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 2ic3_1_B DATA FIRST_RESID 1 DATA SEQUENCE PISPIETVPV KLKPGMDGPK VKQWPLTEEK IKALVEICTE MEKEGKISKI DATA SEQUENCE GPENPYNTPV FAIKKKDSTK WRKLVDFREL NKRTQDFWEV QLGIPHPAGL DATA SEQUENCE KKNKSVTVLD VGDAYFSVPL DEDFRKYTAF TIPSINNETP GIRYQYNVLP DATA SEQUENCE QGWKGSPAIF QSSMTKILEP FKKQNPDIVI CQYMDDLYVG 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 0.000 177.293 177.300 -0.012 0.000 1.155 1 P CA 0.000 63.097 63.100 -0.004 0.000 0.800 1 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 2 I N 0.703 121.258 120.570 -0.025 0.000 2.342 2 I HA 0.367 4.537 4.170 -0.000 0.000 0.291 2 I C -0.364 175.750 176.117 -0.005 0.000 1.010 2 I CA 0.112 61.395 61.300 -0.029 0.000 1.308 2 I CB 1.082 39.049 38.000 -0.054 0.000 1.400 2 I HN 0.203 nan 8.210 nan 0.000 0.488 3 S N 8.220 123.927 115.700 0.012 0.000 2.669 3 S HA 0.344 4.814 4.470 -0.000 0.000 0.315 3 S C -2.306 172.313 174.600 0.032 0.000 1.106 3 S CA -1.046 57.169 58.200 0.024 0.000 1.107 3 S CB 1.240 64.461 63.200 0.035 0.000 0.990 3 S HN 0.421 nan 8.310 nan 0.000 0.471 4 P HA 0.252 nan 4.420 nan 0.000 0.268 4 P C 0.364 177.690 177.300 0.043 0.000 1.282 4 P CA 0.148 63.267 63.100 0.032 0.000 0.880 4 P CB -0.310 31.404 31.700 0.023 0.000 0.971 5 I N 0.078 120.682 120.570 0.056 0.000 5.699 5 I HA -0.325 3.845 4.170 -0.000 0.000 0.195 5 I C 0.419 176.571 176.117 0.058 0.000 1.815 5 I CA 1.023 62.360 61.300 0.062 0.000 2.028 5 I CB -1.452 36.581 38.000 0.055 0.000 3.376 5 I HN 0.429 nan 8.210 nan 0.000 0.177 6 E N 0.180 120.413 120.200 0.055 0.000 2.259 6 E HA 0.562 4.912 4.350 -0.000 0.000 0.257 6 E C 0.128 176.764 176.600 0.060 0.000 0.998 6 E CA -0.651 55.779 56.400 0.051 0.000 0.866 6 E CB 1.570 31.294 29.700 0.041 0.000 1.220 6 E HN 0.085 nan 8.360 nan 0.000 0.415 7 T N -0.037 114.552 114.554 0.058 0.000 2.922 7 T HA 0.305 4.655 4.350 -0.000 0.000 0.285 7 T C -0.808 173.929 174.700 0.063 0.000 1.005 7 T CA -0.587 61.553 62.100 0.068 0.000 1.061 7 T CB 0.698 69.607 68.868 0.068 0.000 1.007 7 T HN 0.135 nan 8.240 nan 0.000 0.502 8 V N 8.010 127.969 119.914 0.074 0.000 2.275 8 V HA 0.342 4.462 4.120 -0.000 0.000 0.272 8 V C -1.902 174.231 176.094 0.065 0.000 1.028 8 V CA -1.767 60.573 62.300 0.066 0.000 0.810 8 V CB 1.152 33.023 31.823 0.079 0.000 1.043 8 V HN 0.812 nan 8.190 nan 0.000 0.453 9 P HA -0.013 nan 4.420 nan 0.000 0.243 9 P C -0.071 177.231 177.300 0.003 0.000 1.134 9 P CA 0.609 63.729 63.100 0.034 0.000 1.109 9 P CB 0.286 31.998 31.700 0.019 0.000 1.140 10 V N 4.280 124.201 119.914 0.012 0.000 3.036 10 V HA 0.411 4.531 4.120 -0.000 0.000 0.308 10 V C 0.835 176.910 176.094 -0.032 0.000 1.070 10 V CA -0.148 62.113 62.300 -0.065 0.000 1.056 10 V CB 1.104 32.828 31.823 -0.164 0.000 1.084 10 V HN 0.456 nan 8.190 nan 0.000 0.471 11 K N 0.822 121.171 120.400 -0.085 0.000 2.556 11 K HA 0.633 4.953 4.320 -0.000 0.000 0.289 11 K C -1.451 175.146 176.600 -0.004 0.000 1.040 11 K CA -0.929 55.358 56.287 0.001 0.000 0.894 11 K CB 1.834 34.297 32.500 -0.061 0.000 1.547 11 K HN 0.317 nan 8.250 nan 0.000 0.417 12 L N 1.007 122.210 121.223 -0.034 0.000 2.492 12 L HA 0.484 4.823 4.340 -0.000 0.000 0.263 12 L C 0.435 177.262 176.870 -0.072 0.000 1.062 12 L CA -0.934 53.871 54.840 -0.057 0.000 0.817 12 L CB 0.951 42.922 42.059 -0.147 0.000 1.441 12 L HN 0.477 nan 8.230 nan 0.000 0.493 13 K N 0.364 120.732 120.400 -0.054 0.000 2.525 13 K HA 0.192 4.512 4.320 -0.000 0.000 0.262 13 K C -1.501 175.074 176.600 -0.041 0.000 1.049 13 K CA -1.165 55.090 56.287 -0.053 0.000 0.961 13 K CB -0.091 32.393 32.500 -0.027 0.000 1.258 13 K HN 0.394 nan 8.250 nan 0.000 0.501 14 P HA -0.171 nan 4.420 nan 0.000 0.203 14 P C 0.282 177.576 177.300 -0.010 0.000 0.967 14 P CA 1.238 64.325 63.100 -0.023 0.000 0.946 14 P CB -0.356 31.334 31.700 -0.017 0.000 0.690 15 G N 0.628 109.428 108.800 -0.001 0.000 2.741 15 G HA2 0.536 4.496 3.960 -0.000 0.000 0.336 15 G HA3 0.536 4.496 3.960 -0.000 0.000 0.336 15 G C -0.217 174.693 174.900 0.016 0.000 1.022 15 G CA -0.197 44.910 45.100 0.010 0.000 1.193 15 G HN 0.038 nan 8.290 nan 0.000 0.455 16 M N 1.801 121.410 119.600 0.015 0.000 2.326 16 M HA 0.385 4.865 4.480 -0.000 0.000 0.292 16 M C -1.632 174.687 176.300 0.032 0.000 1.081 16 M CA -1.047 54.263 55.300 0.017 0.000 0.919 16 M CB 2.311 34.907 32.600 -0.007 0.000 1.634 16 M HN 0.446 nan 8.290 nan 0.000 0.451 17 D N 0.692 121.134 120.400 0.070 0.000 2.350 17 D HA 0.699 5.339 4.640 -0.000 0.000 0.238 17 D C 0.371 176.748 176.300 0.127 0.000 0.989 17 D CA 0.105 54.196 54.000 0.151 0.000 0.921 17 D CB 1.798 42.717 40.800 0.199 0.000 1.297 17 D HN 0.732 nan 8.370 nan 0.000 0.490 18 G N 1.279 110.162 108.800 0.140 0.000 2.760 18 G HA2 0.213 4.173 3.960 -0.000 0.000 0.236 18 G HA3 0.213 4.173 3.960 -0.000 0.000 0.236 18 G C -2.129 172.813 174.900 0.071 0.000 1.243 18 G CA -0.729 44.310 45.100 -0.102 0.000 0.850 18 G HN 0.478 nan 8.290 nan 0.000 0.595 19 P HA 0.263 nan 4.420 nan 0.000 0.274 19 P C -0.712 176.723 177.300 0.224 0.000 1.231 19 P CA -0.237 62.954 63.100 0.152 0.000 0.790 19 P CB 1.274 33.062 31.700 0.146 0.000 0.951 20 K N 0.879 121.369 120.400 0.151 0.000 3.239 20 K HA 0.265 4.585 4.320 -0.000 0.000 0.204 20 K C -0.560 176.061 176.600 0.035 0.000 1.126 20 K CA -0.398 55.950 56.287 0.103 0.000 0.948 20 K CB 0.892 33.438 32.500 0.076 0.000 0.818 20 K HN 0.207 nan 8.250 nan 0.000 0.480 21 V N 1.837 121.774 119.914 0.038 0.000 2.614 21 V HA 0.116 4.235 4.120 -0.000 0.000 0.291 21 V C 0.552 176.594 176.094 -0.087 0.000 1.049 21 V CA -0.417 61.872 62.300 -0.018 0.000 1.038 21 V CB 0.785 32.623 31.823 0.024 0.000 0.980 21 V HN 0.170 nan 8.190 nan 0.000 0.481 22 K N 3.017 123.305 120.400 -0.187 0.000 2.270 22 K HA 0.257 4.577 4.320 -0.000 0.000 0.276 22 K C -0.072 176.300 176.600 -0.379 0.000 1.023 22 K CA -0.158 55.976 56.287 -0.255 0.000 0.955 22 K CB 0.700 33.028 32.500 -0.287 0.000 0.975 22 K HN 0.750 nan 8.250 nan 0.000 0.471 23 Q N 1.917 121.570 119.800 -0.245 0.000 2.327 23 Q HA 0.191 4.531 4.340 -0.000 0.000 0.254 23 Q C -1.192 174.706 176.000 -0.172 0.000 0.952 23 Q CA -0.031 55.671 55.803 -0.168 0.000 0.884 23 Q CB 0.488 29.187 28.738 -0.066 0.000 1.224 23 Q HN 0.339 nan 8.270 nan 0.000 0.422 24 W N 4.763 126.015 121.300 -0.081 0.000 2.449 24 W HA 0.449 5.109 4.660 -0.000 0.000 0.331 24 W C -1.971 174.526 176.519 -0.037 0.000 1.119 24 W CA -2.321 55.017 57.345 -0.013 0.000 1.240 24 W CB 0.127 29.641 29.460 0.089 0.000 1.251 24 W HN 0.548 nan 8.180 nan 0.000 0.576 25 P HA 0.186 nan 4.420 nan 0.000 0.276 25 P C -0.602 176.739 177.300 0.069 0.000 1.235 25 P CA 0.189 63.342 63.100 0.089 0.000 0.772 25 P CB 1.107 32.838 31.700 0.051 0.000 0.871 26 L N 1.792 123.024 121.223 0.015 0.000 2.492 26 L HA 0.553 4.892 4.340 -0.000 0.000 0.263 26 L C 1.474 178.309 176.870 -0.059 0.000 1.062 26 L CA -0.830 53.992 54.840 -0.030 0.000 0.817 26 L CB 0.869 42.896 42.059 -0.053 0.000 1.441 26 L HN 0.376 nan 8.230 nan 0.000 0.493 27 T N -4.024 110.477 114.554 -0.087 0.000 2.881 27 T HA 0.132 4.481 4.350 -0.000 0.000 0.278 27 T C 0.780 175.430 174.700 -0.084 0.000 0.982 27 T CA -0.496 61.559 62.100 -0.077 0.000 0.989 27 T CB 1.492 70.319 68.868 -0.068 0.000 1.058 27 T HN 0.749 nan 8.240 nan 0.000 0.529 28 E N 0.438 120.602 120.200 -0.060 0.000 2.118 28 E HA -0.256 4.094 4.350 -0.000 0.000 0.195 28 E C 1.784 178.332 176.600 -0.087 0.000 0.992 28 E CA 1.932 58.297 56.400 -0.059 0.000 0.804 28 E CB -0.083 29.598 29.700 -0.032 0.000 0.741 28 E HN 0.904 nan 8.360 nan 0.000 0.458 29 E N 0.201 120.350 120.200 -0.086 0.000 2.158 29 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 29 E C 1.912 178.285 176.600 -0.378 0.000 0.982 29 E CA 0.590 56.916 56.400 -0.125 0.000 0.823 29 E CB -0.045 29.671 29.700 0.026 0.000 0.766 29 E HN 0.087 nan 8.360 nan 0.000 0.468 30 K N 0.716 120.876 120.400 -0.400 0.000 2.217 30 K HA 0.007 4.327 4.320 -0.000 0.000 0.202 30 K C 2.112 178.481 176.600 -0.385 0.000 1.051 30 K CA 0.630 56.561 56.287 -0.593 0.000 0.952 30 K CB 0.031 32.306 32.500 -0.375 0.000 0.736 30 K HN 0.249 nan 8.250 nan 0.000 0.453 31 I N 1.786 122.215 120.570 -0.234 0.000 2.090 31 I HA -0.286 3.884 4.170 -0.000 0.000 0.236 31 I C 2.061 178.084 176.117 -0.156 0.000 1.064 31 I CA 1.515 62.723 61.300 -0.152 0.000 1.324 31 I CB -0.751 37.192 38.000 -0.094 0.000 1.044 31 I HN 0.171 nan 8.210 nan 0.000 0.399 32 K N 1.242 121.550 120.400 -0.153 0.000 2.103 32 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 32 K C 2.230 178.731 176.600 -0.164 0.000 1.048 32 K CA 1.491 57.707 56.287 -0.119 0.000 0.930 32 K CB -0.332 32.117 32.500 -0.085 0.000 0.716 32 K HN 0.338 nan 8.250 nan 0.000 0.444 33 A N 2.205 124.825 122.820 -0.335 0.000 1.837 33 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 33 A C 2.228 179.681 177.584 -0.218 0.000 1.210 33 A CA 1.649 53.422 52.037 -0.440 0.000 0.632 33 A CB -1.057 17.334 19.000 -1.015 0.000 0.843 33 A HN 0.192 nan 8.150 nan 0.000 0.448 34 L N -0.566 120.528 121.223 -0.215 0.000 2.021 34 L HA -0.259 4.081 4.340 -0.000 0.000 0.215 34 L C 2.559 179.409 176.870 -0.033 0.000 1.074 34 L CA 1.615 56.398 54.840 -0.095 0.000 0.760 34 L CB -0.723 41.294 42.059 -0.071 0.000 0.889 34 L HN 0.301 nan 8.230 nan 0.000 0.433 35 V N -0.506 119.390 119.914 -0.031 0.000 2.332 35 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 35 V C 2.459 178.557 176.094 0.006 0.000 1.055 35 V CA 2.037 64.345 62.300 0.013 0.000 1.038 35 V CB -0.428 31.395 31.823 -0.000 0.000 0.651 35 V HN 0.472 nan 8.190 nan 0.000 0.450 36 E N -0.312 119.879 120.200 -0.015 0.000 2.015 36 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 36 E C 2.299 178.898 176.600 -0.002 0.000 0.991 36 E CA 1.386 57.785 56.400 -0.001 0.000 0.802 36 E CB -0.047 29.657 29.700 0.007 0.000 0.759 36 E HN 0.414 nan 8.360 nan 0.000 0.447 37 I N 1.188 121.754 120.570 -0.007 0.000 2.068 37 I HA -0.392 3.778 4.170 -0.000 0.000 0.238 37 I C 2.628 178.719 176.117 -0.044 0.000 1.046 37 I CA 1.290 62.587 61.300 -0.004 0.000 1.306 37 I CB -1.595 36.403 38.000 -0.003 0.000 1.023 37 I HN 0.364 nan 8.210 nan 0.000 0.399 38 C N 0.508 119.756 119.300 -0.086 0.000 2.425 38 C HA -0.139 4.321 4.460 -0.000 0.000 0.277 38 C C 3.015 177.847 174.990 -0.264 0.000 1.280 38 C CA 1.378 60.250 59.018 -0.243 0.000 1.744 38 C CB -1.296 26.288 27.740 -0.260 0.000 1.989 38 C HN 0.579 nan 8.230 nan 0.000 0.491 39 T N 0.135 114.638 114.554 -0.085 0.000 2.720 39 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 39 T C 1.817 176.496 174.700 -0.034 0.000 1.037 39 T CA 1.359 63.449 62.100 -0.018 0.000 1.144 39 T CB -0.255 68.627 68.868 0.023 0.000 0.864 39 T HN 0.621 nan 8.240 nan 0.000 0.444 40 E N 0.301 120.482 120.200 -0.032 0.000 2.107 40 E HA 0.021 4.371 4.350 -0.000 0.000 0.191 40 E C 2.216 178.799 176.600 -0.030 0.000 0.982 40 E CA 0.605 56.997 56.400 -0.013 0.000 0.809 40 E CB -0.144 29.561 29.700 0.008 0.000 0.756 40 E HN 0.463 nan 8.360 nan 0.000 0.459 41 M N 0.559 120.117 119.600 -0.071 0.000 2.108 41 M HA -0.219 4.261 4.480 -0.000 0.000 0.261 41 M C 2.197 178.426 176.300 -0.118 0.000 1.066 41 M CA 1.516 56.759 55.300 -0.095 0.000 1.107 41 M CB -0.083 32.415 32.600 -0.169 0.000 1.356 41 M HN 0.046 nan 8.290 nan 0.000 0.406 42 E N 0.358 120.466 120.200 -0.153 0.000 2.058 42 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 42 E C 1.720 178.307 176.600 -0.022 0.000 0.997 42 E CA 1.491 57.840 56.400 -0.085 0.000 0.801 42 E CB 0.078 29.766 29.700 -0.021 0.000 0.746 42 E HN 0.435 nan 8.360 nan 0.000 0.450 43 K N 0.075 120.468 120.400 -0.011 0.000 2.211 43 K HA -0.117 4.203 4.320 -0.000 0.000 0.203 43 K C 1.466 178.073 176.600 0.011 0.000 1.050 43 K CA 1.215 57.506 56.287 0.007 0.000 0.945 43 K CB 0.027 32.534 32.500 0.012 0.000 0.732 43 K HN 0.220 nan 8.250 nan 0.000 0.451 44 E N -0.109 120.096 120.200 0.008 0.000 2.445 44 E HA 0.040 4.390 4.350 -0.000 0.000 0.189 44 E C 0.600 177.212 176.600 0.020 0.000 1.069 44 E CA 0.071 56.485 56.400 0.023 0.000 0.871 44 E CB 0.345 30.069 29.700 0.040 0.000 0.991 44 E HN 0.428 nan 8.360 nan 0.000 0.481 45 G N 1.902 110.706 108.800 0.007 0.000 2.180 45 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.263 45 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.263 45 G C 0.932 175.829 174.900 -0.006 0.000 0.989 45 G CA 1.030 46.135 45.100 0.009 0.000 0.692 45 G HN 0.287 nan 8.290 nan 0.000 0.526 46 K N -0.459 119.916 120.400 -0.041 0.000 2.021 46 K HA 0.201 4.520 4.320 -0.000 0.000 0.205 46 K C 1.755 178.286 176.600 -0.115 0.000 1.047 46 K CA 1.468 57.701 56.287 -0.090 0.000 0.943 46 K CB 0.001 32.399 32.500 -0.170 0.000 0.725 46 K HN 0.758 nan 8.250 nan 0.000 0.439 47 I N -2.733 117.729 120.570 -0.179 0.000 3.100 47 I HA 0.432 4.602 4.170 -0.000 0.000 0.312 47 I C -0.475 175.607 176.117 -0.058 0.000 1.063 47 I CA -0.897 60.277 61.300 -0.211 0.000 1.031 47 I CB 2.144 39.908 38.000 -0.393 0.000 1.243 47 I HN -0.244 nan 8.210 nan 0.000 0.483 48 S N 0.590 116.322 115.700 0.054 0.000 2.550 48 S HA 0.396 4.865 4.470 -0.000 0.000 0.270 48 S C -1.031 173.655 174.600 0.144 0.000 1.145 48 S CA -0.960 57.317 58.200 0.128 0.000 0.852 48 S CB 1.917 65.141 63.200 0.040 0.000 1.119 48 S HN 0.467 nan 8.310 nan 0.000 0.465 49 K N 2.010 122.432 120.400 0.038 0.000 2.258 49 K HA 0.433 4.753 4.320 -0.000 0.000 0.264 49 K C -0.094 176.404 176.600 -0.170 0.000 1.007 49 K CA -0.132 56.033 56.287 -0.204 0.000 0.941 49 K CB 0.235 32.600 32.500 -0.224 0.000 0.966 49 K HN 0.689 nan 8.250 nan 0.000 0.480 50 I N -2.362 118.068 120.570 -0.232 0.000 2.499 50 I HA 0.414 4.584 4.170 -0.000 0.000 0.288 50 I C 0.394 176.411 176.117 -0.168 0.000 1.048 50 I CA -1.052 60.142 61.300 -0.178 0.000 1.062 50 I CB 1.958 39.849 38.000 -0.181 0.000 1.238 50 I HN 0.498 nan 8.210 nan 0.000 0.426 51 G N 4.566 113.287 108.800 -0.131 0.000 2.611 51 G HA2 0.388 4.348 3.960 -0.000 0.000 0.273 51 G HA3 0.388 4.348 3.960 -0.000 0.000 0.273 51 G C -1.947 172.875 174.900 -0.129 0.000 1.305 51 G CA -1.078 43.949 45.100 -0.121 0.000 1.010 51 G HN 0.597 nan 8.290 nan 0.000 0.509 52 P HA 0.066 nan 4.420 nan 0.000 0.245 52 P C 1.064 178.280 177.300 -0.140 0.000 1.212 52 P CA 0.380 63.402 63.100 -0.129 0.000 0.774 52 P CB 0.271 31.904 31.700 -0.112 0.000 0.999 53 E N -0.236 119.886 120.200 -0.129 0.000 2.335 53 E HA -0.052 4.298 4.350 -0.000 0.000 0.191 53 E C -0.201 176.293 176.600 -0.177 0.000 1.150 53 E CA 0.250 56.568 56.400 -0.136 0.000 1.001 53 E CB -0.819 28.818 29.700 -0.104 0.000 1.127 53 E HN 0.101 nan 8.360 nan 0.000 0.462 54 N N 1.583 120.159 118.700 -0.206 0.000 2.609 54 N HA 0.130 4.870 4.740 -0.000 0.000 0.268 54 N C -2.041 173.280 175.510 -0.316 0.000 1.106 54 N CA -1.459 51.438 53.050 -0.254 0.000 0.823 54 N CB 1.841 40.231 38.487 -0.161 0.000 1.263 54 N HN -0.059 nan 8.380 nan 0.000 