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 3cwi_1_A DATA FIRST_RESID 2 DATA SEQUENCE NLTVNGKPST VDGAESLNVT ELLSALKVAQ AEYVTVELNG EVLEREAFDA DATA SEQUENCE TTVKDGDAVE FLYFXGGG 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.505 175.510 -0.008 0.000 1.280 2 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 2 N CB 0.000 38.484 38.487 -0.004 0.000 1.341 3 L N -1.701 119.516 121.223 -0.009 0.000 2.600 3 L HA 0.783 5.123 4.340 -0.000 0.000 0.257 3 L C -1.102 175.756 176.870 -0.020 0.000 1.048 3 L CA -0.668 54.162 54.840 -0.018 0.000 0.869 3 L CB 2.155 44.201 42.059 -0.021 0.000 1.482 3 L HN 0.268 nan 8.230 nan 0.000 0.408 4 T N 1.040 115.574 114.554 -0.035 0.000 2.771 4 T HA 0.651 5.001 4.350 -0.000 0.000 0.281 4 T C -0.539 174.125 174.700 -0.061 0.000 0.982 4 T CA -0.410 61.667 62.100 -0.038 0.000 0.978 4 T CB 1.716 70.560 68.868 -0.041 0.000 0.930 4 T HN 0.426 nan 8.240 nan 0.000 0.447 5 V N 4.843 124.732 119.914 -0.043 0.000 2.407 5 V HA 0.357 4.477 4.120 -0.000 0.000 0.291 5 V C 0.061 176.132 176.094 -0.038 0.000 1.018 5 V CA -1.071 61.192 62.300 -0.061 0.000 0.842 5 V CB 1.202 33.047 31.823 0.036 0.000 0.996 5 V HN 0.989 nan 8.190 nan 0.000 0.426 6 N N 4.156 122.800 118.700 -0.093 0.000 2.727 6 N HA -0.219 4.521 4.740 -0.000 0.000 0.249 6 N C 1.224 176.722 175.510 -0.021 0.000 1.048 6 N CA 1.507 54.533 53.050 -0.040 0.000 0.714 6 N CB -1.037 37.473 38.487 0.038 0.000 0.959 6 N HN 1.533 nan 8.380 nan 0.000 0.544 7 G N -1.986 106.791 108.800 -0.037 0.000 2.205 7 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.261 7 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.261 7 G C 0.037 174.930 174.900 -0.013 0.000 0.980 7 G CA 0.998 46.084 45.100 -0.023 0.000 0.632 7 G HN 0.412 nan 8.290 nan 0.000 0.533 8 K N 0.560 120.956 120.400 -0.007 0.000 2.208 8 K HA 0.556 4.876 4.320 -0.000 0.000 0.247 8 K C -2.699 173.901 176.600 0.000 0.000 0.953 8 K CA -2.281 54.007 56.287 0.001 0.000 0.837 8 K CB 1.642 34.149 32.500 0.011 0.000 1.131 8 K HN -0.047 nan 8.250 nan 0.000 0.431 9 P HA 0.032 nan 4.420 nan 0.000 0.266 9 P C -0.555 176.749 177.300 0.008 0.000 1.195 9 P CA 0.307 63.407 63.100 0.001 0.000 0.768 9 P CB 0.654 32.355 31.700 0.002 0.000 0.838 10 S N 1.580 117.284 115.700 0.007 0.000 2.579 10 S HA 0.735 5.205 4.470 -0.000 0.000 0.272 10 S C -1.226 173.380 174.600 0.010 0.000 1.141 10 S CA -0.417 57.792 58.200 0.014 0.000 0.843 10 S CB 1.188 64.402 63.200 0.023 0.000 1.122 10 S HN 0.301 nan 8.310 nan 0.000 0.468 11 T N 1.960 116.521 114.554 0.013 0.000 2.909 11 T HA 0.628 4.978 4.350 -0.000 0.000 0.299 11 