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 1rq3_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 0.000 176.109 176.094 0.025 0.000 1.182 1 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 1 V CB 0.000 31.825 31.823 0.004 0.000 1.184 2 H N 1.314 120.360 119.070 -0.041 0.000 4.436 2 H HA 0.171 4.729 4.556 0.002 0.000 0.198 2 H C -1.054 174.248 175.328 -0.043 0.000 1.153 2 H CA 0.464 56.490 56.048 -0.037 0.000 1.483 2 H CB -0.292 29.454 29.762 -0.027 0.000 1.703 2 H HN 0.310 nan 8.280 nan 0.000 0.788 3 L N 3.895 124.999 121.223 -0.198 0.000 2.305 3 L HA 0.148 4.489 4.340 0.002 0.000 0.284 3 L C 0.698 177.421 176.870 -0.245 0.000 1.013 3 L CA -0.555 54.160 54.840 -0.209 0.000 0.819 3 L CB 1.886 43.858 42.059 -0.145 0.000 1.227 3 L HN 0.357 nan 8.230 nan 0.000 0.417 4 T N 4.745 119.150 114.554 -0.248 0.000 2.932 4 T HA 0.035 4.386 4.350 0.002 0.000 0.312 4 T C -1.600 173.023 174.700 -0.129 0.000 1.071 4 T CA -0.726 61.261 62.100 -0.190 0.000 1.128 4 T CB 1.064 69.842 68.868 -0.151 0.000 0.984 4 T HN 0.413 nan 8.240 nan 0.000 0.549 5 P HA -0.149 nan 4.420 nan 0.000 0.215 5 P C 1.628 178.888 177.300 -0.067 0.000 1.153 5 P CA 0.948 64.001 63.100 -0.077 0.000 0.853 5 P CB 0.126 31.790 31.700 -0.061 0.000 0.788 6 E N 0.455 120.618 120.200 -0.062 0.000 2.153 6 E HA -0.202 4.150 4.350 0.002 0.000 0.194 6 E C 1.722 178.287 176.600 -0.059 0.000 0.988 6 E CA 1.251 57.621 56.400 -0.051 0.000 0.811 6 E CB -0.998 28.677 29.700 -0.042 0.000 0.746 6 E HN 0.427 nan 8.360 nan 0.000 0.466 7 E N 1.517 121.670 120.200 -0.079 0.000 2.028 7 E HA -0.108 4.243 4.350 0.002 0.000 0.191 7 E C 2.148 178.683 176.600 -0.109 0.000 0.988 7 E CA 0.912 57.256 56.400 -0.092 0.000 0.799 7 E CB -0.117 29.518 29.700 -0.109 0.000 0.755 7 E HN 0.217 nan 8.360 nan 0.000 0.447 8 K N 0.757 121.089 120.400 -0.113 0.000 2.089 8 K HA -0.187 4.134 4.320 0.002 0.000 0.210 8 K C 2.441 178.988 176.600 -0.089 0.000 1.048 8 K CA 1.827 58.045 56.287 -0.116 0.000 0.926 8 K CB -0.252 32.187 32.500 -0.103 0.000 0.714 8 K HN 0.077 nan 8.250 nan 0.000 0.448 9 S N 0.004 115.667 115.700 -0.063 0.000 2.496 9 S HA 0.082 4.553 4.470 0.002 0.000 0.224 9 S C 2.056 176.647 174.600 -0.014 0.000 0.996 9 S CA 0.516 58.695 58.200 -0.035 0.000 0.927 9 S CB 0.178 63.361 63.200 -0.028 0.000 0.774 9 S HN 0.280 nan 8.310 nan 0.000 0.524 10 A N 1.424 124.230 122.820 -0.023 0.000 1.929 10 A HA 0.172 4.493 4.320 0.002 0.000 0.216 10 A C 2.300 179.920 177.584 0.059 0.000 1.176 10 A CA 1.363 53.405 52.037 0.009 0.000 0.628 10 A CB -0.960 18.037 19.000 -0.005 0.000 0.816 10 A HN 0.436 nan 8.150 nan 0.000 0.444 11 V N -0.446 119.450 119.914 -0.031 0.000 2.237 11 V HA -0.235 3.887 4.120 0.002 0.000 0.245 11 V C 2.748 178.919 176.094 0.129 0.000 1.046 11 V CA 2.553 64.796 62.300 -0.095 0.000 1.007 11 V CB -1.324 30.258 31.823 -0.401 0.000 0.638 11 V HN 0.566 nan 8.190 nan 0.000 0.445 12 T N 0.378 114.963 114.554 0.051 0.000 2.665 12 T HA -0.236 4.115 4.350 0.002 0.000 0.268 12 T C 2.011 176.804 174.700 0.155 0.000 1.035 12 T CA 1.937 64.100 62.100 0.105 0.000 1.151 12 T CB -0.494 68.389 68.868 0.026 0.000 0.862 12 T HN 0.577 nan 8.240 nan 0.000 0.438 13 A N 0.642 123.522 122.820 0.100 0.000 1.933 13 A HA 0.008 4.329 4.320 0.002 0.000 0.218 13 A C 2.237 179.870 177.584 0.082 0.000 1.175 13 A CA 1.243 53.328 52.037 0.079 0.000 0.628 13 A CB -0.733 18.293 19.000 0.042 0.000 0.814 13 A HN 0.419 nan 8.150 nan 0.000 0.444 14 L N -1.360 119.928 121.223 0.108 0.000 2.056 14 L HA -0.091 4.250 4.340 0.002 0.000 0.207 14 L C 2.294 179.211 176.870 0.079 0.000 1.078 14 L CA 1.614 56.444 54.840 -0.016 0.000 0.749 14 L CB -0.484 41.582 42.059 0.012 0.000 0.901 14 L HN 0.684 nan 8.230 nan 0.000 0.433 15 W N 0.287 121.656 121.300 0.115 0.000 2.350 15 W HA -0.164 4.497 4.660 0.002 0.000 0.289 15 W C 1.891 178.476 176.519 0.111 0.000 1.215 15 W CA 1.280 58.720 57.345 0.158 0.000 1.236 15 W CB -0.302 29.280 29.460 0.204 0.000 1.130 15 W HN 0.388 nan 8.180 nan 0.000 0.541 16 G N 0.445 109.341 108.800 0.160 0.000 2.498 16 G HA2 -0.253 3.708 3.960 0.002 0.000 0.219 16 G HA3 -0.253 3.708 3.960 0.002 0.000 0.219 16 G C 1.445 176.350 174.900 0.008 0.000 1.119 16 G CA 0.526 45.668 45.100 0.070 0.000 0.766 16 G HN 0.251 nan 8.290 nan 0.000 0.552 17 K N -0.256 120.154 120.400 0.017 0.000 2.374 17 K HA 0.225 4.546 4.320 0.002 0.000 0.196 17 K C 0.021 176.668 176.600 0.078 0.000 1.023 17 K CA -0.273 56.068 56.287 0.090 0.000 1.103 17 K CB 1.055 33.689 32.500 0.224 0.000 0.848 17 K HN 0.112 nan 8.250 nan 0.000 0.528 18 V N 2.832 122.664 119.914 -0.137 0.000 2.498 18 V HA 0.026 4.148 4.120 0.002 0.000 0.279 18 V C 0.159 176.059 176.094 -0.325 0.000 1.048 18 V CA -0.813 61.305 62.300 -0.303 0.000 0.967 18 V CB 1.078 32.409 31.823 -0.819 0.000 0.988 18 V HN 0.238 nan 8.190 nan 0.000 0.473 19 N N 4.676 123.212 118.700 -0.274 0.000 2.439 19 N HA 0.104 4.845 4.740 0.002 0.000 0.243 19 N C 0.725 176.096 175.510 -0.233 0.000 1.088 19 N CA 0.034 52.961 53.050 -0.205 0.000 0.940 19 N CB 1.607 40.004 38.487 -0.151 0.000 1.180 19 N HN 0.390 nan 8.380 nan 0.000 0.505 20 V N 3.245 123.047 119.914 -0.187 0.000 2.407 20 V HA -0.217 3.904 4.120 0.002 0.000 0.248 20 V C 1.292 177.341 176.094 -0.075 0.000 1.055 20 V CA 1.655 63.882 62.300 -0.122 0.000 1.049 20 V CB -0.334 31.488 31.823 -0.003 0.000 0.662 20 V HN 0.573 nan 8.190 nan 0.000 0.455 21 D N -0.013 120.350 120.400 -0.063 0.000 2.097 21 D HA -0.151 4.490 4.640 0.002 0.000 0.195 21 D C 2.215 178.475 176.300 -0.067 0.000 0.989 21 D CA 1.359 55.332 54.000 -0.045 0.000 0.827 21 D CB -0.240 40.539 40.800 -0.035 0.000 0.966 21 D HN 0.529 nan 8.370 nan 0.000 0.456 22 E N 0.255 120.400 120.200 -0.091 0.000 2.051 22 E HA -0.102 4.249 4.350 0.002 0.000 0.192 22 E C 2.289 178.813 176.600 -0.126 0.000 0.991 22 E CA 0.698 57.043 56.400 -0.091 0.000 0.799 22 E CB -0.010 29.646 29.700 -0.073 0.000 0.748 22 E HN 0.076 nan 8.360 nan 0.000 0.449 23 V N 1.055 120.840 119.914 -0.215 0.000 2.407 23 V HA -0.189 3.932 4.120 0.002 0.000 0.248 23 V C 2.353 178.362 176.094 -0.143 0.000 1.055 23 V CA 1.948 64.094 62.300 -0.255 0.000 1.049 23 V CB -0.972 30.632 31.823 -0.365 0.000 0.662 23 V HN 0.405 nan 8.190 nan 0.000 0.455 24 G N 0.197 108.936 108.800 -0.102 0.000 2.446 24 G HA2 -0.183 3.778 3.960 0.002 0.000 0.217 24 G HA3 -0.183 3.778 3.960 0.002 0.000 0.217 24 G C 1.642 176.499 174.900 -0.072 0.000 1.168 24 G CA 0.984 46.044 45.100 -0.066 0.000 0.771 24 G HN 0.578 nan 8.290 nan 0.000 0.551 25 G N 0.271 109.031 108.800 -0.066 0.000 2.418 25 G HA2 -0.160 3.801 3.960 0.002 0.000 0.217 25 G HA3 -0.160 3.801 3.960 0.002 0.000 0.217 25 G C 1.577 176.437 174.900 -0.066 0.000 1.158 25 G CA 1.216 46.280 45.100 -0.060 0.000 0.771 25 G HN 0.543 nan 8.290 nan 0.000 0.545 26 E N 0.269 120.424 120.200 -0.074 0.000 2.107 26 E HA 0.070 4.421 4.350 0.002 0.000 0.191 26 E C 2.742 179.297 176.600 -0.076 0.000 0.982 26 E CA 0.917 57.271 56.400 -0.078 0.000 0.809 26 E CB -0.205 29.448 29.700 -0.079 0.000 0.756 26 E HN 0.328 nan 8.360 nan 0.000 0.459 27 A N 0.904 123.676 122.820 -0.081 0.000 1.858 27 A HA -0.162 4.160 4.320 0.002 0.000 0.216 27 A C 2.143 179.695 177.584 -0.054 0.000 1.190 27 A CA 1.313 53.308 52.037 -0.071 0.000 0.617 27 A CB -0.797 18.148 19.000 -0.090 0.000 0.827 27 A HN 0.374 nan 8.150 nan 0.000 0.443 28 L N 0.086 121.270 121.223 -0.066 0.000 2.046 28 L HA -0.039 4.303 4.340 0.002 0.000 0.208 28 L C 2.447 179.283 176.870 -0.057 0.000 1.077 28 L CA 2.220 57.021 54.840 -0.066 0.000 0.747 28 L CB -0.920 41.073 42.059 -0.109 0.000 0.896 28 L HN 0.341 nan 8.230 nan 0.000 0.432 29 G N -1.004 107.761 108.800 -0.058 0.000 2.421 29 G HA2 -0.262 3.700 3.960 0.002 0.000 0.216 29 G HA3 -0.262 3.700 3.960 0.002 0.000 0.216 29 G C 1.751 176.623 174.900 -0.046 0.000 1.171 29 G CA 0.736 45.806 45.100 -0.049 0.000 0.775 29 G HN 0.366 nan 8.290 nan 0.000 0.543 30 R N -0.574 119.897 120.500 -0.048 0.000 2.120 30 R HA 0.010 4.351 4.340 0.002 0.000 0.234 30 R C 2.474 178.749 176.300 -0.041 0.000 1.123 30 R CA 0.972 57.041 56.100 -0.051 0.000 0.975 30 R CB -0.446 29.826 30.300 -0.046 0.000 0.866 30 R HN 0.380 nan 8.270 nan 0.000 0.446 31 L N 1.103 122.328 121.223 0.003 0.000 2.012 31 L HA -0.163 4.179 4.340 0.002 0.000 0.210 31 L C 1.923 178.803 176.870 0.016 0.000 1.073 31 L CA 1.722 56.603 54.840 0.068 0.000 0.748 31 L CB -0.309 41.790 42.059 0.065 0.000 0.891 31 L HN 0.131 nan 8.230 nan 0.000 0.431 32 L N -1.726 119.495 121.223 -0.003 0.000 2.141 32 L HA -0.162 4.179 4.340 0.002 0.000 0.209 32 L C 2.308 179.147 176.870 -0.052 0.000 1.094 32 L CA 0.725 55.561 54.840 -0.007 0.000 0.763 32 L CB -0.530 41.535 42.059 0.010 0.000 0.908 32 L HN 0.170 nan 8.230 nan 0.000 0.437 33 V N -1.205 118.664 119.914 -0.075 0.000 2.446 33 V HA -0.124 3.997 4.120 0.002 0.000 0.244 33 V C 2.245 178.234 176.094 -0.174 0.000 1.039 33 V CA 0.906 63.150 62.300 -0.094 0.000 1.045 33 V CB 0.486 32.262 31.823 -0.077 0.000 0.681 33 V HN 0.141 nan 8.190 nan 0.000 0.459 34 V N -1.452 118.296 119.914 -0.277 0.000 2.488 34 V HA -0.065 4.057 4.120 0.002 0.000 0.246 34 V C 0.668 176.270 176.094 -0.820 0.000 1.046 34 V CA 1.192 63.168 62.300 -0.539 0.000 1.053 34 V CB -0.444 30.962 31.823 -0.696 0.000 0.679 34 V HN 0.590 nan 8.190 nan 0.000 0.458 35 Y N 0.039 120.102 120.300 -0.395 0.000 2.837 35 Y HA 0.399 4.950 4.550 0.002 0.000 0.356 35 Y C -1.789 173.620 175.900 -0.819 0.000 1.035 35 Y CA -3.019 54.517 58.100 -0.939 0.000 1.165 35 Y CB 0.448 38.291 38.460 -1.029 0.000 1.147 35 Y HN 0.163 nan 8.280 nan 0.000 0.628 36 P HA -0.189 nan 4.420 nan 0.000 0.221 36 P C 1.190 178.522 177.300 0.053 0.000 1.145 36 P CA 1.510 64.579 63.100 -0.052 0.000 0.795 36 P CB -0.094 31.648 31.700 0.071 0.000 0.775 37 W N 0.516 121.871 121.300 0.091 0.000 2.465 37 W HA -0.066 4.595 4.660 0.002 0.000 0.268 37 W C 1.541 178.086 176.519 0.043 0.000 1.242 37 W CA 1.369 58.740 57.345 0.044 0.000 1.248 37 W CB -2.430 27.050 29.460 0.034 0.000 1.118 37 W HN -0.062 