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 3i1t_1_W DATA FIRST_RESID 6 DATA SEQUENCE GGSTRNGRDS EAKRLGVKRF GGESVLAGSI IVRQRGTKFH AGANVGCGRD DATA SEQUENCE HTLFAKADGK VKFEVKGPKN RKFISIEAE 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 6 G C 0.000 174.900 174.900 -0.001 0.000 0.946 6 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 7 G N -1.594 107.205 108.800 -0.001 0.000 2.175 7 G HA2 0.345 4.305 3.960 -0.000 0.000 0.182 7 G HA3 0.345 4.305 3.960 -0.000 0.000 0.182 7 G C 0.255 175.154 174.900 -0.001 0.000 1.003 7 G CA 1.211 46.310 45.100 -0.001 0.000 0.666 7 G HN 2.317 nan 8.290 nan 0.000 0.506 8 S N -1.294 114.405 115.700 -0.001 0.000 2.542 8 S HA 0.840 5.310 4.470 -0.000 0.000 0.276 8 S C -0.555 174.045 174.600 -0.001 0.000 1.148 8 S CA 1.117 59.316 58.200 -0.001 0.000 0.886 8 S CB 1.832 65.031 63.200 -0.001 0.000 1.109 8 S HN 1.909 nan 8.310 nan 0.000 0.458 9 T N 2.417 116.970 114.554 -0.001 0.000 2.634 9 T HA 0.317 4.667 4.350 -0.000 0.000 0.223 9 T C -1.812 172.888 174.700 -0.001 0.000 2.250 9 T CA 0.257 62.357 62.100 -0.001 0.000 0.925 9 T CB -0.578 68.290 68.868 -0.001 0.000 2.379 9 T HN 1.425 nan 8.240 nan 0.000 0.333 10 R N 1.111 121.611 120.500 -0.001 0.000 2.983 10 R HA -0.111 4.229 4.340 -0.000 0.000 0.272 10 R C -0.358 175.942 176.300 -0.001 0.000 0.926 10 R CA 0.666 56.766 56.100 -0.001 0.000 0.667 10 R CB -1.989 28.310 30.300 -0.001 0.000 1.540 10 R HN 0.498 nan 8.270 nan 0.000 0.467 11 N N 0.837 119.537 118.700 -0.001 0.000 2.461 11 N HA 0.035 4.775 4.740 -0.000 0.000 0.188 11 N C 1.371 176.881 175.510 -0.001 0.000 1.134 11 N CA 1.364 54.413 53.050 -0.001 0.000 0.878 11 N CB 0.489 38.975 38.487 -0.001 0.000 0.972 11 N HN 0.692 nan 8.380 nan 0.000 0.456 12 G N 0.249 109.049 108.800 -0.001 0.000 2.779 12 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.284 12 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.284 12 G C 0.010 174.910 174.900 -0.000 0.000 1.326 12 G CA 0.566 45.666 45.100 -0.001 0.000 0.983 12 G HN 0.690 nan 8.290 nan 0.000 0.555 13 R N -1.612 118.888 120.500 -0.000 0.000 3.263 13 R HA 0.492 4.832 4.340 -0.000 0.000 0.262 13 R C 0.475 176.775 176.300 0.000 0.000 0.996 13 R CA 0.434 56.534 56.100 -0.000 0.000 0.858 13 R CB -0.625 29.675 30.300 0.000 0.000 1.538 13 R HN 0.355 nan 8.270 nan 0.000 0.419 14 D N -0.149 120.251 120.400 0.000 0.000 2.107 14 D HA 0.061 4.701 4.640 -0.000 0.000 0.204 14 D C 0.177 176.478 176.300 0.002 0.000 0.978 14 D CA 2.089 56.089 54.000 0.001 0.000 0.852 14 D CB -0.178 40.623 40.800 0.001 0.000 1.008 14 D HN 0.459 nan 8.370 nan 0.000 0.458 15 S N -0.337 115.365 115.700 0.002 0.000 3.011 15 S HA -0.272 4.198 4.470 -0.000 0.000 0.278 15 S C 0.709 175.312 174.600 0.005 0.000 1.300 15 