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 1o9y_1_D DATA FIRST_RESID 11 DATA SEQUENCE ALDSLALDLT LRCGELRLTL AELRRLDAGT ILEVTGISPG HATLCHGEQV DATA SEQUENCE VAEGELVDVE GRLGLQITRL VT 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 11 A HA 0.000 nan 4.320 nan 0.000 0.000 11 A C 0.000 177.579 177.584 -0.008 0.000 0.000 11 A CA 0.000 52.034 52.037 -0.006 0.000 0.000 11 A CB 0.000 18.997 19.000 -0.004 0.000 0.000 12 L N 1.185 122.402 121.223 -0.009 0.000 2.201 12 L HA 0.024 4.364 4.340 -0.000 0.000 0.212 12 L C 1.476 178.336 176.870 -0.017 0.000 1.105 12 L CA 2.449 57.281 54.840 -0.013 0.000 0.775 12 L CB -0.477 41.574 42.059 -0.014 0.000 0.913 12 L HN 0.436 nan 8.230 nan 0.000 0.440 13 D N -1.830 118.561 120.400 -0.015 0.000 2.265 13 D HA -0.166 4.474 4.640 -0.000 0.000 0.208 13 D C 2.129 178.420 176.300 -0.015 0.000 0.977 13 D CA 1.031 55.021 54.000 -0.016 0.000 0.871 13 D CB 0.089 40.881 40.800 -0.013 0.000 0.925 13 D HN 0.148 nan 8.370 nan 0.000 0.485 14 S N -0.621 115.072 115.700 -0.012 0.000 2.603 14 S HA 0.132 4.602 4.470 -0.000 0.000 0.220 14 S C 0.572 175.166 174.600 -0.009 0.000 0.967 14 S CA -0.260 57.934 58.200 -0.009 0.000 0.920 14 S CB -0.060 63.136 63.200 -0.006 0.000 0.773 14 S HN 0.215 nan 8.310 nan 0.000 0.529 15 L N 2.574 123.788 121.223 -0.015 0.000 2.477 15 L HA 0.207 4.547 4.340 -0.000 0.000 0.272 15 L C 0.394 177.255 176.870 -0.015 0.000 1.157 15 L CA -0.625 54.206 54.840 -0.016 0.000 0.889 15 L CB 0.543 42.586 42.059 -0.027 0.000 1.158 15 L HN 0.157 nan 8.230 nan 0.000 0.473 16 A N 6.878 129.697 122.820 -0.002 0.000 2.309 16 A HA 0.588 4.908 4.320 -0.000 0.000 0.290 16 A C -0.506 177.088 177.584 0.018 0.000 1.206 16 A CA -0.421 51.619 52.037 0.006 0.000 0.850 16 A CB 0.206 19.213 19.000 0.011 0.000 1.118 16 A HN 0.683 nan 8.150 nan 0.000 0.523 17 L N 2.564 123.799 121.223 0.019 0.000 2.322 17 L HA 0.356 4.696 4.340 -0.000 0.000 0.281 17 L C -0.687 176.247 176.870 0.107 0.000 1.014 17 L CA -0.835 54.041 54.840 0.059 0.000 0.815 17 L CB 1.782 43.825 42.059 -0.027 0.000 1.247 17 L HN 0.544 nan 8.230 nan 0.000 0.421 18 D N 4.682 125.178 120.400 0.160 0.000 2.339 18 D HA 0.414 5.054 4.640 -0.000 0.000 0.241 18 D C -0.368 176.006 176.300 0.123 0.000 1.183 18 D CA 0.143 54.204 54.000 0.101 0.000 0.859 18 D CB 1.176 42.008 40.800 0.052 0.000 1.067 18 D HN 0.236 nan 8.370 nan 0.000 0.484 19 L N 1.629 122.904 121.223 0.087 0.000 2.331 19 L HA 0.505 4.845 4.340 -0.000 0.000 0.275 19 L C 0.888 177.779 176.870 0.036 0.000 