0.533 55 P HA 0.028 nan 4.420 nan 0.000 0.231 55 P C -0.088 176.997 177.300 -0.360 0.000 1.168 55 P CA 0.381 63.209 63.100 -0.453 0.000 0.779 55 P CB 0.200 31.574 31.700 -0.543 0.000 0.844 56 Y N 1.739 121.957 120.300 -0.137 0.000 2.480 56 Y HA 0.297 4.847 4.550 -0.000 0.000 0.338 56 Y C 1.103 176.952 175.900 -0.084 0.000 1.220 56 Y CA -0.191 57.842 58.100 -0.112 0.000 1.430 56 Y CB -0.200 38.152 38.460 -0.180 0.000 1.311 56 Y HN 0.034 nan 8.280 nan 0.000 0.575 57 N N -0.266 118.522 118.700 0.146 0.000 2.999 57 N HA 0.238 4.978 4.740 -0.000 0.000 0.244 57 N C -2.023 173.538 175.510 0.085 0.000 1.106 57 N CA -0.432 52.662 53.050 0.074 0.000 1.018 57 N CB 0.740 39.227 38.487 -0.001 0.000 1.600 57 N HN 0.549 nan 8.380 nan 0.000 0.621 58 T N 2.399 117.020 114.554 0.112 0.000 2.859 58 T HA 0.554 4.904 4.350 -0.000 0.000 0.281 58 T C -2.640 172.083 174.700 0.038 0.000 1.005 58 T CA -1.436 60.713 62.100 0.081 0.000 1.025 58 T CB 1.565 70.474 68.868 0.068 0.000 0.977 58 T HN 0.286 nan 8.240 nan 0.000 0.458 59 P HA 0.312 nan 4.420 nan 0.000 0.269 59 P C -0.778 176.414 177.300 -0.180 0.000 1.217 59 P CA -0.462 62.621 63.100 -0.030 0.000 0.783 59 P CB 0.424 32.227 31.700 0.171 0.000 0.898 60 V N -1.423 118.255 119.914 -0.393 0.000 3.048 60 V HA 0.730 4.850 4.120 -0.000 0.000 0.303 60 V C -1.557 174.204 176.094 -0.555 0.000 1.214 60 V CA -0.813 61.270 62.300 -0.361 0.000 0.984 60 V CB 1.490 33.211 31.823 -0.171 0.000 1.054 60 V HN 0.288 nan 8.190 nan 0.000 0.430 61 F N 1.734 121.689 119.950 0.007 0.000 2.640 61 F HA 0.981 5.508 4.527 -0.000 0.000 0.324 61 F C 0.408 176.159 175.800 -0.082 0.000 1.077 61 F CA -0.546 57.417 58.000 -0.061 0.000 0.965 61 F CB 2.141 41.065 39.000 -0.127 0.000 1.351 61 F HN 0.904 nan 8.300 nan 0.000 0.487 62 A N 2.516 125.388 122.820 0.086 0.000 2.311 62 A HA 0.778 5.098 4.320 -0.000 0.000 0.306 62 A C -0.829 176.851 177.584 0.160 0.000 1.189 62 A CA -0.559 51.486 52.037 0.015 0.000 0.791 62 A CB 0.544 19.351 19.000 -0.321 0.000 1.172 62 A HN 0.736 nan 8.150 nan 0.000 0.481 63 I N -0.598 120.115 120.570 0.239 0.000 3.067 63 I HA 0.633 4.803 4.170 -0.000 0.000 0.312 63 I C -1.086 175.188 176.117 0.261 0.000 1.073 63 I CA -1.051 60.374 61.300 0.208 0.000 1.016 63 I CB 2.280 40.327 38.000 0.077 0.000 1.227 63 I HN 0.433 nan 8.210 nan 0.000 0.456 64 K N 3.493 123.926 120.400 0.055 0.000 2.300 64 K HA 0.291 4.610 4.320 -0.000 0.000 0.264 64 K C 0.486 177.059 176.600 -0.045 0.000 1.083 64 K CA -0.514 55.735 56.287 -0.063 0.000 0.958 64 K CB 1.562 33.895 32.500 -0.279 0.000 1.318 64 K HN 0.567 nan 8.250 nan 0.000 0.448 65 K N 1.128 121.523 120.400 -0.008 0.000 2.163 65 K HA -0.180 4.140 4.320 -0.000 0.000 0.210 65 K C 0.370 176.914 176.600 -0.094 0.000 1.048 65 K CA 1.579 57.839 56.287 -0.045 0.000 0.928 65 K CB 0.112 32.585 32.500 -0.044 0.000 0.716 65 K HN 0.272 nan 8.250 nan 0.000 0.459 66 K N 0.765 121.107 120.400 -0.096 0.000 2.498 66 K HA 0.082 4.402 4.320 -0.000 0.000 0.254 66 K C -1.515 175.006 176.600 -0.131 0.000 0.933 66 K CA -0.653 55.569 56.287 -0.109 0.000 0.806 66 K CB 1.748 34.188 32.500 -0.101 0.000 1.301 66 K HN 0.034 nan 8.250 nan 0.000 0.432 67 D N 0.006 120.326 120.400 -0.133 0.000 2.767 67 D HA 0.056 4.696 4.640 -0.000 0.000 0.231 67 D C 0.344 176.546 176.300 -0.163 0.000 1.105 67 D CA -0.102 53.791 54.000 -0.178 0.000 1.024 67 D CB 0.376 41.087 40.800 -0.148 0.000 1.123 67 D HN 0.223 nan 8.370 nan 0.000 0.470 68 S N -0.164 115.435 115.700 -0.168 0.000 2.718 68 S HA 0.338 4.808 4.470 -0.000 0.000 0.292 68 S C 1.364 175.859 174.600 -0.175 0.000 1.125 68 S CA -0.587 57.534 58.200 -0.132 0.000 1.013 68 S CB 1.356 64.500 63.200 -0.094 0.000 1.192 68 S HN 0.259 nan 8.310 nan 0.000 0.535 69 T N 0.553 115.033 114.554 -0.122 0.000 3.035 69 T HA 0.053 4.403 4.350 -0.000 0.000 0.268 69 T C 0.390 175.021 174.700 -0.114 0.000 1.109 69 T CA 0.827 62.856 62.100 -0.118 0.000 1.119 69 T CB -0.626 68.208 68.868 -0.056 0.000 0.900 69 T HN 0.609 nan 8.240 nan 0.000 0.503 70 K N 0.252 120.597 120.400 -0.092 0.000 2.183 70 K HA 0.364 4.683 4.320 -0.000 0.000 0.274 70 K C -0.972 175.621 176.600 -0.012 0.000 1.009 70 K CA -0.975 55.303 56.287 -0.015 0.000 0.888 70 K CB 1.021 33.525 32.500 0.006 0.000 1.078 70 K HN 0.196 nan 8.250 nan 0.000 0.459 71 W N 1.580 122.868 121.300 -0.019 0.000 2.298 71 W HA 0.392 5.051 4.660 -0.000 0.000 0.358 71 W C 0.361 176.873 176.519 -0.013 0.000 1.241 71 W CA -0.642 56.690 57.345 -0.021 0.000 1.385 71 W CB 0.994 30.443 29.460 -0.018 0.000 1.225 71 W HN 0.300 nan 8.180 nan 0.000 0.654 72 R N 1.362 122.059 120.500 0.327 0.000 2.584 72 R HA 0.199 4.539 4.340 -0.000 0.000 0.276 72 R C -1.014 175.374 176.300 0.146 0.000 1.046 72 R CA -1.346 54.861 56.100 0.178 0.000 0.906 72 R CB 1.912 32.280 30.300 0.115 0.000 1.215 72 R HN 0.452 nan 8.270 nan 0.000 0.449 73 K N 2.760 123.220 120.400 0.100 0.000 2.297 73 K HA 0.211 4.531 4.320 -0.000 0.000 0.286 73 K C -0.716 175.945 176.600 0.102 0.000 1.053 73 K CA -0.428 55.896 56.287 0.062 0.000 0.940 73 K CB 0.586 33.089 32.500 0.004 0.000 1.019 73 K HN 0.345 nan 8.250 nan 0.000 0.475 74 L N 6.052 127.352 121.223 0.129 0.000 2.324 74 L HA 0.280 4.620 4.340 -0.000 0.000 0.274 74 L C -1.289 175.697 176.870 0.194 0.000 1.012 74 L CA -0.543 54.414 54.840 0.194 0.000 0.859 74 L CB 1.351 43.556 42.059 0.245 0.000 1.224 74 L HN 0.309 nan 8.230 nan 0.000 0.429 75 V N 3.847 123.816 119.914 0.092 0.000 2.555 75 V HA 0.164 4.284 4.120 -0.000 0.000 0.286 75 V C 0.406 176.514 176.094 0.024 0.000 1.044 75 V CA -0.271 61.968 62.300 -0.101 0.000 1.026 75 V CB 1.180 32.751 31.823 -0.421 0.000 0.981 75 V HN 0.734 nan 8.190 nan 0.000 0.480 76 D N 3.912 124.338 120.400 0.043 0.000 2.896 76 D HA 0.149 4.789 4.640 -0.000 0.000 0.240 76 D C 0.609 177.002 176.300 0.155 0.000 1.193 76 D CA -0.420 53.711 54.000 0.220 0.000 0.983 76 D CB -0.242 40.808 40.800 0.417 0.000 1.074 76 D HN 0.419 nan 8.370 nan 0.000 0.496 77 F N 1.032 121.129 119.950 0.244 0.000 2.738 77 F HA 0.086 4.613 4.527 -0.000 0.000 0.301 77 F C 2.018 177.948 175.800 0.217 0.000 1.269 77 F CA 0.092 58.233 58.000 0.235 0.000 1.441 77 F CB -0.223 38.942 39.000 0.275 0.000 1.101 77 F HN 0.099 nan 8.300 nan 0.000 0.545 78 R N 0.403 121.094 120.500 0.318 0.000 2.177 78 R HA -0.185 4.155 4.340 -0.000 0.000 0.221 78 R C 2.173 178.605 176.300 0.221 0.000 1.110 78 R CA 1.790 58.024 56.100 0.223 0.000 0.875 78 R CB -0.585 29.789 30.300 0.124 0.000 0.810 78 R HN 0.145 nan 8.270 nan 0.000 0.437 79 E N 0.857 121.166 120.200 0.182 0.000 2.164 79 E HA -0.262 4.088 4.350 -0.000 0.000 0.206 79 E C 1.978 178.699 176.600 0.201 0.000 1.032 79 E CA 1.303 57.801 56.400 0.163 0.000 0.832 79 E CB -0.515 29.268 29.700 0.138 0.000 0.742 79 E HN 0.194 nan 8.360 nan 0.000 0.460 80 L N 2.075 123.464 121.223 0.278 0.000 2.042 80 L HA -0.194 4.145 4.340 -0.000 0.000 0.210 80 L C 1.598 178.659 176.870 0.317 0.000 1.076 80 L CA 1.853 56.873 54.840 0.301 0.000 0.749 80 L CB -0.931 41.395 42.059 0.445 0.000 0.893 80 L HN -0.023 nan 8.230 nan 0.000 0.432 81 N N 0.574 119.483 118.700 0.347 0.000 2.007 81 N HA -0.235 4.505 4.740 -0.000 0.000 0.197 81 N C 1.726 177.376 175.510 0.234 0.000 1.050 81 N CA 2.086 55.321 53.050 0.308 0.000 0.856 81 N CB -0.394 38.244 38.487 0.251 0.000 1.050 81 N HN 0.460 nan 8.380 nan 0.000 0.423 82 K N 0.745 121.255 120.400 0.183 0.000 2.052 82 K HA -0.122 4.198 4.320 -0.000 0.000 0.215 82 K C 1.702 178.380 176.600 0.130 0.000 1.053 82 K CA 1.336 57.708 56.287 0.142 0.000 0.934 82 K CB -0.269 32.295 32.500 0.107 0.000 0.717 82 K HN 0.238 nan 8.250 nan 0.000 0.450 83 R N 0.716 121.290 120.500 0.125 0.000 2.395 83 R HA -0.018 4.322 4.340 -0.000 0.000 0.202 83 R C 0.660 177.011 176.300 0.085 0.000 1.088 83 R CA 0.499 56.649 56.100 0.083 0.000 1.090 83 R CB -0.238 30.091 30.300 0.049 0.000 0.876 83 R HN 0.132 nan 8.270 nan 0.000 0.477 84 T N -1.567 113.075 114.554 0.146 0.000 2.883 84 T HA 0.287 4.637 4.350 -0.000 0.000 0.301 84 T C -0.596 174.158 174.700 0.090 0.000 1.158 84 T CA -0.526 61.659 62.100 0.142 0.000 1.007 84 T CB 2.092 71.155 68.868 0.326 0.000 1.186 84 T HN 0.070 nan 8.240 nan 0.000 0.499 85 Q N 1.012 120.757 119.800 -0.091 0.000 1.656 85 Q HA 0.129 4.469 4.340 -0.000 0.000 0.159 85 Q C -0.602 174.950 176.000 -0.748 0.000 0.744 85 Q CA 0.064 55.699 55.803 -0.280 0.000 0.767 85 Q CB 0.396 29.023 28.738 -0.186 0.000 1.205 85 Q HN 0.809 nan 8.270 nan 0.000 0.368 86 D N 0.824 120.713 120.400 -0.853 0.000 2.826 86 D HA -0.015 4.625 4.640 -0.000 0.000 0.229 86 D C 0.064 175.641 176.300 -1.206 0.000 1.091 86 D CA 0.201 53.632 54.000 -0.948 0.000 1.061 86 D CB -0.512 39.822 40.800 -0.776 0.000 1.155 86 D HN 0.337 nan 8.370 nan 0.000 0.450 87 F N -1.765 117.720 119.950 -0.775 0.000 2.671 87 F HA 0.201 4.727 4.527 -0.000 0.000 0.303 87 F C 1.652 177.484 175.800 0.052 0.000 0.935 87 F CA -0.855 56.932 58.000 -0.355 0.000 1.136 87 F CB -0.406 38.483 39.000 -0.185 0.000 0.929 87 F HN 0.089 nan 8.300 nan 0.000 0.659 88 W N 2.805 124.183 121.300 0.130 0.000 2.504 88 W HA -0.150 4.510 4.660 -0.000 0.000 0.257 88 W C 1.055 177.601 176.519 0.044 0.000 1.225 88 W CA 0.499 57.886 57.345 0.070 0.000 1.205 88 W CB -1.012 28.477 29.460 0.049 0.000 1.137 88 W HN 0.231 nan 8.180 nan 0.000 0.612 89 E N 1.431 121.724 120.200 0.154 0.000 2.405 89 E HA 0.031 4.381 4.350 -0.000 0.000 0.194 89 E C 0.940 177.597 176.600 0.096 0.000 1.149 89 E CA -0.040 56.395 56.400 0.058 0.000 0.933 89 E CB -0.898 28.768 29.700 -0.056 0.000 1.028 89 E HN 0.151 nan 8.360 nan 0.000 0.487 90 V N -1.892 118.125 119.914 0.173 0.000 3.376 90 V HA -0.089 4.031 4.120 -0.000 0.000 0.303 90 V C 1.259 177.407 176.094 0.090 0.000 1.100 90 V CA -0.228 62.157 62.300 0.142 0.000 1.126 90 V CB 0.852 32.775 31.823 0.167 0.000 1.085 90 V HN 0.149 nan 8.190 nan 0.000 0.480 91 Q N 0.523 120.360 119.800 0.062 0.000 2.230 91 Q HA 0.202 4.542 4.340 -0.000 0.000 0.202 91 Q C 0.341 176.367 176.000 0.043 0.000 0.963 91 Q CA 0.824 56.652 55.803 0.042 0.000 0.866 91 Q CB -0.035 28.717 28.738 0.024 0.000 0.931 91 Q HN 0.666 nan 8.270 nan 0.000 0.452 92 L N -0.963 120.291 121.223 0.051 0.000 2.358 92 L HA 0.514 4.854 4.340 -0.000 0.000 0.268 92 L C 0.450 177.355 176.870 0.057 0.000 1.032 92 L CA -0.573 54.295 54.840 0.046 0.000 0.805 92 L CB 1.496 43.578 42.059 0.039 0.000 1.253 92 L HN 0.008 nan 8.230 nan 0.000 0.452 93 G N 2.107 110.935 108.800 0.048 0.000 4.849 93 G HA2 0.440 4.400 3.960 -0.000 0.000 0.247 93 G HA3 0.440 4.400 3.960 -0.000 0.000 0.247 93 G C -0.554 174.372 174.900 0.042 0.000 1.128 93 G CA -0.129 45.001 45.100 0.051 0.000 0.864 93 G HN 0.305 nan 8.290 nan 0.000 0.567 94 I N 1.950 122.543 120.570 0.039 0.000 2.460 94 I HA 0.422 4.592 4.170 -0.000 0.000 0.298 94 I C -1.181 174.962 176.117 0.042 0.000 0.989 94 I CA -1.850 59.471 61.300 0.035 0.000 1.173 94 I CB 1.931 39.948 38.000 0.028 0.000 1.338 94 I HN 0.143 nan 8.210 nan 0.000 0.456 95 P HA 0.147 nan 4.420 nan 0.000 0.312 95 P C -0.735 176.621 177.300 0.094 0.000 1.308 95 P CA -0.355 62.791 63.100 0.076 0.000 0.743 95 P CB 0.496 32.247 31.700 0.085 0.000 1.364 96 H N 0.227 119.303 119.070 0.009 0.000 2.683 96 H HA 0.153 4.709 4.556 -0.000 0.000 0.339 96 H C -1.679 173.636 175.328 -0.022 0.000 1.081 96 H CA -1.379 54.659 56.048 -0.016 0.000 1.432 96 H CB 0.320 30.062 29.762 -0.033 0.000 1.462 96 H HN 0.084 nan 8.280 nan 0.000 0.557 97 P HA -0.060 nan 4.420 nan 0.000 0.237 97 P C 0.217 177.373 177.300 -0.239 0.000 1.149 97 P CA 0.228 63.147 63.100 -0.302 0.000 1.254 97 P CB -0.368 31.126 31.700 -0.343 0.000 1.382 98 A N 3.125 125.876 122.820 -0.115 0.000 2.186 98 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 98 A C 2.137 179.667 177.584 -0.091 0.000 1.159 98 A CA 1.857 53.847 52.037 -0.080 0.000 0.680 98 A CB -0.749 18.234 19.000 -0.030 0.000 0.787 98 A HN 0.512 nan 8.150 nan 0.000 0.467 99 G N -1.250 107.494 108.800 -0.094 0.000 2.796 99 G HA2 0.140 4.100 3.960 -0.000 0.000 0.210 99 G HA3 0.140 4.100 3.960 -0.000 0.000 0.210 99 G C 1.318 176.164 174.900 -0.091 0.000 1.146 99 G CA 0.460 45.512 45.100 -0.080 0.000 0.779 99 G HN 0.419 nan 8.290 nan 0.000 0.535 100 L N 1.124 122.281 121.223 -0.111 0.000 2.081 100 L HA -0.106 4.234 4.340 -0.000 0.000 0.212 100 L C 2.870 179.691 176.870 -0.083 0.000 1.080 100 L CA 2.168 56.957 54.840 -0.086 0.000 0.754 100 L CB -0.061 41.928 42.059 -0.116 0.000 0.893 100 L HN 0.372 nan 8.230 nan 0.000 0.433 101 K N -0.837 119.503 120.400 -0.100 0.000 2.515 101 K HA -0.131 4.188 4.320 -0.000 0.000 0.196 101 K C 1.594 178.065 176.600 -0.216 0.000 1.038 101 K CA 1.134 57.347 56.287 -0.124 0.000 0.967 101 K CB -0.085 32.352 32.500 -0.105 0.000 0.780 101 K HN 0.317 nan 8.250 nan 0.000 0.483 102 K N 0.515 120.819 120.400 -0.161 0.000 2.308 102 K HA 0.092 4.412 4.320 -0.000 0.000 0.197 102 K C 0.275 176.791 176.600 -0.141 0.000 1.049 102 K CA -0.101 56.096 56.287 -0.150 0.000 0.991 102 K CB -0.027 32.414 32.500 -0.099 0.000 0.836 102 K HN 0.214 nan 8.250 nan 0.000 0.500 103 N N 1.720 120.353 118.700 -0.113 0.000 2.174 103 N HA -0.097 4.643 4.740 -0.000 0.000 0.215 103 N C 0.746 176.191 175.510 -0.107 0.000 1.322 103 N CA 0.656 53.660 53.050 -0.077 0.000 0.880 103 N CB 0.413 38.883 38.487 -0.027 0.000 1.090 103 N HN 0.072 nan 8.380 nan 0.000 0.436 104 K N 0.036 120.396 120.400 -0.068 0.000 2.166 104 K HA 0.093 4.413 4.320 -0.000 0.000 0.201 104 K C 0.056 176.631 176.600 -0.041 0.000 1.052 104 K CA 0.696 56.935 56.287 -0.080 0.000 0.969 104 K CB 0.293 32.749 32.500 -0.074 0.000 0.761 104 K HN 0.289 nan 8.250 nan 0.000 0.459 105 S N 0.518 116.181 115.700 -0.062 0.000 2.594 105 S HA 0.356 4.826 4.470 -0.000 0.000 0.296 105 S C -1.040 173.522 174.600 -0.064 0.000 1.124 105 S CA -0.761 57.344 58.200 -0.158 0.000 1.011 105 S CB 2.480 65.261 63.200 -0.699 0.000 1.016 105 S HN -0.150 nan 8.310 nan 0.000 0.485 106 V N 3.480 123.352 119.914 -0.069 0.000 2.327 106 V HA 0.335 4.455 4.120 -0.000 0.000 0.272 106 V C 0.104 176.208 176.094 0.017 0.000 1.019 106 V CA -0.473 61.859 62.300 0.053 0.000 0.814 106 V CB 1.122 32.991 31.823 0.077 0.000 1.040 106 V HN 0.873 nan 8.190 nan 0.000 0.440 107 T N 3.838 118.452 114.554 0.101 0.000 2.897 107 T HA 0.412 4.762 4.350 -0.000 0.000 0.294 107 T C 0.067 174.807 174.700 0.068 0.000 1.004 107 T CA -0.085 62.041 62.100 0.043 0.000 1.106 107 T CB 1.475 70.423 68.868 0.134 0.000 0.949 107 T HN 0.312 nan 8.240 nan 0.000 0.520 108 V N 5.536 125.561 119.914 0.184 0.000 2.294 108 V HA 0.348 4.468 4.120 -0.000 0.000 0.272 108 V C -0.001 176.063 176.094 -0.051 0.000 1.027 108 V CA -0.682 61.558 62.300 -0.100 0.000 0.823 108 V CB 0.375 32.037 31.823 -0.269 0.000 1.030 108 V HN 0.680 nan 8.190 nan 0.000 0.457 109 L N 4.031 125.216 121.223 -0.064 0.000 2.289 109 L HA 0.516 4.855 4.340 -0.000 0.000 0.285 