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 2v71_1_B DATA FIRST_RESID 8 DATA SEQUENCE DFSSLKEETA YWKELSXKYK QSFQEARDEL VEFQEGSREL EAELEAQLVQ DATA SEQUENCE AEQRNRDLQA DNQRLKYEVE ALKEKLEHQY AQSYKQVSVL EDDLSQTRAI DATA SEQUENCE KEQLHKYVRE LEQANDDLER AKRATIXSLE DFEQRLNQAI ERNAFLESEL DATA SEQUENCE DEKESLLVSV 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.355 176.300 0.092 0.000 2.045 8 D CA 0.000 54.042 54.000 0.070 0.000 0.868 8 D CB 0.000 40.843 40.800 0.071 0.000 0.688 9 F N 1.958 121.917 119.950 0.015 0.000 2.063 9 F HA -0.155 4.372 4.527 -0.000 0.000 0.298 9 F C 2.143 177.955 175.800 0.021 0.000 1.109 9 F CA 2.529 60.540 58.000 0.018 0.000 1.212 9 F CB -0.368 38.641 39.000 0.015 0.000 0.973 9 F HN 0.029 nan 8.300 nan 0.000 0.480 10 S N -0.466 115.333 115.700 0.165 0.000 2.370 10 S HA -0.212 4.258 4.470 -0.000 0.000 0.226 10 S C 2.169 176.744 174.600 -0.041 0.000 1.033 10 S CA 1.454 59.689 58.200 0.059 0.000 1.011 10 S CB -0.600 62.662 63.200 0.103 0.000 0.852 10 S HN 0.440 nan 8.310 nan 0.000 0.457 11 S N 1.454 117.139 115.700 -0.024 0.000 2.383 11 S HA 0.066 4.536 4.470 -0.000 0.000 0.227 11 S C 1.762 176.326 174.600 -0.061 0.000 1.026 11 S CA 0.830 59.010 58.200 -0.033 0.000 0.981 11 S CB -0.325 62.869 63.200 -0.011 0.000 0.818 11 S HN 0.362 nan 8.310 nan 0.000 0.472 12 L N 1.202 122.356 121.223 -0.116 0.000 2.072 12 L HA -0.029 4.311 4.340 -0.000 0.000 0.205 12 L C 2.505 179.266 176.870 -0.182 0.000 1.079 12 L CA 1.101 55.860 54.840 -0.135 0.000 0.752 12 L CB -0.438 41.511 42.059 -0.184 0.000 0.906 12 L HN 0.227 nan 8.230 nan 0.000 0.436 13 K N 0.877 121.086 120.400 -0.319 0.000 1.991 13 K HA -0.238 4.082 4.320 -0.000 0.000 0.212 13 K C 1.913 178.458 176.600 -0.091 0.000 1.049 13 K CA 1.963 58.095 56.287 -0.259 0.000 0.932 13 K CB -0.080 32.248 32.500 -0.287 0.000 0.717 13 K HN 0.312 nan 8.250 nan 0.000 0.441 14 E N 0.054 120.217 120.200 -0.062 0.000 2.204 14 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 14 E C 1.906 178.517 176.600 0.018 0.000 0.990 14 E CA 1.254 57.644 56.400 -0.016 0.000 0.821 14 E CB 0.027 29.714 29.700 -0.022 0.000 0.750 14 E HN 0.377 nan 8.360 nan 0.000 0.477 15 E N 0.439 120.657 120.200 0.030 0.000 2.152 15 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 15 E C 1.777 178.526 176.600 0.248 0.000 0.983 15 E CA 1.568 58.041 56.400 0.122 0.000 0.818 15 E CB -0.046 29.730 29.700 0.126 0.000 0.758 15 E HN 0.086 nan 8.360 nan 0.000 0.467 16 T N 0.163 114.807 114.554 0.149 0.000 2.737 16 T HA -0.072 4.278 4.350 -0.000 0.000 0.265 16 T C 1.911 176.698 174.700 0.145 0.000 1.038 16 T CA 1.339 63.535 62.100 0.161 0.000 1.144 16 T CB -0.535 68.368 68.868 0.059 0.000 0.866 16 T HN 0.334 nan 8.240 nan 0.000 0.434 17 A N 0.851 123.721 122.820 0.084 0.000 1.908 17 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 17 A C 2.109 179.720 177.584 0.046 0.000 1.181 17 A CA 1.699 53.767 52.037 0.052 0.000 0.627 17 A CB -1.116 17.902 19.000 0.031 0.000 0.818 17 A HN 0.576 nan 8.150 nan 0.000 0.445 18 Y N -1.057 119.186 120.300 -0.094 0.000 2.097 18 Y HA -0.273 4.277 4.550 -0.000 0.000 0.282 18 Y C 2.115 177.868 175.900 -0.246 0.000 1.152 18 Y CA 2.006 59.959 58.100 -0.244 0.000 1.136 18 Y CB -0.563 37.638 38.460 -0.431 0.000 0.975 18 Y HN 0.456 nan 8.280 nan 0.000 0.498 19 W N 0.667 121.945 121.300 -0.036 0.000 2.409 19 W HA -0.050 4.610 4.660 -0.000 0.000 0.299 19 W C 2.667 179.121 176.519 -0.108 0.000 1.203 19 W CA 1.282 58.556 57.345 -0.117 0.000 1.298 19 W CB -0.370 29.106 29.460 0.027 0.000 1.127 19 W HN -0.090 nan 8.180 nan 0.000 0.528 20 K N 0.932 121.419 120.400 0.144 0.000 2.001 20 K HA -0.298 4.022 4.320 -0.000 0.000 0.214 20 K C 1.981 178.586 176.600 0.008 0.000 1.050 20 K CA 2.162 58.493 56.287 0.073 0.000 0.934 20 K CB -0.278 32.256 32.500 0.057 0.000 0.718 20 K HN -0.085 nan 8.250 nan 0.000 0.443 21 E N 0.773 120.940 120.200 -0.054 0.000 2.077 21 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 21 E C 1.923 178.432 176.600 -0.151 0.000 0.989 21 E CA 1.107 57.449 56.400 -0.096 0.000 0.800 21 E CB -0.310 29.325 29.700 -0.109 0.000 0.746 21 E HN 0.312 nan 8.360 nan 0.000 0.452 22 L N 0.553 121.613 121.223 -0.271 0.000 2.042 22 L HA -0.093 4.247 4.340 -0.000 0.000 0.210 22 L C 1.312 178.195 176.870 0.023 0.000 1.076 22 L CA 1.389 56.083 54.840 -0.244 0.000 0.749 22 L CB -0.713 41.083 42.059 -0.439 0.000 0.893 22 L HN 0.202 nan 8.230 nan 0.000 0.432 26 Y N 2.405 122.717 120.300 0.019 0.000 2.286 26 Y HA 0.021 4.571 4.550 -0.000 0.000 0.293 26 Y C 2.337 178.300 175.900 0.104 0.000 1.124 26 Y CA 1.473 59.600 58.100 0.045 0.000 1.178 26 Y CB 0.050 38.524 38.460 0.023 0.000 1.010 26 Y HN 0.020 nan 8.280 nan 0.000 0.536 27 K N 0.381 120.929 120.400 0.247 0.000 2.032 27 K HA -0.302 4.018 4.320 -0.000 0.000 0.209 27 K C 2.252 178.973 176.600 0.202 0.000 1.048 27 K CA 1.926 58.363 56.287 0.251 0.000 0.927 27 K CB -0.207 32.394 32.500 0.167 0.000 0.712 27 K HN 0.356 nan 8.250 nan 0.000 0.441 28 Q N 0.084 119.947 119.800 0.106 0.000 2.020 28 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 28 Q C 2.094 178.129 176.000 0.058 0.000 0.982 28 Q CA 2.034 57.867 55.803 0.050 0.000 0.838 28 Q CB -0.073 28.671 28.738 0.009 0.000 0.899 28 Q HN 0.281 nan 8.270 nan 0.000 0.423 29 S N 0.355 116.099 115.700 0.073 0.000 2.402 29 S HA -0.162 4.308 4.470 -0.000 0.000 0.233 29 S C 1.373 176.074 174.600 0.168 0.000 1.030 29 S CA 1.266 59.521 58.200 0.091 0.000 1.003 29 S CB -0.435 62.812 63.200 0.079 0.000 0.813 29 S HN 