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_C 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 -0.001 0.000 0.244 2 G C 0.000 174.870 174.900 -0.050 0.000 0.946 2 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 3 K N -0.643 119.716 120.400 -0.068 0.000 2.295 3 K HA 0.552 4.871 4.320 -0.001 0.000 0.270 3 K C -0.690 175.784 176.600 -0.209 0.000 1.011 3 K CA -0.235 55.943 56.287 -0.182 0.000 0.953 3 K CB 1.665 34.030 32.500 -0.225 0.000 0.956 3 K HN 0.225 nan 8.250 nan 0.000 0.477 4 V N 3.225 122.938 119.914 -0.335 0.000 2.638 4 V HA 0.310 4.430 4.120 -0.001 0.000 0.306 4 V C -1.229 174.647 176.094 -0.363 0.000 1.052 4 V CA -0.940 61.233 62.300 -0.212 0.000 0.885 4 V CB 0.964 32.732 31.823 -0.092 0.000 0.999 4 V HN 0.597 nan 8.190 nan 0.000 0.424 5 Y N 2.381 122.686 120.300 0.007 0.000 2.568 5 Y HA 0.715 5.265 4.550 -0.001 0.000 0.327 5 Y C 0.202 175.989 175.900 -0.188 0.000 1.163 5 Y CA -0.805 57.275 58.100 -0.032 0.000 1.219 5 Y CB 1.678 40.247 38.460 0.182 0.000 1.308 5 Y HN 0.488 nan 8.280 nan 0.000 0.503 6 K N 1.106 121.278 120.400 -0.379 0.000 2.426 6 K HA 0.542 4.862 4.320 -0.001 0.000 0.251 6 K C -1.776 174.379 176.600 -0.741 0.000 0.941 6 K CA -0.884 55.067 56.287 -0.560 0.000 0.808 6 K CB 1.503 33.598 32.500 -0.675 0.000 1.265 6 K HN 0.639 nan 8.250 nan 0.000 0.432 7 K N 2.214 122.413 120.400 -0.336 0.000 2.345 7 K HA 0.411 4.731 4.320 -0.001 0.000 0.255 7 K C -1.024 175.557 176.600 -0.032 0.000 0.934 7 K CA -0.988 55.166 56.287 -0.221 0.000 0.801 7 K CB 2.082 34.505 32.500 -0.129 0.000 1.137 7 K HN 0.407 nan 8.250 nan 0.000 0.424 8 V N -1.139 118.824 119.914 0.081 0.000 2.864 8 V HA 0.500 4.620 4.120 -0.001 0.000 0.314 8 V C -0.549 175.575 176.094 0.049 0.000 1.073 8 V CA -0.964 61.403 62.300 0.111 0.000 0.956 8 V CB 1.827 33.763 31.823 0.189 0.000 1.023 8 V HN 0.812 nan 8.190 nan 0.000 0.435 9 E N 2.347 122.568 120.200 0.035 0.000 2.133 9 E HA 0.693 5.043 4.350 -0.001 0.000 0.274 9 E C -1.477 175.131 176.600 0.013 0.000 0.930 9 E CA -0.586 55.827 56.400 0.021 0.000 0.770 9 E CB 1.559 31.271 29.700 0.021 0.000 1.104 9 E HN 0.739 nan 8.360 nan 0.000 0.403 10 L N 2.872 124.097 121.223 0.003 0.000 2.301 10 L HA 0.615 4.955 4.340 -0.001 0.000 0.264 10 L C -0.871 175.993 176.870 -0.010 0.000 1.016 10 L CA -1.295 53.539 54.840 -0.009 0.000 0.821 10 L CB 2.215 44.259 42.059 -0.026 0.000 1.346 10 L HN 0.302 nan 8.230 nan 0.000 0.429 11 V N 0.820 120.726 119.914 -0.013 0.000 2.340 11 V HA 0.438 4.557 4.120 -0.001 0.000 0.277 11 V C 0.369 176.452 176.094 -0.017 0.000 1.017 11 V CA -0.553 61.742 62.300 -0.009 0.000 0.820 11 V CB 1.248 33.070 31.823 -0.001 0.000 