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 3fzj_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLKLQTLQAL ICIEEVGSLR AAAQLLHLSQ PALSAAIQQL EDELKAPLLV DATA SEQUENCE RTKRGVSLTS FGQAFMKHAR LIVTESRRAQ EEIGQLRGRW EGHITFAASP DATA SEQUENCE AIALAALPLA LASFAREFPD VTVNVRDGMY PAVSPQLRDG TLDFALTAAH DATA SEQUENCE KHDIDTDLEA QPLYVSDVVI VGQRQHPMAN ATRLAELQEC RWAFSSAPRG DATA SEQUENCE PGAIIRNAFA RYGLPEPKLG LVCESFLALP GVVAHSDLLT TMPRTLYERN DATA SEQUENCE AFKDQLCSIP LQDALPNPTI YVLRRHDLPV TPAAAGLIRW IQHHAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.024 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 L N 3.444 124.695 121.223 0.047 0.000 2.483 2 L HA 0.243 4.583 4.340 -0.001 0.000 0.276 2 L C -0.009 176.894 176.870 0.056 0.000 1.213 2 L CA 0.342 55.227 54.840 0.075 0.000 0.843 2 L CB 0.266 42.403 42.059 0.131 0.000 1.107 2 L HN 0.604 nan 8.230 nan 0.000 0.487 3 K N 2.010 122.445 120.400 0.059 0.000 2.358 3 K HA 0.194 4.514 4.320 -0.001 0.000 0.260 3 K C 0.577 177.209 176.600 0.054 0.000 0.956 3 K CA -0.739 55.575 56.287 0.045 0.000 0.834 3 K CB 1.583 34.102 32.500 0.031 0.000 1.102 3 K HN 0.425 nan 8.250 nan 0.000 0.431 4 L N 4.402 125.650 121.223 0.042 0.000 2.042 4 L HA -0.216 4.123 4.340 -0.001 0.000 0.210 4 L C 2.328 179.221 176.870 0.038 0.000 1.076 4 L CA 2.000 56.863 54.840 0.039 0.000 0.749 4 L CB -0.411 41.663 42.059 0.025 0.000 0.893 4 L HN 0.892 nan 8.230 nan 0.000 0.432 5 Q N -1.385 118.435 119.800 0.032 0.000 2.135 5 Q HA -0.219 4.120 4.340 -0.001 0.000 0.204 5 Q C 1.825 177.848 176.000 0.037 0.000 0.981 5 Q CA 2.338 58.158 55.803 0.029 0.000 0.856 5 Q CB -0.101 28.651 28.738 0.023 0.000 0.902 5 Q HN 0.618 nan 8.270 nan 0.000 0.425 6 T N 1.420 116.002 114.554 0.046 0.000 2.821 6 T HA -0.068 4.282 4.350 -0.001 0.000 0.267 6 T C 1.826 176.577 174.700 0.085 0.000 1.046 6 T CA 0.944 63.078 62.100 0.056 0.000 1.139 6 T CB -0.113 68.785 68.868 0.050 0.000 0.871 6 T HN 0.250 nan 8.240 nan 0.000 0.454 7 L N 0.805 122.090 121.223 0.103 0.000 2.012 7 L HA -0.178 4.162 4.340 -0.001 0.000 0.210 7 L C 2.895 179.811 176.870 0.078 0.000 1.073 7 L CA 1.543 56.459 54.840 0.126 0.000 0.748 7 L CB -0.716 41.400 42.059 0.095 0.000 0.891 7 L HN 0.326 nan 8.230 nan 0.000 0.431 8 Q N -0.202 119.628 119.800 0.049 0.000 2.124 8 Q HA -0.192 4.148 4.340 -0.001 0.000 0.202 8 Q C 2.434 178.454 176.000 0.034 0.000 0.977 8 Q CA 1.617 57.438 55.803 0.030 0.000 0.850 8 Q CB -0.277 28.472 28.738 0.019 0.000 0.901 8 Q HN 0.563 nan 8.270 nan 0.000 0.429 9 A N 0.739 123.583 122.820 0.040 0.000 1.902 9 A HA -0.173 4.147 4.320 -0.001 0.000 0.217 9 A C 2.027 179.638 177.584 0.044 0.000 1.181 9 A CA 1.104 53.163 52.037 0.036 0.000 0.623 9 A CB -0.550 18.470 19.000 0.033 0.000 0.818 9 A HN 0.336 nan 8.150 nan 0.000 0.443 10 L N -0.074 121.189 121.223 0.066 0.000 2.056 10 L HA -0.082 4.258 4.340 -0.001 0.000 0.207 10 L C 2.217 179.129 176.870 0.069 0.000 1.078 10 L CA 1.619 56.508 54.840 0.082 0.000 0.749 10 L CB -0.448 41.696 42.059 0.142 0.000 0.901 10 L HN 0.433 nan 8.230 nan 0.000 0.433 11 I N -1.566 119.039 120.570 0.059 0.000 2.163 11 I HA -0.392 3.778 4.170 -0.001 0.000 0.243 11 I C 2.769 178.900 176.117 0.024 0.000 1.085 11 I CA 1.509 62.830 61.300 0.035 0.000 1.347 11 I CB -0.575 37.435 38.000 0.018 0.000 1.044 11 I HN 0.477 nan 8.210 nan 0.000 0.408 12 C N 1.183 120.496 119.300 0.022 0.000 2.413 12 C HA -0.166 4.294 4.460 -0.001 0.000 0.276 12 C C 2.767 177.768 174.990 0.018 0.000 1.248 12 C CA 0.829 59.856 59.018 0.016 0.000 1.742 12 C CB -0.908 26.840 27.740 0.014 0.000 2.017 12 C HN 0.408 nan 8.230 nan 0.000 0.481 13 I N 0.850 121.435 120.570 0.025 0.000 2.163 13 I HA -0.202 3.967 4.170 -0.001 0.000 0.243 13 I C 2.587 178.718 176.117 0.023 0.000 1.085 13 I CA 2.266 63.581 61.300 0.024 0.000 1.347 13 I CB -0.666 37.352 38.000 0.030 0.000 1.044 13 I HN 0.441 nan 8.210 nan 0.000 0.408 14 E N 1.388 121.605 120.200 0.029 0.000 2.085 14 E HA -0.250 4.100 4.350 -0.001 0.000 0.194 14 E C 1.983 178.592 176.600 0.015 0.000 0.994 14 E CA 1.542 57.956 56.400 0.025 0.000 0.801 14 E CB -0.140 29.579 29.700 0.032 0.000 0.743 14 E HN 0.353 nan 8.360 nan 0.000 0.453 15 E N -0.164 120.043 120.200 0.012 0.000 2.085 15 E HA -0.140 4.209 4.350 -0.001 0.000 0.194 15 E C 2.159 178.762 176.600 0.005 0.000 0.994 15 E CA 1.950 58.353 56.400 0.005 0.000 0.801 15 E CB -0.112 29.590 29.700 0.003 0.000 0.743 15 E HN 0.491 nan 8.360 nan 0.000 0.453 16 V N -4.094 115.824 119.914 0.008 0.000 3.621 16 V HA 0.449 4.568 4.120 -0.001 0.000 0.263 16 V C 1.441 177.539 176.094 0.007 0.000 1.272 16 V CA 0.770 63.074 62.300 0.007 0.000 1.080 16 V CB 0.351 32.178 31.823 0.007 0.000 0.816 16 V HN 0.246 nan 8.190 nan 0.000 0.451 17 G N -0.257 108.549 108.800 0.010 0.000 2.162 17 G HA2 0.002 3.962 3.960 -0.001 0.000 0.260 17 G HA3 0.002 3.962 3.960 -0.001 0.000 0.260 17 G C 0.227 175.133 174.900 0.009 0.000 0.976 17 G CA 0.783 45.888 45.100 0.009 0.000 0.655 17 G HN 1.643 nan 8.290 nan 0.000 0.533 18 S N -2.212 113.494 115.700 0.010 0.000 2.546 18 S HA 0.984 5.453 4.470 -0.001 0.000 0.274 18 S C 1.395 176.001 174.600 0.010 0.000 1.121 18 S CA 0.120 58.325 58.200 0.009 0.000 0.887 18 S CB 0.984 64.189 63.200 0.007 0.000 1.094 18 S HN 1.755 nan 8.310 nan 0.000 0.474 19 L N 1.446 122.676 121.223 0.010 0.000 2.027 19 L HA 0.245 4.585 4.340 -0.001 0.000 0.206 19 L C 2.942 179.818 176.870 0.009 0.000 1.074 19 L CA 2.850 57.696 54.840 0.010 0.000 0.745 19 L CB -2.438 39.626 42.059 0.009 0.000 0.898 19 L HN 1.260 nan 8.230 nan 0.000 0.433 20 R N -0.211 120.294 120.500 0.008 0.000 2.091 20 R HA 0.079 4.419 4.340 -0.001 0.000 0.238 20 R C 2.639 178.943 176.300 0.007 0.000 1.136 20 R CA 2.681 58.785 56.100 0.007 0.000 0.959 20 R CB -1.702 nan 30.300 nan 0.000 0.856 20 R HN 1.261 nan 8.270 nan 0.000 0.437 21 A N 0.514 123.338 122.820 0.007 0.000 1.930 21 A HA 0.300 4.620 4.320 -0.001 0.000 0.217 21 A C 2.805 180.394 177.584 0.008 0.000 1.175 21 A CA 1.805 53.846 52.037 0.007 0.000 0.627 21 A CB -0.731 18.273 19.000 0.007 0.000 0.815 21 A HN 0.927 nan 8.150 nan 0.000 0.443 22 A N -0.045 122.781 122.820 0.010 0.000 1.873 22 A HA 0.221 4.540 4.320 -0.001 0.000 0.215 22 A C 2.523 180.113 177.584 0.011 0.000 1.186 22 A CA 1.914 53.957 52.037 0.011 0.000 0.616 22 A CB -1.126 17.882 19.000 0.014 0.000 0.823 22 A HN 1.070 nan 8.150 nan 0.000 0.442 23 A N -1.176 121.650 122.820 0.010 0.000 1.917 23 A HA -0.121 4.198 4.320 -0.001 0.000 0.219 23 A C 2.430 180.019 177.584 0.009 0.000 1.182 23 A CA 3.045 55.087 52.037 0.009 0.000 0.633 23 A CB -1.262 17.743 19.000 0.008 0.000 0.819 23 A HN 0.888 nan 8.150 nan 0.000 0.448 24 Q N -1.418 118.387 119.800 0.008 0.000 2.061 24 Q HA 0.040 4.379 4.340 -0.001 0.000 0.204 24 Q C 2.609 178.614 176.000 0.008 0.000 0.984 24 Q CA 3.090 58.898 55.803 0.008 0.000 0.846 24 Q CB -1.832 nan 28.738 nan 0.000 0.902 24 Q HN 1.479 nan 8.270 nan 0.000 0.421 25 L N -0.263 120.965 121.223 0.009 0.000 2.083 25 L HA 0.398 4.738 4.340 -0.001 0.000 0.209 25 L C 3.034 179.910 176.870 0.010 0.000 1.083 25 L CA 2.516 57.361 54.840 0.009 0.000 0.752 25 L CB -1.788 nan 42.059 nan 0.000 0.899 25 L HN 1.099 nan 8.230 nan 0.000 0.433 26 L N -2.006 119.223 121.223 0.010 0.000 2.612 26 L HA 0.447 4.787 4.340 -0.001 0.000 0.230 26 L C 1.864 178.740 176.870 0.011 0.000 1.140 26 L CA 1.584 56.430 54.840 0.011 0.000 0.896 26 L CB -2.608 nan 42.059 nan 0.000 1.065 26 L HN 2.240 nan 8.230 nan 0.000 0.447 27 H N -3.061 116.015 119.070 0.010 0.000 2.677 27 H HA 0.358 4.914 4.556 -0.001 0.000 0.321 27 H C 0.072 175.405 175.328 0.009 0.000 1.171 27 H CA 0.694 56.748 56.048 0.009 0.000 1.139 27 H CB -2.752 nan 29.762 nan 0.000 1.515 27 H HN 2.563 nan 8.280 nan 0.000 0.423 28 L N 0.171 121.399 121.223 0.009 0.000 2.393 28 L HA 0.957 5.296 4.340 -0.001 0.000 0.260 28 L C 0.867 177.742 176.870 0.007 0.000 1.002 28 L CA -0.089 54.756 54.840 0.008 0.000 0.818 28 L CB 1.134 nan 42.059 nan 0.000 1.369 28 L HN 1.935 nan 8.230 nan 0.000 0.412 29 S N 0.984 116.688 115.700 0.006 0.000 2.546 29 S HA 0.371 4.841 4.470 -0.001 0.000 0.290 29 S C 1.509 176.112 174.600 0.006 0.000 1.290 29 S CA 1.239 59.443 58.200 0.006 0.000 1.069 29 S CB 0.894 64.097 63.200 0.005 0.000 0.846 29 S HN 2.249 nan 8.310 nan 0.000 0.495 30 Q N 4.490 124.293 119.800 0.005 0.000 2.152 30 Q HA -0.066 4.273 4.340 -0.001 0.000 0.206 30 Q C -0.503 175.500 176.000 0.005 0.000 0.985 30 Q CA 2.077 57.883 55.803 0.005 0.000 0.863 30 Q CB -2.518 nan 28.738 nan 0.000 0.904 30 Q HN 0.917 nan 8.270 nan 0.000 0.422 31 P HA 0.166 nan 4.420 nan 0.000 0.221 31 P C 1.433 178.735 177.300 0.003 0.000 1.155 31 P CA 1.333 64.435 63.100 0.003 0.000 0.812 31 P CB -0.053 31.648 31.700 0.002 0.000 0.801 32 A N 0.083 122.905 122.820 0.004 0.000 1.902 32 A HA -0.186 4.134 4.320 -0.001 0.000 0.217 32 A C 2.092 179.680 177.584 0.005 0.000 1.181 32 A CA 1.423 53.462 52.037 0.004 0.000 0.623 32 A CB -1.616 17.387 19.000 0.005 0.000 0.818 32 A HN 0.144 nan 8.150 nan 0.000 0.443 33 L N 0.050 121.277 121.223 0.007 0.000 2.012 33 L HA -0.137 4.203 4.340 -0.001 0.000 0.210 33 L C 2.529 179.403 176.870 0.007 0.000 1.073 33 L CA 2.642 57.487 54.840 0.009 0.000 0.748 33 L CB -0.962 41.103 42.059 0.010 0.000 0.891 33 L HN 0.299 nan 8.230 nan 0.000 0.431 34 S N -0.271 115.432 115.700 0.005 0.000 2.359 34 S HA -0.220 4.250 4.470 -0.001 0.000 0.224 34 S C 2.105 176.704 174.600 -0.001 0.000 1.035 34 S CA 1.230 59.431 58.200 0.002 0.000 1.018 34 S CB -0.704 62.496 63.200 0.002 0.000 0.876 34 S HN 0.710 nan 8.310 nan 0.000 0.448 35 A N 1.649 124.468 122.820 -0.001 0.000 1.884 35 A HA -0.120 4.199 4.320 -0.001 0.000 0.219 35 A C 2.372 179.954 177.584 -0.004 0.000 1.197 35 A CA 2.171 54.207 52.037 -0.003 0.000 0.637 35 A CB -1.295 17.704 19.000 -0.001 0.000 0.827 35 A HN 0.568 nan 8.150 nan 0.000 0.450 36 A N -0.284 122.537 122.820 0.000 0.000 1.877 36 A HA -0.044 4.276 4.320 -0.001 0.000 0.216 36 A C 2.050 179.633 177.584 -0.002 0.000 1.186 36 A CA 1.648 53.687 52.037 0.002 0.000 0.620 36 A CB -0.508 18.497 19.000 0.009 0.000 0.822 36 A HN 0.445 nan 8.150 nan 0.000 0.443 37 I N -0.472 120.097 120.570 -0.002 0.000 2.179 37 I HA -0.218 3.952 4.170 -0.001 0.000 0.242 37 I C 2.609 178.711 176.117 -0.025 