0.472 nan 8.310 nan 0.000 0.477 30 F N 2.465 122.453 119.950 0.064 0.000 2.098 30 F HA -0.047 4.480 4.527 -0.000 0.000 0.294 30 F C 2.415 178.235 175.800 0.034 0.000 1.107 30 F CA 1.744 59.778 58.000 0.056 0.000 1.234 30 F CB -1.142 37.896 39.000 0.064 0.000 1.002 30 F HN 0.075 nan 8.300 nan 0.000 0.472 31 Q N 0.886 120.555 119.800 -0.218 0.000 2.096 31 Q HA -0.205 4.135 4.340 -0.000 0.000 0.204 31 Q C 2.117 178.023 176.000 -0.158 0.000 0.982 31 Q CA 2.313 57.939 55.803 -0.294 0.000 0.850 31 Q CB -0.441 28.197 28.738 -0.166 0.000 0.901 31 Q HN 0.636 nan 8.270 nan 0.000 0.422 32 E N -0.653 119.508 120.200 -0.065 0.000 2.077 32 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 32 E C 1.882 178.466 176.600 -0.027 0.000 0.989 32 E CA 0.936 57.316 56.400 -0.034 0.000 0.800 32 E CB -0.248 29.447 29.700 -0.009 0.000 0.746 32 E HN 0.483 nan 8.360 nan 0.000 0.452 33 A N 1.589 124.403 122.820 -0.010 0.000 1.902 33 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 33 A C 2.068 179.637 177.584 -0.025 0.000 1.181 33 A CA 1.398 53.440 52.037 0.007 0.000 0.623 33 A CB -0.406 18.636 19.000 0.070 0.000 0.818 33 A HN 0.098 nan 8.150 nan 0.000 0.443 34 R N -0.335 120.106 120.500 -0.099 0.000 2.092 34 R HA -0.085 4.255 4.340 -0.000 0.000 0.231 34 R C 1.493 177.750 176.300 -0.071 0.000 1.119 34 R CA 1.327 57.358 56.100 -0.114 0.000 0.970 34 R CB -0.387 29.764 30.300 -0.248 0.000 0.864 34 R HN 0.476 nan 8.270 nan 0.000 0.440 35 D N 0.663 121.020 120.400 -0.071 0.000 2.097 35 D HA -0.167 4.473 4.640 -0.000 0.000 0.197 35 D C 1.705 178.005 176.300 -0.001 0.000 0.984 35 D CA 1.016 54.994 54.000 -0.037 0.000 0.826 35 D CB -0.185 40.593 40.800 -0.036 0.000 0.973 35 D HN 0.301 nan 8.370 nan 0.000 0.460 36 E N 0.050 120.253 120.200 0.006 0.000 2.118 36 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 36 E C 2.073 178.718 176.600 0.075 0.000 0.992 36 E CA 0.464 56.887 56.400 0.037 0.000 0.804 36 E CB -0.020 29.692 29.700 0.020 0.000 0.741 36 E HN 0.046 nan 8.360 nan 0.000 0.458 37 L N 0.236 121.488 121.223 0.048 0.000 2.017 37 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 37 L C 2.265 179.199 176.870 0.107 0.000 1.073 37 L CA 1.344 56.232 54.840 0.081 0.000 0.745 37 L CB -0.568 41.517 42.059 0.043 0.000 0.894 37 L HN 0.021 nan 8.230 nan 0.000 0.432 38 V N -0.205 119.742 119.914 0.055 0.000 2.287 38 V HA -0.345 3.775 4.120 -0.000 0.000 0.248 38 V C 2.603 178.728 176.094 0.052 0.000 1.053 38 V CA 2.139 64.465 62.300 0.043 0.000 1.027 38 V CB -0.675 31.155 31.823 0.013 0.000 0.646 38 V HN 0.580 nan 8.190 nan 0.000 0.447 39 E N -0.697 119.539 120.200 0.061 0.000 2.077 39 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 39 E C 2.033 178.674 176.600 0.068 0.000 0.989 39 E CA 1.573 58.005 56.400 0.052 0.000 0.800 39 E CB -0.184 29.550 29.700 0.057 0.000 0.746 39 E HN 0.592 nan 8.360 nan 0.000 0.452 40 F N 1.376 121.323 119.950 -0.005 0.000 2.146 40 F HA -0.123 4.404 4.527 -0.000 0.000 0.298 40 F C 2.224 178.023 175.800 -0.002 0.000 1.096 40 F CA 1.384 59.383 58.000 -0.002 0.000 1.275 40 F CB -0.001 38.999 39.000 0.000 0.000 1.008 40 F HN -0.000 nan 8.300 nan 0.000 0.480 41 Q N -0.074 119.793 119.800 0.112 0.000 2.135 41 Q HA -0.274 4.066 4.340 -0.000 0.000 0.204 41 Q C 2.203 178.153 176.000 -0.082 0.000 0.981 41 Q CA 1.970 57.783 55.803 0.016 0.000 0.856 41 Q CB -0.324 28.442 28.738 0.046 0.000 0.902 41 Q HN 0.603 nan 8.270 nan 0.000 0.425 42 E N -0.362 119.796 120.200 -0.071 0.000 2.072 42 E HA -0.128 4.222 4.350 -0.000 0.000 0.190 42 E C 1.952 178.473 176.600 -0.131 0.000 0.982 42 E CA 1.011 57.365 56.400 -0.076 0.000 0.803 42 E CB -0.109 29.563 29.700 -0.047 0.000 0.755 42 E HN 0.393 nan 8.360 nan 0.000 0.453 43 G N 0.341 109.023 108.800 -0.197 0.000 2.421 43 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 43 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 43 G C 1.697 176.407 174.900 -0.317 0.000 1.143 43 G CA 0.989 45.947 45.100 -0.236 0.000 0.784 43 G HN 0.417 nan 8.290 nan 0.000 0.541 44 S N 0.043 115.464 115.700 -0.465 0.000 2.439 44 S HA 0.061 4.531 4.470 -0.000 0.000 0.224 44 S C 2.105 176.591 174.600 -0.191 0.000 1.029 44 S CA 0.690 58.653 58.200 -0.395 0.000 0.946 44 S CB -0.153 62.699 63.200 -0.581 0.000 0.797 44 S HN 0.364 nan 8.310 nan 0.000 0.504 45 R N 1.524 121.933 120.500 -0.153 0.000 2.105 45 R HA -0.118 4.222 4.340 -0.000 0.000 0.239 45 R C 2.409 178.665 176.300 -0.075 0.000 1.135 45 R CA 1.744 57.792 56.100 -0.086 0.000 0.967 45 R CB -0.299 29.964 30.300 -0.063 0.000 0.861 45 R HN 0.709 nan 8.270 nan 0.000 0.442 46 E N 0.352 120.500 120.200 -0.086 0.000 2.047 46 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 46 E C 2.090 178.654 176.600 -0.061 0.000 0.987 46 E CA 0.986 57.347 56.400 -0.065 0.000 0.799 46 E CB -0.126 29.535 29.700 -0.065 0.000 0.752 46 E HN 0.416 nan 8.360 nan 0.000 0.449 47 L N 0.781 121.956 121.223 -0.079 0.000 2.046 47 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 47 L C 2.042 178.885 176.870 -0.045 0.000 1.077 47 L CA 1.680 56.483 54.840 -0.062 0.000 0.747 47 L CB -0.109 41.903 42.059 -0.077 0.000 0.896 47 L HN 0.189 nan 8.230 nan 0.000 0.432 48 E N -0.196 119.975 120.200 -0.049 0.000 2.072 48 E HA -0.172 4.178 4.350 -0.000 0.000 0.190 48 E C 2.217 178.803 176.600 -0.024 0.000 0.982 48 E CA 1.023 57.404 56.400 -0.031 0.000 0.803 48 E CB -0.204 29.479 29.700 -0.030 0.000 0.755 48 E HN 0.642 nan 8.360 nan 0.000 0.453 49 A N 1.458 124.262 122.820 -0.028 0.000 1.940 49 