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 2waq_1_L DATA FIRST_RESID 1 DATA SEQUENCE MEIKILKSES NYLELEIEGE DHTLGNLIAG TLRKISGVSF ASYYQPHPLT DATA SEQUENCE DKIIVKILTD GSIAPKDALL KAIETVRVMA SHYIDEIKGL T 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.289 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.019 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 2 E N 2.332 122.523 120.200 -0.016 0.000 2.266 2 E HA 0.648 4.999 4.350 0.001 0.000 0.277 2 E C -0.706 175.884 176.600 -0.017 0.000 1.018 2 E CA -0.583 55.808 56.400 -0.014 0.000 0.840 2 E CB 2.548 32.242 29.700 -0.011 0.000 1.082 2 E HN 0.651 nan 8.360 nan 0.000 0.395 3 I N 2.754 123.315 120.570 -0.015 0.000 2.353 3 I HA 0.161 4.331 4.170 0.001 0.000 0.293 3 I C 0.298 176.408 176.117 -0.010 0.000 0.992 3 I CA -0.216 61.075 61.300 -0.016 0.000 1.268 3 I CB 0.696 38.686 38.000 -0.018 0.000 1.387 3 I HN -0.020 nan 8.210 nan 0.000 0.478 4 K N 6.779 127.174 120.400 -0.008 0.000 2.427 4 K HA 0.534 4.854 4.320 0.001 0.000 0.252 4 K C -0.823 175.779 176.600 0.004 0.000 0.931 4 K CA -0.695 55.591 56.287 -0.001 0.000 0.793 4 K CB 2.440 34.940 32.500 0.000 0.000 1.211 4 K HN 0.565 nan 8.250 nan 0.000 0.426 5 I N 1.390 121.965 120.570 0.008 0.000 2.308 5 I HA 0.171 4.342 4.170 0.001 0.000 0.293 5 I C 0.868 177.002 176.117 0.027 0.000 1.078 5 I CA -0.323 60.987 61.300 0.016 0.000 1.292 5 I CB 0.263 38.272 38.000 0.015 0.000 1.423 5 I HN 0.432 nan 8.210 nan 0.000 0.493 6 L N 4.551 125.797 121.223 0.039 0.000 2.168 6 L HA 0.247 4.587 4.340 0.001 0.000 0.203 6 L C 0.963 177.873 176.870 0.066 0.000 1.078 6 L CA 0.948 55.819 54.840 0.052 0.000 0.780 6 L CB 0.099 42.198 42.059 0.066 0.000 0.939 6 L HN 0.692 nan 8.230 nan 0.000 0.451 7 K N -0.594 119.859 120.400 0.089 0.000 2.635 7 K HA 0.157 4.478 4.320 0.001 0.000 0.266 7 K C -1.344 175.338 176.600 0.138 0.000 1.033 7 K CA -0.040 56.313 56.287 0.110 0.000 0.919 7 K CB 1.580 34.161 32.500 0.137 0.000 1.289 7 K HN -0.228 nan 8.250 nan 0.000 0.463 8 S N 3.431 119.190 115.700 0.099 0.000 2.577 8 S HA 0.315 4.785 4.470 0.001 0.000 0.294 8 S C -1.371 173.284 174.600 0.093 0.000 1.161 8 S CA -0.455 57.802 58.200 0.095 0.000 1.143 8 S CB 0.832 64.065 63.200 0.055 0.000 0.991 8 S HN 0.592 nan 8.310 nan 0.000 0.475 9 E N 3.338 123.617 120.200 0.131 0.000 2.220 9 E HA 0.623 4.973 4.350 0.001 0.000 0.256 9 E C 0.579 177.243 176.600 0.106 0.000 0.881 9 E CA -0.131 56.327 56.400 0.096 0.000 0.766 9 E CB 0.995 30.737 29.700 0.070 0.000 1.187 9 E HN 0.591 nan 8.360 nan 0.000 0.419 10 S N 3.825 119.568 115.700 0.071 0.000 4.158 10 S HA -0.317 4.153 4.470 0.001 0.000 0.538 10 S C 0.877 175.521 174.600 0.073 0.000 1.845 10 S CA 1.763 60.000 58.200 0.063 0.000 4.227 10 S CB -1.011 62.223 63.200 0.057 0.000 0.452 10 S HN 0.764 nan 8.310 nan 0.000 0.455 11 N N 0.316 119.076 118.700 0.099 0.000 2.177 11 N HA 0.278 5.019 4.740 0.001 0.000 0.218 11 N C -0.601 174.986 175.510 0.128 0.000 1.182 11 N CA 0.103 53.208 53.050 0.091 0.000 0.882 11 N CB 0.614 39.148 38.487 0.077 0.000 1.052 11 N HN 0.532 nan 8.380 nan 0.000 0.519 12 Y N 0.999 121.318 120.300 