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 2jee_1_D DATA FIRST_RESID 3 DATA SEQUENCE MSLEVFEKLE AKVQQAIDTI TLLQMEIEEL KEKNNSLSQE VQNAQHQREE DATA SEQUENCE LERENNHLKE QQNGWQERLQ ALLGRMEEV 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.307 176.300 0.012 0.000 1.140 3 M CA 0.000 55.322 55.300 0.036 0.000 0.988 3 M CB 0.000 32.649 32.600 0.082 0.000 1.302 4 S N 2.714 118.430 115.700 0.027 0.000 2.584 4 S HA 0.226 4.696 4.470 0.000 0.000 0.270 4 S C 0.878 175.499 174.600 0.035 0.000 1.346 4 S CA -0.721 57.488 58.200 0.014 0.000 1.018 4 S CB 1.121 64.335 63.200 0.022 0.000 0.899 4 S HN 0.873 nan 8.310 nan 0.000 0.542 5 L N 0.262 121.489 121.223 0.005 0.000 2.651 5 L HA -0.068 4.272 4.340 0.000 0.000 0.236 5 L C 2.369 179.308 176.870 0.116 0.000 1.173 5 L CA 1.132 55.995 54.840 0.038 0.000 0.843 5 L CB -0.259 41.801 42.059 0.003 0.000 0.964 5 L HN 0.787 nan 8.230 nan 0.000 0.454 6 E N -1.029 119.227 120.200 0.092 0.000 2.110 6 E HA -0.057 4.293 4.350 0.000 0.000 0.193 6 E C 2.122 178.774 176.600 0.088 0.000 0.950 6 E CA 1.026 57.472 56.400 0.077 0.000 0.840 6 E CB 0.071 29.798 29.700 0.045 0.000 0.809 6 E HN 0.285 nan 8.360 nan 0.000 0.465 7 V N 1.874 121.844 119.914 0.094 0.000 2.255 7 V HA -0.263 3.857 4.120 0.000 0.000 0.247 7 V C 2.348 178.511 176.094 0.117 0.000 1.051 7 V CA 2.067 64.420 62.300 0.088 0.000 1.018 7 V CB -0.811 31.064 31.823 0.087 0.000 0.641 7 V HN 0.188 nan 8.190 nan 0.000 0.445 8 F N 1.122 121.072 119.950 -0.000 0.000 2.063 8 F HA -0.255 4.272 4.527 0.000 0.000 0.298 8 F C 2.554 178.354 175.800 -0.000 0.000 1.109 8 F CA 2.396 60.396 58.000 -0.000 0.000 1.212 8 F CB -0.293 38.707 39.000 -0.000 0.000 0.973 8 F HN 0.199 nan 8.300 nan 0.000 0.480 9 E N -0.483 119.795 120.200 0.130 0.000 2.208 9 E HA -0.193 4.157 4.350 0.000 0.000 0.193 9 E C 2.104 178.682 176.600 -0.037 0.000 0.988 9 E CA 0.652 57.067 56.400 0.025 0.000 0.828 9 E CB -0.151 29.611 29.700 0.103 0.000 0.763 9 E HN 0.426 nan 8.360 nan 0.000 0.478 10 K N 0.460 120.850 120.400 -0.017 0.000 2.288 10 K HA -0.009 4.311 4.320 0.000 0.000 0.201 10 K C 1.981 178.545 176.600 -0.060 0.000 1.048 10 K CA 0.255 56.527 56.287 -0.026 0.000 0.956 10 K CB 0.247 32.745 32.500 -0.003 0.000 0.746 10 K HN 0.095 nan 8.250 nan 0.000 0.461 11 L N 0.215 121.374 121.223 -0.107 0.000 2.130 11 L HA -0.086 4.254 4.340 0.000 0.000 0.200 11 L C 2.423 179.179 176.870 -0.190 0.000 1.075 11 L CA 0.920 55.673 54.840 -0.145 0.000 0.768 11 L CB -0.305 41.648 42.059 -0.177 0.000 0.933 11 L HN 0.244 nan 8.230 nan 0.000 0.451 12 E N 0.568 120.584 120.200 -0.306 0.000 2.233 12 E HA -0.288 4.062 4.350 0.000 0.000 0.199 12 E C 1.869 178.383 176.600 -0.143 0.000 1.004 12 E CA 1.435 57.669 56.400 -0.277 0.000 0.819 