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_B 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 0.922 115.532 114.554 0.093 0.000 2.893 2 T HA 0.122 4.471 4.350 -0.001 0.000 0.291 2 T C -0.519 174.147 174.700 -0.056 0.000 1.028 2 T CA -0.832 61.291 62.100 0.038 0.000 0.995 2 T CB 2.369 71.307 68.868 0.116 0.000 1.051 2 T HN 0.448 nan 8.240 nan 0.000 0.470 3 D N 1.808 122.160 120.400 -0.080 0.000 2.380 3 D HA 0.252 4.891 4.640 -0.001 0.000 0.230 3 D C -0.176 175.978 176.300 -0.243 0.000 1.154 3 D CA -0.614 53.312 54.000 -0.124 0.000 0.859 3 D CB 0.816 41.588 40.800 -0.047 0.000 1.045 3 D HN 0.181 nan 8.370 nan 0.000 0.495 4 L N 2.738 123.667 121.223 -0.490 0.000 2.791 4 L HA 0.198 4.537 4.340 -0.001 0.000 0.239 4 L C 0.347 176.990 176.870 -0.379 0.000 1.203 4 L CA 0.036 54.438 54.840 -0.731 0.000 1.002 4 L CB -0.397 40.724 42.059 -1.564 0.000 1.295 4 L HN 0.205 nan 8.230 nan 0.000 0.504 5 S N 0.387 116.032 115.700 -0.093 0.000 2.515 5 S HA 0.375 4.844 4.470 -0.001 0.000 0.285 5 S C 1.316 175.954 174.600 0.062 0.000 1.265 5 S CA 0.506 58.778 58.200 0.120 0.000 1.079 5 S CB 0.196 63.456 63.200 0.100 0.000 0.877 5 S HN 0.658 nan 8.310 nan 0.000 0.493 6 G N 2.824 111.686 108.800 0.102 0.000 2.143 6 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.248 6 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.248 6 G C -0.145 174.750 174.900 -0.009 0.000 0.991 6 G CA 0.288 45.396 45.100 0.013 0.000 0.689 6 G HN 0.589 nan 8.290 nan 0.000 0.522 7 K N -1.241 119.191 120.400 0.054 0.000 2.350 7 K HA 0.835 5.155 4.320 -0.001 0.000 0.241 7 K C -0.703 175.968 176.600 0.119 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 1.638 121.572 119.914 0.033 0.000 3.007 8 V HA 0.479 4.598 4.120 -0.001 0.000 0.311 8 V C -1.607 174.498 176.094 0.019 0.000 1.120 8 V CA -0.819 61.558 62.300 0.129 0.000 0.980 8 V CB 1.697 33.622 31.823 0.170 0.000 1.033 8 V HN 0.513 nan 8.190 nan 0.000 0.429 9 F N 3.100 123.165 119.950 0.192 0.000 2.410 9 F HA 0.594 5.120 4.527 -0.002 0.000 0.349 9 F C 0.147 175.879 175.800 -0.113 0.000 1.117 9 F CA -0.595 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 5.668 125.538 119.914 -0.073 0.000 2.378 10 V HA 0.507 4.627 4.120 -0.001 0.000 0.288 10 V C -1.221 174.643 176.094 -0.383 0.000 1.016 10 V CA -0.630 61.612 62.300 -0.096 0.000 0.840 10 V CB 0.610 32.430 31.823 -0.005 0.000 0.994 10 V HN 0.511 nan 8.190 nan 0.000 0.431 11 F N 8.434 128.346 119.950 -0.064 0.000 2.334 11 F HA 0.500 5.027 4.527 -0.001 0.000 0.365 11 F C -1.568 174.074 175.800 -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 -0.484 176.763 177.300 -0.087 0.000 1.191 12 P CA 0.559 63.518 63.100 -0.235 0.000 0.771 12 P CB 0.292 31.720 31.700 -0.453 0.000 0.929 13 R N -2.004 118.481 120.500 -0.026 0.000 2.752 13 R HA 0.512 4.851 4.340 -0.001 0.000 0.271 13 R C -1.036 175.271 176.300 0.012 0.000 1.026 13 R CA -1.002 55.118 56.100 0.033 0.000 0.901 13 R CB 0.896 31.285 30.300 0.149 0.000 1.243 13 R HN -0.254 nan 8.270 nan 0.000 0.463 14 E N 1.239 121.443 120.200 0.006 0.000 2.283 14 E HA 0.361 4.710 4.350 -0.001 0.000 0.278 14 E C -1.114 175.509 176.600 0.038 0.000 1.027 14 E CA -0.292 56.108 56.400 -0.001 0.000 0.843 14 E CB 1.079 30.773 29.700 -0.011 0.000 1.062 14 E HN 0.672 nan 8.360 nan 0.000 0.401 15 S N 1.757 117.481 115.700 0.040 0.000 2.661 15 S HA 0.226 4.696 4.470 -0.001 0.000 0.268 15 S C -0.531 174.102 174.600 0.056 0.000 1.162 15 S CA -0.716 57.522 58.200 0.064 0.000 0.817 15 S CB 1.499 64.759 63.200 0.099 0.000 1.141 15 S HN 0.331 nan 8.310 nan 0.000 0.477 16 V N 0.993 120.961 119.914 0.090 0.000 3.477 16 V HA 0.213 4.333 4.120 -0.001 0.000 0.297 16 V C 1.489 177.717 176.094 0.223 0.000 1.433 16 V CA 1.409 63.789 62.300 0.133 0.000 1.052 16 V CB -0.265 31.635 31.823 0.129 0.000 0.895 16 V HN 1.142 nan 8.190 nan 0.000 0.438 17 T N -2.944 111.730 114.554 0.201 0.000 3.044 17 T HA 0.146 4.495 4.350 -0.001 0.000 0.237 17 T C 0.460 175.348 174.700 0.313 0.000 1.001 17 T CA 0.107 62.373 62.100 0.278 0.000 1.160 17 T CB -0.238 68.756 68.868 0.211 0.000 0.889 17 T HN 0.379 nan 8.240 nan 0.000 0.442 18 D N 3.881 124.410 120.400 0.214 0.000 2.382 18 D HA 0.237 4.876 4.640 -0.001 0.000 0.259 18 D C 0.171 176.622 176.300 0.253 0.000 1.224 18 D CA 0.405 54.538 54.000 0.221 0.000 0.894 18 D CB 0.165 41.100 40.800 0.226 0.000 1.127 18 D HN 0.724 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 0.505 5.060 4.556 -0.001 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 0.742 30.370 29.762 -0.223 0.000 1.862 19 H HN 0.097 nan 8.280 nan 0.000 0.536 20 V N 0.561 120.523 119.914 0.080 0.000 2.448 20 V HA 0.490 4.609 4.120 -0.001 0.000 0.295 20 V C -0.579 175.496 176.094 -0.032 0.000 1.025 20 V CA -0.907 61.321 62.300 -0.121 0.000 0.859 20 V CB 1.307 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 5.384 124.067 118.700 -0.028 0.000 2.455 21 N HA 0.541 5.281 4.740 -0.001 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 40.457 38.487 -0.003 0.000 1.121 21 N HN 0.570 nan 8.380 nan 0.000 0.476 22 L N 3.332 124.542 121.223 -0.021 0.000 2.325 22 L HA 0.524 4.864 4.340 -0.001 0.000 0.281 22 L C 0.002 176.858 176.870 -0.025 0.000 1.004 22 L CA -0.637 54.213 54.840 0.016 0.000 0.823 22 L CB 1.050 43.147 42.059 0.062 0.000 1.236 22 L HN 0.371 nan 8.230 nan 0.000 0.415 23 I N 2.401 122.956 120.570 -0.024 0.000 2.321 23 I HA 0.405 4.575 4.170 -0.001 0.000 0.291 23 I C 0.547 176.658 176.117 -0.010 0.000 0.998 23 I CA 0.129 61.406 61.300 -0.038 0.000 1.227 23 I CB 1.789 39.754 38.000 -0.059 0.000 1.368 23 I HN 0.532 nan 8.210 nan 0.000 0.466 24 T N 6.722 121.282 114.554 0.010 0.000 2.928 24 T HA 0.501 4.850 4.350 -0.001 0.000 0.296 24 T C -2.504 172.229 174.700 0.055 0.000 1.000 24 T CA -1.510 60.621 62.100 0.052 0.000 0.989 24 T CB 1.395 70.310 68.868 0.079 0.000 1.005 24 T HN 0.355 nan 8.240 nan 0.000 0.442 25 P HA 0.345 nan 4.420 nan 0.000 0.220 25 P C -0.868 176.475 177.300 0.072 0.000 1.778 25 P CA -0.317 62.824 63.100 0.068 0.000 0.912 25 P CB -0.460 31.286 31.700 0.075 0.000 1.861 26 L N 0.521 121.789 121.223 0.075 0.000 2.296 26 L HA 0.346 4.685 4.340 -0.001 0.000 0.286 26 L C 0.952 177.866 176.870 0.072 0.000 1.023 26 L CA 0.238 55.130 54.840 0.087 0.000 0.812 26 L CB 1.736 43.869 42.059 0.123 0.000 1.223 26 L HN -0.034 nan 8.230 nan 0.000 0.421 27 E N 2.569 122.809 120.200 0.068 0.000 3.306 27 E HA 0.107 