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 3i20_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 0.000 0.000 0.946 6 G CA 0.000 45.100 45.100 0.000 0.000 0.502 7 G N -0.146 108.654 108.800 0.000 0.000 2.226 7 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.176 7 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.176 7 G C 0.283 175.183 174.900 -0.000 0.000 1.042 7 G CA 0.136 45.236 45.100 -0.000 0.000 0.732 7 G HN 0.975 nan 8.290 nan 0.000 0.494 8 S N -0.958 114.742 115.700 0.000 0.000 2.652 8 S HA 0.919 5.389 4.470 -0.000 0.000 0.270 8 S C 0.640 175.240 174.600 -0.000 0.000 1.243 8 S CA 0.953 59.154 58.200 0.000 0.000 0.999 8 S CB 2.036 65.237 63.200 0.000 0.000 0.973 8 S HN 1.702 nan 8.310 nan 0.000 0.544 9 T N 0.794 115.348 114.554 -0.000 0.000 2.621 9 T HA 0.137 4.487 4.350 -0.000 0.000 0.169 9 T C -1.658 173.042 174.700 -0.000 0.000 2.522 9 T CA -0.234 61.866 62.100 -0.000 0.000 1.011 9 T CB -0.916 67.952 68.868 -0.000 0.000 2.537 9 T HN 0.927 nan 8.240 nan 0.000 0.274 10 R N 0.249 120.749 120.500 -0.000 0.000 3.683 10 R HA 0.092 4.432 4.340 -0.000 0.000 0.557 10 R C -0.995 175.305 176.300 -0.000 0.000 0.304 10 R CA 0.952 57.052 56.100 -0.001 0.000 1.724 10 R CB -0.942 29.358 30.300 -0.001 0.000 1.069 10 R HN 0.996 nan 8.270 nan 0.000 0.564 11 N N -1.650 117.049 118.700 -0.001 0.000 3.340 11 N HA 0.306 5.046 4.740 -0.000 0.000 0.234 11 N C -0.778 174.731 175.510 -0.001 0.000 1.196 11 N CA 0.339 53.388 53.050 -0.001 0.000 0.958 11 N CB 1.440 39.927 38.487 -0.000 0.000 1.608 11 N HN 0.710 nan 8.380 nan 0.000 0.515 12 G N 0.632 109.432 108.800 -0.001 0.000 2.699 12 G HA2 0.340 4.300 3.960 -0.000 0.000 0.246 12 G HA3 0.340 4.300 3.960 -0.000 0.000 0.246 12 G C -0.061 174.838 174.900 -0.002 0.000 1.219 12 G CA -0.153 44.946 45.100 -0.002 0.000 0.866 12 G HN 0.700 nan 8.290 nan 0.000 0.572 13 R N 0.034 120.533 120.500 -0.002 0.000 2.604 13 R HA 0.381 4.721 4.340 -0.000 0.000 0.287 13 R C 0.608 176.907 176.300 -0.002 0.000 0.970 13 R CA -0.014 56.085 56.100 -0.002 0.000 0.946 13 R CB 0.888 31.186 30.300 -0.003 0.000 1.127 13 R HN 0.665 nan 8.270 nan 0.000 0.473 14 D N 0.891 121.290 120.400 -0.002 0.000 4.071 14 D HA -0.416 4.224 4.640 -0.000 0.000 0.307 14 D C 0.224 176.524 176.300 -0.001 0.000 0.654 14 D CA 3.305 57.304 54.000 -0.001 0.000 0.888 14 D CB -0.637 40.162 40.800 -0.002 0.000 0.372 14 D HN 0.668 nan 8.370 nan 0.000 0.299 15 S N -2.541 113.158 115.700 -0.002 0.000 1.565 15 S HA -0.252 4.218 4.470 -0.000 0.000 0.246 15 S C 0.585 175.184 174.600 -0.002 0.000 0.839 15 S CA 1.966 60.164 58.200 -0.003 0.000 1.251 15 S CB -0.961 62.238 63.200 -0.002 0.000 1.483 15 S HN 0.583 nan 8.310 nan 0.000 0.514 16 E N -0.677 119.523 