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 3b3l_1_C DATA FIRST_RESID 3 DATA SEQUENCE EKQILCVGLV VLDVISLVDK YPKEDSEIRC LSQRWQRGGN ASNSCTVLSL DATA SEQUENCE LGAPCAFMGS MAPGHVADFL VADFRRRGVD VSQVAWQSKG DTPSSCCIIN DATA SEQUENCE NSNGNRTIVL HDTSLPDVSA TDFEKVDLTQ FKWIHIEGRN ASEQVKMLQR DATA SEQUENCE IDAHNTRQPP EQKIRVSVEV EKPREELFQL FGYGDVVFVS KDVAKHLGFQ DATA SEQUENCE SAEEALRGLY GRVRKGAVLV CAWAEEGADA LGPDGKLLHS DAFPPPRVVD DATA SEQUENCE TLGAGDTFNA SVIFSLSQGR SVQEALRFGC QVAGKKCGLQ GFDGIV 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.618 176.600 0.029 0.000 1.382 3 E CA 0.000 56.416 56.400 0.027 0.000 0.976 3 E CB 0.000 29.723 29.700 0.038 0.000 0.812 4 K N 1.303 121.725 120.400 0.037 0.000 2.295 4 K HA 0.357 4.677 4.320 -0.000 0.000 0.270 4 K C 0.302 176.961 176.600 0.099 0.000 1.011 4 K CA -0.249 56.058 56.287 0.034 0.000 0.953 4 K CB 0.742 33.267 32.500 0.042 0.000 0.956 4 K HN 0.604 nan 8.250 nan 0.000 0.477 5 Q N 1.524 121.393 119.800 0.116 0.000 2.354 5 Q HA 0.248 4.588 4.340 -0.000 0.000 0.244 5 Q C -0.176 176.061 176.000 0.394 0.000 0.969 5 Q CA -0.160 55.789 55.803 0.243 0.000 0.885 5 Q CB 0.813 29.725 28.738 0.290 0.000 1.241 5 Q HN 0.410 nan 8.270 nan 0.000 0.461 6 I N 2.233 122.974 120.570 0.285 0.000 2.385 6 I HA 0.248 4.418 4.170 -0.000 0.000 0.294 6 I C -0.593 175.623 176.117 0.165 0.000 0.988 6 I CA -0.766 60.684 61.300 0.250 0.000 1.265 6 I CB 0.945 39.025 38.000 0.135 0.000 1.388 6 I HN 0.391 nan 8.210 nan 0.000 0.480 7 L N 6.971 128.214 121.223 0.032 0.000 2.329 7 L HA 0.583 4.923 4.340 -0.000 0.000 0.279 7 L C -1.125 175.726 176.870 -0.032 0.000 1.014 7 L CA 0.061 54.800 54.840 -0.168 0.000 0.814 7 L CB 1.485 43.119 42.059 -0.709 0.000 1.257 7 L HN 0.642 nan 8.230 nan 0.000 0.424 8 C N 4.381 123.662 119.300 -0.033 0.000 2.340 8 C HA 0.614 5.074 4.460 -0.000 0.000 0.323 8 C C -0.203 174.699 174.990 -0.147 0.000 1.260 8 C CA -1.026 58.014 59.018 0.037 0.000 1.464 8 C CB 0.896 28.725 27.740 0.148 0.000 2.156 8 C HN 0.559 nan 8.230 nan 0.000 0.476 9 V N 4.324 124.144 119.914 -0.158 0.000 2.333 9 V HA 0.834 4.954 4.120 -0.000 0.000 0.274 9 V C 0.755 176.717 176.094 -0.219 0.000 1.028 9 V CA 0.865 62.999 62.300 -0.278 0.000 0.851 9 V CB 0.558 32.231 31.823 -0.250 0.000 1.000 9 V HN 1.225 nan 8.190 nan 0.000 0.456 10 G N 4.191 112.829 108.800 -0.270 0.000 2.512 10 G HA2 0.432 4.392 3.960 -0.000 0.000 0.186 10 G HA3 0.432 4.392 3.960 -0.000 0.000 0.186 10 G C -1.927 173.020 174.900 0.077 0.000 1.189 10 G CA -0.653 44.407 45.100 -0.067 0.000 0.994 10 G HN 0.440 nan 8.290 nan 0.000 0.506 11 L N 0.447 121.804 121.223 0.224 0.000 2.322 11 L HA 0.835 5.175 4.340 -0.000 0.000 0.279 11 L C -0.233 176.854 176.870 0.362 0.000 1.036 11 L CA -0.892 54.110 54.840 0.270 0.000 0.807 11 L CB 1.793 43.931 42.059 0.132 0.000 1.226 11 L HN 0.604 nan 8.230 nan 0.000 0.433 12 V N 5.474 125.548 119.914 0.265 0.000 2.604 12 V HA 0.808 4.928 4.120 -0.000 0.000 0.305 12 V C -1.209 174.907 176.094 0.037 0.000 1.043 12 V CA -0.330 61.985 62.300 0.025 0.000 0.888 12 V CB 2.086 33.782 31.823 -0.213 0.000 0.995 12 V HN 0.527 nan 8.190 nan 0.000 0.429 13 V N 6.765 126.680 119.914 0.002 0.000 2.841 13 V HA 0.464 4.584 4.120 -0.000 0.000 0.310 13 V C -0.811 175.274 176.094 -0.015 0.000 1.090 13 V CA -0.797 61.507 62.300 0.007 0.000 0.930 13 V CB 1.851 33.685 31.823 0.017 0.000 1.014 13 V HN 0.822 nan 8.190 nan 0.000 0.425 14 L N 3.773 124.968 121.223 -0.047 0.000 2.268 14 L HA 0.577 4.917 4.340 -0.000 0.000 0.289 14 L C -0.453 176.316 176.870 -0.168 0.000 1.064 14 L CA 0.110 54.879 54.840 -0.119 0.000 0.824 14 L CB 0.257 42.161 42.059 -0.258 0.000 1.202 14 L HN 0.561 nan 8.230 nan 0.000 0.433 15 D N 4.477 124.820 120.400 -0.096 0.000 2.249 15 D HA 0.223 4.863 4.640 -0.000 0.000 0.246 15 D C -0.439 175.795 176.300 -0.111 0.000 1.114 15 D CA -0.011 53.943 54.000 -0.076 0.000 0.854 15 D CB 2.090 42.891 40.800 0.002 0.000 1.132 15 D HN 0.282 nan 8.370 nan 0.000 0.461 16 V N 4.451 124.286 119.914 -0.132 0.000 2.288 16 V HA 0.232 4.352 4.120 -0.000 0.000 0.266 16 V C 0.472 176.579 176.094 0.022 0.000 1.048 16 V CA -0.534 61.727 62.300 -0.064 0.000 0.842 16 V CB 0.174 31.921 31.823 -0.128 0.000 1.064 16 V HN 0.366 nan 8.190 nan 0.000 0.472 17 I N 3.999 124.613 120.570 0.073 0.000 2.297 17 I HA 0.288 4.458 4.170 -0.000 0.000 0.291 17 I C 0.414 176.558 176.117 0.046 0.000 1.033 17 I CA 0.385 61.713 61.300 0.047 0.000 1.253 17 I CB 1.110 39.137 38.000 0.045 0.000 1.396 17 I HN 0.449 nan 8.210 nan 0.000 0.476 18 S N 7.211 122.924 115.700 0.021 0.000 2.433 18 S HA 0.515 4.985 4.470 -0.000 0.000 0.310 18 S C -0.331 174.267 174.600 -0.003 0.000 1.097 18 S CA -0.587 57.618 58.200 0.009 0.000 1.103 18 S CB 0.994 64.192 63.200 -0.004 0.000 0.992 18 S HN 0.260 nan 8.310 nan 0.000 0.469 19 L N 4.175 125.396 121.223 -0.003 0.000 2.305 19 L HA 0.586 4.926 4.340 -0.000 0.000 0.281 19 L C -0.156 176.706 176.870 -0.013 0.000 1.085 19 L CA 0.164 55.000 54.840 -0.007 0.000 0.813 19 L CB 1.058 43.113 42.059 -0.007 0.000 1.157 19 L HN 0.417 nan 8.230 nan 0.000 0.436 20 V N 0.960 120.866 119.914 -0.012 0.000 3.181 20 V HA 0.357 4.477 4.120 -0.000 0.000 0.308 20 V C -0.032 176.060 176.094 -0.004 0.000 1.214 20 V CA -0.733 61.558 62.300 -0.015 0.000 1.053 20 V CB 2.042 33.846 31.823 -0.032 0.000 1.069 20 V HN 0.760 nan 8.190 nan 0.000 0.441 21 D N 0.233 120.631 120.400 -0.002 0.000 2.277 21 D HA 0.046 4.686 4.640 -0.000 0.000 0.208 21 D C 0.314 176.624 176.300 0.018 0.000 0.962 21 D CA 0.723 54.727 54.000 0.006 0.000 0.865 21 D CB 0.121 40.923 40.800 0.003 0.000 0.939 21 D HN 0.791 nan 8.370 nan 0.000 0.510 22 K N -2.469 117.946 120.400 0.024 0.000 2.703 22 K HA 0.149 4.469 4.320 -0.000 0.000 0.285 22 K C -1.397 175.248 176.600 0.075 0.000 1.014 22 K CA -1.050 55.270 56.287 0.056 0.000 0.858 22 K CB 0.180 32.715 32.500 0.057 0.000 1.467 22 K HN -0.143 nan 8.250 nan 0.000 0.383 23 Y N 2.751 123.050 120.300 -0.002 0.000 2.969 23 Y HA 0.039 4.589 4.550 -0.000 0.000 0.339 23 Y C -1.891 174.008 175.900 -0.001 0.000 1.272 23 Y CA 0.219 58.318 58.100 -0.001 0.000 1.577 23 Y CB 0.528 38.988 38.460 -0.001 0.000 1.234 23 Y HN 0.472 nan 8.280 nan 0.000 0.590 24 P HA 0.319 nan 4.420 nan 0.000 0.300 24 P C -1.470 175.711 177.300 -0.199 0.000 1.326 24 P CA -0.932 62.021 63.100 -0.245 0.000 0.844 24 P CB 1.634 33.175 31.700 -0.266 0.000 0.992 25 K N 1.465 121.892 120.400 0.044 0.000 2.126 25 K HA 0.153 4.473 4.320 -0.000 0.000 0.257 25 K C 0.304 176.939 176.600 0.059 0.000 1.007 25 K CA -0.614 55.755 56.287 0.137 0.000 0.928 25 K CB 0.715 33.294 32.500 0.132 0.000 1.013 25 K HN 0.482 nan 8.250 nan 0.000 0.473 26 E N 1.445 121.696 120.200 0.085 0.000 2.467 26 E HA -0.188 4.162 4.350 -0.000 0.000 0.264 26 E C -0.307 176.308 176.600 0.025 0.000 1.020 26 E CA 0.757 57.186 56.400 0.048 0.000 0.945 26 E CB 0.342 30.075 29.700 0.055 0.000 0.942 26 E HN 0.738 nan 8.360 nan 0.000 0.449 27 D N 1.008 121.416 120.400 0.013 0.000 3.006 27 D HA -0.206 4.434 4.640 -0.000 0.000 0.208 27 D C -0.876 175.425 176.300 0.002 0.000 1.116 27 D CA 1.562 55.566 54.000 0.007 0.000 0.998 27 D CB -1.159 39.647 40.800 0.010 0.000 1.124 27 D HN 0.382 nan 8.370 nan 0.000 0.413 28 S N -0.383 115.316 115.700 -0.001 0.000 2.489 28 S HA 0.647 5.117 4.470 -0.000 0.000 0.291 28 S C -0.262 174.327 174.600 -0.019 0.000 1.151 28 S CA -0.868 57.327 58.200 -0.007 0.000 1.082 28 S CB 1.903 65.101 63.200 -0.004 0.000 1.019 28 S HN 0.113 nan 8.310 nan 0.000 0.492 29 E N 2.027 122.216 120.200 -0.018 0.000 2.044 29 E HA 0.532 4.882 4.350 -0.000 0.000 0.282 29 E C 0.732 177.316 176.600 -0.027 0.000 1.031 29 E CA -0.181 56.205 56.400 -0.023 0.000 0.824 29 E CB 0.309 29.998 29.700 -0.017 0.000 1.076 29 E HN 0.750 nan 8.360 nan 0.000 0.395 30 I N 1.827 122.373 120.570 -0.040 0.000 3.488 30 I HA 0.648 4.818 4.170 -0.000 0.000 0.259 30 I C 0.327 176.424 176.117 -0.035 0.000 1.247 30 I CA -0.649 60.625 61.300 -0.043 0.000 0.812 30 I CB 0.438 38.398 38.000 -0.068 0.000 1.672 30 I HN 0.615 nan 8.210 nan 0.000 0.819 31 R N 1.080 121.560 120.500 -0.034 0.000 2.531 31 R HA 0.463 4.803 4.340 -0.000 0.000 0.293 31 R C -0.768 175.516 176.300 -0.027 0.000 1.124 31 R CA -0.338 55.746 56.100 -0.026 0.000 0.945 31 R CB 0.929 31.217 30.300 -0.020 0.000 1.195 31 R HN 1.247 nan 8.270 nan 0.000 0.433 32 C N 3.939 123.224 119.300 -0.025 0.000 2.812 32 C HA 0.056 4.516 4.460 -0.000 0.000 0.395 32 C C 1.595 176.574 174.990 -0.019 0.000 1.256 32 C CA 0.055 59.059 59.018 -0.022 0.000 1.962 32 C CB -0.195 27.536 27.740 -0.015 0.000 2.701 32 C HN 0.948 nan 8.230 nan 0.000 0.702 33 L N 2.089 123.302 121.223 -0.017 0.000 2.547 33 L HA 0.277 4.617 4.340 -0.000 0.000 0.218 33 L C 0.796 177.658 176.870 -0.014 0.000 1.048 33 L CA 0.543 55.374 54.840 -0.015 0.000 0.859 33 L CB -0.263 41.788 42.059 -0.013 0.000 1.128 33 L HN 0.709 nan 8.230 nan 0.000 0.483 34 S N -0.104 115.588 115.700 -0.012 0.000 2.652 34 S HA 0.318 4.788 4.470 -0.000 0.000 0.273 34 S C -1.309 173.289 174.600 -0.003 0.000 1.172 34 S CA -0.517 57.676 58.200 -0.011 0.000 1.009 34 S CB 1.453 64.646 63.200 -0.011 0.000 1.094 34 S HN 0.167 nan 8.310 nan 0.000 0.471 35 Q N 2.856 122.654 119.800 -0.003 0.000 2.348 35 Q HA 0.764 5.104 4.340 -0.000 0.000 0.271 35 Q C -0.743 175.268 176.000 0.018 0.000 1.067 35 Q CA -0.828 54.988 55.803 0.021 0.000 0.839 35 Q CB 1.469 30.225 28.738 0.030 0.000 1.354 35 Q HN 0.857 nan 8.270 nan 0.000 0.447 36 R N 0.501 121.049 120.500 0.081 0.000 2.690 36 R HA 0.438 4.778 4.340 -0.000 0.000 0.269 36 R C -1.876 174.610 176.300 0.310 0.000 1.037 36 R CA -0.833 55.323 56.100 0.093 0.000 0.877 36 R CB 0.656 30.991 30.300 0.057 0.000 1.255 36 R HN 0.342 nan 8.270 nan 0.000 0.467 37 W N 1.287 122.578 121.300 -0.015 0.000 2.496 37 W HA 0.552 5.212 4.660 -0.000 0.000 0.327 37 W C -0.240 176.332 176.519 0.087 0.000 1.086 37 W CA -0.470 56.845 57.345 -0.050 0.000 1.222 37 W CB 1.658 30.976 29.460 -0.235 0.000 1.304 37 W HN 0.659 nan 8.180 nan 0.000 0.547 38 Q N 1.997 121.971 119.800 0.290 0.000 2.340 38 Q HA 0.361 4.701 4.340 -0.000 0.000 0.276 38 Q C -0.791 175.338 176.000 0.215 0.000 1.048 38 Q CA -1.007 54.956 55.803 0.267 0.000 0.832 38 Q CB 2.316 31.163 28.738 0.181 0.000 1.373 38 Q HN 0.540 nan 8.270 nan 0.000 0.409 39 R N 1.618 122.228 120.500 0.183 0.000 2.296 39 R HA 0.491 4.831 4.340 -0.000 0.000 0.323 39 R C -0.421 175.884 176.300 0.007 0.000 1.067 39 R CA 0.504 56.621 