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 2awb_1_X DATA FIRST_RESID 1 DATA SEQUENCE MKAKELREKS VEELNTELLN LLREQFNLRM QAASGQLQQS HLLKQVRRDV DATA SEQUENCE ARVKTLLNEK AGA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 K N 0.193 120.597 120.400 0.007 0.000 2.218 2 K HA 0.652 4.972 4.320 0.000 0.000 0.222 2 K C 1.302 177.906 176.600 0.007 0.000 1.030 2 K CA 1.445 57.737 56.287 0.008 0.000 0.946 2 K CB -0.409 32.096 32.500 0.008 0.000 1.000 2 K HN 0.660 nan 8.250 nan 0.000 0.461 3 A N -0.111 122.713 122.820 0.006 0.000 2.290 3 A HA 0.275 4.595 4.320 0.000 0.000 0.204 3 A C 1.460 179.046 177.584 0.005 0.000 2.001 3 A CA 0.128 52.168 52.037 0.006 0.000 1.643 3 A CB -0.533 18.470 19.000 0.006 0.000 1.293 3 A HN 0.092 nan 8.150 nan 0.000 0.474 4 K N 0.965 121.368 120.400 0.004 0.000 2.211 4 K HA -0.002 4.318 4.320 0.000 0.000 0.203 4 K C 1.667 178.269 176.600 0.004 0.000 1.050 4 K CA 1.349 57.638 56.287 0.004 0.000 0.945 4 K CB -0.128 32.374 32.500 0.003 0.000 0.732 4 K HN 0.547 nan 8.250 nan 0.000 0.451 5 E N 0.248 120.451 120.200 0.004 0.000 2.219 5 E HA -0.230 4.120 4.350 0.000 0.000 0.198 5 E C 1.847 178.450 176.600 0.004 0.000 0.998 5 E CA 1.002 57.405 56.400 0.004 0.000 0.818 5 E CB -0.235 29.468 29.700 0.005 0.000 0.741 5 E HN 0.316 nan 8.360 nan 0.000 0.477 6 L N 1.031 122.257 121.223 0.004 0.000 2.083 6 L HA -0.144 4.196 4.340 0.000 0.000 0.209 6 L C 1.627 178.499 176.870 0.004 0.000 1.083 6 L CA 0.912 55.754 54.840 0.004 0.000 0.752 6 L CB -0.346 41.716 42.059 0.004 0.000 0.899 6 L HN 0.069 nan 8.230 nan 0.000 0.433 7 R N 0.858 121.360 120.500 0.003 0.000 2.288 7 R HA 0.155 4.495 4.340 0.000 0.000 0.330 7 R C -0.480 175.822 176.300 0.003 0.000 1.069 7 R CA 0.081 56.183 56.100 0.003 0.000 0.941 7 R CB 0.483 30.785 30.300 0.003 0.000 0.998 7 R HN 0.338 nan 8.270 nan 0.000 0.452 8 E N 2.310 122.512 120.200 0.003 0.000 4.160 8 E HA 0.169 4.519 4.350 0.000 0.000 0.166 8 E C -0.691 175.910 176.600 0.002 0.000 1.288 8 E CA -0.865 55.537 56.400 0.002 0.000 0.831 8 E CB 0.172 29.874 29.700 0.003 0.000 2.706 8 E HN 0.362 nan 8.360 nan 0.000 0.730 9 K N 0.110 120.511 120.400 0.002 0.000 2.614 9 K HA 0.358 4.678 4.320 0.000 0.000 0.275 9 K C 0.417 177.018 176.600 0.002 0.000 1.055 9 K CA 0.741 57.029 56.287 0.002 0.000 0.961 9 K CB 0.328 32.829 32.500 0.002 0.000 1.220 9 K HN 0.217 nan 8.250 nan 0.000 0.491 10 S N -0.324 115.377 115.700 0.002 0.000 2.847 10 S HA 0.204 4.674 4.470 0.000 