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 49 A C 1.898 179.470 177.584 -0.019 0.000 1.176 49 A CA 1.566 53.590 52.037 -0.022 0.000 0.631 49 A CB -0.409 18.576 19.000 -0.024 0.000 0.814 49 A HN 0.186 nan 8.150 nan 0.000 0.446 50 E N -0.170 120.017 120.200 -0.022 0.000 2.047 50 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 50 E C 1.979 178.571 176.600 -0.013 0.000 0.987 50 E CA 1.091 57.480 56.400 -0.017 0.000 0.799 50 E CB -0.321 29.367 29.700 -0.019 0.000 0.752 50 E HN 0.617 nan 8.360 nan 0.000 0.449 51 L N 1.085 122.299 121.223 -0.014 0.000 2.042 51 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 51 L C 2.626 179.492 176.870 -0.007 0.000 1.076 51 L CA 1.281 56.115 54.840 -0.009 0.000 0.749 51 L CB -0.344 41.709 42.059 -0.009 0.000 0.893 51 L HN 0.176 nan 8.230 nan 0.000 0.432 52 E N -0.095 120.100 120.200 -0.008 0.000 2.051 52 E HA -0.258 4.092 4.350 -0.000 0.000 0.192 52 E C 2.239 178.835 176.600 -0.006 0.000 0.991 52 E CA 1.228 57.624 56.400 -0.006 0.000 0.799 52 E CB -0.037 29.659 29.700 -0.007 0.000 0.748 52 E HN 0.489 nan 8.360 nan 0.000 0.449 53 A N 0.952 123.767 122.820 -0.007 0.000 1.883 53 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 53 A C 2.026 179.607 177.584 -0.005 0.000 1.186 53 A CA 1.689 53.722 52.037 -0.006 0.000 0.624 53 A CB -0.626 18.370 19.000 -0.008 0.000 0.822 53 A HN 0.275 nan 8.150 nan 0.000 0.444 54 Q N -0.608 119.189 119.800 -0.005 0.000 2.181 54 Q HA -0.107 4.233 4.340 -0.000 0.000 0.205 54 Q C 2.036 178.035 176.000 -0.002 0.000 0.980 54 Q CA 1.328 57.129 55.803 -0.004 0.000 0.862 54 Q CB -0.326 28.410 28.738 -0.004 0.000 0.905 54 Q HN 0.688 nan 8.270 nan 0.000 0.429 55 L N -0.511 120.711 121.223 -0.002 0.000 2.072 55 L HA -0.157 4.183 4.340 -0.000 0.000 0.205 55 L C 2.291 179.161 176.870 -0.001 0.000 1.079 55 L CA 0.566 55.405 54.840 -0.001 0.000 0.752 55 L CB -0.339 41.720 42.059 -0.001 0.000 0.906 55 L HN 0.082 nan 8.230 nan 0.000 0.436 56 V N -0.494 119.419 119.914 -0.001 0.000 2.255 56 V HA -0.316 3.804 4.120 -0.000 0.000 0.247 56 V C 2.591 178.685 176.094 -0.001 0.000 1.051 56 V CA 1.656 63.955 62.300 -0.001 0.000 1.018 56 V CB -0.540 31.282 31.823 -0.002 0.000 0.641 56 V HN 0.486 nan 8.190 nan 0.000 0.445 57 Q N -0.245 119.555 119.800 -0.001 0.000 2.124 57 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 57 Q C 2.375 178.375 176.000 -0.000 0.000 0.977 57 Q CA 1.964 57.766 55.803 -0.001 0.000 0.850 57 Q CB -0.819 27.918 28.738 -0.001 0.000 0.901 57 Q HN 0.672 nan 8.270 nan 0.000 0.429 58 A N 0.903 123.723 122.820 -0.000 0.000 1.898 58 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 58 A C 2.097 179.682 177.584 0.001 0.000 1.181 58 A CA 1.716 53.753 52.037 0.001 0.000 0.620 58 A CB -0.396 18.604 19.000 0.000 0.000 0.819 58 A HN 0.300 nan 8.150 nan 0.000 0.442 59 E N -0.194 120.007 120.200 0.001 0.000 2.153 59 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 59 E C 2.068 178.670 176.600 0.002 0.000 0.988 59 E CA 1.770 58.171 56.400 0.002 0.000 0.811 59 E CB -0.258 29.443 29.700 0.002 0.000 0.746 59 E HN 0.589 nan 8.360 nan 0.000 0.466 60 Q N 0.388 120.189 119.800 0.002 0.000 2.083 60 Q HA -0.003 4.337 4.340 -0.000 0.000 0.198 60 Q C 2.140 178.142 176.000 0.003 0.000 0.969 60 Q CA 1.626 57.430 55.803 0.002 0.000 0.838 60 Q CB -0.125 28.613 28.738 0.001 0.000 0.900 60 Q HN 0.201 nan 8.270 nan 0.000 0.436 61 R N 0.060 120.561 120.500 0.003 0.000 2.083 61 R HA -0.128 4.212 4.340 -0.000 0.000 0.237 61 R C 2.223 178.525 176.300 0.004 0.000 1.137 61 R CA 1.401 57.503 56.100 0.003 0.000 0.951 61 R CB -0.518 29.783 30.300 0.002 0.000 0.851 61 R HN 0.462 nan 8.270 nan 0.000 0.434 62 N N 0.964 119.666 118.700 0.004 0.000 2.094 62 N HA -0.208 4.532 4.740 -0.000 0.000 0.191 62 N C 1.633 177.146 175.510 0.005 0.000 1.023 62 N CA 1.420 54.472 53.050 0.004 0.000 0.857 62 N CB 0.066 38.555 38.487 0.003 0.000 1.013 62 N HN 0.260 nan 8.380 nan 0.000 0.426 63 R N 0.252 120.755 120.500 0.006 0.000 2.092 63 R HA -0.066 4.274 4.340 -0.000 0.000 0.231 63 R C 1.465 177.770 176.300 0.010 0.000 1.119 63 R CA 1.206 57.311 56.100 0.008 0.000 0.970 63 R CB -0.174 30.131 30.300 0.007 0.000 0.864 63 R HN 0.293 nan 8.270 nan 0.000 0.440 64 D N 0.907 121.312 120.400 0.008 0.000 2.144 64 D HA -0.103 4.537 4.640 -0.000 0.000 0.200 64 D C 2.042 178.349 176.300 0.010 0.000 0.978 64 D CA 0.936 54.942 54.000 0.009 0.000 0.833 64 D CB -0.097 40.707 40.800 0.007 0.000 0.961 64 D HN 0.173 nan 8.370 nan 0.000 0.470 65 L N 0.307 121.535 121.223 0.009 0.000 2.056 65 L HA -0.190 4.150 4.340 -0.000 0.000 0.207 65 L C 2.529 179.405 176.870 0.011 0.000 1.078 65 L CA 0.919 55.764 54.840 0.009 0.000 0.749 65 L CB -0.237 41.825 42.059 0.006 0.000 0.901 65 L HN -0.016 nan 8.230 nan 0.000 0.433 66 Q N 0.002 119.809 119.800 0.011 0.000 2.119 66 Q HA -0.142 4.198 4.340 -0.000 0.000 0.201 66 Q C 2.176 178.189 176.000 0.022 0.000 0.972 66 Q CA 1.817 57.627 55.803 0.013 0.000 0.847 66 Q CB -0.144 28.601 28.738 0.011 0.000 0.903 66 Q HN 0.453 nan 8.270 nan 0.000 0.433 67 A N 0.275 123.110 122.820 0.025 0.000 1.898 67 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 67 A C 1.717 179.325 177.584 0.041 0.000 1.181 67 A CA 1.754 53.812 52.037 0.035 0.000 0.620 67 A CB -0.566 18.450 19.000 0.026 0.000 0.819 67 A HN 0.380 nan 8.150 nan 0.000 0.442 68 D N -0.344 120.073 120.400 0.029 0.000 2.183 68 D HA -0.098 4.542 4.640 -0.000 0.000 0.203 68 D C 1.774 178.092 176.300 0.031 0.000 0.969 68 D CA 0.615 54.632 54.000 0.029 0.000 0.842 68 D CB -0.337 