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 1h4j_1_F DATA FIRST_RESID 1 DATA SEQUENCE YDGTKcKAAG NcWEPKPGFP EKIAGSKYDP KHDPKELNKQ ADSIKQMEER DATA SEQUENCE NKKRVENFKK TGKFEYDVAK IS 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 0.000 175.847 175.900 -0.089 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 2.325 122.593 120.400 -0.219 0.000 2.539 2 D HA 0.275 4.914 4.640 -0.001 0.000 0.232 2 D C 1.441 177.551 176.300 -0.316 0.000 1.256 2 D CA 0.335 54.155 54.000 -0.300 0.000 0.810 2 D CB 0.304 41.027 40.800 -0.128 0.000 1.090 2 D HN 1.186 nan 8.370 nan 0.000 0.519 3 G N 1.020 109.625 108.800 -0.327 0.000 2.189 3 G HA2 -0.402 3.557 3.960 -0.001 0.000 0.267 3 G HA3 -0.402 3.557 3.960 -0.001 0.000 0.267 3 G C 1.170 176.087 174.900 0.028 0.000 0.975 3 G CA 1.334 46.395 45.100 -0.065 0.000 0.644 3 G HN 0.588 nan 8.290 nan 0.000 0.537 4 T N -1.726 112.833 114.554 0.008 0.000 3.043 4 T HA 0.263 4.613 4.350 -0.001 0.000 0.263 4 T C 0.948 175.668 174.700 0.033 0.000 1.094 4 T CA 1.290 63.399 62.100 0.014 0.000 1.127 4 T CB 0.037 68.902 68.868 -0.004 0.000 0.905 4 T HN 0.785 nan 8.240 nan 0.000 0.490 5 K N 0.799 121.228 120.400 0.049 0.000 2.274 5 K HA 0.639 4.959 4.320 -0.001 0.000 0.262 5 K C -1.305 175.324 176.600 0.049 0.000 0.961 5 K CA -0.906 55.404 56.287 0.038 0.000 0.833 5 K CB 1.417 33.931 32.500 0.023 0.000 1.102 5 K HN 0.057 nan 8.250 nan 0.000 0.436 6 c N 3.423 122.050 118.600 0.044 0.000 2.281 6 c HA 0.290 4.859 4.570 -0.001 0.000 0.325 6 c C 1.550 175.665 174.090 0.042 0.000 1.282 6 c CA -0.913 55.448 56.329 0.052 0.000 1.640 6 c CB 0.413 42.956 42.510 0.054 0.000 2.288 6 c HN 0.945 nan 8.230 nan 0.000 0.507 7 K N 1.481 121.909 120.400 0.046 0.000 2.113 7 K HA -0.035 4.285 4.320 -0.001 0.000 0.208 7 K C 0.844 177.466 176.600 0.037 0.000 1.047 7 K CA 1.633 57.944 56.287 0.041 0.000 0.928 7 K CB 0.076 32.608 32.500 0.053 0.000 0.716 7 K HN 0.894 nan 8.250 nan 0.000 0.446 8 A N -0.773 122.072 122.820 0.042 0.000 2.566 8 A HA 0.594 4.914 4.320 -0.001 0.000 0.290 8 A C -1.603 176.004 177.584 0.037 0.000 1.071 8 A CA -0.482 51.576 52.037 0.035 0.000 0.658 8 A CB 0.606 19.625 19.000 0.032 0.000 1.285 8 A HN 0.076 nan 8.150 nan 0.000 0.427 9 A N -0.223 122.615 122.820 0.030 0.000 2.561 9 A HA 0.486 4.806 4.320 -0.001 0.000 0.251 9 A C 1.685 179.289 177.584 0.034 0.000 1.062 9 A CA 1.383 53.437 52.037 0.029 0.000 0.761 9 A CB -1.064 17.950 19.000 0.023 0.000 0.986 9 A