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 2oqr_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATSVLIVEDE ESLADPLAFL LRKEGFEATV VTDGPAALAE FDRAGADIVL DATA SEQUENCE LDLMLPGMSG TDVCKQLRAR SSVPVIMVTA RDSEIDKVVG LELGADDYVT DATA SEQUENCE KPYSARELIA RIRAVLRRGG DDDSEMSDGV LESGPVRMDV ERHVVSVNGD DATA SEQUENCE TITLPLKEFD LLEYLMRNSG RVLTRGQLID RVWGADYVGD TKTLDVHVKR DATA SEQUENCE LRSKIEADPA NPVHLVTVRG LGYKLE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.565 177.584 -0.032 0.000 1.274 1 A CA 0.000 51.992 52.037 -0.075 0.000 0.836 1 A CB 0.000 18.938 19.000 -0.103 0.000 0.831 2 T N 1.741 116.276 114.554 -0.032 0.000 2.908 2 T HA 0.374 4.725 4.350 0.002 0.000 0.301 2 T C 0.546 175.343 174.700 0.163 0.000 1.019 2 T CA 1.323 63.476 62.100 0.089 0.000 1.152 2 T CB 0.278 69.257 68.868 0.186 0.000 0.966 2 T HN 1.025 nan 8.240 nan 0.000 0.540 3 S N 2.859 118.628 115.700 0.116 0.000 2.442 3 S HA 0.537 5.008 4.470 0.002 0.000 0.297 3 S C -0.509 174.149 174.600 0.098 0.000 1.131 3 S CA -0.806 57.451 58.200 0.095 0.000 1.092 3 S CB 0.450 63.674 63.200 0.040 0.000 0.998 3 S HN 0.453 nan 8.310 nan 0.000 0.478 4 V N 6.151 126.113 119.914 0.080 0.000 2.409 4 V HA 0.479 4.600 4.120 0.002 0.000 0.291 4 V C -0.469 175.648 176.094 0.038 0.000 1.020 4 V CA -0.859 61.464 62.300 0.038 0.000 0.848 4 V CB 1.281 33.084 31.823 -0.033 0.000 0.990 4 V HN 0.800 nan 8.190 nan 0.000 0.430 5 L N 7.103 128.358 121.223 0.053 0.000 2.257 5 L HA 0.587 4.929 4.340 0.002 0.000 0.290 5 L C -0.372 176.517 176.870 0.032 0.000 1.044 5 L CA 0.219 55.093 54.840 0.057 0.000 0.810 5 L CB 0.793 42.917 42.059 0.107 0.000 1.193 5 L HN 0.535 nan 8.230 nan 0.000 0.425 6 I N 6.302 126.884 120.570 0.020 0.000 2.307 6 I HA 0.266 4.437 4.170 0.002 0.000 0.289 6 I C -0.590 175.533 176.117 0.009 0.000 1.021 6 I CA -0.690 60.614 61.300 0.006 0.000 1.224 6 I CB 1.318 39.318 38.000 0.001 0.000 1.376 6 I HN 0.246 nan 8.210 nan 0.000 0.470 7 V N 5.742 125.657 119.914 0.002 0.000 2.304 7 V HA 0.405 4.526 4.120 0.002 0.000 0.269 7 V C -0.221 175.868 176.094 -0.009 0.000 1.036 7 V CA -0.298 62.002 62.300 -0.001 0.000 0.840 7 V CB 0.742 32.562 31.823 -0.006 0.000 1.036 7 V HN 0.677 nan 8.190 nan 0.000 0.466 8 E N 3.250 123.446 120.200 -0.007 0.000 2.307 8 E HA 0.301 4.652 4.350 0.002 0.000 0.280 8 E C -0.055 176.540 176.600 -0.008 0.000 0.900 8 E CA -0.566 55.828 56.400 -0.010 0.000 0.790 8 E CB 1.711 31.405 29.700 -0.010 0.000 1.261 8 E HN 0.587 nan 8.360 nan 0.000 0.405 9 D N 2.782 123.175 120.400 -0.012 0.000 2.355 9 D HA -0.038 4.603 4.640 0.002 0.000 0.218 9 D C -0.393 175.901 176.300 -0.010 0.000 1.004 9 D CA 0.340 54.334 54.000 -0.011 0.000 0.880 9 D CB 0.198 40.990 40.800 -0.013 0.000 0.911 9 D HN 0.430 nan 8.370 nan 0.000 0.528 10 E N 0.739 120.932 120.200 -0.011 0.000 2.028 10 E HA 0.109 4.461 4.350 0.002 0.000 0.266 10 E C 0.272 176.867 176.600 -0.007 0.000 0.962 10 E CA -0.236 56.158 56.400 -0.011 0.000 0.784 10 E CB 1.347 31.039 29.700 -0.013 0.000 1.114 10 E HN 0.227 nan 8.360 nan 0.000 0.414 11 E N 1.727 121.924 120.200 -0.005 0.000 2.171 11 E HA -0.188 4.164 4.350 0.002 0.000 0.197 11 E C 1.074 177.673 176.600 -0.003 0.000 0.997 11 E CA 1.117 57.516 56.400 -0.002 0.000 0.810 11 E CB 0.236 29.935 29.700 -0.001 0.000 0.738 11 E HN 0.259 nan 8.360 nan 0.000 0.467 12 S N -0.156 115.540 115.700 -0.007 0.000 2.522 12 S HA 0.045 4.516 4.470 0.002 0.000 0.227 12 S C 1.636 176.231 174.600 -0.009 0.000 0.986 12 S CA 0.220 58.413 58.200 -0.011 0.000 0.929 12 S CB 0.130 63.322 63.200 -0.014 0.000 0.769 12 S HN 0.256 nan 8.310 nan 0.000 0.529 13 L N 0.376 121.594 121.223 -0.007 0.000 2.202 13 L HA 0.145 4.486 4.340 0.002 0.000 0.205 13 L C 2.670 179.540 176.870 -0.000 0.000 1.083 13 L CA 0.891 55.727 54.840 -0.006 0.000 0.790 13 L CB -0.562 41.490 42.059 -0.010 0.000 0.942 13 L HN 0.301 nan 8.230 nan 0.000 0.452 14 A N -0.064 122.757 122.820 0.002 0.000 1.874 14 A HA -0.169 4.152 4.320 0.002 0.000 0.214 14 A C 1.883 179.481 177.584 0.023 0.000 1.189 14 A CA 1.520 53.562 52.037 0.008 0.000 0.615 14 A CB -0.423 18.581 19.000 0.007 0.000 0.830 14 A HN 0.254 nan 8.150 nan 0.000 0.443 15 D N -0.197 120.218 120.400 0.024 0.000 2.104 15 D HA -0.085 4.556 4.640 0.002 0.000 0.194 15 D C -0.502 175.843 176.300 0.075 0.000 0.994 15 D CA 1.604 55.631 54.000 0.044 0.000 0.830 15 D CB -1.371 39.444 40.800 0.025 0.000 0.959 15 D HN 0.306 nan 8.370 nan 0.000 0.452 16 P HA -0.084 nan 4.420 nan 0.000 0.218 16 P C 1.645 179.018 177.300 0.120 0.000 1.149 16 P CA 0.571 63.713 63.100 0.071 0.000 0.817 16 P CB 0.056 31.766 31.700 0.017 0.000 0.785 17 L N -0.054 121.208 121.223 0.066 0.000 2.027 17 L HA -0.007 4.335 4.340 0.002 0.000 0.206 17 L C 2.238 179.136 176.870 0.047 0.000 1.074 17 L CA 1.965 56.829 54.840 0.040 0.000 0.745 17 L CB -1.631 40.428 42.059 0.001 0.000 0.898 17 L HN -0.116 nan 8.230 nan 0.000 0.433 18 A N -0.788 122.069 122.820 0.062 0.000 1.883 18 A HA -0.281 4.040 4.320 0.002 0.000 0.217 18 A C 2.302 179.941 177.584 0.090 0.000 1.186 18 A CA 1.920 53.992 52.037 0.059 0.000 0.624 18 A CB -1.287 17.751 19.000 0.064 0.000 0.822 18 A HN 0.543 nan 8.150 nan 0.000 0.444 19 F N 0.406 120.359 119.950 0.005 0.000 2.065 19 F HA -0.213 4.315 4.527 0.002 0.000 0.298 19 F C 2.038 177.851 175.800 0.021 0.000 1.112 19 F CA 1.976 59.984 58.000 0.013 0.000 1.212 19 F CB -0.258 38.748 39.000 0.009 0.000 0.975 19 F HN 0.160 nan 8.300 nan 0.000 0.476 20 L N -0.449 120.845 121.223 0.119 0.000 2.027 20 L HA -0.235 4.106 4.340 0.002 0.000 0.206 20 L C 2.529 179.384 176.870 -0.024 0.000 1.074 20 L CA 1.312 56.173 54.840 0.036 0.000 0.745 20 L CB -0.718 41.396 42.059 0.092 0.000 0.898 20 L HN 0.254 nan 8.230 nan 0.000 0.433 21 L N -0.580 120.630 121.223 -0.023 0.000 2.021 21 L HA -0.305 4.036 4.340 0.002 0.000 0.215 21 L C 2.810 179.751 176.870 0.118 0.000 1.074 21 L CA 1.589 56.430 54.840 0.002 0.000 0.760 21 L CB -0.483 41.524 42.059 -0.087 0.000 0.889 21 L HN 0.241 nan 8.230 nan 0.000 0.433 22 R N 0.248 120.740 120.500 -0.012 0.000 2.075 22 R HA -0.194 4.147 4.340 0.002 0.000 0.232 22 R C 2.268 178.506 176.300 -0.103 0.000 1.126 22 R CA 1.645 57.717 56.100 -0.047 0.000 0.963 22 R CB -0.236 29.996 30.300 -0.113 0.000 0.858 22 R HN 0.312 nan 8.270 nan 0.000 0.435 23 K N 0.729 120.995 120.400 -0.222 0.000 2.362 23 K HA -0.080 4.241 4.320 0.002 0.000 0.200 23 K C 1.012 177.574 176.600 -0.062 0.000 1.046 23 K CA 1.352 57.516 56.287 -0.205 0.000 0.952 23 K CB 0.329 32.628 32.500 -0.336 0.000 0.753 23 K HN -0.025 nan 8.250 nan 0.000 0.466 24 E N -0.004 120.215 120.200 0.031 0.000 2.476 24 E HA 0.122 4.473 4.350 0.002 0.000 0.196 24 E C 0.617 177.231 176.600 0.024 0.000 1.029 24 E CA 0.540 57.001 56.400 0.102 0.000 0.896 24 E CB 0.863 30.713 29.700 0.250 0.000 1.012 24 E HN 0.564 nan 8.360 nan 0.000 0.475 25 G N 1.026 109.818 108.800 -0.014 0.000 2.157 25 G HA2 -0.256 3.705 3.960 0.002 0.000 0.239 25 G HA3 -0.256 3.705 3.960 0.002 0.000 0.239 25 G C 0.022 174.793 174.900 -0.215 0.000 0.982 25 G CA -0.243 44.772 45.100 -0.141 0.000 0.650 25 G HN 0.177 nan 8.290 nan 0.000 0.527 26 F N 1.323 121.249 119.950 -0.040 0.000 2.378 26 F HA 0.571 5.099 4.527 0.002 0.000 0.325 26 F C 1.007 176.788 175.800 -0.032 0.000 1.097 26 F CA -0.685 57.297 58.000 -0.030 0.000 1.079 26 F CB 0.791 39.778 39.000 -0.023 0.000 1.240 26 F HN 0.072 nan 8.300 nan 0.000 0.519 27 E N 1.018 121.323 120.200 0.175 0.000 2.301 27 E HA 0.626 4.977 4.350 0.002 0.000 0.275 27 E C -0.933 175.726 176.600 0.100 0.000 1.030 27 E CA -0.777 55.680 56.400 0.095 0.000 0.852 27 E CB 1.463 31.195 29.700 0.054 0.000 1.060 27 E HN 0.588 nan 8.360 nan 0.000 0.401 28 A N 2.388 125.244 122.820 0.060 0.000 2.374 28 A HA 0.581 4.902 4.320 0.002 0.000 0.305 28 A C -0.750 176.853 177.584 0.032 0.000 1.053 28 A CA -0.673 51.387 52.037 0.039 0.000 0.726 