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 2vjq_1_D DATA FIRST_RESID 2 DATA SEQUENCE TKPLDGINVL DFTHVQAGPA CTQMMGFLGA NVIKIERRGS GDMTRGQLQD DATA SEQUENCE KPNVDSLYFT MFNCNKRSIE LDMKTPEGKE LLEQMIKKAD VMVENFGPGA DATA SEQUENCE LDRMGFTWEY IQELNPRVIL ASVKGYAEGH ANEHLKVYEN VAQCSGGAAA DATA SEQUENCE TTGFWDGPPT VSGAALGDSN SGMHLMIGIL AALEIRHKTG RGQKVAVAMQ DATA SEQUENCE DAVLNLVRIK LRDQQRLERT GILAEYPQAQ PNFAFDRDGN PLSFDNITSV DATA SEQUENCE PRGGNAGGGG QPGWMLKCKG WETDADSYVY FTIAANMWPQ ICDMIDKPEW DATA SEQUENCE KDDPAYNTFE GRVDKLMDIF SFIETKFADK DKFEVTEWAA QYGIPCGPVM DATA SEQUENCE SMKELAHDPS LQKVGTVVEV VDEIRGNHLT VGAPFKFSGF QPEITRAPLL DATA SEQUENCE GEHTDEVLKE LGLDDAKIKE LHAKQVV 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.536 174.700 -0.274 0.000 1.109 2 T CA 0.000 62.029 62.100 -0.118 0.000 1.349 2 T CB 0.000 68.809 68.868 -0.098 0.000 0.612 3 K N 2.706 122.866 120.400 -0.400 0.000 2.156 3 K HA 0.522 4.841 4.320 -0.002 0.000 0.254 3 K C -2.039 174.192 176.600 -0.615 0.000 0.950 3 K CA -2.606 53.182 56.287 -0.832 0.000 0.849 3 K CB 1.647 33.737 32.500 -0.683 0.000 1.100 3 K HN 0.213 nan 8.250 nan 0.000 0.434 4 P HA -0.175 nan 4.420 nan 0.000 0.216 4 P C 0.492 177.647 177.300 -0.241 0.000 1.154 4 P CA 1.439 64.296 63.100 -0.405 0.000 0.865 4 P CB 0.209 31.670 31.700 -0.399 0.000 0.789 5 L N -1.899 119.185 121.223 -0.231 0.000 2.818 5 L HA 0.194 4.533 4.340 -0.002 0.000 0.243 5 L C 0.096 176.897 176.870 -0.114 0.000 1.185 5 L CA -0.428 54.333 54.840 -0.131 0.000 0.988 5 L CB -0.421 41.580 42.059 -0.096 0.000 1.292 5 L HN -0.135 nan 8.230 nan 0.000 0.519 6 D N 1.527 121.841 120.400 -0.144 0.000 2.533 6 D HA 0.184 4.822 4.640 -0.002 0.000 0.236 6 D C 1.320 177.578 176.300 -0.071 0.000 1.137 6 D CA 1.576 55.513 54.000 -0.105 0.000 0.867 6 D CB 1.269 41.998 40.800 -0.118 0.000 1.170 6 D HN 0.358 nan 8.370 nan 0.000 0.474 7 G N 2.356 111.124 108.800 -0.053 0.000 2.225 7 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.254 7 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.254 7 G C 0.426 175.305 174.900 -0.036 0.000 0.988 7 G CA -0.346 44.731 45.100 -0.039 0.000 0.625 7 G HN 0.499 nan 8.290 nan 0.000 0.527 8 I N 1.923 122.468 120.570 -0.042 0.000 2.379 8 I HA 0.205 4.374 4.170 -0.002 0.000 0.290 8 I C 0.223 176.319 176.117 -0.035 0.000 1.063 8 I CA -0.729 60.549 61.300 -0.037 0.000 1.351 8 I CB 0.791 38.767 38.000 -0.040 0.000 1.410 8 I HN 0.162 nan 8.210 nan 0.000 0.505 9 N N 7.221 125.903 118.700 -0.030 0.000 2.414 9 N HA 0.207 4.946 4.740 -0.002 0.000 0.256 9 N C -1.062 174.431 175.510 -0.028 0.000 1.029 9 N CA -0.230 52.801 53.050 -0.031 0.000 0.948 9 N CB 1.355 39.826 38.487 -0.027 0.000 1.102 9 N HN 0.233 nan 8.380 nan 0.000 0.496 10 V N 4.536 124.428 119.914 -0.036 0.000 2.350 10 V HA 0.283 4.402 4.120 -0.002 0.000 0.276 10 V C 0.218 176.279 176.094 -0.055 0.000 1.028 10 V CA -0.918 61.363 62.300 -0.033 0.000 0.860 10 V CB 1.214 33.016 31.823 -0.035 0.000 0.990 10 V HN 0.479 nan 8.190 nan 0.000 0.453 11 L N 4.811 126.007 121.223 -0.045 0.000 2.268 11 L HA 0.492 4.830 4.340 -0.002 0.000 0.289 11 L C -0.225 176.552 176.870 -0.154 0.000 1.064 11 L CA 0.277 55.040 54.840 -0.127 0.000 0.824 11 L CB 0.674 42.688 42.059 -0.074 0.000 1.202 11 L HN 0.675 nan 8.230 nan 0.000 0.433 12 D N 3.772 124.023 120.400 -0.247 0.000 2.427 12 D HA 0.174 4.812 4.640 -0.002 0.000 0.226 12 D C 0.209 176.370 176.300 -0.231 0.000 1.076 12 D CA -0.171 53.743 54.000 -0.143 0.000 0.849 12 D CB 0.423 41.169 40.800 -0.090 0.000 1.052 12 D HN 0.376 nan 8.370 nan 0.000 0.515 13 F N 0.989 120.915 119.950 -0.040 0.000 2.765 13 F HA 0.081 4.607 4.527 -0.002 0.000 0.302 13 F C 1.609 177.316 175.800 -0.156 0.000 1.111 13 F CA -0.221 57.746 58.000 -0.054 0.000 1.359 13 F CB -0.175 38.812 39.000 -0.022 0.000 1.097 13 F HN 0.199 nan 8.300 nan 0.000 0.577 14 T N -0.451 114.126 114.554 0.038 0.000 2.860 14 T HA 0.304 4.653 4.350 -0.002 0.000 0.299 14 T C -0.259 174.508 174.700 0.110 0.000 1.045 14 T CA -0.332 61.769 62.100 0.002 0.000 1.071 14 T CB 0.945 69.790 68.868 -0.038 0.000 0.985 14 T HN 0.390 nan 8.240 nan 0.000 0.537 15 H N -0.886 118.113 119.070 -0.120 0.000 2.960 15 H HA 0.628 5.183 4.556 -0.002 0.000 0.323 15 H C 0.301 175.561 175.328 -0.113 0.000 1.326 15 H CA -0.511 55.488 56.048 -0.081 0.000 1.124 15 H CB 0.400 30.141 29.762 -0.035 0.000 1.853 15 H HN 0.735 nan 8.280 nan 0.000 0.536 16 V N -0.888 118.905 119.914 -0.202 0.000 0.690 16 V HA -0.399 3.719 4.120 -0.002 0.000 0.092 16 V C 1.594 177.429 176.094 -0.432 0.000 0.788 16 V CA 2.346 64.434 62.300 -0.353 0.000 3.100 16 V CB -1.795 29.864 31.823 -0.273 0.000 0.194 16 V HN 1.031 nan 8.190 nan 0.000 0.098 17 Q N -1.006 118.594 119.800 -0.334 0.000 2.619 17 Q HA 0.414 4.753 4.340 -0.002 0.000 0.230 17 Q C 1.955 177.874 176.000 -0.135 0.000 0.871 17 Q CA 1.003 56.573 55.803 -0.388 0.000 0.934 17 Q CB 0.508 29.072 28.738 -0.291 0.000 1.183 17 Q HN 0.964 nan 8.270 nan 0.000 0.631 18 A N 0.896 123.664 122.820 -0.086 0.000 1.845 18 A HA -0.090 4.229 4.320 -0.002 0.000 0.215 18 A C 2.141 179.711 177.584 -0.023 0.000 1.195 18 A CA 1.925 53.945 52.037 -0.028 0.000 0.616 18 A CB -1.517 17.450 19.000 -0.055 0.000 0.832 18 A HN 0.569 nan 8.150 nan 0.000 0.443 19 G N -0.087 108.669 108.800 -0.073 0.000 2.459 19 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.217 19 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.217 19 G C -0.313 174.572 174.900 -0.026 0.000 1.183 19 G CA 1.342 46.406 45.100 -0.060 0.000 0.776 19 G HN 0.506 nan 8.290 nan 0.000 0.552 20 P HA 0.015 nan 4.420 nan 0.000 0.220 20 P C 2.072 179.421 177.300 0.082 0.000 1.148 20 P CA 1.676 64.784 63.100 0.013 0.000 0.803 20 P CB -0.078 31.621 31.700 -0.002 0.000 0.782 21 A N -0.888 122.040 122.820 0.180 0.000 1.902 21 A HA -0.258 4.061 4.320 -0.002 0.000 0.217 21 A C 2.467 180.064 177.584 0.021 0.000 1.181 21 A CA 1.803 53.948 52.037 0.179 0.000 0.623 21 A CB -1.823 17.346 19.000 0.282 0.000 0.818 21 A HN 0.297 nan 8.150 nan 0.000 0.443 22 C N -0.084 119.232 119.300 0.026 0.000 2.413 22 C HA -0.153 4.306 4.460 -0.002 0.000 0.278 22 C C 3.262 178.231 174.990 -0.034 0.000 1.224 22 C CA 2.585 61.606 59.018 0.005 0.000 1.732 22 C CB -1.446 26.299 27.740 0.009 0.000 2.050 22 C HN 0.751 nan 8.230 nan 0.000 0.463 23 T N -1.302 113.224 114.554 -0.045 0.000 2.821 23 T HA -0.230 4.118 4.350 -0.002 0.000 0.267 23 T C 1.887 176.509 174.700 -0.130 0.000 1.046 23 T CA 1.862 63.922 62.100 -0.066 0.000 1.139 23 T CB -0.726 68.112 68.868 -0.051 0.000 0.871 23 T HN 0.812 nan 8.240 nan 0.000 0.454 24 Q N -0.011 119.673 119.800 -0.193 0.000 2.061 24 Q HA -0.140 4.199 4.340 -0.002 0.000 0.204 24 Q C 2.336 177.955 176.000 -0.636 0.000 0.984 24 Q CA 1.724 57.278 55.803 -0.414 0.000 0.846 24 Q CB -0.275 28.174 28.738 -0.481 0.000 0.902 24 Q HN 0.483 nan 8.270 nan 0.000 0.421 25 M N -0.134 119.212 119.600 -0.424 0.000 2.229 25 M HA -0.081 4.397 4.480 -0.002 0.000 0.264 25 M C 1.792 178.083 176.300 -0.016 0.000 1.063 25 M CA 1.564 56.722 55.300 -0.237 0.000 1.114 25 M CB -0.055 32.557 32.600 0.020 0.000 1.387 25 M HN 0.293 nan 8.290 nan 0.000 0.420 26 M N -1.216 118.360 119.600 -0.040 0.000 2.159 26 M HA -0.081 4.398 4.480 -0.002 0.000 0.263 26 M C 2.119 178.418 176.300 -0.001 0.000 1.063 26 M CA 1.612 56.907 55.300 -0.008 0.000 1.110 26 M CB -1.085 31.498 32.600 -0.028 0.000 1.374 26 M HN 0.487 nan 8.290 nan 0.000 0.411 27 G N 0.183 108.959 108.800 -0.040 0.000 2.421 27 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.216 27 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.216 27 G C 1.155 176.167 174.900 0.187 0.000 1.171 27 G CA 0.531 45.643 45.100 0.019 0.000 0.775 27 G HN 0.274 nan 8.290 nan 0.000 0.543 28 F N 0.867 120.846 119.950 0.048 0.000 2.202 28 F HA 0.082 4.607 4.527 -0.002 0.000 0.301 28 F C 2.357 178.235 175.800 0.129 0.000 1.082 28 F CA 0.170 58.222 58.000 0.088 0.000 1.313 28 F CB -0.642 38.426 39.000 0.113 0.000 1.024 28 F HN 0.062 nan 8.300 nan 0.000 0.495 29 L N -0.947 120.443 121.223 0.279 0.000 2.627 29 L HA 0.253 4.592 4.340 -0.002 0.000 0.232 29 L C 1.596 178.397 176.870 -0.115 0.000 1.150 29 L CA 0.746 55.639 54.840 0.089 0.000 0.917 29 L CB -0.762 41.328 42.059 0.051 0.000 1.104 29 L HN 0.391 nan 8.230 nan 0.000 0.445 30 G N -0.255 108.528 108.800 -0.029 0.000 2.184 30 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.206 30 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.206 30 G C 0.455 175.321 174.900 -0.057 0.000 0.995 30 G CA -0.120 44.934 45.100 -0.077 0.000 0.651 30 G HN 0.457 nan 8.290 nan 0.000 0.511 31 A N 0.136 122.932 122.820 -0.039 0.000 2.466 31 A HA 0.510 4.829 4.320 -0.002 0.000 0.238 31 A C 0.639 178.201 177.584 -0.036 0.000 1.074 31 A CA 0.661 52.674 52.037 -0.041 0.000 0.774 31 A CB 0.143 19.120 19.000 -0.037 0.000 1.015 31 A HN 0.800 nan 8.150 nan 0.000 0.498 32 N N 2.094 120.769 118.700 -0.041 0.000 2.602 32 N HA 0.314 5.053 4.740 -0.002 0.000 0.238 32 N C -1.163 174.316 175.510 -0.053 0.000 1.084 32 N CA -0.406 52.617 53.050 -0.046 0.000 0.952 32 N CB 0.371 38.832 38.487 -0.043 0.000 1.244 32 N HN 0.298 nan 8.380 nan 0.000 0.512 33 V N 5.479 125.358 119.914 -0.058 0.000 2.364 33 V HA 0.320 4.439 4.120 -0.002 0.000 0.272 33 V C 0.448 176.494 176.094 -0.080 0.000 1.036 33 V CA -0.479 61.781 62.300 -0.065 0.000 0.880 33 V CB 0.924 32.709 31.823 -0.062 0.000 0.991 33 V HN 0.534 nan 8.190 nan 0.000 0.460 34 I N 5.182 125.699 120.570 -0.088 0.000 2.330 34 I HA 0.358 4.527 4.170 -0.002 0.000 0.286 34 I C 0.334 176.380 176.117 -0.118 0.000 1.025 34 I CA -0.366 60.876 61.300 -0.096 0.000 1.197 34 I CB 1.102 39.043 38.000 -0.097 0.000 1.358 34 I HN 0.524 nan 8.210 nan 0.000 0.467 35 K N 7.267 127.621 120.400 -0.077 0.000 2.284 35 K HA 0.322 4.641 4.320 -0.002 0.000 0.287 35 K C -0.469 176.083 176.600 -0.079 0.000 1.081 35 K CA -0.645 55.602 56.287 -0.066 0.000 0.910 35 K CB 0.587 33.097 32.500 0.016 0.000 1.088 35 K HN 0.446 nan 8.250 nan 0.000 0.478 36 I N 4.898 125.362 120.570 -0.178 0.000 2.363 36 I HA 0.119 4.288 4.170 -0.002 0.000 0.292 36 I C 0.295 176.388 176.117 -0.041 0.000 1.075 36 I CA 0.159 61.359 61.300 -0.168 0.000 1.333 36 I CB 0.511 38.276 38.000 -0.393 0.000 1.415 36 I HN 0.638 nan 8.210 nan 0.000 0.502 37 E N 5.437 125.636 120.200 -0.001 0.000 2.227 37 E HA 0.387 4.736 4.350 -0.002 0.000 0.268 37 E C -0.147 176.467 176.600 0.024 0.000 0.907 37 E CA -1.083 55.333 56.400 0.026 0.000 0.786 37 E CB 2.430 32.146 29.700 0.028 0.000 1.191 37 E HN 0.346 nan 8.360 nan 0.000 0.411 38 R N 2.558 123.074 120.500 0.026 0.000 2.449 38 R HA 0.044 4.383 4.340 -0.002 0.000 0.296 38 R C -0.005 176.297 176.300 0.003 0.000 1.047 38 R CA -0.043 56.069 56.100 0.019 0.000 1.018 38 R CB 0.367 30.673 30.300 0.010 0.000 0.962 38 R HN 0.463 nan 8.270 nan 0.000 0.428 39 R N 2.154 122.654 120.500 0.001 0.000 2.523 39 R HA -0.139 4.200 4.340 -0.002 0.000 0.281 39 R C 1.009 177.305 176.300 -0.007 0.000 0.969 39 R CA 1.698 57.795 56.100 -0.006 0.000 1.093 39 R CB 0.171 30.466 30.300 -0.008 0.000 0.917 39 R HN 1.035 nan 8.270 nan 0.000 0.408 40 G N 1.143 109.938 108.800 -0.009 0.000 2.268 40 G HA2 -0.368 3.590 3.960 -0.002 0.000 0.240 40 G HA3 -0.368 3.590 3.960 -0.002 0.000 0.240 40 G C 0.596 175.484 174.900 -0.020 0.000 1.010 40 G CA 0.593 45.686 45.100 -0.011 0.000 0.618 40 G HN 0.690 nan 8.290 nan 0.000 0.516 41 S N -1.042 114.643 115.700 -0.024 0.000 3.186 41 S HA 0.567 5.036 4.470 -0.002 0.000 0.253 41 S C 2.036 176.607 174.600 -0.048 0.000 1.071 41 S CA 1.408 59.588 58.200 -0.033 0.000 0.796 41 S CB 0.652 63.839 63.200 -0.022 0.000 0.818 41 S HN 2.518 nan 8.310 nan 0.000 0.498 42 G N 2.262 111.042 108.800 -0.034 0.000 2.645 42 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.239 42 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.239 42 G C -0.846 174.040 174.900 -0.023 0.000 1.331 42 G CA -0.017 45.064 45.100 -0.032 0.000 0.890 42 G HN 0.615 nan 8.290 nan 0.000 0.572 43 D N 1.137 121.542 120.400 0.008 0.000 2.487 43 D HA 0.200 4.838 4.640 -0.002 0.000 0.243 43 D C 2.103 178.410 176.300 0.011 0.000 1.154 43 D CA 0.467 54.507 54.000 0.066 0.000 0.876 43 D CB 0.468 41.383 40.800 0.192 0.000 1.161 43 D HN 0.608 nan 8.370 nan 0.000 0.478 44 M N 1.977 121.592 119.600 0.024 0.000 2.358 44 M HA -0.153 4.326 4.480 -0.002 0.000 0.264 44 M C 1.566 177.833 176.300 -0.056 0.000 1.064 44 M CA 1.555 56.847 55.300 -0.014 0.000 1.093 44 M CB -0.759 31.846 32.600 0.008 0.000 1.401 44 M HN 0.308 nan 8.290 nan 0.000 0.440 45 T N -1.156 113.339 114.554 -0.097 0.000 2.881 45 T HA -0.068 4.281 4.350 -0.002 0.000 0.270 45 T C 1.829 176.547 174.700 0.030 0.000 1.068 45 T CA 1.288 63.292 62.100 -0.160 0.000 1.131 45 T CB -0.492 68.149 68.868 -0.377 0.000 0.871 45 T HN 0.555 nan 8.240 nan 0.000 0.479 46 R N 1.054 121.540 120.500 -0.023 0.000 2.103 46 R HA -0.022 4.316 4.340 -0.002 0.000 0.242 46 R C 2.633 178.896 176.300 -0.063 0.000 1.142 46 R CA 1.557 57.557 56.100 -0.167 0.000 0.960 46 R CB -0.639 29.427 30.300 -0.390 0.000 0.858 46 R HN 0.574 nan 8.270 nan 0.000 0.439 47 G N -0.242 108.533 108.800 -0.041 0.000 3.233 47 G HA2 -0.059 3.900 3.960 -0.002 0.000 0.234 47 G HA3 -0.059 3.900 3.960 -0.002 0.000 0.234 47 G C -0.023 174.889 174.900 0.020 0.000 1.137 47 G CA -0.397 44.694 45.100 -0.014 0.000 0.763 47 G HN 0.178 nan 8.290 nan 0.000 0.549 48 Q N 0.799 120.628 119.800 0.049 0.000 2.322 48 Q HA 0.494 4.833 4.340 -0.002 0.000 0.256 48 Q C 0.546 176.621 176.000 0.125 0.000 0.960 48 Q CA -0.558 55.299 55.803 0.091 0.000 0.934 48 Q CB 0.144 28.959 28.738 0.128 0.000 1.200 48 Q HN 0.202 nan 8.270 nan 0.000 0.435 49 L N 3.669 124.941 121.223 0.083 0.000 3.660 49 L HA -0.323 4.015 4.340 -0.002 0.000 0.440 49 L C -0.315 176.596 176.870 0.068 0.000 1.262 49 L CA 0.175 55.055 54.840 0.068 0.000 0.837 49 L CB -1.439 40.659 42.059 0.066 0.000 1.689 49 L HN 0.791 nan 8.230 nan 0.000 0.890 50 Q N 0.922 120.756 119.800 0.056 0.000 2.395 50 Q HA -0.007 4.332 4.340 -0.002 0.000 0.271 50 Q C 1.365 177.390 176.000 0.041 0.000 1.026 50 Q CA 0.696 56.529 55.803 0.050 0.000 0.900 50 Q CB 0.593 29.351 28.738 0.034 0.000 1.266 50 Q HN 0.441 nan 8.270 nan 0.000 0.430 51 D N 1.054 121.479 120.400 0.042 0.000 2.366 51 D HA 0.008 4.647 4.640 -0.002 0.000 0.205 51 D C -0.298 176.021 176.300 0.032 0.000 1.022 51 D CA 0.498 54.520 54.000 0.036 0.000 0.868 51 D CB 0.582 41.406 40.800 0.040 0.000 0.953 51 D HN 0.231 nan 8.370 nan 0.000 0.514 52 K N 1.186 121.604 120.400 0.031 0.000 2.443 52 K HA 0.437 4.756 4.320 -0.002 0.000 0.252 52 K C -2.858 173.754 176.600 0.020 0.000 0.933 52 K CA -2.027 54.276 56.287 0.026 0.000 0.792 52 K CB 2.556 35.073 32.500 0.029 0.000 1.185 52 K HN -0.183 nan 8.250 nan 0.000 0.425 53 P HA -0.014 nan 4.420 nan 0.000 0.265 53 P C -0.617 176.687 177.300 0.007 0.000 1.193 53 P CA 0.150 63.257 63.100 0.010 0.000 0.765 53 P CB 0.314 32.019 31.700 0.009 0.000 0.823 54 N N -0.995 117.705 118.700 0.000 0.000 