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 2d2e_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQLEIRDLWA SIDGETILKG VNLVVPKGEV HALMGPNGAG KSTLGKILAG DATA SEQUENCE DPEYTVERGE ILLDGENILE LSPDERARKG LFLAFQYPVX VPGVTIANFL DATA SEQUENCE RLALQAKLGR EVGVAEFWTK VKKALELLDW DESYLSRYLN EXXXXGEKKR DATA SEQUENCE NEILQLLVLE PTYAVLDETD SGLDIDALKV VARGVNAMRG PNFGALVITH DATA SEQUENCE YQRILNYIQP DKVHVMMDGR VVATGGPELA LELEAKGYEW LKEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.674 174.600 0.123 0.000 1.055 2 S CA 0.000 58.253 58.200 0.088 0.000 1.107 2 S CB 0.000 63.230 63.200 0.051 0.000 0.593 3 Q N 0.161 120.038 119.800 0.129 0.000 2.633 3 Q HA 0.723 5.063 4.340 0.001 0.000 0.289 3 Q C -2.082 173.796 176.000 -0.203 0.000 0.940 3 Q CA -1.192 54.645 55.803 0.057 0.000 0.785 3 Q CB 0.970 29.704 28.738 -0.006 0.000 1.467 3 Q HN 0.278 nan 8.270 nan 0.000 0.401 4 L N 1.237 122.178 121.223 -0.470 0.000 2.272 4 L HA 0.550 4.890 4.340 0.001 0.000 0.289 4 L C -1.026 175.645 176.870 -0.332 0.000 1.032 4 L CA 0.252 54.687 54.840 -0.674 0.000 0.810 4 L CB 1.381 42.842 42.059 -0.997 0.000 1.205 4 L HN 0.812 nan 8.230 nan 0.000 0.422 5 E N 4.738 124.794 120.200 -0.240 0.000 2.234 5 E HA 0.487 4.837 4.350 0.001 0.000 0.266 5 E C -1.523 174.996 176.600 -0.136 0.000 0.877 5 E CA -0.763 55.543 56.400 -0.156 0.000 0.758 5 E CB 1.493 31.133 29.700 -0.100 0.000 1.170 5 E HN 0.618 nan 8.360 nan 0.000 0.415 6 I N 3.794 124.288 120.570 -0.128 0.000 2.321 6 I HA 0.356 4.527 4.170 0.001 0.000 0.291 6 I C -0.199 175.869 176.117 -0.081 0.000 0.998 6 I CA -0.383 60.851 61.300 -0.111 0.000 1.227 6 I CB 1.257 39.178 38.000 -0.133 0.000 1.368 6 I HN 0.359 nan 8.210 nan 0.000 0.466 7 R N 4.708 125.176 120.500 -0.053 0.000 2.409 7 R HA 0.346 4.686 4.340 0.001 0.000 0.313 7 R C -0.470 175.834 176.300 0.007 0.000 0.953 7 R CA -0.436 55.650 56.100 -0.023 0.000 0.849 7 R CB 0.470 30.764 30.300 -0.011 0.000 1.171 7 R HN 0.580 nan 8.270 nan 0.000 0.458 8 D N 2.734 123.142 120.400 0.014 0.000 2.704 8 D HA -0.232 4.409 4.640 0.001 0.000 0.232 8 D C -1.312 175.054 176.300 0.111 0.000 1.183 8 D CA 0.669 54.721 54.000 0.087 0.000 0.647 8 D CB -0.418 40.486 40.800 0.173 0.000 1.013 8 D HN 0.398 nan 8.370 nan 0.000 0.415 9 L N 1.170 122.352 121.223 -0.069 0.000 2.281 9 L HA 0.542 4.882 4.340 0.001 0.000 0.285 9 L C -0.728 176.009 176.870 -0.223 0.000 1.074 9 L CA -0.109 54.696 54.840 -0.059 0.000 0.817 9 L CB 0.428 42.429 42.059 -0.097 0.000 1.168 9 L HN 0.202 nan 8.230 nan 0.000 0.434 10 W N 5.128 126.417 121.300 -0.018 0.000 2.656 10 W HA 0.792 5.452 4.660 0.000 0.000 0.327 10 W C -0.399 176.120 176.519 -0.000 0.000 1.041 10 W CA -0.378 56.961 57.345 -0.009 0.000 1.229 10 W CB 1.837 31.294 29.460 -0.005 0.000 1.397 10 W HN 0.752 nan 8.180 nan 0.000 0.479 11 A N 2.066 124.991 122.820 0.174 0.000 2.587 11 A HA 0.909 5.229 4.320 0.001 0.000 0.293 11 A C -0.786 176.894 177.584 0.160 0.000 1.087 11 A CA -0.712 51.412 52.037 0.145 0.000 0.692 11 A CB 1.378 20.424 19.000 0.077 0.000 1.291 11 A HN 0.613 nan 8.150 nan 0.000 0.407 12 S N 0.052 115.857 115.700 0.175 0.000 2.627 12 S HA 0.883 5.353 4.470 0.001 0.000 0.283 12 S C -0.688 174.000 174.600 0.146 0.000 1.127 12 S CA -0.578 57.712 58.200 0.151 0.000 0.863 12 S CB 1.564 64.826 63.200 0.102 0.000 1.121 12 S HN 1.469 nan 8.310 nan 0.000 0.479 13 I N 0.004 120.612 120.570 0.064 0.000 3.095 13 I HA 0.318 4.489 4.170 0.001 0.000 0.310 13 I C -1.108 174.970 176.117 -0.065 0.000 1.196 13 I CA -0.807 60.438 61.300 -0.091 0.000 0.985 13 I CB 1.937 39.783 38.000 -0.257 0.000 1.250 13 I HN 0.971 nan 8.210 nan 0.000 0.446 14 D N 4.571 124.911 120.400 -0.101 0.000 2.764 14 D HA -0.232 4.408 4.640 0.001 0.000 0.223 14 D C 0.805 177.087 176.300 -0.030 0.000 1.207 14 D CA 0.959 54.921 54.000 -0.062 0.000 0.614 14 D CB -1.722 39.045 40.800 -0.055 0.000 1.007 14 D HN 1.194 nan 8.370 nan 0.000 0.407 15 G N -0.925 107.863 108.800 -0.020 0.000 2.323 15 G HA2 -0.011 3.949 3.960 0.001 0.000 0.292 15 G HA3 -0.011 3.949 3.960 0.001 0.000 0.292 15 G C 0.140 175.047 174.900 0.011 0.000 1.040 15 G CA 0.853 45.952 45.100 -0.002 0.000 0.942 15 G HN 1.187 nan 8.290 nan 0.000 0.506 16 E N -0.864 119.350 120.200 0.024 0.000 2.335 16 E HA 0.740 5.091 4.350 0.001 0.000 0.280 16 E C -0.189 176.449 176.600 0.064 0.000 0.918 16 E CA -0.064 56.358 56.400 0.037 0.000 0.765 16 E CB 0.963 30.679 29.700 0.027 0.000 1.218 16 E HN 0.748 nan 8.360 nan 0.000 0.425 17 T N 3.170 117.771 114.554 0.078 0.000 2.752 17 T HA 0.292 4.642 4.350 0.001 0.000 0.295 17 T C 1.409 176.160 174.700 0.085 0.000 0.923 17 T CA 0.050 62.217 62.100 0.111 0.000 1.112 17 T CB -0.121 68.843 68.868 0.159 0.000 0.884 17 T HN 0.667 nan 8.240 nan 0.000 0.525 18 I N 1.425 122.043 120.570 0.080 0.000 3.445 18 I HA 0.332 4.502 4.170 0.001 0.000 0.288 18 I C 0.172 176.272 176.117 -0.027 0.000 1.198 18 I CA 0.625 61.948 61.300 0.038 0.000 1.417 18 I CB -0.408 37.634 38.000 0.070 0.000 1.205 18 I HN 0.374 nan 8.210 nan 0.000 0.448 19 L N 2.684 123.880 121.223 -0.046 0.000 2.282 19 L HA 0.412 4.752 4.340 0.001 0.000 0.288 19 L C -0.070 176.611 176.870 -0.315 0.000 1.033 19 L CA -0.175 54.563 54.840 -0.171 0.000 0.807 19 L CB 1.375 43.330 42.059 -0.173 0.000 1.209 19 L HN 0.073 nan 8.230 nan 0.000 0.423 20 K N 2.746 122.820 120.400 -0.544 0.000 2.901 20 K HA 0.369 4.689 4.320 0.001 0.000 0.199 20 K C 0.244 175.841 176.600 -1.671 0.000 1.140 20 K CA -0.279 55.330 56.287 -1.130 0.000 1.030 20 K CB 1.108 33.333 32.500 -0.458 0.000 1.437 20 K HN 0.886 nan 8.250 nan 0.000 0.552 21 G N 0.672 108.297 108.800 -1.958 0.000 2.638 21 G HA2 -0.193 3.767 3.960 0.001 0.000 0.269 21 G HA3 -0.193 3.767 3.960 0.001 0.000 0.269 21 G C -0.217 174.385 174.900 -0.497 0.000 1.141 21 G CA -0.739 43.670 45.100 -1.152 0.000 1.081 21 G HN 0.231 nan 8.290 nan 0.000 0.527 22 V N 1.743 121.410 119.914 -0.411 0.000 2.508 22 V HA 0.369 4.489 4.120 0.001 0.000 0.281 22 V C 0.300 176.301 176.094 -0.156 0.000 1.041 22 V CA -0.517 61.638 62.300 -0.241 0.000 1.016 22 V CB 1.268 32.961 31.823 -0.217 0.000 0.984 22 V HN 0.546 nan 8.190 nan 0.000 0.478 23 N N 5.567 124.201 118.700 -0.111 0.000 2.448 23 N HA 0.601 5.341 4.740 0.001 0.000 0.279 23 N C -1.228 174.242 175.510 -0.066 0.000 1.025 23 N CA -0.322 52.688 53.050 -0.067 0.000 0.898 23 N CB 2.566 41.035 38.487 -0.030 0.000 1.303 23 N HN 0.590 nan 8.380 nan 0.000 0.495 24 L N 2.149 123.311 121.223 -0.101 0.000 2.562 24 L HA 0.466 4.806 4.340 0.001 0.000 0.266 24 L C -1.651 175.134 176.870 -0.141 0.000 0.949 24 L CA -0.623 54.111 54.840 -0.176 0.000 0.879 24 L CB 1.766 43.631 42.059 -0.323 0.000 1.278 24 L HN 0.103 nan 8.230 nan 0.000 0.404 25 V N 5.213 125.102 119.914 -0.042 0.000 2.448 25 V HA 0.494 4.615 4.120 0.001 0.000 0.295 25 V C -0.459 175.612 176.094 -0.038 0.000 1.025 25 V CA -0.574 61.705 62.300 -0.035 0.000 0.859 25 V CB 2.041 33.880 31.823 0.026 0.000 0.988 25 V HN 0.437 nan 8.190 nan 0.000 0.431 26 V N 7.380 127.180 119.914 -0.190 0.000 2.326 26 V HA 0.366 4.486 4.120 0.001 0.000 0.281 26 V C -2.461 173.523 176.094 -0.184 0.000 1.015 26 V CA -1.966 60.093 62.300 -0.401 0.000 0.823 26 V CB 1.707 33.279 31.823 -0.418 0.000 1.009 26 V HN 0.718 nan 8.190 nan 0.000 0.436 27 P HA 0.137 nan 4.420 nan 0.000 0.271 27 P C -0.283 177.041 177.300 0.041 0.000 1.216 27 P CA -0.352 62.756 63.100 0.014 0.000 0.776 27 P CB 0.602 32.331 31.700 0.049 0.000 0.881 28 K N 2.131 122.590 120.400 0.099 0.000 2.451 28 K HA 0.243 4.563 4.320 0.001 0.000 0.280 28 K C 1.088 177.676 176.600 -0.020 0.000 1.020 28 K CA 1.013 57.295 56.287 -0.008 0.000 1.008 28 K CB -0.595 31.880 32.500 -0.042 0.000 0.917 28 K HN 0.770 nan 8.250 nan 0.000 0.478 29 G N 2.877 111.652 108.800 -0.042 0.000 2.218 29 G HA2 -0.199 3.762 3.960 0.001 0.000 0.216 29 G HA3 -0.199 3.762 3.960 0.001 0.000 0.216 29 G C -0.281 174.644 174.900 0.041 0.000 0.994 29 G CA -0.121 44.989 45.100 0.015 0.000 0.637 29 G HN 0.628 nan 8.290 nan 0.000 0.505 30 E N -0.631 119.581 120.200 0.021 0.000 2.235 30 E HA 0.656 5.007 4.350 0.001 0.000 0.265 30 E C -0.865 175.769 176.600 0.056 0.000 0.940 30 E CA -0.922 55.527 56.400 0.082 0.000 