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 1z85_1_A DATA FIRST_RESID 2 DATA SEQUENCE PHLFYGTAQN GEVIFDEREA HHXRVVRLKE GDVIEATDGN GFSYTCILKS DATA SEQUENCE LKKKTAAAKI VKVEEKEKEP TEKLSVVVPI GRWERTRFLI EKCVELGVDE DATA SEQUENCE IFFHKFERSQ HEISLDKAKI VVREAAKQCK RYLFPKVSFL EKLEFSGNVI DATA SEQUENCE TLDLXXXQNL LDANLEGSIT VVVGPEGGFS EKERELLRSS TTIVXXXXXX DATA SEQUENCE LRFETAAILT VGYIALKKQK I VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.094 177.300 -0.343 0.000 1.155 2 P CA 0.000 62.965 63.100 -0.226 0.000 0.800 2 P CB 0.000 31.635 31.700 -0.109 0.000 0.726 3 H N 0.714 119.719 119.070 -0.108 0.000 2.508 3 H HA 0.705 5.260 4.556 -0.001 0.000 0.358 3 H C -0.176 174.915 175.328 -0.396 0.000 1.212 3 H CA -0.670 55.186 56.048 -0.320 0.000 1.356 3 H CB 1.389 30.820 29.762 -0.552 0.000 1.525 3 H HN 0.323 nan 8.280 nan 0.000 0.578 4 L N 1.711 122.691 121.223 -0.406 0.000 2.410 4 L HA 0.453 4.792 4.340 -0.001 0.000 0.270 4 L C -1.845 174.787 176.870 -0.397 0.000 0.983 4 L CA -0.371 54.317 54.840 -0.254 0.000 0.822 4 L CB 0.601 42.598 42.059 -0.104 0.000 1.285 4 L HN 0.439 nan 8.230 nan 0.000 0.409 5 F N 3.709 123.782 119.950 0.204 0.000 2.541 5 F HA 0.524 5.051 4.527 -0.000 0.000 0.331 5 F C -0.918 175.150 175.800 0.446 0.000 1.057 5 F CA -0.446 57.708 58.000 0.257 0.000 0.975 5 F CB 1.477 40.515 39.000 0.064 0.000 1.246 5 F HN 0.436 nan 8.300 nan 0.000 0.484 6 Y N 0.605 121.242 120.300 0.563 0.000 2.341 6 Y HA 0.757 5.307 4.550 -0.000 0.000 0.338 6 Y C -0.453 175.662 175.900 0.358 0.000 0.965 6 Y CA -1.089 57.266 58.100 0.425 0.000 1.108 6 Y CB 1.300 40.015 38.460 0.425 0.000 1.180 6 Y HN 0.653 nan 8.280 nan 0.000 0.458 7 G N 2.328 110.785 108.800 -0.572 0.000 2.788 7 G HA2 0.513 4.473 3.960 -0.001 0.000 0.293 7 G HA3 0.513 4.473 3.960 -0.001 0.000 0.293 7 G C -1.611 172.802 174.900 -0.812 0.000 1.392 7 G CA -1.067 43.504 45.100 -0.882 0.000 0.810 7 G HN 0.484 nan 8.290 nan 0.000 0.508 8 T N 0.710 114.852 114.554 -0.687 0.000 2.770 8 T HA 0.635 4.985 4.350 -0.001 0.000 0.283 8 T C 0.151 174.571 174.700 -0.467 0.000 0.988 8 T CA 0.013 61.832 62.100 -0.469 0.000 0.957 8 T CB 1.310 69.983 68.868 -0.325 0.000 0.930 8 T HN 0.929 nan 8.240 nan 0.000 0.443 9 A N 4.392 126.953 122.820 -0.432 0.000 2.289 9 A HA 0.646 4.966 4.320 -0.001 0.000 0.298 9 A C -0.019 177.430 177.584 -0.225 0.000 1.208 9 A CA -0.629 51.163 52.037 -0.409 0.000 0.845 9 A CB 0.256 18.942 19.000 -0.523 0.000 1.125 9 A HN 0.846 nan 8.150 nan 0.000 0.517 10 Q N 2.408 122.100 119.800 -0.181 0.000 2.280 10 Q HA 0.373 4.712 4.340 -0.001 0.000 0.259 10 Q C -0.845 175.103 176.000 -0.086 0.000 0.964 10 Q CA -1.142 54.590 55.803 -0.118 0.000 0.844 10 Q CB 0.896 29.564 28.738 -0.115 0.000 1.334 10 Q HN 0.568 nan 8.270 nan 0.000 0.423 11 N N 1.586 120.251 118.700 -0.059 0.000 2.716 11 N HA -0.252 4.487 4.740 -0.001 0.000 0.250 11 N C 0.695 176.186 175.510 -0.032 0.000 1.033 11 N CA 1.945 54.971 53.050 -0.040 0.000 0.727 11 N CB -1.231 37.233 38.487 -0.038 0.000 0.950 11 N HN 1.334 nan 8.380 nan 0.000 0.541 12 G N -1.008 107.776 108.800 -0.027 0.000 2.175 12 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.244 12 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.244 12 G C -0.206 174.686 174.900 -0.013 0.000 0.982 12 G CA 0.655 45.752 45.100 -0.007 0.000 0.641 12 G HN 0.862 nan 8.290 nan 0.000 0.527 13 E N -0.744 119.424 120.200 -0.053 0.000 2.369 13 E HA 0.731 5.081 4.350 -0.001 0.000 0.270 13 E C -0.960 175.532 176.600 -0.181 0.000 0.909 13 E CA -1.182 55.173 56.400 -0.074 0.000 0.775 13 E CB 2.549 32.212 29.700 -0.060 0.000 1.270 13 E HN 0.293 nan 8.360 nan 0.000 0.445 14 V N 2.718 122.494 119.914 -0.230 0.000 2.417 14 V HA 0.366 4.486 4.120 -0.001 0.000 0.291 14 V C 0.232 175.969 176.094 -0.595 0.000 1.024 14 V CA -0.726 61.272 62.300 -0.503 0.000 0.861 14 V CB 0.871 32.332 31.823 -0.603 0.000 0.985 14 V HN 0.682 nan 8.190 nan 0.000 0.436 15 I N 1.379 121.565 120.570 -0.641 0.000 2.498 15 I HA 0.791 4.960 4.170 -0.001 0.000 0.301 15 I C -1.230 174.444 176.117 -0.738 0.000 0.984 15 I CA -0.251 60.755 61.300 -0.490 0.000 1.204 15 I CB 1.662 39.521 38.000 -0.236 0.000 1.362 15 I HN 0.380 nan 8.210 nan 0.000 0.471 16 F N 2.558 122.443 119.950 -0.109 0.000 2.588 16 F HA 0.445 4.971 4.527 -0.002 0.000 0.314 16 F C -0.081 175.691 175.800 -0.046 0.000 1.069 16 F CA -0.712 57.234 58.000 -0.089 0.000 0.931 16 F CB 1.476 40.425 39.000 -0.085 0.000 1.260 16 F HN 0.640 nan 8.300 nan 0.000 0.465 17 D N -0.133 120.375 120.400 0.181 0.000 2.506 17 D HA 0.134 4.774 4.640 -0.001 0.000 0.272 17 D C 0.779 177.159 176.300 0.133 0.000 1.214 17 D CA -0.458 53.616 54.000 0.123 0.000 1.067 17 D CB 0.420 41.286 40.800 0.110 0.000 1.117 17 D HN 0.731 nan 8.370 nan 0.000 0.578 18 E N -0.723 119.537 120.200 0.101 0.000 2.110 18 E HA -0.225 4.124 4.350 -0.001 0.000 0.193 18 E C 2.058 178.738 176.600 0.132 0.000 0.988 18 E CA 0.713 57.169 56.400 0.092 0.000 0.804 18 E CB 0.070 29.803 29.700 0.055 0.000 0.745 18 E HN 0.458 nan 8.360 nan 0.000 0.458 19 R N 0.407 120.993 120.500 0.144 0.000 2.096 19 R HA -0.198 4.141 4.340 -0.001 0.000 0.240 19 R C 1.980 178.436 176.300 0.260 0.000 1.139 19 R CA 1.930 58.144 56.100 0.190 0.000 0.952 19 R CB -0.047 30.362 30.300 0.181 0.000 0.854 19 R HN 0.151 nan 8.270 nan 0.000 0.436 20 E N 0.165 120.516 120.200 0.252 0.000 2.072 20 E HA -0.112 4.237 4.350 -0.001 0.000 0.190 20 E C 1.954 178.576 176.600 0.037 0.000 0.982 20 E CA 1.126 57.668 56.400 0.237 0.000 0.803 20 E CB -0.316 29.549 29.700 0.276 0.000 0.755 20 E HN 0.489 nan 8.360 nan 0.000 0.453 21 A N 1.317 124.153 122.820 0.027 0.000 1.883 21 A HA -0.260 4.059 4.320 -0.001 0.000 0.217 21 A C 2.119 179.713 177.584 0.016 0.000 1.186 21 A CA 2.150 54.161 52.037 -0.043 0.000 0.624 21 A CB -0.928 18.079 19.000 0.011 0.000 0.822 21 A HN 0.348 nan 8.150 nan 0.000 0.444 22 H N -0.624 118.459 119.070 0.021 0.000 2.290 22 H HA -0.141 4.414 4.556 -0.001 0.000 0.298 22 H C 1.264 176.646 175.328 0.090 0.000 1.087 22 H CA 1.843 57.916 56.048 0.042 0.000 1.291 22 H CB -0.634 29.162 29.762 0.056 0.000 1.369 22 H HN 0.734 nan 8.280 nan 0.000 0.492 26 V N 2.237 122.042 119.914 -0.183 0.000 2.392 26 V HA -0.188 3.931 4.120 -0.001 0.000 0.249 26 V C 2.050 178.107 176.094 -0.062 0.000 1.059 26 V CA 2.302 64.525 62.300 -0.128 0.000 1.051 26 V CB -0.277 31.462 31.823 -0.141 0.000 0.658 26 V HN 0.349 nan 8.190 nan 0.000 0.455 27 V N -2.455 117.414 119.914 -0.076 0.000 3.633 27 V HA 0.318 4.437 4.120 -0.001 0.000 0.283 27 V C 1.020 177.078 176.094 -0.059 0.000 1.305 27 V CA -0.098 62.144 62.300 -0.097 0.000 1.153 27 V CB -0.680 30.949 31.823 -0.323 0.000 0.950 27 V HN 0.622 nan 8.190 nan 0.000 0.432 28 R N -0.904 119.557 120.500 -0.065 0.000 3.527 28 R HA -0.110 4.229 4.340 -0.001 0.000 0.288 28 R C -0.183 176.087 176.300 -0.051 0.000 1.146 28 R CA 0.580 56.652 56.100 -0.046 0.000 0.778 28 R CB -2.393 27.897 30.300 -0.017 0.000 1.289 28 R HN 0.560 nan 8.270 nan 0.000 0.454 29 L N 1.463 122.633 121.223 -0.088 0.000 2.418 29 L HA 0.290 4.629 4.340 -0.001 0.000 0.265 29 L C 0.949 177.760 176.870 -0.099 0.000 1.143 29 L CA 0.161 54.943 54.840 -0.098 0.000 0.809 29 L CB 0.734 42.688 42.059 -0.174 0.000 1.124 29 