1.028 11 V HN 0.859 nan 8.190 nan 0.000 0.436 12 G N 2.916 111.700 108.800 -0.028 0.000 2.395 12 G HA2 0.610 4.569 3.960 -0.001 0.000 0.283 12 G HA3 0.610 4.569 3.960 -0.001 0.000 0.283 12 G C 0.090 174.985 174.900 -0.009 0.000 1.178 12 G CA 0.069 45.149 45.100 -0.032 0.000 0.837 12 G HN 0.707 nan 8.290 nan 0.000 0.518 13 T N -1.893 112.661 114.554 -0.002 0.000 2.930 13 T HA 0.793 5.142 4.350 -0.001 0.000 0.290 13 T C -0.312 174.406 174.700 0.031 0.000 1.052 13 T CA -0.754 61.360 62.100 0.023 0.000 1.017 13 T CB 2.097 70.974 68.868 0.016 0.000 1.137 13 T HN 1.379 nan 8.240 nan 0.000 0.511 14 S N -0.532 115.211 115.700 0.071 0.000 2.675 14 S HA 0.207 4.676 4.470 -0.001 0.000 0.297 14 S C -0.268 174.430 174.600 0.163 0.000 1.035 14 S CA -0.632 57.616 58.200 0.079 0.000 0.852 14 S CB 1.087 64.314 63.200 0.045 0.000 1.051 14 S HN 0.832 nan 8.310 nan 0.000 0.451 15 E N 2.178 122.451 120.200 0.122 0.000 2.478 15 E HA 0.045 4.395 4.350 -0.001 0.000 0.194 15 E C 0.991 177.718 176.600 0.212 0.000 1.045 15 E CA 0.270 56.760 56.400 0.151 0.000 0.868 15 E CB 0.287 30.028 29.700 0.068 0.000 0.885 15 E HN 0.703 nan 8.360 nan 0.000 0.505 16 E N 0.782 121.064 120.200 0.137 0.000 2.057 16 E HA 0.122 4.471 4.350 -0.001 0.000 0.190 16 E C 1.058 177.615 176.600 -0.072 0.000 0.969 16 E CA 0.633 57.066 56.400 0.055 0.000 0.812 16 E CB 0.382 30.084 29.700 0.003 0.000 0.777 16 E HN 0.153 nan 8.360 nan 0.000 0.455 17 G N -0.739 107.932 108.800 -0.214 0.000 2.430 17 G HA2 0.226 4.185 3.960 -0.001 0.000 0.300 17 G HA3 0.226 4.185 3.960 -0.001 0.000 0.300 17 G C 0.017 174.649 174.900 -0.447 0.000 1.330 17 G CA -0.807 43.942 45.100 -0.586 0.000 0.813 17 G HN 0.003 nan 8.290 nan 0.000 0.487 18 L N -0.279 120.682 121.223 -0.435 0.000 2.017 18 L HA -0.014 4.325 4.340 -0.001 0.000 0.208 18 L C 2.805 179.599 176.870 -0.127 0.000 1.073 18 L CA 1.673 56.387 54.840 -0.210 0.000 0.745 18 L CB -0.385 41.584 42.059 -0.150 0.000 0.894 18 L HN 0.618 nan 8.230 nan 0.000 0.432 19 E N 0.472 120.601 120.200 -0.118 0.000 2.085 19 E HA -0.207 4.142 4.350 -0.001 0.000 0.194 19 E C 2.261 178.805 176.600 -0.092 0.000 0.994 19 E CA 1.421 57.770 56.400 -0.085 0.000 0.801 19 E CB -0.325 29.339 29.700 -0.059 0.000 0.743 19 E HN 0.463 nan 8.360 nan 0.000 0.453 20 A N 0.985 123.750 122.820 -0.091 0.000 1.902 20 A HA -0.111 4.208 4.320 -0.001 0.000 0.217 20 A C 2.380 179.925 177.584 -0.065 0.000 1.181 20 A CA 1.862 53.858 52.037 -0.069 0.000 0.623 20 A CB -0.894 18.073 19.000 -0.055 0.000 0.818 20 A HN 0.299 nan 8.150 nan 0.000 0.443 21 A N -0.100 122.684 122.820 -0.060 0.000 1.902 21 A HA -0.087 4.233 4.320 -0.001 0.000 0.217 21 A