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 3ikh_1_A DATA FIRST_RESID -2 DATA SEQUENCE SLXXRVYVTG NITVDETWSI PDIPKKGASI HGVKVSQDIG GKGANQAIIL DATA SEQUENCE SRCGIETRLI AATGNDSNGA WIRQQIKNEP LXLLPDGHFN QHSDTSIILN DATA SEQUENCE SADGDNAIIT TTAAADTFSL DEXIPHXADA VAGDILLQQG NFSLDKTRAL DATA SEQUENCE FQYARSRGXT TVFNPSPVNP DFCHLWPLID IAVVNESEAE LLQPYGVKTL DATA SEQUENCE VITQGAAGAW LVQEGQRQFC PAVPAEALDT TGAGDTFLAV XLASALLRGV DATA SEQUENCE APDALALAHA SRAAAITVSR RGTLSAFPGS RELAALLT 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.618 174.600 0.029 0.000 1.055 -2 S CA 0.000 58.211 58.200 0.018 0.000 1.107 -2 S CB 0.000 63.211 63.200 0.018 0.000 0.593 3 V N 2.065 121.957 119.914 -0.036 0.000 2.495 3 V HA 0.481 4.601 4.120 -0.000 0.000 0.298 3 V C -1.323 174.723 176.094 -0.081 0.000 1.031 3 V CA -0.681 61.641 62.300 0.037 0.000 0.871 3 V CB 1.445 33.288 31.823 0.033 0.000 0.988 3 V HN 0.536 nan 8.190 nan 0.000 0.432 4 Y N 3.191 123.538 120.300 0.078 0.000 2.334 4 Y HA 0.587 5.137 4.550 -0.000 0.000 0.336 4 Y C 0.025 175.979 175.900 0.089 0.000 0.960 4 Y CA -0.842 57.309 58.100 0.084 0.000 1.164 4 Y CB 1.938 40.454 38.460 0.094 0.000 1.155 4 Y HN 0.360 nan 8.280 nan 0.000 0.478 5 V N 3.318 123.342 119.914 0.184 0.000 2.334 5 V HA 0.330 4.449 4.120 -0.000 0.000 0.281 5 V C -0.169 176.034 176.094 0.181 0.000 1.016 5 V CA -0.899 61.495 62.300 0.156 0.000 0.832 5 V CB 1.239 33.122 31.823 0.099 0.000 0.999 5 V HN 0.829 nan 8.190 nan 0.000 0.439 6 T N 1.759 116.432 114.554 0.199 0.000 2.781 6 T HA 0.805 5.155 4.350 -0.000 0.000 0.305 6 T C 0.343 175.244 174.700 0.334 0.000 1.001 6 T CA 0.076 62.354 62.100 0.296 0.000 0.950 6 T CB 1.316 70.329 68.868 0.242 0.000 0.955 6 T HN 0.935 nan 8.240 nan 0.000 0.471 7 G N 3.216 112.166 108.800 0.251 0.000 2.726 7 G HA2 0.558 4.517 3.960 -0.000 0.000 0.198 7 G HA3 0.558 4.517 3.960 -0.000 0.000 0.198 7 G C -1.307 173.559 174.900 -0.056 0.000 1.195 7 G CA -0.883 44.154 45.100 -0.105 0.000 0.951 7 G HN 0.935 nan 8.290 nan 0.000 0.532 8 N N -1.599 117.027 118.700 -0.123 0.000 2.531 8 N HA 0.763 5.503 4.740 -0.000 0.000 0.290 8 N C -1.199 174.296 175.510 -0.024 0.000 1.257 8 N CA -0.893 52.113 53.050 -0.073 0.000 0.863 8 N CB 2.977 41.401 38.487 -0.104 0.000 1.320 8 N HN 0.610 nan 8.380 nan 0.000 0.538 9 I N 0.181 120.738 120.570 -0.022 0.000 2.722 9 I HA 0.378 4.548 4.170 -0.000 0.000 0.292 9 I C -1.197 174.944 176.117 0.040 0.000 1.267 9 I CA -0.146 61.167 61.300 0.022 0.000 1.036 9 I CB 2.106 40.121 38.000 0.025 0.000 1.281 9 I HN 1.001 nan 8.210 nan 0.000 0.423 10 T N 3.431 118.042 114.554 0.094 0.000 2.716 10 T HA 0.720 5.070 4.350 -0.000 0.000 0.286 10 T C -1.346 173.472 174.700 0.196 0.000 1.052 10 T CA -0.703 61.476 62.100 0.132 0.000 1.024 10 T CB 1.780 70.706 68.868 0.096 0.000 1.349 10 T HN 0.277 nan 8.240 nan 0.000 0.525 11 V N 1.991 122.018 119.914 0.188 0.000 2.407 11 V HA 0.442 4.562 4.120 -0.000 0.000 0.291 11 V C -1.188 174.960 176.094 0.089 0.000 1.018 11 V CA -0.784 61.612 62.300 0.161 0.000 0.842 11 V CB 1.499 33.373 31.823 0.086 0.000 0.996 11 V HN 0.908 nan 8.190 nan 0.000 0.426 12 D N 4.181 124.628 120.400 0.079 0.000 2.317 12 D HA 0.359 4.999 4.640 -0.000 0.000 0.234 12 D C -0.041 176.279 176.300 0.033 0.000 1.112 12 D CA -0.148 53.890 54.000 0.063 0.000 0.840 12 D CB 1.583 42.424 40.800 0.069 0.000 1.078 12 D HN 0.552 nan 8.370 nan 0.000 0.486 13 E N 0.912 121.156 120.200 0.073 0.000 2.134 13 E HA 0.271 4.621 4.350 -0.000 0.000 0.278 13 E C -0.448 176.276 176.600 0.207 0.000 0.959 13 E CA -0.486 55.981 56.400 0.111 0.000 0.783 13 E CB 1.316 31.180 29.700 0.273 0.000 1.095 13 E HN 0.151 nan 8.360 nan 0.000 0.399 14 T N 3.415 118.018 114.554 0.082 0.000 2.738 14 T HA 0.224 4.574 4.350 -0.000 0.000 0.298 14 T C -0.963 173.784 174.700 0.079 0.000 0.962 14 T CA -0.503 61.657 62.100 0.100 0.000 0.972 14 T CB 0.113 68.991 68.868 0.017 0.000 0.928 14 T HN 0.266 nan 8.240 nan 0.000 0.474 15 W N 2.115 123.397 121.300 -0.031 0.000 2.529 15 W HA 0.551 5.211 4.660 -0.000 0.000 0.321 15 W C 0.433 176.942 176.519 -0.017 0.000 1.047 15 W CA -0.761 56.568 57.345 -0.026 0.000 1.216 15 W CB 1.410 30.856 29.460 -0.024 0.000 1.357 15 W HN 0.451 nan 8.180 nan 0.000 0.489 16 S N 5.370 121.164 115.700 0.158 0.000 2.429 16 S HA 0.788 5.258 4.470 -0.000 0.000 0.302 16 S C -0.615 174.062 174.600 0.129 0.000 1.115 16 S CA -0.540 57.722 58.200 0.103 0.000 1.095 16 S CB -0.358 62.862 63.200 0.033 0.000 0.987 16 S HN 0.398 nan 8.310 nan 0.000 0.474 17 I N 2.143 122.779 120.570 0.110 0.000 2.969 17 I HA 0.562 4.732 4.170 -0.000 0.000 0.307 17 I C -2.582 173.573 176.117 0.062 0.000 1.149 17 I CA -2.889 58.470 61.300 0.099 0.000 1.008 17 I CB 1.766 39.827 38.000 0.102 0.000 1.232 17 I HN 0.265 nan 8.210 nan 0.000 0.435 18 P HA -0.036 nan 4.420 nan 0.000 0.215 18 P C -0.517 176.800 177.300 0.028 0.000 1.153 18 P CA 1.420 64.543 63.100 0.037 0.000 0.853 18 P CB 0.108 31.829 31.700 0.035 0.000 0.788 19 D N -3.530 116.885 120.400 0.025 0.000 2.683 19 D HA 0.185 4.825 4.640 -0.000 0.000 0.246 19 D C -1.127 175.178 176.300 0.009 0.000 1.238 19 D CA -0.656 53.353 54.000 0.016 0.000 0.759 19 D CB 0.587 41.393 40.800 0.010 0.000 1.349 19 D HN -0.270 nan 8.370 nan 0.000 0.426 20 I N 2.862 123.433 120.570 0.002 0.000 2.662 20 I HA 0.178 4.348 4.170 -0.000 0.000 0.285 20 I C -1.510 174.598 176.117 -0.016 0.000 1.161 20 I CA -0.990 60.303 61.300 -0.010 0.000 1.415 20 I CB 0.328 38.319 38.000 -0.014 0.000 1.385 20 I HN 0.217 nan 8.210 nan 0.000 0.552 21 P HA 0.132 nan 4.420 nan 0.000 0.271 21 P C -0.800 176.482 177.300 -0.030 0.000 1.216 21 P CA -0.276 62.806 63.100 -0.029 0.000 0.776 21 P CB 0.828 32.504 31.700 -0.040 0.000 0.881 22 K N 1.812 122.197 120.400 -0.026 0.000 2.102 22 K HA 0.219 4.539 4.320 -0.000 0.000 0.244 22 K C 0.536 177.119 176.600 -0.028 0.000 1.021 22 K CA -0.690 55.583 56.287 -0.024 0.000 0.913 22 K CB 0.594 33.083 32.500 -0.019 0.000 1.062 22 K HN 0.333 nan 8.250 nan 0.000 0.485 23 K N 0.404 120.788 120.400 -0.025 0.000 2.484 23 K HA -0.026 4.294 4.320 -0.000 0.000 0.280 23 K C 0.871 177.456 176.600 -0.025 0.000 1.013 23 K CA 0.917 57.188 56.287 -0.026 0.000 1.029 23 K CB 0.251 32.738 32.500 -0.022 0.000 0.902 23 K HN 0.908 nan 8.250 nan 0.000 0.481 24 G N 0.996 109.779 108.800 -0.028 0.000 2.225 24 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.254 24 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.254 24 G C 0.199 175.081 174.900 -0.030 0.000 0.988 24 G CA 0.081 45.165 45.100 -0.026 0.000 0.625 24 G HN 0.845 nan 8.290 nan 0.000 0.527 25 A N -0.100 122.699 122.820 -0.034 0.000 2.286 25 A HA 0.868 5.188 4.320 -0.000 0.000 0.286 25 A C 0.563 178.117 177.584 -0.051 0.000 1.097 25 A CA 0.766 52.779 52.037 -0.040 0.000 0.821 25 A CB 0.983 19.961 19.000 -0.037 0.000 1.076 25 A HN 1.936 nan 8.150 nan 0.000 0.490 26 S N 0.362 116.023 115.700 -0.065 0.000 2.677 26 S HA 0.674 5.144 4.470 -0.000 0.000 0.283 26 S C -0.513 174.009 174.600 -0.130 0.000 1.159 26 S CA -0.433 57.714 58.200 -0.087 0.000 1.001 26 S CB 0.369 63.518 63.200 -0.085 0.000 1.032 26 S HN 1.326 nan 8.310 nan 0.000 0.487 27 I N -1.038 119.454 120.570 -0.130 0.000 3.322 27 I HA 0.685 4.855 4.170 -0.000 0.000 0.313 27 I C -1.043 174.977 176.117 -0.161 0.000 1.129 27 I CA -1.221 59.985 61.300 -0.157 0.000 0.963 27 I CB 1.597 39.567 38.000 -0.050 0.000 1.273 27 I HN 0.552 nan 8.210 nan 0.000 0.473 28 H N 0.547 119.643 119.070 0.044 0.000 2.463 28 H HA 0.794 5.350 4.556 -0.000 0.000 0.332 28 H C -0.176 175.204 175.328 0.088 0.000 1.127 28 H CA -0.496 55.589 56.048 0.062 0.000 1.238 28 H CB 1.896 31.682 29.762 0.040 0.000 1.478 28 H HN 0.969 nan 8.280 nan 0.000 0.499 29 G N 0.283 109.251 108.800 0.280 0.000 2.725 29 G HA2 0.487 4.447 3.960 -0.000 0.000 0.288 29 G HA3 0.487 4.447 3.960 -0.000 0.000 0.288 29 G C -1.475 173.519 174.900 0.157 0.000 1.399 29 G CA -0.516 44.736 45.100 0.254 0.000 0.859 29 G HN 0.441 nan 8.290 nan 0.000 0.479 30 V N 0.541 120.497 119.914 0.071 0.000 2.444 30 V HA 0.433 4.552 4.120 -0.000 0.000 0.294 30 V C 0.010 175.872 176.094 -0.387 0.000 1.022 30 V CA -0.888 61.333 62.300 -0.132 0.000 0.850 30 V CB 1.680 33.449 31.823 -0.090 0.000 0.992 30 V HN 0.724 nan 8.190 nan 0.000 0.426 31 K N 3.816 123.759 120.400 -0.760 0.000 2.183 31 K HA 0.277 4.597 4.320 -0.000 0.000 0.272 31 K C 0.812 177.067 176.600 -0.576 0.000 1.113 31 K CA -0.096 55.481 56.287 -1.183 0.000 0.949 31 K CB 1.108 32.788 32.500 -1.367 0.000 1.365 31 K HN 0.613 nan 8.250 nan 0.000 0.420 32 V N 2.458 122.135 119.914 -0.395 0.000 2.488 32 V HA -0.038 4.082 4.120 -0.000 0.000 0.246 32 V C 0.186 176.160 176.094 -0.199 0.000 1.046 32 V CA 1.948 64.110 62.300 -0.229 0.000 1.053 32 V CB 0.088 31.830 31.823 -0.135 0.000 0.679 32 V HN 0.806 nan 8.190 nan 0.000 0.458 33 S N -0.909 114.664 115.700 -0.211 0.000 2.588 33 S HA 0.633 5.103 4.470 -0.000 0.000 0.269 33 S C -1.300 173.190 174.600 -0.183 0.000 1.157 33 S CA -0.891 57.212 58.200 -0.162 0.000 0.824 33 S CB 1.998 65.145 63.200 -0.089 0.000 1.126 33 S HN 0.489 nan 8.310 nan 0.000 0.464 34 Q N 0.391 120.074 119.800 -0.195 0.000 2.359 34 Q HA 0.591 4.931 4.340 -0.000 0.000 0.274 34 Q C -1.846 174.104 176.000 -0.082 0.000 1.074 34 Q CA -0.787 54.847 55.803 -0.281 0.000 0.810 34 Q CB 2.239 30.546 28.738 -0.719 0.000 1.342 34 Q HN 0.760 nan 8.270 nan 0.000 0.427 35 D N 1.921 122.347 120.400 0.043 0.000 2.756 35 D HA 0.391 5.031 