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 2h89_1_C DATA FIRST_RESID 2 DATA SEQUENCE ATTAKEEMAR FWEKNTKSSR PLSPHISIYK WSLPMAMSIT HRGTGVALSL DATA SEQUENCE GVSLFSLAAL LLPEQFPHYV AVVKSLSLSP ALIYSAKFAL VFPLSYHTWN DATA SEQUENCE GIRHLVWDMG KGFKLSQVEQ SGVVVLILTL LSSAAIASE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.586 177.584 0.004 0.000 1.274 2 A CA 0.000 52.038 52.037 0.002 0.000 0.836 2 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 3 T N -0.356 114.201 114.554 0.005 0.000 2.849 3 T HA 0.640 4.990 4.350 -0.001 0.000 0.284 3 T C 0.700 175.403 174.700 0.006 0.000 1.004 3 T CA 0.433 62.538 62.100 0.008 0.000 1.021 3 T CB 0.929 69.804 68.868 0.012 0.000 1.013 3 T HN 1.960 nan 8.240 nan 0.000 0.527 4 T N -1.393 113.166 114.554 0.009 0.000 2.881 4 T HA 0.596 4.946 4.350 -0.001 0.000 0.278 4 T C 1.748 176.453 174.700 0.008 0.000 0.982 4 T CA -0.472 61.632 62.100 0.007 0.000 0.989 4 T CB 0.713 69.587 68.868 0.010 0.000 1.058 4 T HN 0.865 nan 8.240 nan 0.000 0.529 5 A N 0.794 123.616 122.820 0.003 0.000 1.940 5 A HA -0.052 4.267 4.320 -0.001 0.000 0.219 5 A C 2.334 179.927 177.584 0.016 0.000 1.176 5 A CA 1.510 53.547 52.037 -0.000 0.000 0.631 5 A CB -0.824 18.173 19.000 -0.006 0.000 0.814 5 A HN 0.913 nan 8.150 nan 0.000 0.446 6 K N -0.446 119.969 120.400 0.024 0.000 2.228 6 K HA -0.065 4.255 4.320 -0.001 0.000 0.202 6 K C 1.778 178.410 176.600 0.054 0.000 1.051 6 K CA 1.212 57.524 56.287 0.042 0.000 0.960 6 K CB -0.064 32.457 32.500 0.035 0.000 0.743 6 K HN 0.626 nan 8.250 nan 0.000 0.458 7 E N 0.752 120.976 120.200 0.040 0.000 2.152 7 E HA -0.157 4.193 4.350 -0.001 0.000 0.192 7 E C 1.591 178.224 176.600 0.056 0.000 0.983 7 E CA 0.854 57.281 56.400 0.045 0.000 0.818 7 E CB 0.119 29.837 29.700 0.030 0.000 0.758 7 E HN 0.365 nan 8.360 nan 0.000 0.467 8 E N 0.554 120.781 120.200 0.046 0.000 2.112 8 E HA -0.071 4.279 4.350 -0.001 0.000 0.190 8 E C 2.101 178.750 176.600 0.083 0.000 0.979 8 E CA 0.715 57.143 56.400 0.046 0.000 0.814 8 E CB 0.030 29.733 29.700 0.005 0.000 0.762 8 E HN 0.224 nan 8.360 nan 0.000 0.460 9 M N 0.603 120.257 119.600 0.090 0.000 2.086 9 M HA -0.118 4.362 4.480 -0.001 0.000 0.261 9 M C 2.570 179.067 176.300 0.327 0.000 1.067 9 M CA 1.478 56.878 55.300 0.168 0.000 1.116 9 M CB -0.303 32.397 32.600 0.166 0.000 1.348 9 M HN 0.109 nan 8.290 nan 0.000 0.407 10 A N 0.227 123.192 122.820 0.242 0.000 1.972 10 A HA -0.178 4.142 4.320 -0.001 0.000 0.219 10 A C 2.230 179.938 177.584 0.207 0.000 1.169 10 A CA 1.724 53.901 52.037 0.234 0.000 0.635 10 A CB -0.720 18.361 19.000 0.135 0.000 0.810 10 A HN 0.498 nan 8.150 nan 0.000 0.446 11 R N -1.860 118.736 120.500 0.160 0.000 2.200 11 R HA 0.008 4.348 4.340 -0.001 0.000 0.208 11 R C 1.780 178.147 176.300 0.111 0.000 1.033 11 R CA 0.918 57.085 56.100 0.112 0.000 1.000 11 R CB -0.280 30.068 30.300 0.079 0.000 0.906 11 R HN 0.509 nan 8.270 nan 0.000 0.462 12 F N -0.057 119.873 119.950 -0.032 0.000 2.113 12 F HA -0.099 4.428 4.527 -0.001 0.000 0.297 12 F C 1.149 176.840 175.800 -0.182 0.000 1.103 12 F CA 1.420 59.316 58.000 -0.172 0.000 1.248 12 F CB -0.419 38.380 39.000 -0.336 0.000 0.999 12 F HN -0.023 nan 8.300 nan 0.000 0.475 13 W N 0.780 122.010 121.300 -0.118 0.000 2.436 13 W HA -0.062 4.597 4.660 -0.001 0.000 0.284 13 W C 2.549 178.958 176.519 -0.182 0.000 1.225 13 W CA 0.935 58.132 57.345 -0.247 0.000 1.271 13 W CB -0.508 28.936 29.460 -0.027 0.000 1.114 13 W HN 0.012 nan 8.180 nan 0.000 0.559 14 E N 1.407 121.676 120.200 0.116 0.000 2.085 14 E HA -0.250 4.100 4.350 -0.001 0.000 0.194 14 E C 1.895 178.490 176.600 -0.009 0.000 0.994 14 E CA 1.521 57.955 56.400 0.058 0.000 0.801 14 E CB -0.224 29.514 29.700 0.063 0.000 0.743 14 E HN 0.314 nan 8.360 nan 0.000 0.453 15 K N -0.260 120.103 120.400 -0.062 0.000 2.067 15 K HA -0.040 4.280 4.320 -0.001 0.000 0.203 15 K C 1.847 178.371 176.600 -0.126 0.000 1.048 15 K CA 0.880 57.119 56.287 -0.081 0.000 0.954 15 K CB 0.026 32.479 32.500 -0.078 0.000 0.737 15 K HN -0.005 nan 8.250 nan 0.000 0.444 16 N N 0.565 119.115 118.700 -0.250 0.000 2.270 16 N HA -0.099 4.641 4.740 -0.001 0.000 0.181 16 N C 1.660 177.090 175.510 -0.133 0.000 1.016 16 N CA 1.730 54.622 53.050 -0.263 0.000 0.870 16 N CB -0.181 37.976 38.487 -0.550 0.000 0.979 16 N HN 0.424 nan 8.380 nan 0.000 0.431 17 T N -0.633 113.881 114.554 -0.066 0.000 3.035 17 T HA -0.050 4.299 4.350 -0.001 0.000 0.268 17 T C 1.357 176.058 174.700 0.001 0.000 1.109 17 T CA 0.766 62.876 62.100 0.016 0.000 1.119 17 T CB -0.087 68.826 68.868 0.076 0.000 0.900 17 T HN 0.407 nan 8.240 nan 0.000 0.503 18 K N 1.350 121.740 120.400 -0.016 0.000 2.414 18 K HA 0.336 4.656 4.320 -0.001 0.000 0.204 18 K C 0.845 177.435 176.600 -0.017 0.000 1.026 18 K CA -0.397 55.884 56.287 -0.011 0.000 1.108 18 K CB 0.518 33.014 32.500 -0.007 0.000 