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 3h1l_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 0.000 176.124 176.094 0.051 0.000 1.182 1 V CA 0.000 62.332 62.300 0.053 0.000 1.235 1 V CB 0.000 31.837 31.823 0.024 0.000 1.184 2 H N 1.440 120.513 119.070 0.005 0.000 2.563 2 H HA 0.114 4.670 4.556 0.000 0.000 0.272 2 H C 0.954 176.286 175.328 0.007 0.000 1.005 2 H CA 1.496 57.548 56.048 0.007 0.000 1.171 2 H CB -0.247 29.519 29.762 0.007 0.000 1.351 2 H HN 0.747 nan 8.280 nan 0.000 0.602 3 N N 1.089 119.507 118.700 -0.470 0.000 2.354 3 N HA -0.084 4.656 4.740 0.000 0.000 0.179 3 N C 0.300 175.713 175.510 -0.162 0.000 1.021 3 N CA 0.747 53.561 53.050 -0.393 0.000 0.887 3 N CB 0.102 38.394 38.487 -0.325 0.000 0.974 3 N HN 0.394 nan 8.380 nan 0.000 0.437 4 D N 0.661 121.001 120.400 -0.100 0.000 2.336 4 D HA 0.064 4.704 4.640 0.000 0.000 0.229 4 D C 0.039 176.323 176.300 -0.027 0.000 1.061 4 D CA 0.181 54.152 54.000 -0.050 0.000 0.875 4 D CB 0.430 41.211 40.800 -0.032 0.000 0.904 4 D HN -0.055 nan 8.370 nan 0.000 0.525 5 V N 0.918 120.819 119.914 -0.021 0.000 2.394 5 V HA 0.409 4.529 4.120 0.000 0.000 0.282 5 V C 0.307 176.407 176.094 0.010 0.000 1.031 5 V CA -0.193 62.111 62.300 0.008 0.000 0.881 5 V CB 1.797 33.643 31.823 0.039 0.000 0.982 5 V HN 0.004 nan 8.190 nan 0.000 0.451 6 T N 2.779 117.339 114.554 0.010 0.000 2.896 6 T HA 0.488 4.838 4.350 0.000 0.000 0.297 6 T C -0.547 174.165 174.700 0.020 0.000 1.108 6 T CA -0.670 61.438 62.100 0.013 0.000 1.004 6 T CB 1.915 70.782 68.868 -0.001 0.000 1.159 6 T HN 0.222 nan 8.240 nan 0.000 0.499 7 V N 3.496 123.432 119.914 0.036 0.000 2.415 7 V HA 0.201 4.321 4.120 0.000 0.000 0.267 7 V C -1.563 174.522 176.094 -0.015 0.000 1.042 7 V CA -1.125 61.211 62.300 0.060 0.000 1.000 7 V CB -0.397 31.498 31.823 0.121 0.000 1.015 7 V HN 0.765 nan 8.190 nan 0.000 0.478 8 P HA -0.020 nan 4.420 nan 0.000 0.273 8 P C -0.425 176.645 177.300 -0.385 0.000 1.248 8 P CA -0.159 62.788 63.100 -0.256 0.000 0.817 8 P CB 0.327 31.826 31.700 -0.335 0.000 0.995 9 D N -0.411 119.775 120.400 -0.357 0.000 2.280 9 D HA 0.173 4.813 4.640 0.000 0.000 0.243 9 D C -0.629 175.447 176.300 -0.373 0.000 1.129 9 D CA -0.107 53.736 54.000 -0.262 0.000 0.848 9 D CB -0.105 40.617 40.800 -0.129 0.000 1.107 9 D HN 0.161 nan 8.370 nan 0.000 0.471 10 F N 1.892 121.902 119.950 0.101 0.000 2.837 10 F HA 0.142 4.669 4.527 0.000 0.000 0.298 10 F C 1.994 177.871 175.800 0.129 0.000 1.161 10 F CA -0.319 57.797 58.000 0.194 0.000 1.353 10 F CB 0.478 39.575 39.000 0.162 0.000 0.951 10 F HN 0.265 nan 8.300 nan 0.000 0.508 11 S N 0.356 116.128 115.700 0.120 0.000 2.406 11 S HA -0.122 4.348 4.470 0.000 0.000 0.228 11 S C 2.419 176.998 174.600 -0.035 0.000 1.020 11 S CA 0.973 59.201 58.200 0.047 0.000 0.965 11 S CB -0.122 63.077 63.200 -0.003 0.000 0.798 11 S HN 0.474 nan 8.310 nan 0.000 0.488 12 A N 0.133 122.853 122.820 -0.166 0.000 2.076 12 A HA -0.091 4.229 4.320 0.000 0.000 0.220 12 A C 1.432 178.686 177.584 -0.551 0.000 1.160 12 A CA 1.349 53.119 52.037 -0.444 0.000 0.653 12 A CB -0.518 18.050 19.000 -0.720 0.000 0.801 12 A HN 0.658 nan 8.150 nan 0.000 0.455 13 Y N -1.831 118.529 120.300 0.100 0.000 2.423 13 Y HA 0.310 4.860 4.550 0.000 0.000 0.257 13 Y C 1.042 176.978 175.900 0.059 0.000 1.087 13 Y CA -0.804 57.349 58.100 0.087 0.000 1.258 13 Y CB 0.120 38.656 38.460 0.126 0.000 1.237 13 Y HN 0.033 nan 8.280 nan 0.000 0.517 14 R N 1.696 122.318 120.500 0.204 0.000 2.734 14 R HA 0.154 4.494 4.340 0.000 0.000 0.266 14 R C 0.179 176.515 176.300 0.060 0.000 1.044 14 R CA -0.122 56.050 56.100 0.119 0.000 1.128 14 R CB 0.402 30.764 30.300 0.102 0.000 1.010 14 R HN 0.124 nan 8.270 nan 0.000 0.461 15 R N 1.501 122.019 120.500 0.031 0.000 2.582 15 R HA -0.066 4.274 4.340 0.000 0.000 0.271 15 R C 1.213 177.507 176.300 -0.009 0.000 1.078 15 R CA -0.182 55.917 56.100 -0.002 0.000 1.127 15 R CB 0.509 30.796 30.300 -0.023 0.000 1.038 15 R HN 0.746 nan 8.270 nan 0.000 0.500 16 E N 1.554 121.738 120.200 -0.027 0.000 2.108 16 E HA -0.293 4.057 4.350 0.000 0.000 0.203 16 E C 0.433 177.019 176.600 -0.023 0.000 1.022 16 E CA 1.971 58.355 56.400 -0.027 0.000 0.823 16 E CB 0.136 29.811 29.700 -0.042 0.000 0.744 16 E HN 0.498 nan 8.360 nan 0.000 0.456 17 D N -0.431 119.951 120.400 -0.029 0.000 2.310 17 D HA -0.097 4.543 4.640 0.000 0.000 0.212 17 D C 1.059 177.351 176.300 -0.012 0.000 0.965 17 D CA 1.006 54.992 54.000 -0.024 0.000 0.879 17 D CB 0.413 41.194 40.800 -0.032 0.000 0.921 17 D HN 0.235 nan 8.370 nan 0.000 0.510 18 V N -1.604 118.307 119.914 -0.005 0.000 2.804 18 V HA 0.369 4.489 4.120 0.000 0.000 0.360 18 V C 0.885 176.990 176.094 0.018 0.000 1.282 18 V CA -0.363 61.940 62.300 0.005 0.000 1.274 18 V CB 0.588 32.414 31.823 0.005 0.000 1.415 18 V HN -0.164 nan 8.190 nan 0.000 0.610 19 M N 0.941 120.549 119.600 0.013 0.000 2.534 19 M HA 0.435 4.915 4.480 0.000 0.000 0.263 19 M C 0.597 176.907 176.300 0.016 0.000 1.152 19 M CA 0.961 56.273 55.300 0.019 0.000 1.145 19 M CB 0.210 32.815 32.600 0.008 0.000 1.333 19 M HN 0.535 nan 8.290 nan 0.000 0.477 20 D N 0.518 120.924 120.400 0.010 0.000 2.347 20 D HA 0.392 5.032 4.640 0.000 0.000 0.235 20 D C 0.765 177.072 176.300 0.011 0.000 1.149 20 D CA 0.183 54.188 54.000 0.008 0.000 0.850 20 D CB 1.230 42.031 40.800 0.002 0.000 1.061 20 D HN 0.306 nan 8.370 nan 0.000 0.487 21 A N 3.103 125.931 122.820 0.014 0.000 2.292 21 A HA -0.053 4.267 4.320 0.000 0.000 0.209 21 A C 1.464 179.054 177.584 0.011 0.000 1.209 21 A CA 1.507 53.554 52.037 0.016 0.000 0.746 21 A CB -0.566 18.444 19.000 0.016 0.000 0.764 21 A HN 0.608 nan 8.150 nan 0.000 0.492 22 T N -5.191 109.368 114.554 0.008 0.000 3.170 22 T HA 0.291 4.641 4.350 0.000 0.000 0.288 22 T C 0.158 174.860 174.700 0.004 0.000 0.992 22 T CA 0.215 62.318 62.100 0.006 0.000 0.909 22 T CB 0.114 68.984 68.868 0.004 0.000 1.133 22 T HN 0.059 nan 8.240 nan 0.000 0.530 23 T N 2.057 116.614 114.554 0.005 0.000 2.829 23 T HA 0.534 4.884 4.350 0.000 0.000 0.280 23 T C -0.175 174.527 174.700 0.004 0.000 0.999 23 T CA -0.506 61.595 62.100 0.003 0.000 0.983 23 T CB 1.697 70.565 68.868 0.000 0.000 0.968 23 T HN 0.222 nan 8.240 nan 0.000 0.446 24 S N 2.254 117.956 115.700 0.003 0.000 2.571 24 S HA -0.002 4.468 4.470 0.000 0.000 0.297 24 S C 1.756 176.357 174.600 0.001 0.000 1.234 24 S CA -0.068 58.134 58.200 0.003 0.000 1.120 24 S CB -0.190 63.011 63.200 0.002 0.000 0.923 24 S HN 0.837 nan 8.310 nan 0.000 0.504 25 S N 4.621 120.322 115.700 0.002 0.000 2.465 25 S HA -0.132 4.338 4.470 0.000 0.000 0.241 25 S C 1.618 176.216 174.600 -0.004 0.000 1.000 25 S CA 0.604 58.804 58.200 -0.001 0.000 0.964 25 S CB -0.281 62.920 63.200 0.001 0.000 0.763 25 S HN 0.784 nan 