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 3car_1_A DATA FIRST_RESID 2 DATA SEQUENCE EDMTHVPTDA FGKLERPAAV FNHDEHNEKA GIESCNACHH VWVNGVLAED DATA SEQUENCE EDSVGTPCSD CHALEQDGDT PGLQDAYHQQ CWGCHEKQAK GPVMCGECHV DATA SEQUENCE KN 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.579 176.600 -0.035 0.000 1.382 2 E CA 0.000 56.368 56.400 -0.052 0.000 0.976 2 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 3 D N 1.152 121.533 120.400 -0.033 0.000 2.339 3 D HA 0.141 4.781 4.640 0.000 0.000 0.217 3 D C 0.432 176.732 176.300 0.000 0.000 1.050 3 D CA 0.105 54.099 54.000 -0.011 0.000 0.856 3 D CB 0.319 41.119 40.800 -0.001 0.000 0.922 3 D HN 0.307 nan 8.370 nan 0.000 0.518 4 M N 1.183 120.777 119.600 -0.010 0.000 2.219 4 M HA 0.008 4.488 4.480 0.000 0.000 0.353 4 M C 0.847 177.149 176.300 0.003 0.000 1.304 4 M CA 0.678 55.996 55.300 0.030 0.000 1.115 4 M CB 0.775 33.410 32.600 0.057 0.000 1.664 4 M HN -0.115 nan 8.290 nan 0.000 0.459 5 T N -0.592 113.972 114.554 0.017 0.000 2.986 5 T HA 0.315 4.665 4.350 0.000 0.000 0.264 5 T C -0.190 174.241 174.700 -0.449 0.000 0.964 5 T CA -0.216 61.794 62.100 -0.150 0.000 0.895 5 T CB 0.005 68.810 68.868 -0.106 0.000 1.163 5 T HN 0.787 nan 8.240 nan 0.000 0.517 6 H N -0.200 118.932 119.070 0.104 0.000 2.946 6 H HA 0.694 5.250 4.556 0.000 0.000 0.365 6 H C -0.902 174.519 175.328 0.154 0.000 1.197 6 H CA -0.880 55.238 56.048 0.116 0.000 1.131 6 H CB 1.512 31.309 29.762 0.058 0.000 1.849 6 H HN -0.019 nan 8.280 nan 0.000 0.555 7 V N 2.993 123.022 119.914 0.193 0.000 2.637 7 V HA 0.141 4.261 4.120 0.000 0.000 0.296 7 V C -1.955 174.185 176.094 0.076 0.000 1.046 7 V CA -1.310 61.028 62.300 0.064 0.000 1.066 7 V CB 0.267 31.942 31.823 -0.247 0.000 0.968 7 V HN 0.659 nan 8.190 nan 0.000 0.483 8 P HA 0.090 nan 4.420 nan 0.000 0.262 8 P C 0.544 177.919 177.300 0.123 0.000 1.182 8 P CA 0.311 63.477 63.100 0.110 0.000 0.761 8 P CB 0.349 32.122 31.700 0.120 0.000 0.795 9 T N -2.956 111.685 114.554 0.145 0.000 3.043 9 T HA 0.116 4.466 4.350 0.000 0.000 0.272 9 T C 0.824 175.655 174.700 0.218 0.000 0.990 9 T CA -0.156 62.095 62.100 0.252 0.000 0.897 9 T CB -0.188 68.775 68.868 0.159 0.000 1.111 9 T HN 0.055 nan 8.240 nan 0.000 0.529 10 D N 2.310 122.778 120.400 0.112 0.000 2.224 10 D HA 0.166 4.806 4.640 0.000 0.000 0.205 10 D C 2.237 178.556 176.300 0.031 0.000 0.965 10 D CA 1.060 55.102 54.000 0.070 0.000 0.852 10 D CB -0.300 40.527 40.800 0.045 0.000 0.947 10 D HN 0.559 nan 8.370 nan 0.000 0.494 11 A N -0.347 122.447 122.820 -0.044 0.000 2.070 11 A HA -0.121 4.199 4.320 0.000 0.000 0.220 11 A C 1.765 179.218 177.584 -0.218 0.000 1.159 11 A CA 0.758 52.690 52.037 -0.174 0.000 0.656 11 A CB -0.836 17.989 19.000 -0.292 0.000 0.800 11 A HN 0.212 nan 8.150 nan 0.000 0.453 12 F N -0.470 119.498 119.950 0.031 0.000 2.615 12 F HA 0.285 4.812 4.527 0.000 0.000 0.297 12 F C 1.942 177.751 175.800 0.014 0.000 1.124 12 F CA 0.567 58.581 58.000 0.022 0.000 1.451 12 F CB -0.197 38.810 39.000 0.012 0.000 1.103 12 F HN 0.464 nan 8.300 nan 0.000 0.569 13 G N 0.655 109.551 108.800 0.159 0.000 2.575 13 G HA2 -0.369 3.591 3.960 0.000 0.000 0.267 13 G HA3 -0.369 3.591 3.960 0.000 0.000 0.267 13 G C 0.026 174.988 174.900 0.104 0.000 1.264 13 G CA -0.252 44.911 45.100 0.104 0.000 0.935 13 G HN 0.269 nan 8.290 nan 0.000 0.568 14 K N 0.229 120.668 120.400 0.066 0.000 2.491 14 K HA 0.196 4.516 4.320 0.000 0.000 0.279 14 K C 0.543 177.161 176.600 0.030 0.000 1.026 14 K CA 