L HN 0.117 nan 8.230 nan 0.000 0.456 30 K N 1.137 121.490 120.400 -0.078 0.000 2.443 30 K HA 0.485 4.805 4.320 -0.001 0.000 0.251 30 K C -1.172 175.390 176.600 -0.064 0.000 0.972 30 K CA -1.028 55.219 56.287 -0.066 0.000 0.833 30 K CB 1.593 34.069 32.500 -0.040 0.000 1.317 30 K HN 0.322 nan 8.250 nan 0.000 0.441 31 E N 0.290 120.456 120.200 -0.056 0.000 2.558 31 E HA 0.064 4.414 4.350 -0.001 0.000 0.255 31 E C 0.700 177.283 176.600 -0.028 0.000 0.968 31 E CA 1.432 57.806 56.400 -0.043 0.000 0.939 31 E CB 0.172 29.852 29.700 -0.033 0.000 0.921 31 E HN 0.896 nan 8.360 nan 0.000 0.477 32 G N 3.288 112.076 108.800 -0.021 0.000 2.259 32 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.217 32 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.217 32 G C -0.127 174.771 174.900 -0.004 0.000 1.001 32 G CA -0.231 44.864 45.100 -0.008 0.000 0.627 32 G HN 0.562 nan 8.290 nan 0.000 0.501 33 D N 0.801 121.193 120.400 -0.013 0.000 2.399 33 D HA 0.427 5.067 4.640 -0.001 0.000 0.241 33 D C 0.775 177.082 176.300 0.012 0.000 1.133 33 D CA -0.016 53.983 54.000 -0.002 0.000 0.890 33 D CB 1.725 42.518 40.800 -0.011 0.000 1.201 33 D HN 0.179 nan 8.370 nan 0.000 0.432 34 V N 3.105 123.039 119.914 0.035 0.000 2.488 34 V HA 0.241 4.361 4.120 -0.001 0.000 0.277 34 V C 0.616 176.760 176.094 0.083 0.000 1.046 34 V CA -0.254 62.081 62.300 0.058 0.000 0.986 34 V CB 0.181 32.041 31.823 0.061 0.000 0.989 34 V HN 0.333 nan 8.190 nan 0.000 0.475 35 I N 1.409 122.044 120.570 0.108 0.000 2.957 35 I HA 0.756 4.925 4.170 -0.001 0.000 0.310 35 I C -0.461 175.794 176.117 0.231 0.000 1.063 35 I CA -0.869 60.538 61.300 0.178 0.000 1.033 35 I CB 2.273 40.337 38.000 0.106 0.000 1.230 35 I HN 0.561 nan 8.210 nan 0.000 0.447 36 E N 2.714 123.091 120.200 0.295 0.000 2.158 36 E HA 0.733 5.082 4.350 -0.001 0.000 0.271 36 E C -1.304 175.543 176.600 0.412 0.000 0.911 36 E CA -0.844 55.744 56.400 0.314 0.000 0.767 36 E CB 1.855 31.706 29.700 0.252 0.000 1.120 36 E HN 0.884 nan 8.360 nan 0.000 0.405 37 A N 3.125 126.221 122.820 0.461 0.000 2.384 37 A HA 0.665 4.985 4.320 -0.001 0.000 0.312 37 A C -0.592 177.306 177.584 0.523 0.000 1.113 37 A CA -0.599 51.742 52.037 0.505 0.000 0.779 37 A CB 2.109 21.422 19.000 0.523 0.000 1.307 37 A HN 0.529 nan 8.150 nan 0.000 0.436 38 T N -0.991 113.847 114.554 0.473 0.000 2.908 38 T HA 0.469 4.819 4.350 -0.001 0.000 0.290 38 T C 0.075 174.970 174.700 0.326 0.000 1.034 38 T CA 0.072 62.478 62.100 0.510 0.000 1.010 38 T CB 1.223 70.344 68.868 0.421 0.000 1.068 38 T HN 0.680 nan 8.240 nan 0.000 0.481 39 D N 1.197 121.782 120.400 0.309 0.000 2.348 39 D HA 0.196 4.836 4.640 -0.001 0.000 0.211 39 D C 1.510 177.813 176.300 0.005 0.000 0.998 39 D CA 0.864 54.920 54.000 0.093 0.000 0.873 39 D CB -0.432 40.451 40.800 0.139 0.000 0.925 39 D HN 1.044 nan 8.370 nan 0.000 0.524 40 G N 0.449 109.074 108.800 -0.293 0.000 2.143 40 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.249 40 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.249 40 G C 0.429 175.100 174.900 -0.381 0.000 0.981 40 G CA 0.293 44.727 45.100 -1.111 0.000 0.665 40 G HN 0.505 nan 8.290 nan 0.000 0.528 41 N N -0.247 118.438 118.700 -0.025 0.000 2.235 41 N HA 0.450 5.190 4.740 -0.001 0.000 0.231 41 N C 1.469 177.104 175.510 0.207 0.000 1.177 41 N CA 0.563 53.684 53.050 0.119 0.000 0.874 41 N CB 0.764 39.356 38.487 0.176 0.000 1.097 41 N HN 1.128 nan 8.380 nan 0.000 0.518 42 G N 0.164 109.047 108.800 0.138 0.000 2.184 42 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.206 42 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.206 42 G C -0.285 174.448 174.900 -0.278 0.000 0.995 42 G CA -0.511 44.553 45.100 -0.061 0.000 0.651 42 G HN 0.176 nan 8.290 nan 0.000 0.511 43 F N 1.335 121.326 119.950 0.069 0.000 2.492 43 F HA 0.780 5.307 4.527 -0.000 0.000 0.327 43 F C 0.596 176.431 175.800 0.058 0.000 1.079 43 F CA -0.515 57.443 58.000 -0.070 0.000 0.967 43 F CB 2.235 41.118 39.000 -0.194 0.000 1.169 43 F HN 0.086 nan 8.300 nan 0.000 0.472 44 S N 1.975 117.670 115.700 -0.009 0.000 2.475 44 S HA 0.645 5.114 4.470 -0.001 0.000 0.298 44 S C -1.624 172.956 174.600 -0.032 0.000 1.119 44 S CA -0.363 57.916 58.200 0.132 0.000 1.085 44 S CB 0.365 63.499 63.200 -0.110 0.000 1.028 44 S HN 0.427 nan 8.310 nan 0.000 0.489 45 Y N 1.987 122.408 120.300 0.201 0.000 2.326 45 Y HA 0.337 4.886 4.550 -0.001 0.000 0.329 45 Y C 0.477 176.470 175.900 0.155 0.000 0.973 45 Y CA -0.735 57.455 58.100 0.149 0.000 1.162 45 Y CB 1.893 40.432 38.460 0.131 0.000 1.147 45 Y HN 0.533 nan 8.280 nan 0.000 0.456 46 T N 3.751 118.438 114.554 0.221 0.000 2.749 46 T HA 0.469 4.818 4.350 -0.001 0.000 0.295 46 T C -0.290 174.517 174.700 0.177 0.000 0.936 46 T CA -0.228 61.981 62.100 0.181 0.000 1.060 46 T CB -0.265 68.672 68.868 0.115 0.000 0.904 46 T HN 0.637 nan 8.240 nan 0.000 0.500 47 C N 3.297 122.704 119.300 0.179 0.000 2.848 47 C HA 0.649 5.109 4.460 -0.001 0.000 0.317 47 C C 0.066 175.119 174.990 0.105 0.000 1.260 47 C CA -1.154 57.954 59.018 0.149 0.000 1.656 47 C CB 0.985 28.836 27.740 0.185 0.000 2.174 47 C HN 0.789 nan 8.230 nan 0.000 0.479 48 I N 2.106 122.723 120.570 0.078 0.000 2.339 48 I HA 0.251 4.421 4.170 -0.001 0.000 0.290 48 I C -0.290 175.849 176.117 0.038 0.000 0.994 48 I CA -0.396 60.933 61.300 0.049 0.000 1.191 48 I CB 1.109 39.131 38.000 0.037 0.000 1.343 48 I HN 0.423 nan 8.210 nan 0.000 0.458 49 L N 8.573 129.801 121.223 0.008 0.000 2.477 49 L HA 0.105 4.445 4.340 -0.001 0.000 0.272 49 L C 0.900 177.761 176.870 -0.014 0.000 1.157 49 L CA 0.873 55.698 54.840 -0.024 0.000 0.889 49 L CB -0.008 41.995 42.059 -0.093 0.000 1.158 49 L HN 0.512 nan 8.230 nan 0.000 0.473 50 K N 2.044 122.444 120.400 0.000 0.000 2.306 50 K HA 0.244 4.564 4.320 -0.001 0.000 0.200 50 K C 0.155 176.750 176.600 -0.009 0.000 1.083 50 K CA 0.378 56.666 56.287 0.001 0.000 0.959 50 K CB 0.426 32.933 32.500 0.011 0.000 0.994 50 K HN 0.578 nan 8.250 nan 0.000 0.492 51 S N 0.708 116.403 115.700 -0.008 0.000 2.571 51 S HA 0.537 5.006 4.470 -0.001 0.000 0.284 51 S C -1.790 172.792 174.600 -0.031 0.000 1.128 51 S CA -0.731 57.461 58.200 -0.014 0.000 0.970 51 S CB 0.828 64.028 63.200 0.000 0.000 1.039 51 S HN 0.069 nan 8.310 nan 0.000 0.485 52 L N 5.570 126.766 121.223 -0.045 0.000 2.442 52 L HA 0.619 4.959 4.340 -0.001 0.000 0.261 52 L C -0.751 176.095 176.870 -0.041 0.000 1.000 52 L CA -0.002 54.797 54.840 -0.068 0.000 0.882 52 L CB 0.767 42.762 42.059 -0.107 0.000 1.207 52 L HN 0.682 nan 8.230 nan 0.000 0.443 53 K N 2.234 122.620 120.400 -0.023 0.000 2.303 53 K HA 0.423 4.742 4.320 -0.001 0.000 0.233 53 K C 0.413 177.014 176.600 0.001 0.000 1.046 53 K CA -0.962 55.320 56.287 -0.008 0.000 0.895 53 K CB 1.611 34.111 32.500 -0.000 0.000 1.220 53 K HN 0.243 nan 8.250 nan 0.000 0.470 54 K N 1.671 122.077 120.400 0.009 0.000 2.002 54 K HA -0.135 4.185 4.320 -0.001 0.000 0.209 54 K C 1.120 177.737 176.600 0.029 0.000 1.048 54 K CA 1.883 58.182 56.287 0.021 0.000 0.930 54 K CB 0.089 32.599 32.500 0.017 0.000 0.714 54 K HN 0.381 nan 8.250 nan 0.000 0.438 55 K N 0.134 120.548 120.400 0.024 0.000 2.379 55 K HA 0.017 4.336 4.320 -0.001 0.000 0.194 55 K C 0.418 177.041 176.600 0.039 0.000 1.031 55 K CA 0.490 56.794 56.287 