HN 2.866 nan 8.150 nan 0.000 0.510 10 G N 1.603 110.427 108.800 0.039 0.000 2.162 10 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.260 10 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.260 10 G C 0.104 175.039 174.900 0.058 0.000 0.976 10 G CA 0.502 45.628 45.100 0.043 0.000 0.655 10 G HN 1.295 nan 8.290 nan 0.000 0.533 11 N N -0.317 118.423 118.700 0.068 0.000 2.617 11 N HA 0.477 5.217 4.740 -0.001 0.000 0.263 11 N C 0.337 175.915 175.510 0.112 0.000 1.074 11 N CA -0.062 53.042 53.050 0.090 0.000 0.841 11 N CB 0.495 39.026 38.487 0.073 0.000 1.221 11 N HN 0.158 nan 8.380 nan 0.000 0.529 12 c N 2.158 120.851 118.600 0.156 0.000 3.386 12 c HA 0.300 4.869 4.570 -0.001 0.000 0.279 12 c C 0.447 174.664 174.090 0.211 0.000 1.508 12 c CA -1.050 55.378 56.329 0.165 0.000 1.801 12 c CB -1.979 40.627 42.510 0.160 0.000 2.798 12 c HN 0.757 nan 8.230 nan 0.000 0.605 13 W N 3.442 124.740 121.300 -0.004 0.000 2.253 13 W HA 0.424 5.084 4.660 -0.001 0.000 0.322 13 W C -0.156 176.148 176.519 -0.358 0.000 1.342 13 W CA 0.855 58.066 57.345 -0.223 0.000 1.218 13 W CB 0.445 29.799 29.460 -0.176 0.000 1.205 13 W HN 0.325 nan 8.180 nan 0.000 0.551 14 E N 7.282 126.373 120.200 -1.848 0.000 2.317 14 E HA 0.337 4.687 4.350 -0.001 0.000 0.270 14 E C -2.358 173.028 176.600 -2.025 0.000 0.885 14 E CA -2.271 53.237 56.400 -1.486 0.000 0.760 14 E CB 2.034 31.313 29.700 -0.701 0.000 1.227 14 E HN 0.188 nan 8.360 nan 0.000 0.434 15 P HA 0.085 nan 4.420 nan 0.000 0.275 15 P C -0.889 176.189 177.300 -0.371 0.000 1.228 15 P CA -0.307 62.328 63.100 -0.775 0.000 0.786 15 P CB 0.930 32.470 31.700 -0.266 0.000 0.927 16 K N 2.829 123.122 120.400 -0.179 0.000 2.202 16 K HA 0.253 4.572 4.320 -0.001 0.000 0.264 16 K C -2.137 174.577 176.600 0.190 0.000 1.010 16 K CA -1.663 54.622 56.287 -0.004 0.000 0.940 16 K CB -0.676 31.787 32.500 -0.062 0.000 0.983 16 K HN 0.328 nan 8.250 nan 0.000 0.475 17 P HA -0.145 nan 4.420 nan 0.000 0.255 17 P C 0.384 177.808 177.300 0.208 0.000 1.161 17 P CA 1.353 64.536 63.100 0.139 0.000 0.768 17 P CB 0.081 31.839 31.700 0.096 0.000 0.746 18 G N 1.614 110.484 108.800 0.117 0.000 2.176 18 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.232 18 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.232 18 G C -0.194 174.611 174.900 -0.159 0.000 0.986 18 G CA -0.686 44.397 45.100 -0.027 0.000 0.643 18 G HN 0.397 nan 8.290 nan 0.000 0.522 19 F N 2.062 122.055 119.950 0.070 0.000 2.508 