 32 M HA -0.193 4.294 4.480 0.012 0.000 0.260 32 M C 1.448 177.783 176.300 0.058 0.000 1.068 32 M CA 1.826 57.136 55.300 0.017 0.000 1.109 32 M CB -0.066 32.421 32.600 -0.188 0.000 1.342 32 M HN 0.026 nan 8.290 nan 0.000 0.405 33 F N 0.497 120.495 119.950 0.080 0.000 2.171 33 F HA -0.157 4.376 4.527 0.011 0.000 0.300 33 F C 2.129 177.947 175.800 0.029 0.000 1.090 33 F CA 1.200 59.233 58.000 0.056 0.000 1.293 33 F CB -0.985 38.024 39.000 0.014 0.000 1.013 33 F HN 0.171 nan 8.300 nan 0.000 0.486 34 L N -1.600 119.719 121.223 0.160 0.000 2.127 34 L HA -0.118 4.229 4.340 0.012 0.000 0.203 34 L C 2.401 179.230 176.870 -0.069 0.000 1.080 34 L CA 0.928 55.793 54.840 0.041 0.000 0.768 34 L CB -0.525 41.533 42.059 -0.002 0.000 0.924 34 L HN 0.002 nan 8.230 nan 0.000 0.444 35 S N -0.747 114.846 115.700 -0.177 0.000 2.414 35 S HA 0.032 4.509 4.470 0.012 0.000 0.227 35 S C 0.236 174.372 174.600 -0.773 0.000 1.022 35 S CA 0.803 58.679 58.200 -0.540 0.000 0.958 35 S CB 0.069 62.803 63.200 -0.777 0.000 0.797 35 S HN 0.182 nan 8.310 nan 0.000 0.493 36 F N 0.788 120.786 119.950 0.079 0.000 2.660 36 F HA 0.394 4.928 4.527 0.012 0.000 0.352 36 F C -2.302 173.578 175.800 0.133 0.000 1.257 36 F CA -2.420 55.634 58.000 0.090 0.000 1.200 36 F CB 1.122 40.169 39.000 0.078 0.000 1.473 36 F HN -0.049 nan 8.300 nan 0.000 0.561 37 P HA -0.150 nan 4.420 nan 0.000 0.221 37 P C 1.732 179.155 177.300 0.204 0.000 1.145 37 P CA 1.475 64.691 63.100 0.194 0.000 0.795 37 P CB -0.207 31.558 31.700 0.109 0.000 0.775 38 T N -3.383 111.297 114.554 0.210 0.000 2.929 38 T HA -0.149 4.208 4.350 0.012 0.000 0.271 38 T C 1.660 176.507 174.700 0.244 0.000 1.085 38 T CA 1.874 64.081 62.100 0.178 0.000 1.125 38 T CB -1.789 67.172 68.868 0.156 0.000 0.874 38 T HN 0.252 nan 8.240 nan 0.000 0.494 39 T N 0.041 114.801 114.554 0.344 0.000 3.007 39 T HA 0.046 4.403 4.350 0.012 0.000 0.270 39 T C 1.770 176.826 174.700 0.593 0.000 1.107 39 T CA 0.624 63.010 62.100 0.478 0.000 1.118 39 T CB -0.449 68.669 68.868 0.417 0.000 0.889 39 T HN 0.452 nan 8.240 nan 0.000 0.506 40 K N 1.341 121.984 120.400 0.405 0.000 2.283 40 K HA -0.053 4.274 4.320 0.012 0.000 0.202 40 K C 2.597 179.295 176.600 0.163 0.000 1.048 40 K CA 1.501 57.913 56.287 0.209 0.000 0.948 40 K CB -0.473 32.036 32.500 0.014 0.000 0.742 40 K HN 0.682 nan 8.250 nan 0.000 0.458 41 T N -1.601 113.002 114.554 0.082 0.000 2.946 41 T HA -0.175 4.182 4.350 0.012 0.000 0.271 41 T C 1.433 175.998 174.700 -0.224 0.000 1.104 41 T CA 1.007 63.037 62.100 -0.117 0.000 1.114 41 T CB -0.315 68.399 68.868 -0.257 0.000 0.867 41 T HN 0.195 nan 8.240 nan 0.000 0.513 42 Y N -0.138 120.178 120.300 0.027 0.000 2.482 42 Y HA 0.434 4.992 4.550 0.012 0.000 0.270 42 Y C 0.449 176.024 175.900 -0.542 0.000 1.152 42 Y CA -0.903 57.053 58.100 -0.241 0.000 1.292 42 Y CB 0.207 38.473 38.460 -0.324 0.000 1.070 42 Y HN 0.250 nan 8.280 nan 0.000 0.528 43 F N 0.185 120.108 119.950 -0.044 0.000 2.688 43 F HA 0.336 4.870 4.527 0.012 0.000 0.376 43 F C -1.791 173.925 175.800 -0.139 0.000 1.428 43 F CA -1.971 55.858 58.000 -0.284 0.000 1.156 43 F CB 0.618 39.267 39.000 -0.584 0.000 1.141 43 F HN -0.122 nan 8.300 nan 0.000 0.521 44 P HA -0.177 nan 4.420 nan 0.000 0.226 44 P C 1.084 178.512 177.300 0.213 0.000 1.153 44 P CA 1.482 64.660 63.100 0.130 0.000 0.777 44 P CB -0.132 31.612 31.700 0.072 0.000 0.794 45 H N -2.842 116.287 119.070 0.098 0.000 2.539 45 H HA 0.193 4.756 4.556 0.011 0.000 0.267 45 H C 0.102 175.630 175.328 0.334 0.000 0.982 45 H CA -0.653 55.497 56.048 0.170 0.000 1.146 45 H CB -0.922 28.936 29.762 0.160 0.000 1.382 45 H HN 0.009 nan 8.280 nan 0.000 0.577 46 F N 2.191 122.021 119.950 -0.201 0.000 2.397 46 F HA 0.222 4.756 4.527 0.010 0.000 0.331 46 F C 0.524 176.257 175.800 -0.111 0.000 1.090 46 F CA -1.769 56.113 58.000 -0.196 0.000 1.065 46 F CB 1.266 40.136 39.000 -0.217 0.000 1.184 46 F HN 0.003 nan 8.300 nan 0.000 0.499 47 D N 2.991 123.396 120.400 0.009 0.000 2.317 47 D HA 0.151 4.798 4.640 0.012 0.000 0.252 47 D C 0.260 176.552 176.300 -0.013 0.000 1.174 47 D CA 0.239 54.229 54.000 -0.016 0.000 0.866 47 D CB 0.636 41.404 40.800 -0.052 0.000 1.127 47 D HN 0.519 nan 8.370 nan 0.000 0.467 48 L N 2.523 123.730 121.223 -0.026 0.000 2.640 48 L HA 0.096 4.443 4.340 0.012 0.000 0.230 48 L C 0.877 177.744 176.870 -0.004 0.000 1.123 48 L CA -0.270 54.528 54.840 -0.070 0.000 0.900 48 L CB -0.114 41.818 42.059 -0.211 0.000 1.146 48 L HN 0.315 nan 8.230 nan 0.000 0.484 49 S N -1.512 114.196 115.700 0.013 0.000 2.572 49 S HA -0.027 4.450 4.470 0.012 0.000 0.267 49 S C 0.099 174.761 174.600 0.103 0.000 1.361 49 S CA -0.457 57.773 58.200 0.049 0.000 1.009 49 S CB 0.404 63.621 63.200 0.028 0.000 0.888 49 S HN 0.227 nan 8.310 nan 0.000 0.553 50 H N 0.582 119.662 119.070 0.017 0.000 2.964 50 H HA 0.377 4.940 4.556 0.011 0.000 0.328 50 H C 1.538 176.878 175.328 0.020 0.000 1.030 50 H CA 0.905 56.969 56.048 0.027 0.000 1.445 50 H CB -0.328 29.447 29.762 0.021 0.000 1.449 50 H HN 1.116 nan 8.280 nan 0.000 0.581 51 G N 3.485 112.121 108.800 -0.274 0.000 2.155 51 G HA2 -0.303 3.664 3.960 0.012 0.000 0.257 51 G HA3 -0.303 3.664 3.960 0.012 0.000 0.257 51 G C 0.478 175.303 174.900 -0.125 0.000 0.983 51 G CA 0.665 45.579 45.100 -0.309 0.000 0.676 51 G HN 1.044 nan 8.290 nan 0.000 0.528 52 S N -0.338 115.328 115.700 -0.057 0.000 2.573 52 S HA 0.615 5.092 4.470 0.012 0.000 0.277 52 S C 1.783 176.345 174.600 -0.064 0.000 1.346 52 S CA 0.591 58.757 58.200 -0.057 0.000 1.034 52 S CB 1.544 64.716 63.200 -0.046 0.000 0.879 52 S HN 1.722 nan 8.310 nan 0.000 0.528 53 A N 2.693 125.463 122.820 -0.083 0.000 2.066 53 A HA 0.000 4.327 4.320 0.012 0.000 0.218 53 A C 2.227 179.738 177.584 -0.123 0.000 1.157 53 A CA 1.167 53.156 52.037 -0.080 0.000 0.670 53 A CB -0.676 18.280 19.000 -0.072 0.000 0.804 53 A HN 0.947 nan 8.150 nan 0.000 0.453 54 Q N -0.543 119.117 119.800 -0.234 0.000 2.079 54 Q HA -0.088 4.259 4.340 0.012 0.000 0.200 54 Q C 2.059 177.904 176.000 -0.259 0.000 0.974 54 Q CA 1.588 57.104 55.803 -0.479 0.000 0.840 54 Q CB -0.261 27.841 28.738 -1.060 0.000 0.898 54 Q HN 0.488 nan 8.270 nan 0.000 0.430 55 V N 1.236 121.115 119.914 -0.058 0.000 2.358 55 V HA -0.254 3.873 4.120 0.012 0.000 0.246 55 V C 2.048 178.230 176.094 0.148 0.000 1.047 55 V CA 1.697 64.105 62.300 0.180 0.000 1.035 55 V CB -0.446 31.497 31.823 0.199 0.000 0.658 55 V HN 0.281 nan 8.190 nan 0.000 0.452 56 K N 0.321 120.759 120.400 0.063 0.000 2.032 56 K HA -0.144 4.183 4.320 0.012 0.000 0.209 56 K C 2.292 178.935 176.600 0.071 0.000 1.048 56 K CA 1.633 57.953 56.287 0.055 0.000 0.927 56 K CB -0.769 31.740 32.500 0.016 0.000 0.712 56 K HN 0.549 nan 8.250 nan 0.000 0.441 57 G N 0.465 109.299 108.800 0.058 0.000 2.446 57 G HA2 -0.315 3.652 3.960 0.012 0.000 0.217 57 G HA3 -0.315 3.652 3.960 0.012 0.000 0.217 57 G C 1.353 176.354 174.900 0.168 0.000 1.168 57 G CA 1.380 46.528 45.100 0.081 0.000 0.771 57 G HN 0.366 nan 8.290 nan 0.000 0.551 58 H N 0.853 120.007 119.070 0.139 0.000 2.389 58 H HA 0.042 4.604 4.556 0.010 0.000 0.299 58 H C 2.653 178.094 175.328 0.188 0.000 1.081 58 H CA 1.612 57.804 56.048 0.241 0.000 1.345 58 H CB -0.593 29.441 29.762 0.454 0.000 1.393 58 H HN 0.223 nan 8.280 nan 0.000 0.520 59 G N 0.594 109.442 108.800 0.081 0.000 2.442 59 G HA2 -0.312 3.655 3.960 0.012 0.000 0.219 59 G HA3 -0.312 3.655 3.960 0.012 0.000 0.219 59 G C 1.739 176.654 174.900 0.025 0.000 1.141 59 G CA 0.806 45.919 45.100 0.023 0.000 0.763 59 G HN 0.424 nan 8.290 nan 0.000 0.554 60 K N 