2.741 54 N HA -0.123 4.615 4.740 -0.002 0.000 0.250 54 N C -0.822 174.684 175.510 -0.007 0.000 1.115 54 N CA 0.724 53.769 53.050 -0.007 0.000 0.724 54 N CB -1.618 36.866 38.487 -0.005 0.000 1.090 54 N HN 0.182 nan 8.380 nan 0.000 0.558 55 V N 0.582 120.496 119.914 -0.000 0.000 2.656 55 V HA 0.235 4.354 4.120 -0.002 0.000 0.307 55 V C 0.164 176.261 176.094 0.004 0.000 1.051 55 V CA -1.025 61.279 62.300 0.007 0.000 0.893 55 V CB 2.383 34.220 31.823 0.025 0.000 0.999 55 V HN -0.011 nan 8.190 nan 0.000 0.426 56 D N 2.921 123.316 120.400 -0.009 0.000 2.533 56 D HA 0.064 4.703 4.640 -0.002 0.000 0.236 56 D C 0.722 177.072 176.300 0.083 0.000 1.137 56 D CA 0.424 54.415 54.000 -0.014 0.000 0.867 56 D CB 1.036 41.815 40.800 -0.035 0.000 1.170 56 D HN 0.739 nan 8.370 nan 0.000 0.474 57 S N 1.849 117.616 115.700 0.111 0.000 2.596 57 S HA 0.080 4.549 4.470 -0.002 0.000 0.260 57 S C 1.621 176.318 174.600 0.162 0.000 1.336 57 S CA -0.688 57.593 58.200 0.136 0.000 0.993 57 S CB 0.749 64.047 63.200 0.163 0.000 0.923 57 S HN 0.461 nan 8.310 nan 0.000 0.567 58 L N 0.397 121.684 121.223 0.107 0.000 2.131 58 L HA -0.085 4.253 4.340 -0.002 0.000 0.210 58 L C 2.328 179.317 176.870 0.199 0.000 1.092 58 L CA 1.511 56.386 54.840 0.058 0.000 0.759 58 L CB -0.605 41.474 42.059 0.033 0.000 0.903 58 L HN 0.841 nan 8.230 nan 0.000 0.435 59 Y N -0.466 119.907 120.300 0.120 0.000 2.128 59 Y HA -0.407 4.142 4.550 -0.002 0.000 0.284 59 Y C 2.585 178.622 175.900 0.227 0.000 1.154 59 Y CA 1.629 59.831 58.100 0.171 0.000 1.149 59 Y CB -0.092 38.416 38.460 0.080 0.000 0.976 59 Y HN 0.143 nan 8.280 nan 0.000 0.505 60 F N 0.947 121.022 119.950 0.209 0.000 2.084 60 F HA -0.254 4.272 4.527 -0.002 0.000 0.296 60 F C 2.735 178.622 175.800 0.144 0.000 1.111 60 F CA 2.273 60.337 58.000 0.107 0.000 1.224 60 F CB -0.750 38.273 39.000 0.039 0.000 0.991 60 F HN 0.071 nan 8.300 nan 0.000 0.471 61 T N -1.331 113.253 114.554 0.049 0.000 2.821 61 T HA -0.223 4.126 4.350 -0.002 0.000 0.267 61 T C 1.843 176.500 174.700 -0.073 0.000 1.046 61 T CA 1.638 63.668 62.100 -0.116 0.000 1.139 61 T CB -0.632 68.087 68.868 -0.249 0.000 0.871 61 T HN 0.395 nan 8.240 nan 0.000 0.454 62 M N -0.453 119.150 119.600 0.005 0.000 2.619 62 M HA 0.276 4.755 4.480 -0.002 0.000 0.251 62 M C 0.652 176.844 176.300 -0.180 0.000 1.106 62 M CA 0.942 56.253 55.300 0.019 0.000 1.086 62 M CB -0.079 32.529 32.600 0.015 0.000 1.465 62 M HN 0.231 nan 8.290 nan 0.000 0.506 63 F N -0.952 118.955 119.950 -0.072 0.000 2.706 63 F HA 0.221 4.747 4.527 -0.002 0.000 0.313 63 F C 1.069 176.718 175.800 -0.252 0.000 1.096 63 F CA -0.018 57.911 58.000 -0.119 0.000 1.219 63 F CB 0.432 39.399 39.000 -0.056 0.000 1.051 63 F HN 0.093 nan 8.300 nan 0.000 0.568 64 N N -0.900 117.655 118.700 -0.242 0.000 2.305 64 N HA 0.136 4.874 4.740 -0.002 0.000 0.248 64 N C -0.501 174.895 175.510 -0.190 0.000 1.290 64 N CA 0.098 52.933 53.050 -0.358 0.000 0.873 64 N CB 0.517 38.459 38.487 -0.907 0.000 1.261 64 N HN 0.019 nan 8.380 nan 0.000 0.504 65 C N 1.359 120.636 119.300 -0.039 0.000 2.700 65 C HA 0.074 4.533 4.460 -0.002 0.000 0.397 65 C C 1.286 176.343 174.990 0.111 0.000 1.301 65 C CA 0.142 59.230 59.018 0.117 0.000 2.219 65 C CB -0.601 27.318 27.740 0.297 0.000 2.699 65 C HN 0.570 nan 8.230 nan 0.000 0.669 66 N N 0.526 119.312 118.700 0.143 0.000 2.740 66 N HA -0.173 4.566 4.740 -0.002 0.000 0.248 66 N C -0.993 174.525 175.510 0.013 0.000 1.062 66 N CA 1.193 54.308 53.050 0.109 0.000 0.704 66 N CB -0.928 37.700 38.487 0.235 0.000 0.968 66 N HN 0.719 nan 8.380 nan 0.000 0.547 67 K N -0.129 120.263 120.400 -0.013 0.000 2.482 67 K HA 0.540 4.858 4.320 -0.002 0.000 0.257 67 K C -0.310 176.229 176.600 -0.100 0.000 0.969 67 K CA -0.787 55.469 56.287 -0.051 0.000 0.842 67 K CB 2.393 34.872 32.500 -0.035 0.000 1.359 67 K HN -0.009 nan 8.250 nan 0.000 0.441 68 R N 0.386 120.786 120.500 -0.166 0.000 2.664 68 R HA 0.373 4.711 4.340 -0.002 0.000 0.286 68 R C -0.771 175.533 176.300 0.007 0.000 0.967 68 R CA -0.715 55.198 56.100 -0.311 0.000 0.933 68 R CB 2.109 32.096 30.300 -0.522 0.000 1.146 68 R HN 0.460 nan 8.270 nan 0.000 0.468 69 S N 2.648 118.498 115.700 0.249 0.000 2.437 69 S HA 0.489 4.958 4.470 -0.002 0.000 0.305 69 S C -0.584 174.107 174.600 0.152 0.000 1.109 69 S CA -0.717 57.597 58.200 0.189 0.000 1.099 69 S CB 0.576 63.903 63.200 0.211 0.000 1.004 69 S HN 0.523 nan 8.310 nan 0.000 0.475 70 I N 3.708 124.317 120.570 0.065 0.000 2.509 70 I HA 0.515 4.684 4.170 -0.002 0.000 0.293 70 I C -0.493 175.628 176.117 0.007 0.000 1.020 70 I CA -0.581 60.739 61.300 0.033 0.000 1.088 70 I CB 1.647 39.649 38.000 0.004 0.000 1.267 70 I HN 0.636 nan 8.210 nan 0.000 0.430 71 E N 6.165 126.365 120.200 -0.000 0.000 2.266 71 E HA 0.543 4.892 4.350 -0.002 0.000 0.277 71 E C -1.484 175.099 176.600 -0.029 0.000 1.018 71 E CA -0.633 55.760 56.400 -0.012 0.000 0.840 71 E CB 2.048 31.741 29.700 -0.012 0.000 1.082 71 E HN 0.342 nan 8.360 nan 0.000 0.395 72 L N 2.691 123.905 121.223 -0.015 0.000 2.565 72 L HA 0.202 4.541 4.340 -0.002 0.000 0.261 72 L C -1.642 175.235 176.870 0.010 0.000 0.932 72 L CA -0.505 54.330 54.840 -0.009 0.000 0.878 72 L CB 2.053 44.113 42.059 0.000 0.000 1.333 72 L HN 0.372 nan 8.230 nan 0.000 0.409 73 D N 4.578 124.982 120.400 0.007 0.000 2.411 73 D HA 0.260 4.898 4.640 -0.002 0.000 0.225 73 D C 0.741 177.063 176.300 0.037 0.000 1.156 73 D CA -0.055 53.955 54.000 0.017 0.000 0.874 73 D CB 0.937 41.741 40.800 0.006 0.000 1.034 73 D HN 0.585 nan 8.370 nan 0.000 0.502 74 M N 2.536 122.169 119.600 0.054 0.000 2.595 74 M HA -0.033 4.446 4.480 -0.002 0.000 0.248 74 M C 1.619 177.967 176.300 0.080 0.000 1.119 74 M CA 0.581 55.935 55.300 0.091 0.000 1.079 74 M CB 0.219 32.889 32.600 0.117 0.000 1.472 74 M HN 0.259 nan 8.290 nan 0.000 0.501 75 K N -0.141 120.283 120.400 0.040 0.000 2.444 75 K HA 0.096 4.414 4.320 -0.002 0.000 0.193 75 K C 0.415 177.030 176.600 0.025 0.000 1.024 75 K CA 0.254 56.557 56.287 0.026 0.000 1.077 75 K CB -0.388 32.114 32.500 0.004 0.000 0.833 75 K HN 0.162 nan 8.250 nan 0.000 0.517 76 T N -1.223 113.351 114.554 0.034 0.000 2.922 76 T HA 0.253 4.602 4.350 -0.002 0.000 0.285 76 T C -1.726 172.999 174.700 0.042 0.000 1.005 76 T CA -2.079 60.038 62.100 0.029 0.000 1.061 76 T CB 1.545 70.427 68.868 0.022 0.000 1.007 76 T HN -0.190 nan 8.240 nan 0.000 0.502 77 P HA -0.039 nan 4.420 nan 0.000 0.218 77 P C 0.928 178.260 177.300 0.052 0.000 1.149 77 P CA 1.019 64.141 63.100 0.036 0.000 0.817 77 P CB 0.206 31.917 31.700 0.019 0.000 0.785 78 E N 0.063 120.288 120.200 0.042 0.000 2.150 78 E HA -0.055 4.294 4.350 -0.002 0.000 0.193 78 E C 2.370 179.003 176.600 0.056 0.000 0.985 78 E CA 1.423 57.849 56.400 0.042 0.000 0.814 78 E CB -1.304 28.410 29.700 0.024 0.000 0.752 78 E HN 0.268 nan 8.360 nan 0.000 0.466 79 G N 1.195 110.031 108.800 0.060 0.000 2.421 79 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.216 79 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.216 79 G C 1.370 176.352 174.900 0.136 0.000 1.171 79 G CA 0.803 45.949 45.100 0.076 0.000 0.775 79 G HN 0.166 nan 8.290 nan 0.000 0.543 80 K N 0.104 120.612 120.400 0.179 0.000 2.057 80 K HA -0.090 4.229 4.320 -0.002 0.000 0.207 80 K C 2.378 179.168 176.600 0.317 0.000 1.049 80 K CA 1.345 57.824 56.287 0.320 0.000 0.931 80 K CB -0.067 32.575 32.500 0.237 0.000 0.714 80 K HN 0.294 nan 8.250 nan 0.000 0.440 81 E N 1.493 121.803 120.200 0.184 0.000 2.106 81 E HA -0.114 4.235 4.350 -0.002 0.000 0.192 81 E C 1.779 178.455 176.600 0.126 0.000 0.984 81 E CA 1.010 57.500 56.400 0.150 0.000 0.806 81 E CB -0.207 29.549 29.700 0.093 0.000 0.750 81 E HN 0.202 nan 8.360 nan 0.000 0.458 82 L N -0.043 121.239 121.223 0.099 0.000 2.046 82 L HA -0.169 4.170 4.340 -0.002 0.000 0.208 82 L C 2.559 179.466 176.870 0.062 0.000 1.077 82 L CA 1.064 55.941 54.840 0.063 0.000 0.747 82 L CB -0.420 41.661 42.059 0.037 0.000 0.896 82 L HN 0.238 nan 8.230 nan 0.000 0.432 83 L N -0.523 120.753 121.223 0.088 0.000 2.042 83 L HA -0.242 4.097 4.340 -0.002 0.000 0.210 83 L C 2.553 179.452 176.870 0.049 0.000 1.076 83 L CA 1.363 56.218 54.840 0.024 0.000 0.749 83 L CB -0.458 41.549 42.059 -0.087 0.000 0.893 83 L HN 0.325 nan 8.230 nan 0.000 0.432 84 E N -0.376 119.938 120.200 0.191 0.000 2.085 84 E HA -0.280 4.069 4.350 -0.002 0.000 0.194 84 E C 2.219 178.865 176.600 0.078 0.000 0.994 84 E CA 1.280 57.792 56.400 0.186 0.000 0.801 84 E CB -0.071 29.767 29.700 0.229 0.000 0.743 84 E HN 0.580 nan 8.360 nan 0.000 0.453 85 Q N -0.083 119.755 119.800 0.064 0.000 2.119 85 Q HA -0.098 4.241 4.340 -0.002 0.000 0.201 85 Q C 2.175 178.184 176.000 0.015 0.000 0.972 85 Q CA 1.206 57.029 55.803 0.034 0.000 0.847 85 Q CB -0.045 28.711 28.738 0.031 0.000 0.903 85 Q HN 0.335 nan 8.270 nan 0.000 0.433 86 M N -0.007 119.597 119.600 0.008 0.000 2.175 86 M HA -0.122 4.357 4.480 -0.002 0.000 0.264 86 M C 2.086 178.381 176.300 -0.008 0.000 1.063 86 M CA 1.265 56.557 55.300 -0.013 0.000 1.119 86 M CB -0.181 32.395 32.600 -0.039 0.000 1.377 86 M HN 0.205 nan 8.290 nan 0.000 0.415 87 I N 0.272 120.843 120.570 0.002 0.000 2.286 87 I HA -0.290 3.879 4.170 -0.002 0.000 0.248 87 I C 2.143 178.263 176.117 0.004 0.000 1.115 87 I CA 1.384 62.690 61.300 0.011 0.000 1.392 87 I CB -0.360 37.644 38.000 0.007 0.000 1.065 87 I HN 0.278 nan 8.210 nan 0.000 0.418 88 K N 0.687 121.086 120.400 -0.002 0.000 2.362 88 K HA -0.092 4.227 4.320 -0.002 0.000 0.200 88 K C 1.486 178.082 176.600 -0.006 0.000 1.046 88 K CA 0.851 57.133 56.287 -0.009 0.000 0.952 88 K CB 0.102 32.598 32.500 -0.007 0.000 0.753 88 K HN 0.319 nan 8.250 nan 0.000 0.466 89 K N -0.254 120.143 120.400 -0.005 0.000 2.358 89 K HA 0.198 4.516 4.320 -0.002 0.000 0.200 89 K C 0.146 176.741 176.600 -0.009 0.000 1.030 89 K CA -0.144 56.138 56.287 -0.008 0.000 1.097 89 K CB 1.222 33.717 32.500 -0.009 0.000 0.862 89 K HN -0.024 nan 8.250 nan 0.000 0.534 90 A N 1.531 124.349 122.820 -0.003 0.000 2.316 90 A HA 0.153 4.471 4.320 -0.002 0.000 0.284 90 A C 0.296 177.883 177.584 0.006 0.000 1.115 90 A CA -0.394 51.643 52.037 0.001 0.000 0.812 90 A CB 0.520 19.530 19.000 0.016 0.000 1.064 90 A HN 0.054 nan 8.150 nan 0.000 0.489 91 D N 0.013 120.413 120.400 0.000 0.000 2.262 91 D HA 0.122 4.761 4.640 -0.002 0.000 0.212 91 D C -0.136 176.174 176.300 0.017 0.000 0.964 91 D CA 1.351 55.350 54.000 -0.001 0.000 0.875 91 D CB 0.480 41.267 40.800 -0.020 0.000 0.996 91 D HN 0.259 nan 8.370 nan 0.000 0.497 92 V N 1.568 121.495 119.914 0.021 0.000 2.686 92 V HA 0.354 4.473 4.120 -0.002 0.000 0.306 92 V C -0.461 175.669 176.094 0.060 0.000 1.065 92 V CA -0.610 61.710 62.300 0.034 0.000 0.894 92 V CB 2.279 34.108 31.823 0.011 0.000 1.004 92 V HN -0.065 nan 8.190 nan 0.000 0.424 93 M N 4.378 124.036 119.600 0.097 0.000 2.294 93 M HA 0.709 5.188 4.480 -0.002 0.000 0.335 93 M C -1.130 175.253 176.300 0.138 0.000 1.079 93 M CA -0.722 54.680 55.300 0.169 0.000 0.982 93 M CB 2.116 34.852 32.600 0.227 0.000 1.651 93 M HN 0.410 nan 8.290 nan 0.000 0.437 94 V N 2.403 122.422 119.914 0.174 0.000 2.540 94 V HA 0.656 4.775 4.120 -0.002 0.000 0.302 94 V C -0.725 175.450 176.094 0.135 0.000 1.035 94 V CA -0.623 61.736 62.300 0.098 0.000 0.873 94 V CB 1.793 33.640 31.823 0.041 0.000 0.992 94 V HN 0.934 nan 8.190 nan 0.000 0.428 95 E N 2.685 122.893 120.200 0.013 0.000 2.413 95 E HA 0.521 4.870 4.350 -0.002 0.000 0.277 95 E C -0.686 175.817 176.600 -0.162 0.000 0.958 95 E CA -0.917 55.412 56.400 -0.117 0.000 0.779 95 E CB 1.763 31.380 29.700 -0.138 0.000 1.278 95 E HN 0.546 nan 8.360 nan 0.000 0.456 96 N N 1.650 120.175 118.700 -0.292 0.000 2.466 96 N HA 0.152 4.891 4.740 -0.002 0.000 0.272 96 N C -1.018 174.423 175.510 -0.116 0.000 1.455 96 N CA -0.424 52.510 53.050 -0.192 0.000 0.875 96 N CB 0.024 38.382 38.487 -0.216 0.000 1.372 96 N HN 0.288 nan 8.380 nan 0.000 0.492 97 F N 1.422 121.439 119.950 0.112 0.000 2.480 97 F HA 0.334 4.859 4.527 -0.002 0.000 0.319 97 F C 2.061 177.899 175.800 0.063 0.000 1.230 97 F CA -0.164 57.918 58.000 0.138 0.000 1.285 97 F CB 0.385 39.437 39.000 0.086 0.000 1.208 97 F HN 0.005 nan 8.300 nan 0.000 0.579 98 G N 0.725 109.703 108.800 0.298 0.000 2.690 98 G HA2 0.230 4.188 3.960 -0.002 0.000 0.239 98 G HA3 0.230 4.188 3.960 -0.002 0.000 0.239 98 G C -2.577 172.397 174.900 0.123 0.000 1.233 98 G CA -1.070 44.122 45.100 0.153 0.000 0.847 98 G HN 0.349 nan 8.290 nan 0.000 0.588 99 P HA 0.126 nan 4.420 nan 0.000 0.264 99 P C 0.948 178.290 177.300 0.070 0.000 1.193 99 P CA 1.209 64.352 63.100 0.071 0.000 0.763 99 P CB 0.825 32.565 31.700 0.066 0.000 0.810 100 G N 3.029 111.869 108.800 0.066 0.000 2.205 100 G HA2 -0.379 3.580 3.960 -0.002 0.000 0.261 100 G HA3 -0.379 3.580 3.960 -0.002 0.000 0.261 100 G C 1.156 176.080 174.900 0.040 0.000 0.980 100 G CA 0.610 45.742 45.100 0.053 0.000 0.632 100 G HN 0.701 nan 8.290 nan 0.000 0.533 101 A N -0.239 122.609 122.820 0.047 0.000 1.902 101 A HA 0.261 4.580 4.320 -0.002 0.000 0.217 101 A C 2.347 179.885 177.584 -0.077 0.000 1.181 101 A CA 2.262 54.287 52.037 -0.020 0.000 0.623 101 A CB -0.307 18.692 19.000 -0.001 0.000 0.818 101 A HN 1.242 nan 8.150 nan 0.000 0.443 102 L N -0.159 121.065 121.223 0.002 0.000 2.141 102 L HA -0.103 4.236 4.340 -0.002 0.000 0.209 102 L C 1.515 178.429 176.870 0.075 0.000 1.094 102 L CA 2.109 56.954 54.840 0.008 0.000 0.763 102 L CB -0.566 41.532 42.059 0.066 0.000 0.908 102 L HN 0.305 nan 8.230 nan 0.000 0.437 103 D N -0.329 120.114 120.400 0.071 0.000 2.097 103 D HA -0.163 4.476 4.640 -0.002 0.000 0.195 103 D C 2.273 178.587 176.300 0.023 0.000 0.989 103 D CA 1.255 55.295 54.000 0.068 0.000 0.827 103 D CB -0.114 40.721 40.800 0.058 0.000 0.966 103 D HN 0.310 nan 8.370 nan 0.000 0.456 104 R N -0.101 120.400 120.500 0.001 0.000 2.152 104 R HA -0.009 4.330 4.340 -0.002 0.000 0.232 104 R C 2.208 178.491 176.300 -0.029 0.000 1.117 104 R CA 0.538 56.624 56.100 -0.023 0.000 0.981 104 R CB -0.252 30.030 30.300 -0.030 0.000 0.870 104 R HN 0.247 nan 8.270 nan 0.000 0.451 105 M N -0.309 119.286 119.600 -0.008 0.000 2.557 105 M HA 0.000 4.479 4.480 -0.002 0.000 0.259 105 M C 0.442 176.795 176.300 0.089 0.000 1.086 105 M CA 1.367 56.696 55.300 0.047 0.000 1.096 105 M CB 0.520 33.152 32.600 0.053 0.000 1.424 105 M HN 0.368 nan 8.290 nan 0.000 0.488 106 G N 0.453 109.238 108.800 -0.026 0.000 2.131 106 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.201 106 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.201 106 G C -0.361 174.226 174.900 -0.522 0.000 1.000 106 G CA -0.403 44.520 45.100 -0.295 0.000 0.680 106 G HN 0.484 nan 8.290 nan 0.000 0.514 107 F N 2.090 122.104 119.950 0.106 0.000 2.710 107 F HA 0.390 4.916 4.527 -0.002 0.000 0.345 107 F C 1.010 176.906 175.800 0.160 0.000 1.362 107 F CA -0.239 57.882 58.000 0.202 0.000 1.175 107 F CB 0.716 39.790 39.000 0.124 0.000 1.561 107 F HN 0.243 nan 8.300 nan 0.000 0.593 108 T N -2.638 112.073 114.554 0.261 0.000 2.856 108 T HA -0.125 4.224 4.350 -0.002 0.000 