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 3hfo_1_C DATA FIRST_RESID 5 DATA SEQUENCE DSGLPSVRQV QLLIKDQTPV EIKLLTGDSL FGTIRWQDTD GLGLVDDSER DATA SEQUENCE STIVRLAAIA YITPRR 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.302 176.300 0.003 0.000 2.045 5 D CA 0.000 54.002 54.000 0.002 0.000 0.868 5 D CB 0.000 40.801 40.800 0.003 0.000 0.688 6 S N 1.320 117.022 115.700 0.003 0.000 2.383 6 S HA 0.556 5.028 4.470 0.004 0.000 0.196 6 S C 0.127 174.730 174.600 0.005 0.000 1.364 6 S CA -0.445 57.758 58.200 0.004 0.000 1.212 6 S CB 0.459 63.661 63.200 0.004 0.000 1.171 6 S HN 0.485 nan 8.310 nan 0.000 0.456 7 G N 1.620 110.423 108.800 0.005 0.000 2.562 7 G HA2 0.533 4.495 3.960 0.004 0.000 0.275 7 G HA3 0.533 4.495 3.960 0.004 0.000 0.275 7 G C 0.329 175.233 174.900 0.007 0.000 1.196 7 G CA -0.773 44.330 45.100 0.006 0.000 0.908 7 G HN 1.117 nan 8.290 nan 0.000 0.524 8 L N -1.070 120.158 121.223 0.008 0.000 3.678 8 L HA -0.162 4.181 4.340 0.004 0.000 0.425 8 L C -1.023 175.852 176.870 0.010 0.000 1.240 8 L CA 0.100 54.946 54.840 0.010 0.000 0.876 8 L CB -1.255 40.811 42.059 0.012 0.000 1.766 8 L HN 0.481 nan 8.230 nan 0.000 0.917 9 P HA -0.185 nan 4.420 nan 0.000 0.218 9 P C 1.620 178.925 177.300 0.009 0.000 1.149 9 P CA 1.813 64.917 63.100 0.007 0.000 0.817 9 P CB 0.135 31.838 31.700 0.005 0.000 0.785 10 S N -0.041 115.664 115.700 0.009 0.000 2.359 10 S HA -0.124 4.348 4.470 0.004 0.000 0.224 10 S C 2.165 176.772 174.600 0.011 0.000 1.035 10 S CA 1.529 59.735 58.200 0.010 0.000 1.018 10 S CB -1.865 61.342 63.200 0.011 0.000 0.876 10 S HN -0.024 nan 8.310 nan 0.000 0.448 11 V N 2.580 122.503 119.914 0.014 0.000 2.295 11 V HA -0.162 3.961 4.120 0.004 0.000 0.246 11 V C 2.987 179.091 176.094 0.018 0.000 1.049 11 V CA 2.196 64.508 62.300 0.019 0.000 1.024 11 V CB -0.791 31.045 31.823 0.022 0.000 0.648 11 V HN 0.471 nan 8.190 nan 0.000 0.447 12 R N -0.732 119.777 120.500 0.015 0.000 2.115 12 R HA -0.139 4.203 4.340 0.004 0.000 0.230 12 R C 2.410 178.717 176.300 0.012 0.000 1.111 12 R CA 1.009 57.117 56.100 0.014 0.000 0.976 12 R CB -0.323 29.984 30.300 0.012 0.000 0.870 12 R HN 0.411 nan 8.270 nan 0.000 0.445 13 Q N 0.815 120.621 119.800 0.010 0.000 2.119 13 Q HA -0.078 4.264 4.340 0.004 0.000 0.201 13 Q C 2.048 178.052 176.000 0.006 0.000 0.972 13 Q CA 1.342 57.149 55.803 0.008 0.000 0.847 13 Q CB 0.063 28.805 28.738 0.007 0.000 0.903 13 Q HN 0.176 nan 8.270 nan 0.000 0.433 14 V N 0.994 120.912 119.914 0.006 0.000 2.427 14 V HA -0.245 3.878 4.120 0.004 0.000 0.248 14 V C 2.404 178.502 176.094 