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 2eij_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 0.000 177.566 177.584 -0.030 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.019 0.000 0.836 1 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 2 S N -1.554 114.125 115.700 -0.036 0.000 2.817 2 S HA 0.543 5.013 4.470 -0.000 0.000 0.262 2 S C 0.834 175.408 174.600 -0.044 0.000 1.051 2 S CA 1.641 59.808 58.200 -0.055 0.000 1.185 2 S CB -0.446 62.711 63.200 -0.072 0.000 1.152 2 S HN 2.663 nan 8.310 nan 0.000 0.653 3 A N 1.224 124.025 122.820 -0.032 0.000 4.513 3 A HA 0.131 4.451 4.320 -0.000 0.000 0.285 3 A C 0.991 178.553 177.584 -0.036 0.000 2.175 3 A CA 0.903 52.920 52.037 -0.033 0.000 0.750 3 A CB -1.917 17.060 19.000 -0.039 0.000 1.185 3 A HN 1.958 nan 8.150 nan 0.000 0.384 4 A N -2.179 120.615 122.820 -0.045 0.000 2.395 4 A HA 0.387 4.707 4.320 -0.000 0.000 0.221 4 A C 0.475 178.027 177.584 -0.053 0.000 2.886 4 A CA 1.110 53.121 52.037 -0.043 0.000 1.593 4 A CB -0.732 18.246 19.000 -0.036 0.000 0.171 4 A HN 0.873 nan 8.150 nan 0.000 0.569 5 K N -1.410 118.949 120.400 -0.068 0.000 3.705 5 K HA 0.755 5.075 4.320 -0.000 0.000 0.259 5 K C 1.285 177.843 176.600 -0.071 0.000 0.995 5 K CA -0.044 56.190 56.287 -0.089 0.000 1.722 5 K CB 0.402 32.815 32.500 -0.146 0.000 3.149 5 K HN 0.526 nan 8.250 nan 0.000 0.897 6 G N -0.232 108.522 108.800 -0.076 0.000 4.314 6 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.166 6 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.166 6 G C 0.331 175.237 174.900 0.010 0.000 1.213 6 G CA 0.769 45.849 45.100 -0.033 0.000 1.027 6 G HN 0.580 nan 8.290 nan 0.000 0.352 7 D N 0.457 120.836 120.400 -0.036 0.000 2.779 7 D HA -0.427 4.213 4.640 -0.000 0.000 0.587 7 D C 1.402 177.729 176.300 0.045 0.000 0.565 7 D CA 3.388 57.369 54.000 -0.031 0.000 1.496 7 D CB -0.882 39.843 40.800 -0.125 0.000 0.194 7 D HN 0.675 nan 8.370 nan 0.000 0.195 8 H N -2.429 116.597 119.070 -0.073 0.000 4.184 8 H HA -0.233 4.323 4.556 -0.000 0.000 0.200 8 H C 1.469 176.788 175.328 -0.016 0.000 0.912 8 H CA 1.766 57.790 56.048 -0.040 0.000 1.218 8 H CB -1.452 28.289 29.762 -0.034 0.000 1.119 8 H HN 0.372 nan 8.280 nan 0.000 0.340 9 G N -0.661 108.174 108.800 0.059 0.000 2.448 9 G HA2 0.260 4.220 3.960 -0.000 0.000 0.219 9 G HA3 0.260 4.220 3.960 -0.000 0.000 0.219 9 G C 0.838 175.753 174.900 0.025 0.000 1.127 9 G CA 0.998 46.123 45.100 0.041 0.000 0.766 9 G HN 0.825 nan 8.290 nan 0.000 0.552 13 A N -0.367 122.552 122.820 0.165 0.000 1.933 13 A HA -0.003 4.317 4.320 -0.000 0.000 0.218 13 A C 2.223 179.903 177.584 0.159 0.000 1.175 13 A CA 2.286 54.422 52.037 0.166 0.000 0.628 13 A CB -0.470 18.588 19.000 0.097 0.000 0.814 13 A HN 0.625 