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 2z4l_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 0.000 6 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 6 G C 0.000 174.900 174.900 -0.000 0.000 0.000 6 G CA 0.000 45.100 45.100 -0.000 0.000 0.000 7 G N 0.580 109.380 108.800 -0.000 0.000 2.205 7 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.269 7 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.269 7 G C 0.527 175.427 174.900 -0.000 0.000 0.977 7 G CA 0.937 46.037 45.100 -0.000 0.000 0.652 7 G HN 1.646 nan 8.290 nan 0.000 0.539 8 S N -0.072 115.628 115.700 -0.000 0.000 2.669 8 S HA 0.784 5.254 4.470 -0.000 0.000 0.315 8 S C 0.082 174.682 174.600 -0.000 0.000 1.106 8 S CA 0.369 58.569 58.200 -0.000 0.000 1.107 8 S CB 2.326 65.526 63.200 -0.000 0.000 0.990 8 S HN 1.141 nan 8.310 nan 0.000 0.471 9 T N 2.453 117.007 114.554 -0.000 0.000 2.655 9 T HA 0.388 4.738 4.350 -0.000 0.000 0.242 9 T C -1.379 173.320 174.700 -0.001 0.000 2.144 9 T CA -0.420 61.680 62.100 -0.001 0.000 0.923 9 T CB -0.355 68.513 68.868 -0.001 0.000 2.308 9 T HN 0.681 nan 8.240 nan 0.000 0.359 10 R N 0.456 120.956 120.500 -0.001 0.000 3.672 10 R HA 0.084 4.424 4.340 -0.000 0.000 0.560 10 R C -0.561 175.738 176.300 -0.001 0.000 0.241 10 R CA 1.079 57.178 56.100 -0.001 0.000 1.736 10 R CB -1.259 29.040 30.300 -0.001 0.000 0.986 10 R HN 1.019 nan 8.270 nan 0.000 0.574 11 N N -2.464 116.236 118.700 -0.001 0.000 4.713 11 N HA 0.182 4.922 4.740 -0.000 0.000 0.202 11 N C 0.188 175.697 175.510 -0.002 0.000 1.194 11 N CA 0.401 53.450 53.050 -0.001 0.000 0.865 11 N CB 0.581 39.067 38.487 -0.001 0.000 1.525 11 N HN 0.565 nan 8.380 nan 0.000 0.518 12 G N 1.085 109.885 108.800 -0.001 0.000 2.620 12 G HA2 0.235 4.195 3.960 -0.000 0.000 0.180 12 G HA3 0.235 4.195 3.960 -0.000 0.000 0.180 12 G C 0.444 175.342 174.900 -0.002 0.000 1.545 12 G CA 1.826 46.924 45.100 -0.002 0.000 0.866 12 G HN 0.801 nan 8.290 nan 0.000 0.432 13 R N -3.234 117.265 120.500 -0.002 0.000 4.515 13 R HA 0.173 4.513 4.340 -0.000 0.000 0.248 13 R C 0.713 177.012 176.300 -0.003 0.000 0.909 13 R CA 0.176 56.274 56.100 -0.003 0.000 0.654 13 R CB -0.834 29.463 30.300 -0.004 0.000 2.007 13 R HN 0.243 nan 8.270 nan 0.000 0.372 14 D N 0.490 120.888 120.400 -0.003 0.000 2.084 14 D HA 0.032 4.672 4.640 -0.000 0.000 0.231 14 D C -0.356 175.942 176.300 -0.003 0.000 1.023 14 D CA 2.567 56.565 54.000 -0.003 0.000 0.934 14 D CB -0.248 40.549 40.800 -0.005 0.000 1.205 14 D HN 0.443 nan 8.370 nan 0.000 0.485 15 S N 0.568 116.265 115.700 -0.005 0.000 3.572 15 S HA -0.158 4.312 4.470 -0.000 0.000 0.394 15 S C 0.880 175.479 174.600 -0.003 0.000 0.923 15 S CA 0.367 58.565 58.200 -0.005 0.000 1.291 15 S CB -1.008 62.190 63.200 -0.003 0.000 0.914 15 S HN 0.281 nan 8.310 nan 0.000 0.545 16 E N 1.694 121.892 120.200 -0.004 0.000 2.045 16 E HA -0.148 4.202 4.350 -0.000 0.000 0.212 16 E C 1.210 177.812 176.600 0.002 0.000 1.039 16 E CA 1.270 57.669 56.400 -0.002 0.000 0.860 16 E CB -0.963 28.734 29.700 -0.005 0.000 0.776 16 E HN 1.796 nan 8.360 nan 0.000 0.467 17 A N 1.750 124.570 122.820 0.000 0.000 1.759 17 A HA -0.159 4.161 4.320 -0.000 0.000 0.234 17 A C 0.263 177.855 177.584 0.014 0.000 1.288 17 A CA 1.690 53.730 52.037 0.006 0.000 0.717 17 A CB -1.188 17.817 19.000 0.008 0.000 1.193 17 A HN 0.278 nan 8.150 nan 0.000 0.250 18 K N -0.191 120.220 120.400 0.019 0.000 1.994 18 K HA 0.659 4.979 4.320 -0.000 0.000 0.249 18 K C -0.906 175.726 176.600 0.053 0.000 0.688 18 K CA -0.602 55.705 56.287 0.034 0.000 0.534 18 K CB 0.497 33.013 32.500 0.027 0.000 1.597 18 K HN 0.510 nan 8.250 nan 0.000 0.464 19 R N 1.409 121.953 120.500 0.073 0.000 2.229 19 R HA 0.443 4.783 4.340 -0.000 0.000 0.328 19 R C -0.096 176.249 176.300 0.074 0.000 1.009 19 R CA 0.078 56.249 56.100 0.118 0.000 0.864 19 R CB 0.241 30.642 30.300 0.168 0.000 1.085 19 R HN 0.420 nan 8.270 nan 0.000 0.453 20 L N 0.795 122.037 121.223 0.033 0.000 3.016 20 L HA 0.409 4.749 4.340 -0.000 0.000 0.267 20 L C 0.867 177.633 176.870 -0.172 0.000 1.182 20 L CA -0.073 54.737 54.840 -0.050 0.000 0.997 20 L CB 1.113 43.121 42.059 -0.086 0.000 1.354 20 L HN 0.798 nan 8.230 nan 0.000 0.569 21 G N 0.953 109.728 108.800 -0.042 0.000 5.084 21 G HA2 0.280 4.240 3.960 -0.000 0.000 0.241 21 G HA3 0.280 4.240 3.960 -0.000 0.000 0.241 21 G C 0.216 175.368 174.900 0.420 0.000 0.918 21 G CA -0.165 44.886 45.100 -0.081 0.000 0.754 21 G HN -0.011 nan 8.290 nan 0.000 0.478 22 V N 0.306 120.508 119.914 0.479 0.000 2.703 22 V HA 0.245 4.365 4.120 -0.000 0.000 0.300 22 V C 0.784 177.178 176.094 0.500 0.000 1.063 22 V CA -0.125 62.473 62.300 0.496 0.000 1.240 22 V CB -0.625 31.352 31.823 0.257 0.000 0.845 22 V HN 1.408 nan 8.190 nan 0.000 0.476 23 K N 2.145 122.934 120.400 0.649 0.000 1.662 23 K HA -0.286 4.034 4.320 -0.000 0.000 0.637 23 K C 0.123 176.907 176.600 0.307 0.000 1.779 23 K CA 1.128 57.689 56.287 0.456 0.000 1.097 23 K CB -0.712 31.915 32.500 0.212 0.000 1.876 23 K HN 1.713 nan 8.250 nan 0.000 0.629 24 R N 0.395 121.003 120.500 0.179 0.000 2.587 24 R HA 0.329 4.669 4.340 -0.000 0.000 0.268 24 R C -0.625 175.749 176.300 0.123 0.000 0.978 24 R CA 1.173 57.347 56.100 0.124 0.000 1.097 24 R CB -0.011 30.321 30.300 0.053 0.000 0.917 24 R HN 0.501 nan 8.270 nan 0.000 0.414 25 F N -0.122 119.852 119.950 0.041 0.000 3.090 25 F HA 0.459 4.986 4.527 -0.000 0.000 0.324 25 F C 1.358 177.169 175.800 0.018 0.000 1.189 25 F CA -0.180 57.839 58.000 0.031 0.000 