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 2x9c_1_B DATA FIRST_RESID 18 DATA SEQUENCE TGVDNLQTQV TEALDKLAAK PSDPALLAAY QSKLSEYNLY RNAQSNTAKA DATA SEQUENCE FKDIDAAIIQ NFR 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 18 T HA 0.000 nan 4.350 nan 0.000 0.228 18 T C 0.000 174.741 174.700 0.068 0.000 1.109 18 T CA 0.000 62.133 62.100 0.056 0.000 1.349 18 T CB 0.000 68.888 68.868 0.034 0.000 0.612 19 G N 1.140 110.008 108.800 0.113 0.000 2.448 19 G HA2 0.047 4.007 3.960 0.001 0.000 0.218 19 G HA3 0.047 4.007 3.960 0.001 0.000 0.218 19 G C 1.430 176.335 174.900 0.007 0.000 1.135 19 G CA 1.272 46.408 45.100 0.060 0.000 0.784 19 G HN 0.523 nan 8.290 nan 0.000 0.543 20 V N 1.152 121.163 119.914 0.162 0.000 2.913 20 V HA -0.099 4.021 4.120 0.001 0.000 0.260 20 V C 2.211 178.407 176.094 0.171 0.000 1.098 20 V CA 1.784 64.191 62.300 0.177 0.000 1.121 20 V CB -0.228 31.705 31.823 0.184 0.000 0.714 20 V HN 0.210 nan 8.190 nan 0.000 0.487 21 D N -0.258 120.203 120.400 0.101 0.000 2.162 21 D HA -0.089 4.552 4.640 0.001 0.000 0.205 21 D C 2.105 178.430 176.300 0.041 0.000 0.964 21 D CA 1.049 55.093 54.000 0.074 0.000 0.847 21 D CB -0.279 40.550 40.800 0.049 0.000 0.988 21 D HN 0.497 nan 8.370 nan 0.000 0.480 22 N N 0.368 119.077 118.700 0.015 0.000 2.084 22 N HA -0.101 4.640 4.740 0.001 0.000 0.190 22 N C 1.993 177.493 175.510 -0.018 0.000 1.030 22 N CA 0.523 53.566 53.050 -0.012 0.000 0.849 22 N CB -0.001 38.465 38.487 -0.034 0.000 1.012 22 N HN 0.056 nan 8.380 nan 0.000 0.423 23 L N 0.794 122.005 121.223 -0.019 0.000 2.083 23 L HA -0.197 4.143 4.340 0.001 0.000 0.209 23 L C 2.761 179.642 176.870 0.019 0.000 1.083 23 L CA 1.065 55.910 54.840 0.008 0.000 0.752 23 L CB -0.510 41.571 42.059 0.037 0.000 0.899 23 L HN 0.340 nan 8.230 nan 0.000 0.433 24 Q N -0.010 119.818 119.800 0.048 0.000 2.077 24 Q HA -0.211 4.129 4.340 0.001 0.000 0.206 24 Q C 2.019 177.950 176.000 -0.115 0.000 0.989 24 Q CA 2.722 58.454 55.803 -0.118 0.000 0.853 24 Q CB -0.472 28.274 28.738 0.013 0.000 0.907 24 Q HN 0.342 nan 8.270 nan 0.000 0.418 25 T N 0.573 115.099 114.554 -0.047 0.000 2.684 25 T HA -0.198 4.152 4.350 0.001 0.000 0.267 25 T C 1.699 176.376 174.700 -0.038 0.000 1.036 25 T CA 1.706 63.784 62.100 -0.037 0.000 1.148 25 T CB -0.250 68.606 68.868 -0.020 0.000 0.863 25 T HN 0.456 nan 8.240 nan 0.000 0.436 26 Q N 0.166 119.944 119.800 -0.037 0.000 2.170 26 Q HA -0.043 4.297 4.340 0.001 0.000 0.203 26 Q C 2.470 178.459 176.000 -0.018 