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 3h1i_1_E 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 0.000 176.145 176.094 0.085 0.000 1.182 1 V CA 0.000 62.343 62.300 0.073 0.000 1.235 1 V CB 0.000 31.869 31.823 0.076 0.000 1.184 2 H N 0.397 119.468 119.070 0.002 0.000 2.539 2 H HA 0.296 4.852 4.556 -0.000 0.000 0.267 2 H C 0.817 176.146 175.328 0.003 0.000 0.982 2 H CA 0.998 57.047 56.048 0.003 0.000 1.146 2 H CB -0.234 29.530 29.762 0.004 0.000 1.382 2 H HN 0.684 nan 8.280 nan 0.000 0.577 3 N N 1.053 119.477 118.700 -0.460 0.000 2.395 3 N HA -0.071 4.669 4.740 -0.000 0.000 0.175 3 N C 0.097 175.494 175.510 -0.188 0.000 1.029 3 N CA 0.475 53.273 53.050 -0.421 0.000 0.897 3 N CB 0.205 38.522 38.487 -0.284 0.000 0.991 3 N HN 0.344 nan 8.380 nan 0.000 0.441 4 D N 0.855 121.189 120.400 -0.111 0.000 2.323 4 D HA 0.082 4.721 4.640 -0.000 0.000 0.239 4 D C -0.113 176.161 176.300 -0.044 0.000 1.129 4 D CA 0.199 54.162 54.000 -0.061 0.000 0.865 4 D CB 0.367 41.146 40.800 -0.035 0.000 0.913 4 D HN -0.056 nan 8.370 nan 0.000 0.517 5 V N 0.726 120.609 119.914 -0.052 0.000 2.459 5 V HA 0.519 4.639 4.120 -0.000 0.000 0.295 5 V C 0.276 176.355 176.094 -0.025 0.000 1.029 5 V CA -0.613 61.673 62.300 -0.024 0.000 0.874 5 V CB 1.947 33.773 31.823 0.005 0.000 0.985 5 V HN 0.093 nan 8.190 nan 0.000 0.438 6 T N 0.924 115.467 114.554 -0.019 0.000 2.909 6 T HA 0.626 4.976 4.350 -0.000 0.000 0.299 6 T C -0.667 174.023 174.700 -0.016 0.000 1.073 6 T CA -0.766 61.324 62.100 -0.017 0.000 0.999 6 T CB 1.714 70.567 68.868 -0.026 0.000 1.098 6 T HN 0.231 nan 8.240 nan 0.000 0.477 7 V N 3.810 123.724 119.914 -0.001 0.000 2.439 7 V HA 0.233 4.353 4.120 -0.000 0.000 0.271 7 V C -1.532 174.521 176.094 -0.067 0.000 1.040 7 V CA -0.972 61.331 62.300 0.005 0.000 1.002 7 V CB -0.230 31.638 31.823 0.074 0.000 1.000 7 V HN 0.807 nan 8.190 nan 0.000 0.477 8 P HA 0.041 nan 4.420 nan 0.000 0.273 8 P C -0.449 176.667 177.300 -0.307 0.000 1.258 8 P CA -0.384 62.563 63.100 -0.255 0.000 0.802 8 P CB 0.321 31.820 31.700 -0.334 0.000 1.040 9 D N -0.322 119.938 120.400 -0.232 0.000 2.338 9 D HA 0.099 4.739 4.640 -0.000 0.000 0.255 9 D C -0.418 175.804 176.300 -0.130 0.000 1.237 9 D CA 0.229 54.154 54.000 -0.126 0.000 0.883 9 D CB -0.488 40.278 40.800 -0.057 0.000 1.087 9 D HN 0.203 nan 8.370 nan 0.000 0.485 10 F N 1.913 121.923 119.950 0.100 0.000 2.668 10 F HA 0.085 4.612 4.527 -0.000 0.000 0.297 10 F C 2.121 178.016 175.800 0.158 0.000 1.124 10 F CA -0.379 57.730 58.000 0.181 0.000 1.353 10 F CB 0.478 39.554 39.000 0.126 0.000 0.992 10 F HN 0.303 nan 8.300 nan 0.000 0.524 11 S N 0.585 116.412 115.700 0.211 0.000 2.368 11 S HA -0.255 4.215 4.470 -0.000 0.000 0.225 11 S C 2.505 177.146 174.600 0.068 0.000 1.030 11 S CA 1.238 59.508 58.200 0.117 0.000 0.999 11 S CB -0.380 62.849 63.200 0.049 0.000 0.844 11 S HN 0.495 nan 8.310 nan 0.000 0.459 12 A N 0.213 123.026 122.820 -0.012 0.000 2.009 12 A HA -0.201 4.119 4.320 -0.000 0.000 0.222 12 A C 1.669 179.017 177.584 -0.393 0.000 1.175 12 A CA 1.987 53.859 52.037 -0.276 0.000 0.651 12 A CB -0.741 17.956 19.000 -0.504 0.000 0.815 12 A HN 0.711 nan 8.150 nan 0.000 0.459 13 Y N -1.958 118.410 120.300 0.113 0.000 2.444 13 Y HA 0.281 4.831 4.550 -0.000 0.000 0.252 13 Y C 1.087 177.011 175.900 0.040 0.000 1.091 13 Y CA -0.629 57.516 58.100 0.075 0.000 1.276 13 Y CB 0.150 38.660 38.460 0.082 0.000 1.170 13 Y HN 0.049 nan 8.280 nan 0.000 0.517 14 R N 2.066 122.685 120.500 0.197 0.000 2.638 14 R HA 0.067 4.407 4.340 -0.000 0.000 0.268 14 R C 0.188 176.527 176.300 0.065 0.000 1.006 14 R CA 0.030 56.196 56.100 0.110 0.000 1.088 14 R CB 0.368 30.730 30.300 0.104 0.000 0.950 14 R HN 0.171 nan 8.270 nan 0.000 0.419 15 R N 1.744 122.269 120.500 0.042 0.000 2.641 15 R HA -0.083 4.257 4.340 -0.000 0.000 0.269 15 R C 1.261 177.569 176.300 0.014 0.000 1.074 15 R CA -0.146 55.969 56.100 0.026 0.000 1.133 15 R CB 0.423 30.733 30.300 0.016 0.000 1.029 15 R HN 0.734 nan 8.270 nan 0.000 0.488 16 E N 1.374 121.575 120.200 0.001 0.000 2.086 16 E HA -0.271 4.079 4.350 -0.000 0.000 0.200 16 E C 0.477 177.073 176.600 -0.007 0.000 1.012 16 E CA 1.698 58.094 56.400 -0.007 0.000 0.812 16 E CB 0.126 29.814 29.700 -0.020 0.000 0.743 16 E HN 0.476 nan 8.360 nan 0.000 0.453 17 D N -0.346 120.046 120.400 -0.013 0.000 2.392 17 D HA -0.081 4.559 4.640 -0.000 0.000 0.228 17 D C 0.739 177.036 176.300 -0.005 0.000 1.003 17 D CA 0.723 54.715 54.000 -0.013 0.000 0.917 17 D CB 0.573 41.360 40.800 -0.021 0.000 0.890 17 D HN 0.192 nan 8.370 nan 0.000 0.532 18 V N -2.010 117.906 119.914 0.003 0.000 2.771 18 V HA 0.353 4.473 4.120 -0.000 0.000 0.355 18 V C 0.816 176.923 176.094 0.022 0.000 1.289 18 V CA -0.380 61.926 62.300 0.010 0.000 1.231 18 V CB 0.542 32.370 31.823 0.009 0.000 1.396 18 V HN -0.183 nan 8.190 nan 0.000 0.628 19 M N 0.729 120.340 119.600 0.019 0.000 2.516 19 M HA 0.464 4.944 4.480 -0.000 0.000 0.259 19 M C 0.562 176.876 176.300 0.022 0.000 1.146 19 M CA 0.817 56.133 55.300 0.026 0.000 1.122 19 M CB 0.399 33.011 32.600 0.020 0.000 1.341 19 M HN 0.512 nan 8.290 nan 0.000 0.478 20 D N 0.466 120.875 120.400 0.014 0.000 2.316 20 D HA 0.352 4.992 4.640 -0.000 0.000 0.245 20 D C 0.566 176.875 176.300 0.014 0.000 1.171 20 D CA 0.097 54.104 54.000 0.012 0.000 0.856 20 D CB 1.400 42.203 40.800 0.006 0.000 1.090 20 D HN 0.293 nan 8.370 nan 0.000 0.476 21 A N 3.077 125.906 122.820 0.016 0.000 2.263 21 A HA 0.005 4.325 4.320 -0.000 0.000 0.205 21 A C 1.299 178.891 177.584 0.012 0.000 1.226 21 A CA 1.157 53.205 52.037 0.017 0.000 0.810 21 A CB -0.566 18.445 19.000 0.018 0.000 0.784 21 A HN 0.573 nan 8.150 nan 0.000 0.486 22 T N -4.362 110.197 114.554 0.009 0.000 3.275 22 T HA 0.316 4.666 4.350 -0.000 0.000 0.298 22 T C -0.027 174.676 174.700 0.004 0.000 0.988 22 T CA 0.257 62.360 62.100 0.006 0.000 0.936 22 T CB -0.093 68.778 68.868 0.004 0.000 1.159 22 T HN 0.117 nan 8.240 nan 0.000 0.519 23 T N 1.275 115.832 114.554 0.005 0.000 2.879 23 T HA 0.525 4.874 4.350 -0.000 0.000 0.290 23 T C -0.277 174.425 174.700 0.003 0.000 0.993 23 T CA -0.676 61.425 62.100 0.002 0.000 0.975 23 T CB 1.693 70.561 68.868 0.000 0.000 0.981 23 T HN 0.152 nan 8.240 nan 0.000 0.439 24 S N 2.470 118.171 115.700 0.001 0.000 2.714 24 S HA 0.012 4.481 4.470 -0.000 0.000 0.318 24 S C 1.773 176.372 174.600 -0.001 0.000 1.219 24 S CA 0.042 58.242 58.200 0.001 0.000 1.175 24 S CB -0.267 62.933 63.200 -0.000 0.000 0.961 24 S HN 0.841 nan 8.310 nan 0.000 0.518 25 S N 4.994 120.694 115.700 -0.000 0.000 2.383 25 S HA -0.198 4.272 4.470 -0.000 0.000 0.229 25 S C 1.789 176.385 174.600 -0.007 0.000 1.030 25 S CA 0.910 59.108 58.200 -0.004 0.000 1.002 25 S CB -0.499 62.700 63.200 -0.002 0.000 0.829 25 S HN 0.820 nan 8.310 nan 0.000 0.467 26 Q N 