0.306 108 T C 1.298 176.189 174.700 0.318 0.000 1.062 108 T CA -0.510 61.733 62.100 0.238 0.000 1.083 108 T CB 0.993 69.953 68.868 0.153 0.000 0.984 108 T HN 0.691 nan 8.240 nan 0.000 0.542 109 W N 1.646 123.007 121.300 0.103 0.000 2.338 109 W HA -0.216 4.443 4.660 -0.002 0.000 0.304 109 W C 1.536 178.106 176.519 0.085 0.000 1.212 109 W CA 1.561 58.955 57.345 0.082 0.000 1.264 109 W CB -0.131 29.362 29.460 0.056 0.000 1.142 109 W HN 0.838 nan 8.180 nan 0.000 0.512 110 E N -0.084 120.096 120.200 -0.032 0.000 2.058 110 E HA -0.289 4.060 4.350 -0.002 0.000 0.194 110 E C 1.801 178.350 176.600 -0.084 0.000 0.997 110 E CA 2.107 58.415 56.400 -0.154 0.000 0.801 110 E CB -1.231 28.461 29.700 -0.012 0.000 0.746 110 E HN 0.366 nan 8.360 nan 0.000 0.450 111 Y N 0.671 120.916 120.300 -0.090 0.000 2.200 111 Y HA -0.123 4.426 4.550 -0.002 0.000 0.290 111 Y C 1.896 177.773 175.900 -0.039 0.000 1.137 111 Y CA 1.105 59.167 58.100 -0.063 0.000 1.163 111 Y CB -0.395 38.034 38.460 -0.051 0.000 0.988 111 Y HN 0.001 nan 8.280 nan 0.000 0.518 112 I N 0.102 120.630 120.570 -0.071 0.000 2.194 112 I HA -0.417 3.752 4.170 -0.002 0.000 0.246 112 I C 2.441 178.391 176.117 -0.279 0.000 1.093 112 I CA 1.831 63.062 61.300 -0.114 0.000 1.355 112 I CB -0.493 37.592 38.000 0.143 0.000 1.046 112 I HN 0.310 nan 8.210 nan 0.000 0.413 113 Q N 0.069 119.564 119.800 -0.508 0.000 2.124 113 Q HA -0.275 4.064 4.340 -0.002 0.000 0.202 113 Q C 2.172 177.995 176.000 -0.295 0.000 0.977 113 Q CA 1.661 57.140 55.803 -0.540 0.000 0.850 113 Q CB -0.166 28.116 28.738 -0.761 0.000 0.901 113 Q HN 0.517 nan 8.270 nan 0.000 0.429 114 E N 0.637 120.690 120.200 -0.245 0.000 2.051 114 E HA -0.187 4.162 4.350 -0.002 0.000 0.192 114 E C 1.985 178.483 176.600 -0.170 0.000 0.991 114 E CA 0.703 57.009 56.400 -0.157 0.000 0.799 114 E CB 0.017 29.674 29.700 -0.072 0.000 0.748 114 E HN 0.298 nan 8.360 nan 0.000 0.449 115 L N 0.191 121.255 121.223 -0.265 0.000 2.046 115 L HA -0.123 4.216 4.340 -0.002 0.000 0.208 115 L C 1.173 177.970 176.870 -0.122 0.000 1.077 115 L CA 0.737 55.448 54.840 -0.216 0.000 0.747 115 L CB -0.127 41.762 42.059 -0.282 0.000 0.896 115 L HN 0.101 nan 8.230 nan 0.000 0.432 116 N N -1.500 117.128 118.700 -0.121 0.000 2.629 116 N HA 0.171 4.910 4.740 -0.002 0.000 0.277 116 N C -2.330 173.133 175.510 -0.079 0.000 1.188 116 N CA -1.408 51.599 53.050 -0.072 0.000 0.835 116 N CB 1.515 39.982 38.487 -0.035 0.000 1.420 116 N HN -0.279 nan 8.380 nan 0.000 0.542 117 P HA 0.061 nan 4.420 nan 0.000 0.228 117 P C 0.635 177.924 177.300 -0.019 0.000 1.151 117 P CA 0.888 63.945 63.100 -0.071 0.000 0.770 117 P CB 0.389 32.056 31.700 -0.056 0.000 0.786 118 R N -1.453 119.044 120.500 -0.005 0.000 2.334 118 R HA 0.176 4.515 4.340 -0.002 0.000 0.212 118 R C 0.446 176.771 176.300 0.043 0.000 0.897 118 R CA -0.152 55.955 56.100 0.012 0.000 1.056 118 R CB 0.151 30.445 30.300 -0.010 0.000 1.046 118 R HN 0.074 nan 8.270 nan 0.000 0.513 119 V N 1.747 121.703 119.914 0.069 0.000 2.686 119 V HA 0.222 4.341 4.120 -0.002 0.000 0.295 119 V C -0.129 176.092 176.094 0.213 0.000 1.055 119 V CA -0.235 62.130 62.300 0.110 0.000 1.050 119 V CB 0.966 32.851 31.823 0.104 0.000 0.984 119 V HN 0.065 nan 8.190 nan 0.000 0.482 120 I N 6.726 127.383 120.570 0.144 0.000 2.336 120 I HA 0.335 4.504 4.170 -0.002 0.000 0.292 120 I C -0.591 175.570 176.117 0.075 0.000 0.991 120 I CA -0.525 60.838 61.300 0.104 0.000 1.227 120 I CB 1.618 39.635 38.000 0.029 0.000 1.366 120 I HN 0.439 nan 8.210 nan 0.000 0.466 121 L N 7.631 128.835 121.223 -0.032 0.000 2.265 121 L HA 0.756 5.095 4.340 -0.002 0.000 0.289 121 L C -0.300 176.483 176.870 -0.144 0.000 1.033 121 L CA -0.098 54.705 54.840 -0.061 0.000 0.814 121 L CB 0.964 42.974 42.059 -0.081 0.000 1.203 121 L HN 0.659 nan 8.230 nan 0.000 0.423 122 A N 3.699 126.481 122.820 -0.062 0.000 2.343 122 A HA 0.876 5.195 4.320 -0.002 0.000 0.316 122 A C -0.733 176.821 177.584 -0.050 0.000 1.104 122 A CA -0.454 51.544 52.037 -0.066 0.000 0.768 122 A CB 1.085 20.063 19.000 -0.036 0.000 1.213 122 A HN 0.688 nan 8.150 nan 0.000 0.456 123 S N 0.566 116.228 115.700 -0.063 0.000 2.536 123 S HA 0.595 5.063 4.470 -0.002 0.000 0.287 123 S C -0.571 173.996 174.600 -0.056 0.000 1.101 123 S CA -0.597 57.570 58.200 -0.055 0.000 0.950 123 S CB 1.777 64.947 63.200 -0.050 0.000 1.056 123 S HN 0.638 nan 8.310 nan 0.000 0.481 124 V N 3.212 123.087 119.914 -0.065 0.000 2.407 124 V HA 0.445 4.564 4.120 -0.002 0.000 0.278 124 V C 0.024 176.068 176.094 -0.085 0.000 1.037 124 V CA -0.381 61.873 62.300 -0.077 0.000 0.900 124 V CB 0.860 32.628 31.823 -0.091 0.000 0.983 124 V HN 0.759 nan 8.190 nan 0.000 0.459 125 K N 2.532 122.878 120.400 -0.090 0.000 2.350 125 K HA 0.617 4.936 4.320 -0.002 0.000 0.241 125 K C 1.126 177.640 176.600 -0.142 0.000 0.994 125 K CA -0.365 55.868 56.287 -0.089 0.000 0.839 125 K CB 2.130 34.600 32.500 -0.050 0.000 1.244 125 K HN 0.605 nan 8.250 nan 0.000 0.443 126 G N 0.302 109.012 108.800 -0.151 0.000 2.425 126 G HA2 -0.055 3.904 3.960 -0.002 0.000 0.213 126 G HA3 -0.055 3.904 3.960 -0.002 0.000 0.213 126 G C -0.230 174.462 174.900 -0.346 0.000 1.201 126 G CA 0.952 45.907 45.100 -0.243 0.000 0.799 126 G HN 0.413 nan 8.290 nan 0.000 0.534 127 Y N -0.118 120.053 120.300 -0.215 0.000 2.549 127 Y HA 0.649 5.198 4.550 -0.002 0.000 0.339 127 Y C 0.604 176.428 175.900 -0.127 0.000 1.053 127 Y CA -0.990 56.953 58.100 -0.262 0.000 1.105 127 Y CB 1.753 39.927 38.460 -0.478 0.000 1.258 127 Y HN 0.295 nan 8.280 nan 0.000 0.478 128 A N 1.320 124.207 122.820 0.113 0.000 2.425 128 A HA 0.131 4.450 4.320 -0.002 0.000 0.242 128 A C 0.111 177.770 177.584 0.125 0.000 1.077 128 A CA -0.489 51.608 52.037 0.099 0.000 0.781 128 A CB 0.008 19.074 19.000 0.111 0.000 1.020 128 A HN 0.801 nan 8.150 nan 0.000 0.494 129 E N 0.409 120.653 120.200 0.073 0.000 2.415 129 E HA 0.331 4.679 4.350 -0.002 0.000 0.263 129 E C 1.198 177.844 176.600 0.077 0.000 0.995 129 E CA 0.986 57.426 56.400 0.068 0.000 0.915 129 E CB 0.015 29.737 29.700 0.037 0.000 0.951 129 E HN 1.376 nan 8.360 nan 0.000 0.449 130 G N 3.821 112.669 108.800 0.081 0.000 2.234 130 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.235 130 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.235 130 G C 0.203 175.148 174.900 0.076 0.000 0.997 130 G CA 0.197 45.335 45.100 0.063 0.000 0.623 130 G HN 0.764 nan 8.290 nan 0.000 0.514 131 H N 1.321 120.404 119.070 0.021 0.000 2.815 131 H HA 0.484 5.039 4.556 -0.002 0.000 0.350 131 H C 1.828 177.135 175.328 -0.035 0.000 1.080 131 H CA 0.847 56.897 56.048 0.003 0.000 1.433 131 H CB 1.295 31.081 29.762 0.040 0.000 1.432 131 H HN 0.354 nan 8.280 nan 0.000 0.592 132 A N 4.490 127.341 122.820 0.052 0.000 1.978 132 A HA -0.215 4.104 4.320 -0.002 0.000 0.220 132 A C 1.550 179.199 177.584 0.108 0.000 1.170 132 A CA 1.579 53.663 52.037 0.079 0.000 0.636 132 A CB -0.055 18.945 19.000 0.000 0.000 0.810 132 A HN 0.722 nan 8.150 nan 0.000 0.448 133 N N -0.523 118.198 118.700 0.036 0.000 2.251 133 N HA 0.053 4.792 4.740 -0.002 0.000 0.217 133 N C 1.050 176.142 175.510 -0.697 0.000 1.124 133 N CA 0.422 53.078 53.050 -0.657 0.000 0.843 133 N CB 0.168 37.802 38.487 -1.421 0.000 1.024 133 N HN 0.753 nan 8.380 nan 0.000 0.501 134 E N 0.698 120.791 120.200 -0.179 0.000 2.233 134 E HA -0.256 4.093 4.350 -0.002 0.000 0.199 134 E C 0.900 177.483 176.600 -0.029 0.000 1.004 134 E CA 1.359 57.745 56.400 -0.023 0.000 0.819 134 E CB 0.041 29.796 29.700 0.092 0.000 0.738 134 E HN 0.672 nan 8.360 nan 0.000 0.478 135 H N -1.541 117.504 119.070 -0.041 0.000 2.553 135 H HA 0.283 4.838 4.556 -0.002 0.000 0.265 135 H C 0.524 175.847 175.328 -0.008 0.000 0.964 135 H CA -0.366 55.673 56.048 -0.015 0.000 1.156 135 H CB -0.142 29.610 29.762 -0.018 0.000 1.411 135 H HN 0.012 nan 8.280 nan 0.000 0.558 136 L N 1.870 122.831 121.223 -0.436 0.000 2.371 136 L HA 0.204 4.543 4.340 -0.002 0.000 0.272 136 L C 0.119 176.961 176.870 -0.046 0.000 1.124 136 L CA -0.453 54.249 54.840 -0.231 0.000 0.816 136 L CB 1.121 43.011 42.059 -0.282 0.000 1.129 136 L HN 0.255 nan 8.230 nan 0.000 0.448 137 K N 2.286 122.679 120.400 -0.012 0.000 2.276 137 K HA 0.441 4.760 4.320 -0.002 0.000 0.283 137 K C -1.023 175.505 176.600 -0.120 0.000 1.044 137 K CA -0.369 55.883 56.287 -0.058 0.000 0.944 137 K CB 1.399 33.941 32.500 0.070 0.000 1.012 137 K HN 0.236 nan 8.250 nan 0.000 0.472 138 V N 4.432 124.126 119.914 -0.366 0.000 2.577 138 V HA 0.374 4.493 4.120 -0.002 0.000 0.303 138 V C -1.265 174.432 176.094 -0.662 0.000 1.042 138 V CA -0.914 61.180 62.300 -0.342 0.000 0.872 138 V CB 0.811 32.454 31.823 -0.300 0.000 0.998 138 V HN 0.615 nan 8.190 nan 0.000 0.423 139 Y N 0.894 121.163 120.300 -0.050 0.000 2.602 139 Y HA 0.496 5.045 4.550 -0.002 0.000 0.342 139 Y C 1.153 177.020 175.900 -0.054 0.000 1.029 139 Y CA -0.793 57.275 58.100 -0.053 0.000 1.080 139 Y CB 1.238 39.678 38.460 -0.033 0.000 1.284 139 Y HN 0.665 nan 8.280 nan 0.000 0.485 140 E N 1.162 121.432 120.200 0.116 0.000 2.813 140 E HA -0.404 3.945 4.350 -0.002 0.000 0.233 140 E C 1.178 177.786 176.600 0.013 0.000 0.922 140 E CA 2.844 59.270 56.400 0.043 0.000 1.351 140 E CB -0.525 29.204 29.700 0.049 0.000 1.349 140 E HN 0.787 nan 8.360 nan 0.000 0.485 141 N N -0.779 117.937 118.700 0.027 0.000 2.331 141 N HA -0.067 4.672 4.740 -0.002 0.000 0.180 141 N C 1.853 177.364 175.510 0.002 0.000 1.019 141 N CA 1.177 54.233 53.050 0.009 0.000 0.881 141 N CB -0.232 38.263 38.487 0.014 0.000 0.972 141 N HN 0.161 nan 8.380 nan 0.000 0.435 142 V N 1.389 121.311 119.914 0.014 0.000 2.332 142 V HA -0.218 3.901 4.120 -0.002 0.000 0.248 142 V C 2.391 178.444 176.094 -0.068 0.000 1.055 142 V CA 1.853 64.150 62.300 -0.005 0.000 1.038 142 V CB -0.966 30.868 31.823 0.019 0.000 0.651 142 V HN 0.291 nan 8.190 nan 0.000 0.450 143 A N -0.873 121.883 122.820 -0.106 0.000 1.930 143 A HA -0.252 4.067 4.320 -0.002 0.000 0.217 143 A C 2.191 179.703 177.584 -0.120 0.000 1.175 143 A CA 1.677 53.612 52.037 -0.170 0.000 0.627 143 A CB -0.444 18.451 19.000 -0.174 0.000 0.815 143 A HN 0.620 nan 8.150 nan 0.000 0.443 144 Q N -0.963 118.795 119.800 -0.070 0.000 2.124 144 Q HA -0.194 4.145 4.340 -0.002 0.000 0.202 144 Q C 2.299 178.278 176.000 -0.036 0.000 0.977 144 Q CA 1.640 57.415 55.803 -0.047 0.000 0.850 144 Q CB -0.439 28.282 28.738 -0.027 0.000 0.901 144 Q HN 0.772 nan 8.270 nan 0.000 0.429 145 C N 0.273 119.556 119.300 -0.029 0.000 2.466 145 C HA -0.083 4.375 4.460 -0.002 0.000 0.278 145 C C 3.175 178.159 174.990 -0.010 0.000 1.288 145 C CA 1.087 60.100 59.018 -0.008 0.000 1.722 145 C CB -0.930 26.814 27.740 0.006 0.000 2.017 145 C HN 0.657 nan 8.230 nan 0.000 0.488 146 S N 0.895 116.568 115.700 -0.046 0.000 2.402 146 S HA -0.022 4.447 4.470 -0.002 0.000 0.229 146 S C 1.733 176.302 174.600 -0.050 0.000 1.021 146 S CA 1.638 59.808 58.200 -0.051 0.000 0.974 146 S CB -0.590 62.483 63.200 -0.212 0.000 0.800 146 S HN 0.609 nan 8.310 nan 0.000 0.484 147 G N -0.505 108.250 108.800 -0.075 0.000 3.189 147 G HA2 0.471 4.430 3.960 -0.002 0.000 0.225 147 G HA3 0.471 4.430 3.960 -0.002 0.000 0.225 147 G C 0.982 175.870 174.900 -0.021 0.000 1.159 147 G CA -0.003 45.061 45.100 -0.059 0.000 0.763 147 G HN 1.339 nan 8.290 nan 0.000 0.549 148 G N -0.790 108.008 108.800 -0.003 0.000 2.194 148 G HA2 -0.083 3.876 3.960 -0.002 0.000 0.236 148 G HA3 -0.083 3.876 3.960 -0.002 0.000 0.236 148 G C 1.391 176.300 174.900 0.016 0.000 0.987 148 G CA 0.948 46.058 45.100 0.016 0.000 0.635 148 G HN 1.068 nan 8.290 nan 0.000 0.520 149 A N 0.614 123.433 122.820 -0.000 0.000 1.873 149 A HA 0.490 4.809 4.320 -0.002 0.000 0.215 149 A C 2.825 180.412 177.584 0.005 0.000 1.186 149 A CA 2.747 54.783 52.037 -0.001 0.000 0.616 149 A CB -0.896 18.095 19.000 -0.016 0.000 0.823 149 A HN 1.749 nan 8.150 nan 0.000 0.442 150 A N 0.005 122.828 122.820 0.005 0.000 1.902 150 A HA 0.152 4.471 4.320 -0.002 0.000 0.217 150 A C 2.498 180.097 177.584 0.024 0.000 1.181 150 A CA 2.094 54.137 52.037 0.010 0.000 0.623 150 A CB -1.087 17.919 19.000 0.010 0.000 0.818 150 A HN 1.118 nan 8.150 nan 0.000 0.443 151 A N -0.506 122.334 122.820 0.033 0.000 1.978 151 A HA -0.098 4.221 4.320 -0.002 0.000 0.220 151 A C 2.127 179.750 177.584 0.066 0.000 1.170 151 A CA 2.385 54.452 52.037 0.050 0.000 0.636 151 A CB -0.989 18.043 19.000 0.052 0.000 0.810 151 A HN 0.887 nan 8.150 nan 0.000 0.448 152 T N -4.518 110.072 114.554 0.059 0.000 3.129 152 T HA 0.318 4.667 4.350 -0.002 0.000 0.267 152 T C 0.192 174.915 174.700 0.037 0.000 1.018 152 T CA 0.313 62.460 62.100 0.079 0.000 0.903 152 T CB 0.075 68.998 68.868 0.091 0.000 1.067 152 T HN 0.103 nan 8.240 nan 0.000 0.549 153 T N 1.548 116.109 114.554 0.011 0.000 2.824 153 T HA 0.708 5.057 4.350 -0.002 0.000 0.282 153 T C 0.406 175.088 174.700 -0.031 0.000 0.993 153 T CA 0.142 62.224 62.100 -0.030 0.000 0.967 153 T CB 1.340 70.190 68.868 -0.029 0.000 0.960 153 T HN 0.785 nan 8.240 nan 0.000 0.441 154 G N 2.373 111.120 108.800 -0.087 0.000 2.384 154 G HA2 0.043 4.002 3.960 -0.002 0.000 0.204 154 G HA3 0.043 4.002 3.960 -0.002 0.000 0.204 154 G C -1.422 173.368 174.900 -0.182 0.000 1.237 154 G CA -0.992 44.087 45.100 -0.036 0.000 1.060 154 G HN 0.581 nan 8.290 nan 0.000 0.514 155 F N 0.229 120.070 119.950 -0.181 0.000 2.523 155 F HA 0.526 5.052 4.527 -0.002 0.000 0.329 155 F C 1.500 177.162 175.800 -0.229 0.000 1.061 155 F CA 0.020 57.794 58.000 -0.377 0.000 0.967 155 F CB 1.354 39.934 39.000 -0.700 0.000 1.218 155 F HN 0.762 nan 8.300 nan 0.000 0.480 156 W N -0.132 121.306 121.300 0.231 0.000 2.392 156 W HA -0.094 4.564 4.660 -0.002 0.000 0.279 156 W C 0.908 177.499 176.519 0.121 0.000 1.225 156 W CA 1.054 58.481 57.345 0.137 0.000 1.233 156 W CB -0.809 28.713 29.460 0.104 0.000 1.122 156 W HN 0.392 nan 8.180 nan 0.000 0.561 157 D N -0.385 119.952 120.400 -0.105 0.000 2.424 157 D HA 0.321 4.960 4.640 -0.002 0.000 0.220 157 D C 0.728 177.005 176.300 -0.038 0.000 1.150 157 D CA 0.078 54.084 54.000 0.011 0.000 0.831 157 D CB -0.223 40.593 40.800 0.026 0.000 0.981 157 D HN 0.165 nan 8.370 nan 0.000 0.500 158 G N 0.298 109.082 108.800 -0.027 0.000 3.015 158 G HA2 0.625 4.583 3.960 -0.002 0.000 0.281 158 G HA3 0.625 4.583 3.960 -0.002 0.000 0.281 158 G C -2.891 172.023 174.900 0.023 0.000 1.386 158 G CA -1.444 43.648 45.100 -0.014 0.000 0.959 158 G HN -0.056 nan 8.290 nan 0.000 0.522 159 P HA 0.369 nan 4.420 nan 0.000 0.276 159 P C -2.771 174.549 177.300 0.033 0.000 1.261 159 P CA -1.401 61.715 63.100 0.026 0.000 0.800 159 P CB 0.502 32.212 31.700 0.016 0.000 1.066 160 P HA 0.092 nan 4.420 nan 0.000 0.265 160 P C -0.481 176.832 177.300 0.021 0.000 1.187 160 P CA 0.817 63.936 63.100 0.031 0.000 0.766 160 P CB -0.004 31.714 31.700 0.031 0.000 0.820 161 T N 1.585 116.148 114.554 0.015 0.000 2.881 161 T HA 0.414 4.763 4.350 -0.002 0.000 0.290 161 T C -0.123 174.576 174.700 -0.003 0.000 1.000 161 T CA -0.663 61.441 62.100 0.007 0.000 0.978 161 T CB 1.083 69.957 68.868 