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 2dsy_1_D DATA FIRST_RESID 3 DATA SEQUENCE GXGTLTRYLE EAXARARYEL IADEEPYYGE IPDLPGVWAT GKSLKECEAN DATA SEQUENCE LQAALEDWLL FLLSRGETPP PLGEVRIELP H 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.914 174.900 0.024 0.000 0.946 3 G CA 0.000 45.116 45.100 0.026 0.000 0.502 6 T N 0.628 115.207 114.554 0.041 0.000 2.684 6 T HA -0.111 4.239 4.350 0.000 0.000 0.267 6 T C 2.483 177.232 174.700 0.081 0.000 1.036 6 T CA 1.807 63.938 62.100 0.053 0.000 1.148 6 T CB -0.353 68.531 68.868 0.027 0.000 0.863 6 T HN 0.301 nan 8.240 nan 0.000 0.436 7 L N 1.000 122.261 121.223 0.063 0.000 2.005 7 L HA -0.102 4.238 4.340 0.000 0.000 0.207 7 L C 3.109 180.052 176.870 0.122 0.000 1.072 7 L CA 1.779 56.668 54.840 0.082 0.000 0.744 7 L CB -1.206 40.884 42.059 0.051 0.000 0.895 7 L HN 0.445 nan 8.230 nan 0.000 0.433 8 T N -3.078 111.528 114.554 0.087 0.000 2.951 8 T HA -0.112 4.238 4.350 0.000 0.000 0.268 8 T C 1.965 176.714 174.700 0.082 0.000 1.073 8 T CA 0.470 62.618 62.100 0.080 0.000 1.134 8 T CB -0.221 68.678 68.868 0.052 0.000 0.884 8 T HN 0.222 nan 8.240 nan 0.000 0.479 9 R N -0.411 120.141 120.500 0.086 0.000 2.081 9 R HA -0.032 4.308 4.340 0.000 0.000 0.235 9 R C 2.271 178.624 176.300 0.089 0.000 1.131 9 R CA 1.552 57.696 56.100 0.073 0.000 0.960 9 R CB -0.569 29.773 30.300 0.070 0.000 0.856 9 R HN 0.480 nan 8.270 nan 0.000 0.436 10 Y N 1.617 121.936 120.300 0.031 0.000 2.145 10 Y HA -0.202 4.349 4.550 0.000 0.000 0.286 10 Y C 2.088 178.013 175.900 0.041 0.000 1.145 10 Y CA 1.537 59.661 58.100 0.041 0.000 1.148 10 Y CB -0.244 38.250 38.460 0.056 0.000 0.981 10 Y HN -0.052 nan 8.280 nan 0.000 0.507 11 L N 0.112 121.452 121.223 0.195 0.000 2.012 11 L HA -0.270 4.070 4.340 0.000 0.000 0.210 11 L C 2.542 179.414 176.870 0.003 0.000 1.073 11 L CA 2.085 56.987 54.840 0.105 0.000 0.748 11 L CB -0.745 41.386 42.059 0.119 0.000 0.891 11 L HN 0.332 nan 8.230 nan 0.000 0.431 12 E N 0.391 120.594 120.200 0.005 0.000 2.077 12 E HA -0.302 4.048 4.350 0.000 0.000 0.193 12 E C 2.063 178.630 176.600 -0.055 0.000 0.989 12 E CA 1.576 57.968 56.400 -0.014 0.000 0.800 12 E CB 0.082 29.782 29.700 -0.000 0.000 0.746 12 E HN 0.361 nan 8.360 nan 0.000 0.452 13 E N 1.025 121.165 120.200 -0.099 0.000 2.072 13 E HA -0.041 4.310 4.350 0.000 0.000 0.191 13 E C 0.533 177.019 176.600 -0.189 0.000 0.985 13 E CA 0.956 57.269 56.400 -0.145 0.000 0.801 13 E CB -0.380 29.214 29.700 -0.177 0.000 0.750 13 E HN 0.379 nan 8.360 nan 0.000 0.452 17 R N 0.845 121.310 120.500 -0.059 0.000 2.317 17 R HA 0.462 4.802 4.340 0.000 0.000 0.208 17 R C 0.836 177.083 176.300 -0.089 0.000 0.914 17 R CA 0.544 56.602 56.100 -0.070 0.000 1.060 17 R CB 0.278 30.521 30.300 -0.094 0.000 1.015 17 R HN 0.499 nan 8.270 nan 0.000 0.498 18 A N 1.586 124.350 122.820 -0.093 0.000 2.462 18 A HA 0.235 4.555 4.320 0.000 0.000 0.243 18 A C -0.009 177.436 177.584 -0.233 0.000 1.076 18 A CA 0.083 51.991 52.037 -0.214 0.000 0.773 18 A CB 0.386 19.256 19.000 -0.217 0.000 1.010 18 A HN 0.074 nan 8.150 nan 0.000 0.493 19 R N 0.748 121.015 120.500 -0.389 0.000 2.621 19 R HA 0.501 4.841 4.340 0.000 0.000 0.292 19 R C -1.803 174.250 176.300 -0.412 0.000 0.969 19 R CA -0.269 55.691 56.100 -0.234 0.000 0.887 19 R CB 1.542 31.791 30.300 -0.086 0.000 1.180 19 R HN 0.776 nan 8.270 nan 0.000 0.450 20 Y N 0.349 120.683 120.300 0.057 0.000 2.509 20 Y HA 0.459 5.009 4.550 0.001 0.000 0.341 20 Y C 0.542 176.533 175.900 0.152 0.000 1.038 20 Y CA -0.704 57.461 58.100 0.108 0.000 1.089 20 Y CB 2.045 40.570 38.460 0.109 0.000 1.241 20 Y HN 0.228 nan 8.280 nan 0.000 0.468 21 E N 1.911 122.327 120.200 0.361 0.000 2.308 21 E HA 0.349 4.699 4.350 0.000 0.000 0.275 21 E C -1.535 175.168 176.600 0.171 0.000 0.890 21 E CA -0.732 55.806 56.400 0.230 0.000 0.754 21 E CB 2.735 32.551 29.700 0.193 0.000 1.207 21 E HN 0.592 nan 8.360 nan 0.000 0.426 22 L N 4.387 125.637 121.223 0.045 0.000 2.313 22 L HA 0.397 4.738 4.340 0.000 0.000 0.282 22 L C 0.476 177.299 176.870 -0.078 0.000 1.092 22 L CA -0.219 54.563 54.840 -0.098 0.000 0.831 22 L CB 0.044 42.029 42.059 -0.125 0.000 1.159 22 L HN 0.396 nan 8.230 nan 0.000 0.442 23 I N 0.585 121.101 120.570 -0.091 0.000 2.957 23 I HA 0.812 4.982 4.170 0.000 0.000 0.310 23 I C -0.180 175.889 176.117 -0.080 0.000 1.063 23 I CA -0.978 60.276 61.300 -0.077 0.000 1.033 23 I CB 2.143 40.105 38.000 -0.064 0.000 1.230 23 I HN 0.487 nan 8.210 nan 0.000 0.447 24 A N 2.598 125.379 122.820 -0.065 0.000 2.582 24 A HA 0.683 5.003 4.320 0.000 0.000 0.336 24 A C -0.872 176.692 177.584 -0.033 0.000 1.445 24 A CA 0.007 52.013 52.037 -0.053 0.000 0.997 24 A CB -0.502 18.470 19.000 -0.047 0.000 1.148 24 A HN 0.823 nan 8.150 nan 0.000 0.514 25 D N 0.427 120.813 120.400 -0.024 0.000 2.671 25 D HA 0.164 4.804 4.640 0.000 0.000 0.273 25 D C 1.116 177.425 176.300 0.014 0.000 1.264 25 D CA 0.065 54.067 54.000 0.002 0.000 0.788 25 D CB 0.768 41.580 40.800 0.020 0.000 1.324 25 D HN 0.429 nan 8.370 nan 0.000 0.424 26 E N 0.197 120.415 120.200 0.030 0.000 2.114 26 E HA -0.192 4.158 4.350 0.000 0.000 