0.006 0.000 1.051 14 V CA 1.657 63.957 62.300 0.000 0.000 1.048 14 V CB -0.500 31.320 31.823 -0.004 0.000 0.666 14 V HN 0.387 nan 8.190 nan 0.000 0.456 15 Q N -0.384 119.425 119.800 0.016 0.000 2.112 15 Q HA -0.223 4.120 4.340 0.004 0.000 0.206 15 Q C 2.298 178.308 176.000 0.018 0.000 0.987 15 Q CA 1.748 57.564 55.803 0.022 0.000 0.858 15 Q CB -0.266 28.487 28.738 0.024 0.000 0.905 15 Q HN 0.558 nan 8.270 nan 0.000 0.420 16 L N 0.084 121.315 121.223 0.013 0.000 2.093 16 L HA -0.199 4.144 4.340 0.004 0.000 0.208 16 L C 2.273 179.148 176.870 0.009 0.000 1.085 16 L CA 0.828 55.675 54.840 0.011 0.000 0.755 16 L CB -0.389 41.675 42.059 0.009 0.000 0.904 16 L HN 0.280 nan 8.230 nan 0.000 0.435 17 L N -0.441 120.785 121.223 0.005 0.000 2.083 17 L HA -0.232 4.110 4.340 0.004 0.000 0.209 17 L C 2.465 179.335 176.870 -0.000 0.000 1.083 17 L CA 1.307 56.147 54.840 0.001 0.000 0.752 17 L CB -0.394 41.660 42.059 -0.007 0.000 0.899 17 L HN 0.217 nan 8.230 nan 0.000 0.433 18 I N -0.251 120.320 120.570 0.002 0.000 2.202 18 I HA -0.289 3.883 4.170 0.004 0.000 0.242 18 I C 2.558 178.686 176.117 0.018 0.000 1.091 18 I CA 1.400 62.705 61.300 0.009 0.000 1.368 18 I CB -0.282 37.733 38.000 0.024 0.000 1.058 18 I HN 0.179 nan 8.210 nan 0.000 0.410 19 K N 0.529 120.941 120.400 0.019 0.000 2.032 19 K HA -0.196 4.126 4.320 0.004 0.000 0.209 19 K C 1.382 177.992 176.600 0.016 0.000 1.048 19 K CA 1.632 57.931 56.287 0.020 0.000 0.927 19 K CB -0.162 32.349 32.500 0.018 0.000 0.712 19 K HN 0.274 nan 8.250 nan 0.000 0.441 20 D N 0.484 120.892 120.400 0.013 0.000 2.349 20 D HA -0.033 4.609 4.640 0.004 0.000 0.215 20 D C -0.228 176.079 176.300 0.011 0.000 1.016 20 D CA 0.332 54.339 54.000 0.011 0.000 0.870 20 D CB 0.270 41.076 40.800 0.010 0.000 0.917 20 D HN 0.139 nan 8.370 nan 0.000 0.524 21 Q N -0.056 119.750 119.800 0.010 0.000 2.463 21 Q HA -0.138 4.205 4.340 0.004 0.000 0.299 21 Q C -0.647 175.358 176.000 0.009 0.000 1.353 21 Q CA 0.445 56.254 55.803 0.009 0.000 0.828 21 Q CB -2.388 26.357 28.738 0.012 0.000 1.157 21 Q HN 0.129 nan 8.270 nan 0.000 0.436 22 T N 2.156 116.714 114.554 0.007 0.000 2.779 22 T HA 0.321 4.673 4.350 0.004 0.000 0.296 22 T C -2.153 172.555 174.700 0.014 0.000 0.938 22 T CA -1.045 61.062 62.100 0.011 0.000 1.119 22 T CB 0.741 69.615 68.868 0.011 0.000 0.891 22 T HN 0.029 nan 8.240 nan 0.000 0.526 23 P HA 0.196 nan 4.420 nan 0.000 0.267 23 P C -0.538 176.792 177.300 0.050 0.000 1.205 23 P CA -0.300 62.824 63.100 0.039 0.000 0.765 23 P CB 0.402 32.130 31.700 0.047 0.000 0.828 24 V N 0.228 120.170 119.914 