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 2e11_1_D DATA FIRST_RESID 1 DATA SEQUENCE MHDLRISLVQ GSTRWHDPAG NRDYYGALLE PLAGQSDLVI LPETFTSGFS DATA SEQUENCE NEAIDKAEDM DGPTVAWIRT QAARLGAAIT GSVQLRTEHG VFNRLLWATP DATA SEQUENCE DGALQYYDKR HLFRFGNEHL RYAAGRERLC VEWKGWRINP QVCYDLRFPV DATA SEQUENCE FCRNRFDVER PGQLDFDLQL FVANWPSARA YAWKTLLRAR AIENLCFVAA DATA SEQUENCE VNRVGVDGNQ LHYAGDSAVI DFLGQPQVEI REQEQVVTTT ISAAALAEHR DATA SEQUENCE ARFPAMLDGD SFVLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.189 176.300 -0.184 0.000 1.140 1 M CA 0.000 55.087 55.300 -0.356 0.000 0.988 1 M CB 0.000 32.302 32.600 -0.497 0.000 1.302 2 H N 1.244 120.352 119.070 0.062 0.000 2.603 2 H HA 0.521 5.077 4.556 0.000 0.000 0.370 2 H C -0.921 174.595 175.328 0.314 0.000 1.225 2 H CA -0.049 56.076 56.048 0.127 0.000 1.410 2 H CB 0.147 29.958 29.762 0.082 0.000 1.495 2 H HN 0.370 nan 8.280 nan 0.000 0.602 3 D N 0.720 121.334 120.400 0.357 0.000 2.313 3 D HA 0.172 4.812 4.640 0.000 0.000 0.247 3 D C 0.009 176.399 176.300 0.151 0.000 1.094 3 D CA -0.499 53.692 54.000 0.318 0.000 0.925 3 D CB 1.475 42.373 40.800 0.165 0.000 1.188 3 D HN 0.159 nan 8.370 nan 0.000 0.430 4 L N 1.630 122.760 121.223 -0.155 0.000 2.296 4 L HA 0.347 4.687 4.340 0.000 0.000 0.286 4 L C -0.309 176.383 176.870 -0.297 0.000 1.023 4 L CA -0.457 54.145 54.840 -0.397 0.000 0.812 4 L CB 0.976 42.386 42.059 -1.082 0.000 1.223 4 L HN 0.193 nan 8.230 nan 0.000 0.421 5 R N 6.133 126.534 120.500 -0.166 0.000 2.202 5 R HA 0.565 4.905 4.340 0.000 0.000 0.334 5 R C -0.980 175.251 176.300 -0.115 0.000 1.036 5 R CA -0.233 55.794 56.100 -0.121 0.000 0.878 5 R CB 0.722 30.982 30.300 -0.066 0.000 1.067 5 R HN 0.573 nan 8.270 nan 0.000 0.457 6 I N 1.470 121.962 120.570 -0.130 0.000 2.433 6 I HA 0.236 4.406 4.170 0.000 0.000 0.292 6 I C -0.204 175.871 176.117 -0.069 0.000 1.001 6 I CA -0.534 60.705 61.300 -0.103 0.000 1.119 6 I CB 2.242 40.163 38.000 -0.131 0.000 1.289 6 I HN 0.487 nan 8.210 nan 0.000 0.438 7 S N 6.901 122.567 115.700 -0.056 0.000 2.433 7 S HA 0.574 5.044 4.470 0.000 0.000 0.310 7 S C -0.330 174.253 174.600 -0.028 0.000 1.097 7 S CA -0.641 57.534 58.200 -0.042 0.000 1.103 7 S CB 0.969 64.140 63.200 -0.049 0.000 0.992 7 S HN 0.338 nan 8.310 nan 0.000 0.469 8 L N 3.207 124.426 121.223 -0.006 0.000 2.276 8 L HA 0.512 4.852 4.340 0.000 0.000 0.286 8 L C -0.614 176.272 176.870 0.026 0.000 1.061 8 L CA -0.748 54.104 54.840 0.020 0.000 0.807 8 L CB 0.919 43.003 42.059 0.043 0.000 1.177 8 L HN 0.323 nan 8.230 nan 0.000 0.429 9 V N 3.554 123.489 119.914 0.034 0.000 2.250 9 V HA 0.156 4.277 4.120 0.000 0.000 0.268 9 V C 0.148 176.321 176.094 0.132 0.000 1.043 9 V CA -0.410 61.929 62.300 0.065 0.000 0.814 9 V CB 0.972 32.827 31.823 0.054 0.000 1.072 9 V HN 0.784 nan 8.190 nan 0.000 0.451 10 Q N 3.239 123.111 119.800 0.119 0.000 2.472 10 Q HA 0.510 4.850 4.340 0.000 0.000 0.227 10 Q C 0.429 176.536 176.000 0.178 0.000 1.156 10 Q CA -0.195 55.692 55.803 0.140 0.000 0.924 10 Q CB 0.723 29.523 28.738 0.102 0.000 1.354 10 Q HN 0.811 nan 8.270 nan 0.000 0.525 11 G N 0.909 109.893 108.800 0.306 0.000 2.461 11 G HA2 0.283 4.243 3.960 0.000 0.000 0.329 11 G HA3 0.283 4.243 3.960 0.000 0.000 0.329 11 G C -1.016 174.069 174.900 0.309 0.000 1.170 11 G CA -0.664 44.638 45.100 0.337 0.000 0.935 11 G HN 0.439 nan 8.290 nan 0.000 0.492 12 S N 0.314 116.172 115.700 0.264 0.000 2.592 12 S HA 0.359 4.829 4.470 0.000 0.000 0.305 12 S C 0.643 175.235 174.600 -0.013 0.000 1.118 12 S CA -0.593 57.658 58.200 0.085 0.000 1.075 12 S CB -0.754 62.452 63.200 0.011 0.000 1.107 12 S HN 0.562 nan 8.310 nan 0.000 0.503 13 T N 6.416 121.064 114.554 0.157 0.000 2.905 13 T HA 0.060 4.411 4.350 0.000 0.000 0.299 13 T C 0.528 175.270 174.700 0.069 0.000 1.024 13 T CA 0.082 62.312 62.100 0.217 0.000 1.151 13 T CB 0.055 69.095 68.868 0.287 0.000 0.987 13 T HN 0.453 nan 8.240 nan 0.000 0.535 14 R N 2.199 122.700 120.500 0.001 0.000 2.491 14 R HA 0.049 4.389 4.340 0.000 0.000 0.283 14 R C 0.258 176.636 176.300 0.129 0.000 1.072 14 R CA -0.350 55.754 56.100 0.008 0.000 1.048 14 R CB 0.339 30.606 30.300 -0.055 0.000 0.983 14 R HN 0.740 nan 8.270 nan 0.000 0.450 15 W N 4.712 125.965 121.300 -0.077 0.000 2.368 15 W HA -0.016 4.644 4.660 0.000 0.000 0.316 15 W C -0.068 176.420 176.519 -0.052 0.000 1.375 15 W CA 0.207 57.474 57.345 -0.129 0.000 1.261 15 W CB 0.099 29.438 29.460 -0.202 0.000 1.298 15 W HN 0.835 nan 8.180 nan 0.000 0.539 16 H N 2.947 121.709 119.070 -0.515 0.000 2.713 16 H HA -0.253 4.303 4.556 0.000 0.000 0.311 16 H C -0.512 174.696 175.328 -0.200 0.000 1.175 16 H CA 0.709 56.489 56.048 -0.446 0.000 1.143 16 H CB -0.861 28.594 29.762 -0.511 0.000 1.434 16 H HN 0.237 nan 8.280 nan 0.000 0.418 17 D N -0.531 119.850 120.400 -0.032 0.000 2.468 17 D HA 0.172 4.812 4.640 0.000 0.000 0.272 17 D C -1.896 174.375 176.300 -0.048 0.000 1.221 17 D CA -2.193 51.792 54.000 -0.025 0.000 0.860 17 D CB 1.007 41.807 40.800 0.001 0.000 1.190 17 D HN 0.028 nan 8.370 nan 0.000 0.509 18 P HA -0.083 nan 4.420 nan 0.000 0.215 18 P C 1.230 178.459 177.300 -0.119 0.000 1.153 18 P CA 1.278 64.304 63.100 -0.124 0.000 0.853 18 P CB 0.333 31.946 31.700 -0.145 0.000 0.788 19 A N -0.101 122.669 122.820 -0.084 0.000 1.902 19 A HA -0.060 4.261 4.320 0.000 0.000 0.217 19 A C 2.520 180.077 177.584 -0.045 0.000 1.181 19 A CA 2.026 54.021 52.037 -0.070 0.000 0.623 19 A CB -1.927 17.051 19.000 -0.037 0.000 0.818 19 A HN 0.270 nan 8.150 nan 0.000 0.443 20 G N -0.065 108.722 108.800 -0.022 0.000 2.440 20 G HA2 -0.286 3.674 3.960 0.000 0.000 0.218 20 G HA3 -0.286 3.674 3.960 0.000 0.000 0.218 20 G C 1.463 176.389 174.900 0.044 0.000 1.154 20 G CA 1.074 46.178 45.100 0.005 0.000 0.767 20 G HN 0.534 nan 8.290 nan 0.000 0.552 21 N N 0.407 119.135 118.700 0.047 0.000 2.216 21 N HA -0.023 4.717 4.740 0.000 0.000 0.183 21 N C 2.380 177.971 175.510 0.134 0.000 1.017 21 N CA 0.487 53.653 53.050 0.193 0.000 0.861 21 N CB -0.241 38.398 38.487 0.253 0.000 0.986 21 N HN 0.335 nan 8.380 nan 0.000 0.428 22 R N 0.789 121.182 120.500 -0.178 0.000 2.081 22 R HA -0.083 4.257 4.340 0.000 0.000 0.235 22 R C 1.272 177.537 176.300 -0.057 0.000 1.131 22 R CA 1.171 56.921 56.100 -0.583 0.000 0.960 22 R CB -0.135 29.657 30.300 -0.846 0.000 0.856 22 R HN 0.195 nan 8.270 nan 0.000 0.436 23 D N -0.172 120.256 120.400 0.047 0.000 2.117 23 D HA -0.194 4.446 4.640 0.000 0.000 0.197 23 D C 1.605 178.008 176.300 0.172 0.000 0.987 23 D CA 1.187 55.270 54.000 0.138 0.000 0.829 23 D CB -0.372 40.487 40.800 0.098 0.000 0.961 23 D HN 0.278 nan 8.370 nan 0.000 0.460 24 Y N -0.027 120.276 120.300 0.005 0.000 2.109 24 Y HA -0.289 4.261 4.550 0.000 0.000 0.285 24 Y C 2.230 178.078 175.900 -0.086 0.000 1.131 24 Y CA 1.523 59.571 58.100 -0.086 0.000 1.121 24 Y CB -0.450 37.889 38.460 -0.202 0.000 0.987 24 Y HN -0.059 nan 8.280 nan 0.000 0.495 25 Y N 0.164 120.436 120.300 -0.046 0.000 2.274 25 Y HA -0.129 4.421 4.550 0.000 0.000 0.290 25 Y C 2.667 178.655 175.900 0.147 0.000 1.145 25 Y CA 1.039 59.106 58.100 -0.055 0.000 1.203 25 Y CB -0.850 37.664 38.460 0.090 0.000 0.984 25 Y HN 0.282 nan 8.280 nan 0.000 0.533 26 G N -0.275 108.821 108.800 0.493 0.000 2.440 26 G HA2 -0.281 3.679 3.960 0.000 0.000 0.218 26 G HA3 -0.281 3.679 3.960 0.000 0.000 0.218 26 G C 1.877 176.868 174.900 0.151 0.000 1.154 26 G CA 0.996 46.348 45.100 0.421 0.000 0.767 26 G HN 0.469 nan 8.290 nan 0.000 0.552 27 A N 0.515 123.383 122.820 0.081 0.000 1.898 27 A HA 0.161 4.481 4.320 0.000 0.000 0.216 27 A C 2.412 179.972 177.584 -0.041 0.000 1.181 27 A CA 1.106 53.150 52.037 0.012 0.000 0.620 27 A CB -0.359 18.645 19.000 0.007 0.000 0.819 27 A HN 0.347 nan 8.150 nan 0.000 0.442 28 L N -0.648 120.505 121.223 -0.116 0.000 2.131 28 L HA -0.134 4.206 4.340 0.000 0.000 0.210 28 L C 2.331 179.173 176.870 -0.047 0.000 1.092 28 L CA 0.802 55.569 54.840 -0.121 0.000 0.759 28 L CB -0.425 41.504 42.059 -0.218 0.000 0.903 28 L HN 0.366 nan 8.230 nan 0.000 0.435 29 L N -0.733 120.482 121.223 -0.013 0.000 2.341 29 L HA -0.114 4.226 4.340 0.000 0.000 0.214 29 L C 2.459 179.302 176.870 -0.045 0.000 1.115 29 L CA 0.531 55.351 54.840 -0.034 0.000 0.820 29 L CB -0.295 41.732 42.059 -0.053 0.000 0.944 29 L HN 0.325 nan 8.230 nan 0.000 0.452 30 E N 1.068 121.251 120.200 -0.029 0.000 2.049 30 E HA -0.229 4.122 4.350 0.000 0.000 0.198 30 E C -0.697 175.884 176.600 -0.032 0.000 1.007 30 E CA 1.669 58.052 56.400 -0.028 0.000 0.809 30 E CB -0.520 29.174 29.700 -0.011 0.000 0.749 30 E HN 0.336 nan 8.360 nan 0.000 0.450 31 P HA -0.093 nan 4.420 nan 0.000 0.234 31 P C 0.948 178.230 177.300 -0.030 0.000 1.167 31 P CA 0.832 63.917 63.100 -0.025 0.000 0.763 31 P CB -0.062 31.626 31.700 -0.020 0.000 0.835 32 L N -1.166 120.033 121.223 -0.039 0.000 2.554 32 L HA 0.150 4.490 4.340 0.000 0.000 0.226 32 L C 1.205 178.047 176.870 -0.046 0.000 1.137 32 L CA -0.340 54.474 54.840 -0.044 0.000 0.863 32 L CB -0.674 41.352 42.059 -0.055 0.000 0.985 32 L HN -0.122 nan 8.230 nan 0.000 0.451 33 A N 0.508 123.300 122.820 -0.047 0.000 2.548 33 A HA 0.361 4.681 4.320 0.000 0.000 0.247 33 A C 1.479 179.042 177.584 -0.034 0.000 1.067 33 A CA 0.724 52.733 52.037 -0.046 0.000 0.757 33 A CB -0.303 