1.022 19 L CA -0.765 54.121 54.840 0.076 0.000 0.812 19 L CB 1.885 43.987 42.059 0.073 0.000 1.257 19 L HN 0.266 nan 8.230 nan 0.000 0.435 20 T N -0.714 113.855 114.554 0.025 0.000 2.924 20 T HA 0.639 4.989 4.350 -0.000 0.000 0.291 20 T C -0.657 174.053 174.700 0.018 0.000 1.045 20 T CA -0.816 61.292 62.100 0.014 0.000 1.015 20 T CB 1.779 70.648 68.868 0.000 0.000 1.103 20 T HN 0.156 nan 8.240 nan 0.000 0.496 21 L N 1.870 123.101 121.223 0.014 0.000 2.290 21 L HA 0.526 4.866 4.340 -0.000 0.000 0.284 21 L C 0.555 177.433 176.870 0.014 0.000 1.078 21 L CA -0.116 54.733 54.840 0.016 0.000 0.815 21 L CB 0.864 42.931 42.059 0.013 0.000 1.162 21 L HN 0.696 nan 8.230 nan 0.000 0.435 22 R N 2.692 123.203 120.500 0.018 0.000 2.295 22 R HA 0.349 4.689 4.340 -0.000 0.000 0.324 22 R C -0.363 175.950 176.300 0.022 0.000 0.968 22 R CA -0.335 55.775 56.100 0.015 0.000 0.837 22 R CB 0.758 31.066 30.300 0.013 0.000 1.133 22 R HN 0.742 nan 8.270 nan 0.000 0.450 23 C N 3.948 123.259 119.300 0.019 0.000 2.668 23 C HA 0.546 5.006 4.460 -0.000 0.000 0.301 23 C C 0.593 175.597 174.990 0.023 0.000 1.351 23 C CA 0.411 59.444 59.018 0.025 0.000 1.757 23 C CB -0.812 26.939 27.740 0.019 0.000 2.179 23 C HN 1.040 nan 8.230 nan 0.000 0.586 24 G N 1.158 109.969 108.800 0.018 0.000 2.353 24 G HA2 0.247 4.207 3.960 -0.000 0.000 0.424 24 G HA3 0.247 4.207 3.960 -0.000 0.000 0.424 24 G C -1.515 173.390 174.900 0.009 0.000 1.320 24 G CA -0.385 44.724 45.100 0.014 0.000 0.995 24 G HN 0.408 nan 8.290 nan 0.000 0.580 25 E N -1.417 118.786 120.200 0.006 0.000 2.433 25 E HA 0.786 5.136 4.350 -0.000 0.000 0.278 25 E C -1.031 175.571 176.600 0.003 0.000 0.976 25 E CA -1.157 55.245 56.400 0.003 0.000 0.793 25 E CB 2.522 32.224 29.700 0.002 0.000 1.311 25 E HN 1.594 nan 8.360 nan 0.000 0.460 26 L N -2.271 118.953 121.223 0.001 0.000 2.671 26 L HA 0.657 4.997 4.340 -0.000 0.000 0.259 26 L C -1.019 175.851 176.870 -0.000 0.000 1.021 26 L CA -1.088 53.752 54.840 0.001 0.000 0.871 26 L CB 2.019 44.079 42.059 0.001 0.000 1.472 26 L HN 0.687 nan 8.230 nan 0.000 0.410 27 R N 1.480 121.979 120.500 -0.000 0.000 2.445 27 R HA 0.891 5.231 4.340 -0.000 0.000 0.308 27 R C -1.966 174.333 176.300 -0.001 0.000 0.961 27 R CA -0.592 55.508 56.100 -0.001 0.000 0.862 27 R CB 1.316 31.616 30.300 -0.001 0.000 1.144 27 R HN 0.871 nan 8.270 nan 0.000 0.447 28 L N 3.217 124.440 121.223 -0.001 0.000 2.431 28 L HA 0.368 4.708 4.340 -0.000 0.000 0.266 28 L C 0.339 177.209 176.870 -0.001 0.000 0.978 28 L CA -1.008 53.832 