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 3l72_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 0.000 176.120 176.094 0.043 0.000 1.182 1 V CA 0.000 62.328 62.300 0.047 0.000 1.235 1 V CB 0.000 31.841 31.823 0.029 0.000 1.184 2 H N 1.385 120.459 119.070 0.006 0.000 2.521 2 H HA 0.009 4.565 4.556 0.000 0.000 0.286 2 H C 1.156 176.489 175.328 0.008 0.000 1.034 2 H CA 1.927 57.980 56.048 0.008 0.000 1.278 2 H CB -0.264 29.503 29.762 0.008 0.000 1.386 2 H HN 0.787 nan 8.280 nan 0.000 0.567 3 N N 1.113 119.452 118.700 -0.603 0.000 2.309 3 N HA -0.101 4.639 4.740 0.000 0.000 0.182 3 N C 0.440 175.834 175.510 -0.194 0.000 1.018 3 N CA 1.038 53.801 53.050 -0.478 0.000 0.876 3 N CB -0.009 38.266 38.487 -0.354 0.000 0.972 3 N HN 0.407 nan 8.380 nan 0.000 0.434 4 D N 0.809 121.138 120.400 -0.119 0.000 2.349 4 D HA 0.050 4.690 4.640 0.000 0.000 0.224 4 D C 0.281 176.562 176.300 -0.031 0.000 1.029 4 D CA 0.178 54.144 54.000 -0.057 0.000 0.879 4 D CB 0.338 41.117 40.800 -0.035 0.000 0.906 4 D HN -0.025 nan 8.370 nan 0.000 0.528 5 V N 1.170 121.069 119.914 -0.024 0.000 2.509 5 V HA 0.406 4.526 4.120 0.000 0.000 0.284 5 V C 0.465 176.565 176.094 0.011 0.000 1.047 5 V CA -0.289 62.016 62.300 0.008 0.000 0.952 5 V CB 1.549 33.397 31.823 0.041 0.000 0.988 5 V HN 0.105 nan 8.190 nan 0.000 0.469 6 T N 1.036 115.601 114.554 0.017 0.000 2.916 6 T HA 0.541 4.891 4.350 0.000 0.000 0.298 6 T C -0.712 174.010 174.700 0.036 0.000 1.031 6 T CA -0.739 61.374 62.100 0.022 0.000 0.993 6 T CB 1.504 70.377 68.868 0.008 0.000 1.045 6 T HN 0.224 nan 8.240 nan 0.000 0.454 7 V N 4.197 124.147 119.914 0.060 0.000 2.425 7 V HA 0.179 4.299 4.120 0.000 0.000 0.276 7 V C -1.459 174.676 176.094 0.069 0.000 1.017 7 V CA -0.908 61.454 62.300 0.104 0.000 1.062 7 V CB -0.645 31.266 31.823 0.146 0.000 0.997 7 V HN 0.811 nan 8.190 nan 0.000 0.476 8 P HA -0.047 nan 4.420 nan 0.000 0.273 8 P C -0.391 176.760 177.300 -0.249 0.000 1.237 8 P CA -0.111 62.891 63.100 -0.163 0.000 0.813 8 P CB 0.313 31.847 31.700 -0.277 0.000 0.930 9 D N -0.510 119.721 120.400 -0.283 0.000 2.295 9 D HA 0.168 4.808 4.640 0.000 0.000 0.248 9 D C -0.591 175.497 176.300 -0.353 0.000 1.154 9 D CA -0.010 53.870 54.000 -0.200 0.000 0.857 9 D CB -0.131 40.600 40.800 -0.115 0.000 1.117 9 D HN 0.158 nan 8.370 nan 0.000 0.468 10 F N 2.091 122.093 119.950 0.087 0.000 2.750 10 F HA 0.161 4.688 4.527 0.000 0.000 0.297 10 F C 2.001 177.860 175.800 0.098 0.000 1.138 10 F CA -0.305 57.794 58.000 0.165 0.000 1.346 10 F CB 0.384 39.478 39.000 0.156 0.000 0.965 10 F HN 0.308 nan 8.300 nan 0.000 0.514 11 S N 0.624 116.378 115.700 0.090 0.000 2.356 11 S HA -0.233 4.237 4.470 0.000 0.000 0.223 11 S C 2.506 177.076 174.600 -0.049 0.000 1.032 11 S CA 1.280 59.496 58.200 0.027 0.000 1.005 11 S CB -0.376 62.811 63.200 -0.022 0.000 0.867 11 S HN 0.480 nan 8.310 nan 0.000 0.449 12 A N 0.140 122.838 122.820 -0.203 0.000 2.042 12 A HA -0.161 4.159 4.320 0.000 0.000 0.222 12 A C 1.585 178.853 177.584 -0.527 0.000 1.167 12 A CA 1.734 53.487 52.037 -0.473 0.000 0.649 12 A CB -0.634 17.880 19.000 -0.810 0.000 0.809 12 A HN 0.679 nan 8.150 nan 0.000 0.457 13 Y N -1.941 118.423 120.300 0.107 0.000 2.430 13 Y HA 0.300 4.850 4.550 0.000 0.000 0.254 13 Y C 1.147 177.094 175.900 0.079 0.000 1.088 13 Y CA -0.726 57.438 58.100 0.107 0.000 1.267 13 Y CB 0.069 38.633 38.460 0.172 0.000 1.204 13 Y HN 0.054 nan 8.280 nan 0.000 0.515 14 R N 1.602 122.234 120.500 0.219 0.000 2.811 14 R HA 0.141 4.481 4.340 0.000 0.000 0.265 14 R C 0.297 176.640 176.300 0.071 0.000 1.026 14 R CA -0.058 56.120 56.100 0.130 0.000 1.142 14 R CB 0.445 30.812 30.300 0.112 0.000 1.027 14 R HN 0.155 nan 8.270 nan 0.000 0.465 15 R N 1.097 121.622 120.500 0.041 0.000 2.649 15 R HA -0.034 4.306 4.340 0.000 0.000 0.270 15 R C 1.329 177.629 176.300 0.000 0.000 1.105 15 R CA -0.384 55.723 56.100 0.012 0.000 1.193 15 R CB 0.380 30.676 30.300 -0.006 0.000 1.120 15 R HN 0.734 nan 8.270 nan 0.000 0.561 16 E N 1.333 121.521 120.200 -0.019 0.000 2.026 16 E HA -0.290 4.060 4.350 0.000 0.000 0.206 16 E C 0.816 177.405 176.600 -0.017 0.000 1.028 16 E CA 2.067 58.453 56.400 -0.023 0.000 0.845 16 E CB 0.003 29.679 29.700 -0.040 0.000 0.772 16 E HN 0.514 nan 8.360 nan 0.000 0.462 17 D N 0.249 120.634 120.400 -0.024 0.000 2.158 17 D HA -0.161 4.479 4.640 0.000 0.000 0.197 17 D C 1.747 178.042 176.300 -0.008 0.000 0.995 17 D CA 1.709 55.698 54.000 -0.018 0.000 0.846 17 D CB -0.176 40.609 40.800 -0.025 0.000 0.941 17 D HN 0.301 nan 8.370 nan 0.000 0.456 18 V N -0.978 118.935 119.914 -0.003 0.000 3.189 18 V HA 0.249 4.369 4.120 0.000 0.000 0.366 18 V C 1.371 177.477 176.094 0.019 0.000 1.313 18 V CA -0.043 62.261 62.300 0.006 0.000 1.302 18 V CB 0.157 31.983 31.823 0.005 0.000 1.260 18 V HN -0.123 nan 8.190 nan 0.000 0.484 19 M N 0.928 120.537 119.600 0.015 0.000 2.486 19 M HA 0.374 4.854 4.480 0.000 0.000 0.264 19 M C 0.676 176.987 176.300 0.018 0.000 1.125 19 M CA 0.886 56.199 55.300 0.021 0.000 1.144 19 M CB 0.183 32.789 32.600 0.011 0.000 1.353 19 M HN 0.495 nan 8.290 nan 0.000 0.466 20 D N 0.570 120.977 120.400 0.011 0.000 2.365 20 D HA 0.370 5.010 4.640 0.000 0.000 0.237 20 D C 0.732 177.039 176.300 0.012 0.000 1.190 20 D CA 0.185 54.190 54.000 0.009 0.000 0.867 20 D CB 1.160 41.962 40.800 0.003 0.000 1.050 20 D HN 0.324 nan 8.370 nan 0.000 0.491 21 A N 3.186 126.016 122.820 0.016 0.000 2.292 21 A HA -0.035 4.285 4.320 0.000 0.000 0.205 21 A C 1.359 178.950 177.584 0.013 0.000 1.243 21 A CA 1.356 53.404 52.037 0.019 0.000 0.783 21 A CB -0.593 18.419 19.000 0.021 0.000 0.760 21 A HN 0.599 nan 8.150 nan 0.000 0.498 22 T N -5.021 109.539 114.554 0.009 0.000 3.275 22 T HA 0.309 4.659 4.350 0.000 0.000 0.298 22 T C 0.032 174.735 174.700 0.005 0.000 0.988 22 T CA 0.145 62.249 62.100 0.007 0.000 0.936 22 T CB 0.090 68.961 68.868 0.005 0.000 1.159 22 T HN 0.056 nan 8.240 nan 0.000 0.519 23 T N 1.939 116.496 114.554 0.005 0.000 2.840 23 T HA 0.507 4.857 4.350 0.000 0.000 0.287 23 T C -0.181 174.521 174.700 0.003 0.000 0.991 23 T CA -0.536 61.565 62.100 0.003 0.000 0.964 23 T CB 1.663 70.532 68.868 0.001 0.000 0.954 23 T HN 0.215 nan 8.240 nan 0.000 0.438 24 S N 2.526 118.227 115.700 0.002 0.000 2.887 24 S HA -0.025 4.445 4.470 0.000 0.000 0.337 24 S C 1.706 176.307 174.600 0.000 0.000 1.209 24 S CA -0.009 58.192 58.200 0.002 0.000 1.186 24 S CB -0.196 63.005 63.200 0.002 0.000 0.925 24 S HN 0.832 nan 8.310 nan 0.000 0.522 25 S N 4.473 120.173 115.700 0.000 0.000 2.500 25 S HA -0.081 4.389 4.470 0.000 0.000 0.239 25 S C 1.500 176.097 174.600 -0.005 0.000 0.989 25 S CA 0.326 58.525 58.200 -0.003 0.000 0.951 25 S CB -0.173 63.025 63.200 -0.003 0.000 0.759 25 S HN 0.796 nan 8.310 nan 