0.009 0.000 0.997 161 T HN 0.276 nan 8.240 nan 0.000 0.443 162 V N 1.331 121.242 119.914 -0.005 0.000 2.732 162 V HA 0.709 4.828 4.120 -0.002 0.000 0.297 162 V C 0.602 176.685 176.094 -0.017 0.000 1.060 162 V CA -0.635 61.660 62.300 -0.010 0.000 1.038 162 V CB 1.434 33.254 31.823 -0.007 0.000 1.003 162 V HN 0.849 nan 8.190 nan 0.000 0.481 163 S N 2.852 118.540 115.700 -0.021 0.000 2.565 163 S HA 0.499 4.968 4.470 -0.002 0.000 0.274 163 S C 1.378 175.965 174.600 -0.022 0.000 1.309 163 S CA 0.081 58.265 58.200 -0.027 0.000 1.043 163 S CB 0.985 64.168 63.200 -0.028 0.000 0.939 163 S HN 1.418 nan 8.310 nan 0.000 0.504 164 G N 2.828 111.612 108.800 -0.026 0.000 2.471 164 G HA2 0.198 4.156 3.960 -0.002 0.000 0.219 164 G HA3 0.198 4.156 3.960 -0.002 0.000 0.219 164 G C 0.582 175.473 174.900 -0.016 0.000 1.125 164 G CA 0.487 45.573 45.100 -0.022 0.000 0.775 164 G HN 1.068 nan 8.290 nan 0.000 0.548 165 A N 0.269 123.080 122.820 -0.016 0.000 2.462 165 A HA 0.610 4.929 4.320 -0.002 0.000 0.243 165 A C 0.965 178.552 177.584 0.005 0.000 1.076 165 A CA 0.348 52.382 52.037 -0.005 0.000 0.773 165 A CB 0.472 19.465 19.000 -0.011 0.000 1.010 165 A HN 0.917 nan 8.150 nan 0.000 0.493 166 A N 2.968 125.804 122.820 0.026 0.000 3.048 166 A HA 0.394 4.713 4.320 -0.002 0.000 0.264 166 A C 1.046 178.648 177.584 0.030 0.000 1.796 166 A CA -0.310 51.750 52.037 0.037 0.000 1.445 166 A CB -0.938 18.110 19.000 0.080 0.000 1.074 166 A HN 0.851 nan 8.150 nan 0.000 0.621 167 L N 0.310 121.538 121.223 0.009 0.000 2.191 167 L HA -0.156 4.183 4.340 -0.002 0.000 0.212 167 L C 2.569 179.426 176.870 -0.021 0.000 1.103 167 L CA 1.435 56.274 54.840 -0.002 0.000 0.769 167 L CB -0.365 41.683 42.059 -0.018 0.000 0.908 167 L HN 0.655 nan 8.230 nan 0.000 0.438 168 G N -0.642 108.144 108.800 -0.023 0.000 2.439 168 G HA2 -0.141 3.818 3.960 -0.002 0.000 0.212 168 G HA3 -0.141 3.818 3.960 -0.002 0.000 0.212 168 G C 1.008 175.889 174.900 -0.032 0.000 1.199 168 G CA 0.422 45.493 45.100 -0.048 0.000 0.807 168 G HN 0.213 nan 8.290 nan 0.000 0.537 169 D N 0.456 120.858 120.400 0.003 0.000 2.178 169 D HA 0.052 4.691 4.640 -0.002 0.000 0.217 169 D C 2.901 179.231 176.300 0.051 0.000 0.992 169 D CA 1.065 55.073 54.000 0.013 0.000 0.895 169 D CB -0.542 40.270 40.800 0.021 0.000 1.031 169 D HN 0.141 nan 8.370 nan 0.000 0.453 170 S N 0.651 116.413 115.700 0.104 0.000 2.382 170 S HA -0.179 4.290 4.470 -0.002 0.000 0.228 170 S C 1.684 176.353 174.600 0.115 0.000 1.027 170 S CA 1.178 59.467 58.200 0.149 0.000 0.991 170 S CB -0.358 62.960 63.200 0.197 0.000 0.823 170 S HN 0.228 nan 8.310 nan 0.000 0.469 171 N N 1.589 120.348 118.700 0.099 0.000 2.069 171 N HA -0.098 4.641 4.740 -0.002 0.000 0.191 171 N C 1.642 177.268 175.510 0.193 0.000 1.031 171 N CA 2.024 55.160 53.050 0.142 0.000 0.852 171 N CB -0.509 38.034 38.487 0.094 0.000 1.018 171 N HN 0.209 nan 8.380 nan 0.000 0.423 172 S N -0.931 114.810 115.700 0.068 0.000 2.370 172 S HA -0.049 4.420 4.470 -0.002 0.000 0.226 172 S C 1.933 176.579 174.600 0.077 0.000 1.033 172 S CA 1.194 59.411 58.200 0.028 0.000 1.011 172 S CB -0.994 62.176 63.200 -0.050 0.000 0.852 172 S HN 0.654 nan 8.310 nan 0.000 0.457 173 G N 1.677 110.519 108.800 0.070 0.000 2.418 173 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.217 173 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.217 173 G C 1.343 176.293 174.900 0.083 0.000 1.158 173 G CA 0.817 45.956 45.100 0.064 0.000 0.771 173 G HN 0.304 nan 8.290 nan 0.000 0.545 174 M N 0.162 119.828 119.600 0.109 0.000 2.175 174 M HA 0.013 4.492 4.480 -0.002 0.000 0.264 174 M C 2.174 178.499 176.300 0.043 0.000 1.063 174 M CA 1.140 56.495 55.300 0.090 0.000 1.119 174 M CB -1.342 31.313 32.600 0.092 0.000 1.377 174 M HN 0.305 nan 8.290 nan 0.000 0.415 175 H N -0.148 118.937 119.070 0.025 0.000 2.353 175 H HA -0.124 4.431 4.556 -0.002 0.000 0.300 175 H C 1.875 177.202 175.328 -0.002 0.000 1.090 175 H CA 1.581 57.634 56.048 0.009 0.000 1.327 175 H CB -0.240 29.520 29.762 -0.004 0.000 1.383 175 H HN 0.148 nan 8.280 nan 0.000 0.508 176 L N 0.001 121.289 121.223 0.108 0.000 2.083 176 L HA -0.144 4.195 4.340 -0.002 0.000 0.209 176 L C 2.311 179.194 176.870 0.021 0.000 1.083 176 L CA 1.479 56.345 54.840 0.043 0.000 0.752 176 L CB -0.511 41.559 42.059 0.019 0.000 0.899 176 L HN 0.332 nan 8.230 nan 0.000 0.433 177 M N -1.263 118.352 119.600 0.024 0.000 2.159 177 M HA -0.237 4.241 4.480 -0.002 0.000 0.263 177 M C 2.131 178.423 176.300 -0.013 0.000 1.063 177 M CA 1.842 57.147 55.300 0.008 0.000 1.110 177 M CB -0.140 32.477 32.600 0.028 0.000 1.374 177 M HN 0.306 nan 8.290 nan 0.000 0.411 178 I N -0.351 120.207 120.570 -0.021 0.000 2.163 178 I HA -0.232 3.937 4.170 -0.002 0.000 0.243 178 I C 2.523 178.630 176.117 -0.016 0.000 1.085 178 I CA 1.498 62.777 61.300 -0.034 0.000 1.347 178 I CB -1.214 36.752 38.000 -0.057 0.000 1.044 178 I HN 0.456 nan 8.210 nan 0.000 0.408 179 G N 1.172 109.971 108.800 -0.003 0.000 2.440 179 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.218 179 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.218 179 G C 1.703 176.593 174.900 -0.016 0.000 1.154 179 G CA 0.778 45.874 45.100 -0.007 0.000 0.767 179 G HN 0.322 nan 8.290 nan 0.000 0.552 180 I N 0.234 120.794 120.570 -0.016 0.000 2.179 180 I HA -0.114 4.055 4.170 -0.002 0.000 0.242 180 I C 2.709 178.817 176.117 -0.016 0.000 1.088 180 I CA 0.705 61.994 61.300 -0.019 0.000 1.357 180 I CB -0.181 37.809 38.000 -0.016 0.000 1.051 180 I HN 0.121 nan 8.210 nan 0.000 0.409 181 L N 0.329 121.542 121.223 -0.016 0.000 2.093 181 L HA -0.171 4.168 4.340 -0.002 0.000 0.208 181 L C 2.826 179.696 176.870 0.001 0.000 1.085 181 L CA 1.160 55.993 54.840 -0.012 0.000 0.755 181 L CB -0.719 41.325 42.059 -0.025 0.000 0.904 181 L HN 0.233 nan 8.230 nan 0.000 0.435 182 A N 0.192 123.010 122.820 -0.003 0.000 1.908 182 A HA -0.207 4.112 4.320 -0.002 0.000 0.218 182 A C 2.540 180.129 177.584 0.008 0.000 1.181 182 A CA 1.834 53.874 52.037 0.005 0.000 0.627 182 A CB -0.700 18.300 19.000 -0.000 0.000 0.818 182 A HN 0.403 nan 8.150 nan 0.000 0.445 183 A N -0.354 122.464 122.820 -0.003 0.000 1.933 183 A HA -0.020 4.299 4.320 -0.002 0.000 0.218 183 A C 2.165 179.743 177.584 -0.009 0.000 1.175 183 A CA 1.433 53.466 52.037 -0.006 0.000 0.628 183 A CB -0.571 18.418 19.000 -0.018 0.000 0.814 183 A HN 0.478 nan 8.150 nan 0.000 0.444 184 L N -0.741 120.474 121.223 -0.014 0.000 2.046 184 L HA -0.181 4.158 4.340 -0.002 0.000 0.208 184 L C 2.721 179.597 176.870 0.009 0.000 1.077 184 L CA 1.319 56.134 54.840 -0.041 0.000 0.747 184 L CB -0.527 41.521 42.059 -0.018 0.000 0.896 184 L HN 0.348 nan 8.230 nan 0.000 0.432 185 E N 0.171 120.426 120.200 0.091 0.000 2.077 185 E HA -0.228 4.120 4.350 -0.002 0.000 0.193 185 E C 2.209 178.880 176.600 0.118 0.000 0.989 185 E CA 1.314 57.811 56.400 0.162 0.000 0.800 185 E CB -0.173 29.579 29.700 0.087 0.000 0.746 185 E HN 0.486 nan 8.360 nan 0.000 0.452 186 I N 0.556 121.160 120.570 0.057 0.000 2.676 186 I HA -0.204 3.965 4.170 -0.002 0.000 0.259 186 I C 2.572 178.709 176.117 0.033 0.000 1.194 186 I CA 0.557 61.884 61.300 0.045 0.000 1.473 186 I CB 0.047 38.065 38.000 0.031 0.000 1.096 186 I HN -0.022 nan 8.210 nan 0.000 0.443 187 R N -0.357 120.139 120.500 -0.007 0.000 2.115 187 R HA -0.160 4.179 4.340 -0.002 0.000 0.226 187 R C 2.219 178.477 176.300 -0.070 0.000 1.100 187 R CA 0.946 57.013 56.100 -0.055 0.000 0.980 187 R CB -0.187 30.045 30.300 -0.114 0.000 0.875 187 R HN 0.447 nan 8.270 nan 0.000 0.445 188 H N 0.262 119.337 119.070 0.009 0.000 2.457 188 H HA -0.097 4.458 4.556 -0.002 0.000 0.297 188 H C 1.559 176.891 175.328 0.007 0.000 1.092 188 H CA 1.477 57.528 56.048 0.005 0.000 1.309 188 H CB 0.321 30.083 29.762 0.000 0.000 1.382 188 H HN 0.216 nan 8.280 nan 0.000 0.535 189 K N -0.432 120.038 120.400 0.117 0.000 2.078 189 K HA -0.035 4.283 4.320 -0.002 0.000 0.203 189 K C 2.313 178.941 176.600 0.045 0.000 1.043 189 K CA 1.427 57.756 56.287 0.070 0.000 0.960 189 K CB 0.162 32.696 32.500 0.058 0.000 0.761 189 K HN 0.258 nan 8.250 nan 0.000 0.448 190 T N -2.859 111.716 114.554 0.036 0.000 3.057 190 T HA 0.149 4.498 4.350 -0.002 0.000 0.254 190 T C 1.476 176.188 174.700 0.019 0.000 1.094 190 T CA 0.477 62.593 62.100 0.028 0.000 1.088 190 T CB 0.288 69.175 68.868 0.032 0.000 0.934 190 T HN 0.318 nan 8.240 nan 0.000 0.497 191 G N 1.916 110.721 108.800 0.010 0.000 2.168 191 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.257 191 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.257 191 G C -0.032 174.867 174.900 -0.000 0.000 0.997 191 G CA -0.006 45.092 45.100 -0.002 0.000 0.708 191 G HN 0.672 nan 8.290 nan 0.000 0.520 192 R N -0.401 120.107 120.500 0.012 0.000 2.673 192 R HA 0.650 4.989 4.340 -0.002 0.000 0.281 192 R C 0.552 176.889 176.300 0.062 0.000 0.991 192 R CA -0.183 55.937 56.100 0.034 0.000 0.896 192 R CB 1.314 31.640 30.300 0.045 0.000 1.201 192 R HN 0.427 nan 8.270 nan 0.000 0.457 193 G N 0.750 109.613 108.800 0.106 0.000 2.537 193 G HA2 0.401 4.360 3.960 -0.002 0.000 0.273 193 G HA3 0.401 4.360 3.960 -0.002 0.000 0.273 193 G C -0.574 174.496 174.900 0.282 0.000 1.189 193 G CA -0.220 44.981 45.100 0.169 0.000 0.881 193 G HN 0.359 nan 8.290 nan 0.000 0.535 194 Q N -0.749 119.162 119.800 0.185 0.000 2.458 194 Q HA 0.343 4.681 4.340 -0.002 0.000 0.282 194 Q C -0.721 175.085 176.000 -0.323 0.000 1.106 194 Q CA -0.893 54.957 55.803 0.079 0.000 0.814 194 Q CB 2.738 31.483 28.738 0.012 0.000 1.425 194 Q HN 0.434 nan 8.270 nan 0.000 0.437 195 K N 1.216 121.174 120.400 -0.736 0.000 2.201 195 K HA 0.458 4.777 4.320 -0.002 0.000 0.278 195 K C -1.385 174.968 176.600 -0.411 0.000 1.027 195 K CA -0.235 55.498 56.287 -0.923 0.000 0.909 195 K CB 1.242 32.930 32.500 -1.353 0.000 1.062 195 K HN 0.340 nan 8.250 nan 0.000 0.465 196 V N 2.624 122.366 119.914 -0.287 0.000 2.789 196 V HA 0.806 4.924 4.120 -0.002 0.000 0.311 196 V C -1.623 174.394 176.094 -0.128 0.000 1.073 196 V CA -0.417 61.787 62.300 -0.160 0.000 0.921 196 V CB 1.817 33.580 31.823 -0.101 0.000 1.009 196 V HN 0.912 nan 8.190 nan 0.000 0.426 197 A N 5.185 127.950 122.820 -0.091 0.000 2.455 197 A HA 0.865 5.184 4.320 -0.002 0.000 0.300 197 A C -1.595 175.963 177.584 -0.045 0.000 1.040 197 A CA -0.516 51.480 52.037 -0.069 0.000 0.697 197 A CB 2.182 21.139 19.000 -0.071 0.000 1.265 197 A HN 1.039 nan 8.150 nan 0.000 0.407 198 V N 1.758 121.647 119.914 -0.042 0.000 2.444 198 V HA 0.656 4.774 4.120 -0.002 0.000 0.294 198 V C 0.534 176.586 176.094 -0.071 0.000 1.022 198 V CA -0.319 61.956 62.300 -0.041 0.000 0.850 198 V CB 1.426 33.243 31.823 -0.011 0.000 0.992 198 V HN 1.305 nan 8.190 nan 0.000 0.426 199 A N 5.125 127.894 122.820 -0.084 0.000 2.328 199 A HA 0.572 4.891 4.320 -0.002 0.000 0.284 199 A C 1.109 178.587 177.584 -0.177 0.000 1.160 199 A CA -0.405 51.558 52.037 -0.123 0.000 0.818 199 A CB 0.508 19.447 19.000 -0.102 0.000 1.087 199 A HN 0.912 nan 8.150 nan 0.000 0.504 200 M N 0.926 120.399 119.600 -0.212 0.000 2.106 200 M HA -0.254 4.225 4.480 -0.002 0.000 0.259 200 M C 2.258 178.401 176.300 -0.262 0.000 1.068 200 M CA 2.198 57.362 55.300 -0.227 0.000 1.100 200 M CB -0.321 32.138 32.600 -0.234 0.000 1.351 200 M HN 0.983 nan 8.290 nan 0.000 0.404 201 Q N 0.667 120.257 119.800 -0.351 0.000 2.096 201 Q HA -0.238 4.101 4.340 -0.002 0.000 0.204 201 Q C 1.169 177.050 176.000 -0.198 0.000 0.982 201 Q CA 1.990 57.596 55.803 -0.328 0.000 0.850 201 Q CB 0.027 28.487 28.738 -0.463 0.000 0.901 201 Q HN 0.485 nan 8.270 nan 0.000 0.422 202 D N -0.167 120.129 120.400 -0.174 0.000 2.149 202 D HA -0.053 4.586 4.640 -0.002 0.000 0.201 202 D C 1.659 177.831 176.300 -0.214 0.000 0.972 202 D CA 1.161 55.081 54.000 -0.133 0.000 0.835 202 D CB -0.271 40.476 40.800 -0.089 0.000 0.966 202 D HN 0.383 nan 8.370 nan 0.000 0.476 203 A N 0.597 123.226 122.820 -0.318 0.000 1.902 203 A HA -0.134 4.185 4.320 -0.002 0.000 0.217 203 A C 2.439 179.808 177.584 -0.358 0.000 1.181 203 A CA 1.183 52.869 52.037 -0.585 0.000 0.623 203 A CB -0.739 17.951 19.000 -0.517 0.000 0.818 203 A HN 0.140 nan 8.150 nan 0.000 0.443 204 V N -0.383 119.404 119.914 -0.213 0.000 2.307 204 V HA -0.214 3.905 4.120 -0.002 0.000 0.245 204 V C 2.467 178.508 176.094 -0.090 0.000 1.045 204 V CA 1.888 64.113 62.300 -0.125 0.000 1.024 204 V CB -0.781 30.975 31.823 -0.111 0.000 0.651 204 V HN 0.560 nan 8.190 nan 0.000 0.449 205 L N 1.009 122.178 121.223 -0.091 0.000 2.079 205 L HA -0.183 4.156 4.340 -0.002 0.000 0.210 205 L C 2.175 179.027 176.870 -0.030 0.000 1.081 205 L CA 2.157 56.970 54.840 -0.046 0.000 0.752 205 L CB -1.162 40.877 42.059 -0.034 0.000 0.896 205 L HN 0.420 nan 8.230 nan 0.000 0.433 206 N N -0.374 118.296 118.700 -0.050 0.000 2.069 206 N HA -0.214 4.525 4.740 -0.002 0.000 0.191 206 N C 1.762 177.292 175.510 0.033 0.000 1.031 206 N CA 1.894 54.947 53.050 0.005 0.000 0.852 206 N CB -0.318 38.192 38.487 0.038 0.000 1.018 206 N HN 0.461 nan 8.380 nan 0.000 0.423 207 L N -0.524 120.712 121.223 0.021 0.000 2.275 207 L HA -0.007 4.331 4.340 -0.002 0.000 0.215 207 L C 1.179 178.058 176.870 0.014 0.000 1.119 207 L CA 0.434 55.293 54.840 0.031 0.000 0.790 207 L CB -0.043 42.035 42.059 0.031 0.000 0.919 207 L HN 0.039 nan 8.230 nan 0.000 0.443 208 V N -0.450 119.467 119.914 0.006 0.000 3.421 208 V HA 0.016 4.135 4.120 -0.002 0.000 0.316 208 V C 2.189 178.295 176.094 0.021 0.000 1.347 208 V CA 0.192 62.499 62.300 0.012 0.000 1.183 208 V CB -0.264 31.563 31.823 0.007 0.000 1.092 208 V HN 0.375 nan 8.190 nan 0.000 0.433 209 R N 1.754 122.266 120.500 0.020 0.000 2.119 209 R HA -0.200 4.139 4.340 -0.002 0.000 0.246 209 R C 2.298 178.614 176.300 0.026 0.000 1.146 209 R CA 2.368 58.481 56.100 0.022 0.000 0.962 209 R CB -0.165 30.149 30.300 0.022 0.000 0.863 209 R HN 0.590 nan 8.270 nan 0.000 0.442 210 I N -0.532 120.056 120.570 0.030 0.000 2.361 210 I HA -0.199 3.970 4.170 -0.002 0.000 0.251 210 I C 1.026 177.179 176.117 0.060 0.000 1.133 210 I CA 1.566 62.890 61.300 0.039 0.000 1.413 210 I CB -0.918 37.105 38.000 0.038 0.000 1.073 210 I HN 0.056 nan 8.210 nan 0.000 0.424 211 K N 1.040 121.477 120.400 0.063 0.000 2.228 211 K HA 0.047 4.366 4.320 -0.002 0.000 0.202 211 K C 2.116 178.750 176.600 0.058 0.000 1.051 211 K CA 0.644 56.981 56.287 0.084 0.000 0.960 211 K CB -0.502 32.048 32.500 0.084 0.000 0.743 211 K HN 0.328 nan 8.250 nan 0.000 0.458 212 L N 1.657 122.903 121.223 0.040 0.000 2.109 212 L HA -0.002 4.337 4.340 -0.002 0.000 0.207 212 L C 2.514 179.396 176.870 0.020 0.000 1.086 212 L CA 1.375 56.231 54.840 0.027 0.000 0.760 212 L CB -0.386 41.686 42.059 0.022 0.000 0.910 212 L HN 0.049 nan 8.230 nan 0.000 0.437 213 R N -0.301 120.212 120.500 0.021 0.000 2.094 213 R HA -0.225 4.114 4.340 -0.002 0.000 0.239 213 R C 1.793 178.097 176.300 0.007 0.000 1.137 213 R CA 2.303 58.411 56.100 0.013 0.000 0.943 213 R CB -0.514 29.797 30.300 0.018 0.000 0.850 213 R HN 0.381 nan 8.270 nan 0.000 0.433 214 D N 0.060 120.474 120.400 