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 2i6o_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYWVRRKTIG GSGLPYTENE ILEWRKEGVK RVLVLPEDWE IEESWGDKDY DATA SEQUENCE YLSILKKNGL QPLHIPIPDG GVPSDSQFLT IMKWLLSEKE GNLVHSVGGI DATA SEQUENCE GRTGTILASY LILTEGLEVE SAIDEVRLVR PGAVQTYEQE MFLLRVEGMR DATA SEQUENCE KSWLKNIY 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 0.000 176.210 176.300 -0.151 0.000 1.140 1 M CA 0.000 55.205 55.300 -0.159 0.000 0.988 1 M CB 0.000 32.458 32.600 -0.236 0.000 1.302 2 Y N 0.386 120.522 120.300 -0.273 0.000 2.492 2 Y HA 0.778 5.292 4.550 -0.059 0.000 0.346 2 Y C -2.094 173.655 175.900 -0.252 0.000 0.997 2 Y CA -1.168 56.815 58.100 -0.195 0.000 1.025 2 Y CB 0.888 39.309 38.460 -0.065 0.000 1.263 2 Y HN 0.671 nan 8.280 nan 0.000 0.454 3 W N 2.784 124.143 121.300 0.098 0.000 2.390 3 W HA 0.572 5.197 4.660 -0.058 0.000 0.312 3 W C 0.258 176.848 176.519 0.118 0.000 1.123 3 W CA -0.739 56.625 57.345 0.031 0.000 1.202 3 W CB 2.069 31.535 29.460 0.011 0.000 1.251 3 W HN 0.511 nan 8.180 nan 0.000 0.511 4 V N 2.905 123.043 119.914 0.373 0.000 2.685 4 V HA 0.100 4.186 4.120 -0.058 0.000 0.244 4 V C 0.753 176.966 176.094 0.198 0.000 1.054 4 V CA 1.010 63.468 62.300 0.262 0.000 1.076 4 V CB -0.323 31.626 31.823 0.211 0.000 0.725 4 V HN 0.303 nan 8.190 nan 0.000 0.467 5 R N 0.985 121.599 120.500 0.190 0.000 2.467 5 R HA 0.381 4.686 4.340 -0.058 0.000 0.299 5 R C -0.454 175.824 176.300 -0.037 0.000 1.120 5 R CA -0.907 55.243 56.100 0.083 0.000 0.940 5 R CB 1.054 31.402 30.300 0.081 0.000 1.161 5 R HN 0.153 nan 8.270 nan 0.000 0.506 6 R N 3.335 123.767 120.500 -0.114 0.000 2.870 6 R HA -0.202 4.103 4.340 -0.058 0.000 0.283 6 R C 0.265 176.081 176.300 -0.808 0.000 0.805 6 R CA 0.935 56.780 56.100 -0.425 0.000 1.110 6 R CB -0.019 30.132 30.300 -0.248 0.000 0.900 6 R HN 0.503 nan 8.270 nan 0.000 0.406 7 K N 1.363 120.639 120.400 -1.872 0.000 3.363 7 K HA -0.266 4.019 4.320 -0.058 0.000 0.313 7 K C 0.590 176.608 176.600 -0.970 0.000 1.259 7 K CA 2.042 57.288 56.287 -1.734 0.000 0.942 7 K CB -1.855 30.186 32.500 -0.764 0.000 1.229 7 K HN 0.775 nan 8.250 nan 0.000 0.440 8 T N -0.216 113.955 114.554 -0.638 0.000 3.087 8 T HA 0.361 4.676 4.350 -0.058 0.000 0.237 8 T C 0.737 175.436 174.700 -0.002 0.000 0.990 8 T CA 0.659 62.636 62.100 -0.205 0.000 1.160 8 T CB 0.472 69.277 68.868 -0.105 0.000 0.923 8 T HN 0.320 nan 8.240 nan 0.000 0.442 9 I N 0.908 121.553 120.570 0.125 0.000 2.610 9 I HA 0.615 4.750 4.170 -0.058 0.000 0.289 9 I C -1.034 175.249 176.117 0.277 0.000 1.163 9 I CA -0.528 60.844 61.300 0.120 0.000 1.044 9 I CB 1.704 39.520 38.000 -0.307 0.000 1.251 9 I HN 0.354 nan 8.210 nan 0.000 0.424 10 G N 3.807 112.633 108.800 0.043 0.000 2.866 10 G HA2 0.823 4.748 3.960 -0.058 0.000 0.289 10 G HA3 0.823 4.748 3.960 -0.058 0.000 0.289 10 G C -1.227 173.352 174.900 -0.536 0.000 1.396 10 G CA -0.566 44.362 45.100 -0.285 0.000 0.848 10 G HN 0.834 nan 8.290 nan 0.000 0.515 11 G N -1.624 106.561 108.800 -1.025 0.000 2.680 11 G HA2 0.739 4.664 3.960 -0.058 0.000 0.290 11 G HA3 0.739 4.664 3.960 -0.058 0.000 0.290 11 G C -1.119 173.114 174.900 -1.112 0.000 1.355 11 G CA 0.212 44.720 45.100 -0.986 0.000 0.903 11 G HN 1.413 nan 8.290 nan 0.000 0.474 12 S N -1.882 113.525 115.700 -0.489 0.000 2.615 12 S HA 0.731 5.166 4.470 -0.058 0.000 0.268 12 S C 0.169 174.790 174.600 0.035 0.000 1.146 12 S CA 0.236 58.303 58.200 -0.222 0.000 0.818 12 S CB 0.950 63.955 63.200 -0.325 0.000 1.111 12 S HN 1.508 nan 8.310 nan 0.000 0.465 13 G N 0.396 109.259 108.800 0.104 0.000 2.531 13 G HA2 0.557 4.482 3.960 -0.058 0.000 0.281 13 G HA3 0.557 4.482 3.960 -0.058 0.000 0.281 13 G C -0.751 174.193 174.900 0.074 0.000 1.382 13 G CA -0.656 44.514 45.100 0.118 0.000 1.045 13 G HN 0.843 nan 8.290 nan 0.000 0.533 14 L N 2.267 123.520 121.223 0.049 0.000 2.315 14 L HA 0.398 4.703 4.340 -0.058 0.000 0.283 14 L C -1.646 175.250 176.870 0.044 0.000 1.089 14 L CA -1.810 53.000 54.840 -0.051 0.000 0.833 14 L CB 0.467 42.538 42.059 0.020 0.000 1.170 14 L HN 0.239 nan 8.230 nan 0.000 0.442 15 P HA -0.029 nan 4.420 nan 0.000 0.272 15 P C -0.437 177.039 177.300 0.293 0.000 1.223 15 P CA 0.137 63.309 63.100 0.119 0.000 0.784 15 P CB 0.608 32.241 31.700 -0.112 0.000 0.923 16 Y N 0.950 121.221 120.300 -0.048 0.000 2.524 16 Y HA 0.042 4.556 4.550 -0.060 0.000 0.270 16 Y C 1.056 176.648 175.900 -0.512 0.000 1.094 16 Y CA 0.504 58.424 58.100 -0.299 0.000 1.276 16 Y CB 0.827 39.146 38.460 -0.235 0.000 1.130 16 Y HN 0.442 nan 8.280 nan 0.000 0.536 17 T N -3.291 111.146 114.554 -0.195 0.000 2.901 17 T HA 0.255 4.570 4.350 -0.058 0.000 0.293 17 T C 0.319 175.090 174.700 0.117 0.000 1.084 17 T CA -0.761 61.211 62.100 -0.214 0.000 1.008 17 T CB 1.867 70.623 68.868 -0.186 0.000 1.170 17 T HN 0.169 nan 8.240 nan 0.000 0.509 18 E N 0.328 120.639 120.200 0.185 0.000 2.204 18 E HA -0.134 4.181 4.350 -0.058 0.000 0.194 18 E C 1.802 178.383 176.600 -0.032 0.000 0.989 18 E CA 0.783 57.260 56.400 0.129 0.000 0.824 18 E CB -0.160 29.611 29.700 0.119 0.000 0.756 18 E HN 0.729 nan 8.360 nan 0.000 0.477 19 N N 0.799 119.475 118.700 -0.040 0.000 2.272 19 N HA -0.194 4.512 4.740 -0.058 0.000 0.185 19 N C 1.594 177.033 175.510 -0.119 0.000 1.014 19 N CA 0.685 53.697 53.050 -0.063 0.000 0.870 19 N CB 0.171 38.631 38.487 -0.045 0.000 0.975 19 N HN 0.169 nan 8.380 nan 0.000 0.433 20 E N -0.013 120.083 120.200 -0.174 0.000 2.150 20 E HA -0.119 4.196 4.350 -0.058 0.000 