40.475 40.800 0.020 0.000 0.957 68 D HN 0.411 nan 8.370 nan 0.000 0.484 69 N N 0.564 119.277 118.700 0.022 0.000 2.106 69 N HA -0.126 4.614 4.740 -0.000 0.000 0.188 69 N C 1.721 177.238 175.510 0.012 0.000 1.029 69 N CA 0.722 53.778 53.050 0.011 0.000 0.848 69 N CB 0.059 38.547 38.487 0.001 0.000 1.007 69 N HN 0.274 nan 8.380 nan 0.000 0.423 70 Q N 0.752 120.569 119.800 0.028 0.000 2.124 70 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 70 Q C 2.153 178.232 176.000 0.132 0.000 0.977 70 Q CA 1.000 56.823 55.803 0.033 0.000 0.850 70 Q CB 0.030 28.813 28.738 0.075 0.000 0.901 70 Q HN 0.281 nan 8.270 nan 0.000 0.429 71 R N -0.004 120.594 120.500 0.164 0.000 2.081 71 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 71 R C 2.142 178.525 176.300 0.139 0.000 1.131 71 R CA 0.974 57.188 56.100 0.190 0.000 0.960 71 R CB -0.101 30.257 30.300 0.097 0.000 0.856 71 R HN 0.241 nan 8.270 nan 0.000 0.436 72 L N 0.856 122.122 121.223 0.071 0.000 2.201 72 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 72 L C 2.044 178.929 176.870 0.026 0.000 1.105 72 L CA 1.624 56.489 54.840 0.043 0.000 0.775 72 L CB -0.582 41.491 42.059 0.023 0.000 0.913 72 L HN 0.278 nan 8.230 nan 0.000 0.440 73 K N -1.151 119.245 120.400 -0.007 0.000 2.116 73 K HA -0.135 4.185 4.320 -0.000 0.000 0.203 73 K C 2.052 178.608 176.600 -0.073 0.000 1.052 73 K CA 1.029 57.273 56.287 -0.072 0.000 0.952 73 K CB -0.056 32.355 32.500 -0.149 0.000 0.729 73 K HN 0.175 nan 8.250 nan 0.000 0.446 74 Y N 1.104 121.402 120.300 -0.003 0.000 2.314 74 Y HA -0.119 4.431 4.550 -0.000 0.000 0.293 74 Y C 2.324 178.220 175.900 -0.006 0.000 1.129 74 Y CA 1.052 59.150 58.100 -0.005 0.000 1.201 74 Y CB -0.038 38.419 38.460 -0.006 0.000 0.999 74 Y HN 0.160 nan 8.280 nan 0.000 0.541 75 E N -0.077 120.217 120.200 0.157 0.000 2.152 75 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 75 E C 2.045 178.675 176.600 0.051 0.000 0.983 75 E CA 1.017 57.468 56.400 0.085 0.000 0.818 75 E CB -0.059 29.678 29.700 0.062 0.000 0.758 75 E HN 0.225 nan 8.360 nan 0.000 0.467 76 V N 1.806 121.742 119.914 0.038 0.000 2.323 76 V HA -0.240 3.880 4.120 -0.000 0.000 0.244 76 V C 2.257 178.362 176.094 0.019 0.000 1.041 76 V CA 2.244 64.556 62.300 0.019 0.000 1.025 76 V CB -0.498 31.329 31.823 0.007 0.000 0.656 76 V HN 0.486 nan 8.190 nan 0.000 0.451 77 E N 0.985 121.198 120.200 0.021 0.000 2.274 77 E HA -0.084 4.266 4.350 -0.000 0.000 0.194 77 E C 1.979 178.598 176.600 0.031 0.000 0.996 77 E CA 1.188 57.601 56.400 0.022 0.000 0.840 77 E CB -0.337 29.372 29.700 0.016 0.000 0.772 77 E HN 0.488 nan 8.360 nan 0.000 0.491 78 A N 1.673 124.518 122.820 0.043 0.000 1.898 78 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 78 A C 2.240 179.831 177.584 0.012 0.000 1.181 78 A CA 1.176 53.231 52.037 0.031 0.000 0.620 78 A CB -0.621 18.401 19.000 0.037 0.000 0.819 78 A HN 0.298 nan 8.150 nan 0.000 0.442 79 L N -0.915 120.314 121.223 0.010 0.000 2.156 79 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 79 L C 2.475 179.337 176.870 -0.013 0.000 1.095 79 L CA 1.312 56.149 54.840 -0.004 0.000 0.770 79 L CB -0.362 41.697 42.059 -0.001 0.000 0.914 79 L HN 0.320 nan 8.230 nan 0.000 0.439 80 K N -0.002 120.398 120.400 -0.000 0.000 2.147 80 K HA -0.214 4.106 4.320 -0.000 0.000 0.205 80 K C 1.955 178.556 176.600 0.002 0.000 1.049 80 K CA 1.273 57.562 56.287 0.003 0.000 0.936 80 K CB 0.007 32.516 32.500 0.015 0.000 0.722 80 K HN 0.273 nan 8.250 nan 0.000 0.446 81 E N 0.701 120.905 120.200 0.006 0.000 2.299 81 E HA -0.064 4.286 4.350 -0.000 0.000 0.193 81 E C 1.554 178.163 176.600 0.016 0.000 0.998 81 E CA 0.567 56.975 56.400 0.013 0.000 0.851 81 E CB 0.386 30.092 29.700 0.010 0.000 0.795 81 E HN 0.116 nan 8.360 nan 0.000 0.492 82 K N 0.055 120.455 120.400 -0.000 0.000 2.098 82 K HA -0.059 4.261 4.320 -0.000 0.000 0.203 82 K C 2.096 178.679 176.600 -0.029 0.000 1.051 82 K CA 0.375 56.668 56.287 0.011 0.000 0.957 82 K CB -0.005 32.492 32.500 -0.005 0.000 0.738 82 K HN 0.109 nan 8.250 nan 0.000 0.447 83 L N 2.199 123.356 121.223 -0.111 0.000 2.046 83 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 83 L C 1.860 178.474 176.870 -0.427 0.000 1.077 83 L CA 1.802 56.457 54.840 -0.308 0.000 0.747 83 L CB -0.180 41.705 42.059 -0.291 0.000 0.896 83 L HN 0.146 nan 8.230 nan 0.000 0.432 84 E N -1.665 118.440 120.200 -0.158 0.000 2.106 84 E HA -0.265 4.085 4.350 -0.000 0.000 0.192 84 E C 2.040 178.649 176.600 0.016 0.000 0.984 84 E CA 1.025 57.415 56.400 -0.017 0.000 0.806 84 E CB -0.322 29.419 29.700 0.067 0.000 0.750 84 E HN 0.634 nan 8.360 nan 0.000 0.458 85 H N 0.724 119.761 119.070 -0.056 0.000 2.387 85 H HA -0.118 4.438 4.556 -0.000 0.000 0.299 85 H C 1.965 177.276 175.328 -0.028 0.000 1.099 85 H CA 1.207 57.239 56.048 -0.027 0.000 1.315 85 H CB 0.445 30.191 29.762 -0.027 0.000 1.380 85 H HN 0.118 nan 8.280 nan 0.000 0.513 86 Q N 0.057 119.741 119.800 -0.194 0.000 2.123 86 Q HA -0.111 4.229 4.340 -0.000 0.000 0.199 86 Q C 2.090 178.026 176.000 -0.107 0.000 0.966 86 Q CA 0.849 56.523 55.803 -0.213 0.000 0.845 86 Q CB -0.301 28.332 28.738 -0.175 0.000 0.907 86 Q HN 0.601 nan 8.270 nan 0.000 0.439 87 Y N 0.357 120.637 120.300 -0.033 0.000 2.352 87 Y HA -0.096 4.454 4.550 -0.000 0.000 0.292 87 Y C 2.292 178.188 175.900 -0.006 0.000 1.136 87 Y CA 0.597 58.691 58.100 -0.009 0.000 1.227 87 Y CB -0.975 37.481 38.460 -0.006 0.000 0.991 87 Y HN 0.091 nan 8.280 nan 0.000 0.545 88 A N -0.135 122.739 122.820 0.090 0.000 1.855 88 A HA -0.255 4.065 4.320 -0.000 0.000 0.215 88 A C 2.249 179.848 177.584 0.025 0.000 1.191 88 A CA 1.808 53.866 52.037 0.035 0.000 0.613 88 A CB -0.839 18.154 19.000 -0.013 0.000 0.829 88 A HN 0.467 nan 8.150 nan 0.000 0.442 89 Q N -0.723 119.008 119.800 -0.114 0.000 2.167 89 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 89 Q C 2.294 178.290 176.000 -0.007 0.000 0.970 89 Q CA 1.533 57.273 55.803 -0.105 0.000 0.855 89 Q CB -0.151 28.430 28.738 -0.262 0.000 0.911 89 Q HN 0.614 nan 8.270 nan 0.000 0.438 90 S N -0.706 115.013 115.700 0.033 0.000 2.356 90 S HA -0.195 4.275 4.470 -0.000 0.000 0.223 90 S C 1.695 176.352 174.600 0.095 0.000 1.032 90 S CA 1.161 59.402 58.200 0.068 0.000 1.005 90 S CB -0.450 62.814 63.200 0.107 0.000 0.867 90 S HN 0.650 nan 8.310 nan 0.000 0.449 91 Y N 2.482 122.790 120.300 0.014 0.000 2.224 91 Y HA -0.164 4.386 4.550 -0.000 0.000 0.289 91 Y C 2.168 178.067 175.900 -0.002 0.000 1.146 91 Y CA 2.336 60.440 58.100 0.007 0.000 1.182 91 Y CB -0.405 38.061 38.460 0.010 0.000 0.983 91 Y HN 0.294 nan 8.280 nan 0.000 0.524 92 K N 0.566 121.033 120.400 0.111 0.000 2.032 92 K HA -0.237 4.083 4.320 -0.000 0.000 0.209 92 K C 1.917 178.487 176.600 -0.051 0.000 1.048 92 K CA 2.253 58.553 56.287 0.022 0.000 0.927 92 K CB -0.487 32.047 32.500 0.057 0.000 0.712 92 K HN 0.504 nan 8.250 nan 0.000 0.441 93 Q N -0.099 119.680 119.800 -0.034 0.000 2.050 93 Q HA -0.090 4.250 4.340 -0.000 0.000 0.202 93 Q C 2.157 178.116 176.000 -0.068 0.000 0.980 93 Q CA 1.766 57.545 55.803 -0.039 0.000 0.840 93 Q CB -0.152 28.574 28.738 -0.019 0.000 0.898 93 Q HN 0.141 nan 8.270 nan 0.000 0.424 94 V N 0.225 120.084 119.914 -0.093 0.000 2.332 94 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 94 V C 2.265 178.259 176.094 -0.165 0.000 1.055 94 V CA 2.007 64.234 62.300 -0.121 0.000 1.038 94 V CB -0.543 31.201 31.823 -0.131 0.000 0.651 94 V HN 0.348 nan 8.190 nan 0.000 0.450 95 S N -1.035 114.515 115.700 -0.250 0.000 2.423 95 S HA -0.110 4.360 4.470 -0.000 0.000 0.231 95 S C 1.845 176.368 174.600 -0.129 0.000 1.014 95 S CA 1.348 59.404 58.200 -0.241 0.000 0.965 95 S CB -0.009 62.983 63.200 -0.347 0.000 0.785 95 S HN 0.351 nan 8.310 nan 0.000 0.495 96 V N 1.626 121.482 119.914 -0.096 0.000 2.407 96 V HA -0.005 4.115 4.120 -0.000 0.000 0.245 96 V C 2.232 178.296 176.094 -0.050 0.000 1.041 96 V CA 1.270 63.535 62.300 -0.058 0.000 1.040 96 V CB -0.521 31.277 31.823 -0.041 0.000 0.671 96 V HN 0.438 nan 8.190 nan 0.000 0.455 97 L N -0.020 121.171 121.223 -0.054 0.000 2.079 97 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 97 L C 2.588 179.432 176.870 -0.045 0.000 1.081 97 L CA 1.870 56.684 54.840 -0.043 0.000 0.752 97 L CB -0.473 41.561 42.059 -0.041 0.000 0.896 97 L HN 0.433 nan 8.230 nan 0.000 0.433 98 E N 0.003 120.168 120.200 -0.059 0.000 2.107 98 E HA -0.211 4.139 4.350 -0.000 0.000 0.191 98 E C 1.465 178.040 176.600 -0.042 0.000 0.982 98 E CA 1.099 57.467 56.400 -0.053 0.000 0.809 98 E CB 0.154 29.812 29.700 -0.070 0.000 0.756 98 E HN 0.480 nan 8.360 nan 0.000 0.459 99 D N 0.835 121.208 120.400 -0.044 0.000 2.224 99 D HA -0.122 4.518 4.640 -0.000 0.000 0.205 99 D C 1.300 177.585 176.300 -0.026 0.000 0.965 99 D CA 0.703 54.683 54.000 -0.032 0.000 0.852 99 D CB -0.138 40.643 40.800 -0.032 0.000 0.947 99 D HN 0.189 nan 8.370 nan 0.000 0.494 100 D N 0.338 120.723 120.400 -0.026 0.000 2.178 100 D HA -0.098 4.542 4.640 -0.000 0.000 0.202 100 D C 2.091 178.379 176.300 -0.019 0.000 0.974 100 D CA 0.173 54.161 54.000 -0.021 0.000 0.841 100 D CB -0.158 40.630 40.800 -0.020 0.000 0.953 100 D HN 0.138 nan 8.370 nan 0.000 0.478 101 L N 0.985 122.195 121.223 -0.022 0.000 2.027 101 L HA -0.146 4.194 4.340 -0.000 0.000 0.206 101 L C 2.210 179.070 176.870 -0.017 0.000 1.074 101 L CA 1.829 56.657 54.840 -0.020 0.000 0.745 101 L CB -0.864 41.181 42.059 -0.022 0.000 0.898 101 L HN 0.039 nan 8.230 nan 0.000 0.433 102 S N -1.334 114.356 115.700 -0.018 0.000 2.383 102 S HA -0.275 4.195 4.470 -0.000 0.000 0.227 102 S C 1.975 176.568 174.600 -0.011 0.000 1.026 102 S CA 1.070 59.261 58.200 -0.014 0.000 0.981 102 S CB -0.766 62.426 63.200 -0.014 0.000 0.818 102 S HN 0.671 nan 8.310 nan 0.000 0.472 103 Q N 1.394 121.187 119.800 -0.012 0.000 2.124 103 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 103 Q C 1.921 177.916 176.000 -0.009 0.000 0.977 103 Q CA 2.039 57.836 55.803 -0.010 0.000 0.850 103 Q CB -0.738 27.993 28.738 -0.012 0.000 0.901 103 Q HN 0.603 nan 8.270 nan 0.000 0.429 104 T N 0.383 114.931 114.554 -0.010 0.000 2.674 104 T HA -0.127 4.223 4.350 -0.000 0.000 0.265 104 T C 1.700 176.395 174.700 -0.008 0.000 1.039 104 T CA 1.548 63.643 62.100 -0.009 0.000 1.150 104 T CB -0.179 68.682 68.868 -0.012 0.000 0.864 104 T HN 0.344 nan 8.240 nan 0.000 0.427 105 R N 0.958 121.452 120.500 -0.010 0.000 2.091 105 R HA -0.013 4.327 4.340 -0.000 0.000 0.238 105 R C 2.800 179.099 176.300 -0.002 0.000 1.136 105 R CA 1.372 57.467 56.100 -0.009 0.000 0.959 105 R CB -0.516 29.778 30.300 -0.010 0.000 0.856 105 R HN 0.369 nan 8.270 nan 0.000 0.437 106 A N 0.995 123.815 122.820 -0.000 0.000 1.877 106 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 106 A C 2.162 179.752 177.584 0.009 0.000 1.186 106 A CA 1.302 53.342 52.037 0.005 0.000 0.620 106 A CB -0.472 18.528 19.000 0.001 0.000 0.822 106 A HN 0.193 nan 8.150 nan 0.000 0.443 107 I N 0.010 120.582 120.570 0.004 0.000 2.202 107 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 107 I C 2.536 178.665 176.117 0.019 0.000 1.091 107 I CA 1.870 63.173 