nan 8.180 nan 0.000 0.587 38 T N -1.514 112.992 114.554 -0.079 0.000 3.051 38 T HA -0.147 4.204 4.350 0.002 0.000 0.269 38 T C 1.473 176.301 174.700 0.214 0.000 1.127 38 T CA 1.322 63.486 62.100 0.108 0.000 1.107 38 T CB -0.521 68.385 68.868 0.064 0.000 0.898 38 T HN 0.468 nan 8.240 nan 0.000 0.517 39 Q N 1.113 120.993 119.800 0.133 0.000 2.364 39 Q HA -0.080 4.261 4.340 0.002 0.000 0.209 39 Q C 2.510 178.515 176.000 0.008 0.000 0.977 39 Q CA 0.980 56.881 55.803 0.163 0.000 0.885 39 Q CB -0.324 28.475 28.738 0.102 0.000 0.941 39 Q HN 0.769 nan 8.270 nan 0.000 0.464 40 R N -0.074 120.323 120.500 -0.171 0.000 2.200 40 R HA -0.133 4.208 4.340 0.002 0.000 0.234 40 R C 0.932 176.880 176.300 -0.587 0.000 1.127 40 R CA 1.345 57.211 56.100 -0.390 0.000 0.989 40 R CB -0.362 29.615 30.300 -0.538 0.000 0.869 40 R HN 0.177 nan 8.270 nan 0.000 0.459 41 F N -0.396 119.343 119.950 -0.351 0.000 2.789 41 F HA 0.230 4.758 4.527 0.002 0.000 0.300 41 F C 0.449 175.726 175.800 -0.872 0.000 1.132 41 F CA 0.039 57.640 58.000 -0.664 0.000 1.404 41 F CB 0.317 38.735 39.000 -0.969 0.000 1.114 41 F HN -0.108 nan 8.300 nan 0.000 0.584 42 F N -0.456 119.405 119.950 -0.148 0.000 2.835 42 F HA 0.265 4.793 4.527 0.002 0.000 0.342 42 F C 1.434 177.098 175.800 -0.226 0.000 1.202 42 F CA -0.815 56.922 58.000 -0.438 0.000 1.240 42 F CB -0.320 38.310 39.000 -0.617 0.000 1.005 42 F HN -0.179 nan 8.300 nan 0.000 0.507 43 E N 0.115 120.318 120.200 0.006 0.000 2.118 43 E HA -0.198 4.153 4.350 0.002 0.000 0.195 43 E C 2.227 178.899 176.600 0.118 0.000 0.992 43 E CA 1.681 58.112 56.400 0.052 0.000 0.804 43 E CB -0.396 29.312 29.700 0.014 0.000 0.741 43 E HN 0.411 nan 8.360 nan 0.000 0.458 44 S N 0.010 115.802 115.700 0.153 0.000 2.555 44 S HA -0.036 4.435 4.470 0.002 0.000 0.230 44 S C 1.571 176.408 174.600 0.395 0.000 0.978 44 S CA 0.027 58.363 58.200 0.227 0.000 0.934 44 S CB -0.329 62.996 63.200 0.209 0.000 0.766 44 S HN 0.002 nan 8.310 nan 0.000 0.533 45 F N 2.691 122.711 119.950 0.118 0.000 2.502 45 F HA 0.361 4.889 4.527 0.002 0.000 0.298 45 F C 1.972 177.803 175.800 0.052 0.000 1.111 45 F CA -0.124 57.926 58.000 0.084 0.000 1.445 45 F CB -0.875 38.177 39.000 0.086 0.000 1.081 45 F HN 0.548 nan 8.300 nan 0.000 0.558 46 G N -0.363 108.579 108.800 0.237 0.000 2.358 46 G HA2 -0.180 3.781 3.960 0.002 0.000 0.198 46 G HA3 -0.180 3.781 3.960 0.002 0.000 0.198 46 G C -1.187 173.779 174.900 0.110 0.000 1.220 46 G CA -0.433 44.747 45.100 0.134 0.000 1.187 46 G HN 0.107 nan 8.290 nan 0.000 0.544 47 D N 0.979 121.426 120.400 0.079 0.000 2.317 47 D HA 0.566 5.207 4.640 0.002 0.000 0.252 47 D C 0.998 177.336 176.300 0.064 0.000 1.174 47 D CA 0.031 54.067 54.000 0.061 0.000 0.866 47 D CB 0.508 41.332 40.800 0.040 0.000 1.127 47 D HN 0.486 nan 8.370 nan 0.000 0.467 48 L N 2.772 124.032 121.223 0.061 0.000 3.431 48 L HA 0.113 4.455 4.340 0.002 0.000 0.316 48 L C 1.535 178.428 176.870 0.039 0.000 1.305 48 L CA -0.209 54.665 54.840 0.056 0.000 0.995 48 L CB 0.366 42.470 42.059 0.075 0.000 1.411 48 L HN 0.281 nan 8.230 nan 0.000 0.610 49 S N -1.269 114.450 115.700 0.032 0.000 2.428 49 S HA -0.025 4.447 4.470 0.002 0.000 0.230 49 S C 1.080 175.691 174.600 0.017 0.000 1.014 49 S CA 0.884 59.099 58.200 0.025 0.000 0.957 49 S CB -0.425 62.788 63.200 0.022 0.000 0.784 49 S HN 0.551 nan 8.310 nan 0.000 0.499 50 T N -2.352 112.209 114.554 0.013 0.000 2.906 50 T HA 0.545 4.897 4.350 0.002 0.000 0.295 50 T C -2.758 171.941 174.700 -0.001 0.000 1.075 50 T CA -2.048 60.054 62.100 0.004 0.000 1.005 50 T CB 1.812 70.682 68.868 0.003 0.000 1.136 50 T HN -0.249 nan 8.240 nan 0.000 0.498 51 P HA -0.072 nan 4.420 nan 0.000 0.215 51 P C 0.659 177.950 177.300 -0.016 0.000 1.157 51 P CA 1.370 64.460 63.100 -0.018 0.000 0.874 51 P CB -0.125 31.561 31.700 -0.024 0.000 0.790 52 D N -0.357 120.035 120.400 -0.013 0.000 2.117 52 D HA -0.143 4.498 4.640 0.002 0.000 0.197 52 D C 2.059 178.354 176.300 -0.008 0.000 0.987 52 D CA 1.501 55.494 54.000 -0.013 0.000 0.829 52 D CB -0.814 39.979 40.800 -0.011 0.000 0.961 52 D HN 0.079 nan 8.370 nan 0.000 0.460 53 A N 0.545 123.365 122.820 -0.001 0.000 1.902 53 A HA -0.126 4.195 4.320 0.002 0.000 0.217 53 A C 2.374 179.964 177.584 0.009 0.000 1.181 53 A CA 1.061 53.102 52.037 0.006 0.000 0.623 53 A CB -0.828 18.180 19.000 0.014 0.000 0.818 53 A HN 0.147 nan 8.150 nan 0.000 0.443 54 V N 0.061 119.980 119.914 0.008 0.000 2.261 54 V HA -0.288 3.833 4.120 0.002 0.000 0.246 54 V C 2.631 178.722 176.094 -0.005 0.000 1.047 54 V CA 2.047 64.353 62.300 0.009 0.000 1.015 54 V CB -0.702 31.121 31.823 0.000 0.000 0.642 54 V HN 0.508 nan 8.190 nan 0.000 0.446 55 M N 0.513 120.103 119.600 -0.017 0.000 2.296 55 M HA -0.002 4.479 4.480 0.002 0.000 0.265 55 M C 2.092 178.376 176.300 -0.027 0.000 1.064 55 M CA 1.746 57.029 55.300 -0.028 0.000 1.109 55 M CB -1.575 31.003 32.600 -0.036 0.000 1.396 55 M HN 0.451 nan 8.290 nan 0.000 0.430 56 G N -0.148 108.640 108.800 -0.020 0.000 2.939 56 G HA2 -0.077 3.884 3.960 