0.199 26 E C -0.195 176.438 176.600 0.056 0.000 1.008 26 E CA 1.162 57.585 56.400 0.038 0.000 0.810 26 E CB -0.076 29.650 29.700 0.043 0.000 0.739 26 E HN 0.372 nan 8.360 nan 0.000 0.456 27 E N 1.750 121.995 120.200 0.075 0.000 2.267 27 E HA 0.110 4.460 4.350 0.000 0.000 0.241 27 E C -1.999 174.664 176.600 0.105 0.000 0.950 27 E CA -1.898 54.570 56.400 0.113 0.000 0.776 27 E CB 1.427 31.209 29.700 0.136 0.000 1.207 27 E HN 0.217 nan 8.360 nan 0.000 0.436 28 P HA -0.107 nan 4.420 nan 0.000 0.237 28 P C -0.405 176.764 177.300 -0.219 0.000 1.178 28 P CA 0.638 63.665 63.100 -0.122 0.000 0.766 28 P CB -0.001 31.550 31.700 -0.249 0.000 0.876 29 Y N -0.223 120.151 120.300 0.124 0.000 2.335 29 Y HA 0.385 4.935 4.550 -0.000 0.000 0.339 29 Y C 0.255 176.305 175.900 0.251 0.000 0.987 29 Y CA -1.020 57.182 58.100 0.169 0.000 1.140 29 Y CB 0.753 39.284 38.460 0.119 0.000 1.173 29 Y HN -0.135 nan 8.280 nan 0.000 0.486 30 Y N 2.288 122.747 120.300 0.265 0.000 2.377 30 Y HA 0.807 5.357 4.550 0.000 0.000 0.339 30 Y C -0.194 175.839 175.900 0.223 0.000 1.011 30 Y CA -1.010 57.219 58.100 0.215 0.000 1.093 30 Y CB 1.639 40.154 38.460 0.092 0.000 1.201 30 Y HN 0.674 nan 8.280 nan 0.000 0.455 31 G N 4.368 112.863 108.800 -0.508 0.000 2.571 31 G HA2 0.594 4.554 3.960 0.000 0.000 0.304 31 G HA3 0.594 4.554 3.960 0.000 0.000 0.304 31 G C -1.975 172.446 174.900 -0.799 0.000 1.314 31 G CA -0.998 43.705 45.100 -0.662 0.000 0.975 31 G HN 0.788 nan 8.290 nan 0.000 0.485 32 E N -0.048 119.780 120.200 -0.621 0.000 2.412 32 E HA 0.542 4.892 4.350 0.000 0.000 0.279 32 E C -1.562 174.864 176.600 -0.290 0.000 0.984 32 E CA -1.030 55.161 56.400 -0.347 0.000 0.788 32 E CB 2.079 31.670 29.700 -0.182 0.000 1.277 32 E HN 0.319 nan 8.360 nan 0.000 0.455 33 I N 2.604 123.044 120.570 -0.218 0.000 2.337 33 I HA 0.235 4.405 4.170 0.000 0.000 0.285 33 I C -1.798 174.229 176.117 -0.149 0.000 1.041 33 I CA -2.345 58.836 61.300 -0.198 0.000 1.199 33 I CB 1.420 39.285 38.000 -0.225 0.000 1.370 33 I HN 0.461 nan 8.210 nan 0.000 0.470 34 P HA -0.137 nan 4.420 nan 0.000 0.218 34 P C 0.607 177.874 177.300 -0.056 0.000 1.148 34 P CA 1.270 64.331 63.100 -0.065 0.000 0.822 34 P CB 0.142 31.812 31.700 -0.049 0.000 0.784 35 D N -0.848 119.510 120.400 -0.069 0.000 2.310 35 D HA -0.038 4.602 4.640 0.000 0.000 0.212 35 D C 0.471 176.752 176.300 -0.032 0.000 0.965 35 D CA 0.848 54.824 54.000 -0.040 0.000 0.879 35 D CB -0.316 40.457 40.800 -0.045 0.000 0.921 35 D HN 0.232 nan 8.370 nan 0.000 0.510 36 L N 1.757 122.904 121.223 -0.128 0.000 2.384 