28 A CB 1.717 20.732 19.000 0.025 0.000 1.229 28 A HN 0.482 nan 8.150 nan 0.000 0.431 29 T N 1.608 116.180 114.554 0.030 0.000 2.848 29 T HA 0.535 4.886 4.350 0.002 0.000 0.285 29 T C -0.666 174.050 174.700 0.027 0.000 0.995 29 T CA -0.375 61.742 62.100 0.028 0.000 0.970 29 T CB 1.421 70.305 68.868 0.028 0.000 0.976 29 T HN 0.493 nan 8.240 nan 0.000 0.441 30 V N 4.268 124.197 119.914 0.025 0.000 2.394 30 V HA 0.701 4.822 4.120 0.002 0.000 0.282 30 V C 0.182 176.288 176.094 0.020 0.000 1.031 30 V CA -0.629 61.684 62.300 0.021 0.000 0.881 30 V CB 1.321 33.157 31.823 0.021 0.000 0.982 30 V HN 0.807 nan 8.190 nan 0.000 0.451 31 V N 1.903 121.828 119.914 0.018 0.000 3.001 31 V HA 0.744 4.865 4.120 0.002 0.000 0.314 31 V C 0.480 176.580 176.094 0.010 0.000 1.099 31 V CA 0.081 62.391 62.300 0.017 0.000 0.989 31 V CB 1.917 33.754 31.823 0.023 0.000 1.040 31 V HN 0.841 nan 8.190 nan 0.000 0.434 32 T N -1.846 112.713 114.554 0.007 0.000 3.044 32 T HA 0.424 4.776 4.350 0.002 0.000 0.260 32 T C 0.004 174.703 174.700 -0.002 0.000 1.019 32 T CA 0.685 62.785 62.100 0.002 0.000 0.921 32 T CB -0.724 68.145 68.868 0.001 0.000 1.053 32 T HN 1.146 nan 8.240 nan 0.000 0.533 33 D N -1.554 118.846 120.400 -0.000 0.000 2.665 33 D HA 0.500 5.142 4.640 0.002 0.000 0.287 33 D C 1.254 177.552 176.300 -0.003 0.000 1.266 33 D CA -0.403 53.595 54.000 -0.004 0.000 0.830 33 D CB 0.499 41.297 40.800 -0.004 0.000 1.356 33 D HN -0.083 nan 8.370 nan 0.000 0.437 34 G N -0.609 108.186 108.800 -0.008 0.000 2.433 34 G HA2 -0.061 3.900 3.960 0.002 0.000 0.216 34 G HA3 -0.061 3.900 3.960 0.002 0.000 0.216 34 G C -0.914 173.984 174.900 -0.003 0.000 1.186 34 G CA 0.922 46.015 45.100 -0.011 0.000 0.779 34 G HN 0.487 nan 8.290 nan 0.000 0.543 35 P HA -0.122 nan 4.420 nan 0.000 0.216 35 P C 2.157 179.466 177.300 0.015 0.000 1.154 35 P CA 2.214 65.318 63.100 0.006 0.000 0.865 35 P CB -0.172 31.530 31.700 0.004 0.000 0.789 36 A N -0.531 122.298 122.820 0.014 0.000 1.969 36 A HA -0.035 4.286 4.320 0.002 0.000 0.218 36 A C 2.280 179.884 177.584 0.034 0.000 1.169 36 A CA 1.820 53.869 52.037 0.021 0.000 0.635 36 A CB -1.458 17.551 19.000 0.016 0.000 0.810 36 A HN 0.198 nan 8.150 nan 0.000 0.445 37 A N -0.013 122.825 122.820 0.030 0.000 1.873 37 A HA -0.016 4.306 4.320 0.002 0.000 0.215 37 A C 2.127 179.757 177.584 0.077 0.000 1.186 37 A CA 1.454 53.518 52.037 0.045 0.000 0.616 37 A CB -0.587 18.423 19.000 0.016 0.000 0.823 37 A HN 0.459 nan 8.150 nan 0.000 0.442 38 L N -0.862 120.392 121.223 0.051 0.000 2.141 38 L HA -0.131 4.210 4.340 0.002 0.000 0.209 38 L C 3.037 179.971 176.870 0.107 0.000 1.094 38 L CA 0.889 55.771 54.840 0.071 0.000 0.763 38 L CB -0.540 41.535 42.059 0.027 0.000 0.908 38 L HN 0.438 nan 8.230 nan 0.000 0.437 39 A N 0.052 122.915 122.820 0.072 0.000 1.930 39 A HA -0.226 4.096 4.320 0.002 0.000 0.217 39 A C 2.214 179.839 177.584 0.068 0.000 1.175 39 A CA 1.835 53.908 52.037 0.060 0.000 0.627 39 A CB -0.332 18.690 19.000 0.037 0.000 0.815 39 A HN 0.374 nan 8.150 nan 0.000 0.443 40 E N -0.857 119.390 120.200 0.079 0.000 2.076 40 E HA -0.102 4.249 4.350 0.002 0.000 0.190 40 E C 1.640 178.286 176.600 0.076 0.000 0.979 40 E CA 1.081 57.519 56.400 0.063 0.000 0.807 40 E CB -0.517 29.219 29.700 0.059 0.000 0.761 40 E HN 0.490 nan 8.360 nan 0.000 0.454 41 F N 1.457 121.407 119.950 0.001 0.000 2.091 41 F HA -0.247 4.282 4.527 0.002 0.000 0.299 41 F C 1.707 177.508 175.800 0.001 0.000 1.103 41 F CA 2.248 60.249 58.000 0.001 0.000 1.228 41 F CB -0.220 38.779 39.000 -0.000 0.000 0.984 41 F HN 0.062 nan 8.300 nan 0.000 0.477 42 D N -0.300 120.195 120.400 0.158 0.000 2.144 42 D HA -0.172 4.469 4.640 0.002 0.000 0.199 42 D C 2.386 178.665 176.300 -0.036 0.000 0.984 42 D CA 0.918 54.953 54.000 0.058 0.000 0.834 42 D CB -0.412 40.444 40.800 0.093 0.000 0.955 42 D HN 0.312 nan 8.370 nan 0.000 0.465 43 R N 0.154 120.638 120.500 -0.028 0.000 2.062 43 R HA -0.018 4.323 4.340 0.002 0.000 0.231 43 R C 1.532 177.784 176.300 -0.081 0.000 1.136 43 R CA 1.607 57.684 56.100 -0.039 0.000 0.948 43 R CB 0.070 30.360 30.300 -0.017 0.000 0.845 43 R HN 0.135 nan 8.270 nan 0.000 0.430 44 A N -0.726 122.022 122.820 -0.119 0.000 2.312 44 A HA 0.364 4.685 4.320 0.002 0.000 0.215 44 A C 0.558 178.002 177.584 -0.234 0.000 1.256 44 A CA 0.631 52.588 52.037 -0.133 0.000 0.966 44 A CB 0.617 19.570 19.000 -0.078 0.000 1.053 44 A HN 0.579 nan 8.150 nan 0.000 0.510 45 G N -1.030 107.502 108.800 -0.445 0.000 2.855 45 G HA2 0.419 4.380 3.960 0.002 0.000 0.352 45 G HA3 0.419 4.380 3.960 0.002 0.000 0.352 45 G C -0.142 174.502 174.900 -0.426 0.000 1.415 45 G CA -0.334 44.294 45.100 -0.787 0.000 0.871 45 G HN 2.062 nan 8.290 nan 0.000 0.543 46 A N -0.969 121.681 122.820 -0.284 0.000 2.577 46 A HA 0.727 5.048 4.320 0.002 0.000 0.297 46 A C 0.323 177.974 177.584 0.112 0.000 1.060 46 A CA 0.636 52.694 52.037 0.035 0.000 0.697 46 A CB 1.155 20.271 19.000 0.192 0.000 1.281 46 A HN 0.632 nan 8.150 nan 0.000 0.402 47 D N 0.355 120.808 120.400 0.087 0.000 2.213 47 D HA 0.096 4.738 4.640 0.002 0.000 0.205 47 D C 0.289 176.649 176.300 0.101 0.000 0.961 47 D CA 1.385 55.441 54.000 0.094 0.000 0.853 47 D CB 0.363 41.212 40.800 0.081 0.000 0.967 47 D HN 0.411 nan 8.370 nan 0.000 0.496 48 I N 1.451 122.076 120.570 0.093 0.000 2.545 48 I HA 0.258 4.430 4.170 0.002 0.000 0.292 48 I C -0.378 175.776 176.117 0.062 0.000 1.040 48 I CA -0.824 60.513 61.300 0.061 0.000 1.068 48 I CB 2.232 40.246 38.000 0.024 0.000 1.251 48 I HN -0.371 nan 8.210 nan 0.000 0.424 49 V N 6.551 126.491 119.914 0.043 0.000 2.487 49 V HA 0.471 4.592 4.120 0.002 0.000 0.298 49 V C -0.102 175.990 176.094 -0.004 0.000 1.028 49 V CA -0.579 61.739 62.300 0.029 0.000 0.860 49 V CB 2.305 34.139 31.823 0.018 0.000 0.991 49 V HN 0.427 nan 8.190 nan 0.000 0.427 50 L N 5.995 127.213 121.223 -0.010 0.000 2.276 50 L HA 0.573 4.914 4.340 0.002 0.000 0.286 50 L C -0.821 176.035 176.870 -0.022 0.000 1.024 50 L CA -0.501 54.325 54.840 -0.023 0.000 0.826 50 L CB 1.456 43.497 42.059 -0.030 0.000 1.211 50 L HN 0.436 nan 8.230 nan 0.000 0.422 51 L N 3.598 124.803 121.223 -0.029 0.000 2.345 51 L HA 0.419 4.761 4.340 0.002 0.000 0.274 51 L C -0.305 176.543 176.870 -0.037 0.000 0.999 51 L CA -0.281 54.539 54.840 -0.033 0.000 0.849 51 L CB 1.304 43.337 42.059 -0.042 0.000 1.220 51 L HN 0.381 nan 8.230 nan 0.000 0.422 52 D N 3.749 124.129 120.400 -0.033 0.000 2.472 52 D HA -0.077 4.564 4.640 0.002 0.000 0.248 52 D C 1.117 177.391 176.300 -0.043 0.000 1.174 52 D CA 0.526 54.504 54.000 -0.037 0.000 0.883 52 D CB 0.797 41.579 40.800 -0.029 0.000 1.149 52 D HN 0.699 nan 8.370 nan 0.000 0.488 53 L N 3.267 124.458 121.223 -0.053 0.000 2.217 53 L HA -0.014 4.328 4.340 0.002 0.000 0.211 53 L C 0.910 177.746 176.870 -0.056 0.000 1.107 53 L CA 0.713 55.517 54.840 -0.061 0.000 0.783 53 L CB 0.023 42.034 42.059 -0.080 0.000 0.919 53 L HN 0.491 nan 8.230 nan 0.000 0.442 54 M N 0.544 120.113 119.600 -0.051 0.000 2.125 54 M HA 0.422 4.903 4.480 0.002 0.000 0.321 54 M C -1.501 174.778 176.300 -0.035 0.000 0.983 54 M CA -0.281 54.993 55.300 -0.044 0.000 0.934 54 M CB 1.313 33.885 32.600 -0.046 0.000 1.542 54 M HN -0.209 nan 8.290 nan 0.000 0.424 55 L N 6.433 127.637 121.223 -0.031 0.000 2.333 55 L HA 0.801 5.143 4.340 0.002 0.000 0.263 55 L C -2.192 174.665 176.870 -0.021 0.000 1.014 55 L CA -1.899 52.927 54.840 -0.024 0.000 0.820 55 L CB 1.885 43.930 42.059 -0.023 0.000 1.352 55 L HN 0.551 nan 8.230 nan 0.000 0.421 56 P HA 0.406 nan 4.420 nan 0.000 0.281 56 P C 0.294 177.585 177.300 -0.014 0.000 1.252 56 P CA 0.368 63.459 63.100 -0.015 0.000 0.778 56 P CB 1.238 32.931 31.700 -0.012 0.000 0.895 57 G N 3.394 112.186 108.800 -0.014 0.000 2.596 57 G HA2 -0.281 3.681 3.960 0.002 0.000 0.258 57 G HA3 -0.281 3.681 3.960 0.002 0.000 0.258 57 G C -0.041 174.850 174.900 -0.015 0.000 1.207 