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 2deh_1_F DATA FIRST_RESID 2 DATA SEQUENCE GKVYKKVELV GTSEEGLEAA IQAALARARK TLRHLDWFEV KEIRGTIGEA DATA SEQUENCE GVKEYQVVLE VGFRLEE 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.880 174.900 -0.033 0.000 0.946 2 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 3 K N -0.435 119.936 120.400 -0.048 0.000 2.180 3 K HA 0.619 4.939 4.320 -0.000 0.000 0.251 3 K C -0.790 175.707 176.600 -0.171 0.000 1.014 3 K CA -0.402 55.795 56.287 -0.149 0.000 0.913 3 K CB 1.617 33.985 32.500 -0.221 0.000 1.008 3 K HN 0.281 nan 8.250 nan 0.000 0.490 4 V N 1.469 121.195 119.914 -0.315 0.000 2.760 4 V HA 0.338 4.458 4.120 -0.000 0.000 0.309 4 V C -1.347 174.499 176.094 -0.413 0.000 1.077 4 V CA -0.952 61.222 62.300 -0.211 0.000 0.910 4 V CB 1.111 32.879 31.823 -0.092 0.000 1.008 4 V HN 0.659 nan 8.190 nan 0.000 0.424 5 Y N 1.911 122.214 120.300 0.004 0.000 2.587 5 Y HA 0.723 5.273 4.550 0.000 0.000 0.337 5 Y C 0.086 175.874 175.900 -0.187 0.000 1.065 5 Y CA -0.862 57.213 58.100 -0.042 0.000 1.126 5 Y CB 1.983 40.534 38.460 0.151 0.000 1.279 5 Y HN 0.523 nan 8.280 nan 0.000 0.489 6 K N 1.313 121.488 120.400 -0.376 0.000 2.375 6 K HA 0.578 4.898 4.320 -0.000 0.000 0.249 6 K C -1.734 174.404 176.600 -0.770 0.000 0.942 6 K CA -0.878 55.078 56.287 -0.551 0.000 0.806 6 K CB 1.486 33.597 32.500 -0.648 0.000 1.227 6 K HN 0.654 nan 8.250 nan 0.000 0.430 7 K N 2.270 122.444 120.400 -0.376 0.000 2.345 7 K HA 0.379 4.698 4.320 -0.000 0.000 0.255 7 K C -1.026 175.537 176.600 -0.062 0.000 0.934 7 K CA -0.981 55.150 56.287 -0.260 0.000 0.801 7 K CB 2.084 34.488 32.500 -0.160 0.000 1.137 7 K HN 0.444 nan 8.250 nan 0.000 0.424 8 V N -1.079 118.874 119.914 0.065 0.000 2.815 8 V HA 0.504 4.624 4.120 -0.000 0.000 0.314 8 V C -0.574 175.548 176.094 0.047 0.000 1.064 8 V CA -0.890 61.473 62.300 0.104 0.000 0.952 8 V CB 1.825 33.764 31.823 0.193 0.000 1.020 8 V HN 0.828 nan 8.190 nan 0.000 0.439 9 E N 2.502 122.723 120.200 0.035 0.000 2.113 9 E HA 0.660 5.010 4.350 -0.000 0.000 0.273 9 E C -1.380 175.231 176.600 0.018 0.000 0.924 9 E CA -0.561 55.853 56.400 0.023 0.000 0.764 9 E CB 1.387 31.100 29.700 0.022 0.000 1.104 9 E HN 0.760 nan 8.360 nan 0.000 0.406 10 L N 3.003 124.233 121.223 0.011 0.000 2.301 10 L HA 0.616 4.956 4.340 -0.000 0.000 0.264 10 L C -0.868 176.002 176.870 0.000 0.000 1.016 10 L CA -1.301 53.539 54.840 0.000 0.000 0.821 10 L CB 2.187 44.237 42.059 -0.014 0.000 1.346 10 L HN 0.289 nan 8.230 nan 0.000 0.429 11 V N 0.691 120.602 119.914 -0.003 0.000 2.380 11 V HA 0.514 4.634 4.120 -0.000 0.000 0.286 11 V C 0.314 176.404 176.094 -0.007 0.000 1.015 11 V CA -0.547 61.753 