4.456 4.350 -0.001 0.000 0.197 27 E C -0.568 176.069 176.600 0.061 0.000 0.980 27 E CA -0.229 56.207 56.400 0.059 0.000 1.259 27 E CB 0.812 30.536 29.700 0.040 0.000 1.112 27 E HN 0.354 nan 8.360 nan 0.000 0.458 28 K N 2.190 122.641 120.400 0.085 0.000 2.206 28 K HA 0.382 4.702 4.320 -0.001 0.000 0.264 28 K C -2.623 174.043 176.600 0.110 0.000 0.967 28 K CA -1.928 54.406 56.287 0.079 0.000 0.844 28 K CB 1.384 33.931 32.500 0.079 0.000 1.099 28 K HN -0.166 nan 8.250 nan 0.000 0.441 29 P HA 0.073 nan 4.420 nan 0.000 0.271 29 P C -0.449 177.024 177.300 0.288 0.000 1.218 29 P CA -0.272 62.934 63.100 0.177 0.000 0.780 29 P CB 0.728 32.497 31.700 0.115 0.000 0.901 30 L N 2.507 123.926 121.223 0.326 0.000 2.361 30 L HA 0.101 4.441 4.340 -0.001 0.000 0.278 30 L C 1.991 179.120 176.870 0.433 0.000 1.113 30 L CA 0.244 55.309 54.840 0.374 0.000 0.849 30 L CB 0.320 42.596 42.059 0.362 0.000 1.155 30 L HN 0.531 nan 8.230 nan 0.000 0.452 31 Q N 2.347 122.357 119.800 0.351 0.000 2.263 31 Q HA 0.134 4.473 4.340 -0.001 0.000 0.196 31 Q C -0.095 175.945 176.000 0.067 0.000 0.965 31 Q CA 0.472 56.354 55.803 0.131 0.000 0.851 31 Q CB 0.717 29.531 28.738 0.128 0.000 0.948 31 Q HN 0.645 nan 8.270 nan 0.000 0.516 32 N N -0.092 118.690 118.700 0.137 0.000 2.272 32 N HA 0.404 5.143 4.740 -0.001 0.000 0.305 32 N C -1.182 174.482 175.510 0.258 0.000 1.103 32 N CA -0.293 52.792 53.050 0.059 0.000 0.791 32 N CB 1.935 40.411 38.487 -0.019 0.000 1.356 32 N HN 0.140 nan 8.380 nan 0.000 0.486 33 F N -1.863 118.176 119.950 0.149 0.000 2.713 33 F HA 0.693 5.220 4.527 -0.001 0.000 0.311 33 F C -1.323 174.563 175.800 0.144 0.000 1.141 33 F CA -0.672 57.435 58.000 0.179 0.000 0.939 33 F CB 1.470 40.586 39.000 0.193 0.000 1.325 33 F HN 0.173 nan 8.300 nan 0.000 0.453 34 T N 2.791 117.535 114.554 0.316 0.000 2.933 34 T HA 0.675 5.024 4.350 -0.001 0.000 0.305 34 T C -2.074 172.976 174.700 0.584 0.000 1.092 34 T CA -0.468 61.786 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 2.607 124.091 121.223 0.434 0.000 2.491 35 L HA 0.727 5.066 4.340 -0.001 0.000 0.267 35 L C -1.511 175.540 176.870 0.301 0.000 0.971 35 L CA -0.345 54.710 54.840 0.357 0.000 0.857 35 L CB 0.751 42.890 42.059 0.133 0.000 1.226 35 L HN 0.836 nan 8.230 nan 0.000 0.408 36 c N 5.339 124.189 118.600 0.417 0.000 2.417 36 c HA 0.936 5.505 4.570 -0.001 0.000 0.324 36 c C -0.497 173.792 174.090 0.331 0.000 1.240 36 c CA -0.611 55.876 56.329 0.263 0.000 1.632 36 c CB 0.501 43.321 42.510 0.517 0.000 2.241 36 c HN 0.785 nan 8.230 nan 0.000 0.499 37 F N -0.206 119.747 119.950 0.005 0.000 2.773 37 F HA 0.710 5.236 4.527 -0.001 0.000 0.314 37 F C -0.965 174.870 175.800 0.058 0.000 1.160 37 F CA -1.321 56.687 58.000 0.014 0.000 0.920 37 F CB 0.944 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 1.178 121.884 120.500 0.345 0.000 2.494 38 R HA 0.881 5.220 4.340 -0.001 0.000 0.305 38 R C -1.298 175.395 176.300 0.654 0.000 0.959 38 R CA -1.102 55.277 56.100 0.465 0.000 0.864 38 R CB 1.972 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 2.595 125.776 122.820 0.601 0.000 2.449 39 A HA 0.536 4.855 4.320 -0.001 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 1.432 121.760 120.300 0.047 0.000 2.317 40 Y HA 0.657 5.207 4.550 -0.001 0.000 0.325 40 Y C -0.464 175.359 175.900 -0.129 0.000 1.066 40 Y CA -0.959 56.942 58.100 -0.331 0.000 1.203 40 Y CB 1.619 39.328 38.460 -1.251 0.000 1.127 40 Y HN 0.742 nan 8.280 nan 0.000 0.451 41 S N 3.117 118.809 115.700 -0.013 0.000 2.549 41 S HA 0.440 4.909 4.470 -0.001 0.000 0.280 41 S C -0.615 173.908 174.600 -0.129 0.000 1.109 41 S CA -0.590 57.471 58.200 -0.231 0.000 0.905 41 S CB 0.944 63.998 63.200 -0.244 0.000 1.081 41 S HN 0.690 nan 8.310 nan 0.000 0.477 42 D N 2.771 123.045 120.400 -0.210 0.000 2.501 42 D HA 0.198 4.837 4.640 -0.001 0.000 0.226 42 D C -0.117 176.309 176.300 0.209 0.000 1.198 42 D CA -0.299 53.637 54.000 -0.105 0.000 0.830 42 D CB -0.090 40.531 40.800 -0.297 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 4.597 4.340 -0.001 0.000 0.280 43 L C 1.370 178.396 176.870 0.260 0.000 1.099 43 L CA 0.045 54.980 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 3.358 119.108 115.700 0.083 0.000 2.535 44 S HA 0.129 4.598 4.470 -0.001 0.000 0.214 44 S C 0.708 175.222 174.600 -0.143 0.000 0.980 44 S CA -0.473 57.584 58.200 -0.239 0.000 0.907 44 S CB -0.050 62.969 63.200 -0.302 0.000 0.790 44 S HN 0.669 nan 8.310 nan 0.000 0.510 45 R N 1.050 121.545 120.500 -0.009 0.000 2.541 45 R HA 0.785 5.124 4.340 -0.001 0.000 0.263 45 R C 0.043 176.335 176.300 -0.014 0.000 1.112 45 R CA -0.386 55.708 56.100 -0.010 0.000 1.170 45 R CB 0.166 30.483 30.300 0.029 0.000 1.167 45 R HN 0.062 nan 8.270 nan 0.000 0.582 46 A N 0.721 123.488 122.820 -0.088 0.000 2.425 46 A HA 0.425 4.745 4.320 -0.001 0.000 0.249 46 A C -0.942 176.525 177.584 -0.196 0.000 1.084 46 A CA -0.326 51.537 52.037 -0.290 0.000 0.781 46 A CB -0.231 18.654 19.000 -0.190 0.000 1.019 46 A HN 0.725 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 5.256 4.550 -0.001 0.000 0.335 47 Y C -0.165 175.470 175.900 -0.441 0.000 1.155 47 Y CA -0.873 57.043 58.100 -0.307 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 1.117 116.886 115.700 0.115 0.000 2.541 48 S HA 0.521 4.990 4.470 -0.001 0.000 0.283 48 S C -0.095 174.571 174.600 0.110 0.000 1.196 48 S CA -0.591 57.712 58.200 0.171 0.000 1.062 48 S CB 0.655 63.970 63.200 0.193 0.000 1.009 48 S HN 0.693 nan 8.310 nan 0.000 0.502 49 L N 2.852 124.131 121.223 0.093 0.000 2.445 49 L HA 0.510 4.849 4.340 -0.001 0.000 0.207 49 L C -0.055 176.721 176.870 -0.157 0.000 1.053 49 L CA 0.843 55.635 54.840 -0.081 0.000 0.841 49 L CB -0.613 41.555 42.059 0.182 0.000 1.074 49 L HN 0.742 nan 8.230 nan 0.000 0.479 50 F N 0.127 119.984 119.950 -0.155 0.000 2.585 50 F HA 0.456 4.982 4.527 -0.001 0.000 0.319 50 F C -0.316 175.476 175.800 -0.014 0.000 1.165 50 F CA -0.557 57.356 58.000 -0.146 0.000 0.949 50 F CB 1.719 40.632 39.000 -0.144 0.000 1.218 50 F HN -0.255 nan 8.300 nan 0.000 0.453 51 S N 6.056 121.584 115.700 -0.287 0.000 2.498 51 S HA 0.532 5.002 4.470 -0.001 0.000 0.317 51 S C -1.997 172.457 174.600 -0.243 0.000 1.090 51 S CA -0.317 57.788 58.200 -0.159 0.000 1.089 51 S CB 0.592 63.725 63.200 -0.111 0.000 0.997 51 S HN 0.592 nan 8.310 nan 0.000 0.470 52 Y N 5.096 125.265 120.300 -0.219 0.000 2.346 52 Y HA 0.646 5.195 4.550 -0.001 0.000 0.332 