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 2vc8_1_A DATA FIRST_RESID 3 DATA SEQUENCE TDWLGSIVSI NCGDSLGVYQ GRVSAVDQVS QTISLTRPFH NGVKCLVPEV DATA SEQUENCE TFRAGDITEL KILEIPGPGD NQ 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 T HA 0.000 nan 4.350 nan 0.000 0.000 3 T C 0.000 174.648 174.700 -0.086 0.000 0.000 3 T CA 0.000 62.077 62.100 -0.038 0.000 0.000 3 T CB 0.000 68.863 68.868 -0.009 0.000 0.000 4 D N 1.469 121.725 120.400 -0.240 0.000 2.218 4 D HA -0.013 4.627 4.640 0.001 0.000 0.204 4 D C 1.112 177.305 176.300 -0.180 0.000 0.976 4 D CA 1.057 54.896 54.000 -0.268 0.000 0.853 4 D CB -0.376 40.180 40.800 -0.408 0.000 0.939 4 D HN 0.707 nan 8.370 nan 0.000 0.481 5 W N 0.675 121.981 121.300 0.010 0.000 2.468 5 W HA 0.019 4.680 4.660 0.003 0.000 0.262 5 W C 0.661 177.189 176.519 0.014 0.000 1.241 5 W CA -1.023 56.328 57.345 0.011 0.000 1.232 5 W CB -0.347 29.121 29.460 0.013 0.000 1.124 5 W HN -0.077 nan 8.180 nan 0.000 0.597 6 L N 1.657 122.991 121.223 0.185 0.000 2.601 6 L HA 0.208 4.549 4.340 0.001 0.000 0.277 6 L C 1.313 178.243 176.870 0.100 0.000 1.219 6 L CA 1.789 56.704 54.840 0.125 0.000 0.915 6 L CB 0.276 42.381 42.059 0.077 0.000 1.160 6 L HN 0.344 nan 8.230 nan 0.000 0.494 7 G N 2.237 111.093 108.800 0.093 0.000 2.225 7 G HA2 -0.288 3.673 3.960 0.001 0.000 0.254 7 G HA3 -0.288 3.673 3.960 0.001 0.000 0.254 7 G C 0.601 175.546 174.900 0.076 0.000 0.988 7 G CA 0.270 45.412 45.100 0.071 0.000 0.625 7 G HN 0.837 nan 8.290 nan 0.000 0.527 8 S N 0.810 116.574 115.700 0.106 0.000 2.580 8 S HA 0.495 4.966 4.470 0.001 0.000 0.266 8 S C 0.571 175.213 174.600 0.069 0.000 1.354 8 S CA 0.118 58.380 58.200 0.105 0.000 1.008 8 S CB 0.715 64.017 63.200 0.171 0.000 0.898 8 S HN 0.350 nan 8.310 nan 0.000 0.555 9 I N 2.836 123.434 120.570 0.047 0.000 2.354 9 I HA 0.441 4.612 4.170 0.001 0.000 0.292 9 I C 0.193 176.311 176.117 0.002 0.000 0.989 9 I CA -0.550 60.763 61.300 0.023 0.000 1.188 9 I CB 0.573 38.578 38.000 0.008 0.000 1.342 9 I HN 0.437 nan 8.210 nan 0.000 0.457 10 V N 2.737 122.640 119.914 -0.019 0.000 3.102 10 V HA 0.790 4.911 4.120 0.001 0.000 0.312 10 V C -0.420 175.633 176.094 -0.069 0.000 1.135 10 V CA -0.673 61.586 62.300 -0.069 0.000 1.022 10 V CB 2.075 33.813 31.823 -0.142 0.000 1.056 10 V HN 0.721 nan 8.190 nan 0.000 0.436 11 S N 2.296 117.939 115.700 -0.094 0.000 2.473 11 S HA 0.790 5.261 4.470 0.001 0.000 0.307 11 S C -1.002 173.514 174.600 -0.140 