62.300 0.000 0.000 0.834 11 V CB 1.307 33.133 31.823 0.006 0.000 1.009 11 V HN 0.851 nan 8.190 nan 0.000 0.428 12 G N 2.851 111.642 108.800 -0.014 0.000 2.400 12 G HA2 0.670 4.630 3.960 -0.000 0.000 0.301 12 G HA3 0.670 4.630 3.960 -0.000 0.000 0.301 12 G C -0.053 174.849 174.900 0.003 0.000 1.154 12 G CA -0.102 44.986 45.100 -0.020 0.000 0.852 12 G HN 0.745 nan 8.290 nan 0.000 0.511 13 T N -2.018 112.541 114.554 0.008 0.000 2.916 13 T HA 0.785 5.135 4.350 -0.000 0.000 0.292 13 T C -0.416 174.308 174.700 0.039 0.000 1.055 13 T CA -0.797 61.323 62.100 0.033 0.000 1.009 13 T CB 2.095 70.977 68.868 0.022 0.000 1.118 13 T HN 1.212 nan 8.240 nan 0.000 0.497 14 S N -0.333 115.415 115.700 0.081 0.000 2.586 14 S HA 0.303 4.773 4.470 -0.000 0.000 0.277 14 S C -0.350 174.346 174.600 0.160 0.000 1.131 14 S CA -0.651 57.600 58.200 0.086 0.000 0.848 14 S CB 1.604 64.836 63.200 0.055 0.000 1.091 14 S HN 0.816 nan 8.310 nan 0.000 0.453 15 E N 0.890 121.162 120.200 0.120 0.000 2.474 15 E HA 0.068 4.418 4.350 -0.000 0.000 0.194 15 E C 0.567 177.287 176.600 0.201 0.000 1.041 15 E CA 0.119 56.603 56.400 0.141 0.000 0.874 15 E CB 0.265 30.005 29.700 0.066 0.000 0.914 15 E HN 0.479 nan 8.360 nan 0.000 0.498 16 E N 0.132 120.417 120.200 0.143 0.000 2.166 16 E HA 0.147 4.497 4.350 -0.000 0.000 0.192 16 E C 1.016 177.594 176.600 -0.037 0.000 0.967 16 E CA 0.561 57.005 56.400 0.074 0.000 0.840 16 E CB 0.776 30.485 29.700 0.013 0.000 0.795 16 E HN 0.197 nan 8.360 nan 0.000 0.470 17 G N -0.881 107.789 108.800 -0.216 0.000 2.321 17 G HA2 0.195 4.155 3.960 -0.000 0.000 0.296 17 G HA3 0.195 4.155 3.960 -0.000 0.000 0.296 17 G C 0.099 174.628 174.900 -0.618 0.000 1.287 17 G CA -0.500 44.152 45.100 -0.746 0.000 0.846 17 G HN 0.019 nan 8.290 nan 0.000 0.508 18 L N -0.232 120.652 121.223 -0.564 0.000 2.005 18 L HA 0.044 4.384 4.340 -0.000 0.000 0.207 18 L C 2.829 179.609 176.870 -0.150 0.000 1.072 18 L CA 1.721 56.400 54.840 -0.268 0.000 0.744 18 L CB -0.439 41.513 42.059 -0.179 0.000 0.895 18 L HN 0.648 nan 8.230 nan 0.000 0.433 19 E N 0.449 120.568 120.200 -0.134 0.000 2.085 19 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 19 E C 2.230 178.771 176.600 -0.099 0.000 0.994 19 E CA 1.485 57.829 56.400 -0.093 0.000 0.801 19 E CB -0.326 29.333 29.700 -0.068 0.000 0.743 19 E HN 0.468 nan 8.360 nan 0.000 0.453 20 A N 0.901 123.660 122.820 -0.100 0.000 1.902 20 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 20 A C 2.373 179.919 177.584 -0.065 0.000 1.181 20 A CA 1.852 53.844 52.037 -0.074 0.000 0.623 20 A CB -0.863 18.101 19.000 -0.060 0.000 0.818 20 A HN 0.302 nan 8.150 nan 0.000 0.443 21 A N -0.157 122.628 122.820 -0.059 0.000 