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 3h1j_1_R DATA FIRST_RESID 1 DATA SEQUENCE VHNDVTVPDF SAYRREDVMD ATTSSQTSSE DRKGFSYLVT ATACVATAYA DATA SEQUENCE AKNVVTQFIS SLSASADVLA LSKIEIKLSD IPEGKNVAFK WRGKPLFVRH DATA SEQUENCE RTQAEINQEA EVDVSKLRDP QHDLDRVKKP EWVILVGVCT HLGcVPIANS DATA SEQUENCE GDFGGYYCPc HGSHYDASGR IRKGPAPYNL EVPTYQFVGD DLVVVG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.107 176.094 0.022 0.000 1.182 1 V CA 0.000 62.320 62.300 0.033 0.000 1.235 1 V CB 0.000 31.825 31.823 0.004 0.000 1.184 2 H N 1.658 120.731 119.070 0.004 0.000 2.567 2 H HA 0.064 4.620 4.556 0.000 0.000 0.276 2 H C 0.905 176.236 175.328 0.006 0.000 1.016 2 H CA 1.660 57.711 56.048 0.006 0.000 1.186 2 H CB -0.225 29.541 29.762 0.006 0.000 1.351 2 H HN 0.775 nan 8.280 nan 0.000 0.605 3 N N 0.990 119.376 118.700 -0.523 0.000 2.416 3 N HA -0.075 4.665 4.740 0.000 0.000 0.177 3 N C 0.126 175.533 175.510 -0.172 0.000 1.036 3 N CA 0.594 53.396 53.050 -0.413 0.000 0.901 3 N CB 0.146 38.437 38.487 -0.327 0.000 0.976 3 N HN 0.386 nan 8.380 nan 0.000 0.444 4 D N 0.995 121.329 120.400 -0.111 0.000 2.325 4 D HA 0.081 4.721 4.640 0.000 0.000 0.234 4 D C -0.012 176.269 176.300 -0.032 0.000 1.122 4 D CA 0.171 54.137 54.000 -0.056 0.000 0.850 4 D CB 0.449 41.227 40.800 -0.037 0.000 0.921 4 D HN -0.055 nan 8.370 nan 0.000 0.513 5 V N 0.975 120.872 119.914 -0.028 0.000 2.398 5 V HA 0.369 4.489 4.120 0.000 0.000 0.286 5 V C 0.278 176.373 176.094 0.002 0.000 1.026 5 V CA -0.336 61.965 62.300 0.002 0.000 0.868 5 V CB 1.900 33.743 31.823 0.033 0.000 0.982 5 V HN 0.019 nan 8.190 nan 0.000 0.443 6 T N 2.908 117.464 114.554 0.002 0.000 2.907 6 T HA 0.598 4.948 4.350 0.000 0.000 0.292 6 T C -0.436 174.270 174.700 0.009 0.000 1.043 6 T CA -0.671 61.431 62.100 0.003 0.000 1.003 6 T CB 1.944 70.805 68.868 -0.012 0.000 1.084 6 T HN 0.250 nan 8.240 nan 0.000 0.483 7 V N 3.676 123.605 119.914 0.024 0.000 2.530 7 V HA 0.244 4.364 4.120 0.000 0.000 0.282 7 V C -1.590 174.485 176.094 -0.031 0.000 1.048 7 V CA -1.214 61.112 62.300 0.044 0.000 0.997 7 V CB 0.161 32.048 31.823 0.107 0.000 0.987 7 V HN 0.781 nan 8.190 nan 0.000 0.477 8 P HA 0.076 nan 4.420 nan 0.000 0.278 8 P C -0.591 176.483 177.300 -0.376 0.000 1.270 8 P CA -0.334 62.605 63.100 -0.269 0.000 0.800 8 P CB 0.338 31.816 31.700 -0.370 0.000 1.142 9 D N -0.311 119.872 120.400 -0.362 0.000 2.225 9 D HA 0.175 4.815 4.640 0.000 0.000 0.248 9 D C -0.825 175.247 176.300 -0.380 0.000 1.096 9 D CA -0.157 53.692 54.000 -0.250 0.000 0.863 9 D CB 0.173 40.897 40.800 -0.127 0.000 1.156 9 D HN 0.180 nan 8.370 nan 0.000 0.450 10 F N 1.837 121.843 119.950 0.093 0.000 2.881 10 F HA 0.143 4.670 4.527 0.000 0.000 0.343 10 F C 1.878 177.749 175.800 0.119 0.000 1.233 10 F CA -0.390 57.718 58.000 0.180 0.000 1.262 10 F CB 0.687 39.782 39.000 0.160 0.000 0.980 10 F HN 0.233 nan 8.300 nan 0.000 0.506 11 S N 0.304 116.084 115.700 0.133 0.000 2.414 11 S HA -0.084 4.386 4.470 0.000 0.000 0.227 11 S C 2.357 176.939 174.600 -0.030 0.000 1.022 11 S CA 0.983 59.215 58.200 0.053 0.000 0.958 11 S CB -0.022 63.181 63.200 0.004 0.000 0.797 11 S HN 0.473 nan 8.310 nan 0.000 0.493 12 A N -0.067 122.654 122.820 -0.167 0.000 2.125 12 A HA -0.043 4.277 4.320 0.000 0.000 0.219 12 A C 1.428 178.714 177.584 -0.496 0.000 1.156 12 A CA 1.213 53.000 52.037 -0.417 0.000 0.671 12 A CB -0.460 18.127 19.000 -0.689 0.000 0.794 12 A HN 0.628 nan 8.150 nan 0.000 0.459 13 Y N -1.651 118.708 120.300 0.098 0.000 2.526 13 Y HA 0.295 4.845 4.550 0.000 0.000 0.265 13 Y C 1.077 177.005 175.900 0.047 0.000 1.092 13 Y CA -0.755 57.392 58.100 0.078 0.000 1.277 13 Y CB -0.034 38.495 38.460 0.115 0.000 1.228 13 Y HN 0.026 nan 8.280 nan 0.000 0.507 14 R N 2.058 122.683 120.500 0.207 0.000 2.697 14 R HA 0.050 4.390 4.340 0.000 0.000 0.265 14 R C 0.028 176.363 176.300 0.058 0.000 1.009 14 R CA 0.128 56.297 56.100 0.115 0.000 1.099 14 R CB 0.303 30.665 30.300 0.104 0.000 0.965 14 R HN 0.148 nan 8.270 nan 0.000 0.428 15 R N 2.102 122.620 120.500 0.030 0.000 2.438 15 R HA -0.072 4.268 4.340 0.000 0.000 0.287 15 R C 1.225 177.521 176.300 -0.007 0.000 1.077 15 R CA -0.176 55.924 56.100 -0.000 0.000 1.034 15 R CB 0.629 30.918 30.300 -0.017 0.000 0.993 15 R HN 0.745 nan 8.270 nan 0.000 0.459 16 E N 2.084 122.271 120.200 -0.021 0.000 2.236 16 E HA -0.304 4.046 4.350 0.000 0.000 0.205 16 E C 0.096 176.685 176.600 -0.020 0.000 1.028 16 E CA 1.749 58.136 56.400 -0.023 0.000 0.827 16 E CB 0.192 29.870 29.700 -0.036 0.000 0.735 16 E HN 0.502 nan 8.360 nan 0.000 0.470 17 D N -0.389 119.996 120.400 -0.024 0.000 2.349 17 D HA -0.039 4.601 4.640 0.000 0.000 0.224 17 D C 0.806 177.102 176.300 -0.008 0.000 1.029 17 D CA 0.664 54.653 54.000 -0.019 0.000 0.879 17 D CB 0.827 41.612 40.800 -0.026 0.000 0.906 17 D HN 0.221 nan 8.370 nan 0.000 0.528 18 V N -2.182 117.731 119.914 -0.001 0.000 2.967 18 V HA 0.325 4.445 4.120 0.000 0.000 0.364 18 V C 1.029 177.135 176.094 0.020 0.000 1.373 18 V CA -0.361 61.945 62.300 0.009 0.000 1.193 18 V CB 0.444 32.273 31.823 0.009 0.000 1.236 18 V HN -0.168 nan 8.190 nan 0.000 0.582 19 M N 1.164 120.774 119.600 0.015 0.000 2.394 19 M HA 0.373 4.853 4.480 0.000 0.000 0.266 19 M C 0.788 177.099 176.300 0.018 0.000 1.098 19 M CA 1.169 56.481 55.300 0.020 0.000 1.149 19 M CB 0.127 32.733 32.600 0.009 0.000 1.369 19 M HN 0.517 nan 8.290 nan 0.000 0.450 20 D N 0.610 121.017 120.400 0.011 0.000 2.352 20 D HA 0.291 4.931 4.640 0.000 0.000 0.245 20 D C 0.748 177.056 176.300 0.013 0.000 1.224 20 D CA 0.231 54.236 54.000 0.009 0.000 0.879 20 D CB 1.000 41.802 40.800 0.004 0.000 1.057 20 D HN 0.328 nan 8.370 nan 0.000 0.491 21 A N 3.165 125.994 122.820 0.016 0.000 2.277 21 A HA -0.052 4.268 4.320 0.000 0.000 0.208 21 A C 1.462 179.055 177.584 0.014 0.000 1.202 21 A CA 1.407 53.456 52.037 0.019 0.000 0.762 21 A CB -0.531 18.481 19.000 0.020 0.000 0.770 21 A HN 0.596 nan 8.150 nan 0.000 0.487 22 T N -4.561 109.999 114.554 0.010 0.000 3.200 22 T HA 0.305 4.655 4.350 0.000 0.000 0.284 22 T C 0.087 174.791 174.700 0.007 0.000 1.009 22 T CA 0.192 62.297 62.100 0.008 0.000 0.907 22 T CB 0.018 68.890 68.868 0.006 0.000 1.120 22 T HN 0.086 nan 8.240 nan 0.000 0.534 23 T N 1.702 116.261 114.554 0.008 0.000 2.824 23 T HA 0.528 4.878 4.350 0.000 0.000 0.282 23 T C -0.197 174.507 174.700 0.008 0.000 0.993 23 T CA -0.586 61.518 62.100 0.006 0.000 0.967 23 T CB 1.727 70.597 68.868 0.004 0.000 0.960 23 T HN 0.170 nan 8.240 nan 0.000 0.441 24 S N 2.188 117.893 115.700 0.007 0.000 2.571 24 S HA 0.015 4.485 4.470 0.000 0.000 0.297 24 S C 1.752 176.356 174.600 0.007 0.000 1.234 24 S CA -0.068 58.137 58.200 0.008 0.000 1.120 24 S CB -0.188 63.016 63.200 0.007 0.000 0.923 24 S HN 0.840 nan 8.310 nan 0.000 0.504 25 S N 4.843 