0.000 0.976 26 Q CA 0.921 56.709 55.803 -0.025 0.000 0.858 26 Q CB -0.284 28.439 28.738 -0.026 0.000 0.907 26 Q HN 0.333 nan 8.270 nan 0.000 0.433 27 V N 0.147 120.024 119.914 -0.062 0.000 2.427 27 V HA -0.227 3.893 4.120 0.001 0.000 0.248 27 V C 2.046 178.170 176.094 0.050 0.000 1.051 27 V CA 2.066 64.340 62.300 -0.043 0.000 1.048 27 V CB -0.557 31.118 31.823 -0.246 0.000 0.666 27 V HN 0.413 nan 8.190 nan 0.000 0.456 28 T N -0.576 113.964 114.554 -0.023 0.000 2.857 28 T HA -0.146 4.205 4.350 0.001 0.000 0.266 28 T C 1.803 176.497 174.700 -0.010 0.000 1.048 28 T CA 1.387 63.476 62.100 -0.019 0.000 1.139 28 T CB -0.127 68.716 68.868 -0.040 0.000 0.874 28 T HN 0.574 nan 8.240 nan 0.000 0.455 29 E N 1.086 121.284 120.200 -0.003 0.000 2.047 29 E HA -0.044 4.307 4.350 0.001 0.000 0.191 29 E C 2.592 179.200 176.600 0.014 0.000 0.987 29 E CA 0.957 57.357 56.400 -0.002 0.000 0.799 29 E CB -0.208 29.491 29.700 -0.002 0.000 0.752 29 E HN 0.444 nan 8.360 nan 0.000 0.449 30 A N 1.232 124.087 122.820 0.057 0.000 1.908 30 A HA -0.193 4.127 4.320 0.001 0.000 0.218 30 A C 2.163 179.783 177.584 0.060 0.000 1.181 30 A CA 1.142 53.244 52.037 0.108 0.000 0.627 30 A CB -0.544 18.583 19.000 0.210 0.000 0.818 30 A HN 0.218 nan 8.150 nan 0.000 0.445 31 L N 0.075 121.294 121.223 -0.007 0.000 2.017 31 L HA -0.150 4.191 4.340 0.001 0.000 0.208 31 L C 1.658 178.417 176.870 -0.184 0.000 1.073 31 L CA 2.508 57.167 54.840 -0.300 0.000 0.745 31 L CB -0.682 41.202 42.059 -0.292 0.000 0.894 31 L HN 0.331 nan 8.230 nan 0.000 0.432 32 D N -0.270 120.072 120.400 -0.096 0.000 2.117 32 D HA -0.188 4.452 4.640 0.001 0.000 0.197 32 D C 2.165 178.430 176.300 -0.058 0.000 0.987 32 D CA 1.305 55.263 54.000 -0.071 0.000 0.829 32 D CB -0.069 40.704 40.800 -0.045 0.000 0.961 32 D HN 0.390 nan 8.370 nan 0.000 0.460 33 K N -0.124 120.251 120.400 -0.042 0.000 2.148 33 K HA -0.091 4.230 4.320 0.001 0.000 0.204 33 K C 1.991 178.567 176.600 -0.039 0.000 1.050 33 K CA 0.316 56.586 56.287 -0.029 0.000 0.942 33 K CB -0.071 32.423 32.500 -0.009 0.000 0.724 33 K HN 0.051 nan 8.250 nan 0.000 0.446 34 L N 1.076 122.261 121.223 -0.063 0.000 2.023 34 L HA -0.035 4.305 4.340 0.001 0.000 0.205 34 L C 2.171 178.991 176.870 -0.085 0.000 1.073 34 L CA 1.698 56.492 54.840 -0.077 0.000 0.745 34 L CB -0.731 41.248 42.059 -0.133 0.000 0.900 34 L HN 0.093 nan 8.230 nan 0.000 0.435 35 A N -0.733 122.021 122.820 -0.110 0.000 2.076 35 A HA -0.083 4.237 4.320 0.001 0.000 0.220 35 A C 2.292 