56.100 0.028 0.000 0.946 39 R CB 0.307 30.484 30.300 -0.206 0.000 0.991 39 R HN 0.696 nan 8.270 nan 0.000 0.448 40 G N 1.335 110.137 108.800 0.005 0.000 3.176 40 G HA2 0.655 4.615 3.960 -0.000 0.000 0.272 40 G HA3 0.655 4.615 3.960 -0.000 0.000 0.272 40 G C -0.638 174.272 174.900 0.017 0.000 1.349 40 G CA -0.601 44.525 45.100 0.042 0.000 0.953 40 G HN 0.878 nan 8.290 nan 0.000 0.559 41 G N -0.635 108.196 108.800 0.053 0.000 3.055 41 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.686 41 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.686 41 G C 0.434 175.385 174.900 0.085 0.000 1.087 41 G CA 0.258 45.398 45.100 0.067 0.000 0.779 41 G HN 0.755 nan 8.290 nan 0.000 0.599 42 N N 0.971 119.728 118.700 0.095 0.000 2.027 42 N HA -0.234 4.506 4.740 -0.000 0.000 0.200 42 N C 2.845 178.429 175.510 0.124 0.000 1.042 42 N CA 3.107 56.216 53.050 0.100 0.000 0.871 42 N CB -0.613 37.934 38.487 0.099 0.000 1.063 42 N HN 1.392 nan 8.380 nan 0.000 0.438 43 A N 0.031 122.969 122.820 0.197 0.000 1.940 43 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 43 A C 2.459 180.240 177.584 0.328 0.000 1.176 43 A CA 2.145 54.344 52.037 0.271 0.000 0.631 43 A CB -0.968 18.200 19.000 0.280 0.000 0.814 43 A HN 0.379 nan 8.150 nan 0.000 0.446 44 S N 0.066 115.944 115.700 0.298 0.000 2.356 44 S HA -0.189 4.281 4.470 -0.000 0.000 0.223 44 S C 1.973 176.531 174.600 -0.070 0.000 1.032 44 S CA 1.609 59.868 58.200 0.098 0.000 1.005 44 S CB -0.548 62.589 63.200 -0.104 0.000 0.867 44 S HN 0.629 nan 8.310 nan 0.000 0.449 45 N N 1.292 119.937 118.700 -0.092 0.000 2.166 45 N HA -0.001 4.739 4.740 -0.000 0.000 0.186 45 N C 1.936 177.264 175.510 -0.304 0.000 1.019 45 N CA 1.421 54.312 53.050 -0.264 0.000 0.856 45 N CB -0.754 37.706 38.487 -0.046 0.000 0.993 45 N HN 0.402 nan 8.380 nan 0.000 0.426 46 S N 0.108 115.730 115.700 -0.131 0.000 2.383 46 S HA -0.080 4.390 4.470 -0.000 0.000 0.227 46 S C 2.277 176.799 174.600 -0.130 0.000 1.026 46 S CA 0.681 58.793 58.200 -0.146 0.000 0.981 46 S CB -0.315 62.799 63.200 -0.143 0.000 0.818 46 S HN 0.445 nan 8.310 nan 0.000 0.472 47 C N 1.685 120.962 119.300 -0.038 0.000 2.425 47 C HA -0.059 4.401 4.460 -0.000 0.000 0.277 47 C C 2.929 177.862 174.990 -0.095 0.000 1.280 47 C CA 1.047 60.071 59.018 0.010 0.000 1.744 47 C CB -1.695 26.156 27.740 0.186 0.000 1.989 47 C HN 0.611 nan 8.230 nan 0.000 0.491 48 T N 1.010 115.420 114.554 -0.239 0.000 2.720 48 T HA -0.149 4.201 4.350 -0.000 0.000 0.268 48 T C 1.813 176.315 174.700 -0.330 0.000 1.037 48 T CA 1.777 63.655 62.100 -0.369 0.000 1.144 48 T CB -0.306 68.117 68.868 -0.742 0.000 0.864 48 T HN 0.398 nan 8.240 nan 0.000 0.444 49 V N 1.333 121.039 119.914 -0.348 0.000 2.323 49 V HA -0.036 4.084 4.120 -0.000 0.000 0.244 49 V C 2.526 178.495 176.094 -0.209 0.000 1.041 49 V CA 1.188 63.347 62.300 -0.236 0.000 1.025 49 V CB -0.732 30.980 31.823 -0.186 0.000 0.656 49 V HN 0.412 nan 8.190 nan 0.000 0.451 50 L N 0.289 121.406 121.223 -0.177 0.000 2.012 50 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 50 L C 2.768 179.556 176.870 -0.137 0.000 1.073 50 L CA 2.065 56.817 54.840 -0.146 0.000 0.748 50 L CB -0.784 41.240 42.059 -0.060 0.000 0.891 50 L HN 0.450 nan 8.230 nan 0.000 0.431 51 S N 0.127 115.770 115.700 -0.095 0.000 2.370 51 S HA -0.169 4.301 4.470 -0.000 0.000 0.226 51 S C 1.997 176.541 174.600 -0.093 0.000 1.033 51 S CA 1.257 59.419 58.200 -0.062 0.000 1.011 51 S CB -0.207 62.969 63.200 -0.040 0.000 0.852 51 S HN 0.317 nan 8.310 nan 0.000 0.457 52 L N 0.740 121.886 121.223 -0.129 0.000 2.093 52 L HA 0.029 4.369 4.340 -0.000 0.000 0.208 52 L C 2.323 179.090 176.870 -0.171 0.000 1.085 52 L CA 0.877 55.646 54.840 -0.119 0.000 0.755 52 L CB -0.413 41.586 42.059 -0.101 0.000 0.904 52 L HN 0.331 nan 8.230 nan 0.000 0.435 53 L N -0.505 120.534 121.223 -0.306 0.000 2.362 53 L HA -0.049 4.291 4.340 -0.000 0.000 0.219 53 L C 1.564 178.172 176.870 -0.436 0.000 1.134 53 L CA 0.922 55.423 54.840 -0.565 0.000 0.807 53 L CB -0.482 40.851 42.059 -1.209 0.000 0.927 53 L HN 0.567 nan 8.230 nan 0.000 0.447 54 G N -0.815 107.868 108.800 -0.196 0.000 2.184 54 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.206 54 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.206 54 G C 0.256 175.208 174.900 0.087 0.000 0.995 54 G CA -0.167 44.922 45.100 -0.018 0.000 0.651 54 G HN 0.436 nan 8.290 nan 0.000 0.511 55 A N 1.797 124.686 122.820 0.114 0.000 2.269 55 A HA 0.729 5.049 4.320 -0.000 0.000 0.302 55 A C -1.688 175.959 177.584 0.105 0.000 1.266 55 A CA -1.282 50.869 52.037 0.189 0.000 0.894 55 A CB 0.525 19.726 19.000 0.334 0.000 1.147 55 A HN 0.171 nan 8.150 nan 0.000 0.537 56 P HA 0.184 nan 4.420 nan 0.000 0.263 56 P C -0.159 177.211 177.300 0.116 0.000 1.195 56 P CA 0.219 63.373 63.100 0.090 0.000 0.762 56 P CB 0.021 31.770 31.700 0.081 0.000 0.799 57 C N 1.353 120.721 119.300 0.113 0.000 2.971 57 C HA 0.954 5.414 4.460 -0.000 0.000 0.310 57 C C -0.389 174.687 174.990 0.144 0.000 1.285 57 C CA -1.124 57.974 59.018 0.133 0.000 1.593 57 C CB 1.357 29.157 27.740 0.099 0.000 2.076 57 C HN 0.656 nan 8.230 nan 0.000 0.472 58 A N 0.760 123.665 122.820 0.142 0.000 2.371 58 A HA 0.786 5.105 4.320 -0.000 0.000 0.311 58 A C -1.210 176.404 177.584 0.051 0.000 1.068 58 A CA -0.275 51.828 52.037 0.110 0.000 0.744 58 A CB 1.018 20.126 19.000 0.181 0.000 1.239 58 A HN 1.267 nan 8.150 nan 0.000 0.435 59 F N 2.444 122.297 119.950 -0.162 0.000 2.399 59 F HA 0.728 5.255 4.527 -0.000 0.000 0.334 59 F C -0.095 175.556 175.800 -0.248 0.000 1.097 59 F CA -0.674 57.193 58.000 -0.222 0.000 1.076 59 F CB 1.286 40.008 39.000 -0.462 0.000 1.162 59 F HN 0.591 nan 8.300 nan 0.000 0.495 60 M N 5.612 124.533 119.600 -1.131 0.000 2.326 60 M HA 0.711 5.191 4.480 -0.000 0.000 0.306 60 M C -0.848 174.626 176.300 -1.377 0.000 1.054 60 M CA -0.172 54.580 55.300 -0.915 0.000 0.922 60 M CB 1.820 34.138 32.600 -0.469 0.000 1.632 60 M HN 0.844 nan 8.290 nan 0.000 0.436 61 G N 1.371 109.692 108.800 -0.798 0.000 2.325 61 G HA2 0.263 4.223 3.960 -0.000 0.000 0.297 61 G HA3 0.263 4.223 3.960 -0.000 0.000 0.297 61 G C -1.927 172.904 174.900 -0.114 0.000 1.448 61 G CA -0.823 44.045 45.100 -0.386 0.000 0.838 61 G HN 0.610 nan 8.290 nan 0.000 0.579 62 S N 0.339 116.024 115.700 -0.025 0.000 2.513 62 S HA 0.719 5.189 4.470 -0.000 0.000 0.276 62 S C 0.216 174.834 174.600 0.029 0.000 1.254 62 S CA -0.065 58.117 58.200 -0.031 0.000 1.053 62 S CB 0.691 63.885 63.200 -0.011 0.000 0.958 62 S HN 0.484 nan 8.310 nan 0.000 0.491 63 M N 2.325 121.924 119.600 -0.002 0.000 2.550 63 M HA 0.659 5.139 4.480 -0.000 0.000 0.292 63 M C -0.925 175.531 176.300 0.259 0.000 1.221 63 M CA -0.655 54.716 55.300 0.118 0.000 0.873 63 M CB 2.345 34.995 32.600 0.083 0.000 1.727 63 M HN 0.667 nan 8.290 nan 0.000 0.459 64 A N 2.120 125.091 122.820 0.251 0.000 2.435 64 A HA 0.926 5.246 4.320 -0.000 0.000 0.304 64 A C -2.821 174.866 177.584 0.172 0.000 1.064 64 A CA -1.640 50.524 52.037 0.211 0.000 0.727 64 A CB 1.003 20.079 19.000 0.126 0.000 1.284 64 A HN 0.440 nan 8.150 nan 0.000 0.415 65 P HA 0.403 nan 4.420 nan 0.000 0.261 65 P C 0.401 177.689 177.300 -0.020 0.000 1.183 65 P CA 1.324 64.433 63.100 0.016 0.000 0.761 65 P CB 0.560 32.251 31.700 -0.016 0.000 0.785 66 G N 1.868 110.624 108.800 -0.073 0.000 2.336 66 G HA2 0.003 3.963 3.960 -0.000 0.000 0.300 66 G HA3 0.003 3.963 3.960 -0.000 0.000 0.300 66 G C 0.098 174.914 174.900 -0.139 0.000 1.375 66 G CA -0.608 44.391 45.100 -0.168 0.000 0.885 66 G HN 0.447 nan 8.290 nan 0.000 0.599 67 H N -0.666 118.450 119.070 0.076 0.000 2.462 67 H HA 0.010 4.566 4.556 -0.000 0.000 0.292 67 H C 2.767 178.173 175.328 0.128 0.000 1.049 67 H CA 1.568 57.679 56.048 0.106 0.000 1.334 67 H CB -0.031 29.791 29.762 0.099 0.000 1.404 67 H HN 0.196 nan 8.280 nan 0.000 0.544 68 V N 1.395 121.401 119.914 0.153 0.000 2.261 68 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 68 V C 2.848 179.055 176.094 0.188 0.000 1.047 68 V CA 1.691 64.041 62.300 0.083 0.000 1.015 68 V CB -0.995 30.822 31.823 -0.011 0.000 0.642 68 V HN 0.464 nan 8.190 nan 0.000 0.446 69 A N 0.004 122.925 122.820 0.169 0.000 1.865 69 A HA -0.294 4.026 4.320 -0.000 0.000 0.217 69 A C 1.964 179.696 177.584 0.248 0.000 1.191 69 A CA 2.194 54.364 52.037 0.221 0.000 0.623 69 A CB -0.882 18.252 19.000 0.224 0.000 0.826 69 A HN 0.549 nan 8.150 nan 0.000 0.444 70 D N -1.032 119.493 120.400 0.209 0.000 2.170 70 D HA -0.211 4.429 4.640 -0.000 0.000 0.193 70 D C 1.564 178.006 176.300 0.236 0.000 1.004 70 D CA 1.691 55.813 54.000 0.202 0.000 0.860 70 D CB -0.522 40.404 40.800 0.211 0.000 0.931 70 D HN 0.540 nan 8.370 nan 0.000 0.448 71 F N 0.943 120.982 119.950 0.148 0.000 2.075 71 F HA -0.137 4.390 4.527 -0.000 0.000 0.297 71 F C 2.162 178.023 175.800 0.103 0.000 1.113 71 F CA 1.247 59.333 58.000 0.144 0.000 1.218 71 F CB -0.288 38.818 39.000 0.176 0.000 0.984 71 F HN -0.100 nan 8.300 nan 0.000 0.472 72 L N -0.369 121.020 121.223 0.277 0.000 2.083 72 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 72 L C 2.315 179.240 176.870 0.091 0.000 1.083 72 L CA 0.925 55.822 54.840 0.096 0.000 0.752 72 L CB -0.838 41.330 42.059 0.182 0.000 0.899 72 L HN 0.081 nan 8.230 nan 0.000 0.433 73 V N -0.038 120.022 119.914 0.243 0.000 2.427 73 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 73 V C 2.764 178.957 176.094 0.164 0.000 1.051 73 V CA 1.629 64.121 62.300 0.321 0.000 1.048 73 V CB -0.830 31.177 31.823 0.306 0.000 0.666 73 V HN 0.460 nan 8.190 nan 0.000 0.456 74 A N 0.137 122.979 122.820 0.037 0.000 1.883 74 A HA -0.325 3.995 4.320 -0.000 0.000 0.217 74 A C 2.025 179.551 177.584 -0.097 0.000 1.186 74 A CA 2.393 54.410 52.037 -0.034 0.000 0.624 74 A CB -0.761 18.190 19.000 -0.080 0.000 0.822 74 A HN 0.571 nan 8.150 nan 0.000 0.444 75 D N -1.366 118.889 120.400 -0.242 0.000 2.087 75 D HA -0.152 4.488 4.640 -0.000 0.000 0.192 75 D C 1.640 177.851 176.300 -0.148 0.000 0.993 75 D CA 1.519 55.351 54.000 -0.280 0.000 0.828 75 D CB -0.301 40.227 40.800 -0.454 0.000 0.968 75 D HN 0.440 nan 8.370 nan 0.000 0.448 76 F N 0.577 120.458 119.950 -0.116 0.000 2.045 76 F HA -0.270 4.257 4.527 -0.000 0.000 0.297 76 F C 2.642 178.415 175.800 -0.044 0.000 1.114 76 F CA 1.665 59.615 58.000 -0.082 0.000 1.207 76 F CB -0.182 38.780 39.000 -0.063 0.000 0.964 76 F HN -0.083 nan 8.300 nan 0.000 0.486 77 R N -0.449 120.165 120.500 0.190 0.000 2.120 77 R HA -0.149 4.191 4.340 -0.000 0.000 0.234 77 R C 