1.366 121.163 119.800 -0.006 0.000 2.224 26 Q HA -0.193 4.147 4.340 -0.000 0.000 0.213 26 Q C 2.603 178.598 176.000 -0.008 0.000 0.998 26 Q CA 2.435 58.234 55.803 -0.007 0.000 0.895 26 Q CB -1.530 27.206 28.738 -0.003 0.000 0.926 26 Q HN 0.983 nan 8.270 nan 0.000 0.417 27 T N -1.737 112.812 114.554 -0.008 0.000 2.809 27 T HA -0.049 4.301 4.350 -0.000 0.000 0.260 27 T C 1.743 176.436 174.700 -0.012 0.000 1.039 27 T CA 1.186 63.281 62.100 -0.008 0.000 1.141 27 T CB -0.383 68.480 68.868 -0.007 0.000 0.869 27 T HN 0.302 nan 8.240 nan 0.000 0.437 28 S N 1.684 117.375 115.700 -0.014 0.000 2.763 28 S HA 0.237 4.707 4.470 -0.000 0.000 0.237 28 S C 1.695 176.281 174.600 -0.022 0.000 0.966 28 S CA 0.101 58.290 58.200 -0.019 0.000 1.017 28 S CB -0.593 62.595 63.200 -0.019 0.000 0.780 28 S HN 0.692 nan 8.310 nan 0.000 0.476 29 S N 1.838 117.525 115.700 -0.023 0.000 2.384 29 S HA 0.029 4.499 4.470 -0.000 0.000 0.217 29 S C 1.655 176.231 174.600 -0.040 0.000 1.041 29 S CA 0.081 58.261 58.200 -0.033 0.000 0.948 29 S CB -0.627 62.555 63.200 -0.029 0.000 0.872 29 S HN 0.427 nan 8.310 nan 0.000 0.512 30 E N 2.039 122.221 120.200 -0.029 0.000 2.197 30 E HA -0.252 4.098 4.350 -0.000 0.000 0.205 30 E C 1.541 178.127 176.600 -0.023 0.000 1.029 30 E CA 1.786 58.173 56.400 -0.023 0.000 0.828 30 E CB -0.547 29.148 29.700 -0.008 0.000 0.737 30 E HN 0.689 nan 8.360 nan 0.000 0.464 31 D N 0.129 120.517 120.400 -0.020 0.000 2.110 31 D HA -0.055 4.585 4.640 -0.000 0.000 0.202 31 D C 2.106 178.406 176.300 -0.001 0.000 0.975 31 D CA 0.528 54.522 54.000 -0.011 0.000 0.839 31 D CB -0.146 40.638 40.800 -0.026 0.000 0.996 31 D HN 0.124 nan 8.370 nan 0.000 0.464 32 R N 1.031 121.520 120.500 -0.019 0.000 2.133 32 R HA -0.150 4.190 4.340 -0.000 0.000 0.247 32 R C 2.260 178.535 176.300 -0.042 0.000 1.151 32 R CA 1.265 57.362 56.100 -0.006 0.000 0.971 32 R CB 0.009 30.292 30.300 -0.027 0.000 0.866 32 R HN 0.179 nan 8.270 nan 0.000 0.447 33 K N -0.883 119.429 120.400 -0.146 0.000 2.098 33 K HA 0.032 4.352 4.320 -0.000 0.000 0.203 33 K C 2.219 178.647 176.600 -0.286 0.000 1.051 33 K CA 0.884 56.933 56.287 -0.396 0.000 0.957 33 K CB -0.118 32.074 32.500 -0.514 0.000 0.738 33 K HN 0.239 nan 8.250 nan 0.000 0.447 34 G N 1.759 110.516 108.800 -0.072 0.000 2.513 34 G HA2 -0.305 3.654 3.960 -0.000 0.000 0.219 34 G HA3 -0.305 3.654 3.960 -0.000 0.000 0.219 34 G C 1.279 176.270 174.900 0.151 0.000 1.160 34 G CA 0.830 45.966 45.100 0.061 0.000 0.767 34 G HN 0.171 nan 8.290 nan 0.000 0.571 35 F N 2.119 122.052 119.950 -0.028 0.000 2.000 35 F HA -0.085 4.442 4.527 -0.000 0.000 0.295 35 F C 3.013 178.826 175.800 0.023 0.000 1.159 35 F CA 1.764 59.762 58.000 -0.003 0.000 1.171 35 F CB -0.889 38.100 39.000 -0.017 0.000 0.971 35 F HN 0.179 nan 8.300 nan 0.000 0.479 36 S N -0.312 115.359 115.700 -0.048 0.000 2.393 36 S HA -0.317 4.152 4.470 -0.000 0.000 0.234 36 S C 2.087 176.715 174.600 0.047 0.000 1.064 36 S CA 1.989 60.112 58.200 -0.129 0.000 1.088 36 S CB -1.172 61.996 63.200 -0.052 0.000 0.939 36 S HN 0.563 nan 8.310 nan 0.000 0.448 37 Y N 0.272 120.534 120.300 -0.062 0.000 2.293 37 Y HA -0.126 4.424 4.550 -0.000 0.000 0.291 37 Y C 2.449 178.310 175.900 -0.065 0.000 1.137 37 Y CA 0.330 58.400 58.100 -0.050 0.000 1.202 37 Y CB -0.195 38.257 38.460 -0.014 0.000 0.990 37 Y HN 0.220 nan 8.280 nan 0.000 0.537 38 L N -0.204 121.080 121.223 0.102 0.000 1.989 38 L HA -0.198 4.142 4.340 -0.000 0.000 0.211 38 L C 2.186 179.025 176.870 -0.052 0.000 1.071 38 L CA 1.427 56.286 54.840 0.032 0.000 0.749 38 L CB -0.959 41.142 42.059 0.070 0.000 0.890 38 L HN -0.053 nan 8.230 nan 0.000 0.431 39 V N -0.534 119.276 119.914 -0.173 0.000 2.231 39 V HA -0.387 3.733 4.120 -0.000 0.000 0.248 39 V C 2.485 178.522 176.094 -0.095 0.000 1.054 39 V CA 2.489 64.675 62.300 -0.189 0.000 1.015 39 V CB -1.376 30.265 31.823 -0.304 0.000 0.638 39 V HN 0.577 nan 8.190 nan 0.000 0.444 40 T N 0.317 114.829 114.554 -0.069 0.000 2.635 40 T HA -0.272 4.078 4.350 -0.000 0.000 0.267 40 T C 2.055 176.724 174.700 -0.052 0.000 1.040 40 T CA 2.049 64.118 62.100 -0.052 0.000 1.156 40 T CB -0.644 68.196 68.868 -0.046 0.000 0.863 40 T HN 0.612 nan 8.240 nan 0.000 0.430 41 A N 1.214 124.007 122.820 -0.045 0.000 1.884 41 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 41 A C 2.576 180.143 177.584 -0.029 0.000 1.197 41 A CA 2.568 54.582 52.037 -0.038 0.000 0.637 41 A CB -1.494 17.496 19.000 -0.017 0.000 0.827 41 A HN 0.515 nan 8.150 nan 0.000 0.450 42 T N 0.287 114.825 114.554 -0.027 0.000 2.622 42 T HA -0.094 4.256 4.350 -0.000 0.000 0.266 42 T C 2.245 176.932 174.700 -0.023 0.000 1.047 42 T CA 2.106 64.192 62.100 -0.023 0.000 1.159 42 T CB -0.715 68.136 68.868 -0.028 0.000 0.863 42 T HN 0.710 nan 8.240 nan 0.000 0.422 43 A N 0.605 123.407 122.820 -0.030 0.000 1.971 43 A HA -0.239 4.081 4.320 -0.000 0.000 0.222 43 A C 2.737 180.311 177.584 -0.016 0.000 1.182 43 A CA 2.034 54.057 52.037 -0.024 0.000 0.649 43 A CB -1.538 17.442 19.000 -0.033 0.000 0.818 43 A HN 0.666 nan 8.150 nan 0.000 0.458 44 C N -1.594 117.693 119.300 -0.022 0.000 2.436 44 C HA -0.069 4.391 4.460 -0.000 0.000 0.277 44 C C 2.731 177.720 174.990 -0.001 0.000 1.241 44 C CA 1.027 60.035 59.018 -0.017 0.000 1.721 44 C CB -1.374 26.349 27.740 -0.028 0.000 2.043 44 C HN 0.498 nan 8.230 nan 0.000 0.472 45 V N 1.675 121.589 119.914 0.001 0.000 2.252 45 V HA -0.302 3.818 4.120 -0.000 0.000 0.249 45 V C 2.691 178.812 176.094 0.045 0.000 1.056 45 V CA 2.432 64.742 62.300 0.016 0.000 1.022 45 V CB -1.535 30.289 31.823 0.001 0.000 0.641 45 V HN 0.635 nan 8.190 nan 0.000 0.445 46 A N -0.131 122.707 122.820 0.030 0.000 1.863 46 A HA -0.351 3.969 4.320 -0.000 0.000 0.218 46 A C 2.368 180.004 177.584 0.087 0.000 1.233 46 A CA 3.324 55.395 52.037 0.057 0.000 0.655 46 A CB -1.537 17.478 19.000 0.025 0.000 0.839 46 A HN 0.512 nan 8.150 nan 0.000 0.454 47 T N 0.309 114.886 114.554 0.038 0.000 2.565 47 T HA -0.237 4.113 4.350 -0.000 0.000 0.265 47 T C 2.138 176.848 174.700 0.018 0.000 1.082 47 T CA 2.894 65.004 62.100 0.017 0.000 1.173 47 T CB -1.004 67.863 68.868 -0.003 0.000 0.864 47 T HN 0.851 nan 8.240 nan 0.000 0.425 48 A N 1.008 123.843 122.820 0.025 0.000 1.873 48 A HA -0.273 4.046 4.320 -0.000 0.000 0.219 48 A C 2.007 179.608 177.584 0.028 0.000 1.269 48 A CA 2.652 54.702 52.037 0.021 0.000 0.671 48 A CB -1.574 17.448 19.000 0.036 0.000 0.842 48 A HN 0.650 nan 8.150 nan 0.000 0.460 49 Y N 0.631 120.910 120.300 -0.035 0.000 2.069 49 Y HA -0.236 4.314 4.550 -0.000 0.000 0.278 49 Y C 2.708 178.580 175.900 -0.047 0.000 1.175 49 Y CA 2.045 60.123 58.100 -0.037 0.000 1.134 49 Y CB -0.918 37.524 38.460 -0.031 0.000 0.965 49 Y HN 0.407 nan 8.280 nan 0.000 0.498 50 A N 0.779 123.534 122.820 -0.108 0.000 1.842 50 