18.670 19.000 -0.045 0.000 0.996 33 A HN 0.578 nan 8.150 nan 0.000 0.504 34 G N 1.491 110.272 108.800 -0.031 0.000 2.184 34 G HA2 -0.248 3.712 3.960 0.000 0.000 0.264 34 G HA3 -0.248 3.712 3.960 0.000 0.000 0.264 34 G C 0.569 175.455 174.900 -0.023 0.000 0.975 34 G CA 0.707 45.793 45.100 -0.023 0.000 0.642 34 G HN 0.752 nan 8.290 nan 0.000 0.536 35 Q N -0.450 119.334 119.800 -0.026 0.000 2.281 35 Q HA 0.421 4.761 4.340 0.000 0.000 0.215 35 Q C 0.843 176.826 176.000 -0.029 0.000 0.867 35 Q CA 0.950 56.737 55.803 -0.027 0.000 0.940 35 Q CB 1.199 29.921 28.738 -0.027 0.000 1.111 35 Q HN 0.551 nan 8.270 nan 0.000 0.513 36 S N -0.360 115.325 115.700 -0.025 0.000 2.588 36 S HA 0.402 4.872 4.470 0.000 0.000 0.275 36 S C -0.687 173.921 174.600 0.012 0.000 1.130 36 S CA -0.526 57.659 58.200 -0.024 0.000 0.855 36 S CB 1.250 64.425 63.200 -0.042 0.000 1.116 36 S HN -0.063 nan 8.310 nan 0.000 0.472 37 D N 0.848 121.270 120.400 0.037 0.000 2.423 37 D HA 0.229 4.869 4.640 0.000 0.000 0.212 37 D C -0.421 176.022 176.300 0.240 0.000 1.060 37 D CA 0.338 54.449 54.000 0.185 0.000 0.872 37 D CB 0.701 41.583 40.800 0.135 0.000 1.012 37 D HN 0.282 nan 8.370 nan 0.000 0.503 38 L N 1.215 122.463 121.223 0.041 0.000 2.528 38 L HA 0.335 4.675 4.340 0.000 0.000 0.267 38 L C -1.702 175.103 176.870 -0.108 0.000 0.961 38 L CA -0.694 54.107 54.840 -0.064 0.000 0.866 38 L CB 2.088 44.160 42.059 0.022 0.000 1.248 38 L HN -0.353 nan 8.230 nan 0.000 0.404 39 V N 6.503 126.310 119.914 -0.179 0.000 2.384 39 V HA 0.535 4.655 4.120 0.000 0.000 0.287 39 V C 0.029 176.027 176.094 -0.160 0.000 1.020 39 V CA -0.330 61.878 62.300 -0.152 0.000 0.850 39 V CB 1.575 33.294 31.823 -0.174 0.000 0.987 39 V HN 0.612 nan 8.190 nan 0.000 0.436 40 I N 6.303 126.814 120.570 -0.099 0.000 2.362 40 I HA 0.468 4.638 4.170 0.000 0.000 0.289 40 I C -0.416 175.649 176.117 -0.088 0.000 0.994 40 I CA -0.292 60.967 61.300 -0.067 0.000 1.158 40 I CB 1.422 39.427 38.000 0.008 0.000 1.315 40 I HN 0.363 nan 8.210 nan 0.000 0.451 41 L N 7.233 128.355 121.223 -0.168 0.000 2.332 41 L HA 0.600 4.940 4.340 0.000 0.000 0.269 41 L C -2.329 174.472 176.870 -0.115 0.000 1.016 41 L CA -1.980 52.684 54.840 -0.293 0.000 0.809 41 L CB 1.169 42.762 42.059 -0.776 0.000 1.280 41 L HN 0.252 nan 8.230 nan 0.000 0.447 42 P HA 0.006 nan 4.420 nan 0.000 0.273 42 P C -0.847 176.553 177.300 0.167 0.000 1.250 42 P CA -0.448 62.693 63.100 0.069 0.000 0.793 42 P CB 0.410 32.161 31.700 0.084 0.000 1.011 43 E N 0.712 121.013 120.200 0.168 0.000 2.415 43 E HA 0.008 4.358 4.350 0.000 0.000 0.262 43 E C -0.214 176.498 176.600 0.186 0.000 1.038 43 E CA 0.426 56.945 56.400 0.198 0.000 0.921 43 E CB -0.230 29.570 29.700 0.167 0.000 0.950 43 E HN 0.706 nan 8.360 nan 0.000 0.438 44 T N 2.179 116.823 114.554 0.151 0.000 3.549 44 T HA -0.253 4.097 4.350 0.000 0.000 0.398 44 T C 0.334 175.027 174.700 -0.011 0.000 0.766 44 T CA 1.199 63.314 62.100 0.025 0.000 2.007 44 T CB -2.608 66.308 68.868 0.079 0.000 1.727 44 T HN 0.561 nan 8.240 nan 0.000 0.693 45 F N -0.319 119.612 119.950 -0.031 0.000 2.802 45 F HA 0.255 4.782 4.527 0.000 0.000 0.300 45 F C 1.746 177.546 175.800 0.000 0.000 1.168 45 F CA 0.181 58.133 58.000 -0.079 0.000 1.433 45 F CB -0.659 38.110 39.000 -0.385 0.000 1.115 45 F HN 0.468 nan 8.300 nan 0.000 0.582 46 T N -3.573 110.719 114.554 -0.437 0.000 2.990 46 T HA 0.153 4.504 4.350 0.000 0.000 0.250 46 T C 1.399 176.010 174.700 -0.149 0.000 1.041 46 T CA 0.558 62.489 62.100 -0.282 0.000 1.010 46 T CB -0.308 68.292 68.868 -0.447 0.000 1.003 46 T HN 0.347 nan 8.240 nan 0.000 0.499 47 S N -0.148 115.468 115.700 -0.139 0.000 2.679 47 S HA 0.577 5.047 4.470 0.000 0.000 0.258 47 S C 1.125 175.626 174.600 -0.164 0.000 1.068 47 S CA 0.255 58.369 58.200 -0.143 0.000 1.115 47 S CB 0.164 63.255 63.200 -0.182 0.000 1.078 47 S HN 1.378 nan 8.310 nan 0.000 0.603 48 G N 1.547 110.335 108.800 -0.020 0.000 2.795 48 G HA2 -0.136 3.824 3.960 0.000 0.000 0.664 48 G HA3 -0.136 3.824 3.960 0.000 0.000 0.664 48 G C -0.714 174.263 174.900 0.128 0.000 1.381 48 G CA -0.508 44.665 45.100 0.122 0.000 0.853 48 G HN 0.738 nan 8.290 nan 0.000 0.545 49 F N 1.724 121.771 119.950 0.160 0.000 2.439 49 F HA 0.579 5.106 4.527 0.000 0.000 0.356 49 F C 0.672 176.633 175.800 0.268 0.000 1.161 49 F CA 0.615 58.707 58.000 0.154 0.000 1.151 49 F CB 0.642 39.738 39.000 0.160 0.000 1.222 49 F HN 0.708 nan 8.300 nan 0.000 0.558 50 S N 5.194 120.759 115.700 -0.225 0.000 2.614 50 S HA 0.278 4.748 4.470 0.000 0.000 0.275 50 S C 0.357 174.925 174.600 -0.053 0.000 1.161 50 S CA -0.915 57.267 58.200 -0.030 0.000 0.969 50 S CB 0.821 63.953 63.200 -0.114 0.000 1.059 50 S HN 0.693 nan 8.310 nan 0.000 0.482 51 N N 2.960 121.676 118.700 0.025 0.000 2.331 51 N HA -0.049 4.691 4.740 0.000 0.000 0.180 51 N C 0.853 176.325 175.510 -0.063 0.000 1.019 51 N CA 1.070 54.142 53.050 0.036 0.000 0.881 51 N CB -0.034 38.456 38.487 0.004 0.000 0.972 51 N HN 0.698 nan 8.380 nan 0.000 0.435 52 E N 0.554 120.734 120.200 -0.035 0.000 2.478 52 E HA 0.067 4.417 4.350 0.000 0.000 0.198 52 E C 1.510 177.952 176.600 -0.263 0.000 1.046 52 E CA 0.403 56.730 56.400 -0.122 0.000 0.870 52 E CB -0.077 29.595 29.700 -0.046 0.000 0.818 52 E HN 0.292 nan 8.360 nan 0.000 0.527 53 A N 0.565 123.242 122.820 -0.239 0.000 2.167 53 A HA 0.022 4.342 4.320 0.000 0.000 0.214 53 A C 1.996 179.487 177.584 -0.156 0.000 1.151 53 A CA 0.205 52.070 52.037 -0.286 0.000 0.735 53 A CB -0.463 18.401 19.000 -0.227 0.000 0.802 53 A HN 0.346 nan 8.150 nan 0.000 0.467 54 I N -0.381 120.101 120.570 -0.146 0.000 2.286 54 I HA -0.227 3.943 4.170 0.000 0.000 0.248 54 I C 1.523 177.533 176.117 -0.177 0.000 1.115 54 I CA 1.663 62.847 61.300 -0.194 0.000 1.392 54 I CB -0.109 37.570 38.000 -0.535 0.000 1.065 54 I HN 0.310 nan 8.210 nan 0.000 0.418 55 D N 0.943 121.230 120.400 -0.189 0.000 2.117 55 D HA -0.185 4.455 4.640 0.000 0.000 0.197 55 D C 1.575 177.793 176.300 -0.137 0.000 0.987 55 D CA 1.289 55.194 54.000 -0.159 0.000 0.829 55 D CB -0.104 40.603 40.800 -0.155 0.000 0.961 55 D HN 0.420 nan 8.370 nan 0.000 0.460 56 K N 0.663 120.971 120.400 -0.155 0.000 2.410 56 K HA 0.277 4.597 4.320 0.000 0.000 0.200 56 K C 0.316 176.844 176.600 -0.120 0.000 1.023 56 K CA -0.318 55.887 56.287 -0.137 0.000 1.149 56 K CB 0.902 33.305 32.500 -0.162 0.000 0.859 56 K HN -0.026 nan 8.250 nan 0.000 0.514 57 A N 2.167 124.923 122.820 -0.106 0.000 2.587 57 A HA -0.074 4.246 4.320 0.000 0.000 0.235 57 A C 0.128 177.670 177.584 -0.070 0.000 1.044 57 A CA 0.385 52.375 52.037 -0.079 0.000 0.754 57 A CB 0.086 19.064 19.000 -0.037 0.000 0.968 57 A HN 0.286 nan 8.150 nan 0.000 0.509 58 E N 0.560 120.717 120.200 -0.072 0.000 2.369 58 E HA 0.297 4.647 4.350 0.000 0.000 0.255 58 E C -0.399 176.177 176.600 -0.040 0.000 1.172 58 E CA -0.057 56.309 56.400 -0.058 0.000 0.932 58 E CB 0.508 30.168 29.700 -0.066 0.000 1.040 58 E HN 0.840 nan 8.360 nan 0.000 0.454 59 D N -0.140 120.241 120.400 -0.031 0.000 2.592 59 D HA 0.085 4.725 4.640 0.000 0.000 0.259 59 D C 0.437 176.724 176.300 -0.022 0.000 1.144 59 D CA -0.655 53.330 54.000 -0.024 0.000 1.080 59 D CB 0.389 41.176 40.800 -0.022 0.000 1.225 59 D HN 0.210 nan 8.370 nan 0.000 0.619 60 M N -0.168 119.417 119.600 -0.026 0.000 2.446 60 M HA -0.005 4.475 4.480 0.000 0.000 0.263 60 M C 0.353 176.655 176.300 0.003 0.000 1.066 60 M CA 1.191 56.479 55.300 -0.021 0.000 1.087 60 M CB -0.470 32.109 32.600 -0.035 0.000 1.406 60 M HN 0.331 nan 8.290 nan 0.000 0.459 61 D N -0.306 120.095 120.400 0.002 0.000 2.339 61 D HA 0.172 4.812 4.640 0.000 0.000 0.217 61 D C 0.938 177.246 176.300 0.013 0.000 1.050 61 D CA 0.278 54.284 54.000 0.010 0.000 0.856 61 D CB -0.148 40.655 40.800 0.005 0.000 0.922 61 D HN 0.347 nan 8.370 nan 0.000 0.518 62 G N 1.389 110.195 108.800 0.010 0.000 2.588 62 G HA2 0.233 4.193 3.960 0.000 0.000 0.281 62 G HA3 0.233 4.193 3.960 0.000 0.000 0.281 62 G C -1.370 173.549 174.900 0.032 0.000 1.236 62 G CA -0.799 44.306 45.100 0.009 0.000 0.969 62 G HN -0.109 nan 8.290 nan 0.000 0.504 63 P HA -0.063 nan 4.420 nan 0.000 0.218 63 P C 1.682 179.052 177.300 0.117 0.000 1.149 63 P CA 1.353 64.491 63.100 0.064 0.000 0.817 63 P CB 0.078 31.796 31.700 0.030 0.000 0.785 64 T N 0.169 114.761 114.554 0.065 0.000 2.737 64 T HA -0.058 4.293 4.350 0.000 0.000 0.265 64 T C 2.022 176.873 174.700 0.251 0.000 1.038 64 T CA 1.149 63.318 62.100 0.114 0.000 1.144 64 T CB -0.925 67.907 68.868 -0.060 0.000 0.866 64 T HN -0.128 nan 8.240 nan 0.000 0.434 65 V N 1.890 121.893 119.914 0.148 0.000 2.287 65 V HA -0.202 3.918 4.120 0.000 0.000 0.248 65 V C 2.913 179.097 176.094 0.151 0.000 1.053 65 V CA 1.764 64.150 62.300 0.144 0.000 1.027 65 V CB -1.263 30.607 31.823 0.080 0.000 0.646 65 V HN 0.533 nan 8.190 nan 0.000 0.447 66 A N -0.871 122.033 122.820 0.141 0.000 1.883 66 A HA -0.313 4.007 4.320 0.000 0.000 0.217 66 A C 1.979 179.662 177.584 0.164 0.000 1.186 66 A CA 2.216 54.327 52.037 0.124 0.000 0.624 66 A CB -1.013 18.053 19.000 0.110 0.000 0.822 66 A HN 0.763 nan 8.150 nan 0.000 0.444 67 W N 0.154 121.477 121.300 0.037 0.000 2.355 67 W HA -0.158 4.502 4.660 0.000 0.000 0.309 67 W C 1.848 178.388 176.519 0.036 0.000 1.206 67 W CA 1.772 59.146 57.345 0.047 