54.840 -0.001 0.000 0.822 28 L CB 2.527 44.586 42.059 -0.001 0.000 1.310 28 L HN 0.851 nan 8.230 nan 0.000 0.409 29 T N -1.230 113.324 114.554 -0.001 0.000 2.748 29 T HA 0.092 4.442 4.350 -0.000 0.000 0.304 29 T C 1.040 175.739 174.700 -0.001 0.000 1.041 29 T CA -0.554 61.545 62.100 -0.001 0.000 1.033 29 T CB 0.920 69.787 68.868 -0.001 0.000 0.995 29 T HN 0.373 nan 8.240 nan 0.000 0.536 30 L N 1.423 122.645 121.223 -0.001 0.000 2.083 30 L HA 0.090 4.430 4.340 -0.000 0.000 0.209 30 L C 2.851 179.720 176.870 -0.001 0.000 1.083 30 L CA 2.120 56.959 54.840 -0.001 0.000 0.752 30 L CB -1.908 40.151 42.059 -0.001 0.000 0.899 30 L HN 0.980 nan 8.230 nan 0.000 0.433 31 A N -0.955 121.864 122.820 -0.001 0.000 1.877 31 A HA -0.239 4.081 4.320 -0.000 0.000 0.216 31 A C 2.209 179.793 177.584 -0.001 0.000 1.186 31 A CA 1.786 53.823 52.037 -0.001 0.000 0.620 31 A CB -0.554 18.446 19.000 -0.001 0.000 0.822 31 A HN 0.511 nan 8.150 nan 0.000 0.443 32 E N -0.424 119.775 120.200 -0.001 0.000 2.077 32 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 32 E C 1.965 178.565 176.600 -0.001 0.000 0.989 32 E CA 0.986 57.386 56.400 -0.001 0.000 0.800 32 E CB -0.247 29.452 29.700 -0.000 0.000 0.746 32 E HN 0.570 nan 8.360 nan 0.000 0.452 33 L N 0.640 121.862 121.223 -0.001 0.000 2.191 33 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 33 L C 2.340 179.210 176.870 -0.001 0.000 1.103 33 L CA 1.190 56.029 54.840 -0.001 0.000 0.769 33 L CB -0.057 42.002 42.059 -0.001 0.000 0.908 33 L HN 0.115 nan 8.230 nan 0.000 0.438 34 R N -0.756 119.743 120.500 -0.001 0.000 2.119 34 R HA -0.065 4.275 4.340 -0.000 0.000 0.222 34 R C 2.092 178.392 176.300 -0.001 0.000 1.088 34 R CA 0.727 56.826 56.100 -0.001 0.000 0.984 34 R CB -0.015 30.285 30.300 -0.001 0.000 0.884 34 R HN 0.329 nan 8.270 nan 0.000 0.447 35 R N 0.352 120.851 120.500 -0.001 0.000 2.307 35 R HA 0.017 4.357 4.340 -0.000 0.000 0.199 35 R C 0.096 176.396 176.300 -0.000 0.000 1.000 35 R CA 0.023 56.123 56.100 -0.000 0.000 1.023 35 R CB -0.078 30.222 30.300 -0.000 0.000 0.908 35 R HN -0.001 nan 8.270 nan 0.000 0.473 36 L N 2.506 123.729 121.223 -0.000 0.000 2.410 36 L HA 0.052 4.392 4.340 -0.000 0.000 0.273 36 L C -0.508 176.362 176.870 -0.000 0.000 1.144 36 L CA 0.275 55.115 54.840 -0.000 0.000 0.863 36 L CB 0.540 42.599 42.059 -0.000 0.000 1.140 36 L HN 0.116 nan 8.230 nan 0.000 0.463 37 D N 3.325 123.725 120.400 -0.000 0.000 2.592 37 D HA 0.613 5.253 4.640 -0.000 0.000 0.263 37 D C -0.793 175.507 176.300 0.000 0.000 