0.024 0.000 2.144 214 D HA -0.179 4.459 4.640 -0.002 0.000 0.199 214 D C 1.926 178.204 176.300 -0.035 0.000 0.984 214 D CA 1.141 55.141 54.000 -0.000 0.000 0.834 214 D CB -0.320 40.517 40.800 0.061 0.000 0.955 214 D HN 0.256 nan 8.370 nan 0.000 0.465 215 Q N 0.883 120.680 119.800 -0.004 0.000 2.061 215 Q HA -0.163 4.176 4.340 -0.002 0.000 0.204 215 Q C 1.971 177.959 176.000 -0.019 0.000 0.984 215 Q CA 1.621 57.420 55.803 -0.006 0.000 0.846 215 Q CB -0.223 28.523 28.738 0.014 0.000 0.902 215 Q HN 0.368 nan 8.270 nan 0.000 0.421 216 Q N -0.601 119.189 119.800 -0.017 0.000 2.079 216 Q HA -0.114 4.224 4.340 -0.002 0.000 0.200 216 Q C 2.245 178.222 176.000 -0.038 0.000 0.974 216 Q CA 1.336 57.126 55.803 -0.021 0.000 0.840 216 Q CB -0.119 28.611 28.738 -0.014 0.000 0.898 216 Q HN 0.324 nan 8.270 nan 0.000 0.430 217 R N 0.289 120.759 120.500 -0.051 0.000 2.083 217 R HA -0.182 4.157 4.340 -0.002 0.000 0.237 217 R C 2.316 178.552 176.300 -0.107 0.000 1.137 217 R CA 1.288 57.342 56.100 -0.077 0.000 0.951 217 R CB -0.502 29.745 30.300 -0.088 0.000 0.851 217 R HN 0.166 nan 8.270 nan 0.000 0.434 218 L N 1.631 122.782 121.223 -0.121 0.000 2.012 218 L HA -0.175 4.164 4.340 -0.002 0.000 0.210 218 L C 1.750 178.578 176.870 -0.070 0.000 1.073 218 L CA 1.850 56.612 54.840 -0.129 0.000 0.748 218 L CB -0.371 41.632 42.059 -0.093 0.000 0.891 218 L HN 0.150 nan 8.230 nan 0.000 0.431 219 E N -0.887 119.287 120.200 -0.043 0.000 2.106 219 E HA -0.207 4.142 4.350 -0.002 0.000 0.192 219 E C 2.264 178.845 176.600 -0.032 0.000 0.984 219 E CA 1.158 57.542 56.400 -0.026 0.000 0.806 219 E CB -0.071 29.620 29.700 -0.016 0.000 0.750 219 E HN 0.501 nan 8.360 nan 0.000 0.458 220 R N -0.178 120.297 120.500 -0.041 0.000 2.093 220 R HA -0.043 4.296 4.340 -0.002 0.000 0.224 220 R C 2.350 178.622 176.300 -0.048 0.000 1.101 220 R CA 1.725 57.802 56.100 -0.039 0.000 0.979 220 R CB 0.003 30.280 30.300 -0.039 0.000 0.877 220 R HN 0.216 nan 8.270 nan 0.000 0.441 221 T N -4.841 109.673 114.554 -0.068 0.000 2.959 221 T HA 0.226 4.575 4.350 -0.002 0.000 0.254 221 T C 1.375 176.023 174.700 -0.087 0.000 1.003 221 T CA 0.436 62.489 62.100 -0.078 0.000 0.950 221 T CB 1.132 69.940 68.868 -0.099 0.000 1.090 221 T HN 0.313 nan 8.240 nan 0.000 0.503 222 G N 1.353 110.100 108.800 -0.089 0.000 2.168 222 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.263 222 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.263 222 G C -0.082 174.733 174.900 -0.141 0.000 0.977 222 G CA 0.540 45.599 45.100 -0.069 0.000 0.659 222 G HN 0.861 nan 8.290 nan 0.000 0.533 223 I N -0.538 119.847 120.570 -0.308 0.000 2.841 223 I HA 0.592 4.760 4.170 -0.002 0.000 0.298 223 I C -1.019 174.630 176.117 -0.779 0.000 1.304 223 I CA -1.310 59.613 61.300 -0.628 0.000 1.019 223 I CB 1.665 39.465 38.000 -0.333 0.000 1.282 223 I HN -0.038 nan 8.210 nan 0.000 0.432 224 L N 7.365 127.778 121.223 -1.350 0.000 2.366 224 L HA 0.494 4.832 4.340 -0.002 0.000 0.266 224 L C 1.021 177.695 176.870 -0.327 0.000 1.010 224 L CA -0.369 54.028 54.840 -0.737 0.000 0.879 224 L CB 1.525 43.042 42.059 -0.903 0.000 1.228 224 L HN 0.801 nan 8.230 nan 0.000 0.439 225 A N 2.186 124.941 122.820 -0.108 0.000 2.019 225 A HA -0.148 4.171 4.320 -0.002 0.000 0.219 225 A C 2.025 179.695 177.584 0.144 0.000 1.164 225 A CA 1.555 53.603 52.037 0.019 0.000 0.644 225 A CB -0.151 18.899 19.000 0.083 0.000 0.805 225 A HN 0.805 nan 8.150 nan 0.000 0.449 226 E N -1.220 119.182 120.200 0.335 0.000 2.478 226 E HA -0.050 4.299 4.350 -0.002 0.000 0.194 226 E C -0.519 176.281 176.600 0.334 0.000 1.045 226 E CA -0.156 56.485 56.400 0.401 0.000 0.868 226 E CB -0.363 29.615 29.700 0.463 0.000 0.885 226 E HN 0.524 nan 8.360 nan 0.000 0.505 227 Y N 1.462 121.864 120.300 0.169 0.000 2.336 227 Y HA 0.186 4.735 4.550 -0.002 0.000 0.331 227 Y C -1.285 174.691 175.900 0.125 0.000 1.211 227 Y CA -2.217 56.016 58.100 0.222 0.000 1.346 227 Y CB 0.674 39.377 38.460 0.405 0.000 1.271 227 Y HN -0.113 nan 8.280 nan 0.000 0.538 228 P HA -0.173 nan 4.420 nan 0.000 0.219 228 P C 0.747 177.988 177.300 -0.098 0.000 1.146 228 P CA 1.514 64.575 63.100 -0.064 0.000 0.808 228 P CB 0.307 31.940 31.700 -0.110 0.000 0.779 229 Q N -0.831 118.916 119.800 -0.089 0.000 2.364 229 Q HA 0.033 4.372 4.340 -0.002 0.000 0.207 229 Q C 1.989 177.968 176.000 -0.036 0.000 0.970 229 Q CA 1.290 56.944 55.803 -0.249 0.000 0.888 229 Q CB -0.867 27.523 28.738 -0.581 0.000 0.951 229 Q HN 0.199 nan 8.270 nan 0.000 0.469 230 A N 0.199 123.149 122.820 0.217 0.000 2.208 230 A HA -0.039 4.280 4.320 -0.002 0.000 0.209 230 A C 0.816 178.390 177.584 -0.016 0.000 1.161 230 A CA -0.100 52.050 52.037 0.188 0.000 0.782 230 A CB -0.076 19.037 19.000 0.188 0.000 0.816 230 A HN 0.309 nan 8.150 nan 0.000 0.477 231 Q N 1.330 121.078 119.800 -0.086 0.000 2.337 231 Q HA 0.290 4.629 4.340 -0.002 0.000 0.255 231 Q C -2.683 173.247 176.000 -0.116 0.000 0.997 231 Q CA -2.288 53.424 55.803 -0.152 0.000 0.925 231 Q CB 0.662 29.249 28.738 -0.251 0.000 1.212 231 Q HN 0.103 nan 8.270 nan 0.000 0.436 232 P HA -0.049 nan 4.420 nan 0.000 0.264 232 P C -1.078 176.160 177.300 -0.104 0.000 1.193 232 P CA 0.333 63.372 63.100 -0.102 0.000 0.763 232 P CB 0.418 32.068 31.700 -0.082 0.000 0.810 233 N N 0.906 119.505 118.700 -0.167 0.000 2.758 233 N HA -0.236 4.502 4.740 -0.002 0.000 0.248 233 N C -0.151 175.204 175.510 -0.258 0.000 1.076 233 N CA 0.682 53.604 53.050 -0.214 0.000 0.696 233 N CB -1.706 36.778 38.487 -0.005 0.000 0.979 233 N HN 0.460 nan 8.380 nan 0.000 0.550 234 F N 0.046 119.658 119.950 -0.563 0.000 2.522 234 F HA 0.456 4.982 4.527 -0.002 0.000 0.275 234 F C 0.887 176.298 175.800 -0.648 0.000 0.890 234 F CA 0.893 58.628 58.000 -0.442 0.000 1.157 234 F CB -0.325 38.491 39.000 -0.307 0.000 1.117 234 F HN 0.086 nan 8.300 nan 0.000 0.787 235 A N 1.367 123.640 122.820 -0.911 0.000 2.409 235 A HA 0.471 4.789 4.320 -0.002 0.000 0.267 235 A C -1.303 175.793 177.584 -0.814 0.000 1.127 235 A CA 0.012 51.430 52.037 -1.032 0.000 0.795 235 A CB -0.835 17.396 19.000 -1.282 0.000 1.061 235 A HN 0.341 nan 8.150 nan 0.000 0.502 236 F N 0.736 120.637 119.950 -0.083 0.000 2.579 236 F HA 0.465 4.990 4.527 -0.002 0.000 0.324 236 F C 0.597 176.471 175.800 0.123 0.000 1.058 236 F CA -0.502 57.503 58.000 0.007 0.000 0.944 236 F CB 1.955 40.955 39.000 -0.000 0.000 1.245 236 F HN 0.769 nan 8.300 nan 0.000 0.477 237 D N -0.150 120.415 120.400 0.275 0.000 2.466 237 D HA 0.265 4.904 4.640 -0.002 0.000 0.271 237 D C 1.188 177.580 176.300 0.153 0.000 1.193 237 D CA -0.395 53.719 54.000 0.192 0.000 1.103 237 D CB 0.224 41.096 40.800 0.119 0.000 1.184 237 D HN 0.436 nan 8.370 nan 0.000 0.593 238 R N -0.628 119.933 120.500 0.103 0.000 2.100 238 R HA -0.036 4.303 4.340 -0.002 0.000 0.220 238 R C 0.864 177.196 176.300 0.053 0.000 1.091 238 R CA 1.519 57.661 56.100 0.070 0.000 0.986 238 R CB -0.233 30.099 30.300 0.053 0.000 0.888 238 R HN 0.620 nan 8.270 nan 0.000 0.444 239 D N -2.003 118.430 120.400 0.055 0.000 2.339 239 D HA 0.127 4.765 4.640 -0.002 0.000 0.217 239 D C 0.806 177.125 176.300 0.031 0.000 1.050 239 D CA 0.619 54.640 54.000 0.036 0.000 0.856 239 D CB 0.734 41.553 40.800 0.033 0.000 0.922 239 D HN 0.319 nan 8.370 nan 0.000 0.518 240 G N -0.296 108.540 108.800 0.059 0.000 2.130 240 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.216 240 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.216 240 G C -0.394 174.568 174.900 0.102 0.000 0.999 240 G CA -0.406 44.703 45.100 0.016 0.000 0.686 240 G HN 0.330 nan 8.290 nan 0.000 0.515 241 N N 0.948 119.783 118.700 0.225 0.000 2.430 241 N HA 0.563 5.302 4.740 -0.002 0.000 0.298 241 N C -2.623 173.087 175.510 0.333 0.000 1.130 241 N CA -1.394 51.828 53.050 0.286 0.000 0.894 241 N CB 2.339 40.904 38.487 0.129 0.000 1.209 241 N HN 0.071 nan 8.380 nan 0.000 0.503 242 P HA 0.162 nan 4.420 nan 0.000 0.271 242 P C -0.318 176.852 177.300 -0.216 0.000 1.216 242 P CA -0.015 62.934 63.100 -0.251 0.000 0.771 242 P CB 0.927 32.510 31.700 -0.194 0.000 0.864 243 L N 2.438 123.455 121.223 -0.343 0.000 2.399 243 L HA 0.499 4.838 4.340 -0.002 0.000 0.266 243 L C 1.048 177.759 176.870 -0.264 0.000 1.114 243 L CA 0.080 54.759 54.840 -0.270 0.000 0.804 243 L CB 1.111 42.973 42.059 -0.328 0.000 1.146 243 L HN 0.596 nan 8.230 nan 0.000 0.451 244 S N 0.108 115.667 115.700 -0.233 0.000 2.615 244 S HA 0.402 4.871 4.470 -0.002 0.000 0.269 244 S C -0.092 174.373 174.600 -0.225 0.000 1.161 244 S CA -0.739 57.352 58.200 -0.182 0.000 0.817 244 S CB 0.671 63.826 63.200 -0.075 0.000 1.131 244 S HN 0.374 nan 8.310 nan 0.000 0.467 245 F N 1.390 121.300 119.950 -0.067 0.000 2.802 245 F HA 0.113 4.638 4.527 -0.002 0.000 0.300 245 F C 1.593 177.364 175.800 -0.048 0.000 1.168 245 F CA 0.271 58.234 58.000 -0.061 0.000 1.433 245 F CB -0.274 38.682 39.000 -0.074 0.000 1.115 245 F HN 0.565 nan 8.300 nan 0.000 0.582 246 D N 0.302 120.750 120.400 0.080 0.000 2.170 246 D HA -0.217 4.422 4.640 -0.002 0.000 0.193 246 D C 1.338 177.656 176.300 0.030 0.000 1.004 246 D CA 1.445 55.469 54.000 0.041 0.000 0.860 246 D CB -0.248 40.558 40.800 0.010 0.000 0.931 246 D HN 0.255 nan 8.370 nan 0.000 0.448 247 N N -0.386 118.318 118.700 0.006 0.000 2.200 247 N HA 0.169 4.907 4.740 -0.002 0.000 0.224 247 N C -0.214 175.296 175.510 -0.000 0.000 1.179 247 N CA -0.081 52.970 53.050 0.002 0.000 0.877 247 N CB 1.428 39.910 38.487 -0.010 0.000 1.072 247 N HN 0.214 nan 8.380 nan 0.000 0.519 248 I N 1.233 121.809 120.570 0.010 0.000 2.312 248 I HA 0.124 4.293 4.170 -0.002 0.000 0.290 248 I C 1.157 177.326 176.117 0.085 0.000 1.008 248 I CA -0.105 61.204 61.300 0.015 0.000 1.226 248 I CB 1.427 39.366 38.000 -0.100 0.000 1.371 248 I HN -0.023 nan 8.210 nan 0.000 0.468 249 T N -0.191 114.396 114.554 0.056 0.000 3.010 249 T HA 0.145 4.493 4.350 -0.002 0.000 0.257 249 T C 0.539 175.268 174.700 0.048 0.000 1.020 249 T CA -0.264 61.866 62.100 0.051 0.000 0.938 249 T CB 0.394 69.282 68.868 0.033 0.000 1.049 249 T HN 0.401 nan 8.240 nan 0.000 0.522 250 S N 0.804 116.537 115.700 0.054 0.000 2.536 250 S HA 0.582 5.051 4.470 -0.002 0.000 0.287 250 S C -0.372 174.270 174.600 0.071 0.000 1.101 250 S CA -0.596 57.636 58.200 0.054 0.000 0.950 250 S CB 1.618 64.848 63.200 0.049 0.000 1.056 250 S HN 0.234 nan 8.310 nan 0.000 0.481 251 V N 7.001 126.957 119.914 0.070 0.000 2.583 251 V HA 0.129 4.247 4.120 -0.002 0.000 0.302 251 V C -1.494 174.690 176.094 0.151 0.000 1.033 251 V CA -0.250 62.106 62.300 0.093 0.000 1.194 251 V CB -0.478 31.410 31.823 0.108 0.000 0.879 251 V HN 0.723 nan 8.190 nan 0.000 0.482 252 P HA 0.397 nan 4.420 nan 0.000 0.287 252 P C -0.636 176.858 177.300 0.323 0.000 1.296 252 P CA -1.033 62.197 63.100 0.217 0.000 0.811 252 P CB 1.095 32.882 31.700 0.145 0.000 1.211 253 R N -0.780 119.879 120.500 0.264 0.000 2.438 253 R HA 0.422 4.761 4.340 -0.002 0.000 0.287 253 R C 1.229 177.726 176.300 0.329 0.000 1.077 253 R CA 0.068 56.300 56.100 0.220 0.000 1.034 253 R CB 0.152 30.534 30.300 0.136 0.000 0.993 253 R HN 0.650 nan 8.270 nan 0.000 0.459 254 G N 1.396 110.297 108.800 0.167 0.000 3.575 254 G HA2 0.317 4.275 3.960 -0.002 0.000 0.273 254 G HA3 0.317 4.275 3.960 -0.002 0.000 0.273 254 G C 0.785 175.792 174.900 0.177 0.000 1.053 254 G CA 0.245 45.465 45.100 0.200 0.000 0.803 254 G HN 0.937 nan 8.290 nan 0.000 0.528 255 G N 1.430 110.025 108.800 -0.342 0.000 2.591 255 G HA2 -0.359 3.600 3.960 -0.002 0.000 0.298 255 G HA3 -0.359 3.600 3.960 -0.002 0.000 0.298 255 G C 0.643 174.983 174.900 -0.934 0.000 1.195 255 G CA 0.320 44.549 45.100 -1.453 0.000 0.989 255 G HN 0.349 nan 8.290 nan 0.000 0.551 256 N N 2.434 120.442 118.700 -1.154 0.000 2.320 256 N HA 0.502 5.241 4.740 -0.002 0.000 0.237 256 N C 0.881 176.169 175.510 -0.371 0.000 1.129 256 N CA 0.762 53.276 53.050 -0.893 0.000 0.854 256 N CB 0.250 38.046 38.487 -1.152 0.000 1.083 256 N HN 0.916 nan 8.380 nan 0.000 0.504 257 A N -0.486 122.345 122.820 0.017 0.000 2.386 257 A HA 0.439 4.757 4.320 -0.002 0.000 0.246 257 A C 1.624 179.297 177.584 0.148 0.000 1.089 257 A CA 0.281 52.476 52.037 0.264 0.000 0.790 257 A CB -0.014 19.082 19.000 0.160 0.000 1.042 257 A HN 0.281 nan 8.150 nan 0.000 0.497 258 G N -0.499 108.424 108.800 0.204 0.000 2.471 258 G HA2 0.347 4.306 3.960 -0.002 0.000 0.219 258 G HA3 0.347 4.306 3.960 -0.002 0.000 0.219 258 G C 1.326 176.249 174.900 0.039 0.000 1.125 258 G CA 1.105 46.315 45.100 0.183 0.000 0.775 258 G HN 2.220 nan 8.290 nan 0.000 0.548 259 G N -0.163 108.630 108.800 -0.010 0.000 2.591 259 G HA2 -0.139 3.819 3.960 -0.002 0.000 0.298 259 G HA3 -0.139 3.819 3.960 -0.002 0.000 0.298 259 G C 1.410 176.321 174.900 0.019 0.000 1.195 259 G CA 0.729 45.818 45.100 -0.020 0.000 0.989 259 G HN 1.203 nan 8.290 nan 0.000 0.551 260 G N 1.213 110.016 108.800 0.005 0.000 2.650 260 G HA2 0.479 4.438 3.960 -0.002 0.000 0.214 260 G HA3 0.479 4.438 3.960 -0.002 0.000 0.214 260 G C 0.998 175.901 174.900 0.005 0.000 1.136 260 G CA 1.348 46.453 45.100 0.008 0.000 0.789 260 G HN 1.495 nan 8.290 nan 0.000 0.536 261 G N -0.788 108.018 108.800 0.009 0.000 2.557 261 G HA2 0.490 4.449 3.960 -0.002 0.000 0.292 261 G HA3 0.490 4.449 3.960 -0.002 0.000 0.292 261 G C -0.091 174.846 174.900 0.062 0.000 1.237 261 G CA -0.614 44.504 45.100 0.029 0.000 0.978 261 G HN 0.369 nan 8.290 nan 0.000 0.498 262 Q N -0.179 119.669 119.800 0.079 0.000 2.396 262 Q HA 0.220 4.558 4.340 -0.002 0.000 0.221 262 Q C -2.182 173.933 176.000 0.192 0.000 1.025 262 Q CA -1.220 54.642 55.803 0.097 0.000 0.946 262 Q CB 0.340 29.123 28.738 0.074 0.000 1.224 262 Q HN 0.237 nan 8.270 nan 0.000 0.539 263 P HA 0.027 nan 4.420 nan 0.000 0.262 263 P C -0.724 176.840 177.300 0.440 0.000 1.182 263 P CA 0.410 63.717 63.100 0.345 0.000 0.761 263 P CB 0.486 32.404 31.700 0.364 0.000 0.795 264 G N 1.457 110.519 108.800 0.438 0.000 2.687 264 G HA2 0.611 4.570 3.960 -0.002 0.000 0.291 264 G HA3 0.611 4.570 3.960 -0.002 0.000 0.291 264 G C -2.410 172.333 174.900 -0.261 0.000 1.420 264 G CA -0.462 44.747 45.100 0.182 0.000 0.796 264 G HN 0.508 nan 8.290 nan 0.000 0.485 265 W N -0.241 120.315 121.300 -1.240 0.000 3.059 265 W HA 0.517 5.176 4.660 -0.002 0.000 0.329 265 W C -1.647 174.387 176.519 -0.808 0.000 1.246 265 W CA -0.869 55.871 57.345 -1.008 0.000 1.190 265 W CB 2.215 30.835 29.460 -1.400 0.000 1.423 265 W HN 0.562 nan 8.180 nan 0.000 0.571 266 M N 4.034 123.254 119.600 -0.633 0.000 2.077 266 M HA 0.405 4.884 4.480 -0.002 0.000 0.348 266 M C -1.297 175.052 176.300 0.081 0.000 1.252 266 M CA 0.234 55.419 55.300 -0.193 0.000 1.096 266 M CB 0.050 32.521 32.600 -0.215 0.000 1.568 266 M HN 0.171 nan 8.290 nan 0.000 0.456 267 L N 5.172 126.520 121.223 0.208 0.000 2.307 267 L HA 0.477 4.816 4.340 -0.002 0.000 0.284 267 L C 0.122 177.104 176.870 0.186 0.000 1.023 267 L CA -1.001 53.991 54.840 0.253 0.000 0.810 267 L CB 1.391 43.642 42.059 0.320 0.000 1.231 267 L HN 0.608 nan 8.230 nan 0.000 0.423 268 K N 1.614 121.971 120.400 -0.073 0.000 