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_B 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 0.000 175.854 175.900 -0.077 0.000 0.000 1 Y CA 0.000 58.010 58.100 -0.151 0.000 0.000 1 Y CB 0.000 38.319 38.460 -0.234 0.000 0.000 2 D N 2.517 122.813 120.400 -0.174 0.000 2.395 2 D HA 0.295 4.934 4.640 -0.001 0.000 0.213 2 D C 1.579 177.676 176.300 -0.337 0.000 1.110 2 D CA 0.491 54.321 54.000 -0.283 0.000 0.835 2 D CB 0.222 40.972 40.800 -0.082 0.000 0.965 2 D HN 1.230 nan 8.370 nan 0.000 0.505 3 G N 0.393 108.978 108.800 -0.358 0.000 2.184 3 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.264 3 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.264 3 G C 1.071 175.979 174.900 0.013 0.000 0.975 3 G CA 1.096 46.130 45.100 -0.109 0.000 0.642 3 G HN 0.681 nan 8.290 nan 0.000 0.536 4 T N -3.217 111.338 114.554 0.000 0.000 3.001 4 T HA 0.325 4.675 4.350 -0.001 0.000 0.251 4 T C 0.673 175.234 174.700 -0.231 0.000 1.040 4 T CA 0.646 62.672 62.100 -0.123 0.000 0.985 4 T CB 0.196 68.936 68.868 -0.214 0.000 1.011 4 T HN 0.445 nan 8.240 nan 0.000 0.509 5 H N 0.932 120.019 119.070 0.028 0.000 2.705 5 H HA 0.541 5.097 4.556 -0.000 0.000 0.291 5 H C -0.503 174.853 175.328 0.046 0.000 1.085 5 H CA -0.741 55.324 56.048 0.029 0.000 1.357 5 H CB 0.087 29.861 29.762 0.020 0.000 1.419 5 H HN 0.297 nan 8.280 nan 0.000 0.462 6 c N 4.196 122.850 118.600 0.090 0.000 2.293 6 c HA 0.152 4.721 4.570 -0.001 0.000 0.323 6 c C 1.510 175.646 174.090 0.076 0.000 1.240 6 c CA -1.283 55.097 56.329 0.086 0.000 1.497 6 c CB 0.443 42.988 42.510 0.059 0.000 2.171 6 c HN 0.966 nan 8.230 nan 0.000 0.465 7 K N 1.641 122.092 120.400 0.084 0.000 2.585 7 K HA 0.217 4.537 4.320 -0.001 0.000 0.194 7 K C 0.394 177.028 176.600 0.056 0.000 1.037 7 K CA 1.271 57.599 56.287 0.068 0.000 0.964 7 K CB 0.096 32.639 32.500 0.072 0.000 0.787 7 K HN 0.866 nan 8.250 nan 0.000 0.488 8 A N 0.814 123.667 122.820 0.054 0.000 2.574 8 A HA 0.340 4.659 4.320 -0.001 0.000 0.298 8 A C -3.136 174.474 177.584 0.042 0.000 0.987 8 A CA -1.414 50.650 52.037 0.043 0.000 0.678 8 A CB 0.676 19.702 19.000 0.043 0.000 1.296 8 A HN 0.047 nan 8.150 nan 0.000 0.420 9 P HA 0.429 nan 4.420 nan 0.000 0.271 9 P C 0.979 178.300 177.300 0.034 0.000 1.216 9 P CA 1.800 64.917 63.100 0.029 0.000 0.771 9 P CB 0.794 32.507 31.700 0.021 0.000 0.864 10 G N 2.128 110.950 108.800 0.037 0.000 2.225 10 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.267 10 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.267 10 G C 0.148 175.086 174.900 0.062 0.000 1.024 10 G CA 0.226 45.352 45.100 0.044 0.000 0.784 10 G HN 0.788 nan 8.290 nan 0.000 0.507 11 N N -0.972 117.774 118.700 0.078 0.000 2.732 11 N HA 