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 1gyk_1_C DATA FIRST_RESID 1 DATA SEQUENCE HTDLSGKVFV FPRESVTDHV NLITPLEKPL QNFTLcFRAY SDLSRAYSLF DATA SEQUENCE SYNTQGRDNE LLVYKERVGE YSLYIGRHKV TSKVIEKFPA PVHIcVSWES DATA SEQUENCE SSGIAEFWIN GTPLVKKGLR QGYFVEAQPK IVLGQEQDSY GGKFDRSQSF DATA SEQUENCE VGEIGDLYMW DSVLPPENIL SAYQGTPLPA NILDWQALNY EIRGYVIIKP DATA SEQUENCE LVWV 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.322 175.328 -0.010 0.000 0.993 1 H CA 0.000 56.041 56.048 -0.011 0.000 1.023 1 H CB 0.000 29.762 29.762 0.000 0.000 1.292 2 T N 0.812 115.421 114.554 0.093 0.000 2.893 2 T HA 0.085 4.435 4.350 0.000 0.000 0.291 2 T C -0.388 174.277 174.700 -0.058 0.000 1.028 2 T CA -0.853 61.270 62.100 0.037 0.000 0.995 2 T CB 2.296 71.233 68.868 0.116 0.000 1.051 2 T HN 0.475 nan 8.240 nan 0.000 0.470 3 D N 2.000 122.352 120.400 -0.080 0.000 2.374 3 D HA 0.154 4.794 4.640 0.000 0.000 0.240 3 D C -0.099 176.054 176.300 -0.244 0.000 1.229 3 D CA -0.512 53.415 54.000 -0.121 0.000 0.895 3 D CB 0.444 41.212 40.800 -0.054 0.000 1.046 3 D HN 0.188 nan 8.370 nan 0.000 0.498 4 L N 2.747 123.675 121.223 -0.491 0.000 2.791 4 L HA 0.167 4.507 4.340 0.000 0.000 0.239 4 L C 0.630 177.272 176.870 -0.380 0.000 1.203 4 L CA -0.008 54.393 54.840 -0.732 0.000 1.002 4 L CB -0.454 40.666 42.059 -1.566 0.000 1.295 4 L HN 0.207 nan 8.230 nan 0.000 0.504 5 S N 0.590 116.234 115.700 -0.093 0.000 2.629 5 S HA 0.279 4.749 4.470 0.000 0.000 0.302 5 S C 1.363 176.000 174.600 0.062 0.000 1.244 5 S CA 0.867 59.128 58.200 0.103 0.000 1.098 5 S CB -0.320 62.920 63.200 0.065 0.000 0.858 5 S HN 0.746 nan 8.310 nan 0.000 0.502 6 G N 3.368 112.229 108.800 0.102 0.000 2.143 6 G HA2 -0.237 3.723 3.960 0.000 0.000 0.248 6 G HA3 -0.237 3.723 3.960 0.000 0.000 0.248 6 G C -0.106 174.788 174.900 -0.009 0.000 0.991 6 G CA 0.391 45.499 45.100 0.013 0.000 0.689 6 G HN 0.607 nan 8.290 nan 0.000 0.522 7 K N -1.241 119.191 120.400 0.053 0.000 2.350 7 K HA 0.835 5.156 4.320 0.000 0.000 0.241 7 K C -0.703 175.968 176.600 0.118 0.000 0.994 7 K CA -0.916 55.369 56.287 -0.003 0.000 0.839 7 K CB 3.019 35.437 32.500 -0.138 0.000 1.244 7 K HN 0.105 nan 8.250 nan 0.000 0.443 8 V N 1.637 121.571 119.914 0.032 0.000 3.007 8 V HA 0.479 4.599 4.120 0.000 0.000 0.311 8 V C -1.608 174.497 176.094 0.019 0.000 1.120 8 V CA -0.819 61.557 62.300 0.128 0.000 0.980 8 V CB 1.698 33.623 31.823 0.169 0.000 1.033 8 V HN 0.513 nan 8.190 nan 0.000 0.429 9 F N 3.101 123.166 119.950 0.192 0.000 2.410 9 F HA 0.594 5.121 4.527 0.000 0.000 0.349 9 F C 0.147 175.879 175.800 -0.113 0.000 1.117 9 F CA -0.594 57.345 58.000 -0.101 0.000 1.104 9 F CB 1.770 40.659 39.000 -0.185 0.000 1.122 9 F HN 0.211 nan 8.300 nan 0.000 0.483 10 V N 5.671 125.541 119.914 -0.073 0.000 2.378 10 V HA 0.507 4.627 4.120 0.000 0.000 0.288 10 V C -1.219 174.645 176.094 -0.383 0.000 1.016 10 V CA -0.630 61.613 62.300 -0.096 0.000 0.840 10 V CB 0.609 32.428 31.823 -0.005 0.000 0.994 10 V HN 0.511 nan 8.190 nan 0.000 0.431 11 F N 8.435 128.347 119.950 -0.064 0.000 2.334 11 F HA 0.500 5.027 4.527 0.000 0.000 0.365 11 F C -1.569 174.074 175.800 -0.262 0.000 1.124 11 F CA -2.177 55.728 58.000 -0.159 0.000 1.166 11 F CB 1.321 40.270 39.000 -0.085 0.000 1.355 11 F HN 0.443 nan 8.300 nan 0.000 0.532 12 P HA -0.001 nan 4.420 nan 0.000 0.241 12 P C -0.485 176.763 177.300 -0.087 0.000 1.191 12 P CA 0.557 63.516 63.100 -0.235 0.000 0.771 12 P CB 0.292 31.721 31.700 -0.453 0.000 0.929 13 R N -2.198 118.286 120.500 -0.025 0.000 2.752 13 R HA 0.515 4.855 4.340 0.000 0.000 0.271 13 R C -1.038 175.269 176.300 0.012 0.000 1.026 13 R CA -0.972 55.148 56.100 0.033 0.000 0.901 13 R CB 0.844 31.233 30.300 0.149 0.000 1.243 13 R HN -0.278 nan 8.270 nan 0.000 0.463 14 E N 0.999 121.203 120.200 0.006 0.000 2.259 14 E HA 0.327 4.677 4.350 0.000 0.000 0.281 14 E C -1.013 175.610 176.600 0.038 0.000 1.027 14 E CA -0.093 56.308 56.400 0.002 0.000 0.838 14 E CB 1.158 30.853 29.700 -0.008 0.000 1.066 14 E HN 0.637 nan 8.360 nan 0.000 0.401 15 S N 1.307 117.031 115.700 0.040 0.000 2.661 15 S HA 0.239 4.709 4.470 0.000 0.000 0.268 15 S C -0.516 174.117 174.600 0.056 0.000 1.162 15 S CA -0.833 57.405 58.200 0.064 0.000 0.817 15 S CB 1.517 64.777 63.200 0.099 0.000 1.141 15 S HN 0.293 nan 8.310 nan 0.000 0.477 16 V N 0.975 120.943 119.914 0.090 0.000 3.477 16 V HA 0.224 4.344 4.120 0.000 0.000 0.297 16 V C 1.466 177.694 176.094 0.223 0.000 1.433 16 V CA 1.438 63.818 62.300 0.133 0.000 1.052 16 V CB -0.255 31.645 31.823 0.129 0.000 0.895 16 V HN 1.159 nan 8.190 nan 0.000 0.438 17 T N -3.172 111.506 114.554 0.206 0.000 3.087 17 T HA 0.156 4.507 4.350 0.000 0.000 0.237 17 T C 0.427 175.315 174.700 0.313 0.000 0.990 17 T CA 0.115 62.380 62.100 0.275 0.000 1.160 17 T CB -0.238 68.745 68.868 0.192 0.000 0.923 17 T HN 0.358 nan 8.240 nan 0.000 0.442 18 D N 3.912 124.440 120.400 0.214 0.000 2.382 18 D HA 0.251 4.891 4.640 0.000 0.000 0.259 18 D C 0.145 176.597 176.300 0.253 0.000 1.224 18 D CA 0.410 54.543 54.000 0.221 0.000 0.894 18 D CB 0.158 41.093 40.800 0.226 0.000 1.127 18 D HN 0.741 nan 8.370 nan 0.000 0.487 19 H N -1.537 117.586 119.070 0.088 0.000 3.014 19 H HA 0.504 5.060 4.556 0.000 0.000 0.337 19 H C -1.262 174.110 175.328 0.074 0.000 1.320 19 H CA -1.106 54.976 56.048 0.057 0.000 1.128 19 H CB 0.741 30.369 29.762 -0.223 0.000 1.862 19 H HN 0.097 nan 8.280 nan 0.000 0.536 20 V N 0.562 120.524 119.914 0.080 0.000 2.448 20 V HA 0.490 4.610 4.120 0.000 0.000 0.295 20 V C -0.578 175.497 176.094 -0.032 0.000 1.025 20 V CA -0.907 61.321 62.300 -0.121 0.000 0.859 20 V CB 1.308 32.844 31.823 -0.478 0.000 0.988 20 V HN 0.671 nan 8.190 nan 0.000 0.431 21 N N 5.381 124.065 118.700 -0.028 0.000 2.455 21 N HA 0.541 5.281 4.740 0.000 0.000 0.280 21 N C -1.029 174.477 175.510 -0.006 0.000 1.055 21 N CA -0.400 52.649 53.050 -0.002 0.000 0.961 21 N CB 1.971 40.456 38.487 -0.002 0.000 1.121 21 N HN 0.570 nan 8.380 nan 0.000 0.476 22 L N 3.340 124.550 121.223 -0.021 0.000 2.325 22 L HA 0.520 4.860 4.340 0.000 0.000 0.281 22 L C -0.049 176.805 176.870 -0.026 0.000 1.004 22 L CA -0.668 54.181 54.840 0.015 0.000 0.823 22 L CB 1.044 43.139 42.059 0.060 0.000 1.236 22 L HN 0.365 nan 8.230 nan 0.000 0.415 23 I N 2.429 122.984 120.570 -0.025 0.000 2.315 23 I HA 0.434 4.604 4.170 0.000 0.000 0.291 23 I C 0.591 176.701 176.117 -0.012 0.000 1.006 23 I CA 0.151 61.428 61.300 -0.038 0.000 1.265 23 I CB 1.726 39.691 38.000 -0.057 0.000 1.387 23 I HN 0.529 nan 8.210 nan 0.000 0.475 24 T N 6.473 121.033 114.554 0.009 0.000 2.916 24 T HA 0.532 4.882 4.350 0.000 0.000 0.298 24 T C -2.576 172.154 174.700 0.050 0.000 1.031 24 T CA -1.410 60.720 62.100 0.050 0.000 0.993 24 T CB 1.472 70.390 68.868 0.084 0.000 1.045 24 T HN 0.434 nan 8.240 nan 0.000 0.454 25 P HA 0.312 nan 4.420 nan 0.000 0.225 25 P C -0.794 176.548 177.300 0.070 0.000 1.813 25 P CA -0.458 62.681 63.100 0.065 0.000 1.013 25 P CB -0.255 31.488 31.700 0.071 0.000 1.961 26 L N 2.748 124.011 121.223 0.066 0.000 2.295 26 L HA 0.119 