0.000 0.254 10 S C -1.156 173.445 174.600 0.002 0.000 1.039 10 S CA -0.581 57.620 58.200 0.002 0.000 1.113 10 S CB 0.602 63.803 63.200 0.002 0.000 1.092 10 S HN 0.262 nan 8.310 nan 0.000 0.620 11 V N 3.101 123.016 119.914 0.002 0.000 2.488 11 V HA 0.270 4.390 4.120 0.000 0.000 0.277 11 V C 1.471 177.567 176.094 0.003 0.000 1.046 11 V CA -0.161 62.140 62.300 0.002 0.000 0.986 11 V CB 1.376 33.200 31.823 0.002 0.000 0.989 11 V HN 0.520 nan 8.190 nan 0.000 0.475 12 E N 2.749 122.950 120.200 0.003 0.000 2.455 12 E HA -0.244 4.106 4.350 0.000 0.000 0.202 12 E C 1.617 178.219 176.600 0.004 0.000 1.045 12 E CA 0.925 57.328 56.400 0.004 0.000 0.872 12 E CB 0.330 30.032 29.700 0.004 0.000 0.792 12 E HN 0.812 nan 8.360 nan 0.000 0.542 13 E N 0.835 121.037 120.200 0.003 0.000 2.065 13 E HA -0.222 4.128 4.350 0.000 0.000 0.201 13 E C 2.023 178.625 176.600 0.004 0.000 1.016 13 E CA 1.678 58.080 56.400 0.003 0.000 0.818 13 E CB -0.436 29.265 29.700 0.002 0.000 0.749 13 E HN 0.418 nan 8.360 nan 0.000 0.453 14 L N 0.431 121.656 121.223 0.004 0.000 2.189 14 L HA -0.162 4.178 4.340 0.000 0.000 0.214 14 L C 1.557 178.431 176.870 0.007 0.000 1.097 14 L CA 1.276 56.119 54.840 0.005 0.000 0.764 14 L CB -0.860 41.202 42.059 0.005 0.000 0.900 14 L HN 0.053 nan 8.230 nan 0.000 0.436 15 N N -0.243 118.461 118.700 0.007 0.000 3.111 15 N HA -0.054 4.686 4.740 0.000 0.000 0.302 15 N C 0.530 176.046 175.510 0.010 0.000 1.317 15 N CA 0.310 53.365 53.050 0.008 0.000 1.151 15 N CB -0.160 38.331 38.487 0.008 0.000 1.456 15 N HN 0.074 nan 8.380 nan 0.000 0.547 16 T N -0.948 113.612 114.554 0.011 0.000 3.337 16 T HA 0.066 4.416 4.350 0.000 0.000 0.299 16 T C 0.818 175.529 174.700 0.017 0.000 0.998 16 T CA -0.336 61.772 62.100 0.012 0.000 0.948 16 T CB -0.079 68.793 68.868 0.007 0.000 1.170 16 T HN 0.315 nan 8.240 nan 0.000 0.508 17 E N 1.314 121.526 120.200 0.020 0.000 2.333 17 E HA -0.115 4.235 4.350 0.000 0.000 0.200 17 E C 1.695 178.321 176.600 0.045 0.000 1.010 17 E CA 0.663 57.079 56.400 0.026 0.000 0.841 17 E CB -0.315 29.399 29.700 0.023 0.000 0.757 17 E HN 0.448 nan 8.360 nan 0.000 0.508 18 L N 0.259 121.512 121.223 0.049 0.000 2.005 18 L HA 0.028 4.368 4.340 0.000 0.000 0.207 18 L C 1.487 178.392 176.870 0.058 0.000 1.072 18 L CA 0.565 55.453 54.840 0.081 0.000 0.744 18 L CB -1.744 40.358 42.059 0.071 0.000 0.895 18 L HN 0.185 nan 8.230 nan 0.000 0.433 19 L N 1.469 122.705 121.223 0.021 0.000 2.361 19 L HA 0.153 4.493 