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 2ad8_1_B DATA FIRST_RESID 1 DATA SEQUENCE YDGQNcKEPG NcWENKPGYP EKIAGSKYDP KHDPVELNKQ EESIKAMDAR DATA SEQUENCE NAKRIANAKS SGNFVFDVK 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 Y HA 0.000 nan 4.550 nan 0.000 0.000 1 Y C 0.000 175.845 175.900 -0.092 0.000 0.000 1 Y CA 0.000 58.017 58.100 -0.138 0.000 0.000 1 Y CB 0.000 38.335 38.460 -0.208 0.000 0.000 2 D N 1.904 122.193 120.400 -0.185 0.000 2.431 2 D HA 0.303 4.949 4.640 0.011 0.000 0.213 2 D C 1.630 177.751 176.300 -0.298 0.000 1.130 2 D CA 0.374 54.219 54.000 -0.259 0.000 0.834 2 D CB 0.316 41.046 40.800 -0.116 0.000 0.985 2 D HN 1.112 nan 8.370 nan 0.000 0.504 3 G N 0.794 109.400 108.800 -0.324 0.000 2.155 3 G HA2 -0.325 3.642 3.960 0.011 0.000 0.257 3 G HA3 -0.325 3.642 3.960 0.011 0.000 0.257 3 G C 0.897 175.788 174.900 -0.016 0.000 0.983 3 G CA 0.446 45.465 45.100 -0.136 0.000 0.676 3 G HN 0.362 nan 8.290 nan 0.000 0.528 4 Q N -0.319 119.472 119.800 -0.014 0.000 2.247 4 Q HA 0.150 4.496 4.340 0.011 0.000 0.211 4 Q C 0.689 176.701 176.000 0.021 0.000 0.861 4 Q CA 0.039 55.843 55.803 0.001 0.000 0.949 4 Q CB 0.322 29.051 28.738 -0.016 0.000 1.115 4 Q HN 0.747 nan 8.270 nan 0.000 0.507 5 N N 0.759 119.483 118.700 0.039 0.000 2.589 5 N HA 0.198 4.945 4.740 0.011 0.000 0.232 5 N C -1.148 174.392 175.510 0.051 0.000 1.015 5 N CA -0.234 52.838 53.050 0.036 0.000 0.931 5 N CB 0.572 39.076 38.487 0.027 0.000 1.150 5 N HN -0.007 nan 8.380 nan 0.000 0.512 6 c N 3.499 122.127 118.600 0.046 0.000 2.295 6 c HA 0.247 4.824 4.570 0.011 0.000 0.331 6 c C 1.626 175.744 174.090 0.046 0.000 1.280 6 c CA -0.828 55.535 56.329 0.056 0.000 1.746 6 c CB 0.676 43.217 42.510 0.052 0.000 2.328 6 c HN 0.756 nan 8.230 nan 0.000 0.521 7 K N 1.473 121.906 120.400 0.054 0.000 2.296 7 K HA 0.143 4.470 4.320 0.011 0.000 0.200 7 K C 0.091 176.716 176.600 0.041 0.000 1.048 7 K CA 0.964 57.278 56.287 0.045 0.000 0.966 7 K CB 0.468 33.000 32.500 0.053 0.000 0.754 7 K HN 0.798 nan 8.250 nan 0.000 0.466 8 E N 0.426 120.654 120.200 0.047 0.000 2.392 8 E HA 0.296 4.652 4.350 0.011 0.000 0.279 8 E C -2.902 173.722 176.600 0.040 0.000 0.964 8 E CA -2.878 53.545 56.400 0.039 0.000 0.777 8 E CB 2.081 31.804 29.700 0.038 0.000 1.249 8 E HN -0.155 nan 8.360 nan 0.000 0.449 9 P HA 0.035 nan 4.420 nan 0.000 0.263 9 P C 0.549 177.870 177.300 0.035 0.000 1.195 9 P CA 1.110 64.228 63.100 0.030 0.000 0.762 9 P CB 0.331 32.045 31.700 0.023 0.000 0.799 10 G N 2.276 111.101 108.800 0.040 0.000 2.179 10 G HA2 -0.241 3.726 3.960 0.011 0.000 0.260 10 G HA3 -0.241 3.726 3.960 0.011 0.000 0.260 10 G C 0.275 175.211 174.900 0.060 0.000 0.977 