0.907 25 F CB 0.813 39.832 39.000 0.032 0.000 1.445 25 F HN 0.535 nan 8.300 nan 0.000 0.500 26 G N 0.177 109.273 108.800 0.493 0.000 2.448 26 G HA2 0.171 4.131 3.960 -0.000 0.000 0.219 26 G HA3 0.171 4.131 3.960 -0.000 0.000 0.219 26 G C 0.959 175.942 174.900 0.139 0.000 1.127 26 G CA 0.463 45.701 45.100 0.231 0.000 0.766 26 G HN 1.630 nan 8.290 nan 0.000 0.552 27 G N 0.379 109.256 108.800 0.130 0.000 2.357 27 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.282 27 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.282 27 G C 0.264 175.172 174.900 0.013 0.000 0.910 27 G CA 0.746 45.872 45.100 0.043 0.000 1.267 27 G HN 0.631 nan 8.290 nan 0.000 0.476 28 E N 0.085 120.276 120.200 -0.015 0.000 2.563 28 E HA 0.325 4.675 4.350 -0.000 0.000 0.260 28 E C 2.017 178.601 176.600 -0.028 0.000 1.391 28 E CA 0.403 56.792 56.400 -0.018 0.000 1.079 28 E CB -0.052 29.627 29.700 -0.034 0.000 0.984 28 E HN 0.203 nan 8.360 nan 0.000 0.563 29 S N -1.212 114.476 115.700 -0.019 0.000 2.444 29 S HA -0.115 4.355 4.470 -0.000 0.000 0.244 29 S C 0.373 174.944 174.600 -0.048 0.000 1.025 29 S CA 1.046 59.243 58.200 -0.005 0.000 0.995 29 S CB -0.259 62.944 63.200 0.006 0.000 0.781 29 S HN 0.412 nan 8.310 nan 0.000 0.496 30 V N 0.699 120.529 119.914 -0.139 0.000 3.678 30 V HA 0.201 4.321 4.120 -0.000 0.000 0.238 30 V C -0.365 175.548 176.094 -0.303 0.000 1.328 30 V CA -0.534 61.568 62.300 -0.329 0.000 1.037 30 V CB -0.159 31.323 31.823 -0.568 0.000 0.979 30 V HN 0.236 nan 8.190 nan 0.000 0.487 31 L N 4.819 125.887 121.223 -0.257 0.000 2.562 31 L HA 0.795 5.135 4.340 -0.000 0.000 0.188 31 L C 1.768 178.498 176.870 -0.233 0.000 1.342 31 L CA 1.088 55.794 54.840 -0.223 0.000 1.104 31 L CB -0.320 41.611 42.059 -0.213 0.000 1.257 31 L HN 0.787 nan 8.230 nan 0.000 0.632 32 A N -2.164 120.537 122.820 -0.199 0.000 1.920 32 A HA 0.312 4.632 4.320 -0.000 0.000 0.204 32 A C 1.473 178.991 177.584 -0.109 0.000 1.850 32 A CA 0.790 52.736 52.037 -0.152 0.000 1.593 32 A CB -0.741 18.185 19.000 -0.124 0.000 1.470 32 A HN 0.651 nan 8.150 nan 0.000 0.377 33 G N -0.766 107.966 108.800 -0.114 0.000 2.284 33 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.268 33 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.268 33 G C 0.486 175.380 174.900 -0.010 0.000 0.980 33 G CA 1.626 46.682 45.100 -0.074 0.000 0.631 33 G HN 2.266 nan 8.290 nan 0.000 0.548 34 S N -1.631 114.062 115.700 -0.013 0.000 2.365 34 S HA 0.283 4.753 4.470 -0.000 0.000 0.319 34 S C -0.067 174.539 174.600 0.009 0.000 0.851 34 S CA 0.276 58.495 58.200 0.031 0.000 0.875 34 S CB -0.007 63.229 63.200 0.060 0.000 1.190 34 S HN 1.131 nan 8.310 nan 0.000 0.448 35 I N 5.526 126.101 120.570 0.007 0.000 3.928 35 I HA 0.435 4.605 4.170 -0.000 