nan 8.150 nan 0.000 0.444 14 R N -0.941 119.628 120.500 0.115 0.000 2.096 14 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 14 R C 2.124 178.500 176.300 0.126 0.000 1.127 14 R CA 1.942 58.104 56.100 0.102 0.000 0.968 14 R CB -0.481 29.863 30.300 0.072 0.000 0.861 14 R HN 0.502 nan 8.270 nan 0.000 0.440 15 T N -0.537 114.062 114.554 0.074 0.000 2.777 15 T HA -0.151 4.199 4.350 -0.000 0.000 0.266 15 T C 1.097 175.700 174.700 -0.161 0.000 1.040 15 T CA 1.516 63.586 62.100 -0.050 0.000 1.141 15 T CB -0.262 68.469 68.868 -0.228 0.000 0.868 15 T HN 0.451 nan 8.240 nan 0.000 0.444 16 W N 1.531 122.845 121.300 0.024 0.000 2.425 16 W HA 0.106 4.766 4.660 -0.000 0.000 0.277 16 W C 2.663 179.172 176.519 -0.016 0.000 1.231 16 W CA 0.114 57.451 57.345 -0.012 0.000 1.248 16 W CB -0.081 29.357 29.460 -0.037 0.000 1.117 16 W HN 0.053 nan 8.180 nan 0.000 0.568 17 R N 0.176 120.781 120.500 0.175 0.000 2.093 17 R HA -0.123 4.217 4.340 -0.000 0.000 0.224 17 R C 2.079 178.471 176.300 0.154 0.000 1.101 17 R CA 1.122 57.271 56.100 0.082 0.000 0.979 17 R CB -1.000 29.374 30.300 0.125 0.000 0.877 17 R HN 0.276 nan 8.270 nan 0.000 0.441 18 F N 1.239 121.197 119.950 0.014 0.000 2.095 18 F HA -0.240 4.287 4.527 -0.000 0.000 0.298 18 F C 1.984 177.770 175.800 -0.024 0.000 1.104 18 F CA 0.968 58.977 58.000 0.014 0.000 1.232 18 F CB 0.038 39.012 39.000 -0.043 0.000 0.987 18 F HN 0.019 nan 8.300 nan 0.000 0.475 19 L N -0.386 120.889 121.223 0.087 0.000 2.093 19 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 19 L C 2.325 179.211 176.870 0.025 0.000 1.085 19 L CA 1.575 56.385 54.840 -0.050 0.000 0.755 19 L CB -0.995 40.932 42.059 -0.221 0.000 0.904 19 L HN 0.130 nan 8.230 nan 0.000 0.435 20 T N -0.324 114.227 114.554 -0.006 0.000 2.674 20 T HA -0.169 4.181 4.350 -0.000 0.000 0.265 20 T C 1.596 176.232 174.700 -0.106 0.000 1.039 20 T CA 1.631 63.645 62.100 -0.142 0.000 1.150 20 T CB -0.364 68.259 68.868 -0.407 0.000 0.864 20 T HN 0.194 nan 8.240 nan 0.000 0.427 21 F N 0.633 120.644 119.950 0.100 0.000 2.416 21 F HA 0.225 4.752 4.527 -0.000 0.000 0.296 21 F C 2.608 178.463 175.800 0.093 0.000 1.099 21 F CA 0.179 58.226 58.000 0.077 0.000 1.427 21 F CB -0.054 38.978 39.000 0.053 0.000 1.079 21 F HN 0.240 nan 8.300 nan 0.000 0.536 22 G N -0.729 108.263 108.800 0.319 0.000 2.662 22 G HA2 0.034 3.994 3.960 -0.000 0.000 0.212 22 G HA3 0.034 3.994 3.960 -0.000 0.000 0.212 22 G C 1.110 176.089 174.900 0.132 0.000 1.141 22 G CA 0.512 45.771 45.100 0.264 0.000 0.797 22 G HN 0.258 nan 8.290 nan 0.000 0.531 23 L N -0.663 120.610 121.223 0.083 0.000 2.691 23 L HA 0.630 4.970 4.340 -0.000 0.000 0.185 23 L C 2.663 179.552 176.870 0.030 0.000 1.081 23 L CA 1.376 56.233 54.840 0.029 0.000 0.865 