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 2x6l_1_C DATA FIRST_RESID 4 DATA SEQUENCE GSDPPTAccF SYTARKLPRN FVVDYYETSS LcSQPAVVFQ TKRSKQVcAD DATA SEQUENCE PSESWVQEYV YDLELN 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 3.959 3.960 -0.001 0.000 0.244 4 G C 0.000 174.888 174.900 -0.020 0.000 0.946 4 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 5 S N -0.951 114.739 115.700 -0.017 0.000 2.910 5 S HA 0.397 4.866 4.470 -0.001 0.000 0.167 5 S C -0.024 174.568 174.600 -0.013 0.000 0.681 5 S CA 0.393 58.585 58.200 -0.013 0.000 0.828 5 S CB 0.675 63.869 63.200 -0.010 0.000 0.739 5 S HN 0.396 nan 8.310 nan 0.000 0.611 6 D N 3.448 123.842 120.400 -0.011 0.000 2.943 6 D HA 0.389 5.028 4.640 -0.001 0.000 0.347 6 D C -2.302 173.993 176.300 -0.009 0.000 1.305 6 D CA -0.725 53.270 54.000 -0.009 0.000 0.870 6 D CB 0.712 41.509 40.800 -0.006 0.000 1.081 6 D HN 0.412 nan 8.370 nan 0.000 0.492 7 P HA 0.299 nan 4.420 nan 0.000 0.276 7 P C -2.225 175.069 177.300 -0.009 0.000 1.252 7 P CA -0.835 62.258 63.100 -0.012 0.000 0.802 7 P CB 0.267 31.954 31.700 -0.021 0.000 1.035 8 P HA 0.141 nan 4.420 nan 0.000 0.272 8 P C -0.521 176.778 177.300 -0.002 0.000 1.230 8 P CA -0.032 63.072 63.100 0.006 0.000 0.788 8 P CB 0.278 31.988 31.700 0.016 0.000 0.949 9 T N 0.342 114.901 114.554 0.007 0.000 2.907 9 T HA 0.521 4.871 4.350 -0.001 0.000 0.284 9 T C 0.112 174.823 174.700 0.019 0.000 1.004 9 T CA -0.408 61.692 62.100 -0.001 0.000 1.063 9 T CB 1.152 70.022 68.868 0.002 0.000 0.992 9 T HN 0.548 nan 8.240 nan 0.000 0.483 10 A N 1.521 124.351 122.820 0.016 0.000 2.362 10 A HA 0.564 4.884 4.320 -0.001 0.000 0.276 10 A C -0.005 177.600 177.584 0.034 0.000 1.153 10 A CA -0.561 51.513 52.037 0.061 0.000 0.813 10 A CB -0.264 18.814 19.000 0.131 0.000 1.081 10 A HN 0.954 nan 8.150 nan 0.000 0.507 11 c N 1.496 120.081 118.600 -0.025 0.000 2.626 11 c HA 0.545 5.115 4.570 -0.001 0.000 0.310 11 c C 0.063 173.932 174.090 -0.369 0.000 1.191 11 c CA -0.748 55.446 56.329 -0.224 0.000 1.517 11 c CB 0.896 43.197 42.510 -0.348 0.000 2.102 11 c HN 0.885 nan 8.230 nan 0.000 0.479 12 c N 2.037 120.371 118.600 -0.443 0.000 2.330 12 c HA 0.507 5.077 4.570 -0.001 0.000 0.344 12 c C 0.608 174.291 174.090 -0.678 0.000 1.273 12 c CA -0.185 55.910 56.329 -0.390 0.000 1.879 12 c CB -0.638 41.768 42.510 -0.174 0.000 2.376 12 c HN 0.922 nan 8.230 nan 0.000 0.534 13 F N 1.250 121.131 119.950 -0.115 0.000 2.728 13 F HA 0.194 4.720 4.527 -0.001 0.000 0.314 13 F C 1.333 177.005 175.800 -0.213 0.000 1.094 13 F CA 0.052 57.965 