T C -1.497 173.210 174.700 0.012 0.000 1.073 11 T CA -0.504 61.602 62.100 0.009 0.000 0.999 11 T CB 1.613 70.486 68.868 0.007 0.000 1.098 11 T HN 0.549 nan 8.240 nan 0.000 0.477 12 V N 3.082 123.002 119.914 0.009 0.000 2.419 12 V HA 0.345 4.465 4.120 -0.000 0.000 0.287 12 V C -0.919 175.179 176.094 0.007 0.000 1.017 12 V CA -0.976 61.329 62.300 0.010 0.000 0.844 12 V CB 1.583 33.412 31.823 0.010 0.000 1.011 12 V HN 0.839 nan 8.190 nan 0.000 0.429 13 D N 3.547 123.950 120.400 0.006 0.000 2.210 13 D HA 0.566 5.206 4.640 -0.000 0.000 0.249 13 D C 1.123 177.426 176.300 0.005 0.000 1.078 13 D CA 1.044 55.047 54.000 0.005 0.000 0.875 13 D CB 1.961 42.764 40.800 0.005 0.000 1.175 13 D HN 0.869 nan 8.370 nan 0.000 0.440 14 G N 0.748 109.550 108.800 0.004 0.000 2.195 14 G HA2 0.004 3.964 3.960 -0.000 0.000 0.224 14 G HA3 0.004 3.964 3.960 -0.000 0.000 0.224 14 G C 0.132 175.034 174.900 0.004 0.000 0.990 14 G CA 0.083 45.185 45.100 0.004 0.000 0.639 14 G HN 0.859 nan 8.290 nan 0.000 0.514 15 A N -0.356 122.466 122.820 0.004 0.000 2.449 15 A HA 0.779 5.099 4.320 -0.000 0.000 0.302 15 A C 0.526 178.112 177.584 0.002 0.000 1.048 15 A CA -0.021 52.019 52.037 0.003 0.000 0.708 15 A CB 1.167 20.170 19.000 0.004 0.000 1.274 15 A HN 0.009 nan 8.150 nan 0.000 0.410 16 E N 0.452 120.653 120.200 0.001 0.000 2.447 16 E HA 0.131 4.481 4.350 -0.000 0.000 0.195 16 E C 0.421 177.021 176.600 -0.001 0.000 1.028 16 E CA 1.225 57.625 56.400 0.000 0.000 0.876 16 E CB 0.401 30.101 29.700 0.000 0.000 0.885 16 E HN 0.883 nan 8.360 nan 0.000 0.500 17 S N -0.852 114.848 115.700 -0.000 0.000 2.627 17 S HA 0.647 5.117 4.470 -0.000 0.000 0.268 17 S C -1.158 173.442 174.600 -0.000 0.000 1.130 17 S CA -0.997 57.202 58.200 -0.002 0.000 0.819 17 S CB 1.198 64.396 63.200 -0.002 0.000 1.100 17 S HN 0.009 nan 8.310 nan 0.000 0.465 18 L N 1.680 122.901 121.223 -0.002 0.000 2.506 18 L HA 0.514 4.854 4.340 -0.000 0.000 0.257 18 L C -1.049 175.817 176.870 -0.006 0.000 0.964 18 L CA -0.925 53.914 54.840 -0.001 0.000 0.836 18 L CB 2.441 44.501 42.059 0.001 0.000 1.384 18 L HN 1.008 nan 8.230 nan 0.000 0.410 19 N N 0.262 118.962 118.700 -0.001 0.000 2.463 19 N HA 0.313 5.053 4.740 -0.000 0.000 0.270 19 N C 0.525 176.018 175.510 -0.027 0.000 1.205 19 N CA -0.891 52.157 53.050 -0.003 0.000 0.974 19 N CB 0.950 39.449 38.487 0.019 0.000 1.197 19 N HN 0.255 nan 8.380 nan 0.000 0.504 20 V N -0.050 119.824 119.914 -0.067 0.000 2.332 20 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 20 V C 2.030 178.037 176.094 -0.145 0.000 1.055 20 V CA 2.291 64.478 62.300 -0.190 0.000 1.038 