23 L CB -0.641 41.405 42.059 -0.023 0.000 1.370 23 L HN 0.032 nan 8.230 nan 0.000 0.488 24 A N 0.621 123.459 122.820 0.030 0.000 1.841 24 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 24 A C 2.171 179.772 177.584 0.030 0.000 1.199 24 A CA 2.385 54.435 52.037 0.023 0.000 0.621 24 A CB -1.194 17.815 19.000 0.015 0.000 0.835 24 A HN 0.466 nan 8.150 nan 0.000 0.445 25 L N -0.657 120.599 121.223 0.055 0.000 2.083 25 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 25 L C -0.529 176.380 176.870 0.065 0.000 1.083 25 L CA 1.280 56.166 54.840 0.078 0.000 0.752 25 L CB -1.367 40.786 42.059 0.157 0.000 0.899 25 L HN 0.264 nan 8.230 nan 0.000 0.433 26 P HA -0.086 nan 4.420 nan 0.000 0.217 26 P C 1.756 179.067 177.300 0.018 0.000 1.150 26 P CA 1.170 64.298 63.100 0.047 0.000 0.832 26 P CB 0.147 31.879 31.700 0.054 0.000 0.787 27 S N -0.809 114.898 115.700 0.012 0.000 2.368 27 S HA -0.099 4.371 4.470 -0.000 0.000 0.225 27 S C 1.958 176.543 174.600 -0.025 0.000 1.030 27 S CA 1.117 59.312 58.200 -0.008 0.000 0.999 27 S CB -1.130 62.065 63.200 -0.008 0.000 0.844 27 S HN -0.029 nan 8.310 nan 0.000 0.459 28 V N 1.842 121.745 119.914 -0.019 0.000 2.427 28 V HA -0.143 3.977 4.120 -0.000 0.000 0.248 28 V C 2.576 178.640 176.094 -0.050 0.000 1.051 28 V CA 1.550 63.826 62.300 -0.039 0.000 1.048 28 V CB -1.121 30.690 31.823 -0.021 0.000 0.666 28 V HN 0.528 nan 8.190 nan 0.000 0.456 29 A N -0.262 122.545 122.820 -0.022 0.000 1.898 29 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 29 A C 2.218 179.778 177.584 -0.041 0.000 1.181 29 A CA 1.568 53.592 52.037 -0.020 0.000 0.620 29 A CB -0.469 18.536 19.000 0.007 0.000 0.819 29 A HN 0.476 nan 8.150 nan 0.000 0.442 30 L N -0.866 120.334 121.223 -0.039 0.000 2.017 30 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 30 L C 2.696 179.511 176.870 -0.090 0.000 1.073 30 L CA 1.382 56.192 54.840 -0.049 0.000 0.745 30 L CB -0.586 41.452 42.059 -0.036 0.000 0.894 30 L HN 0.481 nan 8.230 nan 0.000 0.432 31 C N -0.886 118.350 119.300 -0.107 0.000 2.435 31 C HA -0.130 4.330 4.460 -0.000 0.000 0.279 31 C C 2.878 177.724 174.990 -0.240 0.000 1.321 31 C CA 1.249 60.172 59.018 -0.158 0.000 1.752 31 C CB -0.848 26.807 27.740 -0.142 0.000 1.959 31 C HN 0.531 nan 8.230 nan 0.000 0.500 32 T N 0.890 115.305 114.554 -0.231 0.000 2.904 32 T HA -0.085 4.265 4.350 -0.000 0.000 0.267 32 T C 1.821 176.362 174.700 -0.265 0.000 1.059 32 T CA 0.753 62.645 62.100 -0.347 0.000 1.137 32 T CB -0.196 68.540 68.868 -0.220 0.000 0.879 32 T HN 0.337 nan 8.240 nan 0.000 0.467 33 L N 2.217 123.361 121.223 -0.132 0.000 1.988 33 L HA -0.066 4.274 4.340 -0.000 0.000 0.207 33 L C 2.335 179.146 176.870 -0.098 0.000 1.071 33 L CA 1.754 56.561 54.840 -0.056 0.000 