0.000 1.284 67 W CB -0.202 29.306 29.460 0.081 0.000 1.145 67 W HN 0.328 nan 8.180 nan 0.000 0.502 68 I N 0.807 121.528 120.570 0.252 0.000 2.315 68 I HA -0.279 3.891 4.170 0.000 0.000 0.248 68 I C 2.467 178.476 176.117 -0.182 0.000 1.117 68 I CA 1.487 62.767 61.300 -0.032 0.000 1.404 68 I CB -0.299 37.842 38.000 0.234 0.000 1.071 68 I HN -0.012 nan 8.210 nan 0.000 0.419 69 R N -0.399 120.054 120.500 -0.080 0.000 2.075 69 R HA -0.129 4.211 4.340 0.000 0.000 0.232 69 R C 2.164 178.371 176.300 -0.154 0.000 1.126 69 R CA 1.970 58.007 56.100 -0.105 0.000 0.963 69 R CB -0.644 29.634 30.300 -0.037 0.000 0.858 69 R HN 0.344 nan 8.270 nan 0.000 0.435 70 T N 1.079 115.534 114.554 -0.165 0.000 2.708 70 T HA -0.140 4.210 4.350 0.000 0.000 0.266 70 T C 1.817 176.349 174.700 -0.280 0.000 1.037 70 T CA 1.042 63.030 62.100 -0.187 0.000 1.146 70 T CB -0.091 68.688 68.868 -0.149 0.000 0.865 70 T HN 0.194 nan 8.240 nan 0.000 0.435 71 Q N 0.785 120.307 119.800 -0.463 0.000 2.084 71 Q HA -0.015 4.325 4.340 0.000 0.000 0.202 71 Q C 2.765 178.561 176.000 -0.341 0.000 0.978 71 Q CA 1.580 57.082 55.803 -0.503 0.000 0.844 71 Q CB -0.788 27.463 28.738 -0.812 0.000 0.898 71 Q HN 0.576 nan 8.270 nan 0.000 0.426 72 A N 1.206 123.833 122.820 -0.322 0.000 1.892 72 A HA -0.169 4.151 4.320 0.000 0.000 0.218 72 A C 2.341 179.812 177.584 -0.190 0.000 1.188 72 A CA 2.281 54.152 52.037 -0.276 0.000 0.631 72 A CB -0.753 18.064 19.000 -0.304 0.000 0.822 72 A HN 0.391 nan 8.150 nan 0.000 0.447 73 A N -0.562 122.163 122.820 -0.158 0.000 1.898 73 A HA -0.091 4.229 4.320 0.000 0.000 0.216 73 A C 2.185 179.714 177.584 -0.092 0.000 1.181 73 A CA 1.995 53.972 52.037 -0.100 0.000 0.620 73 A CB -0.410 18.541 19.000 -0.081 0.000 0.819 73 A HN 0.493 nan 8.150 nan 0.000 0.442 74 R N 0.011 120.438 120.500 -0.122 0.000 2.075 74 R HA 0.039 4.379 4.340 0.000 0.000 0.232 74 R C 1.758 178.001 176.300 -0.095 0.000 1.126 74 R CA 1.560 57.597 56.100 -0.105 0.000 0.963 74 R CB -0.538 29.684 30.300 -0.130 0.000 0.858 74 R HN 0.489 nan 8.270 nan 0.000 0.435 75 L N -1.121 120.031 121.223 -0.120 0.000 2.270 75 L HA 0.224 4.564 4.340 0.000 0.000 0.210 75 L C 1.123 177.956 176.870 -0.061 0.000 1.104 75 L CA 0.713 55.493 54.840 -0.099 0.000 0.804 75 L CB -0.316 41.662 42.059 -0.135 0.000 0.937 75 L HN 0.632 nan 8.230 nan 0.000 0.450 76 G N 0.714 109.484 108.800 -0.050 0.000 2.176 76 G HA2 -0.182 3.778 3.960 0.000 0.000 0.252 76 G HA3 -0.182 3.778 3.960 0.000 0.000 0.252 76 G C 0.097 175.035 174.900 0.064 0.000 1.024 76 G CA 0.277 45.384 45.100 0.011 0.000 0.755 76 G HN 0.581 nan 8.290 nan 0.000 0.507 77 A N -0.983 121.827 122.820 -0.018 0.000 2.454 77 A HA 1.051 5.371 4.320 0.000 0.000 0.302 77 A C 0.342 177.747 177.584 -0.299 0.000 1.079 77 A CA 0.377 52.402 52.037 -0.021 0.000 0.731 77 A CB 1.320 20.278 19.000 -0.070 0.000 1.299 77 A HN 2.072 nan 8.150 nan 0.000 0.413 78 A N 1.412 123.886 122.820 -0.576 0.000 2.462 78 A HA 0.563 4.883 4.320 0.000 0.000 0.243 78 A C -0.143 176.966 177.584 -0.792 0.000 1.076 78 A CA 0.138 51.517 52.037 -1.097 0.000 0.773 78 A CB -0.221 17.682 19.000 -1.829 0.000 1.010 78 A HN 0.673 nan 8.150 nan 0.000 0.493 79 I N 2.057 122.163 120.570 -0.774 0.000 2.465 79 I HA 0.508 4.678 4.170 0.000 0.000 0.291 79 I C -0.037 175.798 176.117 -0.472 0.000 1.014 79 I CA -0.109 60.882 61.300 -0.516 0.000 1.093 79 I CB 1.297 39.061 38.000 -0.393 0.000 1.267 79 I HN 0.674 nan 8.210 nan 0.000 0.431 80 T N 2.184 116.562 114.554 -0.293 0.000 2.906 80 T HA 0.935 5.285 4.350 0.000 0.000 0.295 80 T C -0.030 174.645 174.700 -0.040 0.000 1.061 80 T CA -0.940 61.112 62.100 -0.079 0.000 1.000 80 T CB 2.845 71.771 68.868 0.097 0.000 1.103 80 T HN 1.088 nan 8.240 nan 0.000 0.486 81 G N 0.509 109.380 108.800 0.118 0.000 2.322 81 G HA2 0.528 4.488 3.960 0.000 0.000 0.295 81 G HA3 0.528 4.488 3.960 0.000 0.000 0.295 81 G C -1.185 173.946 174.900 0.385 0.000 1.369 81 G CA -0.282 44.939 45.100 0.202 0.000 0.821 81 G HN 1.174 nan 8.290 nan 0.000 0.536 82 S N -1.636 114.307 115.700 0.406 0.000 2.607 82 S HA 0.894 5.364 4.470 0.000 0.000 0.303 82 S C -0.804 173.842 174.600 0.078 0.000 1.086 82 S CA -0.675 57.681 58.200 0.260 0.000 0.995 82 S CB 2.121 65.451 63.200 0.218 0.000 1.084 82 S HN 1.499 nan 8.310 nan 0.000 0.507 83 V N 1.466 121.368 119.914 -0.020 0.000 2.888 83 V HA 0.413 4.533 4.120 0.000 0.000 0.309 83 V C -1.043 174.998 176.094 -0.088 0.000 1.114 83 V CA -0.976 61.218 62.300 -0.177 0.000 0.940 83 V CB 1.961 33.636 31.823 -0.247 0.000 1.021 83 V HN 0.961 nan 8.190 nan 0.000 0.426 84 Q N 3.159 122.889 119.800 -0.116 0.000 2.255 84 Q HA 0.513 4.853 4.340 0.000 0.000 0.280 84 Q C -0.969 175.015 176.000 -0.026 0.000 1.068 84 Q CA 0.805 56.569 55.803 -0.064 0.000 0.911 84 Q CB 0.439 29.151 28.738 -0.042 0.000 1.157 84 Q HN 0.526 nan 8.270 nan 0.000 0.380 85 L N 2.287 123.530 121.223 0.034 0.000 2.438 85 L HA 0.504 4.845 4.340 0.000 0.000 0.270 85 L C -0.489 176.432 176.870 0.085 0.000 0.972 85 L CA -0.734 54.123 54.840 0.027 0.000 0.831 85 L CB 2.132 44.187 42.059 -0.007 0.000 1.273 85 L HN 0.511 nan 8.230 nan 0.000 0.405 86 R N 1.661 122.185 120.500 0.039 0.000 2.349 86 R HA 0.616 4.956 4.340 0.000 0.000 0.299 86 R C -0.399 175.935 176.300 0.058 0.000 1.027 86 R CA -0.077 56.048 56.100 0.043 0.000 0.958 86 R CB 1.393 31.687 30.300 -0.011 0.000 1.047 86 R HN 0.750 nan 8.270 nan 0.000 0.468 87 T N -0.935 113.687 114.554 0.113 0.000 2.831 87 T HA 0.223 4.573 4.350 0.000 0.000 0.287 87 T C 0.648 175.359 174.700 0.018 0.000 1.070 87 T CA -0.873 61.276 62.100 0.081 0.000 1.010 87 T CB 1.576 70.542 68.868 0.163 0.000 1.264 87 T HN 0.599 nan 8.240 nan 0.000 0.532 88 E N -0.497 119.644 120.200 -0.099 0.000 2.472 88 E HA -0.090 4.261 4.350 0.000 0.000 0.200 88 E C 0.890 177.343 176.600 -0.244 0.000 1.046 88 E CA 0.893 57.169 56.400 -0.206 0.000 0.871 88 E CB -0.147 29.381 29.700 -0.286 0.000 0.806 88 E HN 0.698 nan 8.360 nan 0.000 0.533 89 H N -1.194 117.956 119.070 0.134 0.000 2.586 89 H HA 0.262 4.818 4.556 0.000 0.000 0.273 89 H C 0.777 176.152 175.328 0.079 0.000 0.997 89 H CA 0.032 56.179 56.048 0.165 0.000 1.177 89 H CB 1.157 31.086 29.762 0.278 0.000 1.471 89 H HN 0.162 nan 8.280 nan 0.000 0.538 90 G N -0.206 108.640 108.800 0.076 0.000 2.346 90 G HA2 0.015 3.975 3.960 0.000 0.000 0.294 90 G HA3 0.015 3.975 3.960 0.000 0.000 0.294 90 G C -1.733 173.008 174.900 -0.265 0.000 1.294 90 G CA -0.713 44.268 45.100 -0.199 0.000 0.962 90 G HN 0.025 nan 8.290 nan 0.000 0.508 91 V N 0.666 120.363 119.914 -0.361 0.000 2.398 91 V HA 0.727 4.847 4.120 0.000 0.000 0.286 91 V C -0.493 175.458 176.094 -0.239 0.000 1.026 91 V CA -0.390 61.820 62.300 -0.150 0.000 0.868 91 V CB 0.868 32.681 31.823 -0.017 0.000 0.982 91 V HN 0.570 nan 8.190 nan 0.000 0.443 92 F N 2.193 122.193 119.950 0.083 0.000 2.507 92 F HA 0.471 4.998 4.527 0.000 0.000 0.327 92 F C 0.647 176.421 175.800 -0.043 0.000 1.068 92 F CA -0.819 57.199 58.000 0.030 0.000 0.965 92 F CB 1.294 40.281 39.000 -0.021 0.000 1.192 92 F HN 0.364 nan 8.300 nan 0.000 0.476 93 N N 2.519 121.276 118.700 0.096 0.000 2.482 93 N HA 0.104 4.845 4.740 0.000 0.000 0.242 93 N C -0.909 174.648 175.510 0.078 0.000 1.100 93 N CA -0.200 52.858 53.050 0.015 0.000 0.946 93 N CB 0.178 38.668 38.487 0.005 0.000 1.227 93 N HN 0.604 nan 8.380 nan 0.000 0.508 94 R N 4.218 124.765 120.500 0.077 0.000 2.246 94 R HA 0.306 4.646 4.340 0.000 0.000 0.332 94 R C -0.494 175.894 176.300 0.146 0.000 0.974 94 R CA -0.671 55.474 56.100 0.076 0.000 0.837 94 R CB 0.627 30.927 30.300 0.001 0.000 1.145 94 R HN 0.480 nan 8.270 nan 0.000 0.467 95 L N 5.953 127.311 121.223 0.224 0.000 2.367 95 L HA 0.311 4.652 4.340 0.000 0.000 0.275 95 L C -1.180 175.886 176.870 0.327 0.000 1.129 95 L CA -0.208 54.817 54.840 0.308 0.000 0.839 95 L CB 0.526 42.835 42.059 0.416 0.000 1.133 95 L HN 0.633 nan 8.230 nan 0.000 0.453 96 L N 5.723 127.127 121.223 0.302 0.000 2.317 96 L HA 0.360 4.701 4.340 0.000 0.000 0.281 96 L C -0.816 176.229 176.870 0.290 0.000 1.024 96 L CA -0.358 54.656 54.840 0.290 0.000 0.810 96 L CB 1.579 43.778 42.059 0.232 0.000 1.240 96 L HN 0.706 nan 8.230 nan 0.000 0.427 97 W N 4.396 125.737 121.300 0.068 0.000 2.413 97 W HA 0.672 5.332 4.660 0.000 0.000 0.308 97 W C -1.193 175.285 176.519 -0.069 0.000 0.997 97 W CA -0.796 56.534 57.345 -0.025 0.000 1.447 97 W CB 1.554 30.994 29.460 -0.034 0.000 1.263 97 W HN 0.523 nan 8.180 nan 0.000 0.416 98 A N 3.929 126.477 122.820 -0.454 0.000 2.304 98 A HA 0.719 5.039 4.320 0.000 0.000 0.323 98 A C -0.036 177.179 177.584 -0.615 0.000 1.195 98 A CA -0.276 51.539 52.037 -0.370 0.000 0.826 98 A CB 0.963 19.823 19.000 -0.234 0.000 1.184 98 A HN 0.447 nan 8.150 nan 0.000 0.496 99 T N 0.368 114.649 114.554 -0.455 0.000 2.940 99 T HA 0.586 4.936 4.350 0.000 0.000 0.288 99 T C -2.326 172.203 174.700 -0.285 0.000 1.033 99 T CA -1.922 59.850 62.100 -0.546 0.000 1.033 99 T CB 1.528 70.076 68.868 -0.533 0.000 1.079 99 T HN 0.197 nan 8.240 nan 0.000 0.496 100 P HA -0.125 nan 4.420 nan 0.000 0.218 100 P C 1.117 178.401 177.300 -0.027 0.000 1.146 100 P CA 1.141 64.195 63.100 -0.076 0.000 0.813 100 P CB -0.061 31.664 31.700 0.041 0.000 0.778 101 D N -1.722 118.682 120.400 0.007 