0.193 20 E C 1.674 177.888 176.600 -0.642 0.000 0.985 20 E CA 0.496 56.709 56.400 -0.311 0.000 0.814 20 E CB 0.196 29.720 29.700 -0.292 0.000 0.752 20 E HN 0.426 nan 8.360 nan 0.000 0.466 21 I N 0.888 121.096 120.570 -0.604 0.000 2.394 21 I HA -0.216 3.919 4.170 -0.058 0.000 0.251 21 I C 2.223 178.205 176.117 -0.226 0.000 1.136 21 I CA 1.159 62.070 61.300 -0.648 0.000 1.425 21 I CB -0.874 36.905 38.000 -0.369 0.000 1.079 21 I HN 0.192 nan 8.210 nan 0.000 0.425 22 L N 0.188 121.326 121.223 -0.142 0.000 2.093 22 L HA -0.159 4.146 4.340 -0.058 0.000 0.208 22 L C 2.574 179.451 176.870 0.012 0.000 1.085 22 L CA 1.048 55.867 54.840 -0.035 0.000 0.755 22 L CB -0.539 41.502 42.059 -0.030 0.000 0.904 22 L HN 0.199 nan 8.230 nan 0.000 0.435 23 E N -0.392 119.795 120.200 -0.021 0.000 2.106 23 E HA -0.203 4.112 4.350 -0.058 0.000 0.192 23 E C 2.039 178.753 176.600 0.190 0.000 0.984 23 E CA 1.053 57.489 56.400 0.059 0.000 0.806 23 E CB -0.198 29.521 29.700 0.032 0.000 0.750 23 E HN 0.506 nan 8.360 nan 0.000 0.458 24 W N 1.629 122.922 121.300 -0.013 0.000 2.335 24 W HA -0.105 4.518 4.660 -0.062 0.000 0.311 24 W C 2.372 178.899 176.519 0.014 0.000 1.213 24 W CA 0.665 57.987 57.345 -0.037 0.000 1.274 24 W CB -1.054 28.375 29.460 -0.051 0.000 1.148 24 W HN 0.121 nan 8.180 nan 0.000 0.498 25 R N 0.296 120.956 120.500 0.267 0.000 2.091 25 R HA -0.163 4.142 4.340 -0.058 0.000 0.238 25 R C 2.106 178.498 176.300 0.152 0.000 1.136 25 R CA 1.717 57.923 56.100 0.176 0.000 0.959 25 R CB -0.551 29.818 30.300 0.115 0.000 0.856 25 R HN 0.174 nan 8.270 nan 0.000 0.437 26 K N 0.391 120.873 120.400 0.137 0.000 2.152 26 K HA -0.131 4.154 4.320 -0.058 0.000 0.206 26 K C 1.656 178.350 176.600 0.157 0.000 1.048 26 K CA 0.989 57.348 56.287 0.120 0.000 0.933 26 K CB 0.063 32.621 32.500 0.098 0.000 0.721 26 K HN 0.144 nan 8.250 nan 0.000 0.447 27 E N -0.561 119.763 120.200 0.207 0.000 2.482 27 E HA -0.023 4.292 4.350 -0.058 0.000 0.196 27 E C 1.112 177.968 176.600 0.427 0.000 1.047 27 E CA 0.728 57.310 56.400 0.304 0.000 0.869 27 E CB 0.587 30.441 29.700 0.256 0.000 0.836 27 E HN 0.534 nan 8.360 nan 0.000 0.520 28 G N 0.600 109.583 108.800 0.306 0.000 2.163 28 G HA2 -0.246 3.680 3.960 -0.058 0.000 0.213 28 G HA3 -0.246 3.680 3.960 -0.058 0.000 0.213 28 G C 0.353 175.446 174.900 0.321 0.000 0.991 28 G CA 0.148 45.410 45.100 0.271 0.000 0.653 28 G HN 0.148 nan 8.290 nan 0.000 0.518 29 V N 0.782 120.879 119.914 0.305 0.000 2.572 29 V HA 0.349 4.434 4.120 -0.058 0.000 0.291 29 V C 1.302 177.486 176.094 0.149 0.000 1.039 29 V CA 1.238 63.659 62.300 0.202 0.000 1.055 29 V CB 1.435 33.278 31.823 0.034 0.000 0.969 29 V HN 0.428 nan 8.190 nan 0.000 0.482 30 K N 3.547 124.013 120.400 0.111 0.000 2.462 30 K HA 0.330 4.616 4.320 -0.058 0.000 0.201 30 K C 0.272 176.913 176.600 0.068 0.000 1.268 30 K CA -0.119 56.212 56.287 0.074 0.000 0.933 30 K CB 0.815 33.336 32.500 0.035 0.000 1.162 30 K HN 0.533 nan 8.250 nan 0.000 0.527 31 R N 1.014 121.556 120.500 0.069 0.000 2.750 31 R HA 0.526 4.831 4.340 -0.058 0.000 0.281 31 R C -1.221 175.183 176.300 0.173 0.000 0.972 31 R CA -0.762 55.419 56.100 0.135 0.000 0.912 31 R CB 2.712 33.023 30.300 0.019 0.000 1.187 31 R HN -0.213 nan 8.270 nan 0.000 0.464 32 V N 3.095 123.167 119.914 0.262 0.000 2.525 32 V HA 0.280 4.365 4.120 -0.058 0.000 0.299 32 V C -1.035 175.118 176.094 0.099 0.000 1.034 32 V CA -0.866 61.517 62.300 0.138 0.000 0.863 32 V CB 1.784 33.676 31.823 0.115 0.000 0.999 32 V HN 0.503 nan 8.190 nan 0.000 0.423 33 L N 6.956 128.198 121.223 0.032 0.000 2.261 33 L HA 0.554 4.859 4.340 -0.058 0.000 0.289 33 L C -0.243 176.475 176.870 -0.252 0.000 1.059 33 L CA 0.212 54.956 54.840 -0.159 0.000 0.816 33 L CB 1.271 43.290 42.059 -0.067 0.000 1.191 33 L HN 0.472 nan 8.230 nan 0.000 0.431 34 V N 7.407 127.153 119.914 -0.280 0.000 2.385 34 V HA 0.168 4.253 4.120 -0.058 0.000 0.269 34 V C 1.130 177.107 176.094 -0.195 0.000 1.043 34 V CA -0.201 61.871 62.300 -0.379 0.000 0.906 34 V CB 1.006 32.720 31.823 -0.182 0.000 0.995 34 V HN 0.801 nan 8.190 nan 0.000 0.467 35 L N 5.378 126.427 121.223 -0.291 0.000 2.463 35 L HA 0.209 4.514 4.340 -0.058 0.000 0.219 35 L C -1.502 175.325 176.870 -0.071 0.000 1.088 35 L CA -0.236 54.522 54.840 -0.137 0.000 0.849 35 L CB -0.342 41.637 42.059 -0.133 0.000 1.012 35 L HN 0.487 nan 8.230 nan 0.000 0.468 36 P HA 0.042 nan 4.420 nan 0.000 0.272 36 P C -0.498 176.797 177.300 -0.007 0.000 1.230 36 P CA 0.047 63.097 63.100 -0.083 0.000 0.788 36 P CB 0.782 32.416 31.700 -0.109 0.000 0.949 37 E N 0.687 120.789 120.200 -0.163 0.000 2.392 37 E HA -0.010 4.306 4.350 -0.058 0.000 0.256 37 E C 0.768 177.303 176.600 -0.108 0.000 1.145 37 E CA -0.416 55.924 56.400 -0.099 0.000 0.929 37 E CB 0.267 29.906 29.700 -0.103 0.000 0.998 37 E HN 0.386 nan 8.360 nan 0.000 0.442 38 D N 1.574 122.030 120.400 0.093 0.000 2.126 38 D HA -0.228 4.377 4.640 -0.058 0.000 0.190 38 D C 1.807 178.158 176.300 0.085 0.000 1.001 38 D CA 1.508 55.589 54.000 0.135 0.000 0.841 38 D CB -0.328 40.590 40.800 0.197 0.000 0.949 38 D HN 0.674 nan 8.370 nan 0.000 0.446 39 W N 1.594 122.942 121.300 0.080 0.000 2.342 39 W HA -0.125 4.487 4.660 -0.080 0.000 0.297 39 W C 1.493 178.051 176.519 0.066 0.000 1.213 39 W CA 0.873 58.257 57.345 0.064 0.000 1.251 39 W CB -1.000 28.488 29.460 0.047 0.000 1.136 39 W HN 0.078 nan 8.180 nan 0.000 0.526 40 E N 0.976 120.681 120.200 -0.824 0.000 2.077 40 E HA -0.164 4.151 4.350 -0.058 0.000 0.193 40 E