0.002 0.000 0.210 56 G HA3 -0.077 3.884 3.960 0.002 0.000 0.210 56 G C 0.687 175.574 174.900 -0.020 0.000 1.160 56 G CA -0.262 44.825 45.100 -0.021 0.000 0.770 56 G HN 0.386 nan 8.290 nan 0.000 0.543 57 N N 1.517 120.209 118.700 -0.013 0.000 2.434 57 N HA 0.071 4.812 4.740 0.002 0.000 0.268 57 N C -1.317 174.165 175.510 -0.047 0.000 1.256 57 N CA -1.276 51.765 53.050 -0.016 0.000 0.914 57 N CB 2.017 40.516 38.487 0.019 0.000 1.088 57 N HN -0.031 nan 8.380 nan 0.000 0.478 58 P HA -0.090 nan 4.420 nan 0.000 0.218 58 P C 0.729 177.942 177.300 -0.145 0.000 1.149 58 P CA 1.364 64.413 63.100 -0.084 0.000 0.817 58 P CB 0.410 32.066 31.700 -0.074 0.000 0.785 59 K N -0.544 119.710 120.400 -0.243 0.000 2.155 59 K HA -0.023 4.298 4.320 0.002 0.000 0.203 59 K C 2.027 178.363 176.600 -0.439 0.000 1.052 59 K CA 0.772 56.740 56.287 -0.531 0.000 0.948 59 K CB -0.607 31.288 32.500 -1.008 0.000 0.728 59 K HN -0.044 nan 8.250 nan 0.000 0.448 60 V N 1.807 121.635 119.914 -0.142 0.000 2.343 60 V HA -0.261 3.860 4.120 0.002 0.000 0.247 60 V C 2.021 178.111 176.094 -0.008 0.000 1.051 60 V CA 1.721 64.044 62.300 0.039 0.000 1.036 60 V CB -0.293 31.553 31.823 0.038 0.000 0.654 60 V HN 0.275 nan 8.190 nan 0.000 0.451 61 K N -0.039 120.335 120.400 -0.043 0.000 2.057 61 K HA -0.110 4.211 4.320 0.002 0.000 0.207 61 K C 2.237 178.823 176.600 -0.022 0.000 1.049 61 K CA 1.495 57.759 56.287 -0.037 0.000 0.931 61 K CB -0.344 32.130 32.500 -0.044 0.000 0.714 61 K HN 0.481 nan 8.250 nan 0.000 0.440 62 A N 0.544 123.346 122.820 -0.030 0.000 1.930 62 A HA -0.160 4.161 4.320 0.002 0.000 0.215 62 A C 1.894 179.530 177.584 0.086 0.000 1.176 62 A CA 1.351 53.389 52.037 0.001 0.000 0.632 62 A CB -0.572 18.406 19.000 -0.036 0.000 0.819 62 A HN 0.288 nan 8.150 nan 0.000 0.445 63 H N 0.140 119.199 119.070 -0.019 0.000 2.389 63 H HA -0.010 4.547 4.556 0.002 0.000 0.299 63 H C 2.166 177.538 175.328 0.074 0.000 1.081 63 H CA 1.409 57.505 56.048 0.081 0.000 1.345 63 H CB -0.669 29.226 29.762 0.221 0.000 1.393 63 H HN 0.324 nan 8.280 nan 0.000 0.520 64 G N 0.411 109.183 108.800 -0.048 0.000 2.440 64 G HA2 -0.313 3.649 3.960 0.002 0.000 0.218 64 G HA3 -0.313 3.649 3.960 0.002 0.000 0.218 64 G C 1.764 176.637 174.900 -0.044 0.000 1.154 64 G CA 0.848 45.888 45.100 -0.101 0.000 0.767 64 G HN 0.467 nan 8.290 nan 0.000 0.552 65 K N 0.374 120.775 120.400 0.001 0.000 2.097 65 K HA -0.026 4.295 4.320 0.002 0.000 0.205 65 K C 2.391 179.032 176.600 0.069 0.000 1.050 65 K CA 1.349 57.654 56.287 0.030 0.000 0.938 65 K CB -0.140 32.376 32.500 0.027 0.000 0.718 65 K HN 0.252 nan 8.250 nan 0.000 0.442 66 K N 0.172 120.625 120.400 0.089 0.000 2.025 66 K HA -0.070 4.251 4.320 0.002 0.000 0.207 66 K C 1.898 178.575 176.600 0.127 0.000 1.049 66 K CA 1.195 57.565 56.287 0.138 0.000 0.933 66 K CB 0.027 32.667 32.500 0.234 0.000 0.714 66 K HN -0.046 nan 8.250 nan 0.000 0.438 67 V N 1.054 120.991 119.914 0.039 0.000 2.255 67 V HA -0.249 3.873 4.120 0.002 0.000 0.247 67 V C 2.182 178.344 176.094 0.113 0.000 1.051 67 V CA 1.651 63.971 62.300 0.033 0.000 1.018 67 V CB -0.353 31.397 31.823 -0.121 0.000 0.641 67 V HN 0.290 nan 8.190 nan 0.000 0.445 68 L N 0.549 121.831 121.223 0.098 0.000 2.291 68 L HA 0.030 4.371 4.340 0.002 0.000 0.214 68 L C 2.360 179.420 176.870 0.317 0.000 1.120 68 L CA 1.740 56.700 54.840 0.201 0.000 0.799 68 L CB -0.917 41.229 42.059 0.144 0.000 0.925 68 L HN 0.347 nan 8.230 nan 0.000 0.446 69 G N -1.197 107.740 108.800 0.228 0.000 2.418 69 G HA2 -0.271 3.690 3.960 0.002 0.000 0.217 69 G HA3 -0.271 3.690 3.960 0.002 0.000 0.217 69 G C 1.667 176.715 174.900 0.246 0.000 1.158 69 G CA 0.696 45.934 45.100 0.230 0.000 0.771 69 G HN 0.497 nan 8.290 nan 0.000 0.545 70 A N 0.224 123.189 122.820 0.242 0.000 1.930 70 A HA 0.101 4.422 4.320 0.002 0.000 0.217 70 A C 2.155 179.948 177.584 0.348 0.000 1.175 70 A CA 1.468 53.664 52.037 0.266 0.000 0.627 70 A CB -0.518 18.651 19.000 0.281 0.000 0.815 70 A HN 0.392 nan 8.150 nan 0.000 0.443 71 F N 0.635 120.694 119.950 0.181 0.000 2.102 71 F HA -0.161 4.367 4.527 0.002 0.000 0.298 71 F C 2.721 178.553 175.800 0.053 0.000 1.105 71 F CA 1.872 59.946 58.000 0.123 0.000 1.239 71 F CB -0.412 38.609 39.000 0.034 0.000 0.991 71 F HN 0.226 nan 8.300 nan 0.000 0.474 72 S N 0.095 116.006 115.700 0.351 0.000 2.365 72 S HA -0.236 4.235 4.470 0.002 0.000 0.225 72 S C 1.733 176.380 174.600 0.078 0.000 1.039 72 S CA 1.918 60.267 58.200 0.248 0.000 1.033 72 S CB -0.606 62.948 63.200 0.591 0.000 0.887 72 S HN 0.500 nan 8.310 nan 0.000 0.447 73 D N 0.402 120.874 120.400 0.119 0.000 2.218 73 D HA -0.013 4.629 4.640 0.002 0.000 0.204 73 D C 1.967 178.286 176.300 0.032 0.000 0.976 73 D CA 1.077 55.123 54.000 0.077 0.000 0.853 73 D CB -0.883 39.962 40.800 0.075 0.000 0.939 73 D HN 0.543 nan 8.370 nan 0.000 0.481 74 G N 0.621 109.385 108.800 -0.059 0.000 2.484 74 G HA2 -0.136 3.825 3.960 0.002 0.000 0.218 74 G HA3 -0.136 3.825 3.960 0.002 0.000 0.218 74 G C 1.618 176.411 174.900 -0.178 0.000 1.130 74 