S CA 1.377 59.579 58.200 0.004 0.000 1.248 15 S CB -0.596 62.607 63.200 0.005 0.000 1.517 15 S HN 0.353 nan 8.310 nan 0.000 0.685 16 E N -1.064 119.138 120.200 0.004 0.000 3.437 16 E HA -0.353 3.997 4.350 -0.000 0.000 0.407 16 E C 0.566 177.170 176.600 0.006 0.000 1.489 16 E CA 2.555 58.958 56.400 0.004 0.000 1.375 16 E CB -1.738 27.965 29.700 0.004 0.000 1.472 16 E HN 2.156 nan 8.360 nan 0.000 0.418 17 A N 1.155 123.980 122.820 0.009 0.000 2.697 17 A HA 0.176 4.496 4.320 -0.000 0.000 0.677 17 A C -0.032 177.559 177.584 0.012 0.000 0.304 17 A CA 2.316 54.360 52.037 0.012 0.000 0.117 17 A CB -0.913 18.093 19.000 0.009 0.000 3.916 17 A HN 1.917 nan 8.150 nan 0.000 0.544 18 K N -1.420 118.991 120.400 0.017 0.000 3.705 18 K HA 0.036 4.356 4.320 -0.000 0.000 0.867 18 K C -0.077 176.540 176.600 0.029 0.000 1.938 18 K CA 1.462 57.762 56.287 0.022 0.000 1.526 18 K CB -0.797 31.711 32.500 0.012 0.000 3.306 18 K HN 2.142 nan 8.250 nan 0.000 0.138 19 R N 3.125 123.657 120.500 0.054 0.000 2.697 19 R HA 0.272 4.612 4.340 -0.000 0.000 0.265 19 R C -0.074 176.244 176.300 0.031 0.000 1.009 19 R CA 0.546 56.691 56.100 0.074 0.000 1.099 19 R CB 0.080 30.485 30.300 0.175 0.000 0.965 19 R HN 0.435 nan 8.270 nan 0.000 0.428 20 L N 1.083 122.307 121.223 0.001 0.000 3.425 20 L HA 0.348 4.688 4.340 -0.000 0.000 0.330 20 L C 0.549 177.318 176.870 -0.169 0.000 1.317 20 L CA 0.193 54.990 54.840 -0.071 0.000 0.940 20 L CB 1.431 43.444 42.059 -0.076 0.000 1.378 20 L HN 1.006 nan 8.230 nan 0.000 0.611 21 G N 0.144 108.897 108.800 -0.079 0.000 4.867 21 G HA2 0.379 4.339 3.960 -0.000 0.000 0.258 21 G HA3 0.379 4.339 3.960 -0.000 0.000 0.258 21 G C 0.025 174.992 174.900 0.112 0.000 0.999 21 G CA -0.241 44.788 45.100 -0.120 0.000 0.797 21 G HN 0.024 nan 8.290 nan 0.000 0.505 22 V N 0.415 120.383 119.914 0.089 0.000 2.621 22 V HA 0.226 4.346 4.120 -0.000 0.000 0.300 22 V C 0.884 177.044 176.094 0.109 0.000 1.031 22 V CA -0.285 62.068 62.300 0.087 0.000 1.210 22 V CB -0.854 30.957 31.823 -0.021 0.000 0.864 22 V HN 1.225 nan 8.190 nan 0.000 0.477 23 K N 2.985 123.477 120.400 0.154 0.000 2.035 23 K HA -0.277 4.043 4.320 -0.000 0.000 0.469 23 K C 0.075 176.816 176.600 0.236 0.000 1.683 23 K CA 1.344 57.747 56.287 0.193 0.000 0.931 23 K CB -0.679 31.850 32.500 0.049 0.000 1.373 23 K HN 0.821 nan 8.250 nan 0.000 0.781 24 R N -0.133 120.479 120.500 0.186 0.000 2.715 24 R HA 0.241 4.581 4.340 -0.000 0.000 0.266 24 R C 0.189 176.657 176.300 0.279 0.000 0.981 24 R CA 1.354 57.564 56.100 0.183 0.000 1.105 24 R CB -0.372 29.995 30.300 0.112 0.000 0.953 24 R HN 0.639 nan 8.270 nan 0.000 0.432 25 F N -2.590 117.385 119.950 0.042 0.000 2.822 25 F HA 0.185 4.712 4.527 0.000 0.000 0.323 25 F C -0.332 175.480 175.800 