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 1m4m_1_A DATA FIRST_RESID 7 DATA SEQUENCE PQIWQLYLKN YRIATFKNWP FLEDCACTPE RMAEAGFIHC PTENEPDLAQ DATA SEQUENCE CFFCFKELEG WEPDDNPIEE HRKHSPGCAF LTVKKQMEEL TVSEFLKLDR DATA SEQUENCE QRAKNKIAKE TN 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.293 177.300 -0.012 0.000 1.155 7 P CA 0.000 63.109 63.100 0.015 0.000 0.800 7 P CB 0.000 31.694 31.700 -0.010 0.000 0.726 8 Q N 1.599 121.346 119.800 -0.089 0.000 0.839 8 Q HA -0.203 3.295 4.340 -1.402 0.000 0.421 8 Q C 0.491 176.399 176.000 -0.154 0.000 1.054 8 Q CA 1.524 57.223 55.803 -0.173 0.000 0.377 8 Q CB -1.742 26.796 28.738 -0.333 0.000 5.397 8 Q HN 0.713 nan 8.270 nan 0.000 0.430 9 I N -1.372 119.077 120.570 -0.200 0.000 2.397 9 I HA 0.353 3.682 4.170 -1.402 0.000 0.291 9 I C -0.126 176.074 176.117 0.138 0.000 1.125 9 I CA 0.273 61.534 61.300 -0.064 0.000 1.961 9 I CB -2.070 35.894 38.000 -0.060 0.000 1.508 9 I HN 0.779 nan 8.210 nan 0.000 0.886 10 W N 5.259 126.609 121.300 0.082 0.000 0.371 10 W HA 0.198 4.017 4.660 -1.401 0.000 0.299 10 W C 0.360 176.986 176.519 0.178 0.000 0.662 10 W CA -0.814 56.662 57.345 0.219 0.000 0.922 10 W CB -2.002 27.723 29.460 0.442 0.000 0.910 10 W HN 0.486 nan 8.180 nan 0.000 0.497 11 Q N 0.560 120.494 119.800 0.224 0.000 2.436 11 Q HA 0.030 3.528 4.340 -1.402 0.000 0.209 11 Q C 1.349 177.346 176.000 -0.004 0.000 0.965 11 Q CA 0.819 56.584 55.803 -0.064 0.000 0.910 11 Q CB -0.019 28.271 28.738 -0.747 0.000 0.980 11 Q HN 0.542 nan 8.270 nan 0.000 0.491 12 L N -0.127 121.099 121.223 0.006 0.000 2.549 12 L HA -0.085 3.414 4.340 -1.402 0.000 0.229 12 L C 1.231 177.665 176.870 -0.727 0.000 1.158 12 L CA 0.691 55.393 54.840 -0.229 0.000 0.842 12 L CB -0.313 41.683 42.059 -0.105 0.000 0.952 12 L HN 0.178 nan 8.230 nan 0.000 0.452 13 Y N -0.156 119.940 120.300 -0.341 0.000 2.561 13 Y HA 0.052 3.763 4.550 -1.399 0.000 0.291 13 Y C 0.903 176.646 175.900 -0.262 0.000 1.141 13 Y CA 0.244 58.133 58.100 -0.350 0.000 1.303 13 Y CB 0.089 38.498 38.460 -0.086 0.000 1.015 13 Y HN 0.047 nan 8.280 nan 0.000 0.547 14 L N 0.284 121.483 121.223 -0.041 0.000 2.272 14 L HA 0.208 3.707 4.340 -1.402 0.000 0.289 14 L C 1.198 178.067 176.870 -0.002 0.000 1.032 14 L CA -0.547 54.311 54.840 0.030 0.000 0.810 14 L CB 1.519 43.666 42.059 0.148 0.000 1.205 14 L HN -0.004 nan 8.230 nan 0.000 0.422 15 K N 1.778 122.165 120.400 -0.023 0.000 2.013 15 K HA -0.257 3.221 4.320 -1.402 0.000 0.225 15 K C 1.519 178.098 176.600 -0.034 0.000 1.056 15 K CA 2.131 58.392 56.287 -0.043 0.000 0.971 15 K CB -0.200 32.281 32.500 -0.032 0.000 0.731 15 K HN 0.658 nan 8.250 nan 0.000 0.450 16 N N 0.146 118.826 118.700 -0.033 0.000 2.144 16 N HA -0.242 3.657 4.740 -1.402 0.000 0.195 16 N C 1.910 177.327 175.510 -0.155 0.000 1.006 16 N CA 1.813 54.805 53.050 -0.096 0.000 0.880 16 N CB -0.563 37.861 38.487 -0.106 0.000 1.018 16 N HN 0.322 nan 8.380 nan 0.000 0.443 17 Y N 1.257 121.544 120.300 -0.022 0.000 2.263 17 Y HA 0.025 3.733 4.550 -1.403 0.000 0.292 17 Y C 2.565 178.471 175.900 0.010 0.000 1.130 17 Y CA 0.963 59.062 58.100 -0.002 0.000 1.179 17 Y CB 0.019 38.480 38.460 0.001 0.000 0.998 17 Y HN 0.016 nan 8.280 nan 0.000 0.532 18 R N -0.165 120.395 120.500 0.099 0.000 2.075 18 R HA -0.132 3.367 4.340 -1.402 0.000 0.232 18 R C 2.173 178.595 176.300 0.203 0.000 1.126 18 R CA 1.665 57.834 56.100 0.114 0.000 0.963 18 R CB -0.610 29.700 30.300 0.015 0.000 0.858 18 R HN 0.353 nan 8.270 nan 0.000 0.435 19 I N 1.067 121.656 120.570 0.032 0.000 2.194 19 I HA -0.331 2.998 4.170 -1.402 0.000 0.246 19 I C 2.667 178.861 176.117 0.127 0.000 1.093 19 I CA 1.438 62.703 61.300 -0.059 0.000 1.355 19 I CB -0.580 37.332 38.000 -0.146 0.000 1.046 19 I HN 0.210 nan 8.210 nan 0.000 0.413 20 A N 0.694 123.547 122.820 0.056 0.000 1.917 20 A HA -0.262 3.217 4.320 -1.402 