G CA -0.029 44.979 45.100 -0.153 0.000 0.784 74 G HN 0.267 nan 8.290 nan 0.000 0.543 75 L N 0.465 121.507 121.223 -0.303 0.000 2.549 75 L HA 0.090 4.431 4.340 0.002 0.000 0.229 75 L C 2.750 179.481 176.870 -0.232 0.000 1.158 75 L CA 0.539 55.167 54.840 -0.353 0.000 0.842 75 L CB -0.014 41.729 42.059 -0.527 0.000 0.952 75 L HN 0.295 nan 8.230 nan 0.000 0.452 76 A N -1.778 120.923 122.820 -0.198 0.000 2.308 76 A HA 0.064 4.386 4.320 0.002 0.000 0.217 76 A C 0.529 177.804 177.584 -0.515 0.000 1.216 76 A CA 0.069 51.920 52.037 -0.310 0.000 0.864 76 A CB -0.425 18.378 19.000 -0.328 0.000 0.902 76 A HN 0.458 nan 8.150 nan 0.000 0.499 77 H N -0.864 118.101 119.070 -0.175 0.000 2.651 77 H HA 0.352 4.909 4.556 0.002 0.000 0.241 77 H C 0.934 176.167 175.328 -0.157 0.000 1.225 77 H CA -0.305 55.642 56.048 -0.168 0.000 0.942 77 H CB 0.144 29.777 29.762 -0.216 0.000 1.996 77 H HN 0.247 nan 8.280 nan 0.000 0.600 78 L N -0.181 120.990 121.223 -0.086 0.000 2.265 78 L HA -0.132 4.209 4.340 0.002 0.000 0.215 78 L C 1.155 177.986 176.870 -0.065 0.000 1.117 78 L CA 1.083 55.867 54.840 -0.094 0.000 0.782 78 L CB 0.064 42.046 42.059 -0.128 0.000 0.914 78 L HN 0.374 nan 8.230 nan 0.000 0.441 79 D N -0.408 119.959 120.400 -0.055 0.000 2.355 79 D HA -0.059 4.582 4.640 0.002 0.000 0.218 79 D C 0.592 176.873 176.300 -0.032 0.000 1.004 79 D CA 0.712 54.687 54.000 -0.042 0.000 0.880 79 D CB 0.022 40.797 40.800 -0.042 0.000 0.911 79 D HN 0.145 nan 8.370 nan 0.000 0.528 80 N N 0.037 118.721 118.700 -0.027 0.000 2.651 80 N HA 0.106 4.847 4.740 0.002 0.000 0.277 80 N C 0.830 176.301 175.510 -0.064 0.000 1.787 80 N CA -0.050 52.976 53.050 -0.040 0.000 0.818 80 N CB -0.022 38.447 38.487 -0.031 0.000 1.316 80 N HN -0.103 nan 8.380 nan 0.000 0.503 81 L N 0.032 121.228 121.223 -0.044 0.000 2.042 81 L HA -0.128 4.213 4.340 0.002 0.000 0.210 81 L C 2.059 178.939 176.870 0.016 0.000 1.076 81 L CA 1.131 55.971 54.840 -0.000 0.000 0.749 81 L CB -0.121 41.973 42.059 0.058 0.000 0.893 81 L HN 0.241 nan 8.230 nan 0.000 0.432 82 K N 0.147 120.525 120.400 -0.036 0.000 2.032 82 K HA -0.143 4.178 4.320 0.002 0.000 0.209 82 K C 2.028 178.607 176.600 -0.035 0.000 1.048 82 K CA 1.600 57.849 56.287 -0.064 0.000 0.927 82 K CB -0.608 31.761 32.500 -0.218 0.000 0.712 82 K HN 0.356 nan 8.250 nan 0.000 0.441 83 G N -1.132 107.622 108.800 -0.076 0.000 2.421 83 G HA2 -0.168 3.793 3.960 0.002 0.000 0.217 83 G HA3 -0.168 3.793 3.960 0.002 0.000 0.217 83 G C 1.452 176.259 174.900 -0.155 0.000 1.143 83 G CA 1.074 46.126 45.100 -0.079 0.000 0.784 83 G HN 0.258 nan 8.290 nan 0.000 0.541 84 T N 0.820 115.209 114.554 -0.276 0.000 2.821 84 T HA -0.032 4.320 4.350 0.002 0.000 0.267 84 T C 1.409 175.779 174.700 -0.550 0.000 1.046 84 T CA 0.726 62.505 62.100 -0.535 0.000 1.139 84 T CB -0.238 68.140 68.868 -0.817 0.000 0.871 84 T HN 0.222 nan 8.240 nan 0.000 0.454 85 F N 0.634 120.516 119.950 -0.114 0.000 2.660 85 F HA 0.529 5.058 4.527 0.002 0.000 0.302 85 F C 1.879 177.663 175.800 -0.027 0.000 1.103 85 F CA -0.982 56.968 58.000 -0.084 0.000 1.340 85 F CB -0.598 38.333 39.000 -0.114 0.000 1.048 85 F HN 0.077 nan 8.300 nan 0.000 0.551 86 A N 0.242 123.124 122.820 0.102 0.000 1.877 86 A HA -0.221 4.100 4.320 0.002 0.000 0.216 86 A C 2.422 180.068 177.584 0.103 0.000 1.186 86 A CA 2.498 54.607 52.037 0.120 0.000 0.620 86 A CB -1.211 17.840 19.000 0.085 0.000 0.822 86 A HN 0.392 nan 8.150 nan 0.000 0.443 87 T N -2.812 111.785 114.554 0.071 0.000 2.904 87 T HA -0.028 4.324 4.350 0.002 0.000 0.267 87 T C 1.678 176.439 174.700 0.102 0.000 1.059 87 T CA 1.244 63.383 62.100 0.065 0.000 1.137 87 T CB -0.276 68.615 68.868 0.037 0.000 0.879 87 T HN 0.061 nan 8.240 nan 0.000 0.467 88 L N 1.680 122.994 121.223 0.152 0.000 2.093 88 L HA 0.109 4.450 4.340 0.002 0.000 0.208 88 L C 2.961 179.986 176.870 0.258 0.000 1.085 88 L CA 1.391 56.371 54.840 0.233 0.000 0.755 88 L CB -1.548 40.671 42.059 0.267 0.000 0.904 88 L HN 0.440 nan 8.230 nan 0.000 0.435 89 S N -0.660 115.144 115.700 0.174 0.000 2.356 89 S HA -0.205 4.266 4.470 0.002 0.000 0.223 89 S C 1.856 176.502 174.600 0.076 0.000 1.032 89 S CA 1.482 59.788 58.200 0.177 0.000 1.005 89 S CB -0.020 63.304 63.200 0.206 0.000 0.867 89 S HN 0.514 nan 8.310 nan 0.000 0.449 90 E N 0.236 120.467 120.200 0.051 0.000 2.077 90 E HA -0.155 4.196 4.350 0.002 0.000 0.193 90 E C 2.113 178.681 176.600 -0.053 0.000 0.989 90 E CA 1.359 57.747 56.400 -0.019 0.000 0.800 90 E CB -0.300 29.413 29.700 0.021 0.000 0.746 90 E HN 0.443 nan 8.360 nan 0.000 0.452 91 L N 0.561 121.788 121.223 0.006 0.000 2.017 91 L HA -0.189 4.152 4.340 0.002 0.000 0.208 91 L C 2.004 178.796 176.870 -0.131 0.000 1.073 91 L CA 1.962 56.768 54.840 -0.057 0.000 0.745 91 L CB -0.357 41.682 42.059 -0.034 0.000 0.894 91 L HN 0.087 nan 8.230 nan 0.000 0.432 92 H N -2.011 117.032 119.070 -0.045 0.000 2.422 92 H HA -0.195 4.362 4.556 0.002 0.000 0.298 92 H C 2.352 177.596 175.328 -0.140 0.000 1.098 92 H CA 1.862 57.922 56.048 0.020 0.000 1.315 