0.000 1.088 37 I CA 1.834 63.129 61.300 -0.009 0.000 1.357 37 I CB -1.496 36.504 38.000 -0.001 0.000 1.051 37 I HN 0.368 nan 8.210 nan 0.000 0.409 38 Q N 1.013 120.802 119.800 -0.020 0.000 2.181 38 Q HA -0.238 4.102 4.340 -0.001 0.000 0.205 38 Q C 2.225 178.204 176.000 -0.034 0.000 0.980 38 Q CA 1.665 57.453 55.803 -0.026 0.000 0.862 38 Q CB -0.310 28.417 28.738 -0.018 0.000 0.905 38 Q HN 0.496 nan 8.270 nan 0.000 0.429 39 Q N -0.972 118.812 119.800 -0.028 0.000 2.050 39 Q HA -0.169 4.170 4.340 -0.001 0.000 0.202 39 Q C 1.856 177.829 176.000 -0.045 0.000 0.980 39 Q CA 1.475 57.260 55.803 -0.029 0.000 0.840 39 Q CB -0.198 28.530 28.738 -0.017 0.000 0.898 39 Q HN 0.439 nan 8.270 nan 0.000 0.424 40 L N 0.961 122.153 121.223 -0.052 0.000 2.046 40 L HA -0.160 4.180 4.340 -0.001 0.000 0.208 40 L C 1.709 178.498 176.870 -0.135 0.000 1.077 40 L CA 1.878 56.666 54.840 -0.087 0.000 0.747 40 L CB -0.305 41.702 42.059 -0.088 0.000 0.896 40 L HN 0.214 nan 8.230 nan 0.000 0.432 41 E N -0.659 119.471 120.200 -0.117 0.000 2.047 41 E HA -0.208 4.142 4.350 -0.001 0.000 0.191 41 E C 1.795 178.329 176.600 -0.111 0.000 0.987 41 E CA 1.270 57.594 56.400 -0.126 0.000 0.799 41 E CB -0.162 29.487 29.700 -0.086 0.000 0.752 41 E HN 0.505 nan 8.360 nan 0.000 0.449 42 D N 0.683 121.035 120.400 -0.079 0.000 2.123 42 D HA -0.177 4.462 4.640 -0.001 0.000 0.196 42 D C 1.789 178.045 176.300 -0.074 0.000 0.992 42 D CA 1.096 55.056 54.000 -0.066 0.000 0.833 42 D CB -0.093 40.679 40.800 -0.047 0.000 0.954 42 D HN 0.179 nan 8.370 nan 0.000 0.455 43 E N -0.205 119.950 120.200 -0.075 0.000 2.046 43 E HA -0.029 4.320 4.350 -0.001 0.000 0.190 43 E C 2.098 178.642 176.600 -0.092 0.000 0.982 43 E CA 0.228 56.586 56.400 -0.071 0.000 0.800 43 E CB -0.018 29.649 29.700 -0.055 0.000 0.756 43 E HN 0.191 nan 8.360 nan 0.000 0.449 44 L N 0.641 121.786 121.223 -0.130 0.000 2.450 44 L HA -0.108 4.232 4.340 -0.001 0.000 0.224 44 L C 0.607 177.369 176.870 -0.180 0.000 1.149 44 L CA 0.822 55.563 54.840 -0.165 0.000 0.816 44 L CB -0.292 41.619 42.059 -0.246 0.000 0.932 44 L HN 0.146 nan 8.230 nan 0.000 0.449 45 K N -0.657 119.650 120.400 -0.156 0.000 3.035 45 K HA -0.197 4.123 4.320 -0.001 0.000 0.262 45 K C -0.145 176.312 176.600 -0.239 0.000 1.024 45 K CA 0.399 56.592 56.287 -0.157 0.000 0.748 45 K CB -1.535 30.890 32.500 -0.125 0.000 1.247 45 K HN 0.415 nan 8.250 nan 0.000 0.482 46 A N 0.485 123.137 122.820 -0.280 0.000 2.488 46 A HA 0.571 4.891 4.320 -0.001 0.000 0.298 46 A C -2.710 174.751 177.584 -0.205 0.000 1.044 46 A CA -1.428 50.357 52.037 -0.420 0.000 0.693 46 A CB 1.305 19.825 19.000 -0.800 0.000 1.272 46 A HN -0.059 nan 8.150 nan 0.000 0.402 47 P HA 0.269 nan 4.420 nan 0.000 0.271 47 P C 0.156 177.529 177.300 0.121 0.000 1.220 47 P CA -0.008 63.119 63.100 0.046 0.000 0.768 47 P CB 0.894 32.655 31.700 0.101 0.000 0.848 48 L N 2.029 123.278 121.223 0.043 0.000 2.470 48 L HA 0.242 4.581 4.340 -0.001 0.000 0.219 48 L C 0.936 177.844 176.870 0.063 0.000 1.071 48 L CA 0.436 55.309 54.840 0.055 0.000 0.850 48 L CB -0.047 41.995 42.059 -0.027 0.000 1.040 48 L HN 0.284 nan 8.230 nan 0.000 0.475 49 L N 0.219 121.468 121.223 0.044 0.000 2.341 49 L HA 0.594 4.934 4.340 -0.001 0.000 0.267 49 L C -0.895 175.995 176.870 0.033 0.000 1.009 49 L CA -1.003 53.858 54.840 0.036 0.000 0.819 49 L CB 2.481 44.556 42.059 0.025 0.000 1.323 49 L HN -0.280 nan 8.230 nan 0.000 0.425 50 V N -1.742 118.187 119.914 0.025 0.000 2.638 50 V HA 0.745 4.865 4.120 -0.001 0.000 0.306 50 V C 0.066 176.169 176.094 0.013 0.000 1.052 50 V CA -0.936 61.375 62.300 0.019 0.000 0.885 50 V CB 1.325 33.158 31.823 0.016 0.000 0.999 50 V HN 0.847 nan 8.190 nan 0.000 0.424 51 R N 1.638 122.145 120.500 0.011 0.000 2.421 51 R HA 0.610 4.950 4.340 -0.001 0.000 0.305 51 R C 0.516 176.820 176.300 0.007 0.000 1.039 51 R CA 0.479 56.585 56.100 0.008 0.000 1.003 51 R CB -0.550 nan 30.300 nan 0.000 0.959 51 R HN 1.458 nan 8.270 nan 0.000 0.427 52 T N -1.685 112.873 114.554 0.006 0.000 2.919 52 T HA 0.627 4.976 4.350 -0.001 0.000 0.282 52 T C 1.732 176.434 174.700 0.003 0.000 1.020 52 T CA -0.007 62.095 62.100 0.004 0.000 0.994 52 T CB 1.404 70.274 68.868 0.003 0.000 1.180 52 T HN 0.701 nan 8.240 nan 0.000 0.566 53 K N -0.288 120.113 120.400 0.002 0.000 2.097 53 K HA 0.064 4.384 4.320 -0.001 0.000 0.206 53 K C 2.556 179.157 176.600 0.002 0.000 1.049 53 K CA 2.009 58.297 56.287 0.002 0.000 0.933 53 K CB -1.656 30.844 32.500 0.001 0.000 0.717 53 K HN 0.900 nan 8.250 nan 0.000 0.442 54 R N 0.049 120.550 120.500 0.002 0.000 2.310 54 R HA 0.498 4.837 4.340 -0.001 0.000 0.202 54 R C 1.781 178.084 176.300 0.004 0.000 0.933 54 R CA 1.468 57.570 56.100 0.002 0.000 1.054 54 R CB -0.825 29.476 30.300 0.002 0.000 0.985 54 R HN 1.318 nan 8.270 nan 0.000 0.489 55 G N -1.458 107.344 108.800 0.005 0.000 1.930 55 G HA2 0.211 4.171 3.960 -0.001 0.000 0.054 55 G HA3 0.211 4.171 3.960 -0.001 0.000 0.054 55 G C -0.621 174.283 174.900 0.007 0.000 0.902 55 G CA 0.270 45.373 45.100 0.006 0.000 1.168 55 G HN 1.159 nan 8.290 nan 0.000 0.383 56 V N -1.726 118.194 119.914 0.009 0.000 2.914 56 V HA 0.930 5.049 4.120 -0.001 0.000 0.314 56 V C -0.073 176.028 176.094 0.013 0.000 1.084 56 V CA -0.079 62.228 62.300 0.012 0.000 0.963 56 V CB 1.417 33.249 31.823 0.015 0.000 1.025 56 V HN 1.321 nan 8.190 nan 0.000 0.432 57 S N 1.451 117.159 115.700 0.014 0.000 2.599 57 S HA 0.785 5.254 4.470 -0.001 0.000 0.287 57 S C -0.717 173.895 174.600 0.020 0.000 1.105 57 S CA -0.760 57.448 58.200 0.014 0.000 0.899 57 S CB 1.490 64.694 63.200 0.007 0.000 1.100 57 S HN 0.763 nan 8.310 nan 0.000 0.482 58 L N 3.398 124.636 121.223 0.024 0.000 2.416 58 L HA 0.292 4.631 4.340 -0.001 0.000 0.272 58 L C 1.258 178.140 176.870 0.020 0.000 1.161 58 L CA -0.499 54.363 54.840 0.036 0.000 0.845 58 L CB 0.586 42.674 42.059 0.049 0.000 1.119 58 L HN 0.788 nan 8.230 nan 0.000 0.464 59 T N -1.366 113.206 114.554 0.030 0.000 2.667 59 T HA 0.029 4.378 4.350 -0.001 0.000 0.305 59 T C 1.406 176.067 174.700 -0.065 0.000 1.022 59 T CA -0.209 61.884 62.100 -0.012 0.000 0.995 59 T CB 0.791 69.688 68.868 0.049 0.000 1.026 59 T HN 0.746 nan 8.240 nan 0.000 0.527 60 S N 0.558 116.131 115.700 -0.212 0.000 2.374 60 S HA -0.178 4.291 4.470 -0.001 0.000 0.227 60 S C 1.728 176.210 174.600 -0.197 0.000 1.037 60 S CA 1.214 59.253 58.200 -0.268 0.000 1.024 60 S CB -1.193 61.737 63.200 -0.450 0.000 0.861 60 S HN 0.640 nan 8.310 nan 0.000 0.456 61 F N 2.830 122.803 119.950 0.038 0.000 2.102 61 F HA 0.167 4.694 4.527 -0.001 0.000 0.298 61 F C 2.954 178.809 175.800 0.091 0.000 1.105 61 F CA 0.457 58.487 58.000 0.051 0.000 1.239 61 F CB -1.483 37.522 39.000 0.008 0.000 0.991 61 F HN 0.361 nan 8.300 nan 0.000 0.474 62 G N -0.616 108.319 108.800 0.226 0.000 2.440 62 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.218 62 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.218 62 G C 1.545 176.560 174.900 0.191 0.000 1.154 62 G CA 0.779 45.996 45.100 0.196 0.000 0.767 62 G HN 0.368 nan 8.290 nan 0.000 0.552 63 Q N 0.165 120.031 119.800 0.110 0.000 2.050 63 Q HA 0.011 4.350 4.340 -0.001 0.000 0.202 63 Q C 3.043 179.095 176.000 0.086 0.000 0.980 63 Q CA 1.261 57.107 55.803 0.071 0.000 0.840 63 Q CB -0.288 28.462 28.738 0.021 0.000 0.898 63 Q HN 0.475 nan 8.270 nan 0.000 0.424 64 A N 0.507 123.400 122.820 0.123 0.000 1.902 64 A HA -0.202 4.118 4.320 -0.001 0.000 0.217 64 A C 1.863 179.577 177.584 0.217 0.000 1.181 64 A CA 1.211 53.336 52.037 0.146 0.000 0.623 64 A CB -0.770 18.347 19.000 0.195 0.000 0.818 64 A HN 0.443 nan 8.150 nan 0.000 0.443 65 F N -0.078 119.959 119.950 0.144 0.000 2.234 65 F HA -0.142 4.385 4.527 -0.001 0.000 0.299 65 F C 2.195 178.061 175.800 0.110 0.000 1.087 65 F CA 1.478 59.587 58.000 0.183 0.000 1.340 65 F CB -0.144 38.941 39.000 0.141 0.000 1.031 65 F HN 0.076 nan 8.300 nan 0.000 0.500 66 M N 1.164 120.820 119.600 0.093 0.000 2.108 66 M HA -0.239 4.241 4.480 -0.001 0.000 0.261 66 M C 2.214 178.427 176.300 -0.145 0.000 1.066 66 M CA 1.973 57.260 55.300 -0.021 0.000 1.107 66 M CB -1.415 31.203 32.600 0.029 0.000 1.356 66 M HN 0.293 nan 8.290 nan 0.000 0.406 67 K N -1.077 119.203 120.400 -0.200 0.000 2.097 67 K HA -0.186 4.134 4.320 -0.001 0.000 0.206 67 K C 1.773 178.180 176.600 -0.322 0.000 1.049 67 K CA 1.429 57.556 56.287 -0.266 0.000 0.933 67 K CB -0.678 31.631 32.500 -0.319 0.000 0.717 67 K HN 0.378 nan 8.250 nan 0.000 0.442 68 H N 1.153 120.098 119.070 -0.210 0.000 2.326 68 H HA 0.045 4.601 4.556 -0.001 0.000 0.301 68 H C 2.471 177.597 175.328 -0.337 0.000 1.081 68 H CA 1.510 57.396 56.048 -0.270 0.000 1.334 68 H CB -0.388 29.174 29.762 -0.334 0.000 1.385 68 H HN 0.444 nan 8.280 nan 0.000 0.504 69 A N 1.738 124.317 122.820 -0.402 0.000 1.892 69 A HA -0.235 4.085 4.320 -0.001 0.000 0.218 69 A C 2.548 180.055 177.584 -0.129 0.000 1.188 69 A CA 1.793 53.648 52.037 -0.302 0.000 0.631 69 A CB -0.534 18.312 19.000 -0.257 0.000 0.822 69 A HN 0.318 nan 8.150 nan 0.000 0.447 70 R N -1.447 118.986 120.500 -0.111 0.000 2.081 70 R HA -0.092 4.247 4.340 -0.001 0.000 0.235 70 R C 2.149 178.416 176.300 -0.055 0.000 1.131 70 R CA 1.405 57.464 56.100 -0.068 0.000 0.960 70 R CB -0.504 29.757 30.300 -0.065 0.000 0.856 70 R HN 0.490 nan 8.270 nan 0.000 0.436 71 L N 1.111 122.297 121.223 -0.060 0.000 2.027 71 L HA -0.114 4.226 4.340 -0.001 0.000 0.206 71 L C 1.962 178.819 176.870 -0.022 0.000 1.074 71 L CA 1.581 56.402 54.840 -0.032 0.000 0.745 71 L CB -0.307 41.741 42.059 -0.019 0.000 0.898 71 L HN 0.116 nan 8.230 nan 0.000 0.433 72 I N -1.628 118.923 120.570 -0.032 0.000 2.127 72 I HA -0.326 3.843 4.170 -0.001 0.000 0.241 72 I C 2.335 178.442 176.117 -0.016 0.000 1.075 72 I CA 1.491 62.777 61.300 -0.022 0.000 1.334 72 I CB -0.451 37.529 38.000 -0.032 0.000 1.040 72 I HN 0.072 nan 8.210 nan 0.000 0.405 73 V N 0.802 120.703 119.914 -0.022 0.000 2.295 73 V HA -0.285 3.835 4.120 -0.001 0.000 0.246 73 V C 2.709 178.794 176.094 -0.014 0.000 1.049 73 V CA 2.532 64.823 62.300 -0.014 0.000 1.024 73 V CB -1.223 30.591 31.823 -0.015 0.000 0.648 73 V HN 0.664 nan 8.190 nan 0.000 0.447 74 T N -2.486 112.057 114.554 -0.018 0.000 2.821 74 T HA -0.174 4.176 4.350 -0.001 0.000 0.267 74 T C 1.768 176.468 174.700 0.001 0.000 1.046 