C 2.133 179.664 177.584 -0.088 0.000 1.181 21 A CA 1.530 53.542 52.037 -0.041 0.000 0.623 21 A CB -0.606 18.393 19.000 -0.000 0.000 0.818 21 A HN 0.506 nan 8.150 nan 0.000 0.443 22 I N -0.538 119.953 120.570 -0.132 0.000 2.142 22 I HA -0.291 3.879 4.170 -0.001 0.000 0.240 22 I C 2.768 178.742 176.117 -0.238 0.000 1.078 22 I CA 1.316 62.473 61.300 -0.239 0.000 1.343 22 I CB -0.416 37.383 38.000 -0.335 0.000 1.046 22 I HN 0.366 nan 8.210 nan 0.000 0.405 23 Q N 0.634 120.331 119.800 -0.173 0.000 2.096 23 Q HA -0.225 4.115 4.340 -0.001 0.000 0.204 23 Q C 2.462 178.401 176.000 -0.101 0.000 0.982 23 Q CA 1.940 57.666 55.803 -0.129 0.000 0.850 23 Q CB -0.529 28.159 28.738 -0.083 0.000 0.901 23 Q HN 0.595 nan 8.270 nan 0.000 0.422 24 A N 1.182 123.952 122.820 -0.083 0.000 1.908 24 A HA -0.149 4.170 4.320 -0.001 0.000 0.218 24 A C 2.344 179.886 177.584 -0.071 0.000 1.181 24 A CA 2.111 54.110 52.037 -0.063 0.000 0.627 24 A CB -0.678 18.295 19.000 -0.045 0.000 0.818 24 A HN 0.397 nan 8.150 nan 0.000 0.445 25 A N -0.557 122.208 122.820 -0.092 0.000 1.930 25 A HA 0.060 4.379 4.320 -0.001 0.000 0.217 25 A C 2.152 179.675 177.584 -0.101 0.000 1.175 25 A CA 1.333 53.315 52.037 -0.092 0.000 0.627 25 A CB -0.481 18.456 19.000 -0.104 0.000 0.815 25 A HN 0.469 nan 8.150 nan 0.000 0.443 26 L N -0.928 120.219 121.223 -0.127 0.000 2.109 26 L HA -0.141 4.198 4.340 -0.001 0.000 0.207 26 L C 3.114 179.938 176.870 -0.077 0.000 1.086 26 L CA 0.911 55.686 54.840 -0.108 0.000 0.760 26 L CB -0.667 41.315 42.059 -0.128 0.000 0.910 26 L HN 0.446 nan 8.230 nan 0.000 0.437 27 A N 0.619 123.396 122.820 -0.071 0.000 1.851 27 A HA -0.287 4.032 4.320 -0.001 0.000 0.216 27 A C 2.349 179.898 177.584 -0.059 0.000 1.195 27 A CA 2.128 54.132 52.037 -0.056 0.000 0.622 27 A CB -0.566 18.405 19.000 -0.048 0.000 0.831 27 A HN 0.299 nan 8.150 nan 0.000 0.444 28 R N 0.239 120.703 120.500 -0.061 0.000 2.096 28 R HA -0.034 4.306 4.340 -0.001 0.000 0.235 28 R C 2.062 178.316 176.300 -0.076 0.000 1.127 28 R CA 1.958 58.021 56.100 -0.061 0.000 0.968 28 R CB -0.956 29.311 30.300 -0.054 0.000 0.861 28 R HN 0.412 nan 8.270 nan 0.000 0.440 29 A N 0.467 123.235 122.820 -0.086 0.000 1.933 29 A HA -0.142 4.178 4.320 -0.001 0.000 0.218 29 A C 2.243 179.746 177.584 -0.135 0.000 1.175 29 A CA 1.507 53.475 52.037 -0.115 0.000 0.628 29 A CB -0.603 18.332 19.000 -0.108 0.000 0.814 29 A HN 0.401 nan 8.150 nan 0.000 0.444 30 R N -0.060 120.379 120.500 -0.102 0.000 2.193 30 R HA -0.111 4.229 4.340 -0.001 0.000 0.229 30 R C 1.743 177.983 176.300 -0.101 0.000 1.110 30 R CA 1.491 57.533 56.100 -0.097 0.000 0.988 30 R CB -0.156 30.107 30.300 -0.063 