0.047 0.000 3.074 24 V HA 0.614 4.736 4.120 0.004 0.000 0.314 24 V C -0.424 175.688 176.094 0.030 0.000 1.117 24 V CA -1.177 61.143 62.300 0.033 0.000 1.014 24 V CB 2.187 34.001 31.823 -0.015 0.000 1.057 24 V HN 0.438 nan 8.190 nan 0.000 0.438 25 E N 1.396 121.585 120.200 -0.019 0.000 2.179 25 E HA 0.611 4.964 4.350 0.004 0.000 0.275 25 E C -1.350 175.087 176.600 -0.271 0.000 0.945 25 E CA -0.828 55.412 56.400 -0.267 0.000 0.792 25 E CB 1.732 31.355 29.700 -0.128 0.000 1.125 25 E HN 0.764 nan 8.360 nan 0.000 0.397 26 I N 4.481 124.796 120.570 -0.423 0.000 2.390 26 I HA 0.212 4.385 4.170 0.004 0.000 0.283 26 I C -0.370 175.462 176.117 -0.475 0.000 1.016 26 I CA -0.963 60.121 61.300 -0.360 0.000 1.151 26 I CB 1.289 39.124 38.000 -0.274 0.000 1.293 26 I HN 0.340 nan 8.210 nan 0.000 0.458 27 K N 7.475 127.480 120.400 -0.659 0.000 2.297 27 K HA 0.504 4.826 4.320 0.004 0.000 0.286 27 K C -0.983 175.337 176.600 -0.467 0.000 1.053 27 K CA -0.023 55.847 56.287 -0.695 0.000 0.940 27 K CB 0.603 32.300 32.500 -1.339 0.000 1.019 27 K HN 0.501 nan 8.250 nan 0.000 0.475 28 L N 4.958 126.002 121.223 -0.298 0.000 2.387 28 L HA 0.327 4.670 4.340 0.004 0.000 0.266 28 L C 1.201 177.986 176.870 -0.142 0.000 1.059 28 L CA -0.809 53.915 54.840 -0.193 0.000 0.801 28 L CB 0.694 42.667 42.059 -0.143 0.000 1.223 28 L HN 0.613 nan 8.230 nan 0.000 0.456 29 L N 0.195 121.361 121.223 -0.095 0.000 2.456 29 L HA -0.119 4.223 4.340 0.004 0.000 0.224 29 L C 2.290 179.133 176.870 -0.046 0.000 1.148 29 L CA 0.983 55.788 54.840 -0.059 0.000 0.825 29 L CB -0.522 41.513 42.059 -0.040 0.000 0.937 29 L HN 0.916 nan 8.230 nan 0.000 0.450 30 T N -4.179 110.343 114.554 -0.053 0.000 3.072 30 T HA 0.073 4.425 4.350 0.004 0.000 0.266 30 T C 1.583 176.261 174.700 -0.035 0.000 1.127 30 T CA 0.702 62.779 62.100 -0.038 0.000 1.107 30 T CB 0.216 69.061 68.868 -0.039 0.000 0.910 30 T HN 0.467 nan 8.240 nan 0.000 0.513 31 G N 1.046 109.815 108.800 -0.051 0.000 2.194 31 G HA2 -0.180 3.783 3.960 0.004 0.000 0.236 31 G HA3 -0.180 3.783 3.960 0.004 0.000 0.236 31 G C -0.333 174.538 174.900 -0.048 0.000 0.987 31 G CA 0.025 45.100 45.100 -0.040 0.000 0.635 31 G HN 0.605 nan 8.290 nan 0.000 0.520 32 D N 0.723 121.086 120.400 -0.061 0.000 2.253 32 D HA 0.635 5.278 4.640 0.004 0.000 0.249 32 D C 0.083 176.309 176.300 -0.124 0.000 1.049 32 D CA 0.142 54.108 54.000 -0.056 0.000 0.929 32 D CB 1.596 42.374 40.800 -0.037 0.000 1.176 32 D HN 0.119 nan 8.370 nan 0.000 0.437 33 S N 0.177 115.801 115.700 -0.127 0.000 2.578 33 S HA 0.595 5.067 4.470 0.004 0.000 0.301 33 