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 1hxs_1_4 DATA FIRST_RESID 2 DATA SEQUENCE GAQVSSQKVG AHENSNRAYG GSTINYTTIN YYRDSASNAA SKQDFSQDPS DATA SEQUENCE KFTEPIKDVL IKTAPMLN 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.878 174.900 -0.037 0.000 0.946 2 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 3 A N 0.307 123.104 122.820 -0.037 0.000 2.354 3 A HA 0.736 5.056 4.320 -0.000 0.000 0.269 3 A C 0.215 177.756 177.584 -0.072 0.000 1.109 3 A CA -0.324 51.681 52.037 -0.054 0.000 0.800 3 A CB 1.139 20.115 19.000 -0.041 0.000 1.045 3 A HN 0.566 nan 8.150 nan 0.000 0.489 4 Q N 1.912 121.652 119.800 -0.100 0.000 2.314 4 Q HA 0.530 4.870 4.340 -0.000 0.000 0.259 4 Q C -1.417 174.468 176.000 -0.191 0.000 0.951 4 Q CA -0.147 55.579 55.803 -0.128 0.000 0.909 4 Q CB 1.298 29.958 28.738 -0.129 0.000 1.236 4 Q HN 0.448 nan 8.270 nan 0.000 0.444 5 V N 4.007 123.813 119.914 -0.179 0.000 2.398 5 V HA 0.665 4.785 4.120 -0.000 0.000 0.286 5 V C -0.516 175.420 176.094 -0.264 0.000 1.026 5 V CA -0.396 61.771 62.300 -0.222 0.000 0.868 5 V CB 1.485 33.233 31.823 -0.125 0.000 0.982 5 V HN 0.914 nan 8.190 nan 0.000 0.443 6 S N 2.219 117.655 115.700 -0.440 0.000 2.667 6 S HA 0.683 5.153 4.470 -0.000 0.000 0.292 6 S C -0.252 174.277 174.600 -0.119 0.000 1.126 6 S CA -0.762 57.252 58.200 -0.310 0.000 0.881 6 S CB 2.106 65.088 63.200 -0.363 0.000 1.132 6 S HN 0.894 nan 8.310 nan 0.000 0.492 7 S N 0.713 116.435 115.700 0.036 0.000 2.617 7 S HA 0.524 4.994 4.470 -0.000 0.000 0.283 7 S C -0.697 174.025 174.600 0.203 0.000 1.189 7 S CA -0.832 57.432 58.200 0.107 0.000 1.036 7 S CB 0.488 63.714 63.200 0.043 0.000 1.014 7 S HN 0.647 nan 8.310 nan 0.000 0.522 8 Q N 0.949 120.835 119.800 0.143 0.000 2.230 8 Q HA 0.321 4.661 4.340 -0.000 0.000 0.248 8 Q C -0.518 175.476 176.000 -0.010 0.000 0.915 8 Q CA -0.558 55.269 55.803 0.041 0.000 0.900 8 Q CB 1.206 29.928 28.738 -0.028 0.000 1.229 8 Q HN 0.694 nan 8.270 nan 0.000 0.439 9 K N 2.206 122.587 120.400 -0.030 0.000 2.250 9 K HA 0.199 4.519 4.320 -0.000 0.000 0.285 9 K C -1.070 175.491 176.600 -0.064 0.000 1.097 9 K CA -0.289 55.980 56.287 -0.029 0.000 0.913 9 K CB 0.349 32.837 32.500 -0.020 0.000 1.179 9 K HN 0.367 nan 8.250 nan 0.000 0.462 10 V N 4.928 124.780 119.914 -0.103 0.000 2.439 10 V HA 0.076 4.196 4.120 -0.000 0.000 0.271 10 V C 1.376 177.342 176.094 -0.213 0.000 1.040 10 V CA 0.153 62.310 62.300 -0.238 0.000 1.002 10 V CB 0.833 32.357 31.823 -0.499 0.000 1.000 10 V HN 1.034 nan 8.190 nan 0.000 0.477 11 G N 4.013 112.728 108.800 -0.140 0.000 2.648 11 G HA2 0.262 4.222 3.960 -0.000 0.000 0.217 11 G HA3 0.262 4.222 3.960 -0.000 0.000 