0.819 30 E CB 2.885 32.687 29.700 0.170 0.000 1.206 30 E HN 0.102 nan 8.360 nan 0.000 0.409 31 V N 2.357 122.380 119.914 0.181 0.000 2.407 31 V HA 0.272 4.392 4.120 0.001 0.000 0.291 31 V C -0.634 175.665 176.094 0.341 0.000 1.018 31 V CA -0.547 61.856 62.300 0.172 0.000 0.842 31 V CB 1.011 32.926 31.823 0.153 0.000 0.996 31 V HN 0.622 nan 8.190 nan 0.000 0.426 32 H N 2.168 121.279 119.070 0.069 0.000 2.651 32 H HA 0.826 5.382 4.556 0.001 0.000 0.353 32 H C -0.129 175.267 175.328 0.113 0.000 1.178 32 H CA -0.762 55.353 56.048 0.112 0.000 1.224 32 H CB 2.386 32.268 29.762 0.200 0.000 1.702 32 H HN 0.727 nan 8.280 nan 0.000 0.550 33 A N 1.757 124.726 122.820 0.249 0.000 2.350 33 A HA 0.484 4.804 4.320 0.001 0.000 0.324 33 A C -1.476 176.239 177.584 0.219 0.000 1.118 33 A CA -0.544 51.599 52.037 0.177 0.000 0.783 33 A CB 1.149 20.211 19.000 0.103 0.000 1.236 33 A HN 0.389 nan 8.150 nan 0.000 0.457 34 L N 2.761 124.077 121.223 0.154 0.000 2.342 34 L HA 0.692 5.032 4.340 0.001 0.000 0.276 34 L C -0.569 176.366 176.870 0.108 0.000 0.997 34 L CA -0.081 54.838 54.840 0.130 0.000 0.838 34 L CB 0.769 42.860 42.059 0.054 0.000 1.224 34 L HN 0.814 nan 8.230 nan 0.000 0.416 35 M N 3.152 122.827 119.600 0.126 0.000 2.811 35 M HA 0.944 5.424 4.480 0.001 0.000 0.303 35 M C 0.205 176.588 176.300 0.138 0.000 1.227 35 M CA -0.592 54.799 55.300 0.152 0.000 0.874 35 M CB 2.263 34.976 32.600 0.189 0.000 1.681 35 M HN 0.720 nan 8.290 nan 0.000 0.500 36 G N 0.456 109.319 108.800 0.105 0.000 2.339 36 G HA2 0.328 4.288 3.960 0.001 0.000 0.302 36 G HA3 0.328 4.288 3.960 0.001 0.000 0.302 36 G C -3.531 170.965 174.900 -0.673 0.000 1.425 36 G CA -1.003 43.966 45.100 -0.219 0.000 0.899 36 G HN 0.302 nan 8.290 nan 0.000 0.619 37 P HA 0.198 nan 4.420 nan 0.000 0.272 37 P C -0.303 176.847 177.300 -0.250 0.000 1.223 37 P CA -0.503 62.258 63.100 -0.565 0.000 0.784 37 P CB 0.480 31.949 31.700 -0.385 0.000 0.923 38 N N 1.338 119.891 118.700 -0.246 0.000 2.492 38 N HA 0.224 4.965 4.740 0.001 0.000 0.262 38 N C 1.522 176.950 175.510 -0.137 0.000 1.202 38 N CA 1.263 54.191 53.050 -0.203 0.000 0.926 38 N CB 0.003 38.321 38.487 -0.281 0.000 1.078 38 N HN 0.748 nan 8.380 nan 0.000 0.454 39 G N 0.475 109.218 108.800 -0.095 0.000 2.176 39 G HA2 -0.308 3.652 3.960 0.001 0.000 0.253 39 G HA3 -0.308 3.652 3.960 0.001 0.000 0.253 39 G C 0.725 175.587 174.900 -0.064 0.000 0.979 39 G CA 0.415 45.476 45.100 -0.065 0.000 0.641 39 G HN 0.777 nan 8.290 nan 0.000 0.530 40 A N -0.167 122.600 122.820 -0.088 0.000 2.251 40 A HA 0.601 4.922 4.320 0.001 0.000 0.209 40 A C 2.374 179.909 177.584 -0.082 0.000 1.187 40 A CA 1.896 53.881 52.037 -0.086 0.000 0.823 40 A CB -0.397 18.535 19.000 -0.112 0.000 0.846 40 A HN 2.413 nan 8.150 nan 0.000 0.486 41 G N 0.319 109.074 108.800 -0.076 0.000 2.284 41 G HA2 -0.294 3.667 3.960 0.001 0.000 0.201 41 G HA3 -0.294 3.667 3.960 0.001 0.000 0.201 41 G C 1.163 176.008 174.900 -0.093 0.000 0.998 41 G CA 0.540 45.588 45.100 -0.086 0.000 0.651 41 G HN 0.707 nan 8.290 nan 0.000 0.489 42 K N 0.779 121.134 120.400 -0.074 0.000 2.032 42 K HA 0.046 4.367 4.320 0.001 0.000 0.209 42 K C 2.192 178.756 176.600 -0.060 0.000 1.048 42 K CA 2.116 58.368 56.287 -0.059 0.000 0.927 42 K CB -0.468 32.015 32.500 -0.027 0.000 0.712 42 K HN 0.242 nan 8.250 nan 0.000 0.441 43 S N 0.476 116.145 115.700 -0.052 0.000 2.436 43 S HA -0.041 4.429 4.470 0.001 0.000 0.228 43 S C 1.866 176.414 174.600 -0.088 0.000 1.014 43 S CA 1.278 59.452 58.200 -0.044 0.000 0.950 43 S CB -0.188 63.002 63.200 -0.018 0.000 0.784 43 S HN 0.435 nan 8.310 nan 0.000 0.504 44 T N 2.716 117.197 114.554 -0.123 0.000 2.821 44 T HA -0.016 4.334 4.350 0.001 0.000 0.267 44 T C 1.750 176.249 174.700 -0.335 0.000 1.046 44 T CA 0.888 62.831 62.100 -0.262 0.000 1.139 44 T CB -0.360 68.379 68.868 -0.214 0.000 0.871 44 T HN 0.209 nan 8.240 nan 0.000 0.454 45 L N 1.460 122.554 121.223 -0.215 0.000 2.046 45 L HA 0.073 4.414 4.340 0.001 0.000 0.208 45 L C 2.517 179.289 176.870 -0.164 0.000 1.077 45 L CA 2.047 56.772 54.840 -0.193 0.000 0.747 45 L CB -1.150 40.821 42.059 -0.147 0.000 0.896 45 L HN 0.273 nan 8.230 nan 0.000 0.432 46 G N -0.831 107.896 108.800 -0.120 0.000 2.422 46 G HA2 -0.264 3.697 3.960 0.001 0.000 0.218 46 G HA3 -0.264 3.697 3.960 0.001 0.000 0.218 46 G C 1.676 176.523 174.900 -0.088 0.000 1.146 46 G CA 0.883 45.937 45.100 -0.077 0.000 0.769 46 G HN 0.440 nan 8.290 nan 0.000 0.547 47 K N -0.198 120.122 120.400 -0.133 0.000 2.097 47 K HA 0.139 4.459 4.320 0.001 0.000 0.205 47 K C 2.379 178.899 176.600 -0.134 0.000 1.050 47 K CA 0.615 56.837 56.287 -0.108 0.000 0.938 47 K CB -0.148 32.297 32.500 -0.091 0.000 0.718 47 K HN 0.313 nan 8.250 nan 0.000 0.442 48 I N 1.053 121.473 120.570 -0.250 0.000 2.315 48 I HA -0.255 3.915 4.170 0.001 0.000 0.248 48 I C 2.084 178.142 176.117 -0.098 0.000 1.117 48 I CA 1.041 62.230 61.300 -0.184 0.000 1.404 48 I CB -0.158 37.696 38.000 -0.244 0.000 1.071 48 I HN 0.113 nan 8.210 nan 0.000 0.419 49 L N 0.531 121.694 121.223 -0.101 0.000 2.131 49 L HA -0.186 4.154 4.340 0.001 0.000 0.210 49 L C 2.732 179.576 176.870 -0.044 0.000 1.092 49 L CA 1.279 56.077 54.840 -0.070 0.000 0.759 49 L CB -0.531 41.487 42.059 -0.069 0.000 0.903 49 L HN 0.229 nan 8.230 nan 0.000 0.435 50 A N -0.746 122.050 122.820 -0.039 0.000 2.014 50 A HA 0.135 4.455 4.320 0.001 0.000 0.218 50 A C 1.741 179.313 177.584 -0.020 0.000 1.163 50 A CA 1.160 53.180 52.037 -0.027 0.000 0.652 50 A CB -0.426 18.559 19.000 -0.024 0.000 0.808 50 A HN 0.536 nan 8.150 nan 0.000 0.449 51 G N -0.639 108.153 108.800 -0.013 0.000 2.135 51 G HA2 -0.173 3.787 3.960 0.001 0.000 0.183 51 G HA3 -0.173 3.787 3.960 0.001 0.000 0.183 51 G C -0.242 174.678 174.900 0.033 0.000 1.004 51 G CA 0.163 45.266 45.100 0.005 0.000 0.677 51 G HN 0.526 nan 8.290 nan 0.000 0.512 52 D N 1.388 121.825 120.400 0.062 0.000 2.426 52 D HA 0.135 4.775 4.640 0.001 0.000 0.261 52 D C 0.213 176.605 176.300 0.152 0.000 1.245 52 D CA -0.478 53.597 54.000 0.124 0.000 0.917 52 D CB 1.190 42.129 40.800 0.232 0.000 1.123 52 D HN 0.264 nan 8.370 nan 0.000 0.508 53 P HA -0.114 nan 4.420 nan 0.000 0.228 53 P C 0.677 177.988 177.300 0.018 0.000 1.151 53 P CA 0.747 63.874 63.100 0.046 0.000 0.770 53 P CB 0.347 32.056 31.700 0.015 0.000 0.786 54 E N -1.283 118.905 120.200 -0.020 0.000 2.338 54 E HA -0.094 4.256 4.350 0.001 0.000 0.197 54 E C 0.033 176.439 176.600 -0.323 0.000 1.007 54 E CA 0.474 56.763 56.400 -0.185 0.000 0.849 54 E CB -0.246 29.284 29.700 -0.283 0.000 0.774 54 E HN 0.428 nan 8.360 nan 0.000 0.506 55 Y N 0.142 120.440 120.300 -0.004 0.000 2.376 55 Y HA 0.217 4.768 4.550 0.000 0.000 0.325 55 Y C 0.364 176.267 175.900 0.005 0.000 1.199 55 Y CA -0.453 57.647 58.100 0.000 0.000 1.206 55 Y CB 1.633 40.091 38.460 -0.002 0.000 1.229 55 Y HN -0.332 nan 8.280 nan 0.000 0.480 56 T N 2.699 117.347 114.554 0.157 0.000 2.770 56 T HA 0.396 4.746 4.350 0.001 0.000 0.283 56 T C -0.727 174.043 174.700 0.118 0.000 0.988 56 T CA -0.653 61.507 62.100 0.101 0.000 0.957 56 T CB 0.641 69.545 68.868 0.060 0.000 0.930 56 T HN 0.273 nan 8.240 nan 0.000 0.443 57 V N 4.479 124.450 119.914 0.094 0.000 2.406 57 V HA 0.178 4.298 4.120 0.001 0.000 0.272 57 V C 1.230 177.378 176.094 0.089 0.000 1.043 57 V CA -0.203 62.153 62.300 0.093 0.000 0.915 57 V CB 1.098 32.961 31.823 0.066 0.000 0.988 57 V HN 0.884 nan 8.190 nan 0.000 0.466 58 E N 4.112 124.386 120.200 0.122 0.000 2.190 58 E HA 0.115 4.465 4.350 0.001 0.000 0.191 58 E C 0.858 177.503 176.600 0.074 0.000 0.978 58 E CA 0.311 56.766 56.400 0.092 0.000 0.839 58 E CB 0.822 30.589 29.700 0.111 0.000 0.787 58 E HN 0.604 nan 8.360 nan 0.000 0.473 59 R N -1.053 119.538 120.500 0.152 0.000 2.712 59 R HA 0.430 4.771 4.340 0.001 0.000 0.272 59 R C -0.986 175.435 176.300 0.201 0.000 1.032 59 R CA 0.361 56.543 56.100 0.136 0.000 0.874 59 R CB 1.575 31.913 30.300 0.064 0.000 1.256 59 R HN 0.162 nan 8.270 nan 0.000 0.468 60 G N 1.426 110.311 108.800 0.141 0.000 2.592 60 G HA2 -0.049 3.912 3.960 0.001 0.000 0.684 60 G HA3 -0.049 3.912 3.960 0.001 0.000 0.684 60 G C -1.439 173.490 174.900 0.048 0.000 1.291 60 G CA -0.455 44.709 45.100 0.106 