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 3hrx_1_C DATA FIRST_RESID 1 DATA SEQUENCE MVLKERQDGV LVLTLNRPEK LNAITGELLD ALYAALKEGE EDREVRALLL DATA SEQUENCE TGAGRAFSAG QDLTEFGDRK PDYEAHLRRY NRVVEALSGL EKPLVVAVNG DATA SEQUENCE VAAGAGMSLA LWGDLRLAAV GASFTTAFVR IGLVPDSGLS FLLPRLVGLA DATA SEQUENCE KAQELLLLSP RLSAEEALAL GLVHRVVPAE KLMEEALSLA KELAQGPTRA DATA SEQUENCE YALTKKLLLE TYRLSLTEAL ALEAVLQGQA GQTQDHEEGV RAFREKRPPR DATA SEQUENCE FQGR 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 0.000 176.284 176.300 -0.027 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 V N 3.182 123.085 119.914 -0.019 0.000 2.483 2 V HA 0.518 4.638 4.120 0.000 0.000 0.297 2 V C -0.353 175.733 176.094 -0.013 0.000 1.027 2 V CA -0.628 61.660 62.300 -0.020 0.000 0.855 2 V CB 2.147 33.963 31.823 -0.012 0.000 0.995 2 V HN 0.266 nan 8.190 nan 0.000 0.424 3 L N 5.045 126.260 121.223 -0.014 0.000 2.349 3 L HA 0.502 4.842 4.340 0.000 0.000 0.275 3 L C 0.194 177.064 176.870 -0.000 0.000 1.115 3 L CA -0.119 54.717 54.840 -0.007 0.000 0.820 3 L CB 0.726 42.781 42.059 -0.007 0.000 1.135 3 L HN 0.558 nan 8.230 nan 0.000 0.445 4 K N 3.557 123.959 120.400 0.002 0.000 2.324 4 K HA 0.540 4.860 4.320 0.000 0.000 0.253 4 K C -1.118 175.488 176.600 0.009 0.000 0.932 4 K CA -0.746 55.545 56.287 0.007 0.000 0.799 4 K CB 2.472 34.974 32.500 0.004 0.000 1.154 4 K HN 0.628 nan 8.250 nan 0.000 0.425 5 E N 2.496 122.704 120.200 0.013 0.000 2.343 5 E HA 0.296 4.646 4.350 0.000 0.000 0.286 5 E C -1.204 175.406 176.600 0.018 0.000 0.915 5 E CA -0.957 55.452 56.400 0.014 0.000 0.784 5 E CB 1.561 31.270 29.700 0.014 0.000 1.251 5 E HN 0.344 nan 8.360 nan 0.000 0.407 6 R N 1.718 122.229 120.500 0.017 0.000 2.500 6 R HA 0.426 4.766 4.340 0.000 0.000 0.277 6 R C -0.600 175.713 176.300 0.021 0.000 1.026 6 R CA -0.618 55.494 56.100 0.020 0.000 1.058 6 R CB 1.494 31.805 30.300 0.018 0.000 1.078 6 R HN 0.684 nan 8.270 nan 0.000 0.509 7 Q N 1.732 121.547 119.800 0.025 0.000 2.536 7 Q HA 0.032 4.372 4.340 0.000 0.000 0.231 7 Q C -1.610 174.407 176.000 0.030 0.000 0.811 7 Q CA -0.251 55.568 55.803 0.025 0.000 0.966 7 Q CB 0.962 29.715 28.738 0.025 0.000 1.512 7 Q HN 0.685 nan 8.270 nan 0.000 0.456 8 D N 3.302 123.719 120.400 0.029 0.000 2.697 8 D HA -0.222 4.418 4.640 0.000 0.000 0.238 8 D C 0.720 177.044 176.300 0.040 0.000 1.152 8 D CA 1.969 55.989 54.000 0.033 0.000 0.666 8 D CB -1.080 39.740 40.800 0.034 0.000 1.037 8 D HN 1.167 nan 8.370 nan 0.000 0.423 9 G N -2.057 106.766 108.800 0.039 0.000 2.179 9 G HA2 -0.325 3.635 3.960 0.000 0.000 0.260 9 G HA3 -0.325 3.635 3.960 0.000 0.000 0.260 9 G C 0.375 175.303 174.900 0.047 0.000 0.977 9 G CA 0.336 45.463 45.100 0.045 0.000 0.641 9 G HN 0.601 nan 8.290 nan 0.000 0.533 10 V N 1.244 121.184 119.914 0.042 0.000 2.435 10 V HA 0.687 4.807 4.120 0.000 0.000 0.290 10 V C 0.165 176.281 176.094 0.037 0.000 1.030 10 V CA -0.781 61.544 62.300 0.042 0.000 0.881 10 V CB 1.711 33.559 31.823 0.042 0.000 0.983 10 V HN 0.439 nan 8.190 nan 0.000 0.445 11 L N 7.050 128.296 121.223 0.038 0.000 2.262 11 L HA 0.551 4.891 4.340 0.000 0.000 0.288 11 L C -0.304 176.589 176.870 0.038 0.000 1.035 11 L CA 0.186 55.046 54.840 0.033 0.000 0.820 11 L CB 1.328 43.405 42.059 0.030 0.000 1.204 11 L HN 0.451 nan 8.230 nan 0.000 0.424 12 V N 6.924 126.859 119.914 0.035 0.000 2.385 12 V HA 0.344 4.464 4.120 0.000 0.000 0.269 12 V C 0.216 176.331 176.094 0.034 0.000 1.043 12 V CA -0.423 61.900 62.300 0.039 0.000 0.906 12 V CB 0.979 32.823 31.823 0.036 0.000 0.995 12 V HN 0.579 nan 8.190 nan 0.000 0.467 13 L N 4.862 126.109 121.223 0.041 0.000 2.296 13 L HA 0.594 4.934 4.340 0.000 0.000 0.286 13 L C 0.032 176.914 176.870 0.020 0.000 1.023 13 L CA -0.162 54.696 54.840 0.029 0.000 0.812 13 L CB 1.846 43.927 42.059 0.037 0.000 1.223 13 L HN 0.550 nan 8.230 nan 0.000 0.421 14 T N 4.115 118.667 114.554 -0.003 0.000 2.815 14 T HA 0.446 4.796 4.350 0.000 0.000 0.289 14 T C 0.028 174.691 174.700 -0.061 0.000 1.000 14 T CA -0.543 61.541 62.100 -0.027 0.000 0.958 14 T CB 1.172 70.032 68.868 -0.013 0.000 0.944 14 T HN 0.305 nan 8.240 nan 0.000 0.442 15 L N 3.725 124.874 121.223 -0.123 0.000 2.513 15 L HA 0.233 4.573 4.340 0.000 0.000 0.272 15 L C 0.701 177.509 176.870 -0.104 0.000 1.187 15 L CA -0.186 54.569 54.840 -0.142 0.000 0.895 15 L CB -0.002 41.903 42.059 -0.257 0.000 1.147 15 L HN 0.568 nan 8.230 nan 0.000 0.483 16 N N 3.980 122.637 118.700 -0.072 0.000 2.976 16 N HA 0.276 5.016 4.740 0.000 0.000 0.255 16 N C -0.598 174.884 175.510 -0.047 0.000 1.312 16 N CA -0.367 52.651 53.050 -0.053 0.000 0.897 16 N CB 0.378 38.844 38.487 -0.035 0.000 1.184 16 N HN 0.463 nan 8.380 nan 0.000 0.497 17 R N 1.930 122.397 120.500 -0.054 0.000 2.522 17 R HA 0.167 4.507 4.340 0.000 0.000 0.314 17 R C -1.925 174.349 176.300 -0.045 0.000 1.178 17 R CA -0.879 55.194 56.100 -0.044 0.000 1.294 17 R CB 1.067 31.338 30.300 -0.048 0.000 1.345 17 R HN 0.348 nan 8.270 nan 0.000 0.710 18 P HA -0.263 nan 4.420 nan 0.000 0.217 18 P C 1.000 178.283 177.300 -0.029 0.000 1.148 18 P CA 1.548 64.626 63.100 -0.035 0.000 0.834 18 P CB 0.330 32.013 31.700 -0.028 0.000 0.783 19 E N 0.491 120.676 120.200 -0.024 0.000 2.268 19 E HA -0.151 4.199 4.350 0.000 0.000 0.195 19 E C 0.996 177.583 176.600 -0.022 0.000 0.995 19 E CA 1.108 57.496 56.400 -0.020 0.000 0.836 19 E CB -0.577 29.113 29.700 -0.016 0.000 0.763 19 E HN 0.210 nan 8.360 nan 0.000 0.491 20 K N 0.787 121.171 120.400 -0.027 0.000 2.593 20 K HA 0.301 4.621 4.320 0.000 0.000 0.208 20 K C 0.410 176.988 176.600 -0.036 0.000 1.051 20 K CA -0.457 55.813 56.287 -0.029 0.000 1.111 20 K CB 0.283 32.766 32.500 -0.028 0.000 0.849 20 K HN 0.125 nan 8.250 nan 0.000 0.479 21 L N 1.289 122.489 121.223 -0.037 0.000 3.737 21 L HA -0.324 4.016 4.340 0.000 0.000 0.418 21 L C -0.645 176.189 176.870 -0.059 0.000 1.216 21 L CA 0.148 54.962 54.840 -0.043 0.000 0.915 21 L CB -1.948 40.089 42.059 -0.037 0.000 1.834 21 L HN 0.435 nan 8.230 nan 0.000 0.943 22 N N -2.255 116.404 118.700 -0.068 0.000 2.727 22 N HA -0.187 4.553 4.740 0.000 0.000 0.249 22 N C 0.642 176.102 175.510 -0.083 0.000 1.048 22 N CA 1.252 54.246 53.050 -0.093 0.000 0.714 22 N CB -0.646 37.751 38.487 -0.151 0.000 0.959 22 N HN 0.718 nan 8.380 nan 0.000 0.544 23 A N 0.276 123.060 122.820 -0.060 0.000 2.540 23 A HA 0.294 4.614 4.320 0.000 0.000 0.239 23 A C 0.972 178.525 177.584 -0.051 0.000 1.061 23 A CA -0.003 52.003 52.037 -0.051 0.000 0.758 23 A CB 0.238 19.214 19.000 -0.041 0.000 0.991 23 A HN 0.367 nan 8.150 nan 0.000 0.502 24 I N 2.608 123.151 120.570 -0.044 0.000 2.496 24 I HA 0.284 4.454 4.170 0.000 0.000 0.285 24 I C 0.965 177.053 176.117 -0.047 0.000 1.080 24 I CA 0.346 61.620 61.300 -0.044 0.000 1.404 24 I CB 0.802 38.792 38.000 -0.017 0.000 1.403 24 I HN 0.841 nan 8.210 nan 0.000 0.539 25 T N 1.041 115.552 114.554 -0.072 0.000 2.887 25 T HA 0.422 4.772 4.350 0.000 0.000 0.292 25 T C 0.974 175.564 174.700 -0.183 0.000 1.087 25 T CA -0.341 61.714 62.100 -0.076 0.000 1.009 25 T CB 1.571 70.413 68.868 -0.044 0.000 1.203 25 T HN 0.611 nan 8.240 nan 0.000 0.518 26 G N -0.365 108.312 108.800 -0.206 0.000 2.422 26 G HA2 -0.152 3.808 3.960 0.000 0.000 0.218 26 G HA3 -0.152 3.808 3.960 0.000 0.000 0.218 26 G C 1.115 175.919 174.900 -0.160 0.000 1.146 26 G CA 1.016 45.855 45.100 -0.435 0.000 0.769 26 G HN 0.919 nan 8.290 nan 0.000 0.547 27 E N -0.346 119.824 120.200 -0.050 0.000 2.077 27 E HA -0.112 4.238 4.350 0.000 0.000 0.193 27 E C 2.377 178.966 176.600 -0.018 0.000 0.989 27 E CA 0.780 57.179 56.400 -0.002 0.000 0.800 27 E CB -0.172 29.529 29.700 0.002 0.000 0.746 27 E HN 0.310 nan 8.360 nan 0.000 0.452 28 L N 0.944 122.136 121.223 -0.052 0.000 2.046 28 L HA -0.136 4.204 4.340 0.000 0.000 0.208 28 L C 2.136 178.981 176.870 -0.042 0.000 1.077 28 L CA 1.463 56.275 54.840 -0.047 0.000 0.747 28 L CB -0.372 41.650 42.059 -0.062 0.000 0.896 28 L HN 0.219 nan 8.230 nan 0.000 0.432 29 L N -0.848 120.314 121.223 -0.101 0.000 2.056 29 L HA -0.196 4.144 4.340 0.000 0.000 0.207 29 L C 2.254 179.170 176.870 0.076 0.000 1.078 29 L CA 1.224 56.019 54.840 -0.075 0.000 0.749 29 L CB -0.815 41.060 42.059 -0.307 0.000 0.901 29 L HN 0.292 nan 8.230 nan 0.000 0.433 30 D N 0.289 120.754 120.400 0.109 0.000 2.117 30 D HA -0.172 4.468 4.640 0.000 0.000 0.197 30 D C 2.208 178.592 176.300 0.140 0.000 0.987 30 D CA 1.588 55.707 54.000 0.198 0.000 0.829 30 D CB 0.039 40.940 40.800 0.168 0.000 0.961 30 D HN 0.333 nan 8.370 nan 0.000 0.460 31 A N 0.901 123.765 122.820 0.073 0.000 1.898 31 A HA -0.129 4.191 4.320 0.000 0.000 0.216 31 A C 2.174 179.789 177.584 0.051 0.000 1.181 31 A CA 0.910 52.973 52.037 0.043 0.000 0.620 31 A CB -0.661 18.349 19.000 0.017 0.000 0.819 31 A HN 0.228 nan 8.150 nan 0.000 0.442 32 L N -1.346 119.915 121.223 0.063 0.000 2.046 32 L HA -0.148 