74 T CA 1.243 63.335 62.100 -0.013 0.000 1.139 74 T CB -0.299 68.560 68.868 -0.014 0.000 0.871 74 T HN 0.365 nan 8.240 nan 0.000 0.454 75 E N 1.550 121.751 120.200 0.001 0.000 2.077 75 E HA -0.051 4.298 4.350 -0.001 0.000 0.193 75 E C 2.662 179.266 176.600 0.008 0.000 0.989 75 E CA 1.227 57.631 56.400 0.007 0.000 0.800 75 E CB -0.498 29.205 29.700 0.004 0.000 0.746 75 E HN 0.601 nan 8.360 nan 0.000 0.452 76 S N 0.705 116.408 115.700 0.004 0.000 2.368 76 S HA -0.168 4.302 4.470 -0.001 0.000 0.225 76 S C 1.953 176.560 174.600 0.011 0.000 1.030 76 S CA 1.249 59.453 58.200 0.006 0.000 0.999 76 S CB -0.138 63.065 63.200 0.005 0.000 0.844 76 S HN 0.242 nan 8.310 nan 0.000 0.459 77 R N 1.234 121.740 120.500 0.011 0.000 2.066 77 R HA 0.038 4.378 4.340 -0.001 0.000 0.232 77 R C 2.435 178.758 176.300 0.039 0.000 1.131 77 R CA 1.037 57.150 56.100 0.021 0.000 0.955 77 R CB -0.126 30.176 30.300 0.004 0.000 0.851 77 R HN 0.266 nan 8.270 nan 0.000 0.432 78 R N 0.020 120.542 120.500 0.036 0.000 2.096 78 R HA -0.097 4.243 4.340 -0.001 0.000 0.235 78 R C 2.332 178.649 176.300 0.028 0.000 1.127 78 R CA 1.328 57.454 56.100 0.045 0.000 0.968 78 R CB -0.331 29.995 30.300 0.043 0.000 0.861 78 R HN 0.289 nan 8.270 nan 0.000 0.440 79 A N 1.329 124.159 122.820 0.017 0.000 1.865 79 A HA -0.238 4.082 4.320 -0.001 0.000 0.217 79 A C 2.081 179.666 177.584 0.002 0.000 1.191 79 A CA 1.379 53.420 52.037 0.006 0.000 0.623 79 A CB -0.448 18.554 19.000 0.004 0.000 0.826 79 A HN 0.316 nan 8.150 nan 0.000 0.444 80 Q N -0.547 119.258 119.800 0.009 0.000 2.084 80 Q HA -0.213 4.127 4.340 -0.001 0.000 0.202 80 Q C 1.974 177.975 176.000 0.001 0.000 0.978 80 Q CA 1.658 57.464 55.803 0.006 0.000 0.844 80 Q CB -0.320 28.428 28.738 0.017 0.000 0.898 80 Q HN 0.800 nan 8.270 nan 0.000 0.426 81 E N 0.985 121.198 120.200 0.021 0.000 2.072 81 E HA -0.206 4.144 4.350 -0.001 0.000 0.191 81 E C 2.003 178.585 176.600 -0.031 0.000 0.985 81 E CA 0.913 57.324 56.400 0.018 0.000 0.801 81 E CB -0.017 29.727 29.700 0.073 0.000 0.750 81 E HN 0.388 nan 8.360 nan 0.000 0.452 82 E N 0.835 121.021 120.200 -0.023 0.000 2.058 82 E HA -0.221 4.129 4.350 -0.001 0.000 0.194 82 E C 2.052 178.596 176.600 -0.094 0.000 0.997 82 E CA 1.093 57.461 56.400 -0.053 0.000 0.801 82 E CB 0.054 29.741 29.700 -0.022 0.000 0.746 82 E HN 0.106 nan 8.360 nan 0.000 0.450 83 I N 1.335 121.865 120.570 -0.066 0.000 2.208 83 I HA -0.185 3.985 4.170 -0.001 0.000 0.245 83 I C 2.590 178.640 176.117 -0.111 0.000 1.097 83 I CA 1.612 62.868 61.300 -0.073 0.000 1.363 83 I CB -1.880 36.094 38.000 -0.044 0.000 1.051 83 I HN 0.312 nan 8.210 nan 0.000 0.413 84 G N 0.164 108.896 108.800 -0.112 0.000 2.446 84 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.217 84 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.217 84 G C 1.600 176.328 174.900 -0.287 0.000 1.168 84 G CA 0.528 45.541 45.100 -0.145 0.000 0.771 84 G HN 0.432 nan 8.290 nan 0.000 0.551 85 Q N -0.274 119.294 119.800 -0.387 0.000 2.124 85 Q HA 0.096 4.436 4.340 -0.001 0.000 0.202 85 Q C 2.589 178.143 176.000 -0.743 0.000 0.977 85 Q CA 0.741 56.041 55.803 -0.839 0.000 0.850 85 Q CB -0.237 28.024 28.738 -0.795 0.000 0.901 85 Q HN 0.431 nan 8.270 nan 0.000 0.429 86 L N 0.177 121.182 121.223 -0.363 0.000 2.275 86 L HA -0.126 4.213 4.340 -0.001 0.000 0.215 86 L C 1.879 178.654 176.870 -0.158 0.000 1.119 86 L CA 0.824 55.544 54.840 -0.201 0.000 0.790 86 L CB -0.152 41.843 42.059 -0.105 0.000 0.919 86 L HN 0.142 nan 8.230 nan 0.000 0.443 87 R N -0.035 120.353 120.500 -0.187 0.000 2.334 87 R HA 0.140 4.480 4.340 -0.001 0.000 0.220 87 R C 1.141 177.363 176.300 -0.131 0.000 0.917 87 R CA 0.643 56.671 56.100 -0.121 0.000 1.073 87 R CB 0.399 30.645 30.300 -0.090 0.000 1.056 87 R HN 0.402 nan 8.270 nan 0.000 0.506 88 G N 2.154 110.796 108.800 -0.263 0.000 2.136 88 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.242 88 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.242 88 G C 0.132 174.918 174.900 -0.190 0.000 0.989 88 G CA 0.177 45.159 45.100 -0.196 0.000 0.682 88 G HN 0.370 nan 8.290 nan 0.000 0.522 89 R N -0.065 120.266 120.500 -0.281 0.000 2.408 89 R HA 0.406 4.746 4.340 -0.001 0.000 0.308 89 R C -0.356 175.834 176.300 -0.183 0.000 1.210 89 R CA -0.972 55.048 56.100 -0.132 0.000 1.115 89 R CB -0.190 30.060 30.300 -0.084 0.000 1.127 89 R HN 0.259 nan 8.270 nan 0.000 0.523 90 W N 4.185 125.533 121.300 0.080 0.000 1.664 90 W HA 0.222 4.881 4.660 -0.001 0.000 0.428 90 W C -0.126 176.442 176.519 0.081 0.000 0.726 90 W CA -0.351 57.069 57.345 0.124 0.000 1.774 90 W CB 0.416 30.006 29.460 0.216 0.000 1.801 90 W HN 0.472 nan 8.180 nan 0.000 0.243 91 E N 0.285 120.581 120.200 0.161 0.000 2.393 91 E HA 0.829 5.179 4.350 -0.001 0.000 0.265 91 E C 0.372 177.005 176.600 0.054 0.000 0.941 91 E CA -0.805 55.651 56.400 0.093 0.000 0.801 91 E CB 2.210 31.937 29.700 0.044 0.000 1.313 91 E HN 0.211 nan 8.360 nan 0.000 0.435 92 G N 0.156 108.943 108.800 -0.022 0.000 2.316 92 G HA2 0.018 3.978 3.960 -0.001 0.000 0.349 92 G HA3 0.018 3.978 3.960 -0.001 0.000 0.349 92 G C -1.781 172.995 174.900 -0.207 0.000 1.274 92 G CA -1.002 44.095 45.100 -0.005 0.000 1.018 92 G HN 0.511 nan 8.290 nan 0.000 0.486 93 H N -1.218 117.915 119.070 0.104 0.000 2.717 93 H HA 0.778 5.334 4.556 -0.001 0.000 0.366 93 H C -0.280 175.105 175.328 0.095 0.000 1.132 93 H CA -0.502 55.604 56.048 0.097 0.000 1.180 93 H CB 1.814 31.615 29.762 0.064 0.000 1.678 93 H HN 0.585 nan 8.280 nan 0.000 0.537 94 I N 1.791 122.480 120.570 0.198 0.000 2.533 94 I HA 0.355 4.524 4.170 -0.001 0.000 0.290 94 I C -0.644 175.542 176.117 0.115 0.000 1.056 94 I CA -0.436 60.947 61.300 0.140 0.000 1.057 94 I CB 2.306 40.367 38.000 0.102 0.000 1.240 94 I HN 0.516 nan 8.210 nan 0.000 0.423 95 T N 6.413 120.993 114.554 0.042 0.000 2.812 95 T HA 0.714 5.063 4.350 -0.001 0.000 0.282 95 T C -0.788 173.832 174.700 -0.133 0.000 0.990 95 T CA -0.470 61.610 62.100 -0.033 0.000 0.960 95 T CB 0.950 69.796 68.868 -0.037 0.000 0.948 95 T HN 0.446 nan 8.240 nan 0.000 0.438 96 F N 0.647 120.354 119.950 -0.405 0.000 2.662 96 F HA 0.914 5.441 4.527 -0.000 0.000 0.312 96 F C -1.183 174.436 175.800 -0.302 0.000 1.113 96 F CA -1.620 56.012 58.000 -0.612 0.000 0.951 96 F CB 0.857 38.990 39.000 -1.446 0.000 1.344 96 F HN 0.636 nan 8.300 nan 0.000 0.462 97 A N 1.368 124.094 122.820 -0.156 0.000 2.356 97 A HA 0.991 5.311 4.320 -0.001 0.000 0.323 97 A C -1.146 176.489 177.584 0.085 0.000 1.119 97 A CA -0.346 51.620 52.037 -0.118 0.000 0.790 97 A CB 1.127 20.116 19.000 -0.018 0.000 1.273 97 A HN 1.863 nan 8.150 nan 0.000 0.452 98 A N 0.657 123.501 122.820 0.039 0.000 2.498 98 A HA 0.797 5.117 4.320 -0.001 0.000 0.298 98 A C 0.147 177.783 177.584 0.086 0.000 1.075 98 A CA 0.107 52.229 52.037 0.143 0.000 0.714 98 A CB 1.085 20.201 19.000 0.194 0.000 1.299 98 A HN 2.057 nan 8.150 nan 0.000 0.407 99 S N 1.294 117.046 115.700 0.088 0.000 2.669 99 S HA 0.548 5.018 4.470 -0.001 0.000 0.270 99 S C -1.983 172.599 174.600 -0.030 0.000 1.225 99 S CA -0.874 57.345 58.200 0.033 0.000 0.991 99 S CB 0.790 64.012 63.200 0.036 0.000 0.987 99 S HN 0.342 nan 8.310 nan 0.000 0.552 100 P HA 0.008 nan 4.420 nan 0.000 0.216 100 P C 1.634 178.865 177.300 -0.115 0.000 1.153 100 P CA 1.910 64.906 63.100 -0.173 0.000 0.848 100 P CB -0.312 31.113 31.700 -0.458 0.000 0.787 101 A N -0.331 122.422 122.820 -0.113 0.000 1.908 101 A HA -0.187 4.133 4.320 -0.001 0.000 0.218 101 A C 2.098 179.624 177.584 -0.096 0.000 1.181 101 A CA 1.560 53.557 52.037 -0.067 0.000 0.627 101 A CB -1.501 17.506 19.000 0.012 0.000 0.818 101 A HN 0.032 nan 8.150 nan 0.000 0.445 102 I N -0.023 120.509 120.570 -0.064 0.000 2.202 102 I HA -0.203 3.966 4.170 -0.001 0.000 0.242 102 I C 2.936 179.046 176.117 -0.011 0.000 1.091 102 I CA 1.424 62.695 61.300 -0.048 0.000 1.368 102 I CB -1.753 36.267 38.000 0.032 0.000 1.058 102 I HN 0.349 nan 8.210 nan 0.000 0.410 103 A N 0.614 123.440 122.820 0.010 0.000 1.972 103 A HA -0.123 4.197 4.320 -0.001 0.000 0.219 103 A C 2.330 179.914 177.584 -0.001 0.000 1.169 103 A CA 1.335 53.385 52.037 0.023 0.000 0.635 103 A CB -0.699 18.312 19.000 0.017 0.000 0.810 103 A HN 0.448 nan 8.150 nan 0.000 0.446 104 L N -2.394 118.816 121.223 -0.022 0.000 2.529 104 L HA 0.185 4.525 4.340 -0.001 0.000 0.223 104 L C 2.272 179.118 176.870 -0.041 0.000 1.113 104 L CA 0.590 55.415 54.840 -0.025 0.000 0.861 104 L CB 0.005 42.052 42.059 -0.021 0.000 1.012 104 L HN 0.460 nan 8.230 nan 0.000 0.461 105 A N -0.804 121.978 122.820 -0.063 0.000 1.948 105 A HA 0.422 4.742 4.320 -0.001 0.000 0.197 105 A C 2.122 179.654 177.584 -0.086 0.000 1.911 105 A CA 0.666 52.654 52.037 -0.081 0.000 1.011 105 A CB -0.664 18.268 19.000 -0.113 0.000 1.119 105 A HN 0.082 nan 8.150 nan 0.000 0.621 106 A N -0.466 122.296 122.820 -0.096 0.000 1.930 106 A HA 0.089 4.409 4.320 -0.001 0.000 0.217 106 A C 2.048 179.618 177.584 -0.022 0.000 1.175 106 A CA 1.732 53.740 52.037 -0.047 0.000 0.627 106 A CB -0.596 18.374 19.000 -0.049 0.000 0.815 106 A HN 0.484 nan 8.150 nan 0.000 0.443 107 L N 0.121 121.347 121.223 0.005 0.000 2.017 107 L HA -0.025 4.315 4.340 -0.001 0.000 0.208 107 L C -0.708 176.169 176.870 0.011 0.000 1.073 107 L CA 2.093 56.967 54.840 0.057 0.000 0.745 107 L CB -1.102 41.028 42.059 0.118 0.000 0.894 107 L HN 0.168 nan 8.230 nan 0.000 0.432 108 P HA -0.154 nan 4.420 nan 0.000 0.215 108 P C 2.057 179.285 177.300 -0.119 0.000 1.153 108 P CA 1.454 64.523 63.100 -0.052 0.000 0.853 108 P CB 0.037 31.704 31.700 -0.056 0.000 0.788 109 L N -1.308 119.776 121.223 -0.232 0.000 2.072 109 L HA -0.094 4.246 4.340 -0.001 0.000 0.205 109 L C 2.486 179.063 176.870 -0.489 0.000 1.079 109 L CA 1.454 56.014 54.840 -0.466 0.000 0.752 109 L CB -1.138 40.444 42.059 -0.796 0.000 0.906 109 L HN -0.065 nan 8.230 nan 0.000 0.436 110 A N 0.087 122.749 122.820 -0.264 0.000 1.898 110 A HA -0.115 4.205 4.320 -0.001 0.000 0.216 110 A C 2.247 179.870 177.584 0.065 0.000 1.181 110 A CA 1.204 53.314 52.037 0.122 0.000 0.620 110 A CB -0.606 18.556 19.000 0.270 0.000 0.819 110 A HN 0.326 nan 8.150 nan 0.000 0.442 111 L N -0.762 120.490 121.223 0.049 0.000 2.093 111 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 111 L C 3.102 180.004 176.870 0.053 0.000 