0.276 5.016 4.740 -0.001 0.000 0.235 11 N C 0.799 176.394 175.510 0.142 0.000 1.466 11 N CA -0.236 52.878 53.050 0.106 0.000 0.751 11 N CB -0.140 38.398 38.487 0.085 0.000 1.317 11 N HN 0.114 nan 8.380 nan 0.000 0.525 12 c N 0.796 119.504 118.600 0.180 0.000 3.038 12 c HA 0.216 4.786 4.570 -0.001 0.000 0.279 12 c C 0.941 175.193 174.090 0.270 0.000 1.276 12 c CA -0.677 55.770 56.329 0.197 0.000 1.697 12 c CB -2.053 40.557 42.510 0.167 0.000 2.032 12 c HN 0.741 nan 8.230 nan 0.000 0.636 13 W N 3.815 125.162 121.300 0.080 0.000 2.409 13 W HA 0.146 4.805 4.660 -0.001 0.000 0.338 13 W C 0.053 176.472 176.519 -0.168 0.000 1.273 13 W CA 1.121 58.426 57.345 -0.066 0.000 1.299 13 W CB 0.369 29.758 29.460 -0.117 0.000 1.192 13 W HN 0.356 nan 8.180 nan 0.000 0.565 14 E N 7.586 126.843 120.200 -1.571 0.000 2.288 14 E HA 0.332 4.682 4.350 -0.001 0.000 0.268 14 E C -2.198 173.072 176.600 -2.218 0.000 0.885 14 E CA -2.193 53.338 56.400 -1.448 0.000 0.767 14 E CB 1.857 31.220 29.700 -0.563 0.000 1.220 14 E HN 0.160 nan 8.360 nan 0.000 0.427 15 P HA 0.080 nan 4.420 nan 0.000 0.273 15 P C -0.821 176.210 177.300 -0.448 0.000 1.250 15 P CA -0.267 62.330 63.100 -0.838 0.000 0.793 15 P CB 0.907 32.475 31.700 -0.220 0.000 1.011 16 K N 0.844 121.119 120.400 -0.208 0.000 2.090 16 K HA 0.390 4.709 4.320 -0.001 0.000 0.249 16 K C -2.085 174.590 176.600 0.125 0.000 0.995 16 K CA -1.963 54.301 56.287 -0.038 0.000 0.914 16 K CB -0.586 31.865 32.500 -0.082 0.000 1.057 16 K HN 0.349 nan 8.250 nan 0.000 0.462 17 P HA -0.087 nan 4.420 nan 0.000 0.260 17 P C 0.392 177.811 177.300 0.198 0.000 1.172 17 P CA 1.016 64.182 63.100 0.110 0.000 0.760 17 P CB 0.151 31.898 31.700 0.079 0.000 0.773 18 G N 1.262 110.133 108.800 0.118 0.000 2.157 18 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.248 18 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.248 18 G C -0.237 174.607 174.900 -0.093 0.000 0.979 18 G CA -0.482 44.628 45.100 0.017 0.000 0.650 18 G HN 0.436 nan 8.290 nan 0.000 0.529 19 F N 0.947 120.933 119.950 0.060 0.000 2.588 19 F HA 0.678 5.204 4.527 -0.001 0.000 0.314 19 F C -1.948 173.905 175.800 0.089 0.000 1.069 19 F CA -2.058 56.007 58.000 0.109 0.000 0.931 19 F CB 2.472 41.496 39.000 0.040 0.000 1.260 19 F HN -0.087 nan 8.300 nan 0.000 0.465 20 P HA 0.241 nan 4.420 nan 0.000 0.283 20 P C -0.049 177.410 177.300 0.265 0.000 1.271 20 P CA -0.349 62.882 63.100 0.217 0.000 0.841 20 P CB 1.635 33.446 31.700 0.185 0.000 1.122 21 E N 1.008 121.335 120.200 0.211 0.000 2.106 21 E HA -0.107 4.242 4.350 -0.001 0.000 0.192 21 E C -0.042 176.723 176.600 0.275 0.000 0.984 21 E CA 1.648 58.224 56.400 0.293 0.000 0.806 21 E CB -0.037 29.768 29.700 0.176 0.000 0.750 21 