0.744 33 L CB -1.192 40.845 42.059 -0.036 0.000 0.893 33 L HN 0.317 nan 8.230 nan 0.000 0.433 34 N N -0.804 117.788 118.700 -0.179 0.000 2.137 34 N HA -0.193 4.547 4.740 -0.000 0.000 0.190 34 N C 1.721 176.986 175.510 -0.408 0.000 1.017 34 N CA 1.810 54.661 53.050 -0.331 0.000 0.859 34 N CB 0.259 38.554 38.487 -0.320 0.000 1.002 34 N HN 0.285 nan 8.380 nan 0.000 0.428 35 S N -0.521 114.989 115.700 -0.317 0.000 2.357 35 S HA -0.017 4.453 4.470 -0.000 0.000 0.221 35 S C 0.538 175.180 174.600 0.071 0.000 1.031 35 S CA 0.551 58.584 58.200 -0.278 0.000 0.982 35 S CB -0.228 62.612 63.200 -0.600 0.000 0.853 35 S HN 0.456 nan 8.310 nan 0.000 0.458 36 W N 1.525 122.797 121.300 -0.047 0.000 2.666 36 W HA 0.421 5.081 4.660 -0.000 0.000 0.445 36 W C 0.676 177.189 176.519 -0.010 0.000 0.693 36 W CA -0.563 56.772 57.345 -0.018 0.000 2.192 36 W CB 0.149 29.600 29.460 -0.015 0.000 1.086 36 W HN 0.262 nan 8.180 nan 0.000 0.747 37 L N -1.311 120.060 121.223 0.246 0.000 2.249 37 L HA 0.120 4.460 4.340 -0.000 0.000 0.204 37 L C 1.602 178.650 176.870 0.298 0.000 1.135 37 L CA 0.729 55.688 54.840 0.198 0.000 1.070 37 L CB -0.159 41.972 42.059 0.120 0.000 2.194 37 L HN -0.088 nan 8.230 nan 0.000 0.504 38 H N 0.180 119.313 119.070 0.104 0.000 2.547 38 H HA 0.289 4.845 4.556 -0.000 0.000 0.266 38 H C 1.750 177.144 175.328 0.110 0.000 0.988 38 H CA 0.411 56.509 56.048 0.084 0.000 1.147 38 H CB -0.574 29.224 29.762 0.061 0.000 1.365 38 H HN 0.475 nan 8.280 nan 0.000 0.589 39 S N -0.160 115.706 115.700 0.277 0.000 2.110 39 S HA 0.162 4.632 4.470 -0.000 0.000 0.152 39 S C 1.050 175.734 174.600 0.140 0.000 1.404 39 S CA 0.028 58.370 58.200 0.238 0.000 2.390 39 S CB -0.825 62.545 63.200 0.284 0.000 0.276 39 S HN 0.590 nan 8.310 nan 0.000 0.349 40 G N 1.576 110.410 108.800 0.057 0.000 3.347 40 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.597 40 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.597 40 G C -0.579 174.366 174.900 0.074 0.000 0.831 40 G CA -0.154 44.932 45.100 -0.022 0.000 0.778 40 G HN 0.914 nan 8.290 nan 0.000 0.459 41 H N 1.952 121.033 119.070 0.017 0.000 3.192 41 H HA 0.094 4.650 4.556 -0.000 0.000 0.295 41 H C 1.543 176.882 175.328 0.017 0.000 0.943 41 H CA 0.534 56.591 56.048 0.015 0.000 1.416 41 H CB 0.387 30.149 29.762 -0.001 0.000 1.434 41 H HN 0.541 nan 8.280 nan 0.000 0.565 42 R N 2.442 123.030 120.500 0.147 0.000 2.357 42 R HA 0.065 4.405 4.340 -0.000 0.000 0.296 42 R C 0.578 176.916 176.300 0.063 0.000 1.052 42 R CA -0.662 55.490 56.100 0.087 0.000 0.988 42 R CB 1.228 31.572 30.300 0.074 0.000 1.025 42 R HN 0.627 nan 8.270 nan 0.000 0.469 43 E N 4.722 124.949 120.200 0.045 0.000 2.606 43 E HA -0.107 4.243 4.350 -0.000 0.000 0.248 43 E C -0.176 176.436 