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 1xxh_1_J DATA FIRST_RESID 2 DATA SEQUENCE RWYPWLRPDF EKLVASYQAG RGHHALLIQA LPGXGDDALI YALSRYLLCQ DATA SEQUENCE QPQGHKSCGH CRGCQLXQAG THPDYYTLAP EKGKNTLGVD AVREVTEKLN DATA SEQUENCE EHARLGGAKV VWVTDAALLT DAAANALLKT LEEPPAETWF FLATREPERL DATA SEQUENCE LATLRSRCRL HYLAPPPEQY AVTWLSREVT XSQDALLAAL RLSAGSPGAA DATA SEQUENCE LALFQGDNWQ ARETLCQALA YSVPSGDWYS LLAALNHEQA PARLHWLATL DATA SEQUENCE LXDALKRHHG AAQVTNVDVP GLVAELANHL SPSRLQAILG DVCHIREQLX DATA SEQUENCE SVTGINRELL ITDLLLRIEH YLQPGVVLPV PHL 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 175.845 176.300 -0.758 0.000 0.893 2 R CA 0.000 55.852 56.100 -0.413 0.000 0.921 2 R CB 0.000 30.113 30.300 -0.312 0.000 0.687 3 W N 4.403 125.344 121.300 -0.599 0.000 2.476 3 W HA -0.044 4.616 4.660 -0.000 0.000 0.338 3 W C -0.464 175.633 176.519 -0.703 0.000 1.328 3 W CA 1.151 58.139 57.345 -0.595 0.000 1.300 3 W CB 0.209 29.428 29.460 -0.402 0.000 1.252 3 W HN 0.409 nan 8.180 nan 0.000 0.568 4 Y N 7.353 127.057 120.300 -0.993 0.000 2.519 4 Y HA 0.276 4.826 4.550 -0.000 0.000 0.324 4 Y C -0.680 174.294 175.900 -1.544 0.000 1.214 4 Y CA -2.602 54.687 58.100 -1.352 0.000 1.260 4 Y CB -0.093 37.093 38.460 -2.124 0.000 1.311 4 Y HN 0.268 nan 8.280 nan 0.000 0.505 5 P HA -0.184 nan 4.420 nan 0.000 0.212 5 P C 1.167 178.078 177.300 -0.649 0.000 1.180 5 P CA 2.205 64.892 63.100 -0.688 0.000 0.906 5 P CB -0.256 31.230 31.700 -0.357 0.000 0.782 6 W N 0.470 121.568 121.300 -0.337 0.000 2.462 6 W HA -0.075 4.585 4.660 -0.000 0.000 0.261 6 W C 1.518 177.866 176.519 -0.286 0.000 1.210 6 W CA 0.302 57.495 57.345 -0.253 0.000 1.175 6 W CB -2.166 27.158 29.460 -0.225 0.000 1.137 6 W HN -0.142 nan 8.180 nan 0.000 0.599 7 L N 1.433 122.225 121.223 -0.718 0.000 2.492 7 L HA 0.028 4.368 4.340 -0.000 0.000 0.223 7 L C 2.935 179.595 176.870 -0.350 0.000 1.132 7 L CA 1.014 55.470 54.840 -0.639 0.000 0.850 7 L CB -0.529 40.741 42.059 -1.314 0.000 0.966 7 L HN 0.203 nan 8.230 nan 0.000 0.454 8 R N -0.019 120.299 120.500 -0.304 0.000 2.075 8 R HA -0.008 4.332 4.340 -0.000 0.000 0.226 8 R C -0.696 175.721 176.300 0.195 0.000 1.114 8 R CA 0.424 56.616 56.100 0.154 0.000 0.972 8 R CB -2.011 28.418 30.300 0.214 0.000 0.869 8 R HN 0.172 nan 8.270 nan 0.000 0.437 9 P HA -0.123 nan 4.420 nan 0.000 0.217 9 P C -0.010 177.373 177.300 0.139 0.000 1.148 9 P CA 1.693 64.860 63.100 0.112 0.000 0.828 9 P CB -0.024 31.729 31.700 0.089 0.000 0.783 10 D N -1.637 118.865 120.400 0.171 0.000 2.144 10 D HA -0.095 4.545 4.640 -0.000 0.000 0.207 10 D C 1.529 177.907 176.300 0.129 0.000 0.970 10 D CA 0.615 54.737 54.000 0.204 0.000 0.853 10 D CB -1.191 39.778 40.800 0.282 0.000 1.007 10 D HN 0.084 nan 8.370 nan 0.000 0.469 11 F N 1.809 121.784 119.950 0.041 0.000 2.236 11 F HA -0.187 4.340 4.527 -0.000 0.000 0.302 11 F C 1.936 177.709 175.800 -0.045 0.000 1.073 11 F CA 1.328 59.338 58.000 0.018 0.000 1.336 11 F CB 0.007 39.126 39.000 0.198 0.000 1.040 11 F HN -0.059 nan 8.300 nan 0.000 0.507 12 E N 0.602 120.858 120.200 0.094 0.000 2.006 12 E HA -0.266 4.083 4.350 -0.000 0.000 0.192 12 E C 2.380 178.885 176.600 -0.157 0.000 0.993 12 E CA 1.255 57.645 56.400 -0.018 0.000 0.808 12 E CB -0.372 29.380 29.700 0.087 0.000 0.764 12 E HN 0.427 nan 8.360 nan 0.000 0.449 13 K N 0.531 120.878 120.400 -0.088 0.000 2.103 13 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 13 K C 2.227 178.684 176.600 -0.238 0.000 1.048 13 K CA 1.040 57.267 56.287 -0.099 0.000 0.930 13 K CB -0.133 32.364 32.500 -0.004 0.000 0.716 13 K HN 0.242 nan 8.250 nan 0.000 0.444 14 L N 0.519 121.529 121.223 -0.355 0.000 2.362 14 L HA -0.100 4.240 4.340 -0.000 0.000 0.219 14 L C 1.882 178.247 176.870 -0.841 0.000 1.134 14 L CA 0.334 54.827 54.840 -0.579 0.000 0.807 14 L CB 0.117 41.855 42.059 -0.535 0.000 0.927 14 L HN 0.004 nan 8.230 nan 0.000 0.447 15 V N -0.976 118.491 119.914 -0.745 0.000 3.565 15 V HA 0.123 4.243 4.120 -0.000 0.000 0.260 15 V C 2.200 178.003 176.094 -0.485 0.000 1.231 15 V CA 0.957 62.757 62.300 -0.832 0.000 1.100 15 V CB 0.543 31.683 31.823 -1.139 0.000 0.807 15 V HN 0.354 nan 8.190 nan 0.000 0.454 16 A N 0.492 123.116 122.820 -0.326 0.000 2.206 16 A HA -0.014 4.306 4.320 -0.000 0.000 0.211 16 A C 2.245 179.764 177.584 -0.109 0.000 1.158 16 A CA 1.444 53.385 52.037 -0.160 0.000 0.761 16 A CB -0.163 18.785 19.000 -0.087 0.000 0.801 16 A HN 0.630 nan 8.150 nan 0.000 0.473 17 S N -2.403 113.195 115.700 -0.169 0.000 2.564 17 S HA 0.087 4.557 4.470 -0.000 0.000 0.231 17 S C 1.271 175.936 174.600 0.108 0.000 1.067 17 S CA 0.025 58.197 58.200 -0.048 0.000 0.908 17 S CB -0.547 62.607 63.200 -0.075 0.000 0.809 17 S HN 0.357 nan 8.310 nan 0.000 0.491 18 Y N 2.160 122.421 120.300 -0.064 0.000 2.578 18 Y HA 0.380 4.930 4.550 -0.000 0.000 0.297 18 Y C 2.183 178.118 175.900 0.058 0.000 1.176 18 Y CA -0.143 57.908 58.100 -0.082 0.000 1.315 18 Y CB -0.546 37.805 38.460 -0.182 0.000 1.031 18 Y HN 0.541 nan 8.280 nan 0.000 0.524 19 Q N -1.385 118.527 119.800 0.187 0.000 2.185 19 Q HA 0.327 4.667 4.340 -0.000 0.000 0.234 19 Q C 1.277 177.326 176.000 0.081 0.000 0.819 19 Q CA 0.519 56.404 55.803 0.138 0.000 0.961 19 Q CB 0.533 29.331 28.738 0.100 0.000 1.140 19 Q HN 0.207 nan 8.270 nan 0.000 0.492 20 A N -0.871 121.999 122.820 0.083 0.000 2.419 20 A HA 0.540 4.860 4.320 -0.000 0.000 0.233 20 A C 1.366 179.005 177.584 0.091 0.000 1.217 20 A CA 0.739 52.816 52.037 0.067 0.000 0.944 20 A CB 0.473 19.498 19.000 0.042 0.000 1.025 20 A HN 0.517 nan 8.150 nan 0.000 0.524 21 G N 0.163 109.050 108.800 0.145 0.000 2.268 21 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.240 21 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.240 21 G C 1.099 176.098 174.900 0.165 0.000 1.010 21 G CA 0.365 45.564 45.100 0.164 0.000 0.618 21 G HN 0.359 nan 8.290 nan 0.000 0.516 22 R N 1.787 122.363 120.500 0.127 0.000 2.341 22 R HA 0.062 4.402 4.340 -0.000 0.000 0.213 22 R C 1.665 178.048 176.300 0.137 0.000 1.082 22 R CA 0.574 56.729 56.100 0.091 0.000 1.017 22 R CB -1.179 29.170 30.300 0.082 0.000 0.860 22 R HN 0.790 nan 8.270 nan 0.000 0.473 23 G N 1.931 110.926 108.800 0.325 0.000 2.272 23 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.247 23 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.247 23 G C -0.496 174.767 174.900 0.606 0.000 1.272 23 G CA -0.089 45.394 45.100 0.638 0.000 0.921 23 G HN 0.250 nan 8.290 nan 0.000 0.495 24 H N 2.126 121.580 119.070 0.641 0.000 2.562 24 H HA 0.060 4.616 4.556 -0.000 0.000 0.314 24 H C 1.291 176.885 175.328 0.443 0.000 1.079 24 H CA -0.335 55.977 56.048 0.440 0.000 1.349 24 H CB 1.186 31.080 29.762 0.220 0.000 1.432 24 H HN 0.784 nan 8.280 nan 0.000 0.479 25 H N 1.496 120.643 119.070 0.128 0.000 2.557 25 H HA 0.094 4.650 4.556 -0.000 0.000 0.287 25 H C -0.050 175.323 175.328 0.076 0.000 1.043 25 H CA 0.504 56.494 56.048 -0.096 0.000 1.226 25 H CB 0.029 29.622 29.762 -0.281 0.000 1.361 25 H HN 0.414 nan 8.280 nan 0.000 0.592 26 A N 0.858 123.618 122.820 -0.101 0.000 2.398 26 A HA 0.557 4.877 4.320 -0.000 0.000 0.301 26 A C -1.560 176.060 177.584 0.061 0.000 1.041 26 A CA -0.745 51.256 52.037 -0.061 0.000 0.711 26 A CB 1.802 20.668 19.000 -0.225 0.000 1.240 26 A HN 0.184 nan 8.150 nan 0.000 0.420 27 L N 2.703 124.014 121.223 0.148 0.000 2.439 27 L HA 0.681 5.021 4.340 -0.000 0.000 0.270 27 L C -1.597 175.456 176.870 0.305 0.000 0.972 27 L CA -0.531 54.466 54.840 0.261 0.000 0.836 27 L CB 1.787 44.109 42.059 0.439 0.000 1.255 27 L HN 0.695 nan 8.230 nan 0.000 0.404 28 L N 6.385 127.748 121.223 0.233 0.000 2.262 28 L HA 0.641 4.981 4.340 -0.000 0.000 0.288 28 L C -1.136 175.888 176.870 0.257 0.000 1.035 28 L CA 0.043 55.021 54.840 0.230 0.000 0.820 28 L CB 0.878 43.029 42.059 0.154 0.000 1.204 28 L HN 0.499 nan 8.230 nan 0.000 0.424 29 I N 4.688 125.429 120.570 0.285 0.000 2.321 29 I HA 0.390 4.560 4.170 -0.000 0.000 0.291 29 I C 0.072 176.335 176.117 0.243 0.000 0.998 29 I CA 0.072 61.542 61.300 0.284 0.000 1.227 29 I CB 1.356 39.523 38.000 0.280 0.000 1.368 29 I HN 0.588 nan 8.210 nan 0.000 0.466 30 Q N 5.617 125.564 119.800 0.245 0.000 2.307 30 Q HA 0.838 5.178 4.340 -0.000 0.000 0.262 30 Q C -1.410 174.712 176.000 0.204 0.000 0.961 30 Q CA -0.694 55.249 55.803 0.234 0.000 0.882 30 Q CB 1.745 30.644 28.738 0.268 0.000 1.264 30 Q HN 0.829 nan 8.270 nan 0.000 0.446 31 A N 4.299 127.209 122.820 0.150 0.000 2.582 31 A HA 0.382 4.702 4.320 -0.000 0.000 0.297 31 A C -0.945 176.686 177.584 0.078 0.000 1.059 31 A CA -0.747 51.330 52.037 0.067 0.000 0.705 31 A CB 0.720 19.751 19.000 0.051 0.000 1.279 31 A HN 0.791 nan 8.150 nan 0.000 0.404 32 L N 2.120 123.366 121.223 0.039 0.000 2.477 32 L HA 0.176 4.515 4.340 -0.000 0.000 0.289 32 L C -1.395 175.512 176.870 0.062 0.000 1.279 32 L CA -0.959 53.907 54.840 0.043 0.000 0.825 32 L CB -0.257 41.804 42.059 0.003 0.000 1.085 32 L HN 0.589 nan 8.230 nan 0.000 0.548 33 P HA 0.154 nan 4.420 nan 0.000 0.275 33 P C 0.107 177.466 177.300 0.099 0.000 1.266 33 P CA 0.217 63.371 63.100 0.090 0.000 0.793 33 P CB 0.470 32.217 31.700 0.078 0.000 1.074 37 D N 1.355 121.898 120.400 0.239 0.000 2.172 37 D HA -0.177 4.463 4.640 -0.000 0.000 0.196 37 D C 1.782 178.219 176.300 0.229 0.000 0.999 37 D CA 1.919 56.047 54.000 0.213 0.000 0.856 37 D CB 0.118 41.049 40.800 0.218 0.000 0.934 37 D HN 0.289 nan 8.370 nan 0.000 0.453 38 D N -0.425 120.120 120.400 0.242 0.000 2.078 38 D HA -0.119 4.521 4.640 -0.000 0.000 0.193 38 D C 1.912 178.286 176.300 0.123 0.000 0.990 38 D CA 2.114 56.282 54.000 0.280 0.000 0.827 38 D CB -0.613 40.329 40.800 0.236 0.000 0.975 38 D HN 0.234 nan 8.370 nan 0.000 0.451 39 A N -0.257 122.587 122.820 0.039 0.000 2.066 39 A HA -0.008 4.312 4.320 -0.000 0.000 0.218 39 A C 2.132 179.783 177.584 0.113 0.000 1.157 39 A CA 0.982 53.031 52.037 0.020 0.000 0.670 39 A CB -0.657 18.301 19.000 -0.071 0.000 0.804 39 A HN 0.385 nan 8.150 nan 0.000 0.453 40 L N -0.235 121.031 121.223 0.071 0.000 2.141 40 L HA -0.078 4.262 4.340 -0.000 0.000 0.209 40 L C 1.986 178.835 176.870 -0.035 0.000 1.094 40 L CA 1.461 56.362 54.840 0.103 0.000 0.763 40 L CB -0.350 41.760 42.059 0.085 0.000 0.908 40 L HN 0.308 nan 8.230 nan 0.000 0.437 41 I N -1.303 119.149 120.570 -0.196 0.000 2.193 41 I HA -0.288 3.882 4.170 -0.000 0.000 0.240 41 I C 2.463 178.264 176.117 -0.527 0.000 1.084 41 I CA 1.428 62.392 61.300 -0.558 0.000 1.365 41 I CB -1.507 35.924 38.000 -0.948 0.000 1.064 41 I HN 0.293 nan 8.210 nan 0.000 0.410 42 Y N 2.148 122.112 120.300 -0.560 0.000 2.193 42 Y HA -0.276 4.274 4.550 -0.000 0.000 0.285 42 Y C 2.572 178.338 175.900 -0.224 0.000 1.166 42 Y CA 2.068 59.945 58.100 -0.373 0.000 1.181 42 Y CB -0.226 38.069 38.460 -0.274 0.000 0.976 42 Y HN 0.162 nan 8.280 nan 0.000 0.520 43 A N -0.685 122.134 122.820 -0.001 0.000 2.067 43 A HA -0.059 4.261 4.320 -0.000 0.000 0.219 43 A C 2.069 179.717 177.584 0.106 0.000 1.158 43 A CA 1.421 53.459 52.037 0.002 0.000 0.661 43 A CB -0.736 18.288 19.000 0.040 0.000 0.801 43 A HN 0.547 nan 8.150 nan 0.000 0.452 44 L N -0.202 121.009 121.223 -0.020 0.000 2.554 44 L HA -0.002 4.338 4.340 -0.000 