12 E CB 0.078 29.558 29.700 -0.366 0.000 0.738 12 E HN 0.494 nan 8.360 nan 0.000 0.478 13 A N 0.594 123.348 122.820 -0.109 0.000 2.021 13 A HA -0.024 4.296 4.320 0.000 0.000 0.216 13 A C 1.966 179.517 177.584 -0.055 0.000 1.163 13 A CA 0.863 52.861 52.037 -0.064 0.000 0.676 13 A CB -0.056 18.917 19.000 -0.045 0.000 0.818 13 A HN 0.110 nan 8.150 nan 0.000 0.453 14 K N -0.389 119.974 120.400 -0.062 0.000 2.228 14 K HA 0.032 4.352 4.320 0.000 0.000 0.202 14 K C 1.766 178.336 176.600 -0.049 0.000 1.051 14 K CA 0.928 57.186 56.287 -0.048 0.000 0.960 14 K CB -0.101 32.372 32.500 -0.045 0.000 0.743 14 K HN 0.276 nan 8.250 nan 0.000 0.458 15 V N 1.219 121.094 119.914 -0.065 0.000 2.295 15 V HA -0.262 3.858 4.120 0.000 0.000 0.246 15 V C 2.325 178.392 176.094 -0.045 0.000 1.049 15 V CA 1.657 63.922 62.300 -0.058 0.000 1.024 15 V CB -0.379 31.398 31.823 -0.077 0.000 0.648 15 V HN 0.289 nan 8.190 nan 0.000 0.447 16 Q N 0.126 119.897 119.800 -0.047 0.000 2.012 16 Q HA -0.299 4.041 4.340 0.000 0.000 0.211 16 Q C 2.293 178.278 176.000 -0.026 0.000 1.009 16 Q CA 2.358 58.140 55.803 -0.034 0.000 0.866 16 Q CB -0.614 28.104 28.738 -0.033 0.000 0.945 16 Q HN 0.650 nan 8.270 nan 0.000 0.414 17 Q N -1.467 118.318 119.800 -0.026 0.000 2.124 17 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 17 Q C 1.847 177.836 176.000 -0.019 0.000 0.977 17 Q CA 1.268 57.059 55.803 -0.020 0.000 0.850 17 Q CB -0.152 28.573 28.738 -0.021 0.000 0.901 17 Q HN 0.471 nan 8.270 nan 0.000 0.429 18 A N 0.675 123.482 122.820 -0.021 0.000 1.877 18 A HA -0.193 4.127 4.320 0.000 0.000 0.216 18 A C 1.936 179.510 177.584 -0.017 0.000 1.186 18 A CA 1.190 53.216 52.037 -0.019 0.000 0.620 18 A CB -0.621 18.366 19.000 -0.021 0.000 0.822 18 A HN 0.406 nan 8.150 nan 0.000 0.443 19 I N -0.054 120.505 120.570 -0.019 0.000 2.454 19 I HA -0.201 3.969 4.170 0.000 0.000 0.254 19 I C 0.990 177.099 176.117 -0.013 0.000 1.156 19 I CA 1.195 62.485 61.300 -0.015 0.000 1.433 19 I CB -0.156 37.834 38.000 -0.017 0.000 1.082 19 I HN 0.212 nan 8.210 nan 0.000 0.432 20 D N -0.333 120.059 120.400 -0.013 0.000 2.378 20 D HA -0.067 4.573 4.640 0.000 0.000 0.227 20 D C 1.628 177.922 176.300 -0.009 0.000 1.012 20 D CA 0.878 54.872 54.000 -0.011 0.000 0.905 20 D CB 0.185 40.978 40.800 -0.011 0.000 0.895 20 D HN 0.314 nan 8.370 nan 0.000 0.532 21 T N -0.849 113.699 114.554 -0.009 0.000 3.177 21 T HA 0.074 4.424 4.350 0.000 0.000 0.262 21 T C 1.881 176.576 174.700 -0.007 0.000 0.959 21 T CA -0.384 61.711 62.100 -0.008 0.000 0.996 21 T CB 0.725 69.587 68.868 -0.009 0.000 1.185 21 T HN -0.076 nan 8.240 nan 0.000 0.486 22 I N 2.963 123.528 120.570 -0.008 0.000 2.181 22 I HA -0.287 3.883 4.170 0.000 0.000 0.240 22 I C 2.173 178.286 176.117 -0.006 0.000 1.006 22 I CA 1.857 63.153 61.300 -0.007 0.000 1.284 22 I CB -2.567 35.429 38.000 -0.008 0.000 0.990 22 I HN 0.299 nan 8.210 nan 0.000 0.408 23 T N 2.134 116.684 114.554 -0.007 0.000 5.018 23 T HA -0.228 4.122 4.350 0.000 0.000 0.169 23 T C 1.774 176.471 174.700 -0.005 0.000 1.281 23 T CA 1.438 63.534 62.100 -0.006 0.000 1.255 23 T CB -0.927 67.937 68.868 -0.006 0.000 0.839 23 T HN 0.367 nan 8.240 nan 0.000 0.289 24 L N 0.381 121.601 121.223 -0.005 0.000 2.500 24 L HA -0.343 3.997 4.340 0.000 0.000 0.237 24 L C 2.364 179.232 176.870 -0.004 0.000 1.254 24 L CA 2.403 57.240 54.840 -0.005 0.000 0.793 24 L CB -1.108 40.947 42.059 -0.005 0.000 1.065 24 L HN 0.540 nan 8.230 nan 0.000 0.408 25 L N -1.791 119.429 121.223 -0.005 0.000 2.021 25 L HA -0.316 4.024 4.340 0.000 0.000 0.215 25 L C 2.591 179.458 176.870 -0.004 0.000 1.074 25 L CA 2.049 56.887 54.840 -0.004 0.000 0.760 25 L CB -0.671 41.385 42.059 -0.004 0.000 0.889 25 L HN 0.600 nan 8.230 nan 0.000 0.433 26 Q N -0.213 119.585 119.800 -0.004 0.000 2.170 26 Q HA -0.206 4.134 4.340 0.000 0.000 0.203 26 Q C 2.197 178.195 176.000 -0.003 0.000 0.976 26 Q CA 1.635 57.436 55.803 -0.003 0.000 0.858 26 Q CB -0.117 28.619 28.738 -0.004 0.000 0.907 26 Q HN 0.401 nan 8.270 nan 0.000 0.433 27 M N -0.284 119.314 119.600 -0.003 0.000 2.067 27 M HA -0.193 4.287 4.480 0.000 0.000 0.260 27 M C 1.898 178.196 176.300 -0.003 0.000 1.069 27 M CA 1.976 57.275 55.300 -0.003 0.000 1.117 27 M CB -0.185 32.413 32.600 -0.003 0.000 1.334 27 M HN 0.261 nan 8.290 nan 0.000 0.407 28 E N 0.261 120.460 120.200 -0.003 0.000 2.130 28 E HA -0.230 4.120 4.350 0.000 0.000 0.196 28 E C 1.887 178.486 176.600 -0.002 0.000 0.998 28 E CA 1.295 57.693 56.400 -0.002 0.000 0.806 28 E CB -0.204 29.495 29.700 -0.003 0.000 0.738 28 E HN 0.491 nan 8.360 nan 0.000 0.459 29 I N 0.977 121.545 120.570 -0.002 0.000 2.099 29 I HA -0.254 3.916 4.170 0.000 0.000 0.239 29 I C 2.451 178.566 176.117 -0.002 0.000 1.066 29 I CA 1.361 62.660 61.300 -0.002 0.000 1.324 29 I CB -0.833 37.166 38.000 -0.002 0.000 1.037 29 I HN 0.095 nan 8.210 nan 0.000 0.401 30 E N 1.251 121.450 120.200 -0.002 0.000 2.147 30 E HA -0.243 4.107 4.350 0.000 0.000 0.199 30 E C 2.028 178.627 176.600 -0.002 0.000 1.005 30 E CA 1.581 57.980 56.400 -0.002 0.000 0.810 30 E CB -0.143 29.555 29.700 -0.002 0.000 0.736 30 E HN 0.494 nan 8.360 nan 0.000 0.460 31 E N -0.511 119.687 120.200 -0.002 0.000 2.106 31 E HA -0.120 4.230 4.350 0.000 0.000 0.192 31 E C 2.096 178.695 176.600 -0.001 0.000 0.984 31 E CA 0.905 57.304 56.400 -0.002 0.000 0.806 31 E CB -0.076 29.623 29.700 -0.002 0.000 0.750 31 E HN 0.295 nan 8.360 nan 0.000 0.458 32 L N 0.686 121.908 121.223 -0.001 0.000 2.131 32 L HA -0.055 4.285 