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 2wcm_1_A DATA FIRST_RESID 1 DATA SEQUENCE TAEVMSHVTA HFGKTLEEcR EESGLSVDIL DEFKHFWSDD FDVVHRELGc DATA SEQUENCE AIIcMSNKFS LMDDDVRMHH VNMDEYIKSF PNGQVLAEKM VKLIHNcEKQ DATA SEQUENCE FDTETDDcTR VVKVAAcFKE DSRKEGIAPE VAMVEAVIEK Y 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.662 174.700 -0.063 0.000 1.109 1 T CA 0.000 62.080 62.100 -0.033 0.000 1.349 1 T CB 0.000 68.852 68.868 -0.027 0.000 0.612 2 A N 0.198 122.965 122.820 -0.089 0.000 1.930 2 A HA 0.029 4.338 4.320 -0.018 0.000 0.217 2 A C 2.098 179.613 177.584 -0.115 0.000 1.175 2 A CA 2.177 54.125 52.037 -0.148 0.000 0.627 2 A CB -1.127 17.779 19.000 -0.158 0.000 0.815 2 A HN 0.990 nan 8.150 nan 0.000 0.443 3 E N -0.098 120.071 120.200 -0.052 0.000 2.058 3 E HA -0.160 4.179 4.350 -0.018 0.000 0.194 3 E C 1.855 178.505 176.600 0.082 0.000 0.997 3 E CA 1.653 58.060 56.400 0.012 0.000 0.801 3 E CB -0.163 29.557 29.700 0.032 0.000 0.746 3 E HN 0.331 nan 8.360 nan 0.000 0.450 4 V N 0.929 120.854 119.914 0.018 0.000 2.343 4 V HA -0.289 3.820 4.120 -0.018 0.000 0.247 4 V C 2.467 178.542 176.094 -0.032 0.000 1.051 4 V CA 1.949 64.248 62.300 -0.001 0.000 1.036 4 V CB -0.507 31.298 31.823 -0.030 0.000 0.654 4 V HN 0.399 nan 8.190 nan 0.000 0.451 5 M N 0.498 120.061 119.600 -0.061 0.000 2.202 5 M HA -0.161 4.308 4.480 -0.018 0.000 0.262 5 M C 2.244 178.476 176.300 -0.113 0.000 1.063 5 M CA 1.859 57.104 55.300 -0.091 0.000 1.097 5 M CB -0.587 31.920 32.600 -0.156 0.000 1.382 5 M HN 0.316 nan 8.290 nan 0.000 0.413 6 S N -0.601 115.028 115.700 -0.118 0.000 2.370 6 S HA -0.180 4.279 4.470 -0.018 0.000 0.226 6 S C 1.857 176.380 174.600 -0.128 0.000 1.033 6 S CA 1.355 59.482 58.200 -0.121 0.000 1.011 6 S CB -0.804 62.314 63.200 -0.135 0.000 0.852 6 S HN 0.620 nan 8.310 nan 0.000 0.457 7 H N 0.232 119.203 119.070 -0.165 0.000 2.357 7 H HA 0.029 4.576 4.556 -0.015 0.000 0.301 7 H C 2.328 177.302 175.328 -0.589 0.000 1.082 7 H CA 1.484 57.395 56.048 -0.228 0.000 1.342 7 H CB -0.343 29.329 29.762 -0.150 0.000 1.389 7 H HN 0.228 nan 8.280 nan 0.000 0.511 8 V N 0.745 120.270 119.914 -0.649 0.000 2.295 8 V HA -0.243 3.866 4.120 -0.018 0.000 0.246 8 V C 2.495 178.489 176.094 -0.166 0.000 1.049 8 V CA 2.216 64.016 62.300 -0.835 0.000 1.024 8 V CB -0.806 30.725 31.823 -0.486 0.000 0.648 8 V HN 0.461 nan 8.190 nan 0.000 0.447 9 T N 0.403 114.986 114.554 0.049 0.000 2.746 9 T HA -0.160 4.179 4.350 -0.018 0.000 0.267 9 T C 2.048 176.916 174.700 0.280 0.000 1.039 9 T CA 1.642 63.934 62.100 0.319 0.000 1.142 9 T CB -0.448 68.694 68.868 0.457 0.000 0.866 9 T HN 0.574 nan 8.240 nan 0.000 0.444 10 A N 1.252 124.149 122.820 0.129 0.000 1.933 10 A HA -0.178 4.131 4.320 -0.018 0.000 0.218 10 A C 2.179 179.835 177.584 0.119 0.000 1.175 10 A CA 1.672 53.770 52.037 0.102 0.000 0.628 10 A CB -0.821 18.197 19.000 0.030 0.000 0.814 10 A HN 0.650 nan 8.150 nan 0.000 0.444 11 H N -1.716 117.403 119.070 0.081 0.000 2.333 11 H HA -0.120 4.433 4.556 -0.005 0.000 0.302 11 H C 1.949 177.400 175.328 0.205 0.000 1.075 11 H CA 1.862 58.008 56.048 0.164 0.000 1.348 11 H CB -0.519 29.455 29.762 0.353 0.000 1.393 11 H HN 0.433 nan 8.280 nan 0.000 0.509 12 F N 1.536 121.613 119.950 0.211 0.000 2.154 12 F HA -0.106 4.416 4.527 -0.009 0.000 0.301 12 F C 2.462 178.157 175.800 -0.176 0.000 1.087 12 F CA 1.814 59.889 58.000 0.126 0.000 1.274 12 F CB -0.556 38.515 39.000 0.119 0.000 1.009 12 F HN 0.221 nan 8.300 nan 0.000 0.485 13 G N -0.535 108.187 108.800 -0.130 0.000 2.744 13 G HA2 -0.145 3.804 3.960 -0.018 0.000 0.211 13 G HA3 -0.145 3.804 3.960 -0.018 0.000 0.211 13 G C 1.571 176.342 174.900 -0.214 0.000 1.143 13 G CA 0.163 45.104 45.100 -0.265 0.000 0.788 13 G HN 0.329 nan 8.290 nan 0.000 0.534 14 K N 0.440 120.713 120.400 -0.212 0.000 2.280 14 K HA -0.076 4.233 4.320 -0.018 0.000 0.202 14 K C 2.459 178.934 176.600 -0.208 0.000 1.047 14 K CA 1.490 57.661 56.287 -0.194 0.000 0.942 14 K CB -0.053 32.315 32.500 -0.221 0.000 0.739 14 K HN 0.417 nan 8.250 nan 0.000 0.457 15 T N -1.144 113.233 114.554 -0.295 0.000 3.107 15 T HA 0.069 4.408 4.350 -0.018 0.000 0.249 15 T C 1.544 176.073 174.700 -0.285 0.000 1.096 15 T CA -0.151 61.767 62.100 -0.303 0.000 1.012 15 T CB -0.003 68.625 68.868 -0.399 0.000 0.977 15 T HN -0.014 nan 8.240 nan 0.000 0.527 16 L N 1.790 122.860 121.223 -0.255 0.000 1.989 16 L HA -0.031 4.298 4.340 -0.018 0.000 0.211 16 L C 2.485 179.292 176.870 -0.104 0.000 1.071 16 L CA 1.931 56.674 54.840 -0.162 0.000 0.749 16 L CB -0.667 41.365 42.059 -0.046 0.000 0.890 16 L HN 0.131 nan 8.230 nan 0.000 0.431 17 E N 0.186 120.333 120.200 -0.087 0.000 2.085 17 E HA -0.265 4.074 4.350 -0.018 0.000 0.194 17 E C 2.007 178.563 176.600 -0.074 0.000 0.994 17 E CA 1.537 57.900 56.400 -0.063 0.000 0.801 17 E CB -0.391 29.279 29.700 -0.051 0.000 0.743 17 E HN 0.820 nan 8.360 nan 0.000 0.453 18 E N -0.331 119.810 120.200 -0.099 0.000 