0.000 0.225 44 L C 2.403 179.270 176.870 -0.005 0.000 1.104 44 L CA 0.943 55.775 54.840 -0.014 0.000 0.866 44 L CB 0.081 42.044 42.059 -0.160 0.000 1.047 44 L HN 0.523 nan 8.230 nan 0.000 0.468 45 S N -1.267 114.358 115.700 -0.125 0.000 2.528 45 S HA 0.044 4.514 4.470 -0.000 0.000 0.219 45 S C 1.915 176.435 174.600 -0.134 0.000 0.985 45 S CA -0.242 57.929 58.200 -0.049 0.000 0.914 45 S CB 0.015 63.227 63.200 0.020 0.000 0.776 45 S HN 0.274 nan 8.310 nan 0.000 0.526 46 R N 0.137 120.520 120.500 -0.194 0.000 2.161 46 R HA 0.146 4.486 4.340 -0.000 0.000 0.213 46 R C 1.784 178.026 176.300 -0.096 0.000 1.055 46 R CA 0.911 56.873 56.100 -0.230 0.000 0.996 46 R CB -0.854 29.281 30.300 -0.275 0.000 0.901 46 R HN 0.632 nan 8.270 nan 0.000 0.456 47 Y N 1.218 121.447 120.300 -0.118 0.000 2.286 47 Y HA 0.008 4.558 4.550 -0.000 0.000 0.293 47 Y C 1.838 177.673 175.900 -0.109 0.000 1.124 47 Y CA 1.197 59.246 58.100 -0.084 0.000 1.178 47 Y CB -0.061 38.370 38.460 -0.049 0.000 1.010 47 Y HN -0.126 nan 8.280 nan 0.000 0.536 48 L N -0.645 120.471 121.223 -0.177 0.000 2.509 48 L HA 0.006 4.346 4.340 -0.000 0.000 0.222 48 L C 0.721 177.482 176.870 -0.182 0.000 1.123 48 L CA 0.117 54.788 54.840 -0.281 0.000 0.856 48 L CB -0.010 41.849 42.059 -0.334 0.000 0.985 48 L HN 0.140 nan 8.230 nan 0.000 0.456 49 L N -0.459 120.669 121.223 -0.159 0.000 2.872 49 L HA 0.169 4.509 4.340 -0.000 0.000 0.245 49 L C 0.202 176.967 176.870 -0.175 0.000 1.211 49 L CA 0.113 54.866 54.840 -0.145 0.000 1.013 49 L CB 0.279 42.200 42.059 -0.230 0.000 1.326 49 L HN 0.156 nan 8.230 nan 0.000 0.525 50 C N -0.386 118.806 119.300 -0.180 0.000 2.319 50 C HA 0.307 4.767 4.460 -0.000 0.000 0.335 50 C C 1.740 176.658 174.990 -0.119 0.000 1.274 50 C CA -0.566 58.358 59.018 -0.157 0.000 1.806 50 C CB 0.796 28.427 27.740 -0.183 0.000 2.329 50 C HN 0.539 nan 8.230 nan 0.000 0.524 51 Q N 2.308 122.064 119.800 -0.074 0.000 2.187 51 Q HA 0.013 4.353 4.340 -0.000 0.000 0.199 51 Q C 0.209 176.179 176.000 -0.051 0.000 0.957 51 Q CA 1.316 57.091 55.803 -0.047 0.000 0.857 51 Q CB 0.028 28.755 28.738 -0.019 0.000 0.929 51 Q HN 0.835 nan 8.270 nan 0.000 0.453 52 Q N 1.281 121.051 119.800 -0.050 0.000 3.300 52 Q HA 0.298 4.637 4.340 -0.000 0.000 0.271 52 Q C -2.431 173.542 176.000 -0.046 0.000 0.926 52 Q CA -1.515 54.264 55.803 -0.040 0.000 0.788 52 Q CB 1.615 30.344 28.738 -0.015 0.000 1.385 52 Q HN 0.081 nan 8.270 nan 0.000 0.424 53 P HA -0.066 nan 4.420 nan 0.000 0.269 53 P C -0.293 176.994 177.300 -0.021 0.000 1.209 53 P CA 0.195 63.249 63.100 -0.077 0.000 0.776 53 P CB 0.976 32.566 31.700 -0.184 0.000 0.876 54 Q N 1.107 120.917 119.800 0.016 0.000 2.246 54 Q HA 0.285 4.625 4.340 -0.000 0.000 0.202 54 Q C 1.123 177.154 176.000 0.052 0.000 0.883 54 Q CA 0.323 56.145 55.803 0.030 0.000 0.952 54 Q CB 0.408 29.165 28.738 0.032 0.000 1.078 54 Q HN 0.855 nan 8.270 nan 0.000 0.493 55 G N 0.335 109.174 108.800 0.065 0.000 2.475 55 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.198 55 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.198 55 G C 0.609 175.521 174.900 0.020 0.000 2.226 55 G CA -0.283 44.842 45.100 0.041 0.000 1.626 55 G HN 0.342 nan 8.290 nan 0.000 0.534 56 H N 0.869 120.014 119.070 0.124 0.000 2.639 56 H HA 0.365 4.921 4.556 -0.000 0.000 0.267 56 H C 1.086 176.511 175.328 0.163 0.000 0.958 56 H CA 1.419 57.513 56.048 0.078 0.000 1.221 56 H CB 1.276 31.065 29.762 0.045 0.000 1.446 56 H HN 0.322 nan 8.280 nan 0.000 0.512 57 K N -0.271 120.283 120.400 0.257 0.000 2.213 57 K HA 0.385 4.705 4.320 -0.000 0.000 0.254 57 K C -0.321 176.350 176.600 0.118 0.000 1.062 57 K CA -0.625 55.778 56.287 0.193 0.000 0.884 57 K CB 1.777 34.301 32.500 0.042 0.000 1.437 57 K HN -0.168 nan 8.250 nan 0.000 0.464 58 S N -0.817 114.901 115.700 0.030 0.000 2.686 58 S HA 0.149 4.619 4.470 -0.000 0.000 0.270 58 S C 0.975 175.552 174.600 -0.038 0.000 1.194 58 S CA -0.249 57.934 58.200 -0.029 0.000 0.990 58 S CB 0.674 63.827 63.200 -0.079 0.000 1.029 58 S HN 0.778 nan 8.310 nan 0.000 0.560 59 C N -1.391 117.883 119.300 -0.042 0.000 2.558 59 C HA 0.588 5.048 4.460 -0.000 0.000 0.288 59 C C 1.843 176.759 174.990 -0.123 0.000 1.338 59 C CA 0.256 59.262 59.018 -0.020 0.000 1.760 59 C CB -1.157 26.622 27.740 0.064 0.000 2.159 59 C HN 1.176 nan 8.230 nan 0.000 0.518 60 G N 0.251 108.957 108.800 -0.156 0.000 2.213 60 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.236 60 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.236 60 G C 0.405 175.118 174.900 -0.313 0.000 0.991 60 G CA 0.868 45.815 45.100 -0.257 0.000 0.629 60 G HN 0.684 nan 8.290 nan 0.000 0.517 61 H N -0.044 118.998 119.070 -0.047 0.000 2.316 61 H HA 0.283 4.839 4.556 -0.000 0.000 0.314 61 H C 2.398 177.704 175.328 -0.037 0.000 1.057 61 H CA 0.723 56.748 56.048 -0.037 0.000 1.402 61 H CB -0.643 29.101 29.762 -0.031 0.000 1.443 61 H HN 1.000 nan 8.280 nan 0.000 0.559 62 C N 2.540 121.897 119.300 0.095 0.000 2.547 62 C HA -0.185 4.275 4.460 -0.000 0.000 0.387 62 C C 2.073 177.071 174.990 0.013 0.000 1.349 62 C CA -0.187 58.851 59.018 0.034 0.000 1.626 62 C CB 0.298 28.040 27.740 0.002 0.000 2.579 62 C HN 0.632 nan 8.230 nan 0.000 0.594 63 R N 2.710 123.222 120.500 0.020 0.000 2.119 63 R HA -0.095 4.245 4.340 -0.000 0.000 0.246 63 R C 2.419 178.741 176.300 0.037 0.000 1.146 63 R CA 2.262 58.382 56.100 0.032 0.000 0.962 63 R CB -0.806 29.518 30.300 0.040 0.000 0.863 63 R HN 1.006 nan 8.270 nan 0.000 0.442 64 G N 0.141 108.950 108.800 0.014 0.000 2.453 64 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.215 64 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.215 64 G C 1.518 176.314 174.900 -0.173 0.000 1.201 64 G CA 0.916 45.978 45.100 -0.064 0.000 0.784 64 G HN 0.373 nan 8.290 nan 0.000 0.545 65 C N -0.125 119.094 119.300 -0.135 0.000 2.413 65 C HA -0.070 4.390 4.460 -0.000 0.000 0.276 65 C C 2.837 177.749 174.990 -0.131 0.000 1.248 65 C CA 1.390 60.317 59.018 -0.152 0.000 1.742 65 C CB -0.758 26.909 27.740 -0.123 0.000 2.017 65 C HN 0.624 nan 8.230 nan 0.000 0.481 66 Q N -0.133 119.620 119.800 -0.079 0.000 1.990 66 Q HA -0.035 4.305 4.340 -0.000 0.000 0.200 66 Q C 0.959 176.932 176.000 -0.045 0.000 0.980 66 Q CA 0.965 56.737 55.803 -0.053 0.000 0.832 66 Q CB -0.111 28.618 28.738 -0.015 0.000 0.897 66 Q HN 0.589 nan 8.270 nan 0.000 0.427 70 A N 0.922 123.723 122.820 -0.032 0.000 2.235 70 A HA 0.434 4.754 4.320 -0.000 0.000 0.208 70 A C 1.444 179.031 177.584 0.004 0.000 1.172 70 A CA 2.070 54.104 52.037 -0.006 0.000 0.786 70 A CB -0.469 18.534 19.000 0.004 0.000 0.804 70 A HN 0.591 nan 8.150 nan 0.000 0.479 71 G N -0.750 108.037 108.800 -0.022 0.000 5.229 71 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.250 71 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.250 71 G C 0.676 175.580 174.900 0.007 0.000 1.380 71 G CA 0.484 45.571 45.100 -0.020 0.000 0.933 71 G HN 0.967 nan 8.290 nan 0.000 0.731 72 T N 2.253 116.841 114.554 0.057 0.000 2.656 72 T HA 0.350 4.700 4.350 -0.000 0.000 0.263 72 T C -0.015 174.760 174.700 0.126 0.000 1.017 72 T CA 1.695 63.849 62.100 0.090 0.000 1.216 72 T CB 0.091 69.000 68.868 0.067 0.000 0.989 72 T HN 0.898 nan 8.240 nan 0.000 0.507 73 H N 3.019 122.097 119.070 0.013 0.000 2.954 73 H HA 0.383 4.939 4.556 -0.000 0.000 0.361 73 H C -2.328 172.990 175.328 -0.016 0.000 1.122 73 H CA -1.979 54.061 56.048 -0.013 0.000 1.217 73 H CB 1.879 31.610 29.762 -0.050 0.000 1.776 73 H HN 0.153 nan 8.280 nan 0.000 0.533 74 P HA 0.001 nan 4.420 nan 0.000 0.226 74 P C -0.048 177.016 177.300 -0.393 0.000 1.153 74 P CA 0.986 63.876 63.100 -0.352 0.000 0.777 74 P CB 0.461 31.983 31.700 -0.297 0.000 0.794 75 D N -3.019 117.074 120.400 -0.512 0.000 2.479 75 D HA 0.080 4.720 4.640 -0.000 0.000 0.218 75 D C -0.510 175.633 176.300 -0.262 0.000 1.177 75 D CA -0.096 53.743 54.000 -0.270 0.000 0.830 75 D CB 0.283 41.100 40.800 0.029 0.000 1.014 75 D HN 0.208 nan 8.370 nan 0.000 0.503 76 Y N 1.189 121.240 120.300 -0.415 0.000 2.345 76 Y HA 0.283 4.833 4.550 -0.000 0.000 0.331 76 Y C -1.514 174.165 175.900 -0.367 0.000 0.959 76 Y CA -0.926 57.009 58.100 -0.275 0.000 1.204 76 Y CB 0.513 38.971 38.460 -0.003 0.000 1.135 76 Y HN -0.219 nan 8.280 nan 0.000 0.477 77 Y N 3.468 123.624 120.300 -0.241 0.000 2.345 77 Y HA 0.378 4.928 4.550 -0.000 0.000 0.331 77 Y C 0.048 175.815 175.900 -0.222 0.000 0.959 77 Y CA -1.276 56.732 58.100 -0.152 0.000 1.204 77 Y CB 1.673 40.069 38.460 -0.105 0.000 1.135 77 Y HN 0.440 nan 8.280 nan 0.000 0.477 78 T N 5.602 120.183 114.554 0.046 0.000 2.762 78 T HA 0.308 4.658 4.350 -0.000 0.000 0.303 78 T C -0.219 174.505 174.700 0.039 0.000 0.977 78 T CA -0.426 61.718 62.100 0.073 0.000 0.961 78 T CB -0.095 68.900 68.868 0.212 0.000 0.944 78 T HN 0.268 nan 8.240 nan 0.000 0.481 79 L N 4.234 125.452 121.223 -0.008 0.000 2.389 79 L HA 0.495 4.835 4.340 -0.000 0.000 0.265 79 L C 0.755 177.572 176.870 -0.088 0.000 1.167 79 L CA -0.084 54.743 54.840 -0.022 0.000 1.045 79 L CB -0.550 41.517 42.059 0.013 0.000 1.351 79 L HN 0.673 nan 8.230 nan 0.000 0.419 80 A N 4.278 127.051 122.820 -0.078 0.000 2.264 80 A HA 0.854 5.174 4.320 -0.000 0.000 0.304 80 A C -2.253 175.300 177.584 -0.051 0.000 1.100 80 A CA -1.241 50.737 52.037 -0.098 0.000 0.839 80 A CB 0.067 19.017 19.000 -0.084 0.000 1.121 80 A HN 0.402 nan 8.150 nan 0.000 0.496 81 P HA 0.131 nan 4.420 nan 0.000 0.271 81 P C -0.695 176.597 177.300 -0.013 0.000 1.220 81 P CA -0.067 63.018 63.100 -0.025 0.000 0.768 81 P CB 0.338 32.024 31.700 -0.024 0.000 0.848 82 E N 1.617 121.813 120.200 -0.006 0.000 2.966 82 E HA -0.153 4.197 4.350 -0.000 0.000 0.254 82 E C 0.270 176.872 176.600 0.002 0.000 0.923 82 E CA 0.427 56.827 56.400 0.001 0.000 0.960 82 E CB 0.066 29.767 29.700 0.002 0.000 0.901 82 E HN 0.236 nan 8.360 nan 0.000 0.525 83 K N 2.375 122.779 120.400 0.006 0.000 2.366 83 K HA -0.001 4.319 4.320 -0.000 0.000 0.279 83 K C 0.696 177.301 176.600 0.008 0.000 1.098 83 K CA 1.300 57.591 56.287 0.008 0.000 1.087 83 K CB -0.227 32.281 32.500 0.013 0.000 0.901 83 K HN 0.669 nan 8.250 nan 0.000 0.463 84 G N 3.590 112.394 108.800 0.006 0.000 3.151 84 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.197 84 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.197 84 G C -0.145 174.758 174.900 0.005 0.000 1.682 84 G CA -0.311 44.793 45.100 0.006 0.000 1.205 84 G HN 0.546 nan 8.290 nan 0.000 0.510 85 K N 0.754 121.156 120.400 0.003 0.000 2.140 85 K HA 0.434 4.754 4.320 -0.000 0.000 0.237 85 K C 0.344 176.945 176.600 0.000 0.000 1.045 85 K CA -0.059 56.229 56.287 0.002 0.000 0.896 85 K CB 0.190 32.691 32.500 0.002 0.000 1.122 85 K HN 0.295 nan 8.250 nan 0.000 0.503 86 N N 0.731 119.431 118.700 -0.000 0.000 2.234 86 N HA 0.023 4.763 4.740 -0.000 0.000 0.227 86 N C -0.577 174.932 175.510 -0.003 0.000 1.151 86 N CA 0.084 53.133 53.050 -0.002 0.000 0.865 86 N CB 0.908 39.394 38.487 -0.001 0.000 1.066 86 N HN 0.595 nan 8.380 nan 0.000 0.515 87 T N -2.313 112.240 114.554 -0.002 0.000 2.864 87 T HA 0.634 4.984 4.350 -0.000 0.000 0.289 87 T C -0.603 174.095 174.700 -0.002 0.000 1.082 87 T CA -0.805 61.295 62.100 -0.001 0.000 1.009 87 T CB 