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 1id1_1_A DATA FIRST_RESID 3 DATA SEQUENCE HRKDHFIVCG HSILAINTIL QLNQRGQNVT VISNLPEDDI KQLEQRLGDN DATA SEQUENCE ADVIPGDSND SSVLKKAGID RCRAILALSD NDADNAFVVL SAKDMSSDVK DATA SEQUENCE TVLAVSDSKN LNKIKMVHPD IILSPQLFGS EILARVLNGE EINNDMLVSM DATA SEQUENCE LLN 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.239 175.328 -0.148 0.000 0.993 3 H CA 0.000 55.999 56.048 -0.082 0.000 1.023 3 H CB 0.000 29.726 29.762 -0.059 0.000 1.292 4 R N 2.345 122.617 120.500 -0.380 0.000 2.407 4 R HA 0.742 5.086 4.340 0.007 0.000 0.303 4 R C -0.171 175.716 176.300 -0.687 0.000 0.981 4 R CA -0.248 55.480 56.100 -0.619 0.000 0.905 4 R CB 1.394 31.098 30.300 -0.994 0.000 1.099 4 R HN 0.713 nan 8.270 nan 0.000 0.459 5 K N 0.326 120.438 120.400 -0.480 0.000 2.532 5 K HA 0.408 4.733 4.320 0.007 0.000 0.265 5 K C -0.304 176.321 176.600 0.040 0.000 0.948 5 K CA -0.368 55.846 56.287 -0.122 0.000 0.842 5 K CB 1.307 33.806 32.500 -0.001 0.000 1.392 5 K HN 0.742 nan 8.250 nan 0.000 0.436 6 D N 0.720 121.174 120.400 0.090 0.000 2.792 6 D HA -0.205 4.439 4.640 0.007 0.000 0.231 6 D C 0.403 176.701 176.300 -0.003 0.000 1.160 6 D CA 1.997 56.001 54.000 0.005 0.000 0.697 6 D CB -1.318 39.478 40.800 -0.007 0.000 1.070 6 D HN 0.984 nan 8.370 nan 0.000 0.426 7 H N -1.983 116.963 119.070 -0.208 0.000 2.771 7 H HA 0.658 5.219 4.556 0.007 0.000 0.344 7 H C -0.597 174.526 175.328 -0.343 0.000 1.260 7 H CA -1.167 54.772 56.048 -0.181 0.000 1.276 7 H CB 0.113 29.846 29.762 -0.048 0.000 1.881 7 H HN -0.004 nan 8.280 nan 0.000 0.615 8 F N -0.071 119.793 119.950 -0.143 0.000 2.469 8 F HA 0.464 4.995 4.527 0.006 0.000 0.332 8 F C 0.248 175.912 175.800 -0.227 0.000 1.103 8 F CA -0.765 57.111 58.000 -0.207 0.000 0.979 8 F CB 1.604 40.555 39.000 -0.081 0.000 1.137 8 F HN 0.264 nan 8.300 nan 0.000 0.463 9 I N 3.945 124.475 120.570 -0.066 0.000 2.339 9 I HA 0.385 4.560 4.170 0.007 0.000 0.290 9 I C -0.964 175.173 176.117 0.033 0.000 0.994 9 I CA -0.807 60.472 61.300 -0.035 0.000 1.191 9 I CB 1.456 39.402 38.000 -0.089 0.000 1.343 9 I HN 0.186 nan 8.210 nan 0.000 0.458 10 V N 5.843 125.784 119.914 0.045 0.000 2.417 10 V HA 0.289 4.414 4.120 0.007 0.000 0.291 10 V C -0.345 175.768 176.094 0.032 0.000 1.024 10 V CA -0.537 61.782 62.300 0.032 0.000 0.861 10 V CB 1.583 33.421 31.823 0.025 0.000 0.985 10 V HN 0.792 nan 8.190 nan 0.000 0.436 11 C N 4.510 123.823 119.300 0.022 0.000 2.255 11 C HA 0.931 5.395 4.460 0.007 0.000 0.326 11 C C 0.799 175.795 174.990 0.010 0.000 1.258 11 C CA -0.085 58.950 59.018 0.028 0.000 1.676 11 C CB -0.461 27.295 27.740 0.027 0.000 2.314 11 C HN 1.332 nan 8.230 nan 0.000 0.509 12 G N 2.865 111.681 108.800 0.027 0.000 2.362 12 G HA2 0.160 4.124 3.960 0.007 0.000 0.656 12 G HA3 0.160 4.124 3.960 0.007 0.000 0.656 12 G C -0.535 174.365 174.900 -0.001 0.000 1.376 12 G CA -0.274 44.796 45.100 -0.050 0.000 0.971 12 G HN 0.956 nan 8.290 nan 0.000 0.636 13 H N -1.171 117.903 119.070 0.006 0.000 2.865 13 H HA 0.484 5.044 4.556 0.007 0.000 0.247 13 H C 0.979 176.308 175.328 0.002 0.000 1.181 13 H CA 0.487 56.538 56.048 0.004 0.000 0.975 13 H CB -0.394 29.371 29.762 0.006 0.000 1.899 13 H HN 0.897 nan 8.280 nan 0.000 0.651 14 S N 0.322 115.922 115.700 -0.167 0.000 2.606 14 S HA 0.169 4.643 4.470 0.007 0.000 0.257 14 S C 1.593 176.179 174.600 -0.024 0.000 1.327 14 S CA -0.585 57.557 58.200 -0.096 0.000 0.984 14 S CB 0.958 64.092 63.200 -0.110 0.000 0.941 14 S HN 0.257 nan 8.310 nan 0.000 0.576 15 I N 0.165 120.727 120.570 -0.014 0.000 2.286 15 I HA -0.134 4.040 4.170 0.007 0.000 0.248 15 I C 2.398 178.508 176.117 -0.012 0.000 1.115 15 I CA 1.055 62.353 61.300 -0.003 0.000 1.392 15 I CB -0.478 37.522 38.000 -0.001 0.000 1.065 15 I HN 0.592 nan 8.210 nan 0.000 0.418 16 L N 1.211 122.421 121.223 -0.023 0.000 2.017 16 L HA -0.154 4.190 4.340 0.007 0.000 0.208 16 L C 2.581 179.431 176.870 -0.034 0.000 1.073 16 L CA 2.181 57.003 54.840 -0.029 0.000 0.745 16 L CB -0.733 41.304 42.059 -0.037 0.000 0.894 16 L HN 0.173 nan 8.230 nan 0.000 0.432 17 A N -0.120 122.679 122.820 -0.034 0.000 1.877 17 A HA -0.195 4.129 4.320 0.007 0.000 0.216 17 A C 2.282 179.859 177.584 -0.012 0.000 1.186 17 A CA 2.191 54.211 52.037 -0.028 0.000 0.620 17 A CB -0.953 18.031 19.000 -0.026 0.000 0.822 17 A HN 0.522 nan 8.150 nan 0.000 0.443 18 I N -0.416 120.155 120.570 0.002 0.000 2.127 18 I HA -0.289 3.885 4.170 0.007 0.000 0.241 18 I C 2.251 178.367 176.117 -0.002 0.000 1.075 18 I CA 1.839 63.146 61.300 0.012 0.000 1.334 18 I CB -0.501 37.513 38.000 0.024 0.000 1.040 18 I HN 0.331 nan 8.210 nan 0.000 0.405 19 N N -0.033 118.661 118.700 -0.009 0.000 2.309 19 N HA -0.128 4.617 4.740 0.007 0.000 0.182 19 N C 1.652 177.143 175.510 -0.031 0.000 1.018 19 N CA 1.389 54.430 53.050 -0.015 0.000 0.876 19 N CB -0.044 38.435 38.487 -0.013 0.000 0.972 19 N HN 0.254 nan 8.380 nan 0.000 0.434 20 T N 0.139 114.667 114.554 -0.043 0.000 2.857 20 T HA 0.060 4.414 4.350 0.007 0.000 0.266 20 T C 1.866 176.519 174.700 -0.077 0.000 1.048 20 T CA 0.563 62.620 62.100 -0.073 0.000 1.139 20 T CB -0.061 68.755 68.868 -0.088 0.000 0.874 20 T HN 0.180 nan 8.240 nan 0.000 0.455 21 I N 0.854 121.397 120.570 -0.045 0.000 2.179 21 I HA -0.126 4.048 4.170 0.007 0.000 0.242 21 I C 2.245 178.349 176.117 -0.021 