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_C 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 0.021 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 L N 2.216 123.453 121.223 0.023 0.000 2.540 2 L HA 0.012 4.351 4.340 -0.002 0.000 0.276 2 L C 0.911 177.801 176.870 0.034 0.000 1.212 2 L CA 0.120 54.976 54.840 0.027 0.000 0.893 2 L CB 0.176 42.250 42.059 0.026 0.000 1.138 2 L HN 0.757 nan 8.230 nan 0.000 0.491 3 K N 2.273 122.696 120.400 0.038 0.000 2.103 3 K HA -0.213 4.106 4.320 -0.002 0.000 0.207 3 K C 1.748 178.385 176.600 0.060 0.000 1.048 3 K CA 1.146 57.465 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 0.439 nan 8.250 nan 0.000 0.444 4 L N 1.575 122.826 121.223 0.047 0.000 2.083 4 L HA -0.190 4.149 4.340 -0.002 0.000 0.209 4 L C 2.230 179.126 176.870 0.043 0.000 1.083 4 L CA 1.632 56.498 54.840 0.043 0.000 0.752 4 L CB -0.268 41.811 42.059 0.032 0.000 0.899 4 L HN 0.189 nan 8.230 nan 0.000 0.433 5 Q N -1.537 118.287 119.800 0.040 0.000 2.084 5 Q HA -0.196 4.143 4.340 -0.002 0.000 0.202 5 Q C 1.952 177.978 176.000 0.044 0.000 0.978 5 Q CA 2.236 58.062 55.803 0.038 0.000 0.844 5 Q CB -0.080 28.679 28.738 0.035 0.000 0.898 5 Q HN 0.526 nan 8.270 nan 0.000 0.426 6 T N 1.200 115.784 114.554 0.050 0.000 2.746 6 T HA -0.102 4.247 4.350 -0.002 0.000 0.267 6 T C 1.817 176.567 174.700 0.083 0.000 1.039 6 T CA 0.843 62.978 62.100 0.058 0.000 1.142 6 T CB -0.144 68.757 68.868 0.056 0.000 0.866 6 T HN 0.195 nan 8.240 nan 0.000 0.444 7 L N 0.646 121.928 121.223 0.098 0.000 2.027 7 L HA -0.127 4.212 4.340 -0.002 0.000 0.206 7 L C 2.899 179.816 176.870 0.077 0.000 1.074 7 L CA 1.429 56.340 54.840 0.117 0.000 0.745 7 L CB -0.673 41.444 42.059 0.096 0.000 0.898 7 L HN 0.304 nan 8.230 nan 0.000 0.433 8 Q N -0.118 119.714 119.800 0.053 0.000 2.135 8 Q HA -0.201 4.138 4.340 -0.002 0.000 0.204 8 Q C 2.421 178.443 176.000 0.036 0.000 0.981 8 Q CA 1.705 57.531 55.803 0.038 0.000 0.856 8 Q CB -0.272 28.484 28.738 0.030 0.000 0.902 8 Q HN 0.557 nan 8.270 nan 0.000 0.425 9 A N 0.675 123.519 122.820 0.040 0.000 1.902 9 A HA -0.154 4.165 4.320 -0.002 0.000 0.217 9 A C 2.046 179.655 177.584 0.041 0.000 1.181 9 A CA 1.033 53.090 52.037 0.032 0.000 0.623 9 A CB -0.631 18.387 19.000 0.030 0.000 0.818 9 A HN 0.296 nan 8.150 nan 0.000 0.443 10 L N -0.503 120.758 121.223 0.063 0.000 2.046 10 L HA -0.190 4.149 4.340 -0.002 0.000 0.208 10 L C 2.476 179.387 176.870 0.068 0.000 1.077 10 L CA 1.267 56.155 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 0.397 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 3.762 4.170 -0.002 0.000 0.245 11 I C 2.804 178.937 176.117 0.027 0.000 1.097 11 I CA 1.314 62.637 61.300 0.039 0.000 1.363 11 I CB -0.465 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 1.121 120.435 119.300 0.023 0.000 2.440 12 C HA -0.107 4.352 4.460 -0.002 0.000 0.278 12 C C 2.744 177.741 174.990 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 0.687 121.269 120.570 0.020 0.000 2.226 13 I HA -0.200 3.969 4.170 -0.002 0.000 0.245 13 I C 2.630 178.760 176.117 0.021 0.000 1.100 13 I CA 2.126 63.438 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 0.500 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 4.039 4.350 -0.002 0.000 0.195 14 E C 2.078 178.687 176.600 0.016 0.000 0.992 14 E CA 1.616 58.031 56.400 0.025 0.000 0.804 14 E CB 0.002 29.720 29.700 0.031 0.000 0.741 14 E HN 0.546 nan 8.360 nan 0.000 0.458 15 E N -0.002 120.206 120.200 0.013 0.000 2.051 15 E HA -0.127 4.221 4.350 -0.002 0.000 0.189 15 E C 2.057 178.660 176.600 0.004 0.000 0.979 15 E CA 1.452 57.856 56.400 0.007 0.000 0.803 15 E CB 0.262 29.964 29.700 0.005 0.000 0.761 15 E HN 0.288 nan 8.360 nan 0.000 0.451 16 V N -3.151 116.766 119.914 0.004 0.000 3.590 16 V HA 0.429 4.548 4.120 -0.002 0.000 0.265 16 V C 1.304 177.400 176.094 0.003 0.000 1.239 16 V CA 0.619 62.919 62.300 0.001 0.000 1.117 16 V CB 0.193 32.014 31.823 -0.004 0.000 0.818 16 V HN 0.367 nan 8.190 nan 0.000 0.451 17 G N 0.254 109.058 108.800 0.006 0.000 2.147 17 G HA2 -0.205 3.753 3.960 -0.002 0.000 0.244 17 G HA3 -0.205 3.753 3.960 -0.002 0.000 0.244 17 G C 0.166 175.070 174.900 0.007 0.000 1.005 17 G CA 0.620 45.725 45.100 0.007 0.000 0.713 17 G HN 1.590 nan 8.290 nan 0.000 0.515 18 S N -1.427 114.277 115.700 0.006 0.000 2.592 18 S HA 0.532 5.000 4.470 -0.002 0.000 0.275 18 S C 0.815 175.418 174.600 0.005 0.000 1.169 18 S CA 0.209 58.412 58.200 0.005 0.000 0.958 18 S CB 1.374 64.574 63.200 0.001 0.000 1.095 18 S HN 1.012 nan 8.310 nan 0.000 0.471 19 L N 5.327 126.554 121.223 0.006 0.000 2.056 19 L HA 0.046 4.385 4.340 -0.002 0.000 0.207 19 L C 2.517 179.388 176.870 0.003 0.000 1.078 19 L CA 1.307 56.151 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 4.204 4.340 -0.002 0.000 0.235 20 R C 2.322 178.619 176.300 -0.005 0.000 1.131 20 R CA 1.321 57.421 56.100 0.000 0.000 0.960 20 R CB -0.616 29.685 30.300 0.002 0.000 0.856 20 R HN 0.502 nan 8.270 nan 0.000 0.436 21 A N 1.308 124.124 122.820 -0.006 0.000 1.930 21 A HA -0.074 4.245 4.320 -0.002 0.000 0.217 21 A C 2.375 179.946 177.584 -0.022 0.000 1.175 21 A CA 1.581 53.610 52.037 -0.013 0.000 0.627 21 A CB -0.565 18.428 19.000 -0.010 0.000 0.815 21 A HN 0.393 nan 8.150 nan 0.000 0.443 22 A N -0.057 122.754 122.820 -0.015 0.000 1.898 22 A HA 0.179 4.498 4.320 -0.002 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 -1.090 121.720 122.820 -0.015 0.000 1.883 23 A HA -0.224 4.095 4.320 -0.002 0.000 0.217 23 A C 2.144 179.710 177.584 -0.031 0.000 1.186 23 A CA 1.797 53.827 52.037 -0.012 0.000 0.624 23 A CB -0.516 18.485 19.000 0.002 0.000 0.822 23 A HN 0.492 nan 8.150 nan 0.000 0.444 24 Q N -0.709 119.068 119.800 -0.037 0.000 2.084 24 Q HA -0.130 4.209 4.340 -0.002 0.000 0.202 24 Q C 2.206 178.108 176.000 -0.163 0.000 0.978 24 Q CA 1.527 57.297 55.803 -0.054 0.000 0.844 24 Q CB -0.576 28.143 28.738 -0.031 0.000 0.898 24 Q HN 0.747 nan 8.270 nan 0.000 0.426 25 L N 0.056 121.186 121.223 -0.155 0.000 2.046 25 L HA -0.113 4.225 4.340 -0.002 0.000 0.208 25 L C 1.839 178.510 176.870 -0.331 0.000 1.077 25 L CA 0.978 55.691 54.840 -0.212 0.000 0.747 25 L CB -0.058 41.936 42.059 -0.108 0.000 0.896 25 L HN 0.153 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 0.031 4.370 4.340 -0.002 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 -0.631 41.406 42.059 -0.036 0.000 1.033 26 L HN 0.380 nan 8.230 nan 0.000 0.450 27 H N -1.049 118.027 119.070 0.010 0.000 2.756 27 H HA -0.146 4.409 4.556 -0.002 0.000 0.315 27 H C -0.374 174.959 175.328 0.010 0.000 1.210 27 H CA -0.056 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 0.254 nan 8.280 nan 0.000 0.427 28 L N -0.242 121.027 121.223 0.076 0.000 2.330 28 L HA 0.395 4.734 4.340 -0.002 0.000 0.271 28 L C 0.755 177.651 176.870 0.042 0.000 1.013 28 L CA -0.865 54.008 54.840 0.054 0.000 0.816 28 L CB 1.800 43.879 42.059 0.033 0.000 1.287 28 L HN 0.219 nan 8.230 nan 0.000 0.435 29 S N 0.783 116.505 115.700 0.035 0.000 2.525 29 S HA 0.019 4.488 4.470 -0.002 0.000 0.285 29 S C 0.900 175.511 174.600 0.019 0.000 1.283 29 S CA -0.147 58.069 58.200 0.026 0.000 1.072 29 S CB 0.698 63.911 63.200 0.021 0.000 0.867 29 S HN 0.707 nan 8.310 nan 0.000 0.492 30 Q N 4.975 124.785 119.800 0.016 0.000 2.030 30 Q HA -0.081 4.258 4.340 -0.002 0.000 0.204 30 Q C -0.548 175.457 176.000 0.009 0.000 0.986 30 Q CA 1.711 57.521 55.803 0.011 0.000 0.843 30 Q CB -0.921 27.823 28.738 0.009 0.000 0.904 30 Q HN 0.678 nan 8.270 nan 0.000 0.420 31 P HA -0.163 nan 4.420 nan 0.000 0.216 31 P C 0.874 178.178 177.300 0.006 0.000 1.150 31 P CA 1.884 64.987 63.100 0.006 0.000 0.837 31 P CB -0.075 31.628 31.700 0.006 0.000 0.786 32 A N 0.104 122.929 122.820 0.009 0.000 1.883 32 A HA -0.183 4.136 4.320 -0.002 0.000 0.217 32 A C 2.248 179.837 177.584 0.009 0.000 1.186 32 A CA 1.797 53.840 52.037 0.009 0.000 0.624 32 A CB -1.670 17.338 19.000 0.013 0.000 0.822 32 A HN 0.200 nan 8.150 nan 0.000 0.444 33 L N -0.226 121.004 121.223 0.011 0.000 2.056 33 L HA -0.077 4.261 4.340 -0.002 0.000 0.207 33 L C 2.567 179.440 176.870 0.006 0.000 1.078 33 L CA 2.559 57.406 54.840 0.011 0.000 0.749 33 L CB -0.834 41.233 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 4.247 4.470 -0.002 0.000 0.224 34 S C 2.166 176.763 174.600 -0.005 0.000 1.035 34 S CA 1.451 59.651 58.200 -0.000 0.000 1.018 34 S CB -0.534 62.666 63.200 0.000 0.000 0.876 34 S HN 0.670 nan 8.310 nan 0.000 0.448 35 A N 1.193 124.011 122.820 -0.003 0.000 1.933 35 A HA 0.217 4.536 4.320 -0.002 0.000 0.218 35 A C 2.458 180.036 177.584 -0.009 0.000 1.175 35 A CA 1.848 53.880 52.037 -0.007 0.000 0.628 35 A CB -1.324 17.674 19.000 -0.004 0.000 0.814 35 A HN 0.779 nan 8.150 nan 0.000 0.444 36 A N -0.159 122.658 122.820 -0.004 0.000 1.902 36 A HA -0.062 4.257 4.320 -0.002 0.000 0.217 36 A C 2.111 179.688 177.584 -0.013 0.000 1.181 36 A CA 1.525 53.559 52.037 -0.004 0.000 0.623 36 A CB -0.537 18.467 19.000 0.007 0.000 0.818 36 A HN 0.495 nan 8.150 nan 0.000 0.443 37 I N -0.996 119.566 120.570 -0.014 0.000 2.286 37 I HA -0.238 3.930 4.170 -0.002 0.000 0.245 37 I C 2.718 178.807 176.117 -0.047 0.000 1.104 37 I CA 1.583 62.866 61.300 -0.029 0.000 1.397 37 I CB -0.241 37.749 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 4.031 4.340 -0.002 0.000 0.206 38 Q C 2.154 178.124 176.000 -0.050 0.000 0.989 38 Q CA 2.018 57.796 55.803 -0.041 0.000 0.853 38 Q CB -0.347 28.374 28.738 -0.029 0.000 0.907 38 Q HN 0.473 nan 8.270 nan 0.000 0.418 39 Q N -0.907 118.868 119.800 -0.040 0.000 2.124 39 Q HA -0.166 4.173 4.340 -0.002 0.000 0.202 39 Q C 1.956 177.921 176.000 -0.058 0.000 0.977 39 Q CA 1.399 57.178 55.803 -0.041 0.000 0.850 39 Q CB -0.185 