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_I 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 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 L N 2.214 123.452 121.223 0.024 0.000 2.540 2 L HA 0.013 4.353 4.340 0.000 0.000 0.276 2 L C 0.911 177.802 176.870 0.035 0.000 1.212 2 L CA 0.119 54.975 54.840 0.027 0.000 0.893 2 L CB 0.178 42.253 42.059 0.027 0.000 1.138 2 L HN 0.757 nan 8.230 nan 0.000 0.491 3 K N 2.271 122.694 120.400 0.039 0.000 2.103 3 K HA -0.213 4.107 4.320 0.000 0.000 0.207 3 K C 1.748 178.385 176.600 0.061 0.000 1.048 3 K CA 1.147 57.467 56.287 0.055 0.000 0.930 3 K CB -0.093 32.444 32.500 0.061 0.000 0.716 3 K HN 0.438 nan 8.250 nan 0.000 0.444 4 L N 1.576 122.827 121.223 0.047 0.000 2.131 4 L HA -0.190 4.150 4.340 0.000 0.000 0.210 4 L C 2.230 179.126 176.870 0.044 0.000 1.092 4 L CA 1.632 56.498 54.840 0.044 0.000 0.759 4 L CB -0.267 41.811 42.059 0.033 0.000 0.903 4 L HN 0.189 nan 8.230 nan 0.000 0.435 5 Q N -1.538 118.286 119.800 0.041 0.000 2.084 5 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 5 Q C 1.952 177.979 176.000 0.044 0.000 0.978 5 Q CA 2.236 58.062 55.803 0.039 0.000 0.844 5 Q CB -0.080 28.679 28.738 0.035 0.000 0.898 5 Q HN 0.525 nan 8.270 nan 0.000 0.426 6 T N 1.203 115.787 114.554 0.050 0.000 2.746 6 T HA -0.102 4.248 4.350 0.000 0.000 0.267 6 T C 1.817 176.567 174.700 0.083 0.000 1.039 6 T CA 0.846 62.981 62.100 0.058 0.000 1.142 6 T CB -0.146 68.756 68.868 0.056 0.000 0.866 6 T HN 0.195 nan 8.240 nan 0.000 0.444 7 L N 0.644 121.926 121.223 0.098 0.000 2.027 7 L HA -0.127 4.213 4.340 0.000 0.000 0.206 7 L C 2.900 179.816 176.870 0.077 0.000 1.074 7 L CA 1.429 56.339 54.840 0.117 0.000 0.745 7 L CB -0.672 41.444 42.059 0.097 0.000 0.898 7 L HN 0.304 nan 8.230 nan 0.000 0.433 8 Q N -0.117 119.715 119.800 0.053 0.000 2.135 8 Q HA -0.201 4.139 4.340 0.000 0.000 0.204 8 Q C 2.422 178.444 176.000 0.036 0.000 0.981 8 Q CA 1.706 57.532 55.803 0.038 0.000 0.856 8 Q CB -0.273 28.483 28.738 0.030 0.000 0.902 8 Q HN 0.557 nan 8.270 nan 0.000 0.425 9 A N 0.680 123.523 122.820 0.040 0.000 1.902 9 A HA -0.155 4.165 4.320 0.000 0.000 0.217 9 A C 2.047 179.656 177.584 0.041 0.000 1.181 9 A CA 1.039 53.096 52.037 0.033 0.000 0.623 9 A CB -0.635 18.384 19.000 0.030 0.000 0.818 9 A HN 0.296 nan 8.150 nan 0.000 0.443 10 L N -0.504 120.757 121.223 0.064 0.000 2.046 10 L HA -0.190 4.150 4.340 0.000 0.000 0.208 10 L C 2.476 179.387 176.870 0.068 0.000 1.077 10 L CA 1.266 56.154 54.840 0.080 0.000 0.747 10 L CB -0.471 41.670 42.059 0.138 0.000 0.896 10 L HN 0.398 nan 8.230 nan 0.000 0.432 11 I N -1.065 119.541 120.570 0.059 0.000 2.208 11 I HA -0.406 3.764 4.170 0.000 0.000 0.245 11 I C 2.804 178.938 176.117 0.027 0.000 1.097 11 I CA 1.314 62.637 61.300 0.040 0.000 1.363 11 I CB -0.466 37.551 38.000 0.028 0.000 1.051 11 I HN 0.447 nan 8.210 nan 0.000 0.413 12 C N 1.125 120.438 119.300 0.023 0.000 2.440 12 C HA -0.107 4.353 4.460 0.000 0.000 0.278 12 C C 2.744 177.742 174.990 0.013 0.000 1.295 12 C CA 0.577 59.602 59.018 0.012 0.000 1.738 12 C CB -0.894 26.849 27.740 0.004 0.000 1.987 12 C HN 0.392 nan 8.230 nan 0.000 0.492 13 I N 0.691 121.273 120.570 0.020 0.000 2.226 13 I HA -0.201 3.969 4.170 0.000 0.000 0.245 13 I C 2.630 178.760 176.117 0.021 0.000 1.100 13 I CA 2.129 63.442 61.300 0.020 0.000 1.374 13 I CB -0.721 37.295 38.000 0.027 0.000 1.057 13 I HN 0.501 nan 8.210 nan 0.000 0.413 14 E N 1.127 121.344 120.200 0.028 0.000 2.118 14 E HA -0.309 4.041 4.350 0.000 0.000 0.195 14 E C 2.078 178.688 176.600 0.016 0.000 0.992 14 E CA 1.610 58.025 56.400 0.025 0.000 0.804 14 E CB 0.002 29.721 29.700 0.031 0.000 0.741 14 E HN 0.546 nan 8.360 nan 0.000 0.458 15 E N 0.000 120.208 120.200 0.013 0.000 2.051 15 E HA -0.127 4.223 4.350 0.000 0.000 0.189 15 E C 2.057 178.660 176.600 0.004 0.000 0.979 15 E CA 1.451 57.855 56.400 0.007 0.000 0.803 15 E CB 0.263 29.965 29.700 0.005 0.000 0.761 15 E HN 0.288 nan 8.360 nan 0.000 0.451 16 V N -3.154 116.762 119.914 0.004 0.000 3.590 16 V HA 0.429 4.549 4.120 0.000 0.000 0.265 16 V C 1.305 177.401 176.094 0.003 0.000 1.239 16 V CA 0.618 62.919 62.300 0.001 0.000 1.117 16 V CB 0.195 32.015 31.823 -0.004 0.000 0.818 16 V HN 0.366 nan 8.190 nan 0.000 0.451 17 G N 0.255 109.059 108.800 0.006 0.000 2.147 17 G HA2 -0.205 3.755 3.960 0.000 0.000 0.244 17 G HA3 -0.205 3.755 3.960 0.000 0.000 0.244 17 G C 0.165 175.069 174.900 0.007 0.000 1.005 17 G CA 0.620 45.724 45.100 0.007 0.000 0.713 17 G HN 1.590 nan 8.290 nan 0.000 0.515 18 S N -1.426 114.278 115.700 0.006 0.000 2.592 18 S HA 0.531 5.001 4.470 0.000 0.000 0.275 18 S C 0.816 175.419 174.600 0.005 0.000 1.169 18 S CA 0.210 58.413 58.200 0.005 0.000 0.958 18 S CB 1.372 64.573 63.200 0.001 0.000 1.095 18 S HN 1.012 nan 8.310 nan 0.000 0.471 19 L N 5.328 126.555 121.223 0.006 0.000 2.056 19 L HA 0.045 4.385 4.340 0.000 0.000 0.207 19 L C 2.517 179.389 176.870 0.003 0.000 1.078 19 L CA 1.309 56.153 54.840 0.006 0.000 0.749 19 L CB -0.206 41.858 42.059 0.007 0.000 0.901 19 L HN 0.773 nan 8.230 nan 0.000 0.433 20 R N -0.239 120.262 120.500 0.002 0.000 2.081 20 R HA -0.135 4.205 4.340 0.000 0.000 0.235 20 R C 2.322 178.619 176.300 -0.005 0.000 1.131 20 R CA 1.321 57.422 56.100 0.000 0.000 0.960 20 R CB -0.617 29.684 30.300 0.002 0.000 0.856 20 R HN 0.502 nan 8.270 nan 0.000 0.436 21 A N 1.309 124.125 122.820 -0.006 0.000 1.930 21 A HA -0.074 4.246 4.320 0.000 0.000 0.217 21 A C 2.375 179.946 177.584 -0.022 0.000 1.175 21 A CA 1.583 53.612 52.037 -0.014 0.000 0.627 21 A CB -0.566 18.428 19.000 -0.011 0.000 0.815 21 A HN 0.393 nan 8.150 nan 0.000 0.443 22 A N -0.058 122.753 122.820 -0.015 0.000 1.898 22 A HA 0.179 4.500 4.320 0.000 0.000 0.216 22 A C 2.511 180.079 177.584 -0.027 0.000 1.181 22 A CA 2.006 54.032 52.037 -0.019 0.000 0.620 22 A CB -1.042 17.956 19.000 -0.004 0.000 0.819 22 A HN 1.045 nan 8.150 nan 0.000 0.442 23 A N -1.087 121.724 122.820 -0.015 0.000 1.883 23 A HA -0.224 4.096 4.320 0.000 0.000 0.217 23 A C 2.145 179.710 177.584 -0.031 0.000 1.186 23 A CA 1.799 53.828 52.037 -0.012 0.000 0.624 23 A CB -0.517 18.484 19.000 0.002 0.000 0.822 23 A HN 0.492 nan 8.150 nan 0.000 0.444 24 Q N -0.709 119.069 119.800 -0.037 0.000 2.084 24 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 24 Q C 2.207 178.109 176.000 -0.163 0.000 0.978 24 Q CA 1.530 57.301 55.803 -0.054 0.000 0.844 24 Q CB -0.578 28.141 28.738 -0.031 0.000 0.898 24 Q HN 0.746 nan 8.270 nan 0.000 0.426 25 L N 0.059 121.189 121.223 -0.155 0.000 2.046 25 L HA -0.114 4.226 4.340 0.000 0.000 0.208 25 L C 1.841 178.512 176.870 -0.331 0.000 1.077 25 L CA 0.980 55.693 54.840 -0.212 0.000 0.747 25 L CB -0.059 41.935 42.059 -0.108 0.000 0.896 25 L HN 0.154 nan 8.230 nan 0.000 0.432 26 L N -1.088 120.012 121.223 -0.205 0.000 2.591 26 L HA 0.030 4.370 4.340 0.000 0.000 0.228 26 L C 0.167 176.996 176.870 -0.068 0.000 1.133 26 L CA 0.024 54.785 54.840 -0.132 0.000 0.880 26 L CB -0.633 41.404 42.059 -0.036 0.000 1.033 26 L HN 0.381 nan 8.230 nan 0.000 0.450 27 H N -1.048 118.029 119.070 0.010 0.000 2.756 27 H HA -0.146 4.410 4.556 0.000 0.000 0.315 27 H C -0.375 174.959 175.328 0.010 0.000 1.210 27 H CA -0.055 55.998 56.048 0.009 0.000 1.150 27 H CB -1.814 27.953 29.762 0.008 0.000 1.463 27 H HN 0.255 nan 8.280 nan 0.000 0.427 28 L N -0.244 121.025 121.223 0.076 0.000 2.330 28 L HA 0.395 4.735 4.340 0.000 0.000 0.271 28 L C 0.755 177.651 176.870 0.043 0.000 1.013 28 L CA -0.867 54.006 54.840 0.054 0.000 0.816 28 L CB 1.800 43.880 42.059 0.034 0.000 1.287 28 L HN 0.219 nan 8.230 nan 0.000 0.435 29 S N 0.784 116.505 115.700 0.036 0.000 2.525 29 S HA 0.019 4.489 4.470 0.000 0.000 0.285 29 S C 0.900 175.512 174.600 0.019 0.000 1.283 29 S CA -0.146 58.070 58.200 0.026 0.000 1.072 29 S CB 0.696 63.909 63.200 0.022 0.000 0.867 29 S HN 0.707 nan 8.310 nan 0.000 0.492 30 Q N 4.983 124.793 119.800 0.016 0.000 2.030 30 Q HA -0.081 4.259 4.340 0.000 0.000 0.204 30 Q C -0.547 175.459 176.000 0.009 0.000 0.986 30 Q CA 1.716 57.525 55.803 0.011 0.000 0.843 30 Q CB -0.923 27.821 28.738 0.010 0.000 0.904 30 Q HN 0.678 nan 8.270 nan 0.000 0.420 31 P HA -0.164 nan 4.420 nan 0.000 0.216 31 P C 0.876 178.179 177.300 0.006 0.000 1.150 31 P CA 1.888 64.991 63.100 0.006 0.000 0.837 31 P CB -0.076 31.627 31.700 0.006 0.000 0.786 32 A N 0.103 122.929 122.820 0.009 0.000 1.883 32 A HA -0.183 4.137 4.320 0.000 0.000 0.217 32 A C 2.249 179.838 177.584 0.009 0.000 1.186 32 A CA 1.799 53.842 52.037 0.010 0.000 0.624 32 A CB -1.671 17.337 19.000 0.013 0.000 0.822 32 A HN 0.200 nan 8.150 nan 0.000 0.444 33 L N -0.223 121.006 121.223 0.011 0.000 2.056 33 L HA -0.078 4.262 4.340 0.000 0.000 0.207 33 L C 2.567 179.441 176.870 0.006 0.000 1.078 33 L CA 2.559 57.406 54.840 0.011 0.000 0.749 33 L CB -0.833 41.234 42.059 0.013 0.000 0.901 33 L HN 0.357 nan 8.230 nan 0.000 0.433 34 S N -0.632 115.071 115.700 0.004 0.000 2.359 34 S HA -0.222 4.248 4.470 0.000 0.000 0.224 34 S C 2.166 176.763 174.600 -0.004 0.000 1.035 34 S CA 1.453 59.653 58.200 -0.000 0.000 1.018 34 S CB -0.535 62.665 63.200 0.000 0.000 0.876 34 S HN 0.670 nan 8.310 nan 0.000 0.448 35 A N 1.194 124.012 122.820 -0.003 0.000 1.933 35 A HA 0.217 4.537 4.320 0.000 0.000 0.218 35 A C 2.458 180.037 177.584 -0.009 0.000 1.175 35 A CA 1.849 53.882 52.037 -0.006 0.000 0.628 35 A CB -1.324 17.674 19.000 -0.004 0.000 0.814 35 A HN 0.780 nan 8.150 nan 0.000 0.444 36 A N -0.159 122.659 122.820 -0.004 0.000 1.902 36 A HA -0.062 4.258 4.320 0.000 0.000 0.217 36 A C 2.112 179.688 177.584 -0.013 0.000 1.181 36 A CA 1.525 53.560 52.037 -0.003 0.000 0.623 36 A CB -0.537 18.468 19.000 0.007 0.000 0.818 36 A HN 0.495 nan 8.150 nan 0.000 0.443 37 I N -0.997 119.565 120.570 -0.014 0.000 2.286 37 I HA -0.239 3.932 4.170 0.000 0.000 0.245 37 I C 2.718 178.807 176.117 -0.047 0.000 1.104 37 I CA 1.584 62.867 61.300 -0.029 0.000 1.397 37 I CB -0.242 37.748 38.000 -0.017 0.000 1.072 37 I HN 0.410 nan 8.210 nan 0.000 0.417 38 Q N 1.184 120.963 119.800 -0.035 0.000 2.077 38 Q HA -0.308 4.032 4.340 0.000 0.000 0.206 38 Q C 2.154 178.124 176.000 -0.049 0.000 0.989 