4.459 4.340 0.000 0.000 0.288 26 L C 1.704 178.614 176.870 0.067 0.000 1.079 26 L CA 0.336 55.225 54.840 0.082 0.000 0.830 26 L CB 0.717 42.833 42.059 0.095 0.000 1.200 26 L HN 0.271 nan 8.230 nan 0.000 0.438 27 E N 2.037 122.277 120.200 0.067 0.000 2.201 27 E HA 0.043 4.394 4.350 0.000 0.000 0.193 27 E C 0.404 177.034 176.600 0.050 0.000 0.957 27 E CA 0.031 56.462 56.400 0.050 0.000 0.858 27 E CB 0.364 30.090 29.700 0.042 0.000 0.816 27 E HN 0.319 nan 8.360 nan 0.000 0.475 28 K N 2.437 122.878 120.400 0.068 0.000 2.182 28 K HA 0.298 4.618 4.320 0.000 0.000 0.262 28 K C -2.427 174.239 176.600 0.110 0.000 0.957 28 K CA -2.857 53.471 56.287 0.067 0.000 0.842 28 K CB 1.308 33.849 32.500 0.069 0.000 1.099 28 K HN -0.047 nan 8.250 nan 0.000 0.438 29 P HA 0.039 nan 4.420 nan 0.000 0.271 29 P C -0.694 176.779 177.300 0.288 0.000 1.218 29 P CA -0.146 63.061 63.100 0.177 0.000 0.780 29 P CB 0.643 32.413 31.700 0.116 0.000 0.901 30 L N 2.501 123.921 121.223 0.327 0.000 2.361 30 L HA 0.101 4.442 4.340 0.000 0.000 0.278 30 L C 1.990 179.120 176.870 0.433 0.000 1.113 30 L CA 0.243 55.308 54.840 0.374 0.000 0.849 30 L CB 0.322 42.598 42.059 0.362 0.000 1.155 30 L HN 0.531 nan 8.230 nan 0.000 0.452 31 Q N 2.346 122.357 119.800 0.351 0.000 2.263 31 Q HA 0.134 4.474 4.340 0.000 0.000 0.196 31 Q C -0.096 175.945 176.000 0.067 0.000 0.965 31 Q CA 0.472 56.354 55.803 0.132 0.000 0.851 31 Q CB 0.717 29.532 28.738 0.128 0.000 0.948 31 Q HN 0.645 nan 8.270 nan 0.000 0.516 32 N N -0.094 118.688 118.700 0.137 0.000 2.272 32 N HA 0.404 5.144 4.740 0.000 0.000 0.305 32 N C -1.183 174.482 175.510 0.258 0.000 1.103 32 N CA -0.294 52.792 53.050 0.060 0.000 0.791 32 N CB 1.936 40.412 38.487 -0.018 0.000 1.356 32 N HN 0.140 nan 8.380 nan 0.000 0.486 33 F N -1.864 118.175 119.950 0.149 0.000 2.713 33 F HA 0.693 5.220 4.527 0.000 0.000 0.311 33 F C -1.323 174.563 175.800 0.144 0.000 1.141 33 F CA -0.673 57.434 58.000 0.178 0.000 0.939 33 F CB 1.470 40.585 39.000 0.193 0.000 1.325 33 F HN 0.173 nan 8.300 nan 0.000 0.453 34 T N 2.789 117.533 114.554 0.315 0.000 2.933 34 T HA 0.675 5.025 4.350 0.000 0.000 0.305 34 T C -2.073 172.977 174.700 0.583 0.000 1.092 34 T CA -0.468 61.785 62.100 0.256 0.000 1.008 34 T CB 1.791 70.679 68.868 0.033 0.000 1.102 34 T HN 0.906 nan 8.240 nan 0.000 0.469 35 L N 2.605 124.088 121.223 0.434 0.000 2.491 35 L HA 0.727 5.067 4.340 0.000 0.000 0.267 35 L C -1.511 175.539 176.870 0.300 0.000 0.971 35 L CA -0.345 54.709 54.840 0.357 0.000 0.857 35 L CB 0.752 42.890 42.059 0.132 0.000 1.226 35 L HN 0.836 nan 8.230 nan 0.000 0.408 36 c N 5.338 124.188 118.600 0.417 0.000 2.417 36 c HA 0.936 5.506 4.570 0.000 0.000 0.324 36 c C -0.496 173.792 174.090 0.330 0.000 1.240 36 c CA -0.611 55.875 56.329 0.263 0.000 1.632 36 c CB 0.500 43.320 42.510 0.516 0.000 2.241 36 c HN 0.786 nan 8.230 nan 0.000 0.499 37 F N -0.204 119.749 119.950 0.004 0.000 2.773 37 F HA 0.710 5.237 4.527 0.000 0.000 0.314 37 F C -0.966 174.868 175.800 0.058 0.000 1.160 37 F CA -1.320 56.687 58.000 0.013 0.000 0.920 37 F CB 0.945 39.942 39.000 -0.004 0.000 1.323 37 F HN 0.330 nan 8.300 nan 0.000 0.457 38 R N 1.181 121.887 120.500 0.344 0.000 2.494 38 R HA 0.881 5.221 4.340 0.000 0.000 0.305 38 R C -1.297 175.395 176.300 0.653 0.000 0.959 38 R CA -1.102 55.277 56.100 0.464 0.000 0.864 38 R CB 1.971 32.526 30.300 0.424 0.000 1.159 38 R HN 1.004 nan 8.270 nan 0.000 0.446 39 A N 2.596 125.776 122.820 0.600 0.000 2.449 39 A HA 0.536 4.856 4.320 0.000 0.000 0.302 39 A C -1.970 175.813 177.584 0.331 0.000 1.048 39 A CA -0.498 51.878 52.037 0.566 0.000 0.708 39 A CB 1.500 20.830 19.000 0.550 0.000 1.274 39 A HN 0.644 nan 8.150 nan 0.000 0.410 40 Y N 1.431 121.759 120.300 0.047 0.000 2.317 40 Y HA 0.658 5.208 4.550 0.000 0.000 0.325 40 Y C -0.464 175.359 175.900 -0.129 0.000 1.066 40 Y CA -0.961 56.941 58.100 -0.331 0.000 1.203 40 Y CB 1.619 39.330 38.460 -1.250 0.000 1.127 40 Y HN 0.742 nan 8.280 nan 0.000 0.451 41 S N 3.118 118.811 115.700 -0.013 0.000 2.549 41 S HA 0.439 4.909 4.470 0.000 0.000 0.280 41 S C -0.616 173.907 174.600 -0.129 0.000 1.109 41 S CA -0.591 57.471 58.200 -0.231 0.000 0.905 41 S CB 0.943 63.997 63.200 -0.244 0.000 1.081 41 S HN 0.690 nan 8.310 nan 0.000 0.477 42 D N 2.773 123.047 120.400 -0.210 0.000 2.501 42 D HA 0.198 4.838 4.640 0.000 0.000 0.226 42 D C -0.117 176.309 176.300 0.209 0.000 1.198 42 D CA -0.300 53.637 54.000 -0.105 0.000 0.830 42 D CB -0.090 40.531 40.800 -0.298 0.000 1.014 42 D HN 0.223 nan 8.370 nan 0.000 0.496 43 L N 1.838 123.169 121.223 0.180 0.000 2.319 43 L HA 0.258 4.598 4.340 0.000 0.000 0.280 43 L C 1.370 178.396 176.870 0.260 0.000 1.099 43 L CA 0.046 54.981 54.840 0.158 0.000 0.828 43 L CB 1.306 43.331 42.059 -0.058 0.000 1.150 43 L HN 0.160 nan 8.230 nan 0.000 0.442 44 S N 3.371 119.120 115.700 0.083 0.000 2.535 44 S HA 0.126 4.596 4.470 0.000 0.000 0.214 44 S C 0.715 175.230 174.600 -0.143 0.000 0.980 44 S CA -0.446 57.611 58.200 -0.239 0.000 0.907 44 S CB -0.038 62.981 63.200 -0.301 0.000 0.790 44 S HN 0.673 nan 8.310 nan 0.000 0.510 45 R N 1.038 121.533 120.500 -0.009 0.000 2.541 45 R HA 0.791 5.131 4.340 0.000 0.000 0.254 45 R C 0.008 176.299 176.300 -0.015 0.000 1.130 45 R CA -0.384 55.709 56.100 -0.013 0.000 1.152 45 R CB 0.176 30.491 30.300 0.026 0.000 1.222 45 R HN 0.055 nan 8.270 nan 0.000 0.579 46 A N 0.655 123.422 122.820 -0.089 0.000 2.425 46 A HA 0.428 4.748 4.320 0.000 0.000 0.249 46 A C -0.975 176.491 177.584 -0.196 0.000 1.084 46 A CA -0.323 51.541 52.037 -0.290 0.000 0.781 46 A CB -0.244 18.642 19.000 -0.190 0.000 1.019 46 A HN 0.720 nan 8.150 nan 0.000 0.490 47 Y N -0.615 119.389 120.300 -0.494 0.000 2.638 47 Y HA 0.707 5.257 4.550 0.000 0.000 0.335 47 Y C -0.164 175.471 175.900 -0.442 0.000 1.155 47 Y CA -0.873 57.042 58.100 -0.308 0.000 1.046 47 Y CB 0.781 39.224 38.460 -0.029 0.000 1.303 47 Y HN 0.572 nan 8.280 nan 0.000 0.460 48 S N 1.117 116.885 115.700 0.114 0.000 2.541 48 S HA 0.521 4.991 4.470 0.000 0.000 0.283 48 S C -0.095 174.570 174.600 0.109 0.000 1.196 48 S CA -0.590 57.712 58.200 0.171 0.000 1.062 48 S CB 0.654 63.970 63.200 0.192 0.000 1.009 48 S HN 0.693 nan 8.310 nan 0.000 0.502 49 L N 2.853 124.131 121.223 0.092 0.000 2.445 49 L HA 0.510 4.850 4.340 0.000 0.000 0.207 49 L C -0.056 176.720 176.870 -0.158 0.000 1.053 49 L CA 0.843 55.634 54.840 -0.082 0.000 0.841 49 L CB -0.613 41.556 42.059 0.182 0.000 1.074 49 L HN 0.742 nan 8.230 nan 0.000 0.479 50 F N 0.126 119.982 119.950 -0.155 0.000 2.585 50 F HA 0.457 4.984 4.527 0.000 0.000 0.319 50 F C -0.315 175.476 175.800 -0.014 0.000 1.165 50 F CA -0.556 57.356 58.000 -0.146 0.000 0.949 50 F CB 1.720 40.633 39.000 -0.145 0.000 1.218 50 F HN -0.255 nan 8.300 nan 0.000 0.453 51 S N 6.055 121.583 115.700 -0.287 0.000 2.498 51 S HA 0.532 5.002 4.470 0.000 0.000 0.317 51 S C -1.996 172.457 174.600 -0.244 0.000 1.090 51 S CA -0.317 57.788 58.200 -0.159 0.000 1.089 51 S CB 0.590 63.724 63.200 -0.111 0.000 0.997 51 S HN 0.592 nan 8.310 nan 0.000 