109 L C -0.089 176.720 176.870 -0.101 0.000 1.049 109 L CA -0.375 54.416 54.840 -0.082 0.000 0.804 109 L CB 1.583 43.612 42.059 -0.049 0.000 1.195 109 L HN 0.668 nan 8.230 nan 0.000 0.428 110 D N 2.603 122.919 120.400 -0.140 0.000 2.454 110 D HA 0.214 4.854 4.640 -0.000 0.000 0.225 110 D C 0.572 176.763 176.300 -0.181 0.000 1.081 110 D CA -0.682 53.239 54.000 -0.131 0.000 0.864 110 D CB 1.536 42.253 40.800 -0.139 0.000 1.040 110 D HN 0.283 nan 8.370 nan 0.000 0.517 111 V N 2.126 121.917 119.914 -0.204 0.000 3.563 111 V HA 0.320 4.440 4.120 -0.000 0.000 0.299 111 V C 1.918 177.668 176.094 -0.573 0.000 1.290 111 V CA 0.366 62.483 62.300 -0.304 0.000 1.201 111 V CB -0.388 31.297 31.823 -0.230 0.000 1.045 111 V HN 0.546 nan 8.190 nan 0.000 0.425 112 G N 0.403 108.876 108.800 -0.546 0.000 2.549 112 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.222 112 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.222 112 G C 1.078 175.541 174.900 -0.728 0.000 1.100 112 G CA 1.110 45.794 45.100 -0.692 0.000 0.739 112 G HN 0.576 nan 8.290 nan 0.000 0.577 113 D N 0.944 121.000 120.400 -0.574 0.000 2.096 113 D HA -0.134 4.505 4.640 -0.000 0.000 0.200 113 D C 2.855 178.878 176.300 -0.461 0.000 0.980 113 D CA 1.390 55.087 54.000 -0.506 0.000 0.860 113 D CB -0.436 40.182 40.800 -0.302 0.000 1.005 113 D HN 0.228 nan 8.370 nan 0.000 0.449 114 A N 1.134 123.698 122.820 -0.425 0.000 1.827 114 A HA -0.354 3.965 4.320 -0.000 0.000 0.262 114 A C 2.057 179.434 177.584 -0.345 0.000 2.408 114 A CA 2.709 54.478 52.037 -0.445 0.000 0.827 114 A CB -1.982 16.539 19.000 -0.799 0.000 0.840 114 A HN 0.565 nan 8.150 nan 0.000 0.513 115 Y N -2.112 117.875 120.300 -0.521 0.000 2.100 115 Y HA -0.339 4.210 4.550 -0.000 0.000 0.267 115 Y C 2.111 178.094 175.900 0.138 0.000 1.250 115 Y CA 1.051 59.014 58.100 -0.230 0.000 1.105 115 Y CB -0.667 37.743 38.460 -0.084 0.000 0.924 115 Y HN 0.406 nan 8.280 nan 0.000 0.508 116 F N 0.449 120.458 119.950 0.098 0.000 2.754 116 F HA -0.121 4.406 4.527 -0.000 0.000 0.298 116 F C 2.019 177.872 175.800 0.089 0.000 1.234 116 F CA 0.880 58.942 58.000 0.104 0.000 1.460 116 F CB -1.197 37.860 39.000 0.094 0.000 1.120 116 F HN 0.060 nan 8.300 nan 0.000 0.592 117 S N -2.500 113.349 115.700 0.248 0.000 2.559 117 S HA 0.265 4.735 4.470 -0.000 0.000 0.226 117 S C 0.172 174.890 174.600 0.197 0.000 1.000 117 S CA -0.230 58.087 58.200 0.195 0.000 0.948 117 S CB -0.159 63.145 63.200 0.172 0.000 0.870 117 S HN -0.125 nan 8.310 nan 0.000 0.497 118 V N 3.457 123.497 119.914 0.210 0.000 2.435 118 V HA 0.512 4.632 4.120 -0.000 0.000 0.290 118 V C -2.755 173.437 176.094 0.165 0.000 1.030 118 V CA -2.179 60.242 62.300 0.202 0.000 0.881 118 V CB 1.395 33.365 31.823 0.245 0.000 0.983 118 V HN 0.143 nan 8.190 nan 0.000 0.445 119 P HA 0.261 nan 4.420 nan 0.000 0.280 119 P C -0.614 176.762 177.300 0.127 0.000 1.244 119 P CA -0.384 62.789 63.100 0.122 0.000 0.784 119 P CB 0.809 32.571 31.700 0.103 0.000 0.913 120 L N 3.208 124.507 121.223 0.126 0.000 2.418 120 L HA 0.293 4.632 4.340 -0.000 0.000 0.265 120 L C 0.221 177.164 176.870 0.123 0.000 1.143 120 L CA -0.157 54.759 54.840 0.127 0.000 0.809 120 L CB 0.138 42.262 42.059 0.109 0.000 1.124 120 L HN 0.251 nan 8.230 nan 0.000 0.456 121 D N 1.867 122.345 120.400 0.129 0.000 2.401 121 D HA 0.000 4.640 4.640 -0.000 0.000 0.254 121 D C 0.991 177.379 176.300 0.146 0.000 1.192 121 D CA 0.470 54.547 54.000 0.128 0.000 0.885 121 D CB 0.848 41.725 40.800 0.128 0.000 1.147 121 D HN 0.654 nan 8.370 nan 0.000 0.478 122 E N 2.028 122.294 120.200 0.111 0.000 2.208 122 E HA -0.235 4.115 4.350 -0.000 0.000 0.202 122 E C 1.077 177.742 176.600 0.108 0.000 1.014 122 E CA 1.290 57.748 56.400 0.096 0.000 0.819 122 E CB 0.217 29.959 29.700 0.070 0.000 0.735 122 E HN 0.565 nan 8.360 nan 0.000 0.469 123 D N -0.632 119.846 120.400 0.130 0.000 2.097 123 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 123 D C 1.602 178.035 176.300 0.221 0.000 0.984 123 D CA 0.820 54.909 54.000 0.148 0.000 0.826 123 D CB -0.092 40.794 40.800 0.144 0.000 0.973 123 D HN 0.157 nan 8.370 nan 0.000 0.460 124 F N 1.906 121.916 119.950 0.100 0.000 2.558 124 F HA 0.036 4.563 4.527 -0.000 0.000 0.298 124 F C 2.250 178.126 175.800 0.127 0.000 1.119 124 F CA 0.369 58.454 58.000 0.142 0.000 1.451 124 F CB 0.127 39.130 39.000 0.006 0.000 1.091 124 F HN -0.238 nan 8.300 nan 0.000 0.563 125 R N 1.218 121.833 120.500 0.191 0.000 2.134 125 R HA -0.279 4.061 4.340 -0.000 0.000 0.248 125 R C 2.418 178.700 176.300 -0.031 0.000 1.143 125 R CA 2.235 58.392 56.100 0.095 0.000 0.957 125 R CB -0.876 29.478 30.300 0.091 0.000 0.867 125 R HN 0.389 nan 8.270 nan 0.000 0.441 126 K N 0.473 120.801 120.400 -0.121 0.000 2.173 126 K HA -0.232 4.088 4.320 -0.000 0.000 0.207 126 K C 1.531 177.912 176.600 -0.366 0.000 1.046 126 K CA 2.010 58.155 56.287 -0.237 0.000 0.929 126 K CB -0.561 31.753 32.500 -0.310 0.000 0.720 126 K HN 0.365 nan 8.250 nan 0.000 0.453 127 Y N 2.368 122.361 120.300 -0.511 0.000 2.616 127 Y HA -0.057 4.493 4.550 -0.000 0.000 0.296 127 Y C 2.572 178.338 175.900 -0.223 0.000 1.154 127 Y CA 1.230 58.970 58.100 -0.600 0.000 1.325 127 Y CB -0.179 37.657 38.460 -1.040 0.000 1.007 127 Y HN 0.375 nan 8.280 nan 0.000 0.542 128 T N -2.422 112.166 114.554 0.056 0.000 3.100 128 T HA 0.279 4.629 4.350 -0.000 0.000 0.253 128 T C 1.092 176.065 174.700 0.455 0.000 1.118 128 T CA 0.110 62.448 62.100 0.397 0.000 1.058 128 T CB -0.474 68.631 68.868 0.394 0.000 0.953 128 T HN 0.219 nan 8.240 nan 0.000 0.515 129 A N 2.045 124.983 122.820 0.197 0.000 2.591 129 A HA 0.440 4.759 4.320 -0.000 0.000 0.244 129 A C 0.086 177.724 177.584 0.089 0.000 1.031 129 A CA -0.187 51.887 52.037 0.060 0.000 0.767 129 A CB -0.916 18.077 19.000 -0.011 0.000 0.942 129 A HN 0.724 nan 8.150 nan 0.000 0.514 130 F N -0.028 119.951 119.950 0.048 0.000 2.631 130 F HA 0.873 5.400 4.527 -0.000 0.000 0.328 130 F C -0.136 175.661 175.800 -0.005 0.000 1.067 130 F CA -1.133 56.872 58.000 0.008 0.000 0.969 130 F CB 1.319 40.315 39.000 -0.008 0.000 1.332 130 F HN 0.256 nan 8.300 nan 0.000 0.490 131 T N 2.460 116.993 114.554 -0.035 0.000 2.881 131 T HA 0.517 4.867 4.350 -0.000 0.000 0.291 131 T C -0.479 174.251 174.700 0.050 0.000 0.990 131 T CA -0.372 61.674 62.100 -0.090 0.000 0.976 131 T CB 1.073 69.890 68.868 -0.085 0.000 0.970 131 T HN 0.546 nan 8.240 nan 0.000 0.438 132 I N 6.456 127.057 120.570 0.052 0.000 2.352 132 I HA 0.239 4.409 4.170 -0.000 0.000 0.290 132 I C -1.536 174.582 176.117 0.003 0.000 1.036 132 I CA -2.176 59.173 61.300 0.081 0.000 1.336 132 I CB 1.005 39.075 38.000 0.116 0.000 1.407 132 I HN 0.347 nan 8.210 nan 0.000 0.497 133 P HA 0.014 nan 4.420 nan 0.000 0.278 133 P C -0.599 176.682 177.300 -0.032 0.000 1.270 133 P CA -0.221 62.864 63.100 -0.025 0.000 0.800 133 P CB 0.546 32.236 31.700 -0.017 0.000 1.142 134 S N -1.703 113.976 115.700 -0.035 0.000 2.547 134 S HA 0.507 4.976 4.470 -0.000 0.000 0.281 134 S C -0.117 174.464 174.600 -0.032 0.000 1.118 134 S CA -0.979 57.200 58.200 -0.036 0.000 0.947 134 S CB 0.485 63.661 63.200 -0.041 0.000 1.053 134 S HN 0.253 nan 8.310 nan 0.000 0.482 135 I N 2.909 123.461 120.570 -0.031 0.000 2.710 135 I HA 0.096 4.265 4.170 -0.000 0.000 0.286 135 I C 1.184 177.287 176.117 -0.024 0.000 1.181 135 I CA 0.219 61.503 61.300 -0.027 0.000 1.430 135 I CB -0.195 37.789 38.000 -0.026 0.000 1.367 135 I HN 1.070 nan 8.210 nan 0.000 0.577 136 N N 5.340 124.028 118.700 -0.021 0.000 2.701 136 N HA -0.311 4.429 4.740 -0.000 0.000 0.250 136 N C 0.603 176.100 175.510 -0.022 0.000 1.046 136 N CA 1.171 54.210 53.050 -0.019 0.000 0.733 136 N CB -0.751 37.726 38.487 -0.017 0.000 0.973 136 N HN 0.838 nan 8.380 nan 0.000 0.541 137 N N -1.622 117.062 118.700 -0.026 0.000 2.809 137 N HA -0.273 4.466 4.740 -0.000 0.000 0.244 137 N C 0.605 176.096 175.510 -0.033 0.000 1.018 137 N CA 1.633 54.664 53.050 -0.031 0.000 0.917 137 N CB -0.941 37.528 38.487 -0.030 0.000 1.130 137 N HN 0.759 nan 8.380 nan 0.000 0.591 138 E N -0.361 119.821 120.200 -0.030 0.000 2.114 138 E HA -0.078 4.272 4.350 -0.000 0.000 0.199 138 E C 0.324 176.902 176.600 -0.036 0.000 1.008 138 E CA 1.521 57.903 56.400 -0.030 0.000 0.810 138 E CB 0.019 29.703 29.700 -0.027 0.000 0.739 138 E HN 0.304 nan 8.360 nan 0.000 0.456 139 T N 0.537 115.067 114.554 -0.041 0.000 2.823 139 T HA 0.129 4.479 4.350 -0.000 0.000 0.279 139 T C -1.852 172.813 174.700 -0.058 0.000 0.998 139 T CA -1.535 60.536 62.100 -0.049 0.000 0.994 139 T CB 1.668 70.506 68.868 -0.050 0.000 0.960 139 T HN -0.030 nan 8.240 nan 0.000 0.448 140 P HA -0.111 nan 4.420 nan 0.000 0.219 140 P C 0.679 177.928 177.300 -0.085 0.000 1.153 140 P CA 1.414 64.468 63.100 -0.077 0.000 0.865 140 P CB -0.022 31.625 31.700 -0.087 0.000 0.788 141 G N -0.907 107.840 108.800 -0.089 0.000 2.406 141 G HA2 0.073 4.033 3.960 -0.000 0.000 0.680 141 G HA3 0.073 4.033 3.960 -0.000 0.000 0.680 141 G C -1.235 173.588 174.900 -0.129 0.000 1.338 141 G CA -0.759 44.286 45.100 -0.093 0.000 0.941 141 G HN 0.131 nan 8.290 nan 0.000 0.633 142 I N 1.014 121.500 120.570 -0.139 0.000 2.392 142 I HA 0.573 4.743 4.170 -0.000 0.000 0.295 142 I C 0.263 176.181 176.117 -0.332 0.000 0.985 142 I CA -0.883 60.278 61.300 -0.231 0.000 1.221 142 I CB 1.783 39.682 38.000 -0.169 0.000 1.366 142 I HN 0.309 nan 8.210 nan 0.000 0.467 143 R N 6.077 126.275 120.500 -0.504 0.000 2.476 143 R HA 0.539 4.879 4.340 -0.000 0.000 0.305 143 R C -1.633 174.221 176.300 -0.743 0.000 0.965 143 R CA -0.796 54.975 56.100 -0.548 0.000 0.867 143 R CB 1.955 32.037 30.300 -0.363 0.000 1.176 143 R HN 0.476 nan 8.270 nan 0.000 0.447 144 Y N 0.669 120.552 120.300 -0.695 0.000 2.633 144 Y HA 0.376 4.926 4.550 -0.000 0.000 0.339 144 Y C 0.232 175.722 175.900 -0.683 0.000 1.045 144 Y CA -0.876 56.840 58.100 -0.640 0.000 1.098 144 Y CB 2.143 40.230 38.460 -0.622 0.000 1.296 144 Y HN 0.433 nan 8.280 nan 0.000 0.494 145 Q N 0.024 119.733 119.800 -0.151 0.000 2.340 145 Q HA 0.463 4.803 4.340 -0.000 0.000 0.276 145 Q C -2.203 173.818 176.000 0.035 0.000 1.048 145 Q CA -0.990 54.803 55.803 -0.016 0.000 0.832 145 Q CB 1.688 30.415 28.738 -0.019 0.000 1.373 145 Q HN 0.644 nan 8.270 nan 0.000 0.409 146 Y N 2.051 122.464 120.300 0.189 0.000 2.411 146 Y HA 0.147 4.697 4.550 -0.000 0.000 0.333 146 Y C 0.625 176.557 175.900 0.054 0.000 1.186 146 Y CA 0.425 58.597 58.100 0.121 0.000 1.381 146 Y CB 0.919 39.456 38.460 0.129 0.000 1.273 146 Y HN 0.750 nan 8.280 nan 0.000 0.546 147 N N 0.833 119.647 118.700 0.192 0.000 2.205 147 N HA 0.112 4.852 4.740 -0.000 0.000 0.201 147 N C -0.735 174.853 175.510 0.129 0.000 1.128 147 N CA 0.313 53.439 53.050 0.126 0.000 0.867 147 N CB 0.637 39.168 38.487 0.074 0.000 0.996 147 N HN 0.348 nan 8.380 nan 0.000 0.503 148 V N -2.803 117.206 119.914 0.158 0.000 3.167 148 V HA 0.550 4.670 4.120 -0.000 0.000 0.310 148 V C -0.114 176.052 176.094 0.120 0.000 1.207 148 V CA -1.341 61.039 62.300 0.132 0.000 1.059 148 V CB 1.490 33.374 31.823 0.103 0.000 1.079 148 V HN -0.149 nan 8.190 nan 0.000 0.446 149 L N 3.431 124.743 121.223 0.149 0.000 2.513 149 L HA 0.344 4.684 4.340 -0.000 0.000 0.272 149 L C -2.085 174.844 176.870 0.099 0.000 1.187 149 L CA -0.967 53.959 54.840 0.144 0.000 0.895 149 L CB 0.496 42.594 42.059 0.065 0.000 1.147 149 L HN 0.556 nan 8.230 nan 0.000 0.483 150 P HA 0.162 nan 4.420 nan 0.000 0.292 150 P C -1.277 176.096 177.300 0.122 0.000 1.283 150 P CA -0.793 62.151 63.100 -0.260 0.000 0.835 150 P CB 1.077 32.275 31.700 -0.837 0.000 1.017 151 Q N 0.953 120.987 119.800 0.389 0.000 2.361 151 Q HA 0.282 4.622 4.340 -0.000 0.000 0.276 151 Q C 1.274 177.495 176.000 0.368 0.000 1.022 151 Q CA 1.057 57.106 55.803 0.409 0.000 0.898 151 Q CB -0.028 28.907 28.738 0.329 0.000 1.246 151 Q HN 0.901 nan 8.270 nan 0.000 0.410 152 G N 1.911 110.897 108.800 0.310 0.000 2.320 152 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.242 152 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.242 152 G C -0.397 174.684 174.900 0.302 0.000 1.033 152 G CA 0.072 45.380 45.100 0.346 0.000 0.620 152 G HN 0.732 nan 8.290 nan 0.000 0.517 153 W N 3.585 124.815 121.300 -0.116 0.000 2.397 153 W HA 0.565 5.225 4.660 -0.000 0.000 0.327 153 W C 0.706 177.075 176.519 -0.251 0.000 1.421 153 W CA -0.666 56.428 57.345 -0.419 0.000 1.288 153 W CB 0.412 29.393 29.460 -0.798 0.000 1.312 153 W HN 0.141 nan 8.180 nan 0.000 0.559 154 K N 5.180 125.391 120.400 -0.315 0.000 2.737 154 K HA 0.258 4.577 4.320 -0.000 0.000 0.251 154 K C 0.807 176.859 176.600 -0.914 0.000 1.280 154 K CA 0.569 56.590 56.287 -0.443 0.000 1.219 154 K CB -0.635 31.782 32.500 -0.138 0.000 1.587 154 K HN 0.818 nan 8.250 nan 0.000 0.279 155 G N -0.798 107.033 108.800 -1.615 0.000 3.293 155 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.157 155 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.157 155 G C 0.975 174.748 174.900 -1.878 0.000 1.298 155 G CA 0.145 43.944 45.100 -2.167 0.000 0.831 155 G HN 0.423 nan 8.290 nan 0.000 0.902 156 S N 1.558 116.343 115.700 -1.525 0.000 2.371 156 S HA 0.034 4.504 4.470 -0.000 0.000 0.224 156 S C 0.514 174.619 174.600 -0.825 0.000 1.029 156 S CA 1.408 59.016 58.200 -0.987 0.000 0.978 156 S CB -0.915 61.708 63.200 -0.962 0.000 0.833 156 S HN 0.293 nan 8.310 nan 0.000 0.466 157 P HA -0.081 nan 4.420 nan 0.000 0.214 157 P C 1.788 178.998 177.300 -0.150 0.000 1.163 157 P CA 1.922 64.909 63.100 -0.188 0.000 0.883 157 P CB -0.389 31.275 31.700 -0.060 0.000 0.788 158 A N 0.685 123.290 122.820 -0.359 0.000 1.884 158 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 158 A C 2.388 179.867 177.584 -0.175 0.000 1.197 158 A CA 2.048 53.907 52.037 -0.296 0.000 0.637 158 A CB -1.565 17.037 19.000 -0.664 0.000 0.827 158 A HN 0.044 nan 8.150 nan 0.000 0.450 159 I N -1.759 118.654 120.570 -0.261 0.000 2.052 159 I HA -0.250 3.920 4.170 -0.000 0.000 0.235 159 I C 2.361 178.505 176.117 0.046 0.000 1.046 159 I CA 1.885 63.157 61.300 -0.046 0.000 1.308 159 I CB -1.599 36.389 38.000 -0.020 0.000 1.031 159 I HN 0.410 nan 8.210 nan 0.000 0.395 160 F N 1.725 121.629 119.950 -0.077 0.000 2.184 160 F HA -0.329 4.198 4.527 -0.000 0.000 0.301 160 F C 2.656 178.467 175.800 0.019 0.000 1.076 160 F CA 2.041 60.050 58.000 0.016 0.000 1.295 160 F CB -0.577 38.495 39.000 0.120 0.000 1.026 160 F HN 0.182 nan 8.300 nan 0.000 0.494 161 Q N 0.399 120.241 119.800 0.070 0.000 2.293 161 Q HA -0.356 3.984 4.340 -0.000 0.000 0.218 161 Q C 2.341 178.285 176.000 -0.093 0.000 1.015 161 Q CA 2.755 58.562 55.803 0.006 0.000 0.941 161 Q CB -0.791 27.956 28.738 0.016 0.000 0.979 161 Q HN 0.517 nan 8.270 nan 0.000 0.416 162 S N -1.916 113.699 115.700 -0.142 0.000 2.357 162 S HA -0.076 4.394 4.470 -0.000 0.000 0.221 162 S C 2.056 176.502 174.600 -0.257 0.000 1.031 162 S CA 1.195 59.304 58.200 -0.152 0.000 0.982 