179.840 177.584 -0.060 0.000 1.160 35 A CA 1.741 53.723 52.037 -0.092 0.000 0.653 35 A CB -0.921 18.019 19.000 -0.100 0.000 0.801 35 A HN 0.593 nan 8.150 nan 0.000 0.455 36 A N -1.497 121.293 122.820 -0.050 0.000 1.997 36 A HA 0.223 4.543 4.320 0.001 0.000 0.212 36 A C 1.429 178.996 177.584 -0.028 0.000 1.178 36 A CA 1.062 53.078 52.037 -0.035 0.000 0.698 36 A CB 0.072 19.054 19.000 -0.030 0.000 0.842 36 A HN 0.299 nan 8.150 nan 0.000 0.458 37 K N 0.089 120.472 120.400 -0.028 0.000 2.954 37 K HA 0.298 4.619 4.320 0.001 0.000 0.171 37 K C -2.438 174.149 176.600 -0.022 0.000 1.079 37 K CA -1.578 54.697 56.287 -0.020 0.000 0.908 37 K CB 1.007 33.498 32.500 -0.015 0.000 1.142 37 K HN 0.020 nan 8.250 nan 0.000 0.613 38 P HA -0.169 nan 4.420 nan 0.000 0.220 38 P C 0.740 178.031 177.300 -0.014 0.000 1.144 38 P CA 1.140 64.224 63.100 -0.026 0.000 0.800 38 P CB 0.247 31.930 31.700 -0.029 0.000 0.772 39 S N -2.475 113.219 115.700 -0.011 0.000 2.527 39 S HA -0.007 4.463 4.470 0.001 0.000 0.222 39 S C 0.764 175.363 174.600 -0.001 0.000 0.985 39 S CA -0.026 58.171 58.200 -0.005 0.000 0.921 39 S CB -0.746 62.451 63.200 -0.005 0.000 0.772 39 S HN 0.059 nan 8.310 nan 0.000 0.529 40 D N 2.887 123.287 120.400 -0.001 0.000 2.325 40 D HA 0.334 4.975 4.640 0.001 0.000 0.251 40 D C -1.802 174.503 176.300 0.009 0.000 1.196 40 D CA -2.356 51.645 54.000 0.003 0.000 0.866 40 D CB 1.450 42.251 40.800 0.002 0.000 1.101 40 D HN -0.025 nan 8.370 nan 0.000 0.476 41 P HA -0.052 nan 4.420 nan 0.000 0.219 41 P C 0.956 178.269 177.300 0.022 0.000 1.150 41 P CA 0.941 64.051 63.100 0.017 0.000 0.814 41 P CB 0.186 31.895 31.700 0.013 0.000 0.787 42 A N -0.197 122.634 122.820 0.017 0.000 1.908 42 A HA -0.176 4.145 4.320 0.001 0.000 0.218 42 A C 2.147 179.748 177.584 0.028 0.000 1.181 42 A CA 1.532 53.581 52.037 0.019 0.000 0.627 42 A CB -1.659 17.349 19.000 0.013 0.000 0.818 42 A HN 0.139 nan 8.150 nan 0.000 0.445 43 L N -1.253 119.986 121.223 0.027 0.000 2.217 43 L HA -0.075 4.265 4.340 0.001 0.000 0.211 43 L C 2.437 179.349 176.870 0.069 0.000 1.107 43 L CA 0.643 55.506 54.840 0.038 0.000 0.783 43 L CB -0.422 41.648 42.059 0.018 0.000 0.919 43 L HN 0.430 nan 8.230 nan 0.000 0.442 44 L N 0.111 121.370 121.223 0.061 0.000 2.156 44 L HA -0.002 4.338 4.340 0.001 0.000 0.208 44 L C 2.540 179.473 176.870 0.105 0.000 1.095 44 L CA 1.690 56.585 54.840 0.091 0.000 0.770 44 L CB -0.522 41.573 42.059 0.059 0.000 0.914 44 L HN 0.102 nan 8.230 nan 0.000 0.439 45 A N -0.437 122.422 122.820 0.064 0.000 1.872 45 A HA 0.019 4.339 4.320 0.001 0.000 0.214 45 A C 2.451 180.059 177.584 0.041 0.000 1.187 45 A CA 1.417 53.480 52.037 0.043 0.000 0.614 45 A CB -1.114 17.903 19.000 0.027 0.000 0.826 45 A HN 0.503 nan 8.150 nan 0.000 0.442 46 A N -1.264 121.588 122.820 0.053 0.000 1.908 46 A HA -0.152 4.169 4.320 0.001 0.000 0.218 46 A C 2.164 179.784 177.584 0.061 0.000 1.181 46 A CA 1.847 53.913 52.037 0.047 0.000 0.627 46 A CB -0.861 18.170 19.000 0.052 0.000 0.818 46 A HN 0.741 nan 8.150 nan 0.000 0.445 47 Y N 0.443 120.739 120.300 -0.007 0.000 2.114 47 Y HA -0.226 4.325 4.550 0.001 0.000 0.284 47 Y C 2.538 178.437 175.900 -0.001 0.000 1.143 47 Y CA 2.191 60.285 58.100 -0.010 0.000 1.135 47 Y CB -0.726 37.726 38.460 -0.013 0.000 0.980 47 Y HN 0.444 nan 8.280 nan 0.000 0.499 48 Q N -0.771 118.941 119.800 -0.146 0.000 2.077 48 Q HA -0.256 4.085 4.340 0.001 0.000 0.206 48 Q C 2.578 178.468 176.000 -0.183 0.000 0.989 48 Q CA 2.068 57.754 55.803 -0.194 0.000 0.853 48 Q CB -0.482 28.239 28.738 -0.029 0.000 0.907 48 Q HN 0.457 nan 8.270 nan 0.000 0.418 49 S N 0.006 115.644 115.700 -0.103 0.000 2.368 49 S HA -0.149 4.322 4.470 0.001 0.000 0.225 49 S C 1.852 176.400 174.600 -0.087 0.000 1.030 49 S CA 1.109 59.268 58.200 -0.069 0.000 0.999 49 S CB 0.065 63.246 63.200 -0.032 0.000 0.844 49 S HN 0.136 nan 8.310 nan 0.000 0.459 50 K N 0.730 121.057 120.400 -0.122 0.000 2.103 50 K HA 0.075 4.396 4.320 0.001 0.000 0.204 50 K C 2.100 178.621 176.600 -0.132 0.000 1.052 50 K CA 0.670 56.895 56.287 -0.104 0.000 0.945 50 K CB -0.795 31.658 32.500 -0.079 0.000 0.722 50 K HN 0.420 nan 8.250 nan 0.000 0.443 51 L N 0.912 121.941 121.223 -0.323 0.000 2.046 51 L HA -0.125 4.215 4.340 0.001 0.000 0.208 51 L C 2.367 179.208 176.870 -0.048 0.000 1.077 51 L CA 1.821 56.496 54.840 -0.275 0.000 0.747 51 L CB -0.821 40.897 42.059 -0.568 0.000 0.896 51 L HN 0.060 nan 8.230 nan 0.000 0.432 52 S N -0.738 114.914 115.700 -0.081 0.000 2.348 52 S HA -0.283 4.188 4.470 0.001 0.000 0.221 52 S C 2.083 176.696 174.600 0.021 0.000 1.033 52 S CA 1.543 59.730 58.200 -0.021 0.000 1.010 52 S CB -0.488 62.692 63.200 -0.034 0.000 0.891 52 S HN 0.659 nan 8.310 nan 0.000 0.442 53 E N -0.996 119.215 120.200 0.018 0.000 2.097 53 E HA -0.258 4.092 4.350 0.001 0.000 0.196 53 E C 1.929 178.579 176.600 0.083 0.000 1.000 53 E CA 1.655 58.078 56.400 0.039 0.000 0.804 53 E CB -0.427 29.280 29.700 0.011 0.000 0.740 53 E HN 0.767 nan 8.360 nan 0.000 