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 3ag2_1_G DATA FIRST_RESID 1 DATA SEQUENCE ASAAKGDHGG XGARTWRFLT FGLALPSVAL CTLNSWLHSG HRERPAFIPY DATA SEQUENCE HHLRIRTKPF SWGDGNHTFF HNPRVNPLPT GYEK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.581 177.584 -0.005 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 2 S N -1.665 114.030 115.700 -0.008 0.000 2.733 2 S HA 0.513 4.983 4.470 -0.000 0.000 0.247 2 S C 1.046 175.643 174.600 -0.006 0.000 1.043 2 S CA 1.644 59.839 58.200 -0.008 0.000 1.066 2 S CB -0.324 62.864 63.200 -0.021 0.000 1.045 2 S HN 2.643 nan 8.310 nan 0.000 0.586 3 A N 1.112 123.925 122.820 -0.012 0.000 1.266 3 A HA 0.054 4.374 4.320 -0.000 0.000 0.297 3 A C 0.996 178.563 177.584 -0.029 0.000 1.787 3 A CA 0.969 52.993 52.037 -0.022 0.000 1.093 3 A CB -1.983 16.997 19.000 -0.033 0.000 1.471 3 A HN 2.072 nan 8.150 nan 0.000 0.723 4 A N -1.985 120.814 122.820 -0.037 0.000 2.270 4 A HA 0.463 4.783 4.320 -0.000 0.000 0.224 4 A C -0.020 177.534 177.584 -0.050 0.000 2.887 4 A CA 1.089 53.104 52.037 -0.037 0.000 1.757 4 A CB -0.973 18.009 19.000 -0.031 0.000 0.184 4 A HN 1.146 nan 8.150 nan 0.000 0.693 5 K N -2.333 118.029 120.400 -0.063 0.000 1.790 5 K HA 0.784 5.104 4.320 -0.000 0.000 0.263 5 K C 1.097 177.652 176.600 -0.074 0.000 0.838 5 K CA -0.177 56.054 56.287 -0.092 0.000 0.662 5 K CB 0.581 32.988 32.500 -0.155 0.000 2.216 5 K HN 0.524 nan 8.250 nan 0.000 0.769 6 G N -0.452 108.291 108.800 -0.095 0.000 3.408 6 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.214 6 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.214 6 G C 0.572 175.458 174.900 -0.023 0.000 1.557 6 G CA 0.931 46.005 45.100 -0.043 0.000 0.801 6 G HN 0.683 nan 8.290 nan 0.000 0.883 7 D N 0.791 121.131 120.400 -0.101 0.000 2.070 7 D HA -0.431 4.209 4.640 -0.000 0.000 0.578 7 D C 1.514 177.813 176.300 -0.001 0.000 0.816 7 D CA 3.219 57.166 54.000 -0.088 0.000 1.627 7 D CB -0.667 40.029 40.800 -0.172 0.000 0.753 7 D HN 0.578 nan 8.370 nan 0.000 0.354 8 H N -2.387 116.642 119.070 -0.069 0.000 4.847 8 H HA -0.272 4.284 4.556 -0.000 0.000 0.134 8 H C 1.590 176.910 175.328 -0.012 0.000 0.716 8 H CA 1.661 57.687 56.048 -0.037 0.000 1.208 8 H CB -1.529 28.213 29.762 -0.033 0.000 0.855 8 H HN 0.378 nan 8.280 nan 0.000 0.459 9 G N -0.336 108.510 108.800 0.076 0.000 2.732 9 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.222 9 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.222 9 G C 0.924 175.856 174.900 0.054 0.000 1.203 9 G CA 1.496 46.628 45.100 0.053 0.000 0.780 9 G HN 0.821 nan 8.290 nan 0.000 0.621 13 A N -0.331 122.594 122.820 0.174 0.000 1.933 13 A HA -0.014 4.306 4.320 -0.000 0.000 0.218 13 A C 2.226 179.916 177.584 0.176 0.000 1.175 13 A CA 2.273 54.415 52.037 