0.000 0.523 26 Q N 1.556 121.355 119.800 -0.003 0.000 2.437 26 Q HA -0.037 4.303 4.340 0.000 0.000 0.210 26 Q C 2.262 178.261 176.000 -0.002 0.000 0.972 26 Q CA 1.662 57.464 55.803 -0.002 0.000 0.903 26 Q CB -0.838 27.901 28.738 0.000 0.000 0.967 26 Q HN 0.963 nan 8.270 nan 0.000 0.486 27 T N -2.148 112.404 114.554 -0.003 0.000 2.852 27 T HA -0.048 4.302 4.350 0.000 0.000 0.256 27 T C 1.949 176.646 174.700 -0.005 0.000 1.038 27 T CA 1.095 63.193 62.100 -0.003 0.000 1.141 27 T CB -0.320 68.547 68.868 -0.003 0.000 0.869 27 T HN 0.257 nan 8.240 nan 0.000 0.439 28 S N 2.124 117.818 115.700 -0.009 0.000 2.603 28 S HA 0.037 4.507 4.470 0.000 0.000 0.220 28 S C 2.151 176.741 174.600 -0.016 0.000 0.967 28 S CA 0.513 58.704 58.200 -0.014 0.000 0.920 28 S CB -0.703 62.486 63.200 -0.019 0.000 0.773 28 S HN 0.728 nan 8.310 nan 0.000 0.529 29 S N 3.249 118.941 115.700 -0.013 0.000 2.354 29 S HA -0.236 4.234 4.470 0.000 0.000 0.219 29 S C 1.725 176.313 174.600 -0.020 0.000 1.035 29 S CA 1.257 59.447 58.200 -0.018 0.000 1.037 29 S CB -0.920 62.273 63.200 -0.011 0.000 0.956 29 S HN 0.652 nan 8.310 nan 0.000 0.428 30 E N 1.148 121.345 120.200 -0.006 0.000 2.267 30 E HA -0.165 4.185 4.350 0.000 0.000 0.197 30 E C 1.616 178.220 176.600 0.006 0.000 0.998 30 E CA 1.252 57.654 56.400 0.004 0.000 0.830 30 E CB -0.334 29.376 29.700 0.016 0.000 0.751 30 E HN 0.590 nan 8.360 nan 0.000 0.491 31 D N 0.599 121.000 120.400 0.002 0.000 2.091 31 D HA -0.050 4.590 4.640 0.000 0.000 0.199 31 D C 1.931 178.242 176.300 0.017 0.000 0.980 31 D CA 0.857 54.863 54.000 0.010 0.000 0.831 31 D CB 0.067 40.862 40.800 -0.009 0.000 0.987 31 D HN -0.002 nan 8.370 nan 0.000 0.460 32 R N 0.208 120.702 120.500 -0.010 0.000 2.120 32 R HA -0.037 4.303 4.340 0.000 0.000 0.234 32 R C 2.095 178.376 176.300 -0.032 0.000 1.123 32 R CA 0.997 57.093 56.100 -0.007 0.000 0.975 32 R CB 0.059 30.341 30.300 -0.030 0.000 0.866 32 R HN 0.147 nan 8.270 nan 0.000 0.446 33 K N -0.619 119.712 120.400 -0.115 0.000 2.098 33 K HA 0.029 4.349 4.320 0.000 0.000 0.203 33 K C 2.171 178.604 176.600 -0.278 0.000 1.051 33 K CA 0.956 57.038 56.287 -0.342 0.000 0.957 33 K CB -0.068 32.210 32.500 -0.369 0.000 0.738 33 K HN 0.228 nan 8.250 nan 0.000 0.447 34 G N 1.095 109.868 108.800 -0.046 0.000 2.450 34 G HA2 -0.278 3.682 3.960 0.000 0.000 0.220 34 G HA3 -0.278 3.682 3.960 0.000 0.000 0.220 34 G C 1.283 176.246 174.900 0.105 0.000 1.130 34 G CA 0.568 45.709 45.100 0.067 0.000 0.760 34 G HN 0.204 nan 8.290 nan 0.000 0.557 35 F N 2.102 122.024 119.950 -0.047 0.000 2.074 35 F HA -0.000 4.527 4.527 0.000 0.000 0.293 35 F C 2.905 178.696 175.800 -0.016 0.000 1.116 35 F CA 1.748 59.734 58.000 -0.024 0.000 1.212 35 F CB -0.530 38.450 39.000 -0.034 0.000 0.998 35 F HN 0.140 nan 8.300 nan 0.000 0.471 36 S N -0.388 115.249 115.700 -0.105 0.000 2.370 36 S HA -0.248 4.222 4.470 0.000 0.000 0.226 36 S C 2.023 176.575 174.600 -0.079 0.000 1.033 36 S CA 1.635 59.719 58.200 -0.193 0.000 1.011 36 S CB -0.988 62.145 63.200 -0.113 0.000 0.852 36 S HN 0.546 nan 8.310 nan 0.000 0.457 37 Y N 0.530 120.778 120.300 -0.086 0.000 2.352 37 Y HA -0.100 4.450 4.550 0.000 0.000 0.292 37 Y C 2.367 178.206 175.900 -0.101 0.000 1.136 37 Y CA 0.199 58.256 58.100 -0.072 0.000 1.227 37 Y CB -0.133 38.308 38.460 -0.031 0.000 0.991 37 Y HN 0.215 nan 8.280 nan 0.000 0.545 38 L N -0.464 120.769 121.223 0.017 0.000 2.027 38 L HA -0.165 4.175 4.340 0.000 0.000 0.206 38 L C 2.145 178.940 176.870 -0.126 0.000 1.074 38 L CA 1.309 56.115 54.840 -0.057 0.000 0.745 38 L CB -0.802 41.205 42.059 -0.086 0.000 0.898 38 L HN -0.061 nan 8.230 nan 0.000 0.433 39 V N -0.402 119.359 119.914 -0.254 0.000 2.231 39 V HA -0.369 3.751 4.120 0.000 0.000 0.248 39 V C 2.486 178.517 176.094 -0.106 0.000 1.054 39 V CA 2.449 64.610 62.300 -0.231 0.000 1.015 39 V CB -1.360 30.277 31.823 -0.311 0.000 0.638 39 V HN 0.574 nan 8.190 nan 0.000 0.444 40 T N 0.500 115.018 114.554 -0.059 0.000 2.607 40 T HA -0.253 4.097 4.350 0.000 0.000 0.267 40 T C 2.065 176.746 174.700 -0.032 0.000 1.049 40 T CA 2.021 64.107 62.100 -0.023 0.000 1.162 40 T CB -0.666 68.215 68.868 0.021 0.000 0.863 40 T HN 0.599 nan 8.240 nan 0.000 0.424 41 A N 1.018 123.819 122.820 -0.030 0.000 1.948 41 A HA -0.199 4.121 4.320 0.000 0.000 0.220 41 A C 2.537 180.102 177.584 -0.031 0.000 1.177 41 A CA 2.375 54.392 52.037 -0.034 0.000 0.636 41 A CB -1.322 17.662 19.000 -0.026 0.000 0.815 41 A HN 0.521 nan 8.150 nan 0.000 0.449 42 T N -0.053 114.477 114.554 -0.040 0.000 2.737 42 T HA 0.041 4.391 4.350 0.000 0.000 0.265 42 T C 2.279 176.961 174.700 -0.031 0.000 1.038 42 T CA 1.524 63.601 62.100 -0.038 0.000 1.144 42 T CB -0.486 68.350 68.868 -0.054 0.000 0.866 42 T HN 0.634 nan 8.240 nan 0.000 0.434 43 A N 0.610 123.410 122.820 -0.034 0.000 1.948 43 A HA -0.169 4.151 4.320 0.000 0.000 0.220 43 A C 2.695 180.271 177.584 -0.013 0.000 1.177 43 A CA 1.706 53.729 52.037 -0.023 0.000 0.636 43 A CB -1.386 17.599 19.000 -0.025 0.000 0.815 43 A HN 0.642 nan 8.150 nan 0.000 0.449 44 C N -1.446 117.843 119.300 -0.017 0.000 2.432 44 C HA -0.063 4.397 4.460 0.000 0.000 0.277 44 C C 2.742 177.732 174.990 0.000 0.000 1.249 44 C CA 1.039 60.049 59.018 -0.013 0.000 1.725 44 C CB -1.279 26.447 27.740 -0.023 0.000 2.028 44 C HN 0.477 nan 8.230 nan 0.000 0.477 45 V N 1.529 121.443 119.914 -0.000 0.000 2.343 45 V HA -0.230 3.890 4.120 0.000 0.000 0.247 45 V C 2.719 178.838 176.094 0.042 0.000 1.051 45 V CA 2.238 64.547 62.300 0.016 0.000 1.036 45 V CB -1.336 30.488 31.823 0.001 0.000 0.654 45 V HN 0.609 nan 8.190 nan 0.000 0.451 46 A N -0.167 122.666 122.820 0.022 0.000 1.908 46 A HA -0.244 4.076 4.320 0.000 0.000 0.218 46 A C 2.409 180.043 177.584 0.085 0.000 1.181 46 A CA 2.655 54.714 52.037 0.036 0.000 0.627 46 A CB -0.986 18.016 19.000 0.004 0.000 0.818 46 A HN 0.517 nan 8.150 nan 0.000 0.445 47 T N 0.224 114.805 114.554 0.045 0.000 2.737 47 T HA 0.032 4.382 4.350 0.000 0.000 0.265 47 T C 2.273 176.992 174.700 0.032 0.000 1.038 47 T CA 1.527 63.646 62.100 0.031 0.000 1.144 47 T CB -0.556 68.315 68.868 0.005 0.000 0.866 47 T HN 0.616 nan 8.240 nan 0.000 0.434 48 A N 0.721 123.560 122.820 0.033 0.000 1.958 48 A HA -0.186 4.134 4.320 0.000 0.000 0.221 48 A C 2.052 179.652 177.584 0.026 0.000 1.178 48 A CA 1.931 53.979 52.037 0.019 0.000 0.642 48 A CB -1.071 17.944 19.000 0.025 0.000 0.816 48 A HN 0.610 nan 8.150 nan 0.000 0.453 49 Y N 0.318 120.596 120.300 -0.036 0.000 2.060 49 Y HA -0.063 4.487 4.550 0.000 0.000 0.276 49 Y C 2.762 178.634 175.900 -0.047 0.000 1.127 49 Y CA 1.615 59.693 58.100 -0.037 0.000 1.104 49 Y CB -0.924 37.517 38.460 -0.031 0.000 0.983 49 Y HN 0.312 nan 8.280 nan 0.000 0.483 50 A N 0.933 123.756 122.820 0.005 