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 1skj_1_A DATA FIRST_RESID 3 DATA SEQUENCE EEWYFGKITR RESERLLLNP ENPRGTFLVR ESETTKGAYC LSVSDFDNAK DATA SEQUENCE GLNVKHYKIR KLDSGGFYIT SRTQFSSLQQ LVAYYSKHAD GLCHRLTNVC DATA SEQUENCE PT 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 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.190 176.600 -0.684 0.000 1.382 3 E CA 0.000 55.988 56.400 -0.686 0.000 0.976 3 E CB 0.000 nan 29.700 nan 0.000 0.812 4 E N 0.543 120.506 120.200 -0.394 0.000 2.271 4 E HA -0.225 nan 4.350 nan 0.000 0.209 4 E C 0.400 177.010 176.600 0.016 0.000 1.046 4 E CA 2.661 58.958 56.400 -0.171 0.000 0.840 4 E CB -1.537 28.136 29.700 -0.045 0.000 0.738 4 E HN 0.331 8.516 8.360 -0.291 0.000 0.470 5 W N -7.496 113.885 121.300 0.136 0.000 3.180 5 W HA -0.021 nan 4.660 nan 0.000 0.254 5 W C -0.636 176.075 176.519 0.321 0.000 1.318 5 W CA -1.442 55.991 57.345 0.147 0.000 1.608 5 W CB 0.165 29.618 29.460 -0.013 0.000 1.124 5 W HN -0.376 7.410 8.180 -0.596 0.036 0.694 6 Y N 2.517 122.936 120.300 0.198 0.000 2.595 6 Y HA -0.116 nan 4.550 nan 0.000 0.347 6 Y C -1.070 174.979 175.900 0.248 0.000 1.025 6 Y CA 0.418 58.661 58.100 0.238 0.000 1.295 6 Y CB -0.633 37.775 38.460 -0.088 0.000 1.147 6 Y HN -0.358 7.839 8.280 -0.018 0.071 0.515 7 F N 6.135 125.869 119.950 -0.360 0.000 2.811 7 F HA -0.043 nan 4.527 nan 0.000 0.301 7 F C 0.241 175.810 175.800 -0.386 0.000 1.151 7 F CA -0.002 57.830 58.000 -0.280 0.000 1.412 7 F CB 0.258 39.170 39.000 -0.146 0.000 1.113 7 F HN 0.529 8.987 8.300 0.263 0.000 0.579 8 G N -0.933 107.418 108.800 -0.750 0.000 2.622 8 G HA2 -0.525 nan 3.960 nan 0.000 0.307 8 G HA3 -0.525 nan 3.960 nan 0.000 0.307 8 G C -0.242 174.614 174.900 -0.074 0.000 1.226 8 G CA 0.938 45.814 45.100 -0.374 0.000 0.997 8 G HN -0.752 6.471 8.290 -1.643 0.081 0.551 9 K N 2.358 122.768 120.400 0.017 0.000 2.589 9 K HA -0.008 nan 4.320 nan 0.000 0.204 9 K C -0.097 176.517 176.600 0.024 0.000 1.029 9 K CA -0.679 55.626 56.287 0.030 0.000 1.177 9 K CB -0.992 31.532 32.500 0.041 0.000 0.902 9 K HN 0.191 8.459 8.250 0.029 0.000 0.501 10 I N 2.169 122.760 120.570 0.034 0.000 2.775 10 I HA -0.182 nan 4.170 nan 0.000 0.290 10 I C -0.632 175.504 176.117 0.032 0.000 1.203 10 I CA 0.282 61.616 61.300 0.056 0.000 1.433 10 I CB 1.472 39.552 38.000 0.133 0.000 1.354 10 I HN -0.836 7.270 8.210 0.024 0.118 0.579 11 T N 4.575 119.144 114.554 0.025 0.000 2.860 11 T HA 0.037 nan 4.350 nan 0.000 0.299 11 T C 1.267 175.965 174.700 -0.003 0.000 1.045 11 T CA -0.829 61.273 62.100 0.003 0.000 1.071 11 T CB 1.587 70.455 68.868 -0.000 0.000 0.985 11 T HN -0.028 8.230 8.240 0.031 0.000 0.537 12 R N 2.674 123.150 120.500 -0.041 0.000 2.094 12 R HA -0.380 nan 4.340 nan 0.000 0.239 12 R C 1.977 178.281 176.300 0.007 0.000 1.137 12 R CA 4.462 60.521 56.100 -0.068 0.000 0.943 12 R CB -0.182 30.011 30.300 -0.179 0.000 0.850 12 R HN 0.446 9.078 8.270 -0.052 -0.393 0.433 13 R N -1.839 118.659 120.500 -0.004 0.000 2.091 13 R HA -0.282 nan 4.340 nan 0.000 0.238 13 R C 2.551 178.867 176.300 0.026 0.000 1.136 13 R CA 2.856 58.966 56.100 0.016 0.000 0.959 13 R CB -0.972 29.330 30.300 0.003 0.000 0.856 13 R HN 0.184 8.439 8.270 -0.024 0.000 0.437 14 E N -1.327 118.888 120.200 0.025 0.000 2.153 14 E HA -0.275 nan 4.350 nan 0.000 0.194 14 E C 2.513 179.135 176.600 0.037 0.000 0.988 14 E CA 2.943 59.363 56.400 0.034 0.000 0.811 14 E CB -0.565 29.160 29.700 0.042 0.000 0.746 14 E HN -0.164 8.207 8.360 0.018 0.000 0.466 15 S N 0.058 115.780 115.700 0.036 