1.085 111 L CA 0.963 55.867 54.840 0.107 0.000 0.755 111 L CB -0.530 41.599 42.059 0.116 0.000 0.904 111 L HN 0.440 nan 8.230 nan 0.000 0.435 112 A N -0.588 122.201 122.820 -0.051 0.000 1.908 112 A HA -0.210 4.110 4.320 -0.001 0.000 0.218 112 A C 2.510 179.967 177.584 -0.212 0.000 1.181 112 A CA 2.226 54.201 52.037 -0.104 0.000 0.627 112 A CB -0.623 18.306 19.000 -0.119 0.000 0.818 112 A HN 0.377 nan 8.150 nan 0.000 0.445 113 S N -1.287 114.198 115.700 -0.360 0.000 2.355 113 S HA -0.099 4.370 4.470 -0.001 0.000 0.222 113 S C 1.672 175.705 174.600 -0.945 0.000 1.031 113 S CA 1.339 59.043 58.200 -0.827 0.000 0.993 113 S CB -0.516 61.849 63.200 -1.391 0.000 0.859 113 S HN 0.619 nan 8.310 nan 0.000 0.453 114 F N 2.660 122.147 119.950 -0.772 0.000 2.126 114 F HA -0.146 4.381 4.527 -0.001 0.000 0.299 114 F C 2.306 178.083 175.800 -0.038 0.000 1.096 114 F CA 1.165 59.020 58.000 -0.243 0.000 1.255 114 F CB -0.657 38.382 39.000 0.065 0.000 0.997 114 F HN 0.178 nan 8.300 nan 0.000 0.479 115 A N 0.529 123.324 122.820 -0.042 0.000 1.933 115 A HA -0.168 4.152 4.320 -0.001 0.000 0.218 115 A C 2.325 179.788 177.584 -0.202 0.000 1.175 115 A CA 1.564 53.550 52.037 -0.084 0.000 0.628 115 A CB -0.698 18.319 19.000 0.028 0.000 0.814 115 A HN 0.463 nan 8.150 nan 0.000 0.444 116 R N -0.803 119.550 120.500 -0.244 0.000 2.081 116 R HA -0.147 4.192 4.340 -0.001 0.000 0.235 116 R C 2.271 178.370 176.300 -0.335 0.000 1.131 116 R CA 1.609 57.558 56.100 -0.251 0.000 0.960 116 R CB -0.207 29.949 30.300 -0.241 0.000 0.856 116 R HN 0.793 nan 8.270 nan 0.000 0.436 117 E N -0.266 119.653 120.200 -0.469 0.000 2.122 117 E HA -0.068 4.281 4.350 -0.001 0.000 0.190 117 E C -0.380 175.561 176.600 -1.098 0.000 0.977 117 E CA 0.642 56.597 56.400 -0.741 0.000 0.820 117 E CB 0.353 29.601 29.700 -0.753 0.000 0.770 117 E HN 0.143 nan 8.360 nan 0.000 0.462 118 F N 0.688 120.232 119.950 -0.677 0.000 2.531 118 F HA 0.318 4.845 4.527 -0.001 0.000 0.333 118 F C -1.933 173.634 175.800 -0.388 0.000 1.292 118 F CA -1.976 55.634 58.000 -0.651 0.000 1.184 118 F CB 1.625 40.056 39.000 -0.948 0.000 1.426 118 F HN -0.021 nan 8.300 nan 0.000 0.559 119 P HA -0.127 nan 4.420 nan 0.000 0.222 119 P C 0.381 177.705 177.300 0.039 0.000 1.147 119 P CA 1.381 64.456 63.100 -0.042 0.000 0.790 119 P CB 0.448 32.118 31.700 -0.051 0.000 0.780 120 D N -0.761 119.695 120.400 0.095 0.000 2.363 120 D HA 0.088 4.728 4.640 -0.001 0.000 0.214 120 D C 0.354 176.727 176.300 0.122 0.000 1.093 120 D CA 0.012 54.076 54.000 0.106 0.000 0.837 120 D CB 0.478 41.346 40.800 0.114 0.000 0.948 120 D HN 0.039 nan 8.370 nan 0.000 0.507 121 V N 1.208 121.230 119.914 0.181 0.000 2.546 121 V HA 0.172 4.292 4.120 -0.001 0.000 0.284 121 V C 0.692 176.889 176.094 0.172 0.000 1.050 121 V CA -0.152 62.271 62.300 0.205 0.000 0.981 121 V CB 1.700 33.760 31.823 0.394 0.000 0.990 121 V HN -0.052 nan 8.190 nan 0.000 0.474 122 T N 4.958 119.530 114.554 0.030 0.000 2.743 122 T HA 0.469 4.819 4.350 -0.001 0.000 0.293 122 T C -0.216 174.556 174.700 0.120 0.000 0.945 122 T CA -0.182 61.940 62.100 0.036 0.000 1.030 122 T CB 1.021 69.833 68.868 -0.093 0.000 0.912 122 T HN 0.376 nan 8.240 nan 0.000 0.483 123 V N 4.684 124.692 119.914 0.155 0.000 2.513 123 V HA 0.515 4.634 4.120 -0.001 0.000 0.299 123 V C 0.046 176.200 176.094 0.101 0.000 1.035 123 V CA -1.001 61.395 62.300 0.160 0.000 0.889 123 V CB 1.808 33.751 31.823 0.201 0.000 0.988 123 V HN 0.753 nan 8.190 nan 0.000 0.440 124 N N 3.169 121.899 118.700 0.051 0.000 2.442 124 N HA 0.428 5.167 4.740 -0.001 0.000 0.274 124 N C -1.468 173.880 175.510 -0.271 0.000 1.002 124 N CA -0.139 52.876 53.050 -0.058 0.000 0.910 124 N CB 2.030 40.499 38.487 -0.030 0.000 1.244 124 N HN 0.492 nan 8.380 nan 0.000 0.492 125 V N 4.863 124.562 119.914 -0.357 0.000 2.513 125 V HA 0.710 4.830 4.120 -0.001 0.000 0.299 125 V C -0.488 175.353 176.094 -0.421 0.000 1.035 125 V CA -0.582 61.294 62.300 -0.706 0.000 0.889 125 V CB 1.224 32.596 31.823 -0.753 0.000 0.988 125 V HN 0.798 nan 8.190 nan 0.000 0.440 126 R N 3.480 123.718 120.500 -0.438 0.000 2.855 126 R HA 0.630 4.969 4.340 -0.001 0.000 0.266 126 R C -1.363 174.835 176.300 -0.170 0.000 1.034 126 R CA -0.998 54.965 56.100 -0.227 0.000 0.944 126 R CB 1.407 31.607 30.300 -0.167 0.000 1.219 126 R HN 0.498 nan 8.270 nan 0.000 0.474 127 D N -0.302 120.052 120.400 -0.076 0.000 2.362 127 D HA 0.450 5.089 4.640 -0.001 0.000 0.242 127 D C -0.006 176.294 176.300 0.000 0.000 1.132 127 D CA 0.612 54.604 54.000 -0.014 0.000 0.907 127 D CB 1.575 42.394 40.800 0.032 0.000 1.195 127 D HN 0.731 nan 8.370 nan 0.000 0.429 128 G N -0.095 108.731 108.800 0.043 0.000 2.616 128 G HA2 0.469 4.429 3.960 -0.001 0.000 0.294 128 G HA3 0.469 4.429 3.960 -0.001 0.000 0.294 128 G C -1.536 173.430 174.900 0.109 0.000 1.489 128 G CA -0.715 44.422 45.100 0.063 0.000 0.836 128 G HN 0.382 nan 8.290 nan 0.000 0.527 129 M N 0.930 120.601 119.600 0.118 0.000 2.501 129 M HA 0.552 5.032 4.480 -0.001 0.000 0.293 129 M C -1.546 174.857 176.300 0.171 0.000 1.192 129 M CA -1.033 54.361 55.300 0.158 0.000 0.886 129 M CB 2.580 35.275 32.600 0.159 0.000 1.710 129 M HN 0.666 nan 8.290 nan 0.000 0.457 130 Y N 5.232 125.584 120.300 0.087 0.000 2.411 130 Y HA 0.331 4.880 4.550 -0.000 0.000 0.333 130 Y C -1.837 174.107 175.900 0.073 0.000 1.186 130 Y CA -0.856 57.288 58.100 0.075 0.000 1.381 130 Y CB 0.880 39.386 38.460 0.077 0.000 1.273 130 Y HN 0.421 nan 8.280 nan 0.000 0.546 131 P HA 0.117 nan 4.420 nan 0.000 0.261 131 P C 0.639 177.740 177.300 -0.333 0.000 1.268 131 P CA 0.875 63.398 63.100 -0.963 0.000 0.833 131 P CB 0.165 31.296 31.700 -0.948 0.000 1.231 132 A N 1.201 123.935 122.820 -0.145 0.000 1.986 132 A HA -0.162 4.158 4.320 -0.001 0.000 0.220 132 A C 2.151 179.719 177.584 -0.026 0.000 1.171 132 A CA 2.254 54.253 52.037 -0.062 0.000 0.640 132 A CB -1.657 17.332 19.000 -0.018 0.000 0.811 132 A HN 0.205 nan 8.150 nan 0.000 0.451 133 V N -2.908 117.018 119.914 0.020 0.000 3.141 133 V HA -0.090 4.030 4.120 -0.001 0.000 0.265 133 V C 1.995 178.127 176.094 0.063 0.000 1.126 133 V CA 1.969 64.305 62.300 0.059 0.000 1.141 133 V CB -0.941 30.952 31.823 0.117 0.000 0.743 133 V HN 0.346 nan 8.190 nan 0.000 0.492 134 S N 1.647 117.373 115.700 0.044 0.000 2.370 134 S HA -0.060 4.409 4.470 -0.001 0.000 0.226 134 S C 0.024 174.648 174.600 0.039 0.000 1.033 134 S CA 2.209 60.453 58.200 0.072 0.000 1.011 134 S CB -1.318 61.908 63.200 0.044 0.000 0.852 134 S HN 0.584 nan 8.310 nan 0.000 0.457 135 P HA -0.034 nan 4.420 nan 0.000 0.218 135 P C 1.164 178.460 177.300 -0.005 0.000 1.149 135 P CA 1.032 64.128 63.100 -0.007 0.000 0.817 135 P CB -0.008 31.678 31.700 -0.022 0.000 0.785 136 Q N -0.917 118.885 119.800 0.003 0.000 2.187 136 Q HA 0.012 4.352 4.340 -0.001 0.000 0.199 136 Q C 2.100 178.112 176.000 0.019 0.000 0.957 136 Q CA 1.002 56.807 55.803 0.002 0.000 0.857 136 Q CB -1.024 27.713 28.738 -0.001 0.000 0.929 136 Q HN 0.239 nan 8.270 nan 0.000 0.453 137 L N -0.191 121.059 121.223 0.045 0.000 2.046 137 L HA -0.160 4.180 4.340 -0.001 0.000 0.208 137 L C 2.246 179.144 176.870 0.046 0.000 1.077 137 L CA 1.300 56.179 54.840 0.064 0.000 0.747 137 L CB -0.302 41.818 42.059 0.101 0.000 0.896 137 L HN 0.171 nan 8.230 nan 0.000 0.432 138 R N 0.290 120.810 120.500 0.032 0.000 2.115 138 R HA -0.126 4.214 4.340 -0.001 0.000 0.226 138 R C 1.498 177.794 176.300 -0.006 0.000 1.100 138 R CA 1.422 57.533 56.100 0.018 0.000 0.980 138 R CB -0.286 30.019 30.300 0.009 0.000 0.875 138 R HN 0.501 nan 8.270 nan 0.000 0.445 139 D N -1.088 119.299 120.400 -0.021 0.000 2.339 139 D HA 0.052 4.692 4.640 -0.001 0.000 0.217 139 D C 1.079 177.364 176.300 -0.026 0.000 1.050 139 D CA 0.662 54.636 54.000 -0.044 0.000 0.856 139 D CB 0.329 41.089 40.800 -0.067 0.000 0.922 139 D HN 0.234 nan 8.370 nan 0.000 0.518 140 G N 0.274 109.072 108.800 -0.004 0.000 2.184 140 G HA2 -0.379 3.581 3.960 -0.001 0.000 0.264 140 G HA3 -0.379 3.581 3.960 -0.001 0.000 0.264 140 G C 1.193 176.093 174.900 0.000 0.000 0.975 140 G CA 1.104 46.207 45.100 0.006 0.000 0.642 140 G HN 0.609 nan 8.290 nan 0.000 0.536 141 T N -2.506 112.042 114.554 -0.010 0.000 3.023 141 T HA 0.424 4.774 4.350 -0.001 0.000 0.266 141 T C 0.869 175.558 174.700 -0.018 0.000 1.093 141 T CA 1.267 63.356 62.100 -0.018 0.000 1.129 141 T CB 0.432 69.284 68.868 -0.026 0.000 0.899 141 T HN 0.800 nan 8.240 nan 0.000 0.491 142 L N 1.669 122.888 121.223 -0.008 0.000 2.325 142 L HA 0.467 4.807 4.340 -0.001 0.000 0.281 142 L C 0.053 176.930 176.870 0.012 0.000 1.004 142 L CA -0.423 54.406 54.840 -0.018 0.000 0.823 142 L CB 1.844 43.898 42.059 -0.008 0.000 1.236 142 L HN -0.125 nan 8.230 nan 0.000 0.415 143 D N 4.201 124.594 120.400 -0.011 0.000 2.194 143 D HA 0.046 4.685 4.640 -0.001 0.000 0.204 143 D C -0.166 176.278 176.300 0.240 0.000 0.964 143 D CA 1.458 55.511 54.000 0.088 0.000 0.846 143 D CB 0.184 41.050 40.800 0.111 0.000 0.962 143 D HN 0.385 nan 8.370 nan 0.000 0.490 144 F N -1.544 118.475 119.950 0.115 0.000 2.741 144 F HA 0.665 5.192 4.527 -0.000 0.000 0.311 144 F C -1.839 174.060 175.800 0.165 0.000 1.149 144 F CA -1.773 56.292 58.000 0.108 0.000 0.930 144 F CB 1.152 40.185 39.000 0.056 0.000 1.312 144 F HN -0.194 nan 8.300 nan 0.000 0.450 145 A N 2.019 125.074 122.820 0.392 0.000 2.371 145 A HA 0.819 5.139 4.320 -0.001 0.000 0.311 145 A C -1.635 176.166 177.584 0.362 0.000 1.068 145 A CA -0.876 51.350 52.037 0.315 0.000 0.744 145 A CB 1.393 20.521 19.000 0.214 0.000 1.239 145 A HN 0.847 nan 8.150 nan 0.000 0.435 146 L N 2.427 123.863 121.223 0.355 0.000 2.272 146 L HA 0.617 4.957 4.340 -0.001 0.000 0.284 146 L C 0.230 177.224 176.870 0.206 0.000 1.045 146 L CA -0.137 54.872 54.840 0.280 0.000 0.842 146 L CB 1.054 43.291 42.059 0.296 0.000 1.224 146 L HN 0.769 nan 8.230 nan 0.000 0.430 147 T N 1.515 116.184 114.554 0.192 0.000 2.889 147 T HA 0.696 5.045 4.350 -0.001 0.000 0.315 147 T C -0.576 174.226 174.700 0.170 0.000 1.291 147 T CA -0.297 61.908 62.100 0.175 0.000 1.028 147 T CB 1.642 70.636 68.868 0.210 0.000 1.235 147 T HN 0.539 nan 8.240 nan 0.000 0.491 148 A N 1.924 124.824 122.820 0.134 0.000 2.425 148 A HA 0.807 5.126 4.320 -0.001 0.000 0.242 148 A C 0.514 178.179 177.584 0.135 0.000 1.077 148 A CA 0.260 