0.217 11 G C 0.676 175.577 174.900 0.001 0.000 1.386 11 G CA 0.432 45.511 45.100 -0.033 0.000 0.920 11 G HN 0.958 nan 8.290 nan 0.000 0.540 12 A N 0.527 123.357 122.820 0.017 0.000 2.450 12 A HA 0.510 4.830 4.320 -0.000 0.000 0.255 12 A C -0.355 177.279 177.584 0.084 0.000 1.096 12 A CA -0.267 51.827 52.037 0.096 0.000 0.778 12 A CB -0.203 18.836 19.000 0.064 0.000 1.031 12 A HN 0.565 nan 8.150 nan 0.000 0.494 13 H N 1.481 120.644 119.070 0.154 0.000 2.459 13 H HA 0.224 4.780 4.556 -0.000 0.000 0.332 13 H C 0.055 175.523 175.328 0.232 0.000 1.094 13 H CA -0.407 55.794 56.048 0.254 0.000 1.224 13 H CB 1.547 31.385 29.762 0.127 0.000 1.449 13 H HN 0.927 nan 8.280 nan 0.000 0.484 14 E N 3.016 123.475 120.200 0.433 0.000 2.392 14 E HA -0.044 4.306 4.350 -0.000 0.000 0.259 14 E C -0.147 176.568 176.600 0.191 0.000 1.108 14 E CA -0.708 55.787 56.400 0.158 0.000 0.916 14 E CB 0.593 30.249 29.700 -0.073 0.000 0.989 14 E HN 0.491 nan 8.360 nan 0.000 0.432 15 N N 2.202 120.962 118.700 0.099 0.000 2.850 15 N HA -0.066 4.674 4.740 -0.000 0.000 0.324 15 N C -1.150 174.416 175.510 0.094 0.000 1.182 15 N CA 0.551 53.651 53.050 0.083 0.000 1.177 15 N CB -0.388 38.126 38.487 0.046 0.000 1.424 15 N HN 0.330 nan 8.380 nan 0.000 0.536 16 S N 0.689 116.473 115.700 0.139 0.000 2.543 16 S HA 0.366 4.836 4.470 -0.000 0.000 0.273 16 S C -0.701 173.973 174.600 0.123 0.000 1.152 16 S CA -0.911 57.368 58.200 0.131 0.000 0.910 16 S CB 0.968 64.269 63.200 0.169 0.000 1.105 16 S HN 0.430 nan 8.310 nan 0.000 0.465 17 N N 2.290 121.037 118.700 0.077 0.000 2.595 17 N HA 0.296 5.036 4.740 -0.000 0.000 0.291 17 N C -0.169 175.365 175.510 0.039 0.000 1.706 17 N CA -0.254 52.826 53.050 0.051 0.000 0.867 17 N CB 0.446 38.954 38.487 0.035 0.000 1.414 17 N HN 0.491 nan 8.380 nan 0.000 0.492 18 R N 0.304 120.834 120.500 0.049 0.000 2.517 18 R HA 0.514 4.854 4.340 -0.000 0.000 0.434 18 R C -0.762 175.567 176.300 0.047 0.000 0.884 18 R CA 0.679 56.802 56.100 0.038 0.000 1.090 18 R CB -0.481 29.839 30.300 0.033 0.000 1.601 18 R HN 0.143 nan 8.270 nan 0.000 0.579 19 A N -0.361 122.496 122.820 0.062 0.000 3.507 19 A HA 0.027 4.347 4.320 -0.000 0.000 0.159 19 A C -0.316 177.338 177.584 0.118 0.000 1.313 19 A CA 0.243 52.330 52.037 0.082 0.000 1.300 19 A CB -0.561 18.495 19.000 0.093 0.000 1.020 19 A HN 0.137 nan 8.150 nan 0.000 0.470 20 Y N 0.364 120.681 120.300 0.028 0.000 2.984 20 Y HA 0.448 4.998 4.550 -0.000 0.000 0.193 20 Y C 2.406 178.336 175.900 0.050 0.000 0.897 20 Y CA 2.018 60.135 58.100 0.029 0.000 1.183 20 Y CB -0.717 37.755 38.460 0.021 0.000 1.064 20 Y HN 0.474 nan 8.280 nan 0.000 0.462 21 G N -0.053 108.726 108.800 -0.036 0.000 2.817 21 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.226 21 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.226 21 G C 1.434 176.355 174.900 0.034 0.000 1.115 21 G CA 1.615 46.686 45.100 -0.048 0.000 0.750 21 G HN 0.819 nan 8.290 nan 0.000 0.637 22 G N -0.037 108.781 108.800 0.028 0.000 2.724 22 G HA2 0.190 4.150 3.960 -0.000 0.000 0.217 22 G HA3 0.190 4.150 3.960 -0.000 0.000 0.217 22 G C 1.219 176.115 174.900 -0.007 0.000 1.251 22 G CA 0.920 46.038 45.100 0.029 0.000 0.867 22 G HN 0.931 nan 8.290 nan 0.000 0.590 23 S N 1.806 117.500 115.700 -0.010 0.000 3.219 23 S HA 0.185 4.655 4.470 -0.000 0.000 0.278 23 S C 0.594 175.177 174.600 -0.027 0.000 1.024 23 S CA 0.691 58.884 58.200 -0.012 0.000 1.528 23 S CB -1.289 61.909 63.200 -0.003 0.000 1.548 23 S HN 0.780 nan 8.310 nan 0.000 0.596 24 T N 3.091 117.630 114.554 -0.026 0.000 1.304 24 T HA -0.229 4.121 4.350 -0.000 0.000 0.701 24 T C 0.086 174.758 174.700 -0.047 0.000 0.997 24 T CA 0.440 62.522 62.100 -0.031 0.000 3.627 24 T CB -1.169 67.692 68.868 -0.012 0.000 1.943 24 T HN 0.592 nan 8.240 nan 0.000 0.378 25 I N 6.294 126.816 120.570 -0.081 0.000 2.315 25 I HA 0.358 4.528 4.170 -0.000 0.000 0.291 25 I C 0.814 176.934 176.117 0.005 0.000 1.006 25 I CA -0.997 60.258 61.300 -0.076 0.000 1.265 25 I CB 1.026 38.911 38.000 -0.192 0.000 1.387 25 I HN 0.533 nan 8.210 nan 0.000 0.475 26 N N 5.412 124.132 118.700 0.034 0.000 2.476 26 N HA 0.522 5.262 4.740 -0.000 0.000 0.276 26 N C -0.909 174.702 175.510 0.169 0.000 1.204 26 N CA -0.349 52.748 53.050 0.078 0.000 0.974 26 N CB 1.722 40.212 38.487 0.006 0.000 1.204 26 N HN 0.547 nan 8.380 nan 0.000 0.543 27 Y N -2.776 117.515 120.300 -0.016 0.000 2.615 27 Y HA 0.661 5.211 4.550 -0.000 0.000 0.341 27 Y C -0.966 174.929 175.900 -0.008 0.000 1.089 27 Y CA -0.949 57.147 58.100 -0.007 0.000 1.049 27 Y CB 0.783 39.240 38.460 -0.006 0.000 1.296 27 Y HN 0.211 nan 8.280 nan 0.000 0.470 28 T N 1.808 116.357 114.554 -0.008 0.000 2.829 28 T HA 0.634 4.984 4.350 -0.000 0.000 0.280 28 T C -1.000 173.673 174.700 -0.044 0.000 0.999 28 T CA -0.640 61.401 62.100 -0.098 0.000 0.983 28 T CB 1.460 70.315 68.868 -0.022 0.000 0.968 28 T HN 0.736 nan 8.240 nan 0.000 0.446 29 T N 3.282 117.765 114.554 -0.117 0.000 2.848 29 T HA 0.644 4.994 4.350 -0.000 0.000 0.285 29 T C -0.563 174.063 174.700 -0.123 0.000 0.995 29 T CA -0.505 61.546 62.100 -0.081 0.000 0.970 29 T CB 0.777 69.601 68.868 -0.075 0.000 0.976 29 T HN 0.435 nan 8.240 nan 0.000 0.441 30 I N 3.121 123.576 120.570 -0.192 0.000 2.447 30 I HA 0.328 4.498 4.170 -0.000 0.000 0.287 30 I C -0.164 175.610 176.117 -0.572 0.000 1.023 30 