0.454 54 Y N 1.586 121.868 120.300 -0.031 0.000 2.145 54 Y HA -0.210 4.341 4.550 0.001 0.000 0.286 54 Y C 1.935 177.866 175.900 0.051 0.000 1.145 54 Y CA 2.161 60.259 58.100 -0.002 0.000 1.148 54 Y CB -0.287 38.153 38.460 -0.033 0.000 0.981 54 Y HN 0.092 nan 8.280 nan 0.000 0.507 55 N N 0.322 119.031 118.700 0.015 0.000 2.188 55 N HA -0.143 4.598 4.740 0.001 0.000 0.184 55 N C 1.910 177.379 175.510 -0.068 0.000 1.018 55 N CA 1.580 54.592 53.050 -0.064 0.000 0.858 55 N CB -0.507 37.999 38.487 0.032 0.000 0.989 55 N HN 0.415 nan 8.380 nan 0.000 0.426 56 L N -0.797 120.418 121.223 -0.013 0.000 2.109 56 L HA -0.131 4.210 4.340 0.001 0.000 0.207 56 L C 2.177 179.048 176.870 0.002 0.000 1.086 56 L CA 0.918 55.756 54.840 -0.003 0.000 0.760 56 L CB -0.384 41.687 42.059 0.021 0.000 0.910 56 L HN 0.138 nan 8.230 nan 0.000 0.437 57 Y N 0.502 120.732 120.300 -0.117 0.000 2.314 57 Y HA -0.206 4.344 4.550 0.001 0.000 0.293 57 Y C 2.818 178.619 175.900 -0.165 0.000 1.129 57 Y CA 1.344 59.372 58.100 -0.119 0.000 1.201 57 Y CB -0.042 38.356 38.460 -0.104 0.000 0.999 57 Y HN -0.013 nan 8.280 nan 0.000 0.541 58 R N 0.135 120.567 120.500 -0.114 0.000 2.062 58 R HA -0.184 4.156 4.340 0.001 0.000 0.229 58 R C 2.121 178.322 176.300 -0.167 0.000 1.128 58 R CA 1.694 57.671 56.100 -0.204 0.000 0.960 58 R CB -0.487 29.598 30.300 -0.359 0.000 0.855 58 R HN 0.326 nan 8.270 nan 0.000 0.432 59 N N 0.165 118.786 118.700 -0.131 0.000 2.223 59 N HA -0.136 4.605 4.740 0.001 0.000 0.185 59 N C 1.410 176.854 175.510 -0.110 0.000 1.016 59 N CA 1.654 54.647 53.050 -0.096 0.000 0.863 59 N CB -0.073 38.375 38.487 -0.065 0.000 0.983 59 N HN 0.359 nan 8.380 nan 0.000 0.429 60 A N 0.142 122.872 122.820 -0.149 0.000 1.872 60 A HA -0.099 4.222 4.320 0.001 0.000 0.214 60 A C 2.087 179.547 177.584 -0.208 0.000 1.187 60 A CA 0.960 52.895 52.037 -0.170 0.000 0.614 60 A CB -0.564 18.313 19.000 -0.204 0.000 0.826 60 A HN 0.302 nan 8.150 nan 0.000 0.442 61 Q N 0.016 119.637 119.800 -0.298 0.000 2.014 61 Q HA -0.209 4.132 4.340 0.001 0.000 0.207 61 Q C 2.484 178.391 176.000 -0.156 0.000 0.993 61 Q CA 1.923 57.567 55.803 -0.265 0.000 0.850 61 Q CB -1.051 27.529 28.738 -0.262 0.000 0.916 61 Q HN 0.630 nan 8.270 nan 0.000 0.417 62 S N 0.908 116.533 115.700 -0.125 0.000 2.359 62 S HA -0.173 4.297 4.470 0.001 0.000 0.222 62 S C 1.683 176.248 174.600 -0.058 0.000 1.038 62 S CA 1.552 59.705 58.200 -0.078 0.000 1.051 62 S CB -0.130 63.031 63.200 -0.066 0.000 0.944 62 S HN 0.351 