52.361 52.037 0.107 0.000 0.781 148 A CB -0.387 18.640 19.000 0.044 0.000 1.020 148 A HN 1.802 nan 8.150 nan 0.000 0.494 149 A N 1.076 123.954 122.820 0.097 0.000 2.597 149 A HA 0.614 4.934 4.320 -0.001 0.000 0.292 149 A C -1.056 176.464 177.584 -0.107 0.000 1.057 149 A CA -0.743 51.288 52.037 -0.010 0.000 0.674 149 A CB 0.656 19.492 19.000 -0.272 0.000 1.278 149 A HN 0.899 nan 8.150 nan 0.000 0.416 150 H N 1.842 120.951 119.070 0.065 0.000 2.594 150 H HA 0.223 4.778 4.556 -0.001 0.000 0.304 150 H C 1.021 176.342 175.328 -0.012 0.000 1.068 150 H CA -0.047 56.041 56.048 0.067 0.000 1.308 150 H CB 1.800 31.601 29.762 0.066 0.000 1.409 150 H HN 0.918 nan 8.280 nan 0.000 0.460 151 K N 2.259 122.704 120.400 0.075 0.000 2.056 151 K HA -0.327 3.993 4.320 -0.001 0.000 0.225 151 K C 0.974 177.622 176.600 0.079 0.000 1.053 151 K CA 2.052 58.347 56.287 0.013 0.000 0.966 151 K CB 0.003 32.641 32.500 0.231 0.000 0.735 151 K HN 0.582 nan 8.250 nan 0.000 0.455 152 H N 0.010 119.078 119.070 -0.004 0.000 2.491 152 H HA -0.034 4.522 4.556 -0.001 0.000 0.290 152 H C 1.576 176.904 175.328 0.000 0.000 1.050 152 H CA 1.386 57.431 56.048 -0.005 0.000 1.309 152 H CB -0.093 29.676 29.762 0.011 0.000 1.392 152 H HN 0.381 nan 8.280 nan 0.000 0.554 153 D N 0.118 120.606 120.400 0.148 0.000 2.162 153 D HA -0.009 4.630 4.640 -0.001 0.000 0.203 153 D C 0.563 176.925 176.300 0.104 0.000 0.967 153 D CA 0.260 54.339 54.000 0.133 0.000 0.840 153 D CB -0.117 40.804 40.800 0.201 0.000 0.972 153 D HN 0.265 nan 8.370 nan 0.000 0.482 154 I N 2.471 123.044 120.570 0.004 0.000 2.826 154 I HA -0.111 4.058 4.170 -0.001 0.000 0.295 154 I C 0.592 176.719 176.117 0.016 0.000 1.213 154 I CA 0.024 61.287 61.300 -0.062 0.000 1.436 154 I CB 0.244 38.056 38.000 -0.314 0.000 1.348 154 I HN -0.163 nan 8.210 nan 0.000 0.570 155 D N 4.044 124.512 120.400 0.113 0.000 2.506 155 D HA -0.087 4.552 4.640 -0.001 0.000 0.234 155 D C 1.294 177.605 176.300 0.019 0.000 1.143 155 D CA 0.371 54.417 54.000 0.078 0.000 0.871 155 D CB 0.953 41.821 40.800 0.114 0.000 1.190 155 D HN 0.614 nan 8.370 nan 0.000 0.459 156 T N 0.443 115.001 114.554 0.006 0.000 2.929 156 T HA -0.166 4.183 4.350 -0.001 0.000 0.271 156 T C 1.074 175.765 174.700 -0.014 0.000 1.085 156 T CA 1.333 63.420 62.100 -0.022 0.000 1.125 156 T CB 0.004 68.861 68.868 -0.019 0.000 0.874 156 T HN 0.459 nan 8.240 nan 0.000 0.494 157 D N 0.247 120.660 120.400 0.022 0.000 2.349 157 D HA 0.053 4.693 4.640 -0.001 0.000 0.224 157 D C 0.617 176.962 176.300 0.073 0.000 1.029 157 D CA 0.011 54.042 54.000 0.051 0.000 0.879 157 D CB -0.307 40.528 40.800 0.058 0.000 0.906 157 D HN 0.417 nan 8.370 nan 0.000 0.528 158 L N 0.388 121.635 121.223 0.041 0.000 2.344 158 L HA 0.422 4.761 4.340 -0.001 0.000 0.272 158 L C 0.271 177.135 176.870 -0.011 0.000 1.035 158 L CA -0.884 53.979 54.840 0.040 0.000 0.807 158 L CB 1.829 43.904 42.059 0.028 0.000 1.237 158 L HN -0.089 nan 8.230 nan 0.000 0.442 159 E N 1.339 121.554 120.200 0.025 0.000 2.195 159 E HA 0.680 5.030 4.350 -0.001 0.000 0.271 159 E C -1.384 175.193 176.600 -0.039 0.000 0.923 159 E CA -0.764 55.634 56.400 -0.003 0.000 0.790 159 E CB 1.976 31.766 29.700 0.149 0.000 1.155 159 E HN 0.661 nan 8.360 nan 0.000 0.402 160 A N 4.785 127.551 122.820 -0.090 0.000 2.410 160 A HA 0.316 4.635 4.320 -0.001 0.000 0.289 160 A C -1.094 176.531 177.584 0.068 0.000 1.200 160 A CA -0.807 51.161 52.037 -0.116 0.000 0.751 160 A CB 1.270 19.965 19.000 -0.509 0.000 1.161 160 A HN 0.540 nan 8.150 nan 0.000 0.459 161 Q N 2.420 122.318 119.800 0.164 0.000 2.290 161 Q HA 0.370 4.709 4.340 -0.001 0.000 0.259 161 Q C -2.649 173.484 176.000 0.222 0.000 0.941 161 Q CA -2.037 53.865 55.803 0.167 0.000 0.912 161 Q CB 1.759 30.530 28.738 0.055 0.000 1.244 161 Q HN 0.422 nan 8.270 nan 0.000 0.441 162 P HA -0.027 nan 4.420 nan 0.000 0.268 162 P C 0.070 177.303 177.300 -0.110 0.000 1.204 162 P CA 0.005 63.012 63.100 -0.154 0.000 0.768 162 P CB 0.643 32.258 31.700 -0.142 0.000 0.842 163 L N 4.030 125.164 121.223 -0.149 0.000 2.586 163 L HA 0.463 4.803 4.340 -0.001 0.000 0.204 163 L C -0.561 176.346 176.870 0.062 0.000 1.053 163 L CA 0.895 55.719 54.840 -0.027 0.000 0.856 163 L CB 0.040 42.104 42.059 0.008 0.000 1.192 163 L HN 0.282 nan 8.230 nan 0.000 0.484 164 Y N -0.653 119.552 120.300 -0.158 0.000 2.480 164 Y HA 0.548 5.098 4.550 -0.001 0.000 0.329 164 Y C -1.546 174.269 175.900 -0.141 0.000 1.127 164 Y CA -1.488 56.543 58.100 -0.115 0.000 1.037 164 Y CB 1.478 39.895 38.460 -0.072 0.000 1.320 164 Y HN -0.282 nan 8.280 nan 0.000 0.446 165 V N 6.210 125.688 119.914 -0.727 0.000 2.348 165 V HA 0.388 4.508 4.120 -0.001 0.000 0.270 165 V C 0.120 175.719 176.094 -0.825 0.000 1.037 165 V CA -0.175 61.774 62.300 -0.585 0.000 0.872 165 V CB 0.622 32.224 31.823 -0.369 0.000 1.002 165 V HN 0.820 nan 8.190 nan 0.000 0.464 166 S N 3.239 118.670 115.700 -0.448 0.000 2.655 166 S HA 0.518 4.987 4.470 -0.001 0.000 0.265 166 S C -0.559 173.966 174.600 -0.125 0.000 1.240 166 S CA -0.657 57.414 58.200 -0.216 0.000 0.986 166 S CB 1.738 64.959 63.200 0.035 0.000 0.985 166 S HN 0.671 nan 8.310 nan 0.000 0.562 167 D N -0.296 120.093 120.400 -0.019 0.000 2.649 167 D HA 0.495 5.135 4.640 -0.001 0.000 0.249 167 D C -1.368 174.949 176.300 0.027 0.000 1.112 167 D CA -0.538 53.461 54.000 -0.002 0.000 0.850 167 D CB 1.948 42.762 40.800 0.022 0.000 1.399 167 D HN 0.370 nan 8.370 nan 0.000 0.503 168 V N 3.654 123.582 119.914 0.023 0.000 2.427 168 V HA 0.530 4.649 4.120 -0.001 0.000 0.286 168 V C 0.275 176.385 176.094 0.027 0.000 1.034 168 V CA -0.614 61.708 62.300 0.037 0.000 0.893 168 V CB 1.467 33.314 31.823 0.039 0.000 0.982 168 V HN 0.469 nan 8.190 nan 0.000 0.452 169 V N 3.360 123.288 119.914 0.023 0.000 3.001 169 V HA 0.679 4.799 4.120 -0.001 0.000 0.314 169 V C -0.523 175.570 176.094 -0.001 0.000 1.099 169 V CA -0.949 61.334 62.300 -0.028 0.000 0.989 169 V CB 2.189 33.930 31.823 -0.136 0.000 1.040 169 V HN 0.627 nan 8.190 nan 0.000 0.434 170 I N 2.155 122.718 120.570 -0.011 0.000 2.359 170 I HA 0.615 4.784 4.170 -0.001 0.000 0.294 170 I C -0.723 175.351 176.117 -0.072 0.000 0.987 170 I CA -0.719 60.617 61.300 0.060 0.000 1.225 170 I CB 1.883 39.982 38.000 0.165 0.000 1.366 170 I HN 0.452 nan 8.210 nan 0.000 0.466 171 V N 4.926 124.809 119.914 -0.052 0.000 2.656 171 V HA 0.818 4.938 4.120 -0.001 0.000 0.307 171 V C 0.257 176.276 176.094 -0.125 0.000 1.051 171 V CA -0.421 61.816 62.300 -0.105 0.000 0.893 171 V CB 1.787 33.608 31.823 -0.003 0.000 0.999 171 V HN 0.925 nan 8.190 nan 0.000 0.426 172 G N 2.482 111.195 108.800 -0.144 0.000 2.798 172 G HA2 0.619 4.579 3.960 -0.001 0.000 0.286 172 G HA3 0.619 4.579 3.960 -0.001 0.000 0.286 172 G C -0.918 173.976 174.900 -0.010 0.000 1.389 172 G CA -0.789 44.208 45.100 -0.172 0.000 0.894 172 G HN 0.790 nan 8.290 nan 0.000 0.488 173 Q N -0.611 119.224 119.800 0.059 0.000 2.474 173 Q HA 0.229 4.569 4.340 -0.001 0.000 0.256 173 Q C 1.496 177.543 176.000 0.079 0.000 1.048 173 Q CA 0.015 55.854 55.803 0.059 0.000 0.922 173 Q CB 1.079 29.841 28.738 0.040 0.000 1.288 173 Q HN 0.662 nan 8.270 nan 0.000 0.484 174 R N 1.076 121.612 120.500 0.059 0.000 2.139 174 R HA -0.228 4.112 4.340 -0.001 0.000 0.243 174 R C 0.874 177.209 176.300 0.059 0.000 1.145 174 R CA 2.118 58.255 56.100 0.062 0.000 0.976 174 R CB 0.148 30.478 30.300 0.049 0.000 0.866 174 R HN 0.844 nan 8.270 nan 0.000 0.449 175 Q N -0.315 119.515 119.800 0.051 0.000 2.186 175 Q HA 0.064 4.404 4.340 -0.001 0.000 0.241 175 Q C -0.811 175.208 176.000 0.031 0.000 0.849 175 Q CA -0.378 55.445 55.803 0.033 0.000 1.053 175 Q CB 0.598 29.342 28.738 0.010 0.000 1.146 175 Q HN 0.348 nan 8.270 nan 0.000 0.475 176 H N 1.122 120.177 119.070 -0.025 0.000 2.972 176 H HA -0.023 4.533 4.556 -0.001 0.000 0.343 176 H C -1.702 173.604 175.328 -0.036 0.000 1.054 176 H CA -0.792 55.232 56.048 -0.041 0.000 1.412 176 H CB 1.178 30.906 29.762 -0.057 0.000 1.385 176 H HN 0.044 nan 8.280 nan 0.000 0.600 177 P HA -0.167 nan 4.420 nan 0.000 0.217 177 P C 1.043 178.385 177.300 0.071 0.000 1.151 177 P CA 1.400 64.441 63.100 -0.098 0.000 0.849 177 P CB 0.262 31.846 31.700 -0.194 0.000 0.787 178 M N -2.168 117.612 119.600 0.301 0.000 2.549 178 M HA 0.267 4.747 4.480 -0.001 0.000 0.273 178 M C 1.447 177.811 176.300 0.108 0.000 1.213 178 M CA -0.596 54.817 55.300 0.188 0.000 0.976 178 M CB -1.141 31.551 32.600 0.154 0.000 1.457 178 M HN -0.143 nan 8.290 nan 0.000 0.485 179 A N 1.300 124.194 122.820 0.123 0.000 1.978 179 A HA -0.137 4.183 4.320 -0.001 0.000 0.220 179 A C 1.665 179.261 177.584 0.020 0.000 1.170 179 A CA 1.553 53.622 52.037 0.053 0.000 0.636 179 A CB -0.371 18.670 19.000 0.069 0.000 0.810 179 A HN 0.522 nan 8.150 nan 0.000 0.448 180 N N -0.093 118.623 118.700 0.025 0.000 2.268 180 N HA 0.283 5.023 4.740 -0.001 0.000 0.204 180 N C 0.296 175.810 175.510 0.006 0.000 1.124 180 N CA 0.653 53.711 53.050 0.013 0.000 0.838 180 N CB 0.028 38.524 38.487 0.015 0.000 0.994 180 N HN 0.458 nan 8.380 nan 0.000 0.489 181 A N 0.607 123.430 122.820 0.005 0.000 2.445 181 A HA 0.312 4.632 4.320 -0.001 0.000 0.242 181 A C 1.265 178.841 177.584 -0.014 0.000 1.075 181 A CA 0.191 52.227 52.037 -0.001 0.000 0.777 181 A CB 0.253 19.255 19.000 0.003 0.000 1.013 181 A HN 0.299 nan 8.150 nan 0.000 0.493 182 T N -1.312 113.230 114.554 -0.019 0.000 3.043 182 T HA 0.316 4.665 4.350 -0.001 0.000 0.272 182 T C 0.395 175.067 174.700 -0.048 0.000 0.990 182 T CA -0.299 61.785 62.100 -0.028 0.000 0.897 182 T CB 0.162 69.019 68.868 -0.019 0.000 1.111 182 T HN 0.537 nan 8.240 nan 0.000 0.529 183 R N 0.631 121.097 120.500 -0.057 0.000 2.621 183 R HA 0.512 4.852 4.340 -0.001 0.000 0.292 183 R C 0.358 176.580 176.300 -0.129 0.000 0.969 183 R CA -0.969 55.071 56.100 -0.101 0.000 0.887 183 R CB 1.831 32.084 30.300 -0.079 0.000 1.180 183 R HN 0.044 nan 8.270 nan 0.000 0.450 184 L N 2.901 123.979 121.223 -0.241 0.000 2.079 184 L HA -0.167 4.172 4.340 -0.001 0.000 0.210 184 L C 2.005 178.717 176.870 -0.264 0.000 1.081 184 L CA 2.368 57.046 54.840 -0.271 0.000 0.752 184 L CB -0.457 41.287 42.059 -0.525 0.000 0.896 184 L HN 0.898 nan 8.230 nan 0.000 0.433 185 A N -1.002 121.674 122.820 -0.239 0.000 1.986 185 A HA -0.257 4.062 4.320 -0.001 0.000 