52 Y C -1.274 174.607 175.900 -0.032 0.000 0.985 52 Y CA -0.994 57.013 58.100 -0.156 0.000 1.112 52 Y CB 1.168 39.598 38.460 -0.051 0.000 1.170 52 Y HN 0.675 nan 8.280 nan 0.000 0.447 53 N N 2.717 121.516 118.700 0.166 0.000 2.249 53 N HA 0.501 5.241 4.740 -0.001 0.000 0.296 53 N C -0.985 174.667 175.510 0.236 0.000 1.051 53 N CA -0.540 52.625 53.050 0.191 0.000 0.815 53 N CB 2.128 40.689 38.487 0.124 0.000 1.487 53 N HN 0.658 nan 8.380 nan 0.000 0.475 54 T N -1.655 113.054 114.554 0.258 0.000 2.952 54 T HA 0.284 4.633 4.350 -0.001 0.000 0.286 54 T C -0.077 174.660 174.700 0.062 0.000 1.024 54 T CA -0.981 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 0.921 120.522 119.800 -0.332 0.000 2.604 55 Q HA 0.121 4.460 4.340 -0.001 0.000 0.307 55 Q C 1.043 176.940 176.000 -0.171 0.000 1.208 55 Q CA 0.897 56.404 55.803 -0.494 0.000 1.059 55 Q CB -1.382 26.994 28.738 -0.604 0.000 1.127 55 Q HN 1.702 nan 8.270 nan 0.000 0.425 56 G N 3.124 111.873 108.800 -0.085 0.000 2.160 56 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.251 56 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.251 56 G C -0.087 174.826 174.900 0.023 0.000 1.008 56 G CA 0.226 45.314 45.100 -0.021 0.000 0.724 56 G HN 0.601 nan 8.290 nan 0.000 0.514 57 R N 0.291 120.823 120.500 0.053 0.000 2.513 57 R HA 0.276 4.615 4.340 -0.001 0.000 0.283 57 R C -1.115 175.251 176.300 0.111 0.000 1.535 57 R CA -0.760 55.396 56.100 0.095 0.000 1.315 57 R CB 0.771 31.145 30.300 0.124 0.000 1.163 57 R HN 0.274 nan 8.270 nan 0.000 0.573 58 D N 1.377 121.821 120.400 0.074 0.000 2.302 58 D HA 0.075 4.714 4.640 -0.001 0.000 0.248 58 D C 0.015 176.334 176.300 0.032 0.000 1.094 58 D CA 0.360 54.386 54.000 0.043 0.000 0.897 58 D CB 0.680 41.483 40.800 0.005 0.000 1.200 58 D HN 0.346 nan 8.370 nan 0.000 0.429 59 N N 2.079 120.776 118.700 -0.006 0.000 2.740 59 N HA -0.215 4.524 4.740 -0.001 0.000 0.248 59 N C 0.501 176.053 175.510 0.069 0.000 1.062 59 N CA 0.895 53.911 53.050 -0.057 0.000 0.704 59 N CB -1.197 37.161 38.487 -0.214 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 0.026 4.376 4.350 -0.001 0.000 0.192 60 E C 0.311 176.937 176.600 0.043 0.000 0.984 60 E CA 0.966 57.468 56.400 0.169 0.000 0.806 60 E CB 0.170 30.042 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 0.434 4.773 4.340 -0.001 0.000 0.261 61 L C -2.181 174.761 176.870 0.120 0.000 0.978 61 L CA -0.805 53.976 54.840 -0.098 0.000 0.897 61 L CB 1.355 43.050 42.059 -0.606 0.000 1.207 61 L HN 0.042 nan 8.230 nan 0.000 0.425 62 L N 5.657 126.991 121.223 0.185 0.000 2.409 62 L HA 0.780 5.120 4.340 -0.001 0.000 0.272 62 L C -1.329 175.784 176.870 0.405 0.000 0.980 62 L CA -0.382 54.599 54.840 0.235 0.000 0.826 62 L CB 2.223 44.256 42.059 -0.043 0.000 1.268 62 L HN 0.301 nan 8.230 nan 0.000 0.407 63 V N 5.660 125.843 119.914 0.447 0.000 2.333 63 V HA 0.380 4.500 4.120 -0.001 0.000 0.274 63 V C -1.010 175.393 176.094 0.515 0.000 1.028 63 V CA -0.464 62.156 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 4.164 124.674 120.300 0.349 0.000 2.391 64 Y HA 0.487 5.036 4.550 -0.001 0.000 0.341 64 Y C 0.026 175.960 175.900 0.057 0.000 0.965 64 Y CA -0.963 57.253 58.100 0.192 0.000 1.067 64 Y CB 1.776 40.394 38.460 0.264 0.000 1.199 64 Y HN 0.512 nan 8.280 nan 0.000 0.450 65 K N 4.854 124.939 120.400 -0.525 0.000 2.240 65 K HA 0.187 4.507 4.320 -0.001 0.000 0.271 65 K C 0.262 176.389 176.600 -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 3.618 123.544 120.200 -0.458 0.000 2.028 66 E HA -0.093 4.256 4.350 -0.001 0.000 0.190 66 E C 0.611 177.025 176.600 -0.309 0.000 0.984 66 E CA 1.257 57.498 56.400 -0.264 0.000 0.800 66 E CB 0.195 29.826 29.700 -0.116 0.000 0.758 66 E HN 0.682 nan 8.360 nan 0.000 0.448 67 R N -1.580 118.702 120.500 -0.363 0.000 2.907 67 R HA 0.386 4.725 4.340 -0.001 0.000 0.266 67 R C -0.709 175.368 176.300 -0.373 0.000 1.031 67 R CA -0.734 55.170 56.100 -0.327 0.000 0.904 67 R CB 0.614 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 1.381 121.100 119.914 -0.324 0.000 2.540 68 V HA 0.274 4.393 4.120 -0.001 0.000 0.297 68 V C 1.463 177.446 176.094 -0.185 0.000 1.024 68 V CA 1.846 64.000 62.300 -0.244 0.000 1.105 68 V CB 0.208 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 4.191 112.898 108.800 -0.155 0.000 2.268 69 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.240 69 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.240 69 G C 0.133 174.952 174.900 -0.136 0.000 1.010 69 G CA 0.211 45.267 45.100 -0.074 0.000 0.618 69 G HN 0.645 nan 8.290 nan 0.000 0.516 70 E N 0.139 120.144 120.200 -0.325 0.000 2.133 70 E HA 0.598 4.947 4.350 -0.001 0.000 0.274 70 E C -1.218 175.029 176.600 -0.588 0.000 0.930 70 E CA -0.658 55.547 56.400 -0.324 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 0.841 120.948 120.300 -0.321 0.000 2.364 71 Y HA 0.342 4.891 4.550 -0.001 0.000 0.340 71 Y C 0.011 175.696 175.900 -0.359 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 3.481 119.269 115.700 0.147 0.000 2.513 72 S HA 0.643 5.113 4.470 -0.001 0.000 0.299 72 S C -1.665 173.294 174.600 0.599 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 3.282 124.806 121.223 0.501 0.000 2.356 73 L HA 0.611 4.950 4.340 -0.001 0.000 0.277 73 L C -2.027 174.958 176.870 0.192 0.000 0.996 73 L CA -0.378 54.712 54.840 0.418 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 5.854 126.214 120.300 0.099 0.000 2.331 74 Y HA 0.602 5.151 4.550 -0.001 0.000 0.338 74 Y C -0.260 175.603 175.900 -0.063 0.000 0.976 74 Y CA -0.769 57.340 58.100 0.016 0.000 1.137 74 Y CB 1.471 39.936 38.460 0.007 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 4.465 4.170 -0.001 0.000 0.284 75 I C 0.715 176.763 176.117 -0.116 0.000 1.012 75 I CA -0.914 60.258 61.300 -0.215 0.000 1.119 75 I CB 1.005 38.557 38.000 -0.746 0.000 1.261 75 I HN 0.851 nan 8.210 nan 0.000 0.448 76 G N 6.468 115.280 108.800 0.021 0.000 2.386 76 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.295 76 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.295 76 G C 0.975 175.925 174.900 0.084 0.000 0.979 76 G CA 1.004 46.117 45.100 0.023 0.000 1.193 76 G HN 0.860 nan 8.290 nan 0.000 0.508 77 R N -2.723 117.864 120.500 0.145 0.000 3.590 77 R HA -0.197 4.142 4.340 -0.001 0.000 0.463 77 R C 0.581 176.926 176.300 0.074 0.000 0.657 77 R CA 1.927 58.101 56.100 0.122 0.000 1.512 77 R CB -1.481 28.835 30.300 0.026 0.000 2.154 77 R HN 