2.159 71.027 68.868 0.001 0.000 1.234 87 T HN -0.010 nan 8.240 nan 0.000 0.526 88 L N 0.672 121.894 121.223 -0.001 0.000 2.329 88 L HA 0.797 5.137 4.340 -0.000 0.000 0.279 88 L C 0.488 177.360 176.870 0.002 0.000 1.014 88 L CA -0.432 54.408 54.840 -0.001 0.000 0.814 88 L CB 1.314 43.373 42.059 -0.000 0.000 1.257 88 L HN 1.058 nan 8.230 nan 0.000 0.424 89 G N 2.428 111.229 108.800 0.002 0.000 2.504 89 G HA2 0.396 4.356 3.960 -0.000 0.000 0.288 89 G HA3 0.396 4.356 3.960 -0.000 0.000 0.288 89 G C 0.443 175.345 174.900 0.004 0.000 1.182 89 G CA -0.553 44.549 45.100 0.003 0.000 0.894 89 G HN 0.531 nan 8.290 nan 0.000 0.521 90 V N 0.901 120.816 119.914 0.003 0.000 3.630 90 V HA -0.009 4.111 4.120 -0.000 0.000 0.273 90 V C 1.387 177.481 176.094 -0.000 0.000 1.248 90 V CA 0.991 63.292 62.300 0.002 0.000 1.170 90 V CB -0.734 31.089 31.823 0.001 0.000 0.899 90 V HN 0.689 nan 8.190 nan 0.000 0.457 91 D N 1.944 122.343 120.400 -0.001 0.000 2.154 91 D HA -0.031 4.609 4.640 -0.000 0.000 0.211 91 D C 2.313 178.610 176.300 -0.006 0.000 0.977 91 D CA 1.328 55.325 54.000 -0.003 0.000 0.869 91 D CB -0.306 40.492 40.800 -0.002 0.000 1.022 91 D HN 0.404 nan 8.370 nan 0.000 0.461 92 A N 1.668 124.486 122.820 -0.004 0.000 1.927 92 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 92 A C 2.639 180.217 177.584 -0.011 0.000 1.185 92 A CA 2.029 54.062 52.037 -0.007 0.000 0.639 92 A CB -1.107 17.894 19.000 0.001 0.000 0.820 92 A HN 0.152 nan 8.150 nan 0.000 0.451 93 V N 0.039 119.953 119.914 0.001 0.000 2.231 93 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 93 V C 2.730 178.822 176.094 -0.003 0.000 1.054 93 V CA 2.267 64.574 62.300 0.012 0.000 1.015 93 V CB -0.872 30.963 31.823 0.020 0.000 0.638 93 V HN 0.482 nan 8.190 nan 0.000 0.444 94 R N 0.248 120.742 120.500 -0.009 0.000 2.105 94 R HA -0.156 4.184 4.340 -0.000 0.000 0.239 94 R C 2.100 178.379 176.300 -0.034 0.000 1.135 94 R CA 1.509 57.598 56.100 -0.018 0.000 0.967 94 R CB -0.672 29.619 30.300 -0.015 0.000 0.861 94 R HN 0.689 nan 8.270 nan 0.000 0.442 95 E N 0.002 120.177 120.200 -0.041 0.000 2.418 95 E HA -0.045 4.305 4.350 -0.000 0.000 0.197 95 E C 1.325 177.855 176.600 -0.115 0.000 1.026 95 E CA 0.537 56.901 56.400 -0.060 0.000 0.862 95 E CB 0.309 29.983 29.700 -0.044 0.000 0.799 95 E HN 0.081 nan 8.360 nan 0.000 0.518 96 V N -0.069 119.768 119.914 -0.130 0.000 3.621 96 V HA -0.032 4.088 4.120 -0.000 0.000 0.263 96 V C 1.860 177.852 176.094 -0.170 0.000 1.272 96 V CA 0.820 62.968 62.300 -0.253 0.000 1.080 96 V CB 0.698 32.383 31.823 -0.231 0.000 0.816 96 V HN 0.185 nan 8.190 nan 0.000 0.451 97 T N 1.265 115.781 114.554 -0.062 0.000 2.851 97 T HA -0.119 4.231 4.350 -0.000 0.000 0.262 97 T C 1.629 176.309 174.700 -0.033 0.000 1.043 97 T CA 1.596 63.693 62.100 -0.005 0.000 1.140 97 T CB -0.085 68.785 68.868 0.005 0.000 0.872 97 T HN 0.809 nan 8.240 nan 0.000 0.446 98 E N 0.930 121.097 120.200 -0.054 0.000 2.502 98 E HA 0.078 4.428 4.350 -0.000 0.000 0.194 98 E C 1.852 178.409 176.600 -0.072 0.000 1.062 98 E CA 0.428 56.796 56.400 -0.054 0.000 0.867 98 E CB -0.010 29.663 29.700 -0.045 0.000 0.888 98 E HN 0.290 nan 8.360 nan 0.000 0.510 99 K N 0.774 121.104 120.400 -0.118 0.000 2.400 99 K HA 0.139 4.459 4.320 -0.000 0.000 0.194 99 K C 1.446 177.979 176.600 -0.112 0.000 1.033 99 K CA 0.113 56.306 56.287 -0.157 0.000 1.021 99 K CB 0.323 32.621 32.500 -0.336 0.000 0.808 99 K HN 0.184 nan 8.250 nan 0.000 0.505 100 L N 0.013 121.190 121.223 -0.077 0.000 2.693 100 L HA 0.152 4.492 4.340 -0.000 0.000 0.235 100 L C 0.869 177.735 176.870 -0.006 0.000 1.127 100 L CA 0.094 54.939 54.840 0.008 0.000 0.914 100 L CB 0.167 42.267 42.059 0.070 0.000 1.193 100 L HN 0.157 nan 8.230 nan 0.000 0.502 101 N N 0.489 119.164 118.700 -0.041 0.000 2.467 101 N HA -0.053 4.687 4.740 -0.000 0.000 0.184 101 N C 0.095 175.524 175.510 -0.135 0.000 1.106 101 N CA 0.114 53.121 53.050 -0.071 0.000 0.892 101 N CB 0.407 38.856 38.487 -0.063 0.000 0.969 101 N HN 0.465 nan 8.380 nan 0.000 0.454 102 E N 0.798 120.926 120.200 -0.121 0.000 2.187 102 E HA 0.175 4.525 4.350 -0.000 0.000 0.268 102 E C -0.754 175.771 176.600 -0.124 0.000 0.896 102 E CA -0.828 55.458 56.400 -0.190 0.000 0.766 102 E CB 0.857 30.504 29.700 -0.090 0.000 1.142 102 E HN 0.135 nan 8.360 nan 0.000 0.408 103 H N 1.300 120.382 119.070 0.020 0.000 3.187 103 H HA -0.119 4.437 4.556 -0.000 0.000 0.311 103 H C 0.199 175.546 175.328 0.031 0.000 0.986 103 H CA 0.951 57.011 56.048 0.021 0.000 1.323 103 H CB 0.155 29.925 29.762 0.012 0.000 1.220 103 H HN 0.691 nan 8.280 nan 0.000 0.591 104 A N 3.635 126.549 122.820 0.157 0.000 2.492 104 A HA 0.072 4.392 4.320 -0.000 0.000 0.254 104 A C 1.717 179.342 177.584 0.067 0.000 1.091 104 A CA -0.272 51.825 52.037 0.099 0.000 0.768 104 A CB 0.179 19.230 19.000 0.086 0.000 1.028 104 A HN 0.769 nan 8.150 nan 0.000 0.498 105 R N 1.312 121.832 120.500 0.033 0.000 2.119 105 R HA -0.136 4.203 4.340 -0.000 0.000 0.246 105 R C 0.452 176.746 176.300 -0.009 0.000 1.146 105 R CA 1.758 57.860 56.100 0.002 0.000 0.962 105 R CB -0.402 29.872 30.300 -0.042 0.000 0.863 105 R HN 0.612 nan 8.270 nan 0.000 0.442 106 L N 0.230 121.443 121.223 -0.016 0.000 3.073 106 L HA 0.348 4.688 4.340 -0.000 0.000 0.242 106 L C 0.263 177.148 176.870 0.025 0.000 1.317 106 L CA 0.249 55.092 54.840 0.005 0.000 1.081 106 L CB 0.457 42.530 42.059 0.022 0.000 1.456 106 L HN 0.264 nan 8.230 nan 0.000 0.525 107 G N 0.200 109.015 108.800 0.025 0.000 2.089 107 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.250 107 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.250 107 G C 0.648 175.568 174.900 0.034 0.000 0.772 107 G CA 0.705 45.821 45.100 0.026 0.000 1.141 107 G HN 0.707 nan 8.290 nan 0.000 0.356 108 G N -0.263 108.570 108.800 0.054 0.000 2.795 108 G HA2 0.812 4.772 3.960 -0.000 0.000 0.127 108 G HA3 0.812 4.772 3.960 -0.000 0.000 0.127 108 G C -0.306 174.652 174.900 0.097 0.000 1.203 108 G CA 0.225 45.362 45.100 0.063 0.000 1.145 108 G HN 1.603 nan 8.290 nan 0.000 0.580 109 A N -0.097 122.797 122.820 0.123 0.000 2.301 109 A HA 0.779 5.099 4.320 -0.000 0.000 0.312 109 A C -0.646 177.048 177.584 0.183 0.000 1.182 109 A CA -0.251 51.908 52.037 0.204 0.000 0.826 109 A CB 0.943 20.106 19.000 0.273 0.000 1.134 109 A HN 0.441 nan 8.150 nan 0.000 0.501 110 K N 0.622 121.134 120.400 0.186 0.000 2.164 110 K HA 0.632 4.952 4.320 -0.000 0.000 0.258 110 K C -0.546 176.133 176.600 0.133 0.000 0.951 110 K CA -0.550 55.815 56.287 0.129 0.000 0.844 110 K CB 1.902 34.492 32.500 0.151 0.000 1.099 110 K HN 0.731 nan 8.250 nan 0.000 0.435 111 V N -1.315 118.628 119.914 0.049 0.000 2.789 111 V HA 0.790 4.910 4.120 -0.000 0.000 0.311 111 V C -0.839 175.188 176.094 -0.113 0.000 1.073 111 V CA -0.911 61.406 62.300 0.029 0.000 0.921 111 V CB 1.971 33.910 31.823 0.193 0.000 1.009 111 V HN 0.392 nan 8.190 nan 0.000 0.426 112 V N 3.332 123.107 119.914 -0.232 0.000 2.656 112 V HA 0.624 4.744 4.120 -0.000 0.000 0.307 112 V C -1.116 175.062 176.094 0.141 0.000 1.051 112 V CA -0.282 61.895 62.300 -0.203 0.000 0.893 112 V CB 1.964 33.367 31.823 -0.701 0.000 0.999 112 V HN 1.070 nan 8.190 nan 0.000 0.426 113 W N 4.605 125.881 121.300 -0.040 0.000 2.819 113 W HA 0.807 5.467 4.660 -0.000 0.000 0.337 113 W C -1.514 175.066 176.519 0.102 0.000 1.077 113 W CA -1.138 56.266 57.345 0.099 0.000 1.226 113 W CB 1.827 31.319 29.460 0.053 0.000 1.419 113 W HN 0.354 nan 8.180 nan 0.000 0.502 114 V N 6.038 126.004 119.914 0.087 0.000 2.487 114 V HA 0.240 4.360 4.120 -0.000 0.000 0.298 114 V C 0.801 176.696 176.094 -0.332 0.000 1.028 114 V CA -0.327 61.901 62.300 -0.120 0.000 0.860 114 V CB 1.407 33.279 31.823 0.082 0.000 0.991 114 V HN 0.757 nan 8.190 nan 0.000 0.427 115 T N 1.714 116.028 114.554 -0.401 0.000 2.486 115 T HA -0.161 4.189 4.350 -0.000 0.000 0.257 115 T C 0.533 175.171 174.700 -0.103 0.000 1.175 115 T CA 1.727 63.626 62.100 -0.334 0.000 1.207 115 T CB -0.061 68.670 68.868 -0.229 0.000 0.864 115 T HN 0.737 nan 8.240 nan 0.000 0.405 116 D N -0.165 120.208 120.400 -0.045 0.000 2.402 116 D HA 0.543 5.183 4.640 -0.000 0.000 0.252 116 D C 0.671 176.986 176.300 0.026 0.000 1.294 116 D CA -0.084 53.926 54.000 0.016 0.000 0.948 116 D CB 1.315 42.124 40.800 0.015 0.000 1.202 116 D HN 0.198 nan 8.370 nan 0.000 0.561 117 A N 3.032 125.884 122.820 0.054 0.000 2.009 117 A HA -0.183 4.137 4.320 -0.000 0.000 0.222 117 A C 1.804 179.411 177.584 0.038 0.000 1.175 117 A CA 2.042 54.112 52.037 0.055 0.000 0.651 117 A CB -0.214 18.832 19.000 0.077 0.000 0.815 117 A HN 0.567 nan 8.150 nan 0.000 0.459 118 A N -1.220 121.622 122.820 0.037 0.000 2.265 118 A HA 0.465 4.785 4.320 -0.000 0.000 0.213 118 A C 1.035 178.630 177.584 0.017 0.000 1.255 118 A CA 0.345 52.398 52.037 0.027 0.000 0.862 118 A CB -0.506 18.511 19.000 0.028 0.000 0.852 118 A HN 0.457 nan 8.150 nan 0.000 0.484 119 L N 0.192 121.423 121.223 0.014 0.000 3.267 119 L HA 0.339 4.679 4.340 -0.000 0.000 0.289 119 L C -0.111 176.761 176.870 0.005 0.000 1.260 119 L CA -0.157 54.687 54.840 0.006 0.000 1.034 119 L CB 0.112 42.171 42.059 -0.000 0.000 1.413 119 L HN 0.511 nan 8.230 nan 0.000 0.594 120 L N -3.467 117.762 121.223 0.009 0.000 2.319 120 L HA 0.709 5.048 4.340 -0.000 0.000 0.267 120 L C 0.008 176.883 176.870 0.008 0.000 1.011 120 L CA -0.560 54.285 54.840 0.009 0.000 0.818 120 L CB 1.520 43.588 42.059 0.015 0.000 1.316 120 L HN -0.168 nan 8.230 nan 0.000 0.432 121 T N 0.711 115.269 114.554 0.007 0.000 2.903 121 T HA 0.012 4.362 4.350 -0.000 0.000 0.314 121 T C 0.526 175.230 174.700 0.006 0.000 1.078 121 T CA 0.175 62.279 62.100 0.005 0.000 1.114 121 T CB 0.707 69.578 68.868 0.004 0.000 0.987 121 T HN 0.736 nan 8.240 nan 0.000 0.548 122 D N 1.582 121.984 120.400 0.005 0.000 2.149 122 D HA -0.080 4.560 4.640 -0.000 0.000 0.198 122 D C 2.096 178.398 176.300 0.003 0.000 0.990 122 D CA 1.388 55.390 54.000 0.004 0.000 0.839 122 D CB -0.250 40.552 40.800 0.003 0.000 0.948 122 D HN 0.594 nan 8.370 nan 0.000 0.460 123 A N 0.601 123.422 122.820 0.002 0.000 1.930 123 A HA 0.204 4.524 4.320 -0.000 0.000 0.215 123 A C 2.237 179.822 177.584 0.002 0.000 1.176 123 A CA 1.417 53.454 52.037 0.001 0.000 0.632 123 A CB -0.646 18.354 19.000 0.000 0.000 0.819 123 A HN 0.221 nan 8.150 nan 0.000 0.445 124 A N 0.019 122.841 122.820 0.004 0.000 1.969 124 A HA 0.218 4.538 4.320 -0.000 0.000 0.218 124 A C 2.399 179.988 177.584 0.009 0.000 1.169 124 A CA 1.807 53.849 52.037 0.007 0.000 0.635 124 A CB -0.822 18.183 19.000 0.009 0.000 0.810 124 A HN 0.881 nan 8.150 nan 0.000 0.445 125 A N 0.843 123.667 122.820 0.008 0.000 1.828 125 A HA -0.218 4.101 4.320 -0.000 0.000 0.215 125 A C 1.965 179.549 177.584 -0.001 0.000 1.203 125 A CA 1.632 53.673 52.037 0.007 0.000 0.614 125 A CB -0.806 18.197 19.000 0.006 0.000 0.844 125 A HN 0.570 nan 8.150 nan 0.000 0.445 126 N N 0.493 119.191 118.700 -0.003 0.000 2.094 126 N HA -0.192 4.548 4.740 -0.000 0.000 0.191 126 N C 1.790 177.293 175.510 -0.011 0.000 1.023 126 N CA 1.590 54.635 53.050 -0.008 0.000 0.857 126 N CB -0.501 37.982 38.487 -0.007 0.000 1.013 126 N HN 0.500 nan 8.380 nan 0.000 0.426 127 A