19 F HA 0.623 5.149 4.527 -0.001 0.000 0.325 19 F C -1.382 174.482 175.800 0.107 0.000 1.090 19 F CA -2.218 55.858 58.000 0.126 0.000 0.945 19 F CB 1.825 40.885 39.000 0.100 0.000 1.156 19 F HN -0.111 nan 8.300 nan 0.000 0.463 20 P HA 0.012 nan 4.420 nan 0.000 0.270 20 P C 0.043 177.499 177.300 0.260 0.000 1.223 20 P CA -0.033 63.200 63.100 0.220 0.000 0.785 20 P CB 1.095 32.914 31.700 0.199 0.000 0.923 21 E N 0.675 120.994 120.200 0.198 0.000 2.299 21 E HA -0.033 4.316 4.350 -0.001 0.000 0.193 21 E C -0.031 176.731 176.600 0.270 0.000 0.998 21 E CA 0.640 57.193 56.400 0.254 0.000 0.851 21 E CB 0.233 30.024 29.700 0.151 0.000 0.795 21 E HN 0.362 nan 8.360 nan 0.000 0.492 22 K N 0.958 121.464 120.400 0.176 0.000 2.578 22 K HA 0.213 4.532 4.320 -0.001 0.000 0.250 22 K C 0.565 177.231 176.600 0.110 0.000 0.955 22 K CA -0.230 56.123 56.287 0.110 0.000 0.825 22 K CB 1.591 34.134 32.500 0.071 0.000 1.151 22 K HN 0.096 nan 8.250 nan 0.000 0.432 23 I N -0.538 120.091 120.570 0.099 0.000 3.291 23 I HA 0.093 4.263 4.170 -0.001 0.000 0.279 23 I C 0.834 176.990 176.117 0.064 0.000 1.294 23 I CA 0.050 61.425 61.300 0.125 0.000 1.428 23 I CB 0.004 38.086 38.000 0.137 0.000 1.070 23 I HN 0.316 nan 8.210 nan 0.000 0.478 24 A N 1.923 124.762 122.820 0.032 0.000 2.540 24 A HA 0.391 4.710 4.320 -0.001 0.000 0.239 24 A C 1.621 179.211 177.584 0.011 0.000 1.061 24 A CA 0.586 52.628 52.037 0.010 0.000 0.758 24 A CB -0.585 18.418 19.000 0.005 0.000 0.991 24 A HN 1.014 nan 8.150 nan 0.000 0.502 25 G N 1.526 110.325 108.800 -0.003 0.000 2.186 25 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.266 25 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.266 25 G C 0.639 175.529 174.900 -0.017 0.000 0.982 25 G CA 1.376 46.470 45.100 -0.010 0.000 0.670 25 G HN 2.170 nan 8.290 nan 0.000 0.533 26 S N -1.116 114.578 115.700 -0.009 0.000 2.738 26 S HA 0.613 5.083 4.470 -0.001 0.000 0.284 26 S C 1.387 175.926 174.600 -0.102 0.000 1.146 26 S CA 0.358 58.534 58.200 -0.041 0.000 0.997 26 S CB 1.727 64.940 63.200 0.020 0.000 1.081 26 S HN 0.393 nan 8.310 nan 0.000 0.553 27 K N -0.460 119.789 120.400 -0.252 0.000 2.286 27 K HA -0.160 4.159 4.320 -0.001 0.000 0.203 27 K C 0.087 176.504 176.600 -0.304 0.000 1.045 27 K CA 1.459 57.523 56.287 -0.370 0.000 0.935 27 K CB -0.328 31.783 32.500 -0.649 0.000 0.737 27 K HN 0.784 nan 8.250 nan 0.000 0.460 28 Y N 0.996 121.314 120.300 0.030 0.000 2.625 28 Y HA 0.204 4.754 4.550 