0.032 0.000 2.361 12 Y HA 0.517 5.068 4.550 0.001 0.000 0.332 12 Y C -0.817 175.100 175.900 0.029 0.000 1.101 12 Y CA -0.892 57.232 58.100 0.040 0.000 1.137 12 Y CB 1.006 39.498 38.460 0.053 0.000 1.207 12 Y HN -0.123 nan 8.280 nan 0.000 0.463 13 L N 4.979 125.987 121.223 -0.359 0.000 2.410 13 L HA 0.488 4.828 4.340 0.001 0.000 0.270 13 L C -1.611 175.105 176.870 -0.256 0.000 0.983 13 L CA -0.556 54.175 54.840 -0.182 0.000 0.822 13 L CB 2.077 44.054 42.059 -0.137 0.000 1.285 13 L HN 0.701 nan 8.230 nan 0.000 0.409 14 E N 3.643 123.835 120.200 -0.012 0.000 2.255 14 E HA 0.513 4.864 4.350 0.001 0.000 0.245 14 E C -1.786 174.833 176.600 0.030 0.000 0.909 14 E CA -0.278 56.154 56.400 0.052 0.000 0.747 14 E CB 0.991 30.814 29.700 0.206 0.000 1.215 14 E HN 0.548 nan 8.360 nan 0.000 0.424 15 L N 2.809 124.030 121.223 -0.003 0.000 2.331 15 L HA 0.554 4.894 4.340 0.001 0.000 0.275 15 L C -0.781 176.087 176.870 -0.004 0.000 1.022 15 L CA -0.352 54.484 54.840 -0.008 0.000 0.812 15 L CB 1.729 43.770 42.059 -0.030 0.000 1.257 15 L HN 0.527 nan 8.230 nan 0.000 0.435 16 E N 4.479 124.673 120.200 -0.010 0.000 2.325 16 E HA 0.355 4.705 4.350 0.001 0.000 0.248 16 E C -1.503 175.081 176.600 -0.027 0.000 0.912 16 E CA -0.422 55.966 56.400 -0.019 0.000 0.782 16 E CB 0.854 30.548 29.700 -0.010 0.000 1.264 16 E HN 0.549 nan 8.360 nan 0.000 0.417 17 I N 3.395 123.942 120.570 -0.038 0.000 2.315 17 I HA 0.208 4.379 4.170 0.001 0.000 0.291 17 I C 0.419 176.511 176.117 -0.041 0.000 1.006 17 I CA -0.283 60.993 61.300 -0.040 0.000 1.265 17 I CB 1.330 39.300 38.000 -0.050 0.000 1.387 17 I HN 0.495 nan 8.210 nan 0.000 0.475 18 E N 5.404 125.585 120.200 -0.032 0.000 2.731 18 E HA 0.438 4.788 4.350 0.001 0.000 0.220 18 E C 0.624 177.209 176.600 -0.025 0.000 1.087 18 E CA -0.150 56.233 56.400 -0.028 0.000 1.020 18 E CB 0.215 29.903 29.700 -0.020 0.000 1.339 18 E HN 0.967 nan 8.360 nan 0.000 0.444 19 G N 2.306 111.088 108.800 -0.030 0.000 4.474 19 G HA2 -0.068 3.893 3.960 0.001 0.000 0.202 19 G HA3 -0.068 3.893 3.960 0.001 0.000 0.202 19 G C -0.164 174.718 174.900 -0.029 0.000 0.708 19 G CA -0.464 44.621 45.100 -0.025 0.000 0.806 19 G HN 0.246 nan 8.290 nan 0.000 0.508 20 E N 1.394 121.569 120.200 -0.042 0.000 2.263 20 E HA 0.472 4.822 4.350 0.001 0.000 0.264 20 E C -0.665 175.899 176.600 -0.060 0.000 0.923 20 E CA -0.503 55.867 56.400 -0.051 0.000 0.802 20 E CB 2.327 31.986 29.700 -0.069 0.000 1.228 20 E HN 0.409 nan 8.360 nan 0.000 0.417 21 D N -0.305 120.063 120.400 -0.052 0.000 2.568 21 D HA 0.125 4.765 4.640 0.001 0.000 0.219 21 D C 0.958 177.204 176.300 -0.090 0.000 1.239 21 D CA -0.375 53.594 54.000 -0.051 0.000 1.096 21 D CB 0.067 40.904 40.800 0.062 0.000 1.198 21 D HN 0.417 nan 8.370 nan 0.000 0.620 22 H N -0.223 118.865 119.070 0.030 0.000 2.491 22 H HA -0.023 4.534 4.556 0.001 0.000 0.290 22 H C 1.743 177.011 175.328 -0.101 0.000 1.050 22 H CA 1.540 57.610 56.048 0.036 0.000 1.309 22 H CB 0.006 29.843 29.762 0.125 0.000 1.392 22 H HN 0.390 nan 8.280 nan 0.000 0.554 23 T N 1.318 115.893 114.554 0.036 0.000 2.652 23 T HA -0.140 4.211 4.350 0.001 0.000 0.267 