0.000 0.891 60 G HN 0.600 nan 8.290 nan 0.000 0.544 61 E N -1.363 118.849 120.200 0.020 0.000 2.433 61 E HA 0.653 5.003 4.350 0.001 0.000 0.278 61 E C -0.875 175.707 176.600 -0.029 0.000 0.976 61 E CA -0.926 55.472 56.400 -0.003 0.000 0.793 61 E CB 2.548 32.245 29.700 -0.005 0.000 1.311 61 E HN 0.498 nan 8.360 nan 0.000 0.460 62 I N 2.724 123.269 120.570 -0.042 0.000 2.468 62 I HA 0.285 4.456 4.170 0.001 0.000 0.284 62 I C -1.046 175.026 176.117 -0.074 0.000 1.038 62 I CA -0.487 60.771 61.300 -0.071 0.000 1.083 62 I CB 0.956 38.911 38.000 -0.075 0.000 1.223 62 I HN 0.219 nan 8.210 nan 0.000 0.443 63 L N 6.945 128.112 121.223 -0.092 0.000 2.296 63 L HA 0.556 4.896 4.340 0.001 0.000 0.286 63 L C -0.546 176.240 176.870 -0.140 0.000 1.023 63 L CA -0.534 54.254 54.840 -0.087 0.000 0.812 63 L CB 1.991 44.011 42.059 -0.066 0.000 1.223 63 L HN 0.479 nan 8.230 nan 0.000 0.421 64 L N 4.124 125.280 121.223 -0.112 0.000 2.295 64 L HA 0.380 4.720 4.340 0.001 0.000 0.281 64 L C -0.624 176.228 176.870 -0.031 0.000 1.018 64 L CA -0.219 54.534 54.840 -0.145 0.000 0.841 64 L CB 0.576 42.584 42.059 -0.086 0.000 1.218 64 L HN 0.636 nan 8.230 nan 0.000 0.424 65 D N 4.571 124.965 120.400 -0.009 0.000 2.689 65 D HA -0.205 4.436 4.640 0.001 0.000 0.237 65 D C 1.052 177.365 176.300 0.022 0.000 1.148 65 D CA 1.464 55.496 54.000 0.054 0.000 0.656 65 D CB -0.886 39.983 40.800 0.115 0.000 1.050 65 D HN 1.116 nan 8.370 nan 0.000 0.426 66 G N -0.581 108.216 108.800 -0.004 0.000 2.241 66 G HA2 -0.322 3.639 3.960 0.001 0.000 0.244 66 G HA3 -0.322 3.639 3.960 0.001 0.000 0.244 66 G C 0.060 174.956 174.900 -0.007 0.000 0.998 66 G CA 0.362 45.460 45.100 -0.003 0.000 0.621 66 G HN 0.498 nan 8.290 nan 0.000 0.519 67 E N 0.671 120.867 120.200 -0.007 0.000 2.175 67 E HA 0.359 4.710 4.350 0.001 0.000 0.278 67 E C -0.161 176.429 176.600 -0.018 0.000 0.969 67 E CA -0.701 55.695 56.400 -0.007 0.000 0.796 67 E CB 1.267 30.969 29.700 0.003 0.000 1.104 67 E HN 0.357 nan 8.360 nan 0.000 0.395 68 N N 3.611 122.303 118.700 -0.014 0.000 2.452 68 N HA 0.040 4.781 4.740 0.001 0.000 0.266 68 N C 0.673 176.174 175.510 -0.015 0.000 1.175 68 N CA -0.127 52.913 53.050 -0.018 0.000 0.945 68 N CB 0.464 38.946 38.487 -0.010 0.000 1.063 68 N HN 0.566 nan 8.380 nan 0.000 0.472 69 I N 1.715 122.271 120.570 -0.023 0.000 4.018 69 I HA 0.083 4.253 4.170 0.001 0.000 0.337 69 I C 1.047 177.156 176.117 -0.014 0.000 1.327 69 I CA -0.278 61.012 61.300 -0.017 0.000 1.100 69 I CB 0.145 38.132 38.000 -0.022 0.000 1.025 69 I HN 0.514 nan 8.210 nan 0.000 0.396 70 L N 1.249 122.464 121.223 -0.014 0.000 2.127 70 L HA -0.107 4.234 4.340 0.001 0.000 0.211 70 L C 2.212 179.082 176.870 0.001 0.000 1.089 70 L CA 1.315 56.151 54.840 -0.007 0.000 0.757 70 L CB -0.340 41.718 42.059 -0.002 0.000 0.899 70 L HN 0.359 nan 8.230 nan 0.000 0.434 71 E N -0.231 119.969 120.200 0.001 0.000 2.478 71 E HA 0.147 4.497 4.350 0.001 0.000 0.194 71 E C 0.584 177.186 176.600 0.003 0.000 1.045 71 E CA 0.135 56.537 56.400 0.004 0.000 0.868 71 E CB 0.205 29.908 29.700 0.004 0.000 0.885 71 E HN 0.421 nan 8.360 nan 0.000 0.505 72 L N 1.773 122.997 121.223 0.001 0.000 2.375 72 L HA 0.161 4.502 4.340 0.001 0.000 0.271 72 L C 1.014 177.884 176.870 0.001 0.000 1.107 72 L CA -0.520 54.321 54.840 0.002 0.000 0.806 72 L CB 0.948 43.009 42.059 0.002 0.000 1.146 72 L HN -0.043 nan 8.230 nan 0.000 0.447 73 S N 1.682 117.382 115.700 0.000 0.000 2.608 73 S HA 0.217 4.688 4.470 0.001 0.000 0.261 73 S C -1.933 172.663 174.600 -0.007 0.000 1.314 73 S CA -1.042 57.156 58.200 -0.003 0.000 0.992 73 S CB 0.956 64.153 63.200 -0.005 0.000 0.935 73 S HN 0.408 nan 8.310 nan 0.000 0.564 74 P HA -0.096 nan 4.420 nan 0.000 0.215 74 P C 0.903 178.191 177.300 -0.020 0.000 1.153 74 P CA 1.504 64.590 63.100 -0.023 0.000 0.853 74 P CB -0.088 31.590 31.700 -0.037 0.000 0.788 75 D N -0.693 119.696 120.400 -0.019 0.000 2.117 75 D HA -0.165 4.475 4.640 0.001 0.000 0.197 75 D C 1.784 178.088 176.300 0.008 0.000 0.987 75 D CA 1.070 55.066 54.000 -0.007 0.000 0.829 75 D CB -0.204 40.593 40.800 -0.006 0.000 0.961 75 D HN 0.189 nan 8.370 nan 0.000 0.460 76 E N -0.350 119.854 120.200 0.007 0.000 2.150 76 E HA -0.121 4.230 4.350 0.001 0.000 0.193 76 E C 2.304 178.915 176.600 0.018 0.000 0.985 76 E CA 0.506 56.913 56.400 0.013 0.000 0.814 76 E CB 0.053 29.759 29.700 0.009 0.000 0.752 76 E HN 0.283 nan 8.360 nan 0.000 0.466 77 R N 0.563 121.071 120.500 0.014 0.000 2.092 77 R HA -0.049 4.291 4.340 0.001 0.000 0.231 77 R C 2.375 178.699 176.300 0.041 0.000 1.119 77 R CA 1.056 57.169 56.100 0.021 0.000 0.970 77 R CB -0.254 30.052 30.300 0.010 0.000 0.864 77 R HN 0.087 nan 8.270 nan 0.000 0.440 78 A N 1.437 124.278 122.820 0.035 0.000 1.933 78 A HA -0.185 4.135 4.320 0.001 0.000 0.218 78 A C 2.504 180.128 177.584 0.066 0.000 1.175 78 A CA 1.903 53.974 52.037 0.056 0.000 0.628 78 A CB -0.755 18.266 19.000 0.034 0.000 0.814 78 A HN 0.422 nan 8.150 nan 0.000 0.444 79 R N 0.069 120.598 120.500 0.049 0.000 2.152 79 R HA -0.033 4.307 4.340 0.001 0.000 0.232 79 R C 1.776 178.107 176.300 0.053 0.000 1.117 79 R CA 1.727 57.855 56.100 0.047 0.000 0.981 79 R CB -0.852 29.469 30.300 0.035 0.000 0.870 79 R HN 0.448 nan 8.270 nan 0.000 0.451 80 K N -1.213 119.221 120.400 0.057 0.000 2.444 80 K HA 0.121 4.442 4.320 0.001 0.000 0.193 80 K C 0.952 177.610 176.600 0.097 0.000 1.024 80 K CA 0.714 57.040 56.287 0.065 0.000 1.077 80 K CB 0.820 33.352 32.500 0.053 0.000 0.833 80 K HN 0.633 nan 8.250 nan 0.000 0.517 81 G N 1.163 110.029 108.800 0.109 0.000 2.192 81 G HA2 -0.198 3.762 3.960 0.001 0.000 0.193 81 G HA3 -0.198 3.762 3.960 0.001 0.000 0.193 81 G C -0.394 174.624 174.900 0.197 0.000 0.999 81 G CA -0.339 44.847 45.100 0.142 0.000 0.659 81 G HN 0.201 nan 8.290 nan 0.000 0.503 82 L N 1.955 123.283 121.223 0.175 0.000 2.281 82 L HA 0.764 5.105 4.340 0.001 0.000 0.285 82 L C 0.407 177.409 176.870 0.219 0.000 1.074 82 L CA -1.276 53.679 54.840 0.192 0.000 0.817 82 L CB 0.223 42.346 42.059 0.107 0.000 1.168 82 L HN 0.164 nan 8.230 nan 0.000 0.434 83 F N 6.379 126.395 119.950 0.109 0.000 2.602 83 F HA 0.311 4.839 4.527 0.001 0.000 0.385 83 F C -0.601 175.251 175.800 0.087 0.000 1.063 83 F CA 0.029 58.093 58.000 0.107 0.000 1.233 83 F CB 0.440 39.521 39.000 0.136 0.000 1.067 83 F HN 0.449 nan 8.300 nan 0.000 0.564 84 L N 7.117 128.025 121.223 -0.525 0.000 2.457 84 L HA 0.635 4.975 4.340 0.001 0.000 0.266 84 L C -0.732 175.749 176.870 -0.648 0.000 0.979 84 L CA -0.510 54.033 54.840 -0.495 0.000 0.857 84 L CB 0.829 42.775 42.059 -0.188 0.000 1.213 84 L HN 0.737 nan 8.230 nan 0.000 0.418 85 A N 4.066 126.425 122.820 -0.769 0.000 2.425 85 A HA 0.354 4.674 4.320 0.001 0.000 0.249 85 A C -0.503 177.061 177.584 -0.033 0.000 1.084 85 A CA -0.135 51.690 52.037 -0.354 0.000 0.781 85 A CB -0.051 18.864 19.000 -0.141 0.000 1.019 85 A HN 0.657 nan 8.150 nan 0.000 0.490 86 F N 0.963 120.916 119.950 0.004 0.000 2.427 86 F HA 0.497 5.025 4.527 0.000 0.000 0.352 86 F C 0.790 176.773 175.800 0.304 0.000 1.100 86 F CA 0.910 58.964 58.000 0.089 0.000 1.191 86 F CB 0.750 39.717 39.000 -0.056 0.000 1.128 86 F HN 0.810 nan 8.300 nan 0.000 0.533 87 Q N 4.323 124.208 119.800 0.142 0.000 2.245 87 Q HA 0.703 5.043 4.340 0.001 0.000 0.256 87 Q C -1.589 174.575 176.000 0.273 0.000 0.942 87 Q CA -0.129 55.786 55.803 0.186 0.000 0.896 87 Q CB 0.916 29.662 28.738 0.013 0.000 1.272 87 Q HN 1.029 nan 8.270 nan 0.000 0.442 88 Y N 0.904 121.307 120.300 0.172 0.000 2.545 88 Y HA 0.857 5.408 4.550 0.001 0.000 0.348 88 Y C -2.163 173.747 175.900 0.016 0.000 1.002 88 Y CA -2.169 56.003 58.100 0.121 0.000 1.039 88 Y CB 0.903 39.333 38.460 -0.050 0.000 1.271 88 Y HN 0.942 nan 8.280 nan 0.000 0.467 89 P HA 0.617 nan 4.420 nan 0.000 0.279 89 P C 0.830 178.118 177.300 -0.020 0.000 1.282 89 P CA 0.581 63.682 63.100 0.001 0.000 0.788 89 P CB 0.499 32.206 31.700 0.012 0.000 1.139 93 P HA 0.606 nan 4.420 nan 0.000 0.278 93 P C 0.727 177.868 177.300 -0.266 0.000 1.266 93 P CA 0.964 63.953 63.100 -0.185 0.000 0.807 93 P CB 1.682 33.287 31.700 -0.158 0.000 1.094 94 G N -0.708 107.769 108.800 -0.539 0.000 2.249 94 G HA2 -0.158 3.803 3.960 0.001 