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 2ql6_1_K DATA FIRST_RESID 2 DATA SEQUENCE KTFIIGISGV TNSGKTTLAK NLQKHLPNCS VISQDDFFKP ESEIETDKNG DATA SEQUENCE FLQYDVLEAL NXEKXXSAIS CWXESARHXX XXXXXXXXXX IPILIIEGFL DATA SEQUENCE LFNYKPLDTI WNRSYFLTIP YEECKRRRST RVYQPPDSPG YFDGHVWPXY DATA SEQUENCE LKYRQEXQDI TWEVVYLDGT KSEEDLFLQV YEDLIQELAK Q 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.653 176.600 0.088 0.000 0.988 2 K CA 0.000 56.318 56.287 0.052 0.000 0.838 2 K CB 0.000 32.502 32.500 0.003 0.000 1.064 3 T N -1.632 113.007 114.554 0.141 0.000 2.893 3 T HA 0.626 4.975 4.350 -0.001 0.000 0.293 3 T C -1.179 173.718 174.700 0.329 0.000 1.027 3 T CA -0.607 61.645 62.100 0.254 0.000 0.988 3 T CB 1.675 70.714 68.868 0.285 0.000 1.043 3 T HN 0.057 nan 8.240 nan 0.000 0.461 4 F N 3.608 123.691 119.950 0.221 0.000 2.411 4 F HA 0.619 5.145 4.527 -0.001 0.000 0.352 4 F C -0.612 175.283 175.800 0.159 0.000 1.123 4 F CA -1.348 56.751 58.000 0.165 0.000 1.044 4 F CB 0.881 39.968 39.000 0.144 0.000 1.135 4 F HN 0.462 nan 8.300 nan 0.000 0.461 5 I N 7.751 128.231 120.570 -0.149 0.000 2.339 5 I HA 0.348 4.518 4.170 -0.001 0.000 0.290 5 I C -0.261 175.860 176.117 0.007 0.000 0.994 5 I CA -0.689 60.578 61.300 -0.055 0.000 1.191 5 I CB 1.145 39.101 38.000 -0.073 0.000 1.343 5 I HN 0.456 nan 8.210 nan 0.000 0.458 6 I N 4.941 125.612 120.570 0.169 0.000 2.404 6 I HA 0.581 4.750 4.170 -0.001 0.000 0.293 6 I C 0.612 176.894 176.117 0.274 0.000 0.992 6 I CA -0.404 61.043 61.300 0.246 0.000 1.149 6 I CB 2.159 40.361 38.000 0.338 0.000 1.315 6 I HN 0.627 nan 8.210 nan 0.000 0.446 7 G N 6.677 115.532 108.800 0.092 0.000 2.415 7 G HA2 0.788 4.747 3.960 -0.001 0.000 0.327 7 G HA3 0.788 4.747 3.960 -0.001 0.000 0.327 7 G C -0.817 174.111 174.900 0.047 0.000 1.182 7 G CA -0.413 44.558 45.100 -0.215 0.000 0.924 7 G HN 0.508 nan 8.290 nan 0.000 0.470 8 I N 1.908 122.498 120.570 0.033 0.000 2.476 8 I HA 0.321 4.491 4.170 -0.001 0.000 0.281 8 I C 0.025 176.097 176.117 -0.075 0.000 1.040 8 I CA -0.420 60.937 61.300 0.094 0.000 1.094 8 I CB 1.797 39.856 38.000 0.098 0.000 1.219 8 I HN 0.483 nan 8.210 nan 0.000 0.450 9 S N 3.883 119.498 115.700 -0.142 0.000 2.751 9 S HA 1.021 5.491 4.470 -0.001 0.000 0.310 9 S C -0.359 173.985 174.600 -0.427 0.000 1.128 9 S CA -0.124 57.895 58.200 -0.301 0.000 0.931 9 S CB 2.190 65.009 63.200 -0.636 0.000 1.177 9 S HN 0.949 nan 8.310 nan 0.000 0.530 10 G N -0.169 108.344 108.800 -0.477 0.000 2.350 10 G HA2 0.300 4.260 3.960 -0.001 0.000 0.304 10 G HA3 0.300 4.260 3.960 -0.001 0.000 0.304 10 G C -0.952 173.853 174.900 -0.159 0.000 1.421 10 G CA -0.174 44.470 45.100 -0.760 0.000 0.934 10 G HN 1.045 nan 8.290 nan 0.000 0.632 11 V N -0.011 119.810 119.914 -0.154 0.000 3.287 11 V HA 0.518 4.638 4.120 -0.001 0.000 0.306 11 V C 1.550 177.631 176.094 -0.022 0.000 1.103 11 V CA 1.031 63.229 62.300 -0.171 0.000 1.159 11 V CB 1.398 32.756 31.823 -0.774 0.000 1.036 11 V HN 1.466 nan 8.190 nan 0.000 0.487 12 T N 4.177 118.758 114.554 0.044 0.000 2.933 12 T HA 0.033 4.382 4.350 -0.001 0.000 0.306 12 T C 0.702 175.446 174.700 0.074 0.000 1.045 12 T CA 1.227 63.367 62.100 0.068 0.000 1.143 12 T CB -0.859 68.045 68.868 0.060 0.000 1.003 12 T HN 1.096 nan 8.240 nan 0.000 0.540 13 N N 1.641 120.382 118.700 0.068 0.000 2.747 13 N HA -0.198 4.542 4.740 -0.001 0.000 0.249 13 N C 0.945 176.470 175.510 0.025 0.000 1.107 13 N CA 1.004 54.083 53.050 0.049 0.000 0.707 13 N CB -1.292 37.229 38.487 0.057 0.000 1.054 13 N HN 0.657 nan 8.380 nan 0.000 0.555 14 S N -2.074 113.632 115.700 0.011 0.000 2.528 14 S HA 0.374 4.843 4.470 -0.001 0.000 0.219 14 S C 1.561 176.162 174.600 0.002 0.000 0.985 14 S CA 0.552 58.750 58.200 -0.003 0.000 0.914 14 S CB 0.820 63.990 63.200 -0.049 0.000 0.776 14 S HN 1.072 nan 8.310 nan 0.000 0.526 15 G N 1.402 110.204 108.800 0.004 0.000 2.143 15 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.175 15 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.175 15 G C 0.626 175.531 174.900 0.007 0.000 1.004 15 G CA 0.125 45.229 45.100 0.006 0.000 0.671 15 G HN 0.449 nan 8.290 nan 0.000 0.512 16 K N -0.211 120.193 120.400 0.006 0.000 2.057 16 K HA -0.067 4.252 4.320 -0.001 0.000 0.207 16 K C 2.509 179.123 176.600 0.023 0.000 1.049 16 K CA 1.837 58.131 56.287 0.012 0.000 0.931 16 K CB -0.291 32.217 32.500 0.013 0.000 0.714 16 K HN 0.313 nan 8.250 nan 0.000 0.440 17 T N 0.849 115.417 114.554 0.024 0.000 2.746 17 T HA -0.108 4.242 4.350 -0.001 0.000 0.267 17 T C 1.934 176.639 174.700 0.008 0.000 1.039 17 T CA 1.746 63.859 62.100 0.021 0.000 1.142 17 T CB -0.317 68.561 68.868 0.017 0.000 0.866 17 T HN 0.288 nan 8.240 nan 0.000 0.444 18 T N 2.235 116.789 114.554 0.001 0.000 2.821 18 T HA -0.007 4.343 4.350 -0.001 0.000 0.267 18 T C 1.831 176.528 174.700 -0.006 0.000 1.046 18 T CA 0.682 62.775 62.100 -0.011 0.000 1.139 18 T CB -0.349 68.511 68.868 -0.013 0.000 0.871 18 T HN 0.111 nan 8.240 nan 0.000 0.454 19 L N 1.285 122.518 121.223 0.016 0.000 2.156 19 L HA 0.273 4.613 4.340 -0.001 0.000 0.208 19 L C 2.536 179.439 176.870 0.054 0.000 1.095 19 L CA 1.395 56.261 54.840 0.043 0.000 0.770 19 L CB -1.021 41.059 42.059 0.035 0.000 0.914 19 L HN 0.196 nan 8.230 nan 0.000 0.439 20 A N -0.527 122.318 122.820 0.042 0.000 1.877 20 A HA -0.158 4.161 4.320 -0.001 0.000 0.216 20 A C 2.205 179.812 177.584 0.037 0.000 1.186 20 A CA 1.536 53.604 52.037 0.052 0.000 0.620 20 A CB -0.437 18.591 19.000 0.047 0.000 0.822 20 A HN 0.352 nan 8.150 nan 0.000 0.443 21 K N 0.333 120.736 120.400 0.005 0.000 2.097 21 K HA -0.070 4.249 4.320 -0.001 0.000 0.205 21 