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_N 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 0.000 176.656 176.600 0.093 0.000 0.988 2 K CA 0.000 56.320 56.287 0.055 0.000 0.838 2 K CB 0.000 32.504 32.500 0.006 0.000 1.064 3 T N -1.395 113.245 114.554 0.144 0.000 2.916 3 T HA 0.611 4.961 4.350 -0.001 0.000 0.298 3 T C -1.141 173.751 174.700 0.320 0.000 1.031 3 T CA -0.582 61.672 62.100 0.257 0.000 0.993 3 T CB 1.649 70.680 68.868 0.273 0.000 1.045 3 T HN 0.059 nan 8.240 nan 0.000 0.454 4 F N 3.731 123.808 119.950 0.212 0.000 2.404 4 F HA 0.609 5.136 4.527 -0.001 0.000 0.354 4 F C -0.609 175.275 175.800 0.140 0.000 1.122 4 F CA -1.355 56.737 58.000 0.154 0.000 1.080 4 F CB 0.801 39.882 39.000 0.134 0.000 1.131 4 F HN 0.460 nan 8.300 nan 0.000 0.471 5 I N 7.721 128.213 120.570 -0.129 0.000 2.339 5 I HA 0.350 4.519 4.170 -0.001 0.000 0.290 5 I C -0.176 175.956 176.117 0.026 0.000 0.994 5 I CA -0.711 60.562 61.300 -0.044 0.000 1.191 5 I CB 1.129 39.090 38.000 -0.066 0.000 1.343 5 I HN 0.463 nan 8.210 nan 0.000 0.458 6 I N 4.791 125.468 120.570 0.178 0.000 2.441 6 I HA 0.583 4.752 4.170 -0.001 0.000 0.295 6 I C 0.595 176.893 176.117 0.302 0.000 0.994 6 I CA -0.449 61.008 61.300 0.261 0.000 1.144 6 I CB 2.208 40.411 38.000 0.338 0.000 1.314 6 I HN 0.637 nan 8.210 nan 0.000 0.445 7 G N 6.638 115.522 108.800 0.141 0.000 2.415 7 G HA2 0.772 4.732 3.960 -0.001 0.000 0.327 7 G HA3 0.772 4.732 3.960 -0.001 0.000 0.327 7 G C -0.843 174.093 174.900 0.060 0.000 1.182 7 G CA -0.385 44.609 45.100 -0.177 0.000 0.924 7 G HN 0.504 nan 8.290 nan 0.000 0.470 8 I N 2.073 122.663 120.570 0.034 0.000 2.493 8 I HA 0.300 4.470 4.170 -0.001 0.000 0.279 8 I C 0.082 176.150 176.117 -0.081 0.000 1.045 8 I CA -0.386 60.965 61.300 0.086 0.000 1.106 8 I CB 1.714 39.771 38.000 0.094 0.000 1.216 8 I HN 0.480 nan 8.210 nan 0.000 0.459 9 S N 3.907 119.512 115.700 -0.158 0.000 2.798 9 S HA 1.017 5.487 4.470 -0.001 0.000 0.312 9 S C -0.308 174.012 174.600 -0.467 0.000 1.122 9 S CA -0.065 57.946 58.200 -0.315 0.000 0.949 9 S CB 2.120 64.965 63.200 -0.591 0.000 1.235 9 S HN 0.949 nan 8.310 nan 0.000 0.552 10 G N -0.220 108.262 108.800 -0.530 0.000 2.333 10 G HA2 0.248 4.207 3.960 -0.001 0.000 0.330 10 G HA3 0.248 4.207 3.960 -0.001 0.000 0.330 10 G C -0.789 174.011 174.900 -0.167 0.000 1.465 10 G CA -0.262 44.359 45.100 -0.798 0.000 0.996 10 G HN 1.119 nan 8.290 nan 0.000 0.655 11 V N 0.149 119.958 119.914 -0.174 0.000 3.367 11 V HA 0.455 4.575 4.120 -0.001 0.000 0.304 11 V C 1.614 177.695 176.094 -0.022 0.000 1.131 11 V CA 1.293 63.480 62.300 -0.187 0.000 1.233 11 V CB 1.336 32.718 31.823 -0.736 0.000 1.021 11 V HN 1.685 nan 8.190 nan 0.000 0.497 12 T N 4.168 118.748 114.554 0.043 0.000 2.934 12 T HA 0.061 4.410 4.350 -0.001 0.000 0.306 12 T C 0.708 175.448 174.700 0.067 0.000 1.042 12 T CA 1.077 63.211 62.100 0.057 0.000 1.145 12 T CB -0.801 68.092 68.868 0.041 0.000 0.982 12 T HN 1.125 nan 8.240 nan 0.000 0.544 13 N N 1.627 120.363 118.700 0.061 0.000 2.747 13 N HA -0.201 4.539 4.740 -0.001 0.000 0.249 13 N C 0.967 176.489 175.510 0.019 0.000 1.107 13 N CA 1.062 54.137 53.050 0.041 0.000 0.707 13 N CB -1.391 37.123 38.487 0.045 0.000 1.054 13 N HN 0.672 nan 8.380 nan 0.000 0.555 14 S N -1.992 113.713 115.700 0.007 0.000 2.528 14 S HA 0.366 4.836 4.470 -0.001 0.000 0.219 14 S C 1.539 176.139 174.600 0.001 0.000 0.985 14 S CA 0.580 58.778 58.200 -0.004 0.000 0.914 14 S CB 0.761 63.932 63.200 -0.048 0.000 0.776 14 S HN 1.112 nan 8.310 nan 0.000 0.526 15 G N 1.331 110.133 108.800 0.003 0.000 2.141 15 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.164 15 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.164 15 G C 0.582 175.487 174.900 0.007 0.000 1.009 15 G CA 0.125 45.228 45.100 0.005 0.000 0.677 15 G HN 0.455 nan 8.290 nan 0.000 0.508 16 K N -0.240 120.163 120.400 0.006 0.000 2.057 16 K HA -0.041 4.278 4.320 -0.001 0.000 0.206 16 K C 2.548 179.162 176.600 0.023 0.000 1.050 16 K CA 1.784 58.078 56.287 0.012 0.000 0.935 16 K CB -0.277 32.229 32.500 0.010 0.000 0.715 16 K HN 0.312 nan 8.250 nan 0.000 0.439 17 T N 0.968 115.537 114.554 0.025 0.000 2.708 17 T HA -0.131 4.218 4.350 -0.001 0.000 0.266 17 T C 1.986 176.692 174.700 0.009 0.000 1.037 17 T CA 1.884 63.998 62.100 0.022 0.000 1.146 17 T CB -0.444 68.435 68.868 0.018 0.000 0.865 17 T HN 0.272 nan 8.240 nan 0.000 0.435 18 T N 2.392 116.946 114.554 0.000 0.000 2.720 18 T HA -0.067 4.282 4.350 -0.001 0.000 0.268 18 T C 1.871 176.566 174.700 -0.007 0.000 1.037 18 T CA 0.921 63.014 62.100 -0.013 0.000 1.144 18 T CB -0.450 68.409 68.868 -0.015 0.000 0.864 18 T HN 0.104 nan 8.240 nan 0.000 0.444 19 L N 1.442 122.674 121.223 0.016 0.000 2.056 19 L HA 0.188 4.527 4.340 -0.001 0.000 0.207 19 L C 2.628 179.531 176.870 0.055 0.000 1.078 19 L CA 1.783 56.650 54.840 0.045 0.000 0.749 19 L CB -1.243 40.838 42.059 0.037 0.000 0.901 19 L HN 0.213 nan 8.230 nan 0.000 0.433 20 A N -0.408 122.437 122.820 0.042 0.000 1.892 20 A HA -0.220 4.100 4.320 -0.001 0.000 0.218 20 A C 2.234 179.839 177.584 0.035 0.000 1.188 20 A CA 1.913 53.980 52.037 0.050 0.000 0.631 20 A CB -0.534 18.492 19.000 0.044 0.000 0.822 20 A HN 0.410 nan 8.150 nan 0.000 0.447 21 K N 0.135 120.537 120.400 0.003 0.000 2.097 21 K HA -0.077 4.242 4.320 -0.001 0.000 0.205 21 K C 1.694 178.249 176.600 -0.074 0.000 1.050 21 K CA 1.195 57.464 56.287 -0.030 0.000 0.938 21 K CB -0.647 31.827 32.500 -0.044 0.000 0.718 21 K HN 0.492 nan 8.250 nan 0.000 0.442 22 N N 1.278 119.916 118.700 -0.104 0.000 2.058 22 N HA -0.101 4.638 4.740 -0.001 0.000 0.191 22 N C 2.092 177.524 175.510 -0.130 0.000 1.037 22 N CA 0.977 53.862 53.050 -0.275 0.000 0.848 22 N CB -0.457 37.746 38.487 -0.472 0.000 1.021 22 N HN 0.102 nan 8.380 nan 0.000 0.422 23 L N 1.248 122.555 121.223 0.141 0.000 2.012 23 L HA -0.253 4.087 4.340 -0.001 0.000 0.210 23 L C 2.724 179.701 176.870 0.179 0.000 1.073 23 L CA 1.506 56.533 54.840 0.311 0.000 0.748 23 L CB -0.634 41.579 42.059 0.257 0.000 0.891 23 L HN 0.273 nan 8.230 nan 0.000 0.431 24 Q N 0.611 120.462 119.800 0.086 0.000 2.112 24 Q HA -0.258 4.081 4.340 -0.001 0.000 0.206 24 Q C 2.096 178.089 176.000 -0.012 0.000 0.987 24 Q CA 1.858 57.691 55.803 0.051 0.000 0.858 24 Q CB -0.055 28.698 28.738 0.025 0.000 0.905 24 Q HN 0.371 nan 8.270 nan 0.000 0.420 25 K N -0.752 119.576 120.400 -0.120 0.000 2.057 25 K HA -0.165 4.155 4.320 -0.001 0.000 0.207 25 K C 1.212 177.559 176.600 -0.421 0.000 1.049 25 K CA 1.661 57.756 56.287 -0.320 0.000 0.931 25 K CB -0.079 32.103 32.500 -0.531 0.000 0.714 25 K HN 0.535 nan 8.250 nan 0.000 0.440 26 H N -0.767 118.297 119.070 -0.010 0.000 2.520 26 H HA 0.265 4.821 4.556 -0.001 0.000 0.284 26 H C -0.387 175.056 175.328 0.192 0.000 1.037 26 H CA -0.192 55.886 56.048 0.050 0.000 1.168 26 H CB 0.296 30.022 29.762 -0.061 0.000 1.497 26 H HN -0.078 nan 8.280 nan 0.000 0.547 27 L N 3.156 124.518 121.223 0.232 0.000 2.322 27 L HA 0.392 4.732 4.340 -0.001 0.000 0.281 27 L C -2.247 174.718 176.870 0.158 0.000 1.014 27 L CA -2.160 52.827 54.840 0.246 0.000 0.815 27 L CB 1.923 44.125 42.059 0.238 0.000 1.247 27 L HN 0.019 nan 8.230 nan 0.000 0.421 28 P HA 0.125 nan 4.420 nan 0.000 0.285 28 P C -0.471 176.900 177.300 0.118 0.000 1.259 28 P CA -0.276 62.890 63.100 0.111 0.000 0.794 28 P CB 1.116 32.873 31.700 0.096 0.000 0.940 29 N N 0.335 119.104 118.700 0.114 0.000 2.727 29 N HA -0.173 4.567 4.740 -0.001 0.000 0.251 29 N C -1.220 174.406 175.510 0.195 0.000 1.040 29 N CA 0.401 53.534 53.050 0.138 0.000 0.712 29 N CB -1.680 36.880 38.487 0.122 0.000 0.912 29 N HN 0.537 nan 8.380 nan 0.000 0.545 30 C N 0.662 120.067 119.300 0.175 0.000 2.417 30 C HA 0.825 5.284 4.460 -0.001 0.000 0.324 30 C C 0.355 175.443 174.990 0.164 0.000 1.240 30 C CA -0.215 58.913 59.018 0.183 0.000 1.632 30 C CB 1.047 28.877 27.740 0.150 0.000 2.241 30 C HN 0.512 nan 8.230 nan 0.000 0.499 31 S N 2.373 118.159 115.700 0.143 0.000 2.638 31 S HA 0.849 5.319 4.470 -0.001 0.000 0.302 31 S C -1.146 173.433 174.600 -0.035 0.000 1.096 31 S CA -0.529 57.719 58.200 0.079 0.000 0.953 31 S CB 1.887 65.175 63.200 0.146 0.000 1.107 31 S HN 0.708 nan 8.310 nan 0.000 0.503 32 V N 2.306 122.211 119.914 -0.015 0.000 2.638 32 V HA 0.557 4.676 4.120 -0.001 0.000 0.306 32 V C -1.045 175.051 176.094 0.004 0.000 1.052 32 V CA -0.521 61.771 62.300 -0.013 0.000 0.885 32 V CB 1.613 33.451 31.823 0.024 0.000 0.999 32 V HN 0.752 nan 8.190 nan 0.000 0.424 33 I N 2.631 123.202 120.570 0.003 0.000 2.436 33 I HA 0.464 4.633 4.170 -0.001 0.000 0.289 33 I C -0.089 176.088 176.117 0.099 0.000 1.010 33 I CA -0.276 61.063 61.300 0.066 0.000 1.098 33 I CB 2.168 40.177 38.000 0.015 0.000 1.266 33 I HN 0.480 nan 8.210 nan 0.000 0.434 34 S N 4.212 120.009 115.700 0.163 0.000 2.442 34 S HA 0.137 4.607 4.470 -0.001 0.000 0.297 34 S C 0.775 175.524 174.600 0.248 0.000 1.131 34 S CA -0.486 57.812 58.200 0.163 0.000 1.092 34 S CB 1.639 64.922 63.200 0.138 0.000 0.998 34 S HN 0.726 nan 8.310 nan 0.000 0.478 35 Q N 2.332 122.229 119.800 0.161 0.000 2.364 35 Q HA -0.170 4.170 4.340 -0.001 0.000 0.209 35 Q C 0.392 176.503 176.000 0.186 0.000 0.977 35 Q CA 1.488 57.360 55.803 0.116 0.000 0.885 35 Q CB 0.064 28.787 28.738 -0.025 0.000 0.941 35 Q HN 0.669 nan 8.270 nan 0.000 0.464 36 D N 0.435 120.984 120.400 0.249 0.000 2.347 36 D HA -0.087 4.553 4.640 -0.001 0.000 0.213 36 D C 0.514 177.019 176.300 0.342 0.000 0.985 36 D CA 0.463 54.682 54.000 0.364 0.000 0.879 36 D CB 0.111 41.164 40.800 0.422 0.000 0.919 36 D HN 0.354 nan 8.370 nan 0.000 0.526 37 D N -0.101 120.410 120.400 0.185 0.000 2.363 37 D HA -0.023 4.617 4.640 -0.001 0.000 0.226 37 D C 0.662 176.759 176.300 -0.338 0.000 1.020 37 D CA 0.240 54.188 54.000 -0.086 0.000 0.892 37 D CB -0.041 40.604 40.800 -0.258 0.000 0.900 37 D HN 0.275 nan 8.370 nan 0.000 0.531 38 F N -0.461 119.525 119.950 0.060 0.000 2.708 38 F HA 0.248 4.774 4.527 -0.000 0.000 0.300 38 F C 0.390 176.197 175.800 0.011 0.000 1.118 38 F CA -0.631 57.373 58.000 0.006 0.000 1.307 38 F CB -0.095 38.858 39.000 -0.079 0.000 0.986 38 F HN -0.263 nan 8.300 nan 0.000 0.522 39 F N 1.596 121.655 119.950 0.180 0.000 2.484 39 F HA 0.202 4.729 4.527 -0.000 0.000 0.360 39 F C 1.142 177.020 175.800 0.131 0.000 1.101 39 F CA -0.388 57.725 58.000 0.188 0.000 1.251 39 F CB 0.542 39.679 39.000 0.228 0.000 1.132 39 F HN -0.150 nan 8.300 nan 0.000 0.570 40 K N 4.668 125.263 120.400 0.325 0.000 2.230 40 K HA 0.133 4.452 4.320 -0.001 0.000 0.253 40 K C -2.181 174.527 176.600 0.181 0.000 1.008 40 K CA -1.343 55.056 56.287 0.188 0.000 0.910 40 K CB -0.120 32.453 32.500 0.122 0.000 0.994 40 K HN 0.313 nan 8.250 nan 0.000 0.495 41 P HA -0.035 nan 4.420 nan 0.000 0.272 41 P C 0.093 177.441 177.300 0.080 0.000 1.230 41 P CA 0.097 63.255 63.100 0.095 0.000 0.788 41 P CB 0.717 32.455 31.700 0.063 0.000 0.949 42 E N 0.934 121.187 120.200 0.089 0.000 2.097 42 E HA -0.215 4.134 4.350 -0.001 0.000 0.196 42 E C 1.775 178.393 176.600 0.031 0.000 1.000 42 E CA 2.069 58.520 56.400 0.084 0.000 0.804 42 E CB -0.223 29.530 29.700 0.087 0.000 0.740 42 E HN 0.535 nan 8.360 nan 0.000 0.454 43 S N -0.293 