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 3knk_1_I DATA FIRST_RESID 1 DATA SEQUENCE MKVILLEPLE NLGDVGQVVD VKPGYARNYL LPRGLAVLAT ESNLKALEAR DATA SEQUENCE IRAQAKRLAE RKAEAERLKE ILENLTLTIP VRAGETKIYG SVTAKDIAEA DATA SEQUENCE LSRQHGVTID PKRLALEKPI KELGEYVLTY KPHPEVPIQL KVSVVA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 K N 4.514 124.916 120.400 0.003 0.000 2.278 2 K HA 0.442 4.762 4.320 0.000 0.000 0.289 2 K C -0.398 176.197 176.600 -0.009 0.000 1.080 2 K CA -0.167 56.120 56.287 -0.001 0.000 0.934 2 K CB -0.276 32.223 32.500 -0.001 0.000 1.093 2 K HN 0.537 nan 8.250 nan 0.000 0.459 3 V N 0.209 120.114 119.914 -0.014 0.000 3.177 3 V HA 0.665 4.785 4.120 0.000 0.000 0.319 3 V C 0.174 176.254 176.094 -0.022 0.000 1.125 3 V CA -1.240 61.045 62.300 -0.025 0.000 1.029 3 V CB 1.539 33.334 31.823 -0.046 0.000 1.119 3 V HN 0.479 nan 8.190 nan 0.000 0.452 4 I N 1.372 121.926 120.570 -0.026 0.000 2.533 4 I HA 0.531 4.701 4.170 0.000 0.000 0.290 4 I C -0.909 175.193 176.117 -0.025 0.000 1.056 4 I CA -0.609 60.678 61.300 -0.021 0.000 1.057 4 I CB 1.736 39.726 38.000 -0.017 0.000 1.240 4 I HN 0.490 nan 8.210 nan 0.000 0.423 5 L N 5.347 126.559 121.223 -0.019 0.000 2.448 5 L HA 0.525 4.865 4.340 0.000 0.000 0.258 5 L C 0.473 177.335 176.870 -0.013 0.000 1.104 5 L CA -0.320 54.510 54.840 -0.017 0.000 0.800 5 L CB 0.236 42.291 42.059 -0.007 0.000 1.241 5 L HN 0.522 nan 8.230 nan 0.000 0.472 6 L N -1.401 119.816 121.223 -0.011 0.000 3.313 6 L HA 0.353 4.693 4.340 0.000 0.000 0.206 6 L C 0.241 177.112 176.870 0.001 0.000 1.353 6 L CA -0.435 54.400 54.840 -0.008 0.000 2.181 6 L CB -0.182 41.869 42.059 -0.014 0.000 2.168 6 L HN 0.625 nan 8.230 nan 0.000 0.906 7 E N 3.092 123.294 120.200 0.004 0.000 2.598 7 E HA -0.120 4.230 4.350 0.000 0.000 0.273 7 E C -2.171 174.441 176.600 0.019 0.000 1.029 7 E CA -0.478 55.930 56.400 0.014 0.000 0.985 7 E CB 0.194 29.908 29.700 0.023 0.000 0.988 7 E HN 0.059 nan 8.360 nan 0.000 0.460 8 P HA 0.098 nan 4.420 nan 0.000 0.231 8 P C -0.779 176.538 177.300 0.029 0.000 1.811 8 P CA 0.089 63.201 63.100 0.020 0.000 1.051 8 P CB -0.178 31.532 31.700 0.016 0.000 1.951 9 L N 1.588 122.834 121.223 0.038 0.000 2.380 9 L HA 0.203 4.543 4.340 0.000 0.000 0.273 9 L C 1.524 178.419 176.870 0.042 0.000 1.138 9 L CA -0.232 54.638 54.840 0.051 0.000 0.832 9 L CB 0.603 42.709 42.059 0.078 0.000 1.124 9 L HN 0.277 nan 8.230 nan 0.000 0.454 10 E N 3.125 123.347 120.200 0.037 0.000 2.585 10 E HA -0.136 4.214 4.350 0.000 0.000 0.256 10 E C 0.412 177.032 176.600 0.033 0.000 1.383 10 E CA -0.061 56.356 56.400 0.028 0.000 1.029 10 E CB 0.410 30.122 29.700 0.021 0.000 1.044 10 E HN 0.639 nan 8.360 nan 0.000 0.595 11 N N -0.711 118.004 118.700 0.025 0.000 2.681 11 N HA -0.250 4.490 4.740 0.000 0.000 0.250 11 N C -0.919 174.616 175.510 0.042 0.000 1.133 11 N CA 1.519 54.586 53.050 0.028 0.000 0.732 11 N CB -1.409 37.093 38.487 0.025 0.000 1.107 11 N HN 0.473 nan 8.380 nan 0.000 0.559 12 L N -6.187 115.059 121.223 0.038 0.000 5.534 12 L HA 0.353 4.693 4.340 0.000 0.000 0.238 12 L C -0.263 176.627 176.870 0.033 0.000 1.213 12 L CA -0.288 54.574 54.840 0.037 0.000 0.964 12 L CB -0.636 41.454 42.059 0.052 0.000 1.540 12 L HN 0.026 nan 8.230 nan 0.000 0.405 13 G N 0.354 109.169 108.800 0.024 0.000 3.105 13 G HA2 0.764 4.724 3.960 0.000 0.000 0.277 13 G HA3 0.764 4.724 3.960 0.000 0.000 0.277 13 G C -1.169 173.739 174.900 0.014 0.000 1.375 13 G CA -0.066 45.047 45.100 0.021 0.000 0.962 13 G HN 0.684 nan 8.290 nan 0.000 0.541 14 D N -0.583 119.825 120.400 0.012 0.000 6.013 14 D HA -0.162 4.478 4.640 0.000 0.000 0.242 14 D C 0.780 177.082 176.300 0.005 0.000 1.609 14 D CA 0.923 54.928 54.000 0.007 0.000 1.473 14 D CB -0.909 39.894 40.800 0.005 0.000 0.711 14 D HN 1.072 nan 8.370 nan 0.000 0.388 15 V N 1.212 121.127 119.914 0.003 0.000 3.388 15 V HA 0.336 4.456 4.120 0.000 0.000 0.301 15 V C 1.797 177.889 176.094 -0.003 0.000 1.160 15 V CA 1.841 64.141 62.300 -0.001 0.000 1.277 15 V CB 0.851 32.673 31.823 -0.002 0.000 1.018 15 V HN 1.587 nan 8.190 nan 0.000 0.504 16 G N 1.923 110.720 108.800 -0.005 0.000 2.212 16 G HA2 -0.351 3.609 3.960 0.000 0.000 0.266 16 G HA3 -0.351 3.609 3.960 0.000 0.000 0.266 16 G C 0.369 175.266 174.900 -0.005 0.000 0.978 16 G CA 0.900 45.996 45.100 -0.006 0.000 0.632 16 G HN 1.603 nan 8.290 nan 0.000 0.537 17 Q N -0.200 119.599 119.800 -0.003 0.000 2.368 17 Q HA 0.560 4.900 4.340 0.000 0.000 0.237 17 Q C 0.158 176.156 176.000 -0.003 0.000 0.987 17 Q CA -0.177 55.625 55.803 -0.001 0.000 0.896 17 Q CB 1.216 29.955 28.738 0.002 0.000 1.241 17 Q HN 0.366 nan 8.270 nan 0.000 0.485 18 V N 4.636 124.549 119.914 -0.002 0.000 2.446 18 V HA 0.186 4.306 4.120 0.000 0.000 0.257 18 V C -0.177 175.917 176.094 0.000 0.000 1.036 18 V CA -0.440 61.858 62.300 -0.003 0.000 1.196 18 V CB 0.692 32.513 31.823 -0.003 0.000 1.446 18 V HN 0.666 nan 8.190 nan 0.000 0.558 19 V N 2.472 122.387 119.914 0.002 0.000 3.185 19 V HA 0.418 4.538 