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 50 A C 2.530 179.956 177.584 -0.263 0.000 1.206 50 A CA 2.962 54.876 52.037 -0.205 0.000 0.630 50 A CB -1.835 17.137 19.000 -0.047 0.000 0.839 50 A HN 0.766 nan 8.150 nan 0.000 0.447 51 A N -0.496 122.225 122.820 -0.164 0.000 1.869 51 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 51 A C 2.193 179.664 177.584 -0.189 0.000 1.203 51 A CA 2.623 54.566 52.037 -0.157 0.000 0.638 51 A CB -0.670 18.273 19.000 -0.095 0.000 0.831 51 A HN 0.480 nan 8.150 nan 0.000 0.450 52 K N 0.137 120.433 120.400 -0.173 0.000 2.001 52 K HA -0.262 4.058 4.320 -0.000 0.000 0.223 52 K C 1.775 178.245 176.600 -0.216 0.000 1.055 52 K CA 2.371 58.560 56.287 -0.163 0.000 0.965 52 K CB -0.890 31.528 32.500 -0.137 0.000 0.730 52 K HN 0.568 nan 8.250 nan 0.000 0.449 53 N N 0.510 119.013 118.700 -0.328 0.000 2.061 53 N HA -0.170 4.570 4.740 -0.000 0.000 0.193 53 N C 1.985 177.323 175.510 -0.287 0.000 1.030 53 N CA 1.671 54.532 53.050 -0.316 0.000 0.856 53 N CB -0.505 37.717 38.487 -0.442 0.000 1.023 53 N HN 0.060 nan 8.380 nan 0.000 0.424 54 V N 1.216 120.927 119.914 -0.338 0.000 2.392 54 V HA -0.179 3.941 4.120 -0.000 0.000 0.249 54 V C 2.445 178.271 176.094 -0.446 0.000 1.059 54 V CA 1.153 63.168 62.300 -0.475 0.000 1.051 54 V CB -0.388 31.145 31.823 -0.483 0.000 0.658 54 V HN 0.066 nan 8.190 nan 0.000 0.455 55 V N -0.449 119.314 119.914 -0.252 0.000 2.239 55 V HA -0.249 3.871 4.120 -0.000 0.000 0.242 55 V C 2.521 178.563 176.094 -0.087 0.000 1.038 55 V CA 2.510 64.731 62.300 -0.132 0.000 1.002 55 V CB -1.207 30.565 31.823 -0.086 0.000 0.641 55 V HN 0.585 nan 8.190 nan 0.000 0.449 56 T N -0.019 114.478 114.554 -0.096 0.000 2.693 56 T HA -0.402 3.948 4.350 -0.000 0.000 0.263 56 T C 1.778 176.456 174.700 -0.038 0.000 1.046 56 T CA 2.474 64.535 62.100 -0.064 0.000 1.160 56 T CB -0.388 68.429 68.868 -0.084 0.000 0.853 56 T HN 0.596 nan 8.240 nan 0.000 0.462 57 Q N -0.098 119.661 119.800 -0.068 0.000 1.890 57 Q HA 0.062 4.402 4.340 -0.000 0.000 0.208 57 Q C 2.216 178.309 176.000 0.155 0.000 0.982 57 Q CA 1.355 57.158 55.803 0.001 0.000 0.856 57 Q CB -0.478 28.212 28.738 -0.079 0.000 0.915 57 Q HN 0.532 nan 8.270 nan 0.000 0.427 58 F N 0.208 120.137 119.950 -0.036 0.000 2.225 58 F HA -0.278 4.249 4.527 -0.000 0.000 0.302 58 F C 2.162 177.945 175.800 -0.029 0.000 1.068 58 F CA -0.067 57.914 58.000 -0.031 0.000 1.327 58 F CB -0.131 38.851 39.000 -0.030 0.000 1.043 58 F HN 0.179 nan 8.300 nan 0.000 0.506 59 I N 0.570 121.230 120.570 0.150 0.000 2.202 59 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 59 I C 2.647 178.792 176.117 0.046 0.000 1.091 59 I CA 1.716 63.058 61.300 0.070 0.000 1.368 59 I CB -0.950 37.069 38.000 0.032 0.000 1.058 59 I HN -0.009 nan 8.210 nan 0.000 0.410 60 S N -0.966 114.760 115.700 0.043 0.000 2.603 60 S HA -0.102 4.368 4.470 -0.000 0.000 0.229 60 S C 2.092 176.709 174.600 0.028 0.000 0.972 60 S CA 0.809 59.024 58.200 0.025 0.000 0.935 60 S CB -0.858 62.352 63.200 0.017 0.000 0.769 60 S HN 0.469 nan 8.310 nan 0.000 0.536 61 S N 1.668 117.396 115.700 0.048 0.000 2.419 61 S HA -0.018 4.452 4.470 -0.000 0.000 0.233 61 S C 1.681 176.279 174.600 -0.003 0.000 1.016 61 S CA 0.936 59.149 58.200 0.023 0.000 0.974 61 S CB -0.599 62.604 63.200 0.005 0.000 0.786 61 S HN 0.642 nan 8.310 nan 0.000 0.492 62 L N 0.945 122.168 121.223 0.000 0.000 2.049 62 L HA 0.074 4.414 4.340 -0.000 0.000 0.203 62 L C 1.734 178.597 176.870 -0.012 0.000 1.074 62 L CA 0.310 55.144 54.840 -0.011 0.000 0.749 62 L CB -1.141 40.913 42.059 -0.009 0.000 0.907 62 L HN 0.192 nan 8.230 nan 0.000 0.439 63 S N 0.367 116.062 115.700 -0.008 0.000 2.545 63 S HA 0.006 4.476 4.470 -0.000 0.000 0.268 63 S C 0.551 175.142 174.600 -0.015 0.000 1.369 63 S CA -0.114 58.079 58.200 -0.012 0.000 1.001 63 S CB 0.033 63.228 63.200 -0.008 0.000 0.838 63 S HN 0.364 nan 8.310 nan 0.000 0.520 64 A N 2.023 124.832 122.820 -0.019 0.000 2.587 64 A HA 0.324 4.644 4.320 -0.000 0.000 0.233 64 A C 0.902 178.476 177.584 -0.018 0.000 1.049 64 A CA -0.030 51.993 52.037 -0.022 0.000 0.754 64 A CB -0.272 18.713 19.000 -0.025 0.000 0.977 64 A HN 0.835 nan 8.150 nan 0.000 0.509 65 S N 1.305 116.993 115.700 -0.019 0.000 2.652 65 S HA 0.531 5.001 4.470 -0.000 0.000 0.267 65 S C 1.260 175.851 174.600 -0.015 0.000 1.201 65 S CA -0.219 57.972 58.200 -0.016 0.000 0.996 65 S CB 1.097 64.287 63.200 -0.017 0.000 1.054 65 S HN 1.445 nan 8.310 nan 0.000 0.561 66 A N 0.425 123.237 122.820 -0.012 0.000 2.132 66 A HA 0.052 4.372 4.320 -0.000 0.000 0.213 66 A C 1.536 179.113 177.584 -0.012 0.000 1.154 66 A CA 0.740 52.770 52.037 -0.011 0.000 0.753 66 A CB -0.594 18.401 19.000 -0.007 0.000 0.826 66 A HN 0.882 nan 8.150 nan 0.000 0.469 67 D N -0.091 120.301 120.400 -0.013 0.000 2.319 67 D HA 0.044 4.684 4.640 -0.000 0.000 0.230 67 D C -0.200 176.090 176.300 -0.016 0.000 1.094 67 D CA 0.066 54.058 54.000 -0.013 0.000 0.856 67 D CB -0.142 40.651 40.800 -0.012 0.000 0.915 67 D HN 0.097 nan 8.370 nan 0.000 0.517 68 V N 2.325 122.228 119.914 -0.019 0.000 2.432 68 V HA 0.130 4.250 4.120 -0.000 0.000 0.271 68 V C 1.094 177.173 176.094 -0.026 0.000 1.046 68 V CA -0.628 61.656 62.300 -0.025 0.000 0.945 68 V CB 0.984 32.790 31.823 -0.030 0.000 0.992 68 V HN 0.103 nan 8.190 nan 0.000 0.471 69 L N 4.286 125.492 121.223 -0.027 0.000 2.348 69 L HA 0.530 4.870 4.340 -0.000 0.000 0.200 69 L C 0.591 177.441 176.870 -0.034 0.000 1.154 69 L CA 0.048 54.872 54.840 -0.026 0.000 0.856 69 L CB -0.045 42.000 42.059 -0.023 0.000 1.297 69 L HN 0.709 nan 8.230 nan 0.000 0.550 70 A N 0.365 123.166 122.820 -0.031 0.000 2.642 70 A HA 0.437 4.757 4.320 -0.000 0.000 0.261 70 A C -0.579 176.994 177.584 -0.018 0.000 1.335 70 A CA -0.601 51.415 52.037 -0.035 0.000 1.073 70 A CB -0.412 18.573 19.000 -0.026 0.000 1.369 70 A HN 0.478 nan 8.150 nan 0.000 0.706 71 L N 0.746 121.958 121.223 -0.019 0.000 2.505 71 L HA 0.443 4.783 4.340 -0.000 0.000 0.226 71 L C 1.826 178.736 176.870 0.066 0.000 1.211 71 L CA 0.011 54.863 54.840 0.020 0.000 0.828 71 L CB 0.521 42.599 42.059 0.032 0.000 1.331 71 L HN 0.795 nan 8.230 nan 0.000 0.513 72 S N -0.386 115.376 115.700 0.103 0.000 2.207 72 S HA 0.247 4.717 4.470 -0.000 0.000 0.226 72 S C 0.039 174.784 174.600 0.242 0.000 1.286 72 S CA -0.383 57.894 58.200 0.128 0.000 1.004 72 S CB 0.370 63.619 63.200 0.081 0.000 0.907 72 S HN 0.542 nan 8.310 nan 0.000 0.443 73 K N -0.578 119.910 120.400 0.145 0.000 2.209 73 K HA 0.756 5.076 4.320 -0.000 0.000 0.252 73 K C -0.962 175.569 176.600 -0.117 0.000 1.062 73 K CA -0.833 55.482 56.287 0.047 0.000 1.003 73 K CB 0.665 33.139 32.500 -0.044 0.000 1.495 73 K HN 0.594 nan 8.250 nan 0.000 0.641 74 I N 0.785 121.166 120.570 -0.315 0.000 2.715 74 I HA 0.132 4.302 4.170 -0.000 0.000 0.288 74 I C -1.623 174.289 