58.000 -0.145 0.000 1.217 13 F CB 0.059 39.012 39.000 -0.077 0.000 1.056 13 F HN 0.620 nan 8.300 nan 0.000 0.577 14 S N -1.657 113.972 115.700 -0.119 0.000 2.607 14 S HA 0.687 5.157 4.470 -0.001 0.000 0.273 14 S C -1.503 172.971 174.600 -0.210 0.000 1.148 14 S CA -0.648 57.441 58.200 -0.186 0.000 0.833 14 S CB 1.848 65.038 63.200 -0.017 0.000 1.130 14 S HN -0.039 nan 8.310 nan 0.000 0.470 15 Y N 0.419 120.748 120.300 0.050 0.000 2.446 15 Y HA 0.638 5.187 4.550 -0.001 0.000 0.338 15 Y C 1.121 177.076 175.900 0.091 0.000 1.055 15 Y CA -0.927 57.205 58.100 0.053 0.000 1.101 15 Y CB 1.527 40.006 38.460 0.032 0.000 1.221 15 Y HN 0.831 nan 8.280 nan 0.000 0.460 16 T N 0.866 115.603 114.554 0.306 0.000 2.932 16 T HA 0.351 4.700 4.350 -0.001 0.000 0.312 16 T C 0.872 175.714 174.700 0.236 0.000 1.071 16 T CA 0.413 62.659 62.100 0.244 0.000 1.128 16 T CB 0.424 69.451 68.868 0.265 0.000 0.984 16 T HN 0.842 nan 8.240 nan 0.000 0.549 17 A N 4.605 127.520 122.820 0.158 0.000 2.303 17 A HA 0.347 4.666 4.320 -0.001 0.000 0.217 17 A C 1.097 178.725 177.584 0.072 0.000 1.205 17 A CA 0.020 52.133 52.037 0.125 0.000 0.875 17 A CB 0.196 19.250 19.000 0.090 0.000 0.910 17 A HN 0.730 nan 8.150 nan 0.000 0.501 18 R N 0.785 121.311 120.500 0.042 0.000 2.387 18 R HA 0.333 4.672 4.340 -0.001 0.000 0.314 18 R C -0.340 175.842 176.300 -0.196 0.000 0.958 18 R CA -0.548 55.515 56.100 -0.061 0.000 0.846 18 R CB 0.952 31.227 30.300 -0.041 0.000 1.147 18 R HN 0.231 nan 8.270 nan 0.000 0.447 19 K N 4.245 124.387 120.400 -0.429 0.000 2.412 19 K HA 0.066 4.385 4.320 -0.001 0.000 0.281 19 K C -0.554 175.634 176.600 -0.688 0.000 1.027 19 K CA -0.065 55.639 56.287 -0.970 0.000 0.989 19 K CB 0.549 32.393 32.500 -1.093 0.000 0.935 19 K HN 0.533 nan 8.250 nan 0.000 0.475 20 L N 7.171 127.933 121.223 -0.768 0.000 2.319 20 L HA 0.210 4.549 4.340 -0.001 0.000 0.280 20 L C -1.966 174.738 176.870 -0.277 0.000 1.099 20 L CA -2.201 52.446 54.840 -0.322 0.000 0.828 20 L CB 1.094 43.100 42.059 -0.089 0.000 1.150 20 L HN 0.587 nan 8.230 nan 0.000 0.442 21 P HA -0.059 nan 4.420 nan 0.000 0.258 21 P C 0.104 177.253 177.300 -0.251 0.000 1.172 21 P CA 0.042 62.861 63.100 -0.469 0.000 0.762 21 P CB 0.521 31.565 31.700 -1.093 0.000 0.764 22 R N 5.381 125.771 120.500 -0.182 0.000 2.117 22 R HA -0.204 4.135 4.340 -0.001 0.000 0.243 22 R C 1.323 177.493 176.300 -0.217 0.000 1.143 22 R CA 2.276 58.152 56.100 -0.374 0.000 0.968 22 R CB -0.978 29.032 30.300 -0.485 0.000 0.863 22 R HN 0.495 nan 8.270 nan 0.000 0.444 23 N N -0.511 118.123 118.700 -0.109 