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 2d0v_1_J DATA FIRST_RESID 1 DATA SEQUENCE YDGTHcKAPG NcWEPKPGFP EKIAGSKYDP KHDPKELNKQ VESRKGEEER DATA SEQUENCE NANRAEHFKK TGKWVYDVKK 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 0.000 175.870 175.900 -0.051 0.000 0.000 1 Y CA 0.000 58.028 58.100 -0.120 0.000 0.000 1 Y CB 0.000 38.348 38.460 -0.187 0.000 0.000 2 D N 1.962 122.247 120.400 -0.191 0.000 2.469 2 D HA 0.329 4.969 4.640 -0.000 0.000 0.213 2 D C 1.458 177.585 176.300 -0.287 0.000 1.135 2 D CA 0.548 54.401 54.000 -0.246 0.000 0.834 2 D CB 0.515 41.272 40.800 -0.071 0.000 1.009 2 D HN 1.069 nan 8.370 nan 0.000 0.507 3 G N 0.893 109.497 108.800 -0.327 0.000 2.258 3 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.233 3 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.233 3 G C 1.102 175.983 174.900 -0.032 0.000 1.006 3 G CA 0.579 45.550 45.100 -0.215 0.000 0.620 3 G HN 0.589 nan 8.290 nan 0.000 0.511 4 T N -1.671 112.860 114.554 -0.038 0.000 3.272 4 T HA 0.431 4.781 4.350 -0.000 0.000 0.250 4 T C 0.383 174.929 174.700 -0.257 0.000 1.082 4 T CA 0.557 62.586 62.100 -0.117 0.000 0.968 4 T CB -0.122 68.643 68.868 -0.173 0.000 1.015 4 T HN 0.510 nan 8.240 nan 0.000 0.563 5 H N 0.201 119.283 119.070 0.020 0.000 2.685 5 H HA 0.528 5.084 4.556 -0.000 0.000 0.307 5 H C -0.744 174.604 175.328 0.033 0.000 1.017 5 H CA -0.748 55.311 56.048 0.020 0.000 1.237 5 H CB 0.490 30.258 29.762 0.009 0.000 1.409 5 H HN 0.295 nan 8.280 nan 0.000 0.488 6 c N 3.444 122.084 118.600 0.067 0.000 2.298 6 c HA 0.186 4.756 4.570 -0.000 0.000 0.323 6 c C 1.859 175.987 174.090 0.063 0.000 1.284 6 c CA -0.947 55.421 56.329 0.064 0.000 1.577 6 c CB 1.002 43.532 42.510 0.032 0.000 2.249 6 c HN 0.939 nan 8.230 nan 0.000 0.497 7 K N 1.348 121.791 120.400 0.072 0.000 2.218 7 K HA -0.004 4.316 4.320 -0.000 0.000 0.205 7 K C 0.692 177.321 176.600 0.049 0.000 1.046 7 K CA 1.381 57.705 56.287 0.062 0.000 0.933 7 K CB 0.126 32.671 32.500 0.075 0.000 0.728 7 K HN 0.928 nan 8.250 nan 0.000 0.454 8 A N -0.070 122.778 122.820 0.047 0.000 2.517 8 A HA 0.343 4.663 4.320 -0.000 0.000 0.296 8 A C -2.948 174.658 177.584 0.036 0.000 0.983 8 A CA -1.213 50.847 52.037 0.039 0.000 0.634 8 A CB 0.516 19.541 19.000 0.042 0.000 1.341 8 A HN -0.121 nan 8.150 nan 0.000 0.438 9 P HA 0.438 nan 4.420 nan 0.000 0.271 9 P C 0.934 178.254 177.300 0.032 0.000 1.220 9 P CA 1.748 64.863 63.100 0.025 0.000 0.768 9 P CB 0.842 32.553 31.700 0.018 0.000 0.848 10 G N 2.297 111.118 108.800 0.035 0.000 2.168 10 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.257 10 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.257 10 G C 0.100 175.037 174.900 0.062 0.000 0.997 10 G CA 0.101 45.227 45.100 0.042 