61.300 0.006 0.000 1.368 107 I CB -0.247 37.753 38.000 -0.001 0.000 1.058 107 I HN 0.505 nan 8.210 nan 0.000 0.410 108 K N 1.091 121.500 120.400 0.014 0.000 2.103 108 K HA -0.274 4.046 4.320 -0.000 0.000 0.207 108 K C 1.993 178.622 176.600 0.048 0.000 1.048 108 K CA 1.945 58.244 56.287 0.019 0.000 0.930 108 K CB -0.146 32.349 32.500 -0.008 0.000 0.716 108 K HN 0.088 nan 8.250 nan 0.000 0.444 109 E N 1.040 121.269 120.200 0.048 0.000 2.107 109 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 109 E C 1.966 178.632 176.600 0.110 0.000 0.982 109 E CA 1.432 57.885 56.400 0.089 0.000 0.809 109 E CB 0.004 29.739 29.700 0.057 0.000 0.756 109 E HN 0.493 nan 8.360 nan 0.000 0.459 110 Q N -0.228 119.614 119.800 0.070 0.000 2.079 110 Q HA -0.085 4.255 4.340 -0.000 0.000 0.200 110 Q C 2.339 178.399 176.000 0.101 0.000 0.974 110 Q CA 1.286 57.127 55.803 0.063 0.000 0.840 110 Q CB -0.124 28.625 28.738 0.019 0.000 0.898 110 Q HN 0.331 nan 8.270 nan 0.000 0.430 111 L N -0.222 121.064 121.223 0.105 0.000 2.083 111 L HA -0.226 4.114 4.340 -0.000 0.000 0.209 111 L C 2.439 179.428 176.870 0.198 0.000 1.083 111 L CA 1.185 56.114 54.840 0.148 0.000 0.752 111 L CB -0.510 41.617 42.059 0.113 0.000 0.899 111 L HN 0.310 nan 8.230 nan 0.000 0.433 112 H N 0.673 119.779 119.070 0.061 0.000 2.387 112 H HA -0.124 4.432 4.556 -0.000 0.000 0.299 112 H C 2.168 177.527 175.328 0.053 0.000 1.090 112 H CA 1.550 57.626 56.048 0.046 0.000 1.332 112 H CB 0.178 29.957 29.762 0.029 0.000 1.386 112 H HN 0.159 nan 8.280 nan 0.000 0.516 113 K N -1.147 119.293 120.400 0.067 0.000 2.116 113 K HA -0.132 4.188 4.320 -0.000 0.000 0.203 113 K C 1.888 178.524 176.600 0.060 0.000 1.052 113 K CA 1.055 57.347 56.287 0.009 0.000 0.952 113 K CB -0.172 32.359 32.500 0.052 0.000 0.729 113 K HN 0.351 nan 8.250 nan 0.000 0.446 114 Y N 0.844 121.132 120.300 -0.020 0.000 2.373 114 Y HA -0.185 4.365 4.550 -0.000 0.000 0.293 114 Y C 2.102 177.989 175.900 -0.022 0.000 1.129 114 Y CA 0.423 58.513 58.100 -0.015 0.000 1.226 114 Y CB 0.251 38.711 38.460 0.000 0.000 1.000 114 Y HN -0.150 nan 8.280 nan 0.000 0.549 115 V N 0.541 120.430 119.914 -0.041 0.000 2.307 115 V HA -0.278 3.842 4.120 -0.000 0.000 0.245 115 V C 2.253 178.252 176.094 -0.159 0.000 1.045 115 V CA 2.024 64.257 62.300 -0.111 0.000 1.024 115 V CB -0.353 31.457 31.823 -0.022 0.000 0.651 115 V HN 0.394 nan 8.190 nan 0.000 0.449 116 R N -0.233 120.177 120.500 -0.150 0.000 2.096 116 R HA -0.268 4.072 4.340 -0.000 0.000 0.240 116 R C 2.385 178.603 176.300 -0.137 0.000 1.139 116 R CA 2.317 58.334 56.100 -0.140 0.000 0.952 116 R CB -0.468 29.749 30.300 -0.139 0.000 0.854 116 R HN 0.772 nan 8.270 nan 0.000 0.436 117 E N 0.831 120.936 120.200 -0.158 0.000 2.077 117 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 117 E C 1.974 178.427 176.600 -0.244 0.000 0.989 117 E CA 1.036 57.334 56.400 -0.170 0.000 0.800 117 E CB -0.038 29.588 29.700 -0.123 0.000 0.746 117 E HN 0.282 nan 8.360 nan 0.000 0.452 118 L N 0.675 121.665 121.223 -0.387 0.000 2.046 118 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 118 L C 2.513 179.276 176.870 -0.179 0.000 1.077 118 L CA 1.458 56.099 54.840 -0.332 0.000 0.747 118 L CB -0.327 41.500 42.059 -0.387 0.000 0.896 118 L HN 0.192 nan 8.230 nan 0.000 0.432 119 E N -0.535 119.576 120.200 -0.149 0.000 2.051 119 E HA -0.292 4.058 4.350 -0.000 0.000 0.192 119 E C 2.158 178.710 176.600 -0.080 0.000 0.991 119 E CA 1.169 57.511 56.400 -0.096 0.000 0.799 119 E CB -0.046 29.604 29.700 -0.083 0.000 0.748 119 E HN 0.309 nan 8.360 nan 0.000 0.449 120 Q N 0.786 120.536 119.800 -0.083 0.000 2.084 120 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 120 Q C 1.904 177.870 176.000 -0.056 0.000 0.978 120 Q CA 1.830 57.596 55.803 -0.061 0.000 0.844 120 Q CB -0.333 28.371 28.738 -0.057 0.000 0.898 120 Q HN 0.257 nan 8.270 nan 0.000 0.426 121 A N 0.194 122.972 122.820 -0.071 0.000 1.972 121 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 121 A C 2.016 179.572 177.584 -0.047 0.000 1.169 121 A CA 1.630 53.634 52.037 -0.056 0.000 0.635 121 A CB -0.644 18.317 19.000 -0.066 0.000 0.810 121 A HN 0.421 nan 8.150 nan 0.000 0.446 122 N N 0.158 118.826 118.700 -0.054 0.000 2.250 122 N HA -0.101 4.639 4.740 -0.000 0.000 0.181 122 N C 1.039 176.530 175.510 -0.032 0.000 1.017 122 N CA 1.268 54.293 53.050 -0.041 0.000 0.866 122 N CB -0.251 38.209 38.487 -0.045 0.000 0.985 122 N HN 0.397 nan 8.380 nan 0.000 0.429 123 D N 0.823 121.202 120.400 -0.034 0.000 2.097 123 D HA -0.115 4.525 4.640 -0.000 0.000 0.197 123 D C 1.134 177.421 176.300 -0.022 0.000 0.984 123 D CA 0.932 54.916 54.000 -0.026 0.000 0.826 123 D CB -0.345 40.438 40.800 -0.028 0.000 0.973 123 D HN 0.238 nan 8.370 nan 0.000 0.460 124 D N 0.234 120.620 120.400 -0.023 0.000 2.149 124 D HA -0.123 4.517 4.640 -0.000 0.000 0.198 124 D C 2.114 178.405 176.300 -0.015 0.000 0.990 124 D CA 0.299 54.288 54.000 -0.018 0.000 0.839 124 D CB -0.242 40.547 40.800 -0.018 0.000 0.948 124 D HN 0.137 nan 8.370 nan 0.000 0.460 125 L N 0.646 121.858 121.223 -0.018 0.000 2.109 125 L HA -0.093 4.247 4.340 -0.000 0.000 0.207 125 L C 2.074 178.937 176.870 -0.012 0.000 1.086 125 L CA 1.454 56.285 54.840 -0.015 0.000 0.760 125 L CB -0.222 41.827 42.059 -0.017 0.000 0.910 125 L HN -0.187 nan 8.230 nan 0.000 0.437 126 E N -0.165 120.027 120.200 -0.014 0.000 2.051 126 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 126 E C 2.337 178.932 176.600 -0.008 0.000 0.991 126 E CA 1.409 57.803 56.400 -0.011 0.000 0.799 