4.192 4.340 0.000 0.000 0.208 32 L C 2.268 179.218 176.870 0.133 0.000 1.077 32 L CA 2.300 57.183 54.840 0.071 0.000 0.747 32 L CB -0.973 41.119 42.059 0.055 0.000 0.896 32 L HN 0.557 nan 8.230 nan 0.000 0.432 33 Y N -0.161 120.143 120.300 0.008 0.000 2.097 33 Y HA -0.334 4.216 4.550 0.000 0.000 0.282 33 Y C 2.428 178.329 175.900 0.002 0.000 1.152 33 Y CA 1.595 59.700 58.100 0.007 0.000 1.136 33 Y CB -0.136 38.340 38.460 0.026 0.000 0.975 33 Y HN 0.315 nan 8.280 nan 0.000 0.498 34 A N 0.551 123.333 122.820 -0.063 0.000 1.908 34 A HA -0.232 4.088 4.320 0.000 0.000 0.218 34 A C 2.324 179.848 177.584 -0.099 0.000 1.181 34 A CA 1.930 53.867 52.037 -0.166 0.000 0.627 34 A CB -1.433 17.519 19.000 -0.081 0.000 0.818 34 A HN 0.640 nan 8.150 nan 0.000 0.445 35 A N -0.415 122.387 122.820 -0.029 0.000 1.898 35 A HA -0.001 4.319 4.320 0.000 0.000 0.216 35 A C 2.171 179.751 177.584 -0.006 0.000 1.181 35 A CA 1.440 53.470 52.037 -0.012 0.000 0.620 35 A CB -0.564 18.441 19.000 0.009 0.000 0.819 35 A HN 0.475 nan 8.150 nan 0.000 0.442 36 L N -0.701 120.531 121.223 0.015 0.000 2.046 36 L HA -0.201 4.139 4.340 0.000 0.000 0.208 36 L C 2.582 179.448 176.870 -0.006 0.000 1.077 36 L CA 1.677 56.536 54.840 0.031 0.000 0.747 36 L CB -0.442 41.669 42.059 0.088 0.000 0.896 36 L HN 0.352 nan 8.230 nan 0.000 0.432 37 K N -0.005 120.350 120.400 -0.074 0.000 2.057 37 K HA -0.253 4.067 4.320 0.000 0.000 0.207 37 K C 2.024 178.582 176.600 -0.071 0.000 1.049 37 K CA 1.717 57.937 56.287 -0.112 0.000 0.931 37 K CB -0.178 32.166 32.500 -0.261 0.000 0.714 37 K HN 0.323 nan 8.250 nan 0.000 0.440 38 E N 0.497 120.657 120.200 -0.067 0.000 2.058 38 E HA -0.186 4.164 4.350 0.000 0.000 0.194 38 E C 2.105 178.695 176.600 -0.018 0.000 0.997 38 E CA 1.573 57.948 56.400 -0.041 0.000 0.801 38 E CB -0.225 29.454 29.700 -0.035 0.000 0.746 38 E HN 0.359 nan 8.360 nan 0.000 0.450 39 G N 0.506 109.302 108.800 -0.006 0.000 2.408 39 G HA2 -0.320 3.640 3.960 0.000 0.000 0.217 39 G HA3 -0.320 3.640 3.960 0.000 0.000 0.217 39 G C 1.507 176.415 174.900 0.012 0.000 1.150 39 G CA 0.939 46.045 45.100 0.009 0.000 0.776 39 G HN 0.377 nan 8.290 nan 0.000 0.542 40 E N 0.892 121.097 120.200 0.007 0.000 2.077 40 E HA -0.116 4.234 4.350 0.000 0.000 0.193 40 E C 2.208 178.811 176.600 0.005 0.000 0.989 40 E CA 1.293 57.700 56.400 0.011 0.000 0.800 40 E CB -0.193 29.512 29.700 0.007 0.000 0.746 40 E HN 0.318 nan 8.360 nan 0.000 0.452 41 E N 0.691 120.887 120.200 -0.006 0.000 2.371 41 E HA -0.034 4.316 4.350 0.000 0.000 0.194 41 E C -0.117 176.482 176.600 -0.002 0.000 1.012 41 E CA 0.359 56.754 56.400 -0.008 0.000 0.860 41 E CB -0.250 29.438 29.700 -0.020 0.000 0.811 41 E HN 0.271 nan 8.360 nan 0.000 0.502 42 D N 1.153 121.553 120.400 0.001 0.000 2.352 42 D HA 0.040 4.680 4.640 0.000 0.000 0.245 42 D C 0.844 177.152 176.300 0.014 0.000 1.224 42 D CA -0.067 53.937 54.000 0.006 0.000 0.879 42 D CB 0.394 41.199 40.800 0.007 0.000 1.057 42 D HN -0.071 nan 8.370 nan 0.000 0.491 43 R N 2.437 122.945 120.500 0.013 0.000 2.200 43 R HA -0.133 4.207 4.340 0.000 0.000 0.234 43 R C 1.343 177.657 176.300 0.024 0.000 1.127 43 R CA 1.037 57.148 56.100 0.018 0.000 0.989 43 R CB 0.230 30.539 30.300 0.016 0.000 0.869 43 R HN 0.563 nan 8.270 nan 0.000 0.459 44 E N 0.175 120.388 120.200 0.022 0.000 2.435 44 E HA -0.007 4.343 4.350 0.000 0.000 0.195 44 E C -0.190 176.429 176.600 0.032 0.000 1.029 44 E CA 0.218 56.634 56.400 0.027 0.000 0.865 44 E CB 0.460 30.173 29.700 0.022 0.000 0.833 44 E HN 0.002 nan 8.360 nan 0.000 0.510 45 V N 1.782 121.715 119.914 0.032 0.000 2.385 45 V HA 0.139 4.259 4.120 0.000 0.000 0.269 45 V C 0.785 176.907 176.094 0.048 0.000 1.043 45 V CA 0.187 62.509 62.300 0.037 0.000 0.906 45 V CB 1.065 32.907 31.823 0.031 0.000 0.995 45 V HN 0.125 nan 8.190 nan 0.000 0.467 46 R N 2.825 123.361 120.500 0.060 0.000 2.508 46 R HA 0.641 4.981 4.340 0.000 0.000 0.300 46 R C 0.113 176.469 176.300 0.094 0.000 0.970 46 R CA 0.246 56.395 56.100 0.081 0.000 1.102 46 R CB 1.146 31.501 30.300 0.091 0.000 1.246 46 R HN 0.737 nan 8.270 nan 0.000 0.539 47 A N 0.640 123.502 122.820 0.070 0.000 2.582 47 A HA 0.532 4.852 4.320 0.000 0.000 0.297 47 A C -1.945 175.668 177.584 0.049 0.000 1.059 47 A CA -0.720 51.352 52.037 0.057 0.000 0.705 47 A CB 1.029 20.061 19.000 0.053 0.000 1.279 47 A HN 0.039 nan 8.150 nan 0.000 0.404 48 L N 1.208 122.460 121.223 0.048 0.000 2.354 48 L HA 0.830 5.170 4.340 0.000 0.000 0.269 48 L C -0.757 176.150 176.870 0.060 0.000 1.005 48 L CA -0.619 54.253 54.840 0.054 0.000 0.819 48 L CB 1.889 43.984 42.059 0.059 0.000 1.311 48 L HN 0.708 nan 8.230 nan 0.000 0.423 49 L N 3.187 124.450 121.223 0.066 0.000 2.372 49 L HA 0.686 5.026 4.340 0.000 0.000 0.274 49 L C -1.581 175.349 176.870 0.100 0.000 0.988 49 L CA -0.471 54.416 54.840 0.080 0.000 0.833 49 L CB 1.545 43.644 42.059 0.066 0.000 1.236 49 L HN 0.514 nan 8.230 nan 0.000 0.410 50 L N 4.902 126.211 121.223 0.143 0.000 2.322 50 L HA 0.883 5.223 4.340 0.000 0.000 0.281 50 L C -0.285 176.754 176.870 0.282 0.000 1.014 50 L CA 0.555 55.507 54.840 0.186 0.000 0.815 50 L CB 1.798 43.997 42.059 0.233 0.000 1.247 50 L HN 0.814 nan 8.230 nan 0.000 0.421 51 T N 2.340 117.019 114.554 0.210 0.000 2.731 51 T HA 0.787 5.137 4.350 0.000 0.000 0.300 51 T C -0.954 173.730 174.700 -0.027 0.000 1.283 51 T CA -0.142 62.114 62.100 0.259 0.000 1.005 51 T CB 1.330 70.306 68.868 0.180 0.000 1.420 51 T HN 0.863 nan 8.240 nan 0.000 0.503 52 G N 0.534 109.316 108.800 -0.030 0.000 2.452 52 G HA2 0.694 4.654 3.960 0.000 0.000 0.324 52 G HA3 0.694 4.654 3.960 0.000 0.000 0.324 52 G C -0.495 174.372 174.900 -0.055 0.000 1.214 52 G CA -0.206 44.787 45.100 -0.178 0.000 0.947 52 G HN 0.919 nan 8.290 nan 0.000 0.478 53 A N 0.661 123.441 122.820 -0.066 0.000 2.371 53 A HA 0.872 5.192 4.320 0.000 0.000 0.257 53 A C 1.164 178.731 177.584 -0.029 0.000 1.089 53 A CA 0.935 52.953 52.037 -0.033 0.000 0.794 53 A CB 0.127 19.107 19.000 -0.034 0.000 1.029 53 A HN 2.662 nan 8.150 nan 0.000 0.488 54 G N 1.203 109.995 108.800 -0.014 0.000 2.568 54 G HA2 -0.199 3.761 3.960 0.000 0.000 0.222 54 G HA3 -0.199 3.761 3.960 0.000 0.000 0.222 54 G C 0.492 175.389 174.900 -0.005 0.000 1.321 54 G CA 0.283 45.376 45.100 -0.012 0.000 0.893 54 G HN 0.864 nan 8.290 nan 0.000 0.569 55 R N 0.459 120.954 120.500 -0.009 0.000 2.236 55 R HA 0.473 4.813 4.340 0.000 0.000 0.208 55 R C 1.234 177.532 176.300 -0.004 0.000 1.036 55 R CA 1.318 57.414 56.100 -0.006 0.000 1.001 55 R CB -0.001 30.292 30.300 -0.011 0.000 0.896 55 R HN 1.056 nan 8.270 nan 0.000 0.464 56 A N -0.546 122.271 122.820 -0.005 0.000 2.413 56 A HA 0.356 4.677 4.320 0.000 0.000 0.307 56 A C -0.181 177.423 177.584 0.033 0.000 1.087 56 A CA -0.744 51.298 52.037 0.008 0.000 0.750 56 A CB 0.765 19.758 19.000 -0.012 0.000 1.296 56 A HN 0.139 nan 8.150 nan 0.000 0.423 57 F N 1.835 121.741 119.950 -0.074 0.000 2.084 57 F HA 0.241 4.768 4.527 0.000 0.000 0.296 57 F C 0.908 176.686 175.800 -0.038 0.000 1.111 57 F CA 1.971 59.939 58.000 -0.053 0.000 1.224 57 F CB 0.221 39.176 39.000 -0.076 0.000 0.991 57 F HN 0.672 nan 8.300 nan 0.000 0.471 58 S N -1.598 114.135 115.700 0.054 0.000 2.596 58 S HA 0.497 4.967 4.470 0.000 0.000 0.305 58 S C -0.144 174.471 174.600 0.025 0.000 1.086 58 S CA -0.363 57.817 58.200 -0.032 0.000 0.909 58 S CB 0.535 63.675 63.200 -0.099 0.000 1.106 58 S HN 0.521 nan 8.310 nan 0.000 0.450 59 A N 2.881 125.686 122.820 -0.025 0.000 2.238 59 A HA 0.649 4.969 4.320 0.000 0.000 0.208 59 A C 1.516 179.060 177.584 -0.067 0.000 1.177 59 A CA 1.063 53.075 52.037 -0.043 0.000 0.804 59 A CB -1.239 17.730 19.000 -0.051 0.000 0.823 59 A HN 2.399 nan 8.150 nan 0.000 0.482 60 G N -0.796 107.976 108.800 -0.047 0.000 2.587 60 G HA2 -0.034 3.926 3.960 0.000 0.000 0.212 60 G HA3 -0.034 3.926 3.960 0.000 0.000 0.212 60 G C -0.252 174.613 174.900 -0.058 0.000 1.327 60 G CA -0.151 44.909 45.100 -0.067 0.000 0.898 60 G HN 0.880 nan 8.290 nan 0.000 0.551 61 Q N 0.453 120.219 119.800 -0.057 0.000 2.283 61 Q HA 0.337 4.677 4.340 0.000 0.000 0.301 61 Q C 0.119 176.095 176.000 -0.040 0.000 1.063 61 Q CA 0.779 56.565 55.803 -0.029 0.000 0.952 61 Q CB 0.611 29.350 28.738 0.001 0.000 1.166 61 Q HN 0.632 nan 8.270 nan 0.000 0.381 62 D N 4.059 124.442 120.400 -0.029 0.000 2.338 62 D HA 0.033 4.673 4.640 0.000 0.000 0.255 62 D C 0.137 176.434 176.300 -0.004 0.000 1.237 62 D CA 0.060 54.048 54.000 -0.021 0.000 0.883 62 D CB 0.510 41.299 40.800 -0.017 0.000 1.087 62 D HN 0.725 nan 8.370 nan 0.000 0.485 63 L N 3.244 124.466 121.223 -0.002 0.000 2.627 63 L HA -0.016 4.324 4.340 0.000 0.000 0.233 63 L C 2.035 178.953 176.870 0.080 0.000 1.144 63 L CA 0.067 54.924 54.840 0.029 0.000 0.892 63 L CB -0.298 41.750 42.059 -0.018 0.000 1.039 63 L HN 0.373 nan 8.230 nan 0.000 0.442 64 T N 0.072 114.657 114.554 