120.200 0.000 0.000 3.388 16 E HA -0.283 4.066 4.350 -0.000 0.000 0.343 16 E C 0.629 177.232 176.600 0.005 0.000 1.358 16 E CA 2.313 58.715 56.400 0.002 0.000 1.559 16 E CB -1.995 27.705 29.700 0.000 0.000 1.639 16 E HN 2.263 nan 8.360 nan 0.000 0.432 17 A N 1.947 124.770 122.820 0.005 0.000 6.604 17 A HA 0.071 4.391 4.320 -0.000 0.000 0.340 17 A C 0.229 177.821 177.584 0.013 0.000 1.906 17 A CA 3.409 55.451 52.037 0.009 0.000 0.916 17 A CB -0.788 18.218 19.000 0.009 0.000 1.625 17 A HN 1.762 nan 8.150 nan 0.000 0.443 18 K N -1.868 118.544 120.400 0.020 0.000 10.012 18 K HA 0.064 4.384 4.320 -0.000 0.000 0.942 18 K C -0.176 176.449 176.600 0.042 0.000 2.417 18 K CA 1.333 57.638 56.287 0.030 0.000 1.482 18 K CB -0.583 31.931 32.500 0.024 0.000 1.762 18 K HN 1.978 nan 8.250 nan 0.000 0.414 19 R N 4.341 124.883 120.500 0.071 0.000 2.486 19 R HA 0.037 4.377 4.340 -0.000 0.000 0.304 19 R C 0.624 176.955 176.300 0.052 0.000 0.913 19 R CA 0.819 56.980 56.100 0.101 0.000 1.124 19 R CB -0.099 30.318 30.300 0.196 0.000 0.891 19 R HN 0.510 nan 8.270 nan 0.000 0.410 20 L N 1.934 123.166 121.223 0.015 0.000 2.425 20 L HA 0.237 4.577 4.340 -0.000 0.000 0.215 20 L C 1.370 178.165 176.870 -0.125 0.000 1.065 20 L CA 0.595 55.414 54.840 -0.034 0.000 0.842 20 L CB -0.050 41.987 42.059 -0.038 0.000 1.033 20 L HN 0.879 nan 8.230 nan 0.000 0.474 21 G N -0.463 108.253 108.800 -0.141 0.000 2.488 21 G HA2 0.530 4.490 3.960 -0.000 0.000 0.318 21 G HA3 0.530 4.490 3.960 -0.000 0.000 0.318 21 G C -1.481 173.388 174.900 -0.051 0.000 1.188 21 G CA -0.228 44.680 45.100 -0.321 0.000 0.944 21 G HN -0.136 nan 8.290 nan 0.000 0.495 22 V N -0.155 119.793 119.914 0.056 0.000 3.177 22 V HA 0.570 4.690 4.120 -0.000 0.000 0.287 22 V C 0.006 176.429 176.094 0.550 0.000 1.465 22 V CA 0.140 62.694 62.300 0.424 0.000 1.020 22 V CB 1.666 33.680 31.823 0.317 0.000 1.152 22 V HN 1.666 nan 8.190 nan 0.000 0.448 23 K N 2.783 123.437 120.400 0.423 0.000 2.458 23 K HA -0.274 4.046 4.320 -0.000 0.000 0.146 23 K C 0.080 176.872 176.600 0.321 0.000 1.423 23 K CA 1.477 57.948 56.287 0.306 0.000 0.757 23 K CB -0.937 31.656 32.500 0.154 0.000 0.547 23 K HN 1.748 nan 8.250 nan 0.000 1.002 24 R N 0.542 121.160 120.500 0.198 0.000 2.811 24 R HA 0.446 4.786 4.340 -0.000 0.000 0.265 24 R C -0.856 175.588 176.300 0.240 0.000 1.026 24 R CA 0.694 56.894 56.100 0.166 0.000 1.142 24 R CB 0.108 30.453 30.300 0.074 0.000 1.027 24 R HN 0.664 nan 8.270 nan 0.000 0.465 25 F N 1.011 120.995 119.950 0.057 0.000 2.612 25 F HA 0.256 4.783 4.527 -0.000 0.000 0.306 25 F C 1.018 176.844 175.800 0.043 0.000 0.981 25 F CA 0.013 58.045 58.000 0.053 0.000 1.037 25 F CB 0.628 39.670 39.000 0.070 0.000 1.301 25 F HN 0.665 nan 