C 2.311 178.766 176.600 -0.242 0.000 0.989 40 E CA 1.809 57.757 56.400 -0.754 0.000 0.800 40 E CB -0.313 28.805 29.700 -0.970 0.000 0.746 40 E HN 0.309 nan 8.360 nan 0.000 0.452 41 I N 1.221 121.692 120.570 -0.166 0.000 2.202 41 I HA -0.230 3.905 4.170 -0.058 0.000 0.242 41 I C 2.194 178.364 176.117 0.088 0.000 1.091 41 I CA 1.114 62.379 61.300 -0.059 0.000 1.368 41 I CB -0.249 37.694 38.000 -0.095 0.000 1.058 41 I HN 0.070 nan 8.210 nan 0.000 0.410 42 E N 0.560 120.821 120.200 0.101 0.000 2.118 42 E HA -0.296 4.020 4.350 -0.058 0.000 0.195 42 E C 1.964 178.651 176.600 0.144 0.000 0.992 42 E CA 1.288 57.779 56.400 0.151 0.000 0.804 42 E CB -0.109 29.686 29.700 0.158 0.000 0.741 42 E HN 0.349 nan 8.360 nan 0.000 0.458 43 E N 0.629 120.911 120.200 0.136 0.000 2.118 43 E HA -0.157 4.158 4.350 -0.058 0.000 0.195 43 E C 1.778 178.432 176.600 0.091 0.000 0.992 43 E CA 1.605 58.082 56.400 0.129 0.000 0.804 43 E CB 0.012 29.802 29.700 0.151 0.000 0.741 43 E HN 0.009 nan 8.360 nan 0.000 0.458 44 S N -1.591 114.165 115.700 0.093 0.000 2.460 44 S HA 0.049 4.484 4.470 -0.058 0.000 0.226 44 S C 1.148 175.680 174.600 -0.114 0.000 1.057 44 S CA 0.489 58.721 58.200 0.054 0.000 0.948 44 S CB -0.216 63.026 63.200 0.070 0.000 0.822 44 S HN 0.413 nan 8.310 nan 0.000 0.512 45 W N 1.061 122.352 121.300 -0.015 0.000 2.872 45 W HA 0.389 5.015 4.660 -0.056 0.000 0.266 45 W C 1.809 178.305 176.519 -0.038 0.000 1.276 45 W CA 0.431 57.766 57.345 -0.018 0.000 1.471 45 W CB -0.130 29.364 29.460 0.057 0.000 1.071 45 W HN 0.457 nan 8.180 nan 0.000 0.619 46 G N -0.509 108.389 108.800 0.164 0.000 2.258 46 G HA2 -0.253 3.672 3.960 -0.058 0.000 0.233 46 G HA3 -0.253 3.672 3.960 -0.058 0.000 0.233 46 G C -0.157 174.809 174.900 0.109 0.000 1.006 46 G CA 0.270 45.419 45.100 0.081 0.000 0.620 46 G HN 0.274 nan 8.290 nan 0.000 0.511 47 D N -0.759 119.753 120.400 0.186 0.000 2.878 47 D HA 0.269 4.874 4.640 -0.058 0.000 0.211 47 D C 0.898 177.333 176.300 0.226 0.000 1.271 47 D CA -0.373 53.736 54.000 0.181 0.000 0.845 47 D CB 1.273 42.171 40.800 0.163 0.000 1.679 47 D HN -0.025 nan 8.370 nan 0.000 0.536 48 K N 2.626 123.122 120.400 0.158 0.000 2.001 48 K HA -0.123 4.162 4.320 -0.058 0.000 0.208 48 K C 0.745 177.396 176.600 0.085 0.000 1.048 48 K CA 1.340 57.696 56.287 0.114 0.000 0.932 48 K CB 0.019 32.571 32.500 0.086 0.000 0.715 48 K HN 0.425 nan 8.250 nan 0.000 0.437 49 D N -0.281 120.169 120.400 0.083 0.000 2.178 49 D HA -0.161 4.444 4.640 -0.058 0.000 0.201 49 D C 1.738 178.047 176.300 0.015 0.000 0.980 49 D CA 0.819 54.838 54.000 0.032 0.000 0.842 49 D CB -0.341 40.486 40.800 0.046 0.000 0.948 49 D HN 0.294 nan 8.370 nan 0.000 0.472 50 Y N 0.127 120.427 120.300 0.000 0.000 2.181 50 Y HA -0.320 4.194 4.550 -0.061 0.000 0.288 50 Y C 2.270 178.117 175.900 -0.089 0.000 1.146 50 Y CA 1.453 59.550 58.100 -0.005 0.000 1.164 50 Y CB -0.464 38.038 38.460 0.071 0.000 0.982 50 Y HN -0.012 nan 8.280 nan 0.000 0.515 51 Y N 0.426 120.643 120.300 -0.138 0.000 2.145 51 Y HA -0.252 4.259 4.550 -0.065 0.000 0.286 51 Y C 2.026 177.623 175.900 -0.504 0.000 1.145 51 Y CA 1.945 59.712 58.100 -0.555 0.000 1.148 51 Y CB -0.743 37.322 38.460 -0.658 0.000 0.981 51 Y HN 0.174 nan 8.280 nan 0.000 0.507 52 L N -0.087 120.830 121.223 -0.510 0.000 2.083 52 L HA -0.220 4.085 4.340 -0.058 0.000 0.209 52 L C 2.742 179.351 176.870 -0.435 0.000 1.083 52 L CA 1.689 56.220 54.840 -0.515 0.000 0.752 52 L CB -0.948 40.942 42.059 -0.282 0.000 0.899 52 L HN 0.395 nan 8.230 nan 0.000 0.433 53 S N -0.225 115.250 115.700 -0.375 0.000 2.402 53 S HA -0.154 4.281 4.470 -0.058 0.000 0.229 53 S C 1.889 176.249 174.600 -0.399 0.000 1.021 53 S CA 0.706 58.710 58.200 -0.326 0.000 0.974 53 S CB -0.450 62.581 63.200 -0.283 0.000 0.800 53 S HN 0.204 nan 8.310 nan 0.000 0.484 54 I N 1.808 122.035 120.570 -0.572 0.000 2.394 54 I HA 0.044 4.180 4.170 -0.058 0.000 0.251 54 I C 2.218 178.092 176.117 -0.405 0.000 1.136 54 I CA 0.658 61.644 61.300 -0.523 0.000 1.425 54 I CB -0.507 37.112 38.000 -0.636 0.000 1.079 54 I HN 0.324 nan 8.210 nan 0.000 0.425 55 L N -0.461 120.473 121.223 -0.482 0.000 2.056 55 L HA -0.213 4.092 4.340 -0.058 0.000 0.207 55 L C 2.433 179.192 176.870 -0.186 0.000 1.078 55 L CA 1.314 55.959 54.840 -0.326 0.000 0.749 55 L CB -0.621 41.219 42.059 -0.365 0.000 0.901 55 L HN 0.134 nan 8.230 nan 0.000 0.433 56 K N 0.182 120.465 120.400 -0.194 0.000 2.057 56 K HA -0.211 4.074 4.320 -0.058 0.000 0.206 56 K C 2.162 178.699 176.600 -0.105 0.000 1.050 56 K CA 1.156 57.372 56.287 -0.119 0.000 0.935 56 K CB -0.104 32.326 32.500 -0.116 0.000 0.715 56 K HN 0.149 nan 8.250 nan 0.000 0.439 57 K N 1.425 121.740 120.400 -0.142 0.000 2.103 57 K HA -0.158 4.127 4.320 -0.058 0.000 0.207 57 K C 0.756 177.308 176.600 -0.081 0.000 1.048 57 K CA 1.677 57.897 56.287 -0.112 0.000 0.930 57 K CB -0.049 32.364 32.500 -0.144 0.000 0.716 57 K HN 0.119 nan 8.250 nan 0.000 0.444 58 N N -0.500 118.147 118.700 -0.090 0.000 2.362 58 N HA 0.088 4.793 4.740 -0.058 0.000 0.211 58 N C 0.089 175.585 175.510 -0.024 0.000 1.170 58 N CA 0.468 53.485 53.050 -0.054 0.000 0.828 58 N CB 0.861 39.308 38.487 -0.065 0.000 1.034 58 N HN 0.418 nan 8.380 nan 0.000 0.475 59 G N 0.242 109.027 108.800 -0.025 0.000 2.153 59 G HA2 -0.277 3.648 3.960 -0.058 0.000 0.252 59 G HA3 -0.277 3.648 3.960 -0.058 0.000 0.252 59 G C -0.142 174.768 174.900 0.017 0.000 0.994 59 G CA -0.014 45.084 45.100 -0.003 0.000 0.698 59 G HN 0.256 nan 8.290 nan 0.000 