0.029 0.000 1.037 55 K CB 0.719 33.230 32.500 0.020 0.000 0.824 55 K HN 0.350 nan 8.250 nan 0.000 0.516 56 T N -2.517 112.059 114.554 0.036 0.000 2.821 56 T HA 0.735 5.084 4.350 -0.001 0.000 0.306 56 T C -1.363 173.366 174.700 0.048 0.000 1.313 56 T CA -1.042 61.088 62.100 0.050 0.000 1.012 56 T CB 2.204 71.093 68.868 0.035 0.000 1.298 56 T HN -0.006 nan 8.240 nan 0.000 0.502 57 A N 0.410 123.293 122.820 0.106 0.000 2.566 57 A HA 1.055 5.374 4.320 -0.001 0.000 0.292 57 A C -0.892 176.838 177.584 0.243 0.000 1.112 57 A CA -0.674 51.428 52.037 0.109 0.000 0.707 57 A CB 1.446 20.426 19.000 -0.033 0.000 1.302 57 A HN 2.074 nan 8.150 nan 0.000 0.409 58 A N -0.362 122.568 122.820 0.183 0.000 2.488 58 A HA 0.903 5.222 4.320 -0.001 0.000 0.298 58 A C -0.536 177.137 177.584 0.149 0.000 1.044 58 A CA 0.164 52.297 52.037 0.160 0.000 0.693 58 A CB 1.241 20.269 19.000 0.047 0.000 1.272 58 A HN 2.534 nan 8.150 nan 0.000 0.402 59 A N 1.572 124.501 122.820 0.182 0.000 2.435 59 A HA 0.763 5.082 4.320 -0.001 0.000 0.304 59 A C -0.471 177.158 177.584 0.075 0.000 1.064 59 A CA -0.647 51.474 52.037 0.140 0.000 0.727 59 A CB 1.240 20.384 19.000 0.240 0.000 1.284 59 A HN 0.856 nan 8.150 nan 0.000 0.415 60 K N 2.624 123.059 120.400 0.059 0.000 2.258 60 K HA 0.477 4.797 4.320 -0.001 0.000 0.284 60 K C -0.762 175.879 176.600 0.069 0.000 1.051 60 K CA -0.311 56.003 56.287 0.045 0.000 0.923 60 K CB 0.279 32.799 32.500 0.034 0.000 1.046 60 K HN 0.641 nan 8.250 nan 0.000 0.474 61 I N 4.876 125.489 120.570 0.072 0.000 2.556 61 I HA -0.067 4.102 4.170 -0.001 0.000 0.284 61 I C 0.875 177.046 176.117 0.090 0.000 1.114 61 I CA -0.209 61.161 61.300 0.117 0.000 1.418 61 I CB 1.241 39.334 38.000 0.155 0.000 1.394 61 I HN 0.535 nan 8.210 nan 0.000 0.552 62 V N 5.203 125.175 119.914 0.097 0.000 3.359 62 V HA 0.189 4.309 4.120 -0.001 0.000 0.245 62 V C 0.397 176.526 176.094 0.057 0.000 1.247 62 V CA 0.556 62.897 62.300 0.067 0.000 1.145 62 V CB 0.306 32.167 31.823 0.064 0.000 0.906 62 V HN 0.690 nan 8.190 nan 0.000 0.464 63 K N -0.131 120.311 120.400 0.069 0.000 2.546 63 K HA 0.638 4.957 4.320 -0.001 0.000 0.264 63 K C -2.122 174.482 176.600 0.007 0.000 0.937 63 K CA -0.334 55.974 56.287 0.034 0.000 0.833 63 K CB 2.952 35.470 32.500 0.030 0.000 1.378 63 K HN -0.082 nan 8.250 nan 0.000 0.432 64 V N 2.317 122.200 119.914 -0.052 0.000 2.638 64 V HA 0.430 4.549 4.120 -0.001 0.000 0.306 64 V C -1.002 175.036 176.094 -0.094 0.000 1.052 64 V CA -0.729 61.471 62.300 -0.167 0.000 0.885 64 V CB 1.738 33.407 31.823 -0.257 0.000 0.999 64 V HN 0.815 nan 8.190 nan 0.000 0.424 65 E N 2.701 122.835 120.200 -0.109 0.000 2.246 65 E HA 0.376 4.725 4.350 -0.001 0.000 0.266 65 E C -0.853 175.643 176.600 -0.174 0.000 0.880 65 E CA -0.588 55.747 56.400 -0.107 0.000 0.762 65 E CB 1.880 31.497 29.700 -0.139 0.000 1.180 65 E HN 0.800 nan 8.360 nan 0.000 0.416 66 E N 3.976 124.043 120.200 -0.221 0.000 2.257 66 E HA 0.047 4.396 4.350 -0.001 0.000 0.278 66 E C 0.235 176.549 176.600 -0.477 0.000 1.049 66 E CA -0.113 55.925 56.400 -0.603 0.000 0.876 66 E CB 0.631 30.019 29.700 -0.520 0.000 1.035 66 E HN 0.363 nan 8.360 nan 0.000 0.419 67 K N 3.069 123.135 120.400 -0.557 0.000 2.262 67 K HA 0.188 4.508 4.320 -0.001 0.000 0.200 67 K C -0.148 176.287 176.600 -0.276 0.000 1.058 67 K CA 0.751 56.767 56.287 -0.452 0.000 0.974 67 K CB 0.580 32.614 32.500 -0.776 0.000 0.910 67 K HN 0.532 nan 8.250 nan 0.000 0.484 68 E N 0.592 120.635 120.200 -0.260 0.000 2.308 68 E HA 0.291 4.641 4.350 -0.001 0.000 0.275 68 E C -1.137 175.366 176.600 -0.162 0.000 0.890 68 E CA -0.407 55.913 56.400 -0.133 0.000 0.754 68 E CB 2.526 32.218 29.700 -0.013 0.000 1.207 68 E HN -0.099 nan 8.360 nan 0.000 0.426 69 K N 1.230 121.567 120.400 -0.106 0.000 2.258 69 K HA 0.377 4.696 4.320 -0.001 0.000 0.236 69 K C -0.506 176.077 176.600 -0.029 0.000 1.008 69 K CA -1.074 55.167 56.287 -0.076 0.000 0.869 69 K CB 1.226 33.687 32.500 -0.066 0.000 1.171 69 K HN 0.273 nan 8.250 nan 0.000 0.447 70 E N 2.726 122.922 120.200 -0.007 0.000 2.360 70 E HA 0.087 4.436 4.350 -0.001 0.000 0.269 70 E C -2.179 174.422 176.600 0.001 0.000 1.022 70 E CA -1.392 55.012 56.400 0.007 0.000 0.887 70 E CB 0.404 30.115 29.700 0.019 0.000 0.990 70 E HN 0.211 nan 8.360 nan 0.000 0.426 71 P HA 0.142 nan 4.420 nan 0.000 0.279 71 P C 0.012 177.313 177.300 0.003 0.000 1.252 71 P CA -0.367 62.732 63.100 -0.002 0.000 0.811 71 P CB 1.198 32.896 31.700 -0.003 0.000 1.035 72 T N -0.872 113.682 114.554 -0.000 0.000 2.737 72 T HA -0.128 4.222 4.350 -0.001 0.000 0.265 72 T C 0.727 175.430 174.700 0.006 0.000 1.038 72 T CA 1.260 63.362 62.100 0.003 0.000 1.144 72 T CB -0.221 68.646 68.868 -0.001 0.000 0.866 72 T HN 0.634 nan 8.240 nan 0.000 0.434 73 E N 1.383 121.584 120.200 0.002 0.000 2.158 73 E HA 0.289 4.638 4.350 -0.001 0.000 0.271 73 E C -0.922 175.680 176.600 0.004 0.000 0.911 73 E CA -0.912 55.489 56.400 0.002 0.000 0.767 73 E CB 0.803 30.500 29.700 -0.005 0.000 1.120 73 E HN -0.090 nan 8.360 nan 0.000 0.405 74 K N 3.451 123.859 120.400 0.014 0.000 2.110 74 K HA 0.366 4.686 4.320 -0.001 0.000 0.263 74 K C -0.654 175.957 176.600 0.019 0.000 0.975 74 K CA -1.014 55.286 56.287 0.021 0.000 0.895 74 K CB 1.459 33.985 32.500 0.043 0.000 1.060 74 K HN 0.483 nan 8.250 nan 0.000 0.448 75 L N 1.135 122.367 121.223 0.015 0.000 2.316 75 L HA 0.341 4.680 4.340 -0.001 0.000 0.280 75 L C -0.907 175.983 176.870 0.033 0.000 1.006 75 L CA 0.059 54.906 54.840 0.012 0.000 0.836 75 L CB 1.341 43.393 42.059 -0.011 0.000 1.221 75 L HN 0.471 nan 8.230 nan 0.000 0.418 76 S N 3.586 119.329 115.700 0.072 0.000 2.537 76 S HA 0.866 5.336 4.470 -0.001 0.000 0.301 76 S C -0.843 173.832 174.600 0.125 0.000 1.092 76 S CA -0.641 57.646 58.200 0.145 0.000 1.048 76 S CB 2.070 65.461 63.200 0.319 0.000 1.053 76 S HN 0.410 nan 8.310 nan 0.000 0.501 77 V N 2.473 122.470 119.914 0.139 0.000 2.638 77 V HA 0.382 4.502 4.120 -0.001 0.000 0.306 77 V C -0.629 175.578 176.094 0.189 0.000 1.052 77 V CA -0.764 61.604 62.300 0.113 0.000 0.885 77 V CB 2.004 33.851 31.823 0.039 0.000 0.999 77 V HN 0.707 nan 8.190 nan 0.000 0.424 78 V N 5.622 125.672 119.914 0.227 0.000 2.385 78 V HA 0.322 4.442 4.120 -0.001 0.000 0.269 78 V C 0.066 176.340 176.094 0.300 0.000 1.043 78 V CA -0.362 62.118 62.300 0.302 0.000 0.906 78 V CB 1.434 33.475 31.823 0.363 0.000 0.995 78 V HN 0.605 nan 8.190 nan 0.000 0.467 79 V N 8.761 128.822 119.914 0.246 0.000 2.394 79 V HA 0.356 4.475 4.120 -0.001 0.000 0.282 79 V C -2.001 174.390 176.094 0.496 0.000 1.031 79 V CA -1.891 60.590 62.300 0.303 0.000 0.881 79 V CB 1.810 33.748 31.823 0.192 0.000 0.982 79 V HN 0.718 nan 8.190 nan 0.000 0.451 80 P HA 0.231 nan 4.420 nan 0.000 0.271 80 P C -0.431 177.118 177.300 0.415 0.000 1.216 80 P CA -0.055 63.392 63.100 0.579 0.000 0.776 80 P CB 0.695 32.642 31.700 0.412 0.000 0.881 81 I N 2.239 123.032 120.570 0.371 0.000 2.294 81 I HA 0.341 4.511 4.170 -0.001 0.000 0.295 81 I C 1.285 177.517 176.117 0.192 0.000 1.098 81 I CA 0.424 61.875 61.300 0.252 0.000 1.277 81 I CB 0.081 38.212 38.000 0.217 0.000 1.434 81 I HN 0.458 nan 8.210 nan 0.000 0.498 82 G N 5.843 114.683 108.800 0.067 0.000 3.195 82 G HA2 0.456 4.415 3.960 -0.001 0.000 0.217 