0.000 1.088 21 I CA 1.192 62.476 61.300 -0.027 0.000 1.357 21 I CB -0.392 37.610 38.000 0.003 0.000 1.051 21 I HN 0.188 nan 8.210 nan 0.000 0.409 22 L N -0.042 121.172 121.223 -0.016 0.000 2.017 22 L HA -0.230 4.114 4.340 0.007 0.000 0.208 22 L C 2.750 179.608 176.870 -0.020 0.000 1.073 22 L CA 1.198 56.032 54.840 -0.010 0.000 0.745 22 L CB -0.692 41.364 42.059 -0.005 0.000 0.894 22 L HN 0.317 nan 8.230 nan 0.000 0.432 23 Q N -0.076 119.703 119.800 -0.035 0.000 2.170 23 Q HA -0.135 4.209 4.340 0.007 0.000 0.203 23 Q C 2.339 178.304 176.000 -0.058 0.000 0.976 23 Q CA 1.361 57.138 55.803 -0.043 0.000 0.858 23 Q CB -0.264 28.442 28.738 -0.054 0.000 0.907 23 Q HN 0.547 nan 8.270 nan 0.000 0.433 24 L N 0.750 121.923 121.223 -0.083 0.000 2.109 24 L HA -0.149 4.195 4.340 0.007 0.000 0.207 24 L C 1.998 178.855 176.870 -0.021 0.000 1.086 24 L CA 0.702 55.481 54.840 -0.100 0.000 0.760 24 L CB -0.364 41.592 42.059 -0.173 0.000 0.910 24 L HN 0.195 nan 8.230 nan 0.000 0.437 25 N N 0.054 118.752 118.700 -0.003 0.000 2.120 25 N HA -0.202 4.542 4.740 0.007 0.000 0.188 25 N C 1.813 177.333 175.510 0.016 0.000 1.024 25 N CA 1.183 54.245 53.050 0.021 0.000 0.852 25 N CB -0.230 38.269 38.487 0.021 0.000 1.003 25 N HN 0.434 nan 8.380 nan 0.000 0.424 26 Q N 0.126 119.928 119.800 0.004 0.000 2.297 26 Q HA -0.012 4.332 4.340 0.007 0.000 0.208 26 Q C 0.722 176.727 176.000 0.007 0.000 0.981 26 Q CA 0.887 56.693 55.803 0.004 0.000 0.876 26 Q CB 0.144 28.881 28.738 -0.002 0.000 0.921 26 Q HN 0.180 nan 8.270 nan 0.000 0.446 27 R N -0.647 119.856 120.500 0.006 0.000 2.426 27 R HA 0.158 4.502 4.340 0.007 0.000 0.263 27 R C 0.831 177.152 176.300 0.034 0.000 0.961 27 R CA 0.496 56.604 56.100 0.014 0.000 1.086 27 R CB 0.000 30.302 30.300 0.003 0.000 1.186 27 R HN 0.342 nan 8.270 nan 0.000 0.537 28 G N 1.082 109.904 108.800 0.037 0.000 2.153 28 G HA2 -0.257 3.707 3.960 0.007 0.000 0.252 28 G HA3 -0.257 3.707 3.960 0.007 0.000 0.252 28 G C -0.039 174.907 174.900 0.076 0.000 0.994 28 G CA 0.003 45.133 45.100 0.049 0.000 0.698 28 G HN 0.230 nan 8.290 nan 0.000 0.521 29 Q N 0.230 120.088 119.800 0.097 0.000 2.230 29 Q HA 0.347 4.691 4.340 0.007 0.000 0.248 29 Q C 0.154 176.256 176.000 0.169 0.000 0.915 29 Q CA -0.591 55.316 55.803 0.172 0.000 0.900 29 Q CB 0.838 29.728 28.738 0.253 0.000 1.229 29 Q HN 0.370 nan 8.270 nan 0.000 0.439 30 N N 0.754 119.573 118.700 0.198 0.000 2.472 30 N HA 0.328 5.072 4.740 0.007 0.000 0.277 30 N C -0.830 174.829 175.510 0.249 0.000 1.081 30 N CA -0.090 53.067 53.050 0.178 0.000 0.973 30 N CB 1.466 40.040 38.487 0.144 0.000 1.105 30 N HN 0.178 nan 8.380 nan 0.000 0.470 31 V N 1.443 121.472 119.914 0.192 0.000 2.656 31 V HA 0.410 4.534 4.120 0.007 0.000 0.307 31 V C -0.005 176.189 176.094 0.167 0.000 1.051 31 V CA -0.677 61.739 62.300 0.193 0.000 0.893 31 V CB 2.116 34.016 31.823 0.128 0.000 0.999 31 V HN 0.556 nan 8.190 nan 0.000 0.426 32 T N 3.811 118.477 114.554 0.186 0.000 2.786 32 T HA 0.586 4.940 4.350 0.007 0.000 0.283 32 T C -0.345 174.417 174.700 0.103 0.000 0.992 32 T CA -0.331 61.865 62.100 0.159 0.000 0.954 32 T CB 1.456 70.471 68.868 0.244 0.000 0.934 32 T HN 0.378 nan 8.240 nan 0.000 0.440 33 V N 4.857 124.819 119.914 0.080 0.000 2.532 33 V HA 0.553 4.677 4.120 0.007 0.000 0.295 33 V C -0.070 176.062 176.094 0.064 0.000 1.041 33 V CA -0.867 61.473 62.300 0.067 0.000 0.926 33 V CB 1.641 33.502 31.823 0.063 0.000 0.992 33 V HN 0.789 nan 8.190 nan 0.000 0.457 34 I N 3.118 123.727 120.570 0.065 0.000 2.418 34 I HA 0.495 4.670 4.170 0.007 0.000 0.287 34 I C -0.205 175.964 176.117 0.086 0.000 1.008 34 I CA 0.021 61.360 61.300 0.064 0.000 1.104 34 I CB 1.862 39.896 38.000 0.057 0.000 1.264 34 I HN 0.630 nan 8.210 nan 0.000 0.438 35 S N 3.695 119.445 115.700 0.084 0.000 2.538 35 S HA 0.339 4.814 4.470 0.007 0.000 0.288 35 S C 0.165 174.808 174.600 0.071 0.000 1.108 35 S CA -0.784 57.490 58.200 0.123 0.000 0.971 35 S CB 1.095 64.348 63.200 0.088 0.000 1.041 35 S HN 0.729 nan 8.310 nan 0.000 0.483 36 N N 4.278 123.042 118.700 0.106 0.000 2.314 36 N HA 0.179 4.924 4.740 0.007 0.000 0.200 36 N C 0.049 175.560 175.510 0.002 0.000 1.135 36 N CA -0.148 52.938 53.050 0.060 0.000 0.835 36 N CB -0.284 38.255 38.487 0.087 0.000 0.989 36 N HN 0.469 nan 8.380 nan 0.000 0.478 37 L N 0.088 121.252 121.223 -0.099 0.000 2.473 37 L HA 0.269 4.614 4.340 0.007 0.000 0.268 37 L C -1.727 175.090 176.870 -0.089 0.000 1.215 37 L CA -1.720 53.010 54.840 -0.182 0.000 0.823 37 L CB 0.133 41.977 42.059 -0.358 0.000 1.099 37 L HN 0.018 nan 8.230 nan 0.000 0.483 38 P HA 0.085 nan 4.420 nan 0.000 0.270 38 P C 0.582 177.858 177.300 -0.042 0.000 1.223 38 P CA 0.102 63.176 63.100 -0.043 0.000 0.785 38 P CB 0.513 32.191 31.700 -0.037 0.000 0.923 39 E N 0.952 121.136 120.200 -0.026 0.000 2.114 39 E HA -0.282 4.073 4.350 0.007 0.000 0.199 39 E C 1.871 178.457 176.600 -0.024 0.000 1.008 39 E CA 2.574 58.962 56.400 -0.021 0.000 0.810 39 E CB -2.097 27.595 29.700 -0.013 0.000 0.739 39 E HN 0.684 nan 8.360 nan 0.000 0.456 40 D N 0.924 121.310 120.400 -0.024 0.000 2.117 40 D HA -0.116 4.528 4.640 0.007 0.000 0.198 40 D C 1.961 178.242 176.300 -0.031 0.000 0.982 40 D CA 1.300 55.286 54.000 -0.023 0.000 0.828 40 D CB -0.737 40.051 40.800 -0.019 0.000 0.967 40 D HN 0.572 nan 8.370 nan 0.000 0.464 41 D N -0.033 120.339 120.400 -0.046 0.000 2.178 41 D HA -0.052 4.592 4.640 0.007 0.000 0.202 41 D C 2.009 178.267 176.300 -0.071 0.000 0.974 41 D CA 0.253 54.213 54.000 -0.066 0.000 0.841 41 D CB 0.061 40.800 40.800 -0.103 0.000 0.953 41 D HN 0.364 nan 8.370 nan 0.000 0.478 42 I N 1.113 121.644 120.570 -0.065 0.000 2.335 42 I HA -0.244 3.930 4.170 0.007 0.000 0.251 42 I C 2.627 178.727 176.117 -0.028 0.000 1.129 42 I CA 1.279 62.550 61.300 -0.050 0.000 1.402 42 I CB -1.246 36.734 38.000 -0.034 0.000 1.069 42 I HN 0.088 nan 8.210 nan 0.000 0.424 43 K N 0.727 121.113 120.400 -0.023 0.000 2.001 43 K HA -0.174 4.150 4.320 0.007 0.000 0.208 43 K C 2.294 178.887 176.600 -0.011 0.000 1.048 43 K CA 1.878 58.157 56.287 -0.013 0.000 0.932 43 K CB -1.541 30.952 32.500 -0.012 0.000 0.715 43 K HN 0.491 nan 8.250 nan 0.000 0.437 44 Q N 0.427 120.218 119.800 -0.016 0.000 2.170 44 Q HA 0.139 4.483 4.340 0.007 0.000 0.203 44 Q C 2.225 178.220 176.000 -0.007 0.000 0.976 44 Q CA 1.656 57.452 55.803 -0.011 0.000 0.858 44 Q CB -0.703 28.027 28.738 -0.014 0.000 0.907 44 Q HN 0.664 nan 8.270 nan 0.000 0.433 45 L N -0.538 120.676 121.223 -0.014 0.000 2.095 45 L HA -0.110 4.234 4.340 0.007 0.000 0.204 45 L C 2.449 179.323 176.870 0.007 0.000 1.080 45 L CA 1.546 56.384 54.840 -0.003 0.000 0.759 45 L CB -0.089 41.962 42.059 -0.014 0.000 0.914 45 L HN 0.542 nan 8.230 nan 0.000 0.439 46 E N -0.410 119.792 120.200 0.003 0.000 2.110 46 E HA -0.286 4.069 4.350 0.007 0.000 0.193 46 E C 2.256 178.862 176.600 0.009 0.000 0.988 46 E CA 1.479 57.884 56.400 0.009 0.000 0.804 46 E CB -0.126 29.578 29.700 0.007 0.000 0.745 46 E HN 0.703 nan 8.360 nan 0.000 0.458 47 Q N 1.219 121.023 119.800 0.006 0.000 2.187 47 Q HA -0.023 4.321 4.340 0.007 0.000 0.199 47 Q C 1.982 177.986 176.000 0.008 0.000 0.957 47 Q CA 0.985 56.791 55.803 0.006 0.000 0.857 47 Q CB -0.420 28.321 28.738 0.004 0.000 0.929 47 Q HN -0.059 nan 8.270 nan 0.000 0.453 48 R N 0.203 120.708 120.500 0.009 0.000 2.115 48 R HA 0.079 4.424 4.340 0.007 0.000 0.230 48 R C 1.992 178.300 176.300 0.013 0.000 1.111 48 R CA 1.197 57.303 56.100 0.011 0.000 0.976 48 R CB -0.578 29.731 30.300 0.014 0.000 0.870 48 R HN 0.614 nan 8.270 nan 0.000 0.445 49 L N -1.700 119.532 121.223 0.015 0.000 2.145 49 L HA 0.192 4.536 4.340 0.007 0.000 0.201 49 L C 1.339 178.218 176.870 0.016 0.000 1.075 49 L CA 0.815 55.666 54.840 0.017 0.000 0.773 49 L CB -0.244 41.829 42.059 0.022 0.000 0.936 49 L HN 0.389 nan 8.230 nan 0.000 0.451 50 G N -1.399 107.410 108.800 0.015 0.000 2.339 50 G HA2 0.059 4.023 3.960 0.007 0.000 0.275 50 G HA3 0.059 4.023 3.960 0.007 0.000 0.275 50 G C -0.173 174.736 174.900 0.014 0.000 1.323 50 G CA 0.043 45.151 45.100 0.014 0.000 0.927 50 G HN 0.011 nan 8.290 nan 0.000 0.486 51 D N -1.498 118.911 120.400 0.014 0.000 2.137 51 D HA 0.233 4.877 4.640 0.007 0.000 0.202 51 D C 1.824 178.134 176.300 0.016 0.000 0.970 51 D CA 2.134 56.142 54.000 0.014 0.000 0.837 51 D CB -0.612 40.195 40.800 0.012 0.000 0.981 51 D HN 1.532 nan 8.370 nan 0.000 0.475 52 N N -0.177 118.535 118.700 0.020 0.000 2.575 52 N HA 0.597 5.341 4.740 0.007 0.000 0.275 52 N C 0.401 175.928 175.510 0.029 0.000 1.202 52 N CA 0.491 53.556 53.050 0.024 0.000 0.945 52 N CB 0.088 38.591 38.487 0.027 0.000 1.247 52 N HN 0.775 nan 8.380 nan 0.000 0.510 53 A N 0.401 123.237 122.820 0.026 0.000 2.354 53 A HA 0.461 4.785 4.320 0.007 0.000 0.281 53 A C -0.174 177.429 177.584 0.032 0.000 1.174 53 A CA -0.180 51.875 52.037 0.030 0.000 0.828 53 A CB 0.123 19.138 19.000 0.024 0.000 1.099 53 A HN 0.451 nan 8.150 nan 0.000 0.516 54 D N 2.948 123.373 120.400 0.042 0.000 2.514 54 D HA 0.358 5.003 4.640 0.007 0.000 0.267 54 D C -0.955 175.374 176.300 0.047 0.000 1.165 54 D CA -0.115 53.910 54.000 0.043 0.000 0.958 54 D CB 0.516 41.347 40.800 0.052 0.000 0.992 54 D HN 0.130 nan 8.370 nan 0.000 0.506 55 V N 4.674 124.610 119.914 0.037 0.000 2.348 55 V HA 0.291 4.416 4.120 0.007 0.000 0.270 55 V C 0.685 176.798 176.094 0.032 0.000 1.037 55 V CA -0.607 61.714 62.300 0.036 0.000 0.872 55 V CB 1.003 32.842 31.823 0.026 0.000 1.002 55 V HN 0.418 nan 8.190 nan 0.000 0.464 56 I N 8.638 129.231 120.570 0.038 0.000 2.281 56 I HA 0.257 4.431 4.170 0.007 0.000 0.293 56 I C -1.867 174.269 176.117 0.030 0.000 1.085 56 I CA -1.737 59.583 61.300 0.033 0.000 1.257 56 I CB 1.424 39.447 38.000 0.038 0.000 1.430 56 I HN 0.411 nan 8.210 nan 0.000 0.489 57 P HA 0.200 nan 4.420 nan 0.000 0.266 57 P C 0.005 177.318 177.300 0.022 0.000 1.215 57 P CA 0.486 63.596 63.100 0.016 0.000 0.763 57 P CB 1.283 32.986 31.700 0.006 0.000 0.806 58 G N 2.339 111.156 108.800 0.029 0.000 2.335 58 G HA2 0.157 4.121 3.960 0.007 0.000 0.291 58 G HA3 0.157 4.121 3.960 0.007 0.000 0.291 58 G C -2.141 172.784 174.900 0.043 0.000 1.261 58 G CA -0.459 44.660 45.100 0.032 0.000 0.871 58 G HN 0.502 nan 8.290 nan 0.000 0.491 59 D N -0.010 120.417 120.400 0.045 0.000 2.425 59 D HA 0.434 5.078 4.640 0.007 0.000 0.240 59 D C 1.458 177.797 176.300 0.065 0.000 1.080 59 D CA 0.165 54.198 54.000 0.054 0.000 0.836 59 D CB 1.837 42.665 40.800 0.048 0.000 1.125 59 D HN 0.392 nan 8.370 nan 0.000 0.525 60 S N 2.521 118.265 115.700 0.073 0.000 2.555 60 S HA -0.070 4.404 4.470 0.007 0.000 0.230 60 S C 1.157 175.824 174.600 0.112 0.000 0.978 60 S CA 0.317 58.563 58.200 0.076 