0.521 60 L N -0.438 120.795 121.223 0.016 0.000 2.331 60 L HA 0.543 4.848 4.340 -0.058 0.000 0.275 60 L C 0.464 177.362 176.870 0.048 0.000 1.022 60 L CA -0.900 53.971 54.840 0.051 0.000 0.812 60 L CB 1.679 43.791 42.059 0.087 0.000 1.257 60 L HN 0.141 nan 8.230 nan 0.000 0.435 61 Q N 4.240 124.100 119.800 0.100 0.000 2.368 61 Q HA 0.363 4.668 4.340 -0.058 0.000 0.256 61 Q C -2.403 173.753 176.000 0.261 0.000 0.980 61 Q CA -1.601 54.299 55.803 0.163 0.000 0.887 61 Q CB 1.578 30.424 28.738 0.180 0.000 1.221 61 Q HN 0.285 nan 8.270 nan 0.000 0.458 62 P HA 0.416 nan 4.420 nan 0.000 0.289 62 P C -1.464 175.684 177.300 -0.253 0.000 1.293 62 P CA -0.824 62.262 63.100 -0.023 0.000 0.897 62 P CB 1.694 33.323 31.700 -0.119 0.000 1.166 63 L N 1.618 122.519 121.223 -0.538 0.000 2.439 63 L HA 0.400 4.705 4.340 -0.058 0.000 0.270 63 L C -0.847 175.779 176.870 -0.406 0.000 0.972 63 L CA -0.566 53.825 54.840 -0.748 0.000 0.836 63 L CB 1.337 42.358 42.059 -1.730 0.000 1.255 63 L HN 0.476 nan 8.230 nan 0.000 0.404 64 H N 6.496 125.362 119.070 -0.339 0.000 2.640 64 H HA 0.464 5.027 4.556 0.012 0.000 0.297 64 H C -1.032 174.168 175.328 -0.214 0.000 1.073 64 H CA -0.767 55.140 56.048 -0.235 0.000 1.305 64 H CB 0.887 30.561 29.762 -0.146 0.000 1.404 64 H HN 0.446 nan 8.280 nan 0.000 0.459 65 I N 8.357 128.812 120.570 -0.191 0.000 2.595 65 I HA 0.192 4.327 4.170 -0.058 0.000 0.275 65 I C -2.522 173.455 176.117 -0.234 0.000 1.092 65 I CA -2.584 58.569 61.300 -0.246 0.000 1.145 65 I CB 0.569 38.459 38.000 -0.183 0.000 1.276 65 I HN 0.517 nan 8.210 nan 0.000 0.497 66 P HA 0.152 nan 4.420 nan 0.000 0.261 66 P C -0.492 176.732 177.300 -0.126 0.000 1.203 66 P CA 0.247 63.202 63.100 -0.242 0.000 0.767 66 P CB 0.438 31.953 31.700 -0.308 0.000 0.785 67 I N 5.944 126.461 120.570 -0.087 0.000 2.465 67 I HA 0.352 4.487 4.170 -0.058 0.000 0.291 67 I C -2.289 173.808 176.117 -0.032 0.000 1.014 67 I CA -3.561 57.696 61.300 -0.071 0.000 1.093 67 I CB 1.469 39.412 38.000 -0.096 0.000 1.267 67 I HN 0.058 nan 8.210 nan 0.000 0.431 68 P HA -0.002 nan 4.420 nan 0.000 0.266 68 P C -0.331 176.996 177.300 0.045 0.000 1.195 68 P CA -0.055 63.082 63.100 0.060 0.000 0.768 68 P CB 0.475 32.211 31.700 0.061 0.000 0.838 69 D N 2.325 122.779 120.400 0.090 0.000 2.493 69 D HA 0.136 4.741 4.640 -0.058 0.000 0.240 69 D C 1.507 177.844 176.300 0.062 0.000 1.142 69 D CA 1.923 55.965 54.000 0.069 0.000 0.872 69 D CB -0.182 40.692 40.800 0.123 0.000 1.173 69 D HN 0.643 nan 8.370 nan 0.000 0.467 70 G N 2.188 111.010 108.800 0.037 0.000 2.184 70 G HA2 -0.177 3.748 3.960 -0.058 0.000 0.264 70 G HA3 -0.177 3.748 3.960 -0.058 0.000 0.264 70 G C 0.676 175.588 174.900 0.019 0.000 0.975 70 G CA 0.502 45.624 45.100 0.036 0.000 0.642 70 G HN 0.867 nan 8.290 nan 0.000 0.536 71 G N -1.460 107.338 108.800 -0.003 0.000 2.795 71 G HA2 0.915 4.840 3.960 -0.058 0.000 0.267 71 G HA3 0.915 4.840 3.960 -0.058 0.000 0.267 71 G C -0.034 174.799 174.900 -0.112 0.000 1.362 71 G CA 0.410 45.489 45.100 -0.035 0.000 1.048 71 G HN 1.595 nan 8.290 nan 0.000 0.547 72 V N -3.129 116.676 119.914 -0.181 0.000 3.130 72 V HA 0.825 4.910 4.120 -0.058 0.000 0.310 72 V C -2.663 173.211 176.094 -0.367 0.000 1.158 72 V CA -2.225 59.831 62.300 -0.406 0.000 1.029 72 V CB 1.952 33.404 31.823 -0.618 0.000 1.057 72 V HN 0.692 nan 8.190 nan 0.000 0.436 73 P HA 0.292 nan 4.420 nan 0.000 0.277 73 P C -0.036 177.184 177.300 -0.133 0.000 1.240 73 P CA 0.101 63.057 63.100 -0.240 0.000 0.798 73 P CB 1.321 32.926 31.700 -0.158 0.000 0.979 74 S N 0.711 116.415 115.700 0.007 0.000 2.634 74 S HA 0.095 4.530 4.470 -0.058 0.000 0.261 74 S C 0.918 175.659 174.600 0.236 0.000 1.271 74 S CA -0.260 57.998 58.200 0.097 0.000 0.985 74 S CB 0.114 63.363 63.200 0.081 0.000 0.968 74 S HN 0.348 nan 8.310 nan 0.000 0.568 75 D N 1.000 121.590 120.400 0.317 0.000 2.117 75 D HA -0.050 4.555 4.640 -0.058 0.000 0.197 75 D C 2.117 178.697 176.300 0.467 0.000 0.987 75 D CA 1.490 55.814 54.000 0.539 0.000 0.829 75 D CB -0.608 40.439 40.800 0.412 0.000 0.961 75 D HN 0.531 nan 8.370 nan 0.000 0.460 76 S N 0.421 116.278 115.700 0.261 0.000 2.368 76 S HA -0.156 4.279 4.470 -0.058 0.000 0.225 76 S C 1.929 176.630 174.600 0.167 0.000 1.030 76 S CA 0.885 59.196 58.200 0.185 0.000 0.999 76 S CB -0.132 63.133 63.200 0.107 0.000 0.844 76 S HN 0.362 nan 8.310 nan 0.000 0.459 77 Q N -0.527 119.362 119.800 0.147 0.000 2.119 77 Q HA -0.062 4.243 4.340 -0.058 0.000 0.201 77 Q C 1.892 177.985 176.000 0.155 0.000 0.972 77 Q CA 1.176 57.037 55.803 0.097 0.000 0.847 77 Q CB -0.243 28.521 28.738 0.044 0.000 0.903 77 Q HN 0.526 nan 8.270 nan 0.000 0.433 78 F N 1.234 121.224 119.950 0.066 0.000 2.186 78 F HA -0.179 4.307 4.527 -0.069 0.000 0.299 78 F C 1.881 177.711 175.800 0.050 0.000 1.090 78 F CA 0.794 58.804 58.000 0.017 0.000 1.307 78 F CB -0.296 38.679 39.000 -0.041 0.000 1.019 78 F HN 0.048 nan 8.300 nan 0.000 0.489 79 L N -0.020 121.293 121.223 0.151 0.000 2.046 79 L HA -0.165 4.140 4.340 -0.058 0.000 0.208 79 L C 2.225 179.091 176.870 -0.007 0.000 1.077 79 L CA 2.488 57.398 54.840 0.118 0.000 0.747 79 L CB -1.365 40.866 42.059 0.287 0.000 0.896 79 L HN 0.142 nan 8.230 nan 0.000 0.432 80 T N -0.000 114.575 114.554 0.036 0.000 2.746 80 T HA -0.156 4.159 4.350 -0.058 0.000 0.267 80 T C 1.991 176.708 174.700 0.029 0.000 1.039 80 T CA 2.019 64.137 62.100 0.030 0.000 1.142 80 T CB -0.337 68.542 68.868 0.019 0.000 0.866 80 T HN 0.322 nan 8.240 nan 0.000 0.444 81 I N 