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 3m4g_1_K DATA FIRST_RESID 4 DATA SEQUENCE GHSLQDPYLN TLRKERVPVS IYLVNGIKLQ GQIESFDQFV ILLKNTVSQM DATA SEQUENCE VYKAAISTVV PSRPVRLP 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 4 G C 0.000 175.007 174.900 0.179 0.000 0.946 4 G CA 0.000 45.177 45.100 0.129 0.000 0.502 5 H N 1.356 120.421 119.070 -0.009 0.000 2.517 5 H HA 0.138 4.694 4.556 0.000 0.000 0.282 5 H C 2.507 177.834 175.328 -0.002 0.000 1.023 5 H CA 0.607 56.649 56.048 -0.010 0.000 1.169 5 H CB 0.544 30.309 29.762 0.005 0.000 1.454 5 H HN 0.392 nan 8.280 nan 0.000 0.556 6 S N 0.672 116.435 115.700 0.106 0.000 2.423 6 S HA -0.183 4.287 4.470 0.000 0.000 0.238 6 S C 1.891 176.519 174.600 0.048 0.000 1.028 6 S CA 1.160 59.400 58.200 0.066 0.000 1.000 6 S CB -0.165 63.060 63.200 0.042 0.000 0.797 6 S HN 0.305 nan 8.310 nan 0.000 0.487 7 L N 0.657 121.892 121.223 0.019 0.000 2.349 7 L HA 0.324 4.664 4.340 0.000 0.000 0.200 7 L C 2.674 179.545 176.870 0.000 0.000 1.064 7 L CA 1.380 56.219 54.840 -0.001 0.000 0.821 7 L CB -0.955 41.069 42.059 -0.058 0.000 1.027 7 L HN 0.373 nan 8.230 nan 0.000 0.476 8 Q N -0.371 119.393 119.800 -0.059 0.000 2.061 8 Q HA -0.254 4.086 4.340 0.000 0.000 0.204 8 Q C 1.578 177.539 176.000 -0.065 0.000 0.984 8 Q CA 2.398 58.136 55.803 -0.108 0.000 0.846 8 Q CB -0.050 28.544 28.738 -0.239 0.000 0.902 8 Q HN 0.519 nan 8.270 nan 0.000 0.421 9 D N 0.021 120.441 120.400 0.034 0.000 2.078 9 D HA -0.112 4.528 4.640 0.000 0.000 0.193 9 D C -0.864 175.498 176.300 0.103 0.000 0.990 9 D CA 1.510 55.574 54.000 0.107 0.000 0.827 9 D CB -1.249 39.697 40.800 0.243 0.000 0.975 9 D HN 0.358 nan 8.370 nan 0.000 0.451 10 P HA -0.105 nan 4.420 nan 0.000 0.219 10 P C 1.198 178.545 177.300 0.078 0.000 1.150 10 P CA 0.860 64.017 63.100 0.095 0.000 0.814 10 P CB -0.055 31.696 31.700 0.085 0.000 0.787 11 Y N 0.500 120.772 120.300 -0.045 0.000 2.089 11 Y HA -0.184 4.366 4.550 0.000 0.000 0.282 11 Y C 2.153 177.994 175.900 -0.097 0.000 1.139 11 Y CA 1.609 59.669 58.100 -0.066 0.000 1.123 11 Y CB -1.006 37.405 38.460 -0.082 0.000 0.980 11 Y HN -0.244 nan 8.280 nan 0.000 0.493 12 L N -0.043 121.150 121.223 -0.050 0.000 2.046 12 L HA -0.280 4.060 4.340 0.000 0.000 0.208 12 L C 2.281 179.106 176.870 -0.074 0.000 1.077 12 L CA 1.369 56.058 54.840 -0.252 0.000 0.747 12 L CB -0.743 40.798 42.059 -0.864 0.000 0.896 12 L HN 0.304 nan 8.230 nan 0.000 0.432 13 N N -0.311 118.431 118.700 0.072 0.000 2.069 13 N HA -0.164 4.576 4.740 0.000 0.000 0.191 13 N C 1.814 177.365 175.510 0.068 0.000 1.031 13 N CA 2.036 55.210 53.050 0.206 0.000 0.852 13 