S C -0.023 174.366 174.600 -0.351 0.000 1.091 33 S CA -0.729 57.275 58.200 -0.327 0.000 1.032 33 S CB 1.217 64.140 63.200 -0.462 0.000 1.064 33 S HN 0.214 nan 8.310 nan 0.000 0.508 34 L N 1.773 122.691 121.223 -0.510 0.000 2.322 34 L HA 0.686 5.029 4.340 0.004 0.000 0.269 34 L C -1.427 175.028 176.870 -0.692 0.000 1.012 34 L CA -0.687 53.930 54.840 -0.371 0.000 0.815 34 L CB 1.125 43.059 42.059 -0.208 0.000 1.295 34 L HN 0.559 nan 8.230 nan 0.000 0.438 35 F N -0.005 119.917 119.950 -0.046 0.000 2.547 35 F HA 0.809 5.340 4.527 0.007 0.000 0.316 35 F C 0.545 176.321 175.800 -0.039 0.000 1.121 35 F CA -0.395 57.583 58.000 -0.037 0.000 0.911 35 F CB 2.215 41.200 39.000 -0.025 0.000 1.179 35 F HN 0.551 nan 8.300 nan 0.000 0.443 36 G N 0.626 109.487 108.800 0.100 0.000 2.356 36 G HA2 0.486 4.449 3.960 0.004 0.000 0.281 36 G HA3 0.486 4.449 3.960 0.004 0.000 0.281 36 G C -1.504 173.403 174.900 0.012 0.000 1.246 36 G CA -0.396 44.731 45.100 0.046 0.000 0.889 36 G HN 0.714 nan 8.290 nan 0.000 0.486 37 T N -1.253 113.292 114.554 -0.015 0.000 2.876 37 T HA 0.718 5.070 4.350 0.004 0.000 0.289 37 T C -0.215 174.444 174.700 -0.068 0.000 1.014 37 T CA -0.580 61.503 62.100 -0.027 0.000 0.986 37 T CB 1.624 70.487 68.868 -0.008 0.000 1.021 37 T HN 0.603 nan 8.240 nan 0.000 0.458 38 I N 3.202 123.722 120.570 -0.083 0.000 2.441 38 I HA 0.326 4.498 4.170 0.004 0.000 0.287 38 I C 1.393 177.442 176.117 -0.112 0.000 1.049 38 I CA -0.844 60.370 61.300 -0.144 0.000 1.381 38 I CB 0.937 38.857 38.000 -0.132 0.000 1.409 38 I HN 0.564 nan 8.210 nan 0.000 0.523 39 R N 5.712 126.105 120.500 -0.178 0.000 2.250 39 R HA 0.197 4.540 4.340 0.004 0.000 0.194 39 R C -0.462 175.907 176.300 0.115 0.000 0.927 39 R CA 0.526 56.611 56.100 -0.025 0.000 1.052 39 R CB 0.622 30.954 30.300 0.052 0.000 1.055 39 R HN 0.793 nan 8.270 nan 0.000 0.537 40 W N 0.725 122.025 121.300 -0.000 0.000 3.066 40 W HA 0.425 5.084 4.660 -0.001 0.000 0.330 40 W C -1.583 174.935 176.519 -0.003 0.000 1.253 40 W CA -0.979 56.366 57.345 -0.001 0.000 1.187 40 W CB 0.386 29.846 29.460 -0.001 0.000 1.434 40 W HN -0.172 nan 8.180 nan 0.000 0.572 41 Q N 1.150 121.202 119.800 0.419 0.000 2.456 41 Q HA 0.659 5.001 4.340 0.004 0.000 0.284 41 Q C -1.454 174.771 176.000 0.374 0.000 1.061 41 Q CA -0.699 55.285 55.803 0.302 0.000 0.799 41 Q CB 3.342 32.138 28.738 0.097 0.000 1.445 41 Q HN 0.434 nan 8.270 nan 0.000 0.411 42 D N -0.382 120.202 120.400 0.307 0.000 2.958 42 D HA 0.253 4.896 4.640 0.004 0.000 0.306 42 D C 0.139 176.510 176.300 0.118 0.000 1.226 42 D CA -0.335 53.773 