0.021 0.000 1.133 25 F CA -0.390 57.630 58.000 0.033 0.000 0.941 25 F CB 0.533 39.559 39.000 0.042 0.000 1.263 25 F HN 0.522 nan 8.300 nan 0.000 0.451 26 G N 2.994 111.067 108.800 -1.212 0.000 2.894 26 G HA2 0.385 4.345 3.960 -0.000 0.000 0.265 26 G HA3 0.385 4.345 3.960 -0.000 0.000 0.265 26 G C 0.556 174.889 174.900 -0.944 0.000 0.735 26 G CA 0.077 44.630 45.100 -0.912 0.000 2.064 26 G HN 1.140 nan 8.290 nan 0.000 0.590 27 G N 0.440 109.030 108.800 -0.350 0.000 2.272 27 G HA2 0.327 4.287 3.960 -0.000 0.000 0.247 27 G HA3 0.327 4.287 3.960 -0.000 0.000 0.247 27 G C 0.240 175.162 174.900 0.038 0.000 1.272 27 G CA -0.165 45.018 45.100 0.138 0.000 0.921 27 G HN 0.517 nan 8.290 nan 0.000 0.495 28 E N 1.089 121.360 120.200 0.118 0.000 3.218 28 E HA 0.288 4.638 4.350 -0.000 0.000 0.265 28 E C 2.018 178.636 176.600 0.030 0.000 1.393 28 E CA 0.001 56.433 56.400 0.053 0.000 1.160 28 E CB 0.496 30.247 29.700 0.085 0.000 1.272 28 E HN 0.295 nan 8.360 nan 0.000 0.720 29 S N -1.174 114.542 115.700 0.027 0.000 2.387 29 S HA -0.110 4.360 4.470 -0.000 0.000 0.230 29 S C 0.389 174.995 174.600 0.009 0.000 1.035 29 S CA 1.130 59.342 58.200 0.020 0.000 1.014 29 S CB -0.117 63.108 63.200 0.041 0.000 0.836 29 S HN 0.377 nan 8.310 nan 0.000 0.466 30 V N 1.324 121.264 119.914 0.043 0.000 2.697 30 V HA 0.473 4.593 4.120 -0.000 0.000 0.296 30 V C -2.017 174.123 176.094 0.076 0.000 1.140 30 V CA -0.913 61.408 62.300 0.035 0.000 0.921 30 V CB 1.287 33.256 31.823 0.243 0.000 1.036 30 V HN 0.236 nan 8.190 nan 0.000 0.438 31 L N 6.307 127.550 121.223 0.033 0.000 2.313 31 L HA 0.732 5.072 4.340 -0.000 0.000 0.283 31 L C 1.309 178.209 176.870 0.050 0.000 1.013 31 L CA -0.271 54.603 54.840 0.057 0.000 0.816 31 L CB 1.874 43.973 42.059 0.066 0.000 1.236 31 L HN 0.769 nan 8.230 nan 0.000 0.419 32 A N 2.492 125.355 122.820 0.072 0.000 2.247 32 A HA 0.102 4.422 4.320 -0.000 0.000 0.205 32 A C 1.347 178.950 177.584 0.033 0.000 1.261 32 A CA 0.347 52.431 52.037 0.079 0.000 0.853 32 A CB -1.060 17.979 19.000 0.066 0.000 0.793 32 A HN 0.892 nan 8.150 nan 0.000 0.487 33 G N -0.318 108.482 108.800 0.000 0.000 2.515 33 G HA2 0.345 4.305 3.960 -0.000 0.000 0.290 33 G HA3 0.345 4.305 3.960 -0.000 0.000 0.290 33 G C 0.403 175.296 174.900 -0.013 0.000 0.795 33 G CA 0.866 45.950 45.100 -0.027 0.000 1.866 33 G HN 1.205 nan 8.290 nan 0.000 0.476 34 S N 1.179 116.887 115.700 0.014 0.000 3.906 34 S HA -0.147 4.323 4.470 -0.000 0.000 0.201 34 S C 1.338 175.960 174.600 0.037 0.000 1.133 34 S CA 0.063 58.281 58.200 0.031 0.000 0.788 34 S CB -1.835 61.363 63.200 -0.002 0.000 0.740 34 S HN 0.552 nan 8.310 nan 0.000 0.763 35 I N 1.650 122.241 120.570 0.035 0.000 2.612 35 I HA -0.026 4.144 4.170 -0.000 0.000 0.142 35 I C 