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 1a0a_1_B DATA FIRST_RESID 0 DATA SEQUENCE MKRESHKHAE QARRNRLAVA LHELASLIPA EWKQQNVSAA PSKATTVEAA DATA SEQUENCE CRYIRHLQQN GST 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.285 176.300 -0.024 0.000 1.140 0 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 0 M CB 0.000 32.576 32.600 -0.040 0.000 1.302 1 K N 1.778 122.176 120.400 -0.003 0.000 2.678 1 K HA -0.037 4.283 4.320 0.001 0.000 0.194 1 K C 1.066 177.680 176.600 0.024 0.000 1.031 1 K CA 1.200 57.500 56.287 0.021 0.000 0.961 1 K CB 0.060 32.585 32.500 0.043 0.000 0.793 1 K HN 0.508 nan 8.250 nan 0.000 0.492 2 R N 0.285 120.743 120.500 -0.071 0.000 2.189 2 R HA -0.121 4.220 4.340 0.001 0.000 0.223 2 R C 1.528 177.764 176.300 -0.106 0.000 1.092 2 R CA 1.471 57.428 56.100 -0.238 0.000 0.989 2 R CB -0.582 29.477 30.300 -0.401 0.000 0.876 2 R HN 0.656 nan 8.270 nan 0.000 0.457 3 E N 0.054 120.219 120.200 -0.058 0.000 2.097 3 E HA -0.186 4.164 4.350 0.001 0.000 0.196 3 E C 1.824 178.406 176.600 -0.030 0.000 1.000 3 E CA 1.857 58.230 56.400 -0.045 0.000 0.804 3 E CB -0.350 29.349 29.700 -0.001 0.000 0.740 3 E HN 0.150 nan 8.360 nan 0.000 0.454 4 S N 0.092 115.833 115.700 0.069 0.000 2.387 4 S HA -0.150 4.320 4.470 0.001 0.000 0.221 4 S C 1.996 176.678 174.600 0.138 0.000 1.041 4 S CA 0.569 58.860 58.200 0.153 0.000 0.959 4 S CB -0.484 62.799 63.200 0.138 0.000 0.843 4 S HN 0.584 nan 8.310 nan 0.000 0.488 5 H N 1.960 121.030 119.070 -0.001 0.000 2.478 5 H HA -0.128 4.428 4.556 0.000 0.000 0.294 5 H C 1.470 176.780 175.328 -0.028 0.000 1.125 5 H CA 1.991 58.033 56.048 -0.009 0.000 1.225 5 H CB -0.199 29.554 29.762 -0.014 0.000 1.360 5 H HN 0.464 nan 8.280 nan 0.000 0.519 6 K N -0.519 120.009 120.400 0.214 0.000 1.992 6 K HA -0.063 4.257 4.320 0.001 0.000 0.210 6 K C 2.243 178.839 176.600 -0.006 0.000 1.036 6 K CA 0.702 57.027 56.287 0.064 0.000 0.946 6 K CB -0.346 32.093 32.500 -0.102 0.000 0.742 6 K HN 0.323 nan 8.250 nan 0.000 0.442 7 H N 0.799 119.899 119.070 0.051 0.000 2.444 7 H HA -0.188 4.369 4.556 0.001 0.000 0.294 7 H C 1.931 177.264 175.328 0.008 0.000 1.125 7 H CA 1.743 57.805 56.048 0.023 0.000 1.230 7 H CB -0.394 29.381 29.762 0.021 0.000 1.361 7 H HN 0.368 nan 8.280 nan 0.000 0.508 8 A N 1.066 123.956 122.820 0.118 0.000 1.849 8 A HA -0.070 4.250 4.320 0.001 0.000 0.214 8 A C 2.087 179.655 177.584 -0.026 0.000 1.269 8 A CA 0.576 52.637 52.037 0.040 0.000 0.605 8 A CB -0.265 18.753 