120.548 115.700 0.008 0.000 2.442 25 S HA -0.148 4.322 4.470 0.000 0.000 0.236 25 S C 1.692 176.295 174.600 0.005 0.000 1.007 25 S CA 0.609 58.813 58.200 0.007 0.000 0.965 25 S CB -0.298 62.907 63.200 0.008 0.000 0.773 25 S HN 0.798 nan 8.310 nan 0.000 0.504 26 Q N 1.728 121.533 119.800 0.007 0.000 2.112 26 Q HA -0.134 4.206 4.340 0.000 0.000 0.206 26 Q C 2.667 178.672 176.000 0.009 0.000 0.987 26 Q CA 2.280 58.088 55.803 0.009 0.000 0.858 26 Q CB -1.697 27.047 28.738 0.010 0.000 0.905 26 Q HN 0.963 nan 8.270 nan 0.000 0.420 27 T N -1.110 113.448 114.554 0.007 0.000 2.759 27 T HA -0.132 4.218 4.350 0.000 0.000 0.269 27 T C 1.973 176.676 174.700 0.006 0.000 1.042 27 T CA 1.786 63.890 62.100 0.007 0.000 1.140 27 T CB -0.406 68.465 68.868 0.005 0.000 0.864 27 T HN 0.341 nan 8.240 nan 0.000 0.455 28 S N 1.458 117.160 115.700 0.003 0.000 2.558 28 S HA 0.048 4.518 4.470 0.000 0.000 0.217 28 S C 2.188 176.789 174.600 0.001 0.000 0.975 28 S CA 0.591 58.791 58.200 -0.001 0.000 0.912 28 S CB -0.576 62.620 63.200 -0.007 0.000 0.776 28 S HN 0.776 nan 8.310 nan 0.000 0.526 29 S N 3.013 118.716 115.700 0.005 0.000 2.351 29 S HA -0.225 4.245 4.470 0.000 0.000 0.220 29 S C 1.767 176.375 174.600 0.014 0.000 1.035 29 S CA 1.249 59.453 58.200 0.006 0.000 1.031 29 S CB -0.962 62.244 63.200 0.010 0.000 0.928 29 S HN 0.634 nan 8.310 nan 0.000 0.433 30 E N 1.582 121.797 120.200 0.025 0.000 2.187 30 E HA -0.224 4.126 4.350 0.000 0.000 0.199 30 E C 1.648 178.276 176.600 0.046 0.000 1.004 30 E CA 1.800 58.224 56.400 0.040 0.000 0.813 30 E CB -0.507 29.216 29.700 0.038 0.000 0.736 30 E HN 0.754 nan 8.360 nan 0.000 0.468 31 D N -0.005 120.416 120.400 0.035 0.000 2.149 31 D HA -0.023 4.617 4.640 0.000 0.000 0.206 31 D C 1.996 178.331 176.300 0.058 0.000 0.967 31 D CA 0.500 54.529 54.000 0.048 0.000 0.848 31 D CB -0.066 40.748 40.800 0.022 0.000 0.998 31 D HN 0.009 nan 8.370 nan 0.000 0.474 32 R N 0.796 121.308 120.500 0.019 0.000 2.091 32 R HA -0.090 4.250 4.340 0.000 0.000 0.238 32 R C 1.992 178.282 176.300 -0.016 0.000 1.136 32 R CA 1.124 57.229 56.100 0.008 0.000 0.959 32 R CB -0.087 30.201 30.300 -0.020 0.000 0.856 32 R HN 0.164 nan 8.270 nan 0.000 0.437 33 K N -0.542 119.822 120.400 -0.061 0.000 2.076 33 K HA -0.006 4.314 4.320 0.000 0.000 0.204 33 K C 2.210 178.739 176.600 -0.119 0.000 1.051 33 K CA 1.034 57.193 56.287 -0.213 0.000 0.949 33 K CB -0.165 32.276 32.500 -0.100 0.000 0.726 33 K HN 0.254 nan 8.250 nan 0.000 0.443 34 G N 1.031 109.866 108.800 0.057 0.000 2.442 34 G HA2 -0.286 3.675 3.960 0.000 0.000 0.219 34 G HA3 -0.286 3.675 3.960 0.000 0.000 0.219 34 G C 1.326 176.292 174.900 0.111 0.000 1.141 34 G CA 0.623 45.795 45.100 0.120 0.000 0.763 34 G HN 0.233 nan 8.290 nan 0.000 0.554 35 F N 1.952 121.886 119.950 -0.027 0.000 2.084 35 F HA -0.013 4.514 4.527 0.000 0.000 0.296 35 F C 2.916 178.695 175.800 -0.035 0.000 1.111 35 F CA 1.813 59.798 58.000 -0.024 0.000 1.224 35 F CB -0.419 38.560 39.000 -0.036 0.000 0.991 35 F HN 0.141 nan 8.300 nan 0.000 0.471 36 S N -0.576 115.051 115.700 -0.123 0.000 2.370 36 S HA -0.221 4.249 4.470 0.000 0.000 0.226 36 S C 1.951 176.440 174.600 -0.184 0.000 1.033 36 S CA 1.522 59.579 58.200 -0.237 0.000 1.011 36 S CB -0.816 62.254 63.200 -0.216 0.000 0.852 36 S HN 0.547 nan 8.310 nan 0.000 0.457 37 Y N 0.584 120.828 120.300 -0.095 0.000 2.352 37 Y HA -0.099 4.451 4.550 0.000 0.000 0.292 37 Y C 2.305 178.132 175.900 -0.120 0.000 1.136 37 Y CA 0.237 58.288 58.100 -0.083 0.000 1.227 37 Y CB -0.128 38.307 38.460 -0.041 0.000 0.991 37 Y HN 0.216 nan 8.280 nan 0.000 0.545 38 L N -0.482 120.723 121.223 -0.030 0.000 2.056 38 L HA -0.155 4.185 4.340 0.000 0.000 0.207 38 L C 2.103 178.871 176.870 -0.169 0.000 1.078 38 L CA 1.312 56.089 54.840 -0.105 0.000 0.749 38 L CB -0.780 41.186 42.059 -0.156 0.000 0.901 38 L HN -0.036 nan 8.230 nan 0.000 0.433 39 V N -0.372 119.361 119.914 -0.301 0.000 2.255 39 V HA -0.355 3.765 4.120 0.000 0.000 0.247 39 V C 2.489 178.515 176.094 -0.113 0.000 1.051 39 V CA 2.424 64.574 62.300 -0.250 0.000 1.018 39 V CB -1.371 30.276 31.823 -0.294 0.000 0.641 39 V HN 0.571 nan 8.190 nan 0.000 0.445 40 T N 0.486 115.002 114.554 -0.063 0.000 2.622 40 T HA -0.241 4.109 4.350 0.000 0.000 0.266 40 T C 2.091 176.779 174.700 -0.019 0.000 1.047 40 T CA 1.933 64.026 62.100 -0.012 0.000 1.159 40 T CB -0.650 68.250 68.868 0.054 0.000 0.863 40 T HN 0.594 nan 8.240 nan 0.000 0.422 41 A N 1.387 124.196 122.820 -0.018 0.000 1.903 41 A HA -0.223 4.097 4.320 0.000 0.000 0.219 41 A C 2.572 180.138 177.584 -0.029 0.000 1.191 41 A CA 2.525 54.547 52.037 -0.025 0.000 0.638 41 A CB -1.494 17.492 19.000 -0.023 0.000 0.823 41 A HN 0.523 nan 8.150 nan 0.000 0.451 42 T N 0.221 114.749 114.554 -0.042 0.000 2.684 42 T HA -0.042 4.308 4.350 0.000 0.000 0.267 42 T C 2.231 176.912 174.700 -0.031 0.000 1.036 42 T CA 1.785 63.860 62.100 -0.041 0.000 1.148 42 T CB -0.564 68.269 68.868 -0.059 0.000 0.863 42 T HN 0.662 nan 8.240 nan 0.000 0.436 43 A N 0.711 123.512 122.820 -0.031 0.000 1.908 43 A HA -0.166 4.154 4.320 0.000 0.000 0.218 43 A C 2.737 180.316 177.584 -0.009 0.000 1.181 43 A CA 1.724 53.749 52.037 -0.019 0.000 0.627 43 A CB -1.423 17.566 19.000 -0.019 0.000 0.818 43 A HN 0.640 nan 8.150 nan 0.000 0.445 44 C N -1.201 118.092 119.300 -0.011 0.000 2.413 44 C HA -0.097 4.363 4.460 0.000 0.000 0.276 44 C C 2.750 177.743 174.990 0.004 0.000 1.236 44 C CA 1.148 60.162 59.018 -0.006 0.000 1.735 44 C CB -1.361 26.371 27.740 -0.013 0.000 2.031 44 C HN 0.486 nan 8.230 nan 0.000 0.474 45 V N 1.593 121.508 119.914 0.001 0.000 2.332 45 V HA -0.256 3.864 4.120 0.000 0.000 0.248 45 V C 2.692 178.811 176.094 0.041 0.000 1.055 45 V CA 2.308 64.617 62.300 0.015 0.000 1.038 45 V CB -1.441 30.381 31.823 -0.003 0.000 0.651 45 V HN 0.626 nan 8.190 nan 0.000 0.450 46 A N 0.506 123.340 122.820 0.023 0.000 1.845 46 A HA -0.243 4.077 4.320 0.000 0.000 0.215 46 A C 2.444 180.083 177.584 0.092 0.000 1.195 46 A CA 2.734 54.797 52.037 0.044 0.000 0.616 46 A CB -1.236 17.770 19.000 0.011 0.000 0.832 46 A HN 0.534 nan 8.150 nan 0.000 0.443 47 T N 0.670 115.251 114.554 0.046 0.000 2.720 47 T HA -0.078 4.272 4.350 0.000 0.000 0.268 47 T C 2.166 176.883 174.700 0.030 0.000 1.037 47 T CA 1.778 63.896 62.100 0.031 0.000 1.144 47 T CB -0.666 68.206 68.868 0.008 0.000 0.864 47 T HN 0.638 nan 8.240 nan 0.000 0.444 48 A N 0.835 123.677 122.820 0.036 0.000 1.917 48 A HA -0.161 4.159 4.320 0.000 0.000 0.219 48 A C 2.121 179.727 177.584 0.037 0.000 1.182 48 A CA 1.904 53.956 52.037 0.025 0.000 0.633 48 A CB -1.147 17.871 19.000 0.030 0.000 0.819 48 A HN 0.600 nan 8.150 nan 0.000 0.448 49 Y N 0.470 120.749 120.300 -0.035 0.000 2.114 49 Y HA -0.084 4.466 4.550 0.000 0.000 0.284 49 Y C 2.709 178.581 175.900 -0.047 0.000 1.143 49 Y CA 1.533 59.612 58.100 -0.036 0.000 1.135 49 Y CB -0.702 37.739 38.460 -0.031 0.000 0.980 49 Y HN 0.307 nan 8.280 nan 0.000 0.499 50 A N 0.726 123.558 122.820 0.020 0.000 1.908 50 A HA -0.198 4.122 4.320 0.000 0.000 0.218 50 A C 2.427 179.906 177.584 -0.176 0.000 1.181 50 A CA 2.318 54.302 52.037 -0.087 0.000 0.627 50 A CB -1.632 17.375 19.000 0.012 0.000 0.818 50 A HN 0.669 nan 8.150 nan 0.000 0.445 51 A N -0.142 122.604 122.820 -0.123 0.000 1.845 51 A HA -0.191 4.129 4.320 0.000 0.000 0.215 51 A C 2.186 179.668 177.584 -0.169 0.000 1.195 51 A CA 2.145 54.104 52.037 -0.131 0.000 0.616 51 A CB -0.549 18.404 19.000 -0.079 0.000 0.832 51 A HN 0.408 nan 8.150 nan 0.000 0.443 52 K N 0.317 120.618 120.400 -0.165 0.000 2.089 52 K HA -0.216 4.105 4.320 0.000 0.000 0.210 52 K C 1.722 178.190 176.600 -0.220 0.000 1.048 52 K CA 2.074 58.261 56.287 -0.167 0.000 0.926 52 K CB -0.651 31.758 32.500 -0.151 0.000 0.714 52 K HN 0.587 nan 8.250 nan 0.000 0.448 53 N N 0.229 118.735 118.700 -0.324 0.000 2.106 53 N HA -0.126 4.614 4.740 0.000 0.000 0.188 53 N C 1.939 177.284 175.510 -0.275 0.000 1.029 53 N CA 1.387 54.247 53.050 -0.316 0.000 0.848 53 N CB -0.051 38.177 38.487 -0.432 0.000 1.007 53 N HN -0.006 nan 8.380 nan 0.000 0.423 54 V N 1.373 121.093 119.914 -0.324 0.000 2.407 54 V HA -0.164 3.956 4.120 0.000 0.000 0.248 54 V C 2.459 178.267 176.094 -0.477 0.000 1.055 54 V CA 1.120 63.123 62.300 -0.496 0.000 1.049 54 V CB -0.336 31.155 31.823 -0.554 0.000 0.662 54 V HN 0.067 nan 8.190 nan 0.000 0.455 55 V N -0.587 119.165 119.914 -0.270 0.000 2.295 55 V HA -0.276 3.844 4.120 0.000 0.000 0.246 55 V C 2.545 178.600 176.094 -0.065 0.000 1.049 55 V CA 2.595 64.816 62.300 -0.132 0.000 1.024 55 V CB -0.990 30.781 31.823 -0.086 0.000 0.648 55 V HN 0.579 nan 8.190 nan 0.000 0.447 56 T N -0.240 114.259 114.554 -0.092 0.000 2.597 56 T HA -0.335 4.015 4.350 0.000 0.000 0.267 56 T C 1.944 176.637 174.700 -0.010 0.000 1.053 56 T CA 2.325 64.393 62.100 -0.054 0.000 1.165 56 T CB -0.320 68.498 68.868 -0.084 0.000 0.863 56 T HN 0.589 nan 8.240 nan 0.000 0.427 57 Q N -0.089 119.694 119.800 -0.028 0.000 2.014 57 Q HA -0.096 4.244 4.340 0.000 0.000 0.207 57 Q C 2.220 178.354 176.000 0.223 0.000 0.993 57 Q CA 1.853 57.694 55.803 0.063 0.000 0.850 57 Q CB -0.482 28.277 28.738 0.036 0.000 0.916 57 Q HN 0.568 nan 8.270 nan 0.000 0.417 58 F N 0.126 120.056 119.950 -0.033 0.000 2.126 58 F HA -0.259 4.268 4.527 0.000 0.000 0.299 58 F C 2.360 178.144 175.800 -0.027 0.000 1.096 58 F CA 0.250 58.234 58.000 -0.028 0.000 1.255 58 F CB -0.156 38.827 39.000 -0.027 0.000 0.997 58 F HN 0.105 nan 8.300 nan 0.000 0.479 59 I N 0.484 121.155 120.570 0.167 0.000 2.264 59 I HA -0.322 3.848 4.170 0.000 0.000 0.248 59 I C 2.511 178.656 176.117 0.048 0.000 1.111 59 I CA 1.761 63.107 61.300 0.077 0.000 1.382 59 I CB -0.210 37.813 38.000 0.040 0.000 1.060 59 I HN 0.073 nan 8.210 nan 0.000 0.418 60 S N -1.164 114.566 115.700 0.051 0.000 2.603 60 S HA -0.045 4.425 4.470 0.000 0.000 0.220 60 S C 1.887 176.501 174.600 0.023 0.000 0.967 60 S CA 0.496 58.712 58.200 0.028 0.000 0.920 60 S CB -0.639 62.574 63.200 0.022 0.000 0.773 60 S HN 0.526 nan 8.310 nan 0.000 0.529 61 S N 0.975 116.695 115.700 0.032 0.000 2.561 61 S HA 0.219 4.689 4.470 0.000 0.000 0.225 61 S C 1.452 176.040 174.600 -0.020 0.000 0.977 61 S CA 0.048 58.248 58.200 -0.000 0.000 0.926 61 S CB -0.580 62.600 63.200 -0.033 0.000 0.769 61 S HN 0.575 nan 8.310 nan 0.000 0.533 62 L N 0.774 121.991 121.223 -0.010 0.000 2.357 62 L HA 0.213 4.553 4.340 0.000 0.000 0.211 62 L C 1.294 178.153 176.870 -0.017 0.000 1.075 62 L CA -0.041 54.789 54.840 -0.018 0.000 0.830 62 L CB -0.455 41.596 42.059 -0.013 0.000 0.996 62 L HN 0.189 nan 8.230 nan 0.000 0.467 63 S N 0.629 116.323 115.700 -0.011 0.000 2.598 63 S HA 0.294 4.764 4.470 0.000 0.000 0.256 63 S C 0.509 175.098 174.600 -0.018 0.000 1.350 63 S CA -0.429 57.762 58.200 -0.014 0.000 0.984 63 S CB 0.553 63.747 63.200 -0.010 0.000 0.930 63 S HN 0.266 nan 8.310 nan 0.000 0.577 64 A N 1.740 124.548 122.820 -0.021 0.000 2.565 64 A HA 0.370 4.690 4.320 0.000 0.000 0.237 64 A C 0.855 178.427 177.584 -0.020 0.000 1.053 64 A CA -0.317 51.706 52.037 -0.023 0.000 0.755 64 A CB -0.363 18.620 19.000 -0.028 0.000 0.980 64 A HN 0.831 nan 8.150 nan 0.000 0.506 65 S N 1.570 117.258 115.700 -0.021 0.000 2.661 65 S HA 0.546 5.016 4.470 0.000 0.000 0.265 65 S C 1.319 175.908 174.600 -0.017 0.000 1.225 65 S CA -0.212 57.978 58.200 -0.018 0.000 0.986 65 S CB 1.089 64.278 63.200 -0.018 0.000 1.008 65 S HN 1.486 nan 8.310 nan 0.000 0.565 66 A N 0.826 123.637 122.820 -0.014 0.000 2.014 66 A HA -0.053 4.267 4.320 0.000 0.000 0.218 66 A C 1.808 179.384 177.584 -0.014 0.000 1.163 66 A CA 1.198 53.227 52.037 -0.013 0.000 0.652 66 A CB -1.003 17.991 19.000 -0.010 0.000 0.808 66 A HN 0.939 nan 8.150 nan 0.000 0.449 67 D N -0.007 120.384 120.400 -0.015 0.000 2.378 67 D HA -0.055 4.585 4.640 0.000 0.000 0.222 67 D C 0.184 176.473 176.300 -0.018 0.000 0.980 67 D CA 0.523 54.514 54.000 -0.015 0.000 0.907 67 D CB -0.456 40.336 40.800 -0.014 0.000 0.899 67 D HN 0.168 nan 8.370 nan 0.000 0.527 68 V N 3.322 123.223 119.914 -0.022 0.000 2.364 68 V HA 0.064 4.184 4.120 0.000 0.000 0.252 68 V C 1.090 177.167 176.094 -0.028 0.000 1.075 68 V CA -0.451 61.833 62.300 -0.028 0.000 1.033 68 V CB -0.341 31.464 31.823 -0.031 0.000 1.116 68 V HN 0.098 nan 8.190 nan 0.000 0.488 69 L N 3.386 124.592 121.223 -0.028 0.000 2.356 69 L HA 0.430 4.770 4.340 0.000 0.000 0.241 69 L C 0.560 177.410 176.870 -0.035 0.000 1.242 69 L CA 0.150 54.974 54.840 -0.026 0.000 0.820 69 L CB -0.114 41.932 42.059 -0.022 0.000 1.124 69 L HN 0.557 nan 8.230 nan 0.000 0.584 70 A N 0.928 123.730 122.820 -0.030 0.000 2.679 70 A HA 0.690 5.010 4.320 0.000 0.000 0.288 70 A C -0.637 176.932 177.584 -0.025 0.000 1.160 70 A CA -0.509 51.507 52.037 -0.035 0.000 0.763 70 A CB 0.414 19.398 19.000 -0.027 0.000 1.270 70 A HN 0.553 nan 8.150 nan 0.000 0.417 71 L N 1.180 122.383 121.223 -0.033 0.000 2.298 71 L HA 0.571 4.911 4.340 0.000 0.000 0.268 71 L C 1.570 178.457 176.870 0.028 0.000 1.010 71 L CA -0.757 54.081 54.840 -0.005 0.000 0.812 71 L CB 1.720 43.780 42.059 0.000 0.000 1.331 71 L HN 0.864 nan 8.230 nan 0.000 0.450 72 S N 0.435 116.175 115.700 0.068 0.000 3.184 72 S HA 0.012 4.482 4.470 0.000 0.000 0.264 72 S C 0.146 174.889 174.600 0.238 0.000 1.503 72 S CA 0.147 58.416 58.200 0.115 0.000 1.116 72 S CB 0.209 63.465 63.200 0.093 0.000 0.793 72 S HN 0.633 nan 8.310 nan 0.000 0.469 73 K N -0.497 120.027 120.400 0.207 0.000 1.932 73 K HA 0.792 5.112 4.320 0.000 0.000 0.262 73 K C -0.696 175.914 176.600 0.017 0.000 0.987 73 K CA -0.768 55.632 56.287 0.188 0.000 1.217 73 K CB 0.582 33.106 