38 Q CA 2.019 57.797 55.803 -0.041 0.000 0.853 38 Q CB -0.347 28.374 28.738 -0.028 0.000 0.907 38 Q HN 0.472 nan 8.270 nan 0.000 0.418 39 Q N -0.909 118.867 119.800 -0.040 0.000 2.124 39 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 39 Q C 1.955 177.920 176.000 -0.058 0.000 0.977 39 Q CA 1.400 57.178 55.803 -0.040 0.000 0.850 39 Q CB -0.184 28.538 28.738 -0.026 0.000 0.901 39 Q HN 0.475 nan 8.270 nan 0.000 0.429 40 L N 1.235 122.416 121.223 -0.070 0.000 2.017 40 L HA -0.163 4.177 4.340 0.000 0.000 0.208 40 L C 1.808 178.582 176.870 -0.161 0.000 1.073 40 L CA 1.946 56.719 54.840 -0.111 0.000 0.745 40 L CB -0.457 41.528 42.059 -0.125 0.000 0.894 40 L HN 0.216 nan 8.230 nan 0.000 0.432 41 E N -0.478 119.630 120.200 -0.153 0.000 2.085 41 E HA -0.240 4.110 4.350 0.000 0.000 0.194 41 E C 1.781 178.300 176.600 -0.135 0.000 0.994 41 E CA 1.390 57.694 56.400 -0.161 0.000 0.801 41 E CB -0.234 29.392 29.700 -0.122 0.000 0.743 41 E HN 0.583 nan 8.360 nan 0.000 0.453 42 D N 0.810 121.150 120.400 -0.100 0.000 2.117 42 D HA -0.156 4.485 4.640 0.000 0.000 0.197 42 D C 1.757 178.007 176.300 -0.083 0.000 0.987 42 D CA 1.070 55.021 54.000 -0.083 0.000 0.829 42 D CB -0.200 40.565 40.800 -0.060 0.000 0.961 42 D HN 0.293 nan 8.370 nan 0.000 0.460 43 E N 0.217 120.368 120.200 -0.081 0.000 2.072 43 E HA -0.068 4.282 4.350 0.000 0.000 0.191 43 E C 2.222 178.773 176.600 -0.083 0.000 0.985 43 E CA 0.458 56.816 56.400 -0.069 0.000 0.801 43 E CB -0.069 29.599 29.700 -0.054 0.000 0.750 43 E HN 0.253 nan 8.360 nan 0.000 0.452 44 L N 0.449 121.598 121.223 -0.122 0.000 2.478 44 L HA -0.012 4.328 4.340 0.000 0.000 0.223 44 L C 0.504 177.284 176.870 -0.150 0.000 1.140 44 L CA 0.400 55.158 54.840 -0.137 0.000 0.842 44 L CB -0.233 41.696 42.059 -0.217 0.000 0.953 44 L HN 0.059 nan 8.230 nan 0.000 0.452 45 K N -0.489 119.821 120.400 -0.150 0.000 3.071 45 K HA -0.185 4.135 4.320 0.000 0.000 0.265 45 K C -0.129 176.312 176.600 -0.266 0.000 1.060 45 K CA 0.419 56.607 56.287 -0.165 0.000 0.767 45 K CB -1.626 30.799 32.500 -0.125 0.000 1.241 45 K HN 0.431 nan 8.250 nan 0.000 0.486 46 A N -0.273 122.361 122.820 -0.311 0.000 2.604 46 A HA 0.642 4.962 4.320 0.000 0.000 0.295 46 A C -2.926 174.486 177.584 -0.285 0.000 1.067 46 A CA -1.356 50.395 52.037 -0.477 0.000 0.683 46 A CB 1.455 19.864 19.000 -0.984 0.000 1.281 46 A HN -0.099 nan 8.150 nan 0.000 0.407 47 P HA 0.462 nan 4.420 nan 0.000 0.279 47 P C 0.266 177.586 177.300 0.034 0.000 1.239 47 P CA -0.266 62.803 63.100 -0.053 0.000 0.789 47 P CB 0.741 32.446 31.700 0.008 0.000 0.933 48 L N 1.222 122.442 121.223 -0.004 0.000 2.416 48 L HA 0.225 4.565 4.340 0.000 0.000 0.216 48 L C 0.681 177.589 176.870 0.062 0.000 1.098 48 L CA 0.560 55.419 54.840 0.032 0.000 0.840 48 L CB -0.103 41.924 42.059 -0.052 0.000 0.981 48 L HN 0.270 nan 8.230 nan 0.000 0.462 49 L N -0.383 120.866 121.223 0.042 0.000 2.370 49 L HA 0.603 4.943 4.340 0.000 0.000 0.266 49 L C -1.051 175.842 176.870 0.039 0.000 1.002 49 L CA -0.631 54.232 54.840 0.038 0.000 0.818 49 L CB 3.073 45.145 42.059 0.022 0.000 1.325 49 L HN -0.353 nan 8.230 nan 0.000 0.418 50 V N 2.293 122.228 119.914 0.035 0.000 2.709 50 V HA 0.555 4.675 4.120 0.000 0.000 0.308 50 V C -0.554 175.552 176.094 0.021 0.000 1.062 50 V CA -0.628 61.690 62.300 0.030 0.000 0.901 50 V CB 2.253 34.097 31.823 0.035 0.000 1.003 50 V HN 0.808 nan 8.190 nan 0.000 0.425 51 R N 3.618 124.128 120.500 0.016 0.000 2.490 51 R HA 0.640 4.980 4.340 0.000 0.000 0.280 51 R C 0.008 176.315 176.300 0.011 0.000 1.077 51 R CA 0.774 56.881 56.100 0.012 0.000 1.065 51 R CB 0.987 31.293 30.300 0.009 0.000 1.003 51 R HN 1.030 nan 8.270 nan 0.000 0.470 52 T N -0.086 114.474 114.554 0.009 0.000 2.888 52 T HA 0.457 4.807 4.350 0.000 0.000 0.288 52 T C 1.060 175.764 174.700 0.006 0.000 1.063 52 T CA -0.333 61.771 62.100 0.008 0.000 1.010 52 T CB 1.446 70.319 68.868 0.007 0.000 1.214 52 T HN 0.485 nan 8.240 nan 0.000 0.533 53 K N -0.190 120.213 120.400 0.005 0.000 2.148 53 K HA 0.078 4.398 4.320 0.000 0.000 0.204 53 K C 2.776 179.378 176.600 0.004 0.000 1.050 53 K CA 2.059 58.349 56.287 0.004 0.000 0.942 53 K CB -1.732 30.770 32.500 0.003 0.000 0.724 53 K HN 0.870 nan 8.250 nan 0.000 0.446 54 R N -0.238 120.264 120.500 0.004 0.000 2.070 54 R HA 0.294 4.634 4.340 0.000 0.000 0.233 54 R C 2.365 178.668 176.300 0.004 0.000 1.137 54 R CA 2.532 58.634 56.100 0.004 0.000 0.945 54 R CB -1.046 29.256 30.300 0.004 0.000 0.845 54 R HN 1.113 nan 8.270 nan 0.000 0.430 55 G N -2.287 106.516 108.800 0.005 0.000 2.445 55 G HA2 0.363 4.323 3.960 0.000 0.000 0.104 55 G HA3 0.363 4.323 3.960 0.000 0.000 0.104 55 G C -0.469 174.435 174.900 0.008 0.000 0.958 55 G CA 0.617 45.721 45.100 0.006 0.000 1.324 55 G HN 1.357 nan 8.290 nan 0.000 0.549 56 V N -1.441 118.478 119.914 0.010 0.000 3.007 56 V HA 0.944 5.064 4.120 0.000 0.000 0.311 56 V C -0.510 175.593 176.094 0.015 0.000 1.120 56 V CA -0.418 61.890 62.300 0.013 0.000 0.980 56 V CB 1.440 33.272 31.823 0.015 0.000 1.033 56 V HN 0.844 nan 8.190 nan 0.000 0.429 57 S N 2.184 117.895 115.700 0.019 0.000 2.634 57 S HA 0.768 5.238 4.470 0.000 0.000 0.296 57 S C -0.513 174.105 174.600 0.030 0.000 1.104 57 S CA -0.821 57.391 58.200 0.021 0.000 0.920 57 S CB 1.679 64.889 63.200 0.015 0.000 1.111 57 S HN 0.799 nan 8.310 nan 0.000 0.493 58 L N 2.365 123.609 121.223 0.035 0.000 2.426 58 L HA 0.274 4.614 4.340 0.000 0.000 0.271 58 L C 1.242 178.138 176.870 0.043 0.000 1.169 58 L CA -0.428 54.442 54.840 0.051 0.000 0.836 58 L CB 0.383 42.478 42.059 0.059 0.000 1.112 58 L HN 0.794 nan 8.230 nan 0.000 0.465 59 T N -1.660 112.934 114.554 0.066 0.000 2.732 59 T HA 0.062 4.412 4.350 0.000 0.000 0.287 59 T C 1.355 176.045 174.700 -0.015 0.000 0.993 59 T CA -0.218 61.913 62.100 0.052 0.000 0.966 59 T CB 0.993 69.961 68.868 0.166 0.000 1.047 59 T HN 0.731 nan 8.240 nan 0.000 0.527 60 S N 0.406 116.008 115.700 -0.164 0.000 2.370 60 S HA -0.165 4.305 4.470 0.000 0.000 0.226 60 S C 1.722 176.172 174.600 -0.251 0.000 1.033 60 S CA 1.111 59.144 58.200 -0.280 0.000 1.011 60 S CB -1.195 61.718 63.200 -0.478 0.000 0.852 60 S HN 0.641 nan 8.310 nan 0.000 0.457 61 F N 2.738 122.716 119.950 0.045 0.000 2.134 61 F HA 0.176 4.703 4.527 0.000 0.000 0.299 61 F C 2.914 178.779 175.800 0.109 0.000 1.097 61 F CA 0.607 58.645 58.000 0.064 0.000 1.264 61 F CB -1.355 37.661 39.000 0.027 0.000 1.001 61 F HN 0.372 nan 8.300 nan 0.000 0.479 62 G N -0.723 108.226 108.800 0.248 0.000 2.422 62 G HA2 -0.210 3.750 3.960 0.000 0.000 0.218 62 G HA3 -0.210 3.750 3.960 0.000 0.000 0.218 62 G C 1.516 176.538 174.900 0.203 0.000 1.146 62 G CA 0.555 45.787 45.100 0.219 0.000 0.769 62 G HN 0.350 nan 8.290 nan 0.000 0.547 63 Q N 0.205 120.075 119.800 0.116 0.000 2.079 63 Q HA 0.054 4.394 4.340 0.000 0.000 0.200 63 Q C 3.016 179.067 176.000 0.084 0.000 0.974 63 Q CA 1.268 57.115 55.803 0.073 0.000 0.840 63 Q CB -0.262 28.487 28.738 0.019 0.000 0.898 63 Q HN 0.462 nan 8.270 nan 0.000 0.430 64 A N 0.567 123.455 122.820 0.114 0.000 1.877 64 A HA -0.207 4.113 4.320 0.000 0.000 0.216 64 A C 1.896 179.617 177.584 0.228 0.000 1.186 64 A CA 1.279 53.398 52.037 0.137 0.000 0.620 64 A CB -0.851 18.254 19.000 0.175 0.000 0.822 64 A HN 0.456 nan 8.150 nan 0.000 0.443 65 F N -0.382 119.672 119.950 0.172 0.000 2.171 65 F HA -0.162 4.365 4.527 0.000 0.000 0.300 65 F C 2.138 178.034 175.800 0.159 0.000 1.090 65 F CA 2.140 60.268 58.000 0.213 0.000 1.293 65 F CB -0.207 38.879 39.000 0.144 0.000 1.013 65 F HN 0.256 nan 8.300 nan 0.000 0.486 66 M N 0.917 120.606 119.600 0.148 0.000 2.213 66 M HA -0.184 4.296 4.480 0.000 0.000 0.263 66 M C 1.892 178.140 176.300 -0.087 0.000 1.062 66 M CA 1.720 57.037 55.300 0.028 0.000 1.105 66 M CB -0.555 32.091 32.600 0.077 0.000 1.385 66 M HN 0.047 nan 8.290 nan 0.000 0.417 67 K N -1.149 119.178 120.400 -0.121 0.000 2.063 67 K HA -0.187 4.133 4.320 0.000 0.000 0.208 67 K C 2.004 178.437 176.600 -0.279 0.000 1.048 67 K CA 1.570 57.730 56.287 -0.211 0.000 0.928 67 K CB -0.591 31.742 32.500 -0.278 0.000 0.713 67 K HN 0.535 nan 8.250 nan 0.000 0.442 68 H N 0.284 119.229 119.070 -0.208 0.000 2.357 68 H HA -0.003 4.553 4.556 0.000 0.000 0.301 68 H C 2.259 177.401 175.328 -0.309 0.000 1.082 68 H CA 1.354 57.245 56.048 -0.263 0.000 1.342 68 H CB -0.241 29.313 29.762 -0.347 0.000 1.389 68 H HN 0.259 nan 8.280 nan 0.000 0.511 69 A N 1.759 124.385 122.820 -0.322 0.000 1.908 69 A HA -0.220 4.100 4.320 0.000 0.000 0.218 69 A C 2.527 180.052 177.584 -0.098 0.000 1.181 69 A CA 1.625 53.517 52.037 -0.240 0.000 0.627 69 A CB -0.480 18.412 19.000 -0.180 0.000 0.818 69 A HN 0.331 nan 8.150 nan 0.000 0.445 70 R N -0.714 119.736 120.500 -0.084 0.000 2.075 70 R HA -0.013 4.327 4.340 0.000 0.000 0.232 70 R C 2.086 178.358 176.300 -0.046 0.000 1.126 70 R CA 1.373 57.443 56.100 -0.050 0.000 0.963 70 R CB -0.511 29.761 30.300 -0.047 0.000 0.858 70 R HN 0.513 nan 8.270 nan 0.000 0.435 71 L N 0.339 121.527 121.223 -0.060 0.000 2.046 71 L HA -0.193 4.147 4.340 0.000 0.000 0.208 71 L C 2.331 179.185 176.870 -0.026 0.000 1.077 71 L CA 1.310 56.126 54.840 -0.040 0.000 0.747 71 L CB -0.340 41.695 42.059 -0.040 0.000 0.896 71 L HN 0.174 nan 8.230 nan 0.000 0.432 72 I N -1.258 119.293 120.570 -0.032 0.000 2.252 72 I HA -0.234 3.937 4.170 0.000 0.000 0.245 72 I C 2.403 178.514 176.117 -0.010 0.000 1.102 72 I CA 0.847 62.135 61.300 -0.021 0.000 1.385 72 I CB -0.193 37.787 38.000 -0.032 0.000 1.064 72 I HN -0.025 nan 8.210 nan 0.000 0.414 73 V N 0.434 120.341 119.914 -0.012 0.000 2.343 73 V HA -0.284 3.836 4.120 0.000 0.000 0.247 73 V C 2.504 178.598 176.094 0.000 0.000 1.051 73 V CA 2.470 64.770 62.300 0.000 0.000 1.036 73 V CB -0.887 30.938 31.823 0.003 0.000 0.654 73 V HN 0.465 nan 8.190 nan 0.000 0.451 74 T N -0.636 113.915 114.554 -0.005 0.000 2.746 74 T HA -0.230 4.120 4.350 0.000 0.000 0.267 74 T C 1.922 176.621 174.700 -0.001 0.000 1.039 74 T CA 1.809 63.907 62.100 -0.004 0.000 1.142 74 T CB -0.207 68.656 68.868 -0.009 0.000 0.866 74 T HN 0.450 nan 8.240 nan 0.000 0.444 75 E N 1.036 121.235 120.200 -0.003 0.000 2.106 75 E HA -0.056 4.294 4.350 0.000 0.000 0.192 