K C 1.623 178.182 176.600 -0.069 0.000 1.050 21 K CA 1.144 57.415 56.287 -0.027 0.000 0.938 21 K CB -0.599 31.876 32.500 -0.042 0.000 0.718 21 K HN 0.460 nan 8.250 nan 0.000 0.442 22 N N 1.229 119.871 118.700 -0.096 0.000 2.058 22 N HA -0.089 4.651 4.740 -0.001 0.000 0.191 22 N C 2.083 177.504 175.510 -0.147 0.000 1.037 22 N CA 0.971 53.864 53.050 -0.262 0.000 0.848 22 N CB -0.409 37.834 38.487 -0.407 0.000 1.021 22 N HN 0.106 nan 8.380 nan 0.000 0.422 23 L N 1.201 122.500 121.223 0.126 0.000 2.017 23 L HA -0.216 4.123 4.340 -0.001 0.000 0.208 23 L C 2.691 179.668 176.870 0.179 0.000 1.073 23 L CA 1.270 56.295 54.840 0.308 0.000 0.745 23 L CB -0.602 41.620 42.059 0.272 0.000 0.894 23 L HN 0.237 nan 8.230 nan 0.000 0.432 24 Q N 0.799 120.654 119.800 0.091 0.000 2.112 24 Q HA -0.268 4.072 4.340 -0.001 0.000 0.206 24 Q C 2.090 178.089 176.000 -0.002 0.000 0.987 24 Q CA 1.962 57.800 55.803 0.058 0.000 0.858 24 Q CB -0.050 28.706 28.738 0.031 0.000 0.905 24 Q HN 0.369 nan 8.270 nan 0.000 0.420 25 K N -0.986 119.349 120.400 -0.108 0.000 2.147 25 K HA -0.148 4.172 4.320 -0.001 0.000 0.205 25 K C 1.108 177.459 176.600 -0.415 0.000 1.049 25 K CA 1.510 57.619 56.287 -0.296 0.000 0.936 25 K CB -0.017 32.196 32.500 -0.478 0.000 0.722 25 K HN 0.518 nan 8.250 nan 0.000 0.446 26 H N -0.775 118.282 119.070 -0.022 0.000 2.542 26 H HA 0.268 4.823 4.556 -0.001 0.000 0.283 26 H C -0.411 175.031 175.328 0.191 0.000 1.059 26 H CA -0.180 55.893 56.048 0.042 0.000 1.162 26 H CB 0.389 30.107 29.762 -0.074 0.000 1.539 26 H HN -0.090 nan 8.280 nan 0.000 0.543 27 L N 3.321 124.686 121.223 0.237 0.000 2.296 27 L HA 0.379 4.718 4.340 -0.001 0.000 0.286 27 L C -2.254 174.717 176.870 0.168 0.000 1.023 27 L CA -2.126 52.868 54.840 0.258 0.000 0.812 27 L CB 1.901 44.112 42.059 0.254 0.000 1.223 27 L HN 0.011 nan 8.230 nan 0.000 0.421 28 P HA 0.120 nan 4.420 nan 0.000 0.286 28 P C -0.408 176.965 177.300 0.122 0.000 1.269 28 P CA -0.177 62.992 63.100 0.115 0.000 0.787 28 P CB 1.124 32.882 31.700 0.098 0.000 0.920 29 N N 0.543 119.312 118.700 0.115 0.000 2.758 29 N HA -0.159 4.581 4.740 -0.001 0.000 0.248 29 N C -1.179 174.451 175.510 0.201 0.000 1.076 29 N CA 0.386 53.517 53.050 0.135 0.000 0.696 29 N CB -1.764 36.791 38.487 0.114 0.000 0.979 29 N HN 0.530 nan 8.380 nan 0.000 0.550 30 C N 0.606 120.017 119.300 0.185 0.000 2.351 30 C HA 0.823 5.283 4.460 -0.001 0.000 0.326 30 C C 0.423 175.528 174.990 0.192 0.000 1.272 30 C CA -0.157 58.983 59.018 0.205 0.000 1.650 30 C CB 0.739 28.580 27.740 0.168 0.000 2.257 30 C HN 0.483 nan 8.230 nan 0.000 0.505 31 S N 2.613 118.434 115.700 0.202 0.000 2.600 31 S HA 0.841 5.310 4.470 -0.001 0.000 0.300 31 S C -1.142 173.464 174.600 0.010 0.000 1.087 31 S CA -0.536 57.749 58.200 0.142 0.000 0.965 31 S CB 1.899 65.271 63.200 0.286 0.000 1.089 31 S HN 0.701 nan 8.310 nan 0.000 0.496 32 V N 2.338 122.260 119.914 0.013 0.000 2.686 32 V HA 0.542 4.661 4.120 -0.001 0.000 0.306 32 V C -1.095 175.006 176.094 0.012 0.000 1.065 32 V CA -0.519 61.782 62.300 0.002 0.000 0.894 32 V CB 1.632 33.477 31.823 0.035 0.000 1.004 32 V HN 0.754 nan 8.190 nan 0.000 0.424 33 I N 2.844 123.418 120.570 0.006 0.000 2.418 33 I HA 0.481 4.650 4.170 -0.001 0.000 0.287 33 I C -0.078 176.104 176.117 0.108 0.000 1.008 33 I CA -0.266 61.077 61.300 0.071 0.000 1.104 33 I CB 2.101 40.118 38.000 0.029 0.000 1.264 33 I HN 0.471 nan 8.210 nan 0.000 0.438 34 S N 4.380 120.178 115.700 0.163 0.000 2.442 34 S HA 0.151 4.621 4.470 -0.001 0.000 0.297 34 S C 0.765 175.514 174.600 0.247 0.000 1.131 34 S CA -0.525 57.770 58.200 0.159 0.000 1.092 34 S CB 1.724 64.997 63.200 0.122 0.000 0.998 34 S HN 0.720 nan 8.310 nan 0.000 0.478 35 Q N 2.305 122.214 119.800 0.181 0.000 2.297 35 Q HA -0.195 4.144 4.340 -0.001 0.000 0.208 35 Q C 0.565 176.681 176.000 0.193 0.000 0.981 35 Q CA 1.559 57.458 55.803 0.160 0.000 0.876 35 Q CB 0.047 28.802 28.738 0.027 0.000 0.921 35 Q HN 0.672 nan 8.270 nan 0.000 0.446 36 D N 0.563 121.097 120.400 0.224 0.000 2.269 36 D HA -0.118 4.522 4.640 -0.001 0.000 0.208 36 D C 0.679 177.155 176.300 0.294 0.000 0.963 36 D CA 0.728 54.926 54.000 0.331 0.000 0.864 36 D CB -0.012 41.002 40.800 0.357 0.000 0.936 36 D HN 0.374 nan 8.370 nan 0.000 0.505 37 D N -0.221 120.245 120.400 0.110 0.000 2.378 37 D HA -0.048 4.592 4.640 -0.001 0.000 0.227 37 D C 0.724 176.754 176.300 -0.449 0.000 1.012 37 D CA 0.284 54.182 54.000 -0.169 0.000 0.905 37 D CB -0.103 40.487 40.800 -0.351 0.000 0.895 37 D HN 0.287 nan 8.370 nan 0.000 0.532 38 F N -0.665 119.318 119.950 0.056 0.000 2.668 38 F HA 0.243 4.769 4.527 -0.001 0.000 0.301 38 F C 0.406 176.220 175.800 0.023 0.000 1.106 38 F CA -0.658 57.346 58.000 0.007 0.000 1.289 38 F CB -0.061 38.894 39.000 -0.076 0.000 1.006 38 F HN -0.259 nan 8.300 nan 0.000 0.535 39 F N 1.846 121.901 119.950 0.175 0.000 2.495 39 F HA 0.160 4.686 4.527 -0.001 0.000 0.365 39 F C 1.159 177.043 175.800 0.140 0.000 1.090 39 F CA -0.345 57.768 58.000 0.188 0.000 1.235 39 F CB 0.453 39.584 39.000 0.219 0.000 1.119 39 F HN -0.166 nan 8.300 nan 0.000 0.562 40 K N 5.140 125.742 120.400 0.336 0.000 2.336 40 K HA 0.089 4.408 4.320 -0.001 0.000 0.262 40 K C -2.167 174.547 176.600 0.190 0.000 0.992 40 K CA -1.305 55.101 56.287 0.198 0.000 0.927 40 K CB -0.192 32.386 32.500 0.130 0.000 0.956 40 K HN 0.309 nan 8.250 nan 0.000 0.495 41 P HA -0.056 nan 4.420 nan 0.000 0.270 41 P C 0.112 177.468 177.300 0.093 0.000 1.223 41 P CA 0.156 63.318 63.100 0.103 0.000 0.785 41 P CB 0.669 32.410 31.700 0.068 0.000 0.923 42 E N 0.976 121.237 120.200 0.102 0.000 2.171 42 E HA -0.198 4.152 