1.933 21 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 21 A C 2.119 179.661 177.584 -0.070 0.000 1.175 21 A CA 1.486 53.505 52.037 -0.031 0.000 0.628 21 A CB -0.582 18.428 19.000 0.017 0.000 0.814 21 A HN 0.506 nan 8.150 nan 0.000 0.444 22 I N -0.637 119.868 120.570 -0.110 0.000 2.179 22 I HA -0.271 3.898 4.170 -0.000 0.000 0.242 22 I C 2.752 178.739 176.117 -0.216 0.000 1.088 22 I CA 1.208 62.391 61.300 -0.195 0.000 1.357 22 I CB -0.375 37.469 38.000 -0.261 0.000 1.051 22 I HN 0.348 nan 8.210 nan 0.000 0.409 23 Q N 0.635 120.335 119.800 -0.166 0.000 2.096 23 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 23 Q C 2.469 178.407 176.000 -0.104 0.000 0.982 23 Q CA 1.885 57.607 55.803 -0.135 0.000 0.850 23 Q CB -0.473 28.210 28.738 -0.093 0.000 0.901 23 Q HN 0.580 nan 8.270 nan 0.000 0.422 24 A N 1.167 123.938 122.820 -0.082 0.000 1.908 24 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 24 A C 2.343 179.887 177.584 -0.068 0.000 1.181 24 A CA 2.093 54.094 52.037 -0.060 0.000 0.627 24 A CB -0.696 18.280 19.000 -0.040 0.000 0.818 24 A HN 0.390 nan 8.150 nan 0.000 0.445 25 A N -0.442 122.327 122.820 -0.084 0.000 1.930 25 A HA 0.012 4.332 4.320 -0.000 0.000 0.217 25 A C 2.155 179.682 177.584 -0.095 0.000 1.175 25 A CA 1.435 53.423 52.037 -0.083 0.000 0.627 25 A CB -0.533 18.414 19.000 -0.089 0.000 0.815 25 A HN 0.479 nan 8.150 nan 0.000 0.443 26 L N -0.945 120.202 121.223 -0.126 0.000 2.109 26 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 26 L C 3.085 179.905 176.870 -0.083 0.000 1.086 26 L CA 0.851 55.621 54.840 -0.116 0.000 0.760 26 L CB -0.624 41.342 42.059 -0.155 0.000 0.910 26 L HN 0.434 nan 8.230 nan 0.000 0.437 27 A N 0.584 123.358 122.820 -0.076 0.000 1.883 27 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 27 A C 2.373 179.921 177.584 -0.060 0.000 1.186 27 A CA 2.049 54.050 52.037 -0.060 0.000 0.624 27 A CB -0.506 18.463 19.000 -0.052 0.000 0.822 27 A HN 0.294 nan 8.150 nan 0.000 0.444 28 R N 0.112 120.576 120.500 -0.061 0.000 2.115 28 R HA 0.046 4.386 4.340 -0.000 0.000 0.230 28 R C 2.041 178.297 176.300 -0.074 0.000 1.111 28 R CA 1.753 57.817 56.100 -0.060 0.000 0.976 28 R CB -0.824 29.445 30.300 -0.051 0.000 0.870 28 R HN 0.391 nan 8.270 nan 0.000 0.445 29 A N 0.370 123.140 122.820 -0.083 0.000 1.969 29 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 29 A C 2.192 179.699 177.584 -0.129 0.000 1.169 29 A CA 1.407 53.379 52.037 -0.108 0.000 0.635 29 A CB -0.549 18.393 19.000 -0.098 0.000 0.810 29 A HN 0.394 nan 8.150 nan 0.000 0.445 30 R N -0.015 120.426 120.500 -0.098 0.000 2.189 30 R HA -0.073 4.267 4.340 -0.000 0.000 0.223 30 R C 1.658 177.900 176.300 -0.097 0.000 