4.120 0.000 0.000 0.305 19 V C -0.121 175.977 176.094 0.007 0.000 1.090 19 V CA 0.217 62.522 62.300 0.009 0.000 1.107 19 V CB 1.759 33.592 31.823 0.016 0.000 1.061 19 V HN 0.889 nan 8.190 nan 0.000 0.480 20 D N 3.442 123.852 120.400 0.017 0.000 2.477 20 D HA 0.672 5.312 4.640 0.000 0.000 0.234 20 D C -0.287 176.037 176.300 0.040 0.000 1.048 20 D CA -0.022 53.989 54.000 0.019 0.000 0.959 20 D CB 1.800 42.610 40.800 0.017 0.000 1.408 20 D HN 0.771 nan 8.370 nan 0.000 0.496 21 V N -2.814 117.130 119.914 0.050 0.000 3.150 21 V HA 0.587 4.707 4.120 0.000 0.000 0.312 21 V C -0.993 175.157 176.094 0.092 0.000 1.556 21 V CA -1.272 61.087 62.300 0.099 0.000 0.987 21 V CB 0.448 32.380 31.823 0.182 0.000 1.030 21 V HN 0.454 nan 8.190 nan 0.000 0.483 22 K N 1.358 121.840 120.400 0.137 0.000 2.258 22 K HA 0.468 4.788 4.320 0.000 0.000 0.284 22 K C -2.068 174.600 176.600 0.113 0.000 1.051 22 K CA -1.465 54.885 56.287 0.104 0.000 0.923 22 K CB 1.598 34.153 32.500 0.092 0.000 1.046 22 K HN 0.442 nan 8.250 nan 0.000 0.474 23 P HA -0.281 nan 4.420 nan 0.000 0.218 23 P C 1.184 178.531 177.300 0.079 0.000 1.165 23 P CA 1.614 64.748 63.100 0.057 0.000 0.922 23 P CB 0.118 31.842 31.700 0.040 0.000 0.794 24 G N -2.274 106.580 108.800 0.089 0.000 2.499 24 G HA2 -0.296 3.664 3.960 0.000 0.000 0.221 24 G HA3 -0.296 3.664 3.960 0.000 0.000 0.221 24 G C 1.500 176.510 174.900 0.183 0.000 1.109 24 G CA 0.554 45.717 45.100 0.105 0.000 0.749 24 G HN 0.358 nan 8.290 nan 0.000 0.568 25 Y N 0.853 121.179 120.300 0.042 0.000 2.365 25 Y HA 0.236 4.786 4.550 0.000 0.000 0.293 25 Y C 2.808 178.775 175.900 0.112 0.000 1.119 25 Y CA 0.667 58.806 58.100 0.064 0.000 1.203 25 Y CB 0.169 38.644 38.460 0.025 0.000 1.026 25 Y HN 0.275 nan 8.280 nan 0.000 0.549 26 A N 1.208 124.043 122.820 0.024 0.000 1.823 26 A HA -0.133 4.187 4.320 0.000 0.000 0.214 26 A C 2.102 179.682 177.584 -0.006 0.000 1.225 26 A CA 1.392 53.385 52.037 -0.074 0.000 0.604 26 A CB -0.759 18.213 19.000 -0.046 0.000 0.878 26 A HN 0.426 nan 8.150 nan 0.000 0.450 27 R N -0.407 120.107 120.500 0.024 0.000 2.170 27 R HA -0.150 4.190 4.340 0.000 0.000 0.242 27 R C 0.975 177.302 176.300 0.044 0.000 1.145 27 R CA 1.646 57.762 56.100 0.026 0.000 0.984 27 R CB -0.290 30.028 30.300 0.030 0.000 0.869 27 R HN 0.515 nan 8.270 nan 0.000 0.455 28 N N -1.750 117.007 118.700 0.095 0.000 2.294 28 N HA -0.003 4.737 4.740 0.000 0.000 0.186 28 N C 0.585 176.193 175.510 0.164 0.000 1.107 28 N CA 0.425 53.542 53.050 0.112 0.000 0.884 28 N CB 0.356 38.916 38.487 0.122 0.000 1.030 28 N HN 0.240 nan 8.380 nan 0.000 0.482 29 Y N 0.143 120.488 120.300 0.075 0.000 2.972 29 Y HA 0.342 4.892 4.550 0.000 0.000 0.229 29 Y C 1.580 177.478 175.900 -0.002 0.000 0.980 29 Y CA 0.076 58.230 58.100 0.090 0.000 1.475 29 Y CB -0.358 38.268 38.460 0.276 0.000 1.459 29 Y HN -0.217 nan 8.280 nan 0.000 0.460 30 L N 0.339 121.566 121.223 0.006 0.000 1.924 30 L HA -0.266 4.074 4.340 0.000 0.000 0.222 30 L C 2.274 179.036 176.870 -0.180 0.000 1.081 30 L CA 1.746 56.486 54.840 -0.167 0.000 0.780 30 L CB -1.164 40.768 42.059 -0.212 0.000 0.891 30 L HN 0.286 nan 8.230 nan 0.000 0.434 31 L N -0.416 120.740 121.223 -0.113 0.000 1.976 31 L HA -0.235 4.105 4.340 0.000 0.000 0.223 31 L C -0.180 176.631 176.870 -0.100 0.000 1.081 31 L CA 2.464 57.252 54.840 -0.087 0.000 0.784 31 L CB -2.060 39.967 42.059 -0.053 0.000 0.896 31 L HN 0.157 nan 8.230 nan 0.000 0.438 32 P HA -0.211 nan 4.420 nan 0.000 0.218 32 P C 1.108 178.327 177.300 -0.134 0.000 1.154 32 P CA 1.670 64.714 63.100 -0.093 0.000 0.872 32 P CB -0.061 31.595 31.700 -0.072 0.000 0.790 33 R N -1.899 118.465 120.500 -0.225 0.000 2.317 33 R HA 0.274 4.614 4.340 0.000 0.000 0.208 33 R C 0.768 176.965 176.300 -0.172 0.000 0.914 33 R CA 0.469 56.422 56.100 -0.245 0.000 1.060 33 R CB -0.338 29.689 30.300 -0.454 0.000 1.015 33 R HN 0.108 nan 8.270 nan 0.000 0.498 34 G N 2.003 110.720 108.800 -0.137 0.000 2.363 34 G HA2 -0.232 3.728 3.960 0.000 0.000 0.286 34 G HA3 -0.232 3.728 3.960 0.000 0.000 0.286 34 G C 0.267 175.112 174.900 -0.091 0.000 0.975 34 G CA 0.055 45.098 45.100 -0.095 0.000 1.309 34 G HN 0.346 nan 8.290 nan 0.000 0.491 35 L N -0.857 120.306 121.223 -0.101 0.000 2.966 35 L HA 0.654 4.994 4.340 0.000 0.000 0.262 35 L C 0.989 177.827 176.870 -0.053 0.000 1.165 35 L CA 0.526 55.326 54.840 -0.066 0.000 0.978 35 L CB 0.032 42.057 42.059 -0.057 0.000 1.337 35 L HN 0.995 nan 8.230 nan 0.000 0.563 36 A N -0.684 122.097 122.820 -0.065 0.000 2.489 36 A HA 0.634 4.954 4.320 0.000 0.000 0.293 36 A C -0.948 176.602 177.584 -0.057 0.000 1.004 36 A CA -0.436 51.567 52.037 -0.056 0.000 0.626 36 A CB 0.888 19.848 19.000 -0.067 0.000 1.345 36 A HN -0.224 nan 8.150 nan 0.000 0.447 37 V N -0.729 119.158 119.914 -0.045 0.000 6.168 37 V HA 0.695 4.815 4.120 0.000 0.000 0.275 37 V C -0.261 175.811 176.094 -0.036 0.000 1.598 37 V CA -0.413 61.863 62.300 -0.039 0.000 0.646 37 V CB 0.574 32.379 31.823 -0.029 0.000 1.463 37 V HN 