0.000 0.219 20 A C 2.299 179.970 177.584 0.144 0.000 1.182 20 A CA 2.626 54.693 52.037 0.050 0.000 0.633 20 A CB -1.287 17.682 19.000 -0.052 0.000 0.819 20 A HN 0.476 nan 8.150 nan 0.000 0.448 21 T N -0.390 114.276 114.554 0.186 0.000 2.869 21 T HA -0.089 3.420 4.350 -1.402 0.000 0.270 21 T C 0.111 174.830 174.700 0.031 0.000 1.082 21 T CA 0.752 62.901 62.100 0.081 0.000 1.123 21 T CB -0.560 68.309 68.868 0.001 0.000 0.856 21 T HN 0.299 nan 8.240 nan 0.000 0.499 22 F N 2.110 122.098 119.950 0.063 0.000 2.424 22 F HA 0.531 4.212 4.527 -1.409 0.000 0.356 22 F C 0.511 176.426 175.800 0.191 0.000 1.110 22 F CA -0.961 57.139 58.000 0.167 0.000 1.161 22 F CB 0.545 39.484 39.000 -0.102 0.000 1.115 22 F HN -0.146 nan 8.300 nan 0.000 0.507 23 K N 3.305 123.951 120.400 0.410 0.000 2.589 23 K HA 0.248 3.727 4.320 -1.402 0.000 0.253 23 K C -0.307 176.443 176.600 0.250 0.000 0.974 23 K CA -0.453 55.976 56.287 0.238 0.000 0.835 23 K CB 0.710 33.273 32.500 0.105 0.000 1.272 23 K HN 0.628 nan 8.250 nan 0.000 0.444 24 N N 2.056 120.894 118.700 0.230 0.000 2.979 24 N HA -0.200 3.699 4.740 -1.402 0.000 0.234 24 N C -0.939 174.727 175.510 0.259 0.000 0.938 24 N CA 0.867 54.022 53.050 0.176 0.000 0.961 24 N CB -0.816 37.730 38.487 0.098 0.000 1.089 24 N HN 0.712 nan 8.380 nan 0.000 0.576 25 W N 4.760 126.166 121.300 0.175 0.000 2.446 25 W HA 0.156 3.964 4.660 -1.421 0.000 0.316 25 W C -1.812 174.654 176.519 -0.088 0.000 1.376 25 W CA -0.465 56.878 57.345 -0.004 0.000 1.300 25 W CB 0.371 29.819 29.460 -0.019 0.000 1.351 25 W HN 0.043 nan 8.180 nan 0.000 0.530 26 P HA 0.049 nan 4.420 nan 0.000 0.285 26 P C -0.532 176.448 177.300 -0.533 0.000 1.282 26 P CA 0.262 63.009 63.100 -0.589 0.000 0.778 26 P CB 0.403 31.628 31.700 -0.791 0.000 1.222 27 F N -3.058 116.798 119.950 -0.157 0.000 2.563 27 F HA -0.169 3.509 4.527 -1.415 0.000 0.351 27 F C 0.034 175.885 175.800 0.086 0.000 1.086 27 F CA -0.550 57.431 58.000 -0.032 0.000 1.174 27 F CB -1.828 37.166 39.000 -0.009 0.000 1.590 27 F HN 0.114 nan 8.300 nan 0.000 0.808 28 L N 3.305 124.667 121.223 0.231 0.000 2.287 28 L HA 0.444 3.942 4.340 -1.402 0.000 0.280 28 L C -0.145 176.796 176.870 0.119 0.000 1.055 28 L CA -0.256 54.688 54.840 0.172 0.000 0.863 28 L CB 1.001 43.135 42.059 0.124 0.000 1.245 28 L HN 0.397 nan 8.230 nan 0.000 0.432 29 E N 1.860 122.127 120.200 0.111 0.000 7.836 29 E HA -0.204 3.305 4.350 -1.402 0.000 0.464 29 E C -0.480 176.146 176.600 0.044 0.000 0.603 29 E CA 0.290 56.727 56.400 0.062 0.000 1.065 29 E CB -0.344 29.381 29.700 0.042 0.000 0.978 29 E HN 0.668 nan 8.360 nan 0.000 0.262 30 D N -0.338 120.077 120.400 0.025 0.000 3.400 30 D HA -0.167 3.631 4.640 -1.402 0.000 0.226 30 D C -0.463 175.838 176.300 0.003 0.000 1.152 30 D CA 1.761 55.767 54.000 0.011 0.000 1.008 30 D CB -1.023 39.781 40.800 0.007 0.000 0.866 30 D HN 0.982 nan 8.370 nan 0.000 0.402 31 C N -0.856 118.444 119.300 0.000 0.000 3.038 31 C HA 0.639 4.258 4.460 -1.402 0.000 0.371 31 C C 1.566 176.555 174.990 -0.001 0.000 1.115 31 C CA -0.275 58.728 59.018 -0.025 0.000 1.091 31 C CB 0.870 28.570 27.740 -0.066 0.000 1.426 31 C HN 0.534 nan 8.230 nan 0.000 0.542 32 A N -0.052 122.766 122.820 -0.002 0.000 2.186 32 A HA 0.012 3.491 4.320 -1.402 0.000 0.219 32 A C 1.324 178.940 177.584 0.053 0.000 1.159 32 A CA 1.890 53.943 52.037 0.026 0.000 0.680 32 A CB -0.373 18.650 19.000 0.038 0.000 0.787 32 A HN 1.646 nan 8.150 nan 0.000 0.467 33 C N 1.934 121.282 119.300 0.080 0.000 2.361 33 C HA 0.402 4.021 4.460 -1.402 0.000 0.336 33 C C 1.200 176.343 174.990 0.256 0.000 1.406 33 C CA -0.056 59.071 59.018 0.182 0.000 1.763 33 C CB -2.330 25.618 27.740 0.347 0.000 2.761 33 C HN 0.619 nan 8.230 nan 0.000 0.566 34 T N -1.010 113.597 114.554 0.089 0.000 2.899 34 T HA 0.250 3.759 4.350 -1.402 0.000 0.295 34 T C -1.467 173.110 174.700 -0.205 