0.741 nan 8.270 nan 0.000 0.409 78 H N 1.388 120.442 119.070 -0.026 0.000 2.527 78 H HA 0.343 4.898 4.556 -0.001 0.000 0.321 78 H C 0.240 175.451 175.328 -0.195 0.000 1.087 78 H CA -0.010 55.975 56.048 -0.105 0.000 1.337 78 H CB 0.949 30.630 29.762 -0.135 0.000 1.440 78 H HN 0.189 nan 8.280 nan 0.000 0.490 79 K N 1.247 121.493 120.400 -0.256 0.000 2.185 79 K HA 0.765 5.084 4.320 -0.001 0.000 0.240 79 K C -1.290 175.179 176.600 -0.217 0.000 0.983 79 K CA -1.015 54.968 56.287 -0.507 0.000 0.873 79 K CB 1.930 33.772 32.500 -1.096 0.000 1.118 79 K HN 0.308 nan 8.250 nan 0.000 0.441 80 V N 1.338 121.159 119.914 -0.155 0.000 2.711 80 V HA 0.316 4.436 4.120 -0.001 0.000 0.304 80 V C -1.418 174.698 176.094 0.037 0.000 1.097 80 V CA -0.437 61.857 62.300 -0.010 0.000 0.906 80 V CB 2.490 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 3.614 118.169 114.554 0.001 0.000 2.824 81 T HA 0.639 4.988 4.350 -0.001 0.000 0.282 81 T C -0.503 174.169 174.700 -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 70.479 68.868 -0.058 0.000 0.960 81 T HN 0.550 nan 8.240 nan 0.000 0.441 82 S N 2.183 117.808 115.700 -0.126 0.000 2.526 82 S HA 0.537 5.006 4.470 -0.001 0.000 0.293 82 S C -0.497 174.016 174.600 -0.145 0.000 1.092 82 S CA -1.033 57.088 58.200 -0.131 0.000 0.980 82 S CB 1.567 64.693 63.200 -0.123 0.000 1.048 82 S HN 0.523 nan 8.310 nan 0.000 0.483 83 K N 1.024 121.369 120.400 -0.093 0.000 2.123 83 K HA 0.823 5.142 4.320 -0.001 0.000 0.248 83 K C -1.094 175.479 176.600 -0.046 0.000 0.969 83 K CA -0.775 55.473 56.287 -0.064 0.000 0.882 83 K CB 1.891 34.355 32.500 -0.060 0.000 1.080 83 K HN 0.303 nan 8.250 nan 0.000 0.441 84 V N 2.348 122.256 119.914 -0.009 0.000 3.178 84 V HA 0.393 4.512 4.120 -0.001 0.000 0.302 84 V C -1.603 174.500 176.094 0.015 0.000 1.262 84 V CA -0.901 61.398 62.300 -0.001 0.000 1.030 84 V CB 2.077 33.909 31.823 0.015 0.000 1.074 84 V HN 0.625 nan 8.190 nan 0.000 0.438 85 I N 4.839 125.415 120.570 0.009 0.000 2.337 85 I HA 0.482 4.651 4.170 -0.001 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 0.812 38.818 38.000 0.010 0.000 1.409 85 I HN 0.785 nan 8.210 nan 0.000 0.494 86 E N 5.696 125.938 120.200 0.070 0.000 2.408 86 E HA 0.527 4.876 4.350 -0.001 0.000 0.275 86 E C -1.503 175.170 176.600 0.121 0.000 0.935 86 E CA -1.266 55.196 56.400 0.103 0.000 0.775 86 E CB 1.717 31.507 29.700 0.150 0.000 1.277 86 E HN 0.285 nan 8.360 nan 0.000 0.455 87 K N 1.067 121.544 120.400 0.129 0.000 2.174 87 K HA 0.373 4.692 4.320 -0.001 0.000 0.275 87 K C -1.331 175.396 176.600 0.211 0.000 1.015 87 K CA -0.587 55.782 56.287 0.137 0.000 0.933 87 K CB 0.827 33.380 32.500 0.088 0.000 1.025 87 K HN 0.403 nan 8.250 nan 0.000 0.463 88 F N 5.001 124.985 119.950 0.057 0.000 2.499 88 F HA 0.391 4.918 4.527 -0.001 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 -1.880 175.404 177.300 -0.027 0.000 1.275 89 P CA -0.526 62.286 63.100 -0.480 0.000 0.841 89 P CB 1.995 33.312 31.700 -0.638 0.000 1.042 90 A N 2.797 125.697 122.820 0.133 0.000 2.604 90 A HA 0.644 4.964 4.320 -0.001 0.000 0.295 90 A C -3.081 174.501 177.584 -0.004 0.000 1.067 90 A CA -1.253 50.825 52.037 0.067 0.000 0.683 90 A CB 0.840 19.878 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 -0.888 176.437 177.300 0.043 0.000 1.216 91 P CA -0.072 62.806 63.100 -0.370 0.000 0.776 91 P CB 1.186 32.674 31.700 -0.354 0.000 0.881 92 V N 3.407 123.418 119.914 0.161 0.000 2.789 92 V HA 0.351 4.470 4.120 -0.001 0.000 0.311 92 V C -1.256 174.995 176.094 0.260 0.000 1.073 92 V CA -0.615 61.813 62.300 0.214 0.000 0.921 92 V CB 1.817 33.769 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 5.117 4.556 -0.001 0.000 0.328 93 H C -1.302 173.973 175.328 -0.088 0.000 1.044 93 H CA -0.446 55.660 56.048 0.096 0.000 1.212 93 H CB 1.481 31.409 29.762 0.276 0.000 1.428 93 H HN 0.587 nan 8.280 nan 0.000 0.483 94 I N 4.939 125.037 120.570 -0.787 0.000 2.433 94 I HA 0.225 4.394 4.170 -0.001 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 -0.853 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 5.305 4.570 -0.001 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 -0.074 0.000 2.062 95 c HN 0.571 nan 8.230 nan 0.000 0.471 96 V N 4.330 124.172 119.914 -0.120 0.000 2.733 96 V HA 0.853 4.972 4.120 -0.001 0.000 0.306 96 V C -0.432 175.564 176.094 -0.163 0.000 1.084 96 V CA 0.126 62.254 62.300 -0.287 0.000 0.905 96 V CB 2.239 33.742 31.823 -0.533 0.000 1.010 96 V HN 1.052 nan 8.190 nan 0.000 0.424 97 S N 5.565 121.115 115.700 -0.249 0.000 2.568 97 S HA 0.854 5.324 4.470 -0.001 0.000 0.293 97 S C -1.482 172.875 174.600 -0.404 0.000 1.089 97 S CA -0.638 57.342 58.200 -0.366 0.000 0.945 97 S CB 1.980 65.046 63.200 -0.224 0.000 1.077 97 S HN 1.140 nan 8.310 nan 0.000 0.485 98 W N 1.372 122.107 121.300 -0.942 0.000 3.127 98 W HA 0.645 5.304 4.660 -0.002 0.000 0.330 98 W C -1.559 174.686 176.519 -0.456 0.000 1.187 98 W CA -0.384 56.583 57.345 -0.629 0.000 1.198 98 W CB 1.573 30.732 29.460 -0.502 0.000 1.408 98 W HN 0.913 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 4.589 4.350 -0.001 0.000 0.266 99 E C 0.063 175.777 176.600 -1.477 0.000 0.880 99 E CA -0.157 55.673 56.400 -0.951 0.000 0.762 99 E CB 2.443 31.817 29.700 -0.544 0.000 1.180 99 E HN 0.381 nan 8.360 nan 0.000 0.416 100 S N 2.284 117.221 115.700 -1.272 0.000 2.383 100 S HA -0.158 4.311 4.470 -0.001 0.000 0.227 100 S C 1.748 176.016 174.600 -0.554 0.000 1.026 100 S CA 2.113 59.693 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 1.311 116.758 115.700 -0.421 0.000 2.370 101 S HA -0.107 4.362 4.470 -0.001 0.000 0.226 101 S C 2.051 176.528 174.600 -0.206 0.000 1.033 101 S CA 1.634 59.683 58.200 -0.251 0.000 1.011 101 S CB -0.803 62.283 63.200 -0.191 0.000 0.852 101 S HN 0.732 nan 8.310 nan 0.000 0.457 102 S N -0.134 115.414 115.700 -0.253 0.000 2.497 102 S HA 0.511 4.981 4.470 -0.001 0.000 0.221 102 S C 1.718 176.217 174.600 -0.169 0.000 1.037 102 S CA 0.522 58.613 58.200 -0.183 0.000 0.920 102 S CB -0.250 62.849 63.200 -0.168 0.000 0.800 102 S HN 1.468 nan 8.310 nan 0.000 0.505 103 G N 1.437 110.066 108.800 -0.285 0.000 2.179 103 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.260 103 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.260 103 G C 0.008 174.880 174.900 -0.047 0.000 0.977 103 G CA 0.112 45.136 45.100 -0.126 0.000 0.641 103 G HN 0.481 nan 8.290 nan 0.000 0.533 104 I N 1.503 121.960 