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 2j28_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 0.194 120.598 120.400 0.007 0.000 2.218 2 K HA 0.652 4.972 4.320 -0.000 0.000 0.222 2 K C 1.303 177.907 176.600 0.007 0.000 1.030 2 K CA 1.446 57.737 56.287 0.008 0.000 0.946 2 K CB -0.410 32.095 32.500 0.008 0.000 1.000 2 K HN 0.659 nan 8.250 nan 0.000 0.461 3 A N -0.110 122.713 122.820 0.006 0.000 2.290 3 A HA 0.275 4.595 4.320 -0.000 0.000 0.204 3 A C 1.461 179.048 177.584 0.005 0.000 2.001 3 A CA 0.128 52.168 52.037 0.006 0.000 1.643 3 A CB -0.534 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 0.964 121.366 120.400 0.004 0.000 2.211 4 K HA -0.002 4.318 4.320 -0.000 0.000 0.203 4 K C 1.667 178.270 176.600 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 1.848 178.450 176.600 0.004 0.000 0.998 5 E CA 1.001 57.404 56.400 0.004 0.000 0.818 5 E CB -0.234 29.469 29.700 0.005 0.000 0.741 5 E HN 0.316 nan 8.360 nan 0.000 0.477 6 L N 1.032 122.258 121.223 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 55.755 54.840 0.004 0.000 0.752 6 L CB -0.345 41.717 42.059 0.004 0.000 0.899 6 L HN 0.069 nan 8.230 nan 0.000 0.433 7 R N 0.859 121.361 120.500 0.003 0.000 2.288 7 R HA 0.154 4.494 4.340 -0.000 0.000 0.330 7 R C -0.480 175.821 176.300 0.003 0.000 1.069 7 R CA 0.082 56.184 56.100 0.003 0.000 0.941 7 R CB 0.480 30.782 30.300 0.003 0.000 0.998 7 R HN 0.339 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 -0.690 175.912 176.600 0.002 0.000 1.288 8 E CA -0.864 55.538 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 0.361 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 0.742 57.030 56.287 0.002 0.000 0.961 9 K CB 0.327 32.828 32.500 0.002 0.000 1.220 9 K HN 0.217 nan 8.250 nan 0.000 0.491 10 S N -0.323 115.378 115.700 0.002 0.000 2.847 10 S HA 0.204 4.674 4.470 -0.000 0.000 0.254 10 S C -1.157 173.445 174.600 0.002 0.000 1.039 10 S CA -0.581 57.620 58.200 0.002 0.000 1.113 10 S CB 0.601 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 3.102 123.017 119.914 0.002 0.000 2.488 11 V HA 0.270 4.390 4.120 -0.000 0.000 0.277 11 V C 1.472 177.567 176.094 0.003 0.000 1.046 11 V CA -0.160 62.141 62.300 0.002 0.000 0.986 11 V CB 1.375 33.199 31.823 0.002 0.000 0.989 11 V HN 0.520 nan 8.190 nan 0.000 0.475 12 E N 2.749 122.951 120.200 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 57.327 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 0.836 121.038 120.200 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 1.682 58.084 56.400 0.003 0.000 0.818 13 E CB -0.437 29.264 29.700 0.002 0.000 0.749 13 E HN 0.418 nan 8.360 nan 0.000 0.453 14 L N 0.430 121.656 121.223 0.004 0.000 2.189 14 L HA -0.162 4.178 4.340 -0.000 0.000 0.214 14 L C 1.556 178.430 176.870 0.007 0.000 1.097 14 L CA 1.277 56.120 54.840 0.005 0.000 0.764 14 L CB -0.859 41.203 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 0.528 176.045 175.510 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 38.332 38.487 0.008 0.000 1.456 15 N HN 0.073 nan 8.380 nan 0.000 0.547 16 T N -0.944 113.616 114.554 0.011 0.000 3.337 16 T HA 0.066 4.416 4.350 -0.000 0.000 0.299 16 T C 0.820 175.530 174.700 0.017 0.000 0.998 16 T CA -0.336 61.771 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 0.316 nan 8.240 nan 0.000 0.508 17 E N 1.313 121.525 120.200 0.020 0.000 2.273 17 E HA -0.116 4.234 4.350 -0.000 0.000 0.198 17 E C 1.695 178.322 176.600 0.045 0.000 1.002 17 E CA 0.666 57.082 56.400 0.026 0.000 0.828 17 E