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 1s6q_1_B DATA FIRST_RESID 1 DATA SEQUENCE PISPIETVPV KLKPGMDGPK VKQWPLTEEK IKALVEICTE MEKEGKISKI DATA SEQUENCE GPENPYNTPV FAIKKKDSTK WRKLVDFREL NKRTQDFWEV QLGIPHPAGL DATA SEQUENCE KKKKSVTVLD VGDAYFSVPL DEDFRKYTAF TIPSINNETP GIRYQYNVLP DATA SEQUENCE QGWKGSPAIF QSSMTKILEP FKKQNPDIVI YQYMDDLYVG SDLEIGQHRT DATA SEQUENCE KIEELRQHLL RWGLTTPDKK HQKEPPFLWM GYELHPDKWT VQPIVLPEKD DATA SEQUENCE SWTVNDIQKL VGKLNWASQI YPGIKVRQLS KLLRGTKALT EVIPLTEEAE DATA SEQUENCE LELAENREIL KEPVHGVYYD PSKDLIAEIQ KQGQGQWTYQ IYQEPFKNLK DATA SEQUENCE TGKYARMRGA HTNDVKQLTE AVQKITTESI VIWGKTPKFK LPIQKETWET DATA SEQUENCE WWTEYWQATW IPEWEFVNTP PLVKLWY 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.330 177.300 0.049 0.000 1.155 1 P CA 0.000 63.130 63.100 0.050 0.000 0.800 1 P CB 0.000 31.735 31.700 0.057 0.000 0.726 2 I N 0.691 121.295 120.570 0.056 0.000 2.460 2 I HA 0.519 4.689 4.170 -0.000 0.000 0.298 2 I C 0.125 176.279 176.117 0.061 0.000 0.989 2 I CA -0.574 60.758 61.300 0.053 0.000 1.173 2 I CB 1.885 39.916 38.000 0.052 0.000 1.338 2 I HN 0.455 nan 8.210 nan 0.000 0.456 3 S N 8.061 123.795 115.700 0.057 0.000 2.671 3 S HA 0.185 4.655 4.470 -0.000 0.000 0.331 3 S C -1.451 173.189 174.600 0.066 0.000 1.182 3 S CA -0.656 57.582 58.200 0.063 0.000 1.276 3 S CB -0.573 62.660 63.200 0.055 0.000 1.360 3 S HN 0.678 nan 8.310 nan 0.000 0.563 4 P HA 0.216 nan 4.420 nan 0.000 0.242 4 P C 0.147 177.490 177.300 0.071 0.000 1.197 4 P CA 0.327 63.473 63.100 0.077 0.000 0.765 4 P CB -0.078 31.680 31.700 0.096 0.000 0.936 5 I N -2.314 118.300 120.570 0.074 0.000 3.421 5 I HA 0.366 4.536 4.170 -0.000 0.000 0.319 5 I C -0.852 175.304 176.117 0.065 0.000 1.258 5 I CA -1.096 60.244 61.300 0.067 0.000 0.913 5 I CB 1.532 39.581 38.000 0.081 0.000 1.328 5 I HN -0.422 nan 8.210 nan 0.000 0.480 6 E N 2.561 122.797 120.200 0.061 0.000 2.402 6 E HA 0.262 4.612 4.350 -0.000 0.000 0.244 6 E C -0.501 176.141 176.600 0.070 0.000 0.945 6 E CA -0.290 56.146 56.400 0.060 0.000 0.774 6 E CB 1.669 31.397 29.700 0.047 0.000 1.296 6 E HN 0.763 nan 8.360 nan 0.000 0.414 7 T N -0.241 114.364 114.554 0.086 0.000 2.565 7 T HA -0.070 4.280 4.350 -0.000 0.000 0.381 7 T C 0.342 175.102 174.700 0.100 0.000 1.043 7 T CA -0.009 62.152 62.100 0.102 0.000 1.108 7 T CB 0.301 69.237 68.868 0.114 0.000 1.028 7 T HN 0.112 nan 8.240 nan 0.000 0.536 8 V N 4.098 124.087 119.914 0.124 0.000 2.483 8 V HA 0.429 4.549 4.120 -0.000 0.000 0.297 8 V C -2.249 173.949 176.094 0.173 0.000 1.027 8 V CA -1.837 60.548 62.300 0.141 0.000 0.855 8 V CB 1.532 33.454 31.823 0.166 0.000 0.995 8 V HN 0.865 nan 8.190 nan 0.000 0.424 9 P HA 0.139 nan 4.420 nan 0.000 0.263 9 P C -0.863 176.581 177.300 0.241 0.000 1.195 9 P CA 0.269 63.467 63.100 0.164 0.000 0.762 9 P CB 0.461 32.242 31.700 0.136 0.000 0.799 10 V N 4.731 124.687 119.914 0.069 0.000 2.407 10 V HA 0.387 4.507 4.120 -0.000 0.000 0.291 10 V C 0.065 176.092 176.094 -0.112 0.000 1.018 10 V CA -0.518 61.680 62.300 -0.169 0.000 0.842 10 V CB 1.683 32.876 31.823 -1.051 0.000 0.996 10 V HN 0.405 nan 8.190 nan 0.000 0.426 11 K N 4.790 125.237 120.400 0.079 0.000 2.413 11 K HA 0.578 4.898 4.320 -0.000 0.000 0.257 11 K C -0.844 175.799 176.600 0.072 0.000 0.946 11 K CA -0.750 55.601 56.287 0.105 0.000 0.823 11 K CB 1.659 34.254 32.500 0.157 0.000 1.109 11 K HN 0.445 nan 8.250 nan 0.000 0.427 12 L N 2.697 123.916 121.223 -0.007 0.000 2.473 12 L HA 0.040 4.380 4.340 -0.000 0.000 0.280 12 L C 0.831 177.666 176.870 -0.058 0.000 1.266 12 L CA 0.665 55.456 54.840 -0.083 0.000 0.824 12 L CB -0.071 41.863 42.059 -0.208 0.000 1.091 12 L HN 0.604 nan 8.230 nan 0.000 0.534 13 K N 1.509 121.794 120.400 -0.192 0.000 2.382 13 K HA 0.146 4.466 4.320 -0.000 0.000 0.275 13 K C -2.304 174.172 176.600 -0.206 0.000 1.009 13 K CA -1.258 54.795 56.287 -0.390 0.000 0.970 13 K CB 0.501 32.470 32.500 -0.885 0.000 0.934 13 K HN 0.259 nan 8.250 nan 0.000 0.479 14 P HA 0.000 nan 4.420 nan 0.000 0.267 14 P C 0.042 177.305 177.300 -0.062 0.000 1.200 14 P CA 0.843 63.923 63.100 -0.033 0.000 0.772 14 P CB 0.633 32.352 31.700 0.031 0.000 0.855 15 G N 0.483 109.265 108.800 -0.030 0.000 2.162 15 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.260 15 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.260 15 G C -0.039 174.836 174.900 -0.042 0.000 0.976 15 G CA -0.045 45.040 45.100 -0.026 0.000 0.655 15 G HN 0.470 nan 8.290 nan 0.000 0.533 16 M N 0.828 120.389 119.600 -0.065 0.000 2.364 16 M HA 0.679 5.159 4.480 -0.000 0.000 0.334 16 M C -0.663 175.602 176.300 -0.058 0.000 1.107 16 M CA -1.173 54.078 55.300 -0.082 0.000 0.988 16 M CB 1.833 34.343 32.600 -0.150 0.000 1.673 16 M HN 0.154 nan 8.290 nan 0.000 0.441 17 D N 1.695 122.079 120.400 -0.026 0.000 2.350 17 D HA 0.662 5.302 4.640 -0.000 0.000 0.238 17 D C 0.183 176.469 176.300 -0.022 0.000 0.989 17 D CA -0.135 53.890 54.000 0.041 0.000 0.921 17 D CB 1.600 42.482 40.800 0.137 0.000 1.297 17 D HN 0.718 nan 8.370 nan 0.000 0.490 18 G N 1.178 109.965 108.800 -0.022 0.000 2.855 18 G HA2 0.185 4.145 3.960 -0.000 0.000 0.248 18 G HA3 0.185 4.145 3.960 -0.000 0.000 0.248 18 G C -2.167 172.772 174.900 0.066 0.000 1.243 18 G CA -0.648 44.318 45.100 -0.223 0.000 0.881 18 G HN 0.492 nan 8.290 nan 0.000 0.598 19 P HA 0.329 nan 4.420 nan 0.000 0.288 19 P C -1.091 176.330 177.300 0.201 0.000 1.267 19 P CA -0.375 62.790 63.100 0.108 0.000 0.815 19 P CB 1.496 33.226 31.700 0.050 0.000 0.989 20 K N 1.925 122.393 120.400 0.113 0.000 3.029 20 K HA 0.336 4.655 4.320 -0.000 0.000 0.169 20 K C -0.633 175.965 176.600 -0.004 0.000 1.090 20 K CA -0.469 55.854 56.287 0.060 0.000 0.883 20 K CB 1.146 33.663 32.500 0.030 0.000 1.080 20 K HN 0.227 nan 8.250 nan 0.000 0.613 21 V N 1.067 120.972 119.914 -0.014 0.000 2.716 21 V HA 0.321 4.441 4.120 -0.000 0.000 0.304 21 V C 0.416 176.436 176.094 -0.122 0.000 1.053 21 V CA -0.958 61.301 62.300 -0.069 0.000 0.984 21 V CB 1.456 33.252 31.823 -0.045 0.000 1.021 21 V HN 0.285 nan 8.190 nan 0.000 0.467 22 K N 1.990 122.261 120.400 -0.216 0.000 2.185 22 K HA 0.310 4.629 4.320 -0.000 0.000 0.271 22 K C -0.219 176.193 176.600 -0.312 0.000 1.013 22 K CA -0.291 55.845 56.287 -0.252 0.000 0.943 22 K CB 1.131 33.458 32.500 -0.289 0.000 0.998 22 K HN 0.764 nan 8.250 nan 0.000 0.468 23 Q N 3.198 122.891 119.800 -0.179 0.000 2.288 23 Q HA 0.091 4.431 4.340 -0.000 0.000 0.258 23 Q C -0.718 175.264 176.000 -0.031 0.000 0.957 23 Q CA -0.080 55.681 55.803 -0.070 0.000 0.919 23 Q CB 0.477 29.195 28.738 -0.033 0.000 1.185 23 Q HN 0.370 nan 8.270 nan 0.000 0.408 24 W N 5.499 126.787 121.300 -0.020 0.000 2.158 24 W HA 0.190 4.850 4.660 -0.000 0.000 0.339 24 W C -1.845 174.679 176.519 0.008 0.000 1.294 24 W CA -1.419 55.957 57.345 0.052 0.000 1.231 24 W CB 0.480 30.062 29.460 0.203 0.000 1.143 24 W HN 0.595 nan 8.180 nan 0.000 0.571 25 P HA 0.226 nan 4.420 nan 0.000 0.271 25 P C -0.602 176.758 177.300 0.100 0.000 1.218 25 P CA 0.229 63.395 63.100 0.110 0.000 0.780 25 P CB 1.296 33.033 31.700 0.062 0.000 0.901 26 L N 0.912 122.152 121.223 0.028 0.000 2.286 26 L HA 0.435 4.775 4.340 -0.000 0.000 0.265 26 L C 0.880 177.710 176.870 -0.066 0.000 1.012 26 L CA -0.869 53.958 54.840 -0.023 0.000 0.818 26 L CB 1.706 43.740 42.059 -0.041 0.000 1.337 26 L HN 0.263 nan 8.230 nan 0.000 0.438 27 T N -0.450 114.041 114.554 -0.105 0.000 2.898 27 T HA -0.026 4.324 4.350 -0.000 0.000 0.301 27 T C 1.067 175.710 174.700 -0.096 0.000 1.049 27 T CA -0.164 61.875 62.100 -0.102 0.000 1.095 27 T CB 1.166 69.965 68.868 -0.114 0.000 0.976 27 T HN 0.690 nan 8.240 nan 0.000 0.539 28 E N 0.884 121.044 120.200 -0.066 0.000 2.160 28 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 28 E C 1.326 177.876 176.600 -0.082 0.000 0.991 28 E CA 1.384 57.748 56.400 -0.060 0.000 0.810 28 E CB 0.178 29.858 29.700 -0.033 0.000 0.742 28 E HN 0.573 nan 8.360 nan 0.000 0.466 29 E N 0.730 120.879 120.200 -0.086 0.000 2.028 29 E HA -0.129 4.220 4.350 -0.000 0.000 0.190 29 E C 2.001 178.410 176.600 -0.317 0.000 0.984 29 E CA 0.990 57.328 56.400 -0.104 0.000 0.800 29 E CB -0.072 29.638 29.700 0.017 0.000 0.758 29 E HN 0.095 nan 8.360 nan 0.000 0.448 30 K N 0.397 120.543 120.400 -0.423 0.000 2.074 30 K HA -0.180 4.140 4.320 -0.000 0.000 0.209 30 K C 2.195 178.545 176.600 -0.417 0.000 1.048 30 K CA 1.085 56.993 56.287 -0.631 0.000 0.926 30 K CB -0.555 31.696 32.500 -0.415 0.000 0.713 30 K HN 0.140 nan 8.250 nan 0.000 0.444 31 I N 2.043 122.469 120.570 -0.241 0.000 2.076 31 I HA -0.304 3.866 4.170 -0.000 0.000 0.237 31 I C 2.290 178.311 176.117 -0.159 0.000 1.059 31 I CA 1.582 62.788 61.300 -0.157 0.000 1.317 31 I CB -0.382 37.562 38.000 -0.093 0.000 1.037 31 I HN 0.095 nan 8.210 nan 0.000 0.398 32 K N 0.796 121.109 120.400 -0.144 0.000 2.144 32 K HA -0.285 4.035 4.320 -0.000 0.000 0.209 32 K C 2.141 178.666 176.600 -0.125 0.000 1.047 32 K CA 1.784 58.011 56.287 -0.100 0.000 0.927 32 K CB -0.787 31.674 32.500 -0.066 0.000 0.716 32 K HN 0.440 nan 8.250 nan 0.000 0.454 33 A N 2.104 124.759 122.820 -0.276 0.000 1.834 33 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 33 A C 2.359 179.843 177.584 -0.166 0.000 1.203 33 A CA 1.541 53.373 52.037 -0.343 0.000 0.621 33 A CB -0.939 17.478 19.000 -0.971 0.000 0.841 33 A HN 0.183 nan 8.150 nan 0.000 0.446 34 L N -0.266 120.850 121.223 -0.179 0.000 1.971 34 L HA -0.247 4.093 4.340 -0.000 0.000 0.215 34 L C 2.519 179.378 176.870 -0.019 0.000 1.072 34 L CA 1.739 56.537 54.840 -0.069 0.000 0.758 34 L CB -1.087 40.945 42.059 -0.044 0.000 0.889 34 L HN 0.290 nan 8.230 nan 0.000 0.433 35 V N -0.404 119.502 119.914 -0.014 0.000 2.313 35 V HA -0.316 3.804 4.120 -0.000 0.000 0.253 35 V C 2.613 178.718 176.094 0.018 0.000 1.070 35 V CA 1.976 64.291 62.300 0.025 0.000 1.057 35 V CB -0.680 31.148 31.823 0.008 0.000 0.653 35 V HN 0.465 nan 8.190 nan 0.000 0.450 36 E N 0.053 120.253 120.200 0.000 0.000 2.015 36 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 36 E C 2.211 178.816 176.600 0.008 0.000 0.991 36 E CA 1.391 57.799 56.400 0.013 0.000 0.802 36 E CB -0.486 29.230 29.700 0.026 0.000 0.759 36 E HN 0.581 nan 8.360 nan 0.000 0.447 37 I N 0.942 121.518 120.570 0.008 0.000 2.145 37 I HA -0.379 3.790 4.170 -0.000 0.000 0.244 37 I C 2.589 178.680 176.117 -0.043 0.000 1.075 37 I CA 1.274 62.578 61.300 0.006 0.000 1.332 37 I CB -0.459 37.550 38.000 0.017 0.000 1.033 37 I HN 0.110 nan 8.210 nan 0.000 0.410 38 C N 0.243 119.495 119.300 -0.079 0.000 2.422 38 C HA -0.126 4.334 4.460 -0.000 0.000 0.279 38 C C 2.963 177.826 174.990 -0.212 0.000 1.305 38 C CA 1.500 60.382 59.018 -0.228 0.000 1.757 38 C CB -1.223 26.332 27.740 -0.309 0.000 1.962 38 C HN 0.545 nan 8.230 nan 0.000 0.499 39 T N 0.303 114.820 114.554 -0.062 0.000 2.915 39 T HA -0.139 4.211 4.350 -0.000 0.000 0.269 39 T C 1.629 176.313 174.700 -0.026 0.000 1.071 39 T CA 1.210 63.304 62.100 -0.010 0.000 1.132 39 T CB -0.160 68.724 68.868 0.026 0.000 0.878 39 T HN 0.661 nan 8.240 nan 0.000 0.479 40 E N 0.769 120.950 120.200 -0.033 0.000 2.033 40 E HA 0.042 4.392 4.350 -0.000 0.000 0.189 40 E C 2.247 178.815 176.600 -0.052 0.000 0.979 40 E CA 0.722 57.109 56.400 -0.022 0.000 0.802 40 E CB -0.180 29.520 29.700 0.001 0.000 0.763 40 E HN 0.411 nan 8.360 nan 0.000 0.449 41 M N 0.711 120.256 119.600 -0.093 0.000 2.143 41 M HA -0.270 4.210 4.480 -0.000 0.000 0.258 41 M C 2.325 178.534 176.300 -0.152 0.000 1.071 41 M CA 1.610 56.820 55.300 -0.151 0.000 1.088 41 M CB -0.247 32.220 32.600 -0.221 0.000 1.360 41 M HN 0.106 nan 8.290 nan 0.000 0.404 42 E N 0.645 120.759 120.200 -0.143 0.000 2.072 42 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 42 E C 1.817 178.399 176.600 -0.031 0.000 0.985 42 E CA 1.272 57.626 56.400 -0.076 0.000 0.801 42 E CB 0.121 29.820 29.700 -0.002 0.000 0.750 42 E HN 0.426 nan 8.360 nan 0.000 0.452 43 K N 0.442 120.829 120.400 -0.022 0.000 2.001 43 K HA -0.151 4.168 4.320 -0.000 0.000 0.208 43 K C 2.202 178.796 176.600 -0.011 0.000 1.048 43 K CA 1.598 57.880 56.287 -0.007 0.000 0.932 43 K CB -0.188 32.312 32.500 -0.000 0.000 0.715 43 K HN 0.228 nan 8.250 nan 0.000 0.437 44 E N -0.375 119.812 120.200 -0.022 0.000 2.219 44 E HA -0.177 4.173 4.350 -0.000 0.000 0.198 44 E C 1.006 177.591 176.600 -0.025 0.000 0.998 44 E CA 0.926 57.315 56.400 -0.018 0.000 0.818 44 E CB -0.104 29.578 29.700 -0.029 0.000 0.741 44 E HN 0.607 nan 8.360 nan 0.000 0.477 45 G N 0.602 109.378 108.800 -0.041 0.000 2.144 45 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.218 45 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.218 45 G C 0.693 175.563 174.900 -0.051 0.000 0.988 45 G CA 0.474 45.557 45.100 -0.029 0.000 0.659 45 G HN 0.208 nan 8.290 nan 0.000 0.522 46 K N -0.310 120.019 120.400 -0.118 0.000 2.031 46 K HA 0.237 4.557 4.320 -0.000 0.000 0.205 46 K C 1.619 178.147 176.600 -0.119 0.000 1.049 46 K CA 1.481 57.666 56.287 -0.169 0.000 0.939 46 K CB 0.073 32.333 32.500 -0.401 0.000 0.717 46 K HN 0.784 nan 8.250 nan 0.000 0.438 47 I N -2.581 117.880 120.570 -0.181 0.000 2.910 47 I HA 0.427 4.597 4.170 -0.000 0.000 0.310 47 I C -0.660 175.433 176.117 -0.041 0.000 1.043 47 I CA -0.834 60.363 61.300 -0.171 0.000 1.053 47 I CB 2.308 40.108 38.000 -0.332 0.000 1.242 47 I HN -0.242 nan 8.210 nan 0.000 0.452 48 S N 1.730 117.450 115.700 0.034 0.000 2.599 48 S HA 0.476 4.946 4.470 -0.000 0.000 0.287 48 S C -0.762 173.902 174.600 0.106 0.000 1.105 48 S CA -0.894 57.350 58.200 0.074 0.000 0.899 48 S CB 1.972 65.187 63.200 0.025 0.000 1.100 48 S HN 0.519 nan 8.310 nan 0.000 0.482 49 K N 1.997 122.418 120.400 0.034 0.000 2.249 49 K HA 0.449 4.769 4.320 -0.000 0.000 0.280 49 K C -0.151 176.363 176.600 -0.143 0.000 1.033 49 K CA -0.149 56.050 56.287 -0.148 0.000 0.946 49 K CB 0.424 32.800 32.500 -0.206 0.000 1.005 49 K HN 0.527 nan 8.250 nan 0.000 0.469 50 I N -1.558 118.891 120.570 -0.201 0.000 2.982 50 I HA 0.597 4.767 4.170 -0.000 0.000 0.312 50 I C 0.491 176.511 176.117 -0.161 0.000 1.041 50 I CA -1.079 60.127 61.300 -0.158 0.000 1.053 50 I CB 1.583 39.491 38.000 -0.154 0.000 1.248 50 I HN 0.526 nan 8.210 nan 0.000 0.471 51 G N 1.005 109.727 108.800 -0.130 0.000 2.642 51 G HA2 0.553 4.513 3.960 -0.000 0.000 0.291 51 G HA3 0.553 4.513 3.960 -0.000 0.000 0.291 51 G C -2.300 172.524 174.900 -0.127 0.000 1.345 51 G CA -1.238 43.789 45.100 -0.121 0.000 1.043 51 G HN 0.510 nan 8.290 nan 0.000 0.528 52 P HA 0.060 nan 4.420 nan 0.000 0.236 52 P C 1.493 178.715 177.300 -0.129 0.000 1.177 52 P CA 0.524 63.551 63.100 -0.121 0.000 0.773 52 P CB 0.351 31.988 31.700 -0.105 0.000 0.878 53 E N -0.696 119.433 120.200 -0.117 0.000 2.472 53 E HA -0.118 4.232 4.350 -0.000 0.000 0.200 53 E C 0.224 176.732 176.600 -0.153 0.000 1.046 53 E CA 0.667 56.995 56.400 -0.121 0.000 0.871 53 E CB -0.696 28.948 29.700 -0.093 0.000 0.806 53 E HN 0.154 nan 8.360 nan 0.000 