0.000 2.383 15 S HA -0.287 nan 4.470 nan 0.000 0.227 15 S C 2.225 176.830 174.600 0.008 0.000 1.026 15 S CA 3.821 62.026 58.200 0.008 0.000 0.981 15 S CB -0.772 62.432 63.200 0.007 0.000 0.818 15 S HN 0.059 8.381 8.310 0.039 0.011 0.472 16 E N 3.032 123.267 120.200 0.059 0.000 2.085 16 E HA -0.416 nan 4.350 nan 0.000 0.194 16 E C 2.256 178.863 176.600 0.011 0.000 0.994 16 E CA 3.161 59.583 56.400 0.037 0.000 0.801 16 E CB -0.450 29.293 29.700 0.073 0.000 0.743 16 E HN 0.003 8.417 8.360 0.090 0.000 0.453 17 R N -0.236 120.275 120.500 0.017 0.000 2.091 17 R HA -0.330 nan 4.340 nan 0.000 0.238 17 R C 2.576 178.881 176.300 0.009 0.000 1.136 17 R CA 3.089 59.197 56.100 0.013 0.000 0.959 17 R CB -0.074 30.236 30.300 0.018 0.000 0.856 17 R HN -0.152 8.133 8.270 0.025 0.000 0.437 18 L N -1.580 119.648 121.223 0.008 0.000 1.994 18 L HA -0.266 nan 4.340 nan 0.000 0.208 18 L C 2.774 179.630 176.870 -0.024 0.000 1.071 18 L CA 2.733 57.575 54.840 0.003 0.000 0.745 18 L CB -0.486 41.580 42.059 0.011 0.000 0.892 18 L HN -0.089 8.149 8.230 0.013 0.000 0.431 19 L N -2.456 118.735 121.223 -0.053 0.000 2.042 19 L HA -0.403 nan 4.340 nan 0.000 0.210 19 L C 1.376 178.228 176.870 -0.031 0.000 1.076 19 L CA 2.911 57.715 54.840 -0.060 0.000 0.749 19 L CB -0.171 41.841 42.059 -0.078 0.000 0.893 19 L HN -0.057 8.139 8.230 -0.057 0.000 0.432 20 L N -5.169 116.043 121.223 -0.018 0.000 2.456 20 L HA -0.213 nan 4.340 nan 0.000 0.224 20 L C 0.662 177.535 176.870 0.006 0.000 1.148 20 L CA 0.629 55.467 54.840 -0.004 0.000 0.825 20 L CB -0.280 41.778 42.059 -0.002 0.000 0.937 20 L HN -0.200 8.019 8.230 -0.018 0.000 0.450 21 N N 1.459 120.160 118.700 0.002 0.000 2.315 21 N HA -0.068 nan 4.740 nan 0.000 0.270 21 N C -0.790 174.725 175.510 0.008 0.000 1.329 21 N CA -0.850 52.203 53.050 0.006 0.000 0.860 21 N CB 0.090 38.580 38.487 0.004 0.000 1.095 21 N HN -0.780 7.539 8.380 -0.003 0.059 0.487 22 P HA -0.175 nan 4.420 nan 0.000 0.218 22 P C 0.018 177.318 177.300 -0.001 0.000 1.146 22 P CA 1.954 65.063 63.100 0.015 0.000 0.813 22 P CB 0.037 31.749 31.700 0.020 0.000 0.778 23 E N -3.177 117.022 120.200 -0.002 0.000 2.204 23 E HA -0.257 nan 4.350 nan 0.000 0.195 23 E C 0.555 177.147 176.600 -0.013 0.000 0.990 23 E CA 1.161 57.556 56.400 -0.008 0.000 0.821 23 E CB 0.036 29.734 29.700 -0.003 0.000 0.750 23 E HN -0.485 8.061 8.360 0.002 -0.185 0.477 24 N N 0.730 119.423 118.700 -0.012 0.000 2.440 24 N HA 0.104 nan 4.740 nan 0.000 0.265 24 N C -1.647 173.844 175.510 -0.032 0.000 1.239 24 N CA -1.001 52.038 53.050 -0.018 0.000 0.909 24 N CB -0.476 38.000 38.487 -0.019 0.000 1.066 24 N HN -0.354 7.868 8.380 -0.007 0.154 0.474 25 P HA -0.010 nan 4.420 nan 0.000 0.272 25 P C -0.379 176.859 177.300 -0.103 0.000 1.240 25 P CA -0.612 62.448 63.100 -0.067 0.000 0.791 25 P CB 0.910 32.582 31.700 -0.046 0.000 0.978 26 R N -0.281 120.106 120.500 -0.189 0.000 2.537 26 R HA -0.475 nan 4.340 nan 0.000 0.281 26 R C 1.167 177.216 176.300 -0.418 0.000 0.988 26 R CA 1.938 57.827 56.100 -0.352 0.000 1.077 26 R CB -0.001 29.965 30.300 -0.557 0.000 0.932 26 R HN 0.407 8.567 8.270 -0.183 0.000 0.409 27 G N 5.365 114.019 108.800 -0.243 0.000 2.159 27 G HA2 -0.471 nan 3.960 nan 0.000 0.256 27 G HA3 -0.471 nan 3.960 nan 0.000 0.256 27 G C -0.405 174.579 174.900 0.140 0.000 0.977 27 G CA 0.156 45.270 45.100 0.023 0.000 0.652 27 G HN 0.764 8.832 8.290 -0.188 0.109 0.531 28 T N 4.329 118.925 114.554 0.070 0.000 2.928 28 T HA 0.289 nan 4.350 nan 0.000 0.305 28 T C -1.274 173.509 174.700 0.139 0.000 