0.000 1.094 11 S CA -0.593 57.556 58.200 -0.085 0.000 1.070 11 S CB 0.928 64.088 63.200 -0.066 0.000 1.019 11 S HN 0.683 nan 8.310 nan 0.000 0.480 12 I N 5.064 125.543 120.570 -0.152 0.000 2.389 12 I HA 0.438 4.608 4.170 0.001 0.000 0.288 12 I C -0.120 175.920 176.117 -0.129 0.000 0.999 12 I CA -0.917 60.240 61.300 -0.237 0.000 1.129 12 I CB 1.507 39.194 38.000 -0.523 0.000 1.288 12 I HN 0.636 nan 8.210 nan 0.000 0.444 13 N N 5.354 123.992 118.700 -0.104 0.000 2.424 13 N HA 0.214 4.955 4.740 0.001 0.000 0.271 13 N C -0.036 175.463 175.510 -0.019 0.000 0.985 13 N CA -0.281 52.749 53.050 -0.033 0.000 0.921 13 N CB 1.347 39.814 38.487 -0.033 0.000 1.149 13 N HN 0.542 nan 8.380 nan 0.000 0.492 14 C N 2.271 121.604 119.300 0.054 0.000 2.780 14 C HA 0.560 5.021 4.460 0.001 0.000 0.287 14 C C 1.140 176.174 174.990 0.073 0.000 1.288 14 C CA 0.157 59.219 59.018 0.073 0.000 1.713 14 C CB -1.443 26.394 27.740 0.162 0.000 1.955 14 C HN 0.902 nan 8.230 nan 0.000 0.613 15 G N 1.193 110.027 108.800 0.056 0.000 2.631 15 G HA2 -0.142 3.818 3.960 0.001 0.000 0.504 15 G HA3 -0.142 3.818 3.960 0.001 0.000 0.504 15 G C -0.017 174.917 174.900 0.056 0.000 1.306 15 G CA 0.006 45.133 45.100 0.045 0.000 0.897 15 G HN 0.139 nan 8.290 nan 0.000 0.520 16 D N 0.009 120.435 120.400 0.042 0.000 2.149 16 D HA -0.134 4.507 4.640 0.001 0.000 0.198 16 D C 2.797 179.131 176.300 0.055 0.000 0.990 16 D CA 2.262 56.286 54.000 0.040 0.000 0.839 16 D CB -0.325 40.492 40.800 0.028 0.000 0.948 16 D HN 0.667 nan 8.370 nan 0.000 0.460 17 S N -0.190 115.546 115.700 0.061 0.000 2.387 17 S HA -0.022 4.449 4.470 0.001 0.000 0.226 17 S C 2.089 176.748 174.600 0.099 0.000 1.026 17 S CA 0.544 58.784 58.200 0.067 0.000 0.972 17 S CB -0.211 63.021 63.200 0.053 0.000 0.814 17 S HN 0.227 nan 8.310 nan 0.000 0.477 18 L N 0.382 121.687 121.223 0.136 0.000 2.642 18 L HA 0.376 4.717 4.340 0.001 0.000 0.233 18 L C 1.559 178.605 176.870 0.293 0.000 1.077 18 L CA 0.304 55.273 54.840 0.215 0.000 0.879 18 L CB -0.336 41.874 42.059 0.252 0.000 1.151 18 L HN 0.627 nan 8.230 nan 0.000 0.495 19 G N 0.651 109.580 108.800 0.216 0.000 2.553 19 G HA2 -0.246 3.714 3.960 0.001 0.000 0.242 19 G HA3 -0.246 3.714 3.960 0.001 0.000 0.242 19 G C -0.476 174.508 174.900 0.140 0.000 1.277 19 G CA -0.334 44.864 45.100 0.163 0.000 0.910 19 G HN -0.064 nan 8.290 nan 0.000 0.576 20 V N 0.715 120.622 119.914 -0.011 0.000 2.513 20 V HA 0.696 4.816 4.120 0.001 0.000 