CB -0.315 29.399 29.700 0.023 0.000 0.747 17 E HN 0.448 nan 8.360 nan 0.000 0.491 18 L N 0.262 121.515 121.223 0.049 0.000 2.005 18 L HA 0.028 4.368 4.340 -0.000 0.000 0.207 18 L C 1.488 178.393 176.870 0.058 0.000 1.072 18 L CA 0.566 55.454 54.840 0.081 0.000 0.744 18 L CB -1.745 40.356 42.059 0.071 0.000 0.895 18 L HN 0.185 nan 8.230 nan 0.000 0.433 19 L N 1.470 122.706 121.223 0.021 0.000 2.361 19 L HA 0.152 4.492 4.340 -0.000 0.000 0.278 19 L C 0.907 177.764 176.870 -0.023 0.000 1.113 19 L CA 0.463 55.296 54.840 -0.012 0.000 0.849 19 L CB -0.438 41.614 42.059 -0.011 0.000 1.155 19 L HN 0.362 nan 8.230 nan 0.000 0.452 20 N N 2.515 121.182 118.700 -0.054 0.000 2.758 20 N HA -0.286 4.454 4.740 -0.000 0.000 0.245 20 N C 0.546 176.042 175.510 -0.023 0.000 1.059 20 N CA 1.443 54.462 53.050 -0.051 0.000 0.900 20 N CB -0.732 37.731 38.487 -0.039 0.000 1.145 20 N HN 0.662 nan 8.380 nan 0.000 0.590 21 L N -0.771 120.451 121.223 -0.002 0.000 2.966 21 L HA 0.297 4.637 4.340 -0.000 0.000 0.262 21 L C 1.245 178.142 176.870 0.046 0.000 1.165 21 L CA 0.003 54.853 54.840 0.016 0.000 0.978 21 L CB 0.474 42.543 42.059 0.016 0.000 1.337 21 L HN 0.169 nan 8.230 nan 0.000 0.563 22 L N -1.104 120.164 121.223 0.075 0.000 2.717 22 L HA 0.147 4.487 4.340 -0.000 0.000 0.239 22 L C 2.270 179.323 176.870 0.305 0.000 1.086 22 L CA 0.180 55.135 54.840 0.192 0.000 0.897 22 L CB 0.358 42.584 42.059 0.278 0.000 1.214 22 L HN 0.159 nan 8.230 nan 0.000 0.508 23 R N 1.163 121.667 120.500 0.007 0.000 2.185 23 R HA -0.252 4.088 4.340 -0.000 0.000 0.247 23 R C 1.729 178.110 176.300 0.134 0.000 1.159 23 R CA 1.927 57.888 56.100 -0.231 0.000 0.988 23 R CB -0.001 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 0.178 120.453 120.200 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 0.153 0.000 0.997 24 E CA 1.615 58.079 56.400 0.107 0.000 0.801 24 E CB -0.256 29.480 29.700 0.060 0.000 0.746 24 E HN 0.568 nan 8.360 nan 0.000 0.450 25 Q N 0.837 120.747 119.800 0.184 0.000 2.135 25 Q HA -0.231 4.109 4.340 -0.000 0.000 0.204 25 Q C 1.889 177.945 176.000 0.092 0.000 0.981 25 Q CA 1.486 57.341 55.803 0.087 0.000 0.856 25 Q CB -0.462 28.279 28.738 0.004 0.000 0.902 25 Q HN 0.266 nan 8.270 nan 0.000 0.425 26 F N 2.472 122.415 119.950 -0.013 0.000 2.087 26 F HA -0.254 4.273 4.527 0.000 0.000 0.299 26 F C 2.306 178.101 175.800 -0.008 0.000 1.100 26 F CA 1.618 59.612 58.000 -0.010 0.000 1.226 26 F CB -0.859 38.136 39.000 -0.008 0.000 0.983 26 F HN 0.201 nan 8.300 nan 0.000 0.479 27 N N 0.593 119.408 118.700 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 1.191 54.301 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 0.222 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 -0.009 4.331 4.340 -0.000 0.000 0.268 28 L C 1.578 178.449 176.870 0.002 0.000 1.180 28 L CA 0.379 55.230 54.840 0.019 0.000 0.996 28 L CB -0.248 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 -0.556 119.944 120.500 0.000 0.000 2.317 29 R HA 0.153 4.493 4.340 -0.000 0.000 0.208 29 R C 0.033 176.322 176.300 -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 30.291 30.300 -0.056 0.000 1.015 29 R HN 0.310 nan 8.270 nan 0.000 0.498 30 M N 1.925 121.523 119.600 -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 0.077 55.376 55.300 -0.002 0.000 1.126 30 M CB 0.991 33.594 32.600 0.006 0.000 1.606 30 M HN -0.157 nan 8.290 nan 0.000 0.462 31 Q N 2.639 122.435 119.800 -0.007 0.000 2.870 31 Q HA 0.336 4.676 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 -0.212 28.520 28.738 -0.009 0.000 1.302 31 Q HN 0.996 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 0.730 178.315 177.584 0.002 0.000 1.277 32 A CA 1.337 53.375 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 1.941 nan 8.150 nan 0.000 0.861 33 A N -1.238 121.583 122.820 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 -1.509 17.493 19.000 0.004 0.000 1.188 33 A HN 1.960 nan 8.150 nan 0.000 0.251 34 S N 0.709 116.413 115.700 0.006 0.000 2.552 34 S HA 0.780 5.250 4.470 -0.000 0.000 0.314 34 S C 0.897 175.503 174.600 0.010 0.000 1.099 34 S CA 0.288 58.493 58.200 0.008 0.000 1.070 34 S CB 1.734 64.939 63.200 0.007 0.000 0.998 34 S HN 2.309 nan 8.310 nan 0.000 0.474 35 G N 2.254 111.061 108.800 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 -0.583 174.326 174.900 0.015 0.000 1.015 35 G CA -0.838 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 0.370 120.177 119.800 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 1.441 30.185 28.738 0.011 0.000 1.274 36 Q HN 0.511 nan 8.270 nan 0.000 0.434 37 L N 1.135 122.366 121.223 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 0.334 55.181 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 0.474 nan 8.230 nan 0.000 0.488 38 Q N -0.971 118.838 119.800 0.014 0.000 2.604 38 Q HA 0.206 4.546 4.340 -0.000 0.000 0.352 38 Q C -0.732 175.277 176.000 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 29.098 28.738 0.011 0.000 3.018 38 Q HN 0.132 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 0.118 4.458 4.340 -0.000 0.000 0.268 39 Q C -0.014 176.020 176.000 0.056 0.000 1.382 39 Q CA 0.128 55.946 55.803 0.025 0.000 0.927 39 Q CB -0.603 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 1.481 117.213 115.700 0.055 0.000 3.864 40 S HA -0.061 4.409 4.470 -0.000 0.000 0.202 40 S C 0.295 174.965 174.600 0.117 0.000 1.402 40 S CA -0.457 57.783 58.200 0.067 0.000 1.072 40 S CB -0.555 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 3.213 122.286 119.070 0.005 0.000 4.160 41 H HA 0.161 4.717 4.556 -0.000 0.000 0.191 41 H C 0.114 175.445 175.328 0.005 0.000 1.546 41 H CA -0.502 55.548 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 4.630 125.862 121.223 0.015 0.000 2.648 42 L HA 0.146 4.486 4.340 -0.000 0.000 0.238 42 L C -0.574 176.241 176.870 -0.093 0.000 1.316 42 L CA 0.052 54.852 54.840 -0.068 0.000 1.241 42 L CB -0.613 41.435 42.059 -0.018 0.000 1.499 42 L HN 0.411 nan 8.230 nan 0.000 0.411 43 L N 1.334 122.417 121.223 -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 -0.032 0.000 1.306 43 L HN 0.310 nan 8.230 nan 0.000 0.430 44 K N 2.485 122.827 120.400 -0.097 0.000 2.278 44 K HA 0.114 4.434 4.320 -0.000 0.000 0.289 44 K C -0.243 176.319 176.600 -0.063 0.000 1.080 44 K CA 0.047 56.286 56.287 -0.080 0.000 0.934 44 K CB 0.891 33.359 32.500 -0.053 0.000 1.093 44 K HN 0.549 nan 8.250 nan 0.000 0.459 45 Q N 2.228 121.981 119.800 -0.078 0.000 2.391 45 Q HA 0.064 4.404 4.340 -0.000 0.000 0.243 45 Q C 1.603 177.589 176.000 -0.025 0.000 0.874 45 Q CA 0.361 56.141 55.803 -0.037 0.000 0.950 45 Q CB 0.536 29.254 28.738 -0.034 0.000 1.103 45 Q HN 0.502 nan 8.270 nan 0.000 0.544 46 V N 0.882 120.776 119.914 -0.035 0.000 2.346 46 V HA -0.156 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 0.467 120.955 120.500 -0.021 0.000 2.096 47 R HA -0.133 4.207 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 1.414 57.504 56.100 -0.018 0.000 0.968 47 R CB -0.623 29.660 30.300 -0.029 0.000 0.861 47 R HN 0.431 nan 8.270 nan 