2.152 178.483 176.300 0.051 0.000 1.123 77 R CA 1.204 57.369 56.100 0.107 0.000 0.975 77 R CB -0.411 29.943 30.300 0.090 0.000 0.866 77 R HN 0.251 nan 8.270 nan 0.000 0.446 78 R N 1.023 121.531 120.500 0.013 0.000 2.189 78 R HA -0.049 4.291 4.340 -0.000 0.000 0.223 78 R C 1.492 177.784 176.300 -0.012 0.000 1.092 78 R CA 1.180 57.271 56.100 -0.014 0.000 0.989 78 R CB 0.166 30.435 30.300 -0.052 0.000 0.876 78 R HN 0.139 nan 8.270 nan 0.000 0.457 79 R N -1.262 119.235 120.500 -0.006 0.000 2.312 79 R HA 0.136 4.476 4.340 -0.000 0.000 0.205 79 R C 0.659 176.971 176.300 0.019 0.000 0.904 79 R CA 0.645 56.739 56.100 -0.010 0.000 1.052 79 R CB 0.951 31.223 30.300 -0.045 0.000 1.014 79 R HN 0.424 nan 8.270 nan 0.000 0.503 80 G N 1.270 110.097 108.800 0.046 0.000 2.130 80 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.216 80 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.216 80 G C -0.002 174.946 174.900 0.080 0.000 0.999 80 G CA -0.166 44.966 45.100 0.054 0.000 0.686 80 G HN 0.108 nan 8.290 nan 0.000 0.515 81 V N 1.581 121.569 119.914 0.124 0.000 2.432 81 V HA 0.327 4.447 4.120 -0.000 0.000 0.271 81 V C 0.639 176.798 176.094 0.107 0.000 1.046 81 V CA -0.722 61.671 62.300 0.155 0.000 0.945 81 V CB 1.671 33.679 31.823 0.308 0.000 0.992 81 V HN 0.405 nan 8.190 nan 0.000 0.471 82 D N 4.270 124.721 120.400 0.085 0.000 2.382 82 D HA 0.033 4.673 4.640 -0.000 0.000 0.259 82 D C 0.741 177.047 176.300 0.009 0.000 1.224 82 D CA -0.024 54.015 54.000 0.065 0.000 0.894 82 D CB 1.711 42.568 40.800 0.094 0.000 1.127 82 D HN 0.465 nan 8.370 nan 0.000 0.487 83 V N 1.727 121.639 119.914 -0.003 0.000 3.342 83 V HA 0.079 4.199 4.120 -0.000 0.000 0.322 83 V C 1.960 178.081 176.094 0.044 0.000 1.370 83 V CA 0.138 62.404 62.300 -0.056 0.000 1.170 83 V CB 0.025 31.809 31.823 -0.066 0.000 1.101 83 V HN 0.434 nan 8.190 nan 0.000 0.442 84 S N 1.548 117.290 115.700 0.070 0.000 2.365 84 S HA -0.247 4.223 4.470 -0.000 0.000 0.225 84 S C 1.915 176.555 174.600 0.067 0.000 1.039 84 S CA 2.192 60.452 58.200 0.099 0.000 1.033 84 S CB -0.216 63.034 63.200 0.084 0.000 0.887 84 S HN 0.740 nan 8.310 nan 0.000 0.447 85 Q N 0.982 120.785 119.800 0.005 0.000 2.482 85 Q HA 0.183 4.523 4.340 -0.000 0.000 0.209 85 Q C 0.444 176.331 176.000 -0.189 0.000 0.961 85 Q CA 0.009 55.776 55.803 -0.059 0.000 0.945 85 Q CB -0.660 28.042 28.738 -0.061 0.000 1.012 85 Q HN 0.415 nan 8.270 nan 0.000 0.515 86 V N 2.144 121.883 119.914 -0.291 0.000 2.644 86 V HA -0.031 4.089 4.120 -0.000 0.000 0.305 86 V C 0.555 176.227 176.094 -0.704 0.000 1.053 86 V CA 0.153 62.092 62.300 -0.601 0.000 1.186 86 V CB 0.339 31.514 31.823 -1.080 0.000 0.895 86 V HN 0.233 nan 8.190 nan 0.000 0.490 87 A N 6.705 129.213 122.820 -0.520 0.000 2.506 87 A HA 0.430 4.750 4.320 -0.000 0.000 0.320 87 A C -0.472 176.934 177.584 -0.297 0.000 1.424 87 A CA -0.558 51.291 52.037 -0.313 0.000 1.044 87 A CB -0.252 18.648 19.000 -0.166 0.000 1.140 87 A HN 0.825 nan 8.150 nan 0.000 0.538 88 W N 2.203 123.517 121.300 0.023 0.000 2.253 88 W HA 0.340 5.000 4.660 0.000 0.000 0.322 88 W C 0.720 177.252 176.519 0.021 0.000 1.342 88 W CA -0.395 56.967 57.345 0.027 0.000 1.218 88 W CB 0.656 30.129 29.460 0.022 0.000 1.205 88 W HN 0.559 nan 8.180 nan 0.000 0.551 89 Q N 1.045 120.998 119.800 0.255 0.000 2.204 89 Q HA 0.336 4.676 4.340 -0.000 0.000 0.175 89 Q C 0.613 176.695 176.000 0.137 0.000 1.020 89 Q CA -0.147 55.746 55.803 0.150 0.000 1.078 89 Q CB 0.730 29.529 28.738 0.103 0.000 1.228 89 Q HN 0.461 nan 8.270 nan 0.000 0.550 90 S N -1.330 114.423 115.700 0.088 0.000 2.670 90 S HA 0.111 4.581 4.470 -0.000 0.000 0.241 90 S C 0.246 174.875 174.600 0.049 0.000 1.077 90 S CA 0.167 58.405 58.200 0.063 0.000 0.899 90 S CB 1.060 64.288 63.200 0.047 0.000 0.835 90 S HN 0.493 nan 8.310 nan 0.000 0.481 91 K N -0.398 120.031 120.400 0.049 0.000 2.056 91 K HA 0.711 5.031 4.320 -0.000 0.000 0.252 91 K C 0.477 177.106 176.600 0.047 0.000 0.900 91 K CA -0.433 55.879 56.287 0.040 0.000 0.763 91 K CB -0.074 32.444 32.500 0.031 0.000 1.558 91 K HN 0.149 nan 8.250 nan 0.000 0.448 92 G N 0.367 109.193 108.800 0.044 0.000 2.645 92 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.246 92 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.246 92 G C -1.463 173.476 174.900 0.064 0.000 1.322 92 G CA 0.380 45.512 45.100 0.054 0.000 0.898 92 G HN 1.143 nan 8.290 nan 0.000 0.573 93 D N -2.202 118.247 120.400 0.082 0.000 2.857 93 D HA 0.564 5.204 4.640 -0.000 0.000 0.227 93 D C -0.151 176.207 176.300 0.096 0.000 1.192 93 D CA -0.224 53.829 54.000 0.089 0.000 0.857 93 D CB 1.192 42.043 40.800 0.086 0.000 1.645 93 D HN 0.503 nan 8.370 nan 0.000 0.482 94 T N 2.114 116.721 114.554 0.089 0.000 2.928 94 T HA 0.229 4.579 4.350 -0.000 0.000 0.305 94 T C -2.168 172.580 174.700 0.080 0.000 1.035 94 T CA -0.660 61.492 62.100 0.088 0.000 1.145 94 T CB 0.234 69.164 68.868 0.103 0.000 0.963 94 T HN 0.295 nan 8.240 nan 0.000 0.545 95 P HA 0.115 nan 4.420 nan 0.000 0.264 95 P C -0.475 176.847 177.300 0.037 0.000 1.183 95 P CA 0.026 63.164 63.100 0.063 0.000 0.763 95 P CB 0.381 32.105 31.700 0.039 0.000 0.807 96 S N 1.035 116.762 115.700 0.044 0.000 2.661 96 S HA 0.889 5.359 4.470 -0.000 0.000 0.285 96 S C -0.878 173.709 174.600 -0.022 0.000 1.138 96 S CA -0.682 57.491 58.200 -0.046 0.000 0.855 96 S CB 1.794 64.924 63.200 -0.117 0.000 1.136 96 S HN 0.504 nan 8.310 nan 0.000 0.484 97 S N -0.934 114.720 115.700 -0.076 0.000 2.552 97 S HA 0.610 5.080 4.470 -0.000 0.000 0.272 97 S C -1.279 173.281 174.600 -0.067 0.000 1.150 97 S CA -0.936 57.239 58.200 -0.042 0.000 0.849 97 S CB 0.594 63.787 63.200 -0.012 0.000 1.113 97 S HN 0.989 nan 8.310 nan 0.000 0.458 98 C N 2.244 121.520 119.300 -0.040 0.000 2.255 98 C HA 0.643 5.103 4.460 -0.000 0.000 0.326 98 C C 0.097 175.079 174.990 -0.013 0.000 1.258 98 C CA -0.489 58.508 59.018 -0.035 0.000 1.676 98 C CB -0.826 26.894 27.740 -0.033 0.000 2.314 98 C HN 0.900 nan 8.230 nan 0.000 0.509 99 C N 5.296 124.591 119.300 -0.008 0.000 2.242 99 C HA 0.406 4.866 4.460 -0.000 0.000 0.317 99 C C 0.411 175.403 174.990 0.004 0.000 1.087 99 C CA -0.710 58.311 59.018 0.005 0.000 1.535 99 C CB -1.650 26.095 27.740 0.008 0.000 1.893 99 C HN 0.754 nan 8.230 nan 0.000 0.426 100 I N 3.745 124.316 120.570 0.001 0.000 2.556 100 I HA 0.278 4.448 4.170 -0.000 0.000 0.284 100 I C 0.271 176.394 176.117 0.010 0.000 1.114 100 I CA 0.761 62.052 61.300 -0.014 0.000 1.418 100 I CB 0.325 38.290 38.000 -0.058 0.000 1.394 100 I HN 0.480 nan 8.210 nan 0.000 0.552 101 I N 6.035 126.607 120.570 0.003 0.000 2.646 101 I HA 0.282 4.452 4.170 -0.000 0.000 0.299 101 I C -0.334 175.791 176.117 0.015 0.000 1.036 101 I CA -0.677 60.631 61.300 0.013 0.000 1.074 101 I CB 2.249 40.251 38.000 0.003 0.000 1.258 101 I HN 0.644 nan 8.210 nan 0.000 0.430 102 N N 3.603 122.319 118.700 0.026 0.000 2.392 102 N HA 0.235 4.975 4.740 -0.000 0.000 0.283 102 N C -0.038 175.479 175.510 0.012 0.000 1.003 102 N CA -0.330 52.736 53.050 0.026 0.000 0.892 102 N CB 1.171 39.686 38.487 0.046 0.000 1.193 102 N HN 0.626 nan 8.380 nan 0.000 0.487 103 N N 1.002 119.707 118.700 0.007 0.000 2.398 103 N HA -0.059 4.681 4.740 -0.000 0.000 0.188 103 N C 1.320 176.831 175.510 0.002 0.000 1.122 103 N CA 0.115 53.165 53.050 0.000 0.000 0.866 103 N CB 0.368 38.854 38.487 -0.003 0.000 0.970 103 N HN 0.565 nan 8.380 nan 0.000 0.462 104 S N -1.009 114.695 115.700 0.007 0.000 2.371 104 S HA -0.011 4.459 4.470 -0.000 0.000 0.221 104 S C 1.864 176.467 174.600 0.006 0.000 1.036 104 S CA 1.037 59.241 58.200 0.007 0.000 0.965 104 S CB -0.782 62.425 63.200 0.012 0.000 0.845 104 S HN 0.445 nan 8.310 nan 0.000 0.475 105 N N 0.743 119.448 118.700 0.008 0.000 2.402 105 N HA 0.396 5.136 4.740 -0.000 0.000 0.174 105 N C 1.589 177.100 175.510 0.001 0.000 1.027 105 N CA 0.826 53.880 53.050 0.006 0.000 0.891 105 N CB -0.983 37.510 38.487 0.009 0.000 1.016 105 N HN 1.446 nan 8.380 nan 0.000 0.439 106 G N 0.385 109.184 108.800 -0.001 0.000 2.137 106 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.237 106 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.237 106 G C 0.144 175.037 174.900 -0.011 0.000 1.002 106 G CA 0.649 45.743 45.100 -0.009 0.000 0.702 106 G HN 1.083 nan 8.290 nan 0.000 0.515 107 N N -0.168 118.531 118.700 -0.003 0.000 2.547 107 N HA 0.791 5.531 4.740 -0.000 0.000 0.301 107 N C 0.412 175.923 175.510 0.003 0.000 1.328 107 N CA -0.025 53.023 53.050 -0.003 0.000 0.932 107 N CB 0.317 38.805 38.487 0.003 0.000 1.104 107 N HN 0.774 nan 8.380 nan 0.000 0.548 108 R N -2.230 118.277 120.500 0.011 0.000 2.629 108 R HA 0.409 4.749 4.340 -0.000 0.000 0.266 108 R C -1.965 174.356 176.300 0.035 0.000 1.051 108 R CA -0.398 55.713 56.100 0.019 0.000 0.895 108 R CB 0.115 30.419 30.300 0.007 0.000 1.246 108 R HN 0.568 nan 8.270 nan 0.000 0.459 109 T N 4.344 118.929 114.554 0.052 0.000 2.912 109 T HA 0.470 4.819 4.350 -0.000 0.000 0.326 109 T C 0.264 174.996 174.700 0.053 0.000 1.080 109 T CA -0.473 61.671 62.100 0.073 0.000 1.000 109 T CB 0.204 69.161 68.868 0.148 0.000 1.008 109 T HN 0.427 nan 8.240 nan 0.000 0.473 110 I N 2.253 122.848 120.570 0.042 0.000 2.488 110 I HA 0.494 4.664 4.170 -0.000 0.000 0.299 110 I C -0.100 176.038 176.117 0.035 0.000 0.984 110 I CA -1.044 60.275 61.300 0.032 0.000 1.250 110 I CB 1.722 39.738 38.000 0.026 0.000 1.389 110 I HN 0.216 nan 8.210 nan 0.000 0.488 111 V N 6.496 126.427 119.914 0.028 0.000 2.383 111 V HA 0.187 4.307 4.120 -0.000 0.000 0.261 111 V C -0.167 175.948 176.094 0.035 0.000 0.987 111 V CA -0.431 61.888 62.300 0.032 0.000 0.853 111 V CB 0.973 32.812 31.823 0.026 0.000 1.095 111 V HN 0.422 nan 8.190 nan 0.000 0.461 112 L N 2.560 123.807 121.223 0.041 0.000 2.452 112 L HA 0.462 4.802 4.340 -0.000 0.000 0.267 112 L C 0.044 176.971 176.870 0.095 0.000 1.188 112 L CA 0.475 55.345 54.840 0.050 0.000 0.821 112 L CB 0.503 42.581 42.059 0.032 0.000 1.102 112 L HN 0.653 nan 8.230 nan 0.000 0.470 113 H N 2.152 121.213 119.070 -0.014 0.000 2.380 113 H HA 0.325 4.881 4.556 -0.000 0.000 0.231 113 H C -0.656 174.668 175.328 -0.006 0.000 1.415 113 H CA -0.449 55.591 56.048 -0.013 0.000 1.433 113 H CB 0.105 29.853 29.762 -0.022 0.000 1.544 113 H HN 0.713 nan 8.280 nan 0.000 0.503 114 D N 1.308 121.606 120.400 -0.170 0.000 2.388 114 D HA -0.036 4.604 4.640 -0.000 0.000 0.221 114 D C 0.754 176.939 176.300 -0.191 0.000 1.133 114 D CA 0.168 54.086 54.000 -0.137 0.000 0.831 114 D CB -0.150 40.621 40.800 -0.049 0.000 0.962 114 D HN 0.467 nan 8.370 nan 0.000 0.502 115 T N -3.391 110.957 114.554 -0.343 0.000 3.244 115 T HA 0.159 4.509 4.350 -0.000 0.000 0.254 115 T C 1.332 175.912 174.700 -0.200 0.000 1.024 115 T CA -0.121 61.838 62.100 -0.235 0.000 0.920 115 T CB 0.531 69.283 68.868 -0.193 0.000 1.042 115 T HN 0.014 nan 8.240 nan 0.000 0.572 116 S N 0.496 116.079 115.700 -0.196 0.000 2.460 116 S HA 0.389 4.859 4.470 -0.000 0.000 0.226 116 S C 0.567 175.153 174.600 -0.024 0.000 1.057 116 S CA -0.377 57.778 58.200 -0.075 0.000 0.948 116 S CB -0.165 63.033 63.200 -0.003 0.000 0.822 116 S HN 0.529 nan 8.310 nan 0.000 0.512 117 L N 2.470 123.681 121.223 -0.020 0.000 2.343 117 L HA 0.493 4.833 4.340 -0.000 0.000 0.275 117 L C -2.452 174.412 176.870 -0.009 0.000 1.056 117 L CA -2.322 52.519 54.840 0.002 0.000 0.804 117 L CB 0.461 42.533 42.059 0.021 0.000 1.203 117 L HN 0.074 nan 8.230 nan 0.000 0.440 118 P HA 0.038 nan 4.420 nan 0.000 0.267 118 P C -0.663 176.625 177.300 -0.019 0.000 1.209 118 P CA -0.121 62.973 63.100 -0.011 0.000 0.763 118 P CB 0.305 32.003 31.700 -0.003 0.000 0.816 119 D N 1.308 121.691 120.400 -0.029 0.000 2.390 119 D HA -0.013 4.627 4.640 -0.000 0.000 0.236 119 D C 0.208 176.478 176.300 -0.051 0.000 1.189 119 D CA 0.100 54.075 54.000 -0.042 0.000 0.887 119 D CB 0.701 41.471 40.800 -0.050 0.000 1.198 119 D HN 0.044 nan 8.370 nan 0.000 0.444 120 V N 1.975 121.847 119.914 -0.071 0.000 2.557 120 V HA 0.013 4.133 4.120 -0.000 0.000 0.301 120 V C 0.946 176.996 176.094 -0.075 0.000 1.026 120 V CA 0.168 62.419 62.300 -0.082 0.000 1.137 120 V CB 0.263 32.013 31.823 -0.122 0.000 0.917 120 V HN 0.557 nan 8.190 nan 0.000 0.484 121 S N 4.034 119.704 115.700 -0.049 0.000 2.722 121 S HA 0.710 5.180 4.470 -0.000 0.000 0.292 121 S C 1.123 175.706 174.600 -0.027 0.000 1.135 121 S CA -0.207 57.967 58.200 -0.043 0.000 1.003 121 S CB 1.914 65.098 63.200 -0.026 0.000 1.067 121 S HN 0.977 nan 8.310 nan 0.000 0.546 122 A N 0.820 123.619 122.820 -0.034 0.000 2.070 122 A HA 0.039 4.359 4.320 -0.000 0.000 0.220 122 A C 1.955 179.564 177.584 0.042 0.000 1.159 122 A CA 1.766 53.799 52.037 -0.006 0.000 0.656 122 A CB -1.653 17.326 19.000 -0.035 0.000 0.800 122 A HN 0.890 nan 8.150 nan 0.000 0.453 123 T N 0.196 114.762 114.554 0.020 0.000 2.995 123 T HA -0.072 4.278 4.350 -0.000 0.000 0.269 123 T C 1.079 175.796 174.700 0.028 0.000 1.091 123 T CA 1.332 63.445 62.100 0.021 0.000 1.128 123 T CB -0.205 68.668 68.868 0.009 0.000 0.891 123 T HN 0.491 nan 8.240 nan 0.000 0.492 124 D N 0.404 120.826 120.400 0.037 0.000 2.201 124 D HA 0.094 4.734 4.640 -0.000 0.000 0.209 124 D C 1.574 177.905 176.300 0.053 0.000 0.961 124 D CA 0.329 54.346 54.000 0.029 0.000 0.861 124 D CB -0.418 40.388 40.800 0.009 0.000 0.997 124 D HN 0.300 nan 8.370 nan 0.000 0.486 125 F N 2.245 122.148 119.950 -0.079 0.000 2.293 125 F HA -0.082 4.445 4.527 -0.000 0.000 0.300 125 F C 1.992 177.756 175.800 -0.060 0.000 1.086 125 F CA 1.122 59.070 58.000 -0.088 0.000 1.375 125 F CB 0.051 38.987 39.000 -0.107 0.000 1.045 125 F HN -0.110 nan 8.300 nan 0.000 0.516 126 E N -0.115 120.104 120.200 0.031 0.000 2.209 126 E HA -0.232 4.118 4.350 -0.000 0.000 0.196 126 E C 1.865 178.413 176.600 -0.087 0.000 0.993 126 E CA 1.156 57.538 56.400 -0.030 0.000 0.819 126 E CB -0.145 29.562 29.700 0.013 0.000 0.745 126 E HN 0.450 nan 8.360 nan 0.000 0.477 127 K N 0.507 120.858 120.400 -0.082 0.000 2.418 127 K HA 0.050 4.370 4.320 -0.000 0.000 0.195 127 K C 0.137 176.669 176.600 -0.114 0.000 1.035 127 K CA 0.060 56.303 56.287 -0.073 0.000 1.003 127 K CB 0.562 33.041 32.500 -0.035 0.000 0.793 127 K HN -0.066 nan 8.250 nan 0.000 0.494 128 V N 2.864 122.642 119.914 -0.226 0.000 2.470 128 V HA -0.035 4.085 4.120 -0.000 0.000 0.276 128 V C -0.002 175.975 176.094 -0.195 0.000 1.040 128 V CA -0.455 61.702 62.300 -0.240 0.000 1.008 128 V CB 0.806 32.330 31.823 -0.498 0.000 0.990 128 V HN 0.135 nan 8.190 nan 0.000 0.477 129 D N 4.417 124.778 120.400 -0.065 0.000 2.348 129 D HA 0.114 4.754 4.640 -0.000 0.000 0.259 129 D C 1.002 177.274 176.300 -0.047 0.000 1.296 129 D CA 0.161 54.119 54.000 -0.070 0.000 0.931 129 D CB 0.677 41.431 40.800 -0.076 0.000 1.067 129 D HN 0.475 nan 8.370 nan 0.000 0.503 130 L N 2.688 123.834 121.223 -0.128 0.000 2.275 130 L HA -0.117 4.223 4.340 -0.000 0.000 0.215 130 L C 2.471 179.262 176.870 -0.130 0.000 1.119 130 L CA 1.223 55.956 54.840 -0.179 0.000 0.790 130 L CB -0.730 40.987 42.059 -0.570 0.000 0.919 130 L HN 0.505 nan 8.230 nan 0.000 0.443 131 T N -3.569 110.942 114.554 -0.071 0.000 2.833 131 T HA -0.195 4.155 4.350 -0.000 0.000 0.269 131 T C 1.730 176.369 174.700 -0.102 0.000 1.054 131 T CA 0.750 62.848 62.100 -0.003 0.000 1.135 131 T CB -0.183 68.698 68.868 0.022 0.000 0.869 131 T HN 0.252 nan 8.240 nan 0.000 0.466 132 Q N 0.445 120.075 119.800 -0.283 0.000 2.482 132 Q HA 0.263 4.603 4.340 -0.000 0.000 0.209 132 Q C -0.442 175.128 176.000 -0.717 0.000 0.961 132 Q CA 0.374 55.854 55.803 -0.537 0.000 0.945 132 Q CB -0.194 28.104 28.738 -0.733 0.000 1.012 132 Q HN 0.643 nan 8.270 nan 0.000 0.515 133 F N -0.165 119.781 119.950 -0.005 0.000 2.577 133 F HA 0.271 4.798 4.527 -0.000 0.000 0.318 133 F C 1.091 176.929 175.800 0.062 0.000 1.065 133 F CA -1.011 57.010 58.000 0.034 0.000 0.929 133 F CB 1.375 40.394 39.000 0.031 0.000 1.237 133 F HN -0.219 nan 8.300 nan 0.000 0.468 134 K N 0.064 120.657 120.400 0.321 0.000 2.374 134 K HA 0.169 4.489 4.320 -0.000 0.000 0.202 134 K C -0.728 176.069 176.600 0.328 0.000 1.040 134 K CA -0.078 56.362 56.287 0.255 0.000 1.085 134 K CB 1.423 34.050 32.500 0.210 0.000 0.873 134 K HN 0.545 nan 8.250 nan 0.000 0.539 135 W N 1.234 122.622 121.300 0.146 0.000 3.800 135 W HA 0.425 5.085 4.660 -0.000 0.000 0.299 135 W C -2.237 174.333 176.519 0.086 0.000 1.231 135 W CA -1.106 56.308 57.345 0.114 0.000 1.232 135 W CB 1.263 30.790 29.460 0.111 0.000 1.291 135 W HN -0.130 nan 8.180 nan 0.000 0.514 136 I N 5.394 126.137 120.570 0.288 0.000 2.411 136 I HA 0.090 4.260 4.170 -0.000 0.000 0.284 136 I C -0.321 175.980 176.117 0.307 0.000 1.012 136 I CA -0.757 60.669 61.300 0.211 0.000 1.119 136 I CB 1.742 39.786 38.000 0.073 0.000 1.261 136 I HN 0.323 nan 8.210 nan 0.000 0.448 137 H N 7.210 126.440 119.070 0.267 0.000 2.467 137 H HA 0.652 5.208 4.556 -0.000 0.000 0.331 137 H C -1.132 174.240 175.328 0.073 0.000 1.120 137 H CA -0.151 56.041 56.048 0.241 0.000 1.270 137 H CB 1.294 31.195 29.762 0.233 0.000 1.466 137 H HN 0.452 nan 8.280 nan 0.000 0.504 138 I N 4.238 124.425 120.570 -0.638 0.000 2.468 138 I HA 0.123 4.292 4.170 -0.000 0.000 0.285 138 I C -0.436 175.401 176.117 -0.466 0.000 1.039 138 I CA -0.674 60.360 61.300 -0.443 0.000 1.074 138 I CB 1.765 39.585 38.000 -0.300 0.000 1.228 138 I HN 0.647 nan 8.210 nan 0.000 0.436 139 E N 4.955 124.997 120.200 -0.263 0.000 2.299 139 E HA 0.230 4.580 4.350 -0.000 0.000 0.272 139 E C 0.359 176.897 176.600 -0.104 0.000 1.043 139 E CA -0.370 55.966 56.400 -0.107 0.000 0.895 139 E CB 1.047 30.745 29.700 -0.002 0.000 1.011 139 E HN 0.785 nan 8.360 nan 0.000 0.432 140 G N 4.519 113.272 108.800 -0.078 0.000 2.389 140 G HA2 0.059 4.019 3.960 -0.000 0.000 0.287 140 G HA3 0.059 4.019 3.960 -0.000 0.000 0.287 140 G C 0.187 175.052 174.900 -0.058 0.000 1.126 140 G CA -0.141 44.910 45.100 -0.082 0.000 1.073 140 G HN 0.694 nan 8.290 nan 0.000 0.429 141 R N 1.851 122.311 120.500 -0.067 0.000 4.019 141 R HA 0.084 4.424 4.340 -0.000 0.000 0.140 141 R C 0.057 176.326 176.300 -0.051 0.000 1.486 141 R CA -0.083 55.987 56.100 -0.050 0.000 1.119 141 R CB 0.257 30.526 30.300 -0.051 0.000 1.357 141 R HN 0.546 nan 8.270 nan 0.000 0.449 142 N N 1.321 119.982 118.700 -0.066 0.000 2.949 142 N HA 0.186 4.926 4.740 -0.000 0.000 0.243 142 N C 0.212 175.677 175.510 -0.075 0.000 1.113 142 N CA 0.337 53.349 53.050 -0.062 0.000 0.980 142 N CB 1.423 39.873 38.487 -0.062 0.000 1.256 142 N HN 0.426 nan 8.380 nan 0.000 0.508 143 A N 2.391 125.174 122.820 -0.062 0.000 1.884 143 A HA -0.279 4.041 4.320 -0.000 0.000 0.219 143 A C 2.562 180.104 177.584 -0.070 0.000 1.197 143 A CA 2.688 54.688 52.037 -0.062 0.000 0.637 143 A CB -1.421 17.561 19.000 -0.029 0.000 0.827 143 A HN 0.722 nan 8.150 nan 0.000 0.450 144 S N -0.562 115.108 115.700 -0.051 0.000 2.381 144 S HA -0.293 4.177 4.470 -0.000 0.000 0.230 144 S C 1.923 176.477 174.600 -0.076 0.000 1.052 144 S CA 2.036 60.206 58.200 -0.050 0.000 1.068 144 S CB -0.442 62.736 63.200 -0.037 0.000 0.918 144 S HN 0.611 nan 8.310 nan 0.000 0.448 145 E N 0.442 120.591 120.200 -0.086 0.000 2.076 145 E HA -0.089 4.261 4.350 -0.000 0.000 0.190 145 E C 2.346 178.851 176.600 -0.158 0.000 0.979 145 E CA 0.730 57.068 56.400 -0.103 0.000 0.807 145 E CB -0.326 29.320 29.700 -0.089 0.000 0.761 145 E HN 0.796 nan 8.360 nan 0.000 0.454 146 Q N 0.458 120.152 119.800 -0.177 0.000 2.135 146 Q HA -0.119 4.221 4.340 -0.000 0.000 0.204 146 Q C 2.347 178.166 176.000 -0.301 0.000 0.981 146 Q CA 1.199 56.853 55.803 -0.248 0.000 0.856 146 Q CB -0.079 28.531 28.738 -0.212 0.000 0.902 146 Q HN 0.083 nan 8.270 nan 0.000 0.425 147 V N 1.454 121.209 119.914 -0.265 0.000 2.287 147 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 147 V C 2.069 177.925 176.094 -0.397 0.000 1.053 147 V CA 1.996 64.059 62.300 -0.396 0.000 1.027 147 V CB -0.502 31.167 31.823 -0.256 0.000 0.646 147 V HN 0.340 nan 8.190 nan 0.000 0.447 148 K N -0.658 119.594 120.400 -0.247 0.000 2.074 148 K HA -0.227 4.093 4.320 -0.000 0.000 0.209 148 K C 2.191 178.674 176.600 -0.196 0.000 1.048 148 K CA 1.880 58.060 56.287 -0.179 0.000 0.926 148 K CB -0.334 32.102 32.500 -0.107 0.000 0.713 148 K HN 0.395 nan 8.250 nan 0.000 0.444 149 M N 0.703 120.130 119.600 -0.288 0.000 2.080 149 M HA -0.209 4.271 4.480 -0.000 0.000 0.260 149 M C 2.186 178.272 176.300 -0.357 0.000 1.068 149 M CA 1.713 56.747 55.300 -0.444 0.000 1.109 149 M CB -0.452 31.610 32.600 -0.897 0.000 1.342 149 M HN 0.132 nan 8.290 nan 0.000 0.405 150 L N -0.539 120.444 121.223 -0.399 0.000 2.083 150 L HA -0.244 4.096 4.340 -0.000 0.000 0.209 150 L C 2.436 179.162 176.870 -0.239 0.000 1.083 150 L CA 1.348 55.987 54.840 -0.336 0.000 0.752 150 L CB -0.809 40.960 42.059 -0.482 0.000 0.899 150 L HN 0.403 nan 8.230 nan 0.000 0.433 151 Q N -0.320 119.311 119.800 -0.280 0.000 2.119 151 Q HA -0.211 4.129 4.340 -0.000 0.000 0.201 151 Q C 2.339 178.325 176.000 -0.024 0.000 0.972 151 Q CA 1.281 57.005 55.803 -0.132 0.000 0.847 151 Q CB -0.141 28.518 28.738 -0.130 0.000 0.903 151 Q HN 0.389 nan 8.270 nan 0.000 0.433 152 R N 0.816 121.317 120.500 0.001 0.000 2.075 152 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 152 R C 2.022 178.400 176.300 0.130 0.000 1.126 152 R CA 1.091 57.245 56.100 0.090 0.000 0.963 152 R CB -0.142 30.259 30.300 0.169 0.000 0.858 152 R HN 0.231 nan 8.270 nan 0.000 0.435 153 I N 1.052 121.699 120.570 0.128 0.000 2.179 153 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 153 I C 1.719 177.911 176.117 0.125 0.000 1.088 153 I CA 1.442 62.818 61.300 0.126 0.000 1.357 153 I CB -0.330 37.723 38.000 0.088 0.000 1.051 153 I HN 0.241 nan 8.210 nan 0.000 0.409 154 D N 0.859 121.307 120.400 0.079 0.000 2.183 154 D HA -0.075 4.565 4.640 -0.000 0.000 0.203 154 D C 2.244 178.591 176.300 0.078 0.000 0.969 154 D CA 1.264 55.309 54.000 0.076 0.000 0.842 154 D CB 0.099 40.939 40.800 0.066 0.000 0.957 154 D HN 0.322 nan 8.370 nan 0.000 0.484 155 A N 1.120 123.987 122.820 0.079 0.000 1.883 155 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 155 A C 2.094 179.724 177.584 0.076 0.000 1.186 155 A CA 1.588 53.664 52.037 0.065 0.000 0.624 155 A CB -0.942 18.094 19.000 0.061 0.000 0.822 155 A HN 0.347 nan 8.150 nan 0.000 0.444 156 H N 0.498 119.581 119.070 0.021 0.000 2.290 156 H HA -0.131 4.425 4.556 -0.000 0.000 0.298 156 H C 1.611 176.947 175.328 0.013 0.000 1.087 156 H CA 1.909 57.967 56.048 0.018 0.000 1.291 156 H CB -0.272 29.506 29.762 0.026 0.000 1.369 156 H HN 0.405 nan 8.280 nan 0.000 0.492 157 N N 0.170 118.943 118.700 0.121 0.000 2.348 157 N HA -0.110 4.630 4.740 -0.000 0.000 0.185 157 N C 1.780 177.272 175.510 -0.030 0.000 1.019 157 N CA 1.261 54.338 53.050 0.045 0.000 0.880 157 N CB -0.443 38.088 38.487 0.075 0.000 0.965 157 N HN 0.428 nan 8.380 nan 0.000 0.437 158 T N 0.447 114.984 114.554 -0.028 0.000 2.652 158 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 158 T C 1.482 176.148 174.700 -0.056 0.000 1.039 158 T CA 1.049 63.131 62.100 -0.030 0.000 1.153 158 T CB -0.014 68.845 68.868 -0.014 0.000 0.863 158 T HN 0.198 nan 8.240 nan 0.000 0.428 159 R N 1.773 122.215 120.500 -0.096 0.000 4.306 159 R HA 0.144 4.484 4.340 -0.000 0.000 0.266 159 R C -0.772 175.445 176.300 -0.138 0.000 1.624 159 R CA -0.021 56.019 56.100 -0.099 0.000 1.487 159 R CB -0.005 30.242 30.300 -0.088 0.000 1.441 159 R HN 0.231 nan 8.270 nan 0.000 0.750 160 Q N 0.953 120.685 119.800 -0.113 0.000 2.263 160 Q HA 0.320 4.660 4.340 -0.000 0.000 0.262 160 Q C -2.547 173.425 176.000 -0.047 0.000 0.984 160 Q CA -2.131 53.612 55.803 -0.100 0.000 0.813 160 Q CB 2.211 30.870 28.738 -0.132 0.000 1.299 160 Q HN 0.233 nan 8.270 nan 0.000 0.428 161 P HA 0.018 nan 4.420 nan 0.000 0.267 161 P C -1.788 175.506 177.300 -0.010 0.000 1.201 161 P CA -0.699 62.391 63.100 -0.018 0.000 0.775 161 P CB 0.120 31.812 31.700 -0.013 0.000 0.854 162 P HA -0.198 nan 4.420 nan 0.000 0.222 162 P C 1.421 178.723 177.300 0.004 0.000 1.142 162 P CA 1.937 65.036 63.100 -0.002 0.000 0.788 162 P CB -0.269 31.429 31.700 -0.003 0.000 0.767 163 E N -0.276 119.926 120.200 0.004 0.000 2.005 163 E HA -0.158 4.192 4.350 -0.000 0.000 0.198 163 E C 1.788 178.399 176.600 0.018 0.000 1.010 163 E CA 1.911 58.317 56.400 0.009 0.000 0.825 163 E CB -1.856 27.847 29.700 0.006 0.000 0.769 163 E HN 0.388 nan 8.360 nan 0.000 0.456 164 Q N 0.036 119.849 119.800 0.021 0.000 2.834 164 Q HA 0.601 4.941 4.340 -0.000 0.000 0.271 164 Q C 0.144 176.176 176.000 0.054 0.000 1.196 164 Q CA 0.141 55.968 55.803 0.040 0.000 1.063 164 Q CB -0.423 28.340 28.738 0.041 0.000 1.265 164 Q HN 0.862 nan 8.270 nan 0.000 0.526 165 K N 1.285 121.712 120.400 0.046 0.000 2.206 165 K HA 0.773 5.093 4.320 -0.000 0.000 0.264 165 K C -0.264 176.366 176.600 0.050 0.000 0.967 165 K CA -0.675 55.642 56.287 0.050 0.000 0.844 165 K CB 0.791 33.302 32.500 0.017 0.000 1.099 165 K HN 0.723 nan 8.250 nan 0.000 0.441 166 I N 4.244 124.860 120.570 0.077 0.000 2.406 166 I HA 0.132 4.302 4.170 -0.000 0.000 0.293 166 I C 0.656 176.720 176.117 -0.087 0.000 1.101 166 I CA -0.412 60.911 61.300 0.040 0.000 1.334 166 I CB 0.510 38.553 38.000 0.072 0.000 1.421 166 I HN 0.584 nan 8.210 nan 0.000 0.513 167 R N 5.185 125.558 120.500 -0.212 0.000 2.491 167 R HA 0.438 4.778 4.340 -0.000 0.000 0.283 167 R C -0.712 175.073 176.300 -0.860 0.000 1.072 167 R CA -0.355 55.407 56.100 -0.563 0.000 1.048 167 R CB 1.134 30.956 30.300 -0.797 0.000 0.983 167 R HN 0.345 nan 8.270 nan 0.000 0.450 168 V N 2.034 121.539 119.914 -0.683 0.000 2.656 168 V HA 0.343 4.463 4.120 -0.000 0.000 0.307 168 V C -0.167 175.781 176.094 -0.244 0.000 1.051 168 V CA -0.638 61.407 62.300 -0.425 0.000 0.893 168 V CB 2.044 33.767 31.823 -0.167 0.000 0.999 168 V HN 1.000 nan 8.190 nan 0.000 0.426 169 S N 3.212 118.966 115.700 0.090 0.000 2.599 169 S HA 0.935 5.405 4.470 -0.000 0.000 0.294 169 S C -1.130 173.622 174.600 0.254 0.000 1.094 169 S CA -0.758 57.667 58.200 0.374 0.000 0.931 169 S CB 2.207 65.969 63.200 0.936 0.000 1.093 169 S HN 0.483 nan 8.310 nan 0.000 0.488 170 V N 1.022 121.090 119.914 0.257 0.000 2.888 170 V HA 0.604 4.724 4.120 -0.000 0.000 0.309 170 V C -0.878 175.365 176.094 0.248 0.000 1.114 170 V CA -0.605 61.740 62.300 0.075 0.000 0.940 170 V CB 1.893 33.748 31.823 0.054 0.000 1.021 170 V HN 1.041 nan 8.190 nan 0.000 0.426 171 E N 2.492 122.758 120.200 0.109 0.000 2.199 171 E HA 0.637 4.987 4.350 -0.000 0.000 0.265 171 E C -1.844 174.803 176.600 0.078 0.000 0.882 171 E CA -0.507 56.035 56.400 0.236 0.000 0.759 171 E CB 2.195 32.066 29.700 0.285 0.000 1.148 171 E HN 0.460 nan 8.360 nan 0.000 0.412 172 V N 5.372 125.329 119.914 0.071 0.000 2.311 172 V HA 0.165 4.285 4.120 -0.000 0.000 0.275 172 V C 0.667 176.777 176.094 0.026 0.000 1.022 172 V CA -0.356 61.908 62.300 -0.061 0.000 0.830 172 V CB 1.086 32.726 31.823 -0.306 0.000 1.012 172 V HN 0.792 nan 8.190 nan 0.000 0.452 173 E N 2.812 123.030 120.200 0.030 0.000 2.399 173 E HA 0.137 4.487 4.350 -0.000 0.000 0.205 173 E C 0.320 176.941 176.600 0.036 0.000 0.906 173 E CA 0.152 56.583 56.400 0.051 0.000 0.998 173 E CB 0.692 30.428 29.700 0.060 0.000 1.002 173 E HN 0.406 nan 8.360 nan 0.000 0.501 174 K N 1.819 122.233 120.400 0.023 0.000 2.172 174 K HA 0.276 4.596 4.320 -0.000 0.000 0.276 174 K C -2.339 174.280 176.600 0.031 0.000 1.013 174 K CA -2.284 54.016 56.287 0.021 0.000 0.913 174 K CB 0.834 33.341 32.500 0.011 0.000 1.055 174 K HN -0.095 nan 8.250 nan 0.000 0.461 175 P HA 0.030 nan 4.420 nan 0.000 0.238 175 P C -0.378 176.817 177.300 -0.173 0.000 1.714 175 P CA 0.234 63.258 63.100 -0.127 0.000 0.908 175 P CB -0.218 31.328 31.700 -0.257 0.000 1.893 176 R N 0.905 121.412 120.500 0.012 0.000 2.343 176 R HA 0.235 4.575 4.340 -0.000 0.000 0.320 176 R C 1.068 177.335 176.300 -0.056 0.000 0.956 176 R CA -0.636 55.440 56.100 -0.041 0.000 0.836 176 R CB -0.169 30.119 30.300 -0.020 0.000 1.151 176 R HN 0.227 nan 8.270 nan 0.000 0.450 177 E N 1.813 121.829 120.200 -0.307 0.000 2.147 177 E HA -0.314 4.036 4.350 -0.000 0.000 0.199 177 E C 1.999 178.451 176.600 -0.247 0.000 1.005 177 E CA 2.449 58.515 56.400 -0.558 0.000 0.810 177 E CB 0.130 29.607 29.700 -0.372 0.000 0.736 177 E HN 0.879 nan 8.360 nan 0.000 0.460 178 E N 0.967 121.113 120.200 -0.090 0.000 2.160 178 E HA -0.179 4.170 4.350 -0.000 0.000 0.195 178 E C 2.070 178.700 176.600 0.050 0.000 0.991 178 E CA 1.511 57.899 56.400 -0.020 0.000 0.810 178 E CB -0.953 28.732 29.700 -0.024 0.000 0.742 178 E HN 0.404 nan 8.360 nan 0.000 0.466 179 L N -0.987 120.313 121.223 0.128 0.000 2.275 179 L HA 0.020 4.360 4.340 -0.000 0.000 0.215 179 L C 2.246 179.144 176.870 0.046 0.000 1.119 179 L CA 0.514 55.408 54.840 0.090 0.000 0.790 179 L CB -0.221 41.869 42.059 0.052 0.000 0.919 179 L HN 0.240 nan 8.230 nan 0.000 0.443 180 F N 0.806 120.622 119.950 -0.222 0.000 2.451 180 F HA -0.185 4.342 4.527 -0.000 0.000 0.299 180 F C 2.569 178.297 175.800 -0.119 0.000 1.101 180 F CA 0.697 58.538 58.000 -0.264 0.000 1.436 180 F CB -0.944 38.048 39.000 -0.013 0.000 1.074 180 F HN 0.314 nan 8.300 nan 0.000 0.553 181 Q N 0.127 120.001 119.800 0.125 0.000 2.226 181 Q HA -0.147 4.193 4.340 -0.000 0.000 0.204 181 Q C 1.878 177.950 176.000 0.121 0.000 0.975 181 Q CA 1.420 57.296 55.803 0.122 0.000 0.866 181 Q CB -0.828 27.985 28.738 0.124 0.000 0.915 181 Q HN 0.416 nan 8.270 nan 0.000 0.440 182 L N -0.281 120.958 121.223 0.027 0.000 2.191 182 L HA -0.107 4.233 4.340 -0.000 0.000 0.212 182 L C 1.880 178.783 176.870 0.055 0.000 1.103 182 L CA 0.629 55.502 54.840 0.054 0.000 0.769 182 L CB -0.477 41.533 42.059 -0.082 0.000 0.908 182 L HN 0.114 nan 8.230 nan 0.000 0.438 183 F N 0.730 120.673 119.950 -0.013 0.000 2.236 183 F HA -0.171 4.356 4.527 -0.000 0.000 0.302 183 F C 2.322 178.036 175.800 -0.142 0.000 1.073 183 F CA 1.241 59.193 58.000 -0.080 0.000 1.336 183 F CB -1.164 37.776 39.000 -0.099 0.000 1.040 183 F HN 0.049 nan 8.300 nan 0.000 0.507 184 G N -2.755 106.022 108.800 -0.038 0.000 2.985 184 G HA2 0.011 3.971 3.960 -0.000 0.000 0.209 184 G HA3 0.011 3.971 3.960 -0.000 0.000 0.209 184 G C -0.226 174.323 174.900 -0.586 0.000 1.165 184 G CA 0.025 44.914 45.100 -0.352 0.000 0.776 184 G HN 0.263 nan 8.290 nan 0.000 0.541 185 Y N -0.791 119.506 120.300 -0.005 0.000 2.524 185 Y HA 0.586 5.136 4.550 -0.000 0.000 0.344 185 Y C 0.682 176.562 175.900 -0.034 0.000 1.012 185 Y CA -0.455 57.626 58.100 -0.031 0.000 1.068 185 Y CB 2.186 40.618 38.460 -0.047 0.000 1.249 185 Y HN 0.328 nan 8.280 nan 0.000 0.468 186 G N 1.804 110.671 108.800 0.112 0.000 2.785 186 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.686 186 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.686 186 G C -0.381 174.505 174.900 -0.024 0.000 1.155 186 G CA -0.426 44.687 45.100 0.022 0.000 0.760 186 G HN 0.636 nan 8.290 nan 0.000 0.624 187 D N -0.711 119.639 120.400 -0.084 0.000 2.149 187 D HA 0.011 4.651 4.640 -0.000 0.000 0.201 187 D C 1.439 177.712 176.300 -0.046 0.000 0.972 187 D CA 1.684 55.630 54.000 -0.090 0.000 0.835 187 D CB 0.240 40.933 40.800 -0.178 0.000 0.966 187 D HN 0.416 nan 8.370 nan 0.000 0.476 188 V N 1.499 121.403 119.914 -0.017 0.000 2.448 188 V HA 0.316 4.436 4.120 -0.000 0.000 0.295 188 V C -0.099 175.972 176.094 -0.037 0.000 1.025 188 V CA -0.743 61.543 62.300 -0.023 0.000 0.859 188 V CB 2.572 34.449 31.823 0.090 0.000 0.988 188 V HN -0.242 nan 8.190 nan 0.000 0.431 189 V N 5.271 125.115 119.914 -0.116 0.000 2.444 189 V HA 0.511 4.631 4.120 -0.000 0.000 0.294 189 V C -0.811 175.247 176.094 -0.061 0.000 1.022 189 V CA -0.478 61.828 62.300 0.010 0.000 0.850 189 V CB 1.498 33.388 31.823 0.112 0.000 0.992 189 V HN 0.681 nan 8.190 nan 0.000 0.426 190 F N 3.909 124.010 119.950 0.251 0.000 2.385 190 F HA 0.565 5.092 4.527 -0.000 0.000 0.360 190 F C 0.152 176.093 175.800 0.235 0.000 1.122 190 F CA -0.636 57.521 58.000 0.261 0.000 1.090 190 F CB 1.783 40.957 39.000 0.290 0.000 1.150 190 F HN 0.299 nan 8.300 nan 0.000 0.472 191 V N 4.870 125.007 119.914 0.372 0.000 2.384 191 V HA 0.472 4.592 4.120 -0.000 0.000 0.287 191 V C 0.010 176.257 176.094 0.254 0.000 1.020 191 V CA -0.578 61.907 62.300 0.307 0.000 0.850 191 V CB 1.356 33.361 31.823 0.304 0.000 0.987 191 V HN 0.846 nan 8.190 nan 0.000 0.436 192 S N 5.222 121.035 115.700 0.189 0.000 2.576 192 S HA 0.113 4.583 4.470 -0.000 0.000 0.272 192 S C 1.190 175.829 174.600 0.065 0.000 1.352 192 S CA 0.475 58.744 58.200 0.115 0.000 1.021 192 S CB 0.705 63.947 63.200 0.070 0.000 0.887 192 S HN 0.951 nan 8.310 nan 0.000 0.542 193 K N 0.690 121.042 120.400 -0.080 0.000 2.147 193 K HA -0.160 4.160 4.320 -0.000 0.000 0.205 193 K C 0.809 177.253 176.600 -0.259 0.000 1.049 193 K CA 1.737 57.806 56.287 -0.363 0.000 0.936 193 K CB -0.339 31.717 32.500 -0.741 0.000 0.722 193 K HN 0.719 nan 8.250 nan 0.000 0.446 194 D N 0.364 120.696 120.400 -0.112 0.000 2.149 194 D HA -0.112 4.528 4.640 -0.000 0.000 0.201 194 D C 2.005 178.361 176.300 0.093 0.000 0.972 194 D CA 0.876 54.861 54.000 -0.025 0.000 0.835 194 D CB -0.091 40.705 40.800 -0.008 0.000 0.966 194 D HN 0.060 nan 8.370 nan 0.000 0.476 195 V N 1.742 121.727 119.914 0.118 0.000 2.427 195 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 195 V C 2.603 178.877 176.094 0.299 0.000 1.051 195 V CA 1.634 64.051 62.300 0.194 0.000 1.048 195 V CB -0.723 31.186 31.823 0.142 0.000 0.666 195 V HN 0.161 nan 8.190 nan 0.000 0.456 196 A N -0.394 122.607 122.820 0.302 0.000 1.902 196 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 196 A C 2.335 180.194 177.584 0.458 0.000 1.181 196 A CA 1.861 54.191 52.037 0.489 0.000 0.623 196 A CB -0.399 18.923 19.000 0.536 0.000 0.818 196 A HN 0.497 nan 8.150 nan 0.000 0.443 197 K N -1.520 119.053 120.400 0.289 0.000 2.026 197 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 197 K C 2.041 178.742 176.600 0.168 0.000 1.048 197 K CA 1.676 58.093 56.287 0.217 0.000 0.929 197 K CB -0.397 32.166 32.500 0.105 0.000 0.713 197 K HN 0.758 nan 8.250 nan 0.000 0.439 198 H N 0.811 119.942 119.070 0.101 0.000 2.390 198 H HA -0.090 4.466 4.556 -0.000 0.000 0.298 198 H C 1.581 176.944 175.328 0.058 0.000 1.106 198 H CA 1.498 57.594 56.048 0.081 0.000 1.297 198 H CB 0.009 29.840 29.762 0.114 0.000 1.375 198 H HN 0.056 nan 8.280 nan 0.000 0.509 199 L N -0.777 120.596 121.223 0.250 0.000 2.599 199 L HA 0.155 4.495 4.340 -0.000 0.000 0.230 199 L C 1.678 178.357 176.870 -0.319 0.000 1.141 199 L CA 0.516 55.392 54.840 0.059 0.000 0.877 199 L CB 0.273 42.441 42.059 0.182 0.000 1.009 199 L HN 0.661 nan 8.230 nan 0.000 0.447 200 G N -0.568 108.101 108.800 -0.219 0.000 2.176 200 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.232 200 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.232 200 G C 0.121 174.890 174.900 -0.220 0.000 0.986 200 G CA -0.586 44.365 45.100 -0.248 0.000 0.643 200 G HN 0.215 nan 8.290 nan 0.000 0.522 201 F N 1.252 121.300 119.950 0.164 0.000 2.427 201 F HA 0.426 4.953 4.527 -0.000 0.000 0.352 201 F C 1.701 177.642 175.800 0.235 0.000 1.100 201 F CA -0.705 57.397 58.000 0.170 0.000 1.191 201 F CB 1.143 40.254 39.000 0.185 0.000 1.128 201 F HN -0.064 nan 8.300 nan 0.000 0.533 202 Q N 1.302 121.295 119.800 0.322 0.000 2.354 202 Q HA 0.040 4.380 4.340 -0.000 0.000 0.203 202 Q C 0.520 176.605 176.000 0.142 0.000 0.933 202 Q CA 0.438 56.389 55.803 0.247 0.000 0.901 202 Q CB 0.256 29.067 28.738 0.122 0.000 1.007 202 Q HN 0.705 nan 8.270 nan 0.000 0.495 203 S N -2.062 113.541 115.700 -0.163 0.000 2.685 203 S HA 0.698 5.168 4.470 -0.000 0.000 0.282 203 S C 0.554 174.533 174.600 -1.035 0.000 1.159 203 S CA -0.286 57.371 58.200 -0.905 0.000 0.833 203 S CB 1.415 64.306 63.200 -0.514 0.000 1.151 203 S HN 0.011 nan 8.310 nan 0.000 0.485 204 A N 0.686 122.767 122.820 -1.232 0.000 1.873 204 A HA -0.010 4.310 4.320 -0.000 0.000 0.215 204 A C 2.001 179.421 177.584 -0.273 0.000 1.186 204 A CA 1.593 53.351 52.037 -0.466 0.000 0.616 204 A CB -1.224 17.641 19.000 -0.225 0.000 0.823 204 A HN 0.959 nan 8.150 nan 0.000 0.442 205 E N 0.343 120.375 120.200 -0.281 0.000 2.049 205 E HA -0.282 4.068 4.350 -0.000 0.000 0.198 205 E C 1.859 178.331 176.600 -0.213 0.000 1.007 205 E CA 1.893 58.174 56.400 -0.199 0.000 0.809 205 E CB -0.237 29.355 29.700 -0.180 0.000 0.749 205 E HN 0.761 nan 8.360 nan 0.000 0.450 206 E N 0.277 120.345 120.200 -0.219 0.000 2.051 206 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 206 E C 2.153 178.400 176.600 -0.587 0.000 0.991 206 E CA 1.062 57.333 56.400 -0.215 0.000 0.799 206 E CB -0.258 29.439 29.700 -0.006 0.000 0.748 206 E HN 0.382 nan 8.360 nan 0.000 0.449 207 A N 1.311 123.744 122.820 -0.645 0.000 1.948 207 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 207 A C 2.210 179.390 177.584 -0.672 0.000 1.177 207 A CA 1.316 52.746 52.037 -1.012 0.000 0.636 207 A CB -0.669 18.213 19.000 -0.197 0.000 0.815 207 A HN 0.133 nan 8.150 nan 0.000 0.449 208 L N -1.561 119.452 121.223 -0.350 0.000 2.023 208 L HA -0.120 4.220 4.340 -0.000 0.000 0.205 208 L C 2.854 179.617 176.870 -0.178 0.000 1.073 208 L CA 0.928 55.649 54.840 -0.199 0.000 0.745 208 L CB -0.553 41.441 42.059 -0.108 0.000 0.900 208 L HN 0.250 nan 8.230 nan 0.000 0.435 209 R N 0.445 120.827 120.500 -0.197 0.000 2.105 209 R HA -0.111 4.229 4.340 -0.000 0.000 0.239 209 R C 2.210 178.443 176.300 -0.112 0.000 1.135 209 R CA 1.466 57.488 56.100 -0.130 0.000 0.967 209 R CB -1.230 29.001 30.300 -0.115 0.000 0.861 209 R HN 0.442 nan 8.270 nan 0.000 0.442 210 G N 0.469 109.120 108.800 -0.249 0.000 2.394 210 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.214 210 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.214 210 G C 1.473 176.334 174.900 -0.067 0.000 1.176 210 G CA 0.133 45.155 45.100 -0.129 0.000 0.786 210 G HN 0.228 nan 8.290 nan 0.000 0.533 211 L N -0.986 120.105 121.223 -0.220 0.000 2.529 211 L HA 0.236 4.576 4.340 -0.000 0.000 0.223 211 L C 2.280 178.999 176.870 -0.252 0.000 1.113 211 L CA -0.155 54.535 54.840 -0.249 0.000 0.861 211 L CB -0.137 41.649 42.059 -0.454 0.000 1.012 211 L HN 0.196 nan 8.230 nan 0.000 0.461 212 Y N 1.484 121.648 120.300 -0.227 0.000 2.256 212 Y HA -0.211 4.339 4.550 -0.000 0.000 0.288 212 Y C 2.313 178.132 175.900 -0.135 0.000 1.155 212 Y CA 1.380 59.374 58.100 -0.177 0.000 1.203 212 Y CB -0.350 38.032 38.460 -0.130 0.000 0.980 212 Y HN 0.152 nan 8.280 nan 0.000 0.530 213 G N 0.031 108.793 108.800 -0.064 0.000 2.485 213 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.221 213 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.221 213 G C 1.656 176.461 174.900 -0.158 0.000 1.115 213 G CA 1.028 46.080 45.100 -0.080 0.000 0.751 213 G HN 0.441 nan 8.290 nan 0.000 0.567 214 R N -0.075 120.298 120.500 -0.210 0.000 2.297 214 R HA 0.187 4.527 4.340 -0.000 0.000 0.197 214 R C 0.789 176.972 176.300 -0.196 0.000 0.943 214 R CA 0.154 56.164 56.100 -0.150 0.000 1.038 214 R CB 0.071 30.336 30.300 -0.058 0.000 0.957 214 R HN 0.390 nan 8.270 nan 0.000 0.484 215 V N 0.613 120.308 119.914 -0.365 0.000 2.686 215 V HA 0.264 4.384 4.120 -0.000 0.000 0.295 215 V C 0.419 176.325 176.094 -0.313 0.000 1.057 215 V CA -1.364 60.730 62.300 -0.343 0.000 1.012 215 V CB 1.014 32.554 31.823 -0.472 0.000 1.006 215 V HN 0.233 nan 8.190 nan 0.000 0.477 216 R N 2.634 122.996 120.500 -0.231 0.000 2.734 216 R HA 0.194 4.534 4.340 -0.000 0.000 0.266 216 R C 0.252 176.463 176.300 -0.148 0.000 1.044 216 R CA -0.453 55.536 56.100 -0.185 0.000 1.128 216 R CB 0.378 30.582 30.300 -0.159 0.000 1.010 216 R HN 0.887 nan 8.270 nan 0.000 0.461 217 K N 1.309 121.649 120.400 -0.099 0.000 2.466 217 K HA -0.046 4.274 4.320 -0.000 0.000 0.278 217 K C 0.502 177.086 176.600 -0.027 0.000 1.048 217 K CA 1.289 57.546 56.287 -0.050 0.000 1.088 217 K CB -0.263 32.219 32.500 -0.030 0.000 0.884 217 K HN 0.916 nan 8.250 nan 0.000 0.478 218 G N 1.910 110.717 108.800 0.012 0.000 2.195 218 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.224 218 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.224 218 G C 0.130 175.054 174.900 0.040 0.000 0.990 218 G CA -0.020 45.098 45.100 0.031 0.000 0.639 218 G HN 0.949 nan 8.290 nan 0.000 0.514 219 A N -0.417 122.412 122.820 0.014 0.000 2.313 219 A HA 0.766 5.086 4.320 -0.000 0.000 0.261 219 A C 0.289 177.941 177.584 0.113 0.000 1.090 219 A CA 0.341 52.383 52.037 0.008 0.000 0.807 219 A CB 1.137 20.096 19.000 -0.069 0.000 1.055 219 A HN 1.163 nan 8.150 nan 0.000 0.492 220 V N 1.486 121.444 119.914 0.074 0.000 2.409 220 V HA 0.353 4.473 4.120 -0.000 0.000 0.291 220 V C -0.665 175.460 176.094 0.052 0.000 1.020 220 V CA -0.442 61.918 62.300 0.099 0.000 0.848 220 V CB 1.094 32.943 31.823 0.042 0.000 0.990 220 V HN 0.725 nan 8.190 nan 0.000 0.430 221 L N 7.178 128.472 121.223 0.119 0.000 2.265 221 L HA 0.635 4.975 4.340 -0.000 0.000 0.289 221 L C -0.279 176.610 176.870 0.031 0.000 1.033 221 L CA 0.227 55.097 54.840 0.049 0.000 0.814 221 L CB 1.458 43.572 42.059 0.091 0.000 1.203 221 L HN 0.461 nan 8.230 nan 0.000 0.423 222 V N 4.147 124.051 119.914 -0.017 0.000 2.547 222 V HA 0.508 4.628 4.120 -0.000 0.000 0.299 222 V C -0.375 175.845 176.094 0.209 0.000 1.040 222 V CA -0.621 61.731 62.300 0.086 0.000 0.913 222 V CB 1.589 33.432 31.823 0.034 0.000 0.992 222 V HN 0.909 nan 8.190 nan 0.000 0.449 223 C N 4.550 123.997 119.300 0.244 0.000 2.522 223 C HA 0.808 5.268 4.460 -0.000 0.000 0.344 223 C C 0.319 175.443 174.990 0.222 0.000 1.104 223 C CA -0.390 58.785 59.018 0.261 0.000 1.317 223 C CB -0.138 27.745 27.740 0.238 0.000 1.896 223 C HN 1.137 nan 8.230 nan 0.000 0.443 224 A N 4.952 127.834 122.820 0.104 0.000 2.316 224 A HA 0.723 5.043 4.320 -0.000 0.000 0.284 224 A C -0.302 177.325 177.584 0.071 0.000 1.115 224 A CA -0.324 51.608 52.037 -0.176 0.000 0.812 224 A CB 0.532 19.080 19.000 -0.753 0.000 1.064 224 A HN 1.065 nan 8.150 nan 0.000 0.489 225 W N 2.177 123.392 121.300 -0.141 0.000 1.187 225 W HA 