19.000 0.030 0.000 0.937 8 A HN 0.180 nan 8.150 nan 0.000 0.461 9 E N 0.069 120.201 120.200 -0.113 0.000 2.526 9 E HA -0.170 4.180 4.350 0.001 0.000 0.205 9 E C 1.697 178.251 176.600 -0.078 0.000 1.104 9 E CA 0.551 56.855 56.400 -0.160 0.000 0.899 9 E CB -0.037 29.447 29.700 -0.360 0.000 0.838 9 E HN 0.692 nan 8.360 nan 0.000 0.564 10 Q N -0.644 119.139 119.800 -0.028 0.000 2.287 10 Q HA 0.038 4.378 4.340 0.001 0.000 0.201 10 Q C 1.952 177.951 176.000 -0.001 0.000 0.946 10 Q CA 0.803 56.604 55.803 -0.005 0.000 0.868 10 Q CB 0.040 28.792 28.738 0.024 0.000 0.967 10 Q HN 0.173 nan 8.270 nan 0.000 0.516 11 A N 1.530 124.355 122.820 0.008 0.000 1.908 11 A HA -0.209 4.112 4.320 0.001 0.000 0.218 11 A C 2.173 179.753 177.584 -0.006 0.000 1.181 11 A CA 1.648 53.688 52.037 0.006 0.000 0.627 11 A CB -0.477 18.530 19.000 0.012 0.000 0.818 11 A HN 0.242 nan 8.150 nan 0.000 0.445 12 R N -0.573 119.916 120.500 -0.018 0.000 2.096 12 R HA -0.081 4.260 4.340 0.001 0.000 0.229 12 R C 2.278 178.566 176.300 -0.021 0.000 1.134 12 R CA 1.981 58.066 56.100 -0.025 0.000 0.917 12 R CB -0.789 29.484 30.300 -0.045 0.000 0.832 12 R HN 0.482 nan 8.270 nan 0.000 0.430 13 R N 1.122 121.605 120.500 -0.027 0.000 2.211 13 R HA -0.134 4.206 4.340 0.001 0.000 0.240 13 R C 1.874 178.169 176.300 -0.009 0.000 1.144 13 R CA 1.775 57.863 56.100 -0.019 0.000 0.992 13 R CB -0.499 29.788 30.300 -0.020 0.000 0.869 13 R HN 0.514 nan 8.270 nan 0.000 0.462 14 N N 0.384 119.080 118.700 -0.007 0.000 2.171 14 N HA -0.247 4.493 4.740 0.001 0.000 0.184 14 N C 1.782 177.294 175.510 0.002 0.000 1.021 14 N CA 1.419 54.467 53.050 -0.003 0.000 0.854 14 N CB -0.317 38.169 38.487 -0.003 0.000 0.994 14 N HN 0.248 nan 8.380 nan 0.000 0.426 15 R N 0.782 121.283 120.500 0.002 0.000 2.112 15 R HA -0.082 4.258 4.340 0.001 0.000 0.242 15 R C 2.417 178.723 176.300 0.011 0.000 1.137 15 R CA 1.229 57.333 56.100 0.007 0.000 0.944 15 R CB -0.591 29.710 30.300 0.002 0.000 0.857 15 R HN 0.306 nan 8.270 nan 0.000 0.435 16 L N 0.119 121.345 121.223 0.005 0.000 2.357 16 L HA -0.221 4.119 4.340 0.001 0.000 0.220 16 L C 1.871 178.751 176.870 0.016 0.000 1.123 16 L CA 1.875 56.718 54.840 0.006 0.000 0.782 16 L CB -0.547 41.512 42.059 -0.000 0.000 0.910 16 L HN 0.472 nan 8.230 nan 0.000 0.442 17 A N -0.805 122.028 122.820 0.022 0.000 1.884 17 A HA -0.021 4.299 4.320 0.001 0.000 0.212 17 A C 2.128 179.762 177.584 0.084 0.000 1.265 17 A CA 1.070 53.131 52.037 0.040 0.000 0.626 17 