162 S CB -0.512 62.619 63.200 -0.114 0.000 0.853 162 S HN 0.420 nan 8.310 nan 0.000 0.458 163 S N 1.178 116.597 115.700 -0.467 0.000 2.419 163 S HA -0.045 4.425 4.470 -0.000 0.000 0.235 163 S C 1.648 175.943 174.600 -0.508 0.000 1.019 163 S CA 1.511 59.343 58.200 -0.613 0.000 0.982 163 S CB -0.538 61.986 63.200 -1.126 0.000 0.789 163 S HN 0.527 nan 8.310 nan 0.000 0.490 164 M N 2.091 121.433 119.600 -0.431 0.000 2.334 164 M HA -0.132 4.348 4.480 -0.000 0.000 0.265 164 M C 2.536 178.781 176.300 -0.092 0.000 1.085 164 M CA 2.481 57.701 55.300 -0.133 0.000 1.093 164 M CB -1.579 31.030 32.600 0.016 0.000 1.237 164 M HN 0.448 nan 8.290 nan 0.000 0.457 165 T N -1.138 113.380 114.554 -0.061 0.000 2.602 165 T HA -0.368 3.982 4.350 -0.000 0.000 0.264 165 T C 1.898 176.561 174.700 -0.062 0.000 1.085 165 T CA 2.530 64.610 62.100 -0.035 0.000 1.164 165 T CB -1.035 67.816 68.868 -0.029 0.000 0.860 165 T HN 0.538 nan 8.240 nan 0.000 0.442 166 K N 0.662 120.992 120.400 -0.117 0.000 2.189 166 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 166 K C 2.279 178.772 176.600 -0.178 0.000 1.046 166 K CA 2.033 58.230 56.287 -0.151 0.000 0.928 166 K CB -0.360 32.019 32.500 -0.202 0.000 0.720 166 K HN 0.641 nan 8.250 nan 0.000 0.458 167 I N 0.054 120.525 120.570 -0.166 0.000 2.385 167 I HA -0.191 3.979 4.170 -0.000 0.000 0.244 167 I C 2.149 178.302 176.117 0.061 0.000 1.089 167 I CA 0.385 61.592 61.300 -0.155 0.000 1.410 167 I CB -0.164 37.754 38.000 -0.136 0.000 1.117 167 I HN 0.113 nan 8.210 nan 0.000 0.429 168 L N 0.696 121.959 121.223 0.067 0.000 2.042 168 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 168 L C 2.508 179.473 176.870 0.160 0.000 1.076 168 L CA 1.350 56.273 54.840 0.138 0.000 0.749 168 L CB -0.669 41.441 42.059 0.084 0.000 0.893 168 L HN 0.289 nan 8.230 nan 0.000 0.432 169 E N 0.236 120.488 120.200 0.087 0.000 2.181 169 E HA -0.257 4.093 4.350 -0.000 0.000 0.225 169 E C -0.554 176.097 176.600 0.085 0.000 1.073 169 E CA 2.457 58.898 56.400 0.068 0.000 0.916 169 E CB -1.167 28.548 29.700 0.025 0.000 0.793 169 E HN 0.292 nan 8.360 nan 0.000 0.472 170 P HA -0.129 nan 4.420 nan 0.000 0.210 170 P C 1.335 178.655 177.300 0.033 0.000 1.189 170 P CA 1.572 64.707 63.100 0.059 0.000 0.920 170 P CB -0.343 31.411 31.700 0.090 0.000 0.782 171 F N 0.870 120.764 119.950 -0.093 0.000 2.115 171 F HA -0.263 4.264 4.527 -0.000 0.000 0.300 171 F C 1.909 177.689 175.800 -0.033 0.000 1.092 171 F CA 1.832 59.778 58.000 -0.090 0.000 1.245 171 F CB -0.540 38.437 39.000 -0.038 0.000 0.995 171 F HN -0.205 nan 8.300 nan 0.000 0.481 172 K N 0.153 120.727 120.400 0.289 0.000 2.057 172 K HA -0.198 4.122 4.320 -0.000 0.000 0.206 172 K C 2.149 178.768 176.600 0.033 0.000 1.050 172 K CA 1.401 57.801 56.287 0.189 0.000 0.935 172 K CB -0.263 32.330 32.500 0.155 0.000 0.715 172 K HN 0.257 nan 8.250 nan 0.000 0.439 173 K N 1.562 121.970 120.400 0.012 0.000 1.975 173 K HA -0.300 4.020 4.320 -0.000 0.000 0.225 173 K C 2.070 178.627 176.600 -0.072 0.000 1.050 173 K CA 2.111 58.384 56.287 -0.023 0.000 0.992 173 K CB -0.148 32.342 32.500 -0.017 0.000 0.738 173 K HN 0.123 nan 8.250 nan 0.000 0.446 174 Q N 0.364 120.090 119.800 -0.124 0.000 2.014 174 Q HA -0.111 4.228 4.340 -0.000 0.000 0.207 174 Q C 0.429 176.299 176.000 -0.217 0.000 0.993 174 Q CA 1.208 56.909 55.803 -0.170 0.000 0.850 174 Q CB -0.256 28.355 28.738 -0.211 0.000 0.916 174 Q HN 0.385 nan 8.270 nan 0.000 0.417 175 N N 2.054 120.532 118.700 -0.370 0.000 2.605 175 N HA 0.060 4.799 4.740 -0.000 0.000 0.258 175 N C -2.183 173.244 175.510 -0.138 0.000 1.156 175 N CA -0.519 52.318 53.050 -0.355 0.000 1.008 175 N CB 0.946 38.965 38.487 -0.780 0.000 1.354 175 N HN 0.210 nan 8.380 nan 0.000 0.509 176 P HA 0.195 nan 4.420 nan 0.000 0.266 176 P C 0.325 177.621 177.300 -0.005 0.000 1.381 176 P CA 0.144 63.230 63.100 -0.023 0.000 0.940 176 P CB 0.739 32.421 31.700 -0.029 0.000 1.435 177 D N -0.425 119.971 120.400 -0.007 0.000 2.323 177 D HA 0.117 4.757 4.640 -0.000 0.000 0.218 177 D C 0.707 177.026 176.300 0.031 0.000 0.973 177 D CA 0.193 54.197 54.000 0.006 0.000 0.890 177 D CB -0.034 40.764 40.800 -0.003 0.000 1.011 177 D HN 0.044 nan 8.370 nan 0.000 0.499 178 I N 1.853 122.458 120.570 0.058 0.000 2.618 178 I HA 0.012 4.182 4.170 -0.000 0.000 0.284 178 I C 0.156 176.333 176.117 0.099 0.000 1.146 178 I CA -0.470 60.891 61.300 0.102 0.000 1.425 178 I CB 1.008 39.125 38.000 0.195 0.000 1.383 178 I HN -0.128 nan 8.210 nan 0.000 0.562 179 V N 6.317 126.276 119.914 0.076 0.000 2.465 179 V HA 0.505 4.625 4.120 -0.000 0.000 0.279 179 V C -0.144 175.993 176.094 0.072 0.000 1.045 179 V CA -0.391 61.942 62.300 0.055 0.000 0.938 179 V CB 1.223 33.057 31.823 0.018 0.000 0.986 179 V HN 0.504 nan 8.190 nan 0.000 0.467 180 I N 6.222 126.833 120.570 0.069 0.000 2.495 180 I HA 0.397 4.567 4.170 -0.000 0.000 0.277 180 I C -0.159 176.003 176.117 0.075 0.000 1.045 180 I CA -0.258 61.087 61.300 0.074 0.000 1.135 180 I CB 1.377 39.413 38.000 0.061 0.000 1.241 180 I HN 0.998 nan 8.210 nan 0.000 0.469 181 C N 4.909 124.268 119.300 0.098 0.000 2.417 181 C HA 0.703 5.163 4.460 -0.000 0.000 0.324 181 C C -0.283 174.818 174.990 0.186 0.000 1.240 181 C CA -0.392 58.678 59.018 0.087 0.000 1.632 181 C CB 1.596 29.320 27.740 -0.026 0.000 2.241 181 C HN 0.881 nan 8.230 nan 0.000 0.499 182 Q N 2.233 122.142 119.800 0.181 0.000 2.257 182 Q HA 0.614 4.953 4.340 -0.000 0.000 0.262 182 Q C -2.033 174.121 176.000 0.257 0.000 0.997 182 Q CA -0.503 55.450 55.803 0.250 0.000 0.873 182 Q CB 1.994 30.844 28.738 0.187 0.000 1.312 182 Q HN 0.913 nan 8.270 nan 0.000 0.450 183 Y N 4.172 124.564 120.300 0.153 0.000 2.396 183 Y HA 0.312 4.862 4.550 -0.000 0.000 0.332 183 Y C 0.192 176.193 175.900 0.169 0.000 1.034 183 Y CA -0.453 57.683 58.100 0.060 0.000 1.057 183 Y CB 1.257 39.639 38.460 -0.130 0.000 1.220 183 Y HN 1.056 nan 8.280 nan 0.000 0.440 184 M N 2.368 121.572 119.600 -0.661 0.000 7.319 184 M HA -0.431 4.048 4.480 -0.000 0.000 0.303 184 M C 0.250 176.535 176.300 -0.026 0.000 0.480 184 M CA 2.850 57.863 55.300 -0.478 0.000 1.311 184 M CB -1.283 30.937 32.600 -0.634 0.000 0.421 184 M HN 0.825 nan 8.290 nan 0.000 0.657 185 D N -0.126 120.340 120.400 0.110 0.000 2.301 185 D HA 0.178 4.818 4.640 -0.000 0.000 0.206 185 D C -0.296 176.058 176.300 0.089 0.000 0.979 185 D CA 1.231 55.318 54.000 0.145 0.000 0.874 185 D CB -0.172 40.715 40.800 0.145 0.000 0.968 185 D HN 0.702 nan 8.370 nan 0.000 0.510 186 D N -0.699 119.829 120.400 0.213 0.000 2.326 186 D HA 0.443 5.083 4.640 -0.000 0.000 0.248 186 D C -0.098 176.388 176.300 0.309 0.000 1.001 186 D CA -0.647 53.456 54.000 0.172 0.000 0.961 186 D CB 1.678 42.544 40.800 0.110 0.000 1.183 186 D HN -0.119 nan 8.370 nan 0.000 0.502 187 L N 0.073 121.407 121.223 0.185 0.000 2.416 187 L HA 0.396 4.736 4.340 -0.000 0.000 0.262 187 L C -0.903 176.124 176.870 0.261 0.000 1.093 187 L CA -0.823 54.172 54.840 0.257 0.000 0.801 187 L CB 0.578 42.697 42.059 0.101 0.000 1.191 187 L HN 0.396 nan 8.230 nan 0.000 0.459 188 Y N 0.625 120.991 120.300 0.111 0.000 2.646 188 Y HA 0.324 4.874 4.550 -0.000 0.000 0.334 188 Y C -0.418 175.527 175.900 0.075 0.000 1.004 188 Y CA -0.903 57.268 58.100 0.118 0.000 1.301 188 Y CB 1.266 39.811 38.460 0.142 0.000 1.093 188 Y HN 0.059 nan 8.280 nan 0.000 0.530 189 V N 3.057 123.037 119.914 0.111 0.000 2.389 189 V HA 0.700 4.820 4.120 -0.000 0.000 0.264 189 V C 0.693 176.863 176.094 0.126 0.000 1.049 189 V CA -0.356 61.984 62.300 0.066 0.000 0.932 189 V CB 0.574 32.372 31.823 -0.040 0.000 1.011 189 V HN 0.809 nan 8.190 nan 0.000 0.475 190 G N 3.289 112.167 108.800 0.130 0.000 2.568 190 G HA2 0.871 4.830 3.960 -0.000 0.000 0.313 190 G HA3 0.871 4.830 3.960 -0.000 0.000 0.313 190 G C -0.599 174.391 174.900 0.150 0.000 1.227 190 G CA -0.012 45.186 45.100 0.164 0.000 0.979 190 G HN 1.182 nan 8.290 nan 0.000 0.486 191 S N -1.343 114.458 115.700 0.168 0.000 2.707 191 S HA 0.265 4.735 4.470 -0.000 0.000 0.270 191 S C -1.128 173.540 174.600 0.113 0.000 1.031 191 S CA -0.443 57.839 58.200 0.137 0.000 0.866 191 S CB 1.109 64.411 63.200 0.170 0.000 1.114 191 S HN 0.386 nan 8.310 nan 0.000 0.465 192 D N 0.689 121.130 120.400 0.068 0.000 2.398 192 D HA 0.365 5.005 4.640 -0.000 0.000 0.210 192 D C 0.492 176.813 176.300 0.035 0.000 1.094 192 D CA -0.294 53.724 54.000 0.030 0.000 0.839 192 D CB -0.057 40.744 40.800 0.002 0.000 0.963 192 D HN 0.481 nan 8.370 nan 0.000 0.506 193 L N 0.873 122.141 121.223 0.076 0.000 2.498 193 L HA -0.003 4.337 4.340 -0.000 0.000 0.293 193 L C 0.885 177.783 176.870 0.047 0.000 1.271 193 L CA 0.373 55.254 54.840 0.067 0.000 0.831 193 L CB 0.172 42.294 42.059 0.105 0.000 1.091 193 L HN 0.005 nan 8.230 nan 0.000 0.535 194 E N 0.619 120.836 120.200 0.028 0.000 2.313 194 E HA 0.110 4.460 4.350 -0.000 0.000 0.276 194 E C 0.955 177.569 176.600 0.024 0.000 1.031 194 E CA -0.481 55.920 56.400 0.002 0.000 0.857 194 E CB 0.751 30.449 29.700 -0.004 0.000 1.040 194 E HN 0.283 nan 8.360 nan 0.000 0.408 195 I N 3.174 123.736 120.570 -0.013 0.000 2.720 195 I HA -0.408 3.761 4.170 -0.000 0.000 0.208 195 I C 2.106 178.259 176.117 0.059 0.000 0.908 195 I CA 2.239 63.541 61.300 0.003 0.000 1.222 195 I CB -2.049 35.930 38.000 -0.034 0.000 0.933 195 I HN 0.865 nan 8.210 nan 0.000 0.360 196 G N 0.121 108.940 108.800 0.033 0.000 2.817 196 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.226 196 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.226 196 G C 1.557 176.491 174.900 0.057 0.000 1.115 196 G CA 1.536 46.660 45.100 0.040 0.000 0.750 196 G HN 0.506 nan 8.290 nan 0.000 0.637 197 Q N -0.678 119.160 119.800 0.063 0.000 2.089 197 Q HA 0.018 4.358 4.340 -0.000 0.000 0.195 197 Q C 2.137 178.195 176.000 0.098 0.000 0.963 197 Q CA 1.563 57.404 55.803 0.064 0.000 0.834 197 Q CB -0.702 28.063 28.738 0.045 0.000 0.906 197 Q HN 0.832 nan 8.270 nan 0.000 0.452 198 H N 1.301 120.384 119.070 0.022 0.000 2.261 198 H HA -0.176 4.380 4.556 -0.000 0.000 0.290 198 H C 2.034 177.383 175.328 0.036 0.000 1.081 198 H CA 2.741 58.809 56.048 0.034 0.000 1.196 198 H CB 0.094 29.869 29.762 0.022 0.000 1.350 198 H HN 0.078 nan 8.280 nan 0.000 0.498 199 R N -0.834 119.841 120.500 0.291 0.000 2.227 199 R HA -0.236 4.104 4.340 -0.000 0.000 0.259 199 R C 2.393 178.729 176.300 0.061 0.000 1.139 199 R CA 2.537 58.740 56.100 0.171 0.000 0.969 199 R CB -1.080 29.290 30.300 0.116 0.000 0.903 199 R HN 0.594 nan 8.270 nan 0.000 0.452 200 T N 0.886 115.472 114.554 0.054 0.000 2.701 200 T HA -0.072 4.277 4.350 -0.000 0.000 0.263 200 T C 1.692 176.425 174.700 0.054 0.000 1.040 200 T CA 0.753 62.880 62.100 0.046 0.000 1.147 200 T CB -0.105 68.788 68.868 0.042 0.000 0.865 200 T HN 0.092 nan 8.240 nan 0.000 0.426 201 K N 0.991 121.417 120.400 0.043 0.000 2.127 201 K HA -0.038 4.282 4.320 -0.000 0.000 0.208 201 K C 2.244 178.921 176.600 0.128 0.000 1.047 201 K CA 0.877 57.247 56.287 0.138 0.000 0.927 201 K CB -0.676 31.882 32.500 0.097 0.000 0.716 201 K HN 0.352 nan 8.250 nan 0.000 0.450 202 I N 0.860 121.389 120.570 -0.069 0.000 2.142 202 I HA -0.227 3.943 4.170 -0.000 0.000 0.240 202 I C 2.375 178.481 176.117 -0.018 0.000 1.078 202 I CA 1.271 62.509 61.300 -0.104 0.000 1.343 202 I CB -1.035 36.911 38.000 -0.090 0.000 1.046 202 I HN 0.185 nan 8.210 nan 0.000 0.405 203 E N 1.256 121.471 120.200 0.025 0.000 2.160 203 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 203 E C 2.029 178.675 176.600 0.076 0.000 0.991 203 E CA 1.469 57.897 56.400 0.045 0.000 0.810 203 E CB -0.073 29.654 29.700 0.046 0.000 0.742 203 E HN 0.419 nan 8.360 nan 0.000 0.466 204 E N -0.489 119.786 120.200 0.125 0.000 2.017 204 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 204 E C 2.012 178.745 176.600 0.221 0.000 0.997 204 E CA 1.173 57.682 56.400 0.182 0.000 0.804 204 E CB -0.277 29.571 29.700 0.247 0.000 0.757 204 E HN 0.234 nan 8.360 nan 0.000 0.448 205 L N 1.430 122.773 121.223 0.201 0.000 1.965 205 L HA -0.327 4.013 4.340 -0.000 0.000 0.226 205 L C 2.326 179.233 176.870 0.062 0.000 1.083 205 L CA 1.998 56.821 54.840 -0.028 0.000 0.790 205 L CB -0.403 41.358 42.059 -0.497 0.000 0.898 205 L HN 0.059 nan 8.230 nan 0.000 0.439 206 R N -1.077 119.428 120.500 0.009 0.000 2.136 206 R HA -0.249 4.090 4.340 -0.000 0.000 0.242 206 R C 2.224 178.555 176.300 0.053 0.000 1.131 206 R CA 2.184 58.294 56.100 0.017 0.000 0.937 206 R CB -0.595 29.711 30.300 0.010 0.000 0.863 206 R HN 0.565 nan 8.270 nan 0.000 0.435 207 Q N -0.837 119.010 119.800 0.078 0.000 2.226 207 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 207 Q C 1.867 177.943 176.000 0.127 0.000 0.975 207 Q CA 1.461 57.312 55.803 0.080 0.000 0.866 207 Q CB -0.345 28.439 28.738 0.076 0.000 0.915 207 Q HN 0.511 nan 8.270 nan 0.000 0.440 208 H N 0.636 119.756 119.070 0.082 0.000 2.268 208 H HA 0.017 4.573 4.556 -0.000 0.000 0.304 208 H C 2.053 177.483 175.328 0.169 0.000 1.064 208 H CA 1.416 57.547 56.048 0.138 0.000 1.316 208 H CB -0.395 29.495 29.762 0.215 0.000 1.386 208 H HN 0.076 nan 8.280 nan 0.000 0.496 209 L N -0.090 121.157 121.223 0.041 0.000 2.021 209 L HA -0.239 4.101 4.340 -0.000 0.000 0.215 209 L C 2.739 179.615 176.870 0.011 0.000 1.074 209 L CA 1.611 56.444 54.840 -0.012 0.000 0.760 209 L CB -0.551 41.510 42.059 0.005 0.000 0.889 209 L HN 0.319 nan 8.230 nan 0.000 0.433 210 L N -0.806 120.424 121.223 0.011 0.000 2.201 210 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 210 L C 2.810 179.671 176.870 -0.015 0.000 1.105 210 L CA 0.865 55.706 54.840 0.003 0.000 0.775 210 L CB -0.170 41.888 42.059 -0.001 0.000 0.913 210 L HN 0.192 nan 8.230 nan 0.000 0.440 211 R N -1.021 119.450 120.500 -0.047 0.000 2.081 211 R HA -0.205 4.135 4.340 -0.000 0.000 0.235 211 R C 1.891 178.053 176.300 -0.231 0.000 1.131 211 R CA 2.030 58.038 56.100 -0.155 0.000 0.960 211 R CB -0.249 29.937 30.300 -0.190 0.000 0.856 211 R HN 0.401 nan 8.270 nan 0.000 0.436 212 W N -1.670 119.566 121.300 -0.107 0.000 2.770 212 W HA 0.145 4.805 4.660 -0.000 0.000 0.256 212 W C 1.414 177.915 176.519 -0.030 0.000 1.291 212 W CA 0.723 58.022 57.345 -0.077 0.000 1.396 212 W CB 0.698 30.079 29.460 -0.131 0.000 1.114 212 W HN 0.443 nan 8.180 nan 0.000 0.637 213 G N -0.664 108.228 108.800 0.154 0.000 3.033 213 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.196 213 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.196 213 G C -0.051 174.892 174.900 0.072 0.000 1.078 213 G CA -0.303 44.863 45.100 0.109 0.000 0.805 213 G HN 0.013 nan 8.290 nan 0.000 0.472 214 L N 4.129 125.405 121.223 0.087 0.000 2.774 214 L HA 0.368 4.707 4.340 -0.000 0.000 0.279 214 L C 0.441 177.302 176.870 -0.015 0.000 1.137 214 L CA 0.246 55.104 54.840 0.030 0.000 1.021 214 L CB -0.188 41.907 42.059 0.060 0.000 1.366 214 L HN 0.310 nan 8.230 nan 0.000 0.471 215 T N 2.363 116.891 114.554 -0.042 0.000 2.919 215 T HA 0.248 4.598 4.350 -0.000 0.000 0.302 215 T C 0.230 174.878 174.700 -0.087 0.000 1.031 215 T CA -0.355 61.712 62.100 -0.055 0.000 1.127 215 T CB 0.777 69.610 68.868 -0.057 0.000 0.952 215 T HN 0.682 nan 8.240 nan 0.000 0.540 216 T N 1.459 115.969 114.554 -0.074 0.000 2.841 216 T HA 0.487 4.837 4.350 -0.000 0.000 0.285 216 T C -2.076 172.571 174.700 -0.089 0.000 0.991 216 T CA -1.516 60.529 62.100 -0.092 0.000 0.966 216 T CB 2.125 70.950 68.868 -0.072 0.000 0.962 216 T HN 0.358 nan 8.240 nan 0.000 0.438 217 P HA 0.170 nan 4.420 nan 0.000 0.260 217 P C 0.196 177.419 177.300 -0.128 0.000 1.222 217 P CA 0.058 63.095 63.100 -0.105 0.000 0.843 217 P CB 0.360 31.993 31.700 -0.112 0.000 1.159 218 D N 1.681 121.981 120.400 -0.166 0.000 2.821 218 D HA -0.010 4.629 4.640 -0.000 0.000 0.224 218 D C -0.024 176.185 176.300 -0.153 0.000 1.071 218 D CA 0.552 54.405 54.000 -0.246 0.000 1.182 218 D CB -0.439 40.168 40.800 -0.321 0.000 1.161 218 D HN 0.141 nan 8.370 nan 0.000 0.449 219 K N 1.554 121.889 120.400 -0.109 0.000 2.201 219 K HA 0.198 4.518 4.320 -0.000 0.000 0.278 219 K C 0.359 176.913 176.600 -0.076 0.000 1.027 219 K CA -0.578 55.677 56.287 -0.053 0.000 0.909 219 K CB 1.467 33.941 32.500 -0.044 0.000 1.062 219 K HN 0.020 nan 8.250 nan 0.000 0.465 220 K N 2.817 123.180 120.400 -0.061 0.000 2.237 220 K HA 0.037 4.357 4.320 -0.000 0.000 0.270 220 K C 1.354 177.753 176.600 -0.334 0.000 1.015 220 K CA -0.347 55.763 56.287 -0.296 0.000 0.949 220 K CB 0.566 32.892 32.500 -0.291 0.000 0.976 220 K HN 0.691 nan 8.250 nan 0.000 0.472 221 H N 1.159 120.261 119.070 0.054 0.000 2.329 221 H HA -0.302 4.254 4.556 -0.000 0.000 0.272 221 H C -0.122 175.219 175.328 0.022 0.000 1.156 221 H CA 1.695 57.760 56.048 0.028 0.000 1.146 221 H CB -0.311 29.465 29.762 0.024 0.000 1.396 221 H HN 0.516 nan 8.280 nan 0.000 0.480 222 Q N -0.730 119.160 119.800 0.151 0.000 2.433 222 Q HA 0.521 4.861 4.340 -0.000 0.000 0.279 222 Q C 1.067 177.102 176.000 0.058 0.000 1.105 222 Q CA 0.108 55.968 55.803 0.096 0.000 0.815 222 Q CB 1.760 30.561 28.738 0.106 0.000 1.403 222 Q HN 0.333 nan 8.270 nan 0.000 0.435 223 K N 1.432 121.857 120.400 0.042 0.000 1.976 223 K HA -0.209 4.111 4.320 -0.000 0.000 0.233 223 K C 0.290 176.910 176.600 0.034 0.000 1.012 223 K CA 2.291 58.596 56.287 0.031 0.000 1.049 223 K CB -0.751 31.765 32.500 0.026 0.000 0.722 223 K HN 0.683 nan 8.250 nan 0.000 0.465 224 E N 0.550 120.771 120.200 0.035 0.000 2.642 224 E HA 0.295 4.645 4.350 -0.000 0.000 0.284 224 E C -2.541 174.079 176.600 0.034 0.000 1.039 224 E CA -1.237 55.184 56.400 0.034 0.000 0.777 224 E CB 1.774 31.491 29.700 0.028 0.000 1.473 224 E HN 0.644 nan 8.360 nan 0.000 0.388 225 P HA 0.667 nan 4.420 nan 0.000 0.330 225 P C -2.174 175.146 177.300 0.033 0.000 1.274 225 P CA -0.670 62.453 63.100 0.039 0.000 0.802 225 P CB 0.991 32.723 31.700 0.053 0.000 1.384 226 P HA 0.255 nan 4.420 nan 0.000 0.427 226 P C -0.118 177.190 177.300 0.014 0.000 1.088 226 P CA 0.014 63.126 63.100 0.020 0.000 1.694 226 P CB 0.248 31.956 31.700 0.013 0.000 1.305 227 F N 1.839 121.796 119.950 0.012 0.000 2.445 227 F HA 0.572 5.099 4.527 -0.000 0.000 0.359 227 F C 0.388 176.194 175.800 0.009 0.000 1.101 227 F CA -1.232 56.771 58.000 0.005 0.000 1.177 227 F CB -0.539 38.459 39.000 -0.002 0.000 1.110 227 F HN -0.050 nan 8.300 nan 0.000 0.522 228 L N 4.603 125.828 121.223 0.004 0.000 2.426 228 L HA 0.640 4.980 4.340 -0.000 0.000 0.271 228 L C 0.035 176.914 176.870 0.015 0.000 1.169 228 L CA 0.122 54.968 54.840 0.010 0.000 0.836 228 L CB 0.141 42.195 42.059 -0.009 0.000 1.112 228 L HN 1.067 nan 8.230 nan 0.000 0.465 229 W N 2.631 123.954 121.300 0.038 0.000 2.874 229 W HA 0.656 5.316 4.660 -0.000 0.000 0.403 229 W C -0.872 175.696 176.519 0.081 0.000 1.144 229 W CA -0.767 56.605 57.345 0.045 0.000 1.175 229 W CB 1.071 30.546 29.460 0.025 0.000 1.483 229 W HN 0.734 nan 8.180 nan 0.000 0.591 230 M N 2.360 122.004 119.600 0.074 0.000 2.063 230 M HA 0.770 5.249 4.480 -0.000 0.000 0.348 230 M C 0.180 176.528 176.300 0.080 0.000 1.180 230 M CA 0.251 55.599 55.300 0.081 0.000 1.059 230 M CB 0.289 32.932 32.600 0.072 0.000 1.544 230 M HN 2.280 nan 8.290 nan 0.000 0.447 231 G N 0.595 109.428 108.800 0.055 0.000 3.392 231 G HA2 0.494 4.454 3.960 -0.000 0.000 0.185 231 G HA3 0.494 4.454 3.960 -0.000 0.000 0.185 231 G C 0.063 175.012 174.900 0.082 0.000 1.206 231 G CA 0.644 45.804 45.100 0.099 0.000 0.776 231 G HN 1.424 nan 8.290 nan 0.000 0.697 232 Y N 0.927 121.203 120.300 -0.040 0.000 2.683 232 Y HA 0.522 5.072 4.550 -0.000 0.000 0.297 232 Y C 0.356 176.198 175.900 -0.096 0.000 1.147 232 Y CA -0.457 57.606 58.100 -0.062 0.000 1.274 232 Y CB -0.322 38.093 38.460 -0.075 0.000 1.143 232 Y HN 0.309 nan 8.280 nan 0.000 0.527 233 E N 1.924 121.860 120.200 -0.440 0.000 1.932 233 E HA 0.282 4.632 4.350 -0.000 0.000 0.259 233 E C -0.740 175.460 176.600 -0.668 0.000 1.099 233 E CA -0.394 55.677 56.400 -0.547 0.000 0.970 233 E CB 0.140 29.552 29.700 -0.480 0.000 1.143 233 E HN 0.470 nan 8.360 nan 0.000 0.441 234 L N 3.070 124.107 121.223 -0.311 0.000 2.490 234 L HA 0.098 4.438 4.340 -0.000 0.000 0.274 234 L C 0.284 176.944 176.870 -0.351 0.000 1.201 234 L CA -0.086 54.673 54.840 -0.136 0.000 0.869 234 L CB 0.087 42.276 42.059 0.216 0.000 1.123 234 L HN 0.590 nan 8.230 nan 0.000 0.484 235 H N 3.129 122.169 119.070 -0.051 0.000 2.360 235 H HA 0.204 4.760 4.556 -0.000 0.000 0.233 235 H C -1.781 173.242 175.328 -0.509 0.000 1.473 235 H CA -2.189 53.731 56.048 -0.213 0.000 1.352 235 H CB 0.620 30.310 29.762 -0.119 0.000 1.493 235 H HN 0.400 nan 8.280 nan 0.000 0.533 236 P HA -0.240 nan 4.420 nan 0.000 0.218 236 P C 1.200 177.922 177.300 -0.963 0.000 1.150 236 P CA 1.773 64.021 63.100 -1.420 0.000 0.841 236 P CB 0.388 31.620 31.700 -0.780 0.000 0.784 237 D N -1.145 118.970 120.400 -0.474 0.000 2.144 237 D HA -0.160 4.480 4.640 -0.000 0.000 0.200 237 D C 1.563 177.738 176.300 -0.208 0.000 0.978 237 D CA 1.322 55.152 54.000 -0.282 0.000 0.833 237 D CB -0.813 39.883 40.800 -0.173 0.000 0.961 237 D HN 0.031 nan 8.370 nan 0.000 0.470 238 K N 0.066 120.368 120.400 -0.164 0.000 2.186 238 K HA 0.065 4.385 4.320 -0.000 0.000 0.202 238 K C 0.377 177.029 176.600 0.087 0.000 1.052 238 K CA 0.107 56.375 56.287 -0.031 0.000 0.965 238 K CB -0.664 31.841 32.500 0.008 0.000 0.746 238 K HN 0.482 nan 8.250 nan 0.000 0.457 239 W N 3.751 125.082 121.300 0.053 0.000 2.469 239 W HA 0.258 4.918 4.660 -0.000 0.000 0.321 239 W C -0.263 176.279 176.519 0.039 0.000 1.415 239 W CA -0.668 56.711 57.345 0.058 0.000 1.308 239 W CB -0.604 28.903 29.460 0.079 0.000 1.368 239 W HN -0.212 nan 8.180 nan 0.000 0.546 240 T N 2.033 116.769 114.554 0.303 0.000 2.819 240 T HA 0.612 4.962 4.350 -0.000 0.000 0.271 240 T C -0.400 174.393 174.700 0.155 0.000 0.986 240 T CA -0.963 61.254 62.100 0.196 0.000 0.989 240 T CB 0.947 69.885 68.868 0.117 0.000 1.396 240 T HN 0.270 nan 8.240 nan 0.000 0.597 241 V N 1.773 121.752 119.914 0.109 0.000 2.383 241 V HA 0.395 4.515 4.120 -0.000 0.000 0.275 241 V C -0.098 176.040 176.094 0.074 0.000 1.036 241 V CA -0.663 61.685 62.300 0.080 0.000 0.889 241 V CB 0.931 32.805 31.823 0.085 0.000 0.985 241 V HN 0.756 nan 8.190 nan 0.000 0.459 242 Q N 8.321 128.155 119.800 0.057 0.000 2.423 242 Q HA 0.323 4.663 4.340 -0.000 0.000 0.235 242 Q C -2.150 173.928 176.000 0.129 0.000 1.100 242 Q CA -1.431 54.429 55.803 0.095 0.000 0.908 242 Q CB 0.860 29.654 28.738 0.092 0.000 1.312 242 Q HN 0.579 nan 8.270 nan 0.000 0.497 243 P HA 0.110 nan 4.420 nan 0.000 0.274 243 P C -0.323 177.095 177.300 0.197 0.000 1.256 243 P CA -0.393 62.798 63.100 0.153 0.000 0.795 243 P CB 0.699 32.461 31.700 0.103 0.000 1.038 244 I N -1.250 119.453 120.570 0.221 0.000 2.337 244 I HA 0.405 4.575 4.170 -0.000 0.000 0.291 244 I C -0.551 175.659 176.117 0.155 0.000 1.046 244 I CA -0.733 60.721 61.300 0.257 0.000 1.324 244 I CB 0.667 38.872 38.000 0.342 0.000 1.409 244 I HN -0.107 nan 8.210 nan 0.000 0.494 245 V N 6.880 126.852 119.914 0.095 0.000 2.715 245 V HA 0.499 4.619 4.120 -0.000 0.000 0.310 245 V C 0.317 176.405 176.094 -0.010 0.000 1.054 245 V CA -0.756 61.556 62.300 0.019 0.000 0.928 245 V CB 1.944 33.747 31.823 -0.033 0.000 1.007 245 V HN 0.657 nan 8.190 nan 0.000 0.437 246 L N 4.583 125.809 121.223 0.004 0.000 2.399 246 L HA 0.550 4.890 4.340 -0.000 0.000 0.265 246 L C -1.930 174.909 176.870 -0.051 0.000 1.089 246 L CA -1.604 53.242 54.840 0.011 0.000 0.802 246 L CB 1.007 43.120 42.059 0.090 0.000 1.180 246 L HN 0.471 nan 8.230 nan 0.000 0.454 247 P HA 0.158 nan 4.420 nan 0.000 0.274 247 P C -1.454 175.748 177.300 -0.163 0.000 1.256 247 P CA -0.483 62.479 63.100 -0.229 0.000 0.795 247 P CB 0.684 32.137 31.700 -0.411 0.000 1.038 248 E N 0.541 120.635 120.200 -0.178 0.000 2.227 248 E HA 0.664 5.014 4.350 -0.000 0.000 0.268 248 E C -0.756 175.776 176.600 -0.114 0.000 0.907 248 E CA -1.044 55.324 56.400 -0.054 0.000 0.786 248 E CB 2.250 31.930 29.700 -0.033 0.000 1.191 248 E HN 0.329 nan 8.360 nan 0.000 0.411 249 K N 0.763 121.207 120.400 0.074 0.000 2.579 249 K HA 0.233 4.553 4.320 -0.000 0.000 0.284 249 K C -1.217 175.495 176.600 0.187 0.000 0.990 249 K CA -0.659 55.660 56.287 0.053 0.000 0.880 249 K CB 1.723 34.008 32.500 -0.358 0.000 1.488 249 K HN 0.592 nan 8.250 nan 0.000 0.425 250 D N -0.476 119.997 120.400 0.122 0.000 2.516 250 D HA 0.071 4.711 4.640 -0.000 0.000 0.241 250 D C -0.222 176.140 176.300 0.103 0.000 1.246 250 D CA -0.006 54.060 54.000 0.109 0.000 0.808 250 D CB 1.126 41.957 40.800 0.052 0.000 1.147 250 D HN 0.193 nan 8.370 nan 0.000 0.527 251 S N 0.718 116.480 115.700 0.103 0.000 2.694 251 S HA 0.157 4.627 4.470 -0.000 0.000 0.232 251 S C -0.973 173.699 174.600 0.120 0.000 1.017 251 S CA -0.674 57.578 58.200 0.086 0.000 1.139 251 S CB 0.076 63.290 63.200 0.024 0.000 1.247 251 S HN 0.120 nan 8.310 nan 0.000 0.452 252 W N 3.354 124.648 121.300 -0.010 0.000 2.356 252 W HA 0.342 5.002 4.660 -0.000 0.000 0.311 252 W C 1.229 177.745 176.519 -0.005 0.000 1.328 252 W CA -0.344 56.995 57.345 -0.009 0.000 1.251 252 W CB 0.112 29.568 29.460 -0.007 0.000 1.280 252 W HN 0.240 nan 8.180 nan 0.000 0.524 253 T N -1.307 113.377 114.554 0.216 0.000 2.891 253 T HA 0.234 4.584 4.350 -0.000 0.000 0.294 253 T C 1.061 175.844 174.700 0.138 0.000 1.065 253 T CA -0.753 61.429 62.100 0.138 0.000 0.936 253 T CB 0.401 69.318 68.868 0.081 0.000 1.415 253 T HN 0.146 nan 8.240 nan 0.000 0.572 254 V N 1.092 121.058 119.914 0.087 0.000 2.453 254 V HA -0.120 3.999 4.120 -0.000 0.000 0.247 254 V C 2.685 178.829 176.094 0.083 0.000 1.048 254 V CA 1.941 64.285 62.300 0.072 0.000 1.049 254 V CB -1.325 30.526 31.823 0.046 0.000 0.672 254 V HN 0.895 nan 8.190 nan 0.000 0.457 255 N N 0.269 119.014 118.700 0.074 0.000 2.006 255 N HA -0.255 4.485 4.740 -0.000 0.000 0.196 255 N C 1.548 177.118 175.510 0.101 0.000 1.057 255 N CA 2.001 55.091 53.050 0.067 0.000 0.853 255 N CB -0.133 38.381 38.487 0.045 0.000 1.051 255 N HN 0.474 nan 8.380 nan 0.000 0.423 256 D N 0.444 120.915 120.400 0.119 0.000 2.268 256 D HA -0.239 4.401 4.640 -0.000 0.000 0.189 256 D C 1.957 178.459 176.300 0.336 0.000 1.010 256 D CA 1.807 55.919 54.000 0.187 0.000 0.862 256 D CB -0.271 40.678 40.800 0.248 0.000 0.943 256 D HN 0.307 nan 8.370 nan 0.000 0.451 257 I N 0.592 121.357 120.570 0.325 0.000 2.118 257 I HA -0.267 3.903 4.170 -0.000 0.000 0.241 257 I C 2.387 178.604 176.117 0.165 0.000 1.070 257 I CA 1.398 62.835 61.300 0.227 0.000 1.327 257 I CB -1.360 36.681 38.000 0.068 0.000 1.034 257 I HN 0.229 nan 8.210 nan 0.000 0.405 258 Q N 0.754 120.625 119.800 0.118 0.000 1.967 258 Q HA -0.276 4.064 4.340 -0.000 0.000 0.210 258 Q C 2.289 178.349 176.000 0.099 0.000 1.005 258 Q CA 2.289 58.145 55.803 0.089 0.000 0.862 258 Q CB -0.200 28.579 28.738 0.068 0.000 0.939 258 Q HN 0.481 nan 8.270 nan 0.000 0.417 259 K N 0.182 120.640 120.400 0.098 0.000 2.052 259 K HA -0.251 4.069 4.320 -0.000 0.000 0.215 259 K C 2.116 178.784 176.600 0.114 0.000 1.053 259 K CA 1.573 57.910 56.287 0.084 0.000 0.934 259 K CB -0.546 31.989 32.500 0.059 0.000 0.717 259 K HN 0.112 nan 8.250 nan 0.000 0.450 260 L N 1.580 122.906 121.223 0.171 0.000 1.965 260 L HA -0.271 4.069 4.340 -0.000 0.000 0.226 260 L C 2.190 179.154 176.870 0.158 0.000 1.083 260 L CA 1.846 56.812 54.840 0.211 0.000 0.790 260 L CB -0.892 41.389 42.059 0.370 0.000 0.898 260 L HN 0.090 nan 8.230 nan 0.000 0.439 261 V N 0.063 120.054 119.914 0.129 0.000 2.277 261 V HA -0.333 3.787 4.120 -0.000 0.000 0.253 261 V C 2.605 178.767 176.094 0.115 0.000 1.067 261 V CA 2.088 64.448 62.300 0.101 0.000 1.047 261 V CB -2.520 29.347 31.823 0.074 0.000 0.649 261 V HN 0.664 nan 8.190 nan 0.000 0.447 262 G N -0.123 108.743 108.800 0.110 0.000 2.459 262 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.217 262 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.217 262 G C 1.633 176.629 174.900 0.161 0.000 1.183 262 G CA 1.226 46.395 45.100 0.114 0.000 0.776 262 G HN 0.565 nan 8.290 nan 0.000 0.552 263 K N -0.100 120.396 120.400 0.159 0.000 2.057 263 K HA 0.039 4.358 4.320 -0.000 0.000 0.207 263 K C 2.549 179.344 176.600 0.325 0.000 1.049 263 K CA 0.940 57.364 56.287 0.228 0.000 0.931 263 K CB -0.245 32.359 32.500 0.173 0.000 0.714 263 K HN 0.359 nan 8.250 nan 0.000 0.440 264 L N 0.840 122.198 121.223 0.225 0.000 2.109 264 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 264 L C 2.250 179.223 176.870 0.173 0.000 1.086 264 L CA 1.294 56.247 54.840 0.188 0.000 0.760 264 L CB -0.568 41.569 42.059 0.129 0.000 0.910 264 L HN 0.343 nan 8.230 nan 0.000 0.437 265 N N -0.422 118.382 118.700 0.174 0.000 2.348 265 N HA -0.282 4.458 4.740 -0.000 0.000 0.185 265 N C 1.649 177.282 175.510 0.205 0.000 1.019 265 N CA 1.242 54.385 53.050 0.155 0.000 0.880 265 N CB -0.169 38.403 38.487 0.141 0.000 0.965 265 N HN 0.450 nan 8.380 nan 0.000 0.437 266 W N 0.677 122.017 121.300 0.068 0.000 2.501 266 W HA 0.313 4.973 4.660 -0.000 0.000 0.309 266 W C 2.249 178.810 176.519 0.070 0.000 1.165 266 W CA 1.426 58.811 57.345 0.067 0.000 1.381 266 W CB -0.897 28.582 29.460 0.031 0.000 1.142 266 W HN 0.068 nan 8.180 nan 0.000 0.509 267 A N 0.177 122.881 122.820 -0.193 0.000 2.093 267 A HA -0.275 4.045 4.320 -0.000 0.000 0.222 267 A C 2.044 179.497 177.584 -0.218 0.000 1.162 267 A CA 2.194 53.963 52.037 -0.448 0.000 0.655 267 A CB -1.475 17.541 19.000 0.028 0.000 0.805 267 A HN 0.369 nan 8.150 nan 0.000 0.461 268 S N -1.095 114.562 115.700 -0.072 0.000 2.595 268 S HA -0.132 4.338 4.470 -0.000 0.000 0.235 268 S C 1.782 176.343 174.600 -0.065 0.000 0.974 268 S CA 1.212 59.402 58.200 -0.016 0.000 0.942 268 S CB -0.405 62.813 63.200 0.030 0.000 0.766 268 S HN 0.723 nan 8.310 nan 0.000 0.536 269 Q N -0.648 119.058 119.800 -0.156 0.000 2.354 269 Q HA 0.114 