4.340 0.000 0.000 0.278 19 L C 0.906 177.762 176.870 -0.023 0.000 1.113 19 L CA 0.462 55.295 54.840 -0.012 0.000 0.849 19 L CB -0.436 41.616 42.059 -0.011 0.000 1.155 19 L HN 0.362 nan 8.230 nan 0.000 0.452 20 N N 2.515 121.183 118.700 -0.054 0.000 2.758 20 N HA -0.286 4.454 4.740 0.000 0.000 0.245 20 N C 0.545 176.041 175.510 -0.023 0.000 1.059 20 N CA 1.443 54.463 53.050 -0.051 0.000 0.900 20 N CB -0.734 37.730 38.487 -0.039 0.000 1.145 20 N HN 0.662 nan 8.380 nan 0.000 0.590 21 L N -0.770 120.452 121.223 -0.002 0.000 2.966 21 L HA 0.298 4.638 4.340 0.000 0.000 0.262 21 L C 1.243 178.140 176.870 0.046 0.000 1.165 21 L CA 0.003 54.853 54.840 0.016 0.000 0.978 21 L CB 0.475 42.544 42.059 0.016 0.000 1.337 21 L HN 0.168 nan 8.230 nan 0.000 0.563 22 L N -1.106 120.162 121.223 0.075 0.000 2.717 22 L HA 0.147 4.487 4.340 0.000 0.000 0.239 22 L C 2.269 179.322 176.870 0.305 0.000 1.086 22 L CA 0.180 55.135 54.840 0.192 0.000 0.897 22 L CB 0.359 42.585 42.059 0.278 0.000 1.214 22 L HN 0.159 nan 8.230 nan 0.000 0.508 23 R N 1.164 121.668 120.500 0.007 0.000 2.185 23 R HA -0.253 4.087 4.340 0.000 0.000 0.247 23 R C 1.729 178.109 176.300 0.134 0.000 1.159 23 R CA 1.928 57.889 56.100 -0.231 0.000 0.988 23 R CB -0.002 30.110 30.300 -0.314 0.000 0.871 23 R HN 0.389 nan 8.270 nan 0.000 0.458 24 E N 0.176 120.451 120.200 0.125 0.000 2.058 24 E HA -0.297 4.053 4.350 0.000 0.000 0.194 24 E C 2.017 178.708 176.600 0.152 0.000 0.997 24 E CA 1.615 58.079 56.400 0.107 0.000 0.801 24 E CB -0.255 29.481 29.700 0.060 0.000 0.746 24 E HN 0.568 nan 8.360 nan 0.000 0.450 25 Q N 0.834 120.745 119.800 0.184 0.000 2.135 25 Q HA -0.230 4.110 4.340 0.000 0.000 0.204 25 Q C 1.888 177.943 176.000 0.092 0.000 0.981 25 Q CA 1.480 57.335 55.803 0.087 0.000 0.856 25 Q CB -0.459 28.282 28.738 0.004 0.000 0.902 25 Q HN 0.266 nan 8.270 nan 0.000 0.425 26 F N 2.475 122.417 119.950 -0.013 0.000 2.087 26 F HA -0.253 4.274 4.527 -0.000 0.000 0.299 26 F C 2.304 178.099 175.800 -0.008 0.000 1.100 26 F CA 1.615 59.610 58.000 -0.010 0.000 1.226 26 F CB -0.855 38.140 39.000 -0.008 0.000 0.983 26 F HN 0.201 nan 8.300 nan 0.000 0.479 27 N N 0.594 119.409 118.700 0.192 0.000 2.006 27 N HA -0.166 4.574 4.740 0.000 0.000 0.196 27 N C 1.601 177.145 175.510 0.057 0.000 1.057 27 N CA 1.190 54.300 53.050 0.100 0.000 0.853 27 N CB -0.956 37.574 38.487 0.071 0.000 1.051 27 N HN 0.223 nan 8.380 nan 0.000 0.423 28 L N 1.867 123.115 121.223 0.042 0.000 