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 3on3_1_A DATA FIRST_RESID 4 DATA SEQUENCE RYEIRFSGAG GQGLILAGVI XAEAASIYDG KQAVQSQSYG PEARGGASKS DATA SEQUENCE EVIISDGXXX XXXXXQCDAL LALTQEACDK YSADLKEGGV LLVDSDLVTK DATA SEQUENCE LPPGNYQTTA FNIINTAKND VGREIVANIV ALGAXVALTG VVSKEAAEKA DATA SEQUENCE VLSRVPEAFV ELNRKAFQXG FEKALAA 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.371 176.300 0.118 0.000 0.893 4 R CA 0.000 56.154 56.100 0.091 0.000 0.921 4 R CB 0.000 30.333 30.300 0.056 0.000 0.687 5 Y N 0.844 121.154 120.300 0.016 0.000 2.387 5 Y HA 0.441 4.994 4.550 0.004 0.000 0.336 5 Y C -0.488 175.416 175.900 0.007 0.000 1.067 5 Y CA -0.365 57.742 58.100 0.011 0.000 1.114 5 Y CB 1.598 40.068 38.460 0.017 0.000 1.208 5 Y HN 0.260 nan 8.280 nan 0.000 0.458 6 E N 5.787 125.864 120.200 -0.204 0.000 2.234 6 E HA 0.553 4.906 4.350 0.005 0.000 0.266 6 E C -1.771 174.748 176.600 -0.135 0.000 0.877 6 E CA -0.565 55.776 56.400 -0.098 0.000 0.758 6 E CB 1.166 30.797 29.700 -0.114 0.000 1.170 6 E HN 0.674 nan 8.360 nan 0.000 0.415 7 I N 3.843 124.390 120.570 -0.039 0.000 2.498 7 I HA 0.466 4.639 4.170 0.005 0.000 0.290 7 I C -0.356 175.594 176.117 -0.278 0.000 1.032 7 I CA -0.853 60.348 61.300 -0.165 0.000 1.073 7 I CB 2.014 39.941 38.000 -0.122 0.000 1.251 7 I HN 0.369 nan 8.210 nan 0.000 0.426 8 R N 5.234 125.491 120.500 -0.405 0.000 2.494 8 R HA 0.557 4.900 4.340 0.005 0.000 0.305 8 R C -1.574 174.416 176.300 -0.516 0.000 0.959 8 R CA -0.648 55.242 56.100 -0.349 0.000 0.864 8 R CB 1.926 32.071 30.300 -0.258 0.000 1.159 8 R HN 0.378 nan 8.270 nan 0.000 0.446 9 F N 1.737 121.604 119.950 -0.138 0.000 2.308 9 F HA 0.258 4.787 4.527 0.004 0.000 0.370 9 F C 0.658 176.343 175.800 -0.191 0.000 1.100 9 F CA -0.590 57.334 58.000 -0.126 0.000 1.108 9 F CB 1.422 40.376 39.000 -0.077 0.000 1.293 9 F HN 0.406 nan 8.300 nan 0.000 0.478 10 S N 1.683 117.326 115.700 -0.095 0.000 2.607 10 S HA 1.019 5.491 4.470 0.005 0.000 0.303 10 S C -0.127 174.447 174.600 -0.043 0.000 1.086 10 S CA -0.170 57.926 58.200 -0.173 0.000 0.995 10 S CB 2.273 65.260 63.200 -0.356 0.000 1.084 10 S HN 0.990 nan 8.310 nan 0.000 0.507 11 G N 0.307 109.101 108.800 -0.011 0.000 2.452 11 G HA2 0.565 4.528 3.960 0.005 0.000 0.224 11 G HA3 0.565 4.528 3.960 0.005 0.000 0.224 11 G C -1.139 173.780 174.900 0.032 0.000 1.208 11 G CA -0.244 44.866 45.100 0.017 0.000 0.946 11 G HN 1.433 nan 8.290 nan 0.000 0.481 12 A N -0.352 122.481 122.820 0.022 0.000 2.306 12 A HA 0.773 5.096 4.320 0.005 0.000 0.314 12 A C 0.866 178.462 177.584 0.021 0.000 1.164 12 A CA 0.533 52.586 52.037 0.026 0.000 0.822 12 A CB 0.592 19.603 19.000 0.018 0.000 1.130 12 A HN 2.171 nan 8.150 nan 0.000 0.496 13 G N -0.027 108.792 108.800 0.031 0.000 2.321 13 G HA2 0.477 4.439 3.960 0.005 0.000 0.237 13 G HA3 0.477 4.439 3.960 0.005 0.000 0.237 13 G C 1.169 176.081 174.900 0.020 0.000 1.282 13 G CA 0.591 45.711 45.100 0.033 0.000 0.886 13 G HN 2.313 nan 8.290 nan 0.000 0.528 14 G N 1.177 109.985 108.800 0.012 0.000 2.194 14 G HA2 -0.259 3.704 3.960 0.005 0.000 0.236 14 G HA3 -0.259 3.704 3.960 0.005 0.000 0.236 14 G C 0.965 175.858 174.900 -0.011 0.000 0.987 14 G CA 0.601 45.701 45.100 -0.000 0.000 0.635 14 G HN 0.719 nan 8.290 nan 0.000 0.520 15 Q N -0.067 119.727 119.800 -0.009 0.000 2.403 15 Q HA 0.397 4.740 4.340 0.005 0.000 0.203 15 Q C 1.747 177.730 176.000 -0.028 0.000 0.932 15 Q CA 0.557 56.350 55.803 -0.017 0.000 0.945 15 Q CB 0.384 29.116 28.738 -0.010 0.000 1.045 15 Q HN 1.536 nan 8.270 nan 0.000 0.511 16 G N 1.020 109.801 108.800 -0.032 0.000 2.182 16 G HA2 -0.221 3.741 3.960 0.005 0.000 0.248 16 G HA3 -0.221 3.741 3.960 0.005 0.000 0.248 16 G C 0.523 175.378 174.900 -0.074 0.000 1.042 16 G CA -0.095 44.974 45.100 -0.051 0.000 0.775 16 G HN 0.219 nan 8.290 nan 0.000 0.501 17 L N -0.364 120.826 121.223 -0.054 0.000 2.083 17 L HA 0.019 4.362 4.340 0.005 0.000 0.209 17 L C 3.041 179.837 176.870 -0.123 0.000 1.083 17 L CA 1.782 56.582 54.840 -0.068 0.000 0.752 17 L CB -1.292 40.762 42.059 -0.007 0.000 0.899 17 L HN 0.559 nan 8.230 nan 0.000 0.433 18 I N -0.605 119.920 120.570 -0.074 0.000 2.163 18 I HA -0.297 3.876 4.170 0.005 0.000 0.240 18 I C 2.528 178.583 176.117 -0.103 0.000 1.081 18 I CA 0.737 61.999 61.300 -0.062 0.000 1.353 18 I CB -0.350 37.645 38.000 -0.009 0.000 1.054 18 I HN 0.199 nan 8.210 nan 0.000 0.407 19 L N 1.575 122.740 121.223 -0.097 0.000 2.043 19 L HA -0.215 4.127 4.340 0.005 0.000 0.212 19 L C 2.535 179.304 176.870 -0.167 0.000 1.075 19 L CA 2.256 57.035 54.840 -0.102 0.000 0.752 19 L CB -0.857 41.153 42.059 -0.081 0.000 0.891 19 L HN 0.212 nan 8.230 nan 0.000 0.432 20 A N -0.653 122.007 122.820 -0.267 0.000 1.933 20 A HA -0.043 4.279 4.320 0.005 0.000 0.218 20 A C 2.348 179.556 177.584 -0.628 0.000 1.175 20 A CA 1.497 53.263 52.037 -0.451 0.000 0.628 20 A CB -1.543 17.091 19.000 -0.611 0.000 0.814 20 A HN 0.550 nan 8.150 nan 0.000 0.444 21 G N -0.577 107.871 108.800 -0.587 0.000 2.418 21 G HA2 -0.098 3.865 3.960 0.005 0.000 0.217 21 G HA3 -0.098 3.865 3.960 0.005 0.000 0.217 21 G C 1.501 176.339 174.900 -0.104 0.000 1.158 21 G CA 1.193 46.114 45.100 -0.297 0.000 0.771 21 G HN 0.308 nan 8.290 nan 0.000 0.545 22 V N 1.450 121.307 119.914 -0.094 0.000 2.343 22 V HA -0.049 4.074 4.120 0.005 0.000 0.247 22 V C 1.992 178.072 176.094 -0.024 0.000 1.051 22 V CA 0.727 63.006 62.300 -0.035 0.000 1.036 22 V CB -0.427 31.377 31.823 -0.031 0.000 0.654 22 V HN 0.296 nan 8.190 nan 0.000 0.451 26 E N 