0.000 2.461 23 N HA -0.086 4.653 4.740 -0.001 0.000 0.188 23 N C 1.320 176.961 175.510 0.218 0.000 1.134 23 N CA 0.784 53.846 53.050 0.020 0.000 0.878 23 N CB -0.724 37.777 38.487 0.024 0.000 0.972 23 N HN 0.340 nan 8.380 nan 0.000 0.456 24 F N 0.256 120.182 119.950 -0.041 0.000 2.325 24 F HA 0.084 4.610 4.527 -0.001 0.000 0.299 24 F C 0.438 176.244 175.800 0.011 0.000 1.090 24 F CA -0.100 57.895 58.000 -0.008 0.000 1.392 24 F CB 0.454 39.455 39.000 0.003 0.000 1.053 24 F HN -0.114 nan 8.300 nan 0.000 0.521 25 V N 1.733 121.757 119.914 0.184 0.000 2.406 25 V HA 0.027 4.147 4.120 -0.001 0.000 0.272 25 V C 0.885 177.047 176.094 0.113 0.000 1.043 25 V CA -0.262 62.123 62.300 0.142 0.000 0.915 25 V CB 1.367 33.229 31.823 0.064 0.000 0.988 25 V HN 0.115 nan 8.190 nan 0.000 0.466 26 V N 0.102 120.102 119.914 0.144 0.000 3.645 26 V HA 0.502 4.622 4.120 -0.001 0.000 0.275 26 V C 0.272 176.463 176.094 0.162 0.000 1.356 26 V CA 0.504 62.877 62.300 0.122 0.000 1.051 26 V CB 0.601 32.479 31.823 0.091 0.000 0.828 26 V HN 0.749 nan 8.190 nan 0.000 0.441 27 D N -0.962 119.578 120.400 0.233 0.000 2.671 27 D HA 0.468 5.107 4.640 -0.001 0.000 0.273 27 D C -1.798 174.738 176.300 0.394 0.000 1.264 27 D CA -0.162 53.994 54.000 0.260 0.000 0.788 27 D CB 2.560 43.455 40.800 0.159 0.000 1.324 27 D HN 0.342 nan 8.370 nan 0.000 0.424 28 Y N -0.713 119.700 120.300 0.188 0.000 2.609 28 Y HA 0.690 5.240 4.550 -0.001 0.000 0.336 28 Y C -1.860 174.086 175.900 0.075 0.000 1.129 28 Y CA -1.131 57.019 58.100 0.082 0.000 1.040 28 Y CB 0.963 39.462 38.460 0.065 0.000 1.310 28 Y HN 0.418 nan 8.280 nan 0.000 0.460 29 Y N -0.417 119.752 120.300 -0.218 0.000 2.615 29 Y HA 0.781 5.330 4.550 -0.000 0.000 0.341 29 Y C -1.407 174.443 175.900 -0.084 0.000 1.089 29 Y CA -1.581 56.325 58.100 -0.324 0.000 1.049 29 Y CB 1.691 40.022 38.460 -0.215 0.000 1.296 29 Y HN 0.753 nan 8.280 nan 0.000 0.470 30 E N 1.170 121.465 120.200 0.158 0.000 2.204 30 E HA 0.446 4.796 4.350 -0.001 0.000 0.276 30 E C -0.595 176.122 176.600 0.195 0.000 0.974 30 E CA -0.650 55.810 56.400 0.100 0.000 0.815 30 E CB 1.326 31.073 29.700 0.078 0.000 1.119 30 E HN 0.792 nan 8.360 nan 0.000 0.393 31 T N 0.946 115.564 114.554 0.106 0.000 2.868 31 T HA 0.220 4.569 4.350 -0.001 0.000 0.292 31 T C 0.579 175.310 174.700 0.051 0.000 1.028 31 T CA -0.825 61.349 62.100 0.124 0.000 1.059 31 T CB 1.376 70.273 68.868 0.049 0.000 0.991 31 T HN 0.335 nan 8.240 nan 0.000 0.531 32 S N 0.577 116.294 115.700 0.029 0.000 2.563 32 S HA 0.093 4.562 4.470 -0.001 0.000 0.284 32 S C 