N 0.597 123.413 122.820 -0.007 0.000 2.225 127 A HA -0.078 4.242 4.320 -0.000 0.000 0.215 127 A C 2.097 179.676 177.584 -0.009 0.000 1.164 127 A CA 0.742 52.775 52.037 -0.007 0.000 0.710 127 A CB -0.254 18.744 19.000 -0.002 0.000 0.780 127 A HN 0.225 nan 8.150 nan 0.000 0.473 128 L N -1.518 119.699 121.223 -0.010 0.000 2.262 128 L HA 0.187 4.527 4.340 -0.000 0.000 0.197 128 L C 1.932 178.767 176.870 -0.058 0.000 1.073 128 L CA 1.113 55.941 54.840 -0.020 0.000 0.800 128 L CB -0.602 41.456 42.059 -0.001 0.000 0.987 128 L HN 0.188 nan 8.230 nan 0.000 0.470 129 L N 0.676 121.869 121.223 -0.049 0.000 2.030 129 L HA -0.332 4.008 4.340 -0.000 0.000 0.222 129 L C 2.478 179.307 176.870 -0.068 0.000 1.082 129 L CA 1.912 56.717 54.840 -0.060 0.000 0.785 129 L CB -1.526 40.511 42.059 -0.037 0.000 0.895 129 L HN 0.243 nan 8.230 nan 0.000 0.439 130 K N -0.837 119.533 120.400 -0.051 0.000 2.228 130 K HA -0.157 4.162 4.320 -0.000 0.000 0.205 130 K C 1.918 178.480 176.600 -0.064 0.000 1.045 130 K CA 1.811 58.069 56.287 -0.047 0.000 0.931 130 K CB -1.163 31.317 32.500 -0.034 0.000 0.727 130 K HN 0.485 nan 8.250 nan 0.000 0.458 131 T N 1.230 115.730 114.554 -0.091 0.000 3.035 131 T HA 0.117 4.467 4.350 -0.000 0.000 0.259 131 T C 1.881 176.468 174.700 -0.189 0.000 1.078 131 T CA 0.303 62.330 62.100 -0.122 0.000 1.132 131 T CB 0.082 68.875 68.868 -0.124 0.000 0.900 131 T HN 0.087 nan 8.240 nan 0.000 0.480 132 L N 0.554 121.656 121.223 -0.201 0.000 2.492 132 L HA 0.148 4.488 4.340 -0.000 0.000 0.223 132 L C 2.218 179.057 176.870 -0.050 0.000 1.132 132 L CA 0.888 55.623 54.840 -0.175 0.000 0.850 132 L CB -0.264 41.675 42.059 -0.200 0.000 0.966 132 L HN 0.266 nan 8.230 nan 0.000 0.454 133 E N -0.203 119.964 120.200 -0.055 0.000 2.276 133 E HA -0.008 4.342 4.350 -0.000 0.000 0.193 133 E C 0.223 176.799 176.600 -0.041 0.000 0.983 133 E CA 0.423 56.805 56.400 -0.030 0.000 0.861 133 E CB 0.440 30.122 29.700 -0.031 0.000 0.817 133 E HN 0.271 nan 8.360 nan 0.000 0.485 134 E N 1.779 121.944 120.200 -0.058 0.000 3.406 134 E HA 0.151 4.500 4.350 -0.000 0.000 0.210 134 E C -2.483 174.071 176.600 -0.076 0.000 1.167 134 E CA -1.612 54.751 56.400 -0.062 0.000 1.132 134 E CB 0.839 30.509 29.700 -0.051 0.000 1.309 134 E HN 0.145 nan 8.360 nan 0.000 0.424 135 P HA 0.177 nan 4.420 nan 0.000 0.269 135 P C -2.430 174.807 177.300 -0.106 0.000 1.252 135 P CA -1.350 61.682 63.100 -0.114 0.000 0.780 135 P CB 0.035 31.621 31.700 -0.191 0.000 0.829 136 P HA 0.067 nan 4.420 nan 0.000 0.257 136 P C 0.311 177.571 177.300 -0.066 0.000 1.359 136 P CA 0.333 63.409 63.100 -0.040 0.000 1.239 136 P CB -0.518 31.187 31.700 0.008 0.000 1.549 137 A N 4.441 127.204 122.820 -0.094 0.000 2.219 137 A HA -0.231 4.089 4.320 -0.000 0.000 0.315 137 A C 1.090 178.602 177.584 -0.119 0.000 0.856 137 A CA 0.989 52.959 52.037 -0.111 0.000 1.357 137 A CB -0.866 18.100 19.000 -0.058 0.000 0.666 137 A HN 0.729 nan 8.150 nan 0.000 0.278 138 E N 0.169 120.244 120.200 -0.208 0.000 2.637 138 E HA -0.199 4.151 4.350 -0.000 0.000 0.265 138 E C 0.223 176.656 176.600 -0.279 0.000 1.073 138 E CA 1.088 57.358 56.400 -0.216 0.000 0.778 138 E CB -2.221 27.460 29.700 -0.032 0.000 1.362 138 E HN 0.875 nan 8.360 nan 0.000 0.413 139 T N -0.621 113.694 114.554 -0.399 0.000 2.936 139 T HA 0.608 4.958 4.350 -0.000 0.000 0.282 139 T C -0.427 173.918 174.700 -0.591 0.000 1.003 139 T CA -0.321 61.633 62.100 -0.244 0.000 1.005 139 T CB 0.875 69.757 68.868 0.022 0.000 1.097 139 T HN 0.214 nan 8.240 nan 0.000 0.532 140 W N 0.424 121.741 121.300 0.028 0.000 3.138 140 W HA 0.669 5.329 4.660 -0.000 0.000 0.331 140 W C -1.407 175.013 176.519 -0.166 0.000 1.166 140 W CA -0.784 56.516 57.345 -0.076 0.000 1.212 140 W CB 1.091 30.382 29.460 -0.281 0.000 1.399 140 W HN 0.435 nan 8.180 nan 0.000 0.514 141 F N 1.628 121.470 119.950 -0.179 0.000 2.598 141 F HA 0.748 5.275 4.527 -0.000 0.000 0.327 141 F C -0.704 174.812 175.800 -0.473 0.000 1.057 141 F CA -1.543 56.356 58.000 -0.167 0.000 0.957 141 F CB 1.397 40.375 39.000 -0.037 0.000 1.278 141 F HN -0.040 nan 8.300 nan 0.000 0.484 142 F N 3.061 123.251 119.950 0.401 0.000 2.730 142 F HA 0.403 4.930 4.527 -0.000 0.000 0.335 142 F C -1.285 174.767 175.800 0.421 0.000 1.212 142 F CA -0.847 57.373 58.000 0.367 0.000 1.016 142 F CB 1.125 40.293 39.000 0.280 0.000 1.290 142 F HN -0.046 nan 8.300 nan 0.000 0.495 143 L N 2.971 124.498 121.223 0.508 0.000 2.322 143 L HA 0.857 5.197 4.340 -0.000 0.000 0.279 143 L C -0.054 177.035 176.870 0.366 0.000 1.036 143 L CA -0.779 54.286 54.840 0.375 0.000 0.807 143 L CB 1.401 43.610 42.059 0.251 0.000 1.226 143 L HN 0.692 nan 8.230 nan 0.000 0.433 144 A N 2.176 125.177 122.820 0.303 0.000 2.353 144 A HA 0.805 5.125 4.320 -0.000 0.000 0.299 144 A C -0.521 177.170 177.584 0.178 0.000 1.089 144 A CA -0.337 51.866 52.037 0.276 0.000 0.736 144 A CB 1.282 20.503 19.000 0.368 0.000 1.195 144 A HN 0.675 nan 8.150 nan 0.000 0.447 145 T N 1.642 116.294 114.554 0.163 0.000 3.032 145 T HA 0.303 4.653 4.350 -0.000 0.000 0.312 145 T C 1.154 175.925 174.700 0.119 0.000 1.078 145 T CA -0.643 61.528 62.100 0.119 0.000 1.028 145 T CB 1.615 70.542 68.868 0.099 0.000 1.091 145 T HN 0.773 nan 8.240 nan 0.000 0.457 146 R N 1.734 122.292 120.500 0.097 0.000 2.148 146 R HA 0.090 4.430 4.340 -0.000 0.000 0.227 146 R C 0.637 176.990 176.300 0.088 0.000 1.103 146 R CA 0.895 57.052 56.100 0.094 0.000 0.983 146 R CB 0.394 30.736 30.300 0.070 0.000 0.874 146 R HN 0.567 nan 8.270 nan 0.000 0.451 147 E N 1.436 121.679 120.200 0.071 0.000 2.373 147 E HA 0.193 4.543 4.350 -0.000 0.000 0.251 147 E C -2.112 174.518 176.600 0.051 0.000 0.923 147 E CA -2.370 54.063 56.400 0.054 0.000 0.798 147 E CB 1.821 31.542 29.700 0.034 0.000 1.303 147 E HN -0.042 nan 8.360 nan 0.000 0.412 148 P HA -0.075 nan 4.420 nan 0.000 0.241 148 P C 0.762 178.078 177.300 0.026 0.000 1.191 148 P CA 0.388 63.517 63.100 0.048 0.000 0.771 148 P CB 0.566 32.298 31.700 0.055 0.000 0.929 149 E N 1.491 121.701 120.200 0.016 0.000 2.051 149 E HA -0.085 4.265 4.350 -0.000 0.000 0.189 149 E C 1.387 177.992 176.600 0.009 0.000 0.979 149 E CA 0.587 56.990 56.400 0.006 0.000 0.803 149 E CB -0.099 29.601 29.700 -0.001 0.000 0.761 149 E HN 0.203 nan 8.360 nan 0.000 0.451 150 R N 0.536 121.044 120.500 0.013 0.000 2.514 150 R HA 0.028 4.368 4.340 -0.000 0.000 0.216 150 R C -0.239 176.071 176.300 0.016 0.000 1.295 150 R CA -0.068 56.040 56.100 0.013 0.000 1.246 150 R CB -0.325 29.983 30.300 0.013 0.000 1.057 150 R HN -0.044 nan 8.270 nan 0.000 0.490 151 L N 0.807 122.040 121.223 0.017 0.000 2.376 151 L HA 0.273 4.613 4.340 -0.000 0.000 0.275 151 L C -0.350 176.528 176.870 0.013 0.000 0.987 151 L CA -0.682 54.169 54.840 0.020 0.000 0.828 151 L CB 1.504 43.581 42.059 0.030 0.000 1.249 151 L HN 0.045 nan 8.230 nan 0.000 0.409 152 L N 4.902 126.131 121.223 0.009 0.000 2.862 152 L HA -0.229 4.111 4.340 -0.000 0.000 0.297 152 L C 1.716 178.588 176.870 0.002 0.000 1.190 152 L CA 0.666 55.509 54.840 0.004 0.000 0.902 152 L CB 0.118 42.178 42.059 0.002 0.000 1.236 152 L HN 0.955 nan 8.230 nan 0.000 0.485 153 A N 3.045 125.865 122.820 -0.000 0.000 2.024 153 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 153 A C 2.263 179.844 177.584 -0.005 0.000 1.164 153 A CA 2.188 54.223 52.037 -0.002 0.000 0.643 153 A CB -0.445 18.553 19.000 -0.003 0.000 0.806 153 A HN 0.887 nan 8.150 nan 0.000 0.451 154 T N -1.299 113.252 114.554 -0.006 0.000 2.942 154 T HA -0.033 4.317 4.350 -0.000 0.000 0.265 154 T C 1.774 176.466 174.700 -0.013 0.000 1.062 154 T CA 1.310 63.405 62.100 -0.009 0.000 1.139 154 T CB -0.300 68.563 68.868 -0.009 0.000 0.883 154 T HN 0.275 nan 8.240 nan 0.000 0.468 155 L N 2.124 123.340 121.223 -0.011 0.000 2.049 155 L HA 0.142 4.482 4.340 -0.000 0.000 0.203 155 L C 2.651 179.513 176.870 -0.014 0.000 1.074 155 L CA 2.123 56.954 54.840 -0.015 0.000 0.749 155 L CB -1.008 41.047 42.059 -0.006 0.000 0.907 155 L HN 0.448 nan 8.230 nan 0.000 0.439 156 R N -0.646 119.852 120.500 -0.003 0.000 2.377 156 R HA -0.063 4.277 4.340 -0.000 0.000 0.207 156 R C 1.632 177.925 176.300 -0.013 0.000 1.075 156 R CA 1.181 57.282 56.100 0.001 0.000 1.035 156 R CB -0.329 29.977 30.300 0.009 0.000 0.857 156 R HN 0.277 nan 8.270 nan 0.000 0.475 157 S N 1.014 116.703 115.700 -0.018 0.000 2.336 157 S HA 0.047 4.516 4.470 -0.000 0.000 0.216 157 S C 1.608 176.185 174.600 -0.037 0.000 1.032 157 S CA 0.529 58.715 58.200 -0.022 0.000 0.973 157 S CB -0.057 63.134 63.200 -0.016 0.000 0.888 157 S HN 0.322 nan 8.310 nan 0.000 0.455 158 R N 0.380 120.854 120.500 -0.044 0.000 2.377 158 R HA 0.073 4.413 4.340 -0.000 0.000 0.207 158 R C 0.168 176.396 176.300 -0.119 0.000 1.075 158 R CA 0.193 56.253 56.100 -0.067 0.000 1.035 158 R CB -1.187 29.069 30.300 -0.074 0.000 0.857 158 R HN 0.370 nan 8.270 nan 0.000 0.475 159 C N 0.068 119.311 119.300 -0.094 0.000 2.470 159 C HA 0.455 4.915 4.460 -0.000 0.000 0.341 159 C C 0.735 175.657 174.990 -0.115 0.000 1.190 159 C CA -1.095 57.864 59.018 -0.098 0.000 1.904 159 C CB 2.171 29.896 27.740 -0.024 0.000 2.354 159 C HN 0.283 nan 8.230 nan 0.000 0.509 160 R N 1.574 121.996 120.500 -0.130 0.000 2.204 160 R HA 0.491 4.831 4.340 -0.000 0.000 0.341 160 R C -1.441 174.880 176.300 0.036 0.000 1.035 160 R CA -0.506 55.514 56.100 -0.133 0.000 0.887 160 R CB 0.118 30.265 30.300 -0.255 0.000 1.114 160 R HN 0.620 nan 8.270 nan 0.000 0.473 161 L N 5.001 126.253 121.223 0.048 0.000 2.369 161 L HA 0.188 4.528 4.340 -0.000 0.000 0.279 161 L C 0.062 177.033 176.870 0.170 0.000 1.108 161 L CA 0.154 55.059 54.840 0.109 0.000 0.852 161 L CB 0.293 42.390 42.059 0.064 0.000 1.169 161 L HN 0.516 nan 8.230 nan 0.000 0.452 162 H N 2.737 121.885 119.070 0.130 0.000 2.504 162 H HA 0.315 4.870 4.556 -0.000 0.000 0.322 162 H C -1.305 174.146 175.328 0.205 0.000 1.055 162 H CA -0.552 55.584 56.048 0.148 0.000 1.231 162 H CB 0.725 30.570 29.762 0.139 0.000 1.417 162 H HN 0.486 nan 8.280 nan 0.000 0.472 163 Y N 5.938 126.101 120.300 -0.229 0.000 2.404 163 Y HA 0.218 4.768 4.550 -0.000 0.000 0.344 163 Y C -0.835 174.992 175.900 -0.122 0.000 0.970 163 Y CA -1.320 56.712 58.100 -0.114 0.000 1.180 163 Y CB 0.472 38.874 38.460 -0.096 0.000 1.138 163 Y HN 0.661 nan 8.280 nan 0.000 0.510 164 L N 7.139 128.168 121.223 -0.323 0.000 2.437 164 L HA 0.443 4.783 4.340 -0.000 0.000 0.243 164 L C 0.551 177.025 176.870 -0.660 0.000 1.346 164 L CA -0.154 54.511 54.840 -0.293 0.000 1.233 164 L CB -1.482 40.546 42.059 -0.051 0.000 1.436 164 L HN 0.773 nan 8.230 nan 0.000 0.416 165 A N 4.973 127.296 122.820 -0.829 0.000 2.632 165 A HA 0.180 4.500 4.320 -0.000 0.000 0.229 165 A C -2.005 175.316 177.584 -0.438 0.000 1.047 165 A CA -0.440 51.156 52.037 -0.736 0.000 0.754 165 A CB -0.836 18.006 19.000 -0.263 0.000 0.969 165 A HN 0.597 nan 8.150 nan 0.000 0.509 166 P HA 0.286 nan 4.420 nan 0.000 0.276 166 P C -2.645 174.480 177.300 -0.291 0.000 1.253 166 P CA -1.168 61.754 63.100 -0.296 0.000 0.766 166 P CB 0.051 31.644 31.700 -0.178 0.000 0.845 167 P HA 0.163 nan 4.420 nan 0.000 0.264 167 P C -2.199 174.928 177.300 -0.289 0.000 1.193 167 P CA -0.655 62.240 