54.000 0.180 0.000 1.032 42 D CB 0.223 41.108 40.800 0.142 0.000 1.400 42 D HN 0.416 nan 8.370 nan 0.000 0.587 43 T N -0.815 113.787 114.554 0.080 0.000 2.915 43 T HA -0.012 4.340 4.350 0.004 0.000 0.269 43 T C 0.247 174.980 174.700 0.055 0.000 1.071 43 T CA 1.396 63.529 62.100 0.055 0.000 1.132 43 T CB -0.212 68.679 68.868 0.037 0.000 0.878 43 T HN 0.363 nan 8.240 nan 0.000 0.479 44 D N -0.235 120.211 120.400 0.076 0.000 2.454 44 D HA 0.291 4.933 4.640 0.004 0.000 0.214 44 D C 0.901 177.250 176.300 0.081 0.000 1.088 44 D CA 0.284 54.325 54.000 0.067 0.000 0.855 44 D CB 1.045 41.883 40.800 0.063 0.000 1.025 44 D HN 0.438 nan 8.370 nan 0.000 0.502 45 G N 0.382 109.263 108.800 0.135 0.000 2.649 45 G HA2 0.552 4.514 3.960 0.004 0.000 0.290 45 G HA3 0.552 4.514 3.960 0.004 0.000 0.290 45 G C -1.835 173.100 174.900 0.059 0.000 1.426 45 G CA -0.676 44.493 45.100 0.114 0.000 0.794 45 G HN 0.050 nan 8.290 nan 0.000 0.483 46 L N -2.219 118.866 121.223 -0.231 0.000 2.359 46 L HA 0.988 5.331 4.340 0.004 0.000 0.256 46 L C 0.033 176.155 176.870 -1.247 0.000 1.026 46 L CA -1.201 53.230 54.840 -0.682 0.000 0.828 46 L CB 1.691 43.521 42.059 -0.381 0.000 1.406 46 L HN 0.921 nan 8.230 nan 0.000 0.413 47 G N 1.185 108.772 108.800 -2.022 0.000 2.370 47 G HA2 0.607 4.569 3.960 0.004 0.000 0.317 47 G HA3 0.607 4.569 3.960 0.004 0.000 0.317 47 G C -1.582 172.890 174.900 -0.714 0.000 1.162 47 G CA -0.399 43.792 45.100 -1.514 0.000 0.922 47 G HN 0.714 nan 8.290 nan 0.000 0.454 48 L N 4.180 125.176 121.223 -0.378 0.000 2.313 48 L HA 0.714 5.056 4.340 0.004 0.000 0.283 48 L C 0.019 176.818 176.870 -0.119 0.000 1.013 48 L CA -0.886 53.823 54.840 -0.220 0.000 0.816 48 L CB 2.000 43.953 42.059 -0.177 0.000 1.236 48 L HN 0.483 nan 8.230 nan 0.000 0.419 49 V N 1.722 121.591 119.914 -0.076 0.000 2.581 49 V HA 0.736 4.858 4.120 0.004 0.000 0.303 49 V C -0.381 175.710 176.094 -0.006 0.000 1.041 49 V CA -0.633 61.652 62.300 -0.024 0.000 0.907 49 V CB 1.538 33.360 31.823 -0.002 0.000 0.994 49 V HN 0.843 nan 8.190 nan 0.000 0.442 50 D N 1.879 122.284 120.400 0.009 0.000 2.478 50 D HA 0.176 4.819 4.640 0.004 0.000 0.274 50 D C 0.675 176.985 176.300 0.018 0.000 1.234 50 D CA -0.308 53.705 54.000 0.021 0.000 1.069 50 D CB 0.376 41.191 40.800 0.026 0.000 1.113 50 D HN 0.540 nan 8.370 nan 0.000 0.571 51 D N -1.056 119.355 120.400 0.018 0.000 2.265 51 D HA -0.095 4.548 4.640 0.004 0.000 0.208 51 D C 0.216 176.523 176.300 0.012 0.000 0.977 51 D CA 1.146 55.154 54.000 0.013 0.000 0.871 51 D CB 0.028 40.832 40.800 0.007 0.000 0.925 51 D HN 0.236 