75 E C 2.392 178.995 176.600 0.004 0.000 0.984 75 E CA 1.028 57.429 56.400 0.000 0.000 0.806 75 E CB -0.300 29.400 29.700 -0.001 0.000 0.750 75 E HN 0.339 nan 8.360 nan 0.000 0.458 76 S N -0.088 115.615 115.700 0.006 0.000 2.368 76 S HA -0.140 4.330 4.470 0.000 0.000 0.224 76 S C 1.910 176.517 174.600 0.012 0.000 1.029 76 S CA 1.196 59.402 58.200 0.010 0.000 0.988 76 S CB -0.259 62.948 63.200 0.012 0.000 0.838 76 S HN 0.271 nan 8.310 nan 0.000 0.462 77 R N 1.239 121.745 120.500 0.011 0.000 2.075 77 R HA 0.027 4.367 4.340 0.000 0.000 0.232 77 R C 2.403 178.711 176.300 0.013 0.000 1.126 77 R CA 1.054 57.162 56.100 0.013 0.000 0.963 77 R CB -0.106 30.201 30.300 0.012 0.000 0.858 77 R HN 0.261 nan 8.270 nan 0.000 0.435 78 R N 0.010 120.516 120.500 0.010 0.000 2.091 78 R HA -0.108 4.232 4.340 0.000 0.000 0.238 78 R C 2.362 178.669 176.300 0.011 0.000 1.136 78 R CA 1.503 57.609 56.100 0.009 0.000 0.959 78 R CB -0.372 29.931 30.300 0.006 0.000 0.856 78 R HN 0.285 nan 8.270 nan 0.000 0.437 79 A N 1.029 123.854 122.820 0.009 0.000 1.883 79 A HA -0.210 4.110 4.320 0.000 0.000 0.217 79 A C 2.077 179.669 177.584 0.013 0.000 1.186 79 A CA 1.246 53.288 52.037 0.009 0.000 0.624 79 A CB -0.379 18.625 19.000 0.008 0.000 0.822 79 A HN 0.244 nan 8.150 nan 0.000 0.444 80 Q N -0.341 119.469 119.800 0.017 0.000 2.084 80 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 80 Q C 1.943 177.959 176.000 0.026 0.000 0.978 80 Q CA 1.714 57.530 55.803 0.022 0.000 0.844 80 Q CB -0.354 28.398 28.738 0.023 0.000 0.898 80 Q HN 0.815 nan 8.270 nan 0.000 0.426 81 E N 0.759 120.973 120.200 0.023 0.000 2.051 81 E HA -0.208 4.142 4.350 0.000 0.000 0.192 81 E C 1.987 178.603 176.600 0.028 0.000 0.991 81 E CA 0.962 57.377 56.400 0.026 0.000 0.799 81 E CB -0.037 29.676 29.700 0.021 0.000 0.748 81 E HN 0.397 nan 8.360 nan 0.000 0.449 82 E N 0.563 120.776 120.200 0.022 0.000 2.047 82 E HA -0.195 4.155 4.350 0.000 0.000 0.191 82 E C 2.086 178.700 176.600 0.024 0.000 0.987 82 E CA 0.797 57.209 56.400 0.021 0.000 0.799 82 E CB 0.122 29.830 29.700 0.013 0.000 0.752 82 E HN 0.105 nan 8.360 nan 0.000 0.449 83 I N 1.189 121.772 120.570 0.022 0.000 2.226 83 I HA -0.165 4.005 4.170 0.000 0.000 0.245 83 I C 2.555 178.701 176.117 0.048 0.000 1.100 83 I CA 1.542 62.857 61.300 0.024 0.000 1.374 83 I CB -1.788 36.223 38.000 0.018 0.000 1.057 83 I HN 0.256 nan 8.210 nan 0.000 0.413 84 G N 0.245 109.076 108.800 0.051 0.000 2.440 84 G HA2 -0.248 3.712 3.960 0.000 0.000 0.218 84 G HA3 -0.248 3.712 3.960 0.000 0.000 0.218 84 G C 1.541 176.486 174.900 0.075 0.000 1.154 84 G CA 0.365 45.504 45.100 0.065 0.000 0.767 84 G HN 0.331 nan 8.290 nan 0.000 0.552 85 Q N 0.036 119.873 119.800 0.062 0.000 2.079 85 Q HA 0.059 4.399 4.340 0.000 0.000 0.200 85 Q C 2.836 178.887 176.000 0.085 0.000 0.974 85 Q CA 0.807 56.651 55.803 0.067 0.000 0.840 85 Q CB -0.428 28.340 28.738 0.051 0.000 0.898 85 Q HN 0.522 nan 8.270 nan 0.000 0.430 86 L N 0.053 121.320 121.223 0.073 0.000 2.056 86 L HA -0.115 4.225 4.340 0.000 0.000 0.207 86 L C 2.731 179.687 176.870 0.143 0.000 1.078 86 L CA 1.128 56.015 54.840 0.078 0.000 0.749 86 L CB -0.459 41.615 42.059 0.024 0.000 0.901 86 L HN 0.159 nan 8.230 nan 0.000 0.433 87 R N 0.521 121.112 120.500 0.152 0.000 2.081 87 R HA -0.139 4.201 4.340 0.000 0.000 0.235 87 R C 2.263 178.744 176.300 0.303 0.000 1.131 87 R CA 1.531 57.799 56.100 0.280 0.000 0.960 87 R CB -0.553 29.886 30.300 0.232 0.000 0.856 87 R HN 0.368 nan 8.270 nan 0.000 0.436 88 G N 0.656 109.572 108.800 0.193 0.000 2.440 88 G HA2 -0.271 3.689 3.960 0.000 0.000 0.218 88 G HA3 -0.271 3.689 3.960 0.000 0.000 0.218 88 G C 1.479 176.483 174.900 0.173 0.000 1.154 88 G CA 0.627 45.820 45.100 0.156 0.000 0.767 88 G HN 0.320 nan 8.290 nan 0.000 0.552 89 R N -1.385 119.237 120.500 0.203 0.000 2.090 89 R HA -0.053 4.287 4.340 0.000 0.000 0.228 89 R C 2.241 178.735 176.300 0.324 0.000 1.110 89 R CA 1.069 57.314 56.100 0.241 0.000 0.973 89 R CB -0.338 30.088 30.300 0.209 0.000 0.869 89 R HN 0.539 nan 8.270 nan 0.000 0.440 90 W N 2.296 123.664 121.300 0.113 0.000 2.378 90 W HA -0.130 4.530 4.660 0.000 0.000 0.313 90 W C 1.154 177.739 176.519 0.109 0.000 1.197 90 W CA 1.211 58.620 57.345 0.107 0.000 1.304 90 W CB -0.209 29.297 29.460 0.076 0.000 1.148 90 W HN -0.034 nan 8.180 nan 0.000 0.494 91 E N -0.779 119.444 120.200 0.038 0.000 2.533 91 E HA -0.011 4.339 4.350 0.000 0.000 0.201 91 E C 1.696 178.259 176.600 -0.061 0.000 1.097 91 E CA 0.568 56.867 56.400 -0.169 0.000 0.887 91 E CB -0.415 29.272 29.700 -0.022 0.000 0.855 91 E HN 0.413 nan 8.360 nan 0.000 0.540 92 G N -0.275 108.541 108.800 0.026 0.000 3.192 92 G HA2 0.046 4.006 3.960 0.000 0.000 0.239 92 G HA3 0.046 4.006 3.960 0.000 0.000 0.239 92 G C -0.137 174.513 174.900 -0.417 0.000 1.084 92 G CA -0.210 44.804 45.100 -0.144 0.000 0.784 92 G HN 0.169 nan 8.290 nan 0.000 0.540 93 H N -1.084 118.018 119.070 0.053 0.000 2.894 93 H HA 0.635 5.191 4.556 0.000 0.000 0.367 93 H C -1.095 174.255 175.328 0.037 0.000 1.144 93 H CA -0.579 55.504 56.048 0.058 0.000 1.180 93 H CB 2.355 32.153 29.762 0.060 0.000 1.758 93 H HN -0.016 nan 8.280 nan 0.000 0.541 94 I N 1.565 122.232 120.570 0.161 0.000 2.569 94 I HA 0.376 4.546 4.170 0.000 0.000 0.290 94 I C -0.659 175.522 176.117 0.107 0.000 1.088 94 I CA -0.584 60.780 61.300 0.107 0.000 1.047 94 I CB 2.391 40.427 38.000 0.060 0.000 1.237 94 I HN 0.584 nan 8.210 nan 0.000 0.421 95 T N 6.089 120.674 114.554 0.051 0.000 2.841 95 T HA 0.780 5.130 4.350 0.000 0.000 0.285 95 T C -0.990 173.645 174.700 -0.108 0.000 0.991 95 T CA -0.414 61.677 62.100 -0.015 0.000 0.966 95 T CB 0.804 69.652 68.868 -0.033 0.000 0.962 95 T HN 0.463 nan 8.240 nan 0.000 0.438 96 F N 2.018 121.714 119.950 -0.423 0.000 2.685 96 F HA 0.923 5.450 4.527 0.000 0.000 0.315 96 F C -1.034 174.574 175.800 -0.321 0.000 1.126 96 F CA -1.489 56.142 58.000 -0.615 0.000 0.950 96 F CB 0.917 39.032 39.000 -1.475 0.000 1.360 96 F HN 0.757 nan 8.300 nan 0.000 0.469 97 A N 1.187 123.883 122.820 -0.207 0.000 2.356 97 A HA 0.979 5.299 4.320 0.000 0.000 0.323 97 A C -1.162 176.445 177.584 0.037 0.000 1.119 97 A CA -0.374 51.566 52.037 -0.162 0.000 0.790 97 A CB 1.110 20.085 19.000 -0.041 0.000 1.273 97 A HN 1.850 nan 8.150 nan 0.000 0.452 98 A N 0.807 123.625 122.820 -0.002 0.000 2.486 98 A HA 0.748 5.068 4.320 0.000 0.000 0.300 98 A C 0.094 177.722 177.584 0.073 0.000 1.048 98 A CA 0.104 52.211 52.037 0.116 0.000 0.696 98 A CB 1.049 20.140 19.000 0.152 0.000 1.278 98 A HN 2.037 nan 8.150 nan 0.000 0.405 99 S N 1.991 117.744 115.700 0.089 0.000 2.632 99 S HA 0.522 4.992 4.470 0.000 0.000 0.267 99 S C -1.888 172.709 174.600 -0.004 0.000 1.276 99 S CA -0.853 57.376 58.200 0.049 0.000 0.998 99 S CB 0.699 63.932 63.200 0.055 0.000 0.953 99 S HN 0.360 nan 8.310 nan 0.000 0.547 100 P HA -0.061 nan 4.420 nan 0.000 0.215 100 P C 1.571 178.819 177.300 -0.086 0.000 1.153 100 P CA 2.006 65.035 63.100 -0.118 0.000 0.853 100 P CB -0.307 31.192 31.700 -0.335 0.000 0.788 101 A N -0.674 122.095 122.820 -0.085 0.000 1.933 101 A HA -0.165 4.155 4.320 0.000 0.000 0.218 101 A C 2.115 179.659 177.584 -0.067 0.000 1.175 101 A CA 1.370 53.377 52.037 -0.049 0.000 0.628 101 A CB -1.368 17.644 19.000 0.020 0.000 0.814 101 A HN 0.033 nan 8.150 nan 0.000 0.444 102 I N -0.035 120.516 120.570 -0.032 0.000 2.163 102 I HA -0.188 3.982 4.170 0.000 0.000 0.240 102 I C 2.972 179.093 176.117 0.008 0.000 1.081 102 I CA 1.380 62.672 61.300 -0.013 0.000 1.353 102 I CB -1.692 36.345 38.000 0.062 0.000 1.054 102 I HN 0.346 nan 8.210 nan 0.000 0.407 103 A N 0.634 123.466 122.820 0.020 0.000 1.986 103 A HA -0.167 4.153 4.320 0.000 0.000 0.220 103 A C 2.348 179.932 177.584 -0.001 0.000 1.171 103 A CA 1.551 53.600 52.037 0.019 0.000 0.640 103 A CB -0.736 18.269 19.000 0.009 0.000 0.811 103 A HN 0.461 nan 8.150 nan 0.000 0.451 104 L N -2.566 118.646 121.223 -0.018 0.000 2.416 104 L HA 0.166 4.506 4.340 0.000 0.000 0.216 104 L C 2.509 179.358 176.870 -0.036 0.000 1.098 104 L CA 0.696 55.523 54.840 -0.022 0.000 0.840 104 L CB -0.077 41.971 42.059 -0.019 0.000 0.981 104 L HN 0.428 nan 8.230 nan 0.000 0.462 105 A N -0.711 122.076 122.820 -0.055 0.000 1.989 105 A HA 0.403 4.723 4.320 0.000 0.000 0.201 105 A C 2.216 179.756 177.584 -0.073 0.000 1.720 105 A CA 0.712 52.707 52.037 -0.071 0.000 0.956 105 A CB -0.562 18.378 19.000 -0.099 0.000 1.094 105 A HN 0.126 nan 8.150 nan 0.000 0.561 106 A N 0.017 122.791 122.820 -0.076 0.000 1.872 106 A HA 0.090 4.410 4.320 0.000 0.000 0.214 106 A C 2.125 179.711 177.584 0.004 0.000 1.187 106 A CA 1.376 53.400 52.037 -0.023 0.000 0.614 106 A CB -0.735 18.249 19.000 -0.026 0.000 0.826 106 A HN 0.409 nan 8.150 nan 0.000 0.442 107 L N -0.463 120.773 121.223 0.022 0.000 2.012 107 L HA -0.132 4.208 4.340 0.000 0.000 0.210 107 L C -0.463 176.414 176.870 0.013 0.000 1.073 107 L CA 1.772 56.648 54.840 0.061 0.000 0.748 107 L CB -1.355 40.767 42.059 0.105 0.000 0.891 107 L HN 0.261 nan 8.230 nan 0.000 0.431 108 P HA -0.162 nan 4.420 nan 0.000 0.216 108 P C 1.943 179.178 177.300 -0.109 0.000 1.153 108 P CA 1.309 64.381 63.100 -0.048 0.000 0.848 108 P CB 0.115 31.784 31.700 -0.051 0.000 0.787 109 L N -1.244 119.853 121.223 -0.210 0.000 2.109 109 L HA -0.098 4.242 4.340 0.000 0.000 0.207 109 L C 2.428 179.047 176.870 -0.419 0.000 1.086 109 L CA 1.389 55.980 54.840 -0.415 0.000 0.760 109 L CB -1.027 40.600 42.059 -0.720 0.000 0.910 109 L HN -0.046 nan 8.230 nan 0.000 0.437 110 A N 0.171 122.869 122.820 -0.203 0.000 1.898 110 A HA -0.153 4.167 4.320 0.000 0.000 0.216 110 A C 2.215 179.834 177.584 0.059 0.000 1.181 110 A CA 1.248 53.370 52.037 0.142 0.000 0.620 110 A CB -0.619 18.551 19.000 0.283 0.000 0.819 110 A HN 0.342 nan 8.150 nan 0.000 0.442 111 L N -0.798 120.448 121.223 0.040 0.000 2.083 111 L HA -0.197 4.143 4.340 0.000 0.000 0.209 111 L C 3.077 179.984 176.870 0.062 0.000 1.083 111 L CA 1.020 55.912 54.840 0.087 0.000 0.752 111 L CB -0.509 41.599 42.059 0.083 0.000 0.899 111 L HN 0.448 nan 8.230 nan 0.000 0.433 112 A N -0.647 122.145 122.820 -0.048 0.000 1.873 112 A HA -0.172 4.148 4.320 0.000 0.000 0.215 