N CB -0.346 38.259 38.487 0.196 0.000 1.018 13 N HN 0.283 nan 8.380 nan 0.000 0.423 14 T N 1.436 115.980 114.554 -0.016 0.000 2.777 14 T HA -0.052 4.298 4.350 0.000 0.000 0.266 14 T C 1.956 176.598 174.700 -0.096 0.000 1.040 14 T CA 0.545 62.606 62.100 -0.064 0.000 1.141 14 T CB -0.170 68.632 68.868 -0.110 0.000 0.868 14 T HN 0.027 nan 8.240 nan 0.000 0.444 15 L N 0.943 122.073 121.223 -0.156 0.000 2.083 15 L HA 0.016 4.356 4.340 0.000 0.000 0.209 15 L C 2.527 179.369 176.870 -0.047 0.000 1.083 15 L CA 1.545 56.302 54.840 -0.138 0.000 0.752 15 L CB -0.722 41.229 42.059 -0.180 0.000 0.899 15 L HN 0.163 nan 8.230 nan 0.000 0.433 16 R N -0.140 120.363 120.500 0.006 0.000 2.061 16 R HA -0.155 4.185 4.340 0.000 0.000 0.230 16 R C 2.307 178.621 176.300 0.023 0.000 1.140 16 R CA 1.440 57.569 56.100 0.048 0.000 0.940 16 R CB -0.078 30.301 30.300 0.131 0.000 0.839 16 R HN 0.230 nan 8.270 nan 0.000 0.429 17 K N 0.455 120.867 120.400 0.021 0.000 2.020 17 K HA -0.176 4.144 4.320 0.000 0.000 0.212 17 K C 1.663 178.259 176.600 -0.005 0.000 1.050 17 K CA 2.101 58.393 56.287 0.008 0.000 0.929 17 K CB -0.092 32.413 32.500 0.008 0.000 0.714 17 K HN 0.365 nan 8.250 nan 0.000 0.443 18 E N 0.559 120.749 120.200 -0.018 0.000 2.463 18 E HA 0.034 4.384 4.350 0.000 0.000 0.191 18 E C -0.597 175.990 176.600 -0.022 0.000 1.083 18 E CA -0.154 56.233 56.400 -0.022 0.000 0.872 18 E CB 0.090 29.770 29.700 -0.033 0.000 0.966 18 E HN 0.157 nan 8.360 nan 0.000 0.491 19 R N -0.009 120.481 120.500 -0.017 0.000 3.405 19 R HA -0.165 4.175 4.340 0.000 0.000 0.258 19 R C -0.612 175.676 176.300 -0.020 0.000 1.030 19 R CA 0.139 56.230 56.100 -0.014 0.000 0.691 19 R CB -2.169 28.125 30.300 -0.009 0.000 1.093 19 R HN -0.003 nan 8.270 nan 0.000 0.448 20 V N 1.023 120.918 119.914 -0.032 0.000 2.555 20 V HA 0.180 4.300 4.120 0.000 0.000 0.286 20 V C -1.562 174.514 176.094 -0.030 0.000 1.044 20 V CA -1.524 60.754 62.300 -0.037 0.000 1.026 20 V CB 1.100 32.886 31.823 -0.062 0.000 0.981 20 V HN 0.031 nan 8.190 nan 0.000 0.480 21 P HA 0.249 nan 4.420 nan 0.000 0.271 21 P C -0.587 176.702 177.300 -0.018 0.000 1.226 21 P CA 0.156 63.245 63.100 -0.019 0.000 0.765 21 P CB 0.760 32.451 31.700 -0.014 0.000 0.835 22 V N 0.661 120.562 119.914 -0.021 0.000 3.001 22 V HA 0.722 4.842 4.120 0.000 0.000 0.314 22 V C -0.411 175.659 176.094 -0.041 0.000 1.099 22 V CA -0.805 61.486 62.300 -0.015 0.000 0.989 22 V CB 2.354 34.173 31.823 -0.007 0.000 1.040 22 V HN 0.276 nan 8.190 nan 0.000 0.434 23 S N 3.242 118.912 115.700 -0.049 0.000 2.456 23 S HA 0.705 5.175 4.470 0.000 0.000 0.316 23 S C -0.416 174.054 174.600 -0.217 0.000 1.089 23 S CA -0.349 57.742 58.200 -0.181 0.000 1.101 23 S CB 0.783 63.854 63.200 -0.215 0.000 0.995 23 S HN 0.658 nan 8.310 nan 0.000 0.468 24 I N 3.803 124.216 120.570 -0.263 0.000 2.330 24 I HA 0.316 4.486 4.170 0.000 0.000 0.289 24 I C -1.180 174.790 176.117 -0.245 0.000 1.001 24 I CA -0.647 60.564 61.300 -0.150 0.000 1.193 24 I CB 0.847 38.813 38.000 -0.056 0.000 1.345 24 I HN 0.579 nan 8.210 nan 0.000 0.461 25 Y N 6.386 126.695 120.300 0.015 0.000 2.326 25 Y HA 0.444 4.995 4.550 0.000 0.000 0.337 25 Y C 0.280 176.188 175.900 0.015 0.000 1.023 25 Y CA -0.529 57.579 58.100 0.013 0.000 1.143 25 Y CB 0.914 39.379 38.460 0.009 0.000 1.183 25 Y HN 0.336 nan 8.280 nan 0.000 0.485 26 L N 3.218 124.524 121.223 0.138 0.000 2.439 26 L HA 0.198 4.539 4.340 0.000 0.000 0.259 26 L C 1.490 178.415 176.870 0.091 0.000 1.129 26 L CA -0.705 54.191 54.840 0.094 0.000 0.803 26 L CB 0.934 43.033 42.059 0.066 0.000 1.161 26 L HN 0.643 nan 8.230 nan 0.000 0.462 27 V N -1.168 118.786 119.914 0.066 0.000 2.688 27 V HA -0.215 3.905 4.120 0.000 0.000 0.256 27 V C 1.489 177.608 176.094 0.042 0.000 1.084 27 V CA 1.857 64.186 62.300 0.048 0.000 1.103 27 V CB -1.159 30.686 31.823 0.037 0.000 0.688 27 V HN 1.043 nan 8.190 nan 0.000 0.480 28 N N 0.863 119.591 118.700 0.046 0.000 2.336 28 N HA 0.308 5.049 4.740 0.000 0.000 0.189 28 N C 1.358 176.895 175.510 0.045 0.000 1.113 28 N CA 0.740 53.813 53.050 0.038 0.000 0.858 28 N CB 0.431 38.938 38.487 0.033 0.000 0.970 28 N HN 0.852 nan 8.380 nan 0.000 0.471 29 G N -0.299 108.539 108.800 0.064 0.000 2.176 29 G HA2 -0.221 3.739 3.960 0.000 0.000 0.232 29 G HA3 -0.221 3.739 3.960 0.000 0.000 0.232 29 G C -0.240 174.723 174.900 0.105 0.000 0.986 29 G CA 0.005 45.152 45.100 0.079 0.000 0.643 29 G HN 0.346 nan 8.290 nan 0.000 0.522 30 I N 0.832 121.454 120.570 0.088 0.000 2.472 30 I HA 0.383 4.554 4.170 0.000 0.000 0.290 30 I C 0.559 176.704 176.117 0.047 0.000 1.016 30 I CA -0.493 60.845 61.300 0.063 0.000 1.348 30 I CB 1.564 39.585 38.000 0.036 0.000 1.417 30 I HN -0.001 nan 8.210 nan 0.000 0.521 31 K N 7.146 127.537 120.400 -0.015 0.000 2.235 31 K HA 0.584 4.904 4.320 0.000 0.000 0.266 31 K C -1.352 175.146 176.600 -0.169 0.000 0.980 31 K CA -0.557 55.609 56.287 -0.202 0.000 0.849 31 K CB 1.075 33.407 32.500 -0.280 0.000 1.098 31 K HN 0.550 nan 8.250 nan 0.000 0.445 32 L N 3.403 124.510 121.223 -0.194 0.000 2.331 32 L HA 0.454 4.794 4.340 0.000 0.000 0.275 32 L C -0.173 176.608 176.870 -0.149 0.000 1.022 32 L CA -0.909 53.857 54.840 -0.124 0.000 0.812 32 L CB 1.835 43.849 42.059 -0.074 0.000 1.257 32 L HN 0.600 nan 