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 1u1t_1_A DATA FIRST_RESID 6 DATA SEQUENCE SLQDPYLNTL RKERVPVSIY LVNGIKLQGQ IESFDQFVIL LKNTVSQMVY DATA SEQUENCE KHAISTVVPS RPVRLP 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.602 174.600 0.003 0.000 1.055 6 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 6 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 7 L N 0.574 121.790 121.223 -0.013 0.000 2.467 7 L HA 0.315 4.658 4.340 0.005 0.000 0.213 7 L C 2.817 179.689 176.870 0.002 0.000 1.053 7 L CA 0.425 55.257 54.840 -0.013 0.000 0.847 7 L CB -0.573 41.448 42.059 -0.062 0.000 1.075 7 L HN 0.883 nan 8.230 nan 0.000 0.479 8 Q N 0.952 120.733 119.800 -0.032 0.000 2.062 8 Q HA -0.274 4.070 4.340 0.005 0.000 0.209 8 Q C 1.568 177.550 176.000 -0.029 0.000 0.996 8 Q CA 2.470 58.250 55.803 -0.038 0.000 0.859 8 Q CB 0.046 28.747 28.738 -0.061 0.000 0.920 8 Q HN 0.464 nan 8.270 nan 0.000 0.415 9 D N 0.166 120.565 120.400 -0.002 0.000 2.088 9 D HA -0.154 4.489 4.640 0.005 0.000 0.191 9 D C -0.764 175.586 176.300 0.083 0.000 0.992 9 D CA 1.833 55.867 54.000 0.057 0.000 0.831 9 D CB -1.698 39.182 40.800 0.134 0.000 0.973 9 D HN 0.412 nan 8.370 nan 0.000 0.447 10 P HA -0.196 nan 4.420 nan 0.000 0.216 10 P C 1.675 179.023 177.300 0.080 0.000 1.150 10 P CA 1.203 64.356 63.100 0.088 0.000 0.837 10 P CB -0.210 31.535 31.700 0.074 0.000 0.786 11 Y N 1.155 121.424 120.300 -0.051 0.000 2.114 11 Y HA -0.168 4.385 4.550 0.004 0.000 0.284 11 Y C 2.519 178.354 175.900 -0.109 0.000 1.143 11 Y CA 1.578 59.636 58.100 -0.070 0.000 1.135 11 Y CB -1.153 37.258 38.460 -0.081 0.000 0.980 11 Y HN -0.257 nan 8.280 nan 0.000 0.499 12 L N -0.060 121.079 121.223 -0.139 0.000 2.093 12 L HA -0.224 4.120 4.340 0.005 0.000 0.208 12 L C 2.194 178.954 176.870 -0.184 0.000 1.085 12 L CA 1.600 56.205 54.840 -0.392 0.000 0.755 12 L CB -0.649 40.805 42.059 -1.009 0.000 0.904 12 L HN 0.257 nan 8.230 nan 0.000 0.435 13 N N -0.568 118.152 118.700 0.033 0.000 2.166 13 N HA -0.154 4.589 4.740 0.005 0.000 0.186 13 N C 1.710 177.259 175.510 0.066 0.000 1.019 13 N CA 1.647 54.832 53.050 0.225 0.000 0.856 13 N CB 0.031 38.655 38.487 0.229 0.000 0.993 13 N HN 0.123 nan 8.380 nan 0.000 0.426 14 T N 0.547 115.084 114.554 -0.029 0.000 2.737 14 T HA -0.020 4.333 4.350 0.005 0.000 0.265 14 T C 1.838 176.478 174.700 -0.100 0.000 1.038 14 T CA 0.821 62.880 62.100 -0.068 0.000 1.144 14 T CB -0.249 68.554 68.868 -0.108 0.000 0.866 14 T HN 0.168 nan 8.240 nan 0.000 0.434 15 L N 0.505 121.619 121.223 -0.181 0.000 2.127 15 L HA -0.092 4.251 4.340 0.005 0.000 0.211 15 L C 2.789 179.621 176.870 -0.064 0.000 1.089 15 L CA 1.304 56.045 54.840 -0.166 0.000 0.757 15 L CB -0.491 41.421 42.059 -0.245 0.000 0.899 15 L HN 0.181 nan 8.230 nan 0.000 0.434 16 R N 1.355 121.852 120.500 -0.005 0.000 2.051 16 R HA -0.161 4.182 4.340 0.005 0.000 0.225 16 R C 2.472 178.785 176.300 0.022 0.000 1.155 16 R CA 1.602 57.731 56.100 0.049 0.000 0.945 16 R CB -0.155 30.240 30.300 0.158 0.000 0.840 16 R HN 0.321 nan 8.270 nan 0.000 0.432 17 K N 0.359 120.773 120.400 0.025 0.000 2.127 17 K HA -0.195 4.128 4.320 0.005 0.000 0.208 17 K C 1.117 177.714 176.600 -0.006 0.000 1.047 17 K CA 2.172 58.464 56.287 0.008 0.000 0.927 17 K CB -0.233 32.272 32.500 0.009 0.000 0.716 17 K HN 0.368 nan 8.250 nan 0.000 0.450 18 E N 0.619 120.809 120.200 -0.017 0.000 2.465 18 E HA 0.110 4.463 4.350 0.005 0.000 0.191 18 E C -0.532 176.054 176.600 -0.023 0.000 1.053 18 E CA -0.300 56.086 56.400 -0.023 0.000 0.869 18 E CB 0.142 29.822 29.700 -0.034 0.000 0.977 18 E HN 0.222 nan 8.360 nan 0.000 0.483 19 R N 0.277 120.766 120.500 -0.018 0.000 3.405 19 R HA -0.163 4.181 4.340 0.005 0.000 0.258 19 R C -0.608 175.677 176.300 -0.024 0.000 1.030 19 R CA 0.110 56.200 56.100 -0.017 0.000 0.691 19 R CB -2.041 28.252 30.300 -0.012 0.000 1.093 19 R HN -0.012 nan 8.270 nan 0.000 0.448 20 V N 1.234 121.126 119.914 -0.037 0.000 2.508 20 V HA 0.159 4.282 4.120 0.005 0.000 0.281 20 V C -1.564 174.509 176.094 -0.036 0.000 1.041 20 V CA -1.349 60.926 62.300 -0.042 0.000 1.016 20 V CB 1.257 33.040 31.823 -0.067 0.000 0.984 20 V HN 0.040 nan 8.190 nan 0.000 0.478 21 P HA 0.289 nan 4.420 nan 0.000 0.271 21 P C -0.648 176.641 177.300 -0.018 0.000 1.216 21 P CA 0.165 63.254 63.100 -0.019 0.000 0.771 21 P CB 0.916 32.608 31.700 -0.013 0.000 0.864 22 V N 0.003 119.906 119.914 -0.018 0.000 3.160 22 V HA 0.773 4.896 4.120 0.005 0.000 0.310 22 V C -0.740 175.345 176.094 -0.015 0.000 1.181 22 V CA -0.806 61.490 62.300 -0.007 0.000 1.047 22 V CB 2.339 34.157 31.823 -0.009 0.000 1.068 22 V HN 0.287 nan 8.190 nan 0.000 0.441 23 S N 1.741 117.443 115.700 0.004 0.000 2.552 23 S HA 0.723 5.197 4.470 0.005 0.000 0.314 23 S C -0.617 173.956 174.600 -0.044 0.000 1.099 23 S CA -0.353 57.804 58.200 -0.073 0.000 1.070 23 S CB 0.945 64.109 63.200 -0.059 0.000 0.998 23 S HN 0.666 nan 8.310 nan 0.000 0.474 24 I N 3.836 124.330 120.570 -0.126 0.000 2.355 24 I HA 0.327 4.500 4.170 0.005 0.000 0.288 24 I C -1.202 174.850 176.117 -0.108 0.000 0.999 24 I CA -0.631 60.652 61.300 -0.029 0.000 1.163 24 I