A CB -0.807 18.204 19.000 0.018 0.000 0.943 17 A HN 0.230 nan 8.150 nan 0.000 0.466 18 V N -0.285 119.670 119.914 0.068 0.000 2.236 18 V HA -0.347 3.774 4.120 0.001 0.000 0.255 18 V C 2.676 178.889 176.094 0.199 0.000 1.068 18 V CA 2.530 64.904 62.300 0.123 0.000 1.044 18 V CB -2.048 29.812 31.823 0.062 0.000 0.653 18 V HN 0.589 nan 8.190 nan 0.000 0.448 19 A N 0.972 123.843 122.820 0.085 0.000 1.824 19 A HA -0.137 4.183 4.320 0.001 0.000 0.215 19 A C 2.241 179.825 177.584 -0.000 0.000 1.209 19 A CA 2.077 54.133 52.037 0.032 0.000 0.614 19 A CB -0.958 18.049 19.000 0.012 0.000 0.852 19 A HN 0.638 nan 8.150 nan 0.000 0.447 20 L N 0.065 121.294 121.223 0.010 0.000 2.123 20 L HA -0.314 4.026 4.340 0.001 0.000 0.217 20 L C 2.529 179.389 176.870 -0.017 0.000 1.081 20 L CA 3.028 57.864 54.840 -0.008 0.000 0.772 20 L CB -0.724 41.340 42.059 0.010 0.000 0.890 20 L HN 0.746 nan 8.230 nan 0.000 0.437 21 H N -0.724 118.329 119.070 -0.028 0.000 2.270 21 H HA -0.166 4.391 4.556 0.001 0.000 0.299 21 H C 1.501 176.807 175.328 -0.037 0.000 1.077 21 H CA 1.572 57.601 56.048 -0.031 0.000 1.294 21 H CB -0.299 29.448 29.762 -0.025 0.000 1.371 21 H HN 0.444 nan 8.280 nan 0.000 0.491 22 E N 0.522 120.270 120.200 -0.754 0.000 2.428 22 E HA -0.052 4.298 4.350 0.001 0.000 0.199 22 E C 1.294 177.704 176.600 -0.317 0.000 1.172 22 E CA -0.085 55.908 56.400 -0.679 0.000 0.941 22 E CB -0.002 29.527 29.700 -0.285 0.000 1.001 22 E HN 0.409 nan 8.360 nan 0.000 0.501 23 L N -0.458 120.613 121.223 -0.253 0.000 2.416 23 L HA 0.202 4.542 4.340 0.001 0.000 0.188 23 L C 2.140 178.891 176.870 -0.197 0.000 1.145 23 L CA 1.414 56.153 54.840 -0.170 0.000 0.826 23 L CB -0.827 41.164 42.059 -0.113 0.000 1.064 23 L HN 0.029 nan 8.230 nan 0.000 0.490 24 A N -0.446 122.263 122.820 -0.186 0.000 2.024 24 A HA -0.227 4.094 4.320 0.001 0.000 0.220 24 A C 2.320 179.786 177.584 -0.196 0.000 1.164 24 A CA 1.953 53.880 52.037 -0.184 0.000 0.643 24 A CB -1.202 17.716 19.000 -0.137 0.000 0.806 24 A HN 0.673 nan 8.150 nan 0.000 0.451 25 S N -1.328 114.224 115.700 -0.248 0.000 2.434 25 S HA -0.139 4.331 4.470 0.001 0.000 0.243 25 S C 0.835 175.328 174.600 -0.178 0.000 1.045 25 S CA 1.679 59.726 58.200 -0.255 0.000 1.019 25 S CB -0.189 62.732 63.200 -0.466 0.000 0.811 25 S HN 0.341 nan 8.310 nan 0.000 0.485 26 L N 0.141 121.245 121.223 -0.198 0.000 3.449 26 L HA 0.498 4.839 4.340 0.001 0.000 0.347 26 L C -0.260 176.452 176.870 -0.263 0.000 1.333 26 L CA -0.216 