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 1.239 122.420 121.223 -0.070 0.000 2.017 40 L HA -0.164 4.175 4.340 -0.002 0.000 0.208 40 L C 1.810 178.583 176.870 -0.162 0.000 1.073 40 L CA 1.949 56.722 54.840 -0.111 0.000 0.745 40 L CB -0.459 41.525 42.059 -0.125 0.000 0.894 40 L HN 0.216 nan 8.230 nan 0.000 0.432 41 E N -0.479 119.630 120.200 -0.153 0.000 2.085 41 E HA -0.240 4.109 4.350 -0.002 0.000 0.194 41 E C 1.782 178.301 176.600 -0.136 0.000 0.994 41 E CA 1.390 57.694 56.400 -0.161 0.000 0.801 41 E CB -0.236 29.391 29.700 -0.122 0.000 0.743 41 E HN 0.584 nan 8.360 nan 0.000 0.453 42 D N 0.811 121.151 120.400 -0.100 0.000 2.117 42 D HA -0.156 4.483 4.640 -0.002 0.000 0.197 42 D C 1.758 178.008 176.300 -0.083 0.000 0.987 42 D CA 1.074 55.024 54.000 -0.083 0.000 0.829 42 D CB -0.201 40.563 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 -0.082 0.000 2.072 43 E HA -0.068 4.280 4.350 -0.002 0.000 0.191 43 E C 2.225 178.775 176.600 -0.083 0.000 0.985 43 E CA 0.457 56.815 56.400 -0.069 0.000 0.801 43 E CB -0.070 29.597 29.700 -0.054 0.000 0.750 43 E HN 0.253 nan 8.360 nan 0.000 0.452 44 L N 0.451 121.600 121.223 -0.123 0.000 2.478 44 L HA -0.014 4.325 4.340 -0.002 0.000 0.223 44 L C 0.507 177.287 176.870 -0.150 0.000 1.140 44 L CA 0.404 55.162 54.840 -0.137 0.000 0.842 44 L CB -0.235 41.694 42.059 -0.217 0.000 0.953 44 L HN 0.059 nan 8.230 nan 0.000 0.452 45 K N -0.492 119.818 120.400 -0.150 0.000 3.071 45 K HA -0.185 4.134 4.320 -0.002 0.000 0.265 45 K C -0.129 176.311 176.600 -0.266 0.000 1.060 45 K CA 0.419 56.606 56.287 -0.166 0.000 0.767 45 K CB -1.625 30.800 32.500 -0.125 0.000 1.241 45 K HN 0.431 nan 8.250 nan 0.000 0.486 46 A N -0.272 122.361 122.820 -0.312 0.000 2.604 46 A HA 0.643 4.961 4.320 -0.002 0.000 0.295 46 A C -2.926 174.486 177.584 -0.286 0.000 1.067 46 A CA -1.355 50.395 52.037 -0.477 0.000 0.683 46 A CB 1.455 19.865 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 0.033 0.000 1.239 47 P CA -0.266 62.802 63.100 -0.053 0.000 0.789 47 P CB 0.741 32.445 31.700 0.008 0.000 0.933 48 L N 1.226 122.446 121.223 -0.004 0.000 2.416 48 L HA 0.224 4.563 4.340 -0.002 0.000 0.216 48 L C 0.682 177.589 176.870 0.062 0.000 1.098 48 L CA 0.562 55.421 54.840 0.032 0.000 0.840 48 L CB -0.105 41.923 42.059 -0.053 0.000 0.981 48 L HN 0.270 nan 8.230 nan 0.000 0.462 49 L N -0.383 120.865 121.223 0.042 0.000 2.370 49 L HA 0.603 4.941 4.340 -0.002 0.000 0.266 49 L C -1.052 175.842 176.870 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 2.294 122.229 119.914 0.035 0.000 2.709 50 V HA 0.554 4.673 4.120 -0.002 0.000 0.308 50 V C -0.554 175.553 176.094 0.021 0.000 1.062 50 V CA -0.627 61.691 62.300 0.030 0.000 0.901 50 V CB 2.251 34.095 31.823 0.035 0.000 1.003 50 V HN 0.808 nan 8.190 nan 0.000 0.425 51 R N 3.622 124.132 120.500 0.016 0.000 2.490 51 R HA 0.640 4.979 4.340 -0.002 0.000 0.280 51 R C 0.009 176.316 176.300 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 31.292 30.300 0.009 0.000 1.003 51 R HN 1.030 nan 8.270 nan 0.000 0.470 52 T N -0.085 114.474 114.554 0.009 0.000 2.888 52 T HA 0.457 4.806 4.350 -0.002 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 70.318 68.868 0.007 0.000 1.214 52 T HN 0.485 nan 8.240 nan 0.000 0.533 53 K N -0.189 120.214 120.400 0.005 0.000 2.148 53 K HA 0.078 4.397 4.320 -0.002 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 -1.733 30.769 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 4.632 4.340 -0.002 0.000 0.233 54 R C 2.365 178.668 176.300 0.004 0.000 1.137 54 R CA 2.532 58.635 56.100 0.004 0.000 0.945 54 R CB -1.045 29.257 30.300 0.004 0.000 0.845 54 R HN 1.114 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 0.362 4.321 3.960 -0.002 0.000 0.104 55 G HA3 0.362 4.321 3.960 -0.002 0.000 0.104 55 G C -0.468 174.437 174.900 0.008 0.000 0.958 55 G CA 0.616 45.720 45.100 0.006 0.000 1.324 55 G HN 1.356 nan 8.290 nan 0.000 0.549 56 V N -1.442 118.478 119.914 0.010 0.000 3.007 56 V HA 0.944 5.063 4.120 -0.002 0.000 0.311 56 V C -0.509 175.595 176.094 0.015 0.000 1.120 56 V CA -0.417 61.891 62.300 0.013 0.000 0.980 56 V CB 1.441 33.273 31.823 0.015 0.000 1.033 56 V HN 0.846 nan 8.190 nan 0.000 0.429 57 S N 2.173 117.884 115.700 0.019 0.000 2.634 57 S HA 0.767 5.236 4.470 -0.002 0.000 0.296 57 S C -0.515 174.104 174.600 0.030 0.000 1.104 57 S CA -0.821 57.392 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 2.371 123.615 121.223 0.035 0.000 2.426 58 L HA 0.273 4.612 4.340 -0.002 0.000 0.271 58 L C 1.244 178.140 176.870 0.043 0.000 1.169 58 L CA -0.428 54.443 54.840 0.051 0.000 0.836 58 L CB 0.381 42.475 42.059 0.059 0.000 1.112 58 L HN 0.794 nan 8.230 nan 0.000 0.465 59 T N -1.649 112.944 114.554 0.066 0.000 2.732 59 T HA 0.061 4.410 4.350 -0.002 0.000 0.287 59 T C 1.356 176.047 174.700 -0.015 0.000 0.993 59 T CA -0.218 61.913 62.100 0.052 0.000 0.966 59 T CB 0.992 69.960 68.868 0.166 0.000 1.047 59 T HN 0.731 nan 8.240 nan 0.000 0.527 60 S N 0.415 116.017 115.700 -0.164 0.000 2.370 60 S HA -0.166 4.303 4.470 -0.002 0.000 0.226 60 S C 1.723 176.172 174.600 -0.250 0.000 1.033 60 S CA 1.120 59.152 58.200 -0.280 0.000 1.011 60 S CB -1.198 61.715 63.200 -0.479 0.000 0.852 60 S HN 0.641 nan 8.310 nan 0.000 0.457 61 F N 2.739 122.716 119.950 0.045 0.000 2.134 61 F HA 0.176 4.702 4.527 -0.002 0.000 0.299 61 F C 2.916 178.781 175.800 0.109 0.000 1.097 61 F CA 0.609 58.648 58.000 0.064 0.000 1.264 61 F CB -1.356 37.660 39.000 0.027 0.000 1.001 61 F HN 0.372 nan 8.300 nan 0.000 0.479 62 G N -0.724 108.225 108.800 0.248 0.000 2.422 62 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.218 62 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.218 62 G C 1.516 176.538 174.900 0.203 0.000 1.146 62 G CA 0.557 45.789 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 0.055 4.394 4.340 -0.002 0.000 0.200 63 Q C 3.017 179.067 176.000 0.084 0.000 0.974 63 Q CA 1.265 57.111 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 0.461 nan 8.270 nan 0.000 0.430 64 A N 0.574 123.462 122.820 0.113 0.000 1.877 64 A HA -0.208 4.111 4.320 -0.002 0.000 0.216 64 A C 1.897 179.617 177.584 0.227 0.000 1.186 64 A CA 1.285 53.404 52.037 0.137 0.000 0.620 64 A CB -0.854 18.251 19.000 0.175 0.000 0.822 64 A HN 0.457 nan 8.150 nan 0.000 0.443 65 F N -0.382 119.671 119.950 0.172 0.000 2.171 65 F HA -0.163 4.363 4.527 -0.002 0.000 0.300 65 F C 2.139 178.035 175.800 0.159 0.000 1.090 65 F CA 2.144 60.272 58.000 0.213 0.000 1.293 65 F CB -0.208 38.878 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 4.294 4.480 -0.002 0.000 0.263 66 M C 1.892 178.140 176.300 -0.087 0.000 1.062 66 M CA 1.720 57.036 55.300 0.028 0.000 1.105 66 M CB -0.556 32.090 32.600 0.077 0.000 1.385 66 M HN 0.048 nan 8.290 nan 0.000 0.417 67 K N -1.151 119.176 120.400 -0.121 0.000 2.063 67 K HA -0.187 4.132 4.320 -0.002 0.000 0.208 67 K C 2.004 178.437 176.600 -0.279 0.000 1.048 67 K CA 1.569 57.729 56.287 -0.211 0.000 0.928 67 K CB -0.590 31.743 32.500 -0.278 0.000 0.713 67 K HN 0.535 nan 8.250 nan 0.000 0.442 68 H N 0.282 119.228 119.070 -0.208 0.000 2.357 68 H HA -0.003 4.552 4.556 -0.002 0.000 0.301 68 H C 2.258 177.400 175.328 -0.309 0.000 1.082 68 H CA 1.354 57.244 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 1.759 124.386 122.820 -0.323 0.000 1.908 69 A HA -0.220 4.099 4.320 -0.002 0.000 0.218 69 A C 2.527 180.052 177.584 -0.099 0.000 1.181 69 A CA 1.625 53.518 52.037 -0.240 0.000 0.627 69 A CB -0.480 18.411 19.000 -0.180 0.000 0.818 69 A HN 0.331 nan 8.150 nan 0.000 0.445 70 R N -0.712 119.737 120.500 -0.084 0.000 2.081 70 R HA -0.014 4.325 4.340 -0.002 0.000 0.235 70 R C 2.085 178.357 176.300 -0.046 0.000 1.131 70 R CA 1.375 57.445 56.100 -0.050 0.000 0.960 70 R CB -0.511 29.761 30.300 -0.047 0.000 0.856 70 R HN 0.513 nan 8.270 nan 0.000 0.436 71 L N 0.338 121.525 121.223 -0.060 0.000 2.046 71 L HA -0.192 4.147 4.340 -0.002 0.000 0.208 71 L C 2.330 179.185 176.870 -0.026 0.000 1.077 71 L CA 1.306 56.122 54.840 -0.040 0.000 0.747 71 L CB -0.339 41.696 42.059 -0.041 0.000 0.896 71 L HN 0.174 nan 8.230 nan 0.000 0.432 72 I N -1.256 119.294 120.570 -0.032 0.000 2.252 72 I HA -0.233 3.935 4.170 -0.002 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 -0.194 37.786 38.000 -0.032 0.000 1.064 72 I HN -0.025 nan 8.210 nan 0.000 0.414 73 V N 0.436 120.342 119.914 -0.012 0.000 2.343 73 V HA -0.284 3.835 4.120 -0.002 0.000 0.247 73 V C 2.504 178.598 176.094 0.000 0.000 1.051 73 V CA 2.471 64.771 62.300 -0.000 0.000 1.036 73 V CB -0.889 30.936 31.823 0.003 0.000 0.654 73 V HN 0.465 nan 8.190 nan 0.000 0.451 74 T N -0.639 113.912 114.554 -0.006 0.000 2.746 74 T HA -0.230 4.119 4.350 -0.002 0.000 0.267 74 T C 1.921 176.621 174.700 -0.001 0.000 1.039 74 T CA 1.806 63.904 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 1.038 121.236 120.200 -0.003 0.000 2.106 75 E HA -0.056 4.292 4.350 -0.002 0.000 0.192 75 E C 2.392 178.995 176.600 0.004 0.000 0.984 75 E CA 1.028 57.428 56.400 -0.000 0.000 0.806 75 E CB -0.300 29.399 29.700 -0.001 0.000 0.750 75 E HN 0.338 nan 8.360 nan 0.000 0.458 76 S N -0.090 115.613 115.700 0.005 0.000 2.368 76 S HA -0.140 4.329 4.470 -0.002 0.000 0.224 76 S C 1.909 176.516 174.600 0.011 0.000 1.029 76 S CA 1.196 59.401 58.200 0.009 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 1.239 121.746 120.500 0.011 0.000 2.075 77 R HA 0.026 4.365 4.340 -0.002 0.000 0.232 77 R C 2.403 178.710 176.300 0.012 0.000 1.126 77 R CA 1.057 57.165 56.100 0.013 0.000 0.963 77 R CB -0.107 30.200 30.300 0.011 0.000 0.858 77 R HN 0.261 nan 8.270 nan 0.000 0.435 78 R N 0.011 120.516 120.500 0.009 0.000 2.091 78 R HA -0.107 4.231 4.340 -0.002 0.000 0.238 78 R C 