115.424 115.700 0.029 0.000 2.507 43 S HA -0.111 4.359 4.470 -0.001 0.000 0.235 43 S C 1.371 175.976 174.600 0.009 0.000 0.988 43 S CA 0.897 59.107 58.200 0.017 0.000 0.944 43 S CB -0.025 63.187 63.200 0.019 0.000 0.762 43 S HN 0.283 nan 8.310 nan 0.000 0.526 44 E N -0.001 120.203 120.200 0.007 0.000 2.476 44 E HA 0.237 4.587 4.350 -0.001 0.000 0.199 44 E C -0.273 176.310 176.600 -0.028 0.000 1.021 44 E CA -0.259 56.143 56.400 0.003 0.000 0.907 44 E CB 0.309 30.023 29.700 0.024 0.000 0.974 44 E HN 0.454 nan 8.360 nan 0.000 0.489 45 I N 2.386 122.911 120.570 -0.075 0.000 2.474 45 I HA 0.102 4.271 4.170 -0.001 0.000 0.287 45 I C 0.535 176.590 176.117 -0.103 0.000 1.048 45 I CA 0.149 61.347 61.300 -0.169 0.000 1.383 45 I CB 0.649 38.401 38.000 -0.414 0.000 1.412 45 I HN -0.043 nan 8.210 nan 0.000 0.531 46 E N 3.165 123.314 120.200 -0.085 0.000 2.222 46 E HA 0.447 4.797 4.350 -0.001 0.000 0.272 46 E C -0.278 176.309 176.600 -0.021 0.000 0.982 46 E CA -0.686 55.694 56.400 -0.033 0.000 0.842 46 E CB 1.825 31.522 29.700 -0.005 0.000 1.144 46 E HN 0.631 nan 8.360 nan 0.000 0.397 47 T N -0.518 114.039 114.554 0.005 0.000 2.792 47 T HA 0.270 4.620 4.350 -0.001 0.000 0.280 47 T C -0.267 174.455 174.700 0.036 0.000 0.990 47 T CA -1.157 60.961 62.100 0.031 0.000 0.960 47 T CB 0.961 69.845 68.868 0.027 0.000 0.939 47 T HN 0.434 nan 8.240 nan 0.000 0.439 48 D N 2.834 123.274 120.400 0.067 0.000 2.372 48 D HA 0.160 4.800 4.640 -0.001 0.000 0.243 48 D C 1.247 177.561 176.300 0.023 0.000 1.297 48 D CA -0.620 53.421 54.000 0.069 0.000 0.958 48 D CB 0.662 41.542 40.800 0.134 0.000 1.114 48 D HN 0.612 nan 8.370 nan 0.000 0.496 49 K N -0.596 119.817 120.400 0.022 0.000 2.144 49 K HA -0.177 4.143 4.320 -0.001 0.000 0.209 49 K C 0.911 177.477 176.600 -0.057 0.000 1.047 49 K CA 1.593 57.876 56.287 -0.006 0.000 0.927 49 K CB -0.415 32.091 32.500 0.010 0.000 0.716 49 K HN 0.386 nan 8.250 nan 0.000 0.454 50 N N 0.233 118.871 118.700 -0.103 0.000 2.322 50 N HA 0.048 4.787 4.740 -0.001 0.000 0.216 50 N C 0.132 175.357 175.510 -0.474 0.000 1.144 50 N CA 0.691 53.577 53.050 -0.272 0.000 0.830 50 N CB 1.098 39.402 38.487 -0.306 0.000 1.034 50 N HN 0.355 nan 8.380 nan 0.000 0.484 51 G N 1.256 109.909 108.800 -0.245 0.000 2.333 51 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.296 51 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.296 51 G C -0.478 174.348 174.900 -0.123 0.000 1.059 51 G CA -0.257 44.739 45.100 -0.173 0.000 1.050 51 G HN 0.415 nan 8.290 nan 0.000 0.508 52 F N -0.087 119.897 119.950 0.057 0.000 2.445 52 F HA 0.436 4.962 4.527 -0.001 0.000 0.348 52 F C 1.126 176.929 175.800 0.006 0.000 1.125 52 F CA -1.344 56.715 58.000 0.100 0.000 0.983 52 F CB 1.204 40.250 39.000 0.078 0.000 1.198 52 F HN -0.033 nan 8.300 nan 0.000 0.436 53 L N 4.829 126.218 121.223 0.275 0.000 2.559 53 L HA -0.028 4.312 4.340 -0.001 0.000 0.274 53 L C 0.407 177.273 176.870 -0.007 0.000 1.205 53 L CA -0.121 54.794 54.840 0.126 0.000 0.907 53 L CB 0.267 42.462 42.059 0.226 0.000 1.153 53 L HN 0.503 nan 8.230 nan 0.000 0.490 54 Q N 4.487 124.226 119.800 -0.102 0.000 2.837 54 Q HA 0.030 4.369 4.340 -0.001 0.000 0.235 54 Q C -0.076 175.998 176.000 0.123 0.000 1.348 54 Q CA 0.319 56.101 55.803 -0.035 0.000 0.990 54 Q CB -0.026 28.743 28.738 0.052 0.000 1.570 54 Q HN 0.570 nan 8.270 nan 0.000 0.575 55 Y N -0.374 120.159 120.300 0.389 0.000 2.503 55 Y HA 0.015 4.564 4.550 -0.001 0.000 0.277 55 Y C 0.528 176.776 175.900 0.580 0.000 1.102 55 Y CA 0.176 58.541 58.100 0.442 0.000 1.261 55 Y CB 0.908 39.517 38.460 0.248 0.000 1.096 55 Y HN 0.321 nan 8.280 nan 0.000 0.546 56 D N 0.549 121.379 120.400 0.715 0.000 3.072 56 D HA 0.175 4.815 4.640 -0.001 0.000 0.250 56 D C -0.789 175.692 176.300 0.302 0.000 1.304 56 D CA 0.264 54.557 54.000 0.490 0.000 0.861 56 D CB 0.042 40.883 40.800 0.068 0.000 1.062 56 D HN -0.004 nan 8.370 nan 0.000 0.481 57 V N -3.046 117.053 119.914 0.308 0.000 2.971 57 V HA 0.324 4.444 4.120 -0.001 0.000 0.309 57 V C 1.131 177.271 176.094 0.076 0.000 1.130 57 V CA -1.014 61.368 62.300 0.136 0.000 0.964 57 V CB 1.786 33.703 31.823 0.157 0.000 1.029 57 V HN -0.045 nan 8.190 nan 0.000 0.427 58 L N 0.054 121.271 121.223 -0.010 0.000 2.189 58 L HA -0.120 4.219 4.340 -0.001 0.000 0.214 58 L C 2.274 179.150 176.870 0.010 0.000 1.097 58 L CA 1.560 56.374 54.840 -0.042 0.000 0.764 58 L CB -0.268 41.804 42.059 0.022 0.000 0.900 58 L HN 0.853 nan 8.230 nan 0.000 0.436 59 E N 0.039 120.271 120.200 0.054 0.000 2.409 59 E HA -0.104 4.246 4.350 -0.001 0.000 0.198 59 E C 1.794 178.434 176.600 0.067 0.000 1.024 59 E CA 0.879 57.315 56.400 0.060 0.000 0.861 59 E CB -0.132 29.606 29.700 0.063 0.000 0.788 59 E HN 0.404 nan 8.360 nan 0.000 0.521 60 A N -0.123 122.759 122.820 0.103 0.000 2.307 60 A HA 0.287 4.607 4.320 -0.001 0.000 0.218 60 A C 0.084 177.777 177.584 0.181 0.000 1.228 60 A CA 0.024 52.158 52.037 0.161 0.000 0.857 60 A CB -0.018 19.153 19.000 0.285 0.000 0.897 60 A HN 0.098 nan 8.150 nan 0.000 0.495 61 L N -0.117 121.126 121.223 0.033 0.000 2.388 61 L HA 0.406 4.745 4.340 -0.001 0.000 0.264 61 L C -0.212 176.654 176.870 -0.006 0.000 0.998 61 L CA -0.728 54.084 54.840 -0.047 0.000 0.817 61 L CB 1.668 43.579 42.059 -0.246 0.000 1.338 61 L HN 0.066 nan 8.230 nan 0.000 0.414 69 A N 1.837 124.692 122.820 0.059 0.000 1.968 69 A HA 0.275 4.595 4.320 -0.001 0.000 0.217 69 A C 1.790 179.445 177.584 0.118 0.000 1.169 69 A CA 1.277 53.389 52.037 0.125 0.000 0.638 69 A CB -0.647 18.481 19.000 0.213 0.000 0.812 69 A HN 0.607 nan 8.150 nan 0.000 0.446 70 I