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 3og0_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 0.000 174.899 174.900 -0.001 0.000 0.946 6 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 7 G N -0.590 108.209 108.800 -0.001 0.000 2.148 7 G HA2 0.312 4.272 3.960 -0.000 0.000 0.157 7 G HA3 0.312 4.272 3.960 -0.000 0.000 0.157 7 G C 0.183 175.082 174.900 -0.002 0.000 1.012 7 G CA 0.843 45.943 45.100 -0.001 0.000 0.677 7 G HN 2.174 nan 8.290 nan 0.000 0.506 8 S N -1.608 114.091 115.700 -0.002 0.000 2.567 8 S HA 0.898 5.368 4.470 -0.000 0.000 0.270 8 S C -0.385 174.214 174.600 -0.002 0.000 1.152 8 S CA 1.143 59.342 58.200 -0.002 0.000 0.835 8 S CB 1.813 65.012 63.200 -0.002 0.000 1.115 8 S HN 2.022 nan 8.310 nan 0.000 0.459 9 T N 1.666 116.218 114.554 -0.002 0.000 2.623 9 T HA 0.168 4.518 4.350 -0.000 0.000 0.157 9 T C -1.944 172.754 174.700 -0.002 0.000 2.648 9 T CA 0.243 62.341 62.100 -0.002 0.000 1.012 9 T CB -0.935 67.931 68.868 -0.002 0.000 2.560 9 T HN 1.437 nan 8.240 nan 0.000 0.259 10 R N 1.080 121.579 120.500 -0.002 0.000 2.690 10 R HA -0.116 4.224 4.340 -0.000 0.000 0.306 10 R C -0.281 176.017 176.300 -0.002 0.000 0.979 10 R CA 0.710 56.809 56.100 -0.002 0.000 0.761 10 R CB -1.663 28.636 30.300 -0.002 0.000 2.077 10 R HN 0.532 nan 8.270 nan 0.000 0.486 11 N N 0.949 119.647 118.700 -0.003 0.000 2.336 11 N HA 0.050 4.790 4.740 -0.000 0.000 0.189 11 N C 1.338 176.846 175.510 -0.003 0.000 1.113 11 N CA 1.335 54.383 53.050 -0.003 0.000 0.858 11 N CB 0.577 39.063 38.487 -0.003 0.000 0.970 11 N HN 0.695 nan 8.380 nan 0.000 0.471 12 G N 0.435 109.233 108.800 -0.002 0.000 2.779 12 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.284 12 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.284 12 G C 0.040 174.939 174.900 -0.002 0.000 1.326 12 G CA 0.637 45.736 45.100 -0.002 0.000 0.983 12 G HN 0.718 nan 8.290 nan 0.000 0.555 13 R N -1.732 118.766 120.500 -0.002 0.000 3.340 13 R HA 0.424 4.764 4.340 -0.000 0.000 0.264 13 R C 0.474 176.773 176.300 -0.002 0.000 0.954 13 R CA 0.486 56.585 56.100 -0.002 0.000 0.808 13 R CB -0.766 29.533 30.300 -0.001 0.000 1.619 13 R HN 0.360 nan 8.270 nan 0.000 0.428 14 D N 0.041 120.441 120.400 -0.001 0.000 2.083 14 D HA 0.027 4.667 4.640 -0.000 0.000 0.199 14 D C 0.174 176.473 176.300 -0.001 0.000 0.980 14 D CA 2.230 56.229 54.000 -0.001 0.000 0.851 14 D CB -0.264 40.536 40.800 -0.000 0.000 0.997 14 D HN 0.452 nan 8.370 nan 0.000 0.449 15 S N -0.682 115.018 115.700 0.001 0.000 2.981 15 S HA -0.252 4.218 4.470 -0.000 0.000 0.274 15 S C 0.648 175.249 174.600 0.003 0.000 1.297 15 S CA 1.369 59.570 58.200 0.002 0.000 1.266 15 S CB -0.547 62.653 63.200 0.001 0.000 1.542 15 S HN 0.355 nan 8.310 nan 