120.570 -0.187 0.000 2.556 104 I HA 0.495 4.665 4.170 -0.001 0.000 0.284 104 I C 0.867 176.975 176.117 -0.014 0.000 1.114 104 I CA 0.058 61.314 61.300 -0.074 0.000 1.418 104 I CB 0.810 38.754 38.000 -0.095 0.000 1.394 104 I HN 0.459 nan 8.210 nan 0.000 0.552 105 A N 7.119 130.012 122.820 0.121 0.000 2.291 105 A HA 0.556 4.875 4.320 -0.001 0.000 0.311 105 A C -0.162 177.447 177.584 0.042 0.000 1.224 105 A CA -0.656 51.461 52.037 0.133 0.000 0.821 105 A CB 0.635 19.765 19.000 0.218 0.000 1.172 105 A HN 0.735 nan 8.150 nan 0.000 0.494 106 E N 1.611 121.793 120.200 -0.030 0.000 2.151 106 E HA 0.480 4.829 4.350 -0.001 0.000 0.275 106 E C -1.669 174.916 176.600 -0.025 0.000 0.936 106 E CA -0.156 56.251 56.400 0.012 0.000 0.777 106 E CB 1.666 31.441 29.700 0.125 0.000 1.108 106 E HN 0.565 nan 8.360 nan 0.000 0.401 107 F N 1.987 121.911 119.950 -0.043 0.000 2.458 107 F HA 0.383 4.909 4.527 -0.001 0.000 0.336 107 F C -0.804 174.890 175.800 -0.176 0.000 1.114 107 F CA -0.531 57.436 58.000 -0.055 0.000 0.987 107 F CB 1.052 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 6.058 127.366 121.300 0.014 0.000 2.463 108 W HA 0.601 5.261 4.660 -0.001 0.000 0.316 108 W C -1.375 175.036 176.519 -0.180 0.000 1.004 108 W CA -0.584 56.707 57.345 -0.089 0.000 1.309 108 W CB 1.139 30.537 29.460 -0.103 0.000 1.288 108 W HN 0.119 nan 8.180 nan 0.000 0.423 109 I N 5.093 125.631 120.570 -0.055 0.000 2.330 109 I HA 0.248 4.418 4.170 -0.001 0.000 0.289 109 I C 0.202 176.227 176.117 -0.154 0.000 1.001 109 I CA -0.368 60.829 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 5.331 123.911 118.700 -0.200 0.000 2.725 110 N HA -0.199 4.540 4.740 -0.001 0.000 0.249 110 N C 0.976 175.846 175.510 -1.066 0.000 1.103 110 N CA 1.228 53.982 53.050 -0.492 0.000 0.707 110 N CB -1.239 37.153 38.487 -0.158 0.000 1.043 110 N HN 1.121 nan 8.380 nan 0.000 0.553 111 G N -2.246 106.119 108.800 -0.724 0.000 2.148 111 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.254 111 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.254 111 G C 0.080 175.036 174.900 0.094 0.000 0.981 111 G CA 0.768 45.655 45.100 -0.355 0.000 0.670 111 G HN 0.526 nan 8.290 nan 0.000 0.528 112 T N 3.087 117.652 114.554 0.020 0.000 2.771 112 T HA 0.587 4.936 4.350 -0.001 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 2.756 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 -0.469 176.502 177.300 -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 31.579 31.700 -1.597 0.000 0.920 114 L N 2.627 123.589 121.223 -0.435 0.000 2.431 114 L HA 0.373 4.712 4.340 -0.001 0.000 0.260 114 L C 0.623 177.374 176.870 -0.197 0.000 1.098 114 L CA -1.430 53.270 54.840 -0.232 0.000 0.800 114 L CB 0.733 42.706 42.059 -0.143 0.000 1.210 114 L HN 0.102 nan 8.230 nan 0.000 0.465 115 V N 1.301 121.142 119.914 -0.121 0.000 2.529 115 V HA -0.013 4.106 4.120 -0.001 0.000 0.292 115 V C 0.493 176.564 176.094 -0.038 0.000 1.028 115 V CA -0.192 62.057 62.300 -0.085 0.000 1.074 115 V CB 0.092 31.878 31.823 -0.061 0.000 0.958 115 V HN 0.605 nan 8.190 nan 0.000 0.481 116 K N 5.025 125.399 120.400 -0.044 0.000 2.368 116 K HA 0.288 4.607 4.320 -0.001 0.000 0.282 116 K C -0.118 176.494 176.600 0.019 0.000 1.035 116 K CA -0.237 56.047 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 0.926 121.362 120.400 0.060 0.000 2.350 117 K HA 0.575 4.894 4.320 -0.001 0.000 0.241 117 K C -0.181 176.472 176.600 0.088 0.000 0.994 117 K CA -0.969 55.358 56.287 0.068 0.000 0.839 117 K CB 2.178 34.731 32.500 0.089 0.000 1.244 117 K HN 0.762 nan 8.250 nan 0.000 0.443 118 G N 0.803 109.652 108.800 0.082 0.000 2.620 118 G HA2 0.755 4.715 3.960 -0.001 0.000 0.301 118 G HA3 0.755 4.715 3.960 -0.001 0.000 0.301 118 G C -1.138 173.832 174.900 0.116 0.000 1.347 118 G CA -0.755 44.411 45.100 0.110 0.000 0.971 118 G HN 0.521 nan 8.290 nan 0.000 0.488 119 L N -1.528 119.811 121.223 0.193 0.000 2.582 119 L HA 0.729 5.068 4.340 -0.001 0.000 0.257 119 L C 0.161 177.180 176.870 0.248 0.000 0.974 119 L CA -1.418 53.503 54.840 0.136 0.000 0.851 119 L CB 1.790 43.886 42.059 0.062 0.000 1.424 119 L HN 0.647 nan 8.230 nan 0.000 0.412 120 R N 0.831 121.358 120.500 0.044 0.000 3.225 120 R HA -0.205 4.134 4.340 -0.001 0.000 0.245 120 R C -0.123 176.376 176.300 0.333 0.000 0.928 120 R CA 0.999 57.130 56.100 0.052 0.000 0.632 120 R CB -1.126 29.061 30.300 -0.188 0.000 1.038 120 R HN 0.857 nan 8.270 nan 0.000 0.461 121 Q N 0.232 120.132 119.800 0.166 0.000 2.289 121 Q HA 0.200 4.540 4.340 -0.001 0.000 0.273 121 Q C 1.235 177.274 176.000 0.065 0.000 1.029 121 Q CA 1.249 57.096 55.803 0.074 0.000 0.896 121 Q CB 0.588 29.330 28.738 0.007 0.000 1.182 121 Q HN 0.513 nan 8.270 nan 0.000 0.385 122 G N 2.958 111.753 108.800 -0.008 0.000 2.176 122 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.253 122 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.253 122 G C -0.547 174.356 174.900 0.005 0.000 0.979 122 G CA 0.198 45.279 45.100 -0.033 0.000 0.641 122 G HN 0.684 nan 8.290 nan 0.000 0.530 123 Y N 0.232 120.525 120.300 -0.011 0.000 2.307 123 Y HA 0.658 5.207 4.550 -0.001 0.000 0.324 123 Y C -0.269 175.624 175.900 -0.011 0.000 1.238 123 Y CA -1.338 56.831 58.100 0.114 0.000 1.280 123 Y CB 0.571 39.159 38.460 0.213 0.000 1.248 123 Y HN 0.024 nan 8.280 nan 0.000 0.508 124 F N 4.430 124.188 119.950 -0.320 0.000 2.477 124 F HA 0.369 4.895 4.527 -0.001 0.000 0.335 124 F C -0.401 175.070 175.800 -0.549 0.000 1.130 124 F CA -1.135 56.739 58.000 -0.210 0.000 0.948 124 F CB 1.489 40.418 39.000 -0.118 0.000 1.154 124 F HN 0.304 nan 8.300 nan 0.000 0.439 125 V N 4.615 124.536 119.914 0.011 0.000 2.439 125 V HA 0.244 4.363 4.120 -0.001 0.000 0.271 125 V C 0.440 176.619 176.094 0.141 0.000 1.040 125 V CA -0.343 61.964 62.300 0.011 0.000 1.002 125 V CB 0.309 32.139 31.823 0.011 0.000 1.000 125 V HN 0.662 nan 8.190 nan 0.000 0.477 126 E N 4.519 124.799 120.200 0.134 0.000 2.436 126 E HA 0.241 4.590 4.350 -0.001 0.000 0.262 126 E C 0.550 177.300 176.600 0.250 0.000 1.063 126 E CA 0.682 57.183 56.400 0.168 0.000 0.944 126 E CB 1.289 31.059 29.700 0.117 0.000 0.950 126 E HN 0.998 nan 8.360 nan 0.000 0.444 127 A N 2.284 125.196 122.820 0.152 0.000 2.267 127 A HA 0.130 4.449 4.320 -0.001 0.000 0.271 127 A C 0.196 177.814 177.584 0.057 0.000 1.131 127 A CA -0.080 52.026 52.037 0.113 0.000 0.818 127 A CB 0.255 19.303 19.000 0.081 0.000 1.118 127 A HN 0.763 nan 