2.363 178.669 176.300 0.010 0.000 1.136 78 R CA 1.504 57.610 56.100 0.009 0.000 0.959 78 R CB -0.373 29.931 30.300 0.006 0.000 0.856 78 R HN 0.286 nan 8.270 nan 0.000 0.437 79 A N 1.027 123.853 122.820 0.009 0.000 1.883 79 A HA -0.210 4.109 4.320 -0.002 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 -0.378 18.626 19.000 0.007 0.000 0.822 79 A HN 0.244 nan 8.150 nan 0.000 0.444 80 Q N -0.342 119.468 119.800 0.016 0.000 2.084 80 Q HA -0.196 4.143 4.340 -0.002 0.000 0.202 80 Q C 1.943 177.958 176.000 0.025 0.000 0.978 80 Q CA 1.713 57.529 55.803 0.021 0.000 0.844 80 Q CB -0.353 28.398 28.738 0.022 0.000 0.898 80 Q HN 0.815 nan 8.270 nan 0.000 0.426 81 E N 0.759 120.972 120.200 0.022 0.000 2.051 81 E HA -0.208 4.141 4.350 -0.002 0.000 0.192 81 E C 1.986 178.602 176.600 0.026 0.000 0.991 81 E CA 0.961 57.376 56.400 0.024 0.000 0.799 81 E CB -0.037 29.676 29.700 0.020 0.000 0.748 81 E HN 0.397 nan 8.360 nan 0.000 0.449 82 E N 0.564 120.777 120.200 0.021 0.000 2.047 82 E HA -0.195 4.153 4.350 -0.002 0.000 0.191 82 E C 2.086 178.700 176.600 0.023 0.000 0.987 82 E CA 0.798 57.210 56.400 0.020 0.000 0.799 82 E CB 0.122 29.829 29.700 0.012 0.000 0.752 82 E HN 0.105 nan 8.360 nan 0.000 0.449 83 I N 1.190 121.773 120.570 0.021 0.000 2.226 83 I HA -0.165 4.004 4.170 -0.002 0.000 0.245 83 I C 2.555 178.701 176.117 0.047 0.000 1.100 83 I CA 1.542 62.856 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 0.245 109.074 108.800 0.049 0.000 2.440 84 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.218 84 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.218 84 G C 1.542 176.485 174.900 0.072 0.000 1.154 84 G CA 0.365 45.502 45.100 0.063 0.000 0.767 84 G HN 0.331 nan 8.290 nan 0.000 0.552 85 Q N 0.036 119.871 119.800 0.059 0.000 2.079 85 Q HA 0.059 4.398 4.340 -0.002 0.000 0.200 85 Q C 2.837 178.885 176.000 0.080 0.000 0.974 85 Q CA 0.806 56.647 55.803 0.063 0.000 0.840 85 Q CB -0.428 28.338 28.738 0.047 0.000 0.898 85 Q HN 0.522 nan 8.270 nan 0.000 0.430 86 L N 0.054 121.320 121.223 0.070 0.000 2.056 86 L HA -0.115 4.224 4.340 -0.002 0.000 0.207 86 L C 2.731 179.686 176.870 0.141 0.000 1.078 86 L CA 1.130 56.016 54.840 0.077 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 0.520 121.110 120.500 0.150 0.000 2.081 87 R HA -0.139 4.199 4.340 -0.002 0.000 0.235 87 R C 2.263 178.742 176.300 0.298 0.000 1.131 87 R CA 1.534 57.801 56.100 0.278 0.000 0.960 87 R CB -0.555 29.884 30.300 0.231 0.000 0.856 87 R HN 0.368 nan 8.270 nan 0.000 0.436 88 G N 0.654 109.566 108.800 0.187 0.000 2.440 88 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.218 88 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.218 88 G C 1.479 176.476 174.900 0.161 0.000 1.154 88 G CA 0.626 45.814 45.100 0.147 0.000 0.767 88 G HN 0.320 nan 8.290 nan 0.000 0.552 89 R N -1.383 119.231 120.500 0.189 0.000 2.090 89 R HA -0.053 4.285 4.340 -0.002 0.000 0.228 89 R C 2.241 178.720 176.300 0.298 0.000 1.110 89 R CA 1.075 57.302 56.100 0.213 0.000 0.973 89 R CB -0.339 30.070 30.300 0.181 0.000 0.869 89 R HN 0.538 nan 8.270 nan 0.000 0.440 90 W N 2.374 123.737 121.300 0.105 0.000 2.378 90 W HA -0.124 4.534 4.660 -0.002 0.000 0.313 90 W C 0.571 177.154 176.519 0.106 0.000 1.197 90 W CA 1.070 58.481 57.345 0.109 0.000 1.304 90 W CB -0.173 29.337 29.460 0.082 0.000 1.148 90 W HN -0.074 nan 8.180 nan 0.000 0.494 91 E N -0.349 119.871 120.200 0.033 0.000 3.079 91 E HA 0.128 4.477 4.350 -0.002 0.000 0.267 91 E C 0.871 177.420 176.600 -0.084 0.000 1.509 91 E CA 0.424 56.722 56.400 -0.171 0.000 1.630 91 E CB -0.776 28.910 29.700 -0.025 0.000 1.373 91 E HN 0.426 nan 8.360 nan 0.000 0.439 92 G N 0.268 109.021 108.800 -0.079 0.000 3.941 92 G HA2 0.033 3.992 3.960 -0.002 0.000 0.222 92 G HA3 0.033 3.992 3.960 -0.002 0.000 0.222 92 G C -0.323 174.302 174.900 -0.458 0.000 1.118 92 G CA -0.367 44.609 45.100 -0.206 0.000 0.880 92 G HN 0.239 nan 8.290 nan 0.000 0.546 93 H N -0.724 118.358 119.070 0.021 0.000 2.894 93 H HA 0.694 5.249 4.556 -0.002 0.000 0.367 93 H C -1.076 174.278 175.328 0.043 0.000 1.144 93 H CA -0.513 55.564 56.048 0.048 0.000 1.180 93 H CB 2.405 32.203 29.762 0.060 0.000 1.758 93 H HN 0.040 nan 8.280 nan 0.000 0.541 94 I N 1.566 122.237 120.570 0.168 0.000 2.569 94 I HA 0.375 4.544 4.170 -0.002 0.000 0.290 94 I C -0.657 175.531 176.117 0.119 0.000 1.088 94 I CA -0.584 60.791 61.300 0.125 0.000 1.047 94 I CB 2.390 40.435 38.000 0.074 0.000 1.237 94 I HN 0.583 nan 8.210 nan 0.000 0.421 95 T N 6.093 120.687 114.554 0.067 0.000 2.841 95 T HA 0.781 5.130 4.350 -0.002 0.000 0.285 95 T C -0.989 173.653 174.700 -0.097 0.000 0.991 95 T CA -0.414 61.683 62.100 -0.006 0.000 0.966 95 T CB 0.805 69.656 68.868 -0.028 0.000 0.962 95 T HN 0.464 nan 8.240 nan 0.000 0.438 96 F N 2.014 121.716 119.950 -0.414 0.000 2.685 96 F HA 0.923 5.449 4.527 -0.001 0.000 0.315 96 F C -1.037 174.574 175.800 -0.315 0.000 1.126 96 F CA -1.488 56.148 58.000 -0.606 0.000 0.950 96 F CB 0.915 39.038 39.000 -1.462 0.000 1.360 96 F HN 0.757 nan 8.300 nan 0.000 0.469 97 A N 1.189 123.888 122.820 -0.201 0.000 2.356 97 A HA 0.980 5.298 4.320 -0.002 0.000 0.323 97 A C -1.162 176.447 177.584 0.042 0.000 1.119 97 A CA -0.374 51.568 52.037 -0.158 0.000 0.790 97 A CB 1.111 20.089 19.000 -0.038 0.000 1.273 97 A HN 1.852 nan 8.150 nan 0.000 0.452 98 A N 0.805 123.626 122.820 0.002 0.000 2.486 98 A HA 0.748 5.067 4.320 -0.002 0.000 0.300 98 A C 0.093 177.723 177.584 0.076 0.000 1.048 98 A CA 0.104 52.213 52.037 0.119 0.000 0.696 98 A CB 1.049 20.142 19.000 0.156 0.000 1.278 98 A HN 2.037 nan 8.150 nan 0.000 0.405 99 S N 1.988 117.743 115.700 0.092 0.000 2.632 99 S HA 0.523 4.991 4.470 -0.002 0.000 0.267 99 S C -1.890 172.709 174.600 -0.002 0.000 1.276 99 S CA -0.856 57.375 58.200 0.051 0.000 0.998 99 S CB 0.701 63.935 63.200 0.057 0.000 0.953 99 S HN 0.360 nan 8.310 nan 0.000 0.547 100 P HA -0.060 nan 4.420 nan 0.000 0.215 100 P C 1.571 178.820 177.300 -0.085 0.000 1.153 100 P CA 2.004 65.033 63.100 -0.117 0.000 0.853 100 P CB -0.307 31.192 31.700 -0.334 0.000 0.788 101 A N -0.671 122.099 122.820 -0.083 0.000 1.933 101 A HA -0.165 4.154 4.320 -0.002 0.000 0.218 101 A C 2.115 179.660 177.584 -0.065 0.000 1.175 101 A CA 1.370 53.378 52.037 -0.047 0.000 0.628 101 A CB -1.369 17.644 19.000 0.021 0.000 0.814 101 A HN 0.033 nan 8.150 nan 0.000 0.444 102 I N -0.034 120.518 120.570 -0.029 0.000 2.163 102 I HA -0.189 3.980 4.170 -0.002 0.000 0.240 102 I C 2.971 179.094 176.117 0.010 0.000 1.081 102 I CA 1.382 62.675 61.300 -0.011 0.000 1.353 102 I CB -1.691 36.348 38.000 0.065 0.000 1.054 102 I HN 0.347 nan 8.210 nan 0.000 0.407 103 A N 0.629 123.462 122.820 0.022 0.000 1.978 103 A HA -0.166 4.153 4.320 -0.002 0.000 0.220 103 A C 2.348 179.932 177.584 0.001 0.000 1.170 103 A CA 1.544 53.594 52.037 0.021 0.000 0.636 103 A CB -0.733 18.273 19.000 0.011 0.000 0.810 103 A HN 0.460 nan 8.150 nan 0.000 0.448 104 L N -2.562 118.651 121.223 -0.017 0.000 2.416 104 L HA 0.166 4.504 4.340 -0.002 0.000 0.216 104 L C 2.509 179.358 176.870 -0.035 0.000 1.098 104 L CA 0.697 55.524 54.840 -0.021 0.000 0.840 104 L CB -0.077 41.971 42.059 -0.018 0.000 0.981 104 L HN 0.427 nan 8.230 nan 0.000 0.462 105 A N -0.711 122.077 122.820 -0.053 0.000 1.989 105 A HA 0.403 4.722 4.320 -0.002 0.000 0.201 105 A C 2.216 179.757 177.584 -0.072 0.000 1.720 105 A CA 0.712 52.707 52.037 -0.070 0.000 0.956 105 A CB -0.564 18.377 19.000 -0.098 0.000 1.094 105 A HN 0.126 nan 8.150 nan 0.000 0.561 106 A N 0.018 122.793 122.820 -0.075 0.000 1.872 106 A HA 0.089 4.408 4.320 -0.002 0.000 0.214 106 A C 2.125 179.713 177.584 0.006 0.000 1.187 106 A CA 1.377 53.402 52.037 -0.020 0.000 0.614 106 A CB -0.736 18.250 19.000 -0.024 0.000 0.826 106 A HN 0.409 nan 8.150 nan 0.000 0.442 107 L N -0.462 120.775 121.223 0.025 0.000 2.012 107 L HA -0.133 4.206 4.340 -0.002 0.000 0.210 107 L C -0.462 176.417 176.870 0.014 0.000 1.073 107 L CA 1.775 56.653 54.840 0.063 0.000 0.748 107 L CB -1.357 40.766 42.059 0.107 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 1.310 64.381 63.100 -0.048 0.000 0.848 108 P CB 0.114 31.784 31.700 -0.051 0.000 0.787 109 L N -1.243 119.854 121.223 -0.210 0.000 2.109 109 L HA -0.099 4.240 4.340 -0.002 0.000 0.207 109 L C 2.429 179.048 176.870 -0.418 0.000 1.086 109 L CA 1.390 55.982 54.840 -0.414 0.000 0.760 109 L CB -1.028 40.600 42.059 -0.719 0.000 0.910 109 L HN -0.046 nan 8.230 nan 0.000 0.437 110 A N 0.173 122.872 122.820 -0.201 0.000 1.898 110 A HA -0.154 4.165 4.320 -0.002 0.000 0.216 110 A C 2.215 179.835 177.584 0.060 0.000 1.181 110 A CA 1.250 53.373 52.037 0.143 0.000 0.620 110 A CB -0.620 18.551 19.000 0.286 0.000 0.819 110 A HN 0.342 nan 8.150 nan 0.000 0.442 111 L N -0.798 120.449 121.223 0.040 0.000 2.083 111 L HA -0.197 4.142 4.340 -0.002 0.000 0.209 111 L C 3.077 179.983 176.870 0.060 0.000 1.083 111 L CA 1.022 55.913 54.840 0.086 0.000 0.752 111 L CB -0.510 41.599 42.059 0.082 0.000 0.899 111 L HN 0.448 nan 8.230 nan 0.000 0.433 112 A N -0.650 122.141 122.820 -0.049 0.000 1.873 112 A HA -0.172 4.147 4.320 -0.002 0.000 0.215 112 A C 2.508 179.977 177.584 -0.193 0.000 1.186 112 A CA 1.978 53.960 52.037 -0.092 0.000 0.616 112 A CB -0.589 18.347 19.000 -0.108 0.000 0.823 112 A HN 0.361 nan 8.150 nan 0.000 0.442 113 S N -0.882 114.600 115.700 -0.363 0.000 2.356 113 S HA -0.143 4.326 4.470 -0.002 0.000 0.223 113 S C 1.684 175.803 174.600 -0.801 0.000 1.032 113 S CA 1.468 59.191 58.200 -0.796 0.000 1.005 113 S CB -0.584 61.672 63.200 -1.573 0.000 0.867 113 S HN 0.635 nan 8.310 nan 0.000 0.449 114 F N 2.776 122.310 119.950 -0.694 0.000 2.091 114 F HA -0.190 4.335 4.527 -0.002 0.000 0.299 114 F C 2.314 