0.488 120.915 120.400 0.046 0.000 2.057 60 K HA -0.053 4.274 4.320 0.012 0.000 0.206 60 K C 2.495 179.129 176.600 0.056 0.000 1.050 60 K CA 1.257 57.575 56.287 0.051 0.000 0.935 60 K CB -0.193 32.337 32.500 0.050 0.000 0.715 60 K HN 0.199 nan 8.250 nan 0.000 0.439 61 K N 0.238 120.668 120.400 0.051 0.000 2.032 61 K HA -0.130 4.197 4.320 0.012 0.000 0.209 61 K C 2.056 178.677 176.600 0.035 0.000 1.048 61 K CA 1.624 57.949 56.287 0.063 0.000 0.927 61 K CB -0.123 32.450 32.500 0.121 0.000 0.712 61 K HN -0.033 nan 8.250 nan 0.000 0.441 62 V N 1.118 121.002 119.914 -0.051 0.000 2.261 62 V HA -0.282 3.845 4.120 0.012 0.000 0.246 62 V C 2.297 178.434 176.094 0.072 0.000 1.047 62 V CA 2.109 64.394 62.300 -0.024 0.000 1.015 62 V CB -0.749 31.015 31.823 -0.099 0.000 0.642 62 V HN 0.413 nan 8.190 nan 0.000 0.446 63 A N -0.173 122.719 122.820 0.121 0.000 1.940 63 A HA -0.269 4.058 4.320 0.012 0.000 0.219 63 A C 1.955 179.700 177.584 0.267 0.000 1.176 63 A CA 2.169 54.365 52.037 0.265 0.000 0.631 63 A CB -0.624 18.514 19.000 0.230 0.000 0.814 63 A HN 0.558 nan 8.150 nan 0.000 0.446 64 D N -0.181 120.316 120.400 0.161 0.000 2.149 64 D HA 0.039 4.686 4.640 0.012 0.000 0.201 64 D C 2.174 178.539 176.300 0.108 0.000 0.972 64 D CA 1.342 55.428 54.000 0.143 0.000 0.835 64 D CB -0.364 40.496 40.800 0.100 0.000 0.966 64 D HN 0.421 nan 8.370 nan 0.000 0.476 65 A N 0.365 123.232 122.820 0.078 0.000 1.969 65 A HA -0.066 4.261 4.320 0.012 0.000 0.218 65 A C 2.279 179.868 177.584 0.008 0.000 1.169 65 A CA 0.690 52.751 52.037 0.041 0.000 0.635 65 A CB -0.569 18.456 19.000 0.042 0.000 0.810 65 A HN 0.198 nan 8.150 nan 0.000 0.445 66 L N -0.905 120.315 121.223 -0.005 0.000 2.109 66 L HA -0.126 4.221 4.340 0.012 0.000 0.207 66 L C 2.751 179.485 176.870 -0.227 0.000 1.086 66 L CA 1.637 56.391 54.840 -0.143 0.000 0.760 66 L CB -0.819 41.075 42.059 -0.275 0.000 0.910 66 L HN 0.331 nan 8.230 nan 0.000 0.437 67 T N -0.604 113.940 114.554 -0.017 0.000 2.720 67 T HA -0.208 4.149 4.350 0.012 0.000 0.268 67 T C 1.693 176.428 174.700 0.059 0.000 1.037 67 T CA 1.795 63.955 62.100 0.099 0.000 1.144 67 T CB -0.337 68.743 68.868 0.354 0.000 0.864 67 T HN 0.247 nan 8.240 nan 0.000 0.444 68 N N 1.203 119.946 118.700 0.072 0.000 2.223 68 N HA -0.009 4.738 4.740 0.012 0.000 0.185 68 N C 1.793 177.365 175.510 0.103 0.000 1.016 68 N CA 1.249 54.349 53.050 0.084 0.000 0.863 68 N CB -0.357 38.133 38.487 0.005 0.000 0.983 68 N HN 0.393 nan 8.380 nan 0.000 0.429 69 A N -0.411 122.447 122.820 0.063 0.000 1.929 69 A HA 0.011 4.338 4.320 0.012 0.000 0.216 69 A C 2.359 180.047 177.584 0.174 0.000 1.176 69 A CA 1.142 53.254 52.037 0.125 0.000 0.628 69 A CB -0.631 18.430 19.000 0.103 0.000 0.816 69 A HN 0.146 nan 8.150 nan 0.000 0.444 70 V N -0.014 119.922 119.914 0.036 0.000 2.295 70 V HA -0.235 3.892 4.120 0.012 0.000 0.246 70 V C 3.041 179.123 176.094 -0.021 0.000 1.049 70 V CA 1.906 64.126 62.300 -0.134 0.000 1.024 70 V CB -1.176 30.464 31.823 -0.305 0.000 0.648 70 V HN 0.584 nan 8.190 nan 0.000 0.447 71 A N -0.878 121.977 122.820 0.059 0.000 2.019 71 A HA -0.209 4.118 4.320 0.012 0.000 0.219 71 A C 1.631 179.198 177.584 -0.030 0.000 1.164 71 A CA 1.728 53.797 52.037 0.053 0.000 0.644 71 A CB -0.598 18.483 19.000 0.134 0.000 0.805 71 A HN 0.736 nan 8.150 nan 0.000 0.449 72 H N -1.916 117.162 119.070 0.012 0.000 2.472 72 H HA 0.309 4.873 4.556 0.014 0.000 0.287 72 H C 1.267 176.611 175.328 0.027 0.000 1.112 72 H CA 0.083 56.142 56.048 0.018 0.000 1.021 72 H CB 0.244 30.017 29.762 0.019 0.000 1.635 72 H HN 0.135 nan 8.280 nan 0.000 0.559 73 V N 0.320 120.287 119.914 0.088 0.000 2.439 73 V HA -0.275 3.852 4.120 0.012 0.000 0.253 73 V C 1.199 177.334 176.094 0.069 0.000 1.074 73 V CA 2.225 64.579 62.300 0.090 0.000 