2.448 268 K HA 0.214 4.533 4.320 -0.002 0.000 0.278 268 K C -0.591 175.924 176.600 -0.143 0.000 1.009 268 K CA -0.197 55.780 56.287 -0.518 0.000 0.995 268 K CB 0.622 32.599 32.500 -0.871 0.000 0.917 268 K HN 0.543 nan 8.250 nan 0.000 0.481 269 C N 1.644 120.855 119.300 -0.149 0.000 2.710 269 C HA 0.319 4.778 4.460 -0.002 0.000 0.367 269 C C 0.059 175.128 174.990 0.132 0.000 1.315 269 C CA -1.047 57.995 59.018 0.040 0.000 1.764 269 C CB 1.280 28.999 27.740 -0.035 0.000 2.182 269 C HN 0.784 nan 8.230 nan 0.000 0.491 270 K N 0.394 120.865 120.400 0.119 0.000 2.491 270 K HA 0.314 4.633 4.320 -0.002 0.000 0.279 270 K C 1.022 177.658 176.600 0.059 0.000 1.026 270 K CA 1.529 57.878 56.287 0.104 0.000 1.070 270 K CB -0.302 32.235 32.500 0.062 0.000 0.887 270 K HN 1.178 nan 8.250 nan 0.000 0.481 271 G N 4.738 113.537 108.800 -0.002 0.000 2.176 271 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.232 271 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.232 271 G C 0.637 175.478 174.900 -0.099 0.000 0.986 271 G CA 0.309 45.365 45.100 -0.074 0.000 0.643 271 G HN 0.911 nan 8.290 nan 0.000 0.522 272 W N 1.076 122.317 121.300 -0.098 0.000 2.364 272 W HA -0.024 4.635 4.660 -0.003 0.000 0.281 272 W C 1.196 177.711 176.519 -0.006 0.000 1.219 272 W CA 1.468 58.739 57.345 -0.124 0.000 1.220 272 W CB -0.676 28.571 29.460 -0.354 0.000 1.127 272 W HN 0.398 nan 8.180 nan 0.000 0.556 273 E N 0.998 120.676 120.200 -0.870 0.000 2.110 273 E HA -0.169 4.179 4.350 -0.002 0.000 0.193 273 E C 2.299 178.744 176.600 -0.258 0.000 0.988 273 E CA 3.166 59.108 56.400 -0.764 0.000 0.804 273 E CB -0.566 28.612 29.700 -0.871 0.000 0.745 273 E HN 0.415 nan 8.360 nan 0.000 0.458 274 T N -2.849 111.597 114.554 -0.180 0.000 2.985 274 T HA 0.073 4.422 4.350 -0.002 0.000 0.254 274 T C 0.210 174.909 174.700 -0.003 0.000 1.021 274 T CA -0.150 61.905 62.100 -0.075 0.000 0.957 274 T CB 0.343 69.162 68.868 -0.081 0.000 1.047 274 T HN -0.107 nan 8.240 nan 0.000 0.511 275 D N 1.071 121.490 120.400 0.032 0.000 2.454 275 D HA 0.618 5.256 4.640 -0.002 0.000 0.247 275 D C 1.076 177.485 176.300 0.181 0.000 1.129 275 D CA -0.520 53.531 54.000 0.086 0.000 0.877 275 D CB 1.385 42.226 40.800 0.069 0.000 1.082 275 D HN 0.117 nan 8.370 nan 0.000 0.537 276 A N 3.410 126.338 122.820 0.180 0.000 2.131 276 A HA -0.115 4.204 4.320 -0.002 0.000 0.220 276 A C 1.029 178.792 177.584 0.299 0.000 1.158 276 A CA 1.066 53.248 52.037 0.242 0.000 0.665 276 A CB 0.095 19.172 19.000 0.128 0.000 0.795 276 A HN 0.490 nan 8.150 nan 0.000 0.460 277 D N -1.097 119.456 120.400 0.254 0.000 2.462 277 D HA 0.132 4.770 4.640 -0.002 0.000 0.221 277 D C 0.025 176.495 176.300 0.282 0.000 1.173 277 D CA 0.151 54.294 54.000 0.239 0.000 0.831 277 D CB 0.280 41.149 40.800 0.116 0.000 1.001 277 D HN 0.167 nan 8.370 nan 0.000 0.499 278 S N 0.763 116.643 115.700 0.300 0.000 3.919 278 S HA 0.237 4.706 4.470 -0.002 0.000 0.245 278 S C -1.018 173.554 174.600 -0.047 0.000 1.344 278 S CA -0.204 58.051 58.200 0.092 0.000 0.896 278 S CB -0.609 62.618 63.200 0.045 0.000 1.557 278 S HN 0.031 nan 8.310 nan 0.000 0.468 279 Y N 0.368 120.670 120.300 0.003 0.000 2.609 279 Y HA 0.512 5.061 4.550 -0.001 0.000 0.336 279 Y C -0.228 175.658 175.900 -0.024 0.000 1.129 279 Y CA -1.178 56.930 58.100 0.013 0.000 1.040 279 Y CB 1.682 40.155 38.460 0.022 0.000 1.310 279 Y HN 0.241 nan 8.280 nan 0.000 0.460 280 V N -1.227 118.787 119.914 0.167 0.000 2.914 280 V HA 0.599 4.718 4.120 -0.002 0.000 0.314 280 V C -1.760 174.460 176.094 0.211 0.000 1.084 280 V CA -1.173 61.200 62.300 0.123 0.000 0.963 280 V CB 2.130 33.962 31.823 0.014 0.000 1.025 280 V HN 0.729 nan 8.190 nan 0.000 0.432 281 Y N 3.142 123.504 120.300 0.102 0.000 2.341 281 Y HA 0.665 5.214 4.550 -0.001 0.000 0.340 281 Y C -0.912 175.110 175.900 0.203 0.000 0.997 281 Y CA -0.747 57.417 58.100 0.108 0.000 1.149 281 Y CB 1.474 39.947 38.460 0.022 0.000 1.171 281 Y HN 0.763 nan 8.280 nan 0.000 0.494 282 F N 5.123 124.895 119.950 -0.296 0.000 2.460 282 F HA 0.431 4.957 4.527 -0.002 0.000 0.341 282 F C -0.554 175.250 175.800 0.007 0.000 1.130 282 F CA -0.482 57.516 58.000 -0.003 0.000 0.962 282 F CB 1.121 40.234 39.000 0.189 0.000 1.171 282 F HN 0.339 nan 8.300 nan 0.000 0.436 283 T N 7.448 121.921 114.554 -0.136 0.000 2.767 283 T HA 0.440 4.789 4.350 -0.002 0.000 0.284 283 T C 0.293 175.024 174.700 0.052 0.000 0.973 283 T CA -0.335 61.813 62.100 0.081 0.000 0.996 283 T CB 0.724 69.662 68.868 0.116 0.000 0.927 283 T HN 0.394 nan 8.240 nan 0.000 0.456 284 I N 3.499 124.247 120.570 0.298 0.000 2.224 284 I HA 0.295 4.464 4.170 -0.002 0.000 0.293 284 I C 0.993 177.229 176.117 0.199 0.000 1.155 284 I CA -0.551 60.911 61.300 0.270 0.000 1.297 284 I CB -0.068 38.084 38.000 0.253 0.000 1.487 284 I HN 0.634 nan 8.210 nan 0.000 0.564 285 A N 3.960 126.866 122.820 0.143 0.000 2.477 285 A HA 0.482 4.800 4.320 -0.002 0.000 0.246 285 A C 1.496 179.167 177.584 0.144 0.000 1.078 285 A CA 0.338 52.444 52.037 0.115 0.000 0.770 285 A CB 0.662 19.707 19.000 0.075 0.000 1.011 285 A HN 0.805 nan 8.150 nan 0.000 0.494 286 A N 2.504 125.384 122.820 0.099 0.000 1.883 286 A HA -0.243 4.076 4.320 -0.002 0.000 0.217 286 A C 1.853 179.524 177.584 0.145 0.000 1.186 286 A CA 2.352 54.443 52.037 0.090 0.000 0.624 286 A CB -0.883 18.140 19.000 0.037 0.000 0.822 286 A HN 1.168 nan 8.150 nan 0.000 0.444 287 N N -0.966 117.802 118.700 0.114 0.000 2.331 287 N HA -0.056 4.683 4.740 -0.002 0.000 0.180 287 N C 1.164 176.764 175.510 0.149 0.000 1.019 287 N CA 1.434 54.552 53.050 0.114 0.000 0.881 287 N CB -0.356 38.173 38.487 0.070 0.000 0.972 287 N HN 0.453 nan 8.380 nan 0.000 0.435 288 M N -0.684 119.015 119.600 0.165 0.000 2.626 288 M HA 0.110 4.589 4.480 -0.002 0.000 0.262 288 M C 0.547 176.970 176.300 0.206 0.000 1.256 288 M CA -0.310 55.080 55.300 0.149 0.000 0.981 288 M CB -0.192 32.467 32.600 0.097 0.000 1.492 288 M HN 0.397 nan 8.290 nan 0.000 0.474 289 W N 2.474 123.814 121.300 0.067 0.000 2.476 289 W HA 0.012 4.672 4.660 -0.001 0.000 0.281 289 W C -1.450 175.129 176.519 0.100 0.000 1.230 289 W CA 0.871 58.268 57.345 0.086 0.000 1.287 289 W CB -0.798 28.712 29.460 0.085 0.000 1.108 289 W HN 0.169 nan 8.180 nan 0.000 0.567 290 P HA -0.214 nan 4.420 nan 0.000 0.215 290 P C 1.296 178.528 177.300 -0.113 0.000 1.153 290 P CA 2.290 65.322 63.100 -0.113 0.000 0.853 290 P CB -0.167 31.550 31.700 0.029 0.000 0.788 291 Q N -0.738 119.054 119.800 -0.014 0.000 2.124 291 Q HA -0.112 4.227 4.340 -0.002 0.000 0.202 291 Q C 2.127 178.078 176.000 -0.082 0.000 0.977 291 Q CA 1.299 57.132 55.803 0.051 0.000 0.850 291 Q CB -0.955 27.854 28.738 0.118 0.000 0.901 291 Q HN 0.284 nan 8.270 nan 0.000 0.429 292 I N -0.779 119.705 120.570 -0.143 0.000 2.315 292 I HA -0.284 3.885 4.170 -0.002 0.000 0.248 292 I C 1.835 177.744 176.117 -0.347 0.000 1.117 292 I CA 0.566 61.754 61.300 -0.187 0.000 1.404 292 I CB -0.217 37.752 38.000 -0.051 0.000 1.071 292 I HN 0.271 nan 8.210 nan 0.000 0.419 293 C N 0.636 119.640 119.300 -0.495 0.000 2.435 293 C HA -0.129 4.330 4.460 -0.002 0.000 0.279 293 C C 2.372 177.213 174.990 -0.250 0.000 1.321 293 C CA 0.647 59.408 59.018 -0.428 0.000 1.752 293 C CB -1.002 26.451 27.740 -0.477 0.000 1.959 293 C HN 0.518 nan 8.230 nan 0.000 0.500 294 D N 0.261 120.558 120.400 -0.173 0.000 2.077 294 D HA -0.130 4.509 4.640 -0.002 0.000 0.196 294 D C 2.079 178.286 176.300 -0.155 0.000 0.986 294 D CA 0.965 54.941 54.000 -0.040 0.000 0.829 294 D CB -0.614 40.295 40.800 0.182 0.000 0.983 294 D HN 0.390 nan 8.370 nan 0.000 0.453 295 M N 0.335 119.585 119.600 -0.583 0.000 2.082 295 M HA -0.161 4.318 4.480 -0.002 0.000 0.258 295 M C 1.399 177.463 176.300 -0.394 0.000 1.069 295 M CA 1.406 56.131 55.300 -0.959 0.000 1.102 295 M CB 0.068 31.873 32.600 -1.324 0.000 1.336 295 M HN -0.058 nan 8.290 nan 0.000 0.404 296 I N 0.134 120.506 120.570 -0.330 0.000 3.251 296 I HA -0.072 4.097 4.170 -0.002 0.000 0.277 296 I C 0.262 176.323 176.117 -0.093 0.000 1.268 296 I CA 0.653 61.826 61.300 -0.211 0.000 1.449 296 I CB -1.586 36.303 38.000 -0.186 0.000 1.083 296 I HN 0.387 nan 8.210 nan 0.000 0.464 297 D N 2.601 122.940 120.400 -0.100 0.000 2.848 297 D HA -0.221 4.418 4.640 -0.002 0.000 0.245 297 D C 0.070 176.270 176.300 -0.166 0.000 1.122 297 D CA 0.613 54.566 54.000 -0.078 0.000 0.769 297 D CB -0.868 39.928 40.800 -0.007 0.000 1.025 297 D HN 0.341 nan 8.370 nan 0.000 0.423 298 K N 1.029 121.266 120.400 -0.273 0.000 3.050 298 K HA 0.176 4.495 4.320 -0.002 0.000 0.185 298 K C -1.975 174.395 176.600 -0.383 0.000 1.147 298 K CA -1.152 54.846 56.287 -0.482 0.000 0.916 298 K CB 1.653 33.581 32.500 -0.953 0.000 1.119 298 K HN 0.039 nan 8.250 nan 0.000 0.605 299 P HA -0.125 nan 4.420 nan 0.000 0.230 299 P C 0.387 177.618 177.300 -0.115 0.000 1.158 299 P CA 0.948 63.961 63.100 -0.145 0.000 0.769 299 P CB 0.496 32.141 31.700 -0.092 0.000 0.807 300 E N -0.404 119.674 120.200 -0.204 0.000 2.070 300 E HA -0.184 4.165 4.350 -0.002 0.000 0.197 300 E C 1.674 178.297 176.600 0.038 0.000 1.004 300 E CA 1.401 57.716 56.400 -0.141 0.000 0.805 300 E CB -0.842 28.686 29.700 -0.287 0.000 0.744 300 E HN 0.341 nan 8.360 nan 0.000 0.451 301 W N 1.195 122.416 121.300 -0.131 0.000 2.595 301 W HA 0.079 4.740 4.660 0.001 0.000 0.257 301 W C 1.516 178.168 176.519 0.221 0.000 1.267 301 W CA 0.276 57.611 57.345 -0.016 0.000 1.300 301 W CB -0.484 28.959 29.460 -0.029 0.000 1.120 301 W HN 0.121 nan 8.180 nan 0.000 0.618 302 K N 0.014 120.568 120.400 0.257 0.000 2.113 302 K HA -0.167 4.152 4.320 -0.002 0.000 0.208 302 K C 1.038 177.799 176.600 0.268 0.000 1.047 302 K CA 1.683 58.097 56.287 0.212 0.000 0.928 302 K CB -0.131 32.405 32.500 0.060 0.000 0.716 302 K HN 0.063 nan 8.250 nan 0.000 0.446 303 D N 0.021 120.547 120.400 0.209 0.000 2.417 303 D HA -0.031 4.608 4.640 -0.002 0.000 0.207 303 D C -0.062 176.342 176.300 0.172 0.000 1.075 303 D CA 0.133 54.231 54.000 0.164 0.000 0.851 303 D CB 0.239 41.103 40.800 0.106 0.000 0.976 303 D HN 0.100 nan 8.370 nan 0.000 0.505 304 D N 2.317 122.856 120.400 0.233 0.000 2.371 304 D HA 0.006 4.645 4.640 -0.002 0.000 0.256 304 D C -1.335 175.080 176.300 0.191 0.000 1.193 304 D CA -1.547 52.591 54.000 0.229 0.000 0.881 304 D CB 2.131 43.129 40.800 0.329 0.000 1.143 304 D HN -0.028 nan 8.370 nan 0.000 0.473 305 P HA -0.101 nan 4.420 nan 0.000 0.220 305 P C 0.840 178.119 177.300 -0.035 0.000 1.148 305 P CA 0.692 63.813 63.100 0.034 0.000 0.803 305 P CB 0.189 31.899 31.700 0.016 0.000 0.782 306 A N -2.135 120.665 122.820 -0.034 0.000 2.167 306 A HA -0.065 4.254 4.320 -0.002 0.000 0.214 306 A C 1.561 178.869 177.584 -0.460 0.000 1.151 306 A CA 0.857 52.762 52.037 -0.221 0.000 0.735 306 A CB -1.060 17.810 19.000 -0.217 0.000 0.802 306 A HN 0.152 nan 8.150 nan 0.000 0.467 307 Y N -0.549 119.603 120.300 -0.246 0.000 2.589 307 Y HA 0.045 4.595 4.550 -0.000 0.000 0.271 307 Y C 1.682 177.271 175.900 -0.519 0.000 1.107 307 Y CA 0.463 58.337 58.100 -0.376 0.000 1.273 307 Y CB 0.152 38.459 38.460 -0.253 0.000 1.266 307 Y HN 0.483 nan 8.280 nan 0.000 0.504 308 N N -0.317 118.326 118.700 -0.095 0.000 2.370 308 N HA 0.022 4.761 4.740 -0.002 0.000 0.198 308 N C -0.109 175.224 175.510 -0.295 0.000 1.156 308 N CA 0.402 53.327 53.050 -0.209 0.000 0.839 308 N CB 0.163 38.797 38.487 0.245 0.000 0.989 308 N HN 0.055 nan 8.380 nan 0.000 0.468 309 T N -1.451 112.901 114.554 -0.338 0.000 2.909 309 T HA 0.273 4.621 4.350 -0.002 0.000 0.299 309 T C -0.053 174.500 174.700 -0.245 0.000 1.073 309 T CA -0.877 61.097 62.100 -0.209 0.000 0.999 309 T CB 0.456 69.257 68.868 -0.112 0.000 1.098 309 T HN -0.006 nan 8.240 nan 0.000 0.477 310 F N 3.144 122.941 119.950 -0.254 0.000 2.120 310 F HA -0.061 4.465 4.527 -0.002 0.000 0.300 310 F C 1.845 177.516 175.800 -0.215 0.000 1.095 310 F CA 2.054 59.917 58.000 -0.227 0.000 1.249 310 F CB 0.050 38.965 39.000 -0.143 0.000 0.995 310 F HN 0.707 nan 8.300 nan 0.000 0.480 311 E N 0.153 120.267 120.200 -0.142 0.000 2.110 311 E HA -0.058 4.291 4.350 -0.002 0.000 0.193 311 E C 2.470 178.880 176.600 -0.317 0.000 0.988 311 E CA 1.220 57.489 56.400 -0.218 0.000 0.804 311 E CB -0.960 28.702 29.700 -0.064 0.000 0.745 311 E HN 0.525 nan 8.360 nan 0.000 0.458 312 G N 0.232 108.843 108.800 -0.315 0.000 2.403 312 G HA2 -0.234 3.724 3.960 -0.002 0.000 0.216 312 G HA3 -0.234 3.724 3.960 -0.002 0.000 0.216 312 G C 1.498 176.099 174.900 -0.498 0.000 1.154 312 G CA 0.266 45.150 45.100 -0.359 0.000 0.784 312 G HN 0.109 nan 8.290 nan 0.000 0.538 313 R N -0.262 119.893 120.500 -0.576 0.000 2.193 313 R HA 0.105 4.443 4.340 -0.002 0.000 0.213 313 R C 2.435 178.388 176.300 -0.579 0.000 1.055 313 R CA 0.393 56.108 56.100 -0.642 0.000 0.995 313 R CB -0.399 29.504 30.300 -0.662 0.000 0.893 313 R HN 0.245 nan 8.270 nan 0.000 0.459 314 V N 2.956 122.514 119.914 -0.593 0.000 2.363 314 V HA -0.301 3.818 4.120 -0.002 0.000 0.254 314 V C 1.113 176.979 176.094 -0.381 0.000 1.074 314 V CA 2.643 64.632 62.300 -0.520 0.000 1.069 314 V CB -0.334 31.202 31.823 -0.479 0.000 0.659 314 V HN 0.511 nan 8.190 nan 0.000 0.455 315 D N -0.840 119.344 120.400 -0.361 0.000 2.339 315 D HA -0.019 4.620 4.640 -0.002 0.000 0.217 315 D C 1.194 177.308 176.300 -0.311 0.000 1.050 315 D CA 0.500 54.326 54.000 -0.290 0.000 0.856 315 D CB -0.144 40.510 40.800 -0.244 0.000 0.922 315 D HN 0.685 nan 8.370 nan 0.000 0.518 316 K N -0.105 120.056 120.400 -0.398 0.000 2.817 316 K HA 0.145 4.463 4.320 -0.002 0.000 0.183 316 K C 0.534 176.868 176.600 -0.444 0.000 1.145 316 K CA -0.420 55.632 56.287 -0.392 0.000 1.114 316 K CB -0.087 32.165 32.500 -0.414 0.000 0.767 316 K HN -0.011 nan 8.250 nan 0.000 0.453 317 L N 0.945 121.883 121.223 -0.475 0.000 2.201 317 L HA 0.082 4.421 4.340 -0.002 0.000 0.212 317 L C 1.752 178.333 176.870 -0.482 0.000 1.105 317 L CA 1.626 56.163 54.840 -0.505 0.000 0.775 317 L CB -0.239 41.564 42.059 -0.426 0.000 0.913 317 L HN 0.324 nan 8.230 nan 0.000 0.440 318 M N -1.171 118.129 119.600 -0.500 0.000 2.288 318 M HA -0.056 4.423 4.480 -0.002 0.000 0.266 318 M C 1.674 177.827 176.300 -0.245 0.000 1.072 318 M CA 0.907 55.900 55.300 -0.513 0.000 1.132 318 M CB -1.123 30.703 32.600 -1.289 0.000 1.386 318 M HN 0.219 nan 8.290 nan 0.000 0.432 319 D N 0.634 120.905 120.400 -0.214 0.000 2.178 319 D HA -0.102 4.536 4.640 -0.002 0.000 0.201 319 D C 2.054 178.350 176.300 -0.008 0.000 0.980 319 D CA 0.883 54.843 54.000 -0.066 0.000 0.842 319 D CB 0.085 40.841 40.800 -0.074 0.000 0.948 319 D HN 0.323 nan 8.370 nan 0.000 0.472 320 I N -0.086 120.414 120.570 -0.116 0.000 2.286 320 I HA -0.223 3.946 4.170 -0.002 0.000 0.245 320 I C 1.991 178.122 176.117 0.024 0.000 1.104 320 I CA 0.876 62.159 61.300 -0.029 0.000 1.397 320 I CB -0.156 37.730 38.000 -0.190 0.000 1.072 320 I HN -0.125 nan 8.210 nan 0.000 0.417 321 F N 0.969 120.905 119.950 -0.024 0.000 2.126 321 F HA -0.257 4.269 4.527 -0.002 0.000 0.299 321 F C 2.787 178.552 175.800 -0.057 0.000 1.096 321 F CA 1.513 59.480 