0.000 0.273 94 G HA3 -0.158 3.803 3.960 0.001 0.000 0.273 94 G C -0.208 174.516 174.900 -0.292 0.000 1.036 94 G CA 0.074 44.795 45.100 -0.632 0.000 0.824 94 G HN 0.503 nan 8.290 nan 0.000 0.504 95 V N 1.727 121.547 119.914 -0.158 0.000 2.326 95 V HA 0.548 4.668 4.120 0.001 0.000 0.281 95 V C 0.957 177.183 176.094 0.221 0.000 1.015 95 V CA -0.167 62.162 62.300 0.048 0.000 0.823 95 V CB 1.183 33.018 31.823 0.021 0.000 1.009 95 V HN 0.680 nan 8.190 nan 0.000 0.436 96 T N 2.044 116.761 114.554 0.273 0.000 2.898 96 T HA 0.385 4.735 4.350 0.001 0.000 0.301 96 T C 1.374 176.157 174.700 0.139 0.000 1.049 96 T CA -0.318 61.914 62.100 0.219 0.000 1.095 96 T CB 0.956 69.917 68.868 0.154 0.000 0.976 96 T HN 0.344 nan 8.240 nan 0.000 0.539 97 I N 1.447 122.051 120.570 0.056 0.000 2.264 97 I HA -0.170 4.000 4.170 0.001 0.000 0.248 97 I C 2.932 179.149 176.117 0.168 0.000 1.111 97 I CA 1.554 62.909 61.300 0.091 0.000 1.382 97 I CB -0.809 37.121 38.000 -0.116 0.000 1.060 97 I HN 0.901 nan 8.210 nan 0.000 0.418 98 A N 0.981 123.881 122.820 0.133 0.000 1.883 98 A HA -0.270 4.050 4.320 0.001 0.000 0.217 98 A C 2.052 179.645 177.584 0.014 0.000 1.186 98 A CA 2.344 54.480 52.037 0.165 0.000 0.624 98 A CB -1.080 18.040 19.000 0.200 0.000 0.822 98 A HN 0.494 nan 8.150 nan 0.000 0.444 99 N N -1.687 117.012 118.700 -0.001 0.000 2.120 99 N HA -0.150 4.590 4.740 0.001 0.000 0.188 99 N C 1.549 177.015 175.510 -0.073 0.000 1.024 99 N CA 1.419 54.413 53.050 -0.092 0.000 0.852 99 N CB -0.252 38.233 38.487 -0.003 0.000 1.003 99 N HN 0.508 nan 8.380 nan 0.000 0.424 100 F N 1.658 121.554 119.950 -0.089 0.000 2.134 100 F HA -0.042 4.485 4.527 0.000 0.000 0.299 100 F C 1.871 177.599 175.800 -0.120 0.000 1.097 100 F CA 1.031 58.968 58.000 -0.105 0.000 1.264 100 F CB -0.330 38.655 39.000 -0.024 0.000 1.001 100 F HN -0.023 nan 8.300 nan 0.000 0.479 101 L N -0.200 120.975 121.223 -0.080 0.000 2.083 101 L HA -0.195 4.145 4.340 0.001 0.000 0.209 101 L C 2.735 179.547 176.870 -0.096 0.000 1.083 101 L CA 1.368 56.165 54.840 -0.072 0.000 0.752 101 L CB -0.451 41.728 42.059 0.199 0.000 0.899 101 L HN 0.086 nan 8.230 nan 0.000 0.433 102 R N -0.294 120.064 120.500 -0.236 0.000 2.075 102 R HA -0.198 4.142 4.340 0.001 0.000 0.232 102 R C 2.250 178.339 176.300 -0.351 0.000 1.126 102 R CA 1.278 57.113 56.100 -0.442 0.000 0.963 102 R CB -0.206 29.532 30.300 -0.938 0.000 0.858 102 R HN 0.187 nan 8.270 nan 0.000 0.435 103 L N 0.568 121.535 121.223 -0.426 0.000 2.046 103 L HA -0.066 4.274 4.340 0.001 0.000 0.208 103 L C 2.161 178.651 176.870 -0.633 0.000 1.077 103 L CA 2.197 56.742 54.840 -0.491 0.000 0.747 103 L CB -0.753 40.972 42.059 -0.558 0.000 0.896 103 L HN 0.221 nan 8.230 nan 0.000 0.432 104 A N -0.760 121.581 122.820 -0.798 0.000 1.902 104 A HA -0.189 4.131 4.320 0.001 0.000 0.217 104 A C 2.250 179.697 177.584 -0.228 0.000 1.181 104 A CA 1.899 53.559 52.037 -0.629 0.000 0.623 104 A CB -0.981 17.675 19.000 -0.574 0.000 0.818 104 A HN 0.483 nan 8.150 nan 0.000 0.443 105 L N -0.259 120.867 121.223 -0.162 0.000 2.093 105 L HA -0.151 4.189 4.340 0.001 0.000 0.208 105 L C 2.459 179.301 176.870 -0.047 0.000 1.085 105 L CA 2.075 56.886 54.840 -0.048 0.000 0.755 105 L CB -0.576 41.493 42.059 0.017 0.000 0.904 105 L HN 0.483 nan 8.230 nan 0.000 0.435 106 Q N -0.861 118.883 119.800 -0.094 0.000 2.119 106 Q HA -0.142 4.198 4.340 0.001 0.000 0.201 106 Q C 2.231 178.208 176.000 -0.037 0.000 0.972 106 Q CA 1.398 57.160 55.803 -0.068 0.000 0.847 106 Q CB -0.281 28.396 28.738 -0.101 0.000 0.903 106 Q HN 0.688 nan 8.270 nan 0.000 0.433 107 A N 1.419 124.213 122.820 -0.044 0.000 1.898 107 A HA -0.170 4.150 4.320 0.001 0.000 0.216 107 A C 2.081 179.700 177.584 0.058 0.000 1.181 107 A CA 1.198 53.262 52.037 0.045 0.000 0.620 107 A CB -0.309 18.794 19.000 0.171 0.000 0.819 107 A HN 0.044 nan 8.150 nan 0.000 0.442 108 K N -0.080 120.350 120.400 0.050 0.000 2.097 108 K HA 0.015 4.335 4.320 0.001 0.000 0.205 108 K C 1.678 178.303 176.600 0.041 0.000 1.050 108 K CA 1.161 57.482 56.287 0.057 0.000 0.938 108 K CB -0.279 32.262 32.500 0.068 0.000 0.718 108 K HN 0.536 nan 8.250 nan 0.000 0.442 109 L N -0.677 120.561 121.223 0.026 0.000 2.446 109 L HA 0.092 4.433 4.340 0.001 0.000 0.219 109 L C 1.192 178.073 176.870 0.018 0.000 1.116 109 L CA 0.588 55.441 54.840 0.021 0.000 0.844 109 L CB -0.105 41.963 42.059 0.015 0.000 0.970 109 L HN 0.408 nan 8.230 nan 0.000 0.457 110 G N 1.697 110.507 108.800 0.017 0.000 2.160 110 G HA2 -0.290 3.670 3.960 0.001 0.000 0.251 110 G HA3 -0.290 3.670 3.960 0.001 0.000 0.251 110 G C 0.231 175.136 174.900 0.008 0.000 1.008 110 G CA 0.663 45.772 45.100 0.015 0.000 0.724 110 G HN 0.572 nan 8.290 nan 0.000 0.514 111 R N -2.963 117.538 120.500 0.002 0.000 2.733 111 R HA 0.783 5.123 4.340 0.001 0.000 0.272 111 R C -0.145 176.148 176.300 -0.012 0.000 1.029 111 R CA -0.215 55.883 56.100 -0.002 0.000 0.888 111 R CB 0.166 30.468 30.300 0.003 0.000 1.251 111 R HN 0.810 nan 8.270 nan 0.000 0.464 112 E N 0.709 120.901 120.200 -0.013 0.000 2.390 112 E HA 0.438 4.788 4.350 0.001 0.000 0.261 112 E C -0.684 175.906 176.600 -0.015 0.000 1.076 112 E CA -0.374 56.012 56.400 -0.024 0.000 0.905 112 E CB 0.925 30.613 29.700 -0.019 0.000 0.984 112 E HN 0.386 nan 8.360 nan 0.000 0.427 113 V N 1.976 121.875 119.914 -0.026 0.000 2.483 113 V HA 0.634 4.755 4.120 0.001 0.000 0.297 113 V C 0.916 177.013 176.094 0.006 0.000 1.027 113 V CA -0.396 61.906 62.300 0.004 0.000 0.855 113 V CB 1.585 33.420 31.823 0.021 0.000 0.995 113 V HN 1.046 nan 8.190 nan 0.000 0.424 114 G N 2.282 111.105 108.800 0.038 0.000 2.634 114 G HA2 0.363 4.324 3.960 0.001 0.000 0.255 114 G HA3 0.363 4.324 3.960 0.001 0.000 0.255 114 G C 1.327 176.296 174.900 0.116 0.000 1.205 114 G CA 0.192 45.326 45.100 0.056 0.000 0.884 114 G HN 1.005 nan 8.290 nan 0.000 0.549 115 V N -1.240 118.764 119.914 0.150 0.000 2.392 115 V HA -0.138 3.982 4.120 0.001 0.000 0.249 115 V C 2.863 179.183 176.094 0.376 0.000 1.059 115 V CA 2.392 64.876 62.300 0.306 0.000 1.051 115 V CB -1.392 30.623 31.823 0.321 0.000 0.658 115 V HN 0.828 nan 8.190 nan 0.000 0.455 116 A N 0.390 123.348 122.820 0.231 0.000 1.877 116 A HA -0.230 4.090 4.320 0.001 0.000 0.216 116 A C 2.368 180.054 177.584 0.170 0.000 1.186 116 A CA 1.948 54.102 52.037 0.194 0.000 0.620 116 A CB -0.690 18.379 19.000 0.116 0.000 0.822 116 A HN 0.693 nan 8.150 nan 0.000 0.443 117 E N -1.358 118.922 120.200 0.133 0.000 2.077 117 E HA -0.200 4.150 4.350 0.001 0.000 0.193 117 E C 1.810 178.461 176.600 0.085 0.000 0.989 117 E CA 1.334 57.788 56.400 0.090 0.000 0.800 117 E CB -0.272 29.471 29.700 0.071 0.000 0.746 117 E HN 0.563 nan 8.360 nan 0.000 0.452 118 F N -0.034 119.892 119.950 -0.041 0.000 2.069 118 F HA -0.183 4.344 4.527 0.001 0.000 0.298 118 F C 1.653 177.338 175.800 -0.191 0.000 1.113 118 F CA 1.884 59.783 58.000 -0.169 0.000 1.214 118 F CB -0.644 38.182 39.000 -0.290 0.000 0.978 118 F HN 0.093 nan 8.300 nan 0.000 0.474 119 W N 0.359 121.644 121.300 -0.025 0.000 2.425 119 W HA -0.103 4.557 4.660 0.000 0.000 0.277 119 W C 2.543 178.973 176.519 -0.149 0.000 1.231 119 W CA 1.483 58.738 57.345 -0.150 0.000 1.248 119 W CB -0.823 28.660 29.460 0.038 0.000 1.117 119 W HN -0.102 nan 8.180 nan 0.000 0.568 120 T N 0.166 114.782 114.554 0.103 0.000 2.777 120 T HA -0.168 4.183 4.350 0.001 0.000 0.266 120 T C 1.626 176.301 174.700 -0.041 0.000 1.040 120 T CA 1.353 63.479 62.100 0.043 0.000 1.141 120 T CB -0.154 68.738 68.868 0.041 0.000 0.868 120 T HN 0.114 nan 8.240 nan 0.000 0.444 121 K N 0.445 120.777 120.400 -0.114 0.000 2.097 121 K HA 0.018 4.338 4.320 0.001 0.000 0.205 121 K C 2.315 178.783 176.600 -0.220 0.000 1.050 121 K CA 0.720 56.913 56.287 -0.158 0.000 0.938 121 K CB -0.312 32.091 32.500 -0.163 0.000 0.718 121 K HN 0.112 nan 8.250 nan 0.000 0.442 122 V N 1.962 121.653 119.914 -0.371 0.000 2.343 122 V HA -0.255 3.865 4.120 0.001 0.000 0.247 122 V C 2.016 178.040 176.094 -0.116 0.000 1.051 122 V CA 1.715 63.797 62.300 -0.364 0.000 1.036 122 V CB -0.309 31.087 31.823 -0.713 0.000 0.654 122 V HN 0.287 nan 8.190 nan 0.000 0.451 123 K N 0.330 120.720 120.400 -0.017 0.000 2.057 123 K HA -0.203 