112 A C 2.508 179.978 177.584 -0.190 0.000 1.186 112 A CA 1.979 53.962 52.037 -0.090 0.000 0.616 112 A CB -0.591 18.346 19.000 -0.106 0.000 0.823 112 A HN 0.361 nan 8.150 nan 0.000 0.442 113 S N -0.881 114.602 115.700 -0.361 0.000 2.356 113 S HA -0.144 4.326 4.470 0.000 0.000 0.223 113 S C 1.684 175.805 174.600 -0.799 0.000 1.032 113 S CA 1.470 59.194 58.200 -0.794 0.000 1.005 113 S CB -0.585 61.672 63.200 -1.572 0.000 0.867 113 S HN 0.635 nan 8.310 nan 0.000 0.449 114 F N 2.774 122.309 119.950 -0.691 0.000 2.091 114 F HA -0.190 4.337 4.527 0.000 0.000 0.299 114 F C 2.313 178.135 175.800 0.037 0.000 1.103 114 F CA 1.298 59.191 58.000 -0.179 0.000 1.228 114 F CB -0.719 38.307 39.000 0.043 0.000 0.984 114 F HN 0.177 nan 8.300 nan 0.000 0.477 115 A N 0.502 123.309 122.820 -0.023 0.000 2.019 115 A HA -0.143 4.177 4.320 0.000 0.000 0.219 115 A C 2.303 179.795 177.584 -0.154 0.000 1.164 115 A CA 1.449 53.441 52.037 -0.074 0.000 0.644 115 A CB -0.678 18.356 19.000 0.056 0.000 0.805 115 A HN 0.507 nan 8.150 nan 0.000 0.449 116 R N -0.841 119.553 120.500 -0.176 0.000 2.073 116 R HA -0.097 4.243 4.340 0.000 0.000 0.229 116 R C 2.229 178.409 176.300 -0.200 0.000 1.120 116 R CA 1.443 57.445 56.100 -0.164 0.000 0.967 116 R CB -0.199 30.006 30.300 -0.158 0.000 0.862 116 R HN 0.760 nan 8.270 nan 0.000 0.436 117 E N -0.160 119.891 120.200 -0.248 0.000 2.112 117 E HA -0.073 4.277 4.350 0.000 0.000 0.190 117 E C -0.325 175.860 176.600 -0.691 0.000 0.979 117 E CA 0.692 56.864 56.400 -0.381 0.000 0.814 117 E CB 0.322 29.891 29.700 -0.219 0.000 0.762 117 E HN 0.128 nan 8.360 nan 0.000 0.460 118 F N 0.834 120.491 119.950 -0.487 0.000 2.471 118 F HA 0.293 4.820 4.527 0.000 0.000 0.318 118 F C -1.849 173.724 175.800 -0.377 0.000 1.308 118 F CA -1.940 55.755 58.000 -0.508 0.000 1.162 118 F CB 1.551 40.023 39.000 -0.879 0.000 1.383 118 F HN 0.014 nan 8.300 nan 0.000 0.552 119 P HA -0.127 nan 4.420 nan 0.000 0.222 119 P C 0.284 177.570 177.300 -0.023 0.000 1.147 119 P CA 1.353 64.409 63.100 -0.073 0.000 0.790 119 P CB 0.421 32.074 31.700 -0.077 0.000 0.780 120 D N -0.484 119.912 120.400 -0.007 0.000 2.424 120 D HA 0.126 4.766 4.640 0.000 0.000 0.220 120 D C 0.095 176.397 176.300 0.003 0.000 1.150 120 D CA -0.020 53.981 54.000 0.002 0.000 0.831 120 D CB 0.869 41.668 40.800 -0.000 0.000 0.981 120 D HN 0.052 nan 8.370 nan 0.000 0.500 121 V N 1.110 121.053 119.914 0.049 0.000 2.427 121 V HA 0.215 4.335 4.120 0.000 0.000 0.286 121 V C 0.606 176.747 176.094 0.079 0.000 1.034 121 V CA -0.414 61.925 62.300 0.065 0.000 0.893 121 V CB 1.903 33.857 31.823 0.219 0.000 0.982 121 V HN -0.068 nan 8.190 nan 0.000 0.452 122 T N 4.892 119.419 114.554 -0.045 0.000 2.749 122 T HA 0.437 4.787 4.350 0.000 0.000 0.295 122 T C -0.126 174.638 174.700 0.108 0.000 0.936 122 T CA -0.135 61.983 62.100 0.031 0.000 1.060 122 T CB 1.016 69.890 68.868 0.010 0.000 0.904 122 T HN 0.376 nan 8.240 nan 0.000 0.500 123 V N 4.801 124.794 119.914 0.131 0.000 2.483 123 V HA 0.459 4.579 4.120 0.000 0.000 0.295 123 V C 0.206 176.344 176.094 0.074 0.000 1.035 123 V CA -0.986 61.388 62.300 0.123 0.000 0.896 123 V CB 1.662 33.563 31.823 0.130 0.000 0.986 123 V HN 0.759 nan 8.190 nan 0.000 0.447 124 N N 3.451 122.172 118.700 0.035 0.000 2.483 124 N HA 0.399 5.139 4.740 0.000 0.000 0.267 124 N C -1.465 173.895 175.510 -0.248 0.000 0.998 124 N CA -0.096 52.918 53.050 -0.060 0.000 0.918 124 N CB 1.932 40.400 38.487 -0.031 0.000 1.215 124 N HN 0.483 nan 8.380 nan 0.000 0.500 125 V N 4.879 124.591 119.914 -0.336 0.000 2.555 125 V HA 0.690 4.810 4.120 0.000 0.000 0.302 125 V C -0.530 175.318 176.094 -0.411 0.000 1.038 125 V CA -0.621 61.275 62.300 -0.672 0.000 0.887 125 V CB 1.324 32.689 31.823 -0.763 0.000 0.991 125 V HN 0.776 nan 8.190 nan 0.000 0.434 126 R N 3.447 123.688 120.500 -0.432 0.000 2.888 126 R HA 0.645 4.985 4.340 0.000 0.000 0.264 126 R C -1.367 174.821 176.300 -0.186 0.000 1.045 126 R CA -1.008 54.952 56.100 -0.233 0.000 0.962 126 R CB 1.430 31.628 30.300 -0.171 0.000 1.210 126 R HN 0.481 nan 8.270 nan 0.000 0.479 127 D N -0.262 120.085 120.400 -0.089 0.000 2.362 127 D HA 0.448 5.088 4.640 0.000 0.000 0.242 127 D C -0.042 176.251 176.300 -0.013 0.000 1.132 127 D CA 0.537 54.520 54.000 -0.027 0.000 0.907 127 D CB 1.605 42.418 40.800 0.021 0.000 1.195 127 D HN 0.731 nan 8.370 nan 0.000 0.429 128 G N -0.132 108.686 108.800 0.030 0.000 2.616 128 G HA2 0.480 4.440 3.960 0.000 0.000 0.294 128 G HA3 0.480 4.440 3.960 0.000 0.000 0.294 128 G C -1.530 173.429 174.900 0.098 0.000 1.489 128 G CA -0.730 44.400 45.100 0.050 0.000 0.836 128 G HN 0.403 nan 8.290 nan 0.000 0.527 129 M N 1.098 120.762 119.600 0.108 0.000 2.550 129 M HA 0.694 5.174 4.480 0.000 0.000 0.292 129 M C -1.764 174.630 176.300 0.157 0.000 1.221 129 M CA -1.053 54.335 55.300 0.148 0.000 0.873 129 M CB 2.561 35.251 32.600 0.150 0.000 1.727 129 M HN 0.649 nan 8.290 nan 0.000 0.459 130 Y N 4.537 124.883 120.300 0.076 0.000 2.299 130 Y HA 0.481 5.031 4.550 0.000 0.000 0.326 130 Y C -1.943 173.997 175.900 0.066 0.000 1.164 130 Y CA -1.224 56.915 58.100 0.065 0.000 1.234 130 Y CB 1.154 39.652 38.460 0.064 0.000 1.219 130 Y HN 0.476 nan 8.280 nan 0.000 0.497 131 P HA 0.112 nan 4.420 nan 0.000 0.255 131 P C 0.639 177.678 177.300 -0.435 0.000 1.248 131 P CA 0.848 63.290 63.100 -1.097 0.000 0.807 131 P CB 0.142 31.258 31.700 -0.975 0.000 1.150 132 A N 1.249 123.956 122.820 -0.188 0.000 1.917 132 A HA -0.188 4.132 4.320 0.000 0.000 0.219 132 A C 2.168 179.718 177.584 -0.056 0.000 1.182 132 A CA 2.489 54.473 52.037 -0.089 0.000 0.633 132 A CB -1.735 17.247 19.000 -0.030 0.000 0.819 132 A HN 0.201 nan 8.150 nan 0.000 0.448 133 V N -2.718 117.188 119.914 -0.013 0.000 3.078 133 V HA -0.098 4.022 4.120 0.000 0.000 0.265 133 V C 2.171 178.290 176.094 0.043 0.000 1.122 133 V CA 2.072 64.395 62.300 0.039 0.000 1.141 133 V CB -1.053 30.832 31.823 0.104 0.000 0.735 133 V HN 0.460 nan 8.190 nan 0.000 0.498 134 S N 1.898 117.594 115.700 -0.005 0.000 2.353 134 S HA -0.083 4.387 4.470 0.000 0.000 0.222 134 S C 0.442 175.054 174.600 0.020 0.000 1.035 134 S CA 2.217 60.435 58.200 0.030 0.000 1.025 134 S CB -1.228 61.938 63.200 -0.056 0.000 0.902 134 S HN 0.660 nan 8.310 nan 0.000 0.440 135 P HA -0.082 nan 4.420 nan 0.000 0.220 135 P C 1.056 178.359 177.300 0.005 0.000 1.148 135 P CA 1.243 64.340 63.100 -0.005 0.000 0.803 135 P CB -0.157 31.533 31.700 -0.017 0.000 0.782 136 Q N -0.697 119.108 119.800 0.009 0.000 2.163 136 Q HA 0.038 4.378 4.340 0.000 0.000 0.198 136 Q C 2.417 178.433 176.000 0.027 0.000 0.954 136 Q CA 0.770 56.580 55.803 0.012 0.000 0.851 136 Q CB -0.535 28.206 28.738 0.005 0.000 0.928 136 Q HN 0.216 nan 8.270 nan 0.000 0.459 137 L N 0.205 121.455 121.223 0.045 0.000 2.046 137 L HA -0.206 4.134 4.340 0.000 0.000 0.208 137 L C 2.414 179.310 176.870 0.043 0.000 1.077 137 L CA 1.370 56.247 54.840 0.062 0.000 0.747 137 L CB -0.290 41.826 42.059 0.095 0.000 0.896 137 L HN 0.172 nan 8.230 nan 0.000 0.432 138 R N 0.151 120.669 120.500 0.030 0.000 2.073 138 R HA -0.142 4.198 4.340 0.000 0.000 0.229 138 R C 1.834 178.139 176.300 0.009 0.000 1.120 138 R CA 1.526 57.633 56.100 0.012 0.000 0.967 138 R CB -0.371 29.935 30.300 0.009 0.000 0.862 138 R HN 0.515 nan 8.270 nan 0.000 0.436 139 D N -1.097 119.310 120.400 0.011 0.000 2.347 139 D HA -0.003 4.637 4.640 0.000 0.000 0.215 139 D C 1.169 177.479 176.300 0.016 0.000 0.976 139 D CA 1.064 55.069 54.000 0.009 0.000 0.884 139 D CB 0.103 40.906 40.800 0.005 0.000 0.915 139 D HN 0.317 nan 8.370 nan 0.000 0.526 140 G N -0.282 108.533 108.800 0.025 0.000 2.176 140 G HA2 -0.338 3.622 3.960 0.000 0.000 0.232 140 G HA3 -0.338 3.622 3.960 0.000 0.000 0.232 140 G C 1.168 176.090 174.900 0.037 0.000 0.986 140 G CA 0.925 46.048 45.100 0.039 0.000 0.643 140 G HN 0.600 nan 8.290 nan 0.000 0.522 141 T N -2.124 112.443 114.554 0.022 0.000 2.951 141 T HA 0.380 4.730 4.350 0.000 0.000 0.268 141 T C 0.884 175.587 174.700 0.006 0.000 1.073 141 T CA 1.334 63.441 62.100 0.011 0.000 1.134 141 T CB 0.371 69.239 68.868 -0.000 0.000 0.884 141 T HN 0.698 nan 8.240 nan 0.000 0.479 142 L N 1.780 123.011 121.223 0.013 0.000 2.325 142 L HA 0.457 4.797 4.340 0.000 0.000 0.281 142 L C 0.224 177.114 176.870 0.033 0.000 1.004 142 L CA -0.527 54.313 54.840 0.000 0.000 0.823 142 L CB 1.824 43.883 42.059 -0.000 0.000 1.236 142 L HN -0.093 nan 8.230 nan 0.000 0.415 143 D N 3.829 124.242 120.400 0.022 0.000 2.084 143 D HA -0.045 4.595 4.640 0.000 0.000 0.196 143 D C 0.120 176.554 176.300 0.224 0.000 0.985 143 D CA 1.877 55.945 54.000 0.113 0.000 0.826 143 D CB 0.077 40.959 40.800 0.136 0.000 0.978 143 D HN 0.396 nan 8.370 nan 0.000 0.456 144 F N -1.437 118.578 119.950 0.108 0.000 2.685 144 F HA 0.741 5.268 4.527 0.000 0.000 0.315 144 F C -1.479 174.419 175.800 0.164 0.000 1.126 144 F CA -1.698 56.362 58.000 0.099 0.000 0.950 144 F CB 1.440 40.461 39.000 0.036 0.000 1.360 144 F HN -0.129 nan 8.300 nan 0.000 0.469 145 A N 1.615 124.655 122.820 0.366 0.000 2.414 145 A HA 0.817 5.138 4.320 0.000 0.000 0.306 145 A C -1.783 176.019 177.584 0.364 0.000 1.054 145 A CA -0.880 51.333 52.037 0.293 0.000 0.724 145 A CB 1.534 20.656 19.000 0.203 0.000 1.267 145 A HN 0.846 nan 8.150 nan 0.000 0.418 146 L N 2.025 123.455 121.223 0.344 0.000 2.301 146 L HA 0.668 5.008 4.340 0.000 0.000 0.278 146 L C 0.092 177.086 176.870 0.207 0.000 1.022 146 L CA -0.170 54.837 54.840 0.279 0.000 0.854 146 L CB 1.345 43.584 42.059 0.299 0.000 1.226 146 L HN 0.773 nan 8.230 nan 0.000 0.429 147 T N 1.537 116.206 114.554 0.191 0.000 2.889 147 T HA 0.682 5.033 4.350 0.000 0.000 0.315 147 T C -0.792 174.007 174.700 0.166 0.000 1.291 147 T CA -0.288 61.915 62.100 0.171 0.000 1.028 147 T CB 1.645 70.631 68.868 0.197 0.000 1.235 147 T HN 0.550 nan 8.240 nan 0.000 0.491 148 A N 1.818 124.717 122.820 0.132 0.000 2.462 148 A HA 0.778 5.098 4.320 0.000 0.000 0.243 148 A C 0.494 178.132 177.584 0.089 0.000 1.076 148 A CA 0.339 52.436 52.037 0.100 0.000 0.773 148 A CB -0.423 18.604 19.000 0.044 0.000 1.010 148 A HN 1.633 nan 8.150 nan 0.000 0.493 149 A N 1.626 124.472 122.820 0.043 0.000 2.599 