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 1exs_1_A DATA FIRST_RESID 1 DATA SEQUENCE VEVTPIMTEL DTQKVAGTWH TVAMAVSDVS LLDAKSSPLK AYVEGLKPTP DATA SEQUENCE EGDLEILLQK RENDKcAQEV LLAKKTDIPA VFKINALDEN QLFLLDTDYD DATA SEQUENCE SHLLLcMENS ASPEHSLVcQ SLARTLEVDD QIREKFEDAL KTLSVPMRIL DATA SEQUENCE PAQLEEQcRV 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.088 176.094 -0.009 0.000 1.182 1 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 1 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 2 E N -0.256 119.941 120.200 -0.005 0.000 2.526 2 E HA 0.213 4.564 4.350 0.002 0.000 0.198 2 E C 0.164 176.750 176.600 -0.024 0.000 1.091 2 E CA 0.489 56.885 56.400 -0.006 0.000 0.880 2 E CB 1.026 30.731 29.700 0.009 0.000 0.873 2 E HN 0.464 nan 8.360 nan 0.000 0.527 3 V N 1.115 121.008 119.914 -0.035 0.000 2.686 3 V HA 0.393 4.514 4.120 0.002 0.000 0.306 3 V C -0.705 175.362 176.094 -0.045 0.000 1.065 3 V CA -0.213 62.052 62.300 -0.058 0.000 0.894 3 V CB 2.348 34.115 31.823 -0.093 0.000 1.004 3 V HN 0.437 nan 8.190 nan 0.000 0.424 4 T N 3.495 118.022 114.554 -0.045 0.000 2.903 4 T HA 0.736 5.087 4.350 0.002 0.000 0.299 4 T C -3.016 171.660 174.700 -0.040 0.000 1.093 4 T CA -1.783 60.294 62.100 -0.039 0.000 1.002 4 T CB 1.698 70.546 68.868 -0.034 0.000 1.127 4 T HN 0.451 nan 8.240 nan 0.000 0.488 5 P HA 0.555 nan 4.420 nan 0.000 0.276 5 P C -0.940 176.332 177.300 -0.046 0.000 1.243 5 P CA -0.435 62.641 63.100 -0.041 0.000 0.768 5 P CB 0.445 32.113 31.700 -0.053 0.000 0.856 6 I N 1.783 122.331 120.570 -0.037 0.000 3.145 6 I HA 0.451 4.622 4.170 0.002 0.000 0.313 6 I C -0.730 175.370 176.117 -0.030 0.000 1.122 6 I CA -1.890 59.389 61.300 -0.035 0.000 0.987 6 I CB 2.049 40.034 38.000 -0.024 0.000 1.236 6 I HN 0.161 nan 8.210 nan 0.000 0.453 7 M N 3.011 122.594 119.600 -0.029 0.000 2.233 7 M HA 0.382 4.863 4.480 0.002 0.000 0.355 7 M C -0.545 175.753 176.300 -0.004 0.000 1.191 7 M CA -0.199 55.090 55.300 -0.019 0.000 1.101 7 M CB 1.629 34.209 32.600 -0.032 0.000 1.592 7 M HN 0.604 nan 8.290 nan 0.000 0.461 8 T N -1.339 113.223 114.554 0.012 0.000 2.903 8 T HA 0.468 4.819 4.350 0.002 0.000 0.299 8 T C -0.767 173.951 174.700 0.030 0.000 1.093 8 T CA -1.203 60.908 62.100 0.019 0.000 1.002 8 T CB 1.543 70.425 68.868 0.023 0.000 1.127 8 T HN 0.492 nan 8.240 nan 0.000 0.488 9 E N 1.661 121.879 120.200 0.029 0.000 2.129 9 E HA 0.390 4.741 4.350 0.002 0.000 0.283 9 E C -0.789 175.837 176.600 0.043 0.000 1.080 9 E CA -0.381 56.041 56.400 0.035 0.000 0.867 9 E CB 1.308 31.025 29.700 0.029 0.000 1.056 9 E HN 0.587 nan 8.360 nan 0.000 0.404 10 L N 2.888 124.143 121.223 0.054 0.000 2.346 10 L HA 0.300 4.641 4.340 0.002 0.000 0.274 10 L C -0.262 176.645 176.870 0.061 0.000 1.007 10 L CA -0.742 54.134 54.840 0.059 0.000 0.818 10 L CB 1.739 43.839 42.059 0.068 0.000 1.284 10 L HN 0.201 nan 8.230 nan 0.000 0.424 11 D N 2.311 122.746 120.400 0.058 0.000 2.554 11 D HA -0.076 4.565 4.640 0.002 0.000 0.251 11 D C 0.962 177.302 176.300 0.066 0.000 1.213 11 D CA 0.722 54.755 54.000 0.055 0.000 0.900 11 D CB 1.074 41.906 40.800 0.053 0.000 1.135 11 D HN 0.756 nan 8.370 nan 0.000 0.522 12 T N 3.418 118.009 114.554 0.062 0.000 2.760 12 T HA -0.214 4.137 4.350 0.002 0.000 0.269 12 T C 1.442 176.188 174.700 0.076 0.000 1.047 12 T CA 1.264 63.404 62.100 0.066 0.000 1.139 12 T CB 0.022 68.921 68.868 0.052 0.000 0.855 12 T HN 0.489 nan 8.240 nan 0.000 0.471 13 Q N 0.263 120.102 119.800 0.066 0.000 2.472 13 Q HA 0.102 4.443 4.340 0.002 0.000 0.208 13 Q C 2.042 178.095 176.000 0.089 0.000 0.958 13 Q CA 0.524 56.364 55.803 0.062 0.000 0.932 13 Q CB 0.021 28.779 28.738 0.034 0.000 1.007 13 Q HN 0.434 nan 8.270 nan 0.000 0.508 14 K N 0.088 120.558 120.400 0.116 0.000 2.296 14 K HA 0.038 4.360 4.320 0.002 0.000 0.200 14 K C 1.868 178.647 176.600 0.300 0.000 1.048 14 K CA 0.479 56.869 56.287 0.171 0.000 0.966 14 K CB 0.422 33.005 32.500 0.137 0.000 0.754 14 K HN 0.059 nan 8.250 nan 0.000 0.466 15 V N 0.917 120.979 119.914 0.247 0.000 2.788 15 V HA 0.123 4.244 4.120 0.002 0.000 0.241 15 V C 1.157 177.481 176.094 0.383 0.000 1.083 15 V CA 0.444 62.915 62.300 0.285 0.000 1.103 15 V CB -0.186 31.711 31.823 0.124 0.000 0.800 15 V HN 0.120 nan 8.190 nan 0.000 0.476 16 A N -0.032 122.919 122.820 0.218 0.000 2.406 16 A HA 0.566 4.887 4.320 0.002 0.000 0.243 16 A C 0.926 178.578 177.584 0.114 0.000 1.082 16 A CA 0.925 53.056 52.037 0.157 0.000 0.786 16 A CB -0.501 18.541 19.000 0.070 0.000 1.029 16 A HN 1.295 nan 8.150 nan 0.000 0.495 17 G N -0.583 108.252 108.800 0.058 0.000 2.428 17 G HA2 0.121 4.082 3.960 0.002 0.000 0.202 17 G HA3 0.121 4.082 3.960 0.002 0.000 0.202 17 G C -0.156 174.671 174.900 -0.121 0.000 1.247 17 G CA -0.198 44.857 45.100 -0.075 0.000 1.020 17 G HN 1.283 nan 8.290 nan 0.000 0.529 18 T N 0.738 115.129 114.554 -0.272 0.000 2.817 18 T HA 0.572 4.923 4.350 0.002 0.000 0.293 18 T C -0.703 173.697 174.700 -0.500 0.000 0.964 18 T CA 0.681 62.613 62.100 -0.281 0.000 1.085 18 T CB 0.596 69.322 68.868 -0.237 0.000 0.921 18 T HN 0.502 nan 8.240 nan 0.000 0.502 19 W N 0.954 122.136 121.300 -0.196 0.000 3.083 19 W HA 0.472 5.134 4.660 0.003 0.000 0.333 19 W C -0.218 176.125 176.519 -0.294 0.000 1.217 19 W CA -0.933 56.337 57.345 -0.125 0.000 1.170 19 W CB 1.403 30.831 29.460 -0.052 0.000 1.437 19 W HN 0.580 nan 8.180 nan 0.000 0.557 20 H N 0.413 119.649 119.070 0.278 0.000 2.771 20 H HA 0.301 4.858 4.556 0.002 0.000 0.361 20 H C -0.919 174.482 175.328 0.122 0.000 1.108 20 H CA -0.878 