0.000 1.033 34 T CA -1.056 61.073 62.100 0.049 0.000 1.084 34 T CB 1.048 69.912 68.868 -0.007 0.000 0.979 34 T HN 0.098 nan 8.240 nan 0.000 0.532 35 P HA -0.135 nan 4.420 nan 0.000 0.220 35 P C 1.353 178.139 177.300 -0.858 0.000 1.144 35 P CA 1.262 63.762 63.100 -1.000 0.000 0.800 35 P CB 0.048 31.306 31.700 -0.736 0.000 0.772 36 E N -0.170 119.771 120.200 -0.432 0.000 2.112 36 E HA -0.130 3.379 4.350 -1.402 0.000 0.190 36 E C 1.919 178.379 176.600 -0.232 0.000 0.979 36 E CA 1.131 57.351 56.400 -0.300 0.000 0.814 36 E CB -0.784 28.815 29.700 -0.169 0.000 0.762 36 E HN 0.106 nan 8.360 nan 0.000 0.460 37 R N -0.236 120.148 120.500 -0.194 0.000 2.090 37 R HA 0.068 3.567 4.340 -1.402 0.000 0.228 37 R C 2.286 178.520 176.300 -0.111 0.000 1.110 37 R CA 1.323 57.363 56.100 -0.100 0.000 0.973 37 R CB -0.317 29.955 30.300 -0.047 0.000 0.869 37 R HN 0.310 nan 8.270 nan 0.000 0.440 38 M N 0.665 120.094 119.600 -0.285 0.000 2.066 38 M HA -0.093 3.546 4.480 -1.402 0.000 0.259 38 M C 2.544 178.803 176.300 -0.068 0.000 1.074 38 M CA 1.750 56.874 55.300 -0.292 0.000 1.114 38 M CB -1.118 31.058 32.600 -0.706 0.000 1.306 38 M HN 0.141 nan 8.290 nan 0.000 0.411 39 A N -0.361 122.269 122.820 -0.317 0.000 1.986 39 A HA -0.202 3.277 4.320 -1.402 0.000 0.220 39 A C 2.120 179.698 177.584 -0.009 0.000 1.171 39 A CA 1.714 53.676 52.037 -0.123 0.000 0.640 39 A CB -0.772 18.065 19.000 -0.272 0.000 0.811 39 A HN 0.552 nan 8.150 nan 0.000 0.451 40 E N -0.306 119.887 120.200 -0.011 0.000 2.110 40 E HA -0.139 3.370 4.350 -1.402 0.000 0.193 40 E C 2.107 178.849 176.600 0.237 0.000 0.988 40 E CA 1.104 57.554 56.400 0.082 0.000 0.804 40 E CB -0.211 29.513 29.700 0.039 0.000 0.745 40 E HN 0.574 nan 8.360 nan 0.000 0.458 41 A N -0.433 122.555 122.820 0.280 0.000 2.206 41 A HA 0.142 3.621 4.320 -1.402 0.000 0.211 41 A C 1.593 179.405 177.584 0.380 0.000 1.158 41 A CA 1.300 53.605 52.037 0.446 0.000 0.761 41 A CB -0.057 19.297 19.000 0.591 0.000 0.801 41 A HN 0.352 nan 8.150 nan 0.000 0.473 42 G N -2.523 106.341 108.800 0.107 0.000 2.154 42 G HA2 -0.164 2.955 3.960 -1.402 0.000 0.186 42 G HA3 -0.164 2.955 3.960 -1.402 0.000 0.186 42 G C -0.105 174.623 174.900 -0.288 0.000 1.000 42 G CA -0.132 44.800 45.100 -0.279 0.000 0.664 42 G HN 0.288 nan 8.290 nan 0.000 0.513 43 F N 0.914 120.863 119.950 -0.002 0.000 2.403 43 F HA 0.793 4.471 4.527 -1.416 0.000 0.326 43 F C 1.055 176.920 175.800 0.108 0.000 1.081 43 F CA -0.787 57.221 58.000 0.014 0.000 1.041 43 F CB 1.128 40.099 39.000 -0.048 0.000 1.234 43 F HN 0.234 nan 8.300 nan 0.000 0.503 44 I N -1.825 118.882 120.570 0.228 0.000 2.957 44 I HA 0.507 3.836 4.170 -1.402 0.000 0.310 44 I C -1.118 174.825 176.117 -0.289 0.000 1.063 44 I CA -0.854 60.462 61.300 0.027 0.000 1.033 44 I CB 2.304 40.345 38.000 0.068 0.000 1.230 44 I HN 0.591 nan 8.210 nan 0.000 0.447 45 H N 3.205 121.802 119.070 -0.788 0.000 2.556 45 H HA 0.545 4.260 4.556 -1.402 0.000 0.310 45 H C -1.138 174.030 175.328 -0.268 0.000 1.057 45 H CA -0.868 54.749 56.048 -0.720 0.000 1.264 45 H CB 1.212 30.295 29.762 -1.132 0.000 1.404 45 H HN 0.927 nan 8.280 nan 0.000 0.462 46 C N 6.172 125.469 119.300 -0.005 0.000 3.328 46 C HA 0.387 4.006 4.460 -1.402 0.000 0.230 46 C C -2.621 172.352 174.990 -0.028 0.000 1.232 46 C CA -1.903 57.077 59.018 -0.065 0.000 1.431 46 C CB -0.635 27.107 27.740 0.004 0.000 1.818 46 C HN 0.576 nan 8.230 nan 0.000 0.484 47 P HA 0.572 nan 4.420 nan 0.000 0.275 47 P C 0.037 177.314 177.300 -0.039 0.000 1.266 47 P CA 0.666 63.738 63.100 -0.047 0.000 0.793 47 P CB 1.553 33.181 31.700 -0.121 0.000 1.074 48 T N -4.232 110.315 114.554 -0.011 0.000 2.731 48 T HA 0.238 3.747 4.350 -1.402 0.000 0.300 48 T C 0.991 175.685 174.700 -0.009 0.000 1.283 48 T CA -0.648 61.445 62.100 -0.012 0.000 1.005 48 T CB 0.925 69.793 68.868 -0.001 0.000 1.420 48 T HN 0.203 