126 E CB -0.078 29.615 29.700 -0.012 0.000 0.748 126 E HN 0.326 nan 8.360 nan 0.000 0.449 127 R N -0.161 120.334 120.500 -0.009 0.000 2.097 127 R HA -0.179 4.161 4.340 -0.000 0.000 0.236 127 R C 2.410 178.708 176.300 -0.005 0.000 1.135 127 R CA 1.667 57.764 56.100 -0.006 0.000 0.934 127 R CB -0.680 29.616 30.300 -0.007 0.000 0.846 127 R HN 0.276 nan 8.270 nan 0.000 0.431 128 A N 1.252 124.068 122.820 -0.006 0.000 1.908 128 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 128 A C 2.075 179.656 177.584 -0.004 0.000 1.181 128 A CA 1.827 53.861 52.037 -0.005 0.000 0.627 128 A CB -0.498 18.498 19.000 -0.007 0.000 0.818 128 A HN 0.320 nan 8.150 nan 0.000 0.445 129 K N -0.526 119.871 120.400 -0.005 0.000 2.026 129 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 129 K C 2.308 178.907 176.600 -0.002 0.000 1.048 129 K CA 1.590 57.875 56.287 -0.004 0.000 0.929 129 K CB -0.183 32.314 32.500 -0.005 0.000 0.713 129 K HN 0.466 nan 8.250 nan 0.000 0.439 130 R N -0.192 120.307 120.500 -0.001 0.000 2.075 130 R HA -0.056 4.284 4.340 -0.000 0.000 0.232 130 R C 2.412 178.715 176.300 0.005 0.000 1.126 130 R CA 1.210 57.311 56.100 0.002 0.000 0.963 130 R CB -0.311 29.989 30.300 0.000 0.000 0.858 130 R HN 0.247 nan 8.270 nan 0.000 0.435 131 A N 0.412 123.234 122.820 0.004 0.000 1.933 131 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 131 A C 2.105 179.695 177.584 0.011 0.000 1.175 131 A CA 1.813 53.855 52.037 0.008 0.000 0.628 131 A CB -0.708 18.296 19.000 0.007 0.000 0.814 131 A HN 0.273 nan 8.150 nan 0.000 0.444 132 T N 0.300 114.857 114.554 0.005 0.000 2.788 132 T HA 0.034 4.384 4.350 -0.000 0.000 0.268 132 T C 1.122 175.827 174.700 0.008 0.000 1.044 132 T CA 0.851 62.953 62.100 0.003 0.000 1.139 132 T CB -0.388 68.477 68.868 -0.005 0.000 0.867 132 T HN 0.375 nan 8.240 nan 0.000 0.454 136 L N 2.129 123.395 121.223 0.072 0.000 2.093 136 L HA 0.082 4.422 4.340 -0.000 0.000 0.208 136 L C 2.329 179.267 176.870 0.113 0.000 1.085 136 L CA 1.612 56.495 54.840 0.071 0.000 0.755 136 L CB -0.355 41.714 42.059 0.015 0.000 0.904 136 L HN 0.449 nan 8.230 nan 0.000 0.435 137 E N -0.162 120.087 120.200 0.081 0.000 2.072 137 E HA -0.260 4.090 4.350 -0.000 0.000 0.191 137 E C 1.685 178.333 176.600 0.080 0.000 0.985 137 E CA 1.308 57.749 56.400 0.068 0.000 0.801 137 E CB -0.058 29.667 29.700 0.041 0.000 0.750 137 E HN 0.438 nan 8.360 nan 0.000 0.452 138 D N 0.374 120.824 120.400 0.084 0.000 2.106 138 D HA -0.233 4.407 4.640 -0.000 0.000 0.191 138 D C 1.681 178.009 176.300 0.047 0.000 0.997 138 D CA 1.258 55.290 54.000 0.053 0.000 0.834 138 D CB -0.314 40.520 40.800 0.057 0.000 0.956 138 D HN 0.075 nan 8.370 nan 0.000 0.448 139 F N 0.469 120.418 119.950 -0.001 0.000 2.171 139 F HA -0.022 4.505 4.527 -0.000 0.000 0.300 139 F C 2.466 178.266 175.800 0.000 0.000 1.090 139 F CA 1.513 59.513 58.000 -0.000 0.000 1.293 139 F CB -0.220 38.780 39.000 -0.000 0.000 1.013 139 F HN 0.022 nan 8.300 nan 0.000 0.486 140 E N -0.138 120.197 120.200 0.226 0.000 2.051 140 E HA -0.244 4.106 4.350 -0.000 0.000 0.192 140 E C 2.157 178.797 176.600 0.067 0.000 0.991 140 E CA 1.640 58.120 56.400 0.132 0.000 0.799 140 E CB -0.136 29.618 29.700 0.090 0.000 0.748 140 E HN 0.471 nan 8.360 nan 0.000 0.449 141 Q N -0.228 119.592 119.800 0.035 0.000 2.084 141 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 141 Q C 2.311 178.293 176.000 -0.031 0.000 0.978 141 Q CA 1.246 57.049 55.803 -0.001 0.000 0.844 141 Q CB -0.119 28.613 28.738 -0.011 0.000 0.898 141 Q HN 0.218 nan 8.270 nan 0.000 0.426 142 R N 0.414 120.868 120.500 -0.078 0.000 2.105 142 R HA -0.132 4.208 4.340 -0.000 0.000 0.239 142 R C 2.274 178.527 176.300 -0.078 0.000 1.135 142 R CA 1.032 57.053 56.100 -0.131 0.000 0.967 142 R CB -0.411 29.706 30.300 -0.304 0.000 0.861 142 R HN 0.297 nan 8.270 nan 0.000 0.442 143 L N 0.714 121.925 121.223 -0.020 0.000 2.072 143 L HA -0.140 4.200 4.340 -0.000 0.000 0.205 143 L C 2.000 178.881 176.870 0.018 0.000 1.079 143 L CA 0.941 55.798 54.840 0.028 0.000 0.752 143 L CB -0.461 41.652 42.059 0.091 0.000 0.906 143 L HN 0.145 nan 8.230 nan 0.000 0.436 144 N N 0.043 118.752 118.700 0.016 0.000 2.104 144 N HA -0.220 4.520 4.740 -0.000 0.000 0.190 144 N C 1.847 177.358 175.510 0.001 0.000 1.024 144 N CA 1.309 54.366 53.050 0.011 0.000 0.853 144 N CB -0.199 38.294 38.487 0.010 0.000 1.008 144 N HN 0.429 nan 8.380 nan 0.000 0.424 145 Q N -0.189 119.604 119.800 -0.013 0.000 2.172 145 Q HA 0.092 4.432 4.340 -0.000 0.000 0.200 145 Q C 1.969 177.963 176.000 -0.011 0.000 0.964 145 Q CA 1.168 56.960 55.803 -0.019 0.000 0.855 145 Q CB -0.029 28.687 28.738 -0.036 0.000 0.918 145 Q HN 0.389 nan 8.270 nan 0.000 0.444 146 A N 0.936 123.750 122.820 -0.009 0.000 1.897 146 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 146 A C 2.014 179.609 177.584 0.018 0.000 1.181 146 A CA 0.816 52.853 52.037 0.001 0.000 0.620 146 A CB -0.507 18.491 19.000 -0.003 0.000 0.821 146 A HN 0.264 nan 8.150 nan 0.000 0.443 147 I N -0.068 120.514 120.570 0.020 0.000 2.264 147 I HA -0.298 3.872 4.170 -0.000 0.000 0.248 147 I C 2.441 178.580 176.117 0.037 0.000 1.111 147 I CA 1.697 63.014 61.300 0.028 0.000 1.382 147 I CB -0.411 37.604 38.000 0.026 0.000 1.060 147 I HN 0.433 nan 8.210 nan 0.000 0.418 148 E N 0.443 120.661 120.200 0.031 0.000 2.072 148 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 148 E C 2.374 179.024 176.600 0.083 0.000 0.985 148 E CA 0.822 57.248 56.400 0.043 0.000 0.801 148 E CB -0.055 29.651 29.700 0.010 0.000 