54.512 54.840 -0.186 0.000 0.905 26 L CB 0.239 42.212 42.059 -0.144 0.000 1.348 26 L HN 0.477 nan 8.230 nan 0.000 0.611 27 I N 2.634 123.025 120.570 -0.298 0.000 2.471 27 I HA 0.115 4.285 4.170 0.001 0.000 0.294 27 I C -0.954 174.836 176.117 -0.545 0.000 1.123 27 I CA -1.072 59.962 61.300 -0.443 0.000 1.336 27 I CB 1.148 38.917 38.000 -0.386 0.000 1.430 27 I HN -0.004 nan 8.210 nan 0.000 0.533 28 P HA -0.159 nan 4.420 nan 0.000 0.216 28 P C 0.329 177.391 177.300 -0.396 0.000 1.150 28 P CA 0.909 63.683 63.100 -0.544 0.000 0.843 28 P CB 0.039 31.394 31.700 -0.574 0.000 0.787 29 A N 0.631 123.095 122.820 -0.592 0.000 2.752 29 A HA -0.063 4.257 4.320 0.001 0.000 0.292 29 A C 0.748 178.081 177.584 -0.419 0.000 1.597 29 A CA 0.313 52.215 52.037 -0.224 0.000 1.241 29 A CB -1.138 17.538 19.000 -0.540 0.000 1.061 29 A HN 0.199 nan 8.150 nan 0.000 0.576 30 E N 1.997 122.195 120.200 -0.003 0.000 2.461 30 E HA -0.085 4.266 4.350 0.001 0.000 0.196 30 E C 0.653 177.331 176.600 0.129 0.000 1.129 30 E CA 0.461 56.867 56.400 0.009 0.000 0.902 30 E CB 0.007 29.732 29.700 0.041 0.000 0.963 30 E HN 1.000 nan 8.360 nan 0.000 0.503 31 W N 0.542 121.834 121.300 -0.013 0.000 2.678 31 W HA 0.012 4.673 4.660 0.001 0.000 0.256 31 W C 1.171 177.690 176.519 -0.001 0.000 1.280 31 W CA 0.418 57.763 57.345 -0.000 0.000 1.345 31 W CB -0.703 28.766 29.460 0.014 0.000 1.118 31 W HN 0.056 nan 8.180 nan 0.000 0.629 32 K N 1.578 121.895 120.400 -0.138 0.000 2.574 32 K HA -0.176 4.145 4.320 0.001 0.000 0.193 32 K C 1.673 178.243 176.600 -0.051 0.000 1.035 32 K CA 1.704 57.904 56.287 -0.144 0.000 0.982 32 K CB -0.468 31.883 32.500 -0.248 0.000 0.795 32 K HN 0.171 nan 8.250 nan 0.000 0.491 33 Q N 0.306 120.106 119.800 -0.001 0.000 2.390 33 Q HA 0.071 4.412 4.340 0.001 0.000 0.216 33 Q C 0.217 176.243 176.000 0.043 0.000 0.916 33 Q CA 0.838 56.649 55.803 0.014 0.000 0.911 33 Q CB 0.409 29.160 28.738 0.020 0.000 1.035 33 Q HN 0.280 nan 8.270 nan 0.000 0.541 34 Q N 1.419 121.270 119.800 0.084 0.000 2.644 34 Q HA 0.529 4.869 4.340 0.001 0.000 0.245 34 Q C -1.616 174.442 176.000 0.097 0.000 1.064 34 Q CA -0.234 55.620 55.803 0.084 0.000 0.860 34 Q CB 0.183 28.969 28.738 0.080 0.000 1.145 34 Q HN 0.332 nan 8.270 nan 0.000 0.515 35 N N -0.788 117.955 118.700 0.071 0.000 3.413 35 N HA 0.110 4.850 4.740 0.001 0.000 0.273 35 N C 0.254 175.791 175.510 0.046 0.000 1.458 35 N CA 0.087 53.178 53.050 0.068 0.000 0.860 35 N CB 0.538 39.084 38.487 0.098 0.000 