0.000 2.371 101 D HA -0.010 4.630 4.640 0.000 0.000 0.221 101 D C 1.476 177.778 176.300 0.004 0.000 0.986 101 D CA 1.095 55.112 54.000 0.029 0.000 0.899 101 D CB -0.972 39.872 40.800 0.072 0.000 0.902 101 D HN 0.258 nan 8.370 nan 0.000 0.530 102 G N -0.535 108.249 108.800 -0.027 0.000 2.176 102 G HA2 -0.128 3.832 3.960 0.000 0.000 0.232 102 G HA3 -0.128 3.832 3.960 0.000 0.000 0.232 102 G C 0.489 175.384 174.900 -0.009 0.000 0.986 102 G CA 0.212 45.297 45.100 -0.025 0.000 0.643 102 G HN 0.811 nan 8.290 nan 0.000 0.522 103 A N -0.399 122.420 122.820 -0.001 0.000 2.386 103 A HA 0.769 5.089 4.320 0.000 0.000 0.248 103 A C -0.142 177.459 177.584 0.028 0.000 1.082 103 A CA 0.641 52.696 52.037 0.029 0.000 0.789 103 A CB 1.039 20.073 19.000 0.056 0.000 1.025 103 A HN 1.529 nan 8.150 nan 0.000 0.490 104 L N 0.766 122.035 121.223 0.077 0.000 2.436 104 L HA 0.473 4.813 4.340 0.000 0.000 0.268 104 L C -0.398 176.573 176.870 0.170 0.000 0.974 104 L CA 0.070 54.981 54.840 0.118 0.000 0.826 104 L CB 1.974 44.103 42.059 0.117 0.000 1.291 104 L HN 0.905 nan 8.230 nan 0.000 0.406 105 Q N 2.835 122.774 119.800 0.231 0.000 2.378 105 Q HA 0.657 4.997 4.340 0.000 0.000 0.276 105 Q C -1.794 174.360 176.000 0.256 0.000 1.083 105 Q CA -0.762 55.133 55.803 0.154 0.000 0.856 105 Q CB 2.902 31.686 28.738 0.077 0.000 1.383 105 Q HN 0.624 nan 8.270 nan 0.000 0.458 106 Y N -2.035 118.342 120.300 0.128 0.000 2.625 106 Y HA 0.652 5.202 4.550 0.000 0.000 0.338 106 Y C -1.987 174.012 175.900 0.165 0.000 1.123 106 Y CA -1.397 56.789 58.100 0.143 0.000 1.046 106 Y CB 1.256 39.767 38.460 0.084 0.000 1.299 106 Y HN 0.667 nan 8.280 nan 0.000 0.464 107 Y N 1.778 122.250 120.300 0.288 0.000 2.331 107 Y HA 0.480 5.030 4.550 0.000 0.000 0.326 107 Y C -1.588 174.460 175.900 0.247 0.000 1.020 107 Y CA -0.923 57.291 58.100 0.190 0.000 1.136 107 Y CB 1.333 39.863 38.460 0.116 0.000 1.157 107 Y HN 0.743 nan 8.280 nan 0.000 0.444 108 D N 6.498 126.702 120.400 -0.327 0.000 2.317 108 D HA 0.078 4.718 4.640 0.000 0.000 0.252 108 D C -0.476 175.360 176.300 -0.773 0.000 1.174 108 D CA -0.175 53.605 54.000 -0.366 0.000 0.866 108 D CB 1.512 42.180 40.800 -0.220 0.000 1.127 108 D HN 0.560 nan 8.370 nan 0.000 0.467 109 K N 2.406 122.516 120.400 -0.484 0.000 2.473 109 K HA -0.123 4.197 4.320 0.000 0.000 0.277 109 K C 1.219 177.754 176.600 -0.108 0.000 1.052 109 K CA 0.168 56.311 56.287 -0.241 0.000 1.114 109 K CB 0.665 33.228 32.500 0.106 0.000 0.869 109 K HN 0.377 nan 8.250 nan 0.000 0.481 110 R N 3.079 123.540 120.500 -0.065 0.000 2.093 110 R HA -0.056 4.284 4.340 0.000 0.000 0.224 110 R C -0.042 176.030 176.300 -0.380 0.000 1.101 110 R CA 1.045 56.964 56.100 -0.302 0.000 0.979 110 R CB 0.108 29.985 30.300 -0.704 0.000 0.877 110 R HN 0.677 nan 8.270 nan 0.000 0.441 111 H N 0.543 119.617 119.070 0.007 0.000 2.690 111 H HA 0.260 4.816 4.556 0.000 0.000 0.280 111 H C -0.799 174.761 175.328 0.388 0.000 1.138 111 H CA -0.516 55.552 56.048 0.033 0.000 1.241 111 H CB 0.951 30.534 29.762 -0.298 0.000 1.394 111 H HN 0.031 nan 8.280 nan 0.000 0.489 112 L N 2.472 123.932 121.223 0.395 0.000 2.426 112 L HA 0.044 4.384 4.340 0.000 0.000 0.271 112 L C 0.314 177.439 176.870 0.426 0.000 1.169 112 L CA -0.421 54.664 54.840 0.410 0.000 0.836 112 L CB 0.333 42.581 42.059 0.314 0.000 1.112 112 L HN 0.525 nan 8.230 nan 0.000 0.465 113 F N 4.025 124.062 119.950 0.144 0.000 2.556 113 F HA 0.101 4.628 4.527 0.000 0.000 0.344 113 F C 1.605 177.321 175.800 -0.141 0.000 1.255 113 F CA -0.644 57.183 58.000 -0.289 0.000 1.091 113 F CB -0.075 38.864 39.000 -0.101 0.000 1.325 113 F HN 0.455 nan 8.300 nan 0.000 0.627 114 R N 3.441 123.637 120.500 -0.507 0.000 2.115 114 R HA -0.185 4.155 4.340 0.000 0.000 0.230 114 R C 1.649 177.630 176.300 -0.531 0.000 1.111 114 R CA 1.510 57.249 56.100 -0.600 0.000 0.976 114 R CB -0.943 28.896 30.300 -0.769 0.000 0.870 114 R HN 0.506 nan 8.270 nan 0.000 0.445 115 F N 1.826 121.166 119.950 -1.016 0.000 2.216 115 F HA 0.081 4.608 4.527 0.000 0.000 0.300 115 F C 1.855 177.230 175.800 -0.708 0.000 1.085 115 F CA 1.767 59.249 58.000 -0.864 0.000 1.326 115 F CB -0.216 38.238 39.000 -0.910 0.000 1.027 115 F HN 0.167 nan 8.300 nan 0.000 0.497 116 G N -0.701 107.568 108.800 -0.884 0.000 3.284 116 G HA2 0.005 3.965 3.960 0.000 0.000 0.236 116 G HA3 0.005 3.965 3.960 0.000 0.000 0.236 116 G C 0.327 175.253 174.900 0.044 0.000 1.158 116 G CA 0.309 45.335 45.100 -0.123 0.000 0.774 116 G HN 0.537 nan 8.290 nan 0.000 0.545 117 N N -0.568 118.142 118.700 0.016 0.000 2.753 117 N HA -0.209 4.531 4.740 0.000 0.000 0.251 117 N C 1.278 176.907 175.510 0.198 0.000 1.097 117 N CA 0.699 53.842 53.050 0.155 0.000 0.786 117 N CB -0.572 37.917 38.487 0.004 0.000 1.137 117 N HN 0.578 nan 8.380 nan 0.000 0.566 118 E N 0.506 120.901 120.200 0.325 0.000 2.204 118 E HA -0.222 4.128 4.350 0.000 0.000 0.195 118 E C 1.619 178.434 176.600 0.358 0.000 0.990 118 E CA 1.652 58.273 56.400 0.370 0.000 0.821 118 E CB -0.015 29.956 29.700 0.452 0.000 0.750 118 E HN 0.797 nan 8.360 nan 0.000 0.477 119 H N -1.110 118.042 119.070 0.136 0.000 2.524 119 H HA 0.009 4.565 4.556 0.000 0.000 0.282 119 H C 2.012 177.363 175.328 0.039 0.000 1.016 119 H CA 0.579 56.685 56.048 0.097 0.000 1.270 119 H CB -0.123 29.685 29.762 0.077 0.000 1.394 119 H HN 0.142 nan 8.280 nan 0.000 0.568 120 L N 0.155 121.120 121.223 -0.429 0.000 2.027 120 L HA -0.026 4.314 4.340 0.000 0.000 0.206 120 L C 2.417 179.144 176.870 -0.238 0.000 1.074 120 L CA 1.477 56.072 54.840 -0.409 0.000 0.745 120 L CB -0.179 41.654 42.059 -0.377 0.000 0.898 120 L HN 0.325 nan 8.230 nan 0.000 0.433 121 R N -2.384 117.973 120.500 -0.237 0.000 2.342 121 R HA 0.154 4.494 4.340 0.000 0.000 0.204 121 R C -0.002 176.086 176.300 -0.354 0.000 0.882 121 R CA -0.171 55.736 56.100 -0.321 0.000 1.041 121 R CB 0.342 30.384 30.300 -0.430 0.000 1.188 121 R HN 0.136 nan 8.270 nan 0.000 0.598 122 Y N 0.889 121.107 120.300 -0.137 0.000 2.300 122 Y HA 0.348 4.898 4.550 0.000 0.000 0.328 122 Y C 0.641 176.425 175.900 -0.194 0.000 1.270 122 Y CA -0.792 57.209 58.100 -0.166 0.000 1.352 122 Y CB 0.786 39.187 38.460 -0.099 0.000 1.286 122 Y HN 0.004 nan 8.280 nan 0.000 0.536 123 A N 1.411 124.118 122.820 -0.188 0.000 2.306 123 A HA 0.780 5.100 4.320 0.000 0.000 0.314 123 A C -0.556 176.964 177.584 -0.106 0.000 1.164 123 A CA -0.463 51.379 52.037 -0.324 0.000 0.822 123 A CB 0.236 18.712 19.000 -0.872 0.000 1.130 123 A HN 0.799 nan 8.150 nan 0.000 0.496 124 A N 1.494 124.353 122.820 0.065 0.000 2.304 124 A HA 0.705 5.025 4.320 0.000 0.000 0.301 124 A C 0.809 178.536 177.584 0.238 0.000 1.132 124 A CA 0.107 52.226 52.037 0.138 0.000 0.819 124 A CB 0.367 19.400 19.000 0.055 0.000 1.094 124 A HN 1.570 nan 8.150 nan 0.000 0.492 125 G N -0.637 108.239 108.800 0.126 0.000 2.516 125 G HA2 0.453 4.413 3.960 0.000 0.000 0.276 125 G HA3 0.453 4.413 3.960 0.000 0.000 0.276 125 G C 0.533 175.418 174.900 -0.024 0.000 1.390 125 G CA 0.366 45.484 45.100 0.030 0.000 1.050 125 G HN 0.956 nan 8.290 nan 0.000 0.519 126 R N -1.936 118.566 120.500 0.004 0.000 3.969 126 R HA 0.138 4.478 4.340 0.000 0.000 0.120 126 R C -0.248 176.147 176.300 0.159 0.000 0.681 126 R CA 0.017 56.120 56.100 0.005 0.000 1.259 126 R CB -0.093 30.222 30.300 0.025 0.000 1.619 126 R HN 0.496 nan 8.270 nan 0.000 0.452 127 E N 1.715 122.041 120.200 0.210 0.000 2.366 127 E HA 0.177 4.527 4.350 0.000 0.000 0.266 127 E C -0.721 176.167 176.600 0.479 0.000 1.051 127 E CA -0.300 56.268 56.400 0.280 0.000 0.884 127 E CB 0.966 30.750 29.700 0.141 0.000 1.006 127 E HN 0.121 nan 8.360 nan 0.000 0.417 128 R N 1.513 122.221 120.500 0.347 0.000 2.459 128 R HA 0.394 4.734 4.340 0.000 0.000 0.281 128 R C -1.085 175.189 176.300 -0.044 0.000 1.050 128 R CA -0.777 55.369 56.100 0.077 0.000 1.055 128 R CB 0.483 30.564 30.300 -0.365 0.000 1.045 128 R HN 0.459 nan 8.270 nan 0.000 0.495 129 L N 4.224 125.324 121.223 -0.205 0.000 2.296 129 L HA 0.427 4.767 4.340 0.000 0.000 0.286 129 L C -1.541 175.149 176.870 -0.301 0.000 1.023 129 L CA -0.210 54.509 54.840 -0.201 0.000 0.812 129 L CB 1.344 43.307 42.059 -0.160 0.000 1.223 129 L HN 0.663 nan 8.230 nan 0.000 0.421 130 C N 5.031 124.187 119.300 -0.239 0.000 2.441 130 C HA 0.820 5.280 4.460 0.000 0.000 0.318 130 C C -0.068 174.768 174.990 -0.256 0.000 1.222 130 C CA -0.834 58.036 59.018 -0.247 0.000 1.474 130 C CB 1.257 28.925 27.740 -0.121 0.000 2.125 130 C HN 0.738 nan 8.230 nan 0.000 0.479 131 V N 0.935 120.631 119.914 -0.363 0.000 3.046 131 V HA 0.741 4.861 4.120 0.000 0.000 0.316 131 V C -0.793 175.209 176.094 -0.153 0.000 1.104 131 V CA -0.586 61.499 62.300 -0.359 0.000 1.006 131 V CB 1.904 33.222 31.823 -0.840 0.000 1.058 131 V HN 0.842 nan 8.190 nan 0.000 0.440 132 E N 2.237 122.446 120.200 0.016 0.000 2.187 132 E HA 0.419 4.769 4.350 0.000 0.000 0.268 132 E C -1.691 175.152 176.600 0.406 0.000 0.896 132 E CA -0.360 56.139 56.400 0.166 0.000 0.766 132 E CB 2.516 32.281 29.700 0.110 0.000 1.142 132 E HN 0.841 nan 8.360 nan 0.000 0.408 133 W N 4.041 125.469 121.300 0.212 0.000 3.211 133 W HA 0.151 4.811 4.660 0.000 0.000 0.335 133 W C -0.647 176.053 176.519 0.301 0.000 1.113 133 W CA -0.739 56.777 57.345 0.285 0.000 1.235 133 W CB 