0.220 185 A C 2.121 179.658 177.584 -0.079 0.000 1.171 185 A CA 1.907 53.839 52.037 -0.175 0.000 0.640 185 A CB -0.611 18.325 19.000 -0.106 0.000 0.811 185 A HN 0.635 nan 8.150 nan 0.000 0.451 186 E N -0.454 119.720 120.200 -0.045 0.000 2.338 186 E HA -0.041 4.309 4.350 -0.001 0.000 0.197 186 E C 1.120 177.753 176.600 0.056 0.000 1.007 186 E CA 0.552 56.956 56.400 0.006 0.000 0.849 186 E CB -0.161 29.540 29.700 0.002 0.000 0.774 186 E HN 0.667 nan 8.360 nan 0.000 0.506 187 L N 0.389 121.669 121.223 0.096 0.000 2.607 187 L HA 0.058 4.398 4.340 -0.001 0.000 0.228 187 L C 1.930 179.048 176.870 0.413 0.000 1.123 187 L CA 0.020 55.006 54.840 0.243 0.000 0.890 187 L CB -0.060 42.235 42.059 0.393 0.000 1.103 187 L HN 0.052 nan 8.230 nan 0.000 0.468 188 Q N 0.576 120.530 119.800 0.257 0.000 2.197 188 Q HA -0.192 4.148 4.340 -0.001 0.000 0.207 188 Q C 1.299 177.540 176.000 0.402 0.000 0.984 188 Q CA 1.333 57.353 55.803 0.361 0.000 0.869 188 Q CB 0.163 28.990 28.738 0.148 0.000 0.906 188 Q HN 0.467 nan 8.270 nan 0.000 0.426 189 E N -0.748 119.605 120.200 0.254 0.000 2.474 189 E HA 0.047 4.397 4.350 -0.001 0.000 0.195 189 E C 0.405 177.095 176.600 0.151 0.000 1.039 189 E CA -0.011 56.497 56.400 0.181 0.000 0.881 189 E CB 0.177 29.942 29.700 0.107 0.000 0.970 189 E HN 0.248 nan 8.360 nan 0.000 0.486 190 C N 1.590 120.991 119.300 0.168 0.000 2.656 190 C HA 0.270 4.730 4.460 -0.001 0.000 0.391 190 C C 1.065 176.021 174.990 -0.057 0.000 1.300 190 C CA -0.412 58.603 59.018 -0.005 0.000 2.302 190 C CB 0.004 27.640 27.740 -0.172 0.000 2.655 190 C HN 0.192 nan 8.230 nan 0.000 0.656 191 R N 0.097 120.495 120.500 -0.170 0.000 2.428 191 R HA 0.405 4.745 4.340 -0.001 0.000 0.294 191 R C -1.494 174.615 176.300 -0.318 0.000 1.000 191 R CA -0.103 55.926 56.100 -0.120 0.000 0.960 191 R CB 0.987 31.247 30.300 -0.067 0.000 1.076 191 R HN 0.683 nan 8.270 nan 0.000 0.475 192 W N 0.771 122.048 121.300 -0.037 0.000 2.632 192 W HA 0.509 5.169 4.660 -0.001 0.000 0.328 192 W C -0.424 176.078 176.519 -0.029 0.000 1.044 192 W CA -0.675 56.682 57.345 0.020 0.000 1.225 192 W CB 1.760 31.317 29.460 0.161 0.000 1.396 192 W HN 0.553 nan 8.180 nan 0.000 0.499 193 A N 3.730 126.696 122.820 0.244 0.000 2.343 193 A HA 0.481 4.801 4.320 -0.001 0.000 0.305 193 A C -1.014 176.789 177.584 0.365 0.000 1.308 193 A CA -0.460 51.684 52.037 0.179 0.000 0.949 193 A CB -0.352 18.699 19.000 0.086 0.000 1.148 193 A HN 0.430 nan 8.150 nan 0.000 0.545 194 F N 2.742 122.728 119.950 0.061 0.000 2.502 194 F HA 0.234 4.761 4.527 -0.000 0.000 0.371 194 F C 1.314 177.093 175.800 -0.034 0.000 1.083 194 F CA -0.436 57.572 58.000 0.014 0.000 1.174 194 F CB 0.493 39.482 39.000 -0.019 0.000 1.096 194 F HN 0.614 nan 8.300 nan 0.000 0.545 195 S N 1.503 117.272 115.700 0.114 0.000 2.687 195 S HA 0.589 5.059 4.470 -0.001 0.000 0.283 195 S C -0.029 174.536 174.600 -0.058 0.000 1.170 195 S CA -1.010 57.154 58.200 -0.060 0.000 1.008 195 S CB 1.294 64.490 63.200 -0.007 0.000 1.026 195 S HN 0.394 nan 8.310 nan 0.000 0.541 196 S N 0.746 116.335 115.700 -0.185 0.000 2.572 196 S HA 0.641 5.111 4.470 -0.001 0.000 0.279 196 S C 0.074 174.790 174.600 0.193 0.000 1.341 196 S CA -0.162 58.045 58.200 0.011 0.000 1.043 196 S CB 0.450 63.654 63.200 0.007 0.000 0.887 196 S HN 1.218 nan 8.310 nan 0.000 0.516 197 A N 3.187 126.089 122.820 0.137 0.000 2.604 197 A HA 0.693 5.012 4.320 -0.001 0.000 0.295 197 A C -2.590 175.077 177.584 0.138 0.000 1.067 197 A CA -1.368 50.758 52.037 0.149 0.000 0.683 197 A CB 0.505 19.566 19.000 0.102 0.000 1.281 197 A HN 0.482 nan 8.150 nan 0.000 0.407 198 P HA -0.140 nan 4.420 nan 0.000 0.216 198 P C 1.018 178.412 177.300 0.157 0.000 1.150 198 P CA 1.363 64.589 63.100 0.210 0.000 0.843 198 P CB 0.137 32.026 31.700 0.314 0.000 0.787 199 R N -1.116 119.475 120.500 0.151 0.000 2.320 199 R HA 0.359 4.699 4.340 -0.001 0.000 0.211 199 R C 0.721 177.034 176.300 0.021 0.000 0.931 199 R CA 0.365 56.507 56.100 0.070 0.000 1.071 199 R CB -0.213 30.105 30.300 0.030 0.000 1.025 199 R HN 0.216 nan 8.270 nan 0.000 0.495 200 G N 1.073 109.889 108.800 0.028 0.000 2.497 200 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.686 200 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.686 200 G C -2.966 171.928 174.900 -0.011 0.000 1.288 200 G CA -1.411 43.694 45.100 0.008 0.000 0.899 200 G HN -0.138 nan 8.290 nan 0.000 0.608 201 P HA 0.378 nan 4.420 nan 0.000 0.264 201 P C 1.151 178.371 177.300 -0.134 0.000 1.193 201 P CA 1.948 65.057 63.100 0.014 0.000 0.763 201 P CB 0.771 32.538 31.700 0.111 0.000 0.810 202 G N 2.728 111.346 108.800 -0.303 0.000 2.184 202 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.264 202 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.264 202 G C 1.178 175.661 174.900 -0.695 0.000 0.975 202 G CA 0.476 44.997 45.100 -0.965 0.000 0.642 202 G HN 0.683 nan 8.290 nan 0.000 0.536 203 A N -0.037 122.584 122.820 -0.332 0.000 1.940 203 A HA 0.153 4.473 4.320 -0.001 0.000 0.219 203 A C 2.361 179.833 177.584 -0.187 0.000 1.176 203 A CA 1.920 53.828 52.037 -0.215 0.000 0.631 203 A CB -0.311 18.642 19.000 -0.079 0.000 0.814 203 A HN 0.812 nan 8.150 nan 0.000 0.446 204 I N -1.169 119.310 120.570 -0.151 0.000 2.163 204 I HA -0.201 3.968 4.170 -0.001 0.000 0.240 204 I C 2.326 178.341 176.117 -0.170 0.000 1.081 204 I CA 1.239 62.481 61.300 -0.096 0.000 1.353 204 I CB -0.248 37.736 38.000 -0.027 0.000 1.054 204 I HN 0.336 nan 8.210 nan 0.000 0.407 205 I N 0.962 121.335 120.570 -0.329 0.000 2.315 205 I HA -0.225 3.944 4.170 -0.001 0.000 0.248 205 I C 2.596 178.434 176.117 -0.464 0.000 1.117 205 I CA 1.558 62.564 61.300 -0.489 0.000 1.404 205 I CB -0.430 37.018 38.000 -0.919 0.000 1.071 205 I HN 0.052 nan 8.210 nan 0.000 0.419 206 R N 0.181 120.385 120.500 -0.493 0.000 2.081 206 R HA -0.146 4.194 4.340 -0.001 0.000 0.235 206 R C 1.985 178.215 176.300 -0.115 0.000 1.131 206 R CA 1.626 57.532 56.100 -0.324 0.000 0.960 206 R CB -0.547 29.562 30.300 -0.319 0.000 0.856 206 R HN 0.429 nan 8.270 nan 0.000 0.436 207 N N 0.374 119.012 118.700 -0.104 0.000 2.270 207 N HA -0.064 4.676 4.740 -0.001 0.000 0.181 207 N C 1.570 177.101 175.510 0.035 0.000 1.016 207 N CA 1.187 54.217 53.050 -0.034 0.000 0.870 207 N CB -0.071 38.388 38.487 -0.047 0.000 0.979 207 N HN 0.214 nan 8.380 nan 0.000 0.431 208 A N 0.647 123.509 122.820 0.069 0.000 1.873 208 A HA -0.051 4.269 4.320 -0.001 0.000 0.215 208 A C 1.941 179.713 177.584 0.313 0.000 1.186 208 A CA 0.794 52.951 52.037 0.200 0.000 0.616 208 A CB -0.801 18.301 19.000 0.171 0.000 0.823 208 A HN 0.089 nan 8.150 nan 0.000 0.442 209 F N 0.482 120.418 119.950 -0.024 0.000 2.095 209 F HA -0.178 4.348 4.527 -0.000 0.000 0.298 209 F C 2.829 178.653 175.800 0.041 0.000 1.104 209 F CA 0.768 58.769 58.000 0.002 0.000 1.232 209 F CB -0.884 38.068 39.000 -0.079 0.000 0.987 209 F HN 0.271 nan 8.300 nan 0.000 0.475 210 A N 0.061 122.991 122.820 0.183 0.000 1.865 210 A HA -0.235 4.085 4.320 -0.001 0.000 0.217 210 A C 2.364 179.969 177.584 0.036 0.000 1.191 210 A CA 1.962 54.049 52.037 0.083 0.000 0.623 210 A CB -0.774 18.246 19.000 0.033 0.000 0.826 210 A HN 0.342 nan 8.150 nan 0.000 0.444 211 R N -2.169 118.337 120.500 0.011 0.000 2.120 211 R HA -0.110 4.230 4.340 -0.001 0.000 0.234 211 R C 1.227 177.400 176.300 -0.212 0.000 1.123 211 R CA 1.426 57.459 56.100 -0.112 0.000 0.975 211 R CB -0.331 29.868 30.300 -0.169 0.000 0.866 211 R HN 0.678 nan 8.270 nan 0.000 0.446 212 Y N -0.268 120.005 120.300 -0.045 0.000 2.462 212 Y HA 0.152 4.702 4.550 -0.001 0.000 0.293 212 Y C 1.432 177.285 175.900 -0.079 0.000 1.195 212 Y CA 0.559 58.615 58.100 -0.074 0.000 1.276 212 Y CB 0.517 38.906 38.460 -0.119 0.000 1.082 212 Y HN 0.260 nan 8.280 nan 0.000 0.514 213 G N 0.346 109.167 108.800 0.034 0.000 2.143 213 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.248 213 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.248 213 G C -0.070 174.840 174.900 0.017 0.000 0.991 213 G CA 0.039 45.148 45.100 0.016 0.000 0.689 213 G HN 0.275 nan 8.290 nan 0.000 0.522 214 L N 0.240 121.472 121.223 0.015 0.000 2.375 214 L HA 0.560 4.899 4.340 -0.001 0.000 0.268 214 L C -1.279 175.656 176.870 0.108 0.000 1.058 214 L CA -2.408 52.430 54.840 -0.004 0.000 0.803 214 L CB 0.819 42.733 42.059 -0.241 0.000 1.212 214 L HN -0.070 nan 8.230 nan 0.000 0.451 215 P HA 0.071 nan 4.420 nan 0.000 0.275 215 P C -0.731 176.732 177.300 0.271 0.000 1.270 215 P CA -0.586 62.618 63.100 0.173 0.000 0.791 215 P CB 0.325 32.116 31.700 0.150 0.000 1.089 216 E N 0.982 121.284 120.200 0.171 0.000 2.442 216 E HA 0.046 4.395 4.350 -0.001 0.000 0.262 216 E C -1.821 174.833 176.600 0.089 0.000 1.004 216 E CA -0.880 55.588 56.400 0.112 0.000 0.928 216 E CB -0.582 29.162 29.700 0.073 0.000 0.937 216 E HN 0.352 nan 8.360 nan 0.000 0.446 217 P HA 0.072 nan 4.420 nan 0.000 0.272 217 P C -0.657 176.653 177.300 0.015 0.000 1.223 217 P CA -0.064 62.769 63.100 -0.445 0.000 0.784 217 P CB 0.635 31.530 31.700 -1.342 0.000 0.923 218 K N 1.739 122.253 120.400 0.189 0.000 2.349 218 K HA 0.209 4.529 4.320 -0.001 0.000 0.288 218 K C 0.053 176.703 176.600 0.083 0.000 1.058 218 K CA -0.726 55.650 56.287 0.148 0.000 0.953 218 K CB 0.165 32.761 32.500 0.160 0.000 0.997 218 K HN 0.322 nan 8.250 nan 0.000 0.477 219 L N 3.689 124.821 121.223 -0.152 0.000 2.361 219 L HA 0.152 4.491 4.340 -0.001 0.000 0.278 219 L C 0.939 177.647 176.870 -0.269 0.000 1.113 219 L CA 0.735 55.272 54.840 -0.504 0.000 0.849 219 L CB 0.717 42.394 42.059 -0.636 0.000 1.155 219 L HN 0.784 nan 8.230 nan 0.000 0.452 220 G N 5.544 114.209 108.800 -0.226 0.000 2.497 220 G HA2 0.309 4.269 3.960 -0.001 0.000 0.210 220 G HA3 0.309 4.269 3.960 -0.001 0.000 0.210 220 G C -0.104 174.707 174.900 -0.147 0.000 1.177 220 G CA 0.860 45.881 45.100 -0.131 0.000 0.822 220 G HN 0.665 nan 8.290 nan 0.000 0.550 221 L N -3.071 118.050 121.223 -0.171 0.000 2.838 221 L HA 0.758 5.098 4.340 -0.001 0.000 0.266 221 L C -1.238 175.554 176.870 -0.130 0.000 1.040 221 L CA -1.385 53.371 54.840 -0.140 0.000 0.906 221 L CB 1.703 43.716 42.059 -0.077 0.000 1.501 221 L HN -0.160 nan 8.230 nan 0.000 0.407 222 V N 0.442 120.311 119.914 -0.074 0.000 2.370 222 V HA 0.532 4.652 4.120 -0.001 0.000 0.283 222 V C -0.546 175.539 