0.470 52 Y N 5.097 125.265 120.300 -0.219 0.000 2.346 52 Y HA 0.645 5.196 4.550 0.000 0.000 0.332 52 Y C -1.272 174.609 175.900 -0.032 0.000 0.985 52 Y CA -0.993 57.014 58.100 -0.156 0.000 1.112 52 Y CB 1.168 39.597 38.460 -0.051 0.000 1.170 52 Y HN 0.675 nan 8.280 nan 0.000 0.447 53 N N 2.714 121.513 118.700 0.165 0.000 2.249 53 N HA 0.501 5.241 4.740 0.000 0.000 0.296 53 N C -0.985 174.666 175.510 0.235 0.000 1.051 53 N CA -0.540 52.624 53.050 0.190 0.000 0.815 53 N CB 2.127 40.688 38.487 0.123 0.000 1.487 53 N HN 0.658 nan 8.380 nan 0.000 0.475 54 T N -1.653 113.056 114.554 0.258 0.000 2.952 54 T HA 0.283 4.634 4.350 0.000 0.000 0.286 54 T C -0.076 174.661 174.700 0.062 0.000 1.024 54 T CA -0.980 61.246 62.100 0.210 0.000 1.029 54 T CB 0.832 69.785 68.868 0.143 0.000 1.094 54 T HN 0.376 nan 8.240 nan 0.000 0.515 55 Q N 0.922 120.523 119.800 -0.332 0.000 2.604 55 Q HA 0.120 4.460 4.340 0.000 0.000 0.307 55 Q C 1.043 176.940 176.000 -0.172 0.000 1.208 55 Q CA 0.899 56.405 55.803 -0.494 0.000 1.059 55 Q CB -1.385 26.991 28.738 -0.604 0.000 1.127 55 Q HN 1.703 nan 8.270 nan 0.000 0.425 56 G N 3.533 112.282 108.800 -0.085 0.000 2.160 56 G HA2 -0.303 3.657 3.960 0.000 0.000 0.251 56 G HA3 -0.303 3.657 3.960 0.000 0.000 0.251 56 G C -0.203 174.711 174.900 0.022 0.000 1.008 56 G CA 0.233 45.320 45.100 -0.021 0.000 0.724 56 G HN 0.656 nan 8.290 nan 0.000 0.514 57 R N 0.359 120.890 120.500 0.053 0.000 2.513 57 R HA 0.367 4.708 4.340 0.000 0.000 0.283 57 R C -1.152 175.214 176.300 0.110 0.000 1.535 57 R CA -0.878 55.279 56.100 0.095 0.000 1.315 57 R CB 1.025 31.401 30.300 0.126 0.000 1.163 57 R HN 0.230 nan 8.270 nan 0.000 0.573 58 D N 1.677 122.121 120.400 0.073 0.000 2.302 58 D HA 0.079 4.719 4.640 0.000 0.000 0.248 58 D C 0.105 176.424 176.300 0.031 0.000 1.094 58 D CA 0.286 54.312 54.000 0.042 0.000 0.897 58 D CB 0.668 41.470 40.800 0.004 0.000 1.200 58 D HN 0.352 nan 8.370 nan 0.000 0.429 59 N N 2.077 120.773 118.700 -0.007 0.000 2.740 59 N HA -0.215 4.525 4.740 0.000 0.000 0.248 59 N C 0.500 176.051 175.510 0.068 0.000 1.062 59 N CA 0.895 53.910 53.050 -0.058 0.000 0.704 59 N CB -1.196 37.161 38.487 -0.216 0.000 0.968 59 N HN 0.600 nan 8.380 nan 0.000 0.547 60 E N 0.115 120.390 120.200 0.125 0.000 2.106 60 E HA 0.027 4.377 4.350 0.000 0.000 0.192 60 E C 0.311 176.937 176.600 0.044 0.000 0.984 60 E CA 0.964 57.466 56.400 0.169 0.000 0.806 60 E CB 0.170 30.043 29.700 0.287 0.000 0.750 60 E HN 0.391 nan 8.360 nan 0.000 0.458 61 L N 0.509 121.735 121.223 0.005 0.000 2.620 61 L HA 0.433 4.774 4.340 0.000 0.000 0.261 61 L C -2.181 174.760 176.870 0.119 0.000 0.978 61 L CA -0.805 53.976 54.840 -0.098 0.000 0.897 61 L CB 1.354 43.049 42.059 -0.606 0.000 1.207 61 L HN 0.041 nan 8.230 nan 0.000 0.425 62 L N 5.653 126.987 121.223 0.185 0.000 2.409 62 L HA 0.780 5.120 4.340 0.000 0.000 0.272 62 L C -1.329 175.783 176.870 0.405 0.000 0.980 62 L CA -0.382 54.599 54.840 0.235 0.000 0.826 62 L CB 2.224 44.257 42.059 -0.043 0.000 1.268 62 L HN 0.300 nan 8.230 nan 0.000 0.407 63 V N 5.660 125.842 119.914 0.447 0.000 2.333 63 V HA 0.380 4.500 4.120 0.000 0.000 0.274 63 V C -1.010 175.393 176.094 0.514 0.000 1.028 63 V CA -0.464 62.157 62.300 0.534 0.000 0.851 63 V CB 0.784 32.949 31.823 0.570 0.000 1.000 63 V HN 0.677 nan 8.190 nan 0.000 0.456 64 Y N 4.167 124.676 120.300 0.349 0.000 2.391 64 Y HA 0.487 5.037 4.550 0.000 0.000 0.341 64 Y C 0.026 175.960 175.900 0.057 0.000 0.965 64 Y CA -0.962 57.254 58.100 0.192 0.000 1.067 64 Y CB 1.775 40.393 38.460 0.263 0.000 1.199 64 Y HN 0.512 nan 8.280 nan 0.000 0.450 65 K N 4.857 124.943 120.400 -0.525 0.000 2.240 65 K HA 0.187 4.507 4.320 0.000 0.000 0.271 65 K C 0.262 176.390 176.600 -0.787 0.000 1.018 65 K CA -0.361 55.490 56.287 -0.726 0.000 0.874 65 K CB 1.052 32.949 32.500 -1.004 0.000 1.098 65 K HN 0.806 nan 8.250 nan 0.000 0.458 66 E N 3.620 123.546 120.200 -0.457 0.000 2.028 66 E HA -0.094 4.256 4.350 0.000 0.000 0.190 66 E C 0.611 177.026 176.600 -0.309 0.000 0.984 66 E CA 1.257 57.499 56.400 -0.264 0.000 0.800 66 E CB 0.195 29.825 29.700 -0.115 0.000 0.758 66 E HN 0.682 nan 8.360 nan 0.000 0.448 67 R N -1.577 118.705 120.500 -0.363 0.000 2.907 67 R HA 0.386 4.727 4.340 0.000 0.000 0.266 67 R C -0.708 175.368 176.300 -0.373 0.000 1.031 67 R CA -0.734 55.170 56.100 -0.327 0.000 0.904 67 R CB 0.615 30.777 30.300 -0.228 0.000 1.358 67 R HN -0.194 nan 8.270 nan 0.000 0.438 68 V N 1.380 121.100 119.914 -0.324 0.000 2.540 68 V HA 0.274 4.394 4.120 0.000 0.000 0.297 68 V C 1.462 177.445 176.094 -0.185 0.000 1.024 68 V CA 1.845 63.999 62.300 -0.244 0.000 1.105 68 V CB 0.207 31.899 31.823 -0.219 0.000 0.938 68 V HN 1.098 nan 8.190 nan 0.000 0.482 69 G N 4.192 112.899 108.800 -0.155 0.000 2.268 69 G HA2 -0.227 3.733 3.960 0.000 0.000 0.240 69 G HA3 -0.227 3.733 3.960 0.000 0.000 0.240 69 G C 0.133 174.952 174.900 -0.136 0.000 1.010 69 G CA 0.211 45.266 45.100 -0.074 0.000 0.618 69 G HN 0.645 nan 8.290 nan 0.000 0.516 70 E N 0.140 120.145 120.200 -0.325 0.000 2.133 70 E HA 0.598 4.948 4.350 0.000 0.000 0.274 70 E C -1.218 175.029 176.600 -0.587 0.000 0.930 70 E CA -0.658 55.547 56.400 -0.325 0.000 0.770 70 E CB 0.789 30.349 29.700 -0.233 0.000 1.104 70 E HN 0.329 nan 8.360 nan 0.000 0.403 71 Y N 0.840 120.948 120.300 -0.321 0.000 2.364 71 Y HA 0.342 4.892 4.550 0.000 0.000 0.340 71 Y C 0.012 175.696 175.900 -0.360 0.000 0.975 71 Y CA -0.597 57.255 58.100 -0.413 0.000 1.089 71 Y CB 2.165 40.130 38.460 -0.825 0.000 1.192 71 Y HN 0.304 nan 8.280 nan 0.000 0.454 72 S N 3.480 119.268 115.700 0.147 0.000 2.513 72 S HA 0.643 5.113 4.470 0.000 0.000 0.299 72 S C -1.665 173.294 174.600 0.598 0.000 1.087 72 S CA -0.637 57.742 58.200 0.297 0.000 1.012 72 S CB 1.630 64.973 63.200 0.238 0.000 1.044 72 S HN 0.493 nan 8.310 nan 0.000 0.485 73 L N 3.281 124.804 121.223 0.500 0.000 2.356 73 L HA 0.611 4.951 4.340 0.000 0.000 0.277 73 L C -2.027 174.958 176.870 0.191 0.000 0.996 73 L CA -0.378 54.712 54.840 0.417 0.000 0.822 73 L CB 0.855 43.078 42.059 0.274 0.000 1.256 73 L HN 0.623 nan 8.230 nan 0.000 0.413 74 Y N 5.852 126.211 120.300 0.099 0.000 2.331 74 Y HA 0.602 5.152 4.550 0.000 0.000 0.338 74 Y C -0.259 175.603 175.900 -0.063 0.000 0.976 74 Y CA -0.769 57.340 58.100 0.015 0.000 1.137 74 Y CB 1.473 39.937 38.460 0.006 0.000 1.172 74 Y HN 0.288 nan 8.280 nan 0.000 0.478 75 I N 2.873 123.436 120.570 -0.012 0.000 2.411 75 I HA 0.296 4.466 4.170 0.000 0.000 0.284 75 I C 0.716 176.765 176.117 -0.112 0.000 1.012 75 I CA -0.913 60.259 61.300 -0.213 0.000 1.119 75 I CB 1.004 38.557 38.000 -0.744 0.000 1.261 75 I HN 0.852 nan 8.210 nan 0.000 0.448 76 G N 6.577 115.390 108.800 0.023 0.000 2.386 76 G HA2 -0.334 3.626 3.960 0.000 0.000 0.295 76 G HA3 -0.334 3.626 3.960 0.000 0.000 0.295 76 G C 0.974 175.924 174.900 0.083 0.000 0.979 76 G CA 0.988 46.103 45.100 0.026 0.000 1.193 76 G HN 0.866 nan 8.290 nan 0.000 0.508 77 R N -2.787 117.796 120.500 0.138 0.000 3.746 77 R HA -0.203 4.137 4.340 0.000 0.000 0.465 77 R C 0.567 