4.350 -0.001 0.000 0.197 42 E C 1.628 178.254 176.600 0.043 0.000 0.997 42 E CA 1.739 58.200 56.400 0.101 0.000 0.810 42 E CB -0.108 29.651 29.700 0.098 0.000 0.738 42 E HN 0.518 nan 8.360 nan 0.000 0.467 43 S N -0.606 115.115 115.700 0.035 0.000 2.607 43 S HA -0.022 4.448 4.470 -0.001 0.000 0.224 43 S C 1.314 175.922 174.600 0.012 0.000 0.969 43 S CA 0.430 58.642 58.200 0.021 0.000 0.927 43 S CB 0.153 63.366 63.200 0.021 0.000 0.772 43 S HN 0.246 nan 8.310 nan 0.000 0.533 44 E N 0.052 120.258 120.200 0.011 0.000 2.489 44 E HA 0.241 4.590 4.350 -0.001 0.000 0.204 44 E C -0.220 176.363 176.600 -0.028 0.000 1.006 44 E CA -0.248 56.155 56.400 0.006 0.000 0.936 44 E CB 0.352 30.069 29.700 0.028 0.000 1.002 44 E HN 0.456 nan 8.360 nan 0.000 0.488 45 I N 2.071 122.596 120.570 -0.075 0.000 2.662 45 I HA 0.120 4.289 4.170 -0.001 0.000 0.291 45 I C 0.564 176.616 176.117 -0.108 0.000 1.046 45 I CA 0.155 61.348 61.300 -0.178 0.000 1.361 45 I CB 0.627 38.366 38.000 -0.435 0.000 1.429 45 I HN -0.059 nan 8.210 nan 0.000 0.558 46 E N 2.292 122.432 120.200 -0.098 0.000 2.221 46 E HA 0.447 4.796 4.350 -0.001 0.000 0.268 46 E C -0.456 176.128 176.600 -0.026 0.000 0.933 46 E CA -0.702 55.674 56.400 -0.039 0.000 0.809 46 E CB 2.113 31.807 29.700 -0.009 0.000 1.190 46 E HN 0.640 nan 8.360 nan 0.000 0.406 47 T N -0.524 114.030 114.554 0.001 0.000 2.797 47 T HA 0.284 4.633 4.350 -0.001 0.000 0.279 47 T C -0.230 174.492 174.700 0.036 0.000 0.991 47 T CA -1.076 61.039 62.100 0.025 0.000 0.979 47 T CB 1.024 69.903 68.868 0.018 0.000 0.943 47 T HN 0.434 nan 8.240 nan 0.000 0.444 48 D N 2.793 123.235 120.400 0.071 0.000 2.414 48 D HA 0.205 4.844 4.640 -0.001 0.000 0.259 48 D C 1.253 177.574 176.300 0.035 0.000 1.269 48 D CA -0.692 53.354 54.000 0.077 0.000 1.028 48 D CB 0.614 41.499 40.800 0.143 0.000 1.093 48 D HN 0.618 nan 8.370 nan 0.000 0.545 49 K N -0.610 119.809 120.400 0.033 0.000 2.089 49 K HA -0.169 4.150 4.320 -0.001 0.000 0.210 49 K C 1.166 177.738 176.600 -0.046 0.000 1.048 49 K CA 1.643 57.931 56.287 0.002 0.000 0.926 49 K CB -0.429 32.082 32.500 0.018 0.000 0.714 49 K HN 0.371 nan 8.250 nan 0.000 0.448 50 N N 0.194 118.844 118.700 -0.082 0.000 2.370 50 N HA 0.028 4.768 4.740 -0.001 0.000 0.198 50 N C 0.374 175.626 175.510 -0.430 0.000 1.156 50 N CA 0.896 53.800 53.050 -0.244 0.000 0.839 50 N CB 0.946 39.273 38.487 -0.266 0.000 0.989 50 N HN 0.396 nan 8.380 nan 0.000 0.468 51 G N 1.112 109.772 108.800 -0.234 0.000 2.289 51 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.280 51 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.280 51 G C -0.516 174.300 174.900 -0.141 0.000 1.089 51 G CA -0.408 44.587 45.100 -0.176 0.000 0.939 51 G HN 0.387 nan 8.290 nan 0.000 0.499 52 F N -0.065 119.910 119.950 0.042 0.000 2.403 52 F HA 0.458 4.984 4.527 -0.001 0.000 0.355 52 F C 1.129 176.910 175.800 -0.032 0.000 1.119 52 F CA -1.308 56.734 58.000 0.070 0.000 1.007 52 F CB 1.211 40.248 39.000 0.061 0.000 1.194 52 F HN -0.039 nan 8.300 nan 0.000 0.443 53 L N 4.928 126.290 121.223 0.232 0.000 2.513 53 L HA -0.008 4.332 4.340 -0.001 0.000 0.272 53 L C 0.413 177.256 176.870 -0.044 0.000 1.187 53 L CA -0.205 54.689 54.840 0.090 0.000 0.895 53 L CB 0.289 42.460 42.059 0.187 0.000 1.147 53 L HN 0.502 nan 8.230 nan 0.000 0.483 54 Q N 4.531 124.263 119.800 -0.113 0.000 3.004 54 Q HA 0.010 4.350 4.340 -0.001 0.000 0.256 54 Q C -0.022 176.051 176.000 0.121 0.000 1.387 54 Q CA 0.365 56.166 55.803 -0.004 0.000 0.962 54 Q CB -0.141 28.635 28.738 0.064 0.000 1.676 54 Q HN 0.577 nan 8.270 nan 0.000 0.568 55 Y N -0.442 120.103 120.300 0.408 0.000 2.509 55 Y HA 0.011 4.560 4.550 -0.001 0.000 0.270 55 Y C 0.531 176.745 175.900 0.524 0.000 1.103 55 Y CA 0.159 58.508 58.100 0.416 0.000 1.278 55 Y CB 0.900 39.490 38.460 0.218 0.000 1.087 55 Y HN 0.299 nan 8.280 nan 0.000 0.542 56 D N 0.538 121.317 120.400 0.632 0.000 2.889 56 D HA 0.164 4.804 4.640 -0.001 0.000 0.243 56 D C -0.676 175.784 176.300 0.266 0.000 1.270 56 D CA 0.265 54.524 54.000 0.431 0.000 0.838 56 D CB 0.004 40.820 40.800 0.027 0.000 1.040 56 D HN 0.007 nan 8.370 nan 0.000 0.480 57 V N -3.259 116.828 119.914 0.289 0.000 3.078 57 V HA 0.349 4.469 4.120 -0.001 0.000 0.311 57 V C 1.152 177.288 176.094 0.071 0.000 1.138 57 V CA -1.013 61.360 62.300 0.123 0.000 1.007 57 V CB 1.819 33.725 31.823 0.139 0.000 1.045 57 V HN -0.060 nan 8.190 nan 0.000 0.432 58 L N -0.135 121.080 121.223 -0.013 0.000 2.187 58 L HA -0.102 4.238 4.340 -0.001 0.000 0.213 58 L C 2.414 179.286 176.870 0.004 0.000 1.100 58 L CA 1.593 56.403 54.840 -0.049 0.000 0.765 58 L CB -0.246 41.815 42.059 0.003 0.000 0.904 58 L HN 0.872 nan 8.230 nan 0.000 0.437 59 E N 0.128 120.357 120.200 0.049 0.000 2.333 59 E HA -0.159 4.190 4.350 -0.001 0.000 0.198 59 E C 1.785 178.423 176.600 0.064 0.000 1.007 59 E CA 1.022 57.455 56.400 0.056 0.000 0.845 59 E CB -0.171 29.565 29.700 0.059 0.000 0.766 59 E HN 0.424 nan 8.360 nan 0.000 0.507 60 A N -0.175 122.707 122.820 0.103 0.000 2.337 60 A HA 0.279 4.598 4.320 -0.001 0.000 0.227 60 A C 0.069 177.772 177.584 0.200 0.000 1.259 60 A CA 0.012 52.143 52.037 0.157 0.000 0.870 60 A CB -0.032 19.118 19.000 0.250 0.000 0.927 60 A HN 0.089 nan 8.150 nan 0.000 0.497 61 L N -0.021 121.235 121.223 0.055 0.000 2.401 61 L HA 0.400 4.739 4.340 -0.001 0.000 0.266 61 L C -0.227 176.644 176.870 0.002 0.000 0.991 61 L CA -0.765 54.061 54.840 -0.023 0.000 0.818 61 L CB 1.695 43.625 42.059 -0.215 0.000 1.321 61 L HN 0.078 nan 8.230 nan 0.000 0.413 69 A N 2.023 124.863 122.820 0.033 0.000 1.969 69 A HA 0.200 4.520 4.320 -0.001 0.000 0.218 