1.426 177.567 176.117 0.040 0.000 0.945 35 I CA 1.103 62.425 61.300 0.037 0.000 1.293 35 I CB -0.456 37.560 38.000 0.027 0.000 1.069 35 I HN 0.613 nan 8.210 nan 0.000 0.419 36 I N 1.156 121.745 120.570 0.030 0.000 7.576 36 I HA -0.170 4.000 4.170 -0.000 0.000 0.126 36 I C 0.146 176.287 176.117 0.040 0.000 1.681 36 I CA -0.342 60.973 61.300 0.024 0.000 2.287 36 I CB -1.363 36.644 38.000 0.012 0.000 3.377 36 I HN 0.286 nan 8.210 nan 0.000 0.239 37 V N 3.250 123.194 119.914 0.050 0.000 3.625 37 V HA 0.237 4.357 4.120 -0.000 0.000 0.302 37 V C 1.679 177.803 176.094 0.050 0.000 1.112 37 V CA 0.594 62.950 62.300 0.092 0.000 1.173 37 V CB 0.593 32.458 31.823 0.070 0.000 1.096 37 V HN 0.976 nan 8.190 nan 0.000 0.486 38 R N -2.052 118.489 120.500 0.068 0.000 3.594 38 R HA -0.208 4.132 4.340 -0.000 0.000 0.317 38 R C 1.134 177.254 176.300 -0.300 0.000 0.681 38 R CA 1.667 57.707 56.100 -0.100 0.000 1.656 38 R CB -1.600 28.664 30.300 -0.059 0.000 1.720 38 R HN 0.863 nan 8.270 nan 0.000 0.480 39 Q N 2.077 121.762 119.800 -0.191 0.000 2.514 39 Q HA -0.025 4.315 4.340 -0.000 0.000 0.243 39 Q C 0.317 176.092 176.000 -0.375 0.000 1.339 39 Q CA 0.834 56.510 55.803 -0.211 0.000 0.879 39 Q CB 0.122 28.816 28.738 -0.074 0.000 1.625 39 Q HN 0.373 nan 8.270 nan 0.000 0.542 40 R N 1.367 121.546 120.500 -0.535 0.000 2.393 40 R HA 0.174 4.514 4.340 -0.000 0.000 0.244 40 R C 0.752 176.650 176.300 -0.669 0.000 0.920 40 R CA 0.716 56.490 56.100 -0.543 0.000 1.076 40 R CB 0.553 30.535 30.300 -0.530 0.000 1.119 40 R HN 0.625 nan 8.270 nan 0.000 0.524 41 G N -1.742 106.659 108.800 -0.665 0.000 4.469 41 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.183 41 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.183 41 G C 0.659 175.314 174.900 -0.409 0.000 0.797 41 G CA -0.226 44.327 45.100 -0.912 0.000 0.770 41 G HN 0.199 nan 8.290 nan 0.000 0.484 42 T N 1.067 115.463 114.554 -0.263 0.000 3.098 42 T HA 0.159 4.509 4.350 -0.000 0.000 0.266 42 T C 0.470 175.126 174.700 -0.074 0.000 1.145 42 T CA 1.015 63.038 62.100 -0.128 0.000 1.092 42 T CB 0.007 68.820 68.868 -0.092 0.000 0.908 42 T HN 0.055 nan 8.240 nan 0.000 0.526 43 K N 0.567 120.896 120.400 -0.119 0.000 2.633 43 K HA 0.260 4.580 4.320 -0.000 0.000 0.320 43 K C -1.094 175.500 176.600 -0.009 0.000 1.312 43 K CA -0.529 55.748 56.287 -0.016 0.000 1.081 43 K CB 0.182 32.703 32.500 0.036 0.000 1.406 43 K HN 0.025 nan 8.250 nan 0.000 0.519 44 F N 2.540 122.484 119.950 -0.010 0.000 2.380 44 F HA 0.140 4.667 4.527 -0.000 0.000 0.295 44 F C 1.665 177.590 175.800 0.208 0.000 1.292 44 F CA 0.513 58.534 58.000 0.035 0.000 1.248 44 F CB 0.472 39.328 39.000 -0.240 0.000 1.338 44 F HN 0.385 nan 8.300 nan 0.000 0.524 45 H N -0.200 119.265 119.070 0.659 0.000 