1.076 73 V CB 0.044 31.880 31.823 0.022 0.000 0.664 73 V HN 0.534 nan 8.190 nan 0.000 0.461 74 D N -0.745 119.678 120.400 0.037 0.000 2.363 74 D HA 0.001 4.648 4.640 0.012 0.000 0.220 74 D C 0.762 177.085 176.300 0.038 0.000 0.994 74 D CA 0.941 54.957 54.000 0.026 0.000 0.890 74 D CB 0.132 40.934 40.800 0.004 0.000 0.906 74 D HN 0.574 nan 8.370 nan 0.000 0.530 75 D N -0.664 119.776 120.400 0.066 0.000 3.007 75 D HA 0.133 4.780 4.640 0.012 0.000 0.363 75 D C 1.441 177.785 176.300 0.074 0.000 1.474 75 D CA -0.097 53.945 54.000 0.071 0.000 0.767 75 D CB 0.074 40.932 40.800 0.098 0.000 1.227 75 D HN -0.177 nan 8.370 nan 0.000 0.471 76 M N 0.058 119.691 119.600 0.054 0.000 2.108 76 M HA -0.038 4.449 4.480 0.012 0.000 0.261 76 M C -0.795 175.501 176.300 -0.007 0.000 1.066 76 M CA 1.654 56.972 55.300 0.029 0.000 1.107 76 M CB -1.223 31.382 32.600 0.008 0.000 1.356 76 M HN 0.085 nan 8.290 nan 0.000 0.406 77 P HA -0.100 nan 4.420 nan 0.000 0.218 77 P C 0.522 177.814 177.300 -0.013 0.000 1.148 77 P CA 1.398 64.484 63.100 -0.023 0.000 0.822 77 P CB -0.191 31.497 31.700 -0.019 0.000 0.784 78 N N -0.880 117.821 118.700 0.002 0.000 2.251 78 N HA 0.011 4.758 4.740 0.012 0.000 0.181 78 N C 1.743 177.242 175.510 -0.019 0.000 1.019 78 N CA 0.831 53.884 53.050 0.004 0.000 0.862 78 N CB -0.489 38.013 38.487 0.025 0.000 0.992 78 N HN -0.042 nan 8.380 nan 0.000 0.429 79 A N 0.238 123.037 122.820 -0.035 0.000 2.067 79 A HA 0.021 4.348 4.320 0.012 0.000 0.219 79 A C 1.494 179.016 177.584 -0.103 0.000 1.158 79 A CA 0.969 52.923 52.037 -0.138 0.000 0.661 79 A CB -0.265 18.588 19.000 -0.245 0.000 0.801 79 A HN 0.237 nan 8.150 nan 0.000 0.452 80 L N -0.091 121.098 121.223 -0.057 0.000 2.857 80 L HA 0.052 4.399 4.340 0.012 0.000 0.249 80 L C 2.259 179.117 176.870 -0.020 0.000 1.172 80 L CA 0.588 55.403 54.840 -0.043 0.000 0.980 80 L CB 0.137 42.161 42.059 -0.058 0.000 1.299 80 L HN 0.487 nan 8.230 nan 0.000 0.535 81 S N 0.922 116.613 115.700 -0.015 0.000 2.374 81 S HA -0.272 4.205 4.470 0.012 0.000 0.227 81 S C 2.130 176.742 174.600 0.021 0.000 1.037 81 S CA 1.307 59.508 58.200 0.002 0.000 1.024 81 S CB -0.259 62.945 63.200 0.007 0.000 0.861 81 S HN 0.386 nan 8.310 nan 0.000 0.456 82 A N 1.402 124.238 122.820 0.025 0.000 1.969 82 A HA 0.238 4.565 4.320 0.012 0.000 0.218 82 A C 2.340 179.965 177.584 0.069 0.000 1.169 82 A CA 1.209 53.272 52.037 0.044 0.000 0.635 82 A CB -0.692 18.331 19.000 0.037 0.000 0.810 82 A HN 0.563 nan 8.150 nan 0.000 0.445 83 L N -0.674 120.597 121.223 0.079 0.000 2.179 83 L HA -0.093 4.254 4.340 0.012 0.000 0.208 83 L C 2.940 179.931 176.870 0.202 0.000 1.096 83 L CA 1.277 56.214 54.840 0.162 0.000 0.779 83 L CB -0.233 41.908 42.059 0.136 0.000 0.922 83 L HN 0.565 nan 8.230 nan 0.000 0.443 84 S N -0.256 115.491 115.700 0.078 0.000 2.368 84 S HA -0.198 4.279 4.470 0.012 0.000 0.224 84 S C 1.624 176.236 174.600 0.021 0.000 1.029 84 S CA 1.510 59.731 58.200 0.037 0.000 0.988 84 S CB -0.151 63.037 63.200 -0.020 0.000 0.838 84 S HN 0.355 nan 8.310 nan 0.000 0.462 85 D N 1.201 121.607 120.400 0.011 0.000 2.097 85 D HA -0.064 4.583 4.640 0.012 0.000 0.195 85 D C 1.953 178.234 176.300 -0.032 0.000 0.989 85 D CA 1.153 55.136 54.000 -0.029 0.000 0.827 85 D CB -0.656 40.206 40.800 0.103 0.000 0.966 85 D HN 0.407 nan 8.370 nan 0.000 0.456 86 L N 0.428 121.679 121.223 0.046 0.000 2.012 86 L HA -0.209 4.138 4.340 0.012 0.000 0.210 86 L C 2.011 178.850 176.870 -0.051 0.000 1.073 86 L CA 1.970 56.816 54.840 0.009 0.000 0.748 86 L CB -0.558 41.509 42.059 0.015 0.000 0.891 86 L HN 0.063 nan 8.230 nan 0.000 0.431 87 H N -0.848 118.233 119.070 0.019 0.000 2.389 87 H HA 0.066 4.627 4.556 0.009 0.000 0.299 87 H C 2.133 177.419 175.328 -0.071 0.000 1.081 87 H CA 1.368 57.462 