0.000 0.871 30 R HN 0.542 nan 8.270 nan 0.000 0.458 31 K N -1.036 119.309 120.400 -0.091 0.000 2.155 31 K HA -0.049 4.271 4.320 -0.001 0.000 0.203 31 K C 1.553 178.095 176.600 -0.096 0.000 1.052 31 K CA 1.698 57.936 56.287 -0.081 0.000 0.948 31 K CB 0.291 32.752 32.500 -0.065 0.000 0.728 31 K HN 0.311 nan 8.250 nan 0.000 0.448 32 T N -2.564 111.916 114.554 -0.123 0.000 3.004 32 T HA 0.289 4.638 4.350 -0.001 0.000 0.266 32 T C 0.357 174.938 174.700 -0.198 0.000 0.986 32 T CA -0.427 61.593 62.100 -0.133 0.000 0.902 32 T CB 0.177 68.980 68.868 -0.109 0.000 1.118 32 T HN -0.128 nan 8.240 nan 0.000 0.522 33 L N 1.603 122.664 121.223 -0.270 0.000 2.346 33 L HA 0.659 4.999 4.340 -0.001 0.000 0.276 33 L C -0.126 176.528 176.870 -0.361 0.000 1.006 33 L CA -1.199 53.376 54.840 -0.442 0.000 0.817 33 L CB 2.240 43.858 42.059 -0.734 0.000 1.272 33 L HN -0.053 nan 8.230 nan 0.000 0.421 34 R N 1.488 121.774 120.500 -0.356 0.000 2.668 34 R HA 0.480 4.819 4.340 -0.001 0.000 0.279 34 R C -0.654 175.502 176.300 -0.239 0.000 0.976 34 R CA -0.970 54.895 56.100 -0.391 0.000 0.978 34 R CB 0.954 30.902 30.300 -0.585 0.000 1.133 34 R HN 0.636 nan 8.270 nan 0.000 0.484 35 H N 0.176 119.286 119.070 0.066 0.000 2.819 35 H HA -0.147 4.409 4.556 -0.001 0.000 0.315 35 H C -0.616 174.845 175.328 0.223 0.000 1.242 35 H CA 0.191 56.328 56.048 0.148 0.000 1.157 35 H CB -1.841 28.029 29.762 0.180 0.000 1.451 35 H HN 0.461 nan 8.280 nan 0.000 0.430 36 L N 1.217 122.567 121.223 0.212 0.000 2.462 36 L HA 0.022 4.362 4.340 -0.001 0.000 0.272 36 L C 1.285 178.312 176.870 0.262 0.000 1.166 36 L CA 0.402 55.371 54.840 0.216 0.000 0.880 36 L CB 0.513 42.628 42.059 0.093 0.000 1.142 36 L HN 0.179 nan 8.230 nan 0.000 0.473 37 D N 2.002 122.595 120.400 0.321 0.000 2.856 37 D HA 0.083 4.723 4.640 -0.001 0.000 0.283 37 D C -0.153 176.393 176.300 0.409 0.000 1.051 37 D CA 0.615 54.844 54.000 0.382 0.000 0.965 37 D CB 0.453 41.574 40.800 0.535 0.000 1.201 37 D HN 0.555 nan 8.370 nan 0.000 0.474 38 W N 0.993 122.350 121.300 0.095 0.000 3.062 38 W HA 0.583 5.242 4.660 -0.000 0.000 0.336 38 W C -1.712 174.882 176.519 0.125 0.000 1.224 38 W CA -1.364 55.996 57.345 0.025 0.000 1.159 38 W CB 0.541 29.936 29.460 -0.107 0.000 1.454 38 W HN -0.158 nan 8.180 nan 0.000 0.569 39 F N 0.118 120.078 119.950 0.017 0.000 2.603 39 F HA 0.841 5.367 4.527 -0.001 0.000 0.317 39 F C -1.126 174.727 175.800 0.088 0.000 1.066 39 F CA -1.731 56.212 58.000 -0.094 0.000 0.941 39 F CB 2.085 41.060 39.000 -0.041 0.000 1.291 39 F HN 0.497 nan 8.300 nan 0.000 0.472 40 E N 1.631 121.988 120.200 0.262 0.000 2.263 40 E HA 0.481 4.830 4.350 -0.001 0.000 0.268 40 E