0.299 20 V C -0.781 175.185 176.094 -0.213 0.000 1.035 20 V CA -0.526 61.745 62.300 -0.048 0.000 0.889 20 V CB 1.492 33.278 31.823 -0.062 0.000 0.988 20 V HN 0.660 nan 8.190 nan 0.000 0.440 21 Y N 2.521 122.853 120.300 0.052 0.000 2.409 21 Y HA 0.630 5.178 4.550 -0.003 0.000 0.343 21 Y C 0.201 176.107 175.900 0.010 0.000 0.973 21 Y CA -0.733 57.420 58.100 0.088 0.000 1.064 21 Y CB 1.944 40.443 38.460 0.064 0.000 1.207 21 Y HN 0.529 nan 8.280 nan 0.000 0.452 22 Q N 1.690 121.607 119.800 0.195 0.000 2.356 22 Q HA 0.825 5.166 4.340 0.001 0.000 0.270 22 Q C -0.478 175.610 176.000 0.147 0.000 1.058 22 Q CA -1.088 54.779 55.803 0.106 0.000 0.802 22 Q CB 3.172 31.937 28.738 0.044 0.000 1.303 22 Q HN 0.952 nan 8.270 nan 0.000 0.444 23 G N 0.965 109.817 108.800 0.088 0.000 2.356 23 G HA2 0.303 4.263 3.960 0.001 0.000 0.294 23 G HA3 0.303 4.263 3.960 0.001 0.000 0.294 23 G C -1.851 173.089 174.900 0.067 0.000 1.423 23 G CA -1.093 44.067 45.100 0.101 0.000 0.806 23 G HN 0.473 nan 8.290 nan 0.000 0.527 24 R N -0.151 120.391 120.500 0.070 0.000 2.489 24 R HA 0.436 4.776 4.340 0.001 0.000 0.287 24 R C 0.083 176.428 176.300 0.075 0.000 1.053 24 R CA -0.170 55.967 56.100 0.063 0.000 1.036 24 R CB 0.723 31.057 30.300 0.057 0.000 0.966 24 R HN 0.341 nan 8.270 nan 0.000 0.432 25 V N 5.635 125.594 119.914 0.076 0.000 2.397 25 V HA 0.020 4.140 4.120 0.001 0.000 0.262 25 V C 1.098 177.244 176.094 0.087 0.000 1.047 25 V CA 0.725 63.080 62.300 0.091 0.000 1.003 25 V CB 0.556 32.448 31.823 0.116 0.000 1.037 25 V HN 1.059 nan 8.190 nan 0.000 0.480 26 S N 3.229 118.977 115.700 0.080 0.000 2.486 26 S HA 0.503 4.973 4.470 0.001 0.000 0.220 26 S C 0.649 175.286 174.600 0.062 0.000 1.011 26 S CA 0.340 58.579 58.200 0.065 0.000 0.921 26 S CB 0.439 63.672 63.200 0.056 0.000 0.785 26 S HN 1.082 nan 8.310 nan 0.000 0.517 27 A N 0.332 123.196 122.820 0.073 0.000 2.604 27 A HA 0.708 5.029 4.320 0.001 0.000 0.295 27 A C -1.479 176.159 177.584 0.089 0.000 1.067 27 A CA -0.660 51.418 52.037 0.068 0.000 0.683 27 A CB 1.618 20.645 19.000 0.046 0.000 1.281 27 A HN 0.402 nan 8.150 nan 0.000 0.407 28 V N 1.860 121.826 119.914 0.087 0.000 2.623 28 V HA 0.475 4.596 4.120 0.001 0.000 0.304 28 V C -1.386 174.753 176.094 0.075 0.000 1.054 28 V CA -0.515 61.850 62.300 0.108 0.000 0.882 28 V CB 1.980 33.892 31.823 0.148 0.000 1.002 28 V HN 0.917 nan 8.190 nan 0.000 0.424 29 D N 3.262 123.704 120.400 0.070 0.000 2.441 29 D HA 0.320 