nan 8.240 nan 0.000 0.503 49 E N 1.066 121.260 120.200 -0.010 0.000 2.048 49 E HA -0.166 3.343 4.350 -1.402 0.000 0.202 49 E C 1.698 178.295 176.600 -0.006 0.000 1.021 49 E CA 1.800 58.194 56.400 -0.009 0.000 0.825 49 E CB -0.377 29.318 29.700 -0.008 0.000 0.756 49 E HN 0.625 nan 8.360 nan 0.000 0.454 50 N N 0.752 119.451 118.700 -0.002 0.000 2.424 50 N HA -0.061 3.838 4.740 -1.402 0.000 0.178 50 N C -0.038 175.476 175.510 0.006 0.000 1.060 50 N CA 0.462 53.512 53.050 -0.000 0.000 0.901 50 N CB 0.349 38.836 38.487 -0.000 0.000 0.979 50 N HN 0.113 nan 8.380 nan 0.000 0.451 51 E N 0.550 120.759 120.200 0.015 0.000 2.969 51 E HA 0.241 3.750 4.350 -1.402 0.000 0.213 51 E C -1.851 174.779 176.600 0.050 0.000 1.107 51 E CA -1.731 54.690 56.400 0.035 0.000 1.007 51 E CB 1.378 31.107 29.700 0.048 0.000 1.326 51 E HN 0.120 nan 8.360 nan 0.000 0.432 52 P HA -0.155 nan 4.420 nan 0.000 0.215 52 P C 0.698 178.070 177.300 0.119 0.000 1.157 52 P CA 1.342 64.463 63.100 0.035 0.000 0.868 52 P CB 0.260 31.951 31.700 -0.016 0.000 0.788 53 D N -1.209 119.248 120.400 0.095 0.000 2.491 53 D HA 0.000 3.799 4.640 -1.402 0.000 0.228 53 D C 0.195 176.740 176.300 0.407 0.000 1.183 53 D CA -0.293 53.795 54.000 0.146 0.000 0.827 53 D CB -0.912 39.833 40.800 -0.091 0.000 0.989 53 D HN 0.082 nan 8.370 nan 0.000 0.494 54 L N 1.376 122.803 121.223 0.340 0.000 2.433 54 L HA 0.425 3.924 4.340 -1.402 0.000 0.275 54 L C -0.324 176.771 176.870 0.375 0.000 1.128 54 L CA 0.086 55.124 54.840 0.330 0.000 0.875 54 L CB 0.218 42.392 42.059 0.191 0.000 1.171 54 L HN 0.157 nan 8.230 nan 0.000 0.463 55 A N 6.116 129.191 122.820 0.425 0.000 2.337 55 A HA 0.669 4.148 4.320 -1.402 0.000 0.331 55 A C -0.802 177.027 177.584 0.410 0.000 1.137 55 A CA -0.525 51.695 52.037 0.305 0.000 0.807 55 A CB 1.822 20.871 19.000 0.082 0.000 1.250 55 A HN 0.764 nan 8.150 nan 0.000 0.468 56 Q N 0.315 120.348 119.800 0.387 0.000 2.345 56 Q HA 0.441 3.940 4.340 -1.402 0.000 0.275 56 Q C -1.396 174.703 176.000 0.165 0.000 1.063 56 Q CA -0.637 55.355 55.803 0.315 0.000 0.819 56 Q CB 2.131 30.996 28.738 0.213 0.000 1.356 56 Q HN 0.953 nan 8.270 nan 0.000 0.418 57 C N 5.181 124.417 119.300 -0.106 0.000 2.566 57 C HA 0.244 3.863 4.460 -1.402 0.000 0.393 57 C C 1.766 176.578 174.990 -0.298 0.000 1.309 57 C CA -0.385 58.369 59.018 -0.439 0.000 1.801 57 C CB -1.536 25.828 27.740 -0.627 0.000 2.493 57 C HN 0.947 nan 8.230 nan 0.000 0.575 58 F N 4.179 123.941 119.950 -0.313 0.000 2.307 58 F HA -0.008 3.677 4.527 -1.403 0.000 0.301 58 F C 1.301 176.801 175.800 -0.500 0.000 1.076 58 F CA 1.181 59.038 58.000 -0.238 0.000 1.383 58 F CB -0.666 38.194 39.000 -0.234 0.000 1.055 58 F HN 0.577 nan 8.300 nan 0.000 0.526 59 F N -0.027 118.848 119.950 -1.792 0.000 2.343 59 F HA 0.091 3.774 4.527 -1.408 0.000 0.286 59 F C 2.168 177.177 175.800 -1.318 0.000 1.057 59 F CA 0.831 57.838 58.000 -1.654 0.000 1.365 59 F CB -0.605 37.542 39.000 -1.421 0.000 1.114 59 F HN 0.041 nan 8.300 nan 0.000 0.545 60 C N -0.730 118.128 119.300 -0.736 0.000 2.512 60 C HA 0.128 3.746 4.460 -1.402 0.000 0.276 60 C C 1.224 176.016 174.990 -0.330 0.000 1.368 60 C CA 0.369 59.133 59.018 -0.424 0.000 1.755 60 C CB -1.455 26.258 27.740 -0.045 0.000 2.008 60 C HN 0.675 nan 8.230 nan 0.000 0.511 61 F N -0.655 119.225 119.950 -0.116 0.000 2.794 61 F HA -0.213 3.471 4.527 -1.405 0.000 0.335 61 F C 0.675 176.474 175.800 -0.002 0.000 0.653 61 F CA 0.359 58.319 58.000 -0.066 0.000 1.266 61 F CB -1.676 37.277 39.000 -0.079 0.000 1.666 61 F HN 0.219 nan 8.300 nan 0.000 0.314 62 K N 2.059 122.537 120.400 0.129 0.000 2.312 62 K HA 0.264 3.743 4.320 -1.402 0.000 0.287 62 K C 0.306 177.018 176.600 0.188 0.000 1.062 62 K CA -0.104 56.274 56.287 0.152 0.000 0.934 62 K CB 0.579 33.171 32.500 0.155 0.000 1.027 62 K HN 0.196 nan 8.250 nan 0.000 0.478 63 E N 2.444 