0.800 121.048 120.200 0.081 0.000 2.158 26 E HA 0.064 4.417 4.350 0.005 0.000 0.191 26 E C 2.185 178.917 176.600 0.221 0.000 0.982 26 E CA 0.858 57.328 56.400 0.116 0.000 0.823 26 E CB -0.103 29.669 29.700 0.121 0.000 0.766 26 E HN 0.622 nan 8.360 nan 0.000 0.468 27 A N 1.893 124.823 122.820 0.184 0.000 1.877 27 A HA -0.121 4.202 4.320 0.005 0.000 0.216 27 A C 2.431 180.125 177.584 0.183 0.000 1.186 27 A CA 1.791 53.942 52.037 0.189 0.000 0.620 27 A CB -0.601 18.439 19.000 0.068 0.000 0.822 27 A HN 0.279 nan 8.150 nan 0.000 0.443 28 A N -0.412 122.482 122.820 0.124 0.000 1.969 28 A HA 0.009 4.332 4.320 0.005 0.000 0.218 28 A C 2.432 180.061 177.584 0.076 0.000 1.169 28 A CA 2.327 54.419 52.037 0.093 0.000 0.635 28 A CB -0.535 18.515 19.000 0.083 0.000 0.810 28 A HN 0.937 nan 8.150 nan 0.000 0.445 29 S N -0.924 114.817 115.700 0.068 0.000 2.620 29 S HA 0.142 4.614 4.470 0.005 0.000 0.234 29 S C 1.794 176.380 174.600 -0.024 0.000 1.064 29 S CA 0.699 58.914 58.200 0.025 0.000 0.920 29 S CB -0.660 62.552 63.200 0.019 0.000 0.826 29 S HN 0.354 nan 8.310 nan 0.000 0.557 30 I N -0.143 120.388 120.570 -0.064 0.000 2.546 30 I HA -0.013 4.160 4.170 0.005 0.000 0.255 30 I C 1.751 177.598 176.117 -0.449 0.000 1.163 30 I CA 1.262 62.392 61.300 -0.282 0.000 1.457 30 I CB -0.221 37.521 38.000 -0.431 0.000 1.092 30 I HN 0.293 nan 8.210 nan 0.000 0.434 31 Y N -1.004 119.291 120.300 -0.008 0.000 2.535 31 Y HA 0.101 4.654 4.550 0.005 0.000 0.264 31 Y C 1.639 177.536 175.900 -0.006 0.000 1.087 31 Y CA 0.048 58.141 58.100 -0.012 0.000 1.285 31 Y CB 0.224 38.671 38.460 -0.022 0.000 1.200 31 Y HN -0.040 nan 8.280 nan 0.000 0.514 32 D N -0.795 119.683 120.400 0.131 0.000 2.369 32 D HA 0.164 4.807 4.640 0.005 0.000 0.211 32 D C 1.677 178.003 176.300 0.042 0.000 1.077 32 D CA 0.880 54.928 54.000 0.080 0.000 0.842 32 D CB 0.304 41.150 40.800 0.077 0.000 0.947 32 D HN 0.370 nan 8.370 nan 0.000 0.509 33 G N 1.368 110.181 108.800 0.022 0.000 2.186 33 G HA2 -0.363 3.600 3.960 0.005 0.000 0.266 33 G HA3 -0.363 3.600 3.960 0.005 0.000 0.266 33 G C 0.672 175.579 174.900 0.012 0.000 0.982 33 G CA 0.839 45.942 45.100 0.005 0.000 0.670 33 G HN 0.332 nan 8.290 nan 0.000 0.533 34 K N -0.749 119.665 120.400 0.024 0.000 2.318 34 K HA 0.567 4.890 4.320 0.005 0.000 0.243 34 K C 0.431 177.046 176.600 0.026 0.000 1.047 34 K CA -0.510 55.794 56.287 0.028 0.000 0.937 34 K CB 0.406 32.929 32.500 0.038 0.000 1.225 34 K HN 0.182 nan 8.250 nan 0.000 0.506 35 Q N -0.586 119.233 119.800 0.031 0.000 2.266 35 Q HA 0.621 4.964 4.340 0.005 0.000 0.261 35 Q C -1.747 174.278 176.000 0.041 0.000 0.985 35 Q CA -0.396 55.425 55.803 0.030 0.000 0.873 35 Q CB 2.063 30.818 28.738 0.027 0.000 1.306 35 Q HN 0.640 nan 8.270 nan 0.000 0.447 36 A N 1.486 124.330 122.820 0.040 0.000 2.604 36 A HA 0.777 5.100 4.320 0.005 0.000 0.295 36 A C -1.718 175.893 177.584 0.044 0.000 1.067 36 A CA -0.527 51.541 52.037 0.051 0.000 0.683 36 A CB 1.475 20.511 19.000 0.060 0.000 1.281 36 A HN 0.460 nan 8.150 nan 0.000 0.407 37 V N 1.463 121.407 119.914 0.050 0.000 2.760 37 V HA 0.661 4.784 4.120 0.005 0.000 0.309 37 V C -0.738 175.388 176.094 0.052 0.000 1.077 37 V CA -0.596 61.730 62.300 0.044 0.000 0.910 37 V CB 1.879 33.725 31.823 0.038 0.000 1.008 37 V HN 0.908 nan 8.190 nan 0.000 0.424 38 Q N 2.534 122.362 119.800 0.046 0.000 2.356 38 Q HA 0.791 5.134 4.340 0.005 0.000 0.270 38 Q C -1.079 174.946 176.000 0.042 0.000 1.058 38 Q CA -0.238 55.595 55.803 0.050 0.000 0.802 38 Q CB 2.471 31.236 28.738 0.044 0.000 1.303 38 Q HN 1.060 nan 8.270 nan 0.000 0.444 39 S N 2.680 118.404 115.700 0.039 0.000 2.552 39 S HA 0.616 5.088 4.470 0.005 0.000 0.272 39 S C -1.433 173.169 174.600 0.004 0.000 1.150 39 S CA -0.922 57.297 58.200 0.031 0.000 0.849 39 S CB 1.876 65.094 63.200 0.029 0.000 1.113 39 S HN 0.530 nan 8.310 nan 0.000 0.458 40 Q N 0.885 120.682 119.800 -0.004 0.000 2.347 40 Q HA 0.716 5.059 4.340 0.005 0.000 0.271 40 Q C -0.991 174.923 176.000 -0.144 0.000 1.064 40 Q CA -0.787 54.940 55.803 -0.126 0.000 0.800 40 Q CB 1.818 30.446 28.738 -0.183 0.000 1.304 40 Q HN 0.917 nan 8.270 nan 0.000 0.438 41 S N 1.057 116.613 115.700 -0.240 0.000 2.578 41 S HA 0.810 5.283 4.470 0.005 0.000 0.301 41 S C -1.009 173.379 174.600 -0.355 0.000 1.091 41 S CA -0.555 57.562 58.200 -0.138 0.000 1.032 41 S CB 0.874 64.059 63.200 -0.026 0.000 1.064 41 S HN 0.515 nan 8.310 nan 0.000 0.508 42 Y N -0.236 120.083 120.300 0.032 0.000 2.406 42 Y HA 0.661 5.214 4.550 0.004 0.000 0.340 42 Y C 0.789 176.706 175.900 0.028 0.000 0.975 42 Y CA -0.699 57.420 58.100 0.032 0.000 1.056 42 Y CB 2.192 40.666 38.460 0.023 0.000 1.210 42 Y HN 1.062 nan 8.280 nan 0.000 0.448 43 G N 1.919 110.812 108.800 0.155 0.000 2.531 43 G HA2 0.423 4.385 3.960 0.005 0.000 0.313 43 G HA3 0.423 4.385 3.960 0.005 0.000 0.313 43 G C -1.934 173.023 174.900 0.095 0.000 1.238 43 G CA -1.644 43.516 45.100 0.100 0.000 0.994 43 G HN 0.417 nan 8.290 nan 0.000 0.493 44 P HA -0.031 nan 4.420 nan 0.000 0.215 44 P C 0.468 177.795 177.300 0.045 0.000 1.153 44 P CA 0.903 64.030 63.100 0.045 0.000 0.853 44 P CB 0.090 31.808 31.700 0.030 0.000 0.788 45 E N -0.382 119.844 120.200 0.043 0.000 1.996 45 E HA 0.482 4.834 4.350 0.005 0.000 0.280 45 E C 0.206 176.844 176.600 0.064 0.000 1.092 45 E CA -0.339 56.086 56.400 0.041 0.000 0.862 45 E CB 0.842 30.557 29.700 0.025 0.000 1.066 45 E HN 0.056 nan 8.360 nan 0.000 0.396 46 A N 4.062 126.931 122.820 0.082 0.000 1.975 46 A HA 0.082 4.405 4.320 0.005 