36 L HA 0.333 4.673 4.340 0.000 0.000 0.261 36 L C -2.422 174.318 176.870 -0.217 0.000 1.024 36 L CA -2.019 52.666 54.840 -0.259 0.000 0.899 36 L CB 1.335 42.985 42.059 -0.682 0.000 1.243 36 L HN -0.261 nan 8.230 nan 0.000 0.449 37 P HA 0.006 nan 4.420 nan 0.000 0.260 37 P C 0.963 178.331 177.300 0.114 0.000 1.185 37 P CA 1.027 64.174 63.100 0.078 0.000 0.763 37 P CB 1.042 32.828 31.700 0.144 0.000 0.776 38 G N 2.133 111.019 108.800 0.144 0.000 2.194 38 G HA2 -0.206 3.754 3.960 0.000 0.000 0.236 38 G HA3 -0.206 3.754 3.960 0.000 0.000 0.236 38 G C -0.052 174.890 174.900 0.070 0.000 0.987 38 G CA -0.193 45.043 45.100 0.227 0.000 0.635 38 G HN 0.508 nan 8.290 nan 0.000 0.520 39 V N 3.348 123.164 119.914 -0.163 0.000 2.322 39 V HA 0.621 4.741 4.120 0.000 0.000 0.258 39 V C 0.481 176.552 176.094 -0.039 0.000 1.074 39 V CA 0.157 62.293 62.300 -0.273 0.000 0.909 39 V CB -0.584 30.902 31.823 -0.561 0.000 1.090 39 V HN 0.569 nan 8.190 nan 0.000 0.486 40 W N 3.474 124.648 121.300 -0.209 0.000 3.025 40 W HA 0.913 5.573 4.660 -0.000 0.000 0.343 40 W C -0.886 175.508 176.519 -0.208 0.000 1.246 40 W CA -0.942 56.234 57.345 -0.282 0.000 1.178 40 W CB 1.710 31.015 29.460 -0.258 0.000 1.463 40 W HN 0.557 nan 8.180 nan 0.000 0.578 41 A N 1.169 123.980 122.820 -0.015 0.000 2.586 41 A HA 0.829 5.149 4.320 0.000 0.000 0.290 41 A C -0.840 176.815 177.584 0.118 0.000 1.086 41 A CA -0.247 51.768 52.037 -0.038 0.000 0.665 41 A CB 1.230 20.190 19.000 -0.068 0.000 1.279 41 A HN 1.068 nan 8.150 nan 0.000 0.423 42 T N -1.904 112.744 114.554 0.157 0.000 2.901 42 T HA 0.926 5.276 4.350 0.000 0.000 0.293 42 T C -0.016 174.785 174.700 0.168 0.000 1.084 42 T CA -0.194 62.045 62.100 0.232 0.000 1.008 42 T CB 1.767 70.811 68.868 0.293 0.000 1.170 42 T HN 2.303 nan 8.240 nan 0.000 0.509 43 G N -0.161 108.763 108.800 0.207 0.000 2.649 43 G HA2 0.493 4.453 3.960 0.000 0.000 0.290 43 G HA3 0.493 4.453 3.960 0.000 0.000 0.290 43 G C -0.293 174.737 174.900 0.217 0.000 1.426 43 G CA -0.974 44.222 45.100 0.159 0.000 0.794 43 G HN 0.670 nan 8.290 nan 0.000 0.483 44 K N -0.762 119.731 120.400 0.155 0.000 2.365 44 K HA 0.168 4.489 4.320 0.000 0.000 0.197 44 K C 1.018 177.757 176.600 0.230 0.000 1.042 44 K CA 0.989 57.383 56.287 0.179 0.000 0.987 44 K CB 0.276 32.836 32.500 0.100 0.000 0.779 44 K HN 0.508 nan 8.250 nan 0.000 0.484 45 S N -0.743 115.001 115.700 0.074 0.000 2.595 45 S HA 0.228 4.699 4.470 0.000 0.000 0.281 45 S C 0.496 174.767 174.600 -0.549 0.000 1.117 45 S CA -0.888 57.178 58.200 -0.224 0.000 0.873 45 S