82 G HA3 0.456 4.415 3.960 -0.001 0.000 0.217 82 G C -0.505 174.069 174.900 -0.543 0.000 1.166 82 G CA -0.917 44.112 45.100 -0.119 0.000 0.812 82 G HN 0.394 nan 8.290 nan 0.000 0.617 83 R N 0.644 120.790 120.500 -0.590 0.000 2.522 83 R HA -0.002 4.337 4.340 -0.001 0.000 0.284 83 R C 1.138 177.317 176.300 -0.201 0.000 1.032 83 R CA -0.297 55.499 56.100 -0.508 0.000 1.049 83 R CB 0.842 30.982 30.300 -0.266 0.000 0.956 83 R HN 0.684 nan 8.270 nan 0.000 0.422 84 W N 3.818 124.986 121.300 -0.219 0.000 2.325 84 W HA -0.275 4.385 4.660 -0.001 0.000 0.299 84 W C 0.447 176.943 176.519 -0.038 0.000 1.215 84 W CA 1.753 59.040 57.345 -0.097 0.000 1.244 84 W CB 0.243 29.672 29.460 -0.052 0.000 1.140 84 W HN 0.634 nan 8.180 nan 0.000 0.523 85 E N -0.008 120.110 120.200 -0.137 0.000 2.150 85 E HA -0.156 4.193 4.350 -0.001 0.000 0.193 85 E C 2.190 178.692 176.600 -0.162 0.000 0.985 85 E CA 1.490 57.789 56.400 -0.167 0.000 0.814 85 E CB -0.434 29.244 29.700 -0.036 0.000 0.752 85 E HN 0.277 nan 8.360 nan 0.000 0.466 86 R N -0.299 120.093 120.500 -0.179 0.000 2.062 86 R HA 0.002 4.341 4.340 -0.001 0.000 0.229 86 R C 2.298 178.620 176.300 0.035 0.000 1.128 86 R CA 1.666 57.712 56.100 -0.089 0.000 0.960 86 R CB -0.460 29.586 30.300 -0.422 0.000 0.855 86 R HN 0.126 nan 8.270 nan 0.000 0.432 87 T N 0.898 115.362 114.554 -0.150 0.000 2.684 87 T HA -0.203 4.147 4.350 -0.001 0.000 0.267 87 T C 1.781 176.312 174.700 -0.281 0.000 1.036 87 T CA 1.504 63.521 62.100 -0.138 0.000 1.148 87 T CB -0.209 68.552 68.868 -0.178 0.000 0.863 87 T HN 0.284 nan 8.240 nan 0.000 0.436 88 R N -0.091 119.998 120.500 -0.685 0.000 2.081 88 R HA -0.078 4.261 4.340 -0.001 0.000 0.235 88 R C 2.244 178.423 176.300 -0.202 0.000 1.131 88 R CA 1.303 57.018 56.100 -0.641 0.000 0.960 88 R CB -0.509 29.253 30.300 -0.896 0.000 0.856 88 R HN 0.402 nan 8.270 nan 0.000 0.436 89 F N 1.289 121.123 119.950 -0.193 0.000 2.095 89 F HA -0.191 4.335 4.527 -0.001 0.000 0.298 89 F C 1.799 177.566 175.800 -0.054 0.000 1.104 89 F CA 1.620 59.577 58.000 -0.072 0.000 1.232 89 F CB -0.224 38.793 39.000 0.029 0.000 0.987 89 F HN -0.005 nan 8.300 nan 0.000 0.475 90 L N -0.107 121.165 121.223 0.082 0.000 2.046 90 L HA -0.240 4.099 4.340 -0.001 0.000 0.208 90 L C 2.459 179.269 176.870 -0.100 0.000 1.077 90 L CA 1.377 56.210 54.840 -0.012 0.000 0.747 90 L CB -0.728 41.429 42.059 0.163 0.000 0.896 90 L HN 0.198 nan 8.230 nan 0.000 0.432 91 I N -0.168 120.369 120.570 -0.056 0.000 2.163 91 I HA -0.308 3.861 4.170 -0.001 0.000 0.243 91 I C 2.447 178.477 176.117 -0.145 0.000 1.085 91 I CA 1.545 62.814 61.300 -0.052 0.000 1.347 91 I CB -0.366 37.645 38.000 0.018 0.000 1.044 91 I HN 0.299 nan 8.210 nan 0.000 0.408 92 E N 0.579 120.655 120.200 -0.208 0.000 2.106 92 E HA -0.186 4.163 4.350 -0.001 0.000 0.192 92 E C 2.124 178.548 176.600 -0.293 0.000 0.984 92 E CA 0.767 57.024 56.400 -0.239 0.000 0.806 92 E CB 0.030 29.584 29.700 -0.244 0.000 0.750 92 E HN 0.301 nan 8.360 nan 0.000 0.458 93 K N 0.527 120.677 120.400 -0.417 0.000 2.097 93 K HA -0.072 4.248 4.320 -0.001 0.000 0.205 93 K C 2.192 178.659 176.600 -0.221 0.000 1.050 93 K CA 0.668 56.731 56.287 -0.374 0.000 0.938 93 K CB -0.826 31.371 32.500 -0.504 0.000 0.718 93 K HN 0.208 nan 8.250 nan 0.000 0.442 94 C N 0.631 119.821 119.300 -0.183 0.000 2.413 94 C HA -0.089 4.370 4.460 -0.001 0.000 0.276 94 C C 2.843 177.759 174.990 -0.122 0.000 1.236 94 C CA 0.578 59.520 59.018 -0.128 0.000 1.735 94 C CB -0.793 26.877 27.740 -0.116 0.000 2.031 94 C HN 0.181 nan 8.230 nan 0.000 0.474 95 V N 0.773 120.602 119.914 -0.141 0.000 2.287 95 V HA -0.254 3.865 4.120 -0.001 0.000 0.248 95 V C 2.483 178.508 176.094 -0.115 0.000 1.053 95 V CA 2.437 64.656 62.300 -0.134 0.000 1.027 95 V CB -0.766 30.954 31.823 -0.172 0.000 0.646 95 V HN 0.659 nan 8.190 nan 0.000 0.447 96 E N -0.111 120.011 120.200 -0.130 0.000 2.152 96 E HA -0.117 4.232 4.350 -0.001 0.000 0.192 96 E C 1.770 178.318 176.600 -0.085 0.000 0.983 96 E CA 0.789 57.125 56.400 -0.108 0.000 0.818 96 E CB -0.001 29.621 29.700 -0.130 0.000 0.758 96 E HN 0.600 nan 8.360 nan 0.000 0.467 97 L N 0.013 121.181 121.223 -0.092 0.000 2.629 97 L HA 0.287 4.627 4.340 -0.001 0.000 0.230 97 L C 1.097 177.933 176.870 -0.058 0.000 1.151 97 L CA 0.270 55.067 54.840 -0.072 0.000 0.924 97 L CB 0.351 42.363 42.059 -0.078 0.000 1.137 97 L HN 0.331 nan 8.230 nan 0.000 0.457 98 G N 0.436 109.204 108.800 -0.053 0.000 2.176 98 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.252 98 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.252 98 G C 0.274 175.152 174.900 -0.037 0.000 1.024 98 G CA 0.110 45.188 45.100 -0.037 0.000 0.755 98 G HN 0.136 nan 8.290 nan 0.000 0.507 99 V N 0.462 120.348 119.914 -0.047 0.000 2.763 99 V HA 0.141 4.261 4.120 -0.001 0.000 0.306 99 V C 1.321 177.392 176.094 -0.039 0.000 1.059 99 V CA 0.800 63.074 62.300 -0.043 0.000 1.138 99 V CB 1.175 32.964 31.823 -0.057 0.000 0.940 99 V HN 0.361 nan 8.190 nan 0.000 0.489 100 D N 2.085 122.468 120.400 -0.028 0.000 2.324 100 D HA 0.109 4.748 4.640 -0.001 0.000 0.212 100 D C 0.627 176.895 176.300 -0.053 0.000 0.984 100 D CA 0.605 54.592 54.000 -0.022 0.000 0.885 100 D CB 1.023 41.822 40.800 -0.001 0.000 0.996 100 D HN 0.732 nan 8.370 nan 0.000 0.505 101 E N 0.177 120.327 120.200 -0.083 0.000 2.321 101 E HA 0.461 4.811 4.350 -0.001 0.000 0.278 101 E C -1.555 174.870 176.600 -0.292 0.000 0.902 101 E CA -0.458 55.816 56.400 -0.209 0.000 0.758 101 E CB 2.111 31.696 29.700 -0.192 0.000 1.213 101 E HN -0.153 nan 8.360 nan 0.000 0.426 102 I N 4.047 124.319 120.570 -0.496 0.000 2.436 102 I HA 0.407 4.576 4.170 -0.001 0.000 0.289 102 I C -1.193 174.453 176.117 -0.786 0.000 1.010 102 I CA -0.698 60.301 61.300 -0.502 0.000 1.098 102 I CB 1.155 38.854 38.000 -0.501 0.000 1.266 102 I HN 0.430 nan 8.210 nan 0.000 0.434 103 F N 5.612 125.366 119.950 -0.328 0.000 2.493 103 F HA 0.500 5.027 4.527 -0.001 0.000 0.329 103 F C -0.419 175.262 175.800 -0.198 0.000 1.126 103 F CA -0.535 57.346 58.000 -0.197 0.000 0.937 103 F CB 1.320 40.321 39.000 0.001 0.000 1.146 103 F HN 0.144 nan 8.300 nan 0.000 0.442 104 F N 2.196 122.333 119.950 0.313 0.000 2.408 104 F HA 0.382 4.909 4.527 -0.001 0.000 0.344 104 F C 0.085 176.134 175.800 0.415 0.000 1.112 104 F CA -0.632 57.571 58.000 0.338 0.000 1.096 104 F CB 0.791 39.973 39.000 0.304 0.000 1.129 104 F HN 0.408 nan 8.300 nan 0.000 0.486 105 H N 2.709 122.006 119.070 0.379 0.000 2.589 105 H HA 0.298 4.854 4.556 -0.001 0.000 0.351 105 H C -0.876 174.486 175.328 0.058 0.000 1.074 105 H CA -1.052 55.052 56.048 0.093 0.000 1.203 105 H CB 1.373 30.995 29.762 -0.232 0.000 1.558 105 H HN 0.521 nan 8.280 nan 0.000 0.522 106 K N 5.865 125.945 120.400 -0.534 0.000 2.273 106 K HA 0.165 4.485 4.320 -0.001 0.000 0.287 106 K C -0.733 175.562 176.600 -0.508 0.000 1.089 106 K CA -0.333 55.769 56.287 -0.307 0.000 0.909 106 K CB 0.055 32.454 32.500 -0.168 0.000 1.123 106 K HN 0.350 nan 8.250 nan 0.000 0.473 107 F N 1.931 121.809 119.950 -0.120 0.000 2.435 107 F HA 0.030 4.556 4.527 -0.001 0.000 0.316 107 F C 1.909 177.726 175.800 0.028 0.000 1.220 107 F CA 0.072 58.096 58.000 0.039 0.000 1.241 107 F CB 0.561 39.661 39.000 0.166 0.000 1.234 107 F HN 0.636 nan 