149 A HA 0.666 4.986 4.320 0.000 0.000 0.290 149 A C -1.028 176.434 177.584 -0.203 0.000 1.101 149 A CA -0.742 51.224 52.037 -0.119 0.000 0.674 149 A CB 0.765 19.539 19.000 -0.377 0.000 1.277 149 A HN 0.894 nan 8.150 nan 0.000 0.419 150 H N 1.318 120.398 119.070 0.016 0.000 2.519 150 H HA 0.253 4.809 4.556 0.000 0.000 0.316 150 H C 0.836 176.147 175.328 -0.027 0.000 1.065 150 H CA -0.170 55.909 56.048 0.053 0.000 1.264 150 H CB 1.950 31.754 29.762 0.070 0.000 1.413 150 H HN 0.902 nan 8.280 nan 0.000 0.465 151 K N 2.331 122.786 120.400 0.092 0.000 2.052 151 K HA -0.259 4.061 4.320 0.000 0.000 0.215 151 K C 0.831 177.410 176.600 -0.035 0.000 1.053 151 K CA 1.825 58.075 56.287 -0.061 0.000 0.934 151 K CB 0.080 32.632 32.500 0.086 0.000 0.717 151 K HN 0.576 nan 8.250 nan 0.000 0.450 152 H N -0.330 118.736 119.070 -0.006 0.000 2.546 152 H HA 0.006 4.562 4.556 0.000 0.000 0.277 152 H C 0.955 176.288 175.328 0.009 0.000 1.004 152 H CA 1.076 57.123 56.048 -0.001 0.000 1.231 152 H CB 0.195 29.964 29.762 0.011 0.000 1.382 152 H HN 0.292 nan 8.280 nan 0.000 0.580 153 D N -0.212 120.270 120.400 0.137 0.000 2.360 153 D HA 0.087 4.727 4.640 0.000 0.000 0.210 153 D C 0.261 176.633 176.300 0.121 0.000 1.047 153 D CA 0.079 54.161 54.000 0.137 0.000 0.854 153 D CB 0.376 41.296 40.800 0.200 0.000 0.936 153 D HN 0.298 nan 8.370 nan 0.000 0.514 154 I N 1.554 122.109 120.570 -0.025 0.000 2.496 154 I HA -0.029 4.141 4.170 0.000 0.000 0.285 154 I C 0.867 177.004 176.117 0.033 0.000 1.080 154 I CA -0.548 60.687 61.300 -0.107 0.000 1.404 154 I CB 0.532 38.327 38.000 -0.342 0.000 1.403 154 I HN -0.198 nan 8.210 nan 0.000 0.539 155 D N 4.779 125.270 120.400 0.152 0.000 2.629 155 D HA -0.099 4.541 4.640 0.000 0.000 0.228 155 D C 1.180 177.528 176.300 0.080 0.000 1.127 155 D CA 0.480 54.554 54.000 0.125 0.000 0.855 155 D CB 1.026 41.921 40.800 0.158 0.000 1.180 155 D HN 0.597 nan 8.370 nan 0.000 0.484 156 T N 2.550 117.150 114.554 0.078 0.000 2.849 156 T HA -0.156 4.194 4.350 0.000 0.000 0.270 156 T C 1.101 175.921 174.700 0.198 0.000 1.066 156 T CA 0.916 63.075 62.100 0.099 0.000 1.130 156 T CB -0.018 68.898 68.868 0.080 0.000 0.864 156 T HN 0.442 nan 8.240 nan 0.000 0.481 157 D N 0.746 121.219 120.400 0.122 0.000 2.309 157 D HA 0.046 4.686 4.640 0.000 0.000 0.212 157 D C 0.477 176.726 176.300 -0.084 0.000 0.968 157 D CA 0.598 54.589 54.000 -0.015 0.000 0.882 157 D CB -0.058 40.716 40.800 -0.043 0.000 0.918 157 D HN 0.387 nan 8.370 nan 0.000 0.503 158 L N 0.804 122.081 121.223 0.090 0.000 2.325 158 L HA 0.321 4.661 4.340 0.000 0.000 0.278 158 L C 0.483 177.432 176.870 0.131 0.000 1.023 158 L CA -0.771 54.115 54.840 0.076 0.000 0.811 158 L CB 2.161 44.249 42.059 0.047 0.000 1.249 158 L HN -0.200 nan 8.230 nan 0.000 0.431 159 E N 1.989 122.261 120.200 0.121 0.000 2.331 159 E HA 0.568 4.918 4.350 0.000 0.000 0.272 159 E C -1.035 175.575 176.600 0.017 0.000 1.036 159 E CA -0.539 55.909 56.400 0.080 0.000 0.864 159 E CB 1.462 31.221 29.700 0.098 0.000 1.035 159 E HN 0.675 nan 8.360 nan 0.000 0.408 160 A N 4.850 127.659 122.820 -0.019 0.000 2.357 160 A HA 0.240 4.560 4.320 0.000 0.000 0.295 160 A C -1.156 176.509 177.584 0.135 0.000 1.121 160 A CA -0.698 51.325 52.037 -0.023 0.000 0.742 160 A CB 1.372 20.170 19.000 -0.335 0.000 1.181 160 A HN 0.653 nan 8.150 nan 0.000 0.454 161 Q N 3.963 123.892 119.800 0.215 0.000 2.341 161 Q HA 0.491 4.831 4.340 0.000 0.000 0.268 161 Q C -2.799 173.292 176.000 0.152 0.000 1.013 161 Q CA -2.021 53.880 55.803 0.162 0.000 0.798 161 Q CB 1.978 30.744 28.738 0.047 0.000 1.253 161 Q HN 0.386 nan 8.270 nan 0.000 0.457 162 P HA -0.059 nan 4.420 nan 0.000 0.265 162 P C -0.376 176.831 177.300 -0.155 0.000 1.193 162 P CA -0.014 62.910 63.100 -0.292 0.000 0.765 162 P CB 0.735 32.282 31.700 -0.255 0.000 0.823 163 L N 3.794 124.918 121.223 -0.165 0.000 2.586 163 L HA 0.458 4.798 4.340 0.000 0.000 0.204 163 L C -0.543 176.369 176.870 0.070 0.000 1.053 163 L CA 0.908 55.730 54.840 -0.030 0.000 0.856 163 L CB 0.033 42.097 42.059 0.009 0.000 1.192 163 L HN 0.283 nan 8.230 nan 0.000 0.484 164 Y N -0.626 119.588 120.300 -0.143 0.000 2.482 164 Y HA 0.557 5.107 4.550 0.000 0.000 0.334 164 Y C -1.463 174.362 175.900 -0.125 0.000 1.091 164 Y CA -1.517 56.522 58.100 -0.102 0.000 1.027 164 Y CB 1.554 39.980 38.460 -0.058 0.000 1.306 164 Y HN -0.284 nan 8.280 nan 0.000 0.446 165 V N 6.102 125.628 119.914 -0.647 0.000 2.348 165 V HA 0.384 4.505 4.120 0.000 0.000 0.270 165 V C 0.069 175.675 176.094 -0.812 0.000 1.037 165 V CA -0.169 61.804 62.300 -0.545 0.000 0.872 165 V CB 0.565 32.179 31.823 -0.349 0.000 1.002 165 V HN 0.799 nan 8.190 nan 0.000 0.464 166 S N 3.576 119.009 115.700 -0.444 0.000 2.693 166 S HA 0.583 5.053 4.470 0.000 0.000 0.276 166 S C -0.679 173.847 174.600 -0.123 0.000 1.192 166 S CA -0.827 57.235 58.200 -0.230 0.000 0.994 166 S CB 1.728 64.947 63.200 0.031 0.000 1.012 166 S HN 0.595 nan 8.310 nan 0.000 0.550 167 D N 0.043 120.431 120.400 -0.021 0.000 2.350 167 D HA 0.590 5.230 4.640 0.000 0.000 0.245 167 D C -0.963 175.352 176.300 0.026 0.000 1.036 167 D CA -0.406 53.594 54.000 -0.000 0.000 0.848 167 D CB 1.882 42.697 40.800 0.025 0.000 1.307 167 D HN 0.391 nan 8.370 nan 0.000 0.469 168 V N 1.819 121.748 119.914 0.025 0.000 2.435 168 V HA 0.540 4.660 4.120 0.000 0.000 0.290 168 V C 0.053 176.164 176.094 0.028 0.000 1.030 168 V CA -0.724 61.599 62.300 0.039 0.000 0.881 168 V CB 1.592 33.442 31.823 0.046 0.000 0.983 168 V HN 0.430 nan 8.190 nan 0.000 0.445 169 V N 3.163 123.091 119.914 0.024 0.000 2.823 169 V HA 0.676 4.796 4.120 0.000 0.000 0.312 169 V C -0.503 175.589 176.094 -0.004 0.000 1.072 169 V CA -0.885 61.396 62.300 -0.032 0.000 0.937 169 V CB 1.947 33.685 31.823 -0.142 0.000 1.013 169 V HN 0.647 nan 8.190 nan 0.000 0.430 170 I N 3.353 123.919 120.570 -0.006 0.000 2.365 170 I HA 0.574 4.744 4.170 0.000 0.000 0.291 170 I C -0.472 175.604 176.117 -0.067 0.000 1.004 170 I CA -0.408 60.929 61.300 0.061 0.000 1.311 170 I CB 1.695 39.778 38.000 0.137 0.000 1.401 170 I HN 0.492 nan 8.210 nan 0.000 0.491 171 V N 5.006 124.895 119.914 -0.041 0.000 2.789 171 V HA 0.849 4.969 4.120 0.000 0.000 0.311 171 V C 0.224 176.258 176.094 -0.101 0.000 1.073 171 V CA -0.466 61.781 62.300 -0.089 0.000 0.921 171 V CB 1.791 33.612 31.823 -0.002 0.000 1.009 171 V HN 0.917 nan 8.190 nan 0.000 0.426 172 G N 2.237 110.972 108.800 -0.109 0.000 2.766 172 G HA2 0.615 4.575 3.960 0.000 0.000 0.288 172 G HA3 0.615 4.575 3.960 0.000 0.000 0.288 172 G C -0.979 173.927 174.900 0.010 0.000 1.408 172 G CA -0.763 44.265 45.100 -0.120 0.000 0.852 172 G HN 0.805 nan 8.290 nan 0.000 0.487 173 Q N -0.418 119.415 119.800 0.055 0.000 2.474 173 Q HA 0.242 4.582 4.340 0.000 0.000 0.256 173 Q C 1.510 177.556 176.000 0.075 0.000 1.048 173 Q CA -0.006 55.828 55.803 0.052 0.000 0.922 173 Q CB 1.150 29.903 28.738 0.025 0.000 1.288 173 Q HN 0.644 nan 8.270 nan 0.000 0.484 174 R N 0.531 121.065 120.500 0.057 0.000 2.117 174 R HA -0.200 4.140 4.340 0.000 0.000 0.243 174 R C 0.808 177.142 176.300 0.057 0.000 1.143 174 R CA 1.794 57.931 56.100 0.062 0.000 0.968 174 R CB 0.172 30.501 30.300 0.047 0.000 0.863 174 R HN 0.749 nan 8.270 nan 0.000 0.444 175 Q N -0.078 119.749 119.800 0.044 0.000 2.222 175 Q HA 0.020 4.360 4.340 0.000 0.000 0.206 175 Q C -0.485 175.533 176.000 0.029 0.000 0.877 175 Q CA -0.036 55.784 55.803 0.028 0.000 0.958 175 Q CB 0.221 28.960 28.738 0.002 0.000 1.075 175 Q HN 0.392 nan 8.270 nan 0.000 0.483 176 H N 2.267 121.321 119.070 -0.026 0.000 3.001 176 H HA -0.020 4.536 4.556 0.000 0.000 0.334 176 H C -1.491 173.816 175.328 -0.035 0.000 1.034 176 H CA -0.821 55.202 56.048 -0.041 0.000 1.420 176 H CB 1.197 30.924 29.762 -0.058 0.000 1.405 176 H HN -0.081 nan 8.280 nan 0.000 0.593 177 P HA -0.121 nan 4.420 nan 0.000 0.219 177 P C 1.026 178.370 177.300 0.073 0.000 1.146 177 P CA 1.117 64.170 63.100 -0.077 0.000 0.808 177 P CB 0.283 31.884 31.700 -0.166 0.000 0.779 178 M N -1.880 117.896 119.600 0.292 0.000 2.493 178 M HA 0.271 4.751 4.480 0.000 0.000 0.244 178 M C 1.526 177.885 176.300 0.099 0.000 1.182 178 M CA -0.636 54.774 55.300 0.184 0.000 0.981 178 M CB -1.258 31.444 32.600 0.170 0.000 1.551 178 M HN -0.139 nan 8.290 nan 0.000 0.476 179 A N 1.173 124.058 122.820 0.107 0.000 2.024 179 A HA -0.131 4.189 4.320 0.000 0.000 0.220 179 A C 1.749 179.346 177.584 0.021 0.000 1.164 179 A CA 1.502 53.567 52.037 0.046 0.000 0.643 179 A CB -0.412 18.625 19.000 0.060 0.000 0.806 179 A HN 0.495 nan 8.150 nan 0.000 0.451 180 N N -0.109 118.606 118.700 0.025 0.000 2.270 180 N HA 0.257 4.997 4.740 0.000 0.000 0.198 180 N C 0.448 175.963 175.510 0.008 0.000 1.117 180 N CA 0.656 53.715 53.050 0.015 0.000 0.845 180 N CB -0.060 38.436 38.487 0.016 0.000 0.980 180 N HN 0.456 nan 8.380 nan 0.000 0.486 181 A N 0.589 123.413 122.820 0.008 0.000 2.520 181 A HA 0.188 4.508 4.320 0.000 0.000 0.235 181 A C 1.429 179.006 177.584 -0.011 0.000 1.065 181 A CA 0.517 52.555 52.037 0.001 0.000 0.764 181 A CB 0.225 19.229 19.000 0.005 0.000 1.002 181 A HN 0.353 nan 8.150 nan 0.000 0.502 182 T N -0.927 113.617 114.554 -0.018 0.000 2.978 182 T HA 0.260 4.610 4.350 0.000 0.000 0.248 182 T C 0.666 175.335 174.700 -0.050 0.000 1.018 182 T CA -0.073 62.011 62.100 -0.026 0.000 1.026 182 T CB 0.180 69.037 68.868 -0.018 0.000 1.032 182 T HN 0.568 nan 8.240 nan 0.000 0.485 183 R N 0.528 120.992 120.500 -0.061 0.000 2.740 183 R HA 0.538 4.879 4.340 0.000 0.000 0.282 183 R C 0.468 176.684 176.300 -0.140 0.000 0.969 183 R CA -0.964 55.069 56.100 -0.112 0.000 0.918 183 R CB 1.720 31.964 30.300 -0.092 0.000 1.175 183 R HN 0.052 nan 8.270 nan 0.000 0.464 184 L N 2.762 123.829 121.223 -0.260 0.000 2.079 184 L HA -0.149 4.191 4.340 0.000 0.000 0.210 184 L C 2.004 178.714 176.870 -0.266 0.000 1.081 184 L CA 2.336 57.012 54.840 -0.274 0.000 0.752 184 L CB -0.558 41.194 42.059 -0.511 0.000 0.896 184 L HN 0.895 nan 8.230 nan 0.000 0.433 185 A N -0.883 121.784 122.820 -0.254 0.000 1.986 185 A HA -0.262 4.058 4.320 0.000 0.000 0.220 185 A C 2.095 179.624 177.584 -0.091 0.000 1.171 185 A CA 1.903 53.825 52.037 -0.192 0.000 