CB 0.827 38.818 38.000 -0.015 0.000 1.316 24 I HN 0.561 nan 8.210 nan 0.000 0.454 25 Y N 6.307 126.618 120.300 0.017 0.000 2.313 25 Y HA 0.427 4.980 4.550 0.005 0.000 0.332 25 Y C 0.329 176.242 175.900 0.022 0.000 1.071 25 Y CA -0.440 57.671 58.100 0.018 0.000 1.169 25 Y CB 0.902 39.372 38.460 0.016 0.000 1.192 25 Y HN 0.339 nan 8.280 nan 0.000 0.487 26 L N 3.280 124.587 121.223 0.139 0.000 2.421 26 L HA 0.202 4.546 4.340 0.005 0.000 0.263 26 L C 1.455 178.392 176.870 0.112 0.000 1.122 26 L CA -0.731 54.171 54.840 0.104 0.000 0.804 26 L CB 0.899 43.001 42.059 0.071 0.000 1.150 26 L HN 0.644 nan 8.230 nan 0.000 0.457 27 V N -1.076 118.895 119.914 0.096 0.000 2.982 27 V HA -0.196 3.927 4.120 0.005 0.000 0.265 27 V C 1.456 177.591 176.094 0.069 0.000 1.122 27 V CA 1.793 64.141 62.300 0.080 0.000 1.143 27 V CB -1.157 30.713 31.823 0.079 0.000 0.726 27 V HN 1.053 nan 8.190 nan 0.000 0.507 28 N N 0.546 119.289 118.700 0.071 0.000 2.280 28 N HA 0.323 5.066 4.740 0.005 0.000 0.192 28 N C 1.380 176.927 175.510 0.063 0.000 1.109 28 N CA 0.841 53.925 53.050 0.058 0.000 0.855 28 N CB 0.679 39.197 38.487 0.051 0.000 0.974 28 N HN 0.768 nan 8.380 nan 0.000 0.482 29 G N -0.056 108.796 108.800 0.087 0.000 2.279 29 G HA2 -0.224 3.739 3.960 0.005 0.000 0.223 29 G HA3 -0.224 3.739 3.960 0.005 0.000 0.223 29 G C -0.076 174.897 174.900 0.121 0.000 1.015 29 G CA 0.049 45.214 45.100 0.108 0.000 0.621 29 G HN 0.239 nan 8.290 nan 0.000 0.506 30 I N 1.676 122.290 120.570 0.072 0.000 2.815 30 I HA 0.224 4.397 4.170 0.005 0.000 0.291 30 I C 0.764 176.866 176.117 -0.025 0.000 1.209 30 I CA 0.497 61.814 61.300 0.028 0.000 1.431 30 I CB 0.876 38.884 38.000 0.015 0.000 1.351 30 I HN 0.322 nan 8.210 nan 0.000 0.585 31 K N 6.722 127.053 120.400 -0.116 0.000 2.307 31 K HA 0.605 4.928 4.320 0.005 0.000 0.263 31 K C -1.325 175.132 176.600 -0.238 0.000 0.973 31 K CA -0.586 55.496 56.287 -0.343 0.000 0.846 31 K CB 1.071 33.284 32.500 -0.479 0.000 1.100 31 K HN 0.483 nan 8.250 nan 0.000 0.438 32 L N 3.561 124.640 121.223 -0.239 0.000 2.331 32 L HA 0.467 4.810 4.340 0.005 0.000 0.275 32 L C -0.261 176.519 176.870 -0.150 0.000 1.022 32 L CA -0.900 53.855 54.840 -0.142 0.000 0.812 32 L CB 1.922 43.929 42.059 -0.088 0.000 1.257 32 L HN 0.626 nan 8.230 nan 0.000 0.435 33 Q N 0.825 120.566 119.800 -0.098 0.000 2.423 33 Q HA 0.820 5.163 4.340 0.005 0.000 0.278 33 Q C -0.347 175.624 176.000 -0.048 0.000 1.097 33 Q CA -0.705 55.052 55.803 -0.077 0.000 0.809 33 Q CB 3.145 31.842 28.738 -0.069 0.000 1.391 33 Q HN 0.863 nan 8.270 