2.333 18 E HA -0.126 4.213 4.350 -0.018 0.000 0.198 18 E C 1.560 178.099 176.600 -0.103 0.000 1.007 18 E CA 0.969 57.309 56.400 -0.100 0.000 0.845 18 E CB -0.178 29.451 29.700 -0.118 0.000 0.766 18 E HN 0.100 nan 8.360 nan 0.000 0.507 19 c N 0.424 118.957 118.600 -0.112 0.000 2.912 19 c HA 0.271 4.830 4.570 -0.018 0.000 0.274 19 c C 2.418 176.470 174.090 -0.064 0.000 1.248 19 c CA -0.324 55.943 56.329 -0.104 0.000 1.694 19 c CB -0.835 41.590 42.510 -0.143 0.000 2.024 19 c HN 0.472 nan 8.230 nan 0.000 0.605 20 R N 1.722 122.191 120.500 -0.051 0.000 2.073 20 R HA -0.181 4.148 4.340 -0.018 0.000 0.234 20 R C 2.056 178.345 176.300 -0.019 0.000 1.134 20 R CA 1.914 57.998 56.100 -0.026 0.000 0.952 20 R CB -0.234 30.053 30.300 -0.021 0.000 0.850 20 R HN 0.612 nan 8.270 nan 0.000 0.433 21 E N 0.503 120.688 120.200 -0.025 0.000 2.051 21 E HA -0.238 4.101 4.350 -0.018 0.000 0.192 21 E C 1.838 178.428 176.600 -0.016 0.000 0.991 21 E CA 1.836 58.225 56.400 -0.018 0.000 0.799 21 E CB -0.038 29.650 29.700 -0.020 0.000 0.748 21 E HN 0.549 nan 8.360 nan 0.000 0.449 22 E N 0.085 120.271 120.200 -0.023 0.000 2.265 22 E HA -0.171 4.168 4.350 -0.018 0.000 0.196 22 E C 1.810 178.403 176.600 -0.011 0.000 0.996 22 E CA 1.502 57.890 56.400 -0.020 0.000 0.832 22 E CB -0.104 29.579 29.700 -0.030 0.000 0.756 22 E HN 0.255 nan 8.360 nan 0.000 0.491 23 S N -0.520 115.176 115.700 -0.008 0.000 2.517 23 S HA 0.304 4.763 4.470 -0.018 0.000 0.214 23 S C 1.637 176.247 174.600 0.017 0.000 0.991 23 S CA 0.204 58.408 58.200 0.006 0.000 0.906 23 S CB 0.434 63.639 63.200 0.009 0.000 0.789 23 S HN 0.562 nan 8.310 nan 0.000 0.513 24 G N 0.976 109.782 108.800 0.010 0.000 2.147 24 G HA2 -0.233 3.716 3.960 -0.018 0.000 0.244 24 G HA3 -0.233 3.716 3.960 -0.018 0.000 0.244 24 G C -0.228 174.682 174.900 0.017 0.000 1.005 24 G CA 0.245 45.354 45.100 0.014 0.000 0.713 24 G HN 0.674 nan 8.290 nan 0.000 0.515 25 L N 2.550 123.783 121.223 0.016 0.000 2.295 25 L HA 0.648 4.977 4.340 -0.018 0.000 0.288 25 L C 0.774 177.645 176.870 0.002 0.000 1.079 25 L CA -0.275 54.574 54.840 0.015 0.000 0.830 25 L CB 0.730 42.809 42.059 0.034 0.000 1.200 25 L HN 0.196 nan 8.230 nan 0.000 0.438 26 S N 3.241 118.935 115.700 -0.011 0.000 2.579 26 S HA 0.088 4.547 4.470 -0.018 0.000 0.275 26 S C 1.546 176.140 174.600 -0.010 0.000 1.345 26 S CA -0.223 57.970 58.200 -0.011 0.000 1.031 26 S CB 1.323 64.514 63.200 -0.015 0.000 0.892 26 S HN 0.659 nan 8.310 nan 0.000 0.529 27 V N -0.946 118.967 119.914 -0.002 0.000 2.759 27 V HA -0.130 3.979 4.120 -0.018 0.000 0.256 27 V C 1.294 177.389 176.094 0.003 0.000 1.080 27 V CA 1.633 63.936 62.300 0.005 0.000 1.101 27 V CB -0.707 31.120 31.823 0.007 0.000 0.698 27 V HN 0.641 nan 8.190 nan 0.000 0.477 28 D N 0.880 121.277 120.400 -0.005 0.000 2.178 28 D HA -0.020 4.609 4.640 -0.018 0.000 0.202 28 D C 2.014 178.306 176.300 -0.012 0.000 0.974 28 D CA 1.708 55.706 54.000 -0.005 0.000 0.841 28 D CB -0.091 40.705 40.800 -0.006 0.000 0.953 28 D HN 0.554 nan 8.370 nan 0.000 0.478 29 I N -0.502 120.036 120.570 -0.053 0.000 2.193 29 I HA -0.087 4.072 4.170 -0.018 0.000 0.240 29 I C 0.546 176.705 176.117 0.070 0.000 1.084 29 I CA 0.497 61.729 61.300 -0.114 0.000 1.365 29 I CB 0.200 38.019 38.000 -0.302 0.000 1.064 29 I HN -0.065 nan 8.210 nan 0.000 0.410 30 L N 0.888 122.130 121.223 0.031 0.000 2.562 30 L HA 0.254 4.583 4.340 -0.018 0.000 0.266 30 L C -0.285 176.590 176.870 0.008 0.000 0.949 30 L CA -0.313 54.520 54.840 -0.012 0.000 0.879 30 L CB 1.315 43.341 42.059 -0.056 0.000 1.278 30 L HN 0.100 nan 8.230 nan 0.000 0.404 31 D N 1.921 122.337 120.400 0.026 0.000 2.323 31 D HA 0.102 4.731 4.640 -0.018 0.000 0.218 31 D C -0.388 175.947 176.300 0.060 0.000 0.973 31 D CA 0.596 54.624 54.000 0.048 0.000 0.890 31 D CB 0.432 41.265 40.800 0.055 0.000 1.011 31 D HN 0.462 nan 8.370 nan 0.000 0.499 32 E N -0.690 119.559 120.200 0.081 0.000 2.292 32 E HA 0.147 4.486 4.350 -0.018 0.000 0.272 32 E C -0.436 176.146 176.600 -0.030 0.000 0.881 32 E CA -0.750 55.664 56.400 0.023 0.000 0.754 32 E CB 2.093 31.762 29.700 -0.052 0.000 1.201 32 E HN -0.074 nan 8.360 nan 0.000 0.425 33 F N 4.014 123.914 119.950 -0.084 0.000 2.202 33 F HA -0.199 4.305 4.527 -0.038 0.000 0.301 33 F C 2.300 178.081 175.800 -0.033 0.000 1.082 33 F CA 1.879 59.849 58.000 -0.050 0.000 1.313 33 F CB 0.109 39.103 39.000 -0.010 0.000 1.024 33 F HN 0.435 nan 8.300 nan 0.000 0.495 34 K N -0.907 119.454 120.400 -0.064 0.000 2.218 34 K HA -0.260 4.049 4.320 -0.018 0.000 0.205 34 K C 1.492 178.002 176.600 -0.150 0.000 1.046 34 K CA 1.979 58.225 56.287 -0.069 0.000 0.933 34 K CB -1.086 31.328 32.500 -0.144 0.000 0.728 34 K HN 0.365 nan 8.250 nan 0.000 0.454 35 H N -0.183 118.781 119.070 -0.177 0.000 2.546 35 H HA -0.040 4.505 4.556 -0.018 0.000 0.277 35 H C 1.614 176.658 175.328 -0.474 0.000 1.004 35 H CA 0.719 56.607 56.048 -0.267 0.000 1.231 35 H CB -0.389 29.180 29.762 -0.321 0.000 1.382 35 H HN 0.328 nan 8.280 nan 0.000 0.580 36 F N 0.353 119.878 119.950 -0.708 0.000 2.147 36 F HA -0.281 4.233 4.527 -0.022 0.000 0.301 36 F C 1.488 177.071 175.800 -0.362 0.000 1.084 36 F CA 1.543 59.107 58.000 -0.726 0.000 1.268 36 F CB -0.364 37.946 39.000 -1.151 0.000 1.009 36 F HN 0.055 nan 8.300 nan 0.000 0.486 37 W N 0.600 121.908 121.300 0.013 0.000 3.047 37 W HA 0.186 4.831 4.660 -0.025 0.000 0.250 37 W C 1.100 177.619 176.519 0.000 0.000 1.314 37 W CA 0.074 57.428 57.345 0.015 0.000 1.540 37 W CB -0.480 29.035 29.460 0.091 0.000 1.127 37 W HN -0.284 nan 8.180 nan 0.000 0.679 38 S N 1.842 117.666 115.700 0.207 0.000 2.546 38 S HA -0.106 4.353 4.470 -0.018 0.000 0.290 38 S C 0.908 175.584 174.600 0.126 0.000 1.290 38 S CA -0.122 58.180 58.200 0.169 0.000 1.069 38 S CB 0.636 63.934 63.200 0.162 0.000 0.846 38 S HN 0.152 nan 8.310 nan 0.000 0.495 39 D N 2.524 122.980 120.400 0.093 0.000 2.228 39 D HA -0.129 4.500 4.640 -0.018 0.000 0.203 39 D C 0.880 177.199 176.300 0.032 0.000 0.988 39 D CA 1.356 55.388 54.000 0.054 0.000 0.864 39 D CB -0.092 40.732 40.800 0.040 0.000 0.928 39 D HN 0.592 nan 8.370 nan 0.000 0.469 40 D N -1.353 119.079 120.400 0.052 0.000 2.333 40 D HA 0.014 4.643 4.640 -0.018 0.000 0.208 40 D C 0.081 176.410 176.300 0.048 0.000 0.984 40 D CA -0.003 54.020 54.000 0.038 0.000 0.873 40 D CB 0.146 40.974 40.800 0.046 0.000 0.935 40 D HN 0.086 nan 8.370 nan 0.000 0.521 41 F N 1.692 121.596 119.950 -0.076 0.000 2.391 41 F HA 0.252 4.777 4.527 -0.003 0.000 0.359 41 F C -0.446 175.274 175.800 -0.133 0.000 1.122 41 F CA -1.020 56.922 58.000 -0.097 0.000 1.120 41 F CB 0.744 39.677 39.000 -0.111 0.000 1.142 41 F HN -0.276 nan 8.300 nan 0.000 0.483 42 D N 6.003 125.925 120.400 -0.796 0.000 2.313 42 D HA 0.164 4.793 4.640 -0.018 0.000 0.239 42 D C -0.477 175.316 176.300 -0.843 0.000 1.142 42 D CA 0.049 53.682 54.000 -0.612 0.000 0.847 42 D CB 2.049 42.626 40.800 -0.372 0.000 1.082 42 D HN 0.214 nan 8.370 nan 0.000 0.480 43 V N 3.967 123.573 119.914 -0.513 0.000 2.338 43 V HA 0.060 4.169 4.120 -0.018 0.000 0.255 43 V C 1.327 177.323 176.094 -0.163 0.000 1.082 43 V CA 0.001 62.139 62.300 -0.271 0.000 0.951 43 V CB 0.619 32.321 31.823 -0.201 0.000 1.102 43 V HN 0.537 nan 8.190 nan 0.000 0.489 44 V N 0.949 120.789 119.914 -0.123 0.000 3.213 44 V HA 0.334 4.443 4.120 -0.018 0.000 0.260 44 V C 0.511 176.529 176.094 -0.127 0.000 1.663 44 V CA -0.112 62.093 62.300 -0.158 0.000 1.026 44 V CB -0.419 31.241 31.823 -0.271 0.000 0.874 44 V HN 0.675 nan 8.190 nan 0.000 0.410 45 H N 1.701 120.747 119.070 -0.040 0.000 2.767 45 H HA 0.498 5.046 4.556 -0.013 0.000 0.316 45 H C 1.423 176.763 175.328 0.021 0.000 1.059 45 H CA 0.633 56.681 56.048 -0.001 0.000 1.461 45 H CB 1.269 31.050 29.762 0.032 0.000 1.475 45 H HN 0.236 nan 8.280 nan 0.000 0.531 46 R N 2.394 122.953 120.500 0.099 0.000 2.119 46 R HA -0.261 4.068 4.340 -0.018 0.000 0.246 46 R C 0.947 177.306 176.300 0.097 0.000 1.146 46 R CA 2.161 58.305 56.100 0.073 0.000 0.962 46 R CB 0.123 30.451 30.300 0.046 0.000 0.863 46 R HN 0.721 nan 8.270 nan 0.000 0.442 47 E N 0.195 120.469 120.200 0.123 0.000 2.150 47 E HA -0.181 4.158 4.350 -0.018 0.000 0.193 47 E C 1.705 178.373 176.600 0.114 0.000 0.985 47 E CA 0.914 57.373 56.400 0.098 0.000 0.814 47 E CB -0.151 29.600 29.700 0.085 0.000 0.752 47 E HN 0.232 nan 8.360 nan 0.000 0.466 48 L N 0.270 121.592 121.223 0.165 0.000 2.141 48 L HA 0.051 4.380 4.340 -0.018 0.000 0.209 48 L C 2.013 178.995 176.870 0.186 0.000 1.094 48 L CA 1.946 56.909 54.840 0.205 0.000 0.763 48 L CB -0.821 41.412 42.059 0.289 0.000 0.908 48 L HN 0.144 nan 8.230 nan 0.000 0.437 49 G N -1.104 107.781 108.800 0.142 0.000 2.421 49 G HA2 -0.268 3.681 3.960 -0.018 0.000 0.216 49 G HA3 -0.268 3.681 3.960 -0.018 0.000 0.216 49 G C 1.584 176.534 174.900 0.085 0.000 1.171 49 G CA 0.987 46.149 45.100 0.104 0.000 0.775 49 G HN 0.523 nan 8.290 nan 0.000 0.543 50 c N 1.033 119.675 118.600 0.070 0.000 2.413 50 c HA 0.131 4.690 4.570 -0.018 0.000 0.276 50 c C 3.540 177.652 174.090 0.038 0.000 1.248 50 c CA 0.841 57.198 56.329 0.045 0.000 1.742 50 c CB -1.028 41.503 42.510 0.036 0.000 2.017 50 c HN 0.567 nan 8.230 nan 0.000 0.481 51 A N 0.466 123.320 122.820 0.057 0.000 1.898 51 A HA -0.092 4.217 4.320 -0.018 0.000 0.216 51 A C 2.012 179.608 177.584 0.021 0.000 1.181 51 A CA 1.482 53.538 52.037 0.030 0.000 0.620 51 A CB -0.598 18.441 19.000 0.066 0.000 0.819 51 A HN 0.596 nan 8.150 nan 0.000 0.442 52 I N -0.210 120.423 120.570 0.105 0.000 2.264 52 I HA -0.288 3.871 4.170 -0.018 0.000 0.248 52 I C 2.253 178.438 176.117 0.113 0.000 1.111 52 I CA 1.298 62.694 61.300 0.160 0.000 1.382 52 I CB -0.322 37.800 38.000 0.202 0.000 1.060 52 I HN 0.335 nan 8.210 nan 0.000 0.418 53 I N -0.146 120.459 120.570 0.059 0.000 2.202 53 I HA -0.359 3.800 4.170 -0.018 0.000 0.242 53 I C 2.878 178.982 176.117 -0.023 0.000 1.091 53 I