8.310 nan 0.000 0.512 26 Q N 1.615 121.414 119.800 -0.001 0.000 2.170 26 Q HA -0.083 4.257 4.340 0.000 0.000 0.203 26 Q C 2.538 178.537 176.000 -0.002 0.000 0.976 26 Q CA 2.032 57.834 55.803 -0.001 0.000 0.858 26 Q CB -1.377 27.362 28.738 0.001 0.000 0.907 26 Q HN 0.972 nan 8.270 nan 0.000 0.433 27 T N -1.441 113.111 114.554 -0.003 0.000 2.737 27 T HA -0.089 4.261 4.350 0.000 0.000 0.265 27 T C 1.905 176.602 174.700 -0.006 0.000 1.038 27 T CA 1.493 63.591 62.100 -0.003 0.000 1.144 27 T CB -0.426 68.440 68.868 -0.003 0.000 0.866 27 T HN 0.292 nan 8.240 nan 0.000 0.434 28 S N 1.925 117.619 115.700 -0.010 0.000 2.603 28 S HA 0.066 4.536 4.470 0.000 0.000 0.220 28 S C 2.142 176.731 174.600 -0.019 0.000 0.967 28 S CA 0.443 58.633 58.200 -0.015 0.000 0.920 28 S CB -0.600 62.588 63.200 -0.020 0.000 0.773 28 S HN 0.764 nan 8.310 nan 0.000 0.529 29 S N 3.108 118.799 115.700 -0.016 0.000 2.344 29 S HA -0.192 4.278 4.470 0.000 0.000 0.217 29 S C 1.770 176.356 174.600 -0.025 0.000 1.033 29 S CA 0.940 59.127 58.200 -0.023 0.000 1.017 29 S CB -0.769 62.422 63.200 -0.015 0.000 0.941 29 S HN 0.454 nan 8.310 nan 0.000 0.430 30 E N 1.864 122.058 120.200 -0.010 0.000 2.236 30 E HA -0.251 4.099 4.350 0.000 0.000 0.205 30 E C 1.618 178.218 176.600 0.000 0.000 1.028 30 E CA 2.021 58.421 56.400 0.000 0.000 0.827 30 E CB -0.653 29.053 29.700 0.010 0.000 0.735 30 E HN 0.753 nan 8.360 nan 0.000 0.470 31 D N -0.179 120.220 120.400 -0.002 0.000 2.146 31 D HA -0.005 4.635 4.640 0.000 0.000 0.209 31 D C 2.000 178.308 176.300 0.013 0.000 0.973 31 D CA 0.511 54.519 54.000 0.012 0.000 0.860 31 D CB -0.282 40.517 40.800 -0.002 0.000 1.015 31 D HN -0.000 nan 8.370 nan 0.000 0.465 32 R N 0.668 121.156 120.500 -0.019 0.000 2.174 32 R HA -0.186 4.154 4.340 0.000 0.000 0.253 32 R C 1.894 178.163 176.300 -0.051 0.000 1.165 32 R CA 1.334 57.419 56.100 -0.026 0.000 0.984 32 R CB -0.104 30.169 30.300 -0.045 0.000 0.873 32 R HN 0.222 nan 8.270 nan 0.000 0.456 33 K N -1.132 119.191 120.400 -0.128 0.000 2.099 33 K HA 0.032 4.352 4.320 0.000 0.000 0.203 33 K C 2.215 178.643 176.600 -0.287 0.000 1.047 33 K CA 0.857 56.928 56.287 -0.360 0.000 0.963 33 K CB -0.133 32.143 32.500 -0.375 0.000 0.759 33 K HN 0.230 nan 8.250 nan 0.000 0.451 34 G N 1.173 109.936 108.800 -0.062 0.000 2.475 34 G HA2 -0.291 3.669 3.960 0.000 0.000 0.220 34 G HA3 -0.291 3.669 3.960 0.000 0.000 0.220 34 G C 1.319 176.268 174.900 0.082 0.000 1.125 34 G CA 0.755 45.883 45.100 0.047 0.000 0.755 34 G HN 0.238 nan 8.290 nan 0.000 0.565 35 F N 1.848 121.766 119.950 -0.053 0.000 2.118 35 F HA 0.038 4.565 4.527 0.000 0.000 0.293 35 F C 2.851 178.638 175.800 -0.022 0.000 1.102 35 F CA 1.710 59.693 58.000 -0.028 0.000 1.247 35 F CB -0.230 38.748 39.000 -0.036 0.000 1.017 35 F HN 0.128 nan 8.300 nan 0.000 0.475 36 S N -0.659 115.045 115.700 0.005 0.000 2.399 36 S HA -0.180 4.290 4.470 0.000 0.000 0.231 36 S C 1.858 176.449 174.600 -0.016 0.000 1.022 36 S CA 1.171 59.322 58.200 -0.083 0.000 0.983 36 S CB -0.740 62.431 63.200 -0.047 0.000 0.803 36 S HN 0.547 nan 8.310 nan 0.000 0.480 37 Y N 0.185 120.446 120.300 -0.065 0.000 2.516 37 Y HA 0.066 4.616 4.550 0.000 0.000 0.291 37 Y C 2.164 178.007 175.900 -0.096 0.000 1.131 37 Y CA -0.183 57.879 58.100 -0.062 0.000 1.281 37 Y CB 0.045 38.489 38.460 -0.027 0.000 1.013 37 Y HN 0.213 nan 8.280 nan 0.000 0.554 38 L N -0.788 120.438 121.223 0.004 0.000 2.179 38 L HA -0.079 4.261 4.340 0.000 0.000 0.208 38 L C 1.979 178.757 176.870 -0.153 0.000 1.096 38 L CA 1.126 55.919 54.840 -0.078 0.000 0.779 38 L CB -0.591 41.398 42.059 -0.117 0.000 0.922 38 L HN -0.080 nan 8.230 nan 0.000 0.443 39 V N -0.533 119.224 119.914 -0.261 0.000 2.295 39 V HA -0.291 3.829 4.120 0.000 0.000 0.246 39 V C 2.464 178.493 176.094 -0.108 0.000 1.049 39 V CA 2.301 64.457 62.300 -0.239 0.000 1.024 39 V CB -1.039 30.610 31.823 -0.289 0.000 0.648 39 V HN 0.516 nan 8.190 nan 0.000 0.447 40 T N 0.412 114.933 114.554 -0.055 0.000 2.708 40 T HA -0.165 4.186 4.350 0.000 0.000 0.266 40 T C 2.078 176.757 174.700 -0.034 0.000 1.037 40 T CA 1.637 63.723 62.100 -0.024 0.000 1.146 40 T CB -0.503 68.373 68.868 0.014 0.000 0.865 40 T HN 0.565 nan 8.240 nan 0.000 0.435 41 A N 1.261 124.062 122.820 -0.033 0.000 1.948 41 A HA -0.173 4.147 4.320 0.000 0.000 0.220 41 A C 2.523 180.086 177.584 -0.035 0.000 1.177 41 A CA 2.238 54.254 52.037 -0.035 0.000 0.636 41 A CB -1.230 17.755 19.000 -0.026 0.000 0.815 41 A HN 0.507 nan 8.150 nan 0.000 0.449 42 T N 0.085 114.611 114.554 -0.046 0.000 2.770 42 T HA 0.068 4.418 4.350 0.000 0.000 0.263 42 T C 2.298 176.978 174.700 -0.033 0.000 1.039 42 T CA 1.440 63.513 62.100 -0.044 0.000 1.142 42 T CB -0.544 68.288 68.868 -0.060 0.000 0.868 42 T HN 0.621 nan 8.240 nan 0.000 0.435 43 A N 0.817 123.617 122.820 -0.035 0.000 1.927 43 A HA -0.205 4.115 4.320 0.000 0.000 0.220 43 A C 2.702 180.278 177.584 -0.014 0.000 1.185 43 A CA 1.845 53.868 52.037 -0.023 0.000 0.639 43 A CB -1.483 17.503 19.000 -0.023 0.000 0.820 43 A HN 0.634 nan 8.150 nan 0.000 0.451 44 C N -1.524 117.765 119.300 -0.018 0.000 2.429 44 C HA -0.048 4.412 4.460 0.000 0.000 0.277 44 C C 2.759 177.748 174.990 -0.001 0.000 1.262 44 C CA 1.074 60.084 59.018 -0.014 0.000 1.733 44 C CB -1.201 26.524 27.740 -0.024 0.000 2.010 44 C HN 0.479 nan 8.230 nan 0.000 0.483 45 V N 1.122 121.034 119.914 -0.003 0.000 2.427 45 V HA -0.150 3.970 4.120 0.000 0.000 0.248 45 V C 2.624 178.740 176.094 0.037 0.000 1.051 45 V CA 2.046 64.353 62.300 0.011 0.000 1.048 45 V CB -1.114 30.706 31.823 -0.006 0.000 0.666 45 V HN 0.596 nan 8.190 nan 0.000 0.456 46 A N -0.075 122.758 122.820 0.020 0.000 1.898 46 A HA -0.172 4.148 4.320 0.000 0.000 0.216 46 A C 2.395 180.032 177.584 0.089 0.000 1.181 46 A CA 2.316 54.377 52.037 0.039 0.000 0.620 46 A CB -0.799 18.204 19.000 0.006 0.000 0.819 46 A HN 0.496 nan 8.150 nan 0.000 0.442 47 T N 0.228 114.810 114.554 0.047 0.000 2.857 47 T HA 0.100 4.450 4.350 0.000 0.000 0.266 47 T C 2.235 176.953 174.700 0.029 0.000 1.048 47 T CA 1.202 63.321 62.100 0.032 0.000 1.139 47 T CB -0.406 68.466 68.868 0.006 0.000 0.874 47 T HN 0.557 nan 8.240 nan 0.000 0.455 48 A N 0.954 123.795 122.820 0.034 0.000 1.908 48 A HA -0.149 4.171 4.320 0.000 0.000 0.218 48 A C 2.065 179.669 177.584 0.033 0.000 1.181 48 A CA 1.764 53.814 52.037 0.021 0.000 0.627 48 A CB -1.053 17.962 19.000 0.026 0.000 0.818 48 A HN 0.599 nan 8.150 nan 0.000 0.445 49 Y N 0.480 120.758 120.300 -0.037 0.000 2.070 49 Y HA -0.077 4.473 4.550 0.000 0.000 0.279 49 Y C 2.716 178.587 175.900 -0.047 0.000 1.134 49 Y CA 1.619 59.696 58.100 -0.037 0.000 1.113 49 Y CB -0.874 37.567 38.460 -0.032 0.000 0.981 49 Y HN 0.306 nan 8.280 nan 0.000 0.487 50 A N 1.073 123.881 