0.176 0.000 0.628 13 A CB -0.451 18.613 19.000 0.106 0.000 0.814 13 A HN 0.634 nan 8.150 nan 0.000 0.444 14 R N -0.966 119.612 120.500 0.130 0.000 2.081 14 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 14 R C 2.179 178.567 176.300 0.146 0.000 1.131 14 R CA 1.928 58.098 56.100 0.117 0.000 0.960 14 R CB -0.512 29.839 30.300 0.084 0.000 0.856 14 R HN 0.506 nan 8.270 nan 0.000 0.436 15 T N -0.446 114.166 114.554 0.098 0.000 2.708 15 T HA -0.173 4.177 4.350 -0.000 0.000 0.266 15 T C 1.160 175.783 174.700 -0.129 0.000 1.037 15 T CA 1.659 63.741 62.100 -0.030 0.000 1.146 15 T CB -0.281 68.467 68.868 -0.201 0.000 0.865 15 T HN 0.451 nan 8.240 nan 0.000 0.435 16 W N 1.451 122.770 121.300 0.032 0.000 2.436 16 W HA 0.107 4.768 4.660 -0.000 0.000 0.284 16 W C 2.701 179.224 176.519 0.007 0.000 1.225 16 W CA 0.215 57.558 57.345 -0.003 0.000 1.271 16 W CB -0.124 29.320 29.460 -0.026 0.000 1.114 16 W HN 0.052 nan 8.180 nan 0.000 0.559 17 R N 0.296 120.924 120.500 0.213 0.000 2.092 17 R HA -0.166 4.174 4.340 -0.000 0.000 0.231 17 R C 2.097 178.523 176.300 0.211 0.000 1.119 17 R CA 1.339 57.527 56.100 0.146 0.000 0.970 17 R CB -1.004 29.409 30.300 0.189 0.000 0.864 17 R HN 0.278 nan 8.270 nan 0.000 0.440 18 F N 1.288 121.265 119.950 0.045 0.000 2.069 18 F HA -0.262 4.265 4.527 -0.000 0.000 0.298 18 F C 2.059 177.851 175.800 -0.013 0.000 1.113 18 F CA 1.127 59.145 58.000 0.029 0.000 1.214 18 F CB -0.083 38.896 39.000 -0.034 0.000 0.978 18 F HN 0.008 nan 8.300 nan 0.000 0.474 19 L N -0.132 121.145 121.223 0.090 0.000 2.042 19 L HA -0.273 4.067 4.340 -0.000 0.000 0.210 19 L C 2.335 179.217 176.870 0.020 0.000 1.076 19 L CA 1.810 56.623 54.840 -0.044 0.000 0.749 19 L CB -1.127 40.791 42.059 -0.235 0.000 0.893 19 L HN 0.188 nan 8.230 nan 0.000 0.432 20 T N -0.452 114.099 114.554 -0.004 0.000 2.674 20 T HA -0.174 4.176 4.350 -0.000 0.000 0.265 20 T C 1.577 176.165 174.700 -0.187 0.000 1.039 20 T CA 1.659 63.662 62.100 -0.162 0.000 1.150 20 T CB -0.351 68.288 68.868 -0.382 0.000 0.864 20 T HN 0.194 nan 8.240 nan 0.000 0.427 21 F N 0.549 120.554 119.950 0.092 0.000 2.416 21 F HA 0.246 4.773 4.527 -0.000 0.000 0.296 21 F C 2.567 178.415 175.800 0.080 0.000 1.099 21 F CA 0.240 58.280 58.000 0.067 0.000 1.427 21 F CB -0.028 38.997 39.000 0.041 0.000 1.079 21 F HN 0.230 nan 8.300 nan 0.000 0.536 22 G N -0.926 108.052 108.800 0.296 0.000 2.796 22 G HA2 0.064 4.024 3.960 -0.000 0.000 0.210 22 G HA3 0.064 4.024 3.960 -0.000 0.000 0.210 22 G C 1.083 176.060 174.900 0.128 0.000 1.146 22 G CA 0.455 45.705 45.100 0.248 0.000 0.779 22 G HN 0.267 nan 8.290 nan 0.000 0.535 23 L N -0.810 120.460 121.223 0.078 0.000 2.658 23 L HA 0.618 4.958 4.340 -0.000 0.000 0.201 23 L C 2.596 179.477 176.870 0.018 0.000 1.050 