1.035 28 T CA 2.575 64.731 62.100 0.093 0.000 1.145 28 T CB -0.286 68.580 68.868 -0.004 0.000 0.963 28 T HN -0.641 7.547 8.240 -0.007 0.048 0.545 29 F N 2.132 122.037 119.950 -0.075 0.000 2.626 29 F HA 1.143 nan 4.527 nan 0.000 0.311 29 F C -2.978 172.732 175.800 -0.150 0.000 1.088 29 F CA -2.459 55.478 58.000 -0.106 0.000 0.949 29 F CB 3.355 42.294 39.000 -0.102 0.000 1.322 29 F HN 0.896 9.136 8.300 -0.099 0.000 0.461 30 L N -4.293 116.821 121.223 -0.181 0.000 2.359 30 L HA 0.948 nan 4.340 nan 0.000 0.256 30 L C -2.758 174.172 176.870 0.099 0.000 1.026 30 L CA -1.828 52.853 54.840 -0.266 0.000 0.828 30 L CB 3.946 45.482 42.059 -0.871 0.000 1.406 30 L HN 0.815 9.063 8.230 0.031 0.000 0.413 31 V N -0.985 119.061 119.914 0.221 0.000 2.628 31 V HA 0.953 nan 4.120 nan 0.000 0.306 31 V C -2.587 173.565 176.094 0.097 0.000 1.045 31 V CA -2.745 59.708 62.300 0.254 0.000 0.905 31 V CB 2.976 35.022 31.823 0.371 0.000 0.997 31 V HN 0.929 9.295 8.190 0.294 0.000 0.436 32 R N 3.105 123.679 120.500 0.122 0.000 2.831 32 R HA 0.752 nan 4.340 nan 0.000 0.266 32 R C -1.106 175.321 176.300 0.211 0.000 1.051 32 R CA -2.053 54.059 56.100 0.020 0.000 0.943 32 R CB 3.035 33.348 30.300 0.021 0.000 1.228 32 R HN 0.888 9.283 8.270 0.208 0.000 0.467 33 E N -0.595 119.687 120.200 0.137 0.000 2.404 33 E HA -0.029 nan 4.350 nan 0.000 0.261 33 E C -0.662 175.935 176.600 -0.004 0.000 1.074 33 E CA 0.512 56.944 56.400 0.053 0.000 0.917 33 E CB 0.621 30.328 29.700 0.013 0.000 0.965 33 E HN 0.139 8.420 8.360 0.050 0.109 0.433 34 S N 1.963 117.620 115.700 -0.073 0.000 2.510 34 S HA -0.137 nan 4.470 nan 0.000 0.279 34 S C 0.398 174.960 174.600 -0.064 0.000 1.284 34 S CA 0.199 58.361 58.200 -0.064 0.000 1.059 34 S CB 0.520 63.677 63.200 -0.072 0.000 0.901 34 S HN 0.398 8.512 8.310 -0.178 0.089 0.491 35 E N 6.478 126.643 120.200 -0.058 0.000 2.208 35 E HA -0.143 nan 4.350 nan 0.000 0.193 35 E C 1.212 177.784 176.600 -0.046 0.000 0.988 35 E CA 2.651 59.021 56.400 -0.050 0.000 0.828 35 E CB 0.151 29.820 29.700 -0.053 0.000 0.763 35 E HN 0.612 8.931 8.360 -0.067 0.000 0.478 36 T N -7.909 106.614 114.554 -0.052 0.000 2.990 36 T HA 0.268 nan 4.350 nan 0.000 0.249 36 T C 0.356 175.034 174.700 -0.038 0.000 1.039 36 T CA 0.256 62.330 62.100 -0.043 0.000 1.036 36 T CB 0.676 69.517 68.868 -0.046 0.000 0.994 36 T HN -0.464 7.707 8.240 -0.061 0.032 0.489 37 T N 6.288 120.815 114.554 -0.045 0.000 2.809 37 T HA 0.240 nan 4.350 nan 0.000 0.296 37 T C -1.385 173.280 174.700 -0.058 0.000 1.015 37 T CA -0.067 62.009 62.100 -0.040 0.000 0.954 37 T CB 0.740 69.589 68.868 -0.031 0.000 0.950 37 T HN 0.075 8.283 8.240 -0.053 0.000 0.450 38 K N 6.209 126.583 120.400 -0.045 0.000 2.156 38 K HA 0.108 nan 4.320 nan 0.000 0.271 38 K C 0.925 177.491 176.600 -0.058 0.000 0.995 38 K CA 0.503 56.756 56.287 -0.056 0.000 0.890 38 K CB 0.652 33.130 32.500 -0.038 0.000 1.073 38 K HN 0.684 8.916 8.250 -0.030 0.000 0.454 39 G N 2.230 110.975 108.800 -0.091 0.000 2.176 39 G HA2 -0.334 nan 3.960 nan 0.000 0.253 39 G HA3 -0.334 nan 3.960 nan 0.000 0.253 39 G C -1.297 173.506 174.900 -0.161 0.000 0.979 39 G CA -0.290 44.756 45.100 -0.090 0.000 0.641 39 G HN 0.595 8.819 8.290 -0.110 0.000 0.530 40 A N -0.746 121.937 122.820 -0.228 0.000 2.350 40 A HA 0.547 nan 4.320 nan 0.000 0.318 40 A C -2.112 175.203 177.584 -0.449 0.000 1.132 40 A CA -1.088 50.813 52.037 -0.227 0.000 0.811 40 A CB 2.224 21.190 19.000 -0.055 0.000 1.313 40 A HN -0.590 7.393 8.150 -0.197 0.049 0.454 41 Y N -2.981 117.403 120.300 0.139 