122.820 -0.020 0.000 1.903 50 A HA -0.287 4.033 4.320 0.000 0.000 0.219 50 A C 2.445 179.905 177.584 -0.207 0.000 1.191 50 A CA 2.861 54.820 52.037 -0.131 0.000 0.638 50 A CB -1.789 17.220 19.000 0.015 0.000 0.823 50 A HN 0.751 nan 8.150 nan 0.000 0.451 51 A N -0.225 122.512 122.820 -0.138 0.000 1.841 51 A HA -0.222 4.098 4.320 0.000 0.000 0.216 51 A C 2.184 179.658 177.584 -0.183 0.000 1.199 51 A CA 2.396 54.347 52.037 -0.143 0.000 0.621 51 A CB -0.628 18.319 19.000 -0.089 0.000 0.835 51 A HN 0.453 nan 8.150 nan 0.000 0.445 52 K N 0.207 120.506 120.400 -0.168 0.000 2.077 52 K HA -0.246 4.074 4.320 0.000 0.000 0.213 52 K C 1.727 178.195 176.600 -0.220 0.000 1.051 52 K CA 2.222 58.410 56.287 -0.166 0.000 0.929 52 K CB -0.754 31.662 32.500 -0.141 0.000 0.715 52 K HN 0.558 nan 8.250 nan 0.000 0.451 53 N N 0.314 118.818 118.700 -0.327 0.000 2.166 53 N HA -0.121 4.619 4.740 0.000 0.000 0.186 53 N C 1.828 177.168 175.510 -0.283 0.000 1.019 53 N CA 1.315 54.163 53.050 -0.337 0.000 0.856 53 N CB 0.047 38.228 38.487 -0.509 0.000 0.993 53 N HN 0.033 nan 8.380 nan 0.000 0.426 54 V N 0.669 120.390 119.914 -0.323 0.000 2.667 54 V HA -0.095 4.025 4.120 0.000 0.000 0.252 54 V C 2.271 178.052 176.094 -0.521 0.000 1.065 54 V CA 0.766 62.787 62.300 -0.464 0.000 1.083 54 V CB 0.062 31.585 31.823 -0.501 0.000 0.692 54 V HN 0.051 nan 8.190 nan 0.000 0.468 55 V N -0.564 119.169 119.914 -0.302 0.000 2.346 55 V HA -0.212 3.908 4.120 0.000 0.000 0.244 55 V C 2.541 178.579 176.094 -0.094 0.000 1.037 55 V CA 2.391 64.588 62.300 -0.170 0.000 1.029 55 V CB -0.739 31.021 31.823 -0.105 0.000 0.663 55 V HN 0.567 nan 8.190 nan 0.000 0.454 56 T N 0.044 114.531 114.554 -0.110 0.000 2.594 56 T HA -0.376 3.974 4.350 0.000 0.000 0.266 56 T C 1.860 176.544 174.700 -0.027 0.000 1.070 56 T CA 2.457 64.516 62.100 -0.069 0.000 1.166 56 T CB -0.342 68.469 68.868 -0.095 0.000 0.862 56 T HN 0.579 nan 8.240 nan 0.000 0.436 57 Q N -0.044 119.728 119.800 -0.046 0.000 1.948 57 Q HA -0.074 4.266 4.340 0.000 0.000 0.205 57 Q C 2.224 178.345 176.000 0.201 0.000 0.992 57 Q CA 1.830 57.661 55.803 0.046 0.000 0.849 57 Q CB -0.549 28.201 28.738 0.019 0.000 0.918 57 Q HN 0.555 nan 8.270 nan 0.000 0.421 58 F N 0.089 120.019 119.950 -0.034 0.000 2.085 58 F HA -0.297 4.230 4.527 0.000 0.000 0.299 58 F C 2.255 178.039 175.800 -0.027 0.000 1.096 58 F CA 0.140 58.123 58.000 -0.028 0.000 1.227 58 F CB -0.212 38.771 39.000 -0.028 0.000 0.983 58 F HN 0.161 nan 8.300 nan 0.000 0.482 59 I N 0.517 121.191 120.570 0.174 0.000 2.361 59 I HA -0.253 3.918 4.170 0.000 0.000 0.251 59 I C 2.404 178.550 176.117 0.049 0.000 1.133 59 I CA 1.469 62.817 61.300 0.080 0.000 1.413 59 I CB -0.821 37.205 38.000 0.043 0.000 1.073 59 I HN -0.001 nan 8.210 nan 0.000 0.424 60 S N -1.345 114.385 115.700 0.051 0.000 2.593 60 S HA 0.011 4.481 4.470 0.000 0.000 0.217 60 S C 1.832 176.447 174.600 0.025 0.000 0.966 60 S CA 0.393 58.609 58.200 0.027 0.000 0.914 60 S CB -0.655 62.556 63.200 0.019 0.000 0.776 60 S HN 0.482 nan 8.310 nan 0.000 0.523 61 S N 1.147 116.868 115.700 0.037 0.000 2.522 61 S HA 0.214 4.684 4.470 0.000 0.000 0.227 61 S C 1.452 176.044 174.600 -0.013 0.000 0.986 61 S CA -0.007 58.198 58.200 0.008 0.000 0.929 61 S CB -0.530 62.660 63.200 -0.016 0.000 0.769 61 S HN 0.565 nan 8.310 nan 0.000 0.529 62 L N 0.836 122.055 121.223 -0.006 0.000 2.408 62 L HA 0.213 4.553 4.340 0.000 0.000 0.215 62 L C 1.450 178.312 176.870 -0.014 0.000 1.081 62 L CA -0.092 54.739 54.840 -0.014 0.000 0.840 62 L CB -0.456 41.597 42.059 -0.010 0.000 1.002 62 L HN 0.203 nan 8.230 nan 0.000 0.468 63 S N 0.535 116.229 115.700 -0.008 0.000 2.687 63 S HA 0.186 4.656 4.470 0.000 0.000 0.248 63 S C 0.518 175.109 174.600 -0.016 0.000 1.390 63 S CA -0.230 57.963 58.200 -0.012 0.000 0.963 63 S CB 0.297 63.492 63.200 -0.008 0.000 0.957 63 S HN 0.280 nan 8.310 nan 0.000 0.584 64 A N 1.370 124.178 122.820 -0.019 0.000 2.477 64 A HA 0.446 4.766 4.320 0.000 0.000 0.246 64 A C 0.895 178.467 177.584 -0.020 0.000 1.078 64 A CA -0.538 51.485 52.037 -0.023 0.000 0.770 64 A CB -0.247 18.737 19.000 -0.027 0.000 1.011 64 A HN 0.782 nan 8.150 nan 0.000 0.494 65 S N 1.820 117.507 115.700 -0.021 0.000 2.618 65 S HA 0.393 4.863 4.470 0.000 0.000 0.254 65 S C 1.370 175.959 174.600 -0.018 0.000 1.284 65 S CA -0.030 58.159 58.200 -0.019 0.000 0.975 65 S CB 0.257 63.445 63.200 -0.020 0.000 1.022 65 S HN 1.435 nan 8.310 nan 0.000 0.571 66 A N 0.594 123.404 122.820 -0.016 0.000 2.044 66 A HA 0.030 4.350 4.320 0.000 0.000 0.213 66 A C 1.811 179.384 177.584 -0.019 0.000 1.169 66 A CA 0.823 52.851 52.037 -0.016 0.000 0.724 66 A CB -0.768 18.224 19.000 -0.012 0.000 0.840 66 A HN 0.892 nan 8.150 nan 0.000 0.463 67 D N 0.040 120.428 120.400 -0.019 0.000 2.312 67 D HA -0.038 4.602 4.640 0.000 0.000 0.211 67 D C 0.322 176.607 176.300 -0.025 0.000 0.964 67 D CA 0.427 54.415 54.000 -0.020 0.000 0.877 67 D CB -0.512 40.276 40.800 -0.019 0.000 0.924 67 D HN 0.139 nan 8.370 nan 0.000 0.515 68 V N 2.717 122.614 119.914 -0.028 0.000 2.485 68 V HA 0.017 4.137 4.120 0.000 0.000 0.287 68 V C 1.303 177.374 176.094 -0.039 0.000 1.022 68 V CA -0.316 61.963 62.300 -0.036 0.000 1.067 68 V CB 0.329 32.130 31.823 -0.037 0.000 0.967 68 V HN 0.072 nan 8.190 nan 0.000 0.479 69 L N 4.668 125.863 121.223 -0.046 0.000 2.356 69 L HA 0.492 4.832 4.340 0.000 0.000 0.165 69 L C 0.723 177.558 176.870 -0.059 0.000 0.926 69 L CA 0.329 55.139 54.840 -0.050 0.000 1.088 69 L CB -0.208 41.818 42.059 -0.056 0.000 1.518 69 L HN 0.694 nan 8.230 nan 0.000 0.470 70 A N -0.278 122.501 122.820 -0.067 0.000 2.249 70 A HA 0.392 4.712 4.320 0.000 0.000 0.238 70 A C -0.503 177.037 177.584 -0.074 0.000 1.638 70 A CA -0.617 51.375 52.037 -0.075 0.000 1.716 70 A CB -0.785 18.183 19.000 -0.054 0.000 0.959 70 A HN 0.447 nan 8.150 nan 0.000 0.901 71 L N 0.809 121.975 121.223 -0.096 0.000 2.475 71 L HA 0.368 4.708 4.340 0.000 0.000 0.250 71 L C 1.888 178.720 176.870 -0.064 0.000 1.224 71 L CA 0.163 54.956 54.840 -0.078 0.000 0.821 71 L CB 0.588 42.596 42.059 -0.085 0.000 1.141 71 L HN 0.789 nan 8.230 nan 0.000 0.494 72 S N 0.363 116.056 115.700 -0.013 0.000 2.278 72 S HA 0.144 4.614 4.470 0.000 0.000 0.218 72 S C 0.183 174.869 174.600 0.143 0.000 1.345 72 S CA -0.230 57.997 58.200 0.045 0.000 1.006 72 S CB 0.289 63.518 63.200 0.049 0.000 0.811 72 S HN 0.568 nan 8.310 nan 0.000 0.459 73 K N -0.415 120.098 120.400 0.188 0.000 2.415 73 K HA 0.763 5.083 4.320 0.000 0.000 0.275 73 K C -0.730 176.030 176.600 0.267 0.000 1.019 73 K CA -0.815 55.646 56.287 0.290 0.000 1.173 73 K CB 0.415 32.989 32.500 0.124 0.000 1.602 73 K HN 0.618 nan 8.250 nan 0.000 0.717 74 I N 0.512 121.116 120.570 0.057 0.000 2.735 74 I HA 0.114 4.284 