1.054 30.778 29.460 0.439 0.000 1.365 133 W HN 0.569 nan 8.180 nan 0.000 0.476 134 K N 3.668 123.822 120.400 -0.411 0.000 3.012 134 K HA -0.240 4.080 4.320 0.000 0.000 0.259 134 K C 0.824 177.498 176.600 0.123 0.000 0.989 134 K CA 1.407 57.575 56.287 -0.198 0.000 0.728 134 K CB -1.586 30.733 32.500 -0.302 0.000 1.260 134 K HN 1.099 nan 8.250 nan 0.000 0.480 135 G N -1.261 107.570 108.800 0.051 0.000 2.205 135 G HA2 -0.295 3.665 3.960 0.000 0.000 0.261 135 G HA3 -0.295 3.665 3.960 0.000 0.000 0.261 135 G C -0.233 174.633 174.900 -0.058 0.000 0.980 135 G CA 0.444 45.507 45.100 -0.061 0.000 0.632 135 G HN 0.317 nan 8.290 nan 0.000 0.533 136 W N 0.922 122.230 121.300 0.015 0.000 2.351 136 W HA 0.729 5.389 4.660 0.000 0.000 0.311 136 W C 0.833 177.402 176.519 0.085 0.000 1.168 136 W CA -0.885 56.499 57.345 0.065 0.000 1.200 136 W CB 0.765 30.286 29.460 0.103 0.000 1.221 136 W HN 0.171 nan 8.180 nan 0.000 0.519 137 R N 4.080 124.726 120.500 0.243 0.000 2.265 137 R HA 0.596 4.936 4.340 0.000 0.000 0.319 137 R C -0.904 175.521 176.300 0.208 0.000 1.006 137 R CA -0.266 55.937 56.100 0.171 0.000 0.880 137 R CB 0.315 30.680 30.300 0.108 0.000 1.077 137 R HN 0.565 nan 8.270 nan 0.000 0.454 138 I N 3.583 124.175 120.570 0.036 0.000 2.498 138 I HA 0.228 4.398 4.170 0.000 0.000 0.290 138 I C -0.479 175.431 176.117 -0.344 0.000 1.032 138 I CA -0.761 60.481 61.300 -0.097 0.000 1.073 138 I CB 2.094 40.017 38.000 -0.128 0.000 1.251 138 I HN 0.623 nan 8.210 nan 0.000 0.426 139 N N 7.732 126.119 118.700 -0.522 0.000 2.621 139 N HA 0.390 5.130 4.740 0.000 0.000 0.237 139 N C -2.803 172.325 175.510 -0.635 0.000 0.997 139 N CA -1.475 51.153 53.050 -0.704 0.000 0.918 139 N CB 1.571 39.327 38.487 -1.218 0.000 1.122 139 N HN 0.212 nan 8.380 nan 0.000 0.510 140 P HA 0.218 nan 4.420 nan 0.000 0.287 140 P C -0.942 176.081 177.300 -0.461 0.000 1.281 140 P CA -0.112 62.762 63.100 -0.377 0.000 0.781 140 P CB 1.346 32.959 31.700 -0.144 0.000 0.903 141 Q N 0.994 120.540 119.800 -0.423 0.000 2.552 141 Q HA 0.657 4.997 4.340 0.000 0.000 0.289 141 Q C -1.091 175.049 176.000 0.232 0.000 1.097 141 Q CA -1.226 54.469 55.803 -0.180 0.000 0.812 141 Q CB 2.285 30.890 28.738 -0.221 0.000 1.460 141 Q HN 0.114 nan 8.270 nan 0.000 0.452 142 V N 0.549 120.789 119.914 0.543 0.000 2.443 142 V HA 0.164 4.284 4.120 0.000 0.000 0.293 142 V C 0.656 177.103 176.094 0.587 0.000 1.021 142 V CA -0.615 62.005 62.300 0.532 0.000 0.848 142 V CB 0.821 32.931 31.823 0.477 0.000 0.998 142 V HN 1.124 nan 8.190 nan 0.000 0.424 143 C N 4.132 123.788 119.300 0.592 0.000 5.666 143 C HA -0.396 4.064 4.460 0.000 0.000 0.316 143 C C 2.163 177.563 174.990 0.684 0.000 2.344 143 C CA 2.385 61.749 59.018 0.577 0.000 2.121 143 C CB -1.704 26.172 27.740 0.227 0.000 3.232 143 C HN 1.023 nan 8.230 nan 0.000 0.389 144 Y N 1.633 122.121 120.300 0.314 0.000 2.228 144 Y HA -0.248 4.302 4.550 0.000 0.000 0.285 144 Y C 2.158 178.405 175.900 0.579 0.000 1.178 144 Y CA 1.883 60.194 58.100 0.352 0.000 1.202 144 Y CB -0.386 38.297 38.460 0.372 0.000 0.974 144 Y HN 0.637 nan 8.280 nan 0.000 0.527 145 D N 0.470 121.266 120.400 0.660 0.000 2.203 145 D HA -0.243 4.398 4.640 0.000 0.000 0.199 145 D C 2.018 178.648 176.300 0.550 0.000 0.997 145 D CA 1.322 55.725 54.000 0.671 0.000 0.863 145 D CB -0.475 40.799 40.800 0.789 0.000 0.928 145 D HN 0.385 nan 8.370 nan 0.000 0.458 146 L N 0.972 122.444 121.223 0.415 0.000 2.189 146 L HA -0.142 4.198 4.340 0.000 0.000 0.214 146 L C 1.722 178.536 176.870 -0.093 0.000 1.097 146 L CA 1.590 56.391 54.840 -0.065 0.000 0.764 146 L CB -0.196 41.610 42.059 -0.421 0.000 0.900 146 L HN -0.102 nan 8.230 nan 0.000 0.436 147 R N -1.544 118.865 120.500 -0.152 0.000 2.319 147 R HA 0.078 4.418 4.340 0.000 0.000 0.204 147 R C -0.401 175.336 176.300 -0.938 0.000 0.954 147 R CA 0.031 55.803 56.100 -0.546 0.000 1.066 147 R CB -0.131 29.726 30.300 -0.738 0.000 0.991 147 R HN 0.238 nan 8.270 nan 0.000 0.486 148 F N 0.862 120.722 119.950 -0.149 0.000 2.453 148 F HA 0.293 4.821 4.527 0.000 0.000 0.358 148 F C -1.534 174.292 175.800 0.042 0.000 1.129 148 F CA -2.432 55.482 58.000 -0.143 0.000 1.200 148 F CB 1.640 40.351 39.000 -0.481 0.000 1.431 148 F HN -0.155 nan 8.300 nan 0.000 0.503 149 P HA -0.123 nan 4.420 nan 0.000 0.221 149 P C 1.610 178.996 177.300 0.143 0.000 1.150 149 P CA 1.027 64.191 63.100 0.107 0.000 0.800 149 P CB 0.495 32.208 31.700 0.023 0.000 0.787 150 V N -0.525 119.469 119.914 0.133 0.000 2.307 150 V HA -0.199 3.921 4.120 0.000 0.000 0.245 150 V C 2.430 178.700 176.094 0.294 0.000 1.045 150 V CA 1.637 63.973 62.300 0.059 0.000 1.024 150 V CB -1.459 30.345 31.823 -0.033 0.000 0.651 150 V HN -0.030 nan 8.190 nan 0.000 0.449 151 F N 0.011 120.112 119.950 0.252 0.000 2.293 151 F HA -0.169 4.358 4.527 0.000 0.000 0.300 151 F C 2.206 178.181 175.800 0.293 0.000 1.086 151 F CA 1.437 59.624 58.000 0.311 0.000 1.375 151 F CB -0.063 39.187 39.000 0.418 0.000 1.045 151 F HN 0.142 nan 8.300 nan 0.000 0.516 152 C N 0.161 119.643 119.300 0.304 0.000 2.522 152 C HA 0.101 4.562 4.460 0.000 0.000 0.271 152 C C 1.130 176.297 174.990 0.295 0.000 1.425 152 C CA -0.385 58.781 59.018 0.246 0.000 1.751 152 C CB -1.916 26.026 27.740 0.338 0.000 1.775 152 C HN 0.112 nan 8.230 nan 0.000 0.557 153 R N 2.573 123.237 120.500 0.273 0.000 2.489 153 R HA 0.037 4.377 4.340 0.000 0.000 0.287 153 R C -0.001 176.447 176.300 0.247 0.000 1.053 153 R CA 0.370 56.637 56.100 0.278 0.000 1.036 153 R CB -0.291 30.204 30.300 0.327 0.000 0.966 153 R HN 0.453 nan 8.270 nan 0.000 0.432 154 N N 3.770 122.511 118.700 0.068 0.000 2.555 154 N HA 0.079 4.819 4.740 0.000 0.000 0.244 154 N C -0.641 174.769 175.510 -0.166 0.000 1.114 154 N CA -0.372 52.432 53.050 -0.409 0.000 0.963 154 N CB 0.325 38.430 38.487 -0.636 0.000 1.276 154 N HN 0.350 nan 8.380 nan 0.000 0.510 155 R N 1.600 122.038 120.500 -0.103 0.000 2.560 155 R HA 0.214 4.554 4.340 0.000 0.000 0.270 155 R C -0.621 175.668 176.300 -0.018 0.000 1.074 155 R CA -0.277 55.812 56.100 -0.019 0.000 1.140 155 R CB 0.894 31.145 30.300 -0.081 0.000 1.073 155 R HN 0.368 nan 8.270 nan 0.000 0.527 156 F N 1.708 121.594 119.950 -0.106 0.000 2.436 156 F HA 0.140 4.667 4.527 0.000 0.000 0.340 156 F C 0.008 175.749 175.800 -0.098 0.000 1.113 156 F CA -0.858 57.077 58.000 -0.107 0.000 1.022 156 F CB 0.958 39.904 39.000 -0.089 0.000 1.128 156 F HN 0.713 nan 8.300 nan 0.000 0.466 157 D N 3.552 123.375 120.400 -0.962 0.000 2.723 157 D HA -0.171 4.469 4.640 0.000 0.000 0.236 157 D C -0.436 175.658 176.300 -0.344 0.000 1.138 157 D CA 1.090 54.656 54.000 -0.724 0.000 0.676 157 D CB -0.799 39.552 40.800 -0.748 0.000 1.069 157 D HN 0.269 nan 8.370 nan 0.000 0.430 158 V N -0.211 119.538 119.914 -0.274 0.000 3.938 158 V HA 0.129 4.249 4.120 0.000 0.000 0.193 158 V C 2.147 178.140 176.094 -0.167 0.000 1.148 158 V CA 0.696 62.879 62.300 -0.195 0.000 1.354 158 V CB -0.356 31.355 31.823 -0.187 0.000 1.627 158 V HN 0.157 nan 8.190 nan 0.000 0.512 159 E N 0.428 120.539 120.200 -0.148 0.000 2.106 159 E HA -0.049 4.301 4.350 0.000 0.000 0.192 159 E C 0.697 177.225 176.600 -0.121 0.000 0.984 159 E CA 0.774 57.107 56.400 -0.112 0.000 0.806 159 E CB 0.156 29.810 29.700 -0.077 0.000 0.750 159 E HN 0.321 nan 8.360 nan 0.000 0.458 160 R N 1.179 121.583 120.500 -0.159 0.000 2.534 160 R HA 0.262 4.602 4.340 0.000 0.000 0.301 160 R C -2.614 173.547 176.300 -0.231 0.000 0.961 160 R CA -2.262 53.741 56.100 -0.162 0.000 0.871 160 R CB 1.643 31.859 30.300 -0.140 0.000 1.170 160 R HN -0.056 nan 8.270 nan 0.000 0.446 161 P HA -0.015 nan 4.420 nan 0.000 0.271 161 P C 0.465 177.604 177.300 -0.268 0.000 1.233 161 P CA 0.572 63.541 63.100 -0.218 0.000 0.764 161 P CB 0.752 32.366 31.700 -0.142 0.000 0.825 162 G N 2.620 111.167 108.800 -0.421 0.000 2.179 162 G HA2 -0.252 3.709 3.960 0.000 0.000 0.257 162 G HA3 -0.252 3.709 3.960 0.000 0.000 0.257 162 G C -0.127 174.526 174.900 -0.413 0.000 1.010 162 G CA 0.135 44.976 45.100 -0.431 0.000 0.736 162 G HN 0.642 nan 8.290 nan 0.000 0.513 163 Q N -1.604 117.854 119.800 -0.571 0.000 2.553 163 Q HA 0.698 5.038 4.340 0.000 0.000 0.293 163 Q C 0.132 176.003 176.000 -0.216 0.000 1.038 163 Q CA -1.154 54.526 55.803 -0.204 0.000 0.777 163 Q CB 1.549 30.206 28.738 -0.135 0.000 1.487 163 Q HN 0.196 nan 8.270 nan 0.000 0.426 164 L N 1.451 122.682 121.223 0.014 0.000 2.467 164 L HA 0.004 4.344 4.340 0.000 0.000 0.270 164 L C 0.721 177.480 176.870 -0.184 0.000 1.205 164 L CA -0.086 54.716 54.840 -0.063 0.000 0.828 164 L CB 0.347 42.353 42.059 -0.087 0.000 1.101 164 L HN 0.717 nan 8.230 nan 0.000 0.479 165 D N 1.099 121.335 120.400 -0.273 0.000 2.133 165 D HA -0.127 4.513 4.640 0.000 0.000 0.195 165 D C -0.098 176.163 176.300 -0.064 0.000 0.997 165 D CA 1.761 55.644 54.000 -0.195 0.000 0.840 165 D CB 0.027 40.722 40.800 -0.176 0.000 0.947 165 D HN 0.326 nan 8.370 nan 0.000 0.452 166 F N -2.597 117.351 119.950 -0.003 0.000 2.711 166 F HA 0.455 4.982 4.527 0.000 0.000 0.313 166 F C 0.111 175.957 175.800 0.077 0.000 1.141 166 F CA -1.097 56.913 58.000 0.017 0.000 0.941 166 F CB 0.840 39.836 39.000 -0.007 0.000 1.349 166 F HN -0.422 nan 8.300 nan 0.000 0.464 167 D N 0.222 120.886 120.400 0.440 0.000 2.423 167 D HA 