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 3cme_1_D DATA FIRST_RESID 10 DATA SEQUENCE FHEMREPRIE KVVVHMGIGH XXXXXANAED ILGEITGQMP VRTKAKRTVG DATA SEQUENCE EFDIREGDPI GAKVTLRDEM AEEFLQTALP LAELATSQFD DTGNFSFGXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXLD VTVNLVRPGY RVAKRDKASR SIPTKHRLNP DATA SEQUENCE ADAVAFIEST YDVEV 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 10 F HA 0.000 nan 4.527 nan 0.000 0.279 10 F C 0.000 175.908 175.800 0.179 0.000 0.967 10 F CA 0.000 58.092 58.000 0.153 0.000 1.383 10 F CB 0.000 39.075 39.000 0.124 0.000 1.145 11 H N 1.550 120.093 119.070 -0.880 0.000 2.415 11 H HA 0.208 4.764 4.556 -0.000 0.000 0.297 11 H C 1.731 176.928 175.328 -0.218 0.000 1.048 11 H CA 1.515 57.275 56.048 -0.481 0.000 1.365 11 H CB -0.705 28.616 29.762 -0.736 0.000 1.421 11 H HN 0.646 nan 8.280 nan 0.000 0.533 12 E N 0.629 120.314 120.200 -0.858 0.000 2.070 12 E HA -0.133 4.217 4.350 -0.000 0.000 0.197 12 E C 1.002 177.472 176.600 -0.217 0.000 1.004 12 E CA 1.273 57.345 56.400 -0.547 0.000 0.805 12 E CB 0.095 29.519 29.700 -0.460 0.000 0.744 12 E HN 0.231 nan 8.360 nan 0.000 0.451 13 M N 0.338 119.865 119.600 -0.121 0.000 2.631 13 M HA 0.151 4.631 4.480 -0.000 0.000 0.241 13 M C 0.837 177.151 176.300 0.023 0.000 1.255 13 M CA 0.443 55.734 55.300 -0.014 0.000 0.983 13 M CB 0.436 33.061 32.600 0.041 0.000 1.580 13 M HN 0.080 nan 8.290 nan 0.000 0.464 14 R N 0.347 120.832 120.500 -0.024 0.000 2.650 14 R HA 0.129 4.469 4.340 -0.000 0.000 0.212 14 R C 0.062 176.328 176.300 -0.057 0.000 0.904 14 R CA 0.190 56.272 56.100 -0.030 0.000 1.021 14 R CB 0.632 30.981 30.300 0.082 0.000 1.519 14 R HN 0.536 nan 8.270 nan 0.000 0.639 15 E N 3.674 123.854 120.200 -0.034 0.000 2.415 15 E HA 0.141 4.491 4.350 -0.000 0.000 0.260 15 E C -2.304 174.247 176.600 -0.083 0.000 1.016 15 E CA -1.729 54.669 56.400 -0.003 0.000 0.924 15 E CB 0.178 29.904 29.700 0.043 0.000 0.961 15 E HN -0.079 nan 8.360 nan 0.000 0.459 16 P HA -0.096 nan 4.420 nan 0.000 0.277 16 P C -0.443 176.486 177.300 -0.618 0.000 1.269 16 P CA 0.252 63.064 63.100 -0.480 0.000 0.840 16 P CB 0.353 31.624 31.700 -0.716 0.000 1.156 17 R N -2.407 117.616 120.500 -0.794 0.000 3.067 17 R HA 0.510 4.850 4.340 -0.000 0.000 0.276 17 R C -1.705 174.414 176.300 -0.303 0.000 0.940 17 R CA -0.842 54.992 56.100 -0.443 0.000 0.816 17 R CB 0.113 30.328 30.300 -0.141 0.000 1.501 17 R HN 0.160 nan 8.270 nan 0.000 0.478 18 I N 1.086 121.620 120.570 -0.061 0.000 2.389 18 I HA 0.218 4.388 4.170 -0.000 0.000 0.288 18 I C 0.914 177.006 176.117 -0.041 0.000 0.999 18 I CA -0.475 60.813 61.300 -0.019 0.000 1.129 18 I CB 1.933 39.989 38.000 0.093 0.000 1.288 18 I HN 0.843 nan 8.210 nan 0.000 0.444 19 E N 6.788 126.936 120.200 -0.087 0.000 2.086 19 E HA -0.024 4.326 4.350 -0.000 0.000 0.190 19 E C -0.032 176.541 176.600 -0.045 0.000 0.975 19 E CA 0.873 57.230 56.400 -0.070 0.000 0.813 19 E CB 0.584 30.210 29.700 -0.124 0.000 0.768 19 E HN 0.684 nan 8.360 nan 0.000 0.457 20 K N -1.545 118.817 120.400 -0.064 0.000 2.625 20 K HA 0.391 4.711 4.320 -0.000 0.000 0.284 20 K C -1.536 175.004 176.600 -0.100 0.000 0.984 20 K CA -0.859 55.386 56.287 -0.070 0.000 0.865 20 K CB 1.940 34.398 32.500 -0.070 0.000 1.468 20 K HN -0.148 nan 8.250 nan 0.000 0.407 21 V N 1.822 121.662 119.914 -0.123 0.000 2.380 21 V HA 0.294 4.414 4.120 -0.000 0.000 0.286 21 V C -0.776 175.173 176.094 -0.242 0.000 1.015 21 V CA -0.838 61.356 62.300 -0.176 0.000 0.834 21 V CB 1.472 33.212 31.823 -0.140 0.000 1.009 21 V HN 0.581 nan 8.190 nan 0.000 0.428 22 V N 6.062 125.835 119.914 -0.235 0.000 2.364 22 V HA 0.448 4.568 4.120 -0.000 0.000 0.272 22 V C 0.079 176.027 176.094 -0.243 0.000 1.036 22 V CA -0.509 61.658 62.300 -0.221 0.000 0.880 22 V CB 1.678 33.392 31.823 -0.182 0.000 0.991 22 V HN 0.723 nan 8.190 nan 0.000 0.460 23 V N 3.342 123.108 119.914 -0.246 0.000 2.417 23 V HA 0.790 4.910 4.120 -0.000 0.000 0.291 23 V C -0.496 175.568 176.094 -0.050 0.000 1.024 23 V CA -0.251 61.928 62.300 -0.201 0.000 0.861 23 V CB 1.449 33.073 31.823 -0.332 0.000 0.985 23 V HN 1.042 nan 8.190 nan 0.000 0.436 24 H N 5.087 124.070 119.070 -0.145 0.000 3.017 24 H HA 0.622 5.178 4.556 -0.000 0.000 0.346 24 H C -2.010 173.266 175.328 -0.087 0.000 1.286 24 H CA -1.546 54.437 56.048 -0.109 0.000 1.120 24 H CB 2.314 32.011 29.762 -0.108 0.000 1.860 24 H HN 0.714 nan 8.280 nan 0.000 0.542 25 M N 2.572 121.678 119.600 -0.824 0.000 1.998 25 M HA 0.267 4.747 4.480 -0.000 0.000 0.289 25 M C 0.396 176.203 176.300 -0.821 0.000 0.886 25 M CA -0.637 54.234 55.300 -0.715 0.000 0.853 25 M CB 1.743 34.161 32.600 -0.304 0.000 1.462 25 M HN 0.814 nan 8.290 nan 0.000 0.375 26 G N 3.328 111.511 108.800 -1.028 0.000 2.852 26 G HA2 0.278 4.238 