4.961 4.640 0.001 0.000 0.231 29 D C 0.829 177.160 176.300 0.051 0.000 1.073 29 D CA -0.224 53.805 54.000 0.048 0.000 0.850 29 D CB 1.899 42.720 40.800 0.035 0.000 1.062 29 D HN 0.572 nan 8.370 nan 0.000 0.524 30 Q N 1.837 121.663 119.800 0.043 0.000 2.230 30 Q HA -0.042 4.298 4.340 0.001 0.000 0.202 30 Q C 1.728 177.747 176.000 0.032 0.000 0.963 30 Q CA 0.879 56.706 55.803 0.040 0.000 0.866 30 Q CB 0.593 29.347 28.738 0.026 0.000 0.931 30 Q HN 0.420 nan 8.270 nan 0.000 0.452 31 V N 0.562 120.491 119.914 0.025 0.000 2.302 31 V HA -0.180 3.941 4.120 0.001 0.000 0.243 31 V C 2.231 178.337 176.094 0.021 0.000 1.036 31 V CA 1.931 64.243 62.300 0.019 0.000 1.020 31 V CB -0.509 31.322 31.823 0.014 0.000 0.657 31 V HN 0.398 nan 8.190 nan 0.000 0.453 32 S N -0.838 114.875 115.700 0.022 0.000 2.562 32 S HA -0.067 4.404 4.470 0.001 0.000 0.221 32 S C 0.860 175.478 174.600 0.030 0.000 0.975 32 S CA 0.247 58.459 58.200 0.020 0.000 0.918 32 S CB -0.370 62.838 63.200 0.013 0.000 0.772 32 S HN 0.679 nan 8.310 nan 0.000 0.531 33 Q N 1.350 121.175 119.800 0.042 0.000 2.464 33 Q HA -0.135 4.205 4.340 0.001 0.000 0.304 33 Q C -0.256 175.782 176.000 0.065 0.000 1.401 33 Q CA 0.832 56.670 55.803 0.058 0.000 0.806 33 Q CB -2.533 26.236 28.738 0.052 0.000 1.134 33 Q HN 0.887 nan 8.270 nan 0.000 0.411 34 T N -2.652 111.943 114.554 0.068 0.000 2.916 34 T HA 0.883 5.233 4.350 0.001 0.000 0.292 34 T C -0.098 174.661 174.700 0.099 0.000 1.064 34 T CA -0.911 61.233 62.100 0.074 0.000 1.011 34 T CB 2.220 71.113 68.868 0.041 0.000 1.152 34 T HN 0.247 nan 8.240 nan 0.000 0.510 35 I N 1.461 122.102 120.570 0.118 0.000 2.499 35 I HA 0.431 4.602 4.170 0.001 0.000 0.288 35 I C -0.449 175.772 176.117 0.173 0.000 1.048 35 I CA -0.844 60.535 61.300 0.133 0.000 1.062 35 I CB 2.463 40.512 38.000 0.081 0.000 1.238 35 I HN 0.650 nan 8.210 nan 0.000 0.426 36 S N 6.707 122.486 115.700 0.131 0.000 2.472 36 S HA 0.675 5.145 4.470 0.001 0.000 0.303 36 S C -0.461 174.221 174.600 0.138 0.000 1.099 36 S CA -0.662 57.606 58.200 0.113 0.000 1.077 36 S CB 1.475 64.706 63.200 0.050 0.000 1.031 36 S HN 0.339 nan 8.310 nan 0.000 0.487 37 L N 2.945 124.274 121.223 0.177 0.000 2.329 37 L HA 0.523 4.864 4.340 0.001 0.000 0.279 37 L C 0.546 177.490 176.870 0.122 0.000 1.014 37 L CA -0.804 54.136 54.840 0.167 0.000 0.814 37 L CB 1.741 43.949 42.059 0.249 0.000 1.257 37 L HN 0.666 nan 8.230 nan 0.000 0.424 38 T N -0.711 113.905 114.554 0.104 