0.000 0.197 46 A C 2.068 179.719 177.584 0.113 0.000 1.537 46 A CA 0.183 52.298 52.037 0.130 0.000 0.972 46 A CB -0.016 19.108 19.000 0.207 0.000 1.019 46 A HN 0.468 nan 8.150 nan 0.000 0.488 47 R N 0.645 121.193 120.500 0.080 0.000 2.070 47 R HA 0.024 4.367 4.340 0.005 0.000 0.232 47 R C 1.396 177.727 176.300 0.052 0.000 1.138 47 R CA 1.290 57.427 56.100 0.063 0.000 0.936 47 R CB -0.910 29.415 30.300 0.041 0.000 0.839 47 R HN 0.443 nan 8.270 nan 0.000 0.429 48 G N -0.894 107.930 108.800 0.040 0.000 2.474 48 G HA2 0.320 4.283 3.960 0.005 0.000 0.233 48 G HA3 0.320 4.283 3.960 0.005 0.000 0.233 48 G C 0.493 175.413 174.900 0.033 0.000 1.278 48 G CA 0.040 45.157 45.100 0.029 0.000 0.861 48 G HN 0.737 nan 8.290 nan 0.000 0.567 49 G N 0.650 109.465 108.800 0.025 0.000 2.588 49 G HA2 0.262 4.225 3.960 0.005 0.000 0.273 49 G HA3 0.262 4.225 3.960 0.005 0.000 0.273 49 G C 0.484 175.412 174.900 0.047 0.000 1.211 49 G CA 1.266 46.381 45.100 0.025 0.000 0.958 49 G HN 2.288 nan 8.290 nan 0.000 0.543 50 A N -1.512 121.353 122.820 0.075 0.000 2.548 50 A HA 0.978 5.300 4.320 0.005 0.000 0.282 50 A C -0.005 177.643 177.584 0.108 0.000 1.288 50 A CA 0.991 53.090 52.037 0.104 0.000 0.748 50 A CB 1.283 20.382 19.000 0.166 0.000 1.339 50 A HN 2.234 nan 8.150 nan 0.000 0.475 51 S N -0.222 115.525 115.700 0.078 0.000 2.541 51 S HA 0.639 5.112 4.470 0.005 0.000 0.280 51 S C -1.383 173.153 174.600 -0.107 0.000 1.112 51 S CA -0.596 57.607 58.200 0.004 0.000 0.925 51 S CB 1.295 64.497 63.200 0.003 0.000 1.067 51 S HN 0.809 nan 8.310 nan 0.000 0.479 52 K N 2.478 122.751 120.400 -0.212 0.000 2.443 52 K HA 0.546 4.869 4.320 0.005 0.000 0.252 52 K C -1.210 175.256 176.600 -0.224 0.000 0.933 52 K CA -0.396 55.670 56.287 -0.367 0.000 0.792 52 K CB 1.713 33.732 32.500 -0.802 0.000 1.185 52 K HN 0.787 nan 8.250 nan 0.000 0.425 53 S N 2.143 117.776 115.700 -0.113 0.000 2.600 53 S HA 0.569 5.042 4.470 0.005 0.000 0.300 53 S C -0.707 173.930 174.600 0.061 0.000 1.087 53 S CA -0.785 57.400 58.200 -0.026 0.000 0.965 53 S CB 2.353 65.559 63.200 0.011 0.000 1.089 53 S HN 0.654 nan 8.310 nan 0.000 0.496 54 E N 0.737 120.976 120.200 0.066 0.000 2.343 54 E HA 0.631 4.984 4.350 0.005 0.000 0.270 54 E C -1.883 174.794 176.600 0.128 0.000 0.895 54 E CA -0.900 55.547 56.400 0.078 0.000 0.767 54 E CB 2.278 31.980 29.700 0.003 0.000 1.248 54 E HN 0.562 nan 8.360 nan 0.000 0.440 55 V N 4.186 124.192 119.914 0.153 0.000 2.760 55 V HA 0.517 4.640 4.120 0.005 0.000 0.309 55 V C -0.318 175.848 176.094 0.120 0.000 1.077 55 V CA -0.707 61.688 62.300 0.158 0.000 0.910 55 V CB 1.833 33.809 31.823 0.254 0.000 1.008 55 V HN 0.609 nan 8.190 nan 0.000 0.424 56 I N 4.995 125.625 120.570 0.099 0.000 2.466 56 I HA 0.563 4.736 4.170 0.005 0.000 0.289 56 I C -1.069 175.107 176.117 0.099 0.000 1.026 56 I CA -0.461 60.895 61.300 0.093 0.000 1.078 56 I CB 2.157 40.193 38.000 0.059 0.000 1.249 56 I HN 0.433 nan 8.210 nan 0.000 0.429 57 I N 5.186 125.829 120.570 0.122 0.000 2.436 57 I HA 0.340 4.513 4.170 0.005 0.000 0.289 57 I C -0.022 176.153 176.117 0.096 0.000 1.010 57 I CA -0.113 61.250 61.300 0.104 0.000 1.098 57 I CB 2.112 40.176 38.000 0.107 0.000 1.266 57 I HN 0.621 nan 8.210 nan 0.000 0.434 58 S N 1.969 117.710 115.700 0.069 0.000 2.600 58 S HA 0.543 5.016 4.470 0.005 0.000 0.300 58 S C 0.506 175.134 174.600 0.046 0.000 1.087 58 S CA -0.000 58.235 58.200 0.059 0.000 0.965 58 S CB 1.642 64.870 63.200 0.047 0.000 1.089 58 S HN 0.665 nan 8.310 nan 0.000 0.496 59 D N 0.351 120.776 120.400 0.042 0.000 2.310 59 D HA 0.389 5.032 4.640 0.005 0.000 0.212 59 D C 0.934 177.250 176.300 0.026 0.000 0.965 59 D CA 0.927 54.947 54.000 0.032 0.000 0.879 59 D CB -0.407 40.411 40.800 0.030 0.000 0.921 59 D HN 1.174 nan 8.370 nan 0.000 0.510 70 C N -1.080 118.164 119.300 -0.093 0.000 2.574 70 C HA 0.460 4.922 4.460 0.005 0.000 0.335 70 C C 0.881 175.741 174.990 -0.216 0.000 1.493 70 C CA 0.139 59.062 59.018 -0.159 0.000 2.217 70 C CB -0.047 27.598 27.740 -0.159 0.000 2.056 70 C HN 0.953 nan 8.230 nan 0.000 0.607 71 D N 0.194 120.367 120.400 -0.378 0.000 2.380 71 D HA 0.415 5.058 4.640 0.005 0.000 0.212 71 D C 0.485 176.625 176.300 -0.267 0.000 1.021 71 D CA 0.979 54.699 54.000 -0.467 0.000 0.884 71 D CB 0.194 40.292 40.800 -1.170 0.000 1.001 71 D HN 0.946 nan 8.370 nan 0.000 0.506 72 A N 0.500 123.188 122.820 -0.220 0.000 2.486 72 A HA 0.686 5.009 4.320 0.005 0.000 0.300 72 A C -1.932 175.535 177.584 -0.196 0.000 1.048 72 A CA -0.643 51.325 52.037 -0.114 0.000 0.696 72 A CB 1.424 20.439 19.000 0.026 0.000 1.278 72 A HN 0.093 nan 8.150 nan 0.000 0.405 73 L N 2.132 123.238 121.223 -0.194 0.000 2.438 73 L HA 0.795 5.137 4.340 0.005 0.000 0.270 73 L C -1.626 175.117 176.870 -0.212 0.000 0.972 73 L CA -0.572 54.130 54.840 -0.231 0.000 0.831 73 L CB 1.826 43.763 42.059 -0.203 0.000 1.273 73 L HN 0.769 nan 8.230 nan 0.000 0.405 74 L N 5.329 126.407 121.223 -0.243 0.000 2.282 74 L HA 0.925 5.267 4.340 0.005 0.000 0.288 74 L C -0.619 176.186 176.870 -0.108 0.000 1.033 74 L CA -0.010 54.740 54.840 -0.150 0.000 0.807 74 L CB 1.418 43.419 42.059 -0.097 0.000 1.209 74 L HN 0.800 nan 8.230 nan 0.000 0.423 75 A N 5.817 128.587 122.820 -0.083 0.000 2.310 75 A HA 0.507 4.830 4.320 0.005 0.000 0.304 75 A C 0.392 177.947 177.584 -0.049 0.000 1.231 75 A CA -0.513 51.495 52.037 -0.049 0.000 0.799 75 A CB 0.558 19.536 19.000 -0.036 0.000 1.162 75 A HN 0.930 nan 8.150 nan 0.000 0.486 76 L N 1.541 122.745 121.223 -0.032 0.000 2.341 76 L