CA 1.191 62.507 61.300 0.027 0.000 1.368 53 I CB -0.504 37.508 38.000 0.021 0.000 1.058 53 I HN 0.444 nan 8.210 nan 0.000 0.410 54 c N 1.331 119.900 118.600 -0.052 0.000 2.398 54 c HA -0.229 4.330 4.570 -0.018 0.000 0.276 54 c C 2.936 176.907 174.090 -0.198 0.000 1.222 54 c CA 1.325 57.587 56.329 -0.111 0.000 1.746 54 c CB -0.727 41.720 42.510 -0.105 0.000 2.039 54 c HN 0.426 nan 8.230 nan 0.000 0.470 55 M N 0.331 119.782 119.600 -0.248 0.000 2.175 55 M HA -0.098 4.371 4.480 -0.018 0.000 0.264 55 M C 2.434 178.529 176.300 -0.341 0.000 1.063 55 M CA 1.826 56.842 55.300 -0.474 0.000 1.119 55 M CB -0.374 31.735 32.600 -0.818 0.000 1.377 55 M HN 0.373 nan 8.290 nan 0.000 0.415 56 S N 0.539 116.233 115.700 -0.010 0.000 2.383 56 S HA -0.074 4.385 4.470 -0.018 0.000 0.227 56 S C 1.590 176.169 174.600 -0.036 0.000 1.026 56 S CA 1.027 59.319 58.200 0.153 0.000 0.981 56 S CB -0.382 62.910 63.200 0.153 0.000 0.818 56 S HN 0.444 nan 8.310 nan 0.000 0.472 57 N N 1.417 120.053 118.700 -0.108 0.000 2.309 57 N HA -0.012 4.717 4.740 -0.018 0.000 0.182 57 N C 1.467 176.837 175.510 -0.233 0.000 1.018 57 N CA 0.695 53.667 53.050 -0.130 0.000 0.876 57 N CB -0.164 38.256 38.487 -0.113 0.000 0.972 57 N HN 0.261 nan 8.380 nan 0.000 0.434 58 K N 0.054 120.198 120.400 -0.427 0.000 2.152 58 K HA -0.063 4.246 4.320 -0.018 0.000 0.206 58 K C 0.622 176.756 176.600 -0.777 0.000 1.048 58 K CA 0.897 56.749 56.287 -0.726 0.000 0.933 58 K CB -0.232 31.577 32.500 -1.151 0.000 0.721 58 K HN 0.274 nan 8.250 nan 0.000 0.447 59 F N 0.080 119.961 119.950 -0.115 0.000 2.698 59 F HA 0.238 4.749 4.527 -0.028 0.000 0.304 59 F C 0.467 176.183 175.800 -0.141 0.000 1.108 59 F CA -0.636 57.283 58.000 -0.134 0.000 1.263 59 F CB 0.061 38.908 39.000 -0.254 0.000 1.013 59 F HN -0.206 nan 8.300 nan 0.000 0.532 60 S N 0.304 115.984 115.700 -0.032 0.000 3.490 60 S HA -0.193 4.266 4.470 -0.018 0.000 0.301 60 S C 1.131 175.682 174.600 -0.083 0.000 1.233 60 S CA 0.569 58.723 58.200 -0.077 0.000 0.914 60 S CB -1.843 61.289 63.200 -0.113 0.000 1.047 60 S HN 0.458 nan 8.310 nan 0.000 0.602 61 L N -0.532 120.683 121.223 -0.014 0.000 2.554 61 L HA 0.137 4.466 4.340 -0.018 0.000 0.226 61 L C 0.978 177.895 176.870 0.079 0.000 1.137 61 L CA 0.533 55.387 54.840 0.023 0.000 0.863 61 L CB -0.201 41.866 42.059 0.014 0.000 0.985 61 L HN 0.367 nan 8.230 nan 0.000 0.451 62 M N 0.573 120.211 119.600 0.064 0.000 2.423 62 M HA 0.225 4.694 4.480 -0.018 0.000 0.335 62 M C -0.254 176.132 176.300 0.142 0.000 1.177 62 M CA -0.685 54.673 55.300 0.098 0.000 1.038 62 M CB 1.484 34.119 32.600 0.058 0.000 1.641 62 M HN -0.029 nan 8.290 nan 0.000 0.455 63 D N 1.031 121.531 120.400 0.167 0.000 2.440 63 D HA 0.097 4.726 4.640 -0.018 0.000 0.269 63 D C 0.190 176.546 176.300 0.093 0.000 1.249 63 D CA -0.183 53.916 54.000 0.165 0.000 1.055 63 D CB 0.474 41.330 40.800 0.093 0.000 1.104 63 D HN 0.406 nan 8.370 nan 0.000 0.561 64 D N -1.325 119.118 120.400 0.072 0.000 2.218 64 D HA -0.103 4.526 4.640 -0.018 0.000 0.204 64 D C 0.610 176.934 176.300 0.039 0.000 0.976 64 D CA 1.007 55.035 54.000 0.047 0.000 0.853 64 D CB -0.103 40.717 40.800 0.035 0.000 0.939 64 D HN 0.403 nan 8.370 nan 0.000 0.481 65 D N -0.707 119.718 120.400 0.043 0.000 2.368 65 D HA 0.019 4.648 4.640 -0.018 0.000 0.218 65 D C 0.068 176.398 176.300 0.050 0.000 1.112 65 D CA -0.177 53.848 54.000 0.042 0.000 0.834 65 D CB 0.315 41.140 40.800 0.042 0.000 0.953 65 D HN -0.229 nan 8.370 nan 0.000 0.505 66 V N -0.021 119.925 119.914 0.054 0.000 5.306 66 V HA -0.336 3.773 4.120 -0.018 0.000 0.296 66 V C 0.408 176.543 176.094 0.068 0.000 0.463 66 V CA 0.832 63.164 62.300 0.054 0.000 0.715 66 V CB -1.924 29.924 31.823 0.042 0.000 0.548 66 V HN 0.208 nan 8.190 nan 0.000 1.307 67 R N -0.356 120.195 120.500 0.084 0.000 2.902 67 R HA 0.790 5.119 4.340 -0.018 0.000 0.258 67 R C 0.142 176.512 176.300 0.117 0.000 1.071 67 R CA -0.910 55.255 56.100 0.108 0.000 1.024 67 R CB 0.994 31.378 30.300 0.140 0.000 1.184 67 R HN 0.468 nan 8.270 nan 0.000 0.492 68 M N 1.966 121.638 119.600 0.120 0.000 2.250 68 M HA 0.000 4.469 4.480 -0.018 0.000 0.337 68 M C -0.463 175.968 176.300 0.218 0.000 1.161 68 M CA 0.451 55.821 55.300 0.117 0.000 1.088 68 M CB 0.448 33.062 32.600 0.024 0.000 1.639 68 M HN 0.489 nan 8.290 nan 0.000 0.447 69 H N 5.041 124.176 119.070 0.107 0.000 2.820 69 H HA 0.151 4.696 4.556 -0.018 0.000 0.278 69 H C 0.369 175.791 175.328 0.156 0.000 1.142 69 H CA 0.357 56.472 56.048 0.112 0.000 1.346 69 H CB 0.113 29.910 29.762 0.058 0.000 1.438 69 H HN 0.895 nan 8.280 nan 0.000 0.473 70 H N 2.641 121.662 119.070 -0.081 0.000 2.353 70 H HA -0.126 4.419 4.556 -0.018 0.000 0.300 70 H C 1.855 177.226 175.328 0.072 0.000 1.090 70 H CA 1.327 57.355 56.048 -0.034 0.000 1.327 70 H CB 0.714 30.400 29.762 -0.126 0.000 1.383 70 H HN 0.346 nan 8.280 nan 0.000 0.508 71 V N 1.551 121.610 119.914 0.243 0.000 2.379 71 V HA -0.201 3.908 