23 L CA 1.378 56.233 54.840 0.024 0.000 0.893 23 L CB -0.507 41.536 42.059 -0.026 0.000 1.503 23 L HN 0.013 nan 8.230 nan 0.000 0.485 24 A N 0.340 123.168 122.820 0.012 0.000 1.855 24 A HA -0.041 4.279 4.320 -0.000 0.000 0.215 24 A C 2.116 179.702 177.584 0.004 0.000 1.191 24 A CA 2.030 54.068 52.037 0.001 0.000 0.613 24 A CB -0.943 18.053 19.000 -0.007 0.000 0.829 24 A HN 0.432 nan 8.150 nan 0.000 0.442 25 L N -0.575 120.658 121.223 0.018 0.000 2.056 25 L HA -0.087 4.253 4.340 -0.000 0.000 0.207 25 L C -0.499 176.399 176.870 0.046 0.000 1.078 25 L CA 1.119 55.984 54.840 0.041 0.000 0.749 25 L CB -1.487 40.628 42.059 0.093 0.000 0.901 25 L HN 0.222 nan 8.230 nan 0.000 0.433 26 P HA -0.163 nan 4.420 nan 0.000 0.215 26 P C 1.800 179.106 177.300 0.010 0.000 1.157 26 P CA 1.528 64.651 63.100 0.038 0.000 0.874 26 P CB 0.055 31.783 31.700 0.047 0.000 0.790 27 S N -0.807 114.895 115.700 0.003 0.000 2.374 27 S HA -0.133 4.337 4.470 -0.000 0.000 0.227 27 S C 1.986 176.566 174.600 -0.034 0.000 1.037 27 S CA 1.359 59.549 58.200 -0.017 0.000 1.024 27 S CB -1.260 61.929 63.200 -0.018 0.000 0.861 27 S HN -0.027 nan 8.310 nan 0.000 0.456 28 V N 1.594 121.490 119.914 -0.029 0.000 2.515 28 V HA -0.135 3.985 4.120 -0.000 0.000 0.250 28 V C 2.531 178.588 176.094 -0.062 0.000 1.058 28 V CA 1.504 63.774 62.300 -0.050 0.000 1.064 28 V CB -1.080 30.724 31.823 -0.032 0.000 0.675 28 V HN 0.539 nan 8.190 nan 0.000 0.461 29 A N -0.203 122.598 122.820 -0.031 0.000 1.898 29 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 29 A C 2.193 179.747 177.584 -0.049 0.000 1.181 29 A CA 1.494 53.516 52.037 -0.026 0.000 0.620 29 A CB -0.450 18.552 19.000 0.004 0.000 0.819 29 A HN 0.473 nan 8.150 nan 0.000 0.442 30 L N -0.728 120.468 121.223 -0.045 0.000 1.989 30 L HA -0.272 4.068 4.340 -0.000 0.000 0.211 30 L C 2.725 179.534 176.870 -0.102 0.000 1.071 30 L CA 1.527 56.333 54.840 -0.057 0.000 0.749 30 L CB -0.750 41.284 42.059 -0.042 0.000 0.890 30 L HN 0.469 nan 8.230 nan 0.000 0.431 31 C N -0.813 118.416 119.300 -0.118 0.000 2.422 31 C HA -0.149 4.311 4.460 -0.000 0.000 0.279 31 C C 2.921 177.749 174.990 -0.270 0.000 1.305 31 C CA 1.346 60.261 59.018 -0.171 0.000 1.757 31 C CB -0.971 26.677 27.740 -0.153 0.000 1.962 31 C HN 0.553 nan 8.230 nan 0.000 0.499 32 T N 0.884 115.278 114.554 -0.266 0.000 2.737 32 T HA -0.102 4.248 4.350 -0.000 0.000 0.265 32 T C 1.874 176.381 174.700 -0.322 0.000 1.038 32 T CA 0.834 62.692 62.100 -0.404 0.000 1.144 32 T CB -0.284 68.431 68.868 -0.255 0.000 0.866 32 T HN 0.363 nan 8.240 nan 0.000 0.434 33 L N 2.147 123.280 121.223 -0.150 0.000 1.970 33 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 33 L C 2.475 179.272 176.870 -0.122 0.000 1.071 33 L CA 1.880 56.679 54.840 -0.068 