32.500 0.040 0.000 2.659 73 K HN 0.654 nan 8.250 nan 0.000 0.982 74 I N 0.661 121.112 120.570 -0.198 0.000 2.743 74 I HA 0.081 4.251 4.170 0.000 0.000 0.284 74 I C -1.878 174.057 176.117 -0.304 0.000 1.596 74 I CA -0.275 60.865 61.300 -0.266 0.000 1.066 74 I CB 1.731 39.453 38.000 -0.462 0.000 1.473 74 I HN 0.567 nan 8.210 nan 0.000 0.428 75 E N 7.272 127.348 120.200 -0.206 0.000 2.277 75 E HA 0.677 5.027 4.350 0.000 0.000 0.274 75 E C -1.096 175.363 176.600 -0.235 0.000 1.022 75 E CA -0.764 55.512 56.400 -0.206 0.000 0.853 75 E CB 2.494 32.120 29.700 -0.123 0.000 1.086 75 E HN 0.430 nan 8.360 nan 0.000 0.397 76 I N 2.080 122.485 120.570 -0.275 0.000 2.586 76 I HA 0.171 4.341 4.170 0.000 0.000 0.288 76 I C -0.482 175.504 176.117 -0.218 0.000 1.147 76 I CA -0.724 60.408 61.300 -0.280 0.000 1.047 76 I CB 1.946 39.615 38.000 -0.553 0.000 1.244 76 I HN 0.266 nan 8.210 nan 0.000 0.429 77 K N 6.323 126.656 120.400 -0.111 0.000 2.338 77 K HA 0.292 4.612 4.320 0.000 0.000 0.290 77 K C 0.682 177.206 176.600 -0.126 0.000 1.069 77 K CA -0.300 55.928 56.287 -0.098 0.000 0.941 77 K CB 0.618 33.102 32.500 -0.028 0.000 1.023 77 K HN 0.674 nan 8.250 nan 0.000 0.477 78 L N 3.136 124.202 121.223 -0.263 0.000 2.651 78 L HA -0.139 4.201 4.340 0.000 0.000 0.236 78 L C 1.321 178.175 176.870 -0.025 0.000 1.173 78 L CA 0.492 55.067 54.840 -0.442 0.000 0.843 78 L CB -0.211 41.355 42.059 -0.821 0.000 0.964 78 L HN 0.628 nan 8.230 nan 0.000 0.454 79 S N -1.113 114.606 115.700 0.032 0.000 2.486 79 S HA -0.032 4.438 4.470 0.000 0.000 0.220 79 S C 1.274 175.956 174.600 0.136 0.000 1.011 79 S CA 0.208 58.475 58.200 0.112 0.000 0.921 79 S CB 0.091 63.331 63.200 0.066 0.000 0.785 79 S HN 0.484 nan 8.310 nan 0.000 0.517 80 D N 1.468 121.940 120.400 0.120 0.000 2.347 80 D HA 0.059 4.699 4.640 0.000 0.000 0.215 80 D C 0.338 176.751 176.300 0.189 0.000 0.976 80 D CA 0.642 54.722 54.000 0.134 0.000 0.884 80 D CB 0.161 41.042 40.800 0.135 0.000 0.915 80 D HN 0.395 nan 8.370 nan 0.000 0.526 81 I N 3.373 124.102 120.570 0.265 0.000 2.479 81 I HA 0.178 4.348 4.170 0.000 0.000 0.279 81 I C -2.317 174.092 176.117 0.487 0.000 1.102 81 I CA -1.933 59.593 61.300 0.377 0.000 1.196 81 I CB 1.200 39.498 38.000 0.496 0.000 1.427 81 I HN -0.329 nan 8.210 nan 0.000 0.503 82 P HA -0.003 nan 4.420 nan 0.000 0.271 82 P C -0.050 177.343 177.300 0.156 0.000 1.233 82 P CA -0.128 63.135 63.100 0.272 0.000 0.789 82 P CB 0.907 32.678 31.700 0.119 0.000 0.951 83 E N 0.136 120.185 120.200 -0.252 0.000 2.437 83 E HA 0.153 4.503 4.350 0.000 0.000 0.263 83 E C 1.053 177.417 176.600 -0.393 0.000 1.030 83 E CA 0.818 56.624 56.400 -0.991 0.000 0.934 83 E CB -0.461 28.665 29.700 -0.956 0.000 0.943 83 E HN 0.790 nan 8.360 nan 0.000 0.444 84 G N 3.286 111.878 108.800 -0.346 0.000 2.148 84 G HA2 -0.312 3.648 3.960 0.000 0.000 0.254 84 G HA3 -0.312 3.648 3.960 0.000 0.000 0.254 84 G C 0.058 174.902 174.900 -0.093 0.000 0.981 84 G CA 0.734 45.727 45.100 -0.178 0.000 0.670 84 G HN 0.527 nan 8.290 nan 0.000 0.528 85 K N -0.385 119.992 120.400 -0.038 0.000 2.435 85 K HA 0.564 4.884 4.320 0.000 0.000 0.251 85 K C -0.876 175.774 176.600 0.082 0.000 0.954 85 K CA -0.884 55.416 56.287 0.021 0.000 0.820 85 K CB 1.257 33.790 32.500 0.055 0.000 1.292 85 K HN 0.149 nan 8.250 nan 0.000 0.436 86 N N 1.392 120.124 118.700 0.053 0.000 2.319 86 N HA 0.513 5.253 4.740 0.000 0.000 0.305 86 N C -1.947 173.639 175.510 0.126 0.000 1.103 86 N CA -0.515 52.587 53.050 0.087 0.000 0.815 86 N CB 1.919 40.374 38.487 -0.053 0.000 1.288 86 N HN 0.221 nan 8.380 nan 0.000 0.493 87 V N 0.972 121.034 119.914 0.247 0.000 2.808 87 V HA 0.807 4.927 4.120 0.000 0.000 0.308 87 V C -0.500 175.855 176.094 0.435 0.000 1.099 87 V CA -1.023 61.428 62.300 0.252 0.000 0.920 87 V CB 1.421 33.390 31.823 0.243 0.000 1.014 87 V HN 0.917 nan 8.190 nan 0.000 0.425 88 A N 3.837 126.820 122.820 0.272 0.000 2.312 88 A HA 0.960 5.280 4.320 0.000 0.000 0.326 88 A C -1.283 176.383 177.584 0.137 0.000 1.172 88 A CA -0.207 52.078 52.037 0.414 0.000 0.821 88 A CB 0.580 19.813 19.000 0.389 0.000 1.166 88 A HN 0.596 nan 8.150 nan 0.000 0.493 89 F N 0.739 120.760 119.950 0.119 0.000 2.556 89 F HA 0.506 5.033 4.527 0.000 0.000 0.314 89 F C 0.308 176.168 175.800 0.099 0.000 1.106 89 F CA -1.036 57.008 58.000 0.073 0.000 0.911 89 F CB 2.030 41.036 39.000 0.011 0.000 1.190 89 F HN 0.590 nan 8.300 nan 0.000 0.448 90 K N 1.736 122.285 120.400 0.250 0.000 2.414 90 K HA 0.284 4.604 4.320 0.000 0.000 0.272 90 K C -1.626 175.179 176.600 0.341 0.000 0.993 90 K CA 0.314 56.726 56.287 0.208 0.000 0.964 90 K CB 0.370 32.952 32.500 0.137 0.000 0.925 90 K HN 0.632 nan 8.250 nan 0.000 0.487 91 W N 3.840 125.153 121.300 0.021 0.000 4.198 91 W HA 0.206 4.866 4.660 0.000 0.000 0.255 91 W C -0.871 175.635 176.519 -0.022 0.000 1.304 91 W CA -0.625 56.721 57.345 0.002 0.000 1.276 91 W CB 0.567 30.024 29.460 -0.005 0.000 1.190 91 W HN 0.780 nan 8.180 nan 0.000 0.554 92 R N 3.429 123.633 120.500 -0.494 0.000 3.569 92 R HA -0.195 4.145 4.340 0.000 0.000 0.260 92 R C 1.012 177.128 176.300 -0.306 0.000 1.078 92 R CA 2.052 57.819 56.100 -0.555 0.000 0.716 92 R CB -1.491 28.183 30.300 -1.043 0.000 1.088 92 R HN 1.670 nan 8.270 nan 0.000 0.473 93 G N -0.589 108.119 108.800 -0.154 0.000 4.045 93 G HA2 -0.302 3.658 3.960 0.000 0.000 0.261 93 G HA3 -0.302 3.658 3.960 0.000 0.000 0.261 93 G C -0.373 174.487 174.900 -0.068 0.000 1.772 93 G CA 0.074 45.114 45.100 -0.099 0.000 1.264 93 G HN 0.127 nan 8.290 nan 0.000 0.609 94 K N 2.478 122.819 120.400 -0.099 0.000 2.219 94 K HA 0.442 4.762 4.320 0.000 0.000 0.258 94 K C -1.893 174.673 176.600 -0.056 0.000 1.008 94 K CA -1.318 54.920 56.287 -0.083 0.000 0.928 94 K CB 0.200 32.633 32.500 -0.112 0.000 0.983 94 K HN 0.224 nan 8.250 nan 0.000 0.484 95 P HA -0.084 nan 4.420 nan 0.000 0.275 95 P C -0.755 176.505 177.300 -0.068 0.000 1.271 95 P CA 0.014 63.068 63.100 -0.076 0.000 0.861 95 P CB 0.305 31.874 31.700 -0.218 0.000 1.071 96 L N -0.502 120.685 121.223 -0.059 0.000 2.710 96 L HA 0.465 4.805 4.340 0.000 0.000 0.262 96 L C -1.808 175.119 176.870 0.094 0.000 0.940 96 L CA -0.361 54.494 54.840 0.025 0.000 0.944 96 L CB 0.493 42.700 42.059 0.248 0.000 1.348 96 L HN 0.007 nan 8.230 nan 0.000 0.425 97 F N 4.390 124.410 119.950 0.117 0.000 2.377 97 F HA 0.800 5.327 4.527 0.000 0.000 0.328 97 F C 0.283 176.131 175.800 0.080 0.000 1.094 97 F CA -1.057 57.032 58.000 0.148 0.000 1.093 97 F CB 1.956 41.043 39.000 0.145 0.000 1.214 97 F HN 0.189 nan 8.300 nan 0.000 0.518 98 V N 2.947 123.079 119.914 0.363 0.000 2.614 98 V HA 0.363 4.483 4.120 0.000 0.000 0.281 98 V C -0.576 175.723 176.094 0.341 0.000 1.031 98 V CA -0.865 61.555 62.300 0.199 0.000 0.899 98 V CB 1.551 33.353 31.823 -0.034 0.000 1.037 