4.120 -0.018 0.000 0.245 71 V C 1.850 178.106 176.094 0.271 0.000 1.044 71 V CA 1.408 63.846 62.300 0.229 0.000 1.036 71 V CB -0.273 31.668 31.823 0.196 0.000 0.664 71 V HN 0.482 nan 8.190 nan 0.000 0.453 72 N N -0.176 118.764 118.700 0.401 0.000 2.166 72 N HA -0.171 4.558 4.740 -0.018 0.000 0.186 72 N C 1.675 177.284 175.510 0.165 0.000 1.019 72 N CA 1.504 54.632 53.050 0.130 0.000 0.856 72 N CB -0.415 37.965 38.487 -0.179 0.000 0.993 72 N HN 0.396 nan 8.380 nan 0.000 0.426 73 M N 1.216 120.931 119.600 0.192 0.000 2.086 73 M HA -0.117 4.352 4.480 -0.018 0.000 0.261 73 M C 1.566 177.970 176.300 0.174 0.000 1.067 73 M CA 1.557 56.959 55.300 0.170 0.000 1.116 73 M CB -0.561 32.092 32.600 0.089 0.000 1.348 73 M HN 0.008 nan 8.290 nan 0.000 0.407 74 D N -0.488 119.993 120.400 0.134 0.000 2.104 74 D HA -0.203 4.426 4.640 -0.018 0.000 0.194 74 D C 1.759 178.120 176.300 0.101 0.000 0.994 74 D CA 1.863 55.925 54.000 0.103 0.000 0.830 74 D CB -0.022 40.831 40.800 0.089 0.000 0.959 74 D HN 0.592 nan 8.370 nan 0.000 0.452 75 E N -1.252 119.015 120.200 0.111 0.000 2.106 75 E HA -0.193 4.146 4.350 -0.018 0.000 0.192 75 E C 1.835 178.485 176.600 0.084 0.000 0.984 75 E CA 0.614 57.060 56.400 0.077 0.000 0.806 75 E CB -0.222 29.519 29.700 0.068 0.000 0.750 75 E HN 0.445 nan 8.360 nan 0.000 0.458 76 Y N 1.526 121.831 120.300 0.008 0.000 2.114 76 Y HA -0.228 4.308 4.550 -0.024 0.000 0.284 76 Y C 1.978 177.944 175.900 0.110 0.000 1.143 76 Y CA 1.450 59.553 58.100 0.005 0.000 1.135 76 Y CB -0.295 38.204 38.460 0.065 0.000 0.980 76 Y HN -0.064 nan 8.280 nan 0.000 0.499 77 I N 0.267 120.908 120.570 0.119 0.000 2.208 77 I HA -0.343 3.816 4.170 -0.018 0.000 0.245 77 I C 2.110 178.285 176.117 0.095 0.000 1.097 77 I CA 1.788 63.152 61.300 0.108 0.000 1.363 77 I CB -0.415 37.642 38.000 0.095 0.000 1.051 77 I HN 0.133 nan 8.210 nan 0.000 0.413 78 K N 0.556 120.970 120.400 0.023 0.000 2.515 78 K HA -0.080 4.229 4.320 -0.018 0.000 0.196 78 K C 1.944 178.478 176.600 -0.110 0.000 1.038 78 K CA 1.269 57.543 56.287 -0.022 0.000 0.967 78 K CB -0.177 32.316 32.500 -0.011 0.000 0.780 78 K HN 0.385 nan 8.250 nan 0.000 0.483 79 S N 0.098 115.650 115.700 -0.246 0.000 2.607 79 S HA 0.025 4.484 4.470 -0.018 0.000 0.224 79 S C 0.308 174.499 174.600 -0.682 0.000 0.969 79 S CA -0.106 57.807 58.200 -0.478 0.000 0.927 79 S CB -0.162 62.668 63.200 -0.617 0.000 0.772 79 S HN 0.002 nan 8.310 nan 0.000 0.533 80 F N 1.967 121.787 119.950 -0.216 0.000 2.483 80 F HA 0.589 5.103 4.527 -0.022 0.000 0.329 80 F C -2.443 173.242 175.800 -0.192 0.000 1.064 80 F CA -2.791 55.087 58.000 -0.204 0.000 0.986 80 F CB 0.390 39.264 39.000 -0.210 0.000 1.218 80 F HN -0.129 nan 8.300 nan 0.000 0.484 81 P HA 0.020 nan 4.420 nan 0.000 0.263 81 P C -0.086 177.141 177.300 -0.123 0.000 1.195 81 P CA 0.528 63.548 63.100 -0.132 0.000 0.762 81 P CB 0.244 31.799 31.700 -0.242 0.000 0.799 82 N N 1.806 120.459 118.700 -0.078 0.000 2.708 82 N HA -0.169 4.560 4.740 -0.018 0.000 0.251 82 N C 1.391 176.884 175.510 -0.029 0.000 1.123 82 N CA 1.291 54.309 53.050 -0.053 0.000 0.739 82 N CB -1.376 37.074 38.487 -0.062 0.000 1.113 82 N HN 0.662 nan 8.380 nan 0.000 0.561 83 G N 0.780 109.574 108.800 -0.010 0.000 2.450 83 G HA2 -0.324 3.625 3.960 -0.018 0.000 0.220 83 G HA3 -0.324 3.625 3.960 -0.018 0.000 0.220 83 G C 1.433 176.341 174.900 0.014 0.000 1.130 83 G CA 1.504 46.617 45.100 0.022 0.000 0.760 83 G HN 0.693 nan 8.290 nan 0.000 0.557 84 Q N 1.001 120.802 119.800 0.002 0.000 2.234 84 Q HA -0.102 4.227 4.340 -0.018 0.000 0.206 84 Q C 2.242 178.249 176.000 0.011 0.000 0.980 84 Q CA 1.979 57.786 55.803 0.007 0.000 0.869 84 Q CB -1.057 27.681 28.738 -0.000 0.000 0.912 84 Q HN 0.631 nan 8.270 nan 0.000 0.436 85 V N -2.335 117.582 119.914 0.005 0.000 2.970 85 V HA 0.008 4.117 4.120 -0.018 0.000 0.260 85 V C 1.602 177.705 176.094 0.015 0.000 1.100 85 V CA 1.251 63.555 62.300 0.006 0.000 1.122 85 V CB -0.193 31.628 31.823 -0.003 0.000 0.721 85 V HN 0.396 nan 8.190 nan 0.000 0.483 86 L N 0.148 121.384 121.223 0.022 0.000 2.642 86 L HA 0.645 4.973 4.340 -0.018 0.000 0.233 86 L C 2.377 179.278 176.870 0.052 0.000 1.077 86 L CA 1.492 56.353 54.840 0.037 0.000 0.879 86 L CB -0.381 41.697 42.059 0.033 0.000 1.151 86 L HN 0.166 nan 8.230 nan 0.000 0.495 87 A N 0.013 122.860 122.820 0.045 0.000 1.883 87 A HA -0.273 4.036 4.320 -0.018 0.000 0.217 87 A C 2.222 179.836 177.584 0.050 0.000 1.186 87 A CA 2.007 54.075 52.037 0.052 0.000 0.624 87 A CB -0.669 18.359 19.000 0.047 0.000 0.822 87 A HN 0.580 nan 8.150 nan 0.000 0.444 88 E N -0.272 119.955 120.200 0.045 0.000 2.058 88 E HA -0.238 4.101 4.350 -0.018 0.000 0.194 88 E C 2.107 178.740 176.600 0.055 0.000 0.997 88 E CA 1.760 58.187 56.400 0.045 0.000 0.801 88 E CB -0.142 29.583 29.700 0.041 0.000 0.746 88 E HN 0.602 nan 8.360 nan 0.000 0.450 89 K N -0.065 120.374 120.400 0.065 0.000 2.057 89 K HA -0.146 4.163 4.320 -0.018 