0.837 nan 8.190 nan 0.000 0.394 38 L N -0.906 120.301 121.223 -0.026 0.000 2.299 38 L HA 0.753 5.093 4.340 0.000 0.000 0.268 38 L C 1.358 178.218 176.870 -0.017 0.000 1.012 38 L CA 0.386 55.213 54.840 -0.021 0.000 0.816 38 L CB 0.691 42.740 42.059 -0.017 0.000 1.355 38 L HN 0.550 nan 8.230 nan 0.000 0.457 39 A N -0.726 122.086 122.820 -0.013 0.000 1.855 39 A HA -0.036 4.284 4.320 0.000 0.000 0.215 39 A C 0.968 178.547 177.584 -0.008 0.000 1.191 39 A CA 1.392 53.423 52.037 -0.009 0.000 0.613 39 A CB -1.324 17.673 19.000 -0.006 0.000 0.829 39 A HN 0.907 nan 8.150 nan 0.000 0.442 40 T N -1.872 112.678 114.554 -0.007 0.000 2.222 40 T HA 0.020 4.370 4.350 0.000 0.000 0.214 40 T C 0.714 175.410 174.700 -0.006 0.000 1.016 40 T CA 1.424 63.520 62.100 -0.006 0.000 1.386 40 T CB -0.414 68.450 68.868 -0.007 0.000 1.003 40 T HN 1.053 nan 8.240 nan 0.000 0.403 41 E N 2.718 122.915 120.200 -0.005 0.000 2.160 41 E HA -0.093 4.257 4.350 0.000 0.000 0.195 41 E C 2.411 179.008 176.600 -0.005 0.000 0.991 41 E CA 2.026 58.424 56.400 -0.005 0.000 0.810 41 E CB -0.959 28.738 29.700 -0.004 0.000 0.742 41 E HN 1.035 nan 8.360 nan 0.000 0.466 42 S N 2.101 117.797 115.700 -0.006 0.000 2.521 42 S HA -0.355 4.115 4.470 0.000 0.000 0.246 42 S C 2.037 176.633 174.600 -0.007 0.000 1.059 42 S CA 2.474 60.671 58.200 -0.006 0.000 1.302 42 S CB -0.667 62.529 63.200 -0.006 0.000 1.216 42 S HN 0.820 nan 8.310 nan 0.000 0.421 43 N N 1.976 120.672 118.700 -0.008 0.000 2.104 43 N HA -0.141 4.599 4.740 0.000 0.000 0.190 43 N C 1.935 177.440 175.510 -0.009 0.000 1.024 43 N CA 1.401 54.446 53.050 -0.009 0.000 0.853 43 N CB -1.018 37.462 38.487 -0.011 0.000 1.008 43 N HN 0.393 nan 8.380 nan 0.000 0.424 44 L N 1.798 123.016 121.223 -0.008 0.000 2.011 44 L HA -0.328 4.012 4.340 0.000 0.000 0.225 44 L C 2.912 179.778 176.870 -0.007 0.000 1.084 44 L CA 2.983 57.818 54.840 -0.008 0.000 0.791 44 L CB -1.199 40.856 42.059 -0.007 0.000 0.898 44 L HN 0.445 nan 8.230 nan 0.000 0.440 45 K N -1.277 119.120 120.400 -0.006 0.000 2.097 45 K HA 0.082 4.402 4.320 0.000 0.000 0.205 45 K C 2.167 178.763 176.600 -0.006 0.000 1.050 45 K CA 1.581 57.865 56.287 -0.006 0.000 0.938 45 K CB -1.570 30.927 32.500 -0.005 0.000 0.718 45 K HN 0.642 nan 8.250 nan 0.000 0.442 46 A N 1.289 124.105 122.820 -0.007 0.000 1.927 46 A HA -0.152 4.168 4.320 0.000 0.000 0.220 46 A C 2.386 179.966 177.584 -0.007 0.000 1.185 46 A CA 1.886 53.919 52.037 -0.007 0.000 0.639 46 A CB -0.654 18.342 19.000 -0.008 0.000 0.820 46 A HN 0.822 nan 8.150 nan 0.000 0.451 47 L N -0.679 120.539 121.223 -0.008 0.000 2.129 47 L HA -0.181 4.159 4.340 0.000 0.000 0.212 47 L C 2.526 179.391 176.870 -0.008 0.000 1.087 47 L CA 2.615 57.450 54.840 -0.008 0.000 0.757 47 L CB -0.605 41.449 42.059 -0.008 0.000 0.896 47 L HN 0.524 nan 8.230 nan 0.000 0.434 48 E N 0.229 120.425 120.200 -0.007 0.000 2.150 48 E HA -0.113 4.237 4.350 0.000 0.000 0.193 48 E C 2.134 178.729 176.600 -0.007 0.000 0.985 48 E CA 1.362 57.758 56.400 -0.007 0.000 0.814 48 E CB -0.916 28.780 29.700 -0.006 0.000 0.752 48 E HN 0.822 nan 8.360 nan 0.000 0.466 49 A N 0.743 123.559 122.820 -0.007 0.000 1.855 49 A HA 0.112 4.432 4.320 0.000 0.000 0.215 49 A C 2.744 180.323 177.584 -0.007 0.000 1.191 49 A CA 2.968 55.001 52.037 -0.006 0.000 0.613 49 A CB -0.875 18.122 19.000 -0.006 0.000 0.829 49 A HN 0.727 nan 8.150 nan 0.000 0.442 50 R N -0.368 120.128 120.500 -0.007 0.000 2.293 50 R HA 0.107 4.447 4.340 0.000 0.000 0.219 50 R C 1.791 178.086 176.300 -0.009 0.000 1.091 50 R CA 1.443 57.538 56.100 -0.008 0.000 1.004 50 R CB -1.064 29.232 30.300 -0.008 0.000 0.865 50 R HN 0.555 nan 8.270 nan 0.000 0.469 51 I N 0.304 120.869 120.570 -0.009 0.000 2.296 51 I HA -0.081 4.089 4.170 0.000 0.000 0.242 51 I C 3.122 179.233 176.117 -0.011 0.000 1.087 51 I CA 1.629 62.923 61.300 -0.010 0.000 1.393 51 I CB -0.992 37.002 38.000 -0.009 0.000 1.093 51 I HN 0.479 nan 8.210 nan 0.000 0.421 52 R N 1.027 121.521 120.500 -0.010 0.000 2.073 52 R HA -0.020 4.321 4.340 0.000 0.000 0.234 52 R C 2.202 178.496 176.300 -0.010 0.000 1.134 52 R CA 1.555 57.650 56.100 -0.010 0.000 0.952 52 R CB -1.788 28.507 30.300 -0.008 0.000 0.850 52 R HN 0.516 nan 8.270 nan 0.000 0.433 53 A N -0.741 122.074 122.820 -0.009 0.000 2.259 53 A HA 0.190 4.510 4.320 0.000 0.000 0.212 53 A C 2.179 179.757 177.584 -0.010 0.000 1.178 53 A CA 1.931 53.963 52.037 -0.008 0.000 0.734 53 A CB -0.477 18.519 19.000 -0.007 0.000 0.774 53 A HN 0.904 nan 8.150 nan 0.000 0.481 54 Q N -2.420 117.372 119.800 -0.013 0.000 2.164 54 Q HA 0.676 5.016 4.340 0.000 0.000 0.226 54 Q C 1.464 177.450 176.000 -0.022 0.000 0.813 54 Q CA 1.018 56.812 55.803 -0.016 0.000 0.978 54 Q CB -0.282 28.446 28.738 -0.016 0.000 1.149 54 Q HN 0.980 nan 8.270 nan 0.000 0.489 55 A N -0.103 122.705 122.820 -0.020 0.000 2.026 55 A HA 0.464 4.784 4.320 0.000 0.000 0.201 55 A C 2.269 179.841 177.584 -0.021 0.000 1.318 55 A CA 1.521 53.544 52.037 -0.023 0.000 0.857 55 A CB -0.052 