0.000 0.708 10 G HN 0.718 nan 8.290 nan 0.000 0.520 11 N N -0.938 117.807 118.700 0.075 0.000 2.609 11 N HA 0.472 5.212 4.740 -0.000 0.000 0.268 11 N C 0.531 176.120 175.510 0.132 0.000 1.106 11 N CA -0.397 52.717 53.050 0.106 0.000 0.823 11 N CB 0.457 38.999 38.487 0.091 0.000 1.263 11 N HN 0.108 nan 8.380 nan 0.000 0.533 12 c N 2.211 120.920 118.600 0.181 0.000 3.642 12 c HA 0.222 4.792 4.570 -0.000 0.000 0.305 12 c C 0.384 174.635 174.090 0.269 0.000 1.492 12 c CA -0.834 55.608 56.329 0.189 0.000 1.809 12 c CB -1.763 40.839 42.510 0.154 0.000 2.639 12 c HN 0.793 nan 8.230 nan 0.000 0.672 13 W N 4.699 126.068 121.300 0.114 0.000 2.295 13 W HA 0.361 5.021 4.660 -0.000 0.000 0.335 13 W C 0.288 176.734 176.519 -0.123 0.000 1.351 13 W CA 0.750 58.098 57.345 0.005 0.000 1.273 13 W CB 0.438 29.851 29.460 -0.078 0.000 1.214 13 W HN 0.478 nan 8.180 nan 0.000 0.563 14 E N 7.643 126.876 120.200 -1.612 0.000 2.356 14 E HA 0.494 4.844 4.350 -0.000 0.000 0.275 14 E C -2.833 172.415 176.600 -2.254 0.000 0.904 14 E CA -2.443 52.956 56.400 -1.668 0.000 0.757 14 E CB 2.456 31.803 29.700 -0.589 0.000 1.232 14 E HN 0.122 nan 8.360 nan 0.000 0.442 15 P HA 0.116 nan 4.420 nan 0.000 0.278 15 P C -0.767 176.327 177.300 -0.343 0.000 1.238 15 P CA -0.375 62.228 63.100 -0.829 0.000 0.794 15 P CB 0.955 32.478 31.700 -0.296 0.000 0.955 16 K N 3.043 123.372 120.400 -0.119 0.000 2.355 16 K HA 0.206 4.526 4.320 -0.000 0.000 0.270 16 K C -2.147 174.581 176.600 0.213 0.000 1.003 16 K CA -1.537 54.788 56.287 0.062 0.000 0.957 16 K CB -0.789 31.737 32.500 0.043 0.000 0.939 16 K HN 0.345 nan 8.250 nan 0.000 0.482 17 P HA -0.169 nan 4.420 nan 0.000 0.259 17 P C 0.649 178.027 177.300 0.130 0.000 1.163 17 P CA 1.391 64.555 63.100 0.107 0.000 0.760 17 P CB 0.198 31.940 31.700 0.070 0.000 0.762 18 G N 1.836 110.662 108.800 0.043 0.000 2.199 18 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.254 18 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.254 18 G C -0.031 174.754 174.900 -0.191 0.000 0.982 18 G CA -0.514 44.541 45.100 -0.074 0.000 0.632 18 G HN 0.414 nan 8.290 nan 0.000 0.529 19 F N 3.095 123.075 119.950 0.051 0.000 2.404 19 F HA 0.536 5.063 4.527 -0.000 0.000 0.339 19 F C -1.177 174.670 175.800 0.079 0.000 1.105 19 F CA -2.149 55.898 58.000 0.079 0.000 1.087 19 F CB 1.306 40.324 39.000 0.029 0.000 1.143 19 F HN -0.125 nan 8.300 nan 0.000 0.491 20 P HA -0.033 nan 4.420 nan 0.000 0.267 20 P C 0.214 177.681 177.300 0.278 0.000 1.200 20 P CA 0.043 63.283 63.100 0.234 0.000 0.772 20 P CB 1.011 32.852 31.700 0.235 0.000 0.855 21 E N 2.439 122.763 120.200 0.207 0.000 2.204 21 E HA -0.107 4.243 4.350 -0.000 0.000 0.194 21 E C 0.002 176.791 176.600 0.314 0.000 0.989 21 E CA 1.556 