56.048 0.076 0.000 1.345 87 H CB -0.265 29.640 29.762 0.239 0.000 1.393 87 H HN 0.517 nan 8.280 nan 0.000 0.520 88 A N 0.018 122.769 122.820 -0.115 0.000 1.930 88 A HA -0.111 4.215 4.320 0.012 0.000 0.215 88 A C 1.307 178.589 177.584 -0.503 0.000 1.176 88 A CA 1.363 53.085 52.037 -0.526 0.000 0.632 88 A CB -0.047 18.622 19.000 -0.551 0.000 0.819 88 A HN 0.439 nan 8.150 nan 0.000 0.445 89 H N -1.969 117.031 119.070 -0.117 0.000 2.750 89 H HA 0.234 4.795 4.556 0.007 0.000 0.263 89 H C 1.611 176.883 175.328 -0.093 0.000 0.964 89 H CA 1.059 57.047 56.048 -0.100 0.000 1.205 89 H CB 0.488 30.217 29.762 -0.054 0.000 1.454 89 H HN 0.576 nan 8.280 nan 0.000 0.503 90 K N 0.604 120.997 120.400 -0.012 0.000 2.363 90 K HA 0.157 4.484 4.320 0.012 0.000 0.215 90 K C 1.724 178.277 176.600 -0.078 0.000 1.179 90 K CA 0.024 56.287 56.287 -0.039 0.000 0.856 90 K CB 0.349 32.825 32.500 -0.040 0.000 1.371 90 K HN -0.027 nan 8.250 nan 0.000 0.455 91 L N 1.082 122.236 121.223 -0.116 0.000 2.072 91 L HA 0.049 4.396 4.340 0.012 0.000 0.205 91 L C 0.468 177.313 176.870 -0.043 0.000 1.079 91 L CA 0.823 55.592 54.840 -0.117 0.000 0.752 91 L CB -0.316 41.600 42.059 -0.239 0.000 0.906 91 L HN 0.286 nan 8.230 nan 0.000 0.436 92 R N -0.309 120.142 120.500 -0.081 0.000 3.264 92 R HA -0.131 4.216 4.340 0.012 0.000 0.251 92 R C -0.753 175.618 176.300 0.119 0.000 0.971 92 R CA -0.199 55.828 56.100 -0.122 0.000 0.658 92 R CB -2.056 28.176 30.300 -0.114 0.000 1.095 92 R HN 0.086 nan 8.270 nan 0.000 0.443 93 V N 0.981 121.015 119.914 0.201 0.000 2.555 93 V HA 0.028 4.155 4.120 0.012 0.000 0.286 93 V C 1.148 177.425 176.094 0.305 0.000 1.044 93 V CA -0.289 62.013 62.300 0.003 0.000 1.026 93 V CB 1.343 32.982 31.823 -0.307 0.000 0.981 93 V HN 0.227 nan 8.190 nan 0.000 0.480 94 D N 6.326 126.878 120.400 0.253 0.000 2.458 94 D HA 0.048 4.695 4.640 0.012 0.000 0.243 94 D C -1.567 174.863 176.300 0.216 0.000 1.146 94 D CA -1.209 52.954 54.000 0.270 0.000 0.877 94 D CB 1.924 42.870 40.800 0.244 0.000 1.176 94 D HN 0.254 nan 8.370 nan 0.000 0.461 95 P HA -0.167 nan 4.420 nan 0.000 0.217 95 P C 1.532 178.934 177.300 0.169 0.000 1.148 95 P CA 0.583 63.780 63.100 0.160 0.000 0.834 95 P CB 0.247 31.906 31.700 -0.069 0.000 0.783 96 V N -0.532 119.433 119.914 0.085 0.000 2.568 96 V HA -0.270 3.857 4.120 0.012 0.000 0.253 96 V C 1.767 177.860 176.094 -0.003 0.000 1.072 96 V CA 2.085 64.403 62.300 0.030 0.000 1.084 96 V CB -1.572 30.260 31.823 0.015 0.000 0.676 96 V HN 0.197 nan 8.190 nan 0.000 0.469 97 N N -0.166 118.525 118.700 -0.016 0.000 2.331 97 N HA -0.067 4.680 4.740 0.012 0.000 0.180 97 N C 1.583 176.967 175.510 -0.210 0.000 1.019 97 N CA 1.051 54.012 53.050 -0.148 0.000 0.881 97 N CB -0.303 38.036 38.487 -0.247 0.000 0.972 97 N HN 0.445 nan 8.380 nan 0.000 0.435 98 F N 1.423 121.309 119.950 -0.107 0.000 2.171 98 F HA -0.079 4.454 4.527 0.011 0.000 0.300 98 F C 2.001 177.740 175.800 -0.103 0.000 1.090 98 F CA 1.033 58.965 58.000 -0.114 0.000 1.293 98 F CB -0.099 38.811 39.000 -0.150 0.000 1.013 98 F HN -0.040 nan 8.300 nan 0.000 0.486 99 K N 0.238 120.673 120.400 0.058 0.000 2.148 99 K HA -0.095 4.232 4.320 0.012 0.000 0.204 99 K C 1.910 178.470 176.600 -0.066 0.000 1.050 99 K CA 1.117 57.399 56.287 -0.008 0.000 0.942 99 K CB -0.316 32.158 32.500 -0.044 0.000 0.724 99 K HN 0.306 nan 8.250 nan 0.000 0.446 100 L N 0.413 121.533 121.223 -0.171 0.000 2.072 100 L HA -0.138 4.209 4.340 0.012 0.000 0.205 100 L C 2.357 179.183 176.870 -0.074 0.000 1.079 100 L CA 0.441 55.099 54.840 -0.304 0.000 0.752 100 L CB -0.464 41.254 42.059 -0.569 0.000 0.906 100 L HN 0.120 nan 8.230 nan 0.000 0.436 101 L N -0.334 120.848 121.223 -0.068 0.000 2.027 101 L HA -0.143 4.204 4.340 0.012 0.000 0.206 101 L C 2.632 179.516 