1.092 30 R CA 1.432 57.477 56.100 -0.093 0.000 0.989 30 R CB -0.150 30.112 30.300 -0.063 0.000 0.876 30 R HN 0.503 nan 8.270 nan 0.000 0.457 31 K N -0.964 119.382 120.400 -0.090 0.000 2.296 31 K HA -0.027 4.293 4.320 -0.000 0.000 0.200 31 K C 1.273 177.817 176.600 -0.094 0.000 1.048 31 K CA 1.615 57.854 56.287 -0.080 0.000 0.966 31 K CB 0.432 32.894 32.500 -0.064 0.000 0.754 31 K HN 0.332 nan 8.250 nan 0.000 0.466 32 T N -2.792 111.689 114.554 -0.122 0.000 3.009 32 T HA 0.285 4.635 4.350 -0.000 0.000 0.267 32 T C 0.362 174.942 174.700 -0.200 0.000 0.942 32 T CA -0.433 61.587 62.100 -0.134 0.000 0.883 32 T CB 0.226 69.028 68.868 -0.110 0.000 1.192 32 T HN -0.130 nan 8.240 nan 0.000 0.524 33 L N 1.863 122.927 121.223 -0.266 0.000 2.329 33 L HA 0.669 5.009 4.340 -0.000 0.000 0.279 33 L C -0.219 176.446 176.870 -0.343 0.000 1.014 33 L CA -1.199 53.381 54.840 -0.432 0.000 0.814 33 L CB 2.066 43.710 42.059 -0.691 0.000 1.257 33 L HN -0.020 nan 8.230 nan 0.000 0.424 34 R N 1.534 121.826 120.500 -0.346 0.000 2.668 34 R HA 0.497 4.837 4.340 -0.000 0.000 0.279 34 R C -0.552 175.611 176.300 -0.228 0.000 0.976 34 R CA -0.924 54.953 56.100 -0.372 0.000 0.978 34 R CB 0.894 30.866 30.300 -0.546 0.000 1.133 34 R HN 0.608 nan 8.270 nan 0.000 0.484 35 H N -0.083 119.024 119.070 0.062 0.000 2.886 35 H HA -0.147 4.409 4.556 -0.000 0.000 0.294 35 H C -0.562 174.897 175.328 0.219 0.000 1.246 35 H CA 0.166 56.300 56.048 0.144 0.000 1.142 35 H CB -1.842 28.026 29.762 0.176 0.000 1.358 35 H HN 0.467 nan 8.280 nan 0.000 0.406 36 L N 1.149 122.502 121.223 0.216 0.000 2.513 36 L HA -0.025 4.315 4.340 -0.000 0.000 0.272 36 L C 1.316 178.349 176.870 0.271 0.000 1.187 36 L CA 0.626 55.601 54.840 0.225 0.000 0.895 36 L CB 0.426 42.547 42.059 0.102 0.000 1.147 36 L HN 0.157 nan 8.230 nan 0.000 0.483 37 D N 1.805 122.404 120.400 0.331 0.000 2.856 37 D HA 0.095 4.734 4.640 -0.000 0.000 0.283 37 D C -0.104 176.459 176.300 0.437 0.000 1.051 37 D CA 0.574 54.810 54.000 0.395 0.000 0.965 37 D CB 0.455 41.578 40.800 0.537 0.000 1.201 37 D HN 0.572 nan 8.370 nan 0.000 0.474 38 W N 0.926 122.296 121.300 0.117 0.000 3.047 38 W HA 0.592 5.252 4.660 -0.000 0.000 0.341 38 W C -1.706 174.917 176.519 0.174 0.000 1.225 38 W CA -1.325 56.064 57.345 0.073 0.000 1.150 38 W CB 0.531 29.947 29.460 -0.074 0.000 1.470 38 W HN -0.147 nan 8.180 nan 0.000 0.578 39 F N -0.117 119.862 119.950 0.048 0.000 2.613 39 F HA 0.819 5.346 4.527 -0.000 0.000 0.314 39 F C -1.154 174.701 175.800 0.092 0.000 1.075 39 F CA -1.557 56.395 58.000 -0.081 0.000 0.945 39 F CB 2.069 41.052 39.000 -0.028 0.000 1.310 39 F HN 0.500 nan 8.300 nan 0.000 0.467 40 E N 1.663 121.989 120.200 