0.000 0.674 16 E N -1.141 119.059 120.200 0.002 0.000 3.673 16 E HA -0.355 3.995 4.350 -0.000 0.000 0.332 16 E C 0.582 177.183 176.600 0.002 0.000 1.360 16 E CA 2.636 59.037 56.400 0.002 0.000 1.757 16 E CB -1.777 27.925 29.700 0.003 0.000 1.646 16 E HN 2.171 nan 8.360 nan 0.000 0.353 17 A N 1.220 124.043 122.820 0.005 0.000 3.938 17 A HA 0.146 4.466 4.320 -0.000 0.000 0.617 17 A C 0.115 177.703 177.584 0.007 0.000 0.745 17 A CA 2.729 54.770 52.037 0.007 0.000 0.311 17 A CB -0.918 18.083 19.000 0.002 0.000 3.551 17 A HN 1.924 nan 8.150 nan 0.000 0.519 18 K N -1.534 118.874 120.400 0.013 0.000 10.012 18 K HA 0.044 4.364 4.320 -0.000 0.000 0.942 18 K C -0.194 176.422 176.600 0.026 0.000 2.417 18 K CA 1.430 57.728 56.287 0.018 0.000 1.482 18 K CB -0.798 31.708 32.500 0.010 0.000 1.762 18 K HN 2.087 nan 8.250 nan 0.000 0.414 19 R N 2.620 123.149 120.500 0.048 0.000 2.643 19 R HA 0.452 4.792 4.340 -0.000 0.000 0.270 19 R C -0.033 176.282 176.300 0.025 0.000 1.061 19 R CA 0.039 56.179 56.100 0.067 0.000 1.107 19 R CB 0.196 30.595 30.300 0.165 0.000 0.999 19 R HN 0.396 nan 8.270 nan 0.000 0.460 20 L N 1.122 122.341 121.223 -0.007 0.000 3.393 20 L HA 0.371 4.711 4.340 -0.000 0.000 0.319 20 L C 0.512 177.286 176.870 -0.160 0.000 1.309 20 L CA 0.065 54.863 54.840 -0.071 0.000 0.962 20 L CB 1.471 43.486 42.059 -0.073 0.000 1.391 20 L HN 1.036 nan 8.230 nan 0.000 0.607 21 G N 0.029 108.782 108.800 -0.077 0.000 5.084 21 G HA2 0.357 4.317 3.960 -0.000 0.000 0.241 21 G HA3 0.357 4.317 3.960 -0.000 0.000 0.241 21 G C -0.058 174.919 174.900 0.128 0.000 0.918 21 G CA -0.235 44.798 45.100 -0.112 0.000 0.754 21 G HN 0.017 nan 8.290 nan 0.000 0.478 22 V N 0.515 120.491 119.914 0.105 0.000 2.611 22 V HA 0.267 4.387 4.120 -0.000 0.000 0.296 22 V C 0.888 177.065 176.094 0.138 0.000 1.006 22 V CA -0.248 62.121 62.300 0.114 0.000 1.194 22 V CB -0.863 30.962 31.823 0.002 0.000 0.871 22 V HN 1.254 nan 8.190 nan 0.000 0.470 23 K N 3.059 123.587 120.400 0.214 0.000 2.104 23 K HA -0.275 4.045 4.320 -0.000 0.000 0.393 23 K C 0.047 176.800 176.600 0.256 0.000 1.666 23 K CA 1.376 57.801 56.287 0.230 0.000 0.850 23 K CB -0.772 31.764 32.500 0.060 0.000 1.151 23 K HN 0.776 nan 8.250 nan 0.000 0.823 24 R N -0.036 120.582 120.500 0.196 0.000 2.862 24 R HA 0.353 4.693 4.340 -0.000 0.000 0.267 24 R C 0.170 176.642 176.300 0.286 0.000 0.995 24 R CA 1.105 57.320 56.100 0.193 0.000 1.140 24 R CB -0.334 30.039 30.300 0.121 0.000 1.031 24 R HN 0.667 nan 8.270 nan 0.000 0.459 25 F N -2.727 117.248 119.950 0.043 0.000 2.885 25 F HA 0.146 4.673 4.527 -0.000 0.000 0.331 25 F C -0.406 175.406 175.800 0.020 0.000 1.135 25 F CA -0.333 57.686 58.000 0.032 0.000 0.911 25 F CB 0.292 39.317 39.000 0.041 0.000 