23 T C 2.224 176.858 174.700 -0.110 0.000 1.039 23 T CA 1.050 63.131 62.100 -0.032 0.000 1.153 23 T CB -0.306 68.548 68.868 -0.024 0.000 0.863 23 T HN 0.114 nan 8.240 nan 0.000 0.428 24 L N 0.560 121.700 121.223 -0.138 0.000 2.202 24 L HA 0.320 4.660 4.340 0.001 0.000 0.205 24 L C 2.659 179.357 176.870 -0.287 0.000 1.083 24 L CA 1.106 55.844 54.840 -0.170 0.000 0.790 24 L CB -0.847 41.135 42.059 -0.127 0.000 0.942 24 L HN 0.327 nan 8.230 nan 0.000 0.452 25 G N -0.494 108.050 108.800 -0.427 0.000 2.476 25 G HA2 -0.392 3.568 3.960 0.001 0.000 0.218 25 G HA3 -0.392 3.568 3.960 0.001 0.000 0.218 25 G C 1.444 175.587 174.900 -1.262 0.000 1.164 25 G CA 1.107 45.693 45.100 -0.857 0.000 0.768 25 G HN 0.431 nan 8.290 nan 0.000 0.560 26 N N -0.331 117.759 118.700 -1.017 0.000 2.331 26 N HA -0.003 4.737 4.740 0.001 0.000 0.180 26 N C 1.996 177.365 175.510 -0.235 0.000 1.019 26 N CA 0.523 53.270 53.050 -0.505 0.000 0.881 26 N CB -0.162 38.259 38.487 -0.110 0.000 0.972 26 N HN 0.244 nan 8.380 nan 0.000 0.435 27 L N 0.324 121.412 121.223 -0.224 0.000 2.044 27 L HA 0.115 4.455 4.340 0.001 0.000 0.205 27 L C 1.752 178.547 176.870 -0.125 0.000 1.075 27 L CA 1.428 56.184 54.840 -0.140 0.000 0.747 27 L CB -0.434 41.548 42.059 -0.128 0.000 0.903 27 L HN 0.188 nan 8.230 nan 0.000 0.435 28 I N -0.499 119.979 120.570 -0.154 0.000 2.233 28 I HA -0.197 3.974 4.170 0.001 0.000 0.243 28 I C 2.560 178.617 176.117 -0.101 0.000 1.093 28 I CA 1.111 62.339 61.300 -0.119 0.000 1.380 28 I CB -0.769 37.157 38.000 -0.124 0.000 1.067 28 I HN 0.279 nan 8.210 nan 0.000 0.413 29 A N 0.972 123.724 122.820 -0.114 0.000 1.972 29 A HA -0.071 4.250 4.320 0.001 0.000 0.219 29 A C 2.401 179.971 177.584 -0.023 0.000 1.169 29 A CA 1.761 53.771 52.037 -0.045 0.000 0.635 29 A CB -1.299 17.743 19.000 0.069 0.000 0.810 29 A HN 0.475 nan 8.150 nan 0.000 0.446 30 G N -1.229 107.551 108.800 -0.032 0.000 2.421 30 G HA2 0.033 3.994 3.960 0.001 0.000 0.217 30 G HA3 0.033 3.994 3.960 0.001 0.000 0.217 30 G C 0.989 175.875 174.900 -0.023 0.000 1.143 30 G CA 1.311 46.403 45.100 -0.013 0.000 0.784 30 G HN 0.444 nan 8.290 nan 0.000 0.541 31 T N 0.893 115.423 114.554 -0.040 0.000 3.240 31 T HA 0.527 4.878 4.350 0.001 0.000 0.248 31 T C 0.991 175.668 174.700 -0.039 0.000 0.929 31 T CA -0.122 61.956 62.100 -0.037 0.000 0.939 31 T CB 0.270 69.112 68.868 -0.042 0.000 1.114 31 T HN 0.117 nan 8.240 nan 0.000 0.558 32 L N -0.869 120.332 121.223 -0.037 0.000 2.860 32 L HA 0.300 4.641 4.340 0.001 0.000 0.251 32 L C 2.404 179.256 176.870 -0.030 0.000 1.041 32 L CA -0.161 54.654 54.840 -0.042 0.000 0.985 32 L CB 0.303 42.324 42.059 -0.065 0.000 1.656 32 L HN 0.052 nan 8.230 nan 0.000 0.526 33 R N 1.027 121.515 120.500 -0.021 0.000 2.105 33 R HA -0.186 4.155 4.340 0.001 0.000 0.239 33 R C 1.874 178.178 176.300 0.006 0.000 1.135 33 R CA 1.476 57.576 56.100 0.000 0.000 0.967 33 R CB -0.236 30.073 30.300 0.015 0.000 0.861 33 R HN 0.330 nan 8.270 nan 0.000 0.442 34 K N 0.506 120.905 120.400 -0.001 0.000 2.097 34 K HA -0.041 4.279 4.320 0.001 0.000 0.206 34 K C 0.829 177.428 176.600 -0.001 0.000 1.049 34 K CA 0.725 