10 G CA -0.209 44.917 45.100 0.044 0.000 0.641 10 G HN 0.650 nan 8.290 nan 0.000 0.533 11 N N -0.115 118.628 118.700 0.071 0.000 2.664 11 N HA 0.466 5.213 4.740 0.011 0.000 0.257 11 N C 0.390 175.974 175.510 0.123 0.000 1.108 11 N CA -0.004 53.104 53.050 0.097 0.000 0.822 11 N CB 0.450 38.985 38.487 0.080 0.000 1.199 11 N HN 0.162 nan 8.380 nan 0.000 0.529 12 c N 2.029 120.727 118.600 0.164 0.000 3.255 12 c HA 0.292 4.868 4.570 0.011 0.000 0.282 12 c C 0.625 174.868 174.090 0.255 0.000 1.441 12 c CA -1.074 55.359 56.329 0.173 0.000 1.785 12 c CB -2.024 40.571 42.510 0.141 0.000 2.583 12 c HN 0.742 nan 8.230 nan 0.000 0.615 13 W N 3.146 124.490 121.300 0.073 0.000 2.181 13 W HA 0.395 5.062 4.660 0.011 0.000 0.335 13 W C -0.037 176.377 176.519 -0.175 0.000 1.310 13 W CA 0.978 58.298 57.345 -0.042 0.000 1.226 13 W CB 0.432 29.837 29.460 -0.091 0.000 1.155 13 W HN 0.296 nan 8.180 nan 0.000 0.565 14 E N 3.958 123.168 120.200 -1.650 0.000 2.331 14 E HA 0.093 4.449 4.350 0.011 0.000 0.275 14 E C -0.577 174.696 176.600 -2.212 0.000 0.895 14 E CA -1.124 54.403 56.400 -1.455 0.000 0.753 14 E CB 1.318 30.640 29.700 -0.629 0.000 1.216 14 E HN 0.468 nan 8.360 nan 0.000 0.434 15 N N 2.150 119.928 118.700 -1.536 0.000 2.518 15 N HA 0.075 4.822 4.740 0.011 0.000 0.266 15 N C -0.545 174.683 175.510 -0.470 0.000 1.196 15 N CA -0.079 52.437 53.050 -0.890 0.000 0.947 15 N CB 0.977 39.309 38.487 -0.258 0.000 1.098 15 N HN 0.284 nan 8.380 nan 0.000 0.450 16 K N 1.188 121.432 120.400 -0.259 0.000 2.295 16 K HA 0.179 4.505 4.320 0.011 0.000 0.270 16 K C -2.030 174.667 176.600 0.162 0.000 1.011 16 K CA -1.318 54.941 56.287 -0.048 0.000 0.953 16 K CB 0.269 32.711 32.500 -0.096 0.000 0.956 16 K HN 0.521 nan 8.250 nan 0.000 0.477 17 P HA -0.124 nan 4.420 nan 0.000 0.261 17 P C 0.491 177.884 177.300 0.155 0.000 1.183 17 P CA 0.856 64.023 63.100 0.111 0.000 0.761 17 P CB 0.502 32.245 31.700 0.071 0.000 0.785 18 G N 2.105 110.939 108.800 0.056 0.000 2.194 18 G HA2 -0.221 3.745 3.960 0.011 0.000 0.236 18 G HA3 -0.221 3.745 3.960 0.011 0.000 0.236 18 G C -0.415 174.347 174.900 -0.229 0.000 0.987 18 G CA -0.342 44.700 45.100 -0.096 0.000 0.635 18 G HN 0.502 nan 8.290 nan 0.000 0.520 19 Y N 1.808 122.147 120.300 0.065 0.000 2.487 19 Y HA 0.603 5.160 4.550 0.011 0.000 0.337 19 Y C -1.690 174.273 175.900 0.106 0.000 1.076 19 Y CA -2.090 56.084 58.100 0.123 0.000 1.115 19 Y CB 1.713 40.224 38.460 0.084 0.000 1.235 19 Y HN -0.019 nan 8.280 nan 0.000 0.468 20 P HA 0.095 nan 4.420 nan 0.000 0.274 20 P C -0.437 177.007 177.300 0.240 0.000 1.231 20 P CA -0.097 63.129 63.100 0.209 0.000 0.790 20 P CB 1.335 33.151 31.700 0.194 0.000 0.951 