4.117 4.320 0.001 0.000 0.207 123 K C 2.503 179.091 176.600 -0.020 0.000 1.049 123 K CA 1.970 58.281 56.287 0.040 0.000 0.931 123 K CB -0.357 32.188 32.500 0.076 0.000 0.714 123 K HN 0.536 nan 8.250 nan 0.000 0.440 124 K N 1.054 121.422 120.400 -0.054 0.000 2.057 124 K HA -0.015 4.305 4.320 0.001 0.000 0.207 124 K C 2.174 178.708 176.600 -0.111 0.000 1.049 124 K CA 1.528 57.771 56.287 -0.074 0.000 0.931 124 K CB -1.070 31.382 32.500 -0.079 0.000 0.714 124 K HN 0.296 nan 8.250 nan 0.000 0.440 125 A N 0.942 123.681 122.820 -0.135 0.000 1.902 125 A HA 0.023 4.343 4.320 0.001 0.000 0.217 125 A C 2.481 179.940 177.584 -0.207 0.000 1.181 125 A CA 1.517 53.443 52.037 -0.186 0.000 0.623 125 A CB -0.365 18.524 19.000 -0.186 0.000 0.818 125 A HN 0.439 nan 8.150 nan 0.000 0.443 126 L N -0.771 120.383 121.223 -0.115 0.000 2.083 126 L HA -0.220 4.121 4.340 0.001 0.000 0.209 126 L C 2.597 179.414 176.870 -0.088 0.000 1.083 126 L CA 1.654 56.456 54.840 -0.064 0.000 0.752 126 L CB -0.604 41.499 42.059 0.074 0.000 0.899 126 L HN 0.484 nan 8.230 nan 0.000 0.433 127 E N 0.163 120.319 120.200 -0.074 0.000 2.051 127 E HA -0.212 4.138 4.350 0.001 0.000 0.192 127 E C 2.352 178.884 176.600 -0.113 0.000 0.991 127 E CA 1.057 57.416 56.400 -0.067 0.000 0.799 127 E CB -0.126 29.542 29.700 -0.053 0.000 0.748 127 E HN 0.443 nan 8.360 nan 0.000 0.449 128 L N 0.485 121.612 121.223 -0.160 0.000 2.083 128 L HA -0.170 4.171 4.340 0.001 0.000 0.209 128 L C 2.213 178.928 176.870 -0.258 0.000 1.083 128 L CA 0.854 55.580 54.840 -0.190 0.000 0.752 128 L CB -0.181 41.751 42.059 -0.212 0.000 0.899 128 L HN 0.176 nan 8.230 nan 0.000 0.433 129 L N -0.977 120.009 121.223 -0.395 0.000 2.558 129 L HA 0.001 4.342 4.340 0.001 0.000 0.225 129 L C 0.434 177.063 176.870 -0.401 0.000 1.128 129 L CA -0.039 54.414 54.840 -0.646 0.000 0.868 129 L CB -0.257 40.950 42.059 -1.420 0.000 1.006 129 L HN 0.241 nan 8.230 nan 0.000 0.454 130 D N -0.550 119.751 120.400 -0.164 0.000 2.699 130 D HA -0.216 4.424 4.640 0.001 0.000 0.239 130 D C -0.954 175.491 176.300 0.243 0.000 1.136 130 D CA 0.465 54.480 54.000 0.025 0.000 0.668 130 D CB -0.688 40.133 40.800 0.036 0.000 1.060 130 D HN 0.067 nan 8.370 nan 0.000 0.429 131 W N 0.773 122.041 121.300 -0.053 0.000 2.639 131 W HA 0.478 5.139 4.660 0.000 0.000 0.347 131 W C 0.585 177.102 176.519 -0.005 0.000 1.067 131 W CA -1.092 56.218 57.345 -0.059 0.000 1.218 131 W CB 0.641 30.027 29.460 -0.123 0.000 1.393 131 W HN -0.029 nan 8.180 nan 0.000 0.557 132 D N 1.190 121.727 120.400 0.228 0.000 2.302 132 D HA -0.007 4.633 4.640 0.001 0.000 0.248 132 D C 0.820 177.251 176.300 0.218 0.000 1.094 132 D CA 0.110 54.210 54.000 0.166 0.000 0.897 132 D CB 1.312 42.173 40.800 0.101 0.000 1.200 132 D HN 0.616 nan 8.370 nan 0.000 0.429 133 E N 1.350 121.662 120.200 0.186 0.000 2.267 133 E HA -0.206 4.144 4.350 0.001 0.000 0.197 133 E C 1.734 178.463 176.600 0.215 0.000 0.998 133 E CA 1.134 57.669 56.400 0.225 0.000 0.830 133 E CB 0.185 29.984 29.700 0.165 0.000 0.751 133 E HN 0.534 nan 8.360 nan 0.000 0.491 134 S N -0.346 115.443 115.700 0.149 0.000 2.440 134 S HA -0.247 4.224 4.470 0.001 0.000 0.238 134 S C 1.855 176.522 174.600 0.111 0.000 1.010 134 S CA 0.999 59.260 58.200 0.101 0.000 0.972 134 S CB -0.604 62.630 63.200 0.058 0.000 0.774 134 S HN 0.528 nan 8.310 nan 0.000 0.501 135 Y N 2.623 122.954 120.300 0.052 0.000 2.207 135 Y HA -0.027 4.523 4.550 0.001 0.000 0.287 135 Y C 1.951 177.893 175.900 0.070 0.000 1.156 135 Y CA 1.177 59.294 58.100 0.027 0.000 1.182 135 Y CB -0.382 38.093 38.460 0.025 0.000 0.979 135 Y HN 0.199 nan 8.280 nan 0.000 0.521 136 L N -0.545 120.709 121.223 0.052 0.000 2.353 136 L HA -0.162 4.179 4.340 0.001 0.000 0.220 136 L C 1.942 178.801 176.870 -0.019 0.000 1.133 136 L CA 1.525 56.381 54.840 0.027 0.000 0.798 136 L CB -0.942 41.279 42.059 0.271 0.000 0.922 136 L HN 0.257 nan 8.230 nan 0.000 0.445 137 S N -1.086 114.582 115.700 -0.053 0.000 2.558 137 S HA 0.035 4.505 4.470 0.001 0.000 0.217 137 S C 1.088 175.513 174.600 -0.292 0.000 0.975 137 S CA -0.126 58.008 58.200 -0.110 0.000 0.912 137 S CB -0.004 63.150 63.200 -0.077 0.000 0.776 137 S HN 0.347 nan 8.310 nan 0.000 0.526 138 R N 0.584 120.898 120.500 -0.310 0.000 2.641 138 R HA 0.170 4.510 4.340 0.001 0.000 0.269 138 R C -1.008 175.132 176.300 -0.267 0.000 1.074 138 R CA -0.043 55.855 56.100 -0.338 0.000 1.133 138 R CB 0.310 30.417 30.300 -0.322 0.000 1.029 138 R HN 0.255 nan 8.270 nan 0.000 0.488 139 Y N 2.451 122.700 120.300 -0.086 0.000 2.320 139 Y HA 0.212 4.762 4.550 0.001 0.000 0.324 139 Y C 0.553 176.399 175.900 -0.089 0.000 1.190 139 Y CA -1.108 56.950 58.100 -0.070 0.000 1.215 139 Y CB 1.140 39.573 38.460 -0.046 0.000 1.221 139 Y HN 0.324 nan 8.280 nan 0.000 0.486 140 L N 2.933 124.204 121.223 0.080 0.000 2.483 140 L HA -0.078 4.263 4.340 0.001 0.000 0.275 140 L C 0.584 177.444 176.870 -0.017 0.000 1.220 140 L CA 0.120 54.931 54.840 -0.047 0.000 0.833 140 L CB 0.067 42.021 42.059 -0.175 0.000 1.102 140 L HN 0.879 nan 8.230 nan 0.000 0.490 141 N N 0.050 118.731 118.700 -0.032 0.000 2.778 141 N HA -0.211 4.530 4.740 0.001 0.000 0.249 141 N C 0.382 175.900 175.510 0.013 0.000 1.069 141 N CA 1.135 54.177 53.050 -0.014 0.000 0.831 141 N CB -0.864 37.606 38.487 -0.028 0.000 1.142 141 N HN 0.721 nan 8.380 nan 0.000 0.573 148 E N 0.695 120.923 120.200 0.047 0.000 2.072 148 E HA 0.081 4.431 4.350 0.001 0.000 0.191 148 E C 2.460 179.121 176.600 0.101 0.000 0.985 148 E CA 2.861 59.301 56.400 0.067 0.000 0.801 148 E CB -0.999 28.733 29.700 0.053 0.000 0.750 148 E HN 1.009 nan 8.360 nan 0.000 0.452 149 K N 1.256 121.709 120.400 0.088 0.000 2.097 149 K HA -0.066 4.255 4.320 0.001 0.000 0.205 149 K C 2.263 178.952 176.600 0.149 0.000 1.050 149 K CA 1.520 57.870 56.287 0.104 0.000 0.938 149 K CB -0.361 32.188 32.500 0.082 0.000 0.718 149 K HN 0.289 nan 8.250 nan 0.000 0.442 150 K N 0.227 120.710 120.400 0.138 0.000 2.057 150 K HA -0.043 4.277 4.320 0.001 0.000 0.207 150 K C 2.367 179.092 176.600 0.209 0.000 1.049 150 K CA 1.201 57.587 56.287 0.164 0.000 0.931 150 K CB -0.168 32.413 32.500 0.135 0.000 0.714 150 K HN 0.409 nan 8.250 nan 0.000 0.440 151 R N 1.002 121.617 120.500 0.191 0.000 2.091 151 R HA -0.104 4.237 4.340 0.001 0.000 0.238 151 R C 2.158 178.689 176.300 0.384 0.000 1.136 151 R CA 1.202 57.450 56.100 0.247 0.000 0.959 151 R CB -0.333 29.960 30.300 -0.011 0.000 0.856 151 R HN 0.270 nan 8.270 nan 0.000 0.437 152 N N 1.279 120.195 118.700 0.360 0.000 2.120 152 N HA -0.216 4.524 4.740 0.001 0.000 0.188 152 N C 1.636 177.379 175.510 0.388 0.000 1.024 152 N CA 1.387 54.681 53.050 0.406 0.000 0.852 152 N CB 0.057 38.725 38.487 0.302 0.000 1.003 152 N HN 0.348 nan 8.380 nan 0.000 0.424 153 E N -0.185 120.219 120.200 0.340 0.000 2.106 153 E HA -0.106 4.245 4.350 0.001 0.000 0.192 153 E C 1.856 178.658 176.600 0.336 0.000 0.984 153 E CA 0.558 57.184 56.400 0.376 0.000 0.806 153 E CB 0.096 29.999 29.700 0.339 0.000 0.750 153 E HN 0.260 nan 8.360 nan 0.000 0.458 154 I N 1.098 121.819 120.570 0.251 0.000 2.439 154 I HA -0.202 3.968 4.170 0.001 0.000 0.251 154 I C 2.340 178.473 176.117 0.027 0.000 1.139 154 I CA 0.881 62.243 61.300 0.104 0.000 1.438 154 I CB -0.795 37.271 38.000 0.111 0.000 1.085 154 I HN 0.271 nan 8.210 nan 0.000 0.427 155 L N -0.060 121.261 121.223 0.164 0.000 2.093 155 L HA -0.208 4.132 4.340 0.001 0.000 0.208 155 L C 2.625 179.554 176.870 0.097 0.000 1.085 155 L CA 1.152 56.060 54.840 0.114 0.000 0.755 155 L CB -0.380 41.875 42.059 0.326 0.000 0.904 155 L HN 0.280 nan 8.230 nan 0.000 0.435 156 Q N -0.567 119.358 119.800 0.209 0.000 2.124 156 Q HA -0.244 4.097 4.340 0.001 0.000 0.202 156 Q C 2.232 178.331 176.000 0.163 0.000 0.977 156 Q CA 1.308 57.259 55.803 0.247 0.000 0.850 156 Q CB -0.232 28.760 28.738 0.423 0.000 0.901 156 Q HN 0.350 nan 8.270 nan 0.000 0.429 157 L N 0.581 121.777 121.223 -0.046 0.000 2.012 157 L HA -0.220 4.120 4.340 0.001 0.000 0.210 157 L C 1.953 178.629 176.870 -0.323 0.000 1.073 157 L CA 1.631 56.151 54.840 -0.534 0.000 0.748 157 L CB -0.422 41.278 42.059 -0.599 0.000 0.891 157 L HN 0.214 nan 8.230 nan 0.000 0.431 158 L N -1.391 