58.122 56.400 0.277 0.000 0.824 21 E CB 0.097 29.887 29.700 0.149 0.000 0.756 21 E HN 0.392 nan 8.360 nan 0.000 0.477 22 K N -0.791 119.726 120.400 0.196 0.000 2.480 22 K HA 0.361 4.681 4.320 -0.000 0.000 0.258 22 K C 0.494 177.165 176.600 0.119 0.000 0.990 22 K CA -0.140 56.220 56.287 0.121 0.000 0.857 22 K CB 1.672 34.219 32.500 0.078 0.000 1.384 22 K HN 0.054 nan 8.250 nan 0.000 0.446 23 I N -2.170 118.444 120.570 0.074 0.000 4.139 23 I HA 0.318 4.488 4.170 -0.000 0.000 0.320 23 I C 0.626 176.782 176.117 0.066 0.000 1.290 23 I CA -0.116 61.246 61.300 0.104 0.000 1.253 23 I CB 0.797 38.862 38.000 0.109 0.000 1.122 23 I HN 0.386 nan 8.210 nan 0.000 0.421 24 A N 1.938 124.776 122.820 0.030 0.000 2.545 24 A HA 0.437 4.757 4.320 -0.000 0.000 0.253 24 A C 1.389 178.983 177.584 0.017 0.000 1.074 24 A CA 0.850 52.894 52.037 0.010 0.000 0.760 24 A CB -0.826 18.175 19.000 0.002 0.000 1.005 24 A HN 1.116 nan 8.150 nan 0.000 0.506 25 G N 1.549 110.353 108.800 0.005 0.000 2.259 25 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.217 25 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.217 25 G C 0.671 175.566 174.900 -0.008 0.000 1.001 25 G CA 0.650 45.749 45.100 -0.000 0.000 0.627 25 G HN 2.068 nan 8.290 nan 0.000 0.501 26 S N 0.467 116.170 115.700 0.005 0.000 2.693 26 S HA 0.566 5.036 4.470 -0.000 0.000 0.276 26 S C 1.407 175.950 174.600 -0.094 0.000 1.192 26 S CA 0.429 58.613 58.200 -0.027 0.000 0.994 26 S CB 1.553 64.782 63.200 0.049 0.000 1.012 26 S HN 0.934 nan 8.310 nan 0.000 0.550 27 K N -0.540 119.715 120.400 -0.241 0.000 2.442 27 K HA -0.136 4.184 4.320 -0.000 0.000 0.199 27 K C 0.087 176.484 176.600 -0.339 0.000 1.044 27 K CA 1.438 57.525 56.287 -0.333 0.000 0.941 27 K CB -0.610 31.616 32.500 -0.456 0.000 0.759 27 K HN 0.700 nan 8.250 nan 0.000 0.472 28 Y N 1.306 121.627 120.300 0.035 0.000 2.524 28 Y HA 0.216 4.766 4.550 -0.000 0.000 0.266 28 Y C -0.024 175.876 175.900 0.000 0.000 1.180 28 Y CA -1.588 56.538 58.100 0.043 0.000 1.244 28 Y CB -0.183 38.340 38.460 0.104 0.000 1.125 28 Y HN 0.064 nan 8.280 nan 0.000 0.524 29 D N 2.863 123.309 120.400 0.076 0.000 2.487 29 D HA -0.036 4.604 4.640 -0.000 0.000 0.243 29 D C -1.135 175.137 176.300 -0.047 0.000 1.154 29 D CA -1.005 52.998 54.000 0.005 0.000 0.876 29 D CB 1.318 42.105 40.800 -0.021 0.000 1.161 29 D HN 0.146 nan 8.370 nan 0.000 0.478 30 P HA -0.119 nan 4.420 nan 0.000 0.216 30 P C -0.141 176.941 177.300 -0.364 0.000 1.153 30 P CA 0.456 63.359 63.100 -0.329 0.000 0.844 30 P CB 0.198 31.510 31.700 -0.645 0.000 0.787 31 K N 0.025 120.256 120.400 -0.281 0.000 4.007 31 K HA -0.168 4.152 4.320 -0.000 0.000 0.279 31 K C -0.728 175.785 176.600 -0.146 0.000 0.919 31 K CA 0.407 56.597 56.287 -0.161 