nan 0.000 0.428 34 G N 0.691 109.469 108.800 -0.037 0.000 2.368 34 G HA2 0.080 4.043 3.960 0.005 0.000 0.269 34 G HA3 0.080 4.043 3.960 0.005 0.000 0.269 34 G C -1.874 173.014 174.900 -0.021 0.000 1.291 34 G CA -0.787 44.297 45.100 -0.026 0.000 0.903 34 G HN 0.412 nan 8.290 nan 0.000 0.483 35 Q N -0.438 119.353 119.800 -0.015 0.000 2.375 35 Q HA 0.587 4.930 4.340 0.005 0.000 0.271 35 Q C -0.461 175.539 176.000 -0.000 0.000 1.074 35 Q CA -0.849 54.947 55.803 -0.011 0.000 0.808 35 Q CB 2.905 31.637 28.738 -0.010 0.000 1.327 35 Q HN 0.517 nan 8.270 nan 0.000 0.441 36 I N 2.119 122.693 120.570 0.007 0.000 2.517 36 I HA -0.078 4.096 4.170 0.005 0.000 0.285 36 I C 1.347 177.498 176.117 0.056 0.000 1.106 36 I CA 0.524 61.849 61.300 0.042 0.000 1.402 36 I CB 0.510 38.545 38.000 0.057 0.000 1.399 36 I HN 0.837 nan 8.210 nan 0.000 0.535 37 E N 4.290 124.520 120.200 0.050 0.000 2.102 37 E HA -0.034 4.319 4.350 0.005 0.000 0.190 37 E C 0.284 176.902 176.600 0.031 0.000 0.971 37 E CA 0.629 57.046 56.400 0.028 0.000 0.821 37 E CB 0.498 30.202 29.700 0.007 0.000 0.777 37 E HN 0.817 nan 8.360 nan 0.000 0.460 38 S N -1.654 114.081 115.700 0.058 0.000 2.655 38 S HA 0.549 5.022 4.470 0.005 0.000 0.266 38 S C -1.069 173.595 174.600 0.106 0.000 1.149 38 S CA -0.815 57.375 58.200 -0.018 0.000 0.818 38 S CB 1.354 64.488 63.200 -0.110 0.000 1.130 38 S HN 0.261 nan 8.310 nan 0.000 0.476 39 F N -1.170 118.761 119.950 -0.032 0.000 2.799 39 F HA 0.811 5.342 4.527 0.007 0.000 0.316 39 F C -1.602 174.177 175.800 -0.036 0.000 1.155 39 F CA -0.678 57.300 58.000 -0.036 0.000 0.916 39 F CB 0.184 39.165 39.000 -0.031 0.000 1.294 39 F HN 0.858 nan 8.300 nan 0.000 0.447 40 D N -0.486 120.006 120.400 0.154 0.000 2.989 40 D HA 0.209 4.852 4.640 0.005 0.000 0.284 40 D C 0.571 176.916 176.300 0.075 0.000 1.212 40 D CA -0.095 53.938 54.000 0.055 0.000 1.055 40 D CB 0.334 41.136 40.800 0.003 0.000 1.351 40 D HN 0.759 nan 8.370 nan 0.000 0.611 41 Q N -1.367 118.364 119.800 -0.114 0.000 2.291 41 Q HA -0.063 4.281 4.340 0.005 0.000 0.206 41 Q C 0.364 175.999 176.000 -0.609 0.000 0.976 41 Q CA 1.528 57.081 55.803 -0.417 0.000 0.875 41 Q CB -0.109 28.205 28.738 -0.707 0.000 0.927 41 Q HN 0.494 nan 8.270 nan 0.000 0.450 42 F N -1.099 118.908 119.950 0.095 0.000 2.789 42 F HA 0.210 4.738 4.527 0.001 0.000 0.320 42 F C 0.346 176.163 175.800 0.028 0.000 1.079 42 F CA -0.359 57.702 58.000 0.102 0.000 1.205 42 F CB 1.021 40.120 39.000 0.164 0.000 1.046 42 F HN -0.048 nan 8.300 nan 0.000 0.586 43 V N -1.333 118.651 119.914 0.116 0.000 