E HN 0.324 nan 8.360 nan 0.000 0.458 22 K N -0.000 120.500 120.400 0.167 0.000 2.259 22 K HA 0.315 4.634 4.320 -0.001 0.000 0.252 22 K C 0.722 177.389 176.600 0.111 0.000 0.936 22 K CA -0.143 56.205 56.287 0.102 0.000 0.810 22 K CB 1.655 34.193 32.500 0.062 0.000 1.143 22 K HN 0.139 nan 8.250 nan 0.000 0.427 23 I N -0.925 119.694 120.570 0.082 0.000 3.265 23 I HA 0.238 4.408 4.170 -0.001 0.000 0.282 23 I C 0.736 176.893 176.117 0.066 0.000 1.207 23 I CA -0.109 61.261 61.300 0.116 0.000 1.449 23 I CB 0.346 38.426 38.000 0.133 0.000 1.121 23 I HN 0.374 nan 8.210 nan 0.000 0.442 24 A N 2.049 124.885 122.820 0.026 0.000 2.567 24 A HA 0.344 4.663 4.320 -0.001 0.000 0.240 24 A C 1.545 179.134 177.584 0.008 0.000 1.053 24 A CA 0.953 52.992 52.037 0.004 0.000 0.755 24 A CB -0.830 18.169 19.000 -0.002 0.000 0.978 24 A HN 1.150 nan 8.150 nan 0.000 0.507 25 G N 1.248 110.045 108.800 -0.006 0.000 2.225 25 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.254 25 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.254 25 G C 0.694 175.583 174.900 -0.019 0.000 0.988 25 G CA 1.148 46.242 45.100 -0.010 0.000 0.625 25 G HN 2.262 nan 8.290 nan 0.000 0.527 26 S N -0.315 115.378 115.700 -0.012 0.000 2.758 26 S HA 0.650 5.120 4.470 -0.001 0.000 0.292 26 S C 1.438 175.969 174.600 -0.115 0.000 1.131 26 S CA 0.388 58.560 58.200 -0.048 0.000 0.997 26 S CB 1.520 64.725 63.200 0.009 0.000 1.111 26 S HN 0.871 nan 8.310 nan 0.000 0.552 27 K N -0.598 119.645 120.400 -0.261 0.000 2.442 27 K HA -0.051 4.269 4.320 -0.001 0.000 0.198 27 K C 0.508 176.901 176.600 -0.345 0.000 1.042 27 K CA 1.155 57.241 56.287 -0.334 0.000 0.958 27 K CB -0.586 31.654 32.500 -0.433 0.000 0.766 27 K HN 0.656 nan 8.250 nan 0.000 0.474 28 Y N 1.753 122.065 120.300 0.020 0.000 2.490 28 Y HA 0.120 4.670 4.550 -0.001 0.000 0.281 28 Y C 0.253 176.149 175.900 -0.007 0.000 1.174 28 Y CA -1.089 57.032 58.100 0.034 0.000 1.295 28 Y CB -0.526 37.992 38.460 0.096 0.000 1.062 28 Y HN 0.117 nan 8.280 nan 0.000 0.522 29 D N 1.928 122.362 120.400 0.056 0.000 2.487 29 D HA -0.033 4.606 4.640 -0.001 0.000 0.243 29 D C -1.617 174.644 176.300 -0.065 0.000 1.154 29 D CA -1.133 52.862 54.000 -0.008 0.000 0.876 29 D CB 1.421 42.204 40.800 -0.030 0.000 1.161 29 D HN 0.114 nan 8.370 nan 0.000 0.478 30 P HA 0.022 nan 4.420 nan 0.000 0.224 30 P C -0.008 177.082 177.300 -0.350 0.000 1.157 30 P CA 0.317 63.211 63.100 -0.344 0.000 0.799 30 P CB 0.251 31.515 31.700 -0.727 0.000 0.809 31 K N -1.430 118.814 120.400 -0.259 0.000 3.117 31 K HA -0.183 4.137 4.320 -0.001 0.000 0.269 31 K C -0.469 176.103 176.600 -0.047 0.000 1.098 31 K CA 0.244 56.464 56.287 -0.111 0.000 0.785 31 K CB -2.643 29.824 32.500 -0.055 0.000 