8.300 nan 0.000 0.554 26 G N 3.087 112.124 108.800 0.395 0.000 2.873 26 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.233 26 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.233 26 G C 1.074 176.083 174.900 0.182 0.000 1.124 26 G CA 1.048 46.294 45.100 0.244 0.000 0.747 26 G HN 2.184 nan 8.290 nan 0.000 0.644 27 G N 0.054 108.961 108.800 0.177 0.000 2.438 27 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.191 27 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.191 27 G C 0.047 174.986 174.900 0.064 0.000 0.240 27 G CA 0.862 46.001 45.100 0.066 0.000 1.036 27 G HN 0.892 nan 8.290 nan 0.000 0.458 28 E N 1.386 121.615 120.200 0.048 0.000 2.620 28 E HA 0.505 4.855 4.350 -0.000 0.000 0.255 28 E C 1.929 178.557 176.600 0.047 0.000 1.346 28 E CA 0.161 56.590 56.400 0.048 0.000 1.013 28 E CB 0.217 29.942 29.700 0.041 0.000 1.131 28 E HN 0.259 nan 8.360 nan 0.000 0.608 29 S N -1.004 114.722 115.700 0.044 0.000 2.444 29 S HA -0.135 4.335 4.470 -0.000 0.000 0.244 29 S C 0.722 175.364 174.600 0.070 0.000 1.025 29 S CA 1.277 59.506 58.200 0.048 0.000 0.995 29 S CB -0.239 62.984 63.200 0.038 0.000 0.781 29 S HN 0.404 nan 8.310 nan 0.000 0.496 30 V N 1.059 121.017 119.914 0.074 0.000 5.652 30 V HA 0.220 4.340 4.120 -0.000 0.000 0.776 30 V C -0.705 175.447 176.094 0.097 0.000 2.208 30 V CA -0.389 61.989 62.300 0.130 0.000 3.979 30 V CB -0.503 31.399 31.823 0.131 0.000 0.393 30 V HN 0.225 nan 8.190 nan 0.000 0.608 31 L N 1.478 122.740 121.223 0.066 0.000 2.476 31 L HA 0.553 4.893 4.340 -0.000 0.000 0.255 31 L C 1.407 178.315 176.870 0.064 0.000 1.218 31 L CA 0.531 55.387 54.840 0.027 0.000 0.819 31 L CB 0.545 42.594 42.059 -0.016 0.000 1.119 31 L HN 0.463 nan 8.230 nan 0.000 0.485 32 A N 1.105 123.939 122.820 0.023 0.000 3.135 32 A HA 0.303 4.623 4.320 -0.000 0.000 0.253 32 A C 0.943 178.543 177.584 0.027 0.000 1.638 32 A CA -0.105 51.962 52.037 0.051 0.000 1.295 32 A CB -1.288 17.715 19.000 0.005 0.000 1.106 32 A HN 0.844 nan 8.150 nan 0.000 0.648 33 G N 0.689 109.500 108.800 0.018 0.000 2.576 33 G HA2 0.391 4.351 3.960 -0.000 0.000 0.291 33 G HA3 0.391 4.351 3.960 -0.000 0.000 0.291 33 G C 0.308 175.191 174.900 -0.028 0.000 0.782 33 G CA 0.929 46.007 45.100 -0.037 0.000 1.886 33 G HN 1.733 nan 8.290 nan 0.000 0.493 34 S N 1.224 116.923 115.700 -0.002 0.000 2.753 34 S HA -0.180 4.290 4.470 -0.000 0.000 0.856 34 S C 0.334 174.949 174.600 0.025 0.000 0.814 34 S CA 0.003 58.218 58.200 0.025 0.000 1.543 34 S CB -1.236 61.973 63.200 0.014 0.000 1.109 34 S HN 0.972 nan 8.310 nan 0.000 0.287 35 I N 5.855 126.441 120.570 0.026 0.000 4.227 35 I HA 0.335 4.505 4.170 -0.000 0.000 0.334 35 I C 0.697 176.827 176.117 0.022 0.000 1.341 35 I CA -0.431 