3.097 28 L HA -0.010 4.330 4.340 0.000 0.000 0.268 28 L C 1.580 178.451 176.870 0.002 0.000 1.180 28 L CA 0.380 55.231 54.840 0.019 0.000 0.996 28 L CB -0.249 41.819 42.059 0.014 0.000 1.306 28 L HN 0.041 nan 8.230 nan 0.000 0.413 29 R N -0.558 119.942 120.500 0.000 0.000 2.317 29 R HA 0.153 4.493 4.340 0.000 0.000 0.208 29 R C 0.035 176.324 176.300 -0.018 0.000 0.914 29 R CA -0.019 56.065 56.100 -0.028 0.000 1.060 29 R CB 0.025 30.292 30.300 -0.056 0.000 1.015 29 R HN 0.310 nan 8.270 nan 0.000 0.498 30 M N 1.926 121.524 119.600 -0.004 0.000 2.108 30 M HA 0.084 4.564 4.480 0.000 0.000 0.347 30 M C 0.281 176.579 176.300 -0.004 0.000 1.326 30 M CA 0.080 55.379 55.300 -0.002 0.000 1.126 30 M CB 0.987 33.591 32.600 0.006 0.000 1.606 30 M HN -0.157 nan 8.290 nan 0.000 0.462 31 Q N 2.640 122.436 119.800 -0.007 0.000 2.870 31 Q HA 0.337 4.677 4.340 0.000 0.000 0.189 31 Q C 1.050 177.048 176.000 -0.002 0.000 1.161 31 Q CA 0.652 56.451 55.803 -0.007 0.000 1.248 31 Q CB -0.211 28.521 28.738 -0.009 0.000 1.302 31 Q HN 0.995 nan 8.270 nan 0.000 0.693 32 A N -1.485 121.334 122.820 -0.002 0.000 3.021 32 A HA -0.084 4.236 4.320 0.000 0.000 0.257 32 A C 0.729 178.314 177.584 0.002 0.000 1.277 32 A CA 1.336 53.373 52.037 0.000 0.000 1.012 32 A CB -2.336 16.665 19.000 0.001 0.000 1.147 32 A HN 1.940 nan 8.150 nan 0.000 0.861 33 A N -1.237 121.584 122.820 0.001 0.000 1.702 33 A HA 0.166 4.486 4.320 0.000 0.000 0.229 33 A C 0.388 177.975 177.584 0.005 0.000 1.240 33 A CA 1.430 53.469 52.037 0.004 0.000 0.725 33 A CB -1.506 17.496 19.000 0.004 0.000 1.188 33 A HN 1.960 nan 8.150 nan 0.000 0.251 34 S N 0.713 116.417 115.700 0.006 0.000 2.552 34 S HA 0.780 5.250 4.470 0.000 0.000 0.314 34 S C 0.895 175.501 174.600 0.010 0.000 1.099 34 S CA 0.288 58.493 58.200 0.008 0.000 1.070 34 S CB 1.735 64.939 63.200 0.007 0.000 0.998 34 S HN 2.310 nan 8.310 nan 0.000 0.474 35 G N 2.255 111.061 108.800 0.011 0.000 2.407 35 G HA2 -0.101 3.859 3.960 0.000 0.000 0.210 35 G HA3 -0.101 3.859 3.960 0.000 0.000 0.210 35 G C -0.584 174.326 174.900 0.015 0.000 1.015 35 G CA -0.839 44.270 45.100 0.014 0.000 0.807 35 G HN 0.493 nan 8.290 nan 0.000 0.539 36 Q N 0.369 120.177 119.800 0.013 0.000 2.324 36 Q HA 0.709 5.049 4.340 0.000 0.000 0.257 36 Q C 1.019 177.026 176.000 0.012 0.000 1.080 36 Q CA 0.121 55.932 55.803 0.013 0.000 0.907 36 Q CB 1.440 30.184 28.738 0.011 0.000 1.274 36 Q HN 0.511 nan 8.270 nan 0.000 0.434 37 L N 1.136 122.367 