0.855 18 K HN 0.355 nan 8.250 nan 0.000 0.517 19 S N 0.541 116.224 115.700 -0.028 0.000 2.694 19 S HA 0.183 4.653 4.470 -0.001 0.000 0.278 19 S C 0.768 175.359 174.600 -0.016 0.000 1.152 19 S CA -0.178 58.006 58.200 -0.027 0.000 1.010 19 S CB 1.261 64.435 63.200 -0.043 0.000 1.104 19 S HN 0.260 nan 8.310 nan 0.000 0.547 20 S N -1.002 114.691 115.700 -0.013 0.000 2.602 20 S HA 0.342 4.812 4.470 -0.001 0.000 0.240 20 S C 0.213 174.810 174.600 -0.004 0.000 0.992 20 S CA -0.793 57.404 58.200 -0.005 0.000 0.971 20 S CB -0.391 62.807 63.200 -0.003 0.000 0.855 20 S HN 0.621 nan 8.310 nan 0.000 0.481 21 R N 3.164 123.657 120.500 -0.011 0.000 2.491 21 R HA 0.367 4.707 4.340 -0.001 0.000 0.283 21 R C -2.088 174.214 176.300 0.003 0.000 1.072 21 R CA -1.115 54.980 56.100 -0.009 0.000 1.048 21 R CB 0.092 30.377 30.300 -0.024 0.000 0.983 21 R HN 0.389 nan 8.270 nan 0.000 0.450 22 P HA 0.148 nan 4.420 nan 0.000 0.278 22 P C -1.127 176.195 177.300 0.037 0.000 1.258 22 P CA -0.649 62.465 63.100 0.025 0.000 0.811 22 P CB 0.874 32.588 31.700 0.023 0.000 1.063 23 L N 1.659 122.917 121.223 0.057 0.000 2.264 23 L HA 0.250 4.590 4.340 -0.001 0.000 0.289 23 L C 0.454 177.380 176.870 0.094 0.000 1.044 23 L CA -0.089 54.802 54.840 0.085 0.000 0.807 23 L CB 0.782 42.913 42.059 0.120 0.000 1.192 23 L HN 0.517 nan 8.230 nan 0.000 0.425 24 S N 6.422 122.178 115.700 0.093 0.000 2.552 24 S HA 0.288 4.758 4.470 -0.001 0.000 0.289 24 S C -2.064 172.616 174.600 0.133 0.000 1.304 24 S CA -1.002 57.252 58.200 0.090 0.000 1.063 24 S CB -0.170 63.079 63.200 0.082 0.000 0.848 24 S HN 0.613 nan 8.310 nan 0.000 0.499 25 P HA 0.135 nan 4.420 nan 0.000 0.271 25 P C 0.182 177.516 177.300 0.057 0.000 1.238 25 P CA 0.014 63.096 63.100 -0.030 0.000 0.794 25 P CB 0.434 32.108 31.700 -0.044 0.000 0.959 26 H N -0.590 118.513 119.070 0.055 0.000 5.092 26 H HA 0.109 4.665 4.556 -0.001 0.000 0.092 26 H C 1.642 177.006 175.328 0.060 0.000 1.289 26 H CA -0.212 55.860 56.048 0.041 0.000 0.630 26 H CB -0.673 29.077 29.762 -0.019 0.000 1.504 26 H HN 0.195 nan 8.280 nan 0.000 0.118 27 I N 2.873 123.544 120.570 0.169 0.000 2.236 27 I HA -0.276 3.894 4.170 -0.001 0.000 0.249 27 I C 2.385 178.573 176.117 0.118 0.000 1.102 27 I CA 2.183 63.562 61.300 0.131 0.000 1.365 27 I CB -0.465 37.659 38.000 0.208 0.000 1.051 27 I HN 0.552 nan 8.210 nan 0.000 0.420 28 S N -0.084 115.625 115.700 0.014 0.000 2.522 28 S HA -0.046 4.424 4.470 -0.001 0.000 0.227 28 S C 1.591 176.235 174.600 0.074 0.000 0.986 28 S CA 0.846 59.074 58.200 0.046 0.000 0.929 28 S CB -0.639 62.543 63.200 -0.029 0.000 0.769 28 S HN 0.578 nan 8.310 nan 0.000 0.529 29 I N -3.918 116.700 120.570 0.080 0.000 4.439 29 I HA 0.517 4.687 4.170 -0.001 0.000 0.331 29 I C -0.051 176.124 176.117 0.096 0.000 1.345 29 I CA -1.114 60.235 61.300 0.082 0.000 1.193 29 I CB -0.304 37.729 38.000 0.055 0.000 1.221 29 I HN 0.062 nan 8.210 nan 0.000 0.429 30 Y N 3.287 123.583 120.300 -0.008 0.000 2.309 30 Y HA 0.384 4.933 4.550 -0.001 0.000 0.327 30 Y C 0.854 176.718 175.900 -0.060 0.000 1.172 30 Y CA -0.436 57.629 58.100 -0.059 0.000 1.280 30 Y CB 0.704 39.083 38.460 -0.135 0.000 1.234 30 Y HN 0.080 nan 8.280 nan 0.000 0.512 31 K N 4.838 124.988 120.400 -0.417 0.000 2.298 31 K HA 0.101 4.421 4.320 -0.001 0.000 0.280 31 K C -1.195 175.391 176.600 -0.023 0.000 1.032 31 K CA -0.294 55.910 56.287 -0.138 0.000 0.958 31 K CB 0.473 32.853 32.500 -0.200 0.000 0.978 31 K HN 0.645 nan 8.250 nan 0.000 0.472 32 W N 1.611 122.941 121.300 0.050 0.000 2.332 32 W HA 0.261 4.921 4.660 -0.000 0.000 0.351 32 W C 0.294 176.855 176.519 0.070 0.000 1.195 32 W CA -0.085 57.317 57.345 0.095 0.000 1.334 32 W CB 1.356 30.867 29.460 0.085 0.000 1.206 32 W HN 0.679 nan 8.180 nan 0.000 0.637 33 S N 0.294 116.212 115.700 0.363 0.000 2.651 33 S HA 0.374 4.844 4.470 -0.001 0.000 0.279 33 S C -0.138 174.612 174.600 0.250 0.000 1.148 33 S CA -0.750 57.589 58.200 0.231 0.000 0.837 33 S CB 1.388 64.682 63.200 0.156 0.000 1.138 33 S HN 0.414 nan 8.310 nan 0.000 0.478 34 L N 1.760 123.091 121.223 0.180 0.000 1.976 34 L HA 0.208 4.547 4.340 -0.001 0.000 0.209 34 L C -1.085 175.904 176.870 0.198 0.000 1.071 34 L CA 1.841 56.785 54.840 0.173 0.000 0.746 34 L CB -1.968 40.168 42.059 0.129 0.000 0.890 34 L HN 0.601 nan 8.230 nan 0.000 0.432 35 P HA -0.257 nan 4.420 nan 0.000 0.215 35 P C 2.106 179.530 177.300 0.207 0.000 1.163 35 P CA 1.931 65.136 63.100 0.175 0.000 0.894 35 P CB -0.235 31.541 31.700 0.125 0.000 0.791 36 M N -1.001 118.724 119.600 0.207 0.000 2.108 36 M HA -0.213 4.267 4.480 -0.001 0.000 0.261 36 M C 1.875 178.404 176.300 0.381 0.000 1.066 36 M CA 2.371 57.806 55.300 0.225 0.000 1.107 36 M CB -0.456 32.238 32.600 0.157 0.000 1.356 36 M HN -0.110 nan 8.290 nan 0.000 0.406 37 A N 0.065 123.163 122.820 0.464 0.000 1.929 37 A