0.129 56.439 56.287 0.039 0.000 1.070 14 K CB -0.251 32.263 32.500 0.023 0.000 0.887 14 K HN 0.405 nan 8.250 nan 0.000 0.481 15 L N 4.493 125.716 121.223 0.002 0.000 2.334 15 L HA 0.146 4.486 4.340 0.000 0.000 0.277 15 L C 1.356 178.186 176.870 -0.067 0.000 1.075 15 L CA -0.349 54.462 54.840 -0.049 0.000 0.804 15 L CB 1.391 43.416 42.059 -0.057 0.000 1.174 15 L HN 0.775 nan 8.230 nan 0.000 0.438 16 E N 1.356 121.493 120.200 -0.106 0.000 2.122 16 E HA 0.037 4.387 4.350 0.000 0.000 0.190 16 E C 0.116 176.637 176.600 -0.132 0.000 0.977 16 E CA 0.585 56.921 56.400 -0.106 0.000 0.820 16 E CB 0.378 30.009 29.700 -0.114 0.000 0.770 16 E HN 0.389 nan 8.360 nan 0.000 0.462 17 R N 1.092 121.474 120.500 -0.196 0.000 2.732 17 R HA 0.379 4.719 4.340 0.000 0.000 0.278 17 R C -2.541 173.696 176.300 -0.104 0.000 0.976 17 R CA -2.535 53.424 56.100 -0.235 0.000 0.963 17 R CB 0.396 30.320 30.300 -0.627 0.000 1.150 17 R HN -0.090 nan 8.270 nan 0.000 0.478 18 P HA -0.088 nan 4.420 nan 0.000 0.266 18 P C -0.553 176.817 177.300 0.117 0.000 1.180 18 P CA 0.334 63.456 63.100 0.036 0.000 0.765 18 P CB 0.378 32.116 31.700 0.063 0.000 0.806 19 A N 2.580 125.425 122.820 0.040 0.000 2.483 19 A HA 0.418 4.738 4.320 0.000 0.000 0.238 19 A C 0.530 178.191 177.584 0.128 0.000 1.070 19 A CA 0.185 52.262 52.037 0.066 0.000 0.770 19 A CB -0.358 18.632 19.000 -0.017 0.000 1.008 19 A HN 0.607 nan 8.150 nan 0.000 0.497 20 A N 2.290 125.125 122.820 0.025 0.000 2.409 20 A HA 0.483 4.803 4.320 0.000 0.000 0.267 20 A C 0.300 177.919 177.584 0.058 0.000 1.127 20 A CA -0.336 51.623 52.037 -0.129 0.000 0.795 20 A CB -0.201 18.611 19.000 -0.313 0.000 1.061 20 A HN 1.057 nan 8.150 nan 0.000 0.502 21 V N 2.856 122.800 119.914 0.051 0.000 2.599 21 V HA 0.205 4.325 4.120 0.000 0.000 0.300 21 V C -0.285 175.849 176.094 0.066 0.000 1.034 21 V CA 1.093 63.389 62.300 -0.008 0.000 1.115 21 V CB -0.216 31.601 31.823 -0.010 0.000 0.934 21 V HN 0.742 nan 8.190 nan 0.000 0.485 22 F N 5.394 125.223 119.950 -0.203 0.000 3.588 22 F HA 0.291 4.818 4.527 0.000 0.000 0.396 22 F C -0.371 175.382 175.800 -0.078 0.000 1.213 22 F CA -0.847 57.076 58.000 -0.128 0.000 1.387 22 F CB 0.644 39.572 39.000 -0.121 0.000 2.059 22 F HN 0.472 nan 8.300 nan 0.000 0.754 23 N N 4.455 122.958 118.700 -0.329 0.000 2.663 23 N HA 0.022 4.762 4.740 0.000 0.000 0.250 23 N C 1.541 176.801 175.510 -0.416 0.000 1.129 23 N CA 0.408 53.293 53.050 -0.275 0.000 0.995 23 N CB -0.079 38.316 38.487 -0.153 0.000 1.324 23 N HN 0.821 nan 8.380 nan 0.000 0.512 24 H N 3.166 121.830 119.070 -0.677 0.000 2.292 24 H HA -0.185 4.371 4.556 0.000 0.000 0.292 24 H C 0.018 175.154 175.328 -0.321 0.000 1.100 24 H CA 2.113 57.686 56.048 -0.792 0.000 1.238 24 H CB 0.476 30.078 29.762 -0.268 0.000 1.355 24 H HN 0.530 nan 8.280 nan 0.000 0.484 25 D N 0.156 120.628 120.400 0.119 0.000 2.123 25 D HA -0.090 4.550 4.640 0.000 0.000 0.200 25 D C 2.372 178.672 176.300 0.000 0.000 0.976 25 D CA 0.710 54.781 54.000 0.117 0.000 0.831 25 D CB -0.123 40.736 40.800 0.098 0.000 0.974 25 D HN 0.439 nan 8.370 nan 0.000 0.469 26 E N 0.169 120.345 120.200 -0.038 0.000 2.072 26 E HA -0.162 4.188 4.350 0.000 0.000 0.191 26 E C 2.024 178.582 176.600 -0.069 0.000 0.985 26 E CA 0.542 56.912 56.400 -0.049 0.000 0.801 26 E CB -0.563 29.105 29.700 -0.052 0.000 0.750 26 E HN 0.526 nan 8.360 nan 0.000 0.452 27 H N 1.689 120.644 119.070 -0.192 0.000 2.289 27 H HA -0.136 4.420 4.556 0.000 0.000 0.294 27 H C 1.439 176.713 