176.600 0.019 0.000 1.005 43 E CA 0.186 56.600 56.400 0.022 0.000 0.946 43 E CB 0.384 30.094 29.700 0.017 0.000 0.928 43 E HN 0.408 nan 8.360 nan 0.000 0.494 44 R N 5.308 125.801 120.500 -0.011 0.000 2.522 44 R HA 0.173 4.513 4.340 -0.000 0.000 0.284 44 R C -2.008 174.313 176.300 0.036 0.000 1.032 44 R CA -1.057 55.047 56.100 0.006 0.000 1.049 44 R CB -0.135 30.107 30.300 -0.097 0.000 0.956 44 R HN 0.189 nan 8.270 nan 0.000 0.422 45 P HA 0.050 nan 4.420 nan 0.000 0.272 45 P C -0.485 176.940 177.300 0.209 0.000 1.230 45 P CA -0.350 62.836 63.100 0.143 0.000 0.788 45 P CB 0.682 32.476 31.700 0.158 0.000 0.949 46 A N 2.440 125.360 122.820 0.166 0.000 2.520 46 A HA 0.106 4.426 4.320 -0.000 0.000 0.235 46 A C -0.062 177.701 177.584 0.298 0.000 1.065 46 A CA -0.205 51.952 52.037 0.200 0.000 0.764 46 A CB -0.652 18.417 19.000 0.116 0.000 1.002 46 A HN 0.597 nan 8.150 nan 0.000 0.502 47 F N 2.281 122.367 119.950 0.225 0.000 2.427 47 F HA 0.597 5.124 4.527 -0.000 0.000 0.352 47 F C -0.238 175.558 175.800 -0.007 0.000 1.100 47 F CA -0.304 57.770 58.000 0.125 0.000 1.191 47 F CB 0.406 39.469 39.000 0.105 0.000 1.128 47 F HN 0.388 nan 8.300 nan 0.000 0.533 48 I N 7.952 127.993 120.570 -0.881 0.000 2.478 48 I HA 0.269 4.439 4.170 -0.000 0.000 0.287 48 I C -2.223 173.115 176.117 -1.298 0.000 1.042 48 I CA -2.101 58.629 61.300 -0.952 0.000 1.067 48 I CB 2.056 39.560 38.000 -0.826 0.000 1.233 48 I HN 0.450 nan 8.210 nan 0.000 0.431 49 P HA 0.080 nan 4.420 nan 0.000 0.232 49 P C -0.836 176.139 177.300 -0.542 0.000 1.738 49 P CA -0.106 62.541 63.100 -0.755 0.000 0.948 49 P CB -0.654 30.800 31.700 -0.410 0.000 1.943 50 Y N 0.454 120.533 120.300 -0.368 0.000 2.597 50 Y HA -0.061 4.489 4.550 -0.000 0.000 0.336 50 Y C 2.226 177.982 175.900 -0.240 0.000 1.216 50 Y CA 0.616 58.605 58.100 -0.186 0.000 1.463 50 Y CB 0.152 38.527 38.460 -0.141 0.000 1.303 50 Y HN 0.352 nan 8.280 nan 0.000 0.576 51 H N 1.787 121.003 119.070 0.244 0.000 2.547 51 H HA -0.076 4.480 4.556 -0.000 0.000 0.272 51 H C 1.480 176.901 175.328 0.155 0.000 0.989 51 H CA 1.329 57.467 56.048 0.149 0.000 1.214 51 H CB 0.243 30.078 29.762 0.123 0.000 1.389 51 H HN 0.777 nan 8.280 nan 0.000 0.577 52 H N -0.883 118.273 119.070 0.142 0.000 2.539 52 H HA 0.233 4.789 4.556 -0.000 0.000 0.269 52 H C 0.520 175.881 175.328 0.055 0.000 0.980 52 H CA -0.049 56.045 56.048 0.076 0.000 1.152 52 H CB 0.030 29.812 29.762 0.034 0.000 1.407 52 H HN 0.142 nan 8.280 nan 0.000 0.564 53 L N 0.010 121.064 121.223 -0.281 0.000 2.256 53 L HA 0.417 4.757 4.340 -0.000 0.000 0.261 53 L C 0.462 177.297 176.870 -0.058 0.000 1.022 53 L CA -1.580 53.139 54.840 -0.200 0.000 0.828 53 L CB 1.259 43.156 42.059 -0.269 0.000 1.374 53 L HN -0.102 nan 8.230 