4.640 -0.000 0.000 0.226 35 D C -0.402 176.090 176.300 0.319 0.000 1.186 35 D CA -0.573 53.571 54.000 0.240 0.000 0.845 35 D CB 2.008 42.858 40.800 0.083 0.000 1.610 35 D HN 0.395 nan 8.370 nan 0.000 0.465 36 I N 1.247 122.034 120.570 0.361 0.000 2.556 36 I HA 0.323 4.493 4.170 -0.000 0.000 0.284 36 I C 1.111 177.335 176.117 0.178 0.000 1.114 36 I CA 0.517 61.984 61.300 0.279 0.000 1.418 36 I CB 0.817 38.905 38.000 0.147 0.000 1.394 36 I HN 0.435 nan 8.210 nan 0.000 0.552 37 G N 3.275 112.174 108.800 0.166 0.000 3.222 37 G HA2 0.762 4.722 3.960 -0.000 0.000 0.263 37 G HA3 0.762 4.722 3.960 -0.000 0.000 0.263 37 G C -0.512 174.460 174.900 0.120 0.000 1.312 37 G CA -0.492 44.693 45.100 0.142 0.000 0.934 37 G HN 0.983 nan 8.290 nan 0.000 0.577 38 G N -1.033 107.827 108.800 0.099 0.000 3.067 38 G HA2 -0.081 3.878 3.960 -0.000 0.000 0.686 38 G HA3 -0.081 3.878 3.960 -0.000 0.000 0.686 38 G C 0.415 175.351 174.900 0.060 0.000 1.119 38 G CA 0.283 45.420 45.100 0.061 0.000 0.790 38 G HN 0.701 nan 8.290 nan 0.000 0.605 39 K N 1.124 121.543 120.400 0.032 0.000 2.103 39 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 39 K C 2.806 179.415 176.600 0.016 0.000 1.048 39 K CA 1.754 58.056 56.287 0.025 0.000 0.930 39 K CB -0.126 32.379 32.500 0.008 0.000 0.716 39 K HN 0.724 nan 8.250 nan 0.000 0.444 40 G N 1.361 110.161 108.800 0.000 0.000 2.433 40 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.216 40 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.216 40 G C 1.661 176.580 174.900 0.032 0.000 1.186 40 G CA 1.041 46.148 45.100 0.010 0.000 0.779 40 G HN 0.364 nan 8.290 nan 0.000 0.543 41 A N 1.214 124.060 122.820 0.043 0.000 1.877 41 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 41 A C 2.311 179.940 177.584 0.076 0.000 1.186 41 A CA 1.991 54.064 52.037 0.061 0.000 0.620 41 A CB -0.511 18.535 19.000 0.075 0.000 0.822 41 A HN 0.351 nan 8.150 nan 0.000 0.443 42 N N 0.096 118.852 118.700 0.094 0.000 2.069 42 N HA -0.189 4.551 4.740 -0.000 0.000 0.191 42 N C 1.915 177.381 175.510 -0.075 0.000 1.031 42 N CA 1.833 54.930 53.050 0.078 0.000 0.852 42 N CB -0.580 37.957 38.487 0.084 0.000 1.018 42 N HN 0.685 nan 8.380 nan 0.000 0.423 43 Q N 0.249 120.020 119.800 -0.049 0.000 2.084 43 Q HA 0.029 4.369 4.340 -0.000 0.000 0.202 43 Q C 2.123 178.103 176.000 -0.033 0.000 0.978 43 Q CA 1.505 57.274 55.803 -0.057 0.000 0.844 43 Q CB -0.170 28.561 28.738 -0.012 0.000 0.898 43 Q HN 0.410 nan 8.270 nan 0.000 0.426 44 A N 0.932 123.751 122.820 -0.001 0.000 1.902 44 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 44 A C 2.047 179.629 177.584 -0.003 0.000 1.181 44 A CA 1.117 53.157 52.037 0.005 0.000 0.623 44 A CB -0.609 18.403 19.000 0.021 0.000 0.818 44 A HN 0.293 nan 8.150 nan 0.000 0.443 45 I N -0.382 120.196 120.570 0.012 0.000 2.179 45 I HA -0.251 3.918 4.170 -0.000 0.000 0.242 45 I C 2.274 178.396 176.117 0.007 0.000 1.088 45 I CA 1.353 62.670 61.300 0.030 0.000 1.357 45 I CB -0.307 37.750 38.000 0.095 0.000 1.051 45 I HN 0.298 nan 8.210 nan 0.000 0.409 46 I N 0.342 120.883 120.570 -0.047 0.000 2.315 46 I HA -0.284 3.886 4.170 -0.000 0.000 0.248 46 I C 2.453 178.534 176.117 -0.060 0.000 1.117 46 I CA 1.293 62.542 61.300 -0.085 0.000 1.404 46 I CB -0.222 37.642 38.000 -0.226 0.000 1.071 46 I HN 0.210 nan 8.210 nan 0.000 0.419 47 L N 0.428 121.620 121.223 -0.052 0.000 2.046 47 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 47 L C 2.842 179.693 176.870 -0.031 0.000 1.077 47 L CA 1.849 56.665 54.840 -0.039 0.000 0.747 47 L CB -0.514 41.529 42.059 -0.026 0.000 0.896 47 L HN 0.377 nan 8.230 nan 0.000 0.432 48 S N -0.492 115.194 115.700 -0.025 0.000 2.402 48 S HA -0.181 4.289 4.470 -0.000 0.000 0.229 48 S C 2.037 176.626 174.600 -0.018 0.000 1.021 48 S CA 0.653 58.839 58.200 -0.022 0.000 0.974 48 S CB -0.385 62.804 63.200 -0.018 0.000 0.800 48 S HN 0.364 nan 8.310 nan 0.000 0.484 49 R N -0.069 120.423 120.500 -0.013 0.000 2.189 49 R HA 0.103 4.443 4.340 -0.000 0.000 0.223 49 R C 1.764 178.050 176.300 -0.022 0.000 1.092 49 R CA 1.213 57.307 56.100 -0.009 0.000 0.989 49 R CB -0.635 29.670 30.300 0.008 0.000 0.876 49 R HN 0.467 nan 8.270 nan 0.000 0.457 50 C N -0.360 118.921 119.300 -0.033 0.000 2.576 50 C HA 0.204 4.664 4.460 -0.000 0.000 0.267 50 C C 1.511 176.478 174.990 -0.038 0.000 1.364 50 C CA 0.565 59.557 59.018 -0.044 0.000 1.723 50 C CB -0.611 27.097 27.740 -0.054 0.000 1.778 50 C HN 0.803 nan 8.230 nan 0.000 0.572 51 G N 0.563 109.345 108.800 -0.030 0.000 2.141 51 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.231 51 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.231 51 G C -0.142 174.743 174.900 -0.025 0.000 0.984 51 G CA -0.401 44.684 45.100 -0.026 0.000 0.660 51 G HN 0.396 nan 8.290 nan 0.000 0.525 52 I N 1.391 121.945 120.570 -0.026 0.000 2.342 52 I HA 0.262 4.432 4.170 -0.000 0.000 0.291 52 I C 0.846 176.943 176.117 -0.034 0.000 1.010 52 I CA -0.889 60.397 61.300 -0.025 0.000 1.308 52 I CB 1.276 39.263 38.000 -0.021 0.000 1.400 52 I HN 0.303 nan 8.210 nan 0.000 0.488 53 E N 5.210 125.387 120.200 -0.037 0.000 2.292 53 E HA 0.119 4.469 4.350 -0.000 0.000 0.265 53 E C -0.861 175.682 176.600 -0.095 0.000 1.093 53 E CA 0.198 56.563 56.400 -0.057 0.000 0.922 53 E CB 0.468 30.137 29.700 -0.051 0.000 1.001 53 E HN 0.557 nan 8.360 nan 0.000 0.444 54 T N 5.101 119.597 114.554 -0.096 0.000 2.863 54 T HA 0.392 4.742 4.350 -0.000 0.000 0.285 54 T C -0.469 174.147 174.700 -0.139 0.000 1.009 54 T CA -0.716 61.312 62.100 -0.120 0.000 0.989 54 T CB 1.403 70.235 68.868 -0.060 0.000 1.004 54 T HN 0.390 nan 8.240 nan 0.000 0.455 55 R N 2.317 122.695 120.500 -0.202 0.000 2.393 55 R HA 0.581 4.921 4.340 -0.000 0.000 0.315 55 R C -1.432 174.849 176.300 -0.032 0.000 0.952 55 R CA -0.865 55.149 56.100 -0.143 0.000 0.842 55 R CB 0.708 30.854 30.300 -0.258 0.000 1.163 55 R HN 0.430 nan 8.270 nan 0.000 0.450 56 L N 6.754 127.980 121.223 0.005 0.000 2.265 56 L HA 0.462 4.802 4.340 -0.000 0.000 0.289 56 L C -1.060 175.854 176.870 0.075 0.000 1.033 56 L CA -0.075 54.794 54.840 0.049 0.000 0.814 56 L CB 1.174 43.253 42.059 0.034 0.000 1.203 56 L HN 0.641 nan 8.230 nan 0.000 0.423 57 I N 6.280 126.939 120.570 0.147 0.000 2.337 57 I HA 0.664 4.834 4.170 -0.000 0.000 0.285 57 I C -0.049 176.288 176.117 0.367 0.000 1.041 57 I CA -0.166 61.268 61.300 0.224 0.000 1.199 57 I CB 0.716 38.864 38.000 0.248 0.000 1.370 57 I HN 0.810 nan 8.210 nan 0.000 0.470 58 A N 4.775 127.717 122.820 0.203 0.000 2.594 58 A HA 0.908 5.228 4.320 -0.000 0.000 0.295 58 A C -1.060 176.247 177.584 -0.462 0.000 1.071 58 A CA -0.615 51.406 52.037 -0.028 0.000 0.685 58 A CB 1.575 20.577 19.000 0.003 0.000 1.285 58 A HN 0.640 nan 8.150 nan 0.000 0.405 59 A N 0.640 122.937 122.820 -0.872 0.000 2.306 59 A HA 0.852 5.172 4.320 -0.000 0.000 0.314 59 A C 0.351 177.784 177.584 -0.252 0.000 1.164 59 A CA 0.265 51.907 52.037 -0.658 0.000 0.822 59 A CB 0.402 18.753 19.000 -1.083 0.000 1.130 59 A HN 1.987 nan 8.150 nan 0.000 0.496 60 T N -0.576 113.958 114.554 -0.034 0.000 2.916 60 T HA 0.787 5.137 4.350 -0.000 0.000 0.292 60 T C 0.272 175.022 174.700 0.085 0.000 1.055 60 T CA -0.067 61.982 62.100 -0.086 0.000 1.009 60 T CB 1.677 70.610 68.868 0.108 0.000 1.118 60 T HN 1.202 nan 8.240 nan 0.000 0.497 61 G N 0.544 109.396 108.800 0.086 0.000 2.705 61 G HA2 0.461 4.421 3.960 -0.000 0.000 0.299 61 G HA3 0.461 4.421 3.960 -0.000 0.000 0.299 61 G C 0.057 175.208 174.900 0.418 0.000 1.315 61 G CA -0.959 44.382 45.100 0.401 0.000 1.045 61 G HN 0.879 nan 8.290 nan 0.000 0.517 62 N N 0.140 119.053 118.700 0.354 0.000 2.575 62 N HA 0.140 4.879 4.740 -0.000 0.000 0.275 62 N C -0.882 174.673 175.510 0.074 0.000 1.202 62 N CA -0.512 52.664 53.050 0.209 0.000 0.945 62 N CB 0.252 38.959 38.487 0.367 0.000 1.247 62 N HN 0.486 nan 8.380 nan 0.000 0.510 63 D N -1.734 118.679 120.400 0.021 0.000 2.654 63 D HA 0.265 4.905 4.640 -0.000 0.000 0.255 63 D C 1.024 177.241 176.300 -0.139 0.000 1.101 63 D CA -0.645 53.324 54.000 -0.053 0.000 1.116 63 D CB 0.266 41.038 40.800 -0.047 0.000 1.348 63 D HN -0.029 nan 8.370 nan 0.000 0.609 64 S N -0.304 115.327 115.700 -0.115 0.000 2.368 64 S HA -0.220 4.250 4.470 -0.000 0.000 0.225 64 S C 1.357 175.880 174.600 -0.128 0.000 1.030 64 S CA 0.993 59.137 58.200 -0.094 0.000 0.999 64 S CB -0.711 62.449 63.200 -0.067 0.000 0.844 64 S HN 0.433 nan 8.310 nan 0.000 0.459 65 N N 2.324 120.865 118.700 -0.265 0.000 2.223 65 N HA 0.034 4.774 4.740 -0.000 0.000 0.185 65 N C 1.837 177.139 175.510 -0.346 0.000 1.016 65 N CA 1.263 54.143 53.050 -0.283 0.000 0.863 65 N CB -1.151 37.137 38.487 -0.332 0.000 0.983 65 N HN 0.622 nan 8.380 nan 0.000 0.429 66 G N 0.386 108.753 108.800 -0.721 0.000 2.404 66 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.215 66 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.215 66 G C 1.627 176.543 174.900 0.026 0.000 1.174 66 G CA 1.054 46.115 45.100 -0.065 0.000 0.780 66 G HN 0.420 nan 8.290 nan 0.000 0.537 67 A N -0.186 122.603 122.820 -0.051 0.000 1.902 67 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 67 A C 2.159 179.773 177.584 0.051 0.000 1.181 67 A CA 1.609 53.629 52.037 -0.028 0.000 0.623 67 A CB -0.735 18.243 19.000 -0.036 0.000 0.818 67 A HN 0.538 nan 8.150 nan 0.000 0.443 68 W N 0.656 121.907 121.300 -0.082 0.000 2.355 68 W HA -0.167 4.492 4.660 -0.000 0.000 0.309 68 W C 1.876 178.381 176.519 -0.023 0.000 1.206 68 W CA 1.955 59.268 57.345 -0.052 0.000 1.284 68 W CB -0.241 29.184 29.460 -0.059 0.000 1.145 68 W HN 0.311 nan 8.180 nan 0.000 0.502 69 I N 0.336 121.023 120.570 0.195 0.000 2.127 69 I HA -0.366 3.804 4.170 -0.000 0.000 0.241 69 I C 2.536 178.620 176.117 -0.055 0.000 1.075 69 I CA 1.748 63.097 61.300 0.082 0.000 1.334 69 I CB -0.728 37.399 38.000 0.212 0.000 1.040 69 I HN -0.068 nan 8.210 nan 0.000 0.405 70 R N 0.182 120.674 120.500 -0.013 0.000 2.159 70 R HA -0.215 4.125 4.340 -0.000 0.000 0.237 70 R C 2.277 178.520 176.300 -0.095 0.000 1.131 70 R CA 1.170 57.246 56.100 -0.040 0.000 0.982 70 R CB -0.339 29.950 30.300 -0.018 0.000 0.868 70 R HN 0.526 nan 8.270 nan 0.000 0.453 71 Q N 0.577 120.286 119.800 -0.151 0.000 2.033 71 Q HA -0.125 4.215 4.340 -0.000 0.000 0.196 71 Q C 1.845 177.681 176.000 -0.272 0.000 0.970 71 Q CA 1.113 56.801 55.803 -0.192 0.000 0.828 71 Q CB 0.230 28.846 28.738 -0.204 0.000 0.895 71 Q HN 0.294 nan 8.270 nan 0.000 0.440 72 Q N 0.436 119.962 119.800 -0.457 0.000 2.170 72 Q HA -0.116 4.224 4.340 -0.000 0.000 0.203 72 Q C 2.074 177.909 176.000 -0.274 0.000 0.976 72 Q CA 0.748 56.253 55.803 -0.496 0.000 0.858 72 Q CB -0.305 27.884 28.738 -0.915 0.000 0.907 72 Q HN 0.350 nan 8.270 nan 0.000 0.433 73 I N 1.277 121.729 120.570 -0.196 0.000 2.614 73 I HA -0.194 3.976 4.170 -0.000 0.000 0.258 73 I C 1.640 177.707 176.117 -0.084 0.000 1.189 73 I CA 1.150 62.387 61.300 -0.105 0.000 1.462 73 I CB -0.002 37.962 38.000 -0.061 0.000 1.092 73 I HN 0.005 nan 8.210 nan 0.000 0.442 74 K N 0.257 120.599 120.400 -0.097 0.000 2.360 74 K HA -0.091 4.229 4.320 -0.000 0.000 0.201 74 K C 1.352 177.912 176.600 -0.066 0.000 1.046 74 K CA 0.858 57.102 56.287 -0.072 0.000 0.945 74 K CB -0.261 32.195 32.500 -0.073 0.000 0.750 74 K HN 0.382 nan 8.250 nan 0.000 0.464 75 N N 0.889 119.539 118.700 -0.083 0.000 2.494 75 N HA -0.042 4.697 4.740 -0.000 0.000 0.182 75 N C -0.050 175.434 175.510 -0.044 0.000 1.076 75 N CA 0.774 53.784 53.050 -0.067 0.000 0.908 75 N CB 0.283 38.721 38.487 -0.083 0.000 0.967 75 N HN 0.188 nan 8.380 nan 0.000 0.449 76 E N 0.599 120.776 120.200 -0.039 0.000 2.214 76 E HA 0.222 4.572 4.350 -0.000 0.000 0.274 76 E C -1.937 174.652 176.600 -0.018 0.000 0.977 76 E CA -1.973 54.416 56.400 -0.018 0.000 0.827 76 E CB 1.336 31.033 29.700 -0.005 0.000 1.130 76 E HN 0.019 nan 8.360 nan 0.000 0.394 77 P HA 0.057 nan 4.420 nan 0.000 0.269 77 P C -0.252 177.037 177.300 -0.019 0.000 1.601 77 P CA 0.124 63.214 63.100 -0.016 0.000 0.831 77 P CB -0.017 31.674 31.700 -0.015 0.000 1.688 81 L N 6.512 127.701 121.223 -0.057 0.000 2.354 81 L HA 0.788 5.127 4.340 -0.000 0.000 0.269 81 L C -2.296 174.468 176.870 -0.176 0.000 1.005 81 L CA -1.602 53.123 54.840 -0.191 0.000 0.819 81 L CB 2.556 44.398 42.059 -0.362 0.000 1.311 81 L HN 0.453 nan 8.230 nan 0.000 0.423 82 P HA 0.197 nan 4.420 nan 0.000 0.280 82 P C -1.285 176.013 177.300 -0.003 0.000 1.272 82 P CA -0.562 62.480 63.100 -0.097 0.000 0.819 82 P CB 1.172 32.975 31.700 0.172 0.000 1.122 83 D N -0.991 119.425 120.400 0.027 0.000 2.398 83 D HA 0.356 4.996 4.640 -0.000 0.000 0.247 83 D C 1.243 177.537 176.300 -0.011 0.000 1.227 83 D CA 0.799 54.809 54.000 0.017 0.000 0.980 83 D CB 0.104 40.921 40.800 0.029 0.000 1.106 83 D HN 0.711 nan 8.370 nan 0.000 0.493 84 G N -0.250 108.568 108.800 0.031 0.000 2.512 84 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.254 84 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.254 84 G C -0.314 174.655 174.900 0.116 0.000 1.199 84 G CA 0.495 45.629 45.100 0.057 0.000 0.941 84 G HN 1.060 nan 8.290 nan 0.000 0.569 85 H N -2.657 116.243 119.070 -0.282 0.000 2.876 85 H HA 0.639 5.195 4.556 -0.000 0.000 0.284 85 H C -0.579 174.413 175.328 -0.560 0.000 1.445 85 H CA -0.422 55.430 56.048 -0.327 0.000 1.141 85 H CB 0.165 29.889 29.762 -0.062 0.000 1.816 85 H HN 0.722 nan 8.280 nan 0.000 0.511 86 F N 0.686 120.696 119.950 0.100 0.000 3.114 86 F HA 0.470 4.997 4.527 -0.000 0.000 0.195 86 F C -0.104 175.771 175.800 0.125 0.000 1.540 86 F CA -0.568 57.458 58.000 0.044 0.000 0.910 86 F CB 0.113 39.133 39.000 0.034 0.000 1.972 86 F HN 0.435 nan 8.300 nan 0.000 0.385 87 N N -0.548 118.356 118.700 0.340 0.000 2.277 87 N HA 0.479 5.219 4.740 -0.000 0.000 0.286 87 N C -0.746 174.878 175.510 0.189 0.000 1.140 87 N CA -0.653 52.540 53.050 0.239 0.000 0.799 87 N CB 2.430 41.022 38.487 0.174 0.000 1.596 87 N HN 0.541 nan 8.380 nan 0.000 0.473 88 Q N 0.109 120.020 119.800 0.186 0.000 7.466 88 Q HA -0.177 4.163 4.340 -0.000 0.000 0.350 88 Q C -1.172 174.961 176.000 0.222 0.000 1.361 88 Q CA 0.217 56.113 55.803 0.156 0.000 0.511 88 Q CB -0.926 27.872 28.738 0.100 0.000 0.184 88 Q HN 0.872 nan 8.270 nan 0.000 0.850 89 H N 0.046 119.155 119.070 0.065 0.000 4.005 89 H HA -0.034 4.522 4.556 -0.000 0.000 0.399 89 H C -1.029 174.323 175.328 0.040 0.000 1.104 89 H CA 0.609 56.689 56.048 0.053 0.000 1.305 89 H CB -0.802 28.993 29.762 0.055 0.000 1.387 89 H HN 0.334 nan 8.280 nan 0.000 0.401 90 S N 3.494 119.153 115.700 -0.070 0.000 2.546 90 S HA 0.303 4.773 4.470 -0.000 0.000 0.290 90 S C 0.411 175.086 174.600 0.125 0.000 1.290 90 S CA 0.896 59.110 58.200 0.024 0.000 1.069 90 S CB 0.877 64.055 63.200 -0.036 0.000 0.846 90 S HN 0.610 nan 8.310 nan 0.000 0.495 91 D N -0.458 120.001 120.400 0.099 0.000 2.798 91 D HA 0.386 5.026 4.640 -0.000 0.000 0.265 91 D C -1.067 175.270 176.300 0.061 0.000 1.223 91 D CA -0.670 53.389 54.000 0.098 0.000 0.743 91 D CB 0.923 41.796 40.800 0.121 0.000 1.276 91 D HN 0.355 nan 8.370 nan 0.000 0.421 92 T N -0.264 114.325 114.554 0.057 0.000 2.861 92 T HA 0.633 4.983 4.350 -0.000 0.000 0.287 92 T C -1.076 173.650 174.700 0.045 0.000 1.003 92 T CA -0.538 61.585 62.100 0.039 0.000 0.977 92 T CB 1.131 70.023 68.868 0.041 0.000 0.996 92 T HN 0.371 nan 8.240 nan 0.000 0.448 93 S N 4.562 120.267 115.700 0.008 0.000 2.410 93 S HA 0.474 4.944 4.470 -0.000 0.000 0.304 93 S C 0.012 174.621 174.600 0.015 0.000 1.095 93 S CA -0.574 57.622 58.200 -0.007 0.000 1.089 93 S CB 0.013 63.108 63.200 -0.175 0.000 0.968 93 S HN 0.620 nan 8.310 nan 0.000 0.480 94 I N 4.399 125.025 120.570 0.093 0.000 2.287 94 I HA 0.219 4.388 4.170 -0.000 0.000 0.290 94 I C -0.362 175.820 176.117 0.108 0.000 1.069 94 I CA -0.429 60.920 61.300 0.081 0.000 1.237 94 I CB 0.409 38.459 38.000 0.084 0.000 1.418 94 I HN 0.401 nan 8.210 nan 0.000 0.481 95 I N 7.340 127.943 120.570 0.054 0.000 2.389 95 I HA 0.054 4.224 4.170 -0.000 0.000 0.295 95 I C -0.068 176.087 176.117 0.064 0.000 1.117 95 I CA -0.261 61.075 61.300 0.059 0.000 1.317 95 I CB 0.503 38.502 38.000 -0.001 0.000 1.431 95 I HN 0.377 nan 8.210 nan 0.000 0.521 96 L N 9.090 130.367 121.223 0.090 0.000 2.259 96 L HA 0.394 4.734 4.340 -0.000 0.000 0.288 96 L C 0.248 177.152 176.870 0.057 0.000 1.051 96 L CA 0.078 54.956 54.840 0.063 0.000 0.824 96 L CB 0.002 42.097 42.059 0.060 0.000 1.206 96 L HN 0.412 nan 8.230 nan 0.000 0.429 97 N N 2.497 121.221 118.700 0.040 0.000 2.379 97 N HA 0.182 4.922 4.740 -0.000 0.000 0.260 97 N C 0.309 175.836 175.510 0.028 0.000 1.254 97 N CA -0.139 52.931 53.050 0.034 0.000 0.958 97 N CB 1.261 39.763 38.487 0.024 0.000 1.208 97 N HN 0.716 nan 8.380 nan 0.000 0.532 98 S N 0.247 115.962 115.700 0.025 0.000 2.343 98 S HA 0.119 4.589 4.470 -0.000 0.000 0.155 98 S C 1.760 176.370 174.600 0.016 0.000 1.261 98 S CA 0.747 58.959 58.200 0.020 0.000 2.081 98 S CB -0.668 62.544 63.200 0.020 0.000 0.460 98 S HN 0.603 nan 8.310 nan 0.000 0.370 99 A N 0.742 123.570 122.820 0.014 0.000 1.986 99 A HA -0.041 4.279 4.320 -0.000 0.000 0.220 99 A C 0.823 178.413 177.584 0.011 0.000 1.171 99 A CA 1.512 53.555 52.037 0.011 0.000 0.640 99 A CB -1.388 17.618 19.000 0.010 0.000 0.811 99 A HN 0.716 nan 8.150 nan 0.000 0.451 100 D N -1.015 119.392 120.400 0.012 0.000 2.506 100 D HA 0.355 4.995 4.640 -0.000 0.000 0.234 100 D C 1.386 177.693 176.300 0.012 0.000 1.143 100 D CA 1.041 55.047 54.000 0.011 0.000 0.871 100 D CB 0.769 41.576 40.800 0.012 0.000 1.190 100 D HN 0.199 nan 8.370 nan 0.000 0.459 101 G N 2.564 111.371 108.800 0.010 0.000 2.713 101 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.170 101 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.170 101 G C 0.068 174.976 174.900 0.013 0.000 1.724 101 G CA -0.089 45.018 45.100 0.011 0.000 0.892 101 G HN 0.539 nan 8.290 nan 0.000 0.376 102 D N 1.055 121.463 120.400 0.013 0.000 2.362 102 D HA 0.078 4.718 4.640 -0.000 0.000 0.238 102 D C 0.145 176.454 176.300 0.016 0.000 1.212 102 D CA 0.123 54.132 54.000 0.014 0.000 0.902 102 D CB 0.293 41.101 40.800 0.013 0.000 1.180 102 D HN 0.095 nan 8.370 nan 0.000 0.445 103 N N -0.541 118.170 118.700 0.019 0.000 2.445 103 N HA 0.435 5.175 4.740 -0.000 0.000 0.264 103 N C -0.507 175.012 175.510 0.015 0.000 1.227 103 N CA -0.332 52.731 53.050 0.022 0.000 0.963 103 N CB 0.985 39.489 38.487 0.029 0.000 1.188 103 N HN 0.408 nan 8.380 nan 0.000 0.491 104 A N 0.923 123.749 122.820 0.011 0.000 2.330 104 A HA 0.711 5.030 4.320 -0.000 0.000 0.327 104 A C -0.326 177.257 177.584 -0.001 0.000 1.155 104 A CA -0.603 51.434 52.037 0.000 0.000 0.803 104 A CB 0.482 19.476 19.000 -0.010 0.000 1.208 104 A HN 0.614 nan 8.150 nan 0.000 0.477 105 I N 2.222 122.791 120.570 -0.003 0.000 2.465 105 I HA 0.404 4.574 4.170 -0.000 0.000 0.291 105 I C -1.290 174.819 176.117 -0.014 0.000 1.014 105 I CA -0.606 60.693 61.300 -0.002 0.000 1.093 105 I CB 1.998 40.004 38.000 0.011 0.000 1.267 105 I HN 0.438 nan 