175.328 -0.091 0.000 1.095 27 H CA 1.887 57.835 56.048 -0.167 0.000 1.256 27 H CB 0.220 29.773 29.762 -0.348 0.000 1.359 27 H HN 0.058 nan 8.280 nan 0.000 0.487 28 N N 0.688 119.362 118.700 -0.043 0.000 2.270 28 N HA -0.114 4.626 4.740 0.000 0.000 0.181 28 N C 2.047 177.513 175.510 -0.072 0.000 1.016 28 N CA 0.888 53.928 53.050 -0.016 0.000 0.870 28 N CB -0.339 38.159 38.487 0.017 0.000 0.979 28 N HN 0.614 nan 8.380 nan 0.000 0.431 29 E N 0.882 121.043 120.200 -0.065 0.000 2.072 29 E HA -0.086 4.264 4.350 0.000 0.000 0.190 29 E C 1.471 178.023 176.600 -0.080 0.000 0.982 29 E CA 0.937 57.306 56.400 -0.052 0.000 0.803 29 E CB 0.164 29.844 29.700 -0.034 0.000 0.755 29 E HN 0.103 nan 8.360 nan 0.000 0.453 30 K N -0.079 120.249 120.400 -0.120 0.000 2.148 30 K HA -0.035 4.285 4.320 0.000 0.000 0.204 30 K C 1.757 178.275 176.600 -0.137 0.000 1.050 30 K CA 1.082 57.296 56.287 -0.121 0.000 0.942 30 K CB 0.013 32.431 32.500 -0.136 0.000 0.724 30 K HN 0.139 nan 8.250 nan 0.000 0.446 31 A N -0.426 122.270 122.820 -0.207 0.000 2.119 31 A HA 0.172 4.492 4.320 0.000 0.000 0.216 31 A C 1.421 178.961 177.584 -0.074 0.000 1.152 31 A CA 0.978 52.914 52.037 -0.168 0.000 0.708 31 A CB -0.354 18.482 19.000 -0.273 0.000 0.805 31 A HN 0.386 nan 8.150 nan 0.000 0.460 32 G N -0.933 107.830 108.800 -0.062 0.000 2.137 32 G HA2 -0.207 3.753 3.960 0.000 0.000 0.237 32 G HA3 -0.207 3.753 3.960 0.000 0.000 0.237 32 G C 0.028 174.924 174.900 -0.007 0.000 1.002 32 G CA 0.161 45.246 45.100 -0.026 0.000 0.702 32 G HN 0.475 nan 8.290 nan 0.000 0.515 33 I N 0.676 121.244 120.570 -0.003 0.000 2.396 33 I HA 0.242 4.412 4.170 0.000 0.000 0.289 33 I C 1.220 177.354 176.117 0.029 0.000 1.056 33 I CA -0.251 61.064 61.300 0.025 0.000 1.365 33 I CB 0.957 38.989 38.000 0.053 0.000 1.407 33 I HN 0.038 nan 8.210 nan 0.000 0.509 34 E N 3.118 123.335 120.200 0.029 0.000 2.447 34 E HA 0.133 4.483 4.350 0.000 0.000 0.204 34 E C -0.001 176.622 176.600 0.037 0.000 0.977 34 E CA 0.207 56.624 56.400 0.028 0.000 0.950 34 E CB 0.768 30.480 29.700 0.019 0.000 0.975 34 E HN 0.521 nan 8.360 nan 0.000 0.496 35 S N 0.227 115.951 115.700 0.041 0.000 2.489 35 S HA 0.123 4.593 4.470 0.000 0.000 0.291 35 S C 0.991 175.635 174.600 0.074 0.000 1.151 35 S CA -0.665 57.563 58.200 0.047 0.000 1.082 35 S CB 1.581 64.802 63.200 0.034 0.000 1.019 35 S HN 0.205 nan 8.310 nan 0.000 0.492 36 C N 2.068 121.425 119.300 0.095 0.000 2.467 36 C HA -0.037 4.423 4.460 0.000 0.000 0.279 36 C C 2.253 177.347 174.990 0.174 0.000 1.347 36 C CA 0.148 59.265 59.018 0.165 0.000 1.748 36 C CB -1.418 26.419 27.740 0.161 0.000 1.977 36 C HN 0.984 nan 8.230 nan 0.000 0.501 37 N N 2.096 120.861 118.700 0.109 0.000 2.515 37 N HA 0.072 4.812 4.740 0.000 0.000 0.191 37 N C 1.197 176.736 175.510 0.048 0.000 1.182 37 N CA 0.963 54.068 53.050 0.093 0.000 0.879 37 N CB -0.434 38.090 38.487 0.060 0.000 0.984 37 N HN 0.442 nan 8.380 nan 0.000 0.453 38 A N -0.244 122.599 122.820 0.038 0.000 1.940 38 A HA -0.134 4.186 4.320 0.000 0.000 0.219 38 A C 2.077 179.638 177.584 -0.038 0.000 1.176 38 A CA 1.542 53.588 52.037 0.016 0.000 0.631 38 A CB -0.687 18.332 19.000 0.031 0.000 0.814 38 A HN 0.539 nan 8.150 nan 0.000 0.446 39 C N -3.056 116.185 119.300 -0.097 0.000 2.553 39 C HA 0.254 4.714 4.460 0.000 0.000 0.447 39 C C 0.895 175.642 174.990 -0.405 0.000 1.351 39 C CA -0.512 58.332 59.018 -0.289 0.000 2.354 39 C CB -0.643 26.890 27.740 -0.346 0.000 2.905 39 C HN 0.588 nan 8.230 nan 0.000 0.554 