nan 0.000 0.436 54 R N 0.601 121.100 120.500 -0.001 0.000 3.405 54 R HA -0.146 4.194 4.340 -0.000 0.000 0.258 54 R C -0.477 175.840 176.300 0.028 0.000 1.030 54 R CA 0.293 56.417 56.100 0.040 0.000 0.691 54 R CB -1.943 28.385 30.300 0.047 0.000 1.093 54 R HN 0.298 nan 8.270 nan 0.000 0.448 55 I N 1.053 121.641 120.570 0.031 0.000 2.775 55 I HA -0.061 4.109 4.170 -0.000 0.000 0.290 55 I C 0.816 176.907 176.117 -0.042 0.000 1.203 55 I CA 0.856 62.161 61.300 0.009 0.000 1.433 55 I CB 0.356 38.370 38.000 0.023 0.000 1.354 55 I HN 0.161 nan 8.210 nan 0.000 0.579 56 R N 4.637 125.090 120.500 -0.078 0.000 2.680 56 R HA 0.196 4.536 4.340 -0.000 0.000 0.278 56 R C 0.570 176.787 176.300 -0.138 0.000 1.582 56 R CA -0.218 55.782 56.100 -0.167 0.000 1.177 56 R CB 1.156 31.367 30.300 -0.150 0.000 1.232 56 R HN 0.737 nan 8.270 nan 0.000 0.528 57 T N -2.083 112.377 114.554 -0.156 0.000 3.014 57 T HA 0.208 4.558 4.350 -0.000 0.000 0.250 57 T C 0.582 175.199 174.700 -0.137 0.000 1.060 57 T CA 0.163 62.196 62.100 -0.111 0.000 1.040 57 T CB 0.878 69.700 68.868 -0.077 0.000 0.971 57 T HN 0.331 nan 8.240 nan 0.000 0.497 58 K N 1.640 121.911 120.400 -0.215 0.000 2.569 58 K HA 0.449 4.769 4.320 -0.000 0.000 0.259 58 K C -3.141 173.247 176.600 -0.353 0.000 0.932 58 K CA -1.583 54.574 56.287 -0.218 0.000 0.833 58 K CB 1.849 34.249 32.500 -0.167 0.000 1.340 58 K HN -0.117 nan 8.250 nan 0.000 0.429 59 P HA 0.103 nan 4.420 nan 0.000 0.271 59 P C -0.653 176.396 177.300 -0.420 0.000 1.218 59 P CA -0.012 62.876 63.100 -0.354 0.000 0.780 59 P CB 0.272 31.853 31.700 -0.198 0.000 0.901 60 F N 0.228 119.919 119.950 -0.431 0.000 2.506 60 F HA -0.010 4.517 4.527 -0.000 0.000 0.351 60 F C 1.821 177.205 175.800 -0.692 0.000 1.136 60 F CA 0.194 57.709 58.000 -0.809 0.000 1.298 60 F CB 0.134 38.248 39.000 -1.478 0.000 1.145 60 F HN 0.235 nan 8.300 nan 0.000 0.593 61 S N 2.166 117.697 115.700 -0.281 0.000 2.906 61 S HA 0.026 4.496 4.470 -0.000 0.000 0.234 61 S C -0.877 173.884 174.600 0.269 0.000 0.973 61 S CA -0.167 58.067 58.200 0.057 0.000 1.036 61 S CB -1.062 62.266 63.200 0.215 0.000 0.798 61 S HN 0.586 nan 8.310 nan 0.000 0.498 62 W N -2.203 119.180 121.300 0.137 0.000 3.025 62 W HA 0.675 5.335 4.660 -0.000 0.000 0.343 62 W C 0.394 176.937 176.519 0.040 0.000 1.246 62 W CA -0.553 56.832 57.345 0.067 0.000 1.178 62 W CB -0.097 29.390 29.460 0.045 0.000 1.463 62 W HN 0.176 nan 8.180 nan 0.000 0.578 63 G N 1.860 110.803 108.800 0.239 0.000 2.614 63 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.303 63 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.303 63 G C 0.401 175.318 174.900 0.029 0.000 1.270 63 G CA 1.461 46.619 45.100 0.096 0.000 0.988 63 G HN 1.396 nan 8.290 nan 0.000 0.551 