HA -0.132 4.188 4.320 -0.001 0.000 0.216 37 A C 2.002 179.768 177.584 0.304 0.000 1.176 37 A CA 1.468 53.763 52.037 0.429 0.000 0.628 37 A CB -0.585 18.567 19.000 0.254 0.000 0.816 37 A HN 0.617 nan 8.150 nan 0.000 0.444 38 M N -0.886 118.893 119.600 0.298 0.000 2.319 38 M HA -0.085 4.394 4.480 -0.001 0.000 0.265 38 M C 2.419 178.960 176.300 0.401 0.000 1.068 38 M CA 1.328 56.842 55.300 0.356 0.000 1.118 38 M CB -0.120 32.681 32.600 0.335 0.000 1.395 38 M HN 0.520 nan 8.290 nan 0.000 0.435 39 S N 0.708 116.613 115.700 0.342 0.000 2.357 39 S HA -0.113 4.357 4.470 -0.001 0.000 0.221 39 S C 1.724 176.526 174.600 0.338 0.000 1.031 39 S CA 1.017 59.423 58.200 0.344 0.000 0.982 39 S CB -0.131 63.224 63.200 0.258 0.000 0.853 39 S HN 0.396 nan 8.310 nan 0.000 0.458 40 I N 1.701 122.457 120.570 0.309 0.000 2.252 40 I HA -0.064 4.105 4.170 -0.001 0.000 0.245 40 I C 2.181 178.440 176.117 0.237 0.000 1.102 40 I CA 1.789 63.250 61.300 0.268 0.000 1.385 40 I CB -1.128 37.058 38.000 0.310 0.000 1.064 40 I HN 0.223 nan 8.210 nan 0.000 0.414 41 T N -0.107 114.586 114.554 0.231 0.000 2.833 41 T HA -0.240 4.109 4.350 -0.001 0.000 0.269 41 T C 1.915 176.785 174.700 0.283 0.000 1.054 41 T CA 1.694 63.876 62.100 0.138 0.000 1.135 41 T CB -0.577 68.266 68.868 -0.042 0.000 0.869 41 T HN 0.532 nan 8.240 nan 0.000 0.466 42 H N 0.907 120.199 119.070 0.370 0.000 2.389 42 H HA -0.010 4.545 4.556 -0.001 0.000 0.299 42 H C 2.654 178.164 175.328 0.305 0.000 1.081 42 H CA 1.426 57.725 56.048 0.418 0.000 1.345 42 H CB 0.116 30.047 29.762 0.282 0.000 1.393 42 H HN 0.258 nan 8.280 nan 0.000 0.520 43 R N 0.197 120.813 120.500 0.194 0.000 2.073 43 R HA -0.057 4.283 4.340 -0.001 0.000 0.229 43 R C 2.577 178.914 176.300 0.063 0.000 1.120 43 R CA 1.283 57.436 56.100 0.089 0.000 0.967 43 R CB -0.480 29.892 30.300 0.120 0.000 0.862 43 R HN 0.296 nan 8.270 nan 0.000 0.436 44 G N -0.097 108.755 108.800 0.087 0.000 2.421 44 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.216 44 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.216 44 G C 1.509 176.423 174.900 0.024 0.000 1.171 44 G CA 1.330 46.460 45.100 0.050 0.000 0.775 44 G HN 0.553 nan 8.290 nan 0.000 0.543 45 T N -0.970 113.616 114.554 0.054 0.000 2.833 45 T HA 0.073 4.423 4.350 -0.001 0.000 0.269 45 T C 2.402 177.042 174.700 -0.100 0.000 1.054 45 T CA 1.583 63.701 62.100 0.030 0.000 1.135 45 T CB -0.536 68.425 68.868 0.155 0.000 0.869 45 T HN 0.255 nan 8.240 nan 0.000 0.466 46 G N 1.190 109.923 108.800 -0.111 0.000 2.433 46 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.216 46 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.216 46 G C 1.645 176.427 174.900 -0.198 0.000 1.186 46 G CA 0.845 45.742 45.100 -0.337 0.000 0.779 46 G HN 0.454 nan 8.290 nan 0.000 0.543 47 V N 1.599 121.458 119.914 -0.092 0.000 2.332 47 V HA -0.160 3.960 4.120 -0.001 0.000 0.248 47 V C 3.339 179.394 176.094 -0.064 0.000 1.055 47 V CA 2.169 64.432 62.300 -0.061 0.000 1.038 47 V CB -0.815 30.994 31.823 -0.023 0.000 0.651 47 V HN 0.488 nan 8.190 nan 0.000 0.450 48 A N -0.498 122.286 122.820 -0.060 0.000 1.898 48 A HA -0.139 4.180 4.320 -0.001 0.000 0.216 48 A C 2.212 179.750 177.584 -0.077 0.000 1.181 48 A CA 1.677 53.684 52.037 -0.051 0.000 0.620 48 A CB -0.526 18.454 19.000 -0.032 0.000 0.819 48 A HN 0.487 nan 8.150 nan 0.000 0.442 49 L N -0.679 120.467 121.223 -0.128 0.000 2.042 49 L HA -0.204 4.136 4.340 -0.001 0.000 0.210 49 L C 2.920 179.714 176.870 -0.127 0.000 1.076 49 L CA 1.607 56.353 54.840 -0.156 0.000 0.749 49 L CB -0.575 41.324 42.059 -0.267 0.000 0.893 49 L HN 0.373 nan 8.230 nan 0.000 0.432 50 S N -0.039 115.586 115.700 -0.126 0.000 2.353 50 S HA -0.147 4.323 4.470 -0.001 0.000 0.222 50 S C 1.936 176.505 174.600 -0.051 0.000 1.035 50 S CA 1.281 59.429 58.200 -0.087 0.000 1.025 50 S CB -0.251 62.902 63.200 -0.079 0.000 0.902 50 S HN 0.280 nan 8.310 nan 0.000 0.440 51 L N 0.649 121.846 121.223 -0.043 0.000 2.083 51 L HA -0.075 4.264 4.340 -0.001 0.000 0.209 51 L C 2.752 179.615 176.870 -0.011 0.000 1.083 51 L CA 1.239 56.066 54.840 -0.022 0.000 0.752 51 L CB -1.326 40.722 42.059 -0.017 0.000 0.899 51 L HN 0.413 nan 8.230 nan 0.000 0.433 52 G N 0.075 108.860 108.800 -0.025 0.000 2.446 52 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.217 52 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.217 52 G C 1.572 176.476 174.900 0.007 0.000 1.168 52 G CA 1.020 46.110 45.100 -0.017 0.000 0.771 52 G HN 0.212 nan 8.290 nan 0.000 0.551 53 V N 0.772 120.677 119.914 -0.016 0.000 2.626 53 V HA -0.114 4.005 4.120 -0.001 0.000 0.252 53 V C 2.987 179.125 176.094 0.073 0.000 1.067 53 V CA 2.014 64.326 62.300 0.019 0.000 1.081 53 V CB -0.055 31.752 31.823 -0.027 0.000 0.686 53 V HN 0.338 nan 8.190 nan 0.000 0.468 54 S N -0.372 115.348 115.700 0.033 0.000 2.395 54 S