0.000 0.440 48 R N 1.056 121.549 120.500 -0.012 0.000 2.148 48 R HA -0.119 4.221 4.340 -0.000 0.000 0.227 48 R C 1.862 178.161 176.300 -0.002 0.000 1.103 48 R CA 1.448 57.544 56.100 -0.006 0.000 0.983 48 R CB -0.151 30.147 30.300 -0.004 0.000 0.874 48 R HN 0.145 nan 8.270 nan 0.000 0.451 49 D N -0.297 120.102 120.400 -0.002 0.000 2.234 49 D HA -0.085 4.555 4.640 -0.000 0.000 0.205 49 D C 1.646 177.948 176.300 0.003 0.000 0.962 49 D CA 0.729 54.730 54.000 0.002 0.000 0.855 49 D CB 0.308 41.109 40.800 0.003 0.000 0.951 49 D HN 0.108 nan 8.370 nan 0.000 0.500 50 V N 1.506 121.421 119.914 0.002 0.000 2.453 50 V HA -0.169 3.951 4.120 -0.000 0.000 0.252 50 V C 1.923 178.019 176.094 0.004 0.000 1.068 50 V CA 1.396 63.698 62.300 0.004 0.000 1.070 50 V CB -0.988 30.837 31.823 0.004 0.000 0.664 50 V HN 0.279 nan 8.190 nan 0.000 0.461 51 A N -0.818 122.003 122.820 0.002 0.000 2.495 51 A HA 0.393 4.713 4.320 -0.000 0.000 0.260 51 A C 1.501 179.086 177.584 0.003 0.000 1.608 51 A CA 0.722 52.760 52.037 0.002 0.000 0.834 51 A CB -0.008 18.992 19.000 0.001 0.000 1.526 51 A HN 0.458 nan 8.150 nan 0.000 0.578 52 R N -3.094 117.407 120.500 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 1.614 121.530 119.914 0.004 0.000 2.515 53 V HA -0.155 3.965 4.120 -0.000 0.000 0.250 53 V C 2.209 178.306 176.094 0.004 0.000 1.058 53 V CA 2.535 64.837 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 0.374 120.777 120.400 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 1.219 57.509 56.287 0.004 0.000 0.956 54 K CB -0.413 32.089 32.500 0.003 0.000 0.746 54 K HN 0.668 nan 8.250 nan 0.000 0.461 55 T N -0.678 113.878 114.554 0.003 0.000 2.924 55 T HA 0.276 4.626 4.350 -0.000 0.000 0.301 55 T C 1.050 175.751 174.700 0.003 0.000 1.120 55 T CA -0.041 62.061 62.100 0.002 0.000 0.940 55 T CB 0.456 69.325 68.868 0.002 0.000 1.591 55 T HN 0.114 nan 8.240 nan 0.000 0.578 56 L N -1.655 119.569 121.223 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 55.988 54.840 0.003 0.000 2.767 56 L CB -1.526 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 0.609 121.834 121.223 0.003 0.000 1.978 57 L HA -0.264 4.076 4.340 -0.000 0.000 0.218 57 L C 1.961 178.832 176.870 0.002 0.000 1.075 57 L CA 3.007 57.848 54.840 0.002 0.000 0.767 57 L CB -0.818 41.243 42.059 0.003 0.000 0.890 57 L HN 0.462 nan 8.230 nan 0.000 0.434 58 N N -0.410 118.291 118.700 0.002 0.000 2.142 58 N HA -0.181 4.559 4.740 -0.000 0.000 0.186 58 N C 1.739 177.250 175.510 0.002 0.000 1.023 58 N CA 1.506 54.557 53.050 0.002 0.000 0.852 58 N CB -0.143 38.345 38.487 0.002 0.000 0.998 58 N HN 0.543 nan 8.380 nan 0.000 0.424 59 E N 0.246 120.447 120.200 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 1.584 57.985 56.400 0.002 0.000 0.830 59 E CB -0.082 29.619 29.700 0.002 0.000 0.751 59 E HN 0.489 nan 8.360 nan 0.000 0.456 60 K N 0.407 120.808 120.400 0.002 0.000 1.991 60 K HA -0.030 4.290 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 0.894 57.182 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 -0.065 4.255 4.320 -0.000 0.000 0.214 61 A C 1.858 179.443 177.584 0.001 0.000 1.217 61 A CA 2.030 54.068 52.037 0.001 0.000 0.644 61 A CB -1.340 17.660 19.000 0.002 0.000 0.850 61 A HN 0.438 nan 8.150 nan 0.000 0.456 62 G N -2.090 106.711 108.800 0.001 0.000 3.392 62 G HA2 0.521 4.481 3.960 -0.000 0.000 0.188 62 G HA3 0.521 4.481 3.960 -0.000 0.000 0.188 62 G C 0.680 175.581 174.900 0.001 0.000 1.485 62 G CA 0.327 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