20 V CB -1.217 30.319 31.823 -0.478 0.000 0.651 20 V HN 0.855 nan 8.190 nan 0.000 0.450 21 T N -0.171 114.373 114.554 -0.016 0.000 2.684 21 T HA -0.240 4.110 4.350 -0.000 0.000 0.267 21 T C 1.790 176.502 174.700 0.021 0.000 1.036 21 T CA 1.904 64.039 62.100 0.058 0.000 1.148 21 T CB -0.282 68.652 68.868 0.110 0.000 0.863 21 T HN 0.632 nan 8.240 nan 0.000 0.436 22 E N 0.623 120.830 120.200 0.012 0.000 2.106 22 E HA -0.002 4.348 4.350 -0.000 0.000 0.192 22 E C 2.244 178.844 176.600 -0.000 0.000 0.984 22 E CA 0.520 56.925 56.400 0.009 0.000 0.806 22 E CB -0.227 29.478 29.700 0.010 0.000 0.750 22 E HN 0.349 nan 8.360 nan 0.000 0.458 23 L N 0.580 121.799 121.223 -0.006 0.000 2.017 23 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 23 L C 2.157 179.020 176.870 -0.011 0.000 1.073 23 L CA 0.906 55.753 54.840 0.012 0.000 0.745 23 L CB -0.092 41.990 42.059 0.037 0.000 0.894 23 L HN 0.195 nan 8.230 nan 0.000 0.432 24 L N -0.577 120.616 121.223 -0.050 0.000 2.012 24 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 24 L C 2.855 179.671 176.870 -0.089 0.000 1.073 24 L CA 1.997 56.763 54.840 -0.124 0.000 0.748 24 L CB -1.250 40.758 42.059 -0.084 0.000 0.891 24 L HN 0.255 nan 8.230 nan 0.000 0.431 25 S N -1.098 114.582 115.700 -0.034 0.000 2.345 25 S HA -0.171 4.299 4.470 -0.000 0.000 0.220 25 S C 2.182 176.769 174.600 -0.022 0.000 1.031 25 S CA 1.212 59.401 58.200 -0.019 0.000 0.996 25 S CB -0.293 62.908 63.200 0.002 0.000 0.882 25 S HN 0.430 nan 8.310 nan 0.000 0.445 26 A N 1.588 124.399 122.820 -0.015 0.000 1.873 26 A HA -0.004 4.316 4.320 -0.000 0.000 0.218 26 A C 2.123 179.698 177.584 -0.016 0.000 1.193 26 A CA 1.616 53.648 52.037 -0.008 0.000 0.629 26 A CB -0.948 18.054 19.000 0.002 0.000 0.826 26 A HN 0.592 nan 8.150 nan 0.000 0.447 27 L N -0.184 121.021 121.223 -0.030 0.000 2.622 27 L HA -0.061 4.278 4.340 -0.000 0.000 0.233 27 L C 0.535 177.361 176.870 -0.073 0.000 1.156 27 L CA 0.797 55.611 54.840 -0.043 0.000 0.866 27 L CB -0.552 41.476 42.059 -0.052 0.000 0.980 27 L HN 0.659 nan 8.230 nan 0.000 0.448 28 K N -0.856 119.504 120.400 -0.067 0.000 3.490 28 K HA -0.177 4.142 4.320 -0.000 0.000 0.273 28 K C -0.406 176.144 176.600 -0.083 0.000 0.916 28 K CA -0.100 56.153 56.287 -0.057 0.000 0.718 28 K CB -2.523 29.959 32.500 -0.030 0.000 1.477 28 K HN 0.043 nan 8.250 nan 0.000 0.452 29 V N 1.258 121.076 119.914 -0.158 0.000 2.540 29 V HA 0.178 4.298 4.120 -0.000 0.000 0.297 29 V C 1.402 177.473 176.094 -0.039 0.000 1.024 29 V CA 0.347 62.529 62.300 -0.196 0.000 1.105 29 V CB 0.583 32.125 31.823 -0.470 0.000 0.938 29 V