0.000 1.884 50 A HA -0.298 4.022 4.320 0.000 0.000 0.219 50 A C 2.451 179.922 177.584 -0.190 0.000 1.197 50 A CA 2.959 54.938 52.037 -0.097 0.000 0.637 50 A CB -1.809 17.205 19.000 0.023 0.000 0.827 50 A HN 0.742 nan 8.150 nan 0.000 0.450 51 A N -0.316 122.427 122.820 -0.128 0.000 1.859 51 A HA -0.243 4.077 4.320 0.000 0.000 0.217 51 A C 2.197 179.675 177.584 -0.177 0.000 1.198 51 A CA 2.441 54.394 52.037 -0.139 0.000 0.629 51 A CB -0.582 18.367 19.000 -0.086 0.000 0.830 51 A HN 0.483 nan 8.150 nan 0.000 0.446 52 K N 0.182 120.478 120.400 -0.173 0.000 2.044 52 K HA -0.233 4.087 4.320 0.000 0.000 0.210 52 K C 1.702 178.167 176.600 -0.224 0.000 1.049 52 K CA 2.145 58.327 56.287 -0.175 0.000 0.927 52 K CB -0.689 31.716 32.500 -0.159 0.000 0.713 52 K HN 0.540 nan 8.250 nan 0.000 0.443 53 N N 0.654 119.159 118.700 -0.326 0.000 2.043 53 N HA -0.150 4.590 4.740 0.000 0.000 0.193 53 N C 2.060 177.407 175.510 -0.272 0.000 1.037 53 N CA 1.621 54.484 53.050 -0.311 0.000 0.851 53 N CB -0.512 37.727 38.487 -0.415 0.000 1.027 53 N HN 0.024 nan 8.380 nan 0.000 0.422 54 V N 1.482 121.198 119.914 -0.329 0.000 2.287 54 V HA -0.194 3.926 4.120 0.000 0.000 0.248 54 V C 2.585 178.365 176.094 -0.522 0.000 1.053 54 V CA 1.311 63.305 62.300 -0.510 0.000 1.027 54 V CB -0.624 30.857 31.823 -0.570 0.000 0.646 54 V HN 0.061 nan 8.190 nan 0.000 0.447 55 V N -0.218 119.507 119.914 -0.315 0.000 2.332 55 V HA -0.312 3.808 4.120 0.000 0.000 0.248 55 V C 2.551 178.597 176.094 -0.081 0.000 1.055 55 V CA 2.686 64.889 62.300 -0.161 0.000 1.038 55 V CB -1.048 30.714 31.823 -0.103 0.000 0.651 55 V HN 0.641 nan 8.190 nan 0.000 0.450 56 T N -0.354 114.136 114.554 -0.106 0.000 2.580 56 T HA -0.317 4.033 4.350 0.000 0.000 0.265 56 T C 1.904 176.595 174.700 -0.014 0.000 1.063 56 T CA 2.150 64.213 62.100 -0.061 0.000 1.170 56 T CB -0.353 68.461 68.868 -0.090 0.000 0.863 56 T HN 0.587 nan 8.240 nan 0.000 0.418 57 Q N 0.059 119.839 119.800 -0.033 0.000 2.014 57 Q HA -0.120 4.220 4.340 0.000 0.000 0.207 57 Q C 2.229 178.370 176.000 0.236 0.000 0.993 57 Q CA 1.848 57.689 55.803 0.064 0.000 0.850 57 Q CB -0.509 28.250 28.738 0.035 0.000 0.916 57 Q HN 0.565 nan 8.270 nan 0.000 0.417 58 F N 0.278 120.208 119.950 -0.033 0.000 2.095 58 F HA -0.251 4.276 4.527 -0.000 0.000 0.298 58 F C 2.303 178.086 175.800 -0.027 0.000 1.104 58 F CA 0.026 58.009 58.000 -0.028 0.000 1.232 58 F CB -0.133 38.850 39.000 -0.028 0.000 0.987 58 F HN 0.131 nan 8.300 nan 0.000 0.475 59 I N 0.584 121.257 120.570 0.172 0.000 2.264 59 I HA -0.276 3.894 4.170 0.000 0.000 0.248 59 I C 2.617 178.763 176.117 0.047 0.000 1.111 59 I CA 1.837 63.183 61.300 0.078 0.000 1.382 59 I CB -1.499 36.525 38.000 0.041 0.000 1.060 59 I HN 0.133 nan 8.210 nan 0.000 0.418 60 S N -0.131 115.599 115.700 0.051 0.000 2.489 60 S HA -0.106 4.364 4.470 0.000 0.000 0.228 60 S C 2.129 176.743 174.600 0.023 0.000 0.995 60 S CA 0.864 59.081 58.200 0.028 0.000 0.934 60 S CB -0.593 62.620 63.200 0.023 0.000 0.771 60 S HN 0.526 nan 8.310 nan 0.000 0.522 61 S N 2.508 118.230 115.700 0.036 0.000 2.387 61 S HA -0.060 4.410 4.470 0.000 0.000 0.230 61 S C 1.783 176.374 174.600 -0.015 0.000 1.035 61 S CA 1.166 59.368 58.200 0.004 0.000 1.014 61 S CB -0.850 62.334 63.200 -0.027 0.000 0.836 61 S HN 0.607 nan 8.310 nan 0.000 0.466 62 L N 2.055 123.271 121.223 -0.011 0.000 2.291 62 L HA 0.070 4.410 4.340 0.000 0.000 0.214 62 L C 1.709 178.568 176.870 -0.020 0.000 1.120 62 L CA 0.502 55.330 54.840 -0.020 0.000 0.799 62 L CB -0.699 41.350 42.059 -0.016 0.000 0.925 62 L HN 0.477 nan 8.230 nan 0.000 0.446 63 S N 0.287 115.979 115.700 -0.014 0.000 2.634 63 S HA 0.481 4.951 4.470 0.000 0.000 0.261 63 S C 0.520 175.107 174.600 -0.021 0.000 1.271 63 S CA -0.543 57.647 58.200 -0.017 0.000 0.985 63 S CB 1.081 64.273 63.200 -0.012 0.000 0.968 63 S HN 0.149 nan 8.310 nan 0.000 0.568 64 A N 1.956 124.761 122.820 -0.025 0.000 2.591 64 A HA 0.376 4.696 4.320 0.000 0.000 0.244 64 A C 0.935 178.505 177.584 -0.023 0.000 1.031 64 A CA 0.134 52.154 52.037 -0.029 0.000 0.767 64 A CB -1.134 17.846 19.000 -0.033 0.000 0.942 64 A HN 1.305 nan 8.150 nan 0.000 0.514 65 S N 2.377 118.061 115.700 -0.026 0.000 2.632 65 S HA 0.545 5.015 4.470 0.000 0.000 0.267 65 S C 1.538 176.127 174.600 -0.018 0.000 1.276 65 S CA -0.277 57.911 58.200 -0.021 0.000 0.998 65 S CB 1.169 64.355 63.200 -0.023 0.000 0.953 65 S HN 1.726 nan 8.310 nan 0.000 0.547 66 A N 1.852 124.664 122.820 -0.013 0.000 1.896 66 A HA -0.292 4.028 4.320 0.000 0.000 0.220 66 A C 1.964 179.541 177.584 -0.012 0.000 1.206 66 A CA 2.300 54.331 52.037 -0.010 0.000 0.647 66 A CB -1.499 17.497 19.000 -0.007 0.000 0.828 66 A HN 1.019 nan 8.150 nan 0.000 0.455 67 D N -0.060 120.331 120.400 -0.015 0.000 2.084 67 D HA -0.129 4.511 4.640 0.000 0.000 0.194 67 D C 1.822 178.108 176.300 -0.023 0.000 0.990 67 D CA 1.836 55.826 54.000 -0.016 0.000 0.826 67 D CB -1.183 39.606 40.800 -0.018 0.000 0.971 67 D HN 0.279 nan 8.370 nan 0.000 0.453 68 V N 0.831 120.727 119.914 -0.030 0.000 2.594 68 V HA -0.164 3.956 4.120 0.000 0.000 0.253 68 V C 2.728 178.798 176.094 -0.040 0.000 1.069 68 V CA 0.927 63.201 62.300 -0.043 0.000 1.082 68 V CB -0.528 31.266 31.823 -0.048 0.000 0.680 68 V HN 0.201 nan 8.190 nan 0.000 0.469 69 L N -0.162 121.045 121.223 -0.026 0.000 2.179 69 L HA -0.017 4.323 4.340 0.000 0.000 0.208 69 L C 2.631 179.497 176.870 -0.007 0.000 1.096 69 L CA 1.118 55.947 54.840 -0.018 0.000 0.779 69 L CB -0.565 41.487 42.059 -0.011 0.000 0.922 69 L HN 0.357 nan 8.230 nan 0.000 0.443 70 A N -0.064 122.752 122.820 -0.006 0.000 2.015 70 A HA -0.090 4.230 4.320 0.000 0.000 0.219 70 A C 1.976 179.567 177.584 0.012 0.000 1.163 70 A CA 1.098 53.137 52.037 0.004 0.000 0.646 70 A CB -0.405 18.597 19.000 0.002 0.000 0.806 70 A HN 0.421 nan 8.150 nan 0.000 0.448 71 L N -0.407 120.814 121.223 -0.004 0.000 2.592 71 L HA 0.051 4.391 4.340 0.000 0.000 0.227 71 L C 2.383 179.244 176.870 -0.015 0.000 1.127 71 L CA 0.601 55.438 54.840 -0.006 0.000 0.884 71 L CB -0.156 41.879 42.059 -0.041 0.000 1.065 71 L HN 0.464 nan 8.230 nan 0.000 0.457 72 S N 1.201 116.902 115.700 0.001 0.000 2.374 72 S HA -0.148 4.322 4.470 0.000 0.000 0.227 72 S C 0.919 175.611 174.600 0.153 0.000 1.037 72 S CA 1.182 59.391 58.200 0.015 0.000 1.024 72 S CB 0.078 63.290 63.200 0.021 0.000 0.861 72 S HN 0.584 nan 8.310 nan 0.000 0.456 73 K N -0.696 119.825 120.400 0.202 0.000 2.466 73 K HA 0.687 5.007 4.320 0.000 0.000 0.260 73 K C -1.241 175.489 176.600 0.217 0.000 1.011 73 K CA -1.056 55.419 56.287 0.313 0.000 0.871 73 K CB 1.447 34.031 32.500 0.140 0.000 1.404 73 K HN 0.267 nan 8.250 nan 0.000 0.450 74 I N 0.637 121.250 120.570 0.072 0.000 2.802 74 I HA 0.249 4.419 4.170 0.000 0.000 