57 G CA 0.012 45.104 45.100 -0.013 0.000 0.954 57 G HN 0.717 nan 8.290 nan 0.000 0.551 58 M N 2.631 122.222 119.600 -0.015 0.000 2.327 58 M HA 0.421 4.902 4.480 0.002 0.000 0.353 58 M C 1.324 177.611 176.300 -0.022 0.000 1.539 58 M CA 0.604 55.893 55.300 -0.018 0.000 1.039 58 M CB 0.148 32.737 32.600 -0.017 0.000 1.967 58 M HN 1.164 nan 8.290 nan 0.000 0.459 59 S N 3.742 119.427 115.700 -0.025 0.000 2.579 59 S HA 0.254 4.725 4.470 0.002 0.000 0.275 59 S C 1.208 175.788 174.600 -0.035 0.000 1.345 59 S CA -0.411 57.771 58.200 -0.030 0.000 1.031 59 S CB 1.248 64.430 63.200 -0.031 0.000 0.892 59 S HN 0.901 nan 8.310 nan 0.000 0.529 60 G N 1.287 110.064 108.800 -0.039 0.000 2.450 60 G HA2 -0.154 3.807 3.960 0.002 0.000 0.220 60 G HA3 -0.154 3.807 3.960 0.002 0.000 0.220 60 G C 1.232 176.103 174.900 -0.048 0.000 1.130 60 G CA 1.128 46.201 45.100 -0.044 0.000 0.760 60 G HN 0.749 nan 8.290 nan 0.000 0.557 61 T N 0.824 115.350 114.554 -0.047 0.000 2.720 61 T HA -0.094 4.257 4.350 0.002 0.000 0.268 61 T C 2.019 176.692 174.700 -0.045 0.000 1.037 61 T CA 1.580 63.652 62.100 -0.046 0.000 1.144 61 T CB -0.243 68.600 68.868 -0.042 0.000 0.864 61 T HN 0.187 nan 8.240 nan 0.000 0.444 62 D N 0.491 120.866 120.400 -0.040 0.000 2.123 62 D HA -0.013 4.628 4.640 0.002 0.000 0.200 62 D C 2.271 178.542 176.300 -0.048 0.000 0.976 62 D CA 0.455 54.432 54.000 -0.039 0.000 0.831 62 D CB -0.526 40.255 40.800 -0.032 0.000 0.974 62 D HN 0.172 nan 8.370 nan 0.000 0.469 63 V N 0.570 120.454 119.914 -0.049 0.000 2.282 63 V HA -0.304 3.817 4.120 0.002 0.000 0.249 63 V C 2.734 178.776 176.094 -0.085 0.000 1.057 63 V CA 1.569 63.832 62.300 -0.062 0.000 1.032 63 V CB -0.595 31.195 31.823 -0.054 0.000 0.645 63 V HN 0.359 nan 8.190 nan 0.000 0.447 64 C N 0.155 119.409 119.300 -0.077 0.000 2.413 64 C HA -0.183 4.278 4.460 0.002 0.000 0.276 64 C C 2.875 177.809 174.990 -0.092 0.000 1.236 64 C CA 1.527 60.492 59.018 -0.087 0.000 1.735 64 C CB -1.024 26.675 27.740 -0.069 0.000 2.031 64 C HN 0.561 nan 8.230 nan 0.000 0.474 65 K N -0.249 120.108 120.400 -0.072 0.000 2.097 65 K HA -0.162 4.159 4.320 0.002 0.000 0.206 65 K C 2.280 178.835 176.600 -0.075 0.000 1.049 65 K CA 1.493 57.742 56.287 -0.064 0.000 0.933 65 K CB -0.294 32.178 32.500 -0.047 0.000 0.717 65 K HN 0.659 nan 8.250 nan 0.000 0.442 66 Q N 0.592 120.343 119.800 -0.081 0.000 2.123 66 Q HA -0.064 4.277 4.340 0.002 0.000 0.199 66 Q C 2.238 178.151 176.000 -0.144 0.000 0.966 66 Q CA 0.926 56.677 55.803 -0.087 0.000 0.845 66 Q CB -0.034 28.663 28.738 -0.068 0.000 0.907 66 Q HN 0.307 nan 8.270 nan 0.000 0.439 67 L N 0.177 121.271 121.223 -0.215 0.000 2.017 67 L HA -0.190 4.151 4.340 0.002 0.000 0.208 67 L C 2.599 179.273 176.870 -0.326 0.000 1.073 67 L CA 1.013 55.609 54.840 -0.406 0.000 0.745 67 L CB -0.359 41.430 42.059 -0.449 0.000 0.894 67 L HN 0.111 nan 8.230 nan 0.000 0.432 68 R N 0.830 121.214 120.500 -0.194 0.000 2.096 68 R HA -0.128 4.213 4.340 0.002 0.000 0.235 68 R C 2.171 178.422 176.300 -0.082 0.000 1.127 68 R CA 1.651 57.678 56.100 -0.121 0.000 0.968 68 R CB -0.779 29.472 30.300 -0.082 0.000 0.861 68 R HN 0.328 nan 8.270 nan 0.000 0.440 69 A N 0.309 123.084 122.820 -0.076 0.000 1.978 69 A HA -0.182 4.140 4.320 0.002 0.000 0.220 69 A C 2.181 179.750 177.584 -0.025 0.000 1.170 69 A CA 1.742 53.753 52.037 -0.043 0.000 0.636 69 A CB -0.425 18.552 19.000 -0.038 0.000 0.810 69 A HN 0.392 nan 8.150 nan 0.000 0.448 70 R N -1.301 119.173 120.500 -0.043 0.000 2.073 70 R HA 0.099 4.440 4.340 0.002 0.000 0.229 70 R C 0.511 176.862 176.300 0.085 0.000 1.120 70 R CA 1.142 57.261 56.100 0.032 0.000 0.967 70 R CB -0.034 30.300 30.300 0.056 0.000 0.862 70 R HN 0.394 nan 8.270 nan 0.000 0.436 71 S N -1.467 114.265 115.700 0.054 0.000 2.533 71 S HA 0.121 4.592 4.470 0.002 0.000 0.271 71 S C 0.224 174.851 174.600 0.046 0.000 1.143 71 S CA -0.703 57.556 58.200 0.097 0.000 0.891 71 S CB 1.732 65.073 63.200 0.235 0.000 1.105 71 S HN 0.202 nan 8.310 nan 0.000 0.468 72 S N 2.815 118.540 115.700 0.042 0.000 2.603 72 S HA 0.049 4.520 4.470 0.002 0.000 0.220 72 S C 1.458 176.082 174.600 0.040 0.000 0.967 72 S CA 0.595 58.811 58.200 0.026 0.000 0.920 72 S CB -0.167 63.044 63.200 0.019 0.000 0.773 72 S HN 0.493 nan 8.310 nan 0.000 0.529 73 V N 2.165 122.120 119.914 0.069 0.000 2.302 73 V HA 0.071 4.192 4.120 0.002 0.000 0.243 73 V C -1.524 174.618 176.094 0.079 0.000 1.036 73 V CA 0.498 62.841 62.300 0.072 0.000 1.020 73 V CB -1.739 30.132 31.823 0.079 0.000 0.657 73 V HN 0.401 nan 8.190 nan 0.000 0.453 74 P HA 0.084 nan 4.420 nan 0.000 0.265 74 P C -0.559 176.774 177.300 0.054 0.000 1.193 74 P CA 0.396 63.565 63.100 0.114 0.000 0.765 74 P CB 0.339 32.140 31.700 0.168 0.000 0.823 75 V N 5.252 125.195 119.914 0.048 0.000 2.470 75 V HA 0.115 4.236 4.120 0.002 0.000 0.276 75 V C 0.652 176.753 176.094 0.012 0.000 1.040 75 V CA 0.269 62.584 62.300 0.024 0.000 1.008 75 V CB -0.127 31.711 31.823 0.024 0.000 0.990 75 V HN 0.372 nan 8.190 nan 0.000 0.477 76 I N 6.599 127.164 120.570 -0.008 0.000 2.382 76 I HA 0.442 4.614 4.170 0.002 0.000 0.286 76 I C -0.225 175.877 176.117 -0.025 0.000 1.002 76 I CA -0.204 61.081 61.300 -0.024 0.000 1.135 76 I CB 1.476 39.447 38.000 -0.048 0.000 1.288 76 I HN 0.455 nan 8.210 nan 0.000 0.448 77 M N 7.295 126.880 119.600 -0.025 0.000 2.114 77 M HA 0.401 4.883 4.480 0.002 0.000 0.332 77 M C -0.398 175.881 176.300 -0.035 0.000 1.014 77 M CA -1.000 54.283 55.300 -0.028 0.000 0.956 77 M CB 1.849 34.434 32.600 -0.026 0.000 1.551 77 M HN 0.352 nan 8.290 nan 0.000 0.427 78 V N 0.882 120.772 119.914 -0.040 0.000 2.509 78 V HA 0.825 4.946 4.120 0.002 0.000 0.284 78 V C 0.062 176.126 176.094 -0.050 0.000 1.047 78 V CA -0.364 61.907 62.300 -0.048 0.000 0.952 78 V CB 0.983 32.773 31.823 -0.055 0.000 0.988 78 V HN 0.923 nan 8.190 nan 0.000 0.469 79 T N 1.387 115.910 114.554 -0.052 0.000 2.876 79 T HA 0.893 5.245 4.350 0.002 0.000 0.289 79 T C -0.455 174.208 174.700 -0.061 0.000 1.014 79 T CA -0.088 61.981 62.100 -0.051 0.000 0.986 79 T CB 1.646 70.490 68.868 -0.040 0.000 1.021 79 T HN 2.038 nan 8.240 nan 0.000 0.458 80 A N 2.872 125.651 122.820 -0.068 0.000 2.517 80 A HA 0.715 5.036 4.320 0.002 0.000 0.297 80 A C -0.191 177.352 177.584 -0.068 0.000 1.050 80 A CA -1.132 50.857 52.037 -0.080 0.000 0.694 80 A CB 1.292 20.219 19.000 -0.122 0.000 1.277 80 A HN 0.916 nan 8.150 nan 0.000 0.400 81 R N 1.146 121.613 120.500 -0.056 0.000 2.784 81 R HA 0.119 4.460 4.340 0.002 0.000 0.266 81 R C 0.035 176.304 176.300 -0.051 0.000 1.044 81 R CA -0.366 55.707 56.100 -0.044 0.000 1.151 81 R CB 0.493 30.770 30.300 -0.037 0.000 1.037 81 R HN 0.749 nan 8.270 nan 0.000 0.478 82 D N 0.674 121.057 120.400 -0.028 0.000 2.133 82 D HA -0.207 4.434 4.640 0.002 0.000 0.192 82 D C 1.845 178.129 176.300 -0.027 0.000 1.001 82 D CA 2.358 56.351 54.000 -0.011 0.000 0.844 82 D CB -0.279 40.524 40.800 0.006 0.000 0.944 82 D HN 0.585 nan 8.370 nan 0.000 0.447 83 S N 0.153 115.832 115.700 -0.034 0.000 2.423 83 S HA -0.103 4.368 4.470 0.002 0.000 0.231 83 S C 1.798 176.369 174.600 -0.048 0.000 1.014 83 S CA 0.697 58.874 58.200 -0.038 0.000 0.965 83 S CB -0.213 62.963 63.200 -0.039 0.000 0.785 83 S HN 0.314 nan 8.310 nan 0.000 0.495 84 E N 0.603 120.768 120.200 -0.059 0.000 2.076 84 E HA 0.050 4.401 4.350 0.002 0.000 0.190 84 E C 1.921 178.463 176.600 -0.097 0.000 0.979 84 E CA 0.827 57.185 56.400 -0.069 0.000 0.807 84 E CB -0.245 29.414 29.700 -0.068 0.000 0.761 84 E HN 0.471 nan 8.360 nan 0.000 0.454 85 I N 1.943 122.428 120.570 -0.141 0.000 2.394 85 I HA -0.215 3.957 4.170 0.002 0.000 0.251 85 I C 1.349 177.377 176.117 -0.148 0.000 1.136 85 I CA 1.432 62.592 61.300 -0.234 0.000 1.425 85 I CB -0.121 37.588 38.000 -0.485 0.000 1.079 85 I HN -0.049 nan 8.210 nan 0.000 0.425 86 D N 0.681 121.042 120.400 -0.066 0.000 2.117 86 D HA -0.181 