119.687 121.223 -0.243 0.000 2.109 158 L HA -0.099 4.241 4.340 0.001 0.000 0.207 158 L C 2.536 179.307 176.870 -0.164 0.000 1.086 158 L CA 1.193 55.888 54.840 -0.242 0.000 0.760 158 L CB -1.057 40.844 42.059 -0.264 0.000 0.910 158 L HN 0.184 nan 8.230 nan 0.000 0.437 159 V N -0.532 119.319 119.914 -0.105 0.000 2.453 159 V HA -0.198 3.922 4.120 0.001 0.000 0.247 159 V C 2.333 178.408 176.094 -0.033 0.000 1.048 159 V CA 0.811 63.063 62.300 -0.080 0.000 1.049 159 V CB -0.254 31.528 31.823 -0.069 0.000 0.672 159 V HN 0.235 nan 8.190 nan 0.000 0.457 160 L N -0.262 120.976 121.223 0.025 0.000 2.395 160 L HA 0.090 4.430 4.340 0.001 0.000 0.218 160 L C 1.087 177.990 176.870 0.055 0.000 1.130 160 L CA 0.729 55.617 54.840 0.080 0.000 0.826 160 L CB -1.147 41.041 42.059 0.215 0.000 0.941 160 L HN 0.452 nan 8.230 nan 0.000 0.451 161 E N -0.307 119.886 120.200 -0.012 0.000 2.210 161 E HA -0.193 4.157 4.350 0.001 0.000 0.201 161 E C -2.027 174.597 176.600 0.041 0.000 1.339 161 E CA -0.086 56.297 56.400 -0.029 0.000 0.699 161 E CB -1.295 28.385 29.700 -0.032 0.000 1.126 161 E HN 0.359 nan 8.360 nan 0.000 0.355 162 P HA 0.012 nan 4.420 nan 0.000 0.274 162 P C 0.556 177.952 177.300 0.161 0.000 1.246 162 P CA -0.101 63.106 63.100 0.177 0.000 0.795 162 P CB 0.962 32.842 31.700 0.301 0.000 1.006 163 T N -0.458 114.146 114.554 0.083 0.000 2.976 163 T HA 0.056 4.406 4.350 0.001 0.000 0.257 163 T C 0.075 174.508 174.700 -0.444 0.000 1.051 163 T CA 1.501 63.522 62.100 -0.132 0.000 1.141 163 T CB -0.348 68.419 68.868 -0.170 0.000 0.881 163 T HN 0.399 nan 8.240 nan 0.000 0.461 164 Y N -0.096 120.198 120.300 -0.011 0.000 2.512 164 Y HA 0.660 5.210 4.550 0.000 0.000 0.348 164 Y C -0.349 175.530 175.900 -0.035 0.000 0.990 164 Y CA -1.506 56.492 58.100 -0.170 0.000 1.033 164 Y CB 1.801 40.185 38.460 -0.127 0.000 1.259 164 Y HN 0.018 nan 8.280 nan 0.000 0.461 165 A N 1.725 124.561 122.820 0.027 0.000 2.398 165 A HA 0.788 5.109 4.320 0.001 0.000 0.301 165 A C -1.878 175.780 177.584 0.123 0.000 1.041 165 A CA -0.694 51.454 52.037 0.185 0.000 0.711 165 A CB 1.154 20.283 19.000 0.215 0.000 1.240 165 A HN 0.475 nan 8.150 nan 0.000 0.420 166 V N 3.547 123.566 119.914 0.174 0.000 2.334 166 V HA 0.409 4.530 4.120 0.001 0.000 0.281 166 V C -0.559 175.629 176.094 0.155 0.000 1.016 166 V CA -0.143 62.222 62.300 0.108 0.000 0.832 166 V CB 0.952 32.809 31.823 0.056 0.000 0.999 166 V HN 0.713 nan 8.190 nan 0.000 0.439 167 L N 4.280 125.587 121.223 0.141 0.000 2.316 167 L HA 0.545 4.885 4.340 0.001 0.000 0.280 167 L C -0.519 176.426 176.870 0.125 0.000 1.006 167 L CA -0.416 54.520 54.840 0.160 0.000 0.836 167 L CB 1.706 43.867 42.059 0.170 0.000 1.221 167 L HN 0.495 nan 8.230 nan 0.000 0.418 168 D N 3.310 123.778 120.400 0.113 0.000 2.359 168 D HA 0.120 4.760 4.640 0.001 0.000 0.230 168 D C 0.294 176.659 176.300 0.109 0.000 1.118 168 D CA -0.127 53.929 54.000 0.094 0.000 0.844 168 D CB 1.271 42.111 40.800 0.067 0.000 1.059 168 D HN 0.397 nan 8.370 nan 0.000 0.493 169 E N 2.342 122.614 120.200 0.121 0.000 2.499 169 E HA 0.055 4.405 4.350 0.001 0.000 0.199 169 E C 1.261 177.948 176.600 0.146 0.000 1.016 169 E CA 0.042 56.524 56.400 0.136 0.000 0.933 169 E CB 0.379 30.169 29.700 0.150 0.000 1.050 169 E HN 0.431 nan 8.360 nan 0.000 0.462 170 T N 2.041 116.670 114.554 0.126 0.000 2.759 170 T HA -0.165 4.186 4.350 0.001 0.000 0.269 170 T C 1.358 176.134 174.700 0.127 0.000 1.042 170 T CA 1.724 63.901 62.100 0.128 0.000 1.140 170 T CB -0.145 68.769 68.868 0.078 0.000 0.864 170 T HN 0.332 nan 8.240 nan 0.000 0.455 171 D N 0.861 121.323 120.400 0.104 0.000 2.378 171 D HA 0.004 4.644 4.640 0.001 0.000 0.222 171 D C 1.685 178.050 176.300 0.109 0.000 0.980 171 D CA 0.467 54.524 54.000 0.094 0.000 0.907 171 D CB -0.432 40.414 40.800 0.077 0.000 0.899 171 D HN 0.247 nan 8.370 nan 0.000 0.527 172 S N -0.642 115.136 115.700 0.131 0.000 2.501 172 S HA 0.340 4.810 4.470 0.001 0.000 0.220 172 S C 1.521 176.210 174.600 0.147 0.000 0.997 172 S CA 0.329 58.606 58.200 0.128 0.000 0.919 172 S CB -0.011 63.268 63.200 0.131 0.000 0.778 172 S HN 0.718 nan 8.310 nan 0.000 0.523 173 G N 2.048 110.978 108.800 0.216 0.000 2.634 173 G HA2 -0.310 3.650 3.960 0.001 0.000 0.309 173 G HA3 -0.310 3.650 3.960 0.001 0.000 0.309 173 G C 0.263 175.251 174.900 0.147 0.000 1.265 173 G CA 0.499 45.773 45.100 0.290 0.000 0.998 173 G HN 0.445 nan 8.290 nan 0.000 0.551 174 L N 1.449 122.654 121.223 -0.031 0.000 2.848 174 L HA 0.260 4.600 4.340 0.001 0.000 0.240 174 L C 0.456 177.324 176.870 -0.005 0.000 1.232 174 L CA -0.135 54.646 54.840 -0.099 0.000 1.031 174 L CB 0.236 42.139 42.059 -0.261 0.000 1.338 174 L HN 0.476 nan 8.230 nan 0.000 0.509 175 D N 1.315 121.739 120.400 0.040 0.000 2.416 175 D HA 0.001 4.642 4.640 0.001 0.000 0.240 175 D C 1.384 177.714 176.300 0.051 0.000 1.250 175 D CA -0.115 53.909 54.000 0.040 0.000 0.967 175 D CB 0.688 41.518 40.800 0.050 0.000 1.059 175 D HN 0.018 nan 8.370 nan 0.000 0.512 176 I N 2.979 123.573 120.570 0.040 0.000 2.208 176 I HA -0.261 3.909 4.170 0.001 0.000 0.245 176 I C 1.556 177.653 176.117 -0.033 0.000 1.097 176 I CA 1.101 62.423 61.300 0.037 0.000 1.363 176 I CB -0.868 37.149 38.000 0.029 0.000 1.051 176 I HN 0.360 nan 8.210 nan 0.000 0.413 177 D N 1.031 121.415 120.400 -0.027 0.000 2.104 177 D HA -0.145 4.496 4.640 0.001 0.000 0.194 177 D C 2.305 178.595 176.300 -0.016 0.000 0.994 177 D CA 1.753 55.728 54.000 -0.041 0.000 0.830 177 D CB -0.039 40.744 40.800 -0.030 0.000 0.959 177 D HN 0.361 nan 8.370 nan 0.000 0.452 178 A N 0.133 122.966 122.820 0.020 0.000 1.930 178 A HA -0.094 4.226 4.320 0.001 0.000 0.217 178 A C 2.144 179.772 177.584 0.075 0.000 1.175 178 A CA 0.866 52.934 52.037 0.053 0.000 0.627 178 A CB -0.679 18.363 19.000 0.069 0.000 0.815 178 A HN 0.195 nan 8.150 nan 0.000 0.443 179 L N -0.830 120.444 121.223 0.086 0.000 2.093 179 L HA -0.161 4.179 4.340 0.001 0.000 0.208 179 L C 2.500 179.422 176.870 0.085 0.000 1.085 179 L CA 1.489 56.417 54.840 0.147 0.000 0.755 179 L CB -0.450 41.771 42.059 0.270 0.000 0.904 179 L HN 0.328 nan 8.230 nan 0.000 0.435 180 K N -0.284 120.064 120.400 -0.087 0.000 2.148 180 K HA -0.089 4.232 4.320 0.001 0.000 0.204 180 K C 2.099 178.686 176.600 -0.021 0.000 1.050 180 K CA 0.826 56.997 56.287 -0.193 0.000 0.942 180 K CB -0.074 32.221 32.500 -0.342 0.000 0.724 180 K HN 0.090 nan 8.250 nan 0.000 0.446 181 V N 0.991 120.929 119.914 0.041 0.000 2.295 181 V HA -0.222 3.898 4.120 0.001 0.000 0.246 181 V C 2.230 178.399 176.094 0.125 0.000 1.049 181 V CA 1.491 63.872 62.300 0.134 0.000 1.024 181 V CB -0.192 31.720 31.823 0.149 0.000 0.648 181 V HN 0.071 nan 8.190 nan 0.000 0.447 182 V N 0.193 120.174 119.914 0.112 0.000 2.358 182 V HA -0.230 3.890 4.120 0.001 0.000 0.246 182 V C 2.675 178.821 176.094 0.087 0.000 1.047 182 V CA 1.897 64.262 62.300 0.108 0.000 1.035 182 V CB -1.096 30.805 31.823 0.130 0.000 0.658 182 V HN 0.561 nan 8.190 nan 0.000 0.452 183 A N 0.186 123.067 122.820 0.102 0.000 1.933 183 A HA -0.271 4.049 4.320 0.001 0.000 0.218 183 A C 2.395 180.006 177.584 0.044 0.000 1.175 183 A CA 2.115 54.216 52.037 0.107 0.000 0.628 183 A CB -0.581 18.525 19.000 0.177 0.000 0.814 183 A HN 0.513 nan 8.150 nan 0.000 0.444 184 R N -0.556 119.954 120.500 0.017 0.000 2.091 184 R HA -0.114 4.226 4.340 0.001 0.000 0.238 184 R C 2.227 178.460 176.300 -0.111 0.000 1.136 184 R CA 1.758 57.835 56.100 -0.039 0.000 0.959 184 R CB -0.707 29.581 30.300 -0.020 0.000 0.856 184 R HN 0.441 nan 8.270 nan 0.000 0.437 185 G N -0.131 108.604 108.800 -0.108 0.000 2.404 185 G HA2 -0.188 3.772 3.960 0.001 0.000 0.215 185 G HA3 -0.188 3.772 3.960 0.001 0.000 0.215 185 G C 1.403 176.205 174.900 -0.164 0.000 1.174 185 G CA 0.796 45.788 45.100 -0.180 0.000 0.780 185 G HN 0.225 nan 8.290 nan 0.000 0.537 186 V N 1.603 121.483 119.914 -0.055 0.000 2.343 186 V HA -0.182 3.938 4.120 0.001 0.000 0.247 186 V C 2.624 178.704 176.094 -0.024 0.000 1.051 186 V CA 1.792 64.097 62.300 0.007 0.000 1.036 186 V CB -0.440 31.457 31.823 0.123 0.000 0.654 186 V HN 0.317 nan 8.190 nan 0.000 0.451 187 N N 0.504 119.191 118.700 -0.022 0.000 2.244 187 N HA -0.081 4.660 4.740 