0.000 2.568 41 Y HA 0.741 nan 4.550 nan 0.000 0.327 41 Y C -0.847 175.115 175.900 0.104 0.000 1.163 41 Y CA -1.756 56.431 58.100 0.144 0.000 1.219 41 Y CB 3.661 42.231 38.460 0.183 0.000 1.308 41 Y HN 0.136 8.544 8.280 0.212 0.000 0.503 42 C N -0.979 118.478 119.300 0.262 0.000 2.547 42 C HA 0.646 nan 4.460 nan 0.000 0.313 42 C C -1.536 173.579 174.990 0.207 0.000 1.191 42 C CA -0.870 58.265 59.018 0.196 0.000 1.474 42 C CB 2.922 30.747 27.740 0.141 0.000 2.081 42 C HN 0.998 9.330 8.230 0.337 0.101 0.476 43 L N 4.207 125.548 121.223 0.196 0.000 2.268 43 L HA 0.441 nan 4.340 nan 0.000 0.289 43 L C -1.662 175.345 176.870 0.229 0.000 1.064 43 L CA -0.731 54.213 54.840 0.173 0.000 0.824 43 L CB 1.211 43.303 42.059 0.054 0.000 1.202 43 L HN 0.627 8.981 8.230 0.206 0.000 0.433 44 S N 7.977 123.781 115.700 0.173 0.000 2.429 44 S HA 0.528 nan 4.470 nan 0.000 0.302 44 S C -1.822 172.799 174.600 0.035 0.000 1.115 44 S CA 0.116 58.362 58.200 0.077 0.000 1.095 44 S CB 0.619 63.871 63.200 0.088 0.000 0.987 44 S HN 0.778 9.182 8.310 0.157 0.000 0.474 45 V N 5.649 125.562 119.914 -0.002 0.000 2.483 45 V HA 0.672 nan 4.120 nan 0.000 0.297 45 V C -1.115 174.973 176.094 -0.010 0.000 1.027 45 V CA -1.848 60.484 62.300 0.052 0.000 0.855 45 V CB 2.102 33.996 31.823 0.118 0.000 0.995 45 V HN 0.914 9.056 8.190 -0.081 0.000 0.424 46 S N 5.929 121.627 115.700 -0.003 0.000 2.549 46 S HA 0.422 nan 4.470 nan 0.000 0.279 46 S C -1.238 173.358 174.600 -0.007 0.000 1.321 46 S CA -0.116 58.074 58.200 -0.018 0.000 1.054 46 S CB 0.860 64.048 63.200 -0.020 0.000 0.899 46 S HN 0.884 9.104 8.310 0.027 0.107 0.497 47 D N 4.254 124.662 120.400 0.014 0.000 2.652 47 D HA 0.387 nan 4.640 nan 0.000 0.285 47 D C -2.522 173.860 176.300 0.137 0.000 1.173 47 D CA -0.877 53.155 54.000 0.054 0.000 0.981 47 D CB 4.420 45.257 40.800 0.062 0.000 1.440 47 D HN 0.473 8.844 8.370 0.002 0.000 0.485 48 F N -1.264 118.667 119.950 -0.032 0.000 2.588 48 F HA 0.366 nan 4.527 nan 0.000 0.318 48 F C -2.561 173.236 175.800 -0.004 0.000 1.155 48 F CA -0.895 57.091 58.000 -0.023 0.000 0.967 48 F CB 4.115 43.095 39.000 -0.034 0.000 1.236 48 F HN 0.123 8.537 8.300 0.191 0.000 0.455 49 D N 4.312 124.532 120.400 -0.300 0.000 2.423 49 D HA 0.291 nan 4.640 nan 0.000 0.235 49 D C -1.186 174.864 176.300 -0.415 0.000 1.011 49 D CA -1.897 51.998 54.000 -0.175 0.000 0.963 49 D CB 2.560 43.312 40.800 -0.080 0.000 1.349 49 D HN 0.049 8.114 8.370 -0.509 0.000 0.508 50 N N -1.094 117.539 118.700 -0.111 0.000 2.314 50 N HA -0.094 nan 4.740 nan 0.000 0.200 50 N C -0.402 175.036 175.510 -0.120 0.000 1.135 50 N CA 0.152 53.127 53.050 -0.125 0.000 0.835 50 N CB -0.681 37.863 38.487 0.095 0.000 0.989 50 N HN 0.316 8.691 8.380 -0.009 0.000 0.478 51 A N 0.651 123.392 122.820 -0.131 0.000 1.935 51 A HA -0.046 nan 4.320 nan 0.000 0.214 51 A C 1.190 178.689 177.584 -0.141 0.000 1.178 51 A CA 1.876 53.850 52.037 -0.105 0.000 0.640 51 A CB 0.771 19.726 19.000 -0.076 0.000 0.825 51 A HN -0.036 8.209 8.150 -0.146 -0.183 0.447 52 K N -4.547 115.725 120.400 -0.213 0.000 2.373 52 K HA 0.141 nan 4.320 nan 0.000 0.200 52 K C 0.295 176.704 176.600 -0.318 0.000 1.054 52 K CA -0.635 55.525 56.287 -0.212 0.000 1.065 52 K CB 1.134 33.535 32.500 -0.166 0.000 0.886 52 K HN -0.061 8.407 8.250 -0.234 -0.358 0.546 53 G N 0.243 108.679 108.800 -0.606 0.000 2.539 53 G HA2 -0.376 nan 3.960 nan 0.000 0.256 53 G HA3 -0.376 nan 3.960 nan 0.000 0.256 53 G C -1.040 173.366 174.900 -0.823 0.000 1.233 53 G CA -0.244 44.251 45.100 -1.008 0.000 