1.662 176.259 174.600 -0.004 0.000 1.331 32 S CA -0.137 58.065 58.200 0.003 0.000 1.047 32 S CB 0.028 63.223 63.200 -0.008 0.000 0.859 32 S HN 1.023 nan 8.310 nan 0.000 0.514 33 S N 4.400 120.097 115.700 -0.004 0.000 2.515 33 S HA 0.004 4.474 4.470 -0.001 0.000 0.231 33 S C 1.601 176.199 174.600 -0.004 0.000 0.987 33 S CA 0.520 58.717 58.200 -0.004 0.000 0.936 33 S CB -0.562 62.636 63.200 -0.003 0.000 0.766 33 S HN 0.725 nan 8.310 nan 0.000 0.528 34 L N 0.972 122.193 121.223 -0.003 0.000 2.362 34 L HA 0.057 4.397 4.340 -0.001 0.000 0.219 34 L C 1.203 178.075 176.870 0.003 0.000 1.134 34 L CA -0.249 54.593 54.840 0.002 0.000 0.807 34 L CB -0.756 41.306 42.059 0.004 0.000 0.927 34 L HN 0.390 nan 8.230 nan 0.000 0.447 35 c N -0.441 118.150 118.600 -0.015 0.000 2.580 35 c HA 0.057 4.626 4.570 -0.001 0.000 0.371 35 c C 2.318 176.392 174.090 -0.027 0.000 1.308 35 c CA 0.001 56.306 56.329 -0.041 0.000 2.428 35 c CB 1.362 43.809 42.510 -0.106 0.000 2.529 35 c HN 0.535 nan 8.230 nan 0.000 0.657 36 S N 0.557 116.243 115.700 -0.023 0.000 2.423 36 S HA -0.099 4.371 4.470 -0.001 0.000 0.231 36 S C 0.331 174.928 174.600 -0.005 0.000 1.014 36 S CA 0.899 59.112 58.200 0.022 0.000 0.965 36 S CB -0.311 62.959 63.200 0.116 0.000 0.785 36 S HN 0.928 nan 8.310 nan 0.000 0.495 37 Q N -0.204 119.563 119.800 -0.055 0.000 2.462 37 Q HA 0.717 5.056 4.340 -0.001 0.000 0.285 37 Q C -3.501 172.491 176.000 -0.015 0.000 1.035 37 Q CA -2.443 53.349 55.803 -0.018 0.000 0.799 37 Q CB 0.981 29.715 28.738 -0.007 0.000 1.452 37 Q HN 0.008 nan 8.270 nan 0.000 0.404 38 P HA 0.544 nan 4.420 nan 0.000 0.274 38 P C -1.462 175.878 177.300 0.067 0.000 1.237 38 P CA -0.307 62.805 63.100 0.019 0.000 0.793 38 P CB 1.022 32.723 31.700 0.003 0.000 0.977 39 A N 0.836 123.661 122.820 0.008 0.000 2.565 39 A HA 0.470 4.789 4.320 -0.001 0.000 0.298 39 A C -1.309 176.197 177.584 -0.130 0.000 1.062 39 A CA -0.521 51.523 52.037 0.011 0.000 0.723 39 A CB 0.739 19.786 19.000 0.079 0.000 1.282 39 A HN 0.253 nan 8.150 nan 0.000 0.400 40 V N 1.933 121.693 119.914 -0.257 0.000 2.465 40 V HA 0.423 4.543 4.120 -0.001 0.000 0.279 40 V C 0.024 175.809 176.094 -0.515 0.000 1.045 40 V CA -0.409 61.635 62.300 -0.427 0.000 0.938 40 V CB 1.495 32.908 31.823 -0.684 0.000 0.986 40 V HN 0.671 nan 8.190 nan 0.000 0.467 41 V N 6.083 125.603 119.914 -0.657 0.000 2.333 41 V HA 0.402 4.522 4.120 -0.001 0.000 0.274 41 V C -0.275 175.502 176.094 -0.529 0.000 1.028 41 V CA -0.409 61.489 62.300 -0.670 0.000 0.851 41 V CB 0.811 31.970 31.823 -1.106 0.000 1.000 41 V HN 