63.100 -0.342 0.000 0.763 167 P CB -1.007 30.374 31.700 -0.530 0.000 0.810 168 P HA -0.138 nan 4.420 nan 0.000 0.265 168 P C 1.066 178.158 177.300 -0.347 0.000 1.167 168 P CA 0.406 63.270 63.100 -0.393 0.000 0.760 168 P CB 0.446 31.724 31.700 -0.704 0.000 0.783 169 E N 2.659 122.712 120.200 -0.246 0.000 2.150 169 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 169 E C 1.109 177.651 176.600 -0.096 0.000 0.985 169 E CA 1.012 57.327 56.400 -0.143 0.000 0.814 169 E CB -0.469 29.174 29.700 -0.094 0.000 0.752 169 E HN 0.538 nan 8.360 nan 0.000 0.466 170 Q N 0.086 119.795 119.800 -0.151 0.000 2.226 170 Q HA -0.142 4.198 4.340 -0.000 0.000 0.204 170 Q C 1.825 177.963 176.000 0.229 0.000 0.975 170 Q CA 1.554 57.361 55.803 0.008 0.000 0.866 170 Q CB -0.219 28.529 28.738 0.016 0.000 0.915 170 Q HN 0.611 nan 8.270 nan 0.000 0.440 171 Y N -0.346 119.960 120.300 0.010 0.000 2.301 171 Y HA 0.061 4.611 4.550 -0.000 0.000 0.295 171 Y C 2.644 178.590 175.900 0.077 0.000 1.119 171 Y CA -0.181 57.944 58.100 0.041 0.000 1.162 171 Y CB -0.127 38.349 38.460 0.027 0.000 1.046 171 Y HN 0.094 nan 8.280 nan 0.000 0.538 172 A N 0.671 123.586 122.820 0.158 0.000 1.903 172 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 172 A C 2.291 179.996 177.584 0.201 0.000 1.191 172 A CA 2.380 54.485 52.037 0.114 0.000 0.638 172 A CB -1.284 17.687 19.000 -0.049 0.000 0.823 172 A HN 0.258 nan 8.150 nan 0.000 0.451 173 V N -0.485 119.496 119.914 0.112 0.000 2.295 173 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 173 V C 2.699 178.831 176.094 0.063 0.000 1.049 173 V CA 2.436 64.775 62.300 0.066 0.000 1.024 173 V CB -1.486 30.356 31.823 0.031 0.000 0.648 173 V HN 0.627 nan 8.190 nan 0.000 0.447 174 T N 0.301 114.924 114.554 0.115 0.000 2.570 174 T HA -0.300 4.050 4.350 -0.000 0.000 0.266 174 T C 1.564 176.322 174.700 0.097 0.000 1.071 174 T CA 2.239 64.396 62.100 0.096 0.000 1.172 174 T CB -0.548 68.401 68.868 0.135 0.000 0.864 174 T HN 0.804 nan 8.240 nan 0.000 0.421 175 W N 2.088 123.410 121.300 0.037 0.000 2.325 175 W HA -0.147 4.513 4.660 -0.000 0.000 0.299 175 W C 1.612 178.136 176.519 0.010 0.000 1.215 175 W CA 0.909 58.280 57.345 0.044 0.000 1.244 175 W CB -0.889 28.640 29.460 0.115 0.000 1.140 175 W HN 0.285 nan 8.180 nan 0.000 0.523 176 L N 2.164 123.151 121.223 -0.392 0.000 2.046 176 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 176 L C 2.931 179.526 176.870 -0.459 0.000 1.077 176 L CA 2.058 56.578 54.840 -0.534 0.000 0.747 176 L CB -1.135 40.822 42.059 -0.171 0.000 0.896 176 L HN 0.025 nan 8.230 nan 0.000 0.432 177 S N -0.383 115.143 115.700 -0.290 0.000 2.571 177 S HA -0.136 4.334 4.470 -0.000 0.000 0.245 177 S C 1.698 176.137 174.600 -0.269 0.000 0.976 177 S CA 0.696 58.743 58.200 -0.255 0.000 0.954 177 S CB -0.367 62.740 63.200 -0.154 0.000 0.756 177 S HN 0.468 nan 8.310 nan 0.000 0.535 178 R N -0.016 120.273 120.500 -0.351 0.000 2.279 178 R HA 0.269 4.608 4.340 -0.000 0.000 0.195 178 R C 1.617 177.690 176.300 -0.378 0.000 0.905 178 R CA 0.169 56.080 56.100 -0.314 0.000 1.044 178 R CB 0.017 30.156 30.300 -0.268 0.000 1.056 178 R HN 0.349 nan 8.270 nan 0.000 0.535 179 E N 0.979 120.861 120.200 -0.530 0.000 2.122 179 E HA 0.004 4.354 4.350 -0.000 0.000 0.190 179 E C 0.781 177.182 176.600 -0.332 0.000 0.977 179 E CA 0.879 57.011 56.400 -0.447 0.000 0.820 179 E CB 0.630 30.004 29.700 -0.543 0.000 0.770 179 E HN 0.116 nan 8.360 nan 0.000 0.462 180 V N -1.254 118.420 119.914 -0.399 0.000 2.969 180 V HA 0.485 4.605 4.120 -0.000 0.000 0.304 180 V C -0.099 175.730 176.094 -0.441 0.000 1.192 180 V CA -0.852 61.202 62.300 -0.411 0.000 0.962 180 V CB 1.521 33.015 31.823 -0.549 0.000 1.045 180 V HN 0.083 nan 8.190 nan 0.000 0.428 184 Q N 0.511 120.274 119.800 -0.062 0.000 2.170 184 Q HA -0.156 4.184 4.340 -0.000 0.000 0.203 184 Q C 0.636 176.625 176.000 -0.018 0.000 0.976 184 Q CA 2.324 58.097 55.803 -0.049 0.000 0.858 184 Q CB -0.284 28.433 28.738 -0.034 0.000 0.907 184 Q HN 0.772 nan 8.270 nan 0.000 0.433 185 D N 0.491 120.892 120.400 0.002 0.000 2.117 185 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 185 D C 1.724 178.066 176.300 0.070 0.000 0.987 185 D CA 1.472 55.492 54.000 0.032 0.000 0.829 185 D CB -0.373 40.450 40.800 0.038 0.000 0.961 185 D HN 0.410 nan 8.370 nan 0.000 0.460 186 A N 0.616 123.477 122.820 0.070 0.000 1.877 186 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 186 A C 2.300 179.852 177.584 -0.053 0.000 1.186 186 A CA 1.029 53.127 52.037 0.101 0.000 0.620 186 A CB -0.890 18.096 19.000 -0.025 0.000 0.822 186 A HN 0.197 nan 8.150 nan 0.000 0.443 187 L N -1.062 120.124 121.223 -0.062 0.000 1.989 187 L HA -0.200 4.140 4.340 -0.000 0.000 0.211 187 L C 2.556 179.441 176.870 0.026 0.000 1.071 187 L CA 1.417 56.243 54.840 -0.023 0.000 0.749 187 L CB -0.669 41.340 42.059 -0.082 0.000 0.890 187 L HN 0.479 nan 8.230 nan 0.000 0.431 188 L N 0.125 121.364 121.223 0.026 0.000 2.129 188 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 188 L C 2.474 179.385 176.870 0.068 0.000 1.087 188 L CA 1.950 56.812 54.840 0.037 0.000 0.757 188 L CB -0.678 41.397 42.059 0.027 0.000 0.896 188 L HN 0.179 nan 8.230 nan 0.000 0.434 189 A N -0.355 122.536 122.820 0.119 0.000 1.832 189 A HA 0.010 4.330 4.320 -0.000 0.000 0.214 189 A C 2.455 180.160 177.584 0.202 0.000 1.204 189 A CA 1.556 53.703 52.037 0.183 0.000 0.606 189 A CB -1.391 17.811 19.000 0.337 0.000 0.849 189 A HN 0.531 nan 8.150 nan 0.000 0.445 190 A N -0.772 122.191 122.820 0.239 0.000 2.093 190 A HA -0.108 4.212 4.320 -0.000 0.000 0.222 190 A C 2.098 179.756 177.584 0.124 0.000 1.162 190 A CA 1.921 54.067 52.037 0.181 0.000 0.655 190 A CB -0.623 18.298 19.000 -0.132 0.000 0.805 190 A HN 0.717 nan 8.150 nan 0.000 0.461 191 L N -0.455 120.826 121.223 0.097 0.000 2.022 191 L HA -0.025 4.315 4.340 -0.000 0.000 0.204 191 L C 2.419 179.323 176.870 0.057 0.000 1.076 191 L CA 1.879 56.758 54.840 0.063 0.000 0.749 191 L CB -0.574 41.506 42.059 0.036 0.000 0.903 191 L HN 0.324 nan 8.230 nan 0.000 0.439 192 R N -0.305 120.229 120.500 0.055 0.000 2.159 192 R HA -0.066 4.274 4.340 -0.000 0.000 0.237 192 R C 1.645 177.993 176.300 0.079 0.000 1.131 192 R CA 1.050 57.180 56.100 0.050 0.000 0.982 192 R CB -0.588 29.736 30.300 0.040 0.000 0.868 192 R HN 0.381 nan 8.270 nan 0.000 0.453 193 L N 0.609 121.896 121.223 0.107 0.000 2.718 193 L HA 0.068 4.408 4.340 -0.000 0.000 0.242 193 L C 0.304 177.284 176.870 0.183 0.000 1.203 193 L CA 0.312 55.243 54.840 0.151 0.000 1.011 193 L CB 0.285 42.441 42.059 0.161 0.000 1.250 193 L HN 0.068 nan 8.230 nan 0.000 0.437 194 S N -0.837 114.942 115.700 0.131 0.000 2.927 194 S HA 0.264 4.733 4.470 -0.000 0.000 0.246 194 S C 0.858 175.498 174.600 0.067 0.000 0.907 194 S CA 0.199 58.465 58.200 0.109 0.000 1.326 194 S CB 1.069 64.329 63.200 0.099 0.000 1.216 194 S HN 0.351 nan 8.310 nan 0.000 0.652 195 A N 0.477 123.334 122.820 0.063 0.000 2.952 195 A HA 0.099 4.419 4.320 -0.000 0.000 0.252 195 A C 1.650 179.231 177.584 -0.004 0.000 1.323 195 A CA 1.492 53.550 52.037 0.036 0.000 0.957 195 A CB -2.046 16.978 19.000 0.040 0.000 1.130 195 A HN 1.944 nan 8.150 nan 0.000 0.799 196 G N -2.121 106.668 108.800 -0.018 0.000 2.213 196 G HA2 0.093 4.053 3.960 -0.000 0.000 0.226 196 G HA3 0.093 4.053 3.960 -0.000 0.000 0.226 196 G C 0.667 175.487 174.900 -0.134 0.000 0.992 196 G CA 1.172 46.227 45.100 -0.074 0.000 0.632 196 G HN 2.323 nan 8.290 nan 0.000 0.511 197 S N 1.924 117.566 115.700 -0.098 0.000 2.457 197 S HA 0.460 4.930 4.470 -0.000 0.000 0.294 197 S C -0.149 174.390 174.600 -0.102 0.000 1.201 197 S CA -0.205 57.913 58.200 -0.136 0.000 1.112 197 S CB 1.018 64.192 63.200 -0.045 0.000 1.018 197 S HN 0.137 nan 8.310 nan 0.000 0.511 198 P HA -0.053 nan 4.420 nan 0.000 0.216 198 P C 1.620 178.986 177.300 0.110 0.000 1.150 198 P CA 1.278 64.359 63.100 -0.033 0.000 0.843 198 P CB -0.201 31.384 31.700 -0.192 0.000 0.787 199 G N 0.519 109.336 108.800 0.027 0.000 2.639 199 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.216 199 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.216 199 G C 1.708 176.702 174.900 0.158 0.000 1.267 199 G CA 1.431 46.601 45.100 0.116 0.000 0.801 199 G HN 0.314 nan 8.290 nan 0.000 0.592 200 A N 1.164 124.059 122.820 0.125 0.000 1.903 200 A HA 0.045 4.365 4.320 -0.000 0.000 0.219 200 A C 2.886 180.555 177.584 0.143 0.000 1.191 200 A CA 3.113 55.228 52.037 0.130 0.000 0.638 200 A CB -1.153 17.911 19.000 0.107 0.000 0.823 200 A HN 1.206 nan 8.150 nan 0.000 0.451 201 A N 0.152 123.051 122.820 0.132 0.000 1.927 201 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 201 A C 2.201 179.910 177.584 0.207 0.000 1.185 201 A CA 1.969 54.091 52.037 0.141 0.000 0.639 201 A CB -0.744 18.336 19.000 0.132 0.000 0.820 201 A HN 1.022 nan 8.150 nan 0.000 0.451 202 L N -0.954 120.413 121.223 0.240 0.000 2.017 202 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 202 L C 2.477 179.507 176.870 0.266 0.000 1.073 202 L CA 2.625 57.631 54.840 0.277 0.000 0.745 202 L CB -1.375 40.834 42.059 0.250 0.000 0.894 202 L HN 0.359 nan 8.230 nan 0.000 0.432 203 A N 0.641 123.585 122.820 0.207 0.000 1.940 203 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 203 A C 2.107 179.791 177.584 0.166 0.000 1.176 203 A CA 1.728 53.872 52.037 0.178 0.000 0.631 203 A CB -0.794 18.299 19.000 0.156 0.000 0.814 203 A HN 0.504 nan 8.150 nan 0.000 0.446 204 L N -1.865 119.436 121.223 0.129 0.000 2.351 204 L HA -0.137 4.203 4.340 -0.000 0.000 0.220 204 L C 1.858 178.705 176.870 -0.039 0.000 1.127 204 L CA 1.508 56.383 54.840 0.058 0.000 0.786 204 L CB -1.091 40.967 42.059 -0.003 0.000 0.914 204 L HN 0.461 nan 8.230 nan 0.000 0.443 205 F N -0.985 119.036 119.950 0.118 0.000 2.399 205 F HA -0.023 4.504 4.527 -0.000 0.000 0.282 205 F C 2.438 178.277 175.800 0.065 0.000 1.027 205 F CA 0.552 58.587 58.000 0.059 0.000 1.333 205 F CB -0.831 38.123 39.000 -0.077 0.000 1.132 205 F HN 0.119 nan 8.300 nan 0.000 0.590 206 Q N 0.866 120.824 119.800 0.262 0.000 2.315 206 Q HA -0.140 4.200 4.340 -0.000 0.000 0.213 206 Q C 1.495 177.579 176.000 0.141 0.000 0.994 206 Q CA 1.585 57.487 55.803 0.164 0.000 0.906 206 Q CB -1.008 27.814 28.738 0.139 0.000 0.918 206 Q HN 0.405 nan 8.270 nan 0.000 0.427 207 G N 1.422 110.314 108.800 0.154 0.000 2.975 207 G HA2 0.089 4.049 3.960 -0.000 0.000 0.159 207 G HA3 0.089 4.049 3.960 -0.000 0.000 0.159 207 G C 0.084 175.067 174.900 0.137 0.000 1.525 207 G CA 0.320 45.498 45.100 0.131 0.000 1.075 207 G HN 0.461 nan 8.290 nan 0.000 0.574 208 D N -1.266 119.211 120.400 0.129 0.000 2.500 208 D HA 0.026 4.666 4.640 -0.000 0.000 0.217 208 D C 1.019 177.394 176.300 0.125 0.000 1.159 208 D CA -0.285 53.788 54.000 0.123 0.000 0.828 208 D CB -0.238 40.620 40.800 0.096 0.000 1.039 208 D HN 0.190 nan 8.370 nan 0.000 0.512 209 N N 1.103 119.891 118.700 0.146 0.000 2.037 209 N HA -0.201 4.539 4.740 -0.000 0.000 0.196 209 N C 1.422 176.963 175.510 0.051 0.000 1.034 209 N CA 1.145 54.298 53.050 0.171 0.000 0.861 209 N CB -0.526 38.109 38.487 0.248 0.000 1.039 209 N HN 0.430 nan 8.380 nan 0.000 0.427 210 W N 2.064 123.279 121.300 -0.142 