18.936 19.000 -0.019 0.000 0.939 55 A HN 0.600 nan 8.150 nan 0.000 0.476 56 K N 0.194 120.584 120.400 -0.015 0.000 2.098 56 K HA 0.064 4.384 4.320 0.000 0.000 0.203 56 K C 1.911 178.504 176.600 -0.011 0.000 1.051 56 K CA 1.132 57.412 56.287 -0.012 0.000 0.957 56 K CB -0.496 31.999 32.500 -0.008 0.000 0.738 56 K HN 0.286 nan 8.250 nan 0.000 0.447 57 R N 0.018 120.511 120.500 -0.011 0.000 2.189 57 R HA 0.096 4.436 4.340 0.000 0.000 0.218 57 R C 2.012 178.305 176.300 -0.012 0.000 1.074 57 R CA 0.616 56.711 56.100 -0.008 0.000 0.991 57 R CB -0.733 29.563 30.300 -0.006 0.000 0.883 57 R HN 0.358 nan 8.270 nan 0.000 0.457 58 L N 0.613 121.823 121.223 -0.022 0.000 2.179 58 L HA 0.147 4.487 4.340 0.000 0.000 0.208 58 L C 1.854 178.701 176.870 -0.038 0.000 1.096 58 L CA 1.316 56.132 54.840 -0.039 0.000 0.779 58 L CB -0.694 41.332 42.059 -0.056 0.000 0.922 58 L HN 0.087 nan 8.230 nan 0.000 0.443 59 A N -1.467 121.337 122.820 -0.027 0.000 2.248 59 A HA -0.116 4.204 4.320 0.000 0.000 0.210 59 A C 2.018 179.598 177.584 -0.008 0.000 1.174 59 A CA 1.162 53.187 52.037 -0.020 0.000 0.750 59 A CB -0.404 18.586 19.000 -0.015 0.000 0.780 59 A HN 0.463 nan 8.150 nan 0.000 0.478 60 E N -0.124 120.073 120.200 -0.005 0.000 2.038 60 E HA 0.063 4.413 4.350 0.000 0.000 0.190 60 E C 2.547 179.156 176.600 0.015 0.000 0.967 60 E CA 1.618 58.021 56.400 0.005 0.000 0.816 60 E CB -0.393 29.310 29.700 0.005 0.000 0.784 60 E HN 0.413 nan 8.360 nan 0.000 0.456 61 R N 0.871 121.385 120.500 0.022 0.000 2.094 61 R HA -0.186 4.154 4.340 0.000 0.000 0.239 61 R C 2.540 178.879 176.300 0.066 0.000 1.137 61 R CA 3.110 59.241 56.100 0.051 0.000 0.943 61 R CB -2.113 28.242 30.300 0.091 0.000 0.850 61 R HN 0.358 nan 8.270 nan 0.000 0.433 62 K N 0.107 120.540 120.400 0.056 0.000 2.063 62 K HA 0.255 4.575 4.320 0.000 0.000 0.208 62 K C 2.472 179.092 176.600 0.034 0.000 1.048 62 K CA 1.835 58.156 56.287 0.056 0.000 0.928 62 K CB -1.099 31.405 32.500 0.007 0.000 0.713 62 K HN 1.038 nan 8.250 nan 0.000 0.442 63 A N 0.634 123.466 122.820 0.020 0.000 2.261 63 A HA 0.150 4.470 4.320 0.000 0.000 0.208 63 A C 0.919 178.514 177.584 0.018 0.000 1.223 63 A CA 0.801 52.847 52.037 0.016 0.000 0.833 63 A CB 0.097 19.103 19.000 0.009 0.000 0.830 63 A HN 0.495 nan 8.150 nan 0.000 0.483 64 E N -1.806 118.407 120.200 0.022 0.000 2.862 64 E HA 0.281 4.631 4.350 0.000 0.000 0.204 64 E C 0.474 177.083 176.600 0.015 0.000 0.966 64 E CA 0.706 57.118 56.400 0.020 0.000 1.257 64 E CB 0.382 30.093 29.700 0.019 0.000 1.053 64 E HN 0.442 nan 8.360 nan 0.000 0.487 65 A N 0.450 123.280 122.820 0.017 0.000 2.603 65 A HA 0.251 4.571 4.320 0.000 0.000 0.277 65 A C 0.978 178.567 177.584 0.009 0.000 1.158 65 A CA -0.048 51.989 52.037 -0.000 0.000 0.962 65 A CB 0.566 19.577 19.000 0.018 0.000 1.189 65 A HN -0.094 nan 8.150 nan 0.000 0.552 66 E N -1.550 118.662 120.200 0.019 0.000 2.679 66 E HA 0.113 4.463 4.350 0.000 0.000 0.221 66 E C 1.322 177.936 176.600 0.024 0.000 0.928 66 E CA 0.657 57.070 56.400 0.022 0.000 1.296 66 E CB 0.467 30.180 29.700 0.022 0.000 1.235 66 E HN 0.444 nan 8.360 nan 0.000 0.622 67 R N 1.108 121.622 120.500 0.024 0.000 2.555 67 R HA 0.424 4.764 4.340 0.000 0.000 0.272 67 R C 1.442 177.761 176.300 0.033 0.000 1.089 67 R CA 0.513 56.628 56.100 0.025 0.000 1.126 67 R CB -0.881 29.432 30.300 0.022 0.000 1.250 67 R HN 0.192 nan 8.270 nan 0.000 0.551 68 L N -4.169 117.076 121.223 0.037 0.000 2.877 68 L HA 0.305 4.645 4.340 0.000 0.000 0.275 68 L C 2.374 179.276 176.870 0.054 0.000 1.027 68 L CA 0.998 55.869 54.840 0.052 0.000 1.135 68 L CB 0.018 42.114 42.059 0.062 0.000 2.080 68 L HN 0.184 nan 8.230 nan 0.000 0.560 69 K N 1.149 121.574 120.400 0.042 0.000 1.985 69 K HA -0.012 4.308 4.320 0.000 0.000 0.210 69 K C 1.591 178.214 176.600 0.038 0.000 1.047 69 K CA 1.937 58.248 56.287 0.041 0.000 0.932 69 K CB -1.874 30.643 32.500 0.029 0.000 0.716 69 K HN 0.599 nan 8.250 nan 0.000 0.439 70 E N 0.472 120.691 120.200 0.032 0.000 2.330 70 E HA 0.481 4.831 4.350 0.000 0.000 0.210 70 E C 1.045 177.664 176.600 0.031 0.000 1.256 70 E CA 0.703 57.120 56.400 0.029 0.000 1.346 70 E CB -1.222 28.492 29.700 0.023 0.000 1.308 70 E HN 1.003 nan 8.360 nan 0.000 0.441 71 I N -5.920 114.673 120.570 0.039 0.000 5.347 71 I HA 0.278 4.448 4.170 0.000 0.000 0.346 71 I C 0.492 176.643 176.117 0.057 0.000 1.177 71 I CA -0.319 61.007 61.300 0.043 0.000 1.553 71 I CB 0.849 38.874 38.000 0.042 0.000 1.757 71 I HN 0.117 nan 8.210 nan 0.000 0.603 72 L N 2.343 123.602 121.223 0.060 0.000 3.096 72 L HA 0.499 4.839 4.340 0.000 0.000 0.272 72 L C 0.595 177.499 176.870 0.057 0.000 1.311 72 L CA 0.731 55.611 54.840 0.066 0.000 0.943 72 L CB 0.133 42.235 42.059 0.071 0.000 1.348 72 L HN 0.534 nan 8.230 nan 0.000 0.562 73 E N -0.834 119.395 120.200 0.050 0.000 2.555 73 E HA -0.035 4.315 4.350 0.000 0.000 0.209 73 E C 0.969 177.592 176.600 0.038 0.000 0.847 73 E CA 0.458 56.884 56.400 0.044 0.000 1.438 73 E CB 0.634 30.359 29.700 