0.594 nan 8.190 nan 0.000 0.456 42 F N 3.174 123.100 119.950 -0.040 0.000 2.375 42 F HA 0.524 5.051 4.527 -0.001 0.000 0.333 42 F C 0.662 176.523 175.800 0.101 0.000 1.104 42 F CA -0.362 57.699 58.000 0.102 0.000 1.149 42 F CB 1.066 40.194 39.000 0.213 0.000 1.190 42 F HN 0.415 nan 8.300 nan 0.000 0.533 43 Q N 1.016 121.033 119.800 0.362 0.000 2.340 43 Q HA 0.447 4.786 4.340 -0.001 0.000 0.268 43 Q C -0.204 175.927 176.000 0.219 0.000 1.031 43 Q CA -0.922 55.028 55.803 0.244 0.000 0.804 43 Q CB 2.318 31.181 28.738 0.209 0.000 1.286 43 Q HN 0.779 nan 8.270 nan 0.000 0.448 44 T N -1.578 113.073 114.554 0.162 0.000 2.884 44 T HA 0.347 4.696 4.350 -0.001 0.000 0.277 44 T C 0.776 175.509 174.700 0.056 0.000 0.976 44 T CA -0.670 61.497 62.100 0.112 0.000 0.956 44 T CB 1.056 69.963 68.868 0.064 0.000 1.113 44 T HN 0.457 nan 8.240 nan 0.000 0.554 45 K N -0.225 120.177 120.400 0.004 0.000 2.057 45 K HA 0.055 4.375 4.320 -0.001 0.000 0.206 45 K C 2.141 178.726 176.600 -0.024 0.000 1.050 45 K CA 1.029 57.309 56.287 -0.011 0.000 0.935 45 K CB -0.051 32.426 32.500 -0.038 0.000 0.715 45 K HN 0.401 nan 8.250 nan 0.000 0.439 46 R N 0.545 121.011 120.500 -0.057 0.000 2.404 46 R HA 0.146 4.485 4.340 -0.001 0.000 0.236 46 R C -0.035 176.261 176.300 -0.007 0.000 1.044 46 R CA 0.154 56.227 56.100 -0.044 0.000 1.133 46 R CB 0.107 30.360 30.300 -0.079 0.000 1.142 46 R HN 0.047 nan 8.270 nan 0.000 0.512 47 S N 0.820 116.531 115.700 0.018 0.000 3.476 47 S HA -0.096 4.374 4.470 -0.001 0.000 0.309 47 S C -0.042 174.594 174.600 0.060 0.000 1.222 47 S CA 0.994 59.222 58.200 0.047 0.000 0.922 47 S CB -0.621 62.602 63.200 0.038 0.000 1.023 47 S HN 0.314 nan 8.310 nan 0.000 0.591 48 K N 1.956 122.389 120.400 0.056 0.000 2.326 48 K HA 0.248 4.568 4.320 -0.001 0.000 0.275 48 K C 0.515 177.185 176.600 0.116 0.000 1.018 48 K CA 0.061 56.393 56.287 0.075 0.000 0.962 48 K CB 0.291 32.830 32.500 0.065 0.000 0.953 48 K HN 0.306 nan 8.250 nan 0.000 0.475 49 Q N 1.715 121.586 119.800 0.118 0.000 2.333 49 Q HA 0.383 4.722 4.340 -0.001 0.000 0.265 49 Q C -0.635 175.443 176.000 0.130 0.000 0.989 49 Q CA -0.786 55.095 55.803 0.130 0.000 0.842 49 Q CB 1.835 30.650 28.738 0.128 0.000 1.262 49 Q HN 0.204 nan 8.270 nan 0.000 0.451 50 V N 2.213 122.222 119.914 0.157 0.000 2.409 50 V HA 0.247 4.367 4.120 -0.001 0.000 0.290 50 V C 0.004 176.193 176.094 0.159 0.000 1.017 50 V CA -0.916 61.499 62.300 0.191 0.000 0.841 50 V CB 1.571 33.565 31.823 0.284 0.000 1.003 50 V HN 0.836 nan 8.190 nan 0.000 0.426 51 c N 4.494 123.165 118.600 0.118 