N -0.668 119.923 120.570 0.036 0.000 2.286 70 I HA -0.157 4.013 4.170 -0.001 0.000 0.245 70 I C 2.539 178.740 176.117 0.139 0.000 1.104 70 I CA 1.170 62.505 61.300 0.058 0.000 1.397 70 I CB -0.279 37.679 38.000 -0.070 0.000 1.072 70 I HN 0.197 nan 8.210 nan 0.000 0.417 71 S N 0.015 115.759 115.700 0.072 0.000 2.382 71 S HA -0.180 4.290 4.470 -0.001 0.000 0.228 71 S C 2.185 176.833 174.600 0.082 0.000 1.027 71 S CA 1.158 59.395 58.200 0.061 0.000 0.991 71 S CB -0.356 62.860 63.200 0.028 0.000 0.823 71 S HN 0.475 nan 8.310 nan 0.000 0.469 72 C N 0.080 119.442 119.300 0.104 0.000 2.432 72 C HA -0.026 4.434 4.460 -0.001 0.000 0.277 72 C C 1.624 176.677 174.990 0.104 0.000 1.249 72 C CA -0.451 58.624 59.018 0.096 0.000 1.725 72 C CB -0.993 26.815 27.740 0.114 0.000 2.028 72 C HN 0.765 nan 8.230 nan 0.000 0.477 76 S N 0.707 116.263 115.700 -0.240 0.000 2.489 76 S HA 0.336 4.806 4.470 -0.001 0.000 0.228 76 S C 2.008 176.376 174.600 -0.388 0.000 0.995 76 S CA 0.521 58.616 58.200 -0.174 0.000 0.934 76 S CB 0.113 63.259 63.200 -0.091 0.000 0.771 76 S HN 0.555 nan 8.310 nan 0.000 0.522 77 A N 2.727 125.181 122.820 -0.610 0.000 1.968 77 A HA 0.071 4.391 4.320 -0.001 0.000 0.217 77 A C 2.113 179.389 177.584 -0.512 0.000 1.169 77 A CA 0.600 52.222 52.037 -0.691 0.000 0.638 77 A CB -0.529 17.796 19.000 -1.124 0.000 0.812 77 A HN 0.590 nan 8.150 nan 0.000 0.446 78 R N 0.016 120.130 120.500 -0.643 0.000 2.362 78 R HA 0.039 4.379 4.340 -0.001 0.000 0.204 78 R C -0.414 175.555 176.300 -0.553 0.000 1.088 78 R CA 0.392 56.151 56.100 -0.570 0.000 1.121 78 R CB -0.383 29.584 30.300 -0.556 0.000 0.954 78 R HN 0.617 nan 8.270 nan 0.000 0.478 93 P HA 0.358 nan 4.420 nan 0.000 0.267 93 P C -1.051 176.561 177.300 0.519 0.000 1.205 93 P CA 0.314 63.592 63.100 0.296 0.000 0.765 93 P CB 0.419 32.169 31.700 0.083 0.000 0.828 94 I N 3.676 124.548 120.570 0.503 0.000 2.465 94 I HA 0.377 4.546 4.170 -0.001 0.000 0.291 94 I C -0.557 175.644 176.117 0.140 0.000 1.014 94 I CA -0.973 60.546 61.300 0.366 0.000 1.093 94 I CB 1.867 40.028 38.000 0.269 0.000 1.267 94 I HN 0.138 nan 8.210 nan 0.000 0.431 95 L N 8.044 129.154 121.223 -0.189 0.000 2.349 95 L HA 0.599 4.939 4.340 -0.001 0.000 0.278 95 L C -0.954 175.804 176.870 -0.187 0.000 0.996 95 L CA -0.113 54.391 54.840 -0.561 0.000 0.825 95 L CB 1.344 42.559 42.059 -1.406 0.000 1.243 95 L HN 0.401 nan 8.230 nan 0.000 0.412 96 I N 6.464 126.974 120.570 -0.099 0.000 2.321 96 I HA 0.364 4.534 4.170 -0.001 0.000 0.291 96 I C -0.545 175.584 176.117 0.019 0.000 0.998 96 I CA -0.355 60.964 61.300 0.031 0.000 1.227 96 I CB 1.284 39.326 38.000 0.069 0.000 1.368 96 I HN 0.505 nan 8.210 nan 0.000 0.466 97 I N 6.569 127.203 120.570 0.107 0.000 2.330 97 I HA 0.192 4.361 4.170 -0.001 0.000 0.286 97 I C -0.190 175.993 176.117 0.111 0.000 1.025 97 I CA -0.545 60.827 61.300 0.119 0.000 1.197 97 I CB 1.078 39.227 38.000 0.250 0.000 1.358 97 I HN 0.574 nan 8.210 nan 0.000 0.467 98 E N 5.663 125.903 120.200 0.068 0.000 2.191 98 E HA 0.886 5.236 4.350 -0.001 0.000 0.274 98 E C -0.377 176.247 176.600 0.039 0.000 0.948 98 E CA -0.765 55.661 56.400 0.044 0.000 0.802 98 E CB 2.059 31.790 29.700 0.052 0.000 1.137 98 E HN 0.657 nan 8.360 nan 0.000 0.397 99 G N 1.593 110.393 108.800 0.001 0.000 2.596 99 G HA2 0.286 4.246 3.960 -0.001 0.000 0.296 99 G HA3 0.286 4.246 3.960 -0.001 0.000 0.296 99 G C -0.496 174.393 174.900 -0.018 0.000 1.513 99 G CA -0.591 44.519 45.100 0.017 0.000 0.851 99 G HN 0.673 nan 8.290 nan 0.000 0.548 100 F N 0.091 119.979 119.950 -0.104 0.000 2.748 100 F HA 0.571 5.098 4.527 -0.000 0.000 0.299 100 F C 0.358 175.982 175.800 -0.293 0.000 1.154 100 F CA -0.011 57.921 58.000 -0.113 0.000 1.446 100 F CB 0.318 39.299 39.000 -0.032 0.000 1.112 100 F HN 0.203 nan 8.300 nan 0.000 0.584 101 L N 1.647 122.226 121.223 -1.074 0.000 2.457 101 L HA 0.397 4.736 4.340 -0.001 0.000 0.259 101 L C -0.415 176.092 176.870 -0.605 0.000 1.377 101 L CA -0.177 53.905 54.840 -1.263 0.000 0.887 101 L CB 1.199 42.352 42.059 -1.511 0.000 1.085 101 L HN 0.230 nan 8.230 nan 0.000 0.509 102 L N 0.533 121.583 121.223 -0.289 0.000 2.586 102 L HA 0.229 4.568 4.340 -0.001 0.000 0.204 102 L C 0.897 177.990 176.870 0.371 0.000 1.053 102 L CA 0.289 55.107 54.840 -0.036 0.000 0.856 102 L CB -0.086 41.857 42.059 -0.194 0.000 1.192 102 L HN 0.273 nan 8.230 nan 0.000 0.484 103 F N 1.560 121.838 119.950 0.547 0.000 2.816 103 F HA 0.005 4.531 4.527 -0.000 0.000 0.302 103 F C 1.649 177.737 175.800 0.481 0.000 1.178 103 F CA -0.028 58.309 58.000 0.562 0.000 1.421 103 F CB -0.942 38.243 39.000 0.309 0.000 1.114 103 F HN 0.329 nan 8.300 nan 0.000 0.573 104 N N -1.297 117.774 118.700 0.619 0.000 2.177 104 N HA -0.052 4.688 4.740 -0.001 0.000 0.218 104 N C -0.559 175.157 175.510 0.343 0.000 1.182 104 N CA -0.183 53.127 53.050 0.434 0.000 0.882 104 N CB -0.449 38.326 38.487 0.479 0.000 1.052 104 N HN 0.224 nan 8.380 nan 0.000 0.519 105 Y N 2.515 122.952 120.300 0.228 0.000 2.417 105 Y HA 0.364 4.914 4.550 -0.000 0.000 0.336 105 Y C 1.063 177.050 175.900 0.145 0.000 0.961 105 Y CA -0.920 57.251 58.100 0.118 0.000 1.215 105 Y CB 1.026 39.515 38.460 0.048 0.000 1.120 105 Y HN -0.252 nan 8.280 nan 0.000 0.499 106 K N 4.570 124.890 120.400 -0.133 0.000 2.074 106 K HA -0.123 4.197 4.320 -0.001 0.000 0.209 106 K C -0.883 175.605 176.600 -0.188 0.000 1.048 106 K CA 1.467 57.692 56.287 -0.104 0.000 0.926 106 K CB -1.420 31.003 32.500 -0.128 0.000 0.713 106 K HN 0.551 nan 8.250 nan 0.000 0.444 107 P HA -0.101 nan 4.420 nan 0.000 0.218 107 P C 1.300 178.477 177.300 -0.205 0.000 1.146 107 P CA 1.017 63.958 63.100 -0.264 0.000 0.813 107 P CB 0.023 31.553 31.700 -0.282 0.000 0.778 108 L N -1.444 119.682 121.223 -0.162 0.000 2.375 108 L HA -0.041 4.299 4.340 -0.001 0.000 0.215 108 L C 1.773 178.185 176.870 -0.764 0.000 1.108 108 L CA 0.664 55.212 54.840 -0.486 0.000 0.830 108 L CB -0.734 41.065 42.059 -0.434 0.000 0.959 108 L HN -0.111 nan 8.230 nan 0.000 0.457 109 D N 0.145 120.315 120.400 -0.383 0.000 2.157 109 D HA -0.222 4.418 4.640 -0.001 0.000 0.191 109 D C 1.878 177.777 176.300 -0.668 0.000 1.004 109 D CA 2.151 55.793 54.000 -0.597 0.000 0.854 109 D CB -0.440 40.226 40.800 -0.222 0.000 0.936 109 D HN 0.337 nan 8.370 nan 0.000 0.446 110 T N -2.141 112.152 114.554 -0.435 0.000 3.324 110 T HA 0.261 4.611 4.350 -0.001 0.000 0.250 110 T C 1.567 176.058 174.700 -0.348 0.000 1.059 110 T CA -0.074 61.827 62.100 -0.333 0.000 0.951 110 T CB -0.320 68.421 68.868 -0.212 0.000 1.030 110 T HN 0.160 nan 8.240 nan 0.000 0.576 111 I N -1.874 118.390 120.570 -0.510 0.000 4.433 111 I HA 0.304 4.474 4.170 -0.001 0.000 0.322 111 I C 0.193 176.071 176.117 -0.399 0.000 1.284 111 I CA -0.865 60.156 61.300 -0.465 0.000 1.269 111 I CB 0.443 38.101 38.000 -0.569 0.000 1.219 111 I HN 0.278 nan 8.210 nan 0.000 0.436 112 W N 3.126 124.227 121.300 -0.332 0.000 2.295 112 W HA 0.012 4.672 4.660 -0.001 0.000 0.335 112 W C 1.330 177.623 176.519 -0.377 0.000 1.351 112 W CA -0.337 56.805 57.345 -0.339 0.000 1.273 112 W CB 0.231 29.419 29.460 -0.452 0.000 1.214 112 W HN 0.030 nan 8.180 nan 0.000 0.563 113 N N 1.384 119.998 118.700 -0.142 0.000 2.414 113 N HA 0.079 4.819 4.740 -0.001 0.000 0.177 113 N C -0.013 175.293 175.510 -0.340 0.000 1.062 113 N CA 0.479 53.266 53.050 -0.440 0.000 0.890 113 N CB 0.372 38.189 38.487 -1.116 0.000 1.070 113 N HN 0.297 nan 8.380 nan 0.000 0.454 114 R N -0.360 120.014 120.500 -0.209 0.000 2.566 114 R HA 0.378 4.718 4.340 -0.001 0.000 0.271 114 R C -1.753 174.392 176.300 -0.257 0.000 1.071 114 R CA -0.282 55.710 56.100 -0.179 0.000 0.915 114 R CB 1.488 31.801 30.300 0.022 0.000 1.228 114 R HN -0.213 nan 8.270 nan 0.000 0.449 115 S N 2.619 118.032 115.700 -0.477 0.000 2.532 115 S HA 0.609 5.078 4.470 -0.001 0.000 0.299 115 S C -1.568 172.666 174.600 -0.610 0.000 1.105 115 S CA -0.598 57.287 58.200 -0.525 0.000 1.018 115 S CB 0.893 63.667 63.200 -0.709 0.000 1.021 115 S HN 0.427 nan 8.310 nan 0.000 0.483 116 Y N 1.095 121.412 120.300 0.029 0.000 2.499 116 Y HA 0.664 5.214 4.550 -0.001 0.000 0.347 116 Y C -0.811 175.204 175.900 0.191 0.000 0.987 116 Y CA -1.047 57.082 58.100 0.048 0.000 1.044 116 Y CB 1.560 40.057 38.460 0.062 0.000 1.245 116 Y HN 0.684 nan 8.280 nan 0.000 0.461 117 F N 3.821 123.816 119.950 0.076 0.000 2.659 117 F HA 0.527 5.053 4.527 -0.000 0.000 0.342 117 F C -1.532 174.366 175.800 0.164 0.000 1.168 117 F CA -0.806 57.252 58.000 0.096 0.000 1.003 117 F CB 0.663 39.590 39.000 -0.121 0.000 1.267 117 F HN 0.347 nan 8.300 nan 0.000 0.463 118 L N 5.077 126.241 121.223 -0.098 0.000 2.380 118 L HA 0.400 4.740 4.340 -0.001 0.000 0.273 118 L C 0.178 177.069 176.870 0.036 0.000 1.138 118 L CA 0.136 54.983 54.840 0.011 0.000 0.832 118 L CB 1.103 43.137 42.059 -0.042 0.000 1.124 118 L HN 0.556 nan 8.230 nan 0.000 0.454 119 T N 3.982 118.669 114.554 0.222 0.000 2.841 119 T HA 0.652 5.001 4.350 -0.001 0.000 0.283 119 T C -0.877 173.933 174.700 0.183 0.000 1.000 119 T CA -0.334 61.938 62.100 0.287 0.000 0.977 119 T CB 1.867 70.975 68.868 0.400 0.000 0.979 119 T HN 0.252 nan 8.240 nan 0.000 0.446 120 I N 3.965 124.637 120.570 0.170 0.000 2.769 120 I HA 0.547 4.717 4.170 -0.001 0.000 0.298 120 I C -2.553 173.688 176.117 0.205 0.000 1.128 120 I CA -2.396 58.987 61.300 0.139 0.000 1.031 120 I CB 2.202 40.250 38.000 0.080 0.000 1.235 120 I HN 0.395 nan 8.210 nan 0.000 0.423 121 P HA 0.120 nan 4.420 nan 0.000 0.272 121 P C -0.019 177.329 177.300 0.080 0.000 1.223 121 P CA 0.109 63.308 63.100 0.165 0.000 0.784 121 P CB 0.296 32.053 31.700 0.096 0.000 0.923 122 Y N 2.446 122.678 120.300 -0.113 0.000 2.102 122 Y HA -0.336 4.214 4.550 -0.001 0.000 0.280 122 Y C 1.702 177.385 175.900 -0.361 0.000 1.178 122 Y CA 2.136 59.870 58.100 -0.609 0.000 1.146 122 Y CB -0.389 37.657 38.460 -0.691 0.000 0.968 122 Y HN 0.377 nan 8.280 nan 0.000 0.504 123 E N -0.027 119.984 120.200 -0.314 0.000 2.106 123 E HA -0.165 4.185 4.350 -0.001 0.000 0.192 123 E C 2.028 178.438 176.600 -0.318 0.000 0.984 123 E CA 1.343 57.533 56.400 -0.350 0.000 0.806 123 E CB -0.316 29.326 29.700 -0.098 0.000 0.750 123 E HN 0.486 nan 8.360 nan 0.000 0.458 124 E N 0.314 120.396 120.200 -0.196 0.000 2.107 124 E HA -0.111 4.238 4.350 -0.001 0.000 0.191 124 E C 1.892 178.388 176.600 -0.174 0.000 0.982 124 E CA 0.790 57.105 56.400 -0.142 0.000 0.809 124 E CB -0.609 29.057 29.700 -0.056 0.000 0.756 124 E HN 0.324 nan 8.360 nan 0.000 0.459 125 C N 0.564 119.755 119.300 -0.180 0.000 2.436 125 C HA -0.032 4.428 4.460 -0.001 0.000 0.277 125 C C 2.644 177.424 174.990 -0.351 0.000 1.241 125 C CA 1.566 60.515 59.018 -0.115 0.000 1.721 125 C CB -0.923 26.891 27.740 0.124 0.000 2.043 125 C HN 0.497 nan 8.230 nan 0.000 0.472 126 K N 0.128 120.067 120.400 -0.769 0.000 2.063 126 K HA -0.194 4.126 4.320 -0.001 0.000 0.208 126 K C 2.558 178.741 176.600 -0.695 0.000 1.048 126 K CA 1.495 56.977 56.287 -1.342 0.000 0.928 126 K CB -0.403 31.213 32.500 -1.473 0.000 0.713 126 K HN 0.539 nan 8.250 nan 0.000 0.442 127 R N 0.563 120.795 120.500 -0.447 0.000 2.062 127 R HA -0.102 4.237 4.340 -0.001 0.000 0.231 127 R C 2.320 178.503 176.300 -0.195 