0.936 53 G HN -0.243 7.666 8.290 -0.634 0.000 0.571 54 L N 2.250 123.333 121.223 -0.233 0.000 2.667 54 L HA -0.180 nan 4.340 nan 0.000 0.278 54 L C 0.387 177.220 176.870 -0.061 0.000 1.217 54 L CA 0.978 55.840 54.840 0.036 0.000 0.935 54 L CB -0.778 41.345 42.059 0.106 0.000 1.193 54 L HN 0.150 8.334 8.230 -0.076 0.000 0.493 55 N N 2.183 120.858 118.700 -0.042 0.000 2.610 55 N HA 0.187 nan 4.740 nan 0.000 0.264 55 N C -2.457 173.014 175.510 -0.064 0.000 1.348 55 N CA -0.825 52.188 53.050 -0.061 0.000 0.819 55 N CB 3.101 41.536 38.487 -0.086 0.000 1.521 55 N HN 0.511 8.796 8.380 0.007 0.099 0.497 56 V N -2.852 117.000 119.914 -0.103 0.000 2.555 56 V HA 0.589 nan 4.120 nan 0.000 0.302 56 V C -0.892 175.026 176.094 -0.293 0.000 1.038 56 V CA -2.486 59.698 62.300 -0.194 0.000 0.887 56 V CB 2.259 33.935 31.823 -0.244 0.000 0.991 56 V HN -0.007 8.132 8.190 -0.086 0.000 0.434 57 K N 5.640 125.876 120.400 -0.274 0.000 2.130 57 K HA 0.460 nan 4.320 nan 0.000 0.268 57 K C -1.000 175.309 176.600 -0.484 0.000 0.983 57 K CA -1.993 54.102 56.287 -0.320 0.000 0.893 57 K CB 1.523 33.926 32.500 -0.163 0.000 1.066 57 K HN 0.645 8.781 8.250 -0.191 0.000 0.450 58 H N 1.345 120.233 119.070 -0.303 0.000 2.529 58 H HA 0.509 nan 4.556 nan 0.000 0.348 58 H C -0.719 174.355 175.328 -0.424 0.000 1.079 58 H CA -1.320 54.593 56.048 -0.225 0.000 1.198 58 H CB 2.056 31.754 29.762 -0.106 0.000 1.521 58 H HN 0.402 8.532 8.280 -0.250 0.000 0.514 59 Y N 2.312 122.665 120.300 0.088 0.000 2.334 59 Y HA 0.091 nan 4.550 nan 0.000 0.336 59 Y C -1.000 174.926 175.900 0.044 0.000 0.960 59 Y CA -1.701 56.418 58.100 0.031 0.000 1.164 59 Y CB 1.204 39.633 38.460 -0.052 0.000 1.155 59 Y HN 1.005 9.358 8.280 0.311 0.114 0.478 60 K N 5.159 125.639 120.400 0.133 0.000 2.453 60 K HA -0.044 nan 4.320 nan 0.000 0.280 60 K C -0.457 176.209 176.600 0.111 0.000 1.045 60 K CA 0.806 57.156 56.287 0.106 0.000 1.059 60 K CB 0.188 32.722 32.500 0.056 0.000 0.901 60 K HN 0.483 8.784 8.250 0.085 0.000 0.475 61 I N 8.156 128.800 120.570 0.124 0.000 2.304 61 I HA 0.150 nan 4.170 nan 0.000 0.291 61 I C -1.179 174.990 176.117 0.086 0.000 1.018 61 I CA -0.446 60.927 61.300 0.122 0.000 1.260 61 I CB 0.369 38.495 38.000 0.209 0.000 1.390 61 I HN 0.797 8.996 8.210 0.146 0.099 0.475 62 R N 7.679 128.065 120.500 -0.190 0.000 2.782 62 R HA 0.419 nan 4.340 nan 0.000 0.258 62 R C -1.981 174.148 176.300 -0.285 0.000 1.055 62 R CA -1.642 54.277 56.100 -0.302 0.000 1.065 62 R CB 3.431 33.423 30.300 -0.512 0.000 1.172 62 R HN 0.627 8.690 8.270 -0.346 0.000 0.510 63 K N 0.880 121.200 120.400 -0.133 0.000 2.601 63 K HA 0.315 nan 4.320 nan 0.000 0.249 63 K C -0.937 175.676 176.600 0.021 0.000 0.966 63 K CA -1.008 55.210 56.287 -0.116 0.000 0.827 63 K CB 1.884 34.173 32.500 -0.350 0.000 1.178 63 K HN 0.125 8.333 8.250 -0.069 0.000 0.437 64 L N 7.340 128.675 121.223 0.187 0.000 2.485 64 L HA -0.130 nan 4.340 nan 0.000 0.275 64 L C 1.311 178.188 176.870 0.011 0.000 1.207 64 L CA 1.095 56.014 54.840 0.131 0.000 0.855 64 L CB 0.179 42.310 42.059 0.120 0.000 1.114 64 L HN 0.414 8.824 8.230 0.300 0.000 0.485 65 D N 3.584 123.994 120.400 0.016 0.000 2.137 65 D HA -0.335 nan 4.640 nan 0.000 0.189 65 D C 1.940 178.224 176.300 -0.027 0.000 0.998 65 D CA 3.502 57.497 54.000 -0.010 0.000 0.839 65 D CB 0.110 40.912 40.800 0.003 0.000 0.962 65 D HN 0.526 8.919 8.370 0.039 0.000 0.446 66 S N 0.075 115.764 115.700 -0.018 0.000 2.582 66 S HA 0.021 nan 4.470 nan 0.000 0.249 66 S C -0.943 173.639 174.600 -0.030 0.000 1.072 66 S