21 E N 1.063 121.374 120.200 0.185 0.000 2.152 21 E HA -0.076 4.281 4.350 0.011 0.000 0.192 21 E C 0.188 176.947 176.600 0.264 0.000 0.983 21 E CA 1.108 57.651 56.400 0.240 0.000 0.818 21 E CB 0.057 29.846 29.700 0.148 0.000 0.758 21 E HN 0.476 nan 8.360 nan 0.000 0.467 22 K N 0.682 121.181 120.400 0.165 0.000 2.397 22 K HA 0.278 4.604 4.320 0.011 0.000 0.253 22 K C 0.655 177.318 176.600 0.105 0.000 0.932 22 K CA -0.220 56.129 56.287 0.104 0.000 0.795 22 K CB 1.978 34.517 32.500 0.066 0.000 1.159 22 K HN -0.002 nan 8.250 nan 0.000 0.424 23 I N -0.860 119.762 120.570 0.088 0.000 3.226 23 I HA 0.159 4.336 4.170 0.011 0.000 0.277 23 I C 0.789 176.941 176.117 0.057 0.000 1.243 23 I CA -0.030 61.336 61.300 0.109 0.000 1.459 23 I CB 0.227 38.299 38.000 0.120 0.000 1.093 23 I HN 0.343 nan 8.210 nan 0.000 0.453 24 A N 2.069 124.905 122.820 0.028 0.000 2.524 24 A HA 0.417 4.743 4.320 0.011 0.000 0.250 24 A C 1.490 179.079 177.584 0.008 0.000 1.078 24 A CA 0.667 52.709 52.037 0.008 0.000 0.761 24 A CB -0.689 18.313 19.000 0.004 0.000 1.012 24 A HN 1.017 nan 8.150 nan 0.000 0.500 25 G N 1.644 110.441 108.800 -0.004 0.000 2.176 25 G HA2 -0.188 3.779 3.960 0.011 0.000 0.253 25 G HA3 -0.188 3.779 3.960 0.011 0.000 0.253 25 G C 0.593 175.480 174.900 -0.021 0.000 0.979 25 G CA 1.011 46.105 45.100 -0.011 0.000 0.641 25 G HN 2.118 nan 8.290 nan 0.000 0.530 26 S N -0.523 115.166 115.700 -0.017 0.000 2.758 26 S HA 0.656 5.132 4.470 0.011 0.000 0.292 26 S C 1.362 175.894 174.600 -0.113 0.000 1.131 26 S CA 0.225 58.393 58.200 -0.055 0.000 0.997 26 S CB 1.415 64.612 63.200 -0.007 0.000 1.111 26 S HN 0.745 nan 8.310 nan 0.000 0.552 27 K N -0.760 119.483 120.400 -0.262 0.000 2.515 27 K HA -0.034 4.292 4.320 0.011 0.000 0.196 27 K C 0.064 176.487 176.600 -0.295 0.000 1.038 27 K CA 1.096 57.185 56.287 -0.329 0.000 0.967 27 K CB -0.514 31.701 32.500 -0.475 0.000 0.780 27 K HN 0.642 nan 8.250 nan 0.000 0.483 28 Y N 1.446 121.758 120.300 0.020 0.000 2.555 28 Y HA 0.195 4.752 4.550 0.011 0.000 0.259 28 Y C -0.007 175.884 175.900 -0.014 0.000 1.179 28 Y CA -1.693 56.421 58.100 0.024 0.000 1.230 28 Y CB -0.116 38.385 38.460 0.069 0.000 1.146 28 Y HN 0.088 nan 8.280 nan 0.000 0.526 29 D N 3.292 123.732 120.400 0.066 0.000 2.389 29 D HA -0.007 4.640 4.640 0.011 0.000 0.263 29 D C -1.342 174.919 176.300 -0.064 0.000 1.255 29 D CA -1.113 52.885 54.000 -0.004 0.000 0.914 29 D CB 1.373 42.159 40.800 -0.025 0.000 1.116 29 D HN 0.148 nan 8.370 nan 0.000 0.502 30 P HA -0.121 nan 4.420 nan 0.000 0.223 30 P C -0.236 176.842 177.300 -0.369 0.000 1.151 30 P CA 0.404 63.295 63.100 -0.349 0.000 0.787 30 P CB 0.144 31.418 31.700 -0.709 0.000 0.788 