3.960 -0.000 0.000 0.280 26 G HA3 0.278 4.238 3.960 -0.000 0.000 0.280 26 G C 0.707 175.493 174.900 -0.189 0.000 0.731 26 G CA -0.183 44.764 45.100 -0.255 0.000 2.037 26 G HN 0.711 nan 8.290 nan 0.000 0.560 27 I N 1.248 121.678 120.570 -0.233 0.000 2.286 27 I HA 0.136 4.306 4.170 -0.000 0.000 0.191 27 I C 2.058 177.973 176.117 -0.336 0.000 1.044 27 I CA 1.519 62.650 61.300 -0.281 0.000 1.359 27 I CB -0.035 37.764 38.000 -0.335 0.000 1.159 27 I HN 0.452 nan 8.210 nan 0.000 0.406 28 G N -1.068 107.416 108.800 -0.526 0.000 4.681 28 G HA2 0.181 4.141 3.960 -0.000 0.000 0.220 28 G HA3 0.181 4.141 3.960 -0.000 0.000 0.220 28 G C -0.339 174.336 174.900 -0.375 0.000 0.713 28 G CA 0.003 44.860 45.100 -0.405 0.000 1.021 28 G HN 0.773 nan 8.290 nan 0.000 0.751 36 N N 1.634 120.344 118.700 0.017 0.000 2.513 36 N HA -0.049 4.691 4.740 -0.000 0.000 0.187 36 N C 1.319 176.829 175.510 0.000 0.000 1.056 36 N CA 1.629 54.686 53.050 0.012 0.000 0.907 36 N CB -0.304 38.197 38.487 0.023 0.000 0.954 36 N HN 0.830 nan 8.380 nan 0.000 0.445 37 A N 0.840 123.653 122.820 -0.012 0.000 2.169 37 A HA -0.007 4.313 4.320 -0.000 0.000 0.212 37 A C 2.033 179.599 177.584 -0.029 0.000 1.153 37 A CA 0.246 52.267 52.037 -0.027 0.000 0.756 37 A CB -0.307 18.660 19.000 -0.054 0.000 0.813 37 A HN 0.295 nan 8.150 nan 0.000 0.471 38 E N 0.512 120.697 120.200 -0.025 0.000 2.058 38 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 38 E C 1.132 177.724 176.600 -0.014 0.000 0.997 38 E CA 1.255 57.642 56.400 -0.022 0.000 0.801 38 E CB -0.215 29.475 29.700 -0.017 0.000 0.746 38 E HN 0.556 nan 8.360 nan 0.000 0.450 39 D N 0.786 121.181 120.400 -0.008 0.000 2.191 39 D HA -0.231 4.409 4.640 -0.000 0.000 0.190 39 D C 2.183 178.484 176.300 0.002 0.000 1.007 39 D CA 1.864 55.862 54.000 -0.002 0.000 0.865 39 D CB -0.344 40.456 40.800 0.000 0.000 0.929 39 D HN 0.393 nan 8.370 nan 0.000 0.447 40 I N -1.445 119.126 120.570 0.002 0.000 2.233 40 I HA -0.157 4.013 4.170 -0.000 0.000 0.243 40 I C 2.555 178.683 176.117 0.018 0.000 1.093 40 I CA 0.769 62.076 61.300 0.011 0.000 1.380 40 I CB -0.753 37.254 38.000 0.011 0.000 1.067 40 I HN -0.112 nan 8.210 nan 0.000 0.413 41 L N 1.761 122.987 121.223 0.005 0.000 2.197 41 L HA -0.177 4.163 4.340 -0.000 0.000 0.215 41 L C 2.716 179.589 176.870 0.006 0.000 1.095 41 L CA 1.597 56.439 54.840 0.003 0.000 0.764 41 L CB -1.181 40.862 42.059 -0.027 0.000 0.897 41 L HN 0.532 nan 8.230 nan 0.000 0.436 42 G N -0.573 108.230 108.800 0.004 0.000 2.408 42 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.215 42 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.215 42 G C 1.418 176.331 174.900 0.023 0.000 1.156 42 G CA 0.296 45.398 45.100 0.005 0.000 0.793 42 G HN 0.422 nan 8.290 nan 0.000 0.535 43 E N -0.080 120.138 120.200 0.030 0.000 2.046 43 E HA 0.026 4.376 4.350 -0.000 0.000 0.190 43 E C 2.303 178.943 176.600 0.066 0.000 0.982 43 E CA 0.461 56.885 56.400 0.038 0.000 0.800 43 E CB -0.101 29.617 29.700 0.030 0.000 0.756 43 E HN 0.417 nan 8.360 nan 0.000 0.449 44 I N 1.498 122.122 120.570 0.091 0.000 2.361 44 I HA -0.228 3.942 4.170 -0.000 0.000 0.251 44 I C 2.161 178.438 176.117 0.267 0.000 1.133 44 I CA 1.409 62.804 61.300 0.158 0.000 1.413 44 I CB -0.056 38.062 38.000 0.196 0.000 1.073 44 I HN 0.259 nan 8.210 nan 0.000 0.424 45 T N -2.803 111.863 114.554 0.187 0.000 3.397 45 T HA 0.398 4.748 4.350 -0.000 0.000 0.197 45 T C 1.306 176.067 174.700 0.101 0.000 0.837 45 T CA 0.533 62.724 62.100 0.153 0.000 2.001 45 T CB 0.072 68.901 68.868 -0.066 0.000 1.845 45 T HN 0.279 nan 8.240 nan 0.000 0.444 46 G N 0.379 109.200 108.800 0.035 0.000 4.258 46 G HA2 0.182 4.142 3.960 -0.000 0.000 0.208 46 G HA3 0.182 4.142 3.960 -0.000 0.000 0.208 46 G C -0.007 174.897 174.900 0.006 0.000 0.777 46 G CA 0.241 45.358 45.100 0.028 0.000 0.836 46 G HN 0.972 nan 8.290 nan 0.000 0.499 47 Q N 0.025 119.818 119.800 -0.012 0.000 2.496 47 Q HA 0.796 5.136 4.340 -0.000 0.000 0.286 47 Q C -0.219 175.768 176.000 -0.023 0.000 1.103 47 Q CA -1.116 54.677 55.803 -0.017 0.000 0.813 47 Q CB 1.383 30.106 28.738 -0.025 0.000 1.444 47 Q HN 0.102 nan 8.270 nan 0.000 0.443 48 M N 2.238 121.826 119.600 -0.020 0.000 2.252 48 M HA 0.189 4.669 4.480 -0.000 0.000 0.329 48 M C -1.924 174.358 176.300 -0.029 0.000 1.101 48 M CA -0.955 54.333 55.300 -0.020 0.000 1.117 48 M CB 0.262 32.852 32.600 -0.017 0.000 1.563 48 M HN 0.576 nan 8.290 nan 0.000 0.445 49 P HA 0.513 nan 4.420 nan 0.000 0.287 49 P C -1.576 175.709 177.300 -0.024 0.000 1.296 49 P CA -0.534 62.548 63.100 -0.030 0.000 0.811 49 P CB 1.191 32.875 31.700 -0.028 0.000 1.211 50 V N -0.839 119.062 119.914 -0.021 0.000 2.638 50 V HA 0.458 4.578 4.120 -0.000 0.000 0.306 50 V C 0.564 176.652 176.094 -0.011 0.000 