I CA -0.819 60.324 61.300 -0.262 0.000 1.083 30 I CB 1.874 39.793 38.000 -0.135 0.000 1.245 30 I HN 0.563 nan 8.210 nan 0.000 0.434 31 N N 4.784 123.261 118.700 -0.371 0.000 2.488 31 N HA 0.163 4.903 4.740 -0.000 0.000 0.274 31 N C -0.409 174.896 175.510 -0.343 0.000 1.111 31 N CA -0.276 52.555 53.050 -0.366 0.000 0.974 31 N CB 0.930 39.343 38.487 -0.124 0.000 1.089 31 N HN 0.485 nan 8.380 nan 0.000 0.465 32 Y N 0.603 120.877 120.300 -0.044 0.000 2.462 32 Y HA 0.199 4.749 4.550 -0.000 0.000 0.261 32 Y C -0.446 175.203 175.900 -0.418 0.000 1.146 32 Y CA -0.219 57.718 58.100 -0.272 0.000 1.283 32 Y CB -0.110 38.077 38.460 -0.454 0.000 1.090 32 Y HN 0.486 nan 8.280 nan 0.000 0.526 33 Y N -0.824 119.539 120.300 0.104 0.000 2.485 33 Y HA 0.397 4.947 4.550 -0.000 0.000 0.345 33 Y C 1.416 177.338 175.900 0.037 0.000 0.998 33 Y CA -1.609 56.535 58.100 0.073 0.000 1.059 33 Y CB 1.372 39.872 38.460 0.066 0.000 1.234 33 Y HN -0.295 nan 8.280 nan 0.000 0.461 34 R N 0.487 121.108 120.500 0.201 0.000 2.115 34 R HA -0.059 4.281 4.340 -0.000 0.000 0.230 34 R C -0.623 175.736 176.300 0.098 0.000 1.111 34 R CA 1.028 57.196 56.100 0.114 0.000 0.976 34 R CB 0.037 30.389 30.300 0.087 0.000 0.870 34 R HN 0.706 nan 8.270 nan 0.000 0.445 35 D N 0.567 121.033 120.400 0.109 0.000 2.312 35 D HA -0.025 4.615 4.640 -0.000 0.000 0.252 35 D C 0.814 177.142 176.300 0.046 0.000 1.150 35 D CA 0.271 54.304 54.000 0.055 0.000 0.870 35 D CB 1.863 42.677 40.800 0.023 0.000 1.153 35 D HN 0.280 nan 8.370 nan 0.000 0.457 36 S N 1.751 117.470 115.700 0.031 0.000 2.447 36 S HA -0.130 4.340 4.470 -0.000 0.000 0.233 36 S C 1.892 176.497 174.600 0.007 0.000 1.006 36 S CA 0.587 58.801 58.200 0.024 0.000 0.957 36 S CB 0.006 63.217 63.200 0.019 0.000 0.773 36 S HN 0.517 nan 8.310 nan 0.000 0.507 37 A N 1.628 124.444 122.820 -0.006 0.000 2.024 37 A HA 0.010 4.330 4.320 -0.000 0.000 0.220 37 A C 2.344 179.898 177.584 -0.049 0.000 1.164 37 A CA 1.638 53.661 52.037 -0.023 0.000 0.643 37 A CB -1.025 17.957 19.000 -0.029 0.000 0.806 37 A HN 0.554 nan 8.150 nan 0.000 0.451 38 S N 0.538 116.194 115.700 -0.072 0.000 2.481 38 S HA -0.032 4.438 4.470 -0.000 0.000 0.231 38 S C 0.623 175.198 174.600 -0.041 0.000 0.996 38 S CA -0.042 58.069 58.200 -0.149 0.000 0.942 38 S CB -0.374 62.636 63.200 -0.317 0.000 0.768 38 S HN 0.651 nan 8.310 nan 0.000 0.520 39 N N 2.229 120.935 118.700 0.010 0.000 2.441 39 N HA 0.299 5.039 4.740 -0.000 0.000 0.251 39 N C 0.090 175.610 175.510 0.017 0.000 1.242 39 N CA 0.140 53.206 53.050 0.027 0.000 0.898 39 N CB 0.267 38.764 38.487 0.016 0.000 1.100 39 N HN 0.254 nan 8.380 nan 0.000 0.443 40 A N 0.810 123.646 