0.051 0.000 2.720 64 T HA -0.246 4.104 4.350 0.000 0.000 0.268 64 T C 2.195 176.938 174.700 0.073 0.000 1.037 64 T CA 2.028 64.161 62.100 0.054 0.000 1.144 64 T CB -0.090 68.795 68.868 0.028 0.000 0.864 64 T HN 0.661 nan 8.240 nan 0.000 0.444 65 E N 0.616 120.859 120.200 0.072 0.000 2.358 65 E HA 0.135 4.485 4.350 0.000 0.000 0.195 65 E C 0.700 177.350 176.600 0.083 0.000 1.010 65 E CA -0.085 56.350 56.400 0.060 0.000 0.856 65 E CB -0.745 28.979 29.700 0.039 0.000 0.795 65 E HN 0.558 nan 8.360 nan 0.000 0.504 66 F N 0.716 120.662 119.950 -0.006 0.000 2.608 66 F HA 0.350 4.877 4.527 0.000 0.000 0.380 66 F C 1.818 177.627 175.800 0.016 0.000 1.083 66 F CA 1.658 59.664 58.000 0.011 0.000 1.266 66 F CB 0.503 39.526 39.000 0.038 0.000 1.076 66 F HN 0.282 nan 8.300 nan 0.000 0.574 67 G N 2.166 110.536 108.800 -0.716 0.000 2.308 67 G HA2 -0.349 3.611 3.960 0.000 0.000 0.221 67 G HA3 -0.349 3.611 3.960 0.000 0.000 0.221 67 G C 0.773 175.528 174.900 -0.243 0.000 1.032 67 G CA 0.771 45.588 45.100 -0.470 0.000 0.623 67 G HN 0.960 nan 8.290 nan 0.000 0.506 68 D N 0.168 120.473 120.400 -0.158 0.000 2.182 68 D HA 0.476 5.116 4.640 0.000 0.000 0.201 68 D C 1.470 177.713 176.300 -0.096 0.000 0.986 68 D CA 3.308 57.254 54.000 -0.091 0.000 0.847 68 D CB -0.391 40.379 40.800 -0.050 0.000 0.942 68 D HN 1.809 nan 8.370 nan 0.000 0.467 69 R N -2.326 118.096 120.500 -0.130 0.000 2.752 69 R HA 0.758 5.098 4.340 0.000 0.000 0.271 69 R C 0.154 176.378 176.300 -0.127 0.000 1.026 69 R CA 0.092 56.132 56.100 -0.100 0.000 0.901 69 R CB -0.006 30.259 30.300 -0.058 0.000 1.243 69 R HN 0.960 nan 8.270 nan 0.000 0.463 70 K N 1.789 122.144 120.400 -0.076 0.000 2.472 70 K HA 0.443 4.763 4.320 0.000 0.000 0.280 70 K C -1.979 174.613 176.600 -0.014 0.000 1.028 70 K CA -0.638 55.621 56.287 -0.048 0.000 1.045 70 K CB -0.665 31.828 32.500 -0.011 0.000 0.902 70 K HN 0.648 nan 8.250 nan 0.000 0.478 71 P HA 0.093 nan 4.420 nan 0.000 0.262 71 P C -0.799 176.603 177.300 0.171 0.000 1.199 71 P CA 0.168 63.372 63.100 0.174 0.000 0.763 71 P CB 0.605 32.593 31.700 0.480 0.000 0.790 72 D N 2.508 122.946 120.400 0.062 0.000 2.613 72 D HA 0.102 4.742 4.640 0.000 0.000 0.312 72 D C 0.253 176.606 176.300 0.087 0.000 1.202 72 D CA -0.451 53.606 54.000 0.095 0.000 0.825 72 D CB -0.042 40.788 40.800 0.050 0.000 1.113 72 D HN 0.176 nan 8.370 nan 0.000 0.502 73 Y N 0.504 120.866 120.300 0.103 0.000 2.274 73 Y HA -0.076 4.474 4.550 0.000 0.000 0.290 73 Y C 2.322 178.300 175.900 0.130 0.000 1.145 73 Y CA 1.066 59.233 58.100 0.111 0.000 1.203 73 Y CB 0.057 38.561 38.460 0.073 0.000 0.984 73 Y HN 0.344 nan 8.280 nan 0.000 0.533 74 E N 0.094 120.433 120.200 0.231 0.000 2.072 74 E HA -0.204 4.146 4.350 0.000 0.000 0.191 74 E C 2.353 179.019 176.600 0.111 0.000 0.985 74 E CA 0.956 57.444 56.400 0.146 0.000 0.801 74 E CB -0.124 29.636 29.700 0.099 0.000 0.750 74 E HN 0.417 nan 8.360 nan 0.000 0.452 75 A N 1.265 124.144 122.820 0.098 0.000 1.873 75 A HA -0.228 4.092 4.320 0.000 0.000 0.215 75 A C 2.188 179.803 177.584 0.052 0.000 1.186 75 A CA 1.676 53.743 52.037 0.050 0.000 0.616 75 A CB -0.971 18.051 19.000 0.037 0.000 0.823 75 A HN 0.482 nan 8.150 nan 0.000 0.442 76 H N 0.290 119.372 119.070 0.021 0.000 2.290 76 H HA -0.094 4.462 4.556 0.000 0.000 0.298 76 H C 1.950 177.356 175.328 0.130 0.000 1.087 76 H CA 2.149 58.244 56.048 0.079 0.000 1.291 76 H CB -0.376 29.418 29.762 0.053 0.000 1.369 76 H HN 0.396 nan 8.280 nan 0.000 0.492 77 L N 0.252 121.676 121.223 0.335 0.000 2.046 77 L HA -0.156 4.184 4.340 0.000 0.000 0.208 77 L C 3.109 180.017 176.870 0.063 0.000 1.077 77 L CA 1.143 56.130 54.840 0.244 0.000 0.747 77 L CB -0.352 41.843 42.059 0.225 0.000 0.896 77 L HN 0.203 nan 8.230 nan 0.000 0.432 78 R N -0.425 120.086 120.500 0.019 0.000 2.152 78 R HA -0.169 4.171 4.340 0.000 0.000 0.232 78 R C 2.381 178.599 176.300 -0.137 0.000 1.117 78 R CA 1.092 57.164 56.100 -0.046 0.000 0.981 78 R CB -0.225 30.056 30.300 -0.033 0.000 0.870 78 R HN 0.321 nan 8.270 nan 0.000 0.451 79 R N -0.413 119.946 120.500 -0.234 0.000 2.127 79 R HA -0.086 4.254 4.340 0.000 0.000 0.217 79 R C 0.781 176.703 176.300 -0.630 0.000 1.074 79 R CA 1.176 56.994 56.100 -0.470 0.000 0.991 79 R CB 0.196 30.091 30.300 -0.675 0.000 0.895 79 R HN 0.195 nan 8.270 nan 0.000 0.450 80 Y N -0.190 119.977 120.300 -0.222 0.000 2.467 80 Y HA 0.245 4.796 4.550 0.000 0.000 0.250 80 Y C 1.225 177.005 175.900 -0.200 0.000 1.155 80 Y CA -0.342 57.618 58.100 -0.233 0.000 1.249 80 Y CB 0.258 38.568 38.460 -0.249 0.000 1.146 80 Y HN 0.050 nan 8.280 nan 0.000 0.524 81 N N 1.076 119.743 118.700 -0.055 0.000 2.443 81 N HA -0.146 4.594 4.740 0.000 0.000 0.184 81 N C 1.852 177.253 175.510 -0.182 0.000 1.037 81 N CA 0.813 53.817 53.050 -0.078 0.000 0.896 81 N CB -0.145 38.305 38.487 -0.062 0.000 0.959 81 N HN 0.550 nan 8.380 nan 0.000 0.442 82 R N -0.078 120.260 120.500 -0.271 0.000 2.152 82 R HA -0.004 4.336 4.340 0.000 0.000 0.232 82 R C 1.566 177.544 176.300 -0.537 0.000 1.117 82 R CA 0.945 56.798 56.100 -0.412 0.000 0.981 82 R CB -0.646 29.317 30.300 -0.561 0.000 0.870 82 R HN -0.039 nan 8.270 nan 0.000 0.451 83 V N 1.379 121.018 119.914 -0.458 0.000 2.358 83 V HA -0.173 3.947 4.120 0.000 0.000 0.246 83 V C 2.455 178.410 176.094 -0.231 0.000 1.047 83 V CA 1.435 63.552 62.300 -0.305 0.000 1.035 83 V CB -0.073 31.674 31.823 -0.127 0.000 0.658 83 V HN 0.175 nan 8.190 nan 0.000 0.452 84 V N -0.479 119.280 119.914 -0.259 0.000 2.453 84 V HA -0.147 3.973 4.120 0.000 0.000 0.247 84 V C 2.564 178.341 176.094 -0.528 0.000 1.048 84 V CA 1.466 63.504 62.300 -0.436 0.000 1.049 84 V CB -0.580 31.049 31.823 -0.322 0.000 0.672 84 V HN 0.524 nan 8.190 nan 0.000 0.457 85 E N 0.668 120.659 120.200 -0.348 0.000 2.085 85 E HA -0.225 4.125 4.350 0.000 0.000 0.194 85 E C 2.391 178.855 176.600 -0.228 0.000 0.994 85 E CA 1.629 57.859 56.400 -0.283 0.000 0.801 85 E CB -0.440 29.148 29.700 -0.188 0.000 0.743 85 E HN 0.575 nan 8.360 nan 0.000 0.453 86 A N 1.319 124.046 122.820 -0.154 0.000 1.877 86 A HA -0.145 4.175 4.320 0.000 0.000 0.216 86 A C 2.417 179.944 177.584 -0.096 0.000 1.186 86 A CA 1.079 53.095 52.037 -0.035 0.000 0.620 86 A CB -0.789 18.298 19.000 0.145 0.000 0.822 86 A HN 0.164 nan 8.150 nan 0.000 0.443 87 L N 0.357 121.467 121.223 -0.189 0.000 1.989 87 L HA -0.235 4.105 4.340 0.000 0.000 0.211 87 L C 3.105 179.847 176.870 -0.213 0.000 1.071 87 L CA 1.958 56.685 54.840 -0.190 0.000 0.749 87 L CB -0.484 41.393 42.059 -0.303 0.000 0.890 87 L HN 0.648 nan 8.230 nan 0.000 0.431 88 S N -0.779 114.627 115.700 -0.490 0.000 2.423 88 S HA -0.091 4.379 4.470 0.000 0.000 0.231 88 S C 1.770 176.314 174.600 -0.093 0.000 1.014 88 S CA 0.916 58.909 58.200 -0.344 0.000 0.965 88 S CB -0.578 62.215 63.200 -0.678 0.000 0.785 88 S HN 0.443 nan 8.310 nan 0.000 0.495 89 G N 0.742 109.478 108.800 -0.107 0.000 3.042 89 G HA2 0.356 4.316 3.960 0.000 0.000 0.212 89 G HA3 0.356 4.316 3.960 0.000 0.000 0.212 89 G C 0.303 175.204 174.900 0.002 0.000 1.166 89 G CA -0.575 44.504 45.100 -0.035 0.000 0.767 89 G HN 0.471 nan 8.290 nan 0.000 0.546 90 L N 1.104 122.333 121.223 0.010 0.000 2.601 90 L HA 0.020 4.360 4.340 0.000 0.000 0.277 90 L C 0.696 177.594 176.870 0.046 0.000 1.219 90 L CA 0.316 55.176 54.840 0.032 0.000 0.915 90 L CB 0.582 42.668 42.059 0.045 0.000 1.160 90 L HN 0.233 nan 8.230 nan 0.000 0.494 91 E N 4.942 125.168 120.200 0.044 0.000 2.320 91 E HA 0.105 4.455 4.350 0.000 0.000 0.234 91 E C -0.709 175.933 176.600 0.069 0.000 1.290 91 E CA -0.110 56.321 56.400 0.051 0.000 1.545 91 E CB 0.137 29.858 29.700 0.035 0.000 1.379 91 E HN 0.431 nan 8.360 nan 0.000 0.437 92 K N -0.811 119.639 120.400 0.082 0.000 2.610 92 K HA 0.338 4.658 4.320 0.000 0.000 0.278 92 K C -3.256 173.391 176.600 0.078 0.000 0.964 92 K CA -1.890 54.460 56.287 0.105 0.000 0.859 92 K CB 1.237 33.788 32.500 0.085 0.000 1.434 92 K HN -0.226 nan 8.250 nan 0.000 0.410 93 P HA 0.060 nan 4.420 nan 0.000 0.268 93 P C -0.946 176.351 177.300 -0.005 0.000 1.205 93 P CA -0.412 62.656 63.100 -0.055 0.000 0.771 93 P CB 0.700 32.243 31.700 -0.262 0.000 0.858 94 L N 4.635 125.866 121.223 0.014 0.000 2.349 94 L HA 0.409 4.749 4.340 0.000 0.000 0.278 94 L C -1.031 175.870 176.870 0.052 0.000 0.996 94 L CA -0.706 54.167 54.840 0.055 0.000 0.825 94 L CB 1.830 43.950 42.059 0.102 0.000 1.243 94 L HN 0.069 nan 8.230 nan 0.000 0.412 95 V N 5.782 125.728 119.914 0.055 0.000 2.435 95 V HA 0.564 4.684 4.120 0.000 0.000 0.290 95 V C -0.282 175.870 176.094 0.097 0.000 1.030 95 V CA -0.647 61.687 62.300 0.057 0.000 0.881 95 V CB 1.786 33.631 31.823 0.037 0.000 0.983 95 V HN 0.550 nan 8.190 nan 0.000 0.445 96 V N 3.809 123.784 119.914 0.102 0.000 2.459 96 V HA 0.759 4.879 4.120 0.000 0.000 0.295 96 V C 0.266 176.409 176.094 0.083 0.000 1.029 96 V CA -0.455 61.916 62.300 0.118 