0.298 74 I C -1.778 174.227 176.117 -0.187 0.000 1.176 74 I CA -0.639 60.633 61.300 -0.046 0.000 1.025 74 I CB 2.514 40.485 38.000 -0.048 0.000 1.243 74 I HN 0.919 nan 8.210 nan 0.000 0.424 75 E N 7.550 127.646 120.200 -0.174 0.000 2.199 75 E HA 0.609 4.959 4.350 0.000 0.000 0.265 75 E C -1.640 174.797 176.600 -0.272 0.000 0.882 75 E CA -0.751 55.523 56.400 -0.210 0.000 0.759 75 E CB 2.286 31.909 29.700 -0.128 0.000 1.148 75 E HN 0.499 nan 8.360 nan 0.000 0.412 76 I N 2.443 122.793 120.570 -0.367 0.000 2.493 76 I HA 0.306 4.476 4.170 0.000 0.000 0.298 76 I C -0.057 175.903 176.117 -0.263 0.000 0.998 76 I CA -1.178 59.855 61.300 -0.444 0.000 1.137 76 I CB 1.956 39.499 38.000 -0.763 0.000 1.310 76 I HN 0.506 nan 8.210 nan 0.000 0.445 77 K N 5.691 126.006 120.400 -0.142 0.000 2.284 77 K HA 0.312 4.632 4.320 0.000 0.000 0.287 77 K C 0.769 177.343 176.600 -0.043 0.000 1.081 77 K CA -0.347 55.904 56.287 -0.060 0.000 0.910 77 K CB 0.694 33.201 32.500 0.012 0.000 1.088 77 K HN 0.661 nan 8.250 nan 0.000 0.478 78 L N 2.508 123.672 121.223 -0.099 0.000 2.261 78 L HA -0.178 4.162 4.340 0.000 0.000 0.216 78 L C 1.785 178.795 176.870 0.233 0.000 1.114 78 L CA 0.799 55.596 54.840 -0.072 0.000 0.777 78 L CB -0.271 41.735 42.059 -0.088 0.000 0.910 78 L HN 0.632 nan 8.230 nan 0.000 0.440 79 S N -0.884 114.909 115.700 0.155 0.000 2.406 79 S HA -0.174 4.296 4.470 0.000 0.000 0.228 79 S C 1.585 176.293 174.600 0.181 0.000 1.020 79 S CA 0.941 59.242 58.200 0.168 0.000 0.965 79 S CB -0.192 63.073 63.200 0.107 0.000 0.798 79 S HN 0.451 nan 8.310 nan 0.000 0.488 80 D N 0.846 121.346 120.400 0.166 0.000 2.352 80 D HA 0.066 4.706 4.640 0.000 0.000 0.232 80 D C -0.295 176.144 176.300 0.231 0.000 1.055 80 D CA 0.325 54.429 54.000 0.174 0.000 0.891 80 D CB 0.094 40.993 40.800 0.166 0.000 0.897 80 D HN 0.322 nan 8.370 nan 0.000 0.529 81 I N 3.047 123.805 120.570 0.312 0.000 2.495 81 I HA 0.229 4.399 4.170 0.000 0.000 0.277 81 I C -2.285 174.145 176.117 0.521 0.000 1.045 81 I CA -1.831 59.720 61.300 0.419 0.000 1.135 81 I CB 2.173 40.490 38.000 0.529 0.000 1.241 81 I HN -0.213 nan 8.210 nan 0.000 0.469 82 P HA 0.168 nan 4.420 nan 0.000 0.274 82 P C -0.544 176.792 177.300 0.059 0.000 1.246 82 P CA -0.325 62.898 63.100 0.206 0.000 0.795 82 P CB 0.913 32.668 31.700 0.092 0.000 1.006 83 E N -0.426 119.577 120.200 -0.327 0.000 2.354 83 E HA 0.323 4.673 4.350 0.000 0.000 0.269 83 E C 1.074 177.554 176.600 -0.200 0.000 1.036 83 E CA 0.346 56.428 56.400 -0.530 0.000 0.876 83 E CB -0.102 29.191 29.700 -0.678 0.000 1.009 83 E HN 0.801 nan 8.360 nan 0.000 0.416 84 G N 2.717 111.438 108.800 -0.132 0.000 2.234 84 G HA2 -0.238 3.722 3.960 0.000 0.000 0.260 84 G HA3 -0.238 3.722 3.960 0.000 0.000 0.260 84 G C 0.043 174.922 174.900 -0.034 0.000 0.987 84 G CA 0.052 45.108 45.100 -0.074 0.000 0.625 84 G HN 0.333 nan 8.290 nan 0.000 0.532 85 K N 0.577 120.979 120.400 0.004 0.000 2.244 85 K HA 0.494 4.814 4.320 0.000 0.000 0.260 85 K C -0.490 176.158 176.600 0.081 0.000 0.951 85 K CA -0.937 55.367 56.287 0.029 0.000 0.826 85 K CB 1.613 34.137 32.500 0.039 0.000 1.108 85 K HN 0.252 nan 8.250 nan 0.000 0.433 86 N N 1.057 119.778 118.700 0.034 0.000 2.473 86 N HA 0.387 5.127 4.740 0.000 0.000 0.291 86 N C -1.342 174.199 175.510 0.051 0.000 1.083 86 N CA -0.450 52.629 53.050 0.049 0.000 0.951 86 N CB 1.031 39.474 38.487 -0.074 0.000 1.164 86 N HN 0.161 nan 8.380 nan 0.000 0.480 87 V N 1.193 121.181 119.914 0.124 0.000 2.638 87 V HA 0.799 4.919 4.120 0.000 0.000 0.306 87 V C -0.579 175.609 176.094 0.156 0.000 1.052 87 V CA -1.047 61.295 62.300 0.071 0.000 0.885 87 V CB 1.331 33.207 31.823 0.089 0.000 0.999 87 V HN 0.860 nan 8.190 nan 0.000 0.424 88 A N 4.256 127.106 122.820 0.049 0.000 2.331 88 A HA 0.960 5.280 4.320 0.000 0.000 0.320 88 A C -1.210 176.360 177.584 -0.023 0.000 1.138 88 A CA -0.282 51.919 52.037 0.272 0.000 0.790 88 A CB 0.732 20.034 19.000 0.504 0.000 1.206 88 A HN 0.574 nan 8.150 nan 0.000 0.470 89 F N 0.818 120.850 119.950 0.137 0.000 2.594 89 F HA 0.535 5.062 4.527 -0.000 0.000 0.335 89 F C 0.648 176.501 175.800 0.088 0.000 1.058 89 F CA -0.855 57.198 58.000 0.089 0.000 0.981 89 F CB 1.619 40.651 39.000 0.054 0.000 1.289 89 F HN 0.467 nan 8.300 nan 0.000 0.490 90 K N 1.593 122.160 120.400 0.278 0.000 2.267 90 K HA 0.169 4.489 4.320 0.000 0.000 0.282 90 K C -1.917 174.835 176.600 0.253 0.000 1.078 90 K CA -0.211 56.191 56.287 0.191 0.000 0.903 90 K CB 0.557 33.126 32.500 0.115 0.000 1.111 90 K HN 0.723 nan 8.250 nan 0.000 0.475 91 W N 5.500 126.798 121.300 -0.004 0.000 2.538 91 W HA 0.310 4.970 4.660 0.000 0.000 0.322 91 W C -0.295 176.191 176.519 -0.055 0.000 1.028 91 W CA -0.684 56.641 57.345 -0.035 0.000 1.228 91 W CB 0.777 30.201 29.460 -0.059 0.000 1.356 91 W HN 0.773 nan 8.180 nan 0.000 0.452 92 R N 4.659 124.861 120.500 -0.496 0.000 3.251 92 R HA -0.224 4.116 4.340 0.000 0.000 0.249 92 R C 1.216 177.344 176.300 -0.285 0.000 0.949 92 R CA 1.246 57.021 56.100 -0.542 0.000 0.645 92 R CB -1.573 28.152 30.300 -0.957 0.000 1.065 92 R HN 1.326 nan 8.270 nan 0.000 0.452 93 G N -0.722 107.986 108.800 -0.154 0.000 2.353 93 G HA2 -0.415 3.545 3.960 0.000 0.000 0.258 93 G HA3 -0.415 3.545 3.960 0.000 0.000 0.258 93 G C 0.240 175.095 174.900 -0.075 0.000 1.013 93 G CA 1.265 46.307 45.100 -0.098 0.000 0.622 93 G HN 0.441 nan 8.290 nan 0.000 0.535 94 K N 0.919 121.267 120.400 -0.087 0.000 2.166 94 K HA 0.557 4.877 4.320 0.000 0.000 0.245 94 K C -2.653 173.926 176.600 -0.034 0.000 0.967 94 K CA -2.216 54.027 56.287 -0.074 0.000 0.863 94 K CB 1.591 34.031 32.500 -0.100 0.000 1.107 94 K HN -0.023 nan 8.250 nan 0.000 0.436 95 P HA 0.047 nan 4.420 nan 0.000 0.272 95 P C -1.334 175.862 177.300 -0.173 0.000 1.223 95 P CA -0.351 62.672 63.100 -0.129 0.000 0.784 95 P CB 0.467 32.010 31.700 -0.262 0.000 0.923 96 L N 3.547 124.740 121.223 -0.050 0.000 2.372 96 L HA 0.506 4.846 4.340 0.000 0.000 0.273 96 L C -1.614 175.359 176.870 0.172 0.000 0.989 96 L CA -0.430 54.404 54.840 -0.011 0.000 0.841 96 L CB 0.171 42.269 42.059 0.065 0.000 1.225 96 L HN 0.068 nan 8.230 nan 0.000 0.414 97 F N 5.222 125.192 119.950 0.034 0.000 2.411 97 F HA 0.520 5.047 4.527 0.000 0.000 0.355 97 F C 0.247 176.099 175.800 0.087 0.000 1.117 97 F CA -0.877 57.176 58.000 0.088 0.000 1.139 97 F CB 1.523 40.544 39.000 0.035 0.000 1.120 97 F HN 0.113 nan 8.300 nan 0.000 0.493 98 V N 5.211 125.349 119.914 0.372 0.000 2.380 98 V HA 0.351 4.471 4.120 0.000 0.000 0.272 98 V C -0.006 176.309 176.094 0.368 0.000 1.011 98 V CA -0.812 61.645 62.300 0.263 0.000 0.826 98 V CB 1.187 33.069 31.823 0.098 0.000 1.040 98 V HN 0.688 nan 8.190 nan 0.000 0.441 99 R N 2.160 122.905 120.500 0.409 0.000 2.540 99 R HA 0.482 4.822 4.340 