178.132 175.800 0.030 0.000 1.103 114 F CA 1.298 59.188 58.000 -0.183 0.000 1.228 114 F CB -0.721 38.303 39.000 0.039 0.000 0.984 114 F HN 0.177 nan 8.300 nan 0.000 0.477 115 A N 0.505 123.308 122.820 -0.028 0.000 2.019 115 A HA -0.144 4.175 4.320 -0.002 0.000 0.219 115 A C 2.304 179.791 177.584 -0.162 0.000 1.164 115 A CA 1.455 53.443 52.037 -0.082 0.000 0.644 115 A CB -0.679 18.351 19.000 0.050 0.000 0.805 115 A HN 0.507 nan 8.150 nan 0.000 0.449 116 R N -0.842 119.549 120.500 -0.182 0.000 2.073 116 R HA -0.097 4.242 4.340 -0.002 0.000 0.229 116 R C 2.231 178.407 176.300 -0.207 0.000 1.120 116 R CA 1.444 57.443 56.100 -0.169 0.000 0.967 116 R CB -0.200 30.002 30.300 -0.162 0.000 0.862 116 R HN 0.760 nan 8.270 nan 0.000 0.436 117 E N -0.160 119.887 120.200 -0.255 0.000 2.112 117 E HA -0.073 4.275 4.350 -0.002 0.000 0.190 117 E C -0.327 175.851 176.600 -0.704 0.000 0.979 117 E CA 0.694 56.860 56.400 -0.389 0.000 0.814 117 E CB 0.322 29.887 29.700 -0.226 0.000 0.762 117 E HN 0.128 nan 8.360 nan 0.000 0.460 118 F N 0.829 120.477 119.950 -0.503 0.000 2.471 118 F HA 0.293 4.819 4.527 -0.002 0.000 0.318 118 F C -1.850 173.711 175.800 -0.398 0.000 1.308 118 F CA -1.940 55.741 58.000 -0.531 0.000 1.162 118 F CB 1.556 40.011 39.000 -0.908 0.000 1.383 118 F HN 0.013 nan 8.300 nan 0.000 0.552 119 P HA -0.125 nan 4.420 nan 0.000 0.222 119 P C 0.282 177.559 177.300 -0.040 0.000 1.147 119 P CA 1.350 64.397 63.100 -0.088 0.000 0.790 119 P CB 0.422 32.068 31.700 -0.089 0.000 0.780 120 D N -0.485 119.898 120.400 -0.028 0.000 2.424 120 D HA 0.126 4.765 4.640 -0.002 0.000 0.220 120 D C 0.094 176.379 176.300 -0.025 0.000 1.150 120 D CA -0.021 53.967 54.000 -0.021 0.000 0.831 120 D CB 0.871 41.657 40.800 -0.023 0.000 0.981 120 D HN 0.051 nan 8.370 nan 0.000 0.500 121 V N 1.110 121.035 119.914 0.019 0.000 2.427 121 V HA 0.215 4.334 4.120 -0.002 0.000 0.286 121 V C 0.606 176.734 176.094 0.057 0.000 1.034 121 V CA -0.412 61.906 62.300 0.030 0.000 0.893 121 V CB 1.902 33.832 31.823 0.177 0.000 0.982 121 V HN -0.068 nan 8.190 nan 0.000 0.452 122 T N 4.890 119.405 114.554 -0.064 0.000 2.749 122 T HA 0.437 4.786 4.350 -0.002 0.000 0.295 122 T C -0.127 174.632 174.700 0.098 0.000 0.936 122 T CA -0.136 61.975 62.100 0.018 0.000 1.060 122 T CB 1.018 69.886 68.868 0.000 0.000 0.904 122 T HN 0.376 nan 8.240 nan 0.000 0.500 123 V N 4.803 124.792 119.914 0.124 0.000 2.483 123 V HA 0.459 4.578 4.120 -0.002 0.000 0.295 123 V C 0.206 176.343 176.094 0.073 0.000 1.035 123 V CA -0.985 61.387 62.300 0.120 0.000 0.896 123 V CB 1.660 33.560 31.823 0.127 0.000 0.986 123 V HN 0.759 nan 8.190 nan 0.000 0.447 124 N N 3.457 122.178 118.700 0.035 0.000 2.483 124 N HA 0.399 5.138 4.740 -0.002 0.000 0.267 124 N C -1.465 173.897 175.510 -0.246 0.000 0.998 124 N CA -0.096 52.919 53.050 -0.059 0.000 0.918 124 N CB 1.932 40.401 38.487 -0.030 0.000 1.215 124 N HN 0.483 nan 8.380 nan 0.000 0.500 125 V N 4.879 124.592 119.914 -0.335 0.000 2.555 125 V HA 0.690 4.808 4.120 -0.002 0.000 0.302 125 V C -0.529 175.319 176.094 -0.410 0.000 1.038 125 V CA -0.622 61.276 62.300 -0.670 0.000 0.887 125 V CB 1.324 32.690 31.823 -0.761 0.000 0.991 125 V HN 0.776 nan 8.190 nan 0.000 0.434 126 R N 3.446 123.688 120.500 -0.429 0.000 2.888 126 R HA 0.645 4.984 4.340 -0.002 0.000 0.264 126 R C -1.367 174.822 176.300 -0.184 0.000 1.045 126 R CA -1.008 54.953 56.100 -0.231 0.000 0.962 126 R CB 1.430 31.628 30.300 -0.169 0.000 1.210 126 R HN 0.481 nan 8.270 nan 0.000 0.479 127 D N -0.258 120.089 120.400 -0.087 0.000 2.362 127 D HA 0.447 5.086 4.640 -0.002 0.000 0.242 127 D C -0.042 176.252 176.300 -0.011 0.000 1.132 127 D CA 0.539 54.524 54.000 -0.026 0.000 0.907 127 D CB 1.605 42.418 40.800 0.022 0.000 1.195 127 D HN 0.731 nan 8.370 nan 0.000 0.429 128 G N -0.127 108.692 108.800 0.032 0.000 2.616 128 G HA2 0.480 4.439 3.960 -0.002 0.000 0.294 128 G HA3 0.480 4.439 3.960 -0.002 0.000 0.294 128 G C -1.530 173.430 174.900 0.100 0.000 1.489 128 G CA -0.730 44.401 45.100 0.052 0.000 0.836 128 G HN 0.403 nan 8.290 nan 0.000 0.527 129 M N 1.098 120.763 119.600 0.109 0.000 2.550 129 M HA 0.693 5.172 4.480 -0.002 0.000 0.292 129 M C -1.764 174.631 176.300 0.158 0.000 1.221 129 M CA -1.053 54.337 55.300 0.149 0.000 0.873 129 M CB 2.561 35.252 32.600 0.151 0.000 1.727 129 M HN 0.648 nan 8.290 nan 0.000 0.459 130 Y N 4.548 124.894 120.300 0.077 0.000 2.299 130 Y HA 0.481 5.030 4.550 -0.002 0.000 0.326 130 Y C -1.944 173.996 175.900 0.066 0.000 1.164 130 Y CA -1.223 56.916 58.100 0.066 0.000 1.234 130 Y CB 1.154 39.652 38.460 0.065 0.000 1.219 130 Y HN 0.476 nan 8.280 nan 0.000 0.497 131 P HA 0.113 nan 4.420 nan 0.000 0.255 131 P C 0.638 177.677 177.300 -0.435 0.000 1.248 131 P CA 0.846 63.286 63.100 -1.099 0.000 0.807 131 P CB 0.145 31.260 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 4.131 4.320 -0.002 0.000 0.219 132 A C 2.167 179.717 177.584 -0.056 0.000 1.182 132 A CA 2.488 54.472 52.037 -0.088 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 -2.716 117.191 119.914 -0.012 0.000 3.078 133 V HA -0.098 4.021 4.120 -0.002 0.000 0.265 133 V C 2.170 178.290 176.094 0.043 0.000 1.122 133 V CA 2.072 64.396 62.300 0.039 0.000 1.141 133 V CB -1.054 30.833 31.823 0.106 0.000 0.735 133 V HN 0.460 nan 8.190 nan 0.000 0.498 134 S N 1.897 117.594 115.700 -0.006 0.000 2.353 134 S HA -0.083 4.386 4.470 -0.002 0.000 0.222 134 S C 0.442 175.054 174.600 0.019 0.000 1.035 134 S CA 2.214 60.432 58.200 0.030 0.000 1.025 134 S CB -1.228 61.938 63.200 -0.057 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 1.056 178.358 177.300 0.003 0.000 1.148 135 P CA 1.242 64.338 63.100 -0.006 0.000 0.803 135 P CB -0.157 31.532 31.700 -0.018 0.000 0.782 136 Q N -0.697 119.108 119.800 0.007 0.000 2.163 136 Q HA 0.038 4.377 4.340 -0.002 0.000 0.198 136 Q C 2.417 178.431 176.000 0.024 0.000 0.954 136 Q CA 0.770 56.580 55.803 0.010 0.000 0.851 136 Q CB -0.534 28.206 28.738 0.005 0.000 0.928 136 Q HN 0.217 nan 8.270 nan 0.000 0.459 137 L N 0.204 121.452 121.223 0.043 0.000 2.046 137 L HA -0.206 4.133 4.340 -0.002 0.000 0.208 137 L C 2.414 179.307 176.870 0.038 0.000 1.077 137 L CA 1.368 56.244 54.840 0.059 0.000 0.747 137 L CB -0.290 41.825 42.059 0.093 0.000 0.896 137 L HN 0.172 nan 8.230 nan 0.000 0.432 138 R N 0.154 120.670 120.500 0.026 0.000 2.073 138 R HA -0.143 4.196 4.340 -0.002 0.000 0.229 138 R C 1.835 178.137 176.300 0.003 0.000 1.120 138 R CA 1.530 57.634 56.100 0.007 0.000 0.967 138 R CB -0.372 29.931 30.300 0.005 0.000 0.862 138 R HN 0.516 nan 8.270 nan 0.000 0.436 139 D N -1.099 119.305 120.400 0.006 0.000 2.347 139 D HA -0.004 4.635 4.640 -0.002 0.000 0.215 139 D C 1.170 177.475 176.300 0.009 0.000 0.976 139 D CA 1.065 55.068 54.000 0.004 0.000 0.884 139 D CB 0.101 40.902 40.800 0.001 0.000 0.915 139 D HN 0.318 nan 8.370 nan 0.000 0.526 140 G N -0.283 108.527 108.800 0.017 0.000 2.176 140 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.232 140 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.232 140 G C 1.168 176.085 174.900 0.027 0.000 0.986 140 G CA 0.927 46.043 45.100 0.027 0.000 0.643 140 G HN 0.601 nan 8.290 nan 0.000 0.522 141 T N -2.122 112.441 114.554 0.015 0.000 2.915 141 T HA 0.378 4.727 4.350 -0.002 0.000 0.269 141 T C 0.886 175.588 174.700 0.004 0.000 1.071 141 T CA 1.338 63.442 62.100 0.007 0.000 1.132 141 T CB 0.369 69.236 68.868 -0.003 0.000 0.878 141 T HN 0.699 nan 8.240 nan 0.000 0.479 142 L N 1.778 123.008 121.223 0.012 0.000 2.325 142 L HA 0.457 4.795 4.340 -0.002 0.000 0.281 142 L C 0.224 177.116 176.870 0.036 0.000 1.004 142 L CA -0.526 54.315 54.840 0.002 0.000 0.823 142 L CB 1.823 43.883 42.059 0.001 0.000 1.236 142 L HN -0.092 nan 8.230 nan 0.000 0.415 143 D N 3.829 124.247 120.400 0.030 0.000 2.084 143 D HA -0.045 4.594 4.640 -0.002 0.000 0.196 143 D C 0.119 176.561 176.300 0.238 0.000 0.985 143 D CA 1.875 55.952 54.000 0.127 0.000 0.826 143 D CB 0.077 40.978 40.800 0.167 0.000 0.978 143 D HN 0.396 nan 8.370 nan 0.000 0.456 144 F N -1.436 118.588 119.950 0.123 0.000 2.685 144 F HA 0.741 5.267 4.527 -0.001 0.000 0.315 144 F C -1.479 174.424 175.800 0.173 0.000 1.126 144 F CA -1.698 56.369 58.000 0.112 0.000 0.950 144 F CB 1.439 40.471 39.000 0.053 0.000 1.360 144 F HN -0.129 nan 8.300 nan 0.000 0.469 145 A N 1.618 124.662 122.820 0.373 0.000 2.414 145 A HA 0.817 5.136 4.320 -0.002 0.000 0.306 145 A C -1.783 176.023 177.584 0.370 0.000 1.054 145 A CA -0.880 51.336 52.037 0.300 0.000 0.724 145 A CB 1.534 20.658 19.000 0.207 0.000 1.267 145 A HN 0.846 nan 8.150 nan 0.000 0.418 146 L N 2.026 123.459 121.223 0.350 0.000 2.301 146 L HA 0.668 5.006 4.340 -0.002 0.000 0.278 146 L C 0.094 177.090 176.870 0.211 0.000 1.022 146 L CA -0.170 54.840 54.840 0.284 0.000 0.854 146 L CB 1.343 43.585 42.059 0.305 0.000 1.226 146 L HN 0.773 nan 8.230 nan 0.000 0.429 147 T N 1.536 116.207 114.554 0.195 0.000 2.889 147 T HA 0.683 5.032 4.350 -0.002 0.000 0.315 147 T C -0.794 174.008 174.700 0.169 0.000 1.291 147 T CA -0.287 61.917 62.100 0.174 0.000 1.028 147 T CB 1.646 70.634 68.868 0.199 0.000 1.235 147 T HN 0.550 nan 8.240 nan 0.000 0.491 148 A N 1.813 124.713 122.820 0.134 0.000 2.462 148 A HA 0.779 5.098 4.320 -0.002 0.000 0.243 148 A C 0.493 178.131 177.584 0.091 0.000 1.076 148 A CA 0.338 52.436 52.037 0.102 0.000 0.773 148 A CB -0.421 18.607 19.000 0.046 0.000 1.010 148 A HN 1.632 nan 8.150 nan 0.000 0.493 149 A N 1.622 124.469 122.820 0.045 0.000 2.599 149 A HA 0.666 4.985 4.320 -0.002 0.000 0.290 149 A C -1.030 176.433 177.584 -0.203 0.000 1.101 149 A CA -0.742 51.224 52.037 -0.117 0.000 0.674 149 A CB 0.766 19.541 19.000 -0.376 0.000 1.277 149 A HN 0.894 nan 