64 D N 1.117 121.535 120.400 0.030 0.000 2.325 64 D HA 0.384 5.024 4.640 -0.000 0.000 0.225 64 D C 1.747 178.051 176.300 0.007 0.000 1.096 64 D CA 1.017 55.035 54.000 0.031 0.000 0.844 64 D CB -0.370 40.469 40.800 0.066 0.000 0.925 64 D HN 2.171 nan 8.370 nan 0.000 0.513 65 G N 0.939 109.714 108.800 -0.043 0.000 2.184 65 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.264 65 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.264 65 G C 0.924 175.816 174.900 -0.013 0.000 0.975 65 G CA 0.467 45.508 45.100 -0.098 0.000 0.642 65 G HN 0.518 nan 8.290 nan 0.000 0.536 66 N N -0.388 118.351 118.700 0.065 0.000 2.171 66 N HA 0.200 4.940 4.740 -0.000 0.000 0.212 66 N C 0.086 175.568 175.510 -0.046 0.000 1.184 66 N CA 0.028 53.090 53.050 0.020 0.000 0.888 66 N CB 0.392 38.820 38.487 -0.098 0.000 1.038 66 N HN 0.550 nan 8.380 nan 0.000 0.517 67 H N -0.626 118.437 119.070 -0.011 0.000 2.466 67 H HA 0.306 4.862 4.556 -0.000 0.000 0.338 67 H C 0.242 175.504 175.328 -0.109 0.000 1.091 67 H CA -0.640 55.328 56.048 -0.132 0.000 1.207 67 H CB 1.271 30.885 29.762 -0.246 0.000 1.466 67 H HN 0.024 nan 8.280 nan 0.000 0.493 68 T N -0.593 113.964 114.554 0.005 0.000 2.802 68 T HA -0.046 4.304 4.350 -0.000 0.000 0.305 68 T C 1.389 176.173 174.700 0.140 0.000 1.053 68 T CA -0.403 61.599 62.100 -0.163 0.000 1.058 68 T CB 0.478 69.357 68.868 0.019 0.000 0.988 68 T HN 0.526 nan 8.240 nan 0.000 0.539 69 F N 0.314 120.195 119.950 -0.116 0.000 2.120 69 F HA 0.061 4.588 4.527 -0.000 0.000 0.300 69 F C 1.222 176.602 175.800 -0.700 0.000 1.095 69 F CA 1.352 58.963 58.000 -0.648 0.000 1.249 69 F CB -0.068 38.297 39.000 -1.058 0.000 0.995 69 F HN 0.554 nan 8.300 nan 0.000 0.480 70 F N -1.168 118.838 119.950 0.093 0.000 2.893 70 F HA 0.170 4.697 4.527 -0.000 0.000 0.340 70 F C -0.010 175.825 175.800 0.058 0.000 1.300 70 F CA -0.775 57.245 58.000 0.034 0.000 1.227 70 F CB -0.667 38.373 39.000 0.066 0.000 1.044 70 F HN -0.181 nan 8.300 nan 0.000 0.512 71 H N 1.669 120.797 119.070 0.096 0.000 3.070 71 H HA 0.030 4.586 4.556 -0.000 0.000 0.313 71 H C -0.038 175.353 175.328 0.104 0.000 0.997 71 H CA 0.427 56.542 56.048 0.113 0.000 1.438 71 H CB 0.400 30.253 29.762 0.151 0.000 1.455 71 H HN 0.192 nan 8.280 nan 0.000 0.575 72 N N 6.202 124.642 118.700 -0.433 0.000 2.518 72 N HA 0.195 4.935 4.740 -0.000 0.000 0.254 72 N C -2.163 173.081 175.510 -0.444 0.000 0.979 72 N CA -2.499 50.377 53.050 -0.291 0.000 0.930 72 N CB 1.566 39.975 38.487 -0.130 0.000 1.152 72 N HN 0.422 nan 8.380 nan 0.000 0.505 73 P HA -0.141 nan 4.420 nan 0.000 0.217 73 P C 1.302 178.610 177.300 0.014 0.000 1.148 73 P CA 0.927 63.997 63.100 -0.050 0.000 0.828 73 P CB 0.396 32.147 31.700 0.086 0.000 0.783 74 R N 0.046 120.524 