0.000 0.751 33 L CB -1.035 40.997 42.059 -0.046 0.000 0.889 33 L HN 0.400 nan 8.230 nan 0.000 0.432 34 N N -0.819 117.765 118.700 -0.193 0.000 2.094 34 N HA -0.205 4.535 4.740 -0.000 0.000 0.191 34 N C 1.753 177.002 175.510 -0.434 0.000 1.023 34 N CA 1.920 54.778 53.050 -0.321 0.000 0.857 34 N CB 0.161 38.477 38.487 -0.284 0.000 1.013 34 N HN 0.277 nan 8.380 nan 0.000 0.426 35 S N -0.338 115.135 115.700 -0.378 0.000 2.356 35 S HA -0.074 4.396 4.470 -0.000 0.000 0.223 35 S C 0.368 174.989 174.600 0.035 0.000 1.032 35 S CA 0.809 58.802 58.200 -0.345 0.000 1.005 35 S CB -0.266 62.467 63.200 -0.779 0.000 0.867 35 S HN 0.460 nan 8.310 nan 0.000 0.449 36 W N 1.577 122.836 121.300 -0.067 0.000 1.603 36 W HA 0.470 5.130 4.660 -0.000 0.000 0.392 36 W C 0.432 176.939 176.519 -0.022 0.000 0.661 36 W CA -0.631 56.696 57.345 -0.031 0.000 2.021 36 W CB 0.273 29.719 29.460 -0.023 0.000 1.759 36 W HN 0.239 nan 8.180 nan 0.000 0.334 37 L N -0.766 120.601 121.223 0.241 0.000 1.301 37 L HA -0.009 4.331 4.340 -0.000 0.000 0.088 37 L C 1.448 178.478 176.870 0.267 0.000 1.466 37 L CA 0.689 55.632 54.840 0.171 0.000 1.141 37 L CB -0.322 41.783 42.059 0.077 0.000 2.338 37 L HN -0.018 nan 8.230 nan 0.000 0.453 38 H N 1.030 120.159 119.070 0.099 0.000 2.563 38 H HA 0.292 4.848 4.556 -0.000 0.000 0.272 38 H C 1.601 177.000 175.328 0.119 0.000 1.005 38 H CA 0.558 56.658 56.048 0.086 0.000 1.171 38 H CB -0.785 29.016 29.762 0.065 0.000 1.351 38 H HN 0.518 nan 8.280 nan 0.000 0.602 39 S N -0.277 115.591 115.700 0.281 0.000 2.106 39 S HA 0.229 4.699 4.470 -0.000 0.000 0.185 39 S C 1.038 175.722 174.600 0.140 0.000 1.399 39 S CA -0.086 58.261 58.200 0.245 0.000 1.494 39 S CB -0.690 62.678 63.200 0.281 0.000 0.576 39 S HN 0.597 nan 8.310 nan 0.000 0.391 40 G N 1.305 110.136 108.800 0.052 0.000 3.255 40 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.673 40 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.673 40 G C -0.558 174.377 174.900 0.059 0.000 0.995 40 G CA -0.109 44.971 45.100 -0.033 0.000 0.988 40 G HN 0.919 nan 8.290 nan 0.000 0.540 41 H N 2.205 121.284 119.070 0.015 0.000 3.192 41 H HA 0.120 4.676 4.556 -0.000 0.000 0.295 41 H C 1.603 176.942 175.328 0.018 0.000 0.943 41 H CA 0.623 56.679 56.048 0.014 0.000 1.416 41 H CB 0.297 30.058 29.762 -0.002 0.000 1.434 41 H HN 0.583 nan 8.280 nan 0.000 0.565 42 R N 1.698 122.286 120.500 0.147 0.000 2.560 42 R HA 0.114 4.454 4.340 -0.000 0.000 0.270 42 R C 0.716 177.055 176.300 0.066 0.000 1.074 42 R CA -0.605 55.548 56.100 0.088 0.000 1.140 42 R CB 1.022 31.365 30.300 0.072 0.000 1.073 42 R HN 0.591 nan 8.270 nan 0.000 0.527 43 E N 3.284 123.512 120.200 0.046 0.000 2.217 43 E HA -0.025 4.325 4.350 -0.000 0.000 0.279 43 E C -0.376 176.235 176.600 