8.210 nan 0.000 0.431 106 I N 4.844 125.400 120.570 -0.023 0.000 2.436 106 I HA 0.422 4.592 4.170 -0.000 0.000 0.289 106 I C -0.236 175.871 176.117 -0.016 0.000 1.010 106 I CA -0.053 61.229 61.300 -0.030 0.000 1.098 106 I CB 2.085 40.049 38.000 -0.059 0.000 1.266 106 I HN 0.430 nan 8.210 nan 0.000 0.434 107 T N 3.469 118.019 114.554 -0.007 0.000 2.876 107 T HA 0.674 5.024 4.350 -0.000 0.000 0.289 107 T C -0.147 174.557 174.700 0.007 0.000 1.014 107 T CA -0.798 61.306 62.100 0.006 0.000 0.986 107 T CB 1.691 70.566 68.868 0.012 0.000 1.021 107 T HN 0.674 nan 8.240 nan 0.000 0.458 108 T N -1.278 113.286 114.554 0.016 0.000 2.925 108 T HA 0.670 5.020 4.350 -0.000 0.000 0.285 108 T C 0.694 175.405 174.700 0.019 0.000 1.021 108 T CA -0.611 61.500 62.100 0.018 0.000 1.042 108 T CB 1.537 70.422 68.868 0.028 0.000 1.037 108 T HN 0.657 nan 8.240 nan 0.000 0.481 109 T N -2.359 112.206 114.554 0.017 0.000 3.332 109 T HA 0.482 4.831 4.350 -0.000 0.000 0.304 109 T C 1.869 176.580 174.700 0.018 0.000 0.971 109 T CA 0.168 62.277 62.100 0.015 0.000 0.954 109 T CB -0.258 68.622 68.868 0.021 0.000 1.175 109 T HN 0.809 nan 8.240 nan 0.000 0.519 110 A N 1.821 124.650 122.820 0.016 0.000 1.917 110 A HA 0.194 4.514 4.320 -0.000 0.000 0.219 110 A C 2.655 180.236 177.584 -0.004 0.000 1.182 110 A CA 2.097 54.143 52.037 0.015 0.000 0.633 110 A CB -1.322 17.693 19.000 0.024 0.000 0.819 110 A HN 0.917 nan 8.150 nan 0.000 0.448 111 A N -0.433 122.363 122.820 -0.040 0.000 1.902 111 A HA 0.176 4.496 4.320 -0.000 0.000 0.217 111 A C 2.522 180.064 177.584 -0.069 0.000 1.181 111 A CA 2.175 54.151 52.037 -0.102 0.000 0.623 111 A CB -1.007 17.875 19.000 -0.196 0.000 0.818 111 A HN 1.093 nan 8.150 nan 0.000 0.443 112 A N 0.120 122.949 122.820 0.014 0.000 1.898 112 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 112 A C 1.706 179.458 177.584 0.280 0.000 1.181 112 A CA 1.682 53.839 52.037 0.200 0.000 0.620 112 A CB -0.567 18.504 19.000 0.118 0.000 0.819 112 A HN 0.466 nan 8.150 nan 0.000 0.442 113 D N -0.380 120.111 120.400 0.151 0.000 2.221 113 D HA -0.088 4.552 4.640 -0.000 0.000 0.204 113 D C 1.488 177.830 176.300 0.071 0.000 0.982 113 D CA 1.815 55.890 54.000 0.125 0.000 0.857 113 D CB -0.404 40.439 40.800 0.071 0.000 0.934 113 D HN 0.444 nan 8.370 nan 0.000 0.475 114 T N 0.001 114.577 114.554 0.037 0.000 3.037 114 T HA 0.013 4.363 4.350 -0.000 0.000 0.251 114 T C 0.545 175.215 174.700 -0.050 0.000 1.079 114 T CA -0.515 61.572 62.100 -0.021 0.000 1.067 114 T CB 0.053 68.893 68.868 -0.046 0.000 0.948 114 T HN -0.044 nan 8.240 nan 0.000 0.496 115 F N 5.085 124.885 119.950 -0.249 0.000 2.538 115 F HA 0.283 4.810 4.527 -0.000 0.000 0.382 115 F C 0.915 176.528 175.800 -0.312 0.000 1.069 115 F CA -1.420 56.368 58.000 -0.353 0.000 1.138 115 F CB -0.323 38.556 39.000 -0.202 0.000 1.068 115 F HN 0.017 nan 8.300 nan 0.000 0.556 116 S N 5.724 121.236 115.700 -0.312 0.000 2.672 116 S HA 0.414 4.884 4.470 -0.000 0.000 0.276 116 S C 1.279 175.591 174.600 -0.480 0.000 1.207 116 S CA -0.893 57.102 58.200 -0.341 0.000 1.002 116 S CB 1.263 64.345 63.200 -0.196 0.000 0.998 116 S HN 0.672 nan 8.310 nan 0.000 0.542 117 L N 0.402 121.396 121.223 -0.382 0.000 2.079 117 L HA -0.114 4.226 4.340 -0.000 0.000 0.210 117 L C 1.790 178.465 176.870 -0.325 0.000 1.081 117 L CA 1.384 55.997 54.840 -0.378 0.000 0.752 117 L CB -0.613 41.276 42.059 -0.282 0.000 0.896 117 L HN 0.688 nan 8.230 nan 0.000 0.433 118 D N -0.592 119.665 120.400 -0.238 0.000 2.312 118 D HA -0.047 4.593 4.640 -0.000 0.000 0.211 118 D C 1.018 177.226 176.300 -0.153 0.000 0.964 118 D CA 0.685 54.581 54.000 -0.174 0.000 0.877 118 D CB 0.105 40.840 40.800 -0.109 0.000 0.924 118 D HN 0.375 nan 8.370 nan 0.000 0.515 122 P HA -0.102 nan 4.420 nan 0.000 0.218 122 P C 0.140 177.268 177.300 -0.286 0.000 1.146 122 P CA 1.558 64.488 63.100 -0.284 0.000 0.813 122 P CB -0.089 31.400 31.700 -0.353 0.000 0.778 126 D N 1.490 121.942 120.400 0.087 0.000 2.328 126 D HA 0.468 5.108 4.640 -0.000 0.000 0.226 126 D C 0.677 177.052 176.300 0.125 0.000 1.066 126 D CA 0.735 54.800 54.000 0.108 0.000 0.861 126 D CB -0.337 40.548 40.800 0.141 0.000 0.912 126 D HN 0.642 nan 8.370 nan 0.000 0.521 127 A N 0.429 123.261 122.820 0.021 0.000 2.386 127 A HA 0.518 4.838 4.320 -0.000 0.000 0.248 127 A C 0.418 177.999 177.584 -0.004 0.000 1.082 127 A CA -0.163 51.837 52.037 -0.061 0.000 0.789 127 A CB 0.666 19.382 19.000 -0.473 0.000 1.025 127 A HN 0.403 nan 8.150 nan 0.000 0.490 128 V N -1.998 117.935 119.914 0.032 0.000 3.102 128 V HA 0.870 4.990 4.120 -0.000 0.000 0.312 128 V C 0.342 176.443 176.094 0.011 0.000 1.135 128 V CA -0.740 61.570 62.300 0.017 0.000 1.022 128 V CB 0.973 32.820 31.823 0.039 0.000 1.056 128 V HN 1.899 nan 8.190 nan 0.000 0.436 129 A N 0.934 123.752 122.820 -0.003 0.000 2.567 129 A HA 0.533 4.853 4.320 -0.000 0.000 0.240 129 A C 1.545 179.141 177.584 0.020 0.000 1.053 129 A CA 1.022 53.057 52.037 -0.003 0.000 0.755 129 A CB -0.729 18.265 19.000 -0.010 0.000 0.978 129 A HN 2.882 nan 8.150 nan 0.000 0.507 130 G N 2.039 110.855 108.800 0.027 0.000 2.284 130 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.216 130 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.216 130 G C 0.069 175.009 174.900 0.066 0.000 1.009 130 G CA 0.249 45.373 45.100 0.040 0.000 0.625 130 G HN 0.804 nan 8.290 nan 0.000 0.501 131 D N 0.856 121.309 120.400 0.088 0.000 2.368 131 D HA 0.493 5.133 4.640 -0.000 0.000 0.240 131 D C 0.917 177.309 176.300 0.153 0.000 1.169 131 D CA 0.278 54.369 54.000 0.153 0.000 0.906 131 D CB 0.852 41.795 40.800 0.237 0.000 1.187 131 D HN 0.403 nan 8.370 nan 0.000 0.435 132 I N 1.188 121.880 120.570 0.203 0.000 2.437 132 I HA 0.205 4.375 4.170 -0.000 0.000 0.298 132 I C -0.331 175.938 176.117 0.252 0.000 0.984 132 I CA -1.032 60.381 61.300 0.189 0.000 1.214 132 I CB 1.542 39.634 38.000 0.152 0.000 1.365 132 I HN 0.047 nan 8.210 nan 0.000 0.469 133 L N 7.581 128.941 121.223 0.227 0.000 2.298 133 L HA 0.537 4.877 4.340 -0.000 0.000 0.284 133 L C -1.203 175.833 176.870 0.278 0.000 1.013 133 L CA -0.414 54.573 54.840 0.245 0.000 0.824 133 L CB 1.311 43.502 42.059 0.219 0.000 1.221 133 L HN 0.484 nan 8.230 nan 0.000 0.418 134 L N 4.893 126.259 121.223 0.238 0.000 2.296 134 L HA 0.669 5.009 4.340 -0.000 0.000 0.286 134 L C -0.762 176.232 176.870 0.207 0.000 1.023 134 L CA 0.187 55.170 54.840 0.237 0.000 0.812 134 L CB 1.515 43.676 42.059 0.172 0.000 1.223 134 L HN 0.867 nan 8.230 nan 0.000 0.421 135 Q N 2.447 122.411 119.800 0.275 0.000 2.389 135 Q HA 0.568 4.908 4.340 -0.000 0.000 0.277 135 Q C -1.189 174.979 176.000 0.280 0.000 1.082 135 Q CA -0.653 55.267 55.803 0.194 0.000 0.810 135 Q CB 2.169 30.870 28.738 -0.061 0.000 1.374 135 Q HN 0.779 nan 8.270 nan 0.000 0.422 136 Q N 0.198 120.071 119.800 0.123 0.000 2.926 136 Q HA 0.584 4.924 4.340 -0.000 0.000 0.186 136 Q C 0.150 176.193 176.000 0.071 0.000 1.066 136 Q CA -0.053 55.782 55.803 0.054 0.000 0.821 136 Q CB 0.484 29.215 28.738 -0.012 0.000 2.959 136 Q HN 0.749 nan 8.270 nan 0.000 0.406 137 G N -0.331 108.498 108.800 0.047 0.000 3.820 137 G HA2 0.140 4.100 3.960 -0.000 0.000 0.293 137 G HA3 0.140 4.100 3.960 -0.000 0.000 0.293 137 G C -0.525 174.479 174.900 0.173 0.000 1.152 137 G CA -0.301 44.942 45.100 0.239 0.000 0.921 137 G HN 0.484 nan 8.290 nan 0.000 0.544 138 N N -0.267 118.386 118.700 -0.078 0.000 2.336 138 N HA 0.200 4.940 4.740 -0.000 0.000 0.189 138 N C -0.503 174.895 175.510 -0.188 0.000 1.113 138 N CA 0.093 53.018 53.050 -0.207 0.000 0.858 138 N CB 0.381 38.627 38.487 -0.403 0.000 0.970 138 N HN 0.236 nan 8.380 nan 0.000 0.471 139 F N 0.440 120.489 119.950 0.165 0.000 2.556 139 F HA 0.457 4.984 4.527 -0.000 0.000 0.327 139 F C 0.924 176.836 175.800 0.186 0.000 1.059 139 F CA -2.362 55.712 58.000 0.124 0.000 0.953 139 F CB 0.854 39.886 39.000 0.052 0.000 1.227 139 F HN -0.178 nan 8.300 nan 0.000 0.478 140 S N 1.281 117.183 115.700 0.337 0.000 2.576 140 S HA 0.112 4.582 4.470 -0.000 0.000 0.272 140 S C 1.117 175.879 174.600 0.269 0.000 1.352 140 S CA -0.610 57.723 58.200 0.221 0.000 1.021 140 S CB 0.535 63.806 63.200 0.118 0.000 0.887 140 S HN 0.715 nan 8.310 nan 0.000 0.542 141 L N 1.036 122.409 121.223 0.250 0.000 2.013 141 L HA -0.142 4.198 4.340 -0.000 0.000 0.212 141 L C 1.852 178.816 176.870 0.155 0.000 1.073 141 L CA 2.187 57.202 54.840 0.293 0.000 0.753 141 L CB -1.227 40.949 42.059 0.195 0.000 0.890 141 L HN 0.785 nan 8.230 nan 0.000 0.432 142 D N -0.433 120.021 120.400 0.090 0.000 2.097 142 D HA -0.172 4.468 4.640 -0.000 0.000 0.195 142 D C 2.113 178.405 176.300 -0.012 0.000 0.989 142 D CA 1.174 55.195 54.000 0.034 0.000 0.827 142 D CB -0.080 40.729 40.800 0.015 0.000 0.966 142 D HN 0.341 nan 8.370 nan 0.000 0.456 143 K N 0.434 120.817 120.400 -0.028 0.000 2.025 143 K HA -0.043 4.277 4.320 -0.000 0.000 0.207 143 K C 2.248 178.761 176.600 -0.145 0.000 1.049 143 K CA 0.832 57.039 56.287 -0.133 0.000 0.933 143 K CB -0.898 31.474 32.500 -0.214 0.000 0.714 143 K HN 0.136 nan 8.250 nan 0.000 0.438 144 T N 1.222 115.751 114.554 -0.042 0.000 2.684 144 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 144 T C 2.015 176.574 174.700 -0.234 0.000 1.036 144 T CA 1.653 63.659 62.100 -0.156 0.000 1.148 144 T CB -0.145 68.672 68.868 -0.085 0.000 0.863 144 T HN 0.313 nan 8.240 nan 0.000 0.436 145 R N 1.034 121.492 120.500 -0.070 0.000 2.081 145 R HA -0.032 4.308 4.340 -0.000 0.000 