0.000 1.136 127 R CA 1.516 57.454 56.100 -0.269 0.000 0.948 127 R CB -0.070 30.112 30.300 -0.198 0.000 0.845 127 R HN 0.168 nan 8.270 nan 0.000 0.430 128 R N -0.021 120.381 120.500 -0.165 0.000 2.094 128 R HA -0.201 4.139 4.340 -0.001 0.000 0.239 128 R C 2.451 178.706 176.300 -0.074 0.000 1.137 128 R CA 1.960 58.001 56.100 -0.097 0.000 0.943 128 R CB -0.514 29.747 30.300 -0.065 0.000 0.850 128 R HN 0.142 nan 8.270 nan 0.000 0.433 129 R N 1.354 121.803 120.500 -0.085 0.000 2.133 129 R HA -0.155 4.184 4.340 -0.001 0.000 0.247 129 R C 2.089 178.408 176.300 0.032 0.000 1.151 129 R CA 2.215 58.325 56.100 0.016 0.000 0.971 129 R CB -0.340 29.910 30.300 -0.083 0.000 0.866 129 R HN 0.337 nan 8.270 nan 0.000 0.447 130 S N -1.737 113.911 115.700 -0.087 0.000 2.561 130 S HA -0.069 4.400 4.470 -0.001 0.000 0.225 130 S C 1.606 176.180 174.600 -0.044 0.000 0.977 130 S CA 0.794 58.957 58.200 -0.062 0.000 0.926 130 S CB -0.201 62.929 63.200 -0.117 0.000 0.769 130 S HN 0.560 nan 8.310 nan 0.000 0.533 131 T N -1.160 113.363 114.554 -0.052 0.000 3.081 131 T HA 0.246 4.595 4.350 -0.001 0.000 0.250 131 T C 0.579 175.233 174.700 -0.077 0.000 1.100 131 T CA -0.395 61.669 62.100 -0.061 0.000 1.038 131 T CB -0.200 68.629 68.868 -0.066 0.000 0.962 131 T HN 0.376 nan 8.240 nan 0.000 0.516 132 R N 0.994 121.448 120.500 -0.077 0.000 2.338 132 R HA 0.564 4.904 4.340 -0.001 0.000 0.317 132 R C -1.471 174.708 176.300 -0.201 0.000 0.968 132 R CA -0.598 55.380 56.100 -0.202 0.000 0.849 132 R CB 1.442 31.550 30.300 -0.320 0.000 1.128 132 R HN 0.098 nan 8.270 nan 0.000 0.448 133 V N 6.541 126.315 119.914 -0.232 0.000 2.320 133 V HA 0.216 4.336 4.120 -0.001 0.000 0.265 133 V C -0.424 175.529 176.094 -0.236 0.000 1.048 133 V CA -0.444 61.771 62.300 -0.141 0.000 0.865 133 V CB -0.067 31.695 31.823 -0.102 0.000 1.043 133 V HN 0.658 nan 8.190 nan 0.000 0.474 134 Y N 2.709 122.936 120.300 -0.121 0.000 2.282 134 Y HA 0.561 5.110 4.550 -0.001 0.000 0.335 134 Y C 0.603 176.394 175.900 -0.181 0.000 1.335 134 Y CA -0.563 57.433 58.100 -0.172 0.000 1.529 134 Y CB 0.571 38.893 38.460 -0.230 0.000 1.429 134 Y HN 0.521 nan 8.280 nan 0.000 0.563 135 Q N 2.155 121.921 119.800 -0.057 0.000 2.309 135 Q HA 0.374 4.714 4.340 -0.001 0.000 0.254 135 Q C -3.010 172.886 176.000 -0.173 0.000 0.938 135 Q CA -2.039 53.703 55.803 -0.101 0.000 0.789 135 Q CB 1.156 29.843 28.738 -0.084 0.000 1.313 135 Q HN 0.349 nan 8.270 nan 0.000 0.438 136 P HA 0.306 nan 4.420 nan 0.000 0.271 136 P C -2.512 174.687 177.300 -0.169 0.000 1.218 136 P CA -1.118 61.905 63.100 -0.129 0.000 0.780 136 P CB 0.231 31.884 31.700 -0.079 0.000 0.901 137 P HA 0.049 nan 4.420 nan 0.000 0.268 137 P C -0.461 176.742 177.300 -0.161 0.000 1.208 137 P CA 0.253 63.308 63.100 -0.074 0.000 0.777 137 P CB 0.180 31.856 31.700 -0.040 0.000 0.875 138 D N 0.511 120.851 120.400 -0.100 0.000 2.412 138 D HA 0.057 4.697 4.640 -0.001 0.000 0.257 138 D C 0.643 176.919 176.300 -0.039 0.000 1.217 138 D CA 0.511 54.436 54.000 -0.124 0.000 0.897 138 D CB 0.032 40.883 40.800 0.085 0.000 1.132 138 D HN 0.259 nan 8.370 nan 0.000 0.493 139 S N 2.754 118.407 115.700 -0.078 0.000 2.606 139 S HA 0.344 4.814 4.470 -0.001 0.000 0.257 139 S C -2.428 172.301 174.600 0.215 0.000 1.327 139 S CA -1.259 56.996 58.200 0.091 0.000 0.984 139 S CB 0.490 63.797 63.200 0.178 0.000 0.941 139 S HN 0.100 nan 8.310 nan 0.000 0.576 140 P HA 0.285 nan 4.420 nan 0.000 0.266 140 P C 0.725 178.205 177.300 0.300 0.000 1.215 140 P CA 1.213 64.432 63.100 0.198 0.000 0.763 140 P CB 0.131 31.915 31.700 0.140 0.000 0.806 141 G N 2.631 111.592 108.800 0.268 0.000 2.198 141 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.260 141 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.260 141 G C 0.617 175.676 174.900 0.266 0.000 1.025 141 G CA 0.172 45.443 45.100 0.285 0.000 0.769 141 G HN 0.513 nan 8.290 nan 0.000 0.507 142 Y N -0.376 119.983 120.300 0.098 0.000 2.286 142 Y HA 0.222 4.772 4.550 -0.000 0.000 0.293 142 Y C 2.295 178.122 175.900 -0.122 0.000 1.124 142 Y CA 1.735 59.748 58.100 -0.146 0.000 1.178 142 Y CB -0.380 38.076 38.460 -0.007 0.000 1.010 142 Y HN 0.330 nan 8.280 nan 0.000 0.536 143 F N 1.190 121.095 119.950 -0.075 0.000 2.069 143 F HA -0.239 4.288 4.527 -0.001 0.000 0.298 143 F C 2.070 177.857 175.800 -0.022 0.000 1.113 143 F CA 2.397 60.350 58.000 -0.079 0.000 1.214 143 F CB -0.465 38.532 39.000 -0.005 0.000 0.978 143 F HN 0.060 nan 8.300 nan 0.000 0.474 144 D N -0.493 119.942 120.400 0.059 0.000 2.194 144 D HA -0.045 4.595 4.640 -0.001 0.000 0.204 144 D C 2.368 178.634 176.300 -0.058 0.000 0.964 144 D CA 1.315 55.347 54.000 0.053 0.000 0.846 144 D CB -0.666 40.249 40.800 0.192 0.000 0.962 144 D HN 0.469 nan 8.370 nan 0.000 0.490 145 G N -0.913 107.775 108.800 -0.186 0.000 2.464 145 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.217 145 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.217 145 G C 1.379 175.969 174.900 -0.517 0.000 1.138 145 G CA 0.722 45.635 45.100 -0.311 0.000 0.793 145 G HN 0.311 nan 8.290 nan 0.000 0.539 146 H N -1.972 116.597 119.070 -0.835 0.000 2.276 146 H HA 0.199 4.754 4.556 -0.000 0.000 0.199 146 H C 2.264 177.291 175.328 -0.503 0.000 0.867 146 H CA 0.588 56.225 56.048 -0.685 0.000 0.948 146 H CB 0.104 29.269 29.762 -0.995 0.000 1.251 146 H HN -0.048 nan 8.280 nan 0.000 0.388 147 V N 0.851 120.365 119.914 -0.666 0.000 2.233 147 V HA -0.272 3.848 4.120 -0.001 0.000 0.247 147 V C 2.337 178.204 176.094 -0.378 0.000 1.050 147 V CA 2.221 64.222 62.300 -0.499 0.000 1.010 147 V CB -0.827 30.759 31.823 -0.396 