C -1.560 175.186 176.600 0.244 0.000 0.884 40 E CA -1.127 55.397 56.400 0.207 0.000 0.766 40 E CB 2.876 32.683 29.700 0.179 0.000 1.196 40 E HN 0.543 nan 8.360 nan 0.000 0.416 41 V N 4.402 124.460 119.914 0.239 0.000 2.488 41 V HA 0.051 4.170 4.120 -0.001 0.000 0.277 41 V C 0.863 177.022 176.094 0.109 0.000 1.046 41 V CA 0.023 62.428 62.300 0.176 0.000 0.986 41 V CB 0.945 32.869 31.823 0.169 0.000 0.989 41 V HN 0.657 nan 8.190 nan 0.000 0.475 42 K N 2.901 123.351 120.400 0.084 0.000 2.240 42 K HA 0.333 4.653 4.320 -0.001 0.000 0.202 42 K C 0.402 177.033 176.600 0.052 0.000 1.053 42 K CA 0.591 56.915 56.287 0.062 0.000 0.973 42 K CB 0.638 33.170 32.500 0.053 0.000 0.924 42 K HN 0.686 nan 8.250 nan 0.000 0.477 43 E N 0.112 120.341 120.200 0.049 0.000 2.393 43 E HA 0.502 4.851 4.350 -0.001 0.000 0.273 43 E C -0.951 175.677 176.600 0.047 0.000 0.918 43 E CA -0.543 55.882 56.400 0.043 0.000 0.773 43 E CB 2.801 32.522 29.700 0.034 0.000 1.275 43 E HN -0.070 nan 8.360 nan 0.000 0.451 44 I N 2.546 123.145 120.570 0.049 0.000 2.468 44 I HA 0.415 4.585 4.170 -0.001 0.000 0.285 44 I C -0.364 175.787 176.117 0.058 0.000 1.039 44 I CA -0.449 60.888 61.300 0.061 0.000 1.074 44 I CB 1.303 39.344 38.000 0.069 0.000 1.228 44 I HN 0.505 nan 8.210 nan 0.000 0.436 45 R N 4.431 124.965 120.500 0.058 0.000 2.929 45 R HA 0.988 5.328 4.340 -0.001 0.000 0.259 45 R C -0.659 175.654 176.300 0.023 0.000 1.141 45 R CA -1.212 54.909 56.100 0.034 0.000 0.991 45 R CB 1.810 32.121 30.300 0.018 0.000 1.287 45 R HN 0.603 nan 8.270 nan 0.000 0.450 46 G N -0.407 108.379 108.800 -0.024 0.000 2.356 46 G HA2 0.413 4.373 3.960 -0.001 0.000 0.294 46 G HA3 0.413 4.373 3.960 -0.001 0.000 0.294 46 G C -1.372 173.475 174.900 -0.090 0.000 1.423 46 G CA -0.379 44.673 45.100 -0.081 0.000 0.806 46 G HN 0.784 nan 8.290 nan 0.000 0.527 47 T N -1.559 112.926 114.554 -0.115 0.000 2.945 47 T HA 0.776 5.126 4.350 -0.001 0.000 0.286 47 T C -0.104 174.526 174.700 -0.117 0.000 1.025 47 T CA -0.679 61.367 62.100 -0.090 0.000 1.039 47 T CB 1.718 70.545 68.868 -0.068 0.000 1.068 47 T HN 0.532 nan 8.240 nan 0.000 0.497 48 I N 1.264 121.784 120.570 -0.083 0.000 2.404 48 I HA 0.641 4.811 4.170 -0.001 0.000 0.293 48 I C 0.812 176.893 176.117 -0.060 0.000 0.992 48 I CA -0.763 60.489 61.300 -0.079 0.000 1.149 48 I CB 1.775 39.739 38.000 -0.060 0.000 1.315 48 I HN 0.962 nan 8.210 nan 0.000 0.446 49 G N 3.350 112.115 108.800 -0.059 0.000 3.209 49 G HA2 0.309 4.269 3.960 -0.001 0.000 0.236 49 G HA3 0.309 4.269 3.960 -0.001 0.000 0.236 49 G C 0.295 175.176 174.900 -0.032 0.000 1.329 49 G CA -0.238 44.837 45.100 -0.041 0.000 1.015 49 G HN 0.587 nan 