0.000 0.934 60 S CB -0.333 62.907 63.200 0.065 0.000 0.766 60 S HN 0.545 nan 8.310 nan 0.000 0.533 61 N N 1.462 120.256 118.700 0.157 0.000 2.409 61 N HA -0.018 4.726 4.740 0.007 0.000 0.179 61 N C -0.076 175.582 175.510 0.247 0.000 1.032 61 N CA 0.533 53.770 53.050 0.311 0.000 0.898 61 N CB 0.004 38.656 38.487 0.274 0.000 0.971 61 N HN 0.356 nan 8.380 nan 0.000 0.441 62 D N -0.008 120.474 120.400 0.137 0.000 2.316 62 D HA 0.143 4.787 4.640 0.007 0.000 0.245 62 D C 0.422 176.756 176.300 0.058 0.000 1.171 62 D CA 0.022 54.079 54.000 0.095 0.000 0.856 62 D CB 1.131 41.971 40.800 0.067 0.000 1.090 62 D HN -0.134 nan 8.370 nan 0.000 0.476 63 S N 1.774 117.497 115.700 0.038 0.000 2.442 63 S HA -0.160 4.314 4.470 0.007 0.000 0.236 63 S C 1.964 176.570 174.600 0.010 0.000 1.007 63 S CA 1.141 59.346 58.200 0.008 0.000 0.965 63 S CB -0.087 63.106 63.200 -0.011 0.000 0.773 63 S HN 0.690 nan 8.310 nan 0.000 0.504 64 S N 1.803 117.514 115.700 0.018 0.000 2.402 64 S HA -0.078 4.396 4.470 0.007 0.000 0.229 64 S C 2.084 176.694 174.600 0.016 0.000 1.021 64 S CA 0.986 59.195 58.200 0.015 0.000 0.974 64 S CB -0.846 62.364 63.200 0.017 0.000 0.800 64 S HN 0.508 nan 8.310 nan 0.000 0.484 65 V N -0.336 119.592 119.914 0.023 0.000 2.453 65 V HA 0.049 4.173 4.120 0.007 0.000 0.247 65 V C 2.230 178.339 176.094 0.024 0.000 1.048 65 V CA 0.992 63.308 62.300 0.026 0.000 1.049 65 V CB -1.065 30.778 31.823 0.033 0.000 0.672 65 V HN 0.331 nan 8.190 nan 0.000 0.457 66 L N 0.714 121.949 121.223 0.019 0.000 2.046 66 L HA -0.090 4.254 4.340 0.007 0.000 0.208 66 L C 2.698 179.573 176.870 0.008 0.000 1.077 66 L CA 2.486 57.333 54.840 0.012 0.000 0.747 66 L CB -1.100 40.959 42.059 -0.001 0.000 0.896 66 L HN 0.469 nan 8.230 nan 0.000 0.432 67 K N -0.176 120.226 120.400 0.002 0.000 2.057 67 K HA -0.242 4.082 4.320 0.007 0.000 0.207 67 K C 2.281 178.878 176.600 -0.004 0.000 1.049 67 K CA 1.512 57.796 56.287 -0.004 0.000 0.931 67 K CB -0.049 32.447 32.500 -0.006 0.000 0.714 67 K HN 0.165 nan 8.250 nan 0.000 0.440 68 K N 0.256 120.658 120.400 0.004 0.000 2.032 68 K HA -0.137 4.187 4.320 0.007 0.000 0.209 68 K C 1.901 178.507 176.600 0.009 0.000 1.048 68 K CA 1.425 57.714 56.287 0.003 0.000 0.927 68 K CB -0.262 32.245 32.500 0.012 0.000 0.712 68 K HN 0.228 nan 8.250 nan 0.000 0.441 69 A N 0.155 122.994 122.820 0.032 0.000 2.125 69 A HA 0.020 4.344 4.320 0.007 0.000 0.219 69 A C 1.366 179.032 177.584 0.138 0.000 1.156 69 A CA 1.473 53.554 52.037 0.074 0.000 0.671 69 A CB -0.664 18.379 19.000 0.072 0.000 0.794 69 A HN 0.680 nan 8.150 nan 0.000 0.459 70 G N -0.837 108.004 108.800 0.068 0.000 2.141 70 G HA2 -0.198 3.767 3.960 0.007 0.000 0.195 70 G HA3 -0.198 3.767 3.960 0.007 0.000 0.195 70 G C 0.529 175.493 174.900 0.106 0.000 1.012 70 G CA 0.404 45.548 45.100 0.073 0.000 0.696 70 G HN 1.130 nan 8.290 nan 0.000 0.508 71 I N -2.237 118.349 120.570 0.027 0.000 2.657 71 I HA 0.043 4.217 4.170 0.007 0.000 0.261 71 I C 1.598 177.699 176.117 -0.026 0.000 1.212 71 I CA 1.654 62.940 61.300 -0.023 0.000 1.453 71 I CB -0.262 37.719 38.000 -0.032 0.000 1.092 71 I HN 0.031 nan 8.210 nan 0.000 0.452 72 D N 1.369 121.760 120.400 -0.015 0.000 2.269 72 D HA -0.035 4.610 4.640 0.007 0.000 0.208 72 D C 1.854 178.142 176.300 -0.021 0.000 0.963 72 D CA 0.959 54.944 54.000 -0.024 0.000 0.864 72 D CB -0.044 40.739 40.800 -0.028 0.000 0.936 72 D HN 0.494 nan 8.370 nan 0.000 0.505 73 R N -0.384 120.117 120.500 0.002 0.000 2.565 73 R HA 0.196 4.540 4.340 0.007 0.000 0.347 73 R C 0.374 176.705 176.300 0.053 0.000 1.010 73 R CA -0.185 55.922 56.100 0.012 0.000 1.126 73 R CB 0.471 30.756 30.300 -0.024 0.000 1.331 73 R HN 0.160 nan 8.270 nan 0.000 0.552 74 C N -0.553 118.740 119.300 -0.012 0.000 2.480 74 C HA 0.380 4.845 4.460 0.007 0.000 0.358 74 C C 1.695 176.528 174.990 -0.262 0.000 1.309 74 C CA -0.860 58.023 59.018 -0.224 0.000 2.465 74 C CB 1.260 28.688 27.740 -0.520 0.000 2.379 74 C HN 0.401 nan 8.230 nan 0.000 0.642 75 R N 1.312 121.526 120.500 -0.476 0.000 2.140 75 R HA 0.413 4.757 4.340 0.007 0.000 0.213 75 R C 0.585 176.693 176.300 -0.320 0.000 1.059 75 R CA 1.203 57.019 56.100 -0.473 0.000 1.000 75 R CB -0.253 29.515 30.300 -0.885 0.000 0.910 75 R HN 0.970 nan 8.270 nan 0.000 0.455 76 A N 0.715 123.347 122.820 -0.313 0.000 2.549 76 A HA 0.480 4.804 4.320 0.007 0.000 0.291 76 A C -1.771 175.803 177.584 -0.017 0.000 1.034 76 A CA -0.741 51.261 52.037 -0.058 0.000 0.655 76 A CB 0.896 19.979 19.000 0.137 0.000 1.299 76 A HN 0.138 nan 8.150 nan 0.000 0.427 77 I N 0.689 121.261 120.570 0.003 0.000 2.474 77 I HA 0.678 4.852 4.170 0.007 0.000 0.294 77 I C -1.731 174.403 176.117 0.028 0.000 1.005 77 I CA -1.244 60.057 61.300 0.001 0.000 1.113 77 I CB 1.373 39.356 38.000 -0.028 0.000 1.289 77 I HN 0.502 nan 8.210 nan 0.000 0.436 78 L N 7.954 129.195 121.223 0.030 0.000 2.316 78 L HA 0.539 4.883 4.340 0.007 0.000 0.280 78 L C 0.104 176.973 176.870 -0.001 0.000 1.006 78 L CA -0.358 54.488 54.840 0.010 0.000 0.836 78 L CB 1.392 43.450 42.059 -0.001 0.000 1.221 78 L HN 0.630 nan 8.230 nan 0.000 0.418 79 A N 5.330 128.146 122.820 -0.007 0.000 2.506 79 A HA 0.623 4.947 4.320 0.007 0.000 0.320 79 A C 0.400 177.973 177.584 -0.020 0.000 1.424 79 A CA -0.127 51.907 52.037 -0.005 0.000 1.044 79 A CB -0.369 18.634 19.000 0.004 0.000 