55.258 56.048 0.146 0.000 1.201 20 H CB 1.992 31.799 29.762 0.075 0.000 1.681 20 H HN 0.094 nan 8.280 nan 0.000 0.534 21 T N 2.722 117.395 114.554 0.199 0.000 2.738 21 T HA 0.075 4.426 4.350 0.002 0.000 0.293 21 T C 1.588 176.328 174.700 0.068 0.000 0.913 21 T CA -0.292 61.876 62.100 0.113 0.000 1.103 21 T CB 0.180 69.158 68.868 0.184 0.000 0.880 21 T HN 0.544 nan 8.240 nan 0.000 0.526 22 V N 0.671 120.583 119.914 -0.004 0.000 3.660 22 V HA 0.780 4.901 4.120 0.002 0.000 0.276 22 V C 0.468 176.510 176.094 -0.087 0.000 1.317 22 V CA 0.184 62.464 62.300 -0.034 0.000 1.097 22 V CB -0.711 31.099 31.823 -0.023 0.000 0.863 22 V HN 0.913 nan 8.190 nan 0.000 0.438 23 A N 0.211 122.931 122.820 -0.166 0.000 2.599 23 A HA 0.819 5.140 4.320 0.002 0.000 0.294 23 A C -1.138 176.366 177.584 -0.134 0.000 1.055 23 A CA -0.642 51.312 52.037 -0.139 0.000 0.683 23 A CB 1.478 20.389 19.000 -0.148 0.000 1.278 23 A HN 0.229 nan 8.150 nan 0.000 0.412 24 M N 0.444 120.123 119.600 0.133 0.000 2.572 24 M HA 0.773 5.254 4.480 0.002 0.000 0.299 24 M C -0.258 176.253 176.300 0.352 0.000 1.205 24 M CA -0.587 54.850 55.300 0.227 0.000 0.876 24 M CB 2.480 35.158 32.600 0.131 0.000 1.728 24 M HN 1.329 nan 8.290 nan 0.000 0.458 25 A N 1.341 124.335 122.820 0.290 0.000 2.549 25 A HA 0.893 5.214 4.320 0.002 0.000 0.297 25 A C -1.230 176.389 177.584 0.057 0.000 1.061 25 A CA -0.698 51.409 52.037 0.116 0.000 0.690 25 A CB 1.673 20.610 19.000 -0.104 0.000 1.287 25 A HN 0.838 nan 8.150 nan 0.000 0.402 26 V N -0.619 119.306 119.914 0.018 0.000 3.130 26 V HA 0.898 5.020 4.120 0.002 0.000 0.310 26 V C 0.133 176.232 176.094 0.008 0.000 1.158 26 V CA -0.337 61.974 62.300 0.019 0.000 1.029 26 V CB 1.389 33.228 31.823 0.027 0.000 1.057 26 V HN 1.577 nan 8.190 nan 0.000 0.436 27 S N 0.503 116.215 115.700 0.020 0.000 2.562 27 S HA 0.133 4.604 4.470 0.002 0.000 0.281 27 S C 0.581 175.200 174.600 0.032 0.000 1.333 27 S CA 0.161 58.374 58.200 0.022 0.000 1.052 27 S CB 0.638 63.860 63.200 0.036 0.000 0.884 27 S HN 0.837 nan 8.310 nan 0.000 0.506 28 D N 1.187 121.601 120.400 0.022 0.000 2.157 28 D HA -0.114 4.527 4.640 0.002 0.000 0.191 28 D C 0.400 176.729 176.300 0.048 0.000 1.004 28 D CA 1.317 55.332 54.000 0.026 0.000 0.854 28 D CB -0.330 40.480 40.800 0.018 0.000 0.936 28 D HN 0.433 nan 8.370 nan 0.000 0.446 29 V N 0.524 120.494 119.914 0.093 0.000 2.311 29 V HA 0.270 4.391 4.120 0.002 0.000 0.275 29 V C -0.058 176.139 176.094 0.172 0.000 1.022 29 V CA -0.558 61.813 62.300 0.118 0.000 0.830 29 V CB 1.380 33.299 31.823 0.160 0.000 1.012 29 V HN -0.011 nan 8.190 nan 0.000 0.452 30 S N 6.586 122.331 115.700 0.075 0.000 2.456 30 S HA 0.698 5.169 4.470 0.002 0.000 0.316 30 S C -0.709 173.902 174.600 0.019 0.000 1.089 30 S CA -0.557 57.684 58.200 0.069 0.000 1.101 30 S CB 0.603 63.829 63.200 0.044 0.000 0.995 30 S HN 0.609 nan 8.310 nan 0.000 0.468 31 L N 6.257 127.497 121.223 0.028 0.000 2.408 31 L HA 0.470 4.811 4.340 0.002 0.000 0.257 31 L C -1.036 175.841 176.870 0.012 0.000 1.053 31 L CA -0.356 54.474 54.840 -0.017 0.000 0.922 31 L CB 0.749 42.756 42.059 -0.087 0.000 1.261 31 L HN 0.469 nan 8.230 nan 0.000 0.458 32 L N 1.381 122.608 121.223 0.006 0.000 2.322 32 L HA 0.367 4.708 4.340 0.002 0.000 0.279 32 L C 0.992 177.861 176.870 -0.002 0.000 1.036 32 L CA -0.735 54.109 54.840 0.005 0.000 0.807 32 L CB 1.512 43.573 42.059 0.003 0.000 1.226 32 L HN 0.353 nan 8.230 nan 0.000 0.433 33 D N 2.587 122.986 120.400 -0.002 0.000 2.172 33 D HA -0.260 4.381 4.640 0.002 0.000 0.196 33 D C 1.580 177.876 176.300 -0.007 0.000 0.999 33 D CA 1.680 55.677 54.000 -0.004 0.000 0.856 33 D CB 0.133 40.931 40.800 -0.004 0.000 0.934 33 D HN 0.765 nan 8.370 nan 0.000 0.453 34 A N -0.129 122.686 122.820 -0.009 0.000 2.705 34 A HA -0.361 3.960 4.320 0.002 0.000 0.225 34 A C 1.725 179.304 177.584 -0.009 0.000 0.668 34 A CA 2.008 54.041 52.037 -0.008 0.000 1.354 34 A CB -1.980 17.017 19.000 -0.006 0.000 1.286 34 A HN 0.438 nan 8.150 nan 0.000 0.688 35 K N 0.493 120.888 120.400 -0.009 0.000 2.217 35 K HA 0.097 4.418 4.320 0.002 0.000 0.202 35 K C 0.597 177.190 176.600 -0.013 0.000 1.051 35 K CA 1.856 58.138 56.287 -0.008 0.000 0.952 35 K CB -0.196 32.300 32.500 -0.006 0.000 0.736 35 K HN 1.237 nan 8.250 nan 0.000 0.453 36 S N 0.786 116.476 115.700 -0.017 0.000 2.359 36 S HA 0.265 4.736 4.470 0.002 0.000 0.148 36 S C -0.952 173.627 174.600 -0.035 0.000 1.610 36 S CA -0.966 57.218 58.200 -0.026 0.000 1.274 36 S CB 1.067 64.253 63.200 -0.023 0.000 1.380 36 S HN 0.124 nan 8.310 nan 0.000 0.380 37 S N 4.073 119.749 115.700 -0.039 0.000 2.549 37 S HA 0.250 4.721 4.470 0.002 0.000 0.279 37 S C -1.453 173.101 174.600 -0.076 0.000 1.321 37 S CA -0.854 57.319 58.200 -0.046 0.000 1.054 37 S CB 0.668 63.846 63.200 -0.038 0.000 0.899 37 S HN 0.357 nan 8.310 nan 0.000 0.497 38 P HA -0.071 nan 4.420 nan 0.000 0.221 38 P C 0.884 178.104 177.300 -0.133 0.000 1.145 38 P CA 0.703 63.746 63.100 -0.095 0.000 0.795 38 P CB 0.046 31.706 31.700 -0.066 0.000 0.775 39 L N -0.930 120.230 121.223 -0.104 0.000 2.551 39 L HA -0.008 4.333 4.340 0.002 0.000 0.228 39 L C 1.564 178.309 176.870 -0.209 0.000 1.153 39 L CA 1.558 56.336 54.840 -0.104 0.000 0.851 39 L CB -1.400 40.643 42.059 -0.026 0.000 0.959 39 L HN 0.075 nan 8.230 nan 0.000 0.451 40 K N -0.361 119.883 120.400 -0.259 0.000 2.373 40 K HA 0.326 4.647 4.320 0.002 0.000 0.202 40 K C 0.432 176.654 176.600 -0.630 0.000 1.025 40 K CA -0.097 55.981 56.287 -0.347 0.000 1.115 40 K CB 0.766 33.192 32.500 -0.123 0.000 0.858 40 K HN 0.121 nan 8.250 nan 0.000 0.525 41 A N 0.994 123.425 122.820 -0.648 0.000 2.273 41 A HA 0.512 4.833 4.320 0.002 0.000 0.315 41 A C -1.383 175.843 177.584 -0.597 0.000 1.256 41 A CA -0.512 51.229 52.037 -0.493 0.000 0.851 41 A CB 0.192 19.052 19.000 -0.233 0.000 1.172 41 A HN 0.122 nan 8.150 nan 0.000 0.508 42 Y N 1.922 122.216 120.300 -0.009 0.000 2.331 42 Y HA 0.407 4.959 4.550 0.003 0.000 0.338 42 Y C 0.448 176.342 175.900 -0.010 0.000 0.976 42 Y CA -0.867 57.230 58.100 -0.005 0.000 1.137 42 Y CB 1.350 39.815 38.460 0.008 0.000 1.172 42 Y HN 0.400 nan 8.280 nan 0.000 0.478 43 V N 4.054 124.027 119.914 0.098 0.000 2.655 43 V HA -0.010 4.111 4.120 0.002 0.000 0.300 43 V C 0.533 176.667 176.094 0.066 0.000 1.044 43 V CA 0.476 62.806 62.300 0.051 0.000 1.095 43 V CB 1.049 32.880 31.823 0.014 0.000 0.952 43 V HN 0.914 nan 8.190 nan 0.000 0.485 44 E N 2.123 122.344 120.200 0.035 0.000 2.453 44 E HA 0.367 4.718 4.350 0.002 0.000 0.211 44 E C 0.653 177.255 176.600 0.004 0.000 0.897 44 E CA 0.503 56.895 56.400 -0.014 0.000 1.063 44 E CB 1.279 30.968 29.700 -0.018 0.000 1.080 44 E HN 0.872 nan 8.360 nan 0.000 0.512 45 G N 0.372 109.209 108.800 0.061 0.000 2.601 45 G HA2 0.597 4.558 3.960 0.002 0.000 0.291 45 G HA3 0.597 4.558 3.960 0.002 0.000 0.291 45 G C -1.797 173.179 174.900 0.126 0.000 1.456 45 G CA -0.736 44.430 45.100 0.110 0.000 0.804 45 G HN -0.036 nan 8.290 nan 0.000 0.499 46 L N -0.089 121.248 121.223 0.190 0.000 2.393 46 L HA 0.781 5.122 4.340 0.002 0.000 0.260 46 L C -0.469 176.446 176.870 0.075 0.000 1.002 46 L CA -0.944 53.956 54.840 0.100 0.000 0.818 46 L CB 2.942 45.051 42.059 0.083 0.000 1.369 46 L HN 0.541 nan 8.230 nan 0.000 0.412 47 K N 2.600 123.006 120.400 0.011 0.000 2.690 47 K HA 0.386 4.708 4.320 0.002 0.000 0.264 47 K C -2.805 173.784 176.600 -0.018 0.000 1.040 47 K CA -1.395 54.899 56.287 0.011 0.000 0.946 47 K CB 2.313 34.817 32.500 0.007 0.000 1.268 47 K HN 0.113 nan 8.250 nan 0.000 0.473 48 P HA -0.000 nan 4.420 nan 0.000 0.267 48 P C -0.392 176.914 177.300 0.011 0.000 1.205 48 P CA -0.017 63.079 63.100 -0.007 0.000 0.765 48 P CB 0.923 32.641 31.700 0.029 0.000 0.828 49 T N 0.920 115.483 114.554 0.014 0.000 2.897 49 T HA 0.396 4.747 4.350 0.002 0.000 0.278 49 T C -1.891 172.829 174.700 0.034 0.000 0.981 49 T CA -2.028 60.084 62.100 0.021 0.000 0.973 49 T CB 0.481 69.360 68.868 0.018 0.000 1.092 49 T HN 0.084 nan 8.240 nan 0.000 0.543 50 P HA 0.087 nan 4.420 nan 0.000 0.223 50 P C 0.694 178.015 177.300 0.035 0.000 1.151 50 P CA 0.652 63.769 63.100 0.030 0.000 0.787 50 P CB 0.030 31.743 31.700 0.022 0.000 0.788 51 E N -1.381 118.843 120.200 0.039 0.000 2.489 51 E HA 0.241 4.592 4.350 0.002 0.000 0.193 51 E C 1.411 178.051 176.600 0.066 0.000 1.057 51 E CA 0.575 57.002 56.400 0.045 0.000 0.866 51 E CB -0.793 28.932 29.700 0.041 0.000 0.916 51 E HN 0.126 nan 8.360 nan 0.000 0.500 52 G N 0.599 109.449 108.800 0.083 0.000 2.157 52 G HA2 -0.236 3.725 3.960 0.002 0.000 0.248 52 G HA3 -0.236 3.725 3.960 0.002 0.000 0.248 52 G C -0.076 174.957 174.900 0.222 0.000 0.979 52 G CA 0.247 45.427 45.100 0.133 0.000 0.650 52 G HN 0.257 nan 8.290 nan 0.000 0.529 53 D N -0.755 119.734 120.400 0.148 0.000 2.529 53 D HA 0.652 5.293 4.640 0.002 0.000 0.273 53 D C -0.046 176.241 176.300 -0.022 0.000 1.197 53 D CA -0.332 53.758 54.000 0.150 0.000 1.070 53 D CB 1.641 42.495 40.800 0.090 0.000 1.134 53 D HN 0.221 nan 8.370 nan 0.000 0.590 54 L N 0.763 121.857 121.223 -0.215 0.000 2.404 54 L HA 0.204 4.545 4.340 0.002 0.000 0.272 54 L C -0.496 176.250 176.870 -0.206 0.000 0.980 54 L CA -0.523 54.119 54.840 -0.331 0.000 0.836 54 L CB 1.349 42.935 42.059 -0.790 0.000 1.238 54 L HN 0.295 nan 8.230 nan 0.000 0.408 55 E N 4.774 124.902 120.200 -0.120 0.000 2.249 55 E HA 0.498 4.849 4.350 0.002 0.000 0.280 55 E C -1.159 175.392 176.600 -0.081 0.000 1.016 55 E CA -0.589 55.761 56.400 -0.082 0.000 0.830 55 E CB 1.763 31.437 29.700 -0.043 0.000 1.081 55 E HN 0.533 nan 8.360 nan 0.000 0.395 56 I N 3.548 124.072 120.570 -0.076 0.000 2.389 56 I HA 0.192 4.363 4.170 0.002 0.000 0.288 56 I C -0.409 175.686 176.117 -0.036 0.000 0.999 56 I CA -0.665 60.596 61.300 -0.064 0.000 1.129 56 I CB 1.658 39.604 38.000 -0.089 0.000 1.288 56 I HN 0.507 nan 8.210 nan 0.000 0.444 57 L N 7.557 128.770 121.223 -0.017 0.000 2.257 57 L HA 0.604 4.946 4.340 0.002 0.000 0.290 57 L C -1.225 175.643 176.870 -0.003 0.000 1.044 57 L CA -0.431 54.404 54.840 -0.008 0.000 0.810 57 L CB 0.844 42.901 42.059 -0.002 0.000 1.193 57 L HN 0.588 nan 8.230 nan 0.000 0.425 58 L N 4.516 125.735 121.223 -0.006 0.000 2.319 58 L HA 0.507 4.848 4.340 0.002 0.000 0.267 58 L C -0.396 176.485 176.870 0.018 0.000 1.011 58 L CA -0.539 54.302 54.840 0.001 0.000 0.818 58 L CB 2.026 44.068 42.059 -0.029 0.000 1.316 58 L HN 0.529 nan 8.230 nan 0.000 0.432 59 Q N 2.403 122.234 119.800 0.052 0.000 2.325 59 Q HA 0.385 4.726 4.340 0.002 0.000 0.270 59 Q C -1.345 174.705 176.000 0.083 0.000 1.020 59 Q CA -0.699 55.152 55.803 0.079 0.000 0.785 59 Q CB 2.523 31.330 28.738 0.116 0.000 1.259 59 Q HN 0.543 nan 8.270 nan 0.000 0.452 60 K N 1.874 122.297 120.400 0.039 0.000 2.259 60 K HA 0.480 4.801 4.320 0.002 0.000 0.249 60 K C -0.335 176.292 176.600 0.044 0.000 0.942 60 K CA -1.009 55.276 56.287 -0.004 0.000 0.816 60 K CB 1.753 34.220 32.500 -0.054 0.000 1.155 60 K HN 0.243 nan 8.250 nan 0.000 0.428 61 R N 2.493 123.022 120.500 0.049 0.000 2.488 61 R HA -0.023 4.319 4.340 0.002 0.000 0.306 61 R