0.209 0.000 2.275 40 E HA 0.491 4.841 4.350 -0.000 0.000 0.270 40 E C -1.599 175.130 176.600 0.214 0.000 0.882 40 E CA -1.203 55.287 56.400 0.151 0.000 0.758 40 E CB 3.063 32.849 29.700 0.144 0.000 1.195 40 E HN 0.532 nan 8.360 nan 0.000 0.419 41 V N 3.800 123.837 119.914 0.204 0.000 2.461 41 V HA 0.067 4.187 4.120 -0.000 0.000 0.275 41 V C 0.622 176.777 176.094 0.102 0.000 1.047 41 V CA -0.044 62.356 62.300 0.166 0.000 0.955 41 V CB 1.087 33.008 31.823 0.163 0.000 0.988 41 V HN 0.613 nan 8.190 nan 0.000 0.471 42 K N 2.427 122.876 120.400 0.082 0.000 2.240 42 K HA 0.310 4.630 4.320 -0.000 0.000 0.202 42 K C 0.432 177.063 176.600 0.052 0.000 1.053 42 K CA 0.856 57.179 56.287 0.061 0.000 0.973 42 K CB 0.352 32.883 32.500 0.052 0.000 0.924 42 K HN 0.791 nan 8.250 nan 0.000 0.477 43 E N -0.472 119.759 120.200 0.052 0.000 2.393 43 E HA 0.486 4.836 4.350 -0.000 0.000 0.273 43 E C -0.958 175.674 176.600 0.054 0.000 0.918 43 E CA -0.548 55.880 56.400 0.047 0.000 0.773 43 E CB 2.769 32.491 29.700 0.038 0.000 1.275 43 E HN -0.123 nan 8.360 nan 0.000 0.451 44 I N 2.381 122.985 120.570 0.055 0.000 2.500 44 I HA 0.421 4.591 4.170 -0.000 0.000 0.286 44 I C -0.360 175.796 176.117 0.064 0.000 1.063 44 I CA -0.490 60.852 61.300 0.071 0.000 1.062 44 I CB 1.184 39.233 38.000 0.081 0.000 1.223 44 I HN 0.499 nan 8.210 nan 0.000 0.435 45 R N 4.375 124.912 120.500 0.062 0.000 2.962 45 R HA 0.989 5.329 4.340 -0.000 0.000 0.256 45 R C -0.675 175.636 176.300 0.019 0.000 1.199 45 R CA -1.202 54.919 56.100 0.034 0.000 1.012 45 R CB 2.044 32.355 30.300 0.019 0.000 1.289 45 R HN 0.602 nan 8.270 nan 0.000 0.462 46 G N -0.337 108.447 108.800 -0.025 0.000 2.349 46 G HA2 0.392 4.352 3.960 -0.000 0.000 0.294 46 G HA3 0.392 4.352 3.960 -0.000 0.000 0.294 46 G C -1.335 173.514 174.900 -0.085 0.000 1.380 46 G CA -0.348 44.707 45.100 -0.076 0.000 0.811 46 G HN 0.791 nan 8.290 nan 0.000 0.519 47 T N -1.589 112.902 114.554 -0.106 0.000 2.943 47 T HA 0.772 5.122 4.350 -0.000 0.000 0.284 47 T C -0.074 174.562 174.700 -0.107 0.000 1.015 47 T CA -0.659 61.390 62.100 -0.084 0.000 1.042 47 T CB 1.593 70.424 68.868 -0.061 0.000 1.055 47 T HN 0.539 nan 8.240 nan 0.000 0.500 48 I N 1.308 121.832 120.570 -0.077 0.000 2.404 48 I HA 0.642 4.812 4.170 -0.000 0.000 0.293 48 I C 0.803 176.887 176.117 -0.055 0.000 0.992 48 I CA -0.834 60.421 61.300 -0.074 0.000 1.149 48 I CB 1.803 39.769 38.000 -0.057 0.000 1.315 48 I HN 0.960 nan 8.210 nan 0.000 0.446 49 G N 3.279 112.046 108.800 -0.054 0.000 3.175 49 G HA2 0.345 4.305 3.960 -0.000 0.000 0.255 49 G HA3 0.345 4.305 3.960 -0.000 0.000 0.255 49 G C 0.213 175.095 174.900 -0.030 0.000 1.352 49 G CA -0.281 44.797 