0.019 0.000 1.068 43 E CA -0.282 56.133 56.400 0.024 0.000 0.882 43 E CB 0.556 30.268 29.700 0.021 0.000 1.039 43 E HN 0.399 nan 8.360 nan 0.000 0.418 44 R N 4.905 125.397 120.500 -0.014 0.000 2.537 44 R HA 0.094 4.434 4.340 -0.000 0.000 0.281 44 R C -2.060 174.266 176.300 0.043 0.000 0.988 44 R CA -0.833 55.266 56.100 -0.002 0.000 1.077 44 R CB -0.202 30.015 30.300 -0.138 0.000 0.932 44 R HN 0.135 nan 8.270 nan 0.000 0.409 45 P HA 0.127 nan 4.420 nan 0.000 0.276 45 P C -0.634 176.809 177.300 0.237 0.000 1.244 45 P CA -0.496 62.698 63.100 0.157 0.000 0.801 45 P CB 0.841 32.636 31.700 0.158 0.000 1.006 46 A N 2.143 125.071 122.820 0.180 0.000 2.520 46 A HA 0.107 4.427 4.320 -0.000 0.000 0.235 46 A C -0.088 177.672 177.584 0.293 0.000 1.065 46 A CA -0.180 51.986 52.037 0.215 0.000 0.764 46 A CB -0.691 18.381 19.000 0.120 0.000 1.002 46 A HN 0.592 nan 8.150 nan 0.000 0.502 47 F N 2.119 122.192 119.950 0.206 0.000 2.438 47 F HA 0.582 5.109 4.527 -0.000 0.000 0.356 47 F C -0.231 175.544 175.800 -0.041 0.000 1.099 47 F CA -0.206 57.833 58.000 0.065 0.000 1.185 47 F CB 0.353 39.356 39.000 0.006 0.000 1.115 47 F HN 0.385 nan 8.300 nan 0.000 0.526 48 I N 8.159 128.162 120.570 -0.946 0.000 2.499 48 I HA 0.283 4.453 4.170 -0.000 0.000 0.288 48 I C -2.100 173.217 176.117 -1.334 0.000 1.048 48 I CA -2.061 58.633 61.300 -1.009 0.000 1.062 48 I CB 2.169 39.628 38.000 -0.902 0.000 1.238 48 I HN 0.441 nan 8.210 nan 0.000 0.426 49 P HA 0.076 nan 4.420 nan 0.000 0.228 49 P C -0.680 176.336 177.300 -0.474 0.000 1.748 49 P CA -0.227 62.463 63.100 -0.684 0.000 0.909 49 P CB -0.671 30.839 31.700 -0.317 0.000 1.882 50 Y N 0.433 120.538 120.300 -0.325 0.000 2.903 50 Y HA -0.137 4.413 4.550 -0.000 0.000 0.338 50 Y C 2.232 178.045 175.900 -0.145 0.000 1.265 50 Y CA 0.840 58.874 58.100 -0.110 0.000 1.532 50 Y CB -0.013 38.417 38.460 -0.050 0.000 1.293 50 Y HN 0.345 nan 8.280 nan 0.000 0.609 51 H N 1.596 120.848 119.070 0.303 0.000 2.563 51 H HA -0.046 4.510 4.556 -0.000 0.000 0.264 51 H C 1.485 176.914 175.328 0.169 0.000 0.957 51 H CA 0.980 57.126 56.048 0.165 0.000 1.173 51 H CB 0.308 30.145 29.762 0.125 0.000 1.420 51 H HN 0.777 nan 8.280 nan 0.000 0.551 52 H N -0.581 118.575 119.070 0.143 0.000 2.539 52 H HA 0.222 4.778 4.556 -0.000 0.000 0.267 52 H C 0.440 175.797 175.328 0.050 0.000 0.982 52 H CA 0.014 56.103 56.048 0.068 0.000 1.146 52 H CB -0.051 29.723 29.762 0.021 0.000 1.382 52 H HN 0.164 nan 8.280 nan 0.000 0.577 53 L N -0.205 120.889 121.223 -0.216 0.000 2.257 53 L HA 0.407 4.747 4.340 -0.000 0.000 0.257 53 L C 0.312 177.152 176.870 -0.050 0.000 1.033 53 L CA -1.656 53.076 54.840 -0.179 0.000 0.835 53 L CB 1.406 43.314 42.059 -0.250 0.000 1.398 53 L HN -0.120 nan 8.230 nan 0.000 0.429 54 R