2.690 45 H HA 0.861 5.417 4.556 -0.000 0.000 0.368 45 H C -0.668 174.799 175.328 0.232 0.000 1.150 45 H CA -0.779 55.479 56.048 0.349 0.000 1.174 45 H CB 1.059 30.978 29.762 0.261 0.000 1.684 45 H HN 0.722 nan 8.280 nan 0.000 0.538 46 A N 1.242 124.126 122.820 0.108 0.000 4.887 46 A HA 0.590 4.910 4.320 -0.000 0.000 0.228 46 A C 0.485 178.013 177.584 -0.093 0.000 0.933 46 A CA 0.224 52.180 52.037 -0.135 0.000 0.598 46 A CB -0.226 18.421 19.000 -0.587 0.000 1.909 46 A HN 1.689 nan 8.150 nan 0.000 0.946 47 G N -0.859 107.849 108.800 -0.153 0.000 2.606 47 G HA2 0.245 4.205 3.960 -0.000 0.000 0.285 47 G HA3 0.245 4.205 3.960 -0.000 0.000 0.285 47 G C 0.937 175.799 174.900 -0.065 0.000 1.311 47 G CA 1.164 46.207 45.100 -0.095 0.000 0.922 47 G HN 2.419 nan 8.290 nan 0.000 0.559 48 A N 0.861 123.650 122.820 -0.052 0.000 2.543 48 A HA 0.460 4.780 4.320 -0.000 0.000 0.258 48 A C 1.035 178.584 177.584 -0.060 0.000 1.391 48 A CA 1.037 53.047 52.037 -0.045 0.000 1.066 48 A CB -0.909 18.068 19.000 -0.038 0.000 0.972 48 A HN 1.722 nan 8.150 nan 0.000 0.560 49 N N -0.732 117.928 118.700 -0.066 0.000 2.542 49 N HA 0.024 4.764 4.740 -0.000 0.000 0.253 49 N C -0.460 175.002 175.510 -0.080 0.000 1.461 49 N CA 0.275 53.253 53.050 -0.120 0.000 1.115 49 N CB -1.171 37.229 38.487 -0.146 0.000 1.439 49 N HN 0.252 nan 8.380 nan 0.000 0.533 50 V N -1.830 118.089 119.914 0.008 0.000 2.901 50 V HA 0.735 4.855 4.120 -0.000 0.000 0.307 50 V C 0.901 177.083 176.094 0.147 0.000 1.084 50 V CA 1.057 63.428 62.300 0.118 0.000 1.184 50 V CB 0.923 32.837 31.823 0.152 0.000 0.941 50 V HN 0.384 nan 8.190 nan 0.000 0.493 51 G N 0.753 109.669 108.800 0.194 0.000 2.830 51 G HA2 0.280 4.240 3.960 -0.000 0.000 0.177 51 G HA3 0.280 4.240 3.960 -0.000 0.000 0.177 51 G C 0.418 175.363 174.900 0.074 0.000 1.649 51 G CA 0.404 45.724 45.100 0.368 0.000 0.867 51 G HN 1.894 nan 8.290 nan 0.000 0.780 52 C N 2.125 121.435 119.300 0.017 0.000 3.442 52 C HA -0.046 4.414 4.460 -0.000 0.000 0.288 52 C C 1.950 176.868 174.990 -0.121 0.000 1.238 52 C CA 0.354 59.306 59.018 -0.112 0.000 2.320 52 C CB -1.904 25.564 27.740 -0.454 0.000 1.459 52 C HN 1.390 nan 8.230 nan 0.000 0.544 53 G N 2.551 111.289 108.800 -0.104 0.000 2.800 53 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.190 53 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.190 53 G C 1.207 175.994 174.900 -0.188 0.000 1.468 53 G CA 1.343 46.340 45.100 -0.172 0.000 0.840 53 G HN 0.792 nan 8.290 nan 0.000 0.588 54 R N -0.213 120.164 120.500 -0.206 0.000 2.196 54 R HA 0.117 4.457 4.340 -0.000 0.000 0.186 54 R C 1.613 177.658 176.300 -0.425 0.000 1.163 54 R CA 0.509 56.457 56.100 -0.254 0.000 1.146 54 R CB -0.082 30.116 30.300 -0.171 0.000 1.113 54 R HN 0.496 