1.140 79 A HN 0.763 nan 8.150 nan 0.000 0.538 80 L N 2.635 123.841 121.223 -0.027 0.000 3.202 80 L HA 0.159 4.503 4.340 0.007 0.000 0.278 80 L C 0.911 177.744 176.870 -0.062 0.000 1.268 80 L CA -0.159 54.655 54.840 -0.043 0.000 1.034 80 L CB -0.017 42.016 42.059 -0.045 0.000 1.407 80 L HN 0.722 nan 8.230 nan 0.000 0.581 81 S N -2.518 113.142 115.700 -0.066 0.000 2.681 81 S HA 0.222 4.696 4.470 0.007 0.000 0.270 81 S C 0.539 175.086 174.600 -0.088 0.000 1.209 81 S CA -0.601 57.532 58.200 -0.112 0.000 0.988 81 S CB 1.416 64.548 63.200 -0.114 0.000 1.006 81 S HN 0.093 nan 8.310 nan 0.000 0.558 82 D N 0.671 121.006 120.400 -0.108 0.000 2.324 82 D HA 0.126 4.770 4.640 0.007 0.000 0.235 82 D C -0.278 175.994 176.300 -0.047 0.000 1.095 82 D CA 0.428 54.386 54.000 -0.069 0.000 0.871 82 D CB -0.403 40.355 40.800 -0.070 0.000 0.906 82 D HN 0.482 nan 8.370 nan 0.000 0.522 83 N N 1.156 119.830 118.700 -0.044 0.000 2.479 83 N HA 0.025 4.769 4.740 0.007 0.000 0.261 83 N C 0.080 175.582 175.510 -0.014 0.000 0.979 83 N CA -0.275 52.760 53.050 -0.025 0.000 0.930 83 N CB 1.429 39.902 38.487 -0.023 0.000 1.172 83 N HN -0.245 nan 8.380 nan 0.000 0.499 84 D N 2.614 123.009 120.400 -0.008 0.000 2.269 84 D HA -0.044 4.600 4.640 0.007 0.000 0.208 84 D C 1.501 177.811 176.300 0.017 0.000 0.963 84 D CA 0.597 54.598 54.000 0.002 0.000 0.864 84 D CB 0.313 41.113 40.800 0.000 0.000 0.936 84 D HN 0.676 nan 8.370 nan 0.000 0.505 85 A N 1.310 124.137 122.820 0.010 0.000 1.873 85 A HA -0.167 4.157 4.320 0.007 0.000 0.215 85 A C 1.853 179.463 177.584 0.044 0.000 1.186 85 A CA 1.381 53.428 52.037 0.016 0.000 0.616 85 A CB -0.285 18.703 19.000 -0.020 0.000 0.823 85 A HN -0.027 nan 8.150 nan 0.000 0.442 86 D N 0.076 120.492 120.400 0.027 0.000 2.117 86 D HA -0.134 4.511 4.640 0.007 0.000 0.197 86 D C 1.740 178.102 176.300 0.102 0.000 0.987 86 D CA 1.442 55.480 54.000 0.064 0.000 0.829 86 D CB -0.598 40.220 40.800 0.030 0.000 0.961 86 D HN 0.659 nan 8.370 nan 0.000 0.460 87 N N 0.373 119.108 118.700 0.057 0.000 2.120 87 N HA -0.115 4.629 4.740 0.007 0.000 0.188 87 N C 1.814 177.364 175.510 0.067 0.000 1.024 87 N CA 0.993 54.071 53.050 0.047 0.000 0.852 87 N CB -0.014 38.482 38.487 0.015 0.000 1.003 87 N HN 0.082 nan 8.380 nan 0.000 0.424 88 A N 0.693 123.563 122.820 0.083 0.000 1.933 88 A HA -0.149 4.175 4.320 0.007 0.000 0.218 88 A C 1.910 179.577 177.584 0.137 0.000 1.175 88 A CA 1.058 53.151 52.037 0.093 0.000 0.628 88 A CB -0.721 18.337 19.000 0.096 0.000 0.814 88 A HN 0.305 nan 8.150 nan 0.000 0.444 89 F N 0.150 120.101 119.950 0.002 0.000 2.163 89 F HA -0.079 4.452 4.527 0.007 0.000 0.297 89 F C 2.372 178.173 175.800 0.002 0.000 1.094 89 F CA 1.391 59.393 58.000 0.003 0.000 1.290 89 F CB -0.286 38.716 39.000 0.002 0.000 1.017 89 F HN 0.024 nan 8.300 nan 0.000 0.483 90 V N -0.438 119.545 119.914 0.115 0.000 2.324 90 V HA -0.336 3.788 4.120 0.007 0.000 0.250 90 V C 2.342 178.408 176.094 -0.046 0.000 1.060 90 V CA 1.847 64.161 62.300 0.023 0.000 1.042 90 V CB -0.801 31.048 31.823 0.043 0.000 0.650 90 V HN 0.215 nan 8.190 nan 0.000 0.450 91 V N -0.484 119.415 119.914 -0.026 0.000 2.343 91 V HA -0.258 3.866 4.120 0.007 0.000 0.247 91 V C 2.271 178.313 176.094 -0.086 0.000 1.051 91 V CA 1.941 64.218 62.300 -0.038 0.000 1.036 91 V CB -0.579 31.241 31.823 -0.006 0.000 0.654 91 V HN 0.435 nan 8.190 nan 0.000 0.451 92 L N -0.028 121.110 121.223 -0.141 0.000 1.989 92 L HA -0.184 4.160 4.340 0.007 0.000 0.211 92 L C 2.713 179.422 176.870 -0.267 0.000 1.071 92 L CA 1.898 56.611 54.840 -0.212 0.000 0.749 92 L CB -0.773 41.100 42.059 -0.310 0.000 0.890 92 L HN 0.326 nan 8.230 nan 0.000 0.431 93 S N 0.138 115.611 115.700 -0.379 0.000 2.359 93 S HA -0.280 4.195 4.470 0.007 0.000 0.223 93 S C 2.180 176.686 174.600 -0.156 0.000 1.039 93 S CA 1.466 59.491 58.200 -0.292 0.000 1.042 93 S CB -0.529 62.520 63.200 -0.253 0.000 0.915 93 S HN 0.528 nan 8.310 nan 0.000 0.439 94 A N 2.026 124.775 122.820 -0.118 0.000 1.883 94 A HA -0.143 4.181 4.320 0.007 0.000 0.217 94 A C 2.053 179.594 177.584 -0.071 0.000 1.186 94 A CA 1.387 53.378 52.037 -0.077 0.000 0.624 94 A CB -0.409 18.557 19.000 -0.058 0.000 0.822 94 A HN 0.268 nan 8.150 nan 0.000 0.444 95 K N -0.249 120.105 120.400 -0.077 0.000 2.209 95 K HA -0.152 4.173 4.320 0.007 0.000 0.204 95 K C 1.300 177.858 176.600 -0.071 0.000 1.048 95 K CA 1.573 57.820 56.287 -0.066 0.000 0.940 95 K CB -0.416 32.045 32.500 -0.065 0.000 0.729 95 K HN 0.631 nan 8.250 nan 0.000 0.451 96 D N -0.170 120.177 120.400 -0.089 0.000 2.323 96 D HA 0.036 4.680 4.640 0.007 0.000 0.209 96 D C 1.685 177.947 176.300 -0.063 0.000 0.973 96 D CA 0.508 54.460 54.000 -0.081 0.000 0.874 96 D CB 0.341 41.078 40.800 -0.106 0.000 0.930 96 D HN 0.077 nan 8.370 nan 0.000 0.521 97 M N -1.353 118.211 119.600 -0.061 0.000 2.384 97 M HA 0.069 4.553 4.480 0.007 0.000 0.258 97 M C 2.080 178.356 176.300 -0.039 0.000 1.130 97 M CA 0.647 55.919 55.300 -0.047 0.000 1.187 97 M CB -0.052 32.521 32.600 -0.045 0.000 1.307 97 M HN -0.067 nan 8.290 nan 0.000 0.468 98 S N -1.486 114.190 115.700 -0.040 0.000 2.620 98 S HA 0.079 4.553 4.470 0.007 0.000 0.234 98 S C 1.345 175.925 174.600 -0.034 0.000 1.064 98 S CA 0.973 59.153 58.200 -0.035 0.000 0.920 98 S CB 0.291 63.470 63.200 -0.035 0.000 0.826 98 S HN 0.511 nan 8.310 nan 