0.000 0.874 96 V CB 1.825 33.698 31.823 0.084 0.000 0.985 96 V HN 0.980 nan 8.190 nan 0.000 0.438 97 A N 4.947 127.841 122.820 0.122 0.000 2.328 97 A HA 0.676 4.996 4.320 0.000 0.000 0.318 97 A C -0.574 177.069 177.584 0.099 0.000 1.347 97 A CA -0.434 51.662 52.037 0.099 0.000 0.842 97 A CB 0.807 19.876 19.000 0.114 0.000 1.148 97 A HN 0.657 nan 8.150 nan 0.000 0.499 98 V N 4.919 124.810 119.914 -0.039 0.000 2.370 98 V HA 0.034 4.154 4.120 0.000 0.000 0.257 98 V C 1.217 177.306 176.094 -0.008 0.000 1.064 98 V CA -0.103 62.109 62.300 -0.146 0.000 0.975 98 V CB -0.220 31.419 31.823 -0.307 0.000 1.067 98 V HN 0.981 nan 8.190 nan 0.000 0.485 99 N N 3.923 122.686 118.700 0.104 0.000 2.457 99 N HA 0.066 4.806 4.740 0.000 0.000 0.180 99 N C 0.703 176.224 175.510 0.019 0.000 1.050 99 N CA 1.034 54.124 53.050 0.066 0.000 0.906 99 N CB 1.065 39.607 38.487 0.091 0.000 0.968 99 N HN 0.627 nan 8.380 nan 0.000 0.445 100 G N 0.247 109.046 108.800 -0.002 0.000 2.899 100 G HA2 0.295 4.256 3.960 0.000 0.000 0.137 100 G HA3 0.295 4.256 3.960 0.000 0.000 0.137 100 G C -1.490 173.340 174.900 -0.117 0.000 1.198 100 G CA -0.294 44.779 45.100 -0.047 0.000 1.126 100 G HN -0.021 nan 8.290 nan 0.000 0.589 101 V N 1.626 121.491 119.914 -0.082 0.000 2.585 101 V HA 0.457 4.578 4.120 0.000 0.000 0.296 101 V C 0.548 176.588 176.094 -0.089 0.000 1.035 101 V CA 0.694 62.924 62.300 -0.116 0.000 1.084 101 V CB 0.751 32.533 31.823 -0.069 0.000 0.953 101 V HN 1.192 nan 8.190 nan 0.000 0.483 102 A N 4.923 127.619 122.820 -0.208 0.000 2.410 102 A HA 0.865 5.185 4.320 0.000 0.000 0.289 102 A C -0.197 177.348 177.584 -0.065 0.000 1.200 102 A CA -0.024 51.948 52.037 -0.108 0.000 0.751 102 A CB 1.088 19.846 19.000 -0.403 0.000 1.161 102 A HN 1.286 nan 8.150 nan 0.000 0.459 103 A N 1.691 124.505 122.820 -0.010 0.000 2.498 103 A HA 0.938 5.258 4.320 0.000 0.000 0.298 103 A C 0.817 178.335 177.584 -0.110 0.000 1.075 103 A CA 0.226 52.234 52.037 -0.050 0.000 0.714 103 A CB 0.781 19.731 19.000 -0.083 0.000 1.299 103 A HN 2.722 nan 8.150 nan 0.000 0.407 104 G N 0.597 109.251 108.800 -0.244 0.000 2.611 104 G HA2 0.054 4.014 3.960 0.000 0.000 0.301 104 G HA3 0.054 4.014 3.960 0.000 0.000 0.301 104 G C 1.397 176.186 174.900 -0.185 0.000 1.233 104 G CA 1.620 46.309 45.100 -0.685 0.000 0.993 104 G HN 2.284 nan 8.290 nan 0.000 0.553 105 A N -0.097 122.681 122.820 -0.070 0.000 2.125 105 A HA 0.277 4.597 4.320 0.000 0.000 0.219 105 A C 2.810 180.528 177.584 0.224 0.000 1.156 105 A CA 2.344 54.550 52.037 0.282 0.000 0.671 105 A CB -0.989 18.174 19.000 0.271 0.000 0.794 105 A HN 2.129 nan 8.150 nan 0.000 0.459 106 G N -0.630 108.256 108.800 0.143 0.000 2.408 106 G HA2 -0.209 3.751 3.960 0.000 0.000 0.217 106 G HA3 -0.209 3.751 3.960 0.000 0.000 0.217 106 G C 1.588 176.680 174.900 0.321 0.000 1.150 106 G CA 1.103 46.346 45.100 0.238 0.000 0.776 106 G HN 0.521 nan 8.290 nan 0.000 0.542 107 M N 0.742 120.471 119.600 0.216 0.000 2.200 107 M HA -0.014 4.466 4.480 0.000 0.000 0.265 107 M C 2.667 179.105 176.300 0.229 0.000 1.066 107 M CA 1.479 56.914 55.300 0.224 0.000 1.127 107 M CB 0.010 32.738 32.600 0.213 0.000 1.379 107 M HN 0.202 nan 8.290 nan 0.000 0.420 108 S N 1.268 117.132 115.700 0.273 0.000 2.359 108 S HA -0.164 4.306 4.470 0.000 0.000 0.224 108 S C 1.758 176.561 174.600 0.339 0.000 1.035 108 S CA 1.568 59.933 58.200 0.276 0.000 1.018 108 S CB -0.628 62.790 63.200 0.364 0.000 0.876 108 S HN 0.509 nan 8.310 nan 0.000 0.448 109 L N 1.094 122.561 121.223 0.406 0.000 2.046 109 L HA -0.133 4.207 4.340 0.000 0.000 0.208 109 L C 2.845 179.975 176.870 0.434 0.000 1.077 109 L CA 1.207 56.336 54.840 0.482 0.000 0.747 109 L CB -0.797 41.515 42.059 0.422 0.000 0.896 109 L HN 0.335 nan 8.230 nan 0.000 0.432 110 A N 0.228 123.234 122.820 0.310 0.000 1.940 110 A HA -0.165 4.155 4.320 0.000 0.000 0.219 110 A C 2.188 179.803 177.584 0.051 0.000 1.176 110 A CA 1.395 53.433 52.037 0.002 0.000 0.631 110 A CB -0.730 18.059 19.000 -0.353 0.000 0.814 110 A HN 0.400 nan 8.150 nan 0.000 0.446 111 L N -2.710 118.529 121.223 0.027 0.000 2.456 111 L HA -0.141 4.199 4.340 0.000 0.000 0.224 111 L C 2.025 178.798 176.870 -0.161 0.000 1.148 111 L CA 0.416 55.187 54.840 -0.116 0.000 0.825 111 L CB -0.414 41.518 42.059 -0.212 0.000 0.937 111 L HN 0.606 nan 8.230 nan 0.000 0.450 112 W N 0.707 122.064 121.300 0.094 0.000 2.937 112 W HA 0.071 4.731 4.660 0.000 0.000 0.245 112 W C 1.663 178.236 176.519 0.089 0.000 1.306 112 W CA -0.195 57.208 57.345 0.098 0.000 1.470 112 W CB -0.111 29.410 29.460 0.101 0.000 1.132 112 W HN 0.040 nan 8.180 nan 0.000 0.675 113 G N 0.531 109.477 108.800 0.242 0.000 2.491 113 G HA2 -0.062 3.898 3.960 0.000 0.000 0.242 113 G HA3 -0.062 3.898 3.960 0.000 0.000 0.242 113 G C 0.495 175.489 174.900 0.155 0.000 1.266 113 G CA -0.284 44.927 45.100 0.186 0.000 0.844 113 G HN 0.033 nan 8.290 nan 0.000 0.571 114 D N -0.227 120.242 120.400 0.115 0.000 2.162 114 D HA -0.037 4.603 4.640 0.000 0.000 0.203 114 D C 0.669 176.980 176.300 0.020 0.000 0.967 114 D CA 0.957 54.997 54.000 0.066 0.000 0.840 114 D CB 0.269 41.068 40.800 -0.002 0.000 0.972 114 D HN 0.018 nan 8.370 nan 0.000 0.482 115 L N 1.154 122.376 121.223 -0.002 0.000 2.381 115 L HA 0.404 4.744 4.340 0.000 0.000 0.274 115 L C -0.200 176.757 176.870 0.144 0.000 0.988 115 L CA -0.310 54.495 54.840 -0.057 0.000 0.824 115 L CB 2.083 44.051 42.059 -0.152 0.000 1.263 115 L HN -0.226 nan 8.230 nan 0.000 0.410 116 R N 3.677 124.403 120.500 0.376 0.000 2.534 116 R HA 0.792 5.132 4.340 0.000 0.000 0.301 116 R C -1.291 175.091 176.300 0.137 0.000 0.961 116 R CA -0.878 55.329 56.100 0.178 0.000 0.871 116 R CB 2.338 32.676 30.300 0.063 0.000 1.170 116 R HN 0.260 nan 8.270 nan 0.000 0.446 117 L N 1.611 122.887 121.223 0.088 0.000 2.354 117 L HA 0.782 5.122 4.340 0.000 0.000 0.269 117 L C -0.395 176.519 176.870 0.073 0.000 1.005 117 L CA -0.560 54.325 54.840 0.075 0.000 0.819 117 L CB 2.086 44.185 42.059 0.065 0.000 1.311 117 L HN 0.777 nan 8.230 nan 0.000 0.423 118 A N 1.201 124.069 122.820 0.081 0.000 2.401 118 A HA 0.950 5.270 4.320 0.000 0.000 0.310 118 A C -0.656 176.962 177.584 0.057 0.000 1.075 118 A CA -0.430 51.661 52.037 0.090 0.000 0.746 118 A CB 1.484 20.599 19.000 0.192 0.000 1.277 118 A HN 0.802 nan 8.150 nan 0.000 0.425 119 A N 0.952 123.793 122.820 0.035 0.000 2.322 119 A HA 0.585 4.905 4.320 0.000 0.000 0.269 119 A C 0.244 177.841 177.584 0.022 0.000 1.094 119 A CA -0.341 51.712 52.037 0.027 0.000 0.807 119 A CB 0.192 19.204 19.000 0.020 0.000 1.047 119 A HN 1.268 nan 8.150 nan 0.000 0.487 120 V N 1.591 121.518 119.914 0.021 0.000 2.694 120 V HA 0.378 4.498 4.120 0.000 0.000 0.306 120 V C 1.616 177.715 176.094 0.008 0.000 1.054 120 V CA 2.073 64.384 62.300 0.017 0.000 1.161 120 V CB 0.286 32.118 31.823 0.015 0.000 0.916 120 V HN 1.920 nan 8.190 nan 0.000 0.490 121 G N 3.449 112.252 108.800 0.005 0.000 2.234 121 G HA2 -0.114 3.846 3.960 0.000 0.000 0.235 121 G HA3 -0.114 3.846 3.960 0.000 0.000 0.235 121 G C 0.460 175.343 174.900 -0.028 0.000 0.997 121 G CA 0.187 45.282 45.100 -0.008 0.000 0.623 121 G HN 1.493 nan 8.290 nan 0.000 0.514 122 A N 0.074 122.871 122.820 -0.038 0.000 2.366 122 A HA 0.805 5.125 4.320 0.000 0.000 0.249 122 A C 0.771 178.272 177.584 -0.138 0.000 1.084 122 A CA 1.215 53.183 52.037 -0.115 0.000 0.794 122 A CB 0.563 19.482 19.000 -0.136 0.000 1.034 122 A HN 2.099 nan 8.150 nan 0.000 0.491 123 S N -0.717 114.805 115.700 -0.298 0.000 2.607 123 S HA 0.808 5.278 4.470 0.000 0.000 0.273 123 S C -1.125 173.172 174.600 -0.504 0.000 1.148 123 S CA -0.651 57.420 58.200 -0.215 0.000 0.833 123 S CB 1.085 64.231 63.200 -0.090 0.000 1.130 123 S HN 0.533 nan 8.310 nan 0.000 0.470 124 F N 0.520 120.448 119.950 -0.036 0.000 2.536 124 F HA 0.593 5.120 4.527 0.000 0.000 0.322 124 F C 0.007 175.790 175.800 -0.029 0.000 1.144 124 F CA -0.347 57.630 58.000 -0.039 0.000 0.924 124 F CB 2.704 41.671 39.000 -0.056 0.000 1.181 124 F HN 0.614 nan 8.300 nan 0.000 0.438 125 T N 0.462 115.075 114.554 0.097 0.000 2.840 125 T HA 0.187 4.537 4.350 0.000 0.000 0.287 125 T C 0.987 175.716 174.700 0.049 0.000 0.991 125 T CA -0.605 61.526 62.100 0.052 0.000 0.964 125 T CB 1.587 70.453 68.868 -0.003 0.000 0.954 125 T HN 0.741 nan 8.240 nan 0.000 0.438 126 T N 1.042 115.639 114.554 0.072 0.000 2.720 126 T HA -0.090 4.260 4.350 0.000 0.000 0.268 126 T C 2.181 176.907 174.700 0.043 0.000 1.037 126 T CA 1.324 63.497 62.100 0.121 0.000 1.144 126 T CB -0.545 68.411 68.868 0.146 0.000 0.864 126 T HN 1.175 nan 8.240 nan 0.000 0.444 127 A N 0.752 123.565 122.820 -0.011 0.000 4.021 127 A HA -0.301 4.019 4.320 0.000 0.000 0.245 127 A C 1.529 179.054 177.584 -0.099 0.000 0.552 127 A CA 2.009 53.987 52.037 -0.098 0.000 1.122 127 A CB -2.546 16.336 19.000 -0.196 0.000 1.249 127 A HN 0.597 nan 8.150 nan 