176.094 -0.015 0.000 1.023 222 V CA -0.283 62.017 62.300 -0.001 0.000 0.857 222 V CB 1.287 33.121 31.823 0.019 0.000 0.985 222 V HN 0.944 nan 8.190 nan 0.000 0.443 223 C N 4.803 124.092 119.300 -0.019 0.000 2.335 223 C HA 0.449 4.909 4.460 -0.001 0.000 0.318 223 C C 1.256 176.159 174.990 -0.146 0.000 1.150 223 C CA -0.393 58.582 59.018 -0.071 0.000 1.466 223 C CB -0.026 27.672 27.740 -0.069 0.000 2.024 223 C HN 1.048 nan 8.230 nan 0.000 0.429 224 E N 1.809 121.934 120.200 -0.125 0.000 2.358 224 E HA -0.034 4.315 4.350 -0.001 0.000 0.195 224 E C 0.832 177.291 176.600 -0.234 0.000 1.010 224 E CA 0.330 56.630 56.400 -0.165 0.000 0.856 224 E CB 0.321 29.977 29.700 -0.074 0.000 0.795 224 E HN 0.641 nan 8.360 nan 0.000 0.504 225 S N -0.049 115.543 115.700 -0.179 0.000 2.411 225 S HA 0.113 4.583 4.470 -0.001 0.000 0.294 225 S C 0.411 174.925 174.600 -0.143 0.000 1.115 225 S CA -0.578 57.560 58.200 -0.104 0.000 1.071 225 S CB 0.064 63.243 63.200 -0.035 0.000 0.967 225 S HN 0.053 nan 8.310 nan 0.000 0.488 226 F N 3.823 123.802 119.950 0.048 0.000 2.365 226 F HA 0.037 4.563 4.527 -0.000 0.000 0.300 226 F C 1.754 177.589 175.800 0.058 0.000 1.090 226 F CA 0.380 58.414 58.000 0.056 0.000 1.408 226 F CB -0.293 38.743 39.000 0.061 0.000 1.060 226 F HN 0.577 nan 8.300 nan 0.000 0.534 227 L N 0.469 121.810 121.223 0.196 0.000 2.046 227 L HA -0.078 4.261 4.340 -0.001 0.000 0.208 227 L C 2.324 179.266 176.870 0.119 0.000 1.077 227 L CA 2.033 56.961 54.840 0.147 0.000 0.747 227 L CB -0.981 41.142 42.059 0.108 0.000 0.896 227 L HN 0.023 nan 8.230 nan 0.000 0.432 228 A N -1.084 121.775 122.820 0.066 0.000 2.067 228 A HA -0.056 4.264 4.320 -0.001 0.000 0.217 228 A C 2.143 179.719 177.584 -0.014 0.000 1.156 228 A CA 1.188 53.239 52.037 0.023 0.000 0.683 228 A CB -0.786 18.212 19.000 -0.004 0.000 0.808 228 A HN 0.473 nan 8.150 nan 0.000 0.455 229 L N 0.572 121.803 121.223 0.014 0.000 2.012 229 L HA -0.050 4.289 4.340 -0.001 0.000 0.210 229 L C -0.793 176.066 176.870 -0.018 0.000 1.073 229 L CA 2.389 57.231 54.840 0.003 0.000 0.748 229 L CB -1.084 40.999 42.059 0.041 0.000 0.891 229 L HN 0.152 nan 8.230 nan 0.000 0.431 230 P HA -0.079 nan 4.420 nan 0.000 0.216 230 P C 1.605 178.696 177.300 -0.348 0.000 1.153 230 P CA 1.740 64.828 63.100 -0.020 0.000 0.848 230 P CB -0.373 31.414 31.700 0.145 0.000 0.787 231 G N -0.337 108.012 108.800 -0.753 0.000 2.422 231 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.218 231 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.218 231 G C 1.617 176.195 174.900 -0.537 0.000 1.146 231 G CA 0.604 44.813 45.100 -1.484 0.000 0.769 231 G HN 0.144 nan 8.290 nan 0.000 0.547 232 V N 0.485 120.235 119.914 -0.273 0.000 2.343 232 V HA -0.170 3.950 4.120 -0.001 0.000 0.247 232 V C 3.013 179.053 176.094 -0.090 0.000 1.051 232 V CA 1.519 63.747 62.300 -0.120 0.000 1.036 232 V CB -0.325 31.453 31.823 -0.076 0.000 0.654 232 V HN 0.256 nan 8.190 nan 0.000 0.451 233 V N 0.226 120.078 119.914 -0.102 0.000 2.358 233 V HA -0.204 3.915 4.120 -0.001 0.000 0.246 233 V C 2.679 178.723 176.094 -0.083 0.000 1.047 233 V CA 1.836 64.098 62.300 -0.064 0.000 1.035 233 V CB -1.045 30.759 31.823 -0.031 0.000 0.658 233 V HN 0.555 nan 8.190 nan 0.000 0.452 234 A N -1.320 121.396 122.820 -0.173 0.000 2.019 234 A HA -0.205 4.114 4.320 -0.001 0.000 0.219 234 A C 1.812 179.206 177.584 -0.317 0.000 1.164 234 A CA 1.476 53.376 52.037 -0.228 0.000 0.644 234 A CB -0.525 18.299 19.000 -0.294 0.000 0.805 234 A HN 0.687 nan 8.150 nan 0.000 0.449 235 H N -0.691 118.337 119.070 -0.070 0.000 2.487 235 H HA 0.287 4.843 4.556 -0.000 0.000 0.290 235 H C 0.198 175.506 175.328 -0.033 0.000 1.081 235 H CA 0.644 56.671 56.048 -0.034 0.000 1.116 235 H CB 0.005 29.743 29.762 -0.040 0.000 1.560 235 H HN 0.636 nan 8.280 nan 0.000 0.548 236 S N -1.094 114.625 115.700 0.032 0.000 2.819 236 S HA 0.230 4.700 4.470 -0.001 0.000 0.299 236 S C -0.200 174.404 174.600 0.007 0.000 1.192 236 S CA -0.812 57.396 58.200 0.014 0.000 0.847 236 S CB 2.069 65.269 63.200 0.001 0.000 1.224 236 S HN -0.088 nan 8.310 nan 0.000 0.537 237 D N 0.459 120.853 120.400 -0.010 0.000 2.388 237 D HA 0.390 5.029 4.640 -0.001 0.000 0.221 237 D C -0.140 176.210 176.300 0.083 0.000 1.133 237 D CA -0.064 53.938 54.000 0.004 0.000 0.831 237 D CB -0.193 40.518 40.800 -0.148 0.000 0.962 237 D HN 0.411 nan 8.370 nan 0.000 0.502 238 L N 0.939 122.161 121.223 -0.002 0.000 2.453 238 L HA 0.173 4.512 4.340 -0.001 0.000 0.272 238 L C 0.547 177.316 176.870 -0.167 0.000 1.182 238 L CA -0.054 54.736 54.840 -0.083 0.000 0.858 238 L CB 0.747 42.773 42.059 -0.056 0.000 1.120 238 L HN -0.212 nan 8.230 nan 0.000 0.474 239 L N 2.193 123.165 121.223 -0.418 0.000 2.360 239 L HA 0.612 4.952 4.340 -0.001 0.000 0.271 239 L C 0.225 177.008 176.870 -0.145 0.000 1.057 239 L CA -0.191 54.320 54.840 -0.549 0.000 0.803 239 L CB 1.771 43.073 42.059 -1.261 0.000 1.207 239 L HN 0.590 nan 8.230 nan 0.000 0.445 240 T N -0.461 114.151 114.554 0.096 0.000 2.812 240 T HA 0.507 4.857 4.350 -0.001 0.000 0.294 240 T C -0.851 174.072 174.700 0.373 0.000 1.159 240 T CA -0.421 61.892 62.100 0.356 0.000 1.008 240 T CB 1.852 70.847 68.868 0.211 0.000 1.289 240 T HN 0.747 nan 8.240 nan 0.000 0.514 241 T N 1.030 115.768 114.554 0.306 0.000 2.859 241 T HA 0.770 5.119 4.350 -0.001 0.000 0.281 241 T C -0.137 174.695 174.700 0.221 0.000 1.005 241 T CA -0.821 61.404 62.100 0.209 0.000 1.025 241 T CB 0.860 69.804 68.868 0.127 0.000 0.977 241 T HN 0.846 nan 8.240 nan 0.000 0.458 242 M N 0.302 120.013 119.600 0.185 0.000 2.622 242 M HA 0.670 5.150 4.480 -0.001 0.000 0.276 242 M C -3.252 173.120 176.300 0.121 0.000 1.265 242 M CA -2.477 52.949 55.300 0.211 0.000 0.850 242 M CB 1.689 34.441 32.600 0.253 0.000 1.720 242 M HN 0.191 nan 8.290 nan 0.000 0.465 243 P HA 0.121 nan 4.420 nan 0.000 0.266 243 P C -0.088 177.272 177.300 0.100 0.000 1.195 243 P CA -0.056 63.070 63.100 0.043 0.000 0.768 243 P CB 0.580 32.260 31.700 -0.034 0.000 0.838 244 R N 2.077 122.645 120.500 0.113 0.000 2.117 244 R HA -0.160 4.180 4.340 -0.001 0.000 0.243 244 R C 1.379 177.782 176.300 0.171 0.000 1.143 244 R CA 2.182 58.381 56.100 0.166 0.000 0.968 244 R CB -0.820 29.562 30.300 0.137 0.000 0.863 244 R HN 0.410 nan 8.270 nan 0.000 0.444 245 T N 1.632 116.255 114.554 0.114 0.000 2.699 245 T HA -0.193 4.156 4.350 -0.001 0.000 0.268 245 T C 1.629 176.362 174.700 0.055 0.000 1.036 245 T CA 1.455 63.595 62.100 0.067 0.000 1.147 245 T CB -0.254 68.630 68.868 0.027 0.000 0.862 245 T HN 0.192 nan 8.240 nan 0.000 0.446 246 L N 0.279 121.540 121.223 0.064 0.000 2.056 246 L HA 0.002 4.342 4.340 -0.001 0.000 0.207 246 L C 2.138 179.086 176.870 0.130 0.000 1.078 246 L CA 1.574 56.462 54.840 0.080 0.000 0.749 246 L CB -0.904 41.200 42.059 0.075 0.000 0.901 246 L HN 0.300 nan 8.230 nan 0.000 0.433 247 Y N 0.783 121.119 120.300 0.059 0.000 2.165 247 Y HA -0.242 4.308 4.550 -0.001 0.000 0.286 247 Y C 2.291 178.224 175.900 0.055 0.000 1.155 247 Y CA 2.238 60.377 58.100 0.064 0.000 1.164 247 Y CB -0.226 38.269 38.460 0.058 0.000 0.978 247 Y HN 0.420 nan 8.280 nan 0.000 0.513 248 E N -0.126 120.008 120.200 -0.111 0.000 2.216 248 E HA -0.026 4.324 4.350 -0.001 0.000 0.192 248 E C 0.360 176.887 176.600 -0.121 0.000 0.988 248 E CA 0.505 56.797 56.400 -0.179 0.000 0.834 248 E CB 0.075 29.753 29.700 -0.038 0.000 0.772 248 E HN 0.345 nan 8.360 nan 0.000 0.479 249 R N 1.552 122.020 120.500 -0.054 0.000 2.494 249 R HA 0.226 4.566 4.340 -0.001 0.000 0.284 249 R C -0.996 175.309 176.300 0.008 0.000 1.525 249 R CA -0.333 55.750 56.100 -0.028 0.000 1.460 249 R CB 0.314 30.605 30.300 -0.014 0.000 1.134 249 R HN 0.149 nan 8.270 nan 0.000 0.592 250 N N -1.435 117.270 118.700 0.009 0.000 2.934 250 N HA 0.312 5.052 4.740 -0.001 0.000 0.253 250 N C -0.079 175.461 175.510 0.049 0.000 1.466 250 N CA -0.901 52.196 53.050 0.078 0.000 0.858 250 N CB 1.054 39.633 38.487 0.154 0.000 1.459 250 N HN 0.021 nan 8.380 nan 0.000 0.532 251 A N -0.790 122.076 122.820 0.077 0.000 2.206 251 A HA 0.250 4.570 4.320 -0.001 0.000 0.211 251 A C 0.037 177.372 177.584 -0.416 0.000 1.158 251 A CA 0.430 52.358 52.037 -0.182 0.000 0.761 251 A CB -0.875 17.949 19.000 -0.293 0.000 0.801 251 A HN 0.560 nan 8.150 nan 0.000 0.473 252 F N -0.851 119.098 119.950 -0.001 0.000 2.764 252 F HA 0.261 4.788 4.527 -0.001 0.000 0.310 252 F C 1.441 177.222 175.800 -0.032 0.000 1.124 252 F CA -0.456 57.538 58.000 -0.009 0.000 1.252 252 F CB 0.378 39.379 39.000 0.002 0.000 1.010 252 F HN -0.007 nan 8.300 nan 0.000 0.518 253 K N 0.467 120.894 120.400 0.045 0.000 2.059 253 K HA -0.213 4.106 4.320 -0.001 0.000 0.212 253 K C 1.133 177.727 176.600 -0.010 0.000 1.050 253 K CA 2.032 58.296 56.287 -0.038 0.000 0.927 253 K CB -0.149 32.286 32.500 -0.107 0.000 0.714 253 K HN 0.118 nan 8.250 nan 0.000 0.447 254 D N 0.434 120.831 120.400 -0.005 0.000 2.309 254 D HA -0.112 4.528 4.640 -0.001 0.000 0.212 254 D C 1.092 177.410 176.300 0.030 0.000 0.968 254 D CA 1.055 55.058 54.000 0.006 0.000 0.882 254 D CB 0.101 40.896 40.800 -0.008 0.000 0.918 254 D HN 0.335 nan 8.370 nan 0.000 0.503 255 Q N -0.649 119.184 119.800 0.054 0.000 2.219 255 Q HA 0.295 4.635 4.340 -0.001 0.000 0.209 255 Q C 0.039 176.074 176.000 0.060 0.000 0.854 255 Q CA 0.016 55.847 55.803 0.047 0.000 0.960 255 Q CB 1.317 30.077 28.738 0.037 0.000 1.116 255 Q HN 0.185 nan 8.270 nan 0.000 0.500 256 L N -0.343 120.940 121.223 0.099 0.000 2.354 256 L HA 0.614 4.953 4.340 -0.001 0.000 0.264 256 L C -0.990 176.012 176.870 0.220 0.000 1.008 256 L CA -0.992 53.941 54.840 0.154 0.000 0.819 256 L CB 2.408 44.596 42.059 0.215 0.000 1.339 256 L HN -0.034 nan 8.230 nan 0.000 0.420 257 C N 0.390 119.819 119.300 0.214 0.000 2.782 257 C HA 0.467 4.926 4.460 -0.001 0.000 0.328 257 C C 0.122 175.114 174.990 0.004 0.000 1.145 257 C CA -1.015 58.117 59.018 0.191 0.000 1.358 257 C CB 1.981 29.777 27.740 0.093 0.000 1.841 257 C HN 0.866 nan 8.230 nan 0.000 0.477 258 S N 3.270 118.840 115.700 -0.216 0.000 2.565 258 S HA 0.614 5.084 4.470 -0.001 0.000 0.276 258 S C -0.300 174.192 174.600 -0.181 0.000 1.326 258 S CA -0.445 57.493 58.200 -0.436 0.000 1.045 258 S CB 0.386 63.160 63.200 -0.710 0.000 0.918 258 S HN 0.510 nan 8.310 nan 0.000 0.505 259 I