92 H CB -0.519 29.424 29.762 0.301 0.000 1.382 92 H HN 0.561 nan 8.280 nan 0.000 0.523 93 C N 0.162 119.227 119.300 -0.391 0.000 2.631 93 C HA -0.074 4.387 4.460 0.002 0.000 0.283 93 C C 2.295 177.076 174.990 -0.349 0.000 1.295 93 C CA 0.952 59.545 59.018 -0.709 0.000 1.697 93 C CB -0.425 26.587 27.740 -1.214 0.000 2.128 93 C HN 0.532 nan 8.230 nan 0.000 0.503 94 D N 0.195 120.426 120.400 -0.281 0.000 2.149 94 D HA -0.031 4.610 4.640 0.002 0.000 0.201 94 D C 2.155 178.292 176.300 -0.272 0.000 0.972 94 D CA 1.221 55.126 54.000 -0.157 0.000 0.835 94 D CB -0.192 40.580 40.800 -0.046 0.000 0.966 94 D HN 0.415 nan 8.370 nan 0.000 0.476 95 K N -0.506 119.692 120.400 -0.337 0.000 2.262 95 K HA 0.272 4.593 4.320 0.002 0.000 0.200 95 K C 1.924 178.190 176.600 -0.557 0.000 1.058 95 K CA 0.227 56.297 56.287 -0.363 0.000 0.974 95 K CB 0.180 32.563 32.500 -0.196 0.000 0.910 95 K HN 0.023 nan 8.250 nan 0.000 0.484 96 L N 0.068 121.005 121.223 -0.477 0.000 2.477 96 L HA 0.112 4.453 4.340 0.002 0.000 0.220 96 L C -0.379 176.372 176.870 -0.198 0.000 1.106 96 L CA -0.018 54.625 54.840 -0.328 0.000 0.851 96 L CB -0.342 41.538 42.059 -0.298 0.000 0.994 96 L HN 0.367 nan 8.230 nan 0.000 0.462 97 H N -0.554 118.527 119.070 0.019 0.000 2.677 97 H HA -0.105 4.452 4.556 0.002 0.000 0.321 97 H C -0.417 175.008 175.328 0.161 0.000 1.171 97 H CA 0.157 56.257 56.048 0.088 0.000 1.139 97 H CB -2.086 27.732 29.762 0.093 0.000 1.515 97 H HN 0.048 nan 8.280 nan 0.000 0.423 98 V N 1.411 121.407 119.914 0.137 0.000 2.364 98 V HA 0.046 4.167 4.120 0.002 0.000 0.272 98 V C 0.998 177.076 176.094 -0.027 0.000 1.036 98 V CA -0.706 61.523 62.300 -0.118 0.000 0.880 98 V CB 1.780 33.413 31.823 -0.317 0.000 0.991 98 V HN 0.312 nan 8.190 nan 0.000 0.460 99 D N 8.071 128.466 120.400 -0.010 0.000 2.520 99 D HA 0.039 4.680 4.640 0.002 0.000 0.243 99 D C -1.425 174.596 176.300 -0.465 0.000 1.160 99 D CA -1.481 52.450 54.000 -0.115 0.000 0.877 99 D CB 1.748 42.556 40.800 0.012 0.000 1.150 99 D HN 0.246 nan 8.370 nan 0.000 0.494 100 P HA -0.121 nan 4.420 nan 0.000 0.225 100 P C 0.954 177.935 177.300 -0.532 0.000 1.148 100 P CA 0.673 63.272 63.100 -0.835 0.000 0.779 100 P CB 0.283 31.656 31.700 -0.544 0.000 0.780 101 E N 0.757 120.765 120.200 -0.320 0.000 2.204 101 E HA -0.202 4.149 4.350 0.002 0.000 0.195 101 E C 1.514 178.000 176.600 -0.191 0.000 0.990 101 E CA 1.429 57.724 56.400 -0.175 0.000 0.821 101 E CB -1.059 28.593 29.700 -0.081 0.000 0.750 101 E HN 0.243 nan 8.360 nan 0.000 0.477 102 N N -0.945 117.573 118.700 -0.303 0.000 2.205 102 N HA -0.134 4.608 4.740 0.002 0.000 0.186 102 N C 0.977 176.391 175.510 -0.160 0.000 1.015 102 N CA 1.232 54.139 53.050 -0.238 0.000 0.862 102 N CB -0.176 38.141 38.487 -0.285 0.000 0.986 102 N HN 0.167 nan 8.380 nan 0.000 0.429 103 F N 0.904 120.799 119.950 -0.092 0.000 2.259 103 F HA 0.052 4.580 4.527 0.002 0.000 0.298 103 F C 2.133 177.887 175.800 -0.076 0.000 1.088 103 F CA 0.650 58.588 58.000 -0.102 0.000 1.358 103 F CB -0.497 38.420 39.000 -0.139 0.000 1.040 103 F HN -0.047 nan 8.300 nan 0.000 0.505 104 R N 0.140 120.687 120.500 0.078 0.000 2.066 104 R HA -0.074 4.268 4.340 0.002 0.000 0.232 104 R C 2.235 178.526 176.300 -0.015 0.000 1.131 104 R CA 1.136 57.254 56.100 0.030 0.000 0.955 104 R CB -0.692 29.608 30.300 0.001 0.000 0.851 104 R HN 0.272 nan 8.270 nan 0.000 0.432 105 L N 0.464 121.635 121.223 -0.087 0.000 2.046 105 L HA -0.204 4.138 4.340 0.002 0.000 0.208 105 L C 2.408 179.242 176.870 -0.060 0.000 1.077 105 L CA 0.830 55.558 54.840 -0.187 0.000 0.747 105 L CB -0.473 41.352 42.059 -0.389 0.000 0.896 105 L HN 0.196 nan 8.230 nan 0.000 0.432 106 L N 0.240 121.457 121.223 -0.011 0.000 2.046 106 L HA -0.065 4.277 4.340 0.002 0.000 0.208 106 L C 2.364 179.236 176.870 0.003 0.000 1.077 106 L CA 2.067 56.915 54.840 0.014 0.000 0.747 106 L CB -1.095 40.985 42.059 0.036 0.000 0.896 106 L HN 0.137 nan 8.230 nan 0.000 0.432 107 G N -0.450 108.363 108.800 0.022 0.000 2.491 107 G HA2 -0.351 3.610 3.960 0.002 0.000 0.218 107 G HA3 -0.351 3.610 3.960 0.002 0.000 0.218 107 G C 1.454 176.387 174.900 0.054 0.000 1.180 107 G CA 1.001 46.124 45.100 0.038 0.000 0.774 107 G HN 0.476 nan 8.290 nan 0.000 0.562 108 N N 0.244 118.979 118.700 0.059 0.000 2.188 108 N HA -0.074 4.667 4.740 0.002 0.000 0.184 108 N C 2.352 177.911 175.510 0.083 0.000 1.018 108 N CA 0.997 54.097 53.050 0.084 0.000 0.858 108 N CB -0.436 38.103 38.487 0.087 0.000 0.989 108 N HN 0.204 nan 8.380 nan 0.000 0.426 109 V N 1.630 121.592 119.914 0.080 0.000 2.343 109 V HA -0.187 3.934 4.120 0.002 0.000 0.247 109 V C 2.401 178.500 176.094 0.008 0.000 1.051 109 V CA 1.033 63.374 62.300 0.069 0.000 1.036 109 V CB -0.558 31.314 31.823 0.082 0.000 0.654 109 V HN 0.197 nan 8.190 nan 0.000 0.451 110 L N 0.058 121.269 121.223 -0.020 0.000 2.042 110 L HA -0.146 4.196 4.340 0.002 0.000 0.210 110 L C 2.331 179.162 176.870 -0.065 0.000 1.076 110 L CA 1.935 56.733 54.840 -0.071 0.000 0.749 110 L CB -0.567 41.408 42.059 -0.140 0.000 0.893 110 L HN 0.131 nan 8.230 nan 0.000 0.432 111 V N -1.391 118.523 119.914 0.000 0.000 2.427 111 V HA -0.311 3.810 4.120 0.002 0.000 0.248 111 V C 2.604 178.641 176.094 -0.094 0.000 1.051 111 V CA 1.744 64.053 62.300 0.016 0.000 1.048 111 V CB -0.592 31.341 31.823 0.183 0.000 0.666 111 V HN 0.647 nan 8.190 nan 0.000 0.456 112 C N -0.803 118.484 119.300 -0.021 0.000 2.440 112 C HA -0.084 4.377 4.460 0.002 0.000 0.278 112 C C 2.724 177.682 174.990 -0.053 0.000 1.295 112 C CA 0.745 59.752 59.018 -0.017 0.000 1.738 112 C CB -0.717 27.041 27.740 0.031 0.000 1.987 112 C HN 0.441 nan 8.230 nan 0.000 0.492 113 V N 0.834 120.708 119.914 -0.066 0.000 2.427 113 V HA -0.177 3.945 4.120 0.002 0.000 0.248 113 V C 2.300 178.356 176.094 -0.065 0.000 1.051 113 V CA 1.649 63.925 62.300 -0.039 0.000 1.048 113 V CB -0.543 31.237 31.823 -0.072 0.000 0.666 113 V HN 0.549 nan 8.190 nan 0.000 0.456 114 L N 0.115 121.192 121.223 -0.243 0.000 2.083 114 L HA -0.169 4.172 4.340 0.002 0.000 0.209 114 L C 2.719 179.328 176.870 -0.436 0.000 1.083 114 L CA 1.591 56.230 54.840 -0.336 0.000 0.752 114 L CB -0.788 40.919 42.059 -0.587 0.000 0.899 114 L HN 0.365 nan 8.230 nan 0.000 0.433 115 A N -0.667 121.751 122.820 -0.669 0.000 1.898 115 A HA -0.291 4.030 4.320 0.002 0.000 0.216 115 A C 2.128 179.694 177.584 -0.030 0.000 1.181 115 A CA 1.840 53.666 52.037 -0.352 0.000 0.620 115 A CB -0.949 17.969 19.000 -0.137 0.000 0.819 115 A HN 0.550 nan 8.150 nan 0.000 0.442 116 H N -1.844 117.158 119.070 -0.113 0.000 2.352 116 H HA -0.184 4.373 4.556 0.002 0.000 0.299 116 H C 2.137 177.371 175.328 -0.157 0.000 1.097 116 H CA 1.919 57.905 56.048 -0.103 0.000 1.311 116 H CB -0.095 29.605 29.762 -0.103 0.000 1.377 116 H HN 0.645 nan 8.280 nan 0.000 0.504 117 H N -1.375 117.679 119.070 -0.026 0.000 2.372 117 H HA -0.079 4.478 4.556 0.002 0.000 0.301 117 H C 1.205 176.309 175.328 -0.373 0.000 1.065 117 H CA 1.384 57.270 56.048 -0.270 0.000 1.364 117 H CB 0.157 29.564 29.762 -0.592 0.000 1.406 117 H HN 0.400 nan 8.280 nan 0.000 0.521 118 F N 0.075 120.080 119.950 0.091 0.000 2.749 118 F HA 0.172 4.700 4.527 0.002 0.000 0.300 118 F C 1.964 177.816 175.800 0.087 0.000 1.103 118 F CA 0.503 58.551 58.000 0.081 0.000 1.342 118 F CB 0.074 39.131 39.000 0.094 0.000 1.098 118 F HN 0.222 nan 8.300 nan 0.000 0.586 119 G N 1.337 110.259 108.800 0.203 0.000 2.690 119 G HA2 -0.434 3.527 3.960 0.002 0.000 0.334 119 G HA3 -0.434 3.527 3.960 0.002 0.000 0.334 119 G C 1.622 176.636 174.900 0.190 0.000 1.250 119 G CA 0.893 46.076 45.100 0.139 0.000 0.994 119 G HN 0.238 nan 8.290 nan 0.000 0.549 120 K N 1.012 121.495 120.400 0.138 0.000 2.211 120 K HA -0.082 4.240 4.320 0.002 0.000 0.204 120 K C 2.301 178.984 176.600 0.137 0.000 1.047 120 K CA 1.500 57.857 56.287 0.116 0.000 0.935 120 K CB -0.195 32.354 32.500 0.082 0.000 0.728 120 K HN 0.701 nan 8.250 nan 0.000 0.452 121 E N -0.103 120.208 120.200 0.184 0.000 2.347 121 E HA -0.101 4.251 4.350 0.002 0.000 0.196 121 E C 0.015 176.719 176.600 0.173 0.000 1.008 121 E CA 0.096 56.591 56.400 0.158 0.000 0.852 121 E CB 0.046 29.854 29.700 0.179 0.000 0.783 121 E HN 0.078 nan 8.360 nan 0.000 0.505 122 F N 2.408 122.406 119.950 0.080 0.000 2.733 122 F HA 0.062 4.590 4.527 0.002 0.000 0.344 122 F C 0.416 176.249 175.800 0.056 0.000 1.179 122 F CA -0.362 57.672 58.000 0.057 0.000 1.316 122 F CB -0.571 38.485 39.000 0.094 0.000 1.577 122 F HN -0.215 nan 8.300 nan 0.000 0.591 123 T N 0.545 115.047 114.554 -0.085 0.000 2.795 123 T HA 0.082 4.433 4.350 0.002 0.000 0.314 123 T C -1.422 173.166 174.700 -0.187 0.000 1.069 123 T CA -1.150 60.898 62.100 -0.088 0.000 1.071 123 T CB 0.654 69.488 68.868 -0.057 0.000 0.988 123 T HN 0.130 nan 8.240 nan 0.000 0.543 124 P HA -0.060 nan 4.420 nan 0.000 0.216 124 P C -1.422 175.813 177.300 -0.108 0.000 1.157 124 P CA 1.487 64.536 63.100 -0.086 0.000 0.880 124 P CB -1.247 30.435 31.700 -0.031 0.000 0.791 125 P HA -0.075 nan 4.420 nan 0.000 0.217 125 P C 1.619 178.856 177.300 -0.104 0.000 1.151 125 P CA 0.921 63.975 63.100 -0.076 0.000 0.828 125 P CB -0.426 31.241 31.700 -0.054 0.000 0.788 126 V N 0.093 119.908 119.914 -0.165 0.000 2.343 126 V HA -0.268 3.853 4.120 0.002 0.000 0.247 126 V C 2.730 178.674 176.094 -0.250 0.000 1.051 126 V CA 1.895 64.090 62.300 -0.175 0.000 1.036 126 V CB -1.205 30.483 31.823 -0.226 0.000 0.654 126 V HN 0.196 nan 8.190 nan 0.000 0.451 127 Q N 0.167 119.646 119.800 -0.535 0.000 2.061 127 Q HA -0.239 4.102 4.340 0.002 0.000 0.204 127 Q C 2.268 178.260 176.000 -0.013 0.000 0.984 127 Q CA 2.198 57.775 55.803 -0.377 0.000 0.846 127 Q CB -0.320 28.251 28.738 -0.279 0.000 0.902 127 Q HN 0.607 nan 8.270 nan 0.000 0.421 128 A N 0.759 123.557 122.820 -0.035 0.000 1.940 128 A HA -0.149 4.172 4.320 0.002 0.000 0.219 128 A C 2.274 179.871 177.584 0.021 0.000 1.176 128 A CA 1.807 53.850 52.037 0.011 0.000 0.631 128 A CB -0.966 18.029 19.000 -0.007 0.000 0.814 128 A HN 0.593 nan 8.150 nan 0.000 0.446 129 A N -1.634 121.184 