98 V HN 0.735 nan 8.190 nan 0.000 0.456 99 R N 2.514 123.228 120.500 0.357 0.000 2.437 99 R HA 0.496 4.836 4.340 0.000 0.000 0.310 99 R C -0.579 175.922 176.300 0.336 0.000 0.955 99 R CA -0.652 55.637 56.100 0.316 0.000 0.851 99 R CB 1.170 31.594 30.300 0.206 0.000 1.161 99 R HN 0.893 nan 8.270 nan 0.000 0.446 100 H N 4.782 123.901 119.070 0.081 0.000 2.846 100 H HA 0.206 4.762 4.556 0.000 0.000 0.278 100 H C -0.489 174.653 175.328 -0.310 0.000 1.117 100 H CA -0.541 55.243 56.048 -0.441 0.000 1.406 100 H CB 0.470 29.907 29.762 -0.543 0.000 1.445 100 H HN 0.356 nan 8.280 nan 0.000 0.469 101 R N 3.101 123.538 120.500 -0.105 0.000 2.308 101 R HA 0.102 4.442 4.340 0.000 0.000 0.305 101 R C 0.282 176.469 176.300 -0.188 0.000 1.053 101 R CA -0.445 55.586 56.100 -0.115 0.000 0.957 101 R CB 1.135 31.412 30.300 -0.039 0.000 1.022 101 R HN 0.642 nan 8.270 nan 0.000 0.461 102 T N -0.841 113.594 114.554 -0.198 0.000 2.868 102 T HA -0.011 4.340 4.350 0.000 0.000 0.292 102 T C 1.043 175.674 174.700 -0.114 0.000 1.028 102 T CA -0.629 61.354 62.100 -0.195 0.000 1.059 102 T CB 1.503 70.268 68.868 -0.172 0.000 0.991 102 T HN 0.645 nan 8.240 nan 0.000 0.531 103 Q N 0.951 120.695 119.800 -0.092 0.000 2.500 103 Q HA 0.084 4.424 4.340 0.000 0.000 0.213 103 Q C 2.159 178.131 176.000 -0.045 0.000 0.974 103 Q CA 0.998 56.768 55.803 -0.054 0.000 0.918 103 Q CB -0.710 28.003 28.738 -0.042 0.000 0.980 103 Q HN 0.923 nan 8.270 nan 0.000 0.505 104 A N 0.328 123.113 122.820 -0.059 0.000 1.972 104 A HA -0.212 4.108 4.320 0.000 0.000 0.219 104 A C 1.596 179.155 177.584 -0.042 0.000 1.169 104 A CA 1.640 53.646 52.037 -0.051 0.000 0.635 104 A CB -0.179 18.785 19.000 -0.061 0.000 0.810 104 A HN 0.554 nan 8.150 nan 0.000 0.446 105 E N -0.520 119.654 120.200 -0.043 0.000 2.132 105 E HA 0.095 4.445 4.350 0.000 0.000 0.193 105 E C 1.727 178.324 176.600 -0.004 0.000 0.951 105 E CA 0.439 56.823 56.400 -0.026 0.000 0.843 105 E CB -0.261 29.420 29.700 -0.032 0.000 0.807 105 E HN 0.562 nan 8.360 nan 0.000 0.467 106 I N 2.582 123.148 120.570 -0.006 0.000 2.358 106 I HA -0.366 3.804 4.170 0.000 0.000 0.257 106 I C 1.804 177.938 176.117 0.028 0.000 1.123 106 I CA 0.881 62.191 61.300 0.017 0.000 1.393 106 I CB -0.600 37.403 38.000 0.005 0.000 1.073 106 I HN 0.169 nan 8.210 nan 0.000 0.437 107 N N 0.762 119.470 118.700 0.013 0.000 2.083 107 N HA -0.143 4.597 4.740 0.000 0.000 0.190 107 N C 1.799 177.320 175.510 0.018 0.000 1.047 107 N CA 1.173 54.233 53.050 0.017 0.000 0.845 107 N CB -0.593 37.896 38.487 0.003 0.000 1.025 107 N HN 0.455 nan 8.380 nan 0.000 0.428 108 Q N 0.903 120.707 119.800 0.007 0.000 2.082 108 Q HA -0.177 4.163 4.340 0.000 0.000 0.211 108 Q C 1.470 177.483 176.000 0.021 0.000 1.002 108 Q CA 1.358 57.166 55.803 0.007 0.000 0.868 108 Q CB -0.156 28.582 28.738 -0.001 0.000 0.931 108 Q HN 0.364 nan 8.270 nan 0.000 0.414 109 E N -0.467 119.754 120.200 0.035 0.000 2.401 109 E HA -0.109 4.241 4.350 0.000 0.000 0.199 109 E C 1.149 177.747 176.600 -0.003 0.000 1.023 109 E CA 1.025 57.451 56.400 0.043 0.000 0.859 109 E CB 0.050 29.794 29.700 0.073 0.000 0.780 109 E HN 0.392 nan 8.360 nan 0.000 0.523 110 A N 0.315 123.141 122.820 0.010 0.000 2.431 110 A HA 0.112 4.432 4.320 0.000 0.000 0.239 110 A C 0.859 178.438 177.584 -0.008 0.000 1.230 110 A CA -0.224 51.817 52.037 0.008 0.000 0.928 110 A CB 0.435 19.533 19.000 0.163 0.000 1.006 110 A HN -0.029 nan 8.150 nan 0.000 0.520 111 E N 0.575 120.770 120.200 -0.007 0.000 3.105 111 E HA 0.374 4.724 4.350 0.000 0.000 0.219 111 E C -1.300 175.297 176.600 -0.005 0.000 1.064 111 E CA -0.038 56.365 56.400 0.006 0.000 1.342 111 E CB 0.877 30.586 29.700 0.015 0.000 1.295 111 E HN 0.230 nan 8.360 nan 0.000 0.438 112 V N 0.182 120.079 119.914 -0.028 0.000 2.876 112 V HA 0.123 4.243 4.120 0.000 0.000 0.312 112 V C 0.050 176.140 176.094 -0.007 0.000 1.085 112 V CA -1.135 61.164 62.300 -0.002 0.000 0.945 112 V CB 2.270 34.109 31.823 0.027 0.000 1.017 112 V HN 0.212 nan 8.190 nan 0.000 0.428 113 D N 1.993 122.403 120.400 0.017 0.000 2.422 113 D HA -0.017 4.623 4.640 0.000 0.000 0.283 113 D C 1.082 177.392 176.300 0.017 0.000 1.428 113 D CA 0.422 54.435 54.000 0.021 0.000 1.117 113 D CB 1.154 41.972 40.800 0.029 0.000 1.120 113 D HN 0.365 nan 8.370 nan 0.000 0.543 114 V N 2.350 122.270 119.914 0.010 0.000 3.444 114 V HA -0.174 3.946 4.120 0.000 0.000 0.271 114 V C 2.219 178.332 176.094 0.032 0.000 1.188 114 V CA 1.504 63.811 62.300 0.012 0.000 1.168 114 V CB -0.404 31.432 31.823 0.022 0.000 0.810 114 V HN 0.488 nan 8.190 nan 0.000 0.500 115 S N -0.468 115.251 115.700 0.032 0.000 2.486 115 S HA 0.070 4.540 4.470 0.000 0.000 0.220 115 S C 1.394 176.011 174.600 0.029 0.000 1.011 115 S CA -0.038 58.181 58.200 0.032 0.000 0.921 115 S CB -0.143 63.075 63.200 0.031 0.000 0.785 115 S HN 0.596 nan 8.310 nan 0.000 0.517 116 K N 1.358 121.775 120.400 0.029 0.000 2.577 116 K HA 0.387 4.707 4.320 0.000 0.000 0.210 116 K C -0.655 175.961 176.600 0.027 0.000 1.048 116 K CA -0.085 56.220 56.287 0.029 0.000 1.188 116 K CB 0.032 32.552 32.500 0.033 0.000 0.910 116 K HN 0.384 nan 8.250 nan 0.000 0.483 117 L N 0.513 121.752 121.223 0.027 0.000 2.309 117 L HA 0.353 4.693 4.340 0.000 0.000 0.282 117 L C 1.612 178.500 176.870 0.030 0.000 1.036 117 L CA -0.607 54.248 54.840 0.025 0.000 0.806 117 L CB 1.519 43.597 42.059 0.031 0.000 1.220 117 L HN 0.097 nan 8.230 nan 0.000 0.429 118 R N 0.957 121.472 120.500 0.025 0.000 2.082 118 R HA -0.157 4.183 4.340 0.000 0.000 0.234 118 R C 0.177 176.526 176.300 0.081 0.000 1.136 118 R CA 1.635 57.762 56.100 0.045 0.000 0.935 118 R CB 0.169 30.488 30.300 0.031 0.000 0.842 118 R HN 0.610 nan 8.270 nan 0.000 0.430 119 D N 0.787 121.241 120.400 0.091 0.000 2.477 119 D HA 0.193 4.833 4.640 0.000 0.000 0.239 119 D C -2.504 173.830 176.300 0.056 0.000 1.102 119 D CA -2.552 51.498 54.000 0.083 0.000 0.901 119 D CB 1.235 42.109 40.800 0.123 0.000 1.026 119 D HN 0.094 nan 8.370 nan 0.000 0.515 120 P HA 0.073 nan 4.420 nan 0.000 0.266 120 P C -0.657 176.672 177.300 0.048 0.000 1.215 120 P CA 0.058 63.183 63.100 0.042 0.000 0.763 120 P CB 0.849 32.571 31.700 0.037 0.000 0.806 121 Q N 0.925 120.761 119.800 0.060 0.000 2.578 121 Q HA 0.263 4.603 4.340 0.000 0.000 0.284 121 Q C -1.155 174.907 176.000 0.105 0.000 0.960 121 Q CA -0.675 55.179 55.803 0.085 0.000 0.809 121 Q CB 2.005 30.792 28.738 0.082 0.000 1.462 121 Q HN 0.572 nan 8.270 nan 0.000 0.392 122 H N 1.452 120.556 119.070 0.057 0.000 2.467 122 H HA 0.067 4.623 4.556 0.000 0.000 0.326 122 H C 0.193 175.567 175.328 0.077 0.000 1.094 122 H CA 0.053 56.139 56.048 0.063 0.000 1.253 122 H CB 1.640 31.433 29.762 0.052 0.000 1.439 122 H HN 0.837 nan 8.280 nan 0.000 0.479 123 D N 3.815 124.283 120.400 0.113 0.000 2.244 123 