121.223 0.014 0.000 2.691 37 L HA 0.199 4.539 4.340 0.000 0.000 0.185 37 L C 0.509 177.385 176.870 0.011 0.000 1.081 37 L CA 0.333 55.180 54.840 0.012 0.000 0.865 37 L CB 0.615 42.682 42.059 0.013 0.000 1.370 37 L HN 0.473 nan 8.230 nan 0.000 0.488 38 Q N -0.969 118.839 119.800 0.014 0.000 2.604 38 Q HA 0.207 4.547 4.340 0.000 0.000 0.352 38 Q C -0.732 175.278 176.000 0.016 0.000 0.841 38 Q CA -0.463 55.347 55.803 0.012 0.000 0.752 38 Q CB 0.354 29.099 28.738 0.011 0.000 3.018 38 Q HN 0.133 nan 8.270 nan 0.000 0.247 39 Q N 1.812 121.623 119.800 0.018 0.000 3.107 39 Q HA 0.117 4.457 4.340 0.000 0.000 0.268 39 Q C -0.013 176.020 176.000 0.056 0.000 1.382 39 Q CA 0.128 55.946 55.803 0.025 0.000 0.927 39 Q CB -0.604 28.146 28.738 0.019 0.000 1.755 39 Q HN 0.241 nan 8.270 nan 0.000 0.545 40 S N 1.480 117.213 115.700 0.055 0.000 3.864 40 S HA -0.062 4.409 4.470 0.000 0.000 0.202 40 S C 0.297 174.967 174.600 0.117 0.000 1.402 40 S CA -0.457 57.783 58.200 0.067 0.000 1.072 40 S CB -0.556 62.671 63.200 0.044 0.000 1.383 40 S HN 0.414 nan 8.310 nan 0.000 0.458 41 H N 3.201 122.274 119.070 0.005 0.000 4.160 41 H HA 0.160 4.716 4.556 0.000 0.000 0.191 41 H C 0.113 175.444 175.328 0.005 0.000 1.546 41 H CA -0.501 55.550 56.048 0.004 0.000 1.415 41 H CB -0.692 29.073 29.762 0.005 0.000 1.703 41 H HN 0.348 nan 8.280 nan 0.000 0.771 42 L N 4.631 125.863 121.223 0.015 0.000 2.648 42 L HA 0.146 4.486 4.340 0.000 0.000 0.238 42 L C -0.574 176.240 176.870 -0.093 0.000 1.316 42 L CA 0.051 54.850 54.840 -0.068 0.000 1.241 42 L CB -0.611 41.437 42.059 -0.018 0.000 1.499 42 L HN 0.411 nan 8.230 nan 0.000 0.411 43 L N 1.335 122.418 121.223 -0.234 0.000 2.333 43 L HA 0.384 4.724 4.340 0.000 0.000 0.269 43 L C 0.549 177.305 176.870 -0.190 0.000 1.010 43 L CA -0.500 54.250 54.840 -0.150 0.000 0.818 43 L CB 2.401 44.441 42.059 -0.031 0.000 1.306 43 L HN 0.310 nan 8.230 nan 0.000 0.430 44 K N 2.484 122.826 120.400 -0.097 0.000 2.278 44 K HA 0.115 4.435 4.320 0.000 0.000 0.289 44 K C -0.244 176.319 176.600 -0.063 0.000 1.080 44 K CA 0.046 56.285 56.287 -0.080 0.000 0.934 44 K CB 0.893 33.361 32.500 -0.053 0.000 1.093 44 K HN 0.549 nan 8.250 nan 0.000 0.459 45 Q N 2.231 121.984 119.800 -0.078 0.000 2.391 45 Q HA 0.064 4.404 4.340 0.000 0.000 0.243 45 Q C 1.603 177.588 176.000 -0.025 0.000 0.874 45 Q CA 0.361 56.142 55.803 -0.037 0.000 0.950 45 Q CB 0.536 29.253 28.738 -0.034 0.000 1.103 45 Q HN 0.502 nan 8.270 nan 0.000 