0.235 145 R C 2.567 178.859 176.300 -0.013 0.000 1.131 145 R CA 1.447 57.544 56.100 -0.004 0.000 0.960 145 R CB -0.486 29.830 30.300 0.027 0.000 0.856 145 R HN 0.363 nan 8.270 nan 0.000 0.436 146 A N 0.926 123.714 122.820 -0.053 0.000 1.933 146 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 146 A C 2.174 179.724 177.584 -0.056 0.000 1.175 146 A CA 1.211 53.218 52.037 -0.050 0.000 0.628 146 A CB -0.469 18.482 19.000 -0.082 0.000 0.814 146 A HN 0.370 nan 8.150 nan 0.000 0.444 147 L N -2.096 119.031 121.223 -0.161 0.000 2.056 147 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 147 L C 2.373 179.196 176.870 -0.078 0.000 1.078 147 L CA 1.013 55.741 54.840 -0.187 0.000 0.749 147 L CB -0.463 41.389 42.059 -0.345 0.000 0.901 147 L HN 0.343 nan 8.230 nan 0.000 0.433 148 F N 0.274 120.186 119.950 -0.064 0.000 2.234 148 F HA -0.180 4.347 4.527 -0.000 0.000 0.299 148 F C 2.657 178.430 175.800 -0.045 0.000 1.087 148 F CA 1.018 58.971 58.000 -0.079 0.000 1.340 148 F CB -0.672 38.220 39.000 -0.181 0.000 1.031 148 F HN 0.116 nan 8.300 nan 0.000 0.500 149 Q N -1.561 118.327 119.800 0.146 0.000 2.167 149 Q HA -0.229 4.111 4.340 -0.000 0.000 0.202 149 Q C 2.015 178.048 176.000 0.055 0.000 0.970 149 Q CA 1.526 57.373 55.803 0.073 0.000 0.855 149 Q CB -0.504 28.262 28.738 0.047 0.000 0.911 149 Q HN 0.518 nan 8.270 nan 0.000 0.438 150 Y N 1.073 121.358 120.300 -0.025 0.000 2.163 150 Y HA -0.227 4.323 4.550 -0.000 0.000 0.288 150 Y C 2.253 178.131 175.900 -0.036 0.000 1.136 150 Y CA 1.395 59.466 58.100 -0.048 0.000 1.147 150 Y CB -0.398 38.013 38.460 -0.082 0.000 0.987 150 Y HN 0.071 nan 8.280 nan 0.000 0.509 151 A N 0.908 123.776 122.820 0.079 0.000 1.883 151 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 151 A C 2.294 179.838 177.584 -0.068 0.000 1.186 151 A CA 1.834 53.882 52.037 0.018 0.000 0.624 151 A CB -0.628 18.466 19.000 0.157 0.000 0.822 151 A HN 0.404 nan 8.150 nan 0.000 0.444 152 R N 0.441 120.926 120.500 -0.025 0.000 2.105 152 R HA -0.115 4.225 4.340 -0.000 0.000 0.239 152 R C 2.495 178.736 176.300 -0.097 0.000 1.135 152 R CA 1.726 57.800 56.100 -0.045 0.000 0.967 152 R CB -1.067 29.221 30.300 -0.020 0.000 0.861 152 R HN 0.746 nan 8.270 nan 0.000 0.442 153 S N 0.071 115.676 115.700 -0.158 0.000 2.515 153 S HA 0.027 4.497 4.470 -0.000 0.000 0.231 153 S C 1.463 175.923 174.600 -0.234 0.000 0.987 153 S CA 0.425 58.513 58.200 -0.186 0.000 0.936 153 S CB 0.110 63.184 63.200 -0.210 0.000 0.766 153 S HN 0.103 nan 8.310 nan 0.000 0.528 154 R N 1.202 121.535 120.500 -0.278 0.000 2.397 154 R HA 0.378 4.718 4.340 -0.000 0.000 0.241 154 R C 1.308 177.530 176.300 -0.131 0.000 0.914 154 R CA 0.531 56.485 56.100 -0.243 0.000 1.071 154 R CB -0.298 29.795 30.300 -0.344 0.000 1.116 154 R HN 0.548 nan 8.270 nan 0.000 0.524 158 T N 0.045 114.633 114.554 0.056 0.000 2.771 158 T HA 0.781 5.131 4.350 -0.000 0.000 0.281 158 T C -0.344 174.392 174.700 0.060 0.000 0.982 158 T CA -0.751 61.394 62.100 0.074 0.000 0.978 158 T CB 1.110 69.887 68.868 -0.152 0.000 0.930 158 T HN 0.402 nan 8.240 nan 0.000 0.447 159 V N 4.133 124.172 119.914 0.208 0.000 2.540 159 V HA 0.685 4.805 4.120 -0.000 0.000 0.302 159 V C -1.110 175.225 176.094 0.403 0.000 1.035 159 V CA -0.906 61.527 62.300 0.222 0.000 0.873 159 V CB 1.489 33.428 31.823 0.193 0.000 0.992 159 V HN 0.910 nan 8.190 nan 0.000 0.428 160 F N 4.373 124.403 119.950 0.133 0.000 2.539 160 F HA 0.639 5.166 4.527 -0.000 0.000 0.318 160 F C -0.427 175.464 175.800 0.151 0.000 1.135 160 F CA -1.351 56.756 58.000 0.178 0.000 0.915 160 F CB 1.976 40.997 39.000 0.035 0.000 1.176 160 F HN 0.529 nan 8.300 nan 0.000 0.440 161 N N 7.297 125.915 118.700 -0.136 0.000 2.746 161 N HA 0.380 5.120 4.740 -0.000 0.000 0.250 161 N C -2.867 172.346 175.510 -0.496 0.000 1.146 161 N CA -2.295 50.619 53.050 -0.226 0.000 0.828 161 N CB 1.380 39.849 38.487 -0.030 0.000 1.158 161 N HN 0.184 nan 8.380 nan 0.000 0.519 162 P HA 0.059 nan 4.420 nan 0.000 0.244 162 P C -0.928 176.324 177.300 -0.080 0.000 1.723 162 P CA 0.274 62.982 63.100 -0.653 0.000 1.110 162 P CB -0.183 31.153 31.700 -0.606 0.000 1.972 163 S N 2.805 118.486 115.700 -0.032 0.000 2.668 163 S HA 0.526 4.996 4.470 -0.000 0.000 0.277 163 S C -2.962 171.666 174.600 0.046 0.000 1.170 163 S CA -1.750 56.468 58.200 0.031 0.000 0.994 163 S CB 1.132 64.332 63.200 -0.000 0.000 1.051 163 S HN -0.067 nan 8.310 nan 0.000 0.484 164 P HA 0.046 nan 4.420 nan 0.000 0.267 164 P C -0.447 176.920 177.300 0.112 0.000 1.200 164 P CA -0.252 62.886 63.100 0.063 0.000 0.772 164 P CB 0.480 32.204 31.700 0.040 0.000 0.855 165 V N 3.444 123.393 119.914 0.059 0.000 2.775 165 V HA 0.258 4.378 4.120 -0.000 0.000 0.299 165 V C -0.023 175.986 176.094 -0.143 0.000 1.062 165 V CA 0.053 62.383 62.300 0.049 0.000 1.063 165 V CB 0.599 32.445 31.823 0.039 0.000 0.994 165 V HN 0.574 nan 8.190 nan 0.000 0.483 166 N N 5.698 124.150 118.700 -0.413 0.000 2.480 166 N HA 0.472 5.212 4.740 -0.000 0.000 0.289 166 N C -2.257 172.960 175.510 -0.489 0.000 1.073 166 N CA -1.759 50.855 53.050 -0.726 0.000 0.885 166 N CB 2.448 39.936 38.487 -1.665 0.000 1.421 166 N HN 0.237 nan 8.380 nan 0.000 0.503 167 P HA -0.126 nan 4.420 nan 0.000 0.216 167 P C 0.324 177.502 177.300 -0.202 0.000 1.154 167 P CA 1.282 64.293 63.100 -0.148 0.000 0.865 167 P CB 0.344 31.983 31.700 -0.103 0.000 0.789 168 D N -1.918 118.318 120.400 -0.274 0.000 2.378 168 D HA -0.059 4.581 4.640 -0.000 0.000 0.222 168 D C 1.634 177.807 176.300 -0.212 0.000 0.980 168 D CA 0.596 54.395 54.000 -0.335 0.000 0.907 168 D CB -0.486 40.228 40.800 -0.143 0.000 0.899 168 D HN 0.336 nan 8.370 nan 0.000 0.527 169 F N 0.858 120.704 119.950 -0.173 0.000 2.451 169 F HA -0.135 4.392 4.527 -0.000 0.000 0.299 169 F C 2.496 178.096 175.800 -0.332 0.000 1.101 169 F CA 0.089 58.006 58.000 -0.137 0.000 1.436 169 F CB -0.138 38.875 39.000 0.023 0.000 1.074 169 F HN 0.137 nan 8.300 nan 0.000 0.553 170 C N -1.262 117.989 119.300 -0.081 0.000 2.460 170 C HA -0.110 4.350 4.460 -0.000 0.000 0.291 170 C C 1.747 176.771 174.990 0.056 0.000 1.493 170 C CA 0.452 59.479 59.018 0.016 0.000 1.748 170 C CB -2.410 25.439 27.740 0.181 0.000 1.656 170 C HN 0.459 nan 8.230 nan 0.000 0.576 171 H N -0.163 118.902 119.070 -0.007 0.000 2.595 171 H HA 0.260 4.816 4.556 -0.000 0.000 0.265 171 H C 1.849 177.133 175.328 -0.075 0.000 0.953 171 H CA 0.381 56.449 56.048 0.033 0.000 1.197 171 H CB 0.155 29.951 29.762 0.056 0.000 1.438 171 H HN 0.404 nan 8.280 nan 0.000 0.531 172 L N -0.466 120.652 121.223 -0.176 0.000 2.554 172 L HA -0.031 4.309 4.340 -0.000 0.000 0.226 172 L C 1.284 177.954 176.870 -0.334 0.000 1.137 172 L CA 0.167 54.837 54.840 -0.283 0.000 0.863 172 L CB -0.292 41.514 42.059 -0.422 0.000 0.985 172 L HN 0.418 nan 8.230 nan 0.000 0.451 173 W N 1.173 122.405 121.300 -0.114 0.000 2.292 173 W HA -0.196 4.464 4.660 -0.000 0.000 0.304 173 W C -0.379 175.987 176.519 -0.254 0.000 1.228 173 W CA 0.427 57.610 57.345 -0.269 0.000 1.241 173 W CB -1.654 27.445 29.460 -0.602 0.000 1.142 173 W HN 0.158 nan 8.180 nan 0.000 0.520 174 P HA -0.147 nan 4.420 nan 0.000 0.222 174 P C 1.126 178.405 177.300 -0.036 0.000 1.147 174 P CA 1.419 64.533 63.100 0.024 0.000 0.790 174 P CB -0.174 31.567 31.700 0.068 0.000 0.780 175 L N -1.952 119.204 121.223 -0.112 0.000 2.592 175 L HA 0.145 4.485 4.340 -0.000 0.000 0.227 175 L C 0.670 177.336 176.870 -0.340 0.000 1.127 175 L CA -0.011 54.715 54.840 -0.190 0.000 0.884 175 L CB -0.182 41.756 42.059 -0.201 0.000 1.065 175 L HN -0.083 nan 8.230 nan 0.000 0.457 176 I N -0.784 119.631 120.570 -0.259 0.000 2.404 176 I HA 0.146 4.316 4.170 -0.000 0.000 0.293 176 I C 0.474 176.547 176.117 -0.072 0.000 0.992 176 I CA -0.239 60.913 61.300 -0.247 0.000 1.149 176 I CB 1.815 39.759 38.000 -0.094 0.000 1.315 176 I HN -0.081 nan 8.210 nan 0.000 0.446 177 D N 5.210 125.571 120.400 -0.065 0.000 2.262 177 D HA 0.248 4.888 4.640 -0.000 0.000 0.212 177 D C 0.367 176.679 176.300 0.019 0.000 0.964 177 D CA 1.378 55.370 54.000 -0.013 0.000 0.875 177 D CB 0.737 41.534 40.800 -0.004 0.000 0.996 177 D HN 0.289 nan 8.370 nan 0.000 0.497 178 I N 0.739 121.336 120.570 0.045 0.000 2.478 178 I HA 0.427 4.597 4.170 -0.000 0.000 0.287 178 I C -0.859 175.335 176.117 0.129 0.000 1.042 178 I CA -0.834 60.509 61.300 0.072 0.000 1.067 178 I CB 2.318 40.362 38.000 0.075 0.000 1.233 178 I HN -0.214 nan 8.210 nan 0.000 0.431 179 A N 6.249 129.138 122.820 0.114 0.000 2.331 179 A HA 0.853 5.173 4.320 -0.000 0.000 0.320 179 A C -0.914 176.727 177.584 0.095 0.000 1.138 179 A CA -0.530 51.606 52.037 0.165 0.000 0.790 179 A CB 1.453 20.505 19.000 0.087 0.000 1.206 179 A HN 0.430 nan 8.150 nan 0.000 0.470 180 V N 3.624 123.600 119.914 0.103 0.000 2.409 180 V HA 0.581 4.700 4.120 -0.000 0.000 0.290 180 V C -0.253 175.868 176.094 0.044 0.000 1.017 180 V CA -0.397 61.952 62.300 0.082 0.000 0.841 180 V CB 1.096 32.984 31.823 0.108 0.000 1.003 180 V HN 1.111 nan 8.190 nan 0.000 0.426 181 V N 2.172 122.106 119.914 0.033 0.000 3.007 181 V HA 0.803 4.923 4.120 -0.000 0.000 0.311 181 V C -0.494 175.605 176.094 0.009 0.000 1.120 181 V CA -0.925 61.388 62.300 0.022 0.000 0.980 181 V CB 2.209 34.056 31.823 0.039 0.000 1.033 181 V HN 0.814 nan 8.190 nan 0.000 0.429 182 N N 0.892 119.595 118.700 0.005 0.000 2.448 182 N HA 0.354 5.094 4.740 -0.000 0.000 0.274 182 N C 0.604 176.124 175.510 0.018 0.000 1.239 182 N CA -0.072 52.976 53.050 -0.003 0.000 0.982 