176.902 176.300 0.059 0.000 0.725 77 R CA 1.922 58.088 56.100 0.110 0.000 1.545 77 R CB -1.484 28.813 30.300 -0.005 0.000 2.197 77 R HN 0.731 nan 8.270 nan 0.000 0.438 78 H N 1.514 120.568 119.070 -0.026 0.000 2.527 78 H HA 0.344 4.900 4.556 0.000 0.000 0.321 78 H C 0.259 175.470 175.328 -0.195 0.000 1.087 78 H CA -0.047 55.938 56.048 -0.105 0.000 1.337 78 H CB 0.951 30.632 29.762 -0.135 0.000 1.440 78 H HN 0.190 nan 8.280 nan 0.000 0.490 79 K N 1.263 121.510 120.400 -0.254 0.000 2.185 79 K HA 0.764 5.084 4.320 0.000 0.000 0.240 79 K C -1.292 175.178 176.600 -0.216 0.000 0.983 79 K CA -1.013 54.971 56.287 -0.506 0.000 0.873 79 K CB 1.930 33.773 32.500 -1.096 0.000 1.118 79 K HN 0.309 nan 8.250 nan 0.000 0.441 80 V N 1.336 121.157 119.914 -0.154 0.000 2.711 80 V HA 0.316 4.437 4.120 0.000 0.000 0.304 80 V C -1.418 174.698 176.094 0.037 0.000 1.097 80 V CA -0.438 61.857 62.300 -0.010 0.000 0.906 80 V CB 2.491 34.355 31.823 0.069 0.000 1.015 80 V HN 1.008 nan 8.190 nan 0.000 0.427 81 T N 3.614 118.168 114.554 0.001 0.000 2.824 81 T HA 0.639 4.989 4.350 0.000 0.000 0.282 81 T C -0.502 174.169 174.700 -0.048 0.000 0.993 81 T CA -0.510 61.572 62.100 -0.030 0.000 0.967 81 T CB 1.645 70.478 68.868 -0.058 0.000 0.960 81 T HN 0.550 nan 8.240 nan 0.000 0.441 82 S N 2.186 117.810 115.700 -0.126 0.000 2.526 82 S HA 0.537 5.007 4.470 0.000 0.000 0.293 82 S C -0.495 174.018 174.600 -0.145 0.000 1.092 82 S CA -1.033 57.088 58.200 -0.131 0.000 0.980 82 S CB 1.565 64.691 63.200 -0.123 0.000 1.048 82 S HN 0.523 nan 8.310 nan 0.000 0.483 83 K N 1.025 121.369 120.400 -0.093 0.000 2.123 83 K HA 0.823 5.143 4.320 0.000 0.000 0.248 83 K C -1.095 175.478 176.600 -0.046 0.000 0.969 83 K CA -0.776 55.473 56.287 -0.064 0.000 0.882 83 K CB 1.891 34.356 32.500 -0.060 0.000 1.080 83 K HN 0.303 nan 8.250 nan 0.000 0.441 84 V N 2.351 122.259 119.914 -0.009 0.000 3.178 84 V HA 0.393 4.513 4.120 0.000 0.000 0.302 84 V C -1.604 174.499 176.094 0.015 0.000 1.262 84 V CA -0.900 61.399 62.300 -0.001 0.000 1.030 84 V CB 2.076 33.908 31.823 0.015 0.000 1.074 84 V HN 0.626 nan 8.190 nan 0.000 0.438 85 I N 4.845 125.420 120.570 0.009 0.000 2.337 85 I HA 0.482 4.652 4.170 0.000 0.000 0.291 85 I C 0.051 176.196 176.117 0.046 0.000 1.046 85 I CA 0.239 61.551 61.300 0.021 0.000 1.324 85 I CB 0.814 38.820 38.000 0.010 0.000 1.409 85 I HN 0.785 nan 8.210 nan 0.000 0.494 86 E N 5.694 125.936 120.200 0.070 0.000 2.408 86 E HA 0.527 4.877 4.350 0.000 0.000 0.275 86 E C -1.503 175.169 176.600 0.121 0.000 0.935 86 E CA -1.266 55.195 56.400 0.103 0.000 0.775 86 E CB 1.716 31.506 29.700 0.150 0.000 1.277 86 E HN 0.285 nan 8.360 nan 0.000 0.455 87 K N 1.067 121.545 120.400 0.129 0.000 2.174 87 K HA 0.373 4.693 4.320 0.000 0.000 0.275 87 K C -1.331 175.395 176.600 0.211 0.000 1.015 87 K CA -0.587 55.782 56.287 0.137 0.000 0.933 87 K CB 0.828 33.381 32.500 0.088 0.000 1.025 87 K HN 0.403 nan 8.250 nan 0.000 0.463 88 F N 5.004 124.988 119.950 0.057 0.000 2.499 88 F HA 0.391 4.918 4.527 0.000 0.000 0.333 88 F C -2.169 173.665 175.800 0.057 0.000 1.138 88 F CA -2.285 55.752 58.000 0.062 0.000 0.945 88 F CB 0.908 39.934 39.000 0.044 0.000 1.181 88 F HN 0.400 nan 8.300 nan 0.000 0.435 89 P HA 0.799 nan 4.420 nan 0.000 0.290 89 P C -1.880 175.403 177.300 -0.027 0.000 1.275 89 P CA -0.526 62.285 63.100 -0.480 0.000 0.841 89 P CB 1.996 33.313 31.700 -0.638 0.000 1.042 90 A N 2.798 125.697 122.820 0.133 0.000 2.604 90 A HA 0.645 4.965 4.320 0.000 0.000 0.295 90 A C -3.080 174.501 177.584 -0.004 0.000 1.067 90 A CA -1.253 50.824 52.037 0.067 0.000 0.683 90 A CB 0.841 19.879 19.000 0.063 0.000 1.281 90 A HN 0.329 nan 8.150 nan 0.000 0.407 91 P HA 0.415 nan 4.420 nan 0.000 0.271 91 P C -0.889 176.436 177.300 0.042 0.000 1.216 91 P CA -0.072 62.805 63.100 -0.371 0.000 0.776 91 P CB 1.186 32.674 31.700 -0.354 0.000 0.881 92 V N 3.409 123.419 119.914 0.161 0.000 2.789 92 V HA 0.351 4.471 4.120 0.000 0.000 0.311 92 V C -1.254 174.995 176.094 0.260 0.000 1.073 92 V CA -0.615 61.813 62.300 0.213 0.000 0.921 92 V CB 1.816 33.768 31.823 0.215 0.000 1.009 92 V HN 0.582 nan 8.190 nan 0.000 0.426 93 H N 6.590 125.744 119.070 0.140 0.000 2.511 93 H HA 0.562 5.119 4.556 0.000 0.000 0.328 93 H C -1.302 173.973 175.328 -0.089 0.000 1.044 93 H CA -0.446 55.660 56.048 0.095 0.000 1.212 93 H CB 1.482 31.410 29.762 0.276 0.000 1.428 93 H HN 0.587 nan 8.280 nan 0.000 0.483 94 I N 4.940 125.037 120.570 -0.787 0.000 2.433 94 I HA 0.225 4.395 4.170 0.000 0.000 0.292 94 I C -0.452 175.178 176.117 -0.812 0.000 1.001 94 I CA -0.540 60.307 61.300 -0.754 0.000 1.119 94 I CB 1.685 39.173 38.000 -0.854 0.000 1.289 94 I HN 0.482 nan 8.210 nan 0.000 0.438 95 c N 5.386 123.760 118.600 -0.377 0.000 2.482 95 c HA 0.736 5.306 4.570 0.000 0.000 0.317 95 c C -0.480 173.557 174.090 -0.089 0.000 1.197 95 c CA -0.657 55.566 56.329 -0.176 0.000 1.432 95 c CB 1.771 44.236 42.510 -0.075 0.000 2.062 95 c HN 0.571 nan 8.230 nan 0.000 0.471 96 V N 4.333 124.175 119.914 -0.120 0.000 2.733 96 V HA 0.853 4.973 4.120 0.000 0.000 0.306 96 V C -0.430 175.565 176.094 -0.164 0.000 1.084 96 V CA 0.127 62.254 62.300 -0.288 0.000 0.905 96 V CB 2.237 33.740 31.823 -0.533 0.000 1.010 96 V HN 1.052 nan 8.190 nan 0.000 0.424 97 S N 5.567 121.117 115.700 -0.250 0.000 2.568 97 S HA 0.854 5.325 4.470 0.000 0.000 0.293 97 S C -1.482 172.876 174.600 -0.404 0.000 1.089 97 S CA -0.638 57.342 58.200 -0.367 0.000 0.945 97 S CB 1.980 65.046 63.200 -0.224 0.000 1.077 97 S HN 1.139 nan 8.310 nan 0.000 0.485 98 W N 1.371 122.105 121.300 -0.943 0.000 3.127 98 W HA 0.645 5.305 4.660 0.000 0.000 0.330 98 W C -1.560 174.685 176.519 -0.457 0.000 1.187 98 W CA -0.384 56.583 57.345 -0.630 0.000 1.198 98 W CB 1.573 30.731 29.460 -0.502 0.000 1.408 98 W HN 0.912 nan 8.180 nan 0.000 0.529 99 E N 2.979 122.545 120.200 -1.057 0.000 2.246 99 E HA 0.240 4.590 4.350 0.000 0.000 0.266 99 E C 0.065 175.779 176.600 -1.477 0.000 0.880 99 E CA -0.156 55.673 56.400 -0.951 0.000 0.762 99 E CB 2.442 31.816 29.700 -0.544 0.000 1.180 99 E HN 0.382 nan 8.360 nan 0.000 0.416 100 S N 2.285 117.222 115.700 -1.272 0.000 2.383 100 S HA -0.159 4.312 4.470 0.000 0.000 0.227 100 S C 1.749 176.017 174.600 -0.554 0.000 1.026 100 S CA 2.114 59.694 58.200 -1.033 0.000 0.981 100 S CB -0.077 62.680 63.200 -0.738 0.000 0.818 100 S HN 0.622 nan 8.310 nan 0.000 0.472 101 S N 1.308 116.756 115.700 -0.421 0.000 2.370 101 S HA -0.107 4.363 4.470 0.000 0.000 0.226 101 S C 2.051 176.527 174.600 -0.206 0.000 1.033 101 S CA 1.632 59.682 58.200 -0.251 0.000 1.011 101 S CB -0.801 62.284 63.200 -0.191 0.000 0.852 101 S HN 0.732 nan 8.310 nan 0.000 0.457 102 S N -0.136 115.412 115.700 -0.253 0.000 2.497 102 S HA 0.511 4.982 4.470 0.000 0.000 0.221 102 S C 1.718 176.216 174.600 -0.170 0.000 1.037 102 S CA 0.522 58.612 58.200 -0.183 0.000 0.920 102 S CB -0.249 62.850 63.200 -0.169 0.000 0.800 102 S HN 1.467 nan 8.310 nan 0.000 0.505 103 G N 1.437 110.065 108.800 -0.286 0.000 2.179 103 G HA2 -0.191 3.769 3.960 0.000 0.000 