122.750 120.200 0.177 0.000 2.343 63 E HA 0.304 3.813 4.350 -1.402 0.000 0.269 63 E C -0.858 175.856 176.600 0.190 0.000 1.047 63 E CA -0.658 55.862 56.400 0.200 0.000 0.874 63 E CB 0.948 30.735 29.700 0.145 0.000 1.033 63 E HN 0.106 nan 8.360 nan 0.000 0.409 64 L N 2.383 123.753 121.223 0.245 0.000 2.513 64 L HA 0.294 3.792 4.340 -1.402 0.000 0.261 64 L C -1.423 175.500 176.870 0.088 0.000 0.945 64 L CA -0.442 54.466 54.840 0.113 0.000 0.848 64 L CB 1.823 43.980 42.059 0.163 0.000 1.334 64 L HN 0.610 nan 8.230 nan 0.000 0.407 65 E N 2.683 122.784 120.200 -0.165 0.000 2.423 65 E HA 0.743 4.252 4.350 -1.402 0.000 0.269 65 E C 0.053 176.392 176.600 -0.435 0.000 0.948 65 E CA -0.673 55.622 56.400 -0.175 0.000 0.802 65 E CB 1.393 31.077 29.700 -0.028 0.000 1.339 65 E HN 1.081 nan 8.360 nan 0.000 0.445 66 G N 0.561 109.194 108.800 -0.278 0.000 2.370 66 G HA2 -0.198 2.921 3.960 -1.402 0.000 0.268 66 G HA3 -0.198 2.921 3.960 -1.402 0.000 0.268 66 G C -0.928 173.826 174.900 -0.244 0.000 1.122 66 G CA -0.121 44.847 45.100 -0.219 0.000 0.963 66 G HN 0.322 nan 8.290 nan 0.000 0.500 67 W N 0.317 121.658 121.300 0.068 0.000 2.283 67 W HA 0.626 4.546 4.660 -1.233 0.000 0.341 67 W C 0.837 177.564 176.519 0.345 0.000 1.206 67 W CA -0.214 57.248 57.345 0.195 0.000 1.294 67 W CB 0.770 30.390 29.460 0.267 0.000 1.154 67 W HN 0.467 nan 8.180 nan 0.000 0.613 68 E N 1.679 122.196 120.200 0.528 0.000 2.292 68 E HA 0.235 3.744 4.350 -1.402 0.000 0.272 68 E C -2.215 174.116 176.600 -0.448 0.000 0.881 68 E CA -1.943 54.520 56.400 0.105 0.000 0.754 68 E CB 2.348 32.075 29.700 0.046 0.000 1.201 68 E HN 0.037 nan 8.360 nan 0.000 0.425 69 P HA -0.272 nan 4.420 nan 0.000 0.230 69 P C -0.117 176.957 177.300 -0.377 0.000 1.150 69 P CA 1.602 64.033 63.100 -1.116 0.000 0.933 69 P CB 0.031 31.259 31.700 -0.787 0.000 0.785 70 D N 0.685 120.950 120.400 -0.225 0.000 3.139 70 D HA 0.236 4.035 4.640 -1.402 0.000 0.268 70 D C -0.407 175.896 176.300 0.005 0.000 1.322 70 D CA 0.126 54.078 54.000 -0.079 0.000 0.940 70 D CB -0.478 40.283 40.800 -0.065 0.000 1.050 70 D HN 0.086 nan 8.370 nan 0.000 0.503 71 D N 0.263 120.705 120.400 0.069 0.000 2.505 71 D HA 0.134 3.933 4.640 -1.402 0.000 0.249 71 D C -0.262 176.156 176.300 0.196 0.000 1.082 71 D CA -0.541 53.567 54.000 0.180 0.000 0.839 71 D CB 1.257 42.271 40.800 0.358 0.000 1.317 71 D HN -0.128 nan 8.370 nan 0.000 0.497 72 N N 3.153 121.964 118.700 0.184 0.000 2.469 72 N HA 0.159 4.058 4.740 -1.402 0.000 0.239 72 N C -1.871 173.798 175.510 0.265 0.000 1.053 72 N CA -1.777 51.378 53.050 0.174 0.000 0.937 72 N CB 1.543 40.107 38.487 0.129 0.000 1.163 72 N HN 0.017 nan 8.380 nan 0.000 0.509 73 P HA -0.184 nan 4.420 nan 0.000 0.218 73 P C 1.436 179.052 177.300 0.526 0.000 1.150 73 P CA 0.730 64.035 63.100 0.341 0.000 0.841 73 P CB 0.360 32.114 31.700 0.090 0.000 0.784 74 I N -0.171 120.629 120.570 0.384 0.000 2.286 74 I HA -0.179 3.150 4.170 -1.402 0.000 0.245 74 I C 1.904 178.204 176.117 0.304 0.000 1.104 74 I CA 1.583 63.101 61.300 0.364 0.000 1.397 74 I CB -0.691 37.437 38.000 0.213 0.000 1.072 74 I HN -0.079 nan 8.210 nan 0.000 0.417 75 E N -0.167 120.176 120.200 0.239 0.000 2.072 75 E HA -0.261 3.248 4.350 -1.402 0.000 0.191 75 E C 1.984 178.702 176.600 0.196 0.000 0.985 75 E CA 1.245 57.745 56.400 0.167 0.000 0.801 75 E CB -0.176 29.597 29.700 0.122 0.000 0.750 75 E HN 0.464 nan 8.360 nan 0.000 0.452 76 E N 0.536 120.916 120.200 0.301 0.000 2.106 76 E HA -0.179 3.330 4.350 -1.402 0.000 0.192 76 E C 1.859 178.726 176.600 0.445 0.000 0.984 76 E CA 1.077 57.665 56.400 0.313 0.000 0.806 76 E CB -0.154 29.742 29.700 0.326 0.000 0.750 76 E HN 0.404 nan 8.360 nan 0.000 0.458 77 H N -0.980 118.375 119.070 0.475 0.000 2.326 77 H HA -0.084 3.623 4.556 -1.416 0.000 0.301 77 H C 2.229 177.700 175.328 0.238 0.000 1.081 77 H CA 1.263 