0.000 0.637 147 V HN 0.563 nan 8.190 nan 0.000 0.444 148 W N 1.331 122.217 121.300 -0.691 0.000 2.381 148 W HA -0.020 4.639 4.660 -0.001 0.000 0.301 148 W C -1.125 175.313 176.519 -0.134 0.000 1.205 148 W CA 0.827 57.938 57.345 -0.390 0.000 1.285 148 W CB -1.031 28.191 29.460 -0.397 0.000 1.133 148 W HN 0.295 nan 8.180 nan 0.000 0.521 152 L N 1.828 122.669 121.223 -0.638 0.000 2.127 152 L HA -0.173 4.166 4.340 -0.001 0.000 0.211 152 L C 2.371 179.026 176.870 -0.359 0.000 1.089 152 L CA 2.262 56.756 54.840 -0.577 0.000 0.757 152 L CB -0.381 41.451 42.059 -0.379 0.000 0.899 152 L HN 0.282 nan 8.230 nan 0.000 0.434 153 K N -0.493 119.769 120.400 -0.230 0.000 2.097 153 K HA -0.246 4.074 4.320 -0.001 0.000 0.205 153 K C 2.324 178.879 176.600 -0.076 0.000 1.050 153 K CA 1.307 57.521 56.287 -0.123 0.000 0.938 153 K CB -0.212 32.245 32.500 -0.072 0.000 0.718 153 K HN 0.145 nan 8.250 nan 0.000 0.442 154 Y N 1.472 121.634 120.300 -0.229 0.000 2.163 154 Y HA -0.106 4.444 4.550 -0.000 0.000 0.288 154 Y C 1.975 177.746 175.900 -0.215 0.000 1.136 154 Y CA 1.276 59.274 58.100 -0.169 0.000 1.147 154 Y CB -0.151 38.246 38.460 -0.106 0.000 0.987 154 Y HN -0.023 nan 8.280 nan 0.000 0.509 155 R N 0.715 120.894 120.500 -0.536 0.000 2.103 155 R HA -0.220 4.119 4.340 -0.001 0.000 0.242 155 R C 2.330 178.385 176.300 -0.407 0.000 1.142 155 R CA 1.779 57.518 56.100 -0.602 0.000 0.960 155 R CB -0.981 28.938 30.300 -0.636 0.000 0.858 155 R HN 0.581 nan 8.270 nan 0.000 0.439 156 Q N 0.452 120.074 119.800 -0.297 0.000 2.046 156 Q HA -0.080 4.259 4.340 -0.001 0.000 0.200 156 Q C 0.143 176.044 176.000 -0.165 0.000 0.975 156 Q CA 0.990 56.671 55.803 -0.203 0.000 0.836 156 Q CB 0.220 28.867 28.738 -0.152 0.000 0.896 156 Q HN 0.432 nan 8.270 nan 0.000 0.428 160 D N 0.965 121.271 120.400 -0.156 0.000 2.277 160 D HA 0.065 4.704 4.640 -0.001 0.000 0.209 160 D C 0.828 177.024 176.300 -0.172 0.000 0.970 160 D CA 0.131 54.056 54.000 -0.124 0.000 0.874 160 D CB 0.731 41.487 40.800 -0.073 0.000 0.982 160 D HN 0.233 nan 8.370 nan 0.000 0.504 161 I N 2.567 122.960 120.570 -0.295 0.000 3.163 161 I HA -0.203 3.966 4.170 -0.001 0.000 0.332 161 I C 1.885 177.773 176.117 -0.382 0.000 1.205 161 I CA 0.787 61.760 61.300 -0.544 0.000 1.473 161 I CB 0.496 37.941 38.000 -0.926 0.000 1.300 161 I HN 0.116 nan 8.210 nan 0.000 0.532 162 T N 2.283 116.704 114.554 -0.222 0.000 3.015 162 T HA 0.037 4.386 4.350 -0.001 0.000 0.250 162 T C 0.246 174.956 174.700 0.017 0.000 1.057 162 T CA -0.555 61.522 62.100 -0.038 0.000 1.066 162 T CB -0.021 68.905 68.868 0.097 0.000 0.959 162 T HN 0.698 nan 8.240 nan 0.000 0.488 163 W N 1.349 122.604 121.300 -0.076 0.000 2.169 163 W HA 0.702 5.362 4.660 -0.001 0.000 0.447 163 W C -0.006 176.427 176.519 -0.143 0.000 1.829 163 W CA -1.258 56.029 57.345 -0.096 0.000 2.025 163 W CB 0.433 29.843 29.460 -0.084 0.000 1.542 163 W HN -0.007 nan 8.180 nan 0.000 0.727 164 E N 0.834 121.082 120.200 0.080 0.000 2.174 164 E HA 0.390 4.739 4.350 -0.001 0.000 0.282 164 E C -1.531 174.948 176.600 -0.202 0.000 0.992 164 E CA -0.623 55.717 56.400 -0.101 0.000 0.803 164 E CB 1.375 31.055 29.700 -0.033 0.000 1.090 164 E HN 0.402 nan 8.360 nan 0.000 0.396 165 V N 5.054 124.733 119.914 -0.392 0.000 2.495 165 V HA 0.215 4.335 4.120 -0.001 0.000 0.298 165 V C -0.201 175.632 176.094 -0.436 0.000 1.031 165 V CA -0.855 61.107 62.300 -0.563 0.000 0.871 165 V CB 1.846 33.150 31.823 -0.864 0.000 0.988 165 V HN 0.515 nan 8.190 nan 0.000 0.432 166 V N 5.944 125.633 119.914 -0.376 0.000 2.368 166 V HA 0.292 4.412 4.120 -0.001 0.000 0.266 166 V C -0.500 175.570 176.094 -0.041 0.000 1.045 166 V CA -0.484 61.745 62.300 -0.119 0.000 0.899 166 V CB 0.266 32.071 31.823 -0.031 0.000 1.006 166 V HN 0.688 nan 8.190 nan 0.000 0.470 167 Y N 5.431 125.806 120.300 0.125 0.000 2.377 167 Y HA 0.474 5.024 4.550 -0.001 0.000 0.330 167 Y C 0.377 176.398 175.900 0.202 0.000 1.108 167 Y CA -0.152 58.066 58.100 0.196 0.000 1.308 167 Y CB 0.674 39.212 38.460 0.131 0.000 1.216 167 Y HN 0.420 nan 8.280 nan 0.000 0.518 168 L N 2.978 124.408 121.223 0.345 0.000 2.342 168 L HA 0.368 4.708 4.340 -0.001 0.000 0.271 168 L C -0.495 176.504 176.870 0.214 0.000 1.008 168 L CA -1.082 53.899 54.840 0.235 0.000 0.818 168 L CB 1.557 43.719 42.059 0.172 0.000 1.296 168 L HN 0.505 nan 8.230 nan 0.000 0.427 169 D N 1.313 121.806 120.400 0.155 0.000 2.380 169 D HA 0.159 4.799 4.640 -0.001 0.000 0.230 169 D C 0.918 177.277 176.300 0.100 0.000 1.154 169 D CA -0.087 53.991 54.000 0.130 0.000 0.859 169 D CB 1.865 42.727 40.800 0.103 0.000 1.045 169 D HN 0.701 nan 8.370 nan 0.000 0.495 170 G N 2.247 111.106 108.800 0.098 0.000 2.776 170 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.209 170 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.209 170 G C 1.368 176.299 174.900 0.052 0.000 1.145 170 G CA 1.002 46.142 45.100 0.066 0.000 0.791 170 G HN 0.556 nan 8.290 nan 0.000 0.530 171 T N -2.125 112.464 114.554 0.057 0.000 3.067 171 T HA 0.233 4.583 4.350 -0.001 0.000 0.257 171 T C 1.284 176.006 174.700 0.037 0.000 1.105 171 T CA -0.018 62.107 62.100 0.042 0.000 1.104 171 T CB 0.251 69.147 68.868 0.046 0.000 0.925 171 T HN 0.134 nan 8.240 nan 0.000 0.498 172 K N 1.766 122.194 120.400 0.046 0.000 2.159 172 K HA 0.252 4.571 4.320 -0.001 0.000 0.242 172 K C 0.585 177.206 176.600 0.035 0.000 1.043 172 K CA -0.151 56.162 56.287 0.042 0.000 0.856 172 K CB 0.167 32.697 32.500 0.051 0.000 1.072 172 K HN 0.272 nan 8.250 nan 0.000 0.514 173 S N 0.208 115.929 115.700 0.035 0.000 2.568 173 S HA -0.071 4.399 4.470 -0.001 