0.041 0.000 1.420 73 E HN 0.527 nan 8.360 nan 0.000 0.755 74 N N 0.642 119.365 118.700 0.039 0.000 2.376 74 N HA -0.008 4.732 4.740 0.000 0.000 0.177 74 N C 0.797 176.332 175.510 0.041 0.000 1.024 74 N CA 0.033 53.104 53.050 0.035 0.000 0.893 74 N CB -0.089 38.417 38.487 0.031 0.000 0.980 74 N HN 0.050 nan 8.380 nan 0.000 0.439 75 L N 1.322 122.577 121.223 0.053 0.000 2.467 75 L HA 0.180 4.520 4.340 0.000 0.000 0.270 75 L C 0.943 177.847 176.870 0.056 0.000 1.205 75 L CA 0.708 55.593 54.840 0.074 0.000 0.828 75 L CB 0.653 42.780 42.059 0.112 0.000 1.101 75 L HN 0.470 nan 8.230 nan 0.000 0.479 76 T N 1.182 115.775 114.554 0.065 0.000 3.028 76 T HA 0.235 4.585 4.350 0.000 0.000 0.250 76 T C 0.623 175.336 174.700 0.020 0.000 0.979 76 T CA 0.165 62.288 62.100 0.039 0.000 1.004 76 T CB -0.425 68.467 68.868 0.040 0.000 1.120 76 T HN 0.608 nan 8.240 nan 0.000 0.482 77 L N 1.725 122.974 121.223 0.044 0.000 0.917 77 L HA -0.143 4.197 4.340 0.000 0.000 0.366 77 L C -1.487 175.390 176.870 0.012 0.000 1.004 77 L CA 0.305 55.151 54.840 0.009 0.000 1.219 77 L CB -0.239 41.739 42.059 -0.136 0.000 0.252 77 L HN 0.486 nan 8.230 nan 0.000 0.192 78 T N 6.503 121.073 114.554 0.026 0.000 2.841 78 T HA 0.620 4.970 4.350 0.000 0.000 0.283 78 T C -0.095 174.613 174.700 0.013 0.000 1.000 78 T CA -0.615 61.499 62.100 0.023 0.000 0.977 78 T CB 1.800 70.687 68.868 0.032 0.000 0.979 78 T HN 0.359 nan 8.240 nan 0.000 0.446 79 I N 5.556 126.131 120.570 0.009 0.000 2.315 79 I HA 0.284 4.454 4.170 0.000 0.000 0.291 79 I C -1.916 174.208 176.117 0.011 0.000 1.006 79 I CA -3.271 58.029 61.300 0.001 0.000 1.265 79 I CB 1.377 39.369 38.000 -0.014 0.000 1.387 79 I HN 0.345 nan 8.210 nan 0.000 0.475 80 P HA 0.110 nan 4.420 nan 0.000 0.230 80 P C -0.011 177.300 177.300 0.018 0.000 1.791 80 P CA 0.052 63.162 63.100 0.016 0.000 1.020 80 P CB 0.066 31.774 31.700 0.014 0.000 1.977 81 V N 2.094 122.022 119.914 0.023 0.000 3.489 81 V HA 0.276 4.396 4.120 0.000 0.000 0.297 81 V C 1.080 177.204 176.094 0.050 0.000 1.071 81 V CA -0.487 61.832 62.300 0.032 0.000 1.074 81 V CB 0.269 32.111 31.823 0.032 0.000 1.188 81 V HN 0.307 nan 8.190 nan 0.000 0.458 82 R N -0.104 120.443 120.500 0.077 0.000 2.487 82 R HA 0.644 4.984 4.340 0.000 0.000 0.288 82 R C -0.286 176.175 176.300 0.267 0.000 1.394 82 R CA 0.587 56.757 56.100 0.115 0.000 1.155 82 R CB 0.844 31.185 30.300 0.067 0.000 1.156 82 R HN 0.967 nan 8.270 nan 0.000 0.553 83 A N 2.133 125.112 122.820 0.265 0.000 1.497 83 A HA 0.729 5.049 4.320 0.000 0.000 0.153 83 A C -0.195 177.521 177.584 0.219 0.000 1.527 83 A CA 0.031 52.256 52.037 0.314 0.000 2.655 83 A CB 0.353 19.349 19.000 -0.007 0.000 2.828 83 A HN 0.799 nan 8.150 nan 0.000 1.298 84 G N -0.436 108.390 108.800 0.044 0.000 2.362 84 G HA2 0.504 4.464 3.960 0.000 0.000 0.189 84 G HA3 0.504 4.464 3.960 0.000 0.000 0.189 84 G C -0.170 174.721 174.900 -0.014 0.000 1.374 84 G CA 0.681 45.802 45.100 0.035 0.000 1.140 84 G HN 1.048 nan 8.290 nan 0.000 0.611 85 E N -1.025 119.173 120.200 -0.004 0.000 3.846 85 E HA -0.315 4.035 4.350 0.000 0.000 0.211 85 E C 1.828 178.414 176.600 -0.024 0.000 1.174 85 E CA 2.681 59.073 56.400 -0.012 0.000 2.184 85 E CB -1.801 27.891 29.700 -0.014 0.000 1.798 85 E HN 1.287 nan 8.360 nan 0.000 0.356 86 T N 0.384 114.911 114.554 -0.045 0.000 4.593 86 T HA 0.473 4.823 4.350 0.000 0.000 0.269 86 T C 1.062 175.714 174.700 -0.080 0.000 0.942 86 T CA 0.727 62.796 62.100 -0.051 0.000 1.517 86 T CB -0.525 68.311 68.868 -0.053 0.000 2.123 86 T HN 0.658 nan 8.240 nan 0.000 0.377 87 K N 0.806 121.141 120.400 -0.109 0.000 2.611 87 K HA 0.213 4.533 4.320 0.000 0.000 0.280 87 K C 0.228 176.697 176.600 -0.218 0.000 0.964 87 K CA 0.394 56.594 56.287 -0.145 0.000 1.029 87 K CB -1.193 31.205 32.500 -0.171 0.000 0.862 87 K HN 0.529 nan 8.250 nan 0.000 0.501 88 I N 3.275 123.752 120.570 -0.154 0.000 2.330 88 I HA 0.184 4.354 4.170 0.000 0.000 0.289 88 I C 0.848 176.901 176.117 -0.107 0.000 1.001 88 I CA -0.839 60.392 61.300 -0.116 0.000 1.193 88 I CB 0.227 38.213 38.000 -0.024 0.000 1.345 88 I HN 0.765 nan 8.210 nan 0.000 0.461 89 Y N 5.542 125.842 120.300 -0.001 0.000 1.974 89 Y HA -0.184 4.366 4.550 0.000 0.000 0.255 89 Y C 2.112 178.007 175.900 -0.007 0.000 1.125 89 Y CA 1.642 59.740 58.100 -0.003 0.000 1.085 89 Y CB -0.967 37.492 38.460 -0.003 0.000 0.957 89 Y HN 0.594 nan 8.280 nan 0.000 0.484 90 G N -0.270 108.642 108.800 0.186 0.000 2.569 90 G HA2 0.382 4.342 3.960 0.000 0.000 0.249 90 G HA3 0.382 4.342 3.960 0.000 0.000 0.249 90 G C -0.043 174.880 174.900 0.038 0.000 1.216 90 G CA -0.008 45.142 45.100 0.083 0.000 0.845 90 G HN 0.432 nan 8.290 nan 0.000 0.568 91 S N -1.536 114.169 115.700 0.009 0.000 2.718 91 S HA 0.664 5.134 4.470 0.000 0.000 0.292 91 S C -0.472 174.108 174.600 -0.033 0.000 1.125 91 S CA -0.454 57.735 58.200 -0.019 0.000 1.013 91 S CB 1.776 64.960 63.200 -0.027 0.000 1.192 91 S HN 1.476 nan 8.310 nan 0.000 0.535 92 V N 2.077 121.954 119.914 -0.063 0.000 