HN 0.619 nan 8.190 nan 0.000 0.482 30 A N 4.577 127.413 122.820 0.027 0.000 2.498 30 A HA 0.260 4.580 4.320 -0.000 0.000 0.239 30 A C 0.868 178.544 177.584 0.152 0.000 1.068 30 A CA -0.025 52.042 52.037 0.050 0.000 0.766 30 A CB -0.325 18.667 19.000 -0.014 0.000 1.003 30 A HN 1.066 nan 8.150 nan 0.000 0.497 31 Q N -0.061 119.807 119.800 0.113 0.000 2.435 31 Q HA -0.304 4.036 4.340 -0.000 0.000 0.312 31 Q C 1.190 177.347 176.000 0.262 0.000 1.333 31 Q CA 0.422 56.334 55.803 0.181 0.000 0.883 31 Q CB -1.984 26.863 28.738 0.181 0.000 1.170 31 Q HN 1.210 nan 8.270 nan 0.000 0.443 32 A N 0.086 123.004 122.820 0.164 0.000 2.076 32 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 32 A C 1.695 179.383 177.584 0.174 0.000 1.160 32 A CA 1.776 53.891 52.037 0.130 0.000 0.653 32 A CB -0.059 18.980 19.000 0.064 0.000 0.801 32 A HN 0.581 nan 8.150 nan 0.000 0.455 33 E N -1.469 118.855 120.200 0.208 0.000 2.051 33 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 33 E C -0.070 176.718 176.600 0.314 0.000 0.991 33 E CA 1.208 57.765 56.400 0.262 0.000 0.799 33 E CB -0.192 29.699 29.700 0.318 0.000 0.748 33 E HN 0.701 nan 8.360 nan 0.000 0.449 34 Y N -0.203 120.170 120.300 0.122 0.000 2.553 34 Y HA 0.424 4.974 4.550 -0.000 0.000 0.369 34 Y C -0.579 175.433 175.900 0.187 0.000 0.964 34 Y CA -0.746 57.435 58.100 0.135 0.000 1.156 34 Y CB 1.101 39.638 38.460 0.129 0.000 1.218 34 Y HN -0.170 nan 8.280 nan 0.000 0.630 35 V N 0.412 120.418 119.914 0.154 0.000 2.823 35 V HA 0.655 4.775 4.120 -0.000 0.000 0.312 35 V C -0.362 175.745 176.094 0.021 0.000 1.072 35 V CA -0.323 61.938 62.300 -0.064 0.000 0.937 35 V CB 2.349 34.034 31.823 -0.231 0.000 1.013 35 V HN 0.360 nan 8.190 nan 0.000 0.430 36 T N 5.065 119.633 114.554 0.023 0.000 2.794 36 T HA 0.612 4.962 4.350 -0.000 0.000 0.280 36 T C -0.639 174.141 174.700 0.134 0.000 0.987 36 T CA -0.252 61.921 62.100 0.121 0.000 0.993 36 T CB 1.389 70.365 68.868 0.180 0.000 0.939 36 T HN 0.559 nan 8.240 nan 0.000 0.449 37 V N 3.689 123.702 119.914 0.165 0.000 2.459 37 V HA 0.425 4.545 4.120 -0.000 0.000 0.295 37 V C 0.075 176.169 176.094 -0.000 0.000 1.029 37 V CA -0.771 61.568 62.300 0.065 0.000 0.874 37 V CB 1.658 33.465 31.823 -0.027 0.000 0.985 37 V HN 0.834 nan 8.190 nan 0.000 0.438 38 E N 3.265 123.412 120.200 -0.089 0.000 2.171 38 E HA 0.569 4.919 4.350 -0.000 0.000 0.271 38 E C -1.474 175.047 176.600 -0.132 0.000 0.916 38 E CA -0.854 55.501 56.400 -0.075 0.000 0.774 38 E CB 2.482 32.151 29.700 -0.052 0.000 1.128 38 E HN 0.433 nan 8.360 nan 0.000 0.403 39 L N 4.324 125.494 121.223 -0.088 0.000 