1.132 37 D CA -0.565 53.435 54.000 -0.000 0.000 0.996 37 D CB 0.972 41.772 40.800 -0.000 0.000 1.442 37 D HN 0.681 nan 8.370 nan 0.000 0.486 38 A N -0.640 122.180 122.820 -0.000 0.000 2.566 38 A HA 0.460 4.780 4.320 -0.000 0.000 0.245 38 A C 1.476 179.060 177.584 0.000 0.000 1.056 38 A CA 0.947 52.984 52.037 0.000 0.000 0.757 38 A CB -1.138 17.862 19.000 -0.000 0.000 0.979 38 A HN 1.649 nan 8.150 nan 0.000 0.508 39 G N 1.837 110.637 108.800 0.000 0.000 2.284 39 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.216 39 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.216 39 G C 0.550 175.450 174.900 0.001 0.000 1.009 39 G CA 0.216 45.316 45.100 0.000 0.000 0.625 39 G HN 1.259 nan 8.290 nan 0.000 0.501 40 T N 2.206 116.761 114.554 0.001 0.000 2.905 40 T HA 0.405 4.755 4.350 -0.000 0.000 0.299 40 T C 0.657 175.358 174.700 0.001 0.000 1.024 40 T CA 0.597 62.697 62.100 0.001 0.000 1.151 40 T CB 0.736 69.604 68.868 0.001 0.000 0.987 40 T HN 0.355 nan 8.240 nan 0.000 0.535 41 I N 4.391 124.962 120.570 0.001 0.000 2.312 41 I HA 0.317 4.487 4.170 -0.000 0.000 0.290 41 I C -0.010 176.109 176.117 0.002 0.000 1.008 41 I CA -0.596 60.705 61.300 0.002 0.000 1.226 41 I CB 0.894 38.895 38.000 0.002 0.000 1.371 41 I HN 0.347 nan 8.210 nan 0.000 0.468 42 L N 5.454 126.678 121.223 0.002 0.000 2.307 42 L HA 0.372 4.712 4.340 -0.000 0.000 0.282 42 L C 0.283 177.155 176.870 0.003 0.000 1.051 42 L CA -0.660 54.182 54.840 0.002 0.000 0.804 42 L CB 1.454 43.514 42.059 0.002 0.000 1.197 42 L HN 0.544 nan 8.230 nan 0.000 0.431 43 E N 1.769 121.971 120.200 0.003 0.000 2.344 43 E HA 0.240 4.590 4.350 -0.000 0.000 0.270 43 E C -1.171 175.431 176.600 0.004 0.000 1.021 43 E CA -0.279 56.123 56.400 0.004 0.000 0.887 43 E CB 0.999 30.701 29.700 0.003 0.000 0.997 43 E HN 0.264 nan 8.360 nan 0.000 0.429 44 V N 4.317 124.234 119.914 0.006 0.000 2.435 44 V HA 0.376 4.496 4.120 -0.000 0.000 0.290 44 V C 0.387 176.485 176.094 0.007 0.000 1.030 44 V CA -0.687 61.617 62.300 0.007 0.000 0.881 44 V CB 1.592 33.421 31.823 0.010 0.000 0.983 44 V HN 0.778 nan 8.190 nan 0.000 0.445 45 T N 2.341 116.897 114.554 0.005 0.000 2.949 45 T HA 0.643 4.993 4.350 -0.000 0.000 0.287 45 T C 0.893 175.594 174.700 0.003 0.000 1.034 45 T CA 0.715 62.817 62.100 0.003 0.000 1.018 45 T CB 1.312 70.180 68.868 0.001 0.000 1.135 45 T HN 1.597 nan 8.240 nan 0.000 0.532 46 G N 0.978 109.777 108.800 -0.001 0.000 2.157 46 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.248 46 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.248 