0.000 0.000 0.285 28 Y C -0.119 175.782 175.900 0.000 0.000 1.168 28 Y CA -1.264 56.861 58.100 0.041 0.000 1.250 28 Y CB -0.029 38.494 38.460 0.105 0.000 1.130 28 Y HN -0.009 nan 8.280 nan 0.000 0.526 29 D N 1.691 122.138 120.400 0.078 0.000 2.358 29 D HA 0.051 4.691 4.640 -0.001 0.000 0.258 29 D C -1.664 174.604 176.300 -0.054 0.000 1.223 29 D CA -1.306 52.695 54.000 0.002 0.000 0.886 29 D CB 1.732 42.521 40.800 -0.018 0.000 1.120 29 D HN 0.121 nan 8.370 nan 0.000 0.482 30 P HA -0.102 nan 4.420 nan 0.000 0.216 30 P C -0.104 177.045 177.300 -0.253 0.000 1.150 30 P CA 0.734 63.639 63.100 -0.325 0.000 0.837 30 P CB 0.219 31.397 31.700 -0.870 0.000 0.786 31 K N -1.250 119.026 120.400 -0.206 0.000 3.162 31 K HA -0.187 4.132 4.320 -0.001 0.000 0.268 31 K C -0.669 175.931 176.600 0.001 0.000 1.062 31 K CA 0.441 56.683 56.287 -0.076 0.000 0.769 31 K CB -2.534 29.949 32.500 -0.029 0.000 1.274 31 K HN 0.569 nan 8.250 nan 0.000 0.478 32 H N 0.641 119.716 119.070 0.007 0.000 2.848 32 H HA 0.037 4.593 4.556 -0.001 0.000 0.341 32 H C 0.472 175.801 175.328 0.002 0.000 1.060 32 H CA -0.524 55.526 56.048 0.004 0.000 1.444 32 H CB 0.664 30.425 29.762 -0.001 0.000 1.446 32 H HN 0.119 nan 8.280 nan 0.000 0.583 33 D N 5.307 125.788 120.400 0.134 0.000 2.339 33 D HA 0.031 4.670 4.640 -0.001 0.000 0.241 33 D C -1.447 174.878 176.300 0.042 0.000 1.183 33 D CA -2.380 51.659 54.000 0.065 0.000 0.859 33 D CB 1.081 41.907 40.800 0.042 0.000 1.067 33 D HN 0.306 nan 8.370 nan 0.000 0.484 34 P HA -0.221 nan 4.420 nan 0.000 0.220 34 P C 1.123 178.427 177.300 0.007 0.000 1.144 34 P CA 0.972 64.084 63.100 0.021 0.000 0.800 34 P CB 0.395 32.108 31.700 0.020 0.000 0.772 35 K N -0.244 120.161 120.400 0.008 0.000 2.063 35 K HA -0.157 4.163 4.320 -0.001 0.000 0.208 35 K C 2.222 178.819 176.600 -0.005 0.000 1.048 35 K CA 1.259 57.547 56.287 0.002 0.000 0.928 35 K CB -0.041 32.462 32.500 0.005 0.000 0.713 35 K HN 0.039 nan 8.250 nan 0.000 0.442 36 E N 0.551 120.747 120.200 -0.008 0.000 2.051 36 E HA -0.102 4.248 4.350 -0.001 0.000 0.189 36 E C 2.033 178.609 176.600 -0.040 0.000 0.979 36 E CA 0.725 57.111 56.400 -0.023 0.000 0.803 36 E CB -0.121 29.562 29.700 -0.028 0.000 0.761 36 E HN 0.313 nan 8.360 nan 0.000 0.451 37 L N 1.446 122.642 121.223 -0.046 0.000 2.261 37 L HA -0.163 4.176 4.340 -0.001 0.000 0.216 37 L C 1.422 178.270 176.870 -0.036 0.000 1.114 37 L CA 0.774 55.580 54.840 -0.057 0.000 0.777 37 L CB -0.377 41.657 