0.533 54 N N 2.157 120.761 118.700 -0.159 0.000 2.485 54 N HA 0.107 4.847 4.740 -0.000 0.000 0.243 54 N C -1.748 173.606 175.510 -0.259 0.000 0.987 54 N CA -1.853 51.091 53.050 -0.177 0.000 0.940 54 N CB 1.632 40.054 38.487 -0.108 0.000 1.122 54 N HN -0.070 nan 8.380 nan 0.000 0.509 55 P HA 0.010 nan 4.420 nan 0.000 0.230 55 P C -0.084 176.944 177.300 -0.454 0.000 1.168 55 P CA 0.468 63.268 63.100 -0.501 0.000 0.793 55 P CB 0.272 31.594 31.700 -0.631 0.000 0.851 56 Y N 1.229 121.469 120.300 -0.100 0.000 2.296 56 Y HA 0.379 4.928 4.550 -0.000 0.000 0.343 56 Y C 1.131 176.988 175.900 -0.071 0.000 1.292 56 Y CA 0.147 58.207 58.100 -0.067 0.000 1.490 56 Y CB -0.101 38.322 38.460 -0.062 0.000 1.359 56 Y HN -0.036 nan 8.280 nan 0.000 0.599 57 N N -1.354 117.431 118.700 0.141 0.000 2.846 57 N HA 0.327 5.067 4.740 -0.000 0.000 0.248 57 N C -2.054 173.481 175.510 0.040 0.000 1.097 57 N CA -0.434 52.646 53.050 0.049 0.000 1.013 57 N CB 1.225 39.703 38.487 -0.016 0.000 1.686 57 N HN 0.579 nan 8.380 nan 0.000 0.520 58 T N 2.736 117.308 114.554 0.030 0.000 2.893 58 T HA 0.581 4.931 4.350 -0.000 0.000 0.293 58 T C -2.804 171.886 174.700 -0.017 0.000 1.027 58 T CA -1.072 61.018 62.100 -0.017 0.000 0.988 58 T CB 1.962 70.765 68.868 -0.108 0.000 1.043 58 T HN 0.294 nan 8.240 nan 0.000 0.461 59 P HA 0.288 nan 4.420 nan 0.000 0.268 59 P C -0.809 176.354 177.300 -0.228 0.000 1.208 59 P CA -0.406 62.681 63.100 -0.020 0.000 0.777 59 P CB 0.458 32.345 31.700 0.312 0.000 0.875 60 V N -0.583 119.061 119.914 -0.449 0.000 3.049 60 V HA 0.773 4.892 4.120 -0.000 0.000 0.309 60 V C -1.286 174.350 176.094 -0.764 0.000 1.148 60 V CA -0.827 61.211 62.300 -0.437 0.000 0.990 60 V CB 1.814 33.556 31.823 -0.135 0.000 1.039 60 V HN 0.327 nan 8.190 nan 0.000 0.430 61 F N 0.657 120.615 119.950 0.014 0.000 2.692 61 F HA 0.955 5.482 4.527 -0.000 0.000 0.320 61 F C 0.228 175.980 175.800 -0.080 0.000 1.123 61 F CA -0.470 57.493 58.000 -0.063 0.000 0.961 61 F CB 2.068 40.993 39.000 -0.125 0.000 1.383 61 F HN 0.899 nan 8.300 nan 0.000 0.483 62 A N 1.835 124.698 122.820 0.072 0.000 2.330 62 A HA 0.889 5.209 4.320 -0.000 0.000 0.313 62 A C -0.941 176.740 177.584 0.161 0.000 1.124 62 A CA -0.555 51.477 52.037 -0.007 0.000 0.774 62 A CB 0.718 19.464 19.000 -0.423 0.000 1.198 62 A HN 0.774 nan 8.150 nan 0.000 0.465 63 I N -1.651 119.113 120.570 0.324 0.000 3.145 63 I HA 0.783 4.953 4.170 -0.000 0.000 0.313 63 I C -0.892 175.395 176.117 0.285 0.000 1.122 63 I CA -1.345 60.128 61.300 0.289 0.000 0.987 63 I CB 2.169 40.240 38.000 0.119 0.000 1.236 63 I HN 0.279 nan 8.210 nan 0.000 0.453 64 K N 2.481 122.904 120.400 0.039 0.000 2.253 64 K HA 0.355 4.675 4.320 -0.000 0.000 0.277 64 K C -0.778 175.775 176.600 -0.079 0.000 1.053 64 K CA -0.415 55.786 56.287 -0.142 0.000 0.892 64 K CB 0.876 33.202 32.500 -0.291 0.000 1.102 64 K HN 0.380 nan 8.250 nan 0.000 0.469 65 K N 3.445 123.809 120.400 -0.060 0.000 2.292 65 K HA 0.115 4.435 4.320 -0.000 0.000 0.290 65 K C -0.442 176.109 176.600 -0.081 0.000 1.083 65 K CA 0.180 56.435 56.287 -0.054 0.000 0.918 65 K CB 0.331 32.813 32.500 -0.029 0.000 1.089 65 K HN 0.382 nan 8.250 nan 0.000 0.473 66 K N 3.417 123.766 120.400 -0.086 0.000 3.209 66 K HA -0.279 4.041 4.320 -0.000 0.000 0.289 66 K C -0.020 176.518 176.600 -0.105 0.000 1.191 66 K CA 1.380 57.612 56.287 -0.091 0.000 0.851 66 K CB -1.721 30.730 32.500 -0.081 0.000 1.242 66 K HN 1.158 nan 8.250 nan 0.000 0.480 67 D N -2.052 118.276 120.400 -0.120 0.000 2.946 67 D HA -0.187 4.453 4.640 -0.000 0.000 0.202 67 D C -0.105 176.099 176.300 -0.160 0.000 1.068 67 D CA 1.513 55.427 54.000 -0.142 0.000 1.011 67 D CB -1.406 39.321 40.800 -0.122 0.000 1.105 67 D HN 0.298 nan 8.370 nan 0.000 0.425 68 S N -0.361 115.253 115.700 -0.143 0.000 2.737 68 S HA 0.070 4.540 4.470 -0.000 0.000 0.249 68 S C 1.556 176.050 174.600 -0.177 0.000 1.415 68 S CA 0.795 58.913 58.200 -0.136 0.000 0.967 68 S CB 0.489 63.626 63.200 -0.106 0.000 0.937 68 S HN 0.392 nan 8.310 nan 0.000 0.574 69 T N 0.882 115.347 114.554 -0.149 0.000 2.896 69 T HA 0.037 4.387 4.350 -0.000 0.000 0.263 69 T C 0.898 175.467 174.700 -0.218 0.000 1.050 69 T CA 0.962 62.959 62.100 -0.171 0.000 1.140 69 T CB 0.030 68.834 68.868 -0.107 0.000 0.877 69 T HN 0.147 nan 8.240 nan 0.000 0.457 70 K N 0.329 120.641 120.400 -0.147 0.000 2.098 70 K HA 0.256 4.576 4.320 -0.000 0.000 0.258 70 K C -1.026 175.525 176.600 -0.082 0.000 0.973 70 K CA -0.668 55.566 56.287 -0.089 0.000 0.898 70 K CB 0.908 33.422 32.500 0.024 0.000 1.057 70 K HN 0.201 nan 8.250 nan 0.000 0.447 71 W N 2.275 123.568 121.300 -0.012 0.000 2.150 71 W HA 0.267 4.927 4.660 -0.000 0.000 0.341 71 W C 1.077 177.597 176.519 0.000 0.000 1.276 71 W CA -0.172 57.167 57.345 -0.010 0.000 1.238 71 W CB 0.452 29.908 29.460 -0.008 0.000 1.128 71 W HN 0.226 nan 8.180 nan 0.000 0.581 72 R N 2.794 123.486 120.500 0.320 0.000 2.599 72 R HA 0.259 4.599 4.340 -0.000 0.000 0.295 72 R C -0.752 175.656 176.300 0.179 0.000 0.963 72 R CA -0.936 55.277 56.100 0.189 0.000 0.883 72 R CB 1.527 31.901 30.300 0.122 0.000 1.171 72 R HN 0.568 nan 8.270 nan 0.000 0.450 73 K N 4.522 125.003 120.400 0.135 0.000 2.297 73 K HA 0.146 4.466 4.320 -0.000 0.000 0.286 73 K C -1.160 175.523 176.600 0.138 0.000 1.053 73 K CA -0.439 55.910 56.287 0.103 0.000 0.940 73 K CB 0.707 33.235 32.500 0.047 0.000 1.019 73 K HN 0.334 nan 8.250 nan 0.000 0.475 74 L N 6.329 127.656 121.223 0.173 0.000 2.366 74 L HA 0.266 4.606 4.340 -0.000 0.000 0.266 74 L C -1.296 175.735 176.870 0.269 0.000 1.010 74 L CA -0.591 54.398 54.840 0.248 0.000 0.879 74 L CB 1.332 43.572 42.059 0.302 0.000 1.228 74 L HN 0.364 nan 8.230 nan 0.000 0.439 75 V N 3.410 123.428 119.914 0.172 0.000 2.614 75 V HA 0.118 4.238 4.120 -0.000 0.000 0.291 75 V C 0.392 176.564 176.094 0.129 0.000 1.049 75 V CA -0.257 62.046 62.300 0.006 0.000 1.038 75 V CB 1.194 32.883 31.823 -0.222 0.000 0.980 75 V HN 0.750 nan 8.190 nan 0.000 0.481 76 D N 3.430 123.884 120.400 0.090 0.000 2.741 76 D HA 0.164 4.804 4.640 -0.000 0.000 0.233 76 D C 0.575 176.966 176.300 0.151 0.000 1.160 76 D CA -0.285 53.862 54.000 0.246 0.000 1.003 76 D CB -0.404 40.647 40.800 0.418 0.000 1.064 76 D HN 0.407 nan 8.370 nan 0.000 0.503 77 F N 0.770 120.850 119.950 0.217 0.000 2.753 77 F HA 0.083 4.610 4.527 -0.000 0.000 0.299 77 F C 2.044 177.949 175.800 0.174 0.000 1.265 77 F CA 0.241 58.356 58.000 0.192 0.000 1.453 77 F CB -0.173 38.971 39.000 0.239 0.000 1.118 77 F HN 0.217 nan 8.300 nan 0.000 0.579 78 R N -0.208 120.463 120.500 0.286 0.000 2.159 78 R HA -0.206 4.134 4.340 -0.000 0.000 0.237 78 R C 2.033 178.421 176.300 0.146 0.000 1.131 78 R CA 1.438 57.650 56.100 0.187 0.000 0.982 78 R CB -0.106 30.240 30.300 0.077 0.000 0.868 78 R HN 0.237 nan 8.270 nan 0.000 0.453 79 E N 0.494 120.778 120.200 0.139 0.000 2.075 79 E HA -0.090 4.260 4.350 -0.000 0.000 0.190 79 E C 1.645 178.303 176.600 0.097 0.000 0.969 79 E CA 0.406 56.860 56.400 0.090 0.000 0.815 79 E CB -0.123 29.614 29.700 0.061 0.000 0.776 79 E HN 0.086 nan 8.360 nan 0.000 0.457 80 L N 1.077 122.388 121.223 0.147 0.000 2.127 80 L HA -0.137 4.203 4.340 -0.000 0.000 0.211 80 L C 1.436 178.392 176.870 0.144 0.000 1.089 80 L CA 1.664 56.561 54.840 0.094 0.000 0.757 80 L CB -0.766 41.381 42.059 0.146 0.000 0.899 80 L HN 0.107 nan 8.230 nan 0.000 0.434 81 N N 0.317 119.166 118.700 0.249 0.000 2.028 81 N HA -0.183 4.557 4.740 -0.000 0.000 0.194 81 N C 1.715 177.323 175.510 0.163 0.000 1.050 81 N CA 1.746 54.956 53.050 0.266 0.000 0.848 81 N CB -0.326 38.308 38.487 0.245 0.000 1.038 81 N HN 0.387 nan 8.380 nan 0.000 0.423 82 K N 0.869 121.336 120.400 0.113 0.000 2.077 82 K HA -0.170 4.150 4.320 -0.000 0.000 0.213 82 K C 2.136 178.759 176.600 0.039 0.000 1.051 82 K CA 1.422 57.752 56.287 0.071 0.000 0.929 82 K CB -0.244 32.279 32.500 0.039 0.000 0.715 82 K HN 0.218 nan 8.250 nan 0.000 0.451 83 R N 0.089 120.596 120.500 0.012 0.000 2.115 83 R HA -0.082 4.258 4.340 -0.000 0.000 0.230 83 R C 2.384 178.654 176.300 -0.050 0.000 1.111 83 R CA 1.816 57.880 56.100 -0.060 0.000 0.976 83 R CB -0.149 30.093 30.300 -0.097 0.000 0.870 83 R HN 0.464 nan 8.270 nan 0.000 0.445 84 T N -2.160 112.424 114.554 0.050 0.000 3.587 84 T HA -0.083 4.267 4.350 -0.000 0.000 0.221 84 T C 1.667 176.484 174.700 0.195 0.000 0.921 84 T CA -0.239 61.904 62.100 0.071 0.000 1.426 84 T CB -0.653 68.274 68.868 0.100 0.000 1.340 84 T HN -0.068 nan 8.240 nan 0.000 0.423 85 Q N 1.712 121.650 119.800 0.230 0.000 2.421 85 Q HA -0.301 4.039 4.340 -0.000 0.000 0.215 85 Q C 1.496 177.661 176.000 0.274 0.000 0.994 85 Q CA 2.176 58.121 55.803 0.236 0.000 0.909 85 Q CB -0.845 27.926 28.738 0.054 0.000 0.920 85 Q HN 0.663 nan 8.270 nan 0.000 0.451 86 D N -1.061 119.503 120.400 0.274 0.000 2.117 86 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 86 D C 0.547 177.128 176.300 0.468 0.000 0.987 86 D CA 0.883 55.067 54.000 0.307 0.000 0.829 86 D CB -0.043 40.934 40.800 0.295 0.000 0.961 86 D HN 0.235 nan 8.370 nan 0.000 0.460 87 F N -1.352 118.711 119.950 0.188 0.000 2.664 87 F HA 0.247 4.774 4.527 -0.000 0.000 0.301 87 F C 0.207 176.170 175.800 0.271 0.000 1.126 87 F CA -0.298 57.817 58.000 0.192 0.000 1.373 87 F CB -0.130 38.986 39.000 0.194 0.000 1.042 87 F HN 0.102 nan 8.300 nan 0.000 0.535 88 W N -0.367 120.996 121.300 0.105 0.000 2.518 88 W HA 0.193 4.853 4.660 -0.000 0.000 0.352 88 W C 1.589 178.076 176.519 -0.054 0.000 0.952 88 W CA -0.431 56.909 57.345 -0.007 0.000 1.624 88 W CB -0.178 29.252 29.460 -0.051 0.000 1.135 88 W HN 0.148 nan 8.180 nan 0.000 0.540 89 E N -1.134 119.129 120.200 0.105 0.000 2.481 89 E HA 0.119 4.469 4.350 -0.000 0.000 0.198 89 E C 0.817 177.395 176.600 -0.037 0.000 1.027 89 E CA 0.464 56.881 56.400 0.028 0.000 0.900 89 E CB 0.024 29.755 29.700 0.052 0.000 0.993 89 E HN 0.055 nan 8.360 nan 0.000 0.482 90 V N 0.759 120.621 119.914 -0.087 0.000 3.654 90 V HA -0.100 4.019 4.120 -0.000 0.000 0.204 90 V C 2.366 178.326 176.094 -0.224 0.000 1.135 90 V CA 0.868 63.070 62.300 -0.163 0.000 1.368 90 V CB -0.463 31.213 31.823 -0.245 0.000 1.519 90 V HN 0.231 nan 8.190 nan 0.000 0.496 91 Q N 0.001 119.607 119.800 -0.324 0.000 2.142 91 Q HA -0.224 4.115 4.340 -0.000 0.000 0.213 91 Q C 1.201 176.953 176.000 -0.415 0.000 1.004 91 Q CA 2.257 57.807 55.803 -0.422 0.000 0.883 91 Q CB -0.087 28.246 28.738 -0.675 0.000 0.939 91 Q HN 0.607 nan 8.270 nan 0.000 0.413 92 L N 0.295 121.251 121.223 -0.446 0.000 3.218 92 L HA 0.403 4.743 4.340 -0.000 0.000 0.279 92 L C 0.499 177.274 176.870 -0.159 0.000 1.287 92 L CA -0.451 54.203 54.840 -0.310 0.000 1.024 92 L CB 0.592 42.422 42.059 -0.381 0.000 1.409 92 L HN 0.133 nan 8.230 nan 0.000 0.580 93 G N 1.300 110.027 108.800 -0.122 0.000 2.224 93 G HA2 0.141 4.101 3.960 -0.000 0.000 0.239 93 G HA3 0.141 4.101 3.960 -0.000 0.000 0.239 93 G C -0.095 174.791 174.900 -0.023 0.000 1.240 93 G CA -0.013 45.054 45.100 -0.055 0.000 0.896 93 G HN 0.241 nan 8.290 nan 0.000 0.496 94 I N 4.983 125.560 120.570 0.012 0.000 2.307 94 I HA 0.181 4.351 4.170 -0.000 0.000 0.289 94 I C -1.438 174.770 176.117 0.152 0.000 1.021 94 I CA -1.709 59.632 61.300 0.068 0.000 1.224 94 I CB 1.524 39.560 38.000 0.062 0.000 1.376 94 I HN 0.402 nan 8.210 nan 0.000 0.470 95 P HA -0.015 nan 4.420 nan 0.000 0.267 95 P C -0.844 176.526 177.300 0.116 0.000 1.205 95 P CA 0.085 63.252 63.100 0.112 0.000 0.765 95 P CB 0.586 32.316 31.700 0.050 0.000 0.828 96 H N 5.060 124.083 119.070 -0.078 0.000 2.690 96 H HA 0.266 4.822 4.556 -0.000 0.000 0.289 96 H C -1.728 173.398 175.328 -0.336 0.000 1.089 96 H CA -2.075 53.736 56.048 -0.395 0.000 1.299 96 H CB 0.229 29.832 29.762 -0.265 0.000 1.405 96 H HN 0.248 nan 8.280 nan 0.000 0.463 97 P HA 0.010 nan 4.420 nan 0.000 0.259 97 P C 0.262 177.142 177.300 -0.701 0.000 1.211 97 P CA 0.014 62.784 63.100 -0.550 0.000 0.810 97 P CB 0.614 32.093 31.700 -0.369 0.000 0.815 98 A N 3.474 126.021 122.820 -0.454 0.000 2.264 98 A HA 0.101 4.421 4.320 -0.000 0.000 0.207 98 A C 1.839 179.288 177.584 -0.225 0.000 1.196 98 A CA 1.131 52.971 52.037 -0.328 0.000 0.778 98 A CB -0.703 18.209 19.000 -0.147 0.000 0.779 98 A HN 0.617 nan 8.150 nan 0.000 0.483 99 G N -1.473 107.197 108.800 -0.217 0.000 3.079 99 G HA2 0.236 4.196 3.960 -0.000 0.000 0.233 99 G HA3 0.236 4.196 3.960 -0.000 0.000 0.233 99 G C 1.057 175.883 174.900 -0.123 0.000 1.062 99 G CA 0.520 45.538 45.100 -0.136 0.000 0.809 99 G HN 0.402 nan 8.290 nan 0.000 0.535 100 L N 1.908 123.037 121.223 -0.156 0.000 2.127 100 L HA -0.019 4.321 4.340 -0.000 0.000 0.211 100 L C 2.657 179.476 176.870 -0.086 0.000 1.089 100 L CA 2.378 57.167 54.840 -0.084 0.000 0.757 100 L CB -0.303 41.722 42.059 -0.057 0.000 0.899 100 L HN 0.375 nan 8.230 nan 0.000 0.434 101 K N -1.011 119.317 120.400 -0.120 0.000 2.288 101 K HA -0.133 4.187 4.320 -0.000 0.000 0.201 101 K C 1.750 178.261 176.600 -0.148 0.000 1.048 101 K CA 1.288 57.488 56.287 -0.145 0.000 0.956 101 K CB -0.285 32.130 32.500 -0.142 0.000 0.746 101 K HN 0.333 nan 8.250 nan 0.000 0.461 102 K N 0.923 121.258 120.400 -0.108 0.000 2.243 102 K HA 0.069 4.389 4.320 -0.000 0.000 0.201 102 K C 0.223 176.778 176.600 -0.075 0.000 1.051 102 K CA 0.155 56.392 56.287 -0.082 0.000 0.970 102 K CB 0.162 32.626 32.500 -0.060 0.000 0.755 102 K HN -0.024 nan 8.250 nan 0.000 0.465 103 K N 1.832 122.191 120.400 -0.068 0.000 2.494 103 K HA -0.086 4.234 4.320 -0.000 0.000 0.273 103 K C 0.989 177.554 176.600 -0.058 0.000 0.970 103 K CA 0.327 56.590 56.287 -0.040 0.000 0.963 103 K CB 0.433 32.928 32.500 -0.009 0.000 0.913 103 K HN -0.075 nan 8.250 nan 0.000 0.502 104 K N 0.774 121.162 120.400 -0.019 0.000 2.147 104 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 104 K C -0.152 176.458 176.600 0.016 0.000 1.049 104 K CA 1.006 57.289 56.287 -0.006 0.000 0.936 104 K CB 0.318 32.825 32.500 0.011 0.000 0.722 104 K HN 0.502 nan 8.250 nan 0.000 0.446 105 S N -0.878 114.789 115.700 -0.056 0.000 2.535 105 S HA 0.366 4.836 4.470 -0.000 0.000 0.272 105 S C -1.499 173.011 174.600 -0.150 0.000 1.149 105 S CA -0.842 57.224 58.200 -0.223 0.000 0.888 105 S CB 2.605 65.588 63.200 -0.361 0.000 1.110 105 S HN -0.090 nan 8.310 nan 0.000 0.463 106 V N 2.528 122.324 119.914 -0.196 0.000 2.483 106 V HA 0.584 4.704 4.120 -0.000 0.000 0.297 106 V C -0.260 175.865 176.094 0.051 0.000 1.027 106 V CA -0.375 61.938 62.300 0.020 0.000 0.855 106 V CB 2.007 33.854 31.823 0.039 0.000 0.995 106 V HN 0.949 nan 8.190 nan 0.000 0.424 107 T N 4.267 118.923 114.554 0.170 0.000 2.895 107 T HA 0.699 5.049 4.350 -0.000 0.000 0.283 107 T C -0.440 174.244 174.700 -0.026 0.000 1.014 107 T CA -0.450 61.727 62.100 0.129 0.000 1.037 107 T CB 1.858 70.866 68.868 0.233 0.000 1.006 107 T HN 0.386 nan 8.240 nan 0.000 0.468 108 V N 3.713 123.552 119.914 -0.125 0.000 2.540 108 V HA 0.655 4.774 4.120 -0.000 0.000 0.302 108 