0.000 0.000 0.287 99 R C -0.537 176.106 176.300 0.570 0.000 0.980 99 R CA -0.643 55.706 56.100 0.415 0.000 0.966 99 R CB 1.115 31.586 30.300 0.284 0.000 1.106 99 R HN 0.802 nan 8.270 nan 0.000 0.480 100 H N 4.080 123.338 119.070 0.313 0.000 2.690 100 H HA 0.246 4.802 4.556 0.000 0.000 0.280 100 H C -0.480 174.782 175.328 -0.110 0.000 1.138 100 H CA -0.731 55.275 56.048 -0.069 0.000 1.241 100 H CB 0.383 30.035 29.762 -0.183 0.000 1.394 100 H HN 0.389 nan 8.280 nan 0.000 0.489 101 R N 2.933 123.482 120.500 0.082 0.000 2.370 101 R HA 0.028 4.368 4.340 0.000 0.000 0.309 101 R C 0.589 176.815 176.300 -0.123 0.000 1.059 101 R CA -0.074 56.023 56.100 -0.006 0.000 0.981 101 R CB 0.569 30.893 30.300 0.041 0.000 0.972 101 R HN 0.628 nan 8.270 nan 0.000 0.437 102 T N 0.389 114.848 114.554 -0.158 0.000 2.791 102 T HA -0.057 4.293 4.350 0.000 0.000 0.323 102 T C 1.271 175.895 174.700 -0.126 0.000 1.082 102 T CA -0.724 61.261 62.100 -0.193 0.000 1.084 102 T CB 0.738 69.518 68.868 -0.147 0.000 0.992 102 T HN 0.436 nan 8.240 nan 0.000 0.547 103 Q N 0.824 120.551 119.800 -0.123 0.000 2.308 103 Q HA -0.090 4.250 4.340 0.000 0.000 0.209 103 Q C 2.518 178.483 176.000 -0.057 0.000 0.985 103 Q CA 1.812 57.566 55.803 -0.082 0.000 0.881 103 Q CB -1.286 27.407 28.738 -0.074 0.000 0.917 103 Q HN 0.920 nan 8.270 nan 0.000 0.443 104 A N 1.029 123.812 122.820 -0.061 0.000 1.897 104 A HA -0.154 4.166 4.320 0.000 0.000 0.215 104 A C 1.965 179.531 177.584 -0.029 0.000 1.181 104 A CA 1.209 53.220 52.037 -0.043 0.000 0.620 104 A CB -0.240 18.731 19.000 -0.048 0.000 0.821 104 A HN 0.395 nan 8.150 nan 0.000 0.443 105 E N -0.185 119.995 120.200 -0.033 0.000 2.158 105 E HA -0.031 4.319 4.350 0.000 0.000 0.191 105 E C 1.731 178.337 176.600 0.009 0.000 0.982 105 E CA 0.777 57.172 56.400 -0.009 0.000 0.823 105 E CB -0.239 29.454 29.700 -0.012 0.000 0.766 105 E HN 0.674 nan 8.360 nan 0.000 0.468 106 I N 2.001 122.567 120.570 -0.007 0.000 2.454 106 I HA -0.244 3.926 4.170 0.000 0.000 0.254 106 I C 1.746 177.867 176.117 0.006 0.000 1.156 106 I CA 0.550 61.850 61.300 -0.000 0.000 1.433 106 I CB -0.374 37.613 38.000 -0.021 0.000 1.082 106 I HN 0.110 nan 8.210 nan 0.000 0.432 107 N N 0.913 119.615 118.700 0.004 0.000 2.047 107 N HA -0.224 4.516 4.740 0.000 0.000 0.193 107 N C 1.828 177.360 175.510 0.036 0.000 1.055 107 N CA 1.056 54.114 53.050 0.013 0.000 0.847 107 N CB -0.757 37.732 38.487 0.003 0.000 1.038 107 N HN 0.206 nan 8.380 nan 0.000 0.427 108 Q N 1.091 120.912 119.800 0.034 0.000 2.315 108 Q HA -0.236 4.104 4.340 0.000 0.000 0.213 108 Q C 1.714 177.768 176.000 0.090 0.000 0.994 108 Q CA 1.713 57.548 55.803 0.054 0.000 0.906 108 Q CB -0.237 28.528 28.738 0.045 0.000 0.918 108 Q HN 0.377 nan 8.270 nan 0.000 0.427 109 E N -0.623 119.628 120.200 0.086 0.000 2.028 109 E HA -0.096 4.254 4.350 0.000 0.000 0.191 109 E C 1.728 178.433 176.600 0.176 0.000 0.988 109 E CA 1.631 58.099 56.400 0.113 0.000 0.799 109 E CB -0.781 28.955 29.700 0.060 0.000 0.755 109 E HN 0.356 nan 8.360 nan 0.000 0.447 110 A N 0.386 123.273 122.820 0.113 0.000 2.032 110 A HA -0.156 4.164 4.320 0.000 0.000 0.221 110 A C 1.742 179.507 177.584 0.301 0.000 1.165 110 A CA 1.981 54.136 52.037 0.197 0.000 0.645 110 A CB -1.320 17.738 19.000 0.097 0.000 0.807 110 A HN 0.439 nan 8.150 nan 0.000 0.453 111 E N -0.004 120.306 120.200 0.184 0.000 2.148 111 E HA 0.483 4.833 4.350 0.000 0.000 0.308 111 E C -0.643 176.031 176.600 0.123 0.000 1.278 111 E CA 0.161 56.635 56.400 0.124 0.000 1.368 111 E CB -0.751 29.000 29.700 0.084 0.000 1.229 111 E HN 0.430 nan 8.360 nan 0.000 0.494 112 V N 2.195 122.166 119.914 0.096 0.000 2.655 112 V HA 0.177 4.297 4.120 0.000 0.000 0.301 112 V C -0.728 175.287 176.094 -0.132 0.000 1.082 112 V CA -1.396 60.919 62.300 0.025 0.000 0.899 112 V CB 2.203 34.094 31.823 0.113 0.000 1.014 112 V HN 0.645 nan 8.190 nan 0.000 0.429 113 D N 3.975 124.335 120.400 -0.067 0.000 2.398 113 D HA 0.051 4.691 4.640 0.000 0.000 0.250 113 D C 1.352 177.591 176.300 -0.102 0.000 1.287 113 D CA 0.027 53.977 54.000 -0.082 0.000 0.992 113 D CB 1.834 42.615 40.800 -0.032 0.000 1.071 113 D HN 0.335 nan 8.370 nan 0.000 0.514 114 V N 2.150 121.963 119.914 -0.167 0.000 2.909 114 V HA -0.243 3.877 4.120 0.000 0.000 0.265 114 V C 1.649 177.706 176.094 -0.062 0.000 1.128 114 V CA 1.911 64.136 62.300 -0.125 0.000 1.149 114 V CB -0.724 31.021 31.823 -0.129 0.000 0.725 114 V HN 0.537 nan 8.190 nan 0.000 0.511 115 S N -2.041 113.627 115.700 -0.054 0.000 2.668 115 S HA 0.394 4.864 4.470 0.000 0.000 0.244 115 S C 0.396 174.977 174.600 -0.032 0.000 1.140 115 S CA -0.607 57.571 58.200 -0.037 0.000 1.134 115 S CB 0.473 63.655 63.200 -0.030 0.000 0.954 115 S HN 0.328 nan 8.310 nan 0.000 0.490 116 K N 1.352 121.732 120.400 -0.032 0.000 2.665 116 K HA 0.451 4.771 4.320 0.000 0.000 0.194 116 K C -0.955 175.627 176.600 -0.030 0.000 1.135 116 K CA 0.067 56.340 56.287 -0.024 0.000 1.089 116 K CB 0.797 33.290 32.500 -0.011 0.000 0.817 116 K HN 0.451 nan 8.250 nan 0.000 0.506 117 L N 0.903 122.101 121.223 -0.043 0.000 2.464 117 L HA 0.430 4.770 4.340 0.000 0.000 0.266 117 L C 1.281 178.107 176.870 -0.072 0.000 0.965 117 L CA -0.867 53.937 54.840 -0.060 0.000 0.833 117 L CB 2.211 44.236 42.059 -0.056 0.000 1.296 117 L HN -0.053 nan 8.230 nan 0.000 0.405 118 R N 0.524 120.968 120.500 -0.092 0.000 2.401 118 R HA -0.260 4.080 4.340 0.000 0.000 0.210 118 R C 0.154 176.369 176.300 -0.140 0.000 1.054 118 R CA 2.189 58.219 56.100 -0.117 0.000 0.789 118 R CB -0.479 29.741 30.300 -0.133 0.000 0.869 118 R HN 0.605 nan 8.270 nan 0.000 0.406 119 D N 2.533 122.840 120.400 -0.154 0.000 2.483 119 D HA 0.146 4.786 4.640 0.000 0.000 0.220 119 D C -2.252 174.010 176.300 -0.065 0.000 1.173 119 D CA -2.077 51.825 54.000 -0.164 0.000 0.964 119 D CB 0.537 41.239 40.800 -0.164 0.000 1.046 119 D HN 0.076 nan 8.370 nan 0.000 0.517 120 P HA 0.085 nan 4.420 nan 0.000 0.271 120 P C -0.698 176.609 177.300 0.013 0.000 1.220 120 P CA -0.044 63.043 63.100 -0.022 0.000 0.768 120 P CB 0.904 32.585 31.700 -0.032 0.000 0.848 121 Q N 0.678 120.502 119.800 0.040 0.000 2.903 121 Q HA 0.194 4.534 4.340 0.000 0.000 0.277 121 Q C -1.359 174.732 176.000 0.153 0.000 0.933 121 Q CA -0.605 55.250 55.803 0.086 0.000 0.822 121 Q CB 1.599 30.392 28.738 0.092 0.000 1.693 121 Q HN 0.654 nan 8.270 nan 0.000 0.447 122 H N -0.163 118.939 119.070 0.053 0.000 2.676 122 H HA 0.134 4.690 4.556 0.000 0.000 0.352 122 H C -0.024 175.349 175.328 0.075 0.000 1.193 122 H CA -0.494 55.590 56.048 0.061 0.000 1.243 122 H CB 1.807 31.600 29.762 0.051 0.000 1.751 122 H HN 0.815 nan 8.280 nan 0.000 0.567 123 D N 1.243 121.639 120.400 -0.007 0.000 2.357 123 D HA -0.143 4.497 4.640 0.000 0.000 0.216 