8.150 nan 0.000 0.501 128 Q N -1.680 118.140 119.800 0.032 0.000 2.459 128 Q HA -0.123 4.217 4.340 -0.001 0.000 0.314 128 Q C -2.429 173.615 176.000 0.073 0.000 1.432 128 Q CA 0.475 56.305 55.803 0.045 0.000 0.823 128 Q CB -1.583 27.178 28.738 0.038 0.000 1.124 128 Q HN 0.630 nan 8.270 nan 0.000 0.392 129 P HA 0.299 nan 4.420 nan 0.000 0.283 129 P C -0.745 176.387 177.300 -0.280 0.000 1.271 129 P CA -0.492 62.444 63.100 -0.274 0.000 0.841 129 P CB 1.011 32.076 31.700 -1.058 0.000 1.122 130 K N 1.898 122.077 120.400 -0.368 0.000 2.334 130 K HA 0.415 4.734 4.320 -0.001 0.000 0.265 130 K C -0.633 175.768 176.600 -0.332 0.000 1.039 130 K CA -0.565 55.447 56.287 -0.459 0.000 0.920 130 K CB 0.236 32.273 32.500 -0.771 0.000 1.160 130 K HN 0.432 nan 8.250 nan 0.000 0.451 131 I N 3.655 124.043 120.570 -0.304 0.000 2.307 131 I HA 0.152 4.321 4.170 -0.001 0.000 0.289 131 I C 0.127 176.090 176.117 -0.256 0.000 1.021 131 I CA -0.822 60.278 61.300 -0.334 0.000 1.224 131 I CB 1.386 39.186 38.000 -0.332 0.000 1.376 131 I HN 0.136 nan 8.210 nan 0.000 0.470 132 V N 6.416 126.168 119.914 -0.271 0.000 2.680 132 V HA 0.728 4.847 4.120 -0.001 0.000 0.309 132 V C -1.057 174.875 176.094 -0.270 0.000 1.052 132 V CA -0.641 61.550 62.300 -0.181 0.000 0.908 132 V CB 1.942 33.727 31.823 -0.064 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 5.295 4.340 -0.001 0.000 0.274 133 L C 1.066 177.658 176.870 -0.464 0.000 1.007 133 L CA 0.942 55.618 54.840 -0.274 0.000 0.818 133 L CB 1.898 43.899 42.059 -0.097 0.000 1.284 133 L HN 1.200 nan 8.230 nan 0.000 0.424 134 G N 0.798 109.125 108.800 -0.788 0.000 2.258 134 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.233 134 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.233 134 G C 0.153 174.750 174.900 -0.505 0.000 1.006 134 G CA -0.316 44.159 45.100 -1.041 0.000 0.620 134 G HN 0.434 nan 8.290 nan 0.000 0.511 135 Q N -0.064 119.437 119.800 -0.498 0.000 2.421 135 Q HA 0.577 4.916 4.340 -0.001 0.000 0.280 135 Q C -1.186 174.592 176.000 -0.370 0.000 1.085 135 Q CA -0.757 54.699 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 4.563 4.350 -0.001 0.000 0.282 136 E C -1.000 175.701 176.600 0.167 0.000 0.992 136 E CA -0.282 56.123 56.400 0.009 0.000 0.803 136 E CB 0.944 30.692 29.700 0.081 0.000 1.090 136 E HN 0.430 nan 8.360 nan 0.000 0.396 137 Q N 2.649 122.536 119.800 0.146 0.000 2.243 137 Q HA 0.249 4.588 4.340 -0.001 0.000 0.252 137 Q C -0.422 175.610 176.000 0.054 0.000 0.909 137 Q CA -0.388 55.526 55.803 0.185 0.000 0.922 137 Q CB 1.221 30.023 28.738 0.107 0.000 1.215 137 Q HN 0.316 nan 8.270 nan 0.000 0.427 138 D N 0.617 121.025 120.400 0.013 0.000 2.479 138 D HA 0.110 4.749 4.640 -0.001 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 41.487 40.800 -0.021 0.000 1.014 138 D HN 0.518 nan 8.370 nan 0.000 0.503 139 S N -1.150 114.528 115.700 -0.036 0.000 2.757 139 S HA 0.257 4.726 4.470 -0.001 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 -0.010 0.000 0.856 139 S CB 1.123 64.289 63.200 -0.056 0.000 1.212 139 S HN -0.055 nan 8.310 nan 0.000 0.516 140 Y N 1.845 122.096 120.300 -0.081 0.000 2.594 140 Y HA 0.484 5.033 4.550 -0.001 0.000 0.344 140 Y C 1.406 177.249 175.900 -0.094 0.000 1.185 140 Y CA 0.656 58.713 58.100 -0.071 0.000 1.565 140 Y CB -0.426 38.001 38.460 -0.055 0.000 1.415 140 Y HN 1.436 nan 8.280 nan 0.000 0.488 141 G N 2.473 111.106 108.800 -0.277 0.000 2.195 141 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.246 141 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.246 141 G C 0.423 175.107 174.900 -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 -1.438 107.056 108.800 -0.509 0.000 3.107 142 G HA2 0.631 4.590 3.960 -0.001 0.000 0.233 142 G HA3 0.631 4.590 3.960 -0.001 0.000 0.233 142 G C 0.056 174.415 174.900 -0.901 0.000 1.168 142 G CA 0.306 44.774 45.100 -1.054 0.000 0.801 142 G HN 0.929 nan 8.290 nan 0.000 0.605 143 K N -0.115 119.868 120.400 -0.695 0.000 3.419 143 K HA -0.152 4.168 4.320 -0.001 0.000 0.272 143 K C -0.726 175.796 176.600 -0.130 0.000 0.973 143 K CA 0.054 56.150 56.287 -0.320 0.000 0.749 143 K CB -1.243 31.157 32.500 -0.167 0.000 1.403 143 K HN 0.197 nan 8.250 nan 0.000 0.456 144 F N 0.496 120.403 119.950 -0.072 0.000 2.378 144 F HA 0.358 4.884 4.527 -0.002 0.000 0.319 144 F C 1.001 176.782 175.800 -0.031 0.000 1.155 144 F CA -0.994 56.967 58.000 -0.066 0.000 1.157 144 F CB 0.523 39.469 39.000 -0.090 0.000 1.252 144 F HN 0.060 nan 8.300 nan 0.000 0.550 145 D N 0.019 120.542 120.400 0.206 0.000 2.863 145 D HA 0.206 4.845 4.640 -0.001 0.000 0.245 145 D C 0.801 177.154 176.300 0.088 0.000 1.211 145 D CA -0.627 53.443 54.000 0.117 0.000 0.888 145 D CB 1.350 42.206 40.800 0.094 0.000 1.483 145 D HN 0.584 nan 8.370 nan 0.000 0.533 146 R N 2.021 122.565 120.500 0.073 0.000 2.120 146 R HA -0.117 4.222 4.340 -0.001 0.000 0.234 146 R C 1.127 177.455 176.300 0.047 0.000 1.123 146 R CA 1.858 57.989 56.100 0.052 0.000 0.975 146 R CB -0.369 29.960 30.300 0.049 0.000 0.866 146 R HN 0.312 nan 8.270 nan 0.000 0.446 147 S N -0.019 115.717 115.700 0.059 0.000 2.481 147 S HA -0.059 4.410 4.470 -0.001 0.000 0.231 147 S C 1.489 176.145 174.600 0.094 0.000 0.996 147 S CA 0.507 58.747 58.200 0.066 0.000 0.942 147 S CB 0.144 63.383 63.200 0.065 0.000 0.768 147 S HN 0.548 nan 8.310 nan 0.000 0.520 148 Q N 1.679 121.544 119.800 0.110 0.000 2.247 148 Q HA 0.228 4.567 4.340 -0.001 0.000 0.211 148 Q C 0.193 176.263 176.000 0.117 0.000 0.861 148 Q CA -0.037 55.860 55.803 0.156 0.000 0.949 148 Q CB 0.747 29.613 28.738 0.215 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 4.690 4.470 -0.001 0.000 0.276 149 S C -0.430 174.171 174.600 0.003 0.000 1.339 149 S CA -0.669 57.526 58.200 -0.010 0.000 1.039 149 S CB 0.555 63.728 63.200 -0.046 0.000 0.902 149 S HN 0.224 nan 8.310 nan 0.000 0.516 150 F N 3.638 123.434 119.950 -0.257 0.000 2.405 150 F HA 0.576 5.102 4.527 -0.002 0.000 0.355 150 F C -0.341 175.276 175.800 -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 -0.416 0.000 1.126 150 F HN 0.595 nan 8.300 nan 0.000 0.481 151 V N 7.538 126.941 119.914 -0.852 0.000 2.407 151 V HA 0.979 5.098 4.120 -0.001 0.000 0.291 151 V C -0.382 175.074 176.094 -1.062 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 4.171 3.960 -0.001 0.000 0.250 152 G HA3 0.212 4.171 3.960 -0.001 0.000 0.250 152 G C -1.310 173.524 174.900 -0.111 0.000 1.304 152 G CA -0.436 