176.117 -0.341 0.000 1.371 74 I CA -0.332 60.765 61.300 -0.338 0.000 1.056 74 I CB 1.888 39.574 38.000 -0.524 0.000 1.339 74 I HN 0.566 nan 8.210 nan 0.000 0.425 75 E N 7.584 127.642 120.200 -0.236 0.000 2.283 75 E HA 0.551 4.901 4.350 -0.000 0.000 0.278 75 E C -1.030 175.414 176.600 -0.260 0.000 1.027 75 E CA -0.465 55.801 56.400 -0.224 0.000 0.843 75 E CB 2.065 31.680 29.700 -0.141 0.000 1.062 75 E HN 0.424 nan 8.360 nan 0.000 0.401 76 I N 2.778 123.168 120.570 -0.301 0.000 2.500 76 I HA 0.171 4.341 4.170 -0.000 0.000 0.286 76 I C -0.241 175.729 176.117 -0.245 0.000 1.063 76 I CA -0.775 60.333 61.300 -0.320 0.000 1.062 76 I CB 1.787 39.464 38.000 -0.539 0.000 1.223 76 I HN 0.285 nan 8.210 nan 0.000 0.435 77 K N 6.408 126.721 120.400 -0.144 0.000 2.382 77 K HA 0.215 4.535 4.320 -0.000 0.000 0.286 77 K C 0.724 177.245 176.600 -0.131 0.000 1.062 77 K CA -0.186 56.037 56.287 -0.107 0.000 1.000 77 K CB 0.606 33.085 32.500 -0.035 0.000 0.954 77 K HN 0.685 nan 8.250 nan 0.000 0.470 78 L N 3.251 124.333 121.223 -0.235 0.000 2.642 78 L HA -0.125 4.215 4.340 -0.000 0.000 0.236 78 L C 1.373 178.251 176.870 0.014 0.000 1.169 78 L CA 0.459 55.075 54.840 -0.372 0.000 0.851 78 L CB -0.126 41.529 42.059 -0.673 0.000 0.968 78 L HN 0.644 nan 8.230 nan 0.000 0.453 79 S N -1.162 114.567 115.700 0.048 0.000 2.475 79 S HA -0.051 4.419 4.470 -0.000 0.000 0.224 79 S C 1.343 176.029 174.600 0.144 0.000 1.042 79 S CA 0.132 58.404 58.200 0.120 0.000 0.935 79 S CB 0.070 63.314 63.200 0.073 0.000 0.801 79 S HN 0.452 nan 8.310 nan 0.000 0.509 80 D N 1.897 122.370 120.400 0.121 0.000 2.265 80 D HA -0.064 4.576 4.640 -0.000 0.000 0.208 80 D C 0.447 176.861 176.300 0.190 0.000 0.977 80 D CA 0.859 54.942 54.000 0.139 0.000 0.871 80 D CB -0.130 40.759 40.800 0.148 0.000 0.925 80 D HN 0.411 nan 8.370 nan 0.000 0.485 81 I N 3.149 123.877 120.570 0.263 0.000 2.361 81 I HA 0.183 4.353 4.170 -0.000 0.000 0.282 81 I C -2.134 174.230 176.117 0.412 0.000 1.075 81 I CA -1.940 59.570 61.300 0.350 0.000 1.205 81 I CB 1.129 39.425 38.000 0.495 0.000 1.406 81 I HN -0.274 nan 8.210 nan 0.000 0.481 82 P HA 0.045 nan 4.420 nan 0.000 0.275 82 P C -0.198 177.239 177.300 0.228 0.000 1.270 82 P CA -0.264 62.997 63.100 0.268 0.000 0.791 82 P CB 0.890 32.658 31.700 0.113 0.000 1.089 83 E N -1.108 118.966 120.200 -0.210 0.000 2.383 83 E HA 0.315 4.665 4.350 -0.000 0.000 0.264 83 E C 1.001 177.391 176.600 -0.351 0.000 1.050 83 E CA 0.506 56.398 56.400 -0.846 0.000 0.896 83 E CB -0.303 28.848 29.700 -0.914 0.000 0.982 83 E HN 0.759 nan 8.360 nan 0.000 0.424 84 G N 3.261 111.872 108.800 -0.315 0.000 2.176 84 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.253 84 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.253 84 G C 0.204 175.051 174.900 -0.089 0.000 0.979 84 G CA 0.671 45.671 45.100 -0.167 0.000 0.641 84 G HN 0.526 nan 8.290 nan 0.000 0.530 85 K N -0.137 120.240 120.400 -0.038 0.000 2.306 85 K HA 0.626 4.946 4.320 -0.000 0.000 0.236 85 K C -0.717 175.924 176.600 0.068 0.000 1.013 85 K CA -0.724 55.569 56.287 0.010 0.000 0.857 85 K CB 1.247 33.767 32.500 0.034 0.000 1.214 85 K HN 0.150 nan 8.250 nan 0.000 0.449 86 N N 0.324 119.060 118.700 0.061 0.000 2.312 86 N HA 0.522 5.262 4.740 -0.000 0.000 0.296 86 N C -1.967 173.627 175.510 0.140 0.000 1.193 86 N CA -0.551 52.567 53.050 0.113 0.000 0.773 86 N CB 2.043 40.536 38.487 0.010 0.000 1.435 86 N HN 0.251 nan 8.380 nan 0.000 0.484 87 V N 0.105 120.170 119.914 0.251 0.000 3.114 87 V HA 0.909 5.028 4.120 -0.000 0.000 0.308 87 V C -0.603 175.693 176.094 0.336 0.000 1.168 87 V CA -0.969 61.450 62.300 0.197 0.000 1.015 87 V CB 1.514 33.425 31.823 0.146 0.000 1.050 87 V HN 0.917 nan 8.190 nan 0.000 0.433 88 A N 1.859 124.720 122.820 0.069 0.000 2.337 88 A HA 1.008 5.328 4.320 -0.000 0.000 0.331 88 A C -1.512 175.905 177.584 -0.278 0.000 1.137 88 A CA -0.355 51.791 52.037 0.182 0.000 0.807 88 A CB 1.161 20.304 19.000 0.238 0.000 1.250 88 A HN 0.622 nan 8.150 nan 0.000 0.468 89 F N 0.006 120.012 119.950 0.093 0.000 2.591 89 F HA 0.477 5.004 4.527 -0.000 0.000 0.309 89 F C 0.099 175.952 175.800 0.089 0.000 1.098 89 F CA -0.896 57.144 58.000 0.066 0.000 0.937 89 F CB 2.162 41.174 39.000 0.020 0.000 1.250 89 F HN 0.518 nan 8.300 nan 0.000 0.447 90 K N 2.188 122.738 120.400 0.250 0.000 2.419 90 K HA 0.238 4.558 4.320 -0.000 0.000 0.282 90 K C -1.684 175.112 176.600 0.327 0.000 1.056 90 K CA 0.378 56.786 56.287 0.202 0.000 1.035 90 K CB 0.129 32.712 32.500 0.137 0.000 0.921 90 K HN 0.588 nan 8.250 nan 0.000 0.472 91 W N 4.696 126.011 121.300 0.025 0.000 3.571 91 W HA 0.277 4.937 4.660 -0.000 0.000 0.294 91 W C -0.795 175.714 176.519 -0.016 0.000 1.257 91 W CA -0.988 56.361 57.345 0.007 0.000 1.206 91 W CB 0.974 30.438 29.460 0.006 0.000 1.325 91 W HN 0.709 nan 8.180 nan 0.000 0.546 92 R N 3.930 124.122 120.500 -0.513 0.000 3.121 92 R HA -0.178 4.162 4.340 -0.000 0.000 0.233 92 R C 1.060 177.157 176.300 -0.337 0.000 0.884 92 R CA 1.866 57.622 56.100 -0.573 0.000 0.600 92 R CB -1.373 28.290 30.300 -1.062 0.000 1.023 92 R HN 1.402 nan 8.270 nan 0.000 0.482 93 G N -0.698 108.000 108.800 -0.170 0.000 5.259 93 G HA2 -0.332 3.627 3.960 -0.000 0.000 0.288 93 G HA3 -0.332 3.627 3.960 -0.000 0.000 0.288 93 G C -0.282 174.564 174.900 -0.090 0.000 1.534 93 G CA 0.307 45.337 45.100 -0.117 0.000 1.031 93 G HN 0.218 nan 8.290 nan 0.000 0.724 94 K N 2.425 122.752 120.400 -0.122 0.000 2.118 94 K HA 0.563 4.882 4.320 -0.000 0.000 0.264 94 K C -1.963 174.590 176.600 -0.078 0.000 1.000 94 K CA -1.859 54.367 56.287 -0.100 0.000 0.929 94 K CB 0.614 33.041 32.500 -0.120 0.000 1.021 94 K HN 0.225 nan 8.250 nan 0.000 0.463 95 P HA -0.101 nan 4.420 nan 0.000 0.276 95 P C -0.767 176.469 177.300 -0.106 0.000 1.300 95 P CA -0.004 63.025 63.100 -0.119 0.000 0.909 95 P CB 0.293 31.826 31.700 -0.279 0.000 1.036 96 L N -0.532 120.617 121.223 -0.123 0.000 2.676 96 L HA 0.464 4.804 4.340 -0.000 0.000 0.262 96 L C -1.888 175.039 176.870 0.096 0.000 0.932 96 L CA -0.305 54.540 54.840 0.009 0.000 0.932 96 L CB 0.719 42.947 42.059 0.281 0.000 1.355 96 L HN 0.021 nan 8.230 nan 0.000 0.421 97 F N 4.787 124.862 119.950 0.207 0.000 2.420 97 F HA 0.732 5.259 4.527 -0.000 0.000 0.342 97 F C 0.151 176.074 175.800 0.206 0.000 1.113 97 F CA -1.056 57.083 58.000 0.232 0.000 1.059 97 F CB 1.940 41.054 39.000 0.190 0.000 1.128 97 F HN 0.148 nan 8.300 nan 0.000 0.475 98 V N 4.258 124.456 119.914 0.473 0.000 2.419 98 V HA 0.472 4.592 4.120 -0.000 0.000 0.287 98 V C -0.362 175.986 176.094 0.423 0.000 1.017 98 V CA -0.858 61.630 62.300 0.313 0.000 0.844 98 V CB 1.478 33.370 31.823 0.114 0.000 1.011 98 V HN 0.729 nan 8.190 nan 0.000 0.429 99 R N 2.374 123.123 120.500 0.416 0.000 2.494 99 R HA 0.472 4.812 4.340 -0.000 0.000 0.305 99 R C -0.607 175.886 176.300 0.321 0.000 0.959 99 R CA -0.684 55.626 56.100 0.349 0.000 0.864 99 R CB 1.258 31.704 30.300 0.242 0.000 1.159 99 R HN 0.887 nan 8.270 nan 0.000 0.446 100 H N 4.636 123.718 119.070 0.020 0.000 2.911 100 H HA 0.220 4.776 4.556 -0.000 0.000 0.273 100 H C -0.510 174.641 175.328 -0.294 0.000 1.157 100 H CA -0.525 55.242 56.048 -0.468 0.000 1.402 100 H CB 0.437 29.886 29.762 -0.521 0.000 1.463 100 H HN 0.317 nan 8.280 nan 0.000 0.475 101 R N 3.031 123.466 120.500 -0.109 0.000 2.312 101 R HA 0.132 4.472 4.340 -0.000 0.000 0.311 101 R C 0.281 176.472 176.300 -0.181 0.000 1.004 101 R CA -0.547 55.486 56.100 -0.111 0.000 0.902 101 R CB 1.319 31.603 30.300 -0.027 0.000 1.073 101 R HN 0.628 nan 8.270 nan 0.000 0.457 102 T N -1.045 113.395 114.554 -0.190 0.000 2.849 102 T HA -0.000 4.350 4.350 -0.000 0.000 0.284 102 T C 1.002 175.637 174.700 -0.108 0.000 1.004 102 T CA -0.619 61.370 62.100 -0.185 0.000 1.021 102 T CB 1.377 70.143 68.868 -0.170 0.000 1.013 102 T HN 0.624 nan 8.240 nan 0.000 0.527 103 Q N 0.203 119.951 119.800 -0.088 0.000 2.472 103 Q HA 0.202 4.542 4.340 -0.000 0.000 0.208 103 Q C 2.055 178.028 176.000 -0.045 0.000 0.958 103 Q CA 0.662 56.434 55.803 -0.052 0.000 0.932 103 Q CB -0.633 28.081 28.738 -0.040 0.000 1.007 103 Q HN 0.899 nan 8.270 nan 0.000 0.508 104 A N -0.030 122.755 122.820 -0.060 0.000 2.209 104 A HA -0.119 4.201 4.320 -0.000 0.000 0.212 104 A C 1.254 178.810 177.584 -0.047 0.000 1.158 104 A CA 1.123 53.128 52.037 -0.053 0.000 0.742 104 A CB -0.012 18.950 19.000 -0.064 0.000 0.790 104 A HN 0.523 nan 8.150 nan 0.000 0.472 105 E N -0.860 119.314 120.200 -0.045 0.000 2.378 105 E HA 0.171 4.521 4.350 -0.000 0.000 0.200 105 E C 1.517 178.113 176.600 -0.006 0.000 0.882 105 E CA 0.070 56.452 56.400 -0.030 0.000 1.061 105 E CB -0.202 29.474 29.700 -0.039 0.000 1.049 105 E HN 0.452 nan 8.360 nan 0.000 0.494 106 I N 2.638 123.203 120.570 -0.008 0.000 2.290 106 I HA -0.340 3.830 4.170 -0.000 0.000 0.253 106 I C 1.944 178.079 176.117 0.029 0.000 1.112 106 I CA 0.986 62.296 61.300 0.017 0.000 1.377 106 I CB -0.477 37.525 38.000 0.003 0.000 1.060 106 I HN 0.177 nan 8.210 nan 0.000 0.428 107 N N 0.515 119.223 118.700 0.013 0.000 2.132 107 N HA -0.144 4.596 4.740 -0.000 0.000 0.187 107 N C 1.833 177.356 175.510 0.023 0.000 1.038 107 N CA 1.142 54.204 53.050 0.019 0.000 0.846 107 N CB -0.379 38.110 38.487 0.004 0.000 1.012 107 N HN 0.464 nan 8.380 nan 0.000 0.429 108 Q N 0.915 120.721 119.800 0.010 0.000 2.096 108 Q HA -0.160 4.180 4.340 -0.000 0.000 0.208 108 Q C 1.231 177.246 176.000 0.025 0.000 0.993 108 Q CA 1.229 57.038 55.803 0.009 0.000 0.862 108 Q CB -0.095 28.642 28.738 -0.002 0.000 0.915 108 Q HN 0.348 nan 8.270 nan 0.000 0.416 109 E N -0.617 119.608 120.200 0.042 0.000 2.472 109 E HA -0.084 4.266 4.350 -0.000 0.000 0.200 109 E C 1.132 177.750 176.600 0.031 0.000 1.046 109 E CA 0.869 57.302 56.400 0.056 0.000 0.871 109 E CB 0.151 29.903 29.700 0.086 0.000 0.806 109 E HN 0.394 nan 8.360 nan 0.000 0.533 110 A N 0.350 123.191 122.820 0.036 0.000 2.192 110 A HA 0.079 4.399 4.320 -0.000 0.000 0.208 110 A C 1.252 178.822 177.584 -0.024 0.000 1.220 110 A CA -0.214 51.849 52.037 0.042 0.000 0.900 110 A CB 0.312 19.439 19.000 0.211 0.000 0.937 110 A HN -0.001 nan 8.150 nan 0.000 0.487 111 E N 0.769 120.970 120.200 0.001 0.000 2.351 111 E HA 0.292 4.642 4.350 -0.000 0.000 0.236 111 E C -1.089 175.500 176.600 -0.019 0.000 1.341 111 E CA -0.140 56.260 56.400 -0.001 0.000 1.579 111 E CB 0.158 29.863 29.700 0.007 0.000 1.393 111 E HN 0.278 nan 8.360 nan 0.000 0.438 112 V N 0.438 120.318 119.914 -0.056 0.000 2.876 112 V HA 0.066 4.186 4.120 -0.000 0.000 0.312 112 V C 0.157 176.217 176.094 -0.056 0.000 1.085 112 V CA -1.116 61.162 62.300 -0.036 0.000 0.945 112 V CB 2.194 34.013 31.823 -0.008 0.000 1.017 112 V HN 0.175 nan 8.190 nan 0.000 0.428 113 D N 2.236 122.624 120.400 -0.019 0.000 2.512 113 D HA -0.033 4.607 4.640 -0.000 0.000 0.283 113 D C 1.185 177.467 176.300 -0.030 0.000 1.456 113 D CA 0.352 54.343 54.000 -0.016 0.000 1.224 113 D CB 0.960 41.762 40.800 0.004 0.000 1.140 113 D HN 0.374 nan 8.370 nan 0.000 0.553 114 V N 2.035 121.915 119.914 -0.055 0.000 3.330 114 V HA -0.199 3.921 4.120 -0.000 0.000 0.273 114 V C 2.177 178.263 176.094 -0.013 0.000 1.179 114 V CA 1.695 63.962 62.300 -0.055 0.000 1.174 114 V CB -0.597 31.193 31.823 -0.055 0.000 0.794 114 V HN 0.478 nan 8.190 nan 0.000 0.527 115 S N -1.036 114.660 115.700 -0.006 0.000 2.506 115 S HA 0.137 4.607 4.470 -0.000 0.000 0.219 115 S C 1.330 175.930 174.600 0.000 0.000 1.031 115 S CA -0.282 57.919 58.200 0.001 0.000 0.911 115 S CB -0.037 63.167 63.200 0.007 0.000 0.812 115 S HN 0.562 nan 8.310 nan 0.000 0.497 116 K N 1.283 121.683 120.400 -0.000 0.000 2.577 116 K HA 0.405 4.725 4.320 -0.000 0.000 0.210 116 K C -0.677 175.921 176.600 -0.003 0.000 1.048 116 K CA -0.112 56.177 56.287 0.003 0.000 1.188 116 K CB 0.122 32.629 32.500 0.013 0.000 0.910 116 K HN 0.370 nan 8.250 nan 0.000 0.483 117 L N 0.804 122.020 121.223 -0.012 0.000 2.289 117 L HA 0.297 4.637 4.340 -0.000 0.000 0.285 117 L C 1.632 178.487 176.870 -0.024 0.000 1.049 117 L CA -0.377 54.449 54.840 -0.023 0.000 0.804 117 L CB 1.336 43.380 42.059 -0.024 0.000 1.195 117 L HN 0.135 nan 8.230 nan 0.000 0.428 118 R N 1.243 121.723 120.500 -0.033 0.000 2.088 118 R HA -0.154 4.186 4.340 -0.000 0.000 0.232 118 R C 0.201 176.487 176.300 -0.023 0.000 1.136 118 R CA 1.544 57.634 56.100 -0.017 0.000 0.926 118 R CB 0.137 30.427 30.300 -0.017 0.000 0.837 118 R HN 0.583 nan 8.270 nan 0.000 0.429 119 D N 1.054 121.429 120.400 -0.041 0.000 2.428 119 D HA 0.144 4.784 4.640 -0.000 0.000 0.221 119 D C -2.406 173.860 176.300 -0.057 0.000 1.123 119 D CA -2.502 51.445 54.000 -0.088 0.000 0.869 119 D CB 1.295 42.030 40.800 -0.110 0.000 1.032 119 D HN 0.108 nan 8.370 nan 0.000 0.506 120 P HA 0.055 nan 4.420 nan 0.000 0.268 120 P C -0.772 176.524 177.300 -0.007 0.000 1.282 120 P CA 0.088 63.174 63.100 -0.024 0.000 0.880 120 P CB 0.382 32.070 31.700 -0.019 0.000 0.971 121 Q N 1.208 121.014 119.800 0.011 0.000 2.472 121 Q HA 0.277 4.617 4.340 -0.000 0.000 0.281 121 Q C -1.059 174.987 176.000 0.076 0.000 0.997 121 Q CA -0.693 55.140 55.803 0.050 0.000 0.828 121 Q CB 2.072 30.838 28.738 0.046 0.000 1.443 121 Q HN 0.525 nan 8.270 nan 0.000 0.390 122 H N 1.432 120.525 119.070 0.038 0.000 2.489 122 H HA 0.046 4.602 4.556 -0.000 0.000 0.322 122 H C 0.177 175.544 175.328 0.065 0.000 1.091 122 H CA 0.146 56.222 56.048 0.048 0.000 1.291 122 H CB 1.594 31.380 29.762 0.041 0.000 1.436 122 H HN 0.846 nan 8.280 nan 0.000 0.480 123 D N 3.555 124.108 120.400 0.254 0.000 2.332 123 D HA -0.175 4.465 4.640 -0.000 0.000 0.209 123 D C 1.522 177.971 176.300 0.249 0.000 0.988 123 D CA 