57.603 56.048 0.488 0.000 1.334 77 H CB 0.200 30.271 29.762 0.514 0.000 1.385 77 H HN -0.045 nan 8.280 nan 0.000 0.504 78 R N 1.201 121.812 120.500 0.185 0.000 2.083 78 R HA -0.144 3.355 4.340 -1.402 0.000 0.237 78 R C 2.529 178.834 176.300 0.008 0.000 1.137 78 R CA 1.997 58.103 56.100 0.010 0.000 0.951 78 R CB -0.184 30.123 30.300 0.011 0.000 0.851 78 R HN 0.272 nan 8.270 nan 0.000 0.434 79 K N -0.813 119.577 120.400 -0.017 0.000 1.985 79 K HA -0.159 3.320 4.320 -1.402 0.000 0.210 79 K C 1.022 177.483 176.600 -0.232 0.000 1.047 79 K CA 1.582 57.758 56.287 -0.186 0.000 0.932 79 K CB -0.141 32.137 32.500 -0.370 0.000 0.716 79 K HN 0.400 nan 8.250 nan 0.000 0.439 80 H N -0.600 118.555 119.070 0.141 0.000 2.566 80 H HA 0.117 4.621 4.556 -0.087 0.000 0.280 80 H C 0.002 175.424 175.328 0.157 0.000 1.042 80 H CA 0.379 56.507 56.048 0.132 0.000 1.168 80 H CB 0.416 30.254 29.762 0.127 0.000 1.340 80 H HN 0.077 nan 8.280 nan 0.000 0.597 81 S N 0.555 116.374 115.700 0.199 0.000 2.539 81 S HA 0.078 3.707 4.470 -1.402 0.000 0.176 81 S C -1.830 172.811 174.600 0.068 0.000 0.829 81 S CA -0.625 57.678 58.200 0.172 0.000 0.990 81 S CB 0.295 63.669 63.200 0.290 0.000 1.717 81 S HN 0.097 nan 8.310 nan 0.000 0.519 82 P HA -0.059 nan 4.420 nan 0.000 0.218 82 P C 1.086 178.377 177.300 -0.016 0.000 1.146 82 P CA 1.372 64.467 63.100 -0.009 0.000 0.820 82 P CB -0.332 31.366 31.700 -0.003 0.000 0.778 83 G N -0.762 108.044 108.800 0.010 0.000 3.702 83 G HA2 0.103 3.222 3.960 -1.402 0.000 0.288 83 G HA3 0.103 3.222 3.960 -1.402 0.000 0.288 83 G C -0.138 174.779 174.900 0.029 0.000 1.193 83 G CA -0.259 44.849 45.100 0.013 0.000 0.952 83 G HN 0.361 nan 8.290 nan 0.000 0.544 84 C N 1.576 120.883 119.300 0.011 0.000 2.464 84 C HA 0.582 4.201 4.460 -1.402 0.000 0.370 84 C C 2.047 177.053 174.990 0.025 0.000 1.267 84 C CA -0.017 59.040 59.018 0.066 0.000 1.781 84 C CB -0.274 27.484 27.740 0.030 0.000 2.431 84 C HN 0.578 nan 8.230 nan 0.000 0.556 85 A N 5.006 127.897 122.820 0.117 0.000 1.978 85 A HA -0.136 3.343 4.320 -1.402 0.000 0.220 85 A C 1.767 179.183 177.584 -0.281 0.000 1.170 85 A CA 1.720 53.748 52.037 -0.015 0.000 0.636 85 A CB -0.714 18.380 19.000 0.157 0.000 0.810 85 A HN 1.042 nan 8.150 nan 0.000 0.448 86 F N 0.697 120.221 119.950 -0.709 0.000 2.154 86 F HA -0.166 3.516 4.527 -1.408 0.000 0.301 86 F C 1.698 177.295 175.800 -0.338 0.000 1.087 86 F CA 1.704 59.249 58.000 -0.758 0.000 1.274 86 F CB -0.217 38.321 39.000 -0.771 0.000 1.009 86 F HN 0.156 nan 8.300 nan 0.000 0.485 87 L N -0.089 120.927 121.223 -0.344 0.000 2.291 87 L HA -0.121 3.378 4.340 -1.402 0.000 0.214 87 L C 2.556 179.239 176.870 -0.310 0.000 1.120 87 L CA 1.314 55.933 54.840 -0.369 0.000 0.799 87 L CB -1.170 40.717 42.059 -0.287 0.000 0.925 87 L HN 0.356 nan 8.230 nan 0.000 0.446 88 T N -1.648 112.750 114.554 -0.259 0.000 2.770 88 T HA -0.095 3.414 4.350 -1.402 0.000 0.263 88 T C 1.139 175.716 174.700 -0.205 0.000 1.039 88 T CA 0.612 62.599 62.100 -0.188 0.000 1.142 88 T CB -1.062 67.725 68.868 -0.134 0.000 0.868 88 T HN 0.134 nan 8.240 nan 0.000 0.435 89 V N 1.163 120.921 119.914 -0.260 0.000 2.456 89 V HA 0.223 3.501 4.120 -1.402 0.000 0.247 89 V C 0.411 176.364 176.094 -0.236 0.000 1.056 89 V CA -0.407 61.754 62.300 -0.230 0.000 1.203 89 V CB -1.265 30.409 31.823 -0.248 0.000 1.185 89 V HN 0.350 nan 8.190 nan 0.000 0.477 90 K N 4.514 124.816 120.400 -0.163 0.000 2.989 90 K HA 0.228 3.707 4.320 -1.402 0.000 0.264 90 K C 0.154 176.689 176.600 -0.109 0.000 1.228 90 K CA 0.160 56.366 56.287 -0.134 0.000 1.186 90 K CB -0.141 32.302 32.500 -0.095 0.000 1.409 90 K HN 0.866 nan 8.250 nan 0.000 0.271 91 K N 1.358 121.681 120.400 -0.128 0.000 2.580 91 K HA 0.014 3.492 4.320 -1.402 0.000 0.258 91 K C -1.024 175.525 176.600 -0.086 0.000 0.936 91 K CA -0.722 55.513 56.287 -0.087 0.000 0.852 91 