N 3.403 123.880 120.570 -0.154 0.000 2.416 259 I HA 0.267 4.437 4.170 -0.001 0.000 0.288 259 I C -1.820 174.256 176.117 -0.068 0.000 1.051 259 I CA -2.752 58.494 61.300 -0.090 0.000 1.375 259 I CB 0.234 38.186 38.000 -0.080 0.000 1.407 259 I HN 0.542 nan 8.210 nan 0.000 0.516 260 P HA 0.210 nan 4.420 nan 0.000 0.218 260 P C -0.182 177.100 177.300 -0.029 0.000 1.793 260 P CA -0.198 62.883 63.100 -0.031 0.000 0.941 260 P CB -0.056 31.635 31.700 -0.015 0.000 1.919 261 L N 0.924 122.124 121.223 -0.037 0.000 2.456 261 L HA 0.072 4.412 4.340 -0.001 0.000 0.272 261 L C 1.623 178.470 176.870 -0.037 0.000 1.189 261 L CA 0.292 55.106 54.840 -0.044 0.000 0.846 261 L CB 0.182 42.207 42.059 -0.057 0.000 1.111 261 L HN 0.125 nan 8.230 nan 0.000 0.475 262 Q N 0.763 120.539 119.800 -0.039 0.000 2.220 262 Q HA 0.123 4.463 4.340 -0.001 0.000 0.205 262 Q C -0.844 175.142 176.000 -0.023 0.000 0.865 262 Q CA -0.196 55.593 55.803 -0.023 0.000 0.960 262 Q CB 0.611 29.342 28.738 -0.013 0.000 1.097 262 Q HN 0.564 nan 8.270 nan 0.000 0.493 263 D N 1.123 121.480 120.400 -0.072 0.000 2.249 263 D HA 0.290 4.930 4.640 -0.001 0.000 0.246 263 D C -0.373 175.917 176.300 -0.016 0.000 1.114 263 D CA -0.083 53.861 54.000 -0.094 0.000 0.854 263 D CB 1.342 41.872 40.800 -0.450 0.000 1.132 263 D HN 0.144 nan 8.370 nan 0.000 0.461 264 A N 3.139 126.032 122.820 0.121 0.000 2.477 264 A HA 0.385 4.705 4.320 -0.001 0.000 0.246 264 A C 0.115 177.784 177.584 0.142 0.000 1.078 264 A CA -0.080 52.024 52.037 0.111 0.000 0.770 264 A CB 0.176 19.239 19.000 0.106 0.000 1.011 264 A HN 0.585 nan 8.150 nan 0.000 0.494 265 L N 2.929 124.199 121.223 0.078 0.000 2.334 265 L HA 0.486 4.826 4.340 -0.001 0.000 0.270 265 L C -1.831 175.075 176.870 0.060 0.000 1.018 265 L CA -2.156 52.731 54.840 0.078 0.000 0.811 265 L CB 1.214 43.300 42.059 0.044 0.000 1.271 265 L HN 0.517 nan 8.230 nan 0.000 0.443 266 P HA 0.108 nan 4.420 nan 0.000 0.272 266 P C -1.260 176.047 177.300 0.011 0.000 1.240 266 P CA -0.367 62.755 63.100 0.036 0.000 0.791 266 P CB 0.476 32.206 31.700 0.049 0.000 0.978 267 N N 1.155 119.848 118.700 -0.011 0.000 2.746 267 N HA 0.244 4.984 4.740 -0.001 0.000 0.250 267 N C -2.591 172.876 175.510 -0.070 0.000 1.146 267 N CA -1.074 51.947 53.050 -0.050 0.000 0.828 267 N CB 1.009 39.452 38.487 -0.074 0.000 1.158 267 N HN 0.246 nan 8.380 nan 0.000 0.519 268 P HA 0.079 nan 4.420 nan 0.000 0.268 268 P C -0.230 176.993 177.300 -0.128 0.000 1.204 268 P CA 0.249 63.299 63.100 -0.084 0.000 0.768 268 P CB 0.616 32.284 31.700 -0.053 0.000 0.842 269 T N 4.278 118.737 114.554 -0.159 0.000 2.780 269 T HA 0.316 4.666 4.350 -0.001 0.000 0.294 269 T C 0.438 174.967 174.700 -0.286 0.000 0.949 269 T CA -0.248 61.682 62.100 -0.284 0.000 1.074 269 T CB 0.098 68.728 68.868 -0.396 0.000 0.910 269 T HN 0.134 nan 8.240 nan 0.000 0.501 270 I N 3.761 124.181 120.570 -0.250 0.000 2.365 270 I HA 0.366 4.536 4.170 -0.001 0.000 0.291 270 I C -0.282 175.683 176.117 -0.253 0.000 1.004 270 I CA -0.795 60.441 61.300 -0.106 0.000 1.311 270 I CB 0.286 38.319 38.000 0.056 0.000 1.401 270 I HN 0.616 nan 8.210 nan 0.000 0.491 271 Y N 3.778 124.088 120.300 0.016 0.000 2.562 271 Y HA 0.473 5.022 4.550 -0.001 0.000 0.343 271 Y C 0.166 176.083 175.900 0.028 0.000 1.025 271 Y CA -1.012 57.089 58.100 0.001 0.000 1.082 271 Y CB 1.815 40.250 38.460 -0.042 0.000 1.264 271 Y HN 0.170 nan 8.280 nan 0.000 0.478 272 V N 4.377 124.401 119.914 0.184 0.000 2.389 272 V HA 0.215 4.335 4.120 -0.001 0.000 0.264 272 V C -0.204 175.969 176.094 0.132 0.000 1.049 272 V CA -0.447 61.924 62.300 0.119 0.000 0.932 272 V CB -0.050 31.751 31.823 -0.036 0.000 1.011 272 V HN 0.477 nan 8.190 nan 0.000 0.475 273 L N 6.734 128.055 121.223 0.163 0.000 2.317 273 L HA 0.703 5.043 4.340 -0.001 0.000 0.281 273 L C 0.196 177.161 176.870 0.158 0.000 1.024 273 L CA -0.492 54.413 54.840 0.108 0.000 0.810 273 L CB 1.603 43.708 42.059 0.077 0.000 1.240 273 L HN 0.618 nan 8.230 nan 0.000 0.427 274 R N 1.398 121.969 120.500 0.119 0.000 2.817 274 R HA 0.453 4.793 4.340 -0.001 0.000 0.268 274 R C -0.938 175.430 176.300 0.114 0.000 1.027 274 R CA -1.123 55.059 56.100 0.138 0.000 0.928 274 R CB 2.292 32.667 30.300 0.125 0.000 1.228 274 R HN 0.465 nan 8.270 nan 0.000 0.469 275 R N 1.010 121.573 120.500 0.106 0.000 2.296 275 R HA 0.001 4.340 4.340 -0.001 0.000 0.323 275 R C 0.796 177.155 176.300 0.099 0.000 1.067 275 R CA 0.136 56.294 56.100 0.096 0.000 0.946 275 R CB 0.264 30.607 30.300 0.071 0.000 0.991 275 R HN 0.682 nan 8.270 nan 0.000 0.448 276 H N 3.268 122.352 119.070 0.023 0.000 2.352 276 H HA -0.164 4.391 4.556 -0.001 0.000 0.299 276 H C 1.106 176.443 175.328 0.015 0.000 1.097 276 H CA 2.535 58.591 56.048 0.014 0.000 1.311 276 H CB 0.296 30.060 29.762 0.003 0.000 1.377 276 H HN 0.822 nan 8.280 nan 0.000 0.504 277 D N 0.034 120.393 120.400 -0.069 0.000 2.363 277 D HA -0.049 4.590 4.640 -0.001 0.000 0.226 277 D C 0.156 176.402 176.300 -0.091 0.000 1.020 277 D CA 0.078 54.008 54.000 -0.118 0.000 0.892 277 D CB -0.540 40.255 40.800 -0.009 0.000 0.900 277 D HN 0.364 nan 8.370 nan 0.000 0.531 278 L N 1.697 122.884 121.223 -0.060 0.000 2.290 278 L HA 0.330 4.670 4.340 -0.001 0.000 0.284 278 L C -2.059 174.783 176.870 -0.047 0.000 1.078 278 L CA -1.973 52.849 54.840 -0.030 0.000 0.815 278 L CB 0.683 42.747 42.059 0.007 0.000 1.162 278 L HN -0.174 nan 8.230 nan 0.000 0.435 279 P HA 0.033 nan 4.420 nan 0.000 0.276 279 P C -0.257 177.039 177.300 -0.006 0.000 1.253 279 P CA -0.121 62.959 63.100 -0.034 0.000 0.766 279 P CB 1.421 33.105 31.700 -0.026 0.000 0.845 280 V N 4.927 124.837 119.914 -0.006 0.000 2.585 280 V HA 0.097 4.217 4.120 -0.001 0.000 0.296 280 V C 0.787 176.897 176.094 0.027 0.000 1.035 280 V CA 0.189 62.501 62.300 0.019 0.000 1.084 280 V CB 0.410 32.234 31.823 0.002 0.000 0.953 280 V HN 0.834 nan 8.190 nan 0.000 0.483 281 T N 5.227 119.811 114.554 0.049 0.000 2.898 281 T HA 0.282 4.632 4.350 -0.001 0.000 0.301 281 T C -1.651 173.086 174.700 0.062 0.000 1.049 281 T CA -0.976 61.154 62.100 0.050 0.000 1.095 281 T CB 0.975 69.883 68.868 0.066 0.000 0.976 281 T HN 0.581 nan 8.240 nan 0.000 0.539 282 P HA -0.105 nan 4.420 nan 0.000 0.216 282 P C 1.704 179.123 177.300 0.199 0.000 1.153 282 P CA 1.703 64.884 63.100 0.135 0.000 0.858 282 P CB -0.268 31.496 31.700 0.106 0.000 0.789 283 A N -0.144 122.799 122.820 0.205 0.000 1.877 283 A HA -0.131 4.189 4.320 -0.001 0.000 0.216 283 A C 2.335 179.960 177.584 0.068 0.000 1.186 283 A CA 2.202 54.336 52.037 0.163 0.000 0.620 283 A CB -1.632 17.515 19.000 0.246 0.000 0.822 283 A HN 0.193 nan 8.150 nan 0.000 0.443 284 A N -0.144 122.723 122.820 0.080 0.000 1.902 284 A HA 0.146 4.466 4.320 -0.001 0.000 0.217 284 A C 2.509 180.061 177.584 -0.053 0.000 1.181 284 A CA 2.143 54.218 52.037 0.064 0.000 0.623 284 A CB -1.049 18.051 19.000 0.168 0.000 0.818 284 A HN 1.104 nan 8.150 nan 0.000 0.443 285 A N -0.469 122.334 122.820 -0.027 0.000 1.940 285 A HA 0.076 4.396 4.320 -0.001 0.000 0.219 285 A C 2.399 179.954 177.584 -0.049 0.000 1.176 285 A CA 2.021 54.021 52.037 -0.061 0.000 0.631 285 A CB -1.367 17.630 19.000 -0.006 0.000 0.814 285 A HN 0.739 nan 8.150 nan 0.000 0.446 286 G N -0.338 108.469 108.800 0.012 0.000 2.402 286 G HA2 -0.110 3.849 3.960 -0.001 0.000 0.216 286 G HA3 -0.110 3.849 3.960 -0.001 0.000 0.216 286 G C 1.470 176.528 174.900 0.263 0.000 1.162 286 G CA 1.166 46.339 45.100 0.121 0.000 0.777 286 G HN 0.503 nan 8.290 nan 0.000 0.539 287 L N 0.823 122.084 121.223 0.064 0.000 2.056 287 L HA 0.112 4.452 4.340 -0.001 0.000 0.207 287 L C 2.635 179.432 176.870 -0.122 0.000 1.078 287 L CA 1.298 56.032 54.840 -0.177 0.000 0.749 287 L CB -0.495 41.104 42.059 -0.766 0.000 0.901 287 L HN 0.264 nan 8.230 nan 0.000 0.433 288 I N -0.486 119.913 120.570 -0.286 0.000 2.226 288 I HA -0.317 3.852 4.170 -0.001 0.000 0.245 288 I C 2.737 178.753 176.117 -0.168 0.000 1.100 288 I CA 1.550 62.621 61.300 -0.381 0.000 1.374 288 I CB -0.422 37.255 38.000 -0.539 0.000 1.057 288 I HN 0.340 nan 8.210 nan 0.000 0.413 289 R N 0.531 120.953 120.500 -0.129 0.000 2.103 289 R HA -0.232 4.108 4.340 -0.001 0.000 0.242 289 R C 2.177 178.405 176.300 -0.118 0.000 1.142 289 R CA 2.109 58.112 56.100 -0.162 0.000 0.960 289 R CB -0.461 29.687 30.300 -0.252 0.000 0.858 289 R HN 0.355 nan 8.270 nan 0.000 0.439 290 W N 0.524 121.870 121.300 0.078 0.000 2.388 290 W HA -0.017 4.643 4.660 -0.001 0.000 0.294 290 W C 2.070 178.698 176.519 0.182 0.000 1.212 290 W CA 0.473 57.918 57.345 0.166 0.000 1.271 290 W CB -0.054 29.562 29.460 0.260 0.000 1.126 290 W HN 0.078 nan 8.180 nan 0.000 0.535 291 I N -0.063 120.679 120.570 0.287 0.000 2.179 291 I HA -0.348 3.821 4.170 -0.001 0.000 0.242 291 I C 2.604 178.788 176.117 0.112 0.000 1.088 291 I CA 1.154 62.554 61.300 0.166 0.000 1.357 291 I CB -0.718 37.292 38.000 0.017 0.000 1.051 291 I HN 0.002 nan 8.210 nan 0.000 0.409 292 Q N -0.077 119.749 119.800 0.044 0.000 2.096 292 Q HA -0.301 4.039 4.340 -0.001 0.000 0.204 292 Q C 2.198 178.217 176.000 0.032 0.000 0.982 292 Q CA 2.037 57.849 55.803 0.015 0.000 0.850 292 Q CB -0.698 28.023 28.738 -0.028 0.000 0.901 292 Q HN 0.613 nan 8.270 nan 0.000 0.422 293 H N 0.128 119.167 119.070 -0.052 0.000 2.352 293 H HA -0.127 4.428 4.556 -0.001 0.000 0.299 293 H C 1.588 176.833 175.328 -0.139 0.000 1.097 293 H CA 1.854 57.823 56.048 -0.132 0.000 1.311 293 H CB 0.038 29.672 29.762 -0.213 0.000 1.377 293 H HN 0.287 nan 8.280 nan 0.000 0.504 294 H N -0.978 118.073 119.070 -0.032 0.000 2.551 294 H HA 0.335 4.891 4.556 -0.001 0.000 0.266 294 H C 1.126 176.380 175.328 -0.123 0.000 0.964 294 H CA 0.755 56.733 56.048 -0.117 0.000 1.180 294 H CB 0.148 29.924 29.762 0.023 0.000 1.408 294 H HN 0.463 nan 8.280 nan 0.000 0.563 295 A N 1.250 124.065 122.820 -0.008 0.000 2.579 295 A HA 0.320 4.640 4.320 -0.001 0.000 0.273 295 A C 0.251 177.854 177.584 0.031 0.000 1.363 295 A CA -0.152 51.842 52.037 -0.073 0.000 0.953 295 A CB -0.921 18.054 19.000 -0.042 0.000 1.034 295 A HN 0.236 nan 8.150 nan 0.000 0.536 296 L N 0.000 121.219 121.223 -0.007 0.000 2.949 296 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 296 L CA 0.000 54.859 54.840 0.032 0.000 0.813 296 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502