1.217 55.355 54.000 0.230 0.000 0.912 123 D CB 0.159 41.071 40.800 0.186 0.000 0.899 123 D HN 0.565 nan 8.370 nan 0.000 0.477 124 L N -0.247 121.149 121.223 0.288 0.000 2.068 124 L HA -0.033 4.307 4.340 -0.000 0.000 0.204 124 L C 1.466 178.405 176.870 0.115 0.000 1.076 124 L CA 1.420 56.341 54.840 0.135 0.000 0.753 124 L CB -0.478 41.560 42.059 -0.035 0.000 0.910 124 L HN 0.109 nan 8.230 nan 0.000 0.439 125 D N -1.159 119.307 120.400 0.110 0.000 2.324 125 D HA -0.052 4.588 4.640 -0.000 0.000 0.235 125 D C 1.698 178.055 176.300 0.095 0.000 1.095 125 D CA 0.241 54.292 54.000 0.084 0.000 0.871 125 D CB 0.085 40.922 40.800 0.062 0.000 0.906 125 D HN 0.189 nan 8.370 nan 0.000 0.522 126 R N -0.120 120.460 120.500 0.134 0.000 2.164 126 R HA 0.222 4.562 4.340 -0.000 0.000 0.198 126 R C 0.465 176.886 176.300 0.202 0.000 1.028 126 R CA 0.490 56.678 56.100 0.148 0.000 1.083 126 R CB 0.683 31.084 30.300 0.168 0.000 1.026 126 R HN 0.251 nan 8.270 nan 0.000 0.514 127 V N -1.746 118.309 119.914 0.234 0.000 3.046 127 V HA 0.451 4.571 4.120 -0.000 0.000 0.316 127 V C 0.035 176.304 176.094 0.291 0.000 1.104 127 V CA -0.994 61.502 62.300 0.326 0.000 1.006 127 V CB 2.615 34.630 31.823 0.319 0.000 1.058 127 V HN -0.017 nan 8.190 nan 0.000 0.440 128 K N 0.125 120.756 120.400 0.386 0.000 2.230 128 K HA 0.355 4.675 4.320 -0.000 0.000 0.219 128 K C 0.299 177.084 176.600 0.309 0.000 1.033 128 K CA 0.026 56.512 56.287 0.331 0.000 0.937 128 K CB 0.088 32.821 32.500 0.389 0.000 1.018 128 K HN 0.551 nan 8.250 nan 0.000 0.463 129 K N 2.531 123.181 120.400 0.418 0.000 2.363 129 K HA 0.070 4.390 4.320 -0.000 0.000 0.289 129 K C -2.245 174.482 176.600 0.211 0.000 1.063 129 K CA -1.248 55.161 56.287 0.204 0.000 0.967 129 K CB 0.884 33.339 32.500 -0.074 0.000 0.987 129 K HN -0.066 nan 8.250 nan 0.000 0.473 130 P HA -0.241 nan 4.420 nan 0.000 0.221 130 P C 0.584 177.915 177.300 0.052 0.000 1.141 130 P CA 1.294 64.453 63.100 0.099 0.000 0.794 130 P CB 0.179 31.916 31.700 0.063 0.000 0.764 131 E N -2.609 117.584 120.200 -0.012 0.000 2.481 131 E HA -0.021 4.329 4.350 -0.000 0.000 0.198 131 E C -0.281 176.138 176.600 -0.301 0.000 1.027 131 E CA -0.027 56.272 56.400 -0.168 0.000 0.900 131 E CB -0.063 29.481 29.700 -0.261 0.000 0.993 131 E HN 0.294 nan 8.360 nan 0.000 0.482 132 W N 1.250 122.615 121.300 0.108 0.000 2.554 132 W HA 0.471 5.131 4.660 -0.000 0.000 0.324 132 W C -0.908 175.706 176.519 0.158 0.000 1.018 132 W CA -0.958 56.466 57.345 0.132 0.000 1.243 132 W CB 1.966 31.529 29.460 0.172 0.000 1.345 132 W HN -0.216 nan 8.180 nan 0.000 0.441 133 V N 6.240 126.379 119.914 0.376 0.000 2.555 133 V HA 0.702 4.822 4.120 -0.000 0.000 0.302 133 V C -0.735 175.516 176.094 0.261 0.000 1.038 133 V CA -0.922 61.555 62.300 0.295 0.000 0.887 133 V CB 1.349 33.337 31.823 0.274 0.000 0.991 133 V HN 0.492 nan 8.190 nan 0.000 0.434 134 I N 6.799 127.492 120.570 0.204 0.000 2.686 134 I HA 0.658 4.828 4.170 -0.000 0.000 0.295 134 I C -1.462 174.812 176.117 0.262 0.000 1.114 134 I CA -0.773 60.628 61.300 0.168 0.000 1.038 134 I CB 2.062 39.992 38.000 -0.116 0.000 1.238 134 I HN 0.583 nan 8.210 nan 0.000 0.420 135 L N 4.236 125.614 121.223 0.257 0.000 2.869 135 L HA 0.478 4.818 4.340 -0.000 0.000 0.265 135 L C -0.778 176.162 176.870 0.117 0.000 1.011 135 L CA -0.843 54.127 54.840 0.218 0.000 0.913 135 L CB 0.803 42.995 42.059 0.221 0.000 1.490 135 L HN 0.143 nan 8.230 nan 0.000 0.410 136 V N 1.626 121.583 119.914 0.071 0.000 2.381 136 V HA 0.336 4.456 4.120 -0.000 0.000 0.257 136 V C 1.453 177.429 176.094 -0.197 0.000 1.057 136 V CA 0.478 62.757 62.300 -0.036 0.000 1.013 136 V CB 0.433 32.250 31.823 -0.011 0.000 1.069 136 V HN 0.988 nan 8.190 nan 0.000 0.484 137 G N 4.923 113.402 108.800 -0.535 0.000 2.809 137 G HA2 0.174 4.134 3.960 -0.000 0.000 0.260 137 G HA3 0.174 4.134 3.960 -0.000 0.000 0.260 137 G C 0.019 174.725 174.900 -0.324 0.000 0.734 137 G CA 0.130 44.765 45.100 -0.774 0.000 2.020 137 G HN 0.536 nan 8.290 nan 0.000 0.578 138 V N 0.911 120.712 119.914 -0.190 0.000 2.447 138 V HA 0.163 4.282 4.120 -0.000 0.000 0.292 138 V C 0.547 176.598 176.094 -0.071 0.000 1.021 138 V CA -1.515 60.718 62.300 -0.111 0.000 0.850 138 V CB 1.255 33.028 31.823 -0.083 0.000 1.005 138 V HN 0.454 nan 8.190 nan 0.000 0.426 139 C N 5.082 124.344 119.300 -0.062 0.000 2.538 139 C HA 0.094 4.554 4.460 -0.000 0.000 0.408 139 C C 2.321 177.383 174.990 0.119 0.000 1.421 139 C CA 0.977 60.010 59.018 0.026 0.000 1.642 139 C CB 0.221 28.011 27.740 0.083 0.000 2.553 139 C HN 1.118 nan 8.230 nan 0.000 0.604 140 T N 2.669 117.357 114.554 0.224 0.000 2.746 140 T HA -0.193 4.157 4.350 -0.000 0.000 0.267 140 T C 1.637 176.401 174.700 0.108 0.000 1.039 140 T CA 1.940 64.127 62.100 0.145 0.000 1.142 140 T CB -0.805 68.165 68.868 0.170 0.000 0.866 140 T HN 0.941 nan 8.240 nan 0.000 0.444 141 H N 1.728 120.824 119.070 0.043 0.000 2.955 141 H HA -0.080 4.476 4.556 -0.000 0.000 0.295 141 H C 0.275 175.577 175.328 -0.044 0.000 1.029 141 H CA 1.747 57.787 56.048 -0.013 0.000 1.066 141 H CB -0.284 29.494 29.762 0.027 0.000 1.562 141 H HN 0.309 nan 8.280 nan 0.000 0.834 142 L N 0.539 121.681 121.223 -0.134 0.000 2.678 142 L HA 0.211 4.551 4.340 -0.000 0.000 0.250 142 L C 0.754 177.600 176.870 -0.040 0.000 1.455 142 L CA 0.125 54.846 54.840 -0.198 0.000 0.823 142 L CB 1.361 43.197 42.059 -0.372 0.000 1.107 142 L HN 0.776 nan 8.230 nan 0.000 0.514 143 G N 0.417 109.205 108.800 -0.019 0.000 2.449 143 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.304 143 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.304 143 G C 0.321 175.217 174.900 -0.007 0.000 0.962 143 G CA 0.327 45.417 45.100 -0.016 0.000 0.943 143 G HN 0.536 nan 8.290 nan 0.000 0.514 144 c N -1.006 117.605 118.600 0.018 0.000 2.351 144 c HA 0.550 5.119 4.570 -0.000 0.000 0.359 144 c C 1.102 175.181 174.090 -0.019 0.000 1.193 144 c CA -0.878 55.450 56.329 -0.000 0.000 2.270 144 c CB 1.624 44.135 42.510 0.003 0.000 2.369 144 c HN 0.377 nan 8.230 nan 0.000 0.553 145 V N 4.617 124.522 119.914 -0.016 0.000 2.370 145 V HA 0.148 4.268 4.120 -0.000 0.000 0.257 145 V C -1.929 174.189 176.094 0.040 0.000 1.064 145 V CA -0.776 61.528 62.300 0.006 0.000 0.975 145 V CB -0.069 31.773 31.823 0.032 0.000 1.067 145 V HN 0.793 nan 8.190 nan 0.000 0.485 146 P HA 0.048 nan 4.420 nan 0.000 0.263 146 P C -0.057 177.325 177.300 0.136 0.000 1.175 146 P CA 0.260 63.357 63.100 -0.006 0.000 0.761 146 P CB 0.425 31.989 31.700 -0.227 0.000 0.794 147 I N 2.041 122.699 120.570 0.145 0.000 2.416 147 I HA 0.224 4.394 4.170 -0.000 0.000 0.288 147 I C 0.811 177.068 176.117 0.234 0.000 1.051 147 I CA -0.547 60.855 61.300 0.170 0.000 1.375 147 I CB 0.841 38.930 38.000 0.147 0.000 1.407 147 I HN 0.349 nan 8.210 nan 0.000 0.516 148 A N 6.543 