0.000 0.655 128 F N -0.654 119.288 119.950 -0.013 0.000 2.087 128 F HA -0.207 4.320 4.527 0.000 0.000 0.299 128 F C 2.487 178.258 175.800 -0.049 0.000 1.100 128 F CA 2.242 60.223 58.000 -0.031 0.000 1.226 128 F CB -0.676 38.311 39.000 -0.022 0.000 0.983 128 F HN 0.268 nan 8.300 nan 0.000 0.479 129 V N 0.600 120.608 119.914 0.157 0.000 2.594 129 V HA -0.254 3.866 4.120 0.000 0.000 0.253 129 V C 2.260 178.364 176.094 0.018 0.000 1.069 129 V CA 1.687 64.026 62.300 0.065 0.000 1.082 129 V CB -0.413 31.438 31.823 0.047 0.000 0.680 129 V HN 0.281 nan 8.190 nan 0.000 0.469 130 R N 0.374 120.876 120.500 0.002 0.000 2.193 130 R HA -0.013 4.327 4.340 0.000 0.000 0.229 130 R C 1.636 177.911 176.300 -0.040 0.000 1.110 130 R CA 1.777 57.863 56.100 -0.024 0.000 0.988 130 R CB -0.280 29.997 30.300 -0.038 0.000 0.871 130 R HN 0.759 nan 8.270 nan 0.000 0.458 131 I N -4.087 116.453 120.570 -0.049 0.000 3.856 131 I HA 0.437 4.607 4.170 0.000 0.000 0.330 131 I C 0.387 176.456 176.117 -0.080 0.000 1.546 131 I CA -0.113 61.138 61.300 -0.082 0.000 1.132 131 I CB 0.808 38.732 38.000 -0.126 0.000 1.157 131 I HN 0.092 nan 8.210 nan 0.000 0.440 132 G N 2.014 110.787 108.800 -0.045 0.000 2.198 132 G HA2 -0.221 3.739 3.960 0.000 0.000 0.257 132 G HA3 -0.221 3.739 3.960 0.000 0.000 0.257 132 G C -0.208 174.656 174.900 -0.060 0.000 1.042 132 G CA 0.405 45.477 45.100 -0.046 0.000 0.791 132 G HN 0.469 nan 8.290 nan 0.000 0.502 133 L N -0.871 120.337 121.223 -0.025 0.000 2.286 133 L HA 0.832 5.173 4.340 0.000 0.000 0.265 133 L C 1.030 177.901 176.870 0.002 0.000 1.012 133 L CA -1.382 53.438 54.840 -0.033 0.000 0.818 133 L CB 1.831 43.910 42.059 0.032 0.000 1.337 133 L HN 0.212 nan 8.230 nan 0.000 0.438 134 V N -1.504 118.351 119.914 -0.099 0.000 2.973 134 V HA 0.600 4.720 4.120 0.000 0.000 0.314 134 V C -2.461 173.355 176.094 -0.463 0.000 1.066 134 V CA -2.077 60.124 62.300 -0.164 0.000 1.021 134 V CB 1.009 32.745 31.823 -0.144 0.000 1.076 134 V HN 0.585 nan 8.190 nan 0.000 0.462 135 P HA 0.317 nan 4.420 nan 0.000 0.271 135 P C -1.393 175.465 177.300 -0.737 0.000 1.216 135 P CA 0.373 62.941 63.100 -0.887 0.000 0.771 135 P CB 0.923 32.438 31.700 -0.308 0.000 0.864 136 D N -0.596 119.235 120.400 -0.948 0.000 2.758 136 D HA 0.334 4.974 4.640 0.000 0.000 0.279 136 D C -0.398 175.889 176.300 -0.021 0.000 1.111 136 D CA -1.034 52.785 54.000 -0.302 0.000 1.109 136 D CB 0.104 40.813 40.800 -0.152 0.000 1.428 136 D HN 0.151 nan 8.370 nan 0.000 0.586 137 S N -1.496 114.270 115.700 0.111 0.000 3.561 137 S HA 0.057 4.528 4.470 0.000 0.000 0.318 137 S C 1.261 176.054 174.600 0.323 0.000 1.181 137 S CA 1.468 59.797 58.200 0.215 0.000 0.916 137 S CB -1.870 61.502 63.200 0.287 0.000 0.966 137 S HN 1.758 nan 8.310 nan 0.000 0.550 138 G N -0.661 108.289 108.800 0.250 0.000 2.176 138 G HA2 -0.347 3.613 3.960 0.000 0.000 0.253 138 G HA3 -0.347 3.613 3.960 0.000 0.000 0.253 138 G C 0.586 175.632 174.900 0.243 0.000 0.979 138 G CA 0.547 45.865 45.100 0.364 0.000 0.641 138 G HN 0.914 nan 8.290 nan 0.000 0.530 139 L N 2.191 123.495 121.223 0.136 0.000 2.131 139 L HA 0.095 4.435 4.340 0.000 0.000 0.210 139 L C 2.898 179.774 176.870 0.010 0.000 1.092 139 L CA 3.161 58.030 54.840 0.048 0.000 0.759 139 L CB -0.560 41.544 42.059 0.075 0.000 0.903 139 L HN 0.784 nan 8.230 nan 0.000 0.435 140 S N -1.710 113.998 115.700 0.014 0.000 2.447 140 S HA -0.197 4.273 4.470 0.000 0.000 0.233 140 S C 1.976 176.597 174.600 0.034 0.000 1.006 140 S CA 0.994 59.192 58.200 -0.003 0.000 0.957 140 S CB -0.985 62.205 63.200 -0.016 0.000 0.773 140 S HN 0.495 nan 8.310 nan 0.000 0.507 141 F N 1.618 121.530 119.950 -0.064 0.000 2.179 141 F HA 0.349 4.876 4.527 0.000 0.000 0.292 141 F C 1.860 177.564 175.800 -0.160 0.000 1.089 141 F CA 0.667 58.625 58.000 -0.071 0.000 1.295 141 F CB -0.226 38.795 39.000 0.036 0.000 1.041 141 F HN 0.121 nan 8.300 nan 0.000 0.487 142 L N -0.376 120.871 121.223 0.041 0.000 2.044 142 L HA -0.153 4.187 4.340 0.000 0.000 0.205 142 L C 2.386 179.103 176.870 -0.255 0.000 1.075 142 L CA 0.712 55.422 54.840 -0.216 0.000 0.747 142 L CB -0.740 41.066 42.059 -0.422 0.000 0.903 142 L HN 0.240 nan 8.230 nan 0.000 0.435 143 L N 0.970 122.081 121.223 -0.187 0.000 1.990 143 L HA -0.153 4.187 4.340 0.000 0.000 0.213 143 L C -0.384 176.373 176.870 -0.189 0.000 1.072 143 L CA 2.323 57.062 54.840 -0.169 0.000 0.755 143 L CB -1.556 40.438 42.059 -0.109 0.000 0.889 143 L HN 0.110 nan 8.230 nan 0.000 0.432 144 P HA -0.183 nan 4.420 nan 0.000 0.218 144 P C 1.422 178.553 177.300 -0.281 0.000 1.149 144 P CA 1.580 64.549 63.100 -0.219 0.000 0.817 144 P CB -0.133 31.434 31.700 -0.221 0.000 0.785 145 R N -0.514 119.750 120.500 -0.393 0.000 2.073 145 R HA 0.035 4.375 4.340 0.000 0.000 0.229 145 R C 2.682 178.855 176.300 -0.212 0.000 1.120 145 R CA 0.963 56.797 56.100 -0.443 0.000 0.967 145 R CB -0.810 29.116 30.300 -0.624 0.000 0.862 145 R HN 0.225 nan 8.270 nan 0.000 0.436 146 L N 0.238 121.340 121.223 -0.203 0.000 2.044 146 L HA -0.087 4.253 4.340 0.000 0.000 0.205 146 L C 2.056 178.844 176.870 -0.138 0.000 1.075 146 L CA 1.009 55.755 54.840 -0.156 0.000 0.747 146 L CB -0.145 41.798 42.059 -0.194 0.000 0.903 146 L HN 0.153 nan 8.230 nan 0.000 0.435 147 V N -3.943 115.884 119.914 -0.145 0.000 3.477 147 V HA 0.592 4.712 4.120 0.000 0.000 0.297 147 V C 0.624 176.658 176.094 -0.100 0.000 1.433 147 V CA -0.006 62.221 62.300 -0.122 0.000 1.052 147 V CB -0.414 31.331 31.823 -0.131 0.000 0.895 147 V HN 0.415 nan 8.190 nan 0.000 0.438 148 G N 0.528 109.263 108.800 -0.108 0.000 2.690 148 G HA2 -0.113 3.847 3.960 0.000 0.000 0.686 148 G HA3 -0.113 3.847 3.960 0.000 0.000 0.686 148 G C -0.303 174.539 174.900 -0.096 0.000 1.277 148 G CA -0.089 44.956 45.100 -0.091 0.000 0.799 148 G HN 0.785 nan 8.290 nan 0.000 0.613 149 L N 1.521 122.691 121.223 -0.089 0.000 2.083 149 L HA 0.276 4.616 4.340 0.000 0.000 0.209 149 L C 3.054 179.887 176.870 -0.063 0.000 1.083 149 L CA 3.325 58.116 54.840 -0.082 0.000 0.752 149 L CB -0.939 41.076 42.059 -0.073 0.000 0.899 149 L HN 1.580 nan 8.230 nan 0.000 0.433 150 A N -0.505 122.284 122.820 -0.053 0.000 1.883 150 A HA -0.199 4.121 4.320 0.000 0.000 0.217 150 A C 2.245 179.802 177.584 -0.045 0.000 1.186 150 A CA 1.854 53.865 52.037 -0.043 0.000 0.624 150 A CB -0.506 18.472 19.000 -0.037 0.000 0.822 150 A HN 0.388 nan 8.150 nan 0.000 0.444 151 K N -0.191 120.178 120.400 -0.053 0.000 2.103 151 K HA 0.068 4.388 4.320 0.000 0.000 0.204 151 K C 2.244 178.811 176.600 -0.056 0.000 1.052 151 K CA 1.248 57.503 56.287 -0.054 0.000 0.945 151 K CB -0.916 31.545 32.500 -0.066 0.000 0.722 151 K HN 0.447 nan 8.250 nan 0.000 0.443 152 A N 1.682 124.462 122.820 -0.067 0.000 1.902 152 A HA -0.223 4.097 4.320 0.000 0.000 0.217 152 A C 2.216 179.772 177.584 -0.047 0.000 1.181 152 A CA 1.489 53.486 52.037 -0.066 0.000 0.623 152 A CB -0.463 18.485 19.000 -0.087 0.000 0.818 152 A HN 0.392 nan 8.150 nan 0.000 0.443 153 Q N -0.844 118.929 119.800 -0.044 0.000 2.061 153 Q HA -0.245 4.095 4.340 0.000 0.000 0.204 153 Q C 2.180 178.165 176.000 -0.024 0.000 0.984 153 Q CA 1.805 57.589 55.803 -0.033 0.000 0.846 153 Q CB -0.222 28.496 28.738 -0.032 0.000 0.902 153 Q HN 0.868 nan 8.270 nan 0.000 0.421 154 E N 0.748 120.933 120.200 -0.025 0.000 2.051 154 E HA -0.193 4.157 4.350 0.000 0.000 0.192 154 E C 2.005 178.598 176.600 -0.012 0.000 0.991 154 E CA 0.851 57.240 56.400 -0.018 0.000 0.799 154 E CB -0.038 29.649 29.700 -0.022 0.000 0.748 154 E HN 0.294 nan 8.360 nan 0.000 0.449 155 L N 0.468 121.682 121.223 -0.016 0.000 2.083 155 L HA -0.185 4.155 4.340 0.000 0.000 0.209 155 L C 2.568 179.446 176.870 0.014 0.000 1.083 155 L CA 0.819 55.657 54.840 -0.003 0.000 0.752 155 L CB -0.340 41.711 42.059 -0.014 0.000 0.899 155 L HN 0.267 nan 8.230 nan 0.000 0.433 156 L N -0.827 120.401 121.223 0.009 0.000 2.095 156 L HA -0.136 4.204 4.340 0.000 0.000 0.204 156 L C 2.416 179.300 176.870 0.023 0.000 1.080 156 L CA 0.839 55.695 54.840 0.026 0.000 0.759 156 L CB -0.271 41.791 42.059 0.006 0.000 0.914 156 L HN 0.217 nan 8.230 nan 0.000 0.439 157 L N -0.685 120.542 121.223 0.006 0.000 2.131 157 L HA -0.128 4.213 4.340 0.000 0.000 0.206 157 L C 2.134 179.007 176.870 0.005 0.000 1.087 157 L CA 0.998 55.840 54.840 0.003 0.000 0.767 157 L CB -0.205 41.851 42.059 -0.006 0.000 0.917 157 L HN 0.263 nan 8.230 nan 0.000 0.441 158 L N -1.627 119.598 121.223 0.004 0.000 2.554 158 L HA 0.112 4.452 4.340 0.000 0.000 0.225 158 L C 1.227 178.101 176.870 0.007 0.000 1.104 158 L CA -0.124 54.718 54.840 0.003 0.000 0.866 158 L CB 0.170 42.228 42.059 -0.001 0.000 1.047 158 L HN 0.194 nan 8.230 nan 0.000 0.468 159 S N 1.159 116.869 115.700 0.015 0.000 3.447 159 S HA -0.087 4.383 4.470 0.000 0.000 0.371 159 S C -1.854 172.754 174.600 0.013 0.000 0.951 159 S CA -0.421 57.791 58.200 0.021 0.000 