42.059 -0.042 0.000 0.910 37 L HN 0.051 nan 8.230 nan 0.000 0.440 38 N N -0.484 118.202 118.700 -0.023 0.000 2.236 38 N HA 0.003 4.743 4.740 -0.001 0.000 0.196 38 N C 1.419 176.919 175.510 -0.016 0.000 1.114 38 N CA 0.208 53.248 53.050 -0.017 0.000 0.859 38 N CB 0.361 38.842 38.487 -0.010 0.000 0.982 38 N HN 0.330 nan 8.380 nan 0.000 0.493 39 K N 1.074 121.462 120.400 -0.019 0.000 2.032 39 K HA -0.111 4.209 4.320 -0.001 0.000 0.209 39 K C 1.759 178.350 176.600 -0.015 0.000 1.048 39 K CA 1.141 57.418 56.287 -0.016 0.000 0.927 39 K CB 0.031 32.520 32.500 -0.017 0.000 0.712 39 K HN 0.249 nan 8.250 nan 0.000 0.441 40 Q N 0.137 119.926 119.800 -0.019 0.000 2.061 40 Q HA -0.192 4.147 4.340 -0.001 0.000 0.204 40 Q C 2.227 178.220 176.000 -0.012 0.000 0.984 40 Q CA 1.668 57.462 55.803 -0.016 0.000 0.846 40 Q CB -0.252 28.473 28.738 -0.021 0.000 0.902 40 Q HN 0.369 nan 8.270 nan 0.000 0.421 41 A N 1.500 124.313 122.820 -0.012 0.000 1.908 41 A HA -0.241 4.079 4.320 -0.001 0.000 0.218 41 A C 1.660 179.240 177.584 -0.007 0.000 1.181 41 A CA 1.888 53.920 52.037 -0.009 0.000 0.627 41 A CB -0.499 18.495 19.000 -0.009 0.000 0.818 41 A HN 0.290 nan 8.150 nan 0.000 0.445 42 D N -0.531 119.865 120.400 -0.008 0.000 2.117 42 D HA -0.115 4.524 4.640 -0.001 0.000 0.197 42 D C 2.219 178.515 176.300 -0.006 0.000 0.987 42 D CA 1.510 55.506 54.000 -0.007 0.000 0.829 42 D CB -0.576 40.220 40.800 -0.007 0.000 0.961 42 D HN 0.394 nan 8.370 nan 0.000 0.460 43 S N 0.147 115.844 115.700 -0.006 0.000 2.380 43 S HA -0.163 4.306 4.470 -0.001 0.000 0.229 43 S C 2.108 176.707 174.600 -0.002 0.000 1.043 43 S CA 0.894 59.092 58.200 -0.004 0.000 1.038 43 S CB -0.259 62.939 63.200 -0.004 0.000 0.872 43 S HN 0.198 nan 8.310 nan 0.000 0.456 44 I N 1.730 122.299 120.570 -0.002 0.000 2.233 44 I HA -0.145 4.025 4.170 -0.001 0.000 0.243 44 I C 2.533 178.650 176.117 0.000 0.000 1.093 44 I CA 1.496 62.796 61.300 0.001 0.000 1.380 44 I CB -0.435 37.565 38.000 0.001 0.000 1.067 44 I HN 0.431 nan 8.210 nan 0.000 0.413 45 K N 1.331 121.729 120.400 -0.002 0.000 2.365 45 K HA -0.142 4.177 4.320 -0.001 0.000 0.199 45 K C 1.702 178.298 176.600 -0.005 0.000 1.045 45 K CA 1.052 57.338 56.287 -0.003 0.000 0.962 45 K CB -0.077 32.421 32.500 -0.003 0.000 0.759 45 K HN 0.421 nan 8.250 nan 0.000 0.469 46 Q N 0.623 120.418 119.800 -0.007 0.000 2.079 46 Q HA -0.045 4.294 4.340 -0.001 0.000 0.200 46 Q C 2.239 178.231 176.000 -0.014 0.000 0.974 46 