V C -0.781 175.183 176.094 -0.216 0.000 1.035 108 V CA -1.062 61.012 62.300 -0.376 0.000 0.873 108 V CB 1.089 32.517 31.823 -0.659 0.000 0.992 108 V HN 0.734 nan 8.190 nan 0.000 0.428 109 L N 0.959 122.049 121.223 -0.222 0.000 2.410 109 L HA 0.690 5.030 4.340 -0.000 0.000 0.270 109 L C -0.530 176.252 176.870 -0.147 0.000 0.983 109 L CA -0.713 54.044 54.840 -0.139 0.000 0.822 109 L CB 1.575 43.575 42.059 -0.099 0.000 1.285 109 L HN 0.484 nan 8.230 nan 0.000 0.409 110 D N 1.690 122.014 120.400 -0.126 0.000 2.342 110 D HA 0.209 4.849 4.640 -0.000 0.000 0.260 110 D C 0.921 177.117 176.300 -0.173 0.000 1.278 110 D CA 0.013 53.932 54.000 -0.135 0.000 0.910 110 D CB 1.244 41.972 40.800 -0.120 0.000 1.079 110 D HN 0.558 nan 8.370 nan 0.000 0.496 111 V N 1.953 121.745 119.914 -0.204 0.000 3.444 111 V HA 0.366 4.485 4.120 -0.000 0.000 0.308 111 V C 1.850 177.628 176.094 -0.526 0.000 1.371 111 V CA 0.510 62.644 62.300 -0.277 0.000 1.141 111 V CB 0.190 31.897 31.823 -0.193 0.000 1.037 111 V HN 0.519 nan 8.190 nan 0.000 0.433 112 G N 0.887 109.377 108.800 -0.518 0.000 2.507 112 G HA2 -0.355 3.604 3.960 -0.000 0.000 0.221 112 G HA3 -0.355 3.604 3.960 -0.000 0.000 0.221 112 G C 1.022 175.368 174.900 -0.923 0.000 1.119 112 G CA 1.356 45.998 45.100 -0.763 0.000 0.751 112 G HN 0.595 nan 8.290 nan 0.000 0.574 113 D N 0.243 120.249 120.400 -0.655 0.000 2.182 113 D HA 0.022 4.662 4.640 -0.000 0.000 0.201 113 D C 2.706 178.690 176.300 -0.527 0.000 0.986 113 D CA 1.136 54.792 54.000 -0.574 0.000 0.847 113 D CB -0.157 40.456 40.800 -0.312 0.000 0.942 113 D HN 0.308 nan 8.370 nan 0.000 0.467 114 A N 0.001 122.431 122.820 -0.649 0.000 1.869 114 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 114 A C 1.970 179.225 177.584 -0.548 0.000 1.203 114 A CA 1.779 53.428 52.037 -0.646 0.000 0.638 114 A CB -1.524 16.883 19.000 -0.988 0.000 0.831 114 A HN 0.535 nan 8.150 nan 0.000 0.450 115 Y N -1.447 118.489 120.300 -0.608 0.000 2.193 115 Y HA -0.235 4.315 4.550 -0.000 0.000 0.285 115 Y C 1.910 177.865 175.900 0.092 0.000 1.166 115 Y CA 0.498 58.415 58.100 -0.306 0.000 1.181 115 Y CB -0.682 37.657 38.460 -0.202 0.000 0.976 115 Y HN 0.305 nan 8.280 nan 0.000 0.520 116 F N 1.037 121.011 119.950 0.040 0.000 2.664 116 F HA -0.173 4.354 4.527 -0.000 0.000 0.294 116 F C 1.481 177.331 175.800 0.083 0.000 1.305 116 F CA 0.337 58.383 58.000 0.077 0.000 1.473 116 F CB -0.268 38.760 39.000 0.046 0.000 1.118 116 F HN 0.232 nan 8.300 nan 0.000 0.600 117 S N -2.251 113.612 115.700 0.272 0.000 2.691 117 S HA 0.057 4.527 4.470 -0.000 0.000 0.258 117 S C 0.081 174.801 174.600 0.200 0.000 1.078 117 S CA -0.244 58.078 58.200 0.204 0.000 1.000 117 S CB 0.170 63.480 63.200 0.184 0.000 0.942 117 S HN 0.004 nan 8.310 nan 0.000 0.521 118 V N 6.397 126.453 119.914 0.236 0.000 2.372 118 V HA 0.430 4.550 4.120 -0.000 0.000 0.261 118 V C -2.521 173.690 176.094 0.194 0.000 1.055 118 V CA -2.379 60.055 62.300 0.222 0.000 0.930 118 V CB 0.772 32.764 31.823 0.283 0.000 1.031 118 V HN 0.249 nan 8.190 nan 0.000 0.479 119 P HA 0.012 nan 4.420 nan 0.000 0.266 119 P C -0.607 176.792 177.300 0.164 0.000 1.195 119 P CA -0.206 62.983 63.100 0.149 0.000 0.768 119 P CB 1.137 32.908 31.700 0.119 0.000 0.838 120 L N 3.075 124.407 121.223 0.181 0.000 2.312 120 L HA 0.297 4.637 4.340 -0.000 0.000 0.281 120 L C 0.300 177.282 176.870 0.186 0.000 1.070 120 L CA -0.414 54.551 54.840 0.209 0.000 0.805 120 L CB 0.295 42.509 42.059 0.258 0.000 1.174 120 L HN 0.306 nan 8.230 nan 0.000 0.434 121 D N 2.630 123.142 120.400 0.187 0.000 2.662 121 D HA -0.154 4.486 4.640 -0.000 0.000 0.233 121 D C 1.072 177.480 176.300 0.181 0.000 1.129 121 D CA 0.766 54.867 54.000 0.168 0.000 0.851 121 D CB 0.807 41.702 40.800 0.160 0.000 1.152 121 D HN 0.708 nan 8.370 nan 0.000 0.507 122 E N 2.546 122.825 120.200 0.132 0.000 2.118 122 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 122 E C 0.812 177.468 176.600 0.094 0.000 0.992 122 E CA 1.545 58.005 56.400 0.101 0.000 0.804 122 E CB 0.157 29.900 29.700 0.072 0.000 0.741 122 E HN 0.571 nan 8.360 nan 0.000 0.458 123 D N -0.734 119.738 120.400 0.120 0.000 2.378 123 D HA -0.109 4.531 4.640 -0.000 0.000 0.227 123 D C 1.004 177.403 176.300 0.164 0.000 1.012 123 D CA 0.406 54.473 54.000 0.111 0.000 0.905 123 D CB 0.024 40.897 40.800 0.122 0.000 0.895 123 D HN 0.258 nan 8.370 nan 0.000 0.532 124 F N 1.558 121.527 119.950 0.032 0.000 2.622 124 F HA 0.157 4.684 4.527 -0.000 0.000 0.288 124 F C 2.031 177.838 175.800 0.013 0.000 1.120 124 F CA -0.063 57.978 58.000 0.069 0.000 1.423 124 F CB 0.213 39.200 39.000 -0.021 0.000 1.127 124 F HN -0.289 nan 8.300 nan 0.000 0.588 125 R N 1.425 121.890 120.500 -0.059 0.000 2.154 125 R HA -0.300 4.040 4.340 -0.000 0.000 0.236 125 R C 2.215 178.361 176.300 -0.257 0.000 1.121 125 R CA 2.633 58.670 56.100 -0.105 0.000 0.915 125 R CB -1.073 29.231 30.300 0.007 0.000 0.856 125 R HN 0.342 nan 8.270 nan 0.000 0.431 126 K N -0.045 120.178 120.400 -0.295 0.000 2.229 126 K HA -0.299 4.021 4.320 -0.000 0.000 0.211 126 K C 1.848 178.187 176.600 -0.435 0.000 1.044 126 K CA 2.574 58.654 56.287 -0.345 0.000 0.935 126 K CB -0.908 31.345 32.500 -0.413 0.000 0.732 126 K HN 0.286 nan 8.250 nan 0.000 0.478 127 Y N 2.125 122.090 120.300 -0.558 0.000 2.352 127 Y HA -0.123 4.427 4.550 -0.000 0.000 0.292 127 Y C 2.995 178.676 175.900 -0.364 0.000 1.136 127 Y CA 1.517 59.204 58.100 -0.687 0.000 1.227 127 Y CB -0.777 37.000 38.460 -1.138 0.000 0.991 127 Y HN 0.487 nan 8.280 nan 0.000 0.545 128 T N -1.886 112.612 114.554 -0.094 0.000 3.055 128 T HA 0.205 4.554 4.350 -0.000 0.000 0.265 128 T C 1.138 176.036 174.700 0.330 0.000 1.111 128 T CA 0.205 62.448 62.100 0.238 0.000 1.118 128 T CB -0.740 68.367 68.868 0.398 0.000 0.909 128 T HN 0.248 nan 8.240 nan 0.000 0.501 129 A N 1.960 124.879 122.820 0.165 0.000 2.608 129 A HA 0.418 4.738 4.320 -0.000 0.000 0.239 129 A C 0.104 177.759 177.584 0.118 0.000 1.018 129 A CA -0.069 52.022 52.037 0.090 0.000 0.766 129 A CB -0.839 18.153 19.000 -0.013 0.000 0.928 129 A HN 0.772 nan 8.150 nan 0.000 0.512 130 F N -0.255 119.703 119.950 0.013 0.000 2.620 130 F HA 0.876 5.403 4.527 -0.000 0.000 0.320 130 F C -0.204 175.593 175.800 -0.006 0.000 1.069 130 F CA -1.103 56.884 58.000 -0.021 0.000 0.953 130 F CB 1.315 40.294 39.000 -0.035 0.000 1.322 130 F HN 0.315 nan 8.300 nan 0.000 0.479 131 T N 2.575 117.071 114.554 -0.097 0.000 2.881 131 T HA 0.559 4.909 4.350 -0.000 0.000 0.290 131 T C -0.527 174.172 174.700 -0.003 0.000 1.000 131 T CA -0.437 61.580 62.100 -0.137 0.000 0.978 131 T CB 1.329 70.124 68.868 -0.122 0.000 0.997 131 T HN 0.585 nan 8.240 nan 0.000 0.443 132 I N 5.734 126.307 120.570 0.005 0.000 2.352 132 I HA 0.292 4.462 4.170 -0.000 0.000 0.290 132 I C -1.766 174.342 176.117 -0.017 0.000 1.036 132 I CA -2.219 59.107 61.300 0.043 0.000 1.336 132 I CB 0.955 39.010 38.000 0.090 0.000 1.407 132 I HN 0.329 nan 8.210 nan 0.000 0.497 133 P HA 0.104 nan 4.420 nan 0.000 0.275 133 P C -0.655 176.624 177.300 -0.035 0.000 1.266 133 P CA -0.342 62.739 63.100 -0.031 0.000 0.793 133 P CB 1.053 32.742 31.700 -0.018 0.000 1.074 134 S N -0.632 115.045 115.700 -0.037 0.000 2.536 134 S HA 0.508 4.978 4.470 -0.000 0.000 0.287 134 S C 0.039 174.620 174.600 -0.032 0.000 1.101 134 S CA -0.963 57.215 58.200 -0.037 0.000 0.950 134 S CB 0.438 63.613 63.200 -0.041 0.000 1.056 134 S HN 0.261 nan 8.310 nan 0.000 0.481 135 I N 3.303 123.855 120.570 -0.031 0.000 2.752 135 I HA 0.057 4.227 4.170 -0.000 0.000 0.287 135 I C 1.625 177.728 176.117 -0.024 0.000 1.188 135 I CA 0.226 61.510 61.300 -0.027 0.000 1.427 135 I CB -0.091 37.893 38.000 -0.026 0.000 1.365 135 I HN 1.024 nan 8.210 nan 0.000 0.585 136 N N 4.361 123.048 118.700 -0.021 0.000 2.693 136 N HA -0.234 4.505 4.740 -0.000 0.000 0.249 136 N C -0.056 175.439 175.510 -0.024 0.000 1.119 136 N CA 0.493 53.531 53.050 -0.020 0.000 0.717 136 N CB -0.612 37.865 38.487 -0.018 0.000 1.071 136 N HN 0.842 nan 8.380 nan 0.000 0.555 137 N N -0.138 118.545 118.700 -0.028 0.000 2.696 137 N HA -0.217 4.522 4.740 -0.000 0.000 0.254 137 N C 0.483 175.972 175.510 -0.035 0.000 0.988 137 N CA 1.721 54.751 53.050 -0.034 0.000 0.775 137 N CB -0.691 37.775 38.487 -0.035 0.000 0.933 137 N HN 0.713 nan 8.380 nan 0.000 0.539 138 E N -1.077 119.104 120.200 -0.033 0.000 2.122 138 E HA 0.001 4.351 4.350 -0.000 0.000 0.190 138 E C 0.295 176.873 176.600 -0.038 0.000 0.977 138 E CA 0.834 57.214 56.400 -0.032 0.000 0.820 138 E CB 0.174 29.858 29.700 -0.028 0.000 0.770 138 E HN 0.269 nan 8.360 nan 0.000 0.462 139 T N 2.867 117.396 114.554 -0.041 0.000 2.867 139 T HA 0.260 4.610 4.350 -0.000 0.000 0.282 139 T C -2.438 172.227 174.700 -0.058 0.000 1.000 139 T CA -1.669 60.402 62.100 -0.048 0.000 1.042 139 T CB 1.419 70.259 68.868 -0.047 0.000 0.973 139 T HN -0.030 nan 8.240 nan 0.000 0.465 140 P HA 0.116 nan 4.420 nan 0.000 0.263 140 P C 0.560 177.804 177.300 -0.093 0.000 1.195 140 P CA -0.143 62.908 63.100 -0.080 0.000 0.762 140 P CB 0.208 31.857 31.700 -0.086 0.000 0.799 141 G N 3.824 112.566 108.800 -0.096 0.000 2.647 141 G HA2 0.168 4.128 3.960 -0.000 0.000 0.234 141 G HA3 0.168 4.128 3.960 -0.000 0.000 0.234 141 G C 0.269 175.079 174.900 -0.151 0.000 1.252 141 G CA -0.619 44.417 45.100 -0.106 0.000 0.846 141 G HN 0.516 nan 8.290 nan 0.000 0.589 142 I N 0.455 120.926 120.570 -0.166 0.000 2.472 142 I HA 0.370 4.540 4.170 -0.000 0.000 0.290 142 I C 0.582 176.459 176.117 -0.399 0.000 1.016 142 I CA -0.314 60.816 61.300 -0.283 0.000 1.348 142 I CB 1.252 39.101 38.000 -0.252 0.000 1.417 142 I HN 0.304 nan 8.210 nan 0.000 0.521 143 R N 5.017 125.185 120.500 -0.554 0.000 2.513 143 R HA 0.578 4.918 4.340 -0.000 0.000 0.301 143 R C -1.666 174.202 176.300 -0.719 0.000 0.968 143 R CA -0.695 55.072 56.100 -0.554 0.000 0.872 143 R CB 1.977 32.063 30.300 -0.357 0.000 1.177 143 R HN 0.460 nan 8.270 nan 0.000 0.444 144 Y N 0.583 120.473 120.300 -0.683 0.000 2.602 144 Y HA 0.340 4.890 4.550 -0.000 0.000 0.342 144 Y C -0.052 175.482 175.900 -0.611 0.000 1.029 144 Y CA -0.910 56.811 58.100 -0.632 0.000 1.080 144 Y CB 2.213 40.261 38.460 -0.687 0.000 1.284 144 Y HN 0.460 nan 8.280 nan 0.000 0.485 145 Q N -0.282 119.471 119.800 -0.079 0.000 2.421 145 Q HA 0.523 4.863 4.340 -0.000 0.000 0.280 145 Q C -2.165 173.879 176.000 0.075 0.000 1.085 145 Q CA -1.104 54.719 55.803 0.034 0.000 0.807 145 Q CB 1.944 30.681 28.738 -0.001 0.000 1.405 145 Q HN 0.632 nan 8.270 nan 0.000 0.419 146 Y N 1.609 122.036 120.300 0.211 0.000 2.335 146 Y HA 0.207 4.757 4.550 -0.000 0.000 0.331 146 Y C 0.774 176.739 175.900 0.108 0.000 1.094 146 Y CA 0.123 58.328 58.100 0.175 0.000 1.253 146 Y CB 1.002 39.595 38.460 0.221 0.000 1.203 146 Y HN 0.725 nan 8.280 nan 0.000 0.508 147 N N 1.808 120.643 118.700 0.224 0.000 2.205 147 N HA 0.099 4.839 4.740 -0.000 0.000 0.201 147 N C -0.771 174.848 175.510 0.182 0.000 1.128 147 N CA 0.378 53.524 53.050 0.159 0.000 0.867 147 N CB 0.947 39.486 38.487 0.088 0.000 0.996 147 N HN 0.373 nan 8.380 nan 0.000 0.503 148 V N -2.917 117.149 119.914 0.253 0.000 3.159 148 V HA 0.453 4.573 4.120 -0.000 0.000 0.308 148 V C 0.005 176.270 176.094 0.284 0.000 1.190 148 V CA -1.153 61.293 62.300 0.243 0.000 1.037 148 V CB 1.952 33.892 31.823 0.196 0.000 1.060 148 V HN -0.157 nan 8.190 nan 0.000 0.437 149 L N 4.261 125.643 121.223 0.265 0.000 2.791 149 L HA 0.189 4.529 4.340 -0.000 0.000 0.276 149 L C -1.848 175.143 176.870 0.201 0.000 1.136 149 L CA -0.686 54.286 54.840 0.220 0.000 1.008 149 L CB 0.200 42.317 42.059 0.097 0.000 1.348 149 L HN 0.576 nan 8.230 nan 0.000 0.476 150 P HA 0.058 nan 4.420 nan 0.000 0.275 150 P C -0.697 176.588 177.300 -0.025 0.000 1.228 150 P CA -0.433 62.493 63.100 -0.290 0.000 0.786 150 P CB 0.839 31.858 31.700 -1.135 0.000 0.927 151 Q N 0.434 120.330 119.800 0.160 0.000 2.492 151 Q HA 0.298 4.638 4.340 -0.000 0.000 0.238 151 Q C 1.407 177.521 176.000 0.191 0.000 1.045 151 Q CA 0.685 56.605 55.803 0.196 0.000 0.934 151 Q CB -0.133 28.687 28.738 0.137 0.000 1.276 151 Q HN 0.846 nan 8.270 nan 0.000 0.521 152 G N 0.599 109.532 108.800 0.222 0.000 2.498 152 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.229 152 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.229 152 G C -0.534 174.448 174.900 0.137 0.000 1.156 152 G CA 0.226 45.529 45.100 0.339 0.000 0.680 152 G HN 0.708 nan 8.290 nan 0.000 0.512 153 W N 3.921 124.870 121.300 -0.585 0.000 2.437 153 W HA 0.697 5.356 4.660 -0.000 0.000 0.312 153 W C 1.060 177.372 176.519 -0.345 0.000 1.242 153 W CA -0.806 56.104 57.345 -0.725 0.000 1.340 153 W CB 0.329 29.078 29.460 -1.185 0.000 1.327 153 W HN 0.184 nan 8.180 nan 0.000 0.476 154 K N 3.423 123.532 120.400 -0.485 0.000 2.589 154 K HA -0.104 4.216 4.320 -0.000 0.000 0.195 154 K C 1.761 177.806 176.600 -0.925 0.000 1.042 154 K CA 1.067 57.022 56.287 -0.552 0.000 0.940 154 K CB -0.091 32.254 32.500 -0.259 0.000 0.776 154 K HN 0.730 nan 8.250 nan 0.000 0.487 155 G N -0.744 106.841 108.800 -2.026 0.000 2.796 155 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.210 155 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.210 155 G C 1.288 175.364 174.900 -1.374 0.000 1.146 155 G CA -0.183 43.792 45.100 -1.875 0.000 0.779 155 G HN 0.117 nan 8.290 nan 0.000 0.535 156 S N 1.671 116.602 115.700 -1.282 0.000 2.348 156 S HA -0.055 4.415 4.470 -0.000 0.000 0.221 156 S C 0.372 174.442 174.600 -0.884 0.000 1.033 156 S CA 1.567 59.245 58.200 -0.870 0.000 1.010 156 S CB -0.611 62.112 63.200 -0.795 0.000 0.891 156 S HN 0.370 nan 8.310 nan 0.000 0.442 157 P HA -0.102 nan 4.420 nan 0.000 0.213 157 P C 1.344 178.519 177.300 -0.208 0.000 1.170 157 P CA 1.708 64.547 63.100 -0.434 0.000 0.898 157 P CB -0.239 31.313 31.700 -0.247 0.000 0.787 158 A N -0.376 122.306 122.820 -0.231 0.000 2.093 158 A HA -0.170 4.150 4.320 -0.000 0.000 0.222 158 A C 2.335 179.888 177.584 -0.051 0.000 1.162 158 A CA 1.578 53.550 52.037 -0.110 0.000 0.655 158 A CB -1.532 17.434 19.000 -0.057 0.000 0.805 158 A HN 0.231 nan 8.150 nan 0.000 0.461 159 I N -3.203 117.330 120.570 -0.061 0.000 2.867 159 I HA -0.008 4.161 4.170 -0.000 0.000 0.265 159 I C 2.054 178.193 176.117 0.038 0.000 1.162 159 I CA 0.469 61.782 61.300 0.022 0.000 1.471 159 I CB -0.135 37.894 38.000 0.048 0.000 1.123 159 I HN 0.324 nan 8.210 nan 0.000 0.440 160 F N 2.109 121.982 119.950 -0.129 0.000 2.325 160 F HA -0.115 4.412 4.527 -0.000 0.000 0.299 160 F C 2.353 178.139 175.800 -0.023 0.000 1.090 160 F CA 1.071 59.043 58.000 -0.046 0.000 1.392 160 F CB -0.272 38.736 39.000 0.012 0.000 1.053 160 F HN 0.040 nan 8.300 nan 0.000 0.521 161 Q N -0.298 119.492 119.800 -0.017 0.000 1.954 161 Q HA -0.423 3.917 4.340 -0.000 0.000 0.222 161 Q C 2.311 178.208 176.000 -0.171 0.000 1.053 161 Q CA 2.770 58.536 55.803 -0.062 0.000 0.900 161 Q CB -1.259 27.451 28.738 -0.046 0.000 1.021 161 Q