N 0.766 121.266 120.500 0.000 0.000 3.301 54 R HA -0.144 4.196 4.340 -0.000 0.000 0.249 54 R C -0.557 175.755 176.300 0.019 0.000 0.964 54 R CA 0.337 56.459 56.100 0.036 0.000 0.653 54 R CB -1.968 28.360 30.300 0.046 0.000 1.043 54 R HN 0.292 nan 8.270 nan 0.000 0.454 55 I N 1.143 121.725 120.570 0.020 0.000 2.618 55 I HA -0.013 4.157 4.170 -0.000 0.000 0.284 55 I C 0.790 176.872 176.117 -0.058 0.000 1.146 55 I CA 0.621 61.918 61.300 -0.004 0.000 1.425 55 I CB 0.495 38.502 38.000 0.012 0.000 1.383 55 I HN 0.149 nan 8.210 nan 0.000 0.562 56 R N 4.721 125.168 120.500 -0.087 0.000 2.545 56 R HA 0.202 4.542 4.340 -0.000 0.000 0.289 56 R C 0.688 176.905 176.300 -0.139 0.000 1.327 56 R CA -0.230 55.765 56.100 -0.175 0.000 1.040 56 R CB 1.234 31.438 30.300 -0.160 0.000 1.176 56 R HN 0.732 nan 8.270 nan 0.000 0.518 57 T N -1.864 112.600 114.554 -0.150 0.000 3.037 57 T HA 0.172 4.522 4.350 -0.000 0.000 0.251 57 T C 0.614 175.234 174.700 -0.134 0.000 1.079 57 T CA 0.297 62.331 62.100 -0.110 0.000 1.067 57 T CB 0.813 69.637 68.868 -0.074 0.000 0.948 57 T HN 0.342 nan 8.240 nan 0.000 0.496 58 K N 1.261 121.536 120.400 -0.209 0.000 2.557 58 K HA 0.537 4.857 4.320 -0.000 0.000 0.261 58 K C -3.289 173.110 176.600 -0.336 0.000 0.932 58 K CA -1.608 54.554 56.287 -0.207 0.000 0.829 58 K CB 1.710 34.112 32.500 -0.162 0.000 1.358 58 K HN -0.138 nan 8.250 nan 0.000 0.430 59 P HA 0.164 nan 4.420 nan 0.000 0.272 59 P C -0.859 176.185 177.300 -0.426 0.000 1.223 59 P CA -0.098 62.795 63.100 -0.344 0.000 0.784 59 P CB 0.273 31.855 31.700 -0.198 0.000 0.923 60 F N -0.153 119.542 119.950 -0.424 0.000 2.450 60 F HA 0.057 4.584 4.527 -0.000 0.000 0.339 60 F C 1.568 176.940 175.800 -0.713 0.000 1.146 60 F CA 0.287 57.812 58.000 -0.792 0.000 1.267 60 F CB 0.333 38.454 39.000 -1.465 0.000 1.178 60 F HN 0.196 nan 8.300 nan 0.000 0.585 61 S N 1.734 117.233 115.700 -0.336 0.000 2.667 61 S HA 0.120 4.590 4.470 -0.000 0.000 0.251 61 S C -1.082 173.645 174.600 0.211 0.000 1.075 61 S CA -0.394 57.813 58.200 0.012 0.000 1.130 61 S CB -0.869 62.444 63.200 0.189 0.000 0.795 61 S HN 0.569 nan 8.310 nan 0.000 0.462 62 W N -1.805 119.579 121.300 0.141 0.000 3.025 62 W HA 0.721 5.381 4.660 -0.000 0.000 0.343 62 W C 0.374 176.921 176.519 0.046 0.000 1.246 62 W CA -0.512 56.876 57.345 0.071 0.000 1.178 62 W CB -0.140 29.350 29.460 0.049 0.000 1.463 62 W HN 0.238 nan 8.180 nan 0.000 0.578 63 G N 1.730 110.677 108.800 0.245 0.000 2.582 63 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.288 63 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.288 63 G C 0.399 175.326 174.900 0.044 0.000 1.247 63 G CA 1.278 46.450 45.100 0.120 0.000 0.972 63 G HN 1.378 nan 8.290 nan 0.000 0.557 64 D N 0.881 121.311 120.400 0.050 0.000 