CB 1.515 64.624 63.200 -0.152 0.000 1.108 45 S HN -0.092 nan 8.310 nan 0.000 0.477 46 L N 1.729 122.325 121.223 -1.045 0.000 2.042 46 L HA 0.053 4.393 4.340 0.000 0.000 0.210 46 L C 2.468 179.072 176.870 -0.443 0.000 1.076 46 L CA 2.070 56.421 54.840 -0.815 0.000 0.749 46 L CB -1.191 40.402 42.059 -0.777 0.000 0.893 46 L HN 1.010 nan 8.230 nan 0.000 0.432 47 K N -0.683 119.524 120.400 -0.322 0.000 2.057 47 K HA -0.230 4.090 4.320 0.000 0.000 0.207 47 K C 2.131 178.655 176.600 -0.126 0.000 1.049 47 K CA 1.666 57.835 56.287 -0.197 0.000 0.931 47 K CB -0.139 32.272 32.500 -0.147 0.000 0.714 47 K HN 0.441 nan 8.250 nan 0.000 0.440 48 E N 0.067 120.203 120.200 -0.106 0.000 2.072 48 E HA -0.227 4.123 4.350 0.000 0.000 0.191 48 E C 2.076 178.670 176.600 -0.010 0.000 0.985 48 E CA 1.273 57.648 56.400 -0.043 0.000 0.801 48 E CB -0.177 29.512 29.700 -0.018 0.000 0.750 48 E HN 0.463 nan 8.360 nan 0.000 0.452 49 C N 1.213 120.511 119.300 -0.002 0.000 2.413 49 C HA -0.150 4.311 4.460 0.000 0.000 0.276 49 C C 2.664 177.728 174.990 0.122 0.000 1.236 49 C CA 1.607 60.680 59.018 0.091 0.000 1.735 49 C CB -1.023 26.818 27.740 0.169 0.000 2.031 49 C HN 0.600 nan 8.230 nan 0.000 0.474 50 E N 0.055 120.297 120.200 0.070 0.000 2.058 50 E HA -0.201 4.150 4.350 0.000 0.000 0.194 50 E C 2.284 178.916 176.600 0.054 0.000 0.997 50 E CA 1.476 57.941 56.400 0.108 0.000 0.801 50 E CB -0.260 29.423 29.700 -0.029 0.000 0.746 50 E HN 0.715 nan 8.360 nan 0.000 0.450 51 A N 1.321 124.147 122.820 0.010 0.000 1.908 51 A HA -0.227 4.093 4.320 0.000 0.000 0.218 51 A C 1.900 179.488 177.584 0.007 0.000 1.181 51 A CA 1.790 53.829 52.037 0.004 0.000 0.627 51 A CB -0.628 18.366 19.000 -0.009 0.000 0.818 51 A HN 0.275 nan 8.150 nan 0.000 0.445 52 N N -0.397 118.309 118.700 0.010 0.000 2.244 52 N HA -0.100 4.640 4.740 0.000 0.000 0.183 52 N C 1.521 177.018 175.510 -0.022 0.000 1.016 52 N CA 1.286 54.332 53.050 -0.006 0.000 0.866 52 N CB -0.510 37.976 38.487 -0.002 0.000 0.980 52 N HN 0.429 nan 8.380 nan 0.000 0.430 53 L N 1.408 122.629 121.223 -0.003 0.000 2.056 53 L HA -0.088 4.252 4.340 0.000 0.000 0.207 53 L C 2.328 179.180 176.870 -0.030 0.000 1.078 53 L CA 1.629 56.448 54.840 -0.035 0.000 0.749 53 L CB -0.655 41.392 42.059 -0.020 0.000 0.901 53 L HN 0.151 nan 8.230 nan 0.000 0.433 54 Q N -0.867 118.934 119.800 0.002 0.000 2.079 54 Q HA -0.192 4.148 4.340 0.000 0.000 0.200 54 Q C 2.185 178.194 176.000 0.015 0.000 0.974 54 Q CA 1.666 57.474 55.803 0.010 0.000 0.840 54 Q CB -0.213 28.537 28.738 0.020 0.000 0.898 54 Q HN 