HN 0.436 nan 8.270 nan 0.000 0.423 162 S N -0.191 115.412 115.700 -0.161 0.000 2.427 162 S HA -0.337 4.133 4.470 -0.000 0.000 0.261 162 S C 2.061 176.491 174.600 -0.284 0.000 1.091 162 S CA 2.271 60.363 58.200 -0.180 0.000 1.251 162 S CB -0.718 62.391 63.200 -0.152 0.000 1.160 162 S HN 0.441 nan 8.310 nan 0.000 0.436 163 S N -0.295 115.127 115.700 -0.463 0.000 2.419 163 S HA -0.125 4.345 4.470 -0.000 0.000 0.235 163 S C 1.677 175.878 174.600 -0.665 0.000 1.019 163 S CA 1.712 59.508 58.200 -0.673 0.000 0.982 163 S CB -0.448 62.087 63.200 -1.107 0.000 0.789 163 S HN 0.598 nan 8.310 nan 0.000 0.490 164 M N 1.455 120.717 119.600 -0.564 0.000 2.095 164 M HA -0.016 4.464 4.480 -0.000 0.000 0.257 164 M C 2.346 178.571 176.300 -0.125 0.000 1.089 164 M CA 2.407 57.580 55.300 -0.213 0.000 1.138 164 M CB -1.289 31.321 32.600 0.016 0.000 1.303 164 M HN 0.340 nan 8.290 nan 0.000 0.422 165 T N -1.385 113.114 114.554 -0.092 0.000 2.896 165 T HA -0.221 4.129 4.350 -0.000 0.000 0.270 165 T C 1.788 176.446 174.700 -0.069 0.000 1.104 165 T CA 1.876 63.947 62.100 -0.047 0.000 1.115 165 T CB -0.620 68.228 68.868 -0.034 0.000 0.843 165 T HN 0.557 nan 8.240 nan 0.000 0.523 166 K N 0.953 121.269 120.400 -0.141 0.000 1.995 166 K HA 0.127 4.447 4.320 -0.000 0.000 0.207 166 K C 2.316 178.809 176.600 -0.179 0.000 1.041 166 K CA 0.968 57.157 56.287 -0.164 0.000 0.942 166 K CB -0.300 32.060 32.500 -0.234 0.000 0.731 166 K HN 0.379 nan 8.250 nan 0.000 0.439 167 I N 1.677 122.095 120.570 -0.254 0.000 2.300 167 I HA -0.323 3.847 4.170 -0.000 0.000 0.252 167 I C 2.118 178.224 176.117 -0.019 0.000 1.119 167 I CA 1.250 62.379 61.300 -0.285 0.000 1.384 167 I CB -0.225 37.640 38.000 -0.225 0.000 1.062 167 I HN 0.287 nan 8.210 nan 0.000 0.426 168 L N -0.138 121.109 121.223 0.040 0.000 2.168 168 L HA -0.080 4.260 4.340 -0.000 0.000 0.203 168 L C 2.658 179.662 176.870 0.225 0.000 1.078 168 L CA 0.499 55.434 54.840 0.158 0.000 0.780 168 L CB -0.679 41.424 42.059 0.073 0.000 0.939 168 L HN 0.249 nan 8.230 nan 0.000 0.451 169 E N 1.845 122.124 120.200 0.132 0.000 2.197 169 E HA -0.230 4.120 4.350 -0.000 0.000 0.205 169 E C -1.096 175.591 176.600 0.145 0.000 1.029 169 E CA 1.565 58.036 56.400 0.117 0.000 0.828 169 E CB -1.036 28.699 29.700 0.058 0.000 0.737 169 E HN 0.305 nan 8.360 nan 0.000 0.464 170 P HA 0.081 nan 4.420 nan 0.000 0.236 170 P C -0.111 177.253 177.300 0.105 0.000 1.749 170 P CA 0.087 63.283 63.100 0.160 0.000 0.994 170 P CB -0.545 31.299 31.700 0.239 0.000 1.599 171 F N 0.351 120.266 119.950 -0.059 0.000 2.706 171 F HA 0.267 4.794 4.527 -0.000 0.000 0.370 171 F C 1.447 177.224 175.800 -0.038 0.000 0.828 171 F CA 0.169 58.087 58.000 -0.137 0.000 1.028 171 F CB 0.273 39.155 39.000 -0.197 0.000 0.981 171 F HN -0.340 nan 8.300 nan 0.000 0.617 172 K N 1.026 121.627 120.400 0.336 0.000 2.432 172 K HA -0.051 4.269 4.320 -0.000 0.000 0.196 172 K C 1.715 178.359 176.600 0.073 0.000 1.038 172 K CA 0.751 57.175 56.287 0.227 0.000 0.986 172 K CB 0.163 32.772 32.500 0.182 0.000 0.782 172 K HN 0.272 nan 8.250 nan 0.000 0.485 173 K N 1.749 122.174 120.400 0.041 0.000 1.980 173 K HA -0.111 4.209 4.320 -0.000 0.000 0.208 173 K C 1.061 177.627 176.600 -0.057 0.000 1.043 173 K CA 1.140 57.426 56.287 -0.002 0.000 0.938 173 K CB 0.201 32.706 32.500 0.008 0.000 0.724 173 K HN 0.053 nan 8.250 nan 0.000 0.438 174 Q N 0.771 120.499 119.800 -0.119 0.000 2.292 174 Q HA 0.109 4.449 4.340 -0.000 0.000 0.247 174 Q C -0.729 175.113 176.000 -0.265 0.000 0.911 174 Q CA 0.074 55.773 55.803 -0.174 0.000 0.948 174 Q CB 0.199 28.818 28.738 -0.198 0.000 1.093 174 Q HN 0.238 nan 8.270 nan 0.000 0.428 175 N N 0.237 118.813 118.700 -0.206 0.000 2.898 175 N HA 0.010 4.750 4.740 -0.000 0.000 0.203 175 N C -2.412 173.060 175.510 -0.063 0.000 1.276 175 N CA -0.231 52.697 53.050 -0.203 0.000 1.743 175 N CB 0.644 38.862 38.487 -0.448 0.000 1.505 175 N HN 0.150 nan 8.380 nan 0.000 0.636 176 P HA -0.059 nan 4.420 nan 0.000 0.229 176 P C 0.398 177.702 177.300 0.007 0.000 1.150 176 P CA 1.085 64.183 63.100 -0.004 0.000 0.765 176 P CB 0.576 32.268 31.700 -0.012 0.000 0.783 177 D N -0.228 120.173 120.400 0.003 0.000 2.392 177 D HA 0.109 4.749 4.640 -0.000 0.000 0.206 177 D C 1.144 177.463 176.300 0.033 0.000 1.046 177 D CA 0.020 54.027 54.000 0.013 0.000 0.865 177 D CB 0.262 41.065 40.800 0.004 0.000 0.969 177 D HN 0.297 nan 8.370 nan 0.000 0.509 178 I N 0.413 121.014 120.570 0.053 0.000 2.474 178 I HA 0.275 4.445 4.170 -0.000 0.000 0.287 178 I C 0.225 176.404 176.117 0.103 0.000 1.048 178 I CA -0.887 60.466 61.300 0.088 0.000 1.383 178 I CB 1.415 39.491 38.000 0.127 0.000 1.412 178 I HN -0.335 nan 8.210 nan 0.000 0.531 179 V N 4.821 124.793 119.914 0.096 0.000 2.483 179 V HA 0.616 4.736 4.120 -0.000 0.000 0.295 179 V C -0.237 175.939 176.094 0.137 0.000 1.035 179 V CA -0.623 61.734 62.300 0.095 0.000 0.896 179 V CB 1.453 33.308 31.823 0.054 0.000 0.986 179 V HN 0.689 nan 8.190 nan 0.000 0.447 180 I N 5.370 126.031 120.570 0.152 0.000 2.389 180 I HA 0.454 4.624 4.170 -0.000 0.000 0.288 180 I C -1.230 175.048 176.117 0.268 0.000 0.999 180 I CA -0.593 60.816 61.300 0.183 0.000 1.129 180 I CB 1.776 39.852 38.000 0.127 0.000 1.288 180 I HN 0.749 nan 8.210 nan 0.000 0.444 181 Y N 6.227 126.627 120.300 0.167 0.000 2.393 181 Y HA 0.390 4.940 4.550 -0.000 0.000 0.341 181 Y C -0.668 175.399 175.900 0.279 0.000 0.988 181 Y CA -1.213 57.005 58.100 0.195 0.000 1.078 181 Y CB 1.753 40.327 38.460 0.189 0.000 1.203 181 Y HN 0.556 nan 8.280 nan 0.000 0.453 182 Q N 6.299 126.091 119.800 -0.013 0.000 2.357 182 Q HA 0.264 4.604 4.340 -0.000 0.000 0.266 182 Q C -2.245 173.583 176.000 -0.286 0.000 1.021 182 Q CA -0.755 55.009 55.803 -0.065 0.000 0.784 182 Q CB 1.006 29.783 28.738 0.064 0.000 1.243 182 Q HN 0.823 nan 8.270 nan 0.000 0.465 183 Y N 7.337 127.462 120.300 -0.292 0.000 2.575 183 Y HA 0.276 4.826 4.550 -0.000 0.000 0.326 183 Y C 0.294 176.205 175.900 0.018 0.000 0.979 183 Y CA -0.177 57.776 58.100 -0.245 0.000 1.286 183 Y CB 0.335 38.613 38.460 -0.303 0.000 1.093 183 Y HN 0.967 nan 8.280 nan 0.000 0.501 184 M N 0.941 120.470 119.600 -0.120 0.000 7.319 184 M HA -0.404 4.076 4.480 -0.000 0.000 0.289 184 M C 0.090 176.524 176.300 0.224 0.000 0.480 184 M CA 2.012 57.338 55.300 0.044 0.000 1.311 184 M CB -1.038 31.681 32.600 0.199 0.000 0.421 184 M HN 0.486 nan 8.290 nan 0.000 0.505 185 D N 1.071 121.632 120.400 0.269 0.000 2.349 185 D HA 0.155 4.795 4.640 -0.000 0.000 0.215 185 D C -0.278 176.052 176.300 0.050 0.000 1.016 185 D CA 0.707 54.791 54.000 0.139 0.000 0.870 185 D CB 0.064 40.927 40.800 0.105 0.000 0.917 185 D HN 0.316 nan 8.370 nan 0.000 0.524 186 D N 0.111 120.595 120.400 0.140 0.000 2.299 186 D HA 0.345 4.985 4.640 -0.000 0.000 0.243 186 D C -0.551 175.751 176.300 0.004 0.000 0.982 186 D CA -0.646 53.360 54.000 0.010 0.000 0.924 186 D CB 2.256 43.033 40.800 -0.039 0.000 1.238 186 D HN -0.168 nan 8.370 nan 0.000 0.484 187 L N 1.500 122.637 121.223 -0.144 0.000 2.349 187 L HA 0.299 4.639 4.340 -0.000 0.000 0.278 187 L C -1.535 175.217 176.870 -0.196 0.000 0.996 187 L CA -0.693 54.110 54.840 -0.062 0.000 0.825 187 L CB 0.862 42.886 42.059 -0.059 0.000 1.243 187 L HN 0.237 nan 8.230 nan 0.000 0.412 188 Y N 4.351 124.680 120.300 0.048 0.000 2.385 188 Y HA 0.501 5.051 4.550 -0.000 0.000 0.341 188 Y C 0.009 175.966 175.900 0.096 0.000 0.965 188 Y CA -0.748 57.398 58.100 0.077 0.000 1.180 188 Y CB 1.264 39.804 38.460 0.135 0.000 1.139 188 Y HN 0.222 nan 8.280 nan 0.000 0.502 189 V N 3.286 123.275 119.914 0.125 0.000 2.347 189 V HA 0.740 4.860 4.120 -0.000 0.000 0.280 189 V C 0.438 176.631 176.094 0.164 0.000 1.021 189 V CA -0.802 61.572 62.300 0.124 0.000 0.847 189 V CB 1.230 33.081 31.823 0.047 0.000 0.990 189 V HN 0.891 nan 8.190 nan 0.000 0.444 190 G N 2.998 111.895 108.800 0.162 0.000 2.461 190 G HA2 0.709 4.669 3.960 -0.000 0.000 0.323 190 G HA3 0.709 4.669 3.960 -0.000 0.000 0.323 190 G C -0.437 174.556 174.900 0.154 0.000 1.229 190 G CA -0.274 44.928 45.100 0.171 0.000 0.941 190 G HN 0.909 nan 8.290 nan 0.000 0.477 191 S N 0.191 116.024 115.700 0.222 0.000 2.627 191 S HA 0.586 5.056 4.470 -0.000 0.000 0.283 191 S C -0.928 173.760 174.600 0.147 0.000 1.127 191 S CA -0.843 57.467 58.200 0.183 0.000 0.863 191 S CB 2.685 66.015 63.200 0.216 0.000 1.121 191 S HN 0.300 nan 8.310 nan 0.000 0.479 192 D N 1.032 121.488 120.400 0.094 0.000 2.643 192 D HA 0.331 4.971 4.640 -0.000 0.000 0.244 192 D C -0.570 175.763 176.300 0.056 0.000 1.257 192 D CA 0.056 54.090 54.000 0.057 0.000 0.831 192 D CB 0.168 40.984 40.800 0.028 0.000 1.043 192 D HN 0.556 nan 8.370 nan 0.000 0.488 193 L N -1.061 120.216 121.223 0.089 0.000 2.346 193 L HA 0.455 4.795 4.340 -0.000 0.000 0.276 193 L C 0.512 177.430 176.870 0.080 0.000 1.006 193 L CA -1.134 53.749 54.840 0.072 0.000 0.817 193 L CB 1.757 43.859 42.059 0.071 0.000 1.272 193 L HN -0.240 nan 8.230 nan 0.000 0.421 194 E N 2.236 122.464 120.200 0.047 0.000 3.142 194 E HA -0.220 4.129 4.350 -0.000 0.000 0.276 194 E C 1.059 177.700 176.600 0.069 0.000 0.887 194 E CA 0.526 56.948 56.400 0.036 0.000 0.975 194 E CB 0.677 30.391 29.700 0.023 0.000 0.937 194 E HN 0.884 nan 8.360 nan 0.000 0.516 195 I N 5.062 125.659 120.570 0.046 0.000 2.182 195 I HA -0.333 3.837 4.170 -0.000 0.000 0.248 195 I C 1.854 178.041 176.117 0.117 0.000 1.073 195 I CA 2.392 63.732 61.300 0.068 0.000 1.335 195 I CB -0.394 37.624 38.000 0.029 0.000 1.031 195 I HN 0.720 nan 8.210 nan 0.000 0.420 196 G N -0.517 108.328 108.800 0.076 0.000 2.469 196 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.219 196 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.219 196 G C 1.505 176.458 174.900 0.089 0.000 1.150 196 G CA 0.943 46.087 45.100 0.073 0.000 0.763 196 G HN 0.551 nan 8.290 nan 0.000 0.561 197 Q N -0.861 118.992 119.800 0.089 0.000 2.049 197 Q HA -0.053 4.287 4.340 -0.000 0.000 0.198 197 Q C 2.187 178.251 176.000 0.106 0.000 0.971 197 Q CA 1.199 57.048 55.803 0.077 0.000 0.833 197 Q CB -0.258 28.515 28.738 0.058 0.000 0.896 197 Q HN 0.771 nan 8.270 nan 0.000 0.434 198 H N 1.299 120.397 119.070 0.046 0.000 2.287 198 H HA -0.118 4.438 4.556 -0.000 0.000 0.292 198 H C 1.922 177.292 175.328 0.070 0.000 1.068 198 H CA 2.059 58.143 56.048 0.060 0.000 1.192 198 H CB 0.086 29.885 29.762 0.061 0.000 1.360 198 H HN 0.005 nan 8.280 nan 0.000 0.516 199 R N -0.719 119.977 120.500 0.326 0.000 2.294 199 R HA -0.161 4.179 4.340 -0.000 0.000 0.250 199 R C 1.955 178.320 176.300 0.109 0.000 1.181 199 R CA 1.616 57.854 56.100 0.230 0.000 1.016 199 R CB -0.354 30.065 30.300 0.197 0.000 0.869 199 R HN 0.472 nan 8.270 nan 0.000 0.476 200 T N 0.054 114.654 114.554 0.078 0.000 2.925 200 T HA -0.001 4.349 4.350 -0.000 0.000 0.245 200 T C 1.517 176.242 174.700 0.041 0.000 1.025 200 T CA 0.481 62.615 62.100 0.057 0.000 1.149 200 T CB 0.073 68.970 68.868 0.049 0.000 0.866 200 T HN -0.031 nan 8.240 nan 0.000 0.437 201 K N 1.323 121.730 120.400 0.012 0.000 2.173 201 K HA -0.059 4.261 4.320 -0.000 0.000 0.207 201 K C 1.867 178.516 176.600 0.081 0.000 1.046 201 K CA 0.958 57.262 56.287 0.028 0.000 0.929 201 K CB -0.551 31.935 32.500 -0.023 0.000 0.720 201 K HN 0.242 nan 8.250 nan 0.000 0.453 202 I N 0.264 120.819 120.570 -0.025 0.000 2.094 202 I HA -0.208 3.962 4.170 -0.000 0.000 0.234 202 I C 2.110 178.257 176.117 0.049 0.000 1.063 202 I CA 1.383 62.675 61.300 -0.014 0.000 1.328 202 I CB -1.190 36.787 38.000 -0.037 0.000 1.058 202 I HN 0.239 nan 8.210 nan 0.000 0.400 203 E N 1.117 121.351 120.200 0.057 0.000 2.333 203 E HA -0.276 4.073 4.350 -0.000 0.000 0.200 203 E C 1.869 178.524 176.600 0.091 0.000 1.010 203 E CA 1.323 57.761 56.400 0.064 0.000 0.841 203 E CB -0.096 29.642 29.700 0.065 0.000 0.757 203 E HN 0.387 nan 8.360 nan 0.000 0.508 204 E N -0.549 119.726 120.200 0.124 0.000 2.047 204 E HA -0.132 4.217 4.350 -0.000 0.000 0.191 204 E C 1.808 178.595 176.600 0.311 0.000 0.987 204 E CA 1.212 57.723 56.400 0.184 0.000 0.799 204 E CB -0.361 29.440 29.700 0.168 0.000 0.752 204 E HN 0.366 nan 8.360 nan 0.000 0.449 205 L N 0.728 122.143 121.223 0.320 0.000 2.023 205 L HA 0.062 4.402 4.340 -0.000 0.000 0.205 205 L C 2.408 179.280 176.870 0.003 0.000 1.073 205 L CA 2.003 56.871 54.840 0.047 0.000 0.745 205 L CB -0.784 41.101 42.059 -0.290 0.000 0.900 205 L HN 0.071 nan 8.230 nan 0.000 0.435 206 R N -0.721 119.785 120.500 0.010 0.000 2.153 206 R HA -0.256 4.084 4.340 -0.000 0.000 0.252 206 R C 2.297 178.615 176.300 0.030 0.000 1.158 206 R CA 2.309 58.409 56.100 0.000 0.000 0.975 206 R CB -0.224 30.081 30.300 0.008 0.000 0.871 206 R HN 0.613 nan 8.270 nan 0.000 0.450 207 Q N -1.842 118.004 119.800 0.077 0.000 2.204 207 Q HA -0.120 4.220 4.340 -0.000 0.000 0.198 207 Q C 1.776 177.850 176.000 0.122 0.000 0.946 207 Q CA 1.073 56.925 55.803 0.081 0.000 0.859 207 Q CB -0.010 28.777 28.738 0.081 0.000 0.946 207 Q HN 0.469 nan 8.270 nan 0.000 0.474 208 H N 1.173 120.290 119.070 0.079 0.000 2.267 208 H HA -0.211 4.345 4.556 -0.000 0.000 0.291 208 H C 1.693 177.100 175.328 0.132 0.000 1.094 208 H CA 2.178 58.300 56.048 0.123 0.000 1.227 208 H CB -0.518 29.356 29.762 0.187 0.000 1.351 208 H HN 0.152 nan 8.280 nan 0.000 0.483 209 L N -0.676 120.522 121.223 -0.043 0.000 1.978 209 L HA -0.229 4.111 4.340 -0.000 0.000 0.218 209 L C 2.726 179.598 176.870 0.003 0.000 1.075 209 L CA 1.618 56.415 54.840 -0.073 0.000 0.767 209 L CB -0.810 41.217 42.059 -0.053 0.000 0.890 209 L HN 0.332 nan 8.230 nan 0.000 0.434 210 L N 0.719 121.949 121.223 0.011 0.000 2.127 210 L HA -0.216 4.124 4.340 -0.000 0.000 0.211 210 L C 2.678 179.563 176.870 0.024 0.000 1.089 210 L CA 1.889 56.740 54.840 0.018 0.000 0.757 210 L CB -0.620 41.446 42.059 0.012 0.000 0.899 210 L HN 0.300 nan 8.230 nan 0.000 0.434 211 R N -2.274 118.229 120.500 0.005 0.000 2.240 211 R HA -0.114 4.226 4.340 -0.000 0.000 0.203 211 R C 1.342 177.597 176.300 -0.075 0.000 1.011 211 R CA 0.887 56.953 56.100 -0.057 0.000 1.007 211 R CB -0.803 29.432 30.300 -0.109 0.000 0.911 211 R HN 0.507 nan 8.270 nan 0.000 0.468 212 W N 0.740 121.995 121.300 -0.075 0.000 3.194 212 W HA 0.309 4.969 4.660 -0.000 0.000 0.408 212 W C 0.668 177.161 176.519 -0.044 0.000 1.072 212 W CA 0.133 57.431 57.345 -0.079 0.000 1.953 212 W CB 1.115 30.462 29.460 -0.187 0.000 1.091 212 W HN 0.523 nan 8.180 nan 0.000 0.699 213 G N 0.350 109.277 108.800 0.212 0.000 2.729 213 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.216 213 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.216 213 G C 0.270 175.224 174.900 0.090 0.000 1.252 213 G CA -0.155 45.034 45.100 0.148 0.000 0.751 213 G HN 0.013 nan 8.290 nan 0.000 0.527 214 L N 3.415 124.686 121.223 0.080 0.000 2.584 214 L HA 0.345 4.685 4.340 -0.000 0.000 0.272 214 L C 1.290 178.155 176.870 -0.008 0.000 1.195 214 L CA 0.648 55.502 54.840 0.023 0.000 0.920 