4.453 4.340 -0.000 0.000 0.203 269 Q C 2.185 178.107 176.000 -0.130 0.000 0.933 269 Q CA 1.262 57.010 55.803 -0.092 0.000 0.901 269 Q CB -0.054 28.733 28.738 0.083 0.000 1.007 269 Q HN 0.768 nan 8.270 nan 0.000 0.495 270 I N -1.073 119.302 120.570 -0.324 0.000 2.962 270 I HA 0.023 4.193 4.170 -0.000 0.000 0.246 270 I C 0.520 176.391 176.117 -0.410 0.000 1.091 270 I CA 0.696 61.703 61.300 -0.488 0.000 1.469 270 I CB -0.424 37.002 38.000 -0.957 0.000 1.324 270 I HN 0.021 nan 8.210 nan 0.000 0.461 271 Y N 2.244 122.471 120.300 -0.121 0.000 2.880 271 Y HA 0.443 4.993 4.550 -0.000 0.000 0.329 271 Y C -1.671 174.211 175.900 -0.031 0.000 1.156 271 Y CA -3.105 54.960 58.100 -0.058 0.000 1.348 271 Y CB -0.203 38.221 38.460 -0.060 0.000 1.280 271 Y HN 0.301 nan 8.280 nan 0.000 0.516 272 P HA -0.142 nan 4.420 nan 0.000 0.234 272 P C 1.378 178.725 177.300 0.079 0.000 1.162 272 P CA 1.138 64.284 63.100 0.077 0.000 0.759 272 P CB 0.186 31.926 31.700 0.066 0.000 0.813 273 G N -0.093 108.768 108.800 0.102 0.000 2.598 273 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.215 273 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.215 273 G C 0.840 175.766 174.900 0.044 0.000 1.131 273 G CA -0.171 44.969 45.100 0.066 0.000 0.785 273 G HN 0.266 nan 8.290 nan 0.000 0.539 274 I N 0.127 120.730 120.570 0.055 0.000 2.938 274 I HA 0.235 4.405 4.170 -0.000 0.000 0.285 274 I C 0.167 176.303 176.117 0.032 0.000 1.182 274 I CA 0.160 61.483 61.300 0.038 0.000 1.388 274 I CB 0.925 38.959 38.000 0.056 0.000 1.390 274 I HN -0.109 nan 8.210 nan 0.000 0.600 275 K N 2.707 123.122 120.400 0.024 0.000 2.512 275 K HA 0.501 4.821 4.320 -0.000 0.000 0.263 275 K C -0.216 176.396 176.600 0.019 0.000 0.966 275 K CA -0.481 55.818 56.287 0.020 0.000 0.851 275 K CB 2.477 34.983 32.500 0.010 0.000 1.395 275 K HN 0.374 nan 8.250 nan 0.000 0.440 276 V N 0.920 120.844 119.914 0.017 0.000 3.071 276 V HA 0.012 4.132 4.120 -0.000 0.000 0.244 276 V C 1.264 177.360 176.094 0.003 0.000 1.644 276 V CA 0.321 62.630 62.300 0.014 0.000 1.090 276 V CB 0.159 32.001 31.823 0.033 0.000 0.981 276 V HN 0.696 nan 8.190 nan 0.000 0.422 277 R N 0.919 121.422 120.500 0.005 0.000 2.165 277 R HA -0.294 4.046 4.340 -0.000 0.000 0.254 277 R C 2.153 178.446 176.300 -0.012 0.000 1.153 277 R CA 2.652 58.752 56.100 -0.000 0.000 0.971 277 R CB -1.169 29.132 30.300 0.002 0.000 0.878 277 R HN 0.778 nan 8.270 nan 0.000 0.449 278 Q N 0.746 120.536 119.800 -0.018 0.000 2.500 278 Q HA -0.025 4.314 4.340 -0.000 0.000 0.213 278 Q C 1.789 177.761 176.000 -0.046 0.000 0.974 278 Q CA 1.339 57.124 55.803 -0.029 0.000 0.918 278 Q CB -0.199 28.522 28.738 -0.029 0.000 0.980 278 Q HN 0.274 nan 8.270 nan 0.000 0.505 279 L N -1.398 119.798 121.223 -0.045 0.000 2.858 279 L HA 0.323 4.663 4.340 -0.000 0.000 0.251 279 L C 1.548 178.389 176.870 -0.047 0.000 1.149 279 L CA 1.158 55.957 54.840 -0.070 0.000 0.955 279 L CB 0.909 42.925 42.059 -0.070 0.000 1.289 279 L HN 0.233 nan 8.230 nan 0.000 0.542 280 S N -1.084 114.601 115.700 -0.024 0.000 2.511 280 S HA 0.147 4.617 4.470 -0.000 0.000 0.214 280 S C 1.927 176.521 174.600 -0.011 0.000 0.997 280 S CA 0.608 58.803 58.200 -0.008 0.000 0.908 280 S CB 0.303 63.505 63.200 0.005 0.000 0.803 280 S HN 0.430 nan 8.310 nan 0.000 0.504 281 K N 1.668 122.056 120.400 -0.019 0.000 2.243 281 K HA 0.357 4.676 4.320 -0.000 0.000 0.201 281 K C 1.708 178.294 176.600 -0.023 0.000 1.051 281 K CA 0.412 56.688 56.287 -0.017 0.000 0.970 281 K CB -1.154 31.334 32.500 -0.019 0.000 0.755 281 K HN 0.368 nan 8.250 nan 0.000 0.465 282 L N 0.193 121.394 121.223 -0.037 0.000 2.263 282 L HA -0.099 4.241 4.340 -0.000 0.000 0.216 282 L C 1.865 178.719 176.870 -0.026 0.000 1.111 282 L CA 1.082 55.896 54.840 -0.044 0.000 0.773 282 L CB -0.122 41.892 42.059 -0.076 0.000 0.906 282 L HN 0.346 nan 8.230 nan 0.000 0.439 283 L N -1.615 119.599 121.223 -0.015 0.000 2.640 283 L HA 0.108 4.448 4.340 -0.000 0.000 0.230 283 L C 0.633 177.504 176.870 0.001 0.000 1.123 283 L CA -0.587 54.252 54.840 -0.002 0.000 0.900 283 L CB -0.082 41.981 42.059 0.007 0.000 1.146 283 L HN -0.005 nan 8.230 nan 0.000 0.484 284 R N 1.990 122.489 120.500 -0.002 0.000 2.500 284 R HA 0.296 4.636 4.340 -0.000 0.000 0.281 284 R C 0.580 176.881 176.300 0.002 0.000 0.953 284 R CA 0.824 56.924 56.100 0.000 0.000 1.108 284 R CB -0.713 29.585 30.300 -0.003 0.000 0.901 284 R HN 0.386 nan 8.270 nan 0.000 0.410 285 G N 1.472 110.275 108.800 0.005 0.000 2.690 285 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.686 285 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.686 285 G C -0.494 174.411 174.900 0.008 0.000 1.277 285 G CA -0.405 44.698 45.100 0.006 0.000 0.799 285 G HN 0.851 nan 8.290 nan 0.000 0.613 286 T N -0.614 113.945 114.554 0.009 0.000 3.162 286 T HA 0.614 4.964 4.350 -0.000 0.000 0.316 286 T C 0.400 175.106 174.700 0.011 0.000 1.182 286 T CA -0.141 61.965 62.100 0.011 0.000 1.015 286 T CB 0.549 69.423 68.868 0.011 0.000 1.089 286 T HN 0.662 nan 8.240 nan 0.000 0.646 287 K N 1.645 122.052 120.400 0.012 0.000 2.132 287 K HA 0.742 5.061 4.320 -0.000 0.000 0.241 287 K C 0.739 177.348 176.600 0.016 0.000 1.000 287 K CA -0.946 55.349 56.287 0.013 0.000 0.911 287 K CB 1.164 33.672 32.500 0.013 0.000 1.093 287 K HN 0.704 nan 8.250 nan 0.000 0.460 288 A N 1.064 123.894 122.820 0.016 0.000 2.409 288 A HA 0.065 4.385 4.320 -0.000 0.000 0.246 288 A C 0.975 178.572 177.584 0.022 0.000 1.099 288 A CA 0.180 52.227 52.037 0.017 0.000 0.789 288 A CB -0.058 18.952 19.000 0.016 0.000 1.053 288 A HN 0.748 nan 8.150 nan 0.000 0.503 289 L N -0.087 121.150 121.223 0.023 0.000 2.249 289 L HA -0.059 4.281 4.340 -0.000 0.000 0.207 289 L C 2.587 179.476 176.870 0.031 0.000 1.090 289 L CA 1.551 56.408 54.840 0.028 0.000 0.802 289 L CB -0.507 41.567 42.059 0.025 0.000 0.947 289 L HN 0.966 nan 8.230 nan 0.000 0.453 290 T N -2.761 111.808 114.554 0.025 0.000 3.023 290 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 290 T C 0.825 175.542 174.700 0.029 0.000 1.093 290 T CA -0.103 62.012 62.100 0.025 0.000 1.129 290 T CB -0.287 68.592 68.868 0.018 0.000 0.899 290 T HN 0.284 nan 8.240 nan 0.000 0.491 291 E N 1.325 121.541 120.200 0.027 0.000 2.508 291 E HA 0.113 4.463 4.350 -0.000 0.000 0.266 291 E C -0.967 175.655 176.600 0.037 0.000 1.010 291 E CA -0.218 56.198 56.400 0.027 0.000 0.955 291 E CB 0.473 30.186 29.700 0.022 0.000 0.946 291 E HN 0.115 nan 8.360 nan 0.000 0.454 292 V N 6.234 126.170 119.914 0.036 0.000 2.435 292 V HA 0.319 4.439 4.120 -0.000 0.000 0.290 292 V C 0.059 176.176 176.094 0.037 0.000 1.030 292 V CA -0.744 61.584 62.300 0.048 0.000 0.881 292 V CB 1.217 33.067 31.823 0.045 0.000 0.983 292 V HN 0.570 nan 8.190 nan 0.000 0.445 293 I N 4.802 125.396 120.570 0.040 0.000 2.466 293 I HA 0.641 4.811 4.170 -0.000 0.000 0.289 293 I C -2.687 173.426 176.117 -0.007 0.000 1.026 293 I CA -2.559 58.748 61.300 0.011 0.000 1.078 293 I CB 2.124 40.121 38.000 -0.004 0.000 1.249 293 I HN 0.430 nan 8.210 nan 0.000 0.429 294 P HA 0.127 nan 4.420 nan 0.000 0.264 294 P C -0.397 176.853 177.300 -0.083 0.000 1.193 294 P CA -0.169 62.913 63.100 -0.030 0.000 0.763 294 P CB 1.129 32.816 31.700 -0.021 0.000 0.810 295 L N 3.677 124.823 121.223 -0.128 0.000 2.485 295 L HA 0.054 4.394 4.340 -0.000 0.000 0.279 295 L C 0.880 177.665 176.870 -0.142 0.000 1.124 295 L CA 0.007 54.713 54.840 -0.224 0.000 0.888 295 L CB -0.057 41.778 42.059 -0.373 0.000 1.217 295 L HN 0.466 nan 8.230 nan 0.000 0.464 296 T N 2.345 116.825 114.554 -0.123 0.000 2.788 296 T HA -0.142 4.208 4.350 -0.000 0.000 0.333 296 T C 1.179 175.833 174.700 -0.076 0.000 1.090 296 T CA 0.173 62.223 62.100 -0.084 0.000 1.094 296 T CB 0.823 69.646 68.868 -0.074 0.000 0.999 296 T HN 0.748 nan 8.240 nan 0.000 0.549 297 E N 1.015 121.183 120.200 -0.053 0.000 2.017 297 E HA -0.196 4.153 4.350 -0.000 0.000 0.193 297 E C 1.986 178.559 176.600 -0.045 0.000 0.997 297 E CA 1.816 58.190 56.400 -0.043 0.000 0.804 297 E CB -0.141 29.541 29.700 -0.030 0.000 0.757 297 E HN 0.779 nan 8.360 nan 0.000 0.448 298 E N -0.808 119.366 120.200 -0.043 0.000 2.347 298 E HA -0.082 4.268 4.350 -0.000 0.000 0.196 298 E C 1.670 178.239 176.600 -0.052 0.000 1.008 298 E CA 0.750 57.126 56.400 -0.040 0.000 0.852 298 E CB -0.092 29.589 29.700 -0.033 0.000 0.783 298 E HN 0.424 nan 8.360 nan 0.000 0.505 299 A N 0.822 123.600 122.820 -0.071 0.000 1.855 299 A HA -0.136 4.184 4.320 -0.000 0.000 0.213 299 A C 1.998 179.517 177.584 -0.108 0.000 1.195 299 A CA 1.280 53.259 52.037 -0.097 0.000 0.610 299 A CB -0.507 18.415 19.000 -0.131 0.000 0.837 299 A HN 0.246 nan 8.150 nan 0.000 0.444 300 E N 0.276 120.410 120.200 -0.111 0.000 2.301 300 E HA -0.208 4.142 4.350 -0.000 0.000 0.202 300 E C 1.641 178.205 176.600 -0.060 0.000 1.017 300 E CA 1.294 57.635 56.400 -0.098 0.000 0.831 300 E CB -0.473 29.184 29.700 -0.072 0.000 0.742 300 E HN 0.668 nan 8.360 nan 0.000 0.491 301 L N -0.102 121.091 121.223 -0.050 0.000 2.007 301 L HA -0.129 4.211 4.340 -0.000 0.000 0.205 301 L C 2.415 179.267 176.870 -0.030 0.000 1.073 301 L CA 1.147 55.968 54.840 -0.032 0.000 0.744 301 L CB -0.741 41.301 42.059 -0.028 0.000 0.898 301 L HN 0.102 nan 8.230 nan 0.000 0.435 302 E N 0.578 120.757 120.200 -0.036 0.000 2.041 302 E HA -0.340 4.010 4.350 -0.000 0.000 0.227 302 E C 2.045 178.634 176.600 -0.019 0.000 1.039 302 E CA 2.076 58.459 56.400 -0.028 0.000 0.904 302 E CB -0.981 28.698 29.700 -0.035 0.000 0.808 302 E HN 0.289 nan 8.360 nan 0.000 0.510 303 L N 0.967 122.174 121.223 -0.027 0.000 2.040 303 L HA -0.335 4.005 4.340 -0.000 0.000 0.228 303 L C 2.346 179.230 176.870 0.024 0.000 1.092 303 L CA 3.486 58.332 54.840 0.009 0.000 0.805 303 L CB -1.003 41.050 42.059 -0.009 0.000 0.905 303 L HN 0.221 nan 8.230 nan 0.000 0.443 304 A N -0.180 122.647 122.820 0.011 0.000 1.869 304 A HA -0.326 3.994 4.320 -0.000 0.000 0.218 304 A C 2.037 179.623 177.584 0.002 0.000 1.203 304 A CA 2.573 54.618 52.037 0.013 0.000 0.638 304 A CB -1.115 17.887 19.000 0.003 0.000 0.831 304 A HN 0.824 nan 8.150 nan 0.000 0.450 305 E N -0.165 120.030 120.200 -0.007 0.000 2.285 305 E HA -0.072 4.278 4.350 -0.000 0.000 0.194 305 E C 1.391 177.977 176.600 -0.024 0.000 0.997 305 E CA 1.076 57.468 56.400 -0.015 0.000 0.845 305 E CB -0.455 29.236 29.700 -0.014 0.000 0.782 305 E HN 0.564 nan 8.360 nan 0.000 0.491 306 N N 0.939 119.629 118.700 -0.017 0.000 2.396 306 N HA -0.056 4.684 4.740 -0.000 0.000 0.180 306 N C 1.270 176.751 175.510 -0.047 0.000 1.028 306 N CA 0.538 53.571 53.050 -0.029 0.000 0.893 306 N CB -0.120 38.365 38.487 -0.002 0.000 0.967 306 N HN 0.201 nan 8.380 nan 0.000 0.440 307 R N 0.682 121.168 120.500 -0.023 0.000 2.339 307 R HA 0.018 4.358 4.340 -0.000 0.000 0.199 307 R C 0.765 177.037 176.300 -0.047 0.000 1.018 307 R CA 0.632 56.718 56.100 -0.024 0.000 1.036 307 R CB 0.330 30.632 30.300 0.004 0.000 0.899 307 R HN 0.144 nan 8.270 nan 0.000 0.473 308 E N -0.489 119.676 120.200 -0.059 0.000 2.391 308 E HA 0.062 4.412 4.350 -0.000 0.000 0.206 308 E C 1.702 178.240 176.600 -0.104 0.000 0.851 308 E CA 0.258 56.620 56.400 -0.063 0.000 1.059 308 E CB 0.303 29.979 29.700 -0.039 0.000 1.065 308 E HN 0.271 nan 8.360 nan 0.000 0.512 309 I N 1.051 121.544 120.570 -0.128 0.000 2.454 309 I HA -0.237 3.933 4.170 -0.000 0.000 0.254 309 I C 1.835 177.712 176.117 -0.400 0.000 1.156 309 I CA 0.672 61.861 61.300 -0.185 0.000 1.433 309 I CB -0.113 37.796 38.000 -0.150 0.000 1.082 309 I HN 0.044 nan 8.210 nan 0.000 0.432 310 L N 0.560 121.528 121.223 -0.425 0.000 2.095 310 L HA -0.044 4.296 4.340 -0.000 0.000 0.204 310 L C 1.301 177.968 176.870 -0.338 0.000 1.080 310 L CA 1.425 55.883 54.840 -0.636 0.000 0.759 310 L CB -0.685 41.171 42.059 -0.338 0.000 0.914 310 L HN 0.086 nan 8.230 nan 0.000 0.439 311 K N 1.730 122.028 120.400 -0.170 0.000 2.715 311 K HA 0.172 4.492 4.320 -0.000 0.000 0.248 311 K C -0.665 175.903 176.600 -0.054 0.000 1.276 311 K CA 0.233 56.476 56.287 -0.073 0.000 1.209 311 K CB -0.431 32.043 32.500 -0.042 0.000 1.509 311 K HN 0.236 nan 8.250 nan 0.000 0.261 312 E N 0.649 120.822 120.200 -0.046 0.000 3.683 312 E HA 0.056 4.406 4.350 -0.000 0.000 0.388 312 E C -2.771 173.874 176.600 0.074 0.000 1.016 312 E CA -1.048 55.356 56.400 0.007 0.000 0.784 312 E CB 1.253 30.948 29.700 -0.007 0.000 1.309 312 E HN 0.135 nan 8.360 nan 0.000 0.485 313 P HA 0.043 nan 4.420 nan 0.000 0.272 313 P C -0.439 176.941 177.300 0.134 0.000 1.248 313 P CA -0.302 62.885 63.100 0.146 0.000 0.799 313 P CB 0.598 32.346 31.700 0.081 0.000 0.997 314 V N 0.105 120.053 119.914 0.057 0.000 3.369 314 V HA 0.135 4.255 4.120 -0.000 0.000 0.301 314 V C 1.379 177.444 176.094 -0.048 0.000 1.184 314 V CA -0.471 61.809 62.300 -0.033 0.000 1.013 314 V CB 0.673 32.347 31.823 -0.248 0.000 1.230 314 V HN 0.686 nan 8.190 nan 0.000 0.464 315 H N 0.289 119.390 119.070 0.052 0.000 2.689 315 H HA 0.174 4.730 4.556 -0.000 0.000 0.290 315 H C 0.895 176.265 175.328 0.070 0.000 1.089 315 H CA 0.649 56.748 56.048 0.086 0.000 1.194 315 H CB -0.550 29.274 29.762 0.104 0.000 1.289 315 H HN 0.659 nan 8.280 nan 0.000 0.616 316 G N 0.557 109.309 108.800 -0.079 0.000 3.993 316 G HA2 0.186 4.146 3.960 -0.000 0.000 0.294 316 G HA3 0.186 4.146 3.960 -0.000 0.000 0.294 316 G C 0.843 175.601 174.900 -0.236 0.000 1.043 316 G CA -0.289 44.765 45.100 -0.076 0.000 0.839 316 G HN 0.266 nan 8.290 nan 0.000 0.516 317 V N 0.571 120.131 119.914 -0.591 0.000 3.440 317 V HA 0.002 4.122 4.120 -0.000 0.000 0.274 317 V C 0.181 175.810 176.094 -0.774 0.000 1.207 317 V CA 0.710 62.620 62.300 -0.651 0.000 1.183 317 V CB -1.527 29.880 31.823 -0.694 0.000 0.837 317 V HN 0.452 nan 8.190 nan 0.000 0.532 318 Y N -0.610 119.787 120.300 0.161 0.000 2.434 318 Y HA 0.380 4.930 4.550 -0.000 0.000 0.341 318 Y C -0.071 175.942 175.900 0.188 0.000 0.965 318 Y CA -1.011 57.189 58.100 0.166 0.000 1.205 318 Y CB 0.513 39.038 38.460 0.109 0.000 1.121 318 Y HN 0.202 nan 8.280 nan 0.000 0.507 319 Y N 4.553 124.985 120.300 0.220 0.000 2.477 319 Y HA 0.192 4.741 4.550 -0.000 0.000 0.349 319 Y C -0.138 175.825 175.900 0.105 0.000 0.977 319 Y CA -1.206 56.973 58.100 0.132 0.000 1.214 319 Y CB 0.382 38.989 38.460 0.245 0.000 1.124 319 Y HN 0.542 nan 8.280 nan 0.000 0.521 320 D N 9.633 129.812 120.400 -0.369 0.000 2.374 320 D HA 0.085 4.725 4.640 -0.000 0.000 0.240 320 D C -1.665 174.130 176.300 -0.841 0.000 1.229 320 D CA -2.071 51.684 54.000 -0.410 0.000 0.895 320 D CB 1.475 42.148 40.800 -0.212 0.000 1.046 320 D HN 0.436 nan 8.370 nan 0.000 0.498 321 P HA -0.120 nan 4.420 nan 0.000 0.222 321 P C 0.765 177.864 177.300 -0.336 0.000 1.142 321 P CA 0.567 63.218 63.100 -0.747 0.000 0.788 321 P CB 0.448 32.052 31.700 -0.159 0.000 0.767 322 S N -1.242 114.303 115.700 -0.259 0.000 2.561 322 S HA 0.211 4.681 4.470 -0.000 0.000 0.245 322 S C 