0.638 nan 8.270 nan 0.000 0.430 55 A N 0.798 123.622 122.820 0.006 0.000 1.892 55 A HA -0.241 4.080 4.320 0.000 0.000 0.218 55 A C 2.264 179.853 177.584 0.009 0.000 1.188 55 A CA 2.040 54.081 52.037 0.008 0.000 0.631 55 A CB -1.132 17.865 19.000 -0.006 0.000 0.822 55 A HN 0.572 nan 8.150 nan 0.000 0.447 56 A N -0.787 122.020 122.820 -0.021 0.000 1.898 56 A HA 0.048 4.369 4.320 0.000 0.000 0.216 56 A C 2.128 179.734 177.584 0.037 0.000 1.181 56 A CA 1.638 53.655 52.037 -0.032 0.000 0.620 56 A CB -0.632 18.295 19.000 -0.123 0.000 0.819 56 A HN 0.788 nan 8.150 nan 0.000 0.442 57 L N 0.412 121.644 121.223 0.013 0.000 2.012 57 L HA -0.202 4.138 4.340 0.000 0.000 0.210 57 L C 2.147 179.145 176.870 0.213 0.000 1.073 57 L CA 2.597 57.475 54.840 0.063 0.000 0.748 57 L CB -0.745 41.324 42.059 0.016 0.000 0.891 57 L HN 0.535 nan 8.230 nan 0.000 0.431 58 E N -0.768 119.519 120.200 0.146 0.000 2.106 58 E HA -0.204 4.146 4.350 0.000 0.000 0.192 58 E C 1.797 178.496 176.600 0.165 0.000 0.984 58 E CA 1.205 57.696 56.400 0.152 0.000 0.806 58 E CB -0.187 29.570 29.700 0.095 0.000 0.750 58 E HN 0.572 nan 8.360 nan 0.000 0.458 59 D N 0.090 120.577 120.400 0.146 0.000 2.144 59 D HA -0.151 4.490 4.640 0.000 0.000 0.200 59 D C 1.454 177.880 176.300 0.209 0.000 0.978 59 D CA 0.680 54.761 54.000 0.136 0.000 0.833 59 D CB -0.341 40.507 40.800 0.080 0.000 0.961 59 D HN 0.283 nan 8.370 nan 0.000 0.470 60 W N 0.981 122.305 121.300 0.040 0.000 2.379 60 W HA -0.148 4.513 4.660 0.001 0.000 0.307 60 W C 2.021 178.624 176.519 0.141 0.000 1.200 60 W CA 0.718 58.105 57.345 0.070 0.000 1.297 60 W CB -0.338 29.139 29.460 0.029 0.000 1.140 60 W HN -0.037 nan 8.180 nan 0.000 0.507 61 L N 0.812 122.310 121.223 0.458 0.000 2.017 61 L HA -0.146 4.194 4.340 0.000 0.000 0.208 61 L C 2.407 179.290 176.870 0.022 0.000 1.073 61 L CA 1.952 56.912 54.840 0.201 0.000 0.745 61 L CB -1.571 40.674 42.059 0.311 0.000 0.894 61 L HN 0.195 nan 8.230 nan 0.000 0.432 62 L N -0.799 120.470 121.223 0.076 0.000 2.021 62 L HA -0.289 4.052 4.340 0.000 0.000 0.215 62 L C 2.360 179.229 176.870 -0.002 0.000 1.074 62 L CA 2.229 57.089 54.840 0.033 0.000 0.760 62 L CB -1.207 40.891 42.059 0.065 0.000 0.889 62 L HN 0.421 nan 8.230 nan 0.000 0.433 63 F N -0.667 119.207 119.950 -0.126 0.000 2.043 63 F HA -0.295 4.232 4.527 0.000 0.000 0.297 63 F C 2.099 177.766 175.800 -0.221 0.000 1.121 63 F CA 2.038 59.937 58.000 -0.168 0.000 1.199 63 F CB -0.558 38.322 39.000 -0.201 0.000 0.968 63 F HN 0.121 nan 8.300 nan 0.000 0.478 64 L N 0.292 121.315 121.223 -0.333 0.000 1.989 64 L HA -0.239 4.101 4.340 0.000 0.000 0.211 64 L C 2.459 179.126 176.870 -0.337 0.000 1.071 64 L CA 1.759 56.341 54.840 -0.431 0.000 0.749 64 L CB -1.199 40.583 42.059 -0.461 0.000 0.890 64 L HN 0.224 nan 8.230 nan 0.000 0.431 65 L N -0.979 120.100 121.223 -0.241 0.000 2.042 65 L HA -0.235 4.105 4.340 0.000 0.000 0.210 65 L C 2.625 179.390 176.870 -0.176 0.000 1.076 65 L CA 1.581 56.315 54.840 -0.177 0.000 0.749 65 L CB -0.868 41.118 42.059 -0.121 0.000 0.893 65 L HN 0.466 nan 8.230 nan 0.000 0.432 66 S N -0.303 115.280 115.700 -0.195 0.000 2.447 66 S HA -0.146 4.324 4.470 0.000 0.000 0.233 66 S C 1.908 176.375 174.600 -0.222 0.000 1.006 66 S CA 0.627 58.721 58.200 -0.177 0.000 0.957 66 S CB -0.317 62.793 63.200 -0.151 0.000 0.773 66 S HN 0.412 nan 8.310 nan 0.000 0.507 67 R N 0.791 121.098 120.500 -0.323 0.000 2.310 67 R HA 0.231 4.571 4.340 0.000 0.000 0.202 67 R C 1.300 177.475 176.300 -0.208 0.000 0.933 67 R CA 0.400 56.318 56.100 -0.304 0.000 1.054 67 R CB -0.277 29.749 30.300 -0.456 0.000 0.985 67 R HN 0.605 nan 8.270 nan 0.000 0.489 68 G N 1.728 110.422 108.800 -0.177 0.000 2.176 68 G HA2 -0.226 3.734 3.960 0.000 0.000 0.252 68 G HA3 -0.226 3.734 3.960 0.000 0.000 0.252 68 G C -0.274 174.551 174.900 -0.124 0.000 1.024 68 G CA 0.001 45.025 45.100 -0.126 0.000 0.755 68 G HN 0.235 nan 8.290 nan 0.000 0.507 69 E N 0.471 120.575 120.200 -0.159 0.000 2.212 69 E HA 0.580 4.930 4.350 0.000 0.000 0.270 69 E C 0.575 177.092 176.600 -0.139 0.000 0.956 69 E CA 0.102 56.418 56.400 -0.140 0.000 0.825 69 E CB 1.562 31.163 29.700 -0.164 0.000 1.167 69 E HN 0.451 nan 8.360 nan 0.000 0.400 70 T N -0.494 113.999 114.554 -0.102 0.000 2.875 70 T HA 0.539 4.889 4.350 0.000 0.000 0.284 70 T C -2.115 172.537 174.700 -0.081 0.000 0.995 70 T CA -1.673 60.366 62.100 -0.102 0.000 1.060 70 T CB 1.251 70.080 68.868 -0.066 0.000 0.967 70 T HN 0.152 nan 8.240 nan 0.000 0.476 71 P HA 0.397 nan 4.420 nan 0.000 0.276 71 P C -2.774 174.616 177.300 0.149 0.000 1.252 71 P CA -1.797 61.320 63.100 0.029 0.000 0.802 71 P CB -0.713 30.940 31.700 -0.078 0.000 1.035 72 P HA 0.122 nan 4.420 nan 0.000 0.266 72 P C -2.193 175.291 177.300 0.306 0.000 1.195 72 P CA -0.662 62.590 63.100 0.254 0.000 0.768 72 P CB -1.156 30.696 31.700 0.254 0.000 0.838 73 P HA 0.106 nan 4.420 nan 0.000 0.271 73 P C -0.716 176.670 177.300 0.143 0.000 1.218 73 P CA 0.333 63.556 63.100 0.205 0.000 0.780 73 P CB 0.641 32.413 31.700 0.120 0.000 0.901 74 L N 2.586 123.862 121.223 0.088 0.000 2.371 74 L HA 0.412 4.753 4.340 