2.343 39 L HA 0.384 4.724 4.340 -0.000 0.000 0.278 39 L C -0.750 176.083 176.870 -0.063 0.000 0.996 39 L CA -0.368 54.416 54.840 -0.094 0.000 0.831 39 L CB 0.878 42.891 42.059 -0.078 0.000 1.232 39 L HN 0.476 nan 8.230 nan 0.000 0.413 40 N N 4.311 122.971 118.700 -0.067 0.000 2.727 40 N HA -0.206 4.534 4.740 -0.000 0.000 0.249 40 N C 0.943 176.431 175.510 -0.036 0.000 1.048 40 N CA 1.384 54.406 53.050 -0.047 0.000 0.714 40 N CB -1.248 37.218 38.487 -0.036 0.000 0.959 40 N HN 1.277 nan 8.380 nan 0.000 0.544 41 G N -0.728 108.048 108.800 -0.039 0.000 2.148 41 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.254 41 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.254 41 G C -0.247 174.643 174.900 -0.016 0.000 0.981 41 G CA 0.664 45.750 45.100 -0.024 0.000 0.670 41 G HN 0.743 nan 8.290 nan 0.000 0.528 42 E N 0.060 120.248 120.200 -0.020 0.000 2.210 42 E HA 0.547 4.897 4.350 -0.000 0.000 0.266 42 E C 0.073 176.668 176.600 -0.007 0.000 0.883 42 E CA -0.877 55.516 56.400 -0.011 0.000 0.761 42 E CB 1.892 31.585 29.700 -0.010 0.000 1.156 42 E HN 0.100 nan 8.360 nan 0.000 0.412 43 V N 5.006 124.919 119.914 -0.002 0.000 2.572 43 V HA 0.052 4.172 4.120 -0.000 0.000 0.291 43 V C 0.131 176.240 176.094 0.025 0.000 1.039 43 V CA -0.092 62.212 62.300 0.006 0.000 1.055 43 V CB 0.450 32.261 31.823 -0.021 0.000 0.969 43 V HN 0.607 nan 8.190 nan 0.000 0.482 44 L N 4.887 126.155 121.223 0.074 0.000 2.399 44 L HA 0.451 4.791 4.340 -0.000 0.000 0.265 44 L C 0.422 177.382 176.870 0.150 0.000 1.089 44 L CA -0.061 54.864 54.840 0.141 0.000 0.802 44 L CB 0.904 43.105 42.059 0.235 0.000 1.180 44 L HN 0.614 nan 8.230 nan 0.000 0.454 45 E N 1.158 121.411 120.200 0.089 0.000 2.174 45 E HA 0.206 4.556 4.350 -0.000 0.000 0.282 45 E C 0.477 176.919 176.600 -0.264 0.000 0.992 45 E CA -0.397 55.965 56.400 -0.064 0.000 0.803 45 E CB 1.348 31.006 29.700 -0.069 0.000 1.090 45 E HN 0.376 nan 8.360 nan 0.000 0.396 46 R N 2.659 122.769 120.500 -0.649 0.000 2.170 46 R HA -0.247 4.093 4.340 -0.000 0.000 0.242 46 R C 1.565 177.358 176.300 -0.845 0.000 1.145 46 R CA 1.658 56.866 56.100 -1.486 0.000 0.984 46 R CB 0.140 29.875 30.300 -0.941 0.000 0.869 46 R HN 0.437 nan 8.270 nan 0.000 0.455 47 E N -0.209 119.756 120.200 -0.393 0.000 2.204 47 E HA -0.081 4.269 4.350 -0.000 0.000 0.195 47 E C 0.919 177.462 176.600 -0.095 0.000 0.990 47 E CA 1.368 57.649 56.400 -0.198 0.000 0.821 47 E CB 0.102 29.725 29.700 -0.129 0.000 0.750 47 E HN 0.470 nan 8.360 nan 0.000 0.477 48 A N -0.781 122.014 122.820 -0.042 0.000 2.423 48 A HA 0.165 4.485 4.320 -0.000 0.000 0.246 48 