C -0.735 175.582 176.300 0.028 0.000 1.271 61 R CA 0.380 56.526 56.100 0.076 0.000 1.022 61 R CB -0.187 30.174 30.300 0.103 0.000 1.054 61 R HN 0.739 nan 8.270 nan 0.000 0.500 62 E N 2.646 122.863 120.200 0.029 0.000 2.267 62 E HA 0.112 4.463 4.350 0.002 0.000 0.241 62 E C -0.164 176.446 176.600 0.016 0.000 0.950 62 E CA -0.093 56.316 56.400 0.014 0.000 0.776 62 E CB 0.021 29.727 29.700 0.010 0.000 1.207 62 E HN 0.580 nan 8.360 nan 0.000 0.436 63 N N 3.129 121.838 118.700 0.014 0.000 2.886 63 N HA -0.261 4.480 4.740 0.002 0.000 0.204 63 N C 0.119 175.639 175.510 0.016 0.000 0.998 63 N CA 1.198 54.256 53.050 0.013 0.000 1.114 63 N CB -0.610 37.882 38.487 0.010 0.000 0.964 63 N HN 0.597 nan 8.380 nan 0.000 0.581 64 D N -2.240 118.173 120.400 0.021 0.000 4.436 64 D HA -0.034 4.607 4.640 0.002 0.000 0.098 64 D C -1.303 175.010 176.300 0.023 0.000 0.396 64 D CA 0.279 54.293 54.000 0.023 0.000 0.574 64 D CB -0.052 40.758 40.800 0.017 0.000 1.641 64 D HN 0.193 nan 8.370 nan 0.000 0.017 65 K N -0.095 120.319 120.400 0.023 0.000 2.258 65 K HA 0.763 5.084 4.320 0.002 0.000 0.236 65 K C -0.629 175.990 176.600 0.031 0.000 1.008 65 K CA -0.647 55.653 56.287 0.022 0.000 0.869 65 K CB 1.800 34.310 32.500 0.017 0.000 1.171 65 K HN 0.011 nan 8.250 nan 0.000 0.447 66 c N 1.653 120.271 118.600 0.031 0.000 2.293 66 c HA 0.652 5.223 4.570 0.002 0.000 0.323 66 c C 0.033 174.142 174.090 0.032 0.000 1.240 66 c CA -0.490 55.864 56.329 0.041 0.000 1.497 66 c CB 0.132 42.668 42.510 0.043 0.000 2.171 66 c HN 0.795 nan 8.230 nan 0.000 0.465 67 A N 3.169 126.007 122.820 0.030 0.000 2.356 67 A HA 0.723 5.044 4.320 0.002 0.000 0.323 67 A C -0.603 176.993 177.584 0.020 0.000 1.119 67 A CA -0.448 51.600 52.037 0.019 0.000 0.790 67 A CB 0.807 19.814 19.000 0.011 0.000 1.273 67 A HN 0.834 nan 8.150 nan 0.000 0.452 68 Q N 0.779 120.588 119.800 0.014 0.000 2.314 68 Q HA 0.374 4.715 4.340 0.002 0.000 0.258 68 Q C -0.483 175.518 176.000 0.003 0.000 0.954 68 Q CA 0.123 55.932 55.803 0.010 0.000 0.890 68 Q CB 0.593 29.336 28.738 0.008 0.000 1.210 68 Q HN 0.747 nan 8.270 nan 0.000 0.410 69 E N 2.920 123.119 120.200 -0.002 0.000 2.290 69 E HA 0.418 4.769 4.350 0.002 0.000 0.274 69 E C -1.866 174.726 176.600 -0.013 0.000 0.889 69 E CA -0.784 55.610 56.400 -0.009 0.000 0.760 69 E CB 1.891 31.581 29.700 -0.016 0.000 1.206 69 E HN 0.441 nan 8.360 nan 0.000 0.419 70 V N 4.890 124.796 119.914 -0.014 0.000 2.378 70 V HA 0.399 4.520 4.120 0.002 0.000 0.288 70 V C -0.636 175.445 176.094 -0.021 0.000 1.016 70 V CA -0.787 61.503 62.300 -0.017 0.000 0.840 70 V CB 1.018 32.834 31.823 -0.012 0.000 0.994 70 V HN 0.620 nan 8.190 nan 0.000 0.431 71 L N 5.137 126.342 121.223 -0.030 0.000 2.317 71 L HA 0.574 4.915 4.340 0.002 0.000 0.281 71 L C -0.423 176.424 176.870 -0.038 0.000 1.024 71 L CA -0.357 54.464 54.840 -0.032 0.000 0.810 71 L CB 1.654 43.687 42.059 -0.043 0.000 1.240 71 L HN 0.595 nan 8.230 nan 0.000 0.427 72 L N 3.941 125.149 121.223 -0.025 0.000 2.321 72 L HA 0.660 5.001 4.340 0.002 0.000 0.272 72 L C 0.024 176.889 176.870 -0.009 0.000 1.050 72 L CA -0.272 54.555 54.840 -0.022 0.000 0.893 72 L CB 0.535 42.591 42.059 -0.005 0.000 1.272 72 L HN 0.675 nan 8.230 nan 0.000 0.435 73 A N 5.212 128.007 122.820 -0.041 0.000 2.404 73 A HA 0.442 4.763 4.320 0.002 0.000 0.273 73 A C 0.001 177.661 177.584 0.127 0.000 1.144 73 A CA -0.356 51.688 52.037 0.013 0.000 0.806 73 A CB -0.024 18.923 19.000 -0.088 0.000 1.080 73 A HN 0.574 nan 8.150 nan 0.000 0.509 74 K N 2.481 123.007 120.400 0.210 0.000 2.110 74 K HA 0.233 4.555 4.320 0.002 0.000 0.263 74 K C -0.037 176.751 176.600 0.313 0.000 0.975 74 K CA -0.711 55.712 56.287 0.227 0.000 0.895 74 K CB 1.650 34.220 32.500 0.117 0.000 1.060 74 K HN 0.757 nan 8.250 nan 0.000 0.448 75 K N 1.518 122.065 120.400 0.246 0.000 2.527 75 K HA -0.046 4.275 4.320 0.002 0.000 0.278 75 K C 0.216 176.804 176.600 -0.021 0.000 0.981 75 K CA 0.490 56.803 56.287 0.042 0.000 1.009 75 K CB 0.441 32.976 32.500 0.059 0.000 0.895 75 K HN 0.814 nan 8.250 nan 0.000 0.493 76 T N -0.326 114.158 114.554 -0.115 0.000 2.768 76 T HA 0.252 4.604 4.350 0.002 0.000 0.268 76 T C 0.240 174.887 174.700 -0.088 0.000 0.969 76 T CA -0.696 61.356 62.100 -0.079 0.000 1.008 76 T CB 0.769 69.589 68.868 -0.080 0.000 1.371 76 T HN 0.476 nan 8.240 nan 0.000 0.587 77 D N -0.300 120.059 120.400 -0.069 0.000 2.339 77 D HA 0.346 4.987 4.640 0.002 0.000 0.217 77 D C -0.017 176.240 176.300 -0.073 0.000 1.050 77 D CA 0.242 54.206 54.000 -0.060 0.000 0.856 77 D CB -0.029 40.747 40.800 -0.041 0.000 0.922 77 D HN 0.453 nan 8.370 nan 0.000 0.518 78 I N 2.283 122.793 120.570 -0.099 0.000 2.406 78 I HA 0.222 4.393 4.170 0.002 0.000 0.290 78 I C -2.204 173.820 176.117 -0.156 0.000 0.999 78 I CA -2.361 58.875 61.300 -0.108 0.000 1.124 78 I CB 2.344 40.284 38.000 -0.100 0.000 1.289 78 I HN -0.308 nan 8.210 nan 0.000 0.441 79 P HA 0.070 nan 4.420 nan 0.000 0.269 79 P C 0.345 177.515 177.300 -0.217 0.000 1.209 79 P CA 0.249 63.251 63.100 -0.164 0.000 0.776 79 P CB 1.032 32.676 31.700 -0.093 0.000 0.876 80 A N 0.719 123.349 122.820 -0.316 0.000 3.396 80 A HA -0.153 4.168 4.320 0.002 0.000 0.267 80 A C 0.298 177.680 177.584 -0.336 0.000 1.139 80 A CA 1.246 53.135 52.037 -0.246 0.000 1.115 80 A CB -2.396 16.583 19.000 -0.035 0.000 1.133 80 A HN 0.365 nan 8.150 nan 0.000 0.920 81 V N 0.737 120.366 119.914 -0.475 0.000 2.357 81 V HA 0.667 4.788 4.120 0.002 0.000 0.284 81 V C -0.257 175.590 176.094 -0.412 0.000 1.018 81 V CA -0.323 