CA -0.499 57.687 58.200 -0.023 0.000 1.115 66 S CB 0.001 63.193 63.200 -0.013 0.000 0.790 66 S HN 0.055 8.359 8.310 -0.009 0.000 0.459 67 G N 0.211 108.980 108.800 -0.051 0.000 2.586 67 G HA2 0.071 nan 3.960 nan 0.000 0.105 67 G HA3 0.071 nan 3.960 nan 0.000 0.105 67 G C -2.042 172.818 174.900 -0.067 0.000 1.129 67 G CA 0.790 45.864 45.100 -0.045 0.000 1.127 67 G HN -0.583 7.582 8.290 -0.071 0.083 0.532 68 G N 0.142 108.940 108.800 -0.003 0.000 2.442 68 G HA2 0.337 nan 3.960 nan 0.000 0.249 68 G HA3 0.337 nan 3.960 nan 0.000 0.249 68 G C -0.915 174.077 174.900 0.153 0.000 1.263 68 G CA -0.747 44.392 45.100 0.065 0.000 0.846 68 G HN -0.277 8.062 8.290 0.001 -0.048 0.555 69 F N 4.136 124.219 119.950 0.222 0.000 2.443 69 F HA 0.315 nan 4.527 nan 0.000 0.353 69 F C -0.879 175.151 175.800 0.384 0.000 1.101 69 F CA 0.716 58.857 58.000 0.235 0.000 1.226 69 F CB 0.663 39.779 39.000 0.192 0.000 1.140 69 F HN 0.468 8.989 8.300 0.367 0.000 0.557 70 Y N -1.784 118.787 120.300 0.452 0.000 2.521 70 Y HA 0.467 nan 4.550 nan 0.000 0.332 70 Y C -1.905 174.177 175.900 0.303 0.000 1.121 70 Y CA -1.193 57.123 58.100 0.361 0.000 1.037 70 Y CB 1.926 40.508 38.460 0.204 0.000 1.330 70 Y HN 0.896 9.150 8.280 0.132 0.105 0.452 71 I N 1.656 122.477 120.570 0.418 0.000 2.494 71 I HA -0.047 nan 4.170 nan 0.000 0.250 71 I C -0.294 176.085 176.117 0.435 0.000 1.112 71 I CA 2.055 63.546 61.300 0.318 0.000 1.438 71 I CB 0.709 38.832 38.000 0.205 0.000 1.111 71 I HN 0.652 9.194 8.210 0.554 0.000 0.431 72 T N -2.209 112.625 114.554 0.467 0.000 2.863 72 T HA 0.325 nan 4.350 nan 0.000 0.285 72 T C 0.238 175.045 174.700 0.178 0.000 1.009 72 T CA -2.164 60.136 62.100 0.333 0.000 0.989 72 T CB 2.133 71.127 68.868 0.210 0.000 1.004 72 T HN -0.427 8.102 8.240 0.481 0.000 0.455 73 S N 6.099 121.736 115.700 -0.104 0.000 2.461 73 S HA -0.026 nan 4.470 nan 0.000 0.228 73 S C 0.941 175.319 174.600 -0.369 0.000 1.005 73 S CA 2.269 60.106 58.200 -0.606 0.000 0.942 73 S CB 0.104 62.893 63.200 -0.685 0.000 0.776 73 S HN 0.530 8.831 8.310 -0.014 0.000 0.514 74 R N -0.563 119.830 120.500 -0.179 0.000 2.240 74 R HA 0.096 nan 4.340 nan 0.000 0.203 74 R C -0.300 175.902 176.300 -0.164 0.000 1.011 74 R CA 0.776 56.784 56.100 -0.152 0.000 1.007 74 R CB 0.617 30.855 30.300 -0.103 0.000 0.911 74 R HN -0.190 7.982 8.270 -0.115 0.029 0.468 75 T N 4.367 118.847 114.554 -0.124 0.000 3.145 75 T HA 0.256 nan 4.350 nan 0.000 0.348 75 T C -1.715 172.745 174.700 -0.400 0.000 1.299 75 T CA -0.192 61.756 62.100 -0.253 0.000 1.037 75 T CB -1.085 67.718 68.868 -0.108 0.000 1.122 75 T HN -0.512 7.595 8.240 -0.045 0.106 0.600 76 Q N 3.112 122.568 119.800 -0.573 0.000 2.215 76 Q HA 0.588 nan 4.340 nan 0.000 0.256 76 Q C -0.756 174.651 176.000 -0.988 0.000 0.972 76 Q CA -1.472 54.052 55.803 -0.466 0.000 0.889 76 Q CB 2.804 31.448 28.738 -0.155 0.000 1.281 76 Q HN -0.180 7.786 8.270 -0.508 0.000 0.456 77 F N -0.371 119.630 119.950 0.086 0.000 2.569 77 F HA 0.325 nan 4.527 nan 0.000 0.312 77 F C 0.519 176.427 175.800 0.180 0.000 1.109 77 F CA -0.959 57.087 58.000 0.078 0.000 0.919 77 F CB 2.884 41.913 39.000 0.047 0.000 1.211 77 F HN 0.916 9.252 8.300 0.241 0.108 0.446 78 S N 3.180 119.049 115.700 0.282 0.000 2.406 78 S HA -0.065 nan 4.470 nan 0.000 0.228 78 S C -0.047 174.771 174.600 0.363 0.000 1.020 78 S CA 2.729 61.076 58.200 0.246 0.000 0.965 78 S CB 0.436 63.724 63.200 0.147 0.000 0.798 78 S HN 0.580 9.028 8.310 0.230 0.000 0.488 79 S N -0.705 115.197 115.700 0.337 0.000 2.632 79 S HA 0.227 nan 