123 D C 1.731 178.027 176.300 -0.008 0.000 0.973 123 D CA 0.879 54.862 54.000 -0.028 0.000 0.912 123 D CB 0.141 40.870 40.800 -0.119 0.000 0.900 123 D HN 0.417 nan 8.370 nan 0.000 0.501 124 L N 0.182 121.398 121.223 -0.010 0.000 1.961 124 L HA -0.147 4.193 4.340 0.000 0.000 0.210 124 L C 1.869 178.779 176.870 0.067 0.000 1.072 124 L CA 1.405 56.263 54.840 0.030 0.000 0.749 124 L CB -0.345 41.750 42.059 0.060 0.000 0.889 124 L HN 0.119 nan 8.230 nan 0.000 0.432 125 D N -0.604 119.849 120.400 0.087 0.000 2.350 125 D HA -0.105 4.535 4.640 0.000 0.000 0.216 125 D C 2.102 178.464 176.300 0.103 0.000 0.968 125 D CA 0.742 54.796 54.000 0.089 0.000 0.894 125 D CB 0.080 40.933 40.800 0.089 0.000 0.909 125 D HN 0.415 nan 8.370 nan 0.000 0.520 126 R N 0.670 121.239 120.500 0.116 0.000 2.041 126 R HA 0.056 4.396 4.340 0.000 0.000 0.221 126 R C 1.859 178.278 176.300 0.197 0.000 1.196 126 R CA 0.565 56.750 56.100 0.141 0.000 0.969 126 R CB -0.374 30.009 30.300 0.137 0.000 0.858 126 R HN 0.098 nan 8.270 nan 0.000 0.444 127 V N -1.034 118.998 119.914 0.197 0.000 4.635 127 V HA 0.275 4.395 4.120 0.000 0.000 0.272 127 V C 0.635 176.824 176.094 0.158 0.000 1.265 127 V CA -0.262 62.190 62.300 0.253 0.000 0.747 127 V CB 0.637 32.618 31.823 0.262 0.000 1.246 127 V HN 0.226 nan 8.190 nan 0.000 0.404 128 K N -1.402 119.098 120.400 0.166 0.000 3.010 128 K HA 0.351 4.671 4.320 0.000 0.000 0.205 128 K C 0.052 176.733 176.600 0.135 0.000 1.704 128 K CA -0.357 56.004 56.287 0.124 0.000 1.297 128 K CB 0.489 33.064 32.500 0.125 0.000 2.032 128 K HN 0.417 nan 8.250 nan 0.000 0.573 129 K N 2.187 122.712 120.400 0.209 0.000 2.240 129 K HA 0.225 4.545 4.320 0.000 0.000 0.271 129 K C -2.351 174.328 176.600 0.132 0.000 1.018 129 K CA -2.102 54.262 56.287 0.129 0.000 0.874 129 K CB 1.798 34.354 32.500 0.094 0.000 1.098 129 K HN -0.189 nan 8.250 nan 0.000 0.458 130 P HA -0.283 nan 4.420 nan 0.000 0.217 130 P C 0.844 178.145 177.300 0.002 0.000 1.151 130 P CA 1.288 64.404 63.100 0.027 0.000 0.849 130 P CB 0.242 31.936 31.700 -0.011 0.000 0.787 131 E N -1.301 118.832 120.200 -0.112 0.000 2.418 131 E HA -0.150 4.200 4.350 0.000 0.000 0.197 131 E C -0.128 176.265 176.600 -0.344 0.000 1.026 131 E CA 0.556 56.809 56.400 -0.244 0.000 0.862 131 E CB -0.523 28.938 29.700 -0.398 0.000 0.799 131 E HN 0.401 nan 8.360 nan 0.000 0.518 132 W N 0.574 121.952 121.300 0.130 0.000 2.538 132 W HA 0.474 5.134 4.660 -0.000 0.000 0.322 132 W C -1.031 175.612 176.519 0.207 0.000 1.028 132 W CA -1.162 56.282 57.345 0.165 0.000 1.228 132 W CB 1.985 31.576 29.460 0.219 0.000 1.356 132 W HN -0.260 nan 8.180 nan 0.000 0.452 133 V N 6.829 127.052 119.914 0.516 0.000 2.409 133 V HA 0.532 4.652 4.120 0.000 0.000 0.290 133 V C -0.729 175.538 176.094 0.287 0.000 1.017 133 V CA -0.701 61.812 62.300 0.355 0.000 0.841 133 V CB 0.784 32.791 31.823 0.306 0.000 1.003 133 V HN 0.483 nan 8.190 nan 0.000 0.426 134 I N 7.826 128.492 120.570 0.160 0.000 2.378 134 I HA 0.502 4.672 4.170 0.000 0.000 0.291 134 I C -0.474 175.562 176.117 -0.135 0.000 0.992 134 I CA -0.386 60.883 61.300 -0.053 0.000 1.154 134 I CB 1.633 39.420 38.000 -0.354 0.000 1.315 134 I HN 0.453 nan 8.210 nan 0.000 0.448 135 L N 6.064 127.246 121.223 -0.069 0.000 2.230 135 L HA 0.620 4.960 4.340 0.000 0.000 0.255 135 L C -0.814 175.954 176.870 -0.170 0.000 1.039 135 L CA -1.126 53.648 54.840 -0.109 0.000 0.846 135 L CB 2.279 44.292 42.059 -0.075 0.000 1.419 135 L HN 0.127 nan 8.230 nan 0.000 0.435 136 V N 0.655 120.446 119.914 -0.206 0.000 2.275 136 V HA 0.243 4.363 4.120 0.000 0.000 0.272 136 V C 0.793 176.649 176.094 -0.397 0.000 1.028 136 V CA -0.534 61.636 62.300 -0.215 0.000 0.810 136 V CB 0.984 32.745 31.823 -0.102 0.000 1.043 136 V HN 0.896 nan 8.190 nan 0.000 0.453 137 G N 4.348 112.709 108.800 -0.731 0.000 2.707 137 G HA2 0.214 4.174 3.960 0.000 0.000 0.271 137 G HA3 0.214 4.174 3.960 0.000 0.000 0.271 137 G C -0.084 174.509 174.900 -0.512 0.000 0.681 137 G CA 0.378 44.814 45.100 -1.107 0.000 2.072 137 G HN 0.530 nan 8.290 nan 0.000 0.569 138 V N 1.042 120.747 119.914 -0.348 0.000 2.610 138 V HA 0.150 4.270 4.120 0.000 0.000 0.298 138 V C 0.272 176.261 176.094 -0.175 0.000 1.067 138 V CA -1.457 60.720 62.300 -0.205 0.000 0.894 138 V CB 1.480 33.211 31.823 -0.153 0.000 1.015 138 V HN 0.471 nan 8.190 nan 0.000 0.432 139 C N 4.680 123.916 119.300 -0.107 0.000 2.634 139 C HA 0.193 4.653 4.460 0.000 0.000 0.418 139 C C 2.119 177.157 174.990 0.079 0.000 1.373 139 C CA 0.803 59.817 59.018 -0.006 0.000 1.756 139 C CB 0.348 28.158 27.740 0.117 0.000 2.589 139 C HN 1.085 nan 8.230 nan 0.000 0.602 140 T N 1.775 116.436 114.554 0.179 0.000 3.160 140 T HA -0.059 4.291 4.350 0.000 0.000 0.257 140 T C 1.372 176.180 174.700 0.180 0.000 1.147 140 T CA 1.390 63.576 62.100 0.144 0.000 1.064 140 T CB -0.535 68.442 68.868 0.183 0.000 0.949 140 T HN 0.945 nan 8.240 nan 0.000 0.526 141 H N 1.265 120.395 119.070 0.099 0.000 2.281 141 H HA 0.263 4.819 4.556 -0.000 0.000 0.310 141 H C 0.422 175.762 175.328 0.019 0.000 1.052 141 H CA 0.648 56.729 56.048 0.055 0.000 1.331 141 H CB 0.039 29.841 29.762 0.066 0.000 1.419 141 H HN 0.280 nan 8.280 nan 0.000 0.518 142 L N 1.252 122.398 121.223 -0.129 0.000 2.783 142 L HA 0.249 4.589 4.340 0.000 0.000 0.265 142 L C 0.513 177.352 176.870 -0.051 0.000 1.398 142 L CA 0.029 54.752 54.840 -0.194 0.000 0.802 142 L CB 1.447 43.300 42.059 -0.344 0.000 1.126 142 L HN 0.698 nan 8.230 nan 0.000 0.529 143 G N 0.276 109.059 108.800 -0.028 0.000 2.450 143 G HA2 -0.286 3.674 3.960 0.000 0.000 0.302 143 G HA3 -0.286 3.674 3.960 0.000 0.000 0.302 143 G C 0.306 175.191 174.900 -0.026 0.000 0.957 143 G CA 0.284 45.365 45.100 -0.033 0.000 1.005 143 G HN 0.514 nan 8.290 nan 0.000 0.514 144 c N -1.242 117.359 118.600 0.001 0.000 2.347 144 c HA 0.651 5.221 4.570 0.000 0.000 0.366 144 c C 0.955 175.030 174.090 -0.025 0.000 1.241 144 c CA -0.638 55.686 56.329 -0.008 0.000 2.360 144 c CB 1.549 44.062 42.510 0.005 0.000 2.290 144 c HN 0.517 nan 8.230 nan 0.000 0.587 145 V N 3.514 123.418 119.914 -0.017 0.000 2.364 145 V HA 0.294 4.414 4.120 0.000 0.000 0.272 145 V C -2.048 174.091 176.094 0.075 0.000 1.036 145 V CA -1.063 61.235 62.300 -0.004 0.000 0.880 145 V CB 0.641 32.469 31.823 0.008 0.000 0.991 145 V HN 0.779 nan 8.190 nan 0.000 0.460 146 P HA 0.436 nan 4.420 nan 0.000 0.274 146 P C -0.680 176.824 177.300 0.339 0.000 1.260 146 P CA -0.301 62.941 63.100 0.237 0.000 0.793 146 P CB 0.640 32.492 31.700 0.254 0.000 1.048 147 I N -0.212 120.543 120.570 0.308 0.000 2.499 147 I HA 0.521 4.691 4.170 0.000 0.000 0.288 147 I C -0.077 176.146 176.117 0.176 0.000 1.048 147 I CA -0.885 60.550 61.300 0.225 0.000 1.062 147 I CB 1.879 40.004 38.000 0.209 