122.820 0.026 0.000 2.366 40 A HA 0.500 4.820 4.320 -0.000 0.000 0.250 40 A C 0.316 177.911 177.584 0.017 0.000 1.099 40 A CA -0.211 51.841 52.037 0.024 0.000 0.794 40 A CB -0.150 18.872 19.000 0.036 0.000 1.056 40 A HN 0.730 nan 8.150 nan 0.000 0.499 41 A N 0.153 122.981 122.820 0.014 0.000 2.363 41 A HA 0.474 4.794 4.320 -0.000 0.000 0.270 41 A C 1.348 178.942 177.584 0.017 0.000 1.121 41 A CA 0.263 52.306 52.037 0.009 0.000 0.800 41 A CB 0.037 19.038 19.000 0.001 0.000 1.052 41 A HN 1.775 nan 8.150 nan 0.000 0.493 42 S N 1.674 117.384 115.700 0.016 0.000 2.461 42 S HA -0.025 4.445 4.470 -0.000 0.000 0.228 42 S C 0.864 175.477 174.600 0.021 0.000 1.005 42 S CA 0.769 58.990 58.200 0.035 0.000 0.942 42 S CB -0.168 63.046 63.200 0.023 0.000 0.776 42 S HN 0.749 nan 8.310 nan 0.000 0.514 43 K N -0.014 120.378 120.400 -0.013 0.000 3.426 43 K HA -0.205 4.115 4.320 -0.000 0.000 0.315 43 K C -0.628 175.929 176.600 -0.073 0.000 1.293 43 K CA 1.204 57.468 56.287 -0.039 0.000 0.955 43 K CB -2.297 30.181 32.500 -0.037 0.000 1.238 43 K HN 0.713 nan 8.250 nan 0.000 0.441 44 Q N 1.866 121.613 119.800 -0.088 0.000 2.837 44 Q HA 0.110 4.450 4.340 -0.000 0.000 0.235 44 Q C -0.366 175.427 176.000 -0.345 0.000 1.348 44 Q CA 0.064 55.763 55.803 -0.173 0.000 0.990 44 Q CB 0.440 29.105 28.738 -0.121 0.000 1.570 44 Q HN 0.081 nan 8.270 nan 0.000 0.575 45 D N 0.527 120.724 120.400 -0.339 0.000 2.272 45 D HA 0.353 4.993 4.640 -0.000 0.000 0.247 45 D C -0.395 175.579 176.300 -0.544 0.000 0.990 45 D CA -0.354 53.421 54.000 -0.375 0.000 0.931 45 D CB 1.099 41.816 40.800 -0.138 0.000 1.195 45 D HN 0.100 nan 8.370 nan 0.000 0.477 46 F N 0.205 120.166 119.950 0.018 0.000 2.399 46 F HA 0.320 4.847 4.527 -0.000 0.000 0.328 46 F C 1.083 176.895 175.800 0.021 0.000 1.084 46 F CA -0.359 57.652 58.000 0.018 0.000 1.053 46 F CB 1.341 40.350 39.000 0.015 0.000 1.209 46 F HN -0.003 nan 8.300 nan 0.000 0.502 47 S N 0.303 116.164 115.700 0.267 0.000 2.718 47 S HA 0.686 5.156 4.470 -0.000 0.000 0.300 47 S C -0.835 173.848 174.600 0.140 0.000 1.117 47 S CA -0.855 57.438 58.200 0.156 0.000 1.002 47 S CB 1.875 65.141 63.200 0.110 0.000 1.092 47 S HN 0.606 nan 8.310 nan 0.000 0.542 48 Q N 0.109 119.968 119.800 0.099 0.000 2.511 48 Q HA 0.500 4.840 4.340 -0.000 0.000 0.289 48 Q C -1.841 174.193 176.000 0.056 0.000 1.021 48 Q CA -0.937 54.906 55.803 0.066 0.000 0.785 48 Q CB 1.050 29.821 28.738 0.055 0.000 1.472 48 Q HN 0.438 nan 8.270 nan 0.000 0.411 49 D N 1.318 121.735 120.400 0.028 0.000 2.424 49 D HA 0.119 4.759 4.640 -0.000 0.000 0.244 49 D C -1.540 174.775 176.300 0.024 0.000 1.134 49 D CA -1.682 52.331 54.000 0.021 0.000 