0.000 0.000 0.262 74 L C 1.400 178.259 176.870 -0.019 0.000 1.054 74 L CA -0.289 54.532 54.840 -0.032 0.000 0.924 74 L CB 0.229 42.158 42.059 -0.217 0.000 1.295 74 L HN 0.741 nan 8.230 nan 0.000 0.441 75 G N 2.583 111.384 108.800 0.003 0.000 2.561 75 G HA2 -0.331 3.629 3.960 0.000 0.000 0.289 75 G HA3 -0.331 3.629 3.960 0.000 0.000 0.289 75 G C 0.601 175.514 174.900 0.021 0.000 1.169 75 G CA 0.520 45.624 45.100 0.005 0.000 0.980 75 G HN 0.774 nan 8.290 nan 0.000 0.550 76 E N 0.048 120.259 120.200 0.018 0.000 2.489 76 E HA 0.314 4.664 4.350 0.000 0.000 0.193 76 E C 0.561 177.189 176.600 0.046 0.000 1.057 76 E CA 0.360 56.778 56.400 0.029 0.000 0.866 76 E CB 0.311 30.024 29.700 0.022 0.000 0.916 76 E HN 0.401 nan 8.360 nan 0.000 0.500 77 V N 2.100 122.042 119.914 0.048 0.000 2.408 77 V HA 0.295 4.415 4.120 0.000 0.000 0.267 77 V C 0.077 176.293 176.094 0.204 0.000 1.047 77 V CA -0.249 62.104 62.300 0.087 0.000 0.937 77 V CB 0.323 32.156 31.823 0.016 0.000 0.999 77 V HN 0.186 nan 8.190 nan 0.000 0.472 78 R N 4.111 124.745 120.500 0.224 0.000 2.837 78 R HA 0.714 5.054 4.340 0.000 0.000 0.271 78 R C -1.264 175.119 176.300 0.139 0.000 0.993 78 R CA -0.878 55.353 56.100 0.219 0.000 0.931 78 R CB 2.726 33.091 30.300 0.107 0.000 1.206 78 R HN 0.560 nan 8.270 nan 0.000 0.474 79 I N 2.124 122.686 120.570 -0.014 0.000 2.355 79 I HA 0.253 4.423 4.170 0.000 0.000 0.288 79 I C -0.310 175.768 176.117 -0.065 0.000 0.999 79 I CA -0.608 60.635 61.300 -0.094 0.000 1.163 79 I CB 1.556 39.398 38.000 -0.263 0.000 1.316 79 I HN 0.302 nan 8.210 nan 0.000 0.454 80 E N 7.114 127.291 120.200 -0.039 0.000 2.191 80 E HA 0.474 4.825 4.350 0.000 0.000 0.278 80 E C -0.708 175.863 176.600 -0.048 0.000 0.972 80 E CA -0.781 55.596 56.400 -0.038 0.000 0.804 80 E CB 2.601 32.285 29.700 -0.027 0.000 1.110 80 E HN 0.472 nan 8.360 nan 0.000 0.394 81 L N 3.734 124.927 121.223 -0.049 0.000 2.290 81 L HA 0.306 4.646 4.340 0.000 0.000 0.284 81 L C -1.897 174.948 176.870 -0.041 0.000 1.078 81 L CA -1.941 52.872 54.840 -0.044 0.000 0.815 81 L CB -0.045 41.988 42.059 -0.044 0.000 1.162 81 L HN 0.146 nan 8.230 nan 0.000 0.435 82 P HA 0.170 nan 4.420 nan 0.000 0.268 82 P C -0.478 176.818 177.300 -0.007 0.000 1.204 82 P CA 0.029 63.084 63.100 -0.076 0.000 0.768 82 P CB 0.294 31.982 31.700 -0.020 0.000 0.842 83 H N 0.000 119.059 119.070 -0.018 0.000 0.000 83 H HA 0.000 4.556 4.556 0.000 0.000 0.000 83 H CA 0.000 56.037 56.048 -0.019 0.000 0.000 83 H CB 0.000 29.751 29.762 -0.018 0.000 0.000 83 H HN 0.000 nan 8.280 nan 0.000 0.000