8.230 nan 0.000 0.435 33 Q N 0.753 120.495 119.800 -0.096 0.000 2.372 33 Q HA 0.769 5.109 4.340 0.000 0.000 0.273 33 Q C -0.374 175.597 176.000 -0.049 0.000 1.078 33 Q CA -0.604 55.150 55.803 -0.082 0.000 0.806 33 Q CB 3.119 31.813 28.738 -0.074 0.000 1.332 33 Q HN 0.884 nan 8.270 nan 0.000 0.435 34 G N 0.977 109.753 108.800 -0.040 0.000 2.398 34 G HA2 0.074 4.034 3.960 0.000 0.000 0.251 34 G HA3 0.074 4.034 3.960 0.000 0.000 0.251 34 G C -1.826 173.063 174.900 -0.019 0.000 1.277 34 G CA -0.751 44.334 45.100 -0.025 0.000 0.927 34 G HN 0.417 nan 8.290 nan 0.000 0.477 35 Q N -0.477 119.316 119.800 -0.011 0.000 2.365 35 Q HA 0.595 4.935 4.340 0.000 0.000 0.269 35 Q C -0.583 175.421 176.000 0.006 0.000 1.061 35 Q CA -0.849 54.950 55.803 -0.006 0.000 0.816 35 Q CB 2.968 31.703 28.738 -0.005 0.000 1.325 35 Q HN 0.476 nan 8.270 nan 0.000 0.446 36 I N 2.389 122.967 120.570 0.013 0.000 2.406 36 I HA -0.072 4.099 4.170 0.000 0.000 0.293 36 I C 1.290 177.443 176.117 0.059 0.000 1.101 36 I CA 0.484 61.810 61.300 0.044 0.000 1.334 36 I CB 0.414 38.445 38.000 0.052 0.000 1.421 36 I HN 0.824 nan 8.210 nan 0.000 0.513 37 E N 4.298 124.530 120.200 0.053 0.000 2.190 37 E HA 0.005 4.355 4.350 0.000 0.000 0.191 37 E C 0.424 177.050 176.600 0.044 0.000 0.978 37 E CA 0.264 56.686 56.400 0.037 0.000 0.839 37 E CB 0.529 30.239 29.700 0.017 0.000 0.787 37 E HN 0.571 nan 8.360 nan 0.000 0.473 38 S N -1.779 113.967 115.700 0.078 0.000 2.611 38 S HA 0.491 4.961 4.470 0.000 0.000 0.270 38 S C -1.913 172.777 174.600 0.150 0.000 1.131 38 S CA -0.673 57.550 58.200 0.038 0.000 0.826 38 S CB 0.353 63.529 63.200 -0.041 0.000 1.095 38 S HN 0.261 nan 8.310 nan 0.000 0.461 39 F N 0.909 120.858 119.950 -0.003 0.000 2.741 39 F HA 0.896 5.423 4.527 0.000 0.000 0.313 39 F C -0.868 174.935 175.800 0.006 0.000 1.153 39 F CA -0.689 57.311 58.000 -0.000 0.000 0.931 39 F CB 0.676 39.681 39.000 0.009 0.000 1.335 39 F HN 0.658 nan 8.300 nan 0.000 0.460 40 D N -0.798 119.720 120.400 0.196 0.000 3.076 40 D HA 0.185 4.825 4.640 0.000 0.000 0.301 40 D C 0.550 176.952 176.300 0.169 0.000 1.260 40 D CA -0.278 53.784 54.000 0.104 0.000 1.027 40 D CB 0.373 41.194 40.800 0.035 0.000 1.370 40 D HN 0.711 nan 8.370 nan 0.000 0.602 41 Q N -1.366 118.429 119.800 -0.009 0.000 2.197 41 Q HA -0.106 4.234 4.340 0.000 0.000 0.207 41 Q C 0.738 176.451 176.000 -0.478 0.000 0.984 41 Q CA 1.813 57.433 55.803 -0.305 0.000 0.869 41 Q CB -0.132 28.192 28.738 -0.690 0.000 0.906 41 Q HN 0.514 nan 8.270 nan 0.000 0.426 42 F N -1.618 118.416 119.950 0.140 0.000 2.752 42 F HA 0.202 4.729 4.527 0.000 0.000 0.310 42 F C 0.376 