3.102 43 V HA 0.681 4.804 4.120 0.005 0.000 0.312 43 V C -0.788 175.325 176.094 0.032 0.000 1.135 43 V CA -1.292 60.981 62.300 -0.044 0.000 1.022 43 V CB 2.889 34.571 31.823 -0.235 0.000 1.056 43 V HN -0.005 nan 8.190 nan 0.000 0.436 44 I N 2.597 123.163 120.570 -0.006 0.000 2.466 44 I HA 0.428 4.601 4.170 0.005 0.000 0.289 44 I C -1.187 174.937 176.117 0.011 0.000 1.026 44 I CA -0.709 60.628 61.300 0.061 0.000 1.078 44 I CB 1.984 40.002 38.000 0.030 0.000 1.249 44 I HN 0.591 nan 8.210 nan 0.000 0.429 45 L N 7.606 128.851 121.223 0.036 0.000 2.261 45 L HA 0.452 4.795 4.340 0.005 0.000 0.289 45 L C -0.910 175.967 176.870 0.012 0.000 1.059 45 L CA -0.104 54.737 54.840 0.002 0.000 0.816 45 L CB 0.870 42.926 42.059 -0.004 0.000 1.191 45 L HN 0.478 nan 8.230 nan 0.000 0.431 46 L N 6.269 127.489 121.223 -0.005 0.000 2.325 46 L HA 0.651 4.994 4.340 0.005 0.000 0.279 46 L C -0.637 176.228 176.870 -0.010 0.000 1.054 46 L CA -0.046 54.791 54.840 -0.006 0.000 0.804 46 L CB 1.036 43.086 42.059 -0.015 0.000 1.200 46 L HN 0.776 nan 8.230 nan 0.000 0.436 47 K N 3.363 123.757 120.400 -0.009 0.000 2.498 47 K HA 0.569 4.892 4.320 0.005 0.000 0.254 47 K C -1.013 175.579 176.600 -0.013 0.000 0.933 47 K CA -0.888 55.392 56.287 -0.011 0.000 0.806 47 K CB 2.062 34.557 32.500 -0.008 0.000 1.301 47 K HN 0.604 nan 8.250 nan 0.000 0.432 48 N N 0.439 119.131 118.700 -0.013 0.000 2.510 48 N HA -0.091 4.652 4.740 0.005 0.000 0.295 48 N C 0.629 176.131 175.510 -0.013 0.000 1.477 48 N CA 0.566 53.608 53.050 -0.014 0.000 1.649 48 N CB 0.133 38.609 38.487 -0.019 0.000 1.207 48 N HN 0.587 nan 8.380 nan 0.000 1.376 49 T N 0.741 115.287 114.554 -0.014 0.000 2.857 49 T HA 0.252 4.605 4.350 0.005 0.000 0.266 49 T C 0.304 174.998 174.700 -0.010 0.000 1.048 49 T CA 1.207 63.300 62.100 -0.012 0.000 1.139 49 T CB -0.109 68.751 68.868 -0.013 0.000 0.874 49 T HN 0.156 nan 8.240 nan 0.000 0.455 50 V N 0.965 120.872 119.914 -0.012 0.000 2.789 50 V HA 0.577 4.700 4.120 0.005 0.000 0.311 50 V C -0.353 175.734 176.094 -0.011 0.000 1.073 50 V CA -1.122 61.172 62.300 -0.010 0.000 0.921 50 V CB 1.835 33.653 31.823 -0.010 0.000 1.009 50 V HN 0.203 nan 8.190 nan 0.000 0.426 51 S N 3.229 118.923 115.700 -0.010 0.000 2.554 51 S HA 0.753 5.226 4.470 0.005 0.000 0.278 51 S C -0.714 173.878 174.600 -0.012 0.000 1.242 51 S CA -0.449 57.744 58.200 -0.011 0.000 1.051 51 S CB 0.751 63.945 63.200 -0.010 0.000 0.986 51 S HN 0.900 nan 8.310 nan 0.000 0.502 52 Q N 2.919 122.710 119.800 -0.016 0.000 2.527 52 Q HA 0.389 4.732 4.340 0.005 0.000 