1.052 50 V CA -1.143 61.146 62.300 -0.018 0.000 0.885 50 V CB 1.696 33.505 31.823 -0.023 0.000 0.999 50 V HN 0.444 nan 8.190 nan 0.000 0.424 51 R N 1.295 121.788 120.500 -0.012 0.000 2.905 51 R HA 0.426 4.766 4.340 -0.000 0.000 0.273 51 R C -0.085 176.212 176.300 -0.005 0.000 1.033 51 R CA 0.083 56.178 56.100 -0.009 0.000 1.182 51 R CB 0.372 30.664 30.300 -0.012 0.000 1.097 51 R HN 0.827 nan 8.270 nan 0.000 0.504 52 T N 1.823 116.376 114.554 -0.001 0.000 2.848 52 T HA 0.372 4.722 4.350 -0.000 0.000 0.285 52 T C 0.034 174.728 174.700 -0.010 0.000 0.995 52 T CA -0.699 61.402 62.100 0.001 0.000 0.970 52 T CB 2.186 71.075 68.868 0.036 0.000 0.976 52 T HN 0.295 nan 8.240 nan 0.000 0.441 53 K N 1.164 121.554 120.400 -0.016 0.000 2.651 53 K HA 0.948 5.268 4.320 -0.000 0.000 0.283 53 K C -0.372 176.216 176.600 -0.021 0.000 1.018 53 K CA -0.979 55.297 56.287 -0.019 0.000 1.127 53 K CB 0.889 33.377 32.500 -0.019 0.000 1.501 53 K HN 0.650 nan 8.250 nan 0.000 0.608 54 A N 0.148 122.956 122.820 -0.021 0.000 2.586 54 A HA 0.550 4.870 4.320 -0.000 0.000 0.290 54 A C -1.757 175.816 177.584 -0.017 0.000 1.086 54 A CA -0.785 51.240 52.037 -0.020 0.000 0.665 54 A CB 1.358 20.346 19.000 -0.021 0.000 1.279 54 A HN 0.491 nan 8.150 nan 0.000 0.423 55 K N 0.344 120.735 120.400 -0.014 0.000 2.395 55 K HA 0.785 5.105 4.320 -0.000 0.000 0.247 55 K C -1.152 175.444 176.600 -0.007 0.000 0.973 55 K CA -0.835 55.445 56.287 -0.011 0.000 0.828 55 K CB 2.062 34.555 32.500 -0.011 0.000 1.272 55 K HN 0.799 nan 8.250 nan 0.000 0.439 56 R N 0.061 120.558 120.500 -0.004 0.000 1.134 56 R HA -0.118 4.222 4.340 -0.000 0.000 0.422 56 R C -0.890 175.412 176.300 0.004 0.000 1.353 56 R CA 0.287 56.388 56.100 0.001 0.000 1.224 56 R CB -1.073 29.228 30.300 0.002 0.000 3.509 56 R HN 0.695 nan 8.270 nan 0.000 0.499 57 T N 2.662 117.222 114.554 0.010 0.000 2.918 57 T HA 0.430 4.780 4.350 -0.000 0.000 0.302 57 T C 0.071 174.785 174.700 0.023 0.000 1.045 57 T CA -0.362 61.748 62.100 0.017 0.000 1.114 57 T CB 0.946 69.829 68.868 0.024 0.000 0.965 57 T HN 0.293 nan 8.240 nan 0.000 0.540 58 V N 2.153 122.086 119.914 0.033 0.000 2.577 58 V HA 0.462 4.582 4.120 -0.000 0.000 0.303 58 V C 1.488 177.620 176.094 0.065 0.000 1.042 58 V CA -0.864 61.460 62.300 0.040 0.000 0.872 58 V CB 1.402 33.244 31.823 0.032 0.000 0.998 58 V HN 1.003 nan 8.190 nan 0.000 0.423 59 G N 3.086 111.920 108.800 0.058 0.000 2.547 59 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.221 59 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.221 59 G C 0.682 175.641 174.900 0.097 0.000 1.140 59 G CA 1.015 46.156 45.100 0.067 0.000 0.760 59 G HN 0.994 nan 8.290 nan 0.000 0.583 60 E N 0.158 120.413 120.200 0.091 0.000 2.214 60 E HA 0.088 4.438 4.350 -0.000 0.000 0.291 60 E C -0.052 176.665 176.600 0.195 0.000 1.137 60 E CA -0.857 55.614 56.400 0.118 0.000 1.175 60 E CB -1.293 28.457 29.700 0.083 0.000 1.071 60 E HN 0.395 nan 8.360 nan 0.000 0.467 61 F N 2.111 122.072 119.950 0.019 0.000 2.455 61 F HA -0.293 4.234 4.527 -0.000 0.000 0.162 61 F C -0.448 175.368 175.800 0.027 0.000 1.075 61 F CA 0.618 58.629 58.000 0.019 0.000 0.794 61 F CB -0.195 38.815 39.000 0.017 0.000 0.629 61 F HN 0.507 nan 8.300 nan 0.000 0.825 62 D N 2.801 123.250 120.400 0.083 0.000 3.220 62 D HA 0.158 4.798 4.640 -0.000 0.000 0.309 62 D C 0.833 177.133 176.300 -0.001 0.000 1.276 62 D CA -0.046 53.935 54.000 -0.031 0.000 0.736 62 D CB -0.013 40.788 40.800 0.002 0.000 1.304 62 D HN 0.399 nan 8.370 nan 0.000 0.582 63 I N -2.327 118.250 120.570 0.011 0.000 2.852 63 I HA 0.296 4.466 4.170 -0.000 0.000 0.264 63 I C 1.158 177.274 176.117 -0.002 0.000 1.179 63 I CA -0.196 61.123 61.300 0.030 0.000 1.480 63 I CB 0.049 38.095 38.000 0.076 0.000 1.111 63 I HN -0.095 nan 8.210 nan 0.000 0.441 64 R N 2.960 123.437 120.500 -0.039 0.000 2.399 64 R HA -0.043 4.297 4.340 -0.000 0.000 0.324 64 R C 1.186 177.466 176.300 -0.034 0.000 1.030 64 R CA 0.243 56.319 56.100 -0.041 0.000 0.984 64 R CB 0.396 30.652 30.300 -0.074 0.000 0.961 64 R HN 0.488 nan 8.270 nan 0.000 0.433 65 E N 3.140 123.328 120.200 -0.019 0.000 2.001 65 E HA -0.082 4.268 4.350 -0.000 0.000 0.195 65 E C 0.320 176.908 176.600 -0.021 0.000 1.002 65 E CA 1.189 57.580 56.400 -0.017 0.000 0.819 65 E CB -0.141 29.553 29.700 -0.010 0.000 0.769 65 E HN 0.759 nan 8.360 nan 0.000 0.454 66 G N 1.723 110.512 108.800 -0.019 0.000 2.444 66 G HA2 0.278 4.238 3.960 -0.000 0.000 0.303 66 G HA3 0.278 4.238 3.960 -0.000 0.000 0.303 66 G C -1.138 173.748 174.900 -0.023 0.000 1.032 66 G CA 0.062 45.150 45.100 -0.019 0.000 1.137 66 G HN 0.409 nan 8.290 nan 0.000 0.430 67 D N 1.661 122.045 120.400 -0.026 0.000 2.751 67 D HA 0.135 4.775 4.640 -0.000 0.000 0.236 67 D C -3.346 172.938 176.300 -0.027 0.000 1.196 67 D CA -1.447 52.536 54.000 -0.028 0.000 0.741 67 D CB 0.721 41.498 40.800 -0.039 0.000 1.474 67 D HN 0.091 nan 8.370 nan 0.000 0.452 68 P HA 0.156 nan 4.420 nan 0.000 0.261 68 P C 0.246 177.528 177.300 -0.030 0.000 1.165 68 P CA 0.372 63.459 63.100 -0.021 0.000 0.759 68 P CB 0.514 32.206 31.700 -0.013 0.000 0.772 69 I N 0.836 121.381 120.570 -0.042 0.000 5.157 69 I HA 0.285 4.455 4.170 -0.000 0.000 0.350 69 I C 0.903 176.968 176.117 -0.088 0.000 1.233 69 I CA 0.061 61.315 61.300 -0.076 0.000 1.476 69 I CB 0.923 38.891 38.000 -0.054 0.000 1.619 69 I HN 0.484 nan 8.210 nan 0.000 0.557 70 G N 1.205 109.980 108.800 -0.041 0.000 2.550 70 G HA2 0.772 4.732 3.960 -0.000 0.000 0.293 70 G HA3 0.772 4.732 3.960 -0.000 0.000 0.293 70 G C -2.085 172.817 174.900 0.004 0.000 1.402 70 G CA -0.023 45.053 45.100 -0.040 0.000 0.784 70 G HN 0.111 nan 8.290 nan 0.000 0.482 71 A N 0.092 122.916 122.820 0.006 0.000 2.465 71 A HA 0.755 5.075 4.320 -0.000 0.000 0.292 71 A C -0.360 177.256 177.584 0.053 0.000 1.041 71 A CA -0.427 51.621 52.037 0.018 0.000 0.718 71 A CB 1.307 20.293 19.000 -0.024 0.000 1.266 71 A HN 1.134 nan 8.150 nan 0.000 0.403 72 K N 0.367 120.803 120.400 0.059 0.000 2.245 72 K HA 0.892 5.212 4.320 -0.000 0.000 0.234 72 K C -1.173 175.409 176.600 -0.030 0.000 1.021 72 K CA -0.847 55.466 56.287 0.044 0.000 0.898 72 K CB 2.024 34.522 32.500 -0.003 0.000 1.163 72 K HN 0.411 nan 8.250 nan 0.000 0.459 73 V N 1.300 121.171 119.914 -0.072 0.000 2.559 73 V HA 0.154 4.274 4.120 -0.000 0.000 0.289 73 V C -0.909 175.099 176.094 -0.144 0.000 1.036 73 V CA -0.870 61.367 62.300 -0.105 0.000 0.887 73 V CB 1.562 33.309 31.823 -0.126 0.000 1.022 73 V HN 0.990 nan 8.190 nan 0.000 0.442 74 T N 3.759 118.245 114.554 -0.114 0.000 2.794 74 T HA 0.680 5.030 4.350 -0.000 0.000 0.304 74 T C -0.339 174.294 174.700 -0.112 0.000 0.973 74 T CA -0.329 61.700 62.100 -0.118 0.000 0.972 74 T CB 0.297 69.114 68.868 -0.085 0.000 0.952 74 T HN 0.352 nan 8.240 nan 0.000 0.509 75 L N 3.848 124.984 121.223 -0.147 0.000 2.312 75 L HA 0.599 4.939 4.340 -0.000 0.000 0.281 75 L C 0.851 177.677 176.870 -0.073 0.000 1.070 75 L CA -0.855 53.916 54.840 -0.115 0.000 0.805 75 L CB 1.196 43.157 42.059 -0.164 0.000 1.174 75 L HN 0.567 nan 8.230 nan 0.000 0.434 76 R N 1.734 122.211 120.500 -0.039 0.000 2.888 76 R HA 0.449 4.789 4.340 -0.000 0.000 0.266 76 R C -1.121 175.181 176.300 0.002 0.000 1.020 76 R CA -1.024 55.065 56.100 -0.018 0.000 0.963 76 R CB 1.742 32.034 30.300 -0.014 0.000 1.197 76 R HN 0.655 nan 8.270 nan 0.000 0.481 77 D N 0.825 121.233 120.400 0.013 0.000 0.000 77 D HA -0.228 4.412 4.640 -0.000 0.000 0.000 77 D C -0.190 176.131 176.300 0.035 0.000 0.000 77 D CA 2.110 56.126 54.000 0.025 0.000 0.000 77 D CB 0.224 41.036 40.800 0.019 0.000 0.000 77 D HN 0.891 nan 8.370 nan 0.000 0.000 78 E N -1.387 nan 120.200 nan 0.000 0.000 78 E HA 0.139 4.489 4.350 -0.000 0.000 0.000 78 E C 0.782 177.408 176.600 0.043 0.000 0.000 78 E CA -0.459 55.961 56.400 0.033 0.000 0.000 78 E CB -0.293 29.423 29.700 0.026 0.000 0.000 78 E HN 0.107 nan 8.360 nan 0.000 0.000 79 M N 0.077 119.698 119.600 0.035 0.000 2.153 79 M HA -0.277 4.203 4.480 -0.000 0.000 0.253 79 M C 2.155 178.497 176.300 0.071 0.000 1.081 79 M CA 2.588 57.913 55.300 0.042 0.000 1.076 79 M CB -1.515 31.090 32.600 0.010 0.000 1.350 79 M HN 0.700 nan 8.290 nan 0.000 0.401 80 A N -0.126 122.728 122.820 0.056 0.000 1.872 80 A HA -0.140 4.180 4.320 -0.000 0.000 0.214 80 A C 2.094 179.781 177.584 0.173 0.000 1.187 80 A CA 1.530 53.616 52.037 0.083 0.000 0.614 80 A CB -0.555 18.471 19.000 0.045 0.000 0.826 80 A HN 0.573 nan 8.150 nan 0.000 0.442 81 E N 0.008 120.279 120.200 0.119 0.000 2.017 81 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 81 E C 1.917 178.569 176.600 0.086 0.000 0.997 81 E CA 1.321 57.780 56.400 0.098 0.000 0.804 81 E CB -0.348 29.384 29.700 0.054 0.000 0.757 81 E HN 0.697 nan 8.360 nan 0.000 0.448 82 E N 0.145 120.388 120.200 0.072 0.000 2.253 82 E HA -0.244 4.106 4.350 -0.000 0.000 0.202 82 E C 1.775 178.427 176.600 0.086 0.000 1.014 82 E CA 1.088 57.520 56.400 0.053 0.000 0.823 82 E CB -0.246 29.488 29.700 0.057 0.000 0.736 82 E HN 0.209 nan 8.360 nan 0.000 0.478 83 F N 1.180 121.134 119.950 0.008 0.000 2.049 83 F HA -0.069 4.458 4.527 -0.000 0.000 0.288 83 F C 2.084 177.909 175.800 0.043 0.000 1.141 83 F CA 1.037 59.051 58.000 0.024 0.000 1.165 83 F CB -0.438 38.577 39.000 0.025 0.000 1.012 83 F HN -0.157 nan 8.300 nan 0.000 0.475 84 L N 0.469 121.829 121.223 0.229 0.000 2.123 84 L HA -0.369 3.971 4.340 -0.000 0.000 0.217 84 L C 2.545 179.390 176.870 -0.042 0.000 1.081 84 L CA 1.798 56.717 54.840 0.132 0.000 0.772 84 L CB -1.028 41.174 42.059 0.238 0.000 