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 3k8b_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHWSAEEKQL ITGLWGKVNV ADCGAEALAR LLIVYPWTQR FFASFGNLSS DATA SEQUENCE PTAILGNPMV RAHGKKVLTS FGDAVKNLDN IKNTFSQLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGDIL IIVLAAHFSK DFTPECQAAW QKLVRVVAHA LARKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.941 176.094 -0.255 0.000 1.182 1 V CA 0.000 62.126 62.300 -0.290 0.000 1.235 1 V CB 0.000 31.549 31.823 -0.457 0.000 1.184 2 H N 4.840 123.701 119.070 -0.348 0.000 2.467 2 H HA 0.681 5.242 4.556 0.008 0.000 0.331 2 H C -1.326 173.790 175.328 -0.353 0.000 1.120 2 H CA -0.282 55.625 56.048 -0.235 0.000 1.270 2 H CB 1.257 30.940 29.762 -0.131 0.000 1.466 2 H HN 0.620 nan 8.280 nan 0.000 0.504 3 W N 4.183 125.100 121.300 -0.637 0.000 2.600 3 W HA 0.336 5.002 4.660 0.010 0.000 0.325 3 W C -0.049 176.099 176.519 -0.617 0.000 1.034 3 W CA -0.872 56.189 57.345 -0.473 0.000 1.226 3 W CB 1.676 30.974 29.460 -0.271 0.000 1.379 3 W HN 0.769 nan 8.180 nan 0.000 0.466 4 S N 1.640 117.277 115.700 -0.105 0.000 2.617 4 S HA 0.456 4.933 4.470 0.012 0.000 0.259 4 S C 1.057 175.653 174.600 -0.006 0.000 1.301 4 S CA 0.157 58.326 58.200 -0.051 0.000 0.984 4 S CB 1.428 64.649 63.200 0.035 0.000 0.954 4 S HN 0.663 nan 8.310 nan 0.000 0.572 5 A N 0.371 123.192 122.820 0.003 0.000 2.072 5 A HA 0.165 4.491 4.320 0.012 0.000 0.216 5 A C 1.862 179.437 177.584 -0.016 0.000 1.156 5 A CA 0.888 52.919 52.037 -0.010 0.000 0.701 5 A CB -0.814 18.187 19.000 0.001 0.000 0.816 5 A HN 0.867 nan 8.150 nan 0.000 0.458 6 E N 0.214 120.414 120.200 0.001 0.000 2.112 6 E HA -0.088 4.269 4.350 0.012 0.000 0.190 6 E C 1.788 178.383 176.600 -0.009 0.000 0.979 6 E CA 1.202 57.601 56.400 -0.002 0.000 0.814 6 E CB -0.178 29.529 29.700 0.011 0.000 0.762 6 E HN 0.717 nan 8.360 nan 0.000 0.460 7 E N 0.861 121.072 120.200 0.018 0.000 2.051 7 E HA -0.177 4.180 4.350 0.012 0.000 0.192 7 E C 1.791 178.326 176.600 -0.108 0.000 0.991 7 E CA 1.098 57.520 56.400 0.038 0.000 0.799 7 E CB 0.057 29.904 29.700 0.244 0.000 0.748 7 E HN 0.117 nan 8.360 nan 0.000 0.449 8 K N 0.292 120.609 120.400 -0.139 0.000 2.020 8 K HA -0.262 4.065 4.320 0.012 0.000 0.212 8 K C 2.314 178.801 176.600 -0.190 0.000 1.050 8 K CA 1.589 57.732 56.287 -0.241 0.000 0.929 8 K CB -0.163 32.231 32.500 -0.176 0.000 0.714 8 K HN -0.029 nan 8.250 nan 0.000 0.443 9 Q N 1.186 120.920 119.800 -0.109 0.000 2.084 9 Q HA -0.046 4.301 4.340 0.012 0.000 0.202 9 Q C 1.889 177.846 176.000 -0.070 0.000 0.978 9 Q CA 1.297 57.056 55.803 -0.073 0.000 0.844 9 Q CB -0.193 28.520 28.738 -0.040 0.000 0.898 9 Q HN 0.287 nan 8.270 nan 0.000 0.426 10 L N -0.446 120.732 121.223 -0.076 0.000 2.187 10 L HA -0.175 4.172 4.340 0.012 0.000 0.213 10 L C 2.048 178.864 176.870 -0.090 0.000 1.100 10 L CA 0.975 55.779 54.840 -0.060 0.000 0.765 10 L CB -0.311 41.721 42.059 -0.045 0.000 0.904 10 L HN 0.317 nan 8.230 nan 0.000 0.437 11 I N -1.454 118.990 120.570 -0.211 0.000 2.499 11 I HA -0.164 4.013 4.170 0.012 0.000 0.243 11 I C 2.456 178.471 176.117 -0.171 0.000 1.085 11 I CA 0.833 61.906 61.300 -0.378 0.000 1.422 11 I CB -0.444 37.155 38.000 -0.668 0.000 1.165 11 I HN 0.092 nan 8.210 nan 0.000 0.440 12 T N 0.899 115.359 114.554 -0.156 0.000 2.653 12 T HA -0.206 4.151 4.350 0.012 0.000 0.268 12 T C 1.837 176.577 174.700 0.067 0.000 1.035 12 T CA 1.847 63.927 62.100 -0.033 0.000 1.154 12 T CB -0.867 67.960 68.868 -0.068 0.000 0.862 12 T HN 0.589 nan 8.240 nan 0.000 0.441 13 G N 0.914 109.732 108.800 0.030 0.000 2.432 13 G HA2 -0.102 3.865 3.960 0.012 0.000 0.219 13 G HA3 -0.102 3.865 3.960 0.012 0.000 0.219 13 G C 1.456 176.412 174.900 0.093 0.000 1.135 13 G CA 0.212 45.345 45.100 0.056 0.000 0.767 13 G HN 0.354 nan 8.290 nan 0.000 0.550 14 L N -0.330 120.954 121.223 0.101 0.000 2.127 14 L HA 0.131 4.478 4.340 0.012 0.000 0.203 14 L C 2.387 179.417 176.870 0.266 0.000 1.080 14 L CA 1.017 55.907 54.840 0.082 0.000 0.768 14 L CB -0.844 41.270 42.059 0.090 0.000 0.924 14 L HN 0.537 nan 8.230 nan 0.000 0.444 15 W N 1.382 122.789 121.300 0.178 0.000 2.321 15 W HA -0.199 4.466 4.660 0.009 0.000 0.306 15 W C 1.586 178.212 176.519 0.178 0.000 1.217 15 W CA 1.531 59.009 57.345 0.221 0.000 1.257 15 W CB -0.526 29.000 29.460 0.110 0.000 1.145 15 W HN 0.299 nan 8.180 nan 0.000 0.509 16 G N 0.699 109.564 108.800 0.109 0.000 2.740 16 G HA2 -0.223 3.744 3.960 0.012 0.000 0.208 16 G HA3 -0.223 3.744 3.960 0.012 0.000 0.208 16 G C 1.387 176.274 174.900 -0.022 0.000 1.148 16 G CA 0.593 45.691 45.100 -0.004 0.000 0.795 16 G HN 0.295 nan 8.290 nan 0.000 0.526 17 K N -0.966 119.464 120.400 0.050 0.000 2.491 17 K HA 0.236 4.563 4.320 0.012 0.000 0.211 17 K C 0.427 177.067 176.600 0.067 0.000 1.210 17 K CA -0.234 56.134 56.287 0.134 0.000 1.003 17 K CB 1.161 33.899 32.500 0.397 0.000 1.009 17 K HN 0.079 nan 8.250 nan 0.000 0.577 18 V N 2.791 122.715 119.914 0.016 0.000 2.673 18 V HA -0.055 4.072 4.120 0.012 0.000 0.303 18 V C 0.426 176.366 176.094 -0.257 0.000 1.046 18 V CA -0.148 62.071 62.300 -0.134 0.000 1.126 18 V CB 0.727 32.368 31.823 -0.304 0.000 0.934 18 V HN 0.295 nan 8.190 nan 0.000 0.487 19 N N 3.737 122.301 118.700 -0.227 0.000 2.448 19 N HA 0.085 4.832 4.740 0.012 0.000 0.250 19 N C 0.942 176.335 175.510 -0.195 0.000 1.136 19 N CA -0.191 52.748 53.050 -0.184 0.000 0.953 19 N CB 1.396 39.808 38.487 -0.125 0.000 1.251 19 N HN 0.521 nan 8.380 nan 0.000 0.502 20 V N 3.606 123.392 119.914 -0.213 0.000 2.332 20 V HA -0.283 3.844 4.120 0.012 0.000 0.248 20 V C 2.373 178.423 176.094 -0.073 0.000 1.055 20 V CA 2.260 64.470 62.300 -0.150 0.000 1.038 20 V CB -0.752 31.009 31.823 -0.103 0.000 0.651 20 V HN 0.711 nan 8.190 nan 0.000 0.450 21 A N 0.034 122.814 122.820 -0.066 0.000 1.845 21 A HA -0.247 4.079 4.320 0.012 0.000 0.215 21 A C 2.042 179.592 177.584 -0.056 0.000 1.195 21 A CA 2.079 54.088 52.037 -0.046 0.000 0.616 21 A CB -0.690 18.285 19.000 -0.041 0.000 0.832 21 A HN 0.530 nan 8.150 nan 0.000 0.443 22 D N -0.904 119.457 120.400 -0.066 0.000 2.224 22 D HA -0.064 4.582 4.640 0.012 0.000 0.205 22 D C 1.927 178.172 176.300 -0.092 0.000 0.965 22 D CA 0.888 54.858 54.000 -0.051 0.000 0.852 22 D CB -0.416 40.373 40.800 -0.018 0.000 0.947 22 D HN 0.407 nan 8.370 nan 0.000 0.494 23 C N 0.458 119.654 119.300 -0.173 0.000 2.450 23 C HA 0.032 4.499 4.460 0.012 0.000 0.279 23 C C 2.692 177.575 174.990 -0.178 0.000 1.335 23 C CA 1.006 59.850 59.018 -0.290 0.000 1.749 23 C CB -0.898 26.658 27.740 -0.306 0.000 1.963 23 C HN 0.435 nan 8.230 nan 0.000 0.501 24 G N -0.032 108.711 108.800 -0.095 0.000 2.411 24 G HA2 0.101 4.068 3.960 0.012 0.000 0.213 24 G HA3 0.101 4.068 3.960 0.012 0.000 0.213 24 G C 1.886 176.755 174.900 -0.053 0.000 1.166 24 G CA 0.849 45.920 45.100 -0.047 0.000 0.802 24 G HN 0.555 nan 8.290 nan 0.000 0.533 25 A N 1.222 124.009 122.820 -0.055 0.000 1.892 25 A HA -0.099 4.228 4.320 0.012 0.000 0.218 25 A C 2.155 179.712 177.584 -0.046 0.000 1.188 25 A CA 2.180 54.188 52.037 -0.050 0.000 0.631 25 A CB -0.414 18.559 19.000 -0.045 0.000 0.822 25 A HN 0.424 nan 8.150 nan 0.000 0.447 26 E N -0.494 119.676 120.200 -0.050 0.000 2.107 26 E HA 0.080 4.437 4.350 0.012 0.000 0.191 26 E C 2.230 178.801 176.600 -0.049 0.000 0.982 26 E CA 0.911 57.287 56.400 -0.040 0.000 0.809 26 E CB -0.267 29.425 29.700 -0.012 0.000 0.756 26 E HN 0.600 nan 8.360 nan 0.000 0.459 27 A N 0.490 123.269 122.820 -0.068 0.000 1.968 27 A HA -0.097 4.230 4.320 0.012 0.000 0.217 27 A C 2.070 179.651 177.584 -0.005 0.000 1.169 27 A CA 0.819 52.824 52.037 -0.052 0.000 0.638 27 A CB -0.301 18.648 19.000 -0.084 0.000 0.812 27 A HN 0.182 nan 8.150 nan 0.000 0.446 28 L N -0.739 120.478 121.223 -0.010 0.000 2.068 28 L HA 0.089 4.436 4.340 0.012 0.000 0.204 28 L C 2.826 179.685 176.870 -0.019 0.000 1.076 28 L CA 1.552 56.391 54.840 -0.002 0.000 0.753 28 L CB -0.609 41.430 42.059 -0.033 0.000 0.910 28 L HN 0.345 nan 8.230 nan 0.000 0.439 29 A N -0.028 122.773 122.820 -0.031 0.000 1.869 29 A HA -0.310 4.016 4.320 0.012 0.000 0.218 29 A C 2.388 179.951 177.584 -0.035 0.000 1.203 29 A CA 2.392 54.410 52.037 -0.031 0.000 0.638 29 A CB -0.708 18.272 19.000 -0.033 0.000 0.831 29 A HN 0.453 nan 8.150 nan 0.000 0.450 30 R N -1.122 119.352 120.500 -0.044 0.000 2.096 30 R HA -0.103 4.243 4.340 0.012 0.000 0.235 30 R C 2.167 178.416 176.300 -0.084 0.000 1.127 30 R CA 1.321 57.377 56.100 -0.074 0.000 0.968 30 R CB -0.666 29.594 30.300 -0.066 0.000 0.861 30 R HN 0.534 nan 8.270 nan 0.000 0.440 31 L N 0.795 122.020 121.223 0.005 0.000 2.051 31 L HA -0.213 4.134 4.340 0.012 0.000 0.214 31 L C 1.747 178.636 176.870 0.031 0.000 1.076 31 L CA 1.749 56.648 54.840 0.099 0.000 0.758 31 L CB -0.235 41.917 42.059 0.155 0.000 0.890 31 L HN 0.104 nan 8.230 nan 0.000 0.433 32 L N -1.073 120.151 121.223 0.002 0.000 2.341 32 L HA 0.023 4.370 4.340 0.012 0.000 0.214 32 L C 2.136 178.960 176.870 -0.077 0.000 1.115 32 L CA 1.397 56.236 54.840 -0.001 0.000 0.820 32 L CB -0.415 41.665 42.059 0.036 0.000 0.944 32 L HN 0.289 nan 8.230 nan 0.000 0.452 33 I N -2.334 118.162 120.570 -0.123 0.000 2.867 33 I HA -0.073 4.104 4.170 0.012 0.000 0.265 33 I C 1.904 177.875 176.117 -0.242 0.000 1.162 33 I CA 0.271 61.489 61.300 -0.137 0.000 1.471 33 I CB 0.132 38.070 38.000 -0.102 0.000 1.123 33 I HN -0.099 nan 8.210 nan 0.000 0.440 34 V N -0.550 119.110 119.914 -0.424 0.000 2.878 34 V HA -0.073 4.054 4.120 0.012 0.000 0.250 34 V C -0.012 175.460 176.094 -1.037 0.000 1.075 34 V CA 0.923 62.776 62.300 -0.746 0.000 1.096 34 V CB -0.483 30.755 31.823 -0.976 0.000 0.724 34 V HN 0.296 nan 8.190 nan 0.000 0.467 35 Y N -0.738 119.311 120.300 -0.418 0.000 2.584 35 Y HA 0.429 4.985 4.550 0.010 0.000 0.358 35 Y C -2.133 173.303 175.900 -0.774 0.000 1.028 35 Y CA -3.160 54.336 58.100 -1.007 0.000 1.148 35 Y CB 0.394 38.051 38.460 -1.339 0.000 1.126 35 Y HN 0.144 nan 8.280 nan 0.000 0.658 36 P HA -0.165 nan 4.420 nan 0.000 0.221 36 P C 1.379 178.710 177.300 0.052 0.000 1.145 36 P CA 1.568 64.635 63.100 -0.056 0.000 0.795 36 P CB -0.012 31.708 31.700 0.033 0.000 0.775 37 W N 0.397 121.802 