0.640 185 A CB -0.646 18.283 19.000 -0.119 0.000 0.811 185 A HN 0.647 nan 8.150 nan 0.000 0.451 186 E N -0.464 119.704 120.200 -0.054 0.000 2.338 186 E HA -0.058 4.292 4.350 0.000 0.000 0.197 186 E C 1.069 177.700 176.600 0.052 0.000 1.007 186 E CA 0.648 57.048 56.400 0.000 0.000 0.849 186 E CB -0.171 29.528 29.700 -0.001 0.000 0.774 186 E HN 0.672 nan 8.360 nan 0.000 0.506 187 L N 0.953 122.231 121.223 0.093 0.000 2.640 187 L HA 0.052 4.392 4.340 0.000 0.000 0.230 187 L C 2.301 179.415 176.870 0.407 0.000 1.123 187 L CA -0.052 54.931 54.840 0.239 0.000 0.900 187 L CB -0.137 42.149 42.059 0.379 0.000 1.146 187 L HN 0.120 nan 8.230 nan 0.000 0.484 188 Q N 0.282 120.227 119.800 0.242 0.000 2.364 188 Q HA -0.158 4.182 4.340 0.000 0.000 0.209 188 Q C 0.889 177.154 176.000 0.441 0.000 0.977 188 Q CA 1.160 57.179 55.803 0.360 0.000 0.885 188 Q CB 0.070 28.847 28.738 0.064 0.000 0.941 188 Q HN 0.424 nan 8.270 nan 0.000 0.464 189 E N 0.135 120.505 120.200 0.283 0.000 2.481 189 E HA 0.125 4.475 4.350 0.000 0.000 0.198 189 E C 0.292 176.995 176.600 0.172 0.000 1.027 189 E CA -0.095 56.429 56.400 0.207 0.000 0.900 189 E CB 0.338 30.110 29.700 0.120 0.000 0.993 189 E HN 0.292 nan 8.360 nan 0.000 0.482 190 C N 1.754 121.163 119.300 0.182 0.000 2.705 190 C HA 0.208 4.668 4.460 0.000 0.000 0.382 190 C C 1.098 176.040 174.990 -0.080 0.000 1.322 190 C CA -0.356 58.653 59.018 -0.016 0.000 2.290 190 C CB 0.066 27.674 27.740 -0.220 0.000 2.650 190 C HN 0.174 nan 8.230 nan 0.000 0.695 191 R N 0.205 120.592 120.500 -0.189 0.000 2.428 191 R HA 0.366 4.707 4.340 0.000 0.000 0.294 191 R C -1.493 174.603 176.300 -0.340 0.000 1.000 191 R CA -0.110 55.907 56.100 -0.137 0.000 0.960 191 R CB 1.060 31.317 30.300 -0.072 0.000 1.076 191 R HN 0.684 nan 8.270 nan 0.000 0.475 192 W N 0.380 121.649 121.300 -0.053 0.000 2.632 192 W HA 0.469 5.129 4.660 0.000 0.000 0.328 192 W C -0.263 176.225 176.519 -0.052 0.000 1.044 192 W CA -0.649 56.694 57.345 -0.004 0.000 1.225 192 W CB 1.689 31.225 29.460 0.126 0.000 1.396 192 W HN 0.576 nan 8.180 nan 0.000 0.499 193 A N 3.799 126.757 122.820 0.229 0.000 2.343 193 A HA 0.436 4.756 4.320 0.000 0.000 0.305 193 A C -0.952 176.838 177.584 0.342 0.000 1.308 193 A CA -0.443 51.694 52.037 0.167 0.000 0.949 193 A CB -0.440 18.614 19.000 0.089 0.000 1.148 193 A HN 0.431 nan 8.150 nan 0.000 0.545 194 F N 2.798 122.786 119.950 0.063 0.000 2.502 194 F HA 0.213 4.740 4.527 0.000 0.000 0.371 194 F C 1.353 177.132 175.800 -0.036 0.000 1.083 194 F CA -0.348 57.659 58.000 0.013 0.000 1.174 194 F CB 0.400 39.388 39.000 -0.019 0.000 1.096 194 F HN 0.623 nan 8.300 nan 0.000 0.545 195 S N 1.653 117.417 115.700 0.106 0.000 2.713 195 S HA 0.586 5.056 4.470 0.000 0.000 0.283 195 S C 0.007 174.561 174.600 -0.076 0.000 1.161 195 S CA -0.985 57.171 58.200 -0.074 0.000 0.999 195 S CB 1.314 64.494 63.200 -0.033 0.000 1.039 195 S HN 0.384 nan 8.310 nan 0.000 0.548 196 S N 0.663 116.235 115.700 -0.214 0.000 2.576 196 S HA 0.667 5.137 4.470 0.000 0.000 0.276 196 S C 0.040 174.743 174.600 0.172 0.000 1.339 196 S CA -0.125 58.065 58.200 -0.016 0.000 1.039 196 S CB 0.479 63.667 63.200 -0.020 0.000 0.902 196 S HN 1.208 nan 8.310 nan 0.000 0.516 197 A N 3.414 126.309 122.820 0.126 0.000 2.604 197 A HA 0.686 5.006 4.320 0.000 0.000 0.295 197 A C -2.573 175.092 177.584 0.135 0.000 1.067 197 A CA -1.331 50.792 52.037 0.144 0.000 0.683 197 A CB 0.387 19.448 19.000 0.100 0.000 1.281 197 A HN 0.485 nan 8.150 nan 0.000 0.407 198 P HA -0.156 nan 4.420 nan 0.000 0.217 198 P C 1.021 178.426 177.300 0.176 0.000 1.151 198 P CA 1.436 64.665 63.100 0.215 0.000 0.849 198 P CB 0.147 32.019 31.700 0.287 0.000 0.787 199 R N -1.337 119.257 120.500 0.157 0.000 2.320 199 R HA 0.382 4.722 4.340 0.000 0.000 0.211 199 R C 0.684 176.995 176.300 0.019 0.000 0.931 199 R CA 0.351 56.496 56.100 0.075 0.000 1.071 199 R CB -0.020 30.300 30.300 0.033 0.000 1.025 199 R HN 0.215 nan 8.270 nan 0.000 0.495 200 G N 1.025 109.837 108.800 0.021 0.000 2.440 200 G HA2 -0.127 3.834 3.960 0.000 0.000 0.684 200 G HA3 -0.127 3.834 3.960 0.000 0.000 0.684 200 G C -3.003 171.879 174.900 -0.030 0.000 1.309 200 G CA -1.420 43.678 45.100 -0.004 0.000 0.931 200 G HN -0.166 nan 8.290 nan 0.000 0.612 201 P HA 0.371 nan 4.420 nan 0.000 0.264 201 P C 1.150 178.334 177.300 -0.193 0.000 1.193 201 P CA 1.965 65.055 63.100 -0.016 0.000 0.763 201 P CB 0.766 32.519 31.700 0.089 0.000 0.810 202 G N 2.820 111.423 108.800 -0.328 0.000 2.168 202 G HA2 -0.348 3.612 3.960 0.000 0.000 0.263 202 G HA3 -0.348 3.612 3.960 0.000 0.000 0.263 202 G C 1.177 175.668 174.900 -0.682 0.000 0.977 202 G CA 0.468 45.030 45.100 -0.896 0.000 0.659 202 G HN 0.683 nan 8.290 nan 0.000 0.533 203 A N -0.072 122.544 122.820 -0.340 0.000 1.940 203 A HA 0.145 4.465 4.320 0.000 0.000 0.219 203 A C 2.371 179.840 177.584 -0.190 0.000 1.176 203 A CA 1.851 53.752 52.037 -0.227 0.000 0.631 203 A CB -0.304 18.644 19.000 -0.087 0.000 0.814 203 A HN 0.790 nan 8.150 nan 0.000 0.446 204 I N -1.136 119.345 120.570 -0.147 0.000 2.179 204 I HA -0.219 3.951 4.170 0.000 0.000 0.242 204 I C 2.333 178.355 176.117 -0.158 0.000 1.088 204 I CA 1.390 62.637 61.300 -0.088 0.000 1.357 204 I CB -0.241 37.746 38.000 -0.021 0.000 1.051 204 I HN 0.349 nan 8.210 nan 0.000 0.409 205 I N 0.777 121.158 120.570 -0.315 0.000 2.439 205 I HA -0.175 3.995 4.170 0.000 0.000 0.251 205 I C 2.555 178.399 176.117 -0.455 0.000 1.139 205 I CA 1.421 62.445 61.300 -0.460 0.000 1.438 205 I CB -0.409 37.055 38.000 -0.892 0.000 1.085 205 I HN 0.034 nan 8.210 nan 0.000 0.427 206 R N 0.178 120.393 120.500 -0.476 0.000 2.075 206 R HA -0.098 4.242 4.340 0.000 0.000 0.232 206 R C 1.943 178.174 176.300 -0.115 0.000 1.126 206 R CA 1.496 57.397 56.100 -0.332 0.000 0.963 206 R CB -0.503 29.588 30.300 -0.347 0.000 0.858 206 R HN 0.402 nan 8.270 nan 0.000 0.435 207 N N 0.679 119.316 118.700 -0.106 0.000 2.244 207 N HA -0.090 4.651 4.740 0.000 0.000 0.183 207 N C 1.599 177.130 175.510 0.036 0.000 1.016 207 N CA 1.268 54.296 53.050 -0.035 0.000 0.866 207 N CB -0.159 38.297 38.487 -0.052 0.000 0.980 207 N HN 0.209 nan 8.380 nan 0.000 0.430 208 A N 0.703 123.568 122.820 0.074 0.000 1.873 208 A HA -0.062 4.258 4.320 0.000 0.000 0.215 208 A C 1.965 179.741 177.584 0.319 0.000 1.186 208 A CA 0.828 52.990 52.037 0.207 0.000 0.616 208 A CB -0.825 18.287 19.000 0.187 0.000 0.823 208 A HN 0.094 nan 8.150 nan 0.000 0.442 209 F N 0.424 120.366 119.950 -0.013 0.000 2.095 209 F HA -0.183 4.344 4.527 0.000 0.000 0.298 209 F C 2.836 178.661 175.800 0.042 0.000 1.104 209 F CA 0.845 58.851 58.000 0.010 0.000 1.232 209 F CB -0.866 38.095 39.000 -0.064 0.000 0.987 209 F HN 0.268 nan 8.300 nan 0.000 0.475 210 A N -0.117 122.816 122.820 0.187 0.000 1.877 210 A HA -0.208 4.112 4.320 0.000 0.000 0.216 210 A C 2.355 179.959 177.584 0.035 0.000 1.186 210 A CA 1.740 53.829 52.037 0.086 0.000 0.620 210 A CB -0.687 18.335 19.000 0.037 0.000 0.822 210 A HN 0.333 nan 8.150 nan 0.000 0.443 211 R N -2.188 118.317 120.500 0.007 0.000 2.148 211 R HA -0.095 4.245 4.340 0.000 0.000 0.227 211 R C 1.055 177.238 176.300 -0.195 0.000 1.103 211 R CA 1.330 57.362 56.100 -0.114 0.000 0.983 211 R CB -0.297 29.894 30.300 -0.182 0.000 0.874 211 R HN 0.660 nan 8.270 nan 0.000 0.451 212 Y N -0.232 120.044 120.300 -0.040 0.000 2.462 212 Y HA 0.159 4.709 4.550 0.000 0.000 0.293 212 Y C 1.409 177.265 175.900 -0.073 0.000 1.195 212 Y CA 0.535 58.594 58.100 -0.068 0.000 1.276 212 Y CB 0.528 38.923 38.460 -0.108 0.000 1.082 212 Y HN 0.257 nan 8.280 nan 0.000 0.514 213 G N 0.370 109.193 108.800 0.039 0.000 2.143 213 G HA2 -0.282 3.678 3.960 0.000 0.000 0.248 213 G HA3 -0.282 3.678 3.960 0.000 0.000 0.248 213 G C -0.034 174.877 174.900 0.019 0.000 0.991 213 G CA 0.160 45.272 45.100 0.020 0.000 0.689 213 G HN 0.290 nan 8.290 nan 0.000 0.522 214 L N 0.193 121.425 121.223 0.015 0.000 2.387 214 L HA 0.575 4.915 4.340 0.000 0.000 0.266 214 L C -1.238 175.700 176.870 0.113 0.000 1.059 214 L CA -2.469 52.370 54.840 -0.001 0.000 0.801 214 L CB 0.561 42.481 42.059 -0.232 0.000 1.223 214 L HN -0.090 nan 8.230 nan 0.000 0.456 215 P HA 0.052 nan 4.420 nan 0.000 0.275 215 P C -0.714 176.747 177.300 0.269 0.000 1.270 215 P CA -0.548 62.657 63.100 0.174 0.000 0.791 215 P CB 0.303 32.094 31.700 0.153 0.000 1.089 216 E N 1.072 121.374 120.200 0.171 0.000 2.442 216 E HA 0.043 4.393 4.350 0.000 0.000 0.262 216 E C -1.821 174.839 176.600 0.099 0.000 1.004 216 E CA -0.924 55.545 56.400 0.115 0.000 0.928 216 E CB -0.601 29.145 29.700 0.078 0.000 0.937 216 E HN 0.347 nan 8.360 nan 0.000 0.446 217 P HA 0.038 nan 4.420 nan 0.000 0.272 217 P C -0.575 176.738 177.300 0.021 0.000 1.223 217 P CA 0.001 62.840 63.100 -0.435 0.000 0.784 217 P CB 0.643 31.587 31.700 -1.261 0.000 0.923 218 K N 1.712 122.224 120.400 0.187 0.000 2.297 218 K HA 0.250 4.570 4.320 0.000 0.000 0.286 218 K C 0.004 176.639 176.600 0.057 0.000 1.053 218 K CA -0.823 55.544 56.287 0.135 0.000 0.940 218 K CB 0.359 32.946 32.500 0.146 0.000 1.019 218 K HN 0.335 nan 8.250 nan 0.000 0.475 219 L N 3.362 124.487 121.223 -0.163 0.000 2.315 219 L HA 0.174 4.514 4.340 0.000 0.000 0.283 219 L C 0.932 177.643 176.870 -0.266 0.000 1.089 219 L CA 0.675 55.223 54.840 -0.487 0.000 0.833 219 L CB 0.796 42.482 42.059 -0.622 0.000 1.170 219 L HN 0.810 nan 8.230 nan 0.000 0.442 220 G N 5.491 114.155 108.800 -0.227 0.000 2.524 220 G HA2 0.300 4.260 3.960 0.000 0.000 0.210 220 G HA3 0.300 4.260 3.960 0.000 0.000 0.210 220 G C -0.090 174.724 174.900 -0.142 0.000 1.187 220 G CA 0.846 45.867 45.100 -0.132 0.000 0.825 220 G HN 0.657 nan 8.290 nan 0.000 0.558 221 L N -3.031 118.095 121.223 -0.162 0.000 2.765 221 L HA 0.774 5.114 4.340 0.000 0.000 0.263 221 L C -1.254 175.543 176.870 -0.122 0.000 1.068 221 L CA -1.368 53.393 54.840 -0.131 0.000 0.903 221 L CB 1.759 43.775 42.059 -0.072 0.000 1.512 221 L HN -0.154 nan 8.230 nan 0.000 0.404 222 V N 0.519 120.393 119.914 -0.067 0.000 2.370 222 V HA 0.492 4.612 4.120 0.000 0.000 0.283 222 V C -0.555 175.533 176.094 -0.010 0.000 1.023 222 V CA -0.261 62.043 62.300 0.007 0.000 0.857 222 V CB 1.236 33.075 31.823 