Q CA 1.809 57.605 55.803 -0.012 0.000 0.840 46 Q CB -0.158 28.572 28.738 -0.013 0.000 0.898 46 Q HN 0.368 nan 8.270 nan 0.000 0.430 47 M N 0.404 119.999 119.600 -0.007 0.000 2.117 47 M HA -0.198 4.282 4.480 -0.001 0.000 0.262 47 M C 1.841 178.141 176.300 0.000 0.000 1.065 47 M CA 1.507 56.806 55.300 -0.003 0.000 1.114 47 M CB -0.205 32.402 32.600 0.011 0.000 1.361 47 M HN 0.201 nan 8.290 nan 0.000 0.408 48 E N -0.191 120.011 120.200 0.004 0.000 2.110 48 E HA -0.191 4.158 4.350 -0.001 0.000 0.193 48 E C 1.981 178.582 176.600 0.001 0.000 0.988 48 E CA 0.801 57.206 56.400 0.008 0.000 0.804 48 E CB -0.154 29.551 29.700 0.008 0.000 0.745 48 E HN 0.479 nan 8.360 nan 0.000 0.458 49 E N 1.060 121.255 120.200 -0.008 0.000 2.051 49 E HA -0.176 4.173 4.350 -0.001 0.000 0.192 49 E C 2.158 178.742 176.600 -0.027 0.000 0.991 49 E CA 0.943 57.334 56.400 -0.015 0.000 0.799 49 E CB 0.063 29.752 29.700 -0.018 0.000 0.748 49 E HN 0.205 nan 8.360 nan 0.000 0.449 50 R N 0.416 120.892 120.500 -0.040 0.000 2.073 50 R HA -0.090 4.249 4.340 -0.001 0.000 0.234 50 R C 2.142 178.405 176.300 -0.062 0.000 1.134 50 R CA 1.232 57.289 56.100 -0.072 0.000 0.952 50 R CB -0.374 29.864 30.300 -0.104 0.000 0.850 50 R HN 0.157 nan 8.270 nan 0.000 0.433 51 N N 1.180 119.866 118.700 -0.022 0.000 2.104 51 N HA -0.191 4.548 4.740 -0.001 0.000 0.190 51 N C 1.638 177.166 175.510 0.030 0.000 1.024 51 N CA 1.211 54.276 53.050 0.025 0.000 0.853 51 N CB -0.192 38.329 38.487 0.057 0.000 1.008 51 N HN 0.155 nan 8.380 nan 0.000 0.424 52 K N 1.517 121.926 120.400 0.015 0.000 2.044 52 K HA -0.105 4.215 4.320 -0.001 0.000 0.210 52 K C 1.835 178.438 176.600 0.005 0.000 1.049 52 K CA 1.408 57.706 56.287 0.018 0.000 0.927 52 K CB 0.061 32.565 32.500 0.006 0.000 0.713 52 K HN 0.094 nan 8.250 nan 0.000 0.443 53 K N -0.097 120.288 120.400 -0.024 0.000 2.026 53 K HA -0.127 4.193 4.320 -0.001 0.000 0.208 53 K C 2.279 178.837 176.600 -0.071 0.000 1.048 53 K CA 1.694 57.953 56.287 -0.047 0.000 0.929 53 K CB -0.137 32.322 32.500 -0.068 0.000 0.713 53 K HN 0.147 nan 8.250 nan 0.000 0.439 54 R N 0.529 120.967 120.500 -0.104 0.000 2.083 54 R HA -0.123 4.216 4.340 -0.001 0.000 0.237 54 R C 2.382 178.620 176.300 -0.103 0.000 1.137 54 R CA 1.493 57.461 56.100 -0.221 0.000 0.951 54 R CB -0.673 29.498 30.300 -0.214 0.000 0.851 54 R HN 0.024 nan 8.270 nan 0.000 0.434 55 V N 1.178 121.148 119.914 0.093 0.000 2.295 55 V HA -0.239 3.881 4.120 -0.001 0.000 0.246 