61.827 62.300 -0.251 0.000 0.841 81 V CB 0.948 32.684 31.823 -0.145 0.000 0.991 81 V HN 0.373 nan 8.190 nan 0.000 0.437 82 F N 2.925 122.921 119.950 0.076 0.000 2.507 82 F HA 0.580 5.108 4.527 0.001 0.000 0.327 82 F C 0.269 176.094 175.800 0.041 0.000 1.068 82 F CA -0.872 57.156 58.000 0.047 0.000 0.965 82 F CB 1.778 40.800 39.000 0.037 0.000 1.192 82 F HN 0.267 nan 8.300 nan 0.000 0.476 83 K N 4.101 124.626 120.400 0.208 0.000 2.211 83 K HA 0.716 5.037 4.320 0.002 0.000 0.275 83 K C -1.020 175.644 176.600 0.106 0.000 1.024 83 K CA -0.347 56.011 56.287 0.120 0.000 0.887 83 K CB 0.753 33.298 32.500 0.076 0.000 1.084 83 K HN 0.728 nan 8.250 nan 0.000 0.463 84 I N -0.242 120.371 120.570 0.072 0.000 3.264 84 I HA 0.545 4.716 4.170 0.002 0.000 0.315 84 I C -1.017 175.118 176.117 0.029 0.000 1.154 84 I CA -1.170 60.156 61.300 0.043 0.000 0.962 84 I CB 2.193 40.208 38.000 0.025 0.000 1.265 84 I HN 0.462 nan 8.210 nan 0.000 0.463 85 N N 1.630 120.340 118.700 0.016 0.000 2.711 85 N HA 0.743 5.484 4.740 0.002 0.000 0.263 85 N C -1.514 173.997 175.510 0.002 0.000 1.667 85 N CA -0.055 53.002 53.050 0.011 0.000 0.785 85 N CB 1.259 39.753 38.487 0.012 0.000 1.231 85 N HN 1.069 nan 8.380 nan 0.000 0.503 86 A N 0.449 123.268 122.820 -0.002 0.000 2.608 86 A HA 0.561 4.882 4.320 0.002 0.000 0.292 86 A C -0.158 177.415 177.584 -0.019 0.000 1.066 86 A CA -0.623 51.407 52.037 -0.012 0.000 0.676 86 A CB 0.438 19.428 19.000 -0.017 0.000 1.277 86 A HN 0.394 nan 8.150 nan 0.000 0.413 87 L N 0.863 122.071 121.223 -0.026 0.000 3.839 87 L HA -0.305 4.036 4.340 0.002 0.000 0.416 87 L C 0.119 176.975 176.870 -0.024 0.000 1.195 87 L CA 0.975 55.795 54.840 -0.034 0.000 0.946 87 L CB -1.550 40.479 42.059 -0.051 0.000 1.891 87 L HN 0.957 nan 8.230 nan 0.000 0.963 88 D N -2.294 118.098 120.400 -0.013 0.000 2.911 88 D HA -0.135 4.506 4.640 0.002 0.000 0.199 88 D C 0.551 176.851 176.300 0.001 0.000 1.041 88 D CA 1.743 55.741 54.000 -0.005 0.000 1.013 88 D CB -0.362 40.435 40.800 -0.004 0.000 1.093 88 D HN 0.668 nan 8.370 nan 0.000 0.431 89 E N -0.218 119.981 120.200 -0.001 0.000 2.320 89 E HA 0.550 4.901 4.350 0.002 0.000 0.264 89 E C 1.062 177.670 176.600 0.015 0.000 0.923 89 E CA -0.512 55.892 56.400 0.006 0.000 0.796 89 E CB 1.198 30.895 29.700 -0.005 0.000 1.262 89 E HN 0.185 nan 8.360 nan 0.000 0.428 90 N N -0.487 118.230 118.700 0.027 0.000 2.082 90 N HA 0.011 4.752 4.740 0.002 0.000 0.228 90 N C -0.437 175.106 175.510 0.055 0.000 1.341 90 N CA -0.041 53.030 53.050 0.035 0.000 0.873 90 N CB 0.972 39.477 38.487 0.029 0.000 1.137 90 N HN 0.246 nan 8.380 nan 0.000 0.505 91 Q N 0.545 120.386 119.800 0.068 0.000 2.331 91 Q HA 0.543 4.884 4.340 0.002 0.000 0.272 91 Q C -1.933 174.142 176.000 0.126 0.000 1.062 91 Q CA -0.903 54.967 55.803 0.112 0.000 0.806 91 Q CB 2.802 31.614 28.738 0.123 0.000 1.312 91 Q HN 0.167 nan 8.270 nan 0.000 0.431 92 L N 3.551 124.889 121.223 0.191 0.000 2.422 92 L HA 0.758 5.099 4.340 0.002 0.000 0.264 92 L C -1.956 175.119 176.870 0.341 0.000 0.984 92 L CA -0.819 54.104 54.840 0.138 0.000 0.819 92 L CB 1.558 43.654 42.059 0.063 0.000 1.330 92 L HN 0.658 nan 8.230 nan 0.000 0.410 93 F N 2.422 122.452 119.950 0.134 0.000 2.631 93 F HA 0.743 5.270 4.527 0.001 0.000 0.308 93 F C -1.908 173.942 175.800 0.082 0.000 1.097 93 F CA -1.258 56.843 58.000 0.170 0.000 0.952 93 F CB 1.188 40.248 39.000 0.100 0.000 1.307 93 F HN 0.352 nan 8.300 nan 0.000 0.450 94 L N 3.304 124.705 121.223 0.296 0.000 2.309 94 L HA 0.600 4.941 4.340 0.002 0.000 0.282 94 L C -0.925 176.077 176.870 0.220 0.000 1.036 94 L CA -0.892 54.023 54.840 0.127 0.000 0.806 94 L CB 1.887 43.969 42.059 0.039 0.000 1.220 94 L HN 0.721 nan 8.230 nan 0.000 0.429 95 L N 3.027 124.341 121.223 0.151 0.000 2.406 95 L HA 0.385 4.726 4.340 0.002 0.000 0.270 95 L C -1.258 175.662 176.870 0.083 0.000 0.982 95 L CA -0.464 54.476 54.840 0.167 0.000 0.843 95 L CB 2.101 44.292 42.059 0.220 0.000 1.225 95 L HN 0.573 nan 8.230 nan 0.000 0.412 96 D N 2.913 123.354 120.400 0.069 0.000 2.317 96 D HA 0.409 5.050 4.640 0.002 0.000 0.234 96 D C -0.183 176.154 176.300 0.062 0.000 1.112 96 D CA 0.054 54.088 54.000 0.056 0.000 0.840 96 D CB 1.190 42.022 40.800 0.053 0.000 1.078 96 D HN 0.537 nan 8.370 nan 0.000 0.486 97 T N 0.309 114.917 114.554 0.089 0.000 2.907 97 T HA 0.446 4.797 4.350 0.002 0.000 0.290 97 T C -0.274 174.496 174.700 0.117 0.000 1.066 97 T CA -0.873 61.279 62.100 0.087 0.000 1.012 97 T CB 1.122 70.064 68.868 0.124 0.000 1.184 97 T HN 0.345 nan 8.240 nan 0.000 0.522 98 D N 0.406 120.851 120.400 0.074 0.000 2.735 98 D HA -0.170 4.471 4.640 0.002 0.000 0.235 98 D C -1.012 175.414 176.300 0.209 0.000 1.175 98 D CA 1.015 55.098 54.000 0.137 0.000 0.683 98 D CB -1.979 38.993 40.800 0.287 0.000 1.008 98 D HN 0.753 nan 8.370 nan 0.000 0.416 99 Y N -1.207 119.133 120.300 0.065 0.000 2.945 99 Y HA -0.291 4.260 4.550 0.002 0.000 0.161 99 Y C 0.793 176.716 175.900 0.039 0.000 1.672 99 Y CA 0.493 58.620 58.100 0.046 0.000 0.920 99 Y CB -1.501 36.981 38.460 0.036 0.000 1.489 99 Y HN 0.355 nan 8.280 nan 0.000 0.354 100 D N -1.289 119.196 120.400 0.141 0.000 2.903 100 D HA -0.272 4.369 4.640 0.002 0.000 0.228 100 D C 1.082 177.440 176.300 0.096 0.000 1.178 100 D CA 1.614 55.682 54.000 0.114 0.000 0.740 100 D CB -1.134 39.733 40.800 0.111 0.000 1.077 100 D HN 0.683 nan 8.370 nan 0.000 0.419 101 S N -1.634 114.097 115.700 0.051 0.000 2.539 101 S HA 0.022 4.493 4.470 0.002 0.000 0.221 101 S C 0.377 174.767 174.600 -0.350 0.000 