2.555 92 V HA 0.555 4.675 4.120 0.000 0.000 0.283 92 V C -0.032 176.005 176.094 -0.095 0.000 1.020 92 V CA 0.323 62.578 62.300 -0.077 0.000 0.883 92 V CB 0.804 32.571 31.823 -0.092 0.000 1.030 92 V HN 1.356 nan 8.190 nan 0.000 0.448 93 T N 3.796 118.305 114.554 -0.074 0.000 2.920 93 T HA 0.739 5.089 4.350 0.000 0.000 0.292 93 T C 1.578 176.230 174.700 -0.080 0.000 1.093 93 T CA 0.293 62.349 62.100 -0.073 0.000 0.944 93 T CB 1.191 70.028 68.868 -0.052 0.000 1.605 93 T HN 1.207 nan 8.240 nan 0.000 0.590 94 A N 1.113 123.890 122.820 -0.071 0.000 1.837 94 A HA 0.027 4.347 4.320 0.000 0.000 0.216 94 A C 2.742 180.278 177.584 -0.080 0.000 1.210 94 A CA 3.493 55.482 52.037 -0.080 0.000 0.632 94 A CB -1.933 17.030 19.000 -0.061 0.000 0.843 94 A HN 1.296 nan 8.150 nan 0.000 0.448 95 K N -0.117 120.247 120.400 -0.060 0.000 2.077 95 K HA -0.317 4.003 4.320 0.000 0.000 0.213 95 K C 1.541 178.107 176.600 -0.056 0.000 1.051 95 K CA 2.594 58.849 56.287 -0.053 0.000 0.929 95 K CB -1.845 30.633 32.500 -0.037 0.000 0.715 95 K HN 0.729 nan 8.250 nan 0.000 0.451 96 D N 0.072 120.438 120.400 -0.056 0.000 2.182 96 D HA -0.075 4.565 4.640 0.000 0.000 0.201 96 D C 1.692 177.951 176.300 -0.069 0.000 0.986 96 D CA 1.418 55.385 54.000 -0.054 0.000 0.847 96 D CB -0.113 40.655 40.800 -0.053 0.000 0.942 96 D HN 0.539 nan 8.370 nan 0.000 0.467 97 I N 0.113 120.630 120.570 -0.089 0.000 2.928 97 I HA -0.045 4.125 4.170 0.000 0.000 0.266 97 I C 2.020 178.063 176.117 -0.123 0.000 1.234 97 I CA 0.207 61.440 61.300 -0.111 0.000 1.483 97 I CB 0.001 37.923 38.000 -0.131 0.000 1.097 97 I HN 0.049 nan 8.210 nan 0.000 0.455 98 A N 0.703 123.459 122.820 -0.107 0.000 1.919 98 A HA -0.022 4.298 4.320 0.000 0.000 0.211 98 A C 2.047 179.586 177.584 -0.074 0.000 1.310 98 A CA 0.306 52.281 52.037 -0.105 0.000 0.651 98 A CB -0.462 18.482 19.000 -0.093 0.000 0.996 98 A HN 0.231 nan 8.150 nan 0.000 0.479 99 E N 0.261 120.428 120.200 -0.055 0.000 2.164 99 E HA -0.237 4.113 4.350 0.000 0.000 0.206 99 E C 1.050 177.630 176.600 -0.033 0.000 1.032 99 E CA 1.220 57.598 56.400 -0.036 0.000 0.832 99 E CB -0.343 29.339 29.700 -0.030 0.000 0.742 99 E HN 0.511 nan 8.360 nan 0.000 0.460 100 A N 0.515 123.308 122.820 -0.045 0.000 3.157 100 A HA 0.369 4.689 4.320 0.000 0.000 0.276 100 A C 0.445 177.984 177.584 -0.075 0.000 1.524 100 A CA -0.128 51.886 52.037 -0.040 0.000 1.236 100 A CB 0.065 19.043 19.000 -0.037 0.000 1.173 100 A HN 0.223 nan 8.150 nan 0.000 0.595 101 L N -0.370 120.813 121.223 -0.068 0.000 5.593 101 L HA -0.003 4.337 4.340 0.000 0.000 0.581 101 L C 0.962 177.806 176.870 -0.042 0.000 0.607 101 L CA 1.725 56.489 54.840 -0.128 0.000 2.482 101 L CB -0.912 41.023 42.059 -0.205 0.000 2.063 101 L HN 0.161 nan 8.230 nan 0.000 0.558 102 S N -0.319 115.368 115.700 -0.023 0.000 2.556 102 S HA 0.318 4.788 4.470 0.000 0.000 0.216 102 S C 1.351 175.963 174.600 0.020 0.000 0.970 102 S CA 0.570 58.769 58.200 -0.002 0.000 0.912 102 S CB 0.375 63.567 63.200 -0.013 0.000 0.790 102 S HN 0.554 nan 8.310 nan 0.000 0.504 103 R N 0.080 120.598 120.500 0.029 0.000 2.871 103 R HA 0.263 4.603 4.340 0.000 0.000 0.176 103 R C 1.769 178.110 176.300 0.069 0.000 0.830 103 R CA -0.092 56.031 56.100 0.039 0.000 1.160 103 R CB -0.317 29.995 30.300 0.020 0.000 1.614 103 R HN 0.162 nan 8.270 nan 0.000 0.596 104 Q N 0.433 120.285 119.800 0.087 0.000 2.437 104 Q HA -0.095 4.245 4.340 0.000 0.000 0.210 104 Q C 0.575 176.766 176.000 0.319 0.000 0.972 104 Q CA 1.353 57.250 55.803 0.156 0.000 0.903 104 Q CB 0.274 29.098 28.738 0.143 0.000 0.967 104 Q HN 0.575 nan 8.270 nan 0.000 0.486 105 H N -3.576 115.491 119.070 -0.005 0.000 3.580 105 H HA 0.161 4.717 4.556 0.000 0.000 0.245 105 H C 0.784 176.113 175.328 0.000 0.000 1.015 105 H CA 0.342 56.389 56.048 -0.002 0.000 1.113 105 H CB 1.609 31.370 29.762 -0.002 0.000 1.469 105 H HN 0.348 nan 8.280 nan 0.000 0.554 106 G N 1.931 110.803 108.800 0.119 0.000 2.141 106 G HA2 -0.274 3.686 3.960 0.000 0.000 0.242 106 G HA3 -0.274 3.686 3.960 0.000 0.000 0.242 106 G C 0.313 175.249 174.900 0.060 0.000 0.982 106 G CA 0.499 45.637 45.100 0.064 0.000 0.662 106 G HN 0.178 nan 8.290 nan 0.000 0.527 107 V N -0.087 119.872 119.914 0.074 0.000 3.610 107 V HA 0.823 4.943 4.120 0.000 0.000 0.285 107 V C 0.965 177.078 176.094 0.032 0.000 1.012 107 V CA 0.374 62.708 62.300 0.056 0.000 0.975 107 V CB 1.442 33.302 31.823 0.062 0.000 1.247 107 V HN 0.372 nan 8.190 nan 0.000 0.424 108 T N 1.213 115.785 114.554 0.031 0.000 2.900 108 T HA 0.794 5.144 4.350 0.000 0.000 0.295 108 T C -1.057 173.658 174.700 0.026 0.000 1.044 108 T CA -0.198 61.917 62.100 0.025 0.000 0.995 108 T CB 1.649 70.538 68.868 0.035 0.000 1.072 108 T HN 0.356 nan 8.240 nan 0.000 0.473 109 I N 1.114 121.686 120.570 0.003 0.000 2.969 109 I HA 0.459 4.629 4.170 0.000 0.000 0.307 109 I C -0.858 175.271 176.117 0.019 0.000 1.149 109 I CA -0.823 60.463 61.300 -0.024 0.000 1.008 109 I CB 1.893 39.789 38.000 -0.173 0.000 1.232 109 I HN 