60.882 61.300 0.023 0.000 1.123 35 I CB 0.157 38.165 38.000 0.012 0.000 1.097 35 I HN 0.763 nan 8.210 nan 0.000 0.399 36 I N 3.049 123.632 120.570 0.021 0.000 3.289 36 I HA -0.122 4.048 4.170 -0.000 0.000 0.295 36 I C 0.608 176.734 176.117 0.015 0.000 1.170 36 I CA 0.289 61.598 61.300 0.014 0.000 1.643 36 I CB -0.663 37.341 38.000 0.008 0.000 1.567 36 I HN -0.035 nan 8.210 nan 0.000 0.760 37 V N 6.827 126.760 119.914 0.033 0.000 3.751 37 V HA 0.204 4.324 4.120 -0.000 0.000 0.274 37 V C 1.199 177.342 176.094 0.081 0.000 0.960 37 V CA -0.710 61.637 62.300 0.078 0.000 0.960 37 V CB 0.231 32.086 31.823 0.055 0.000 1.244 37 V HN 0.821 nan 8.190 nan 0.000 0.417 38 R N 0.154 120.769 120.500 0.192 0.000 3.209 38 R HA -0.217 4.123 4.340 -0.000 0.000 0.252 38 R C 0.244 176.528 176.300 -0.026 0.000 0.958 38 R CA 1.049 57.223 56.100 0.124 0.000 0.651 38 R CB -1.727 28.605 30.300 0.053 0.000 1.142 38 R HN 0.928 nan 8.270 nan 0.000 0.441 39 Q N 0.010 119.698 119.800 -0.186 0.000 1.650 39 Q HA 0.075 4.415 4.340 -0.000 0.000 0.145 39 Q C -0.141 175.519 176.000 -0.566 0.000 0.480 39 Q CA -0.566 55.059 55.803 -0.296 0.000 0.791 39 Q CB 0.635 29.268 28.738 -0.176 0.000 0.867 39 Q HN 0.276 nan 8.270 nan 0.000 0.209 40 R N 0.853 120.961 120.500 -0.653 0.000 3.211 40 R HA -0.254 4.086 4.340 -0.000 0.000 0.240 40 R C 0.085 175.771 176.300 -1.022 0.000 0.915 40 R CA 1.173 56.900 56.100 -0.622 0.000 0.621 40 R CB -1.433 28.506 30.300 -0.600 0.000 1.008 40 R HN 0.713 nan 8.270 nan 0.000 0.471 41 G N -2.479 105.601 108.800 -1.200 0.000 4.339 41 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.163 41 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.163 41 G C 0.804 175.363 174.900 -0.567 0.000 1.118 41 G CA 0.283 44.687 45.100 -1.160 0.000 1.022 41 G HN 0.208 nan 8.290 nan 0.000 0.337 42 T N 1.783 116.155 114.554 -0.304 0.000 2.684 42 T HA -0.031 4.319 4.350 -0.000 0.000 0.267 42 T C 0.764 175.393 174.700 -0.118 0.000 1.032 42 T CA 1.696 63.714 62.100 -0.138 0.000 1.155 42 T CB -0.175 68.642 68.868 -0.086 0.000 0.857 42 T HN 0.167 nan 8.240 nan 0.000 0.457 43 K N -0.573 119.695 120.400 -0.221 0.000 2.444 43 K HA 0.604 4.924 4.320 -0.000 0.000 0.252 43 K C -1.262 175.074 176.600 -0.441 0.000 0.993 43 K CA -0.676 55.501 56.287 -0.183 0.000 0.847 43 K CB 1.668 34.127 32.500 -0.069 0.000 1.340 43 K HN 0.040 nan 8.250 nan 0.000 0.446 44 F N 0.845 120.592 119.950 -0.339 0.000 2.561 44 F HA 0.247 4.774 4.527 -0.000 0.000 0.321 44 F C 0.581 176.188 175.800 -0.322 0.000 1.065 44 F CA -0.794 56.874 58.000 -0.554 0.000 0.934 44 F CB 1.135 39.346 39.000 -1.314 0.000 1.215 44 F HN 0.386 nan 8.300 nan 0.000 0.471 45 H N 1.771 120.916 119.070 0.125 0.000 3.145 45 H HA 0.537 5.093 