0.000 2.364 210 W HA -0.136 4.524 4.660 -0.000 0.000 0.281 210 W C 1.267 177.664 176.519 -0.204 0.000 1.219 210 W CA 1.016 58.189 57.345 -0.286 0.000 1.220 210 W CB 0.182 29.467 29.460 -0.291 0.000 1.127 210 W HN 0.188 nan 8.180 nan 0.000 0.556 211 Q N -0.267 119.568 119.800 0.058 0.000 2.269 211 Q HA 0.001 4.341 4.340 -0.000 0.000 0.201 211 Q C 2.276 178.222 176.000 -0.090 0.000 0.946 211 Q CA 1.398 57.207 55.803 0.009 0.000 0.877 211 Q CB -0.944 27.839 28.738 0.075 0.000 0.963 211 Q HN 0.298 nan 8.270 nan 0.000 0.472 212 A N 1.001 123.771 122.820 -0.083 0.000 2.067 212 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 212 A C 2.090 179.587 177.584 -0.144 0.000 1.156 212 A CA 0.761 52.766 52.037 -0.054 0.000 0.683 212 A CB -0.202 18.817 19.000 0.032 0.000 0.808 212 A HN 0.115 nan 8.150 nan 0.000 0.455 213 R N -0.057 120.155 120.500 -0.480 0.000 2.173 213 R HA -0.001 4.339 4.340 -0.000 0.000 0.208 213 R C 1.785 177.712 176.300 -0.623 0.000 1.035 213 R CA 1.289 56.863 56.100 -0.877 0.000 1.004 213 R CB -0.173 29.009 30.300 -1.864 0.000 0.917 213 R HN 0.669 nan 8.270 nan 0.000 0.462 214 E N -0.287 119.604 120.200 -0.516 0.000 2.208 214 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 214 E C 1.103 177.576 176.600 -0.210 0.000 0.988 214 E CA 1.356 57.552 56.400 -0.340 0.000 0.828 214 E CB 0.182 29.755 29.700 -0.212 0.000 0.763 214 E HN 0.228 nan 8.360 nan 0.000 0.478 215 T N 1.315 115.766 114.554 -0.171 0.000 2.746 215 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 215 T C 1.785 176.423 174.700 -0.103 0.000 1.039 215 T CA 0.805 62.842 62.100 -0.106 0.000 1.142 215 T CB -0.116 68.713 68.868 -0.065 0.000 0.866 215 T HN 0.177 nan 8.240 nan 0.000 0.444 216 L N 0.466 121.619 121.223 -0.116 0.000 2.056 216 L HA -0.079 4.261 4.340 -0.000 0.000 0.207 216 L C 2.363 179.157 176.870 -0.127 0.000 1.078 216 L CA 1.083 55.869 54.840 -0.090 0.000 0.749 216 L CB -0.316 41.722 42.059 -0.035 0.000 0.901 216 L HN 0.366 nan 8.230 nan 0.000 0.433 217 C N -0.685 118.510 119.300 -0.175 0.000 2.449 217 C HA -0.103 4.357 4.460 -0.000 0.000 0.283 217 C C 2.486 177.403 174.990 -0.123 0.000 1.453 217 C CA 0.355 59.274 59.018 -0.165 0.000 1.779 217 C CB -1.046 26.571 27.740 -0.206 0.000 1.779 217 C HN 0.572 nan 8.230 nan 0.000 0.546 218 Q N 0.360 120.094 119.800 -0.110 0.000 2.287 218 Q HA 0.128 4.468 4.340 -0.000 0.000 0.201 218 Q C 2.463 178.424 176.000 -0.065 0.000 0.946 218 Q CA 1.086 56.839 55.803 -0.084 0.000 0.868 218 Q CB -0.214 28.471 28.738 -0.089 0.000 0.967 218 Q HN 0.619 nan 8.270 nan 0.000 0.516 219 A N 0.767 123.543 122.820 -0.072 0.000 2.119 219 A HA -0.040 4.280 4.320 -0.000 0.000 0.216 219 A C 1.804 179.360 177.584 -0.046 0.000 1.152 219 A CA 0.548 52.556 52.037 -0.047 0.000 0.708 219 A CB -0.225 18.741 19.000 -0.055 0.000 0.805 219 A HN 0.342 nan 8.150 nan 0.000 0.460 220 L N -1.110 120.048 121.223 -0.109 0.000 2.249 220 L HA 0.108 4.448 4.340 -0.000 0.000 0.207 220 L C 2.424 179.184 176.870 -0.183 0.000 1.090 220 L CA 1.477 56.188 54.840 -0.216 0.000 0.802 220 L CB -0.645 41.270 42.059 -0.240 0.000 0.947 220 L HN 0.374 nan 8.230 nan 0.000 0.453 221 A N -1.376 121.388 122.820 -0.093 0.000 2.172 221 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 221 A C 1.831 179.431 177.584 0.026 0.000 1.154 221 A CA 0.988 52.991 52.037 -0.056 0.000 0.701 221 A CB -0.538 18.441 19.000 -0.036 0.000 0.789 221 A HN 0.599 nan 8.150 nan 0.000 0.465 222 Y N -0.417 119.820 120.300 -0.105 0.000 2.479 222 Y HA 0.079 4.629 4.550 -0.000 0.000 0.283 222 Y C 2.550 178.419 175.900 -0.052 0.000 1.109 222 Y CA 0.988 59.053 58.100 -0.059 0.000 1.239 222 Y CB 0.174 38.606 38.460 -0.047 0.000 1.108 222 Y HN 0.283 nan 8.280 nan 0.000 0.548 223 S N -0.858 114.808 115.700 -0.056 0.000 2.362 223 S HA -0.126 4.344 4.470 -0.000 0.000 0.221 223 S C 2.127 176.634 174.600 -0.154 0.000 1.032 223 S CA 1.208 59.311 58.200 -0.162 0.000 0.973 223 S CB -0.604 62.350 63.200 -0.410 0.000 0.849 223 S HN 0.219 nan 8.310 nan 0.000 0.465 224 V N 3.752 123.522 119.914 -0.239 0.000 2.231 224 V HA -0.170 3.950 4.120 -0.000 0.000 0.248 224 V C -0.274 175.973 176.094 0.256 0.000 1.054 224 V CA 2.152 64.464 62.300 0.021 0.000 1.015 224 V CB -1.739 30.042 31.823 -0.069 0.000 0.638 224 V HN 0.411 nan 8.190 nan 0.000 0.444 225 P HA -0.117 nan 4.420 nan 0.000 0.215 225 P C 2.011 179.392 177.300 0.135 0.000 1.157 225 P CA 2.275 65.549 63.100 0.291 0.000 0.859 225 P CB -0.233 31.531 31.700 0.107 0.000 0.786 226 S N -0.993 114.697 115.700 -0.016 0.000 2.402 226 S HA 0.061 4.531 4.470 -0.000 0.000 0.229 226 S C 1.975 176.619 174.600 0.073 0.000 1.021 226 S CA 1.513 59.678 58.200 -0.059 0.000 0.974 226 S CB -1.590 61.474 63.200 -0.226 0.000 0.800 226 S HN 0.368 nan 8.310 nan 0.000 0.484 227 G N 1.007 109.934 108.800 0.212 0.000 2.217 227 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.246 227 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.246 227 G C -0.129 175.044 174.900 0.455 0.000 0.990 227 G CA 0.209 45.515 45.100 0.344 0.000 0.627 227 G HN 0.626 nan 8.290 nan 0.000 0.522 228 D N 0.175 120.771 120.400 0.326 0.000 2.402 228 D HA 0.292 4.932 4.640 -0.000 0.000 0.235 228 D C 0.549 177.107 176.300 0.430 0.000 1.226 228 D CA -0.408 53.786 54.000 0.324 0.000 0.918 228 D CB 0.044 40.964 40.800 0.201 0.000 1.043 228 D HN 0.339 nan 8.370 nan 0.000 0.506 229 W N 2.694 124.065 121.300 0.118 0.000 3.278 229 W HA 0.060 4.720 4.660 -0.000 0.000 0.308 229 W C 1.266 177.876 176.519 0.152 0.000 1.253 229 W CA -0.523 56.893 57.345 0.118 0.000 1.759 229 W CB -0.688 28.836 29.460 0.106 0.000 1.093 229 W HN 0.510 nan 8.180 nan 0.000 0.648 230 Y N 1.544 121.992 120.300 0.246 0.000 2.578 230 Y HA -0.066 4.484 4.550 -0.000 0.000 0.297 230 Y C 2.303 178.276 175.900 0.122 0.000 1.176 230 Y CA 0.836 59.028 58.100 0.153 0.000 1.315 230 Y CB -0.359 38.166 38.460 0.108 0.000 1.031 230 Y HN -0.040 nan 8.280 nan 0.000 0.524 231 S N -0.712 115.028 115.700 0.066 0.000 2.395 231 S HA -0.122 4.348 4.470 -0.000 0.000 0.225 231 S C 1.718 176.274 174.600 -0.073 0.000 1.027 231 S CA 0.931 59.118 58.200 -0.022 0.000 0.965 231 S CB -0.929 62.322 63.200 0.085 0.000 0.812 231 S HN 0.463 nan 8.310 nan 0.000 0.482 232 L N 1.157 122.368 121.223 -0.020 0.000 2.642 232 L HA 0.067 4.407 4.340 -0.000 0.000 0.236 232 L C 2.221 179.069 176.870 -0.037 0.000 1.169 232 L CA 0.188 55.015 54.840 -0.022 0.000 0.851 232 L CB -0.749 41.316 42.059 0.010 0.000 0.968 232 L HN 0.307 nan 8.230 nan 0.000 0.453 233 L N 0.139 121.286 121.223 -0.126 0.000 2.201 233 L HA -0.058 4.282 4.340 -0.000 0.000 0.212 233 L C 2.519 179.335 176.870 -0.090 0.000 1.105 233 L CA 1.753 56.510 54.840 -0.139 0.000 0.775 233 L CB -0.469 41.376 42.059 -0.356 0.000 0.913 233 L HN 0.146 nan 8.230 nan 0.000 0.440 234 A N -0.256 122.507 122.820 -0.095 0.000 1.855 234 A HA 0.128 4.448 4.320 -0.000 0.000 0.213 234 A C 2.244 179.826 177.584 -0.003 0.000 1.195 234 A CA 1.057 53.066 52.037 -0.047 0.000 0.610 234 A CB -1.104 17.863 19.000 -0.055 0.000 0.837 234 A HN 0.473 nan 8.150 nan 0.000 0.444 235 A N -1.299 121.514 122.820 -0.011 0.000 2.255 235 A HA 0.416 4.736 4.320 -0.000 0.000 0.206 235 A C 1.571 179.171 177.584 0.027 0.000 1.193 235 A CA 0.760 52.800 52.037 0.006 0.000 0.794 235 A CB -0.398 18.593 19.000 -0.016 0.000 0.794 235 A HN 0.467 nan 8.150 nan 0.000 0.481 236 L N -2.145 119.097 121.223 0.032 0.000 2.775 236 L HA 0.179 4.519 4.340 -0.000 0.000 0.175 236 L C 0.552 177.467 176.870 0.075 0.000 1.110 236 L CA -0.351 54.515 54.840 0.043 0.000 0.862 236 L CB -0.510 41.573 42.059 0.040 0.000 1.381 236 L HN 0.234 nan 8.230 nan 0.000 0.499 237 N N 1.757 120.492 118.700 0.060 0.000 2.347 237 N HA -0.106 4.634 4.740 -0.000 0.000 0.278 237 N C -0.656 174.929 175.510 0.125 0.000 1.367 237 N CA 1.043 54.132 53.050 0.065 0.000 0.898 237 N CB -0.431 38.073 38.487 0.029 0.000 1.203 237 N HN 0.322 nan 8.380 nan 0.000 0.491 238 H N 1.519 120.586 119.070 -0.005 0.000 2.849 238 H HA 0.069 4.625 4.556 -0.000 0.000 0.271 238 H C -0.072 175.249 175.328 -0.012 0.000 1.461 238 H CA -0.354 55.690 56.048 -0.005 0.000 1.146 238 H CB 0.703 30.463 29.762 -0.003 0.000 1.834 238 H HN 0.443 nan 8.280 nan 0.000 0.555 239 E N 0.274 120.641 120.200 0.278 0.000 2.250 239 E HA -0.032 4.318 4.350 -0.000 0.000 0.192 239 E C 0.390 177.117 176.600 0.213 0.000 0.986 239 E CA 0.564 57.075 56.400 0.184 0.000 0.849 239 E CB 0.462 30.213 29.700 0.085 0.000 0.797 239 E HN 0.374 nan 8.360 nan 0.000 0.482 240 Q N 0.231 120.226 119.800 0.325 0.000 2.239 240 Q HA 0.197 4.537 4.340 -0.000 0.000 0.219 240 Q C 1.173 177.089 176.000 -0.140 0.000 0.901 240 Q CA 0.290 56.066 55.803 -0.044 0.000 0.949 240 Q CB 0.248 28.842 28.738 -0.240 0.000 1.038 240 Q HN 0.245 nan 8.270 nan 0.000 0.458 241 A N 2.704 125.504 122.820 -0.032 0.000 1.848 241 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 241 A C -0.363 177.140 177.584 -0.135 0.000 1.220 241 A CA 1.641 53.643 52.037 -0.059 0.000 0.645 241 A CB -1.739 17.261 19.000 0.001 0.000 0.842 241 A HN 0.334 nan 8.150 nan 0.000 0.451 242 P HA -0.350 nan 4.420 nan 0.000 0.216 242 P C 1.621 178.793 177.300 -0.215 0.000 1.151 242 P CA 2.958 65.985 63.100 -0.123 0.000 0.953 242 P CB -0.470 31.171 31.700 -0.098 0.000 0.789 243 A N -0.157 122.477 122.820 -0.310 0.000 1.948 243 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 243 A C 2.467 179.463 177.584 -0.980 0.000 1.177 243 A CA 2.138 53.864 52.037 -0.519 0.000 0.636 243 A CB -1.163 17.532 19.000 -0.508 0.000 0.815 243 A HN 0.168 nan 8.150 nan 0.000 0.449 244 R N -1.120 118.851 120.500 -0.880 0.000 2.073 244 R HA -0.023 4.317 4.340 -0.000 0.000 0.229 244 R C 1.954 178.084 176.300 -0.283 0.000 1.120 244 R CA 1.073 56.698 56.100 -0.792 0.000 0.967 244 R CB -0.436 29.639 30.300 -0.375 0.000 0.862 244 R HN 0.354 nan 8.270 nan 0.000 0.436 245 L N 0.435 121.557 121.223 -0.168 0.000 2.012 245 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 245 L C 2.401 179.269 176.870 -0.004 0.000 1.073 245 L CA 1.962 56.783 54.840 -0.033 0.000 0.748 245 L CB -1.486 40.570 42.059 -0.005 0.000 0.891 245 L HN 0.264 nan 8.230 nan 0.000 0.431 246 H N -0.909 118.059 119.070 -0.171 0.000 2.321 246 H HA -0.263 4.293 4.556 -0.000 0.000 0.295 246 H C 2.028 177.359 175.328 0.006 0.000 1.102 246 H CA 2.264 58.241 56.048 -0.118 0.000 1.266 246 H CB -0.227 29.417 29.762 -0.196 0.000 1.363 246 H HN 0.250 nan 8.280 nan 0.000 0.492 247 W N 0.181 121.370 121.300 -0.185 0.000 2.318 247 W HA -0.181 4.479 4.660 -0.000 0.000 0.313 247 W C 2.526 178.920 176.519 -0.209 0.000 1.221 247 W CA 1.111 58.295 57.345 -0.268 0.000 1.266 247 W CB -1.504 27.828 29.460 -0.213 0.000 1.150 247 W HN 0.327 nan 8.180 nan 0.000 0.496 248 L N 1.093 122.384 121.223 0.115 0.000 2.127 248 L HA -0.142 4.198 4.340 -0.000 0.000 0.211 248 L C 2.358 179.252 176.870 0.040 0.000 1.089 248 L CA 2.438 57.313 54.840 0.060 0.000 0.757 248 L CB -1.133 40.970 42.059 0.073 0.000 0.899 248 L HN -0.090 nan 8.230 nan 0.000 0.434 249 A N -1.061 121.769 122.820 0.018 0.000 1.855 249 A HA -0.206 4.114 4.320 -0.000 0.000 0.215 249 A C 2.383 179.960 177.584 -0.011 