31 K N -0.018 120.226 120.400 -0.259 0.000 3.451 31 K HA -0.148 4.179 4.320 0.011 0.000 0.273 31 K C -0.214 176.335 176.600 -0.085 0.000 0.944 31 K CA 0.304 56.514 56.287 -0.129 0.000 0.734 31 K CB -1.758 30.704 32.500 -0.064 0.000 1.437 31 K HN 0.496 nan 8.250 nan 0.000 0.454 32 H N 1.124 120.197 119.070 0.005 0.000 2.764 32 H HA 0.015 4.578 4.556 0.011 0.000 0.341 32 H C 0.474 175.803 175.328 0.001 0.000 1.072 32 H CA -0.121 55.928 56.048 0.002 0.000 1.444 32 H CB 0.651 30.411 29.762 -0.002 0.000 1.458 32 H HN 0.246 nan 8.280 nan 0.000 0.572 33 D N 4.146 124.629 120.400 0.138 0.000 2.325 33 D HA 0.049 4.696 4.640 0.011 0.000 0.251 33 D C -1.680 174.651 176.300 0.052 0.000 1.196 33 D CA -1.688 52.353 54.000 0.069 0.000 0.866 33 D CB 1.390 42.218 40.800 0.048 0.000 1.101 33 D HN 0.212 nan 8.370 nan 0.000 0.476 34 P HA -0.183 nan 4.420 nan 0.000 0.216 34 P C 1.563 178.869 177.300 0.011 0.000 1.154 34 P CA 0.689 63.803 63.100 0.024 0.000 0.865 34 P CB 0.371 32.083 31.700 0.019 0.000 0.789 35 V N -0.371 119.550 119.914 0.011 0.000 2.358 35 V HA -0.217 3.910 4.120 0.011 0.000 0.246 35 V C 2.475 178.569 176.094 -0.000 0.000 1.047 35 V CA 1.944 64.247 62.300 0.005 0.000 1.035 35 V CB -1.148 30.678 31.823 0.006 0.000 0.658 35 V HN 0.089 nan 8.190 nan 0.000 0.452 36 E N 0.476 120.677 120.200 0.002 0.000 2.110 36 E HA -0.171 4.185 4.350 0.011 0.000 0.193 36 E C 2.011 178.596 176.600 -0.025 0.000 0.988 36 E CA 1.303 57.699 56.400 -0.006 0.000 0.804 36 E CB -0.372 29.329 29.700 0.003 0.000 0.745 36 E HN 0.569 nan 8.360 nan 0.000 0.458 37 L N 0.459 121.664 121.223 -0.030 0.000 2.201 37 L HA -0.101 4.245 4.340 0.011 0.000 0.212 37 L C 1.459 178.307 176.870 -0.037 0.000 1.105 37 L CA 0.760 55.569 54.840 -0.052 0.000 0.775 37 L CB -0.323 41.707 42.059 -0.049 0.000 0.913 37 L HN 0.133 nan 8.230 nan 0.000 0.440 38 N N -0.115 118.573 118.700 -0.021 0.000 2.336 38 N HA -0.026 4.720 4.740 0.011 0.000 0.189 38 N C 1.427 176.928 175.510 -0.015 0.000 1.113 38 N CA 0.294 53.334 53.050 -0.017 0.000 0.858 38 N CB 0.257 38.738 38.487 -0.010 0.000 0.970 38 N HN 0.351 nan 8.380 nan 0.000 0.471 39 K N 1.030 121.420 120.400 -0.016 0.000 2.103 39 K HA -0.122 4.205 4.320 0.011 0.000 0.207 39 K C 1.752 178.345 176.600 -0.012 0.000 1.048 39 K CA 1.093 57.373 56.287 -0.012 0.000 0.930 39 K CB 0.059 32.552 32.500 -0.012 0.000 0.716 39 K HN 0.304 nan 8.250 nan 0.000 0.444 40 Q N 0.451 120.241 119.800 -0.017 0.000 2.084 40 Q HA -0.201 4.145 4.340 0.011 0.000 0.202 40 Q C 2.146 178.140 176.000 -0.011 0.000 0.978 40 Q CA 1.383 57.177 55.803 -0.014 0.000 0.844 40 Q CB -0.016 28.711 28.738 -0.020 0.000 0.898 40 Q HN 0.371 nan 8.270 nan 