4.556 -0.000 0.000 0.263 45 H C -0.167 175.301 175.328 0.233 0.000 1.057 45 H CA -0.129 55.978 56.048 0.099 0.000 1.477 45 H CB -0.335 29.466 29.762 0.066 0.000 1.529 45 H HN 0.710 nan 8.280 nan 0.000 0.508 46 A N 4.432 127.380 122.820 0.212 0.000 3.596 46 A HA 0.632 4.952 4.320 -0.000 0.000 0.189 46 A C 1.579 179.196 177.584 0.055 0.000 1.478 46 A CA -0.062 52.097 52.037 0.203 0.000 1.680 46 A CB -0.594 18.544 19.000 0.230 0.000 1.562 46 A HN 0.705 nan 8.150 nan 0.000 0.575 47 G N -0.802 108.000 108.800 0.004 0.000 2.226 47 G HA2 0.251 4.211 3.960 -0.000 0.000 0.166 47 G HA3 0.251 4.211 3.960 -0.000 0.000 0.166 47 G C 1.165 176.052 174.900 -0.022 0.000 1.629 47 G CA 0.980 46.068 45.100 -0.021 0.000 1.008 47 G HN 1.515 nan 8.290 nan 0.000 0.410 48 A N 0.009 122.815 122.820 -0.024 0.000 2.250 48 A HA 0.160 4.480 4.320 -0.000 0.000 0.208 48 A C 0.975 178.529 177.584 -0.050 0.000 1.254 48 A CA 0.350 52.371 52.037 -0.027 0.000 0.858 48 A CB -0.853 18.139 19.000 -0.013 0.000 0.820 48 A HN 0.585 nan 8.150 nan 0.000 0.484 49 N N -0.070 118.589 118.700 -0.068 0.000 2.372 49 N HA 0.481 5.221 4.740 -0.000 0.000 0.285 49 N C -0.457 174.959 175.510 -0.156 0.000 1.008 49 N CA -0.185 52.784 53.050 -0.136 0.000 0.880 49 N CB 1.895 40.307 38.487 -0.125 0.000 1.239 49 N HN -0.093 nan 8.380 nan 0.000 0.484 50 V N 2.459 122.179 119.914 -0.323 0.000 5.926 50 V HA 0.426 4.546 4.120 -0.000 0.000 0.073 50 V C 1.754 177.481 176.094 -0.611 0.000 0.838 50 V CA 0.241 62.379 62.300 -0.270 0.000 1.270 50 V CB -0.888 30.867 31.823 -0.114 0.000 2.339 50 V HN 0.764 nan 8.190 nan 0.000 0.433 51 G N 0.016 108.507 108.800 -0.516 0.000 4.475 51 G HA2 -0.489 3.471 3.960 -0.000 0.000 0.240 51 G HA3 -0.489 3.471 3.960 -0.000 0.000 0.240 51 G C 1.186 176.078 174.900 -0.012 0.000 1.662 51 G CA 1.569 46.517 45.100 -0.253 0.000 1.658 51 G HN 2.121 nan 8.290 nan 0.000 0.824 52 C N 1.706 120.974 119.300 -0.055 0.000 2.877 52 C HA 0.184 4.644 4.460 -0.000 0.000 0.269 52 C C 1.485 176.528 174.990 0.087 0.000 1.132 52 C CA 0.370 59.397 59.018 0.014 0.000 2.588 52 C CB -1.970 25.649 27.740 -0.201 0.000 1.574 52 C HN 2.285 nan 8.230 nan 0.000 0.439 53 G N 4.236 113.147 108.800 0.186 0.000 2.699 53 G HA2 0.364 4.324 3.960 -0.000 0.000 0.246 53 G HA3 0.364 4.324 3.960 -0.000 0.000 0.246 53 G C 0.696 175.568 174.900 -0.046 0.000 1.219 53 G CA 0.027 45.175 45.100 0.080 0.000 0.866 53 G HN 1.323 nan 8.290 nan 0.000 0.572 54 R N -0.369 120.083 120.500 -0.080 0.000 2.185 54 R HA -0.125 4.215 4.340 -0.000 0.000 0.247 54 R C 0.831 176.947 176.300 -0.306 0.000 1.159 54 R CA 1.807 57.817 56.100 -0.150 0.000 0.988 54 R CB -0.336 29.900 30.300 -0.107 0.000 0.871 54 R HN 0.471 nan 8.270 nan 0.000 0.458 55 D