57.012 56.287 0.000 0.000 0.933 34 K CB -0.167 32.330 32.500 -0.005 0.000 0.717 34 K HN 0.129 nan 8.250 nan 0.000 0.442 35 I N 2.349 122.916 120.570 -0.006 0.000 2.618 35 I HA -0.066 4.105 4.170 0.001 0.000 0.284 35 I C 0.031 176.148 176.117 0.000 0.000 1.146 35 I CA -0.075 61.221 61.300 -0.006 0.000 1.425 35 I CB 0.845 38.837 38.000 -0.013 0.000 1.383 35 I HN -0.013 nan 8.210 nan 0.000 0.562 36 S N 4.929 120.630 115.700 0.002 0.000 2.516 36 S HA 0.381 4.852 4.470 0.001 0.000 0.282 36 S C 1.066 175.671 174.600 0.008 0.000 1.286 36 S CA 0.395 58.599 58.200 0.007 0.000 1.066 36 S CB 1.006 64.209 63.200 0.006 0.000 0.884 36 S HN 1.098 nan 8.310 nan 0.000 0.491 37 G N 2.149 110.958 108.800 0.014 0.000 2.493 37 G HA2 -0.245 3.715 3.960 0.001 0.000 0.206 37 G HA3 -0.245 3.715 3.960 0.001 0.000 0.206 37 G C 0.012 174.925 174.900 0.021 0.000 1.109 37 G CA -0.315 44.794 45.100 0.016 0.000 0.689 37 G HN 0.748 nan 8.290 nan 0.000 0.516 38 V N 2.820 122.742 119.914 0.014 0.000 2.421 38 V HA 0.472 4.593 4.120 0.001 0.000 0.271 38 V C 1.554 177.670 176.094 0.037 0.000 1.031 38 V CA 1.264 63.572 62.300 0.013 0.000 1.032 38 V CB 0.975 32.791 31.823 -0.012 0.000 1.009 38 V HN 0.589 nan 8.190 nan 0.000 0.477 39 S N 4.847 120.588 115.700 0.069 0.000 2.315 39 S HA 0.079 4.549 4.470 0.001 0.000 0.211 39 S C 0.552 175.260 174.600 0.179 0.000 1.029 39 S CA 0.424 58.690 58.200 0.111 0.000 0.956 39 S CB 0.016 63.291 63.200 0.125 0.000 0.918 39 S HN 0.625 nan 8.310 nan 0.000 0.470 40 F N 2.480 122.448 119.950 0.031 0.000 2.325 40 F HA 0.734 5.261 4.527 0.001 0.000 0.369 40 F C -0.512 175.300 175.800 0.021 0.000 1.095 40 F CA -1.308 56.713 58.000 0.036 0.000 1.082 40 F CB 0.758 39.795 39.000 0.062 0.000 1.289 40 F HN 0.223 nan 8.300 nan 0.000 0.462 41 A N 4.777 127.385 122.820 -0.353 0.000 2.291 41 A HA 0.782 5.103 4.320 0.001 0.000 0.311 41 A C -0.777 176.568 177.584 -0.398 0.000 1.224 41 A CA 0.069 51.865 52.037 -0.403 0.000 0.821 41 A CB 0.691 19.587 19.000 -0.173 0.000 1.172 41 A HN 0.991 nan 8.150 nan 0.000 0.494 42 S N 1.415 116.838 115.700 -0.463 0.000 2.625 42 S HA 0.859 5.329 4.470 0.001 0.000 0.271 42 S C -0.840 173.766 174.600 0.010 0.000 1.161 42 S CA -0.537 57.550 58.200 -0.189 0.000 0.820 42 S CB 1.118 64.186 63.200 -0.219 0.000 1.137 42 S HN 1.778 nan 8.310 nan 0.000 0.470 43 Y N -0.574 119.717 120.300 -0.015 0.000 2.638 43 Y HA 0.884 5.435 4.550 0.001 0.000 0.339 43 Y C -1.105 174.921 175.900 0.209 0.000 1.084 43 Y CA -1.457 56.679 58.100 0.060 0.000 1.068 43 Y CB 1.050 39.500 38.460 -0.016 0.000 1.294 43 Y HN 1.164 nan 8.280 nan 0.000 0.480 44 Y N -0.425 119.631 120.300 -0.407 0.000 2.750 44 Y HA 0.480 5.031 4.550 0.001 0.000 0.335 44 Y C -1.980 173.798 175.900 -0.204 0.000 1.252 44 Y CA -1.381 56.409 58.100 -0.517 0.000 1.064 44 Y CB 1.591 39.901 38.460 -0.250 0.000 1.321 44 Y HN 0.875 nan 8.280 nan 0.000 0.451 45 Q N 3.302 122.877 119.800 -0.375 0.000 2.307 45 Q HA 0.394 4.734 4.340 0.001 0.000 0.262 45 Q C -2.025 173.779 176.000 -0.327 0.000 0.961 45 Q CA -2.369 53.210 55.803 -0.374 0.000 0.882 45 Q CB 2.018 30.620 28.738 -0.226 0.000 