176.219 175.800 0.071 0.000 1.097 42 F CA -0.391 57.689 58.000 0.134 0.000 1.238 42 F CB 0.978 40.081 39.000 0.171 0.000 1.061 42 F HN -0.072 nan 8.300 nan 0.000 0.591 43 V N -1.448 118.559 119.914 0.155 0.000 3.160 43 V HA 0.687 4.807 4.120 0.000 0.000 0.310 43 V C -0.907 175.231 176.094 0.074 0.000 1.181 43 V CA -1.377 60.924 62.300 0.001 0.000 1.047 43 V CB 2.808 34.493 31.823 -0.231 0.000 1.068 43 V HN -0.008 nan 8.190 nan 0.000 0.441 44 I N 1.783 122.373 120.570 0.034 0.000 2.608 44 I HA 0.483 4.653 4.170 0.000 0.000 0.295 44 I C -1.276 174.860 176.117 0.033 0.000 1.049 44 I CA -0.816 60.538 61.300 0.089 0.000 1.063 44 I CB 2.117 40.158 38.000 0.069 0.000 1.248 44 I HN 0.554 nan 8.210 nan 0.000 0.424 45 L N 6.458 127.712 121.223 0.051 0.000 2.259 45 L HA 0.406 4.746 4.340 0.000 0.000 0.288 45 L C -0.821 176.062 176.870 0.023 0.000 1.051 45 L CA -0.335 54.516 54.840 0.018 0.000 0.824 45 L CB 0.957 43.022 42.059 0.011 0.000 1.206 45 L HN 0.426 nan 8.230 nan 0.000 0.429 46 L N 5.741 126.969 121.223 0.008 0.000 2.261 46 L HA 0.366 4.706 4.340 0.000 0.000 0.289 46 L C -0.081 176.788 176.870 -0.001 0.000 1.059 46 L CA 0.050 54.892 54.840 0.004 0.000 0.816 46 L CB 0.457 42.513 42.059 -0.005 0.000 1.191 46 L HN 0.612 nan 8.230 nan 0.000 0.431 47 K N 4.410 124.811 120.400 0.001 0.000 2.262 47 K HA 0.345 4.665 4.320 0.000 0.000 0.282 47 K C -0.505 176.091 176.600 -0.006 0.000 1.066 47 K CA -0.292 55.993 56.287 -0.002 0.000 0.901 47 K CB 0.505 33.005 32.500 0.000 0.000 1.089 47 K HN 0.746 nan 8.250 nan 0.000 0.476 48 N N 1.082 119.777 118.700 -0.008 0.000 3.600 48 N HA 0.125 4.865 4.740 0.000 0.000 0.348 48 N C 0.803 176.309 175.510 -0.007 0.000 1.649 48 N CA -0.014 53.030 53.050 -0.010 0.000 0.710 48 N CB 0.805 39.283 38.487 -0.014 0.000 2.380 48 N HN 0.425 nan 8.380 nan 0.000 0.631 49 T N -0.639 113.911 114.554 -0.008 0.000 2.592 49 T HA -0.124 4.226 4.350 0.000 0.000 0.267 49 T C 0.553 175.250 174.700 -0.004 0.000 1.060 49 T CA 1.885 63.981 62.100 -0.006 0.000 1.167 49 T CB -0.440 68.425 68.868 -0.005 0.000 0.863 49 T HN 0.173 nan 8.240 nan 0.000 0.431 50 V N 2.330 122.241 119.914 -0.004 0.000 2.483 50 V HA 0.644 4.764 4.120 0.000 0.000 0.295 50 V C 0.086 176.178 176.094 -0.004 0.000 1.035 50 V CA -0.415 61.883 62.300 -0.003 0.000 0.896 50 V CB 1.658 33.480 31.823 -0.001 0.000 0.986 50 V HN 0.767 nan 8.190 nan 0.000 0.447 51 S N 6.278 121.976 115.700 -0.003 0.000 2.617 51 S HA 0.701 5.171 4.470 0.000 0.000 0.269 51 S C -0.518 174.081 174.600 -0.002 0.000 1.292 51 S CA -0.468 57.730 58.200 -0.003 0.000 1.010 51 S CB 1.299 64.498 63.200 -0.003 0.000 