HA 0.068 4.410 4.340 0.005 0.000 0.214 76 L C 1.463 178.314 176.870 -0.030 0.000 1.115 76 L CA 1.371 56.187 54.840 -0.040 0.000 0.820 76 L CB -0.101 41.943 42.059 -0.026 0.000 0.944 76 L HN 0.855 nan 8.230 nan 0.000 0.452 77 T N -5.548 109.000 114.554 -0.010 0.000 2.930 77 T HA 0.213 4.566 4.350 0.005 0.000 0.290 77 T C 0.290 174.990 174.700 -0.000 0.000 1.052 77 T CA -0.684 61.414 62.100 -0.004 0.000 1.017 77 T CB 2.262 71.135 68.868 0.009 0.000 1.137 77 T HN -0.162 nan 8.240 nan 0.000 0.511 78 Q N 0.108 119.906 119.800 -0.003 0.000 2.245 78 Q HA 0.015 4.358 4.340 0.005 0.000 0.201 78 Q C 1.765 177.764 176.000 -0.001 0.000 0.955 78 Q CA 1.582 57.383 55.803 -0.005 0.000 0.870 78 Q CB -0.260 28.474 28.738 -0.007 0.000 0.945 78 Q HN 0.845 nan 8.270 nan 0.000 0.461 79 E N -0.123 120.080 120.200 0.005 0.000 2.028 79 E HA -0.138 4.215 4.350 0.005 0.000 0.191 79 E C 1.955 178.562 176.600 0.011 0.000 0.988 79 E CA 0.974 57.375 56.400 0.001 0.000 0.799 79 E CB -0.298 29.407 29.700 0.007 0.000 0.755 79 E HN 0.464 nan 8.360 nan 0.000 0.447 80 A N 1.132 123.992 122.820 0.067 0.000 1.940 80 A HA -0.226 4.096 4.320 0.005 0.000 0.219 80 A C 2.376 180.059 177.584 0.165 0.000 1.176 80 A CA 1.385 53.536 52.037 0.190 0.000 0.631 80 A CB -1.086 18.026 19.000 0.187 0.000 0.814 80 A HN 0.478 nan 8.150 nan 0.000 0.446 81 C N -0.403 118.931 119.300 0.057 0.000 2.432 81 C HA -0.059 4.404 4.460 0.005 0.000 0.280 81 C C 2.013 176.993 174.990 -0.016 0.000 1.353 81 C CA 1.260 60.285 59.018 0.011 0.000 1.766 81 C CB -1.318 26.414 27.740 -0.015 0.000 1.924 81 C HN 0.614 nan 8.230 nan 0.000 0.509 82 D N 0.596 120.978 120.400 -0.028 0.000 2.162 82 D HA 0.037 4.680 4.640 0.005 0.000 0.203 82 D C 2.534 178.767 176.300 -0.112 0.000 0.967 82 D CA 1.857 55.824 54.000 -0.054 0.000 0.840 82 D CB -0.278 40.494 40.800 -0.048 0.000 0.972 82 D HN 0.669 nan 8.370 nan 0.000 0.482 83 K N 0.559 120.841 120.400 -0.195 0.000 2.007 83 K HA -0.087 4.235 4.320 0.005 0.000 0.206 83 K C 1.847 178.157 176.600 -0.484 0.000 1.047 83 K CA 1.065 57.083 56.287 -0.449 0.000 0.937 83 K CB -1.303 30.715 32.500 -0.804 0.000 0.718 83 K HN 0.288 nan 8.250 nan 0.000 0.438 84 Y N 1.165 121.427 120.300 -0.062 0.000 2.458 84 Y HA 0.069 4.621 4.550 0.004 0.000 0.256 84 Y C 2.733 178.569 175.900 -0.107 0.000 1.159 84 Y CA 0.303 58.356 58.100 -0.078 0.000 1.261 84 Y CB 0.103 38.512 38.460 -0.085 0.000 1.119 84 Y HN 0.335 nan 8.280 nan 0.000 0.524 85 S N 0.405 116.095 115.700 -0.017 0.000 2.370 85 S HA -0.283 4.189 4.470 0.005 0.000 0.226 85 S C 2.333 176.894 174.600 -0.064 0.000 1.033 85 S CA 1.053 59.184 58.200 -0.114 0.000 1.011 85 S CB -0.786 62.356 63.200 -0.096 0.000 0.852 85 S HN 0.392 nan 8.310 nan 0.000 0.457 86 A N 2.557 125.376 122.820 -0.002 0.000 1.940 86 A HA -0.177 4.146 4.320 0.005 0.000 0.219 86 A C 1.935 179.543 177.584 0.038 0.000 1.176 86 A CA 2.045 54.106 52.037 0.039 0.000 0.631 86 A CB -1.323 17.683 19.000 0.009 0.000 0.814 86 A HN 0.744 nan 8.150 nan 0.000 0.446 87 D N -0.893 119.518 120.400 0.019 0.000 2.182 87 D HA -0.106 4.536 4.640 0.005 0.000 0.201 87 D C 0.847 177.149 176.300 0.003 0.000 0.986 87 D CA 0.536 54.549 54.000 0.022 0.000 0.847 87 D CB -0.320 40.513 40.800 0.055 0.000 0.942 87 D HN 0.286 nan 8.370 nan 0.000 0.467 88 L N 1.427 122.633 121.223 -0.028 0.000 2.490 88 L HA 0.139 4.482 4.340 0.005 0.000 0.274 88 L C 0.267 177.186 176.870 0.081 0.000 1.201 88 L CA 0.101 54.913 54.840 -0.046 0.000 0.869 88 L CB 0.245 42.172 42.059 -0.220 0.000 1.123 88 L HN -0.044 nan 8.230 nan 0.000 0.484 89 K N 2.869 123.295 120.400 0.043 0.000 2.188 89 K HA 0.012 4.335 4.320 0.005 0.000 0.246 89 K C -0.031 176.646 176.600 0.127 0.000 1.026 89 K CA -0.177 56.144 56.287 0.057 0.000 0.871 89 K CB 0.249 32.744 32.500 -0.008 0.000 1.042 89 K HN 0.677 nan 8.250 nan 0.000 0.509 90 E N 0.262 120.495 120.200 0.055 0.000 2.290 90 E HA 0.020 4.373 4.350 0.005 0.000 0.277 90 E C 0.280 176.893 176.600 0.021 0.000 1.035 90 E CA 0.491 56.899 56.400 0.013 0.000 0.873 90 E CB 0.304 29.991 29.700 -0.021 0.000 1.029 90 E HN 0.765 nan 8.360 nan 0.000 0.419 91 G N 3.317 112.127 108.800 0.017 0.000 2.155 91 G HA2 -0.267 3.696 3.960 0.005 0.000 0.257 91 G HA3 -0.267 3.696 3.960 0.005 0.000 0.257 91 G C 0.460 175.403 174.900 0.072 0.000 0.983 91 G CA 0.108 45.228 45.100 0.032 0.000 0.676 91 G HN 0.784 nan 8.290 nan 0.000 0.528 92 G N -0.802 108.068 108.800 0.118 0.000 2.467 92 G HA2 0.580 4.543 3.960 0.005 0.000 0.257 92 G HA3 0.580 4.543 3.960 0.005 0.000 0.257 92 G C 0.509 175.458 174.900 0.082 0.000 1.227 92 G CA 0.087 45.233 45.100 0.077 0.000 0.835 92 G HN 0.956 nan 8.290 nan 0.000 0.556 93 V N 1.898 121.842 119.914 0.050 0.000 2.617 93 V HA 0.161 4.284 4.120 0.005 0.000 0.304 93 V C 0.313 176.400 176.094 -0.012 0.000 1.040 93 V CA 0.237 62.561 62.300 0.041 0.000 1.149 93 V CB 0.656 32.520 31.823 0.067 0.000 0.914 93 V HN 0.619 nan 8.190 nan 0.000 0.487 94 L N 6.615 127.830 121.223 -0.014 0.000 2.464 94 L HA 0.794 5.137 4.340 0.005 0.000 0.266 94 L C -1.214 175.628 176.870 -0.048 0.000 0.965 94 L CA -0.535 54.260 54.840 -0.074 0.000 0.833 94 L CB 1.862 43.847 42.059 -0.123 0.000 1.296 94 L HN 0.603 nan 8.230 nan 0.000 0.405 95 L N 6.904 128.084 121.223 -0.073 0.000 2.406 95 L HA 0.879 5.222 4.340 0.005 0.000 0.272 95 L C -1.412 175.403 176.870 -0.092 0.000 0.980 95 L CA -0.424 54.382 54.840 -0.058 0.000 0.831 95 L CB 1.945 43.978 42.059 -0.043 0.000 1.253 95 L HN 0.552 nan 8.230 nan 0.000 0.406 96 V N 0.628 