0.211 4.851 4.640 0.000 0.000 0.212 167 D C -0.524 176.171 176.300 0.659 0.000 1.060 167 D CA 0.827 55.083 54.000 0.426 0.000 0.872 167 D CB 1.594 42.554 40.800 0.267 0.000 1.012 167 D HN 0.355 nan 8.370 nan 0.000 0.503 168 L N 0.952 122.528 121.223 0.589 0.000 2.493 168 L HA 0.347 4.687 4.340 0.000 0.000 0.265 168 L C -1.486 175.454 176.870 0.117 0.000 0.954 168 L CA -0.459 54.630 54.840 0.415 0.000 0.844 168 L CB 2.448 44.700 42.059 0.322 0.000 1.302 168 L HN -0.273 nan 8.230 nan 0.000 0.405 169 Q N 4.039 123.858 119.800 0.032 0.000 2.337 169 Q HA 0.771 5.112 4.340 0.000 0.000 0.266 169 Q C -1.848 174.005 176.000 -0.244 0.000 1.023 169 Q CA -0.694 54.925 55.803 -0.306 0.000 0.829 169 Q CB 1.751 30.332 28.738 -0.261 0.000 1.306 169 Q HN 0.790 nan 8.270 nan 0.000 0.449 170 L N 3.331 124.289 121.223 -0.443 0.000 2.342 170 L HA 0.633 4.973 4.340 0.000 0.000 0.271 170 L C -1.114 175.409 176.870 -0.579 0.000 1.008 170 L CA -0.862 53.808 54.840 -0.284 0.000 0.818 170 L CB 1.414 43.408 42.059 -0.108 0.000 1.296 170 L HN 0.633 nan 8.230 nan 0.000 0.427 171 F N 1.497 121.493 119.950 0.076 0.000 2.547 171 F HA 0.558 5.085 4.527 0.000 0.000 0.316 171 F C -0.053 175.915 175.800 0.280 0.000 1.121 171 F CA -0.981 57.126 58.000 0.178 0.000 0.911 171 F CB 2.221 41.306 39.000 0.142 0.000 1.179 171 F HN 0.122 nan 8.300 nan 0.000 0.443 172 V N 0.630 120.804 119.914 0.432 0.000 2.555 172 V HA 1.022 5.142 4.120 0.000 0.000 0.302 172 V C -0.673 175.628 176.094 0.345 0.000 1.038 172 V CA -0.682 61.826 62.300 0.346 0.000 0.887 172 V CB 1.143 33.112 31.823 0.243 0.000 0.991 172 V HN 1.028 nan 8.190 nan 0.000 0.434 173 A N 3.427 126.378 122.820 0.218 0.000 2.587 173 A HA 0.786 5.106 4.320 0.000 0.000 0.293 173 A C -0.764 176.775 177.584 -0.074 0.000 1.087 173 A CA -0.839 51.248 52.037 0.083 0.000 0.692 173 A CB 1.807 20.761 19.000 -0.077 0.000 1.291 173 A HN 0.847 nan 8.150 nan 0.000 0.407 174 N N 1.815 120.422 118.700 -0.155 0.000 2.841 174 N HA 0.133 4.873 4.740 0.000 0.000 0.257 174 N C -1.672 173.808 175.510 -0.049 0.000 1.396 174 N CA -0.036 52.875 53.050 -0.231 0.000 0.823 174 N CB 0.971 39.295 38.487 -0.271 0.000 1.162 174 N HN 0.724 nan 8.380 nan 0.000 0.503 175 W N 3.680 124.837 121.300 -0.237 0.000 2.291 175 W HA 0.380 5.040 4.660 0.000 0.000 0.312 175 W C -2.780 173.671 176.519 -0.113 0.000 1.061 175 W CA -1.768 55.409 57.345 -0.279 0.000 1.296 175 W CB 1.212 30.304 29.460 -0.614 0.000 1.223 175 W HN 0.197 nan 8.180 nan 0.000 0.421 176 P HA -0.015 nan 4.420 nan 0.000 0.272 176 P C 0.988 178.252 177.300 -0.060 0.000 1.223 176 P CA 0.514 63.422 63.100 -0.319 0.000 0.784 176 P CB 0.883 32.396 31.700 -0.312 0.000 0.923 177 S N 1.668 117.296 115.700 -0.121 0.000 2.442 177 S HA -0.186 4.284 4.470 0.000 0.000 0.236 177 S C 1.859 176.521 174.600 0.102 0.000 1.007 177 S CA 1.011 59.238 58.200 0.045 0.000 0.965 177 S CB -1.312 61.969 63.200 0.134 0.000 0.773 177 S HN 0.464 nan 8.310 nan 0.000 0.504 178 A N 2.209 125.063 122.820 0.057 0.000 1.978 178 A HA -0.013 4.307 4.320 0.000 0.000 0.220 178 A C 2.163 179.814 177.584 0.111 0.000 1.170 178 A CA 1.178 53.255 52.037 0.067 0.000 0.636 178 A CB -0.360 18.662 19.000 0.036 0.000 0.810 178 A HN 0.629 nan 8.150 nan 0.000 0.448 179 R N -1.344 119.257 120.500 0.169 0.000 2.652 179 R HA 0.397 4.737 4.340 0.000 0.000 0.372 179 R C 1.517 178.132 176.300 0.525 0.000 1.104 179 R CA 0.430 56.709 56.100 0.299 0.000 1.072 179 R CB 0.176 30.591 30.300 0.192 0.000 1.367 179 R HN 0.393 nan 8.270 nan 0.000 0.577 180 A N 0.677 123.708 122.820 0.352 0.000 1.940 180 A HA -0.262 4.058 4.320 0.000 0.000 0.219 180 A C 1.793 179.523 177.584 0.244 0.000 1.176 180 A CA 1.260 53.457 52.037 0.266 0.000 0.631 180 A CB -0.479 18.631 19.000 0.184 0.000 0.814 180 A HN 0.520 nan 8.150 nan 0.000 0.446 181 Y N 0.630 121.012 120.300 0.137 0.000 2.165 181 Y HA -0.141 4.410 4.550 0.000 0.000 0.286 181 Y C 2.605 178.542 175.900 0.062 0.000 1.155 181 Y CA 1.336 59.483 58.100 0.079 0.000 1.164 181 Y CB -0.510 37.987 38.460 0.063 0.000 0.978 181 Y HN 0.313 nan 8.280 nan 0.000 0.513 182 A N 0.985 123.906 122.820 0.168 0.000 1.902 182 A HA -0.218 4.102 4.320 0.000 0.000 0.217 182 A C 2.287 179.778 177.584 -0.155 0.000 1.181 182 A CA 1.412 53.494 52.037 0.076 0.000 0.623 182 A CB -1.698 17.525 19.000 0.372 0.000 0.818 182 A HN 0.867 nan 8.150 nan 0.000 0.443 183 W N 1.226 122.185 121.300 -0.567 0.000 2.333 183 W HA -0.229 4.431 4.660 0.000 0.000 0.316 183 W C 1.788 177.909 176.519 -0.663 0.000 1.215 183 W CA 2.200 58.847 57.345 -1.164 0.000 1.278 183 W CB -0.356 28.198 29.460 -1.509 0.000 1.154 183 W HN 0.329 nan 8.180 nan 0.000 0.486 184 K N -0.275 119.902 120.400 -0.372 0.000 2.032 184 K HA -0.157 4.163 4.320 0.000 0.000 0.209 184 K C 2.038 178.358 176.600 -0.466 0.000 1.048 184 K CA 2.412 58.456 56.287 -0.404 0.000 0.927 184 K CB -0.684 31.705 32.500 -0.184 0.000 0.712 184 K HN 0.058 nan 8.250 nan 0.000 0.441 185 T N 1.836 116.090 114.554 -0.500 0.000 2.777 185 T HA -0.049 4.301 4.350 0.000 0.000 0.266 185 T C 1.888 176.356 174.700 -0.386 0.000 1.040 185 T CA 0.936 62.757 62.100 -0.466 0.000 1.141 185 T CB -0.136 68.374 68.868 -0.596 0.000 0.868 185 T HN 0.088 nan 8.240 nan 0.000 0.444 186 L N 0.448 121.418 121.223 -0.423 0.000 2.093 186 L HA 0.001 4.341 4.340 0.000 0.000 0.208 186 L C 2.463 179.057 176.870 -0.460 0.000 1.085 186 L CA 0.930 55.535 54.840 -0.391 0.000 0.755 186 L CB -0.591 41.232 42.059 -0.394 0.000 0.904 186 L HN 0.249 nan 8.230 nan 0.000 0.435 187 L N -0.516 120.324 121.223 -0.638 0.000 2.042 187 L HA -0.241 4.099 4.340 0.000 0.000 0.210 187 L C 2.814 179.481 176.870 -0.339 0.000 1.076 187 L CA 1.448 55.931 54.840 -0.596 0.000 0.749 187 L CB -0.452 41.144 42.059 -0.772 0.000 0.893 187 L HN 0.221 nan 8.230 nan 0.000 0.432 188 R N -0.341 119.969 120.500 -0.317 0.000 2.075 188 R HA -0.076 4.264 4.340 0.000 0.000 0.232 188 R C 2.451 178.654 176.300 -0.162 0.000 1.126 188 R CA 1.203 57.172 56.100 -0.217 0.000 0.963 188 R CB -0.471 29.702 30.300 -0.212 0.000 0.858 188 R HN 0.337 nan 8.270 nan 0.000 0.435 189 A N 1.206 123.924 122.820 -0.171 0.000 1.902 189 A HA -0.132 4.188 4.320 0.000 0.000 0.217 189 A C 1.956 179.501 177.584 -0.065 0.000 1.181 189 A CA 1.089 53.058 52.037 -0.113 0.000 0.623 189 A CB -0.249 18.677 19.000 -0.124 0.000 0.818 189 A HN 0.085 nan 8.150 nan 0.000 0.443 190 R N -0.261 120.193 120.500 -0.077 0.000 2.081 190 R HA -0.094 4.246 4.340 0.000 0.000 0.235 190 R C 2.424 178.767 176.300 0.072 0.000 1.131 190 R CA 1.458 57.571 56.100 0.022 0.000 0.960 190 R CB -1.184 29.144 30.300 0.048 0.000 0.856 190 R HN 0.531 nan 8.270 nan 0.000 0.436 191 A N 1.078 123.913 122.820 0.025 0.000 1.902 191 A HA -0.117 4.204 4.320 0.000 0.000 0.217 191 A C 2.336 179.943 177.584 0.038 0.000 1.181 191 A CA 1.181 53.243 52.037 0.041 0.000 0.623 191 A CB -0.460 18.518 19.000 -0.036 0.000 0.818 191 A HN 0.185 nan 8.150 nan 0.000 0.443 192 I N 0.259 120.827 120.570 -0.003 0.000 2.163 192 I HA -0.277 3.893 4.170 0.000 0.000 0.240 192 I C 2.696 178.859 176.117 0.076 0.000 1.081 192 I CA 1.828 63.136 61.300 0.013 0.000 1.353 192 I CB -0.454 37.528 38.000 -0.030 0.000 1.054 192 I HN 0.627 nan 8.210 nan 0.000 0.407 193 E N 0.510 120.748 120.200 0.063 0.000 2.152 193 E HA -0.188 4.163 4.350 0.000 0.000 0.192 193 E C 1.196 177.853 176.600 0.095 0.000 0.983 193 E CA 1.133 57.580 56.400 0.079 0.000 0.818 193 E CB -0.317 29.418 29.700 0.057 0.000 0.758 193 E HN 0.439 nan 8.360 nan 0.000 0.467 194 N N 0.826 119.592 118.700 0.110 0.000 2.336 194 N HA 0.078 4.818 4.740 0.000 0.000 0.189 194 N C -0.191 175.378 175.510 0.099 0.000 1.113 194 N CA 0.090 53.202 53.050 0.104 0.000 0.858 194 N CB 0.378 38.981 38.487 0.194 0.000 0.970 194 N HN 0.098 nan 8.380 nan 0.000 0.471 195 L N 0.208 121.520 121.223 0.149 0.000 3.762 195 L HA -0.235 4.105 4.340 0.000 0.000 0.460 195 L C -0.022 176.966 176.870 0.197 0.000 1.255 195 L CA 0.577 55.543 54.840 0.210 0.000 0.783 195 L CB -3.128 39.024 42.059 0.155 0.000 1.600 195 L HN 0.392 nan 8.230 nan 0.000 0.862 196 C N -3.816 115.610 119.300 0.209 0.000 3.318 196 C HA 0.740 5.200 4.460 0.000 0.000 0.322 196 C C 0.323 175.447 174.990 0.223 0.000 1.398 196 C CA -1.580 57.603 59.018 0.275 0.000 1.339 196 C CB 1.648 29.609 27.740 0.369 0.000 1.668 196 C HN 0.144 nan 8.230 nan 0.000 0.462 197 F N 0.814 120.973 119.950 0.348 0.000 2.410 197 F HA 0.594 5.121 4.527 0.000 0.000 0.334 197 F C 0.625 176.523 175.800 0.163 0.000 1.134 197 F CA 0.122 58.256 58.000 0.223 0.000 1.227 197 F CB 1.139 40.276 39.000 0.228 0.000 1.194 197 F HN 0.496 nan 8.300 nan 0.000 0.571 198 V N 1.898 121.986 119.914 0.290 0.000 2.638 198 V HA 0.753 4.873 4.120 0.000 0.000 0.306 198 V C -0.626 175.548 176.094 0.133 0.000 1.052 198 V CA -0.883 61.528 62.300 0.186 0.000 0.885 198 V CB 1.607 33.509 31.823 0.133 0.000 0.999 198 V HN 0.893 nan 8.190 nan 0.000 0.424 199 A N 3.723 126.605 122.820 0.104 0.000 2.355 199 A HA 1.023 5.343 4.320 0.000 0.000 0.317 199 A C -0.356 177.297 177.584 0.114 0.000 1.094 199 A CA -0.206 51.876 52.037 0.075 0.000 0.764 199 A CB 1.731 20.753 19.000 0.038 0.000 1.230 199 A HN 1.577 nan 8.150 nan 0.000 0.448 200 A N 1.333 124.231 122.820 0.129 