4.470 nan 0.000 0.289 79 S C -0.447 174.174 174.600 0.034 0.000 1.115 79 S CA -0.915 57.442 58.200 0.261 0.000 0.889 79 S CB 2.741 66.034 63.200 0.154 0.000 1.116 79 S HN -0.259 8.437 8.310 0.294 -0.209 0.486 80 L N 3.049 124.100 121.223 -0.286 0.000 2.079 80 L HA -0.328 nan 4.340 nan 0.000 0.210 80 L C 1.749 178.561 176.870 -0.097 0.000 1.081 80 L CA 3.559 58.189 54.840 -0.351 0.000 0.752 80 L CB -0.670 41.140 42.059 -0.415 0.000 0.896 80 L HN 0.673 8.713 8.230 -0.317 0.000 0.433 81 Q N -2.429 117.464 119.800 0.154 0.000 2.029 81 Q HA -0.413 nan 4.340 nan 0.000 0.209 81 Q C 2.579 178.600 176.000 0.034 0.000 0.999 81 Q CA 3.862 59.798 55.803 0.222 0.000 0.857 81 Q CB -0.920 27.965 28.738 0.244 0.000 0.926 81 Q HN 0.412 8.766 8.270 0.140 0.000 0.415 82 Q N -0.523 119.305 119.800 0.046 0.000 2.096 82 Q HA -0.387 nan 4.340 nan 0.000 0.204 82 Q C 2.627 178.494 176.000 -0.222 0.000 0.982 82 Q CA 2.942 58.771 55.803 0.044 0.000 0.850 82 Q CB -0.284 28.576 28.738 0.203 0.000 0.901 82 Q HN -0.671 7.653 8.270 0.091 0.000 0.422 83 L N -0.586 120.359 121.223 -0.463 0.000 1.990 83 L HA -0.324 nan 4.340 nan 0.000 0.213 83 L C 1.905 178.416 176.870 -0.598 0.000 1.072 83 L CA 3.140 57.374 54.840 -1.010 0.000 0.755 83 L CB -0.697 41.022 42.059 -0.567 0.000 0.889 83 L HN -0.201 7.910 8.230 -0.199 0.000 0.432 84 V N -3.851 115.768 119.914 -0.491 0.000 2.453 84 V HA -0.284 nan 4.120 nan 0.000 0.247 84 V C 1.514 177.376 176.094 -0.387 0.000 1.048 84 V CA 3.488 65.462 62.300 -0.543 0.000 1.049 84 V CB -1.071 30.185 31.823 -0.944 0.000 0.672 84 V HN 0.088 7.990 8.190 -0.479 0.000 0.457 85 A N 0.892 123.561 122.820 -0.252 0.000 1.972 85 A HA -0.303 nan 4.320 nan 0.000 0.219 85 A C 1.503 178.998 177.584 -0.149 0.000 1.169 85 A CA 3.034 54.985 52.037 -0.143 0.000 0.635 85 A CB -0.827 18.151 19.000 -0.037 0.000 0.810 85 A HN 0.055 8.061 8.150 -0.240 0.000 0.446 86 Y N 0.793 120.898 120.300 -0.326 0.000 2.070 86 Y HA -0.493 nan 4.550 nan 0.000 0.279 86 Y C 1.581 177.239 175.900 -0.404 0.000 1.134 86 Y CA 4.651 62.537 58.100 -0.357 0.000 1.113 86 Y CB 0.234 38.427 38.460 -0.445 0.000 0.981 86 Y HN -0.103 8.095 8.280 -0.136 0.000 0.487 87 Y N -3.730 116.476 120.300 -0.158 0.000 2.483 87 Y HA -0.408 nan 4.550 nan 0.000 0.291 87 Y C 2.521 178.192 175.900 -0.381 0.000 1.143 87 Y CA 3.008 60.943 58.100 -0.276 0.000 1.289 87 Y CB -1.033 37.247 38.460 -0.300 0.000 0.983 87 Y HN -0.193 7.987 8.280 -0.167 0.000 0.556 88 S N -0.541 114.998 115.700 -0.268 0.000 2.453 88 S HA -0.210 nan 4.470 nan 0.000 0.231 88 S C 1.276 175.699 174.600 -0.296 0.000 1.005 88 S CA 3.574 61.615 58.200 -0.265 0.000 0.949 88 S CB -0.847 62.223 63.200 -0.217 0.000 0.774 88 S HN 0.011 8.122 8.310 -0.268 0.037 0.510 89 K N 0.144 120.256 120.400 -0.481 0.000 2.168 89 K HA 0.051 nan 4.320 nan 0.000 0.201 89 K C 0.782 176.939 176.600 -0.738 0.000 1.049 89 K CA 1.028 56.920 56.287 -0.659 0.000 0.974 89 K CB 1.120 33.022 32.500 -0.996 0.000 0.792 89 K HN 0.015 7.774 8.250 -0.532 0.172 0.463 90 H N -2.518 116.327 119.070 -0.375 0.000 2.806 90 H HA 0.285 nan 4.556 nan 0.000 0.367 90 H C -1.056 174.162 175.328 -0.183 0.000 1.136 90 H CA -1.315 54.551 56.048 -0.303 0.000 1.178 90 H CB 1.951 31.507 29.762 -0.344 0.000 1.718 90 H HN -0.225 7.448 8.280 -1.013 0.000 0.540 91 A N 2.030 124.862 122.820 0.020 0.000 1.902 91 A HA -0.201 nan 4.320 nan 0.000 0.217 91 A C -0.078 177.626 177.584 0.200 0.000 1.181 91 A CA 1.871 53.944 52.037 0.059 0.000 0.623 91 A CB 0.237 19.208 19.000 -0.048 0.000 0.818 91 A