121.300 0.174 0.000 2.363 37 W HA -0.168 4.497 4.660 0.009 0.000 0.296 37 W C 1.682 178.319 176.519 0.196 0.000 1.212 37 W CA 1.927 59.359 57.345 0.147 0.000 1.260 37 W CB -2.669 26.869 29.460 0.130 0.000 1.131 37 W HN -0.052 nan 8.180 nan 0.000 0.530 38 T N -1.131 113.463 114.554 0.067 0.000 3.025 38 T HA -0.204 4.152 4.350 0.012 0.000 0.270 38 T C 1.493 176.454 174.700 0.436 0.000 1.126 38 T CA 1.641 63.973 62.100 0.387 0.000 1.105 38 T CB -0.639 68.366 68.868 0.229 0.000 0.884 38 T HN 0.520 nan 8.240 nan 0.000 0.522 39 Q N 0.245 120.220 119.800 0.292 0.000 2.364 39 Q HA 0.096 4.443 4.340 0.012 0.000 0.207 39 Q C 2.364 178.460 176.000 0.161 0.000 0.970 39 Q CA 0.565 56.550 55.803 0.303 0.000 0.888 39 Q CB -0.192 28.659 28.738 0.188 0.000 0.951 39 Q HN 0.485 nan 8.270 nan 0.000 0.469 40 R N -0.239 120.292 120.500 0.052 0.000 2.316 40 R HA -0.037 4.310 4.340 0.012 0.000 0.202 40 R C 0.580 176.666 176.300 -0.356 0.000 1.029 40 R CA 0.505 56.522 56.100 -0.139 0.000 1.018 40 R CB 0.162 30.355 30.300 -0.178 0.000 0.888 40 R HN 0.243 nan 8.270 nan 0.000 0.471 41 F N -1.505 118.299 119.950 -0.244 0.000 2.765 41 F HA 0.130 4.665 4.527 0.013 0.000 0.302 41 F C 0.283 175.567 175.800 -0.860 0.000 1.111 41 F CA 0.385 58.042 58.000 -0.572 0.000 1.359 41 F CB 0.570 39.102 39.000 -0.780 0.000 1.097 41 F HN -0.080 nan 8.300 nan 0.000 0.577 42 F N -1.463 118.412 119.950 -0.125 0.000 2.733 42 F HA 0.368 4.901 4.527 0.010 0.000 0.380 42 F C 1.312 176.871 175.800 -0.401 0.000 1.324 42 F CA -0.388 57.303 58.000 -0.513 0.000 1.178 42 F CB -0.096 38.597 39.000 -0.512 0.000 1.093 42 F HN -0.107 nan 8.300 nan 0.000 0.512 43 A N -0.274 122.485 122.820 -0.102 0.000 2.121 43 A HA -0.105 4.222 4.320 0.012 0.000 0.218 43 A C 2.118 179.690 177.584 -0.020 0.000 1.154 43 A CA 1.737 53.753 52.037 -0.034 0.000 0.679 43 A CB -0.554 18.423 19.000 -0.039 0.000 0.795 43 A HN 0.374 nan 8.150 nan 0.000 0.458 44 S N -0.177 115.467 115.700 -0.093 0.000 2.419 44 S HA -0.110 4.367 4.470 0.012 0.000 0.233 44 S C 1.362 176.114 174.600 0.254 0.000 1.016 44 S CA 1.151 59.362 58.200 0.019 0.000 0.974 44 S CB -0.687 62.494 63.200 -0.033 0.000 0.786 44 S HN 0.708 nan 8.310 nan 0.000 0.492 45 F N 1.744 121.754 119.950 0.099 0.000 2.776 45 F HA 0.286 4.819 4.527 0.011 0.000 0.300 45 F C 2.217 178.049 175.800 0.055 0.000 1.116 45 F CA -0.295 57.746 58.000 0.069 0.000 1.375 45 F CB -0.375 38.663 39.000 0.064 0.000 1.109 45 F HN 0.424 nan 8.300 nan 0.000 0.585 46 G N 1.558 110.482 108.800 0.207 0.000 2.601 46 G HA2 -0.393 3.574 3.960 0.012 0.000 0.306 46 G HA3 -0.393 3.574 3.960 0.012 0.000 0.306 46 G C 0.093 175.066 174.900 0.121 0.000 1.172 46 G CA 0.146 45.323 45.100 0.128 0.000 0.966 46 G HN 0.323 nan 8.290 nan 0.000 0.542 47 N N 2.122 120.882 118.700 0.101 0.000 2.429 47 N HA 0.308 5.055 4.740 0.012 0.000 0.271 47 N C 0.648 176.213 175.510 0.091 0.000 1.272 47 N CA 0.588 53.683 53.050 0.075 0.000 0.921 47 N CB -0.332 38.187 38.487 0.054 0.000 1.128 47 N HN 0.599 nan 8.380 nan 0.000 0.481 48 L N 2.086 123.360 121.223 0.085 0.000 3.393 48 L HA 0.164 4.511 4.340 0.012 0.000 0.319 48 L C 1.396 178.299 176.870 0.056 0.000 1.309 48 L CA -0.246 54.642 54.840 0.080 0.000 0.962 48 L CB 0.047 42.172 42.059 0.110 0.000 1.391 48 L HN 0.423 nan 8.230 nan 0.000 0.607 49 S N -0.886 114.841 115.700 0.045 0.000 2.522 49 S HA 0.053 4.530 4.470 0.012 0.000 0.227 49 S C 0.756 175.371 174.600 0.025 0.000 0.986 49 S CA 0.440 58.660 58.200 0.035 0.000 0.929 49 S CB 0.056 63.275 63.200 0.031 0.000 0.769 49 S HN 0.513 nan 8.310 nan 0.000 0.529 50 S N -0.293 115.419 115.700 0.021 0.000 2.537 50 S HA 0.543 5.020 4.470 0.012 0.000 0.270 50 S C -2.703 171.900 174.600 0.005 0.000 1.142 50 S CA -1.148 57.059 58.200 0.010 0.000 0.870 50 S CB 1.558 64.762 63.200 0.008 0.000 1.112 50 S HN -0.039 nan 8.310 nan 0.000 0.466 51 P HA -0.128 nan 4.420 nan 0.000 0.218 51 P C 1.152 178.444 177.300 -0.013 0.000 1.147 51 P CA 1.742 64.833 63.100 -0.015 0.000 0.827 51 P CB -0.461 31.225 31.700 -0.023 0.000 0.778 52 T N -1.198 113.351 114.554 -0.009 0.000 3.009 52 T HA 0.182 4.539 4.350 0.012 0.000 0.258 52 T C 2.060 176.757 174.700 -0.004 0.000 1.063 52 T CA 0.856 62.951 62.100 -0.009 0.000 1.139 52 T CB -0.608 68.254 68.868 -0.009 0.000 0.890 52 T HN 0.050 nan 8.240 nan 0.000 0.471 53 A N 1.493 124.315 122.820 0.004 0.000 1.933 53 A HA 0.043 4.370 4.320 0.012 0.000 0.218 53 A C 2.235 179.828 177.584 0.015 0.000 1.175 53 A CA 1.039 53.083 52.037 0.012 0.000 0.628 53 A CB -0.808 18.205 19.000 0.022 0.000 0.814 53 A HN 0.507 nan 8.150 nan 0.000 0.444 54 I N -0.923 119.656 120.570 0.014 0.000 2.353 54 I HA -0.167 4.010 4.170 0.012 0.000 0.248 54 I C 2.082 178.195 176.117 -0.006 0.000 1.119 54 I CA 0.569 61.878 61.300 0.015 0.000 1.417 54 I CB -0.127 37.881 38.000 0.013 0.000 1.078 54 I HN 0.207 nan 8.210 nan 0.000 0.421 55 L N 0.470 121.685 121.223 -0.013 0.000 2.240 55 L HA 0.013 4.360 4.340 0.012 0.000 0.211 55 L C 2.388 179.244 176.870 -0.023 0.000 1.106 55 L CA 1.649 56.477 54.840 -0.022 0.000 0.793 