nan 8.270 nan 0.000 0.513 55 D N 1.297 121.531 120.400 -0.278 0.000 2.400 55 D HA -0.078 4.562 4.640 -0.000 0.000 0.243 55 D C -0.220 176.009 176.300 -0.118 0.000 1.184 55 D CA 0.209 54.077 54.000 -0.220 0.000 0.853 55 D CB -0.386 40.379 40.800 -0.058 0.000 0.944 55 D HN 0.396 nan 8.370 nan 0.000 0.501 56 H N -2.059 116.991 119.070 -0.033 0.000 3.631 56 H HA -0.164 4.392 4.556 -0.000 0.000 0.202 56 H C -0.196 175.125 175.328 -0.013 0.000 1.029 56 H CA 1.232 57.261 56.048 -0.031 0.000 1.208 56 H CB -2.573 27.168 29.762 -0.035 0.000 1.124 56 H HN 0.229 nan 8.280 nan 0.000 0.329 57 T N 4.314 118.904 114.554 0.059 0.000 2.640 57 T HA 0.016 4.366 4.350 -0.000 0.000 0.252 57 T C 1.050 175.803 174.700 0.088 0.000 1.038 57 T CA -0.151 61.985 62.100 0.059 0.000 1.307 57 T CB -0.128 68.758 68.868 0.029 0.000 1.014 57 T HN 0.119 nan 8.240 nan 0.000 0.523 58 L N 5.053 126.334 121.223 0.096 0.000 2.559 58 L HA 0.240 4.580 4.340 -0.000 0.000 0.274 58 L C -0.079 176.880 176.870 0.149 0.000 1.205 58 L CA 0.483 55.391 54.840 0.113 0.000 0.907 58 L CB -0.552 41.553 42.059 0.076 0.000 1.153 58 L HN 0.574 nan 8.230 nan 0.000 0.490 59 F N 4.635 124.583 119.950 -0.004 0.000 2.495 59 F HA 0.639 5.166 4.527 -0.000 0.000 0.327 59 F C -0.041 175.762 175.800 0.005 0.000 1.103 59 F CA -1.065 56.932 58.000 -0.006 0.000 0.949 59 F CB 1.495 40.484 39.000 -0.018 0.000 1.142 59 F HN 0.530 nan 8.300 nan 0.000 0.457 60 A N 6.888 129.267 122.820 -0.735 0.000 2.391 60 A HA 0.280 4.600 4.320 -0.000 0.000 0.316 60 A C 1.125 178.090 177.584 -1.031 0.000 1.381 60 A CA -0.472 51.175 52.037 -0.651 0.000 0.998 60 A CB 0.130 18.954 19.000 -0.294 0.000 1.147 60 A HN 1.074 nan 8.150 nan 0.000 0.545 61 K N 2.226 122.130 120.400 -0.827 0.000 1.985 61 K HA -0.044 4.276 4.320 -0.000 0.000 0.210 61 K C 1.157 177.614 176.600 -0.238 0.000 1.047 61 K CA 1.706 57.683 56.287 -0.517 0.000 0.932 61 K CB -0.057 32.363 32.500 -0.134 0.000 0.716 61 K HN 0.814 nan 8.250 nan 0.000 0.439 62 A N 0.999 123.718 122.820 -0.168 0.000 2.517 62 A HA 0.269 4.589 4.320 -0.000 0.000 0.280 62 A C -0.913 176.617 177.584 -0.090 0.000 1.353 62 A CA -0.336 51.648 52.037 -0.089 0.000 0.907 62 A CB 0.353 19.319 19.000 -0.056 0.000 1.495 62 A HN 0.478 nan 8.150 nan 0.000 0.506 63 D N -2.347 118.023 120.400 -0.051 0.000 2.419 63 D HA 0.694 5.334 4.640 -0.000 0.000 0.234 63 D C 0.028 176.309 176.300 -0.032 0.000 1.014 63 D CA 0.162 54.140 54.000 -0.038 0.000 0.919 63 D CB 1.351 42.135 40.800 -0.026 0.000 1.366 63 D HN 1.441 nan 8.370 nan 0.000 0.490 64 G N 0.088 108.872 108.800 -0.026 0.000 2.334 64 G HA2 0.262 4.222 3.960 -0.000 0.000 0.249 64 G HA3 0.262 4.222 3.960 -0.000 0.000 0.249 64 G C -1.547 173.350 174.900 -0.005 0.000 1.327 64 G CA -0.940 