120.482 119.914 -0.099 0.000 2.962 96 V HA 0.613 4.736 4.120 0.005 0.000 0.313 96 V C -0.668 175.318 176.094 -0.180 0.000 1.099 96 V CA -0.729 61.502 62.300 -0.116 0.000 0.971 96 V CB 1.917 33.695 31.823 -0.075 0.000 1.028 96 V HN 0.812 nan 8.190 nan 0.000 0.430 97 D N 2.445 122.741 120.400 -0.173 0.000 2.338 97 D HA 0.118 4.761 4.640 0.005 0.000 0.255 97 D C 1.399 177.631 176.300 -0.114 0.000 1.237 97 D CA 0.671 54.552 54.000 -0.199 0.000 0.883 97 D CB 1.758 42.466 40.800 -0.153 0.000 1.087 97 D HN 0.921 nan 8.370 nan 0.000 0.485 98 S N 2.672 118.313 115.700 -0.097 0.000 2.584 98 S HA -0.137 4.336 4.470 0.005 0.000 0.240 98 S C 0.805 175.394 174.600 -0.018 0.000 0.975 98 S CA 0.499 58.681 58.200 -0.030 0.000 0.949 98 S CB 0.238 63.446 63.200 0.014 0.000 0.761 98 S HN 0.428 nan 8.310 nan 0.000 0.536 99 D N 1.173 121.555 120.400 -0.029 0.000 2.269 99 D HA 0.183 4.825 4.640 0.005 0.000 0.220 99 D C 1.611 177.901 176.300 -0.017 0.000 0.962 99 D CA 0.436 54.427 54.000 -0.015 0.000 0.884 99 D CB -0.304 40.489 40.800 -0.013 0.000 1.023 99 D HN 0.310 nan 8.370 nan 0.000 0.484 100 L N 0.421 121.628 121.223 -0.027 0.000 2.249 100 L HA 0.061 4.403 4.340 0.005 0.000 0.207 100 L C 0.809 177.667 176.870 -0.019 0.000 1.090 100 L CA 0.648 55.476 54.840 -0.021 0.000 0.802 100 L CB 0.151 42.196 42.059 -0.024 0.000 0.947 100 L HN -0.186 nan 8.230 nan 0.000 0.453 101 V N 0.592 120.490 119.914 -0.026 0.000 2.221 101 V HA 0.108 4.231 4.120 0.005 0.000 0.258 101 V C 0.947 177.034 176.094 -0.012 0.000 1.179 101 V CA 0.410 62.698 62.300 -0.021 0.000 1.022 101 V CB -0.463 31.342 31.823 -0.030 0.000 1.228 101 V HN 0.423 nan 8.190 nan 0.000 0.487 102 T N -1.116 113.434 114.554 -0.006 0.000 3.186 102 T HA 0.380 4.733 4.350 0.005 0.000 0.257 102 T C 0.477 175.179 174.700 0.002 0.000 1.029 102 T CA 0.305 62.405 62.100 -0.001 0.000 0.916 102 T CB -0.061 68.808 68.868 0.000 0.000 1.041 102 T HN 0.628 nan 8.240 nan 0.000 0.562 103 K N 1.405 121.806 120.400 0.002 0.000 2.716 103 K HA 0.630 4.953 4.320 0.005 0.000 0.249 103 K C -0.820 175.786 176.600 0.010 0.000 1.004 103 K CA -0.881 55.409 56.287 0.006 0.000 0.968 103 K CB 0.121 32.623 32.500 0.003 0.000 1.214 103 K HN 0.287 nan 8.250 nan 0.000 0.476 104 L N 1.565 122.800 121.223 0.019 0.000 2.350 104 L HA 0.655 4.998 4.340 0.005 0.000 0.275 104 L C -2.005 174.895 176.870 0.049 0.000 1.099 104 L CA -1.791 53.069 54.840 0.033 0.000 0.808 104 L CB 0.415 42.501 42.059 0.045 0.000 1.149 104 L HN 0.426 nan 8.230 nan 0.000 0.442 105 P HA 0.309 nan 4.420 nan 0.000 0.278 105 P C -2.523 174.875 177.300 0.162 0.000 1.238 105 P CA -1.162 61.999 63.100 0.102 0.000 0.794 105 P CB -0.137 31.625 31.700 0.103 0.000 0.955 106 P HA 0.406 nan 4.420 nan 0.000 0.276 106 P C -0.313 176.995 177.300 0.014 0.000 1.235 106 P CA 0.144 63.273 63.100 0.048 0.000 0.772 106 P CB 0.862 32.569 31.700 0.012 0.000 0.871 107 G N 1.525 110.197 108.800 -0.214 0.000 2.402 107 G HA2 -0.001 3.962 3.960 0.005 0.000 0.301 107 G HA3 -0.001 3.962 3.960 0.005 0.000 0.301 107 G C -1.110 173.199 174.900 -0.986 0.000 1.615 107 G CA -0.951 43.675 45.100 -0.790 0.000 0.889 107 G HN 0.521 nan 8.290 nan 0.000 0.647 108 N N 0.618 118.841 118.700 -0.794 0.000 3.193 108 N HA 0.300 5.043 4.740 0.005 0.000 0.312 108 N C -0.625 174.668 175.510 -0.363 0.000 1.261 108 N CA -0.145 52.647 53.050 -0.430 0.000 1.208 108 N CB -0.142 38.200 38.487 -0.240 0.000 1.471 108 N HN 0.378 nan 8.380 nan 0.000 0.548 109 Y N -0.092 120.202 120.300 -0.010 0.000 2.323 109 Y HA 0.238 4.790 4.550 0.005 0.000 0.331 109 Y C 0.514 176.410 175.900 -0.007 0.000 1.092 109 Y CA -1.063 57.030 58.100 -0.011 0.000 1.150 109 Y CB 0.772 39.224 38.460 -0.013 0.000 1.200 109 Y HN 0.114 nan 8.280 nan 0.000 0.472 110 Q N 2.461 122.351 119.800 0.150 0.000 2.348 110 Q HA 0.224 4.567 4.340 0.005 0.000 0.251 110 Q C -0.618 175.431 176.000 0.081 0.000 1.113 110 Q CA 0.075 55.929 55.803 0.085 0.000 0.902 110 Q CB 0.317 29.092 28.738 0.061 0.000 1.333 110 Q HN 0.658 nan 8.270 nan 0.000 0.457 111 T N 2.144 116.742 114.554 0.072 0.000 2.824 111 T HA 0.414 4.766 4.350 0.005 0.000 0.280 111 T C -0.200 174.528 174.700 0.046 0.000 0.995 111 T CA -0.471 61.665 62.100 0.060 0.000 1.009 111 T CB 1.430 70.342 68.868 0.074 0.000 0.955 111 T HN 0.315 nan 8.240 nan 0.000 0.452 112 T N 2.395 116.976 114.554 0.045 0.000 2.812 112 T HA 0.724 5.077 4.350 0.005 0.000 0.282 112 T C -0.747 174.006 174.700 0.089 0.000 0.990 112 T CA -0.717 61.428 62.100 0.076 0.000 0.960 112 T CB 1.434 70.356 68.868 0.090 0.000 0.948 112 T HN 0.737 nan 8.240 nan 0.000 0.438 113 A N 3.542 126.439 122.820 0.128 0.000 2.414 113 A HA 0.863 5.186 4.320 0.005 0.000 0.286 113 A C -0.901 176.798 177.584 0.192 0.000 1.073 113 A CA -0.873 51.212 52.037 0.080 0.000 0.727 113 A CB 0.594 19.614 19.000 0.034 0.000 1.215 113 A HN 0.850 nan 8.150 nan 0.000 0.430 114 F N 0.835 120.777 119.950 -0.013 0.000 2.950 114 F HA 0.629 5.158 4.527 0.003 0.000 0.327 114 F C -0.180 175.617 175.800 -0.005 0.000 1.197 114 F CA -1.267 56.726 58.000 -0.010 0.000 0.954 114 F CB 1.026 40.017 39.000 -0.015 0.000 1.442 114 F HN 0.352 nan 8.300 nan 0.000 0.509 115 N N 1.771 120.575 118.700 0.173 0.000 3.050 115 N HA 0.127 4.870 4.740 0.005 0.000 0.289 115 N C 0.521 176.014 175.510 -0.030 0.000 1.209 115 N CA 0.025 53.096 53.050 0.036 0.000 1.154 115 N CB 0.028 38.575 38.487 0.100 0.000 1.444 115 N HN 0.851 nan 8.380 nan 0.000 0.529 116 I N 0.553 120.902 120.570 -0.368 0.000 2.142 116 I HA -0.290 