8.290 nan 0.000 0.571 50 E N -0.425 119.761 120.200 -0.023 0.000 2.204 50 E HA -0.077 4.272 4.350 -0.001 0.000 0.194 50 E C 2.142 178.733 176.600 -0.015 0.000 0.989 50 E CA 1.032 57.421 56.400 -0.017 0.000 0.824 50 E CB 0.094 29.787 29.700 -0.013 0.000 0.756 50 E HN 0.367 nan 8.360 nan 0.000 0.477 51 A N 0.375 123.185 122.820 -0.017 0.000 2.345 51 A HA 0.429 4.748 4.320 -0.001 0.000 0.225 51 A C 1.083 178.658 177.584 -0.015 0.000 1.243 51 A CA 0.815 52.845 52.037 -0.011 0.000 0.875 51 A CB 0.235 19.232 19.000 -0.005 0.000 0.929 51 A HN 0.294 nan 8.150 nan 0.000 0.502 52 G N -1.139 107.644 108.800 -0.029 0.000 2.659 52 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.214 52 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.214 52 G C -0.172 174.680 174.900 -0.080 0.000 1.191 52 G CA -0.340 44.736 45.100 -0.040 0.000 1.141 52 G HN 0.728 nan 8.290 nan 0.000 0.581 53 V N 2.803 122.644 119.914 -0.122 0.000 2.493 53 V HA 0.266 4.386 4.120 -0.001 0.000 0.292 53 V C 1.729 177.695 176.094 -0.213 0.000 1.016 53 V CA 1.785 63.926 62.300 -0.265 0.000 1.097 53 V CB 0.968 32.457 31.823 -0.556 0.000 0.947 53 V HN 0.924 nan 8.190 nan 0.000 0.479 54 K N 4.661 124.948 120.400 -0.188 0.000 2.017 54 K HA 0.036 4.356 4.320 -0.001 0.000 0.207 54 K C 0.647 177.168 176.600 -0.132 0.000 1.035 54 K CA 0.946 57.163 56.287 -0.116 0.000 0.947 54 K CB 0.267 32.716 32.500 -0.085 0.000 0.749 54 K HN 0.903 nan 8.250 nan 0.000 0.443 55 E N -0.764 119.337 120.200 -0.165 0.000 2.292 55 E HA 0.179 4.529 4.350 -0.001 0.000 0.272 55 E C -1.477 175.020 176.600 -0.173 0.000 0.881 55 E CA -0.973 55.360 56.400 -0.111 0.000 0.754 55 E CB 0.998 30.681 29.700 -0.028 0.000 1.201 55 E HN 0.063 nan 8.360 nan 0.000 0.425 56 Y N 1.449 121.743 120.300 -0.010 0.000 2.319 56 Y HA 0.216 4.766 4.550 -0.001 0.000 0.328 56 Y C 0.207 176.100 175.900 -0.013 0.000 1.133 56 Y CA -0.098 57.997 58.100 -0.009 0.000 1.265 56 Y CB 1.436 39.891 38.460 -0.010 0.000 1.218 56 Y HN 0.419 nan 8.280 nan 0.000 0.508 57 Q N 2.395 122.269 119.800 0.123 0.000 2.310 57 Q HA 0.603 4.943 4.340 -0.001 0.000 0.270 57 Q C -1.543 174.494 176.000 0.061 0.000 1.025 57 Q CA -0.892 54.950 55.803 0.065 0.000 0.772 57 Q CB 2.718 31.473 28.738 0.029 0.000 1.253 57 Q HN 0.398 nan 8.270 nan 0.000 0.450 58 V N 2.991 122.928 119.914 0.038 0.000 2.407 58 V HA 0.291 4.411 4.120 -0.001 0.000 0.291 58 V C -0.217 175.885 176.094 0.013 0.000 1.018 58 V CA -0.792 61.525 62.300 0.027 0.000 0.842 58 V CB 1.742 33.570 31.823 0.008 0.000 0.996 58 V HN 0.559 nan 8.190 nan 0.000 0.426 59 V N 7.182 127.110 119.914 0.024 0.000 2.461 59 V HA 0.543 4.662 4.120 -0.001 0.000 0.275 