0.357 174.876 174.600 -0.136 0.000 1.001 322 S CA -0.485 57.631 58.200 -0.141 0.000 1.002 322 S CB -0.464 62.691 63.200 -0.075 0.000 0.805 322 S HN 0.052 nan 8.310 nan 0.000 0.458 323 K N 1.002 121.283 120.400 -0.199 0.000 2.267 323 K HA 0.378 4.698 4.320 -0.000 0.000 0.246 323 K C -1.414 175.099 176.600 -0.145 0.000 0.954 323 K CA -0.762 55.435 56.287 -0.150 0.000 0.824 323 K CB 1.113 33.519 32.500 -0.156 0.000 1.167 323 K HN 0.112 nan 8.250 nan 0.000 0.431 324 D N 1.824 122.162 120.400 -0.102 0.000 2.350 324 D HA 0.114 4.754 4.640 -0.000 0.000 0.249 324 D C -0.790 175.442 176.300 -0.113 0.000 1.119 324 D CA -0.303 53.638 54.000 -0.099 0.000 0.886 324 D CB 0.653 41.408 40.800 -0.076 0.000 1.195 324 D HN 0.041 nan 8.370 nan 0.000 0.437 325 L N 3.368 124.496 121.223 -0.157 0.000 2.261 325 L HA 0.388 4.728 4.340 -0.000 0.000 0.289 325 L C -1.022 175.699 176.870 -0.247 0.000 1.059 325 L CA -0.095 54.604 54.840 -0.234 0.000 0.816 325 L CB 0.281 42.130 42.059 -0.350 0.000 1.191 325 L HN 0.383 nan 8.230 nan 0.000 0.431 326 I N 4.068 124.533 120.570 -0.175 0.000 2.525 326 I HA 0.701 4.871 4.170 -0.000 0.000 0.301 326 I C 0.021 175.839 176.117 -0.499 0.000 0.992 326 I CA -0.450 60.708 61.300 -0.238 0.000 1.162 326 I CB 1.817 39.862 38.000 0.075 0.000 1.332 326 I HN 0.685 nan 8.210 nan 0.000 0.458 327 A N 4.949 127.422 122.820 -0.578 0.000 2.371 327 A HA 0.740 5.060 4.320 -0.000 0.000 0.311 327 A C -0.802 176.542 177.584 -0.399 0.000 1.068 327 A CA -0.491 51.187 52.037 -0.599 0.000 0.744 327 A CB 1.203 19.676 19.000 -0.878 0.000 1.239 327 A HN 0.744 nan 8.150 nan 0.000 0.435 328 E N 0.672 120.671 120.200 -0.334 0.000 2.299 328 E HA 0.756 5.106 4.350 -0.000 0.000 0.265 328 E C -1.457 175.114 176.600 -0.048 0.000 0.911 328 E CA -0.613 55.675 56.400 -0.186 0.000 0.789 328 E CB 2.267 31.802 29.700 -0.274 0.000 1.246 328 E HN 0.594 nan 8.360 nan 0.000 0.427 329 I N 2.582 123.160 120.570 0.013 0.000 2.627 329 I HA 0.102 4.272 4.170 -0.000 0.000 0.288 329 I C -1.048 175.134 176.117 0.108 0.000 1.202 329 I CA -0.834 60.529 61.300 0.106 0.000 1.050 329 I CB 1.777 39.856 38.000 0.133 0.000 1.264 329 I HN 0.309 nan 8.210 nan 0.000 0.429 330 Q N 5.865 125.710 119.800 0.075 0.000 2.293 330 Q HA 0.344 4.684 4.340 -0.000 0.000 0.261 330 Q C -0.694 175.254 176.000 -0.087 0.000 0.960 330 Q CA -0.857 54.933 55.803 -0.022 0.000 0.882 330 Q CB 2.445 31.121 28.738 -0.102 0.000 1.275 330 Q HN 0.523 nan 8.270 nan 0.000 0.445 331 K N 3.074 123.304 120.400 -0.282 0.000 2.183 331 K HA 0.104 4.423 4.320 -0.000 0.000 0.272 331 K C -0.549 175.660 176.600 -0.651 0.000 1.113 331 K CA -0.034 55.714 56.287 -0.900 0.000 0.949 331 K CB 0.407 32.195 32.500 -1.186 0.000 1.365 331 K HN 0.508 nan 8.250 nan 0.000 0.420 332 Q N 1.627 121.086 119.800 -0.568 0.000 2.382 332 Q HA 0.242 4.582 4.340 -0.000 0.000 0.229 332 Q C 1.211 177.012 176.000 -0.333 0.000 1.006 332 Q CA 1.326 56.866 55.803 -0.439 0.000 0.916 332 Q CB 1.015 29.400 28.738 -0.588 0.000 1.235 332 Q HN 0.778 nan 8.270 nan 0.000 0.512 333 G N 0.968 109.675 108.800 -0.155 0.000 2.990 333 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.359 333 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.359 333 G C -0.294 174.525 174.900 -0.135 0.000 0.951 333 G CA 1.025 46.085 45.100 -0.066 0.000 0.794 333 G HN 0.506 nan 8.290 nan 0.000 0.982 334 Q N -0.340 119.403 119.800 -0.096 0.000 2.386 334 Q HA 0.483 4.823 4.340 -0.000 0.000 0.274 334 Q C 0.662 176.647 176.000 -0.026 0.000 1.011 334 Q CA 0.725 56.473 55.803 -0.092 0.000 0.867 334 Q CB 1.215 29.926 28.738 -0.046 0.000 1.409 334 Q HN 2.020 nan 8.270 nan 0.000 0.395 335 G N 2.063 110.878 108.800 0.025 0.000 2.396 335 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.242 335 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.242 335 G C 0.025 175.039 174.900 0.189 0.000 1.069 335 G CA 0.904 46.075 45.100 0.118 0.000 0.633 335 G HN 0.587 nan 8.290 nan 0.000 0.517 336 Q N -0.937 118.902 119.800 0.064 0.000 2.235 336 Q HA 0.668 5.008 4.340 -0.000 0.000 0.256 336 Q C -1.197 174.754 176.000 -0.082 0.000 0.951 336 Q CA -1.065 54.798 55.803 0.099 0.000 0.890 336 Q CB 1.427 30.196 28.738 0.051 0.000 1.279 336 Q HN 0.417 nan 8.270 nan 0.000 0.444 337 W N 0.995 122.335 121.300 0.067 0.000 3.042 337 W HA 0.377 5.037 4.660 -0.000 0.000 0.337 337 W C -0.946 175.598 176.519 0.042 0.000 1.086 337 W CA -0.419 56.954 57.345 0.047 0.000 1.236 337 W CB 2.237 31.774 29.460 0.128 0.000 1.381 337 W HN 0.740 nan 8.180 nan 0.000 0.472 338 T N -0.005 114.613 114.554 0.106 0.000 2.925 338 T HA 0.828 5.178 4.350 -0.000 0.000 0.285 338 T C -0.835 173.982 174.700 0.195 0.000 1.021 338 T CA -0.544 61.583 62.100 0.045 0.000 1.042 338 T CB 1.826 70.567 68.868 -0.211 0.000 1.037 338 T HN 0.453 nan 8.240 nan 0.000 0.481 339 Y N -0.364 119.945 120.300 0.015 0.000 2.805 339 Y HA 0.864 5.414 4.550 -0.000 0.000 0.323 339 Y C -1.165 174.696 175.900 -0.065 0.000 1.279 339 Y CA -1.484 56.600 58.100 -0.026 0.000 1.103 339 Y CB 1.288 39.751 38.460 0.004 0.000 1.324 339 Y HN 0.681 nan 8.280 nan 0.000 0.498 340 Q N 0.372 120.271 119.800 0.165 0.000 2.633 340 Q HA 0.694 5.034 4.340 -0.000 0.000 0.289 340 Q C -1.968 173.949 176.000 -0.139 0.000 0.940 340 Q CA -0.610 55.168 55.803 -0.041 0.000 0.785 340 Q CB 3.246 31.817 28.738 -0.277 0.000 1.467 340 Q HN 0.722 nan 8.270 nan 0.000 0.401 341 I N 1.999 122.456 120.570 -0.188 0.000 2.590 341 I HA 0.413 4.582 4.170 -0.000 0.000 0.283 341 I C -1.379 174.594 176.117 -0.239 0.000 1.154 341 I CA -0.831 60.282 61.300 -0.312 0.000 1.067 341 I CB 0.733 38.637 38.000 -0.159 0.000 1.243 341 I HN 0.592 nan 8.210 nan 0.000 0.451 342 Y N 3.574 123.790 120.300 -0.141 0.000 2.833 342 Y HA 0.639 5.189 4.550 -0.000 0.000 0.323 342 Y C 0.446 176.253 175.900 -0.156 0.000 1.220 342 Y CA -1.289 56.743 58.100 -0.114 0.000 1.174 342 Y CB 0.558 38.975 38.460 -0.071 0.000 1.404 342 Y HN 0.410 nan 8.280 nan 0.000 0.607 343 Q N -1.155 118.787 119.800 0.238 0.000 2.215 343 Q HA 0.258 4.598 4.340 -0.000 0.000 0.257 343 Q C -0.829 175.139 176.000 -0.054 0.000 0.792 343 Q CA 0.138 55.975 55.803 0.056 0.000 0.958 343 Q CB 1.670 30.392 28.738 -0.026 0.000 1.158 343 Q HN 0.632 nan 8.270 nan 0.000 0.490 344 E N 1.299 121.427 120.200 -0.120 0.000 2.292 344 E HA 0.355 4.704 4.350 -0.000 0.000 0.272 344 E C -2.726 173.654 176.600 -0.366 0.000 0.881 344 E CA -2.174 54.094 56.400 -0.221 0.000 0.754 344 E CB 2.142 31.794 29.700 -0.080 0.000 1.201 344 E HN -0.115 nan 8.360 nan 0.000 0.425 345 P HA -0.082 nan 4.420 nan 0.000 0.261 345 P C -0.317 177.190 177.300 0.344 0.000 1.165 345 P CA 0.496 63.510 63.100 -0.143 0.000 0.759 345 P CB -0.046 31.735 31.700 0.135 0.000 0.772 346 F N 0.647 120.567 119.950 -0.050 0.000 2.748 346 F HA -0.233 4.294 4.527 -0.000 0.000 0.370 346 F C 0.624 176.413 175.800 -0.019 0.000 0.620 346 F CA 1.014 59.042 58.000 0.046 0.000 1.233 346 F CB -1.685 37.301 39.000 -0.023 0.000 1.708 346 F HN 0.310 nan 8.300 nan 0.000 0.298 347 K N 1.428 121.918 120.400 0.149 0.000 2.679 347 K HA 0.348 4.668 4.320 -0.000 0.000 0.188 347 K C -0.453 176.214 176.600 0.112 0.000 1.055 347 K CA -0.392 55.923 56.287 0.047 0.000 1.006 347 K CB 0.430 32.925 32.500 -0.008 0.000 1.317 347 K HN 0.029 nan 8.250 nan 0.000 0.584 348 N N 1.916 120.701 118.700 0.142 0.000 2.475 348 N HA 0.076 4.816 4.740 -0.000 0.000 0.267 348 N C 1.164 176.744 175.510 0.116 0.000 1.169 348 N CA -0.138 53.003 53.050 0.151 0.000 0.947 348 N CB 0.900 39.466 38.487 0.132 0.000 1.061 348 N HN 0.278 nan 8.380 nan 0.000 0.466 349 L N 0.741 122.041 121.223 0.129 0.000 2.622 349 L HA 0.056 4.396 4.340 -0.000 0.000 0.233 349 L C 0.752 177.779 176.870 0.260 0.000 1.156 349 L CA 0.677 55.640 54.840 0.205 0.000 0.866 349 L CB -0.205 42.005 42.059 0.252 0.000 0.980 349 L HN 0.601 nan 8.230 nan 0.000 0.448 350 K N -0.495 120.017 120.400 0.186 0.000 2.712 350 K HA 0.170 4.490 4.320 -0.000 0.000 0.274 350 K C -1.282 175.372 176.600 0.089 0.000 1.025 350 K CA -0.379 56.008 56.287 0.166 0.000 0.904 350 K CB 1.211 33.862 32.500 0.252 0.000 1.392 350 K HN -0.144 nan 8.250 nan 0.000 0.392 351 T N 0.428 114.992 114.554 0.018 0.000 2.937 351 T HA 0.714 5.064 4.350 -0.000 0.000 0.297 351 T C 0.007 174.521 174.700 -0.309 0.000 0.991 351 T CA -0.174 61.870 62.100 -0.094 0.000 0.990 351 T CB 1.502 70.408 68.868 0.063 0.000 0.991 351 T HN 0.641 nan 8.240 nan 0.000 0.440 352 G N 1.601 109.822 108.800 -0.964 0.000 3.122 352 G HA2 0.814 4.773 3.960 -0.000 0.000 0.180 352 G HA3 0.814 4.773 3.960 -0.000 0.000 0.180 352 G C -1.186 173.220 174.900 -0.822 0.000 1.279 352 G CA -1.125 43.306 45.100 -1.115 0.000 0.987 352 G HN 0.923 nan 8.290 nan 0.000 0.589 353 K N -1.813 118.350 120.400 -0.396 0.000 2.598 353 K HA 0.461 4.781 4.320 -0.000 0.000 0.271 353 K C -2.458 174.331 176.600 0.314 0.000 0.947 353 K CA -0.819 55.499 56.287 0.052 0.000 0.854 353 K CB 2.077 34.608 32.500 0.051 0.000 1.401 353 K HN 0.593 nan 8.250 nan 0.000 0.415 354 Y N 1.863 122.312 120.300 0.248 0.000 2.545 354 Y HA 0.817 5.366 4.550 -0.000 0.000 0.348 354 Y C -1.575 174.455 175.900 0.216 0.000 1.002 354 Y CA 0.058 58.287 58.100 0.215 0.000 1.039 354 Y CB 2.424 40.990 38.460 0.176 0.000 1.271 354 Y HN 0.856 nan 8.280 nan 0.000 0.467 355 A N 4.631 127.078 122.820 -0.622 0.000 2.544 355 A HA 0.826 5.146 4.320 -0.000 0.000 0.291 355 A C -1.628 175.670 177.584 -0.476 0.000 1.055 355 A CA -0.693 51.175 52.037 -0.281 0.000 0.651 355 A CB 1.795 20.773 19.000 -0.036 0.000 1.296 355 A HN 0.944 nan 8.150 nan 0.000 0.431 356 R N -0.910 119.493 120.500 -0.160 0.000 3.217 356 R HA 0.800 5.139 4.340 -0.000 0.000 0.261 356 R C -1.815 174.478 176.300 -0.012 0.000 1.028 356 R CA -0.678 55.358 56.100 -0.107 0.000 0.895 356 R CB 0.956 31.211 30.300 -0.076 0.000 1.487 356 R HN 0.777 nan 8.270 nan 0.000 0.419 357 M N 0.932 120.533 119.600 0.002 0.000 2.271 357 M HA 0.388 4.868 4.480 -0.000 0.000 0.285 357 M C -0.529 175.782 176.300 0.018 0.000 1.059 357 M CA -0.341 54.968 55.300 0.015 0.000 0.940 357 M CB 2.091 34.693 32.600 0.004 0.000 1.636 357 M HN 0.713 nan 8.290 nan 0.000 0.460 358 R N 1.934 122.449 120.500 0.024 0.000 2.770 358 R HA 0.422 4.762 4.340 -0.000 0.000 0.361 358 R C 0.427 176.733 176.300 0.009 0.000 0.860 358 R CA 1.133 57.243 56.100 0.017 0.000 1.071 358 R CB -1.707 28.603 30.300 0.016 0.000 0.907 358 R HN 0.997 nan 8.270 nan 0.000 0.403 359 G N 0.131 108.935 108.800 0.007 0.000 2.665 359 G HA2 0.419 4.379 3.960 -0.000 0.000 0.204 359 G HA3 0.419 4.379 3.960 -0.000 0.000 0.204 359 G C 1.363 176.266 174.900 0.005 0.000 1.883 359 G CA 0.567 45.670 45.100 0.004 0.000 0.734 359 G HN 1.045 nan 8.290 nan 0.000 0.811 360 A N -0.456 122.369 122.820 0.008 0.000 2.021 360 A HA 0.321 4.641 4.320 -0.000 0.000 0.216 360 A C 1.833 179.427 177.584 0.018 0.000 1.163 360 A CA 1.717 53.763 52.037 0.015 0.000 0.676 360 A CB -1.151 17.859 19.000 0.017 0.000 0.818 360 A HN 1.234 nan 8.150 nan 0.000 0.453 361 H N -0.576 118.498 119.070 0.008 0.000 3.262 361 H HA 0.505 5.061 4.556 -0.000 0.000 0.270 361 H C 1.568 176.888 175.328 -0.014 0.000 1.431 361 H CA 1.202 57.243 56.048 -0.012 0.000 1.237 361 H CB -1.686 28.080 29.762 0.008 0.000 1.443 361 H HN 0.646 nan 8.280 nan 0.000 0.609 362 T N 0.359 114.903 114.554 -0.016 0.000 2.555 362 T HA -0.149 4.201 4.350 -0.000 0.000 0.264 362 T C 1.476 176.163 174.700 -0.020 0.000 1.083 362 T CA 1.542 63.633 62.100 -0.014 0.000 1.179 362 T CB -0.565 68.294 68.868 -0.015 0.000 0.863 362 T HN 0.832 nan 8.240 nan 0.000 0.412 363 N N 0.632 119.292 118.700 -0.067 0.000 2.408 363 N HA 0.284 5.023 4.740 -0.000 0.000 0.260 363 N C 0.064 175.553 175.510 -0.035 0.000 1.242 363 N CA -0.230 52.779 53.050 -0.068 0.000 0.959 363 N CB 0.761 39.171 38.487 -0.129 0.000 1.201 363 N HN 0.095 nan 8.380 nan 0.000 0.511 364 D N -0.222 120.205 120.400 0.045 0.000 2.097 364 D HA -0.124 4.516 4.640 -0.000 0.000 0.195 364 D C 1.876 178.196 176.300 0.034 0.000 0.989 364 D CA 1.011 55.141 54.000 0.216 0.000 0.827 364 D CB -0.486 40.472 40.800 0.263 0.000 0.966 364 D HN 0.348 nan 8.370 nan 0.000 0.456 365 V N 1.131 121.006 119.914 -0.065 0.000 2.287 365 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 365 V C 2.410 178.319 176.094 -0.309 0.000 1.053 365 V CA 1.856 64.095 62.300 -0.101 0.000 1.027 365 V CB -0.501 31.283 31.823 -0.066 0.000 0.646 365 V HN 0.236 nan 8.190 nan 0.000 0.447 366 K N -0.392 119.605 120.400 -0.671 0.000 2.155 366 K HA -0.198 4.122 4.320 -0.000 0.000 0.203 366 K C 2.175 178.461 176.600 -0.523 0.000 1.052 366 K CA 1.417 57.080 56.287 -1.042 0.000 0.948 366 K CB -0.059 31.431 32.500 -1.684 0.000 0.728 366 K HN 0.517 nan 8.250 nan 0.000 0.448 367 Q N 0.626 120.194 119.800 -0.387 0.000 1.967 367 Q HA -0.177 4.162 4.340 -0.000 0.000 0.202 367 Q C 2.177 177.696 176.000 -0.802 0.000 0.985 367 Q CA 1.731 57.319 55.803 -0.359 0.000 0.839 367 Q CB -0.228 28.474 28.738 -0.061 0.000 0.906 367 Q HN 0.263 nan 8.270 nan 0.000 0.423 368 L N 0.564 121.182 121.223 -1.009 0.000 1.997 368 L HA -0.262 4.078 4.340 -0.000 0.000 0.216 368 L C 2.130 178.666 176.870 -0.558 0.000 1.074 368 L CA 2.315 56.504 54.840 -1.084 0.000 0.763 368 L CB -1.033 40.587 42.059 -0.731 0.000 0.890 368 L HN 0.256 nan 8.230 nan 0.000 0.434 369 T N -0.857 113.573 114.554 -0.207 0.000 2.665 369 T HA -0.275 4.075 4.350 -0.000 0.000 0.268 369 T C 1.769 176.347 174.700 -0.204 0.000 1.035 369 T CA 1.947 64.077 62.100 0.050 0.000 1.151 369 T CB -0.364 68.569 68.868 0.107 0.000 0.862 369 T HN 0.447 nan 8.240 nan 0.000 0.438 370 E N 0.737 120.705 120.200 -0.385 0.000 2.077 370 E HA -0.000 4.350 4.350 -0.000 0.000 0.193 370 E C 2.438 178.565 176.600 -0.790 0.000 0.989 370 E CA 0.905 57.036 56.400 -0.449 0.000 0.800 370 E CB -0.278 29.257 29.700 -0.276 0.000 0.746 370 E HN 0.488 nan 8.360 nan 0.000 0.452 371 A N 0.252 122.266 122.820 -1.344 0.000 2.070 371 A HA -0.140 4.180 4.320 -0.000 0.000 0.220 371 A C 2.275 179.474 177.584 -0.641 0.000 1.159 371 A CA 1.031 52.311 52.037 -1.262 0.000 0.656 371 A CB -0.322 17.983 19.000 -1.160 0.000 0.800 371 A HN 0.143 nan 8.150 nan 0.000 0.453 372 V N -0.282 119.293 119.914 -0.565 0.000 2.273 372 V HA -0.258 3.862 4.120 -0.000 0.000 0.242 372 V C 2.581 178.537 176.094 -0.229 0.000 1.035 372 V CA 1.960 63.929 62.300 -0.551 0.000 1.013 372 V CB -0.926 30.557 31.823 -0.567 0.000 0.652 372 V HN 0.646 nan 8.190 nan 0.000 0.452 373 Q N 0.045 119.741 119.800 -0.174 0.000 2.096 373 Q HA -0.304 4.036 4.340 -0.000 0.000 0.208 373 Q C 2.318 178.364 176.000 0.077 0.000 0.993 373 Q CA 1.896 57.683 55.803 -0.027 0.000 0.862 373 Q CB -0.356 28.152 28.738 -0.383 0.000 0.915 373 Q HN 0.512 nan 8.270 nan 0.000 0.416 374 K N 0.937 121.289 120.400 -0.081 0.000 1.977 374 K HA -0.193 4.127 4.320 -0.000 0.000 0.218 374 K C 2.129 178.669 176.600 -0.101 