0.890 84 L HN 0.421 nan 8.230 nan 0.000 0.437 85 Q N -0.584 119.169 119.800 -0.077 0.000 2.045 85 Q HA -0.231 4.109 4.340 -0.000 0.000 0.206 85 Q C 2.047 177.958 176.000 -0.148 0.000 0.991 85 Q CA 2.400 58.112 55.803 -0.151 0.000 0.851 85 Q CB -0.306 28.331 28.738 -0.168 0.000 0.911 85 Q HN 0.687 nan 8.270 nan 0.000 0.418 86 T N -2.996 111.454 114.554 -0.173 0.000 3.081 86 T HA 0.390 4.740 4.350 -0.000 0.000 0.250 86 T C 1.527 176.084 174.700 -0.239 0.000 1.100 86 T CA 0.404 62.400 62.100 -0.174 0.000 1.038 86 T CB 0.428 69.204 68.868 -0.153 0.000 0.962 86 T HN 0.234 nan 8.240 nan 0.000 0.516 87 A N 1.576 124.196 122.820 -0.334 0.000 1.901 87 A HA 0.433 4.753 4.320 -0.000 0.000 0.210 87 A C 2.191 179.701 177.584 -0.124 0.000 1.208 87 A CA 0.223 52.058 52.037 -0.338 0.000 0.644 87 A CB -0.662 17.900 19.000 -0.731 0.000 0.863 87 A HN 0.418 nan 8.150 nan 0.000 0.454 88 L N -0.202 120.943 121.223 -0.130 0.000 2.042 88 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 88 L C -0.618 176.097 176.870 -0.259 0.000 1.076 88 L CA 1.546 56.218 54.840 -0.280 0.000 0.749 88 L CB -1.460 40.536 42.059 -0.106 0.000 0.893 88 L HN 0.224 nan 8.230 nan 0.000 0.432 89 P HA -0.174 nan 4.420 nan 0.000 0.222 89 P C 1.351 178.593 177.300 -0.098 0.000 1.142 89 P CA 1.256 64.298 63.100 -0.098 0.000 0.788 89 P CB -0.006 31.655 31.700 -0.065 0.000 0.767 90 L N -3.058 118.097 121.223 -0.112 0.000 2.612 90 L HA 0.278 4.618 4.340 -0.000 0.000 0.230 90 L C 0.943 177.779 176.870 -0.057 0.000 1.140 90 L CA -0.346 54.462 54.840 -0.053 0.000 0.896 90 L CB -0.434 41.627 42.059 0.003 0.000 1.065 90 L HN -0.104 nan 8.230 nan 0.000 0.447 91 A N 0.008 122.719 122.820 -0.181 0.000 2.454 91 A HA 0.569 4.889 4.320 -0.000 0.000 0.302 91 A C -0.528 176.978 177.584 -0.129 0.000 1.079 91 A CA -0.504 51.431 52.037 -0.172 0.000 0.731 91 A CB 1.183 19.905 19.000 -0.462 0.000 1.299 91 A HN 0.186 nan 8.150 nan 0.000 0.413 92 E N 2.058 122.233 120.200 -0.042 0.000 2.373 92 E HA 0.312 4.662 4.350 -0.000 0.000 0.233 92 E C -0.643 175.965 176.600 0.013 0.000 1.035 92 E CA -0.226 56.163 56.400 -0.017 0.000 0.930 92 E CB 0.351 30.055 29.700 0.007 0.000 1.278 92 E HN 0.569 nan 8.360 nan 0.000 0.452 93 L N 1.487 122.706 121.223 -0.007 0.000 2.516 93 L HA 0.168 4.508 4.340 -0.000 0.000 0.288 93 L C 0.432 177.363 176.870 0.102 0.000 1.246 93 L CA 0.298 55.177 54.840 0.064 0.000 0.844 93 L CB 0.134 42.212 42.059 0.033 0.000 1.106 93 L HN 0.408 nan 8.230 nan 0.000 0.509 94 A N 0.821 123.754 122.820 0.189 0.000 2.594 94 A HA 0.482 4.802 4.320 -0.000 0.000 0.295 94 A C 0.479 178.211 177.584 0.247 0.000 1.071 94 A CA -0.345 51.784 52.037 0.154 0.000 0.685 94 A CB 1.141 20.209 19.000 0.112 0.000 1.285 94 A HN 0.717 nan 8.150 nan 0.000 0.405 95 T N 1.071 115.693 114.554 0.114 0.000 2.665 95 T HA -0.217 4.133 4.350 -0.000 0.000 0.268 95 T C 2.282 177.108 174.700 0.211 0.000 1.035 95 T CA 2.713 64.858 62.100 0.075 0.000 1.151 95 T CB -0.489 68.376 68.868 -0.005 0.000 0.862 95 T HN 1.346 nan 8.240 nan 0.000 0.438 96 S N 2.091 117.889 115.700 0.163 0.000 2.400 96 S HA -0.211 4.259 4.470 -0.000 0.000 0.232 96 S C 1.811 176.529 174.600 0.197 0.000 1.025 96 S CA 1.042 59.333 58.200 0.152 0.000 0.993 96 S CB -0.681 62.581 63.200 0.104 0.000 0.808 96 S HN 0.599 nan 8.310 nan 0.000 0.478 97 Q N 0.263 120.209 119.800 0.244 0.000 2.491 97 Q HA 0.252 4.592 4.340 -0.000 0.000 0.214 97 Q C -0.941 175.137 176.000 0.130 0.000 0.970 97 Q CA 0.146 56.059 55.803 0.184 0.000 0.960 97 Q CB -0.227 28.613 28.738 0.170 0.000 0.996 97 Q HN 0.559 nan 8.270 nan 0.000 0.524 98 F N 0.245 120.272 119.950 0.127 0.000 2.480 98 F HA 0.192 4.719 4.527 -0.000 0.000 0.329 98 F C 0.353 176.217 175.800 0.107 0.000 1.091 98 F CA -1.818 56.270 58.000 0.146 0.000 0.972 98 F CB 1.272 40.333 39.000 0.102 0.000 1.150 98 F HN -0.125 nan 8.300 nan 0.000 0.467 99 D N 1.451 121.995 120.400 0.240 0.000 2.341 99 D HA 0.087 4.727 4.640 -0.000 0.000 0.245 99 D C 0.582 176.980 176.300 0.163 0.000 1.106 99 D CA 0.020 54.110 54.000 0.151 0.000 0.905 99 D CB 1.027 41.880 40.800 0.088 0.000 1.202 99 D HN 0.515 nan 8.370 nan 0.000 0.426 100 D N 0.926 121.391 120.400 0.108 0.000 2.104 100 D HA -0.148 4.492 4.640 -0.000 0.000 0.194 100 D C 1.578 177.930 176.300 0.085 0.000 0.994 100 D CA 1.651 55.704 54.000 0.089 0.000 0.830 100 D CB -0.249 40.589 40.800 0.063 0.000 0.959 100 D HN 0.473 nan 8.370 nan 0.000 0.452 101 T N -0.929 113.669 114.554 0.074 0.000 3.077 101 T HA 0.149 4.499 4.350 -0.000 0.000 0.269 101 T C 1.421 176.163 174.700 0.069 0.000 1.146 101 T CA 1.055 63.191 62.100 0.059 0.000 1.091 101 T CB -0.180 68.713 68.868 0.042 0.000 0.892 101 T HN 0.414 nan 8.240 nan 0.000 0.533 102 G N 1.360 110.237 108.800 0.128 0.000 