0.000 0.800 31 K CB -2.322 30.132 32.500 -0.076 0.000 1.572 31 K HN 0.556 nan 8.250 nan 0.000 0.443 32 H N 0.572 119.644 119.070 0.003 0.000 2.620 32 H HA 0.092 4.648 4.556 -0.000 0.000 0.313 32 H C 0.202 175.530 175.328 -0.000 0.000 1.075 32 H CA -0.961 55.087 56.048 0.000 0.000 1.397 32 H CB 0.880 30.640 29.762 -0.004 0.000 1.446 32 H HN 0.260 nan 8.280 nan 0.000 0.493 33 D N 5.325 125.804 120.400 0.131 0.000 2.412 33 D HA -0.028 4.612 4.640 -0.000 0.000 0.257 33 D C -1.647 174.688 176.300 0.059 0.000 1.217 33 D CA -1.944 52.098 54.000 0.069 0.000 0.897 33 D CB 1.078 41.907 40.800 0.048 0.000 1.132 33 D HN 0.294 nan 8.370 nan 0.000 0.493 34 P HA -0.217 nan 4.420 nan 0.000 0.214 34 P C 1.228 178.537 177.300 0.015 0.000 1.169 34 P CA 1.565 64.682 63.100 0.029 0.000 0.908 34 P CB 0.169 31.882 31.700 0.023 0.000 0.791 35 K N -0.381 120.027 120.400 0.013 0.000 2.067 35 K HA -0.268 4.052 4.320 -0.000 0.000 0.226 35 K C 2.052 178.653 176.600 0.002 0.000 1.046 35 K CA 2.109 58.400 56.287 0.007 0.000 0.967 35 K CB -0.991 31.514 32.500 0.008 0.000 0.749 35 K HN 0.159 nan 8.250 nan 0.000 0.456 36 E N -0.044 120.158 120.200 0.004 0.000 2.023 36 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 36 E C 2.015 178.598 176.600 -0.028 0.000 1.003 36 E CA 1.133 57.528 56.400 -0.009 0.000 0.809 36 E CB -0.391 29.307 29.700 -0.003 0.000 0.755 36 E HN 0.117 nan 8.360 nan 0.000 0.449 37 L N 1.816 123.019 121.223 -0.033 0.000 2.137 37 L HA -0.213 4.127 4.340 -0.000 0.000 0.213 37 L C 1.687 178.537 176.870 -0.034 0.000 1.085 37 L CA 1.515 56.325 54.840 -0.050 0.000 0.760 37 L CB -0.755 41.285 42.059 -0.032 0.000 0.893 37 L HN 0.154 nan 8.230 nan 0.000 0.434 38 N N -1.153 117.536 118.700 -0.019 0.000 2.336 38 N HA -0.038 4.702 4.740 -0.000 0.000 0.189 38 N C 1.551 177.054 175.510 -0.013 0.000 1.113 38 N CA 0.080 53.122 53.050 -0.013 0.000 0.858 38 N CB 0.318 38.801 38.487 -0.007 0.000 0.970 38 N HN 0.344 nan 8.380 nan 0.000 0.471 39 K N 1.096 121.486 120.400 -0.016 0.000 2.147 39 K HA -0.063 4.257 4.320 -0.000 0.000 0.205 39 K C 1.934 178.527 176.600 -0.012 0.000 1.049 39 K CA 1.089 57.368 56.287 -0.013 0.000 0.936 39 K CB 0.186 32.677 32.500 -0.014 0.000 0.722 39 K HN 0.210 nan 8.250 nan 0.000 0.446 40 Q N -0.315 119.476 119.800 -0.016 0.000 2.083 40 Q HA -0.102 4.238 4.340 -0.000 0.000 0.198 40 Q C 2.051 178.046 176.000 -0.009 0.000 0.969 40 Q CA 1.188 56.983 55.803 -0.013 0.000 0.838 40 Q CB 0.078 28.806 28.738 -0.017 0.000 0.900 40 Q HN 0.076 nan 8.270 nan 0.000 0.436 41 V N 2.446 122.354 119.914 -0.010 0.000 2.252 41 V HA -0.320 3.800 4.120 -0.000 0.000 0.249 41 V C 2.307 178.398 176.094 -0.005 0.000 1.056 41 V CA 2.380 64.676 62.300 -0.007 0.000 1.022 41 V CB -0.794 