8.150 nan 0.000 0.419 150 H N 1.317 120.397 119.070 0.017 0.000 2.519 150 H HA 0.253 4.808 4.556 -0.002 0.000 0.316 150 H C 0.834 176.147 175.328 -0.027 0.000 1.065 150 H CA -0.171 55.909 56.048 0.053 0.000 1.264 150 H CB 1.950 31.754 29.762 0.071 0.000 1.413 150 H HN 0.902 nan 8.280 nan 0.000 0.465 151 K N 2.332 122.787 120.400 0.092 0.000 2.052 151 K HA -0.259 4.060 4.320 -0.002 0.000 0.215 151 K C 0.830 177.409 176.600 -0.035 0.000 1.053 151 K CA 1.824 58.074 56.287 -0.061 0.000 0.934 151 K CB 0.081 32.633 32.500 0.087 0.000 0.717 151 K HN 0.575 nan 8.250 nan 0.000 0.450 152 H N -0.327 118.739 119.070 -0.006 0.000 2.546 152 H HA 0.006 4.561 4.556 -0.002 0.000 0.277 152 H C 0.955 176.288 175.328 0.009 0.000 1.004 152 H CA 1.074 57.122 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 -0.210 120.272 120.400 0.137 0.000 2.360 153 D HA 0.086 4.725 4.640 -0.002 0.000 0.210 153 D C 0.263 176.635 176.300 0.121 0.000 1.047 153 D CA 0.079 54.161 54.000 0.137 0.000 0.854 153 D CB 0.374 41.294 40.800 0.200 0.000 0.936 153 D HN 0.298 nan 8.370 nan 0.000 0.514 154 I N 1.558 122.112 120.570 -0.026 0.000 2.496 154 I HA -0.030 4.139 4.170 -0.002 0.000 0.285 154 I C 0.868 177.004 176.117 0.033 0.000 1.080 154 I CA -0.547 60.689 61.300 -0.107 0.000 1.404 154 I CB 0.528 38.323 38.000 -0.343 0.000 1.403 154 I HN -0.198 nan 8.210 nan 0.000 0.539 155 D N 4.782 125.272 120.400 0.151 0.000 2.629 155 D HA -0.099 4.540 4.640 -0.002 0.000 0.228 155 D C 1.180 177.527 176.300 0.078 0.000 1.127 155 D CA 0.479 54.553 54.000 0.124 0.000 0.855 155 D CB 1.027 41.921 40.800 0.156 0.000 1.180 155 D HN 0.597 nan 8.370 nan 0.000 0.484 156 T N 2.547 117.147 114.554 0.076 0.000 2.849 156 T HA -0.155 4.193 4.350 -0.002 0.000 0.270 156 T C 1.101 175.918 174.700 0.196 0.000 1.066 156 T CA 0.915 63.072 62.100 0.096 0.000 1.130 156 T CB -0.018 68.896 68.868 0.077 0.000 0.864 156 T HN 0.442 nan 8.240 nan 0.000 0.481 157 D N 0.747 121.218 120.400 0.119 0.000 2.309 157 D HA 0.046 4.684 4.640 -0.002 0.000 0.212 157 D C 0.475 176.722 176.300 -0.089 0.000 0.968 157 D CA 0.598 54.587 54.000 -0.019 0.000 0.882 157 D CB -0.058 40.714 40.800 -0.047 0.000 0.918 157 D HN 0.387 nan 8.370 nan 0.000 0.503 158 L N 0.803 122.078 121.223 0.087 0.000 2.325 158 L HA 0.321 4.660 4.340 -0.002 0.000 0.278 158 L C 0.482 177.430 176.870 0.129 0.000 1.023 158 L CA -0.771 54.113 54.840 0.073 0.000 0.811 158 L CB 2.164 44.251 42.059 0.046 0.000 1.249 158 L HN -0.200 nan 8.230 nan 0.000 0.431 159 E N 1.991 122.263 120.200 0.119 0.000 2.331 159 E HA 0.567 4.916 4.350 -0.002 0.000 0.272 159 E C -1.034 175.577 176.600 0.018 0.000 1.036 159 E CA -0.538 55.909 56.400 0.079 0.000 0.864 159 E CB 1.461 31.219 29.700 0.098 0.000 1.035 159 E HN 0.675 nan 8.360 nan 0.000 0.408 160 A N 4.853 127.662 122.820 -0.017 0.000 2.357 160 A HA 0.240 4.558 4.320 -0.002 0.000 0.295 160 A C -1.155 176.512 177.584 0.138 0.000 1.121 160 A CA -0.699 51.326 52.037 -0.020 0.000 0.742 160 A CB 1.372 20.172 19.000 -0.334 0.000 1.181 160 A HN 0.654 nan 8.150 nan 0.000 0.454 161 Q N 3.964 123.895 119.800 0.219 0.000 2.341 161 Q HA 0.491 4.830 4.340 -0.002 0.000 0.268 161 Q C -2.798 173.296 176.000 0.157 0.000 1.013 161 Q CA -2.021 53.883 55.803 0.167 0.000 0.798 161 Q CB 1.975 30.745 28.738 0.053 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 -0.376 176.834 177.300 -0.150 0.000 1.193 162 P CA -0.014 62.913 63.100 -0.288 0.000 0.765 162 P CB 0.734 32.283 31.700 -0.253 0.000 0.823 163 L N 3.793 124.920 121.223 -0.161 0.000 2.586 163 L HA 0.458 4.797 4.340 -0.002 0.000 0.204 163 L C -0.542 176.372 176.870 0.073 0.000 1.053 163 L CA 0.908 55.732 54.840 -0.026 0.000 0.856 163 L CB 0.032 42.099 42.059 0.014 0.000 1.192 163 L HN 0.283 nan 8.230 nan 0.000 0.484 164 Y N -0.626 119.590 120.300 -0.140 0.000 2.482 164 Y HA 0.557 5.106 4.550 -0.002 0.000 0.334 164 Y C -1.463 174.363 175.900 -0.123 0.000 1.091 164 Y CA -1.516 56.524 58.100 -0.099 0.000 1.027 164 Y CB 1.554 39.981 38.460 -0.055 0.000 1.306 164 Y HN -0.284 nan 8.280 nan 0.000 0.446 165 V N 6.105 125.632 119.914 -0.645 0.000 2.348 165 V HA 0.384 4.503 4.120 -0.002 0.000 0.270 165 V C 0.070 175.677 176.094 -0.811 0.000 1.037 165 V CA -0.168 61.805 62.300 -0.544 0.000 0.872 165 V CB 0.562 32.177 31.823 -0.347 0.000 1.002 165 V HN 0.799 nan 8.190 nan 0.000 0.464 166 S N 3.577 119.011 115.700 -0.443 0.000 2.693 166 S HA 0.582 5.051 4.470 -0.002 0.000 0.276 166 S C -0.678 173.849 174.600 -0.122 0.000 1.192 166 S CA -0.827 57.236 58.200 -0.229 0.000 0.994 166 S CB 1.726 64.945 63.200 0.032 0.000 1.012 166 S HN 0.595 nan 8.310 nan 0.000 0.550 167 D N 0.041 120.429 120.400 -0.020 0.000 2.350 167 D HA 0.590 5.229 4.640 -0.002 0.000 0.245 167 D C -0.965 175.352 176.300 0.027 0.000 1.036 167 D CA -0.406 53.595 54.000 0.001 0.000 0.848 167 D CB 1.882 42.698 40.800 0.026 0.000 1.307 167 D HN 0.391 nan 8.370 nan 0.000 0.469 168 V N 1.821 121.750 119.914 0.025 0.000 2.435 168 V HA 0.540 4.659 4.120 -0.002 0.000 0.290 168 V C 0.053 176.164 176.094 0.029 0.000 1.030 168 V CA -0.724 61.599 62.300 0.039 0.000 0.881 168 V CB 1.593 33.444 31.823 0.046 0.000 0.983 168 V HN 0.430 nan 8.190 nan 0.000 0.445 169 V N 3.164 123.093 119.914 0.025 0.000 2.823 169 V HA 0.676 4.795 4.120 -0.002 0.000 0.312 169 V C -0.502 175.590 176.094 -0.003 0.000 1.072 169 V CA -0.885 61.397 62.300 -0.031 0.000 0.937 169 V CB 1.947 33.686 31.823 -0.141 0.000 1.013 169 V HN 0.647 nan 8.190 nan 0.000 0.430 170 I N 3.346 123.913 120.570 -0.006 0.000 2.365 170 I HA 0.575 4.744 4.170 -0.002 0.000 0.291 170 I C -0.474 175.603 176.117 -0.067 0.000 1.004 170 I CA -0.412 60.925 61.300 0.061 0.000 1.311 170 I CB 1.699 39.782 38.000 0.138 0.000 1.401 170 I HN 0.492 nan 8.210 nan 0.000 0.491 171 V N 4.998 124.887 119.914 -0.041 0.000 2.789 171 V HA 0.849 4.967 4.120 -0.002 0.000 0.311 171 V C 0.223 176.256 176.094 -0.101 0.000 1.073 171 V CA -0.465 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 0.918 nan 8.190 nan 0.000 0.426 172 G N 2.240 110.975 108.800 -0.109 0.000 2.766 172 G HA2 0.615 4.574 3.960 -0.002 0.000 0.288 172 G HA3 0.615 4.574 3.960 -0.002 0.000 0.288 172 G C -0.980 173.926 174.900 0.010 0.000 1.408 172 G CA -0.762 44.266 45.100 -0.120 0.000 0.852 172 G HN 0.805 nan 8.290 nan 0.000 0.487 173 Q N -0.421 119.412 119.800 0.056 0.000 2.474 173 Q HA 0.243 4.582 4.340 -0.002 0.000 0.256 173 Q C 1.510 177.555 176.000 0.075 0.000 1.048 173 Q CA -0.009 55.825 55.803 0.052 0.000 0.922 173 Q CB 1.151 29.904 28.738 0.025 0.000 1.288 173 Q HN 0.643 nan 8.270 nan 0.000 0.484 174 R N 0.523 121.057 120.500 0.057 0.000 2.117 174 R HA -0.199 4.140 4.340 -0.002 0.000 0.243 174 R C 0.803 177.137 176.300 0.057 0.000 1.143 174 R CA 1.785 57.922 56.100 0.062 0.000 0.968 174 R CB 0.175 30.503 30.300 0.047 0.000 0.863 174 R HN 0.748 nan 8.270 nan 0.000 0.444 175 Q N -0.075 119.752 119.800 0.044 0.000 2.212 175 Q HA 0.021 4.359 4.340 -0.002 0.000 0.213 175 Q C -0.491 175.527 176.000 0.030 0.000 0.874 175 Q CA -0.038 55.782 55.803 0.028 0.000 0.965 175 Q CB 0.223 28.962 28.738 0.002 0.000 1.074 175 Q HN 0.391 nan 8.270 nan 0.000 0.473 176 H N 2.264 121.319 119.070 -0.025 0.000 3.001 176 H HA -0.020 4.535 4.556 -0.002 0.000 0.334 176 H C -1.491 173.817 175.328 -0.035 0.000 1.034 176 H CA -0.822 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 -0.080 nan 8.280 nan 0.000 0.593 177 P HA -0.121 nan 4.420 nan 0.000 0.219 177 P C 1.028 178.372 177.300 0.073 0.000 1.146 177 P CA 1.117 64.171 63.100 -0.077 0.000 0.808 177 P CB 0.283 31.883 31.700 -0.166 0.000 0.779 178 M N -1.881 117.894 119.600 0.291 0.000 2.493 178 M HA 0.271 4.749 4.480 -0.002 0.000 0.244 178 M C 1.528 177.887 176.300 0.099 0.000 1.182 178 M CA -0.633 54.778 55.300 0.184 0.000 0.981 178 M CB -1.259 31.443 32.600 0.170 0.000 1.551 178 M HN -0.139 nan 8.290 nan 0.000 0.476 179 A N 1.174 124.058 122.820 0.107 0.000 2.024 179 A HA -0.131 4.188 4.320 -0.002 0.000 0.220 179 A C 1.749 179.346 177.584 0.022 0.000 1.164 179 A CA 1.501 53.566 52.037 0.047 0.000 0.643 179 A CB -0.412 18.624 19.000 0.061 0.000 0.806 179 A HN 0.495 nan 8.150 nan 0.000 0.451 180 N N -0.108 118.607 118.700 0.026 0.000 2.270 180 N HA 0.257 4.996 4.740 -0.002 0.000 0.198 180 N C 0.447 175.962 175.510 0.008 0.000 1.117 180 N CA 0.656 53.715 53.050 0.015 0.000 0.845 180 N CB -0.059 38.437 38.487 0.016 0.000 0.980 180 N HN 0.456 nan 8.380 nan 0.000 0.486 181 A N 0.588 123.413 122.820 0.008 0.000 2.520 181 A HA 0.188 4.507 4.320 -0.002 0.000 0.235 181 A C 1.429 179.007 177.584 -0.011 0.000 1.065 181 A CA 0.516 52.554 52.037 0.001 0.000 0.764 181 A CB 0.226 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 4.608 4.350 -0.002 0.000 0.248 182 T C 0.666 175.336 174.700 -0.050 0.000 1.018 182 T CA -0.072 62.013 62.100 -0.026 0.000 1.026 182 T CB 0.179 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 0.526 120.989 120.500 -0.061 0.000 2.740 183 R HA 0.538 4.877 4.340 -0.002 0.000 0.282 183 R C 0.467 176.683 176.300 -0.140 0.000 0.969 183 R CA -0.963 55.070 56.100 -0.112 0.000 0.918 183 R CB 1.720 31.965 30.300 -0.092 0.000 1.175 183 R HN 0.052 nan 8.270 nan 0.000 0.464 184 L N 2.759 123.826 121.223 -0.260 0.000 2.079 184 L HA -0.148 4.191 4.340 -0.002 0.000 0.210 184 L C 2.003 178.714 176.870 -0.266 0.000 1.081 184 L CA 2.333 57.009 54.840 -0.273 0.000 0.752 184 L CB -0.558 41.194 42.059 -0.511 0.000 0.896 184 L HN 0.894 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 -0.261 4.058 4.320 -0.002 0.000 0.220 185 A C 2.095 179.624 177.584 -0.091 0.000 1.171 185 A CA 1.900 53.822 52.037 -0.192 0.000 0.640 185 A CB -0.645 18.284 19.000 -0.119 0.000 0.811 185 A HN 