0.987 101 S CA -0.274 57.867 58.200 -0.098 0.000 0.929 101 S CB 0.694 63.817 63.200 -0.128 0.000 0.832 101 S HN 0.301 nan 8.310 nan 0.000 0.492 102 H N 0.673 119.822 119.070 0.131 0.000 3.172 102 H HA 0.458 5.015 4.556 0.002 0.000 0.322 102 H C -1.578 173.767 175.328 0.028 0.000 1.003 102 H CA -0.820 55.287 56.048 0.097 0.000 1.466 102 H CB 1.384 31.202 29.762 0.093 0.000 1.673 102 H HN 0.184 nan 8.280 nan 0.000 0.512 103 L N 4.356 125.609 121.223 0.049 0.000 2.276 103 L HA 0.287 4.628 4.340 0.002 0.000 0.286 103 L C -0.894 175.885 176.870 -0.152 0.000 1.061 103 L CA -0.396 54.343 54.840 -0.168 0.000 0.807 103 L CB 0.492 42.175 42.059 -0.626 0.000 1.177 103 L HN 0.369 nan 8.230 nan 0.000 0.429 104 L N 5.629 126.808 121.223 -0.073 0.000 2.317 104 L HA 0.537 4.878 4.340 0.002 0.000 0.281 104 L C -0.552 176.244 176.870 -0.124 0.000 1.024 104 L CA -0.081 54.732 54.840 -0.046 0.000 0.810 104 L CB 1.615 43.739 42.059 0.108 0.000 1.240 104 L HN 0.515 nan 8.230 nan 0.000 0.427 105 L N 2.976 124.096 121.223 -0.171 0.000 2.325 105 L HA 0.678 5.019 4.340 0.002 0.000 0.281 105 L C -1.317 175.387 176.870 -0.276 0.000 1.004 105 L CA -0.013 54.690 54.840 -0.228 0.000 0.823 105 L CB 1.014 42.938 42.059 -0.225 0.000 1.236 105 L HN 0.691 nan 8.230 nan 0.000 0.415 106 c N 5.095 123.383 118.600 -0.521 0.000 2.634 106 c HA 0.723 5.294 4.570 0.002 0.000 0.313 106 c C -0.148 173.574 174.090 -0.613 0.000 1.198 106 c CA -0.789 55.145 56.329 -0.659 0.000 1.605 106 c CB 1.755 43.625 42.510 -1.067 0.000 2.196 106 c HN 0.830 nan 8.230 nan 0.000 0.486 107 M N 1.797 121.208 119.600 -0.315 0.000 2.518 107 M HA 0.577 5.058 4.480 0.002 0.000 0.300 107 M C -0.708 175.560 176.300 -0.053 0.000 1.175 107 M CA -0.192 55.015 55.300 -0.155 0.000 0.890 107 M CB 2.410 34.950 32.600 -0.099 0.000 1.710 107 M HN 0.720 nan 8.290 nan 0.000 0.453 108 E N 0.775 120.986 120.200 0.020 0.000 2.433 108 E HA 0.375 4.726 4.350 0.002 0.000 0.278 108 E C -1.596 175.033 176.600 0.048 0.000 0.976 108 E CA -0.860 55.574 56.400 0.056 0.000 0.793 108 E CB 2.376 32.149 29.700 0.120 0.000 1.311 108 E HN 0.513 nan 8.360 nan 0.000 0.460 109 N N 0.745 119.469 118.700 0.041 0.000 2.479 109 N HA 0.079 4.820 4.740 0.002 0.000 0.261 109 N C 0.302 175.830 175.510 0.030 0.000 0.979 109 N CA 0.012 53.082 53.050 0.033 0.000 0.930 109 N CB 1.455 39.960 38.487 0.030 0.000 1.172 109 N HN 0.504 nan 8.380 nan 0.000 0.499 110 S N 2.211 117.928 115.700 0.028 0.000 2.440 110 S HA -0.164 4.308 4.470 0.002 0.000 0.238 110 S C 1.895 176.502 174.600 0.012 0.000 1.010 110 S CA 0.952 59.164 58.200 0.019 0.000 0.972 110 S CB -0.166 63.044 63.200 0.016 0.000 0.774 110 S HN 0.566 nan 8.310 nan 0.000 0.501 111 A N 0.689 123.519 122.820 0.016 0.000 2.024 111 A HA 0.134 4.455 4.320 0.002 0.000 0.220 111 A C 1.594 179.189 177.584 0.018 0.000 1.164 111 A CA 1.371 53.419 52.037 0.017 0.000 0.643 111 A CB -0.392 18.622 19.000 0.023 0.000 0.806 111 A HN 0.668 nan 8.150 nan 0.000 0.451 112 S N -1.882 113.826 115.700 0.015 0.000 2.849 112 S HA 0.379 4.850 4.470 0.002 0.000 0.141 112 S C -2.422 172.160 174.600 -0.032 0.000 1.109 112 S CA -0.589 57.610 58.200 -0.002 0.000 1.106 112 S CB 0.456 63.703 63.200 0.078 0.000 1.637 112 S HN 0.045 nan 8.310 nan 0.000 0.457 113 P HA -0.129 nan 4.420 nan 0.000 0.216 113 P C 1.042 178.302 177.300 -0.067 0.000 1.154 113 P CA 1.449 64.532 63.100 -0.028 0.000 0.865 113 P CB 0.162 31.850 31.700 -0.021 0.000 0.789 114 E N -1.894 118.202 120.200 -0.173 0.000 2.204 114 E HA -0.172 4.179 4.350 0.002 0.000 0.195 114 E C 1.723 178.164 176.600 -0.264 0.000 0.990 114 E CA 1.118 57.366 56.400 -0.255 0.000 0.821 114 E CB -0.718 28.748 29.700 -0.390 0.000 0.750 114 E HN 0.564 nan 8.360 nan 0.000 0.477 115 H N -1.775 117.301 119.070 0.009 0.000 2.582 115 H HA 0.156 4.712 4.556 -0.001 0.000 0.269 115 H C 1.593 176.925 175.328 0.006 0.000 0.962 115 H CA 0.813 56.864 56.048 0.006 0.000 1.230 115 H CB 0.609 30.374 29.762 0.004 0.000 1.445 115 H HN 0.130 nan 8.280 nan 0.000 0.528 116 S N 0.226 115.980 115.700 0.091 0.000 2.524 116 S HA 0.106 4.577 4.470 0.002 0.000 0.215 116 S C 0.603 175.224 174.600 0.035 0.000 0.986 116 S CA -0.436 57.800 58.200 0.059 0.000 0.911 116 S CB 0.129 63.357 63.200 0.047 0.000 0.805 116 S HN 0.192 nan 8.310 nan 0.000 0.501 117 L N 3.809 125.052 121.223 0.033 0.000 2.500 117 L HA 0.359 4.701 4.340 0.002 0.000 0.272 117 L C -0.612 176.267 176.870 0.014 0.000 1.149 117 L CA -0.300 54.558 54.840 0.030 0.000 0.897 117 L CB 0.915 43.001 42.059 0.045 0.000 1.178 117 L HN 0.354 nan 8.230 nan 0.000 0.473 118 V N 2.226 122.132 119.914 -0.012 0.000 2.789 118 V HA 0.610 4.731 4.120 0.002 0.000 0.311 118 V C -0.497 175.575 176.094 -0.037 0.000 1.073 118 V CA -0.861 61.434 62.300 -0.010 0.000 0.921 118 V CB 1.607 33.421 31.823 -0.014 0.000 1.009 118 V HN 0.785 nan 8.190 nan 0.000 0.426 119 c N 3.682 122.301 118.600 0.031 0.000 2.634 119 c HA 0.757 5.328 4.570 0.002 0.000 0.313 119 c C -0.316 173.871 174.090 0.161 0.000 1.198 119 c CA -0.378 55.990 56.329 0.066 0.000 1.605 119 c CB 1.691 44.292 42.510 0.152 0.000 2.196 119 c HN 1.024 nan 8.230 nan 0.000 0.486 120 Q N 0.811 120.629 119.800 0.031 0.000 2.365 120 Q HA 0.501 4.843 4.340 0.002 0.000 0.269 120 Q C -0.777 175.049 176.000 -0.289 0.000 1.061 120 Q CA -0.191 55.559 55.803 -0.089 0.000 0.816 120 Q CB 2.227 30.910 28.738 -0.091 0.000 1.325 120 Q HN 0.710 nan 8.270 nan 0.000 0.446 121 S N 2.863 118.171 115.700 -0.654 0.000 2.452 121 S HA 0.480 4.951 4.470 0.002 