44.256 45.100 -0.680 0.000 0.948 152 G HN 0.759 nan 8.290 nan 0.000 0.474 153 E N -0.503 119.830 120.200 0.221 0.000 2.199 153 E HA 0.642 4.991 4.350 -0.001 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 1.923 122.999 120.570 0.843 0.000 2.465 154 I HA 0.602 4.771 4.170 -0.001 0.000 0.291 154 I C -0.215 176.142 176.117 0.399 0.000 1.014 154 I CA -0.104 61.588 61.300 0.653 0.000 1.093 154 I CB 1.584 39.926 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 4.324 3.960 -0.001 0.000 0.289 155 G HA3 0.365 4.324 3.960 -0.001 0.000 0.289 155 G C -1.031 173.344 174.900 -0.875 0.000 1.416 155 G CA -0.510 44.276 45.100 -0.524 0.000 0.829 155 G HN 0.487 nan 8.290 nan 0.000 0.480 156 D N -1.239 118.161 120.400 -1.667 0.000 2.708 156 D HA -0.160 4.479 4.640 -0.001 0.000 0.236 156 D C 0.267 176.181 176.300 -0.643 0.000 1.146 156 D CA 0.794 54.154 54.000 -1.066 0.000 0.662 156 D CB -0.695 39.988 40.800 -0.195 0.000 1.059 156 D HN 0.355 nan 8.370 nan 0.000 0.428 157 L N 0.847 121.502 121.223 -0.946 0.000 2.369 157 L HA 0.202 4.541 4.340 -0.001 0.000 0.279 157 L C -0.464 176.196 176.870 -0.350 0.000 1.108 157 L CA -0.003 54.697 54.840 -0.233 0.000 0.852 157 L CB 0.148 42.244 42.059 0.061 0.000 1.169 157 L HN -0.043 nan 8.230 nan 0.000 0.452 158 Y N 4.951 125.282 120.300 0.052 0.000 2.442 158 Y HA 0.575 5.124 4.550 -0.001 0.000 0.344 158 Y C -0.139 175.602 175.900 -0.265 0.000 0.976 158 Y CA -0.731 57.231 58.100 -0.231 0.000 1.040 158 Y CB 2.005 40.139 38.460 -0.544 0.000 1.228 158 Y HN 0.436 nan 8.280 nan 0.000 0.451 159 M N 3.820 123.301 119.600 -0.198 0.000 2.267 159 M HA 0.426 4.905 4.480 -0.001 0.000 0.289 159 M C -2.072 174.219 176.300 -0.014 0.000 1.043 159 M CA -0.324 55.006 55.300 0.050 0.000 0.928 159 M CB 1.889 34.579 32.600 0.150 0.000 1.613 159 M HN 0.725 nan 8.290 nan 0.000 0.450 160 W N 2.539 123.975 121.300 0.227 0.000 2.719 160 W HA 0.295 4.954 4.660 -0.001 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 -0.354 120.307 120.400 0.435 0.000 2.358 161 D HA 0.002 4.642 4.640 -0.001 0.000 0.224 161 D C 0.238 176.684 176.300 0.243 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 -1.368 114.462 115.700 0.216 0.000 2.661 162 S HA 0.581 5.050 4.470 -0.001 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 2.334 122.188 119.914 -0.100 0.000 2.389 163 V HA 0.316 4.435 4.120 -0.001 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 0.251 31.973 31.823 -0.168 0.000 1.011 163 V HN 0.719 nan 8.190 nan 0.000 0.475 164 L N 9.737 130.784 121.223 -0.293 0.000 2.367 164 L HA 0.382 4.722 4.340 -0.001 0.000 0.275 164 L C -1.560 175.112 176.870 -0.329 0.000 1.129 164 L CA -1.068 53.532 54.840 -0.401 0.000 0.839 164 L CB 0.586 42.268 42.059 -0.629 0.000 1.133 164 L HN 0.463 nan 8.230 nan 0.000 0.453 165 P HA 0.163 nan 4.420 nan 0.000 0.274 165 P C -2.221 174.882 177.300 -0.328 0.000 1.237 165 P CA -1.337 61.627 63.100 -0.227 0.000 0.793 165 P CB 0.159 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 1.366 178.413 177.300 -0.420 0.000 1.154 166 P CA 1.918 64.742 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 -0.206 4.144 4.350 -0.001 0.000 0.193 167 E C 1.703 178.174 176.600 -0.216 0.000 0.988 167 E CA 1.114 57.404 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 0.035 4.775 4.740 -0.001 0.000 0.179 168 N C 1.810 177.105 175.510 -0.358 0.000 1.016 168 N CA 0.689 53.552 53.050 -0.311 0.000 0.876 168 N CB -0.023 38.238 38.487 -0.376 0.000 0.979 168 N HN 0.244 nan 8.380 nan 0.000 0.432 169 I N 0.544 120.836 120.570 -0.463 0.000 2.315 169 I HA -0.161 4.008 4.170 -0.001 0.000 0.248 169 I C 1.762 177.728 176.117 -0.250 0.000 1.117 169 I CA 0.769 61.783 61.300 -0.476 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 -0.606 120.474 121.223 -0.238 0.000 2.217 170 L HA -0.112 4.227 4.340 -0.001 0.000 0.211 170 L C 2.507 179.353 176.870 -0.040 0.000 1.107 170 L CA 0.755 55.569 54.840 -0.045 0.000 0.783 170 L CB -0.514 41.527 42.059 -0.030 0.000 0.919 170 L HN 0.132 nan 8.230 nan 0.000 0.442 171 S N 0.009 115.644 115.700 -0.108 0.000 2.406 171 S HA -0.073 4.396 4.470 -0.001 0.000 0.228 171 S C 2.204 176.737 174.600 -0.112 0.000 1.020 171 S CA 1.083 59.218 58.200 -0.108 0.000 0.965 171 S CB -0.081 63.051 63.200 -0.114 0.000 0.798 171 S HN 0.487 nan 8.310 nan 0.000 0.488 172 A N 0.379 123.142 122.820 -0.095 0.000 1.897 172 A HA -0.053 4.266 4.320 -0.001 0.000 0.215 172 A C 1.942 179.371 177.584 -0.258 0.000 1.181 172 A CA 1.231 53.233 52.037 -0.058 0.000 0.620 172 A CB -0.848 18.230 19.000 0.129 0.000 0.821 172 A HN 0.556 nan 8.150 nan 0.000 0.443 173 Y N 0.765 120.805 120.300 -0.433 0.000 2.181 173 Y HA -0.182 4.367 4.550 -0.001 0.000 0.288 173 Y C 2.219 177.925 175.900 -0.322 0.000 1.146 173 Y CA 2.144 59.899 58.100 -0.576 0.000 1.164 173 Y CB -0.557 37.778 38.460 -0.209 0.000 0.982 173 Y HN 0.436 nan 8.280 nan 0.000 0.515 174 Q N -0.524 119.058 119.800 -0.363 0.000 2.436 174 Q HA 0.123 4.462 4.340 -0.001 0.000 0.209 174 Q C 1.370 177.217 176.000 -0.256 0.000 0.965 174 Q CA 0.793 56.387 55.803 -0.349 0.000 0.910 174 Q CB -0.021 28.594 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 3.722 3.960 -0.001 0.000 0.223 175 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.223 175 G C 0.304 175.144 174.900 -0.100 0.000 0.990 175 G CA 0.373 45.384 45.100 -0.148 0.000 0.671 175 G HN 0.366 nan 8.290 nan 0.000 0.521 176 T N -0.699 113.789 114.554 -0.111 0.000 3.466 176 T HA 0.633 4.983 4.350 -0.001 0.000 0.297 176 T C -2.021 172.617 174.700 -0.105 0.000 1.640 176 T CA -1.051 60.995 62.100 -0.089 0.000 1.631 176 T CB 2.465 71.290 68.868 -0.071 0.000 0.928 176 T HN 0.274 nan 8.240 nan 0.000 0.688 177 P HA 0.308 nan 4.420 nan 0.000 0.276 177 P C 0.061 177.333 177.300 -0.047 0.000 1.244 177 P CA -0.743 62.280 63.100 -0.128 0.000 0.801 177 P CB 1.012 32.520 31.700 -0.321 0.000 1.006 178 L N 2.591 123.868 121.223 0.090 0.000 2.452 178 L HA 0.212 4.552 4.340 -0.001 0.000 0.267 178 L C -1.662 175.387 176.870 0.299 0.000 1.188 178 L CA -1.494 53.435 54.840 0.148 0.000 0.821 178 L CB -0.662 41.453 42.059 0.093 0.000 1.102 178 L HN 0.325 nan 8.230 nan 0.000 0.470 179 P HA 0.020 nan 4.420 nan 0.000 0.260 179 P C -0.878 176.558 177.300 0.227 0.000 1.185 179 P CA -0.082 63.128 63.100 0.184 0.000 0.763 179 P CB 0.354 32.137 31.700 0.138 0.000 0.776 180 A N 3.998 126.788 122.820 -0.050 0.000 2.292 180 A HA 0.328 4.647 