129.447 122.820 0.141 0.000 2.409 148 A HA 0.330 4.650 4.320 -0.000 0.000 0.267 148 A C 0.209 177.743 177.584 -0.082 0.000 1.127 148 A CA -0.251 51.786 52.037 -0.001 0.000 0.795 148 A CB -0.000 18.916 19.000 -0.140 0.000 1.061 148 A HN 0.901 nan 8.150 nan 0.000 0.502 149 N N 0.598 119.184 118.700 -0.190 0.000 2.606 149 N HA -0.123 4.617 4.740 -0.000 0.000 0.274 149 N C -0.548 174.956 175.510 -0.010 0.000 1.242 149 N CA 1.160 54.144 53.050 -0.111 0.000 0.648 149 N CB -1.637 36.800 38.487 -0.084 0.000 0.904 149 N HN 1.826 nan 8.380 nan 0.000 0.550 150 S N -1.694 114.018 115.700 0.020 0.000 2.752 150 S HA 0.701 5.171 4.470 -0.000 0.000 0.279 150 S C -0.060 174.600 174.600 0.101 0.000 0.949 150 S CA 0.212 58.450 58.200 0.064 0.000 0.916 150 S CB 1.309 64.591 63.200 0.137 0.000 1.157 150 S HN 1.937 nan 8.310 nan 0.000 0.459 151 G N 0.829 109.622 108.800 -0.010 0.000 2.462 151 G HA2 0.202 4.162 3.960 -0.000 0.000 0.685 151 G HA3 0.202 4.162 3.960 -0.000 0.000 0.685 151 G C -1.064 173.793 174.900 -0.072 0.000 1.295 151 G CA -0.043 45.057 45.100 -0.000 0.000 0.941 151 G HN 0.881 nan 8.290 nan 0.000 0.554 152 D N -0.050 120.237 120.400 -0.188 0.000 2.460 152 D HA 0.343 4.983 4.640 -0.000 0.000 0.229 152 D C 0.363 176.532 176.300 -0.219 0.000 1.170 152 D CA 0.471 54.347 54.000 -0.206 0.000 0.827 152 D CB -0.069 40.542 40.800 -0.315 0.000 0.973 152 D HN 0.227 nan 8.370 nan 0.000 0.496 153 F N -0.610 119.270 119.950 -0.116 0.000 2.802 153 F HA 0.236 4.762 4.527 -0.000 0.000 0.346 153 F C 1.523 177.306 175.800 -0.028 0.000 1.229 153 F CA -0.812 57.160 58.000 -0.047 0.000 1.142 153 F CB 0.551 39.555 39.000 0.007 0.000 1.146 153 F HN -0.043 nan 8.300 nan 0.000 0.510 154 G N 0.892 109.717 108.800 0.043 0.000 2.420 154 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.305 154 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.305 154 G C 1.106 175.976 174.900 -0.051 0.000 0.971 154 G CA 0.897 45.985 45.100 -0.019 0.000 0.843 154 G HN 0.725 nan 8.290 nan 0.000 0.512 155 G N -1.341 107.457 108.800 -0.004 0.000 2.478 155 G HA2 0.568 4.528 3.960 -0.000 0.000 0.211 155 G HA3 0.568 4.528 3.960 -0.000 0.000 0.211 155 G C 0.128 174.734 174.900 -0.490 0.000 1.726 155 G CA 0.248 45.241 45.100 -0.178 0.000 0.725 155 G HN 0.425 nan 8.290 nan 0.000 0.654 156 Y N -2.536 117.900 120.300 0.226 0.000 2.889 156 Y HA 0.694 5.244 4.550 -0.000 0.000 0.317 156 Y C -1.587 174.549 175.900 0.392 0.000 1.414 156 Y CA -1.105 57.118 58.100 0.206 0.000 1.091 156 Y CB 2.085 40.591 38.460 0.077 0.000 1.358 156 Y HN 0.254 nan 8.280 nan 0.000 0.487 157 Y N 0.834 121.342 120.300 0.346 0.000 2.262 157 Y HA 0.331 4.880 4.550 -0.000 0.000 0.317 157 Y C -1.540 174.449 175.900 0.148 0.000 1.230 157 Y CA -1.657 56.597 58.100 0.256 0.000 1.166 157 Y CB 0.657 39.253 38.460 0.226 0.000 1.254 157 Y HN 0.850 nan 8.280 nan 0.000 0.405 158 C N 10.291 129.534 119.300 -0.096 0.000 2.322 158 C HA 0.421 4.881 4.460 -0.000 0.000 0.343 158 C C -1.036 173.600 174.990 -0.590 0.000 1.190 158 C CA -1.658 57.226 59.018 -0.224 0.000 1.704 158 C CB -0.160 27.559 27.740 -0.035 0.000 2.293 158 C HN 0.725 nan 8.230 nan 0.000 0.523 159 P HA -0.026 nan 4.420 nan 0.000 0.236 159 P C 1.384 178.451 177.300 -0.388 0.000 1.172 159 P CA 0.986 63.725 63.100 -0.602 0.000 0.759 159 P CB -0.148 31.365 31.700 -0.311 0.000 0.843 160 c N -1.100 117.293 118.600 -0.346 0.000 2.466 160 c HA -0.044 4.526 4.570 -0.000 0.000 0.278 160 c C 1.535 175.075 174.090 -0.918 0.000 1.288 160 c CA 1.053 57.072 56.329 -0.516 0.000 1.722 160 c CB -1.796 40.511 42.510 -0.338 0.000 2.017 160 c HN 0.410 nan 8.230 nan 0.000 0.488 161 H N -1.864 117.172 119.070 -0.057 0.000 2.885 161 H HA 0.362 4.918 4.556 -0.000 0.000 0.237 161 H C 0.993 176.263 175.328 -0.097 0.000 1.229 161 H CA 0.414 56.434 56.048 -0.047 0.000 0.947 161 H CB -0.352 29.407 29.762 -0.006 0.000 2.223 161 H HN 0.292 nan 8.280 nan 0.000 0.628 162 G N 1.194 109.939 108.800 -0.091 0.000 2.338 162 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.296 162 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.296 162 G C -0.134 174.720 174.900 -0.077 0.000 1.040 162 G CA 0.532 45.658 45.100 0.044 0.000 1.004 162 G HN 0.371 nan 8.290 nan 0.000 0.509 163 S N 0.672 116.332 115.700 -0.066 0.000 2.525 163 S HA 0.553 5.023 4.470 -0.000 0.000 0.278 163 S C 0.072 174.742 174.600 0.115 0.000 1.234 163 S CA -0.647 57.547 58.200 -0.011 0.000 1.058 163 S CB 0.790 64.090 63.200 0.165 0.000 0.983 163 S HN 0.424 nan 8.310 nan 0.000 0.495 164 H N 1.931 121.111 119.070 0.182 0.000 2.459 164 H HA 0.410 4.966 4.556 -0.000 0.000 0.332 164 H C -1.166 174.166 175.328 0.006 0.000 1.094 164 H CA -0.179 55.985 56.048 0.193 0.000 1.224 164 H CB 0.882 30.639 29.762 -0.010 0.000 1.449 164 H HN 0.519 nan 8.280 nan 0.000 0.484 165 Y N 1.097 121.550 120.300 0.255 0.000 2.485 165 Y HA 0.131 4.681 4.550 -0.000 0.000 0.345 165 Y C 0.312 176.367 175.900 0.258 0.000 0.998 165 Y CA -1.096 57.139 58.100 0.225 0.000 1.059 165 Y CB 1.310 39.974 38.460 0.338 0.000 1.234 165 Y HN 0.612 nan 8.280 nan 0.000 0.461 166 D N 0.050 120.650 120.400 0.335 0.000 2.388 166 D HA 0.406 5.046 4.640 -0.000 0.000 0.254 166 D C 0.868 177.346 176.300 0.297 0.000 1.111 166 D CA -0.480 53.698 54.000 0.295 0.000 0.993 166 D CB 0.986 41.925 40.800 0.231 0.000 1.118 166 D HN 0.578 nan 8.370 nan 0.000 0.502 167 A N 0.221 123.145 122.820 0.174 0.000 2.245 167 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 167 A C 1.934 179.653 177.584 0.224 0.000 1.171 167 A CA 1.649 53.758 52.037 0.121 0.000 0.688 167 A CB -0.833 18.196 19.000 0.049 0.000 0.781 167 A HN 0.462 nan 8.150 nan 0.000 0.479 168 S N -1.752 114.096 115.700 0.246 0.000 2.535 168 S HA 0.353 4.823 4.470 -0.000 0.000 0.214 168 S C 1.265 176.049 174.600 0.308 0.000 0.980 168 S CA 1.200 59.547 58.200 0.245 0.000 0.907 168 S CB -0.313 62.999 63.200 0.187 0.000 0.790 168 S HN 1.819 nan 8.310 nan 0.000 0.510 169 G N 1.699 110.744 108.800 0.409 0.000 2.149 169 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.235 169 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.235 169 G C -0.108 175.058 174.900 0.444 0.000 1.018 169 G CA -0.069 45.308 45.100 0.462 0.000 0.728 169 G HN 0.550 nan 8.290 nan 0.000 0.508 170 R N -0.833 119.850 120.500 0.304 0.000 2.536 170 R HA 0.646 4.986 4.340 -0.000 0.000 0.279 170 R C 0.099 176.337 176.300 -0.103 0.000 1.001 170 R CA -1.035 55.142 56.100 0.128 0.000 1.027 170 R CB 1.297 31.639 30.300 0.071 0.000 1.096 170 R HN 0.233 nan 8.270 nan 0.000 0.502 171 I N 2.349 122.742 120.570 -0.296 0.000 2.396 171 I HA 0.077 4.247 4.170 -0.000 0.000 0.289 171 I C 0.600 176.494 176.117 -0.371 0.000 1.056 171 I CA 0.191 61.132 61.300 -0.599 0.000 1.365 171 I CB 0.541 38.261 38.000 -0.466 0.000 1.407 171 I