0.000 2.648 51 c HA 0.697 5.266 4.570 -0.001 0.000 0.419 51 c C 0.939 175.150 174.090 0.202 0.000 1.352 51 c CA -0.046 56.342 56.329 0.098 0.000 1.816 51 c CB -0.570 41.994 42.510 0.090 0.000 2.598 51 c HN 1.029 nan 8.230 nan 0.000 0.598 52 A N 2.442 125.328 122.820 0.111 0.000 2.498 52 A HA 0.604 4.923 4.320 -0.001 0.000 0.298 52 A C -0.868 176.498 177.584 -0.364 0.000 1.075 52 A CA -0.379 51.669 52.037 0.019 0.000 0.714 52 A CB 0.853 19.863 19.000 0.016 0.000 1.299 52 A HN 0.777 nan 8.150 nan 0.000 0.407 53 D N 1.875 121.821 120.400 -0.756 0.000 2.343 53 D HA 0.292 4.932 4.640 -0.001 0.000 0.255 53 D C -1.647 174.220 176.300 -0.720 0.000 1.187 53 D CA -1.550 51.649 54.000 -1.336 0.000 0.875 53 D CB 1.358 41.510 40.800 -1.080 0.000 1.136 53 D HN 0.096 nan 8.370 nan 0.000 0.469 54 P HA -0.053 nan 4.420 nan 0.000 0.220 54 P C 0.936 178.053 177.300 -0.304 0.000 1.148 54 P CA 0.709 63.592 63.100 -0.362 0.000 0.803 54 P CB 0.317 31.874 31.700 -0.240 0.000 0.782 55 S N -1.030 114.489 115.700 -0.301 0.000 2.561 55 S HA -0.010 4.459 4.470 -0.001 0.000 0.225 55 S C 0.749 175.215 174.600 -0.223 0.000 0.977 55 S CA 0.456 58.530 58.200 -0.209 0.000 0.926 55 S CB -0.576 62.531 63.200 -0.155 0.000 0.769 55 S HN 0.331 nan 8.310 nan 0.000 0.533 56 E N 1.129 121.130 120.200 -0.332 0.000 2.349 56 E HA 0.158 4.507 4.350 -0.001 0.000 0.262 56 E C 0.979 177.379 176.600 -0.333 0.000 1.088 56 E CA -0.039 56.158 56.400 -0.338 0.000 0.899 56 E CB 0.851 30.253 29.700 -0.497 0.000 1.044 56 E HN 0.277 nan 8.360 nan 0.000 0.420 57 S N 2.707 118.288 115.700 -0.198 0.000 2.425 57 S HA -0.070 4.400 4.470 -0.001 0.000 0.225 57 S C 1.665 176.218 174.600 -0.078 0.000 1.024 57 S CA 0.189 58.323 58.200 -0.109 0.000 0.951 57 S CB -0.208 62.974 63.200 -0.029 0.000 0.796 57 S HN 0.825 nan 8.310 nan 0.000 0.498 58 W N 1.518 122.742 121.300 -0.127 0.000 2.476 58 W HA 0.085 4.745 4.660 -0.001 0.000 0.281 58 W C 1.406 177.739 176.519 -0.310 0.000 1.230 58 W CA 0.570 57.782 57.345 -0.222 0.000 1.287 58 W CB -0.886 28.379 29.460 -0.326 0.000 1.108 58 W HN 0.136 nan 8.180 nan 0.000 0.567 59 V N 2.533 121.725 119.914 -1.203 0.000 2.233 59 V HA -0.349 3.770 4.120 -0.001 0.000 0.247 59 V C 2.963 178.945 176.094 -0.187 0.000 1.050 59 V CA 2.486 64.257 62.300 -0.882 0.000 1.010 59 V CB -1.000 30.260 31.823 -0.939 0.000 0.637 59 V HN 0.137 nan 8.190 nan 0.000 0.444 60 Q N -0.513 119.182 119.800 -0.175 0.000 2.224 60 Q HA -0.212 4.127 4.340 -0.001 0.000 0.203 60 Q C 2.214 178.337 176.000 0.205 0.000 0.970 60 Q CA 1.650 57.475 55.803 0.037 