0.944 51 S HN 1.108 nan 8.310 nan 0.000 0.536 52 Q N 0.833 120.630 119.800 -0.004 0.000 2.472 52 Q HA 0.468 4.808 4.340 0.000 0.000 0.281 52 Q C -1.642 174.350 176.000 -0.013 0.000 0.997 52 Q CA -0.866 54.934 55.803 -0.004 0.000 0.828 52 Q CB 1.567 30.306 28.738 0.002 0.000 1.443 52 Q HN 0.781 nan 8.270 nan 0.000 0.390 53 M N 2.810 122.395 119.600 -0.025 0.000 2.088 53 M HA 0.426 4.906 4.480 0.000 0.000 0.346 53 M C -1.642 174.605 176.300 -0.089 0.000 1.111 53 M CA -0.748 54.510 55.300 -0.071 0.000 1.017 53 M CB 1.309 33.844 32.600 -0.108 0.000 1.568 53 M HN 0.609 nan 8.290 nan 0.000 0.445 54 V N 6.071 125.934 119.914 -0.086 0.000 2.370 54 V HA 0.284 4.404 4.120 0.000 0.000 0.283 54 V C -0.838 175.214 176.094 -0.070 0.000 1.023 54 V CA -0.686 61.597 62.300 -0.028 0.000 0.857 54 V CB 0.848 32.678 31.823 0.012 0.000 0.985 54 V HN 0.663 nan 8.190 nan 0.000 0.443 55 Y N 3.567 123.905 120.300 0.064 0.000 2.465 55 Y HA 0.121 4.671 4.550 0.000 0.000 0.331 55 Y C 1.634 177.581 175.900 0.078 0.000 1.102 55 Y CA 0.126 58.276 58.100 0.084 0.000 1.358 55 Y CB 0.703 39.205 38.460 0.071 0.000 1.213 55 Y HN 0.588 nan 8.280 nan 0.000 0.525 56 K N 2.521 123.050 120.400 0.214 0.000 2.103 56 K HA -0.203 4.117 4.320 0.000 0.000 0.207 56 K C 2.018 178.697 176.600 0.132 0.000 1.048 56 K CA 1.256 57.622 56.287 0.133 0.000 0.930 56 K CB -0.115 32.444 32.500 0.099 0.000 0.716 56 K HN 0.823 nan 8.250 nan 0.000 0.444 57 A N 1.048 123.979 122.820 0.185 0.000 2.125 57 A HA -0.063 4.257 4.320 0.000 0.000 0.219 57 A C 2.072 179.713 177.584 0.095 0.000 1.156 57 A CA 1.653 53.767 52.037 0.127 0.000 0.671 57 A CB -0.348 18.728 19.000 0.126 0.000 0.794 57 A HN 0.323 nan 8.150 nan 0.000 0.459 58 A N -0.911 121.981 122.820 0.120 0.000 2.275 58 A HA 0.459 4.779 4.320 0.000 0.000 0.212 58 A C 0.674 178.304 177.584 0.078 0.000 1.201 58 A CA -0.196 51.896 52.037 0.091 0.000 0.843 58 A CB -0.184 18.881 19.000 0.109 0.000 0.873 58 A HN 0.415 nan 8.150 nan 0.000 0.492 59 I N -0.407 120.208 120.570 0.075 0.000 2.396 59 I HA 0.166 4.336 4.170 0.000 0.000 0.292 59 I C 1.481 177.629 176.117 0.052 0.000 0.999 59 I CA -0.245 61.093 61.300 0.063 0.000 1.310 59 I CB 1.839 39.870 38.000 0.052 0.000 1.404 59 I HN 0.211 nan 8.210 nan 0.000 0.496 60 S N 3.330 119.070 115.700 0.068 0.000 2.370 60 S HA 0.113 4.583 4.470 0.000 0.000 0.214 60 S C 0.619 175.244 174.600 0.042 0.000 1.033 60 S CA 0.901 59.132 58.200 0.051 0.000 0.941 60 S CB 0.287 63.525 63.200 0.063 0.000 0.886 60 S HN 0.824 nan 8.310 nan 0.000 0.521 61 T N -0.413 114.196 114.554 0.092 0.000 2.900 61 T HA 0.719 5.069 4.350 0.000 0.000 