46 G C -0.086 174.812 174.900 -0.004 0.000 0.979 46 G CA 0.357 45.455 45.100 -0.003 0.000 0.650 46 G HN 0.915 nan 8.290 nan 0.000 0.529 47 I N 0.876 121.445 120.570 -0.002 0.000 2.743 47 I HA 0.513 4.683 4.170 -0.000 0.000 0.292 47 I C 0.173 176.294 176.117 0.006 0.000 1.343 47 I CA -0.230 61.071 61.300 0.002 0.000 1.038 47 I CB 1.910 39.928 38.000 0.030 0.000 1.311 47 I HN 0.184 nan 8.210 nan 0.000 0.426 48 S N 7.283 122.966 115.700 -0.028 0.000 2.562 48 S HA 0.372 4.842 4.470 -0.000 0.000 0.281 48 S C -2.506 172.190 174.600 0.159 0.000 1.333 48 S CA -0.825 57.382 58.200 0.013 0.000 1.052 48 S CB -0.050 63.068 63.200 -0.137 0.000 0.884 48 S HN 0.384 nan 8.310 nan 0.000 0.506 49 P HA 0.231 nan 4.420 nan 0.000 0.267 49 P C 1.084 178.468 177.300 0.140 0.000 1.200 49 P CA 0.749 63.916 63.100 0.112 0.000 0.772 49 P CB 0.098 31.837 31.700 0.065 0.000 0.855 50 G N 0.069 108.887 108.800 0.031 0.000 2.184 50 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.264 50 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.264 50 G C 0.007 174.757 174.900 -0.251 0.000 0.975 50 G CA 0.234 45.273 45.100 -0.101 0.000 0.642 50 G HN 0.683 nan 8.290 nan 0.000 0.536 51 H N -0.219 118.852 119.070 0.002 0.000 2.737 51 H HA 0.855 5.411 4.556 -0.000 0.000 0.358 51 H C 0.328 175.658 175.328 0.003 0.000 1.187 51 H CA 0.227 56.277 56.048 0.002 0.000 1.221 51 H CB 2.054 31.817 29.762 0.002 0.000 1.799 51 H HN 0.853 nan 8.280 nan 0.000 0.568 52 A N 0.217 123.123 122.820 0.143 0.000 2.612 52 A HA 0.584 4.904 4.320 -0.000 0.000 0.293 52 A C -0.867 176.758 177.584 0.068 0.000 1.075 52 A CA -0.523 51.560 52.037 0.078 0.000 0.680 52 A CB 0.929 19.954 19.000 0.041 0.000 1.279 52 A HN 0.724 nan 8.150 nan 0.000 0.411 53 T N -0.919 113.663 114.554 0.046 0.000 2.925 53 T HA 0.638 4.988 4.350 -0.000 0.000 0.285 53 T C -0.599 174.120 174.700 0.032 0.000 1.021 53 T CA -0.579 61.543 62.100 0.037 0.000 1.042 53 T CB 1.284 70.169 68.868 0.028 0.000 1.037 53 T HN 1.205 nan 8.240 nan 0.000 0.481 54 L N 2.071 123.313 121.223 0.032 0.000 2.264 54 L HA 0.628 4.968 4.340 -0.000 0.000 0.289 54 L C -0.961 175.934 176.870 0.041 0.000 1.044 54 L CA -0.403 54.457 54.840 0.033 0.000 0.807 54 L CB -0.018 42.060 42.059 0.031 0.000 1.192 54 L HN 0.976 nan 8.230 nan 0.000 0.425 55 C N 4.230 123.556 119.300 0.044 0.000 2.507 55 C HA 0.431 4.891 4.460 -0.000 0.000 0.319 55 C C -0.472 174.568 174.990 0.082 0.000 1.208 55 C CA -0.807 58.242 59.018 0.051 0.000 1.619 55 C CB 1.250 