122.820 -0.003 0.000 1.898 129 A HA -0.068 4.253 4.320 0.002 0.000 0.216 129 A C 2.086 179.639 177.584 -0.051 0.000 1.181 129 A CA 1.493 53.500 52.037 -0.049 0.000 0.620 129 A CB -0.778 18.164 19.000 -0.097 0.000 0.819 129 A HN 0.574 nan 8.150 nan 0.000 0.442 130 Y N 0.296 120.627 120.300 0.052 0.000 2.293 130 Y HA -0.200 4.351 4.550 0.002 0.000 0.291 130 Y C 2.834 178.815 175.900 0.135 0.000 1.137 130 Y CA 1.685 59.869 58.100 0.140 0.000 1.202 130 Y CB -0.014 38.614 38.460 0.280 0.000 0.990 130 Y HN 0.328 nan 8.280 nan 0.000 0.537 131 Q N 0.481 120.423 119.800 0.237 0.000 2.124 131 Q HA -0.197 4.145 4.340 0.002 0.000 0.202 131 Q C 1.974 178.037 176.000 0.105 0.000 0.977 131 Q CA 1.401 57.304 55.803 0.166 0.000 0.850 131 Q CB -0.278 28.535 28.738 0.126 0.000 0.901 131 Q HN 0.531 nan 8.270 nan 0.000 0.429 132 K N 0.039 120.475 120.400 0.060 0.000 2.097 132 K HA -0.062 4.259 4.320 0.002 0.000 0.205 132 K C 2.237 178.843 176.600 0.010 0.000 1.050 132 K CA 1.014 57.317 56.287 0.027 0.000 0.938 132 K CB -0.042 32.458 32.500 -0.001 0.000 0.718 132 K HN -0.014 nan 8.250 nan 0.000 0.442 133 V N 1.077 120.984 119.914 -0.012 0.000 2.295 133 V HA -0.218 3.903 4.120 0.002 0.000 0.246 133 V C 2.276 178.404 176.094 0.057 0.000 1.049 133 V CA 1.499 63.774 62.300 -0.041 0.000 1.024 133 V CB -0.282 31.453 31.823 -0.147 0.000 0.648 133 V HN 0.083 nan 8.190 nan 0.000 0.447 134 V N 0.041 120.059 119.914 0.173 0.000 2.427 134 V HA -0.226 3.895 4.120 0.002 0.000 0.248 134 V C 2.633 178.796 176.094 0.114 0.000 1.051 134 V CA 1.936 64.367 62.300 0.218 0.000 1.048 134 V CB -0.824 31.137 31.823 0.230 0.000 0.666 134 V HN 0.563 nan 8.190 nan 0.000 0.456 135 A N 0.196 123.065 122.820 0.082 0.000 1.898 135 A HA -0.050 4.271 4.320 0.002 0.000 0.216 135 A C 2.409 180.007 177.584 0.024 0.000 1.181 135 A CA 1.774 53.842 52.037 0.051 0.000 0.620 135 A CB -1.141 17.887 19.000 0.048 0.000 0.819 135 A HN 0.517 nan 8.150 nan 0.000 0.442 136 G N -0.450 108.356 108.800 0.010 0.000 2.418 136 G HA2 -0.137 3.824 3.960 0.002 0.000 0.217 136 G HA3 -0.137 3.824 3.960 0.002 0.000 0.217 136 G C 1.511 176.388 174.900 -0.038 0.000 1.158 136 G CA 1.297 46.389 45.100 -0.014 0.000 0.771 136 G HN 0.312 nan 8.290 nan 0.000 0.545 137 V N 1.540 121.415 119.914 -0.064 0.000 2.343 137 V HA -0.122 3.999 4.120 0.002 0.000 0.247 137 V C 3.330 179.283 176.094 -0.235 0.000 1.051 137 V CA 1.978 64.168 62.300 -0.183 0.000 1.036 137 V CB -0.863 30.846 31.823 -0.190 0.000 0.654 137 V HN 0.487 nan 8.190 nan 0.000 0.451 138 A N 0.403 123.164 122.820 -0.100 0.000 1.883 138 A HA -0.306 4.015 4.320 0.002 0.000 0.217 138 A C 2.049 179.617 177.584 -0.027 0.000 1.186 138 A CA 2.488 54.497 52.037 -0.047 0.000 0.624 138 A CB -0.918 18.124 19.000 0.070 0.000 0.822 138 A HN 0.695 nan 8.150 nan 0.000 0.444 139 N N -0.131 118.565 118.700 -0.007 0.000 2.166 139 N HA -0.047 4.694 4.740 0.002 0.000 0.186 139 N C 1.935 177.467 175.510 0.037 0.000 1.019 139 N CA 0.946 54.011 53.050 0.026 0.000 0.856 139 N CB -0.240 38.262 38.487 0.024 0.000 0.993 139 N HN 0.511 nan 8.380 nan 0.000 0.426 140 A N 1.115 123.929 122.820 -0.010 0.000 1.933 140 A HA -0.066 4.255 4.320 0.002 0.000 0.218 140 A C 2.085 179.687 177.584 0.030 0.000 1.175 140 A CA 0.964 53.021 52.037 0.033 0.000 0.628 140 A CB -0.602 18.448 19.000 0.082 0.000 0.814 140 A HN 0.199 nan 8.150 nan 0.000 0.444 141 L N -1.167 119.946 121.223 -0.184 0.000 2.275 141 L HA -0.104 4.237 4.340 0.002 0.000 0.215 141 L C 2.650 179.576 176.870 0.093 0.000 1.119 141 L CA 0.835 55.492 54.840 -0.305 0.000 0.790 141 L CB -0.190 41.223 42.059 -1.076 0.000 0.919 141 L HN 0.446 nan 8.230 nan 0.000 0.443 142 A N -2.145 120.766 122.820 0.151 0.000 2.267 142 A HA -0.107 4.214 4.320 0.002 0.000 0.213 142 A C 2.045 179.811 177.584 0.303 0.000 1.192 142 A CA 0.031 52.173 52.037 0.174 0.000 0.851 142 A CB -0.650 18.350 19.000 -0.000 0.000 0.881 142 A HN 0.435 nan 8.150 nan 0.000 0.494 143 H N 0.440 119.619 119.070 0.181 0.000 2.423 143 H HA 0.006 4.563 4.556 0.002 0.000 0.297 143 H C 0.585 176.029 175.328 0.193 0.000 1.075 143 H CA 1.271 57.410 56.048 0.151 0.000 1.342 143 H CB 0.248 30.069 29.762 0.098 0.000 1.395 143 H HN 0.191 nan 8.280 nan 0.000 0.530 144 K N 0.702 121.177 120.400 0.124 0.000 2.417 144 K HA 0.015 4.336 4.320 0.002 0.000 0.196 144 K C -0.438 176.229 176.600 0.113 0.000 1.023 144 K CA -0.231 56.078 56.287 0.036 0.000 1.122 144 K CB -0.268 32.278 32.500 0.075 0.000 0.850 144 K HN 0.217 nan 8.250 nan 0.000 0.521 145 Y N 1.766 122.073 120.300 0.010 0.000 2.480 145 Y HA 0.012 4.564 4.550 0.002 0.000 0.338 145 Y C 1.149 177.033 175.900 -0.027 0.000 1.220 145 Y CA 0.205 58.276 58.100 -0.050 0.000 1.430 145 Y CB 0.407 38.857 38.460 -0.016 0.000 1.311 145 Y HN 0.295 nan 8.280 nan 0.000 0.575 146 H N 0.000 119.133 119.070 0.105 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.084 56.048 0.060 0.000 1.023 146 H CB 0.000 29.769 29.762 0.012 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496