0.027 0.000 0.985 222 V HN 0.925 nan 8.190 nan 0.000 0.443 223 C N 5.015 124.307 119.300 -0.014 0.000 2.362 223 C HA 0.439 4.899 4.460 0.000 0.000 0.309 223 C C 1.292 176.190 174.990 -0.152 0.000 1.110 223 C CA -0.422 58.554 59.018 -0.070 0.000 1.485 223 C CB -0.257 27.443 27.740 -0.065 0.000 1.949 223 C HN 1.042 nan 8.230 nan 0.000 0.419 224 E N 1.663 121.784 120.200 -0.131 0.000 2.358 224 E HA -0.039 4.311 4.350 0.000 0.000 0.195 224 E C 0.890 177.345 176.600 -0.242 0.000 1.010 224 E CA 0.315 56.607 56.400 -0.180 0.000 0.856 224 E CB 0.289 29.939 29.700 -0.083 0.000 0.795 224 E HN 0.632 nan 8.360 nan 0.000 0.504 225 S N 0.005 115.601 115.700 -0.173 0.000 2.422 225 S HA 0.093 4.563 4.470 0.000 0.000 0.283 225 S C 0.398 174.923 174.600 -0.126 0.000 1.163 225 S CA -0.545 57.595 58.200 -0.100 0.000 1.054 225 S CB 0.083 63.265 63.200 -0.030 0.000 0.967 225 S HN 0.050 nan 8.310 nan 0.000 0.499 226 F N 3.923 123.901 119.950 0.046 0.000 2.407 226 F HA 0.065 4.592 4.527 0.000 0.000 0.299 226 F C 1.731 177.566 175.800 0.058 0.000 1.097 226 F CA 0.327 58.361 58.000 0.056 0.000 1.422 226 F CB -0.316 38.720 39.000 0.060 0.000 1.067 226 F HN 0.583 nan 8.300 nan 0.000 0.539 227 L N 0.370 121.716 121.223 0.204 0.000 2.046 227 L HA -0.097 4.243 4.340 0.000 0.000 0.208 227 L C 2.306 179.252 176.870 0.127 0.000 1.077 227 L CA 2.086 57.016 54.840 0.151 0.000 0.747 227 L CB -0.980 41.143 42.059 0.108 0.000 0.896 227 L HN 0.029 nan 8.230 nan 0.000 0.432 228 A N -1.199 121.667 122.820 0.076 0.000 2.021 228 A HA -0.044 4.276 4.320 0.000 0.000 0.216 228 A C 2.135 179.720 177.584 0.000 0.000 1.163 228 A CA 1.126 53.182 52.037 0.031 0.000 0.676 228 A CB -0.763 18.238 19.000 0.001 0.000 0.818 228 A HN 0.452 nan 8.150 nan 0.000 0.453 229 L N 0.700 121.942 121.223 0.031 0.000 1.989 229 L HA -0.076 4.264 4.340 0.000 0.000 0.211 229 L C -0.750 176.125 176.870 0.008 0.000 1.071 229 L CA 2.537 57.392 54.840 0.025 0.000 0.749 229 L CB -1.174 40.930 42.059 0.075 0.000 0.890 229 L HN 0.162 nan 8.230 nan 0.000 0.431 230 P HA -0.111 nan 4.420 nan 0.000 0.215 230 P C 1.617 178.741 177.300 -0.294 0.000 1.157 230 P CA 1.860 64.970 63.100 0.017 0.000 0.868 230 P CB -0.426 31.376 31.700 0.170 0.000 0.788 231 G N -0.373 108.025 108.800 -0.670 0.000 2.418 231 G HA2 -0.224 3.736 3.960 0.000 0.000 0.217 231 G HA3 -0.224 3.736 3.960 0.000 0.000 0.217 231 G C 1.646 176.256 174.900 -0.485 0.000 1.158 231 G CA 0.703 44.970 45.100 -1.389 0.000 0.771 231 G HN 0.143 nan 8.290 nan 0.000 0.545 232 V N 0.577 120.345 119.914 -0.243 0.000 2.287 232 V HA -0.195 3.925 4.120 0.000 0.000 0.248 232 V C 3.045 179.095 176.094 -0.073 0.000 1.053 232 V CA 1.664 63.903 62.300 -0.102 0.000 1.027 232 V CB -0.492 31.292 31.823 -0.066 0.000 0.646 232 V HN 0.255 nan 8.190 nan 0.000 0.447 233 V N 0.234 120.097 119.914 -0.085 0.000 2.358 233 V HA -0.227 3.893 4.120 0.000 0.000 0.246 233 V C 2.685 178.730 176.094 -0.080 0.000 1.047 233 V CA 1.872 64.138 62.300 -0.055 0.000 1.035 233 V CB -1.134 30.677 31.823 -0.020 0.000 0.658 233 V HN 0.563 nan 8.190 nan 0.000 0.452 234 A N -1.264 121.455 122.820 -0.168 0.000 2.019 234 A HA -0.211 4.109 4.320 0.000 0.000 0.219 234 A C 1.820 179.194 177.584 -0.350 0.000 1.164 234 A CA 1.498 53.395 52.037 -0.234 0.000 0.644 234 A CB -0.558 18.267 19.000 -0.291 0.000 0.805 234 A HN 0.702 nan 8.150 nan 0.000 0.449 235 H N -0.679 118.342 119.070 -0.082 0.000 2.487 235 H HA 0.269 4.825 4.556 0.000 0.000 0.290 235 H C 0.252 175.559 175.328 -0.036 0.000 1.081 235 H CA 0.653 56.676 56.048 -0.042 0.000 1.116 235 H CB -0.002 29.730 29.762 -0.050 0.000 1.560 235 H HN 0.632 nan 8.280 nan 0.000 0.548 236 S N -0.952 114.761 115.700 0.022 0.000 2.794 236 S HA 0.240 4.710 4.470 0.000 0.000 0.299 236 S C -0.039 174.564 174.600 0.005 0.000 1.179 236 S CA -0.836 57.369 58.200 0.010 0.000 0.838 236 S CB 2.259 65.458 63.200 -0.001 0.000 1.206 236 S HN -0.052 nan 8.310 nan 0.000 0.523 237 D N 0.458 120.856 120.400 -0.004 0.000 2.368 237 D HA 0.349 4.989 4.640 0.000 0.000 0.218 237 D C -0.023 176.323 176.300 0.078 0.000 1.112 237 D CA 0.026 54.037 54.000 0.018 0.000 0.834 237 D CB -0.021 40.722 40.800 -0.095 0.000 0.953 237 D HN 0.393 nan 8.370 nan 0.000 0.505 238 L N 0.941 122.158 121.223 -0.009 0.000 2.439 238 L HA 0.218 4.558 4.340 0.000 0.000 0.269 238 L C 0.609 177.366 176.870 -0.189 0.000 1.179 238 L CA -0.178 54.603 54.840 -0.099 0.000 0.828 238 L CB 0.921 42.940 42.059 -0.067 0.000 1.106 238 L HN -0.259 nan 8.230 nan 0.000 0.467 239 L N 1.565 122.519 121.223 -0.448 0.000 2.375 239 L HA 0.611 4.951 4.340 0.000 0.000 0.268 239 L C 0.197 176.977 176.870 -0.150 0.000 1.058 239 L CA -0.188 54.317 54.840 -0.558 0.000 0.803 239 L CB 1.787 43.097 42.059 -1.247 0.000 1.212 239 L HN 0.596 nan 8.230 nan 0.000 0.451 240 T N -0.483 114.129 114.554 0.096 0.000 2.812 240 T HA 0.558 4.908 4.350 0.000 0.000 0.294 240 T C -0.906 174.021 174.700 0.379 0.000 1.159 240 T CA -0.380 61.931 62.100 0.352 0.000 1.008 240 T CB 1.904 70.898 68.868 0.211 0.000 1.289 240 T HN 0.764 nan 8.240 nan 0.000 0.514 241 T N 0.694 115.437 114.554 0.314 0.000 2.885 241 T HA 0.798 5.148 4.350 0.000 0.000 0.285 241 T C -0.297 174.549 174.700 0.244 0.000 1.019 241 T CA -0.860 61.374 62.100 0.222 0.000 1.010 241 T CB 1.173 70.127 68.868 0.144 0.000 1.022 241 T HN 0.896 nan 8.240 nan 0.000 0.466 242 M N -0.140 119.581 119.600 0.200 0.000 2.578 242 M HA 0.649 5.129 4.480 0.000 0.000 0.276 242 M C -3.300 173.059 176.300 0.098 0.000 1.245 242 M CA -2.320 53.113 55.300 0.220 0.000 0.871 242 M CB 1.705 34.465 32.600 0.266 0.000 1.722 242 M HN 0.216 nan 8.290 nan 0.000 0.473 243 P HA 0.125 nan 4.420 nan 0.000 0.266 243 P C -0.151 177.194 177.300 0.075 0.000 1.195 243 P CA -0.048 63.055 63.100 0.005 0.000 0.768 243 P CB 0.556 32.206 31.700 -0.084 0.000 0.838 244 R N 1.840 122.400 120.500 0.101 0.000 2.105 244 R HA -0.138 4.202 4.340 0.000 0.000 0.239 244 R C 1.420 177.823 176.300 0.171 0.000 1.135 244 R CA 2.019 58.216 56.100 0.161 0.000 0.967 244 R CB -0.741 29.642 30.300 0.139 0.000 0.861 244 R HN 0.423 nan 8.270 nan 0.000 0.442 245 T N 1.606 116.226 114.554 0.110 0.000 2.720 245 T HA -0.186 4.164 4.350 0.000 0.000 0.268 245 T C 1.613 176.344 174.700 0.052 0.000 1.037 245 T CA 1.388 63.526 62.100 0.064 0.000 1.144 245 T CB -0.232 68.649 68.868 0.022 0.000 0.864 245 T HN 0.177 nan 8.240 nan 0.000 0.444 246 L N 0.299 121.553 121.223 0.051 0.000 2.093 246 L HA 0.005 4.345 4.340 0.000 0.000 0.208 246 L C 2.127 179.076 176.870 0.132 0.000 1.085 246 L CA 1.564 56.443 54.840 0.065 0.000 0.755 246 L CB -0.890 41.188 42.059 0.031 0.000 0.904 246 L HN 0.292 nan 8.230 nan 0.000 0.435 247 Y N 0.757 121.086 120.300 0.049 0.000 2.165 247 Y HA -0.237 4.313 4.550 0.000 0.000 0.286 247 Y C 2.309 178.241 175.900 0.054 0.000 1.155 247 Y CA 2.206 60.343 58.100 0.061 0.000 1.164 247 Y CB -0.204 38.290 38.460 0.057 0.000 0.978 247 Y HN 0.409 nan 8.280 nan 0.000 0.513 248 E N -0.144 120.003 120.200 -0.089 0.000 2.285 248 E HA -0.037 4.313 4.350 0.000 0.000 0.194 248 E C 0.369 176.899 176.600 -0.116 0.000 0.997 248 E CA 0.528 56.831 56.400 -0.162 0.000 0.845 248 E CB 0.086 29.769 29.700 -0.028 0.000 0.782 248 E HN 0.334 nan 8.360 nan 0.000 0.491 249 R N 1.350 121.819 120.500 -0.053 0.000 2.585 249 R HA 0.215 4.555 4.340 0.000 0.000 0.278 249 R C -1.077 175.228 176.300 0.009 0.000 1.663 249 R CA -0.322 55.763 56.100 -0.026 0.000 1.592 249 R CB 0.370 30.662 30.300 -0.014 0.000 1.200 249 R HN 0.143 nan 8.270 nan 0.000 0.611 250 N N -1.587 117.120 118.700 0.011 0.000 2.732 250 N HA 0.334 5.074 4.740 0.000 0.000 0.259 250 N C -0.121 175.423 175.510 0.056 0.000 1.402 250 N CA -0.915 52.183 53.050 0.080 0.000 0.829 250 N CB 1.187 39.764 38.487 0.150 0.000 1.495 250 N HN 0.018 nan 8.380 nan 0.000 0.511 251 A N -0.695 122.177 122.820 0.086 0.000 2.238 251 A HA 0.269 4.589 4.320 0.000 0.000 0.208 251 A C -0.028 177.339 177.584 -0.361 0.000 1.177 251 A CA 0.314 52.262 52.037 -0.149 0.000 0.804 251 A CB -0.845 18.006 19.000 -0.249 0.000 0.823 251 A HN 0.559 nan 8.150 nan 0.000 0.482 252 F N -0.569 119.388 119.950 0.012 0.000 2.791 252 F HA 0.264 4.791 4.527 0.000 0.000 0.308 252 F C 1.489 177.279 175.800 -0.016 0.000 1.138 252 F CA -0.399 57.607 58.000 0.010 0.000 1.294 252 F CB 0.424 39.442 39.000 0.030 0.000 0.975 252 F HN 0.032 nan 8.300 nan 0.000 0.512 253 K N 0.259 120.689 120.400 0.050 0.000 2.063 253 K HA -0.175 4.145 4.320 0.000 0.000 0.208 253 K C 1.110 177.708 176.600 -0.004 0.000 1.048 253 K CA 1.675 57.946 56.287 -0.028 0.000 0.928 253 K CB -0.105 32.334 32.500 -0.101 0.000 0.713 253 K HN 0.166 nan 8.250 nan 0.000 0.442 254 D N 0.809 121.209 120.400 0.000 0.000 2.309 254 D HA -0.132 4.508 4.640 0.000 0.000 0.212 254 D C 1.098 177.420 176.300 0.037 0.000 0.968 254 D CA 1.185 55.191 54.000 0.010 0.000 0.882 254 D CB 0.080 40.878 40.800 -0.004 0.000 0.918 254 D HN 0.347 nan 8.370 nan 0.000 0.503 255 Q N -0.600 119.242 119.800 0.069 0.000 2.194 255 Q HA 0.310 4.650 4.340 0.000 0.000 0.214 255 Q C -0.037 176.006 176.000 0.071 0.000 0.838 255 Q CA -0.009 55.832 55.803 0.062 0.000 0.972 255 Q CB 1.263 30.040 28.738 0.065 0.000 1.131 255 Q HN 0.153 nan 8.270 nan 0.000 0.498 256 L N -0.376 120.913 121.223 0.110 0.000 2.388 256 L HA 0.603 4.943 4.340 0.000 0.000 0.264 256 L C -1.060 175.948 176.870 0.230 0.000 0.998 256 L CA -0.978 53.961 54.840 0.166 0.000 0.817 256 L CB 2.431 44.632 42.059 0.236 0.000 1.338 256 L HN -0.048 nan 8.230 nan 0.000 0.414 257 C N 0.759 120.186 119.300 0.211 0.000 2.535 257 C HA 0.507 4.967 4.460 0.000 0.000 0.319 257 C C 0.321 175.331 174.990 0.032 0.000 1.171 257 C CA -0.931 58.206 59.018 0.198 0.000 1.394 257 C CB 1.847 29.651 27.740 0.107 0.000 1.990 257 C HN 0.893 nan 8.230 nan 0.000 0.466 258 S N 2.780 118.375 115.700 -0.175 0.000 2.593 258 S HA 0.642 5.112 4.470 0.000 0.000 0.269 258 S C -0.571 173.928 174.600 -0.168 0.000 1.334 258 S CA -0.274 57.671 58.200 -0.426 0.000 1.015 258 S CB 0.373 63.096 63.200 -0.795 0.000 0.912 258 S HN 0.596 nan 8.310 nan 0.000 0.541 259 I N 2.665 123.148 120.570 -0.144 0.000 2.388 259 I HA 0.289 4.459 4.170 