1.316 25 F HN 0.522 nan 8.300 nan 0.000 0.454 26 G N 2.856 110.925 108.800 -1.219 0.000 2.990 26 G HA2 0.385 4.345 3.960 -0.000 0.000 0.256 26 G HA3 0.385 4.345 3.960 -0.000 0.000 0.256 26 G C 0.620 175.142 174.900 -0.631 0.000 0.798 26 G CA 0.065 44.641 45.100 -0.873 0.000 2.012 26 G HN 1.207 nan 8.290 nan 0.000 0.598 27 G N 0.317 109.127 108.800 0.017 0.000 2.178 27 G HA2 0.274 4.234 3.960 -0.000 0.000 0.244 27 G HA3 0.274 4.234 3.960 -0.000 0.000 0.244 27 G C 0.285 175.252 174.900 0.112 0.000 1.213 27 G CA -0.093 45.193 45.100 0.309 0.000 0.912 27 G HN 0.523 nan 8.290 nan 0.000 0.474 28 E N 1.170 121.460 120.200 0.150 0.000 3.218 28 E HA 0.313 4.663 4.350 -0.000 0.000 0.265 28 E C 2.038 178.654 176.600 0.026 0.000 1.393 28 E CA -0.001 56.439 56.400 0.066 0.000 1.160 28 E CB 0.485 30.238 29.700 0.088 0.000 1.272 28 E HN 0.283 nan 8.360 nan 0.000 0.720 29 S N -1.168 114.544 115.700 0.020 0.000 2.387 29 S HA -0.113 4.357 4.470 -0.000 0.000 0.230 29 S C 0.401 174.987 174.600 -0.024 0.000 1.035 29 S CA 1.158 59.361 58.200 0.005 0.000 1.014 29 S CB -0.072 63.146 63.200 0.029 0.000 0.836 29 S HN 0.364 nan 8.310 nan 0.000 0.466 30 V N 1.738 121.654 119.914 0.003 0.000 2.707 30 V HA 0.386 4.506 4.120 -0.000 0.000 0.271 30 V C -1.812 174.297 176.094 0.026 0.000 1.013 30 V CA -0.763 61.518 62.300 -0.032 0.000 0.908 30 V CB 0.793 32.717 31.823 0.168 0.000 1.051 30 V HN 0.244 nan 8.190 nan 0.000 0.476 31 L N 6.220 127.432 121.223 -0.018 0.000 2.257 31 L HA 0.638 4.978 4.340 -0.000 0.000 0.290 31 L C 1.519 178.391 176.870 0.004 0.000 1.044 31 L CA 0.037 54.884 54.840 0.011 0.000 0.810 31 L CB 1.620 43.684 42.059 0.009 0.000 1.193 31 L HN 0.730 nan 8.230 nan 0.000 0.425 32 A N 2.846 125.693 122.820 0.045 0.000 2.263 32 A HA 0.064 4.384 4.320 -0.000 0.000 0.205 32 A C 1.413 179.004 177.584 0.012 0.000 1.226 32 A CA 0.378 52.452 52.037 0.061 0.000 0.810 32 A CB -0.923 18.116 19.000 0.066 0.000 0.784 32 A HN 0.872 nan 8.150 nan 0.000 0.486 33 G N -0.218 108.564 108.800 -0.030 0.000 2.326 33 G HA2 0.341 4.301 3.960 -0.000 0.000 0.286 33 G HA3 0.341 4.301 3.960 -0.000 0.000 0.286 33 G C 0.359 175.236 174.900 -0.038 0.000 0.927 33 G CA 0.921 45.987 45.100 -0.057 0.000 1.553 33 G HN 1.258 nan 8.290 nan 0.000 0.415 34 S N 1.315 117.014 115.700 -0.002 0.000 4.185 34 S HA -0.140 4.330 4.470 -0.000 0.000 0.227 34 S C 1.150 175.768 174.600 0.030 0.000 0.942 34 S CA 0.025 58.236 58.200 0.019 0.000 0.867 34 S CB -1.769 61.417 63.200 -0.023 0.000 0.608 34 S HN 0.564 nan 8.310 nan 0.000 0.716 35 I N 1.749 122.337 120.570 0.029 0.000 2.286 35 I HA 0.169 4.339 4.170 -0.000 0.000 0.191 35 I C 1.392 177.530 176.117 0.036 0.000 1.044 35 I CA 0.456 61.776 61.300 0.034 0.000 1.359 