176.870 0.023 0.000 1.074 101 L CA 1.720 56.540 54.840 -0.034 0.000 0.745 101 L CB -0.561 41.451 42.059 -0.077 0.000 0.898 101 L HN 0.084 nan 8.230 nan 0.000 0.433 102 S N -1.154 114.573 115.700 0.043 0.000 2.365 102 S HA -0.322 4.155 4.470 0.012 0.000 0.225 102 S C 1.963 176.635 174.600 0.120 0.000 1.039 102 S CA 1.645 59.890 58.200 0.075 0.000 1.033 102 S CB -0.733 62.508 63.200 0.068 0.000 0.887 102 S HN 0.769 nan 8.310 nan 0.000 0.447 103 H N 0.585 119.681 119.070 0.043 0.000 2.319 103 H HA -0.098 4.464 4.556 0.011 0.000 0.299 103 H C 2.140 177.515 175.328 0.077 0.000 1.092 103 H CA 1.835 57.929 56.048 0.076 0.000 1.302 103 H CB -0.793 29.012 29.762 0.071 0.000 1.373 103 H HN 0.384 nan 8.280 nan 0.000 0.497 104 C N 0.097 119.389 119.300 -0.014 0.000 2.422 104 C HA -0.070 4.397 4.460 0.012 0.000 0.279 104 C C 2.774 177.712 174.990 -0.087 0.000 1.305 104 C CA 0.504 59.473 59.018 -0.082 0.000 1.757 104 C CB -1.078 26.677 27.740 0.024 0.000 1.962 104 C HN 0.554 nan 8.230 nan 0.000 0.499 105 L N 0.366 121.581 121.223 -0.014 0.000 2.056 105 L HA -0.038 4.309 4.340 0.012 0.000 0.207 105 L C 2.377 179.254 176.870 0.012 0.000 1.078 105 L CA 1.672 56.538 54.840 0.043 0.000 0.749 105 L CB -1.393 40.739 42.059 0.122 0.000 0.901 105 L HN 0.351 nan 8.230 nan 0.000 0.433 106 L N -1.486 119.738 121.223 0.002 0.000 1.989 106 L HA -0.242 4.105 4.340 0.012 0.000 0.211 106 L C 2.517 179.210 176.870 -0.295 0.000 1.071 106 L CA 0.968 55.789 54.840 -0.033 0.000 0.749 106 L CB -0.673 41.434 42.059 0.079 0.000 0.890 106 L HN 0.055 nan 8.230 nan 0.000 0.431 107 V N -0.476 119.235 119.914 -0.338 0.000 2.380 107 V HA -0.318 3.809 4.120 0.012 0.000 0.251 107 V C 2.543 178.429 176.094 -0.348 0.000 1.063 107 V CA 2.385 64.455 62.300 -0.384 0.000 1.055 107 V CB -0.834 30.767 31.823 -0.370 0.000 0.657 107 V HN 0.510 nan 8.190 nan 0.000 0.455 108 T N 0.199 114.602 114.554 -0.253 0.000 2.737 108 T HA -0.104 4.253 4.350 0.012 0.000 0.265 108 T C 1.890 176.407 174.700 -0.306 0.000 1.038 108 T CA 1.530 63.496 62.100 -0.225 0.000 1.144 108 T CB -0.280 68.510 68.868 -0.130 0.000 0.866 108 T HN 0.296 nan 8.240 nan 0.000 0.434 109 L N 0.834 121.897 121.223 -0.268 0.000 2.017 109 L HA -0.109 4.238 4.340 0.012 0.000 0.208 109 L C 3.054 179.674 176.870 -0.417 0.000 1.073 109 L CA 1.301 56.000 54.840 -0.234 0.000 0.745 109 L CB -0.696 41.369 42.059 0.010 0.000 0.894 109 L HN 0.239 nan 8.230 nan 0.000 0.432 110 A N -0.075 122.241 122.820 -0.840 0.000 1.948 110 A HA -0.225 4.102 4.320 0.012 0.000 0.220 110 A C 2.460 179.730 177.584 -0.523 0.000 1.177 110 A CA 1.945 53.322 52.037 -1.099 0.000 0.636 110 A CB -0.688 17.470 19.000 -1.403 0.000 0.815 110 A HN 0.444 nan 8.150 nan 0.000 0.449 111 A N -2.106 120.437 122.820 -0.461 0.000 1.970 111 A HA -0.072 4.254 4.320 0.012 0.000 0.216 111 A C 2.007 179.305 177.584 -0.477 0.000 1.170 111 A CA 1.322 53.100 52.037 -0.432 0.000 0.645 111 A CB -0.588 18.133 19.000 -0.466 0.000 0.816 111 A HN 0.659 nan 8.150 nan 0.000 0.447 112 H N -1.434 117.429 119.070 -0.346 0.000 2.582 112 H HA 0.299 4.862 4.556 0.012 0.000 0.269 112 H C -0.015 175.229 175.328 -0.140 0.000 0.962 112 H CA 0.555 56.429 56.048 -0.290 0.000 1.230 112 H CB 0.361 29.781 29.762 -0.570 0.000 1.445 112 H HN 0.284 nan 8.280 nan 0.000 0.528 113 L N 2.403 123.609 121.223 -0.028 0.000 2.679 113 L HA 0.197 4.544 4.340 0.012 0.000 0.238 113 L C -1.760 175.139 176.870 0.048 0.000 1.330 113 L CA -1.448 53.418 54.840 0.043 0.000 0.935 113 L CB 1.487 43.603 42.059 0.096 0.000 1.243 113 L HN -0.054 nan 8.230 nan 0.000 0.484 114 P HA -0.194 nan 4.420 nan 0.000 0.214 114 P C 1.570 178.917 177.300 0.078 0.000 1.163 114 P CA 1.400 64.519 63.100 0.031 0.000 0.883 114 P CB 0.405 32.105 31.700 -0.002 0.000 0.788 