3.883 4.170 0.005 0.000 0.240 116 I C 1.723 177.797 176.117 -0.072 0.000 1.078 116 I CA 1.132 62.243 61.300 -0.315 0.000 1.343 116 I CB -0.109 37.638 38.000 -0.421 0.000 1.046 116 I HN 0.241 nan 8.210 nan 0.000 0.405 117 I N 0.819 121.346 120.570 -0.072 0.000 2.142 117 I HA -0.308 3.865 4.170 0.005 0.000 0.240 117 I C 2.194 178.316 176.117 0.008 0.000 1.078 117 I CA 1.851 63.137 61.300 -0.024 0.000 1.343 117 I CB -0.675 37.308 38.000 -0.027 0.000 1.046 117 I HN 0.210 nan 8.210 nan 0.000 0.405 118 N N -0.498 118.211 118.700 0.014 0.000 2.223 118 N HA -0.173 4.570 4.740 0.005 0.000 0.185 118 N C 1.623 177.169 175.510 0.059 0.000 1.016 118 N CA 1.560 54.631 53.050 0.035 0.000 0.863 118 N CB -0.043 38.466 38.487 0.036 0.000 0.983 118 N HN 0.387 nan 8.380 nan 0.000 0.429 119 T N 0.472 115.079 114.554 0.089 0.000 2.788 119 T HA -0.107 4.246 4.350 0.005 0.000 0.268 119 T C 1.947 176.698 174.700 0.085 0.000 1.044 119 T CA 1.207 63.376 62.100 0.115 0.000 1.139 119 T CB -0.136 68.855 68.868 0.204 0.000 0.867 119 T HN 0.325 nan 8.240 nan 0.000 0.454 120 A N 1.586 124.447 122.820 0.068 0.000 1.840 120 A HA 0.006 4.329 4.320 0.005 0.000 0.214 120 A C 2.228 179.842 177.584 0.050 0.000 1.198 120 A CA 1.532 53.603 52.037 0.058 0.000 0.608 120 A CB -0.475 18.549 19.000 0.041 0.000 0.839 120 A HN 0.414 nan 8.150 nan 0.000 0.443 121 K N -0.175 120.249 120.400 0.039 0.000 2.097 121 K HA -0.122 4.201 4.320 0.005 0.000 0.205 121 K C 1.503 178.126 176.600 0.038 0.000 1.050 121 K CA 1.747 58.055 56.287 0.035 0.000 0.938 121 K CB -0.261 32.254 32.500 0.026 0.000 0.718 121 K HN 0.659 nan 8.250 nan 0.000 0.442 122 N N -0.408 118.317 118.700 0.041 0.000 2.402 122 N HA -0.043 4.699 4.740 0.005 0.000 0.174 122 N C 0.770 176.305 175.510 0.040 0.000 1.027 122 N CA 0.579 53.652 53.050 0.038 0.000 0.891 122 N CB 0.307 38.816 38.487 0.037 0.000 1.016 122 N HN 0.139 nan 8.380 nan 0.000 0.439 123 D N 0.057 120.485 120.400 0.048 0.000 2.338 123 D HA 0.050 4.692 4.640 0.005 0.000 0.224 123 D C 1.939 178.268 176.300 0.049 0.000 0.967 123 D CA 0.580 54.608 54.000 0.046 0.000 0.896 123 D CB 0.076 40.907 40.800 0.051 0.000 1.028 123 D HN -0.028 nan 8.370 nan 0.000 0.493 124 V N -0.343 119.605 119.914 0.058 0.000 2.725 124 V HA 0.264 4.387 4.120 0.005 0.000 0.247 124 V C 1.902 178.036 176.094 0.066 0.000 1.058 124 V CA 1.364 63.703 62.300 0.064 0.000 1.080 124 V CB 0.250 32.119 31.823 0.076 0.000 0.713 124 V HN 0.426 nan 8.190 nan 0.000 0.465 125 G N 0.058 108.894 108.800 0.061 0.000 2.253 125 G HA2 -0.154 3.809 3.960 0.005 0.000 0.209 125 G HA3 -0.154 3.809 3.960 0.005 0.000 0.209 125 G C 0.233 175.176 174.900 0.071 0.000 0.997 125 G CA -0.349 44.788 45.100 0.062 0.000 0.640 125 G HN 0.290 nan 8.290 nan 0.000 0.496 126 R N 0.770 121.316 120.500 0.077 0.000 2.388 126 R HA 0.442 4.785 4.340 0.005 0.000 0.314 126 R C 0.698 177.019 176.300 0.035 0.000 0.959 126 R CA -0.357 55.782 56.100 0.065 0.000 0.851 126 R CB 1.366 31.721 30.300 0.092 0.000 1.168 126 R HN 0.514 nan 8.270 nan 0.000 0.472 127 E N 3.267 123.480 120.200 0.022 0.000 2.204 127 E HA -0.130 4.222 4.350 0.005 0.000 0.195 127 E C 1.247 177.844 176.600 -0.006 0.000 0.990 127 E CA 0.976 57.383 56.400 0.011 0.000 0.821 127 E CB 0.214 29.919 29.700 0.008 0.000 0.750 127 E HN 0.684 nan 8.360 nan 0.000 0.477 128 I N -1.935 118.620 120.570 -0.024 0.000 3.646 128 I HA 0.024 4.197 4.170 0.005 0.000 0.301 128 I C 0.627 176.709 176.117 -0.059 0.000 1.276 128 I CA 0.181 61.451 61.300 -0.050 0.000 1.254 128 I CB 0.477 38.425 38.000 -0.086 0.000 1.020 128 I HN -0.107 nan 8.210 nan 0.000 0.473 129 V N 1.144 121.040 119.914 -0.030 0.000 3.376 129 V HA 0.327 4.450 4.120 0.005 0.000 0.313 129 V C 2.525 178.627 176.094 0.013 0.000 1.393 129 V CA 0.694 62.986 62.300 -0.013 0.000 1.125 129 V CB -0.035 31.797 31.823 0.015 0.000 1.037 129 V HN 0.480 nan 8.190 nan 0.000 0.440 130 A N 2.726 125.549 122.820 0.005 0.000 1.917 130 A HA -0.271 4.052 4.320 0.005 0.000 0.219 130 A C 2.198 179.789 177.584 0.012 0.000 1.182 130 A CA 2.383 54.425 52.037 0.008 0.000 0.633 130 A CB -0.612 18.383 19.000 -0.008 0.000 0.819 130 A HN 0.739 nan 8.150 nan 0.000 0.448 131 N N 0.661 119.361 118.700 -0.000 0.000 2.149 131 N HA -0.175 4.568 4.740 0.005 0.000 0.188 131 N C 1.313 176.837 175.510 0.023 0.000 1.019 131 N CA 2.000 55.048 53.050 -0.003 0.000 0.857 131 N CB -0.643 37.818 38.487 -0.042 0.000 0.997 131 N HN 0.414 nan 8.380 nan 0.000 0.426 132 I N 0.784 121.380 120.570 0.043 0.000 2.353 132 I HA -0.060 4.112 4.170 0.005 0.000 0.248 132 I C 2.380 178.579 176.117 0.138 0.000 1.119 132 I CA 0.259 61.622 61.300 0.105 0.000 1.417 132 I CB -1.187 36.879 38.000 0.110 0.000 1.078 132 I HN -0.043 nan 8.210 nan 0.000 0.421 133 V N 1.711 121.687 119.914 0.104 0.000 2.287 133 V HA -0.287 3.836 4.120 0.005 0.000 0.248 133 V C 2.888 179.047 176.094 0.109 0.000 1.053 133 V CA 1.969 64.335 62.300 0.111 0.000 1.027 133 V CB -1.261 30.629 31.823 0.112 0.000 0.646 133 V HN 0.453 nan 8.190 nan 0.000 0.447 134 A N -0.136 122.733 122.820 0.081 0.000 1.877 134 A HA -0.215 4.108 4.320 0.005 0.000 0.216 134 A C 2.178 179.851 177.584 0.148 0.000 1.186 134 A CA 2.147 54.236 52.037 0.087 0.000 0.620 134 A CB -0.669 18.381 19.000 0.083 0.000 0.822 134 A HN 0.452 nan 8.150 nan 0.000 0.443 135 L N 0.282 121.603 121.223 0.162 0.000 2.079 135 L HA -0.089 4.254 4.340 0.005 0.000 0.210 135 L C 2.344 179.317 176.870 0.171 0.000 1.081 135 L CA 2.389 57.358 54.840 0.215 0.000 0.752 135 L CB -1.144 41.025 42.059 0.183 0.000 0.896 135 L HN 0.311 nan 8.230 nan 0.000 0.433 136 G N -0.832 107.963 108.800 -0.008 0.000 2.404 136 G HA2 -0.052 3.911 3.960 0.005 0.000 0.215 136 G HA3 -0.052 3.911 3.960 0.005 0.000 0.215 136 G C 0.935 175.743 174.900 -0.153 0.000 1.174 136 G CA 0.602 45.407 45.100 -0.492 0.000 0.780 136 G HN 0.731 nan 8.290 nan 0.000 0.537 140 A N 0.464 123.236 122.820 -0.080 0.000 1.930 140 A HA -0.001 4.321 4.320 0.005 0.000 0.217 140 A C 1.943 179.383 177.584 -0.241 0.000 1.175 140 A CA 2.112 53.859 52.037 -0.484 0.000 0.627 140 A CB -0.287 17.958 19.000 -1.257 0.000 0.815 140 A HN 0.503 nan 8.150 nan 0.000 0.443 141 L N -0.589 120.546 121.223 -0.148 0.000 2.022 141 L HA -0.097 4.246 4.340 0.005 0.000 0.204 141 L C 3.032 179.873 176.870 -0.048 0.000 1.076 141 L CA 1.743 56.533 54.840 -0.083 0.000 0.749 141 L CB -1.390 40.643 42.059 -0.042 0.000 0.903 141 L HN 0.548 nan 8.230 nan 0.000 0.439 142 T N -1.906 112.622 114.554 -0.043 0.000 2.708 142 T HA -0.086 4.267 4.350 0.005 0.000 0.266 142 T C 1.557 176.153 174.700 -0.173 0.000 1.037 142 T CA 0.809 62.836 62.100 -0.121 0.000 1.146 142 T CB -0.953 67.791 68.868 -0.206 0.000 0.865 142 T HN 0.536 nan 8.240 nan 0.000 0.435 143 G N 0.325 109.068 108.800 -0.094 0.000 2.273 143 G HA2 -0.233 3.730 3.960 0.005 0.000 0.280 143 G HA3 -0.233 3.730 3.960 0.005 0.000 0.280 143 G C 0.704 175.535 174.900 -0.113 0.000 1.047 143 G CA 0.393 45.461 45.100 -0.054 0.000 0.869 143 G HN 0.748 nan 8.290 nan 0.000 0.502 144 V N -0.885 118.921 119.914 -0.180 0.000 2.788 144 V HA 0.347 4.470 4.120 0.005 0.000 0.251 144 V C 1.472 177.531 176.094 -0.059 0.000 1.068 144 V CA 2.036 64.208 62.300 -0.214 0.000 1.090 144 V CB 0.420 32.028 31.823 -0.360 0.000 0.710 144 V HN 1.212 nan 8.190 nan 0.000 0.467 145 V N -1.053 118.863 119.914 0.003 0.000 2.914 145 V HA 0.761 4.884 4.120 0.005 0.000 0.314 145 V C -0.020 176.114 176.094 0.067 0.000 1.084 145 V CA -0.307 62.020 62.300 0.046 0.000 0.963 145 V CB 1.389 33.256 31.823 0.074 0.000 1.025 145 V HN 0.336 nan 8.190 nan 0.000 0.432 146 S N 1.485 117.220 115.700 0.058 0.000 2.584 146 S HA 0.219 4.692 4.470 0.005 0.000 0.270 146 S C 0.912 175.551 174.600 0.065 0.000 1.346 146 S CA 0.453 58.687 58.200 0.056 0.000 1.018 146 S CB 0.878 64.099 63.200 0.035 0.000 0.899 146 S HN 1.054 nan 8.310 nan 0.000 0.542 147 K N 0.924 121.358 120.400 0.056 0.000 2.026 147 K HA -0.150 4.173 4.320 0.005 0.000 0.208 147 K C 2.135 178.713 176.600 -0.037 0.000 1.048 147 K CA 1.714 58.026 56.287 0.042 0.000 0.929 147 K CB -0.309 32.124 32.500 -0.111 0.000 0.713 147 K HN 0.832 nan 8.250 nan 0.000 0.439 148 E N -0.442 119.716 120.200 -0.069 0.000 2.153 148 E HA -0.178 4.175 4.350 0.005 0.000 0.194 148 E C 1.727 178.212 176.600 -0.191 0.000 0.988 148 E CA 0.952 57.277 56.400 -0.125 0.000 0.811 148 E CB -0.040 29.614 29.700 -0.076 0.000 0.746 148 E HN 0.460 nan 8.360 nan 0.000 0.466 149 A N 0.924 123.671 122.820 -0.121 0.000 1.898 149 A HA -0.092 4.231 4.320 0.005 0.000 0.216 149 A C 2.337 179.749 177.584 -0.287 0.000 1.181 149 A CA 1.633 53.576 52.037 -0.156 0.000 0.620 149 A CB -0.647 18.375 19.000 0.038 0.000 0.819 149 A HN 0.358 nan 8.150 nan 0.000 0.442 150 A N -0.314 122.405 122.820 -0.168 0.000 1.898 150 A HA -0.147 4.176 4.320 0.005 0.000 0.216 150 A C 1.911 179.161 177.584 -0.556 0.000 1.181 150 A CA 1.632 53.550 52.037 -0.197 0.000 0.620 150 A CB -0.532 18.532 19.000 0.106 0.000 0.819 150 A HN 0.615 nan 8.150 nan 0.000 0.442 151 E N -0.209 119.573 120.200 -0.697 0.000 2.118 151 E HA -0.198 4.155 4.350 0.005 0.000 0.195 151 E C 2.065 178.340 176.600 -0.543 0.000 0.992 151 E CA 1.458 57.380 56.400 -0.796 0.000 0.804 151 E CB -0.097 29.284 29.700 -0.532 0.000 0.741 151 E HN 0.583 nan 8.360 nan 0.000 0.458 152 K N 0.118 120.185 120.400 -0.555 0.000 2.062 152 K HA -0.031 4.292 4.320 0.005 0.000 0.205 152 K C 2.198 178.406 176.600 -0.653 0.000 1.051 152 K CA 0.894 56.800 56.287 -0.635 0.000 0.941 152 K CB -0.065 31.865 32.500 -0.950 0.000 0.719 152 K HN 0.027 nan 8.250 nan 0.000 0.440 153 A N 1.204 123.591 122.820 -0.722 0.000 1.933 153 A HA -0.122 4.201 4.320 0.005 0.000 0.218 153 A C 2.354 179.828 177.584 -0.183 0.000 1.175 153 A CA 1.314 53.170 52.037 -0.302 0.000 0.628 153 A CB -0.663 18.262 19.000 -0.124 0.000 0.814 153 A HN 0.061 nan 8.150 nan 0.000 0.444 154 V N 0.204 119.961 119.914 -0.262 0.000 2.287 154 V HA -0.280 3.843 4.120 0.005 0.000 0.248 154 V C 2.559 178.570 176.094 -0.139 0.000 1.053 154 V CA 2.101 64.282 62.300 -0.197 0.000 1.027 154 V CB -0.739 30.910 31.823 -0.290 0.000 0.646 154 V HN 0.602 nan 8.190 nan 0.000 0.447 155 L N 0.792 121.914 121.223 -0.169 0.000 2.131 155 L HA -0.140 4.203 4.340 0.005 0.000 0.210 155 L C 2.577 179.417 176.870 -0.050 0.000 1.092 155 L CA 1.770 56.548 54.840 -0.102 0.000 0.759 155 L CB -0.741 41.247 42.059 -0.119 0.000 0.903 155 L HN 0.554 nan 8.230 nan 0.000 0.435 156 S N -0.829 114.848 115.700 -0.038 0.000 2.489 156 S HA -0.068 4.405 4.470 0.005 0.000 0.228 156 S C 1.844 176.449 174.600 0.009 0.000 0.995 156 S CA 0.381 58.589 58.200 0.013 0.000 0.934 156 S CB -0.032 63.214 63.200 0.077 0.000 0.771 156 S HN 0.405 nan 8.310 nan 0.000 0.522 157 R N 0.799 121.293 120.500 -0.010 0.000 2.572 157 R HA 0.298 4.641 4.340 0.005 0.000 0.370 157 R C -0.207 176.084 176.300 -0.015 0.000 1.005 157 R CA 0.117 56.212 56.100 -0.008 0.000 1.146 157 R CB 1.409 31.703 30.300 -0.010 0.000 1.390 157 R HN 0.475 nan 8.270 nan 0.000 0.553 158 V N -1.094 