0.260 103 G HA3 -0.191 3.769 3.960 0.000 0.000 0.260 103 G C 0.008 174.880 174.900 -0.048 0.000 0.977 103 G CA 0.113 45.138 45.100 -0.127 0.000 0.641 103 G HN 0.482 nan 8.290 nan 0.000 0.533 104 I N 1.503 121.960 120.570 -0.188 0.000 2.556 104 I HA 0.496 4.666 4.170 0.000 0.000 0.284 104 I C 0.866 176.975 176.117 -0.014 0.000 1.114 104 I CA 0.055 61.310 61.300 -0.074 0.000 1.418 104 I CB 0.813 38.756 38.000 -0.095 0.000 1.394 104 I HN 0.459 nan 8.210 nan 0.000 0.552 105 A N 7.117 130.009 122.820 0.121 0.000 2.291 105 A HA 0.556 4.876 4.320 0.000 0.000 0.311 105 A C -0.163 177.446 177.584 0.041 0.000 1.224 105 A CA -0.656 51.461 52.037 0.133 0.000 0.821 105 A CB 0.636 19.766 19.000 0.217 0.000 1.172 105 A HN 0.735 nan 8.150 nan 0.000 0.494 106 E N 1.612 121.794 120.200 -0.030 0.000 2.151 106 E HA 0.480 4.830 4.350 0.000 0.000 0.275 106 E C -1.669 174.916 176.600 -0.026 0.000 0.936 106 E CA -0.156 56.251 56.400 0.012 0.000 0.777 106 E CB 1.667 31.442 29.700 0.125 0.000 1.108 106 E HN 0.565 nan 8.360 nan 0.000 0.401 107 F N 1.984 121.908 119.950 -0.043 0.000 2.458 107 F HA 0.383 4.910 4.527 0.000 0.000 0.336 107 F C -0.803 174.891 175.800 -0.176 0.000 1.114 107 F CA -0.530 57.437 58.000 -0.055 0.000 0.987 107 F CB 1.053 39.989 39.000 -0.106 0.000 1.130 107 F HN 0.398 nan 8.300 nan 0.000 0.458 108 W N 6.055 127.364 121.300 0.014 0.000 2.463 108 W HA 0.601 5.261 4.660 0.000 0.000 0.316 108 W C -1.376 175.035 176.519 -0.180 0.000 1.004 108 W CA -0.583 56.708 57.345 -0.090 0.000 1.309 108 W CB 1.140 30.538 29.460 -0.103 0.000 1.288 108 W HN 0.119 nan 8.180 nan 0.000 0.423 109 I N 5.095 125.632 120.570 -0.055 0.000 2.330 109 I HA 0.248 4.418 4.170 0.000 0.000 0.289 109 I C 0.203 176.227 176.117 -0.154 0.000 1.001 109 I CA -0.367 60.830 61.300 -0.172 0.000 1.193 109 I CB 0.860 38.678 38.000 -0.304 0.000 1.345 109 I HN 0.422 nan 8.210 nan 0.000 0.461 110 N N 5.329 123.909 118.700 -0.200 0.000 2.725 110 N HA -0.199 4.541 4.740 0.000 0.000 0.249 110 N C 0.976 175.846 175.510 -1.067 0.000 1.103 110 N CA 1.228 53.982 53.050 -0.492 0.000 0.707 110 N CB -1.241 37.151 38.487 -0.158 0.000 1.043 110 N HN 1.121 nan 8.380 nan 0.000 0.553 111 G N -2.249 106.117 108.800 -0.724 0.000 2.148 111 G HA2 -0.315 3.646 3.960 0.000 0.000 0.254 111 G HA3 -0.315 3.646 3.960 0.000 0.000 0.254 111 G C 0.079 175.036 174.900 0.094 0.000 0.981 111 G CA 0.766 45.653 45.100 -0.355 0.000 0.670 111 G HN 0.526 nan 8.290 nan 0.000 0.528 112 T N 3.090 117.656 114.554 0.020 0.000 2.771 112 T HA 0.587 4.937 4.350 0.000 0.000 0.281 112 T C -2.413 172.146 174.700 -0.236 0.000 0.982 112 T CA -0.992 61.078 62.100 -0.051 0.000 0.978 112 T CB 2.755 71.565 68.868 -0.097 0.000 0.930 112 T HN 0.159 nan 8.240 nan 0.000 0.447 113 P HA 0.326 nan 4.420 nan 0.000 0.286 113 P C -0.468 176.502 177.300 -0.549 0.000 1.269 113 P CA -0.497 61.936 63.100 -1.112 0.000 0.787 113 P CB 0.837 31.578 31.700 -1.597 0.000 0.920 114 L N 2.628 123.589 121.223 -0.436 0.000 2.431 114 L HA 0.372 4.713 4.340 0.000 0.000 0.260 114 L C 0.623 177.375 176.870 -0.198 0.000 1.098 114 L CA -1.430 53.271 54.840 -0.232 0.000 0.800 114 L CB 0.731 42.704 42.059 -0.144 0.000 1.210 114 L HN 0.102 nan 8.230 nan 0.000 0.465 115 V N 1.299 121.141 119.914 -0.121 0.000 2.529 115 V HA -0.013 4.107 4.120 0.000 0.000 0.292 115 V C 0.493 176.564 176.094 -0.039 0.000 1.028 115 V CA -0.192 62.057 62.300 -0.085 0.000 1.074 115 V CB 0.094 31.880 31.823 -0.061 0.000 0.958 115 V HN 0.605 nan 8.190 nan 0.000 0.481 116 K N 5.024 125.397 120.400 -0.044 0.000 2.368 116 K HA 0.288 4.608 4.320 0.000 0.000 0.282 116 K C -0.119 176.492 176.600 0.018 0.000 1.035 116 K CA -0.237 56.046 56.287 -0.006 0.000 0.973 116 K CB 0.469 32.952 32.500 -0.028 0.000 0.957 116 K HN 0.489 nan 8.250 nan 0.000 0.474 117 K N 0.927 121.363 120.400 0.060 0.000 2.350 117 K HA 0.575 4.895 4.320 0.000 0.000 0.241 117 K C -0.181 176.471 176.600 0.087 0.000 0.994 117 K CA -0.969 55.358 56.287 0.067 0.000 0.839 117 K CB 2.179 34.732 32.500 0.089 0.000 1.244 117 K HN 0.762 nan 8.250 nan 0.000 0.443 118 G N 0.804 109.652 108.800 0.081 0.000 2.620 118 G HA2 0.756 4.716 3.960 0.000 0.000 0.301 118 G HA3 0.756 4.716 3.960 0.000 0.000 0.301 118 G C -1.138 173.831 174.900 0.114 0.000 1.347 118 G CA -0.755 44.410 45.100 0.108 0.000 0.971 118 G HN 0.521 nan 8.290 nan 0.000 0.488 119 L N -1.530 119.808 121.223 0.191 0.000 2.582 119 L HA 0.729 5.069 4.340 0.000 0.000 0.257 119 L C 0.162 177.179 176.870 0.245 0.000 0.974 119 L CA -1.418 53.501 54.840 0.132 0.000 0.851 119 L CB 1.790 43.884 42.059 0.059 0.000 1.424 119 L HN 0.647 nan 8.230 nan 0.000 0.412 120 R N 0.828 121.353 120.500 0.041 0.000 3.225 120 R HA -0.205 4.135 4.340 0.000 0.000 0.245 120 R C -0.122 176.377 176.300 0.332 0.000 0.928 120 R CA 1.000 57.131 56.100 0.051 0.000 0.632 120 R CB -1.127 29.062 30.300 -0.185 0.000 1.038 120 R HN 0.857 nan 8.270 nan 0.000 0.461 121 Q N 0.232 120.131 119.800 0.165 0.000 2.289 121 Q HA 0.200 4.540 4.340 0.000 0.000 0.273 121 Q C 1.235 177.274 176.000 0.065 0.000 1.029 121 Q CA 1.251 57.097 55.803 0.073 0.000 0.896 121 Q CB 0.587 29.328 28.738 0.006 0.000 1.182 121 Q HN 0.512 nan 8.270 nan 0.000 0.385 122 G N 2.955 111.750 108.800 -0.007 0.000 2.176 122 G HA2 -0.335 3.625 3.960 0.000 0.000 0.253 122 G HA3 -0.335 3.625 3.960 0.000 0.000 0.253 122 G C -0.546 174.357 174.900 0.005 0.000 0.979 122 G CA 0.200 45.281 45.100 -0.033 0.000 0.641 122 G HN 0.684 nan 8.290 nan 0.000 0.530 123 Y N 0.230 120.524 120.300 -0.010 0.000 2.307 123 Y HA 0.658 5.208 4.550 0.000 0.000 0.324 123 Y C -0.269 175.625 175.900 -0.009 0.000 1.238 123 Y CA -1.343 56.826 58.100 0.116 0.000 1.280 123 Y CB 0.572 39.161 38.460 0.215 0.000 1.248 123 Y HN 0.024 nan 8.280 nan 0.000 0.508 124 F N 4.425 124.184 119.950 -0.318 0.000 2.477 124 F HA 0.369 4.896 4.527 0.000 0.000 0.335 124 F C -0.401 175.071 175.800 -0.548 0.000 1.130 124 F CA -1.135 56.740 58.000 -0.209 0.000 0.948 124 F CB 1.489 40.418 39.000 -0.117 0.000 1.154 124 F HN 0.303 nan 8.300 nan 0.000 0.439 125 V N 4.579 124.500 119.914 0.012 0.000 2.439 125 V HA 0.258 4.378 4.120 0.000 0.000 0.271 125 V C 0.391 176.570 176.094 0.142 0.000 1.040 125 V CA -0.245 62.062 62.300 0.012 0.000 1.002 125 V CB 0.373 32.203 31.823 0.012 0.000 1.000 125 V HN 0.663 nan 8.190 nan 0.000 0.477 126 E N 4.399 124.680 120.200 0.135 0.000 2.408 126 E HA 0.377 4.727 4.350 0.000 0.000 0.259 126 E C 0.479 177.229 176.600 0.250 0.000 1.110 126 E CA 0.571 57.068 56.400 0.161 0.000 0.929 126 E CB 1.576 31.345 29.700 0.115 0.000 0.971 126 E HN 0.992 nan 8.360 nan 0.000 0.438 127 A N 1.821 124.733 122.820 0.152 0.000 2.249 127 A HA 0.202 4.522 4.320 0.000 0.000 0.281 127 A C -0.280 177.338 177.584 0.057 0.000 1.127 127 A CA -0.271 51.836 52.037 0.116 0.000 0.833 127 A CB 0.146 19.198 19.000 0.086 0.000 1.140 127 A HN 0.677 nan 8.150 nan 0.000 0.502 128 Q N -1.737 118.082 119.800 0.032 0.000 2.454 128 Q HA -0.117 4.223 4.340 0.000 0.000 0.341 128 Q C -2.506 173.538 176.000 0.073 0.000 