1.264 45 Q HN 0.574 nan 8.270 nan 0.000 0.446 46 P HA -0.162 nan 4.420 nan 0.000 0.215 46 P C -0.454 176.927 177.300 0.134 0.000 1.157 46 P CA 1.393 64.432 63.100 -0.102 0.000 0.868 46 P CB 0.291 31.935 31.700 -0.092 0.000 0.788 47 H N -2.767 116.283 119.070 -0.034 0.000 3.129 47 H HA 0.145 4.702 4.556 0.001 0.000 0.342 47 H C -2.219 173.114 175.328 0.009 0.000 1.092 47 H CA -1.322 54.730 56.048 0.007 0.000 1.310 47 H CB 2.278 32.046 29.762 0.010 0.000 1.932 47 H HN -0.300 nan 8.280 nan 0.000 0.507 48 P HA -0.138 nan 4.420 nan 0.000 0.217 48 P C 1.551 178.791 177.300 -0.101 0.000 1.148 48 P CA 1.085 64.079 63.100 -0.177 0.000 0.834 48 P CB 0.363 31.925 31.700 -0.229 0.000 0.783 49 L N -1.600 119.567 121.223 -0.093 0.000 2.072 49 L HA -0.024 4.317 4.340 0.001 0.000 0.205 49 L C 1.077 177.981 176.870 0.056 0.000 1.079 49 L CA 1.114 55.974 54.840 0.034 0.000 0.752 49 L CB -1.150 40.986 42.059 0.129 0.000 0.906 49 L HN 0.041 nan 8.230 nan 0.000 0.436 50 T N -3.299 111.307 114.554 0.086 0.000 2.733 50 T HA 0.156 4.507 4.350 0.001 0.000 0.294 50 T C -0.236 174.473 174.700 0.016 0.000 0.956 50 T CA -0.706 61.425 62.100 0.050 0.000 0.987 50 T CB 1.161 70.062 68.868 0.056 0.000 0.920 50 T HN -0.084 nan 8.240 nan 0.000 0.470 51 D N 2.971 123.373 120.400 0.004 0.000 2.600 51 D HA 0.233 4.874 4.640 0.001 0.000 0.226 51 D C -0.194 176.088 176.300 -0.030 0.000 1.119 51 D CA 0.033 54.026 54.000 -0.012 0.000 1.051 51 D CB -0.094 40.702 40.800 -0.006 0.000 1.106 51 D HN 0.489 nan 8.370 nan 0.000 0.491 52 K N 1.279 121.650 120.400 -0.049 0.000 2.375 52 K HA 0.641 4.961 4.320 0.001 0.000 0.249 52 K C -0.594 175.936 176.600 -0.117 0.000 0.942 52 K CA -0.936 55.309 56.287 -0.069 0.000 0.806 52 K CB 2.037 34.501 32.500 -0.060 0.000 1.227 52 K HN 0.245 nan 8.250 nan 0.000 0.430 53 I N -1.110 119.393 120.570 -0.112 0.000 2.730 53 I HA 0.605 4.775 4.170 0.001 0.000 0.298 53 I C -1.030 175.019 176.117 -0.114 0.000 1.089 53 I CA -1.070 60.153 61.300 -0.129 0.000 1.041 53 I CB 1.849 39.818 38.000 -0.052 0.000 1.235 53 I HN 0.417 nan 8.210 nan 0.000 0.423 54 I N 5.212 125.693 120.570 -0.148 0.000 2.418 54 I HA 0.442 4.612 4.170 0.001 0.000 0.287 54 I C -0.249 175.916 176.117 0.080 0.000 1.008 54 I CA -1.105 60.170 61.300 -0.041 0.000 1.104 54 I CB 2.087 40.071 38.000 -0.027 0.000 1.264 54 I HN 0.511 nan 8.210 nan 0.000 0.438 55 V N 2.930 122.872 119.914 0.047 0.000 2.539 55 V HA 0.540 4.660 4.120 0.001 0.000 0.292 55 V C -0.261 175.805 176.094 -0.047 0.000 1.045 55 V CA -0.716 61.599 62.300 0.025 0.000 0.945 55 V CB 1.282 33.086 31.823 -0.032 0.000 0.993 55 V HN 0.660 nan 8.190 nan 0.000 0.464 56 K N 4.672 124.996 120.400 -0.127 0.000 2.464 56 K HA 0.608 4.928 4.320 0.001 0.000 0.252 56 K C -1.388 174.927 176.600 -0.475 0.000 1.000 56 K CA -0.376 55.735 56.287 -0.295 0.000 0.951 56 K CB 1.428 33.824 32.500 -0.173 0.000 1.183 56 K HN 0.655 nan 8.250 nan 0.000 0.445 57 I N 3.570 123.833 120.570 -0.511 0.000 2.336 57 I HA 0.260 4.430 4.170 0.001 0.000 0.292 57 I C -0.823 175.045 176.117 -0.414 0.000 0.991 57 I CA -0.749 60.319 61.300 -0.385 0.000 1.227 57 I CB 1.123 