HA 0.086 4.556 4.470 -0.001 0.000 0.225 54 S C 1.803 176.422 174.600 0.033 0.000 1.027 54 S CA 0.792 59.007 58.200 0.024 0.000 0.965 54 S CB -0.146 63.055 63.200 0.002 0.000 0.812 54 S HN 0.452 nan 8.310 nan 0.000 0.482 55 L N 0.089 121.339 121.223 0.046 0.000 2.362 55 L HA -0.011 4.328 4.340 -0.001 0.000 0.219 55 L C 1.914 178.831 176.870 0.079 0.000 1.134 55 L CA 0.825 55.691 54.840 0.044 0.000 0.807 55 L CB -0.203 41.880 42.059 0.041 0.000 0.927 55 L HN 0.317 nan 8.230 nan 0.000 0.447 56 F N 0.068 119.984 119.950 -0.057 0.000 2.317 56 F HA -0.127 4.399 4.527 -0.001 0.000 0.293 56 F C 2.702 178.459 175.800 -0.071 0.000 1.085 56 F CA 1.123 59.080 58.000 -0.071 0.000 1.390 56 F CB -0.179 38.767 39.000 -0.089 0.000 1.077 56 F HN 0.059 nan 8.300 nan 0.000 0.517 57 S N 0.483 116.134 115.700 -0.081 0.000 2.402 57 S HA -0.149 4.320 4.470 -0.001 0.000 0.229 57 S C 2.103 176.596 174.600 -0.177 0.000 1.021 57 S CA 1.250 59.349 58.200 -0.169 0.000 0.974 57 S CB -1.005 62.168 63.200 -0.046 0.000 0.800 57 S HN 0.460 nan 8.310 nan 0.000 0.484 58 L N 1.315 122.467 121.223 -0.119 0.000 2.023 58 L HA 0.016 4.355 4.340 -0.001 0.000 0.205 58 L C 3.236 180.029 176.870 -0.129 0.000 1.073 58 L CA 1.187 55.969 54.840 -0.096 0.000 0.745 58 L CB -0.932 41.094 42.059 -0.054 0.000 0.900 58 L HN 0.451 nan 8.230 nan 0.000 0.435 59 A N 0.082 122.807 122.820 -0.158 0.000 1.948 59 A HA -0.249 4.071 4.320 -0.001 0.000 0.220 59 A C 2.490 179.939 177.584 -0.225 0.000 1.177 59 A CA 1.921 53.853 52.037 -0.175 0.000 0.636 59 A CB -0.726 18.165 19.000 -0.183 0.000 0.815 59 A HN 0.453 nan 8.150 nan 0.000 0.449 60 A N -0.242 122.371 122.820 -0.345 0.000 1.877 60 A HA -0.050 4.270 4.320 -0.001 0.000 0.216 60 A C 2.066 179.553 177.584 -0.161 0.000 1.186 60 A CA 1.560 53.411 52.037 -0.311 0.000 0.620 60 A CB -0.610 18.130 19.000 -0.434 0.000 0.822 60 A HN 0.498 nan 8.150 nan 0.000 0.443 61 L N -1.076 120.064 121.223 -0.138 0.000 2.465 61 L HA 0.003 4.343 4.340 -0.001 0.000 0.224 61 L C 1.878 178.714 176.870 -0.057 0.000 1.145 61 L CA 0.476 55.266 54.840 -0.083 0.000 0.834 61 L CB -0.206 41.809 42.059 -0.072 0.000 0.944 61 L HN 0.356 nan 8.230 nan 0.000 0.451 62 L N -1.858 119.329 121.223 -0.060 0.000 2.624 62 L HA 0.204 4.544 4.340 -0.001 0.000 0.222 62 L C 0.815 177.678 176.870 -0.011 0.000 1.046 62 L CA -0.249 54.571 54.840 -0.034 0.000 0.872 62 L CB 0.189 42.228 42.059 -0.033 0.000 1.190 62 L HN 0.011 nan 8.230 nan 0.000 0.487 63 L N 1.523 122.739 121.223 -0.012 0.000 2.483 63 L HA 0.030 4.370 4.340 -0.001 0.000 0.275 63 L C -1.032 175.891 176.870 0.088 0.000 1.220 63 L CA -1.023 53.848 54.840 0.051 0.000 0.833 63 L CB 0.085 42.165 42.059 0.034 0.000 1.102 63 L HN -0.099 nan 8.230 nan 0.000 0.490 64 P HA -0.055 nan 4.420 nan 0.000 0.215 64 P C -0.152 177.163 177.300 0.026 0.000 1.157 64 P CA 1.055 64.182 63.100 0.044 0.000 0.859 64 P CB 0.250 31.954 31.700 0.006 0.000 0.786 65 E N 0.071 120.312 120.200 0.067 0.000 2.250 65 E HA 0.182 4.532 4.350 -0.001 0.000 0.269 65 E C 0.448 177.212 176.600 0.274 0.000 1.018 65 E CA -0.428 55.947 56.400 -0.041 0.000 0.873 65 E CB 0.555 29.883 29.700 -0.620 0.000 1.134 65 E HN 0.174 nan 8.360 nan 0.000 0.403 66 Q N 0.484 120.388 119.800 0.173 0.000 2.526 66 Q HA 0.060 4.399 4.340 -0.001 0.000 0.207 66 Q C 1.042 177.308 176.000 0.443 0.000 1.078 66 Q CA -0.181 55.772 55.803 0.250 0.000 1.041 66 Q CB 0.135 28.973 28.738 0.166 0.000 1.228 66 Q HN 0.513 nan 8.270 nan 0.000 0.603 67 F N 2.064 122.157 119.950 0.238 0.000 2.134 67 F HA -0.058 4.469 4.527 -0.000 0.000 0.299 67 F C -0.839 175.128 175.800 0.279 0.000 1.097 67 F CA 1.043 59.210 58.000 0.278 0.000 1.264 67 F CB -1.300 37.809 39.000 0.182 0.000 1.001 67 F HN 0.466 nan 8.300 nan 0.000 0.479 68 P HA -0.239 nan 4.420 nan 0.000 0.217 68 P C 1.691 178.979 177.300 -0.019 0.000 1.148 68 P CA 1.922 65.040 63.100 0.030 0.000 0.828 68 P CB -0.422 31.335 31.700 0.095 0.000 0.783 69 H N -1.459 117.565 119.070 -0.076 0.000 2.395 69 H HA -0.097 4.459 4.556 -0.000 0.000 0.299 69 H C 1.542 176.721 175.328 -0.248 0.000 1.070 69 H CA 1.379 57.318 56.048 -0.183 0.000 1.356 69 H CB -0.528 29.074 29.762 -0.266 0.000 1.401 69 H HN 0.162 nan 8.280 nan 0.000 0.524 70 Y N 0.065 120.324 120.300 -0.069 0.000 2.352 70 Y HA -0.101 4.448 4.550 -0.000 0.000 0.292 70 Y C 2.895 178.629 175.900 -0.276 0.000 1.136 70 Y CA 0.804 58.816 58.100 -0.146 0.000 1.227 70 Y CB -0.030 38.386 38.460 -0.073 0.000 0.991 70 Y HN 0.017 nan 8.280 nan 0.000 0.545 71 V N -0.601 119.168 119.914 -0.242 0.000 2.548 71 V HA -0.253 3.867 4.120 -0.001 0.000 0.249 71 V C 2.361 178.354 176.094 -0.168 0.000 1.055 71 V CA 1.502 63.648 62.300 -0.257 0.000 1.065 71 V CB -1.012 30.618 31.823 -0.321 0.000 0.681 71 V HN 0.451 nan 8.190 nan 0.000 0.462 72 A N 0.035 122.734 122.820 -0.201 0.000 