214 L CB -0.020 42.046 42.059 0.012 0.000 1.173 214 L HN 0.572 nan 8.230 nan 0.000 0.489 215 T N -0.834 113.702 114.554 -0.031 0.000 2.909 215 T HA 0.256 4.606 4.350 -0.000 0.000 0.289 215 T C 0.558 175.217 174.700 -0.067 0.000 1.005 215 T CA -0.713 61.365 62.100 -0.036 0.000 1.084 215 T CB 1.295 70.144 68.868 -0.031 0.000 0.975 215 T HN 0.542 nan 8.240 nan 0.000 0.509 216 T N 2.748 117.268 114.554 -0.057 0.000 3.256 216 T HA 0.297 4.647 4.350 -0.000 0.000 0.249 216 T C -2.428 172.231 174.700 -0.067 0.000 0.975 216 T CA -1.051 61.006 62.100 -0.072 0.000 1.011 216 T CB -0.325 68.508 68.868 -0.058 0.000 1.127 216 T HN 0.455 nan 8.240 nan 0.000 0.543 217 P HA -0.042 nan 4.420 nan 0.000 0.100 217 P C -0.433 176.828 177.300 -0.065 0.000 0.856 217 P CA 0.861 63.925 63.100 -0.060 0.000 1.048 217 P CB -0.403 31.258 31.700 -0.064 0.000 1.594 218 D N 0.718 121.081 120.400 -0.061 0.000 2.992 218 D HA 0.048 4.688 4.640 -0.000 0.000 0.372 218 D C 0.477 176.732 176.300 -0.075 0.000 1.374 218 D CA -0.203 53.755 54.000 -0.069 0.000 0.769 218 D CB 0.362 41.123 40.800 -0.065 0.000 1.215 218 D HN -0.087 nan 8.370 nan 0.000 0.473 219 K N 1.558 121.919 120.400 -0.065 0.000 3.225 219 K HA -0.002 4.317 4.320 -0.000 0.000 0.282 219 K C 1.566 178.107 176.600 -0.097 0.000 1.060 219 K CA -0.051 56.201 56.287 -0.059 0.000 1.186 219 K CB -0.104 32.377 32.500 -0.033 0.000 1.214 219 K HN 0.415 nan 8.250 nan 0.000 0.428 220 K N -0.019 120.275 120.400 -0.176 0.000 2.091 220 K HA -0.308 4.012 4.320 -0.000 0.000 0.225 220 K C 0.450 176.875 176.600 -0.293 0.000 1.028 220 K CA 2.116 58.211 56.287 -0.320 0.000 0.965 220 K CB -0.843 31.321 32.500 -0.561 0.000 0.786 220 K HN 0.506 nan 8.250 nan 0.000 0.459 221 H N -2.942 116.126 119.070 -0.004 0.000 2.950 221 H HA 0.439 4.995 4.556 -0.000 0.000 0.272 221 H C 0.034 175.363 175.328 0.002 0.000 1.495 221 H CA -0.952 55.090 56.048 -0.009 0.000 1.183 221 H CB 0.734 30.494 29.762 -0.005 0.000 1.867 221 H HN 0.099 nan 8.280 nan 0.000 0.597 222 Q N -0.752 119.172 119.800 0.207 0.000 2.282 222 Q HA 0.483 4.823 4.340 -0.000 0.000 0.193 222 Q C -0.205 175.819 176.000 0.041 0.000 0.742 222 Q CA -0.597 55.271 55.803 0.108 0.000 0.560 222 Q CB 0.941 29.712 28.738 0.055 0.000 2.766 222 Q HN 0.492 nan 8.270 nan 0.000 0.318 223 K N 0.463 120.869 120.400 0.010 0.000 2.665 223 K HA 0.247 4.567 4.320 -0.000 0.000 0.194 223 K C -0.968 175.622 176.600 -0.017 0.000 1.135 223 K CA 0.167 56.446 56.287 -0.014 0.000 1.089 223 K CB 1.273 33.773 32.500 0.000 0.000 0.817 223 K HN 0.237 nan 8.250 nan 0.000 0.506 224 E N 2.945 123.134 120.200 -0.018 0.000 2.751 224 E HA 0.132 4.481 4.350 -0.000 0.000 0.219 224 E C -2.388 174.184 176.600 -0.046 0.000 1.060 224 E CA -1.498 54.887 56.400 -0.025 0.000 0.893 224 E CB 0.899 30.586 29.700 -0.021 0.000 1.300 224 E HN 0.032 nan 8.360 nan 0.000 0.433 225 P HA 0.205 nan 4.420 nan 0.000 0.244 225 P C -2.543 174.674 177.300 -0.138 0.000 1.769 225 P CA -1.290 61.756 63.100 -0.090 0.000 1.102 225 P CB -0.386 31.281 31.700 -0.055 0.000 1.937 226 P HA 0.102 nan 4.420 nan 0.000 0.271 226 P C 0.180 177.204 177.300 -0.460 0.000 1.216 226 P CA -0.522 62.398 63.100 -0.301 0.000 0.771 226 P CB 0.020 31.491 31.700 -0.382 0.000 0.864 227 F N 1.781 121.436 119.950 -0.491 0.000 2.158 227 F HA 0.003 4.530 4.527 -0.000 0.000 0.314 227 F C -0.058 175.222 175.800 -0.867 0.000 1.112 227 F CA 0.240 57.658 58.000 -0.970 0.000 0.798 227 F CB -1.075 37.377 39.000 -0.913 0.000 0.789 227 F HN 0.165 nan 8.300 nan 0.000 0.508 228 L N 4.579 125.338 121.223 -0.773 0.000 2.977 228 L HA 0.079 4.419 4.340 -0.000 0.000 0.338 228 L C -0.241 176.574 176.870 -0.091 0.000 1.291 228 L CA -0.608 53.991 54.840 -0.401 0.000 0.747 228 L CB -0.023 41.888 42.059 -0.247 0.000 1.160 228 L HN 0.746 nan 8.230 nan 0.000 0.567 229 W N -0.527 120.823 121.300 0.083 0.000 3.315 229 W HA 0.186 4.846 4.660 -0.000 0.000 0.263 229 W C 0.342 176.952 176.519 0.150 0.000 1.336 229 W CA -0.965 56.415 57.345 0.058 0.000 1.544 229 W CB -1.204 28.265 29.460 0.016 0.000 1.068 229 W HN 0.153 nan 8.180 nan 0.000 0.741 230 M N 1.821 121.712 119.600 0.485 0.000 2.180 230 M HA 0.559 5.039 4.480 -0.000 0.000 0.358 230 M C 0.440 176.844 176.300 0.172 0.000 1.233 230 M CA 0.297 55.780 55.300 0.305 0.000 1.114 230 M CB 0.981 33.692 32.600 0.185 0.000 1.594 230 M HN 0.141 nan 8.290 nan 0.000 0.467 231 G N 2.758 111.638 108.800 0.133 0.000 2.719 231 G HA2 0.371 4.331 3.960 -0.000 0.000 0.298 231 G HA3 0.371 4.331 3.960 -0.000 0.000 0.298 231 G C -2.074 172.882 174.900 0.094 0.000 1.411 231 G CA -0.475 44.676 45.100 0.084 0.000 0.991 231 G HN 0.550 nan 8.290 nan 0.000 0.509 232 Y N 1.363 121.677 120.300 0.023 0.000 2.697 232 Y HA 0.249 4.799 4.550 -0.000 0.000 0.349 232 Y C 0.633 176.541 175.900 0.013 0.000 1.120 232 Y CA 0.296 58.409 58.100 0.022 0.000 1.468 232 Y CB 0.340 38.796 38.460 -0.007 0.000 1.182 232 Y HN 0.415 nan 8.280 nan 0.000 0.525 233 E N 5.817 126.162 120.200 0.243 0.000 2.316 233 E HA 0.348 4.698 4.350 -0.000 0.000 0.254 233 E C -1.278 175.245 176.600 -0.128 0.000 0.902 233 E CA -0.482 55.930 56.400 0.021 0.000 0.801 233 E CB 1.313 31.005 29.700 -0.013 0.000 1.270 233 E HN 0.494 nan 8.360 nan 0.000 0.414 234 L N 2.274 123.370 121.223 -0.212 0.000 2.352 234 L HA 0.518 4.858 4.340 -0.000 0.000 0.269 234 L C 0.163 176.540 176.870 -0.823 0.000 1.034 234 L CA -0.950 53.731 54.840 -0.264 0.000 0.806 234 L CB 0.990 43.053 42.059 0.007 0.000 1.244 234 L HN 0.500 nan 8.230 nan 0.000 0.447 235 H N 1.558 120.287 119.070 -0.569 0.000 2.380 235 H HA 0.159 4.715 4.556 -0.000 0.000 0.231 235 H C -1.956 172.721 175.328 -1.084 0.000 1.415 235 H CA -1.458 54.227 56.048 -0.604 0.000 1.433 235 H CB 0.864 30.467 29.762 -0.265 0.000 1.544 235 H HN 0.424 nan 8.280 nan 0.000 0.503 236 P HA -0.193 nan 4.420 nan 0.000 0.218 236 P C 0.757 177.803 177.300 -0.423 0.000 1.146 236 P CA 1.359 63.755 63.100 -1.173 0.000 0.813 236 P CB 0.358 31.643 31.700 -0.693 0.000 0.778 237 D N -0.105 120.146 120.400 -0.247 0.000 2.277 237 D HA -0.109 4.531 4.640 -0.000 0.000 0.208 237 D C 1.577 177.877 176.300 -0.001 0.000 0.962 237 D CA 0.903 54.852 54.000 -0.085 0.000 0.865 237 D CB -0.658 40.104 40.800 -0.064 0.000 0.939 237 D HN 0.198 nan 8.370 nan 0.000 0.510 238 K N -0.548 119.862 120.400 0.016 0.000 2.404 238 K HA 0.081 4.401 4.320 -0.000 0.000 0.194 238 K C 0.053 176.878 176.600 0.375 0.000 1.023 238 K CA -0.302 56.076 56.287 0.151 0.000 1.094 238 K CB 0.054 32.640 32.500 0.143 0.000 0.841 238 K HN 0.249 nan 8.250 nan 0.000 0.523 239 W N 4.169 125.491 121.300 0.037 0.000 1.872 239 W HA -0.029 4.631 4.660 -0.000 0.000 0.503 239 W C 0.436 176.963 176.519 0.014 0.000 0.794 239 W CA -0.341 57.023 57.345 0.031 0.000 1.972 239 W CB -0.305 29.160 29.460 0.009 0.000 1.730 239 W HN 0.021 nan 8.180 nan 0.000 0.253 240 T N -1.776 112.916 114.554 0.230 0.000 2.943 240 T HA 0.437 4.787 4.350 -0.000 0.000 0.284 240 T C 0.043 174.784 174.700 0.069 0.000 1.015 240 T CA -0.935 61.239 62.100 0.124 0.000 1.042 240 T CB 2.046 70.972 68.868 0.097 0.000 1.055 240 T HN -0.146 nan 8.240 nan 0.000 0.500 241 V N 2.843 122.792 119.914 0.057 0.000 2.843 241 V HA 0.173 4.293 4.120 -0.000 0.000 0.305 241 V C 0.815 176.925 176.094 0.025 0.000 1.065 241 V CA 0.001 62.326 62.300 0.041 0.000 1.116 241 V CB 0.831 32.693 31.823 0.064 0.000 0.968 241 V HN 1.077 nan 8.190 nan 0.000 0.487 242 Q N 5.198 125.002 119.800 0.006 0.000 2.715 242 Q HA 0.339 4.679 4.340 -0.000 0.000 0.399 242 Q C -2.248 173.755 176.000 0.005 0.000 1.017 242 Q CA -1.530 54.270 55.803 -0.005 0.000 1.077 242 Q CB -0.012 28.701 28.738 -0.041 0.000 1.350 242 Q HN 0.544 nan 8.270 nan 0.000 0.421 243 P HA -0.115 nan 4.420 nan 0.000 0.249 243 P C -0.035 177.252 177.300 -0.021 0.000 1.140 243 P CA 0.252 63.373 63.100 0.035 0.000 0.803 243 P CB 0.105 31.835 31.700 0.049 0.000 0.745 244 I N 2.721 123.233 120.570 -0.095 0.000 2.588 244 I HA 0.239 4.409 4.170 -0.000 0.000 0.283 244 I C -0.010 176.016 176.117 -0.152 0.000 1.119 244 I CA -0.557 60.631 61.300 -0.187 0.000 1.419 244 I CB 0.233 37.984 38.000 -0.415 0.000 1.394 244 I HN -0.013 nan 8.210 nan 0.000 0.562 245 V N 6.018 125.882 119.914 -0.084 0.000 3.096 245 V HA 0.497 4.617 4.120 -0.000 0.000 0.319 245 V C 0.619 176.724 176.094 0.017 0.000 1.103 245 V CA -1.033 61.259 62.300 -0.013 0.000 1.016 245 V CB 2.058 33.890 31.823 0.015 0.000 1.090 245 V HN 0.673 nan 8.190 nan 0.000 0.449 246 L N 2.734 124.005 121.223 0.080 0.000 2.439 246 L HA 0.481 4.821 4.340 -0.000 0.000 0.261 246 L C -2.159 174.799 176.870 0.147 0.000 1.153 246 L CA -1.519 53.397 54.840 0.126 0.000 0.808 246 L CB 0.296 42.442 42.059 0.146 0.000 1.126 246 L HN 0.442 nan 8.230 nan 0.000 0.460 247 P HA 0.160 nan 4.420 nan 0.000 0.285 247 P C -1.114 176.378 177.300 0.320 0.000 1.259 247 P CA -0.402 62.839 63.100 0.236 0.000 0.794 247 P CB 1.447 33.311 31.700 0.273 0.000 0.940 248 E N 2.895 123.168 120.200 0.121 0.000 2.200 248 E HA 0.238 4.588 4.350 -0.000 0.000 0.283 248 E C -0.745 175.693 176.600 -0.269 0.000 1.015 248 E CA -0.524 55.888 56.400 0.020 0.000 0.819 248 E CB 0.628 30.327 29.700 -0.001 0.000 1.081 248 E HN 0.315 nan 8.360 nan 0.000 0.397 249 K N 3.591 123.560 120.400 -0.718 0.000 2.464 249 K HA 0.169 4.489 4.320 -0.000 0.000 0.253 249 K C -0.243 175.800 176.600 -0.928 0.000 0.933 249 K CA -0.770 54.881 56.287 -1.060 0.000 0.801 249 K CB 1.690 33.082 32.500 -1.847 0.000 1.271 249 K HN 0.477 nan 8.250 nan 0.000 0.430 250 D N 0.642 120.720 120.400 -0.536 0.000 2.084 250 D HA -0.107 4.533 4.640 -0.000 0.000 0.199 250 D C 0.499 176.601 176.300 -0.330 0.000 0.981 250 D CA 1.217 55.018 54.000 -0.332 0.000 0.841 250 D CB -0.029 40.650 40.800 -0.202 0.000 0.997 250 D HN 0.457 nan 8.370 nan 0.000 0.454 251 S N -0.503 115.027 115.700 -0.285 0.000 2.422 251 S HA 0.394 4.864 4.470 -0.000 0.000 0.308 251 S C -0.908 173.663 174.600 -0.049 0.000 1.097 251 S CA -0.911 57.214 58.200 -0.125 0.000 1.099 251 S CB 0.406 63.574 63.200 -0.052 0.000 0.976 251 S HN 0.245 nan 8.310 nan 0.000 0.471 252 W N 2.821 124.126 121.300 0.010 0.000 2.294 252 W HA 0.392 5.052 4.660 -0.000 0.000 0.314 252 W C 0.811 177.336 176.519 0.011 0.000 1.044 252 W CA -0.902 56.450 57.345 0.012 0.000 1.284 252 W CB 1.723 31.191 29.460 0.013 0.000 1.231 252 W HN 0.801 nan 8.180 nan 0.000 0.419 253 T N -1.091 113.638 114.554 0.292 0.000 2.881 253 T HA 0.182 4.532 4.350 -0.000 0.000 0.278 253 T C 0.957 175.710 174.700 0.089 0.000 0.982 253 T CA -0.755 61.434 62.100 0.149 0.000 0.989 253 T CB 1.513 70.449 68.868 0.113 0.000 1.058 253 T HN 0.179 nan 8.240 nan 0.000 0.529 254 V N 1.791 121.737 119.914 0.053 0.000 2.252 254 V HA -0.230 3.890 4.120 -0.000 0.000 0.249 254 V C 2.993 179.092 176.094 0.008 0.000 1.056 254 V CA 2.368 64.680 62.300 0.020 0.000 1.022 254 V CB -1.179 30.655 31.823 0.018 0.000 0.641 254 V HN 1.020 nan 8.190 nan 0.000 0.445 255 N N 0.432 119.147 118.700 0.024 0.000 2.011 255 N HA -0.255 4.484 4.740 -0.000 0.000 0.199 255 N C 1.625 177.143 175.510 0.012 0.000 1.047 255 N CA 2.488 55.551 53.050 0.021 0.000 0.863 255 N CB -0.515 37.993 38.487 0.036 0.000 1.056 255 N HN 0.511 nan 8.380 nan 0.000 0.427 256 D N 1.119 121.544 120.400 0.042 0.000 2.127 256 D HA -0.217 4.423 4.640 -0.000 0.000 0.190 256 D C 1.975 178.200 176.300 -0.126 0.000 1.000 256 D CA 1.291 55.311 54.000 0.033 0.000 0.839 256 D CB -0.564 40.358 40.800 0.204 0.000 0.955 256 D HN 0.482 nan 8.370 nan 0.000 0.446 257 I N 0.628 121.085 120.570 -0.189 0.000 2.423 257 I HA -0.305 3.865 4.170 -0.000 0.000 0.254 257 I C 2.212 178.227 176.117 -0.170 0.000 1.151 257 I CA 1.143 62.263 61.300 -0.300 0.000 1.421 257 I CB 0.015 37.864 38.000 -0.253 0.000 1.079 257 I HN 0.031 nan 8.210 nan 0.000 0.431 258 Q N 0.911 120.657 119.800 -0.091 0.000 1.967 258 Q HA -0.243 4.097 4.340 -0.000 0.000 0.202 258 Q C 2.200 178.175 176.000 -0.043 0.000 0.985 258 Q CA 2.091 57.862 55.803 -0.053 0.000 0.839 258 Q CB -0.142 28.582 28.738 -0.024 0.000 0.906 258 Q HN 0.538 nan 8.270 nan 0.000 0.423 259 K N 0.560 120.943 120.400 -0.028 0.000 2.044 259 K HA -0.217 4.103 4.320 -0.000 0.000 0.210 259 K C 2.161 178.757 176.600 -0.007 0.000 1.049 259 K CA 1.373 57.658 56.287 -0.004 0.000 0.927 259 K CB -0.478 32.031 32.500 0.014 0.000 0.713 259 K HN 0.105 nan 8.250 nan 0.000 0.443 260 L N 1.483 122.672 121.223 -0.057 0.000 2.043 260 L HA -0.185 4.154 4.340 -0.000 0.000 0.212 260 L C 2.025 178.871 176.870 -0.040 0.000 1.075 260 L CA 1.634 56.433 54.840 -0.068 0.000 0.752 260 L CB -0.441 41.481 42.059 -0.227 0.000 0.891 260 L HN -0.058 nan 8.230 nan 0.000 0.432 261 V N 0.328 120.204 119.914 -0.065 0.000 2.626 261 V HA -0.136 3.984 4.120 -0.000 0.000 0.252 261 V C 2.528 178.612 176.094 -0.016 0.000 1.067 261 V CA 1.443 63.716 62.300 -0.046 0.000 1.081 261 V CB -1.599 30.193 31.823 -0.053 0.000 0.686 261 V HN 0.661 nan 8.190 nan 0.000 0.468 262 G N 0.198 108.999 108.800 0.001 0.000 2.454 262 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.214 262 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.214 262 G C 1.573 176.501 174.900 0.047 0.000 1.217 262 G CA 0.375 45.490 45.100 0.025 0.000 0.799 262 G HN 0.355 nan 8.290 nan 0.000 0.538 263 K N 0.619 121.070 120.400 0.084 0.000 2.107 263 K HA -0.105 4.215 4.320 -0.000 0.000 0.211 263 K C 2.498 179.079 176.600 -0.032 0.000 1.049 263 K CA 0.909 57.286 56.287 0.150 0.000 0.927 263 K CB -0.931 31.784 32.500 0.357 0.000 0.714 263 K HN 0.356 nan 8.250 nan 0.000 0.452 264 L N 1.328 122.562 121.223 0.019 0.000 2.017 264 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 264 L C 2.454 179.259 176.870 -0.109 0.000 1.073 264 L CA 1.130 55.952 54.840 -0.030 0.000 0.745 264 L CB -0.513 41.555 42.059 0.015 0.000 0.894 264 L HN 0.282 nan 8.230 nan 0.000 0.432 265 N N -0.754 117.902 118.700 -0.073 0.000 2.289 265 N HA -0.232 4.507 4.740 -0.000 0.000 0.184 265 N C 1.729 177.146 175.510 -0.155 0.000 1.016 265 N CA 1.160 54.154 53.050 -0.093 0.000 0.872 265 N CB -0.037 38.422 38.487 -0.047 0.000 0.973 265 N HN 0.404 nan 8.380 nan 0.000 0.433 266 W N 1.455 122.562 121.300 -0.321 0.000 2.523 266 W HA 0.190 4.850 4.660 -0.000 0.000 0.278 266 W C 2.320 178.469 176.519 -0.616 0.000 1.236 266 W CA 1.233 58.340 57.345 -0.397 0.000 1.306 266 W CB -0.243 28.976 29.460 -0.402 0.000 1.101 266 W HN 0.058 nan 8.180 nan 0.000 0.577 267 A N 0.256 122.684 122.820 -0.653 0.000 1.908 267 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 267 A C 2.012 179.346 177.584 -0.418 0.000 1.181 267 A CA 2.435 54.011 52.037 -0.769 0.000 0.627 267 A CB -1.527 17.140 19.000 -0.555 0.000 0.818 267 A HN 0.336 nan 8.150 nan 0.000 0.445 268 S N -0.352 115.161 115.700 -0.311 0.000 2.520 268 S HA -0.234 4.236 4.470 -0.000 0.000 0.249 268 S C 1.488 175.871 174.600 -0.362 0.000 0.983 268 S CA 1.453 59.515 58.200 -0.229 0.000 