0.000 2.520 200 A HA 0.715 5.035 4.320 0.000 0.000 0.298 200 A C -1.368 176.407 177.584 0.319 0.000 1.051 200 A CA -0.428 51.755 52.037 0.244 0.000 0.690 200 A CB 1.534 20.581 19.000 0.077 0.000 1.281 200 A HN 1.338 nan 8.150 nan 0.000 0.402 201 V N 2.289 122.428 119.914 0.376 0.000 2.588 201 V HA 0.592 4.713 4.120 0.000 0.000 0.304 201 V C -0.628 175.606 176.094 0.233 0.000 1.042 201 V CA -0.666 61.794 62.300 0.268 0.000 0.877 201 V CB 1.981 33.893 31.823 0.149 0.000 0.996 201 V HN 0.951 nan 8.190 nan 0.000 0.425 202 N N 2.916 121.678 118.700 0.105 0.000 2.229 202 N HA 0.557 5.297 4.740 0.000 0.000 0.298 202 N C -0.337 175.147 175.510 -0.043 0.000 1.114 202 N CA -0.919 52.059 53.050 -0.120 0.000 0.776 202 N CB 2.215 40.404 38.487 -0.497 0.000 1.501 202 N HN 0.766 nan 8.380 nan 0.000 0.474 203 R N 0.291 120.737 120.500 -0.089 0.000 2.738 203 R HA 0.614 4.954 4.340 0.000 0.000 0.275 203 R C 0.075 176.364 176.300 -0.018 0.000 1.121 203 R CA -0.638 55.437 56.100 -0.042 0.000 1.207 203 R CB 0.068 30.280 30.300 -0.146 0.000 1.141 203 R HN 0.271 nan 8.270 nan 0.000 0.571 204 V N -3.472 116.463 119.914 0.034 0.000 3.182 204 V HA 0.888 5.008 4.120 0.000 0.000 0.311 204 V C 0.604 176.741 176.094 0.072 0.000 1.221 204 V CA -0.245 62.085 62.300 0.051 0.000 1.060 204 V CB 0.579 32.443 31.823 0.067 0.000 1.164 204 V HN 1.281 nan 8.190 nan 0.000 0.466 205 G N -0.457 108.391 108.800 0.081 0.000 2.632 205 G HA2 0.052 4.012 3.960 0.000 0.000 0.224 205 G HA3 0.052 4.012 3.960 0.000 0.000 0.224 205 G C -0.768 174.249 174.900 0.196 0.000 1.341 205 G CA -0.212 44.964 45.100 0.126 0.000 0.880 205 G HN 1.783 nan 8.290 nan 0.000 0.566 206 V N 1.896 121.909 119.914 0.165 0.000 2.604 206 V HA 0.620 4.740 4.120 0.000 0.000 0.305 206 V C 0.245 176.381 176.094 0.070 0.000 1.043 206 V CA 0.186 62.577 62.300 0.152 0.000 0.888 206 V CB 1.674 33.546 31.823 0.081 0.000 0.995 206 V HN 1.224 nan 8.190 nan 0.000 0.429 207 D N 2.996 123.434 120.400 0.063 0.000 2.511 207 D HA 0.324 4.964 4.640 0.000 0.000 0.276 207 D C 1.294 177.169 176.300 -0.708 0.000 1.220 207 D CA 0.089 53.971 54.000 -0.196 0.000 1.077 207 D CB 0.930 41.738 40.800 0.013 0.000 1.126 207 D HN 0.533 nan 8.370 nan 0.000 0.583 208 G N -1.417 106.250 108.800 -1.887 0.000 2.813 208 G HA2 -0.124 3.836 3.960 0.000 0.000 0.209 208 G HA3 -0.124 3.836 3.960 0.000 0.000 0.209 208 G C 0.683 174.950 174.900 -1.055 0.000 1.150 208 G CA -0.139 43.741 45.100 -2.033 0.000 0.785 208 G HN 0.410 nan 8.290 nan 0.000 0.535 209 N N 1.094 119.323 118.700 -0.785 0.000 2.276 209 N HA 0.040 4.780 4.740 0.000 0.000 0.212 209 N C 0.903 176.302 175.510 -0.185 0.000 1.127 209 N CA 0.452 53.337 53.050 -0.274 0.000 0.834 209 N CB 0.150 38.601 38.487 -0.059 0.000 1.014 209 N HN 0.701 nan 8.380 nan 0.000 0.491 210 Q N -1.033 118.623 119.800 -0.239 0.000 2.461 210 Q HA -0.209 4.131 4.340 0.000 0.000 0.264 210 Q C -0.961 174.991 176.000 -0.081 0.000 1.085 210 Q CA 0.796 56.516 55.803 -0.138 0.000 1.006 210 Q CB -2.356 26.320 28.738 -0.104 0.000 1.437 210 Q HN 0.380 nan 8.270 nan 0.000 0.514 211 L N 1.790 122.965 121.223 -0.079 0.000 2.331 211 L HA 0.418 4.758 4.340 0.000 0.000 0.278 211 L C 0.517 177.264 176.870 -0.205 0.000 1.106 211 L CA -0.653 54.100 54.840 -0.145 0.000 0.824 211 L CB 0.541 42.496 42.059 -0.173 0.000 1.142 211 L HN 0.233 nan 8.230 nan 0.000 0.443 212 H N 2.786 121.664 119.070 -0.319 0.000 2.487 212 H HA 0.403 4.959 4.556 0.000 0.000 0.333 212 H C -1.525 173.534 175.328 -0.450 0.000 1.114 212 H CA -0.195 55.716 56.048 -0.228 0.000 1.310 212 H CB 0.742 30.441 29.762 -0.105 0.000 1.462 212 H HN 0.296 nan 8.280 nan 0.000 0.516 213 Y N 2.478 122.354 120.300 -0.706 0.000 2.391 213 Y HA 0.466 5.016 4.550 0.000 0.000 0.341 213 Y C 0.455 175.983 175.900 -0.619 0.000 0.965 213 Y CA -0.490 57.323 58.100 -0.479 0.000 1.067 213 Y CB 2.320 40.642 38.460 -0.230 0.000 1.199 213 Y HN 0.827 nan 8.280 nan 0.000 0.450 214 A N 1.873 124.573 122.820 -0.198 0.000 2.348 214 A HA 0.526 4.846 4.320 0.000 0.000 0.224 214 A C 1.589 179.174 177.584 0.002 0.000 1.227 214 A CA 0.645 52.640 52.037 -0.068 0.000 0.885 214 A CB -0.694 18.336 19.000 0.050 0.000 0.933 214 A HN 1.288 nan 8.150 nan 0.000 0.506 215 G N 0.430 109.217 108.800 -0.021 0.000 2.720 215 G HA2 -0.349 3.612 3.960 0.000 0.000 0.293 215 G HA3 -0.349 3.612 3.960 0.000 0.000 0.293 215 G C 0.177 175.096 174.900 0.031 0.000 1.256 215 G CA 0.436 45.539 45.100 0.006 0.000 0.974 215 G HN 0.791 nan 8.290 nan 0.000 0.551 216 D N 0.356 120.828 120.400 0.120 0.000 2.870 216 D HA -0.140 4.500 4.640 0.000 0.000 0.228 216 D C 0.607 177.125 176.300 0.363 0.000 1.147 216 D CA 1.409 55.544 54.000 0.226 0.000 0.757 216 D CB -1.665 39.319 40.800 0.306 0.000 1.091 216 D HN 0.813 nan 8.370 nan 0.000 0.429 217 S N -0.155 115.695 115.700 0.250 0.000 2.572 217 S HA 0.549 5.019 4.470 0.000 0.000 0.279 217 S C 0.584 175.275 174.600 0.153 0.000 1.341 217 S CA 0.312 58.663 58.200 0.251 0.000 1.043 217 S CB 1.848 65.152 63.200 0.173 0.000 0.887 217 S HN 0.571 nan 8.310 nan 0.000 0.516 218 A N 2.092 124.980 122.820 0.113 0.000 2.612 218 A HA 0.664 4.984 4.320 0.000 0.000 0.293 218 A C -1.395 176.206 177.584 0.029 0.000 1.075 218 A CA -0.659 51.404 52.037 0.042 0.000 0.680 218 A CB 1.144 20.139 19.000 -0.009 0.000 1.279 218 A HN 0.568 nan 8.150 nan 0.000 0.411 219 V N 1.839 121.764 119.914 0.019 0.000 2.384 219 V HA 0.489 4.609 4.120 0.000 0.000 0.287 219 V C -0.520 175.597 176.094 0.039 0.000 1.020 219 V CA -0.108 62.213 62.300 0.034 0.000 0.850 219 V CB 1.083 32.915 31.823 0.014 0.000 0.987 219 V HN 0.647 nan 8.190 nan 0.000 0.436 220 I N 4.769 125.371 120.570 0.054 0.000 2.404 220 I HA 0.395 4.565 4.170 0.000 0.000 0.293 220 I C 0.020 176.138 176.117 0.003 0.000 0.992 220 I CA -0.623 60.667 61.300 -0.016 0.000 1.149 220 I CB 1.934 39.886 38.000 -0.079 0.000 1.315 220 I HN 0.745 nan 8.210 nan 0.000 0.446 221 D N 4.957 125.240 120.400 -0.195 0.000 2.414 221 D HA 0.012 4.652 4.640 0.000 0.000 0.251 221 D C 0.728 176.564 176.300 -0.774 0.000 1.252 221 D CA -0.232 53.366 54.000 -0.670 0.000 0.999 221 D CB 0.342 40.590 40.800 -0.919 0.000 1.093 221 D HN 0.463 nan 8.370 nan 0.000 0.515 222 F N -2.390 117.164 119.950 -0.659 0.000 2.802 222 F HA 0.233 4.760 4.527 0.000 0.000 0.300 222 F C 1.354 176.869 175.800 -0.475 0.000 1.168 222 F CA -0.118 57.585 58.000 -0.495 0.000 1.433 222 F CB -0.698 37.990 39.000 -0.521 0.000 1.115 222 F HN 0.087 nan 8.300 nan 0.000 0.582 223 L N 0.646 121.509 121.223 -0.599 0.000 2.628 223 L HA 0.409 4.749 4.340 0.000 0.000 0.229 223 L C 1.713 178.420 176.870 -0.271 0.000 1.137 223 L CA 0.432 55.046 54.840 -0.377 0.000 0.909 223 L CB -0.360 41.469 42.059 -0.383 0.000 1.137 223 L HN 0.459 nan 8.230 nan 0.000 0.470 224 G N -0.274 108.367 108.800 -0.265 0.000 2.148 224 G HA2 -0.241 3.719 3.960 0.000 0.000 0.254 224 G HA3 -0.241 3.719 3.960 0.000 0.000 0.254 224 G C 0.224 175.008 174.900 -0.194 0.000 0.981 224 G CA -0.118 44.863 45.100 -0.198 0.000 0.670 224 G HN 0.345 nan 8.290 nan 0.000 0.528 225 Q N 0.675 120.336 119.800 -0.231 0.000 2.278 225 Q HA 0.368 4.708 4.340 0.000 0.000 0.257 225 Q C -2.365 173.541 176.000 -0.156 0.000 0.928 225 Q CA -1.893 53.801 55.803 -0.181 0.000 0.932 225 Q CB 2.170 30.795 28.738 -0.189 0.000 1.221 225 Q HN 0.301 nan 8.270 nan 0.000 0.434 226 P HA -0.019 nan 4.420 nan 0.000 0.271 226 P C -0.009 177.259 177.300 -0.054 0.000 1.220 226 P CA 0.288 63.344 63.100 -0.073 0.000 0.768 226 P CB 1.004 32.669 31.700 -0.059 0.000 0.848 227 Q N 3.217 123.001 119.800 -0.026 0.000 2.165 227 Q HA 0.047 4.388 4.340 0.000 0.000 0.197 227 Q C 0.467 176.464 176.000 -0.005 0.000 0.952 227 Q CA 0.864 56.662 55.803 -0.008 0.000 0.848 227 Q CB 0.367 29.123 28.738 0.030 0.000 0.931 227 Q HN 0.447 nan 8.270 nan 0.000 0.470 228 V N -1.736 118.178 119.914 -0.001 0.000 2.925 228 V HA 0.690 4.810 4.120 0.000 0.000 0.311 228 V C -1.322 174.778 176.094 0.009 0.000 1.104 228 V CA -0.928 61.374 62.300 0.004 0.000 0.954 228 V CB 1.840 33.665 31.823 0.005 0.000 1.022 228 V HN 0.223 nan 8.190 nan 0.000 0.427 229 E N 3.310 123.520 120.200 0.017 0.000 2.304 229 E HA 0.726 5.076 4.350 0.000 0.000 0.277 229 E C -1.504 175.121 176.600 0.042 0.000 0.898 229 E CA -0.844 55.575 56.400 0.031 0.000 0.764 229 E CB 2.447 32.159 29.700 0.020 0.000 1.216 229 E HN 1.034 nan 8.360 nan 0.000 0.419 230 I N 0.194 120.800 120.570 0.060 0.000 2.730 230 I HA 0.720 4.890 4.170 0.000 0.000 0.298 230 I C -0.957 175.205 176.117 0.075 0.000 1.089 230 I CA -0.981 60.355 61.300 0.061 0.000 1.041 230 I CB 2.183 40.217 38.000 0.057 0.000 1.235 230 I HN 0.396 nan 8.210 nan 0.000 0.423 231 R N 2.740 123.282 120.500 0.069 0.000 2.707 231 R HA 0.433 4.773 4.340 0.000 0.000 0.272 231 R C -0.385 175.961 176.300 0.076 0.000 1.011 231 R CA -0.749 55.397 56.100 0.076 0.000 0.893 231 R CB 1.836 32.182 30.300 0.076 0.000 1.233 231 R HN 0.865 nan 8.270 nan 0.000 0.464 232 E N -0.167 120.083 120.200 0.083 0.000 4.908 232 E HA -0.216 4.134 4.350 0.000 0.000 0.164 232 E C -0.579 176.080 176.600 0.097 0.000 1.196 232 E CA 1.950 58.412 56.400 0.103 0.000 2.347 232 E CB -0.510 29.256 29.700 0.111 0.000 1.786 232 E HN 0.545 nan 8.360 nan 0.000 0.456 233 Q N 