D HA -0.211 4.429 4.640 0.000 0.000 0.197 123 D C 1.819 178.280 176.300 0.269 0.000 1.006 123 D CA 1.562 55.671 54.000 0.182 0.000 0.888 123 D CB 0.218 41.085 40.800 0.112 0.000 0.912 123 D HN 0.629 nan 8.370 nan 0.000 0.452 124 L N -0.120 121.350 121.223 0.412 0.000 1.988 124 L HA -0.121 4.219 4.340 0.000 0.000 0.207 124 L C 1.788 178.748 176.870 0.151 0.000 1.071 124 L CA 1.678 56.649 54.840 0.218 0.000 0.744 124 L CB -0.794 41.303 42.059 0.064 0.000 0.893 124 L HN 0.123 nan 8.230 nan 0.000 0.433 125 D N -1.105 119.377 120.400 0.136 0.000 2.358 125 D HA -0.086 4.554 4.640 0.000 0.000 0.241 125 D C 1.853 178.213 176.300 0.100 0.000 1.094 125 D CA 0.363 54.418 54.000 0.092 0.000 0.907 125 D CB -0.013 40.829 40.800 0.070 0.000 0.893 125 D HN 0.214 nan 8.370 nan 0.000 0.528 126 R N -0.026 120.557 120.500 0.139 0.000 2.103 126 R HA 0.181 4.521 4.340 0.000 0.000 0.212 126 R C 0.903 177.307 176.300 0.173 0.000 1.107 126 R CA 0.757 56.943 56.100 0.143 0.000 1.025 126 R CB 0.355 30.754 30.300 0.164 0.000 0.929 126 R HN 0.267 nan 8.270 nan 0.000 0.456 127 V N -2.079 117.966 119.914 0.219 0.000 3.302 127 V HA 0.398 4.518 4.120 0.000 0.000 0.304 127 V C 0.425 176.694 176.094 0.292 0.000 1.209 127 V CA -0.796 61.695 62.300 0.319 0.000 1.032 127 V CB 1.858 33.889 31.823 0.348 0.000 1.219 127 V HN -0.016 nan 8.190 nan 0.000 0.469 128 K N -1.056 119.607 120.400 0.438 0.000 2.354 128 K HA 0.374 4.694 4.320 0.000 0.000 0.210 128 K C 0.238 177.076 176.600 0.397 0.000 1.184 128 K CA -0.065 56.470 56.287 0.412 0.000 0.880 128 K CB 0.354 33.168 32.500 0.524 0.000 1.328 128 K HN 0.466 nan 8.250 nan 0.000 0.466 129 K N 2.176 122.899 120.400 0.540 0.000 2.281 129 K HA 0.194 4.514 4.320 0.000 0.000 0.272 129 K C -2.392 174.348 176.600 0.233 0.000 1.048 129 K CA -1.797 54.631 56.287 0.234 0.000 0.898 129 K CB 1.585 34.010 32.500 -0.126 0.000 1.128 129 K HN -0.169 nan 8.250 nan 0.000 0.460 130 P HA -0.242 nan 4.420 nan 0.000 0.222 130 P C 0.577 177.888 177.300 0.018 0.000 1.139 130 P CA 1.289 64.443 63.100 0.091 0.000 0.790 130 P CB 0.267 32.004 31.700 0.062 0.000 0.757 131 E N -2.481 117.669 120.200 -0.083 0.000 2.476 131 E HA -0.021 4.329 4.350 0.000 0.000 0.199 131 E C -0.180 176.106 176.600 -0.523 0.000 1.021 131 E CA 0.173 56.390 56.400 -0.304 0.000 0.907 131 E CB -0.134 29.300 29.700 -0.443 0.000 0.974 131 E HN 0.315 nan 8.360 nan 0.000 0.489 132 W N 0.737 122.104 121.300 0.112 0.000 2.739 132 W HA 0.535 5.195 4.660 0.000 0.000 0.331 132 W C -0.920 175.704 176.519 0.176 0.000 1.049 132 W CA -1.055 56.374 57.345 0.140 0.000 1.234 132 W CB 1.987 31.565 29.460 0.196 0.000 1.404 132 W HN -0.232 nan 8.180 nan 0.000 0.477 133 V N 5.886 126.020 119.914 0.367 0.000 2.531 133 V HA 0.646 4.766 4.120 0.000 0.000 0.301 133 V C -0.983 175.246 176.094 0.225 0.000 1.034 133 V CA -0.914 61.558 62.300 0.287 0.000 0.865 133 V CB 1.141 33.123 31.823 0.264 0.000 0.995 133 V HN 0.529 nan 8.190 nan 0.000 0.424 134 I N 7.797 128.449 120.570 0.136 0.000 2.447 134 I HA 0.602 4.772 4.170 0.000 0.000 0.287 134 I C -1.165 175.051 176.117 0.165 0.000 1.023 134 I CA -0.598 60.717 61.300 0.025 0.000 1.083 134 I CB 1.749 39.472 38.000 -0.460 0.000 1.245 134 I HN 0.535 nan 8.210 nan 0.000 0.434 135 L N 5.481 126.807 121.223 0.171 0.000 2.479 135 L HA 0.610 4.950 4.340 0.000 0.000 0.255 135 L C -0.630 176.255 176.870 0.024 0.000 1.026 135 L CA -1.017 53.904 54.840 0.134 0.000 0.842 135 L CB 0.994 43.131 42.059 0.130 0.000 1.444 135 L HN 0.092 nan 8.230 nan 0.000 0.409 136 V N 1.127 121.024 119.914 -0.028 0.000 2.389 136 V HA 0.412 4.532 4.120 0.000 0.000 0.264 136 V C 1.240 177.111 176.094 -0.372 0.000 1.049 136 V CA 0.074 62.293 62.300 -0.136 0.000 0.932 136 V CB 0.589 32.374 31.823 -0.063 0.000 1.011 136 V HN 0.960 nan 8.190 nan 0.000 0.475 137 G N 4.867 113.174 108.800 -0.822 0.000 2.819 137 G HA2 0.303 4.263 3.960 0.000 0.000 0.272 137 G HA3 0.303 4.263 3.960 0.000 0.000 0.272 137 G C -0.140 174.484 174.900 -0.461 0.000 0.701 137 G CA 0.115 44.544 45.100 -1.120 0.000 2.095 137 G HN 0.564 nan 8.290 nan 0.000 0.577 138 V N 1.173 120.907 119.914 -0.299 0.000 2.569 138 V HA 0.184 4.304 4.120 0.000 0.000 0.301 138 V C 0.384 176.397 176.094 -0.135 0.000 1.044 138 V CA -1.541 60.657 62.300 -0.170 0.000 0.874 138 V CB 1.230 32.974 31.823 -0.130 0.000 1.002 138 V HN 0.459 nan 8.190 nan 0.000 0.424 139 C N 4.551 123.808 119.300 -0.073 0.000 2.611 139 C HA 0.162 4.622 4.460 0.000 0.000 0.416 139 C C 2.224 177.269 174.990 0.091 0.000 1.366 139 C CA 0.929 59.973 59.018 0.044 0.000 1.761 139 C CB 0.354 28.182 27.740 0.146 0.000 2.619 139 C HN 1.131 nan 8.230 nan 0.000 0.606 140 T N 1.809 116.466 114.554 0.171 0.000 3.118 140 T HA -0.086 4.264 4.350 0.000 0.000 0.260 140 T C 1.456 176.210 174.700 0.089 0.000 1.139 140 T CA 1.555 63.724 62.100 0.115 0.000 1.085 140 T CB -0.524 68.433 68.868 0.147 0.000 0.934 140 T HN 0.941 nan 8.240 nan 0.000 0.518 141 H N 1.320 120.403 119.070 0.021 0.000 2.368 141 H HA 0.181 4.737 4.556 0.000 0.000 0.303 141 H C 0.777 176.089 175.328 -0.027 0.000 1.043 141 H CA 1.091 57.124 56.048 -0.025 0.000 1.238 141 H CB -0.049 29.726 29.762 0.021 0.000 1.417 141 H HN 0.312 nan 8.280 nan 0.000 0.548 142 L N 0.198 121.320 121.223 -0.169 0.000 3.347 142 L HA 0.250 4.590 4.340 0.000 0.000 0.306 142 L C 0.891 177.720 176.870 -0.067 0.000 1.301 142 L CA 0.402 55.104 54.840 -0.230 0.000 0.985 142 L CB 1.551 43.376 42.059 -0.391 0.000 1.400 142 L HN 0.831 nan 8.230 nan 0.000 0.601 143 G N -0.654 108.134 108.800 -0.019 0.000 2.179 143 G HA2 -0.275 3.685 3.960 0.000 0.000 0.260 143 G HA3 -0.275 3.685 3.960 0.000 0.000 0.260 143 G C 0.437 175.326 174.900 -0.018 0.000 0.977 143 G CA 0.112 45.199 45.100 -0.021 0.000 0.641 143 G HN 0.391 nan 8.290 nan 0.000 0.533 144 c N 0.002 118.603 118.600 0.002 0.000 2.649 144 c HA 0.522 5.092 4.570 0.000 0.000 0.377 144 c C 1.402 175.485 174.090 -0.011 0.000 1.321 144 c CA -0.448 55.874 56.329 -0.011 0.000 2.368 144 c CB 1.135 43.631 42.510 -0.024 0.000 2.597 144 c HN 0.432 nan 8.230 nan 0.000 0.678 145 V N 4.129 124.043 119.914 -0.000 0.000 2.408 145 V HA 0.194 4.314 4.120 0.000 0.000 0.267 145 V C -2.003 174.140 176.094 0.082 0.000 1.047 145 V CA -0.904 61.413 62.300 0.029 0.000 0.937 145 V CB 0.482 32.343 31.823 0.064 0.000 0.999 145 V HN 0.773 nan 8.190 nan 0.000 0.472 146 P HA 0.213 nan 4.420 nan 0.000 0.268 146 P C -0.252 177.205 177.300 0.261 0.000 1.204 146 P CA -0.003 63.175 63.100 0.130 0.000 0.768 146 P CB 0.465 32.141 31.700 -0.041 0.000 0.842 147 I N 2.160 122.882 120.570 0.253 0.000 2.371 147 I HA 0.272 4.442 4.170 0.000 0.000 0.290 147 I C 0.838 177.122 176.117 0.279 0.000 1.028 147 I CA -0.574 60.871 61.300 0.242 0.000 1.345 147 I CB 0.885 39.011 38.000 0.210 