0.646 nan 8.150 nan 0.000 0.451 186 E N -0.462 119.706 120.200 -0.053 0.000 2.338 186 E HA -0.058 4.291 4.350 -0.002 0.000 0.197 186 E C 1.070 177.702 176.600 0.052 0.000 1.007 186 E CA 0.646 57.046 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 0.952 122.230 121.223 0.093 0.000 2.640 187 L HA 0.052 4.391 4.340 -0.002 0.000 0.230 187 L C 2.304 179.418 176.870 0.407 0.000 1.123 187 L CA -0.051 54.932 54.840 0.239 0.000 0.900 187 L CB -0.139 42.147 42.059 0.379 0.000 1.146 187 L HN 0.120 nan 8.230 nan 0.000 0.484 188 Q N 0.287 120.233 119.800 0.242 0.000 2.364 188 Q HA -0.159 4.180 4.340 -0.002 0.000 0.209 188 Q C 0.891 177.156 176.000 0.442 0.000 0.977 188 Q CA 1.162 57.181 55.803 0.360 0.000 0.885 188 Q CB 0.069 28.846 28.738 0.064 0.000 0.941 188 Q HN 0.425 nan 8.270 nan 0.000 0.464 189 E N 0.133 120.503 120.200 0.283 0.000 2.481 189 E HA 0.125 4.474 4.350 -0.002 0.000 0.198 189 E C 0.295 176.998 176.600 0.172 0.000 1.027 189 E CA -0.094 56.430 56.400 0.207 0.000 0.900 189 E CB 0.337 30.109 29.700 0.120 0.000 0.993 189 E HN 0.292 nan 8.360 nan 0.000 0.482 190 C N 1.755 121.164 119.300 0.182 0.000 2.705 190 C HA 0.207 4.666 4.460 -0.002 0.000 0.382 190 C C 1.098 176.040 174.990 -0.080 0.000 1.322 190 C CA -0.355 58.654 59.018 -0.016 0.000 2.290 190 C CB 0.065 27.673 27.740 -0.220 0.000 2.650 190 C HN 0.175 nan 8.230 nan 0.000 0.695 191 R N 0.204 120.590 120.500 -0.189 0.000 2.428 191 R HA 0.367 4.706 4.340 -0.002 0.000 0.294 191 R C -1.494 174.602 176.300 -0.340 0.000 1.000 191 R CA -0.111 55.907 56.100 -0.137 0.000 0.960 191 R CB 1.062 31.319 30.300 -0.071 0.000 1.076 191 R HN 0.684 nan 8.270 nan 0.000 0.475 192 W N 0.382 121.650 121.300 -0.053 0.000 2.632 192 W HA 0.469 5.128 4.660 -0.002 0.000 0.328 192 W C -0.262 176.226 176.519 -0.051 0.000 1.044 192 W CA -0.649 56.694 57.345 -0.004 0.000 1.225 192 W CB 1.688 31.224 29.460 0.126 0.000 1.396 192 W HN 0.576 nan 8.180 nan 0.000 0.499 193 A N 3.800 126.757 122.820 0.229 0.000 2.343 193 A HA 0.437 4.756 4.320 -0.002 0.000 0.305 193 A C -0.953 176.837 177.584 0.343 0.000 1.308 193 A CA -0.444 51.694 52.037 0.167 0.000 0.949 193 A CB -0.439 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 2.797 122.785 119.950 0.063 0.000 2.502 194 F HA 0.214 4.740 4.527 -0.002 0.000 0.371 194 F C 1.352 177.131 175.800 -0.036 0.000 1.083 194 F CA -0.352 57.656 58.000 0.013 0.000 1.174 194 F CB 0.405 39.393 39.000 -0.019 0.000 1.096 194 F HN 0.623 nan 8.300 nan 0.000 0.545 195 S N 1.652 117.416 115.700 0.106 0.000 2.713 195 S HA 0.585 5.054 4.470 -0.002 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 1.313 64.493 63.200 -0.033 0.000 1.039 195 S HN 0.384 nan 8.310 nan 0.000 0.548 196 S N 0.667 116.239 115.700 -0.214 0.000 2.576 196 S HA 0.666 5.135 4.470 -0.002 0.000 0.276 196 S C 0.042 174.745 174.600 0.173 0.000 1.339 196 S CA -0.123 58.067 58.200 -0.015 0.000 1.039 196 S CB 0.475 63.664 63.200 -0.020 0.000 0.902 196 S HN 1.208 nan 8.310 nan 0.000 0.516 197 A N 3.418 126.314 122.820 0.126 0.000 2.604 197 A HA 0.686 5.005 4.320 -0.002 0.000 0.295 197 A C -2.573 175.092 177.584 0.135 0.000 1.067 197 A CA -1.330 50.794 52.037 0.144 0.000 0.683 197 A CB 0.386 19.446 19.000 0.101 0.000 1.281 197 A HN 0.485 nan 8.150 nan 0.000 0.407 198 P HA -0.155 nan 4.420 nan 0.000 0.217 198 P C 1.022 178.427 177.300 0.176 0.000 1.151 198 P CA 1.434 64.663 63.100 0.216 0.000 0.849 198 P CB 0.147 32.020 31.700 0.288 0.000 0.787 199 R N -1.336 119.259 120.500 0.158 0.000 2.320 199 R HA 0.381 4.720 4.340 -0.002 0.000 0.211 199 R C 0.684 176.996 176.300 0.019 0.000 0.931 199 R CA 0.352 56.497 56.100 0.075 0.000 1.071 199 R CB -0.021 30.298 30.300 0.033 0.000 1.025 199 R HN 0.215 nan 8.270 nan 0.000 0.495 200 G N 1.022 109.835 108.800 0.021 0.000 2.440 200 G HA2 -0.126 3.833 3.960 -0.002 0.000 0.684 200 G HA3 -0.126 3.833 3.960 -0.002 0.000 0.684 200 G C -3.004 171.878 174.900 -0.030 0.000 1.309 200 G CA -1.420 43.678 45.100 -0.003 0.000 0.931 200 G HN -0.167 nan 8.290 nan 0.000 0.612 201 P HA 0.371 nan 4.420 nan 0.000 0.264 201 P C 1.151 178.335 177.300 -0.193 0.000 1.193 201 P CA 1.965 65.056 63.100 -0.016 0.000 0.763 201 P CB 0.765 32.519 31.700 0.089 0.000 0.810 202 G N 2.818 111.422 108.800 -0.327 0.000 2.168 202 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.263 202 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.263 202 G C 1.177 175.668 174.900 -0.682 0.000 0.977 202 G CA 0.469 45.031 45.100 -0.896 0.000 0.659 202 G HN 0.683 nan 8.290 nan 0.000 0.533 203 A N -0.069 122.546 122.820 -0.340 0.000 1.940 203 A HA 0.143 4.462 4.320 -0.002 0.000 0.219 203 A C 2.371 179.841 177.584 -0.190 0.000 1.176 203 A CA 1.853 53.754 52.037 -0.227 0.000 0.631 203 A CB -0.304 18.643 19.000 -0.087 0.000 0.814 203 A HN 0.791 nan 8.150 nan 0.000 0.446 204 I N -1.137 119.345 120.570 -0.147 0.000 2.179 204 I HA -0.219 3.950 4.170 -0.002 0.000 0.242 204 I C 2.334 178.356 176.117 -0.158 0.000 1.088 204 I CA 1.392 62.639 61.300 -0.088 0.000 1.357 204 I CB -0.241 37.747 38.000 -0.021 0.000 1.051 204 I HN 0.349 nan 8.210 nan 0.000 0.409 205 I N 0.775 121.155 120.570 -0.315 0.000 2.439 205 I HA -0.175 3.994 4.170 -0.002 0.000 0.251 205 I C 2.555 178.399 176.117 -0.455 0.000 1.139 205 I CA 1.420 62.444 61.300 -0.460 0.000 1.438 205 I CB -0.409 37.056 38.000 -0.893 0.000 1.085 205 I HN 0.034 nan 8.210 nan 0.000 0.427 206 R N 0.180 120.394 120.500 -0.476 0.000 2.075 206 R HA -0.098 4.241 4.340 -0.002 0.000 0.232 206 R C 1.945 178.175 176.300 -0.115 0.000 1.126 206 R CA 1.497 57.398 56.100 -0.332 0.000 0.963 206 R CB -0.504 29.587 30.300 -0.347 0.000 0.858 206 R HN 0.402 nan 8.270 nan 0.000 0.435 207 N N 0.682 119.319 118.700 -0.105 0.000 2.244 207 N HA -0.090 4.649 4.740 -0.002 0.000 0.183 207 N C 1.601 177.133 175.510 0.037 0.000 1.016 207 N CA 1.271 54.300 53.050 -0.035 0.000 0.866 207 N CB -0.161 38.295 38.487 -0.052 0.000 0.980 207 N HN 0.209 nan 8.380 nan 0.000 0.430 208 A N 0.701 123.566 122.820 0.075 0.000 1.873 208 A HA -0.062 4.256 4.320 -0.002 0.000 0.215 208 A C 1.966 179.741 177.584 0.320 0.000 1.186 208 A CA 0.829 52.991 52.037 0.208 0.000 0.616 208 A CB -0.823 18.290 19.000 0.187 0.000 0.823 208 A HN 0.094 nan 8.150 nan 0.000 0.442 209 F N 0.423 120.365 119.950 -0.013 0.000 2.095 209 F HA -0.181 4.344 4.527 -0.002 0.000 0.298 209 F C 2.836 178.661 175.800 0.042 0.000 1.104 209 F CA 0.840 58.846 58.000 0.011 0.000 1.232 209 F CB -0.868 38.093 39.000 -0.064 0.000 0.987 209 F HN 0.268 nan 8.300 nan 0.000 0.475 210 A N -0.112 122.821 122.820 0.188 0.000 1.877 210 A HA -0.209 4.110 4.320 -0.002 0.000 0.216 210 A C 2.355 179.960 177.584 0.035 0.000 1.186 210 A CA 1.745 53.834 52.037 0.086 0.000 0.620 210 A CB -0.689 18.333 19.000 0.037 0.000 0.822 210 A HN 0.333 nan 8.150 nan 0.000 0.443 211 R N -2.189 118.315 120.500 0.008 0.000 2.148 211 R HA -0.095 4.244 4.340 -0.002 0.000 0.227 211 R C 1.058 177.241 176.300 -0.195 0.000 1.103 211 R CA 1.332 57.364 56.100 -0.113 0.000 0.983 211 R CB -0.297 29.894 30.300 -0.181 0.000 0.874 211 R HN 0.660 nan 8.270 nan 0.000 0.451 212 Y N -0.233 120.043 120.300 -0.040 0.000 2.462 212 Y HA 0.159 4.708 4.550 -0.002 0.000 0.293 212 Y C 1.408 177.264 175.900 -0.073 0.000 1.195 212 Y CA 0.535 58.594 58.100 -0.067 0.000 1.276 212 Y CB 0.528 38.924 38.460 -0.107 0.000 1.082 212 Y HN 0.257 nan 8.280 nan 0.000 0.514 213 G N 0.371 109.194 108.800 0.039 0.000 2.143 213 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.248 213 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.248 213 G C -0.036 174.876 174.900 0.020 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 0.188 121.420 121.223 0.015 0.000 2.387 214 L HA 0.575 4.914 4.340 -0.002 0.000 0.266 214 L C -1.239 175.699 176.870 0.113 0.000 1.059 214 L CA -2.471 52.369 54.840 -0.001 0.000 0.801 214 L CB 0.564 42.483 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 0.175 0.000 0.791 215 P CB 0.303 32.095 31.700 0.153 0.000 1.089 216 E N 1.070 121.372 120.200 0.171 0.000 2.442 216 E HA 0.043 4.392 4.350 -0.002 0.000 0.262 216 E C -1.821 174.838 176.600 0.100 0.000 1.004 216 E CA -0.927 55.543 56.400 0.115 0.000 0.928 216 E CB -0.601 29.146 29.700 0.078 0.000 0.937 216 E HN 0.346 nan 8.360 nan 0.000 0.446 217 P HA 0.038 nan 4.420 nan 0.000 0.272 217 P C -0.576 176.738 177.300 0.022 0.000 1.223 217 P CA 0.000 62.840 63.100 -0.434 0.000 0.784 217 P CB 0.643 31.587 31.700 -1.260 0.000 0.923 218 K N 1.713 122.225 120.400 0.187 0.000 2.297 218 K HA 0.250 4.569 4.320 -0.002 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 0.360 32.947 32.500 0.146 0.000 1.019 218 K HN 0.335 nan 8.250 nan 0.000 0.475 219 L N 3.360 124.485 121.223 -0.163 0.000 2.315 219 L HA 0.174 4.513 4.340 -0.002 0.000 0.283 219 L C 0.932 177.643 176.870 -0.266 0.000 1.089 219 L CA 0.675 55.222 54.840 -0.487 0.000 0.833 219 L CB 0.797 42.483 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 4.259 3.960 -0.002 0.000 0.210 220 G HA3 0.300 4.259 3.960 -0.002 0.000 0.210 220 G C -0.091 174.724 174.900 -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 -3.029 118.097 121.223 -0.162 0.000 2.765 221 L HA 0.774 5.113 4.340 -0.002 0.000 0.263 221 L C -1.253 175.544 176.870 -0.122 0.000 1.068 221 L CA -1.369 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 0.522 120.396 119.914 -0.067 0.000 2.370 222 V HA 0.492 4.611 4.120 -0.002 0.000 0.283 222 V C -0.553 175.535 176.094 -0.010 0.000 1.023 222 V CA -0.261 62.044 62.300 0.007 0.000 0.857 222 V CB 1.235 33.074 31.823 0.027 0.000 0.985 222 V HN 0.925 nan 8.190 nan 0.000 0.443 223 C N 5.016 124.308 119.300 -0.014 0.000 2.362 223 C HA 0.439 4.898 4.460 -0.002 0.000 0.309 