4.170 0.000 0.000 0.287 74 I C -1.768 174.241 176.117 -0.181 0.000 1.452 74 I CA -0.303 60.959 61.300 -0.062 0.000 1.061 74 I CB 1.907 39.813 38.000 -0.157 0.000 1.383 74 I HN 0.586 nan 8.210 nan 0.000 0.425 75 E N 7.444 127.563 120.200 -0.135 0.000 2.231 75 E HA 0.670 5.020 4.350 0.000 0.000 0.277 75 E C -1.135 175.339 176.600 -0.210 0.000 0.999 75 E CA -0.717 55.588 56.400 -0.158 0.000 0.827 75 E CB 2.532 32.178 29.700 -0.089 0.000 1.101 75 E HN 0.423 nan 8.360 nan 0.000 0.393 76 I N 2.000 122.417 120.570 -0.255 0.000 2.607 76 I HA 0.214 4.384 4.170 0.000 0.000 0.290 76 I C -0.454 175.542 176.117 -0.201 0.000 1.129 76 I CA -0.818 60.312 61.300 -0.283 0.000 1.042 76 I CB 2.076 39.739 38.000 -0.560 0.000 1.242 76 I HN 0.249 nan 8.210 nan 0.000 0.421 77 K N 5.882 126.220 120.400 -0.104 0.000 2.312 77 K HA 0.352 4.672 4.320 0.000 0.000 0.287 77 K C 0.541 177.079 176.600 -0.104 0.000 1.062 77 K CA -0.371 55.863 56.287 -0.087 0.000 0.934 77 K CB 0.833 33.320 32.500 -0.021 0.000 1.027 77 K HN 0.662 nan 8.250 nan 0.000 0.478 78 L N 3.134 124.220 121.223 -0.228 0.000 2.675 78 L HA -0.052 4.288 4.340 0.000 0.000 0.238 78 L C 1.023 177.912 176.870 0.031 0.000 1.155 78 L CA 0.341 54.965 54.840 -0.361 0.000 0.881 78 L CB -0.042 41.473 42.059 -0.907 0.000 1.008 78 L HN 0.573 nan 8.230 nan 0.000 0.443 79 S N -1.175 114.557 115.700 0.052 0.000 2.540 79 S HA 0.024 4.494 4.470 0.000 0.000 0.218 79 S C 1.014 175.696 174.600 0.135 0.000 0.977 79 S CA -0.082 58.186 58.200 0.113 0.000 0.918 79 S CB 0.161 63.400 63.200 0.065 0.000 0.806 79 S HN 0.446 nan 8.310 nan 0.000 0.496 80 D N 1.263 121.750 120.400 0.145 0.000 2.355 80 D HA 0.158 4.798 4.640 0.000 0.000 0.206 80 D C 0.380 176.799 176.300 0.199 0.000 1.010 80 D CA 0.386 54.477 54.000 0.152 0.000 0.875 80 D CB 0.410 41.303 40.800 0.156 0.000 0.966 80 D HN 0.369 nan 8.370 nan 0.000 0.512 81 I N 4.292 125.031 120.570 0.282 0.000 2.316 81 I HA 0.165 4.335 4.170 0.000 0.000 0.286 81 I C -2.220 174.142 176.117 0.409 0.000 1.107 81 I CA -1.770 59.743 61.300 0.354 0.000 1.219 81 I CB 0.924 39.223 38.000 0.498 0.000 1.455 81 I HN -0.299 nan 8.210 nan 0.000 0.498 82 P HA 0.018 nan 4.420 nan 0.000 0.272 82 P C -0.098 177.261 177.300 0.098 0.000 1.230 82 P CA -0.228 63.003 63.100 0.219 0.000 0.788 82 P CB 0.877 32.634 31.700 0.095 0.000 0.949 83 E N 0.165 120.233 120.200 -0.220 0.000 2.437 83 E HA 0.177 4.527 4.350 0.000 0.000 0.263 83 E C 0.915 177.265 176.600 -0.416 0.000 1.030 83 E CA 0.783 56.615 56.400 -0.947 0.000 0.934 83 E CB -0.451 28.757 29.700 -0.821 0.000 0.943 83 E HN 0.794 nan 8.360 nan 0.000 0.444 84 G N 3.209 111.771 108.800 -0.397 0.000 2.160 84 G HA2 -0.299 3.661 3.960 0.000 0.000 0.244 84 G HA3 -0.299 3.661 3.960 0.000 0.000 0.244 84 G C -0.075 174.745 174.900 -0.133 0.000 1.022 84 G CA 0.716 45.687 45.100 -0.214 0.000 0.741 84 G HN 0.533 nan 8.290 nan 0.000 0.508 85 K N -0.912 119.429 120.400 -0.098 0.000 2.536 85 K HA 0.551 4.871 4.320 0.000 0.000 0.269 85 K C -1.133 175.470 176.600 0.005 0.000 0.965 85 K CA -0.901 55.362 56.287 -0.041 0.000 0.860 85 K CB 1.359 33.858 32.500 -0.002 0.000 1.423 85 K HN 0.159 nan 8.250 nan 0.000 0.438 86 N N 0.941 119.633 118.700 -0.013 0.000 2.272 86 N HA 0.587 5.327 4.740 0.000 0.000 0.305 86 N C -1.949 173.595 175.510 0.056 0.000 1.103 86 N CA -0.468 52.588 53.050 0.009 0.000 0.791 86 N CB 2.026 40.426 38.487 -0.144 0.000 1.356 86 N HN 0.242 nan 8.380 nan 0.000 0.486 87 V N 0.637 120.648 119.914 0.162 0.000 2.971 87 V HA 0.829 4.949 4.120 0.000 0.000 0.309 87 V C -0.747 175.497 176.094 0.250 0.000 1.130 87 V CA -1.018 61.364 62.300 0.137 0.000 0.964 87 V CB 1.641 33.540 31.823 0.127 0.000 1.029 87 V HN 0.900 nan 8.190 nan 0.000 0.427 88 A N 3.380 126.238 122.820 0.063 0.000 2.304 88 A HA 0.929 5.249 4.320 0.000 0.000 0.323 88 A C -1.296 176.192 177.584 -0.160 0.000 1.195 88 A CA -0.225 51.915 52.037 0.171 0.000 0.826 88 A CB 0.474 19.615 19.000 0.234 0.000 1.184 88 A HN 0.580 nan 8.150 nan 0.000 0.496 89 F N 1.185 121.188 119.950 0.089 0.000 2.520 89 F HA 0.507 5.034 4.527 0.000 0.000 0.322 89 F C 0.417 176.266 175.800 0.082 0.000 1.103 89 F CA -0.917 57.119 58.000 0.059 0.000 0.926 89 F CB 2.071 41.076 39.000 0.007 0.000 1.154 89 F HN 0.544 nan 8.300 nan 0.000 0.453 90 K N 2.353 122.898 120.400 0.241 0.000 2.412 90 K HA 0.236 4.556 4.320 0.000 0.000 0.281 90 K C -1.730 175.067 176.600 0.328 0.000 1.027 90 K CA 0.241 56.648 56.287 0.201 0.000 0.989 90 K CB 0.255 32.834 32.500 0.131 0.000 0.935 90 K HN 0.631 nan 8.250 nan 0.000 0.475 91 W N 4.744 126.058 121.300 0.022 0.000 3.953 91 W HA 0.265 4.925 4.660 0.000 0.000 0.286 91 W C -0.777 175.730 176.519 -0.020 0.000 1.256 91 W CA -0.600 56.747 57.345 0.004 0.000 1.244 91 W CB 0.977 30.436 29.460 -0.001 0.000 1.262 91 W HN 0.757 nan 8.180 nan 0.000 0.522 92 R N 4.066 124.219 120.500 -0.579 0.000 3.358 92 R HA -0.207 4.133 4.340 0.000 0.000 0.248 92 R C 0.998 177.127 176.300 -0.284 0.000 0.981 92 R CA 1.798 57.538 56.100 -0.600 0.000 0.662 92 R CB -1.475 28.178 30.300 -1.077 0.000 1.037 92 R HN 1.518 nan 8.270 nan 0.000 0.460 93 G N -0.636 108.074 108.800 -0.149 0.000 5.259 93 G HA2 -0.338 3.622 3.960 0.000 0.000 0.288 93 G HA3 -0.338 3.622 3.960 0.000 0.000 0.288 93 G C -0.266 174.608 174.900 -0.044 0.000 1.534 93 G CA 0.337 45.384 45.100 -0.087 0.000 1.031 93 G HN 0.186 nan 8.290 nan 0.000 0.724 94 K N 2.450 122.821 120.400 -0.049 0.000 2.154 94 K HA 0.536 4.856 4.320 0.000 0.000 0.264 94 K C -2.156 174.444 176.600 -0.000 0.000 1.008 94 K CA -1.852 54.415 56.287 -0.033 0.000 0.937 94 K CB 0.515 32.981 32.500 -0.056 0.000 1.002 94 K HN 0.222 nan 8.250 nan 0.000 0.469 95 P HA -0.102 nan 4.420 nan 0.000 0.271 95 P C -0.739 176.484 177.300 -0.129 0.000 1.212 95 P CA 0.035 63.079 63.100 -0.093 0.000 0.788 95 P CB 0.322 31.883 31.700 -0.231 0.000 0.865 96 L N 2.042 123.204 121.223 -0.102 0.000 2.476 96 L HA 0.518 4.858 4.340 0.000 0.000 0.269 96 L C -1.613 175.270 176.870 0.020 0.000 0.965 96 L CA -0.419 54.366 54.840 -0.091 0.000 0.845 96 L CB 0.687 42.741 42.059 -0.009 0.000 1.259 96 L HN 0.051 nan 8.230 nan 0.000 0.403 97 F N 4.362 124.342 119.950 0.050 0.000 2.397 97 F HA 0.739 5.266 4.527 0.000 0.000 0.331 97 F C 0.137 175.980 175.800 0.071 0.000 1.090 97 F CA -1.030 57.033 58.000 0.106 0.000 1.065 97 F CB 1.918 40.969 39.000 0.084 0.000 1.184 97 F HN 0.136 nan 8.300 nan 0.000 0.499 98 V N 3.290 123.437 119.914 0.388 0.000 2.488 98 V HA 0.455 4.575 4.120 0.000 0.000 0.293 98 V C -0.509 175.788 176.094 0.338 0.000 1.027 98 V CA -0.907 61.549 62.300 0.259 0.000 0.862 98 V CB 1.638 33.563 31.823 0.171 0.000 1.008 98 V HN 0.719 nan 8.190 nan 0.000 0.428 99 R N 2.350 123.035 120.500 0.308 0.000 2.437 