69 A C 1.842 179.485 177.584 0.098 0.000 1.169 69 A CA 1.488 53.588 52.037 0.105 0.000 0.635 69 A CB -0.761 18.351 19.000 0.188 0.000 0.810 69 A HN 0.636 nan 8.150 nan 0.000 0.445 70 I N -0.603 119.975 120.570 0.014 0.000 2.286 70 I HA -0.166 4.003 4.170 -0.001 0.000 0.245 70 I C 2.547 178.737 176.117 0.122 0.000 1.104 70 I CA 1.248 62.566 61.300 0.029 0.000 1.397 70 I CB -0.326 37.620 38.000 -0.090 0.000 1.072 70 I HN 0.207 nan 8.210 nan 0.000 0.417 71 S N 0.176 115.915 115.700 0.065 0.000 2.382 71 S HA -0.179 4.291 4.470 -0.001 0.000 0.228 71 S C 2.177 176.835 174.600 0.096 0.000 1.027 71 S CA 1.281 59.520 58.200 0.066 0.000 0.991 71 S CB -0.400 62.816 63.200 0.028 0.000 0.823 71 S HN 0.481 nan 8.310 nan 0.000 0.469 72 C N 0.012 119.381 119.300 0.115 0.000 2.429 72 C HA -0.022 4.438 4.460 -0.001 0.000 0.277 72 C C 1.592 176.664 174.990 0.138 0.000 1.262 72 C CA -0.648 58.438 59.018 0.113 0.000 1.733 72 C CB -1.080 26.733 27.740 0.122 0.000 2.010 72 C HN 0.756 nan 8.230 nan 0.000 0.483 76 S N 0.762 116.354 115.700 -0.180 0.000 2.527 76 S HA 0.350 4.820 4.470 -0.001 0.000 0.222 76 S C 1.897 176.285 174.600 -0.353 0.000 0.985 76 S CA 0.787 58.913 58.200 -0.125 0.000 0.921 76 S CB 0.246 63.410 63.200 -0.060 0.000 0.772 76 S HN 0.446 nan 8.310 nan 0.000 0.529 77 A N 2.724 125.203 122.820 -0.568 0.000 1.970 77 A HA 0.123 4.442 4.320 -0.001 0.000 0.216 77 A C 2.070 179.341 177.584 -0.521 0.000 1.170 77 A CA 0.401 52.036 52.037 -0.670 0.000 0.645 77 A CB -0.482 17.885 19.000 -1.055 0.000 0.816 77 A HN 0.573 nan 8.150 nan 0.000 0.447 78 R N 0.246 120.351 120.500 -0.658 0.000 2.400 78 R HA 0.032 4.372 4.340 -0.001 0.000 0.207 78 R C -0.458 175.437 176.300 -0.675 0.000 1.192 78 R CA 0.418 56.149 56.100 -0.615 0.000 1.181 78 R CB -0.469 29.491 30.300 -0.567 0.000 0.947 78 R HN 0.623 nan 8.270 nan 0.000 0.479 93 P HA 0.289 nan 4.420 nan 0.000 0.263 93 P C -0.933 176.662 177.300 0.492 0.000 1.195 93 P CA 0.438 63.677 63.100 0.231 0.000 0.762 93 P CB 0.353 32.026 31.700 -0.046 0.000 0.799 94 I N 3.642 124.528 120.570 0.526 0.000 2.530 94 I HA 0.432 4.601 4.170 -0.001 0.000 0.297 94 I C -0.425 175.869 176.117 0.295 0.000 1.011 94 I CA -1.004 60.561 61.300 0.442 0.000 1.107 94 I CB 1.866 40.051 38.000 0.308 0.000 1.285 94 I HN 0.150 nan 8.210 nan 0.000 0.436 95 L N 7.556 128.753 121.223 -0.043 0.000 2.381 95 L HA 0.593 4.933 4.340 -0.001 0.000 0.274 95 L C -1.106 175.677 176.870 -0.145 0.000 0.988 95 L CA -0.110 54.453 54.840 -0.463 0.000 0.824 95 L CB 1.530 42.768 42.059 -1.368 0.000 1.263 95 L HN 0.389 nan 8.230 nan 0.000 0.410 96 I N 6.352 126.878 120.570 -0.074 0.000 2.339 96 I HA 0.384 4.554 4.170 -0.001 0.000 0.290 96 I C -0.554 175.579 176.117 0.027 0.000 0.994 96 I CA -0.354 60.973 61.300 0.045 0.000 1.191 96 I CB 1.362 39.411 38.000 0.082 0.000 1.343 96 I HN 0.500 nan 8.210 nan 0.000 0.458 97 I N 6.546 127.182 120.570 0.110 0.000 2.371 97 I HA 0.177 4.346 4.170 -0.001 0.000 0.282 97 I C -0.213 175.971 176.117 0.111 0.000 1.031 97 I CA -0.583 60.792 61.300 0.125 0.000 1.180 97 I CB 1.048 39.203 38.000 0.258 0.000 1.336 97 I HN 0.578 nan 8.210 nan 0.000 0.467 98 E N 5.710 125.953 120.200 0.072 0.000 2.191 98 E HA 0.854 5.203 4.350 -0.001 0.000 0.278 98 E C -0.309 176.317 176.600 0.044 0.000 0.972 98 E CA -0.691 55.737 56.400 0.048 0.000 0.804 98 E CB 1.963 31.696 29.700 0.055 0.000 1.110 98 E HN 0.636 nan 8.360 nan 0.000 0.394 99 G N 1.759 110.561 108.800 0.003 0.000 2.655 99 G HA2 0.285 4.244 3.960 -0.001 0.000 0.296 99 G HA3 0.285 4.244 3.960 -0.001 0.000 0.296 99 G C -0.483 174.411 174.900 -0.010 0.000 1.485 99 G CA -0.614 44.504 45.100 0.030 0.000 0.869 99 G HN 0.668 nan 8.290 nan 0.000 0.540 100 F N 0.028 119.914 119.950 -0.106 0.000 2.748 100 F HA 0.571 5.097 4.527 -0.001 0.000 0.299 100 F C 0.366 175.997 175.800 -0.283 0.000 1.154 100 F CA -0.008 57.925 58.000 -0.111 0.000 1.446 100 F CB 0.322 39.302 39.000 -0.034 0.000 1.112 100 F HN 0.208 nan 8.300 nan 0.000 0.584 101 L N 1.661 122.216 121.223 -1.112 0.000 2.457 101 L HA 0.393 4.732 4.340 -0.001 0.000 0.259 101 L C -0.458 176.025 176.870 -0.645 0.000 1.377 101 L CA -0.178 53.874 54.840 -1.312 0.000 0.887 101 L CB 1.174 42.270 42.059 -1.605 0.000 1.085 101 L HN 0.231 nan 8.230 nan 0.000 0.509 102 L N 0.544 121.560 121.223 -0.344 0.000 2.586 102 L HA 0.234 4.573 4.340 -0.001 0.000 0.204 102 L C 0.788 177.852 176.870 0.324 0.000 1.053 102 L CA 0.270 55.057 54.840 -0.088 0.000 0.856 102 L CB -0.067 41.815 42.059 -0.294 0.000 1.192 102 L HN 0.272 nan 8.230 nan 0.000 0.484 103 F N 1.767 122.028 119.950 0.518 0.000 2.754 103 F HA 0.024 4.551 4.527 -0.001 0.000 0.303 103 F C 1.538 177.615 175.800 0.461 0.000 1.196 103 F CA -0.095 58.223 58.000 0.531 0.000 1.416 103 F CB -1.014 38.153 39.000 0.278 0.000 1.092 103 F HN 0.331 nan 8.300 nan 0.000 0.541 104 N N -1.355 117.703 118.700 0.598 0.000 2.143 104 N HA -0.046 4.693 4.740 -0.001 0.000 0.222 104 N C -0.553 175.159 175.510 0.338 0.000 1.264 104 N CA -0.190 53.109 53.050 0.415 0.000 0.897 104 N CB -0.393 38.352 38.487 0.430 0.000 1.092 104 N HN 0.209 nan 8.380 nan 0.000 0.516 105 Y N 2.942 123.377 120.300 0.225 0.000 2.504 105 Y HA 0.370 4.920 4.550 -0.001 0.000 0.339 105 Y C 1.125 177.107 175.900 0.136 0.000 0.974 105 Y CA -0.904 57.267 58.100 0.117 0.000 1.232 105 Y CB 0.892 39.383 38.460 0.051 0.000 1.108 105 Y HN -0.247 nan 8.280 nan 0.000 0.509 106 K N 4.391 124.700 120.400 -0.152 0.000 2.089 106 K HA -0.155 4.165 4.320 -0.001 0.000 0.210 106 K C -0.834 175.633 176.600 -0.223 0.000 1.048 106 K CA 1.639 57.849 56.287 -0.128 0.000 0.926 106 