29.005 27.740 0.024 0.000 2.230 55 C HN 0.751 nan 8.230 nan 0.000 0.492 56 H N 1.624 120.696 119.070 0.004 0.000 2.623 56 H HA 0.434 4.990 4.556 0.000 0.000 0.299 56 H C 0.847 176.177 175.328 0.003 0.000 1.052 56 H CA 1.106 57.156 56.048 0.003 0.000 1.231 56 H CB 0.775 30.539 29.762 0.003 0.000 1.389 56 H HN 1.025 nan 8.280 nan 0.000 0.469 57 G N 3.860 112.444 108.800 -0.359 0.000 2.665 57 G HA2 -0.505 3.455 3.960 -0.000 0.000 0.326 57 G HA3 -0.505 3.455 3.960 -0.000 0.000 0.326 57 G C 0.791 175.637 174.900 -0.089 0.000 1.231 57 G CA 1.163 46.128 45.100 -0.226 0.000 0.992 57 G HN 0.716 nan 8.290 nan 0.000 0.549 58 E N 0.591 120.760 120.200 -0.052 0.000 2.474 58 E HA 0.414 4.764 4.350 -0.000 0.000 0.195 58 E C 1.202 177.806 176.600 0.007 0.000 1.039 58 E CA 1.302 57.691 56.400 -0.017 0.000 0.881 58 E CB -0.055 29.636 29.700 -0.014 0.000 0.970 58 E HN 0.766 nan 8.360 nan 0.000 0.486 59 Q N -0.029 119.788 119.800 0.028 0.000 2.271 59 Q HA 0.522 4.862 4.340 -0.000 0.000 0.258 59 Q C -0.634 175.397 176.000 0.052 0.000 0.936 59 Q CA -0.783 55.048 55.803 0.047 0.000 0.909 59 Q CB 2.594 31.375 28.738 0.072 0.000 1.253 59 Q HN 0.227 nan 8.270 nan 0.000 0.440 60 V N 3.355 123.291 119.914 0.036 0.000 2.508 60 V HA 0.004 4.124 4.120 -0.000 0.000 0.281 60 V C 0.973 177.088 176.094 0.034 0.000 1.041 60 V CA 0.192 62.511 62.300 0.033 0.000 1.016 60 V CB 0.969 32.804 31.823 0.021 0.000 0.984 60 V HN 0.803 nan 8.190 nan 0.000 0.478 61 V N 1.731 121.667 119.914 0.037 0.000 3.645 61 V HA 0.813 4.933 4.120 -0.000 0.000 0.275 61 V C 0.477 176.583 176.094 0.021 0.000 1.356 61 V CA 0.633 62.949 62.300 0.027 0.000 1.051 61 V CB 0.067 31.906 31.823 0.028 0.000 0.828 61 V HN 0.989 nan 8.190 nan 0.000 0.441 62 A N -0.008 122.827 122.820 0.024 0.000 2.597 62 A HA 0.754 5.074 4.320 -0.000 0.000 0.292 62 A C -1.285 176.316 177.584 0.028 0.000 1.057 62 A CA -0.718 51.333 52.037 0.023 0.000 0.674 62 A CB 1.218 20.231 19.000 0.021 0.000 1.278 62 A HN 0.388 nan 8.150 nan 0.000 0.416 63 E N -0.093 120.125 120.200 0.031 0.000 2.227 63 E HA 0.694 5.044 4.350 -0.000 0.000 0.268 63 E C 0.023 176.658 176.600 0.058 0.000 0.907 63 E CA -0.780 55.646 56.400 0.043 0.000 0.786 63 E CB 2.437 32.157 29.700 0.034 0.000 1.191 63 E HN 1.137 nan 8.360 nan 0.000 0.411 64 G N 0.210 109.061 108.800 0.085 0.000 2.606 64 G HA2 0.334 4.294 3.960 -0.000 0.000 0.300 64 G HA3 0.334 4.294 3.960 -0.000 0.000 0.300 64 G C -1.518 173.444 174.900 0.103 0.000 1.360 64 G CA -0.465 44.686 45.100 0.084 0.000 0.783 