182 N CB 0.275 38.755 38.487 -0.011 0.000 1.199 182 N HN 0.760 nan 8.380 nan 0.000 0.576 183 E N -0.482 119.732 120.200 0.024 0.000 2.033 183 E HA -0.287 4.063 4.350 -0.000 0.000 0.199 183 E C 1.753 178.369 176.600 0.026 0.000 1.011 183 E CA 2.305 58.724 56.400 0.031 0.000 0.815 183 E CB -0.328 29.393 29.700 0.036 0.000 0.755 183 E HN 0.762 nan 8.360 nan 0.000 0.451 184 S N 1.149 116.864 115.700 0.025 0.000 2.359 184 S HA -0.254 4.216 4.470 -0.000 0.000 0.224 184 S C 1.927 176.551 174.600 0.040 0.000 1.035 184 S CA 1.495 59.711 58.200 0.028 0.000 1.018 184 S CB -0.418 62.796 63.200 0.024 0.000 0.876 184 S HN 0.230 nan 8.310 nan 0.000 0.448 185 E N 1.882 122.109 120.200 0.046 0.000 2.118 185 E HA -0.075 4.275 4.350 -0.000 0.000 0.195 185 E C 2.444 179.098 176.600 0.089 0.000 0.992 185 E CA 1.161 57.606 56.400 0.074 0.000 0.804 185 E CB -0.514 29.226 29.700 0.068 0.000 0.741 185 E HN 0.737 nan 8.360 nan 0.000 0.458 186 A N 1.139 123.989 122.820 0.050 0.000 1.902 186 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 186 A C 2.081 179.679 177.584 0.024 0.000 1.181 186 A CA 1.733 53.781 52.037 0.018 0.000 0.623 186 A CB -0.388 18.607 19.000 -0.008 0.000 0.818 186 A HN 0.278 nan 8.150 nan 0.000 0.443 187 E N -0.809 119.409 120.200 0.030 0.000 2.112 187 E HA -0.111 4.239 4.350 -0.000 0.000 0.190 187 E C 1.872 178.506 176.600 0.056 0.000 0.979 187 E CA 0.967 57.385 56.400 0.030 0.000 0.814 187 E CB -0.126 29.585 29.700 0.018 0.000 0.762 187 E HN 0.438 nan 8.360 nan 0.000 0.460 188 L N 0.518 121.784 121.223 0.071 0.000 2.044 188 L HA -0.064 4.276 4.340 -0.000 0.000 0.205 188 L C 1.759 178.711 176.870 0.136 0.000 1.075 188 L CA 1.523 56.414 54.840 0.085 0.000 0.747 188 L CB -0.416 41.684 42.059 0.068 0.000 0.903 188 L HN 0.193 nan 8.230 nan 0.000 0.435 189 L N -0.520 120.826 121.223 0.204 0.000 2.509 189 L HA 0.151 4.490 4.340 -0.000 0.000 0.222 189 L C 0.878 178.002 176.870 0.424 0.000 1.123 189 L CA 0.445 55.501 54.840 0.362 0.000 0.856 189 L CB -1.505 40.876 42.059 0.536 0.000 0.985 189 L HN 0.462 nan 8.230 nan 0.000 0.456 190 Q N 0.544 120.473 119.800 0.214 0.000 2.437 190 Q HA -0.161 4.179 4.340 -0.000 0.000 0.354 190 Q C -2.136 173.857 176.000 -0.011 0.000 1.402 190 Q CA 0.001 55.874 55.803 0.116 0.000 1.020 190 Q CB -1.053 27.782 28.738 0.161 0.000 1.220 190 Q HN 0.262 nan 8.270 nan 0.000 0.368 191 P HA 0.040 nan 4.420 nan 0.000 0.265 191 P C -0.844 176.044 177.300 -0.687 0.000 1.193 191 P CA 0.315 62.567 63.100 -1.412 0.000 0.765 191 P CB 0.135 30.914 31.700 -1.535 0.000 0.823 192 Y N -1.256 118.676 120.300 -0.614 0.000 2.562 192 Y HA 0.593 5.143 4.550 -0.000 0.000 0.345 192 Y C 1.002 176.822 175.900 -0.134 0.000 1.045 192 Y CA -0.788 57.166 58.100 -0.244 0.000 1.028 192 Y CB 0.788 39.190 38.460 -0.098 0.000 1.297 192 Y HN 0.659 nan 8.280 nan 0.000 0.463 193 G N 0.646 109.500 108.800 0.089 0.000 2.196 193 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.268 193 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.268 193 G C -0.211 174.668 174.900 -0.036 0.000 0.975 193 G CA 0.278 45.422 45.100 0.073 0.000 0.648 193 G HN 0.883 nan 8.290 nan 0.000 0.538 194 V N 1.084 120.918 119.914 -0.133 0.000 2.521 194 V HA 0.151 4.271 4.120 -0.000 0.000 0.286 194 V C 1.760 177.821 176.094 -0.055 0.000 1.034 194 V CA 0.767 63.006 62.300 -0.101 0.000 1.045 194 V CB 1.323 33.039 31.823 -0.178 0.000 0.974 194 V HN 0.404 nan 8.190 nan 0.000 0.480 195 K N 2.120 122.507 120.400 -0.022 0.000 2.209 195 K HA -0.045 4.275 4.320 -0.000 0.000 0.204 195 K C 0.418 177.016 176.600 -0.005 0.000 1.048 195 K CA 1.016 57.298 56.287 -0.008 0.000 0.940 195 K CB -0.016 32.485 32.500 0.002 0.000 0.729 195 K HN 0.677 nan 8.250 nan 0.000 0.451 196 T N 1.407 115.958 114.554 -0.005 0.000 2.906 196 T HA 0.354 4.704 4.350 -0.000 0.000 0.302 196 T C -1.498 173.201 174.700 -0.002 0.000 1.002 196 T CA -0.631 61.474 62.100 0.008 0.000 0.988 196 T CB 1.287 70.170 68.868 0.024 0.000 0.972 196 T HN -0.080 nan 8.240 nan 0.000 0.447 197 L N 5.270 126.488 121.223 -0.008 0.000 2.356 197 L HA 0.809 5.149 4.340 -0.000 0.000 0.277 197 L C -1.253 175.639 176.870 0.036 0.000 0.996 197 L CA -0.585 54.239 54.840 -0.027 0.000 0.822 197 L CB 1.532 43.534 42.059 -0.094 0.000 1.256 197 L HN 0.415 nan 8.230 nan 0.000 0.413 198 V N 6.731 126.680 119.914 0.058 0.000 2.448 198 V HA 0.505 4.625 4.120 -0.000 0.000 0.295 198 V C -0.130 176.021 176.094 0.094 0.000 1.025 198 V CA -0.384 61.985 62.300 0.115 0.000 0.859 198 V CB 1.734 33.654 31.823 0.162 0.000 0.988 198 V HN 0.606 nan 8.190 nan 0.000 0.431 199 I N 4.744 125.395 120.570 0.135 0.000 2.354 199 I HA 0.364 4.534 4.170 -0.000 0.000 0.286 199 I C 0.501 176.674 176.117 0.092 0.000 1.007 199 I CA -0.297 61.069 61.300 0.111 0.000 1.167 199 I CB 2.006 40.091 38.000 0.142 0.000 1.320 199 I HN 0.688 nan 8.210 nan 0.000 0.458 200 T N 2.303 116.839 114.554 -0.029 0.000 2.882 200 T HA 0.390 4.740 4.350 -0.000 0.000 0.287 200 T C 0.017 174.680 174.700 -0.062 0.000 0.992 200 T CA -0.577 61.421 62.100 -0.170 0.000 1.076 200 T CB 1.696 70.357 68.868 -0.344 0.000 0.961 200 T HN 0.631 nan 8.240 nan 0.000 0.490 201 Q N 1.610 121.374 119.800 -0.060 0.000 2.227 201 Q HA 0.363 4.703 4.340 -0.000 0.000 0.332 201 Q C 1.156 177.146 176.000 -0.017 0.000 0.878 201 Q CA -0.464 55.348 55.803 0.015 0.000 1.120 201 Q CB 0.706 29.521 28.738 0.128 0.000 1.315 201 Q HN 1.217 nan 8.270 nan 0.000 0.414 202 G N 1.943 110.695 108.800 -0.079 0.000 2.634 202 G HA2 -0.471 3.489 3.960 -0.000 0.000 0.309 202 G HA3 -0.471 3.489 3.960 -0.000 0.000 0.309 202 G C 0.870 175.745 174.900 -0.042 0.000 1.265 202 G CA 0.325 45.388 45.100 -0.061 0.000 0.998 202 G HN 0.555 nan 8.290 nan 0.000 0.551 203 A N -0.197 122.618 122.820 -0.007 0.000 2.225 203 A HA 0.396 4.716 4.320 -0.000 0.000 0.215 203 A C 2.546 180.147 177.584 0.029 0.000 1.164 203 A CA 2.348 54.390 52.037 0.009 0.000 0.710 203 A CB -0.609 18.402 19.000 0.018 0.000 0.780 203 A HN 2.192 nan 8.150 nan 0.000 0.473 204 A N -1.389 121.458 122.820 0.045 0.000 2.307 204 A HA 0.497 4.817 4.320 -0.000 0.000 0.218 204 A C 1.382 179.086 177.584 0.200 0.000 1.228 204 A CA 1.073 53.179 52.037 0.114 0.000 0.857 204 A CB -0.988 18.078 19.000 0.110 0.000 0.897 204 A HN 2.013 nan 8.150 nan 0.000 0.495 205 G N -1.526 107.287 108.800 0.022 0.000 2.587 205 G HA2 0.433 4.393 3.960 -0.000 0.000 0.212 205 G HA3 0.433 4.393 3.960 -0.000 0.000 0.212 205 G C -0.176 174.579 174.900 -0.243 0.000 1.327 205 G CA -0.416 44.562 45.100 -0.204 0.000 0.898 205 G HN 1.931 nan 8.290 nan 0.000 0.551 206 A N -1.729 120.801 122.820 -0.483 0.000 2.606 206 A HA 0.733 5.053 4.320 -0.000 0.000 0.293 206 A C -1.546 175.877 177.584 -0.268 0.000 1.082 206 A CA -0.113 51.778 52.037 -0.243 0.000 0.685 206 A CB 1.053 19.905 19.000 -0.247 0.000 1.284 206 A HN 1.490 nan 8.150 nan 0.000 0.408 207 W N 0.540 121.874 121.300 0.057 0.000 2.573 207 W HA 0.611 5.271 4.660 -0.000 0.000 0.326 207 W C -0.461 176.095 176.519 0.061 0.000 1.049 207 W CA -0.374 57.036 57.345 0.108 0.000 1.220 207 W CB 1.995 31.535 29.460 0.134 0.000 1.373 207 W HN 0.584 nan 8.180 nan 0.000 0.507 208 L N 4.878 126.289 121.223 0.313 0.000 2.296 208 L HA 0.810 5.149 4.340 -0.000 0.000 0.286 208 L C -1.062 175.932 176.870 0.206 0.000 1.023 208 L CA -0.765 54.191 54.840 0.194 0.000 0.812 208 L CB 0.970 43.097 42.059 0.113 0.000 1.223 208 L HN 0.213 nan 8.230 nan 0.000 0.421 209 V N 5.539 125.531 119.914 0.130 0.000 2.925 209 V HA 0.640 4.760 4.120 -0.000 0.000 0.311 209 V C -0.069 176.043 176.094 0.031 0.000 1.104 209 V CA -0.192 62.157 62.300 0.081 0.000 0.954 209 V CB 1.728 33.575 31.823 0.039 0.000 1.022 209 V HN 0.842 nan 8.190 nan 0.000 0.427 210 Q N 0.489 120.302 119.800 0.022 0.000 7.939 210 Q HA -0.091 4.249 4.340 -0.000 0.000 0.368 210 Q C 0.797 176.803 176.000 0.010 0.000 0.944 210 Q CA 0.527 56.333 55.803 0.005 0.000 0.541 210 Q CB -0.598 28.136 28.738 -0.007 0.000 0.160 210 Q HN 0.692 nan 8.270 nan 0.000 0.900 211 E N 0.606 120.817 120.200 0.018 0.000 2.379 211 E HA 0.249 4.599 4.350 -0.000 0.000 0.209 211 E C 1.154 177.764 176.600 0.016 0.000 1.284 211 E CA 0.932 57.341 56.400 0.016 0.000 1.333 211 E CB -0.541 29.170 29.700 0.018 0.000 1.307 211 E HN 0.568 nan 8.360 nan 0.000 0.441 212 G N 0.653 109.460 108.800 0.012 0.000 2.396 212 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.242 212 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.242 212 G C 0.415 175.325 174.900 0.017 0.000 1.069 212 G CA 0.039 45.144 45.100 0.008 0.000 0.633 212 G HN 0.346 nan 8.290 nan 0.000 0.517 213 Q N 1.138 120.956 119.800 0.031 0.000 2.332 213 Q HA 0.519 4.859 4.340 -0.000 0.000 0.263 213 Q C 0.558 176.608 176.000 0.083 0.000 0.979 213 Q CA 0.426 56.261 55.803 0.053 0.000 0.885 213 Q CB 0.632 29.402 28.738 0.053 0.000 1.218 213 Q HN 0.638 nan 8.270 nan 0.000 0.405 214 R N 2.013 122.589 120.500 0.126 0.000 2.480 214 R HA 0.418 4.758 4.340 -0.000 0.000 0.306 214 R C -0.375 176.145 176.300 0.367 0.000 0.958 214 R CA -0.442 55.798 56.100 0.233 0.000 0.861 214 R CB 1.622 32.007 30.300 0.143 0.000 1.171 214 R HN 0.527 nan 8.270 nan 0.000 0.445 215 Q N 2.203 122.254 119.800 0.419 0.000 2.347 215 Q HA 0.363 4.703 4.340 -0.000 0.000 0.271 215 Q C -1.563 174.512 176.000 0.124 0.000 1.064 215 Q CA -0.757 55.200 55.803 0.256 0.000 0.800 215 Q CB 2.730 31.536 28.738 0.113 0.000 1.304 215 Q HN 0.402 nan 8.270 nan 0.000 0.438 216 F N 1.688 