55 L CB -1.541 40.505 42.059 -0.022 0.000 0.927 55 L HN 0.190 nan 8.230 nan 0.000 0.446 56 G N -1.432 107.358 108.800 -0.016 0.000 2.494 56 G HA2 -0.162 3.805 3.960 0.012 0.000 0.216 56 G HA3 -0.162 3.805 3.960 0.012 0.000 0.216 56 G C 0.941 175.828 174.900 -0.022 0.000 1.140 56 G CA -0.246 44.843 45.100 -0.017 0.000 0.801 56 G HN 0.322 nan 8.290 nan 0.000 0.536 57 N N 1.296 119.984 118.700 -0.020 0.000 2.411 57 N HA 0.043 4.790 4.740 0.012 0.000 0.265 57 N C -1.515 173.953 175.510 -0.070 0.000 1.266 57 N CA -0.871 52.161 53.050 -0.030 0.000 0.889 57 N CB 1.890 40.372 38.487 -0.008 0.000 1.069 57 N HN -0.037 nan 8.380 nan 0.000 0.476 58 P HA -0.029 nan 4.420 nan 0.000 0.217 58 P C 1.444 178.648 177.300 -0.161 0.000 1.151 58 P CA 1.287 64.332 63.100 -0.092 0.000 0.828 58 P CB 0.243 31.904 31.700 -0.066 0.000 0.788 59 M N -1.343 118.106 119.600 -0.252 0.000 2.229 59 M HA -0.086 4.400 4.480 0.012 0.000 0.264 59 M C 1.861 177.702 176.300 -0.765 0.000 1.063 59 M CA 1.341 56.323 55.300 -0.530 0.000 1.114 59 M CB -0.773 31.411 32.600 -0.694 0.000 1.387 59 M HN -0.201 nan 8.290 nan 0.000 0.420 60 V N 0.234 119.848 119.914 -0.501 0.000 2.453 60 V HA -0.200 3.927 4.120 0.012 0.000 0.247 60 V C 2.387 178.387 176.094 -0.156 0.000 1.048 60 V CA 1.605 63.736 62.300 -0.281 0.000 1.049 60 V CB -0.635 31.138 31.823 -0.084 0.000 0.672 60 V HN 0.422 nan 8.190 nan 0.000 0.457 61 R N 0.019 120.440 120.500 -0.132 0.000 2.073 61 R HA -0.121 4.226 4.340 0.012 0.000 0.234 61 R C 2.447 178.702 176.300 -0.075 0.000 1.134 61 R CA 1.557 57.606 56.100 -0.085 0.000 0.952 61 R CB -0.587 29.670 30.300 -0.071 0.000 0.850 61 R HN 0.524 nan 8.270 nan 0.000 0.433 62 A N 0.309 123.069 122.820 -0.099 0.000 1.902 62 A HA -0.224 4.103 4.320 0.012 0.000 0.217 62 A C 1.925 179.509 177.584 -0.001 0.000 1.181 62 A CA 1.720 53.721 52.037 -0.059 0.000 0.623 62 A CB -0.686 18.263 19.000 -0.085 0.000 0.818 62 A HN 0.356 nan 8.150 nan 0.000 0.443 63 H N -0.208 118.764 119.070 -0.163 0.000 2.270 63 H HA -0.029 4.534 4.556 0.012 0.000 0.299 63 H C 2.286 177.630 175.328 0.028 0.000 1.077 63 H CA 1.866 57.883 56.048 -0.051 0.000 1.294 63 H CB -0.896 28.840 29.762 -0.044 0.000 1.371 63 H HN 0.315 nan 8.280 nan 0.000 0.491 64 G N 0.680 109.427 108.800 -0.087 0.000 2.547 64 G HA2 -0.423 3.544 3.960 0.012 0.000 0.221 64 G HA3 -0.423 3.544 3.960 0.012 0.000 0.221 64 G C 1.782 176.661 174.900 -0.036 0.000 1.140 64 G CA 1.246 46.294 45.100 -0.088 0.000 0.760 64 G HN 0.497 nan 8.290 nan 0.000 0.583 65 K N 0.630 121.020 120.400 -0.017 0.000 2.032 65 K HA -0.140 4.187 4.320 0.012 0.000 0.209 65 K C 2.548 179.184 176.600 0.059 0.000 1.048 65 K CA 1.637 57.936 56.287 0.020 0.000 0.927 65 K CB -0.175 32.331 32.500 0.010 0.000 0.712 65 K HN 0.322 nan 8.250 nan 0.000 0.441 66 K N 0.043 120.468 120.400 0.042 0.000 2.097 66 K HA -0.088 4.239 4.320 0.012 0.000 0.205 66 K C 2.074 178.718 176.600 0.074 0.000 1.050 66 K CA 1.259 57.591 56.287 0.076 0.000 0.938 66 K CB -0.070 32.507 32.500 0.128 0.000 0.718 66 K HN -0.017 nan 8.250 nan 0.000 0.442 67 V N 1.859 121.763 119.914 -0.018 0.000 2.307 67 V HA -0.211 3.916 4.120 0.012 0.000 0.245 67 V C 2.214 178.479 176.094 0.284 0.000 1.045 67 V CA 1.425 63.758 62.300 0.054 0.000 1.024 67 V CB -0.261 31.532 31.823 -0.050 0.000 0.651 67 V HN 0.262 nan 8.190 nan 0.000 0.449 68 L N -0.543 120.862 121.223 0.304 0.000 2.056 68 L HA -0.152 4.195 4.340 0.012 0.000 0.207 68 L C 2.571 179.766 176.870 0.540 0.000 1.078 68 L CA 1.880 57.000 54.840 0.468 0.000 0.749 68 L CB -0.440 41.776 42.059 0.262 0.000 0.901 68 L HN 0.356 nan 8.230 nan 0.000 0.433 69 T N -1.325 113.456 114.554 0.378 0.000 2.778 69 T HA -0.239 4.118 4.350 0.012 0.000 0.269 69 T C 2.058 176.910 174.700 0.254 0.000 1.050 69 T CA 1.623 63.942 62.100 0.365 0.000 1.137 69 T CB -0.201 68.796 68.868 0.215 0.000 0.860 69 T HN 0.358 nan 8.240 nan 0.000 0.468 70 S N 0.035 115.863 115.700 0.213 0.000 2.338 70 S HA -0.023 4.454 4.470 0.012 0.000 0.218 70 S C 1.658 176.341 174.600 0.138 0.000 1.032 70 S CA 0.804 59.066 58.200 0.103 0.000 0.999 70 S CB -0.569 62.706 63.200 0.126 0.000 0.905 70 S HN 0.482 nan 8.310 nan 0.000 0.439 71 F N 1.791 121.867 119.950 0.211 0.000 2.176 71 F HA -0.166 4.367 4.527 0.011 0.000 0.301 71 F C 2.432 178.096 175.800 -0.226 0.000 1.071 71 F CA 1.238 59.331 58.000 0.154 0.000 1.289 71 F CB -0.731 38.426 39.000 0.262 0.000 1.028 71 F HN 0.392 nan 8.300 nan 0.000 0.494 72 G N -0.900 107.687 108.800 -0.354 0.000 2.422 72 G HA2 -0.214 3.752 3.960 0.012 0.000 0.218 72 G HA3 -0.214 3.752 3.960 0.012 0.000 0.218 72 G C 1.170 175.692 174.900 -0.630 0.000 1.140 72 G CA 0.942 45.278 45.100 -1.273 0.000 0.775 72 G HN 0.236 nan 8.290 nan 0.000 0.545 73 D N 0.798 121.018 120.400 -0.300 0.000 2.263 73 D HA 0.050 4.696 4.640 0.012 0.000 0.208 73 D C 2.613 178.763 176.300 -0.251 0.000 0.971 73 D CA 0.975 54.814 54.000 -0.268 0.000 0.867 73 D CB -0.108 40.510 40.800 -0.304 0.000 0.929 73 D HN 0.336 nan 8.370 nan 0.000 0.492 74 A N 0.029 122.754 122.820 -0.159 0.000 1.898 74 A HA -0.040 4.287 4.320 0.012 0.000 0.214 74 A C 2.378 179.808 177.584 -0.256 0.000 1.183 74 A CA 0.594 52.605 52.037 -0.042 0.000 0.622 74 A CB -0.478 18.631 19.000 0.181 0.000 0.824 74 A HN 0.123 nan 8.150 nan 0.000 0.444 75 V N 0.530 120.176 119.914 -0.447 0.000 2.295 75 V HA -0.262 3.864 4.120 0.012 0.000 0.246 75 V C 2.463 178.279 176.094 -0.464 0.000 1.049 75 V CA 2.219 64.165 62.300 -0.590 0.000 1.024 75 V CB -0.650 30.640 31.823 -0.889 0.000 0.648 75 V HN 0.494 nan 8.190 nan 0.000 0.447 76 K N 0.029 120.176 120.400 -0.421 0.000 2.020 76 K HA -0.187 4.140 4.320 0.012 0.000 0.212 76 K C 1.044 177.515 176.600 -0.215 0.000 1.050 76 K CA 1.764 57.894 56.287 -0.262 0.000 0.929 76 K CB -0.207 32.168 32.500 -0.208 0.000 0.714 76 K HN 0.433 nan 8.250 nan 0.000 0.443 77 N N 0.419 118.994 118.700 -0.207 0.000 2.841 77 N HA 0.155 4.902 4.740 0.012 0.000 0.257 77 N C 0.344 175.779 175.510 -0.126 0.000 1.396 77 N CA -0.187 52.775 53.050 -0.147 0.000 0.823 77 N CB 0.566 38.982 38.487 -0.118 0.000 1.162 77 N HN -0.036 nan 8.380 nan 0.000 0.503 78 L N 0.427 121.538 121.223 -0.187 0.000 2.217 78 L HA -0.027 4.320 4.340 0.012 0.000 0.211 78 L C 1.123 178.034 176.870 0.067 0.000 1.107 78 L CA 1.178 55.915 54.840 -0.172 0.000 0.783 78 L CB -0.134 41.544 42.059 -0.635 0.000 0.919 78 L HN 0.404 nan 8.230 nan 0.000 0.442 79 D N -0.464 119.953 120.400 0.028 0.000 2.178 79 D HA -0.169 4.478 4.640 0.012 0.000 0.202 79 D C 1.621 177.956 176.300 0.057 0.000 0.974 79 D CA 0.818 54.859 54.000 0.069 0.000 0.841 79 D CB -0.128 40.691 40.800 0.032 0.000 0.953 79 D HN 0.152 nan 8.370 nan 0.000 0.478 80 N N -0.091 118.626 118.700 0.028 0.000 2.203 80 N HA 0.133 4.880 4.740 0.012 0.000 0.207 80 N C 0.915 176.449 175.510 0.041 0.000 1.130 80 N CA -0.113 52.948 53.050 0.019 0.000 0.861 80 N CB 0.098 38.574 38.487 -0.018 0.000 1.005 80 N HN 0.114 nan 8.380 nan 0.000 0.507 81 I N 0.080 120.706 120.570 0.094 0.000 2.623 81 I HA -0.284 3.893 4.170 0.012 0.000 0.261 81 I C 2.255 178.520 176.117 0.247 0.000 1.204 81 I CA 0.994 62.413 61.300 0.197 0.000 1.444 81 I CB -0.118 38.029 38.000 0.244 0.000 1.094 81 I HN 0.236 nan 8.210 nan 0.000 0.451 82 K N 1.368 121.852 120.400 0.140 0.000 2.116 82 K HA -0.130 4.197 4.320 0.012 0.000 0.203 82 K C 1.604 178.263 176.600 0.098 0.000 1.052 82 K CA 1.554 57.913 56.287 0.121 0.000 0.952 82 K CB 0.061 32.609 32.500 0.079 0.000 0.729 82 K HN 0.258 nan 8.250 nan 0.000 0.446 83 N N 0.072 118.802 118.700 0.051 0.000 2.336 83 N HA -0.036 4.710 4.740 0.012 0.000 0.177 83 N C 1.400 176.888 175.510 -0.037 0.000 1.018 83 N CA 1.515 54.572 53.050 0.011 0.000 0.878 83 N CB -0.345 38.138 38.487 -0.008 0.000 0.997 83 N HN 0.131 nan 8.380 nan 0.000 0.433 84 T N -0.098 114.399 114.554 -0.095 0.000 2.778 84 T HA -0.112 4.244 4.350 0.012 0.000 0.269 84 T C 0.951 175.388 174.700 -0.438 0.000 1.050 84 T CA 1.178 63.098 62.100 -0.299 0.000 1.137 84 T CB -0.356 68.256 68.868 -0.428 0.000 0.860 84 T HN 0.222 nan 8.240 nan 0.000 0.468 85 F N 0.268 120.180 119.950 -0.063 0.000 2.641 85 F HA 0.355 4.890 4.527 0.013 0.000 0.302 85 F C 2.259 178.025 175.800 -0.057 0.000 1.098 85 F CA -0.413 57.538 58.000 -0.082 0.000 1.318 85 F CB 0.116 39.042 39.000 -0.124 0.000 1.035 85 F HN 0.060 nan 8.300 nan 0.000 0.551 86 S N 0.075 115.819 115.700 0.073 0.000 2.371 86 S HA -0.155 4.321 4.470 0.012 0.000 0.224 86 S C 2.044 176.662 174.600 0.030 0.000 1.029 86 S CA 1.319 59.549 58.200 0.050 0.000 0.978 86 S CB -0.037 63.180 63.200 0.028 0.000 0.833 86 S HN 0.433 nan 8.310 nan 0.000 0.466 87 Q N 0.102 119.908 119.800 0.010 0.000 2.170 87 Q HA -0.028 4.319 4.340 0.012 0.000 0.203 87 Q C 2.145 178.167 176.000 0.036 0.000 0.976 87 Q CA 1.183 56.991 55.803 0.008 0.000 0.858 87 Q CB -0.227 28.505 28.738 -0.010 0.000 0.907 87 Q HN 0.502 nan 8.270 nan 0.000 0.433 88 L N -0.231 121.036 121.223 0.073 0.000 2.179 88 L HA -0.090 4.257 4.340 0.012 0.000 0.208 88 L C 2.544 179.523 176.870 0.181 0.000 1.096 88 L CA 0.339 55.277 54.840 0.163 0.000 0.779 88 L CB -0.195 42.002 42.059 0.229 0.000 0.922 88 L HN 0.129 nan 8.230 nan 0.000 0.443 89 S N -0.301 115.455 115.700 0.093 0.000 2.354 89 S HA -0.258 4.219 4.470 0.012 0.000 0.219 89 S C 1.989 176.592 174.600 0.006 0.000 1.035 89 S CA 1.504 59.722 58.200 0.031 0.000 1.037 89 S CB -0.181 63.035 63.200 0.026 0.000 0.956 89 S HN 0.355 nan 8.310 nan 0.000 0.428 90 E N 0.394 120.591 120.200 -0.005 0.000 2.113 90 E HA -0.251 4.106 4.350 0.012 0.000 0.210 90 E C 2.097 178.677 176.600 -0.034 0.000 1.040 90 E CA 1.852 58.234 56.400 -0.030 0.000 0.847 90 E CB -0.585 29.106 29.700 -0.015 0.000 0.755 90 E HN 0.498 nan 8.360 nan 0.000 0.459 91 L N -0.030 121.189 121.223 -0.008 0.000 2.005 91 L HA -0.173 4.174 4.340 0.012 0.000 0.207 91 L C 2.317 179.139 176.870 -0.080 0.000 1.072 91 L CA 2.070 56.876 54.840 -0.056 0.000 0.744 91 L CB -0.460 41.554 42.059 -0.075 0.000 0.895 91 L HN 0.147 nan 8.230 nan 0.000 0.433 92 H N -2.082 116.988 119.070 0.000 0.000 2.423 92 H HA -0.088 4.476 4.556 0.013 0.000 0.297 92 H C 2.201 177.592 175.328 