40 H N 2.795 121.832 119.070 -0.055 0.000 2.923 40 H HA 0.164 4.720 4.556 0.000 0.000 0.251 40 H C 0.361 175.714 175.328 0.041 0.000 1.741 40 H CA 0.342 56.382 56.048 -0.015 0.000 1.387 40 H CB -0.819 28.972 29.762 0.049 0.000 1.740 40 H HN 0.738 nan 8.280 nan 0.000 0.544 41 H N -1.359 117.766 119.070 0.093 0.000 2.499 41 H HA 0.559 5.115 4.556 0.000 0.000 0.352 41 H C -0.676 174.671 175.328 0.032 0.000 1.237 41 H CA -1.171 54.884 56.048 0.013 0.000 1.343 41 H CB 1.464 31.190 29.762 -0.060 0.000 1.578 41 H HN -0.000 nan 8.280 nan 0.000 0.577 42 V N 2.025 121.986 119.914 0.079 0.000 2.380 42 V HA 0.054 4.174 4.120 0.000 0.000 0.286 42 V C -1.289 174.740 176.094 -0.107 0.000 1.015 42 V CA -0.608 61.708 62.300 0.027 0.000 0.834 42 V CB 0.475 32.307 31.823 0.015 0.000 1.009 42 V HN 0.707 nan 8.190 nan 0.000 0.428 43 W N 4.073 125.302 121.300 -0.117 0.000 2.329 43 W HA 0.710 5.370 4.660 0.000 0.000 0.312 43 W C -0.557 175.908 176.519 -0.090 0.000 1.054 43 W CA -0.603 56.650 57.345 -0.152 0.000 1.245 43 W CB 1.981 31.296 29.460 -0.242 0.000 1.255 43 W HN 0.311 nan 8.180 nan 0.000 0.436 44 V N 5.403 125.440 119.914 0.205 0.000 2.482 44 V HA 0.216 4.336 4.120 0.000 0.000 0.295 44 V C -0.166 175.994 176.094 0.110 0.000 1.026 44 V CA -1.164 61.208 62.300 0.120 0.000 0.856 44 V CB 1.525 33.384 31.823 0.060 0.000 1.001 44 V HN 0.674 nan 8.190 nan 0.000 0.424 45 N N 3.870 122.618 118.700 0.079 0.000 2.735 45 N HA -0.199 4.542 4.740 0.000 0.000 0.248 45 N C 1.085 176.645 175.510 0.082 0.000 1.083 45 N CA 1.732 54.815 53.050 0.054 0.000 0.703 45 N CB -1.106 37.404 38.487 0.037 0.000 1.005 45 N HN 1.605 nan 8.380 nan 0.000 0.550 46 G N -3.106 105.773 108.800 0.131 0.000 2.157 46 G HA2 -0.257 3.703 3.960 0.000 0.000 0.248 46 G HA3 -0.257 3.703 3.960 0.000 0.000 0.248 46 G C -0.147 174.976 174.900 0.372 0.000 0.979 46 G CA 0.276 45.466 45.100 0.151 0.000 0.650 46 G HN 0.564 nan 8.290 nan 0.000 0.529 47 V N 0.771 120.899 119.914 0.356 0.000 2.656 47 V HA 0.693 4.813 4.120 0.000 0.000 0.307 47 V C -0.071 176.009 176.094 -0.022 0.000 1.051 47 V CA -0.970 61.445 62.300 0.193 0.000 0.893 47 V CB 1.872 33.737 31.823 0.070 0.000 0.999 47 V HN 0.401 nan 8.190 nan 0.000 0.426 48 L N 4.862 125.829 121.223 -0.426 0.000 2.261 48 L HA 0.717 5.057 4.340 0.000 0.000 0.289 48 L C 0.700 177.336 176.870 -0.390 0.000 1.059 48 L CA 0.004 54.351 54.840 -0.822 0.000 0.816 48 L CB 0.698 42.022 42.059 -1.224 0.000 1.191 48 L HN 0.809 nan 8.230 nan 0.000 0.431 49 A N 4.848 127.504 122.820 -0.273 0.000 2.522 49 A HA 0.206 4.526 4.320 0.000 0.000 0.256 49 A C 1.034 178.534 177.584 -0.141 0.000 1.086 49 A CA 0.003 51.951 52.037 -0.149 0.000 0.763 49 A CB -0.132 18.816 19.000 -0.086 0.000 1.024 49 A HN 0.871 nan 8.150 nan 0.000 0.502 50 E N 1.750 121.888 120.200 -0.105 0.000 2.371 50 E HA -0.063 4.287 4.350 0.000 0.000 0.194 50 E C -0.406 176.165 176.600 -0.049 0.000 1.012 50 E CA 0.620 56.969 56.400 -0.084 0.000 0.860 50 E CB 0.227 29.886 29.700 -0.068 0.000 0.811 50 E HN 0.682 nan 8.360 nan 0.000 0.502 51 D N 0.726 121.102 120.400 -0.040 0.000 2.469 51 D HA 0.166 4.806 4.640 0.000 0.000 0.215 51 D C -0.035 176.258 176.300 -0.012 0.000 1.154 51 D CA 0.155 54.142 54.000 -0.020 0.000 0.832 51 D CB 0.690 41.479 40.800 -0.017 0.000 1.008 51 D HN 0.197 nan 8.370 nan 0.000 0.506 52 E N 0.654 120.844 120.200 -0.016 0.000 2.316 52 E HA 0.473 4.823 4.350 0.000 0.000 0.258 52 E C -0.903 175.707 176.600 0.016 0.000 0.952 52 E CA -0.845 