44.145 45.100 -0.025 0.000 0.979 64 G HN 0.589 nan 8.290 nan 0.000 0.471 65 K N -0.438 119.969 120.400 0.012 0.000 2.118 65 K HA 0.681 5.001 4.320 -0.000 0.000 0.254 65 K C -0.032 176.619 176.600 0.085 0.000 0.961 65 K CA -0.611 55.712 56.287 0.059 0.000 0.876 65 K CB 2.194 34.721 32.500 0.044 0.000 1.077 65 K HN 0.431 nan 8.250 nan 0.000 0.440 66 V N 3.635 123.635 119.914 0.142 0.000 2.439 66 V HA 0.033 4.153 4.120 -0.000 0.000 0.271 66 V C 1.408 177.595 176.094 0.155 0.000 1.040 66 V CA 0.026 62.405 62.300 0.131 0.000 1.002 66 V CB 0.862 32.795 31.823 0.182 0.000 1.000 66 V HN 0.706 nan 8.190 nan 0.000 0.477 67 K N 3.791 124.254 120.400 0.106 0.000 2.103 67 K HA -0.004 4.316 4.320 -0.000 0.000 0.204 67 K C 0.702 177.437 176.600 0.226 0.000 1.052 67 K CA 0.534 56.895 56.287 0.124 0.000 0.945 67 K CB -0.052 32.489 32.500 0.069 0.000 0.722 67 K HN 0.526 nan 8.250 nan 0.000 0.443 68 F N 1.885 121.872 119.950 0.062 0.000 3.004 68 F HA -0.261 4.266 4.527 -0.000 0.000 0.264 68 F C 0.092 175.939 175.800 0.078 0.000 0.979 68 F CA 0.789 58.831 58.000 0.071 0.000 0.896 68 F CB -1.280 37.753 39.000 0.055 0.000 0.813 68 F HN 0.226 nan 8.300 nan 0.000 0.804 69 E N -0.098 120.251 120.200 0.249 0.000 2.404 69 E HA 0.283 4.633 4.350 -0.000 0.000 0.261 69 E C 0.576 177.328 176.600 0.254 0.000 1.074 69 E CA 0.436 56.964 56.400 0.213 0.000 0.917 69 E CB 1.177 30.971 29.700 0.156 0.000 0.965 69 E HN 0.201 nan 8.360 nan 0.000 0.433 70 V N 3.569 123.600 119.914 0.195 0.000 3.337 70 V HA 0.174 4.294 4.120 -0.000 0.000 0.307 70 V C 0.374 176.537 176.094 0.115 0.000 1.505 70 V CA -0.026 62.366 62.300 0.154 0.000 1.072 70 V CB -0.049 31.843 31.823 0.115 0.000 0.929 70 V HN 0.584 nan 8.190 nan 0.000 0.455 71 K N 0.737 121.228 120.400 0.151 0.000 3.206 71 K HA 0.632 4.952 4.320 -0.000 0.000 0.284 71 K C 0.810 177.516 176.600 0.178 0.000 1.082 71 K CA 0.413 56.775 56.287 0.125 0.000 1.536 71 K CB -0.194 32.368 32.500 0.104 0.000 1.993 71 K HN 0.571 nan 8.250 nan 0.000 0.646 72 G N 0.823 109.745 108.800 0.203 0.000 2.757 72 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.638 72 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.638 72 G C -2.844 172.127 174.900 0.119 0.000 1.344 72 G CA -1.073 44.196 45.100 0.281 0.000 0.855 72 G HN 0.267 nan 8.290 nan 0.000 0.537 73 P HA 0.387 nan 4.420 nan 0.000 0.275 73 P C 0.200 177.498 177.300 -0.004 0.000 1.228 73 P CA 0.097 63.216 63.100 0.031 0.000 0.786 73 P CB 0.764 32.479 31.700 0.024 0.000 0.927 74 K N 2.714 123.112 120.400 -0.004 0.000 4.075 74 K HA -0.411 3.909 4.320 -0.000 0.000 0.278 74 K C 0.638 177.223 176.600 -0.025 0.000 0.862 74 K CA 0.653 56.933 56.287 -0.012 0.000 0.762 74 K CB -1.192 31.300 32.500 -0.013 0.000 1.660 74 K HN 0.683 