38.975 38.000 -0.247 0.000 1.366 57 I HN 0.324 nan 8.210 nan 0.000 0.466 58 L N 6.596 127.722 121.223 -0.162 0.000 2.446 58 L HA 0.593 4.934 4.340 0.001 0.000 0.268 58 L C -0.420 176.493 176.870 0.071 0.000 0.975 58 L CA 0.114 54.993 54.840 0.064 0.000 0.848 58 L CB 1.668 43.934 42.059 0.345 0.000 1.225 58 L HN 0.639 nan 8.230 nan 0.000 0.410 59 T N 0.968 115.556 114.554 0.057 0.000 2.918 59 T HA 0.381 4.731 4.350 0.001 0.000 0.286 59 T C 0.670 175.406 174.700 0.060 0.000 1.026 59 T CA -0.015 62.112 62.100 0.045 0.000 1.031 59 T CB 1.118 69.996 68.868 0.017 0.000 1.046 59 T HN 0.735 nan 8.240 nan 0.000 0.479 60 D N 1.272 121.701 120.400 0.049 0.000 2.317 60 D HA 0.191 4.831 4.640 0.001 0.000 0.211 60 D C 1.433 177.755 176.300 0.036 0.000 0.966 60 D CA 1.164 55.191 54.000 0.045 0.000 0.876 60 D CB -0.205 40.617 40.800 0.038 0.000 0.927 60 D HN 0.930 nan 8.370 nan 0.000 0.519 61 G N -0.912 107.907 108.800 0.031 0.000 2.367 61 G HA2 -0.244 3.717 3.960 0.001 0.000 0.181 61 G HA3 -0.244 3.717 3.960 0.001 0.000 0.181 61 G C 1.307 176.217 174.900 0.018 0.000 1.000 61 G CA 0.351 45.466 45.100 0.025 0.000 0.693 61 G HN 0.260 nan 8.290 nan 0.000 0.480 62 S N 0.252 115.961 115.700 0.016 0.000 2.343 62 S HA 0.161 4.632 4.470 0.001 0.000 0.219 62 S C 1.169 175.774 174.600 0.008 0.000 1.033 62 S CA 1.234 59.441 58.200 0.011 0.000 1.014 62 S CB -0.098 63.108 63.200 0.011 0.000 0.915 62 S HN 0.577 nan 8.310 nan 0.000 0.435 63 I N 0.779 121.353 120.570 0.007 0.000 2.525 63 I HA 0.529 4.699 4.170 0.001 0.000 0.301 63 I C 0.168 176.287 176.117 0.004 0.000 0.992 63 I CA -1.070 60.232 61.300 0.002 0.000 1.162 63 I CB 1.246 39.244 38.000 -0.003 0.000 1.332 63 I HN 0.087 nan 8.210 nan 0.000 0.458 64 A N 6.547 129.368 122.820 0.002 0.000 2.445 64 A HA 0.325 4.646 4.320 0.001 0.000 0.242 64 A C -1.433 176.147 177.584 -0.006 0.000 1.075 64 A CA -1.030 51.008 52.037 0.002 0.000 0.777 64 A CB -0.312 18.689 19.000 0.002 0.000 1.013 64 A HN 0.656 nan 8.150 nan 0.000 0.493 65 P HA -0.177 nan 4.420 nan 0.000 0.218 65 P C 0.873 178.151 177.300 -0.035 0.000 1.148 65 P CA 1.490 64.573 63.100 -0.028 0.000 0.822 65 P CB 0.132 31.816 31.700 -0.026 0.000 0.784 66 K N -0.362 120.025 120.400 -0.022 0.000 2.062 66 K HA -0.087 4.234 4.320 0.001 0.000 0.205 66 K C 1.916 178.503 176.600 -0.022 0.000 1.051 66 K CA 1.254 57.528 56.287 -0.022 0.000 0.941 66 K CB -0.402 32.091 32.500 -0.012 0.000 0.719 66 K HN 0.081 nan 8.250 nan 0.000 0.440 67 D N 0.794 121.184 120.400 -0.016 0.000 2.183 67 D HA -0.066 4.574 4.640 0.001 0.000 0.203 67 D C 1.824 178.112 176.300 -0.020 0.000 0.969 67 D CA 0.904 54.895 54.000 -0.015 0.000 0.842 67 D CB 0.033 40.828 40.800 -0.009 0.000 0.957 67 D HN 0.183 nan 8.370 nan 0.000 0.484 68 A N 0.686 123.492 122.820 -0.023 0.000 1.969 68 A HA -0.126 4.195 4.320 0.001 0.000 0.218 68 A C 2.116 179.678 177.584 -0.037 0.000 1.169 68 A CA 0.756 52.776 52.037 -0.028 0.000 0.635 68 A CB -0.415 18.566 19.000 -0.031 0.000 0.810 68 A HN 0.191 nan 8.150 nan 0.000 0.445 69 L N -1.110 120.088 121.223 -0.042 0.000 2.131 69 L HA 0.033 4.373 4.340 0.001 0.000 0.206 69 L C 