1.556 35 N HN -0.012 nan 8.380 nan 0.000 0.475 36 V N -0.380 119.560 119.914 0.043 0.000 2.680 36 V HA -0.255 3.865 4.120 0.001 0.000 0.267 36 V C 0.681 176.790 176.094 0.024 0.000 1.137 36 V CA 1.515 63.834 62.300 0.031 0.000 1.143 36 V CB -2.089 29.753 31.823 0.031 0.000 0.711 36 V HN 0.748 nan 8.190 nan 0.000 0.490 37 S N 0.848 116.563 115.700 0.025 0.000 4.080 37 S HA 0.003 4.474 4.470 0.001 0.000 0.487 37 S C 0.891 175.497 174.600 0.011 0.000 0.925 37 S CA 0.362 58.570 58.200 0.014 0.000 1.594 37 S CB -0.278 62.928 63.200 0.011 0.000 0.960 37 S HN 1.183 nan 8.310 nan 0.000 0.565 38 A N 2.510 125.335 122.820 0.009 0.000 2.370 38 A HA 0.662 4.983 4.320 0.001 0.000 0.238 38 A C 0.825 178.411 177.584 0.004 0.000 1.289 38 A CA 0.079 52.120 52.037 0.007 0.000 0.885 38 A CB -0.392 18.613 19.000 0.008 0.000 0.961 38 A HN 2.189 nan 8.150 nan 0.000 0.499 39 A N 0.424 123.245 122.820 0.002 0.000 2.472 39 A HA 0.517 4.838 4.320 0.001 0.000 0.312 39 A C -3.436 174.146 177.584 -0.004 0.000 1.023 39 A CA -0.705 51.332 52.037 -0.000 0.000 0.938 39 A CB 0.519 19.519 19.000 0.000 0.000 1.176 39 A HN 0.047 nan 8.150 nan 0.000 0.366 40 P HA 0.394 nan 4.420 nan 0.000 0.273 40 P C 0.274 177.573 177.300 -0.000 0.000 1.531 40 P CA 0.247 63.343 63.100 -0.006 0.000 1.027 40 P CB 0.780 32.478 31.700 -0.005 0.000 1.387 41 S N 2.565 118.264 115.700 -0.002 0.000 5.323 41 S HA 0.143 4.614 4.470 0.001 0.000 0.152 41 S C 0.593 175.195 174.600 0.003 0.000 1.116 41 S CA -0.217 57.986 58.200 0.005 0.000 1.363 41 S CB 0.325 63.527 63.200 0.004 0.000 1.891 41 S HN 0.224 nan 8.310 nan 0.000 0.543 42 K N 0.977 121.376 120.400 -0.003 0.000 3.224 42 K HA 0.851 5.172 4.320 0.001 0.000 0.302 42 K C 1.731 178.325 176.600 -0.011 0.000 0.977 42 K CA 0.138 56.421 56.287 -0.005 0.000 1.343 42 K CB -0.607 31.892 32.500 -0.002 0.000 3.431 42 K HN 0.306 nan 8.250 nan 0.000 1.096 43 A N 0.685 123.499 122.820 -0.008 0.000 1.698 43 A HA -0.411 3.910 4.320 0.001 0.000 0.315 43 A C 2.072 179.649 177.584 -0.013 0.000 3.574 43 A CA 4.183 56.215 52.037 -0.008 0.000 0.952 43 A CB -2.643 16.355 19.000 -0.003 0.000 0.759 43 A HN 0.769 nan 8.150 nan 0.000 0.516 44 T N -3.320 111.227 114.554 -0.011 0.000 2.580 44 T HA -0.223 4.128 4.350 0.001 0.000 0.265 44 T C 1.810 176.491 174.700 -0.033 0.000 1.063 44 T CA 2.514 64.606 62.100 -0.014 0.000 1.170 44 T CB -1.482 67.381 68.868 -0.009 0.000 0.863 44 T HN 0.541 nan 8.240 nan 0.000 0.418 45 T N 1.635 116.164 114.554 -0.041 0.000 2.685 45 T HA -0.133 4.217 4.350 0.001 0.000 0.268 45 T C 2.068 176.721 174.700 -0.078 0.000 1.034 45 T CA 1.691 63.750 62.100 -0.068 0.000 1.149 45 T CB -0.713 68.121 68.868 -0.057 0.000 0.860 45 T HN 0.344 nan 8.240 nan 0.000 0.449 46 V N 0.651 120.534 119.914 -0.052 0.000 2.548 46 V HA -0.090 4.031 4.120 0.001 0.000 0.249 46 V C 2.287 178.355 176.094 -0.042 0.000 1.055 46 V CA 1.463 63.735 62.300 -0.047 0.000 1.065 46 V CB -0.644 31.162 31.823 -0.029 0.000 0.681 46 V HN 0.479 nan 8.190 nan 0.000 0.462 47 E N 1.137 121.317 120.200 -0.033 0.000 2.031 47 E HA -0.175 4.176 4.350 0.001 0.000 0.193 47 E C 2.307 178.884 176.600 -0.037 0.000 0.994 47 E CA 1.651 58.041 56.400 -0.017 0.000 0.800 47 E CB -0.452 29.248 29.700 0.000 0.000 0.752 47 E HN 0.576 nan 8.360 nan 0.000 0.447 48 A N 0.721 123.490 122.820 -0.085 0.000 2.066 48 A HA 0.054 4.375 4.320 0.001 0.000 0.218 48 A C 2.245 179.673 177.584 -0.260 0.000 1.157 48 A CA 1.248 53.162 52.037 -0.205 0.000 0.670 48 A CB -0.446 18.392 19.000 -0.269 0.000 0.804 48 A HN 0.280 nan 8.150 nan 0.000 0.453 49 A N -1.191 121.533 122.820 -0.160 0.000 1.969 49 A HA -0.150 4.170 4.320 0.001 0.000 0.218 49 A C 2.167 179.715 177.584 -0.060 0.000 1.169 49 A CA 1.628 53.589 52.037 -0.126 0.000 0.635 49 A CB -1.032 17.914 19.000 -0.091 0.000 0.810 49 A HN 0.559 nan 8.150 nan 0.000 0.445 50 C N -0.991 118.286 119.300 -0.038 0.000 2.464 50 C HA 0.052 4.512 4.460 0.001 0.000 0.278 50 C C 2.814 177.825 174.990 0.034 0.000 1.375 50 C CA 0.290 59.312 59.018 0.006 0.000 1.761 50 C CB -1.126 26.621 27.740 0.012 0.000 1.944 50 C HN 0.567 nan 8.230 nan 0.000 0.509 51 R N 0.093 120.593 120.500 0.000 0.000 2.096 51 R HA -0.182 4.159 4.340 0.001 0.000 0.229 51 R C 2.198 178.614 176.300 0.192 0.000 1.134 51 R CA 1.876 58.026 56.100 0.084 0.000 0.917 51 R CB -1.225 29.058 30.300 -0.028 0.000 0.832 51 R HN 0.607 nan 8.270 nan 0.000 0.430 52 Y N 2.191 122.380 120.300 -0.186 0.000 2.219 52 Y HA -0.268 4.283 4.550 0.001 0.000 0.283 52 Y C 1.968 177.969 175.900 0.169 0.000 1.191 52 Y CA 1.606 59.737 58.100 0.052 0.000 1.199 52 Y CB -0.309 38.075 38.460 -0.127 0.000 0.972 52 Y HN 0.041 nan 8.280 nan 0.000 0.527 53 I N -0.749 119.911 120.570 0.150 0.000 2.235 53 I HA -0.180 3.991 4.170 0.001 0.000 0.241 53 I C 2.504 178.656 176.117 0.058 0.000 1.085 53 I CA 1.305 62.635 61.300 0.051 0.000 1.378 53 I CB -0.579 37.456 38.000 0.058 0.000 1.076 53 I HN -0.076 nan 8.210 nan 0.000 0.415 