8.300 nan 0.000 0.569 108 E N -0.002 120.374 120.200 0.294 0.000 2.160 108 E HA -0.188 4.162 4.350 -0.001 0.000 0.195 108 E C 1.510 178.184 176.600 0.123 0.000 0.991 108 E CA 1.232 57.733 56.400 0.167 0.000 0.810 108 E CB 0.004 29.807 29.700 0.172 0.000 0.742 108 E HN 0.412 nan 8.360 nan 0.000 0.466 109 R N 0.052 120.634 120.500 0.136 0.000 2.356 109 R HA 0.152 4.492 4.340 -0.001 0.000 0.234 109 R C 0.245 176.594 176.300 0.082 0.000 0.929 109 R CA -0.173 55.976 56.100 0.081 0.000 1.084 109 R CB 0.687 31.019 30.300 0.053 0.000 1.105 109 R HN -0.132 nan 8.270 nan 0.000 0.515 110 S N 0.035 115.804 115.700 0.116 0.000 2.525 110 S HA 0.166 4.635 4.470 -0.001 0.000 0.290 110 S C 0.497 175.137 174.600 0.066 0.000 1.152 110 S CA -0.649 57.633 58.200 0.136 0.000 1.072 110 S CB 1.368 64.690 63.200 0.203 0.000 1.027 110 S HN 0.047 nan 8.310 nan 0.000 0.500 111 Q N 2.200 121.994 119.800 -0.010 0.000 2.219 111 Q HA 0.225 4.565 4.340 -0.001 0.000 0.209 111 Q C -0.426 175.484 176.000 -0.150 0.000 0.854 111 Q CA 0.182 55.924 55.803 -0.102 0.000 0.960 111 Q CB -0.046 28.608 28.738 -0.141 0.000 1.116 111 Q HN 0.743 nan 8.270 nan 0.000 0.500 112 H N 0.367 119.450 119.070 0.022 0.000 2.597 112 H HA 0.319 4.874 4.556 -0.001 0.000 0.370 112 H C 0.027 175.368 175.328 0.022 0.000 1.281 112 H CA 0.305 56.371 56.048 0.032 0.000 1.422 112 H CB 0.949 30.747 29.762 0.061 0.000 1.524 112 H HN -0.075 nan 8.280 nan 0.000 0.607 113 E N 0.474 120.774 120.200 0.167 0.000 2.367 113 E HA 0.474 4.823 4.350 -0.001 0.000 0.273 113 E C -1.156 175.510 176.600 0.109 0.000 0.903 113 E CA -0.753 55.698 56.400 0.086 0.000 0.764 113 E CB 2.964 32.679 29.700 0.026 0.000 1.252 113 E HN 0.323 nan 8.360 nan 0.000 0.446 114 I N 0.755 121.389 120.570 0.108 0.000 2.769 114 I HA 0.303 4.473 4.170 -0.001 0.000 0.298 114 I C -1.026 175.175 176.117 0.140 0.000 1.128 114 I CA -0.469 60.882 61.300 0.085 0.000 1.031 114 I CB 2.109 40.091 38.000 -0.030 0.000 1.235 114 I HN 0.479 nan 8.210 nan 0.000 0.423 115 S N 5.925 121.663 115.700 0.064 0.000 2.499 115 S HA 0.388 4.857 4.470 -0.001 0.000 0.279 115 S C 0.965 175.582 174.600 0.027 0.000 1.219 115 S CA -0.611 57.640 58.200 0.085 0.000 1.062 115 S CB 1.133 64.348 63.200 0.024 0.000 0.978 115 S HN 0.684 nan 8.310 nan 0.000 0.489 116 L N 3.090 124.326 121.223 0.022 0.000 2.131 116 L HA -0.070 4.269 4.340 -0.001 0.000 0.210 116 L C 1.803 178.675 176.870 0.003 0.000 1.092 116 L CA 1.040 55.840 54.840 -0.066 0.000 0.759 116 L CB -0.504 41.480 42.059 -0.125 0.000 0.903 116 L HN 0.636 nan 8.230 nan 0.000 0.435 117 D N 0.185 120.599 120.400 0.024 0.000 2.104 117 D HA -0.219 4.421 4.640 -0.001 0.000 0.194 117 D C 2.132 178.451 176.300 0.031 0.000 0.994 117 D CA 1.228 55.248 54.000 0.033 0.000 0.830 117 D CB -0.006 40.813 40.800 0.031 0.000 0.959 117 D HN 0.183 nan 8.370 nan 0.000 0.452 118 K N 0.301 120.708 120.400 0.013 0.000 2.057 118 K HA -0.066 4.254 4.320 -0.001 0.000 0.206 118 K C 2.017 178.682 176.600 0.108 0.000 1.050 118 K CA 1.150 57.445 56.287 0.014 0.000 0.935 118 K CB -0.058 32.391 32.500 -0.085 0.000 0.715 118 K HN 0.038 nan 8.250 nan 0.000 0.439 119 A N 1.577 124.456 122.820 0.099 0.000 1.908 119 A HA -0.208 4.111 4.320 -0.001 0.000 0.218 119 A C 1.883 179.536 177.584 0.115 0.000 1.181 119 A CA 1.802 53.923 52.037 0.139 0.000 0.627 119 A CB -0.379 18.672 19.000 0.085 0.000 0.818 119 A HN 0.323 nan 8.150 nan 0.000 0.445 120 K N -0.672 119.773 120.400 0.075 0.000 2.147 120 K HA -0.010 4.309 4.320 -0.001 0.000 0.205 120 K C 1.709 178.311 176.600 0.004 0.000 1.049 120 K CA 1.324 57.633 56.287 0.037 0.000 0.936 120 K CB -0.306 32.223 32.500 0.049 0.000 0.722 120 K HN 0.540 nan 8.250 nan 0.000 0.446 121 I N 0.426 121.019 120.570 0.038 0.000 2.315 121 I HA -0.258 3.912 4.170 -0.001 0.000 0.248 121 I C 2.075 178.197 176.117 0.009 0.000 1.117 121 I CA 0.897 62.216 61.300 0.031 0.000 1.404 121 I CB -0.106 37.928 38.000 0.056 0.000 1.071 121 I HN -0.075 nan 8.210 nan 0.000 0.419 122 V N 0.231 120.178 119.914 0.055 0.000 2.343 122 V HA -0.249 3.870 4.120 -0.001 0.000 0.247 122 V C 2.435 178.484 176.094 -0.076 0.000 1.051 122 V CA 1.566 63.886 62.300 0.034 0.000 1.036 122 V CB -0.455 31.423 31.823 0.092 0.000 0.654 122 V HN 0.227 nan 8.190 nan 0.000 0.451 123 V N 0.074 119.924 119.914 -0.105 0.000 2.255 123 V HA -0.321 3.798 4.120 -0.001 0.000 0.247 123 V C 2.604 178.418 176.094 -0.466 0.000 1.051 123 V CA 2.563 64.715 62.300 -0.247 0.000 1.018 123 V CB -0.823 30.877 31.823 -0.205 0.000 0.641 123 V HN 0.504 nan 8.190 nan 0.000 0.445 124 R N -0.117 120.117 120.500 -0.444 0.000 2.094 124 R HA -0.206 4.134 4.340 -0.001 0.000 0.239 124 R C 2.339 178.427 176.300 -0.354 0.000 1.137 124 R CA 2.023 57.784 56.100 -0.565 0.000 0.943 124 R CB -0.282 29.853 30.300 -0.275 0.000 0.850 124 R HN 0.526 nan 8.270 nan 0.000 0.433 125 E N 0.089 120.182 120.200 -0.177 0.000 2.106 125 E HA -0.139 4.211 4.350 -0.001 0.000 0.192 125 E C 1.858 178.378 176.600 -0.133 0.000 0.984 125 E CA 1.200 57.541 56.400 -0.099 0.000 0.806 125 E CB -0.230 29.443 29.700 -0.045 0.000 0.750 125 E HN 0.466 nan 8.360 nan 0.000 0.458 126 A N 1.432 124.147 122.820 -0.175 0.000 1.898 126 A HA -0.019 4.300 4.320 -0.001 0.000 0.216 126 A C 2.399 179.856 177.584 -0.211 0.000 1.181 126 A CA 1.843 53.776 52.037 -0.172 0.000 0.620 126 A CB -0.445 18.449 19.000 -0.176 0.000 0.819 126 A HN 0.258 nan 8.150 nan 0.000 0.442 127 A N -0.199 122.418 122.820 -0.339 0.000 1.929 127 A HA -0.089 4.230 4.320 -0.001 0.000 0.216 127 A C 2.075 179.525 177.584 -0.223 0.000 1.176 127 A CA 1.705 53.525 52.037 -0.362 0.000 0.628 127 A CB -0.374 18.148 19.000 -0.797 0.000 0.816 127 A HN 0.518 nan 8.150 nan 0.000 0.444 128 K N -0.649 119.642 120.400 -0.182 0.000 2.032 128 K HA -0.183 4.136 4.320 -0.001 0.000 0.209 128 K C 2.533 179.079 176.600 -0.090 0.000 1.048 128 K CA 1.707 57.948 56.287 -0.076 0.000 0.927 128 K CB -0.255 32.250 32.500 0.009 0.000 0.712 128 K HN 0.514 nan 8.250 nan 0.000 0.441 129 Q N 0.252 120.001 119.800 -0.085 0.000 2.119 129 Q HA -0.146 4.193 4.340 -0.001 0.000 0.201 129 Q C 1.992 177.945 176.000 -0.078 0.000 0.972 129 Q CA 1.779 57.542 55.803 -0.066 0.000 0.847 129 Q CB -0.691 28.012 28.738 -0.058 0.000 0.903 129 Q HN 0.623 nan 8.270 nan 0.000 0.433 130 C N 0.976 120.217 119.300 -0.097 0.000 2.618 130 C HA 0.307 4.766 4.460 -0.001 0.000 0.264 130 C C 0.561 175.500 174.990 -0.084 0.000 1.334 130 C CA 0.111 59.078 59.018 -0.084 0.000 1.731 130 C CB -0.765 26.920 27.740 -0.091 0.000 1.852 130 C HN 0.644 nan 8.230 nan 0.000 0.566 131 K N 0.656 120.975 120.400 -0.135 0.000 3.148 131 K HA -0.230 4.089 4.320 -0.001 0.000 0.267 131 K C -0.117 176.357 176.600 -0.211 0.000 0.996 131 K CA 0.662 56.810 56.287 -0.231 0.000 0.737 131 K CB -1.289 31.166 32.500 -0.074 0.000 1.308 131 K HN 0.698 nan 8.250 nan 0.000 0.470 132 R N 0.696 121.101 120.500 -0.158 0.000 2.207 132 R HA 0.227 4.566 4.340 -0.001 0.000 0.334 132 R C 0.604 176.940 176.300 0.060 0.000 1.013 132 R CA -0.255 55.840 56.100 -0.009 0.000 0.858 132 R CB 0.360 30.664 30.300 0.007 0.000 1.094 132 R HN 0.147 nan 8.270 nan 0.000 0.457 133 Y N 3.310 123.718 120.300 0.181 0.000 2.476 133 Y HA 0.078 4.627 4.550 -0.001 0.000 0.283 133 Y