4.340 0.000 0.000 0.206 32 L C 2.492 179.362 176.870 -0.001 0.000 1.087 32 L CA 0.843 55.682 54.840 -0.001 0.000 0.767 32 L CB -0.394 41.665 42.059 -0.001 0.000 0.917 32 L HN 0.030 nan 8.230 nan 0.000 0.441 33 K N 0.349 120.748 120.400 -0.001 0.000 2.281 33 K HA -0.232 4.088 4.320 0.000 0.000 0.203 33 K C 1.977 178.576 176.600 -0.001 0.000 1.046 33 K CA 1.438 57.724 56.287 -0.001 0.000 0.938 33 K CB 0.174 32.673 32.500 -0.002 0.000 0.737 33 K HN 0.306 nan 8.250 nan 0.000 0.458 34 E N -0.506 119.694 120.200 -0.001 0.000 2.206 34 E HA -0.095 4.255 4.350 0.000 0.000 0.195 34 E C 1.641 178.240 176.600 -0.001 0.000 0.935 34 E CA 0.254 56.653 56.400 -0.001 0.000 0.875 34 E CB 0.188 29.887 29.700 -0.002 0.000 0.841 34 E HN 0.006 nan 8.360 nan 0.000 0.477 35 K N 1.332 121.731 120.400 -0.001 0.000 2.209 35 K HA -0.169 4.151 4.320 0.000 0.000 0.204 35 K C 1.488 178.088 176.600 -0.000 0.000 1.048 35 K CA 1.821 58.108 56.287 -0.000 0.000 0.940 35 K CB -0.241 32.259 32.500 -0.000 0.000 0.729 35 K HN 0.093 nan 8.250 nan 0.000 0.451 36 N N -0.644 118.055 118.700 -0.000 0.000 2.290 36 N HA -0.073 4.667 4.740 0.000 0.000 0.179 36 N C 1.575 177.085 175.510 -0.000 0.000 1.016 36 N CA 0.999 54.049 53.050 0.000 0.000 0.871 36 N CB -0.123 38.364 38.487 -0.000 0.000 0.987 36 N HN 0.274 nan 8.380 nan 0.000 0.431 37 N N -0.529 118.171 118.700 -0.001 0.000 2.289 37 N HA -0.134 4.606 4.740 0.000 0.000 0.184 37 N C 1.617 177.127 175.510 -0.001 0.000 1.016 37 N CA 1.051 54.101 53.050 -0.001 0.000 0.872 37 N CB -0.047 38.439 38.487 -0.002 0.000 0.973 37 N HN 0.256 nan 8.380 nan 0.000 0.433 38 S N 0.014 115.714 115.700 -0.001 0.000 2.368 38 S HA -0.018 4.452 4.470 0.000 0.000 0.224 38 S C 1.765 176.365 174.600 0.001 0.000 1.029 38 S CA 0.738 58.938 58.200 -0.000 0.000 0.988 38 S CB -0.273 62.927 63.200 0.000 0.000 0.838 38 S HN 0.289 nan 8.310 nan 0.000 0.462 39 L N 1.238 122.462 121.223 0.002 0.000 2.156 39 L HA 0.016 4.356 4.340 0.000 0.000 0.208 39 L C 2.962 179.834 176.870 0.004 0.000 1.095 39 L CA 1.110 55.952 54.840 0.003 0.000 0.770 39 L CB -0.748 41.313 42.059 0.003 0.000 0.914 39 L HN 0.432 nan 8.230 nan 0.000 0.439 40 S N 0.144 115.846 115.700 0.002 0.000 2.359 40 S HA -0.302 4.168 4.470 0.000 0.000 0.224 40 S C 2.013 176.615 174.600 0.003 0.000 1.035 40 S CA 1.940 60.141 58.200 0.003 0.000 1.018 40 S CB -0.122 63.079 63.200 0.001 0.000 0.876 40 S HN 0.431 nan 8.310 nan 0.000 0.448 41 Q N 1.337 121.137 119.800 0.001 0.000 2.135 41 Q HA -0.101 4.239 4.340 0.000 0.000 0.204 41 Q C 1.988 177.991 176.000 0.005 0.000 0.981 41 Q CA 2.388 58.191 55.803 0.000 0.000 0.856 41 Q CB -0.626 28.111 28.738 -0.002 0.000 0.902 41 Q HN 0.797 nan 8.270 nan 0.000 0.425 42 E N -1.074 119.130 120.200 0.007 