4.460 4.640 0.002 0.000 0.197 86 D C 2.171 178.456 176.300 -0.024 0.000 0.987 86 D CA 1.204 55.199 54.000 -0.008 0.000 0.829 86 D CB -0.147 40.653 40.800 -0.001 0.000 0.961 86 D HN 0.387 nan 8.370 nan 0.000 0.460 87 K N 0.372 120.748 120.400 -0.039 0.000 2.057 87 K HA -0.060 4.261 4.320 0.002 0.000 0.206 87 K C 2.198 178.774 176.600 -0.040 0.000 1.050 87 K CA 0.522 56.787 56.287 -0.036 0.000 0.935 87 K CB -0.048 32.429 32.500 -0.039 0.000 0.715 87 K HN 0.003 nan 8.250 nan 0.000 0.439 88 V N 1.504 121.384 119.914 -0.057 0.000 2.343 88 V HA -0.210 3.911 4.120 0.002 0.000 0.247 88 V C 2.376 178.444 176.094 -0.044 0.000 1.051 88 V CA 1.880 64.145 62.300 -0.059 0.000 1.036 88 V CB -0.492 31.280 31.823 -0.085 0.000 0.654 88 V HN 0.238 nan 8.190 nan 0.000 0.451 89 V N -0.474 119.418 119.914 -0.037 0.000 2.759 89 V HA 0.015 4.136 4.120 0.002 0.000 0.256 89 V C 2.276 178.369 176.094 -0.003 0.000 1.080 89 V CA 1.964 64.261 62.300 -0.006 0.000 1.101 89 V CB -1.446 30.401 31.823 0.042 0.000 0.698 89 V HN 0.394 nan 8.190 nan 0.000 0.477 90 G N 0.739 109.534 108.800 -0.009 0.000 2.414 90 G HA2 -0.118 3.844 3.960 0.002 0.000 0.215 90 G HA3 -0.118 3.844 3.960 0.002 0.000 0.215 90 G C 1.527 176.419 174.900 -0.013 0.000 1.188 90 G CA 1.143 46.237 45.100 -0.010 0.000 0.783 90 G HN 0.512 nan 8.290 nan 0.000 0.537 91 L N 0.137 121.350 121.223 -0.018 0.000 2.093 91 L HA 0.004 4.345 4.340 0.002 0.000 0.208 91 L C 2.918 179.778 176.870 -0.017 0.000 1.085 91 L CA 1.012 55.841 54.840 -0.018 0.000 0.755 91 L CB -0.212 41.833 42.059 -0.022 0.000 0.904 91 L HN 0.177 nan 8.230 nan 0.000 0.435 92 E N -0.183 120.006 120.200 -0.019 0.000 2.140 92 E HA 0.006 4.358 4.350 0.002 0.000 0.191 92 E C 2.137 178.731 176.600 -0.011 0.000 0.973 92 E CA 0.920 57.310 56.400 -0.017 0.000 0.829 92 E CB 0.253 29.940 29.700 -0.022 0.000 0.781 92 E HN 0.483 nan 8.360 nan 0.000 0.466 93 L N -1.038 120.180 121.223 -0.007 0.000 2.672 93 L HA 0.307 4.648 4.340 0.002 0.000 0.236 93 L C 1.294 178.162 176.870 -0.003 0.000 1.092 93 L CA 0.417 55.255 54.840 -0.002 0.000 0.887 93 L CB 0.379 42.441 42.059 0.005 0.000 1.168 93 L HN 0.199 nan 8.230 nan 0.000 0.502 94 G N 1.117 109.914 108.800 -0.005 0.000 2.136 94 G HA2 -0.258 3.704 3.960 0.002 0.000 0.242 94 G HA3 -0.258 3.704 3.960 0.002 0.000 0.242 94 G C 0.364 175.261 174.900 -0.004 0.000 0.989 94 G CA 0.138 45.234 45.100 -0.005 0.000 0.682 94 G HN 0.489 nan 8.290 nan 0.000 0.522 95 A N -0.343 122.477 122.820 -0.000 0.000 2.351 95 A HA 0.612 4.933 4.320 0.002 0.000 0.257 95 A C 1.070 178.653 177.584 -0.002 0.000 1.087 95 A CA 0.497 52.535 52.037 0.001 0.000 0.798 95 A CB 0.441 19.449 19.000 0.014 0.000 1.033 95 A HN 0.221 nan 8.150 nan 0.000 0.488 96 D N -0.579 119.816 120.400 -0.008 0.000 2.305 96 D HA 0.064 4.705 4.640 0.002 0.000 0.206 96 D C -0.531 175.762 176.300 -0.012 0.000 0.974 96 D CA 1.088 55.080 54.000 -0.012 0.000 0.871 96 D CB 0.442 41.231 40.800 -0.018 0.000 0.947 96 D HN 0.662 nan 8.370 nan 0.000 0.516 97 D N -1.429 118.967 120.400 -0.007 0.000 2.685 97 D HA 0.100 4.741 4.640 0.002 0.000 0.236 97 D C -1.919 174.396 176.300 0.025 0.000 1.233 97 D CA -0.648 53.350 54.000 -0.004 0.000 0.760 97 D CB 1.146 41.917 40.800 -0.048 0.000 1.410 97 D HN -0.180 nan 8.370 nan 0.000 0.439 98 Y N 2.705 122.949 120.300 -0.093 0.000 2.377 98 Y HA 0.620 5.171 4.550 0.002 0.000 0.339 98 Y C -1.380 174.432 175.900 -0.147 0.000 1.011 98 Y CA -0.719 57.321 58.100 -0.100 0.000 1.093 98 Y CB 1.397 39.810 38.460 -0.077 0.000 1.201 98 Y HN 0.290 nan 8.280 nan 0.000 0.455 99 V N 5.317 124.778 119.914 -0.756 0.000 2.638 99 V HA 0.558 4.679 4.120 0.002 0.000 0.306 99 V C -0.857 174.789 176.094 -0.746 0.000 1.052 99 V CA -0.292 61.611 62.300 -0.662 0.000 0.885 99 V CB 1.849 33.259 31.823 -0.687 0.000 0.999 99 V HN 0.896 nan 8.190 nan 0.000 0.424 100 T N 6.122 120.434 114.554 -0.403 0.000 2.884 100 T HA 0.346 4.698 4.350 0.002 0.000 0.298 100 T C -0.203 174.432 174.700 -0.108 0.000 0.998 100 T CA 0.017 62.006 62.100 -0.185 0.000 1.124 100 T CB 0.908 69.789 68.868 0.023 0.000 0.931 100 T HN 0.882 nan 8.240 nan 0.000 0.531 101 K N 2.289 122.644 120.400 -0.074 0.000 2.185 101 K HA 0.535 4.856 4.320 0.002 0.000 0.240 101 K C -2.175 174.438 176.600 0.021 0.000 0.983 101 K CA -2.066 54.210 56.287 -0.018 0.000 0.873 101 K CB 0.265 32.731 32.500 -0.057 0.000 1.118 101 K HN 0.301 nan 8.250 nan 0.000 0.441 102 P HA -0.173 nan 4.420 nan 0.000 0.262 102 P C -1.708 175.663 177.300 0.118 0.000 1.151 102 P CA 0.607 63.739 63.100 0.054 0.000 0.757 102 P CB 0.031 31.747 31.700 0.027 0.000 0.754 103 Y N 1.306 121.581 120.300 -0.042 0.000 2.512 103 Y HA 0.400 4.951 4.550 0.003 0.000 0.348 103 Y C 0.252 176.129 175.900 -0.037 0.000 0.990 103 Y CA -1.234 56.840 58.100 -0.043 0.000 1.033 103 Y CB 2.012 40.437 38.460 -0.058 0.000 1.259 103 Y HN 0.368 nan 8.280 nan 0.000 0.461 104 S N 3.693 119.118 115.700 -0.459 0.000 2.546 104 S HA 0.240 4.711 4.470 0.002 0.000 0.290 104 S C 1.099 175.579 174.600 -0.200 0.000 1.262 104 S CA 0.316 58.312 58.200 -0.341 0.000 1.083 104 S CB 0.157 63.099 63.200 -0.430 0.000 0.859 104 S HN 0.950 nan 8.310 nan 0.000 0.495 105 A N 6.378 129.156 122.820 -0.069 0.000 1.908 105 A HA -0.176 4.145 4.320 0.002 0.000 0.218 105 A C 2.152 179.730 177.584 -0.010 0.000 1.181 105 A CA 1.827 53.862 52.037 -0.003 0.000 0.627 105 A CB -0.614 18.387 19.000 0.002 0.000 0.818 105 A HN 1.026 nan 8.150 nan 0.000 0.445 106 R N -0.603 119.869 120.500 -0.046 0.000 2.092 106 R HA -0.106 4.235 4.340 0.002 0.000 0.231 106 R C 1.854 178.142 176.300 -0.020 0.000 1.119 106 R CA 1.678 57.768 56.100 -0.016 0.000 0.970 106 R CB -0.425 29.865 30.300 -0.017 0.000 0.864 106 R HN 0.407 nan 8.270 nan 0.000 0.440 107 E N 1.271 121.412 120.200 -0.098 0.000 2.106 107 E HA -0.154 4.197 4.350 0.002 0.000 0.192 107 E C 1.817 178.448 176.600 0.053 0.000 0.984 107 E CA 0.867 57.208 56.400 -0.098 0.000 0.806 107 E CB -0.177 29.327 29.700 -0.328 0.000 0.750 107 E HN 0.340 nan 8.360 nan 0.000 0.458 108 L N 0.322 121.627 121.223 0.137 0.000 2.093 108 L HA -0.022 4.319 4.340 0.002 0.000 0.208 108 L C 2.124 179.047 176.870 0.089 0.000 1.085 108 L CA 1.490 56.460 54.840 0.217 0.000 0.755 108 L CB -0.412 41.788 42.059 0.236 0.000 0.904 108 L HN 0.256 nan 8.230 nan 0.000 0.435 109 I N -0.499 120.105 120.570 0.057 0.000 2.208 109 I HA -0.322 3.849 4.170 0.002 0.000 0.245 109 I C 2.567 178.700 176.117 0.026 0.000 1.097 109 I CA 1.215 62.537 61.300 0.037 0.000 1.363 109 I CB -0.726 37.297 38.000 0.037 0.000 1.051 109 I HN 0.344 nan 8.210 nan 0.000 0.413 110 A N 0.935 123.769 122.820 0.023 0.000 1.940 110 A HA -0.206 4.115 4.320 0.002 0.000 0.219 110 A C 2.393 179.971 177.584 -0.010 0.000 1.176 110 A CA 1.532 53.567 52.037 -0.003 0.000 0.631 110 A CB -0.538 18.446 19.000 -0.026 0.000 0.814 110 A HN 0.361 nan 8.150 nan 0.000 0.446 111 R N -0.692 119.817 120.500 0.015 0.000 2.090 111 R HA 0.071 4.412 4.340 0.002 0.000 0.228 111 R C 1.961 178.259 176.300 -0.002 0.000 1.110 111 R CA 1.265 57.370 56.100 0.008 0.000 0.973 111 R CB -0.427 29.893 30.300 0.033 0.000 0.869 111 R HN 0.555 nan 8.270 nan 0.000 0.440 112 I N 0.814 121.388 120.570 0.005 0.000 2.163 112 I HA -0.302 3.869 4.170 0.002 0.000 0.243 112 I C 2.344 178.456 176.117 -0.009 0.000 1.085 112 I CA 1.512 62.811 61.300 -0.002 0.000 1.347 112 I CB -0.263 37.740 38.000 0.005 0.000 1.044 112 I HN 0.128 nan 8.210 nan 0.000 0.408 113 R N 0.787 121.279 120.500 -0.013 0.000 2.105 113 R HA -0.148 4.193 4.340 0.002 0.000 0.239 113 R C 2.440 178.719 176.300 -0.037 0.000 1.135 113 R CA 1.461 57.546 56.100 -0.026 0.000 0.967 113 R CB -0.542 29.736 30.300 -0.037 0.000 0.861 113 R HN 0.392 nan 8.270 nan 0.000 0.442 114 A N 0.820 123.618 122.820 -0.037 0.000 1.877 114 A HA -0.111 4.210 4.320 0.002 0.000 0.216 114 A C 2.392 179.961 177.584 -0.025 0.000 