0.000 0.206 89 K C 2.272 178.950 176.600 0.129 0.000 1.050 89 K CA 1.395 57.733 56.287 0.085 0.000 0.935 89 K CB -0.138 32.406 32.500 0.074 0.000 0.715 89 K HN 0.223 nan 8.250 nan 0.000 0.439 90 M N 0.452 120.136 119.600 0.140 0.000 2.117 90 M HA -0.154 4.315 4.480 -0.018 0.000 0.262 90 M C 1.716 178.076 176.300 0.099 0.000 1.065 90 M CA 1.355 56.782 55.300 0.211 0.000 1.114 90 M CB 0.144 32.853 32.600 0.182 0.000 1.361 90 M HN -0.016 nan 8.290 nan 0.000 0.408 91 V N 0.722 120.647 119.914 0.019 0.000 2.358 91 V HA -0.276 3.833 4.120 -0.018 0.000 0.246 91 V C 2.348 178.405 176.094 -0.061 0.000 1.047 91 V CA 2.145 64.385 62.300 -0.100 0.000 1.035 91 V CB -0.857 30.887 31.823 -0.132 0.000 0.658 91 V HN 0.549 nan 8.190 nan 0.000 0.452 92 K N 0.035 120.454 120.400 0.031 0.000 2.032 92 K HA -0.188 4.121 4.320 -0.018 0.000 0.209 92 K C 2.167 178.848 176.600 0.135 0.000 1.048 92 K CA 1.742 58.083 56.287 0.091 0.000 0.927 92 K CB -0.239 32.316 32.500 0.092 0.000 0.712 92 K HN 0.374 nan 8.250 nan 0.000 0.441 93 L N 0.765 122.094 121.223 0.176 0.000 2.017 93 L HA -0.191 4.138 4.340 -0.018 0.000 0.208 93 L C 2.529 179.566 176.870 0.278 0.000 1.073 93 L CA 1.257 56.253 54.840 0.261 0.000 0.745 93 L CB -0.415 41.882 42.059 0.397 0.000 0.894 93 L HN 0.274 nan 8.230 nan 0.000 0.432 94 I N -0.913 119.758 120.570 0.168 0.000 2.179 94 I HA -0.344 3.815 4.170 -0.018 0.000 0.242 94 I C 2.621 178.804 176.117 0.110 0.000 1.088 94 I CA 1.310 62.623 61.300 0.023 0.000 1.357 94 I CB -0.459 37.390 38.000 -0.252 0.000 1.051 94 I HN 0.284 nan 8.210 nan 0.000 0.409 95 H N 1.193 120.240 119.070 -0.037 0.000 2.387 95 H HA -0.190 4.355 4.556 -0.019 0.000 0.299 95 H C 2.024 177.395 175.328 0.071 0.000 1.099 95 H CA 1.770 57.824 56.048 0.010 0.000 1.315 95 H CB -0.241 29.512 29.762 -0.015 0.000 1.380 95 H HN 0.261 nan 8.280 nan 0.000 0.513 96 N N -0.260 118.492 118.700 0.086 0.000 2.142 96 N HA -0.148 4.581 4.740 -0.018 0.000 0.186 96 N C 1.753 177.289 175.510 0.043 0.000 1.023 96 N CA 1.486 54.549 53.050 0.021 0.000 0.852 96 N CB -0.452 38.076 38.487 0.068 0.000 0.998 96 N HN 0.383 nan 8.380 nan 0.000 0.424 97 c N 1.166 119.845 118.600 0.132 0.000 2.429 97 c HA -0.010 4.549 4.570 -0.018 0.000 0.277 97 c C 2.492 176.720 174.090 0.230 0.000 1.262 97 c CA 0.369 56.824 56.329 0.210 0.000 1.733 97 c CB -1.029 41.651 42.510 0.283 0.000 2.010 97 c HN 0.541 nan 8.230 nan 0.000 0.483 98 E N 0.795 121.089 120.200 0.157 0.000 2.085 98 E HA -0.232 4.107 4.350 -0.018 0.000 0.194 98 E C 2.127 178.775 176.600 0.081 0.000 0.994 98 E CA 1.213 57.704 56.400 0.152 0.000 0.801 98 E CB -0.140 29.653 29.700 0.156 0.000 0.743 98 E HN 0.636 nan 8.360 nan 0.000 0.453 99 K N 0.572 120.943 120.400 -0.048 0.000 2.148 99 K HA -0.150 4.159 4.320 -0.018 0.000 0.204 99 K C 2.129 178.679 176.600 -0.083 0.000 1.050 99 K CA 0.989 57.218 56.287 -0.095 0.000 0.942 99 K CB -0.031 32.364 32.500 -0.174 0.000 0.724 99 K HN 0.159 nan 8.250 nan 0.000 0.446 100 Q N -0.705 119.030 119.800 -0.107 0.000 2.369 100 Q HA -0.051 4.278 4.340 -0.018 0.000 0.206 100 Q C 0.490 176.162 176.000 -0.547 0.000 0.963 100 Q CA 0.883 56.496 55.803 -0.317 0.000 0.894 100 Q CB 0.230 28.739 28.738 -0.382 0.000 0.965 100 Q HN 0.256 nan 8.270 nan 0.000 0.475 101 F N -1.114 118.841 119.950 0.009 0.000 2.735 101 F HA 0.143 4.660 4.527 -0.016 0.000 0.308 101 F C 0.926 176.736 175.800 0.017 0.000 1.112 101 F CA -0.494 57.516 58.000 0.017 0.000 1.235 101 F CB 0.549 39.566 39.000 0.028 0.000 1.027 101 F HN -0.065 nan 8.300 nan 0.000 0.528 102 D N 0.360 120.818 120.400 0.097 0.000 2.265 102 D HA -0.171 4.458 4.640 -0.018 0.000 0.208 102 D C 2.256 178.594 176.300 0.064 0.000 0.977 102 D CA 1.883 55.927 54.000 0.073 0.000 0.871 102 D CB 0.210 41.029 40.800 0.031 0.000 0.925 102 D HN 0.244 nan 8.370 nan 0.000 0.485 103 T N -2.752 111.835 114.554 0.055 0.000 3.148 103 T HA 0.004 4.343 4.350 -0.018 0.000 0.253 103 T C 0.731 175.475 174.700 0.073 0.000 1.134 103 T CA -0.212 61.917 62.100 0.049 0.000 1.051 103 T CB 0.021 68.904 68.868 0.025 0.000 0.959 103 T HN -0.104 nan 8.240 nan 0.000 0.525 104 E N 2.832 123.100 120.200 0.114 0.000 2.052 104 E HA 0.237 4.576 4.350 -0.018 0.000 0.283 104 E C 1.274 177.919 176.600 0.075 0.000 1.071 104 E CA -0.112 56.350 56.400 0.104 0.000 0.851 104 E CB 0.954 30.743 29.700 0.148 0.000 1.066 104 E HN 0.389 nan 8.360 nan 0.000 0.396 105 T N 0.454 115.041 114.554 0.054 0.000 3.043 105 T HA -0.038 4.301 4.350 -0.018 0.000 0.263 105 T C 0.694 175.417 174.700 0.038 0.000 1.094 105 T CA 0.077 62.203 62.100 0.044 0.000 1.127 105 T CB -0.053 68.835 68.868 0.034 0.000 0.905 105 T HN 0.405 nan 8.240 nan 0.000 0.490 106 D N 2.085 122.506 120.400 0.036 0.000 2.363 106 D HA -0.012 4.617 4.640 -0.018 0.000 0.263 106 D C 0.066 176.384 176.300 0.030 0.000 1.258 106 D CA -0.016 54.001 54.000 0.029 0.000 0.907 106 D CB 0.722 41.537 40.800 0.024 0.000 1.107 106 D HN 0.159 nan 