0.000 0.284 121 S C -0.540 173.891 174.600 -0.282 0.000 1.171 121 S CA -0.536 57.246 58.200 -0.697 0.000 1.064 121 S CB 0.091 62.519 63.200 -1.287 0.000 0.967 121 S HN 0.424 nan 8.310 nan 0.000 0.484 122 L N 3.919 125.047 121.223 -0.159 0.000 2.331 122 L HA 0.899 5.240 4.340 0.002 0.000 0.275 122 L C 0.184 177.219 176.870 0.274 0.000 1.022 122 L CA -0.786 54.055 54.840 0.003 0.000 0.812 122 L CB 1.656 43.571 42.059 -0.240 0.000 1.257 122 L HN 0.755 nan 8.230 nan 0.000 0.435 123 A N 1.513 124.636 122.820 0.506 0.000 2.594 123 A HA 0.602 4.923 4.320 0.002 0.000 0.291 123 A C 0.156 178.021 177.584 0.468 0.000 1.105 123 A CA -0.685 51.679 52.037 0.545 0.000 0.694 123 A CB 1.719 20.894 19.000 0.293 0.000 1.291 123 A HN 0.657 nan 8.150 nan 0.000 0.410 124 R N 0.016 120.606 120.500 0.150 0.000 2.189 124 R HA 0.023 4.364 4.340 0.002 0.000 0.218 124 R C 0.763 177.116 176.300 0.089 0.000 1.074 124 R CA 1.682 57.736 56.100 -0.075 0.000 0.991 124 R CB -0.602 29.555 30.300 -0.238 0.000 0.883 124 R HN 0.933 nan 8.270 nan 0.000 0.457 125 T N -3.458 111.093 114.554 -0.005 0.000 2.888 125 T HA 0.326 4.677 4.350 0.002 0.000 0.288 125 T C 0.591 175.024 174.700 -0.445 0.000 1.063 125 T CA -0.861 61.057 62.100 -0.302 0.000 1.010 125 T CB 1.432 70.196 68.868 -0.174 0.000 1.214 125 T HN -0.064 nan 8.240 nan 0.000 0.533 126 L N 0.298 121.156 121.223 -0.609 0.000 2.591 126 L HA 0.342 4.683 4.340 0.002 0.000 0.228 126 L C 0.749 177.536 176.870 -0.138 0.000 1.133 126 L CA 0.463 55.112 54.840 -0.319 0.000 0.880 126 L CB -0.916 40.962 42.059 -0.302 0.000 1.033 126 L HN 0.686 nan 8.230 nan 0.000 0.450 127 E N 0.546 120.679 120.200 -0.110 0.000 2.493 127 E HA 0.172 4.523 4.350 0.002 0.000 0.255 127 E C -0.504 176.086 176.600 -0.018 0.000 0.999 127 E CA 0.120 56.488 56.400 -0.053 0.000 0.934 127 E CB 0.585 30.259 29.700 -0.043 0.000 0.940 127 E HN 0.220 nan 8.360 nan 0.000 0.473 128 V N 0.382 120.287 119.914 -0.015 0.000 3.126 128 V HA 0.692 4.813 4.120 0.002 0.000 0.314 128 V C -0.413 175.683 176.094 0.003 0.000 1.138 128 V CA -1.036 61.261 62.300 -0.004 0.000 1.034 128 V CB 2.263 34.081 31.823 -0.009 0.000 1.075 128 V HN 0.777 nan 8.190 nan 0.000 0.442 129 D N -1.508 118.898 120.400 0.010 0.000 2.769 129 D HA 0.196 4.837 4.640 0.002 0.000 0.309 129 D C 0.016 176.329 176.300 0.021 0.000 1.315 129 D CA -0.398 53.611 54.000 0.015 0.000 0.780 129 D CB 0.533 41.344 40.800 0.018 0.000 1.312 129 D HN 0.309 nan 8.370 nan 0.000 0.437 130 D N -0.374 120.040 120.400 0.023 0.000 2.104 130 D HA -0.199 4.442 4.640 0.002 0.000 0.194 130 D C 1.614 177.933 176.300 0.031 0.000 0.994 130 D CA 1.713 55.729 54.000 0.027 0.000 0.830 130 D CB -0.034 40.781 40.800 0.024 0.000 0.959 130 D HN 0.540 nan 8.370 nan 0.000 0.452 131 Q N 0.166 119.985 119.800 0.032 0.000 2.096 131 Q HA -0.159 4.183 4.340 0.002 0.000 0.204 131 Q C 2.402 178.422 176.000 0.033 0.000 0.982 131 Q CA 1.038 56.865 55.803 0.039 0.000 0.850 131 Q CB -0.169 28.597 28.738 0.048 0.000 0.901 131 Q HN 0.337 nan 8.270 nan 0.000 0.422 132 I N 0.090 120.671 120.570 0.019 0.000 2.315 132 I HA -0.265 3.906 4.170 0.002 0.000 0.248 132 I C 2.435 178.531 176.117 -0.035 0.000 1.117 132 I CA 1.000 62.272 61.300 -0.047 0.000 1.404 132 I CB -0.169 37.817 38.000 -0.024 0.000 1.071 132 I HN 0.157 nan 8.210 nan 0.000 0.419 133 R N 0.592 121.111 120.500 0.030 0.000 2.120 133 R HA -0.159 4.182 4.340 0.002 0.000 0.234 133 R C 2.028 178.392 176.300 0.107 0.000 1.123 133 R CA 1.233 57.398 56.100 0.109 0.000 0.975 133 R CB -0.231 30.127 30.300 0.096 0.000 0.866 133 R HN 0.444 nan 8.270 nan 0.000 0.446 134 E N 0.488 120.722 120.200 0.057 0.000 2.107 134 E HA -0.108 4.244 4.350 0.002 0.000 0.191 134 E C 1.738 178.362 176.600 0.040 0.000 0.982 134 E CA 0.852 57.276 56.400 0.040 0.000 0.809 134 E CB 0.160 29.880 29.700 0.032 0.000 0.756 134 E HN 0.211 nan 8.360 nan 0.000 0.459 135 K N 0.042 120.463 120.400 0.036 0.000 2.097 135 K HA -0.119 4.202 4.320 0.002 0.000 0.205 135 K C 1.887 178.530 176.600 0.072 0.000 1.050 135 K CA 0.788 57.094 56.287 0.032 0.000 0.938 135 K CB -0.116 32.375 32.500 -0.015 0.000 0.718 135 K HN 0.059 nan 8.250 nan 0.000 0.442 136 F N 2.785 122.665 119.950 -0.117 0.000 2.102 136 F HA -0.158 4.371 4.527 0.002 0.000 0.298 136 F C 1.671 177.449 175.800 -0.037 0.000 1.105 136 F CA 1.556 59.507 58.000 -0.082 0.000 1.239 136 F CB -0.309 38.639 39.000 -0.085 0.000 0.991 136 F HN 0.027 nan 8.300 nan 0.000 0.474 137 E N -0.112 120.020 120.200 -0.114 0.000 2.085 137 E HA -0.242 4.109 4.350 0.002 0.000 0.194 137 E C 1.864 178.397 176.600 -0.111 0.000 0.994 137 E CA 1.450 57.736 56.400 -0.190 0.000 0.801 137 E CB -0.357 29.283 29.700 -0.099 0.000 0.743 137 E HN 0.418 nan 8.360 nan 0.000 0.453 138 D N 0.774 121.150 120.400 -0.040 0.000 2.104 138 D HA -0.181 4.460 4.640 0.002 0.000 0.194 138 D C 1.964 178.251 176.300 -0.021 0.000 0.994 138 D CA 1.574 55.563 54.000 -0.018 0.000 0.830 138 D CB -0.399 40.409 40.800 0.013 0.000 0.959 138 D HN 0.205 nan 8.370 nan 0.000 0.452 139 A N 0.762 123.582 122.820 -0.001 0.000 1.902 139 A HA -0.113 4.208 4.320 0.002 0.000 0.217 139 A C 2.439 180.009 177.584 -0.022 0.000 1.181 139 A CA 0.893 52.939 52.037 0.015 0.000 0.623 139 A CB -0.852 18.199 19.000 0.084 0.000 0.818 139 A HN 0.214 nan 8.150 nan 0.000 0.443 140 L N -0.582 120.576 121.223 -0.108 0.000 2.127 140 L HA -0.223 4.118 4.340 0.002 0.000 0.211 140 L C 2.317 179.135 176.870 -0.086 0.000 1.089 140 L CA 1.605 56.361 54.840 -0.141 0.000 0.757 140 L CB -0.426 