nan 8.370 nan 0.000 0.485 52 S N -0.165 115.543 115.700 0.013 0.000 2.558 52 S HA 0.182 4.654 4.470 0.004 0.000 0.238 52 S C 0.140 174.750 174.600 0.016 0.000 1.183 52 S CA -0.454 57.754 58.200 0.013 0.000 1.185 52 S CB 1.059 64.266 63.200 0.010 0.000 1.003 52 S HN 0.111 nan 8.310 nan 0.000 0.478 53 E N 1.180 121.392 120.200 0.019 0.000 3.496 53 E HA -0.237 4.116 4.350 0.004 0.000 0.300 53 E C 0.217 176.834 176.600 0.028 0.000 0.877 53 E CA 0.635 57.050 56.400 0.025 0.000 1.050 53 E CB -0.775 28.940 29.700 0.026 0.000 1.532 53 E HN 0.773 nan 8.360 nan 0.000 0.447 54 R N 0.467 120.982 120.500 0.024 0.000 2.298 54 R HA 0.456 4.799 4.340 0.004 0.000 0.310 54 R C -0.356 175.960 176.300 0.026 0.000 1.068 54 R CA -0.198 55.917 56.100 0.026 0.000 0.957 54 R CB 1.736 32.048 30.300 0.020 0.000 1.003 54 R HN -0.031 nan 8.270 nan 0.000 0.454 55 S N 2.476 118.200 115.700 0.040 0.000 2.429 55 S HA 0.238 4.710 4.470 0.004 0.000 0.302 55 S C -0.661 173.961 174.600 0.036 0.000 1.115 55 S CA -0.481 57.746 58.200 0.045 0.000 1.095 55 S CB 1.145 64.409 63.200 0.108 0.000 0.987 55 S HN 0.670 nan 8.310 nan 0.000 0.474 56 T N 5.932 120.481 114.554 -0.008 0.000 2.794 56 T HA 0.463 4.815 4.350 0.004 0.000 0.280 56 T C -0.116 174.556 174.700 -0.046 0.000 0.987 56 T CA -0.388 61.702 62.100 -0.017 0.000 0.993 56 T CB 0.592 69.435 68.868 -0.041 0.000 0.939 56 T HN 0.593 nan 8.240 nan 0.000 0.449 57 I N 3.463 124.039 120.570 0.010 0.000 2.312 57 I HA 0.291 4.464 4.170 0.004 0.000 0.291 57 I C -0.261 175.836 176.117 -0.034 0.000 1.031 57 I CA -0.671 60.640 61.300 0.019 0.000 1.293 57 I CB 0.903 38.995 38.000 0.153 0.000 1.403 57 I HN 0.231 nan 8.210 nan 0.000 0.484 58 V N 7.160 127.009 119.914 -0.108 0.000 2.370 58 V HA 0.360 4.482 4.120 0.004 0.000 0.279 58 V C 0.485 176.542 176.094 -0.063 0.000 1.029 58 V CA -0.815 61.427 62.300 -0.096 0.000 0.870 58 V CB 1.241 32.978 31.823 -0.143 0.000 0.984 58 V HN 0.659 nan 8.190 nan 0.000 0.451 59 R N 3.622 124.102 120.500 -0.033 0.000 2.389 59 R HA 0.314 4.656 4.340 0.004 0.000 0.295 59 R C 1.008 177.292 176.300 -0.027 0.000 1.075 59 R CA -0.370 55.724 56.100 -0.011 0.000 1.005 59 R CB 0.790 31.090 30.300 -0.001 0.000 0.987 59 R HN 0.663 nan 8.270 nan 0.000 0.452 60 L N 2.261 123.476 121.223 -0.014 0.000 2.083 60 L HA -0.188 4.154 4.340 0.004 0.000 0.209 60 L C 2.341 179.199 176.870 -0.020 0.000 1.083 60 L CA 1.408 56.235 54.840 -0.022 0.000 0.752 60 L CB -0.473 41.584 42.059 -0.004 0.000 0.899 60 L HN 0.783 nan 8.230 nan 0.000 0.433 61 A N 0.040 122.854 122.820 -0.011 0.000 2.125 61 A