45.100 -0.038 0.000 1.037 49 G HN 0.648 nan 8.290 nan 0.000 0.556 50 E N -0.487 119.700 120.200 -0.022 0.000 2.153 50 E HA -0.088 4.262 4.350 -0.000 0.000 0.194 50 E C 2.232 178.823 176.600 -0.015 0.000 0.988 50 E CA 1.136 57.526 56.400 -0.016 0.000 0.811 50 E CB 0.000 29.693 29.700 -0.012 0.000 0.746 50 E HN 0.379 nan 8.360 nan 0.000 0.466 51 A N 0.334 123.144 122.820 -0.016 0.000 2.307 51 A HA 0.426 4.746 4.320 -0.000 0.000 0.218 51 A C 1.070 178.645 177.584 -0.016 0.000 1.228 51 A CA 0.745 52.775 52.037 -0.011 0.000 0.857 51 A CB 0.050 19.047 19.000 -0.006 0.000 0.897 51 A HN 0.322 nan 8.150 nan 0.000 0.495 52 G N -1.265 107.518 108.800 -0.029 0.000 2.785 52 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.218 52 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.218 52 G C -0.174 174.679 174.900 -0.079 0.000 1.251 52 G CA -0.333 44.743 45.100 -0.041 0.000 1.129 52 G HN 0.689 nan 8.290 nan 0.000 0.573 53 V N 2.666 122.508 119.914 -0.120 0.000 2.540 53 V HA 0.296 4.416 4.120 -0.000 0.000 0.297 53 V C 1.663 177.638 176.094 -0.198 0.000 1.024 53 V CA 1.789 63.940 62.300 -0.249 0.000 1.105 53 V CB 1.164 32.673 31.823 -0.524 0.000 0.938 53 V HN 0.893 nan 8.190 nan 0.000 0.482 54 K N 3.968 124.261 120.400 -0.179 0.000 2.102 54 K HA 0.175 4.495 4.320 -0.000 0.000 0.208 54 K C 0.553 177.082 176.600 -0.119 0.000 1.027 54 K CA 0.548 56.769 56.287 -0.110 0.000 0.958 54 K CB 0.315 32.770 32.500 -0.075 0.000 0.819 54 K HN 0.775 nan 8.250 nan 0.000 0.453 55 E N -0.348 119.767 120.200 -0.142 0.000 2.238 55 E HA 0.210 4.560 4.350 -0.000 0.000 0.267 55 E C -1.581 174.926 176.600 -0.155 0.000 0.887 55 E CA -0.797 55.553 56.400 -0.085 0.000 0.769 55 E CB 1.662 31.345 29.700 -0.029 0.000 1.187 55 E HN 0.111 nan 8.360 nan 0.000 0.416 56 Y N 1.396 121.692 120.300 -0.006 0.000 2.323 56 Y HA 0.212 4.762 4.550 0.000 0.000 0.331 56 Y C 0.101 175.997 175.900 -0.007 0.000 1.092 56 Y CA -0.281 57.816 58.100 -0.005 0.000 1.150 56 Y CB 1.331 39.788 38.460 -0.005 0.000 1.200 56 Y HN 0.274 nan 8.280 nan 0.000 0.472 57 Q N 2.590 122.466 119.800 0.126 0.000 2.325 57 Q HA 0.601 4.941 4.340 -0.000 0.000 0.270 57 Q C -1.487 174.557 176.000 0.074 0.000 1.020 57 Q CA -0.855 54.992 55.803 0.073 0.000 0.785 57 Q CB 2.569 31.328 28.738 0.034 0.000 1.259 57 Q HN 0.394 nan 8.270 nan 0.000 0.452 58 V N 3.149 123.096 119.914 0.054 0.000 2.378 58 V HA 0.321 4.441 4.120 -0.000 0.000 0.288 58 V C -0.246 175.865 176.094 0.029 0.000 1.016 58 V CA -0.803 61.523 62.300 0.044 0.000 0.840 58 V CB 1.699 33.539 31.823 0.029 0.000 0.994 58 V HN 0.539 nan 8.190 nan 0.000 0.431 59 V N 7.243 127.179 119.914 0.037 0.000 2.461 59 V HA 0.570 4.689 4.120 -0.000 0.000 0.275 59 V C -0.033 176.088 176.094 0.046 0.000 1.047 59 V CA -0.214 62.105 62.300 0.033 0.000 0.955 59 V CB 1.048 32.891 31.823 0.033 0.000 0.988 59 V HN 0.790 nan 8.190 nan 0.000 0.471 60 L N 1.958 123.206 121.223 0.041 0.000 2.479 60 L HA 0.817 5.157 4.340 -0.000 0.000 0.255 60 L C -0.847 176.052 176.870 0.049 0.000 1.026 60 L CA -0.919 53.963 54.840 0.070 0.000 0.842 60 L CB 2.580 44.697 42.059 0.096 0.000 1.444 60 L HN 0.415 nan 8.230 nan 0.000 0.409 61 E N 0.933 121.167 120.200 0.057 0.000 2.166 61 E HA 0.577 4.927 4.350 -0.000 0.000 0.275 61 E C -1.326 175.237 176.600 -0.062 0.000 0.941 61 E CA -0.892 55.505 56.400 -0.005 0.000 0.784 61 E CB 2.850 32.542 29.700 -0.012 0.000 1.115 61 E HN 0.422 nan 8.360 nan 0.000 0.399 62 V N 2.497 122.357 119.914 -0.090 0.000 2.384 62 V HA 0.470 4.590 4.120 -0.000 0.000 0.287 62 V C 0.367 176.282 176.094 -0.298 0.000 1.020 62 V CA -0.657 61.569 62.300 -0.123 0.000 0.850 62 V CB 1.619 33.453 31.823 0.018 0.000 0.987 62 V HN 0.765 nan 8.190 nan 0.000 0.436 63 G N 4.626 112.922 108.800 -0.841 0.000 2.343 63 G HA2 0.731 4.691 3.960 -0.000 0.000 0.319 63 G HA3 0.731 4.691 3.960 -0.000 0.000 0.319 63 G C -1.035 173.649 174.900 -0.361 0.000 1.126 63 G CA -0.344 43.993 45.100 -1.272 0.000 0.889 63 G HN 0.686 nan 8.290 nan 0.000 0.457 64 F N 0.095 119.999 119.950 -0.077 0.000 2.601 64 F HA 0.689 5.215 4.527 -0.000 0.000 0.309 64 F C -0.245 175.759 175.800 0.340 0.000 1.089 64 F CA -1.732 56.378 58.000 0.183 0.000 0.940 64 F CB 1.677 40.732 39.000 0.091 0.000 1.273 64 F HN 0.501 nan 8.300 nan 0.000 0.450 65 R N 2.985 123.791 120.500 0.510 0.000 2.389 65 R HA 0.502 4.842 4.340 -0.000 0.000 0.295 65 R C -1.125 175.264 176.300 0.149 0.000 1.075 65 R CA -0.433 55.721 56.100 0.089 0.000 1.005 65 R CB 0.609 30.872 30.300 -0.061 0.000 0.987 65 R HN 0.905 nan 8.270 nan 0.000 0.452 66 L N 3.916 125.115 121.223 -0.039 0.000 2.350 66 L HA 0.258 4.598 4.340 -0.000 0.000 0.275 66 L C 0.381 177.252 176.870 0.001 0.000 1.099 66 L CA -0.323 54.555 54.840 0.064 0.000 0.808 66 L CB 1.488 43.548 42.059 0.000 0.000 1.149 66 L HN 0.642 nan 8.230 nan 0.000 0.442 67 E N 1.698 121.945 120.200 0.079 0.000 2.349 67 E HA 0.235 4.585 4.350 -0.000 0.000 0.262 67 E C -0.733 175.873 176.600 0.010 0.000 1.088 67 E CA -0.440 55.981 56.400 0.035 0.000 0.899 67 E CB 1.385 31.149 29.700 0.106 0.000 1.044 67 E HN 0.494 nan 8.360 nan 0.000 0.420 68 E N 0.000 120.195 120.200 -0.009 0.000 2.725 68 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 68 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 68 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 68 E HN 0.000 nan 8.360 nan 0.000 0.440