0.000 1.051 374 K CA 1.656 57.914 56.287 -0.048 0.000 0.953 374 K CB -0.326 32.164 32.500 -0.016 0.000 0.727 374 K HN 0.139 nan 8.250 nan 0.000 0.445 375 I N 0.874 121.312 120.570 -0.220 0.000 2.185 375 I HA -0.360 3.810 4.170 -0.000 0.000 0.246 375 I C 2.392 178.458 176.117 -0.085 0.000 1.088 375 I CA 1.692 62.812 61.300 -0.300 0.000 1.347 375 I CB -0.578 37.177 38.000 -0.408 0.000 1.041 375 I HN 0.327 nan 8.210 nan 0.000 0.415 376 T N -0.002 114.610 114.554 0.097 0.000 2.622 376 T HA -0.206 4.144 4.350 -0.000 0.000 0.266 376 T C 1.925 176.540 174.700 -0.141 0.000 1.047 376 T CA 2.295 64.376 62.100 -0.033 0.000 1.159 376 T CB -0.523 68.282 68.868 -0.105 0.000 0.863 376 T HN 0.397 nan 8.240 nan 0.000 0.422 377 T N 2.189 116.780 114.554 0.061 0.000 2.737 377 T HA -0.135 4.215 4.350 -0.000 0.000 0.269 377 T C 1.846 176.575 174.700 0.049 0.000 1.040 377 T CA 1.342 63.548 62.100 0.176 0.000 1.142 377 T CB -0.334 68.709 68.868 0.291 0.000 0.861 377 T HN 0.524 nan 8.240 nan 0.000 0.456 378 E N 0.805 120.923 120.200 -0.138 0.000 1.997 378 E HA -0.162 4.188 4.350 -0.000 0.000 0.201 378 E C 2.466 179.017 176.600 -0.080 0.000 1.011 378 E CA 1.247 57.449 56.400 -0.331 0.000 0.847 378 E CB -0.443 28.887 29.700 -0.617 0.000 0.787 378 E HN 0.301 nan 8.360 nan 0.000 0.472 379 S N 0.519 116.187 115.700 -0.053 0.000 2.429 379 S HA -0.273 4.197 4.470 -0.000 0.000 0.251 379 S C 1.969 176.532 174.600 -0.061 0.000 1.104 379 S CA 1.805 60.047 58.200 0.071 0.000 1.130 379 S CB -0.516 62.666 63.200 -0.030 0.000 1.000 379 S HN 0.240 nan 8.310 nan 0.000 0.449 380 I N 0.560 120.993 120.570 -0.228 0.000 2.286 380 I HA -0.141 4.029 4.170 -0.000 0.000 0.248 380 I C 2.237 178.170 176.117 -0.306 0.000 1.115 380 I CA 1.002 62.023 61.300 -0.464 0.000 1.392 380 I CB -0.454 37.145 38.000 -0.667 0.000 1.065 380 I HN 0.223 nan 8.210 nan 0.000 0.418 381 V N 1.263 121.167 119.914 -0.017 0.000 2.295 381 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 381 V C 2.271 178.429 176.094 0.106 0.000 1.049 381 V CA 1.946 64.344 62.300 0.163 0.000 1.024 381 V CB -0.350 31.736 31.823 0.437 0.000 0.648 381 V HN 0.319 nan 8.190 nan 0.000 0.447 382 I N -1.573 118.960 120.570 -0.061 0.000 2.162 382 I HA -0.182 3.988 4.170 -0.000 0.000 0.238 382 I C 2.144 177.949 176.117 -0.521 0.000 1.076 382 I CA 1.731 62.781 61.300 -0.417 0.000 1.353 382 I CB -0.284 37.118 38.000 -0.998 0.000 1.063 382 I HN 0.380 nan 8.210 nan 0.000 0.408 383 W N 0.357 121.484 121.300 -0.288 0.000 3.103 383 W HA 0.351 5.011 4.660 -0.000 0.000 0.325 383 W C 1.144 177.286 176.519 -0.629 0.000 1.170 383 W CA 0.468 57.540 57.345 -0.455 0.000 1.712 383 W CB -0.017 29.020 29.460 -0.705 0.000 1.068 383 W HN 0.335 nan 8.180 nan 0.000 0.592 384 G N 2.738 111.132 108.800 -0.677 0.000 2.272 384 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.280 384 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.280 384 G C -0.110 174.404 174.900 -0.643 0.000 1.067 384 G CA 0.888 45.339 45.100 -1.082 0.000 0.902 384 G HN 0.258 nan 8.290 nan 0.000 0.500 385 K N -0.149 119.957 120.400 -0.490 0.000 2.580 385 K HA 0.490 4.810 4.320 -0.000 0.000 0.258 385 K C 0.265 176.679 176.600 -0.310 0.000 0.936 385 K CA -0.123 55.968 56.287 -0.327 0.000 0.852 385 K CB 0.823 33.239 32.500 -0.140 0.000 1.329 385 K HN 0.437 nan 8.250 nan 0.000 0.430 386 T N 1.823 116.195 114.554 -0.302 0.000 2.913 386 T HA 0.458 4.808 4.350 -0.000 0.000 0.297 386 T C -2.053 172.484 174.700 -0.271 0.000 1.029 386 T CA -1.028 60.892 62.100 -0.300 0.000 1.104 386 T CB 0.957 69.665 68.868 -0.267 0.000 0.964 386 T HN 0.397 nan 8.240 nan 0.000 0.532 387 P HA 0.386 nan 4.420 nan 0.000 0.283 387 P C -1.101 175.897 177.300 -0.503 0.000 1.278 387 P CA -1.003 61.813 63.100 -0.474 0.000 0.834 387 P CB 1.158 32.476 31.700 -0.636 0.000 1.150 388 K N 1.308 121.462 120.400 -0.410 0.000 2.262 388 K HA 0.325 4.645 4.320 -0.000 0.000 0.282 388 K C -0.664 175.731 176.600 -0.341 0.000 1.066 388 K CA -0.481 55.641 56.287 -0.275 0.000 0.901 388 K CB -0.086 32.314 32.500 -0.166 0.000 1.089 388 K HN 0.225 nan 8.250 nan 0.000 0.476 389 F N 2.711 122.585 119.950 -0.127 0.000 2.380 389 F HA 0.217 4.743 4.527 -0.000 0.000 0.325 389 F C 0.795 176.486 175.800 -0.181 0.000 1.136 389 F CA -0.033 57.873 58.000 -0.155 0.000 1.171 389 F CB 0.965 39.879 39.000 -0.145 0.000 1.230 389 F HN 0.314 nan 8.300 nan 0.000 0.554 390 K N 3.563 123.978 120.400 0.025 0.000 2.762 390 K HA 0.335 4.655 4.320 -0.000 0.000 0.180 390 K C -1.215 175.343 176.600 -0.070 0.000 1.067 390 K CA -0.270 55.984 56.287 -0.054 0.000 0.973 390 K CB 0.579 33.056 32.500 -0.039 0.000 1.290 390 K HN 0.438 nan 8.250 nan 0.000 0.604 391 L N 2.996 124.104 121.223 -0.191 0.000 2.453 391 L HA 0.131 4.471 4.340 -0.000 0.000 0.272 391 L C -1.677 175.161 176.870 -0.053 0.000 1.182 391 L CA -1.412 53.288 54.840 -0.233 0.000 0.858 391 L CB -0.007 41.686 42.059 -0.609 0.000 1.120 391 L HN 0.192 nan 8.230 nan 0.000 0.474 392 P HA 0.269 nan 4.420 nan 0.000 0.214 392 P C -0.789 176.598 177.300 0.144 0.000 1.849 392 P CA -0.077 63.082 63.100 0.099 0.000 1.022 392 P CB 0.447 32.212 31.700 0.109 0.000 1.912 393 I N -0.378 120.296 120.570 0.173 0.000 2.610 393 I HA 0.214 4.384 4.170 -0.000 0.000 0.289 393 I C -0.261 175.971 176.117 0.193 0.000 1.163 393 I CA -1.202 60.223 61.300 0.208 0.000 1.044 393 I CB 2.366 40.523 38.000 0.261 0.000 1.251 393 I HN -0.015 nan 8.210 nan 0.000 0.424 394 Q N 6.134 125.994 119.800 0.101 0.000 2.398 394 Q HA -0.054 4.286 4.340 -0.000 0.000 0.329 394 Q C 0.926 176.813 176.000 -0.189 0.000 1.079 394 Q CA 0.393 56.187 55.803 -0.015 0.000 1.041 394 Q CB 0.868 29.622 28.738 0.027 0.000 1.084 394 Q HN 0.603 nan 8.270 nan 0.000 0.386 395 K N 3.139 123.142 120.400 -0.662 0.000 2.074 395 K HA -0.249 4.071 4.320 -0.000 0.000 0.209 395 K C 0.989 177.376 176.600 -0.355 0.000 1.048 395 K CA 1.584 57.145 56.287 -1.211 0.000 0.926 395 K CB -0.070 31.601 32.500 -1.382 0.000 0.713 395 K HN 0.471 nan 8.250 nan 0.000 0.444 396 E N 1.265 121.362 120.200 -0.172 0.000 2.013 396 E HA -0.138 4.212 4.350 -0.000 0.000 0.202 396 E C 2.255 178.849 176.600 -0.010 0.000 1.018 396 E CA 2.395 58.769 56.400 -0.043 0.000 0.834 396 E CB -1.045 28.650 29.700 -0.009 0.000 0.770 396 E HN 0.424 nan 8.360 nan 0.000 0.459 397 T N 0.738 115.334 114.554 0.070 0.000 2.699 397 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 397 T C 1.424 176.289 174.700 0.274 0.000 1.036 397 T CA 1.418 63.655 62.100 0.227 0.000 1.147 397 T CB -0.462 68.580 68.868 0.290 0.000 0.862 397 T HN 0.398 nan 8.240 nan 0.000 0.446 398 W N 2.060 123.390 121.300 0.049 0.000 2.381 398 W HA -0.067 4.593 4.660 -0.000 0.000 0.301 398 W C 1.645 178.196 176.519 0.054 0.000 1.205 398 W CA 1.054 58.433 57.345 0.057 0.000 1.285 398 W CB -0.117 29.377 29.460 0.057 0.000 1.133 398 W HN 0.392 nan 8.180 nan 0.000 0.521 399 E N -0.485 119.699 120.200 -0.026 0.000 2.274 399 E HA -0.118 4.231 4.350 -0.000 0.000 0.194 399 E C 1.926 178.416 176.600 -0.183 0.000 0.996 399 E CA 1.410 57.770 56.400 -0.067 0.000 0.840 399 E CB -0.121 29.608 29.700 0.047 0.000 0.772 399 E HN 0.090 nan 8.360 nan 0.000 0.491 400 T N -0.704 113.646 114.554 -0.340 0.000 3.054 400 T HA -0.021 4.329 4.350 -0.000 0.000 0.259 400 T C 0.828 174.933 174.700 -0.991 0.000 1.092 400 T CA 0.582 62.277 62.100 -0.674 0.000 1.121 400 T CB 0.014 68.369 68.868 -0.854 0.000 0.912 400 T HN 0.328 nan 8.240 nan 0.000 0.489 401 W N -0.015 121.137 121.300 -0.248 0.000 2.893 401 W HA 0.244 4.903 4.660 -0.000 0.000 0.253 401 W C 2.025 178.247 176.519 -0.495 0.000 1.171 401 W CA -0.954 56.222 57.345 -0.281 0.000 1.480 401 W CB -0.418 28.980 29.460 -0.104 0.000 0.963 401 W HN 0.235 nan 8.180 nan 0.000 0.637 402 W N 1.414 122.259 121.300 -0.758 0.000 2.276 402 W HA -0.286 4.374 4.660 -0.000 0.000 0.285 402 W C 0.658 176.796 176.519 -0.634 0.000 1.210 402 W CA 1.978 58.575 57.345 -1.248 0.000 1.192 402 W CB -1.595 26.452 29.460 -2.355 0.000 1.134 402 W HN -0.173 nan 8.180 nan 0.000 0.556 403 T N 0.966 114.598 114.554 -1.538 0.000 2.939 403 T HA -0.142 4.208 4.350 -0.000 0.000 0.254 403 T C 1.448 175.795 174.700 -0.587 0.000 1.041 403 T CA 1.640 62.850 62.100 -1.483 0.000 1.142 403 T CB -0.228 67.778 68.868 -1.436 0.000 0.874 403 T HN 0.039 nan 8.240 nan 0.000 0.452 404 E N 1.121 121.066 120.200 -0.424 0.000 2.172 404 E HA -0.197 4.153 4.350 -0.000 0.000 0.213 404 E C 0.374 176.682 176.600 -0.487 0.000 1.051 404 E CA 1.834 57.975 56.400 -0.432 0.000 0.860 404 E CB -0.275 29.094 29.700 -0.552 0.000 0.755 404 E HN 0.721 nan 8.360 nan 0.000 0.462 405 Y N -1.703 118.548 120.300 -0.082 0.000 2.720 405 Y HA 0.242 4.792 4.550 -0.000 0.000 0.277 405 Y C -0.013 175.876 175.900 -0.018 0.000 1.144 405 Y CA -0.794 57.272 58.100 -0.057 0.000 1.221 405 Y CB -0.263 38.159 38.460 -0.063 0.000 1.163 405 Y HN 0.054 nan 8.280 nan 0.000 0.537 406 W N 2.639 123.869 121.300 -0.116 0.000 2.376 406 W HA 0.268 4.928 4.660 -0.000 0.000 0.322 406 W C -0.040 176.401 176.519 -0.130 0.000 1.160 406 W CA -0.045 57.232 57.345 -0.113 0.000 1.218 406 W CB 1.395 30.736 29.460 -0.198 0.000 1.205 406 W HN 0.273 nan 8.180 nan 0.000 0.559 407 Q N 2.964 122.454 119.800 -0.517 0.000 2.215 407 Q HA 0.158 4.498 4.340 -0.000 0.000 0.257 407 Q C 0.781 176.520 176.000 -0.436 0.000 0.792 407 Q CA -0.151 55.458 55.803 -0.325 0.000 0.958 407 Q CB 1.209 29.785 28.738 -0.270 0.000 1.158 407 Q HN 0.448 nan 8.270 nan 0.000 0.490 408 A N 1.646 123.927 122.820 -0.898 0.000 2.387 408 A HA 0.189 4.508 4.320 -0.000 0.000 0.251 408 A C 0.877 178.231 177.584 -0.383 0.000 1.113 408 A CA 0.828 52.291 52.037 -0.958 0.000 0.794 408 A CB 0.095 17.849 19.000 -2.078 0.000 1.069 408 A HN 0.247 nan 8.150 nan 0.000 0.506 409 T N -1.996 112.272 114.554 -0.477 0.000 3.355 409 T HA 0.471 4.821 4.350 -0.000 0.000 0.276 409 T C -0.416 174.425 174.700 0.235 0.000 1.003 409 T CA -0.432 61.657 62.100 -0.018 0.000 0.943 409 T CB -0.800 68.066 68.868 -0.003 0.000 1.158 409 T HN 0.774 nan 8.240 nan 0.000 0.513 410 W N -0.201 121.369 121.300 0.451 0.000 3.167 410 W HA 0.715 5.375 4.660 -0.000 0.000 0.324 410 W C -2.000 174.802 176.519 0.473 0.000 1.230 410 W CA -1.852 55.733 57.345 0.401 0.000 1.184 410 W CB 0.783 30.474 29.460 0.386 0.000 1.414 410 W HN -0.115 nan 8.180 nan 0.000 0.551 411 I N 3.966 124.906 120.570 0.618 0.000 2.382 411 I HA 0.261 4.431 4.170 -0.000 0.000 0.285 411 I C -1.592 174.642 176.117 0.195 0.000 1.007 411 I CA -2.046 59.457 61.300 0.337 0.000 1.142 411 I CB 1.501 39.483 38.000 -0.031 0.000 1.289 411 I HN 0.007 nan 8.210 nan 0.000 0.453 412 P HA 0.187 nan 4.420 nan 0.000 0.293 412 P C -0.921 176.240 177.300 -0.231 0.000 1.298 412 P CA -0.352 62.834 63.100 0.143 0.000 0.757 412 P CB 0.801 32.773 31.700 0.453 0.000 1.262 413 E N -0.631 119.452 120.200 -0.195 0.000 2.171 413 E HA 0.349 4.699 4.350 -0.000 0.000 0.271 413 E C -0.763 175.683 176.600 -0.257 0.000 0.916 413 E CA -0.259 55.888 56.400 -0.422 0.000 0.774 413 E CB 1.186 30.742 29.700 -0.239 0.000 1.128 413 E HN 0.477 nan 8.360 nan 0.000 0.403 414 W N 1.337 122.544 121.300 -0.155 0.000 2.967 414 W HA 0.635 5.295 4.660 -0.000 0.000 0.342 414 W C -0.461 175.769 176.519 -0.483 0.000 1.162 414 W CA -1.088 56.066 57.345 -0.318 0.000 1.085 414 W CB 0.446 29.565 29.460 -0.569 0.000 1.460 414 W HN 0.486 nan 8.180 nan 0.000 0.584 415 E N -0.101 119.920 120.200 -0.298 0.000 2.433 415 E HA 0.577 4.927 4.350 -0.000 0.000 0.278 415 E C -1.886 174.298 176.600 -0.693 0.000 0.976 415 E CA -1.023 55.115 56.400 -0.436 0.000 0.793 415 E CB 1.929 31.551 29.700 -0.130 0.000 1.311 415 E HN 0.317 nan 8.360 nan 0.000 0.460 416 F N 1.550 121.533 119.950 0.055 0.000 2.318 416 F HA 0.281 4.808 4.527 -0.000 0.000 0.356 416 F C 0.329 176.142 175.800 0.021 0.000 1.109 416 F CA -0.941 57.063 58.000 0.006 0.000 1.234 416 F CB 1.290 40.307 39.000 0.027 0.000 1.545 416 F HN 0.275 nan 8.300 nan 0.000 0.534 417 V N 3.708 123.672 119.914 0.083 0.000 2.788 417 V HA -0.004 4.116 4.120 -0.000 0.000 0.307 417 V C 0.792 176.947 176.094 0.101 0.000 1.069 417 V CA 0.504 62.850 62.300 0.077 0.000 1.173 417 V CB 0.706 32.552 31.823 0.038 0.000 0.925 417 V HN 0.758 nan 8.190 nan 0.000 0.492 418 N N 3.255 122.009 118.700 0.089 0.000 2.205 418 N HA 0.165 4.905 4.740 -0.000 0.000 0.201 418 N C -0.444 175.101 175.510 0.058 0.000 1.128 418 N CA 0.278 53.377 53.050 0.083 0.000 0.867 418 N CB 0.875 39.412 38.487 0.084 0.000 0.996 418 N HN 0.739 nan 8.380 nan 0.000 0.503 419 T N 1.531 116.112 114.554 0.045 0.000 3.933 419 T HA 0.245 4.595 4.350 -0.000 0.000 0.379 419 T C -2.924 171.786 174.700 0.017 0.000 1.232 419 T CA -0.706 61.412 62.100 0.030 0.000 1.122 419 T CB 2.687 71.573 68.868 0.030 0.000 1.239 419 T HN -0.044 nan 8.240 nan 0.000 0.475 420 P HA 0.560 nan 4.420 nan 0.000 0.240 420 P C -2.669 174.613 177.300 -0.031 0.000 1.631 420 P CA -1.269 61.821 63.100 -0.016 0.000 1.319 420 P CB 1.678 33.362 31.700 -0.026 0.000 1.272 421 P HA 0.299 nan 4.420 nan 0.000 0.282 421 P C 0.274 177.545 177.300 -0.048 0.000 1.373 421 P CA -0.079 63.002 63.100 -0.032 0.000 1.001 421 P CB 0.817 32.508 31.700 -0.015 0.000 1.489 422 L N -2.142 119.038 121.223 -0.072 0.000 2.885 422 L HA 0.141 4.480 4.340 -0.000 0.000 0.263 422 L C 1.623 178.373 176.870 -0.199 0.000 1.033 422 L CA 0.689 55.462 54.840 -0.112 0.000 1.051 422 L CB -0.294 41.707 42.059 -0.096 0.000 1.860 422 L HN -0.383 nan 8.230 nan 0.000 0.544 423 V N 0.813 120.620 119.914 -0.179 0.000 2.828 423 V HA -0.284 3.836 4.120 -0.000 0.000 0.260 423 V C 2.382 178.378 176.094 -0.162 0.000 1.101 423 V CA 1.937 64.115 62.300 -0.204 0.000 1.123 423 V CB -0.973 30.832 31.823 -0.030 0.000 0.704 423 V HN 0.459 nan 8.190 nan 0.000 0.493 424 K N 0.637 120.955 120.400 -0.137 0.000 2.442 424 K HA -0.102 4.218 4.320 -0.000 0.000 0.198 424 K C 0.874 177.386 176.600 -0.147 0.000 1.044 424 K CA 0.805 57.007 56.287 -0.142 0.000 0.948 424 K CB -0.206 32.222 32.500 -0.120 0.000 0.762 424 K HN 0.466 nan 8.250 nan 0.000 0.472 425 L N 1.749 122.880 121.223 -0.154 0.000 2.376 425 L HA 0.027 4.367 4.340 -0.000 0.000 0.250 425 L C -0.561 176.331 176.870 0.037 0.000 1.335 425 L CA -0.184 54.631 54.840 -0.041 0.000 1.214 425 L CB -0.932 41.067 42.059 -0.099 0.000 1.395 425 L HN 0.371 nan 8.230 nan 0.000 0.424 426 W N -0.760 120.485 121.300 -0.092 0.000 3.904 426 W HA -0.337 4.322 4.660 -0.000 0.000 0.312 426 W C 1.065 177.636 176.519 0.087 0.000 1.159 426 W CA 0.439 57.781 57.345 -0.004 0.000 0.704 426 W CB -2.402 27.060 29.460 0.004 0.000 2.209 426 W HN 0.323 nan 8.180 nan 0.000 1.468 427 Y N 0.000 120.314 120.300 0.023 0.000 2.660 427 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 427 Y CA 0.000 58.196 58.100 0.160 0.000 1.940 427 Y CB 0.000 38.493 38.460 0.055 0.000 1.050 427 Y HN 0.000 nan 8.280 nan 0.000 0.758