54 R N 0.717 121.281 120.500 0.107 0.000 2.133 54 R HA -0.295 4.046 4.340 0.001 0.000 0.247 54 R C 2.378 178.736 176.300 0.096 0.000 1.151 54 R CA 2.245 58.406 56.100 0.102 0.000 0.971 54 R CB -0.676 29.708 30.300 0.140 0.000 0.866 54 R HN 0.615 nan 8.270 nan 0.000 0.447 55 H N -0.517 118.626 119.070 0.120 0.000 2.276 55 H HA -0.037 4.519 4.556 0.001 0.000 0.301 55 H C 1.859 177.174 175.328 -0.021 0.000 1.073 55 H CA 2.068 58.158 56.048 0.070 0.000 1.311 55 H CB -0.433 29.400 29.762 0.118 0.000 1.379 55 H HN 0.212 nan 8.280 nan 0.000 0.494 56 L N 0.023 121.224 121.223 -0.037 0.000 2.137 56 L HA -0.227 4.113 4.340 0.001 0.000 0.213 56 L C 2.124 178.898 176.870 -0.161 0.000 1.085 56 L CA 1.515 56.296 54.840 -0.098 0.000 0.760 56 L CB -0.347 41.645 42.059 -0.113 0.000 0.893 56 L HN 0.408 nan 8.230 nan 0.000 0.434 57 Q N -0.107 119.623 119.800 -0.116 0.000 2.466 57 Q HA -0.032 4.308 4.340 0.001 0.000 0.210 57 Q C 0.111 176.044 176.000 -0.111 0.000 0.961 57 Q CA 0.264 56.014 55.803 -0.087 0.000 0.953 57 Q CB -0.084 28.629 28.738 -0.043 0.000 1.011 57 Q HN 0.417 nan 8.270 nan 0.000 0.516 58 Q N 0.486 120.171 119.800 -0.192 0.000 2.283 58 Q HA 0.025 4.365 4.340 0.001 0.000 0.269 58 Q C -0.479 175.447 176.000 -0.123 0.000 1.187 58 Q CA 0.315 56.008 55.803 -0.182 0.000 0.922 58 Q CB 0.066 28.627 28.738 -0.295 0.000 1.323 58 Q HN 0.204 nan 8.270 nan 0.000 0.432 59 N N 2.223 120.876 118.700 -0.080 0.000 2.886 59 N HA 0.271 5.012 4.740 0.001 0.000 0.285 59 N C -0.895 174.589 175.510 -0.042 0.000 1.706 59 N CA -0.208 52.808 53.050 -0.056 0.000 0.904 59 N CB 0.994 39.455 38.487 -0.045 0.000 1.224 59 N HN 0.673 nan 8.380 nan 0.000 0.488 60 G N 0.261 109.036 108.800 -0.043 0.000 4.144 60 G HA2 -0.050 3.910 3.960 0.001 0.000 0.261 60 G HA3 -0.050 3.910 3.960 0.001 0.000 0.261 60 G C -0.835 174.046 174.900 -0.031 0.000 3.644 60 G CA -0.406 44.675 45.100 -0.031 0.000 0.583 60 G HN 0.154 nan 8.290 nan 0.000 0.247 61 S N 1.336 117.020 115.700 -0.027 0.000 2.499 61 S HA 0.591 5.062 4.470 0.001 0.000 0.275 61 S C 1.428 176.018 174.600 -0.016 0.000 1.257 61 S CA 0.408 58.595 58.200 -0.023 0.000 1.050 61 S CB 0.339 63.529 63.200 -0.018 0.000 0.937 61 S HN 1.014 nan 8.310 nan 0.000 0.490 62 T N 0.000 114.545 114.554 -0.015 0.000 3.816 62 T HA 0.000 4.350 4.350 0.001 0.000 0.228 62 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 62 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 62 T HN 0.000 nan 8.240 nan 0.000 0.658