0.000 1.238 147 I HN 0.275 nan 8.210 nan 0.000 0.426 148 A N 4.334 127.144 122.820 -0.017 0.000 2.264 148 A HA 0.683 5.003 4.320 0.000 0.000 0.304 148 A C 0.712 178.183 177.584 -0.189 0.000 1.100 148 A CA -0.133 51.734 52.037 -0.283 0.000 0.839 148 A CB 0.665 19.308 19.000 -0.596 0.000 1.121 148 A HN 0.917 nan 8.150 nan 0.000 0.496 149 N N -1.542 117.014 118.700 -0.242 0.000 2.509 149 N HA -0.180 4.560 4.740 0.000 0.000 0.201 149 N C 0.633 176.095 175.510 -0.080 0.000 1.341 149 N CA 1.882 54.849 53.050 -0.139 0.000 2.622 149 N CB -1.796 36.635 38.487 -0.093 0.000 0.861 149 N HN 1.165 nan 8.380 nan 0.000 0.466 150 S N -0.005 115.674 115.700 -0.035 0.000 2.713 150 S HA 0.798 5.268 4.470 0.000 0.000 0.277 150 S C 0.840 175.459 174.600 0.033 0.000 1.168 150 S CA 0.644 58.840 58.200 -0.007 0.000 0.994 150 S CB 2.398 65.614 63.200 0.026 0.000 1.054 150 S HN 1.419 nan 8.310 nan 0.000 0.555 151 G N 0.324 109.091 108.800 -0.056 0.000 2.373 151 G HA2 0.007 3.967 3.960 0.000 0.000 0.634 151 G HA3 0.007 3.967 3.960 0.000 0.000 0.634 151 G C -0.815 173.988 174.900 -0.163 0.000 1.267 151 G CA -0.039 45.018 45.100 -0.073 0.000 1.008 151 G HN 0.617 nan 8.290 nan 0.000 0.497 152 D N -0.546 119.738 120.400 -0.194 0.000 2.349 152 D HA 0.343 4.983 4.640 0.000 0.000 0.214 152 D C 0.905 177.000 176.300 -0.342 0.000 1.063 152 D CA 0.634 54.456 54.000 -0.297 0.000 0.847 152 D CB 0.098 40.644 40.800 -0.424 0.000 0.933 152 D HN 0.201 nan 8.370 nan 0.000 0.513 153 F N -0.960 118.958 119.950 -0.053 0.000 2.815 153 F HA 0.329 4.856 4.527 0.000 0.000 0.335 153 F C 1.716 177.525 175.800 0.015 0.000 1.179 153 F CA -0.483 57.522 58.000 0.008 0.000 1.204 153 F CB 0.743 39.784 39.000 0.068 0.000 1.050 153 F HN -0.061 nan 8.300 nan 0.000 0.510 154 G N 0.415 109.265 108.800 0.084 0.000 2.300 154 G HA2 -0.384 3.576 3.960 0.000 0.000 0.267 154 G HA3 -0.384 3.576 3.960 0.000 0.000 0.267 154 G C 1.352 176.235 174.900 -0.029 0.000 0.980 154 G CA 0.703 45.811 45.100 0.012 0.000 0.635 154 G HN 0.693 nan 8.290 nan 0.000 0.552 155 G N -0.597 108.238 108.800 0.059 0.000 2.535 155 G HA2 0.447 4.407 3.960 0.000 0.000 0.210 155 G HA3 0.447 4.407 3.960 0.000 0.000 0.210 155 G C 0.216 174.882 174.900 -0.391 0.000 1.593 155 G CA 0.702 45.744 45.100 -0.096 0.000 0.948 155 G HN 0.537 nan 8.290 nan 0.000 0.476 156 Y N -2.418 118.046 120.300 0.272 0.000 2.576 156 Y HA 0.623 5.173 4.550 0.000 0.000 0.346 156 Y C -1.368 174.808 175.900 0.459 0.000 1.018 156 Y CA -1.395 56.872 58.100 0.278 0.000 1.050 156 Y CB 1.940 40.519 38.460 0.199 0.000 1.280 156 Y HN 0.377 nan 8.280 nan 0.000 0.474 157 Y N 1.160 121.700 120.300 0.401 0.000 2.331 157 Y HA 0.468 5.018 4.550 0.000 0.000 0.326 157 Y C -1.141 174.933 175.900 0.290 0.000 1.020 157 Y CA -1.863 56.461 58.100 0.372 0.000 1.136 157 Y CB 1.288 39.937 38.460 0.314 0.000 1.157 157 Y HN 0.876 nan 8.280 nan 0.000 0.444 158 C N 10.678 129.893 119.300 -0.142 0.000 2.252 158 C HA 0.345 4.805 4.460 0.000 0.000 0.342 158 C C -1.023 173.587 174.990 -0.633 0.000 1.110 158 C CA -1.944 56.943 59.018 -0.219 0.000 1.581 158 C CB -0.609 27.148 27.740 0.028 0.000 2.087 158 C HN 0.782 nan 8.230 nan 0.000 0.500 159 P HA -0.074 nan 4.420 nan 0.000 0.231 159 P C 1.357 178.476 177.300 -0.302 0.000 1.154 159 P CA 1.130 63.920 63.100 -0.517 0.000 0.762 159 P CB -0.172 31.438 31.700 -0.150 0.000 0.790 160 c N -1.035 117.383 118.600 -0.302 0.000 2.508 160 c HA -0.044 4.526 4.570 0.000 0.000 0.280 160 c C 1.814 175.501 174.090 -0.672 0.000 1.262 160 c CA 1.080 57.149 56.329 -0.433 0.000 1.706 160 c CB -1.872 40.440 42.510 -0.329 0.000 2.078 160 c HN 0.402 nan 8.230 nan 0.000 0.480 161 H N -1.443 117.621 119.070 -0.011 0.000 2.865 161 H HA 0.419 4.975 4.556 0.000 0.000 0.247 161 H C 0.985 176.279 175.328 -0.058 0.000 1.181 161 H CA 0.625 56.679 56.048 0.009 0.000 0.975 161 H CB 0.181 29.994 29.762 0.084 0.000 1.899 161 H HN 0.531 nan 8.280 nan 0.000 0.651 162 G N 0.388 109.156 108.800 -0.054 0.000 3.662 162 G HA2 -0.326 3.634 3.960 0.000 0.000 0.251 162 G HA3 -0.326 3.634 3.960 0.000 0.000 0.251 162 G C 0.103 174.824 174.900 -0.297 0.000 1.815 162 G CA -0.387 44.657 45.100 -0.093 0.000 1.373 162 G HN 0.398 nan 8.290 nan 0.000 0.571 163 S N 2.513 118.042 115.700 -0.286 0.000 3.691 163 S HA -0.126 4.344 4.470 0.000 0.000 0.273 163 S C 0.008 174.532 174.600 -0.126 0.000 0.803 163 S CA 1.184 59.237 58.200 -0.244 0.000 1.363 163 S CB -0.968 62.224 63.200 -0.013 0.000 1.509 163 S HN 0.824 nan 8.310 nan 0.000 0.442 164 H N 2.373 121.485 119.070 0.070 0.000 2.604 164 H HA 0.308 4.864 4.556 0.000 0.000 0.306 164 H C -0.243 175.065 175.328 -0.033 0.000 1.075 164 H CA -0.140 56.036 56.048 0.213 0.000 1.357 164 H CB 0.263 30.180 29.762 0.260 0.000 1.426 164 H HN 0.457 nan 8.280 nan 0.000 0.470 165 Y N 2.223 122.696 120.300 0.289 0.000 2.328 165 Y HA 0.061 4.611 4.550 0.000 0.000 0.337 165 Y C 0.983 177.056 175.900 0.288 0.000 1.008 165 Y CA -0.973 57.265 58.100 0.230 0.000 1.129 165 Y CB 0.719 39.350 38.460 0.285 0.000 1.185 165 Y HN 0.641 nan 8.280 nan 0.000 0.476 166 D N 1.207 121.773 120.400 0.277 0.000 2.223 166 D HA 0.082 4.722 4.640 0.000 0.000 0.250 166 D C 1.351 177.854 176.300 0.338 0.000 1.287 166 D CA 0.286 54.466 54.000 0.300 0.000 0.977 166 D CB 0.414 41.342 40.800 0.214 0.000 1.177 166 D HN 0.501 nan 8.370 nan 0.000 0.536 167 A N -0.863 122.108 122.820 0.251 0.000 1.972 167 A HA -0.112 4.208 4.320 0.000 0.000 0.219 167 A C 2.098 179.849 177.584 0.279 0.000 1.169 167 A CA 1.782 53.941 52.037 0.203 0.000 0.635 167 A CB -0.908 18.173 19.000 0.135 0.000 0.810 167 A HN 0.445 nan 8.150 nan 0.000 0.446 168 S N -1.050 114.812 115.700 0.269 0.000 2.634 168 S HA 0.368 4.838 4.470 0.000 0.000 0.221 168 S C 1.014 175.777 174.600 0.272 0.000 0.952 168 S CA 0.943 59.293 58.200 0.251 0.000 0.930 168 S CB -0.827 62.492 63.200 0.199 0.000 0.780 168 S HN 1.829 nan 8.310 nan 0.000 0.498 169 G N 1.968 110.989 108.800 0.367 0.000 2.326 169 G HA2 -0.214 3.746 3.960 0.000 0.000 0.286 169 G HA3 -0.214 3.746 3.960 0.000 0.000 0.286 169 G C -0.278 174.825 174.900 0.339 0.000 1.096 169 G CA -0.117 45.157 45.100 0.289 0.000 1.003 169 G HN 0.563 nan 8.290 nan 0.000 0.503 170 R N -0.992 119.730 120.500 0.371 0.000 2.686 170 R HA 0.598 4.938 4.340 0.000 0.000 0.286 170 R C -0.026 176.292 176.300 0.031 0.000 0.969 170 R CA -1.238 55.005 56.100 0.239 0.000 0.898 170 R CB 1.682 32.058 30.300 0.126 0.000 1.183 170 R HN 0.271 nan 8.270 nan 0.000 0.456 171 I N 2.674 123.133 120.570 -0.184 0.000 2.618 171 I HA 0.014 4.184 4.170 0.000 0.000 0.284 171 I C 0.457 176.345 176.117 -0.380 0.000 1.146 171 I CA 0.665 61.628 61.300 -0.562 0.000 1.425 171 I CB 0.224 37.975 38.000 -0.414 0.000 1.383 171 I HN 0.592 