0.504 nan 8.210 nan 0.000 0.435 110 D N 4.990 125.449 120.400 0.098 0.000 2.518 110 D HA 0.325 4.965 4.640 0.000 0.000 0.230 110 D C -1.925 174.403 176.300 0.046 0.000 1.138 110 D CA -2.232 51.841 54.000 0.122 0.000 0.964 110 D CB 0.758 41.697 40.800 0.231 0.000 1.011 110 D HN 0.231 nan 8.370 nan 0.000 0.517 111 P HA -0.083 nan 4.420 nan 0.000 0.304 111 P C 0.233 177.523 177.300 -0.016 0.000 1.487 111 P CA 0.734 63.806 63.100 -0.048 0.000 0.753 111 P CB -0.188 31.487 31.700 -0.042 0.000 1.663 112 K N -0.591 119.822 120.400 0.021 0.000 2.763 112 K HA 0.313 4.633 4.320 0.000 0.000 0.207 112 K C 1.823 178.456 176.600 0.055 0.000 1.532 112 K CA 0.673 56.978 56.287 0.030 0.000 1.059 112 K CB -0.520 32.001 32.500 0.034 0.000 1.854 112 K HN 0.156 nan 8.250 nan 0.000 0.497 113 R N 2.318 122.887 120.500 0.116 0.000 4.792 113 R HA 0.570 4.910 4.340 0.000 0.000 0.205 113 R C 1.204 177.668 176.300 0.274 0.000 1.875 113 R CA 0.388 56.573 56.100 0.142 0.000 1.588 113 R CB -1.737 28.621 30.300 0.097 0.000 1.401 113 R HN 0.503 nan 8.270 nan 0.000 0.834 114 L N -0.933 120.371 121.223 0.136 0.000 2.554 114 L HA 0.399 4.739 4.340 0.000 0.000 0.225 114 L C 1.340 178.252 176.870 0.069 0.000 1.104 114 L CA 0.337 55.221 54.840 0.074 0.000 0.866 114 L CB -0.111 41.892 42.059 -0.094 0.000 1.047 114 L HN 0.521 nan 8.230 nan 0.000 0.468 115 A N 1.680 124.536 122.820 0.060 0.000 2.519 115 A HA -0.159 4.161 4.320 0.000 0.000 0.297 115 A C -0.292 177.304 177.584 0.020 0.000 1.472 115 A CA 0.787 52.848 52.037 0.039 0.000 0.739 115 A CB -1.899 17.132 19.000 0.051 0.000 1.096 115 A HN 0.403 nan 8.150 nan 0.000 0.414 116 L N 0.759 121.982 121.223 -0.000 0.000 2.427 116 L HA 0.607 4.947 4.340 0.000 0.000 0.264 116 L C 0.588 177.447 176.870 -0.018 0.000 0.989 116 L CA -0.109 54.720 54.840 -0.018 0.000 0.865 116 L CB 0.755 42.782 42.059 -0.054 0.000 1.209 116 L HN 0.587 nan 8.230 nan 0.000 0.430 117 E N 2.924 123.120 120.200 -0.006 0.000 4.327 117 E HA 0.136 4.486 4.350 0.000 0.000 0.579 117 E C 0.143 176.732 176.600 -0.019 0.000 0.402 117 E CA -0.035 56.361 56.400 -0.006 0.000 3.827 117 E CB -0.355 29.348 29.700 0.004 0.000 2.359 117 E HN 0.580 nan 8.360 nan 0.000 0.316 118 K N 2.102 122.494 120.400 -0.013 0.000 2.579 118 K HA -0.005 4.315 4.320 0.000 0.000 0.277 118 K C -2.057 174.515 176.600 -0.046 0.000 0.985 118 K CA 0.132 56.406 56.287 -0.022 0.000 1.088 118 K CB -1.565 30.930 32.500 -0.010 0.000 0.836 118 K HN 0.366 nan 8.250 nan 0.000 0.487 119 P HA 0.090 nan 4.420 nan 0.000 0.266 119 P C 0.920 178.159 177.300 -0.102 0.000 1.215 119 P CA -0.324 62.728 63.100 -0.080 0.000 0.763 119 P CB 0.313 31.979 31.700 -0.058 0.000 0.806 120 I N 2.201 122.662 120.570 -0.183 0.000 3.456 120 I HA -0.419 3.751 4.170 0.000 0.000 0.172 120 I C 1.576 177.634 176.117 -0.098 0.000 0.811 120 I CA 2.271 63.427 61.300 -0.240 0.000 1.079 120 I CB -0.839 36.898 38.000 -0.438 0.000 0.826 120 I HN 0.512 nan 8.210 nan 0.000 0.317 121 K N 0.350 120.703 120.400 -0.077 0.000 3.291 121 K HA -0.162 4.158 4.320 0.000 0.000 0.290 121 K C -0.659 175.936 176.600 -0.009 0.000 1.235 121 K CA 0.870 57.136 56.287 -0.034 0.000 0.848 121 K CB -0.590 31.893 32.500 -0.028 0.000 1.295 121 K HN 0.530 nan 8.250 nan 0.000 0.497 122 E N 0.293 120.509 120.200 0.026 0.000 2.677 122 E HA 0.136 4.486 4.350 0.000 0.000 0.330 122 E C -0.673 176.010 176.600 0.138 0.000 0.933 122 E CA -0.495 55.943 56.400 0.064 0.000 0.797 122 E CB 0.758 30.508 29.700 0.083 0.000 1.326 122 E HN 0.241 nan 8.360 nan 0.000 0.404 123 L N 2.099 123.372 121.223 0.082 0.000 2.573 123 L HA 0.286 4.626 4.340 0.000 0.000 0.290 123 L C 1.217 178.155 176.870 0.114 0.000 1.247 123 L CA 1.563 56.460 54.840 0.095 0.000 0.876 123 L CB 0.070 42.155 42.059 0.043 0.000 1.123 123 L HN 0.840 nan 8.230 nan 0.000 0.505 124 G N 2.312 111.187 108.800 0.125 0.000 2.339 124 G HA2 0.071 4.031 3.960 0.000 0.000 0.275 124 G HA3 0.071 4.031 3.960 0.000 0.000 0.275 124 G C -1.744 173.190 174.900 0.057 0.000 1.323 124 G CA -0.818 44.306 45.100 0.040 0.000 0.927 124 G HN 0.390 nan 8.290 nan 0.000 0.486 125 E N 0.090 120.226 120.200 -0.107 0.000 2.151 125 E HA 0.633 4.983 4.350 0.000 0.000 0.275 125 E C -1.414 175.048 176.600 -0.230 0.000 0.936 125 E CA -0.294 56.063 56.400 -0.072 0.000 0.777 125 E CB 1.785 31.442 29.700 -0.072 0.000 1.108 125 E HN 0.422 nan 8.360 nan 0.000 0.401 126 Y N 0.024 120.318 120.300 -0.010 0.000 2.536 126 Y HA 0.437 4.987 4.550 0.000 0.000 0.347 126 Y C -0.153 175.742 175.900 -0.009 0.000 1.000 126 Y CA -1.009 57.084 58.100 -0.010 0.000 1.051 126 Y CB 2.104 40.555 38.460 -0.015 0.000 1.259 126 Y HN 0.130 nan 8.280 nan 0.000 0.468 127 V N 4.660 124.672 119.914 0.163 0.000 2.443 127 V HA 0.483 4.603 4.120 0.000 0.000 0.293 127 V C -0.489 175.663 176.094 0.097 0.000 1.021 127 V CA -0.726 61.630 62.300 0.093 0.000 0.848 127 V CB 1.031 32.883 31.823 0.049 0.000 0.998 127 V HN 0.574 nan 8.190 nan 0.000 0.424 128 L N 3.433 124.698 121.223 0.070 0.000 