1.186 114 A CA 1.401 53.416 52.037 -0.037 0.000 0.620 114 A CB -0.592 18.387 19.000 -0.034 0.000 0.822 114 A HN 0.110 nan 8.150 nan 0.000 0.443 115 V N 0.311 120.213 119.914 -0.020 0.000 2.287 115 V HA -0.284 3.837 4.120 0.002 0.000 0.248 115 V C 2.519 178.605 176.094 -0.013 0.000 1.053 115 V CA 2.072 64.362 62.300 -0.016 0.000 1.027 115 V CB -0.824 30.990 31.823 -0.015 0.000 0.646 115 V HN 0.578 nan 8.190 nan 0.000 0.447 116 L N 0.328 121.542 121.223 -0.014 0.000 2.275 116 L HA -0.111 4.230 4.340 0.002 0.000 0.215 116 L C 2.321 179.185 176.870 -0.011 0.000 1.119 116 L CA 1.389 56.223 54.840 -0.011 0.000 0.790 116 L CB -0.454 41.599 42.059 -0.010 0.000 0.919 116 L HN 0.478 nan 8.230 nan 0.000 0.443 117 R N -0.314 120.177 120.500 -0.016 0.000 2.466 117 R HA 0.213 4.555 4.340 0.002 0.000 0.279 117 R C -0.032 176.265 176.300 -0.006 0.000 0.976 117 R CA -0.562 55.530 56.100 -0.013 0.000 1.081 117 R CB 0.126 30.410 30.300 -0.026 0.000 1.215 117 R HN -0.067 nan 8.270 nan 0.000 0.546 118 R N 0.637 121.134 120.500 -0.006 0.000 3.251 118 R HA -0.143 4.199 4.340 0.002 0.000 0.249 118 R C 0.233 176.535 176.300 0.003 0.000 0.949 118 R CA 0.837 56.936 56.100 -0.001 0.000 0.645 118 R CB -2.280 28.022 30.300 0.003 0.000 1.065 118 R HN 0.637 nan 8.270 nan 0.000 0.452 119 G N -0.311 108.488 108.800 -0.003 0.000 2.484 119 G HA2 0.336 4.297 3.960 0.002 0.000 0.235 119 G HA3 0.336 4.297 3.960 0.002 0.000 0.235 119 G C 1.289 176.198 174.900 0.015 0.000 1.282 119 G CA 0.291 45.394 45.100 0.006 0.000 0.857 119 G HN 1.103 nan 8.290 nan 0.000 0.571 120 G N 0.718 109.544 108.800 0.042 0.000 2.141 120 G HA2 -0.190 3.771 3.960 0.002 0.000 0.242 120 G HA3 -0.190 3.771 3.960 0.002 0.000 0.242 120 G C -0.011 174.918 174.900 0.049 0.000 0.982 120 G CA 0.534 45.664 45.100 0.050 0.000 0.662 120 G HN 1.055 nan 8.290 nan 0.000 0.527 121 D N -0.028 120.400 120.400 0.047 0.000 2.646 121 D HA 0.452 5.093 4.640 0.002 0.000 0.245 121 D C 1.354 177.682 176.300 0.047 0.000 1.099 121 D CA -0.088 53.936 54.000 0.039 0.000 0.849 121 D CB 1.117 41.932 40.800 0.024 0.000 1.448 121 D HN 0.038 nan 8.370 nan 0.000 0.489 122 D N 2.056 122.483 120.400 0.045 0.000 2.178 122 D HA -0.196 4.446 4.640 0.002 0.000 0.201 122 D C 0.281 176.602 176.300 0.035 0.000 0.980 122 D CA 0.895 54.921 54.000 0.044 0.000 0.842 122 D CB 0.115 40.938 40.800 0.039 0.000 0.948 122 D HN 0.410 nan 8.370 nan 0.000 0.472 123 D N 0.224 120.642 120.400 0.029 0.000 2.340 123 D HA 0.063 4.704 4.640 0.002 0.000 0.220 123 D C 0.190 176.504 176.300 0.023 0.000 1.039 123 D CA 0.110 54.124 54.000 0.023 0.000 0.866 123 D CB 0.440 41.252 40.800 0.019 0.000 0.913 123 D HN 0.082 nan 8.370 nan 0.000 0.523 124 S N 0.326 116.042 115.700 0.026 0.000 2.632 124 S HA 0.076 4.547 4.470 0.002 0.000 0.267 124 S C 0.579 175.196 174.600 0.028 0.000 1.276 124 S CA -0.491 57.724 58.200 0.024 0.000 0.998 124 S CB 1.061 64.276 63.200 0.024 0.000 0.953 124 S HN 0.139 nan 8.310 nan 0.000 0.547 125 E N 0.680 120.895 120.200 0.025 0.000 2.269 125 E HA -0.250 4.101 4.350 0.002 0.000 0.223 125 E C -0.226 176.393 176.600 0.032 0.000 1.244 125 E CA 0.400 56.819 56.400 0.031 0.000 0.713 125 E CB -1.706 28.020 29.700 0.042 0.000 1.178 125 E HN 0.662 nan 8.360 nan 0.000 0.370 126 M N -1.405 118.210 119.600 0.025 0.000 2.682 126 M HA -0.274 4.207 4.480 0.002 0.000 0.196 126 M C 0.342 176.656 176.300 0.024 0.000 0.542 126 M CA 1.254 56.568 55.300 0.023 0.000 0.593 126 M CB -1.101 31.513 32.600 0.023 0.000 2.183 126 M HN 0.333 nan 8.290 nan 0.000 0.663 127 S N -0.649 115.066 115.700 0.026 0.000 2.768 127 S HA 0.749 5.221 4.470 0.002 0.000 0.300 127 S C -0.826 173.788 174.600 0.023 0.000 1.122 127 S CA -0.533 57.682 58.200 0.026 0.000 0.995 127 S CB 1.903 65.121 63.200 0.031 0.000 1.195 127 S HN 0.394 nan 8.310 nan 0.000 0.547 128 D N -1.163 119.251 120.400 0.022 0.000 2.769 128 D HA 0.533 5.175 4.640 0.002 0.000 0.219 128 D C -0.130 176.182 176.300 0.021 0.000 1.245 128 D CA 1.072 55.084 54.000 0.021 0.000 0.801 128 D CB 1.173 41.983 40.800 0.017 0.000 1.598 128 D HN 0.968 nan 8.370 nan 0.000 0.485 129 G N 0.404 109.218 108.800 0.023 0.000 2.750 129 G HA2 0.024 3.985 3.960 0.002 0.000 0.228 129 G HA3 0.024 3.985 3.960 0.002 0.000 0.228 129 G C 0.003 174.918 174.900 0.025 0.000 1.367 129 G CA -0.276 44.837 45.100 0.022 0.000 0.871 129 G HN 1.394 nan 8.290 nan 0.000 0.560 130 V N -0.859 119.069 119.914 0.023 0.000 2.775 130 V HA 0.696 4.818 4.120 0.002 0.000 0.299 130 V C 0.976 177.080 176.094 0.016 0.000 1.062 130 V CA -0.611 61.703 62.300 0.023 0.000 1.063 130 V CB 1.022 32.857 31.823 0.021 0.000 0.994 130 V HN 0.876 nan 8.190 nan 0.000 0.483 131 L N 4.167 125.397 121.223 0.010 0.000 2.371 131 L HA 0.601 4.942 4.340 0.002 0.000 0.272 131 L C 0.311 177.180 176.870 -0.002 0.000 1.124 131 L CA 0.177 55.018 54.840 0.002 0.000 0.816 131 L CB 0.966 43.019 42.059 -0.010 0.000 1.129 131 L HN 0.890 nan 8.230 nan 0.000 0.448 132 E N 1.999 122.203 120.200 0.006 0.000 2.308 132 E HA 0.516 4.867 4.350 0.002 0.000 0.275 132 E C -1.493 175.124 176.600 0.028 0.000 0.890 132 E CA -0.485 55.922 56.400 0.011 0.000 0.754 132 E CB 2.099 31.804 29.700 0.008 0.000 1.207 132 E HN 0.520 nan 8.360 nan 0.000 0.426 133 S N 3.196 118.927 115.700 0.052 0.000 2.653 133 S HA 0.581 5.053 4.470 0.002 0.000 0.268 133 S C 0.425 175.078 174.600 0.087 0.000 1.153 133 S CA 0.235 58.499 58.200 0.106 0.000 1.036 133 S CB 0.804 64.102 63.200 0.163 0.000 1.103 133 S HN 1.131 nan 8.310 nan 0.000 0.466 134 G N 5.527 114.287 108.800 -0.068 0.000 2.583 134 G HA2 -0.245 3.716 3.960 0.002 0.000 0.292 134 G HA3 -0.245 3.716 3.960 0.002 0.000 0.292 134 G C -1.356 173.474 174.900 -0.117 0.000 1.203 134 G CA 0.299 45.262 45.100 -0.229 0.000 0.987 134 G HN 0.885 nan 8.290 nan 0.000 0.554 135 P HA 0.292 nan 4.420 nan 0.000 0.251 135 P C 0.432 177.724 177.300 -0.013 0.000 1.223 135 P CA 0.476 63.544 63.100 -0.054 0.000 0.796 135 P CB 0.173 31.839 31.700 -0.056 0.000 1.068 136 V N 1.657 121.583 119.914 0.019 0.000 2.498 136 V HA 0.261 4.382 4.120 0.002 0.000 0.279 136 V C 0.687 176.786 176.094 0.009 0.000 1.048 136 V CA -0.279 62.039 62.300 0.029 0.000 0.967 136 V CB 0.826 32.691 31.823 0.070 0.000 0.988 136 V HN 0.012 nan 8.190 nan 0.000 0.473 137 R N 4.394 124.889 120.500 -0.009 0.000 2.621 137 R HA 0.680 5.021 4.340 0.002 0.000 0.292 137 R C -0.797 175.485 176.300 -0.029 0.000 0.969 137 R CA -0.603 55.490 56.100 -0.012 0.000 0.887 137 R CB 2.297 32.595 30.300 -0.002 0.000 1.180 137 R HN 0.737 nan 8.270 nan 0.000 0.450 138 M N 2.523 122.101 119.600 -0.037 0.000 2.197 138 M HA 0.261 4.742 4.480 0.002 0.000 0.301 138 M C -1.410 174.899 176.300 0.016 0.000 0.987 138 M CA -0.591 54.679 55.300 -0.050 0.000 0.921 138 M CB 1.754 34.261 32.600 -0.156 0.000 1.569 138 M HN 0.416 nan 8.290 nan 0.000 0.431 139 D N 4.829 125.267 120.400 0.063 0.000 2.456 139 D HA 0.198 4.839 4.640 0.002 0.000 0.219 139 D C 0.838 177.234 176.300 0.161 0.000 1.126 139 D CA -0.164 53.889 54.000 0.088 0.000 0.890 139 D CB 1.239 42.083 40.800 0.073 0.000 1.025 139 D HN 0.540 nan 8.370 nan 0.000 0.511 140 V N 4.121 124.131 119.914 0.159 0.000 2.295 140 V HA -0.207 3.914 4.120 0.002 0.000 0.246 140 V C 2.314 178.512 176.094 0.174 0.000 1.049 140 V CA 1.516 63.955 62.300 0.231 0.000 1.024 140 V CB -0.380 31.545 31.823 0.170 0.000 0.648 140 V HN 0.568 nan 8.190 nan 0.000 0.447 141 E N -0.270 119.995 120.200 0.107 0.000 2.110 141 E HA -0.189 4.162 4.350 0.002 0.000 0.193 141 E C 2.447 179.088 176.600 0.068 0.000 0.988 141 E CA 1.054 57.497 56.400 0.071 0.000 0.804 141 E CB -0.075 29.653 29.700 0.046 0.000 0.745 141 E HN 0.501 nan 8.360 nan 0.000 0.458 142 R N -0.861 119.690 120.500 0.085 0.000 2.246 142 R HA 0.006 4.347 4.340 0.002 0.000 0.199 142 R C 0.017 176.394 176.300 0.128 0.000 0.984 142 R CA 0.319 56.466 56.100 0.079 