0.000 2.856 38 T HA 0.356 4.707 4.350 0.001 0.000 0.292 38 T C 0.476 175.245 174.700 0.114 0.000 0.980 38 T CA -0.722 61.431 62.100 0.088 0.000 1.091 38 T CB 0.791 69.701 68.868 0.070 0.000 0.936 38 T HN 0.630 nan 8.240 nan 0.000 0.503 39 R N 0.944 121.508 120.500 0.107 0.000 3.109 39 R HA -0.123 4.218 4.340 0.001 0.000 0.241 39 R C -2.232 174.196 176.300 0.214 0.000 0.882 39 R CA 0.124 56.304 56.100 0.133 0.000 0.604 39 R CB -1.688 28.686 30.300 0.123 0.000 1.040 39 R HN 0.623 nan 8.270 nan 0.000 0.480 40 P HA 0.072 nan 4.420 nan 0.000 0.274 40 P C -0.315 177.204 177.300 0.366 0.000 1.237 40 P CA -0.039 63.252 63.100 0.317 0.000 0.793 40 P CB 0.557 32.469 31.700 0.353 0.000 0.977 41 F N 0.632 120.671 119.950 0.149 0.000 2.425 41 F HA 0.449 4.979 4.527 0.006 0.000 0.331 41 F C 0.756 176.633 175.800 0.128 0.000 1.085 41 F CA 0.219 58.286 58.000 0.112 0.000 1.028 41 F CB 1.043 40.070 39.000 0.046 0.000 1.177 41 F HN 0.410 nan 8.300 nan 0.000 0.487 42 H N 1.573 120.651 119.070 0.014 0.000 3.042 42 H HA 0.281 4.836 4.556 -0.002 0.000 0.345 42 H C -0.523 174.735 175.328 -0.117 0.000 1.052 42 H CA -1.213 54.722 56.048 -0.187 0.000 1.311 42 H CB 0.756 30.327 29.762 -0.319 0.000 1.810 42 H HN 0.690 nan 8.280 nan 0.000 0.505 43 N N 3.475 121.863 118.700 -0.520 0.000 2.735 43 N HA -0.231 4.510 4.740 0.001 0.000 0.248 43 N C 0.750 176.188 175.510 -0.120 0.000 1.083 43 N CA 0.692 53.528 53.050 -0.357 0.000 0.703 43 N CB -0.913 37.322 38.487 -0.420 0.000 1.005 43 N HN 1.143 nan 8.380 nan 0.000 0.550 44 G N -1.554 107.258 108.800 0.020 0.000 2.162 44 G HA2 -0.262 3.698 3.960 0.001 0.000 0.260 44 G HA3 -0.262 3.698 3.960 0.001 0.000 0.260 44 G C 0.103 175.112 174.900 0.182 0.000 0.976 44 G CA 0.634 45.837 45.100 0.172 0.000 0.655 44 G HN 1.215 nan 8.290 nan 0.000 0.533 45 V N -3.298 116.562 119.914 -0.090 0.000 2.962 45 V HA 0.831 4.951 4.120 0.001 0.000 0.313 45 V C 0.249 175.766 176.094 -0.961 0.000 1.099 45 V CA -1.252 60.783 62.300 -0.443 0.000 0.971 45 V CB 1.884 33.578 31.823 -0.214 0.000 1.028 45 V HN 0.421 nan 8.190 nan 0.000 0.430 46 K N 2.547 122.135 120.400 -1.353 0.000 2.412 46 K HA 0.287 4.607 4.320 0.001 0.000 0.281 46 K C 0.089 176.463 176.600 -0.376 0.000 1.027 46 K CA -0.204 55.459 56.287 -1.040 0.000 0.989 46 K CB 0.432 32.585 32.500 -0.579 0.000 0.935 46 K HN 1.050 nan 8.250 nan 0.000 0.475 47 C N 5.063 124.265 119.300 -0.163 0.000 2.665 47 C HA 0.027 4.488 4.460 0.001 0.000 