8.370 nan 0.000 0.495 107 D N 3.124 123.541 120.400 0.029 0.000 2.104 107 D HA -0.155 4.474 4.640 -0.018 0.000 0.194 107 D C 2.035 178.352 176.300 0.028 0.000 0.994 107 D CA 0.991 55.009 54.000 0.031 0.000 0.830 107 D CB -0.296 40.522 40.800 0.029 0.000 0.959 107 D HN 0.522 nan 8.370 nan 0.000 0.452 108 c N 0.556 119.172 118.600 0.026 0.000 2.429 108 c HA -0.101 4.458 4.570 -0.018 0.000 0.277 108 c C 2.872 176.975 174.090 0.021 0.000 1.262 108 c CA 1.090 57.437 56.329 0.030 0.000 1.733 108 c CB -1.041 41.489 42.510 0.033 0.000 2.010 108 c HN 0.401 nan 8.230 nan 0.000 0.483 109 T N 0.090 114.651 114.554 0.011 0.000 2.777 109 T HA -0.163 4.176 4.350 -0.018 0.000 0.266 109 T C 2.021 176.695 174.700 -0.043 0.000 1.040 109 T CA 1.272 63.366 62.100 -0.010 0.000 1.141 109 T CB -0.302 68.564 68.868 -0.002 0.000 0.868 109 T HN 0.569 nan 8.240 nan 0.000 0.444 110 R N 0.667 121.157 120.500 -0.016 0.000 2.081 110 R HA -0.063 4.266 4.340 -0.018 0.000 0.235 110 R C 2.256 178.521 176.300 -0.059 0.000 1.131 110 R CA 1.156 57.240 56.100 -0.027 0.000 0.960 110 R CB -0.468 29.861 30.300 0.048 0.000 0.856 110 R HN 0.218 nan 8.270 nan 0.000 0.436 111 V N 0.213 120.121 119.914 -0.011 0.000 2.427 111 V HA -0.178 3.931 4.120 -0.018 0.000 0.248 111 V C 2.235 178.329 176.094 -0.000 0.000 1.051 111 V CA 1.546 63.851 62.300 0.008 0.000 1.048 111 V CB -0.002 31.843 31.823 0.037 0.000 0.666 111 V HN 0.290 nan 8.190 nan 0.000 0.456 112 V N -0.409 119.501 119.914 -0.007 0.000 2.453 112 V HA -0.212 3.897 4.120 -0.018 0.000 0.247 112 V C 2.445 178.482 176.094 -0.095 0.000 1.048 112 V CA 2.006 64.314 62.300 0.014 0.000 1.049 112 V CB -0.310 31.537 31.823 0.041 0.000 0.672 112 V HN 0.551 nan 8.190 nan 0.000 0.457 113 K N -0.566 119.672 120.400 -0.271 0.000 2.057 113 K HA -0.122 4.187 4.320 -0.018 0.000 0.207 113 K C 1.966 178.202 176.600 -0.606 0.000 1.049 113 K CA 1.664 57.569 56.287 -0.638 0.000 0.931 113 K CB -0.330 31.473 32.500 -1.163 0.000 0.714 113 K HN 0.428 nan 8.250 nan 0.000 0.440 114 V N 1.264 120.965 119.914 -0.356 0.000 2.358 114 V HA -0.227 3.882 4.120 -0.018 0.000 0.246 114 V C 2.318 178.470 176.094 0.096 0.000 1.047 114 V CA 1.920 64.196 62.300 -0.040 0.000 1.035 114 V CB -0.636 31.214 31.823 0.046 0.000 0.658 114 V HN 0.350 nan 8.190 nan 0.000 0.452 115 A N 0.201 123.079 122.820 0.097 0.000 1.908 115 A HA -0.170 4.139 4.320 -0.018 0.000 0.218 115 A C 2.426 180.182 177.584 0.286 0.000 1.181 115 A CA 2.303 54.498 52.037 0.263 0.000 0.627 115 A CB -0.796 18.383 19.000 0.298 0.000 0.818 115 A HN 0.568 nan 8.150 nan 0.000 0.445 116 A N -1.215 121.666 122.820 0.102 0.000 1.898 116 A HA -0.180 4.129 4.320 -0.018 0.000 0.216 116 A C 2.409 180.039 177.584 0.077 0.000 1.181 116 A CA 1.613 53.660 52.037 0.017 0.000 0.620 116 A CB -1.460 17.505 19.000 -0.059 0.000 0.819 116 A HN 0.853 nan 8.150 nan 0.000 0.442 117 c N -1.344 117.336 118.600 0.133 0.000 2.401 117 c HA -0.168 4.391 4.570 -0.018 0.000 0.276 117 c C 2.429 176.662 174.090 0.237 0.000 1.233 117 c CA 1.400 57.858 56.329 0.213 0.000 1.753 117 c CB -1.594 41.123 42.510 0.345 0.000 2.029 117 c HN 0.639 nan 8.230 nan 0.000 0.478 118 F N 1.829 121.860 119.950 0.135 0.000 2.146 118 F HA -0.039 4.475 4.527 -0.021 0.000 0.298 118 F C 2.341 178.263 175.800 0.203 0.000 1.096 118 F CA 2.288 60.385 58.000 0.162 0.000 1.275 118 F CB -0.722 38.374 39.000 0.159 0.000 1.008 118 F HN 0.247 nan 8.300 nan 0.000 0.480 119 K N 0.426 120.882 120.400 0.095 0.000 2.032 119 K HA -0.271 4.038 4.320 -0.018 0.000 0.209 119 K C 2.274 178.880 176.600 0.010 0.000 1.048 119 K CA 1.954 58.231 56.287 -0.017 0.000 0.927 119 K CB -0.462 31.914 32.500 -0.207 0.000 0.712 119 K HN 0.463 nan 8.250 nan 0.000 0.441 120 E N 0.112 120.318 120.200 0.010 0.000 2.077 120 E HA -0.204 4.135 4.350 -0.018 0.000 0.193 120 E C 1.302 177.908 176.600 0.009 0.000 0.989 120 E CA 1.638 58.048 56.400 0.017 0.000 0.800 120 E CB 0.057 29.776 29.700 0.031 0.000 0.746 120 E HN 0.347 nan 8.360 nan 0.000 0.452 121 D N -0.199 120.203 120.400 0.004 0.000 2.183 121 D HA -0.065 4.564 4.640 -0.018 0.000 0.203 121 D C 2.046 178.308 176.300 -0.064 0.000 0.969 121 D CA 0.665 54.663 54.000 -0.003 0.000 0.842 121 D CB -0.216 40.618 40.800 0.056 0.000 0.957 121 D HN 0.024 nan 8.370 nan 0.000 0.484 122 S N 0.500 116.088 115.700 -0.187 0.000 2.368 122 S HA -0.137 4.322 4.470 -0.018 0.000 0.225 122 S C 1.913 176.469 174.600 -0.073 0.000 1.030 122 S CA 0.889 58.971 58.200 -0.196 0.000 0.999 122 S CB 0.025 63.075 63.200 -0.251 0.000 0.844 122 S HN 0.255 nan 8.310 nan 0.000 0.459 123 R N 1.173 121.665 120.500 -0.014 0.000 2.073 123 R HA -0.044 4.285 4.340 -0.018 0.000 0.234 123 R C 2.444 178.735 176.300 -0.014 0.000 1.134 123 R CA 1.403 57.501 56.100 -0.004 0.000 0.952 123 R CB -0.231 30.086 30.300 0.028 0.000 0.850 123 R HN 0.299 nan 8.270 nan 0.000 0.433 124 K N 0.648 121.043 120.400 -0.009 0.000 2.097 124 K HA -0.133 4.176 