1.437 128 Q CA 1.057 56.886 55.803 0.044 0.000 0.935 128 Q CB -1.916 26.851 28.738 0.049 0.000 1.164 128 Q HN 0.603 nan 8.270 nan 0.000 0.373 129 P HA 0.325 nan 4.420 nan 0.000 0.283 129 P C -0.656 176.476 177.300 -0.281 0.000 1.271 129 P CA -0.596 62.340 63.100 -0.274 0.000 0.841 129 P CB 1.125 32.190 31.700 -1.058 0.000 1.122 130 K N 1.895 122.074 120.400 -0.369 0.000 2.334 130 K HA 0.415 4.735 4.320 0.000 0.000 0.265 130 K C -0.633 175.768 176.600 -0.333 0.000 1.039 130 K CA -0.564 55.447 56.287 -0.459 0.000 0.920 130 K CB 0.233 32.270 32.500 -0.771 0.000 1.160 130 K HN 0.432 nan 8.250 nan 0.000 0.451 131 I N 3.654 124.041 120.570 -0.305 0.000 2.307 131 I HA 0.152 4.322 4.170 0.000 0.000 0.289 131 I C 0.127 176.091 176.117 -0.256 0.000 1.021 131 I CA -0.822 60.277 61.300 -0.335 0.000 1.224 131 I CB 1.385 39.185 38.000 -0.333 0.000 1.376 131 I HN 0.136 nan 8.210 nan 0.000 0.470 132 V N 6.418 126.169 119.914 -0.271 0.000 2.680 132 V HA 0.728 4.848 4.120 0.000 0.000 0.309 132 V C -1.056 174.876 176.094 -0.271 0.000 1.052 132 V CA -0.641 61.550 62.300 -0.182 0.000 0.908 132 V CB 1.942 33.727 31.823 -0.065 0.000 1.001 132 V HN 0.520 nan 8.190 nan 0.000 0.431 133 L N 4.960 126.062 121.223 -0.201 0.000 2.346 133 L HA 0.956 5.296 4.340 0.000 0.000 0.274 133 L C 1.066 177.658 176.870 -0.464 0.000 1.007 133 L CA 0.942 55.617 54.840 -0.274 0.000 0.818 133 L CB 1.898 43.898 42.059 -0.098 0.000 1.284 133 L HN 1.200 nan 8.230 nan 0.000 0.424 134 G N 0.799 109.125 108.800 -0.789 0.000 2.258 134 G HA2 -0.164 3.797 3.960 0.000 0.000 0.233 134 G HA3 -0.164 3.797 3.960 0.000 0.000 0.233 134 G C 0.153 174.750 174.900 -0.505 0.000 1.006 134 G CA -0.316 44.160 45.100 -1.041 0.000 0.620 134 G HN 0.434 nan 8.290 nan 0.000 0.511 135 Q N -0.065 119.437 119.800 -0.498 0.000 2.421 135 Q HA 0.577 4.917 4.340 0.000 0.000 0.280 135 Q C -1.187 174.591 176.000 -0.370 0.000 1.085 135 Q CA -0.757 54.700 55.803 -0.578 0.000 0.807 135 Q CB 1.936 29.837 28.738 -1.394 0.000 1.405 135 Q HN 0.302 nan 8.270 nan 0.000 0.419 136 E N 1.779 121.881 120.200 -0.164 0.000 2.174 136 E HA 0.214 4.564 4.350 0.000 0.000 0.282 136 E C -1.000 175.700 176.600 0.166 0.000 0.992 136 E CA -0.283 56.123 56.400 0.009 0.000 0.803 136 E CB 0.944 30.692 29.700 0.080 0.000 1.090 136 E HN 0.430 nan 8.360 nan 0.000 0.396 137 Q N 2.650 122.537 119.800 0.145 0.000 2.243 137 Q HA 0.248 4.589 4.340 0.000 0.000 0.252 137 Q C -0.421 175.610 176.000 0.053 0.000 0.909 137 Q CA -0.387 55.527 55.803 0.185 0.000 0.922 137 Q CB 1.220 30.021 28.738 0.106 0.000 1.215 137 Q HN 0.316 nan 8.270 nan 0.000 0.427 138 D N 0.619 121.026 120.400 0.012 0.000 2.479 138 D HA 0.109 4.750 4.640 0.000 0.000 0.218 138 D C -0.271 176.010 176.300 -0.032 0.000 1.177 138 D CA 0.314 54.302 54.000 -0.020 0.000 0.830 138 D CB 0.699 41.486 40.800 -0.021 0.000 1.014 138 D HN 0.518 nan 8.370 nan 0.000 0.503 139 S N -1.150 114.527 115.700 -0.037 0.000 2.757 139 S HA 0.257 4.727 4.470 0.000 0.000 0.285 139 S C -1.160 173.463 174.600 0.039 0.000 1.196 139 S CA -0.849 57.345 58.200 -0.011 0.000 0.856 139 S CB 1.122 64.288 63.200 -0.056 0.000 1.212 139 S HN -0.055 nan 8.310 nan 0.000 0.516 140 Y N 1.844 122.095 120.300 -0.081 0.000 2.594 140 Y HA 0.484 5.034 4.550 0.000 0.000 0.344 140 Y C 1.406 177.249 175.900 -0.094 0.000 1.185 140 Y CA 0.657 58.714 58.100 -0.072 0.000 1.565 140 Y CB -0.426 38.001 38.460 -0.056 0.000 1.415 140 Y HN 1.436 nan 8.280 nan 0.000 0.488 141 G N 2.474 111.108 108.800 -0.277 0.000 2.195 141 G HA2 -0.201 3.759 3.960 0.000 0.000 0.246 141 G HA3 -0.201 3.759 3.960 0.000 0.000 0.246 141 G C 0.422 175.107 174.900 -0.359 0.000 0.984 141 G CA 0.022 44.954 45.100 -0.280 0.000 0.633 141 G HN 1.191 nan 8.290 nan 0.000 0.525 142 G N -1.438 107.057 108.800 -0.509 0.000 3.107 142 G HA2 0.631 4.591 3.960 0.000 0.000 0.233 142 G HA3 0.631 4.591 3.960 0.000 0.000 0.233 142 G C 0.056 174.415 174.900 -0.901 0.000 1.168 142 G CA 0.305 44.773 45.100 -1.054 0.000 0.801 142 G HN 0.928 nan 8.290 nan 0.000 0.605 143 K N -0.114 119.869 120.400 -0.695 0.000 3.419 143 K HA -0.152 4.168 4.320 0.000 0.000 0.272 143 K C -0.727 175.795 176.600 -0.130 0.000 0.973 143 K CA 0.054 56.150 56.287 -0.320 0.000 0.749 143 K CB -1.242 31.158 32.500 -0.167 0.000 1.403 143 K HN 0.197 nan 8.250 nan 0.000 0.456 144 F N 0.507 120.413 119.950 -0.072 0.000 2.378 144 F HA 0.364 4.891 4.527 0.000 0.000 0.319 144 F C 0.994 176.775 175.800 -0.031 0.000 1.155 144 F CA -0.990 56.971 58.000 -0.066 0.000 1.157 144 F CB 0.529 39.475 39.000 -0.090 0.000 1.252 144 F HN 0.063 nan 8.300 nan 0.000 0.550 145 D N 0.051 120.574 120.400 0.206 0.000 2.788 145 D HA 0.243 4.883 4.640 0.000 0.000 0.247 145 D C 0.801 177.157 176.300 0.094 0.000 1.236 145 D CA -0.532 53.539 54.000 0.119 0.000 0.898 145 D CB 1.453 42.311 40.800 0.097 0.000 1.401 145 D HN 0.475 nan 8.370 nan 0.000 0.549 146 R N 1.510 122.054 120.500 0.073 0.000 2.105 146 R HA -0.146 4.195 4.340 0.000 0.000 0.239 146 R C 1.704 178.032 176.300 0.047 0.000 1.135 146 R CA 1.968 58.099 56.100 0.052 0.000 0.967 146 R CB 0.083 30.412 30.300 0.048 0.000 0.861 146 R HN 0.502 nan 8.270 nan 0.000 0.442 147 S N -0.587 115.149 115.700 0.059 0.000 2.481 147 S HA -0.081 4.389 4.470 0.000 0.000 0.231 147 S C 1.408 176.064 174.600 0.094 0.000 0.996 147 S CA 0.580 58.819 58.200 0.066 0.000 0.942 147 S CB 0.201 63.440 63.200 0.065 0.000 0.768 147 S HN 0.418 nan 8.310 nan 0.000 0.520 148 Q N 1.680 121.545 119.800 0.109 0.000 2.247 148 Q HA 0.227 4.568 4.340 0.000 0.000 0.211 148 Q C 0.193 176.263 176.000 0.117 0.000 0.861 148 Q CA -0.037 55.859 55.803 0.156 0.000 0.949 148 Q CB 0.747 29.613 28.738 0.214 0.000 1.115 148 Q HN 0.702 nan 8.270 nan 0.000 0.507 149 S N 0.150 115.883 115.700 0.055 0.000 2.576 149 S HA 0.221 4.691 4.470 0.000 0.000 0.276 149 S C -0.430 174.172 174.600 0.003 0.000 1.339 149 S CA -0.668 57.526 58.200 -0.010 0.000 1.039 149 S CB 0.555 63.727 63.200 -0.046 0.000 0.902 149 S HN 0.224 nan 8.310 nan 0.000 0.516 150 F N 3.636 123.431 119.950 -0.257 0.000 2.405 150 F HA 0.576 5.103 4.527 0.000 0.000 0.355 150 F C -0.341 175.275 175.800 -0.307 0.000 1.121 150 F CA -0.992 56.786 58.000 -0.370 0.000 1.112 150 F CB 1.261 40.011 39.000 -0.417 0.000 1.126 150 F HN 0.595 nan 8.300 nan 0.000 0.481 151 V N 7.536 126.939 119.914 -0.852 0.000 2.407 151 V HA 0.979 5.099 4.120 0.000 0.000 0.291 151 V C -0.383 175.074 176.094 -1.063 0.000 1.018 151 V CA 0.652 62.555 62.300 -0.662 0.000 0.842 151 V CB 0.548 32.182 31.823 -0.315 0.000 0.996 151 V HN 1.272 nan 8.190 nan 0.000 0.426 152 G N 5.406 113.687 108.800 -0.865 0.000 2.373 152 G HA2 0.212 4.172 3.960 0.000 0.000 0.250 152 G HA3 0.212 4.172 3.960 0.000 0.000 0.250 152 G C -1.310 173.524 174.900 -0.110 0.000 1.304 152 G CA -0.435 44.257 45.100 -0.680 0.000 0.948 152 G HN 0.759 nan 8.290 nan 0.000 0.474 153 E N -0.502 119.830 120.200 0.221 0.000 2.199 153 E HA 0.641 4.992 4.350 0.000 0.000 0.265 153 E C -1.250 175.883 176.600 0.887 0.000 0.882 153 E CA -0.548 56.212 56.400 