0.105 0.000 1.075 92 H CA 1.852 57.940 56.048 0.068 0.000 1.342 92 H CB -0.158 29.641 29.762 0.062 0.000 1.395 92 H HN 0.408 nan 8.280 nan 0.000 0.530 93 C N -0.226 119.092 119.300 0.031 0.000 2.551 93 C HA 0.038 4.505 4.460 0.012 0.000 0.277 93 C C 1.370 176.182 174.990 -0.297 0.000 1.349 93 C CA 0.472 59.229 59.018 -0.435 0.000 1.750 93 C CB 0.181 27.436 27.740 -0.809 0.000 2.058 93 C HN 0.615 nan 8.230 nan 0.000 0.518 94 D N -0.550 119.774 120.400 -0.126 0.000 2.482 94 D HA 0.014 4.661 4.640 0.012 0.000 0.251 94 D C 1.866 178.138 176.300 -0.047 0.000 1.073 94 D CA 0.456 54.421 54.000 -0.059 0.000 0.892 94 D CB -0.269 40.489 40.800 -0.070 0.000 1.202 94 D HN 0.374 nan 8.370 nan 0.000 0.496 95 K N 0.229 120.574 120.400 -0.092 0.000 2.354 95 K HA 0.145 4.472 4.320 0.012 0.000 0.194 95 K C 0.982 177.435 176.600 -0.246 0.000 1.045 95 K CA 0.114 56.312 56.287 -0.148 0.000 1.026 95 K CB 0.905 33.344 32.500 -0.103 0.000 0.866 95 K HN -0.041 nan 8.250 nan 0.000 0.530 96 L N -0.081 121.037 121.223 -0.176 0.000 2.749 96 L HA 0.136 4.483 4.340 0.012 0.000 0.242 96 L C -0.140 176.788 176.870 0.098 0.000 1.103 96 L CA 0.850 55.637 54.840 -0.089 0.000 0.906 96 L CB -0.367 41.663 42.059 -0.048 0.000 1.228 96 L HN 0.360 nan 8.230 nan 0.000 0.517 97 H N -1.771 117.426 119.070 0.211 0.000 3.080 97 H HA -0.125 4.438 4.556 0.011 0.000 0.254 97 H C 0.522 176.057 175.328 0.345 0.000 1.179 97 H CA -0.033 56.175 56.048 0.267 0.000 1.144 97 H CB -1.694 28.188 29.762 0.200 0.000 1.261 97 H HN 0.028 nan 8.280 nan 0.000 0.333 98 V N 2.226 122.379 119.914 0.398 0.000 2.475 98 V HA -0.094 4.033 4.120 0.012 0.000 0.292 98 V C 1.154 177.298 176.094 0.083 0.000 1.003 98 V CA 0.654 63.029 62.300 0.126 0.000 1.120 98 V CB 0.600 32.461 31.823 0.063 0.000 0.937 98 V HN 0.307 nan 8.190 nan 0.000 0.476 99 D N 7.501 127.888 120.400 -0.021 0.000 2.450 99 D HA 0.041 4.688 4.640 0.012 0.000 0.247 99 D C -1.545 174.419 176.300 -0.560 0.000 1.162 99 D CA -1.260 52.606 54.000 -0.224 0.000 0.879 99 D CB 1.920 42.641 40.800 -0.131 0.000 1.163 99 D HN 0.263 nan 8.370 nan 0.000 0.472 100 P HA -0.141 nan 4.420 nan 0.000 0.218 100 P C 0.998 177.803 177.300 -0.825 0.000 1.149 100 P CA 0.832 63.246 63.100 -1.143 0.000 0.817 100 P CB 0.219 31.536 31.700 -0.638 0.000 0.785 101 E N 0.638 120.562 120.200 -0.460 0.000 2.233 101 E HA -0.251 4.106 4.350 0.012 0.000 0.199 101 E C 1.284 177.741 176.600 -0.238 0.000 1.004 101 E CA 1.834 58.071 56.400 -0.272 0.000 0.819 101 E CB -1.121 28.463 29.700 -0.193 0.000 0.738 101 E HN 0.312 nan 8.360 nan 0.000 0.478 102 N N -1.282 117.221 118.700 -0.327 0.000 2.457 102 N HA -0.024 4.723 4.740 0.012 0.000 0.180 102 N C 0.691 176.175 175.510 -0.044 0.000 1.050 102 N CA 0.779 53.736 53.050 -0.155 0.000 0.906 102 N CB -0.051 38.389 38.487 -0.079 0.000 0.968 102 N HN 0.183 nan 8.380 nan 0.000 0.445 103 F N 0.689 120.626 119.950 -0.021 0.000 2.407 103 F HA 0.131 4.664 4.527 0.009 0.000 0.299 103 F C 2.353 178.172 175.800 0.031 0.000 1.097 103 F CA 0.318 58.310 58.000 -0.013 0.000 1.422 103 F CB -0.447 38.511 39.000 -0.070 0.000 1.067 103 F HN 0.034 nan 8.300 nan 0.000 0.539 104 R N 1.263 121.829 120.500 0.109 0.000 2.075 104 R HA -0.025 4.322 4.340 0.012 0.000 0.226 104 R C 1.945 178.290 176.300 0.075 0.000 1.114 104 R CA 1.079 57.232 56.100 0.087 0.000 0.972 104 R CB -0.603 29.708 30.300 0.018 0.000 0.869 104 R HN 0.329 nan 8.270 nan 0.000 0.437 105 L N 0.979 122.210 121.223 0.013 0.000 2.093 105 L HA -0.152 4.195 4.340 0.012 0.000 0.208 105 L C 2.482 179.412 176.870 0.100 0.000 1.085 105 L CA 0.436 55.257 54.840 -0.032 0.000 0.755 105 L CB -0.427 41.430 42.059 -0.336 0.000 0.904 105 L HN 0.158 nan 8.230 nan 0.000 0.435 106 L N 0.231 121.541 121.223 0.145 0.000 2.005 106 L HA -0.038 4.309 4.340 0.012 0.000 0.207 106 L C 2.415 179.388 176.870 0.172 0.000 1.072 106 L CA 2.104 57.061 54.840 0.194 0.000 0.744 106 L CB -1.343 40.875 42.059 0.264 0.000 0.895 106 L HN 0.158 nan 8.230 nan 0.000 0.433 107 G N -0.743 108.191 108.800 0.223 0.000 2.631 107 G HA2 -0.398 3.569 3.960 0.012 0.000 0.219 107 G HA3 -0.398 3.569 3.960 0.012 0.000 0.219 107 G C 1.316 176.269 174.900 0.088 0.000 1.214 107 G CA 1.121 46.335 45.100 0.190 0.000 0.785 107 G HN 0.434 nan 8.290 nan 0.000 0.596 108 D N 0.400 120.863 120.400 0.105 0.000 2.149 108 D HA -0.124 4.523 4.640 0.012 0.000 0.194 108 D C 2.474 178.801 176.300 0.046 0.000 1.001 108 D CA 0.759 54.811 54.000 0.087 0.000 0.849 108 D CB -0.283 40.584 40.800 0.110 0.000 0.939 108 D HN 0.416 nan 8.370 nan 0.000 0.449 109 I N -0.119 120.483 120.570 0.055 0.000 2.252 109 I HA -0.220 3.957 4.170 0.012 0.000 0.245 109 I C 2.275 178.344 176.117 -0.081 0.000 1.102 109 I CA 0.274 61.585 61.300 0.018 0.000 1.385 109 I CB -0.074 37.968 38.000 0.070 0.000 1.064 109 I HN 0.032 nan 8.210 nan 0.000 0.414 110 L N 0.900 122.040 121.223 -0.139 0.000 1.970 110 L HA -0.259 4.088 4.340 0.012 0.000 0.212 110 L C 2.354 179.032 176.870 -0.320 0.000 1.071 110 L CA 1.992 56.656 54.840 -0.293 0.000 0.751 110 L CB -0.599 41.175 42.059 -0.475 0.000 0.889 110 L HN 0.064 nan 8.230 nan 0.000 0.432 111 I N -0.138 120.293 120.570 -0.231 0.000 2.087 111 I HA -0.349 3.828 4.170 0.012 0.000 0.240 111 I C 2.577 178.512 176.117 -0.303 0.000 1.054 111 I CA 1.752 62.926 61.300 -0.210 0.000 1.311 111 I CB -1.228 36.798 38.000 0.044 0.000 1.024 111 I HN 0.249 nan 8.210 nan 0.000 0.402 112 I N -0.133 120.346 120.570 -0.151 0.000 2.151 112 I HA -0.290 3.887 4.170 0.012 0.000 0.243 112 I C 2.575 178.584 176.117 -0.181 0.000 1.080 112 I CA 1.197 62.417 61.300 -0.132 0.000 1.339 112 I CB -0.700 37.271 38.000 -0.049 0.000 1.039 112 I HN -0.009 nan 8.210 nan 0.000 0.409 113 V N 0.519 120.323 119.914 -0.183 0.000 2.332 113 V HA -0.290 3.837 4.120 0.012 0.000 0.248 113 V C 2.399 178.327 176.094 -0.277 0.000 1.055 113 V CA 1.776 63.966 62.300 -0.184 0.000 1.038 113 V CB -0.550 31.132 31.823 -0.236 0.000 0.651 113 V HN 0.391 nan 8.190 nan 0.000 0.450 114 L N -0.360 120.596 121.223 -0.444 0.000 2.046 114 L HA -0.182 4.165 4.340 0.012 0.000 0.208 114 L C 2.759 179.290 176.870 -0.564 0.000 1.077 114 L CA 1.612 56.155 54.840 -0.494 0.000 0.747 114 L CB -0.870 40.721 42.059 -0.779 0.000 0.896 114 L HN 0.411 nan 8.230 nan 0.000 0.432 115 A N 0.314 122.579 122.820 -0.925 0.000 1.859 115 A HA -0.274 4.053 4.320 0.012 0.000 0.217 115 A C 2.482 179.965 177.584 -0.169 0.000 1.198 115 A CA 2.097 53.735 52.037 -0.665 0.000 0.629 115 A CB -0.853 17.923 19.000 -0.374 0.000 0.830 115 A HN 0.435 nan 8.150 nan 0.000 0.446 116 A N -1.631 121.144 122.820 -0.075 0.000 2.076 116 A HA -0.141 4.186 4.320 0.012 0.000 0.220 116 A C 1.815 179.361 177.584 -0.064 0.000 1.160 116 A CA 2.034 54.062 52.037 -0.016 0.000 0.653 116 A CB -0.690 18.324 19.000 0.022 0.000 0.801 116 A HN 0.704 nan 8.150 nan 0.000 0.455 117 H N -3.639 115.311 119.070 -0.200 0.000 2.648 117 H HA 0.334 4.896 4.556 0.010 0.000 0.265 117 H C 0.753 175.812 175.328 -0.448 0.000 0.961 117 H CA 0.406 56.259 56.048 -0.325 0.000 1.185 117 H CB 0.191 29.696 29.762 -0.428 0.000 1.449 117 H HN 0.535 nan 8.280 nan 0.000 0.523 118 F N -0.257 119.695 119.950 0.003 0.000 2.740 118 F HA 0.146 4.682 4.527 0.015 0.000 0.304 118 F C 1.177 177.006 175.800 0.048 0.000 1.098 118 F CA 0.431 58.452 58.000 0.035 0.000 1.258 118 F CB 0.368 39.418 39.000 0.083 0.000 1.061 118 F HN -0.085 nan 8.300 nan 0.000 0.598 119 S N 0.809 116.625 115.700 0.194 0.000 2.865 119 S HA -0.393 4.083 4.470 0.012 0.000 0.630 119 S C 1.086 175.812 174.600 0.210 0.000 3.160 119 S CA 0.910 59.198 58.200 0.146 0.000 3.629 119 S CB -0.960 62.286 63.200 0.077 0.000 0.312 119 S HN 0.417 nan 8.310 nan 0.000 1.632 120 K N 1.730 122.217 120.400 0.145 0.000 2.587 120 K HA -0.191 4.136 4.320 0.012 0.000 0.196 120 K C 1.087 177.773 176.600 0.143 0.000 1.046 120 K CA 1.475 57.841 56.287 0.131 0.000 0.930 120 K CB -0.579 31.972 32.500 0.085 0.000 0.771 120 K HN 0.395 nan 8.250 nan 0.000 0.492 121 D N 0.230 120.751 120.400 0.201 0.000 2.194 121 D HA -0.088 4.559 4.640 0.012 0.000 0.204 121 D C 0.272 176.667 176.300 0.159 0.000 0.964 121 D CA 0.542 54.651 54.000 0.183 0.000 0.846 121 D CB -0.012 40.951 40.800 0.272 0.000 0.962 121 D HN 0.091 nan 8.370 nan 0.000 0.490 122 F N 3.322 123.299 119.950 0.046 0.000 2.662 122 F HA 0.042 4.581 4.527 0.021 0.000 0.343 122 F C 0.744 176.555 175.800 0.019 0.000 1.302 122 F CA -0.446 57.549 58.000 -0.008 0.000 1.142 122 F CB -0.537 38.479 39.000 0.025 0.000 1.524 122 F HN -0.278 nan 8.300 nan 0.000 0.668 123 T N 2.816 117.287 114.554 -0.138 0.000 2.882 123 T HA 0.264 4.621 4.350 0.012 0.000 0.287 123 T C -1.690 172.882 174.700 -0.213 0.000 1.014 123 T CA -1.702 60.333 62.100 -0.107 0.000 1.049 123 T CB 1.338 70.173 68.868 -0.056 0.000 1.001 123 T HN 0.176 nan 8.240 nan 0.000 0.525 124 P HA -0.144 nan 4.420 nan 0.000 0.216 124 P C 1.568 178.789 177.300 -0.131 0.000 1.150 124 P CA 1.007 64.036 63.100 -0.118 0.000 0.837 124 P CB 0.059 31.733 31.700 -0.044 0.000 0.786 125 E N -0.654 119.490 120.200 -0.094 0.000 2.049 125 E HA -0.222 4.135 4.350 0.012 0.000 0.198 125 E C 2.315 178.859 176.600 -0.093 0.000 1.007 125 E CA 1.092 57.453 56.400 -0.064 0.000 0.809 125 E CB -1.775 27.903 29.700 -0.037 0.000 0.749 125 E HN 0.238 nan 8.360 nan 0.000 0.450 126 C N 1.494 120.696 119.300 -0.163 0.000 2.413 126 C HA -0.205 4.262 4.460 0.012 0.000 0.278 126 C C 3.045 177.900 174.990 -0.226 0.000 1.224 126 C CA 1.765 60.680 59.018 -0.172 0.000 1.732 126 C CB -1.061 26.539 27.740 -0.232 0.000 2.050 126 C HN 0.651 nan 8.230 nan 0.000 0.463 127 Q N 0.614 120.001 119.800 -0.689 0.000 2.096 127 Q HA -0.242 4.105 4.340 0.012 0.000 0.208 127 Q C 2.106 178.072 176.000 -0.056 0.000 0.993 127 Q CA 2.803 58.244 55.803 -0.603 0.000 0.862 127 Q CB -0.439 27.962 28.738 -0.562 0.000 0.915 127 Q HN 0.680 nan 8.270 nan 0.000 0.416 128 A N 0.549 123.341 122.820 -0.047 0.000 1.972 128 A HA -0.038 4.289 4.320 0.012 0.000 0.219 128 A C 2.284 179.942 177.584 0.124 0.000 1.169 128 A CA 1.639 53.704 52.037 0.046 0.000 0.635 128 A CB -0.937 18.074 19.000 0.018 0.000 0.810 128 A HN 0.642 