99 R HA 0.475 4.815 4.340 0.000 0.000 0.310 99 R C -0.657 175.750 176.300 0.178 0.000 0.955 99 R CA -0.654 55.586 56.100 0.232 0.000 0.851 99 R CB 1.230 31.626 30.300 0.160 0.000 1.161 99 R HN 0.932 nan 8.270 nan 0.000 0.446 100 H N 5.053 124.052 119.070 -0.118 0.000 2.820 100 H HA 0.246 4.802 4.556 0.000 0.000 0.278 100 H C -0.504 174.596 175.328 -0.381 0.000 1.142 100 H CA -0.616 55.065 56.048 -0.612 0.000 1.346 100 H CB 0.454 29.797 29.762 -0.698 0.000 1.438 100 H HN 0.359 nan 8.280 nan 0.000 0.473 101 R N 2.570 122.974 120.500 -0.160 0.000 2.410 101 R HA 0.115 4.455 4.340 0.000 0.000 0.288 101 R C 0.357 176.537 176.300 -0.200 0.000 1.051 101 R CA -0.371 55.639 56.100 -0.149 0.000 1.021 101 R CB 1.191 31.451 30.300 -0.066 0.000 1.032 101 R HN 0.634 nan 8.270 nan 0.000 0.481 102 T N -1.319 113.118 114.554 -0.195 0.000 2.874 102 T HA 0.015 4.365 4.350 0.000 0.000 0.281 102 T C 1.031 175.670 174.700 -0.101 0.000 0.994 102 T CA -0.680 61.313 62.100 -0.178 0.000 1.015 102 T CB 1.550 70.321 68.868 -0.161 0.000 1.028 102 T HN 0.639 nan 8.240 nan 0.000 0.523 103 Q N 0.726 120.480 119.800 -0.076 0.000 2.364 103 Q HA 0.076 4.416 4.340 0.000 0.000 0.207 103 Q C 2.218 178.195 176.000 -0.038 0.000 0.970 103 Q CA 1.144 56.921 55.803 -0.043 0.000 0.888 103 Q CB -0.737 27.983 28.738 -0.029 0.000 0.951 103 Q HN 0.921 nan 8.270 nan 0.000 0.469 104 A N 0.309 123.098 122.820 -0.052 0.000 2.019 104 A HA -0.219 4.101 4.320 0.000 0.000 0.219 104 A C 1.565 179.125 177.584 -0.041 0.000 1.164 104 A CA 1.673 53.682 52.037 -0.047 0.000 0.644 104 A CB -0.211 18.754 19.000 -0.058 0.000 0.805 104 A HN 0.556 nan 8.150 nan 0.000 0.449 105 E N -0.592 119.582 120.200 -0.043 0.000 2.132 105 E HA 0.116 4.466 4.350 0.000 0.000 0.193 105 E C 1.617 178.211 176.600 -0.010 0.000 0.951 105 E CA 0.364 56.747 56.400 -0.030 0.000 0.843 105 E CB -0.215 29.461 29.700 -0.040 0.000 0.807 105 E HN 0.584 nan 8.360 nan 0.000 0.467 106 I N 2.641 123.206 120.570 -0.010 0.000 2.576 106 I HA -0.299 3.871 4.170 0.000 0.000 0.263 106 I C 1.579 177.708 176.117 0.021 0.000 1.183 106 I CA 0.705 62.012 61.300 0.012 0.000 1.432 106 I CB -0.529 37.477 38.000 0.011 0.000 1.100 106 I HN 0.152 nan 8.210 nan 0.000 0.452 107 N N 0.446 119.152 118.700 0.009 0.000 2.278 107 N HA -0.077 4.663 4.740 0.000 0.000 0.181 107 N C 1.797 177.314 175.510 0.010 0.000 1.023 107 N CA 0.801 53.860 53.050 0.014 0.000 0.862 107 N CB -0.311 38.178 38.487 0.004 0.000 1.003 107 N HN 0.457 nan 8.380 nan 0.000 0.431 108 Q N 1.056 120.856 119.800 0.001 0.000 2.045 108 Q HA -0.127 4.213 4.340 0.000 0.000 0.206 108 Q C 1.401 177.405 176.000 0.007 0.000 0.991 108 Q CA 1.158 56.961 55.803 0.001 0.000 0.851 108 Q CB -0.085 28.652 28.738 -0.002 0.000 0.911 108 Q HN 0.300 nan 8.270 nan 0.000 0.418 109 E N -0.076 120.132 120.200 0.012 0.000 2.267 109 E HA -0.159 4.191 4.350 0.000 0.000 0.197 109 E C 1.323 177.871 176.600 -0.087 0.000 0.998 109 E CA 1.173 57.572 56.400 -0.001 0.000 0.830 109 E CB -0.073 29.644 29.700 0.028 0.000 0.751 109 E HN 0.380 nan 8.360 nan 0.000 0.491 110 A N 0.390 123.175 122.820 -0.059 0.000 2.343 110 A HA 0.075 4.395 4.320 0.000 0.000 0.223 110 A C 0.796 178.379 177.584 -0.002 0.000 1.214 110 A CA -0.192 51.788 52.037 -0.094 0.000 0.900 110 A CB 0.355 19.430 19.000 0.126 0.000 0.942 110 A HN -0.014 nan 8.150 nan 0.000 0.507 111 E N 0.838 121.039 120.200 0.002 0.000 2.674 111 E HA 0.423 4.773 4.350 0.000 0.000 0.240 111 E C -1.424 175.186 176.600 0.017 0.000 1.213 111 E CA -0.103 56.313 56.400 0.027 0.000 1.357 111 E CB 0.710 30.424 29.700 0.023 0.000 1.467 111 E HN 0.208 nan 8.360 nan 0.000 0.448 112 V N 0.140 120.061 119.914 0.012 0.000 3.012 112 V HA 0.095 4.215 4.120 0.000 0.000 0.307 112 V C -0.214 175.905 176.094 0.041 0.000 1.166 112 V CA -1.178 61.139 62.300 0.027 0.000 0.974 112 V CB 2.397 34.240 31.823 0.034 0.000 1.040 112 V HN 0.305 nan 8.190 nan 0.000 0.428 113 D N 2.009 122.439 120.400 0.049 0.000 2.426 113 D HA 0.026 4.666 4.640 0.000 0.000 0.271 113 D C 1.247 177.581 176.300 0.058 0.000 1.376 113 D CA 0.340 54.373 54.000 0.054 0.000 1.149 113 D CB 1.242 42.072 40.800 0.049 0.000 1.118 113 D HN 0.386 nan 8.370 nan 0.000 0.529 114 V N 2.202 122.158 119.914 0.070 0.000 3.284 114 V HA -0.226 3.894 4.120 0.000 0.000 0.273 114 V C 2.242 178.374 176.094 0.064 0.000 1.178 114 V CA 1.819 64.164 62.300 0.074 0.000 1.177 114 V CB -0.661 31.234 31.823 0.119 0.000 0.793 114 V HN 0.486 nan 8.190 nan 0.000 0.536 115 S N -1.097 114.637 115.700 0.057 0.000 2.503 115 S HA 0.115 4.585 4.470 0.000 0.000 0.215 115 S C 1.303 175.929 174.600 0.044 0.000 1.003 115 S CA -0.165 58.063 58.200 0.047 0.000 0.910 115 S CB -0.061 63.165 63.200 0.042 0.000 0.790 115 S HN 0.598 nan 8.310 nan 0.000 0.514 116 K N 1.293 121.722 120.400 0.048 0.000 2.675 116 K HA 0.414 4.734 4.320 0.000 0.000 0.213 116 K C -0.729 175.901 176.600 0.049 0.000 1.074 116 K CA -0.095 56.220 56.287 0.047 0.000 1.172 116 K CB 0.172 32.701 32.500 0.050 0.000 0.927 116 K HN 0.378 nan 8.250 nan 0.000 0.471 117 L N 0.348 121.600 121.223 0.049 0.000 2.325 117 L HA 0.374 4.714 4.340 0.000 0.000 0.278 117 L C 1.593 178.492 176.870 0.048 0.000 1.023 117 L CA -0.619 54.249 54.840 0.047 0.000 0.811 117 L CB 1.606 43.697 42.059 0.053 0.000 1.249 117 L HN 0.085 nan 8.230 nan 0.000 0.431 118 R N 0.905 121.432 120.500 0.045 0.000 2.080 118 R HA -0.153 4.187 4.340 0.000 0.000 0.236 118 R C -0.002 176.354 176.300 0.095 0.000 1.137 118 R CA 1.634 57.772 56.100 0.062 0.000 0.943 118 R CB 0.168 30.498 30.300 0.050 0.000 0.846 118 R HN 0.642 nan 8.270 nan 0.000 0.431 119 D N 0.513 120.973 120.400 0.101 0.000 2.453 119 D HA 0.215 4.855 4.640 0.000 0.000 0.238 119 D C -2.565 173.774 176.300 0.065 0.000 1.088 119 D CA -2.537 51.517 54.000 0.090 0.000 0.854 119 D CB 1.539 42.415 40.800 0.127 0.000 1.076 119 D HN 0.060 nan 8.370 nan 0.000 0.533 120 P HA 0.145 nan 4.420 nan 0.000 0.275 120 P C -0.921 176.413 177.300 0.057 0.000 1.276 120 P CA -0.175 62.956 63.100 0.053 0.000 0.782 120 P CB 0.706 32.434 31.700 0.047 0.000 0.851 121 Q N 1.354 121.197 119.800 0.072 0.000 2.353 121 Q HA 0.259 4.599 4.340 0.000 0.000 0.275 121 Q C -1.063 175.004 176.000 0.111 0.000 1.029 121 Q CA -0.661 55.196 55.803 0.090 0.000 0.848 121 Q CB 2.286 31.071 28.738 0.079 0.000 1.390 121 Q HN 0.573 nan 8.270 nan 0.000 0.401 122 H N 1.811 120.915 119.070 0.057 0.000 2.489 122 H HA 0.047 4.603 4.556 0.000 0.000 0.322 122 H C 0.283 175.655 175.328 0.073 0.000 1.091 122 H CA 0.133 56.218 56.048 0.062 0.000 1.291 122 H CB 1.574 31.367 29.762 0.051 0.000 1.436 122 H HN 0.842 nan 8.280 nan 0.000 0.480 123 D N 3.708 124.040 120.400 -0.113 0.000 2.276 123 D HA -0.206 4.434 4.640 0.000 0.000 0.200 