0.680 121.241 120.570 -0.014 0.000 2.179 81 I HA -0.181 3.954 4.170 -0.058 0.000 0.242 81 I C 2.527 178.654 176.117 0.018 0.000 1.088 81 I CA 1.084 62.392 61.300 0.015 0.000 1.357 81 I CB -0.287 37.732 38.000 0.031 0.000 1.051 81 I HN 0.211 nan 8.210 nan 0.000 0.409 82 M N 0.234 119.704 119.600 -0.216 0.000 2.175 82 M HA -0.178 4.267 4.480 -0.058 0.000 0.264 82 M C 2.181 178.422 176.300 -0.097 0.000 1.063 82 M CA 1.694 56.865 55.300 -0.216 0.000 1.119 82 M CB -0.989 31.312 32.600 -0.499 0.000 1.377 82 M HN 0.170 nan 8.290 nan 0.000 0.415 83 K N -1.100 119.260 120.400 -0.067 0.000 2.097 83 K HA -0.182 4.103 4.320 -0.058 0.000 0.205 83 K C 1.993 178.612 176.600 0.030 0.000 1.050 83 K CA 1.026 57.282 56.287 -0.051 0.000 0.938 83 K CB -0.228 32.259 32.500 -0.021 0.000 0.718 83 K HN 0.487 nan 8.250 nan 0.000 0.442 84 W N 1.905 123.161 121.300 -0.073 0.000 2.379 84 W HA -0.168 4.472 4.660 -0.034 0.000 0.307 84 W C 1.299 177.801 176.519 -0.029 0.000 1.200 84 W CA 1.163 58.480 57.345 -0.047 0.000 1.297 84 W CB -0.333 29.102 29.460 -0.042 0.000 1.140 84 W HN -0.018 nan 8.180 nan 0.000 0.507 85 L N 0.623 121.900 121.223 0.090 0.000 2.191 85 L HA -0.240 4.065 4.340 -0.058 0.000 0.212 85 L C 2.311 179.179 176.870 -0.004 0.000 1.103 85 L CA 0.634 55.483 54.840 0.016 0.000 0.769 85 L CB -0.800 41.383 42.059 0.207 0.000 0.908 85 L HN 0.002 nan 8.230 nan 0.000 0.438 86 L N -0.898 120.314 121.223 -0.019 0.000 2.477 86 L HA 0.006 4.311 4.340 -0.058 0.000 0.220 86 L C 2.681 179.486 176.870 -0.108 0.000 1.106 86 L CA 1.270 56.083 54.840 -0.046 0.000 0.851 86 L CB -0.587 41.389 42.059 -0.138 0.000 0.994 86 L HN 0.249 nan 8.230 nan 0.000 0.462 87 S N -1.383 114.220 115.700 -0.163 0.000 2.423 87 S HA -0.007 4.428 4.470 -0.058 0.000 0.231 87 S C 0.604 175.091 174.600 -0.188 0.000 1.014 87 S CA 0.592 58.691 58.200 -0.169 0.000 0.965 87 S CB -0.032 63.058 63.200 -0.183 0.000 0.785 87 S HN 0.331 nan 8.310 nan 0.000 0.495 88 E N 0.682 120.736 120.200 -0.242 0.000 2.343 88 E HA 0.270 4.585 4.350 -0.058 0.000 0.260 88 E C -0.063 176.443 176.600 -0.155 0.000 0.908 88 E CA -0.306 55.966 56.400 -0.213 0.000 0.814 88 E CB 1.773 31.287 29.700 -0.309 0.000 1.302 88 E HN 0.320 nan 8.360 nan 0.000 0.408 89 K N 2.105 122.454 120.400 -0.085 0.000 2.009 89 K HA -0.109 4.176 4.320 -0.058 0.000 0.210 89 K C 0.126 176.696 176.600 -0.051 0.000 1.049 89 K CA 1.343 57.607 56.287 -0.038 0.000 0.929 89 K CB 0.366 32.855 32.500 -0.019 0.000 0.714 89 K HN 0.399 nan 8.250 nan 0.000 0.440 90 E N -1.405 118.753 120.200 -0.070 0.000 2.248 90 E HA 0.271 4.586 4.350 -0.058 0.000 0.272 90 E C -0.006 176.567 176.600 -0.046 0.000 1.008 90 E CA 0.068 56.421 56.400 -0.078 0.000 0.856 90 E CB 1.394 31.040 29.700 -0.089 0.000 1.120 90 E HN 0.457 nan 8.360 nan 0.000 0.397 91 G N 2.205 111.000 108.800 -0.007 0.000 2.160 91 G HA2 -0.246 3.679 3.960 -0.058 0.000 0.251 91 G HA3 -0.246 3.679 3.960 -0.058 0.000 0.251 91 G C -0.295 174.703 174.900 0.164 0.000 1.008 91 G CA -0.298 44.892 45.100 0.148 0.000 0.724 91 G HN 0.484 nan 8.290 nan 0.000 0.514 92 N N -0.092 118.686 118.700 0.129 0.000 2.430 92 N HA 0.451 5.156 4.740 -0.058 0.000 0.265 92 N C -0.376 175.135 175.510 0.002 0.000 1.100 92 N CA -0.056 53.020 53.050 0.044 0.000 0.961 92 N CB 1.841 40.306 38.487 -0.036 0.000 1.075 92 N HN 0.332 nan 8.380 nan 0.000 0.478 93 L N 3.374 124.536 121.223 -0.103 0.000 2.341 93 L HA 0.491 4.797 4.340 -0.058 0.000 0.278 93 L C -1.013 175.729 176.870 -0.213 0.000 1.005 93 L CA -0.728 53.920 54.840 -0.320 0.000 0.818 93 L CB 1.803 43.510 42.059 -0.586 0.000 1.259 93 L HN 0.151 nan 8.230 nan 0.000 0.418 94 V N 4.785 124.556 119.914 -0.237 0.000 2.459 94 V HA 0.602 4.688 4.120 -0.058 0.000 0.295 94 V C -0.867 175.146 176.094 -0.135 0.000 1.029 94 V CA -0.499 61.713 62.300 -0.147 0.000 0.874 94 V CB 1.442 33.206 31.823 -0.097 0.000 0.985 94 V HN 1.022 nan 8.190 nan 0.000 0.438 95 H N 1.864 120.850 119.070 -0.139 0.000 2.961 95 H HA 0.854 5.380 4.556 -0.051 0.000 0.371 95 H C -0.314 174.999 175.328 -0.024 0.000 1.190 95 H CA -0.129 55.861 56.048 -0.096 0.000 1.138 95 H CB 1.913 31.624 29.762 -0.085 0.000 1.816 95 H HN 0.574 nan 8.280 nan 0.000 0.551 96 S N 1.246 117.068 115.700 0.203 0.000 3.565 96 S HA 0.400 4.835 4.470 -0.058 0.000 0.242 96 S C 0.557 175.288 174.600 0.217 0.000 1.023 96 S CA -0.035 58.236 58.200 0.118 0.000 1.300 96 S CB 0.398 63.627 63.200 0.048 0.000 1.198 96 S HN 0.363 nan 8.310 nan 0.000 0.697 97 V N 0.814 120.779 119.914 0.085 0.000 2.521 97 V HA 0.277 4.362 4.120 -0.058 0.000 0.239 97 V C 2.427 178.555 176.094 0.057 0.000 1.053 97 V CA 1.616 63.947 62.300 0.051 0.000 1.073 97 V CB -0.892 30.918 31.823 -0.022 0.000 0.746 97 V HN 0.932 nan 8.190 nan 0.000 0.476 98 G N -1.018 107.814 108.800 0.053 0.000 2.744 98 G HA2 0.328 4.253 3.960 -0.058 0.000 0.211 98 G HA3 0.328 4.253 3.960 -0.058 0.000 0.211 98 G C 1.266 176.221 174.900 0.090 0.000 1.146 98 G CA 0.750 45.883 45.100 0.056 0.000 0.787 98 G HN 0.989 nan 8.290 nan 0.000 0.534 99 G N -0.134 108.734 108.800 0.112 0.000 2.153 99 G HA2 -0.285 3.640 3.960 -0.058 0.000 0.252 99 G HA3 -0.285 3.640 3.960 -0.058 0.000 0.252 99 G C 0.899 175.910 174.900 0.185 0.000 0.994 99 G CA 0.733 45.932 45.100 0.165 0.000 0.698 99 G HN 0.476 nan 8.290 nan 0.000 0.521 100 I N -1.023 119.611 120.570 0.106 0.000 3.570 100 I HA 0.259 4.394 4.170 -0.058 0.000 0.270 100 I C 2.636 178.786 176.117 0.055 0.000 1.162 100 I CA 0.820 62.161 61.300 0.068 