0.000 1.015 142 R CB 0.078 30.418 30.300 0.066 0.000 0.930 142 R HN 0.196 nan 8.270 nan 0.000 0.475 143 H N -0.882 118.199 119.070 0.019 0.000 2.889 143 H HA -0.115 4.442 4.556 0.002 0.000 0.324 143 H C -1.498 173.878 175.328 0.079 0.000 1.274 143 H CA 0.282 56.276 56.048 -0.089 0.000 1.176 143 H CB -1.311 28.252 29.762 -0.333 0.000 1.479 143 H HN 0.026 nan 8.280 nan 0.000 0.438 144 V N -0.989 119.023 119.914 0.165 0.000 2.789 144 V HA 0.817 4.938 4.120 0.002 0.000 0.311 144 V C -0.187 175.981 176.094 0.124 0.000 1.073 144 V CA -0.418 61.960 62.300 0.131 0.000 0.921 144 V CB 1.933 33.806 31.823 0.084 0.000 1.009 144 V HN 0.307 nan 8.190 nan 0.000 0.426 145 V N 3.030 122.989 119.914 0.075 0.000 2.735 145 V HA 0.935 5.056 4.120 0.002 0.000 0.310 145 V C -0.114 175.983 176.094 0.006 0.000 1.061 145 V CA 0.506 62.806 62.300 -0.000 0.000 0.913 145 V CB 2.276 34.051 31.823 -0.079 0.000 1.005 145 V HN 1.588 nan 8.190 nan 0.000 0.428 146 S N 4.850 120.547 115.700 -0.004 0.000 2.536 146 S HA 0.817 5.288 4.470 0.002 0.000 0.298 146 S C -1.004 173.594 174.600 -0.003 0.000 1.083 146 S CA -0.673 57.528 58.200 0.001 0.000 0.995 146 S CB 1.869 65.072 63.200 0.006 0.000 1.058 146 S HN 1.095 nan 8.310 nan 0.000 0.488 147 V N 3.934 123.848 119.914 0.000 0.000 2.313 147 V HA 0.390 4.511 4.120 0.002 0.000 0.262 147 V C 0.203 176.296 176.094 -0.001 0.000 1.011 147 V CA -0.683 61.618 62.300 0.001 0.000 0.858 147 V CB -0.928 30.898 31.823 0.005 0.000 1.104 147 V HN 1.039 nan 8.190 nan 0.000 0.456 148 N N 1.918 120.616 118.700 -0.004 0.000 3.540 148 N HA -0.196 4.545 4.740 0.002 0.000 0.224 148 N C 1.039 176.549 175.510 0.000 0.000 0.162 148 N CA 2.113 55.161 53.050 -0.004 0.000 3.550 148 N CB -1.098 37.386 38.487 -0.006 0.000 1.144 148 N HN 0.818 nan 8.380 nan 0.000 0.272 149 G N 1.439 110.240 108.800 0.002 0.000 2.528 149 G HA2 0.423 4.384 3.960 0.002 0.000 0.289 149 G HA3 0.423 4.384 3.960 0.002 0.000 0.289 149 G C -0.655 174.249 174.900 0.008 0.000 1.192 149 G CA -0.140 44.963 45.100 0.005 0.000 0.921 149 G HN 0.314 nan 8.290 nan 0.000 0.512 150 D N 0.568 120.975 120.400 0.012 0.000 2.358 150 D HA 0.128 4.770 4.640 0.002 0.000 0.258 150 D C 0.208 176.519 176.300 0.018 0.000 1.223 150 D CA 0.805 54.815 54.000 0.017 0.000 0.886 150 D CB 1.032 41.845 40.800 0.021 0.000 1.120 150 D HN 0.052 nan 8.370 nan 0.000 0.482 151 T N 2.497 117.062 114.554 0.017 0.000 2.832 151 T HA 0.278 4.629 4.350 0.002 0.000 0.296 151 T C 1.333 176.050 174.700 0.028 0.000 0.968 151 T CA -0.682 61.428 62.100 0.017 0.000 1.107 151 T CB 0.391 69.264 68.868 0.007 0.000 0.916 151 T HN 0.252 nan 8.240 nan 0.000 0.517 152 I N 1.986 122.572 120.570 0.026 0.000 2.609 152 I HA 0.083 4.254 4.170 0.002 0.000 0.169 152 I C 1.331 177.474 176.117 0.044 0.000 1.422 152 I CA -0.579 60.739 61.300 0.030 0.000 0.647 152 I CB -0.797 37.217 38.000 0.023 0.000 1.850 152 I HN 0.400 nan 8.210 nan 0.000 1.113 153 T N 2.145 116.726 114.554 0.044 0.000 2.800 153 T HA 0.114 4.465 4.350 0.002 0.000 0.283 153 T C -0.335 174.405 174.700 0.067 0.000 0.999 153 T CA 0.002 62.137 62.100 0.059 0.000 1.176 153 T CB -0.883 68.015 68.868 0.049 0.000 0.973 153 T HN 0.339 nan 8.240 nan 0.000 0.519 154 L N 8.811 130.094 121.223 0.101 0.000 2.255 154 L HA 0.351 4.693 4.340 0.002 0.000 0.289 154 L C -1.754 175.203 176.870 0.144 0.000 1.046 154 L CA -2.271 52.642 54.840 0.121 0.000 0.816 154 L CB 1.348 43.508 42.059 0.167 0.000 1.197 154 L HN 0.540 nan 8.230 nan 0.000 0.427 155 P HA -0.088 nan 4.420 nan 0.000 0.269 155 P C 0.659 178.047 177.300 0.147 0.000 1.211 155 P CA -0.370 62.799 63.100 0.115 0.000 0.781 155 P CB 0.715 32.477 31.700 0.103 0.000 0.877 156 L N 2.471 123.760 121.223 0.110 0.000 2.013 156 L HA -0.217 4.124 4.340 0.002 0.000 0.212 156 L C 1.874 178.787 176.870 0.073 0.000 1.073 156 L CA 2.060 56.961 54.840 0.101 0.000 0.753 156 L CB -0.941 41.124 42.059 0.011 0.000 0.890 156 L HN 0.228 nan 8.230 nan 0.000 0.432 157 K N -0.121 120.272 120.400 -0.011 0.000 2.103 157 K HA -0.183 4.139 4.320 0.002 0.000 0.207 157 K C 2.037 178.608 176.600 -0.047 0.000 1.048 157 K CA 1.731 57.905 56.287 -0.188 0.000 0.930 157 K CB -0.288 32.030 32.500 -0.302 0.000 0.716 157 K HN 0.567 nan 8.250 nan 0.000 0.444 158 E N -0.335 119.946 120.200 0.134 0.000 2.106 158 E HA -0.132 4.219 4.350 0.002 0.000 0.192 158 E C 1.885 178.529 176.600 0.073 0.000 0.984 158 E CA 0.628 57.104 56.400 0.126 0.000 0.806 158 E CB -0.180 29.593 29.700 0.122 0.000 0.750 158 E HN 0.196 nan 8.360 nan 0.000 0.458 159 F N 2.203 122.140 119.950 -0.022 0.000 2.102 159 F HA -0.230 4.298 4.527 0.002 0.000 0.298 159 F C 1.810 177.583 175.800 -0.044 0.000 1.105 159 F CA 1.561 59.526 58.000 -0.057 0.000 1.239 159 F CB 0.102 39.056 39.000 -0.076 0.000 0.991 159 F HN -0.080 nan 8.300 nan 0.000 0.474 160 D N 0.321 120.860 120.400 0.232 0.000 2.117 160 D HA -0.180 4.462 4.640 0.002 0.000 0.197 160 D C 2.182 178.494 176.300 0.021 0.000 0.987 160 D CA 1.188 55.254 54.000 0.110 0.000 0.829 160 D CB -0.636 40.151 40.800 -0.022 0.000 0.961 160 D HN 0.278 nan 8.370 nan 0.000 0.460 161 L N 0.555 121.760 121.223 -0.030 0.000 2.017 161 L HA -0.114 4.227 4.340 0.002 0.000 0.208 161 L C 2.118 178.979 176.870 -0.015 0.000 1.073 161 L CA 1.357 56.196 54.840 -0.002 0.000 0.745 161 L CB -0.768 41.282 42.059 -0.015 0.000 0.894 161 L HN 0.012 nan 8.230 nan 0.000 0.432 162 L N -0.292 120.875 121.223 -0.094 0.000 2.056 162 L HA -0.183 4.158 4.340 0.002 0.000 0.207 162 L C 2.509 179.282 176.870 -0.162 0.000 1.078 162 L CA 1.986 56.731 54.840 -0.159 0.000 0.749 162 L CB -0.794 41.116 42.059 -0.248 0.000 0.901 162 L HN 0.537 nan 8.230 nan 0.000 0.433 163 E N -1.617 118.468 120.200 -0.193 0.000 2.085 163 E HA -0.318 4.033 4.350 0.002 0.000 0.194 163 E C 2.174 178.806 176.600 0.053 0.000 0.994 163 E CA 1.559 57.894 56.400 -0.108 0.000 0.801 163 E CB -0.353 29.324 29.700 -0.037 0.000 0.743 163 E HN 0.597 nan 8.360 nan 0.000 0.453 164 Y N 0.990 121.253 120.300 -0.062 0.000 2.200 164 Y HA -0.102 4.449 4.550 0.002 0.000 0.290 164 Y C 1.923 177.805 175.900 -0.030 0.000 1.137 164 Y CA 1.182 59.266 58.100 -0.028 0.000 1.163 164 Y CB -0.400 38.053 38.460 -0.012 0.000 0.988 164 Y HN 0.042 nan 8.280 nan 0.000 0.518 165 L N -0.853 120.338 121.223 -0.054 0.000 2.046 165 L HA -0.274 4.067 4.340 0.002 0.000 0.208 165 L C 2.561 179.371 176.870 -0.100 0.000 1.077 165 L CA 1.603 56.359 54.840 -0.139 0.000 0.747 165 L CB -0.522 41.459 42.059 -0.131 0.000 0.896 165 L HN 0.189 nan 8.230 nan 0.000 0.432 166 M N -1.051 118.504 119.600 -0.074 0.000 2.175 166 M HA -0.163 4.319 4.480 0.002 0.000 0.264 166 M C 2.331 178.621 176.300 -0.017 0.000 1.063 166 M CA 1.523 56.791 55.300 -0.053 0.000 1.119 166 M CB -0.354 32.207 32.600 -0.064 0.000 1.377 166 M HN 0.111 nan 8.290 nan 0.000 0.415 167 R N 0.434 120.941 120.500 0.012 0.000 2.241 167 R HA -0.023 4.318 4.340 0.002 0.000 0.224 167 R C 0.366 176.681 176.300 0.026 0.000 1.101 167 R CA 0.707 56.832 56.100 0.042 0.000 0.995 167 R CB -0.189 30.173 30.300 0.103 0.000 0.870 167 R HN 0.451 nan 8.270 nan 0.000 0.463 168 N N 0.383 119.073 118.700 -0.016 0.000 2.541 168 N HA 0.035 4.777 4.740 0.002 0.000 0.297 168 N C -0.953 174.528 175.510 -0.049 0.000 1.503 168 N CA -0.022 53.004 53.050 -0.041 0.000 0.919 168 N CB 1.370 39.794 38.487 -0.105 0.000 1.305 168 N HN -0.074 nan 8.380 nan 0.000 0.501 169 S N -0.414 115.270 115.700 -0.027 0.000 2.563 169 S HA 0.212 4.684 4.470 0.002 0.000 0.294 169 S C 1.446 176.041 174.600 -0.009 0.000 1.279 169 S CA 1.348 59.537 58.200 -0.017 0.000 1.069 169 S CB 0.167 63.372 63.200 0.008 0.000 0.828 169 S HN 0.734 nan 8.310 nan 0.000 0.497 170 G N 3.971 112.767 108.800 -0.007 0.000 2.179 170 G HA2 -0.244 3.717 3.960 0.002 0.000 0.260 170 G HA3 -0.244 3.717 3.960 0.002 0.000 0.260 170 G C 0.028 174.921 174.900 -0.012 0.000 0.977 