1.872 72 A HA -0.109 4.210 4.320 -0.001 0.000 0.214 72 A C 2.297 179.762 177.584 -0.198 0.000 1.187 72 A CA 1.608 53.534 52.037 -0.185 0.000 0.614 72 A CB -0.688 18.183 19.000 -0.213 0.000 0.826 72 A HN 0.306 nan 8.150 nan 0.000 0.442 73 V N 0.132 119.868 119.914 -0.296 0.000 2.636 73 V HA -0.251 3.868 4.120 -0.001 0.000 0.258 73 V C 2.386 178.415 176.094 -0.108 0.000 1.092 73 V CA 2.005 64.167 62.300 -0.230 0.000 1.110 73 V CB -0.849 30.819 31.823 -0.258 0.000 0.685 73 V HN 0.386 nan 8.190 nan 0.000 0.481 74 V N -0.901 118.961 119.914 -0.088 0.000 2.500 74 V HA -0.099 4.020 4.120 -0.001 0.000 0.243 74 V C 2.301 178.372 176.094 -0.039 0.000 1.039 74 V CA 1.383 63.657 62.300 -0.043 0.000 1.053 74 V CB -0.510 31.295 31.823 -0.030 0.000 0.695 74 V HN 0.454 nan 8.190 nan 0.000 0.463 75 K N 1.318 121.686 120.400 -0.052 0.000 2.147 75 K HA -0.081 4.239 4.320 -0.001 0.000 0.205 75 K C 1.525 178.104 176.600 -0.035 0.000 1.049 75 K CA 1.562 57.827 56.287 -0.037 0.000 0.936 75 K CB -0.255 32.221 32.500 -0.041 0.000 0.722 75 K HN 0.577 nan 8.250 nan 0.000 0.446 76 S N 0.820 116.490 115.700 -0.050 0.000 3.811 76 S HA 0.193 4.663 4.470 -0.001 0.000 0.205 76 S C 0.629 175.210 174.600 -0.032 0.000 1.445 76 S CA -0.169 58.005 58.200 -0.043 0.000 1.097 76 S CB -0.367 62.799 63.200 -0.057 0.000 1.350 76 S HN 0.197 nan 8.310 nan 0.000 0.471 77 L N -0.231 120.979 121.223 -0.021 0.000 3.689 77 L HA 0.287 4.627 4.340 -0.001 0.000 0.344 77 L C 0.515 177.382 176.870 -0.005 0.000 1.221 77 L CA -0.426 54.407 54.840 -0.012 0.000 1.171 77 L CB -0.094 41.960 42.059 -0.009 0.000 1.540 77 L HN 0.314 nan 8.230 nan 0.000 0.631 78 S N 2.274 117.970 115.700 -0.006 0.000 3.230 78 S HA -0.171 4.299 4.470 -0.001 0.000 0.309 78 S C 0.499 175.102 174.600 0.004 0.000 0.859 78 S CA 0.490 58.690 58.200 -0.001 0.000 1.323 78 S CB -1.233 61.966 63.200 -0.002 0.000 0.875 78 S HN 0.224 nan 8.310 nan 0.000 0.469 79 L N 1.695 122.924 121.223 0.009 0.000 2.439 79 L HA 0.196 4.535 4.340 -0.001 0.000 0.269 79 L C 1.131 178.012 176.870 0.018 0.000 1.179 79 L CA -0.541 54.308 54.840 0.014 0.000 0.828 79 L CB 0.445 42.515 42.059 0.020 0.000 1.106 79 L HN 0.512 nan 8.230 nan 0.000 0.467 80 S N 1.421 117.132 115.700 0.019 0.000 2.546 80 S HA 0.058 4.527 4.470 -0.001 0.000 0.290 80 S C -1.840 172.779 174.600 0.032 0.000 1.262 80 S CA -1.068 57.144 58.200 0.019 0.000 1.083 80 S CB 0.570 63.780 63.200 0.015 0.000 0.859 80 S HN 0.438 nan 8.310 nan 0.000 0.495 81 P HA -0.190 nan 4.420 nan 0.000 0.218 81 P C 1.576 178.924 177.300 0.080 0.000 1.146 81 P CA 1.838 64.969 63.100 0.052 0.000 0.820 81 P CB -0.101 31.620 31.700 0.036 0.000 0.778 82 A N -0.499 122.351 122.820 0.049 0.000 1.858 82 A HA -0.195 4.125 4.320 -0.001 0.000 0.216 82 A C 2.085 179.732 177.584 0.104 0.000 1.190 82 A CA 1.622 53.693 52.037 0.057 0.000 0.617 82 A CB -1.684 17.322 19.000 0.010 0.000 0.827 82 A HN 0.196 nan 8.150 nan 0.000 0.443 83 L N -0.205 121.059 121.223 0.069 0.000 2.265 83 L HA -0.087 4.253 4.340 -0.001 0.000 0.215 83 L C 2.046 178.964 176.870 0.080 0.000 1.117 83 L CA 1.379 56.258 54.840 0.066 0.000 0.782 83 L CB -0.362 41.722 42.059 0.043 0.000 0.914 83 L HN 0.460 nan 8.230 nan 0.000 0.441 84 I N -2.180 118.445 120.570 0.091 0.000 2.162 84 I HA -0.288 3.882 4.170 -0.001 0.000 0.238 84 I C 2.281 178.469 176.117 0.120 0.000 1.076 84 I CA 1.291 62.645 61.300 0.091 0.000 1.353 84 I CB -0.461 37.590 38.000 0.086 0.000 1.063 84 I HN 0.258 nan 8.210 nan 0.000 0.408 85 Y N 2.090 122.411 120.300 0.035 0.000 2.040 85 Y HA -0.374 4.176 4.550 -0.000 0.000 0.275 85 Y C 2.878 178.826 175.900 0.080 0.000 1.171 85 Y CA 2.203 60.330 58.100 0.045 0.000 1.123 85 Y CB -0.485 37.974 38.460 -0.001 0.000 0.963 85 Y HN 0.115 nan 8.280 nan 0.000 0.493 86 S N 0.590 116.409 115.700 0.197 0.000 2.368 86 S HA -0.344 4.125 4.470 -0.001 0.000 0.226 86 S C 2.261 176.916 174.600 0.092 0.000 1.044 86 S CA 1.500 59.780 58.200 0.134 0.000 1.062 86 S CB -1.220 62.053 63.200 0.121 0.000 0.931 86 S HN 0.662 nan 8.310 nan 0.000 0.440 87 A N 1.628 124.490 122.820 0.069 0.000 1.978 87 A HA -0.155 4.165 4.320 -0.001 0.000 0.220 87 A C 2.088 179.692 177.584 0.033 0.000 1.170 87 A CA 1.597 53.664 52.037 0.051 0.000 0.636 87 A CB -0.431 18.598 19.000 0.047 0.000 0.810 87 A HN 0.514 nan 8.150 nan 0.000 0.448 88 K N -2.121 118.281 120.400 0.003 0.000 2.167 88 K HA 0.036 4.356 4.320 -0.001 0.000 0.203 88 K C 1.669 178.260 176.600 -0.015 0.000 1.052 88 K CA 0.987 57.259 56.287 -0.025 0.000 0.956 88 K CB -0.185 32.277 32.500 -0.064 0.000 0.735 88 K HN 0.464 nan 8.250 nan 0.000 0.451 89 F N 1.692 121.509 119.950 -0.222 0.000 2.128 89 F HA -0.035 4.492 4.527 -0.000 0.000 0.295 89 F C 2.113 177.907 175.800 -0.009 0.000 1.100 89 F CA 1.043 58.946 58.000 -0.161 0.000 1.260 89 F CB -0.266 38.603 39.000 -0.219 0.000 1.009 89 F HN -0.074 nan 8.300 nan 0.000 0.476 90 A N -0.338 122.547 122.820 0.108 0.000 2.216 90 A HA -0.041 4.278 4.320 -0.001 0.000 0.214 90 A C 2.016 179.613 177.584 0.021 0.000 1.160 90 A CA 0.846 52.915 52.037 0.052 0.000 0.725 90 A CB -0.707 18.331 19.000 0.064 0.000 0.784 90 A HN 0.409 nan 8.150 nan 0.000 0.472 91 L N -1.378 119.845 121.223 0.000 0.000 2.221 91 L HA 0.113 4.453 4.340 -0.001 0.000 0.202 91 L C 2.146 178.991 176.870 -0.042 0.000 1.074 91 L CA 1.479 56.309 54.840 -0.017 0.000 0.795 91 L CB -0.174 41.875 42.059 -0.017 0.000 0.960 91 L HN 0.267 nan 8.230 nan 0.000 0.458 92 V N -1.120 118.754 119.914 -0.068 0.000 3.660 92 V HA -0.082 4.038 4.120 -0.001 0.000 0.276 92 V C 1.989 178.016 176.094 -0.112 0.000 1.317 92 V CA 0.119 62.365 62.300 -0.090 0.000 1.097 92 V CB 0.071 31.843 31.823 -0.085 0.000 0.863 92 V HN 0.274 nan 8.190 nan 0.000 0.438 93 F N 3.174 122.956 119.950 -0.280 0.000 2.075 93 F HA 0.001 4.527 4.527 -0.000 0.000 0.297 93 F C 0.009 175.773 175.800 -0.061 0.000 1.113 93 F CA 2.311 60.153 58.000 -0.264 0.000 1.218 93 F CB -1.249 37.548 39.000 -0.338 0.000 0.984 93 F HN 0.254 nan 8.300 nan 0.000 0.472 94 P HA -0.223 nan 4.420 nan 0.000 0.215 94 P C 2.103 179.382 177.300 -0.034 0.000 1.157 94 P CA 1.556 64.649 63.100 -0.012 0.000 0.868 94 P CB -0.349 31.366 31.700 0.025 0.000 0.788 95 L N 0.105 121.284 121.223 -0.074 0.000 2.042 95 L HA -0.120 4.220 4.340 -0.001 0.000 0.210 95 L C 2.719 179.524 176.870 -0.108 0.000 1.076 95 L CA 2.198 56.984 54.840 -0.090 0.000 0.749 95 L CB -1.658 40.333 42.059 -0.112 0.000 0.893 95 L HN -0.058 nan 8.230 nan 0.000 0.432 96 S N -1.724 113.886 115.700 -0.149 0.000 2.343 96 S HA -0.290 4.179 4.470 -0.001 0.000 0.219 96 S C 2.028 176.564 174.600 -0.107 0.000 1.033 96 S CA 1.448 59.556 58.200 -0.153 0.000 1.014 96 S CB -0.759 62.379 63.200 -0.104 0.000 0.915 96 S HN 0.635 nan 8.310 nan 0.000 0.435 97 Y N 1.581 121.713 120.300 -0.280 0.000 1.993 97 Y HA -0.304 4.246 4.550 -0.001 0.000 0.267 97 Y C 2.337 178.243 175.900 0.010 0.000 1.155 97 Y CA 2.780 60.776 58.100 -0.173 0.000 1.105 97 Y CB -1.337 36.919 38.460 -0.341 0.000 0.960 97 Y HN 0.591 nan 8.280 nan 0.000 0.486 98 H N -0.681 118.426 119.070 0.062 0.000 2.394 98 H HA -0.184 4.371 4.556 -0.001 0.000 0.297 98 H C 1.994 177.300 175.328 -0.036 0.000 1.113 98 H CA 2.586 58.687 56.048 0.088 0.000 1.277 98 H CB -0.308 29.471 29.762 0.028 0.000 1.370 98 H HN 0.467 nan 8.280 nan 0.000 0.506 99 T N -0.741 113.750 114.554 -0.104 0.000 2.668 99 T HA -0.173 4.177 4.350 -0.001 0.000 0.262 99 T C 1.639 176.114 174.700 -0.375 0.000 1.045 99 T CA 1.475 63.404 62.100 -0.286 0.000 1.152 99 T CB -0.601 67.968 68.868 -0.499 0.000 0.864 99 T HN 0.489 nan 8.240 nan 0.000 0.419 100 W N 2.046 123.221 121.300 -0.208 0.000 2.332 100 W HA -0.107 4.553 4.660 -0.001 0.000 0.321 100 W C 2.736 179.048 176.519 -0.346 0.000 1.219 100 W CA 0.681 57.875 57.345 -0.252 0.000 1.277 100 W CB -0.546 28.762 29.460 -0.253 0.000 1.161 100 W HN 0.226 nan 8.180 nan 0.000 0.476 101 N N 0.627 119.173 118.700 -0.257 0.000 2.205 101 N HA -0.146 4.594 4.740 -0.001 0.000 0.186 101 N C 1.838 177.084 175.510 -0.440 0.000 1.015 101 N CA 1.717 54.491 53.050 -0.460 0.000 0.862 101 N CB -0.618 37.435 38.487 -0.723 0.000 0.986 101 N HN 0.233 nan 8.380 nan 0.000 0.429 102 G N 1.083 109.687 108.800 -0.327 0.000 2.432 102 G HA2 -0.147 3.813 3.960 -0.001 0.000 0.219 102 G HA3 -0.147 3.813 3.960 -0.001 0.000 0.219 102 G C 1.730 176.538 174.900 -0.153 0.000 1.135 102 G CA 0.400 45.375 45.100 -0.208 0.000 0.767 102 G HN 0.328 nan 8.290 nan 0.000 0.550 103 I N -0.094 120.375 120.570 -0.170 0.000 2.286 103 I HA -0.074 4.096 4.170 -0.001 0.000 0.245 103 I C 2.759 178.744 176.117 -0.221 0.000 1.104 103 I CA 0.947 62.165 61.300 -0.137 0.000 1.397 103 I CB -0.239 37.718 38.000 -0.073 0.000 1.072 103 I HN 0.109 nan 8.210 nan 0.000 0.417 104 R N 0.395 120.684 120.500 -0.352 0.000 2.113 104 R HA -0.253 4.087 4.340 -0.001 0.000 0.244 104 R C 2.487 178.280 176.300 -0.845 0.000 1.142 104 R CA 1.823 57.508 56.100 -0.691 0.000 0.953 104 R CB -0.383 29.400 30.300 -0.863 0.000 0.860 104 R HN 0.425 nan 8.270 nan 0.000 0.438 105 H N 0.092 118.847 119.070 -0.525 0.000 2.353 105 H HA -0.098 4.457 4.556 -0.001 0.000 0.300 105 H C 2.154 177.479 175.328 -0.005 0.000 1.090 105 H CA 1.854 57.828 56.048 -0.124 0.000 1.327 105 H CB -0.025 29.713 29.762 -0.040 0.000 1.383 105 H HN 0.269 nan 8.280 nan 0.000 0.508 106 L N 0.120 121.371 121.223 0.047 0.000 2.131 106 L HA -0.140 4.199 4.340 -0.001 0.000 0.210 106 L C 2.645 179.534 176.870 0.030 0.000 1.092 106 L CA 0.502 55.370 54.840 0.048 0.000 0.759 106 L CB -0.305 41.757 42.059 0.005 0.000 0.903 106 L HN 0.053 nan 8.230 nan 0.000 0.435 107 V N -1.482 118.388 119.914 -0.073 0.000 2.307 107 V