35 I CB -0.373 37.641 38.000 0.024 0.000 1.159 35 I HN 0.618 nan 8.210 nan 0.000 0.406 36 I N 1.747 122.331 120.570 0.024 0.000 7.576 36 I HA -0.168 4.002 4.170 -0.000 0.000 0.126 36 I C 0.062 176.190 176.117 0.018 0.000 1.681 36 I CA -0.376 60.931 61.300 0.012 0.000 2.287 36 I CB -1.240 36.761 38.000 0.002 0.000 3.377 36 I HN 0.241 nan 8.210 nan 0.000 0.239 37 V N 3.303 123.231 119.914 0.023 0.000 3.432 37 V HA 0.296 4.416 4.120 -0.000 0.000 0.304 37 V C 1.631 177.697 176.094 -0.048 0.000 1.107 37 V CA 0.509 62.831 62.300 0.037 0.000 1.153 37 V CB 0.808 32.656 31.823 0.041 0.000 1.072 37 V HN 0.970 nan 8.190 nan 0.000 0.485 38 R N -1.930 118.489 120.500 -0.134 0.000 3.733 38 R HA -0.198 4.142 4.340 -0.000 0.000 0.375 38 R C 1.121 177.212 176.300 -0.347 0.000 0.588 38 R CA 1.587 57.543 56.100 -0.241 0.000 1.567 38 R CB -1.512 28.715 30.300 -0.123 0.000 1.933 38 R HN 0.851 nan 8.270 nan 0.000 0.396 39 Q N 2.133 121.793 119.800 -0.233 0.000 2.684 39 Q HA 0.004 4.344 4.340 -0.000 0.000 0.233 39 Q C 0.555 176.395 176.000 -0.266 0.000 1.352 39 Q CA 0.779 56.466 55.803 -0.194 0.000 0.872 39 Q CB 0.173 28.867 28.738 -0.074 0.000 1.674 39 Q HN 0.393 nan 8.270 nan 0.000 0.558 40 R N 1.211 121.477 120.500 -0.390 0.000 2.300 40 R HA 0.112 4.452 4.340 -0.000 0.000 0.199 40 R C 0.927 176.906 176.300 -0.536 0.000 0.920 40 R CA 0.899 56.812 56.100 -0.311 0.000 1.046 40 R CB 0.534 30.661 30.300 -0.288 0.000 0.984 40 R HN 0.567 nan 8.270 nan 0.000 0.493 41 G N -1.861 106.589 108.800 -0.582 0.000 3.988 41 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.195 41 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.195 41 G C 0.557 175.202 174.900 -0.426 0.000 1.060 41 G CA -0.228 44.341 45.100 -0.885 0.000 0.847 41 G HN 0.183 nan 8.290 nan 0.000 0.515 42 T N 0.968 115.366 114.554 -0.259 0.000 3.113 42 T HA 0.177 4.527 4.350 -0.000 0.000 0.263 42 T C 0.418 175.074 174.700 -0.073 0.000 1.143 42 T CA 0.899 62.921 62.100 -0.130 0.000 1.090 42 T CB 0.053 68.867 68.868 -0.091 0.000 0.922 42 T HN 0.023 nan 8.240 nan 0.000 0.521 43 K N 0.615 120.949 120.400 -0.110 0.000 2.633 43 K HA 0.270 4.590 4.320 -0.000 0.000 0.320 43 K C -1.045 175.570 176.600 0.026 0.000 1.312 43 K CA -0.556 55.733 56.287 0.003 0.000 1.081 43 K CB 0.084 32.619 32.500 0.059 0.000 1.406 43 K HN 0.010 nan 8.250 nan 0.000 0.519 44 F N 2.464 122.431 119.950 0.028 0.000 2.313 44 F HA 0.159 4.686 4.527 -0.000 0.000 0.288 44 F C 1.741 177.685 175.800 0.240 0.000 1.274 44 F CA 0.555 58.600 58.000 0.075 0.000 1.241 44 F CB 0.421 39.296 39.000 -0.209 0.000 1.409 44 F HN 0.420 nan 8.300 nan 0.000 0.511 45 H N -0.633 118.824 119.070 0.646 0.000 2.865 45 H HA 0.869 5.425 4.556 -0.000 0.000 0.372 45 H C -0.593 