A C 0.855 178.579 177.584 0.234 0.000 1.278 48 A CA -0.391 51.693 52.037 0.078 0.000 0.903 48 A CB -0.369 18.674 19.000 0.072 0.000 0.997 48 A HN 0.170 nan 8.150 nan 0.000 0.510 49 F N 1.043 120.990 119.950 -0.005 0.000 2.161 49 F HA -0.144 4.383 4.527 -0.000 0.000 0.300 49 F C 1.696 177.500 175.800 0.007 0.000 1.089 49 F CA 1.120 59.122 58.000 0.004 0.000 1.282 49 F CB -0.448 38.556 39.000 0.007 0.000 1.010 49 F HN 0.312 nan 8.300 nan 0.000 0.485 50 D N -0.465 120.054 120.400 0.198 0.000 2.224 50 D HA -0.045 4.595 4.640 -0.000 0.000 0.205 50 D C 2.249 178.593 176.300 0.073 0.000 0.965 50 D CA 1.223 55.287 54.000 0.108 0.000 0.852 50 D CB -0.173 40.671 40.800 0.074 0.000 0.947 50 D HN 0.259 nan 8.370 nan 0.000 0.494 51 A N 0.189 123.055 122.820 0.076 0.000 2.044 51 A HA 0.061 4.381 4.320 -0.000 0.000 0.213 51 A C 1.237 178.847 177.584 0.044 0.000 1.169 51 A CA 0.303 52.369 52.037 0.050 0.000 0.724 51 A CB -0.110 18.915 19.000 0.041 0.000 0.840 51 A HN 0.057 nan 8.150 nan 0.000 0.463 52 T N 2.195 116.786 114.554 0.061 0.000 2.834 52 T HA 0.402 4.752 4.350 -0.000 0.000 0.298 52 T C -0.147 174.558 174.700 0.010 0.000 0.966 52 T CA 0.429 62.552 62.100 0.038 0.000 1.141 52 T CB 0.625 69.526 68.868 0.055 0.000 0.905 52 T HN 0.277 nan 8.240 nan 0.000 0.535 53 T N 2.884 117.438 114.554 -0.000 0.000 2.856 53 T HA 0.515 4.865 4.350 -0.000 0.000 0.283 53 T C -0.146 174.542 174.700 -0.020 0.000 1.008 53 T CA -0.682 61.413 62.100 -0.009 0.000 0.997 53 T CB 1.427 70.294 68.868 -0.002 0.000 0.992 53 T HN 0.317 nan 8.240 nan 0.000 0.454 54 V N 3.764 123.664 119.914 -0.024 0.000 2.398 54 V HA 0.472 4.592 4.120 -0.000 0.000 0.286 54 V C 0.101 176.183 176.094 -0.020 0.000 1.026 54 V CA -0.699 61.583 62.300 -0.030 0.000 0.868 54 V CB 1.172 32.972 31.823 -0.038 0.000 0.982 54 V HN 0.755 nan 8.190 nan 0.000 0.443 55 K N 1.931 122.319 120.400 -0.020 0.000 2.313 55 K HA 0.460 4.779 4.320 -0.000 0.000 0.235 55 K C -0.745 175.846 176.600 -0.015 0.000 1.035 55 K CA -1.077 55.202 56.287 -0.014 0.000 0.868 55 K CB 1.411 33.904 32.500 -0.012 0.000 1.232 55 K HN 0.716 nan 8.250 nan 0.000 0.459 56 D N -0.366 120.027 120.400 -0.011 0.000 2.533 56 D HA 0.089 4.729 4.640 -0.000 0.000 0.236 56 D C 0.898 177.190 176.300 -0.013 0.000 1.137 56 D CA 2.212 56.206 54.000 -0.010 0.000 0.867 56 D CB 0.188 40.984 40.800 -0.007 0.000 1.170 56 D HN 0.660 nan 8.370 nan 0.000 0.474 57 G N 2.958 111.749 108.800 -0.015 0.000 2.199 57 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.254 57 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.254 57 G C 0.140 175.025 