0.303 61 T C -1.211 173.577 174.700 0.147 0.000 1.142 61 T CA -0.761 61.391 62.100 0.086 0.000 1.007 61 T CB 1.680 70.589 68.868 0.069 0.000 1.156 61 T HN 0.003 nan 8.240 nan 0.000 0.490 62 V N 2.038 122.014 119.914 0.104 0.000 2.417 62 V HA 0.615 4.736 4.120 0.000 0.000 0.291 62 V C -0.493 175.704 176.094 0.170 0.000 1.024 62 V CA -0.710 61.668 62.300 0.131 0.000 0.861 62 V CB 1.596 33.494 31.823 0.125 0.000 0.985 62 V HN 0.880 nan 8.190 nan 0.000 0.436 63 V N 7.124 127.145 119.914 0.179 0.000 2.357 63 V HA 0.359 4.479 4.120 0.000 0.000 0.281 63 V C -2.449 173.716 176.094 0.119 0.000 1.015 63 V CA -1.846 60.561 62.300 0.179 0.000 0.827 63 V CB 1.591 33.577 31.823 0.271 0.000 1.018 63 V HN 0.716 nan 8.190 nan 0.000 0.432 64 P HA 0.129 nan 4.420 nan 0.000 0.271 64 P C 1.029 178.352 177.300 0.038 0.000 1.218 64 P CA -0.025 63.100 63.100 0.042 0.000 0.780 64 P CB 0.784 32.491 31.700 0.012 0.000 0.901 65 S N 2.387 118.097 115.700 0.017 0.000 2.447 65 S HA -0.090 4.380 4.470 0.000 0.000 0.233 65 S C 0.676 175.285 174.600 0.015 0.000 1.006 65 S CA 0.356 58.566 58.200 0.018 0.000 0.957 65 S CB -0.501 62.703 63.200 0.007 0.000 0.773 65 S HN 0.616 nan 8.310 nan 0.000 0.507 66 R N -0.228 120.276 120.500 0.006 0.000 2.774 66 R HA 0.702 5.042 4.340 0.000 0.000 0.272 66 R C -3.592 172.709 176.300 0.002 0.000 1.000 66 R CA -2.236 53.866 56.100 0.004 0.000 0.906 66 R CB -0.298 29.999 30.300 -0.005 0.000 1.227 66 R HN -0.104 nan 8.270 nan 0.000 0.468 67 P HA 0.046 nan 4.420 nan 0.000 0.265 67 P C -0.981 176.313 177.300 -0.010 0.000 1.193 67 P CA -0.299 62.807 63.100 0.010 0.000 0.765 67 P CB 0.702 32.408 31.700 0.011 0.000 0.823 68 V N 4.499 124.406 119.914 -0.012 0.000 2.604 68 V HA 0.502 4.622 4.120 0.000 0.000 0.305 68 V C 0.041 176.125 176.094 -0.017 0.000 1.043 68 V CA -0.692 61.575 62.300 -0.054 0.000 0.888 68 V CB 1.971 33.691 31.823 -0.171 0.000 0.995 68 V HN 0.544 nan 8.190 nan 0.000 0.429 69 R N 4.917 125.405 120.500 -0.021 0.000 2.514 69 R HA 0.878 5.218 4.340 0.000 0.000 0.301 69 R C -1.046 175.253 176.300 -0.001 0.000 0.962 69 R CA -0.725 55.377 56.100 0.003 0.000 0.882 69 R CB 1.146 31.448 30.300 0.004 0.000 1.143 69 R HN 0.690 nan 8.270 nan 0.000 0.452 70 L N -0.508 120.730 121.223 0.025 0.000 2.482 70 L HA 0.707 5.047 4.340 0.000 0.000 0.269 70 L C -2.315 174.577 176.870 0.037 0.000 0.967 70 L CA -2.011 52.848 54.840 0.031 0.000 0.851 70 L CB 1.354 43.448 42.059 0.058 0.000 1.242 70 L HN 0.484 nan 8.230 nan 0.000 0.404 71 P HA 0.000 nan 4.420 nan 0.000 0.000 71 P CA 0.000 63.115 63.100 0.026 0.000 0.000 71 P CB 0.000 31.712 31.700 0.020 0.000 0.000