58.000 -0.055 0.000 1.255 321 F CB -0.370 38.545 39.000 -0.141 0.000 0.997 321 F HN 0.062 nan 8.300 nan 0.000 0.479 322 S N 0.027 115.824 115.700 0.161 0.000 2.383 322 S HA -0.237 4.232 4.470 -0.002 0.000 0.229 322 S C 1.720 176.384 174.600 0.108 0.000 1.030 322 S CA 1.403 59.675 58.200 0.121 0.000 1.002 322 S CB -0.634 62.645 63.200 0.132 0.000 0.829 322 S HN 0.388 nan 8.310 nan 0.000 0.467 323 F N 1.966 121.918 119.950 0.003 0.000 2.187 323 F HA 0.120 4.646 4.527 -0.003 0.000 0.295 323 F C 1.795 177.513 175.800 -0.137 0.000 1.091 323 F CA 0.673 58.664 58.000 -0.015 0.000 1.308 323 F CB -0.361 38.693 39.000 0.090 0.000 1.030 323 F HN 0.092 nan 8.300 nan 0.000 0.487 324 I N 0.228 120.625 120.570 -0.288 0.000 2.286 324 I HA -0.281 3.888 4.170 -0.002 0.000 0.248 324 I C 2.422 177.933 176.117 -1.010 0.000 1.115 324 I CA 1.718 62.610 61.300 -0.680 0.000 1.392 324 I CB -0.618 37.014 38.000 -0.612 0.000 1.065 324 I HN 0.245 nan 8.210 nan 0.000 0.418 325 E N 0.862 120.700 120.200 -0.603 0.000 2.118 325 E HA -0.257 4.092 4.350 -0.002 0.000 0.195 325 E C 2.122 178.481 176.600 -0.401 0.000 0.992 325 E CA 2.087 58.195 56.400 -0.487 0.000 0.804 325 E CB 0.036 29.648 29.700 -0.147 0.000 0.741 325 E HN 0.589 nan 8.360 nan 0.000 0.458 326 T N -1.297 113.050 114.554 -0.344 0.000 2.881 326 T HA -0.099 4.250 4.350 -0.002 0.000 0.270 326 T C 1.687 176.247 174.700 -0.233 0.000 1.068 326 T CA 1.033 62.998 62.100 -0.225 0.000 1.131 326 T CB -0.112 68.646 68.868 -0.184 0.000 0.871 326 T HN -0.061 nan 8.240 nan 0.000 0.479 327 K N 0.307 120.465 120.400 -0.403 0.000 2.365 327 K HA 0.220 4.538 4.320 -0.002 0.000 0.199 327 K C 1.043 177.783 176.600 0.233 0.000 1.045 327 K CA 0.431 56.633 56.287 -0.141 0.000 0.962 327 K CB -0.363 32.035 32.500 -0.170 0.000 0.759 327 K HN 0.448 nan 8.250 nan 0.000 0.469 328 F N -0.783 119.199 119.950 0.053 0.000 2.749 328 F HA 0.332 4.858 4.527 -0.002 0.000 0.300 328 F C 1.776 177.605 175.800 0.048 0.000 1.103 328 F CA -0.686 57.366 58.000 0.086 0.000 1.342 328 F CB -0.927 38.092 39.000 0.033 0.000 1.098 328 F HN -0.101 nan 8.300 nan 0.000 0.586 329 A N -0.213 122.721 122.820 0.190 0.000 2.076 329 A HA -0.229 4.089 4.320 -0.002 0.000 0.220 329 A C 1.740 179.395 177.584 0.117 0.000 1.160 329 A CA 2.200 54.327 52.037 0.150 0.000 0.653 329 A CB -0.611 18.455 19.000 0.110 0.000 0.801 329 A HN 0.277 nan 8.150 nan 0.000 0.455 330 D N -1.245 119.209 120.400 0.090 0.000 2.398 330 D HA 0.150 4.789 4.640 -0.002 0.000 0.210 330 D C 0.084 176.406 176.300 0.036 0.000 1.094 330 D CA 0.197 54.223 54.000 0.044 0.000 0.839 330 D CB 0.092 40.896 40.800 0.006 0.000 0.963 330 D HN 0.352 nan 8.370 nan 0.000 0.506 331 K N 0.686 121.129 120.400 0.071 0.000 2.316 331 K HA 0.311 4.630 4.320 -0.002 0.000 0.251 331 K C -0.813 175.815 176.600 0.048 0.000 0.934 331 K CA -1.028 55.290 56.287 0.053 0.000 0.802 331 K CB 1.856 34.398 32.500 0.069 0.000 1.171 331 K HN 0.014 nan 8.250 nan 0.000 0.426 332 D N 1.025 121.449 120.400 0.040 0.000 2.377 332 D HA -0.021 4.618 4.640 -0.002 0.000 0.245 332 D C 0.907 177.178 176.300 -0.049 0.000 1.196 332 D CA -0.403 53.609 54.000 0.019 0.000 0.962 332 D CB 0.804 41.647 40.800 0.073 0.000 1.127 332 D HN 0.547 nan 8.370 nan 0.000 0.471 333 K N -0.105 120.191 120.400 -0.173 0.000 2.152 333 K HA -0.188 4.131 4.320 -0.002 0.000 0.206 333 K C 1.496 177.917 176.600 -0.299 0.000 1.048 333 K CA 1.185 57.292 56.287 -0.300 0.000 0.933 333 K CB -0.529 31.721 32.500 -0.417 0.000 0.721 333 K HN 0.348 nan 8.250 nan 0.000 0.447 334 F N 2.199 122.162 119.950 0.022 0.000 2.234 334 F HA 0.061 4.587 4.527 -0.002 0.000 0.296 334 F C 2.200 178.023 175.800 0.037 0.000 1.089 334 F CA 0.844 58.862 58.000 0.029 0.000 1.343 334 F CB -0.299 38.720 39.000 0.031 0.000 1.040 334 F HN 0.051 nan 8.300 nan 0.000 0.498 335 E N 0.160 120.473 120.200 0.189 0.000 2.106 335 E HA -0.134 4.215 4.350 -0.002 0.000 0.192 335 E C 2.361 179.051 176.600 0.151 0.000 0.984 335 E CA 1.305 57.788 56.400 0.140 0.000 0.806 335 E CB -0.286 29.468 29.700 0.090 0.000 0.750 335 E HN 0.182 nan 8.360 nan 0.000 0.458 336 V N 1.072 121.019 119.914 0.056 0.000 2.358 336 V HA -0.227 3.892 4.120 -0.002 0.000 0.246 336 V C 2.280 178.381 176.094 0.012 0.000 1.047 336 V CA 2.042 64.322 62.300 -0.033 0.000 1.035 336 V CB -0.654 30.853 31.823 -0.528 0.000 0.658 336 V HN 0.316 nan 8.190 nan 0.000 0.452 337 T N -0.555 114.010 114.554 0.018 0.000 2.788 337 T HA -0.247 4.102 4.350 -0.002 0.000 0.268 337 T C 1.870 176.653 174.700 0.139 0.000 1.044 337 T CA 1.903 64.047 62.100 0.074 0.000 1.139 337 T CB -0.151 68.775 68.868 0.097 0.000 0.867 337 T HN 0.623 nan 8.240 nan 0.000 0.454 338 E N -0.523 119.783 120.200 0.178 0.000 2.072 338 E HA -0.140 4.209 4.350 -0.002 0.000 0.190 338 E C 1.974 178.745 176.600 0.285 0.000 0.982 338 E CA 0.846 57.363 56.400 0.195 0.000 0.803 338 E CB -0.157 29.647 29.700 0.173 0.000 0.755 338 E HN 0.566 nan 8.360 nan 0.000 0.453 339 W N 1.288 122.651 121.300 0.105 0.000 2.342 339 W HA -0.126 4.533 4.660 -0.002 0.000 0.297 339 W C 1.970 178.642 176.519 0.256 0.000 1.213 339 W CA 2.051 59.495 57.345 0.166 0.000 1.251 339 W CB -0.685 28.848 29.460 0.122 0.000 1.136 339 W HN 0.165 nan 8.180 nan 0.000 0.526 340 A N 0.088 123.007 122.820 0.166 0.000 1.970 340 A HA 0.197 4.515 4.320 -0.002 0.000 0.216 340 A C 2.093 179.776 177.584 0.165 0.000 1.170 340 A CA 1.737 53.816 52.037 0.069 0.000 0.645 340 A CB -1.213 17.842 19.000 0.091 0.000 0.816 340 A HN 0.289 nan 8.150 nan 0.000 0.447 341 A N 0.331 123.249 122.820 0.162 0.000 2.168 341 A HA -0.088 4.231 4.320 -0.002 0.000 0.215 341 A C 2.079 179.737 177.584 0.123 0.000 1.152 341 A CA 1.281 53.392 52.037 0.123 0.000 0.716 341 A CB -0.491 18.571 19.000 0.103 0.000 0.794 341 A HN 0.781 nan 8.150 nan 0.000 0.465 342 Q N -1.908 117.992 119.800 0.168 0.000 2.269 342 Q HA -0.078 4.261 4.340 -0.002 0.000 0.201 342 Q C 1.037 177.018 176.000 -0.032 0.000 0.946 342 Q CA 1.124 56.968 55.803 0.068 0.000 0.877 342 Q CB -0.490 28.287 28.738 0.064 0.000 0.963 342 Q HN 0.715 nan 8.270 nan 0.000 0.472 343 Y N 0.683 121.008 120.300 0.042 0.000 2.490 343 Y HA 0.254 4.802 4.550 -0.003 0.000 0.281 343 Y C 1.551 177.456 175.900 0.007 0.000 1.174 343 Y CA 0.460 58.570 58.100 0.017 0.000 1.295 343 Y CB 0.610 39.062 38.460 -0.014 0.000 1.062 343 Y HN 0.380 nan 8.280 nan 0.000 0.522 344 G N 0.772 109.649 108.800 0.129 0.000 2.179 344 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.260 344 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.260 344 G C 0.244 175.177 174.900 0.054 0.000 0.977 344 G CA 0.069 45.214 45.100 0.074 0.000 0.641 344 G HN 0.314 nan 8.290 nan 0.000 0.533 345 I N 2.961 123.563 120.570 0.053 0.000 2.588 345 I HA 0.222 4.391 4.170 -0.002 0.000 0.283 345 I C -1.323 174.744 176.117 -0.083 0.000 1.119 345 I CA -1.741 59.536 61.300 -0.039 0.000 1.419 345 I CB 0.804 38.749 38.000 -0.091 0.000 1.394 345 I HN -0.040 nan 8.210 nan 0.000 0.562 346 P HA 0.117 nan 4.420 nan 0.000 0.276 346 P C -0.865 176.346 177.300 -0.149 0.000 1.264 346 P CA -0.167 62.880 63.100 -0.088 0.000 0.769 346 P CB 0.807 32.478 31.700 -0.048 0.000 0.840 347 C N 3.194 122.467 119.300 -0.045 0.000 3.181 347 C HA 0.816 5.274 4.460 -0.002 0.000 0.362 347 C C -0.612 174.419 174.990 0.068 0.000 1.125 347 C CA 0.056 59.082 59.018 0.012 0.000 1.265 347 C CB 1.368 29.123 27.740 0.025 0.000 1.632 347 C HN 0.748 nan 8.230 nan 0.000 0.525 348 G N 4.653 113.516 108.800 0.105 0.000 2.733 348 G HA2 0.782 4.740 3.960 -0.002 0.000 0.297 348 G HA3 0.782 4.740 3.960 -0.002 0.000 0.297 348 G C -3.406 171.535 174.900 0.069 0.000 1.422 348 G CA -0.790 44.362 45.100 0.086 0.000 0.942 348 G HN 0.640 nan 8.290 nan 0.000 0.510 349 P HA 0.315 nan 4.420 nan 0.000 0.282 349 P C -0.030 177.266 177.300 -0.007 0.000 1.249 349 P CA -0.352 62.709 63.100 -0.065 0.000 0.806 349 P CB 1.924 33.484 31.700 -0.234 0.000 0.984 350 V N 4.532 124.449 119.914 0.004 0.000 2.421 350 V HA 0.036 4.155 4.120 -0.002 0.000 0.271 350 V C 0.982 177.084 176.094 0.013 0.000 1.031 350 V CA 0.266 62.580 62.300 0.024 0.000 1.032 350 V CB -0.444 31.413 31.823 0.057 0.000 1.009 350 V HN 0.480 nan 8.190 nan 0.000 0.477 351 M N 4.703 124.323 119.600 0.034 0.000 2.162 351 M HA 0.253 4.732 4.480 -0.002 0.000 0.356 351 M C 0.598 176.932 176.300 0.057 0.000 1.303 351 M CA 0.230 55.572 55.300 0.071 0.000 1.116 351 M CB 1.037 33.688 32.600 0.084 0.000 1.632 351 M HN 0.755 nan 8.290 nan 0.000 0.469 352 S N 3.276 119.022 115.700 0.078 0.000 2.592 352 S HA 0.273 4.741 4.470 -0.002 0.000 0.271 352 S C 1.258 175.891 174.600 0.054 0.000 1.326 352 S CA -0.687 57.553 58.200 0.066 0.000 1.024 352 S CB 0.988 64.239 63.200 0.085 0.000 0.921 352 S HN 0.628 nan 8.310 nan 0.000 0.527 353 M N 1.502 121.123 119.600 0.036 0.000 2.149 353 M HA -0.074 4.404 4.480 -0.002 0.000 0.261 353 M C 2.065 178.381 176.300 0.026 0.000 1.064 353 M CA 1.735 57.045 55.300 0.018 0.000 1.102 353 M CB -1.671 30.935 32.600 0.009 0.000 1.369 353 M HN 0.963 nan 8.290 nan 0.000 0.408 354 K N 0.638 121.079 120.400 0.069 0.000 2.032 354 K HA -0.195 4.124 4.320 -0.002 0.000 0.209 354 K C 1.799 178.497 176.600 0.163 0.000 1.048 354 K CA 1.769 58.136 56.287 0.132 0.000 0.927 354 K CB 0.009 32.586 32.500 0.129 0.000 0.712 354 K HN 0.374 nan 8.250 nan 0.000 0.441 355 E N 0.484 120.760 120.200 0.127 0.000 2.051 355 E HA -0.177 4.172 4.350 -0.002 0.000 0.192 355 E C 2.121 178.767 176.600 0.077 0.000 0.991 355 E CA 1.440 57.919 56.400 0.131 0.000 0.799 355 E CB -0.079 29.722 29.700 0.167 0.000 0.748 355 E HN 0.289 nan 8.360 nan 0.000 0.449 356 L N 0.532 121.776 121.223 0.036 0.000 2.046 356 L HA -0.156 4.183 4.340 -0.002 0.000 0.208 356 L C 2.576 179.393 176.870 -0.088 0.000 1.077 356 L CA 0.916 55.749 54.840 -0.012 0.000 0.747 356 L CB -0.473 41.578 42.059 -0.013 0.000 0.896 356 L HN 0.144 nan 8.230 nan 0.000 0.432 357 A N -0.842 121.874 122.820 -0.174 0.000 1.978 357 A HA -0.206 4.113 4.320 -0.002 0.000 0.220 357 A C 1.720 178.950 177.584 -0.589 0.000 1.170 357 A CA 1.546 53.337 52.037 -0.409 0.000 0.636 357 A CB -0.549 18.118 19.000 -0.555 0.000 0.810 357 A HN 0.528 nan 8.150 nan 0.000 0.448 358 H N -1.481 117.592 119.070 0.006 0.000 2.674 358 H HA 0.149 4.704 4.556 -0.002 0.000 0.274 358 H C -0.720 174.603 175.328 -0.009 0.000 1.121 358 H CA -0.445 55.602 56.048 -0.001 0.000 1.132 358 H CB -0.139 29.625 29.762 0.003 0.000 1.606 358 H HN 0.521 nan 8.280 nan 0.000 0.558 359 D N 2.604 123.025 120.400 0.035 0.000 2.401 359 D HA 0.028 4.667 4.640 -0.002 0.000 0.254 359 D C -1.418 174.882 176.300 -0.001 0.000 1.192 359 D CA -1.575 52.435 54.000 0.016 0.000 0.885 359 D CB 1.731 42.532 40.800 0.002 0.000 1.147 359 D HN 0.009 nan 8.370 nan 0.000 0.478 360 P HA -0.127 nan 4.420 nan 0.000 0.216 360 P C 1.152 178.439 177.300 -0.023 0.000 1.150 360 P CA 0.869 63.962 63.100 -0.013 0.000 0.837 360 P CB 0.229 31.918 31.700 -0.018 0.000 0.786 361 S N -0.592 115.092 115.700 -0.026 0.000 2.356 361 S HA -0.088 4.381 4.470 -0.002 0.000 0.223 361 S C 1.848 176.428 174.600 -0.034 0.000 1.032 361 S CA 1.058 59.240 58.200 -0.029 0.000 1.005 361 S CB -1.128 62.057 63.200 -0.025 0.000 0.867 361 S HN 0.113 nan 8.310 nan 0.000 0.449 362 L N 1.199 122.401 121.223 -0.035 0.000 2.131 362 L HA -0.160 4.179 4.340 -0.002 0.000 0.210 362 L C 2.632 179.469 176.870 -0.056 0.000 1.092 362 L CA 1.142 55.954 54.840 -0.047 0.000 0.759 362 L CB -0.448 41.583 42.059 -0.047 0.000 0.903 362 L HN 0.374 nan 8.230 nan 0.000 0.435 363 Q N -0.390 119.381 119.800 -0.048 0.000 2.137 363 Q HA -0.194 4.145 4.340 -0.002 0.000 0.198 363 Q C 2.151 178.121 176.000 -0.051 0.000 0.960 363 Q CA 0.939 56.711 55.803 -0.052 0.000 0.847 363 Q CB 0.025 28.739 28.738 -0.040 0.000 0.915 363 Q HN 0.355 nan 8.270 nan 0.000 0.448 364 K N 0.894 121.268 120.400 -0.043 0.000 2.057 364 K HA -0.137 4.182 4.320 -0.002 0.000 0.207 364 K C 1.824 178.395 176.600 -0.049 0.000 1.049 364 K CA 1.589 57.851 56.287 -0.042 0.000 0.931 364 K CB 0.060 32.539 32.500 -0.035 0.000 0.714 364 K HN 0.223 nan 8.250 nan 0.000 0.440 365 V N -2.734 117.148 119.914 -0.054 0.000 3.623 365 V HA 0.306 4.425 4.120 -0.002 0.000 0.271 365 V C 0.901 176.950 176.094 -0.076 0.000 1.248 365 V CA 0.581 62.844 62.300 -0.061 0.000 1.156 365 V CB -0.360 31.429 31.823 -0.057 0.000 0.870 365 V HN 0.457 nan 8.190 nan 0.000 0.453 366 G N 0.048 108.799 108.800 -0.082 0.000 2.143 366 G HA2 -0.282 3.676 3.960 -0.002 0.000 0.248 366 G HA3 -0.282 3.676 3.960 -0.002 0.000 0.248 366 G C 0.507 175.337 174.900 -0.116 0.000 0.991 366 G CA 0.736 45.775 45.100 -0.103 0.000 0.689 366 G HN 0.535 nan 8.290 nan 0.000 0.522 367 T N -0.832 113.661 114.554 -0.102 0.000 2.976 367 T HA 0.276 4.625 4.350 -0.002 0.000 0.257 367 T C 1.119 175.759 174.700 -0.100 0.000 1.051 367 T CA 1.121 63.158 62.100 -0.105 0.000 1.141 367 T CB 0.456 69.268 68.868 -0.094 0.000 0.881 367 T HN 0.293 nan 8.240 nan 0.000 0.461 368 V N 2.767 122.626 119.914 -0.091 0.000 2.370 368 V HA 0.488 4.607 4.120 -0.002 0.000 0.283 368 V C -0.520 175.514 176.094 -0.100 0.000 1.023 368 V CA -0.639 61.606 62.300 -0.091 0.000 0.857 368 V CB 1.550 33.321 31.823 -0.087 0.000 0.985 368 V HN 0.041 nan 8.190 nan 0.000 0.443 369 V N 4.144 123.989 119.914 -0.115 0.000 2.604 369 V HA 0.396 4.515 4.120 -0.002 0.000 0.305 369 V C -0.016 175.994 176.094 -0.139 0.000 1.043 369 V CA -0.787 61.432 62.300 -0.135 0.000 0.888 369 V CB 2.015 33.727 31.823 -0.185 0.000 0.995 369 V HN 0.931 nan 8.190 nan 0.000 0.429 370 E N 3.206 123.331 120.200 -0.124 0.000 2.105 370 E HA 0.369 4.718 4.350 -0.002 0.000 0.285 370 E C -0.925 175.569 176.600 -0.177 0.000 1.055 370 E CA -0.375 55.944 56.400 -0.134 0.000 0.843 370 E CB 1.257 30.909 29.700 -0.078 0.000 1.067 370 E HN 0.526 nan 8.360 nan 0.000 0.398 371 V N 5.300 125.036 119.914 -0.297 0.000 2.488 371 V HA 0.042 4.161 4.120 -0.002 0.000 0.277 371 V C 0.176 176.158 176.094 -0.186 0.000 1.046 371 V CA -0.583 61.536 62.300 -0.301 0.000 0.986 371 V CB 1.379 32.868 31.823 -0.556 0.000 0.989 371 V HN 0.478 nan 8.190 nan 0.000 0.475 372 V N 4.705 124.563 119.914 -0.093 0.000 2.370 372 V HA 0.167 4.286 4.120 -0.002 0.000 0.257 372 V C 0.226 176.323 176.094 0.005 0.000 1.064 372 V CA 0.024 62.303 62.300 -0.034 0.000 0.975 372 V CB 0.684 32.495 31.823 -0.019 0.000 1.067 372 V HN 0.885 nan 8.190 nan 0.000 0.485 373 D N 4.687 125.109 120.400 0.037 0.000 2.464 373 D HA 0.144 4.782 4.640 -0.002 0.000 0.243 373 D C 1.188 177.535 176.300 0.078 0.000 1.104 373 D CA -0.441 53.614 54.000 0.091 0.000 0.883 373 D CB 1.456 42.364 40.800 0.181 0.000 1.050 373 D HN 0.649 nan 8.370 nan 0.000 0.524 374 E N 4.183 124.421 120.200 0.062 0.000 2.427 374 E HA -0.113 4.236 4.350 -0.002 0.000 0.196 374 E C 1.128 177.759 176.600 0.052 0.000 1.028 374 E CA 0.299 56.728 56.400 0.049 0.000 0.864 374 E CB 0.209 29.932 29.700 0.038 0.000 0.813 374 E HN 0.421 nan 8.360 nan 0.000 0.514 375 I N 1.053 121.662 120.570 0.066 0.000 2.385 