0.958 268 S CB -0.530 62.559 63.200 -0.185 0.000 0.750 268 S HN 0.731 nan 8.310 nan 0.000 0.527 269 Q N -0.136 119.294 119.800 -0.617 0.000 2.424 269 Q HA 0.310 4.650 4.340 -0.000 0.000 0.204 269 Q C 1.557 177.158 176.000 -0.665 0.000 0.933 269 Q CA 0.659 55.932 55.803 -0.883 0.000 0.929 269 Q CB -0.055 27.724 28.738 -1.598 0.000 1.037 269 Q HN 0.683 nan 8.270 nan 0.000 0.511 270 I N -1.687 118.633 120.570 -0.417 0.000 3.883 270 I HA 0.026 4.196 4.170 -0.000 0.000 0.305 270 I C -0.440 175.510 176.117 -0.278 0.000 1.247 270 I CA 0.183 61.295 61.300 -0.313 0.000 1.350 270 I CB 0.745 38.486 38.000 -0.430 0.000 1.194 270 I HN -0.028 nan 8.210 nan 0.000 0.441 271 Y N 2.108 122.391 120.300 -0.029 0.000 2.402 271 Y HA 0.341 4.891 4.550 -0.000 0.000 0.325 271 Y C -1.958 173.909 175.900 -0.056 0.000 1.009 271 Y CA -3.129 54.973 58.100 0.003 0.000 1.278 271 Y CB 0.377 38.868 38.460 0.051 0.000 1.105 271 Y HN -0.122 nan 8.280 nan 0.000 0.476 272 P HA -0.024 nan 4.420 nan 0.000 0.229 272 P C 1.247 178.558 177.300 0.018 0.000 1.160 272 P CA 0.939 64.038 63.100 -0.002 0.000 0.777 272 P CB 0.401 32.088 31.700 -0.022 0.000 0.814 273 G N 0.114 108.948 108.800 0.057 0.000 2.882 273 G HA2 0.055 4.015 3.960 -0.000 0.000 0.206 273 G HA3 0.055 4.015 3.960 -0.000 0.000 0.206 273 G C 0.676 175.587 174.900 0.018 0.000 1.155 273 G CA -0.162 44.956 45.100 0.030 0.000 0.800 273 G HN 0.255 nan 8.290 nan 0.000 0.524 274 I N 0.261 120.846 120.570 0.025 0.000 2.440 274 I HA 0.362 4.532 4.170 -0.000 0.000 0.294 274 I C -0.062 176.050 176.117 -0.008 0.000 0.995 274 I CA -0.369 60.940 61.300 0.016 0.000 1.306 274 I CB 1.640 39.663 38.000 0.038 0.000 1.407 274 I HN -0.046 nan 8.210 nan 0.000 0.501 275 K N 4.013 124.408 120.400 -0.008 0.000 2.443 275 K HA 0.546 4.866 4.320 -0.000 0.000 0.251 275 K C 0.061 176.651 176.600 -0.018 0.000 0.972 275 K CA -0.660 55.616 56.287 -0.017 0.000 0.833 275 K CB 2.825 35.316 32.500 -0.014 0.000 1.317 275 K HN 0.467 nan 8.250 nan 0.000 0.441 276 V N -2.441 117.458 119.914 -0.025 0.000 3.165 276 V HA -0.012 4.108 4.120 -0.000 0.000 0.231 276 V C 1.592 177.669 176.094 -0.028 0.000 1.365 276 V CA -0.186 62.097 62.300 -0.028 0.000 1.286 276 V CB -0.136 31.667 31.823 -0.034 0.000 1.081 276 V HN 0.752 nan 8.190 nan 0.000 0.477 277 R N 1.963 122.448 120.500 -0.026 0.000 2.346 277 R HA -0.432 3.908 4.340 -0.000 0.000 0.244 277 R C 2.072 178.359 176.300 -0.021 0.000 1.074 277 R CA 2.862 58.949 56.100 -0.023 0.000 0.910 277 R CB -1.838 28.450 30.300 -0.019 0.000 0.970 277 R HN 0.759 nan 8.270 nan 0.000 0.432 278 Q N 0.488 120.276 119.800 -0.019 0.000 2.167 278 Q HA 0.035 4.375 4.340 -0.000 0.000 0.202 278 Q C 2.375 178.361 176.000 -0.023 0.000 0.970 278 Q CA 1.087 56.881 55.803 -0.016 0.000 0.855 278 Q CB 0.034 28.766 28.738 -0.011 0.000 0.911 278 Q HN 0.516 nan 8.270 nan 0.000 0.438 279 L N -0.180 121.023 121.223 -0.033 0.000 2.068 279 L HA -0.114 4.226 4.340 -0.000 0.000 0.204 279 L C 2.567 179.404 176.870 -0.055 0.000 1.076 279 L CA 1.269 56.077 54.840 -0.053 0.000 0.753 279 L CB -0.303 41.713 42.059 -0.072 0.000 0.910 279 L HN 0.366 nan 8.230 nan 0.000 0.439 280 S N 0.506 116.178 115.700 -0.047 0.000 2.370 280 S HA -0.287 4.183 4.470 -0.000 0.000 0.226 280 S C 1.888 176.469 174.600 -0.031 0.000 1.033 280 S CA 1.511 59.686 58.200 -0.041 0.000 1.011 280 S CB -0.665 62.514 63.200 -0.034 0.000 0.852 280 S HN 0.564 nan 8.310 nan 0.000 0.457 281 K N 0.715 121.101 120.400 -0.025 0.000 2.360 281 K HA -0.016 4.304 4.320 -0.000 0.000 0.201 281 K C 1.765 178.355 176.600 -0.016 0.000 1.046 281 K CA 1.190 57.466 56.287 -0.017 0.000 0.940 281 K CB -0.551 31.941 32.500 -0.014 0.000 0.748 281 K HN 0.416 nan 8.250 nan 0.000 0.465 282 L N 1.060 122.270 121.223 -0.022 0.000 2.627 282 L HA 0.174 4.514 4.340 -0.000 0.000 0.233 282 L C 1.094 177.953 176.870 -0.019 0.000 1.144 282 L CA 0.784 55.613 54.840 -0.018 0.000 0.892 282 L CB 0.094 42.138 42.059 -0.025 0.000 1.039 282 L HN 0.251 nan 8.230 nan 0.000 0.442 283 L N -2.361 118.849 121.223 -0.021 0.000 2.717 283 L HA 0.198 4.538 4.340 -0.000 0.000 0.239 283 L C 2.123 178.986 176.870 -0.011 0.000 1.086 283 L CA -0.206 54.623 54.840 -0.018 0.000 0.897 283 L CB -0.070 41.973 42.059 -0.026 0.000 1.214 283 L HN 0.065 nan 8.230 nan 0.000 0.508 284 R N 1.711 122.205 120.500 -0.011 0.000 2.204 284 R HA -0.123 4.217 4.340 -0.000 0.000 0.253 284 R C 1.165 177.462 176.300 -0.004 0.000 1.172 284 R CA 1.199 57.295 56.100 -0.008 0.000 0.994 284 R CB -0.638 29.658 30.300 -0.007 0.000 0.874 284 R HN 0.338 nan 8.270 nan 0.000 0.462 285 G N -2.007 106.791 108.800 -0.003 0.000 2.653 285 G HA2 0.167 4.127 3.960 -0.000 0.000 0.265 285 G HA3 0.167 4.127 3.960 -0.000 0.000 0.265 285 G C -0.317 174.584 174.900 0.001 0.000 1.237 285 G CA 0.136 45.236 45.100 0.000 0.000 0.946 285 G HN 0.333 nan 8.290 nan 0.000 0.522 286 T N -1.859 112.696 114.554 0.003 0.000 3.327 286 T HA 0.399 4.749 4.350 -0.000 0.000 0.244 286 T C 0.289 174.992 174.700 0.006 0.000 1.074 286 T CA -0.626 61.477 62.100 0.004 0.000 1.156 286 T CB -0.309 68.561 68.868 0.004 0.000 1.087 286 T HN 0.415 nan 8.240 nan 0.000 0.575 287 K N 1.141 121.545 120.400 0.007 0.000 2.138 287 K HA 0.681 5.001 4.320 -0.000 0.000 0.251 287 K C 1.060 177.666 176.600 0.011 0.000 1.015 287 K CA -0.679 55.614 56.287 0.009 0.000 0.917 287 K CB 0.522 33.028 32.500 0.011 0.000 1.021 287 K HN 0.461 nan 8.250 nan 0.000 0.485 288 A N 1.088 123.916 122.820 0.013 0.000 2.339 288 A HA 0.039 4.359 4.320 -0.000 0.000 0.272 288 A C 1.005 178.599 177.584 0.016 0.000 1.182 288 A CA 0.313 52.359 52.037 0.014 0.000 0.819 288 A CB -0.080 18.929 19.000 0.015 0.000 1.115 288 A HN 0.738 nan 8.150 nan 0.000 0.512 289 L N -1.825 119.409 121.223 0.018 0.000 2.425 289 L HA 0.008 4.348 4.340 -0.000 0.000 0.215 289 L C 2.203 179.090 176.870 0.028 0.000 1.065 289 L CA 1.000 55.853 54.840 0.021 0.000 0.842 289 L CB -0.254 41.816 42.059 0.019 0.000 1.033 289 L HN 0.799 nan 8.230 nan 0.000 0.474 290 T N -0.677 113.893 114.554 0.027 0.000 3.113 290 T HA -0.100 4.250 4.350 -0.000 0.000 0.263 290 T C 0.711 175.432 174.700 0.036 0.000 1.143 290 T CA 0.317 62.436 62.100 0.032 0.000 1.090 290 T CB -0.224 68.659 68.868 0.025 0.000 0.922 290 T HN 0.211 nan 8.240 nan 0.000 0.521 291 E N 1.720 121.941 120.200 0.034 0.000 2.344 291 E HA 0.198 4.548 4.350 -0.000 0.000 0.270 291 E C -0.563 176.068 176.600 0.052 0.000 1.021 291 E CA -0.362 56.060 56.400 0.037 0.000 0.887 291 E CB 0.605 30.323 29.700 0.030 0.000 0.997 291 E HN 0.013 nan 8.360 nan 0.000 0.429 292 V N 6.224 126.172 119.914 0.056 0.000 2.834 292 V HA 0.300 4.420 4.120 -0.000 0.000 0.301 292 V C 0.591 176.730 176.094 0.075 0.000 1.066 292 V CA -0.089 62.258 62.300 0.079 0.000 1.052 292 V CB 0.805 32.669 31.823 0.069 0.000 1.021 292 V HN 0.614 nan 8.190 nan 0.000 0.480 293 I N 1.841 122.471 120.570 0.101 0.000 3.264 293 I HA 0.819 4.989 4.170 -0.000 0.000 0.315 293 I C -2.757 173.421 176.117 0.101 0.000 1.154 293 I CA -2.254 59.095 61.300 0.081 0.000 0.962 293 I CB 2.597 40.631 38.000 0.057 0.000 1.265 293 I HN 0.477 nan 8.210 nan 0.000 0.463 294 P HA 0.365 nan 4.420 nan 0.000 0.285 294 P C -0.403 176.944 177.300 0.078 0.000 1.269 294 P CA -0.680 62.467 63.100 0.078 0.000 0.844 294 P CB 1.894 33.624 31.700 0.052 0.000 1.094 295 L N -0.207 121.070 121.223 0.090 0.000 2.425 295 L HA 0.540 4.880 4.340 -0.000 0.000 0.225 295 L C -0.166 176.730 176.870 0.044 0.000 1.222 295 L CA -0.046 54.841 54.840 0.079 0.000 0.832 295 L CB -0.524 41.587 42.059 0.086 0.000 1.238 295 L HN 0.321 nan 8.230 nan 0.000 0.533 296 T N -1.557 113.017 114.554 0.033 0.000 2.843 296 T HA 0.159 4.509 4.350 -0.000 0.000 0.302 296 T C 0.239 174.950 174.700 0.019 0.000 1.232 296 T CA -0.005 62.107 62.100 0.021 0.000 1.009 296 T CB 1.874 70.748 68.868 0.010 0.000 1.254 296 T HN 0.877 nan 8.240 nan 0.000 0.504 297 E N 1.127 121.335 120.200 0.014 0.000 2.520 297 E HA -0.337 4.013 4.350 -0.000 0.000 0.248 297 E C 0.628 177.236 176.600 0.014 0.000 0.958 297 E CA 2.615 59.022 56.400 0.012 0.000 1.105 297 E CB -0.067 29.638 29.700 0.008 0.000 1.086 297 E HN 0.731 nan 8.360 nan 0.000 0.523 298 E N -0.546 119.660 120.200 0.010 0.000 2.465 298 E HA 0.226 4.576 4.350 -0.000 0.000 0.195 298 E C 1.341 177.948 176.600 0.012 0.000 1.028 298 E CA 0.271 56.678 56.400 0.011 0.000 0.899 298 E CB 0.751 30.455 29.700 0.007 0.000 1.032 298 E HN 0.397 nan 8.360 nan 0.000 0.468 299 A N 2.062 124.890 122.820 0.013 0.000 1.873 299 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 299 A C 2.105 179.704 177.584 0.025 0.000 1.193 299 A CA 1.279 53.322 52.037 0.009 0.000 0.629 299 A CB -0.194 18.810 19.000 0.007 0.000 0.826 299 A HN 0.062 nan 8.150 nan 0.000 0.447 300 E N -0.533 119.692 120.200 0.042 0.000 2.204 300 E HA -0.113 4.237 4.350 -0.000 0.000 0.194 300 E C 1.924 178.552 176.600 0.046 0.000 0.989 300 E CA 0.649 57.086 56.400 0.061 0.000 0.824 300 E CB -0.273 29.465 29.700 0.065 0.000 0.756 300 E HN 0.679 nan 8.360 nan 0.000 0.477 301 L N 0.749 121.991 121.223 0.031 0.000 2.217 301 L HA -0.123 4.217 4.340 -0.000 0.000 0.211 301 L C 1.961 178.843 176.870 0.020 0.000 1.107 301 L CA 1.014 55.867 54.840 0.022 0.000 0.783 301 L CB 0.183 42.251 42.059 0.015 0.000 0.919 301 L HN -0.054 nan 8.230 nan 0.000 0.442 302 E N -0.403 119.808 120.200 0.018 0.000 2.102 302 E HA -0.123 4.227 4.350 -0.000 0.000 0.190 302 E C 1.967 178.580 176.600 0.022 0.000 0.971 302 E CA 0.553 56.960 56.400 0.013 0.000 0.821 302 E CB -0.297 29.404 29.700 0.002 0.000 0.777 302 E HN 0.292 nan 8.360 nan 0.000 0.460 303 L N 0.852 122.093 121.223 0.031 0.000 2.261 303 L HA -0.074 4.266 4.340 -0.000 0.000 0.216 303 L C 1.841 178.749 176.870 0.063 0.000 1.114 303 L CA 1.641 56.512 54.840 0.051 0.000 0.777 303 L CB -0.369 41.741 42.059 0.085 0.000 0.910 303 L HN 0.042 nan 8.230 nan 0.000 0.440 304 A N -1.219 121.631 122.820 0.050 0.000 1.973 304 A HA 0.009 4.329 4.320 -0.000 0.000 0.210 304 A C 2.095 179.694 177.584 0.026 0.000 1.200 304 A CA 0.733 52.795 52.037 0.042 0.000 0.707 304 A CB -0.351 18.672 19.000 0.039 0.000 0.862 304 A HN 0.458 nan 8.150 nan 0.000 0.461 305 E N 1.562 121.774 120.200 0.019 0.000 2.023 305 E HA -0.225 4.125 4.350 -0.000 0.000 0.196 305 E C 1.598 178.200 176.600 0.003 0.000 1.003 305 E CA 2.153 58.558 56.400 0.008 0.000 0.809 305 E CB -0.430 29.273 29.700 0.005 0.000 0.755 305 E HN 0.479 nan 8.360 nan 0.000 0.449 306 N N 0.425 119.131 118.700 0.011 0.000 2.058 306 N HA -0.163 4.577 4.740 -0.000 0.000 0.191 306 N C 1.873 177.391 175.510 0.014 0.000 1.037 306 N CA 1.420 54.477 53.050 0.012 0.000 0.848 306 N CB -0.549 37.958 38.487 0.033 0.000 1.021 306 N HN 0.177 nan 8.380 nan 0.000 0.422 307 R N 0.617 121.139 120.500 0.036 0.000 2.267 307 R HA -0.216 4.124 4.340 -0.000 0.000 0.259 307 R C 1.780 178.089 176.300 0.014 0.000 1.192 307 R CA 1.470 57.596 56.100 0.043 0.000 1.013 307 R CB 0.043 30.376 30.300 0.055 0.000 0.877 307 R HN 0.260 nan 8.270 nan 0.000 0.474 308 E N 0.625 120.822 120.200 -0.005 0.000 2.035 308 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 308 E C 1.656 178.217 176.600 -0.065 0.000 0.966 308 E CA 1.050 57.436 56.400 -0.023 0.000 0.823 308 E CB -0.569 29.121 29.700 -0.017 0.000 0.791 308 E HN 0.294 nan 8.360 nan 0.000 0.459 309 I N 0.657 121.176 120.570 -0.085 0.000 2.479 309 I HA -0.206 3.963 4.170 -0.000 0.000 0.258 309 I C 1.973 177.891 176.117 -0.332 0.000 1.165 309 I CA 1.099 62.303 61.300 -0.160 0.000 1.422 309 I CB 0.028 37.951 38.000 -0.129 0.000 1.087 309 I HN 0.304 nan 8.210 nan 0.000 0.441 310 L N 0.068 121.147 121.223 -0.239 0.000 2.591 310 L HA 0.018 4.358 4.340 -0.000 0.000 0.228 310 L C 1.706 178.522 176.870 -0.090 0.000 1.133 310 L CA 0.510 55.202 54.840 -0.246 0.000 0.880 310 L CB -0.280 41.796 42.059 0.028 0.000 1.033 310 L HN 0.096 nan 8.230 nan 0.000 0.450 311 K N 0.326 120.680 120.400 -0.076 0.000 2.374 311 K HA 0.114 4.434 4.320 -0.000 0.000 0.202 311 K C -0.011 176.582 176.600 -0.012 0.000 1.040 311 K CA -0.151 56.128 56.287 -0.013 0.000 1.085 311 K CB 0.547 33.047 32.500 -0.001 0.000 0.873 311 K HN 0.431 nan 8.250 nan 0.000 0.539 312 E N 1.768 121.935 120.200 -0.054 0.000 2.183 312 E HA 0.331 4.681 4.350 -0.000 0.000 0.271 312 E C -2.603 174.009 176.600 0.020 0.000 0.919 312 E CA -2.361 54.028 56.400 -0.019 0.000 0.781 312 E CB 1.255 30.931 29.700 -0.039 0.000 1.140 312 E HN -0.126 nan 8.360 nan 0.000 0.402 313 P HA -0.041 nan 4.420 nan 0.000 0.268 313 P C -0.125 177.290 177.300 0.193 0.000 1.205 313 P CA -0.408 62.788 63.100 0.160 0.000 0.771 313 P CB 1.193 32.965 31.700 0.120 0.000 0.858 314 V N 4.781 124.881 119.914 0.309 0.000 2.686 314 V HA 0.137 4.257 4.120 -0.000 0.000 0.295 314 V C 0.729 176.966 176.094 0.239 0.000 1.055 314 V CA -0.251 62.249 62.300 0.333 0.000 1.050 314 V CB 0.055 32.128 31.823 0.417 0.000 0.984 314 V HN 0.791 nan 8.190 nan 0.000 0.482 315 H N 4.476 123.602 119.070 0.093 0.000 2.490 315 H HA 0.514 5.070 4.556 -0.000 0.000 0.354 315 H C 0.923 176.291 175.328 0.066 0.000 1.365 315 H CA -0.493 55.588 56.048 0.055 0.000 1.413 315 H CB 1.111 30.928 29.762 0.091 0.000 1.631 315 H HN 1.229 nan 8.280 nan 0.000 0.607 316 G N -0.355 108.377 108.800 -0.112 0.000 2.205 316 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.261 316 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.261 316 G C -0.036 174.879 174.900 0.025 0.000 0.980 316 G CA 0.303 45.384 45.100 -0.031 0.000 0.632 316 G HN 0.670 nan 8.290 nan 0.000 0.533 317 V N 1.507 121.293 119.914 -0.213 0.000 2.339 317 V HA 0.620 4.739 4.120 -0.000 0.000 0.261 317 V C 0.019 175.856 176.094 -0.427 0.000 1.058 317 V CA -0.449 61.753 62.300 -0.163 0.000 0.897 317 V CB -0.214 31.570 31.823 -0.064 0.000 1.052 317 V HN 0.272 nan 8.190 nan 0.000 0.480 318 Y N 2.606 122.977 120.300 0.118 0.000 2.598 318 Y HA 0.512 5.062 4.550 -0.000 0.000 0.340 318 Y C -0.391 175.630 175.900 0.202 0.000 1.038 318 Y CA -1.252 56.941 58.100 0.155 0.000 1.100 318 Y CB 1.752 40.272 38.460 0.101 0.000 1.281 318 Y HN 0.544 nan 8.280 nan 0.000 0.488 319 Y N 2.388 122.861 120.300 0.289 0.000 2.477 319 Y HA 0.241 4.791 4.550 -0.000 0.000 0.349 319 Y C -0.374 175.618 175.900 0.152 0.000 0.977 319 Y CA -1.259 56.971 58.100 0.216 0.000 1.214 319 Y CB 0.119 38.778 38.460 0.330 0.000 1.124 319 Y HN 0.491 nan 8.280 nan 0.000 0.521 320 D N 8.624 128.754 120.400 -0.450 0.000 2.336 320 D HA 0.181 4.821 4.640 -0.000 0.000 0.249 320 D C -2.186 173.619 176.300 -0.824 0.000 1.213 320 D CA -2.137 51.599 54.000 -0.440 0.000 0.870 320 D CB 1.769 42.441 40.800 -0.214 0.000 1.076 320 D HN 0.377 nan 8.370 nan 0.000 0.483 321 P HA 0.008 nan 4.420 nan 0.000 0.249 321 P C 0.920 178.097 177.300 -0.205 0.000 1.241 321 P CA 0.303 63.121 63.100 -0.470 0.000 0.781 321 P CB 0.227 31.854 31.700 -0.121 0.000 1.088 322 S N -2.101 113.480 