0.000 0.426 41 E N 1.059 121.252 120.200 -0.012 0.000 2.110 41 E HA -0.250 4.107 4.350 0.011 0.000 0.193 41 E C 1.845 178.440 176.600 -0.007 0.000 0.988 41 E CA 1.071 57.465 56.400 -0.010 0.000 0.804 41 E CB 0.081 29.775 29.700 -0.011 0.000 0.745 41 E HN 0.324 nan 8.360 nan 0.000 0.458 42 E N -0.136 120.060 120.200 -0.007 0.000 2.150 42 E HA -0.157 4.199 4.350 0.011 0.000 0.193 42 E C 1.981 178.578 176.600 -0.005 0.000 0.985 42 E CA 1.025 57.422 56.400 -0.006 0.000 0.814 42 E CB -0.063 29.634 29.700 -0.006 0.000 0.752 42 E HN 0.140 nan 8.360 nan 0.000 0.466 43 S N 0.104 115.802 115.700 -0.004 0.000 2.355 43 S HA -0.101 4.375 4.470 0.011 0.000 0.222 43 S C 1.949 176.549 174.600 0.001 0.000 1.031 43 S CA 1.024 59.224 58.200 -0.000 0.000 0.993 43 S CB -0.226 62.974 63.200 0.001 0.000 0.859 43 S HN 0.344 nan 8.310 nan 0.000 0.453 44 I N 1.170 121.740 120.570 -0.000 0.000 2.315 44 I HA -0.143 4.034 4.170 0.011 0.000 0.248 44 I C 2.626 178.743 176.117 -0.001 0.000 1.117 44 I CA 1.207 62.508 61.300 0.001 0.000 1.404 44 I CB -0.316 37.684 38.000 0.000 0.000 1.071 44 I HN 0.340 nan 8.210 nan 0.000 0.419 45 K N 1.375 121.773 120.400 -0.004 0.000 2.026 45 K HA -0.192 4.134 4.320 0.011 0.000 0.208 45 K C 2.230 178.825 176.600 -0.009 0.000 1.048 45 K CA 1.612 57.895 56.287 -0.006 0.000 0.929 45 K CB -0.111 32.385 32.500 -0.007 0.000 0.713 45 K HN 0.285 nan 8.250 nan 0.000 0.439 46 A N 1.184 123.999 122.820 -0.009 0.000 1.930 46 A HA -0.174 4.153 4.320 0.011 0.000 0.217 46 A C 2.124 179.699 177.584 -0.015 0.000 1.175 46 A CA 1.609 53.639 52.037 -0.013 0.000 0.627 46 A CB -0.494 18.500 19.000 -0.009 0.000 0.815 46 A HN 0.505 nan 8.150 nan 0.000 0.443 47 M N -0.470 119.127 119.600 -0.006 0.000 2.086 47 M HA -0.187 4.300 4.480 0.011 0.000 0.261 47 M C 1.259 177.555 176.300 -0.008 0.000 1.067 47 M CA 2.276 57.575 55.300 -0.002 0.000 1.116 47 M CB -0.301 32.307 32.600 0.013 0.000 1.348 47 M HN 0.303 nan 8.290 nan 0.000 0.407 48 D N 0.571 120.968 120.400 -0.005 0.000 2.144 48 D HA -0.096 4.551 4.640 0.011 0.000 0.199 48 D C 1.937 178.226 176.300 -0.018 0.000 0.984 48 D CA 1.578 55.575 54.000 -0.006 0.000 0.834 48 D CB -0.228 40.570 40.800 -0.003 0.000 0.955 48 D HN 0.520 nan 8.370 nan 0.000 0.465 49 A N 0.746 123.551 122.820 -0.025 0.000 1.898 49 A HA -0.153 4.173 4.320 0.011 0.000 0.216 49 A C 2.172 179.723 177.584 -0.055 0.000 1.181 49 A CA 1.056 53.072 52.037 -0.035 0.000 0.620 49 A CB -0.294 18.687 19.000 -0.032 0.000 0.819 49 A HN 0.110 nan 8.150 nan 0.000 0.442 50 R N -0.407 120.054 120.500 -0.065 0.000 2.075 50 R HA -0.080 4.266 4.340 0.011 0.000 0.232 50 R C 1.802 178.026 176.300 -0.127 0.000 1.126 50 R CA 