2.271 128 L HA 0.790 5.130 4.340 0.000 0.000 0.265 128 L C 0.893 177.797 176.870 0.057 0.000 1.013 128 L CA -0.598 54.274 54.840 0.054 0.000 0.820 128 L CB 2.348 44.419 42.059 0.020 0.000 1.352 128 L HN 0.750 nan 8.230 nan 0.000 0.443 129 T N -3.104 111.491 114.554 0.068 0.000 2.766 129 T HA 0.635 4.985 4.350 0.000 0.000 0.245 129 T C -1.039 173.770 174.700 0.182 0.000 1.045 129 T CA -0.496 61.658 62.100 0.090 0.000 1.038 129 T CB 1.256 70.161 68.868 0.063 0.000 2.089 129 T HN 0.624 nan 8.240 nan 0.000 0.546 130 Y N -0.212 120.074 120.300 -0.023 0.000 2.972 130 Y HA 0.329 4.879 4.550 0.000 0.000 0.418 130 Y C -0.545 175.327 175.900 -0.048 0.000 1.047 130 Y CA 0.855 58.935 58.100 -0.033 0.000 1.651 130 Y CB -0.586 37.857 38.460 -0.028 0.000 1.678 130 Y HN 1.799 nan 8.280 nan 0.000 0.593 131 K N 1.135 121.023 120.400 -0.853 0.000 4.264 131 K HA 0.017 4.337 4.320 0.000 0.000 0.718 131 K C -2.617 173.729 176.600 -0.424 0.000 2.569 131 K CA 0.360 56.201 56.287 -0.743 0.000 1.807 131 K CB -2.745 29.426 32.500 -0.548 0.000 2.662 131 K HN 0.676 nan 8.250 nan 0.000 0.202 132 P HA -0.002 nan 4.420 nan 0.000 0.210 132 P C 1.243 178.234 177.300 -0.516 0.000 1.141 132 P CA 1.625 64.365 63.100 -0.600 0.000 0.757 132 P CB -0.208 30.847 31.700 -1.075 0.000 0.567 133 H N -0.588 118.448 119.070 -0.056 0.000 2.368 133 H HA 0.115 4.671 4.556 0.000 0.000 0.303 133 H C -1.333 173.974 175.328 -0.035 0.000 1.043 133 H CA 0.347 56.373 56.048 -0.037 0.000 1.238 133 H CB -2.995 26.749 29.762 -0.031 0.000 1.417 133 H HN 0.191 nan 8.280 nan 0.000 0.548 134 P HA 0.127 nan 4.420 nan 0.000 0.282 134 P C -0.539 176.747 177.300 -0.024 0.000 1.274 134 P CA 0.096 63.227 63.100 0.052 0.000 0.770 134 P CB 0.991 32.739 31.700 0.081 0.000 0.867 135 E N 1.005 121.189 120.200 -0.027 0.000 2.322 135 E HA 0.444 4.794 4.350 0.000 0.000 0.257 135 E C -0.669 175.926 176.600 -0.009 0.000 1.155 135 E CA -0.974 55.402 56.400 -0.040 0.000 0.936 135 E CB 1.184 30.870 29.700 -0.023 0.000 1.130 135 E HN 0.134 nan 8.360 nan 0.000 0.465 136 V N 2.173 122.095 119.914 0.013 0.000 2.501 136 V HA 0.286 4.406 4.120 0.000 0.000 0.277 136 V C -2.787 173.351 176.094 0.072 0.000 1.004 136 V CA -2.122 60.206 62.300 0.047 0.000 0.862 136 V CB 1.492 33.355 31.823 0.067 0.000 1.035 136 V HN 0.401 nan 8.190 nan 0.000 0.448 137 P HA 0.472 nan 4.420 nan 0.000 0.282 137 P C -0.655 176.674 177.300 0.049 0.000 1.274 137 P CA 0.010 63.141 63.100 0.051 0.000 0.770 137 P CB 1.019 32.742 31.700 0.038 0.000 0.867 138 I N 1.207 121.806 120.570 0.047 0.000 2.646 138 I HA 0.569 4.739 4.170 0.000 0.000 0.299 138 I C -0.563 175.574 176.117 0.033 0.000 1.036 138 I CA -1.015 60.306 61.300 0.034 0.000 1.074 138 I CB 2.281 40.292 38.000 0.018 0.000 1.258 138 I HN 0.176 nan 8.210 nan 0.000 0.430 139 Q N 4.178 123.997 119.800 0.031 0.000 2.180 139 Q HA 0.729 5.069 4.340 0.000 0.000 0.241 139 Q C -1.837 174.185 176.000 0.036 0.000 0.970 139 Q CA -0.739 55.089 55.803 0.042 0.000 0.919 139 Q CB 1.679 30.440 28.738 0.037 0.000 1.222 139 Q HN 0.749 nan 8.270 nan 0.000 0.482 140 L N 1.054 122.315 121.223 0.064 0.000 2.614 140 L HA 0.500 4.840 4.340 0.000 0.000 0.264 140 L C -1.612 175.310 176.870 0.086 0.000 0.940 140 L CA 0.026 54.895 54.840 0.049 0.000 0.903 140 L CB 1.393 43.462 42.059 0.017 0.000 1.306 140 L HN 0.619 nan 8.230 nan 0.000 0.410 141 K N 4.552 124.986 120.400 0.056 0.000 2.231 141 K HA 0.668 4.988 4.320 0.000 0.000 0.275 141 K C -0.519 176.116 176.600 0.059 0.000 1.105 141 K CA -0.273 56.052 56.287 0.063 0.000 0.931 141 K CB 0.351 32.876 32.500 0.042 0.000 1.296 141 K HN 0.493 nan 8.250 nan 0.000 0.446 142 V N 2.397 122.365 119.914 0.091 0.000 2.479 142 V HA 0.236 4.356 4.120 0.000 0.000 0.281 142 V C 0.878 177.005 176.094 0.055 0.000 1.031 142 V CA -0.213 62.127 62.300 0.065 0.000 1.038 142 V CB 0.770 32.652 31.823 0.099 0.000 0.981 142 V HN 0.906 nan 8.190 nan 0.000 0.478 143 S N 3.093 118.815 115.700 0.037 0.000 2.801 143 S HA 0.884 5.354 4.470 0.000 0.000 0.312 143 S C -0.133 174.488 174.600 0.034 0.000 1.112 143 S CA 0.034 58.255 58.200 0.034 0.000 0.943 143 S CB 1.960 65.177 63.200 0.029 0.000 1.269 143 S HN 0.837 nan 8.310 nan 0.000 0.558 144 V N -2.011 117.922 119.914 0.033 0.000 3.426 144 V HA 0.872 4.992 4.120 0.000 0.000 0.305 144 V C -0.795 175.319 176.094 0.033 0.000 1.350 144 V CA -0.681 61.641 62.300 0.037 0.000 1.013 144 V CB 0.258 32.104 31.823 0.038 0.000 1.191 144 V HN 1.027 nan 8.190 nan 0.000 0.479 145 V N -0.476 119.459 119.914 0.036 0.000 3.541 145 V HA 0.332 4.452 4.120 0.000 0.000 0.501 145 V C 0.032 176.141 176.094 0.024 0.000 0.682 145 V CA 1.018 63.335 62.300 0.029 0.000 2.045 145 V CB -2.010 29.826 31.823 0.022 0.000 2.474 145 V HN 2.795 nan 8.190 nan 0.000 0.507 146 A N 0.000 122.832 122.820 0.021 0.000 2.254 146 A HA 0.000 4.320 4.320 0.000 0.000 0.244 146 A CA 0.000 nan 52.037 nan 0.000 0.836 146 A CB 0.000 19.000 19.000 0.000 0.000 0.831 146 A HN 0.000 nan 8.150 nan 0.000 0.486