2.349 64 D HA 0.371 5.011 4.640 -0.000 0.000 0.224 64 D C 1.798 178.103 176.300 0.009 0.000 1.029 64 D CA 1.337 55.363 54.000 0.044 0.000 0.879 64 D CB -0.311 40.538 40.800 0.083 0.000 0.906 64 D HN 2.216 nan 8.370 nan 0.000 0.528 65 G N 0.605 109.381 108.800 -0.041 0.000 2.213 65 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.236 65 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.236 65 G C 0.883 175.763 174.900 -0.034 0.000 0.991 65 G CA 0.241 45.279 45.100 -0.103 0.000 0.629 65 G HN 0.496 nan 8.290 nan 0.000 0.517 66 N N -0.226 118.502 118.700 0.048 0.000 2.159 66 N HA 0.236 4.976 4.740 -0.000 0.000 0.217 66 N C -0.000 175.463 175.510 -0.077 0.000 1.223 66 N CA 0.033 53.077 53.050 -0.011 0.000 0.896 66 N CB 0.400 38.814 38.487 -0.122 0.000 1.064 66 N HN 0.556 nan 8.380 nan 0.000 0.518 67 H N -0.671 118.420 119.070 0.036 0.000 2.489 67 H HA 0.324 4.880 4.556 -0.000 0.000 0.343 67 H C 0.167 175.464 175.328 -0.052 0.000 1.086 67 H CA -0.627 55.378 56.048 -0.072 0.000 1.198 67 H CB 1.387 31.043 29.762 -0.178 0.000 1.490 67 H HN 0.042 nan 8.280 nan 0.000 0.504 68 T N -0.584 114.007 114.554 0.062 0.000 2.766 68 T HA -0.010 4.340 4.350 -0.000 0.000 0.295 68 T C 1.315 176.095 174.700 0.133 0.000 1.024 68 T CA -0.448 61.571 62.100 -0.136 0.000 1.018 68 T CB 0.535 69.436 68.868 0.055 0.000 1.002 68 T HN 0.517 nan 8.240 nan 0.000 0.532 69 F N 0.132 119.987 119.950 -0.159 0.000 2.126 69 F HA 0.118 4.645 4.527 -0.000 0.000 0.299 69 F C 1.249 176.625 175.800 -0.707 0.000 1.096 69 F CA 1.217 58.797 58.000 -0.699 0.000 1.255 69 F CB -0.048 38.276 39.000 -1.127 0.000 0.997 69 F HN 0.553 nan 8.300 nan 0.000 0.479 70 F N -1.143 118.859 119.950 0.087 0.000 2.963 70 F HA 0.163 4.690 4.527 -0.000 0.000 0.321 70 F C 0.080 175.915 175.800 0.057 0.000 1.234 70 F CA -0.775 57.245 58.000 0.032 0.000 1.296 70 F CB -0.800 38.240 39.000 0.067 0.000 0.981 70 F HN -0.176 nan 8.300 nan 0.000 0.507 71 H N 1.884 121.020 119.070 0.111 0.000 3.125 71 H HA -0.034 4.522 4.556 -0.000 0.000 0.310 71 H C -0.018 175.379 175.328 0.115 0.000 0.980 71 H CA 0.481 56.605 56.048 0.127 0.000 1.422 71 H CB 0.346 30.210 29.762 0.170 0.000 1.432 71 H HN 0.193 nan 8.280 nan 0.000 0.577 72 N N 6.189 124.619 118.700 -0.451 0.000 2.518 72 N HA 0.206 4.946 4.740 -0.000 0.000 0.254 72 N C -2.201 173.029 175.510 -0.466 0.000 0.979 72 N CA -2.488 50.376 53.050 -0.311 0.000 0.930 72 N CB 1.607 40.015 38.487 -0.132 0.000 1.152 72 N HN 0.389 nan 8.380 nan 0.000 0.505 73 P HA -0.132 nan 4.420 nan 0.000 0.217 73 P C 1.283 178.585 177.300 0.004 0.000 1.148 73 P CA 0.953 64.013 63.100 -0.067 0.000 0.828 73 P CB 0.403 32.150 31.700 0.077 0.000 0.783 74 R N -0.061 120.406 120.500 -0.055 0.000 2.090 74 R HA -0.046 4.294 4.340 -0.000 