K CB 1.130 33.588 32.500 -0.069 0.000 1.329 91 K HN 0.059 nan 8.250 nan 0.000 0.430 92 Q N 5.529 125.300 119.800 -0.049 0.000 2.300 92 Q HA -0.012 3.486 4.340 -1.402 0.000 0.280 92 Q C 0.997 177.002 176.000 0.008 0.000 1.033 92 Q CA -0.116 55.679 55.803 -0.013 0.000 0.903 92 Q CB 0.479 29.218 28.738 0.003 0.000 1.195 92 Q HN 0.665 nan 8.270 nan 0.000 0.386 93 M N 1.472 121.108 119.600 0.060 0.000 2.164 93 M HA -0.234 3.405 4.480 -1.402 0.000 0.251 93 M C 1.242 177.553 176.300 0.018 0.000 1.087 93 M CA 1.780 57.131 55.300 0.084 0.000 1.071 93 M CB -1.161 31.546 32.600 0.179 0.000 1.347 93 M HN 0.606 nan 8.290 nan 0.000 0.399 94 E N 0.393 120.596 120.200 0.005 0.000 2.333 94 E HA -0.144 3.365 4.350 -1.402 0.000 0.198 94 E C 1.429 178.016 176.600 -0.022 0.000 1.007 94 E CA 0.885 57.274 56.400 -0.019 0.000 0.845 94 E CB -0.264 29.429 29.700 -0.012 0.000 0.766 94 E HN 0.668 nan 8.360 nan 0.000 0.507 95 E N -0.256 119.935 120.200 -0.016 0.000 2.481 95 E HA 0.147 3.656 4.350 -1.402 0.000 0.198 95 E C 0.105 176.696 176.600 -0.015 0.000 1.027 95 E CA -0.199 56.190 56.400 -0.018 0.000 0.900 95 E CB 0.469 30.157 29.700 -0.020 0.000 0.993 95 E HN 0.096 nan 8.360 nan 0.000 0.482 96 L N 1.427 122.645 121.223 -0.008 0.000 2.349 96 L HA 0.166 3.664 4.340 -1.402 0.000 0.275 96 L C 0.849 177.725 176.870 0.010 0.000 1.115 96 L CA -0.360 54.484 54.840 0.006 0.000 0.820 96 L CB 1.002 43.082 42.059 0.035 0.000 1.135 96 L HN -0.032 nan 8.230 nan 0.000 0.445 97 T N 1.171 115.735 114.554 0.016 0.000 2.748 97 T HA 0.077 3.586 4.350 -1.402 0.000 0.304 97 T C 1.199 175.932 174.700 0.055 0.000 1.041 97 T CA -0.583 61.530 62.100 0.021 0.000 1.033 97 T CB 0.946 69.825 68.868 0.019 0.000 0.995 97 T HN 0.344 nan 8.240 nan 0.000 0.536 98 V N 2.575 122.522 119.914 0.055 0.000 2.970 98 V HA -0.018 3.261 4.120 -1.402 0.000 0.260 98 V C 2.705 178.877 176.094 0.130 0.000 1.100 98 V CA 1.587 63.953 62.300 0.110 0.000 1.122 98 V CB -0.781 31.087 31.823 0.075 0.000 0.721 98 V HN 0.914 nan 8.190 nan 0.000 0.483 99 S N 0.398 116.142 115.700 0.073 0.000 2.338 99 S HA -0.195 3.434 4.470 -1.402 0.000 0.218 99 S C 1.998 176.622 174.600 0.040 0.000 1.032 99 S CA 1.830 60.060 58.200 0.050 0.000 0.999 99 S CB -0.107 63.111 63.200 0.030 0.000 0.905 99 S HN 0.733 nan 8.310 nan 0.000 0.439 100 E N -0.014 120.208 120.200 0.037 0.000 2.110 100 E HA -0.135 3.373 4.350 -1.402 0.000 0.193 100 E C 1.758 178.364 176.600 0.010 0.000 0.988 100 E CA 1.311 57.721 56.400 0.017 0.000 0.804 100 E CB -0.280 29.427 29.700 0.012 0.000 0.745 100 E HN 0.670 nan 8.360 nan 0.000 0.458 101 F N 1.145 121.046 119.950 -0.082 0.000 2.186 101 F HA -0.122 3.563 4.527 -1.403 0.000 0.299 101 F C 1.725 177.444 175.800 -0.135 0.000 1.090 101 F CA 1.159 59.065 58.000 -0.157 0.000 1.307 101 F CB 0.065 38.919 39.000 -0.244 0.000 1.019 101 F HN -0.094 nan 8.300 nan 0.000 0.489 102 L N 0.203 121.285 121.223 -0.236 0.000 2.179 102 L HA -0.116 3.383 4.340 -1.402 0.000 0.208 102 L C 2.387 179.149 176.870 -0.181 0.000 1.096 102 L CA 1.223 55.913 54.840 -0.252 0.000 0.779 102 L CB -0.682 41.381 42.059 0.007 0.000 0.922 102 L HN 0.118 nan 8.230 nan 0.000 0.443 103 K N 1.348 121.685 120.400 -0.106 0.000 1.965 103 K HA -0.172 3.307 4.320 -1.402 0.000 0.214 103 K C 1.997 178.563 176.600 -0.055 0.000 1.046 103 K CA 1.704 57.959 56.287 -0.052 0.000 0.944 103 K CB -0.676 31.808 32.500 -0.026 0.000 0.726 103 K HN 0.054 nan 8.250 nan 0.000 0.441 104 L N 0.777 121.963 121.223 -0.062 0.000 2.064 104 L HA -0.267 3.232 4.340 -1.402 0.000 0.216 104 L C 2.132 179.072 176.870 0.117 0.000 1.077 104 L CA 1.944 56.813 54.840 0.048 0.000 0.766 104 L CB -0.587 41.478 42.059 0.011 0.000 0.890 104 L HN 0.467 nan 8.230 nan 0.000 0.435 105 D N -0.803 119.484 120.400 -0.188 0.000 2.371 105 D HA -0.144 3.655 4.640 -1.402 0.000 0.221 105 D C 2.202 