nan 8.310 nan 0.000 0.433 63 N N 0.323 118.987 118.700 -0.059 0.000 2.120 63 N HA -0.081 4.660 4.740 0.001 0.000 0.188 63 N C 1.906 177.401 175.510 -0.025 0.000 1.024 63 N CA 1.627 54.655 53.050 -0.037 0.000 0.852 63 N CB -1.207 37.257 38.487 -0.038 0.000 1.003 63 N HN 0.479 nan 8.380 nan 0.000 0.424 64 T N 0.493 115.018 114.554 -0.048 0.000 2.821 64 T HA 0.023 4.373 4.350 0.001 0.000 0.267 64 T C 1.770 176.474 174.700 0.007 0.000 1.046 64 T CA 1.264 63.346 62.100 -0.029 0.000 1.139 64 T CB -0.146 68.677 68.868 -0.075 0.000 0.871 64 T HN 0.302 nan 8.240 nan 0.000 0.454 65 A N 0.726 123.527 122.820 -0.031 0.000 2.014 65 A HA 0.034 4.354 4.320 0.001 0.000 0.218 65 A C 2.264 179.894 177.584 0.076 0.000 1.163 65 A CA 1.195 53.223 52.037 -0.014 0.000 0.652 65 A CB -0.279 18.679 19.000 -0.069 0.000 0.808 65 A HN 0.500 nan 8.150 nan 0.000 0.449 66 K N -0.518 119.909 120.400 0.046 0.000 2.228 66 K HA 0.108 4.428 4.320 0.001 0.000 0.202 66 K C 2.084 178.725 176.600 0.068 0.000 1.051 66 K CA 0.827 57.146 56.287 0.053 0.000 0.960 66 K CB -0.116 32.397 32.500 0.021 0.000 0.743 66 K HN 0.418 nan 8.250 nan 0.000 0.458 67 A N 0.594 123.457 122.820 0.071 0.000 2.021 67 A HA -0.073 4.247 4.320 0.001 0.000 0.216 67 A C 1.815 179.456 177.584 0.094 0.000 1.163 67 A CA 0.495 52.569 52.037 0.061 0.000 0.676 67 A CB -0.415 18.611 19.000 0.043 0.000 0.818 67 A HN 0.342 nan 8.150 nan 0.000 0.453 68 F N 1.075 121.013 119.950 -0.020 0.000 2.113 68 F HA -0.087 4.440 4.527 0.000 0.000 0.297 68 F C 2.064 177.858 175.800 -0.011 0.000 1.103 68 F CA 1.950 59.940 58.000 -0.016 0.000 1.248 68 F CB -0.051 38.937 39.000 -0.021 0.000 0.999 68 F HN 0.052 nan 8.300 nan 0.000 0.475 69 K N 0.001 120.515 120.400 0.191 0.000 2.148 69 K HA -0.144 4.176 4.320 0.001 0.000 0.204 69 K C 1.586 178.161 176.600 -0.040 0.000 1.050 69 K CA 1.489 57.809 56.287 0.054 0.000 0.942 69 K CB -0.415 32.166 32.500 0.133 0.000 0.724 69 K HN 0.298 nan 8.250 nan 0.000 0.446 70 D N 1.163 121.554 120.400 -0.014 0.000 2.144 70 D HA -0.073 4.568 4.640 0.001 0.000 0.200 70 D C 1.920 178.185 176.300 -0.058 0.000 0.978 70 D CA 0.817 54.802 54.000 -0.025 0.000 0.833 70 D CB -0.143 40.654 40.800 -0.006 0.000 0.961 70 D HN 0.151 nan 8.370 nan 0.000 0.470 71 I N 1.060 121.574 120.570 -0.093 0.000 2.202 71 I HA -0.234 3.937 4.170 0.001 0.000 0.242 71 I C 1.802 177.832 176.117 -0.146 0.000 1.091 71 I CA 1.019 62.252 61.300 -0.112 0.000 1.368 71 I CB -0.091 37.832 38.000 -0.129 0.000 1.058 71 