121.408 119.950 -0.383 0.000 2.443 216 F HA 0.556 5.083 4.527 -0.000 0.000 0.335 216 F C -1.066 174.486 175.800 -0.415 0.000 1.104 216 F CA -1.102 56.393 58.000 -0.841 0.000 1.013 216 F CB 1.102 39.324 39.000 -1.296 0.000 1.136 216 F HN 0.606 nan 8.300 nan 0.000 0.470 217 C N 10.055 128.599 119.300 -1.260 0.000 2.344 217 C HA 0.578 5.038 4.460 -0.000 0.000 0.326 217 C C -2.452 171.890 174.990 -1.079 0.000 1.201 217 C CA -2.149 56.381 59.018 -0.813 0.000 1.410 217 C CB 0.324 27.832 27.740 -0.388 0.000 2.070 217 C HN 0.697 nan 8.230 nan 0.000 0.445 218 P HA 0.244 nan 4.420 nan 0.000 0.269 218 P C -0.249 176.917 177.300 -0.225 0.000 1.215 218 P CA 0.276 63.134 63.100 -0.403 0.000 0.780 218 P CB 0.790 32.449 31.700 -0.068 0.000 0.898 219 A N 2.537 125.286 122.820 -0.118 0.000 2.366 219 A HA 0.311 4.630 4.320 -0.000 0.000 0.249 219 A C 0.036 177.610 177.584 -0.016 0.000 1.084 219 A CA -0.478 51.532 52.037 -0.046 0.000 0.794 219 A CB 0.020 19.007 19.000 -0.021 0.000 1.034 219 A HN 0.383 nan 8.150 nan 0.000 0.491 220 V N 3.212 123.130 119.914 0.007 0.000 2.406 220 V HA 0.229 4.349 4.120 -0.000 0.000 0.272 220 V C -2.016 174.089 176.094 0.017 0.000 1.043 220 V CA -1.139 61.168 62.300 0.011 0.000 0.915 220 V CB 0.655 32.490 31.823 0.019 0.000 0.988 220 V HN 0.801 nan 8.190 nan 0.000 0.466 221 P HA 0.250 nan 4.420 nan 0.000 0.259 221 P C -0.344 176.968 177.300 0.020 0.000 1.163 221 P CA 0.669 63.780 63.100 0.018 0.000 0.760 221 P CB 0.382 32.091 31.700 0.016 0.000 0.762 222 A N 2.464 125.297 122.820 0.022 0.000 2.610 222 A HA 0.501 4.821 4.320 -0.000 0.000 0.291 222 A C -1.014 176.584 177.584 0.023 0.000 1.086 222 A CA -0.762 51.289 52.037 0.024 0.000 0.677 222 A CB 1.273 20.291 19.000 0.031 0.000 1.278 222 A HN 0.472 nan 8.150 nan 0.000 0.414 223 E N 1.267 121.480 120.200 0.023 0.000 1.996 223 E HA 0.422 4.772 4.350 -0.000 0.000 0.280 223 E C 0.198 176.813 176.600 0.025 0.000 1.092 223 E CA 0.019 56.432 56.400 0.021 0.000 0.862 223 E CB 0.679 30.390 29.700 0.019 0.000 1.066 223 E HN 0.908 nan 8.360 nan 0.000 0.396 224 A N 4.748 127.582 122.820 0.024 0.000 3.076 224 A HA 0.023 4.343 4.320 -0.000 0.000 0.269 224 A C 1.072 178.671 177.584 0.025 0.000 1.916 224 A CA -0.300 51.753 52.037 0.027 0.000 1.492 224 A CB -0.799 18.216 19.000 0.025 0.000 1.000 224 A HN 0.606 nan 8.150 nan 0.000 0.615 225 L N 0.093 121.332 121.223 0.026 0.000 2.072 225 L HA 0.096 4.436 4.340 -0.000 0.000 0.205 225 L C 0.189 177.073 176.870 0.024 0.000 1.079 225 L CA 1.959 56.812 54.840 0.022 0.000 0.752 225 L CB 0.151 42.222 42.059 0.019 0.000 0.906 225 L HN 0.571 nan 8.230 nan 0.000 0.436 226 D N -2.077 118.342 120.400 0.031 0.000 2.419 226 D HA 0.092 4.732 4.640 -0.000 0.000 0.219 226 D C 0.420 176.751 176.300 0.053 0.000 1.349 226 D CA 0.529 54.550 54.000 0.036 0.000 0.964 226 D CB 0.880 41.696 40.800 0.027 0.000 1.463 226 D HN 0.145 nan 8.370 nan 0.000 0.573 227 T N -0.194 114.392 114.554 0.054 0.000 3.148 227 T HA 0.080 4.430 4.350 -0.000 0.000 0.253 227 T C 0.753 175.507 174.700 0.089 0.000 1.134 227 T CA 0.055 62.195 62.100 0.066 0.000 1.051 227 T CB -0.455 68.442 68.868 0.049 0.000 0.959 227 T HN 0.285 nan 8.240 nan 0.000 0.525 228 T N 2.532 117.142 114.554 0.093 0.000 2.866 228 T HA 0.388 4.738 4.350 -0.000 0.000 0.293 228 T C 1.505 176.334 174.700 0.214 0.000 1.005 228 T CA 0.872 63.044 62.100 0.120 0.000 1.162 228 T CB -0.049 68.875 68.868 0.092 0.000 0.968 228 T HN 0.776 nan 8.240 nan 0.000 0.530 229 G N 2.205 111.132 108.800 0.211 0.000 2.155 229 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.257 229 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.257 229 G C 1.102 176.086 174.900 0.139 0.000 0.983 229 G CA 0.340 45.591 45.100 0.252 0.000 0.676 229 G HN 1.058 nan 8.290 nan 0.000 0.528 230 A N 0.037 122.931 122.820 0.123 0.000 1.902 230 A HA 0.309 4.629 4.320 -0.000 0.000 0.217 230 A C 2.773 180.402 177.584 0.074 0.000 1.181 230 A CA 2.227 54.320 52.037 0.094 0.000 0.623 230 A CB -0.933 18.113 19.000 0.077 0.000 0.818 230 A HN 1.566 nan 8.150 nan 0.000 0.443 231 G N -0.195 108.635 108.800 0.050 0.000 2.422 231 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.218 231 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.218 231 G C 1.113 176.053 174.900 0.067 0.000 1.146 231 G CA 1.164 46.292 45.100 0.046 0.000 0.769 231 G HN 0.476 nan 8.290 nan 0.000 0.547 232 D N 0.363 120.769 120.400 0.010 0.000 2.144 232 D HA -0.069 4.571 4.640 -0.000 0.000 0.200 232 D C 2.654 178.889 176.300 -0.108 0.000 0.978 232 D CA 1.377 55.347 54.000 -0.049 0.000 0.833 232 D CB -0.505 40.236 40.800 -0.099 0.000 0.961 232 D HN 0.216 nan 8.370 nan 0.000 0.470 233 T N 0.675 115.140 114.554 -0.148 0.000 2.737 233 T HA -0.135 4.214 4.350 -0.000 0.000 0.265 233 T C 1.735 176.418 174.700 -0.029 0.000 1.038 233 T CA 0.591 62.591 62.100 -0.167 0.000 1.144 233 T CB -0.492 68.301 68.868 -0.125 0.000 0.866 233 T HN 0.110 nan 8.240 nan 0.000 0.434 234 F N 1.394 121.298 119.950 -0.076 0.000 2.095 234 F HA -0.057 4.470 4.527 -0.000 0.000 0.298 234 F C 2.091 177.869 175.800 -0.038 0.000 1.104 234 F CA 1.074 59.047 58.000 -0.046 0.000 1.232 234 F CB -0.346 38.634 39.000 -0.033 0.000 0.987 234 F HN 0.045 nan 8.300 nan 0.000 0.475 235 L N -0.156 121.186 121.223 0.199 0.000 2.017 235 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 235 L C 2.549 179.411 176.870 -0.013 0.000 1.073 235 L CA 1.604 56.509 54.840 0.109 0.000 0.745 235 L CB -0.776 41.352 42.059 0.115 0.000 0.894 235 L HN 0.213 nan 8.230 nan 0.000 0.432 236 A N -0.562 122.233 122.820 -0.042 0.000 1.877 236 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 236 A C 1.342 178.873 177.584 -0.088 0.000 1.186 236 A CA 1.313 53.311 52.037 -0.065 0.000 0.620 236 A CB -0.883 18.057 19.000 -0.099 0.000 0.822 236 A HN 0.255 nan 8.150 nan 0.000 0.443 240 A N -0.435 122.365 122.820 -0.033 0.000 1.902 240 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 240 A C 2.284 179.855 177.584 -0.022 0.000 1.181 240 A CA 2.512 54.532 52.037 -0.030 0.000 0.623 240 A CB -0.907 18.065 19.000 -0.047 0.000 0.818 240 A HN 0.529 nan 8.150 nan 0.000 0.443 241 S N -0.343 115.347 115.700 -0.017 0.000 2.359 241 S HA -0.111 4.359 4.470 -0.000 0.000 0.224 241 S C 2.203 176.824 174.600 0.034 0.000 1.035 241 S CA 1.819 60.041 58.200 0.037 0.000 1.018 241 S CB -0.534 62.751 63.200 0.141 0.000 0.876 241 S HN 0.863 nan 8.310 nan 0.000 0.448 242 A N 1.373 124.201 122.820 0.012 0.000 1.902 242 A HA 0.031 4.351 4.320 -0.000 0.000 0.217 242 A C 2.264 179.855 177.584 0.012 0.000 1.181 242 A CA 1.541 53.584 52.037 0.010 0.000 0.623 242 A CB -0.859 18.144 19.000 0.004 0.000 0.818 242 A HN 0.581 nan 8.150 nan 0.000 0.443 243 L N -0.712 120.517 121.223 0.010 0.000 2.017 243 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 243 L C 2.532 179.407 176.870 0.008 0.000 1.073 243 L CA 1.262 56.109 54.840 0.011 0.000 0.745 243 L CB -0.581 41.484 42.059 0.010 0.000 0.894 243 L HN 0.368 nan 8.230 nan 0.000 0.432 244 L N -0.677 120.547 121.223 0.003 0.000 2.191 244 L HA -0.168 4.171 4.340 -0.000 0.000 0.212 244 L C 2.266 179.140 176.870 0.006 0.000 1.103 244 L CA 1.103 55.942 54.840 -0.001 0.000 0.769 244 L CB -0.346 41.706 42.059 -0.013 0.000 0.908 244 L HN 0.219 nan 8.230 nan 0.000 0.438 245 R N -0.379 120.129 120.500 0.014 0.000 2.362 245 R HA 0.177 4.516 4.340 -0.000 0.000 0.227 245 R C 1.144 177.452 176.300 0.012 0.000 0.905 245 R CA 0.512 56.622 56.100 0.016 0.000 1.067 245 R CB 0.489 30.804 30.300 0.026 0.000 1.078 245 R HN 0.338 nan 8.270 nan 0.000 0.516 246 G N 1.519 110.326 108.800 0.012 0.000 2.198 246 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.260 246 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.260 246 G C 0.191 175.098 174.900 0.012 0.000 1.025 246 G CA 0.595 45.702 45.100 0.012 0.000 0.769 246 G HN 0.279 nan 8.290 nan 0.000 0.507 247 V N -3.927 115.994 119.914 0.011 0.000 3.155 247 V HA 0.995 5.115 4.120 -0.000 0.000 0.313 247 V C 0.611 176.711 176.094 0.011 0.000 1.162 247 V CA -0.765 61.541 62.300 0.010 0.000 1.048 247 V CB 1.454 33.281 31.823 0.006 0.000 1.092 247 V HN 1.691 nan 8.190 nan 0.000 0.447 248 A N 1.519 124.346 122.820 0.011 0.000 2.351 248 A HA 0.703 5.023 4.320 -0.000 0.000 0.257 248 A C -2.179 175.411 177.584 0.009 0.000 1.087 248 A CA -1.426 50.619 52.037 0.013 0.000 0.798 248 A CB -0.652 18.357 19.000 0.014 0.000 1.033 248 A HN 0.862 nan 8.150 nan 0.000 0.488 249 P HA 0.054 nan 4.420 nan 0.000 0.261 249 P C -0.997 176.303 177.300 -0.001 0.000 1.173 249 P CA 0.513 63.614 63.100 0.002 0.000 0.760 249 P CB 0.369 32.077 31.700 0.014 0.000 0.783 250 D N 1.532 121.920 120.400 -0.020 0.000 2.758 250 D HA 0.388 5.028 4.640 -0.000 0.000 0.279 250 D C 1.062 177.332 176.300 -0.050 0.000 1.111 250 D CA -0.853 53.133 54.000 -0.024 0.000 1.109 250 D CB 0.099 40.883 40.800 -0.026 0.000 1.428 250 D HN 0.168 nan 8.370 nan 0.000 0.586 251 A N -0.354 122.434 122.820 -0.053 0.000 1.908 251 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 251 A C 2.028 179.526 177.584 -0.143 0.000 1.181 251 A CA 1.978 53.966 52.037 -0.081 0.000 0.627 251 A CB -0.938 18.023 19.000 -0.065 0.000 0.818 251 A HN 0.481 nan 8.150 nan 0.000 0.445 252 L N -0.439 120.682 121.223 -0.170 0.000 2.141 252 L HA -0.006 4.334 4.340 -0.000 0.000 0.209 252 L C 2.634 179.268 176.870 -0.395 0.000 1.094 252 L CA 1.965 56.617 54.840 -0.313 0.000 0.763 252 L CB -0.745 41.144 42.059 -0.282 