1.242 31 K HN 0.485 nan 8.250 nan 0.000 0.491 32 H N 0.162 119.235 119.070 0.006 0.000 2.929 32 H HA 0.039 4.594 4.556 -0.001 0.000 0.358 32 H C 0.409 175.738 175.328 0.002 0.000 1.111 32 H CA 0.053 56.103 56.048 0.003 0.000 1.409 32 H CB 0.558 30.320 29.762 -0.001 0.000 1.373 32 H HN 0.186 nan 8.280 nan 0.000 0.610 33 D N 2.850 123.339 120.400 0.150 0.000 2.329 33 D HA 0.127 4.766 4.640 -0.001 0.000 0.232 33 D C -1.909 174.421 176.300 0.050 0.000 1.088 33 D CA -2.600 51.443 54.000 0.072 0.000 0.835 33 D CB 1.427 42.257 40.800 0.050 0.000 1.078 33 D HN 0.179 nan 8.370 nan 0.000 0.495 34 P HA -0.223 nan 4.420 nan 0.000 0.216 34 P C 1.122 178.428 177.300 0.010 0.000 1.154 34 P CA 1.474 64.588 63.100 0.024 0.000 0.865 34 P CB 0.238 31.951 31.700 0.020 0.000 0.789 35 K N 0.138 120.544 120.400 0.010 0.000 2.001 35 K HA -0.192 4.128 4.320 -0.001 0.000 0.214 35 K C 1.825 178.424 176.600 -0.002 0.000 1.050 35 K CA 1.535 57.824 56.287 0.004 0.000 0.934 35 K CB -1.509 30.995 32.500 0.006 0.000 0.718 35 K HN 0.273 nan 8.250 nan 0.000 0.443 36 E N 0.966 121.165 120.200 -0.002 0.000 2.065 36 E HA -0.186 4.163 4.350 -0.001 0.000 0.201 36 E C 2.213 178.793 176.600 -0.033 0.000 1.016 36 E CA 0.995 57.385 56.400 -0.015 0.000 0.818 36 E CB -0.489 29.203 29.700 -0.013 0.000 0.749 36 E HN 0.094 nan 8.360 nan 0.000 0.453 37 L N 1.806 123.007 121.223 -0.037 0.000 2.089 37 L HA -0.190 4.150 4.340 -0.001 0.000 0.213 37 L C 1.849 178.698 176.870 -0.035 0.000 1.079 37 L CA 1.470 56.278 54.840 -0.053 0.000 0.758 37 L CB -0.673 41.365 42.059 -0.035 0.000 0.891 37 L HN 0.126 nan 8.230 nan 0.000 0.433 38 N N -1.071 117.617 118.700 -0.020 0.000 2.398 38 N HA -0.085 4.655 4.740 -0.001 0.000 0.188 38 N C 1.611 177.113 175.510 -0.014 0.000 1.122 38 N CA 0.066 53.107 53.050 -0.015 0.000 0.866 38 N CB 0.317 38.799 38.487 -0.008 0.000 0.970 38 N HN 0.132 nan 8.380 nan 0.000 0.462 39 K N 1.492 121.882 120.400 -0.017 0.000 2.113 39 K HA -0.098 4.222 4.320 -0.001 0.000 0.208 39 K C 1.862 178.455 176.600 -0.011 0.000 1.047 39 K CA 1.348 57.627 56.287 -0.013 0.000 0.928 39 K CB -0.048 32.443 32.500 -0.015 0.000 0.716 39 K HN 0.310 nan 8.250 nan 0.000 0.446 40 Q N -0.831 118.960 119.800 -0.015 0.000 2.137 40 Q HA -0.034 4.305 4.340 -0.001 0.000 0.198 40 Q C 1.983 177.979 176.000 -0.007 0.000 0.960 40 Q CA 0.970 56.766 55.803 -0.011 0.000 0.847 40 Q CB 0.124 28.853 28.738 -0.016 0.000 0.915 40 Q HN 0.047 nan 8.270 nan 0.000 0.448 41 V N 1.566 121.475 119.914 -0.009 0.000 2.287 41 V HA -0.272 3.848 4.120 -0.001 0.000 0.248 41 V C 2.151 178.243 176.094 -0.003 0.000 1.053 41 V CA 1.792 64.089 62.300 -0.005 0.000 1.027 41 V CB -0.442 31.377 31.823 -0.006 0.000 0.646 41 V HN 