31.025 31.823 -0.007 0.000 0.641 41 V HN 0.519 nan 8.190 nan 0.000 0.445 42 E N -0.005 120.192 120.200 -0.005 0.000 2.107 42 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 42 E C 2.355 178.953 176.600 -0.003 0.000 0.982 42 E CA 1.507 57.905 56.400 -0.004 0.000 0.809 42 E CB -0.513 29.185 29.700 -0.004 0.000 0.756 42 E HN 0.517 nan 8.360 nan 0.000 0.459 43 S N 1.207 116.906 115.700 -0.003 0.000 2.368 43 S HA -0.190 4.280 4.470 -0.000 0.000 0.225 43 S C 2.168 176.769 174.600 0.002 0.000 1.030 43 S CA 1.526 59.726 58.200 -0.000 0.000 0.999 43 S CB -0.159 63.041 63.200 0.000 0.000 0.844 43 S HN 0.160 nan 8.310 nan 0.000 0.459 44 R N 1.840 122.341 120.500 0.002 0.000 2.148 44 R HA 0.091 4.431 4.340 -0.000 0.000 0.223 44 R C 2.216 178.519 176.300 0.004 0.000 1.088 44 R CA 1.780 57.883 56.100 0.005 0.000 0.985 44 R CB -0.578 29.725 30.300 0.004 0.000 0.880 44 R HN 0.614 nan 8.270 nan 0.000 0.451 45 K N -0.741 119.660 120.400 0.001 0.000 2.057 45 K HA -0.047 4.273 4.320 -0.000 0.000 0.206 45 K C 1.881 178.479 176.600 -0.004 0.000 1.050 45 K CA 1.630 57.916 56.287 -0.001 0.000 0.935 45 K CB -0.662 31.837 32.500 -0.002 0.000 0.715 45 K HN 0.227 nan 8.250 nan 0.000 0.439 46 G N 1.485 110.282 108.800 -0.005 0.000 2.491 46 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.218 46 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.218 46 G C 1.242 176.135 174.900 -0.011 0.000 1.180 46 G CA 1.108 46.202 45.100 -0.010 0.000 0.774 46 G HN 0.514 nan 8.290 nan 0.000 0.562 47 E N 0.184 120.383 120.200 -0.000 0.000 2.153 47 E HA -0.088 4.262 4.350 -0.000 0.000 0.194 47 E C 2.413 179.018 176.600 0.008 0.000 0.988 47 E CA 0.908 57.312 56.400 0.007 0.000 0.811 47 E CB -0.040 29.673 29.700 0.021 0.000 0.746 47 E HN 0.598 nan 8.360 nan 0.000 0.466 48 E N 0.518 120.722 120.200 0.007 0.000 2.122 48 E HA -0.113 4.237 4.350 -0.000 0.000 0.190 48 E C 1.868 178.469 176.600 0.003 0.000 0.977 48 E CA 0.273 56.680 56.400 0.012 0.000 0.820 48 E CB 0.139 29.846 29.700 0.012 0.000 0.770 48 E HN 0.192 nan 8.360 nan 0.000 0.462 49 E N 1.063 121.257 120.200 -0.008 0.000 2.033 49 E HA -0.205 4.145 4.350 -0.000 0.000 0.199 49 E C 2.121 178.699 176.600 -0.036 0.000 1.011 49 E CA 1.274 57.663 56.400 -0.019 0.000 0.815 49 E CB 0.132 29.818 29.700 -0.023 0.000 0.755 49 E HN 0.058 nan 8.360 nan 0.000 0.451 50 R N 0.264 120.735 120.500 -0.050 0.000 2.091 50 R HA -0.124 4.216 4.340 -0.000 0.000 0.238 50 R C 2.138 178.381 176.300 -0.096 0.000 1.136 50 R CA 1.327 57.371 56.100 -0.094 0.000 0.959 50 R CB -0.347 29.888 30.300 -0.110 0.000 0.856 50 R HN 0.219 nan 8.270 nan 0.000 0.437 51 N N 0.938 119.622 118.700 -0.027 0.000 2.036 51 N HA -0.184 4.556 4.740 -0.000 0.000 0.195 51 N C 1.733 177.253 