0.416 47 C C 1.943 176.912 174.990 -0.034 0.000 1.305 47 C CA -0.405 58.602 59.018 -0.018 0.000 1.903 47 C CB -0.728 27.063 27.740 0.086 0.000 2.704 47 C HN 0.957 nan 8.230 nan 0.000 0.629 48 L N 4.503 125.715 121.223 -0.018 0.000 2.240 48 L HA 0.052 4.393 4.340 0.001 0.000 0.211 48 L C 0.844 177.708 176.870 -0.010 0.000 1.106 48 L CA 0.608 55.437 54.840 -0.018 0.000 0.793 48 L CB -0.727 41.323 42.059 -0.015 0.000 0.927 48 L HN 0.513 nan 8.230 nan 0.000 0.446 49 V N 1.801 121.710 119.914 -0.007 0.000 2.583 49 V HA 0.104 4.224 4.120 0.001 0.000 0.287 49 V C -1.062 175.031 176.094 -0.000 0.000 1.051 49 V CA -0.866 61.425 62.300 -0.014 0.000 1.010 49 V CB 1.206 33.007 31.823 -0.037 0.000 0.988 49 V HN 0.050 nan 8.190 nan 0.000 0.478 50 P HA 0.043 nan 4.420 nan 0.000 0.231 50 P C 0.113 177.426 177.300 0.021 0.000 1.168 50 P CA 0.662 63.773 63.100 0.018 0.000 0.779 50 P CB 0.693 32.401 31.700 0.014 0.000 0.844 51 E N -0.182 120.016 120.200 -0.005 0.000 2.291 51 E HA 0.435 4.786 4.350 0.001 0.000 0.276 51 E C -1.832 174.723 176.600 -0.075 0.000 0.896 51 E CA -0.773 55.619 56.400 -0.013 0.000 0.774 51 E CB 1.813 31.505 29.700 -0.014 0.000 1.227 51 E HN -0.327 nan 8.360 nan 0.000 0.413 52 V N 3.503 123.355 119.914 -0.102 0.000 2.588 52 V HA 0.615 4.735 4.120 0.001 0.000 0.304 52 V C -0.505 175.322 176.094 -0.445 0.000 1.042 52 V CA -0.715 61.384 62.300 -0.335 0.000 0.877 52 V CB 2.222 33.776 31.823 -0.449 0.000 0.996 52 V HN 0.810 nan 8.190 nan 0.000 0.425 53 T N 5.154 119.367 114.554 -0.569 0.000 2.792 53 T HA 0.713 5.063 4.350 0.001 0.000 0.280 53 T C -0.881 173.485 174.700 -0.557 0.000 0.990 53 T CA -0.105 61.769 62.100 -0.377 0.000 0.960 53 T CB 0.653 69.415 68.868 -0.177 0.000 0.939 53 T HN 0.306 nan 8.240 nan 0.000 0.439 54 F N 1.556 121.450 119.950 -0.093 0.000 2.508 54 F HA 0.541 5.068 4.527 0.000 0.000 0.325 54 F C 0.950 176.716 175.800 -0.057 0.000 1.090 54 F CA -1.329 56.613 58.000 -0.096 0.000 0.945 54 F CB 1.352 40.285 39.000 -0.113 0.000 1.156 54 F HN 0.183 nan 8.300 nan 0.000 0.463 55 R N 1.071 121.640 120.500 0.115 0.000 2.438 55 R HA 0.413 4.753 4.340 0.001 0.000 0.287 55 R C 0.879 177.227 176.300 0.080 0.000 1.077 55 R CA -0.004 56.141 56.100 0.076 0.000 1.034 55 R CB 1.014 31.339 30.300 0.042 0.000 0.993 55 R HN 0.920 nan 8.270 nan 0.000 0.459 56 A N 3.078 125.937 122.820 0.065 0.000 1.978 56 A HA -0.127 4.194 4.320 0.001 0.000 0.220 56 A C 2.041 179.645 177.584 0.033 