0.001 0.000 0.183 187 N C 1.835 177.289 175.510 -0.093 0.000 1.016 187 N CA 1.518 54.553 53.050 -0.025 0.000 0.866 187 N CB -0.314 38.171 38.487 -0.004 0.000 0.980 187 N HN 0.503 nan 8.380 nan 0.000 0.430 188 A N 0.541 123.268 122.820 -0.156 0.000 2.014 188 A HA -0.000 4.320 4.320 0.001 0.000 0.218 188 A C 2.044 179.464 177.584 -0.272 0.000 1.163 188 A CA 0.901 52.816 52.037 -0.204 0.000 0.652 188 A CB -0.126 18.725 19.000 -0.248 0.000 0.808 188 A HN 0.097 nan 8.150 nan 0.000 0.449 189 M N -0.274 119.089 119.600 -0.396 0.000 2.514 189 M HA 0.114 4.594 4.480 0.001 0.000 0.258 189 M C 0.492 176.498 176.300 -0.490 0.000 1.119 189 M CA 0.295 55.184 55.300 -0.686 0.000 1.111 189 M CB -0.707 31.003 32.600 -1.483 0.000 1.390 189 M HN 0.261 nan 8.290 nan 0.000 0.475 190 R N 1.116 121.514 120.500 -0.171 0.000 2.537 190 R HA 0.240 4.581 4.340 0.001 0.000 0.281 190 R C 0.464 176.772 176.300 0.015 0.000 0.988 190 R CA 0.665 56.794 56.100 0.048 0.000 1.077 190 R CB -0.071 30.259 30.300 0.050 0.000 0.932 190 R HN 0.367 nan 8.270 nan 0.000 0.409 191 G N 2.748 111.599 108.800 0.084 0.000 2.328 191 G HA2 0.102 4.062 3.960 0.001 0.000 0.295 191 G HA3 0.102 4.062 3.960 0.001 0.000 0.295 191 G C -2.549 172.384 174.900 0.054 0.000 1.413 191 G CA -0.875 44.248 45.100 0.037 0.000 0.817 191 G HN 0.332 nan 8.290 nan 0.000 0.546 192 P HA -0.017 nan 4.420 nan 0.000 0.225 192 P C 0.438 177.736 177.300 -0.003 0.000 1.148 192 P CA 0.762 63.870 63.100 0.013 0.000 0.779 192 P CB 0.239 31.943 31.700 0.005 0.000 0.780 193 N N -1.040 117.663 118.700 0.004 0.000 2.238 193 N HA 0.132 4.872 4.740 0.001 0.000 0.222 193 N C -0.523 174.981 175.510 -0.012 0.000 1.133 193 N CA -0.085 52.951 53.050 -0.023 0.000 0.854 193 N CB 0.280 38.757 38.487 -0.018 0.000 1.041 193 N HN 0.192 nan 8.380 nan 0.000 0.510 194 F N 0.338 120.168 119.950 -0.199 0.000 2.581 194 F HA 0.660 5.187 4.527 0.000 0.000 0.311 194 F C -0.579 175.087 175.800 -0.224 0.000 1.113 194 F CA -0.786 57.066 58.000 -0.247 0.000 0.935 194 F CB 1.747 40.651 39.000 -0.160 0.000 1.232 194 F HN -0.117 nan 8.300 nan 0.000 0.445 195 G N 2.723 110.924 108.800 -0.998 0.000 2.524 195 G HA2 0.817 4.778 3.960 0.001 0.000 0.310 195 G HA3 0.817 4.778 3.960 0.001 0.000 0.310 195 G C -2.103 172.295 174.900 -0.836 0.000 1.279 195 G CA -0.573 44.148 45.100 -0.631 0.000 0.974 195 G HN 1.081 nan 8.290 nan 0.000 0.484 196 A N 0.397 122.932 122.820 -0.474 0.000 2.539 196 A HA 0.797 5.117 4.320 0.001 0.000 0.296 196 A C -1.831 175.707 177.584 -0.077 0.000 1.073 196 A CA -0.633 51.231 52.037 -0.289 0.000 0.700 196 A CB 2.147 21.041 19.000 -0.177 0.000 1.296 196 A HN 1.403 nan 8.150 nan 0.000 0.405 197 L N 1.931 123.145 121.223 -0.014 0.000 2.372 197 L HA 0.672 5.012 4.340 0.001 0.000 0.274 197 L C -1.323 175.591 176.870 0.072 0.000 0.988 197 L CA -0.335 54.527 54.840 0.036 0.000 0.833 197 L CB 1.806 43.856 42.059 -0.016 0.000 1.236 197 L HN 0.434 nan 8.230 nan 0.000 0.410 198 V N 6.724 126.701 119.914 0.105 0.000 2.350 198 V HA 0.440 4.560 4.120 0.001 0.000 0.276 198 V C 0.289 176.446 176.094 0.104 0.000 1.028 198 V CA -0.358 62.009 62.300 0.111 0.000 0.860 198 V CB 1.262 33.158 31.823 0.123 0.000 0.990 198 V HN 0.590 nan 8.190 nan 0.000 0.453 199 I N 4.573 125.198 120.570 0.093 0.000 2.353 199 I HA 0.584 4.755 4.170 0.001 0.000 0.293 199 I C 0.252 176.429 176.117 0.100 0.000 0.992 199 I CA 0.252 61.600 61.300 0.081 0.000 1.268 199 I CB 1.742 39.774 38.000 0.053 0.000 1.387 199 I HN 0.660 nan 8.210 nan 0.000 0.478 200 T N 3.307 117.926 114.554 0.108 0.000 2.840 200 T HA 0.200 4.550 4.350 0.001 0.000 0.317 200 T C 0.173 174.957 174.700 0.140 0.000 1.401 200 T CA -0.447 61.734 62.100 0.134 0.000 1.028 200 T CB 1.389 70.344 68.868 0.144 0.000 1.317 200 T HN 0.714 nan 8.240 nan 0.000 0.495 201 H N 1.741 120.827 119.070 0.027 0.000 2.388 201 H HA 0.254 4.810 4.556 0.001 0.000 0.304 201 H C -0.389 174.928 175.328 -0.018 0.000 1.049 201 H CA 0.381 56.397 56.048 -0.053 0.000 1.371 201 H CB 0.211 29.810 29.762 -0.273 0.000 1.436 201 H HN 0.563 nan 8.280 nan 0.000 0.544 202 Y N 1.510 121.869 120.300 0.099 0.000 2.301 202 Y HA 0.034 4.585 4.550 0.000 0.000 0.325 202 Y C 1.805 177.705 175.900 -0.000 0.000 1.203 202 Y CA -0.295 57.817 58.100 0.019 0.000 1.255 202 Y CB 1.213 39.724 38.460 0.085 0.000 1.232 202 Y HN 0.166 nan 8.280 nan 0.000 0.501 203 Q N 2.108 121.987 119.800 0.131 0.000 2.297 203 Q HA -0.153 4.187 4.340 0.001 0.000 0.204 203 Q C 1.910 177.912 176.000 0.002 0.000 0.962 203 Q CA 0.744 56.568 55.803 0.033 0.000 0.879 203 Q CB 0.033 28.754 28.738 -0.028 0.000 0.947 203 Q HN 0.762 nan 8.270 nan 0.000 0.462 204 R N 1.245 121.760 120.500 0.025 0.000 2.162 204 R HA -0.190 4.150 4.340 0.001 0.000 0.245 204 R C 2.204 178.379 176.300 -0.207 0.000 1.129 204 R CA 2.087 58.140 56.100 -0.078 0.000 0.940 204 R CB -1.170 29.125 30.300 -0.008 0.000 0.875 204 R HN 0.467 nan 8.270 nan 0.000 0.437 205 I N 0.084 120.639 120.570 -0.024 0.000 2.530 205 I HA -0.227 3.944 4.170 0.001 0.000 0.257 205 I C 1.203 177.265 176.117 -0.090 0.000 1.179 205 I CA 1.162 62.477 61.300 0.026 0.000 1.440 205 I CB 0.069 38.170 38.000 0.169 0.000 1.087 205 I HN 0.230 nan 8.210 nan 0.000 0.440 206 L N 0.469 121.631 121.223 -0.101 0.000 2.622 206 L HA -0.077 4.263 4.340 0.001 0.000 0.233 206 L C 1.645 178.424 176.870 -0.152 0.000 1.156 206 L CA 0.252 55.046 54.840 -0.077 0.000 0.866 206 L CB -0.778 41.259 42.059 -0.036 0.000 0.980 206 L HN 0.304 nan 8.230 nan 0.000 0.448 207 N N -0.648 117.843 118.700 -0.348 0.000 2.446 207 N HA -0.062 4.678 4.740 0.001 0.000 0.179 207 N C 1.437 176.768 175.510 -0.297 0.000 1.054 207 N CA 0.997 53.828 53.050 -0.364 0.000 0.905 207 N CB 0.199 38.385 38.487 -0.502 0.000 0.973 207 N HN 0.482 nan 8.380 nan 0.000 0.448 208 Y N -0.060 120.257 120.300 0.029 0.000 2.524 208 Y HA 0.373 4.924 4.550 0.001 0.000 0.270 208 Y C 0.765 176.685 175.900 0.033 0.000 1.094 208 Y CA -0.125 57.993 58.100 0.029 0.000 1.276 208 Y CB 0.856 39.336 38.460 0.034 0.000 1.130 208 Y HN -0.175 nan 8.280 nan 0.000 0.536 209 I N 1.973 122.621 120.570 0.129 0.000 2.428 209 I HA 0.152 4.322 4.170 0.001 0.000 0.279 209 I C -0.582 175.570 176.117 0.059 0.000 1.040 209 I CA -0.639 60.724 61.300 0.104 0.000 1.171 209 I CB 1.263 39.334 38.000 0.119 0.000 1.312 209 I HN 0.072 nan 8.210 nan 0.000 0.470 210 Q N 8.774 128.602 119.800 0.048 0.000 2.281 210 Q HA 0.267 4.607 4.340 0.001 0.000 0.267 210 Q C -2.247 173.776 176.000 0.038 0.000 1.053 210 Q CA -1.309 54.509 55.803 0.026 0.000 0.905 210 Q CB 0.921 29.670 28.738 0.020 0.000 1.195 210 Q HN 0.313 nan 8.270 nan 0.000 0.398 211 P HA 0.109 nan 4.420 nan 0.000 0.286 211 P C -0.725 176.572 177.300 -0.006 0.000 1.261 211 P CA -0.297 62.824 63.100 0.035 0.000 0.821 211 P CB 1.285 32.999 31.700 0.024 0.000 1.013 212 D N 0.824 121.229 120.400 0.008 0.000 2.234 212 D HA -0.023 4.618 4.640 0.001 0.000 0.205 212 D C 0.649 176.824 176.300 -0.208 0.000 0.962 212 D CA 1.529 55.505 54.000 -0.041 0.000 0.855 212 D CB 0.665 41.504 40.800 0.065 0.000 0.951 212 D HN 0.420 nan 8.370 nan 0.000 0.500 213 K N 0.096 120.255 120.400 -0.402 0.000 2.546 213 K HA 0.370 4.690 4.320 0.001 0.000 0.264 213 K C -1.889 174.461 176.600 -0.416 0.000 0.937 213 K CA -0.516 55.436 56.287 -0.557 0.000 0.833 213 K CB 2.615 34.515 32.500 -1.001 0.000 1.378 213 K HN -0.323 nan 8.250 nan 0.000 0.432 214 V N 4.070 123.780 119.914 -0.341 0.000 2.448 214 V HA 0.427 4.547 4.120 0.001 0.000 0.295 214 V C -0.744 175.182 176.094 -0.279 0.000 1.025 214 V CA -0.744 61.447 62.300 -0.182 0.000 0.859 214 V CB 1.480 33.252 31.823 -0.085 0.000 0.988 214 V HN 0.737 nan 8.190 nan 0.000 0.431 215 H N 3.119 122.188 119.070 -0.002 0.000 2.469 215 H HA 0.644 5.200 4.556 0.001 0.000 0.342 215 H C -1.055 174.286 175.328 0.023 0.000 1.115 215 H CA -0.558 55.494 56.048 0.007 0.000 1.204 215 H CB 2.496 32.271 29.762 0.021 0.000 1.492 215 H HN 0.390 nan 8.280 nan 0.000 0.499 216 V N 4.298 124.285 119.914 0.122 0.000 2.448 216 V HA 0.230 4.350 4.120 0.001 0.000 0.295 216 V C 0.106 176.240 176.094 0.066 0.000 1.025 216 V CA -0.680 61.686 62.300 0.109 0.000 0.859 216 V CB 2.015 33.903 31.823 