0.544 46 V N 0.884 120.777 119.914 -0.035 0.000 2.346 46 V HA -0.157 3.963 4.120 0.000 0.000 0.244 46 V C 2.007 178.094 176.094 -0.012 0.000 1.037 46 V CA 1.507 63.797 62.300 -0.017 0.000 1.029 46 V CB -0.379 31.436 31.823 -0.013 0.000 0.663 46 V HN 0.273 nan 8.190 nan 0.000 0.454 47 R N 0.468 120.955 120.500 -0.021 0.000 2.096 47 R HA -0.134 4.206 4.340 0.000 0.000 0.235 47 R C 2.365 178.658 176.300 -0.012 0.000 1.127 47 R CA 1.418 57.507 56.100 -0.018 0.000 0.968 47 R CB -0.624 29.658 30.300 -0.029 0.000 0.861 47 R HN 0.431 nan 8.270 nan 0.000 0.440 48 R N 1.055 121.548 120.500 -0.012 0.000 2.148 48 R HA -0.120 4.221 4.340 0.000 0.000 0.227 48 R C 1.863 178.161 176.300 -0.002 0.000 1.103 48 R CA 1.452 57.548 56.100 -0.006 0.000 0.983 48 R CB -0.152 30.146 30.300 -0.004 0.000 0.874 48 R HN 0.146 nan 8.270 nan 0.000 0.451 49 D N -0.298 120.100 120.400 -0.002 0.000 2.234 49 D HA -0.085 4.555 4.640 0.000 0.000 0.205 49 D C 1.645 177.947 176.300 0.003 0.000 0.962 49 D CA 0.728 54.729 54.000 0.002 0.000 0.855 49 D CB 0.307 41.109 40.800 0.003 0.000 0.951 49 D HN 0.109 nan 8.370 nan 0.000 0.500 50 V N 1.502 121.418 119.914 0.002 0.000 2.453 50 V HA -0.168 3.952 4.120 0.000 0.000 0.252 50 V C 1.922 178.018 176.094 0.004 0.000 1.068 50 V CA 1.392 63.695 62.300 0.004 0.000 1.070 50 V CB -0.987 30.838 31.823 0.004 0.000 0.664 50 V HN 0.279 nan 8.190 nan 0.000 0.461 51 A N -0.816 122.005 122.820 0.002 0.000 2.495 51 A HA 0.394 4.714 4.320 0.000 0.000 0.260 51 A C 1.500 179.086 177.584 0.003 0.000 1.608 51 A CA 0.720 52.758 52.037 0.002 0.000 0.834 51 A CB -0.007 18.993 19.000 0.001 0.000 1.526 51 A HN 0.457 nan 8.150 nan 0.000 0.578 52 R N -3.093 117.408 120.500 0.003 0.000 1.227 52 R HA -0.266 4.074 4.340 0.000 0.000 0.022 52 R C 1.380 177.682 176.300 0.004 0.000 0.961 52 R CA 1.759 57.861 56.100 0.003 0.000 1.953 52 R CB -2.258 28.044 30.300 0.004 0.000 0.169 52 R HN 0.944 nan 8.270 nan 0.000 0.722 53 V N 1.615 121.531 119.914 0.004 0.000 2.515 53 V HA -0.155 3.965 4.120 0.000 0.000 0.250 53 V C 2.209 178.305 176.094 0.004 0.000 1.058 53 V CA 2.535 64.838 62.300 0.004 0.000 1.064 53 V CB -0.289 31.537 31.823 0.005 0.000 0.675 53 V HN 0.338 nan 8.190 nan 0.000 0.461 54 K N 0.372 120.775 120.400 0.004 0.000 2.288 54 K HA -0.014 4.306 4.320 0.000 0.000 0.201 54 K C 1.068 177.670 176.600 0.003 0.000 1.048 54 K CA 1.217 57.506 56.287 0.004 0.000 0.956 54 K CB -0.411 32.091 32.500 0.003 0.000 0.746 54 K