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 2y0s_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 0.000 176.288 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.024 0.000 1.302 2 E N 1.721 121.910 120.200 -0.019 0.000 2.249 2 E HA 0.647 4.997 4.350 0.000 0.000 0.280 2 E C -0.698 175.890 176.600 -0.019 0.000 1.016 2 E CA -0.541 55.849 56.400 -0.017 0.000 0.830 2 E CB 2.570 32.262 29.700 -0.013 0.000 1.081 2 E HN 0.544 nan 8.360 nan 0.000 0.395 3 I N 2.677 123.236 120.570 -0.017 0.000 2.385 3 I HA 0.159 4.329 4.170 0.000 0.000 0.294 3 I C 0.286 176.396 176.117 -0.012 0.000 0.988 3 I CA -0.266 61.024 61.300 -0.018 0.000 1.265 3 I CB 0.762 38.750 38.000 -0.019 0.000 1.388 3 I HN -0.012 nan 8.210 nan 0.000 0.480 4 K N 6.842 127.236 120.400 -0.010 0.000 2.378 4 K HA 0.536 4.856 4.320 0.000 0.000 0.252 4 K C -0.788 175.813 176.600 0.002 0.000 0.931 4 K CA -0.646 55.639 56.287 -0.003 0.000 0.794 4 K CB 2.380 34.879 32.500 -0.002 0.000 1.181 4 K HN 0.568 nan 8.250 nan 0.000 0.425 5 I N 2.022 122.596 120.570 0.006 0.000 2.322 5 I HA 0.148 4.318 4.170 0.000 0.000 0.292 5 I C 0.797 176.930 176.117 0.025 0.000 1.060 5 I CA -0.370 60.938 61.300 0.014 0.000 1.309 5 I CB 0.185 38.193 38.000 0.013 0.000 1.415 5 I HN 0.421 nan 8.210 nan 0.000 0.492 6 L N 4.754 125.999 121.223 0.037 0.000 2.102 6 L HA 0.228 4.568 4.340 0.000 0.000 0.202 6 L C 0.971 177.882 176.870 0.068 0.000 1.076 6 L CA 0.961 55.832 54.840 0.052 0.000 0.761 6 L CB -0.103 41.996 42.059 0.067 0.000 0.921 6 L HN 0.677 nan 8.230 nan 0.000 0.444 7 K N -0.350 120.102 120.400 0.087 0.000 2.635 7 K HA 0.183 4.503 4.320 0.000 0.000 0.266 7 K C -1.356 175.327 176.600 0.137 0.000 1.033 7 K CA -0.034 56.320 56.287 0.112 0.000 0.919 7 K CB 1.640 34.226 32.500 0.143 0.000 1.289 7 K HN -0.203 nan 8.250 nan 0.000 0.463 8 S N 3.363 119.124 115.700 0.101 0.000 2.577 8 S HA 0.256 4.726 4.470 0.000 0.000 0.294 8 S C -1.210 173.454 174.600 0.107 0.000 1.161 8 S CA -0.500 57.761 58.200 0.102 0.000 1.143 8 S CB 0.820 64.052 63.200 0.055 0.000 0.991 8 S HN 0.586 nan 8.310 nan 0.000 0.475 9 E N 3.536 123.831 120.200 0.160 0.000 2.081 9 E HA 0.590 4.940 4.350 0.000 0.000 0.276 9 E C 0.726 177.394 176.600 0.114 0.000 0.950 9 E CA 0.057 56.527 56.400 0.117 0.000 0.776 9 E CB 0.649 30.403 29.700 0.090 0.000 1.094 9 E HN 0.652 nan 8.360 nan 0.000 0.402 10 S N 3.992 119.736 115.700 0.073 0.000 4.158 10 S HA -0.324 4.146 4.470 0.000 0.000 0.538 10 S C 0.856 175.502 174.600 0.075 0.000 1.845 10 S CA 1.741 59.979 58.200 0.064 0.000 4.227 10 S CB -1.012 62.221 63.200 0.056 0.000 0.452 10 S HN 0.773 nan 8.310 nan 0.000 0.455 11 N N 0.318 119.079 118.700 0.102 0.000 2.177 11 N HA 0.280 5.021 4.740 0.000 0.000 0.218 11 N C -0.615 174.979 175.510 0.140 0.000 1.182 11 N CA 0.098 53.207 53.050 0.097 0.000 0.882 11 N CB 0.618 39.154 38.487 0.081 0.000 1.052 11 N HN 0.529 nan 8.380 nan 0.000 0.519 12 Y N 0.986 121.305 120.300 0.032 0.000 2.361 12 Y HA 0.521 5.071 4.550 0.000 0.000 0.332 12 Y C -0.809 