115.700 -0.199 0.000 2.503 322 S HA 0.132 4.602 4.470 -0.000 0.000 0.217 322 S C 0.880 175.424 174.600 -0.094 0.000 0.999 322 S CA 0.095 58.231 58.200 -0.106 0.000 0.914 322 S CB -0.276 62.873 63.200 -0.086 0.000 0.782 322 S HN 0.021 nan 8.310 nan 0.000 0.520 323 K N 1.032 121.349 120.400 -0.137 0.000 2.210 323 K HA 0.458 4.778 4.320 -0.000 0.000 0.236 323 K C -1.005 175.545 176.600 -0.083 0.000 1.016 323 K CA -0.856 55.374 56.287 -0.095 0.000 0.913 323 K CB 0.498 32.943 32.500 -0.092 0.000 1.141 323 K HN 0.179 nan 8.250 nan 0.000 0.462 324 D N 0.824 121.190 120.400 -0.058 0.000 2.332 324 D HA 0.294 4.934 4.640 -0.000 0.000 0.252 324 D C -0.204 176.039 176.300 -0.095 0.000 1.050 324 D CA -0.376 53.586 54.000 -0.064 0.000 0.970 324 D CB 1.058 41.828 40.800 -0.051 0.000 1.141 324 D HN 0.175 nan 8.370 nan 0.000 0.485 325 L N 1.115 122.240 121.223 -0.163 0.000 2.289 325 L HA 0.434 4.774 4.340 -0.000 0.000 0.285 325 L C -0.078 176.622 176.870 -0.284 0.000 1.049 325 L CA -0.537 54.141 54.840 -0.271 0.000 0.804 325 L CB 0.927 42.724 42.059 -0.437 0.000 1.195 325 L HN 0.122 nan 8.230 nan 0.000 0.428 326 I N 3.209 123.594 120.570 -0.308 0.000 2.382 326 I HA 0.443 4.613 4.170 -0.000 0.000 0.285 326 I C -0.014 175.678 176.117 -0.707 0.000 1.007 326 I CA -0.375 60.691 61.300 -0.392 0.000 1.142 326 I CB 1.794 39.724 38.000 -0.118 0.000 1.289 326 I HN 0.598 nan 8.210 nan 0.000 0.453 327 A N 6.477 128.891 122.820 -0.677 0.000 2.260 327 A HA 0.572 4.892 4.320 -0.000 0.000 0.314 327 A C -0.288 177.066 177.584 -0.383 0.000 1.257 327 A CA -0.493 51.160 52.037 -0.639 0.000 0.871 327 A CB 0.499 18.927 19.000 -0.952 0.000 1.166 327 A HN 0.711 nan 8.150 nan 0.000 0.522 328 E N 1.800 121.830 120.200 -0.283 0.000 2.204 328 E HA 0.568 4.918 4.350 -0.000 0.000 0.276 328 E C -1.150 175.464 176.600 0.022 0.000 0.974 328 E CA -0.367 55.978 56.400 -0.092 0.000 0.815 328 E CB 2.026 31.692 29.700 -0.056 0.000 1.119 328 E HN 0.617 nan 8.360 nan 0.000 0.393 329 I N 3.161 123.786 120.570 0.091 0.000 2.466 329 I HA 0.127 4.297 4.170 -0.000 0.000 0.289 329 I C -0.529 175.704 176.117 0.193 0.000 1.026 329 I CA -0.793 60.608 61.300 0.168 0.000 1.078 329 I CB 1.652 39.752 38.000 0.167 0.000 1.249 329 I HN 0.353 nan 8.210 nan 0.000 0.429 330 Q N 6.416 126.341 119.800 0.210 0.000 2.353 330 Q HA 0.419 4.759 4.340 -0.000 0.000 0.268 330 Q C -1.121 174.980 176.000 0.168 0.000 1.045 330 Q CA -1.013 54.893 55.803 0.173 0.000 0.811 330 Q CB 2.715 31.506 28.738 0.089 0.000 1.305 330 Q HN 0.530 nan 8.270 nan 0.000 0.447 331 K N 2.030 122.440 120.400 0.016 0.000 2.339 331 K HA 0.060 4.380 4.320 -0.000 0.000 0.286 331 K C 0.344 176.731 176.600 -0.354 0.000 1.050 331 K CA -0.023 55.967 56.287 -0.495 0.000 0.956 331 K CB 0.725 32.792 32.500 -0.721 0.000 0.990 331 K HN 0.538 nan 8.250 nan 0.000 0.475 332 Q N 2.258 121.807 119.800 -0.418 0.000 2.391 332 Q HA 0.151 4.491 4.340 -0.000 0.000 0.211 332 Q C 0.342 176.191 176.000 -0.251 0.000 0.908 332 Q CA 0.734 56.400 55.803 -0.230 0.000 0.920 332 Q CB 0.965 29.628 28.738 -0.126 0.000 1.056 332 Q HN 0.994 nan 8.270 nan 0.000 0.523 333 G N 1.253 109.818 108.800 -0.392 0.000 2.712 333 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.686 333 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.686 333 G C -0.741 174.049 174.900 -0.182 0.000 1.181 333 G CA -0.326 44.612 45.100 -0.270 0.000 0.762 333 G HN 0.182 nan 8.290 nan 0.000 0.641 334 Q N -1.076 118.646 119.800 -0.129 0.000 2.459 334 Q HA -0.068 4.272 4.340 -0.000 0.000 0.314 334 Q C 1.528 177.509 176.000 -0.032 0.000 1.432 334 Q CA 1.952 57.716 55.803 -0.066 0.000 0.823 334 Q CB -1.453 27.254 28.738 -0.052 0.000 1.124 334 Q HN 2.881 nan 8.270 nan 0.000 0.392 335 G N 0.174 108.976 108.800 0.003 0.000 2.203 335 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.263 335 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.263 335 G C -0.091 174.936 174.900 0.211 0.000 1.012 335 G CA 0.907 46.104 45.100 0.163 0.000 0.749 335 G HN 0.450 nan 8.290 nan 0.000 0.512 336 Q N -1.086 118.712 119.800 -0.003 0.000 2.325 336 Q HA 0.578 4.918 4.340 -0.000 0.000 0.270 336 Q C -0.992 174.967 176.000 -0.068 0.000 1.020 336 Q CA -0.898 54.950 55.803 0.076 0.000 0.785 336 Q CB 1.198 29.936 28.738 0.000 0.000 1.259 336 Q HN 0.340 nan 8.270 nan 0.000 0.452 337 W N 1.297 122.694 121.300 0.162 0.000 2.844 337 W HA 0.526 5.186 4.660 -0.000 0.000 0.340 337 W C -0.376 176.237 176.519 0.157 0.000 1.093 337 W CA -0.542 56.898 57.345 0.157 0.000 1.212 337 W CB 1.641 31.212 29.460 0.185 0.000 1.422 337 W HN 0.404 nan 8.180 nan 0.000 0.515 338 T N -0.123 114.619 114.554 0.313 0.000 2.932 338 T HA 0.816 5.166 4.350 -0.000 0.000 0.289 338 T C -1.236 173.572 174.700 0.180 0.000 1.039 338 T CA -0.847 61.338 62.100 0.142 0.000 1.024 338 T CB 1.775 70.641 68.868 -0.004 0.000 1.090 338 T HN 0.434 nan 8.240 nan 0.000 0.496 339 Y N -1.052 119.212 120.300 -0.060 0.000 2.597 339 Y HA 0.802 5.352 4.550 -0.000 0.000 0.340 339 Y C -1.545 174.238 175.900 -0.196 0.000 1.097 339 Y CA -1.470 56.568 58.100 -0.104 0.000 1.037 339 Y CB 1.607 40.056 38.460 -0.019 0.000 1.305 339 Y HN 0.474 nan 8.280 nan 0.000 0.463 340 Q N 2.666 122.468 119.800 0.002 0.000 2.304 340 Q HA 0.585 4.925 4.340 -0.000 0.000 0.270 340 Q C -1.393 174.485 176.000 -0.202 0.000 1.035 340 Q CA -0.466 55.270 55.803 -0.113 0.000 0.781 340 Q CB 2.763 31.397 28.738 -0.172 0.000 1.261 340 Q HN 0.756 nan 8.270 nan 0.000 0.444 341 I N 4.713 125.212 120.570 -0.118 0.000 2.328 341 I HA 0.419 4.589 4.170 -0.000 0.000 0.287 341 I C -0.878 175.095 176.117 -0.240 0.000 1.012 341 I CA -0.881 60.257 61.300 -0.270 0.000 1.195 341 I CB 0.130 38.082 38.000 -0.081 0.000 1.350 341 I HN 0.628 nan 8.210 nan 0.000 0.464 342 Y N 4.060 124.295 120.300 -0.108 0.000 2.965 342 Y HA 0.556 5.106 4.550 -0.000 0.000 0.310 342 Y C 0.084 175.916 175.900 -0.112 0.000 1.480 342 Y CA -1.365 56.687 58.100 -0.080 0.000 1.094 342 Y CB 0.767 39.204 38.460 -0.039 0.000 1.377 342 Y HN 0.394 nan 8.280 nan 0.000 0.514 343 Q N -1.017 119.000 119.800 0.362 0.000 2.123 343 Q HA 0.305 4.645 4.340 -0.000 0.000 0.244 343 Q C -0.947 175.074 176.000 0.035 0.000 0.769 343 Q CA 0.025 55.924 55.803 0.160 0.000 0.938 343 Q CB 1.686 30.450 28.738 0.043 0.000 1.170 343 Q HN 0.557 nan 8.270 nan 0.000 0.469 344 E N 1.199 121.345 120.200 -0.090 0.000 2.356 344 E HA 0.307 4.657 4.350 -0.000 0.000 0.275 344 E C -2.732 173.617 176.600 -0.419 0.000 0.904 344 E CA -2.139 54.145 56.400 -0.193 0.000 0.757 344 E CB 1.897 31.556 29.700 -0.067 0.000 1.232 344 E HN -0.103 nan 8.360 nan 0.000 0.442 345 P HA -0.027 nan 4.420 nan 0.000 0.265 345 P C -0.012 177.241 177.300 -0.079 0.000 1.187 345 P CA 0.305 63.118 63.100 -0.478 0.000 0.766 345 P CB 0.210 31.848 31.700 -0.103 0.000 0.820 346 F N -0.863 118.974 119.950 -0.189 0.000 2.790 346 F HA -0.244 4.283 4.527 -0.000 0.000 0.426 346 F C 1.008 176.787 175.800 -0.035 0.000 0.586 346 F CA 1.286 59.237 58.000 -0.081 0.000 0.989 346 F CB -1.805 37.081 39.000 -0.191 0.000 1.598 346 F HN 0.351 nan 8.300 nan 0.000 0.282 347 K N 2.254 122.707 120.400 0.089 0.000 2.535 347 K HA 0.186 4.506 4.320 -0.000 0.000 0.242 347 K C 0.003 176.691 176.600 0.147 0.000 1.210 347 K CA -0.239 56.104 56.287 0.094 0.000 1.178 347 K CB -0.147 32.387 32.500 0.057 0.000 1.778 347 K HN 0.205 nan 8.250 nan 0.000 0.372 348 N N 1.969 120.784 118.700 0.192 0.000 2.492 348 N HA 0.010 4.750 4.740 -0.000 0.000 0.260 348 N C 1.221 176.857 175.510 0.209 0.000 1.215 348 N CA 0.150 53.344 53.050 0.240 0.000 0.923 348 N CB 1.280 39.912 38.487 0.241 0.000 1.092 348 N HN 0.253 nan 8.380 nan 0.000 0.448 349 L N 0.604 121.965 121.223 0.230 0.000 2.253 349 L HA 0.124 4.464 4.340 -0.000 0.000 0.205 349 L C 0.250 177.288 176.870 0.281 0.000 1.078 349 L CA 0.927 55.939 54.840 0.286 0.000 0.805 349 L CB 0.082 42.386 42.059 0.409 0.000 0.963 349 L HN 0.345 nan 8.230 nan 0.000 0.459 350 K N 0.283 120.834 120.400 0.252 0.000 2.557 350 K HA 0.374 4.694 4.320 -0.000 0.000 0.261 350 K C -0.914 175.738 176.600 0.087 0.000 0.932 350 K CA -0.235 56.159 56.287 0.179 0.000 0.829 350 K CB 2.198 34.830 32.500 0.221 0.000 1.358 350 K HN -0.042 nan 8.250 nan 0.000 0.430 351 T N -1.244 113.295 114.554 -0.025 0.000 2.991 351 T HA 0.759 5.109 4.350 -0.000 0.000 0.303 351 T C 0.062 174.530 174.700 -0.388 0.000 1.015 351 T CA -0.500 61.469 62.100 -0.217 0.000 1.007 351 T CB 1.743 70.534 68.868 -0.127 0.000 1.034 351 T HN 0.523 nan 8.240 nan 0.000 0.446 352 G N 2.085 110.329 108.800 -0.927 0.000 3.135 352 G HA2 0.896 4.856 3.960 -0.000 0.000 0.159 352 G HA3 0.896 4.856 3.960 -0.000 0.000 0.159 352 G C -1.153 173.348 174.900 -0.665 0.000 1.244 352 G CA -1.180 43.457 45.100 -0.771 0.000 0.965 352 G HN 1.066 nan 8.290 nan 0.000 0.599 353 K N -1.825 118.381 120.400 -0.322 0.000 2.587 353 K HA 0.537 4.857 4.320 -0.000 0.000 0.276 353 K C -2.187 174.550 176.600 0.228 0.000 0.956 353 K CA -0.951 55.335 56.287 -0.001 0.000 0.857 353 K CB 2.129 34.628 32.500 -0.002 0.000 1.431 353 K HN 0.585 nan 8.250 nan 0.000 0.420 354 Y N 0.660 121.090 120.300 0.217 0.000 2.633 354 Y HA 0.779 5.329 4.550 -0.000 0.000 0.339 354 Y C -1.792 174.245 175.900 0.228 0.000 1.045 354 Y CA -0.325 57.900 58.100 0.208 0.000 1.098 354 Y CB 2.550 41.130 38.460 0.200 0.000 1.296 354 Y HN 1.048 nan 8.280 nan 0.000 0.494 355 A N 3.605 126.087 122.820 -0.564 0.000 2.583 355 A HA 0.676 4.996 4.320 -0.000 0.000 0.298 355 A C -1.946 175.373 177.584 -0.441 0.000 1.055 355 A CA -0.763 51.143 52.037 -0.219 0.000 0.714 355 A CB 1.560 20.515 19.000 -0.075 0.000 1.277 355 A HN 0.747 nan 8.150 nan 0.000 0.406 356 R N 1.185 121.650 120.500 -0.059 0.000 2.902 356 R HA 0.854 5.194 4.340 -0.000 0.000 0.258 356 R C 0.575 176.922 176.300 0.080 0.000 1.071 356 R CA -0.856 55.256 56.100 0.021 0.000 1.024 356 R CB 0.713 31.126 30.300 0.188 0.000 1.184 356 R HN 0.834 nan 8.270 nan 0.000 0.492 357 M N 0.521 120.214 119.600 0.155 0.000 1.783 357 M HA 0.200 4.680 4.480 -0.000 0.000 0.186 357 M C 0.512 176.924 176.300 0.186 0.000 1.303 357 M CA 0.515 55.949 55.300 0.223 0.000 0.833 357 M CB 0.018 32.805 32.600 0.312 0.000 1.174 357 M HN 0.296 nan 8.290 nan 0.000 0.378 358 R N 0.227 120.839 120.500 0.187 0.000 2.265 358 R HA 0.284 4.624 4.340 -0.000 0.000 0.314 358 R C 0.807 176.939 176.300 -0.279 0.000 1.053 358 R CA 0.641 56.745 56.100 0.006 0.000 0.931 358 R CB 0.321 30.653 30.300 0.054 0.000 1.024 358 R HN 0.801 nan 8.270 nan 0.000 0.457 359 G N 3.537 112.186 108.800 -0.251 0.000 2.738 359 G HA2 -0.519 3.441 3.960 -0.000 0.000 0.391 359 G HA3 -0.519 3.441 3.960 -0.000 0.000 0.391 359 G C 1.033 175.685 174.900 -0.414 0.000 1.049 359 G CA 1.376 46.315 45.100 -0.269 0.000 0.855 359 G HN 0.993 nan 8.290 nan 0.000 0.757 360 A N -0.028 122.655 122.820 -0.229 0.000 2.343 360 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 360 A C 1.584 179.124 177.584 -0.072 0.000 1.214 360 A CA 3.232 55.199 52.037 -0.116 0.000 0.691 360 A CB -1.038 17.954 19.000 -0.013 0.000 0.826 360 A HN 1.926 nan 8.150 nan 0.000 0.511 361 H N -5.559 113.505 119.070 -0.010 0.000 3.643 361 H HA 0.376 4.932 4.556 -0.000 0.000 0.256 361 H C 0.196 175.500 175.328 -0.040 0.000 1.107 361 H CA 0.431 56.469 56.048 -0.017 0.000 1.175 361 H CB 0.083 29.842 29.762 -0.005 0.000 1.519 361 H HN 0.110 nan 8.280 nan 0.000 0.565 362 T N 2.116 116.572 114.554 -0.164 0.000 2.912 362 T HA 0.327 4.677 4.350 -0.000 0.000 0.299 362 T C -0.712 173.931 174.700 -0.095 0.000 1.052 362 T CA -1.025 61.023 62.100 -0.086 0.000 0.996 362 T CB 2.178 71.052 68.868 0.010 0.000 1.070 362 T HN 0.538 nan 8.240 nan 0.000 0.465 363 N N 1.301 119.939 118.700 -0.104 0.000 2.530 363 N HA 0.337 5.077 4.740 -0.000 0.000 0.283 363 N C 0.238 175.764 175.510 0.026 0.000 1.238 363 N CA -0.657 52.361 53.050 -0.053 0.000 0.971 363 N CB 0.517 38.951 38.487 -0.088 0.000 1.195 363 N HN 0.350 nan 8.380 nan 0.000 0.583 364 D N 0.062 120.535 120.400 0.121 0.000 2.096 364 D HA -0.123 4.517 4.640 -0.000 0.000 0.200 364 D C 1.850 178.229 176.300 0.130 0.000 0.980 364 D CA 1.454 55.649 54.000 0.325 0.000 0.860 364 D CB -0.646 40.389 40.800 0.391 0.000 1.005 364 D HN 0.286 nan 8.370 nan 0.000 0.449 365 V N 1.599 121.576 119.914 0.105 0.000 2.265 365 V HA -0.373 3.746 4.120 -0.000 0.000 0.260 365 V C 2.508 178.586 176.094 -0.027 0.000 1.084 365 V CA 2.532 64.879 62.300 0.078 0.000 1.086 365 V CB -0.684 31.198 31.823 0.098 0.000 0.704 365 V HN 0.264 nan 8.190 nan 0.000 0.457 366 K N -1.017 119.250 120.400 -0.222 0.000 2.103 366 K HA -0.275 4.045 4.320 -0.000 0.000 0.207 366 K C 2.284 178.702 176.600 -0.305 0.000 1.048 366 K CA 2.040 57.995 56.287 -0.553 0.000 0.930 366 K CB -0.135 31.715 32.500 -1.083 0.000 0.716 366 K HN 0.617 nan 8.250 nan 0.000 0.444 367 Q N 0.268 119.920 119.800 -0.246 0.000 1.993 367 Q HA -0.193 4.147 4.340 -0.000 0.000 0.202 367 Q C 2.064 177.669 176.000 -0.659 0.000 0.984 367 Q CA 1.627 57.237 55.803 -0.321 0.000 0.837 367 Q CB -0.256 28.403 28.738 -0.132 0.000 0.902 367 Q HN 0.200 nan 8.270 nan 0.000 0.423 368 L N 0.601 121.366 121.223 -0.763 0.000 2.021 368 L HA -0.272 4.068 4.340 -0.000 0.000 0.215 368 L C 2.106 178.794 176.870 -0.302 0.000 1.074 368 L CA 2.241 56.680 54.840 -0.668 0.000 0.760 368 L CB -1.175 40.714 42.059 -0.282 0.000 0.889 368 L HN 0.283 nan 8.230 nan 0.000 0.433 369 T N -0.461 114.049 114.554 -0.073 0.000 2.665 369 T HA -0.217 4.133 4.350 -0.000 0.000 0.268 369 T C 1.663 176.264 174.700 -0.165 0.000 1.035 369 T CA 1.859 64.001 62.100 0.071 0.000 1.151 369 T CB -0.260 68.666 68.868 0.098 0.000 0.862 369 T HN 0.522 nan 8.240 nan 0.000 0.438 370 E N 1.230 121.246 120.200 -0.307 0.000 2.017 370 E HA -0.060 4.289 4.350 -0.000 0.000 0.193 370 E C 2.721 178.941 176.600 -0.633 0.000 0.997 370 E CA 0.974 57.137 56.400 -0.394 0.000 0.804 370 E CB -0.355 29.160 29.700 -0.307 0.000 0.757 370 E HN 0.470 nan 8.360 nan 0.000 0.448 371 A N 1.484 123.679 122.820 -1.042 0.000 1.903 371 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 371 A C 2.562 179.826 177.584 -0.533 0.000 1.191 371 A CA 1.761 53.171 52.037 -1.046 0.000 0.638 371 A CB -1.055 17.393 19.000 -0.920 0.000 0.823 371 A HN 0.132 nan 8.150 nan 0.000 0.451 372 V N 0.103 119.745 119.914 -0.455 0.000 2.214 372 V HA -0.378 3.742 4.120 -0.000 0.000 0.244 372 V C 2.698 178.689 176.094 -0.171 0.000 1.045 372 V CA 2.501 64.531 62.300 -0.450 0.000 0.993 372 V CB -1.012 30.527 31.823 -0.473 0.000 0.633 372 V HN 0.742 nan 8.190 nan 0.000 0.449 373 Q N -0.278 119.427 119.800 -0.157 0.000 2.173 373 Q HA -0.342 3.998 4.340 -0.000 0.000 0.208 373 Q C 2.138 178.208 176.000 0.116 0.000 0.989 373 Q CA 2.218 57.991 55.803 -0.050 0.000 0.872 373 Q CB -0.374 28.097 28.738 -0.444 0.000 0.909 373 Q HN 0.661 nan 8.270 nan 0.000 0.420 374 K N 1.493 121.884 120.400 -0.015 0.000 1.965 374 K HA -0.159 