0.000 1.191 249 A CA 2.374 54.426 52.037 0.025 0.000 0.613 249 A CB -1.410 17.627 19.000 0.062 0.000 0.829 249 A HN 0.603 nan 8.150 nan 0.000 0.442 250 T N -0.600 113.897 114.554 -0.096 0.000 2.653 250 T HA -0.228 4.122 4.350 -0.000 0.000 0.268 250 T C 1.842 176.526 174.700 -0.027 0.000 1.035 250 T CA 1.756 63.810 62.100 -0.077 0.000 1.154 250 T CB -0.891 67.902 68.868 -0.125 0.000 0.862 250 T HN 0.295 nan 8.240 nan 0.000 0.441 251 L N 0.092 121.299 121.223 -0.028 0.000 1.971 251 L HA 0.012 4.352 4.340 -0.000 0.000 0.215 251 L C 1.849 178.731 176.870 0.021 0.000 1.072 251 L CA 0.573 55.403 54.840 -0.017 0.000 0.758 251 L CB -1.031 41.009 42.059 -0.033 0.000 0.889 251 L HN 0.252 nan 8.230 nan 0.000 0.433 255 A N 1.782 124.637 122.820 0.059 0.000 1.851 255 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 255 A C 2.238 179.910 177.584 0.146 0.000 1.195 255 A CA 1.526 53.608 52.037 0.076 0.000 0.622 255 A CB -0.943 18.115 19.000 0.097 0.000 0.831 255 A HN 0.238 nan 8.150 nan 0.000 0.444 256 L N -0.767 120.564 121.223 0.179 0.000 2.127 256 L HA -0.223 4.117 4.340 -0.000 0.000 0.211 256 L C 2.486 179.524 176.870 0.279 0.000 1.089 256 L CA 1.754 56.740 54.840 0.244 0.000 0.757 256 L CB -0.217 41.941 42.059 0.164 0.000 0.899 256 L HN 0.400 nan 8.230 nan 0.000 0.434 257 K N -0.777 119.725 120.400 0.170 0.000 2.097 257 K HA -0.200 4.120 4.320 -0.000 0.000 0.205 257 K C 2.147 178.836 176.600 0.149 0.000 1.050 257 K CA 1.110 57.484 56.287 0.145 0.000 0.938 257 K CB -0.114 32.429 32.500 0.072 0.000 0.718 257 K HN 0.196 nan 8.250 nan 0.000 0.442 258 R N 0.135 120.692 120.500 0.095 0.000 2.235 258 R HA -0.089 4.251 4.340 -0.000 0.000 0.213 258 R C 1.833 178.133 176.300 -0.001 0.000 1.059 258 R CA 0.895 57.011 56.100 0.025 0.000 0.997 258 R CB 0.015 30.295 30.300 -0.034 0.000 0.884 258 R HN 0.281 nan 8.270 nan 0.000 0.462 259 H N -1.067 118.021 119.070 0.030 0.000 2.502 259 H HA -0.006 4.550 4.556 -0.000 0.000 0.283 259 H C 0.654 175.872 175.328 -0.183 0.000 1.015 259 H CA 1.004 57.007 56.048 -0.075 0.000 1.298 259 H CB 0.392 30.091 29.762 -0.106 0.000 1.411 259 H HN 0.352 nan 8.280 nan 0.000 0.556 260 H N -0.668 118.475 119.070 0.122 0.000 2.507 260 H HA 0.136 4.692 4.556 -0.000 0.000 0.294 260 H C 0.811 176.162 175.328 0.039 0.000 1.064 260 H CA 0.443 56.532 56.048 0.069 0.000 1.138 260 H CB 0.443 30.236 29.762 0.052 0.000 1.515 260 H HN 0.387 nan 8.280 nan 0.000 0.547 261 G N 1.746 110.605 108.800 0.099 0.000 2.366 261 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.299 261 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.299 261 G C 0.395 175.333 174.900 0.063 0.000 1.020 261 G CA 0.355 45.489 45.100 0.058 0.000 1.026 261 G HN 0.627 nan 8.290 nan 0.000 0.512 262 A N -0.623 122.241 122.820 0.073 0.000 2.322 262 A HA 0.878 5.198 4.320 -0.000 0.000 0.269 262 A C 1.372 178.974 177.584 0.030 0.000 1.094 262 A CA 0.725 52.793 52.037 0.052 0.000 0.807 262 A CB 1.054 20.088 19.000 0.056 0.000 1.047 262 A HN 1.736 nan 8.150 nan 0.000 0.487 263 A N 0.582 123.414 122.820 0.020 0.000 2.044 263 A HA 0.179 4.499 4.320 -0.000 0.000 0.213 263 A C 0.862 178.450 177.584 0.008 0.000 1.169 263 A CA 0.498 52.542 52.037 0.011 0.000 0.724 263 A CB 0.088 19.093 19.000 0.008 0.000 0.840 263 A HN 0.691 nan 8.150 nan 0.000 0.463 264 Q N 0.755 120.561 119.800 0.009 0.000 2.368 264 Q HA 0.460 4.800 4.340 -0.000 0.000 0.256 264 Q C -1.388 174.617 176.000 0.009 0.000 0.980 264 Q CA -0.019 55.788 55.803 0.006 0.000 0.887 264 Q CB 1.658 30.398 28.738 0.003 0.000 1.221 264 Q HN 0.142 nan 8.270 nan 0.000 0.458 265 V N 2.653 122.570 119.914 0.007 0.000 2.435 265 V HA 0.173 4.293 4.120 -0.000 0.000 0.290 265 V C 1.169 177.267 176.094 0.006 0.000 1.030 265 V CA -0.166 62.138 62.300 0.006 0.000 0.881 265 V CB 1.765 33.589 31.823 0.002 0.000 0.983 265 V HN 0.789 nan 8.190 nan 0.000 0.445 266 T N 2.614 117.171 114.554 0.006 0.000 2.737 266 T HA -0.081 4.269 4.350 -0.000 0.000 0.265 266 T C 1.045 175.748 174.700 0.004 0.000 1.038 266 T CA 1.213 63.317 62.100 0.008 0.000 1.144 266 T CB -0.138 68.733 68.868 0.006 0.000 0.866 266 T HN 0.631 nan 8.240 nan 0.000 0.434 267 N N 2.959 121.651 118.700 -0.013 0.000 3.303 267 N HA 0.124 4.864 4.740 -0.000 0.000 0.304 267 N C 1.373 176.875 175.510 -0.013 0.000 1.302 267 N CA -0.006 53.027 53.050 -0.027 0.000 1.213 267 N CB 0.798 39.246 38.487 -0.065 0.000 1.481 267 N HN 0.318 nan 8.380 nan 0.000 0.546 268 V N -2.366 117.553 119.914 0.009 0.000 3.026 268 V HA -0.188 3.932 4.120 -0.000 0.000 0.265 268 V C 1.698 177.802 176.094 0.018 0.000 1.121 268 V CA 1.395 63.701 62.300 0.011 0.000 1.142 268 V CB -0.476 31.358 31.823 0.018 0.000 0.730 268 V HN 0.191 nan 8.190 nan 0.000 0.503 269 D N 1.896 122.314 120.400 0.030 0.000 2.182 269 D HA -0.147 4.493 4.640 -0.000 0.000 0.201 269 D C 0.974 177.278 176.300 0.006 0.000 0.986 269 D CA 1.942 55.971 54.000 0.048 0.000 0.847 269 D CB 0.016 40.853 40.800 0.061 0.000 0.942 269 D HN 0.711 nan 8.370 nan 0.000 0.467 270 V N -3.368 116.530 119.914 -0.026 0.000 2.666 270 V HA 0.370 4.489 4.120 -0.000 0.000 0.269 270 V C -1.982 174.088 176.094 -0.040 0.000 0.926 270 V CA -0.998 61.279 62.300 -0.039 0.000 1.035 270 V CB 0.797 32.581 31.823 -0.066 0.000 1.099 270 V HN -0.121 nan 8.190 nan 0.000 0.519 271 P HA -0.146 nan 4.420 nan 0.000 0.218 271 P C 1.659 178.936 177.300 -0.038 0.000 1.146 271 P CA 2.181 65.264 63.100 -0.029 0.000 0.813 271 P CB 0.113 31.801 31.700 -0.020 0.000 0.778 272 G N -0.224 108.552 108.800 -0.040 0.000 2.509 272 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.218 272 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.218 272 G C 1.425 176.287 174.900 -0.063 0.000 1.124 272 G CA 0.227 45.298 45.100 -0.048 0.000 0.776 272 G HN 0.265 nan 8.290 nan 0.000 0.547 273 L N 1.315 122.499 121.223 -0.065 0.000 2.202 273 L HA 0.151 4.491 4.340 -0.000 0.000 0.205 273 L C 2.784 179.611 176.870 -0.072 0.000 1.083 273 L CA 1.477 56.270 54.840 -0.079 0.000 0.790 273 L CB -0.231 41.777 42.059 -0.085 0.000 0.942 273 L HN 0.125 nan 8.230 nan 0.000 0.452 274 V N -2.299 117.581 119.914 -0.057 0.000 2.809 274 V HA 0.032 4.152 4.120 -0.000 0.000 0.256 274 V C 2.226 178.290 176.094 -0.050 0.000 1.080 274 V CA 1.221 63.497 62.300 -0.041 0.000 1.102 274 V CB -1.398 30.407 31.823 -0.029 0.000 0.705 274 V HN 0.373 nan 8.190 nan 0.000 0.475 275 A N 0.687 123.469 122.820 -0.064 0.000 1.832 275 A HA -0.100 4.220 4.320 -0.000 0.000 0.214 275 A C 2.274 179.800 177.584 -0.097 0.000 1.242 275 A CA 1.431 53.422 52.037 -0.077 0.000 0.603 275 A CB -0.902 18.057 19.000 -0.068 0.000 0.902 275 A HN 0.587 nan 8.150 nan 0.000 0.455 276 E N -0.251 119.874 120.200 -0.125 0.000 2.086 276 E HA -0.252 4.098 4.350 -0.000 0.000 0.200 276 E C 1.976 178.458 176.600 -0.197 0.000 1.012 276 E CA 1.505 57.773 56.400 -0.219 0.000 0.812 276 E CB -0.265 29.277 29.700 -0.264 0.000 0.743 276 E HN 0.532 nan 8.360 nan 0.000 0.453 277 L N 0.138 121.296 121.223 -0.109 0.000 2.043 277 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 277 L C 2.462 179.366 176.870 0.057 0.000 1.075 277 L CA 1.605 56.439 54.840 -0.010 0.000 0.752 277 L CB -0.349 41.706 42.059 -0.005 0.000 0.891 277 L HN 0.270 nan 8.230 nan 0.000 0.432 278 A N -0.361 122.459 122.820 -0.000 0.000 1.969 278 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 278 A C 1.943 179.513 177.584 -0.022 0.000 1.169 278 A CA 1.670 53.687 52.037 -0.033 0.000 0.635 278 A CB -0.527 18.360 19.000 -0.188 0.000 0.810 278 A HN 0.564 nan 8.150 nan 0.000 0.445 279 N N -0.306 118.386 118.700 -0.012 0.000 2.109 279 N HA -0.113 4.627 4.740 -0.000 0.000 0.188 279 N C 1.392 177.037 175.510 0.225 0.000 1.034 279 N CA 1.437 54.526 53.050 0.065 0.000 0.846 279 N CB -0.712 37.801 38.487 0.043 0.000 1.010 279 N HN 0.725 nan 8.380 nan 0.000 0.425 280 H N -0.068 119.045 119.070 0.071 0.000 2.561 280 H HA 0.137 4.693 4.556 -0.000 0.000 0.278 280 H C 0.113 175.514 175.328 0.122 0.000 1.014 280 H CA 0.149 56.253 56.048 0.092 0.000 1.211 280 H CB 0.348 30.171 29.762 0.102 0.000 1.365 280 H HN 0.035 nan 8.280 nan 0.000 0.594 281 L N 0.093 121.477 121.223 0.268 0.000 2.388 281 L HA 0.284 4.624 4.340 -0.000 0.000 0.264 281 L C -0.171 176.833 176.870 0.222 0.000 0.998 281 L CA -0.705 54.264 54.840 0.215 0.000 0.817 281 L CB 2.434 44.632 42.059 0.231 0.000 1.338 281 L HN -0.086 nan 8.230 nan 0.000 0.414 282 S N 2.190 117.937 115.700 0.080 0.000 2.632 282 S HA 0.254 4.724 4.470 -0.000 0.000 0.271 282 S C -1.546 172.918 174.600 -0.227 0.000 1.260 282 S CA -1.046 57.111 58.200 -0.072 0.000 1.010 282 S CB 1.371 64.527 63.200 -0.072 0.000 0.965 282 S HN 0.523 nan 8.310 nan 0.000 0.534 283 P HA -0.154 nan 4.420 nan 0.000 0.217 283 P C 1.160 178.367 177.300 -0.156 0.000 1.148 283 P CA 1.412 64.261 63.100 -0.417 0.000 0.828 283 P CB -0.070 31.342 31.700 -0.481 0.000 0.783 284 S N -1.151 114.464 115.700 -0.142 0.000 2.458 284 S HA 0.033 4.503 4.470 -0.000 0.000 0.223 284 S C 2.236 176.774 174.600 -0.102 0.000 1.019 284 S CA 0.055 58.194 58.200 -0.101 0.000 0.937 284 S CB -0.675 62.468 63.200 -0.096 0.000 0.788 284 S HN -0.001 nan 8.310 nan 0.000 0.511 285 R N 1.076 121.526 120.500 -0.084 0.000 2.062 285 R HA 0.223 4.563 4.340 -0.000 0.000 0.229 285 R C 2.232 178.511 176.300 -0.034 0.000 1.128 285 R CA 1.272 57.336 56.100 -0.061 0.000 0.960 285 R CB -0.577 29.713 30.300 -0.016 0.000 0.855 285 R HN 0.416 nan 8.270 nan 0.000 0.432 286 L N 0.354 121.584 121.223 0.011 0.000 1.994 286 L HA -0.254 4.086 4.340 -0.000 0.000 0.208 286 L C 2.618 179.505 176.870 0.027 0.000 1.071 286 L CA 1.274 56.153 54.840 0.066 0.000 0.745 286 L CB -0.723 41.398 42.059 0.104 0.000 0.892 286 L HN 0.266 nan 8.230 nan 0.000 0.431 287 Q N 0.040 119.836 119.800 -0.007 0.000 2.082 287 Q HA -0.320 4.020 4.340 -0.000 0.000 0.211 287 Q C 2.364 178.330 176.000 -0.057 0.000 1.002 287 Q CA 2.281 58.070 55.803 -0.023 0.000 0.868 287 Q CB -0.613 28.100 28.738 -0.043 0.000 0.931 287 Q HN 0.603 nan 8.270 nan 0.000 0.414 288 A N 1.031 123.764 122.820 -0.146 0.000 1.849 288 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 288 A C 2.199 179.680 177.584 -0.171 0.000 1.202 288 A CA 1.856 53.716 52.037 -0.295 0.000 0.629 288 A CB -0.993 17.637 19.000 -0.618 0.000 0.834 288 A HN 0.362 nan 8.150 nan 0.000 0.447 289 I N -0.639 119.891 120.570 -0.067 0.000 2.091 289 I HA -0.311 3.859 4.170 -0.000 0.000 0.239 289 I C 2.547 178.742 176.117 0.130 0.000 1.061 289 I CA 1.729 63.091 61.300 0.103 0.000 1.317 289 I CB -0.558 37.525 38.000 0.138 0.000 1.031 289 I HN 0.428 nan 8.210 nan 0.000 0.401 290 L N 0.782 122.069 121.223 0.107 0.000 2.054 290 L HA -0.280 4.060 4.340 -0.000 0.000 0.220 290 L C 2.471 179.400 176.870 0.098 0.000 1.081 290 L CA 2.139 57.039 54.840 0.101 0.000 0.780 290 L CB -0.837 41.265 42.059 0.073 0.000 0.893 290 L HN 0.387 nan 8.230 nan 0.000 0.438 291 G N -1.010 107.855 108.800 0.109 0.000 2.511 291 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.216 291 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.216 291 G C 0.981 176.125 174.900 0.407 0.000 1.218 291 G CA 1.049 46.278 45.100 0.215 