55 V C 2.282 178.482 176.094 0.177 0.000 1.049 55 V CA 1.835 64.278 62.300 0.238 0.000 1.024 55 V CB -0.509 31.434 31.823 0.201 0.000 0.648 55 V HN 0.362 nan 8.190 nan 0.000 0.447 56 E N 0.310 120.559 120.200 0.081 0.000 2.058 56 E HA -0.313 4.037 4.350 -0.001 0.000 0.194 56 E C 2.114 178.740 176.600 0.043 0.000 0.997 56 E CA 1.791 58.219 56.400 0.047 0.000 0.801 56 E CB -0.203 29.508 29.700 0.018 0.000 0.746 56 E HN 0.649 nan 8.360 nan 0.000 0.450 57 N N -0.254 118.460 118.700 0.023 0.000 2.094 57 N HA -0.225 4.515 4.740 -0.001 0.000 0.191 57 N C 1.661 177.227 175.510 0.093 0.000 1.023 57 N CA 1.365 54.422 53.050 0.013 0.000 0.857 57 N CB -0.327 38.126 38.487 -0.057 0.000 1.013 57 N HN 0.140 nan 8.380 nan 0.000 0.426 58 F N 1.430 121.349 119.950 -0.051 0.000 2.102 58 F HA -0.036 4.491 4.527 -0.001 0.000 0.298 58 F C 1.916 177.750 175.800 0.058 0.000 1.105 58 F CA 1.450 59.476 58.000 0.043 0.000 1.239 58 F CB -0.536 38.591 39.000 0.212 0.000 0.991 58 F HN 0.027 nan 8.300 nan 0.000 0.474 59 K N 0.233 120.605 120.400 -0.047 0.000 2.009 59 K HA -0.213 4.107 4.320 -0.001 0.000 0.210 59 K C 2.284 178.815 176.600 -0.115 0.000 1.049 59 K CA 1.638 57.823 56.287 -0.170 0.000 0.929 59 K CB -0.311 32.150 32.500 -0.065 0.000 0.714 59 K HN 0.174 nan 8.250 nan 0.000 0.440 60 K N 0.251 120.626 120.400 -0.041 0.000 1.977 60 K HA -0.177 4.142 4.320 -0.001 0.000 0.218 60 K C 2.316 178.904 176.600 -0.019 0.000 1.051 60 K CA 2.358 58.631 56.287 -0.024 0.000 0.953 60 K CB -0.349 32.148 32.500 -0.005 0.000 0.727 60 K HN 0.348 nan 8.250 nan 0.000 0.445 61 T N -3.243 111.318 114.554 0.011 0.000 3.067 61 T HA 0.093 4.443 4.350 -0.001 0.000 0.261 61 T C 1.399 176.127 174.700 0.047 0.000 1.110 61 T CA 1.150 63.270 62.100 0.032 0.000 1.113 61 T CB 0.184 69.085 68.868 0.054 0.000 0.917 61 T HN 0.504 nan 8.240 nan 0.000 0.499 62 G N 0.938 109.751 108.800 0.022 0.000 2.212 62 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.266 62 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.266 62 G C 0.005 175.077 174.900 0.287 0.000 0.978 62 G CA 0.453 45.560 45.100 0.010 0.000 0.632 62 G HN 0.779 nan 8.290 nan 0.000 0.537 63 K N -0.214 120.397 120.400 0.351 0.000 2.274 63 K HA 0.638 4.958 4.320 -0.001 0.000 0.262 63 K C -0.814 176.018 176.600 0.387 0.000 0.961 63 K CA -1.023 55.465 56.287 0.335 0.000 0.833 63 K CB 0.738 33.336 32.500 0.164 0.000 1.102 63 K HN 0.056 nan 8.250 nan 0.000 0.436 64 F N 2.836 122.817 