0.881 49 D CB 1.164 41.962 40.800 -0.002 0.000 1.191 49 D HN 0.376 nan 8.370 nan 0.000 0.445 50 P HA 0.058 nan 4.420 nan 0.000 0.249 50 P C 1.033 178.349 177.300 0.028 0.000 1.229 50 P CA 0.088 63.258 63.100 0.116 0.000 0.788 50 P CB 0.266 32.057 31.700 0.152 0.000 1.072 51 S N 1.403 117.082 115.700 -0.035 0.000 2.423 51 S HA -0.202 4.268 4.470 -0.000 0.000 0.238 51 S C 1.708 176.222 174.600 -0.143 0.000 1.028 51 S CA 1.632 59.794 58.200 -0.063 0.000 1.000 51 S CB -0.609 62.556 63.200 -0.058 0.000 0.797 51 S HN 0.517 nan 8.310 nan 0.000 0.487 52 K N 0.057 120.265 120.400 -0.320 0.000 2.362 52 K HA -0.022 4.298 4.320 -0.000 0.000 0.200 52 K C 0.973 177.270 176.600 -0.504 0.000 1.046 52 K CA 1.246 57.259 56.287 -0.458 0.000 0.952 52 K CB -0.283 31.825 32.500 -0.653 0.000 0.753 52 K HN 0.357 nan 8.250 nan 0.000 0.466 53 F N 1.344 121.297 119.950 0.005 0.000 2.553 53 F HA 0.091 4.618 4.527 -0.000 0.000 0.282 53 F C 2.529 178.332 175.800 0.004 0.000 1.089 53 F CA 0.764 58.767 58.000 0.005 0.000 1.411 53 F CB -0.459 38.545 39.000 0.006 0.000 1.125 53 F HN 0.103 nan 8.300 nan 0.000 0.610 54 T N -2.181 112.471 114.554 0.163 0.000 3.035 54 T HA 0.078 4.428 4.350 -0.000 0.000 0.259 54 T C 0.650 175.380 174.700 0.050 0.000 1.078 54 T CA 0.707 62.867 62.100 0.100 0.000 1.132 54 T CB -0.245 68.673 68.868 0.084 0.000 0.900 54 T HN 0.248 nan 8.240 nan 0.000 0.480 55 E N 1.732 121.945 120.200 0.022 0.000 4.129 55 E HA 0.210 4.560 4.350 -0.000 0.000 0.222 55 E C -2.578 174.015 176.600 -0.011 0.000 1.179 55 E CA -1.491 54.912 56.400 0.005 0.000 1.334 55 E CB 1.343 31.043 29.700 -0.002 0.000 1.202 55 E HN 0.330 nan 8.360 nan 0.000 0.428 56 P HA 0.071 nan 4.420 nan 0.000 0.249 56 P C 0.084 177.377 177.300 -0.012 0.000 1.593 56 P CA 0.070 63.157 63.100 -0.021 0.000 0.896 56 P CB -0.722 30.974 31.700 -0.007 0.000 1.581 57 I N -3.640 116.925 120.570 -0.009 0.000 2.612 57 I HA 0.343 4.513 4.170 -0.000 0.000 0.295 57 I C 1.565 177.676 176.117 -0.010 0.000 1.011 57 I CA -0.941 60.356 61.300 -0.006 0.000 1.326 57 I CB 1.536 39.535 38.000 -0.002 0.000 1.427 57 I HN -0.277 nan 8.210 nan 0.000 0.537 58 K N 1.927 122.322 120.400 -0.008 0.000 2.025 58 K HA -0.058 4.262 4.320 -0.000 0.000 0.207 58 K C 0.020 176.615 176.600 -0.010 0.000 1.049 58 K CA 1.171 57.452 56.287 -0.010 0.000 0.933 58 K CB 0.155 32.651 32.500 -0.007 0.000 0.714 58 K HN 0.727 nan 8.250 nan 0.000 0.438 59 D N 1.576 121.972 120.400 -0.007 0.000 2.317 59 D HA 0.087 4.727 4.640 -0.000 0.000 0.234 59 D C -0.555 175.741 176.300 -0.006 0.000 1.112 59 D CA -0.257 53.739 54.000 -0.006 0.000 0.840 59 D CB 1.647 42.444 40.800 -0.004 0.000 1.078 59 D HN -0.146 nan 8.370 nan 0.000 0.486 60 V N 2.588 122.498 119.914 -0.008 0.000 2.901 60 V HA -0.222 3.898 4.120 -0.000 0.000 0.290 60 V C 0.542 176.634 176.094 -0.005 0.000 1.326 60 V CA 0.442 62.738 62.300 -0.008 0.000 1.395 60 V CB -0.191 31.627 31.823 -0.008 0.000 0.849 60 V HN 0.364 nan 8.190 nan 0.000 0.504 61 L N 8.015 129.236 121.223 -0.004 0.000 2.281 61 L HA 0.516 4.856 4.340 -0.000 0.000 0.285 61 L C -0.225 176.644 176.870 -0.001 0.000 1.074 61 L CA 0.178 55.018 54.840 -0.001 0.000 0.817 61 L CB 0.457 42.517 42.059 0.001 0.000 1.168 61 L HN 0.482 nan 8.230 nan 0.000 0.434 62 I N 6.456 127.026 120.570 -0.000 0.000 2.306 62 I HA 0.215 4.385 4.170 -0.000 0.000 0.288 62 I C 1.230 177.348 176.117 0.002 0.000 1.036 62 I CA -0.415 60.886 61.300 0.000 0.000 1.221 62 I CB 0.983 38.983 38.000 -0.000 0.000 1.385 62 I HN 0.781 nan 8.210 nan 0.000 0.472 63 K N 2.779 123.181 120.400 0.003 0.000 2.211 63 K HA -0.168 4.152 4.320 -0.000 0.000 0.204 63 K C 1.491 178.093 176.600 0.004 0.000 1.047 63 K CA 1.903 58.193 56.287 0.004 0.000 0.935 63 K CB -0.444 32.059 32.500 0.005 0.000 0.728 63 K HN 0.666 nan 8.250 nan 0.000 0.452 64 T N -1.814 112.742 114.554 0.003 0.000 3.072 64 T HA 0.214 4.564 4.350 -0.000 0.000 0.266 64 T C 0.952 175.653 174.700 0.002 0.000 1.127 64 T CA 0.106 62.208 62.100 0.003 0.000 1.107 64 T CB -0.047 68.822 68.868 0.002 0.000 0.910 64 T HN 0.361 nan 8.240 nan 0.000 0.513 65 A N 2.467 125.289 122.820 0.002 0.000 2.264 65 A HA 0.668 4.988 4.320 -0.000 0.000 0.304 65 A C -2.327 175.259 177.584 0.002 0.000 1.100 65 A CA -1.972 50.066 52.037 0.002 0.000 0.839 65 A CB -0.020 18.981 19.000 0.001 0.000 1.121 65 A HN 0.277 nan 8.150 nan 0.000 0.496 66 P HA 0.091 nan 4.420 nan 0.000 0.267 66 P C 0.510 177.811 177.300 0.002 0.000 1.205 66 P CA -0.023 63.079 63.100 0.002 0.000 0.765 66 P CB 0.408 32.109 31.700 0.002 0.000 0.828 67 M N 3.981 123.583 119.600 0.003 0.000 2.159 67 M HA -0.047 4.433 4.480 -0.000 0.000 0.263 67 M C 0.189 176.490 176.300 0.003 0.000 1.063 67 M CA 1.788 57.090 55.300 0.003 0.000 1.110 67 M CB -0.232 32.371 32.600 0.004 0.000 1.374 67 M HN 0.240 nan 8.290 nan 0.000 0.411 68 L N 1.254 122.478 121.223 0.002 0.000 2.298 68 L HA 0.430 4.770 4.340 -0.000 0.000 0.284 68 L C -0.317 176.554 176.870 0.002 0.000 1.013 68 L CA -0.469 54.373 54.840 0.002 0.000 0.824 68 L CB 0.864 42.924 42.059 0.002 0.000 1.221 68 L HN 0.306 nan 8.230 nan 0.000 0.418 69 N N 0.000 118.701 118.700 0.001 0.000 0.000 69 N HA 0.000 4.740 4.740 -0.000 0.000 0.000 69 N CA 0.000 53.050 53.050 0.001 0.000 0.000 69 N CB 0.000 38.487 38.487 0.001 0.000 0.000 69 N HN 0.000 nan 8.380 nan 0.000 0.000