0.000 0.557 99 S N 0.810 116.488 115.700 -0.037 0.000 1.276 99 S HA -0.213 4.261 4.470 0.007 0.000 0.251 99 S C 0.632 175.214 174.600 -0.030 0.000 0.601 99 S CA 1.760 59.938 58.200 -0.036 0.000 1.044 99 S CB -2.474 60.706 63.200 -0.033 0.000 1.060 99 S HN 0.725 nan 8.310 nan 0.000 0.493 100 D N 2.668 123.052 120.400 -0.027 0.000 2.363 100 D HA 0.255 4.899 4.640 0.007 0.000 0.220 100 D C 0.753 177.037 176.300 -0.027 0.000 0.994 100 D CA 0.762 54.748 54.000 -0.024 0.000 0.890 100 D CB -0.437 40.350 40.800 -0.022 0.000 0.906 100 D HN 0.663 nan 8.370 nan 0.000 0.530 101 V N 0.531 120.426 119.914 -0.032 0.000 2.655 101 V HA 0.034 4.158 4.120 0.007 0.000 0.300 101 V C 0.262 176.338 176.094 -0.030 0.000 1.044 101 V CA -0.569 61.708 62.300 -0.039 0.000 1.095 101 V CB 0.593 32.389 31.823 -0.045 0.000 0.952 101 V HN 0.073 nan 8.190 nan 0.000 0.485 102 K N 4.507 124.890 120.400 -0.029 0.000 2.276 102 K HA 0.438 4.762 4.320 0.007 0.000 0.283 102 K C -0.157 176.442 176.600 -0.003 0.000 1.044 102 K CA -0.156 56.125 56.287 -0.009 0.000 0.944 102 K CB 0.750 33.252 32.500 0.003 0.000 1.012 102 K HN 0.957 nan 8.250 nan 0.000 0.472 103 T N -0.194 114.361 114.554 0.001 0.000 2.856 103 T HA 0.546 4.900 4.350 0.007 0.000 0.283 103 T C -0.600 174.101 174.700 0.002 0.000 1.008 103 T CA -0.888 61.213 62.100 0.001 0.000 0.997 103 T CB 1.569 70.434 68.868 -0.005 0.000 0.992 103 T HN 0.185 nan 8.240 nan 0.000 0.454 104 V N 3.737 123.650 119.914 -0.000 0.000 2.588 104 V HA 0.673 4.798 4.120 0.007 0.000 0.304 104 V C -0.630 175.450 176.094 -0.023 0.000 1.042 104 V CA -0.931 61.359 62.300 -0.017 0.000 0.877 104 V CB 1.697 33.509 31.823 -0.020 0.000 0.996 104 V HN 1.004 nan 8.190 nan 0.000 0.425 105 L N 3.857 125.060 121.223 -0.034 0.000 2.436 105 L HA 0.933 5.278 4.340 0.007 0.000 0.268 105 L C -0.270 176.573 176.870 -0.046 0.000 0.974 105 L CA -0.395 54.427 54.840 -0.030 0.000 0.826 105 L CB 1.802 43.851 42.059 -0.017 0.000 1.291 105 L HN 0.779 nan 8.230 nan 0.000 0.406 106 A N 4.218 127.011 122.820 -0.045 0.000 2.312 106 A HA 0.698 5.022 4.320 0.007 0.000 0.326 106 A C -0.687 176.876 177.584 -0.035 0.000 1.172 106 A CA -0.476 51.529 52.037 -0.052 0.000 0.821 106 A CB 1.592 20.557 19.000 -0.058 0.000 1.166 106 A HN 0.749 nan 8.150 nan 0.000 0.493 107 V N 1.193 121.089 119.914 -0.030 0.000 2.472 107 V HA 0.549 4.673 4.120 0.007 0.000 0.290 107 V C 0.659 176.743 176.094 -0.017 0.000 1.037 107 V CA 0.193 62.482 62.300 -0.019 0.000 0.908 107 V CB 1.072 32.888 31.823 -0.013 0.000 0.985 107 V HN 0.808 nan 8.190 nan 0.000 0.454 108 S N 2.324 118.014 115.700 -0.016 0.000 2.388 108 S HA 0.018 4.492 4.470 0.007 0.000 0.223 108 S C 0.626 175.221 174.600 -0.008 0.000 1.034 108 S CA 1.131 59.322 58.200 -0.015 0.000 0.963 108 S CB -0.152 63.036 63.200 -0.019 0.000 0.827 108 S HN 0.991 nan 8.310 nan 0.000 0.481 109 D N 1.039 121.435 120.400 -0.006 0.000 2.414 109 D HA 0.319 4.963 4.640 0.007 0.000 0.232 109 D C 1.004 177.303 176.300 -0.001 0.000 1.070 109 D CA -0.232 53.767 54.000 -0.003 0.000 0.839 109 D CB 1.334 42.132 40.800 -0.003 0.000 1.079 109 D HN 0.090 nan 8.370 nan 0.000 0.521 110 S N 3.968 119.670 115.700 0.003 0.000 2.440 110 S HA -0.218 4.256 4.470 0.007 0.000 0.240 110 S C 1.540 176.142 174.600 0.003 0.000 1.014 110 S CA 0.649 58.853 58.200 0.005 0.000 0.980 110 S CB -0.133 63.073 63.200 0.010 0.000 0.775 110 S HN 0.390 nan 8.310 nan 0.000 0.499 111 K N 2.002 122.403 120.400 0.002 0.000 2.147 111 K HA 0.069 4.394 4.320 0.007 0.000 0.205 111 K C 1.247 177.848 176.600 0.000 0.000 1.049 111 K CA 0.863 57.151 56.287 0.001 0.000 0.936 111 K CB -0.667 31.833 32.500 0.001 0.000 0.722 111 K HN 0.478 nan 8.250 nan 0.000 0.446 112 N N 1.542 120.242 118.700 -0.000 0.000 2.521 112 N HA -0.074 4.670 4.740 0.007 0.000 0.188 112 N C 1.549 177.057 175.510 -0.003 0.000 1.146 112 N CA 0.065 53.115 53.050 -0.000 0.000 0.893 112 N CB -0.075 38.413 38.487 0.001 0.000 0.975 112 N HN 0.096 nan 8.380 nan 0.000 0.451 113 L N 1.742 122.963 121.223 -0.004 0.000 1.997 113 L HA -0.213 4.131 4.340 0.007 0.000 0.216 113 L C 1.189 178.051 176.870 -0.014 0.000 1.074 113 L CA 1.895 56.730 54.840 -0.008 0.000 0.763 113 L CB -0.906 41.150 42.059 -0.004 0.000 0.890 113 L HN 0.215 nan 8.230 nan 0.000 0.434 114 N N -0.658 118.035 118.700 -0.012 0.000 2.223 114 N HA -0.200 4.544 4.740 0.007 0.000 0.185 114 N C 1.648 177.147 175.510 -0.017 0.000 1.016 114 N CA 1.023 54.063 53.050 -0.018 0.000 0.863 114 N CB 0.063 38.543 38.487 -0.011 0.000 0.983 114 N HN 0.460 nan 8.380 nan 0.000 0.429 115 K N 0.964 121.360 120.400 -0.007 0.000 1.985 115 K HA -0.125 4.199 4.320 0.007 0.000 0.210 115 K C 2.116 178.717 176.600 0.001 0.000 1.047 115 K CA 1.319 57.607 56.287 0.001 0.000 0.932 115 K CB -0.324 32.181 32.500 0.008 0.000 0.716 115 K HN 0.235 nan 8.250 nan 0.000 0.439 116 I N 0.016 120.585 120.570 -0.003 0.000 2.454 116 I HA -0.182 3.992 4.170 0.007 0.000 0.254 116 I C 1.533 177.633 176.117 -0.028 0.000 1.156 116 I CA 1.479 62.778 61.300 -0.002 0.000 1.433 116 I CB -0.299 37.700 38.000 -0.002 0.000 1.082 116 I HN -0.087 nan 8.210 nan 0.000 0.432 117 K N 1.085 121.452 120.400 -0.055 0.000 2.160 117 K HA -0.112 4.212 4.320 0.007 0.000 0.206 117 K C 1.967 178.445 176.600 -0.203 0.000 1.047 117 K CA 2.006 58.220 56.287 -0.121 0.000 0.930 