178.488 176.300 -0.024 0.000 0.986 105 D CA 0.432 54.353 54.000 -0.132 0.000 0.899 105 D CB 0.127 40.603 40.800 -0.540 0.000 0.902 105 D HN 0.087 nan 8.370 nan 0.000 0.530 106 R N -0.238 120.247 120.500 -0.025 0.000 2.093 106 R HA -0.093 3.406 4.340 -1.402 0.000 0.224 106 R C 2.091 178.395 176.300 0.006 0.000 1.101 106 R CA 1.063 57.166 56.100 0.005 0.000 0.979 106 R CB -0.013 30.289 30.300 0.005 0.000 0.877 106 R HN 0.164 nan 8.270 nan 0.000 0.441 107 Q N 0.450 120.264 119.800 0.023 0.000 2.016 107 Q HA -0.167 3.332 4.340 -1.402 0.000 0.200 107 Q C 2.192 178.094 176.000 -0.163 0.000 0.978 107 Q CA 1.677 57.479 55.803 -0.002 0.000 0.833 107 Q CB -0.076 28.729 28.738 0.112 0.000 0.895 107 Q HN 0.185 nan 8.270 nan 0.000 0.427 108 R N -0.422 119.868 120.500 -0.350 0.000 2.115 108 R HA -0.246 3.252 4.340 -1.402 0.000 0.239 108 R C 2.122 178.310 176.300 -0.185 0.000 1.133 108 R CA 1.734 57.409 56.100 -0.708 0.000 0.935 108 R CB -0.601 29.312 30.300 -0.646 0.000 0.853 108 R HN 0.392 nan 8.270 nan 0.000 0.433 109 A N 0.851 123.655 122.820 -0.026 0.000 1.940 109 A HA -0.225 3.254 4.320 -1.402 0.000 0.219 109 A C 2.087 179.689 177.584 0.030 0.000 1.176 109 A CA 1.804 53.873 52.037 0.053 0.000 0.631 109 A CB -0.447 18.598 19.000 0.074 0.000 0.814 109 A HN 0.415 nan 8.150 nan 0.000 0.446 110 K N -0.489 119.912 120.400 0.001 0.000 2.148 110 K HA -0.148 3.331 4.320 -1.402 0.000 0.204 110 K C 1.570 178.179 176.600 0.014 0.000 1.050 110 K CA 1.428 57.717 56.287 0.004 0.000 0.942 110 K CB -0.120 32.379 32.500 -0.002 0.000 0.724 110 K HN 0.452 nan 8.250 nan 0.000 0.446 111 N N 1.150 119.855 118.700 0.008 0.000 2.135 111 N HA -0.163 3.736 4.740 -1.402 0.000 0.186 111 N C 1.448 177.078 175.510 0.199 0.000 1.027 111 N CA 1.026 54.117 53.050 0.069 0.000 0.849 111 N CB -0.218 38.227 38.487 -0.070 0.000 1.002 111 N HN 0.222 nan 8.380 nan 0.000 0.425 112 K N 1.552 122.120 120.400 0.279 0.000 2.034 112 K HA -0.178 3.301 4.320 -1.402 0.000 0.214 112 K C 2.092 178.627 176.600 -0.108 0.000 1.051 112 K CA 1.809 58.046 56.287 -0.083 0.000 0.931 112 K CB -0.319 32.109 32.500 -0.120 0.000 0.715 112 K HN 0.328 nan 8.250 nan 0.000 0.446 113 I N -1.511 119.036 120.570 -0.037 0.000 2.208 113 I HA -0.174 3.154 4.170 -1.402 0.000 0.245 113 I C 2.248 178.351 176.117 -0.023 0.000 1.097 113 I CA 1.737 63.015 61.300 -0.035 0.000 1.363 113 I CB -0.776 37.215 38.000 -0.014 0.000 1.051 113 I HN 0.096 nan 8.210 nan 0.000 0.413 114 A N 0.805 123.627 122.820 0.003 0.000 2.178 114 A HA -0.165 3.314 4.320 -1.402 0.000 0.218 114 A C 2.199 179.790 177.584 0.012 0.000 1.157 114 A CA 1.749 53.794 52.037 0.013 0.000 0.689 114 A CB -0.508 18.509 19.000 0.029 0.000 0.787 114 A HN 0.470 nan 8.150 nan 0.000 0.465 115 K N -0.079 120.315 120.400 -0.009 0.000 2.262 115 K HA 0.054 3.533 4.320 -1.402 0.000 0.200 115 K C 1.462 178.029 176.600 -0.055 0.000 1.049 115 K CA 1.183 57.453 56.287 -0.029 0.000 0.979 115 K CB 0.005 32.444 32.500 -0.101 0.000 0.773 115 K HN 0.394 nan 8.250 nan 0.000 0.474 116 E N -0.977 119.182 120.200 -0.068 0.000 2.230 116 E HA 0.009 3.518 4.350 -1.402 0.000 0.192 116 E C 1.426 178.006 176.600 -0.033 0.000 0.987 116 E CA 1.014 57.379 56.400 -0.058 0.000 0.841 116 E CB 0.001 29.661 29.700 -0.066 0.000 0.783 116 E HN 0.166 nan 8.360 nan 0.000 0.481 117 T N 0.897 115.437 114.554 -0.023 0.000 2.849 117 T HA -0.110 3.399 4.350 -1.402 0.000 0.270 117 T C 0.254 174.950 174.700 -0.007 0.000 1.066 117 T CA 0.794 62.887 62.100 -0.011 0.000 1.130 117 T CB -0.323 68.543 68.868 -0.003 0.000 0.864 117 T HN 0.168 nan 8.240 nan 0.000 0.481 118 N N 0.000 118.695 118.700 -0.008 0.000 1.763 118 N HA 0.000 3.899 4.740 -1.402 0.000 0.220 118 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 118 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 118 N HN 0.000 nan 8.380 nan 0.000 0.667