115 A N -0.312 122.545 122.820 0.062 0.000 1.969 115 A HA -0.177 4.150 4.320 0.012 0.000 0.218 115 A C 2.028 179.659 177.584 0.079 0.000 1.169 115 A CA 1.651 53.724 52.037 0.061 0.000 0.635 115 A CB -1.123 17.904 19.000 0.045 0.000 0.810 115 A HN 0.131 nan 8.150 nan 0.000 0.445 116 E N -1.576 118.684 120.200 0.100 0.000 2.371 116 E HA 0.092 4.449 4.350 0.012 0.000 0.194 116 E C 0.248 176.935 176.600 0.145 0.000 1.012 116 E CA 0.016 56.480 56.400 0.108 0.000 0.860 116 E CB -0.105 29.662 29.700 0.110 0.000 0.811 116 E HN 0.546 nan 8.360 nan 0.000 0.502 117 F N 2.406 122.368 119.950 0.020 0.000 2.733 117 F HA 0.110 4.644 4.527 0.011 0.000 0.344 117 F C 0.314 176.139 175.800 0.042 0.000 1.179 117 F CA -0.490 57.521 58.000 0.019 0.000 1.316 117 F CB -0.624 38.359 39.000 -0.029 0.000 1.577 117 F HN -0.198 nan 8.300 nan 0.000 0.591 118 T N 0.163 114.673 114.554 -0.073 0.000 2.813 118 T HA 0.191 4.548 4.350 0.012 0.000 0.297 118 T C -1.478 173.129 174.700 -0.155 0.000 1.036 118 T CA -1.467 60.593 62.100 -0.067 0.000 1.044 118 T CB 0.986 69.835 68.868 -0.031 0.000 0.993 118 T HN 0.078 nan 8.240 nan 0.000 0.535 119 P HA -0.113 nan 4.420 nan 0.000 0.216 119 P C 1.572 178.811 177.300 -0.102 0.000 1.154 119 P CA 1.701 64.757 63.100 -0.073 0.000 0.865 119 P CB -0.304 31.374 31.700 -0.036 0.000 0.789 120 A N -1.111 121.662 122.820 -0.079 0.000 1.968 120 A HA -0.080 4.247 4.320 0.012 0.000 0.217 120 A C 2.246 179.787 177.584 -0.071 0.000 1.169 120 A CA 1.348 53.345 52.037 -0.066 0.000 0.638 120 A CB -1.405 17.571 19.000 -0.041 0.000 0.812 120 A HN 0.039 nan 8.150 nan 0.000 0.446 121 V N -0.629 119.227 119.914 -0.097 0.000 2.379 121 V HA -0.246 3.881 4.120 0.012 0.000 0.245 121 V C 2.348 178.369 176.094 -0.122 0.000 1.044 121 V CA 2.029 64.276 62.300 -0.089 0.000 1.036 121 V CB -1.141 30.635 31.823 -0.078 0.000 0.664 121 V HN 0.837 nan 8.190 nan 0.000 0.453 122 H N 0.554 119.336 119.070 -0.480 0.000 2.319 122 H HA -0.236 4.326 4.556 0.011 0.000 0.297 122 H C 2.276 177.508 175.328 -0.161 0.000 1.097 122 H CA 1.562 57.280 56.048 -0.550 0.000 1.285 122 H CB 0.094 29.398 29.762 -0.763 0.000 1.368 122 H HN 0.416 nan 8.280 nan 0.000 0.495 123 A N 0.086 122.862 122.820 -0.072 0.000 1.883 123 A HA -0.193 4.134 4.320 0.012 0.000 0.217 123 A C 2.610 180.202 177.584 0.014 0.000 1.186 123 A CA 1.983 53.978 52.037 -0.070 0.000 0.624 123 A CB -0.812 18.137 19.000 -0.085 0.000 0.822 123 A HN 0.503 nan 8.150 nan 0.000 0.444 124 S N -0.337 115.375 115.700 0.020 0.000 2.383 124 S HA -0.019 4.458 4.470 0.012 0.000 0.227 124 S C 1.818 176.490 174.600 0.120 0.000 1.026 124 S CA 1.227 59.457 58.200 0.050 0.000 0.981 124 S CB -0.398 62.812 63.200 0.017 0.000 0.818 124 S HN 0.487 nan 8.310 nan 0.000 0.472 125 L N 1.095 122.407 121.223 0.148 0.000 2.083 125 L HA -0.161 4.186 4.340 0.012 0.000 0.209 125 L C 2.347 179.378 176.870 0.269 0.000 1.083 125 L CA 1.492 56.480 54.840 0.248 0.000 0.752 125 L CB -0.516 41.711 42.059 0.280 0.000 0.899 125 L HN 0.307 nan 8.230 nan 0.000 0.433 126 D N 0.017 120.550 120.400 0.222 0.000 2.117 126 D HA -0.199 4.448 4.640 0.012 0.000 0.197 126 D C 2.171 178.540 176.300 0.114 0.000 0.987 126 D CA 1.282 55.390 54.000 0.180 0.000 0.829 126 D CB 0.196 41.098 40.800 0.170 0.000 0.961 126 D HN 0.093 nan 8.370 nan 0.000 0.460 127 K N -0.874 119.588 120.400 0.103 0.000 2.097 127 K HA -0.104 4.223 4.320 0.012 0.000 0.205 127 K C 1.925 178.583 176.600 0.096 0.000 1.050 127 K CA 0.790 57.121 56.287 0.072 0.000 0.938 127 K CB -0.250 32.288 32.500 0.062 0.000 0.718 127 K HN 0.209 nan 8.250 nan 0.000 0.442 128 F N 1.804 121.752 119.950 -0.005 0.000 2.084 128 F HA -0.136 4.397 4.527 0.010 0.000 0.296 128 F C 1.700 177.477 175.800 -0.037 0.000 1.111 128 F CA 1.299 59.282 58.000 -0.027 0.000 1.224 128 F CB -0.363 38.620 39.000 -0.028 0.000 0.991 128 F HN -0.138 nan 8.300 nan 0.000 0.471 129 L N 0.160 121.280 121.223 -0.171 0.000 2.079 129 L HA -0.219 4.128 4.340 0.012 0.000 0.210 129 L C 2.767 179.507 176.870 -0.218 0.000 1.081 129 L CA 1.169 55.848 54.840 -0.269 0.000 0.752 129 L CB -1.220 40.822 42.059 -0.027 0.000 0.896 129 L HN 0.306 nan 8.230 nan 0.000 0.433 130 A N -0.645 122.103 122.820 -0.119 0.000 1.930 130 A HA -0.165 4.162 4.320 0.012 0.000 0.217 130 A C 2.495 179.977 177.584 -0.170 0.000 1.175 130 A CA 1.982 53.952 52.037 -0.110 0.000 0.627 130 A CB -0.455 18.513 19.000 -0.054 0.000 0.815 130 A HN 0.401 nan 8.150 nan 0.000 0.443 131 S N -0.345 115.242 115.700 -0.188 0.000 2.371 131 S HA -0.098 4.379 4.470 0.012 0.000 0.224 131 S C 1.856 176.295 174.600 -0.267 0.000 1.029 131 S CA 1.210 59.297 58.200 -0.189 0.000 0.978 131 S CB -0.511 62.612 63.200 -0.128 0.000 0.833 131 S HN 0.315 nan 8.310 nan 0.000 0.466 132 V N 2.195 121.867 119.914 -0.403 0.000 2.324 132 V HA -0.209 3.918 4.120 0.012 0.000 0.250 132 V C 2.461 178.345 176.094 -0.349 0.000 1.060 132 V CA 2.048 64.102 62.300 -0.410 0.000 1.042 132 V CB -0.942 30.537 31.823 -0.573 0.000 0.650 132 V HN 0.449 nan 8.190 nan 0.000 0.450 133 S N -0.660 114.839 115.700 -0.336 0.000 2.368 133 S HA -0.197 4.280 4.470 0.012 0.000 0.224 133 S C 2.070 176.354 174.600 -0.526 0.000 1.029 133 S CA 1.852 59.785 58.200 -0.446 0.000 0.988 133 S CB -0.461 62.571 63.200 -0.278 0.000 0.838 133 S HN 0.674 nan 8.310 nan 0.000 0.462 134 T N 2.351 116.693 114.554 -0.353 0.000 2.684 134 T HA -0.087 4.270 4.350 0.012 0.000 0.267 134 T C 1.942 176.464 174.700 -0.298 0.000 1.036 134 T CA 1.341 63.259 62.100 -0.303 0.000 1.148 134 T CB -0.512 68.234 68.868 -0.203 0.000 0.863 134 T HN 0.171 nan 8.240 nan 0.000 0.436 135 V N 1.464 121.221 119.914 -0.261 0.000 2.332 135 V HA -0.116 4.011 4.120 0.012 0.000 0.248 135 V C 2.393 178.339 176.094 -0.247 0.000 1.055 135 V CA 1.474 63.647 62.300 -0.211 0.000 1.038 135 V CB -0.600 31.119 31.823 -0.173 0.000 0.651 135 V HN 0.472 nan 8.190 nan 0.000 0.450 136 L N 0.395 121.397 121.223 -0.368 0.000 2.376 136 L HA -0.054 4.293 4.340 0.012 0.000 0.219 136 L C 2.067 178.693 176.870 -0.407 0.000 1.133 136 L CA 1.656 56.258 54.840 -0.397 0.000 0.816 136 L CB -0.585 41.138 42.059 -0.561 0.000 0.933 136 L HN 0.578 nan 8.230 nan 0.000 0.449 137 T N -5.696 108.518 114.554 -0.565 0.000 3.085 137 T HA 0.049 4.406 4.350 0.012 0.000 0.264 137 T C 1.606 176.073 174.700 -0.388 0.000 1.019 137 T CA 0.358 62.019 62.100 -0.731 0.000 0.910 137 T CB 0.218 68.453 68.868 -1.055 0.000 1.059 137 T HN 0.248 nan 8.240 nan 0.000 0.542 138 S N 1.785 117.361 115.700 -0.208 0.000 2.481 138 S HA 0.075 4.552 4.470 0.012 0.000 0.231 138 S C 1.405 175.997 174.600 -0.014 0.000 0.996 138 S CA 0.070 58.203 58.200 -0.112 0.000 0.942 138 S CB -0.425 62.713 63.200 -0.103 0.000 0.768 138 S HN 0.538 nan 8.310 nan 0.000 0.520 139 K N -0.253 120.173 120.400 0.043 0.000 2.498 139 K HA 0.269 4.596 4.320 0.012 0.000 0.207 139 K C 0.173 176.852 176.600 0.130 0.000 1.033 139 K CA -0.298 56.027 56.287 0.064 0.000 1.138 139 K CB 0.013 32.510 32.500 -0.006 0.000 0.860 139 K HN 0.205 nan 8.250 nan 0.000 0.490 140 Y N 2.021 122.281 120.300 -0.066 0.000 2.224 140 Y HA -0.170 4.386 4.550 0.010 0.000 0.289 140 Y C 1.086 176.998 175.900 0.020 0.000 1.146 140 Y CA 0.952 59.032 58.100 -0.033 0.000 1.182 140 Y CB 0.117 38.559 38.460 -0.029 0.000 0.983 140 Y HN 0.164 nan 8.280 nan 0.000 0.524 141 R N 0.000 120.599 120.500 0.164 0.000 2.786 141 R HA 0.000 4.347 4.340 0.012 0.000 0.208 141 R CA 0.000 56.163 56.100 0.105 0.000 0.921 141 R CB 0.000 30.358 30.300 0.097 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535