0.000 0.788 291 G HN 0.413 nan 8.290 nan 0.000 0.560 292 D N -0.122 120.467 120.400 0.315 0.000 2.133 292 D HA -0.117 4.523 4.640 -0.000 0.000 0.195 292 D C 2.701 179.147 176.300 0.242 0.000 0.997 292 D CA 0.963 55.141 54.000 0.297 0.000 0.840 292 D CB -0.333 40.623 40.800 0.261 0.000 0.947 292 D HN 0.173 nan 8.370 nan 0.000 0.452 293 V N 0.326 120.356 119.914 0.194 0.000 2.219 293 V HA -0.365 3.755 4.120 -0.000 0.000 0.248 293 V C 2.633 178.790 176.094 0.104 0.000 1.053 293 V CA 1.819 64.209 62.300 0.150 0.000 1.009 293 V CB -0.708 31.202 31.823 0.145 0.000 0.636 293 V HN 0.399 nan 8.190 nan 0.000 0.445 294 C N -0.288 119.044 119.300 0.054 0.000 2.393 294 C HA -0.228 4.232 4.460 -0.000 0.000 0.276 294 C C 2.589 177.542 174.990 -0.061 0.000 1.215 294 C CA 1.486 60.478 59.018 -0.044 0.000 1.743 294 C CB -1.576 26.071 27.740 -0.155 0.000 2.044 294 C HN 0.698 nan 8.230 nan 0.000 0.464 295 H N -0.047 119.056 119.070 0.055 0.000 2.387 295 H HA -0.109 4.447 4.556 -0.000 0.000 0.299 295 H C 1.997 177.354 175.328 0.049 0.000 1.099 295 H CA 1.809 57.889 56.048 0.052 0.000 1.315 295 H CB -0.206 29.595 29.762 0.065 0.000 1.380 295 H HN 0.339 nan 8.280 nan 0.000 0.513 296 I N 0.178 120.852 120.570 0.174 0.000 2.286 296 I HA -0.164 4.006 4.170 -0.000 0.000 0.245 296 I C 2.587 178.747 176.117 0.072 0.000 1.104 296 I CA 1.009 62.379 61.300 0.116 0.000 1.397 296 I CB -0.333 37.735 38.000 0.113 0.000 1.072 296 I HN 0.113 nan 8.210 nan 0.000 0.417 297 R N 0.426 120.959 120.500 0.055 0.000 2.097 297 R HA -0.260 4.080 4.340 -0.000 0.000 0.236 297 R C 2.357 178.662 176.300 0.009 0.000 1.135 297 R CA 2.035 58.147 56.100 0.020 0.000 0.934 297 R CB -0.513 29.790 30.300 0.005 0.000 0.846 297 R HN 0.324 nan 8.270 nan 0.000 0.431 298 E N 0.828 121.032 120.200 0.008 0.000 2.097 298 E HA -0.262 4.088 4.350 -0.000 0.000 0.196 298 E C 1.776 178.387 176.600 0.019 0.000 1.000 298 E CA 1.919 58.322 56.400 0.004 0.000 0.804 298 E CB -0.115 29.588 29.700 0.004 0.000 0.740 298 E HN 0.584 nan 8.360 nan 0.000 0.454 299 Q N 0.206 120.030 119.800 0.039 0.000 2.084 299 Q HA -0.061 4.279 4.340 -0.000 0.000 0.202 299 Q C 1.638 177.652 176.000 0.024 0.000 0.978 299 Q CA 0.572 56.397 55.803 0.037 0.000 0.844 299 Q CB -0.143 28.625 28.738 0.049 0.000 0.898 299 Q HN 0.279 nan 8.270 nan 0.000 0.426 303 V N 4.274 124.195 119.914 0.011 0.000 2.521 303 V HA 0.282 4.402 4.120 -0.000 0.000 0.286 303 V C 1.863 177.963 176.094 0.009 0.000 1.034 303 V CA 0.776 63.082 62.300 0.011 0.000 1.045 303 V CB 0.461 32.292 31.823 0.014 0.000 0.974 303 V HN 0.642 nan 8.190 nan 0.000 0.480 304 T N 4.485 119.044 114.554 0.007 0.000 2.294 304 T HA -0.204 4.146 4.350 -0.000 0.000 0.221 304 T C 1.049 175.753 174.700 0.006 0.000 1.526 304 T CA 2.015 64.119 62.100 0.006 0.000 1.180 304 T CB -0.347 68.524 68.868 0.005 0.000 0.859 304 T HN 0.981 nan 8.240 nan 0.000 0.400 305 G N 0.985 109.789 108.800 0.007 0.000 4.106 305 G HA2 0.583 4.543 3.960 -0.000 0.000 0.344 305 G HA3 0.583 4.543 3.960 -0.000 0.000 0.344 305 G C -0.289 174.616 174.900 0.008 0.000 1.477 305 G CA -0.543 44.561 45.100 0.007 0.000 1.068 305 G HN 0.476 nan 8.290 nan 0.000 0.488 306 I N 0.563 121.140 120.570 0.011 0.000 2.713 306 I HA 0.206 4.376 4.170 -0.000 0.000 0.300 306 I C 0.265 176.391 176.117 0.014 0.000 1.009 306 I CA -1.040 60.268 61.300 0.014 0.000 1.305 306 I CB 1.339 39.350 38.000 0.018 0.000 1.430 306 I HN 0.231 nan 8.210 nan 0.000 0.546 307 N N 4.136 122.846 118.700 0.017 0.000 2.555 307 N HA 0.054 4.794 4.740 -0.000 0.000 0.244 307 N C 1.269 176.794 175.510 0.024 0.000 1.114 307 N CA -0.268 52.793 53.050 0.018 0.000 0.963 307 N CB 0.545 39.044 38.487 0.019 0.000 1.276 307 N HN 0.636 nan 8.380 nan 0.000 0.510 308 R N 2.390 122.903 120.500 0.022 0.000 2.140 308 R HA -0.261 4.079 4.340 -0.000 0.000 0.250 308 R C 1.420 177.742 176.300 0.038 0.000 1.150 308 R CA 1.660 57.777 56.100 0.029 0.000 0.966 308 R CB -0.373 29.942 30.300 0.024 0.000 0.869 308 R HN 0.597 nan 8.270 nan 0.000 0.445 309 E N 1.080 121.300 120.200 0.035 0.000 2.005 309 E HA -0.217 4.133 4.350 -0.000 0.000 0.198 309 E C 2.180 178.817 176.600 0.062 0.000 1.010 309 E CA 1.423 57.850 56.400 0.046 0.000 0.825 309 E CB -0.184 29.540 29.700 0.040 0.000 0.769 309 E HN 0.426 nan 8.360 nan 0.000 0.456 310 L N 0.540 121.794 121.223 0.052 0.000 1.963 310 L HA -0.243 4.097 4.340 -0.000 0.000 0.220 310 L C 2.766 179.670 176.870 0.057 0.000 1.076 310 L CA 1.658 56.529 54.840 0.053 0.000 0.772 310 L CB -0.459 41.621 42.059 0.035 0.000 0.892 310 L HN 0.367 nan 8.230 nan 0.000 0.435 311 L N -0.099 121.153 121.223 0.048 0.000 2.270 311 L HA -0.260 4.080 4.340 -0.000 0.000 0.217 311 L C 2.053 178.963 176.870 0.067 0.000 1.107 311 L CA 1.811 56.681 54.840 0.051 0.000 0.772 311 L CB -0.318 41.767 42.059 0.044 0.000 0.902 311 L HN 0.311 nan 8.230 nan 0.000 0.439 312 I N -2.570 118.045 120.570 0.075 0.000 2.628 312 I HA -0.139 4.031 4.170 -0.000 0.000 0.255 312 I C 2.056 178.248 176.117 0.124 0.000 1.119 312 I CA 0.863 62.218 61.300 0.092 0.000 1.448 312 I CB -0.449 37.598 38.000 0.078 0.000 1.133 312 I HN 0.088 nan 8.210 nan 0.000 0.438 313 T N 0.172 114.811 114.554 0.141 0.000 2.720 313 T HA -0.239 4.111 4.350 -0.000 0.000 0.268 313 T C 1.505 176.294 174.700 0.148 0.000 1.037 313 T CA 2.020 64.255 62.100 0.224 0.000 1.144 313 T CB -0.346 68.668 68.868 0.243 0.000 0.864 313 T HN 0.359 nan 8.240 nan 0.000 0.444 314 D N 0.802 121.254 120.400 0.087 0.000 2.097 314 D HA -0.063 4.577 4.640 -0.000 0.000 0.195 314 D C 2.041 178.367 176.300 0.043 0.000 0.989 314 D CA 0.779 54.804 54.000 0.041 0.000 0.827 314 D CB -0.409 40.410 40.800 0.031 0.000 0.966 314 D HN 0.285 nan 8.370 nan 0.000 0.456 315 L N -0.002 121.268 121.223 0.078 0.000 1.955 315 L HA -0.196 4.144 4.340 -0.000 0.000 0.213 315 L C 2.510 179.437 176.870 0.095 0.000 1.072 315 L CA 1.273 56.170 54.840 0.094 0.000 0.755 315 L CB -0.460 41.673 42.059 0.125 0.000 0.888 315 L HN 0.202 nan 8.230 nan 0.000 0.432 316 L N -0.462 120.852 121.223 0.153 0.000 1.965 316 L HA -0.351 3.989 4.340 -0.000 0.000 0.226 316 L C 2.639 179.572 176.870 0.106 0.000 1.083 316 L CA 1.747 56.710 54.840 0.206 0.000 0.790 316 L CB -1.118 41.124 42.059 0.305 0.000 0.898 316 L HN 0.482 nan 8.230 nan 0.000 0.439 317 L N 0.585 121.856 121.223 0.081 0.000 1.991 317 L HA -0.323 4.017 4.340 -0.000 0.000 0.221 317 L C 2.633 179.434 176.870 -0.115 0.000 1.079 317 L CA 2.361 57.181 54.840 -0.034 0.000 0.778 317 L CB -1.028 40.981 42.059 -0.082 0.000 0.893 317 L HN 0.426 nan 8.230 nan 0.000 0.437 318 R N -0.098 120.317 120.500 -0.142 0.000 2.211 318 R HA -0.188 4.152 4.340 -0.000 0.000 0.240 318 R C 2.281 178.273 176.300 -0.512 0.000 1.144 318 R CA 1.672 57.595 56.100 -0.295 0.000 0.992 318 R CB -0.280 29.884 30.300 -0.226 0.000 0.869 318 R HN 0.611 nan 8.270 nan 0.000 0.462 319 I N 0.516 120.909 120.570 -0.295 0.000 2.110 319 I HA -0.240 3.930 4.170 -0.000 0.000 0.236 319 I C 1.884 177.756 176.117 -0.408 0.000 1.068 319 I CA 1.503 62.603 61.300 -0.332 0.000 1.333 319 I CB -0.415 37.381 38.000 -0.340 0.000 1.054 319 I HN 0.136 nan 8.210 nan 0.000 0.402 320 E N 0.128 120.119 120.200 -0.348 0.000 2.147 320 E HA -0.327 4.022 4.350 -0.000 0.000 0.199 320 E C 2.052 178.556 176.600 -0.160 0.000 1.005 320 E CA 1.687 57.929 56.400 -0.264 0.000 0.810 320 E CB -0.448 29.179 29.700 -0.121 0.000 0.736 320 E HN 0.463 nan 8.360 nan 0.000 0.460 321 H N -0.623 118.276 119.070 -0.286 0.000 2.352 321 H HA -0.173 4.383 4.556 -0.000 0.000 0.299 321 H C 1.361 176.589 175.328 -0.167 0.000 1.097 321 H CA 1.645 57.546 56.048 -0.245 0.000 1.311 321 H CB -0.235 29.341 29.762 -0.309 0.000 1.377 321 H HN 0.227 nan 8.280 nan 0.000 0.504 322 Y N 0.170 120.352 120.300 -0.197 0.000 2.224 322 Y HA -0.138 4.412 4.550 -0.000 0.000 0.289 322 Y C 2.665 178.434 175.900 -0.219 0.000 1.146 322 Y CA 0.961 58.917 58.100 -0.240 0.000 1.182 322 Y CB -0.801 37.557 38.460 -0.170 0.000 0.983 322 Y HN 0.181 nan 8.280 nan 0.000 0.524 323 L N -0.195 120.992 121.223 -0.061 0.000 2.042 323 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 323 L C 1.038 177.864 176.870 -0.074 0.000 1.076 323 L CA 0.990 55.780 54.840 -0.085 0.000 0.749 323 L CB -0.836 41.138 42.059 -0.142 0.000 0.893 323 L HN 0.234 nan 8.230 nan 0.000 0.432 324 Q N 0.642 120.387 119.800 -0.092 0.000 2.333 324 Q HA 0.037 4.377 4.340 -0.000 0.000 0.299 324 Q C -2.079 173.873 176.000 -0.079 0.000 1.067 324 Q CA -1.505 54.254 55.803 -0.075 0.000 0.943 324 Q CB 0.091 28.792 28.738 -0.063 0.000 1.233 324 Q HN 0.043 nan 8.270 nan 0.000 0.401 325 P HA 0.000 nan 4.420 nan 0.000 0.268 325 P C 0.393 177.663 177.300 -0.051 0.000 1.204 325 P CA 0.755 63.827 63.100 -0.046 0.000 0.768 325 P CB 0.673 32.353 31.700 -0.033 0.000 0.842 326 G N 1.045 109.815 108.800 -0.050 0.000 2.199 326 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.254 326 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.254 326 G C 0.065 174.928 174.900 -0.060 0.000 0.982 326 G CA -0.117 44.956 45.100 -0.045 0.000 0.632 326 G HN 0.528 nan 8.290 nan 0.000 0.529 327 V N 1.395 121.247 119.914 -0.105 0.000 2.498 327 V HA 0.557 4.677 4.120 -0.000 0.000 0.279 327 V C 1.027 177.074 176.094 -0.079 0.000 1.048 327 V CA -0.158 62.057 62.300 -0.142 0.000 0.967 327 V CB 1.716 33.301 31.823 -0.397 0.000 0.988 327 V HN 0.560 nan 8.190 nan 0.000 0.473 328 V N 7.564 127.455 119.914 -0.039 0.000 2.470 328 V HA 0.311 4.431 4.120 -0.000 0.000 0.276 328 V C 0.134 176.219 176.094 -0.016 0.000 1.040 328 V CA -0.252 62.032 62.300 -0.027 0.000 1.008 328 V CB 0.585 32.400 31.823 -0.012 0.000 0.990 328 V HN 0.681 nan 8.190 nan 0.000 0.477 329 L N 9.241 130.416 121.223 -0.079 0.000 2.416 329 L HA 0.447 4.787 4.340 -0.000 0.000 0.272 329 L C -1.481 175.294 176.870 -0.158 0.000 1.161 329 L CA -1.536 53.187 54.840 -0.194 0.000 0.845 329 L CB -0.150 41.749 42.059 -0.266 0.000 1.119 329 L HN 0.495 nan 8.230 nan 0.000 0.464 330 P HA 0.196 nan 4.420 nan 0.000 0.272 330 P C -0.735 176.464 177.300 -0.167 0.000 1.254 330 P CA -0.260 62.771 63.100 -0.115 0.000 0.795 330 P CB 1.175 32.835 31.700 -0.067 0.000 1.022 331 V N -0.396 119.393 119.914 -0.208 0.000 2.971 331 V HA 0.294 4.414 4.120 -0.000 0.000 0.309 331 V C -2.434 173.394 176.094 -0.443 0.000 1.130 331 V CA -1.734 60.421 62.300 -0.242 0.000 0.964 331 V CB 1.523 33.248 31.823 -0.165 0.000 1.029 331 V HN 0.508 nan 8.190 nan 0.000 0.427 332 P HA 0.151 nan 4.420 nan 0.000 0.262 332 P C -0.497 176.587 177.300 -0.359 0.000 1.182 332 P CA 0.333 63.250 63.100 -0.305 0.000 0.761 332 P CB 0.162 31.798 31.700 -0.107 0.000 0.795 333 H N 2.133 121.194 119.070 -0.016 0.000 2.497 333 H HA 0.388 4.944 4.556 -0.000 0.000 0.331 333 H C 1.142 176.469 175.328 -0.002 0.000 1.457 333 H CA -0.833 55.207 56.048 -0.013 0.000 1.459 333 H CB 0.061 29.810 29.762 -0.021 0.000 1.728 333 H HN 0.286 nan 8.280 nan 0.000 0.691 334 L N 0.000 121.314 121.223 0.152 0.000 2.949 334 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 334 L CA 0.000 54.886 54.840 0.077 0.000 0.813 334 L CB 0.000 42.100 42.059 0.068 0.000 0.961 334 L HN 0.000 nan 8.230 nan 0.000 0.502