N 0.971 121.225 120.400 -0.242 0.000 3.110 55 D HA 0.002 4.642 4.640 -0.000 0.000 0.254 55 D C -0.553 175.625 176.300 -0.203 0.000 1.283 55 D CA -0.706 53.114 54.000 -0.300 0.000 0.944 55 D CB -0.582 40.132 40.800 -0.144 0.000 1.066 55 D HN 0.289 nan 8.370 nan 0.000 0.496 56 H N -0.979 118.071 119.070 -0.033 0.000 2.458 56 H HA -0.181 4.375 4.556 -0.000 0.000 0.322 56 H C -0.458 174.852 175.328 -0.030 0.000 1.038 56 H CA 1.140 57.156 56.048 -0.053 0.000 1.120 56 H CB -2.254 27.462 29.762 -0.076 0.000 1.489 56 H HN 0.277 nan 8.280 nan 0.000 0.399 57 T N 2.557 117.166 114.554 0.091 0.000 2.771 57 T HA 0.389 4.739 4.350 -0.000 0.000 0.281 57 T C 0.542 175.342 174.700 0.167 0.000 0.982 57 T CA -0.878 61.282 62.100 0.100 0.000 0.978 57 T CB 1.439 70.349 68.868 0.071 0.000 0.930 57 T HN 0.017 nan 8.240 nan 0.000 0.447 58 L N 5.520 126.807 121.223 0.106 0.000 2.292 58 L HA 0.631 4.971 4.340 -0.000 0.000 0.284 58 L C -0.247 176.698 176.870 0.125 0.000 1.065 58 L CA -0.652 54.218 54.840 0.050 0.000 0.806 58 L CB -0.168 41.876 42.059 -0.025 0.000 1.175 58 L HN 0.674 nan 8.230 nan 0.000 0.431 59 F N 0.479 120.416 119.950 -0.021 0.000 2.601 59 F HA 0.864 5.391 4.527 -0.000 0.000 0.309 59 F C 0.063 175.851 175.800 -0.019 0.000 1.089 59 F CA -1.588 56.395 58.000 -0.028 0.000 0.940 59 F CB 0.970 39.954 39.000 -0.026 0.000 1.273 59 F HN 0.534 nan 8.300 nan 0.000 0.450 60 A N 2.826 125.710 122.820 0.108 0.000 2.540 60 A HA 0.193 4.513 4.320 -0.000 0.000 0.239 60 A C 0.906 178.545 177.584 0.092 0.000 1.061 60 A CA -0.179 51.878 52.037 0.034 0.000 0.758 60 A CB 0.244 19.283 19.000 0.065 0.000 0.991 60 A HN 0.963 nan 8.150 nan 0.000 0.502 61 K N 0.304 120.682 120.400 -0.038 0.000 2.353 61 K HA 0.416 4.736 4.320 -0.000 0.000 0.195 61 K C -0.108 176.523 176.600 0.052 0.000 1.031 61 K CA 0.902 57.200 56.287 0.018 0.000 1.079 61 K CB 0.236 32.683 32.500 -0.088 0.000 0.857 61 K HN 0.958 nan 8.250 nan 0.000 0.535 62 A N 2.405 125.248 122.820 0.038 0.000 2.534 62 A HA 0.144 4.464 4.320 -0.000 0.000 0.300 62 A C -1.661 175.943 177.584 0.033 0.000 1.054 62 A CA -1.091 50.968 52.037 0.037 0.000 0.858 62 A CB 0.434 19.449 19.000 0.025 0.000 1.333 62 A HN 0.287 nan 8.150 nan 0.000 0.391 63 D N 1.522 121.946 120.400 0.040 0.000 2.506 63 D HA 0.443 5.082 4.640 -0.000 0.000 0.234 63 D C 0.623 176.947 176.300 0.039 0.000 1.143 63 D CA 1.207 55.233 54.000 0.042 0.000 0.871 63 D CB 0.890 41.716 40.800 0.043 0.000 1.190 63 D HN 1.534 nan 8.370 nan 0.000 0.459 64 G N 0.580 109.409 108.800 0.047 0.000 2.335 64 G HA2 0.264 4.224 3.960 -0.000 0.000 0.291 64 G HA3 0.264 4.224 3.960 -0.000 0.000 0.291 64 G C -1.347 173.595 174.900 0.070 0.000 1.261 64 G CA -1.095 44.035 45.100 0.049 0.000 