K CB -1.514 30.904 32.500 -0.136 0.000 0.714 106 K HN 0.538 nan 8.250 nan 0.000 0.448 107 P HA -0.100 nan 4.420 nan 0.000 0.220 107 P C 1.305 178.450 177.300 -0.257 0.000 1.144 107 P CA 1.016 63.928 63.100 -0.313 0.000 0.800 107 P CB 0.031 31.517 31.700 -0.357 0.000 0.772 108 L N -1.493 119.595 121.223 -0.226 0.000 2.375 108 L HA -0.027 4.313 4.340 -0.001 0.000 0.215 108 L C 1.710 178.108 176.870 -0.786 0.000 1.108 108 L CA 0.599 55.135 54.840 -0.507 0.000 0.830 108 L CB -0.678 41.160 42.059 -0.367 0.000 0.959 108 L HN -0.108 nan 8.230 nan 0.000 0.457 109 D N 0.086 120.247 120.400 -0.398 0.000 2.149 109 D HA -0.210 4.429 4.640 -0.001 0.000 0.194 109 D C 1.761 177.650 176.300 -0.685 0.000 1.001 109 D CA 2.065 55.716 54.000 -0.582 0.000 0.849 109 D CB -0.442 40.226 40.800 -0.220 0.000 0.939 109 D HN 0.325 nan 8.370 nan 0.000 0.449 110 T N -2.194 112.086 114.554 -0.458 0.000 3.330 110 T HA 0.344 4.693 4.350 -0.001 0.000 0.249 110 T C 1.420 175.900 174.700 -0.367 0.000 0.980 110 T CA -0.166 61.724 62.100 -0.349 0.000 0.920 110 T CB -0.398 68.337 68.868 -0.222 0.000 1.065 110 T HN 0.141 nan 8.240 nan 0.000 0.588 111 I N -1.946 118.304 120.570 -0.534 0.000 4.398 111 I HA 0.304 4.474 4.170 -0.001 0.000 0.310 111 I C 0.147 176.028 176.117 -0.393 0.000 1.232 111 I CA -0.906 60.109 61.300 -0.476 0.000 1.312 111 I CB 0.472 38.109 38.000 -0.604 0.000 1.347 111 I HN 0.298 nan 8.210 nan 0.000 0.454 112 W N 3.419 124.519 121.300 -0.332 0.000 2.343 112 W HA -0.046 4.614 4.660 -0.000 0.000 0.337 112 W C 1.286 177.577 176.519 -0.380 0.000 1.320 112 W CA -0.241 56.898 57.345 -0.344 0.000 1.290 112 W CB 0.148 29.334 29.460 -0.458 0.000 1.206 112 W HN 0.079 nan 8.180 nan 0.000 0.565 113 N N 1.367 119.974 118.700 -0.155 0.000 2.414 113 N HA 0.082 4.822 4.740 -0.001 0.000 0.177 113 N C -0.017 175.290 175.510 -0.338 0.000 1.062 113 N CA 0.431 53.213 53.050 -0.447 0.000 0.890 113 N CB 0.378 38.176 38.487 -1.149 0.000 1.070 113 N HN 0.301 nan 8.380 nan 0.000 0.454 114 R N -0.307 120.065 120.500 -0.213 0.000 2.566 114 R HA 0.381 4.720 4.340 -0.001 0.000 0.271 114 R C -1.763 174.385 176.300 -0.253 0.000 1.071 114 R CA -0.273 55.726 56.100 -0.169 0.000 0.915 114 R CB 1.432 31.762 30.300 0.050 0.000 1.228 114 R HN -0.200 nan 8.270 nan 0.000 0.449 115 S N 2.556 117.978 115.700 -0.464 0.000 2.557 115 S HA 0.609 5.078 4.470 -0.001 0.000 0.291 115 S C -1.563 172.658 174.600 -0.632 0.000 1.116 115 S CA -0.638 57.248 58.200 -0.522 0.000 0.992 115 S CB 1.008 63.793 63.200 -0.692 0.000 1.028 115 S HN 0.433 nan 8.310 nan 0.000 0.484 116 Y N 1.017 121.316 120.300 -0.001 0.000 2.499 116 Y HA 0.663 5.212 4.550 -0.001 0.000 0.347 116 Y C -0.846 175.161 175.900 0.177 0.000 0.987 116 Y CA -1.006 57.112 58.100 0.031 0.000 1.044 116 Y CB 1.603 40.097 38.460 0.057 0.000 1.245 116 Y HN 0.698 nan 8.280 nan 0.000 0.461 117 F N 3.905 123.880 119.950 0.040 0.000 2.612 117 F HA 0.529 5.056 4.527 -0.001 0.000 0.332 117 F C -1.580 174.297 175.800 0.129 0.000 1.167 117 F CA -0.816 57.221 58.000 0.062 0.000 0.970 117 F CB 0.731 39.613 39.000 -0.196 0.000 1.234 117 F HN 0.338 nan 8.300 nan 0.000 0.453 118 L N 5.569 126.705 121.223 -0.145 0.000 2.319 118 L HA 0.392 4.732 4.340 -0.001 0.000 0.280 118 L C 0.066 176.933 176.870 -0.006 0.000 1.099 118 L CA 0.047 54.873 54.840 -0.024 0.000 0.828 118 L CB 1.112 43.137 42.059 -0.056 0.000 1.150 118 L HN 0.567 nan 8.230 nan 0.000 0.442 119 T N 4.380 119.056 114.554 0.203 0.000 2.797 119 T HA 0.635 4.984 4.350 -0.001 0.000 0.279 119 T C -0.708 174.102 174.700 0.184 0.000 0.991 119 T CA -0.334 61.931 62.100 0.274 0.000 0.979 119 T CB 1.830 70.933 68.868 0.392 0.000 0.943 119 T HN 0.220 nan 8.240 nan 0.000 0.444 120 I N 4.332 125.007 120.570 0.176 0.000 2.619 120 I HA 0.492 4.661 4.170 -0.001 0.000 0.292 120 I C -2.472 173.774 176.117 0.215 0.000 1.100 120 I CA -2.378 59.010 61.300 0.145 0.000 1.043 120 I CB 2.115 40.166 38.000 0.085 0.000 1.239 120 I HN 0.405 nan 8.210 nan 0.000 0.420 121 P HA 0.059 nan 4.420 nan 0.000 0.271 121 P C 0.070 177.433 177.300 0.106 0.000 1.233 121 P CA 0.135 63.346 63.100 0.185 0.000 0.789 121 P CB 0.302 32.069 31.700 0.111 0.000 0.951 122 Y N 1.605 121.847 120.300 -0.096 0.000 2.165 122 Y HA -0.284 4.266 4.550 -0.001 0.000 0.286 122 Y C 1.756 177.461 175.900 -0.324 0.000 1.155 122 Y CA 1.982 59.744 58.100 -0.564 0.000 1.164 122 Y CB -0.305 37.743 38.460 -0.688 0.000 0.978 122 Y HN 0.355 nan 8.280 nan 0.000 0.513 123 E N 0.015 120.054 120.200 -0.268 0.000 2.106 123 E HA -0.161 4.188 4.350 -0.001 0.000 0.192 123 E C 2.017 178.442 176.600 -0.291 0.000 0.984 123 E CA 1.316 57.538 56.400 -0.297 0.000 0.806 123 E CB -0.265 29.395 29.700 -0.068 0.000 0.750 123 E HN 0.448 nan 8.360 nan 0.000 0.458 124 E N 0.268 120.362 120.200 -0.177 0.000 2.072 124 E HA -0.113 4.236 4.350 -0.001 0.000 0.190 124 E C 1.912 178.419 176.600 -0.154 0.000 0.982 124 E CA 0.839 57.163 56.400 -0.126 0.000 0.803 124 E CB -0.606 29.067 29.700 -0.045 0.000 0.755 124 E HN 0.322 nan 8.360 nan 0.000 0.453 125 C N 0.592 119.804 119.300 -0.146 0.000 2.446 125 C HA 0.014 4.473 4.460 -0.001 0.000 0.277 125 C C 2.620 177.427 174.990 -0.305 0.000 1.275 125 C CA 1.455 60.431 59.018 -0.069 0.000 1.727 125 C CB -0.885 26.960 27.740 0.175 0.000 2.010 125 C HN 0.472 nan 8.230 nan 0.000 0.486 126 K N 0.139 120.114 120.400 -0.710 0.000 2.097 126 K HA -0.156 4.164 4.320 -0.001 0.000 0.205 126 K C 2.536 178.709 176.600 -0.711 0.000 1.050 126 K CA 1.202 56.678 56.287 -1.351 0.000 0.938 126 K CB -0.371 31.267 32.500 -1.436 0.000 0.718 126 K HN 0.541 nan 8.250 nan 0.000 0.442 127 R N 