1.324 57.358 56.100 -0.110 0.000 0.963 50 R CB -0.366 29.858 30.300 -0.126 0.000 0.858 50 R HN 0.487 nan 8.270 nan 0.000 0.435 51 N N 1.056 119.710 118.700 -0.076 0.000 2.120 51 N HA -0.126 4.621 4.740 0.011 0.000 0.188 51 N C 1.724 177.208 175.510 -0.044 0.000 1.024 51 N CA 1.506 54.531 53.050 -0.042 0.000 0.852 51 N CB -0.371 38.125 38.487 0.014 0.000 1.003 51 N HN 0.194 nan 8.380 nan 0.000 0.424 52 A N 1.241 124.037 122.820 -0.040 0.000 1.908 52 A HA -0.202 4.124 4.320 0.011 0.000 0.218 52 A C 2.208 179.752 177.584 -0.066 0.000 1.181 52 A CA 1.796 53.810 52.037 -0.038 0.000 0.627 52 A CB -0.513 18.469 19.000 -0.031 0.000 0.818 52 A HN 0.344 nan 8.150 nan 0.000 0.445 53 K N -0.413 119.932 120.400 -0.091 0.000 2.057 53 K HA -0.139 4.188 4.320 0.011 0.000 0.207 53 K C 2.262 178.760 176.600 -0.169 0.000 1.049 53 K CA 1.411 57.628 56.287 -0.116 0.000 0.931 53 K CB -0.164 32.263 32.500 -0.121 0.000 0.714 53 K HN 0.475 nan 8.250 nan 0.000 0.440 54 R N 0.255 120.623 120.500 -0.219 0.000 2.081 54 R HA -0.069 4.277 4.340 0.011 0.000 0.235 54 R C 2.237 178.317 176.300 -0.367 0.000 1.131 54 R CA 1.312 57.185 56.100 -0.379 0.000 0.960 54 R CB -0.309 29.753 30.300 -0.396 0.000 0.856 54 R HN 0.224 nan 8.270 nan 0.000 0.436 55 I N 0.890 121.373 120.570 -0.145 0.000 2.315 55 I HA -0.170 4.007 4.170 0.011 0.000 0.248 55 I C 2.523 178.608 176.117 -0.054 0.000 1.117 55 I CA 1.209 62.490 61.300 -0.031 0.000 1.404 55 I CB -1.390 36.630 38.000 0.035 0.000 1.071 55 I HN 0.140 nan 8.210 nan 0.000 0.419 56 A N 1.418 124.194 122.820 -0.073 0.000 1.902 56 A HA -0.196 4.131 4.320 0.011 0.000 0.217 56 A C 2.118 179.657 177.584 -0.074 0.000 1.181 56 A CA 1.669 53.670 52.037 -0.059 0.000 0.623 56 A CB -0.650 18.316 19.000 -0.058 0.000 0.818 56 A HN 0.427 nan 8.150 nan 0.000 0.443 57 N N 0.662 119.290 118.700 -0.121 0.000 2.058 57 N HA -0.144 4.602 4.740 0.011 0.000 0.191 57 N C 1.946 177.395 175.510 -0.103 0.000 1.037 57 N CA 1.709 54.685 53.050 -0.123 0.000 0.848 57 N CB -0.679 37.703 38.487 -0.175 0.000 1.021 57 N HN 0.460 nan 8.380 nan 0.000 0.422 58 A N 1.311 124.048 122.820 -0.139 0.000 1.972 58 A HA -0.158 4.168 4.320 0.011 0.000 0.219 58 A C 2.191 179.783 177.584 0.013 0.000 1.169 58 A CA 1.451 53.463 52.037 -0.042 0.000 0.635 58 A CB -0.456 18.566 19.000 0.037 0.000 0.810 58 A HN 0.299 nan 8.150 nan 0.000 0.446 59 K N 0.104 120.505 120.400 0.003 0.000 2.148 59 K HA -0.122 4.204 4.320 0.011 0.000 0.204 59 K C 2.156 178.758 176.600 0.004 0.000 1.050 59 K CA 1.667 57.962 56.287 0.014 0.000 0.942 59 K CB -0.087 32.418 32.500 0.009 0.000 0.724 59 K HN 0.652 nan 8.250 nan 0.000 0.446 60 S N -0.798 114.896 115.700 -0.011 0.000 