0.871 64 G HN 0.460 nan 8.290 nan 0.000 0.491 65 K N 0.243 120.685 120.400 0.070 0.000 2.205 65 K HA 0.543 4.863 4.320 -0.000 0.000 0.279 65 K C 0.497 177.153 176.600 0.094 0.000 1.027 65 K CA -0.461 55.885 56.287 0.098 0.000 0.932 65 K CB 1.893 34.443 32.500 0.084 0.000 1.032 65 K HN 0.317 nan 8.250 nan 0.000 0.466 66 V N 2.885 122.879 119.914 0.134 0.000 3.376 66 V HA -0.056 4.064 4.120 -0.000 0.000 0.303 66 V C 1.086 177.247 176.094 0.113 0.000 1.100 66 V CA 0.344 62.703 62.300 0.098 0.000 1.126 66 V CB 1.037 32.944 31.823 0.140 0.000 1.085 66 V HN 0.809 nan 8.190 nan 0.000 0.480 67 K N 0.409 120.845 120.400 0.060 0.000 2.602 67 K HA 0.436 4.756 4.320 -0.000 0.000 0.245 67 K C -0.699 176.049 176.600 0.247 0.000 1.288 67 K CA -0.227 56.121 56.287 0.103 0.000 0.782 67 K CB 0.069 32.589 32.500 0.034 0.000 1.694 67 K HN 0.361 nan 8.250 nan 0.000 0.384 68 F N 1.130 121.124 119.950 0.073 0.000 2.214 68 F HA -0.162 4.365 4.527 -0.000 0.000 0.500 68 F C -0.107 175.740 175.800 0.079 0.000 1.258 68 F CA 0.389 58.437 58.000 0.080 0.000 1.604 68 F CB -0.984 38.056 39.000 0.067 0.000 2.535 68 F HN 0.304 nan 8.300 nan 0.000 0.735 69 E N 0.088 120.435 120.200 0.245 0.000 2.754 69 E HA 0.882 5.232 4.350 -0.000 0.000 0.224 69 E C -0.969 175.755 176.600 0.207 0.000 0.851 69 E CA -1.199 55.309 56.400 0.179 0.000 1.047 69 E CB 2.308 32.064 29.700 0.094 0.000 1.584 69 E HN 0.205 nan 8.360 nan 0.000 0.429 70 V N 0.955 120.962 119.914 0.156 0.000 2.809 70 V HA 0.273 4.393 4.120 -0.000 0.000 0.290 70 V C -1.659 174.496 176.094 0.101 0.000 1.305 70 V CA -0.533 61.877 62.300 0.183 0.000 0.939 70 V CB 1.496 33.401 31.823 0.138 0.000 1.081 70 V HN 0.452 nan 8.190 nan 0.000 0.439 71 K N 3.709 124.186 120.400 0.128 0.000 2.642 71 K HA 0.819 5.139 4.320 -0.000 0.000 0.273 71 K C 1.154 177.767 176.600 0.021 0.000 1.029 71 K CA 0.276 56.556 56.287 -0.012 0.000 1.071 71 K CB 0.868 33.230 32.500 -0.229 0.000 1.451 71 K HN 0.677 nan 8.250 nan 0.000 0.559 72 G N 0.646 109.435 108.800 -0.019 0.000 2.887 72 G HA2 0.046 4.006 3.960 -0.000 0.000 0.211 72 G HA3 0.046 4.006 3.960 -0.000 0.000 0.211 72 G C -1.453 173.444 174.900 -0.006 0.000 1.152 72 G CA -0.049 45.044 45.100 -0.013 0.000 0.769 72 G HN 0.428 nan 8.290 nan 0.000 0.541 73 P HA 0.058 nan 4.420 nan 0.000 0.271 73 P C -0.183 177.113 177.300 -0.005 0.000 1.601 73 P CA 0.318 63.410 63.100 -0.013 0.000 0.856 73 P CB -0.685 30.995 31.700 -0.033 0.000 1.820 74 K N 1.458 121.860 120.400 0.004 0.000 6.527 74 K HA -0.246 4.074 4.320 -0.000 0.000 0.707 74 K C 0.638 177.253 176.600 0.025 0.000 2.023 74 K CA 0.339 56.633 56.287 0.011 0.000 1.629 74 K CB -0.747 31.757 32.500 0.007 0.000 1.835 74 K HN 0.293 nan 8.250 nan 0.000 0.314 75 N