0.000 0.282 173 S C 1.178 175.801 174.600 0.039 0.000 1.338 173 S CA 0.004 58.223 58.200 0.031 0.000 1.045 173 S CB 0.920 64.139 63.200 0.032 0.000 0.873 173 S HN 0.651 nan 8.310 nan 0.000 0.516 174 E N 1.914 122.132 120.200 0.030 0.000 2.106 174 E HA -0.185 4.164 4.350 -0.001 0.000 0.192 174 E C 1.673 178.310 176.600 0.063 0.000 0.984 174 E CA 1.579 57.998 56.400 0.032 0.000 0.806 174 E CB -0.084 29.619 29.700 0.005 0.000 0.750 174 E HN 0.923 nan 8.360 nan 0.000 0.458 175 E N -0.095 120.144 120.200 0.065 0.000 2.170 175 E HA -0.128 4.222 4.350 -0.001 0.000 0.191 175 E C 1.471 178.164 176.600 0.155 0.000 0.981 175 E CA 1.091 57.566 56.400 0.125 0.000 0.830 175 E CB -0.071 29.676 29.700 0.078 0.000 0.775 175 E HN 0.117 nan 8.360 nan 0.000 0.470 176 D N 1.065 121.518 120.400 0.088 0.000 2.117 176 D HA -0.093 4.547 4.640 -0.001 0.000 0.197 176 D C 1.919 178.254 176.300 0.058 0.000 0.987 176 D CA 0.926 54.964 54.000 0.063 0.000 0.829 176 D CB -0.074 40.754 40.800 0.046 0.000 0.961 176 D HN 0.173 nan 8.370 nan 0.000 0.460 177 L N -0.351 120.916 121.223 0.072 0.000 2.046 177 L HA -0.140 4.199 4.340 -0.001 0.000 0.208 177 L C 2.218 179.121 176.870 0.054 0.000 1.077 177 L CA 0.726 55.600 54.840 0.055 0.000 0.747 177 L CB -0.387 41.708 42.059 0.059 0.000 0.896 177 L HN 0.050 nan 8.230 nan 0.000 0.432 178 F N 0.819 120.747 119.950 -0.037 0.000 2.069 178 F HA -0.260 4.267 4.527 -0.000 0.000 0.298 178 F C 2.140 177.934 175.800 -0.010 0.000 1.113 178 F CA 1.677 59.646 58.000 -0.051 0.000 1.214 178 F CB -0.441 38.512 39.000 -0.079 0.000 0.978 178 F HN -0.119 nan 8.300 nan 0.000 0.474 179 L N 0.025 121.084 121.223 -0.274 0.000 2.131 179 L HA -0.220 4.120 4.340 -0.001 0.000 0.210 179 L C 2.674 179.443 176.870 -0.169 0.000 1.092 179 L CA 1.690 56.345 54.840 -0.307 0.000 0.759 179 L CB -0.858 41.150 42.059 -0.085 0.000 0.903 179 L HN 0.333 nan 8.230 nan 0.000 0.435 180 Q N -0.071 119.672 119.800 -0.096 0.000 2.084 180 Q HA -0.184 4.155 4.340 -0.001 0.000 0.202 180 Q C 2.212 178.165 176.000 -0.078 0.000 0.978 180 Q CA 1.920 57.692 55.803 -0.052 0.000 0.844 180 Q CB 0.093 28.825 28.738 -0.009 0.000 0.898 180 Q HN 0.351 nan 8.270 nan 0.000 0.426 181 V N -0.012 119.807 119.914 -0.159 0.000 2.323 181 V HA -0.243 3.877 4.120 -0.001 0.000 0.244 181 V C 1.964 177.988 176.094 -0.117 0.000 1.041 181 V CA 1.883 64.035 62.300 -0.246 0.000 1.025 181 V CB -0.875 30.698 31.823 -0.416 0.000 0.656 181 V HN 0.473 nan 8.190 nan 0.000 0.451 182 Y N 1.138 121.207 120.300 -0.384 0.000 2.114 182 Y HA -0.334 4.216 4.550 -0.000 0.000 0.282 182 Y C 2.668 178.436 175.900 -0.220 0.000 1.165 182 Y CA 2.189 60.055 58.100 -0.390 0.000 1.148 182 Y CB 0.114 38.087 38.460 -0.811 0.000 0.972 182 Y HN 0.371 nan 8.280 nan 0.000 0.504 183 E N -0.378 119.711 120.200 -0.184 0.000 2.031 183 E HA -0.267 4.083 4.350 -0.001 0.000 0.193 183 E C 1.812 178.335 176.600 -0.129 0.000 0.994 183 E CA 1.338 57.627 56.400 -0.185 0.000 0.800 183 E CB -0.307 29.337 29.700 -0.095 0.000 0.752 183 E HN 0.427 nan 8.360 nan 0.000 0.447 184 D N 0.504 120.879 120.400 -0.042 0.000 2.158 184 D HA -0.169 4.470 4.640 -0.001 0.000 0.197 184 D C 1.738 178.062 176.300 0.040 0.000 0.995 184 D CA 0.711 54.735 54.000 0.040 0.000 0.846 184 D CB -0.013 40.881 40.800 0.158 0.000 0.941 184 D HN -0.003 nan 8.370 nan 0.000 0.456 185 L N 0.181 121.409 121.223 0.009 0.000 2.275 185 L HA 0.026 4.365 4.340 -0.001 0.000 0.215 185 L C 2.058 178.823 176.870 -0.175 0.000 1.119 185 L CA 0.995 55.821 54.840 -0.022 0.000 0.790 185 L CB -0.233 41.837 42.059 0.018 0.000 0.919 185 L HN 0.243 nan 8.230 nan 0.000 0.443 186 I N -1.996 118.446 120.570 -0.213 0.000 2.703 186 I HA -0.148 4.021 4.170 -0.001 0.000 0.259 186 I C 1.594 177.624 176.117 -0.145 0.000 1.151 186 I CA 0.362 61.527 61.300 -0.225 0.000 1.470 186 I CB -0.186 37.638 38.000 -0.293 0.000 1.112 186 I HN 0.205 nan 8.210 nan 0.000 0.437 187 Q N 0.789 120.528 119.800 -0.103 0.000 2.431 187 Q HA -0.034 4.305 4.340 -0.001 0.000 0.210 187 Q C 1.183 177.170 176.000 -0.022 0.000 0.958 187 Q CA 0.503 56.274 55.803 -0.053 0.000 0.957 187 Q CB 0.275 28.994 28.738 -0.032 0.000 1.007 187 Q HN 0.420 nan 8.270 nan 0.000 0.511 188 E N -0.709 119.465 120.200 -0.043 0.000 2.467 188 E HA 0.102 4.451 4.350 -0.001 0.000 0.213 188 E C 1.404 177.954 176.600 -0.084 0.000 0.823 188 E CA 0.130 56.535 56.400 0.008 0.000 1.233 188 E CB 0.535 30.305 29.700 0.116 0.000 1.233 188 E HN 0.293 nan 8.360 nan 0.000 0.585 189 L N 0.732 121.831 121.223 -0.206 0.000 2.446 189 L HA 0.140 4.480 4.340 -0.001 0.000 0.219 189 L C 2.334 179.138 176.870 -0.111 0.000 1.116 189 L CA 0.521 55.219 54.840 -0.237 0.000 0.844 189 L CB -0.207 41.677 42.059 -0.291 0.000 0.970 189 L HN 0.020 nan 8.230 nan 0.000 0.457 190 A N 0.600 123.369 122.820 -0.085 0.000 1.902 190 A HA -0.183 4.137 4.320 -0.001 0.000 0.217 190 A C 1.784 179.353 177.584 -0.025 0.000 1.181 190 A CA 1.278 53.284 52.037 -0.052 0.000 0.623 190 A CB -0.258 18.715 19.000 -0.045 0.000 0.818 190 A HN 0.299 nan 8.150 nan 0.000 0.443 191 K N 0.287 120.681 120.400 -0.010 0.000 2.968 191 K HA 0.112 4.431 4.320 -0.001 0.000 0.249 191 K C -0.227 176.389 176.600 0.027 0.000 1.062 191 K CA 0.101 56.397 56.287 0.014 0.000 1.215 191 K CB 0.013 32.532 32.500 0.032 0.000 1.097 191 K HN 0.448 nan 8.250 nan 0.000 0.462 192 Q N 0.000 119.806 119.800 0.010 0.000 2.315 192 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 192 Q CA 0.000 55.817 55.803 0.024 0.000 1.022 192 Q CB 0.000 28.743 28.738 0.009 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481