0.427 5.087 4.660 -0.000 0.000 0.297 225 W C 0.531 177.024 176.519 -0.044 0.000 0.842 225 W CA 0.106 57.421 57.345 -0.049 0.000 2.286 225 W CB 0.223 29.682 29.460 -0.001 0.000 1.736 225 W HN 1.353 nan 8.180 nan 0.000 0.507 226 A N 1.387 124.193 122.820 -0.023 0.000 5.395 226 A HA -0.417 3.903 4.320 -0.000 0.000 0.332 226 A C 1.316 178.938 177.584 0.064 0.000 1.754 226 A CA 2.467 54.495 52.037 -0.015 0.000 0.716 226 A CB -1.155 17.811 19.000 -0.057 0.000 1.411 226 A HN 0.432 nan 8.150 nan 0.000 0.398 227 E N 1.139 121.383 120.200 0.074 0.000 2.396 227 E HA -0.046 4.304 4.350 -0.000 0.000 0.200 227 E C 0.947 177.613 176.600 0.110 0.000 1.023 227 E CA 1.265 57.712 56.400 0.078 0.000 0.857 227 E CB -0.067 29.671 29.700 0.063 0.000 0.775 227 E HN 0.540 nan 8.360 nan 0.000 0.525 228 E N 0.261 120.575 120.200 0.189 0.000 2.437 228 E HA 0.239 4.589 4.350 -0.000 0.000 0.195 228 E C 0.886 177.613 176.600 0.212 0.000 1.029 228 E CA 0.377 56.893 56.400 0.193 0.000 0.948 228 E CB 0.015 29.840 29.700 0.208 0.000 1.082 228 E HN 0.203 nan 8.360 nan 0.000 0.456 229 G N 1.308 110.193 108.800 0.142 0.000 2.593 229 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.237 229 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.237 229 G C -0.330 174.597 174.900 0.045 0.000 1.312 229 G CA -0.324 44.812 45.100 0.061 0.000 0.896 229 G HN 0.595 nan 8.290 nan 0.000 0.574 230 A N -0.823 121.982 122.820 -0.026 0.000 2.556 230 A HA 0.823 5.142 4.320 -0.000 0.000 0.294 230 A C -1.053 176.588 177.584 0.095 0.000 1.091 230 A CA 0.301 52.355 52.037 0.028 0.000 0.704 230 A CB 2.046 21.009 19.000 -0.061 0.000 1.300 230 A HN 0.983 nan 8.150 nan 0.000 0.406 231 D N -0.983 119.513 120.400 0.159 0.000 2.523 231 D HA 0.814 5.454 4.640 -0.000 0.000 0.236 231 D C -0.516 175.869 176.300 0.142 0.000 1.094 231 D CA 0.418 54.509 54.000 0.152 0.000 0.942 231 D CB 2.122 42.993 40.800 0.119 0.000 1.447 231 D HN 0.971 nan 8.370 nan 0.000 0.479 232 A N 0.494 123.373 122.820 0.099 0.000 2.572 232 A HA 0.739 5.059 4.320 -0.000 0.000 0.295 232 A C -2.086 175.508 177.584 0.016 0.000 1.072 232 A CA -0.549 51.531 52.037 0.072 0.000 0.691 232 A CB 1.354 20.406 19.000 0.087 0.000 1.291 232 A HN 0.411 nan 8.150 nan 0.000 0.404 233 L N 1.197 122.416 121.223 -0.008 0.000 2.438 233 L HA 0.823 5.163 4.340 -0.000 0.000 0.270 233 L C 0.224 177.032 176.870 -0.104 0.000 0.972 233 L CA 0.429 55.200 54.840 -0.116 0.000 0.831 233 L CB 1.806 43.747 42.059 -0.197 0.000 1.273 233 L HN 1.142 nan 8.230 nan 0.000 0.405 234 G N 3.390 112.097 108.800 -0.155 0.000 3.075 234 G HA2 0.565 4.525 3.960 -0.000 0.000 0.253 234 G HA3 0.565 4.525 3.960 -0.000 0.000 0.253 234 G C -2.344 172.458 174.900 -0.164 0.000 1.353 234 G CA -0.987 44.083 45.100 -0.050 0.000 1.051 234 G HN 0.475 nan 8.290 nan 0.000 0.553 235 P HA 0.036 nan 4.420 nan 0.000 0.230 235 P C 0.644 177.914 177.300 -0.050 0.000 1.158 235 P CA 1.081 64.210 63.100 0.047 0.000 0.769 235 P CB 0.156 31.906 31.700 0.084 0.000 0.807 236 D N -1.859 118.493 120.400 -0.080 0.000 2.349 236 D HA 0.096 4.736 4.640 -0.000 0.000 0.215 236 D C 1.515 177.749 176.300 -0.110 0.000 1.016 236 D CA 0.589 54.545 54.000 -0.072 0.000 0.870 236 D CB -0.975 39.798 40.800 -0.045 0.000 0.917 236 D HN 0.164 nan 8.370 nan 0.000 0.524 237 G N -0.672 108.012 108.800 -0.194 0.000 2.179 237 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.260 237 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.260 237 G C 0.519 175.322 174.900 -0.162 0.000 0.977 237 G CA 0.479 45.450 45.100 -0.215 0.000 0.641 237 G HN 0.853 nan 8.290 nan 0.000 0.533 238 K N 0.093 120.417 120.400 -0.126 0.000 2.285 238 K HA 0.783 5.103 4.320 -0.000 0.000 0.286 238 K C 0.205 176.755 176.600 -0.083 0.000 1.072 238 K CA -0.128 56.108 56.287 -0.084 0.000 0.913 238 K CB 1.140 33.610 32.500 -0.051 0.000 1.067 238 K HN 1.303 nan 8.250 nan 0.000 0.479 239 L N 3.722 124.900 121.223 -0.073 0.000 2.385 239 L HA 0.377 4.717 4.340 -0.000 0.000 0.281 239 L C -0.503 176.366 176.870 -0.002 0.000 1.106 239 L CA -0.185 54.624 54.840 -0.053 0.000 0.856 239 L CB 0.126 42.148 42.059 -0.062 0.000 1.186 239 L HN 0.665 nan 8.230 nan 0.000 0.453 240 L N 5.654 126.891 121.223 0.024 0.000 2.307 240 L HA 0.503 4.843 4.340 -0.000 0.000 0.282 240 L C -0.572 176.378 176.870 0.134 0.000 1.051 240 L CA -0.652 54.229 54.840 0.069 0.000 0.804 240 L CB 1.295 43.389 42.059 0.058 0.000 1.197 240 L HN 0.703 nan 8.230 nan 0.000 0.431 241 H N 1.383 120.476 119.070 0.038 0.000 2.851 241 H HA 0.581 5.137 4.556 -0.000 0.000 0.372 241 H C -1.346 174.031 175.328 0.082 0.000 1.158 241 H CA -0.456 55.622 56.048 0.051 0.000 1.159 241 H CB 2.193 31.961 29.762 0.011 0.000 1.757 241 H HN 0.517 nan 8.280 nan 0.000 0.546 242 S N 2.803 118.056 115.700 -0.745 0.000 2.542 242 S HA 0.359 4.829 4.470 -0.000 0.000 0.293 242 S C -1.032 173.103 174.600 -0.776 0.000 1.089 242 S CA -0.900 57.021 58.200 -0.464 0.000 0.961 242 S CB 1.160 64.341 63.200 -0.033 0.000 1.062 242 S HN 0.726 nan 8.310 nan 0.000 0.483 243 D N 1.997 122.239 120.400 -0.263 0.000 2.377 243 D HA 0.593 5.232 4.640 -0.000 0.000 0.245 243 D C 0.429 176.681 176.300 -0.082 0.000 1.196 243 D CA 0.035 53.971 54.000 -0.106 0.000 0.962 243 D CB 1.105 41.832 40.800 -0.122 0.000 1.127 243 D HN 0.717 nan 8.370 nan 0.000 0.471 244 A N 0.158 122.949 122.820 -0.048 0.000 2.257 244 A HA 0.529 4.849 4.320 -0.000 0.000 0.289 244 A C -0.768 176.769 177.584 -0.079 0.000 1.095 244 A CA -0.272 51.798 52.037 0.056 0.000 0.836 244 A CB 0.219 19.254 19.000 0.059 0.000 1.111 244 A HN 0.428 nan 8.150 nan 0.000 0.497 245 F N 1.189 121.151 119.950 0.019 0.000 2.564 245 F HA 0.317 4.844 4.527 -0.000 0.000 0.361 245 F C -2.046 173.759 175.800 0.010 0.000 1.161 245 F CA -2.040 55.970 58.000 0.017 0.000 1.198 245 F CB 1.266 40.274 39.000 0.014 0.000 1.424 245 F HN 0.289 nan 8.300 nan 0.000 0.517 246 P HA 0.193 nan 4.420 nan 0.000 0.271 246 P C -2.458 174.883 177.300 0.068 0.000 1.216 246 P CA -0.957 62.183 63.100 0.067 0.000 0.776 246 P CB 0.542 32.260 31.700 0.030 0.000 0.881 247 P HA 0.271 nan 4.420 nan 0.000 0.276 247 P C -1.944 175.372 177.300 0.026 0.000 1.261 247 P CA -1.607 61.516 63.100 0.038 0.000 0.800 247 P CB -0.533 31.179 31.700 0.020 0.000 1.066 248 P HA -0.030 nan 4.420 nan 0.000 0.219 248 P C 0.346 177.652 177.300 0.010 0.000 1.146 248 P CA 1.385 64.494 63.100 0.016 0.000 0.808 248 P CB 0.295 32.003 31.700 0.014 0.000 0.779 249 R N -0.743 119.761 120.500 0.007 0.000 2.508 249 R HA 0.329 4.669 4.340 -0.000 0.000 0.283 249 R C -1.595 174.704 176.300 -0.002 0.000 1.120 249 R CA -0.579 55.522 56.100 0.002 0.000 0.958 249 R CB 1.359 31.659 30.300 0.000 0.000 1.215 249 R HN -0.330 nan 8.270 nan 0.000 0.427 250 V N 6.262 126.174 119.914 -0.002 0.000 2.425 250 V HA 0.005 4.125 4.120 -0.000 0.000 0.276 250 V C 1.302 177.387 176.094 -0.015 0.000 1.017 250 V CA 0.338 62.633 62.300 -0.009 0.000 1.062 250 V CB 0.909 32.728 31.823 -0.006 0.000 0.997 250 V HN 0.730 nan 8.190 nan 0.000 0.476 251 V N 0.773 120.673 119.914 -0.024 0.000 3.212 251 V HA 0.406 4.526 4.120 -0.000 0.000 0.244 251 V C 0.416 176.487 176.094 -0.038 0.000 1.151 251 V CA 0.561 62.844 62.300 -0.028 0.000 1.119 251 V CB 0.446 32.252 31.823 -0.029 0.000 0.838 251 V HN 0.754 nan 8.190 nan 0.000 0.470 252 D N 0.548 120.915 120.400 -0.055 0.000 2.613 252 D HA 0.346 4.986 4.640 -0.000 0.000 0.230 252 D C 0.536 176.784 176.300 -0.087 0.000 1.365 252 D CA 0.569 54.525 54.000 -0.074 0.000 0.976 252 D CB 1.862 42.600 40.800 -0.103 0.000 1.415 252 D HN 0.266 nan 8.370 nan 0.000 0.589 253 T N 1.016 115.531 114.554 -0.065 0.000 3.069 253 T HA 0.172 4.522 4.350 -0.000 0.000 0.252 253 T C 0.838 175.501 174.700 -0.062 0.000 1.053 253 T CA -0.336 61.729 62.100 -0.059 0.000 0.964 253 T CB -0.066 68.780 68.868 -0.036 0.000 1.005 253 T HN 0.202 nan 8.240 nan 0.000 0.532 254 L N 2.655 123.831 121.223 -0.079 0.000 2.500 254 L HA 0.551 4.891 4.340 -0.000 0.000 0.272 254 L C 1.290 178.111 176.870 -0.081 0.000 1.149 254 L CA 1.329 56.133 54.840 -0.060 0.000 0.897 254 L CB -0.362 41.665 42.059 -0.053 0.000 1.178 254 L HN 0.543 nan 8.230 nan 0.000 0.473 255 G N 3.149 111.962 108.800 0.021 0.000 2.176 255 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.253 255 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.253 255 G C 1.017 175.987 174.900 0.116 0.000 0.979 255 G CA 0.505 45.691 45.100 0.142 0.000 0.641 255 G HN 1.225 nan 8.290 nan 0.000 0.530 256 A N 0.264 123.097 122.820 0.022 0.000 1.940 256 A HA 0.250 4.570 4.320 -0.000 0.000 0.219 256 A C 2.780 180.414 177.584 0.084 0.000 1.176 256 A CA 2.443 54.500 52.037 0.033 0.000 0.631 256 A CB -0.972 18.024 19.000 -0.007 0.000 0.814 256 A HN 1.644 nan 8.150 nan 0.000 0.446 257 G N -0.012 108.829 108.800 0.069 0.000 2.404 257 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.215 257 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.215 257 G C 1.104 176.070 174.900 0.111 0.000 1.174 257 G CA 1.143 46.297 45.100 0.090 0.000 0.780 257 G HN 0.501 nan 8.290 nan 0.000 0.537 258 D N 0.580 121.029 120.400 0.082 0.000 2.117 258 D HA -0.093 4.547 4.640 -0.000 0.000 0.197 258 D C 2.666 178.971 176.300 0.008 0.000 0.987 258 D CA 1.566 55.583 54.000 0.028 0.000 0.829 258 D CB -0.874 39.965 40.800 0.065 0.000 0.961 258 D HN 0.236 nan 8.370 nan 0.000 0.460 259 T N 0.984 115.605 114.554 0.111 0.000 2.684 259 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 259 T C 1.699 176.407 174.700 0.014 0.000 1.036 259 T CA 0.995 63.146 62.100 0.085 0.000 1.148 259 T CB -0.585 68.373 68.868 0.149 0.000 0.863 259 T HN 0.137 nan 8.240 nan 0.000 0.436 260 F N 3.199 123.111 119.950 -0.063 0.000 2.026 260 F HA -0.205 4.322 4.527 -0.000 0.000 0.296 260 F C 2.129 177.865 175.800 -0.107 0.000 1.133 260 F CA 1.506 59.471 58.000 -0.058 0.000 1.188 260 F CB -0.653 38.345 39.000 -0.003 0.000 0.968 260 F HN 0.023 nan 8.300 nan 0.000 0.476 261 N N 0.962 119.524 118.700 -0.231 0.000 2.060 261 N HA -0.255 4.485 4.740 -0.000 0.000 0.195 261 N C 1.948 177.082 175.510 -0.626 0.000 1.028 261 N CA 1.883 54.461 53.050 -0.786 0.000 0.861 261 N CB -1.103 36.845 38.487 -0.899 0.000 1.029 261 N HN 0.499 nan 8.380 nan 0.000 0.428 262 A N 0.385 122.966 122.820 -0.399 0.000 1.898 262 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 262 A C 2.471 179.949 177.584 -0.177 0.000 1.181 262 A CA 1.771 53.630 52.037 -0.296 0.000 0.620 262 A CB -0.669 18.198 19.000 -0.221 0.000 