174.881 175.328 0.243 0.000 1.173 45 H CA -0.839 55.417 56.048 0.347 0.000 1.147 45 H CB 1.063 30.981 29.762 0.259 0.000 1.805 45 H HN 0.736 nan 8.280 nan 0.000 0.553 46 A N 0.119 123.014 122.820 0.125 0.000 4.628 46 A HA 0.511 4.831 4.320 -0.000 0.000 0.224 46 A C 0.455 177.991 177.584 -0.080 0.000 0.942 46 A CA 0.468 52.436 52.037 -0.115 0.000 0.596 46 A CB -0.610 18.066 19.000 -0.540 0.000 1.882 46 A HN 1.857 nan 8.150 nan 0.000 0.941 47 G N -0.964 107.751 108.800 -0.142 0.000 2.622 47 G HA2 0.250 4.210 3.960 -0.000 0.000 0.272 47 G HA3 0.250 4.210 3.960 -0.000 0.000 0.272 47 G C 1.020 175.885 174.900 -0.058 0.000 1.308 47 G CA 1.378 46.425 45.100 -0.088 0.000 0.919 47 G HN 2.464 nan 8.290 nan 0.000 0.565 48 A N 0.615 123.406 122.820 -0.048 0.000 2.346 48 A HA 0.418 4.738 4.320 -0.000 0.000 0.242 48 A C 1.122 178.674 177.584 -0.053 0.000 1.323 48 A CA 1.176 53.188 52.037 -0.041 0.000 0.940 48 A CB -0.782 18.197 19.000 -0.035 0.000 0.943 48 A HN 1.642 nan 8.150 nan 0.000 0.501 49 N N -0.710 117.956 118.700 -0.057 0.000 2.498 49 N HA 0.040 4.780 4.740 -0.000 0.000 0.272 49 N C -0.355 175.115 175.510 -0.066 0.000 1.534 49 N CA 0.321 53.309 53.050 -0.103 0.000 0.873 49 N CB -1.069 37.342 38.487 -0.127 0.000 1.415 49 N HN 0.241 nan 8.380 nan 0.000 0.496 50 V N -1.620 118.303 119.914 0.016 0.000 2.788 50 V HA 0.654 4.774 4.120 -0.000 0.000 0.307 50 V C 0.885 177.071 176.094 0.153 0.000 1.069 50 V CA 0.894 63.263 62.300 0.116 0.000 1.173 50 V CB 0.736 32.644 31.823 0.142 0.000 0.925 50 V HN 0.328 nan 8.190 nan 0.000 0.492 51 G N 1.383 110.300 108.800 0.196 0.000 2.710 51 G HA2 0.305 4.265 3.960 -0.000 0.000 0.198 51 G HA3 0.305 4.265 3.960 -0.000 0.000 0.198 51 G C 0.469 175.422 174.900 0.088 0.000 1.797 51 G CA 0.339 45.667 45.100 0.380 0.000 0.759 51 G HN 1.889 nan 8.290 nan 0.000 0.808 52 C N 1.767 121.073 119.300 0.010 0.000 4.234 52 C HA -0.081 4.379 4.460 -0.000 0.000 0.308 52 C C 1.967 176.852 174.990 -0.176 0.000 1.286 52 C CA 0.277 59.201 59.018 -0.158 0.000 2.102 52 C CB -1.942 25.488 27.740 -0.516 0.000 1.311 52 C HN 1.337 nan 8.230 nan 0.000 0.689 53 G N 1.532 110.247 108.800 -0.142 0.000 2.950 53 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.190 53 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.190 53 G C 1.183 175.953 174.900 -0.217 0.000 1.458 53 G CA 1.450 46.428 45.100 -0.204 0.000 0.800 53 G HN 0.779 nan 8.290 nan 0.000 0.685 54 R N -0.108 120.270 120.500 -0.204 0.000 2.055 54 R HA 0.107 4.447 4.340 -0.000 0.000 0.190 54 R C 1.788 177.897 176.300 -0.318 0.000 1.443 54 R CA 0.483 56.449 56.100 -0.224 0.000 1.188 54 R CB -0.196 30.024 30.300 -0.133 0.000 1.068 54 R HN 0.532 nan 8.270 nan 0.000 0.475 55 D N 1.743 122.063 120.400 -0.133 0.000 2.395 55 D HA -0.102 4.538 4.640 -0.000 0.000 0.250 55 D C -0.349 176.054 176.300 0.171 0.000 1.203 55 D CA 0.340 54.372 54.000 0.054 0.000 0.872 55 D CB -0.506 40.335 40.800 0.068 0.000 0.941 55 D HN 0.482 nan 8.370 nan 0.000 0.504 56 H N -2.001 117.052 119.070 -0.029 0.000 3.179 56 H HA -0.153 4.403 4.556 -0.000 0.000 0.250 56 H C -0.232 175.092 175.328 -0.007 0.000 1.142 56 H CA 1.096 57.129 56.048 -0.025 0.000 1.165 56 H CB -2.562 27.184 29.762 -0.027 0.000 1.253 56 H HN 0.204 nan 8.280 nan 0.000 0.325 57 T N 4.094 118.693 114.554 0.075 0.000 2.866 57 T HA 0.027 4.377 4.350 -0.000 0.000 0.241 57 T C 1.021 175.773 174.700 0.088 0.000 1.018 57 T CA -0.166 61.973 62.100 0.065 0.000 1.368 57 T CB -0.266 68.625 68.868 0.039 0.000 1.025 57 T HN 0.137 nan 8.240 nan 0.000 0.575 58 L N 4.556 125.835 121.223 0.094 0.000 2.578 58 L HA 0.211 4.551 4.340 -0.000 0.000 0.279 58 L C -0.070 176.887 176.870 0.144 0.000 1.227 58 L CA 0.667 55.572 54.840 0.109 0.000 0.900 58 L CB -0.454 41.651 42.059 0.078 0.000 1.144 58 L HN 0.578 nan 8.230 nan 0.000 0.496 59 F N 4.386 124.327 119.950 -0.014 0.000 2.518 59 F HA 0.633 5.160 4.527 -0.000 0.000 0.323 59 F C -0.107 175.689 175.800 -0.007 0.000 1.129 59 F CA -1.011 56.979 58.000 -0.016 0.000 0.920 59 F CB 1.426 40.410 39.000 -0.027 0.000 1.160 59 F HN 0.533 nan 8.300 nan 0.000 0.440 60 A N 6.905 129.287 122.820 -0.729 0.000 2.343 60 A HA 0.273 4.593 4.320 -0.000 0.000 0.305 60 A C 1.105 178.107 177.584 -0.970 0.000 1.308 60 A CA -0.403 51.257 52.037 -0.628 0.000 0.949 60 A CB 0.237 19.048 19.000 -0.316 0.000 1.148 60 A HN 1.081 nan 8.150 nan 0.000 0.545 61 K N 2.433 122.417 120.400 -0.694 0.000 1.973 61 K HA -0.032 4.288 4.320 -0.000 0.000 0.212 61 K C 1.201 177.669 176.600 -0.220 0.000 1.047 61 K CA 1.643 57.683 56.287 -0.412 0.000 0.937 61 K CB -0.091 32.356 32.500 -0.089 0.000 0.721 61 K HN 0.828 nan 8.250 nan 0.000 0.440 62 A N 1.135 123.866 122.820 -0.150 0.000 2.336 62 A HA 0.231 4.551 4.320 -0.000 0.000 0.291 62 A C -0.701 176.829 177.584 -0.091 0.000 1.266 62 A CA -0.257 51.728 52.037 -0.086 0.000 0.891 62 A CB 0.266 19.234 19.000 -0.053 0.000 1.366 62 A HN 0.522 nan 8.150 nan 0.000 0.507 63 D N -2.606 117.763 120.400 -0.051 0.000 2.450 63 D HA 0.708 5.348 4.640 -0.000 0.000 0.238 63 D C 0.081 176.367 176.300 -0.023 0.000 1.020 63 D CA 0.139 54.118 54.000 -0.035 0.000 1.010 63 D CB 1.229 42.016 40.800 -0.022 0.000 1.342 63 D HN 1.529 nan 8.370 nan 0.000 0.530 64 G N -0.326 108.468 108.800 -0.010 0.000 2.278 64 G HA2 0.226 4.186 3.960 -0.000 0.000 0.265 64 G HA3 0.226 4.186 3.960 -0.000 0.000 0.265 64 G C -1.417 173.496 174.900 0.022 0.000 1.329 64 G CA -0.924 44.172 45.100 -0.007 0.000 1.017 64 G