C 0.429 176.389 175.900 0.100 0.000 1.109 133 Y CA 0.073 58.272 58.100 0.164 0.000 1.246 133 Y CB 0.536 39.034 38.460 0.064 0.000 1.068 133 Y HN 0.381 nan 8.280 nan 0.000 0.552 134 L N 1.240 122.615 121.223 0.253 0.000 2.283 134 L HA 0.398 4.737 4.340 -0.001 0.000 0.281 134 L C -1.094 175.932 176.870 0.261 0.000 1.033 134 L CA -0.738 54.197 54.840 0.159 0.000 0.848 134 L CB -0.388 41.726 42.059 0.091 0.000 1.226 134 L HN -0.193 nan 8.230 nan 0.000 0.429 135 F N 5.380 125.343 119.950 0.022 0.000 2.450 135 F HA 0.443 4.969 4.527 -0.001 0.000 0.339 135 F C -1.540 174.236 175.800 -0.039 0.000 1.146 135 F CA -2.623 55.358 58.000 -0.032 0.000 1.267 135 F CB -0.569 38.390 39.000 -0.069 0.000 1.178 135 F HN 0.427 nan 8.300 nan 0.000 0.585 136 P HA 0.149 nan 4.420 nan 0.000 0.274 136 P C -0.726 176.571 177.300 -0.005 0.000 1.231 136 P CA -0.418 62.689 63.100 0.012 0.000 0.790 136 P CB 0.879 32.543 31.700 -0.060 0.000 0.951 137 K N 0.463 120.825 120.400 -0.064 0.000 2.118 137 K HA 0.422 4.741 4.320 -0.001 0.000 0.264 137 K C -0.174 176.300 176.600 -0.210 0.000 1.000 137 K CA -0.798 55.430 56.287 -0.099 0.000 0.929 137 K CB 0.979 33.417 32.500 -0.102 0.000 1.021 137 K HN 0.337 nan 8.250 nan 0.000 0.463 138 V N -0.932 118.877 119.914 -0.175 0.000 2.680 138 V HA 0.815 4.934 4.120 -0.001 0.000 0.309 138 V C -0.557 175.401 176.094 -0.227 0.000 1.052 138 V CA -0.508 61.654 62.300 -0.230 0.000 0.908 138 V CB 1.512 33.333 31.823 -0.004 0.000 1.001 138 V HN 0.926 nan 8.190 nan 0.000 0.431 139 S N 2.747 118.270 115.700 -0.295 0.000 2.636 139 S HA 0.788 5.257 4.470 -0.001 0.000 0.268 139 S C -1.189 173.376 174.600 -0.058 0.000 1.159 139 S CA -0.743 57.353 58.200 -0.172 0.000 0.815 139 S CB 1.301 64.470 63.200 -0.052 0.000 1.130 139 S HN 0.722 nan 8.310 nan 0.000 0.471 140 F N 0.709 120.815 119.950 0.260 0.000 2.375 140 F HA 0.679 5.205 4.527 -0.001 0.000 0.333 140 F C 0.058 176.039 175.800 0.302 0.000 1.104 140 F CA -1.061 57.115 58.000 0.293 0.000 1.149 140 F CB 1.219 40.345 39.000 0.210 0.000 1.190 140 F HN 0.533 nan 8.300 nan 0.000 0.533 141 L N 3.213 124.744 121.223 0.513 0.000 2.318 141 L HA 0.403 4.742 4.340 -0.001 0.000 0.277 141 L C 0.827 177.841 176.870 0.241 0.000 1.008 141 L CA -0.024 54.980 54.840 0.273 0.000 0.846 141 L CB 0.722 42.870 42.059 0.149 0.000 1.220 141 L HN 0.532 nan 8.230 nan 0.000 0.423 142 E N 3.149 123.429 120.200 0.134 0.000 2.107 142 E HA -0.015 4.335 4.350 -0.001 0.000 0.191 142 E C -0.161 176.473 176.600 0.056 0.000 0.982 142 E CA 1.090 57.550 56.400 0.100 0.000 0.809 142 E CB 0.120 29.847 29.700 0.045 0.000 0.756 142 E HN 0.577 nan 8.360 nan 0.000 0.459 143 K N 0.484 120.817 120.400 -0.112 0.000 2.318 143 K HA 0.439 4.758 4.320 -0.001 0.000 0.249 143 K C -0.310 175.990 176.600 -0.501 0.000 0.942 143 K CA -0.598 55.555 56.287 -0.224 0.000 0.808 143 K CB 2.025 34.419 32.500 -0.176 0.000 1.189 143 K HN -0.123 nan 8.250 nan 0.000 0.428 144 L N 3.101 124.013 121.223 -0.518 0.000 2.384 144 L HA 0.183 4.523 4.340 -0.001 0.000 0.258 144 L C -0.436 176.049 176.870 -0.641 0.000 1.266 144 L CA 0.334 54.803 54.840 -0.619 0.000 1.162 144 L CB -0.484 41.457 42.059 -0.196 0.000 1.375 144 L HN 0.461 nan 8.230 nan 0.000 0.420 145 E N 2.075 121.671 120.200 -1.007 0.000 2.260 145 E HA 0.585 4.935 4.350 -0.001 0.000 0.266 145 E C -1.303 174.828 176.600 -0.782 0.000 0.887 145 E CA -0.494 55.544 56.400 -0.603 0.000 0.777 145 E CB 2.003 31.507 29.700 -0.326 0.000 1.205 145 E HN 0.106 nan 8.360 nan 0.000 0.414 146 F N 0.453 120.345 119.950 -0.096 0.000 2.626 146 F HA 0.522 5.048 4.527 -0.001 0.000 0.311 146 F C 0.077 175.836 175.800 -0.069 0.000 1.088 146 F CA -0.865 57.075 58.000 -0.099 0.000 0.949 146 F CB 2.081 41.022 39.000 -0.099 0.000 1.322 146 F HN 0.313 nan 8.300 nan 0.000 0.461 147 S N 0.210 116.003 115.700 0.156 0.000 2.569 147 S HA 0.965 5.434 4.470 -0.001 0.000 0.280 147 S C -0.471 174.163 174.600 0.058 0.000 1.111 147 S CA -0.313 57.932 58.200 0.074 0.000 0.887 147 S CB 1.744 64.965 63.200 0.035 0.000 1.095 147 S HN 1.968 nan 8.310 nan 0.000 0.476 148 G N 1.493 110.310 108.800 0.028 0.000 2.592 148 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.684 148 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.684 148 G C -0.860 174.035 174.900 -0.009 0.000 1.291 148 G CA -0.700 44.406 45.100 0.011 0.000 0.891 148 G HN 1.071 nan 8.290 nan 0.000 0.544 149 N N -0.478 118.210 118.700 -0.020 0.000 2.431 149 N HA 0.387 5.127 4.740 -0.001 0.000 0.265 149 N C -0.109 175.357 175.510 -0.073 0.000 1.184 149 N CA -0.229 52.798 53.050 -0.038 0.000 0.943 149 N CB 0.399 38.869 38.487 -0.028 0.000 1.080 149 N HN 0.516 nan 8.380 nan 0.000 0.477 150 V N 5.542 125.384 119.914 -0.120 0.000 2.540 150 V HA 0.430 4.549 4.120 -0.001 0.000 0.302 150 V C 0.121 176.103 176.094 -0.187 0.000 1.035 150 V CA -0.842 61.320 62.300 -0.229 0.000 0.873 150 V CB 1.364 32.915 31.823 -0.452 0.000 0.992 150 V HN 0.500 nan 8.190 nan 0.000 0.428 151 I N 0.862 121.335 120.570 -0.161 0.000 2.433 151 I HA 0.740 4.909 4.170 -0.001 0.000 0.292 151 I C -0.274 175.783 176.117 -0.100 0.000 1.001 151 I CA -0.240 60.998 61.300 -0.104 0.000 1.119 151 I CB 2.246 40.218 38.000 -0.046 0.000 1.289 151 I HN 0.431 nan 8.210 nan 0.000 0.438 152 T N 7.492 121.996 114.554 -0.083 0.000 2.758 152 T HA 0.580 4.929 4.350 -0.001 0.000 0.285 152 T C -0.222 174.500 174.700 0.036 0.000 0.981 152 T CA -0.368 61.701 62.100 -0.051 0.000 0.965 152 T CB 0.947 69.725 68.868 -0.149 0.000 0.927 152 T HN 0.400 nan 8.240 nan 0.000 0.448 153 L N 3.097 124.392 121.223 0.120 0.000 2.329 153 L HA 0.497 4.837 4.340 -0.001 0.000 0.279 153 L C -0.010 176.983 176.870 0.204 0.000 1.014 153 L CA -0.858 54.060 54.840 0.131 0.000 0.814 153 L CB 1.543 43.662 42.059 0.099 0.000 1.257 153 L HN 0.503 nan 8.230 nan 0.000 0.424 154 D N 3.692 124.187 120.400 0.159 0.000 2.479 154 D HA 0.274 4.913 4.640 -0.001 0.000 0.247 154 D C 0.022 176.355 176.300 0.055 0.000 1.119 154 D CA -0.524 53.547 54.000 0.118 0.000 0.922 154 D CB 0.774 41.663 40.800 0.149 0.000 1.014 154 D HN 0.107 nan 8.370 nan 0.000 0.510 160 N N -0.663 118.006 118.700 -0.052 0.000 2.644 160 N HA -0.161 4.578 4.740 -0.001 0.000 0.248 160 N C 1.267 176.765 175.510 -0.020 0.000 1.150 160 N CA 2.221 55.248 53.050 -0.039 0.000 0.727 160 N CB -1.778 36.692 38.487 -0.029 0.000 1.091 160 N HN 2.116 nan 8.380 nan 0.000 0.556 161 L N -0.718 120.488 121.223 -0.028 0.000 2.187 161 L HA 0.095 4.434 4.340 -0.001 0.000 0.213 161 L C 2.285 179.168 176.870 0.021 0.000 1.100 161 L CA 2.020 56.865 54.840 0.009 0.000 0.765 161 L CB -0.082 41.978 42.059 0.002 0.000 0.904 161 L HN 0.691 nan 8.230 nan 0.000 0.437 162 L N -0.805 120.353 121.223 -0.110 0.000 2.353 162 L HA -0.147 4.193 4.340 -0.001 0.000 0.220 162 L C 1.461 178.353 176.870 0.036 0.000 1.133 162 L CA 0.857 55.627 54.840 -0.117 0.000 0.798 162 L CB -0.614 41.331 42.059 -0.191 0.000 0.922 162 L HN 0.338 nan 8.230 nan 0.000 0.445 163 D N -0.056 120.360 120.400 0.026 0.000 2.389 163 D HA 0.142 4.781 4.640 -0.001 0.000 0.206 163 D C 1.071 177.397 176.300 0.044 0.000 1.055 163 D CA 0.208 54.228 54.000 0.033 0.000 0.856 163 D CB 0.376 41.182 40.800 0.010 0.000 0.957 163 D HN 0.147 nan 8.370 nan 0.000 