HA -0.043 4.279 4.320 0.004 0.000 0.219 61 A C 2.289 179.861 177.584 -0.021 0.000 1.156 61 A CA 1.506 53.537 52.037 -0.010 0.000 0.671 61 A CB -0.423 18.575 19.000 -0.004 0.000 0.794 61 A HN 0.404 nan 8.150 nan 0.000 0.459 62 A N -0.887 121.914 122.820 -0.032 0.000 2.275 62 A HA 0.442 4.765 4.320 0.004 0.000 0.212 62 A C 0.685 178.228 177.584 -0.068 0.000 1.201 62 A CA -0.186 51.825 52.037 -0.044 0.000 0.843 62 A CB -0.191 18.782 19.000 -0.045 0.000 0.873 62 A HN 0.415 nan 8.150 nan 0.000 0.492 63 I N -0.160 120.368 120.570 -0.069 0.000 2.365 63 I HA 0.287 4.459 4.170 0.004 0.000 0.291 63 I C 1.396 177.466 176.117 -0.079 0.000 1.004 63 I CA -0.371 60.870 61.300 -0.099 0.000 1.311 63 I CB 1.778 39.723 38.000 -0.092 0.000 1.401 63 I HN 0.204 nan 8.210 nan 0.000 0.491 64 A N 6.801 129.544 122.820 -0.128 0.000 1.871 64 A HA 0.108 4.430 4.320 0.004 0.000 0.211 64 A C 0.242 177.857 177.584 0.053 0.000 1.207 64 A CA 1.144 53.150 52.037 -0.051 0.000 0.620 64 A CB 0.093 19.047 19.000 -0.076 0.000 0.860 64 A HN 0.752 nan 8.150 nan 0.000 0.450 65 Y N -3.378 116.891 120.300 -0.053 0.000 2.656 65 Y HA 0.753 5.304 4.550 0.003 0.000 0.334 65 Y C -1.226 174.633 175.900 -0.069 0.000 1.179 65 Y CA -2.039 56.031 58.100 -0.051 0.000 1.050 65 Y CB 0.657 39.093 38.460 -0.040 0.000 1.308 65 Y HN -0.000 nan 8.280 nan 0.000 0.456 66 I N 1.861 122.540 120.570 0.181 0.000 2.436 66 I HA 0.617 4.789 4.170 0.004 0.000 0.289 66 I C -0.642 175.562 176.117 0.144 0.000 1.010 66 I CA -0.649 60.698 61.300 0.078 0.000 1.098 66 I CB 2.293 40.297 38.000 0.007 0.000 1.266 66 I HN 0.822 nan 8.210 nan 0.000 0.434 67 T N 6.246 120.877 114.554 0.127 0.000 2.923 67 T HA 0.483 4.836 4.350 0.004 0.000 0.311 67 T C -2.806 171.933 174.700 0.066 0.000 1.183 67 T CA -1.679 60.480 62.100 0.099 0.000 1.020 67 T CB 2.117 71.062 68.868 0.128 0.000 1.165 67 T HN 0.123 nan 8.240 nan 0.000 0.482 68 P HA 0.227 nan 4.420 nan 0.000 0.269 68 P C -0.750 176.593 177.300 0.071 0.000 1.209 68 P CA -0.308 62.821 63.100 0.048 0.000 0.776 68 P CB 0.376 32.096 31.700 0.033 0.000 0.876 69 R N 3.361 123.914 120.500 0.088 0.000 2.389 69 R HA 0.291 4.634 4.340 0.004 0.000 0.295 69 R C 0.121 176.460 176.300 0.066 0.000 1.075 69 R CA 0.001 56.167 56.100 0.111 0.000 1.005 69 R CB 0.343 30.735 30.300 0.153 0.000 0.987 69 R HN 0.504 nan 8.270 nan 0.000 0.452 70 R N 0.000 120.534 120.500 0.057 0.000 2.786 70 R HA 0.000 4.343 4.340 0.004 0.000 0.208 70 R CA 0.000 56.120 56.100 0.034 0.000 0.921 70 R CB 0.000 30.317 30.300 0.029 0.000 0.687 70 R HN 0.000 nan 8.270 nan 0.000 0.535