I HN -0.118 nan 8.210 nan 0.000 0.410 72 D N 1.252 121.502 120.400 -0.250 0.000 2.092 72 D HA -0.194 4.447 4.640 0.001 0.000 0.193 72 D C 2.243 178.477 176.300 -0.110 0.000 0.994 72 D CA 1.751 55.614 54.000 -0.228 0.000 0.828 72 D CB -0.399 40.203 40.800 -0.330 0.000 0.963 72 D HN 0.349 nan 8.370 nan 0.000 0.450 73 A N 1.195 123.964 122.820 -0.085 0.000 1.883 73 A HA -0.113 4.207 4.320 0.001 0.000 0.217 73 A C 2.356 179.930 177.584 -0.017 0.000 1.186 73 A CA 2.713 54.728 52.037 -0.037 0.000 0.624 73 A CB -0.964 18.021 19.000 -0.025 0.000 0.822 73 A HN 0.249 nan 8.150 nan 0.000 0.444 74 A N -0.127 122.678 122.820 -0.025 0.000 1.917 74 A HA -0.170 4.151 4.320 0.001 0.000 0.219 74 A C 2.146 179.741 177.584 0.017 0.000 1.182 74 A CA 1.755 53.787 52.037 -0.009 0.000 0.633 74 A CB -0.668 18.321 19.000 -0.018 0.000 0.819 74 A HN 0.538 nan 8.150 nan 0.000 0.448 75 I N -0.655 119.929 120.570 0.022 0.000 2.202 75 I HA -0.241 3.930 4.170 0.001 0.000 0.242 75 I C 2.342 178.570 176.117 0.185 0.000 1.091 75 I CA 1.326 62.681 61.300 0.091 0.000 1.368 75 I CB -0.301 37.724 38.000 0.042 0.000 1.058 75 I HN 0.308 nan 8.210 nan 0.000 0.410 76 I N 0.282 120.911 120.570 0.100 0.000 2.226 76 I HA -0.308 3.863 4.170 0.001 0.000 0.245 76 I C 2.631 178.835 176.117 0.144 0.000 1.100 76 I CA 1.182 62.553 61.300 0.119 0.000 1.374 76 I CB -0.307 37.713 38.000 0.033 0.000 1.057 76 I HN 0.269 nan 8.210 nan 0.000 0.413 77 Q N 1.281 121.126 119.800 0.075 0.000 2.248 77 Q HA -0.224 4.116 4.340 0.001 0.000 0.208 77 Q C 1.760 177.775 176.000 0.026 0.000 0.984 77 Q CA 1.675 57.504 55.803 0.042 0.000 0.875 77 Q CB -0.306 28.440 28.738 0.013 0.000 0.910 77 Q HN 0.410 nan 8.270 nan 0.000 0.433 78 N N -0.785 117.932 118.700 0.029 0.000 2.244 78 N HA -0.095 4.645 4.740 0.001 0.000 0.183 78 N C 0.038 175.382 175.510 -0.276 0.000 1.016 78 N CA 0.828 53.796 53.050 -0.137 0.000 0.866 78 N CB -0.077 38.279 38.487 -0.218 0.000 0.980 78 N HN 0.301 nan 8.380 nan 0.000 0.430 79 F N 1.211 121.150 119.950 -0.018 0.000 2.777 79 F HA 0.219 4.746 4.527 -0.000 0.000 0.291 79 F C 1.038 176.830 175.800 -0.013 0.000 1.187 79 F CA -0.399 57.592 58.000 -0.015 0.000 1.406 79 F CB 0.012 39.002 39.000 -0.016 0.000 0.982 79 F HN -0.029 nan 8.300 nan 0.000 0.509 80 R N 0.000 120.540 120.500 0.066 0.000 2.786 80 R HA 0.000 4.341 4.340 0.001 0.000 0.208 80 R CA 0.000 56.127 56.100 0.045 0.000 0.921 80 R CB 0.000 30.331 30.300 0.052 0.000 0.687 80 R HN 0.000 nan 8.270 nan 0.000 0.535