nan 8.250 nan 0.000 0.437 75 N N -0.022 118.666 118.700 -0.019 0.000 2.065 75 N HA -0.334 4.406 4.740 -0.000 0.000 0.169 75 N C 0.065 175.530 175.510 -0.074 0.000 0.608 75 N CA 2.456 55.489 53.050 -0.029 0.000 1.363 75 N CB -0.509 37.965 38.487 -0.021 0.000 1.390 75 N HN 0.788 nan 8.380 nan 0.000 0.417 76 R N -0.278 120.166 120.500 -0.094 0.000 3.868 76 R HA -0.171 4.169 4.340 -0.000 0.000 0.476 76 R C 0.562 176.732 176.300 -0.218 0.000 0.241 76 R CA 2.164 58.152 56.100 -0.187 0.000 1.496 76 R CB -1.247 28.802 30.300 -0.419 0.000 1.052 76 R HN 0.769 nan 8.270 nan 0.000 0.541 77 K N -2.270 117.890 120.400 -0.399 0.000 2.999 77 K HA 0.574 4.894 4.320 -0.000 0.000 0.255 77 K C -0.769 175.727 176.600 -0.173 0.000 1.659 77 K CA 0.334 56.505 56.287 -0.194 0.000 1.029 77 K CB 0.365 32.861 32.500 -0.007 0.000 2.182 77 K HN 0.299 nan 8.250 nan 0.000 0.396 78 F N -0.194 119.865 119.950 0.180 0.000 2.183 78 F HA -0.097 4.430 4.527 -0.000 0.000 0.318 78 F C -0.873 174.936 175.800 0.015 0.000 1.293 78 F CA -0.525 57.533 58.000 0.096 0.000 0.912 78 F CB -0.667 38.343 39.000 0.016 0.000 4.135 78 F HN 0.035 nan 8.300 nan 0.000 0.137 79 I N 1.678 122.337 120.570 0.148 0.000 2.571 79 I HA 0.568 4.738 4.170 -0.000 0.000 0.289 79 I C -0.491 175.578 176.117 -0.080 0.000 1.115 79 I CA -0.362 60.841 61.300 -0.161 0.000 1.045 79 I CB 2.179 39.929 38.000 -0.416 0.000 1.238 79 I HN 0.559 nan 8.210 nan 0.000 0.424 80 S N 5.422 121.075 115.700 -0.078 0.000 2.810 80 S HA 0.848 5.318 4.470 -0.000 0.000 0.315 80 S C -0.665 173.913 174.600 -0.036 0.000 1.138 80 S CA -0.665 57.508 58.200 -0.044 0.000 0.889 80 S CB 2.612 65.801 63.200 -0.018 0.000 1.236 80 S HN 0.561 nan 8.310 nan 0.000 0.548 81 I N -1.635 118.919 120.570 -0.027 0.000 3.191 81 I HA 0.835 5.005 4.170 -0.000 0.000 0.313 81 I C -1.342 174.771 176.117 -0.006 0.000 1.193 81 I CA -0.517 60.778 61.300 -0.007 0.000 0.968 81 I CB 2.026 40.014 38.000 -0.021 0.000 1.262 81 I HN 0.517 nan 8.210 nan 0.000 0.456 82 E N 2.547 122.749 120.200 0.003 0.000 2.378 82 E HA 0.438 4.788 4.350 -0.000 0.000 0.282 82 E C -1.167 175.430 176.600 -0.005 0.000 0.910 82 E CA -0.708 55.691 56.400 -0.002 0.000 0.816 82 E CB 1.901 31.605 29.700 0.007 0.000 1.359 82 E HN 1.057 nan 8.360 nan 0.000 0.397 83 A N 4.412 127.225 122.820 -0.013 0.000 2.544 83 A HA 0.146 4.466 4.320 -0.000 0.000 0.286 83 A C 0.180 177.755 177.584 -0.016 0.000 1.274 83 A CA 0.851 52.878 52.037 -0.017 0.000 0.943 83 A CB -0.605 18.384 19.000 -0.019 0.000 1.032 83 A HN 0.740 nan 8.150 nan 0.000 0.560 84 E N 0.000 120.189 120.200 -0.018 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 84 E CA 0.000 56.389 56.400 -0.019 0.000 0.976 84 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440