0.345 nan 8.190 nan 0.000 0.447 42 E N -0.066 120.132 120.200 -0.004 0.000 2.058 42 E HA -0.213 4.136 4.350 -0.001 0.000 0.194 42 E C 2.490 179.089 176.600 -0.002 0.000 0.997 42 E CA 1.757 58.155 56.400 -0.003 0.000 0.801 42 E CB -0.732 28.966 29.700 -0.004 0.000 0.746 42 E HN 0.578 nan 8.360 nan 0.000 0.450 43 S N 0.610 116.310 115.700 -0.001 0.000 2.368 43 S HA -0.191 4.279 4.470 -0.001 0.000 0.225 43 S C 2.020 176.623 174.600 0.005 0.000 1.030 43 S CA 1.456 59.657 58.200 0.002 0.000 0.999 43 S CB 0.003 63.205 63.200 0.003 0.000 0.844 43 S HN 0.012 nan 8.310 nan 0.000 0.459 44 R N 1.204 121.706 120.500 0.004 0.000 2.148 44 R HA 0.147 4.487 4.340 -0.001 0.000 0.227 44 R C 2.051 178.355 176.300 0.006 0.000 1.103 44 R CA 1.456 57.560 56.100 0.008 0.000 0.983 44 R CB -0.433 29.872 30.300 0.007 0.000 0.874 44 R HN 0.457 nan 8.270 nan 0.000 0.451 45 K N -1.227 119.175 120.400 0.002 0.000 2.057 45 K HA -0.007 4.313 4.320 -0.001 0.000 0.207 45 K C 1.967 178.565 176.600 -0.003 0.000 1.049 45 K CA 1.379 57.666 56.287 0.000 0.000 0.931 45 K CB -0.371 32.128 32.500 -0.002 0.000 0.714 45 K HN 0.365 nan 8.250 nan 0.000 0.440 46 G N 1.416 110.214 108.800 -0.004 0.000 2.422 46 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.218 46 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.218 46 G C 1.192 176.087 174.900 -0.009 0.000 1.146 46 G CA 0.777 45.872 45.100 -0.010 0.000 0.769 46 G HN 0.322 nan 8.290 nan 0.000 0.547 47 E N 0.363 120.565 120.200 0.004 0.000 2.046 47 E HA -0.066 4.284 4.350 -0.001 0.000 0.190 47 E C 2.461 179.070 176.600 0.014 0.000 0.982 47 E CA 0.880 57.289 56.400 0.015 0.000 0.800 47 E CB -0.106 29.613 29.700 0.030 0.000 0.756 47 E HN 0.548 nan 8.360 nan 0.000 0.449 48 E N 1.079 121.288 120.200 0.015 0.000 2.058 48 E HA -0.255 4.094 4.350 -0.001 0.000 0.194 48 E C 2.164 178.767 176.600 0.006 0.000 0.997 48 E CA 1.112 57.523 56.400 0.018 0.000 0.801 48 E CB -0.129 29.581 29.700 0.017 0.000 0.746 48 E HN 0.274 nan 8.360 nan 0.000 0.450 49 E N 1.233 121.428 120.200 -0.007 0.000 2.049 49 E HA -0.262 4.087 4.350 -0.001 0.000 0.198 49 E C 2.173 178.747 176.600 -0.043 0.000 1.007 49 E CA 1.340 57.727 56.400 -0.022 0.000 0.809 49 E CB 0.042 29.726 29.700 -0.025 0.000 0.749 49 E HN 0.124 nan 8.360 nan 0.000 0.450 50 R N -0.054 120.412 120.500 -0.056 0.000 2.090 50 R HA -0.054 4.285 4.340 -0.001 0.000 0.228 50 R C 2.286 178.521 176.300 -0.107 0.000 1.110 50 R CA 1.161 57.197 56.100 -0.107 0.000 0.973 50 R CB -0.218 30.000 30.300 -0.135 0.000 0.869 50 R HN 0.215 nan 8.270 nan 0.000 0.440 51 N N 1.123 119.805 118.700 -0.030 0.000 2.043 51 N HA -0.172 4.568 4.740 -0.001 0.000 0.193 51 N C 1.694 177.209 175.510 0.007 0.000 1.037 51 