2.122 178.969 176.870 -0.039 0.000 1.087 69 L CA 1.316 56.127 54.840 -0.047 0.000 0.767 69 L CB -0.490 41.537 42.059 -0.053 0.000 0.917 69 L HN 0.272 nan 8.230 nan 0.000 0.441 70 L N -0.617 120.587 121.223 -0.031 0.000 2.046 70 L HA -0.188 4.153 4.340 0.001 0.000 0.208 70 L C 2.419 179.275 176.870 -0.024 0.000 1.077 70 L CA 1.537 56.362 54.840 -0.025 0.000 0.747 70 L CB -0.670 41.377 42.059 -0.020 0.000 0.896 70 L HN 0.119 nan 8.230 nan 0.000 0.432 71 K N -0.683 119.703 120.400 -0.023 0.000 2.148 71 K HA -0.021 4.300 4.320 0.001 0.000 0.204 71 K C 2.128 178.713 176.600 -0.024 0.000 1.050 71 K CA 1.119 57.393 56.287 -0.021 0.000 0.942 71 K CB -0.489 32.000 32.500 -0.018 0.000 0.724 71 K HN 0.297 nan 8.250 nan 0.000 0.446 72 A N 0.963 123.764 122.820 -0.030 0.000 1.902 72 A HA -0.146 4.175 4.320 0.001 0.000 0.217 72 A C 1.862 179.425 177.584 -0.036 0.000 1.181 72 A CA 1.325 53.340 52.037 -0.035 0.000 0.623 72 A CB -0.520 18.454 19.000 -0.045 0.000 0.818 72 A HN 0.140 nan 8.150 nan 0.000 0.443 73 I N -0.027 120.522 120.570 -0.035 0.000 2.286 73 I HA -0.166 4.004 4.170 0.001 0.000 0.248 73 I C 2.367 178.468 176.117 -0.025 0.000 1.115 73 I CA 1.299 62.579 61.300 -0.033 0.000 1.392 73 I CB -1.453 36.528 38.000 -0.032 0.000 1.065 73 I HN 0.367 nan 8.210 nan 0.000 0.418 74 E N 1.003 121.190 120.200 -0.021 0.000 2.106 74 E HA -0.137 4.214 4.350 0.001 0.000 0.192 74 E C 2.085 178.677 176.600 -0.014 0.000 0.984 74 E CA 1.444 57.836 56.400 -0.014 0.000 0.806 74 E CB 0.077 29.769 29.700 -0.012 0.000 0.750 74 E HN 0.440 nan 8.360 nan 0.000 0.458 75 T N 0.528 115.071 114.554 -0.019 0.000 2.788 75 T HA -0.103 4.248 4.350 0.001 0.000 0.268 75 T C 2.059 176.746 174.700 -0.021 0.000 1.044 75 T CA 1.271 63.358 62.100 -0.021 0.000 1.139 75 T CB -0.175 68.678 68.868 -0.025 0.000 0.867 75 T HN -0.005 nan 8.240 nan 0.000 0.454 76 V N 1.170 121.069 119.914 -0.025 0.000 2.379 76 V HA -0.082 4.039 4.120 0.001 0.000 0.245 76 V C 2.665 178.752 176.094 -0.012 0.000 1.044 76 V CA 1.381 63.665 62.300 -0.027 0.000 1.036 76 V CB -0.565 31.234 31.823 -0.041 0.000 0.664 76 V HN 0.327 nan 8.190 nan 0.000 0.453 77 R N -0.117 120.378 120.500 -0.008 0.000 2.096 77 R HA -0.124 4.216 4.340 0.001 0.000 0.235 77 R C 2.218 178.532 176.300 0.024 0.000 1.127 77 R CA 1.448 57.552 56.100 0.006 0.000 0.968 77 R CB -0.255 30.046 30.300 0.002 0.000 0.861 77 R HN 0.421 nan 8.270 nan 0.000 0.440 78 V N 0.942 120.866 119.914 0.018 0.000 2.427 78 V HA -0.255 3.865 4.120 0.001 0.000 0.248 78 V C 2.371 178.495 176.094 0.049 0.000 1.051 78 V CA 1.723 64.040 62.300 0.028 0.000 1.048 78 V CB -0.351 31.473 31.823 0.001 0.000 0.666 78 V HN 0.405 nan 8.190 nan 0.000 0.456 79 M N -0.363 119.255 119.600 0.030 0.000 2.200 79 M HA -0.065 4.416 4.480 0.001 0.000 0.265 79 M C 2.094 178.457 176.300 0.105 0.000 1.066 79 M CA 1.893 57.221 55.300 0.048 0.000 1.127 79 M CB -0.151 32.453 32.600 0.007 0.000 1.379 79 M HN 0.349 nan 8.290 nan 0.000 0.420 80 A N -1.022 121.839 122.820 0.069 0.000 1.970 80 A HA -0.059 4.261 4.320 0.001 0.000 0.216 80 A C 2.076 179.748 177.584 0.146 0.000 1.170 80 A CA 1.712 53.796 