0.000 0.000 0.281 259 I C -2.192 173.889 176.117 -0.061 0.000 1.046 259 I CA -2.214 59.040 61.300 -0.077 0.000 1.187 259 I CB 1.430 39.387 38.000 -0.072 0.000 1.351 259 I HN 0.511 nan 8.210 nan 0.000 0.472 260 P HA 0.200 nan 4.420 nan 0.000 0.252 260 P C -0.193 177.093 177.300 -0.024 0.000 1.727 260 P CA -0.109 62.971 63.100 -0.033 0.000 1.134 260 P CB 0.076 31.765 31.700 -0.018 0.000 1.876 261 L N 2.002 123.208 121.223 -0.028 0.000 2.483 261 L HA 0.054 4.394 4.340 0.000 0.000 0.276 261 L C 1.997 178.848 176.870 -0.032 0.000 1.213 261 L CA 0.039 54.856 54.840 -0.038 0.000 0.843 261 L CB 0.184 42.208 42.059 -0.060 0.000 1.107 261 L HN 0.262 nan 8.230 nan 0.000 0.487 262 Q N 0.237 120.018 119.800 -0.033 0.000 2.435 262 Q HA -0.036 4.304 4.340 0.000 0.000 0.207 262 Q C -0.485 175.505 176.000 -0.016 0.000 0.956 262 Q CA 0.397 56.189 55.803 -0.017 0.000 0.917 262 Q CB 0.213 28.945 28.738 -0.010 0.000 0.997 262 Q HN 0.560 nan 8.270 nan 0.000 0.497 263 D N 0.809 121.167 120.400 -0.070 0.000 2.317 263 D HA 0.239 4.879 4.640 0.000 0.000 0.252 263 D C -0.550 175.742 176.300 -0.012 0.000 1.174 263 D CA 0.047 53.989 54.000 -0.097 0.000 0.866 263 D CB 1.107 41.615 40.800 -0.486 0.000 1.127 263 D HN 0.116 nan 8.370 nan 0.000 0.467 264 A N 3.344 126.244 122.820 0.133 0.000 2.425 264 A HA 0.422 4.742 4.320 0.000 0.000 0.249 264 A C 0.185 177.860 177.584 0.152 0.000 1.084 264 A CA -0.254 51.852 52.037 0.116 0.000 0.781 264 A CB 0.290 19.353 19.000 0.106 0.000 1.019 264 A HN 0.593 nan 8.150 nan 0.000 0.490 265 L N 2.096 123.373 121.223 0.089 0.000 2.332 265 L HA 0.466 4.806 4.340 0.000 0.000 0.269 265 L C -2.023 174.888 176.870 0.068 0.000 1.016 265 L CA -2.104 52.791 54.840 0.091 0.000 0.809 265 L CB 0.920 43.015 42.059 0.059 0.000 1.280 265 L HN 0.472 nan 8.230 nan 0.000 0.447 266 P HA 0.169 nan 4.420 nan 0.000 0.272 266 P C -1.360 175.953 177.300 0.023 0.000 1.240 266 P CA -0.362 62.766 63.100 0.046 0.000 0.791 266 P CB 0.354 32.093 31.700 0.064 0.000 0.978 267 N N 0.877 119.579 118.700 0.002 0.000 2.706 267 N HA 0.315 5.055 4.740 0.000 0.000 0.240 267 N C -2.625 172.858 175.510 -0.046 0.000 1.039 267 N CA -1.255 51.774 53.050 -0.035 0.000 0.888 267 N CB 0.256 38.704 38.487 -0.064 0.000 1.128 267 N HN 0.248 nan 8.380 nan 0.000 0.512 268 P HA 0.072 nan 4.420 nan 0.000 0.271 268 P C -0.536 176.712 177.300 -0.086 0.000 1.216 268 P CA -0.005 63.066 63.100 -0.049 0.000 0.771 268 P CB 0.639 32.320 31.700 -0.031 0.000 0.864 269 T N 4.437 118.933 114.554 -0.096 0.000 2.761 269 T HA 0.326 4.676 4.350 0.000 0.000 0.296 269 T C 0.616 175.201 174.700 -0.191 0.000 0.934 269 T CA -0.180 61.792 62.100 -0.214 0.000 1.091 269 T CB -0.125 68.542 68.868 -0.336 0.000 0.896 269 T HN 0.195 nan 8.240 nan 0.000 0.515 270 I N 3.886 124.352 120.570 -0.173 0.000 2.371 270 I HA 0.298 4.468 4.170 0.000 0.000 0.290 270 I C -0.448 175.565 176.117 -0.174 0.000 1.028 270 I CA -0.513 60.760 61.300 -0.046 0.000 1.345 270 I CB 0.377 38.424 38.000 0.079 0.000 1.407 270 I HN 0.580 nan 8.210 nan 0.000 0.501 271 Y N 4.381 124.691 120.300 0.018 0.000 2.487 271 Y HA 0.462 5.012 4.550 0.000 0.000 0.337 271 Y C 0.019 175.939 175.900 0.034 0.000 1.076 271 Y CA -1.026 57.077 58.100 0.005 0.000 1.115 271 Y CB 1.696 40.133 38.460 -0.037 0.000 1.235 271 Y HN 0.129 nan 8.280 nan 0.000 0.468 272 V N 4.724 124.751 119.914 0.188 0.000 2.408 272 V HA 0.209 4.329 4.120 0.000 0.000 0.267 272 V C -0.155 176.026 176.094 0.144 0.000 1.047 272 V CA -0.414 61.965 62.300 0.132 0.000 0.937 272 V CB -0.162 31.654 31.823 -0.012 0.000 0.999 272 V HN 0.493 nan 8.190 nan 0.000 0.472 273 L N 7.077 128.402 121.223 0.171 0.000 2.334 273 L HA 0.869 5.209 4.340 0.000 0.000 0.276 273 L C 0.104 177.071 176.870 0.162 0.000 1.014 273 L CA -0.668 54.243 54.840 0.119 0.000 0.815 273 L CB 1.785 43.896 42.059 0.086 0.000 1.268 273 L HN 0.811 nan 8.230 nan 0.000 0.428 274 R N 1.139 121.709 120.500 0.117 0.000 2.774 274 R HA 0.423 4.763 4.340 0.000 0.000 0.279 274 R C -1.484 174.859 176.300 0.072 0.000 1.022 274 R CA -1.174 55.001 56.100 0.125 0.000 0.855 274 R CB 1.171 31.564 30.300 0.154 0.000 1.279 274 R HN 0.442 nan 8.270 nan 0.000 0.485 275 R N 1.103 121.629 120.500 0.043 0.000 2.449 275 R HA 0.064 4.404 4.340 0.000 0.000 0.296 275 R C 0.806 177.083 176.300 -0.039 0.000 1.047 275 R CA 0.269 56.336 56.100 -0.055 0.000 1.018 275 R CB 0.182 30.446 30.300 -0.060 0.000 0.962 275 R HN 0.753 nan 8.270 nan 0.000 0.428 276 H N 1.081 120.176 119.070 0.042 0.000 2.423 276 H HA -0.120 4.436 4.556 0.000 0.000 0.297 276 H C 1.029 176.380 175.328 0.039 0.000 1.075 276 H CA 1.675 57.743 56.048 0.033 0.000 1.342 276 H CB -0.186 29.586 29.762 0.018 0.000 1.395 276 H HN 0.787 nan 8.280 nan 0.000 0.530 277 D N 0.288 120.695 120.400 0.012 0.000 2.312 277 D HA -0.084 4.556 4.640 0.000 0.000 0.211 277 D C 0.475 176.814 176.300 0.065 0.000 0.964 277 D CA 0.179 54.230 54.000 0.086 0.000 0.877 277 D CB -0.028 40.778 40.800 0.009 0.000 0.924 277 D HN 0.323 nan 8.370 nan 0.000 0.515 278 L N 1.101 122.358 121.223 0.057 0.000 2.265 278 L HA 0.415 4.755 4.340 0.000 0.000 0.288 278 L C -2.283 174.670 176.870 0.139 0.000 1.058 278 L CA -2.124 52.768 54.840 0.087 0.000 0.809 278 L CB 0.742 42.850 42.059 0.082 0.000 1.179 278 L HN -0.167 nan 8.230 nan 0.000 0.429 279 P HA 0.121 nan 4.420 nan 0.000 0.267 279 P C -1.208 176.299 177.300 0.345 0.000 1.200 279 P CA -0.161 63.101 63.100 0.270 0.000 0.772 279 P CB 0.672 32.563 31.700 0.318 0.000 0.855 280 V N 2.370 122.427 119.914 0.239 0.000 2.459 280 V HA 0.292 4.412 4.120 0.000 0.000 0.295 280 V C 0.704 176.735 176.094 -0.104 0.000 1.029 280 V CA -0.590 61.760 62.300 0.083 0.000 0.874 280 V CB 1.413 33.245 31.823 0.016 0.000 0.985 280 V HN 0.730 nan 8.190 nan 0.000 0.438 281 T N 3.165 117.500 114.554 -0.364 0.000 2.900 281 T HA 0.177 4.527 4.350 0.000 0.000 0.307 281 T C -1.628 172.860 174.700 -0.353 0.000 1.065 281 T CA -1.092 60.587 62.100 -0.701 0.000 1.105 281 T CB 0.979 69.387 68.868 -0.767 0.000 0.979 281 T HN 0.449 nan 8.240 nan 0.000 0.544 282 P HA -0.086 nan 4.420 nan 0.000 0.216 282 P C 1.690 178.863 177.300 -0.211 0.000 1.153 282 P CA 1.673 64.703 63.100 -0.116 0.000 0.858 282 P CB -0.329 31.378 31.700 0.012 0.000 0.789 283 A N -0.156 122.441 122.820 -0.371 0.000 1.898 283 A HA -0.087 4.233 4.320 0.000 0.000 0.216 283 A C 2.339 179.704 177.584 -0.365 0.000 1.181 283 A CA 2.088 53.687 52.037 -0.730 0.000 0.620 283 A CB -1.563 17.186 19.000 -0.418 0.000 0.819 283 A HN 0.195 nan 8.150 nan 0.000 0.442 284 A N -0.040 122.634 122.820 -0.243 0.000 1.877 284 A HA 0.148 4.469 4.320 0.000 0.000 0.216 284 A C 2.525 179.947 177.584 -0.270 0.000 1.186 284 A CA 2.154 54.085 52.037 -0.177 0.000 0.620 284 A CB -1.100 17.872 19.000 -0.047 0.000 0.822 284 A HN 1.084 nan 8.150 nan 0.000 0.443 285 A N -0.450 122.238 122.820 -0.220 0.000 1.883 285 A HA 0.045 4.365 4.320 0.000 0.000 0.217 285 A C 2.434 179.935 177.584 -0.138 0.000 1.186 285 A CA 2.133 54.060 52.037 -0.183 0.000 0.624 285 A CB -1.458 17.475 19.000 -0.112 0.000 0.822 285 A HN 0.776 nan 8.150 nan 0.000 0.444 286 G N -0.469 108.282 108.800 -0.083 0.000 2.418 286 G HA2 -0.117 3.844 3.960 0.000 0.000 0.217 286 G HA3 -0.117 3.844 3.960 0.000 0.000 0.217 286 G C 1.471 176.522 174.900 0.251 0.000 1.158 286 G CA 1.171 46.350 45.100 0.131 0.000 0.771 286 G HN 0.493 nan 8.290 nan 0.000 0.545 287 L N 0.771 122.048 121.223 0.089 0.000 2.046 287 L HA 0.100 4.440 4.340 0.000 0.000 0.208 287 L C 2.627 179.436 176.870 -0.101 0.000 1.077 287 L CA 1.325 56.123 54.840 -0.069 0.000 0.747 287 L CB -0.432 41.228 42.059 -0.665 0.000 0.896 287 L HN 0.265 nan 8.230 nan 0.000 0.432 288 I N -0.963 119.441 120.570 -0.277 0.000 2.315 288 I HA -0.273 3.897 4.170 0.000 0.000 0.248 288 I C 2.638 178.667 176.117 -0.147 0.000 1.117 288 I CA 0.978 62.086 61.300 -0.321 0.000 1.404 288 I CB -0.315 37.379 38.000 -0.509 0.000 1.071 288 I HN 0.239 nan 8.210 nan 0.000 0.419 289 R N -0.129 120.293 120.500 -0.131 0.000 2.083 289 R HA -0.205 4.135 4.340 0.000 0.000 0.237 289 R C 2.187 178.408 176.300 -0.131 0.000 1.137 289 R CA 2.085 58.083 56.100 -0.170 0.000 0.951 289 R CB -0.427 29.716 30.300 -0.261 0.000 0.851 289 R HN 0.389 nan 8.270 nan 0.000 0.434 290 W N 0.723 122.059 121.300 0.061 0.000 2.358 290 W HA -0.121 4.539 4.660 0.000 0.000 0.303 290 W C 2.017 178.638 176.519 0.170 0.000 1.208 290 W CA 0.515 57.943 57.345 0.138 0.000 1.274 290 W CB -0.185 29.412 29.460 0.228 0.000 1.138 290 W HN 0.049 nan 8.180 nan 0.000 0.515 291 I N -0.132 120.617 120.570 0.298 0.000 2.179 291 I HA -0.349 3.821 4.170 0.000 0.000 0.242 291 I C 2.618 178.811 176.117 0.127 0.000 1.088 291 I CA 1.158 62.570 61.300 0.186 0.000 1.357 291 I CB -0.737 37.297 38.000 0.057 0.000 1.051 291 I HN 0.018 nan 8.210 nan 0.000 0.409 292 Q N -0.083 119.752 119.800 0.058 0.000 2.061 292 Q HA -0.304 4.036 4.340 0.000 0.000 0.204 292 Q C 2.210 178.231 176.000 0.034 0.000 0.984 292 Q CA 2.096 57.912 55.803 0.021 0.000 0.846 292 Q CB -0.695 28.026 28.738 -0.027 0.000 0.902 292 Q HN 0.614 nan 8.270 nan 0.000 0.421 293 H N 0.137 119.167 119.070 -0.067 0.000 2.352 293 H HA -0.125 4.431 4.556 0.000 0.000 0.299 293 H C 1.421 176.655 175.328 -0.157 0.000 1.097 293 H CA 1.766 57.723 56.048 -0.152 0.000 1.311 293 H CB 0.067 29.682 29.762 -0.245 0.000 1.377 293 H HN 0.284 nan 8.280 nan 0.000 0.504 294 H N -0.955 118.167 119.070 0.086 0.000 2.539 294 H HA 0.369 4.925 4.556 0.000 0.000 0.267 294 H C 0.514 175.797 175.328 -0.075 0.000 0.982 294 H CA 0.704 56.748 56.048 -0.007 0.000 1.146 294 H CB 0.213 30.035 29.762 0.099 0.000 1.382 294 H HN 0.423 nan 8.280 nan 0.000 0.577 295 A N 1.248 124.070 122.820 0.002 0.000 3.159 295 A HA 0.436 4.756 4.320 0.000 0.000 0.301 295 A C -0.043 177.551 177.584 0.017 0.000 1.271 295 A CA -0.315 51.666 52.037 -0.092 0.000 0.998 295 A CB -0.790 18.164 19.000 -0.076 0.000 1.101 295 A HN 0.251 nan 8.150 nan 0.000 0.610 296 L N 0.000 121.224 121.223 0.002 0.000 2.949 296 L HA 0.000 4.340 4.340 0.000 0.000 0.249 296 L CA 0.000 54.873 54.840 0.055 0.000 0.813 296 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502