117 K CB -0.531 31.902 32.500 -0.111 0.000 0.720 117 K HN 0.540 nan 8.250 nan 0.000 0.450 118 M N 0.690 120.238 119.600 -0.088 0.000 2.374 118 M HA -0.101 4.383 4.480 0.007 0.000 0.264 118 M C 1.872 178.283 176.300 0.185 0.000 1.067 118 M CA 0.967 56.266 55.300 -0.002 0.000 1.103 118 M CB -0.185 32.443 32.600 0.047 0.000 1.402 118 M HN -0.080 nan 8.290 nan 0.000 0.444 119 V N -4.081 115.910 119.914 0.128 0.000 3.649 119 V HA 0.069 4.193 4.120 0.007 0.000 0.275 119 V C -0.224 176.020 176.094 0.250 0.000 1.281 119 V CA -0.054 62.354 62.300 0.180 0.000 1.143 119 V CB -1.556 30.316 31.823 0.081 0.000 0.892 119 V HN 0.592 nan 8.190 nan 0.000 0.441 120 H N -0.128 118.937 119.070 -0.008 0.000 2.677 120 H HA -0.094 4.466 4.556 0.007 0.000 0.321 120 H C -2.127 173.193 175.328 -0.014 0.000 1.171 120 H CA 0.666 56.708 56.048 -0.010 0.000 1.139 120 H CB -1.991 27.765 29.762 -0.011 0.000 1.515 120 H HN 0.602 nan 8.280 nan 0.000 0.423 121 P HA 0.028 nan 4.420 nan 0.000 0.274 121 P C 0.534 177.845 177.300 0.018 0.000 1.231 121 P CA -0.271 62.845 63.100 0.026 0.000 0.790 121 P CB 1.191 32.892 31.700 0.003 0.000 0.951 122 D N 0.887 121.295 120.400 0.013 0.000 2.144 122 D HA 0.005 4.650 4.640 0.007 0.000 0.200 122 D C 0.848 177.145 176.300 -0.004 0.000 0.978 122 D CA 1.541 55.546 54.000 0.009 0.000 0.833 122 D CB 0.146 40.952 40.800 0.010 0.000 0.961 122 D HN 0.396 nan 8.370 nan 0.000 0.470 123 I N 0.636 121.197 120.570 -0.015 0.000 2.582 123 I HA 0.326 4.500 4.170 0.007 0.000 0.292 123 I C -0.653 175.434 176.117 -0.049 0.000 1.066 123 I CA -0.642 60.637 61.300 -0.035 0.000 1.053 123 I CB 2.812 40.786 38.000 -0.043 0.000 1.241 123 I HN -0.316 nan 8.210 nan 0.000 0.421 124 I N 6.376 126.908 120.570 -0.063 0.000 2.436 124 I HA 0.378 4.552 4.170 0.007 0.000 0.289 124 I C -1.189 174.861 176.117 -0.111 0.000 1.010 124 I CA -0.758 60.500 61.300 -0.069 0.000 1.098 124 I CB 2.332 40.303 38.000 -0.048 0.000 1.266 124 I HN 0.302 nan 8.210 nan 0.000 0.434 125 L N 6.194 127.344 121.223 -0.122 0.000 2.377 125 L HA 0.464 4.808 4.340 0.007 0.000 0.270 125 L C -0.492 176.318 176.870 -0.100 0.000 0.991 125 L CA 0.143 54.875 54.840 -0.180 0.000 0.851 125 L CB 1.666 43.583 42.059 -0.237 0.000 1.218 125 L HN 0.520 nan 8.230 nan 0.000 0.420 126 S N 6.252 121.922 115.700 -0.049 0.000 2.434 126 S HA 0.492 4.966 4.470 0.007 0.000 0.318 126 S C -1.733 172.896 174.600 0.049 0.000 1.062 126 S CA -1.312 56.889 58.200 0.003 0.000 1.116 126 S CB 0.899 64.114 63.200 0.025 0.000 0.977 126 S HN 0.617 nan 8.310 nan 0.000 0.480 127 P HA -0.144 nan 4.420 nan 0.000 0.217 127 P C 1.232 178.592 177.300 0.099 0.000 1.151 127 P CA 1.071 64.214 63.100 0.072 0.000 0.849 127 P CB 0.241 31.958 31.700 0.030 0.000 0.787 128 Q N -1.228 118.611 119.800 0.065 0.000 2.096 128 Q HA 0.002 4.346 4.340 0.007 0.000 0.197 128 Q C 2.059 178.095 176.000 0.060 0.000 0.964 128 Q CA 1.184 57.018 55.803 0.052 0.000 0.838 128 Q CB -0.768 27.988 28.738 0.030 0.000 0.906 128 Q HN 0.228 nan 8.270 nan 0.000 0.444 129 L N -1.275 119.993 121.223 0.076 0.000 2.095 129 L HA -0.031 4.313 4.340 0.007 0.000 0.204 129 L C 1.996 178.934 176.870 0.114 0.000 1.080 129 L CA 0.638 55.522 54.840 0.074 0.000 0.759 129 L CB -0.479 41.620 42.059 0.067 0.000 0.914 129 L HN 0.195 nan 8.230 nan 0.000 0.439 130 F N 1.610 121.554 119.950 -0.011 0.000 2.102 130 F HA -0.121 4.406 4.527 0.001 0.000 0.298 130 F C 2.265 178.059 175.800 -0.010 0.000 1.105 130 F CA 1.644 59.637 58.000 -0.011 0.000 1.239 130 F CB -0.628 38.364 39.000 -0.013 0.000 0.991 130 F HN -0.030 nan 8.300 nan 0.000 0.474 131 G N -0.966 107.882 108.800 0.080 0.000 2.422 131 G HA2 -0.239 3.725 3.960 0.007 0.000 0.218 131 G HA3 -0.239 3.725 3.960 0.007 0.000 0.218 131 G C 1.724 176.579 174.900 -0.074 0.000 1.140 131 G CA 1.054 46.131 45.100 -0.039 0.000 0.775 131 G HN 0.521 nan 8.290 nan 0.000 0.545 132 S N 0.185 115.864 115.700 -0.036 0.000 2.387 132 S HA -0.034 4.440 4.470 0.007 0.000 0.226 132 S C 2.015 176.575 174.600 -0.066 0.000 1.026 132 S CA 1.479 59.657 58.200 -0.038 0.000 0.972 132 S CB -0.227 62.966 63.200 -0.013 0.000 0.814 132 S HN 0.511 nan 8.310 nan 0.000 0.477 133 E N 1.010 121.159 120.200 -0.085 0.000 2.106 133 E HA -0.052 4.302 4.350 0.007 0.000 0.192 133 E C 1.955 178.466 176.600 -0.150 0.000 0.984 133 E CA 1.184 57.524 56.400 -0.100 0.000 0.806 133 E CB -0.217 29.430 29.700 -0.089 0.000 0.750 133 E HN 0.647 nan 8.360 nan 0.000 0.458 134 I N 0.845 121.269 120.570 -0.243 0.000 2.252 134 I HA -0.252 3.922 4.170 0.007 0.000 0.245 134 I C 2.485 178.514 176.117 -0.147 0.000 1.102 134 I CA 0.594 61.745 61.300 -0.249 0.000 1.385 134 I CB -0.140 37.627 38.000 -0.388 0.000 1.064 134 I HN 0.256 nan 8.210 nan 0.000 0.414 135 L N 0.599 121.751 121.223 -0.118 0.000 2.012 135 L HA -0.250 4.094 4.340 0.007 0.000 0.210 135 L C 2.850 179.684 176.870 -0.061 0.000 1.073 135 L CA 1.670 56.465 54.840 -0.075 0.000 0.748 135 L CB -0.463 41.563 42.059 -0.055 0.000 0.891 135 L HN 0.260 nan 8.230 nan 0.000 0.431 136 A N -0.088 122.696 122.820 -0.060 0.000 1.883 136 A HA -0.286 4.038 4.320 0.007 0.000 0.217 136 A C 2.212 179.768 177.584 -0.046 0.000 1.186 136 A CA 1.979 53.989 52.037 -0.046 0.000 0.624 136 A CB -0.487 18.488 19.000 -0.042 0.000 0.822 136 A HN 0.314 nan 8.150 nan 0.000 0.444 137 R N -0.690 