52.037 0.078 0.000 0.645 80 A CB -0.566 18.443 19.000 0.015 0.000 0.816 80 A HN 0.519 nan 8.150 nan 0.000 0.447 81 S N -1.383 114.389 115.700 0.121 0.000 2.406 81 S HA -0.101 4.370 4.470 0.001 0.000 0.228 81 S C 1.847 176.523 174.600 0.127 0.000 1.020 81 S CA 0.679 58.944 58.200 0.108 0.000 0.965 81 S CB -0.485 62.762 63.200 0.078 0.000 0.798 81 S HN 0.728 nan 8.310 nan 0.000 0.488 82 H N -0.677 118.434 119.070 0.068 0.000 2.491 82 H HA -0.059 4.497 4.556 0.001 0.000 0.290 82 H C 1.901 177.277 175.328 0.080 0.000 1.050 82 H CA 1.184 57.267 56.048 0.057 0.000 1.309 82 H CB -0.033 29.759 29.762 0.050 0.000 1.392 82 H HN 0.522 nan 8.280 nan 0.000 0.554 83 Y N 0.962 121.306 120.300 0.073 0.000 2.184 83 Y HA -0.171 4.380 4.550 0.001 0.000 0.290 83 Y C 2.367 178.260 175.900 -0.012 0.000 1.129 83 Y CA 1.167 59.285 58.100 0.029 0.000 1.144 83 Y CB -0.255 38.224 38.460 0.031 0.000 0.995 83 Y HN 0.044 nan 8.280 nan 0.000 0.513 84 I N 0.455 121.062 120.570 0.062 0.000 2.226 84 I HA -0.279 3.891 4.170 0.001 0.000 0.245 84 I C 1.739 177.787 176.117 -0.114 0.000 1.100 84 I CA 1.594 62.871 61.300 -0.038 0.000 1.374 84 I CB -1.410 36.615 38.000 0.043 0.000 1.057 84 I HN 0.258 nan 8.210 nan 0.000 0.413 85 D N 1.078 121.411 120.400 -0.113 0.000 2.123 85 D HA -0.168 4.472 4.640 0.001 0.000 0.196 85 D C 2.051 178.234 176.300 -0.195 0.000 0.992 85 D CA 1.063 54.967 54.000 -0.160 0.000 0.833 85 D CB -0.158 40.507 40.800 -0.225 0.000 0.954 85 D HN 0.410 nan 8.370 nan 0.000 0.455 86 E N -0.633 119.426 120.200 -0.234 0.000 2.511 86 E HA 0.024 4.374 4.350 0.001 0.000 0.196 86 E C 1.506 177.986 176.600 -0.202 0.000 1.066 86 E CA 0.206 56.481 56.400 -0.208 0.000 0.871 86 E CB 0.389 29.981 29.700 -0.180 0.000 0.863 86 E HN 0.405 nan 8.360 nan 0.000 0.520 87 I N -0.560 119.874 120.570 -0.226 0.000 3.971 87 I HA -0.054 4.116 4.170 0.001 0.000 0.303 87 I C 2.124 178.165 176.117 -0.128 0.000 1.233 87 I CA -0.048 61.132 61.300 -0.200 0.000 1.346 87 I CB 0.194 38.023 38.000 -0.285 0.000 1.273 87 I HN -0.141 nan 8.210 nan 0.000 0.448 88 K N 1.327 121.658 120.400 -0.114 0.000 2.032 88 K HA -0.116 4.204 4.320 0.001 0.000 0.209 88 K C 1.975 178.536 176.600 -0.065 0.000 1.048 88 K CA 1.791 58.032 56.287 -0.076 0.000 0.927 88 K CB -0.331 32.130 32.500 -0.064 0.000 0.712 88 K HN 0.401 nan 8.250 nan 0.000 0.441 89 G N 0.544 109.301 108.800 -0.072 0.000 2.712 89 G HA2 -0.135 3.826 3.960 0.001 0.000 0.212 89 G HA3 -0.135 3.826 3.960 0.001 0.000 0.212 89 G C 1.264 176.130 174.900 -0.056 0.000 1.142 89 G CA -0.027 45.038 45.100 -0.058 0.000 0.789 89 G HN 0.129 nan 8.290 nan 0.000 0.535 90 L N 1.981 123.164 121.223 -0.067 0.000 2.313 90 L HA 0.180 4.521 4.340 0.001 0.000 0.214 90 L C 2.104 178.945 176.870 -0.049 0.000 1.119 90 L CA 0.989 55.793 54.840 -0.061 0.000 0.809 90 L CB -0.557 41.456 42.059 -0.077 0.000 0.933 90 L HN 0.232 nan 8.230 nan 0.000 0.449 91 T N 0.000 114.525 114.554 -0.049 0.000 3.816 91 T HA 0.000 4.350 4.350 0.001 0.000 0.228 91 T CA 0.000 62.077 62.100 -0.038 0.000 1.349 91 T CB 0.000 68.847 68.868 -0.036 0.000 0.612 91 T HN 0.000 nan 8.240 nan 0.000 0.658