0.000 0.335 35 I C 0.026 176.152 176.117 0.016 0.000 1.325 35 I CA -0.343 60.958 61.300 0.002 0.000 1.107 35 I CB 0.023 38.015 38.000 -0.014 0.000 1.014 35 I HN 0.707 nan 8.210 nan 0.000 0.400 36 I N 2.753 123.338 120.570 0.024 0.000 3.269 36 I HA -0.128 4.042 4.170 -0.000 0.000 0.290 36 I C 0.560 176.695 176.117 0.029 0.000 1.217 36 I CA 0.121 61.435 61.300 0.023 0.000 1.384 36 I CB -0.669 37.345 38.000 0.023 0.000 1.476 36 I HN -0.013 nan 8.210 nan 0.000 0.566 37 V N 7.162 127.099 119.914 0.039 0.000 3.697 37 V HA 0.242 4.362 4.120 -0.000 0.000 0.285 37 V C 1.414 177.563 176.094 0.092 0.000 1.041 37 V CA -0.400 61.949 62.300 0.083 0.000 1.045 37 V CB 0.733 32.586 31.823 0.050 0.000 1.227 37 V HN 0.924 nan 8.190 nan 0.000 0.448 38 R N -1.378 119.247 120.500 0.207 0.000 2.248 38 R HA -0.207 4.133 4.340 -0.000 0.000 0.154 38 R C 0.979 177.217 176.300 -0.104 0.000 0.881 38 R CA 1.869 58.040 56.100 0.118 0.000 1.877 38 R CB -1.947 28.371 30.300 0.031 0.000 0.832 38 R HN 0.959 nan 8.270 nan 0.000 0.665 39 Q N 2.397 122.116 119.800 -0.136 0.000 2.471 39 Q HA 0.223 4.563 4.340 -0.000 0.000 0.223 39 Q C 0.370 176.075 176.000 -0.493 0.000 1.045 39 Q CA 0.413 56.062 55.803 -0.257 0.000 0.956 39 Q CB 0.941 29.592 28.738 -0.144 0.000 1.249 39 Q HN 0.386 nan 8.270 nan 0.000 0.549 40 R N 0.466 120.660 120.500 -0.511 0.000 2.570 40 R HA 0.111 4.451 4.340 -0.000 0.000 0.203 40 R C 1.195 176.849 176.300 -1.076 0.000 0.968 40 R CA 0.839 56.515 56.100 -0.706 0.000 1.514 40 R CB 0.034 29.921 30.300 -0.688 0.000 1.719 40 R HN 0.789 nan 8.270 nan 0.000 0.503 41 G N -0.405 108.016 108.800 -0.632 0.000 2.673 41 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.208 41 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.208 41 G C 1.065 175.888 174.900 -0.128 0.000 1.128 41 G CA 0.557 45.447 45.100 -0.351 0.000 0.805 41 G HN 0.105 nan 8.290 nan 0.000 0.526 42 T N 0.983 115.460 114.554 -0.128 0.000 2.897 42 T HA 0.036 4.386 4.350 -0.000 0.000 0.271 42 T C 0.522 175.215 174.700 -0.011 0.000 1.084 42 T CA 0.977 63.053 62.100 -0.041 0.000 1.123 42 T CB 0.001 68.846 68.868 -0.038 0.000 0.865 42 T HN 0.028 nan 8.240 nan 0.000 0.496 43 K N 0.783 121.130 120.400 -0.088 0.000 2.793 43 K HA 0.292 4.612 4.320 -0.000 0.000 0.269 43 K C -1.648 174.861 176.600 -0.151 0.000 1.124 43 K CA -0.417 55.846 56.287 -0.039 0.000 1.074 43 K CB 0.700 33.207 32.500 0.012 0.000 1.322 43 K HN 0.088 nan 8.250 nan 0.000 0.532 44 F N 3.889 123.666 119.950 -0.289 0.000 2.396 44 F HA 0.153 4.680 4.527 -0.000 0.000 0.343 44 F C 1.419 177.098 175.800 -0.202 0.000 1.104 44 F CA -0.333 57.369 58.000 -0.497 0.000 1.161 44 F CB 0.660 38.701 39.000 -1.598 0.000 1.146 44 F HN 0.349 nan 8.300 nan 0.000 0.522 45 H N 