4.320 -0.018 0.000 0.206 124 K C 1.276 177.872 176.600 -0.007 0.000 1.049 124 K CA 1.259 57.544 56.287 -0.003 0.000 0.933 124 K CB 0.276 32.779 32.500 0.006 0.000 0.717 124 K HN 0.046 nan 8.250 nan 0.000 0.442 125 E N -0.742 119.450 120.200 -0.013 0.000 2.479 125 E HA 0.046 4.385 4.350 -0.018 0.000 0.193 125 E C 0.643 177.232 176.600 -0.019 0.000 1.049 125 E CA 0.690 57.085 56.400 -0.008 0.000 0.870 125 E CB 0.867 30.569 29.700 0.004 0.000 0.944 125 E HN 0.550 nan 8.360 nan 0.000 0.492 126 G N 2.478 111.258 108.800 -0.034 0.000 2.160 126 G HA2 -0.265 3.684 3.960 -0.018 0.000 0.244 126 G HA3 -0.265 3.684 3.960 -0.018 0.000 0.244 126 G C 0.724 175.584 174.900 -0.068 0.000 1.022 126 G CA 0.555 45.628 45.100 -0.046 0.000 0.741 126 G HN 0.439 nan 8.290 nan 0.000 0.508 127 I N -2.830 117.687 120.570 -0.088 0.000 3.974 127 I HA 0.748 4.907 4.170 -0.018 0.000 0.334 127 I C 0.915 176.881 176.117 -0.252 0.000 1.437 127 I CA -0.007 61.222 61.300 -0.118 0.000 1.113 127 I CB 0.692 38.661 38.000 -0.053 0.000 1.063 127 I HN 0.348 nan 8.210 nan 0.000 0.400 128 A N 3.971 126.614 122.820 -0.294 0.000 2.269 128 A HA 0.669 4.978 4.320 -0.018 0.000 0.302 128 A C -2.325 174.933 177.584 -0.544 0.000 1.266 128 A CA -1.272 50.429 52.037 -0.560 0.000 0.894 128 A CB -0.255 18.620 19.000 -0.208 0.000 1.147 128 A HN 0.212 nan 8.150 nan 0.000 0.537 129 P HA 0.278 nan 4.420 nan 0.000 0.276 129 P C -0.531 176.576 177.300 -0.321 0.000 1.261 129 P CA -0.272 62.529 63.100 -0.498 0.000 0.800 129 P CB 0.765 32.146 31.700 -0.531 0.000 1.066 130 E N -0.052 120.054 120.200 -0.157 0.000 2.283 130 E HA 0.110 4.449 4.350 -0.018 0.000 0.271 130 E C 1.419 178.010 176.600 -0.017 0.000 1.031 130 E CA -0.817 55.557 56.400 -0.044 0.000 0.868 130 E CB 0.999 30.684 29.700 -0.024 0.000 1.094 130 E HN 0.060 nan 8.360 nan 0.000 0.401 131 V N 1.834 121.783 119.914 0.058 0.000 2.380 131 V HA -0.324 3.784 4.120 -0.018 0.000 0.251 131 V C 2.174 178.279 176.094 0.018 0.000 1.063 131 V CA 2.505 64.844 62.300 0.065 0.000 1.055 131 V CB -0.843 31.046 31.823 0.111 0.000 0.657 131 V HN 0.807 nan 8.190 nan 0.000 0.455 132 A N -0.130 122.699 122.820 0.015 0.000 1.948 132 A HA -0.290 4.019 4.320 -0.018 0.000 0.220 132 A C 2.219 179.792 177.584 -0.018 0.000 1.177 132 A CA 2.531 54.569 52.037 0.002 0.000 0.636 132 A CB -0.495 18.507 19.000 0.004 0.000 0.815 132 A HN 0.573 nan 8.150 nan 0.000 0.449 133 M N -0.792 118.786 119.600 -0.037 0.000 2.175 133 M HA -0.089 4.380 4.480 -0.018 0.000 0.264 133 M C 2.017 178.271 176.300 -0.077 0.000 1.063 133 M CA 1.283 56.547 55.300 -0.060 0.000 1.119 133 M CB -0.570 31.982 32.600 -0.080 0.000 1.377 133 M HN 0.191 nan 8.290 nan 0.000 0.415 134 V N 0.875 120.751 119.914 -0.064 0.000 2.287 134 V HA -0.256 3.853 4.120 -0.018 0.000 0.248 134 V C 2.118 178.192 176.094 -0.032 0.000 1.053 134 V CA 2.049 64.323 62.300 -0.043 0.000 1.027 134 V CB -0.901 30.938 31.823 0.026 0.000 0.646 134 V HN 0.485 nan 8.190 nan 0.000 0.447 135 E N 0.432 120.619 120.200 -0.022 0.000 2.085 135 E HA -0.213 4.126 4.350 -0.018 0.000 0.194 135 E C 2.354 178.952 176.600 -0.003 0.000 0.994 135 E CA 1.307 57.701 56.400 -0.011 0.000 0.801 135 E CB -0.422 29.276 29.700 -0.004 0.000 0.743 135 E HN 0.599 nan 8.360 nan 0.000 0.453 136 A N 0.867 123.677 122.820 -0.017 0.000 1.948 136 A HA -0.205 4.104 4.320 -0.018 0.000 0.220 136 A C 2.470 180.042 177.584 -0.020 0.000 1.177 136 A CA 1.522 53.549 52.037 -0.017 0.000 0.636 136 A CB -0.667 18.315 19.000 -0.030 0.000 0.815 136 A HN 0.138 nan 8.150 nan 0.000 0.449 137 V N -0.237 119.641 119.914 -0.061 0.000 2.323 137 V HA -0.213 3.896 4.120 -0.018 0.000 0.244 137 V C 2.378 178.547 176.094 0.125 0.000 1.041 137 V CA 1.819 64.084 62.300 -0.060 0.000 1.025 137 V CB -0.689 30.974 31.823 -0.266 0.000 0.656 137 V HN 0.566 nan 8.190 nan 0.000 0.451 138 I N 0.266 120.888 120.570 0.087 0.000 2.248 138 I HA -0.287 3.872 4.170 -0.018 0.000 0.248 138 I C 2.193 178.435 176.117 0.208 0.000 1.107 138 I CA 1.728 63.099 61.300 0.118 0.000 1.373 138 I CB -0.382 37.632 38.000 0.023 0.000 1.055 138 I HN 0.382 nan 8.210 nan 0.000 0.418 139 E N 0.379 120.656 120.200 0.128 0.000 2.512 139 E HA -0.092 4.247 4.350 -0.018 0.000 0.195 139 E C 1.612 178.264 176.600 0.086 0.000 1.083 139 E CA 0.155 56.615 56.400 0.099 0.000 0.873 139 E CB 0.075 29.805 29.700 0.050 0.000 0.897 139 E HN 0.443 nan 8.360 nan 0.000 0.514 140 K N -0.157 120.302 120.400 0.099 0.000 2.361 140 K HA 0.032 4.340 4.320 -0.018 0.000 0.196 140 K C 0.168 176.683 176.600 -0.142 0.000 1.039 140 K CA 0.269 56.528 56.287 -0.047 0.000 1.001 140 K CB 0.311 32.735 32.500 -0.126 0.000 0.795 140 K HN 0.052 nan 8.250 nan 0.000 0.495 141 Y N 0.000 120.312 120.300 0.020 0.000 2.660 141 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 141 Y CA 0.000 58.114 58.100 0.023 0.000 1.940 141 Y CB 0.000 38.477 38.460 0.027 0.000 1.050 141 Y HN 0.000 nan 8.280 nan 0.000 0.758