59 V C -0.146 175.968 176.094 0.034 0.000 1.047 59 V CA -0.229 62.085 62.300 0.022 0.000 0.955 59 V CB 0.886 32.725 31.823 0.026 0.000 0.988 59 V HN 0.758 nan 8.190 nan 0.000 0.471 60 L N 2.669 123.908 121.223 0.027 0.000 2.469 60 L HA 0.781 5.120 4.340 -0.001 0.000 0.256 60 L C -0.739 176.156 176.870 0.041 0.000 1.006 60 L CA -0.890 53.983 54.840 0.055 0.000 0.832 60 L CB 1.953 44.043 42.059 0.052 0.000 1.421 60 L HN 0.491 nan 8.230 nan 0.000 0.410 61 E N 0.685 120.919 120.200 0.057 0.000 2.179 61 E HA 0.706 5.055 4.350 -0.001 0.000 0.275 61 E C -1.323 175.245 176.600 -0.054 0.000 0.945 61 E CA -1.046 55.355 56.400 0.002 0.000 0.792 61 E CB 2.798 32.497 29.700 -0.000 0.000 1.125 61 E HN 0.468 nan 8.360 nan 0.000 0.397 62 V N 2.055 121.915 119.914 -0.089 0.000 2.409 62 V HA 0.507 4.627 4.120 -0.001 0.000 0.291 62 V C 0.278 176.206 176.094 -0.277 0.000 1.020 62 V CA -0.666 61.555 62.300 -0.131 0.000 0.848 62 V CB 1.706 33.534 31.823 0.009 0.000 0.990 62 V HN 0.771 nan 8.190 nan 0.000 0.430 63 G N 4.312 112.620 108.800 -0.820 0.000 2.379 63 G HA2 0.783 4.742 3.960 -0.001 0.000 0.327 63 G HA3 0.783 4.742 3.960 -0.001 0.000 0.327 63 G C -1.148 173.526 174.900 -0.377 0.000 1.145 63 G CA -0.389 43.973 45.100 -1.230 0.000 0.905 63 G HN 0.670 nan 8.290 nan 0.000 0.466 64 F N -0.268 119.631 119.950 -0.086 0.000 2.613 64 F HA 0.709 5.236 4.527 -0.001 0.000 0.310 64 F C -0.320 175.698 175.800 0.363 0.000 1.085 64 F CA -1.801 56.312 58.000 0.189 0.000 0.945 64 F CB 1.636 40.694 39.000 0.095 0.000 1.298 64 F HN 0.559 nan 8.300 nan 0.000 0.455 65 R N 2.585 123.387 120.500 0.505 0.000 2.438 65 R HA 0.567 4.906 4.340 -0.001 0.000 0.287 65 R C -1.208 175.189 176.300 0.161 0.000 1.077 65 R CA -0.424 55.736 56.100 0.100 0.000 1.034 65 R CB 0.619 30.888 30.300 -0.052 0.000 0.993 65 R HN 0.906 nan 8.270 nan 0.000 0.459 66 L N 3.482 124.691 121.223 -0.023 0.000 2.357 66 L HA 0.286 4.626 4.340 -0.001 0.000 0.273 66 L C 0.370 177.251 176.870 0.017 0.000 1.080 66 L CA -0.399 54.484 54.840 0.072 0.000 0.803 66 L CB 1.565 43.627 42.059 0.005 0.000 1.174 66 L HN 0.699 nan 8.230 nan 0.000 0.443 67 E N 1.695 121.946 120.200 0.085 0.000 2.312 67 E HA 0.197 4.547 4.350 -0.001 0.000 0.259 67 E C -0.347 176.262 176.600 0.014 0.000 1.122 67 E CA -0.695 55.730 56.400 0.042 0.000 0.922 67 E CB 0.651 30.413 29.700 0.104 0.000 1.109 67 E HN 0.429 nan 8.360 nan 0.000 0.442 68 E N 0.000 120.200 120.200 -0.000 0.000 2.725 68 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 68 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 68 E CB 0.000 29.705 29.700 0.008 0.000 0.812 68 E HN 0.000 nan 8.360 nan 0.000 0.440