0.000 2.047 42 E HA -0.123 4.227 4.350 0.000 0.000 0.191 42 E C 1.677 178.286 176.600 0.015 0.000 0.987 42 E CA 1.224 57.631 56.400 0.011 0.000 0.799 42 E CB -0.014 29.691 29.700 0.008 0.000 0.752 42 E HN 0.272 nan 8.360 nan 0.000 0.449 43 V N 1.079 121.000 119.914 0.013 0.000 3.186 43 V HA -0.205 3.915 4.120 0.000 0.000 0.270 43 V C 2.196 178.303 176.094 0.023 0.000 1.149 43 V CA 1.897 64.206 62.300 0.016 0.000 1.160 43 V CB -0.273 31.557 31.823 0.012 0.000 0.758 43 V HN 0.334 nan 8.190 nan 0.000 0.516 44 Q N -0.363 119.450 119.800 0.023 0.000 2.259 44 Q HA -0.038 4.302 4.340 0.000 0.000 0.201 44 Q C 1.894 177.928 176.000 0.058 0.000 0.938 44 Q CA 1.251 57.073 55.803 0.030 0.000 0.872 44 Q CB 0.061 28.805 28.738 0.010 0.000 0.971 44 Q HN 0.590 nan 8.270 nan 0.000 0.494 45 N N -0.120 118.609 118.700 0.049 0.000 2.409 45 N HA 0.034 4.774 4.740 0.000 0.000 0.179 45 N C 1.161 176.715 175.510 0.074 0.000 1.032 45 N CA 0.990 54.085 53.050 0.076 0.000 0.898 45 N CB 0.038 38.555 38.487 0.050 0.000 0.971 45 N HN 0.365 nan 8.380 nan 0.000 0.441 46 A N -0.150 122.698 122.820 0.047 0.000 1.929 46 A HA -0.072 4.248 4.320 0.000 0.000 0.216 46 A C 2.113 179.717 177.584 0.034 0.000 1.176 46 A CA 1.063 53.120 52.037 0.033 0.000 0.628 46 A CB -0.266 18.747 19.000 0.021 0.000 0.816 46 A HN 0.123 nan 8.150 nan 0.000 0.444 47 Q N -0.995 118.834 119.800 0.049 0.000 2.062 47 Q HA -0.092 4.248 4.340 0.000 0.000 0.196 47 Q C 1.863 177.900 176.000 0.060 0.000 0.967 47 Q CA 1.881 57.711 55.803 0.046 0.000 0.832 47 Q CB -0.498 28.268 28.738 0.047 0.000 0.899 47 Q HN 0.849 nan 8.270 nan 0.000 0.442 48 H N -0.496 118.575 119.070 0.001 0.000 2.489 48 H HA -0.019 4.537 4.556 0.000 0.000 0.293 48 H C 1.758 177.086 175.328 0.001 0.000 1.066 48 H CA 1.694 57.743 56.048 0.001 0.000 1.305 48 H CB 0.332 30.094 29.762 -0.000 0.000 1.386 48 H HN 0.267 nan 8.280 nan 0.000 0.551 49 Q N -0.531 119.244 119.800 -0.041 0.000 2.259 49 Q HA 0.016 4.356 4.340 0.000 0.000 0.201 49 Q C 2.317 178.272 176.000 -0.075 0.000 0.938 49 Q CA 0.214 55.968 55.803 -0.082 0.000 0.872 49 Q CB 0.221 28.953 28.738 -0.010 0.000 0.971 49 Q HN 0.373 nan 8.270 nan 0.000 0.494 50 R N 0.424 120.901 120.500 -0.039 0.000 2.075 50 R HA -0.110 4.230 4.340 0.000 0.000 0.232 50 R C 1.752 178.028 176.300 -0.039 0.000 1.126 50 R CA 1.345 57.428 56.100 -0.028 0.000 0.963 50 R CB 0.049 30.343 30.300 -0.010 0.000 0.858 50 R HN 0.227 nan 8.270 nan 0.000 0.435 51 E N -0.139 120.031 120.200 -0.050 0.000 2.516 51 E HA -0.166 4.185 4.350 0.000 0.000 0.199 51 E C 1.094 177.646 176.600 -0.081 0.000 1.069 51 E CA 0.593 56.963 56.400 -0.050 0.000 0.876 51 E CB 0.293 29.971 29.700 -0.037 0.000 0.843 51 E HN 0.307 nan 8.360 nan 0.000 0.530 52 E N -0.625 