HN 0.614 nan 8.290 nan 0.000 0.472 65 K N -0.750 119.668 120.400 0.031 0.000 2.087 65 K HA 0.689 5.009 4.320 -0.000 0.000 0.255 65 K C 0.023 176.676 176.600 0.088 0.000 0.988 65 K CA -0.579 55.755 56.287 0.079 0.000 0.915 65 K CB 1.819 34.356 32.500 0.062 0.000 1.043 65 K HN 0.466 nan 8.250 nan 0.000 0.457 66 V N 3.135 123.130 119.914 0.135 0.000 2.368 66 V HA 0.098 4.218 4.120 -0.000 0.000 0.266 66 V C 1.380 177.563 176.094 0.148 0.000 1.045 66 V CA -0.231 62.135 62.300 0.110 0.000 0.899 66 V CB 0.938 32.838 31.823 0.128 0.000 1.006 66 V HN 0.690 nan 8.190 nan 0.000 0.470 67 K N 3.823 124.283 120.400 0.099 0.000 2.097 67 K HA -0.063 4.257 4.320 -0.000 0.000 0.205 67 K C 0.725 177.464 176.600 0.233 0.000 1.050 67 K CA 0.916 57.278 56.287 0.125 0.000 0.938 67 K CB -0.071 32.472 32.500 0.072 0.000 0.718 67 K HN 0.516 nan 8.250 nan 0.000 0.442 68 F N 1.600 121.587 119.950 0.062 0.000 3.067 68 F HA -0.249 4.278 4.527 -0.000 0.000 0.279 68 F C -0.009 175.839 175.800 0.081 0.000 0.945 68 F CA 0.804 58.847 58.000 0.072 0.000 0.948 68 F CB -1.458 37.574 39.000 0.054 0.000 0.898 68 F HN 0.241 nan 8.300 nan 0.000 0.746 69 E N -0.036 120.322 120.200 0.264 0.000 2.415 69 E HA 0.227 4.577 4.350 -0.000 0.000 0.262 69 E C 0.736 177.492 176.600 0.260 0.000 1.038 69 E CA 0.529 57.060 56.400 0.218 0.000 0.921 69 E CB 1.099 30.895 29.700 0.161 0.000 0.950 69 E HN 0.230 nan 8.360 nan 0.000 0.438 70 V N 3.970 124.001 119.914 0.195 0.000 3.477 70 V HA 0.124 4.244 4.120 -0.000 0.000 0.297 70 V C 0.752 176.922 176.094 0.128 0.000 1.433 70 V CA 0.160 62.555 62.300 0.157 0.000 1.052 70 V CB -0.055 31.831 31.823 0.104 0.000 0.895 70 V HN 0.585 nan 8.190 nan 0.000 0.438 71 K N 1.002 121.497 120.400 0.157 0.000 2.867 71 K HA 0.482 4.802 4.320 -0.000 0.000 0.318 71 K C 0.800 177.519 176.600 0.199 0.000 1.081 71 K CA 0.654 57.023 56.287 0.137 0.000 1.275 71 K CB -0.487 32.081 32.500 0.113 0.000 1.472 71 K HN 0.629 nan 8.250 nan 0.000 0.514 72 G N 0.770 109.710 108.800 0.235 0.000 2.707 72 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.686 72 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.686 72 G C -2.880 172.107 174.900 0.146 0.000 1.315 72 G CA -1.093 44.210 45.100 0.337 0.000 0.832 72 G HN 0.236 nan 8.290 nan 0.000 0.573 73 P HA 0.341 nan 4.420 nan 0.000 0.271 73 P C 0.309 177.620 177.300 0.019 0.000 1.218 73 P CA 0.183 63.313 63.100 0.051 0.000 0.780 73 P CB 0.567 32.291 31.700 0.039 0.000 0.901 74 K N 2.396 122.804 120.400 0.013 0.000 4.075 74 K HA -0.411 3.909 4.320 -0.000 0.000 0.278 74 K C 0.605 177.202 176.600 -0.006 0.000 0.862 74 K CA 0.649 56.938 56.287 0.003 0.000 0.762 74 K CB -1.218 31.282 32.500 0.001 0.000 1.660 74 K HN 0.658 nan 8.250 nan 0.000 0.437 