0.000 1.413 100 I CB -0.458 37.563 38.000 0.035 0.000 1.437 100 I HN 0.143 nan 8.210 nan 0.000 0.457 101 G N 1.058 109.886 108.800 0.047 0.000 2.607 101 G HA2 -0.099 3.826 3.960 -0.058 0.000 0.215 101 G HA3 -0.099 3.826 3.960 -0.058 0.000 0.215 101 G C 1.624 176.542 174.900 0.029 0.000 1.275 101 G CA 0.306 45.427 45.100 0.036 0.000 0.842 101 G HN 0.101 nan 8.290 nan 0.000 0.555 102 R N -0.246 120.262 120.500 0.014 0.000 2.096 102 R HA -0.027 4.278 4.340 -0.058 0.000 0.235 102 R C 2.872 179.179 176.300 0.010 0.000 1.127 102 R CA 1.751 57.844 56.100 -0.012 0.000 0.968 102 R CB -0.614 29.667 30.300 -0.032 0.000 0.861 102 R HN 0.313 nan 8.270 nan 0.000 0.440 103 T N -0.298 114.279 114.554 0.037 0.000 2.737 103 T HA -0.097 4.218 4.350 -0.058 0.000 0.265 103 T C 1.903 176.660 174.700 0.094 0.000 1.038 103 T CA 1.463 63.598 62.100 0.058 0.000 1.144 103 T CB -0.490 68.429 68.868 0.085 0.000 0.866 103 T HN 0.534 nan 8.240 nan 0.000 0.434 104 G N 1.033 109.896 108.800 0.104 0.000 2.422 104 G HA2 -0.210 3.715 3.960 -0.058 0.000 0.218 104 G HA3 -0.210 3.715 3.960 -0.058 0.000 0.218 104 G C 1.706 176.663 174.900 0.095 0.000 1.146 104 G CA 1.432 46.595 45.100 0.104 0.000 0.769 104 G HN 0.448 nan 8.290 nan 0.000 0.547 105 T N 1.588 116.189 114.554 0.079 0.000 2.708 105 T HA -0.064 4.251 4.350 -0.058 0.000 0.266 105 T C 2.345 177.132 174.700 0.145 0.000 1.037 105 T CA 0.845 63.003 62.100 0.098 0.000 1.146 105 T CB -0.062 68.834 68.868 0.048 0.000 0.865 105 T HN 0.072 nan 8.240 nan 0.000 0.435 106 I N 1.169 121.813 120.570 0.123 0.000 2.202 106 I HA -0.051 4.084 4.170 -0.058 0.000 0.242 106 I C 2.366 178.617 176.117 0.222 0.000 1.091 106 I CA 1.175 62.591 61.300 0.193 0.000 1.368 106 I CB -1.325 36.753 38.000 0.131 0.000 1.058 106 I HN 0.266 nan 8.210 nan 0.000 0.410 107 L N 0.588 121.904 121.223 0.156 0.000 2.046 107 L HA -0.195 4.110 4.340 -0.058 0.000 0.208 107 L C 2.798 179.798 176.870 0.215 0.000 1.077 107 L CA 1.451 56.385 54.840 0.158 0.000 0.747 107 L CB -0.775 41.361 42.059 0.129 0.000 0.896 107 L HN 0.184 nan 8.230 nan 0.000 0.432 108 A N 0.298 123.221 122.820 0.171 0.000 1.902 108 A HA -0.229 4.056 4.320 -0.058 0.000 0.217 108 A C 2.552 180.226 177.584 0.150 0.000 1.181 108 A CA 2.062 54.184 52.037 0.142 0.000 0.623 108 A CB -0.768 18.289 19.000 0.096 0.000 0.818 108 A HN 0.532 nan 8.150 nan 0.000 0.443 109 S N -1.516 114.289 115.700 0.176 0.000 2.382 109 S HA -0.264 4.171 4.470 -0.058 0.000 0.228 109 S C 1.940 176.682 174.600 0.235 0.000 1.027 109 S CA 1.510 59.804 58.200 0.157 0.000 0.991 109 S CB -0.905 62.421 63.200 0.210 0.000 0.823 109 S HN 0.642 nan 8.310 nan 0.000 0.469 110 Y N 2.369 122.765 120.300 0.160 0.000 2.128 110 Y HA -0.043 4.471 4.550 -0.061 0.000 0.284 110 Y C 2.063 178.018 175.900 0.091 0.000 1.154 110 Y CA 1.711 59.884 58.100 0.121 0.000 1.149 110 Y CB -0.369 38.155 38.460 0.108 0.000 0.976 110 Y HN 0.221 nan 8.280 nan 0.000 0.505 111 L N -0.513 120.864 121.223 0.258 0.000 2.093 111 L HA -0.202 4.103 4.340 -0.058 0.000 0.208 111 L C 2.386 179.281 176.870 0.041 0.000 1.085 111 L CA 1.125 56.050 54.840 0.142 0.000 0.755 111 L CB -0.523 41.637 42.059 0.168 0.000 0.904 111 L HN 0.289 nan 8.230 nan 0.000 0.435 112 I N -0.137 120.461 120.570 0.046 0.000 2.163 112 I HA -0.328 3.807 4.170 -0.058 0.000 0.243 112 I C 2.399 178.516 176.117 0.001 0.000 1.085 112 I CA 1.536 62.846 61.300 0.016 0.000 1.347 112 I CB -0.196 37.804 38.000 -0.001 0.000 1.044 112 I HN 0.229 nan 8.210 nan 0.000 0.408 113 L N -0.078 121.140 121.223 -0.009 0.000 2.044 113 L HA -0.143 4.162 4.340 -0.058 0.000 0.205 113 L C 2.786 179.622 176.870 -0.057 0.000 1.075 113 L CA 1.875 56.710 54.840 -0.008 0.000 0.747 113 L CB -0.972 41.093 42.059 0.009 0.000 0.903 113 L HN 0.401 nan 8.230 nan 0.000 0.435 114 T N -3.775 110.679 114.554 -0.167 0.000 3.014 114 T HA -0.064 4.251 4.350 -0.058 0.000 0.263 114 T C 1.433 176.080 174.700 -0.088 0.000 1.078 114 T CA 0.709 62.705 62.100 -0.174 0.000 1.135 114 T CB -0.014 68.622 68.868 -0.385 0.000 0.895 114 T HN 0.317 nan 8.240 nan 0.000 0.480 115 E N 0.495 120.663 120.200 -0.054 0.000 2.526 115 E HA 0.376 4.691 4.350 -0.058 0.000 0.208 115 E C 1.110 177.703 176.600 -0.010 0.000 0.997 115 E CA -0.052 56.338 56.400 -0.017 0.000 0.961 115 E CB 0.431 30.139 29.700 0.013 0.000 1.030 115 E HN 0.587 nan 8.360 nan 0.000 0.483 116 G N 2.118 110.910 108.800 -0.013 0.000 2.249 116 G HA2 -0.297 3.628 3.960 -0.058 0.000 0.273 116 G HA3 -0.297 3.628 3.960 -0.058 0.000 0.273 116 G C 0.147 175.047 174.900 0.001 0.000 1.036 116 G CA 0.247 45.344 45.100 -0.006 0.000 0.824 116 G HN 0.162 nan 8.290 nan 0.000 0.504 117 L N -0.468 120.759 121.223 0.007 0.000 2.399 117 L HA 0.464 4.769 4.340 -0.058 0.000 0.266 117 L C 1.046 177.919 176.870 0.006 0.000 1.114 117 L CA -0.789 54.057 54.840 0.010 0.000 0.804 117 L CB 0.624 42.696 42.059 0.021 0.000 1.146 117 L HN 0.238 nan 8.230 nan 0.000 0.451 118 E N 0.358 120.560 120.200 0.004 0.000 2.371 118 E HA 0.071 4.386 4.350 -0.058 0.000 0.257 118 E C 0.911 177.509 176.600 -0.003 0.000 1.134 118 E CA -0.595 55.804 56.400 -0.002 0.000 0.919 118 E CB 1.404 31.102 29.700 -0.003 0.000 1.025 118 E HN 0.340 nan 8.360 nan 0.000 0.438 119 V N 1.533 121.439 119.914 -0.013 0.000 2.282 119 V HA -0.281 3.804 4.120 -0.058 0.000 0.249 119 V C 2.233 178.323 176.094 -0.006 0.000 1.057 119 V CA 1.861 64.151 62.300 -0.015 0.000 1.032 119 V CB -0.512 31.294 31.823 -0.028 0.000 0.645 119 V HN 0.696 nan 