119.506 120.200 -0.115 0.000 2.490 52 E HA 0.049 4.399 4.350 0.000 0.000 0.209 52 E C 1.638 178.193 176.600 -0.075 0.000 0.971 52 E CA -0.168 56.154 56.400 -0.131 0.000 0.988 52 E CB 0.484 30.044 29.700 -0.233 0.000 1.029 52 E HN 0.222 nan 8.360 nan 0.000 0.496 53 L N 0.716 121.907 121.223 -0.054 0.000 2.062 53 L HA -0.014 4.326 4.340 0.000 0.000 0.202 53 L C 2.183 179.045 176.870 -0.013 0.000 1.079 53 L CA 0.845 55.669 54.840 -0.027 0.000 0.755 53 L CB -0.483 41.564 42.059 -0.021 0.000 0.913 53 L HN 0.133 nan 8.230 nan 0.000 0.445 54 E N -0.001 120.191 120.200 -0.013 0.000 2.312 54 E HA -0.335 4.016 4.350 0.000 0.000 0.209 54 E C 2.199 178.802 176.600 0.005 0.000 1.047 54 E CA 1.588 57.986 56.400 -0.003 0.000 0.840 54 E CB -0.070 29.626 29.700 -0.006 0.000 0.738 54 E HN 0.307 nan 8.360 nan 0.000 0.478 55 R N 0.221 120.720 120.500 -0.002 0.000 2.075 55 R HA -0.100 4.240 4.340 0.000 0.000 0.220 55 R C 2.231 178.554 176.300 0.039 0.000 1.118 55 R CA 1.099 57.206 56.100 0.011 0.000 0.986 55 R CB 0.063 30.357 30.300 -0.009 0.000 0.884 55 R HN -0.067 nan 8.270 nan 0.000 0.439 56 E N 0.901 121.114 120.200 0.023 0.000 2.110 56 E HA -0.210 4.140 4.350 0.000 0.000 0.193 56 E C 1.634 178.290 176.600 0.093 0.000 0.988 56 E CA 1.439 57.870 56.400 0.051 0.000 0.804 56 E CB -0.283 29.424 29.700 0.011 0.000 0.745 56 E HN 0.238 nan 8.360 nan 0.000 0.458 57 N N 0.635 119.366 118.700 0.051 0.000 2.036 57 N HA -0.211 4.529 4.740 0.000 0.000 0.195 57 N C 1.457 176.996 175.510 0.048 0.000 1.037 57 N CA 1.928 55.004 53.050 0.042 0.000 0.855 57 N CB -0.432 38.068 38.487 0.021 0.000 1.033 57 N HN 0.323 nan 8.380 nan 0.000 0.423 58 N N -0.953 117.776 118.700 0.049 0.000 2.120 58 N HA -0.211 4.529 4.740 0.000 0.000 0.188 58 N C 1.772 177.318 175.510 0.059 0.000 1.024 58 N CA 1.076 54.152 53.050 0.044 0.000 0.852 58 N CB -0.278 38.232 38.487 0.038 0.000 1.003 58 N HN 0.451 nan 8.380 nan 0.000 0.424 59 H N 0.908 119.984 119.070 0.011 0.000 2.387 59 H HA -0.042 4.514 4.556 0.000 0.000 0.299 59 H C 1.839 177.186 175.328 0.031 0.000 1.099 59 H CA 1.392 57.451 56.048 0.019 0.000 1.315 59 H CB -0.080 29.691 29.762 0.015 0.000 1.380 59 H HN 0.139 nan 8.280 nan 0.000 0.513 60 L N -0.285 120.932 121.223 -0.011 0.000 2.007 60 L HA -0.078 4.262 4.340 0.000 0.000 0.205 60 L C 2.593 179.434 176.870 -0.049 0.000 1.073 60 L CA 1.327 56.142 54.840 -0.042 0.000 0.744 60 L CB -0.509 41.578 42.059 0.047 0.000 0.898 60 L HN 0.164 nan 8.230 nan 0.000 0.435 61 K N 0.629 121.020 120.400 -0.016 0.000 2.144 61 K HA -0.275 4.045 4.320 0.000 0.000 0.209 61 K C 1.930 178.520 176.600 -0.015 0.000 1.047 61 K CA 1.720 58.002 56.287 -0.008 0.000 0.927 61 K CB -0.152 32.349 32.500 0.000 0.000 0.716 61 K HN 0.272 nan 