120.500 -0.036 0.000 2.092 74 R HA -0.063 4.277 4.340 -0.000 0.000 0.231 74 R C 1.567 177.875 176.300 0.013 0.000 1.119 74 R CA 1.892 57.969 56.100 -0.037 0.000 0.970 74 R CB -0.398 29.841 30.300 -0.102 0.000 0.864 74 R HN 0.222 nan 8.270 nan 0.000 0.440 75 V N -4.018 115.922 119.914 0.044 0.000 3.548 75 V HA 0.291 4.411 4.120 -0.000 0.000 0.279 75 V C -0.227 175.984 176.094 0.196 0.000 1.446 75 V CA -0.253 62.138 62.300 0.152 0.000 1.023 75 V CB 0.092 31.942 31.823 0.045 0.000 0.820 75 V HN 0.032 nan 8.190 nan 0.000 0.438 76 N N 4.019 122.747 118.700 0.047 0.000 2.546 76 N HA 0.468 5.208 4.740 -0.000 0.000 0.238 76 N C -2.871 172.612 175.510 -0.044 0.000 0.984 76 N CA -1.313 51.727 53.050 -0.016 0.000 0.935 76 N CB 1.688 40.123 38.487 -0.087 0.000 1.122 76 N HN 0.380 nan 8.380 nan 0.000 0.510 77 P HA 0.118 nan 4.420 nan 0.000 0.277 77 P C -0.285 176.874 177.300 -0.236 0.000 1.240 77 P CA -0.264 62.508 63.100 -0.548 0.000 0.798 77 P CB 1.504 32.564 31.700 -1.067 0.000 0.979 78 L N 3.260 124.317 121.223 -0.276 0.000 2.479 78 L HA 0.190 4.530 4.340 -0.000 0.000 0.249 78 L C -1.063 175.701 176.870 -0.175 0.000 1.178 78 L CA -1.992 52.724 54.840 -0.207 0.000 0.811 78 L CB 0.033 41.936 42.059 -0.261 0.000 1.187 78 L HN 0.206 nan 8.230 nan 0.000 0.480 79 P HA -0.142 nan 4.420 nan 0.000 0.220 79 P C 1.009 178.351 177.300 0.069 0.000 1.144 79 P CA 1.224 64.335 63.100 0.019 0.000 0.800 79 P CB 0.050 31.740 31.700 -0.016 0.000 0.772 80 T N -5.338 109.164 114.554 -0.087 0.000 3.086 80 T HA 0.511 4.861 4.350 -0.000 0.000 0.250 80 T C 0.843 175.312 174.700 -0.385 0.000 1.074 80 T CA 0.084 62.128 62.100 -0.094 0.000 0.988 80 T CB -0.173 68.644 68.868 -0.085 0.000 0.988 80 T HN 0.270 nan 8.240 nan 0.000 0.530 81 G N 0.412 108.579 108.800 -1.056 0.000 2.408 81 G HA2 0.062 4.022 3.960 -0.000 0.000 0.682 81 G HA3 0.062 4.022 3.960 -0.000 0.000 0.682 81 G C -1.055 173.311 174.900 -0.890 0.000 1.303 81 G CA -1.212 42.801 45.100 -1.812 0.000 0.966 81 G HN 0.264 nan 8.290 nan 0.000 0.560 82 Y N 1.121 121.082 120.300 -0.565 0.000 2.550 82 Y HA 0.357 4.907 4.550 -0.000 0.000 0.343 82 Y C 1.660 177.475 175.900 -0.143 0.000 1.245 82 Y CA 0.717 58.676 58.100 -0.234 0.000 1.462 82 Y CB 0.434 38.819 38.460 -0.125 0.000 1.340 82 Y HN 0.572 nan 8.280 nan 0.000 0.604 83 E N 1.308 121.586 120.200 0.131 0.000 2.342 83 E HA 0.150 4.500 4.350 -0.000 0.000 0.257 83 E C -0.308 176.338 176.600 0.076 0.000 1.150 83 E CA -0.950 55.505 56.400 0.091 0.000 0.926 83 E CB 0.683 30.472 29.700 0.148 0.000 1.074 83 E HN 0.393 nan 8.360 nan 0.000 0.449 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 0.035 0.000 0.838 84 K CB 0.000 32.517 32.500 0.027 0.000 1.064 84 K HN 0.000 nan 8.250 nan 0.000 0.543