0.000 1.407 147 I HN 0.337 nan 8.210 nan 0.000 0.501 148 A N 5.927 128.843 122.820 0.160 0.000 2.401 148 A HA 0.269 4.589 4.320 0.000 0.000 0.259 148 A C 0.590 178.106 177.584 -0.114 0.000 1.103 148 A CA -0.214 51.773 52.037 -0.083 0.000 0.789 148 A CB 0.029 18.904 19.000 -0.208 0.000 1.035 148 A HN 0.917 nan 8.150 nan 0.000 0.491 149 N N -0.064 118.502 118.700 -0.224 0.000 2.771 149 N HA -0.149 4.591 4.740 0.000 0.000 0.249 149 N C -0.365 175.136 175.510 -0.015 0.000 1.069 149 N CA 1.281 54.262 53.050 -0.116 0.000 0.688 149 N CB -1.601 36.832 38.487 -0.090 0.000 0.928 149 N HN 1.358 nan 8.380 nan 0.000 0.551 150 S N -2.444 113.285 115.700 0.049 0.000 2.565 150 S HA 0.886 5.356 4.470 0.000 0.000 0.269 150 S C 0.259 174.974 174.600 0.192 0.000 1.153 150 S CA 0.306 58.569 58.200 0.105 0.000 0.835 150 S CB 2.618 65.917 63.200 0.165 0.000 1.122 150 S HN 1.365 nan 8.310 nan 0.000 0.462 151 G N 1.025 109.889 108.800 0.107 0.000 2.526 151 G HA2 0.040 4.000 3.960 0.000 0.000 0.250 151 G HA3 0.040 4.000 3.960 0.000 0.000 0.250 151 G C -1.026 173.952 174.900 0.130 0.000 1.289 151 G CA 0.064 45.332 45.100 0.280 0.000 0.947 151 G HN 0.812 nan 8.290 nan 0.000 0.517 152 D N -0.149 120.324 120.400 0.122 0.000 2.462 152 D HA 0.313 4.953 4.640 0.000 0.000 0.221 152 D C 0.329 176.506 176.300 -0.206 0.000 1.173 152 D CA 0.270 54.214 54.000 -0.094 0.000 0.831 152 D CB 0.320 40.953 40.800 -0.278 0.000 1.001 152 D HN 0.183 nan 8.370 nan 0.000 0.499 153 F N 0.271 120.212 119.950 -0.014 0.000 2.814 153 F HA 0.291 4.818 4.527 0.000 0.000 0.326 153 F C 1.589 177.402 175.800 0.022 0.000 1.159 153 F CA -0.841 57.168 58.000 0.015 0.000 1.234 153 F CB 0.694 39.730 39.000 0.061 0.000 1.016 153 F HN -0.049 nan 8.300 nan 0.000 0.510 154 G N 0.739 109.595 108.800 0.093 0.000 2.352 154 G HA2 -0.262 3.698 3.960 0.000 0.000 0.295 154 G HA3 -0.262 3.698 3.960 0.000 0.000 0.295 154 G C 1.026 175.922 174.900 -0.007 0.000 0.991 154 G CA 0.682 45.793 45.100 0.018 0.000 0.796 154 G HN 0.727 nan 8.290 nan 0.000 0.511 155 G N -1.138 107.702 108.800 0.067 0.000 2.583 155 G HA2 0.602 4.562 3.960 0.000 0.000 0.214 155 G HA3 0.602 4.562 3.960 0.000 0.000 0.214 155 G C -0.159 174.555 174.900 -0.309 0.000 2.072 155 G CA 0.014 45.079 45.100 -0.058 0.000 0.745 155 G HN 0.418 nan 8.290 nan 0.000 0.762 156 Y N -2.179 118.278 120.300 0.261 0.000 2.644 156 Y HA 0.671 5.221 4.550 0.000 0.000 0.338 156 Y C -1.553 174.596 175.900 0.415 0.000 1.119 156 Y CA -1.287 56.963 58.100 0.250 0.000 1.060 156 Y CB 1.962 40.514 38.460 0.153 0.000 1.294 156 Y HN 0.395 nan 8.280 nan 0.000 0.472 157 Y N 0.731 121.251 120.300 0.366 0.000 2.386 157 Y HA 0.539 5.089 4.550 0.000 0.000 0.334 157 Y C -1.192 174.819 175.900 0.185 0.000 1.002 157 Y CA -1.775 56.462 58.100 0.228 0.000 1.068 157 Y CB 1.405 39.956 38.460 0.151 0.000 1.203 157 Y HN 0.886 nan 8.280 nan 0.000 0.443 158 C N 9.887 128.949 119.300 -0.397 0.000 2.303 158 C HA 0.423 4.883 4.460 0.000 0.000 0.341 158 C C -1.212 173.325 174.990 -0.755 0.000 1.244 158 C CA -1.878 56.938 59.018 -0.336 0.000 1.765 158 C CB 0.187 27.882 27.740 -0.075 0.000 2.379 158 C HN 0.779 nan 8.230 nan 0.000 0.530 159 P HA 0.036 nan 4.420 nan 0.000 0.242 159 P C 1.144 178.291 177.300 -0.254 0.000 1.197 159 P CA 0.805 63.726 63.100 -0.299 0.000 0.765 159 P CB -0.089 31.571 31.700 -0.066 0.000 0.936 160 c N -1.289 117.123 118.600 -0.315 0.000 2.522 160 c HA 0.063 4.633 4.570 0.000 0.000 0.280 160 c C 1.703 175.328 174.090 -0.776 0.000 1.303 160 c CA 0.918 56.947 56.329 -0.500 0.000 1.709 160 c CB -1.617 40.623 42.510 -0.450 0.000 2.071 160 c HN 0.394 nan 8.230 nan 0.000 0.492 161 H N -1.637 117.401 119.070 -0.054 0.000 3.124 161 H HA 0.355 4.911 4.556 0.000 0.000 0.250 161 H C 0.989 176.247 175.328 -0.117 0.000 1.184 161 H CA 0.539 56.563 56.048 -0.039 0.000 1.013 161 H CB 0.015 29.800 29.762 0.038 0.000 1.891 161 H HN 0.337 nan 8.280 nan 0.000 0.687 162 G N 1.334 110.031 108.800 -0.172 0.000 2.326 162 G HA2 -0.266 3.694 3.960 0.000 0.000 0.286 162 G HA3 -0.266 3.694 3.960 0.000 0.000 0.286 162 G C -0.332 174.420 174.900 -0.247 0.000 1.096 162 G CA 0.239 45.231 45.100 -0.180 0.000 1.003 162 G HN 0.289 nan 8.290 nan 0.000 0.503 163 S N 1.030 116.524 115.700 -0.343 0.000 2.457 163 S HA 0.539 5.009 4.470 0.000 0.000 0.289 163 S C 0.025 174.450 174.600 -0.291 0.000 1.163 163 S CA -0.664 57.353 58.200 -0.305 0.000 1.078 163 S CB 0.747 63.808 63.200 -0.232 0.000 0.987 163 S HN 0.425 nan 8.310 nan 0.000 0.482 164 H N 2.705 121.688 119.070 -0.145 0.000 2.519 164 H HA 0.322 4.878 4.556 0.000 0.000 0.316 164 H C -1.022 174.121 175.328 -0.309 0.000 1.065 164 H CA -0.071 55.959 56.048 -0.032 0.000 1.264 164 H CB 0.605 30.329 29.762 -0.064 0.000 1.413 164 H HN 0.536 nan 8.280 nan 0.000 0.465 165 Y N 1.409 121.833 120.300 0.206 0.000 2.487 165 Y HA 0.108 4.658 4.550 0.000 0.000 0.337 165 Y C 0.744 176.800 175.900 0.261 0.000 1.076 165 Y CA -0.905 57.306 58.100 0.186 0.000 1.115 165 Y CB 1.147 39.772 38.460 0.275 0.000 1.235 165 Y HN 0.625 nan 8.280 nan 0.000 0.468 166 D N 0.136 120.761 120.400 0.376 0.000 2.511 166 D HA 0.388 5.028 4.640 0.000 0.000 0.276 166 D C 0.758 177.246 176.300 0.313 0.000 1.220 166 D CA -0.412 53.794 54.000 0.343 0.000 1.077 166 D CB 0.385 41.356 40.800 0.286 0.000 1.126 166 D HN 0.516 nan 8.370 nan 0.000 0.583 167 A N -0.955 121.986 122.820 0.201 0.000 2.209 167 A HA -0.000 4.320 4.320 0.000 0.000 0.212 167 A C 1.865 179.579 177.584 0.217 0.000 1.158 167 A CA 1.159 53.279 52.037 0.137 0.000 0.742 167 A CB -0.803 18.236 19.000 0.065 0.000 0.790 167 A HN 0.388 nan 8.150 nan 0.000 0.472 168 S N -1.590 114.256 115.700 0.244 0.000 2.524 168 S HA 0.364 4.834 4.470 0.000 0.000 0.215 168 S C 1.280 176.051 174.600 0.285 0.000 0.986 168 S CA 1.134 59.477 58.200 0.237 0.000 0.911 168 S CB -0.273 63.036 63.200 0.181 0.000 0.805 168 S HN 1.716 nan 8.310 nan 0.000 0.501 169 G N 1.718 110.745 108.800 0.377 0.000 2.147 169 G HA2 -0.233 3.727 3.960 0.000 0.000 0.244 169 G HA3 -0.233 3.727 3.960 0.000 0.000 0.244 169 G C -0.055 175.075 174.900 0.384 0.000 1.005 169 G CA 0.008 45.318 45.100 0.350 0.000 0.713 169 G HN 0.546 nan 8.290 nan 0.000 0.515 170 R N -0.689 120.024 120.500 0.355 0.000 2.404 170 R HA 0.571 4.911 4.340 0.000 0.000 0.291 170 R C 0.294 176.717 176.300 0.205 0.000 1.025 170 R CA -0.982 55.284 56.100 0.276 0.000 0.991 170 R CB 1.199 31.594 30.300 0.160 0.000 1.053 170 R HN 0.229 nan 8.270 nan 0.000 0.479 171 I N 2.855 123.467 120.570 0.070 0.000 2.505 171 I HA -0.001 4.169 4.170 0.000 0.000 0.287 171 I C 0.631 176.596 176.117 -0.254 0.000 1.104 171 I CA 0.438 61.567 61.300 -0.285 0.000 1.387 171 I CB 0.411 38.280 38.000 -0.219 0.000 1.404 171 I HN 0.539 nan 8.210 nan 0.000 0.528 172 R N 5.776 126.016 