175.510 0.018 0.000 1.037 51 N CA 1.742 54.815 53.050 0.038 0.000 0.855 51 N CB -0.532 38.010 38.487 0.092 0.000 1.033 51 N HN 0.221 nan 8.380 nan 0.000 0.423 52 A N 0.972 123.798 122.820 0.010 0.000 1.908 52 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 52 A C 2.149 179.721 177.584 -0.020 0.000 1.181 52 A CA 1.783 53.829 52.037 0.015 0.000 0.627 52 A CB -1.108 17.899 19.000 0.013 0.000 0.818 52 A HN 0.470 nan 8.150 nan 0.000 0.445 53 N N -0.894 117.773 118.700 -0.056 0.000 2.021 53 N HA -0.246 4.494 4.740 -0.000 0.000 0.198 53 N C 1.991 177.404 175.510 -0.161 0.000 1.041 53 N CA 1.790 54.789 53.050 -0.086 0.000 0.862 53 N CB -0.140 38.284 38.487 -0.105 0.000 1.048 53 N HN 0.498 nan 8.380 nan 0.000 0.427 54 R N 0.122 120.434 120.500 -0.313 0.000 2.119 54 R HA -0.167 4.173 4.340 -0.000 0.000 0.246 54 R C 2.236 178.132 176.300 -0.674 0.000 1.146 54 R CA 1.629 57.311 56.100 -0.695 0.000 0.962 54 R CB -0.355 29.319 30.300 -1.042 0.000 0.863 54 R HN 0.291 nan 8.270 nan 0.000 0.442 55 A N 0.649 123.303 122.820 -0.278 0.000 1.929 55 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 55 A C 2.064 179.738 177.584 0.149 0.000 1.176 55 A CA 1.173 53.276 52.037 0.111 0.000 0.628 55 A CB -0.338 18.821 19.000 0.265 0.000 0.816 55 A HN 0.419 nan 8.150 nan 0.000 0.444 56 E N -0.837 119.393 120.200 0.051 0.000 2.051 56 E HA -0.276 4.074 4.350 -0.000 0.000 0.192 56 E C 1.998 178.617 176.600 0.031 0.000 0.991 56 E CA 1.147 57.571 56.400 0.039 0.000 0.799 56 E CB -0.411 29.297 29.700 0.013 0.000 0.748 56 E HN 0.749 nan 8.360 nan 0.000 0.449 57 H N -0.187 118.841 119.070 -0.070 0.000 2.352 57 H HA -0.189 4.367 4.556 -0.000 0.000 0.299 57 H C 1.972 177.308 175.328 0.013 0.000 1.097 57 H CA 1.841 57.849 56.048 -0.067 0.000 1.311 57 H CB -0.446 29.235 29.762 -0.135 0.000 1.377 57 H HN 0.316 nan 8.280 nan 0.000 0.504 58 F N 1.388 121.338 119.950 0.000 0.000 2.293 58 F HA -0.098 4.429 4.527 -0.000 0.000 0.300 58 F C 2.450 178.291 175.800 0.069 0.000 1.086 58 F CA 1.180 59.235 58.000 0.093 0.000 1.375 58 F CB 0.005 39.152 39.000 0.244 0.000 1.045 58 F HN 0.006 nan 8.300 nan 0.000 0.516 59 K N 1.483 121.912 120.400 0.048 0.000 2.002 59 K HA -0.229 4.091 4.320 -0.000 0.000 0.209 59 K C 2.111 178.622 176.600 -0.148 0.000 1.048 59 K CA 2.068 58.308 56.287 -0.079 0.000 0.930 59 K CB -0.536 31.971 32.500 0.011 0.000 0.714 59 K HN 0.314 nan 8.250 nan 0.000 0.438 60 K N -0.558 119.753 120.400 -0.148 0.000 1.985 60 K HA -0.109 4.210 4.320 -0.000 0.000 0.210 60 K C 1.747 178.231 176.600 -0.192 0.000 1.047 60 K CA 2.201 58.382 56.287 -0.176 0.000 0.932 60 K CB -0.495 31.878 32.500 -0.212 0.000 0.716 60 K HN 0.391 nan 8.250 nan 0.000 0.439 61 T N -3.270 111.143 114.554 -0.234 0.000 