75 N N -0.073 118.625 118.700 -0.002 0.000 1.854 75 N HA -0.314 4.426 4.740 -0.000 0.000 0.172 75 N C -0.208 175.275 175.510 -0.045 0.000 0.700 75 N CA 2.308 55.352 53.050 -0.011 0.000 1.268 75 N CB -0.520 37.962 38.487 -0.010 0.000 1.408 75 N HN 0.784 nan 8.380 nan 0.000 0.428 76 R N -0.144 120.314 120.500 -0.069 0.000 3.672 76 R HA -0.176 4.164 4.340 -0.000 0.000 0.560 76 R C 0.517 176.696 176.300 -0.201 0.000 0.241 76 R CA 2.057 58.061 56.100 -0.160 0.000 1.736 76 R CB -0.914 29.176 30.300 -0.351 0.000 0.986 76 R HN 0.734 nan 8.270 nan 0.000 0.574 77 K N -1.176 119.026 120.400 -0.330 0.000 3.332 77 K HA 0.609 4.929 4.320 -0.000 0.000 0.254 77 K C -0.643 175.889 176.600 -0.114 0.000 1.304 77 K CA 0.494 56.695 56.287 -0.143 0.000 1.215 77 K CB 0.288 32.792 32.500 0.006 0.000 2.064 77 K HN 0.319 nan 8.250 nan 0.000 0.423 78 F N -0.555 119.516 119.950 0.201 0.000 2.183 78 F HA -0.084 4.443 4.527 -0.000 0.000 0.318 78 F C -0.944 174.895 175.800 0.065 0.000 1.131 78 F CA -0.591 57.482 58.000 0.121 0.000 0.912 78 F CB -0.637 38.386 39.000 0.037 0.000 4.135 78 F HN 0.035 nan 8.300 nan 0.000 0.137 79 I N 1.692 122.383 120.570 0.201 0.000 2.610 79 I HA 0.548 4.718 4.170 -0.000 0.000 0.289 79 I C -0.559 175.515 176.117 -0.071 0.000 1.163 79 I CA -0.306 60.933 61.300 -0.101 0.000 1.044 79 I CB 2.170 39.962 38.000 -0.346 0.000 1.251 79 I HN 0.559 nan 8.210 nan 0.000 0.424 80 S N 5.560 121.211 115.700 -0.082 0.000 2.810 80 S HA 0.866 5.336 4.470 -0.000 0.000 0.315 80 S C -0.756 173.818 174.600 -0.044 0.000 1.138 80 S CA -0.696 57.478 58.200 -0.043 0.000 0.889 80 S CB 2.615 65.811 63.200 -0.007 0.000 1.236 80 S HN 0.550 nan 8.310 nan 0.000 0.548 81 I N -1.616 118.937 120.570 -0.028 0.000 3.006 81 I HA 0.792 4.962 4.170 -0.000 0.000 0.306 81 I C -1.491 174.623 176.117 -0.005 0.000 1.250 81 I CA -0.478 60.817 61.300 -0.010 0.000 0.996 81 I CB 2.211 40.196 38.000 -0.026 0.000 1.261 81 I HN 0.564 nan 8.210 nan 0.000 0.442 82 E N 3.648 123.852 120.200 0.006 0.000 2.432 82 E HA 0.471 4.821 4.350 -0.000 0.000 0.272 82 E C -0.972 175.628 176.600 0.000 0.000 0.937 82 E CA -0.734 55.667 56.400 0.002 0.000 0.812 82 E CB 1.843 31.549 29.700 0.010 0.000 1.377 82 E HN 1.098 nan 8.360 nan 0.000 0.399 83 A N 4.436 127.252 122.820 -0.008 0.000 2.500 83 A HA 0.039 4.359 4.320 -0.000 0.000 0.281 83 A C 0.252 177.830 177.584 -0.010 0.000 1.092 83 A CA 0.959 52.989 52.037 -0.011 0.000 0.909 83 A CB -0.652 18.340 19.000 -0.014 0.000 0.958 83 A HN 0.755 nan 8.150 nan 0.000 0.535 84 E N 0.000 120.193 120.200 -0.011 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 84 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 84 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440