0.280 52 Q C -1.485 174.494 176.000 -0.035 0.000 0.977 52 Q CA -0.824 54.968 55.803 -0.020 0.000 0.837 52 Q CB 1.255 29.985 28.738 -0.014 0.000 1.454 52 Q HN 0.653 nan 8.270 nan 0.000 0.387 53 M N 2.553 122.121 119.600 -0.053 0.000 2.157 53 M HA 0.479 4.963 4.480 0.005 0.000 0.354 53 M C -1.655 174.564 176.300 -0.136 0.000 1.170 53 M CA -0.711 54.524 55.300 -0.108 0.000 1.060 53 M CB 1.349 33.860 32.600 -0.149 0.000 1.615 53 M HN 0.602 nan 8.290 nan 0.000 0.460 54 V N 5.977 125.806 119.914 -0.141 0.000 2.417 54 V HA 0.309 4.432 4.120 0.005 0.000 0.291 54 V C -0.945 175.036 176.094 -0.189 0.000 1.024 54 V CA -0.666 61.570 62.300 -0.106 0.000 0.861 54 V CB 1.182 32.980 31.823 -0.042 0.000 0.985 54 V HN 0.682 nan 8.190 nan 0.000 0.436 55 Y N 3.522 123.743 120.300 -0.133 0.000 2.377 55 Y HA 0.155 4.707 4.550 0.004 0.000 0.330 55 Y C 1.591 177.328 175.900 -0.272 0.000 1.108 55 Y CA 0.043 57.968 58.100 -0.291 0.000 1.308 55 Y CB 0.828 38.863 38.460 -0.707 0.000 1.216 55 Y HN 0.588 nan 8.280 nan 0.000 0.518 56 K N 1.480 121.879 120.400 -0.002 0.000 2.103 56 K HA -0.218 4.105 4.320 0.005 0.000 0.207 56 K C 1.833 178.482 176.600 0.083 0.000 1.048 56 K CA 1.655 57.970 56.287 0.047 0.000 0.930 56 K CB -0.217 32.339 32.500 0.093 0.000 0.716 56 K HN 0.852 nan 8.250 nan 0.000 0.444 57 H N -1.198 117.994 119.070 0.204 0.000 2.518 57 H HA 0.046 4.605 4.556 0.004 0.000 0.289 57 H C 1.379 176.769 175.328 0.103 0.000 1.051 57 H CA 0.901 57.030 56.048 0.135 0.000 1.280 57 H CB 0.055 29.883 29.762 0.109 0.000 1.380 57 H HN 0.145 nan 8.280 nan 0.000 0.566 58 A N 1.376 124.297 122.820 0.169 0.000 2.308 58 A HA 0.283 4.607 4.320 0.005 0.000 0.217 58 A C 0.995 178.647 177.584 0.114 0.000 1.216 58 A CA -0.419 51.729 52.037 0.186 0.000 0.864 58 A CB 0.086 19.178 19.000 0.154 0.000 0.902 58 A HN 0.245 nan 8.150 nan 0.000 0.499 59 I N 0.800 121.425 120.570 0.092 0.000 2.396 59 I HA 0.145 4.319 4.170 0.005 0.000 0.292 59 I C 1.520 177.688 176.117 0.084 0.000 0.999 59 I CA -0.018 61.331 61.300 0.081 0.000 1.310 59 I CB 1.955 39.991 38.000 0.060 0.000 1.404 59 I HN 0.317 nan 8.210 nan 0.000 0.496 60 S N 2.682 118.438 115.700 0.093 0.000 2.510 60 S HA 0.131 4.604 4.470 0.005 0.000 0.230 60 S C 0.700 175.334 174.600 0.058 0.000 1.066 60 S CA 0.382 58.624 58.200 0.070 0.000 0.941 60 S CB 0.262 63.503 63.200 0.069 0.000 0.829 60 S HN 0.753 nan 8.310 nan 0.000 0.530 61 T N -0.838 113.776 114.554 0.100 0.000 2.894 61 T HA 0.709 5.062 4.350 0.005 0.000 0.309 61 T C -1.397 173.400 174.700 0.161 0.000 1.208 61 T CA -0.757 