2.584 121.769 119.070 0.193 0.000 2.964 45 H HA 0.564 5.120 4.556 -0.000 0.000 0.328 45 H C -0.418 175.156 175.328 0.411 0.000 1.030 45 H CA -0.196 55.996 56.048 0.241 0.000 1.445 45 H CB -0.136 29.737 29.762 0.185 0.000 1.449 45 H HN 0.710 nan 8.280 nan 0.000 0.581 46 A N 1.830 124.844 122.820 0.323 0.000 2.515 46 A HA 0.640 4.960 4.320 -0.000 0.000 0.292 46 A C 0.284 177.947 177.584 0.131 0.000 1.065 46 A CA 0.002 52.176 52.037 0.229 0.000 0.641 46 A CB 0.783 19.963 19.000 0.300 0.000 1.306 46 A HN 1.655 nan 8.150 nan 0.000 0.441 47 G N -1.118 107.719 108.800 0.061 0.000 2.693 47 G HA2 0.304 4.264 3.960 -0.000 0.000 0.226 47 G HA3 0.304 4.264 3.960 -0.000 0.000 0.226 47 G C 1.146 176.076 174.900 0.050 0.000 1.354 47 G CA 1.038 46.163 45.100 0.042 0.000 0.873 47 G HN 2.386 nan 8.290 nan 0.000 0.562 48 A N 0.138 122.985 122.820 0.045 0.000 2.131 48 A HA 0.083 4.403 4.320 -0.000 0.000 0.220 48 A C 1.390 179.017 177.584 0.072 0.000 1.158 48 A CA 2.249 54.315 52.037 0.048 0.000 0.665 48 A CB -0.683 18.344 19.000 0.044 0.000 0.795 48 A HN 1.625 nan 8.150 nan 0.000 0.460 49 N N -1.404 117.352 118.700 0.094 0.000 2.563 49 N HA 0.507 5.247 4.740 -0.000 0.000 0.288 49 N C 0.177 175.773 175.510 0.144 0.000 1.246 49 N CA 0.389 53.527 53.050 0.147 0.000 0.946 49 N CB 1.941 40.531 38.487 0.171 0.000 1.213 49 N HN 0.413 nan 8.380 nan 0.000 0.578 50 V N -5.006 115.011 119.914 0.172 0.000 6.798 50 V HA 0.349 4.469 4.120 -0.000 0.000 0.058 50 V C 1.490 177.663 176.094 0.131 0.000 0.817 50 V CA 0.297 62.695 62.300 0.164 0.000 0.776 50 V CB -1.379 30.504 31.823 0.100 0.000 1.390 50 V HN 0.891 nan 8.190 nan 0.000 0.690 51 G N 0.202 108.940 108.800 -0.104 0.000 4.230 51 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.340 51 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.340 51 G C 1.715 176.593 174.900 -0.038 0.000 1.315 51 G CA 2.509 47.508 45.100 -0.168 0.000 1.033 51 G HN 2.605 nan 8.290 nan 0.000 0.741 52 C N 1.724 121.069 119.300 0.075 0.000 4.234 52 C HA 0.176 4.636 4.460 -0.000 0.000 0.308 52 C C 1.600 176.580 174.990 -0.018 0.000 1.286 52 C CA 0.558 59.573 59.018 -0.006 0.000 2.102 52 C CB -2.134 25.482 27.740 -0.207 0.000 1.311 52 C HN 2.517 nan 8.230 nan 0.000 0.689 53 G N 2.205 111.030 108.800 0.041 0.000 2.846 53 G HA2 0.215 4.175 3.960 -0.000 0.000 0.257 53 G HA3 0.215 4.175 3.960 -0.000 0.000 0.257 53 G C 0.847 175.701 174.900 -0.077 0.000 1.253 53 G CA 0.255 45.358 45.100 0.004 0.000 0.918 53 G HN 0.978 nan 8.290 nan 0.000 0.597 54 R N 0.181 120.621 120.500 -0.099 0.000 2.136 54 R HA -0.159 4.181 4.340 -0.000 0.000 0.242 54 R C 1.802 177.900 176.300 -0.337 0.000 1.131 54 R CA 1.818 57.812 56.100 -0.177 0.000 0.937 54 R CB -0.431 29.796 30.300 -0.122 