0.600 0.000 0.759 153 E CB 2.937 33.014 29.700 0.629 0.000 1.148 153 E HN 0.412 nan 8.360 nan 0.000 0.412 154 I N 1.926 123.001 120.570 0.843 0.000 2.465 154 I HA 0.602 4.772 4.170 0.000 0.000 0.291 154 I C -0.214 176.142 176.117 0.398 0.000 1.014 154 I CA -0.104 61.588 61.300 0.653 0.000 1.093 154 I CB 1.583 39.925 38.000 0.570 0.000 1.267 154 I HN 0.625 nan 8.210 nan 0.000 0.431 155 G N 3.080 111.949 108.800 0.115 0.000 2.708 155 G HA2 0.365 4.325 3.960 0.000 0.000 0.289 155 G HA3 0.365 4.325 3.960 0.000 0.000 0.289 155 G C -1.030 173.344 174.900 -0.875 0.000 1.416 155 G CA -0.510 44.276 45.100 -0.525 0.000 0.829 155 G HN 0.487 nan 8.290 nan 0.000 0.480 156 D N -1.240 118.159 120.400 -1.669 0.000 2.708 156 D HA -0.160 4.480 4.640 0.000 0.000 0.236 156 D C 0.267 176.180 176.300 -0.645 0.000 1.146 156 D CA 0.793 54.154 54.000 -1.066 0.000 0.662 156 D CB -0.697 39.986 40.800 -0.195 0.000 1.059 156 D HN 0.355 nan 8.370 nan 0.000 0.428 157 L N 0.846 121.500 121.223 -0.948 0.000 2.369 157 L HA 0.201 4.541 4.340 0.000 0.000 0.279 157 L C -0.464 176.195 176.870 -0.352 0.000 1.108 157 L CA -0.002 54.697 54.840 -0.235 0.000 0.852 157 L CB 0.148 42.242 42.059 0.059 0.000 1.169 157 L HN -0.044 nan 8.230 nan 0.000 0.452 158 Y N 4.953 125.283 120.300 0.050 0.000 2.442 158 Y HA 0.575 5.125 4.550 0.000 0.000 0.344 158 Y C -0.138 175.602 175.900 -0.267 0.000 0.976 158 Y CA -0.730 57.230 58.100 -0.233 0.000 1.040 158 Y CB 2.004 40.137 38.460 -0.545 0.000 1.228 158 Y HN 0.436 nan 8.280 nan 0.000 0.451 159 M N 3.823 123.303 119.600 -0.199 0.000 2.267 159 M HA 0.427 4.907 4.480 0.000 0.000 0.289 159 M C -2.072 174.219 176.300 -0.015 0.000 1.043 159 M CA -0.325 55.005 55.300 0.048 0.000 0.928 159 M CB 1.890 34.579 32.600 0.148 0.000 1.613 159 M HN 0.725 nan 8.290 nan 0.000 0.450 160 W N 2.540 123.976 121.300 0.227 0.000 2.719 160 W HA 0.295 4.955 4.660 0.000 0.000 0.352 160 W C 0.274 176.922 176.519 0.214 0.000 1.085 160 W CA -0.393 57.066 57.345 0.189 0.000 1.187 160 W CB 1.426 30.964 29.460 0.130 0.000 1.417 160 W HN 0.665 nan 8.180 nan 0.000 0.557 161 D N -0.351 120.310 120.400 0.434 0.000 2.358 161 D HA 0.002 4.643 4.640 0.000 0.000 0.224 161 D C 0.238 176.684 176.300 0.244 0.000 1.123 161 D CA 0.122 54.319 54.000 0.329 0.000 0.833 161 D CB 0.044 41.001 40.800 0.262 0.000 0.946 161 D HN 0.145 nan 8.370 nan 0.000 0.505 162 S N -1.369 114.461 115.700 0.216 0.000 2.661 162 S HA 0.581 5.051 4.470 0.000 0.000 0.285 162 S C -0.575 174.015 174.600 -0.017 0.000 1.138 162 S CA -0.889 57.354 58.200 0.072 0.000 0.855 162 S CB 1.842 65.064 63.200 0.036 0.000 1.136 162 S HN -0.093 nan 8.310 nan 0.000 0.484 163 V N 2.330 122.185 119.914 -0.100 0.000 2.389 163 V HA 0.316 4.436 4.120 0.000 0.000 0.264 163 V C -0.399 175.573 176.094 -0.204 0.000 1.049 163 V CA -0.531 61.670 62.300 -0.165 0.000 0.932 163 V CB 0.255 31.977 31.823 -0.168 0.000 1.011 163 V HN 0.719 nan 8.190 nan 0.000 0.475 164 L N 9.734 130.781 121.223 -0.293 0.000 2.367 164 L HA 0.383 4.724 4.340 0.000 0.000 0.275 164 L C -1.561 175.111 176.870 -0.330 0.000 1.129 164 L CA -1.070 53.529 54.840 -0.401 0.000 0.839 164 L CB 0.592 42.273 42.059 -0.629 0.000 1.133 164 L HN 0.464 nan 8.230 nan 0.000 0.453 165 P HA 0.162 nan 4.420 nan 0.000 0.274 165 P C -2.222 174.881 177.300 -0.328 0.000 1.237 165 P CA -1.336 61.628 63.100 -0.227 0.000 0.793 165 P CB 0.158 31.754 31.700 -0.174 0.000 0.977 166 P HA -0.242 nan 4.420 nan 0.000 0.218 166 P C 1.365 178.413 177.300 -0.420 0.000 1.154 166 P CA 1.916 64.740 63.100 -0.460 0.000 0.872 166 P CB -0.105 31.544 31.700 -0.085 0.000 0.790 167 E N -0.370 119.681 120.200 -0.248 0.000 2.110 167 E HA -0.205 4.145 4.350 0.000 0.000 0.193 167 E C 1.702 178.173 176.600 -0.216 0.000 0.988 167 E CA 1.112 57.401 56.400 -0.184 0.000 0.804 167 E CB -0.895 28.728 29.700 -0.129 0.000 0.745 167 E HN 0.179 nan 8.360 nan 0.000 0.458 168 N N 0.600 119.131 118.700 -0.282 0.000 2.300 168 N HA 0.036 4.776 4.740 0.000 0.000 0.179 168 N C 1.809 177.104 175.510 -0.359 0.000 1.016 168 N CA 0.687 53.550 53.050 -0.311 0.000 0.876 168 N CB -0.023 38.239 38.487 -0.376 0.000 0.979 168 N HN 0.244 nan 8.380 nan 0.000 0.432 169 I N 0.543 120.836 120.570 -0.463 0.000 2.315 169 I HA -0.161 4.009 4.170 0.000 0.000 0.248 169 I C 1.762 177.729 176.117 -0.251 0.000 1.117 169 I CA 0.769 61.783 61.300 -0.477 0.000 1.404 169 I CB -0.078 37.343 38.000 -0.965 0.000 1.071 169 I HN 0.037 nan 8.210 nan 0.000 0.419 170 L N -0.604 120.476 121.223 -0.239 0.000 2.217 170 L HA -0.113 4.228 4.340 0.000 0.000 0.211 170 L C 2.507 179.353 176.870 -0.040 0.000 1.107 170 L CA 0.756 55.569 54.840 -0.045 0.000 0.783 170 L CB -0.515 41.526 42.059 -0.030 0.000 0.919 170 L HN 0.132 nan 8.230 nan 0.000 0.442 171 S N 0.010 115.645 115.700 -0.108 0.000 2.406 171 S HA -0.073 4.397 4.470 0.000 0.000 0.228 171 S C 2.204 176.737 174.600 -0.113 0.000 1.020 171 S CA 1.083 59.219 58.200 -0.108 0.000 0.965 171 S CB -0.081 63.050 63.200 -0.114 0.000 0.798 171 S HN 0.487 nan 8.310 nan 0.000 0.488 172 A N 0.380 123.143 122.820 -0.095 0.000 1.897 172 A HA -0.053 4.267 4.320 0.000 0.000 0.215 172 A C 1.942 179.371 177.584 -0.258 0.000 1.181 172 A CA 1.231 53.234 52.037 -0.058 0.000 0.620 172 A CB -0.848 18.229 19.000 0.129 0.000 0.821 172 A HN 0.556 nan 8.150 nan 0.000 0.443 173 Y N 0.766 120.806 120.300 -0.433 0.000 2.181 173 Y HA -0.182 4.368 4.550 0.000 0.000 0.288 173 Y C 2.219 177.925 175.900 -0.323 0.000 1.146 173 Y CA 2.145 59.899 58.100 -0.576 0.000 1.164 173 Y CB -0.558 37.777 38.460 -0.209 0.000 0.982 173 Y HN 0.436 nan 8.280 nan 0.000 0.515 174 Q N -0.522 119.059 119.800 -0.364 0.000 2.436 174 Q HA 0.123 4.463 4.340 0.000 0.000 0.209 174 Q C 1.370 177.216 176.000 -0.256 0.000 0.965 174 Q CA 0.794 56.388 55.803 -0.349 0.000 0.910 174 Q CB -0.021 28.593 28.738 -0.206 0.000 0.980 174 Q HN 0.699 nan 8.270 nan 0.000 0.491 175 G N 0.979 109.644 108.800 -0.225 0.000 2.131 175 G HA2 -0.237 3.723 3.960 0.000 0.000 0.223 175 G HA3 -0.237 3.723 3.960 0.000 0.000 0.223 175 G C 0.303 175.142 174.900 -0.100 0.000 0.990 175 G CA 0.372 45.383 45.100 -0.148 0.000 0.671 175 G HN 0.366 nan 8.290 nan 0.000 0.521 176 T N -0.701 113.786 114.554 -0.111 0.000 3.466 176 T HA 0.633 4.984 4.350 0.000 0.000 0.297 176 T C -2.023 172.614 174.700 -0.105 0.000 1.640 176 T CA -1.052 60.995 62.100 -0.089 0.000 1.631 176 T CB 2.469 71.294 68.868 -0.071 0.000 0.928 176 T HN 0.273 nan 8.240 nan 0.000 0.688 177 P HA 0.308 nan 4.420 nan 0.000 0.276 177 P C 0.060 177.332 177.300 -0.047 0.000 1.244 177 P CA -0.743 62.280 63.100 -0.128 0.000 0.801 177 P CB 1.013 32.521 31.700 -0.320 0.000 1.006 178 L N 2.592 123.869 121.223 0.091 0.000 2.452 178 L HA 0.212 4.552 4.340 0.000 0.000 0.267 178 L C -1.662 175.387 176.870 0.299 0.000 1.188 178 L CA -1.493 53.437 54.840 0.149 0.000 0.821 178 L CB -0.663 41.452 42.059 0.093 0.000 1.102 178 L HN 0.325 nan 8.230 nan 0.000 0.470 179 P HA 0.021 nan 4.420 nan 0.000 0.260 179 P C -0.878 176.559 177.300 0.228 0.000 1.185 179 P CA -0.082 63.129 63.100 0.185 0.000 0.763 179 P CB 0.355 32.138 31.700 0.139 0.000 0.776 180 A N 3.994 126.785 122.820 -0.050 0.000 2.292 180 A HA 0.329 4.649 4.320 0.000 0.000 0.319 180 A C 1.141 178.652 177.584 -0.121 0.000 1.206 180 A CA -0.640 51.118 52.037 -0.465 0.000 0.835 180 A CB 0.292 18.752 19.000 -0.899 0.000 1.164 180 A HN 0.570 nan 8.150 nan 0.000 0.505 181 N N 2.606 121.281 118.700 -0.042 0.000 2.388 181 N HA 0.012 4.752 4.740 0.000 0.000 0.176 181 N C 0.835 176.398 175.510 0.088 0.000 1.062 181 N CA 0.901 53.993 53.050 0.070 0.000 0.895 181 N CB -0.300 38.265 38.487 0.130 0.000 1.018 181 N HN 0.580 nan 8.380 nan 0.000 0.456 182 I N -0.755 119.865 120.570 0.084 0.000 2.364 182 I HA 0.142 4.313 4.170 0.000 0.000 0.241 182 I C 0.056 176.239 176.117 0.110 0.000 1.082 182 I CA 0.469 61.848 61.300 0.132 0.000 1.401 182 I CB 0.111 38.228 38.000 0.195 0.000 1.126 182 I HN -0.027 nan 8.210 nan 0.000 0.429 183 L N 0.368 121.631 121.223 0.067 0.000 2.408 183 L HA 0.407 4.747 4.340 0.000 0.000 0.268 183 L C -1.456 175.413 176.870 -0.001 0.000 0.986 183 L CA -0.316 54.565 54.840 0.068 0.000 0.820 183 L CB 2.032 44.171 42.059 0.134 0.000 1.303 183 L HN -0.037 nan 8.230 nan 0.000 0.411 184 D N 1.425 121.843 120.400 0.030 0.000 2.863 184 D HA 0.131 4.771 4.640 0.000 0.000 0.245 184 D C -0.016 176.265 176.300 -0.031 0.000 1.211 184 D CA -0.469 53.559 54.000 0.046 0.000 0.888 184 D CB 1.230 42.109 40.800 0.131 0.000 1.483 184 D HN 0.539 nan 8.370 nan 0.000 0.533 185 W N 3.039 123.976 121.300 -0.606 0.000 2.595 185 W HA -0.091 4.569 4.660 0.000 0.000 0.257 185 W C 0.699 177.105 176.519 -0.189 0.000 1.267 185 W CA 0.564 57.606 57.345 -0.505 0.000 1.300 185 W CB 0.499 29.436 29.460 -0.871 0.000 1.120 185 W HN 0.538 nan 8.180 nan 0.000 0.618 186 Q N 0.274 120.125 119.800 0.086 0.000 2.311 186 Q HA 0.058 4.398 4.340 0.000 0.000 0.203 186 Q C 0.802 176.826 176.000 0.041 0.000 0.954 186 Q CA 1.406 57.268 55.803 0.098 0.000 0.885 186 Q CB 0.074 28.940 28.738 0.213 0.000 0.963 186 Q HN 0.113 nan 8.270 nan 0.000 0.471 187 A N -0.149 122.705 122.820 0.057 0.000 3.448 187 A HA 0.337 4.657 4.320 0.000 0.000 0.232 187 A C -1.247 176.419 177.584 0.136 0.000 1.018 187 A CA -0.539 51.579 52.037 0.134 0.000 0.996 187 A CB -0.052 19.051 19.000 0.171 0.000 1.283 187 A HN 0.181 nan 8.150 nan 0.000 0.586 188 L N 1.053 122.271 121.223 -0.009 0.000 2.290 188 L HA 0.447 4.787 4.340 0.000 0.000 0.284 188 L C -0.062 176.765 176.870 -0.071 0.000 1.078 188 L CA -0.082 54.731 54.840 -0.045 0.000 0.815 188 L CB 0.847 42.827 42.059 -0.132 0.000 1.162 188 L HN 0.468 nan 8.230 nan 0.000 0.435 189 N N 3.985 122.543 118.700 -0.237 0.000 2.501 189 N HA 0.292 5.033 4.740 0.000 0.000 0.245 189 N C -1.337 174.148 175.510 -0.042 0.000 0.974 189 N CA -0.301 52.552 53.050 -0.327 0.000 0.941 189 N CB 0.361 38.476 38.487 -0.620 0.000 1.122 189 N HN 0.440 nan 8.380 nan 0.000 0.507 190 Y N 0.177 120.412 120.300 -0.110 0.000 2.662 190 Y HA 0.753 5.304 4.550 0.000 0.000 0.335 190 Y C -0.671 175.183 175.900 -0.078 0.000 1.066 190 Y CA -1.289 56.776 58.100 -0.060 0.000 1.116 190 Y CB 1.200 39.686 38.460 0.044 0.000 1.308 190 Y HN 0.312 nan 8.280 nan 0.000 0.502 191 E N 1.512 121.693 120.200 -0.031 0.000 2.274 191 E HA 0.468 4.818 4.350 0.000 0.000 0.269 191 E C -1.846 174.720 176.600 -0.057 0.000 0.891 191 E CA -0.536 55.798 56.400 -0.111 0.000 0.784 191 E CB 1.685 31.324 29.700 -0.102 0.000 1.225 191 E HN 0.753 nan 8.360 nan 0.000 0.412 192 I N 4.177 124.718 120.570 -0.049 0.000 2.353 192 I HA 0.312 4.482 4.170 0.000 0.000 0.293 192 I C 1.208 177.241 176.117 -0.139 0.000 0.992 192 I CA -0.470 60.775 61.300 -0.092 0.000 1.268 192 I CB 1.086 39.085 38.000 -0.001 0.000 1.387 192 I HN 0.449 nan 8.210 nan 0.000 0.478 193 R N 3.766 124.123 120.500 -0.238 0.000 2.373 193 R HA 0.316 4.656 4.340 0.000 0.000 0.221 193 R C 0.581 176.838 176.300 -0.072 0.000 0.893 193 R CA 0.050 56.021 56.100 -0.215 0.000 1.049 193 R CB 1.230 31.260 30.300 -0.450 0.000 1.119 193 R HN 0.861 nan 8.270 nan 0.000 0.535 194 G N -0.616 108.169 108.800 -0.025 0.000 3.265 194 G HA2 0.034 3.994 3.960 0.000 0.000 0.171 194 G HA3 0.034 3.994 3.960 0.000 0.000 0.171 194 G C -1.538 173.440 174.900 0.131 0.000 1.110 194 G CA -0.291 44.854 45.100 0.076 0.000 0.855 194 G HN 0.079 nan 8.290 nan 0.000 0.658 195 Y N 1.470 121.774 120.300 0.007 0.000 2.691 195 Y HA 0.603 5.153 4.550 0.000 0.000 0.338 195 Y C -0.379 175.501 175.900 -0.033 0.000 1.148 195 Y CA -1.683 56.414 58.100 -0.005 0.000 1.430 195 Y CB 0.380 38.846 38.460 0.011 0.000 1.303 195 Y HN 0.320 nan 8.280 nan 0.000 0.499 196 V N 7.733 127.572 119.914 -0.126 0.000 2.567 196 V HA 0.537 4.657 4.120 0.000 0.000 0.298 196 V C -1.590 174.381 176.094 -0.206 0.000 1.047 196 V CA -0.705 61.386 62.300 -0.349 0.000 0.880 196 V CB 1.238 32.677 31.823 -0.639 0.000 1.009 196 V HN 0.436 nan 8.190 nan 0.000 0.429 197 I N 7.082 127.511 120.570 -0.236 0.000 2.460 197 I HA 0.505 4.675 4.170 0.000 0.000 0.298 197 I C 0.082 176.177 176.117 -0.037 0.000 0.989 197 I CA -0.698 60.546 61.300 -0.093 0.000 1.173 197 I CB 1.839 39.778 38.000 -0.102 0.000 1.338 197 I HN 0.527 nan 8.210 nan 0.000 0.456 198 I N 6.032 126.604 120.570 0.004 0.000 2.315 198 I HA 0.300 4.470 4.170 0.000 0.000 0.291 198 I C 0.259 176.361 176.117 -0.025 0.000 1.006 198 I CA -0.335 60.947 61.300 -0.030 0.000 1.265 198 I CB 0.608 38.566 38.000 -0.071 0.000 1.387 198 I HN 0.339 nan 8.210 nan 0.000 0.475 199 K N 6.479 126.866 120.400 -0.020 0.000 2.482 199 K HA 0.576 4.896 4.320 0.000 0.000 0.257 199 K C -2.699 173.898 176.600 -0.006 0.000 0.969 199 K CA -2.104 54.185 56.287 0.002 0.000 0.842 199 K CB 2.179 34.700 32.500 0.035 0.000 1.359 199 K HN 0.065 nan 8.250 nan 0.000 0.441 200 P HA 0.099 nan 4.420 nan 0.000 0.271 200 P C -0.547 176.724 177.300 -0.047 0.000 1.218 200 P CA -0.594 62.489 63.100 -0.027 0.000 0.780 200 P CB 0.410 32.099 31.700 -0.019 0.000 0.901 201 L N 5.222 126.369 121.223 -0.127 0.000 2.433 201 L HA 0.074 4.414 4.340 0.000 0.000 0.284 201 L C 0.734 177.432 176.870 -0.287 0.000 1.120 201 L CA 0.407 55.046 54.840 -0.334 0.000 0.879 201 L CB -0.357 41.454 42.059 -0.413 0.000 1.232 201 L HN 0.239 nan 8.230 nan 0.000 0.454 202 V N 3.237 123.023 119.914 -0.212 0.000 3.660 202 V HA 0.107 4.227 4.120 0.000 0.000 0.276 202 V C 1.023 177.156 176.094 0.065 0.000 1.317 202 V CA 0.322 62.609 62.300 -0.022 0.000 1.097 202 V CB -0.483 31.402 31.823 0.103 0.000 0.863 202 V HN 0.904 nan 8.190 nan 0.000 0.438 203 W N -0.671 120.647 121.300 0.030 0.000 3.239 203 W HA 0.624 5.284 4.660 0.000 0.000 0.368 203 W C 0.125 176.602 176.519 -0.070 0.000 1.154 203 W CA -0.368 56.955 57.345 -0.037 0.000 1.860 203 W CB -0.436 28.963 29.460 -0.101 0.000 1.094 203 W HN 0.132 nan 8.180 nan 0.000 0.643 204 V N 0.000 119.880 119.914 -0.056 0.000 2.409 204 V HA 0.000 4.120 4.120 0.000 0.000 0.244 204 V CA 0.000 62.266 62.300 -0.057 0.000 1.235 204 V CB 0.000 31.713 31.823 -0.183 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556