0.109 0.000 0.988 216 V HN 0.691 nan 8.190 nan 0.000 0.431 217 M N 6.360 125.985 119.600 0.041 0.000 2.205 217 M HA 0.700 5.180 4.480 0.001 0.000 0.344 217 M C -1.150 175.123 176.300 -0.045 0.000 1.085 217 M CA -0.112 55.178 55.300 -0.016 0.000 1.001 217 M CB 1.109 33.685 32.600 -0.040 0.000 1.626 217 M HN 0.659 nan 8.290 nan 0.000 0.442 218 M N 3.604 123.174 119.600 -0.051 0.000 2.446 218 M HA 0.319 4.799 4.480 0.001 0.000 0.294 218 M C -0.698 175.563 176.300 -0.065 0.000 1.158 218 M CA -0.614 54.650 55.300 -0.061 0.000 0.899 218 M CB 2.152 34.728 32.600 -0.040 0.000 1.687 218 M HN 0.678 nan 8.290 nan 0.000 0.455 219 D N 2.060 122.422 120.400 -0.063 0.000 2.701 219 D HA -0.171 4.469 4.640 0.001 0.000 0.235 219 D C 0.935 177.186 176.300 -0.081 0.000 1.155 219 D CA 1.896 55.862 54.000 -0.057 0.000 0.649 219 D CB -1.062 39.713 40.800 -0.041 0.000 1.050 219 D HN 1.228 nan 8.370 nan 0.000 0.425 220 G N 0.107 108.848 108.800 -0.097 0.000 2.155 220 G HA2 -0.363 3.597 3.960 0.001 0.000 0.257 220 G HA3 -0.363 3.597 3.960 0.001 0.000 0.257 220 G C 0.332 175.114 174.900 -0.196 0.000 0.983 220 G CA 1.078 46.094 45.100 -0.140 0.000 0.676 220 G HN 0.862 nan 8.290 nan 0.000 0.528 221 R N -2.077 118.330 120.500 -0.156 0.000 2.764 221 R HA 0.701 5.042 4.340 0.001 0.000 0.270 221 R C -0.897 175.346 176.300 -0.095 0.000 1.014 221 R CA -1.027 54.975 56.100 -0.164 0.000 0.904 221 R CB 1.253 31.442 30.300 -0.185 0.000 1.236 221 R HN 0.235 nan 8.270 nan 0.000 0.466 222 V N 2.632 122.502 119.914 -0.074 0.000 2.427 222 V HA 0.071 4.191 4.120 0.001 0.000 0.268 222 V C 1.185 177.268 176.094 -0.018 0.000 1.046 222 V CA -0.081 62.208 62.300 -0.019 0.000 0.970 222 V CB 1.176 33.014 31.823 0.025 0.000 1.001 222 V HN 0.711 nan 8.190 nan 0.000 0.476 223 V N 2.054 121.958 119.914 -0.017 0.000 3.660 223 V HA 0.764 4.884 4.120 0.001 0.000 0.276 223 V C 0.585 176.660 176.094 -0.032 0.000 1.317 223 V CA 0.664 62.946 62.300 -0.029 0.000 1.097 223 V CB -0.039 31.759 31.823 -0.041 0.000 0.863 223 V HN 0.905 nan 8.190 nan 0.000 0.438 224 A N 0.350 123.161 122.820 -0.016 0.000 2.605 224 A HA 0.787 5.107 4.320 0.001 0.000 0.294 224 A C -0.337 177.231 177.584 -0.027 0.000 1.062 224 A CA 0.203 52.222 52.037 -0.030 0.000 0.682 224 A CB 1.365 20.334 19.000 -0.051 0.000 1.278 224 A HN 0.884 nan 8.150 nan 0.000 0.410 225 T N -1.230 113.288 114.554 -0.061 0.000 2.883 225 T HA 0.960 5.311 4.350 0.001 0.000 0.301 225 T C -0.020 174.606 174.700 -0.123 0.000 1.158 225 T CA -0.013 62.005 62.100 -0.136 0.000 1.007 225 T CB 1.647 70.406 68.868 -0.182 0.000 1.186 225 T HN 2.486 nan 8.240 nan 0.000 0.499 226 G N -0.422 108.278 108.800 -0.167 0.000 2.427 226 G HA2 0.656 4.616 3.960 0.001 0.000 0.306 226 G HA3 0.656 4.616 3.960 0.001 0.000 0.306 226 G C -0.220 174.595 174.900 -0.141 0.000 1.280 226 G CA -0.236 44.794 45.100 -0.118 0.000 0.837 226 G HN 1.046 nan 8.290 nan 0.000 0.482 227 G N -0.859 107.884 108.800 -0.095 0.000 2.510 227 G HA2 0.548 4.509 3.960 0.001 0.000 0.280 227 G HA3 0.548 4.509 3.960 0.001 0.000 0.280 227 G C -1.229 173.627 174.900 -0.074 0.000 1.386 227 G CA -0.544 44.500 45.100 -0.093 0.000 1.047 227 G HN 0.389 nan 8.290 nan 0.000 0.527 228 P HA -0.105 nan 4.420 nan 0.000 0.219 228 P C 1.810 179.083 177.300 -0.045 0.000 1.146 228 P CA 1.453 64.523 63.100 -0.049 0.000 0.808 228 P CB 0.121 31.797 31.700 -0.041 0.000 0.779 229 E N 0.030 120.206 120.200 -0.041 0.000 2.160 229 E HA -0.195 4.155 4.350 0.001 0.000 0.195 229 E C 1.866 178.451 176.600 -0.026 0.000 0.991 229 E CA 1.104 57.481 56.400 -0.037 0.000 0.810 229 E CB -1.311 28.371 29.700 -0.030 0.000 0.742 229 E HN 0.211 nan 8.360 nan 0.000 0.466 230 L N 1.485 122.701 121.223 -0.012 0.000 2.056 230 L HA 0.019 4.359 4.340 0.001 0.000 0.207 230 L C 2.503 179.381 176.870 0.014 0.000 1.078 230 L CA 2.121 56.977 54.840 0.027 0.000 0.749 230 L CB -0.847 41.220 42.059 0.013 0.000 0.901 230 L HN 0.156 nan 8.230 nan 0.000 0.433 231 A N -0.585 122.223 122.820 -0.021 0.000 1.930 231 A HA -0.127 4.194 4.320 0.001 0.000 0.217 231 A C 2.240 179.784 177.584 -0.067 0.000 1.175 231 A CA 1.797 53.811 52.037 -0.038 0.000 0.627 231 A CB -0.810 18.170 19.000 -0.033 0.000 0.815 231 A HN 0.504 nan 8.150 nan 0.000 0.443 232 L N -0.964 120.217 121.223 -0.069 0.000 2.017 232 L HA -0.201 4.139 4.340 0.001 0.000 0.208 232 L C 2.634 179.423 176.870 -0.134 0.000 1.073 232 L CA 1.914 56.699 54.840 -0.093 0.000 0.745 232 L CB -0.474 41.535 42.059 -0.084 0.000 0.894 232 L HN 0.541 nan 8.230 nan 0.000 0.432 233 E N 0.354 120.467 120.200 -0.144 0.000 2.106 233 E HA -0.205 4.145 4.350 0.001 0.000 0.192 233 E C 2.387 178.786 176.600 -0.334 0.000 0.984 233 E CA 0.768 56.994 56.400 -0.291 0.000 0.806 233 E CB 0.015 29.532 29.700 -0.306 0.000 0.750 233 E HN 0.402 nan 8.360 nan 0.000 0.458 234 L N 0.629 121.781 121.223 -0.117 0.000 2.083 234 L HA -0.191 4.149 4.340 0.001 0.000 0.209 234 L C 2.526 179.255 176.870 -0.234 0.000 1.083 234 L CA 1.286 56.058 54.840 -0.112 0.000 0.752 234 L CB -0.175 41.769 42.059 -0.191 0.000 0.899 234 L HN 0.177 nan 8.230 nan 0.000 0.433 235 E N 0.044 120.129 120.200 -0.191 0.000 2.106 235 E HA -0.177 4.173 4.350 0.001 0.000 0.192 235 E C 2.052 178.572 176.600 -0.133 0.000 0.984 235 E CA 1.428 57.741 56.400 -0.144 0.000 0.806 235 E CB -0.057 29.588 29.700 -0.092 0.000 0.750 235 E HN 0.404 nan 8.360 nan 0.000 0.458 236 A N 0.408 123.124 122.820 -0.174 0.000 1.898 236 A HA -0.134 4.187 4.320 0.001 0.000 0.216 236 A C 1.981 179.446 177.584 -0.198 0.000 1.181 236 A CA 1.734 53.664 52.037 -0.179 0.000 0.620 236 A CB -0.219 18.652 19.000 -0.215 0.000 0.819 236 A HN 0.168 nan 8.150 nan 0.000 0.442 237 K N -1.901 118.325 120.400 -0.290 0.000 2.308 237 K HA 0.368 4.688 4.320 0.001 0.000 0.197 237 K C 0.671 177.243 176.600 -0.047 0.000 1.049 237 K CA 0.474 56.605 56.287 -0.260 0.000 0.991 237 K CB 0.302 32.406 32.500 -0.660 0.000 0.836 237 K HN 0.675 nan 8.250 nan 0.000 0.500 238 G N 0.185 108.960 108.800 -0.041 0.000 2.662 238 G HA2 -0.252 3.709 3.960 0.001 0.000 0.686 238 G HA3 -0.252 3.709 3.960 0.001 0.000 0.686 238 G C -0.153 174.798 174.900 0.084 0.000 1.271 238 G CA -0.678 44.429 45.100 0.012 0.000 0.816 238 G HN 0.119 nan 8.290 nan 0.000 0.608 239 Y N 0.282 120.660 120.300 0.129 0.000 2.293 239 Y HA -0.066 4.484 4.550 0.001 0.000 0.291 239 Y C 2.901 178.854 175.900 0.089 0.000 1.137 239 Y CA 1.804 59.966 58.100 0.104 0.000 1.202 239 Y CB 0.109 38.604 38.460 0.058 0.000 0.990 239 Y HN 0.589 nan 8.280 nan 0.000 0.537 240 E N -0.642 119.704 120.200 0.243 0.000 2.110 240 E HA -0.258 4.093 4.350 0.001 0.000 0.193 240 E C 1.809 178.488 176.600 0.132 0.000 0.988 240 E CA 1.265 57.758 56.400 0.154 0.000 0.804 240 E CB -0.784 28.997 29.700 0.136 0.000 0.745 240 E HN 0.712 nan 8.360 nan 0.000 0.458 241 W N 1.598 122.913 121.300 0.025 0.000 2.335 241 W HA -0.210 4.451 4.660 0.000 0.000 0.311 241 W C 2.046 178.569 176.519 0.005 0.000 1.213 241 W CA 1.316 58.663 57.345 0.003 0.000 1.274 241 W CB -0.600 28.847 29.460 -0.022 0.000 1.148 241 W HN 0.122 nan 8.180 nan 0.000 0.498 242 L N 2.074 123.000 121.223 -0.495 0.000 2.093 242 L HA -0.126 4.214 4.340 0.001 0.000 0.208 242 L C 2.668 179.283 176.870 -0.426 0.000 1.085 242 L CA 2.522 56.866 54.840 -0.826 0.000 0.755 242 L CB -1.216 40.606 42.059 -0.394 0.000 0.904 242 L HN 0.144 nan 8.230 nan 0.000 0.435 243 K N -0.382 119.908 120.400 -0.184 0.000 2.074 243 K HA -0.245 4.075 4.320 0.001 0.000 0.209 243 K C 1.990 178.503 176.600 -0.145 0.000 1.048 243 K CA 2.016 58.236 56.287 -0.110 0.000 0.926 243 K CB -0.049 32.434 32.500 -0.030 0.000 0.713 243 K HN 0.549 nan 8.250 nan 0.000 0.444 244 E N 0.302 120.398 120.200 -0.174 0.000 2.046 244 E HA -0.009 4.341 4.350 0.001 0.000 0.190 244 E C 1.161 177.641 176.600 -0.200 0.000 0.982 244 E CA 1.871 58.184 56.400 -0.144 0.000 0.800 244 E CB -0.314 29.332 29.700 -0.090 0.000 0.756 244 E HN 0.583 nan 8.360 nan 0.000 0.449 245 K N 0.000 120.180 120.400 -0.367 0.000 2.780 245 K HA 0.000 4.320 4.320 0.001 0.000 0.191 245 K CA 0.000 56.077 56.287 -0.350 0.000 0.838 245 K CB 0.000 32.402 32.500 -0.164 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543