0.000 0.863 54 R HN 0.696 nan 8.270 nan 0.000 0.435 55 D N 0.680 120.941 120.400 -0.232 0.000 2.396 55 D HA -0.114 4.526 4.640 -0.000 0.000 0.255 55 D C -0.148 176.048 176.300 -0.173 0.000 1.224 55 D CA 0.215 54.071 54.000 -0.241 0.000 0.894 55 D CB -0.494 40.244 40.800 -0.104 0.000 0.939 55 D HN 0.380 nan 8.370 nan 0.000 0.506 56 H N -2.112 116.927 119.070 -0.053 0.000 3.580 56 H HA -0.186 4.370 4.556 -0.000 0.000 0.224 56 H C -0.187 175.108 175.328 -0.054 0.000 1.047 56 H CA 1.333 57.337 56.048 -0.074 0.000 1.204 56 H CB -2.582 27.127 29.762 -0.090 0.000 1.193 56 H HN 0.264 nan 8.280 nan 0.000 0.319 57 T N 3.348 117.929 114.554 0.045 0.000 2.792 57 T HA 0.177 4.527 4.350 -0.000 0.000 0.286 57 T C 1.381 176.108 174.700 0.045 0.000 0.970 57 T CA -0.280 61.837 62.100 0.029 0.000 1.187 57 T CB 0.313 69.181 68.868 0.000 0.000 0.915 57 T HN 0.154 nan 8.240 nan 0.000 0.529 58 L N 5.022 126.269 121.223 0.041 0.000 2.562 58 L HA 0.078 4.418 4.340 -0.000 0.000 0.271 58 L C 1.452 178.372 176.870 0.084 0.000 1.167 58 L CA -0.332 54.550 54.840 0.070 0.000 0.917 58 L CB -0.164 41.919 42.059 0.039 0.000 1.187 58 L HN 0.627 nan 8.230 nan 0.000 0.482 59 F N 4.369 124.313 119.950 -0.011 0.000 2.048 59 F HA -0.047 4.480 4.527 -0.000 0.000 0.305 59 F C 1.157 176.946 175.800 -0.019 0.000 1.337 59 F CA 1.435 59.427 58.000 -0.014 0.000 1.214 59 F CB 0.088 39.085 39.000 -0.004 0.000 0.928 59 F HN 0.604 nan 8.300 nan 0.000 0.546 60 A N 0.214 123.194 122.820 0.267 0.000 3.087 60 A HA 0.103 4.423 4.320 -0.000 0.000 0.474 60 A C 0.226 177.925 177.584 0.191 0.000 0.675 60 A CA 0.012 52.114 52.037 0.109 0.000 1.004 60 A CB -1.825 17.118 19.000 -0.095 0.000 2.624 60 A HN 0.475 nan 8.150 nan 0.000 0.584 61 K N 1.520 122.191 120.400 0.451 0.000 3.045 61 K HA 0.679 4.999 4.320 -0.000 0.000 0.355 61 K C 1.494 178.201 176.600 0.179 0.000 1.033 61 K CA 0.590 57.119 56.287 0.403 0.000 1.253 61 K CB -0.170 32.476 32.500 0.244 0.000 1.198 61 K HN 2.059 nan 8.250 nan 0.000 0.487 62 A N 1.894 124.793 122.820 0.132 0.000 2.630 62 A HA -0.139 4.181 4.320 -0.000 0.000 0.231 62 A C -0.456 177.164 177.584 0.060 0.000 1.023 62 A CA 0.530 52.615 52.037 0.080 0.000 0.773 62 A CB -0.705 18.332 19.000 0.061 0.000 0.923 62 A HN 0.490 nan 8.150 nan 0.000 0.497 63 D N 0.754 121.181 120.400 0.045 0.000 2.364 63 D HA 0.413 5.053 4.640 -0.000 0.000 0.236 63 D C 0.807 177.132 176.300 0.041 0.000 1.221 63 D CA 1.699 55.721 54.000 0.038 0.000 0.891 63 D CB 0.636 41.456 40.800 0.032 0.000 1.190 63 D HN 1.160 nan 8.370 nan 0.000 0.449 64 G N 0.030 108.857 108.800 0.045 0.000 2.334 64 G HA2 0.050 4.010 3.960 -0.000 0.000 0.249 64 G HA3 0.050 4.010 3.960 -0.000 0.000 0.249 64 G C -1.270 173.667 174.900 0.061 0.000 1.327 64 