1.269 159 S CB -0.846 62.366 63.200 0.021 0.000 0.919 159 S HN 0.254 nan 8.310 nan 0.000 0.516 160 P HA 0.242 nan 4.420 nan 0.000 0.276 160 P C -0.348 176.963 177.300 0.020 0.000 1.252 160 P CA -0.668 62.438 63.100 0.011 0.000 0.802 160 P CB 0.544 32.248 31.700 0.007 0.000 1.035 161 R N 2.080 122.589 120.500 0.016 0.000 2.196 161 R HA 0.351 4.691 4.340 0.000 0.000 0.340 161 R C -0.455 175.868 176.300 0.039 0.000 1.043 161 R CA -0.485 55.629 56.100 0.023 0.000 0.883 161 R CB -0.382 29.921 30.300 0.005 0.000 1.078 161 R HN 0.478 nan 8.270 nan 0.000 0.462 162 L N 4.272 125.541 121.223 0.078 0.000 2.290 162 L HA 0.209 4.549 4.340 0.000 0.000 0.284 162 L C 0.714 177.661 176.870 0.128 0.000 1.078 162 L CA -0.401 54.496 54.840 0.095 0.000 0.815 162 L CB 1.570 43.695 42.059 0.109 0.000 1.162 162 L HN 0.783 nan 8.230 nan 0.000 0.435 163 S N 2.220 117.969 115.700 0.082 0.000 2.608 163 S HA 0.282 4.752 4.470 0.000 0.000 0.261 163 S C 1.164 175.840 174.600 0.128 0.000 1.314 163 S CA -0.124 58.122 58.200 0.077 0.000 0.992 163 S CB 1.491 64.715 63.200 0.040 0.000 0.935 163 S HN 0.688 nan 8.310 nan 0.000 0.564 164 A N 0.784 123.674 122.820 0.116 0.000 1.933 164 A HA -0.039 4.281 4.320 0.000 0.000 0.218 164 A C 1.998 179.627 177.584 0.075 0.000 1.175 164 A CA 1.668 53.794 52.037 0.149 0.000 0.628 164 A CB -1.127 17.933 19.000 0.101 0.000 0.814 164 A HN 0.869 nan 8.150 nan 0.000 0.444 165 E N -0.235 119.990 120.200 0.042 0.000 2.072 165 E HA -0.157 4.193 4.350 0.000 0.000 0.191 165 E C 1.914 178.512 176.600 -0.003 0.000 0.985 165 E CA 1.421 57.830 56.400 0.015 0.000 0.801 165 E CB -0.262 29.445 29.700 0.012 0.000 0.750 165 E HN 0.819 nan 8.360 nan 0.000 0.452 166 E N 0.088 120.290 120.200 0.002 0.000 2.106 166 E HA -0.118 4.232 4.350 0.000 0.000 0.192 166 E C 1.906 178.472 176.600 -0.057 0.000 0.984 166 E CA 0.871 57.260 56.400 -0.019 0.000 0.806 166 E CB -0.076 29.620 29.700 -0.006 0.000 0.750 166 E HN 0.244 nan 8.360 nan 0.000 0.458 167 A N 0.919 123.703 122.820 -0.061 0.000 1.933 167 A HA -0.160 4.160 4.320 0.000 0.000 0.218 167 A C 2.101 179.563 177.584 -0.204 0.000 1.175 167 A CA 1.201 53.117 52.037 -0.201 0.000 0.628 167 A CB -0.571 18.248 19.000 -0.302 0.000 0.814 167 A HN 0.392 nan 8.150 nan 0.000 0.444 168 L N -0.301 120.853 121.223 -0.116 0.000 2.056 168 L HA -0.008 4.332 4.340 0.000 0.000 0.207 168 L C 2.630 179.442 176.870 -0.096 0.000 1.078 168 L CA 2.142 56.921 54.840 -0.103 0.000 0.749 168 L CB -0.790 41.242 42.059 -0.045 0.000 0.901 168 L HN 0.318 nan 8.230 nan 0.000 0.433 169 A N -0.591 122.184 122.820 -0.074 0.000 1.933 169 A HA -0.135 4.185 4.320 0.000 0.000 0.218 169 A C 2.203 179.738 177.584 -0.082 0.000 1.175 169 A CA 1.950 53.949 52.037 -0.062 0.000 0.628 169 A CB -0.809 18.164 19.000 -0.046 0.000 0.814 169 A HN 0.515 nan 8.150 nan 0.000 0.444 170 L N -2.106 119.051 121.223 -0.110 0.000 2.341 170 L HA 0.174 4.514 4.340 0.000 0.000 0.214 170 L C 1.843 178.618 176.870 -0.158 0.000 1.115 170 L CA 0.725 55.490 54.840 -0.125 0.000 0.820 170 L CB -0.240 41.737 42.059 -0.137 0.000 0.944 170 L HN 0.598 nan 8.230 nan 0.000 0.452 171 G N -0.587 108.091 108.800 -0.203 0.000 2.184 171 G HA2 -0.240 3.720 3.960 0.000 0.000 0.206 171 G HA3 -0.240 3.720 3.960 0.000 0.000 0.206 171 G C 0.825 175.498 174.900 -0.379 0.000 0.995 171 G CA 0.112 45.055 45.100 -0.263 0.000 0.651 171 G HN 0.204 nan 8.290 nan 0.000 0.511 172 L N 0.081 121.067 121.223 -0.396 0.000 2.187 172 L HA 0.145 4.485 4.340 0.000 0.000 0.213 172 L C 1.569 178.105 176.870 -0.556 0.000 1.100 172 L CA 1.808 56.332 54.840 -0.527 0.000 0.765 172 L CB -0.398 41.212 42.059 -0.748 0.000 0.904 172 L HN 0.572 nan 8.230 nan 0.000 0.437 173 V N -6.038 113.589 119.914 -0.478 0.000 3.078 173 V HA 0.297 4.417 4.120 0.000 0.000 0.311 173 V C 0.183 176.056 176.094 -0.369 0.000 1.138 173 V CA -0.823 61.263 62.300 -0.356 0.000 1.007 173 V CB 1.652 33.383 31.823 -0.154 0.000 1.045 173 V HN 0.056 nan 8.190 nan 0.000 0.432 174 H N 0.908 119.942 119.070 -0.058 0.000 2.595 174 H HA 0.489 5.045 4.556 0.000 0.000 0.265 174 H C 0.836 176.150 175.328 -0.023 0.000 0.953 174 H CA 0.714 56.738 56.048 -0.041 0.000 1.197 174 H CB 0.530 30.273 29.762 -0.032 0.000 1.438 174 H HN 0.716 nan 8.280 nan 0.000 0.531 175 R N 0.305 120.855 120.500 0.084 0.000 2.629 175 R HA 0.464 4.804 4.340 0.000 0.000 0.266 175 R C -2.232 174.094 176.300 0.043 0.000 1.051 175 R CA -0.632 55.502 56.100 0.056 0.000 0.895 175 R CB 1.613 31.951 30.300 0.062 0.000 1.246 175 R HN -0.067 nan 8.270 nan 0.000 0.459 176 V N 4.271 124.206 119.914 0.035 0.000 2.555 176 V HA 0.667 4.787 4.120 0.000 0.000 0.302 176 V C -0.396 175.718 176.094 0.032 0.000 1.038 176 V CA -0.491 61.831 62.300 0.036 0.000 0.887 176 V CB 1.660 33.502 31.823 0.031 0.000 0.991 176 V HN 0.627 nan 8.190 nan 0.000 0.434 177 V N 2.756 122.689 119.914 0.033 0.000 3.114 177 V HA 0.745 4.865 4.120 0.000 0.000 0.308 177 V C -2.990 173.119 176.094 0.025 0.000 1.168 177 V CA -2.994 59.322 62.300 0.028 0.000 1.015 177 V CB 2.087 33.928 31.823 0.030 0.000 1.050 177 V HN 0.627 nan 8.190 nan 0.000 0.433 178 P HA 0.174 nan 4.420 nan 0.000 0.265 178 P C 0.870 178.182 177.300 0.020 0.000 1.187 178 P CA 0.957 64.068 63.100 0.018 0.000 0.766 178 P CB 0.840 32.550 31.700 0.016 0.000 0.820 179 A N 4.529 127.359 122.820 0.017 0.000 1.948 179 A HA -0.231 4.089 4.320 0.000 0.000 0.220 179 A C 1.802 179.397 177.584 0.019 0.000 1.177 179 A CA 1.769 53.816 52.037 0.018 0.000 0.636 179 A CB -0.946 18.062 19.000 0.013 0.000 0.815 179 A HN 0.684 nan 8.150 nan 0.000 0.449 180 E N -0.682 119.528 120.200 0.016 0.000 2.347 180 E HA -0.129 4.221 4.350 0.000 0.000 0.196 180 E C 0.644 177.255 176.600 0.019 0.000 1.008 180 E CA 0.914 57.323 56.400 0.016 0.000 0.852 180 E CB -0.129 29.579 29.700 0.013 0.000 0.783 180 E HN 0.426 nan 8.360 nan 0.000 0.505 181 K N 0.402 120.815 120.400 0.021 0.000 2.374 181 K HA 0.164 4.484 4.320 0.000 0.000 0.202 181 K C 1.700 178.316 176.600 0.027 0.000 1.040 181 K CA -0.240 56.060 56.287 0.022 0.000 1.085 181 K CB 0.185 32.697 32.500 0.021 0.000 0.873 181 K HN 0.081 nan 8.250 nan 0.000 0.539 182 L N 1.177 122.418 121.223 0.030 0.000 1.956 182 L HA -0.160 4.180 4.340 0.000 0.000 0.216 182 L C 1.919 178.813 176.870 0.041 0.000 1.073 182 L CA 1.899 56.761 54.840 0.037 0.000 0.762 182 L CB -0.424 41.660 42.059 0.041 0.000 0.889 182 L HN 0.050 nan 8.230 nan 0.000 0.433 183 M N -0.592 119.033 119.600 0.041 0.000 2.149 183 M HA -0.226 4.254 4.480 0.000 0.000 0.261 183 M C 2.255 178.577 176.300 0.037 0.000 1.064 183 M CA 1.815 57.141 55.300 0.043 0.000 1.102 183 M CB -1.389 31.235 32.600 0.040 0.000 1.369 183 M HN 0.519 nan 8.290 nan 0.000 0.408 184 E N 0.306 120.524 120.200 0.031 0.000 2.058 184 E HA -0.214 4.136 4.350 0.000 0.000 0.194 184 E C 1.775 178.393 176.600 0.029 0.000 0.997 184 E CA 1.287 57.703 56.400 0.028 0.000 0.801 184 E CB 0.214 29.928 29.700 0.024 0.000 0.746 184 E HN 0.374 nan 8.360 nan 0.000 0.450 185 E N 0.246 120.464 120.200 0.030 0.000 2.072 185 E HA -0.140 4.210 4.350 0.000 0.000 0.191 185 E C 1.969 178.588 176.600 0.033 0.000 0.985 185 E CA 0.991 57.409 56.400 0.030 0.000 0.801 185 E CB -0.357 29.362 29.700 0.030 0.000 0.750 185 E HN 0.383 nan 8.360 nan 0.000 0.452 186 A N 1.402 124.245 122.820 0.038 0.000 1.877 186 A HA -0.154 4.166 4.320 0.000 0.000 0.216 186 A C 2.263 179.870 177.584 0.039 0.000 1.186 186 A CA 1.313 53.376 52.037 0.043 0.000 0.620 186 A CB -0.646 18.387 19.000 0.055 0.000 0.822 186 A HN 0.238 nan 8.150 nan 0.000 0.443 187 L N -0.148 121.099 121.223 0.039 0.000 2.046 187 L HA -0.096 4.244 4.340 0.000 0.000 0.208 187 L C 2.612 179.502 176.870 0.034 0.000 1.077 187 L CA 2.514 57.376 54.840 0.037 0.000 0.747 187 L CB -0.762 41.318 42.059 0.035 0.000 0.896 187 L HN 0.366 nan 8.230 nan 0.000 0.432 188 S N -0.980 114.739 115.700 0.031 0.000 2.370 188 S HA -0.194 4.276 4.470 0.000 0.000 0.226 188 S C 2.028 176.646 174.600 0.030 0.000 1.033 188 S CA 1.641 59.859 58.200 0.030 0.000 1.011 188 S CB -0.529 62.688 63.200 0.028 0.000 0.852 188 S HN 0.453 nan 8.310 nan 0.000 0.457 189 L N 1.801 123.040 121.223 0.026 0.000 2.056 189 L HA 0.170 4.511 4.340 0.000 0.000 0.207 189 L C 2.472 179.351 176.870 0.016 0.000 1.078 189 L CA 2.115 56.965 54.840 0.017 0.000 0.749 189 L CB -1.271 40.793 42.059 0.008 0.000 0.901 189 L HN 0.311 nan 8.230 nan 0.000 0.433 190 A N -0.508 122.324 122.820 0.021 0.000 1.902 190 A HA -0.227 4.093 4.320 0.000 0.000 0.217 190 A C 2.337 179.944 177.584 0.038 0.000 1.181 190 A CA 1.968 54.019 52.037 0.024 0.000 0.623 190 A CB -0.526 18.493 19.000 0.033 0.000 0.818 190 A HN 0.522 nan 8.150 nan 0.000 0.443 191 K N -0.639 119.787 120.400 0.042 0.000 2.097 191 K HA -0.159 4.161 4.320 0.000 0.000 0.205 191 K C 2.110 178.749 176.600 0.065 0.000 1.050 191 K CA 1.373 57.691 