123 D C 1.834 178.265 176.300 0.217 0.000 1.004 123 D CA 1.423 55.453 54.000 0.049 0.000 0.898 123 D CB 0.177 40.949 40.800 -0.047 0.000 0.906 123 D HN 0.629 nan 8.370 nan 0.000 0.457 124 L N -0.359 121.124 121.223 0.434 0.000 2.072 124 L HA -0.064 4.276 4.340 0.000 0.000 0.205 124 L C 1.378 178.353 176.870 0.175 0.000 1.079 124 L CA 1.483 56.486 54.840 0.271 0.000 0.752 124 L CB -0.514 41.657 42.059 0.187 0.000 0.906 124 L HN 0.151 nan 8.230 nan 0.000 0.436 125 D N -1.657 118.842 120.400 0.166 0.000 2.370 125 D HA -0.012 4.628 4.640 0.000 0.000 0.230 125 D C 1.709 178.075 176.300 0.109 0.000 1.143 125 D CA 0.027 54.092 54.000 0.108 0.000 0.834 125 D CB 0.176 41.023 40.800 0.078 0.000 0.944 125 D HN 0.095 nan 8.370 nan 0.000 0.504 126 R N -0.153 120.431 120.500 0.139 0.000 2.221 126 R HA 0.220 4.560 4.340 0.000 0.000 0.195 126 R C 0.292 176.706 176.300 0.190 0.000 0.956 126 R CA 0.455 56.641 56.100 0.143 0.000 1.064 126 R CB 0.913 31.297 30.300 0.140 0.000 1.049 126 R HN 0.267 nan 8.270 nan 0.000 0.534 127 V N -2.462 117.578 119.914 0.210 0.000 3.102 127 V HA 0.432 4.552 4.120 0.000 0.000 0.312 127 V C 0.095 176.346 176.094 0.263 0.000 1.135 127 V CA -1.032 61.448 62.300 0.300 0.000 1.022 127 V CB 2.601 34.602 31.823 0.297 0.000 1.056 127 V HN -0.074 nan 8.190 nan 0.000 0.436 128 K N 0.113 120.726 120.400 0.354 0.000 2.159 128 K HA 0.336 4.656 4.320 0.000 0.000 0.210 128 K C 0.250 177.048 176.600 0.329 0.000 1.026 128 K CA 0.294 56.760 56.287 0.299 0.000 0.959 128 K CB 0.084 32.771 32.500 0.311 0.000 0.890 128 K HN 0.562 nan 8.250 nan 0.000 0.459 129 K N 2.271 122.960 120.400 0.483 0.000 2.284 129 K HA 0.129 4.449 4.320 0.000 0.000 0.287 129 K C -2.305 174.456 176.600 0.268 0.000 1.081 129 K CA -1.569 54.890 56.287 0.286 0.000 0.910 129 K CB 1.212 33.782 32.500 0.116 0.000 1.088 129 K HN -0.116 nan 8.250 nan 0.000 0.478 130 P HA -0.231 nan 4.420 nan 0.000 0.229 130 P C 0.475 177.808 177.300 0.055 0.000 1.147 130 P CA 1.221 64.390 63.100 0.115 0.000 0.766 130 P CB 0.206 31.955 31.700 0.083 0.000 0.775 131 E N -2.574 117.629 120.200 0.004 0.000 2.490 131 E HA -0.014 4.336 4.350 0.000 0.000 0.209 131 E C -0.273 176.068 176.600 -0.431 0.000 0.971 131 E CA 0.130 56.398 56.400 -0.221 0.000 0.988 131 E CB -0.088 29.404 29.700 -0.345 0.000 1.029 131 E HN 0.291 nan 8.360 nan 0.000 0.496 132 W N 1.570 122.954 121.300 0.140 0.000 2.393 132 W HA 0.462 5.122 4.660 0.000 0.000 0.315 132 W C -0.733 175.884 176.519 0.163 0.000 1.009 132 W CA -0.924 56.518 57.345 0.162 0.000 1.313 132 W CB 1.665 31.270 29.460 0.242 0.000 1.269 132 W HN -0.224 nan 8.180 nan 0.000 0.420 133 V N 6.514 126.597 119.914 0.281 0.000 2.370 133 V HA 0.576 4.696 4.120 0.000 0.000 0.279 133 V C -0.458 175.715 176.094 0.131 0.000 1.029 133 V CA -0.672 61.750 62.300 0.203 0.000 0.870 133 V CB 0.477 32.411 31.823 0.186 0.000 0.984 133 V HN 0.472 nan 8.190 nan 0.000 0.451 134 I N 7.831 128.383 120.570 -0.030 0.000 2.433 134 I HA 0.598 4.768 4.170 0.000 0.000 0.292 134 I C -1.000 175.069 176.117 -0.079 0.000 1.001 134 I CA -0.674 60.521 61.300 -0.176 0.000 1.119 134 I CB 1.715 39.298 38.000 -0.695 0.000 1.289 134 I HN 0.569 nan 8.210 nan 0.000 0.438 135 L N 5.236 126.449 121.223 -0.016 0.000 2.671 135 L HA 0.549 4.889 4.340 0.000 0.000 0.259 135 L C -0.735 176.079 176.870 -0.092 0.000 1.021 135 L CA -0.937 53.892 54.840 -0.019 0.000 0.871 135 L CB 0.924 42.988 42.059 0.008 0.000 1.472 135 L HN 0.107 nan 8.230 nan 0.000 0.410 136 V N 1.138 120.992 119.914 -0.099 0.000 2.405 136 V HA 0.433 4.553 4.120 0.000 0.000 0.264 136 V C 1.276 177.175 176.094 -0.324 0.000 1.048 136 V CA 0.238 62.452 62.300 -0.143 0.000 0.966 136 V CB 0.583 32.394 31.823 -0.021 0.000 1.015 136 V HN 0.978 nan 8.190 nan 0.000 0.477 137 G N 4.742 113.147 108.800 -0.658 0.000 2.909 137 G HA2 0.326 4.286 3.960 0.000 0.000 0.269 137 G HA3 0.326 4.286 3.960 0.000 0.000 0.269 137 G C -0.160 174.501 174.900 -0.398 0.000 0.726 137 G CA 0.072 44.632 45.100 -0.899 0.000 2.082 137 G HN 0.566 nan 8.290 nan 0.000 0.588 138 V N 1.343 121.103 119.914 -0.258 0.000 2.488 138 V HA 0.164 4.285 4.120 0.000 0.000 0.293 138 V C 0.479 176.511 176.094 -0.103 0.000 1.027 138 V CA -1.522 60.696 62.300 -0.137 0.000 0.862 138 V CB 1.091 32.858 31.823 -0.093 0.000 1.008 138 V HN 0.494 nan 8.190 nan 0.000 0.428 139 C N 4.474 123.751 119.300 -0.038 0.000 2.597 139 C HA 0.124 4.584 4.460 0.000 0.000 0.412 139 C C 2.227 177.279 174.990 0.104 0.000 1.348 139 C CA 1.067 60.134 59.018 0.082 0.000 1.769 139 C CB 0.498 28.341 27.740 0.171 0.000 2.641 139 C HN 1.109 nan 8.230 nan 0.000 0.612 140 T N 1.520 116.181 114.554 0.179 0.000 3.113 140 T HA -0.042 4.308 4.350 0.000 0.000 0.256 140 T C 1.482 176.233 174.700 0.086 0.000 1.131 140 T CA 1.386 63.554 62.100 0.113 0.000 1.074 140 T CB -0.478 68.469 68.868 0.132 0.000 0.944 140 T HN 0.930 nan 8.240 nan 0.000 0.516 141 H N 1.434 120.514 119.070 0.017 0.000 2.343 141 H HA 0.203 4.759 4.556 0.000 0.000 0.307 141 H C 0.827 176.138 175.328 -0.029 0.000 1.045 141 H CA 1.100 57.130 56.048 -0.030 0.000 1.281 141 H CB -0.027 29.738 29.762 0.005 0.000 1.425 141 H HN 0.291 nan 8.280 nan 0.000 0.540 142 L N 0.132 121.296 121.223 -0.098 0.000 3.366 142 L HA 0.245 4.585 4.340 0.000 0.000 0.304 142 L C 0.825 177.686 176.870 -0.016 0.000 1.292 142 L CA 0.392 55.139 54.840 -0.156 0.000 1.012 142 L CB 1.484 43.374 42.059 -0.282 0.000 1.414 142 L HN 0.788 nan 8.230 nan 0.000 0.603 143 G N -0.203 108.606 108.800 0.016 0.000 2.143 143 G HA2 -0.263 3.697 3.960 0.000 0.000 0.248 143 G HA3 -0.263 3.697 3.960 0.000 0.000 0.248 143 G C 0.334 175.239 174.900 0.007 0.000 0.991 143 G CA 0.140 45.244 45.100 0.006 0.000 0.689 143 G HN 0.401 nan 8.290 nan 0.000 0.522 144 c N -0.603 118.013 118.600 0.027 0.000 2.480 144 c HA 0.587 5.157 4.570 0.000 0.000 0.358 144 c C 1.307 175.401 174.090 0.007 0.000 1.309 144 c CA -0.595 55.738 56.329 0.006 0.000 2.465 144 c CB 1.413 43.914 42.510 -0.014 0.000 2.379 144 c HN 0.376 nan 8.230 nan 0.000 0.642 145 V N 3.826 123.749 119.914 0.015 0.000 2.368 145 V HA 0.207 4.327 4.120 0.000 0.000 0.266 145 V C -1.986 174.178 176.094 0.117 0.000 1.045 145 V CA -0.942 61.385 62.300 0.046 0.000 0.899 145 V CB 0.671 32.532 31.823 0.063 0.000 1.006 145 V HN 0.788 nan 8.190 nan 0.000 0.470 146 P HA 0.088 nan 4.420 nan 0.000 0.264 146 P C -0.149 177.352 177.300 0.334 0.000 1.183 146 P CA 0.235 63.464 63.100 0.216 0.000 0.763 146 P CB 0.394 32.188 31.700 0.157 0.000 0.807 147 I N 2.055 122.795 120.570 0.284 0.000 2.441 147 I HA 0.237 4.407 4.170 0.000 0.000 0.287 147 I C 0.906 177.161 176.117 0.230 0.000 1.049 147 I CA -0.598 60.849 61.300 0.245 0.000 1.381 147 I CB 0.887 39.014 38.000 0.211 0.000 