8.190 nan 0.000 0.447 120 E N 0.199 120.394 120.200 -0.008 0.000 2.058 120 E HA -0.199 4.116 4.350 -0.058 0.000 0.194 120 E C 2.457 179.058 176.600 0.002 0.000 0.997 120 E CA 1.855 58.251 56.400 -0.007 0.000 0.801 120 E CB -0.147 29.547 29.700 -0.009 0.000 0.746 120 E HN 0.615 nan 8.360 nan 0.000 0.450 121 S N 0.319 116.023 115.700 0.006 0.000 2.368 121 S HA -0.105 4.330 4.470 -0.058 0.000 0.224 121 S C 2.026 176.640 174.600 0.023 0.000 1.029 121 S CA 0.996 59.204 58.200 0.013 0.000 0.988 121 S CB -0.180 63.028 63.200 0.013 0.000 0.838 121 S HN 0.434 nan 8.310 nan 0.000 0.462 122 A N 1.582 124.418 122.820 0.027 0.000 1.877 122 A HA -0.059 4.226 4.320 -0.058 0.000 0.216 122 A C 2.056 179.668 177.584 0.046 0.000 1.186 122 A CA 1.285 53.349 52.037 0.045 0.000 0.620 122 A CB -0.731 18.297 19.000 0.046 0.000 0.822 122 A HN 0.494 nan 8.150 nan 0.000 0.443 123 I N -0.576 120.011 120.570 0.029 0.000 2.315 123 I HA -0.214 3.921 4.170 -0.058 0.000 0.248 123 I C 2.017 178.143 176.117 0.015 0.000 1.117 123 I CA 1.477 62.791 61.300 0.023 0.000 1.404 123 I CB -0.523 37.482 38.000 0.009 0.000 1.071 123 I HN 0.243 nan 8.210 nan 0.000 0.419 124 D N 0.922 121.330 120.400 0.013 0.000 2.092 124 D HA -0.194 4.412 4.640 -0.058 0.000 0.193 124 D C 2.197 178.506 176.300 0.015 0.000 0.994 124 D CA 1.158 55.163 54.000 0.009 0.000 0.828 124 D CB -0.041 40.765 40.800 0.009 0.000 0.963 124 D HN 0.187 nan 8.370 nan 0.000 0.450 125 E N -0.059 120.159 120.200 0.030 0.000 2.118 125 E HA -0.117 4.198 4.350 -0.058 0.000 0.195 125 E C 2.327 178.955 176.600 0.047 0.000 0.992 125 E CA 0.521 56.947 56.400 0.044 0.000 0.804 125 E CB -0.192 29.546 29.700 0.064 0.000 0.741 125 E HN 0.229 nan 8.360 nan 0.000 0.458 126 V N 0.897 120.838 119.914 0.044 0.000 2.407 126 V HA -0.141 3.944 4.120 -0.058 0.000 0.245 126 V C 2.247 178.317 176.094 -0.040 0.000 1.041 126 V CA 1.274 63.595 62.300 0.035 0.000 1.040 126 V CB -0.402 31.456 31.823 0.058 0.000 0.671 126 V HN 0.140 nan 8.190 nan 0.000 0.455 127 R N -0.180 120.298 120.500 -0.035 0.000 2.285 127 R HA 0.020 4.325 4.340 -0.058 0.000 0.213 127 R C 2.122 178.384 176.300 -0.063 0.000 1.068 127 R CA 0.778 56.840 56.100 -0.063 0.000 1.004 127 R CB -0.311 29.966 30.300 -0.038 0.000 0.873 127 R HN 0.461 nan 8.270 nan 0.000 0.467 128 L N 0.201 121.403 121.223 -0.036 0.000 2.141 128 L HA -0.124 4.181 4.340 -0.058 0.000 0.209 128 L C 2.127 178.973 176.870 -0.040 0.000 1.094 128 L CA 1.075 55.902 54.840 -0.022 0.000 0.763 128 L CB -0.258 41.805 42.059 0.007 0.000 0.908 128 L HN 0.139 nan 8.230 nan 0.000 0.437 129 V N -4.280 115.589 119.914 -0.076 0.000 3.635 129 V HA 0.249 4.334 4.120 -0.058 0.000 0.266 129 V C 0.822 176.708 176.094 -0.347 0.000 1.316 129 V CA -0.211 62.020 62.300 -0.115 0.000 1.060 129 V CB 0.238 32.065 31.823 0.006 0.000 0.820 129 V HN 0.265 nan 8.190 nan 0.000 0.447 130 R N 2.001 122.248 120.500 -0.422 0.000 2.607 130 R HA 0.564 4.869 4.340 -0.058 0.000 0.278 130 R C -3.411 172.737 176.300 -0.253 0.000 1.637 130 R CA -2.752 53.022 56.100 -0.544 0.000 1.325 130 R CB 0.366 30.051 30.300 -1.026 0.000 1.211 130 R HN 0.217 nan 8.270 nan 0.000 0.565 131 P HA 0.154 nan 4.420 nan 0.000 0.264 131 P C 0.544 177.801 177.300 -0.072 0.000 1.183 131 P CA 1.344 64.390 63.100 -0.090 0.000 0.763 131 P CB 0.769 32.430 31.700 -0.065 0.000 0.807 132 G N 1.806 110.578 108.800 -0.048 0.000 2.184 132 G HA2 -0.228 3.697 3.960 -0.058 0.000 0.264 132 G HA3 -0.228 3.697 3.960 -0.058 0.000 0.264 132 G C 0.489 175.375 174.900 -0.022 0.000 0.975 132 G CA -0.022 45.061 45.100 -0.028 0.000 0.642 132 G HN 0.856 nan 8.290 nan 0.000 0.536 133 A N -0.207 122.590 122.820 -0.037 0.000 2.565 133 A HA 0.608 4.893 4.320 -0.058 0.000 0.237 133 A C 1.211 178.800 177.584 0.007 0.000 1.053 133 A CA 1.082 53.111 52.037 -0.013 0.000 0.755 133 A CB 0.270 19.257 19.000 -0.021 0.000 0.980 133 A HN 2.060 nan 8.150 nan 0.000 0.506 134 V N 2.291 122.219 119.914 0.023 0.000 3.344 134 V HA -0.190 3.895 4.120 -0.058 0.000 0.473 134 V C 0.823 176.930 176.094 0.021 0.000 0.682 134 V CA 1.146 63.462 62.300 0.027 0.000 2.007 134 V CB -2.223 29.614 31.823 0.024 0.000 2.460 134 V HN 1.153 nan 8.190 nan 0.000 0.499 135 Q N 1.484 121.303 119.800 0.032 0.000 2.390 135 Q HA 0.145 4.450 4.340 -0.058 0.000 0.216 135 Q C 1.107 177.147 176.000 0.066 0.000 0.916 135 Q CA 1.121 56.948 55.803 0.041 0.000 0.911 135 Q CB 0.929 29.693 28.738 0.044 0.000 1.035 135 Q HN 1.031 nan 8.270 nan 0.000 0.541 136 T N -3.236 111.366 114.554 0.080 0.000 2.952 136 T HA 0.244 4.559 4.350 -0.058 0.000 0.286 136 T C 0.420 175.223 174.700 0.172 0.000 1.024 136 T CA -0.681 61.506 62.100 0.144 0.000 1.029 136 T CB 0.770 69.710 68.868 0.119 0.000 1.094 136 T HN -0.021 nan 8.240 nan 0.000 0.515 137 Y N 0.190 120.504 120.300 0.024 0.000 2.181 137 Y HA -0.012 4.502 4.550 -0.060 0.000 0.288 137 Y C 2.751 178.672 175.900 0.037 0.000 1.146 137 Y CA 1.792 59.908 58.100 0.027 0.000 1.164 137 Y CB -0.366 38.108 38.460 0.023 0.000 0.982 137 Y HN 0.877 nan 8.280 nan 0.000 0.515 138 E N -0.051 120.272 120.200 0.204 0.000 2.110 138 E HA -0.259 4.056 4.350 -0.058 0.000 0.193 138 E C 1.952 178.625 176.600 0.122 0.000 0.988 138 E CA 1.327 57.807 56.400 0.134 0.000 0.804 138 E CB -0.009 29.742 29.700 0.086 0.000 0.745 138 E HN 0.598 nan 8.360 nan 0.000 0.458 139 Q N 0.064 119.922 119.800 0.097 0.000 2.079 139 Q HA -0.189 4.116 4.340 -0.058 0.000 0.200 139 Q C 2.109 178.185 176.000 0.127 0.000 0.974 139 Q CA 