56.287 0.051 0.000 0.938 191 K CB -0.104 32.422 32.500 0.044 0.000 0.718 191 K HN 0.727 nan 8.250 nan 0.000 0.442 192 E N 1.254 121.490 120.200 0.061 0.000 2.072 192 E HA -0.173 4.177 4.350 0.000 0.000 0.191 192 E C 1.946 178.615 176.600 0.115 0.000 0.985 192 E CA 0.823 57.270 56.400 0.079 0.000 0.801 192 E CB 0.034 29.771 29.700 0.062 0.000 0.750 192 E HN 0.215 nan 8.360 nan 0.000 0.452 193 L N 0.416 121.691 121.223 0.086 0.000 2.141 193 L HA -0.090 4.250 4.340 0.000 0.000 0.209 193 L C 2.539 179.533 176.870 0.206 0.000 1.094 193 L CA 0.845 55.752 54.840 0.112 0.000 0.763 193 L CB -0.324 41.699 42.059 -0.059 0.000 0.908 193 L HN 0.198 nan 8.230 nan 0.000 0.437 194 A N -1.081 121.819 122.820 0.134 0.000 2.172 194 A HA -0.135 4.185 4.320 0.000 0.000 0.216 194 A C 2.017 179.687 177.584 0.143 0.000 1.154 194 A CA 1.022 53.137 52.037 0.129 0.000 0.701 194 A CB -0.139 18.913 19.000 0.087 0.000 0.789 194 A HN 0.382 nan 8.150 nan 0.000 0.465 195 Q N -0.562 119.337 119.800 0.165 0.000 2.282 195 Q HA 0.150 4.491 4.340 0.000 0.000 0.206 195 Q C 1.005 177.158 176.000 0.255 0.000 0.878 195 Q CA 0.579 56.484 55.803 0.171 0.000 0.944 195 Q CB 0.330 29.149 28.738 0.136 0.000 1.100 195 Q HN 0.552 nan 8.270 nan 0.000 0.509 196 G N 2.356 111.322 108.800 0.275 0.000 2.543 196 G HA2 0.283 4.243 3.960 0.000 0.000 0.290 196 G HA3 0.283 4.243 3.960 0.000 0.000 0.290 196 G C -2.366 172.406 174.900 -0.213 0.000 1.310 196 G CA -1.115 44.101 45.100 0.193 0.000 1.025 196 G HN -0.079 nan 8.290 nan 0.000 0.502 197 P HA 0.111 nan 4.420 nan 0.000 0.256 197 P C 0.915 177.719 177.300 -0.827 0.000 1.688 197 P CA 0.024 62.521 63.100 -1.005 0.000 1.162 197 P CB 0.205 31.055 31.700 -1.416 0.000 1.870 198 T N 2.402 116.734 114.554 -0.369 0.000 2.685 198 T HA -0.190 4.160 4.350 0.000 0.000 0.268 198 T C 1.817 176.461 174.700 -0.093 0.000 1.034 198 T CA 1.294 63.333 62.100 -0.102 0.000 1.149 198 T CB -0.184 68.698 68.868 0.024 0.000 0.860 198 T HN 0.305 nan 8.240 nan 0.000 0.449 199 R N 1.151 121.569 120.500 -0.138 0.000 2.092 199 R HA 0.204 4.544 4.340 0.000 0.000 0.231 199 R C 2.734 178.967 176.300 -0.111 0.000 1.119 199 R CA 1.227 57.274 56.100 -0.088 0.000 0.970 199 R CB -1.216 29.038 30.300 -0.077 0.000 0.864 199 R HN 0.494 nan 8.270 nan 0.000 0.440 200 A N 0.130 122.810 122.820 -0.233 0.000 1.898 200 A HA -0.133 4.187 4.320 0.000 0.000 0.216 200 A C 2.063 179.605 177.584 -0.069 0.000 1.181 200 A CA 0.981 52.893 52.037 -0.210 0.000 0.620 200 A CB -0.708 18.079 19.000 -0.356 0.000 0.819 200 A HN 0.372 nan 8.150 nan 0.000 0.442 201 Y N -0.294 119.961 120.300 -0.074 0.000 2.145 201 Y HA -0.180 4.370 4.550 0.000 0.000 0.286 201 Y C 3.022 178.913 175.900 -0.016 0.000 1.145 201 Y CA 0.489 58.565 58.100 -0.040 0.000 1.148 201 Y CB -0.267 38.173 38.460 -0.033 0.000 0.981 201 Y HN 0.379 nan 8.280 nan 0.000 0.507 202 A N 0.492 123.401 122.820 0.149 0.000 1.883 202 A HA -0.181 4.139 4.320 0.000 0.000 0.217 202 A C 2.154 179.775 177.584 0.061 0.000 1.186 202 A CA 1.620 53.711 52.037 0.089 0.000 0.624 202 A CB -1.074 17.959 19.000 0.056 0.000 0.822 202 A HN 0.476 nan 8.150 nan 0.000 0.444 203 L N -0.981 120.262 121.223 0.034 0.000 2.156 203 L HA -0.103 4.237 4.340 0.000 0.000 0.208 203 L C 2.661 179.549 176.870 0.030 0.000 1.095 203 L CA 1.460 56.312 54.840 0.019 0.000 0.770 203 L CB -0.814 41.239 42.059 -0.011 0.000 0.914 203 L HN 0.326 nan 8.230 nan 0.000 0.439 204 T N -0.292 114.289 114.554 0.044 0.000 2.777 204 T HA -0.151 4.199 4.350 0.000 0.000 0.266 204 T C 1.926 176.666 174.700 0.066 0.000 1.040 204 T CA 1.156 63.286 62.100 0.050 0.000 1.141 204 T CB -0.028 68.882 68.868 0.071 0.000 0.868 204 T HN 0.269 nan 8.240 nan 0.000 0.444 205 K N 0.983 121.434 120.400 0.085 0.000 2.097 205 K HA -0.098 4.222 4.320 0.000 0.000 0.206 205 K C 2.363 179.027 176.600 0.106 0.000 1.049 205 K CA 1.120 57.468 56.287 0.103 0.000 0.933 205 K CB -0.101 32.464 32.500 0.109 0.000 0.717 205 K HN 0.242 nan 8.250 nan 0.000 0.442 206 K N 1.348 121.797 120.400 0.081 0.000 2.057 206 K HA -0.128 4.192 4.320 0.000 0.000 0.207 206 K C 2.040 178.685 176.600 0.075 0.000 1.049 206 K CA 1.073 57.405 56.287 0.074 0.000 0.931 206 K CB -0.043 32.486 32.500 0.049 0.000 0.714 206 K HN 0.045 nan 8.250 nan 0.000 0.440 207 L N 0.893 122.149 121.223 0.055 0.000 2.046 207 L HA -0.200 4.141 4.340 0.000 0.000 0.208 207 L C 2.409 179.310 176.870 0.051 0.000 1.077 207 L CA 1.060 55.923 54.840 0.039 0.000 0.747 207 L CB -0.357 41.711 42.059 0.015 0.000 0.896 207 L HN 0.239 nan 8.230 nan 0.000 0.432 208 L N -0.951 120.315 121.223 0.072 0.000 2.056 208 L HA -0.229 4.111 4.340 0.000 0.000 0.207 208 L C 2.513 179.491 176.870 0.180 0.000 1.078 208 L CA 0.697 55.593 54.840 0.093 0.000 0.749 208 L CB -0.407 41.716 42.059 0.106 0.000 0.901 208 L HN 0.237 nan 8.230 nan 0.000 0.433 209 L N -0.086 121.268 121.223 0.220 0.000 2.131 209 L HA -0.184 4.156 4.340 0.000 0.000 0.210 209 L C 2.038 179.109 176.870 0.335 0.000 1.092 209 L CA 1.829 56.868 54.840 0.333 0.000 0.759 209 L CB -0.300 41.923 42.059 0.273 0.000 0.903 209 L HN 0.225 nan 8.230 nan 0.000 0.435 210 E N -2.470 117.853 120.200 0.206 0.000 2.481 210 E HA -0.037 4.313 4.350 0.000 0.000 0.198 210 E C 1.792 178.463 176.600 0.119 0.000 1.027 210 E CA 0.506 57.008 56.400 0.169 0.000 0.900 210 E CB 0.211 29.975 29.700 0.107 0.000 0.993 210 E HN 0.356 nan 8.360 nan 0.000 0.482 211 T N -0.172 114.423 114.554 0.068 0.000 2.708 211 T HA -0.202 4.148 4.350 0.000 0.000 0.266 211 T C 1.415 176.052 174.700 -0.105 0.000 1.037 211 T CA 1.470 63.527 62.100 -0.072 0.000 1.146 211 T CB -0.215 68.519 68.868 -0.223 0.000 0.865 211 T HN 0.244 nan 8.240 nan 0.000 0.435 212 Y N 1.888 122.188 120.300 0.001 0.000 2.256 212 Y HA -0.072 4.478 4.550 0.000 0.000 0.288 212 Y C 2.572 178.470 175.900 -0.003 0.000 1.155 212 Y CA 1.518 59.604 58.100 -0.023 0.000 1.203 212 Y CB -0.293 38.120 38.460 -0.078 0.000 0.980 212 Y HN 0.366 nan 8.280 nan 0.000 0.530 213 R N 0.163 120.763 120.500 0.166 0.000 2.275 213 R HA 0.126 4.466 4.340 0.000 0.000 0.199 213 R C -0.027 176.314 176.300 0.068 0.000 0.989 213 R CA 0.241 56.409 56.100 0.113 0.000 1.016 213 R CB -0.400 29.976 30.300 0.126 0.000 0.918 213 R HN 0.220 nan 8.270 nan 0.000 0.473 214 L N 2.334 123.586 121.223 0.047 0.000 2.357 214 L HA 0.268 4.608 4.340 0.000 0.000 0.273 214 L C 0.471 177.346 176.870 0.007 0.000 1.080 214 L CA -0.944 53.910 54.840 0.023 0.000 0.803 214 L CB 1.657 43.724 42.059 0.013 0.000 1.174 214 L HN 0.177 nan 8.230 nan 0.000 0.443 215 S N 1.245 116.949 115.700 0.006 0.000 2.614 215 S HA 0.122 4.592 4.470 0.000 0.000 0.265 215 S C 0.810 175.404 174.600 -0.010 0.000 1.303 215 S CA -0.701 57.499 58.200 -0.001 0.000 1.000 215 S CB 1.149 64.351 63.200 0.002 0.000 0.935 215 S HN 0.577 nan 8.310 nan 0.000 0.551 216 L N 1.751 122.965 121.223 -0.014 0.000 2.042 216 L HA -0.058 4.282 4.340 0.000 0.000 0.210 216 L C 2.407 179.268 176.870 -0.016 0.000 1.076 216 L CA 2.363 57.191 54.840 -0.020 0.000 0.749 216 L CB -1.771 40.276 42.059 -0.019 0.000 0.893 216 L HN 0.953 nan 8.230 nan 0.000 0.432 217 T N -0.444 114.104 114.554 -0.010 0.000 2.684 217 T HA -0.210 4.140 4.350 0.000 0.000 0.267 217 T C 1.711 176.407 174.700 -0.007 0.000 1.036 217 T CA 1.900 63.995 62.100 -0.008 0.000 1.148 217 T CB -0.262 68.603 68.868 -0.005 0.000 0.863 217 T HN 0.498 nan 8.240 nan 0.000 0.436 218 E N 0.858 121.056 120.200 -0.004 0.000 2.077 218 E HA -0.037 4.313 4.350 0.000 0.000 0.193 218 E C 2.568 179.165 176.600 -0.005 0.000 0.989 218 E CA 0.913 57.312 56.400 -0.001 0.000 0.800 218 E CB -0.216 29.486 29.700 0.005 0.000 0.746 218 E HN 0.479 nan 8.360 nan 0.000 0.452 219 A N 1.194 124.008 122.820 -0.011 0.000 1.877 219 A HA -0.164 4.156 4.320 0.000 0.000 0.216 219 A C 2.192 179.765 177.584 -0.019 0.000 1.186 219 A CA 1.065 53.091 52.037 -0.018 0.000 0.620 219 A CB -0.666 18.315 19.000 -0.032 0.000 0.822 219 A HN 0.133 nan 8.150 nan 0.000 0.443 220 L N -0.805 120.407 121.223 -0.019 0.000 2.083 220 L HA -0.213 4.127 4.340 0.000 0.000 0.209 220 L C 3.087 179.947 176.870 -0.016 0.000 1.083 220 L CA 1.073 55.902 54.840 -0.019 0.000 0.752 220 L CB -0.550 41.499 42.059 -0.017 0.000 0.899 220 L HN 0.456 nan 8.230 nan 0.000 0.433 221 A N -0.174 122.639 122.820 -0.012 0.000 1.898 221 A HA -0.204 4.116 4.320 0.000 0.000 0.216 221 A C 2.191 179.769 177.584 -0.010 0.000 1.181 221 A CA 1.492 53.523 52.037 -0.010 0.000 0.620 221 A CB -0.591 18.406 19.000 -0.006 0.000 0.819 221 A HN 0.313 nan 8.150 nan 0.000 0.442 222 L N 0.115 121.334 121.223 -0.008 0.000 2.093 222 L HA -0.102 4.238 4.340 0.000 0.000 0.208 222 L C 2.145 179.008 176.870 -0.013 0.000 1.085 222 L CA 2.196 57.032 54.840 -0.006 0.000 0.755 222 L CB -0.642 41.417 42.059 0.000 0.000 0.904 222 L HN 0.511 nan 8.230 nan 0.000 0.435 223 E N -0.494 119.696 120.200 -0.017 0.000 2.085 223 E HA -0.241 4.109 4.350 0.000 0.000 0.194 223 E C 2.176 178.759 176.600 -0.029 0.000 0.994 223 E CA 1.183 57.568 56.400 -0.025 0.000 0.801 223 E CB -0.300 29.383 29.700 -0.028 0.000 0.743 223 E HN 0.650 nan 8.360 nan 0.000 0.453 224 A N 0.883 123.688 122.820 -0.025 0.000 1.877 224 A HA -0.165 4.155 4.320 0.000 0.000 0.216 224 A C 2.515 180.082 177.584 -0.027 0.000 1.186 224 A CA 1.347 53.368 52.037 -0.027 0.000 0.620 224 A CB -0.742 18.245 19.000 -0.020 0.000 0.822 224 A HN 0.121 nan 8.150 nan 0.000 0.443 225 V N 0.218 120.120 119.914 -0.020 0.000 2.261 225 V HA -0.256 3.864 4.120 0.000 0.000 0.246 225 V C 2.567 178.647 176.094 -0.023 0.000 1.047 225 V CA 2.035 64.325 62.300 -0.018 0.000 1.015 225 V CB -0.768 31.049 31.823 -0.011 0.000 0.642 225 V HN 0.570 nan 8.190 nan 0.000 0.446 226 L N -0.573 120.636 121.223 -0.024 0.000 2.141 226 L HA -0.178 4.162 4.340 0.000 0.000 0.209 226 L C 2.571 179.412 176.870 -0.049 0.000 1.094 226 L CA 1.336 56.158 54.840 -0.029 0.000 0.763 226 L CB -0.557 41.490 42.059 -0.021 0.000 0.908 226 L HN 0.354 nan 8.230 nan 0.000 0.437 227 Q N 0.606 120.372 119.800 -0.057 0.000 2.119 227 Q HA -0.098 4.242 4.340 0.000 0.000 0.201 227 Q C 2.138 178.083 176.000 -0.093 0.000 0.972 227 Q CA 1.712 57.462 55.803 -0.088 0.000 0.847 227 Q CB -0.409 28.278 28.738 -0.084 0.000 0.903 227 Q HN 0.386 nan 8.270 nan 0.000 0.433 228 G N -0.102 108.661 108.800 -0.061 0.000 2.440 228 G HA2 -0.306 3.654 3.960 0.000 0.000 0.218 228 G HA3 -0.306 3.654 3.960 0.000 0.000 0.218 228 G C 1.272 176.144 174.900 -0.046 0.000 1.154 228 G CA 0.848 45.919 45.100 -0.049 0.000 0.767 228 G HN 0.419 nan 8.290 nan 0.000 0.552 229 Q N 0.061 119.835 119.800 -0.043 0.000 2.046 229 Q HA 0.070 4.410 4.340 0.000 0.000 0.200 229 Q C 3.060 179.031 176.000 -0.048 0.000 0.975 229 Q CA 1.216 56.998 55.803 -0.035 0.000 0.836 229 Q CB -0.271 28.450 28.738 -0.027 0.000 0.896 229 Q HN 0.456 nan 8.270 nan 0.000 0.428 230 A N 0.863 123.637 122.820 -0.076 0.000 1.908 230 A HA -0.132 4.188 4.320 0.000 0.000 0.218 230 A C 2.256 179.761 177.584 -0.132 0.000 1.181 230 A CA 1.647 53.620 52.037 -0.105 0.000 0.627 230 A CB -1.206 17.710 19.000 -0.140 0.000 0.818 230 A HN 0.498 nan 8.150 nan 0.000 0.445 231 G N -1.597 107.094 108.800 -0.182 0.000 2.498 231 G HA2 -0.128 3.832 3.960 0.000 0.000 0.219 231 G HA3 -0.128 3.832 3.960 0.000 0.000 0.219 231 G C 1.443 176.361 174.900 0.030 0.000 1.119 231 G CA 0.796 45.774 45.100 -0.204 0.000 0.766 231 G HN 0.488 nan 8.290 nan 0.000 0.552 232 Q N 0.504 120.312 119.800 0.013 0.000 2.354 232 Q HA 0.018 4.358 4.340 0.000 0.000 0.203 232 Q C 1.677 177.709 176.000 0.053 0.000 0.933 232 Q CA 0.631 56.458 55.803 0.039 0.000 0.901 232 Q CB -0.270 28.477 28.738 0.015 0.000 1.007 232 Q HN 0.579 nan 8.270 nan 0.000 0.495 233 T N -0.736 113.848 114.554 0.050 0.000 2.903 233 T HA -0.032 4.318 4.350 0.000 0.000 0.314 233 T C 1.222 175.973 174.700 0.085 0.000 1.078 233 T CA 0.001 62.132 62.100 0.052 0.000 1.114 233 T CB 0.771 69.656 68.868 0.029 0.000 0.987 233 T HN 0.321 nan 8.240 nan 0.000 0.548 234 Q N 0.478 120.319 119.800 0.068 0.000 2.311 234 Q HA -0.065 4.275 4.340 0.000 0.000 0.203 234 Q C 1.005 177.069 176.000 0.108 0.000 0.954 234 Q CA 0.966 56.812 55.803 0.071 0.000 0.885 234 Q CB -0.125 28.644 28.738 0.052 0.000 0.963 234 Q HN 0.676 nan 8.270 nan 0.000 0.471 235 D N 0.736 121.219 120.400 0.138 0.000 2.178 235 D HA -0.166 4.474 4.640 0.000 0.000 0.202 235 D C 1.641 178.115 176.300 0.291 0.000 0.974 235 D CA 1.287 55.441 54.000 0.257 0.000 0.841 235 D CB -0.134 40.736 40.800 0.117 0.000 0.953 235 D HN 0.465 nan 8.370 nan 0.000 0.478 236 H N 0.828 119.948 119.070 0.083 0.000 2.357 236 H HA -0.002 4.554 4.556 0.000 0.000 0.301 236 H C 1.876 177.255 175.328 0.085 0.000 1.082 236 H CA 1.896 57.984 56.048 0.067 0.000 1.342 236 H CB 0.025 29.792 29.762 0.008 0.000 1.389 236 H HN 0.156 nan 8.280 nan 0.000 0.511 237 E N -0.188 119.966 120.200 -0.076 0.000 2.051 237 E HA -0.249 4.101 4.350 0.000 0.000 0.192 237 E C 2.139 178.691 176.600 -0.080 0.000 0.991 237 E CA 1.410 57.729 56.400 -0.136 0.000 0.799 237 E CB -0.033 29.647 29.700 -0.034 0.000 0.748 237 E HN 0.520 nan 8.360 nan 0.000 0.449 238 E N 0.013 120.216 120.200 0.005 0.000 2.085 238 E HA -0.136 4.214 4.350 0.000 0.000 0.194 238 E C 1.884 178.477 176.600 -0.012 0.000 0.994 238 E CA 1.783 58.177 56.400 -0.011 0.000 0.801 238 E CB -0.792 28.904 29.700 -0.006 0.000 0.743 238 E HN 0.341 nan 8.360 nan 0.000 0.453 239 G N 0.166 109.041 108.800 0.125 0.000 2.446 239 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 239 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 239 G C 1.735 176.684 174.900 0.081 0.000 1.168 239 G CA 1.270 46.487 45.100 0.195 0.000 0.771 239 G HN 0.266 nan 8.290 nan 0.000 0.551 240 V N 1.325 121.208 119.914 -0.052 0.000 2.343 240 V HA -0.107 4.013 4.120 0.000 0.000 0.247 240 V C 3.481 179.607 176.094 0.054 0.000 1.051 240 V CA 2.681 64.956 62.300 -0.042 0.000 1.036 240 V CB -1.093 30.615 31.823 -0.192 0.000 0.654 240 V HN 0.563 nan 8.190 nan 0.000 0.451 241 R N 0.355 120.855 120.500 -0.000 0.000 2.073 241 R HA -0.072 4.268 4.340 0.000 0.000 0.234 241 R C 2.357 178.670 176.300 0.020 0.000 1.134 241 R CA 2.130 58.234 56.100 0.007 0.000 0.952 241 R CB -1.566 28.721 30.300 -0.023 0.000 0.850 241 R HN 0.625 nan 8.270 nan 0.000 0.433 242 A N -0.276 122.549 122.820 0.007 0.000 1.933 242 A HA 0.011 4.331 4.320 0.000 0.000 0.218 242 A C 2.234 179.842 177.584 0.039 0.000 1.175 242 A CA 1.503 53.532 52.037 -0.012 0.000 0.628 242 A CB -0.567 18.390 19.000 -0.071 0.000 0.814 242 A HN 0.701 nan 8.150 nan 0.000 0.444 243 F N 0.417 120.348 119.950 -0.031 0.000 2.146 243 F HA -0.101 4.426 4.527 0.000 0.000 0.298 243 F C 2.375 178.167 175.800 -0.014 0.000 1.096 243 F CA 1.727 59.721 58.000 -0.011 0.000 1.275 243 F CB -0.156 38.848 39.000 0.006 0.000 1.008 243 F HN 0.097 nan 8.300 nan 0.000 0.480 244 R N 0.365 120.945 120.500 0.133 0.000 2.066 244 R HA -0.124 4.216 4.340 0.000 0.000 0.232 244 R C 1.880 178.136 176.300 -0.074 0.000 1.131 244 R CA 1.804 57.921 56.100 0.030 0.000 0.955 244 R CB -0.533 29.819 30.300 0.087 0.000 0.851 244 R HN 0.375 nan 8.270 nan 0.000 0.432 245 E N 0.660 120.830 120.200 -0.051 0.000 2.516 245 E HA -0.034 4.316 4.350 0.000 0.000 0.199 245 E C 0.272 176.815 176.600 -0.094 0.000 1.069 245 E CA 0.574 56.937 56.400 -0.062 0.000 0.876 245 E CB 0.140 29.814 29.700 -0.043 0.000 0.843 245 E HN 0.327 nan 8.360 nan 0.000 0.530 246 K N 1.204 121.513 120.400 -0.151 0.000 3.148 246 K HA -0.263 4.057 4.320 0.000 0.000 0.267 246 K C -0.123 176.413 176.600 -0.106 0.000 0.996 246 K CA 1.867 58.051 56.287 -0.173 0.000 0.737 246 K CB -2.682 29.722 32.500 -0.161 0.000 1.308 246 K HN 0.558 nan 8.250 nan 0.000 0.470 247 R N -1.035 119.414 120.500 -0.084 0.000 2.837 247 R HA 0.784 5.124 4.340 0.000 0.000 0.271 247 R C -2.899 173.363 176.300 -0.064 0.000 0.993 247 R CA -1.642 54.419 56.100 -0.066 0.000 0.931 247 R CB 2.032 32.295 30.300 -0.062 0.000 1.206 247 R HN 0.102 nan 8.270 nan 0.000 0.474 248 P HA 0.139 nan 4.420 nan 0.000 0.271 248 P C -2.329 174.880 177.300 -0.151 0.000 1.216 248 P CA -0.961 62.093 63.100 -0.077 0.000 0.771 248 P CB 0.623 32.291 31.700 -0.054 0.000 0.864 249 P HA 0.217 nan 4.420 nan 0.000 0.274 249 P C -0.253 176.709 177.300 -0.563 0.000 1.231 249 P CA -0.164 62.627 63.100 -0.514 0.000 0.790 249 P CB 0.543 31.697 31.700 -0.909 0.000 0.951 250 R N 2.651 122.860 120.500 -0.485 0.000 2.396 250 R HA 0.419 4.759 4.340 0.000 0.000 0.292 250 R C -0.188 175.978 176.300 -0.224 0.000 1.240 250 R CA -0.647 55.287 56.100 -0.276 0.000 1.270 250 R CB -0.952 29.267 30.300 -0.134 0.000 1.108 250 R HN 0.443 nan 8.270 nan 0.000 0.573 251 F N 0.860 120.810 119.950 0.001 0.000 2.418 251 F HA 0.199 4.726 4.527 0.000 0.000 0.341 251 F C 1.343 177.141 175.800 -0.003 0.000 1.120 251 F CA -0.332 57.662 58.000 -0.010 0.000 1.232 251 F CB 1.687 40.668 39.000 -0.031 0.000 1.175 251 F HN 0.367 nan 8.300 nan 0.000 0.569 252 Q N 1.554 121.481 119.800 0.212 0.000 2.164 252 Q HA 0.197 4.537 4.340 0.000 0.000 0.226 252 Q C 1.166 177.214 176.000 0.081 0.000 0.813 252 Q CA 0.585 56.456 55.803 0.114 0.000 0.978 252 Q CB 1.276 30.061 28.738 0.079 0.000 1.149 252 Q HN 1.049 nan 8.270 nan 0.000 0.489 253 G N 2.531 111.369 108.800 0.064 0.000 2.149 253 G HA2 -0.299 3.661 3.960 0.000 0.000 0.235 253 G HA3 -0.299 3.661 3.960 0.000 0.000 0.235 253 G C 0.111 175.015 174.900 0.008 0.000 1.018 253 G CA 0.689 45.795 45.100 0.010 0.000 0.728 253 G HN 0.404 nan 8.290 nan 0.000 0.508 254 R N 0.000 120.512 120.500 0.021 0.000 2.786 254 R HA 0.000 4.340 4.340 0.000 0.000 0.208 254 R CA 0.000 56.112 56.100 0.020 0.000 0.921 254 R CB 0.000 30.316 30.300 0.026 0.000 0.687 254 R HN 0.000 nan 8.270 nan 0.000 0.535