64 G HN 0.252 nan 8.290 nan 0.000 0.484 65 E N -0.584 119.620 120.200 0.006 0.000 2.183 65 E HA 0.564 4.914 4.350 -0.000 0.000 0.271 65 E C 0.038 176.578 176.600 -0.100 0.000 0.919 65 E CA -0.624 55.684 56.400 -0.152 0.000 0.781 65 E CB 1.512 31.096 29.700 -0.193 0.000 1.140 65 E HN 0.517 nan 8.360 nan 0.000 0.402 66 L N 2.892 124.045 121.223 -0.117 0.000 2.410 66 L HA 0.434 4.774 4.340 -0.000 0.000 0.273 66 L C 0.421 177.250 176.870 -0.068 0.000 1.152 66 L CA -0.259 54.540 54.840 -0.068 0.000 0.855 66 L CB 0.364 42.391 42.059 -0.053 0.000 1.129 66 L HN 0.426 nan 8.230 nan 0.000 0.463 67 V N -0.882 119.007 119.914 -0.043 0.000 3.102 67 V HA 0.535 4.655 4.120 -0.000 0.000 0.312 67 V C -0.886 175.193 176.094 -0.024 0.000 1.135 67 V CA -0.950 61.328 62.300 -0.036 0.000 1.022 67 V CB 2.345 34.150 31.823 -0.030 0.000 1.056 67 V HN 0.672 nan 8.190 nan 0.000 0.436 68 D N 1.098 121.486 120.400 -0.021 0.000 2.280 68 D HA 0.475 5.115 4.640 -0.000 0.000 0.236 68 D C -1.066 175.226 176.300 -0.012 0.000 1.082 68 D CA -0.127 53.864 54.000 -0.015 0.000 0.834 68 D CB 2.040 42.832 40.800 -0.014 0.000 1.100 68 D HN 0.503 nan 8.370 nan 0.000 0.486 69 V N 4.980 124.888 119.914 -0.009 0.000 2.239 69 V HA 0.120 4.240 4.120 -0.000 0.000 0.267 69 V C 0.378 176.469 176.094 -0.006 0.000 1.056 69 V CA -0.511 61.784 62.300 -0.007 0.000 0.830 69 V CB 0.305 32.124 31.823 -0.006 0.000 1.090 69 V HN 0.718 nan 8.190 nan 0.000 0.459 70 E N 3.084 123.281 120.200 -0.006 0.000 2.440 70 E HA -0.310 4.040 4.350 -0.000 0.000 0.246 70 E C 1.310 177.908 176.600 -0.004 0.000 1.165 70 E CA 0.603 57.001 56.400 -0.005 0.000 0.726 70 E CB -1.361 28.336 29.700 -0.004 0.000 1.271 70 E HN 1.321 nan 8.360 nan 0.000 0.397 71 G N -0.186 108.611 108.800 -0.005 0.000 2.234 71 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.235 71 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.235 71 G C 0.302 175.199 174.900 -0.005 0.000 0.997 71 G CA 0.230 45.327 45.100 -0.005 0.000 0.623 71 G HN 0.262 nan 8.290 nan 0.000 0.514 72 R N -0.158 120.339 120.500 -0.005 0.000 2.457 72 R HA 0.651 4.991 4.340 -0.000 0.000 0.284 72 R C 0.015 176.312 176.300 -0.006 0.000 1.024 72 R CA -0.819 55.278 56.100 -0.004 0.000 1.025 72 R CB 1.407 31.705 30.300 -0.003 0.000 1.063 72 R HN 0.205 nan 8.270 nan 0.000 0.493 73 L N 1.076 122.296 121.223 -0.005 0.000 2.380 73 L HA 0.383 4.723 4.340 -0.000 0.000 0.273 73 L C 0.058 176.924 176.870 -0.006 0.000 1.138 73 L CA 0.655 55.491 54.840 -0.007 0.000 0.832 73 L CB 1.170 