HN 0.553 nan 8.210 nan 0.000 0.509 172 R N 5.539 125.758 120.500 -0.468 0.000 2.119 172 R HA 0.289 4.629 4.340 -0.000 0.000 0.202 172 R C 0.184 176.234 176.300 -0.418 0.000 1.114 172 R CA 0.274 56.057 56.100 -0.528 0.000 1.089 172 R CB -0.213 29.411 30.300 -1.126 0.000 1.000 172 R HN 0.520 nan 8.270 nan 0.000 0.487 173 K N -0.044 120.135 120.400 -0.368 0.000 2.371 173 K HA 0.471 4.791 4.320 -0.000 0.000 0.251 173 K C -0.592 175.996 176.600 -0.020 0.000 0.934 173 K CA 0.092 56.333 56.287 -0.078 0.000 0.798 173 K CB 2.073 34.648 32.500 0.125 0.000 1.204 173 K HN 0.277 nan 8.250 nan 0.000 0.427 174 G N 2.693 111.482 108.800 -0.019 0.000 2.331 174 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.479 174 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.479 174 G C -2.433 172.402 174.900 -0.108 0.000 1.262 174 G CA -0.380 44.681 45.100 -0.066 0.000 1.029 174 G HN 0.465 nan 8.290 nan 0.000 0.487 175 P HA 0.372 nan 4.420 nan 0.000 0.245 175 P C 0.948 178.110 177.300 -0.231 0.000 1.199 175 P CA 1.193 64.140 63.100 -0.255 0.000 0.807 175 P CB 0.226 31.645 31.700 -0.468 0.000 1.002 176 A N 3.188 125.886 122.820 -0.204 0.000 2.548 176 A HA 0.165 4.485 4.320 -0.000 0.000 0.247 176 A C -1.026 176.543 177.584 -0.024 0.000 1.067 176 A CA -0.579 51.431 52.037 -0.045 0.000 0.757 176 A CB -0.252 18.752 19.000 0.006 0.000 0.996 176 A HN 0.163 nan 8.150 nan 0.000 0.504 177 P HA 0.067 nan 4.420 nan 0.000 0.232 177 P C -0.322 177.204 177.300 0.378 0.000 1.170 177 P CA 0.862 64.019 63.100 0.095 0.000 0.824 177 P CB 0.369 32.052 31.700 -0.028 0.000 0.896 178 Y N -0.097 120.214 120.300 0.019 0.000 2.630 178 Y HA 0.405 4.955 4.550 -0.000 0.000 0.337 178 Y C 0.922 176.851 175.900 0.048 0.000 1.051 178 Y CA -2.393 55.725 58.100 0.030 0.000 1.121 178 Y CB 0.361 38.852 38.460 0.050 0.000 1.299 178 Y HN -0.212 nan 8.280 nan 0.000 0.498 179 N N 1.059 119.884 118.700 0.208 0.000 2.498 179 N HA 0.295 5.035 4.740 -0.000 0.000 0.287 179 N C -0.332 175.343 175.510 0.275 0.000 1.097 179 N CA -0.541 52.628 53.050 0.198 0.000 0.973 179 N CB 1.142 39.700 38.487 0.119 0.000 1.153 179 N HN 0.514 nan 8.380 nan 0.000 0.472 180 L N 0.562 122.009 121.223 0.373 0.000 2.621 180 L HA -0.162 4.177 4.340 -0.000 0.000 0.313 180 L C 1.312 178.289 176.870 0.178 0.000 1.277 180 L CA 0.818 55.805 54.840 0.245 0.000 0.857 180 L CB 0.091 42.256 42.059 0.177 0.000 1.093 180 L HN 0.490 nan 8.230 nan 0.000 0.527 181 E N 1.544 121.822 120.200 0.130 0.000 2.344 181 E HA 0.218 4.568 4.350 -0.000 0.000 0.270 181 E C -1.152 175.526 176.600 0.129 0.000 1.021 181 E CA -0.588 55.879 56.400 0.112 0.000 0.887 181 E CB 0.989 30.733 29.700 0.073 0.000 0.997 181 E HN 0.295 nan 8.360 nan 0.000 0.429 182 V N 8.043 128.033 119.914 0.126 0.000 2.350 182 V HA 0.276 4.396 4.120 -0.000 0.000 0.276 182 V C -1.578 174.591 176.094 0.125 0.000 1.028 182 V CA -1.404 60.990 62.300 0.156 0.000 0.860 182 V CB 0.721 32.626 31.823 0.137 0.000 0.990 182 V HN 0.765 nan 8.190 nan 0.000 0.453 183 P HA 0.236 nan 4.420 nan 0.000 0.275 183 P C -0.374 176.915 177.300 -0.018 0.000 1.266 183 P CA -0.261 62.953 63.100 0.190 0.000 0.793 183 P CB 0.593 32.519 31.700 0.377 0.000 1.074 184 T N 1.323 115.858 114.554 -0.031 0.000 2.743 184 T HA 0.455 4.805 4.350 -0.000 0.000 0.292 184 T C -0.108 174.483 174.700 -0.180 0.000 0.972 184 T CA -0.026 61.941 62.100 -0.222 0.000 0.967 184 T CB -0.115 68.695 68.868 -0.097 0.000 0.926 184 T HN 0.395 nan 8.240 nan 0.000 0.459 185 Y N 1.116 121.352 120.300 -0.107 0.000 3.345 185 Y HA 0.820 5.370 4.550 -0.000 0.000 0.279 185 Y C -0.210 175.555 175.900 -0.225 0.000 1.980 185 Y CA -1.511 56.467 58.100 -0.202 0.000 0.912 185 Y CB 0.947 39.217 38.460 -0.316 0.000 1.460 185 Y HN 0.539 nan 8.280 nan 0.000 0.605 186 Q N -0.728 119.087 119.800 0.026 0.000 2.837 186 Q HA 0.260 4.600 4.340 -0.000 0.000 0.239 186 Q C -2.502 173.344 176.000 -0.256 0.000 1.001 186 Q CA -0.416 55.333 55.803 -0.090 0.000 0.960 186 Q CB 0.917 29.627 28.738 -0.047 0.000 1.923 186 Q HN 0.607 nan 8.270 nan 0.000 0.471 187 F N 3.061 123.017 119.950 0.010 0.000 2.508 187 F HA 0.201 4.728 4.527 -0.000 0.000 0.329 187 F C 1.190 176.955 175.800 -0.058 0.000 1.198 187 F CA -0.338 57.620 58.000 -0.069 0.000 1.268 187 F CB 0.929 39.892 39.000 -0.062 0.000 1.584 187 F HN 0.413 nan 8.300 nan 0.000 0.570 188 V N -0.101 119.849 119.914 0.060 0.000 3.458 188 V HA 0.549 4.669 4.120 -0.000 0.000 0.318 188 V C 0.725 176.832 176.094 0.021 0.000 1.182 188 V CA 0.641 62.959 62.300 0.030 0.000 1.303 188 V CB -1.429 30.389 31.823 -0.009 0.000 1.073 188 V HN 0.526 nan 8.190 nan 0.000 0.418 189 G N -0.653 108.171 108.800 0.040 0.000 2.548 189 G HA2 0.362 4.322 3.960 -0.000 0.000 0.301 189 G HA3 0.362 4.322 3.960 -0.000 0.000 0.301 189 G C -0.547 174.351 174.900 -0.003 0.000 1.349 189 G CA 0.209 45.313 45.100 0.008 0.000 0.792 189 G HN 0.152 nan 8.290 nan 0.000 0.481 190 D N 0.007 120.398 120.400 -0.016 0.000 2.144 190 D HA -0.002 4.638 4.640 -0.000 0.000 0.207 190 D C 0.738 177.016 176.300 -0.037 0.000 0.970 190 D CA 1.570 55.558 54.000 -0.021 0.000 0.853 190 D CB 0.313 41.108 40.800 -0.009 0.000 1.007 190 D HN 0.581 nan 8.370 nan 0.000 0.469 191 D N -0.219 120.156 120.400 -0.041 0.000 2.673 191 D HA 0.157 4.797 4.640 -0.000 0.000 0.278 191 D C -0.251 175.985 176.300 -0.106 0.000 1.393 191 D CA -0.364 53.598 54.000 -0.064 0.000 0.805 191 D CB 0.193 40.983 40.800 -0.017 0.000 1.110 191 D HN 0.021 nan 8.370 nan 0.000 0.476 192 L N 1.212 122.374 121.223 -0.100 0.000 2.446 192 L HA 0.446 4.786 4.340 -0.000 0.000 0.268 192 L C -1.652 175.150 176.870 -0.113 0.000 0.975 192 L CA -0.953 53.817 54.840 -0.117 0.000 0.848 192 L CB 1.899 43.910 42.059 -0.080 0.000 1.225 192 L HN -0.066 nan 8.230 nan 0.000 0.410 193 V N 6.175 125.971 119.914 -0.196 0.000 2.513 193 V HA 0.729 4.849 4.120 -0.000 0.000 0.299 193 V C -0.979 174.932 176.094 -0.304 0.000 1.035 193 V CA -0.399 61.761 62.300 -0.233 0.000 0.889 193 V CB 2.237 33.848 31.823 -0.354 0.000 0.988 193 V HN 0.496 nan 8.190 nan 0.000 0.440 194 V N 6.788 126.536 119.914 -0.276 0.000 2.483 194 V HA 0.566 4.686 4.120 -0.000 0.000 0.295 194 V C -0.320 175.614 176.094 -0.266 0.000 1.035 194 V CA -0.439 61.709 62.300 -0.253 0.000 0.896 194 V CB 1.855 33.582 31.823 -0.161 0.000 0.986 194 V HN 0.707 nan 8.190 nan 0.000 0.447 195 V N 3.554 123.274 119.914 -0.325 0.000 2.495 195 V HA 1.031 5.151 4.120 -0.000 0.000 0.298 195 V C 0.464 176.401 176.094 -0.262 0.000 1.031 195 V CA 0.380 62.499 62.300 -0.300 0.000 0.871 195 V CB 1.027 32.529 31.823 -0.534 0.000 0.988 195 V HN 1.310 nan 8.190 nan 0.000 0.432 196 G N 0.000 108.775 108.800 -0.042 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 45.174 45.100 0.123 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925