119.775 120.500 -0.058 0.000 2.070 137 R HA -0.062 4.282 4.340 0.007 0.000 0.233 137 R C 2.071 178.344 176.300 -0.046 0.000 1.137 137 R CA 1.530 57.599 56.100 -0.052 0.000 0.945 137 R CB -1.080 29.182 30.300 -0.063 0.000 0.845 137 R HN 0.340 nan 8.270 nan 0.000 0.430 138 V N 0.966 120.848 119.914 -0.054 0.000 2.332 138 V HA -0.243 3.881 4.120 0.007 0.000 0.248 138 V C 2.173 178.247 176.094 -0.033 0.000 1.055 138 V CA 1.791 64.065 62.300 -0.044 0.000 1.038 138 V CB -0.480 31.314 31.823 -0.048 0.000 0.651 138 V HN 0.278 nan 8.190 nan 0.000 0.450 139 L N 0.060 121.263 121.223 -0.033 0.000 2.217 139 L HA -0.086 4.258 4.340 0.007 0.000 0.211 139 L C 2.072 178.928 176.870 -0.022 0.000 1.107 139 L CA 1.278 56.102 54.840 -0.025 0.000 0.783 139 L CB -0.518 41.526 42.059 -0.025 0.000 0.919 139 L HN 0.384 nan 8.230 nan 0.000 0.442 140 N N 0.152 118.837 118.700 -0.024 0.000 2.449 140 N HA -0.001 4.744 4.740 0.007 0.000 0.191 140 N C 1.244 176.743 175.510 -0.019 0.000 1.161 140 N CA 0.806 53.844 53.050 -0.021 0.000 0.863 140 N CB 0.269 38.743 38.487 -0.022 0.000 0.980 140 N HN 0.268 nan 8.380 nan 0.000 0.458 141 G N -0.179 108.609 108.800 -0.020 0.000 2.189 141 G HA2 -0.308 3.656 3.960 0.007 0.000 0.267 141 G HA3 -0.308 3.656 3.960 0.007 0.000 0.267 141 G C -0.222 174.668 174.900 -0.018 0.000 0.975 141 G CA 0.389 45.479 45.100 -0.017 0.000 0.644 141 G HN 0.529 nan 8.290 nan 0.000 0.537 142 E N 0.697 120.884 120.200 -0.021 0.000 2.383 142 E HA 0.408 4.762 4.350 0.007 0.000 0.264 142 E C 0.104 176.691 176.600 -0.023 0.000 1.050 142 E CA -0.078 56.310 56.400 -0.021 0.000 0.896 142 E CB 0.779 30.465 29.700 -0.024 0.000 0.982 142 E HN 0.528 nan 8.360 nan 0.000 0.424 143 E N 1.994 122.183 120.200 -0.019 0.000 2.197 143 E HA 0.293 4.647 4.350 0.007 0.000 0.281 143 E C -0.507 176.082 176.600 -0.020 0.000 0.995 143 E CA -0.383 56.006 56.400 -0.018 0.000 0.808 143 E CB 1.217 30.909 29.700 -0.012 0.000 1.093 143 E HN 0.324 nan 8.360 nan 0.000 0.394 144 I N 4.122 124.678 120.570 -0.024 0.000 2.328 144 I HA 0.138 4.312 4.170 0.007 0.000 0.287 144 I C 0.542 176.652 176.117 -0.012 0.000 1.012 144 I CA -0.482 60.803 61.300 -0.024 0.000 1.195 144 I CB 0.463 38.437 38.000 -0.044 0.000 1.350 144 I HN 0.523 nan 8.210 nan 0.000 0.464 145 N N 4.824 123.522 118.700 -0.004 0.000 2.405 145 N HA 0.108 4.853 4.740 0.007 0.000 0.269 145 N C 0.721 176.239 175.510 0.012 0.000 1.249 145 N CA -0.844 52.208 53.050 0.003 0.000 0.974 145 N CB 0.780 39.270 38.487 0.004 0.000 1.204 145 N HN 0.532 nan 8.380 nan 0.000 0.565 146 N N 0.243 118.953 118.700 0.016 0.000 2.166 146 N HA -0.183 4.561 4.740 0.007 0.000 0.186 146 N C 0.328 175.855 175.510 0.029 0.000 1.019 146 N CA 1.455 54.520 53.050 0.025 0.000 0.856 146 N CB -0.326 38.175 38.487 0.022 0.000 0.993 146 N HN 0.499 nan 8.380 nan 0.000 0.426 147 D N 0.402 120.815 120.400 0.022 0.000 2.178 147 D HA -0.069 4.576 4.640 0.007 0.000 0.202 147 D C 2.017 178.333 176.300 0.028 0.000 0.974 147 D CA 0.759 54.773 54.000 0.023 0.000 0.841 147 D CB -0.118 40.692 40.800 0.017 0.000 0.953 147 D HN 0.423 nan 8.370 nan 0.000 0.478 148 M N -0.422 119.192 119.600 0.024 0.000 2.156 148 M HA -0.072 4.413 4.480 0.007 0.000 0.264 148 M C 1.989 178.317 176.300 0.047 0.000 1.067 148 M CA 0.619 55.933 55.300 0.024 0.000 1.131 148 M CB -0.059 32.545 32.600 0.006 0.000 1.368 148 M HN 0.017 nan 8.290 nan 0.000 0.416 149 L N 0.167 121.425 121.223 0.057 0.000 1.976 149 L HA -0.133 4.211 4.340 0.007 0.000 0.209 149 L C 2.278 179.240 176.870 0.154 0.000 1.071 149 L CA 1.637 56.548 54.840 0.119 0.000 0.746 149 L CB -0.554 41.573 42.059 0.113 0.000 0.890 149 L HN 0.015 nan 8.230 nan 0.000 0.432 150 V N -1.085 118.885 119.914 0.092 0.000 2.469 150 V HA -0.288 3.836 4.120 0.007 0.000 0.251 150 V C 2.757 178.887 176.094 0.060 0.000 1.064 150 V CA 1.759 64.099 62.300 0.066 0.000 1.066 150 V CB -0.823 31.024 31.823 0.040 0.000 0.667 150 V HN 0.648 nan 8.190 nan 0.000 0.461 151 S N -0.474 115.263 115.700 0.062 0.000 2.419 151 S HA -0.151 4.323 4.470 0.007 0.000 0.233 151 S C 1.805 176.446 174.600 0.068 0.000 1.016 151 S CA 1.500 59.731 58.200 0.051 0.000 0.974 151 S CB -0.303 62.921 63.200 0.040 0.000 0.786 151 S HN 0.611 nan 8.310 nan 0.000 0.492 152 M N 0.218 119.892 119.600 0.122 0.000 2.595 152 M HA 0.210 4.695 4.480 0.007 0.000 0.248 152 M C 1.383 177.764 176.300 0.134 0.000 1.119 152 M CA 0.544 55.950 55.300 0.176 0.000 1.079 152 M CB 0.031 32.823 32.600 0.319 0.000 1.472 152 M HN 0.307 nan 8.290 nan 0.000 0.501 153 L N -0.797 120.461 121.223 0.057 0.000 2.445 153 L HA 0.239 4.583 4.340 0.007 0.000 0.207 153 L C 0.663 177.512 176.870 -0.035 0.000 1.053 153 L CA -0.075 54.733 54.840 -0.053 0.000 0.841 153 L CB 0.216 42.215 42.059 -0.100 0.000 1.074 153 L HN 0.152 nan 8.230 nan 0.000 0.479 154 L N 1.544 122.763 121.223 -0.006 0.000 2.410 154 L HA 0.067 4.411 4.340 0.007 0.000 0.273 154 L C -0.044 176.824 176.870 -0.004 0.000 1.152 154 L CA -0.026 54.811 54.840 -0.004 0.000 0.855 154 L CB 0.383 42.446 42.059 0.006 0.000 1.129 154 L HN 0.198 nan 8.230 nan 0.000 0.463 155 N N 0.000 118.694 118.700 -0.010 0.000 1.763 155 N HA 0.000 4.744 4.740 0.007 0.000 0.220 155 N CA 0.000 53.040 53.050 -0.017 0.000 0.885 155 N CB 0.000 38.468 38.487 -0.032 0.000 1.341 155 N HN 0.000 nan 8.380 nan 0.000 0.667