2.167 102 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.194 102 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.194 102 G C -0.290 174.761 174.900 0.251 0.000 1.027 102 G CA -0.523 44.692 45.100 0.192 0.000 0.717 102 G HN 0.544 nan 8.290 nan 0.000 0.501 103 N N -0.858 117.971 118.700 0.215 0.000 2.525 103 N HA 0.894 5.633 4.740 -0.000 0.000 0.288 103 N C -0.605 174.974 175.510 0.115 0.000 1.242 103 N CA -0.646 52.486 53.050 0.138 0.000 0.905 103 N CB 1.359 39.844 38.487 -0.004 0.000 1.258 103 N HN 0.562 nan 8.380 nan 0.000 0.551 104 F N -1.809 117.984 119.950 -0.263 0.000 2.672 104 F HA 0.572 5.099 4.527 -0.000 0.000 0.311 104 F C -1.265 174.402 175.800 -0.222 0.000 1.113 104 F CA -0.815 56.888 58.000 -0.495 0.000 0.996 104 F CB 1.453 39.648 39.000 -1.343 0.000 1.286 104 F HN 0.233 nan 8.300 nan 0.000 0.441 105 S N 3.677 119.275 115.700 -0.171 0.000 2.672 105 S HA 0.777 5.247 4.470 -0.000 0.000 0.291 105 S C -1.046 173.540 174.600 -0.023 0.000 1.145 105 S CA -0.601 57.457 58.200 -0.237 0.000 1.013 105 S CB 0.578 63.638 63.200 -0.233 0.000 1.017 105 S HN 0.761 nan 8.310 nan 0.000 0.487 106 F N 2.578 122.523 119.950 -0.009 0.000 2.611 106 F HA 1.005 5.532 4.527 -0.000 0.000 0.374 106 F C 0.660 176.484 175.800 0.040 0.000 1.110 106 F CA -0.244 57.786 58.000 0.049 0.000 1.090 106 F CB 0.019 39.083 39.000 0.106 0.000 1.388 106 F HN 0.964 nan 8.300 nan 0.000 0.501 129 D N 4.452 124.827 120.400 -0.041 0.000 2.350 129 D HA 0.560 5.200 4.640 -0.000 0.000 0.245 129 D C -0.914 175.275 176.300 -0.186 0.000 1.036 129 D CA -0.309 53.642 54.000 -0.082 0.000 0.848 129 D CB 3.248 44.050 40.800 0.004 0.000 1.307 129 D HN 0.190 nan 8.370 nan 0.000 0.469 130 V N 2.030 121.684 119.914 -0.434 0.000 2.409 130 V HA 0.269 4.389 4.120 -0.000 0.000 0.290 130 V C -0.128 175.559 176.094 -0.678 0.000 1.017 130 V CA -0.462 61.486 62.300 -0.586 0.000 0.841 130 V CB 1.693 32.994 31.823 -0.869 0.000 1.003 130 V HN 0.544 nan 8.190 nan 0.000 0.426 131 T N 4.056 118.346 114.554 -0.440 0.000 2.824 131 T HA 0.650 5.000 4.350 -0.000 0.000 0.280 131 T C -0.318 174.129 174.700 -0.421 0.000 0.995 131 T CA -0.569 61.280 62.100 -0.419 0.000 1.009 131 T CB 1.922 70.616 68.868 -0.290 0.000 0.955 131 T HN 0.280 nan 8.240 nan 0.000 0.452 132 V N 3.496 123.058 119.914 -0.587 0.000 2.378 132 V HA 0.369 4.489 4.120 -0.000 0.000 0.288 132 V C 0.124 176.024 176.094 -0.323 0.000 1.016 132 V CA -0.941 61.059 62.300 -0.499 0.000 0.840 132 V CB 1.218 32.529 31.823 -0.852 0.000 0.994 132 V HN 0.910 nan 8.190 nan 0.000 0.431 133 N N 5.191 123.779 118.700 -0.187 0.000 2.462 133 N HA 0.509 5.249 4.740 -0.000 0.000 0.242 133 N C -1.025 174.410 175.510 -0.124 0.000 1.010 133 N CA -0.492 52.471 53.050 -0.145 0.000 0.939 133 N CB 0.732 39.134 38.487 -0.143 0.000 1.127 133 N HN 0.578 nan 8.380 nan 0.000 0.509 134 L N 3.232 124.398 121.223 -0.095 0.000 2.322 134 L HA 0.662 5.002 4.340 -0.000 0.000 0.279 134 L C -0.182 176.546 176.870 -0.236 0.000 1.036 134 L CA -0.656 54.108 54.840 -0.127 0.000 0.807 134 L CB 1.728 43.779 42.059 -0.015 0.000 1.226 134 L HN 0.219 nan 8.230 nan 0.000 0.433 135 V N 3.023 122.754 119.914 -0.306 0.000 3.216 135 V HA 0.473 4.593 4.120 -0.000 0.000 0.302 135 V C -0.971 174.961 176.094 -0.271 0.000 1.286 135 V CA -0.752 61.336 62.300 -0.354 0.000 1.048 135 V CB 2.933 34.366 31.823 -0.651 0.000 1.081 135 V HN 0.716 nan 8.190 nan 0.000 0.442 136 R N 3.515 123.888 120.500 -0.211 0.000 2.410 136 R HA 0.327 4.667 4.340 -0.000 0.000 0.288 136 R C -1.779 174.487 176.300 -0.056 0.000 1.051 136 R CA -1.269 54.715 56.100 -0.194 0.000 1.021 136 R CB 1.027 31.099 30.300 -0.381 0.000 1.032 136 R HN 0.548 nan 8.270 nan 0.000 0.481 137 P HA -0.275 nan 4.420 nan 0.000 0.223 137 P C 0.675 178.039 177.300 0.107 0.000 1.073 137 P CA 1.772 64.892 63.100 0.033 0.000 1.008 137 P CB -0.026 31.691 31.700 0.029 0.000 0.760 138 G N -2.467 106.441 108.800 0.181 0.000 3.541 138 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.253 138 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.253 138 G C 0.449 175.476 174.900 0.211 0.000 1.017 138 G CA -0.245 44.956 45.100 0.168 0.000 1.832 138 G HN 0.194 nan 8.290 nan 0.000 0.649 139 Y N 1.022 121.357 120.300 0.058 0.000 2.373 139 Y HA -0.046 4.504 4.550 -0.000 0.000 0.293 139 Y C 2.594 178.509 175.900 0.025 0.000 1.129 139 Y CA 0.800 58.927 58.100 0.045 0.000 1.226 139 Y CB -0.010 38.460 38.460 0.016 0.000 1.000 139 Y HN 0.404 nan 8.280 nan 0.000 0.549 140 R N -0.171 120.344 120.500 0.026 0.000 2.153 140 R HA -0.187 4.153 4.340 -0.000 0.000 0.252 140 R C 1.669 177.896 176.300 -0.120 0.000 1.158 140 R CA 1.953 58.017 56.100 -0.059 0.000 0.975 140 R CB -0.596 29.701 30.300 -0.004 0.000 0.871 140 R HN 0.291 nan 