55.554 56.400 -0.001 0.000 0.818 52 E CB 1.764 31.462 29.700 -0.003 0.000 1.260 52 E HN -0.029 nan 8.360 nan 0.000 0.416 53 D N -1.946 118.475 120.400 0.035 0.000 2.615 53 D HA 0.176 4.816 4.640 0.000 0.000 0.267 53 D C -0.751 175.594 176.300 0.074 0.000 1.236 53 D CA -0.798 53.245 54.000 0.071 0.000 0.839 53 D CB 0.986 41.839 40.800 0.088 0.000 1.380 53 D HN 0.243 nan 8.370 nan 0.000 0.433 54 S N -0.683 115.091 115.700 0.123 0.000 2.537 54 S HA 0.317 4.787 4.470 0.000 0.000 0.246 54 S C 0.158 174.787 174.600 0.049 0.000 1.036 54 S CA -0.669 57.595 58.200 0.106 0.000 1.041 54 S CB -0.458 62.839 63.200 0.161 0.000 0.799 54 S HN 0.428 nan 8.310 nan 0.000 0.456 55 V N 2.297 122.176 119.914 -0.058 0.000 2.557 55 V HA 0.389 4.509 4.120 0.000 0.000 0.301 55 V C 1.562 177.571 176.094 -0.142 0.000 1.026 55 V CA 1.550 63.674 62.300 -0.293 0.000 1.137 55 V CB -0.094 31.566 31.823 -0.271 0.000 0.917 55 V HN 0.904 nan 8.190 nan 0.000 0.484 56 G N 3.899 112.621 108.800 -0.130 0.000 2.195 56 G HA2 -0.189 3.771 3.960 0.000 0.000 0.224 56 G HA3 -0.189 3.771 3.960 0.000 0.000 0.224 56 G C 0.224 175.127 174.900 0.005 0.000 0.990 56 G CA -0.006 45.067 45.100 -0.045 0.000 0.639 56 G HN 0.772 nan 8.290 nan 0.000 0.514 57 T N 3.100 117.675 114.554 0.035 0.000 2.770 57 T HA 0.589 4.939 4.350 0.000 0.000 0.283 57 T C -2.349 172.421 174.700 0.116 0.000 0.988 57 T CA -0.945 61.196 62.100 0.068 0.000 0.957 57 T CB 2.457 71.369 68.868 0.074 0.000 0.930 57 T HN 0.080 nan 8.240 nan 0.000 0.443 58 P HA 0.116 nan 4.420 nan 0.000 0.268 58 P C 0.663 178.036 177.300 0.122 0.000 1.208 58 P CA -0.411 62.763 63.100 0.123 0.000 0.777 58 P CB 0.379 32.131 31.700 0.087 0.000 0.875 59 C N 0.386 119.756 119.300 0.116 0.000 2.413 59 C HA -0.134 4.326 4.460 0.000 0.000 0.277 59 C C 2.599 177.661 174.990 0.120 0.000 1.265 59 C CA 1.509 60.580 59.018 0.087 0.000 1.752 59 C CB -1.885 25.761 27.740 -0.157 0.000 1.998 59 C HN 0.706 nan 8.230 nan 0.000 0.489 60 S N 0.952 116.694 115.700 0.069 0.000 2.515 60 S HA -0.125 4.345 4.470 0.000 0.000 0.231 60 S C 1.022 175.629 174.600 0.012 0.000 0.987 60 S CA 1.408 59.621 58.200 0.020 0.000 0.936 60 S CB -0.480 62.700 63.200 -0.034 0.000 0.766 60 S HN 0.518 nan 8.310 nan 0.000 0.528 61 D N 1.130 121.547 120.400 0.028 0.000 2.178 61 D HA 0.043 4.683 4.640 0.000 0.000 0.202 61 D C 1.540 177.829 176.300 -0.018 0.000 0.974 61 D CA 0.820 54.825 54.000 0.009 0.000 0.841 61 D CB -0.273 40.540 40.800 0.022 0.000 0.953 61 D HN 0.523 nan 8.370 nan 0.000 0.478 62 C N -0.790 118.486 119.300 -0.039 0.000 2.700 62 C HA 0.143 4.603 4.460 0.000 0.000 0.297 62 C C 0.699 175.525 174.990 -0.274 0.000 1.293 62 C CA -0.340 58.583 59.018 -0.159 0.000 1.756 62 C CB -0.338 27.281 27.740 -0.202 0.000 2.210 62 C HN 0.285 nan 8.230 nan 0.000 0.553 63 H N 1.450 120.498 119.070 -0.036 0.000 2.685 63 H HA 0.516 5.072 4.556 0.000 0.000 0.286 63 H C 0.456 175.746 175.328 -0.064 0.000 1.102 63 H CA 0.087 56.102 56.048 -0.054 0.000 1.254 63 H CB 0.609 30.321 29.762 -0.084 0.000 1.397 63 H HN 0.392 nan 8.280 nan 0.000 0.473 64 A N 2.640 125.476 122.820 0.028 0.000 2.364 64 A HA -0.007 4.313 4.320 0.000 0.000 0.258 64 A C 1.338 178.929 177.584 0.012 0.000 1.131 64 A CA -0.274 51.764 52.037 0.001 0.000 0.800 64 A CB 0.429 19.425 19.000 -0.007 0.000 1.086 64 A HN 0.573 nan 8.150 nan 0.000 0.508 65 L N -0.503 120.718 121.223 -0.004 0.000 2.217 65 L HA 0.039 4.379 4.340 0.000 0.000 0.211 65 L C 0.911 177.813 176.870 0.053 