0.674 120.522 119.800 0.081 0.000 2.215 233 Q HA 0.344 4.684 4.340 0.000 0.000 0.256 233 Q C -0.251 175.796 176.000 0.079 0.000 0.972 233 Q CA -0.241 55.608 55.803 0.077 0.000 0.889 233 Q CB 1.160 29.935 28.738 0.063 0.000 1.281 233 Q HN 0.388 nan 8.270 nan 0.000 0.456 234 E N 1.437 121.688 120.200 0.086 0.000 2.480 234 E HA 0.004 4.354 4.350 0.000 0.000 0.258 234 E C -0.897 175.742 176.600 0.066 0.000 0.984 234 E CA 0.321 56.778 56.400 0.095 0.000 0.930 234 E CB 0.475 30.247 29.700 0.120 0.000 0.936 234 E HN 0.400 nan 8.360 nan 0.000 0.466 235 Q N 2.940 122.775 119.800 0.059 0.000 2.403 235 Q HA 0.342 4.682 4.340 0.000 0.000 0.267 235 Q C -2.233 173.788 176.000 0.035 0.000 0.991 235 Q CA -0.665 55.163 55.803 0.042 0.000 0.906 235 Q CB 1.951 30.718 28.738 0.047 0.000 1.422 235 Q HN 0.357 nan 8.270 nan 0.000 0.400 236 V N 3.346 123.271 119.914 0.018 0.000 2.555 236 V HA 0.893 5.013 4.120 0.000 0.000 0.302 236 V C -0.855 175.244 176.094 0.009 0.000 1.038 236 V CA -0.739 61.568 62.300 0.011 0.000 0.887 236 V CB 1.736 33.556 31.823 -0.005 0.000 0.991 236 V HN 0.640 nan 8.190 nan 0.000 0.434 237 V N 3.600 123.518 119.914 0.007 0.000 2.971 237 V HA 0.723 4.843 4.120 0.000 0.000 0.309 237 V C -0.509 175.579 176.094 -0.010 0.000 1.130 237 V CA 0.014 62.314 62.300 0.001 0.000 0.964 237 V CB 2.985 34.812 31.823 0.008 0.000 1.029 237 V HN 0.983 nan 8.190 nan 0.000 0.427 238 T N 3.973 118.517 114.554 -0.017 0.000 2.824 238 T HA 0.644 4.994 4.350 0.000 0.000 0.282 238 T C -0.615 174.065 174.700 -0.033 0.000 0.993 238 T CA -0.295 61.787 62.100 -0.030 0.000 0.967 238 T CB 1.481 70.330 68.868 -0.032 0.000 0.960 238 T HN 0.866 nan 8.240 nan 0.000 0.441 239 T N 1.523 116.047 114.554 -0.049 0.000 2.896 239 T HA 0.633 4.983 4.350 0.000 0.000 0.297 239 T C -0.992 173.654 174.700 -0.090 0.000 1.108 239 T CA -0.425 61.642 62.100 -0.055 0.000 1.004 239 T CB 1.610 70.451 68.868 -0.044 0.000 1.159 239 T HN 0.512 nan 8.240 nan 0.000 0.499 240 T N 3.604 118.108 114.554 -0.083 0.000 2.779 240 T HA 0.604 4.954 4.350 0.000 0.000 0.280 240 T C -0.012 174.598 174.700 -0.150 0.000 0.987 240 T CA -0.545 61.487 62.100 -0.113 0.000 0.966 240 T CB 0.237 69.073 68.868 -0.053 0.000 0.933 240 T HN 0.626 nan 8.240 nan 0.000 0.442 241 I N 0.047 120.431 120.570 -0.309 0.000 2.437 241 I HA 0.727 4.897 4.170 0.000 0.000 0.298 241 I C 0.187 176.211 176.117 -0.155 0.000 0.984 241 I CA -0.720 60.287 61.300 -0.487 0.000 1.214 241 I CB 1.744 38.963 38.000 -1.302 0.000 1.365 241 I HN 0.466 nan 8.210 nan 0.000 0.469 242 S N 4.111 119.900 115.700 0.148 0.000 2.411 242 S HA 0.545 5.015 4.470 0.000 0.000 0.294 242 S C 1.055 175.992 174.600 0.561 0.000 1.115 242 S CA -0.055 58.370 58.200 0.375 0.000 1.071 242 S CB 1.118 64.535 63.200 0.363 0.000 0.967 242 S HN 0.877 nan 8.310 nan 0.000 0.488 243 A N 5.596 128.698 122.820 0.470 0.000 1.908 243 A HA 0.052 4.372 4.320 0.000 0.000 0.218 243 A C 2.358 179.990 177.584 0.079 0.000 1.181 243 A CA 1.889 54.014 52.037 0.147 0.000 0.627 243 A CB -1.298 17.670 19.000 -0.053 0.000 0.818 243 A HN 1.162 nan 8.150 nan 0.000 0.445 244 A N -0.210 122.675 122.820 0.109 0.000 1.902 244 A HA 0.153 4.473 4.320 0.000 0.000 0.217 244 A C 2.518 180.141 177.584 0.065 0.000 1.181 244 A CA 2.164 54.236 52.037 0.059 0.000 0.623 244 A CB -1.048 17.992 19.000 0.066 0.000 0.818 244 A HN 1.100 nan 8.150 nan 0.000 0.443 245 A N -0.461 122.458 122.820 0.165 0.000 1.933 245 A HA -0.052 4.268 4.320 0.000 0.000 0.218 245 A C 2.195 179.663 177.584 -0.194 0.000 1.175 245 A CA 1.452 53.581 52.037 0.154 0.000 0.628 245 A CB -0.564 18.701 19.000 0.442 0.000 0.814 245 A HN 0.516 nan 8.150 nan 0.000 0.444 246 L N -0.742 120.435 121.223 -0.076 0.000 2.017 246 L HA -0.193 4.147 4.340 0.000 0.000 0.208 246 L C 2.898 179.598 176.870 -0.284 0.000 1.073 246 L CA 1.700 56.336 54.840 -0.339 0.000 0.745 246 L CB -0.594 41.563 42.059 0.164 0.000 0.894 246 L HN 0.444 nan 8.230 nan 0.000 0.432 247 A N -0.363 122.367 122.820 -0.151 0.000 1.902 247 A HA -0.238 4.082 4.320 0.000 0.000 0.217 247 A C 1.985 179.490 177.584 -0.132 0.000 1.181 247 A CA 1.653 53.611 52.037 -0.132 0.000 0.623 247 A CB -0.452 18.486 19.000 -0.104 0.000 0.818 247 A HN 0.559 nan 8.150 nan 0.000 0.443 248 E N -1.326 118.802 120.200 -0.120 0.000 2.077 248 E HA -0.217 4.133 4.350 0.000 0.000 0.193 248 E C 2.036 178.573 176.600 -0.104 0.000 0.989 248 E CA 1.107 57.456 56.400 -0.085 0.000 0.800 248 E CB -0.374 29.304 29.700 -0.036 0.000 0.746 248 E HN 0.835 nan 8.360 nan 0.000 0.452 249 H N 1.207 120.083 119.070 -0.324 0.000 2.321 249 H HA -0.060 4.496 4.556 0.000 0.000 0.300 249 H C 2.067 177.294 175.328 -0.168 0.000 1.087 249 H CA 1.504 57.361 56.048 -0.319 0.000 1.319 249 H CB 0.226 29.524 29.762 -0.774 0.000 1.379 249 H HN 0.005 nan 8.280 nan 0.000 0.501 250 R N 0.015 120.335 120.500 -0.300 0.000 2.120 250 R HA -0.049 4.291 4.340 0.000 0.000 0.234 250 R C 2.559 178.733 176.300 -0.210 0.000 1.123 250 R CA 0.919 56.864 56.100 -0.259 0.000 0.975 250 R CB -0.070 30.138 30.300 -0.154 0.000 0.866 250 R HN 0.302 nan 8.270 nan 0.000 0.446 251 A N 0.774 123.497 122.820 -0.162 0.000 1.929 251 A HA -0.105 4.215 4.320 0.000 0.000 0.216 251 A C 2.084 179.598 177.584 -0.117 0.000 1.176 251 A CA 0.901 52.864 52.037 -0.123 0.000 0.628 251 A CB -0.285 18.662 19.000 -0.088 0.000 0.816 251 A HN 0.161 nan 8.150 nan 0.000 0.444 252 R N -2.449 117.988 120.500 -0.104 0.000 2.093 252 R HA 0.045 4.385 4.340 0.000 0.000 0.224 252 R C -0.512 175.777 176.300 -0.017 0.000 1.101 252 R CA 0.787 56.861 56.100 -0.044 0.000 0.979 252 R CB -0.022 30.283 30.300 0.009 0.000 0.877 252 R HN 0.398 nan 8.270 nan 0.000 0.441 253 F N 2.597 122.375 119.950 -0.288 0.000 2.564 253 F HA 0.402 4.929 4.527 0.000 0.000 0.368 253 F C -2.150 173.467 175.800 -0.305 0.000 1.127 253 F CA -2.691 55.141 58.000 -0.279 0.000 1.170 253 F CB 1.782 40.589 39.000 -0.322 0.000 1.397 253 F HN -0.084 nan 8.300 nan 0.000 0.493 254 P HA 0.174 nan 4.420 nan 0.000 0.220 254 P C 0.505 177.534 177.300 -0.451 0.000 1.793 254 P CA 0.211 63.072 63.100 -0.398 0.000 0.917 254 P CB 0.434 31.935 31.700 -0.331 0.000 1.755 255 A N 1.416 123.961 122.820 -0.458 0.000 2.121 255 A HA -0.147 4.173 4.320 0.000 0.000 0.218 255 A C 2.020 179.456 177.584 -0.248 0.000 1.154 255 A CA 1.001 52.832 52.037 -0.344 0.000 0.679 255 A CB -0.962 17.933 19.000 -0.175 0.000 0.795 255 A HN 0.379 nan 8.150 nan 0.000 0.458 256 M N -0.948 118.477 119.600 -0.291 0.000 2.144 256 M HA -0.118 4.363 4.480 0.000 0.000 0.260 256 M C 1.619 177.580 176.300 -0.565 0.000 1.067 256 M CA 1.762 56.847 55.300 -0.358 0.000 1.095 256 M CB -0.881 31.475 32.600 -0.406 0.000 1.365 256 M HN 0.240 nan 8.290 nan 0.000 0.406 257 L N 0.294 121.135 121.223 -0.638 0.000 2.362 257 L HA -0.103 4.237 4.340 0.000 0.000 0.219 257 L C 1.284 177.996 176.870 -0.264 0.000 1.134 257 L CA 0.660 55.157 54.840 -0.570 0.000 0.807 257 L CB -0.666 41.128 42.059 -0.443 0.000 0.927 257 L HN 0.376 nan 8.230 nan 0.000 0.447 258 D N -0.076 120.200 120.400 -0.207 0.000 2.369 258 D HA 0.098 4.739 4.640 0.000 0.000 0.211 258 D C 1.119 177.392 176.300 -0.044 0.000 1.077 258 D CA 0.200 54.132 54.000 -0.113 0.000 0.842 258 D CB 0.419 41.144 40.800 -0.126 0.000 0.947 258 D HN 0.176 nan 8.370 nan 0.000 0.509 259 G N 0.631 109.419 108.800 -0.021 0.000 2.544 259 G HA2 0.095 4.055 3.960 0.000 0.000 0.242 259 G HA3 0.095 4.055 3.960 0.000 0.000 0.242 259 G C 0.004 174.958 174.900 0.090 0.000 1.247 259 G CA -0.340 44.790 45.100 0.051 0.000 0.840 259 G HN -0.089 nan 8.290 nan 0.000 0.578 260 D N 0.172 120.653 120.400 0.134 0.000 2.255 260 D HA 0.264 4.904 4.640 0.000 0.000 0.249 260 D C 0.201 176.648 176.300 0.245 0.000 1.078 260 D CA 0.146 54.242 54.000 0.160 0.000 0.896 260 D CB 1.552 42.440 40.800 0.146 0.000 1.194 260 D HN 0.157 nan 8.370 nan 0.000 0.429 261 S N 1.074 116.870 115.700 0.160 0.000 2.565 261 S HA 0.501 4.971 4.470 0.000 0.000 0.276 261 S C -0.165 174.567 174.600 0.220 0.000 1.326 261 S CA -0.453 57.804 58.200 0.095 0.000 1.045 261 S CB 0.165 63.385 63.200 0.032 0.000 0.918 261 S HN 0.411 nan 8.310 nan 0.000 0.505 262 F N -0.076 119.895 119.950 0.036 0.000 2.741 262 F HA 0.797 5.324 4.527 0.000 0.000 0.313 262 F C -1.253 174.574 175.800 0.046 0.000 1.153 262 F CA -1.320 56.706 58.000 0.044 0.000 0.931 262 F CB 1.105 40.139 39.000 0.056 0.000 1.335 262 F HN 0.334 nan 8.300 nan 0.000 0.460 263 V N 3.092 123.138 119.914 0.221 0.000 2.525 263 V HA 0.590 4.710 4.120 0.000 0.000 0.299 263 V C -1.294 174.960 176.094 0.267 0.000 1.034 263 V CA -0.867 61.506 62.300 0.121 0.000 0.863 263 V CB 1.569 33.429 31.823 0.062 0.000 0.999 263 V HN 0.934 nan 8.190 nan 0.000 0.423 264 L N 7.093 128.480 121.223 0.273 0.000 2.455 264 L HA 0.626 4.966 4.340 0.000 0.000 0.272 264 L C 1.013 177.991 176.870 0.179 0.000 1.174 264 L CA 1.312 56.326 54.840 0.290 0.000 0.869 264 L CB 0.886 43.143 42.059 0.329 0.000 1.130 264 L HN 0.812 nan 8.230 nan 0.000 0.474 265 G N 0.000 108.892 108.800 0.154 0.000 5.446 265 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 265 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 265 G CA 0.000 45.163 45.100 0.104 0.000 0.502 265 G HN 0.000 nan 8.290 nan 0.000 0.925