8.270 nan 0.000 0.450 141 V N 0.304 120.160 119.914 -0.096 0.000 3.099 141 V HA -0.193 3.927 4.120 -0.000 0.000 0.269 141 V C 1.675 177.681 176.094 -0.146 0.000 1.150 141 V CA 1.737 63.980 62.300 -0.096 0.000 1.165 141 V CB -0.436 31.346 31.823 -0.068 0.000 0.756 141 V HN 0.537 nan 8.190 nan 0.000 0.527 142 A N -1.625 121.038 122.820 -0.261 0.000 2.571 142 A HA 0.342 4.662 4.320 -0.000 0.000 0.274 142 A C 1.447 178.847 177.584 -0.307 0.000 1.196 142 A CA -0.183 51.678 52.037 -0.294 0.000 0.957 142 A CB 0.304 19.072 19.000 -0.386 0.000 1.150 142 A HN 0.259 nan 8.150 nan 0.000 0.539 143 K N 0.276 120.526 120.400 -0.250 0.000 2.521 143 K HA 0.131 4.451 4.320 -0.000 0.000 0.213 143 K C 0.579 177.124 176.600 -0.091 0.000 1.223 143 K CA 0.033 56.221 56.287 -0.164 0.000 1.013 143 K CB 0.742 33.153 32.500 -0.149 0.000 1.017 143 K HN 0.763 nan 8.250 nan 0.000 0.591 144 R N 0.406 120.855 120.500 -0.086 0.000 2.541 144 R HA 0.305 4.645 4.340 -0.000 0.000 0.263 144 R C -0.084 176.187 176.300 -0.050 0.000 1.112 144 R CA -0.437 55.630 56.100 -0.055 0.000 1.170 144 R CB 0.596 30.867 30.300 -0.047 0.000 1.167 144 R HN -0.327 nan 8.270 nan 0.000 0.582 145 D N 0.379 120.757 120.400 -0.037 0.000 2.232 145 D HA -0.005 4.635 4.640 -0.000 0.000 0.220 145 D C -0.172 176.110 176.300 -0.031 0.000 0.982 145 D CA 1.048 55.028 54.000 -0.032 0.000 0.892 145 D CB -0.039 40.746 40.800 -0.025 0.000 1.040 145 D HN 0.392 nan 8.370 nan 0.000 0.463 146 K N 1.078 121.462 120.400 -0.027 0.000 2.448 146 K HA 0.314 4.634 4.320 -0.000 0.000 0.278 146 K C 0.584 177.167 176.600 -0.028 0.000 1.009 146 K CA 0.403 56.676 56.287 -0.024 0.000 0.995 146 K CB 0.531 33.019 32.500 -0.020 0.000 0.917 146 K HN 0.132 nan 8.250 nan 0.000 0.481 147 A N 1.765 124.569 122.820 -0.026 0.000 2.714 147 A HA -0.243 4.077 4.320 -0.000 0.000 0.305 147 A C 0.674 178.237 177.584 -0.035 0.000 1.520 147 A CA 1.098 53.118 52.037 -0.028 0.000 0.879 147 A CB -2.350 16.636 19.000 -0.024 0.000 0.976 147 A HN 0.866 nan 8.150 nan 0.000 0.487 148 S N -1.586 114.089 115.700 -0.042 0.000 2.580 148 S HA 0.545 5.015 4.470 -0.000 0.000 0.261 148 S C 0.173 174.741 174.600 -0.053 0.000 1.366 148 S CA 0.692 58.858 58.200 -0.056 0.000 0.996 148 S CB 1.005 64.166 63.200 -0.064 0.000 0.902 148 S HN 1.258 nan 8.310 nan 0.000 0.566 149 R N -0.623 119.838 120.500 -0.065 0.000 2.692 149 R HA 0.528 4.868 4.340 -0.000 0.000 0.269 149 R C -1.058 175.203 176.300 -0.064 0.000 1.030 149 R CA -0.240 55.828 56.100 -0.054 0.000 0.882 149 R CB 1.857 32.129 30.300 -0.046 0.000 1.250 149 R HN 0.801 nan 8.270 nan 0.000 0.465 150 S N 2.023 117.697 115.700 -0.043 0.000 2.584 150 S HA 0.460 4.930 4.470 -0.000 0.000 0.273 150 S C 0.006 174.599 174.600 -0.012 0.000 1.311 150 S CA -0.607 57.573 58.200 -0.032 0.000 1.034 150 S CB 0.347 63.540 63.200 -0.011 0.000 0.939 150 S HN 0.380 nan 8.310 nan 0.000 0.513 151 I N 5.399 125.980 120.570 0.018 0.000 2.471 151 I HA 0.245 4.415 4.170 -0.000 0.000 0.286 151 I C -1.970 174.196 176.117 0.082 0.000 1.079 151 I CA -2.368 58.977 61.300 0.073 0.000 1.398 151 I CB 0.066 38.175 38.000 0.181 0.000 1.403 151 I HN 0.441 nan 8.210 nan 0.000 0.530 152 P HA 0.030 nan 4.420 nan 0.000 0.265 152 P C 1.139 178.498 177.300 0.098 0.000 1.193 152 P CA 0.071 63.209 63.100 0.063 0.000 0.765 152 P CB 0.410 32.133 31.700 0.037 0.000 0.823 153 T N 0.073 114.671 114.554 0.072 0.000 2.918 153 T HA -0.218 4.132 4.350 -0.000 0.000 0.271 153 T C 1.077 175.825 174.700 0.080 0.000 1.104 153 T CA 1.311 63.454 62.100 0.071 0.000 1.114 153 T CB -0.509 68.389 68.868 0.050 0.000 0.855 153 T HN 0.269 nan 8.240 nan 0.000 0.518 154 K N -0.143 120.313 120.400 0.094 0.000 2.365 154 K HA 0.145 4.465 4.320 -0.000 0.000 0.197 154 K C 1.835 178.529 176.600 0.157 0.000 1.042 154 K CA 0.643 56.992 56.287 0.103 0.000 0.987 154 K CB -0.192 32.364 32.500 0.093 0.000 0.779 154 K HN 0.459 nan 8.250 nan 0.000 0.484 155 H N 0.189 119.286 119.070 0.045 0.000 2.586 155 H HA 0.242 4.798 4.556 -0.000 0.000 0.273 155 H C -0.171 175.189 175.328 0.052 0.000 0.997 155 H CA -0.169 55.910 56.048 0.051 0.000 1.177 155 H CB 0.451 30.247 29.762 0.057 0.000 1.471 155 H HN -0.145 nan 8.280 nan 0.000 0.538 156 R N 0.612 121.168 120.500 0.095 0.000 2.641 156 R HA 0.115 4.455 4.340 -0.000 0.000 0.269 156 R C -0.400 175.897 176.300 -0.005 0.000 1.074 156 R CA -0.780 55.349 56.100 0.049 0.000 1.133 156 R CB 0.642 30.982 30.300 0.067 0.000 1.029 156 R HN 0.143 nan 8.270 nan 0.000 0.488 157 L N 2.112 123.321 121.223 -0.023 0.000 2.349 157 L HA 0.203 4.543 4.340 -0.000 0.000 0.275 157 L C -0.540 176.338 176.870 0.014 0.000 1.115 157 L CA -0.034 54.789 54.840 -0.027 0.000 0.820 157 L CB 0.602 42.632 42.059 -0.048 0.000 1.135 157 L HN 0.460 nan 8.230 