4.161 4.320 -0.000 0.000 0.214 374 K C 1.916 178.547 176.600 0.052 0.000 1.046 374 K CA 1.431 57.756 56.287 0.062 0.000 0.944 374 K CB -0.372 32.126 32.500 -0.002 0.000 0.726 374 K HN 0.113 nan 8.250 nan 0.000 0.441 375 I N 1.174 121.679 120.570 -0.108 0.000 2.091 375 I HA -0.412 3.758 4.170 -0.000 0.000 0.240 375 I C 2.209 178.355 176.117 0.048 0.000 1.046 375 I CA 2.122 63.312 61.300 -0.185 0.000 1.306 375 I CB -1.172 36.652 38.000 -0.293 0.000 1.018 375 I HN 0.429 nan 8.210 nan 0.000 0.404 376 T N 0.607 115.300 114.554 0.231 0.000 2.536 376 T HA -0.267 4.083 4.350 -0.000 0.000 0.263 376 T C 1.848 176.553 174.700 0.009 0.000 1.115 376 T CA 2.704 64.899 62.100 0.159 0.000 1.180 376 T CB -0.861 68.151 68.868 0.239 0.000 0.864 376 T HN 0.455 nan 8.240 nan 0.000 0.419 377 T N 2.364 117.002 114.554 0.141 0.000 2.685 377 T HA -0.184 4.166 4.350 -0.000 0.000 0.268 377 T C 1.867 176.630 174.700 0.105 0.000 1.034 377 T CA 1.627 63.804 62.100 0.128 0.000 1.149 377 T CB -0.515 68.521 68.868 0.280 0.000 0.860 377 T HN 0.560 nan 8.240 nan 0.000 0.449 378 E N 0.928 121.226 120.200 0.164 0.000 2.048 378 E HA -0.206 4.144 4.350 -0.000 0.000 0.202 378 E C 2.528 179.209 176.600 0.135 0.000 1.021 378 E CA 1.509 58.037 56.400 0.215 0.000 0.825 378 E CB -0.423 29.300 29.700 0.038 0.000 0.756 378 E HN 0.400 nan 8.360 nan 0.000 0.454 379 S N 0.558 116.339 115.700 0.136 0.000 2.365 379 S HA -0.193 4.277 4.470 -0.000 0.000 0.225 379 S C 2.051 176.702 174.600 0.085 0.000 1.039 379 S CA 1.197 59.565 58.200 0.280 0.000 1.033 379 S CB -0.318 62.977 63.200 0.158 0.000 0.887 379 S HN 0.203 nan 8.310 nan 0.000 0.447 380 I N 1.003 121.470 120.570 -0.173 0.000 2.208 380 I HA -0.151 4.019 4.170 -0.000 0.000 0.245 380 I C 2.208 178.165 176.117 -0.266 0.000 1.097 380 I CA 1.206 62.263 61.300 -0.405 0.000 1.363 380 I CB -0.630 36.910 38.000 -0.767 0.000 1.051 380 I HN 0.222 nan 8.210 nan 0.000 0.413 381 V N 1.049 120.853 119.914 -0.184 0.000 2.626 381 V HA -0.212 3.908 4.120 -0.000 0.000 0.252 381 V C 2.099 178.190 176.094 -0.004 0.000 1.067 381 V CA 1.629 63.887 62.300 -0.071 0.000 1.081 381 V CB -0.298 31.542 31.823 0.029 0.000 0.686 381 V HN 0.370 nan 8.190 nan 0.000 0.468 382 I N -2.450 118.046 120.570 -0.124 0.000 3.081 382 I HA 0.002 4.172 4.170 -0.000 0.000 0.274 382 I C 1.737 177.607 176.117 -0.413 0.000 1.178 382 I CA 0.796 61.867 61.300 -0.383 0.000 1.460 382 I CB 0.072 37.526 38.000 -0.910 0.000 1.137 382 I HN 0.347 nan 8.210 nan 0.000 0.443 383 W N 0.454 121.591 121.300 -0.273 0.000 2.534 383 W HA 0.368 5.028 4.660 -0.000 0.000 0.339 383 W C 1.272 177.305 176.519 -0.810 0.000 0.961 383 W CA 0.383 57.441 57.345 -0.478 0.000 1.545 383 W CB 0.230 29.380 29.460 -0.517 0.000 1.104 383 W HN 0.241 nan 8.180 nan 0.000 0.538 384 G N 2.917 111.232 108.800 -0.808 0.000 2.179 384 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.257 384 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.257 384 G C 0.065 174.993 174.900 0.047 0.000 1.010 384 G CA 1.147 45.952 45.100 -0.492 0.000 0.736 384 G HN 0.380 nan 8.290 nan 0.000 0.513 385 K N -1.360 119.027 120.400 -0.022 0.000 2.569 385 K HA 0.617 4.937 4.320 -0.000 0.000 0.259 385 K C -0.192 176.353 176.600 -0.092 0.000 0.932 385 K CA -0.362 55.966 56.287 0.069 0.000 0.833 385 K CB 0.820 33.373 32.500 0.089 0.000 1.340 385 K HN 0.551 nan 8.250 nan 0.000 0.429 386 T N 0.816 115.298 114.554 -0.119 0.000 2.907 386 T HA 0.420 4.770 4.350 -0.000 0.000 0.298 386 T C -1.594 173.024 174.700 -0.137 0.000 1.017 386 T CA -0.871 61.121 62.100 -0.180 0.000 1.118 386 T CB 0.508 69.260 68.868 -0.195 0.000 0.948 386 T HN 0.565 nan 8.240 nan 0.000 0.531 387 P HA 0.381 nan 4.420 nan 0.000 0.306 387 P C -1.078 176.052 177.300 -0.284 0.000 1.309 387 P CA -0.854 62.041 63.100 -0.342 0.000 0.759 387 P CB 0.879 32.231 31.700 -0.579 0.000 1.314 388 K N 0.308 120.509 120.400 -0.332 0.000 2.394 388 K HA 0.394 4.714 4.320 -0.000 0.000 0.260 388 K C -1.092 175.369 176.600 -0.231 0.000 0.967 388 K CA -0.565 55.631 56.287 -0.152 0.000 0.855 388 K CB 0.356 32.802 32.500 -0.090 0.000 1.101 388 K HN 0.198 nan 8.250 nan 0.000 0.433 389 F N 2.935 122.838 119.950 -0.078 0.000 2.410 389 F HA 0.265 4.792 4.527 -0.000 0.000 0.348 389 F C 0.715 176.404 175.800 -0.185 0.000 1.106 389 F CA -0.338 57.579 58.000 -0.137 0.000 1.163 389 F CB 1.056 39.962 39.000 -0.157 0.000 1.129 389 F HN 0.226 nan 8.300 nan 0.000 0.516 390 K N 5.146 125.552 120.400 0.008 0.000 2.231 390 K HA 0.339 4.659 4.320 -0.000 0.000 0.255 390 K C -0.787 175.781 176.600 -0.053 0.000 1.108 390 K CA -0.226 56.034 56.287 -0.045 0.000 0.997 390 K CB 0.381 32.877 32.500 -0.006 0.000 1.549 390 K HN 0.519 nan 8.250 nan 0.000 0.419 391 L N 4.885 125.984 121.223 -0.206 0.000 2.367 391 L HA 0.172 4.512 4.340 -0.000 0.000 0.275 391 L C -1.696 175.173 176.870 -0.002 0.000 1.129 391 L CA -1.635 53.071 54.840 -0.224 0.000 0.839 391 L CB 0.317 41.999 42.059 -0.628 0.000 1.133 391 L HN 0.304 nan 8.230 nan 0.000 0.453 392 P HA 0.311 nan 4.420 nan 0.000 0.214 392 P C -0.624 176.813 177.300 0.228 0.000 1.849 392 P CA 0.114 63.317 63.100 0.172 0.000 1.022 392 P CB 0.622 32.432 31.700 0.183 0.000 1.912 393 I N -0.875 119.858 120.570 0.272 0.000 3.006 393 I HA 0.300 4.470 4.170 -0.000 0.000 0.306 393 I C -0.827 175.446 176.117 0.260 0.000 1.250 393 I CA -1.248 60.228 61.300 0.295 0.000 0.996 393 I CB 3.059 41.285 38.000 0.376 0.000 1.261 393 I HN -0.104 nan 8.210 nan 0.000 0.442 394 Q N 5.266 125.167 119.800 0.169 0.000 2.313 394 Q HA 0.063 4.403 4.340 -0.000 0.000 0.266 394 Q C 0.760 176.682 176.000 -0.130 0.000 0.989 394 Q CA 0.187 56.022 55.803 0.053 0.000 0.890 394 Q CB 1.365 30.148 28.738 0.075 0.000 1.200 394 Q HN 0.716 nan 8.270 nan 0.000 0.396 395 K N 3.704 123.829 120.400 -0.459 0.000 1.990 395 K HA -0.319 4.000 4.320 -0.000 0.000 0.225 395 K C 1.212 177.592 176.600 -0.367 0.000 1.053 395 K CA 2.542 58.196 56.287 -1.055 0.000 0.982 395 K CB -0.004 32.063 32.500 -0.721 0.000 0.734 395 K HN 0.697 nan 8.250 nan 0.000 0.448 396 E N 0.062 120.190 120.200 -0.120 0.000 2.086 396 E HA -0.206 4.143 4.350 -0.000 0.000 0.200 396 E C 2.037 178.702 176.600 0.108 0.000 1.012 396 E CA 2.304 58.727 56.400 0.038 0.000 0.812 396 E CB -0.566 29.162 29.700 0.046 0.000 0.743 396 E HN 0.464 nan 8.360 nan 0.000 0.453 397 T N 0.493 115.132 114.554 0.142 0.000 2.580 397 T HA -0.238 4.112 4.350 -0.000 0.000 0.265 397 T C 1.301 176.196 174.700 0.326 0.000 1.063 397 T CA 1.425 63.688 62.100 0.272 0.000 1.170 397 T CB -0.696 68.337 68.868 0.275 0.000 0.863 397 T HN 0.425 nan 8.240 nan 0.000 0.418 398 W N 2.060 123.443 121.300 0.139 0.000 2.290 398 W HA -0.257 4.403 4.660 -0.000 0.000 0.318 398 W C 1.987 178.648 176.519 0.236 0.000 1.248 398 W CA 1.950 59.401 57.345 0.177 0.000 1.263 398 W CB -0.471 29.095 29.460 0.175 0.000 1.147 398 W HN 0.429 nan 8.180 nan 0.000 0.494 399 E N -0.653 119.748 120.200 0.336 0.000 2.118 399 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 399 E C 2.196 178.847 176.600 0.086 0.000 0.992 399 E CA 2.545 59.140 56.400 0.324 0.000 0.804 399 E CB -0.262 29.667 29.700 0.381 0.000 0.741 399 E HN 0.124 nan 8.360 nan 0.000 0.458 400 T N -1.007 113.496 114.554 -0.086 0.000 2.812 400 T HA -0.117 4.232 4.350 -0.000 0.000 0.264 400 T C 0.812 175.013 174.700 -0.831 0.000 1.042 400 T CA 1.318 63.118 62.100 -0.499 0.000 1.140 400 T CB -0.163 68.289 68.868 -0.693 0.000 0.870 400 T HN 0.370 nan 8.240 nan 0.000 0.445 401 W N 0.556 121.698 121.300 -0.263 0.000 2.993 401 W HA 0.300 4.960 4.660 -0.000 0.000 0.290 401 W C 1.891 177.998 176.519 -0.687 0.000 1.203 401 W CA -1.290 55.802 57.345 -0.421 0.000 1.582 401 W CB -0.499 28.811 29.460 -0.249 0.000 1.033 401 W HN 0.299 nan 8.180 nan 0.000 0.594 402 W N 0.778 121.608 121.300 -0.784 0.000 2.316 402 W HA -0.273 4.387 4.660 -0.000 0.000 0.279 402 W C 1.266 177.428 176.519 -0.595 0.000 1.208 402 W CA 1.939 58.597 57.345 -1.145 0.000 1.182 402 W CB -1.823 26.397 29.460 -2.066 0.000 1.134 402 W HN -0.050 nan 8.180 nan 0.000 0.560 403 T N 0.615 114.134 114.554 -1.724 0.000 3.014 403 T HA -0.107 4.243 4.350 -0.000 0.000 0.263 403 T C 1.571 175.866 174.700 -0.675 0.000 1.078 403 T CA 1.565 62.775 62.100 -1.484 0.000 1.135 403 T CB -0.201 67.690 68.868 -1.628 0.000 0.895 403 T HN 0.023 nan 8.240 nan 0.000 0.480 404 E N 0.354 120.169 120.200 -0.642 0.000 2.209 404 E HA -0.070 4.279 4.350 -0.000 0.000 0.196 404 E C 0.255 176.418 176.600 -0.728 0.000 0.993 404 E CA 1.354 57.359 56.400 -0.659 0.000 0.819 404 E CB -0.145 29.075 29.700 -0.800 0.000 0.745 404 E HN 0.826 nan 8.360 nan 0.000 0.477 405 Y N -2.532 117.708 120.300 -0.100 0.000 2.738 405 Y HA 0.194 4.744 4.550 -0.000 0.000 0.249 405 Y C -0.098 175.759 175.900 -0.071 0.000 1.157 405 Y CA -0.894 57.157 58.100 -0.081 0.000 1.189 405 Y CB 0.047 38.457 38.460 -0.084 0.000 1.262 405 Y HN 0.006 nan 8.280 nan 0.000 0.554 406 W N 4.010 125.201 121.300 -0.182 0.000 2.437 406 W HA 0.169 4.829 4.660 -0.000 0.000 0.312 406 W C 0.122 176.566 176.519 -0.125 0.000 1.242 406 W CA 0.478 57.734 57.345 -0.149 0.000 1.340 406 W CB 0.847 30.161 29.460 -0.245 0.000 1.327 406 W HN 0.354 nan 8.180 nan 0.000 0.476 407 Q N 3.676 123.198 119.800 -0.464 0.000 2.352 407 Q HA 0.123 4.463 4.340 -0.000 0.000 0.212 407 Q C 0.975 176.735 176.000 -0.400 0.000 0.888 407 Q CA -0.045 55.570 55.803 -0.313 0.000 0.934 407 Q CB 0.886 29.489 28.738 -0.225 0.000 1.093 407 Q HN 0.454 nan 8.270 nan 0.000 0.523 408 A N 0.643 122.972 122.820 -0.819 0.000 2.406 408 A HA 0.117 4.436 4.320 -0.000 0.000 0.243 408 A C 1.250 178.627 177.584 -0.346 0.000 1.082 408 A CA 0.237 51.781 52.037 -0.822 0.000 0.786 408 A CB 0.361 18.398 19.000 -1.605 0.000 1.029 408 A HN 0.326 nan 8.150 nan 0.000 0.495 409 T N -1.241 113.036 114.554 -0.461 0.000 3.043 409 T HA 0.067 4.416 4.350 -0.000 0.000 0.263 409 T C 0.611 175.412 174.700 0.169 0.000 1.094 409 T CA 0.643 62.698 62.100 -0.075 0.000 1.127 409 T CB -0.294 68.570 68.868 -0.006 0.000 0.905 409 T HN 0.716 nan 8.240 nan 0.000 0.490 410 W N 0.536 122.092 121.300 0.425 0.000 2.703 410 W HA 0.780 5.440 4.660 -0.000 0.000 0.359 410 W C -1.062 175.797 176.519 0.567 0.000 1.168 410 W CA -1.757 55.852 57.345 0.440 0.000 1.177 410 W CB 0.721 30.421 29.460 0.401 0.000 1.434 410 W HN -0.109 nan 8.180 nan 0.000 0.618 411 I N 2.341 123.411 120.570 0.835 0.000 2.569 411 I HA 0.242 4.412 4.170 -0.000 0.000 0.290 411 I C -1.913 174.495 176.117 0.486 0.000 1.088 411 I CA -2.110 59.561 61.300 0.617 0.000 1.047 411 I CB 2.503 40.593 38.000 0.151 0.000 1.237 411 I HN -0.005 nan 8.210 nan 0.000 0.421 412 P HA 0.298 nan 4.420 nan 0.000 0.323 412 P C -1.056 176.261 177.300 0.029 0.000 1.309 412 P CA -0.330 62.995 63.100 0.374 0.000 0.739 412 P CB 0.889 32.968 31.700 0.631 0.000 1.454 413 E N -0.764 119.473 120.200 0.062 0.000 2.171 413 E HA 0.401 4.751 4.350 -0.000 0.000 0.271 413 E C -0.695 175.910 176.600 0.007 0.000 0.916 413 E CA -0.143 56.162 56.400 -0.159 0.000 0.774 413 E CB 1.224 30.878 29.700 -0.077 0.000 1.128 413 E HN 0.502 nan 8.360 nan 0.000 0.403 414 W N 1.395 122.616 121.300 -0.133 0.000 3.003 414 W HA 0.626 5.286 4.660 -0.000 0.000 0.362 414 W C -0.754 175.494 176.519 -0.452 0.000 1.213 414 W CA -0.914 56.252 57.345 -0.299 0.000 1.157 414 W CB 0.458 29.610 29.460 -0.513 0.000 1.493 414 W HN 0.537 nan 8.180 nan 0.000 0.589 415 E N -0.340 119.646 120.200 -0.356 0.000 2.415 415 E HA 0.649 4.999 4.350 -0.000 0.000 0.271 415 E C -1.990 173.999 176.600 -1.019 0.000 1.094 415 E CA -1.082 54.993 56.400 -0.541 0.000 0.881 415 E CB 2.014 31.639 29.700 -0.126 0.000 1.581 415 E HN 0.331 nan 8.360 nan 0.000 0.460 416 F N 0.604 120.593 119.950 0.065 0.000 2.518 416 F HA 0.452 4.979 4.527 -0.000 0.000 0.323 416 F C -0.394 175.438 175.800 0.055 0.000 1.129 416 F CA -1.091 56.931 58.000 0.036 0.000 0.920 416 F CB 2.400 41.430 39.000 0.050 0.000 1.160 416 F HN 0.385 nan 8.300 nan 0.000 0.440 417 V N 0.652 120.663 119.914 0.162 0.000 2.304 417 V HA 0.430 4.550 4.120 -0.000 0.000 0.278 417 V C -0.628 175.546 176.094 0.133 0.000 1.018 417 V CA -1.016 61.363 62.300 0.132 0.000 0.814 417 V CB 0.726 32.605 31.823 0.093 0.000 1.021 417 V HN 0.740 nan 8.190 nan 0.000 0.440 418 N N 3.168 121.947 118.700 0.131 0.000 2.895 418 N HA 0.334 5.074 4.740 -0.000 0.000 0.277 418 N C 0.660 176.226 175.510 0.092 0.000 1.185 418 N CA 0.235 53.352 53.050 0.111 0.000 1.106 418 N CB 0.596 39.146 38.487 0.105 0.000 1.422 418 N HN 0.875 nan 8.380 nan 0.000 0.521 419 T N -4.476 110.131 114.554 0.089 0.000 3.764 419 T HA 0.166 4.515 4.350 -0.000 0.000 0.300 419 T C -2.089 172.654 174.700 0.071 0.000 0.943 419 T CA -0.172 61.976 62.100 0.080 0.000 1.151 419 T CB -1.589 67.332 68.868 0.088 0.000 1.116 419 T HN 0.272 nan 8.240 nan 0.000 0.483 420 P HA 0.075 nan 4.420 nan 0.000 0.231 420 P C -1.929 175.387 177.300 0.026 0.000 1.048 420 P CA 0.021 63.154 63.100 0.056 0.000 0.925 420 P CB 0.451 32.190 31.700 0.064 0.000 0.852 421 P HA -0.001 nan 4.420 nan 0.000 0.207 421 P C 1.568 178.830 177.300 -0.063 0.000 1.169 421 P CA 0.079 63.173 63.100 -0.010 0.000 0.900 421 P CB 0.109 31.816 31.700 0.010 0.000 0.747 422 L N 0.208 121.351 121.223 -0.134 0.000 2.046 422 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 422 L C 2.711 179.381 176.870 -0.333 0.000 1.077 422 L CA 1.383 56.067 54.840 -0.261 0.000 0.747 422 L CB -1.336 40.455 42.059 -0.446 0.000 0.896 422 L HN -0.254 nan 8.230 nan 0.000 0.432 423 V N -0.026 119.648 119.914 -0.399 0.000 2.280 423 V HA -0.480 3.640 4.120 -0.000 0.000 0.258 423 V C 2.593 178.716 176.094 0.048 0.000 1.081 423 V CA 2.454 64.634 62.300 -0.200 0.000 1.070 423 V CB -0.912 30.916 31.823 0.008 0.000 0.666 423 V HN 0.555 nan 8.190 nan 0.000 0.450 424 K N -0.258 120.150 120.400 0.015 0.000 2.032 424 K HA -0.197 4.123 4.320 -0.000 0.000 0.209 424 K C 2.067 178.680 176.600 0.021 0.000 1.048 424 K CA 1.836 58.142 56.287 0.032 0.000 0.927 424 K CB -0.224 32.274 32.500 -0.003 0.000 0.712 424 K HN 0.478 nan 8.250 nan 0.000 0.441 425 L N -0.282 120.936 121.223 -0.009 0.000 1.988 425 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 425 L C 2.569 179.452 176.870 0.021 0.000 1.071 425 L CA 1.460 56.302 54.840 0.003 0.000 0.744 425 L CB -0.883 41.176 42.059 0.001 0.000 0.893 425 L HN 0.449 nan 8.230 nan 0.000 0.433 426 W N 0.466 121.618 121.300 -0.247 0.000 2.331 426 W HA -0.220 4.440 4.660 -0.000 0.000 0.291 426 W C 0.639 176.958 176.519 -0.334 0.000 1.214 426 W CA 0.974 58.119 57.345 -0.333 0.000 1.228 426 W CB -0.009 29.070 29.460 -0.635 0.000 1.135 426 W HN 0.019 nan 8.180 nan 0.000 0.537 427 Y N 0.000 120.155 120.300 -0.242 0.000 2.660 427 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 427 Y CA 0.000 57.909 58.100 -0.318 0.000 1.940 427 Y CB 0.000 38.361 38.460 -0.165 0.000 1.050 427 Y HN 0.000 nan 8.280 nan 0.000 0.758