4.320 -0.001 0.000 0.319 180 A C 1.142 178.653 177.584 -0.122 0.000 1.206 180 A CA -0.640 51.118 52.037 -0.464 0.000 0.835 180 A CB 0.289 18.751 19.000 -0.898 0.000 1.164 180 A HN 0.570 nan 8.150 nan 0.000 0.505 181 N N 2.608 121.283 118.700 -0.042 0.000 2.388 181 N HA 0.012 4.751 4.740 -0.001 0.000 0.176 181 N C 0.835 176.398 175.510 0.088 0.000 1.062 181 N CA 0.901 53.992 53.050 0.069 0.000 0.895 181 N CB -0.300 38.265 38.487 0.129 0.000 1.018 181 N HN 0.580 nan 8.380 nan 0.000 0.456 182 I N -0.756 119.864 120.570 0.085 0.000 2.364 182 I HA 0.143 4.312 4.170 -0.001 0.000 0.241 182 I C 0.056 176.241 176.117 0.113 0.000 1.082 182 I CA 0.468 61.848 61.300 0.133 0.000 1.401 182 I CB 0.111 38.229 38.000 0.196 0.000 1.126 182 I HN -0.027 nan 8.210 nan 0.000 0.429 183 L N 0.368 121.633 121.223 0.070 0.000 2.408 183 L HA 0.407 4.746 4.340 -0.001 0.000 0.268 183 L C -1.456 175.415 176.870 0.002 0.000 0.986 183 L CA -0.316 54.568 54.840 0.072 0.000 0.820 183 L CB 2.032 44.173 42.059 0.137 0.000 1.303 183 L HN -0.037 nan 8.230 nan 0.000 0.411 184 D N 1.422 121.842 120.400 0.034 0.000 2.863 184 D HA 0.131 4.770 4.640 -0.001 0.000 0.245 184 D C -0.017 176.267 176.300 -0.027 0.000 1.211 184 D CA -0.470 53.560 54.000 0.049 0.000 0.888 184 D CB 1.231 42.111 40.800 0.132 0.000 1.483 184 D HN 0.539 nan 8.370 nan 0.000 0.533 185 W N 3.455 124.393 121.300 -0.603 0.000 2.595 185 W HA -0.058 4.602 4.660 0.000 0.000 0.257 185 W C 0.663 177.070 176.519 -0.187 0.000 1.267 185 W CA 0.618 57.661 57.345 -0.503 0.000 1.300 185 W CB 0.494 29.432 29.460 -0.869 0.000 1.120 185 W HN 0.595 nan 8.180 nan 0.000 0.618 186 Q N -0.420 119.432 119.800 0.087 0.000 2.424 186 Q HA 0.085 4.425 4.340 -0.001 0.000 0.204 186 Q C 0.672 176.696 176.000 0.042 0.000 0.933 186 Q CA 0.657 56.510 55.803 0.084 0.000 0.929 186 Q CB 0.460 29.314 28.738 0.194 0.000 1.037 186 Q HN 0.092 nan 8.270 nan 0.000 0.511 187 A N 0.853 123.709 122.820 0.059 0.000 3.448 187 A HA 0.315 4.634 4.320 -0.001 0.000 0.232 187 A C -1.083 176.595 177.584 0.156 0.000 1.018 187 A CA -0.477 51.642 52.037 0.137 0.000 0.996 187 A CB 0.130 19.227 19.000 0.162 0.000 1.283 187 A HN 0.174 nan 8.150 nan 0.000 0.586 188 L N 1.055 122.282 121.223 0.007 0.000 2.290 188 L HA 0.446 4.785 4.340 -0.001 0.000 0.284 188 L C -0.062 176.774 176.870 -0.057 0.000 1.078 188 L CA -0.081 54.742 54.840 -0.028 0.000 0.815 188 L CB 0.844 42.828 42.059 -0.125 0.000 1.162 188 L HN 0.469 nan 8.230 nan 0.000 0.435 189 N N 3.987 122.554 118.700 -0.222 0.000 2.501 189 N HA 0.292 5.031 4.740 -0.001 0.000 0.245 189 N C -1.335 174.149 175.510 -0.043 0.000 0.974 189 N CA -0.302 52.550 53.050 -0.330 0.000 0.941 189 N CB 0.361 38.469 38.487 -0.632 0.000 1.122 189 N HN 0.439 nan 8.380 nan 0.000 0.507 190 Y N 0.178 120.411 120.300 -0.112 0.000 2.662 190 Y HA 0.754 5.303 4.550 -0.001 0.000 0.335 190 Y C -0.669 175.183 175.900 -0.080 0.000 1.066 190 Y CA -1.289 56.774 58.100 -0.061 0.000 1.116 190 Y CB 1.199 39.685 38.460 0.044 0.000 1.308 190 Y HN 0.312 nan 8.280 nan 0.000 0.502 191 E N 1.509 121.689 120.200 -0.033 0.000 2.274 191 E HA 0.467 4.817 4.350 -0.001 0.000 0.269 191 E C -1.846 174.719 176.600 -0.058 0.000 0.891 191 E CA -0.534 55.798 56.400 -0.112 0.000 0.784 191 E CB 1.682 31.320 29.700 -0.104 0.000 1.225 191 E HN 0.753 nan 8.360 nan 0.000 0.412 192 I N 4.179 124.719 120.570 -0.050 0.000 2.353 192 I HA 0.312 4.481 4.170 -0.001 0.000 0.293 192 I C 1.208 177.241 176.117 -0.140 0.000 0.992 192 I CA -0.470 60.775 61.300 -0.092 0.000 1.268 192 I CB 1.085 39.084 38.000 -0.002 0.000 1.387 192 I HN 0.449 nan 8.210 nan 0.000 0.478 193 R N 3.768 124.125 120.500 -0.238 0.000 2.373 193 R HA 0.316 4.655 4.340 -0.001 0.000 0.221 193 R C 0.582 176.839 176.300 -0.072 0.000 0.893 193 R CA 0.051 56.022 56.100 -0.215 0.000 1.049 193 R CB 1.229 31.259 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 3.993 3.960 -0.001 0.000 0.171 194 G HA3 0.034 3.993 3.960 -0.001 0.000 0.171 194 G C -1.538 173.441 174.900 0.131 0.000 1.110 194 G CA -0.291 44.854 45.100 0.075 0.000 0.855 194 G HN 0.079 nan 8.290 nan 0.000 0.658 195 Y N 1.469 121.773 120.300 0.007 0.000 2.691 195 Y HA 0.603 5.152 4.550 -0.002 0.000 0.338 195 Y C -0.379 175.501 175.900 -0.033 0.000 1.148 195 Y CA -1.681 56.415 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 7.734 127.573 119.914 -0.126 0.000 2.567 196 V HA 0.537 4.656 4.120 -0.001 0.000 0.298 196 V C -1.592 174.378 176.094 -0.206 0.000 1.047 196 V CA -0.705 61.386 62.300 -0.350 0.000 0.880 196 V CB 1.239 32.679 31.823 -0.639 0.000 1.009 196 V HN 0.436 nan 8.190 nan 0.000 0.429 197 I N 7.081 127.510 120.570 -0.236 0.000 2.460 197 I HA 0.505 4.675 4.170 -0.001 0.000 0.298 197 I C 0.082 176.177 176.117 -0.037 0.000 0.989 197 I CA -0.699 60.545 61.300 -0.093 0.000 1.173 197 I CB 1.840 39.779 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 4.469 4.170 -0.001 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 0.607 38.564 38.000 -0.071 0.000 1.387 198 I HN 0.339 nan 8.210 nan 0.000 0.475 199 K N 6.481 126.868 120.400 -0.020 0.000 2.482 199 K HA 0.576 4.895 4.320 -0.001 0.000 0.257 199 K C -2.699 173.898 176.600 -0.005 0.000 0.969 199 K CA -2.104 54.184 56.287 0.002 0.000 0.842 199 K CB 2.180 34.701 32.500 0.035 0.000 1.359 199 K HN 0.065 nan 8.250 nan 0.000 0.441 200 P HA 0.098 nan 4.420 nan 0.000 0.271 200 P C -0.546 176.726 177.300 -0.047 0.000 1.218 200 P CA -0.594 62.490 63.100 -0.027 0.000 0.780 200 P CB 0.409 32.098 31.700 -0.019 0.000 0.901 201 L N 5.223 126.370 121.223 -0.127 0.000 2.433 201 L HA 0.073 4.413 4.340 -0.001 0.000 0.284 201 L C 0.734 177.432 176.870 -0.287 0.000 1.120 201 L CA 0.407 55.047 54.840 -0.333 0.000 0.879 201 L CB -0.358 41.453 42.059 -0.413 0.000 1.232 201 L HN 0.239 nan 8.230 nan 0.000 0.454 202 V N 3.234 123.020 119.914 -0.212 0.000 3.660 202 V HA 0.107 4.227 4.120 -0.001 0.000 0.276 202 V C 1.022 177.155 176.094 0.065 0.000 1.317 202 V CA 0.321 62.608 62.300 -0.022 0.000 1.097 202 V CB -0.482 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 -0.670 120.648 121.300 0.030 0.000 3.239 203 W HA 0.625 5.285 4.660 -0.001 0.000 0.368 203 W C 0.121 176.598 176.519 -0.069 0.000 1.154 203 W CA -0.369 56.953 57.345 -0.037 0.000 1.860 203 W CB -0.435 28.964 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 4.119 4.120 -0.001 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