0.509 164 A N 1.406 124.261 122.820 0.058 0.000 2.586 164 A HA -0.035 4.285 4.320 -0.001 0.000 0.231 164 A C 0.486 178.098 177.584 0.046 0.000 1.055 164 A CA 0.095 52.161 52.037 0.049 0.000 0.756 164 A CB -0.030 19.006 19.000 0.060 0.000 0.988 164 A HN 0.053 nan 8.150 nan 0.000 0.509 165 N N 1.448 120.162 118.700 0.022 0.000 2.408 165 N HA 0.332 5.071 4.740 -0.001 0.000 0.257 165 N C -0.103 175.408 175.510 0.001 0.000 1.064 165 N CA -0.129 52.928 53.050 0.011 0.000 0.952 165 N CB 0.263 38.751 38.487 0.003 0.000 1.093 165 N HN 0.509 nan 8.380 nan 0.000 0.490 166 L N 1.264 122.483 121.223 -0.006 0.000 2.818 166 L HA 0.165 4.505 4.340 -0.001 0.000 0.243 166 L C 0.543 177.396 176.870 -0.029 0.000 1.185 166 L CA -0.338 54.487 54.840 -0.024 0.000 0.988 166 L CB -0.421 41.609 42.059 -0.048 0.000 1.292 166 L HN 0.532 nan 8.230 nan 0.000 0.519 167 E N -0.293 119.895 120.200 -0.021 0.000 2.349 167 E HA 0.612 4.961 4.350 -0.001 0.000 0.265 167 E C 0.554 177.144 176.600 -0.017 0.000 1.064 167 E CA 0.057 56.445 56.400 -0.019 0.000 0.886 167 E CB 1.355 31.046 29.700 -0.014 0.000 1.036 167 E HN 0.469 nan 8.360 nan 0.000 0.413 168 G N 1.099 109.891 108.800 -0.015 0.000 2.741 168 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.222 168 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.222 168 G C 0.167 175.061 174.900 -0.010 0.000 1.364 168 G CA -0.349 44.745 45.100 -0.010 0.000 0.866 168 G HN 1.297 nan 8.290 nan 0.000 0.555 169 S N -0.767 114.932 115.700 -0.002 0.000 2.560 169 S HA 0.505 4.975 4.470 -0.001 0.000 0.284 169 S C 0.383 174.983 174.600 -0.001 0.000 1.327 169 S CA 0.708 58.910 58.200 0.004 0.000 1.055 169 S CB 1.034 64.244 63.200 0.017 0.000 0.868 169 S HN 0.965 nan 8.310 nan 0.000 0.506 170 I N 1.581 122.150 120.570 -0.001 0.000 2.722 170 I HA 0.326 4.495 4.170 -0.001 0.000 0.295 170 I C -0.916 175.198 176.117 -0.006 0.000 1.161 170 I CA -0.170 61.121 61.300 -0.015 0.000 1.032 170 I CB 2.217 40.202 38.000 -0.025 0.000 1.244 170 I HN 0.509 nan 8.210 nan 0.000 0.421 171 T N 5.757 120.289 114.554 -0.036 0.000 2.797 171 T HA 0.537 4.886 4.350 -0.001 0.000 0.279 171 T C -0.760 173.886 174.700 -0.091 0.000 0.991 171 T CA -0.455 61.619 62.100 -0.044 0.000 0.979 171 T CB 1.650 70.461 68.868 -0.095 0.000 0.943 171 T HN 0.219 nan 8.240 nan 0.000 0.444 172 V N 3.719 123.612 119.914 -0.034 0.000 2.384 172 V HA 0.370 4.490 4.120 -0.001 0.000 0.287 172 V C -0.074 176.031 176.094 0.019 0.000 1.020 172 V CA -0.831 61.457 62.300 -0.021 0.000 0.850 172 V CB 1.654 33.486 31.823 0.015 0.000 0.987 172 V HN 0.720 nan 8.190 nan 0.000 0.436 173 V N 6.054 125.974 119.914 0.009 0.000 2.348 173 V HA 0.295 4.414 4.120 -0.001 0.000 0.270 173 V C 0.134 176.359 176.094 0.219 0.000 1.037 173 V CA -0.466 61.921 62.300 0.145 0.000 0.872 173 V CB 1.429 33.318 31.823 0.110 0.000 1.002 173 V HN 0.622 nan 8.190 nan 0.000 0.464 174 V N 4.893 124.951 119.914 0.239 0.000 2.432 174 V HA 0.541 4.660 4.120 -0.001 0.000 0.275 174 V C 1.080 177.238 176.094 0.106 0.000 1.043 174 V CA -0.066 62.340 62.300 0.177 0.000 0.925 174 V CB 1.359 33.281 31.823 0.166 0.000 0.985 174 V HN 0.919 nan 8.190 nan 0.000 0.466 175 G N 6.077 114.832 108.800 -0.074 0.000 2.562 175 G HA2 0.532 4.491 3.960 -0.001 0.000 0.275 175 G HA3 0.532 4.491 3.960 -0.001 0.000 0.275 175 G C -2.426 172.070 174.900 -0.673 0.000 1.196 175 G CA -0.967 43.689 45.100 -0.740 0.000 0.908 175 G HN 0.589 nan 8.290 nan 0.000 0.524 176 P HA 0.150 nan 4.420 nan 0.000 0.276 176 P C 0.441 177.531 177.300 -0.350 0.000 1.252 176 P CA -0.315 62.483 63.100 -0.504 0.000 0.802 176 P CB 1.909 33.334 31.700 -0.458 0.000 1.035 177 E N 1.361 121.430 120.200 -0.218 0.000 2.085 177 E HA -0.149 4.200 4.350 -0.001 0.000 0.194 177 E C 1.848 178.353 176.600 -0.158 0.000 0.994 177 E CA 1.618 57.902 56.400 -0.195 0.000 0.801 177 E CB -0.842 28.742 29.700 -0.192 0.000 0.743 177 E HN 0.699 nan 8.360 nan 0.000 0.453 178 G N -0.076 108.646 108.800 -0.130 0.000 2.956 178 G HA2 0.274 4.234 3.960 -0.001 0.000 0.207 178 G HA3 0.274 4.234 3.960 -0.001 0.000 0.207 178 G C 0.515 175.345 174.900 -0.117 0.000 1.162 178 G CA 0.292 45.337 45.100 -0.092 0.000 0.796 178 G HN 0.572 nan 8.290 nan 0.000 0.527 179 G N -0.822 107.844 108.800 -0.223 0.000 2.733 179 G HA2 -0.080 3.880 3.960 -0.001 0.000 0.686 179 G HA3 -0.080 3.880 3.960 -0.001 0.000 0.686 179 G C -0.310 174.433 174.900 -0.261 0.000 1.373 179 G CA -0.907 44.035 45.100 -0.262 0.000 0.838 179 G HN 0.284 nan 8.290 nan 0.000 0.588 180 F N 1.550 121.473 119.950 -0.044 0.000 2.529 180 F HA 0.447 4.974 4.527 -0.001 0.000 0.365 180 F C 1.712 177.542 175.800 0.050 0.000 1.102 180 F CA 0.358 58.365 58.000 0.013 0.000 1.271 180 F CB 0.824 39.842 39.000 0.030 0.000 1.120 180 F HN 0.808 nan 8.300 nan 0.000 0.579 181 S N 1.491 117.356 115.700 0.275 0.000 2.608 181 S HA 0.089 4.558 4.470 -0.001 0.000 0.261 181 S C 1.249 175.949 174.600 0.165 0.000 1.314 181 S CA -0.384 57.925 58.200 0.181 0.000 0.992 181 S CB 0.881 64.181 63.200 0.167 0.000 0.935 181 S HN 0.809 nan 8.310 nan 0.000 0.564 182 E N 1.025 121.292 120.200 0.112 0.000 2.033 182 E HA -0.218 4.132 4.350 -0.001 0.000 0.199 182 E C 2.029 178.678 176.600 0.082 0.000 1.011 182 E CA 1.848 58.300 56.400 0.086 0.000 0.815 182 E CB -0.260 29.477 29.700 0.062 0.000 0.755 182 E HN 0.596 nan 8.360 nan 0.000 0.451 183 K N 0.248 120.699 120.400 0.085 0.000 2.074 183 K HA -0.204 4.115 4.320 -0.001 0.000 0.209 183 K C 2.063 178.718 176.600 0.091 0.000 1.048 183 K CA 1.861 58.194 56.287 0.078 0.000 0.926 183 K CB -0.593 31.954 32.500 0.079 0.000 0.713 183 K HN 0.435 nan 8.250 nan 0.000 0.444 184 E N -0.225 120.062 120.200 0.145 0.000 2.106 184 E HA -0.086 4.264 4.350 -0.001 0.000 0.192 184 E C 2.424 179.047 176.600 0.039 0.000 0.984 184 E CA 0.979 57.480 56.400 0.169 0.000 0.806 184 E CB -0.109 29.817 29.700 0.376 0.000 0.750 184 E HN 0.339 nan 8.360 nan 0.000 0.458 185 R N 0.819 121.346 120.500 0.046 0.000 2.081 185 R HA -0.136 4.204 4.340 -0.001 0.000 0.235 185 R C 2.159 178.438 176.300 -0.035 0.000 1.131 185 R CA 1.282 57.362 56.100 -0.034 0.000 0.960 185 R CB -0.135 30.187 30.300 0.037 0.000 0.856 185 R HN 0.222 nan 8.270 nan 0.000 0.436 186 E N 0.623 120.826 120.200 0.004 0.000 2.028 186 E HA -0.189 4.161 4.350 -0.001 0.000 0.191 186 E C 1.937 178.536 176.600 -0.001 0.000 0.988 186 E CA 0.883 57.286 56.400 0.004 0.000 0.799 186 E CB -0.132 29.579 29.700 0.018 0.000 0.755 186 E HN 0.055 nan 8.360 nan 0.000 0.447 187 L N 1.112 122.342 121.223 0.011 0.000 2.013 187 L HA -0.206 4.134 4.340 -0.001 0.000 0.212 187 L C 2.083 178.961 176.870 0.014 0.000 1.073 187 L CA 1.667 56.517 54.840 0.016 0.000 0.753 187 L CB -0.410 41.667 42.059 0.030 0.000 0.890 187 L HN 0.149 nan 8.230 nan 0.000 0.432 188 L N -1.132 120.081 121.223 -0.017 0.000 2.141 188 L HA -0.178 4.161 4.340 -0.001 0.000 0.209 188 L C 2.662 179.497 176.870 -0.058 0.000 1.094 188 L CA 1.035 55.848 54.840 -0.045 0.000 0.763 188 L CB -0.415 41.521 42.059 -0.205 0.000 0.908 188 L HN 0.240 nan 8.230 nan 0.000 0.437 189 R N -0.448 120.017 120.500 -0.059 0.000 2.189 189 R HA -0.092 4.247 4.340 -0.001 0.000 0.218 189 R C 2.477 178.766 176.300 -0.019 0.000 1.074 189 R CA 1.293 57.367 56.100 -0.042 