170 G CA 0.387 45.487 45.100 -0.000 0.000 0.641 170 G HN 0.732 nan 8.290 nan 0.000 0.533 171 R N -0.743 119.740 120.500 -0.028 0.000 2.621 171 R HA 0.614 4.955 4.340 0.002 0.000 0.292 171 R C -0.031 176.239 176.300 -0.051 0.000 0.969 171 R CA -0.578 55.501 56.100 -0.034 0.000 0.887 171 R CB 2.531 32.812 30.300 -0.033 0.000 1.180 171 R HN 0.288 nan 8.270 nan 0.000 0.450 172 V N 5.338 125.227 119.914 -0.042 0.000 2.637 172 V HA 0.274 4.395 4.120 0.002 0.000 0.296 172 V C -0.583 175.473 176.094 -0.064 0.000 1.046 172 V CA 0.061 62.334 62.300 -0.046 0.000 1.066 172 V CB 0.441 32.240 31.823 -0.041 0.000 0.968 172 V HN 0.555 nan 8.190 nan 0.000 0.483 173 L N 6.525 127.704 121.223 -0.073 0.000 2.329 173 L HA 0.537 4.878 4.340 0.002 0.000 0.279 173 L C 0.541 177.407 176.870 -0.007 0.000 1.014 173 L CA -0.591 54.194 54.840 -0.092 0.000 0.814 173 L CB 2.146 44.051 42.059 -0.257 0.000 1.257 173 L HN 0.792 nan 8.230 nan 0.000 0.424 174 T N -1.712 112.850 114.554 0.014 0.000 2.849 174 T HA 0.216 4.568 4.350 0.002 0.000 0.284 174 T C 1.259 176.011 174.700 0.086 0.000 1.004 174 T CA -0.688 61.429 62.100 0.028 0.000 1.021 174 T CB 1.067 69.948 68.868 0.022 0.000 1.013 174 T HN 0.772 nan 8.240 nan 0.000 0.527 175 R N 0.839 121.382 120.500 0.071 0.000 2.091 175 R HA -0.043 4.298 4.340 0.002 0.000 0.238 175 R C 2.317 178.680 176.300 0.105 0.000 1.136 175 R CA 1.728 57.894 56.100 0.110 0.000 0.959 175 R CB -1.578 28.753 30.300 0.051 0.000 0.856 175 R HN 0.736 nan 8.270 nan 0.000 0.437 176 G N 0.993 109.836 108.800 0.072 0.000 2.418 176 G HA2 -0.282 3.679 3.960 0.002 0.000 0.217 176 G HA3 -0.282 3.679 3.960 0.002 0.000 0.217 176 G C 1.413 176.391 174.900 0.130 0.000 1.158 176 G CA 0.705 45.852 45.100 0.078 0.000 0.771 176 G HN 0.431 nan 8.290 nan 0.000 0.545 177 Q N -0.363 119.528 119.800 0.152 0.000 2.050 177 Q HA 0.047 4.389 4.340 0.002 0.000 0.202 177 Q C 2.675 178.887 176.000 0.354 0.000 0.980 177 Q CA 0.946 56.891 55.803 0.238 0.000 0.840 177 Q CB -0.228 28.656 28.738 0.243 0.000 0.898 177 Q HN 0.441 nan 8.270 nan 0.000 0.424 178 L N -0.030 121.388 121.223 0.325 0.000 2.093 178 L HA -0.168 4.173 4.340 0.002 0.000 0.208 178 L C 2.239 179.344 176.870 0.393 0.000 1.085 178 L CA 0.836 55.910 54.840 0.390 0.000 0.755 178 L CB -0.257 41.986 42.059 0.306 0.000 0.904 178 L HN 0.234 nan 8.230 nan 0.000 0.435 179 I N -0.338 120.433 120.570 0.335 0.000 2.202 179 I HA -0.277 3.895 4.170 0.002 0.000 0.242 179 I C 2.126 178.459 176.117 0.360 0.000 1.091 179 I CA 1.148 62.688 61.300 0.400 0.000 1.368 179 I CB -0.330 37.766 38.000 0.161 0.000 1.058 179 I HN 0.228 nan 8.210 nan 0.000 0.410 180 D N 0.455 120.990 120.400 0.224 0.000 2.104 180 D HA -0.232 4.409 4.640 0.002 0.000 0.194 180 D C 2.213 178.574 176.300 0.101 0.000 0.994 180 D CA 1.301 55.393 54.000 0.153 0.000 0.830 180 D CB -0.219 40.644 40.800 0.105 0.000 0.959 180 D HN 0.198 nan 8.370 nan 0.000 0.452 181 R N 0.207 120.744 120.500 0.062 0.000 2.066 181 R HA -0.057 4.284 4.340 0.002 0.000 0.232 181 R C 2.059 178.309 176.300 -0.084 0.000 1.131 181 R CA 1.029 57.073 56.100 -0.093 0.000 0.955 181 R CB -0.150 29.942 30.300 -0.348 0.000 0.851 181 R HN 0.024 nan 8.270 nan 0.000 0.432 182 V N -1.249 118.640 119.914 -0.042 0.000 2.599 182 V HA -0.055 4.066 4.120 0.002 0.000 0.245 182 V C 1.526 177.353 176.094 -0.445 0.000 1.046 182 V CA 1.039 63.139 62.300 -0.335 0.000 1.065 182 V CB -0.294 31.158 31.823 -0.618 0.000 0.703 182 V HN 0.453 nan 8.190 nan 0.000 0.464 183 W N -0.767 120.547 121.300 0.024 0.000 3.058 183 W HA 0.421 5.082 4.660 0.002 0.000 0.306 183 W C 1.695 178.218 176.519 0.006 0.000 1.188 183 W CA 0.846 58.201 57.345 0.016 0.000 1.651 183 W CB 0.647 30.190 29.460 0.138 0.000 1.051 183 W HN 0.464 nan 8.180 nan 0.000 0.592 184 G N 0.680 109.602 108.800 0.203 0.000 2.397 184 G HA2 -0.067 3.894 3.960 0.002 0.000 0.211 184 G HA3 -0.067 3.894 3.960 0.002 0.000 0.211 184 G C 0.107 175.083 174.900 0.128 0.000 1.077 184 G CA 0.056 45.225 45.100 0.114 0.000 0.649 184 G HN 0.530 nan 8.290 nan 0.000 0.511 185 A N -0.243 122.689 122.820 0.187 0.000 2.608 185 A HA 0.602 4.923 4.320 0.002 0.000 0.292 185 A C -1.194 176.530 177.584 0.235 0.000 1.066 185 A CA 0.034 52.167 52.037 0.160 0.000 0.676 185 A CB 0.642 19.709 19.000 0.110 0.000 1.277 185 A HN 0.305 nan 8.150 nan 0.000 0.413 186 D N 0.447 120.938 120.400 0.152 0.000 2.399 186 D HA 0.481 5.122 4.640 0.002 0.000 0.241 186 D C -0.736 175.664 176.300 0.166 0.000 1.133 186 D CA 1.372 55.428 54.000 0.094 0.000 0.890 186 D CB 0.644 41.454 40.800 0.017 0.000 1.201 186 D HN 0.591 nan 8.370 nan 0.000 0.432 187 Y N -3.192 117.080 120.300 -0.045 0.000 2.656 187 Y HA 0.364 4.915 4.550 0.001 0.000 0.334 187 Y C -0.924 174.933 175.900 -0.071 0.000 1.179 187 Y CA -1.414 56.654 58.100 -0.054 0.000 1.050 187 Y CB 0.362 38.786 38.460 -0.060 0.000 1.308 187 Y HN 0.052 nan 8.280 nan 0.000 0.456 188 V N 2.840 122.795 119.914 0.069 0.000 2.509 188 V HA 0.332 4.453 4.120 0.002 0.000 0.297 188 V C 1.171 177.225 176.094 -0.067 0.000 1.014 188 V CA 1.710 63.998 62.300 -0.019 0.000 1.127 188 V CB 0.050 31.891 31.823 0.030 0.000 0.925 188 V HN 1.508 nan 8.190 nan 0.000 0.480 189 G N 4.282 112.973 108.800 -0.181 0.000 2.141 189 G HA2 -0.250 3.712 3.960 0.002 0.000 0.242 189 G HA3 -0.250 3.712 3.960 0.002 0.000 0.242 189 G C 0.456 175.110 174.900 -0.410 0.000 0.982 189 G CA 0.427 45.414 45.100 -0.188 0.000 0.662 189 G HN 0.908 nan 8.290 nan 0.000 0.527 190 D N 0.282 120.193 120.400 -0.814 0.000 2.144 190 D HA -0.071 4.570 4.640 0.002 0.000 0.200 190 D C 2.032 177.986 176.300 -0.578 0.000 0.978 190 D CA 2.060 55.377 54.000 -1.139 0.000 0.833 190 D CB -1.220 38.709 40.800 -1.452 0.000 0.961 190 D HN 0.351 nan 8.370 nan 0.000 0.470 191 T N 0.193 114.540 114.554 -0.346 0.000 2.746 191 T HA -0.180 4.172 4.350 0.002 0.000 0.267 191 T C 1.748 176.381 174.700 -0.112 0.000 1.039 191 T CA 1.668 63.665 62.100 -0.171 0.000 1.142 191 T CB -0.192 68.610 68.868 -0.110 0.000 0.866 191 T HN 0.312 nan 8.240 nan 0.000 0.444 192 K N 0.505 120.831 120.400 -0.125 0.000 2.057 192 K HA -0.105 4.216 4.320 0.002 0.000 0.206 192 K C 2.366 178.937 176.600 -0.049 0.000 1.050 192 K CA 1.423 57.674 56.287 -0.061 0.000 0.935 192 K CB -0.248 32.221 32.500 -0.051 0.000 0.715 192 K HN 0.199 nan 8.250 nan 0.000 0.439 193 T N 2.059 116.536 114.554 -0.128 0.000 2.746 193 T HA -0.157 4.194 4.350 0.002 0.000 0.267 193 T C 1.668 176.349 174.700 -0.031 0.000 1.039 193 T CA 1.265 63.318 62.100 -0.078 0.000 1.142 193 T CB -0.236 68.483 68.868 -0.249 0.000 0.866 193 T HN 0.169 nan 8.240 nan 0.000 0.444 194 L N 1.656 122.730 121.223 -0.248 0.000 2.013 194 L HA -0.133 4.209 4.340 0.002 0.000 0.212 194 L C 1.996 178.908 176.870 0.071 0.000 1.073 194 L CA 2.004 56.817 54.840 -0.045 0.000 0.753 194 L CB -0.834 41.212 42.059 -0.022 0.000 0.890 194 L HN 0.135 nan 8.230 nan 0.000 0.432 195 D N -1.453 118.990 120.400 0.071 0.000 2.117 195 D HA -0.153 4.489 4.640 0.002 0.000 0.198 195 D C 2.192 178.527 176.300 0.058 0.000 0.982 195 D CA 1.307 55.360 54.000 0.087 0.000 0.828 195 D CB 0.057 40.937 40.800 0.134 0.000 0.967 195 D HN 0.208 nan 8.370 nan 0.000 0.464 196 V N 0.030 119.992 119.914 0.079 0.000 2.332 196 V HA -0.281 3.840 4.120 0.002 0.000 0.248 196 V C 1.996 178.096 176.094 0.011 0.000 1.055 196 V CA 2.010 64.337 62.300 0.045 0.000 1.038 196 V CB -0.698 31.156 31.823 0.052 0.000 0.651 196 V HN 0.341 nan 8.190 nan 0.000 0.450 197 H N -0.898 118.219 119.070 0.078 0.000 2.389 197 H HA -0.063 4.495 4.556 0.003 0.000 0.299 197 H C 2.142 177.470 175.328 0.001 0.000 1.081 197 H CA 1.599 57.709 56.048 0.103 0.000 1.345 197 H CB -0.269 29.664 29.762 0.285 0.000 1.393 197 H HN 0.230 nan 8.280 nan 0.000 0.520 198 V N 0.816 120.735 119.914 0.009 0.000 2.358 198 V HA -0.229 3.892 4.120 0.002 0.000 0.246 198 V C 2.020 178.069 