0.000 1.170 56 A CA 1.837 53.901 52.037 0.045 0.000 0.636 56 A CB -0.660 18.382 19.000 0.070 0.000 0.810 56 A HN 0.918 nan 8.150 nan 0.000 0.448 57 G N -0.937 107.886 108.800 0.038 0.000 2.559 57 G HA2 -0.076 3.885 3.960 0.001 0.000 0.216 57 G HA3 -0.076 3.885 3.960 0.001 0.000 0.216 57 G C 0.762 175.678 174.900 0.027 0.000 1.126 57 G CA 0.953 46.071 45.100 0.031 0.000 0.778 57 G HN 0.479 nan 8.290 nan 0.000 0.543 58 D N 0.038 120.459 120.400 0.035 0.000 2.350 58 D HA 0.125 4.766 4.640 0.001 0.000 0.213 58 D C 0.847 177.161 176.300 0.023 0.000 1.031 58 D CA -0.060 53.963 54.000 0.038 0.000 0.861 58 D CB 0.676 41.512 40.800 0.060 0.000 0.926 58 D HN 0.285 nan 8.370 nan 0.000 0.520 59 I N 1.476 122.044 120.570 -0.003 0.000 2.342 59 I HA 0.023 4.194 4.170 0.001 0.000 0.291 59 I C 1.793 177.889 176.117 -0.035 0.000 1.010 59 I CA -0.085 61.188 61.300 -0.046 0.000 1.308 59 I CB 1.722 39.661 38.000 -0.100 0.000 1.400 59 I HN -0.152 nan 8.210 nan 0.000 0.488 60 T N 1.060 115.594 114.554 -0.033 0.000 3.051 60 T HA 0.128 4.478 4.350 0.001 0.000 0.255 60 T C 0.468 175.146 174.700 -0.037 0.000 1.085 60 T CA 0.162 62.248 62.100 -0.023 0.000 1.109 60 T CB 0.255 69.117 68.868 -0.010 0.000 0.921 60 T HN 0.660 nan 8.240 nan 0.000 0.488 61 E N -0.279 119.884 120.200 -0.063 0.000 2.354 61 E HA 0.518 4.869 4.350 0.001 0.000 0.283 61 E C -2.195 174.329 176.600 -0.127 0.000 0.938 61 E CA -0.821 55.533 56.400 -0.076 0.000 0.777 61 E CB 2.274 31.940 29.700 -0.056 0.000 1.222 61 E HN 0.296 nan 8.360 nan 0.000 0.423 62 L N 4.336 125.461 121.223 -0.163 0.000 2.325 62 L HA 0.564 4.904 4.340 0.001 0.000 0.281 62 L C -1.108 175.646 176.870 -0.193 0.000 1.004 62 L CA -0.537 54.150 54.840 -0.255 0.000 0.823 62 L CB 1.031 42.819 42.059 -0.452 0.000 1.236 62 L HN 0.443 nan 8.230 nan 0.000 0.415 63 K N 5.424 125.731 120.400 -0.156 0.000 2.235 63 K HA 0.434 4.755 4.320 0.001 0.000 0.266 63 K C -0.918 175.628 176.600 -0.091 0.000 0.980 63 K CA -0.792 55.437 56.287 -0.096 0.000 0.849 63 K CB 1.121 33.580 32.500 -0.068 0.000 1.098 63 K HN 0.496 nan 8.250 nan 0.000 0.445 64 I N 7.319 127.864 120.570 -0.041 0.000 2.281 64 I HA 0.042 4.212 4.170 0.001 0.000 0.293 64 I C 1.023 177.142 176.117 0.004 0.000 1.085 64 I CA -0.045 61.257 61.300 0.003 0.000 1.257 64 I CB 0.421 38.471 38.000 0.084 0.000 1.430 64 I HN 0.770 nan 8.210 nan 0.000 0.489 65 L N 4.670 125.888 121.223 -0.008 0.000 2.179 65 L HA 0.077 4.418 4.340 0.001 