HA -0.233 3.886 4.120 -0.001 0.000 0.245 107 V C 2.283 178.416 176.094 0.066 0.000 1.045 107 V CA 1.479 63.740 62.300 -0.065 0.000 1.024 107 V CB -0.644 31.060 31.823 -0.199 0.000 0.651 107 V HN 0.489 nan 8.190 nan 0.000 0.449 108 W N 0.759 122.013 121.300 -0.076 0.000 2.321 108 W HA -0.152 4.508 4.660 -0.000 0.000 0.306 108 W C 2.128 178.775 176.519 0.214 0.000 1.217 108 W CA 1.438 58.744 57.345 -0.065 0.000 1.257 108 W CB -1.049 28.256 29.460 -0.258 0.000 1.145 108 W HN 0.361 nan 8.180 nan 0.000 0.509 109 D N -0.560 120.064 120.400 0.374 0.000 2.403 109 D HA -0.102 4.538 4.640 -0.001 0.000 0.227 109 D C 1.703 178.123 176.300 0.201 0.000 0.995 109 D CA 0.987 55.149 54.000 0.270 0.000 0.928 109 D CB -0.318 40.598 40.800 0.194 0.000 0.887 109 D HN 0.251 nan 8.370 nan 0.000 0.529 110 M N -1.312 118.413 119.600 0.209 0.000 2.356 110 M HA 0.198 4.678 4.480 -0.001 0.000 0.262 110 M C 1.018 177.428 176.300 0.184 0.000 1.097 110 M CA 0.015 55.404 55.300 0.148 0.000 0.991 110 M CB 1.088 33.750 32.600 0.103 0.000 1.450 110 M HN -0.038 nan 8.290 nan 0.000 0.495 111 G N 2.132 111.119 108.800 0.312 0.000 2.179 111 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.257 111 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.257 111 G C -0.199 174.951 174.900 0.416 0.000 1.010 111 G CA 0.294 45.601 45.100 0.344 0.000 0.736 111 G HN 0.463 nan 8.290 nan 0.000 0.513 112 K N -0.540 120.090 120.400 0.383 0.000 2.207 112 K HA 0.586 4.906 4.320 -0.001 0.000 0.255 112 K C 0.965 177.704 176.600 0.231 0.000 0.941 112 K CA -0.392 56.049 56.287 0.256 0.000 0.825 112 K CB 1.816 34.393 32.500 0.129 0.000 1.119 112 K HN 1.220 nan 8.250 nan 0.000 0.430 113 G N 1.900 110.806 108.800 0.177 0.000 2.212 113 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.255 113 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.255 113 G C 0.015 174.954 174.900 0.065 0.000 1.062 113 G CA -0.260 44.904 45.100 0.106 0.000 0.815 113 G HN 0.607 nan 8.290 nan 0.000 0.497 114 F N 0.255 120.277 119.950 0.121 0.000 2.754 114 F HA 0.270 4.796 4.527 -0.000 0.000 0.297 114 F C 1.728 177.533 175.800 0.007 0.000 1.122 114 F CA 0.677 58.693 58.000 0.025 0.000 1.400 114 F CB 0.396 39.373 39.000 -0.038 0.000 1.117 114 F HN 0.263 nan 8.300 nan 0.000 0.587 115 K N 1.423 121.920 120.400 0.162 0.000 2.484 115 K HA -0.044 4.276 4.320 -0.001 0.000 0.280 115 K C 1.272 177.914 176.600 0.070 0.000 1.013 115 K CA -0.193 56.154 56.287 0.100 0.000 1.029 115 K CB 0.715 33.261 32.500 0.075 0.000 0.902 115 K HN 0.099 nan 8.250 nan 0.000 0.481 116 L N 4.251 125.507 121.223 0.055 0.000 2.089 116 L HA -0.255 4.085 4.340 -0.001 0.000 0.213 116 L C 2.126 179.021 176.870 0.042 0.000 1.079 116 L CA 2.539 57.404 54.840 0.041 0.000 0.758 116 L CB -0.764 41.316 42.059 0.035 0.000 0.891 116 L HN 0.945 nan 8.230 nan 0.000 0.433 117 S N -2.230 113.494 115.700 0.039 0.000 2.481 117 S HA -0.171 4.298 4.470 -0.001 0.000 0.231 117 S C 1.773 176.393 174.600 0.034 0.000 0.996 117 S CA 0.915 59.135 58.200 0.034 0.000 0.942 117 S CB -0.387 62.830 63.200 0.028 0.000 0.768 117 S HN 0.684 nan 8.310 nan 0.000 0.520 118 Q N 0.393 120.218 119.800 0.042 0.000 2.212 118 Q HA 0.124 4.463 4.340 -0.001 0.000 0.199 118 Q C 2.175 178.207 176.000 0.054 0.000 0.950 118 Q CA 0.952 56.779 55.803 0.039 0.000 0.863 118 Q CB -0.186 28.581 28.738 0.048 0.000 0.944 118 Q HN 0.483 nan 8.270 nan 0.000 0.465 119 V N 1.567 121.531 119.914 0.083 0.000 2.407 119 V HA -0.244 3.875 4.120 -0.001 0.000 0.248 119 V C 2.084 178.238 176.094 0.101 0.000 1.055 119 V CA 1.678 64.064 62.300 0.143 0.000 1.049 119 V CB -0.418 31.461 31.823 0.093 0.000 0.662 119 V HN 0.330 nan 8.190 nan 0.000 0.455 120 E N 0.005 120.245 120.200 0.065 0.000 2.028 120 E HA -0.217 4.133 4.350 -0.001 0.000 0.191 120 E C 2.284 178.901 176.600 0.028 0.000 0.988 120 E CA 1.237 57.669 56.400 0.053 0.000 0.799 120 E CB -0.338 29.390 29.700 0.045 0.000 0.755 120 E HN 0.691 nan 8.360 nan 0.000 0.447 121 Q N 0.801 120.609 119.800 0.014 0.000 2.045 121 Q HA -0.167 4.172 4.340 -0.001 0.000 0.206 121 Q C 2.391 178.368 176.000 -0.038 0.000 0.991 121 Q CA 2.285 58.082 55.803 -0.010 0.000 0.851 121 Q CB -0.305 28.424 28.738 -0.013 0.000 0.911 121 Q HN 0.251 nan 8.270 nan 0.000 0.418 122 S N 0.292 115.958 115.700 -0.056 0.000 2.368 122 S HA -0.144 4.326 4.470 -0.001 0.000 0.225 122 S C 2.110 176.642 174.600 -0.114 0.000 1.030 122 S CA 1.060 59.186 58.200 -0.124 0.000 0.999 122 S CB -1.108 61.967 63.200 -0.208 0.000 0.844 122 S HN 0.534 nan 8.310 nan 0.000 0.459 123 G N 1.696 110.467 108.800 -0.049 0.000 2.476 123 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.218 123 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.218 123 G C 1.444 176.341 174.900 -0.006 0.000 1.164 123 G CA 1.244 46.338 45.100 -0.010 0.000 0.768 123 G HN 