G CA -0.818 44.311 45.100 0.048 0.000 0.979 64 G HN 0.398 nan 8.290 nan 0.000 0.471 65 K N -0.743 119.692 120.400 0.058 0.000 2.139 65 K HA 0.717 5.037 4.320 -0.000 0.000 0.243 65 K C -0.359 176.283 176.600 0.071 0.000 0.983 65 K CA -0.708 55.623 56.287 0.072 0.000 0.890 65 K CB 2.234 34.769 32.500 0.058 0.000 1.090 65 K HN 0.361 nan 8.250 nan 0.000 0.445 66 V N 2.288 122.258 119.914 0.094 0.000 2.532 66 V HA 0.173 4.293 4.120 -0.000 0.000 0.295 66 V C 0.672 176.817 176.094 0.085 0.000 1.041 66 V CA -0.403 61.934 62.300 0.062 0.000 0.926 66 V CB 1.515 33.390 31.823 0.087 0.000 0.992 66 V HN 0.748 nan 8.190 nan 0.000 0.457 67 K N 2.557 122.981 120.400 0.040 0.000 2.274 67 K HA 0.375 4.695 4.320 -0.000 0.000 0.219 67 K C -0.213 176.538 176.600 0.252 0.000 1.058 67 K CA 0.267 56.621 56.287 0.112 0.000 0.920 67 K CB 0.026 32.570 32.500 0.074 0.000 1.124 67 K HN 0.377 nan 8.250 nan 0.000 0.464 68 F N 1.362 121.365 119.950 0.088 0.000 2.392 68 F HA -0.181 4.346 4.527 -0.000 0.000 0.470 68 F C -0.150 175.702 175.800 0.087 0.000 1.204 68 F CA 0.274 58.328 58.000 0.091 0.000 1.496 68 F CB -1.271 37.773 39.000 0.075 0.000 2.285 68 F HN 0.230 nan 8.300 nan 0.000 0.750 69 E N -0.046 120.305 120.200 0.253 0.000 3.601 69 E HA 0.606 4.956 4.350 -0.000 0.000 0.273 69 E C 0.711 177.433 176.600 0.203 0.000 1.368 69 E CA 0.025 56.538 56.400 0.188 0.000 1.286 69 E CB 1.239 31.015 29.700 0.126 0.000 1.383 69 E HN 0.241 nan 8.360 nan 0.000 0.746 70 V N -0.434 119.574 119.914 0.156 0.000 3.363 70 V HA 0.071 4.191 4.120 -0.000 0.000 0.270 70 V C -0.758 175.412 176.094 0.127 0.000 1.667 70 V CA -0.049 62.342 62.300 0.152 0.000 1.034 70 V CB 0.467 32.350 31.823 0.099 0.000 0.857 70 V HN 0.337 nan 8.190 nan 0.000 0.410 71 K N 2.123 122.556 120.400 0.056 0.000 2.543 71 K HA 0.438 4.758 4.320 -0.000 0.000 0.279 71 K C 0.221 176.782 176.600 -0.065 0.000 1.001 71 K CA 1.753 58.015 56.287 -0.042 0.000 1.088 71 K CB -0.122 32.297 32.500 -0.135 0.000 0.863 71 K HN 0.899 nan 8.250 nan 0.000 0.488 72 G N 3.834 112.603 108.800 -0.052 0.000 2.542 72 G HA2 0.010 3.970 3.960 -0.000 0.000 0.391 72 G HA3 0.010 3.970 3.960 -0.000 0.000 0.391 72 G C -2.977 171.933 174.900 0.017 0.000 1.551 72 G CA -1.392 43.692 45.100 -0.027 0.000 0.946 72 G HN 0.334 nan 8.290 nan 0.000 0.662 73 P HA 0.155 nan 4.420 nan 0.000 0.253 73 P C 0.182 177.493 177.300 0.018 0.000 1.159 73 P CA 0.694 63.794 63.100 -0.001 0.000 0.779 73 P CB 0.405 32.097 31.700 -0.013 0.000 0.745 74 K N 3.340 123.754 120.400 0.023 0.000 6.320 74 K HA -0.216 4.104 4.320 -0.000 0.000 0.744 74 K C 0.644 177.273 176.600 0.049 0.000 1.766 74 K CA 0.837 57.143 56.287 0.031 0.000 1.669 74 K CB -1.465 31.050 32.500 0.025 0.000 2.014 74 K HN 0.856 nan 