0.000 0.228 74 R C 1.553 177.843 176.300 -0.016 0.000 1.110 74 R CA 1.871 57.931 56.100 -0.067 0.000 0.973 74 R CB -0.328 29.887 30.300 -0.143 0.000 0.869 74 R HN 0.212 nan 8.270 nan 0.000 0.440 75 V N -3.161 116.774 119.914 0.035 0.000 3.451 75 V HA 0.327 4.447 4.120 -0.000 0.000 0.288 75 V C -0.426 175.808 176.094 0.232 0.000 1.502 75 V CA -0.489 61.905 62.300 0.158 0.000 1.026 75 V CB 0.394 32.245 31.823 0.047 0.000 0.840 75 V HN -0.025 nan 8.190 nan 0.000 0.437 76 N N 3.744 122.505 118.700 0.101 0.000 2.558 76 N HA 0.477 5.217 4.740 -0.000 0.000 0.242 76 N C -2.970 172.562 175.510 0.036 0.000 0.979 76 N CA -1.189 51.892 53.050 0.053 0.000 0.931 76 N CB 1.744 40.234 38.487 0.006 0.000 1.122 76 N HN 0.359 nan 8.380 nan 0.000 0.508 77 P HA 0.198 nan 4.420 nan 0.000 0.277 77 P C 0.256 177.453 177.300 -0.172 0.000 1.240 77 P CA -0.367 62.476 63.100 -0.429 0.000 0.798 77 P CB 1.373 32.505 31.700 -0.946 0.000 0.979 78 L N 2.914 124.008 121.223 -0.215 0.000 2.472 78 L HA 0.132 4.472 4.340 -0.000 0.000 0.260 78 L C -0.959 175.811 176.870 -0.167 0.000 1.209 78 L CA -1.742 52.982 54.840 -0.194 0.000 0.817 78 L CB -0.501 41.406 42.059 -0.252 0.000 1.106 78 L HN 0.229 nan 8.230 nan 0.000 0.479 79 P HA -0.179 nan 4.420 nan 0.000 0.217 79 P C 1.125 178.449 177.300 0.040 0.000 1.148 79 P CA 1.499 64.607 63.100 0.012 0.000 0.834 79 P CB -0.060 31.622 31.700 -0.030 0.000 0.783 80 T N -5.509 108.982 114.554 -0.105 0.000 3.086 80 T HA 0.524 4.874 4.350 -0.000 0.000 0.250 80 T C 0.822 175.285 174.700 -0.396 0.000 1.074 80 T CA 0.105 62.129 62.100 -0.126 0.000 0.988 80 T CB -0.150 68.659 68.868 -0.098 0.000 0.988 80 T HN 0.313 nan 8.240 nan 0.000 0.530 81 G N 0.375 108.623 108.800 -0.919 0.000 2.384 81 G HA2 0.082 4.042 3.960 -0.000 0.000 0.668 81 G HA3 0.082 4.042 3.960 -0.000 0.000 0.668 81 G C -1.159 173.262 174.900 -0.798 0.000 1.280 81 G CA -1.185 42.942 45.100 -1.621 0.000 0.992 81 G HN 0.259 nan 8.290 nan 0.000 0.512 82 Y N 1.148 121.147 120.300 -0.502 0.000 2.457 82 Y HA 0.393 4.943 4.550 -0.000 0.000 0.341 82 Y C 1.594 177.420 175.900 -0.123 0.000 1.240 82 Y CA 0.574 58.553 58.100 -0.201 0.000 1.437 82 Y CB 0.494 38.893 38.460 -0.101 0.000 1.328 82 Y HN 0.546 nan 8.280 nan 0.000 0.588 83 E N 1.595 121.887 120.200 0.154 0.000 2.349 83 E HA 0.121 4.471 4.350 -0.000 0.000 0.262 83 E C -0.261 176.387 176.600 0.081 0.000 1.088 83 E CA -0.961 55.501 56.400 0.104 0.000 0.899 83 E CB 0.715 30.516 29.700 0.169 0.000 1.044 83 E HN 0.394 nan 8.360 nan 0.000 0.420 84 K N 0.000 120.432 120.400 0.053 0.000 2.780 84 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 84 K CA 0.000 56.308 56.287 0.036 0.000 0.838 84 K CB 0.000 32.516 32.500 0.027 0.000 1.064 84 K HN 0.000 nan 8.250 nan 0.000 0.543