HN 0.545 8.680 8.150 -0.024 0.000 0.443 92 D N -4.659 115.826 120.400 0.142 0.000 2.697 92 D HA -0.308 nan 4.640 nan 0.000 0.238 92 D C 0.094 176.512 176.300 0.197 0.000 1.152 92 D CA 0.500 54.609 54.000 0.182 0.000 0.666 92 D CB -0.958 40.012 40.800 0.284 0.000 1.037 92 D HN 0.116 8.533 8.370 0.078 0.000 0.423 93 G N -4.236 104.631 108.800 0.111 0.000 2.284 93 G HA2 -0.355 nan 3.960 nan 0.000 0.230 93 G HA3 -0.355 nan 3.960 nan 0.000 0.230 93 G C -0.163 174.776 174.900 0.066 0.000 1.021 93 G CA -0.229 44.931 45.100 0.100 0.000 0.619 93 G HN -0.087 8.250 8.290 0.077 0.000 0.510 94 L N 0.990 122.203 121.223 -0.016 0.000 2.483 94 L HA -0.079 nan 4.340 nan 0.000 0.275 94 L C 1.334 178.212 176.870 0.014 0.000 1.220 94 L CA 0.219 54.971 54.840 -0.147 0.000 0.833 94 L CB 0.591 42.419 42.059 -0.384 0.000 1.102 94 L HN -0.431 7.634 8.230 0.040 0.188 0.490 95 C N 0.626 120.003 119.300 0.129 0.000 2.396 95 C HA -0.262 nan 4.460 nan 0.000 0.277 95 C C -0.466 174.620 174.990 0.159 0.000 1.231 95 C CA 1.035 60.147 59.018 0.156 0.000 1.775 95 C CB -0.313 27.547 27.740 0.199 0.000 2.036 95 C HN 0.364 8.763 8.230 0.281 0.000 0.484 96 H N -1.581 117.486 119.070 -0.004 0.000 3.064 96 H HA 0.155 nan 4.556 nan 0.000 0.352 96 H C -1.873 173.415 175.328 -0.066 0.000 1.260 96 H CA -1.108 54.930 56.048 -0.017 0.000 1.160 96 H CB 2.365 32.128 29.762 0.002 0.000 1.879 96 H HN -0.700 7.610 8.280 0.083 0.020 0.544 97 R N 1.761 122.048 120.500 -0.356 0.000 2.623 97 R HA -0.125 nan 4.340 nan 0.000 0.271 97 R C -0.386 175.915 176.300 0.001 0.000 1.043 97 R CA 0.328 56.324 56.100 -0.173 0.000 1.083 97 R CB 0.473 30.616 30.300 -0.262 0.000 0.974 97 R HN 0.135 7.866 8.270 -0.898 0.000 0.436 98 L N 6.013 127.145 121.223 -0.152 0.000 2.455 98 L HA -0.058 nan 4.340 nan 0.000 0.272 98 L C 0.178 177.026 176.870 -0.036 0.000 1.174 98 L CA 0.905 55.606 54.840 -0.232 0.000 0.869 98 L CB -0.518 41.073 42.059 -0.780 0.000 1.130 98 L HN 0.212 8.216 8.230 -0.196 0.109 0.474 99 T N 0.821 115.465 114.554 0.150 0.000 3.479 99 T HA 0.058 nan 4.350 nan 0.000 0.197 99 T C -0.578 174.276 174.700 0.256 0.000 0.912 99 T CA -0.972 61.231 62.100 0.172 0.000 1.281 99 T CB 0.941 69.889 68.868 0.133 0.000 1.588 99 T HN 0.408 8.675 8.240 0.215 0.102 0.389 100 N N 1.870 120.699 118.700 0.216 0.000 2.472 100 N HA 0.113 nan 4.740 nan 0.000 0.277 100 N C -0.971 174.545 175.510 0.010 0.000 1.081 100 N CA -0.143 52.982 53.050 0.125 0.000 0.973 100 N CB 1.405 39.924 38.487 0.053 0.000 1.105 100 N HN -0.317 8.179 8.380 0.194 0.000 0.470 101 V N 1.300 121.163 119.914 -0.086 0.000 2.655 101 V HA 0.231 nan 4.120 nan 0.000 0.300 101 V C 0.013 175.996 176.094 -0.185 0.000 1.044 101 V CA -0.893 61.185 62.300 -0.370 0.000 1.095 101 V CB 0.268 31.973 31.823 -0.197 0.000 0.952 101 V HN 0.003 8.218 8.190 0.042 0.000 0.485 102 C N 9.911 129.048 119.300 -0.273 0.000 2.633 102 C HA 0.227 nan 4.460 nan 0.000 0.415 102 C C -1.137 173.904 174.990 0.085 0.000 1.393 102 C CA -1.877 57.061 59.018 -0.134 0.000 1.700 102 C CB -0.634 26.909 27.740 -0.329 0.000 2.541 102 C HN 0.384 8.306 8.230 -0.514 0.000 0.603 103 P HA 0.160 nan 4.420 nan 0.000 0.280 103 P C -1.700 175.700 177.300 0.167 0.000 1.244 103 P CA 0.333 63.502 63.100 0.114 0.000 0.784 103 P CB 0.623 32.354 31.700 0.051 0.000 0.913 104 T N 0.000 114.667 114.554 0.188 0.000 3.816 104 T HA 0.000 nan 4.350 nan 0.000 0.228 104 T CA 0.000 62.219 62.100 0.198 0.000 1.349 104 T CB 0.000 68.925 68.868 0.095 0.000 0.612 104 T HN 0.000 8.318 8.240 0.130 0.000 0.658