0.000 1.107 65 L CA 1.486 56.342 54.840 0.027 0.000 0.783 65 L CB -0.737 41.340 42.059 0.030 0.000 0.919 65 L HN 0.576 nan 8.230 nan 0.000 0.442 66 E N -0.141 120.079 120.200 0.034 0.000 2.204 66 E HA 0.148 4.498 4.350 0.000 0.000 0.276 66 E C -0.404 176.211 176.600 0.026 0.000 0.974 66 E CA -0.547 55.871 56.400 0.030 0.000 0.815 66 E CB 1.094 30.805 29.700 0.018 0.000 1.119 66 E HN 0.141 nan 8.360 nan 0.000 0.393 67 Q N 1.541 121.355 119.800 0.024 0.000 2.304 67 Q HA -0.112 4.228 4.340 0.000 0.000 0.301 67 Q C -0.800 175.198 176.000 -0.004 0.000 1.063 67 Q CA 0.694 56.504 55.803 0.013 0.000 0.947 67 Q CB 0.413 29.154 28.738 0.004 0.000 1.201 67 Q HN 0.262 nan 8.270 nan 0.000 0.389 68 D N 3.329 123.719 120.400 -0.017 0.000 2.408 68 D HA 0.427 5.067 4.640 0.000 0.000 0.261 68 D C 0.228 176.498 176.300 -0.051 0.000 1.190 68 D CA 0.838 54.818 54.000 -0.034 0.000 0.910 68 D CB 0.237 41.013 40.800 -0.041 0.000 1.097 68 D HN 0.790 nan 8.370 nan 0.000 0.522 69 G N 4.295 113.068 108.800 -0.046 0.000 2.527 69 G HA2 -0.281 3.679 3.960 0.000 0.000 0.262 69 G HA3 -0.281 3.679 3.960 0.000 0.000 0.262 69 G C 0.518 175.376 174.900 -0.071 0.000 1.153 69 G CA 0.344 45.409 45.100 -0.058 0.000 0.954 69 G HN 0.571 nan 8.290 nan 0.000 0.552 70 D N 0.658 120.997 120.400 -0.102 0.000 2.363 70 D HA 0.236 4.876 4.640 0.000 0.000 0.214 70 D C 0.905 177.116 176.300 -0.149 0.000 1.093 70 D CA 0.953 54.878 54.000 -0.125 0.000 0.837 70 D CB -0.419 40.288 40.800 -0.154 0.000 0.948 70 D HN 0.470 nan 8.370 nan 0.000 0.507 71 T N 4.014 118.491 114.554 -0.129 0.000 2.752 71 T HA 0.236 4.586 4.350 0.000 0.000 0.295 71 T C -2.380 172.329 174.700 0.016 0.000 0.923 71 T CA -1.012 61.033 62.100 -0.092 0.000 1.112 71 T CB 1.232 70.020 68.868 -0.133 0.000 0.884 71 T HN 0.138 nan 8.240 nan 0.000 0.525 72 P HA 0.158 nan 4.420 nan 0.000 0.269 72 P C 0.733 178.104 177.300 0.119 0.000 1.209 72 P CA -0.267 62.867 63.100 0.056 0.000 0.776 72 P CB 0.460 32.152 31.700 -0.013 0.000 0.876 73 G N 1.567 110.403 108.800 0.060 0.000 2.732 73 G HA2 0.001 3.961 3.960 0.000 0.000 0.244 73 G HA3 0.001 3.961 3.960 0.000 0.000 0.244 73 G C 0.923 175.853 174.900 0.049 0.000 1.226 73 G CA -0.408 44.735 45.100 0.071 0.000 0.860 73 G HN 0.516 nan 8.290 nan 0.000 0.583 74 L N -0.415 120.851 121.223 0.072 0.000 2.093 74 L HA -0.056 4.284 4.340 0.000 0.000 0.208 74 L C 2.878 179.885 176.870 0.228 0.000 1.085 74 L CA 2.306 57.179 54.840 0.056 0.000 0.755 74 L CB -0.637 41.399 42.059 -0.039 0.000 0.904 74 L HN 0.817 nan 8.230 nan 0.000 0.435 75 Q N -0.835 119.157 119.800 0.321 0.000 2.050 75 Q HA -0.237 4.103 4.340 0.000 0.000 0.202 75 Q C 1.661 177.604 176.000 -0.096 0.000 0.980 75 Q CA 2.077 57.966 55.803 0.142 0.000 0.840 75 Q CB -0.056 28.705 28.738 0.039 0.000 0.898 75 Q HN 0.527 nan 8.270 nan 0.000 0.424 76 D N 0.068 120.457 120.400 -0.019 0.000 2.144 76 D HA -0.105 4.535 4.640 0.000 0.000 0.200 76 D C 1.733 178.003 176.300 -0.050 0.000 0.978 76 D CA 1.164 55.162 54.000 -0.004 0.000 0.833 76 D CB -0.248 40.559 40.800 0.012 0.000 0.961 76 D HN 0.399 nan 8.370 nan 0.000 0.470 77 A N 0.368 123.093 122.820 -0.157 0.000 1.873 77 A HA -0.242 4.078 4.320 0.000 0.000 0.218 77 A C 2.128 179.548 177.584 -0.274 0.000 1.193 77 A CA 1.378 53.202 52.037 -0.354 0.000 0.629 77 A CB -1.267 17.226 19.000 -0.845 0.000 0.826 77 A HN 0.290 nan 8.150 nan 0.000 0.447 78 Y N -0.715 119.491 120.300 -0.157 0.000 2.145 78 Y HA -0.267 4.283 4.550 0.000 0.000 0.286 78 Y C 