N 1.796 120.518 118.700 0.037 0.000 1.127 75 N HA -0.332 4.408 4.740 -0.000 0.000 0.124 75 N C -0.611 174.950 175.510 0.086 0.000 0.690 75 N CA 2.581 55.667 53.050 0.060 0.000 0.874 75 N CB -0.296 38.221 38.487 0.051 0.000 1.192 75 N HN 0.966 nan 8.380 nan 0.000 0.573 76 R N -0.600 119.946 120.500 0.077 0.000 1.050 76 R HA -0.171 4.169 4.340 -0.000 0.000 0.427 76 R C 0.367 176.739 176.300 0.121 0.000 1.355 76 R CA 0.996 57.124 56.100 0.048 0.000 1.110 76 R CB -0.280 29.976 30.300 -0.073 0.000 3.300 76 R HN 0.654 nan 8.270 nan 0.000 0.509 77 K N 2.820 123.272 120.400 0.088 0.000 1.997 77 K HA 0.291 4.611 4.320 -0.000 0.000 0.212 77 K C -0.291 176.462 176.600 0.255 0.000 1.033 77 K CA 1.997 58.375 56.287 0.152 0.000 0.950 77 K CB -0.044 32.535 32.500 0.132 0.000 0.751 77 K HN 0.437 nan 8.250 nan 0.000 0.444 78 F N -0.970 119.065 119.950 0.142 0.000 2.144 78 F HA -0.137 4.390 4.527 -0.000 0.000 0.510 78 F C -0.735 175.038 175.800 -0.045 0.000 1.277 78 F CA -0.158 57.867 58.000 0.041 0.000 1.638 78 F CB -0.992 38.007 39.000 -0.002 0.000 2.620 78 F HN -0.018 nan 8.300 nan 0.000 0.724 79 I N 3.432 124.023 120.570 0.035 0.000 2.447 79 I HA 0.569 4.739 4.170 -0.000 0.000 0.287 79 I C 0.035 176.095 176.117 -0.095 0.000 1.023 79 I CA -0.424 60.745 61.300 -0.218 0.000 1.083 79 I CB 1.862 39.593 38.000 -0.448 0.000 1.245 79 I HN 0.555 nan 8.210 nan 0.000 0.434 80 S N 6.216 121.871 115.700 -0.074 0.000 2.786 80 S HA 0.744 5.214 4.470 -0.000 0.000 0.302 80 S C -0.391 174.182 174.600 -0.045 0.000 1.080 80 S CA -0.872 57.304 58.200 -0.040 0.000 0.925 80 S CB 2.005 65.195 63.200 -0.016 0.000 1.325 80 S HN 0.459 nan 8.310 nan 0.000 0.576 81 I N 0.904 121.460 120.570 -0.022 0.000 2.534 81 I HA 0.322 4.492 4.170 -0.000 0.000 0.286 81 I C -0.507 175.614 176.117 0.007 0.000 1.094 81 I CA -0.293 61.005 61.300 -0.005 0.000 1.055 81 I CB 2.056 40.051 38.000 -0.007 0.000 1.225 81 I HN 0.634 nan 8.210 nan 0.000 0.435 82 E N 3.504 123.716 120.200 0.021 0.000 2.342 82 E HA 0.613 4.963 4.350 -0.000 0.000 0.257 82 E C -0.129 176.486 176.600 0.024 0.000 1.150 82 E CA -0.611 55.801 56.400 0.021 0.000 0.926 82 E CB 1.198 30.916 29.700 0.030 0.000 1.074 82 E HN 0.643 nan 8.360 nan 0.000 0.449 83 A N 1.169 124.002 122.820 0.020 0.000 2.279 83 A HA 0.377 4.697 4.320 -0.000 0.000 0.303 83 A C -0.210 177.389 177.584 0.025 0.000 1.108 83 A CA -0.426 51.624 52.037 0.021 0.000 0.830 83 A CB 0.595 19.604 19.000 0.016 0.000 1.106 83 A HN 0.680 nan 8.150 nan 0.000 0.493 84 E N 0.000 120.216 120.200 0.027 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 84 E CA 0.000 56.416 56.400 0.027 0.000 0.976 84 E CB 0.000 29.721 29.700 0.035 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440