0.484 nan 8.290 nan 0.000 0.560 124 V N 0.165 120.076 119.914 -0.005 0.000 2.453 124 V HA -0.118 4.002 4.120 -0.001 0.000 0.247 124 V C 2.991 179.057 176.094 -0.045 0.000 1.048 124 V CA 1.225 63.523 62.300 -0.004 0.000 1.049 124 V CB -0.074 31.750 31.823 0.002 0.000 0.672 124 V HN 0.246 nan 8.190 nan 0.000 0.457 125 V N -0.243 119.621 119.914 -0.083 0.000 2.343 125 V HA -0.218 3.902 4.120 -0.001 0.000 0.247 125 V C 2.449 178.432 176.094 -0.186 0.000 1.051 125 V CA 1.862 64.081 62.300 -0.135 0.000 1.036 125 V CB -0.278 31.454 31.823 -0.151 0.000 0.654 125 V HN 0.412 nan 8.190 nan 0.000 0.451 126 V N -0.196 119.619 119.914 -0.165 0.000 2.392 126 V HA -0.276 3.844 4.120 -0.001 0.000 0.249 126 V C 2.230 178.255 176.094 -0.115 0.000 1.059 126 V CA 1.969 64.162 62.300 -0.177 0.000 1.051 126 V CB -0.519 31.203 31.823 -0.169 0.000 0.658 126 V HN 0.470 nan 8.190 nan 0.000 0.455 127 L N -1.033 120.176 121.223 -0.022 0.000 2.376 127 L HA -0.073 4.267 4.340 -0.001 0.000 0.219 127 L C 2.209 179.104 176.870 0.041 0.000 1.133 127 L CA 0.990 55.874 54.840 0.074 0.000 0.816 127 L CB -0.250 41.880 42.059 0.120 0.000 0.933 127 L HN 0.371 nan 8.230 nan 0.000 0.449 128 I N -0.902 119.638 120.570 -0.049 0.000 2.867 128 I HA -0.093 4.077 4.170 -0.001 0.000 0.265 128 I C 2.004 178.043 176.117 -0.130 0.000 1.162 128 I CA 1.111 62.382 61.300 -0.048 0.000 1.471 128 I CB 0.134 38.099 38.000 -0.059 0.000 1.123 128 I HN 0.026 nan 8.210 nan 0.000 0.440 129 L N -0.085 120.949 121.223 -0.315 0.000 2.093 129 L HA -0.156 4.184 4.340 -0.001 0.000 0.208 129 L C 2.325 178.949 176.870 -0.411 0.000 1.085 129 L CA 1.601 56.076 54.840 -0.608 0.000 0.755 129 L CB -1.069 40.209 42.059 -1.303 0.000 0.904 129 L HN 0.202 nan 8.230 nan 0.000 0.435 130 T N 0.361 114.802 114.554 -0.190 0.000 2.643 130 T HA -0.234 4.115 4.350 -0.001 0.000 0.264 130 T C 1.860 176.654 174.700 0.158 0.000 1.045 130 T CA 1.562 63.717 62.100 0.092 0.000 1.155 130 T CB -0.352 68.555 68.868 0.065 0.000 0.863 130 T HN 0.124 nan 8.240 nan 0.000 0.420 131 L N 0.657 122.014 121.223 0.223 0.000 1.990 131 L HA -0.055 4.284 4.340 -0.001 0.000 0.213 131 L C 2.317 179.352 176.870 0.275 0.000 1.072 131 L CA 1.632 56.674 54.840 0.336 0.000 0.755 131 L CB -0.555 41.672 42.059 0.280 0.000 0.889 131 L HN 0.250 nan 8.230 nan 0.000 0.432 132 L N -0.963 120.346 121.223 0.145 0.000 2.046 132 L HA -0.200 4.139 4.340 -0.001 0.000 0.208 132 L C 2.621 179.583 176.870 0.153 0.000 1.077 132 L CA 1.558 56.469 54.840 0.120 0.000 0.747 132 L CB -0.608 41.466 42.059 0.025 0.000 0.896 132 L HN 0.533 nan 8.230 nan 0.000 0.432 133 S N -2.261 113.532 115.700 0.155 0.000 2.515 133 S HA -0.054 4.415 4.470 -0.001 0.000 0.231 133 S C 1.891 176.613 174.600 0.203 0.000 0.987 133 S CA 0.944 59.274 58.200 0.217 0.000 0.936 133 S CB 0.102 63.541 63.200 0.397 0.000 0.766 133 S HN 0.272 nan 8.310 nan 0.000 0.528 134 S N 1.910 117.739 115.700 0.215 0.000 2.355 134 S HA 0.332 4.802 4.470 -0.001 0.000 0.216 134 S C 2.421 177.266 174.600 0.410 0.000 1.037 134 S CA 0.611 58.909 58.200 0.163 0.000 0.955 134 S CB -0.885 62.261 63.200 -0.091 0.000 0.877 134 S HN 0.726 nan 8.310 nan 0.000 0.488 135 A N 2.102 125.338 122.820 0.692 0.000 1.915 135 A HA -0.160 4.160 4.320 -0.001 0.000 0.220 135 A C 2.308 180.120 177.584 0.380 0.000 1.198 135 A CA 2.235 54.626 52.037 0.591 0.000 0.647 135 A CB -1.361 17.871 19.000 0.387 0.000 0.825 135 A HN 0.542 nan 8.150 nan 0.000 0.456 136 A N -0.187 122.794 122.820 0.269 0.000 1.851 136 A HA -0.143 4.177 4.320 -0.001 0.000 0.216 136 A C 2.187 179.874 177.584 0.171 0.000 1.195 136 A CA 1.696 53.849 52.037 0.192 0.000 0.622 136 A CB -0.724 18.364 19.000 0.147 0.000 0.831 136 A HN 0.520 nan 8.150 nan 0.000 0.444 137 I N -0.238 120.420 120.570 0.146 0.000 2.127 137 I HA -0.311 3.859 4.170 -0.001 0.000 0.241 137 I C 2.859 179.026 176.117 0.084 0.000 1.075 137 I CA 1.308 62.666 61.300 0.097 0.000 1.334 137 I CB -0.527 37.510 38.000 0.062 0.000 1.040 137 I HN 0.384 nan 8.210 nan 0.000 0.405 138 A N 0.289 123.152 122.820 0.072 0.000 2.234 138 A HA -0.176 4.143 4.320 -0.001 0.000 0.216 138 A C 2.244 179.830 177.584 0.003 0.000 1.167 138 A CA 1.900 53.885 52.037 -0.086 0.000 0.698 138 A CB -0.552 18.267 19.000 -0.301 0.000 0.779 138 A HN 0.584 nan 8.150 nan 0.000 0.475 139 S N -0.790 115.044 115.700 0.223 0.000 2.523 139 S HA 0.126 4.595 4.470 -0.001 0.000 0.217 139 S C 0.543 175.249 174.600 0.176 0.000 0.996 139 S CA 0.093 58.490 58.200 0.329 0.000 0.921 139 S CB -0.153 63.256 63.200 0.349 0.000 0.829 139 S HN 0.749 nan 8.310 nan 0.000 0.495 140 E N 0.000 120.275 120.200 0.125 0.000 2.725 140 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 140 E CA 0.000 56.453 56.400 0.088 0.000 0.976 140 E CB 0.000 29.744 29.700 0.074 0.000 0.812 140 E HN 0.000 nan 8.360 nan 0.000 0.440