61.397 62.100 0.089 0.000 1.016 61 T CB 1.884 70.768 68.868 0.027 0.000 1.192 61 T HN 0.097 nan 8.240 nan 0.000 0.491 62 V N 2.310 122.302 119.914 0.130 0.000 2.376 62 V HA 0.556 4.680 4.120 0.005 0.000 0.287 62 V C -0.538 175.666 176.094 0.183 0.000 1.015 62 V CA -0.689 61.705 62.300 0.157 0.000 0.834 62 V CB 1.478 33.394 31.823 0.154 0.000 1.001 62 V HN 0.900 nan 8.190 nan 0.000 0.428 63 V N 7.607 127.637 119.914 0.193 0.000 2.334 63 V HA 0.412 4.536 4.120 0.005 0.000 0.281 63 V C -2.373 173.794 176.094 0.121 0.000 1.016 63 V CA -1.993 60.410 62.300 0.170 0.000 0.832 63 V CB 1.710 33.661 31.823 0.213 0.000 0.999 63 V HN 0.680 nan 8.190 nan 0.000 0.439 64 P HA 0.180 nan 4.420 nan 0.000 0.274 64 P C 0.881 178.204 177.300 0.038 0.000 1.231 64 P CA -0.239 62.883 63.100 0.037 0.000 0.790 64 P CB 0.801 32.506 31.700 0.009 0.000 0.951 65 S N 1.918 117.628 115.700 0.017 0.000 2.453 65 S HA -0.043 4.430 4.470 0.005 0.000 0.231 65 S C 0.667 175.276 174.600 0.015 0.000 1.005 65 S CA 0.271 58.482 58.200 0.019 0.000 0.949 65 S CB -0.460 62.745 63.200 0.007 0.000 0.774 65 S HN 0.606 nan 8.310 nan 0.000 0.510 66 R N -0.230 120.275 120.500 0.008 0.000 2.739 66 R HA 0.663 5.007 4.340 0.005 0.000 0.271 66 R C -3.657 172.648 176.300 0.008 0.000 1.010 66 R CA -2.105 54.000 56.100 0.007 0.000 0.897 66 R CB -0.227 30.073 30.300 -0.000 0.000 1.236 66 R HN -0.097 nan 8.270 nan 0.000 0.466 67 P HA 0.063 nan 4.420 nan 0.000 0.267 67 P C -0.773 176.530 177.300 0.004 0.000 1.200 67 P CA -0.406 62.704 63.100 0.018 0.000 0.772 67 P CB 0.893 32.603 31.700 0.018 0.000 0.855 68 V N 0.211 120.130 119.914 0.008 0.000 3.130 68 V HA 0.557 4.680 4.120 0.005 0.000 0.310 68 V C -0.247 175.853 176.094 0.010 0.000 1.158 68 V CA -1.535 60.756 62.300 -0.016 0.000 1.029 68 V CB 2.068 33.844 31.823 -0.080 0.000 1.057 68 V HN 0.359 nan 8.190 nan 0.000 0.436 69 R N 1.775 122.275 120.500 -0.000 0.000 2.404 69 R HA 0.401 4.744 4.340 0.005 0.000 0.315 69 R C -0.620 175.708 176.300 0.046 0.000 1.032 69 R CA -0.175 55.936 56.100 0.018 0.000 0.992 69 R CB -0.169 30.136 30.300 0.008 0.000 0.959 69 R HN 0.774 nan 8.270 nan 0.000 0.428 70 L N 6.697 127.965 121.223 0.076 0.000 2.395 70 L HA 0.386 4.729 4.340 0.005 0.000 0.269 70 L C -1.434 175.490 176.870 0.090 0.000 1.133 70 L CA -2.106 52.810 54.840 0.127 0.000 0.812 70 L CB 0.613 42.737 42.059 0.108 0.000 1.125 70 L HN 0.588 nan 8.230 nan 0.000 0.452 71 P HA 0.000 nan 4.420 nan 0.000 0.216 71 P CA 0.000 63.141 63.100 0.069 0.000 0.800 71 P CB 0.000 31.749 31.700 0.081 0.000 0.726