0.555 120.794 120.500 -0.436 0.000 2.055 127 R HA -0.065 4.274 4.340 -0.001 0.000 0.228 127 R C 2.315 178.502 176.300 -0.189 0.000 1.143 127 R CA 1.360 57.302 56.100 -0.263 0.000 0.945 127 R CB -0.057 30.130 30.300 -0.188 0.000 0.841 127 R HN 0.138 nan 8.270 nan 0.000 0.429 128 R N -0.025 120.384 120.500 -0.152 0.000 2.096 128 R HA -0.194 4.146 4.340 -0.001 0.000 0.240 128 R C 2.434 178.695 176.300 -0.065 0.000 1.139 128 R CA 1.867 57.914 56.100 -0.088 0.000 0.952 128 R CB -0.429 29.839 30.300 -0.054 0.000 0.854 128 R HN 0.121 nan 8.270 nan 0.000 0.436 129 R N 1.302 121.755 120.500 -0.079 0.000 2.103 129 R HA -0.139 4.200 4.340 -0.001 0.000 0.242 129 R C 2.115 178.438 176.300 0.038 0.000 1.142 129 R CA 2.219 58.334 56.100 0.025 0.000 0.960 129 R CB -0.361 29.902 30.300 -0.063 0.000 0.858 129 R HN 0.307 nan 8.270 nan 0.000 0.439 130 S N -1.624 114.025 115.700 -0.085 0.000 2.555 130 S HA -0.079 4.390 4.470 -0.001 0.000 0.230 130 S C 1.539 176.114 174.600 -0.042 0.000 0.978 130 S CA 0.882 59.048 58.200 -0.057 0.000 0.934 130 S CB -0.317 62.816 63.200 -0.113 0.000 0.766 130 S HN 0.551 nan 8.310 nan 0.000 0.533 131 T N -1.160 113.362 114.554 -0.052 0.000 3.107 131 T HA 0.284 4.633 4.350 -0.001 0.000 0.249 131 T C 0.414 175.064 174.700 -0.083 0.000 1.096 131 T CA -0.537 61.526 62.100 -0.063 0.000 1.012 131 T CB -0.206 68.622 68.868 -0.066 0.000 0.977 131 T HN 0.387 nan 8.240 nan 0.000 0.527 132 R N 0.958 121.404 120.500 -0.090 0.000 2.437 132 R HA 0.576 4.915 4.340 -0.001 0.000 0.310 132 R C -1.581 174.580 176.300 -0.231 0.000 0.955 132 R CA -0.626 55.337 56.100 -0.228 0.000 0.851 132 R CB 1.667 31.740 30.300 -0.378 0.000 1.161 132 R HN 0.110 nan 8.270 nan 0.000 0.446 133 V N 6.268 126.039 119.914 -0.238 0.000 2.353 133 V HA 0.240 4.359 4.120 -0.001 0.000 0.264 133 V C -0.402 175.551 176.094 -0.236 0.000 1.049 133 V CA -0.416 61.800 62.300 -0.140 0.000 0.896 133 V CB 0.044 31.808 31.823 -0.098 0.000 1.025 133 V HN 0.641 nan 8.190 nan 0.000 0.475 134 Y N 2.764 122.996 120.300 -0.114 0.000 2.340 134 Y HA 0.585 5.134 4.550 -0.001 0.000 0.327 134 Y C 0.541 176.336 175.900 -0.175 0.000 1.321 134 Y CA -0.566 57.435 58.100 -0.165 0.000 1.433 134 Y CB 0.729 39.062 38.460 -0.212 0.000 1.373 134 Y HN 0.516 nan 8.280 nan 0.000 0.538 135 Q N 2.545 122.319 119.800 -0.044 0.000 2.295 135 Q HA 0.384 4.724 4.340 -0.001 0.000 0.259 135 Q C -2.951 172.949 176.000 -0.167 0.000 0.966 135 Q CA -2.198 53.548 55.803 -0.095 0.000 0.763 135 Q CB 1.116 29.805 28.738 -0.081 0.000 1.283 135 Q HN 0.344 nan 8.270 nan 0.000 0.445 136 P HA 0.280 nan 4.420 nan 0.000 0.269 136 P C -2.560 174.654 177.300 -0.144 0.000 1.209 136 P CA -1.148 61.884 63.100 -0.114 0.000 0.776 136 P CB 0.119 31.775 31.700 -0.074 0.000 0.876 137 P HA 0.084 nan 4.420 nan 0.000 0.271 137 P C -0.515 176.711 177.300 -0.122 0.000 1.216 137 P CA 0.068 63.133 63.100 -0.057 0.000 0.776 137 P CB 0.161 31.843 31.700 -0.029 0.000 0.881 138 D N 1.286 121.634 120.400 -0.087 0.000 2.570 138 D HA -0.018 4.621 4.640 -0.001 0.000 0.243 138 D C 0.749 177.026 176.300 -0.040 0.000 1.171 138 D CA 0.757 54.688 54.000 -0.114 0.000 0.879 138 D CB 0.057 40.911 40.800 0.090 0.000 1.143 138 D HN 0.307 nan 8.370 nan 0.000 0.511 139 S N 2.879 118.524 115.700 -0.091 0.000 2.606 139 S HA 0.327 4.796 4.470 -0.001 0.000 0.257 139 S C -2.426 172.294 174.600 0.199 0.000 1.327 139 S CA -1.269 56.971 58.200 0.067 0.000 0.984 139 S CB 0.438 63.708 63.200 0.116 0.000 0.941 139 S HN 0.107 nan 8.310 nan 0.000 0.576 140 P HA 0.305 nan 4.420 nan 0.000 0.267 140 P C 0.787 178.270 177.300 0.305 0.000 1.209 140 P CA 1.076 64.292 63.100 0.193 0.000 0.763 140 P CB 0.190 31.969 31.700 0.131 0.000 0.816 141 G N 2.328 111.300 108.800 0.286 0.000 2.160 141 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.251 141 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.251 141 G C 0.667 175.775 174.900 0.346 0.000 1.008 141 G CA 0.238 45.532 45.100 0.324 0.000 0.724 141 G HN 0.514 nan 8.290 nan 0.000 0.514 142 Y N -0.280 120.124 120.300 0.174 0.000 2.220 142 Y HA 0.213 4.763 4.550 -0.001 0.000 0.291 142 Y C 2.327 178.187 175.900 -0.067 0.000 1.129 142 Y CA 1.809 59.878 58.100 -0.052 0.000 1.161 142 Y CB -0.445 38.047 38.460 0.054 0.000 0.997 142 Y HN 0.315 nan 8.280 nan 0.000 0.522 143 F N 1.187 121.126 119.950 -0.018 0.000 2.069 143 F HA -0.253 4.274 4.527 -0.001 0.000 0.298 143 F C 2.111 177.911 175.800 0.002 0.000 1.113 143 F CA 2.408 60.379 58.000 -0.048 0.000 1.214 143 F CB -0.464 38.545 39.000 0.015 0.000 0.978 143 F HN 0.073 nan 8.300 nan 0.000 0.474 144 D N -0.493 119.988 120.400 0.136 0.000 2.183 144 D HA -0.067 4.572 4.640 -0.001 0.000 0.203 144 D C 2.341 178.626 176.300 -0.024 0.000 0.969 144 D CA 1.389 55.455 54.000 0.109 0.000 0.842 144 D CB -0.664 40.265 40.800 0.215 0.000 0.957 144 D HN 0.471 nan 8.370 nan 0.000 0.484 145 G N -1.083 107.626 108.800 -0.152 0.000 2.551 145 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.216 145 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.216 145 G C 1.329 175.898 174.900 -0.552 0.000 1.137 145 G CA 0.605 45.517 45.100 -0.313 0.000 0.798 145 G HN 0.303 nan 8.290 nan 0.000 0.536 146 H N -1.947 116.631 119.070 -0.821 0.000 2.006 146 H HA 0.187 4.742 4.556 -0.001 0.000 0.189 146 H C 2.245 177.266 175.328 -0.511 0.000 0.887 146 H CA 0.596 56.224 56.048 -0.700 0.000 0.958 146 H CB 0.096 29.240 29.762 -1.030 0.000 1.163 146 H HN -0.061 nan 8.280 nan 0.000 0.364 147 V N 0.888 120.407 119.914 -0.657 0.000 2.233 147 V HA -0.271 3.848 4.120 -0.001 0.000 0.247 147 V C 2.322 178.200 176.094 -0.360 0.000 