3.081 61 T HA 0.182 4.532 4.350 -0.000 0.000 0.255 61 T C 1.370 176.007 174.700 -0.105 0.000 1.113 61 T CA 0.449 62.455 62.100 -0.157 0.000 1.082 61 T CB -0.007 68.771 68.868 -0.150 0.000 0.939 61 T HN 0.480 nan 8.240 nan 0.000 0.506 62 G N 2.057 110.736 108.800 -0.201 0.000 2.187 62 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.261 62 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.261 62 G C -0.105 174.784 174.900 -0.018 0.000 1.000 62 G CA 0.495 45.434 45.100 -0.269 0.000 0.718 62 G HN 0.695 nan 8.290 nan 0.000 0.519 63 K N -0.779 119.744 120.400 0.204 0.000 2.375 63 K HA 0.399 4.719 4.320 -0.000 0.000 0.249 63 K C -0.826 176.187 176.600 0.688 0.000 0.942 63 K CA -1.139 55.410 56.287 0.437 0.000 0.806 63 K CB 1.834 34.493 32.500 0.265 0.000 1.227 63 K HN 0.191 nan 8.250 nan 0.000 0.430 64 W N 3.981 125.525 121.300 0.407 0.000 2.283 64 W HA 0.328 4.988 4.660 -0.000 0.000 0.317 64 W C -1.329 175.257 176.519 0.111 0.000 1.042 64 W CA -0.623 56.836 57.345 0.191 0.000 1.348 64 W CB 0.872 30.237 29.460 -0.158 0.000 1.216 64 W HN 0.104 nan 8.180 nan 0.000 0.404 65 V N 8.570 128.354 119.914 -0.216 0.000 2.347 65 V HA -0.050 4.070 4.120 -0.000 0.000 0.280 65 V C 0.717 176.676 176.094 -0.225 0.000 1.021 65 V CA -0.359 61.855 62.300 -0.143 0.000 0.847 65 V CB 0.862 32.521 31.823 -0.273 0.000 0.990 65 V HN 0.657 nan 8.190 nan 0.000 0.444 66 Y N 3.930 124.193 120.300 -0.061 0.000 2.133 66 Y HA -0.086 4.464 4.550 0.000 0.000 0.287 66 Y C 1.454 177.310 175.900 -0.074 0.000 1.134 66 Y CA 1.630 59.729 58.100 -0.002 0.000 1.133 66 Y CB 0.182 38.729 38.460 0.145 0.000 0.987 66 Y HN 0.674 nan 8.280 nan 0.000 0.502 67 D N 0.728 121.135 120.400 0.012 0.000 2.371 67 D HA -0.030 4.610 4.640 -0.000 0.000 0.256 67 D C 0.543 176.716 176.300 -0.212 0.000 1.193 67 D CA 0.208 54.136 54.000 -0.121 0.000 0.881 67 D CB 1.341 42.182 40.800 0.070 0.000 1.143 67 D HN 0.142 nan 8.370 nan 0.000 0.473 68 V N 4.987 124.743 119.914 -0.264 0.000 3.564 68 V HA -0.065 4.055 4.120 -0.000 0.000 0.283 68 V C 1.224 177.227 176.094 -0.152 0.000 1.227 68 V CA 0.711 62.873 62.300 -0.231 0.000 1.217 68 V CB -0.667 31.019 31.823 -0.229 0.000 0.994 68 V HN 0.392 nan 8.190 nan 0.000 0.446 69 K N 2.117 122.444 120.400 -0.122 0.000 2.708 69 K HA 0.205 4.525 4.320 -0.000 0.000 0.219 69 K C 0.224 176.771 176.600 -0.088 0.000 1.068 69 K CA 0.088 56.324 56.287 -0.084 0.000 1.212 69 K CB -0.198 32.270 32.500 -0.054 0.000 0.978 69 K HN 0.572 nan 8.250 nan 0.000 0.475 70 K N 0.000 120.322 120.400 -0.129 0.000 2.780 70 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 70 K CA 0.000 56.217 56.287 -0.116 0.000 0.838 70 K CB 0.000 32.444 32.500 -0.093 0.000 1.064 70 K HN 0.000 nan 8.250 nan 0.000 0.543