nan 0.000 0.445 158 N N 5.035 123.745 118.700 0.017 0.000 2.492 158 N HA 0.467 5.207 4.740 -0.000 0.000 0.289 158 N C -2.098 173.431 175.510 0.032 0.000 1.133 158 N CA -1.365 51.700 53.050 0.026 0.000 0.961 158 N CB 0.690 39.185 38.487 0.015 0.000 1.186 158 N HN 0.371 nan 8.380 nan 0.000 0.493 159 P HA -0.228 nan 4.420 nan 0.000 0.213 159 P C 0.718 177.955 177.300 -0.106 0.000 1.170 159 P CA 1.865 64.971 63.100 0.010 0.000 0.902 159 P CB 0.119 31.826 31.700 0.010 0.000 0.789 160 A N -0.510 122.257 122.820 -0.088 0.000 1.933 160 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 160 A C 2.082 179.627 177.584 -0.066 0.000 1.175 160 A CA 1.879 53.851 52.037 -0.108 0.000 0.628 160 A CB -1.446 17.514 19.000 -0.066 0.000 0.814 160 A HN 0.122 nan 8.150 nan 0.000 0.444 161 D N -0.140 120.249 120.400 -0.019 0.000 2.218 161 D HA -0.029 4.611 4.640 -0.000 0.000 0.204 161 D C 2.125 178.456 176.300 0.050 0.000 0.976 161 D CA 1.223 55.234 54.000 0.018 0.000 0.853 161 D CB -0.024 40.787 40.800 0.018 0.000 0.939 161 D HN 0.466 nan 8.370 nan 0.000 0.481 162 A N 0.591 123.436 122.820 0.040 0.000 1.843 162 A HA -0.064 4.256 4.320 -0.000 0.000 0.213 162 A C 2.531 180.171 177.584 0.094 0.000 1.202 162 A CA 0.666 52.783 52.037 0.134 0.000 0.607 162 A CB -0.794 18.351 19.000 0.241 0.000 0.847 162 A HN 0.070 nan 8.150 nan 0.000 0.445 163 V N 0.459 120.249 119.914 -0.206 0.000 2.231 163 V HA -0.369 3.751 4.120 -0.000 0.000 0.250 163 V C 3.072 179.101 176.094 -0.109 0.000 1.058 163 V CA 2.386 64.468 62.300 -0.363 0.000 1.022 163 V CB -1.545 29.968 31.823 -0.517 0.000 0.640 163 V HN 0.646 nan 8.190 nan 0.000 0.445 164 A N -0.289 122.497 122.820 -0.057 0.000 1.870 164 A HA -0.337 3.983 4.320 -0.000 0.000 0.219 164 A C 2.096 179.714 177.584 0.055 0.000 1.224 164 A CA 2.603 54.639 52.037 -0.002 0.000 0.650 164 A CB -0.989 18.026 19.000 0.025 0.000 0.836 164 A HN 0.551 nan 8.150 nan 0.000 0.454 165 F N 0.833 120.780 119.950 -0.005 0.000 2.027 165 F HA -0.284 4.243 4.527 -0.000 0.000 0.297 165 F C 2.069 177.894 175.800 0.042 0.000 1.129 165 F CA 2.261 60.279 58.000 0.029 0.000 1.195 165 F CB -0.561 38.470 39.000 0.052 0.000 0.960 165 F HN 0.265 nan 8.300 nan 0.000 0.485 166 I N 0.323 120.968 120.570 0.125 0.000 2.069 166 I HA -0.365 3.804 4.170 -0.000 0.000 0.237 166 I C 2.493 178.557 176.117 -0.087 0.000 1.053 166 I CA 2.114 63.420 61.300 0.009 0.000 1.311 166 I CB -1.117 36.915 38.000 0.054 0.000 1.030 166 I HN 0.283 nan 8.210 nan 0.000 0.398 167 E N 0.816 120.976 120.200 -0.065 0.000 2.208 167 E HA -0.312 4.038 4.350 -0.000 0.000 0.202 167 E C 1.908 178.459 176.600 -0.081 0.000 1.014 167 E CA 1.600 57.956 56.400 -0.074 0.000 0.819 167 E CB -0.105 29.546 29.700 -0.083 0.000 0.735 167 E HN 0.357 nan 8.360 nan 0.000 0.469 168 S N -0.597 115.038 115.700 -0.108 0.000 2.803 168 S HA -0.002 4.468 4.470 -0.000 0.000 0.226 168 S C -0.496 174.030 174.600 -0.123 0.000 0.962 168 S CA 0.590 58.720 58.200 -0.117 0.000 0.968 168 S CB -0.093 63.035 63.200 -0.120 0.000 0.786 168 S HN 0.196 nan 8.310 nan 0.000 0.527 169 T N 1.908 116.420 114.554 -0.071 0.000 3.365 169 T HA 0.272 4.622 4.350 -0.000 0.000 0.290 169 T C -1.692 173.208 174.700 0.333 0.000 0.941 169 T CA -0.473 61.694 62.100 0.111 0.000 1.522 169 T CB -0.100 68.756 68.868 -0.020 0.000 0.865 169 T HN 0.254 nan 8.240 nan 0.000 0.572 170 Y N 1.160 121.409 120.300 -0.085 0.000 3.027 170 Y HA -0.105 4.445 4.550 -0.000 0.000 0.146 170 Y C 0.362 176.220 175.900 -0.071 0.000 1.924 170 Y CA 0.687 58.746 58.100 -0.068 0.000 1.039 170 Y CB -2.016 36.410 38.460 -0.058 0.000 1.555 170 Y HN 1.048 nan 8.280 nan 0.000 0.371 171 D N -3.085 117.321 120.400 0.009 0.000 3.006 171 D HA 0.483 5.123 4.640 -0.000 0.000 0.314 171 D C -1.276 174.998 176.300 -0.044 0.000 1.289 171 D CA -0.386 53.602 54.000 -0.019 0.000 0.714 171 D CB 0.196 40.983 40.800 -0.022 0.000 1.281 171 D HN 0.122 nan 8.370 nan 0.000 0.451 172 V N -0.624 119.262 119.914 -0.047 0.000 3.285 172 V HA 0.736 4.856 4.120 -0.000 0.000 0.302 172 V C 0.626 176.687 176.094 -0.056 0.000 1.247 172 V CA -0.077 62.192 62.300 -0.051 0.000 1.035 172 V CB 1.147 32.945 31.823 -0.043 0.000 1.223 172 V HN 0.908 nan 8.190 nan 0.000 0.475 173 E N -0.689 119.477 120.200 -0.056 0.000 2.808 173 E HA 0.599 4.949 4.350 -0.000 0.000 0.213 173 E C -0.399 176.177 176.600 -0.040 0.000 0.784 173 E CA -0.706 55.653 56.400 -0.068 0.000 1.154 173 E CB 0.582 30.227 29.700 -0.092 0.000 1.693 173 E HN 0.265 nan 8.360 nan 0.000 0.422 174 V N 0.000 119.885 119.914 -0.048 0.000 2.409 174 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 174 V CA 0.000 62.289 62.300 -0.019 0.000 1.235 174 V CB 0.000 31.810 31.823 -0.022 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556