0.000 0.991 189 R CB -0.175 30.103 30.300 -0.037 0.000 0.883 189 R HN 0.414 nan 8.270 nan 0.000 0.457 190 S N -0.460 115.237 115.700 -0.005 0.000 2.489 190 S HA -0.048 4.421 4.470 -0.001 0.000 0.228 190 S C 1.534 176.143 174.600 0.015 0.000 0.995 190 S CA 1.006 59.209 58.200 0.004 0.000 0.934 190 S CB 0.258 63.462 63.200 0.007 0.000 0.771 190 S HN 0.265 nan 8.310 nan 0.000 0.522 191 S N -0.339 115.378 115.700 0.029 0.000 2.820 191 S HA 0.260 4.729 4.470 -0.001 0.000 0.265 191 S C 0.356 174.976 174.600 0.034 0.000 1.043 191 S CA 0.176 58.410 58.200 0.056 0.000 1.245 191 S CB 0.230 63.501 63.200 0.119 0.000 1.187 191 S HN 0.696 nan 8.310 nan 0.000 0.673 192 T N -0.557 113.986 114.554 -0.019 0.000 2.864 192 T HA 0.677 5.026 4.350 -0.001 0.000 0.289 192 T C -0.916 173.742 174.700 -0.070 0.000 1.082 192 T CA -0.519 61.529 62.100 -0.087 0.000 1.009 192 T CB 1.630 70.390 68.868 -0.179 0.000 1.234 192 T HN -0.046 nan 8.240 nan 0.000 0.526 193 T N 2.596 117.101 114.554 -0.080 0.000 2.770 193 T HA 0.471 4.820 4.350 -0.001 0.000 0.297 193 T C -0.155 174.509 174.700 -0.059 0.000 0.997 193 T CA -0.628 61.439 62.100 -0.056 0.000 0.949 193 T CB 0.051 68.894 68.868 -0.043 0.000 0.941 193 T HN 0.488 nan 8.240 nan 0.000 0.457 194 I N 5.126 125.666 120.570 -0.051 0.000 2.471 194 I HA 0.191 4.361 4.170 -0.001 0.000 0.286 194 I C 0.952 177.058 176.117 -0.018 0.000 1.079 194 I CA -0.579 60.695 61.300 -0.043 0.000 1.398 194 I CB 0.044 38.019 38.000 -0.041 0.000 1.403 194 I HN 0.391 nan 8.210 nan 0.000 0.530 203 R N 1.404 121.899 120.500 -0.008 0.000 2.756 203 R HA 0.068 4.408 4.340 -0.001 0.000 0.264 203 R C 0.959 177.264 176.300 0.007 0.000 1.026 203 R CA 0.208 56.310 56.100 0.003 0.000 1.121 203 R CB 0.297 30.585 30.300 -0.021 0.000 0.999 203 R HN 0.604 nan 8.270 nan 0.000 0.449 204 F N 2.019 121.905 119.950 -0.108 0.000 2.095 204 F HA -0.189 4.337 4.527 -0.001 0.000 0.298 204 F C 1.555 177.277 175.800 -0.131 0.000 1.104 204 F CA 1.751 59.683 58.000 -0.113 0.000 1.232 204 F CB 0.044 38.959 39.000 -0.141 0.000 0.987 204 F HN 0.578 nan 8.300 nan 0.000 0.475 205 E N -0.339 119.546 120.200 -0.526 0.000 2.072 205 E HA -0.139 4.210 4.350 -0.001 0.000 0.190 205 E C 2.132 178.578 176.600 -0.256 0.000 0.982 205 E CA 1.665 57.620 56.400 -0.743 0.000 0.803 205 E CB -0.345 28.853 29.700 -0.836 0.000 0.755 205 E HN 0.425 nan 8.360 nan 0.000 0.453 206 T N 1.334 115.792 114.554 -0.161 0.000 2.652 206 T HA -0.186 4.163 4.350 -0.001 0.000 0.267 206 T C 2.098 176.758 174.700 -0.065 0.000 1.039 206 T CA 1.387 63.445 62.100 -0.070 0.000 1.153 206 T CB -0.305 68.532 68.868 -0.052 0.000 0.863 206 T HN 0.236 nan 8.240 nan 0.000 0.428 207 A N 1.451 124.217 122.820 -0.090 0.000 1.940 207 A HA 0.127 4.446 4.320 -0.001 0.000 0.219 207 A C 2.633 180.170 177.584 -0.079 0.000 1.176 207 A CA 1.908 53.904 52.037 -0.069 0.000 0.631 207 A CB -1.079 17.892 19.000 -0.050 0.000 0.814 207 A HN 0.530 nan 8.150 nan 0.000 0.446 208 A N -0.237 122.488 122.820 -0.159 0.000 1.898 208 A HA -0.000 4.319 4.320 -0.001 0.000 0.216 208 A C 2.127 179.688 177.584 -0.039 0.000 1.181 208 A CA 1.395 53.357 52.037 -0.125 0.000 0.620 208 A CB -0.520 18.334 19.000 -0.243 0.000 0.819 208 A HN 0.478 nan 8.150 nan 0.000 0.442 209 I N -0.849 119.719 120.570 -0.003 0.000 2.202 209 I HA -0.204 3.965 4.170 -0.001 0.000 0.242 209 I C 2.417 178.538 176.117 0.007 0.000 1.091 209 I CA 1.105 62.406 61.300 0.001 0.000 1.368 209 I CB -0.239 37.783 38.000 0.037 0.000 1.058 209 I HN 0.372 nan 8.210 nan 0.000 0.410 210 L N 0.636 121.863 121.223 0.007 0.000 2.046 210 L HA -0.200 4.139 4.340 -0.001 0.000 0.208 210 L C 2.632 179.535 176.870 0.056 0.000 1.077 210 L CA 2.531 57.385 54.840 0.023 0.000 0.747 210 L CB -0.936 41.121 42.059 -0.003 0.000 0.896 210 L HN 0.434 nan 8.230 nan 0.000 0.432 211 T N -4.323 110.254 114.554 0.038 0.000 2.735 211 T HA -0.085 4.265 4.350 -0.001 0.000 0.256 211 T C 1.860 176.612 174.700 0.086 0.000 1.042 211 T CA 1.265 63.407 62.100 0.071 0.000 1.147 211 T CB -1.142 67.751 68.868 0.041 0.000 0.865 211 T HN 0.098 nan 8.240 nan 0.000 0.421 212 V N 2.220 122.155 119.914 0.035 0.000 2.407 212 V HA -0.016 4.103 4.120 -0.001 0.000 0.248 212 V C 3.078 179.174 176.094 0.004 0.000 1.055 212 V CA 1.841 64.148 62.300 0.011 0.000 1.049 212 V CB -1.577 30.233 31.823 -0.021 0.000 0.662 212 V HN 0.713 nan 8.190 nan 0.000 0.455 213 G N -1.284 107.525 108.800 0.015 0.000 2.418 213 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.217 213 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.217 213 G C 1.526 176.448 174.900 0.036 0.000 1.158 213 G CA 1.104 46.212 45.100 0.013 0.000 0.771 213 G HN 0.557 nan 8.290 nan 0.000 0.545 214 Y N 1.434 121.720 120.300 -0.023 0.000 2.145 214 Y HA -0.072 4.478 4.550 -0.001 0.000 0.286 214 Y C 2.580 178.470 175.900 -0.017 0.000 1.145 214 Y CA 1.274 59.363 58.100 -0.018 0.000 1.148 214 Y CB -0.321 38.129 38.460 -0.016 0.000 0.981 214 Y HN 0.188 nan 8.280 nan 0.000 0.507 215 I N 0.290 120.759 120.570 -0.168 0.000 2.163 215 I HA -0.370 3.799 4.170 -0.001 0.000 0.243 215 I C 2.696 178.686 176.117 -0.211 0.000 1.085 215 I CA 1.414 62.575 61.300 -0.233 0.000 1.347 215 I CB -0.910 37.055 38.000 -0.058 0.000 1.044 215 I HN 0.350 nan 8.210 nan 0.000 0.408 216 A N 0.635 123.378 122.820 -0.128 0.000 1.902 216 A HA -0.221 4.099 4.320 -0.001 0.000 0.217 216 A C 2.269 179.782 177.584 -0.119 0.000 1.181 216 A CA 1.612 53.588 52.037 -0.100 0.000 0.623 216 A CB -0.802 18.158 19.000 -0.067 0.000 0.818 216 A HN 0.384 nan 8.150 nan 0.000 0.443 217 L N -0.383 120.756 121.223 -0.139 0.000 2.056 217 L HA -0.081 4.258 4.340 -0.001 0.000 0.207 217 L C 2.307 179.067 176.870 -0.185 0.000 1.078 217 L CA 2.516 57.279 54.840 -0.128 0.000 0.749 217 L CB -0.432 41.577 42.059 -0.084 0.000 0.901 217 L HN 0.416 nan 8.230 nan 0.000 0.433 218 K N -0.558 119.638 120.400 -0.341 0.000 2.097 218 K HA -0.138 4.181 4.320 -0.001 0.000 0.205 218 K C 1.780 178.270 176.600 -0.184 0.000 1.050 218 K CA 1.285 57.380 56.287 -0.320 0.000 0.938 218 K CB 0.035 32.215 32.500 -0.533 0.000 0.718 218 K HN 0.251 nan 8.250 nan 0.000 0.442 219 K N 0.379 120.681 120.400 -0.164 0.000 2.487 219 K HA -0.012 4.307 4.320 -0.001 0.000 0.192 219 K C -0.199 176.356 176.600 -0.075 0.000 1.027 219 K CA 0.326 56.552 56.287 -0.101 0.000 1.054 219 K CB 0.272 32.720 32.500 -0.086 0.000 0.824 219 K HN 0.198 nan 8.250 nan 0.000 0.510 220 Q N -0.052 119.700 119.800 -0.080 0.000 2.494 220 Q HA -0.201 4.138 4.340 -0.001 0.000 0.272 220 Q C 0.265 176.237 176.000 -0.046 0.000 1.145 220 Q CA 0.485 56.254 55.803 -0.057 0.000 0.943 220 Q CB -0.653 28.057 28.738 -0.046 0.000 1.338 220 Q HN 0.167 nan 8.270 nan 0.000 0.492 221 K N -0.216 120.153 120.400 -0.051 0.000 2.400 221 K HA 0.160 4.480 4.320 -0.001 0.000 0.194 221 K C 1.179 177.758 176.600 -0.036 0.000 1.033 221 K CA 0.895 57.158 56.287 -0.040 0.000 1.021 221 K CB 0.375 32.849 32.500 -0.043 0.000 0.808 221 K HN 0.571 nan 8.250 nan 0.000 0.505 222 I N 0.000 120.546 120.570 -0.040 0.000 2.984 222 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 222 I CA 0.000 61.281 61.300 -0.032 0.000 1.566 222 I CB 0.000 37.980 38.000 -0.034 0.000 1.214 222 I HN 0.000 nan 8.210 nan 0.000 0.494