120.500 -0.435 0.000 2.257 172 R HA 0.305 4.645 4.340 0.000 0.000 0.195 172 R C 0.161 176.166 176.300 -0.492 0.000 0.921 172 R CA 0.179 55.943 56.100 -0.561 0.000 1.069 172 R CB -0.055 29.473 30.300 -1.287 0.000 1.115 172 R HN 0.592 nan 8.270 nan 0.000 0.571 173 K N -0.634 119.521 120.400 -0.408 0.000 2.551 173 K HA 0.441 4.761 4.320 0.000 0.000 0.269 173 K C -0.955 175.584 176.600 -0.101 0.000 0.949 173 K CA 0.105 56.305 56.287 -0.145 0.000 0.849 173 K CB 2.064 34.568 32.500 0.005 0.000 1.411 173 K HN 0.185 nan 8.250 nan 0.000 0.432 174 G N 2.031 110.795 108.800 -0.060 0.000 2.434 174 G HA2 -0.085 3.875 3.960 0.000 0.000 0.671 174 G HA3 -0.085 3.875 3.960 0.000 0.000 0.671 174 G C -2.419 172.369 174.900 -0.188 0.000 1.280 174 G CA -0.330 44.698 45.100 -0.121 0.000 0.975 174 G HN 0.440 nan 8.290 nan 0.000 0.510 175 P HA 0.338 nan 4.420 nan 0.000 0.239 175 P C 1.053 178.125 177.300 -0.380 0.000 1.188 175 P CA 1.208 64.078 63.100 -0.382 0.000 0.794 175 P CB 0.103 31.430 31.700 -0.622 0.000 0.937 176 A N 2.999 125.624 122.820 -0.325 0.000 2.565 176 A HA 0.126 4.446 4.320 0.000 0.000 0.237 176 A C -0.847 176.648 177.584 -0.148 0.000 1.053 176 A CA -0.550 51.398 52.037 -0.149 0.000 0.755 176 A CB -0.338 18.613 19.000 -0.082 0.000 0.980 176 A HN 0.146 nan 8.150 nan 0.000 0.506 177 P HA 0.027 nan 4.420 nan 0.000 0.220 177 P C -0.296 176.930 177.300 -0.124 0.000 1.154 177 P CA 1.197 64.109 63.100 -0.313 0.000 0.830 177 P CB 0.181 31.466 31.700 -0.691 0.000 0.803 178 Y N -0.863 119.475 120.300 0.063 0.000 2.693 178 Y HA 0.409 4.959 4.550 0.000 0.000 0.331 178 Y C 0.874 176.864 175.900 0.150 0.000 1.092 178 Y CA -2.159 55.988 58.100 0.079 0.000 1.131 178 Y CB -0.275 38.227 38.460 0.070 0.000 1.318 178 Y HN -0.254 nan 8.280 nan 0.000 0.510 179 N N 0.869 119.770 118.700 0.336 0.000 2.524 179 N HA 0.276 5.016 4.740 0.000 0.000 0.283 179 N C -0.580 175.086 175.510 0.260 0.000 1.142 179 N CA -0.470 52.770 53.050 0.317 0.000 0.984 179 N CB 0.855 39.473 38.487 0.219 0.000 1.155 179 N HN 0.509 nan 8.380 nan 0.000 0.467 180 L N 0.780 122.119 121.223 0.194 0.000 2.628 180 L HA -0.104 4.236 4.340 0.000 0.000 0.292 180 L C 1.402 178.304 176.870 0.053 0.000 1.250 180 L CA 0.548 55.383 54.840 -0.007 0.000 0.892 180 L CB 0.047 41.984 42.059 -0.204 0.000 1.138 180 L HN 0.499 nan 8.230 nan 0.000 0.502 181 E N 2.304 122.523 120.200 0.031 0.000 2.413 181 E HA 0.153 4.503 4.350 0.000 0.000 0.263 181 E C -1.154 175.489 176.600 0.072 0.000 1.015 181 E CA -0.511 55.919 56.400 0.049 0.000 0.916 181 E CB 0.939 30.654 29.700 0.026 0.000 0.947 181 E HN 0.308 nan 8.360 nan 0.000 0.440 182 V N 7.177 127.145 119.914 0.090 0.000 2.398 182 V HA 0.355 4.475 4.120 0.000 0.000 0.286 182 V C -1.731 174.439 176.094 0.127 0.000 1.026 182 V CA -1.371 61.010 62.300 0.135 0.000 0.868 182 V CB 1.083 32.983 31.823 0.128 0.000 0.982 182 V HN 0.777 nan 8.190 nan 0.000 0.443 183 P HA 0.349 nan 4.420 nan 0.000 0.279 183 P C -0.560 176.817 177.300 0.130 0.000 1.276 183 P CA -0.416 62.822 63.100 0.229 0.000 0.801 183 P CB 0.853 32.796 31.700 0.404 0.000 1.127 184 T N 1.308 115.918 114.554 0.094 0.000 2.727 184 T HA 0.457 4.807 4.350 0.000 0.000 0.298 184 T C -0.136 174.554 174.700 -0.015 0.000 0.942 184 T CA -0.001 62.065 62.100 -0.057 0.000 0.997 184 T CB -0.496 68.359 68.868 -0.022 0.000 0.917 184 T HN 0.397 nan 8.240 nan 0.000 0.487 185 Y N 0.415 120.642 120.300 -0.122 0.000 2.790 185 Y HA 0.792 5.342 4.550 0.000 0.000 0.323 185 Y C -0.582 175.172 175.900 -0.244 0.000 1.230 185 Y CA -1.709 56.256 58.100 -0.225 0.000 1.121 185 Y CB 1.635 39.889 38.460 -0.343 0.000 1.328 185 Y HN 0.502 nan 8.280 nan 0.000 0.514 186 Q N 0.763 120.540 119.800 -0.039 0.000 2.364 186 Q HA 0.328 4.668 4.340 0.000 0.000 0.251 186 Q C -2.259 173.666 176.000 -0.125 0.000 0.927 186 Q CA -0.550 55.202 55.803 -0.085 0.000 0.924 186 Q CB 1.296 30.004 28.738 -0.050 0.000 1.419 186 Q HN 0.723 nan 8.270 nan 0.000 0.427 187 F N 4.052 124.028 119.950 0.044 0.000 2.662 187 F HA 0.042 4.569 4.527 0.000 0.000 0.343 187 F C 1.487 177.261 175.800 -0.044 0.000 1.302 187 F CA 0.070 58.047 58.000 -0.039 0.000 1.142 187 F CB 0.285 39.271 39.000 -0.024 0.000 1.524 187 F HN 0.460 nan 8.300 nan 0.000 0.668 188 V N 0.052 120.009 119.914 0.072 0.000 3.646 188 V HA 0.463 4.583 4.120 0.000 0.000 0.277 188 V C 0.906 177.013 176.094 0.021 0.000 1.274 188 V CA 0.672 62.993 62.300 0.034 0.000 1.164 188 V CB -0.786 31.033 31.823 -0.006 0.000 0.926 188 V HN 0.507 nan 8.190 nan 0.000 0.442 189 G N -0.835 107.982 108.800 0.028 0.000 3.022 189 G HA2 0.425 4.385 3.960 0.000 0.000 0.284 189 G HA3 0.425 4.385 3.960 0.000 0.000 0.284 189 G C -0.393 174.504 174.900 -0.006 0.000 1.375 189 G CA 0.228 45.328 45.100 -0.000 0.000 0.902 189 G HN 0.091 nan 8.290 nan 0.000 0.538 190 D N -0.175 120.215 120.400 -0.018 0.000 2.162 190 D HA -0.003 4.637 4.640 0.000 0.000 0.205 190 D C 0.229 176.506 176.300 -0.039 0.000 0.964 190 D CA 1.242 55.230 54.000 -0.020 0.000 0.847 190 D CB 0.454 41.249 40.800 -0.009 0.000 0.988 190 D HN 0.575 nan 8.370 nan 0.000 0.480 191 D N 0.186 120.557 120.400 -0.048 0.000 3.078 191 D HA 0.181 4.821 4.640 0.000 0.000 0.363 191 D C -0.477 175.758 176.300 -0.109 0.000 1.391 191 D CA -0.381 53.572 54.000 -0.078 0.000 0.754 191 D CB 0.015 40.801 40.800 -0.023 0.000 1.238 191 D HN -0.021 nan 8.370 nan 0.000 0.500 192 L N 0.755 121.912 121.223 -0.110 0.000 2.620 192 L HA 0.402 4.742 4.340 0.000 0.000 0.261 192 L C -1.893 174.910 176.870 -0.111 0.000 0.978 192 L CA -0.857 53.913 54.840 -0.117 0.000 0.897 192 L CB 1.631 43.645 42.059 -0.075 0.000 1.207 192 L HN -0.003 nan 8.230 nan 0.000 0.425 193 V N 5.806 125.607 119.914 -0.188 0.000 2.630 193 V HA 0.819 4.939 4.120 0.000 0.000 0.305 193 V C -0.985 174.934 176.094 -0.293 0.000 1.046 193 V CA -0.308 61.863 62.300 -0.216 0.000 0.934 193 V CB 2.191 33.810 31.823 -0.339 0.000 1.003 193 V HN 0.489 nan 8.190 nan 0.000 0.451 194 V N 6.482 126.233 119.914 -0.272 0.000 2.487 194 V HA 0.566 4.686 4.120 0.000 0.000 0.298 194 V C -0.197 175.739 176.094 -0.264 0.000 1.028 194 V CA -0.442 61.705 62.300 -0.256 0.000 0.860 194 V CB 1.704 33.433 31.823 -0.157 0.000 0.991 194 V HN 0.748 nan 8.190 nan 0.000 0.427 195 V N 2.957 122.660 119.914 -0.352 0.000 2.994 195 V HA 1.043 5.163 4.120 0.000 0.000 0.318 195 V C 0.664 176.614 176.094 -0.240 0.000 1.085 195 V CA 0.339 62.441 62.300 -0.330 0.000 0.998 195 V CB 1.398 32.834 31.823 -0.644 0.000 1.063 195 V HN 1.388 nan 8.190 nan 0.000 0.447 196 G N 0.000 108.797 108.800 -0.005 0.000 5.446 196 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 196 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 196 G CA 0.000 45.271 45.100 0.285 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925