41.443 42.059 -0.317 0.000 0.899 140 L HN 0.398 nan 8.230 nan 0.000 0.434 141 K N -0.500 119.855 120.400 -0.075 0.000 2.362 141 K HA -0.099 4.223 4.320 0.002 0.000 0.200 141 K C 1.871 178.451 176.600 -0.035 0.000 1.046 141 K CA 1.568 57.824 56.287 -0.052 0.000 0.952 141 K CB -0.247 32.227 32.500 -0.043 0.000 0.753 141 K HN 0.453 nan 8.250 nan 0.000 0.466 142 T N -0.977 113.560 114.554 -0.027 0.000 3.148 142 T HA 0.060 4.411 4.350 0.002 0.000 0.253 142 T C 0.604 175.290 174.700 -0.022 0.000 1.134 142 T CA -0.076 62.010 62.100 -0.023 0.000 1.051 142 T CB -0.028 68.829 68.868 -0.018 0.000 0.959 142 T HN -0.163 nan 8.240 nan 0.000 0.525 143 L N 1.632 122.846 121.223 -0.015 0.000 2.418 143 L HA 0.451 4.792 4.340 0.002 0.000 0.265 143 L C 1.813 178.672 176.870 -0.019 0.000 1.143 143 L CA 0.023 54.860 54.840 -0.006 0.000 0.809 143 L CB 1.203 43.275 42.059 0.022 0.000 1.124 143 L HN 0.168 nan 8.230 nan 0.000 0.456 144 S N 1.473 117.160 115.700 -0.022 0.000 2.357 144 S HA -0.028 4.443 4.470 0.002 0.000 0.221 144 S C 0.672 175.258 174.600 -0.023 0.000 1.031 144 S CA 0.631 58.815 58.200 -0.027 0.000 0.982 144 S CB 0.066 63.245 63.200 -0.035 0.000 0.853 144 S HN 0.455 nan 8.310 nan 0.000 0.458 145 V N 3.550 123.454 119.914 -0.016 0.000 2.470 145 V HA 0.434 4.555 4.120 0.002 0.000 0.276 145 V C -2.727 173.355 176.094 -0.019 0.000 1.040 145 V CA -2.329 59.958 62.300 -0.021 0.000 1.008 145 V CB 0.345 32.154 31.823 -0.023 0.000 0.990 145 V HN 0.190 nan 8.190 nan 0.000 0.477 146 P HA 0.152 nan 4.420 nan 0.000 0.262 146 P C -0.429 176.854 177.300 -0.028 0.000 1.182 146 P CA 0.557 63.642 63.100 -0.025 0.000 0.761 146 P CB 0.210 31.899 31.700 -0.018 0.000 0.795 147 M N 2.649 122.221 119.600 -0.048 0.000 2.619 147 M HA 0.460 4.941 4.480 0.002 0.000 0.297 147 M C 0.216 176.472 176.300 -0.072 0.000 1.229 147 M CA -0.701 54.563 55.300 -0.060 0.000 0.860 147 M CB 2.797 35.340 32.600 -0.094 0.000 1.741 147 M HN 0.325 nan 8.290 nan 0.000 0.462 148 R N 1.362 121.827 120.500 -0.059 0.000 2.561 148 R HA 0.748 5.090 4.340 0.002 0.000 0.297 148 R C -0.770 175.500 176.300 -0.050 0.000 0.969 148 R CA -0.716 55.352 56.100 -0.052 0.000 0.879 148 R CB 1.950 32.238 30.300 -0.019 0.000 1.178 148 R HN 0.848 nan 8.270 nan 0.000 0.445 149 I N 4.190 124.725 120.570 -0.057 0.000 2.474 149 I HA 0.197 4.368 4.170 0.002 0.000 0.287 149 I C -0.467 175.682 176.117 0.053 0.000 1.048 149 I CA -0.722 60.585 61.300 0.012 0.000 1.383 149 I CB 0.729 38.753 38.000 0.039 0.000 1.412 149 I HN 0.632 nan 8.210 nan 0.000 0.531 150 L N 7.705 128.981 121.223 0.089 0.000 2.461 150 L HA 0.310 4.651 4.340 0.002 0.000 0.272 150 L C -1.988 174.926 176.870 0.072 0.000 1.197 150 L CA -1.668 53.216 54.840 0.074 0.000 0.836 150 L CB -0.408 41.698 42.059 0.079 0.000 1.105 150 L HN 0.509 nan 8.230 nan 0.000 0.477 151 P HA 0.026 nan 4.420 nan 0.000 0.265 151 P C -0.557 176.771 177.300 0.046 0.000 1.193 151 P CA -0.195 62.930 63.100 0.043 0.000 0.765 151 P CB 0.516 32.236 31.700 0.032 0.000 0.823 152 A N 3.296 126.140 122.820 0.040 0.000 2.511 152 A HA 0.104 4.426 4.320 0.002 0.000 0.242 152 A C 0.172 177.769 177.584 0.021 0.000 1.069 152 A CA 0.357 52.413 52.037 0.031 0.000 0.763 152 A CB -0.405 18.609 19.000 0.024 0.000 1.001 152 A HN 0.595 nan 8.150 nan 0.000 0.498 153 Q N 2.189 121.998 119.800 0.015 0.000 2.290 153 Q HA 0.406 4.747 4.340 0.002 0.000 0.269 153 Q C -0.231 175.761 176.000 -0.013 0.000 1.016 153 Q CA -0.825 54.980 55.803 0.005 0.000 0.754 153 Q CB 1.267 30.012 28.738 0.010 0.000 1.247 153 Q HN 0.674 nan 8.270 nan 0.000 0.451 154 L N 1.714 122.927 121.223 -0.016 0.000 2.056 154 L HA -0.002 4.339 4.340 0.002 0.000 0.207 154 L C 0.365 177.209 176.870 -0.043 0.000 1.078 154 L CA 1.751 56.575 54.840 -0.027 0.000 0.749 154 L CB 0.016 42.063 42.059 -0.020 0.000 0.901 154 L HN 0.568 nan 8.230 nan 0.000 0.433 155 E N 0.290 120.465 120.200 -0.042 0.000 2.199 155 E HA 0.428 4.779 4.350 0.002 0.000 0.269 155 E C -0.595 175.963 176.600 -0.070 0.000 0.899 155 E CA -0.321 56.045 56.400 -0.057 0.000 0.772 155 E CB 2.141 31.817 29.700 -0.040 0.000 1.155 155 E HN 0.068 nan 8.360 nan 0.000 0.408 156 E N 1.958 122.086 120.200 -0.121 0.000 2.287 156 E HA 0.079 4.430 4.350 0.002 0.000 0.274 156 E C -0.806 175.685 176.600 -0.182 0.000 0.896 156 E CA -0.544 55.764 56.400 -0.154 0.000 0.788 156 E CB 2.536 32.068 29.700 -0.280 0.000 1.244 156 E HN 0.448 nan 8.360 nan 0.000 0.408 157 Q N 1.129 120.887 119.800 -0.070 0.000 2.311 157 Q HA 0.106 4.447 4.340 0.002 0.000 0.272 157 Q C -0.106 175.892 176.000 -0.003 0.000 1.012 157 Q CA 0.501 56.285 55.803 -0.032 0.000 0.891 157 Q CB 0.331 29.075 28.738 0.011 0.000 1.201 157 Q HN 0.780 nan 8.270 nan 0.000 0.391 158 c N 1.510 120.104 118.600 -0.010 0.000 5.277 158 c HA -0.144 4.427 4.570 0.002 0.000 0.225 158 c C 0.434 174.530 174.090 0.010 0.000 1.237 158 c CA 0.657 57.032 56.329 0.076 0.000 1.297 158 c CB -2.113 40.520 42.510 0.205 0.000 1.947 158 c HN 0.953 nan 8.230 nan 0.000 0.642 159 R N 1.069 121.370 120.500 -0.331 0.000 2.230 159 R HA 0.556 4.897 4.340 0.002 0.000 0.337 159 R C -0.038 176.173 176.300 -0.148 0.000 1.063 159 R CA 0.015 55.822 56.100 -0.488 0.000 0.935 159 R CB 0.488 30.235 30.300 -0.922 0.000 1.121 159 R HN 0.360 nan 8.270 nan 0.000 0.486 160 V N 0.000 119.909 119.914 -0.008 0.000 2.409 160 V HA 0.000 4.121 4.120 0.002 0.000 0.244 160 V CA 0.000 62.341 62.300 0.068 0.000 1.235 160 V CB 0.000 31.855 31.823 0.054 0.000 1.184 160 V HN 0.000 nan 8.190 nan 0.000 0.556