0.000 0.865 60 Q CB -0.308 28.443 28.738 0.021 0.000 0.922 60 Q HN 0.822 nan 8.270 nan 0.000 0.445 61 E N -0.290 119.993 120.200 0.137 0.000 2.072 61 E HA -0.164 4.186 4.350 -0.001 0.000 0.191 61 E C 1.593 178.408 176.600 0.358 0.000 0.985 61 E CA 0.594 57.119 56.400 0.208 0.000 0.801 61 E CB -0.093 29.729 29.700 0.204 0.000 0.750 61 E HN 0.475 nan 8.360 nan 0.000 0.452 62 Y N 0.154 120.521 120.300 0.112 0.000 2.145 62 Y HA -0.219 4.330 4.550 -0.001 0.000 0.286 62 Y C 2.545 178.487 175.900 0.071 0.000 1.145 62 Y CA 0.669 58.817 58.100 0.080 0.000 1.148 62 Y CB 0.062 38.507 38.460 -0.025 0.000 0.981 62 Y HN -0.029 nan 8.280 nan 0.000 0.507 63 V N -0.826 119.201 119.914 0.188 0.000 2.332 63 V HA -0.354 3.766 4.120 -0.001 0.000 0.248 63 V C 1.742 177.746 176.094 -0.150 0.000 1.055 63 V CA 1.897 64.037 62.300 -0.267 0.000 1.038 63 V CB -0.843 30.709 31.823 -0.451 0.000 0.651 63 V HN 0.405 nan 8.190 nan 0.000 0.450 64 Y N 0.286 120.559 120.300 -0.047 0.000 2.200 64 Y HA -0.209 4.340 4.550 -0.001 0.000 0.290 64 Y C 2.417 178.326 175.900 0.015 0.000 1.137 64 Y CA 1.984 60.078 58.100 -0.008 0.000 1.163 64 Y CB -0.464 37.997 38.460 0.003 0.000 0.988 64 Y HN 0.329 nan 8.280 nan 0.000 0.518 65 D N -0.192 120.313 120.400 0.176 0.000 2.144 65 D HA -0.161 4.478 4.640 -0.001 0.000 0.199 65 D C 1.968 178.313 176.300 0.075 0.000 0.984 65 D CA 1.121 55.177 54.000 0.093 0.000 0.834 65 D CB -0.223 40.594 40.800 0.029 0.000 0.955 65 D HN 0.254 nan 8.370 nan 0.000 0.465 66 L N -0.196 121.079 121.223 0.088 0.000 2.141 66 L HA -0.070 4.270 4.340 -0.001 0.000 0.209 66 L C 2.283 179.249 176.870 0.159 0.000 1.094 66 L CA 0.962 55.887 54.840 0.143 0.000 0.763 66 L CB -0.190 42.026 42.059 0.262 0.000 0.908 66 L HN 0.045 nan 8.230 nan 0.000 0.437 67 E N 0.131 120.406 120.200 0.126 0.000 2.122 67 E HA -0.069 4.280 4.350 -0.001 0.000 0.190 67 E C 2.037 178.677 176.600 0.067 0.000 0.977 67 E CA 0.903 57.370 56.400 0.113 0.000 0.820 67 E CB 0.145 29.876 29.700 0.052 0.000 0.770 67 E HN 0.358 nan 8.360 nan 0.000 0.462 68 L N 0.083 121.344 121.223 0.063 0.000 2.408 68 L HA 0.213 4.552 4.340 -0.001 0.000 0.215 68 L C 0.449 177.352 176.870 0.055 0.000 1.081 68 L CA -0.077 54.799 54.840 0.061 0.000 0.840 68 L CB -0.088 42.020 42.059 0.082 0.000 1.002 68 L HN -0.007 nan 8.230 nan 0.000 0.468 69 N N 0.000 118.734 118.700 0.057 0.000 1.763 69 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 69 N CA 0.000 53.076 53.050 0.043 0.000 0.885 69 N CB 0.000 38.508 38.487 0.035 0.000 1.341 69 N HN 0.000 nan 8.380 nan 0.000 0.667