2.533 178.440 175.900 0.012 0.000 1.145 78 Y CA 2.007 60.038 58.100 -0.115 0.000 1.148 78 Y CB -0.577 37.825 38.460 -0.098 0.000 0.981 78 Y HN 0.516 nan 8.280 nan 0.000 0.507 79 H N -0.811 118.382 119.070 0.204 0.000 2.353 79 H HA -0.195 4.361 4.556 0.000 0.000 0.300 79 H C 2.084 177.456 175.328 0.073 0.000 1.090 79 H CA 1.258 57.438 56.048 0.220 0.000 1.327 79 H CB -0.036 29.875 29.762 0.248 0.000 1.383 79 H HN 0.453 nan 8.280 nan 0.000 0.508 80 Q N 0.125 119.988 119.800 0.105 0.000 2.172 80 Q HA -0.173 4.167 4.340 0.000 0.000 0.200 80 Q C 2.252 178.247 176.000 -0.007 0.000 0.964 80 Q CA 1.078 56.880 55.803 -0.001 0.000 0.855 80 Q CB 0.136 28.859 28.738 -0.024 0.000 0.918 80 Q HN 0.337 nan 8.270 nan 0.000 0.444 81 Q N 0.046 119.833 119.800 -0.021 0.000 1.969 81 Q HA -0.109 4.231 4.340 0.000 0.000 0.198 81 Q C 2.066 178.027 176.000 -0.065 0.000 0.978 81 Q CA 1.841 57.610 55.803 -0.056 0.000 0.830 81 Q CB -0.359 28.295 28.738 -0.139 0.000 0.896 81 Q HN 0.397 nan 8.270 nan 0.000 0.431 82 C N -0.876 118.389 119.300 -0.058 0.000 2.489 82 C HA -0.049 4.411 4.460 0.000 0.000 0.279 82 C C 2.237 177.058 174.990 -0.282 0.000 1.266 82 C CA 0.359 59.261 59.018 -0.193 0.000 1.707 82 C CB -1.479 26.192 27.740 -0.116 0.000 2.059 82 C HN 0.780 nan 8.230 nan 0.000 0.481 83 W N 2.269 123.451 121.300 -0.197 0.000 2.518 83 W HA 0.173 4.833 4.660 0.000 0.000 0.273 83 W C 2.156 178.638 176.519 -0.062 0.000 1.247 83 W CA 0.890 58.172 57.345 -0.104 0.000 1.288 83 W CB -1.100 28.346 29.460 -0.025 0.000 1.107 83 W HN 0.324 nan 8.180 nan 0.000 0.586 84 G N 0.366 109.183 108.800 0.029 0.000 2.446 84 G HA2 -0.391 3.569 3.960 0.000 0.000 0.217 84 G HA3 -0.391 3.569 3.960 0.000 0.000 0.217 84 G C 1.704 176.618 174.900 0.023 0.000 1.168 84 G CA 1.670 46.754 45.100 -0.026 0.000 0.771 84 G HN 0.383 nan 8.290 nan 0.000 0.551 85 C N 0.236 119.534 119.300 -0.003 0.000 2.425 85 C HA 0.009 4.469 4.460 0.000 0.000 0.277 85 C C 2.591 177.672 174.990 0.152 0.000 1.280 85 C CA 1.335 60.380 59.018 0.046 0.000 1.744 85 C CB -1.356 26.406 27.740 0.036 0.000 1.989 85 C HN 0.640 nan 8.230 nan 0.000 0.491 86 H N -0.414 118.749 119.070 0.156 0.000 2.389 86 H HA -0.127 4.429 4.556 0.000 0.000 0.299 86 H C 2.356 177.768 175.328 0.139 0.000 1.081 86 H CA 1.631 57.769 56.048 0.150 0.000 1.345 86 H CB -0.047 29.822 29.762 0.179 0.000 1.393 86 H HN 0.624 nan 8.280 nan 0.000 0.520 87 E N 1.164 121.538 120.200 0.289 0.000 2.072 87 E HA -0.162 4.188 4.350 0.000 0.000 0.190 87 E C 2.275 178.944 176.600 0.115 0.000 0.982 87 E CA 0.524 57.038 56.400 0.189 0.000 0.803 87 E CB 0.175 29.958 29.700 0.138 0.000 0.755 87 E HN 0.238 nan 8.360 nan 0.000 0.453 88 K N 0.541 120.997 120.400 0.094 0.000 2.147 88 K HA -0.194 4.126 4.320 0.000 0.000 0.205 88 K C 1.633 178.277 176.600 0.073 0.000 1.049 88 K CA 1.470 57.798 56.287 0.067 0.000 0.936 88 K CB 0.049 32.581 32.500 0.053 0.000 0.722 88 K HN 0.236 nan 8.250 nan 0.000 0.446 89 Q N -0.997 118.860 119.800 0.096 0.000 2.356 89 Q HA 0.156 4.496 4.340 0.000 0.000 0.205 89 Q C 0.403 176.445 176.000 0.069 0.000 0.901 89 Q CA 0.476 56.326 55.803 0.078 0.000 0.938 89 Q CB 0.580 29.371 28.738 0.088 0.000 1.081 89 Q HN 0.438 nan 8.270 nan 0.000 0.517 90 A N 1.165 124.036 122.820 0.085 0.000 2.925 90 A HA -0.238 4.082 4.320 0.000 0.000 0.265 90 A C -0.247 177.366 177.584 0.048 0.000 1.419 90 A CA 1.226 53.303 52.037 0.067 0.000 0.807 90 A CB -1.742 17.285 19.000 0.046 0.000 1.043 90 A HN 0.268 nan 8.150 nan 0.000 