N CA 1.787 54.859 53.050 0.037 0.000 0.851 51 N CB -0.475 38.072 38.487 0.100 0.000 1.027 51 N HN 0.207 nan 8.380 nan 0.000 0.422 52 A N 0.673 123.495 122.820 0.003 0.000 1.933 52 A HA -0.161 4.159 4.320 -0.001 0.000 0.218 52 A C 2.136 179.699 177.584 -0.035 0.000 1.175 52 A CA 1.740 53.780 52.037 0.006 0.000 0.628 52 A CB -0.991 18.013 19.000 0.007 0.000 0.814 52 A HN 0.469 nan 8.150 nan 0.000 0.444 53 N N -1.086 117.571 118.700 -0.073 0.000 2.104 53 N HA -0.174 4.565 4.740 -0.001 0.000 0.190 53 N C 2.015 177.415 175.510 -0.185 0.000 1.024 53 N CA 1.408 54.394 53.050 -0.108 0.000 0.853 53 N CB -0.069 38.343 38.487 -0.125 0.000 1.008 53 N HN 0.497 nan 8.380 nan 0.000 0.424 54 R N 0.067 120.379 120.500 -0.314 0.000 2.073 54 R HA 0.058 4.398 4.340 -0.001 0.000 0.229 54 R C 2.322 178.186 176.300 -0.727 0.000 1.120 54 R CA 1.093 56.790 56.100 -0.672 0.000 0.967 54 R CB -0.238 29.452 30.300 -1.017 0.000 0.862 54 R HN 0.191 nan 8.270 nan 0.000 0.436 55 A N 1.317 123.929 122.820 -0.347 0.000 1.883 55 A HA -0.253 4.067 4.320 -0.001 0.000 0.217 55 A C 2.075 179.748 177.584 0.148 0.000 1.186 55 A CA 1.624 53.739 52.037 0.130 0.000 0.624 55 A CB -0.543 18.628 19.000 0.286 0.000 0.822 55 A HN 0.386 nan 8.150 nan 0.000 0.444 56 E N -1.155 119.076 120.200 0.052 0.000 2.058 56 E HA -0.283 4.066 4.350 -0.001 0.000 0.194 56 E C 2.003 178.625 176.600 0.035 0.000 0.997 56 E CA 1.313 57.735 56.400 0.037 0.000 0.801 56 E CB -0.376 29.333 29.700 0.015 0.000 0.746 56 E HN 0.811 nan 8.360 nan 0.000 0.450 57 H N -0.564 118.465 119.070 -0.069 0.000 2.421 57 H HA -0.167 4.389 4.556 -0.001 0.000 0.298 57 H C 2.031 177.372 175.328 0.022 0.000 1.087 57 H CA 1.645 57.659 56.048 -0.057 0.000 1.330 57 H CB -0.275 29.415 29.762 -0.120 0.000 1.388 57 H HN 0.284 nan 8.280 nan 0.000 0.526 58 F N 1.538 121.454 119.950 -0.055 0.000 2.113 58 F HA -0.155 4.372 4.527 -0.001 0.000 0.297 58 F C 2.703 178.509 175.800 0.010 0.000 1.103 58 F CA 1.128 59.145 58.000 0.028 0.000 1.248 58 F CB -0.151 38.972 39.000 0.206 0.000 0.999 58 F HN -0.083 nan 8.300 nan 0.000 0.475 59 K N 1.061 121.344 120.400 -0.196 0.000 2.127 59 K HA -0.322 3.998 4.320 -0.001 0.000 0.212 59 K C 2.096 178.560 176.600 -0.227 0.000 1.050 59 K CA 2.308 58.462 56.287 -0.222 0.000 0.929 59 K CB -0.450 32.009 32.500 -0.067 0.000 0.715 59 K HN 0.393 nan 8.250 nan 0.000 0.457 60 K N -0.498 119.781 120.400 -0.201 0.000 2.284 60 K HA -0.035 4.284 4.320 -0.001 0.000 0.198 60 K C 1.519 177.989 176.600 -0.216 0.000 1.048 60 K CA 1.433 57.607 56.287 -0.189 0.000 0.987 60 K CB 0.278 32.670 32.500 -0.179 0.000 0.800 60 K HN 0.215 nan 8.250 nan 0.000 0.486 61 T N -4.648 109.742 114.554 -0.273 0.000 2.958 61 T HA 0.243 4.593 