119.950 0.052 0.000 2.410 64 F HA 0.250 4.776 4.527 -0.001 0.000 0.348 64 F C -0.155 175.610 175.800 -0.058 0.000 1.106 64 F CA -0.178 57.706 58.000 -0.193 0.000 1.163 64 F CB 1.041 39.641 39.000 -0.667 0.000 1.129 64 F HN 0.445 nan 8.300 nan 0.000 0.516 65 E N 4.934 124.785 120.200 -0.582 0.000 2.218 65 E HA 0.152 4.502 4.350 -0.001 0.000 0.263 65 E C -0.781 175.575 176.600 -0.406 0.000 0.879 65 E CA -0.479 55.746 56.400 -0.291 0.000 0.762 65 E CB 0.751 30.342 29.700 -0.181 0.000 1.166 65 E HN 0.620 nan 8.360 nan 0.000 0.415 66 Y N 3.220 123.422 120.300 -0.163 0.000 2.314 66 Y HA 0.132 4.682 4.550 -0.001 0.000 0.294 66 Y C 0.550 176.415 175.900 -0.059 0.000 1.119 66 Y CA 0.885 58.962 58.100 -0.038 0.000 1.179 66 Y CB 0.486 39.026 38.460 0.133 0.000 1.025 66 Y HN 0.497 nan 8.280 nan 0.000 0.541 67 D N 0.753 121.147 120.400 -0.010 0.000 2.348 67 D HA -0.001 4.639 4.640 -0.001 0.000 0.259 67 D C 1.282 177.500 176.300 -0.137 0.000 1.296 67 D CA 0.268 54.221 54.000 -0.079 0.000 0.931 67 D CB 1.190 41.993 40.800 0.006 0.000 1.067 67 D HN 0.155 nan 8.370 nan 0.000 0.503 68 V N 4.519 124.318 119.914 -0.191 0.000 2.469 68 V HA -0.276 3.844 4.120 -0.001 0.000 0.251 68 V C 2.474 178.510 176.094 -0.097 0.000 1.064 68 V CA 1.991 64.199 62.300 -0.154 0.000 1.066 68 V CB -0.679 31.052 31.823 -0.153 0.000 0.667 68 V HN 0.685 nan 8.190 nan 0.000 0.461 69 A N -0.129 122.645 122.820 -0.077 0.000 1.940 69 A HA -0.231 4.088 4.320 -0.001 0.000 0.219 69 A C 2.220 179.779 177.584 -0.042 0.000 1.176 69 A CA 1.787 53.794 52.037 -0.050 0.000 0.631 69 A CB -0.363 18.616 19.000 -0.036 0.000 0.814 69 A HN 0.572 nan 8.150 nan 0.000 0.446 70 K N -0.675 119.699 120.400 -0.044 0.000 2.487 70 K HA 0.226 4.546 4.320 -0.001 0.000 0.192 70 K C -0.189 176.385 176.600 -0.044 0.000 1.027 70 K CA 0.024 56.290 56.287 -0.035 0.000 1.054 70 K CB 0.027 32.512 32.500 -0.025 0.000 0.824 70 K HN 0.496 nan 8.250 nan 0.000 0.510 71 I N 1.319 121.852 120.570 -0.061 0.000 2.472 71 I HA 0.013 4.182 4.170 -0.001 0.000 0.290 71 I C 0.359 176.449 176.117 -0.045 0.000 1.016 71 I CA -0.108 61.154 61.300 -0.063 0.000 1.348 71 I CB 1.496 39.443 38.000 -0.090 0.000 1.417 71 I HN -0.066 nan 8.210 nan 0.000 0.521 72 S N 0.000 115.679 115.700 -0.035 0.000 2.498 72 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 72 S CA 0.000 58.184 58.200 -0.026 0.000 1.107 72 S CB 0.000 63.188 63.200 -0.019 0.000 0.593 72 S HN 0.000 nan 8.310 nan 0.000 0.517