174.900 -0.025 0.000 0.982 57 G CA 0.150 45.239 45.100 -0.018 0.000 0.632 57 G HN 0.635 nan 8.290 nan 0.000 0.529 58 D N 0.845 121.227 120.400 -0.029 0.000 2.357 58 D HA 0.602 5.242 4.640 -0.000 0.000 0.242 58 D C 0.553 176.820 176.300 -0.054 0.000 1.153 58 D CA 0.954 54.929 54.000 -0.040 0.000 0.918 58 D CB 1.311 42.084 40.800 -0.044 0.000 1.181 58 D HN 0.792 nan 8.370 nan 0.000 0.435 59 A N 1.037 123.816 122.820 -0.067 0.000 2.291 59 A HA 0.547 4.867 4.320 -0.000 0.000 0.311 59 A C -0.349 177.153 177.584 -0.135 0.000 1.224 59 A CA -0.701 51.283 52.037 -0.087 0.000 0.821 59 A CB 0.633 19.591 19.000 -0.070 0.000 1.172 59 A HN 0.332 nan 8.150 nan 0.000 0.494 60 V N 0.323 120.118 119.914 -0.198 0.000 2.581 60 V HA 0.835 4.955 4.120 -0.000 0.000 0.303 60 V C -0.582 175.229 176.094 -0.472 0.000 1.041 60 V CA -0.677 61.419 62.300 -0.340 0.000 0.907 60 V CB 1.459 33.039 31.823 -0.406 0.000 0.994 60 V HN 0.843 nan 8.190 nan 0.000 0.442 61 E N 3.098 122.979 120.200 -0.533 0.000 2.272 61 E HA 0.618 4.968 4.350 -0.000 0.000 0.269 61 E C -1.929 174.338 176.600 -0.554 0.000 0.877 61 E CA -0.459 55.666 56.400 -0.459 0.000 0.755 61 E CB 2.609 32.194 29.700 -0.192 0.000 1.192 61 E HN 0.670 nan 8.360 nan 0.000 0.422 62 F N 2.629 122.550 119.950 -0.048 0.000 2.402 62 F HA 0.431 4.959 4.527 0.000 0.000 0.355 62 F C -0.334 175.380 175.800 -0.144 0.000 1.123 62 F CA -0.677 57.254 58.000 -0.116 0.000 1.021 62 F CB 0.632 39.576 39.000 -0.093 0.000 1.160 62 F HN 0.150 nan 8.300 nan 0.000 0.451 63 L N 3.529 124.730 121.223 -0.037 0.000 2.341 63 L HA 0.590 4.930 4.340 -0.000 0.000 0.267 63 L C -1.445 175.304 176.870 -0.202 0.000 1.009 63 L CA -1.177 53.629 54.840 -0.058 0.000 0.819 63 L CB 2.240 44.340 42.059 0.070 0.000 1.323 63 L HN 0.409 nan 8.230 nan 0.000 0.425 64 Y N 0.954 121.251 120.300 -0.004 0.000 2.326 64 Y HA 0.554 5.104 4.550 -0.000 0.000 0.329 64 Y C -0.408 175.452 175.900 -0.068 0.000 0.973 64 Y CA -0.509 57.641 58.100 0.083 0.000 1.162 64 Y CB 1.465 39.962 38.460 0.061 0.000 1.147 64 Y HN 0.253 nan 8.280 nan 0.000 0.456 68 G N -0.507 108.326 108.800 0.054 0.000 3.506 68 G HA2 0.657 4.617 3.960 -0.000 0.000 0.268 68 G HA3 0.657 4.617 3.960 -0.000 0.000 0.268 68 G C 0.393 175.319 174.900 0.043 0.000 0.959 68 G CA 0.633 45.760 45.100 0.044 0.000 1.823 68 G HN 1.327 nan 8.290 nan 0.000 0.615 69 G N 0.000 108.830 108.800 0.050 0.000 0.000 69 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 69 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 69 G CA 0.000 45.125 45.100 0.041 0.000 0.000 69 G HN 0.000 nan 8.290 nan 0.000 0.000