1.050 147 V CA 2.236 64.240 62.300 -0.494 0.000 1.010 147 V CB -0.781 30.785 31.823 -0.429 0.000 0.637 147 V HN 0.563 nan 8.190 nan 0.000 0.444 148 W N 1.184 122.094 121.300 -0.650 0.000 2.379 148 W HA -0.007 4.653 4.660 -0.001 0.000 0.307 148 W C -1.097 175.352 176.519 -0.116 0.000 1.200 148 W CA 0.750 57.879 57.345 -0.359 0.000 1.297 148 W CB -1.034 28.226 29.460 -0.334 0.000 1.140 148 W HN 0.283 nan 8.180 nan 0.000 0.507 152 L N 1.925 122.782 121.223 -0.610 0.000 2.127 152 L HA -0.168 4.171 4.340 -0.001 0.000 0.211 152 L C 2.382 179.043 176.870 -0.348 0.000 1.089 152 L CA 2.252 56.752 54.840 -0.566 0.000 0.757 152 L CB -0.392 41.451 42.059 -0.359 0.000 0.899 152 L HN 0.279 nan 8.230 nan 0.000 0.434 153 K N -0.532 119.737 120.400 -0.218 0.000 2.148 153 K HA -0.243 4.076 4.320 -0.001 0.000 0.204 153 K C 2.291 178.849 176.600 -0.070 0.000 1.050 153 K CA 1.264 57.480 56.287 -0.118 0.000 0.942 153 K CB -0.153 32.304 32.500 -0.071 0.000 0.724 153 K HN 0.189 nan 8.250 nan 0.000 0.446 154 Y N 1.190 121.354 120.300 -0.227 0.000 2.220 154 Y HA -0.033 4.516 4.550 -0.001 0.000 0.291 154 Y C 1.902 177.670 175.900 -0.219 0.000 1.129 154 Y CA 1.071 59.069 58.100 -0.171 0.000 1.161 154 Y CB -0.076 38.318 38.460 -0.111 0.000 0.997 154 Y HN -0.050 nan 8.280 nan 0.000 0.522 155 R N 0.766 120.952 120.500 -0.524 0.000 2.127 155 R HA -0.195 4.145 4.340 -0.001 0.000 0.238 155 R C 2.280 178.333 176.300 -0.412 0.000 1.134 155 R CA 1.626 57.360 56.100 -0.610 0.000 0.975 155 R CB -0.826 29.094 30.300 -0.633 0.000 0.865 155 R HN 0.577 nan 8.270 nan 0.000 0.447 156 Q N 0.254 119.878 119.800 -0.293 0.000 2.123 156 Q HA -0.052 4.287 4.340 -0.001 0.000 0.199 156 Q C 0.102 176.005 176.000 -0.161 0.000 0.966 156 Q CA 0.856 56.539 55.803 -0.200 0.000 0.845 156 Q CB 0.293 28.943 28.738 -0.147 0.000 0.907 156 Q HN 0.409 nan 8.270 nan 0.000 0.439 160 D N 1.154 121.458 120.400 -0.159 0.000 2.213 160 D HA 0.025 4.665 4.640 -0.001 0.000 0.205 160 D C 0.813 177.010 176.300 -0.171 0.000 0.961 160 D CA 0.213 54.138 54.000 -0.127 0.000 0.853 160 D CB 0.578 41.333 40.800 -0.075 0.000 0.967 160 D HN 0.254 nan 8.370 nan 0.000 0.496 161 I N 2.451 122.847 120.570 -0.290 0.000 3.163 161 I HA -0.203 3.966 4.170 -0.001 0.000 0.332 161 I C 1.879 177.767 176.117 -0.381 0.000 1.205 161 I CA 0.861 61.836 61.300 -0.541 0.000 1.473 161 I CB 0.506 37.936 38.000 -0.951 0.000 1.300 161 I HN 0.122 nan 8.210 nan 0.000 0.532 162 T N 2.320 116.745 114.554 -0.214 0.000 3.014 162 T HA 0.053 4.403 4.350 -0.001 0.000 0.250 162 T C 0.160 174.875 174.700 0.024 0.000 1.060 162 T CA -0.611 61.464 62.100 -0.042 0.000 1.040 162 T CB -0.003 68.915 68.868 0.084 0.000 0.971 162 T HN 0.689 nan 8.240 nan 0.000 0.497 163 W N 1.214 122.472 121.300 -0.069 0.000 2.181 163 W HA 0.716 5.376 4.660 -0.001 0.000 0.415 163 W C -0.088 176.352 176.519 -0.131 0.000 1.689 163 W CA -1.286 56.008 57.345 -0.085 0.000 1.859 163 W CB 0.505 29.923 29.460 -0.070 0.000 1.425 163 W HN -0.007 nan 8.180 nan 0.000 0.713 164 E N 0.999 121.254 120.200 0.091 0.000 2.134 164 E HA 0.382 4.731 4.350 -0.001 0.000 0.278 164 E C -1.525 174.971 176.600 -0.173 0.000 0.959 164 E CA -0.624 55.723 56.400 -0.088 0.000 0.783 164 E CB 1.377 31.064 29.700 -0.023 0.000 1.095 164 E HN 0.410 nan 8.360 nan 0.000 0.399 165 V N 5.091 124.785 119.914 -0.366 0.000 2.398 165 V HA 0.202 4.322 4.120 -0.001 0.000 0.286 165 V C -0.076 175.780 176.094 -0.397 0.000 1.026 165 V CA -0.840 61.144 62.300 -0.528 0.000 0.868 165 V CB 1.719 33.040 31.823 -0.835 0.000 0.982 165 V HN 0.512 nan 8.190 nan 0.000 0.443 166 V N 5.977 125.678 119.914 -0.355 0.000 2.389 166 V HA 0.275 4.394 4.120 -0.001 0.000 0.264 166 V C -0.455 175.607 176.094 -0.054 0.000 1.049 166 V CA -0.503 61.732 62.300 -0.108 0.000 0.932 166 V CB 0.153 31.959 31.823 -0.027 0.000 1.011 166 V HN 0.678 nan 8.190 nan 0.000 0.475 167 Y N 5.489 125.862 120.300 0.122 0.000 2.335 167 Y HA 0.512 5.061 4.550 -0.001 0.000 0.331 167 Y C 0.359 176.377 175.900 0.197 0.000 1.094 167 Y CA -0.180 58.036 58.100 0.194 0.000 1.253 167 Y CB 0.725 39.262 38.460 0.129 0.000 1.203 167 Y HN 0.434 nan 8.280 nan 0.000 0.508 168 L N 2.801 124.216 121.223 0.321 0.000 2.333 168 L HA 0.398 4.737 4.340 -0.001 0.000 0.269 168 L C -0.539 176.453 176.870 0.203 0.000 1.010 168 L CA -1.125 53.847 54.840 0.221 0.000 0.818 168 L CB 1.570 43.725 42.059 0.161 0.000 1.306 168 L HN 0.472 nan 8.230 nan 0.000 0.430 169 D N 1.161 121.650 120.400 0.148 0.000 2.380 169 D HA 0.161 4.800 4.640 -0.001 0.000 0.230 169 D C 0.967 177.326 176.300 0.098 0.000 1.154 169 D CA -0.033 54.043 54.000 0.127 0.000 0.859 169 D CB 1.913 42.773 40.800 0.101 0.000 1.045 169 D HN 0.710 nan 8.370 nan 0.000 0.495 170 G N 2.246 111.105 108.800 0.098 0.000 2.559 170 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.216 170 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.216 170 G C 1.426 176.357 174.900 0.053 0.000 1.126 170 G CA 1.194 46.334 45.100 0.066 0.000 0.778 170 G HN 0.563 nan 8.290 nan 0.000 0.543 171 T N -1.671 112.919 114.554 0.059 0.000 3.067 171 T HA 0.201 4.551 4.350 -0.001 0.000 0.261 171 T C 1.295 176.019 174.700 0.039 0.000 1.110 171 T CA 0.121 62.248 62.100 0.044 0.000 1.113 171 T CB 0.125 69.022 68.868 0.048 0.000 0.917 171 T HN 0.168 nan 8.240 nan 0.000 0.499 172 K N 1.682 122.110 120.400 0.046 0.000 2.188 172 K HA 0.263 4.582 4.320 -0.001 0.000 0.246 172 K C 0.600 177.221 176.600 0.035 0.000 1.026 172 K CA -0.215 56.097 56.287 0.042 0.000 0.871 172 K CB 0.174 32.704 32.500 0.049 0.000 1.042 172 K HN 0.232 nan 8.250 nan 0.000 0.509 173 S N 0.209 115.929 