176.094 -0.075 0.000 1.047 198 V CA 1.733 63.941 62.300 -0.153 0.000 1.035 198 V CB -0.271 31.250 31.823 -0.504 0.000 0.658 198 V HN 0.423 nan 8.190 nan 0.000 0.452 199 K N -0.126 120.253 120.400 -0.036 0.000 2.097 199 K HA -0.145 4.176 4.320 0.002 0.000 0.206 199 K C 2.374 178.959 176.600 -0.024 0.000 1.049 199 K CA 1.281 57.559 56.287 -0.015 0.000 0.933 199 K CB -0.243 32.257 32.500 -0.000 0.000 0.717 199 K HN 0.397 nan 8.250 nan 0.000 0.442 200 R N 0.869 121.345 120.500 -0.041 0.000 2.081 200 R HA -0.056 4.285 4.340 0.002 0.000 0.235 200 R C 2.394 178.677 176.300 -0.027 0.000 1.131 200 R CA 1.074 57.145 56.100 -0.047 0.000 0.960 200 R CB -0.388 29.855 30.300 -0.094 0.000 0.856 200 R HN 0.136 nan 8.270 nan 0.000 0.436 201 L N 0.229 121.438 121.223 -0.024 0.000 2.079 201 L HA -0.207 4.134 4.340 0.002 0.000 0.210 201 L C 2.596 179.453 176.870 -0.022 0.000 1.081 201 L CA 1.440 56.264 54.840 -0.026 0.000 0.752 201 L CB -0.300 41.732 42.059 -0.044 0.000 0.896 201 L HN 0.183 nan 8.230 nan 0.000 0.433 202 R N -0.269 120.219 120.500 -0.020 0.000 2.081 202 R HA -0.157 4.184 4.340 0.002 0.000 0.235 202 R C 2.508 178.811 176.300 0.005 0.000 1.131 202 R CA 1.723 57.821 56.100 -0.004 0.000 0.960 202 R CB -0.395 29.906 30.300 0.003 0.000 0.856 202 R HN 0.465 nan 8.270 nan 0.000 0.436 203 S N 0.471 116.171 115.700 -0.001 0.000 2.469 203 S HA -0.095 4.376 4.470 0.002 0.000 0.238 203 S C 1.472 176.074 174.600 0.003 0.000 0.998 203 S CA 0.973 59.174 58.200 0.002 0.000 0.957 203 S CB 0.025 63.223 63.200 -0.003 0.000 0.764 203 S HN 0.293 nan 8.310 nan 0.000 0.514 204 K N -0.515 119.886 120.400 0.002 0.000 2.354 204 K HA 0.388 4.709 4.320 0.002 0.000 0.194 204 K C 0.865 177.471 176.600 0.010 0.000 1.045 204 K CA 0.178 56.468 56.287 0.004 0.000 1.026 204 K CB 0.156 32.656 32.500 0.000 0.000 0.866 204 K HN 0.276 nan 8.250 nan 0.000 0.530 205 I N 0.393 120.973 120.570 0.017 0.000 4.187 205 I HA 0.065 4.236 4.170 0.002 0.000 0.326 205 I C -0.286 175.868 176.117 0.061 0.000 1.302 205 I CA 0.200 61.524 61.300 0.041 0.000 1.196 205 I CB 0.831 38.856 38.000 0.041 0.000 1.095 205 I HN -0.075 nan 8.210 nan 0.000 0.411 206 E N -0.507 119.719 120.200 0.044 0.000 2.195 206 E HA 0.626 4.977 4.350 0.002 0.000 0.271 206 E C 0.896 177.511 176.600 0.026 0.000 0.923 206 E CA 0.127 56.556 56.400 0.047 0.000 0.790 206 E CB 1.657 31.384 29.700 0.045 0.000 1.155 206 E HN 0.114 nan 8.360 nan 0.000 0.402 207 A N 3.372 126.204 122.820 0.020 0.000 1.858 207 A HA -0.090 4.231 4.320 0.002 0.000 0.216 207 A C 0.596 178.186 177.584 0.011 0.000 1.190 207 A CA 1.704 53.747 52.037 0.009 0.000 0.617 207 A CB -0.180 18.822 19.000 0.002 0.000 0.827 207 A HN 0.561 nan 8.150 nan 0.000 0.443 208 D N -0.931 119.478 120.400 0.015 0.000 2.454 208 D HA 0.401 5.042 4.640 0.002 0.000 0.247 208 D C -2.970 173.341 176.300 0.019 0.000 1.129 208 D CA -2.416 51.592 54.000 0.014 0.000 0.877 208 D CB 1.346 42.154 40.800 0.012 0.000 1.082 208 D HN -0.028 nan 8.370 nan 0.000 0.537 209 P HA 0.314 nan 4.420 nan 0.000 0.237 209 P C -0.351 176.959 177.300 0.017 0.000 1.788 209 P CA 0.075 63.186 63.100 0.018 0.000 1.061 209 P CB 0.799 32.507 31.700 0.013 0.000 1.967 210 A N 2.462 125.294 122.820 0.019 0.000 1.428 210 A HA 0.064 4.386 4.320 0.002 0.000 0.209 210 A C 0.013 177.609 177.584 0.019 0.000 1.887 210 A CA -0.193 51.855 52.037 0.017 0.000 1.545 210 A CB -0.302 18.705 19.000 0.013 0.000 1.456 210 A HN 0.434 nan 8.150 nan 0.000 0.330 211 N N 1.806 120.518 118.700 0.019 0.000 2.707 211 N HA 0.443 5.184 4.740 0.002 0.000 0.235 211 N C -3.259 172.268 175.510 0.028 0.000 1.028 211 N CA -1.819 51.244 53.050 0.021 0.000 0.906 211 N CB 1.092 39.589 38.487 0.016 0.000 1.131 211 N HN 0.208 nan 8.380 nan 0.000 0.509 212 P HA 0.094 nan 4.420 nan 0.000 0.279 212 P C 0.609 177.940 177.300 0.052 0.000 1.239 212 P CA -0.498 62.630 63.100 0.047 0.000 0.789 212 P CB 1.685 33.415 31.700 0.051 0.000 0.933 213 V N -1.574 118.382 119.914 0.068 0.000 3.398 213 V HA 0.205 4.326 4.120 0.002 0.000 0.298 213 V C 1.312 177.483 176.094 0.128 0.000 1.496 213 V CA 0.563 62.906 62.300 0.071 0.000 1.044 213 V CB -0.625 31.224 31.823 0.044 0.000 0.880 213 V HN 0.536 nan 8.190 nan 0.000 0.443 214 H N 0.684 119.758 119.070 0.007 0.000 2.317 214 H HA 0.470 5.027 4.556 0.002 0.000 0.291 214 H C 0.709 176.043 175.328 0.009 0.000 0.999 214 H CA 0.698 56.748 56.048 0.003 0.000 1.336 214 H CB 0.387 30.146 29.762 -0.005 0.000 1.485 214 H HN 0.327 nan 8.280 nan 0.000 0.597 215 L N 3.581 124.780 121.223 -0.039 0.000 2.302 215 L HA 0.311 4.652 4.340 0.002 0.000 0.285 215 L C -0.548 176.341 176.870 0.032 0.000 1.090 215 L CA -0.539 54.252 54.840 -0.081 0.000 0.866 215 L CB 0.062 42.063 42.059 -0.097 0.000 1.244 215 L HN 0.170 nan 8.230 nan 0.000 0.435 216 V N 0.757 120.703 119.914 0.053 0.000 2.732 216 V HA 0.539 4.661 4.120 0.002 0.000 0.310 216 V C 0.354 176.522 176.094 0.124 0.000 1.053 216 V CA -0.562 61.785 62.300 0.080 0.000 0.957 216 V CB 1.540 33.390 31.823 0.046 0.000 1.018 216 V HN 0.538 nan 8.190 nan 0.000 0.452 217 T N 3.297 117.907 114.554 0.093 0.000 2.832 217 T HA 0.488 4.839 4.350 0.002 0.000 0.296 217 T C -0.077 174.568 174.700 -0.092 0.000 0.968 217 T CA -0.146 61.931 62.100 -0.039 0.000 1.107 217 T CB 1.129 69.967 68.868 -0.049 0.000 0.916 217 T HN 0.726 nan 8.240 nan 0.000 0.517 218 V N 4.660 124.474 119.914 -0.167 0.000 2.294 218 V HA 0.350 4.471 4.120 0.002 0.000 0.272 218 V C 0.511 176.518 176.094 -0.145 0.000 1.027 218 V CA -0.970 61.259 62.300 -0.119 0.000 0.823 218 V CB 0.511 32.279 31.823 -0.093 0.000 1.030 218 V HN 0.655 nan 8.190 nan 0.000 0.457 219 R N 3.166 123.600 120.500 -0.109 0.000 2.538 219 R HA 0.405 4.747 4.340 0.002 0.000 0.282 219 R C 1.420 177.665 176.300 -0.091 0.000 1.009 219 R CA 1.579 57.617 56.100 -0.104 0.000 1.063 219 R CB 0.113 30.372 30.300 -0.068 0.000 0.945 219 R HN 1.066 nan 8.270 nan 0.000 0.414 220 G N 2.234 110.976 108.800 -0.097 0.000 2.199 220 G HA2 -0.277 3.684 3.960 0.002 0.000 0.254 220 G HA3 -0.277 3.684 3.960 0.002 0.000 0.254 220 G C -0.034 174.819 174.900 -0.079 0.000 0.982 220 G CA 0.276 45.330 45.100 -0.076 0.000 0.632 220 G HN 0.432 nan 8.290 nan 0.000 0.529 221 L N -1.138 120.023 121.223 -0.105 0.000 3.031 221 L HA 0.758 5.099 4.340 0.002 0.000 0.167 221 L C 1.857 178.654 176.870 -0.123 0.000 1.203 221 L CA 2.331 57.116 54.840 -0.092 0.000 0.857 221 L CB -0.671 41.342 42.059 -0.077 0.000 1.368 221 L HN 1.018 nan 8.230 nan 0.000 0.534 222 G N -2.667 106.014 108.800 -0.199 0.000 2.609 222 G HA2 0.207 4.168 3.960 0.002 0.000 0.082 222 G HA3 0.207 4.168 3.960 0.002 0.000 0.082 222 G C -1.742 172.859 174.900 -0.497 0.000 1.075 222 G CA -0.314 44.609 45.100 -0.296 0.000 1.172 222 G HN -0.069 nan 8.290 nan 0.000 0.532 223 Y N 0.309 120.588 120.300 -0.034 0.000 2.576 223 Y HA 0.803 5.354 4.550 0.002 0.000 0.346 223 Y C 0.139 175.998 175.900 -0.069 0.000 1.018 223 Y CA -0.804 57.270 58.100 -0.042 0.000 1.050 223 Y CB 2.679 41.121 38.460 -0.031 0.000 1.280 223 Y HN 0.576 nan 8.280 nan 0.000 0.474 224 K N 1.834 122.289 120.400 0.091 0.000 2.498 224 K HA 0.565 4.887 4.320 0.002 0.000 0.254 224 K C -2.135 174.444 176.600 -0.035 0.000 0.933 224 K CA -0.591 55.698 56.287 0.003 0.000 0.806 224 K CB 1.731 34.227 32.500 -0.007 0.000 1.301 224 K HN 0.757 nan 8.250 nan 0.000 0.432 225 L N 4.308 125.476 121.223 -0.092 0.000 2.264 225 L HA 0.296 4.637 4.340 0.002 0.000 0.289 225 L C 0.318 177.153 176.870 -0.058 0.000 1.044 225 L CA -0.573 54.155 54.840 -0.186 0.000 0.807 225 L CB 1.345 43.241 42.059 -0.272 0.000 1.192 225 L HN 0.767 nan 8.230 nan 0.000 0.425 226 E N 0.000 120.228 120.200 0.046 0.000 2.725 226 E HA 0.000 4.351 4.350 0.002 0.000 0.291 226 E CA 0.000 56.471 56.400 0.119 0.000 0.976 226 E CB 0.000 29.781 29.700 0.135 0.000 0.812 226 E HN 0.000 nan 8.360 nan 0.000 0.440