8.250 nan 0.000 0.454 62 E N -0.347 119.828 120.200 -0.042 0.000 2.015 62 E HA -0.212 4.138 4.350 0.000 0.000 0.191 62 E C 2.060 178.629 176.600 -0.052 0.000 0.991 62 E CA 1.140 57.510 56.400 -0.049 0.000 0.802 62 E CB -0.104 29.553 29.700 -0.071 0.000 0.759 62 E HN 0.432 nan 8.360 nan 0.000 0.447 63 Q N 0.371 120.102 119.800 -0.115 0.000 2.234 63 Q HA -0.250 4.090 4.340 0.000 0.000 0.206 63 Q C 2.096 178.195 176.000 0.165 0.000 0.980 63 Q CA 1.559 57.341 55.803 -0.035 0.000 0.869 63 Q CB 0.024 28.676 28.738 -0.143 0.000 0.912 63 Q HN 0.325 nan 8.270 nan 0.000 0.436 64 Q N -0.171 119.688 119.800 0.098 0.000 2.163 64 Q HA -0.099 4.241 4.340 0.000 0.000 0.198 64 Q C 1.228 177.305 176.000 0.128 0.000 0.954 64 Q CA 1.082 56.961 55.803 0.127 0.000 0.851 64 Q CB -0.002 28.754 28.738 0.031 0.000 0.928 64 Q HN 0.507 nan 8.270 nan 0.000 0.459 65 N N -0.040 118.701 118.700 0.068 0.000 2.289 65 N HA -0.123 4.617 4.740 0.000 0.000 0.184 65 N C 1.634 177.175 175.510 0.052 0.000 1.016 65 N CA 0.524 53.604 53.050 0.051 0.000 0.872 65 N CB -0.129 38.370 38.487 0.021 0.000 0.973 65 N HN 0.360 nan 8.380 nan 0.000 0.433 66 G N 0.932 109.764 108.800 0.053 0.000 2.701 66 G HA2 -0.267 3.693 3.960 0.000 0.000 0.215 66 G HA3 -0.267 3.693 3.960 0.000 0.000 0.215 66 G C 0.772 175.686 174.900 0.024 0.000 1.297 66 G CA 0.819 45.916 45.100 -0.006 0.000 0.807 66 G HN 0.376 nan 8.290 nan 0.000 0.608 67 W N 0.831 122.114 121.300 -0.028 0.000 2.331 67 W HA -0.071 4.589 4.660 0.000 0.000 0.291 67 W C 2.885 179.394 176.519 -0.017 0.000 1.214 67 W CA 1.369 58.702 57.345 -0.020 0.000 1.228 67 W CB -0.492 28.956 29.460 -0.019 0.000 1.135 67 W HN 0.370 nan 8.180 nan 0.000 0.537 68 Q N 0.725 120.660 119.800 0.224 0.000 2.368 68 Q HA -0.220 4.120 4.340 0.000 0.000 0.210 68 Q C 1.553 177.601 176.000 0.080 0.000 0.982 68 Q CA 1.991 57.867 55.803 0.122 0.000 0.884 68 Q CB -0.148 28.637 28.738 0.079 0.000 0.933 68 Q HN 0.421 nan 8.270 nan 0.000 0.460 69 E N -1.199 119.039 120.200 0.064 0.000 2.175 69 E HA 0.073 4.423 4.350 0.000 0.000 0.195 69 E C 1.755 178.365 176.600 0.016 0.000 0.934 69 E CA -0.196 56.220 56.400 0.027 0.000 0.870 69 E CB -0.046 29.656 29.700 0.002 0.000 0.838 69 E HN 0.108 nan 8.360 nan 0.000 0.474 70 R N 1.135 121.632 120.500 -0.005 0.000 2.226 70 R HA -0.192 4.148 4.340 0.000 0.000 0.246 70 R C 2.208 178.534 176.300 0.043 0.000 1.161 70 R CA 0.879 56.960 56.100 -0.031 0.000 0.997 70 R CB -0.275 29.928 30.300 -0.161 0.000 0.870 70 R HN 0.198 nan 8.270 nan 0.000 0.465 71 L N 0.523 121.804 121.223 0.097 0.000 2.131 71 L HA -0.076 4.264 4.340 0.000 0.000 0.206 71 L C 2.402 179.304 176.870 0.053 0.000 1.087 71 L CA 1.585 56.483 54.840 0.095 0.000 0.767 71 L CB -0.329 41.794 42.059 0.107 0.000 