223 C C 1.292 176.190 174.990 -0.152 0.000 1.110 223 C CA -0.422 58.555 59.018 -0.069 0.000 1.485 223 C CB -0.255 27.446 27.740 -0.065 0.000 1.949 223 C HN 1.042 nan 8.230 nan 0.000 0.419 224 E N 1.666 121.787 120.200 -0.131 0.000 2.358 224 E HA -0.039 4.310 4.350 -0.002 0.000 0.195 224 E C 0.890 177.345 176.600 -0.241 0.000 1.010 224 E CA 0.314 56.606 56.400 -0.179 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 0.006 115.602 115.700 -0.173 0.000 2.422 225 S HA 0.093 4.562 4.470 -0.002 0.000 0.283 225 S C 0.398 174.923 174.600 -0.125 0.000 1.163 225 S CA -0.544 57.596 58.200 -0.100 0.000 1.054 225 S CB 0.082 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 3.924 123.902 119.950 0.047 0.000 2.407 226 F HA 0.065 4.591 4.527 -0.002 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 38.721 39.000 0.061 0.000 1.067 226 F HN 0.583 nan 8.300 nan 0.000 0.539 227 L N 0.372 121.718 121.223 0.205 0.000 2.046 227 L HA -0.098 4.240 4.340 -0.002 0.000 0.208 227 L C 2.306 179.253 176.870 0.127 0.000 1.077 227 L CA 2.089 57.020 54.840 0.151 0.000 0.747 227 L CB -0.981 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 -1.203 121.663 122.820 0.076 0.000 2.021 228 A HA -0.043 4.275 4.320 -0.002 0.000 0.216 228 A C 2.135 179.720 177.584 0.001 0.000 1.163 228 A CA 1.124 53.180 52.037 0.031 0.000 0.676 228 A CB -0.762 18.239 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 0.032 0.000 1.989 229 L HA -0.075 4.263 4.340 -0.002 0.000 0.211 229 L C -0.751 176.124 176.870 0.008 0.000 1.071 229 L CA 2.532 57.388 54.840 0.025 0.000 0.749 229 L CB -1.173 40.931 42.059 0.075 0.000 0.890 229 L HN 0.161 nan 8.230 nan 0.000 0.431 230 P HA -0.111 nan 4.420 nan 0.000 0.215 230 P C 1.618 178.742 177.300 -0.294 0.000 1.157 230 P CA 1.861 64.971 63.100 0.017 0.000 0.868 230 P CB -0.427 31.375 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 3.735 3.960 -0.002 0.000 0.217 231 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.217 231 G C 1.647 176.256 174.900 -0.484 0.000 1.158 231 G CA 0.704 44.971 45.100 -1.388 0.000 0.771 231 G HN 0.144 nan 8.290 nan 0.000 0.545 232 V N 0.576 120.344 119.914 -0.243 0.000 2.287 232 V HA -0.195 3.924 4.120 -0.002 0.000 0.248 232 V C 3.045 179.095 176.094 -0.073 0.000 1.053 232 V CA 1.663 63.902 62.300 -0.102 0.000 1.027 232 V CB -0.490 31.294 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 3.892 4.120 -0.002 0.000 0.246 233 V C 2.685 178.731 176.094 -0.080 0.000 1.047 233 V CA 1.871 64.138 62.300 -0.055 0.000 1.035 233 V CB -1.134 30.677 31.823 -0.019 0.000 0.658 233 V HN 0.563 nan 8.190 nan 0.000 0.452 234 A N -1.263 121.456 122.820 -0.168 0.000 2.019 234 A HA -0.211 4.108 4.320 -0.002 0.000 0.219 234 A C 1.822 179.196 177.584 -0.350 0.000 1.164 234 A CA 1.500 53.397 52.037 -0.234 0.000 0.644 234 A CB -0.559 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 -0.681 118.340 119.070 -0.082 0.000 2.487 235 H HA 0.268 4.823 4.556 -0.002 0.000 0.290 235 H C 0.255 175.561 175.328 -0.036 0.000 1.081 235 H CA 0.654 56.677 56.048 -0.042 0.000 1.116 235 H CB -0.001 29.731 29.762 -0.050 0.000 1.560 235 H HN 0.633 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 4.708 4.470 -0.002 0.000 0.299 236 S C -0.036 174.567 174.600 0.005 0.000 1.179 236 S CA -0.836 57.370 58.200 0.010 0.000 0.838 236 S CB 2.257 65.457 63.200 -0.001 0.000 1.206 236 S HN -0.052 nan 8.310 nan 0.000 0.523 237 D N 0.456 120.854 120.400 -0.004 0.000 2.368 237 D HA 0.349 4.988 4.640 -0.002 0.000 0.218 237 D C -0.022 176.324 176.300 0.078 0.000 1.112 237 D CA 0.027 54.038 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 0.392 nan 8.370 nan 0.000 0.505 238 L N 0.942 122.160 121.223 -0.008 0.000 2.439 238 L HA 0.219 4.557 4.340 -0.002 0.000 0.269 238 L C 0.608 177.365 176.870 -0.189 0.000 1.179 238 L CA -0.182 54.599 54.840 -0.099 0.000 0.828 238 L CB 0.925 42.944 42.059 -0.067 0.000 1.106 238 L HN -0.259 nan 8.230 nan 0.000 0.467 239 L N 1.564 122.517 121.223 -0.448 0.000 2.375 239 L HA 0.611 4.950 4.340 -0.002 0.000 0.268 239 L C 0.196 176.976 176.870 -0.150 0.000 1.058 239 L CA -0.188 54.317 54.840 -0.558 0.000 0.803 239 L CB 1.786 43.097 42.059 -1.247 0.000 1.212 239 L HN 0.595 nan 8.230 nan 0.000 0.451 240 T N -0.483 114.129 114.554 0.097 0.000 2.812 240 T HA 0.558 4.907 4.350 -0.002 0.000 0.294 240 T C -0.905 174.023 174.700 0.379 0.000 1.159 240 T CA -0.380 61.931 62.100 0.353 0.000 1.008 240 T CB 1.903 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 0.696 115.439 114.554 0.315 0.000 2.885 241 T HA 0.798 5.147 4.350 -0.002 0.000 0.285 241 T C -0.296 174.551 174.700 0.245 0.000 1.019 241 T CA -0.859 61.375 62.100 0.223 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 -0.145 119.575 119.600 0.201 0.000 2.578 242 M HA 0.649 5.128 4.480 -0.002 0.000 0.276 242 M C -3.301 173.058 176.300 0.099 0.000 1.245 242 M CA -2.320 53.113 55.300 0.221 0.000 0.871 242 M CB 1.701 34.461 32.600 0.266 0.000 1.722 242 M HN 0.216 nan 8.290 nan 0.000 0.473 243 P HA 0.126 nan 4.420 nan 0.000 0.266 243 P C -0.150 177.195 177.300 0.076 0.000 1.195 243 P CA -0.051 63.053 63.100 0.006 0.000 0.768 243 P CB 0.558 32.209 31.700 -0.083 0.000 0.838 244 R N 1.835 122.397 120.500 0.102 0.000 2.105 244 R HA -0.138 4.201 4.340 -0.002 0.000 0.239 244 R C 1.419 177.822 176.300 0.172 0.000 1.135 244 R CA 2.020 58.218 56.100 0.162 0.000 0.967 244 R CB -0.740 29.644 30.300 0.140 0.000 0.861 244 R HN 0.423 nan 8.270 nan 0.000 0.442 245 T N 1.602 116.223 114.554 0.111 0.000 2.720 245 T HA -0.185 4.164 4.350 -0.002 0.000 0.268 245 T C 1.612 176.344 174.700 0.053 0.000 1.037 245 T CA 1.384 63.523 62.100 0.065 0.000 1.144 245 T CB -0.231 68.651 68.868 0.023 0.000 0.864 245 T HN 0.177 nan 8.240 nan 0.000 0.444 246 L N 0.301 121.555 121.223 0.052 0.000 2.093 246 L HA 0.005 4.344 4.340 -0.002 0.000 0.208 246 L C 2.127 179.076 176.870 0.132 0.000 1.085 246 L CA 1.565 56.444 54.840 0.065 0.000 0.755 246 L CB -0.891 41.187 42.059 0.032 0.000 0.904 246 L HN 0.291 nan 8.230 nan 0.000 0.435 247 Y N 0.759 121.089 120.300 0.050 0.000 2.165 247 Y HA -0.238 4.310 4.550 -0.002 0.000 0.286 247 Y C 2.310 178.242 175.900 0.054 0.000 1.155 247 Y CA 2.210 60.347 58.100 0.061 0.000 1.164 247 Y CB -0.204 38.291 38.460 0.058 0.000 0.978 247 Y HN 0.410 nan 8.280 nan 0.000 0.513 248 E N -0.148 119.998 120.200 -0.089 0.000 2.285 248 E HA -0.037 4.312 4.350 -0.002 0.000 0.194 248 E C 0.368 176.899 176.600 -0.116 0.000 0.997 248 E CA 0.525 56.828 56.400 -0.162 0.000 0.845 248 E CB 0.087 29.770 29.700 -0.028 0.000 0.782 248 E HN 0.333 nan 8.360 nan 0.000 0.491 249 R N 1.350 121.819 120.500 -0.052 0.000 2.585 249 R HA 0.214 4.553 4.340 -0.002 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 0.371 30.663 30.300 -0.013 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 0.012 0.000 2.732 250 N HA 0.334 5.073 4.740 -0.002 0.000 0.259 250 N C -0.121 175.423 175.510 0.057 0.000 1.402 250 N CA -0.914 52.184 53.050 0.080 0.000 0.829 250 N CB 1.188 39.765 38.487 0.150 0.000 1.495 250 N HN 0.018 nan 8.380 nan 0.000 0.511 251 A N -0.694 122.178 122.820 0.087 0.000 2.238 251 A HA 0.269 4.588 4.320 -0.002 0.000 0.208 251 A C -0.028 177.340 177.584 -0.360 0.000 1.177 251 A CA 0.313 52.261 52.037 -0.148 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 -0.567 119.391 119.950 0.013 0.000 2.791 252 F HA 0.264 4.790 4.527 -0.002 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 0.031 0.000 0.975 252 F HN 0.032 nan 8.300 nan 0.000 0.512 253 K N 0.260 120.690 120.400 0.051 0.000 2.063 253 K HA -0.175 4.144 4.320 -0.002 0.000 0.208 253 K C 1.111 177.709 176.600 -0.003 0.000 1.048 253 K CA 1.678 57.948 56.287 -0.028 0.000 0.928 253 K CB -0.106 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 0.001 0.000 2.309 254 D HA -0.132 4.506 4.640 -0.002 0.000 0.212 254 D C 1.098 177.420 176.300 0.038 0.000 0.968 254 D CA 1.185 55.191 54.000 0.010 0.000 0.882 254 D CB 0.080 40.877 40.800 -0.004 0.000 0.918 254 D HN 0.347 nan 8.370 nan 0.000 0.503 255 Q N -0.600 119.241 119.800 0.070 0.000 2.194 255 Q HA 0.310 4.649 4.340 -0.002 0.000 0.214 255 Q C -0.036 176.007 176.000 0.071 0.000 0.838 255 Q CA -0.009 55.832 55.803 0.062 0.000 0.972 255 Q CB 1.264 30.041 28.738 0.066 0.000 1.131 255 Q HN 0.153 nan 8.270 nan 0.000 0.498 256 L N -0.376 120.914 121.223 0.111 0.000 2.388 256 L HA 0.603 4.941 4.340 -0.002 0.000 0.264 256 L C -1.061 175.947 176.870 0.230 0.000 0.998 256 L CA -0.977 53.962 54.840 0.166 0.000 0.817 256 L CB 2.432 44.633 42.059 0.237 0.000 1.338 256 L HN -0.048 nan 8.230 nan 0.000 0.414 257 C N 0.758 120.185 119.300 0.212 0.000 2.535 257 C HA 0.507 4.966 4.460 -0.002 0.000 0.319 257 C C 0.320 175.329 174.990 0.031 0.000 1.171 257 C CA -0.931 58.205 59.018 0.198 0.000 1.394 257 C CB 1.849 29.653 27.740 0.107 0.000 1.990 257 C HN 0.892 nan 8.230 nan 0.000 0.466 258 S N 2.778 118.373 115.700 -0.175 0.000 2.593 258 S HA 0.643 5.111 4.470 -0.002 0.000 0.269 258 S C -0.571 173.929 174.600 -0.168 0.000 1.334 258 S CA -0.274 57.670 58.200 -0.426 0.000 1.015 258 S CB 0.374 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 2.666 123.150 120.570 -0.144 0.000 2.388 259 I HA 0.289 4.458 4.170 -0.002 0.000 0.281 259 I C -2.192 173.888 176.117 -0.060 0.000 1.046 259 I CA -2.213 59.041 61.300 -0.077 0.000 1.187 259 I CB 1.425 39.382 38.000 -0.072 0.000 1.351 259 I HN 0.510 nan 8.210 nan 0.000 0.472 260 P HA 0.201 nan 4.420 nan 0.000 0.252 260 P C -0.192 177.094 177.300 -0.023 0.000 1.727 260 P CA -0.111 62.970 63.100 -0.032 0.000 1.134 260 P CB 0.077 31.766 31.700 -0.018 0.000 1.876 261 L N 2.003 123.209 121.223 -0.028 0.000 2.483 261 L HA 0.053 4.392 4.340 -0.002 