0.600 91 K N -1.382 119.053 120.400 0.057 0.000 2.482 91 K HA 0.668 4.988 4.320 0.000 0.000 0.257 91 K C 0.283 176.834 176.600 -0.082 0.000 0.969 91 K CA -0.173 56.112 56.287 -0.003 0.000 0.842 91 K CB 2.113 34.612 32.500 -0.001 0.000 1.359 91 K HN 1.951 nan 8.250 nan 0.000 0.441 92 G N 1.538 110.211 108.800 -0.211 0.000 2.707 92 G HA2 -0.122 3.838 3.960 0.000 0.000 0.686 92 G HA3 -0.122 3.838 3.960 0.000 0.000 0.686 92 G C -2.963 171.692 174.900 -0.408 0.000 1.315 92 G CA -1.251 43.505 45.100 -0.574 0.000 0.832 92 G HN 0.362 nan 8.290 nan 0.000 0.573 93 P HA 0.407 nan 4.420 nan 0.000 0.271 93 P C 0.823 178.049 177.300 -0.123 0.000 1.218 93 P CA 0.615 63.601 63.100 -0.189 0.000 0.780 93 P CB 1.191 32.803 31.700 -0.147 0.000 0.901 94 V N -1.835 117.973 119.914 -0.177 0.000 3.372 94 V HA 0.328 4.448 4.120 0.000 0.000 0.304 94 V C 0.434 176.262 176.094 -0.444 0.000 1.530 94 V CA 0.014 62.135 62.300 -0.298 0.000 1.080 94 V CB -0.659 31.202 31.823 0.062 0.000 0.929 94 V HN 0.272 nan 8.190 nan 0.000 0.455 95 M N -0.090 119.308 119.600 -0.337 0.000 2.478 95 M HA 0.362 4.842 4.480 0.000 0.000 0.327 95 M C 1.180 177.268 176.300 -0.354 0.000 1.187 95 M CA -0.452 54.664 55.300 -0.308 0.000 1.022 95 M CB 1.871 34.378 32.600 -0.154 0.000 1.629 95 M HN 0.263 nan 8.290 nan 0.000 0.461 96 C N 0.523 119.652 119.300 -0.286 0.000 2.413 96 C HA -0.088 4.372 4.460 0.000 0.000 0.277 96 C C 2.172 177.137 174.990 -0.041 0.000 1.265 96 C CA 1.188 60.113 59.018 -0.156 0.000 1.752 96 C CB -1.537 26.154 27.740 -0.081 0.000 1.998 96 C HN 1.090 nan 8.230 nan 0.000 0.489 97 G N -0.171 108.592 108.800 -0.062 0.000 2.985 97 G HA2 0.037 3.997 3.960 0.000 0.000 0.209 97 G HA3 0.037 3.997 3.960 0.000 0.000 0.209 97 G C 1.374 176.250 174.900 -0.039 0.000 1.165 97 G CA 0.004 45.091 45.100 -0.022 0.000 0.776 97 G HN 0.691 nan 8.290 nan 0.000 0.541 98 E N -0.755 119.394 120.200 -0.084 0.000 2.442 98 E HA 0.051 4.401 4.350 0.000 0.000 0.195 98 E C 1.676 178.219 176.600 -0.095 0.000 1.030 98 E CA 0.010 56.359 56.400 -0.085 0.000 0.869 98 E CB 0.238 29.875 29.700 -0.105 0.000 0.857 98 E HN 0.421 nan 8.360 nan 0.000 0.505 99 C N -0.138 119.075 119.300 -0.144 0.000 2.487 99 C HA 0.083 4.543 4.460 0.000 0.000 0.311 99 C C 1.145 176.013 174.990 -0.203 0.000 1.367 99 C CA -0.178 58.719 59.018 -0.201 0.000 1.865 99 C CB -0.299 27.223 27.740 -0.364 0.000 2.277 99 C HN 0.385 nan 8.230 nan 0.000 0.521 100 H N 1.530 120.572 119.070 -0.047 0.000 2.855 100 H HA 0.299 4.855 4.556 0.000 0.000 0.238 100 H C -0.312 175.003 175.328 -0.022 0.000 1.847 100 H CA 0.309 56.337 56.048 -0.033 0.000 1.368 100 H CB -0.222 29.506 29.762 -0.056 0.000 1.758 100 H HN 0.174 nan 8.280 nan 0.000 0.546 101 V N 2.808 122.771 119.914 0.082 0.000 2.461 101 V HA 0.038 4.158 4.120 0.000 0.000 0.275 101 V C 0.853 176.975 176.094 0.048 0.000 1.047 101 V CA -0.537 61.793 62.300 0.051 0.000 0.955 101 V CB 1.410 33.260 31.823 0.044 0.000 0.988 101 V HN 0.390 nan 8.190 nan 0.000 0.471 102 K N 6.370 126.787 120.400 0.028 0.000 2.273 102 K HA 0.327 4.647 4.320 0.000 0.000 0.287 102 K C -0.259 176.349 176.600 0.014 0.000 1.089 102 K CA -0.057 56.240 56.287 0.015 0.000 0.909 102 K CB 0.475 32.977 32.500 0.005 0.000 1.123 102 K HN 0.951 nan 8.250 nan 0.000 0.473 103 N N 0.000 118.709 118.700 0.016 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.060 53.050 0.017 0.000 0.885 103 N CB 0.000 38.505 38.487 0.029 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667