118.814 119.914 -0.010 0.000 2.966 158 V HA 0.596 4.719 4.120 0.005 0.000 0.317 158 V C -2.488 173.627 176.094 0.036 0.000 1.070 158 V CA -2.649 59.654 62.300 0.005 0.000 1.008 158 V CB 1.130 32.962 31.823 0.015 0.000 1.070 158 V HN -0.087 nan 8.190 nan 0.000 0.457 159 P HA 0.141 nan 4.420 nan 0.000 0.266 159 P C 0.771 178.155 177.300 0.140 0.000 1.215 159 P CA 0.243 63.420 63.100 0.128 0.000 0.763 159 P CB 0.520 32.365 31.700 0.241 0.000 0.806 160 E N 3.933 124.181 120.200 0.080 0.000 2.136 160 E HA -0.318 4.035 4.350 0.005 0.000 0.202 160 E C 1.383 178.008 176.600 0.040 0.000 1.019 160 E CA 1.799 58.227 56.400 0.047 0.000 0.819 160 E CB -0.188 29.527 29.700 0.025 0.000 0.739 160 E HN 0.512 nan 8.360 nan 0.000 0.458 161 A N -0.923 121.921 122.820 0.040 0.000 2.208 161 A HA 0.033 4.356 4.320 0.005 0.000 0.209 161 A C 1.188 178.659 177.584 -0.189 0.000 1.161 161 A CA 0.223 52.218 52.037 -0.071 0.000 0.782 161 A CB -0.189 18.745 19.000 -0.109 0.000 0.816 161 A HN 0.328 nan 8.150 nan 0.000 0.477 162 F N -2.296 117.651 119.950 -0.004 0.000 2.653 162 F HA 0.139 4.668 4.527 0.003 0.000 0.304 162 F C 1.802 177.600 175.800 -0.003 0.000 1.092 162 F CA 0.054 58.053 58.000 -0.001 0.000 1.279 162 F CB 0.397 39.397 39.000 0.001 0.000 1.044 162 F HN 0.075 nan 8.300 nan 0.000 0.564 163 V N 0.490 120.474 119.914 0.115 0.000 2.231 163 V HA -0.303 3.819 4.120 0.005 0.000 0.250 163 V C 2.330 178.455 176.094 0.051 0.000 1.058 163 V CA 2.341 64.679 62.300 0.063 0.000 1.022 163 V CB -0.014 31.821 31.823 0.020 0.000 0.640 163 V HN 0.232 nan 8.190 nan 0.000 0.445 164 E N -0.297 119.922 120.200 0.032 0.000 2.051 164 E HA -0.211 4.141 4.350 0.005 0.000 0.192 164 E C 2.116 178.750 176.600 0.056 0.000 0.991 164 E CA 1.565 57.981 56.400 0.027 0.000 0.799 164 E CB -0.602 29.102 29.700 0.007 0.000 0.748 164 E HN 0.541 nan 8.360 nan 0.000 0.449 165 L N 1.959 123.231 121.223 0.082 0.000 2.043 165 L HA -0.221 4.122 4.340 0.005 0.000 0.212 165 L C 2.033 178.974 176.870 0.118 0.000 1.075 165 L CA 1.458 56.367 54.840 0.115 0.000 0.752 165 L CB -0.758 41.412 42.059 0.186 0.000 0.891 165 L HN 0.138 nan 8.230 nan 0.000 0.432 166 N N -0.492 118.280 118.700 0.122 0.000 2.188 166 N HA -0.205 4.537 4.740 0.005 0.000 0.184 166 N C 2.025 177.599 175.510 0.106 0.000 1.018 166 N CA 1.182 54.293 53.050 0.102 0.000 0.858 166 N CB -0.115 38.418 38.487 0.076 0.000 0.989 166 N HN 0.342 nan 8.380 nan 0.000 0.426 167 R N 2.036 122.579 120.500 0.073 0.000 2.081 167 R HA -0.134 4.209 4.340 0.005 0.000 0.235 167 R C 2.175 178.557 176.300 0.135 0.000 1.131 167 R CA 1.680 57.823 56.100 0.072 0.000 0.960 167 R CB -0.131 30.182 30.300 0.022 0.000 0.856 167 R HN 0.073 nan 8.270 nan 0.000 0.436 168 K N -0.123 120.340 120.400 0.105 0.000 2.057 168 K HA -0.080 4.243 4.320 0.005 0.000 0.207 168 K C 1.952 178.625 176.600 0.122 0.000 1.049 168 K CA 1.424 57.771 56.287 0.100 0.000 0.931 168 K CB -0.238 32.306 32.500 0.074 0.000 0.714 168 K HN 0.282 nan 8.250 nan 0.000 0.440 169 A N 0.785 123.685 122.820 0.134 0.000 1.877 169 A HA -0.161 4.162 4.320 0.005 0.000 0.216 169 A C 2.069 179.754 177.584 0.168 0.000 1.186 169 A CA 1.515 53.633 52.037 0.136 0.000 0.620 169 A CB -0.957 18.117 19.000 0.124 0.000 0.822 169 A HN 0.552 nan 8.150 nan 0.000 0.443 170 F N 0.752 120.738 119.950 0.060 0.000 2.095 170 F HA -0.087 4.442 4.527 0.004 0.000 0.298 170 F C 1.459 177.320 175.800 0.101 0.000 1.104 170 F CA 1.787 59.830 58.000 0.073 0.000 1.232 170 F CB -0.350 38.666 39.000 0.026 0.000 0.987 170 F HN 0.345 nan 8.300 nan 0.000 0.475 174 F N 2.050 121.842 119.950 -0.263 0.000 2.134 174 F HA 0.119 4.648 4.527 0.004 0.000 0.299 174 F C 2.454 178.144 175.800 -0.183 0.000 1.097 174 F CA 2.548 60.381 58.000 -0.277 0.000 1.264 174 F CB 0.239 38.991 39.000 -0.415 0.000 1.001 174 F HN 0.259 nan 8.300 nan 0.000 0.479 175 E N 0.150 120.386 120.200 0.060 0.000 2.015 175 E HA -0.210 4.142 4.350 0.005 0.000 0.191 175 E C 2.156 178.637 176.600 -0.198 0.000 0.991 175 E CA 1.352 57.740 56.400 -0.019 0.000 0.802 175 E CB -0.178 29.524 29.700 0.003 0.000 0.759 175 E HN 0.356 nan 8.360 nan 0.000 0.447 176 K N 0.422 120.634 120.400 -0.314 0.000 2.152 176 K HA -0.132 4.190 4.320 0.005 0.000 0.206 176 K C 2.141 178.343 176.600 -0.663 0.000 1.048 176 K CA 0.908 56.837 56.287 -0.597 0.000 0.933 176 K CB -0.118 31.768 32.500 -1.024 0.000 0.721 176 K HN 0.066 nan 8.250 nan 0.000 0.447 177 A N 1.592 124.125 122.820 -0.479 0.000 1.877 177 A HA -0.131 4.192 4.320 0.005 0.000 0.216 177 A C 2.116 179.550 177.584 -0.250 0.000 1.186 177 A CA 1.216 53.093 52.037 -0.267 0.000 0.620 177 A CB -0.579 18.302 19.000 -0.198 0.000 0.822 177 A HN 0.159 nan 8.150 nan 0.000 0.443 178 L N -1.025 120.014 121.223 -0.306 0.000 2.156 178 L HA -0.124 4.219 4.340 0.005 0.000 0.208 178 L C 2.988 179.762 176.870 -0.160 0.000 1.095 178 L CA 0.855 55.554 54.840 -0.235 0.000 0.770 178 L CB -0.473 41.438 42.059 -0.246 0.000 0.914 178 L HN 0.460 nan 8.230 nan 0.000 0.439 179 A N 0.189 122.902 122.820 -0.178 0.000 1.930 179 A HA 0.170 4.493 4.320 0.005 0.000 0.215 179 A C 1.633 179.142 177.584 -0.125 0.000 1.176 179 A CA 0.842 52.795 52.037 -0.139 0.000 0.632 179 A CB -0.403 18.506 19.000 -0.152 0.000 0.819 179 A HN 0.318 nan 8.150 nan 0.000 0.445 180 A N 0.000 122.724 122.820 -0.159 0.000 2.254 180 A HA 0.000 4.323 4.320 0.005 0.000 0.244 180 A CA 0.000 51.985 52.037 -0.087 0.000 0.836 180 A CB 0.000 18.968 19.000 -0.053 0.000 0.831 180 A HN 0.000 nan 8.150 nan 0.000 0.486