nan 8.150 nan 0.000 0.446 129 A N -2.703 120.199 122.820 0.136 0.000 2.119 129 A HA 0.031 4.358 4.320 0.012 0.000 0.216 129 A C 1.832 179.602 177.584 0.310 0.000 1.152 129 A CA 0.963 53.122 52.037 0.205 0.000 0.708 129 A CB -0.471 18.587 19.000 0.096 0.000 0.805 129 A HN 0.770 nan 8.150 nan 0.000 0.460 130 W N -0.766 120.611 121.300 0.128 0.000 2.846 130 W HA 0.023 4.684 4.660 0.002 0.000 0.273 130 W C 2.355 178.990 176.519 0.193 0.000 1.081 130 W CA 0.517 57.963 57.345 0.167 0.000 1.692 130 W CB 0.087 29.641 29.460 0.157 0.000 1.106 130 W HN 0.179 nan 8.180 nan 0.000 0.577 131 Q N 0.781 120.849 119.800 0.447 0.000 2.315 131 Q HA -0.321 4.026 4.340 0.012 0.000 0.213 131 Q C 1.773 177.944 176.000 0.285 0.000 0.994 131 Q CA 1.908 57.894 55.803 0.305 0.000 0.906 131 Q CB -0.396 28.465 28.738 0.205 0.000 0.918 131 Q HN 0.392 nan 8.270 nan 0.000 0.427 132 K N 0.336 120.910 120.400 0.290 0.000 2.262 132 K HA -0.065 4.262 4.320 0.012 0.000 0.200 132 K C 2.045 178.834 176.600 0.315 0.000 1.049 132 K CA 0.099 56.507 56.287 0.201 0.000 0.979 132 K CB 0.083 32.638 32.500 0.091 0.000 0.773 132 K HN 0.089 nan 8.250 nan 0.000 0.474 133 L N 0.785 122.350 121.223 0.569 0.000 2.056 133 L HA -0.098 4.249 4.340 0.012 0.000 0.207 133 L C 1.941 179.063 176.870 0.420 0.000 1.078 133 L CA 1.285 56.443 54.840 0.531 0.000 0.749 133 L CB -0.476 41.681 42.059 0.163 0.000 0.901 133 L HN -0.046 nan 8.230 nan 0.000 0.433 134 V N -0.120 120.087 119.914 0.489 0.000 2.255 134 V HA -0.330 3.796 4.120 0.012 0.000 0.247 134 V C 2.931 179.217 176.094 0.320 0.000 1.051 134 V CA 2.149 64.742 62.300 0.489 0.000 1.018 134 V CB -0.380 31.691 31.823 0.413 0.000 0.641 134 V HN 0.504 nan 8.190 nan 0.000 0.445 135 R N -0.135 120.524 120.500 0.265 0.000 2.091 135 R HA -0.159 4.188 4.340 0.012 0.000 0.238 135 R C 2.193 178.641 176.300 0.247 0.000 1.136 135 R CA 1.901 58.139 56.100 0.230 0.000 0.959 135 R CB -0.958 29.455 30.300 0.188 0.000 0.856 135 R HN 0.615 nan 8.270 nan 0.000 0.437 136 V N -1.572 118.444 119.914 0.169 0.000 2.427 136 V HA -0.141 3.986 4.120 0.012 0.000 0.248 136 V C 1.890 178.022 176.094 0.064 0.000 1.051 136 V CA 1.815 64.170 62.300 0.092 0.000 1.048 136 V CB -0.531 31.337 31.823 0.075 0.000 0.666 136 V HN 0.098 nan 8.190 nan 0.000 0.456 137 V N 1.149 121.060 119.914 -0.005 0.000 2.295 137 V HA -0.184 3.943 4.120 0.012 0.000 0.246 137 V C 3.132 178.998 176.094 -0.381 0.000 1.049 137 V CA 2.490 64.570 62.300 -0.366 0.000 1.024 137 V CB -1.230 30.324 31.823 -0.449 0.000 0.648 137 V HN 0.718 nan 8.190 nan 0.000 0.447 138 A N -1.582 121.175 122.820 -0.105 0.000 2.015 138 A HA -0.252 4.075 4.320 0.012 0.000 0.219 138 A C 1.933 179.580 177.584 0.106 0.000 1.163 138 A CA 1.937 53.980 52.037 0.011 0.000 0.646 138 A CB -0.747 18.374 19.000 0.202 0.000 0.806 138 A HN 0.721 nan 8.150 nan 0.000 0.448 139 H N -0.541 118.546 119.070 0.028 0.000 2.299 139 H HA 0.062 4.623 4.556 0.009 0.000 0.302 139 H C 2.413 177.765 175.328 0.040 0.000 1.078 139 H CA 1.949 58.037 56.048 0.067 0.000 1.323 139 H CB -0.047 29.737 29.762 0.036 0.000 1.381 139 H HN 0.486 nan 8.280 nan 0.000 0.498 140 A N 0.163 123.025 122.820 0.071 0.000 2.066 140 A HA -0.048 4.279 4.320 0.012 0.000 0.218 140 A C 2.278 179.846 177.584 -0.027 0.000 1.157 140 A CA 0.699 52.761 52.037 0.040 0.000 0.670 140 A CB -0.500 18.507 19.000 0.011 0.000 0.804 140 A HN 0.403 nan 8.150 nan 0.000 0.453 141 L N -1.038 120.053 121.223 -0.220 0.000 2.109 141 L HA -0.093 4.254 4.340 0.012 0.000 0.207 141 L C 2.582 179.408 176.870 -0.073 0.000 1.086 141 L CA 1.183 55.793 54.840 -0.384 0.000 0.760 141 L CB -0.280 41.116 42.059 -1.105 0.000 0.910 141 L HN 0.435 nan 8.230 nan 0.000 0.437 142 A N 0.062 123.008 122.820 0.210 0.000 2.251 142 A HA -0.063 4.264 4.320 0.012 0.000 0.209 142 A C 1.972 179.816 177.584 0.432 0.000 1.187 142 A CA 0.084 52.473 52.037 0.586 0.000 0.823 142 A CB -0.462 18.865 19.000 0.545 0.000 0.846 142 A HN 0.537 nan 8.150 nan 0.000 0.486 143 R N -0.761 119.888 120.500 0.248 0.000 2.237 143 R HA 0.027 4.374 4.340 0.012 0.000 0.219 143 R C 1.230 177.609 176.300 0.132 0.000 1.080 143 R CA 1.464 57.699 56.100 0.225 0.000 0.995 143 R CB -0.273 30.127 30.300 0.167 0.000 0.875 143 R HN 0.121 nan 8.270 nan 0.000 0.462 144 K N -0.141 120.275 120.400 0.026 0.000 2.426 144 K HA 0.074 4.401 4.320 0.012 0.000 0.193 144 K C 0.468 176.938 176.600 -0.215 0.000 1.028 144 K CA 0.548 56.775 56.287 -0.101 0.000 1.047 144 K CB 0.112 32.512 32.500 -0.166 0.000 0.821 144 K HN 0.292 nan 8.250 nan 0.000 0.513 145 Y N -1.159 119.043 120.300 -0.163 0.000 2.448 145 Y HA 0.086 4.643 4.550 0.012 0.000 0.289 145 Y C 0.496 176.114 175.900 -0.469 0.000 1.114 145 Y CA 0.376 58.258 58.100 -0.362 0.000 1.235 145 Y CB 0.143 38.267 38.460 -0.559 0.000 1.045 145 Y HN 0.063 nan 8.280 nan 0.000 0.554 146 H N 0.000 119.186 119.070 0.194 0.000 2.539 146 H HA 0.000 4.563 4.556 0.012 0.000 0.296 146 H CA 0.000 56.121 56.048 0.121 0.000 1.023 146 H CB 0.000 29.829 29.762 0.111 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496