43.226 42.059 -0.005 0.000 1.124 73 L HN 0.744 nan 8.230 nan 0.000 0.454 74 G N 4.366 113.161 108.800 -0.010 0.000 2.481 74 G HA2 0.565 4.525 3.960 -0.000 0.000 0.315 74 G HA3 0.565 4.525 3.960 -0.000 0.000 0.315 74 G C -1.969 172.925 174.900 -0.010 0.000 1.231 74 G CA -0.628 44.467 45.100 -0.008 0.000 0.968 74 G HN 0.627 nan 8.290 nan 0.000 0.482 75 L N 0.512 121.732 121.223 -0.005 0.000 2.316 75 L HA 0.503 4.843 4.340 -0.000 0.000 0.280 75 L C 0.107 176.976 176.870 -0.002 0.000 1.006 75 L CA -0.678 54.160 54.840 -0.003 0.000 0.836 75 L CB 1.771 43.833 42.059 0.006 0.000 1.221 75 L HN 0.576 nan 8.230 nan 0.000 0.418 76 Q N 5.092 124.888 119.800 -0.007 0.000 2.361 76 Q HA 0.336 4.676 4.340 -0.000 0.000 0.250 76 Q C -0.548 175.458 176.000 0.011 0.000 1.023 76 Q CA -0.552 55.250 55.803 -0.002 0.000 0.915 76 Q CB 0.572 29.304 28.738 -0.010 0.000 1.238 76 Q HN 0.573 nan 8.270 nan 0.000 0.451 77 I N 4.376 124.955 120.570 0.014 0.000 2.668 77 I HA -0.066 4.104 4.170 -0.000 0.000 0.285 77 I C 1.433 177.565 176.117 0.026 0.000 1.168 77 I CA 0.637 61.950 61.300 0.021 0.000 1.424 77 I CB 0.480 38.490 38.000 0.016 0.000 1.377 77 I HN 0.827 nan 8.210 nan 0.000 0.560 78 T N 3.580 118.157 114.554 0.038 0.000 3.015 78 T HA 0.186 4.536 4.350 -0.000 0.000 0.250 78 T C 0.812 175.529 174.700 0.028 0.000 1.057 78 T CA -0.138 61.986 62.100 0.040 0.000 1.066 78 T CB 0.634 69.542 68.868 0.067 0.000 0.959 78 T HN 0.622 nan 8.240 nan 0.000 0.488 79 R N 0.182 120.697 120.500 0.026 0.000 2.561 79 R HA 0.472 4.812 4.340 -0.000 0.000 0.266 79 R C -1.992 174.318 176.300 0.016 0.000 1.091 79 R CA -0.804 55.306 56.100 0.017 0.000 0.927 79 R CB 1.259 31.568 30.300 0.014 0.000 1.240 79 R HN 0.063 nan 8.270 nan 0.000 0.449 80 L N 4.265 125.494 121.223 0.011 0.000 2.292 80 L HA 0.389 4.729 4.340 -0.000 0.000 0.284 80 L C -0.099 176.776 176.870 0.008 0.000 1.065 80 L CA -0.555 54.291 54.840 0.009 0.000 0.806 80 L CB 1.635 43.698 42.059 0.006 0.000 1.175 80 L HN 0.447 nan 8.230 nan 0.000 0.431 81 V N 4.147 124.066 119.914 0.008 0.000 2.338 81 V HA 0.556 4.676 4.120 -0.000 0.000 0.255 81 V C 0.813 176.909 176.094 0.004 0.000 1.082 81 V CA 0.040 62.344 62.300 0.007 0.000 0.951 81 V CB -0.116 31.713 31.823 0.010 0.000 1.102 81 V HN 1.087 nan 8.190 nan 0.000 0.489 82 T N 0.000 114.556 114.554 0.003 0.000 3.816 82 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 82 T CA 0.000 62.100 62.100 0.000 0.000 1.349 82 T CB 0.000 nan 68.868 nan 0.000 0.612 82 T HN 0.000 nan 8.240 nan 0.000 0.658