8.250 nan 0.000 0.322 75 N N 1.071 119.803 118.700 0.054 0.000 1.194 75 N HA -0.342 4.398 4.740 -0.000 0.000 0.131 75 N C -1.269 174.308 175.510 0.111 0.000 0.688 75 N CA 2.022 55.115 53.050 0.072 0.000 0.927 75 N CB -0.213 38.312 38.487 0.062 0.000 1.224 75 N HN 0.777 nan 8.380 nan 0.000 0.529 76 R N -0.286 120.285 120.500 0.118 0.000 1.955 76 R HA -0.129 4.211 4.340 -0.000 0.000 0.380 76 R C 0.182 176.616 176.300 0.224 0.000 1.164 76 R CA 0.809 56.998 56.100 0.148 0.000 0.888 76 R CB -0.858 29.567 30.300 0.207 0.000 2.758 76 R HN 0.531 nan 8.270 nan 0.000 0.488 77 K N 1.831 122.322 120.400 0.151 0.000 1.969 77 K HA 0.049 4.369 4.320 -0.000 0.000 0.223 77 K C 0.193 176.987 176.600 0.323 0.000 1.048 77 K CA 1.768 58.176 56.287 0.201 0.000 0.983 77 K CB -0.214 32.384 32.500 0.164 0.000 0.738 77 K HN 0.487 nan 8.250 nan 0.000 0.446 78 F N -1.100 118.962 119.950 0.186 0.000 2.155 78 F HA -0.157 4.370 4.527 0.000 0.000 0.483 78 F C -0.500 175.340 175.800 0.067 0.000 1.244 78 F CA -0.105 57.971 58.000 0.127 0.000 1.560 78 F CB -1.128 37.900 39.000 0.047 0.000 2.469 78 F HN 0.022 nan 8.300 nan 0.000 0.732 79 I N 4.001 124.671 120.570 0.168 0.000 2.315 79 I HA 0.455 4.625 4.170 -0.000 0.000 0.291 79 I C 0.240 176.372 176.117 0.026 0.000 1.006 79 I CA -0.227 61.047 61.300 -0.043 0.000 1.265 79 I CB 1.309 39.147 38.000 -0.270 0.000 1.387 79 I HN 0.491 nan 8.210 nan 0.000 0.475 80 S N 7.153 122.857 115.700 0.007 0.000 2.600 80 S HA 0.827 5.297 4.470 -0.000 0.000 0.300 80 S C -0.478 174.126 174.600 0.007 0.000 1.087 80 S CA -0.848 57.371 58.200 0.032 0.000 0.965 80 S CB 2.406 65.631 63.200 0.041 0.000 1.089 80 S HN 0.571 nan 8.310 nan 0.000 0.496 81 I N -1.055 119.531 120.570 0.027 0.000 2.503 81 I HA 0.576 4.746 4.170 -0.000 0.000 0.282 81 I C -0.375 175.764 176.117 0.036 0.000 1.059 81 I CA -0.860 60.458 61.300 0.029 0.000 1.081 81 I CB 1.324 39.343 38.000 0.032 0.000 1.210 81 I HN 0.816 nan 8.210 nan 0.000 0.450 82 E N 5.485 125.706 120.200 0.035 0.000 2.385 82 E HA 0.747 5.097 4.350 -0.000 0.000 0.254 82 E C -0.085 176.535 176.600 0.034 0.000 1.228 82 E CA -1.050 55.369 56.400 0.031 0.000 0.956 82 E CB 0.695 30.412 29.700 0.028 0.000 1.116 82 E HN 0.729 nan 8.360 nan 0.000 0.507 83 A N 0.410 123.247 122.820 0.030 0.000 2.302 83 A HA 0.376 4.696 4.320 -0.000 0.000 0.285 83 A C -0.213 177.389 177.584 0.029 0.000 1.105 83 A CA -0.476 51.579 52.037 0.030 0.000 0.816 83 A CB 0.288 19.303 19.000 0.025 0.000 1.067 83 A HN 0.719 nan 8.150 nan 0.000 0.489 84 E N 0.000 120.218 120.200 0.030 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 84 E CA 0.000 56.417 56.400 0.028 0.000 0.976 84 E CB 0.000 29.720 29.700 0.034 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440