HN 0.668 nan 8.250 nan 0.000 0.461 55 T N -0.678 113.877 114.554 0.003 0.000 2.924 55 T HA 0.276 4.626 4.350 0.000 0.000 0.301 55 T C 1.049 175.750 174.700 0.003 0.000 1.120 55 T CA -0.041 62.060 62.100 0.002 0.000 0.940 55 T CB 0.457 69.326 68.868 0.002 0.000 1.591 55 T HN 0.114 nan 8.240 nan 0.000 0.578 56 L N -1.654 119.571 121.223 0.002 0.000 4.252 56 L HA -0.259 4.081 4.340 0.000 0.000 0.370 56 L C 1.855 178.727 176.870 0.002 0.000 0.743 56 L CA 1.146 55.987 54.840 0.003 0.000 2.767 56 L CB -1.525 40.535 42.059 0.003 0.000 0.809 56 L HN 0.547 nan 8.230 nan 0.000 0.696 57 L N 0.610 121.834 121.223 0.003 0.000 1.978 57 L HA -0.264 4.076 4.340 0.000 0.000 0.218 57 L C 1.960 178.832 176.870 0.002 0.000 1.075 57 L CA 3.007 57.849 54.840 0.002 0.000 0.767 57 L CB -0.818 41.242 42.059 0.003 0.000 0.890 57 L HN 0.462 nan 8.230 nan 0.000 0.434 58 N N -0.409 118.293 118.700 0.002 0.000 2.142 58 N HA -0.181 4.559 4.740 0.000 0.000 0.186 58 N C 1.740 177.251 175.510 0.002 0.000 1.023 58 N CA 1.510 54.562 53.050 0.002 0.000 0.852 58 N CB -0.144 38.344 38.487 0.002 0.000 0.998 58 N HN 0.544 nan 8.380 nan 0.000 0.424 59 E N 0.243 120.444 120.200 0.002 0.000 2.086 59 E HA -0.272 4.078 4.350 0.000 0.000 0.205 59 E C 1.750 178.351 176.600 0.002 0.000 1.027 59 E CA 1.582 57.983 56.400 0.002 0.000 0.830 59 E CB -0.082 29.620 29.700 0.002 0.000 0.751 59 E HN 0.489 nan 8.360 nan 0.000 0.456 60 K N 0.405 120.806 120.400 0.002 0.000 1.991 60 K HA -0.029 4.291 4.320 0.000 0.000 0.207 60 K C 2.239 178.840 176.600 0.002 0.000 1.045 60 K CA 0.892 57.180 56.287 0.002 0.000 0.937 60 K CB -0.256 32.245 32.500 0.002 0.000 0.720 60 K HN 0.040 nan 8.250 nan 0.000 0.438 61 A N 1.633 124.454 122.820 0.002 0.000 1.844 61 A HA -0.066 4.255 4.320 0.000 0.000 0.214 61 A C 1.857 179.442 177.584 0.001 0.000 1.217 61 A CA 2.031 54.069 52.037 0.001 0.000 0.644 61 A CB -1.340 17.661 19.000 0.002 0.000 0.850 61 A HN 0.438 nan 8.150 nan 0.000 0.456 62 G N -2.092 106.709 108.800 0.001 0.000 3.392 62 G HA2 0.522 4.482 3.960 0.000 0.000 0.188 62 G HA3 0.522 4.482 3.960 0.000 0.000 0.188 62 G C 0.679 175.580 174.900 0.001 0.000 1.485 62 G CA 0.328 45.428 45.100 0.001 0.000 0.943 62 G HN 1.056 nan 8.290 nan 0.000 0.627 63 A N 0.000 122.821 122.820 0.001 0.000 2.254 63 A HA 0.000 4.320 4.320 0.000 0.000 0.244 63 A CA 0.000 52.038 52.037 0.001 0.000 0.836 63 A CB 0.000 19.001 19.000 0.001 0.000 0.831 63 A HN 0.000 nan 8.150 nan 0.000 0.486