115.700 0.034 0.000 2.573 173 S HA -0.074 4.396 4.470 -0.001 0.000 0.277 173 S C 1.201 175.824 174.600 0.038 0.000 1.346 173 S CA -0.033 58.185 58.200 0.031 0.000 1.034 173 S CB 0.895 64.113 63.200 0.031 0.000 0.879 173 S HN 0.649 nan 8.310 nan 0.000 0.528 174 E N 1.688 121.907 120.200 0.031 0.000 2.072 174 E HA -0.188 4.161 4.350 -0.001 0.000 0.191 174 E C 1.709 178.351 176.600 0.070 0.000 0.985 174 E CA 1.600 58.021 56.400 0.035 0.000 0.801 174 E CB -0.121 29.584 29.700 0.009 0.000 0.750 174 E HN 0.910 nan 8.360 nan 0.000 0.452 175 E N -0.101 120.140 120.200 0.070 0.000 2.216 175 E HA -0.136 4.213 4.350 -0.001 0.000 0.192 175 E C 1.397 178.083 176.600 0.144 0.000 0.988 175 E CA 1.150 57.631 56.400 0.134 0.000 0.834 175 E CB -0.002 29.752 29.700 0.089 0.000 0.772 175 E HN 0.145 nan 8.360 nan 0.000 0.479 176 D N 0.961 121.409 120.400 0.081 0.000 2.144 176 D HA -0.060 4.580 4.640 -0.001 0.000 0.200 176 D C 1.886 178.213 176.300 0.046 0.000 0.978 176 D CA 0.816 54.848 54.000 0.054 0.000 0.833 176 D CB -0.035 40.789 40.800 0.041 0.000 0.961 176 D HN 0.179 nan 8.370 nan 0.000 0.470 177 L N -0.280 120.981 121.223 0.063 0.000 1.994 177 L HA -0.145 4.194 4.340 -0.001 0.000 0.208 177 L C 2.239 179.132 176.870 0.039 0.000 1.071 177 L CA 0.823 55.690 54.840 0.045 0.000 0.745 177 L CB -0.419 41.671 42.059 0.052 0.000 0.892 177 L HN 0.047 nan 8.230 nan 0.000 0.431 178 F N 0.748 120.671 119.950 -0.045 0.000 2.120 178 F HA -0.268 4.258 4.527 -0.001 0.000 0.300 178 F C 2.089 177.873 175.800 -0.026 0.000 1.095 178 F CA 1.691 59.654 58.000 -0.062 0.000 1.249 178 F CB -0.353 38.593 39.000 -0.091 0.000 0.995 178 F HN -0.094 nan 8.300 nan 0.000 0.480 179 L N -0.130 120.897 121.223 -0.327 0.000 2.217 179 L HA -0.150 4.189 4.340 -0.001 0.000 0.211 179 L C 2.599 179.358 176.870 -0.184 0.000 1.107 179 L CA 1.350 55.980 54.840 -0.350 0.000 0.783 179 L CB -0.761 41.224 42.059 -0.124 0.000 0.919 179 L HN 0.302 nan 8.230 nan 0.000 0.442 180 Q N 0.018 119.751 119.800 -0.112 0.000 2.079 180 Q HA -0.161 4.178 4.340 -0.001 0.000 0.200 180 Q C 2.143 178.095 176.000 -0.080 0.000 0.974 180 Q CA 1.689 57.457 55.803 -0.058 0.000 0.840 180 Q CB 0.164 28.893 28.738 -0.015 0.000 0.898 180 Q HN 0.350 nan 8.270 nan 0.000 0.430 181 V N 0.008 119.823 119.914 -0.164 0.000 2.407 181 V HA -0.216 3.903 4.120 -0.001 0.000 0.245 181 V C 1.948 177.976 176.094 -0.110 0.000 1.041 181 V CA 1.716 63.868 62.300 -0.247 0.000 1.040 181 V CB -0.861 30.693 31.823 -0.448 0.000 0.671 181 V HN 0.457 nan 8.190 nan 0.000 0.455 182 Y N 1.288 121.362 120.300 -0.377 0.000 2.114 182 Y HA -0.320 4.229 4.550 -0.001 0.000 0.282 182 Y C 2.694 178.468 175.900 -0.211 0.000 1.165 182 Y CA 2.180 60.055 58.100 -0.374 0.000 1.148 182 Y CB 0.104 38.100 38.460 -0.774 0.000 0.972 182 Y HN 0.352 nan 8.280 nan 0.000 0.504 183 E N -0.228 119.875 120.200 -0.162 0.000 2.023 183 E HA -0.302 4.048 4.350 -0.001 0.000 0.196 183 E C 1.841 178.366 176.600 -0.124 0.000 1.003 183 E CA 1.463 57.760 56.400 -0.171 0.000 0.809 183 E CB -0.396 29.251 29.700 -0.088 0.000 0.755 183 E HN 0.441 nan 8.360 nan 0.000 0.449 184 D N 0.500 120.878 120.400 -0.037 0.000 2.172 184 D HA -0.183 4.457 4.640 -0.001 0.000 0.196 184 D C 1.765 178.089 176.300 0.040 0.000 0.999 184 D CA 0.793 54.818 54.000 0.041 0.000 0.856 184 D CB -0.054 40.838 40.800 0.154 0.000 0.934 184 D HN -0.000 nan 8.370 nan 0.000 0.453 185 L N 0.083 121.314 121.223 0.013 0.000 2.275 185 L HA 0.043 4.382 4.340 -0.001 0.000 0.215 185 L C 2.058 178.824 176.870 -0.173 0.000 1.119 185 L CA 0.990 55.817 54.840 -0.022 0.000 0.790 185 L CB -0.206 41.868 42.059 0.026 0.000 0.919 185 L HN 0.236 nan 8.230 nan 0.000 0.443 186 I N -1.947 118.497 120.570 -0.210 0.000 3.035 186 I HA -0.127 4.042 4.170 -0.001 0.000 0.271 186 I C 1.313 177.343 176.117 -0.146 0.000 1.190 186 I CA 0.326 61.491 61.300 -0.225 0.000 1.472 186 I CB -0.123 37.698 38.000 -0.298 0.000 1.116 186 I HN 0.192 nan 8.210 nan 0.000 0.443 187 Q N 0.894 120.632 119.800 -0.103 0.000 2.291 187 Q HA 0.036 4.375 4.340 -0.001 0.000 0.211 187 Q C 0.908 176.893 176.000 -0.024 0.000 0.925 187 Q CA 0.304 56.075 55.803 -0.054 0.000 0.949 187 Q CB 0.334 29.053 28.738 -0.032 0.000 1.015 187 Q HN 0.377 nan 8.270 nan 0.000 0.477 188 E N -0.831 119.338 120.200 -0.052 0.000 2.550 188 E HA 0.103 4.453 4.350 -0.001 0.000 0.206 188 E C 1.323 177.857 176.600 -0.109 0.000 0.845 188 E CA 0.135 56.529 56.400 -0.010 0.000 1.461 188 E CB 0.423 30.169 29.700 0.076 0.000 1.452 188 E HN 0.273 nan 8.360 nan 0.000 0.780 189 L N 0.930 122.018 121.223 -0.225 0.000 2.418 189 L HA 0.135 4.474 4.340 -0.001 0.000 0.218 189 L C 2.342 179.142 176.870 -0.116 0.000 1.125 189 L CA 0.658 55.352 54.840 -0.244 0.000 0.835 189 L CB -0.238 41.649 42.059 -0.287 0.000 0.953 189 L HN 0.028 nan 8.230 nan 0.000 0.454 190 A N 0.716 123.481 122.820 -0.090 0.000 1.877 190 A HA -0.201 4.119 4.320 -0.001 0.000 0.216 190 A C 1.923 179.490 177.584 -0.029 0.000 1.186 190 A CA 1.354 53.358 52.037 -0.056 0.000 0.620 190 A CB -0.298 18.672 19.000 -0.048 0.000 0.822 190 A HN 0.306 nan 8.150 nan 0.000 0.443 191 K N 0.028 120.419 120.400 -0.015 0.000 2.668 191 K HA 0.044 4.363 4.320 -0.001 0.000 0.204 191 K C -0.036 176.576 176.600 0.020 0.000 1.016 191 K CA 0.222 56.515 56.287 0.009 0.000 1.131 191 K CB -0.020 32.496 32.500 0.026 0.000 0.891 191 K HN 0.473 nan 8.250 nan 0.000 0.499 192 Q N 0.000 119.803 119.800 0.004 0.000 2.315 192 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 192 Q CA 0.000 55.814 55.803 0.018 0.000 1.022 192 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481