0.000 0.208 65 L C 0.451 177.322 176.870 0.002 0.000 1.096 65 L CA 0.868 55.701 54.840 -0.011 0.000 0.779 65 L CB -0.039 42.005 42.059 -0.025 0.000 0.922 65 L HN 0.510 nan 8.230 nan 0.000 0.443 66 E N 0.661 120.871 120.200 0.016 0.000 2.335 66 E HA 0.344 4.695 4.350 0.001 0.000 0.280 66 E C -0.879 175.748 176.600 0.045 0.000 0.918 66 E CA -0.545 55.869 56.400 0.023 0.000 0.765 66 E CB 2.769 32.477 29.700 0.014 0.000 1.218 66 E HN 0.087 nan 8.360 nan 0.000 0.425 67 I N -1.388 119.210 120.570 0.048 0.000 3.004 67 I HA 0.371 4.542 4.170 0.001 0.000 0.287 67 I C -2.264 173.885 176.117 0.053 0.000 1.144 67 I CA -1.920 59.417 61.300 0.062 0.000 1.353 67 I CB 0.033 38.062 38.000 0.049 0.000 1.417 67 I HN 0.091 nan 8.210 nan 0.000 0.602 68 P HA 0.162 nan 4.420 nan 0.000 0.269 68 P C -0.043 177.274 177.300 0.029 0.000 1.209 68 P CA -0.055 63.073 63.100 0.046 0.000 0.776 68 P CB 0.585 32.312 31.700 0.045 0.000 0.876 69 G N 2.562 111.377 108.800 0.025 0.000 2.562 69 G HA2 0.283 4.244 3.960 0.001 0.000 0.275 69 G HA3 0.283 4.244 3.960 0.001 0.000 0.275 69 G C -1.567 173.342 174.900 0.013 0.000 1.196 69 G CA -1.016 44.094 45.100 0.017 0.000 0.908 69 G HN 0.352 nan 8.290 nan 0.000 0.524 70 P HA 0.099 nan 4.420 nan 0.000 0.241 70 P C 1.047 178.351 177.300 0.006 0.000 1.191 70 P CA 0.613 63.717 63.100 0.006 0.000 0.771 70 P CB 0.418 32.120 31.700 0.004 0.000 0.929 71 G N 0.285 109.090 108.800 0.008 0.000 2.695 71 G HA2 0.148 4.109 3.960 0.001 0.000 0.213 71 G HA3 0.148 4.109 3.960 0.001 0.000 0.213 71 G C -1.079 173.827 174.900 0.009 0.000 1.406 71 G CA -0.339 44.766 45.100 0.008 0.000 1.049 71 G HN 0.026 nan 8.290 nan 0.000 0.573 72 D N -0.416 119.990 120.400 0.010 0.000 2.338 72 D HA 0.160 4.800 4.640 0.001 0.000 0.255 72 D C 0.699 177.008 176.300 0.016 0.000 1.237 72 D CA -0.235 53.772 54.000 0.011 0.000 0.883 72 D CB 0.392 41.198 40.800 0.011 0.000 1.087 72 D HN 0.173 nan 8.370 nan 0.000 0.485 73 N N 3.178 121.889 118.700 0.018 0.000 2.280 73 N HA -0.000 4.740 4.740 0.001 0.000 0.192 73 N C 0.075 175.602 175.510 0.028 0.000 1.109 73 N CA 0.011 53.076 53.050 0.026 0.000 0.855 73 N CB 0.398 38.903 38.487 0.030 0.000 0.974 73 N HN 0.564 nan 8.380 nan 0.000 0.482 74 Q N 0.000 119.813 119.800 0.022 0.000 2.315 74 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 74 Q CA 0.000 55.816 55.803 0.022 0.000 1.022 74 Q CB 0.000 28.748 28.738 0.017 0.000 1.108 74 Q HN 0.000 nan 8.270 nan 0.000 0.481