0.917 71 L HN 0.121 nan 8.230 nan 0.000 0.441 72 Q N -0.672 119.152 119.800 0.040 0.000 2.212 72 Q HA -0.081 4.259 4.340 0.000 0.000 0.199 72 Q C 2.104 178.112 176.000 0.014 0.000 0.950 72 Q CA 1.019 56.836 55.803 0.024 0.000 0.863 72 Q CB -0.029 28.721 28.738 0.020 0.000 0.944 72 Q HN 0.654 nan 8.270 nan 0.000 0.465 73 A N 1.397 124.222 122.820 0.008 0.000 1.841 73 A HA -0.222 4.098 4.320 0.000 0.000 0.216 73 A C 2.047 179.634 177.584 0.005 0.000 1.199 73 A CA 1.456 53.492 52.037 -0.001 0.000 0.621 73 A CB -1.102 17.890 19.000 -0.014 0.000 0.835 73 A HN 0.450 nan 8.150 nan 0.000 0.445 74 L N -0.866 120.364 121.223 0.012 0.000 2.151 74 L HA -0.261 4.079 4.340 0.000 0.000 0.215 74 L C 2.540 179.421 176.870 0.018 0.000 1.084 74 L CA 1.339 56.190 54.840 0.019 0.000 0.764 74 L CB -0.431 41.649 42.059 0.036 0.000 0.891 74 L HN 0.420 nan 8.230 nan 0.000 0.435 75 L N -1.571 119.664 121.223 0.019 0.000 2.162 75 L HA -0.016 4.324 4.340 0.000 0.000 0.205 75 L C 2.642 179.518 176.870 0.011 0.000 1.086 75 L CA 0.979 55.829 54.840 0.016 0.000 0.778 75 L CB -0.915 41.155 42.059 0.017 0.000 0.928 75 L HN 0.255 nan 8.230 nan 0.000 0.446 76 G N -0.109 108.696 108.800 0.008 0.000 2.446 76 G HA2 -0.305 3.655 3.960 0.000 0.000 0.217 76 G HA3 -0.305 3.655 3.960 0.000 0.000 0.217 76 G C 1.704 176.606 174.900 0.004 0.000 1.168 76 G CA 0.705 45.808 45.100 0.005 0.000 0.771 76 G HN 0.236 nan 8.290 nan 0.000 0.551 77 R N -0.327 120.175 120.500 0.003 0.000 2.127 77 R HA 0.025 4.365 4.340 0.000 0.000 0.238 77 R C 2.405 178.707 176.300 0.004 0.000 1.134 77 R CA 1.594 57.696 56.100 0.002 0.000 0.975 77 R CB -0.257 30.044 30.300 0.002 0.000 0.865 77 R HN 0.470 nan 8.270 nan 0.000 0.447 78 M N 0.003 119.607 119.600 0.007 0.000 2.388 78 M HA -0.038 4.442 4.480 0.000 0.000 0.265 78 M C 0.697 177.000 176.300 0.006 0.000 1.088 78 M CA 1.548 56.852 55.300 0.007 0.000 1.134 78 M CB 0.430 33.036 32.600 0.010 0.000 1.384 78 M HN 0.065 nan 8.290 nan 0.000 0.447 79 E N 0.290 120.493 120.200 0.005 0.000 2.489 79 E HA 0.006 4.356 4.350 0.000 0.000 0.193 79 E C 0.281 176.883 176.600 0.003 0.000 1.057 79 E CA 0.143 56.546 56.400 0.004 0.000 0.866 79 E CB 0.453 30.156 29.700 0.005 0.000 0.916 79 E HN 0.638 nan 8.360 nan 0.000 0.500 80 E N -0.775 119.427 120.200 0.003 0.000 4.266 80 E HA 0.653 5.003 4.350 0.000 0.000 0.262 80 E C 0.014 176.615 176.600 0.002 0.000 0.941 80 E CA -0.295 56.106 56.400 0.002 0.000 1.317 80 E CB 0.842 30.543 29.700 0.001 0.000 2.138 80 E HN -0.021 nan 8.360 nan 0.000 0.463 81 V N 0.000 119.915 119.914 0.001 0.000 2.409 81 V HA 0.000 4.120 4.120 0.000 0.000 0.244 81 V CA 0.000 nan 62.300 nan 0.000 1.235 81 V CB 0.000 nan 31.823 nan 0.000 1.184 81 V HN 0.000 nan 8.190 nan 0.000 0.556