1.389 57.248 55.803 0.094 0.000 0.840 139 Q CB -0.065 28.705 28.738 0.053 0.000 0.898 139 Q HN 0.320 nan 8.270 nan 0.000 0.430 140 E N 0.713 120.955 120.200 0.070 0.000 2.072 140 E HA -0.169 4.146 4.350 -0.058 0.000 0.191 140 E C 1.999 178.618 176.600 0.032 0.000 0.985 140 E CA 0.853 57.265 56.400 0.021 0.000 0.801 140 E CB 0.055 29.717 29.700 -0.063 0.000 0.750 140 E HN 0.309 nan 8.360 nan 0.000 0.452 141 M N -0.090 119.551 119.600 0.067 0.000 2.159 141 M HA -0.109 4.336 4.480 -0.058 0.000 0.263 141 M C 2.152 178.496 176.300 0.074 0.000 1.063 141 M CA 1.103 56.445 55.300 0.069 0.000 1.110 141 M CB -0.300 32.361 32.600 0.102 0.000 1.374 141 M HN 0.212 nan 8.290 nan 0.000 0.411 142 F N 1.481 121.408 119.950 -0.038 0.000 2.134 142 F HA -0.180 4.319 4.527 -0.046 0.000 0.299 142 F C 1.821 177.547 175.800 -0.123 0.000 1.097 142 F CA 1.546 59.494 58.000 -0.087 0.000 1.264 142 F CB -0.333 38.590 39.000 -0.128 0.000 1.001 142 F HN -0.042 nan 8.300 nan 0.000 0.479 143 L N -0.496 120.616 121.223 -0.185 0.000 2.017 143 L HA -0.245 4.060 4.340 -0.058 0.000 0.208 143 L C 2.413 179.143 176.870 -0.234 0.000 1.073 143 L CA 0.810 55.485 54.840 -0.275 0.000 0.745 143 L CB -0.839 41.179 42.059 -0.068 0.000 0.894 143 L HN 0.199 nan 8.230 nan 0.000 0.432 144 L N -0.290 120.857 121.223 -0.127 0.000 2.046 144 L HA -0.205 4.100 4.340 -0.058 0.000 0.208 144 L C 2.693 179.508 176.870 -0.091 0.000 1.077 144 L CA 1.647 56.438 54.840 -0.082 0.000 0.747 144 L CB -0.912 41.123 42.059 -0.040 0.000 0.896 144 L HN 0.208 nan 8.230 nan 0.000 0.432 145 R N -0.600 119.828 120.500 -0.121 0.000 2.081 145 R HA -0.134 4.172 4.340 -0.058 0.000 0.235 145 R C 2.156 178.402 176.300 -0.089 0.000 1.131 145 R CA 1.557 57.609 56.100 -0.081 0.000 0.960 145 R CB -0.215 30.049 30.300 -0.060 0.000 0.856 145 R HN 0.207 nan 8.270 nan 0.000 0.436 146 V N 1.324 121.044 119.914 -0.322 0.000 2.358 146 V HA -0.222 3.863 4.120 -0.058 0.000 0.246 146 V C 2.376 178.438 176.094 -0.053 0.000 1.047 146 V CA 2.209 64.333 62.300 -0.293 0.000 1.035 146 V CB -0.588 30.780 31.823 -0.758 0.000 0.658 146 V HN 0.504 nan 8.190 nan 0.000 0.452 147 E N 0.568 120.713 120.200 -0.091 0.000 2.077 147 E HA -0.198 4.117 4.350 -0.058 0.000 0.193 147 E C 2.221 178.834 176.600 0.022 0.000 0.989 147 E CA 1.446 57.833 56.400 -0.022 0.000 0.800 147 E CB -0.463 29.215 29.700 -0.036 0.000 0.746 147 E HN 0.574 nan 8.360 nan 0.000 0.452 148 G N 0.261 109.071 108.800 0.017 0.000 2.509 148 G HA2 -0.159 3.766 3.960 -0.058 0.000 0.218 148 G HA3 -0.159 3.766 3.960 -0.058 0.000 0.218 148 G C 1.187 176.121 174.900 0.058 0.000 1.124 148 G CA 0.539 45.657 45.100 0.030 0.000 0.776 148 G HN 0.232 nan 8.290 nan 0.000 0.547 149 M N -0.366 119.305 119.600 0.118 0.000 2.809 149 M HA 0.310 4.755 4.480 -0.058 0.000 0.388 149 M C 1.626 178.073 176.300 0.245 0.000 1.248 149 M CA -0.400 54.983 55.300 0.138 0.000 0.885 149 M CB 0.906 33.573 32.600 0.111 0.000 1.386 149 M HN 0.099 nan 8.290 nan 0.000 0.509 150 R N 1.539 122.157 120.500 0.196 0.000 2.094 150 R HA -0.168 4.137 4.340 -0.058 0.000 0.239 150 R C 1.715 178.128 176.300 0.188 0.000 1.137 150 R CA 1.773 57.998 56.100 0.208 0.000 0.943 150 R CB 0.195 30.558 30.300 0.106 0.000 0.850 150 R HN 0.182 nan 8.270 nan 0.000 0.433 151 K N 0.227 120.689 120.400 0.104 0.000 2.044 151 K HA -0.140 4.145 4.320 -0.058 0.000 0.210 151 K C 2.137 178.776 176.600 0.064 0.000 1.049 151 K CA 1.703 58.030 56.287 0.066 0.000 0.927 151 K CB -0.862 31.656 32.500 0.029 0.000 0.713 151 K HN 0.168 nan 8.250 nan 0.000 0.443 152 S N -0.292 115.422 115.700 0.024 0.000 2.382 152 S HA -0.145 4.290 4.470 -0.058 0.000 0.228 152 S C 1.890 176.446 174.600 -0.074 0.000 1.027 152 S CA 1.037 59.193 58.200 -0.074 0.000 0.991 152 S CB -0.237 62.855 63.200 -0.181 0.000 0.823 152 S HN 0.439 nan 8.310 nan 0.000 0.469 153 W N 1.198 122.542 121.300 0.073 0.000 2.409 153 W HA 0.148 4.768 4.660 -0.066 0.000 0.299 153 W C 2.161 178.737 176.519 0.096 0.000 1.203 153 W CA 0.327 57.732 57.345 0.099 0.000 1.298 153 W CB -0.333 29.217 29.460 0.151 0.000 1.127 153 W HN 0.260 nan 8.180 nan 0.000 0.528 154 L N 0.456 121.884 121.223 0.341 0.000 2.083 154 L HA -0.237 4.068 4.340 -0.058 0.000 0.209 154 L C 2.475 179.517 176.870 0.287 0.000 1.083 154 L CA 1.414 56.445 54.840 0.319 0.000 0.752 154 L CB -0.850 41.312 42.059 0.172 0.000 0.899 154 L HN -0.020 nan 8.230 nan 0.000 0.433 155 K N 0.214 120.711 120.400 0.160 0.000 2.063 155 K HA -0.194 4.091 4.320 -0.058 0.000 0.208 155 K C 1.889 178.552 176.600 0.104 0.000 1.048 155 K CA 1.547 57.896 56.287 0.103 0.000 0.928 155 K CB 0.011 32.534 32.500 0.037 0.000 0.713 155 K HN 0.325 nan 8.250 nan 0.000 0.442 156 N N 0.523 119.276 118.700 0.089 0.000 2.354 156 N HA -0.052 4.653 4.740 -0.058 0.000 0.179 156 N C 1.841 177.403 175.510 0.086 0.000 1.021 156 N CA 0.951 54.038 53.050 0.062 0.000 0.887 156 N CB 0.074 38.564 38.487 0.005 0.000 0.974 156 N HN 0.273 nan 8.380 nan 0.000 0.437 157 I N -0.271 120.374 120.570 0.125 0.000 2.406 157 I HA -0.146 3.990 4.170 -0.058 0.000 0.249 157 I C 0.474 176.477 176.117 -0.190 0.000 1.122 157 I CA 0.776 62.055 61.300 -0.035 0.000 1.431 157 I CB -0.045 37.902 38.000 -0.088 0.000 1.087 157 I HN -0.039 nan 8.210 nan 0.000 0.424 158 Y N 0.000 120.317 120.300 0.028 0.000 2.660 158 Y HA 0.000 4.517 4.550 -0.055 0.000 0.201 158 Y CA 0.000 58.107 58.100 0.012 0.000 1.940 158 Y CB 0.000 38.463 38.460 0.005 0.000 1.050 158 Y HN 0.000 nan 8.280 nan 0.000 0.758