1.409 147 I HN 0.356 nan 8.210 nan 0.000 0.523 148 A N 5.928 128.789 122.820 0.070 0.000 2.388 148 A HA 0.270 4.590 4.320 0.000 0.000 0.257 148 A C 0.338 177.801 177.584 -0.201 0.000 1.095 148 A CA -0.323 51.564 52.037 -0.250 0.000 0.791 148 A CB 0.024 18.836 19.000 -0.314 0.000 1.029 148 A HN 0.890 nan 8.150 nan 0.000 0.489 149 N N 0.170 118.681 118.700 -0.314 0.000 2.568 149 N HA -0.148 4.592 4.740 0.000 0.000 0.277 149 N C -0.244 175.229 175.510 -0.062 0.000 1.200 149 N CA 1.357 54.304 53.050 -0.172 0.000 0.702 149 N CB -1.522 36.883 38.487 -0.136 0.000 0.889 149 N HN 1.601 nan 8.380 nan 0.000 0.546 150 S N -1.908 113.787 115.700 -0.010 0.000 2.663 150 S HA 0.815 5.286 4.470 0.000 0.000 0.264 150 S C 0.087 174.758 174.600 0.118 0.000 1.112 150 S CA 0.314 58.539 58.200 0.042 0.000 0.823 150 S CB 1.525 64.778 63.200 0.089 0.000 1.111 150 S HN 1.817 nan 8.310 nan 0.000 0.476 151 G N 0.547 109.384 108.800 0.062 0.000 2.781 151 G HA2 0.018 3.978 3.960 0.000 0.000 0.683 151 G HA3 0.018 3.978 3.960 0.000 0.000 0.683 151 G C -0.696 174.250 174.900 0.076 0.000 1.390 151 G CA -0.019 45.225 45.100 0.239 0.000 0.850 151 G HN 0.965 nan 8.290 nan 0.000 0.557 152 D N -0.087 120.292 120.400 -0.035 0.000 2.370 152 D HA 0.267 4.907 4.640 0.000 0.000 0.230 152 D C 0.474 176.741 176.300 -0.056 0.000 1.143 152 D CA 0.494 54.444 54.000 -0.084 0.000 0.834 152 D CB 0.010 40.674 40.800 -0.227 0.000 0.944 152 D HN 0.252 nan 8.370 nan 0.000 0.504 153 F N -0.096 119.815 119.950 -0.065 0.000 2.811 153 F HA 0.261 4.788 4.527 0.000 0.000 0.342 153 F C 1.427 177.229 175.800 0.002 0.000 1.203 153 F CA -0.974 57.017 58.000 -0.015 0.000 1.173 153 F CB 0.552 39.573 39.000 0.035 0.000 1.094 153 F HN -0.052 nan 8.300 nan 0.000 0.510 154 G N 1.080 109.937 108.800 0.095 0.000 2.450 154 G HA2 -0.132 3.828 3.960 0.000 0.000 0.302 154 G HA3 -0.132 3.828 3.960 0.000 0.000 0.302 154 G C 0.917 175.822 174.900 0.008 0.000 0.957 154 G CA 0.750 45.862 45.100 0.020 0.000 1.005 154 G HN 0.767 nan 8.290 nan 0.000 0.514 155 G N -1.196 107.638 108.800 0.056 0.000 2.506 155 G HA2 0.575 4.535 3.960 0.000 0.000 0.188 155 G HA3 0.575 4.535 3.960 0.000 0.000 0.188 155 G C -0.308 174.417 174.900 -0.292 0.000 1.780 155 G CA -0.160 44.923 45.100 -0.029 0.000 0.727 155 G HN 0.383 nan 8.290 nan 0.000 0.784 156 Y N -1.627 118.817 120.300 0.240 0.000 2.609 156 Y HA 0.681 5.231 4.550 0.000 0.000 0.342 156 Y C -1.599 174.545 175.900 0.406 0.000 1.058 156 Y CA -1.043 57.211 58.100 0.258 0.000 1.055 156 Y CB 2.429 41.014 38.460 0.209 0.000 1.292 156 Y HN 0.378 nan 8.280 nan 0.000 0.476 157 Y N 1.097 121.611 120.300 0.356 0.000 2.361 157 Y HA 0.484 5.034 4.550 0.000 0.000 0.328 157 Y C -1.272 174.728 175.900 0.168 0.000 1.044 157 Y CA -1.692 56.532 58.100 0.207 0.000 1.085 157 Y CB 1.248 39.796 38.460 0.147 0.000 1.194 157 Y HN 0.841 nan 8.280 nan 0.000 0.438 158 C N 10.315 129.371 119.300 -0.406 0.000 2.349 158 C HA 0.366 4.826 4.460 0.000 0.000 0.348 158 C C -1.021 173.484 174.990 -0.808 0.000 1.223 158 C CA -1.770 57.029 59.018 -0.365 0.000 1.746 158 C CB -0.059 27.614 27.740 -0.113 0.000 2.360 158 C HN 0.788 nan 8.230 nan 0.000 0.533 159 P HA -0.026 nan 4.420 nan 0.000 0.230 159 P C 1.427 178.542 177.300 -0.310 0.000 1.158 159 P CA 1.093 63.946 63.100 -0.411 0.000 0.769 159 P CB -0.047 31.588 31.700 -0.109 0.000 0.807 160 c N -0.587 117.807 118.600 -0.343 0.000 2.473 160 c HA -0.067 4.503 4.570 0.000 0.000 0.279 160 c C 2.023 175.694 174.090 -0.699 0.000 1.250 160 c CA 1.174 57.192 56.329 -0.518 0.000 1.713 160 c CB -2.015 40.169 42.510 -0.543 0.000 2.066 160 c HN 0.397 nan 8.230 nan 0.000 0.474 161 H N -1.340 117.679 119.070 -0.084 0.000 2.767 161 H HA 0.378 4.934 4.556 0.000 0.000 0.260 161 H C 1.067 176.301 175.328 -0.157 0.000 1.172 161 H CA 0.536 56.535 56.048 -0.081 0.000 1.048 161 H CB -0.095 29.649 29.762 -0.030 0.000 1.697 161 H HN 0.468 nan 8.280 nan 0.000 0.606 162 G N 1.248 109.934 108.800 -0.189 0.000 2.368 162 G HA2 -0.274 3.686 3.960 0.000 0.000 0.290 162 G HA3 -0.274 3.686 3.960 0.000 0.000 0.290 162 G C -0.291 174.439 174.900 -0.283 0.000 1.098 162 G CA 0.268 45.259 45.100 -0.182 0.000 1.073 162 G HN 0.327 nan 8.290 nan 0.000 0.511 163 S N 0.738 116.205 115.700 -0.388 0.000 2.489 163 S HA 0.631 5.101 4.470 0.000 0.000 0.291 163 S C -0.085 174.263 174.600 -0.420 0.000 1.151 163 S CA -0.703 57.263 58.200 -0.391 0.000 1.082 163 S CB 0.931 63.933 63.200 -0.331 0.000 1.019 163 S HN 0.427 nan 8.310 nan 0.000 0.492 164 H N 2.141 121.076 119.070 -0.225 0.000 2.511 164 H HA 0.367 4.923 4.556 0.000 0.000 0.328 164 H C -1.174 173.925 175.328 -0.382 0.000 1.044 164 H CA -0.136 55.830 56.048 -0.137 0.000 1.212 164 H CB 0.751 30.409 29.762 -0.173 0.000 1.428 164 H HN 0.548 nan 8.280 nan 0.000 0.483 165 Y N 1.234 121.634 120.300 0.166 0.000 2.509 165 Y HA 0.131 4.681 4.550 0.000 0.000 0.341 165 Y C 0.581 176.612 175.900 0.218 0.000 1.038 165 Y CA -0.976 57.211 58.100 0.145 0.000 1.089 165 Y CB 1.305 39.897 38.460 0.221 0.000 1.241 165 Y HN 0.614 nan 8.280 nan 0.000 0.468 166 D N 0.111 120.717 120.400 0.344 0.000 2.466 166 D HA 0.390 5.030 4.640 0.000 0.000 0.262 166 D C 0.781 177.263 176.300 0.304 0.000 1.177 166 D CA -0.498 53.691 54.000 0.315 0.000 1.035 166 D CB 0.655 41.617 40.800 0.270 0.000 1.105 166 D HN 0.557 nan 8.370 nan 0.000 0.551 167 A N -0.642 122.293 122.820 0.192 0.000 2.259 167 A HA -0.059 4.261 4.320 0.000 0.000 0.212 167 A C 1.845 179.546 177.584 0.196 0.000 1.178 167 A CA 1.386 53.508 52.037 0.141 0.000 0.734 167 A CB -0.896 18.137 19.000 0.056 0.000 0.774 167 A HN 0.417 nan 8.150 nan 0.000 0.481 168 S N -1.846 113.980 115.700 0.210 0.000 2.523 168 S HA 0.375 4.846 4.470 0.000 0.000 0.217 168 S C 1.250 175.973 174.600 0.204 0.000 0.996 168 S CA 1.186 59.495 58.200 0.183 0.000 0.921 168 S CB -0.192 63.086 63.200 0.131 0.000 0.829 168 S HN 1.780 nan 8.310 nan 0.000 0.495 169 G N 1.762 110.724 108.800 0.270 0.000 2.137 169 G HA2 -0.217 3.743 3.960 0.000 0.000 0.237 169 G HA3 -0.217 3.743 3.960 0.000 0.000 0.237 169 G C -0.091 174.964 174.900 0.259 0.000 1.002 169 G CA -0.066 45.147 45.100 0.188 0.000 0.702 169 G HN 0.548 nan 8.290 nan 0.000 0.515 170 R N -0.660 120.018 120.500 0.297 0.000 2.457 170 R HA 0.592 4.932 4.340 0.000 0.000 0.284 170 R C 0.201 176.666 176.300 0.275 0.000 1.024 170 R CA -0.970 55.286 56.100 0.261 0.000 1.025 170 R CB 1.277 31.667 30.300 0.151 0.000 1.063 170 R HN 0.237 nan 8.270 nan 0.000 0.493 171 I N 2.669 123.339 120.570 0.167 0.000 2.452 171 I HA 0.039 4.209 4.170 0.000 0.000 0.287 171 I C 0.563 176.563 176.117 -0.195 0.000 1.079 171 I CA 0.310 61.512 61.300 -0.163 0.000 1.387 171 I CB 0.479 38.410 38.000 -0.115 0.000 1.404 171 I HN 