0.000 0.908 252 L HN 0.347 nan 8.230 nan 0.000 0.437 253 A N -0.691 122.005 122.820 -0.207 0.000 1.902 253 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 253 A C 2.128 179.584 177.584 -0.214 0.000 1.181 253 A CA 1.991 53.941 52.037 -0.144 0.000 0.623 253 A CB -0.823 18.125 19.000 -0.086 0.000 0.818 253 A HN 0.423 nan 8.150 nan 0.000 0.443 254 L N -0.536 120.567 121.223 -0.200 0.000 2.141 254 L HA -0.069 4.271 4.340 -0.000 0.000 0.209 254 L C 2.930 179.679 176.870 -0.202 0.000 1.094 254 L CA 1.616 56.327 54.840 -0.215 0.000 0.763 254 L CB -0.662 41.370 42.059 -0.044 0.000 0.908 254 L HN 0.388 nan 8.230 nan 0.000 0.437 255 A N -1.354 121.343 122.820 -0.205 0.000 1.898 255 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 255 A C 2.194 179.717 177.584 -0.102 0.000 1.181 255 A CA 1.408 53.343 52.037 -0.169 0.000 0.620 255 A CB -0.688 18.180 19.000 -0.219 0.000 0.819 255 A HN 0.435 nan 8.150 nan 0.000 0.442 256 H N -0.069 118.920 119.070 -0.136 0.000 2.353 256 H HA -0.024 4.532 4.556 -0.000 0.000 0.300 256 H C 2.539 177.759 175.328 -0.179 0.000 1.090 256 H CA 1.295 57.264 56.048 -0.131 0.000 1.327 256 H CB -0.770 28.916 29.762 -0.127 0.000 1.383 256 H HN 0.501 nan 8.280 nan 0.000 0.508 257 A N 0.432 123.135 122.820 -0.195 0.000 1.902 257 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 257 A C 2.696 180.161 177.584 -0.199 0.000 1.181 257 A CA 1.866 53.633 52.037 -0.450 0.000 0.623 257 A CB -0.599 17.630 19.000 -1.284 0.000 0.818 257 A HN 0.381 nan 8.150 nan 0.000 0.443 258 S N -0.882 114.791 115.700 -0.045 0.000 2.382 258 S HA -0.149 4.321 4.470 -0.000 0.000 0.228 258 S C 2.055 176.704 174.600 0.081 0.000 1.027 258 S CA 1.332 59.630 58.200 0.164 0.000 0.991 258 S CB -0.299 62.968 63.200 0.112 0.000 0.823 258 S HN 0.632 nan 8.310 nan 0.000 0.469 259 R N 0.951 121.472 120.500 0.035 0.000 2.092 259 R HA -0.014 4.326 4.340 -0.000 0.000 0.231 259 R C 2.387 178.706 176.300 0.031 0.000 1.119 259 R CA 1.187 57.307 56.100 0.034 0.000 0.970 259 R CB -0.358 29.965 30.300 0.039 0.000 0.864 259 R HN 0.406 nan 8.270 nan 0.000 0.440 260 A N 0.450 123.280 122.820 0.015 0.000 1.897 260 A HA -0.024 4.296 4.320 -0.000 0.000 0.215 260 A C 2.275 179.887 177.584 0.047 0.000 1.181 260 A CA 1.394 53.438 52.037 0.011 0.000 0.620 260 A CB -0.612 18.368 19.000 -0.032 0.000 0.821 260 A HN 0.468 nan 8.150 nan 0.000 0.443 261 A N -0.040 122.828 122.820 0.079 0.000 1.972 261 A HA 0.167 4.487 4.320 -0.000 0.000 0.219 261 A C 2.434 180.076 177.584 0.096 0.000 1.169 261 A CA 1.915 54.022 52.037 0.117 0.000 0.635 261 A CB -0.894 18.232 19.000 0.210 0.000 0.810 261 A HN 1.037 nan 8.150 nan 0.000 0.446 262 A N -0.045 122.822 122.820 0.080 0.000 1.972 262 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 262 A C 2.081 179.701 177.584 0.060 0.000 1.169 262 A CA 1.506 53.580 52.037 0.061 0.000 0.635 262 A CB -0.551 18.477 19.000 0.047 0.000 0.810 262 A HN 0.525 nan 8.150 nan 0.000 0.446 263 I N -0.865 119.743 120.570 0.063 0.000 2.202 263 I HA -0.194 3.975 4.170 -0.000 0.000 0.242 263 I C 2.579 178.751 176.117 0.091 0.000 1.091 263 I CA 1.685 63.025 61.300 0.066 0.000 1.368 263 I CB -0.725 37.313 38.000 0.062 0.000 1.058 263 I HN 0.222 nan 8.210 nan 0.000 0.410 264 T N 0.658 115.289 114.554 0.128 0.000 2.720 264 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 264 T C 1.977 176.755 174.700 0.131 0.000 1.037 264 T CA 1.318 63.530 62.100 0.187 0.000 1.144 264 T CB -0.283 68.743 68.868 0.262 0.000 0.864 264 T HN 0.108 nan 8.240 nan 0.000 0.444 265 V N 2.150 122.124 119.914 0.100 0.000 2.490 265 V HA -0.138 3.982 4.120 -0.000 0.000 0.250 265 V C 2.683 178.811 176.094 0.056 0.000 1.061 265 V CA 1.869 64.213 62.300 0.074 0.000 1.064 265 V CB -0.789 31.070 31.823 0.060 0.000 0.670 265 V HN 0.662 nan 8.190 nan 0.000 0.461 266 S N -0.463 115.269 115.700 0.053 0.000 2.522 266 S HA 0.069 4.538 4.470 -0.000 0.000 0.227 266 S C 0.925 175.543 174.600 0.031 0.000 0.986 266 S CA 0.052 58.275 58.200 0.038 0.000 0.929 266 S CB 0.002 63.222 63.200 0.035 0.000 0.769 266 S HN 0.610 nan 8.310 nan 0.000 0.529 267 R N 0.432 120.954 120.500 0.036 0.000 2.778 267 R HA 0.579 4.919 4.340 -0.000 0.000 0.277 267 R C -0.669 175.636 176.300 0.008 0.000 0.977 267 R CA -0.846 55.265 56.100 0.018 0.000 0.950 267 R CB 1.272 31.581 30.300 0.015 0.000 1.165 267 R HN 0.169 nan 8.270 nan 0.000 0.474 268 R N 0.552 121.046 120.500 -0.010 0.000 2.410 268 R HA 0.518 4.858 4.340 -0.000 0.000 0.288 268 R C 0.282 176.550 176.300 -0.053 0.000 1.051 268 R CA 0.340 56.428 56.100 -0.018 0.000 1.021 268 R CB 1.393 31.684 30.300 -0.014 0.000 1.032 268 R HN 0.895 nan 8.270 nan 0.000 0.481 269 G N 0.521 109.286 108.800 -0.058 0.000 2.512 269 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.210 269 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.210 269 G C 0.277 175.043 174.900 -0.223 0.000 1.295 269 G CA -0.167 44.870 45.100 -0.105 0.000 0.934 269 G HN 0.646 nan 8.290 nan 0.000 0.554 270 T N -2.684 111.651 114.554 -0.365 0.000 3.330 270 T HA 0.454 4.804 4.350 -0.000 0.000 0.185 270 T C 2.185 176.081 174.700 -1.339 0.000 0.874 270 T CA 1.175 62.768 62.100 -0.844 0.000 1.268 270 T CB -0.414 68.255 68.868 -0.331 0.000 1.866 270 T HN 0.845 nan 8.240 nan 0.000 0.395 271 L N 2.885 123.710 121.223 -0.663 0.000 2.081 271 L HA -0.026 4.314 4.340 -0.000 0.000 0.212 271 L C 2.923 179.633 176.870 -0.267 0.000 1.080 271 L CA 2.209 56.833 54.840 -0.360 0.000 0.754 271 L CB -0.970 41.026 42.059 -0.105 0.000 0.893 271 L HN 0.753 nan 8.230 nan 0.000 0.433 272 S N -2.051 113.508 115.700 -0.235 0.000 2.562 272 S HA 0.141 4.611 4.470 -0.000 0.000 0.221 272 S C 1.767 176.288 174.600 -0.132 0.000 0.975 272 S CA 0.440 58.560 58.200 -0.133 0.000 0.918 272 S CB -0.040 63.111 63.200 -0.082 0.000 0.772 272 S HN 0.291 nan 8.310 nan 0.000 0.531 273 A N 0.556 123.232 122.820 -0.240 0.000 2.055 273 A HA 0.507 4.827 4.320 -0.000 0.000 0.205 273 A C 0.362 177.960 177.584 0.023 0.000 1.235 273 A CA -0.311 51.652 52.037 -0.123 0.000 0.822 273 A CB -0.339 18.581 19.000 -0.133 0.000 0.903 273 A HN 0.406 nan 8.150 nan 0.000 0.473 274 F N 1.645 121.606 119.950 0.019 0.000 2.589 274 F HA 0.251 4.778 4.527 -0.000 0.000 0.352 274 F C -1.733 174.071 175.800 0.007 0.000 1.168 274 F CA -2.543 55.467 58.000 0.016 0.000 1.353 274 F CB -0.414 38.595 39.000 0.015 0.000 1.116 274 F HN 0.087 nan 8.300 nan 0.000 0.608 275 P HA 0.131 nan 4.420 nan 0.000 0.269 275 P C -0.026 177.327 177.300 0.088 0.000 1.209 275 P CA -0.165 62.996 63.100 0.102 0.000 0.776 275 P CB 0.553 32.285 31.700 0.055 0.000 0.876 276 G N 1.074 109.905 108.800 0.052 0.000 2.504 276 G HA2 0.205 4.164 3.960 -0.000 0.000 0.288 276 G HA3 0.205 4.164 3.960 -0.000 0.000 0.288 276 G C 1.111 176.020 174.900 0.015 0.000 1.182 276 G CA -0.438 44.683 45.100 0.036 0.000 0.894 276 G HN 0.400 nan 8.290 nan 0.000 0.521 277 S N -0.155 115.549 115.700 0.008 0.000 2.372 277 S HA -0.176 4.294 4.470 -0.000 0.000 0.227 277 S C 2.457 177.048 174.600 -0.015 0.000 1.044 277 S CA 1.374 59.570 58.200 -0.007 0.000 1.050 277 S CB -0.204 62.991 63.200 -0.008 0.000 0.901 277 S HN 0.594 nan 8.310 nan 0.000 0.447 278 R N 0.702 121.195 120.500 -0.011 0.000 2.115 278 R HA -0.010 4.330 4.340 -0.000 0.000 0.230 278 R C 2.310 178.599 176.300 -0.019 0.000 1.111 278 R CA 1.102 57.193 56.100 -0.016 0.000 0.976 278 R CB -0.209 30.084 30.300 -0.011 0.000 0.870 278 R HN 0.541 nan 8.270 nan 0.000 0.445 279 E N 0.638 120.831 120.200 -0.012 0.000 2.106 279 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 279 E C 2.012 178.594 176.600 -0.029 0.000 0.984 279 E CA 0.899 57.291 56.400 -0.012 0.000 0.806 279 E CB -0.016 29.686 29.700 0.003 0.000 0.750 279 E HN 0.283 nan 8.360 nan 0.000 0.458 280 L N 0.569 121.772 121.223 -0.034 0.000 2.072 280 L HA -0.125 4.215 4.340 -0.000 0.000 0.205 280 L C 2.607 179.425 176.870 -0.087 0.000 1.079 280 L CA 0.853 55.657 54.840 -0.061 0.000 0.752 280 L CB -0.446 41.581 42.059 -0.053 0.000 0.906 280 L HN 0.123 nan 8.230 nan 0.000 0.436 281 A N 0.286 123.067 122.820 -0.065 0.000 1.883 281 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 281 A C 2.543 180.079 177.584 -0.080 0.000 1.186 281 A CA 2.061 54.057 52.037 -0.069 0.000 0.624 281 A CB -0.873 18.099 19.000 -0.046 0.000 0.822 281 A HN 0.409 nan 8.150 nan 0.000 0.444 282 A N 0.136 122.920 122.820 -0.061 0.000 1.883 282 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 282 A C 2.146 179.685 177.584 -0.075 0.000 1.186 282 A CA 1.991 53.995 52.037 -0.054 0.000 0.624 282 A CB -0.833 18.147 19.000 -0.033 0.000 0.822 282 A HN 1.153 nan 8.150 nan 0.000 0.444 283 L N -1.913 119.252 121.223 -0.096 0.000 2.156 283 L HA 0.107 4.447 4.340 -0.000 0.000 0.208 283 L C 1.935 178.615 176.870 -0.317 0.000 1.095 283 L CA 1.416 56.184 54.840 -0.120 0.000 0.770 283 L CB -0.864 41.147 42.059 -0.080 0.000 0.914 283 L HN 0.221 nan 8.230 nan 0.000 0.439 284 L N -0.365 120.616 121.223 -0.403 0.000 2.465 284 L HA 0.015 4.355 4.340 -0.000 0.000 0.224 284 L C 1.441 178.072 176.870 -0.398 0.000 1.145 284 L CA 0.420 54.850 54.840 -0.684 0.000 0.834 284 L CB -0.639 41.197 42.059 -0.371 0.000 0.944 284 L HN 0.359 nan 8.230 nan 0.000 0.451 285 T N 0.000 114.438 114.554 -0.193 0.000 3.816 285 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 285 T CA 0.000 62.058 62.100 -0.069 0.000 1.349 285 T CB 0.000 68.838 68.868 -0.050 0.000 0.612 285 T HN 0.000 nan 8.240 nan 0.000 0.658