375 I HA -0.009 4.160 4.170 -0.002 0.000 0.244 375 I C 2.307 178.462 176.117 0.064 0.000 1.089 375 I CA 0.799 62.135 61.300 0.060 0.000 1.410 375 I CB -0.668 37.372 38.000 0.067 0.000 1.117 375 I HN 0.104 nan 8.210 nan 0.000 0.429 376 R N 0.499 121.051 120.500 0.086 0.000 2.282 376 R HA 0.374 4.713 4.340 -0.002 0.000 0.195 376 R C 0.468 176.822 176.300 0.090 0.000 0.909 376 R CA 0.537 56.690 56.100 0.088 0.000 1.039 376 R CB 0.475 30.841 30.300 0.110 0.000 1.015 376 R HN 0.410 nan 8.270 nan 0.000 0.513 377 G N 1.520 110.376 108.800 0.094 0.000 2.697 377 G HA2 -0.198 3.760 3.960 -0.002 0.000 0.686 377 G HA3 -0.198 3.760 3.960 -0.002 0.000 0.686 377 G C -1.086 173.889 174.900 0.125 0.000 1.179 377 G CA -0.932 44.222 45.100 0.089 0.000 0.765 377 G HN 0.282 nan 8.290 nan 0.000 0.649 378 N N 0.523 119.277 118.700 0.090 0.000 2.416 378 N HA 0.454 5.193 4.740 -0.002 0.000 0.246 378 N C 0.345 175.938 175.510 0.139 0.000 1.260 378 N CA 1.003 54.094 53.050 0.069 0.000 0.897 378 N CB 0.338 38.835 38.487 0.016 0.000 1.110 378 N HN 0.916 nan 8.380 nan 0.000 0.439 379 H N -1.467 117.623 119.070 0.034 0.000 3.008 379 H HA 0.463 5.018 4.556 -0.002 0.000 0.354 379 H C -1.328 174.007 175.328 0.012 0.000 1.252 379 H CA -0.953 55.114 56.048 0.032 0.000 1.117 379 H CB 0.612 30.402 29.762 0.047 0.000 1.857 379 H HN 0.209 nan 8.280 nan 0.000 0.547 380 L N 1.041 122.316 121.223 0.087 0.000 2.399 380 L HA 0.565 4.904 4.340 -0.002 0.000 0.266 380 L C 0.304 177.234 176.870 0.101 0.000 1.114 380 L CA -0.368 54.475 54.840 0.005 0.000 0.804 380 L CB 1.679 43.730 42.059 -0.013 0.000 1.146 380 L HN 0.864 nan 8.230 nan 0.000 0.451 381 T N 0.549 115.101 114.554 -0.004 0.000 2.816 381 T HA 0.488 4.837 4.350 -0.002 0.000 0.299 381 T C -1.166 173.511 174.700 -0.039 0.000 1.230 381 T CA -0.406 61.708 62.100 0.024 0.000 1.007 381 T CB 1.796 70.711 68.868 0.079 0.000 1.289 381 T HN 0.168 nan 8.240 nan 0.000 0.508 382 V N 2.825 122.716 119.914 -0.039 0.000 2.461 382 V HA 0.608 4.727 4.120 -0.002 0.000 0.275 382 V C 1.332 177.425 176.094 -0.001 0.000 1.047 382 V CA 0.081 62.350 62.300 -0.050 0.000 0.955 382 V CB 0.895 32.675 31.823 -0.070 0.000 0.988 382 V HN 1.031 nan 8.190 nan 0.000 0.471 383 G N 2.963 111.716 108.800 -0.079 0.000 2.582 383 G HA2 0.551 4.510 3.960 -0.002 0.000 0.232 383 G HA3 0.551 4.510 3.960 -0.002 0.000 0.232 383 G C 0.087 174.975 174.900 -0.021 0.000 1.458 383 G CA -0.134 44.877 45.100 -0.148 0.000 1.062 383 G HN 1.058 nan 8.290 nan 0.000 0.566 384 A N 0.486 123.278 122.820 -0.047 0.000 2.404 384 A HA 0.535 4.854 4.320 -0.002 0.000 0.273 384 A C -1.152 176.246 177.584 -0.310 0.000 1.144 384 A CA -1.001 50.987 52.037 -0.083 0.000 0.806 384 A CB 0.703 19.804 19.000 0.168 0.000 1.080 384 A HN 0.369 nan 8.150 nan 0.000 0.509 385 P HA 0.067 nan 4.420 nan 0.000 0.241 385 P C -0.398 176.623 177.300 -0.465 0.000 1.191 385 P CA 0.475 63.272 63.100 -0.505 0.000 0.771 385 P CB -0.153 31.270 31.700 -0.462 0.000 0.929 386 F N 0.370 120.316 119.950 -0.007 0.000 2.415 386 F HA 0.555 5.081 4.527 -0.002 0.000 0.348 386 F C 0.555 176.238 175.800 -0.195 0.000 1.119 386 F CA -1.491 56.418 58.000 -0.153 0.000 1.069 386 F CB 0.790 39.687 39.000 -0.172 0.000 1.124 386 F HN -0.430 nan 8.300 nan 0.000 0.472 387 K N 3.955 124.251 120.400 -0.173 0.000 2.206 387 K HA 0.539 4.858 4.320 -0.002 0.000 0.264 387 K C -1.365 175.056 176.600 -0.297 0.000 0.967 387 K CA -0.548 55.654 56.287 -0.142 0.000 0.844 387 K CB 1.856 34.291 32.500 -0.108 0.000 1.099 387 K HN 0.513 nan 8.250 nan 0.000 0.441 388 F N -0.045 119.801 119.950 -0.173 0.000 2.522 388 F HA 0.147 4.673 4.527 -0.002 0.000 0.324 388 F C 1.744 177.479 175.800 -0.109 0.000 1.077 388 F CA -0.708 57.219 58.000 -0.121 0.000 0.944 388 F CB 1.759 40.664 39.000 -0.158 0.000 1.175 388 F HN 0.548 nan 8.300 nan 0.000 0.468 389 S N 0.040 115.832 115.700 0.154 0.000 2.428 389 S HA -0.016 4.452 4.470 -0.002 0.000 0.230 389 S C 1.781 176.451 174.600 0.117 0.000 1.014 389 S CA 0.857 59.113 58.200 0.093 0.000 0.957 389 S CB -0.559 62.684 63.200 0.072 0.000 0.784 389 S HN 0.846 nan 8.310 nan 0.000 0.499 390 G N 0.471 109.395 108.800 0.205 0.000 2.838 390 G HA2 0.449 4.408 3.960 -0.002 0.000 0.210 390 G HA3 0.449 4.408 3.960 -0.002 0.000 0.210 390 G C 0.152 175.221 174.900 0.282 0.000 1.153 390 G CA 0.158 45.386 45.100 0.214 0.000 0.778 390 G HN 0.703 nan 8.290 nan 0.000 0.539 391 F N -2.099 117.879 119.950 0.046 0.000 2.741 391 F HA 0.772 5.298 4.527 -0.002 0.000 0.311 391 F C -1.592 174.230 175.800 0.037 0.000 1.149 391 F CA -1.620 56.382 58.000 0.002 0.000 0.930 391 F CB 1.263 40.219 39.000 -0.072 0.000 1.312 391 F HN -0.169 nan 8.300 nan 0.000 0.450 392 Q N 2.129 121.875 119.800 -0.090 0.000 2.365 392 Q HA 0.604 4.943 4.340 -0.002 0.000 0.269 392 Q C -2.754 173.285 176.000 0.066 0.000 1.061 392 Q CA -2.018 53.683 55.803 -0.171 0.000 0.816 392 Q CB 2.558 31.252 28.738 -0.073 0.000 1.325 392 Q HN 0.390 nan 8.270 nan 0.000 0.446 393 P HA 0.025 nan 4.420 nan 0.000 0.269 393 P C -1.148 176.140 177.300 -0.020 0.000 1.209 393 P CA -0.039 63.115 63.100 0.090 0.000 0.776 393 P CB 0.543 32.228 31.700 -0.025 0.000 0.876 394 E N 2.118 122.315 120.200 -0.005 0.000 2.183 394 E HA 0.304 4.653 4.350 -0.002 0.000 0.250 394 E C -0.366 176.191 176.600 -0.072 0.000 0.901 394 E CA -0.357 56.019 56.400 -0.040 0.000 0.741 394 E CB 0.548 30.249 29.700 0.002 0.000 1.182 394 E HN 0.379 nan 8.360 nan 0.000 0.425 395 I N 3.092 123.560 120.570 -0.170 0.000 2.416 395 I HA 0.105 4.274 4.170 -0.002 0.000 0.288 395 I C 0.587 176.664 176.117 -0.066 0.000 1.051 395 I CA 0.012 61.190 61.300 -0.203 0.000 1.375 395 I CB 0.748 38.492 38.000 -0.427 0.000 1.407 395 I HN 0.386 nan 8.210 nan 0.000 0.516 396 T N 3.144 117.712 114.554 0.025 0.000 2.908 396 T HA 0.539 4.888 4.350 -0.002 0.000 0.290 396 T C -0.085 174.667 174.700 0.087 0.000 1.034 396 T CA -1.179 60.948 62.100 0.044 0.000 1.010 396 T CB 1.563 70.463 68.868 0.052 0.000 1.068 396 T HN 0.685 nan 8.240 nan 0.000 0.481 397 R N 1.413 121.968 120.500 0.093 0.000 2.811 397 R HA 0.551 4.890 4.340 -0.002 0.000 0.265 397 R C 0.235 176.637 176.300 0.170 0.000 1.026 397 R CA -0.475 55.713 56.100 0.147 0.000 1.142 397 R CB -0.129 30.261 30.300 0.149 0.000 1.027 397 R HN 0.809 nan 8.270 nan 0.000 0.465 398 A N 3.000 125.941 122.820 0.202 0.000 2.407 398 A HA 0.348 4.667 4.320 -0.002 0.000 0.248 398 A C -1.973 175.793 177.584 0.305 0.000 1.082 398 A CA -1.571 50.576 52.037 0.184 0.000 0.785 398 A CB -0.151 18.896 19.000 0.078 0.000 1.020 398 A HN 0.762 nan 8.150 nan 0.000 0.489 399 P HA 0.286 nan 4.420 nan 0.000 0.278 399 P C -0.514 176.976 177.300 0.316 0.000 1.238 399 P CA -0.158 63.163 63.100 0.368 0.000 0.794 399 P CB 0.613 32.550 31.700 0.394 0.000 0.955 400 L N 2.061 123.385 121.223 0.168 0.000 2.473 400 L HA 0.093 4.432 4.340 -0.002 0.000 0.268 400 L C 1.176 178.063 176.870 0.028 0.000 1.215 400 L CA -0.885 53.987 54.840 0.053 0.000 0.823 400 L CB -0.093 41.972 42.059 0.011 0.000 1.099 400 L HN 0.302 nan 8.230 nan 0.000 0.483 401 L N 2.945 124.138 121.223 -0.050 0.000 2.615 401 L HA 0.178 4.517 4.340 -0.002 0.000 0.271 401 L C 1.023 177.893 176.870 -0.001 0.000 1.183 401 L CA 1.172 55.987 54.840 -0.041 0.000 0.933 401 L CB -0.181 41.827 42.059 -0.085 0.000 1.199 401 L HN 0.780 nan 8.230 nan 0.000 0.487 402 G N 2.965 111.785 108.800 0.032 0.000 2.179 402 G HA2 -0.367 3.592 3.960 -0.002 0.000 0.257 402 G HA3 -0.367 3.592 3.960 -0.002 0.000 0.257 402 G C 0.874 175.784 174.900 0.016 0.000 1.010 402 G CA 0.726 45.848 45.100 0.038 0.000 0.736 402 G HN 0.840 nan 8.290 nan 0.000 0.513 403 E N -0.725 119.463 120.200 -0.021 0.000 2.153 403 E HA -0.141 4.208 4.350 -0.002 0.000 0.194 403 E C 1.563 177.939 176.600 -0.374 0.000 0.988 403 E CA 1.380 57.652 56.400 -0.214 0.000 0.811 403 E CB -0.033 29.479 29.700 -0.313 0.000 0.746 403 E HN 0.814 nan 8.360 nan 0.000 0.466 404 H N -1.379 117.716 119.070 0.041 0.000 2.528 404 H HA 0.215 4.770 4.556 -0.002 0.000 0.282 404 H C 1.264 176.611 175.328 0.032 0.000 1.097 404 H CA 0.266 56.335 56.048 0.035 0.000 1.121 404 H CB 0.756 30.536 29.762 0.030 0.000 1.590 404 H HN 0.006 nan 8.280 nan 0.000 0.553 405 T N 0.539 115.153 114.554 0.100 0.000 2.635 405 T HA -0.179 4.170 4.350 -0.002 0.000 0.267 405 T C 1.388 176.139 174.700 0.085 0.000 1.040 405 T CA 1.952 64.098 62.100 0.077 0.000 1.156 405 T CB -0.100 68.807 68.868 0.064 0.000 0.863 405 T HN 0.453 nan 8.240 nan 0.000 0.430 406 D N 0.458 120.924 120.400 0.110 0.000 2.149 406 D HA -0.053 4.586 4.640 -0.002 0.000 0.201 406 D C 2.115 178.459 176.300 0.074 0.000 0.972 406 D CA 0.766 54.829 54.000 0.106 0.000 0.835 406 D CB -0.370 40.490 40.800 0.100 0.000 0.966 406 D HN 0.536 nan 8.370 nan 0.000 0.476 407 E N 0.627 120.875 120.200 0.079 0.000 2.077 407 E HA -0.139 4.210 4.350 -0.002 0.000 0.193 407 E C 1.975 178.616 176.600 0.068 0.000 0.989 407 E CA 0.772 57.220 56.400 0.081 0.000 0.800 407 E CB 0.224 29.999 29.700 0.125 0.000 0.746 407 E HN 0.001 nan 8.360 nan 0.000 0.452 408 V N 1.112 121.069 119.914 0.072 0.000 2.453 408 V HA -0.214 3.904 4.120 -0.002 0.000 0.247 408 V C 2.359 178.469 176.094 0.027 0.000 1.048 408 V CA 1.195 63.519 62.300 0.040 0.000 1.049 408 V CB -0.307 31.535 31.823 0.032 0.000 0.672 408 V HN 0.330 nan 8.190 nan 0.000 0.457 409 L N -0.565 120.678 121.223 0.033 0.000 2.093 409 L HA -0.143 4.196 4.340 -0.002 0.000 0.208 409 L C 2.538 179.425 176.870 0.028 0.000 1.085 409 L CA 1.484 56.340 54.840 0.027 0.000 0.755 409 L CB -0.539 41.539 42.059 0.031 0.000 0.904 409 L HN 0.267 nan 8.230 nan 0.000 0.435 410 K N 0.122 120.543 120.400 0.034 0.000 2.147 410 K HA -0.180 4.139 4.320 -0.002 0.000 0.205 410 K C 1.866 178.479 176.600 0.022 0.000 1.049 410 K CA 1.206 57.510 56.287 0.029 0.000 0.936 410 K CB -0.049 32.469 32.500 0.031 0.000 0.722 410 K HN 0.365 nan 8.250 nan 0.000 0.446 411 E N 0.613 120.825 120.200 0.021 0.000 2.268 411 E HA -0.100 4.249 4.350 -0.002 0.000 0.195 411 E C 1.218 177.823 176.600 0.009 0.000 0.995 411 E CA 0.550 56.958 56.400 0.013 0.000 0.836 411 E CB 0.074 29.780 29.700 0.010 0.000 0.763 411 E HN 0.266 nan 8.360 nan 0.000 0.491 412 L N -0.205 121.024 121.223 0.011 0.000 2.627 412 L HA 0.158 4.497 4.340 -0.002 0.000 0.232 412 L C 1.288 178.166 176.870 0.013 0.000 1.150 412 L CA 0.228 55.074 54.840 0.010 0.000 0.917 412 L CB -0.098 41.967 42.059 0.011 0.000 1.104 412 L HN 0.254 nan 8.230 nan 0.000 0.445 413 G N 0.162 108.971 108.800 0.014 0.000 2.184 413 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.264 413 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.264 413 G C 0.376 175.286 174.900 0.017 0.000 0.975 413 G CA -0.157 44.952 45.100 0.014 0.000 0.642 413 G HN 0.250 nan 8.290 nan 0.000 0.536 414 L N 1.576 122.811 121.223 0.020 0.000 2.416 414 L HA 0.407 4.746 4.340 -0.002 0.000 0.272 414 L C 0.864 177.749 176.870 0.025 0.000 1.161 414 L CA 0.021 54.875 54.840 0.023 0.000 0.845 414 L CB 0.307 42.381 42.059 0.026 0.000 1.119 414 L HN 0.498 nan 8.230 nan 0.000 0.464 415 D N -0.005 120.409 120.400 0.024 0.000 2.387 415 D HA 0.086 4.725 4.640 -0.002 0.000 0.251 415 D C 0.334 176.651 176.300 0.029 0.000 1.141 415 D CA -0.627 53.387 54.000 0.023 0.000 0.987 415 D CB 0.884 41.696 40.800 0.019 0.000 1.116 415 D HN 0.372 nan 8.370 nan 0.000 0.491 416 D N 0.082 120.498 120.400 0.025 0.000 2.182 416 D HA -0.147 4.492 4.640 -0.002 0.000 0.201 416 D C 1.950 178.268 176.300 0.030 0.000 0.986 416 D CA 1.637 55.653 54.000 0.027 0.000 0.847 416 D CB -0.515 40.295 40.800 0.016 0.000 0.942 416 D HN 0.535 nan 8.370 nan 0.000 0.467 417 A N 0.584 123.420 122.820 0.026 0.000 1.897 417 A HA -0.123 4.195 4.320 -0.002 0.000 0.215 417 A C 2.102 179.707 177.584 0.034 0.000 1.181 417 A CA 1.017 53.070 52.037 0.026 0.000 0.620 417 A CB -0.185 18.827 19.000 0.020 0.000 0.821 417 A HN -0.069 nan 8.150 nan 0.000 0.443 418 K N 0.199 120.619 120.400 0.034 0.000 2.057 418 K HA 0.009 4.327 4.320 -0.002 0.000 0.206 418 K C 1.764 178.394 176.600 0.050 0.000 1.050 418 K CA 1.207 57.515 56.287 0.035 0.000 0.935 418 K CB -0.513 32.005 32.500 0.029 0.000 0.715 418 K HN 0.577 nan 8.250 nan 0.000 0.439 419 I N 0.753 121.362 120.570 0.065 0.000 2.179 419 I HA -0.305 3.864 4.170 -0.002 0.000 0.242 419 I C 2.202 178.430 176.117 0.184 0.000 1.088 419 I CA 1.329 62.696 61.300 0.111 0.000 1.357 419 I CB -0.146 37.925 38.000 0.117 0.000 1.051 419 I HN 0.114 nan 8.210 nan 0.000 0.409 420 K N 0.410 120.884 120.400 0.122 0.000 2.097 420 K HA -0.250 4.069 4.320 -0.002 0.000 0.206 420 K C 2.069 178.734 176.600 0.108 0.000 1.049 420 K CA 1.550 57.901 56.287 0.106 0.000 0.933 420 K CB -0.159 32.367 32.500 0.043 0.000 0.717 420 K HN 0.321 nan 8.250 nan 0.000 0.442 421 E N 1.049 121.293 120.200 0.074 0.000 2.051 421 E HA -0.189 4.160 4.350 -0.002 0.000 0.192 421 E C 1.952 178.583 176.600 0.051 0.000 0.991 421 E CA 0.922 57.355 56.400 0.054 0.000 0.799 421 E CB 0.005 29.727 29.700 0.037 0.000 0.748 421 E HN 0.207 nan 8.360 nan 0.000 0.449 422 L N 0.418 121.666 121.223 0.042 0.000 2.042 422 L HA -0.222 4.117 4.340 -0.002 0.000 0.210 422 L C 2.722 179.569 176.870 -0.039 0.000 1.076 422 L CA 1.184 56.017 54.840 -0.012 0.000 0.749 422 L CB -0.616 41.413 42.059 -0.050 0.000 0.893 422 L HN 0.312 nan 8.230 nan 0.000 0.432 423 H N -0.463 118.613 119.070 0.009 0.000 2.326 423 H HA -0.090 4.465 4.556 -0.002 0.000 0.301 423 H C 2.297 177.628 175.328 0.006 0.000 1.081 423 H CA 1.513 57.565 56.048 0.007 0.000 1.334 423 H CB 0.009 29.774 29.762 0.004 0.000 1.385 423 H HN 0.368 nan 8.280 nan 0.000 0.504 424 A N 1.210 124.111 122.820 0.134 0.000 1.908 424 A HA -0.193 4.125 4.320 -0.002 0.000 0.218 424 A C 2.300 179.911 177.584 0.045 0.000 1.181 424 A CA 1.722 53.803 52.037 0.072 0.000 0.627 424 A CB -0.395 18.637 19.000 0.053 0.000 0.818 424 A HN 0.269 nan 8.150 nan 0.000 0.445 425 K N -1.033 119.387 120.400 0.035 0.000 2.439 425 K HA -0.033 4.286 4.320 -0.002 0.000 0.197 425 K C -0.150 176.456 176.600 0.010 0.000 1.041 425 K CA 0.624 56.922 56.287 0.018 0.000 0.970 425 K CB -0.035 32.473 32.500 0.013 0.000 0.773 425 K HN 0.585 nan 8.250 nan 0.000 0.479 426 Q N -1.133 118.671 119.800 0.008 0.000 2.493 426 Q HA -0.146 4.193 4.340 -0.002 0.000 0.278 426 Q C 0.717 176.704 176.000 -0.022 0.000 1.216 426 Q CA 0.623 56.424 55.803 -0.003 0.000 0.875 426 Q CB -2.465 26.279 28.738 0.009 0.000 1.262 426 Q HN 0.357 nan 8.270 nan 0.000 0.468 427 V N -3.482 116.407 119.914 -0.041 0.000 2.878 427 V HA 0.182 4.301 4.120 -0.002 0.000 0.250 427 V C 1.065 177.113 176.094 -0.077 0.000 1.075 427 V CA 1.095 63.370 62.300 -0.041 0.000 1.096 427 V CB 0.472 32.279 31.823 -0.027 0.000 0.724 427 V HN 0.364 nan 8.190 nan 0.000 0.467 428 V N 0.000 119.818 119.914 -0.160 0.000 2.409 428 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 428 V CA 0.000 62.165 62.300 -0.226 0.000 1.235 428 V CB 0.000 31.622 31.823 -0.336 0.000 1.184 428 V HN 0.000 nan 8.190 nan 0.000 0.556