4.350 -0.001 0.000 0.256 61 T C 1.255 175.883 174.700 -0.119 0.000 0.983 61 T CA 0.466 62.440 62.100 -0.210 0.000 0.924 61 T CB 0.683 69.369 68.868 -0.304 0.000 1.136 61 T HN 0.275 nan 8.240 nan 0.000 0.506 62 G N 2.290 110.984 108.800 -0.176 0.000 2.155 62 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.257 62 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.257 62 G C -0.143 174.886 174.900 0.215 0.000 0.983 62 G CA 0.515 45.522 45.100 -0.155 0.000 0.676 62 G HN 1.008 nan 8.290 nan 0.000 0.528 63 K N -0.740 119.861 120.400 0.334 0.000 2.426 63 K HA 0.517 4.836 4.320 -0.001 0.000 0.254 63 K C -0.069 176.878 176.600 0.579 0.000 0.936 63 K CA -1.330 55.241 56.287 0.474 0.000 0.801 63 K CB 1.414 34.075 32.500 0.268 0.000 1.139 63 K HN 0.161 nan 8.250 nan 0.000 0.424 64 W N 5.032 126.490 121.300 0.263 0.000 2.381 64 W HA 0.268 4.928 4.660 -0.001 0.000 0.321 64 W C -1.272 175.313 176.519 0.110 0.000 1.407 64 W CA -0.321 57.045 57.345 0.036 0.000 1.274 64 W CB 0.799 30.097 29.460 -0.270 0.000 1.310 64 W HN 0.339 nan 8.180 nan 0.000 0.551 65 V N 9.237 129.061 119.914 -0.149 0.000 2.326 65 V HA -0.075 4.044 4.120 -0.001 0.000 0.281 65 V C 0.725 176.689 176.094 -0.217 0.000 1.015 65 V CA -0.607 61.637 62.300 -0.093 0.000 0.823 65 V CB 0.655 32.377 31.823 -0.169 0.000 1.009 65 V HN 0.673 nan 8.190 nan 0.000 0.436 66 Y N 3.666 123.941 120.300 -0.042 0.000 2.081 66 Y HA -0.189 4.361 4.550 -0.001 0.000 0.280 66 Y C 1.499 177.358 175.900 -0.068 0.000 1.163 66 Y CA 2.121 60.230 58.100 0.016 0.000 1.135 66 Y CB 0.222 38.764 38.460 0.137 0.000 0.970 66 Y HN 0.690 nan 8.280 nan 0.000 0.498 67 D N 0.449 120.806 120.400 -0.072 0.000 2.352 67 D HA 0.041 4.681 4.640 -0.001 0.000 0.245 67 D C 1.207 177.376 176.300 -0.218 0.000 1.224 67 D CA 0.351 54.272 54.000 -0.131 0.000 0.879 67 D CB 0.852 41.672 40.800 0.033 0.000 1.057 67 D HN 0.234 nan 8.370 nan 0.000 0.491 68 V N 1.938 121.678 119.914 -0.291 0.000 3.383 68 V HA -0.032 4.087 4.120 -0.001 0.000 0.272 68 V C 1.098 177.080 176.094 -0.187 0.000 1.181 68 V CA 0.766 62.907 62.300 -0.266 0.000 1.171 68 V CB -0.942 30.732 31.823 -0.248 0.000 0.800 68 V HN 0.330 nan 8.190 nan 0.000 0.515 69 K N 1.067 121.384 120.400 -0.139 0.000 2.968 69 K HA 0.333 4.652 4.320 -0.001 0.000 0.249 69 K C -0.236 176.302 176.600 -0.103 0.000 1.062 69 K CA 0.083 56.310 56.287 -0.100 0.000 1.215 69 K CB -0.084 32.378 32.500 -0.064 0.000 1.097 69 K HN 0.562 nan 8.250 nan 0.000 0.462 70 K N 0.000 120.307 120.400 -0.155 0.000 2.780 70 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 70 K CA 0.000 56.183 56.287 -0.173 0.000 0.838 70 K CB 0.000 32.409 32.500 -0.152 0.000 1.064 70 K HN 0.000 nan 8.250 nan 0.000 0.543