0.553 nan 8.210 nan 0.000 0.522 172 R N 5.798 126.066 120.500 -0.387 0.000 2.342 172 R HA 0.314 4.654 4.340 0.000 0.000 0.204 172 R C 0.065 176.106 176.300 -0.433 0.000 0.882 172 R CA 0.074 55.883 56.100 -0.485 0.000 1.041 172 R CB 0.074 29.723 30.300 -1.086 0.000 1.188 172 R HN 0.574 nan 8.270 nan 0.000 0.598 173 K N -0.387 119.787 120.400 -0.377 0.000 2.562 173 K HA 0.431 4.751 4.320 0.000 0.000 0.267 173 K C -0.942 175.592 176.600 -0.109 0.000 0.938 173 K CA 0.183 56.389 56.287 -0.136 0.000 0.840 173 K CB 2.032 34.540 32.500 0.013 0.000 1.390 173 K HN 0.195 nan 8.250 nan 0.000 0.428 174 G N 2.605 111.359 108.800 -0.078 0.000 2.373 174 G HA2 -0.083 3.877 3.960 0.000 0.000 0.634 174 G HA3 -0.083 3.877 3.960 0.000 0.000 0.634 174 G C -2.457 172.330 174.900 -0.189 0.000 1.267 174 G CA -0.353 44.666 45.100 -0.136 0.000 1.008 174 G HN 0.429 nan 8.290 nan 0.000 0.497 175 P HA 0.363 nan 4.420 nan 0.000 0.251 175 P C 0.990 178.080 177.300 -0.349 0.000 1.223 175 P CA 1.154 64.037 63.100 -0.361 0.000 0.796 175 P CB 0.128 31.479 31.700 -0.582 0.000 1.068 176 A N 2.991 125.628 122.820 -0.305 0.000 2.540 176 A HA 0.163 4.483 4.320 0.000 0.000 0.239 176 A C -0.848 176.671 177.584 -0.109 0.000 1.061 176 A CA -0.620 51.339 52.037 -0.129 0.000 0.758 176 A CB -0.242 18.695 19.000 -0.106 0.000 0.991 176 A HN 0.123 nan 8.150 nan 0.000 0.502 177 P HA 0.019 nan 4.420 nan 0.000 0.216 177 P C -0.247 176.983 177.300 -0.117 0.000 1.154 177 P CA 1.190 64.128 63.100 -0.270 0.000 0.857 177 P CB 0.141 31.482 31.700 -0.598 0.000 0.787 178 Y N -0.712 119.638 120.300 0.082 0.000 2.659 178 Y HA 0.390 4.940 4.550 0.000 0.000 0.333 178 Y C 1.004 177.001 175.900 0.162 0.000 1.064 178 Y CA -2.215 55.941 58.100 0.093 0.000 1.141 178 Y CB -0.238 38.267 38.460 0.075 0.000 1.316 178 Y HN -0.204 nan 8.280 nan 0.000 0.509 179 N N 0.891 119.793 118.700 0.336 0.000 2.525 179 N HA 0.207 4.947 4.740 0.000 0.000 0.271 179 N C -0.387 175.248 175.510 0.208 0.000 1.194 179 N CA -0.381 52.845 53.050 0.294 0.000 0.964 179 N CB 0.679 39.285 38.487 0.199 0.000 1.126 179 N HN 0.519 nan 8.380 nan 0.000 0.452 180 L N 0.718 121.995 121.223 0.090 0.000 2.573 180 L HA -0.095 4.245 4.340 0.000 0.000 0.290 180 L C 1.364 178.241 176.870 0.011 0.000 1.247 180 L CA 0.569 55.362 54.840 -0.078 0.000 0.876 180 L CB 0.093 41.981 42.059 -0.286 0.000 1.123 180 L HN 0.485 nan 8.230 nan 0.000 0.505 181 E N 2.031 122.236 120.200 0.009 0.000 2.384 181 E HA 0.155 4.505 4.350 0.000 0.000 0.266 181 E C -1.136 175.491 176.600 0.045 0.000 1.012 181 E CA -0.549 55.876 56.400 0.042 0.000 0.901 181 E CB 1.047 30.773 29.700 0.045 0.000 0.967 181 E HN 0.297 nan 8.360 nan 0.000 0.435 182 V N 8.139 128.099 119.914 0.076 0.000 2.318 182 V HA 0.233 4.353 4.120 0.000 0.000 0.271 182 V C -1.504 174.671 176.094 0.136 0.000 1.030 182 V CA -1.360 61.007 62.300 0.111 0.000 0.844 182 V CB 0.676 32.585 31.823 0.144 0.000 1.015 182 V HN 0.788 nan 8.190 nan 0.000 0.460 183 P HA 0.082 nan 4.420 nan 0.000 0.281 183 P C -0.189 177.236 177.300 0.210 0.000 1.274 183 P CA -0.084 63.120 63.100 0.174 0.000 0.794 183 P CB 0.409 32.175 31.700 0.110 0.000 1.201 184 T N 0.320 114.978 114.554 0.174 0.000 2.929 184 T HA 0.451 4.801 4.350 0.000 0.000 0.331 184 T C -0.167 174.578 174.700 0.074 0.000 1.120 184 T CA -0.235 61.912 62.100 0.077 0.000 0.973 184 T CB -0.638 68.263 68.868 0.056 0.000 1.036 184 T HN 0.367 nan 8.240 nan 0.000 0.502 185 Y N 0.679 120.892 120.300 -0.145 0.000 2.753 185 Y HA 0.836 5.386 4.550 0.000 0.000 0.324 185 Y C -0.315 175.427 175.900 -0.263 0.000 1.147 185 Y CA -1.527 56.430 58.100 -0.238 0.000 1.173 185 Y CB 1.510 39.761 38.460 -0.349 0.000 1.361 185 Y HN 0.438 nan 8.280 nan 0.000 0.545 186 Q N 0.164 119.845 119.800 -0.199 0.000 2.479 186 Q HA 0.360 4.700 4.340 0.000 0.000 0.276 186 Q C -2.473 173.350 176.000 -0.295 0.000 0.989 186 Q CA -0.674 54.961 55.803 -0.280 0.000 0.864 186 Q CB 1.874 30.522 28.738 -0.150 0.000 1.444 186 Q HN 0.692 nan 8.270 nan 0.000 0.388 187 F N 2.907 122.848 119.950 -0.014 0.000 2.334 187 F HA 0.259 4.786 4.527 0.000 0.000 0.365 187 F C 0.782 176.549 175.800 -0.055 0.000 1.124 187 F CA -0.488 57.482 58.000 -0.049 0.000 1.166 187 F CB 1.348 40.321 39.000 -0.045 0.000 1.355 187 F HN 0.374 nan 8.300 nan 0.000 0.532 188 V N 1.076 121.043 119.914 0.088 0.000 2.933 188 V HA 0.850 4.970 4.120 0.000 0.000 0.374 188 V C 0.370 176.477 176.094 0.023 0.000 1.321 188 V CA 0.122 62.445 62.300 0.039 0.000 1.290 188 V CB -0.235 31.589 31.823 0.002 0.000 1.346 188 V HN 0.650 nan 8.190 nan 0.000 0.560 189 G N -0.646 108.173 108.800 0.032 0.000 2.606 189 G HA2 0.410 4.370 3.960 0.000 0.000 0.300 189 G HA3 0.410 4.370 3.960 0.000 0.000 0.300 189 G C -0.619 174.268 174.900 -0.022 0.000 1.360 189 G CA 0.160 45.258 45.100 -0.004 0.000 0.783 189 G HN 0.047 nan 8.290 nan 0.000 0.484 190 D N 0.017 120.396 120.400 -0.035 0.000 2.149 190 D HA 0.031 4.672 4.640 0.000 0.000 0.206 190 D C 0.187 176.439 176.300 -0.079 0.000 0.967 190 D CA 1.461 55.434 54.000 -0.046 0.000 0.848 190 D CB 0.351 41.134 40.800 -0.027 0.000 0.998 190 D HN 0.552 nan 8.370 nan 0.000 0.474 191 D N 0.229 120.580 120.400 -0.081 0.000 2.968 191 D HA 0.238 4.878 4.640 0.000 0.000 0.301 191 D C -0.619 175.605 176.300 -0.126 0.000 1.226 191 D CA -0.434 53.489 54.000 -0.127 0.000 0.746 191 D CB 0.151 40.910 40.800 -0.070 0.000 1.278 191 D HN -0.026 nan 8.370 nan 0.000 0.544 192 L N 0.548 121.698 121.223 -0.120 0.000 2.666 192 L HA 0.351 4.691 4.340 0.000 0.000 0.258 192 L C -1.924 174.893 176.870 -0.089 0.000 0.991 192 L CA -0.748 54.028 54.840 -0.107 0.000 0.916 192 L CB 1.454 43.474 42.059 -0.067 0.000 1.199 192 L HN 0.065 nan 8.230 nan 0.000 0.439 193 V N 5.226 125.051 119.914 -0.149 0.000 2.716 193 V HA 0.772 4.892 4.120 0.000 0.000 0.304 193 V C -0.806 175.153 176.094 -0.225 0.000 1.053 193 V CA -0.233 61.970 62.300 -0.162 0.000 0.984 193 V CB 2.091 33.760 31.823 -0.257 0.000 1.021 193 V HN 0.462 nan 8.190 nan 0.000 0.467 194 V N 6.565 126.350 119.914 -0.216 0.000 2.409 194 V HA 0.424 4.544 4.120 0.000 0.000 0.290 194 V C -0.232 175.745 176.094 -0.196 0.000 1.017 194 V CA -0.488 61.697 62.300 -0.192 0.000 0.841 194 V CB 1.654 33.409 31.823 -0.113 0.000 1.003 194 V HN 0.706 nan 8.190 nan 0.000 0.426 195 V N 4.042 123.784 119.914 -0.287 0.000 2.617 195 V HA 0.999 5.119 4.120 0.000 0.000 0.298 195 V C 0.782 176.778 176.094 -0.163 0.000 1.048 195 V CA 0.599 62.708 62.300 -0.318 0.000 0.964 195 V CB 1.094 32.494 31.823 -0.704 0.000 1.004 195 V HN 1.289 nan 8.190 nan 0.000 0.466 196 G N 0.000 108.814 108.800 0.023 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 45.278 45.100 0.296 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925