0.819 262 A HN 0.302 nan 8.150 nan 0.000 0.442 263 S N -0.326 115.276 115.700 -0.163 0.000 2.383 263 S HA -0.102 4.368 4.470 -0.000 0.000 0.227 263 S C 1.857 176.528 174.600 0.118 0.000 1.026 263 S CA 1.281 59.482 58.200 0.001 0.000 0.981 263 S CB -0.418 62.624 63.200 -0.262 0.000 0.818 263 S HN 0.332 nan 8.310 nan 0.000 0.472 264 V N 2.279 122.098 119.914 -0.158 0.000 2.295 264 V HA -0.178 3.942 4.120 -0.000 0.000 0.246 264 V C 2.094 178.179 176.094 -0.014 0.000 1.049 264 V CA 1.570 63.824 62.300 -0.077 0.000 1.024 264 V CB -0.673 31.063 31.823 -0.145 0.000 0.648 264 V HN 0.447 nan 8.190 nan 0.000 0.447 265 I N -0.816 119.692 120.570 -0.104 0.000 2.163 265 I HA -0.288 3.882 4.170 -0.000 0.000 0.243 265 I C 2.343 178.168 176.117 -0.486 0.000 1.085 265 I CA 2.037 63.074 61.300 -0.439 0.000 1.347 265 I CB -0.454 37.213 38.000 -0.556 0.000 1.044 265 I HN 0.330 nan 8.210 nan 0.000 0.408 266 F N 1.078 120.832 119.950 -0.325 0.000 2.069 266 F HA -0.299 4.228 4.527 -0.000 0.000 0.298 266 F C 2.850 178.534 175.800 -0.193 0.000 1.113 266 F CA 2.040 59.910 58.000 -0.217 0.000 1.214 266 F CB -0.538 38.432 39.000 -0.050 0.000 0.978 266 F HN -0.044 nan 8.300 nan 0.000 0.474 267 S N 0.291 115.946 115.700 -0.076 0.000 2.356 267 S HA -0.176 4.294 4.470 -0.000 0.000 0.223 267 S C 2.204 176.663 174.600 -0.235 0.000 1.032 267 S CA 1.603 59.657 58.200 -0.243 0.000 1.005 267 S CB -0.609 62.588 63.200 -0.005 0.000 0.867 267 S HN 0.436 nan 8.310 nan 0.000 0.449 268 L N 1.446 122.590 121.223 -0.132 0.000 2.012 268 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 268 L C 2.854 179.720 176.870 -0.007 0.000 1.073 268 L CA 1.712 56.544 54.840 -0.013 0.000 0.748 268 L CB -0.796 41.360 42.059 0.162 0.000 0.891 268 L HN 0.508 nan 8.230 nan 0.000 0.431 269 S N -1.251 114.331 115.700 -0.197 0.000 2.419 269 S HA -0.224 4.246 4.470 -0.000 0.000 0.233 269 S C 1.790 176.302 174.600 -0.146 0.000 1.016 269 S CA 0.841 59.001 58.200 -0.066 0.000 0.974 269 S CB -0.334 62.734 63.200 -0.220 0.000 0.786 269 S HN 0.433 nan 8.310 nan 0.000 0.492 270 Q N 0.748 120.340 119.800 -0.348 0.000 2.482 270 Q HA 0.152 4.492 4.340 -0.000 0.000 0.209 270 Q C 1.324 177.207 176.000 -0.195 0.000 0.961 270 Q CA 0.700 56.288 55.803 -0.359 0.000 0.945 270 Q CB 0.040 28.409 28.738 -0.615 0.000 1.012 270 Q HN 0.889 nan 8.270 nan 0.000 0.515 271 G N 1.101 109.830 108.800 -0.118 0.000 2.144 271 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.218 271 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.218 271 G C 0.210 175.075 174.900 -0.058 0.000 0.988 271 G CA -0.272 44.794 45.100 -0.056 0.000 0.659 271 G HN 0.110 nan 8.290 nan 0.000 0.522 272 R N 0.553 121.001 120.500 -0.087 0.000 2.656 272 R HA 0.634 4.974 4.340 -0.000 0.000 0.272 272 R C 1.036 177.326 176.300 -0.017 0.000 1.198 272 R CA 0.375 56.433 56.100 -0.069 0.000 1.187 272 R CB 0.285 30.517 30.300 -0.114 0.000 1.178 272 R HN 0.685 nan 8.270 nan 0.000 0.606 273 S N -1.391 114.307 115.700 -0.003 0.000 2.687 273 S HA 0.172 4.642 4.470 -0.000 0.000 0.283 273 S C 1.418 176.042 174.600 0.039 0.000 1.170 273 S CA -0.958 57.255 58.200 0.021 0.000 1.008 273 S CB 1.357 64.569 63.200 0.019 0.000 1.026 273 S HN 0.265 nan 8.310 nan 0.000 0.541 274 V N 1.248 121.192 119.914 0.049 0.000 2.332 274 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 274 V C 2.944 179.083 176.094 0.075 0.000 1.055 274 V CA 2.428 64.767 62.300 0.064 0.000 1.038 274 V CB -1.282 30.576 31.823 0.058 0.000 0.651 274 V HN 0.982 nan 8.190 nan 0.000 0.450 275 Q N 0.621 120.460 119.800 0.065 0.000 2.050 275 Q HA -0.233 4.107 4.340 -0.000 0.000 0.202 275 Q C 2.086 178.139 176.000 0.089 0.000 0.980 275 Q CA 2.203 58.052 55.803 0.076 0.000 0.840 275 Q CB -0.338 28.437 28.738 0.062 0.000 0.898 275 Q HN 0.719 nan 8.270 nan 0.000 0.424 276 E N -0.497 119.745 120.200 0.071 0.000 2.077 276 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 276 E C 1.889 178.556 176.600 0.112 0.000 0.989 276 E CA 0.970 57.414 56.400 0.074 0.000 0.800 276 E CB -0.251 29.465 29.700 0.026 0.000 0.746 276 E HN 0.501 nan 8.360 nan 0.000 0.452 277 A N 1.171 124.050 122.820 0.097 0.000 1.902 277 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 277 A C 2.179 179.861 177.584 0.162 0.000 1.181 277 A CA 0.966 53.081 52.037 0.129 0.000 0.623 277 A CB -0.643 18.409 19.000 0.085 0.000 0.818 277 A HN 0.150 nan 8.150 nan 0.000 0.443 278 L N -0.916 120.403 121.223 0.160 0.000 1.989 278 L HA -0.249 4.091 4.340 -0.000 0.000 0.211 278 L C 2.887 179.902 176.870 0.242 0.000 1.071 278 L CA 2.149 57.124 54.840 0.225 0.000 0.749 278 L CB -0.499 41.676 42.059 0.194 0.000 0.890 278 L HN 0.562 nan 8.230 nan 0.000 0.431 279 R N -0.353 120.266 120.500 0.198 0.000 2.083 279 R HA -0.269 4.071 4.340 -0.000 0.000 0.237 279 R C 2.416 178.803 176.300 0.146 0.000 1.137 279 R CA 2.075 58.296 56.100 0.202 0.000 0.951 279 R CB -0.577 29.833 30.300 0.185 0.000 0.851 279 R HN 0.200 nan 8.270 nan 0.000 0.434 280 F N 1.100 121.055 119.950 0.008 0.000 2.126 280 F HA -0.043 4.484 4.527 -0.000 0.000 0.299 280 F C 2.050 177.838 175.800 -0.020 0.000 1.096 280 F CA 1.908 59.888 58.000 -0.033 0.000 1.255 280 F CB -0.883 38.115 39.000 -0.003 0.000 0.997 280 F HN 0.167 nan 8.300 nan 0.000 0.479 281 G N -0.539 108.255 108.800 -0.011 0.000 2.459 281 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.217 281 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.217 281 G C 1.804 176.814 174.900 0.183 0.000 1.183 281 G CA 1.180 46.229 45.100 -0.085 0.000 0.776 281 G HN 0.510 nan 8.290 nan 0.000 0.552 282 C N 0.116 119.593 119.300 0.295 0.000 2.432 282 C HA -0.061 4.399 4.460 -0.000 0.000 0.277 282 C C 2.943 177.970 174.990 0.061 0.000 1.249 282 C CA 1.080 60.260 59.018 0.271 0.000 1.725 282 C CB -1.120 26.844 27.740 0.372 0.000 2.028 282 C HN 0.535 nan 8.230 nan 0.000 0.477 283 Q N 0.151 119.789 119.800 -0.271 0.000 2.112 283 Q HA -0.191 4.149 4.340 -0.000 0.000 0.206 283 Q C 2.316 178.123 176.000 -0.323 0.000 0.987 283 Q CA 1.851 57.320 55.803 -0.557 0.000 0.858 283 Q CB -0.234 28.080 28.738 -0.706 0.000 0.905 283 Q HN 0.630 nan 8.270 nan 0.000 0.420 284 V N 0.431 120.117 119.914 -0.381 0.000 2.346 284 V HA -0.194 3.926 4.120 -0.000 0.000 0.244 284 V C 2.227 178.237 176.094 -0.140 0.000 1.037 284 V CA 1.551 63.650 62.300 -0.335 0.000 1.029 284 V CB -0.974 30.516 31.823 -0.555 0.000 0.663 284 V HN 0.380 nan 8.190 nan 0.000 0.454 285 A N 0.858 123.649 122.820 -0.049 0.000 1.908 285 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 285 A C 2.410 180.002 177.584 0.013 0.000 1.181 285 A CA 2.159 54.216 52.037 0.033 0.000 0.627 285 A CB -1.302 17.773 19.000 0.126 0.000 0.818 285 A HN 0.529 nan 8.150 nan 0.000 0.445 286 G N -0.587 108.231 108.800 0.030 0.000 2.421 286 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.216 286 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.216 286 G C 1.659 176.567 174.900 0.014 0.000 1.171 286 G CA 1.221 46.352 45.100 0.052 0.000 0.775 286 G HN 0.576 nan 8.290 nan 0.000 0.543 287 K N 0.594 120.983 120.400 -0.018 0.000 2.147 287 K HA -0.133 4.187 4.320 -0.000 0.000 0.205 287 K C 2.423 178.999 176.600 -0.040 0.000 1.049 287 K CA 1.590 57.859 56.287 -0.030 0.000 0.936 287 K CB -0.076 32.391 32.500 -0.055 0.000 0.722 287 K HN 0.286 nan 8.250 nan 0.000 0.446 288 K N 0.438 120.808 120.400 -0.050 0.000 2.148 288 K HA -0.093 4.227 4.320 -0.000 0.000 0.204 288 K C 1.625 178.168 176.600 -0.095 0.000 1.050 288 K CA 1.667 57.907 56.287 -0.080 0.000 0.942 288 K CB -0.439 32.017 32.500 -0.074 0.000 0.724 288 K HN 0.163 nan 8.250 nan 0.000 0.446 289 C N 0.244 119.510 119.300 -0.057 0.000 2.456 289 C HA 0.157 4.617 4.460 -0.000 0.000 0.279 289 C C 2.203 177.167 174.990 -0.044 0.000 1.427 289 C CA 0.698 59.685 59.018 -0.051 0.000 1.778 289 C CB -1.151 26.575 27.740 -0.023 0.000 1.842 289 C HN 0.724 nan 8.230 nan 0.000 0.531 290 G N -0.635 108.144 108.800 -0.036 0.000 3.284 290 G HA2 0.420 4.380 3.960 -0.000 0.000 0.236 290 G HA3 0.420 4.380 3.960 -0.000 0.000 0.236 290 G C 0.123 174.999 174.900 -0.039 0.000 1.158 290 G CA 0.139 45.222 45.100 -0.027 0.000 0.774 290 G HN 0.442 nan 8.290 nan 0.000 0.545 291 L N -0.185 121.000 121.223 -0.064 0.000 2.408 291 L HA 0.386 4.726 4.340 -0.000 0.000 0.268 291 L C -0.600 176.209 176.870 -0.103 0.000 0.986 291 L CA -1.102 53.695 54.840 -0.072 0.000 0.820 291 L CB 2.607 44.622 42.059 -0.072 0.000 1.303 291 L HN -0.140 nan 8.230 nan 0.000 0.411 292 Q N 2.031 121.782 119.800 -0.080 0.000 2.307 292 Q HA 0.524 4.864 4.340 -0.000 0.000 0.261 292 Q C 0.405 176.339 176.000 -0.111 0.000 1.051 292 Q CA 1.357 57.108 55.803 -0.086 0.000 0.911 292 Q CB 0.696 29.404 28.738 -0.049 0.000 1.227 292 Q HN 0.773 nan 8.270 nan 0.000 0.418 293 G N 2.468 111.150 108.800 -0.196 0.000 2.527 293 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.227 293 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.227 293 G C -0.123 174.522 174.900 -0.425 0.000 1.291 293 G CA -0.071 44.876 45.100 -0.254 0.000 0.904 293 G HN 0.574 nan 8.290 nan 0.000 0.577 294 F N 0.752 120.685 119.950 -0.029 0.000 2.712 294 F HA 0.202 4.729 4.527 -0.000 0.000 0.297 294 F C 2.322 178.095 175.800 -0.045 0.000 1.114 294 F CA 0.680 58.654 58.000 -0.043 0.000 1.305 294 F CB 0.117 39.085 39.000 -0.053 0.000 1.086 294 F HN 0.379 nan 8.300 nan 0.000 0.599 295 D N 0.857 121.332 120.400 0.125 0.000 2.495 295 D HA -0.251 4.389 4.640 -0.000 0.000 0.201 295 D C 2.227 178.547 176.300 0.033 0.000 1.041 295 D CA 1.925 55.962 54.000 0.062 0.000 0.890 295 D CB -1.115 39.705 40.800 0.034 0.000 1.089 295 D HN 0.311 nan 8.370 nan 0.000 0.471 296 G N 0.693 109.500 108.800 0.012 0.000 3.234 296 G HA2 0.122 4.082 3.960 -0.000 0.000 0.221 296 G HA3 0.122 4.082 3.960 -0.000 0.000 0.221 296 G C 1.565 176.461 174.900 -0.006 0.000 1.229 296 G CA 0.183 45.283 45.100 0.000 0.000 0.909 296 G HN 0.494 nan 8.290 nan 0.000 0.510 297 I N -1.536 119.034 120.570 0.000 0.000 2.493 297 I HA 0.104 4.274 4.170 -0.000 0.000 0.254 297 I C 0.579 176.676 176.117 -0.033 0.000 1.160 297 I CA 0.587 61.875 61.300 -0.020 0.000 1.445 297 I CB -0.265 37.727 38.000 -0.012 0.000 1.086 297 I HN 0.041 nan 8.210 nan 0.000 0.433 298 V N 0.000 119.901 119.914 -0.022 0.000 2.409 298 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 298 V CA 0.000 62.290 62.300 -0.016 0.000 1.235 298 V CB 0.000 31.811 31.823 -0.020 0.000 1.184 298 V HN 0.000 nan 8.190 nan 0.000 0.556