2.468 60 S HA -0.048 4.428 4.470 0.011 0.000 0.226 60 S C 1.892 176.487 174.600 -0.008 0.000 1.051 60 S CA 0.628 58.822 58.200 -0.011 0.000 0.943 60 S CB 0.208 63.397 63.200 -0.019 0.000 0.810 60 S HN 0.312 nan 8.310 nan 0.000 0.509 61 S N 0.407 116.100 115.700 -0.012 0.000 2.524 61 S HA 0.446 4.923 4.470 0.011 0.000 0.216 61 S C 1.796 176.401 174.600 0.008 0.000 0.987 61 S CA 0.631 58.827 58.200 -0.007 0.000 0.909 61 S CB -0.488 62.702 63.200 -0.018 0.000 0.781 61 S HN 1.431 nan 8.310 nan 0.000 0.521 62 G N 1.325 110.136 108.800 0.018 0.000 2.212 62 G HA2 -0.310 3.656 3.960 0.011 0.000 0.266 62 G HA3 -0.310 3.656 3.960 0.011 0.000 0.266 62 G C -0.068 174.865 174.900 0.054 0.000 0.978 62 G CA 0.343 45.464 45.100 0.034 0.000 0.632 62 G HN 0.810 nan 8.290 nan 0.000 0.537 63 N N -0.702 118.028 118.700 0.050 0.000 2.354 63 N HA 0.611 5.358 4.740 0.011 0.000 0.287 63 N C -0.858 174.712 175.510 0.099 0.000 1.016 63 N CA -0.873 52.224 53.050 0.078 0.000 0.871 63 N CB 0.724 39.242 38.487 0.051 0.000 1.299 63 N HN 0.116 nan 8.380 nan 0.000 0.482 64 F N 4.289 124.253 119.950 0.023 0.000 2.420 64 F HA 0.554 5.081 4.527 0.002 0.000 0.352 64 F C -0.772 175.056 175.800 0.047 0.000 1.108 64 F CA -0.353 57.666 58.000 0.033 0.000 1.162 64 F CB 0.644 39.667 39.000 0.039 0.000 1.118 64 F HN 0.193 nan 8.300 nan 0.000 0.510 65 V N 8.383 128.206 119.914 -0.151 0.000 2.638 65 V HA 0.165 4.291 4.120 0.011 0.000 0.306 65 V C 0.279 176.338 176.094 -0.058 0.000 1.052 65 V CA -0.685 61.632 62.300 0.029 0.000 0.885 65 V CB 1.414 33.219 31.823 -0.029 0.000 0.999 65 V HN 0.886 nan 8.190 nan 0.000 0.424 66 F N 2.413 122.423 119.950 0.101 0.000 2.118 66 F HA 0.091 4.622 4.527 0.008 0.000 0.293 66 F C 0.988 176.796 175.800 0.012 0.000 1.102 66 F CA 0.928 58.998 58.000 0.116 0.000 1.247 66 F CB 0.348 39.462 39.000 0.190 0.000 1.017 66 F HN 0.592 nan 8.300 nan 0.000 0.475 67 D N 1.090 121.590 120.400 0.166 0.000 2.338 67 D HA 0.397 5.043 4.640 0.011 0.000 0.255 67 D C -0.829 175.438 176.300 -0.055 0.000 1.237 67 D CA 0.497 54.522 54.000 0.041 0.000 0.883 67 D CB 1.480 42.358 40.800 0.130 0.000 1.087 67 D HN 0.032 nan 8.370 nan 0.000 0.485 68 V N 2.424 122.263 119.914 -0.124 0.000 3.108 68 V HA 0.530 4.656 4.120 0.011 0.000 0.287 68 V C -1.601 174.424 176.094 -0.115 0.000 1.436 68 V CA -0.612 61.619 62.300 -0.114 0.000 1.001 68 V CB 1.966 33.701 31.823 -0.148 0.000 1.141 68 V HN 0.548 nan 8.190 nan 0.000 0.443 69 K N 0.000 120.351 120.400 -0.082 0.000 2.780 69 K HA 0.000 4.326 4.320 0.011 0.000 0.191 69 K CA 0.000 56.244 56.287 -0.071 0.000 0.838 69 K CB 0.000 32.466 32.500 -0.056 0.000 1.064 69 K HN 0.000 nan 8.250 nan 0.000 0.543