nan 8.210 nan 0.000 0.562 172 R N 5.389 125.607 120.500 -0.470 0.000 1.972 172 R HA 0.293 4.633 4.340 0.000 0.000 0.125 172 R C -0.129 175.977 176.300 -0.322 0.000 1.931 172 R CA -0.467 55.326 56.100 -0.511 0.000 1.656 172 R CB -0.616 28.981 30.300 -1.172 0.000 1.368 172 R HN 0.511 nan 8.270 nan 0.000 0.479 173 K N 0.869 121.135 120.400 -0.223 0.000 2.258 173 K HA 0.402 4.722 4.320 0.000 0.000 0.284 173 K C -0.479 176.077 176.600 -0.073 0.000 1.051 173 K CA 0.393 56.708 56.287 0.046 0.000 0.923 173 K CB 0.723 33.477 32.500 0.423 0.000 1.046 173 K HN 0.590 nan 8.250 nan 0.000 0.474 174 G N 3.781 112.513 108.800 -0.113 0.000 2.359 174 G HA2 -0.051 3.909 3.960 0.000 0.000 0.314 174 G HA3 -0.051 3.909 3.960 0.000 0.000 0.314 174 G C -2.597 172.187 174.900 -0.193 0.000 1.364 174 G CA -0.752 44.238 45.100 -0.183 0.000 0.978 174 G HN 0.427 nan 8.290 nan 0.000 0.615 175 P HA 0.269 nan 4.420 nan 0.000 0.231 175 P C 1.175 178.243 177.300 -0.387 0.000 1.168 175 P CA 1.215 64.092 63.100 -0.373 0.000 0.779 175 P CB 0.139 31.483 31.700 -0.594 0.000 0.844 176 A N 2.453 125.104 122.820 -0.281 0.000 2.547 176 A HA 0.160 4.480 4.320 0.000 0.000 0.233 176 A C -0.976 176.597 177.584 -0.017 0.000 1.067 176 A CA -0.450 51.551 52.037 -0.061 0.000 0.763 176 A CB -0.488 18.535 19.000 0.039 0.000 1.007 176 A HN 0.137 nan 8.150 nan 0.000 0.506 177 P HA 0.074 nan 4.420 nan 0.000 0.201 177 P C 0.052 177.459 177.300 0.178 0.000 1.189 177 P CA 0.716 63.923 63.100 0.177 0.000 0.889 177 P CB -0.033 31.892 31.700 0.375 0.000 0.725 178 Y N 0.189 120.517 120.300 0.048 0.000 2.286 178 Y HA 0.238 4.788 4.550 -0.000 0.000 0.347 178 Y C 1.513 177.490 175.900 0.128 0.000 1.351 178 Y CA -0.579 57.559 58.100 0.063 0.000 1.640 178 Y CB -0.726 37.771 38.460 0.061 0.000 1.560 178 Y HN -0.037 nan 8.280 nan 0.000 0.574 179 N N 0.382 119.276 118.700 0.324 0.000 2.492 179 N HA 0.262 5.002 4.740 0.000 0.000 0.289 179 N C -0.846 174.824 175.510 0.267 0.000 1.133 179 N CA -0.618 52.630 53.050 0.330 0.000 0.961 179 N CB 0.886 39.506 38.487 0.221 0.000 1.186 179 N HN 0.440 nan 8.380 nan 0.000 0.493 180 L N 0.857 122.195 121.223 0.192 0.000 2.678 180 L HA -0.101 4.239 4.340 0.000 0.000 0.285 180 L C 1.381 178.239 176.870 -0.020 0.000 1.233 180 L CA 0.479 55.278 54.840 -0.068 0.000 0.920 180 L CB -0.165 41.718 42.059 -0.293 0.000 1.176 180 L HN 0.519 nan 8.230 nan 0.000 0.495 181 E N 3.080 123.256 120.200 -0.039 0.000 2.442 181 E HA 0.098 4.448 4.350 0.000 0.000 0.262 181 E C -1.095 175.469 176.600 -0.060 0.000 1.004 181 E CA -0.441 55.942 56.400 -0.028 0.000 0.928 181 E CB 0.880 30.557 29.700 -0.037 0.000 0.937 181 E HN 0.332 nan 8.360 nan 0.000 0.446 182 V N 7.460 127.345 119.914 -0.048 0.000 2.357 182 V HA 0.330 4.450 4.120 0.000 0.000 0.284 182 V C -1.600 174.413 176.094 -0.135 0.000 1.018 182 V CA -1.302 60.927 62.300 -0.118 0.000 0.841 182 V CB 0.902 32.696 31.823 -0.048 0.000 0.991 182 V HN 0.787 nan 8.190 nan 0.000 0.437 183 P HA 0.316 nan 4.420 nan 0.000 0.293 183 P C -0.225 176.961 177.300 -0.189 0.000 1.304 183 P CA -0.366 62.625 63.100 -0.181 0.000 0.767 183 P CB 0.717 32.261 31.700 -0.259 0.000 1.247 184 T N 0.798 115.322 114.554 -0.050 0.000 2.851 184 T HA 0.437 4.787 4.350 0.000 0.000 0.298 184 T C -0.098 174.644 174.700 0.071 0.000 0.977 184 T CA 0.344 62.481 62.100 0.063 0.000 1.126 184 T CB -0.469 68.438 68.868 0.065 0.000 0.916 184 T HN 0.511 nan 8.240 nan 0.000 0.529 185 Y N 0.549 120.722 120.300 -0.211 0.000 2.895 185 Y HA 0.630 5.180 4.550 0.000 0.000 0.339 185 Y C -0.793 174.914 175.900 -0.323 0.000 1.363 185 Y CA -1.624 56.287 58.100 -0.315 0.000 1.085 185 Y CB 1.194 39.399 38.460 -0.424 0.000 1.500 185 Y HN 0.662 nan 8.280 nan 0.000 0.442 186 Q N 0.075 119.536 119.800 -0.566 0.000 2.816 186 Q HA 0.558 4.898 4.340 0.000 0.000 0.335 186 Q C -2.362 173.103 176.000 -0.890 0.000 0.752 186 Q CA -0.902 54.493 55.803 -0.680 0.000 0.915 186 Q CB 1.564 30.125 28.738 -0.295 0.000 1.316 186 Q HN 0.592 nan 8.270 nan 0.000 0.495 187 F N -0.359 119.487 119.950 -0.174 0.000 2.631 187 F HA 0.756 5.283 4.527 0.000 0.000 0.328 187 F C -0.309 175.430 175.800 -0.101 0.000 1.067 187 F CA -0.484 57.429 58.000 -0.145 0.000 0.969 187 F CB 2.703 41.625 39.000 -0.129 0.000 1.332 187 F HN 0.531 nan 8.300 nan 0.000 0.490 188 V N -0.442 119.555 119.914 0.138 0.000 4.346 188 V HA 0.791 4.911 4.120 0.000 0.000 0.603 188 V C -0.409 175.710 176.094 0.042 0.000 1.862 188 V CA -0.142 62.190 62.300 0.053 0.000 2.819 188 V CB -0.046 31.781 31.823 0.006 0.000 0.917 188 V HN 1.339 nan 8.190 nan 0.000 0.608 189 G N 1.425 110.254 108.800 0.048 0.000 2.361 189 G HA2 0.238 4.198 3.960 0.000 0.000 0.331 189 G HA3 0.238 4.198 3.960 0.000 0.000 0.331 189 G C -0.725 174.178 174.900 0.006 0.000 1.324 189 G CA -0.000 45.112 45.100 0.021 0.000 0.984 189 G HN 0.626 nan 8.290 nan 0.000 0.586 190 D N -0.383 120.018 120.400 0.001 0.000 2.538 190 D HA 0.172 4.812 4.640 0.000 0.000 0.234 190 D C 0.463 176.780 176.300 0.028 0.000 1.191 190 D CA 0.788 54.786 54.000 -0.004 0.000 0.828 190 D CB 0.113 40.914 40.800 0.001 0.000 0.981 190 D HN 0.651 nan 8.370 nan 0.000 0.490 191 D N -0.836 119.578 120.400 0.024 0.000 2.559 191 D HA 0.017 4.657 4.640 0.000 0.000 0.431 191 D C -0.092 176.204 176.300 -0.008 0.000 1.221 191 D CA -0.233 53.785 54.000 0.029 0.000 1.007 191 D CB -0.414 40.410 40.800 0.041 0.000 1.539 191 D HN 0.155 nan 8.370 nan 0.000 0.407 192 L N 1.385 122.612 121.223 0.006 0.000 2.386 192 L HA 0.669 5.009 4.340 0.000 0.000 0.271 192 L C -1.074 175.809 176.870 0.021 0.000 0.993 192 L CA -1.209 53.619 54.840 -0.020 0.000 0.819 192 L CB 2.844 44.891 42.059 -0.020 0.000 1.294 192 L HN -0.071 nan 8.230 nan 0.000 0.414 193 V N 4.362 124.204 119.914 -0.120 0.000 2.577 193 V HA 0.512 4.632 4.120 0.000 0.000 0.303 193 V C -1.028 174.896 176.094 -0.284 0.000 1.042 193 V CA -0.378 61.767 62.300 -0.258 0.000 0.872 193 V CB 2.404 33.996 31.823 -0.386 0.000 0.998 193 V HN 0.408 nan 8.190 nan 0.000 0.423 194 V N 7.564 127.310 119.914 -0.279 0.000 2.334 194 V HA 0.432 4.552 4.120 0.000 0.000 0.281 194 V C -0.201 175.749 176.094 -0.240 0.000 1.016 194 V CA -0.397 61.769 62.300 -0.223 0.000 0.832 194 V CB 1.820 33.556 31.823 -0.145 0.000 0.999 194 V HN 0.700 nan 8.190 nan 0.000 0.439 195 V N 5.158 124.879 119.914 -0.323 0.000 2.383 195 V HA 0.963 5.083 4.120 0.000 0.000 0.275 195 V C 0.689 176.598 176.094 -0.308 0.000 1.036 195 V CA 0.503 62.530 62.300 -0.456 0.000 0.889 195 V CB 0.533 31.832 31.823 -0.872 0.000 0.985 195 V HN 1.169 nan 8.190 nan 0.000 0.459 196 G N 0.000 108.738 108.800 -0.103 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 45.204 45.100 0.173 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925