0.000 0.276 261 L C 1.997 178.848 176.870 -0.031 0.000 1.213 261 L CA 0.040 54.857 54.840 -0.037 0.000 0.843 261 L CB 0.184 42.208 42.059 -0.059 0.000 1.107 261 L HN 0.262 nan 8.230 nan 0.000 0.487 262 Q N 0.238 120.018 119.800 -0.032 0.000 2.435 262 Q HA -0.036 4.303 4.340 -0.002 0.000 0.207 262 Q C -0.484 175.507 176.000 -0.016 0.000 0.956 262 Q CA 0.398 56.190 55.803 -0.017 0.000 0.917 262 Q CB 0.212 28.944 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 -0.069 0.000 2.317 263 D HA 0.239 4.877 4.640 -0.002 0.000 0.252 263 D C -0.551 175.742 176.300 -0.011 0.000 1.174 263 D CA 0.048 53.990 54.000 -0.096 0.000 0.866 263 D CB 1.105 41.615 40.800 -0.484 0.000 1.127 263 D HN 0.116 nan 8.370 nan 0.000 0.467 264 A N 3.346 126.246 122.820 0.134 0.000 2.425 264 A HA 0.422 4.741 4.320 -0.002 0.000 0.249 264 A C 0.185 177.860 177.584 0.153 0.000 1.084 264 A CA -0.256 51.851 52.037 0.116 0.000 0.781 264 A CB 0.289 19.353 19.000 0.107 0.000 1.019 264 A HN 0.593 nan 8.150 nan 0.000 0.490 265 L N 2.101 123.378 121.223 0.090 0.000 2.332 265 L HA 0.466 4.805 4.340 -0.002 0.000 0.269 265 L C -2.023 174.888 176.870 0.068 0.000 1.016 265 L CA -2.103 52.792 54.840 0.092 0.000 0.809 265 L CB 0.920 43.015 42.059 0.060 0.000 1.280 265 L HN 0.472 nan 8.230 nan 0.000 0.447 266 P HA 0.170 nan 4.420 nan 0.000 0.272 266 P C -1.361 175.953 177.300 0.023 0.000 1.240 266 P CA -0.363 62.765 63.100 0.047 0.000 0.791 266 P CB 0.354 32.093 31.700 0.065 0.000 0.978 267 N N 0.881 119.583 118.700 0.003 0.000 2.706 267 N HA 0.315 5.054 4.740 -0.002 0.000 0.240 267 N C -2.624 172.859 175.510 -0.045 0.000 1.039 267 N CA -1.255 51.775 53.050 -0.034 0.000 0.888 267 N CB 0.253 38.703 38.487 -0.063 0.000 1.128 267 N HN 0.248 nan 8.380 nan 0.000 0.512 268 P HA 0.073 nan 4.420 nan 0.000 0.271 268 P C -0.536 176.714 177.300 -0.085 0.000 1.216 268 P CA -0.006 63.065 63.100 -0.048 0.000 0.771 268 P CB 0.641 32.323 31.700 -0.030 0.000 0.864 269 T N 4.432 118.930 114.554 -0.095 0.000 2.761 269 T HA 0.327 4.676 4.350 -0.002 0.000 0.296 269 T C 0.615 175.202 174.700 -0.190 0.000 0.934 269 T CA -0.181 61.792 62.100 -0.212 0.000 1.091 269 T CB -0.124 68.544 68.868 -0.334 0.000 0.896 269 T HN 0.195 nan 8.240 nan 0.000 0.515 270 I N 3.889 124.356 120.570 -0.171 0.000 2.371 270 I HA 0.298 4.467 4.170 -0.002 0.000 0.290 270 I C -0.448 175.566 176.117 -0.171 0.000 1.028 270 I CA -0.512 60.762 61.300 -0.043 0.000 1.345 270 I CB 0.376 38.425 38.000 0.082 0.000 1.407 270 I HN 0.580 nan 8.210 nan 0.000 0.501 271 Y N 4.380 124.693 120.300 0.021 0.000 2.487 271 Y HA 0.462 5.010 4.550 -0.002 0.000 0.337 271 Y C 0.019 175.943 175.900 0.039 0.000 1.076 271 Y CA -1.028 57.077 58.100 0.009 0.000 1.115 271 Y CB 1.695 40.134 38.460 -0.034 0.000 1.235 271 Y HN 0.129 nan 8.280 nan 0.000 0.468 272 V N 4.728 124.758 119.914 0.194 0.000 2.408 272 V HA 0.208 4.327 4.120 -0.002 0.000 0.267 272 V C -0.153 176.031 176.094 0.151 0.000 1.047 272 V CA -0.412 61.972 62.300 0.139 0.000 0.937 272 V CB -0.169 31.652 31.823 -0.003 0.000 0.999 272 V HN 0.493 nan 8.190 nan 0.000 0.472 273 L N 7.073 128.402 121.223 0.176 0.000 2.334 273 L HA 0.870 5.209 4.340 -0.002 0.000 0.276 273 L C 0.104 177.074 176.870 0.167 0.000 1.014 273 L CA -0.669 54.245 54.840 0.123 0.000 0.815 273 L CB 1.787 43.899 42.059 0.089 0.000 1.268 273 L HN 0.811 nan 8.230 nan 0.000 0.428 274 R N 1.132 121.704 120.500 0.120 0.000 2.774 274 R HA 0.421 4.760 4.340 -0.002 0.000 0.279 274 R C -1.486 174.856 176.300 0.069 0.000 1.022 274 R CA -1.173 55.002 56.100 0.127 0.000 0.855 274 R CB 1.168 31.563 30.300 0.158 0.000 1.279 274 R HN 0.443 nan 8.270 nan 0.000 0.485 275 R N 1.107 121.629 120.500 0.037 0.000 2.449 275 R HA 0.064 4.403 4.340 -0.002 0.000 0.296 275 R C 0.806 177.076 176.300 -0.050 0.000 1.047 275 R CA 0.273 56.334 56.100 -0.064 0.000 1.018 275 R CB 0.180 30.436 30.300 -0.073 0.000 0.962 275 R HN 0.753 nan 8.270 nan 0.000 0.428 276 H N 1.083 120.172 119.070 0.032 0.000 2.423 276 H HA -0.120 4.435 4.556 -0.001 0.000 0.297 276 H C 1.029 176.371 175.328 0.022 0.000 1.075 276 H CA 1.673 57.735 56.048 0.022 0.000 1.342 276 H CB -0.186 29.581 29.762 0.010 0.000 1.395 276 H HN 0.787 nan 8.280 nan 0.000 0.530 277 D N 0.289 120.686 120.400 -0.005 0.000 2.312 277 D HA -0.084 4.555 4.640 -0.002 0.000 0.211 277 D C 0.474 176.794 176.300 0.034 0.000 0.964 277 D CA 0.179 54.218 54.000 0.065 0.000 0.877 277 D CB -0.027 40.768 40.800 -0.008 0.000 0.924 277 D HN 0.323 nan 8.370 nan 0.000 0.515 278 L N 1.112 122.348 121.223 0.021 0.000 2.265 278 L HA 0.415 4.754 4.340 -0.002 0.000 0.288 278 L C -2.276 174.628 176.870 0.058 0.000 1.058 278 L CA -2.114 52.745 54.840 0.032 0.000 0.809 278 L CB 0.735 42.814 42.059 0.035 0.000 1.179 278 L HN -0.165 nan 8.230 nan 0.000 0.429 279 P HA 0.123 nan 4.420 nan 0.000 0.267 279 P C -1.210 176.176 177.300 0.144 0.000 1.200 279 P CA -0.165 62.971 63.100 0.060 0.000 0.772 279 P CB 0.672 32.360 31.700 -0.019 0.000 0.855 280 V N 2.365 122.393 119.914 0.190 0.000 2.459 280 V HA 0.291 4.410 4.120 -0.002 0.000 0.295 280 V C 0.702 177.049 176.094 0.421 0.000 1.029 280 V CA -0.593 61.853 62.300 0.244 0.000 0.874 280 V CB 1.413 33.312 31.823 0.126 0.000 0.985 280 V HN 0.733 nan 8.190 nan 0.000 0.438 281 T N 3.177 118.012 114.554 0.468 0.000 2.900 281 T HA 0.175 4.524 4.350 -0.002 0.000 0.307 281 T C -1.637 173.031 174.700 -0.053 0.000 1.065 281 T CA -1.094 61.148 62.100 0.236 0.000 1.105 281 T CB 0.984 69.543 68.868 -0.516 0.000 0.979 281 T HN 0.447 nan 8.240 nan 0.000 0.544 282 P HA -0.089 nan 4.420 nan 0.000 0.216 282 P C 1.689 178.855 177.300 -0.224 0.000 1.153 282 P CA 1.684 64.731 63.100 -0.088 0.000 0.858 282 P CB -0.328 31.354 31.700 -0.030 0.000 0.789 283 A N -0.158 122.390 122.820 -0.453 0.000 1.898 283 A HA -0.089 4.230 4.320 -0.002 0.000 0.216 283 A C 2.339 179.701 177.584 -0.370 0.000 1.181 283 A CA 2.095 53.661 52.037 -0.784 0.000 0.620 283 A CB -1.566 17.127 19.000 -0.511 0.000 0.819 283 A HN 0.195 nan 8.150 nan 0.000 0.442 284 A N -0.042 122.650 122.820 -0.213 0.000 1.877 284 A HA 0.149 4.468 4.320 -0.002 0.000 0.216 284 A C 2.526 179.978 177.584 -0.218 0.000 1.186 284 A CA 2.153 54.118 52.037 -0.121 0.000 0.620 284 A CB -1.100 17.932 19.000 0.054 0.000 0.822 284 A HN 1.085 nan 8.150 nan 0.000 0.443 285 A N -0.450 122.278 122.820 -0.153 0.000 1.883 285 A HA 0.046 4.364 4.320 -0.002 0.000 0.217 285 A C 2.434 179.954 177.584 -0.106 0.000 1.186 285 A CA 2.133 54.092 52.037 -0.130 0.000 0.624 285 A CB -1.458 17.515 19.000 -0.045 0.000 0.822 285 A HN 0.776 nan 8.150 nan 0.000 0.444 286 G N -0.467 108.297 108.800 -0.061 0.000 2.418 286 G HA2 -0.117 3.842 3.960 -0.002 0.000 0.217 286 G HA3 -0.117 3.842 3.960 -0.002 0.000 0.217 286 G C 1.471 176.527 174.900 0.260 0.000 1.158 286 G CA 1.171 46.356 45.100 0.142 0.000 0.771 286 G HN 0.493 nan 8.290 nan 0.000 0.545 287 L N 0.774 122.056 121.223 0.099 0.000 2.046 287 L HA 0.098 4.437 4.340 -0.002 0.000 0.208 287 L C 2.628 179.444 176.870 -0.089 0.000 1.077 287 L CA 1.327 56.131 54.840 -0.060 0.000 0.747 287 L CB -0.433 41.233 42.059 -0.655 0.000 0.896 287 L HN 0.265 nan 8.230 nan 0.000 0.432 288 I N -0.967 119.447 120.570 -0.261 0.000 2.315 288 I HA -0.273 3.896 4.170 -0.002 0.000 0.248 288 I C 2.638 178.674 176.117 -0.134 0.000 1.117 288 I CA 0.977 62.093 61.300 -0.305 0.000 1.404 288 I CB -0.315 37.392 38.000 -0.488 0.000 1.071 288 I HN 0.239 nan 8.210 nan 0.000 0.419 289 R N -0.130 120.299 120.500 -0.118 0.000 2.083 289 R HA -0.205 4.134 4.340 -0.002 0.000 0.237 289 R C 2.187 178.413 176.300 -0.123 0.000 1.137 289 R CA 2.080 58.085 56.100 -0.159 0.000 0.951 289 R CB -0.426 29.724 30.300 -0.250 0.000 0.851 289 R HN 0.389 nan 8.270 nan 0.000 0.434 290 W N 0.724 122.064 121.300 0.067 0.000 2.358 290 W HA -0.121 4.539 4.660 -0.001 0.000 0.303 290 W C 2.016 178.640 176.519 0.174 0.000 1.208 290 W CA 0.512 57.943 57.345 0.143 0.000 1.274 290 W CB -0.184 29.415 29.460 0.231 0.000 1.138 290 W HN 0.048 nan 8.180 nan 0.000 0.515 291 I N -0.131 120.622 120.570 0.304 0.000 2.179 291 I HA -0.350 3.819 4.170 -0.002 0.000 0.242 291 I C 2.618 178.815 176.117 0.133 0.000 1.088 291 I CA 1.159 62.574 61.300 0.191 0.000 1.357 291 I CB -0.738 37.300 38.000 0.064 0.000 1.051 291 I HN 0.018 nan 8.210 nan 0.000 0.409 292 Q N -0.082 119.757 119.800 0.064 0.000 2.061 292 Q HA -0.304 4.034 4.340 -0.002 0.000 0.204 292 Q C 2.211 178.234 176.000 0.038 0.000 0.984 292 Q CA 2.099 57.919 55.803 0.027 0.000 0.846 292 Q CB -0.698 28.028 28.738 -0.021 0.000 0.902 292 Q HN 0.614 nan 8.270 nan 0.000 0.421 293 H N 0.137 119.170 119.070 -0.062 0.000 2.352 293 H HA -0.125 4.429 4.556 -0.002 0.000 0.299 293 H C 1.424 176.660 175.328 -0.154 0.000 1.097 293 H CA 1.768 57.727 56.048 -0.148 0.000 1.311 293 H CB 0.067 29.684 29.762 -0.242 0.000 1.377 293 H HN 0.285 nan 8.280 nan 0.000 0.504 294 H N -0.958 118.166 119.070 0.089 0.000 2.539 294 H HA 0.369 4.924 4.556 -0.002 0.000 0.267 294 H C 0.519 175.804 175.328 -0.072 0.000 0.982 294 H CA 0.704 56.750 56.048 -0.004 0.000 1.146 294 H CB 0.213 30.036 29.762 0.102 0.000 1.382 294 H HN 0.423 nan 8.280 nan 0.000 0.577 295 A N 1.248 124.071 122.820 0.005 0.000 3.159 295 A HA 0.436 4.754 4.320 -0.002 0.000 0.301 295 A C -0.043 177.553 177.584 0.020 0.000 1.271 295 A CA -0.314 51.669 52.037 -0.089 0.000 0.998 295 A CB -0.792 18.164 19.000 -0.072 0.000 1.101 295 A HN 0.251 nan 8.150 nan 0.000 0.610 296 L N 0.000 121.226 121.223 0.005 0.000 2.949 296 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 296 L CA 0.000 54.874 54.840 0.057 0.000 0.813 296 L CB 0.000 42.060 42.059 0.001 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502