0.750 148 E HN 0.447 nan 8.360 nan 0.000 0.452 149 R N 0.734 121.274 120.500 0.067 0.000 2.066 149 R HA -0.070 4.270 4.340 -0.000 0.000 0.232 149 R C 2.226 178.617 176.300 0.151 0.000 1.131 149 R CA 1.142 57.309 56.100 0.112 0.000 0.955 149 R CB -0.326 30.010 30.300 0.061 0.000 0.851 149 R HN 0.224 nan 8.270 nan 0.000 0.432 150 N N 0.370 119.124 118.700 0.089 0.000 2.043 150 N HA -0.181 4.559 4.740 -0.000 0.000 0.193 150 N C 1.808 177.359 175.510 0.068 0.000 1.037 150 N CA 1.291 54.381 53.050 0.067 0.000 0.851 150 N CB -0.081 38.431 38.487 0.042 0.000 1.027 150 N HN 0.211 nan 8.380 nan 0.000 0.422 151 A N 0.583 123.450 122.820 0.077 0.000 1.978 151 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 151 A C 1.908 179.550 177.584 0.098 0.000 1.170 151 A CA 1.014 53.093 52.037 0.070 0.000 0.636 151 A CB -0.748 18.293 19.000 0.068 0.000 0.810 151 A HN 0.446 nan 8.150 nan 0.000 0.448 152 F N -0.154 119.795 119.950 -0.002 0.000 2.128 152 F HA -0.041 4.486 4.527 0.000 0.000 0.295 152 F C 1.787 177.586 175.800 -0.002 0.000 1.100 152 F CA 1.562 59.561 58.000 -0.002 0.000 1.260 152 F CB -0.346 38.652 39.000 -0.003 0.000 1.009 152 F HN 0.177 nan 8.300 nan 0.000 0.476 153 L N 0.929 122.110 121.223 -0.070 0.000 2.083 153 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 153 L C 2.402 179.175 176.870 -0.161 0.000 1.083 153 L CA 2.038 56.776 54.840 -0.170 0.000 0.752 153 L CB -0.984 41.066 42.059 -0.016 0.000 0.899 153 L HN 0.350 nan 8.230 nan 0.000 0.433 154 E N -1.110 119.039 120.200 -0.086 0.000 2.085 154 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 154 E C 2.041 178.579 176.600 -0.103 0.000 0.994 154 E CA 1.479 57.838 56.400 -0.068 0.000 0.801 154 E CB 0.005 29.688 29.700 -0.029 0.000 0.743 154 E HN 0.593 nan 8.360 nan 0.000 0.453 155 S N 0.642 116.256 115.700 -0.144 0.000 2.368 155 S HA -0.147 4.323 4.470 -0.000 0.000 0.224 155 S C 1.706 176.175 174.600 -0.217 0.000 1.029 155 S CA 1.035 59.138 58.200 -0.162 0.000 0.988 155 S CB -0.223 62.880 63.200 -0.160 0.000 0.838 155 S HN 0.323 nan 8.310 nan 0.000 0.462 156 E N 0.971 120.959 120.200 -0.353 0.000 2.118 156 E HA -0.101 4.249 4.350 -0.000 0.000 0.195 156 E C 1.970 178.471 176.600 -0.165 0.000 0.992 156 E CA 0.878 57.097 56.400 -0.302 0.000 0.804 156 E CB -0.283 29.187 29.700 -0.383 0.000 0.741 156 E HN 0.462 nan 8.360 nan 0.000 0.458 157 L N 0.435 121.574 121.223 -0.139 0.000 2.131 157 L HA -0.132 4.208 4.340 -0.000 0.000 0.206 157 L C 2.192 179.021 176.870 -0.068 0.000 1.087 157 L CA 0.876 55.665 54.840 -0.085 0.000 0.767 157 L CB -0.258 41.761 42.059 -0.067 0.000 0.917 157 L HN 0.058 nan 8.230 nan 0.000 0.441 158 D N 0.191 120.548 120.400 -0.072 0.000 2.117 158 D HA -0.232 4.408 4.640 -0.000 0.000 0.198 158 D C 2.020 178.291 176.300 -0.049 0.000 0.982 158 D CA 0.961 54.930 54.000 -0.052 0.000 0.828 158 D CB 0.258 41.029 40.800 -0.047 0.000 0.967 158 D HN 0.171 nan 8.370 nan 0.000 0.464 159 E N 0.542 120.705 120.200 -0.062 0.000 2.070 159 E HA -0.263 4.087 4.350 -0.000 0.000 0.197 159 E C 1.757 178.332 176.600 -0.041 0.000 1.004 159 E CA 1.972 58.341 56.400 -0.052 0.000 0.805 159 E CB -0.169 29.490 29.700 -0.068 0.000 0.744 159 E HN 0.255 nan 8.360 nan 0.000 0.451 160 K N 0.339 120.711 120.400 -0.047 0.000 2.400 160 K HA 0.039 4.359 4.320 -0.000 0.000 0.194 160 K C 1.926 178.508 176.600 -0.030 0.000 1.033 160 K CA 1.105 57.371 56.287 -0.036 0.000 1.021 160 K CB 0.029 32.505 32.500 -0.039 0.000 0.808 160 K HN 0.232 nan 8.250 nan 0.000 0.505 161 E N 0.661 120.843 120.200 -0.031 0.000 2.051 161 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 161 E C 1.265 177.853 176.600 -0.020 0.000 0.991 161 E CA 1.468 57.854 56.400 -0.024 0.000 0.799 161 E CB -0.030 29.655 29.700 -0.024 0.000 0.748 161 E HN 0.422 nan 8.360 nan 0.000 0.449 162 S N 0.740 116.428 115.700 -0.021 0.000 2.382 162 S HA -0.099 4.371 4.470 -0.000 0.000 0.228 162 S C 1.942 176.533 174.600 -0.014 0.000 1.027 162 S CA 0.691 58.881 58.200 -0.016 0.000 0.991 162 S CB -0.149 63.041 63.200 -0.016 0.000 0.823 162 S HN 0.280 nan 8.310 nan 0.000 0.469 163 L N 0.749 121.962 121.223 -0.016 0.000 2.093 163 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 163 L C 2.043 178.906 176.870 -0.012 0.000 1.085 163 L CA 1.041 55.873 54.840 -0.014 0.000 0.755 163 L CB -0.392 41.658 42.059 -0.015 0.000 0.904 163 L HN 0.308 nan 8.230 nan 0.000 0.435 164 L N -1.429 119.786 121.223 -0.013 0.000 2.240 164 L HA -0.117 4.223 4.340 -0.000 0.000 0.211 164 L C 2.358 179.222 176.870 -0.010 0.000 1.106 164 L CA 0.258 55.091 54.840 -0.011 0.000 0.793 164 L CB -0.272 41.779 42.059 -0.012 0.000 0.927 164 L HN 0.042 nan 8.230 nan 0.000 0.446 165 V N -0.288 119.620 119.914 -0.010 0.000 2.427 165 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 165 V C 2.681 178.771 176.094 -0.007 0.000 1.051 165 V CA 1.909 64.204 62.300 -0.009 0.000 1.048 165 V CB -0.536 31.282 31.823 -0.009 0.000 0.666 165 V HN 0.639 nan 8.190 nan 0.000 0.456 166 S N -0.446 115.250 115.700 -0.008 0.000 2.382 166 S HA -0.084 4.386 4.470 -0.000 0.000 0.228 166 S C 1.126 175.723 174.600 -0.006 0.000 1.027 166 S CA 0.864 59.060 58.200 -0.006 0.000 0.991 166 S CB -0.656 62.540 63.200 -0.006 0.000 0.823 166 S HN 0.286 nan 8.310 nan 0.000 0.469 167 V N 0.000 119.910 119.914 -0.006 0.000 2.409 167 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 167 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 167 V CB 0.000 31.820 31.823 -0.006 0.000 1.184 167 V HN 0.000 nan 8.190 nan 0.000 0.556