175.110 175.900 0.031 0.000 1.101 12 Y CA -0.889 57.234 58.100 0.040 0.000 1.137 12 Y CB 1.013 39.505 38.460 0.053 0.000 1.207 12 Y HN -0.119 nan 8.280 nan 0.000 0.463 13 L N 4.853 125.838 121.223 -0.397 0.000 2.410 13 L HA 0.469 4.809 4.340 0.000 0.000 0.270 13 L C -1.480 175.186 176.870 -0.341 0.000 0.983 13 L CA -0.527 54.174 54.840 -0.231 0.000 0.822 13 L CB 2.073 44.039 42.059 -0.156 0.000 1.285 13 L HN 0.706 nan 8.230 nan 0.000 0.409 14 E N 3.695 123.853 120.200 -0.070 0.000 2.683 14 E HA 0.403 4.753 4.350 0.000 0.000 0.224 14 E C -1.582 175.029 176.600 0.018 0.000 1.046 14 E CA -0.310 56.099 56.400 0.016 0.000 0.811 14 E CB 0.556 30.367 29.700 0.186 0.000 1.296 14 E HN 0.539 nan 8.360 nan 0.000 0.421 15 L N 2.066 123.278 121.223 -0.019 0.000 2.379 15 L HA 0.481 4.821 4.340 0.000 0.000 0.269 15 L C -0.439 176.427 176.870 -0.008 0.000 1.084 15 L CA -0.038 54.794 54.840 -0.015 0.000 0.802 15 L CB 1.389 43.427 42.059 -0.035 0.000 1.175 15 L HN 0.428 nan 8.230 nan 0.000 0.448 16 E N 4.632 124.824 120.200 -0.013 0.000 2.325 16 E HA 0.330 4.680 4.350 0.000 0.000 0.248 16 E C -1.458 175.123 176.600 -0.032 0.000 0.912 16 E CA -0.431 55.955 56.400 -0.025 0.000 0.782 16 E CB 0.779 30.470 29.700 -0.016 0.000 1.264 16 E HN 0.548 nan 8.360 nan 0.000 0.417 17 I N 3.579 124.123 120.570 -0.043 0.000 2.315 17 I HA 0.181 4.351 4.170 0.000 0.000 0.291 17 I C 0.467 176.558 176.117 -0.044 0.000 1.006 17 I CA -0.257 61.017 61.300 -0.043 0.000 1.265 17 I CB 1.276 39.245 38.000 -0.052 0.000 1.387 17 I HN 0.516 nan 8.210 nan 0.000 0.475 18 E N 6.037 126.216 120.200 -0.035 0.000 2.597 18 E HA 0.448 4.798 4.350 0.000 0.000 0.235 18 E C 0.510 177.093 176.600 -0.028 0.000 1.155 18 E CA -0.258 56.123 56.400 -0.032 0.000 1.199 18 E CB 0.155 29.840 29.700 -0.025 0.000 1.409 18 E HN 0.949 nan 8.360 nan 0.000 0.453 19 G N 2.607 111.388 108.800 -0.031 0.000 4.694 19 G HA2 -0.015 3.945 3.960 0.000 0.000 0.218 19 G HA3 -0.015 3.945 3.960 0.000 0.000 0.218 19 G C -0.604 174.279 174.900 -0.030 0.000 0.652 19 G CA -0.495 44.589 45.100 -0.026 0.000 0.904 19 G HN 0.259 nan 8.290 nan 0.000 0.667 20 E N 0.945 121.122 120.200 -0.040 0.000 2.413 20 E HA 0.378 4.728 4.350 0.000 0.000 0.277 20 E C -1.041 175.524 176.600 -0.058 0.000 0.958 20 E CA -0.590 55.781 56.400 -0.048 0.000 0.779 20 E CB 2.316 31.976 29.700 -0.067 0.000 1.278 20 E HN 0.289 nan 8.360 nan 0.000 0.456 21 D N -0.422 119.947 120.400 -0.052 0.000 2.568 21 D HA 0.175 4.815 4.640 0.000 0.000 0.219 21 D C 0.891 177.122 176.300 -0.115 0.000 1.239 21 D CA -0.349 53.619 54.000 -0.054 0.000 1.096 21 D CB 0.153 40.999 40.800 0.075 0.000 1.198 21 D HN 0.429 nan 8.370 nan 0.000 0.620 22 H N -0.201 118.869 119.070 0.002 0.000 2.491 22 H HA -0.027 4.529 4.556 0.000 0.000 0.290 22 H C 1.733 176.984 175.328 -0.128 0.000 1.050 22 H CA 1.537 57.569 56.048 -0.027 0.000 1.309 22 H CB -0.018 29.797 29.762 0.089 0.000 1.392 22 H HN 0.389 nan 8.280 nan 0.000 0.554 23 T N 1.532 116.103 114.554 0.028 0.000 2.652 23 T HA -0.143 4.207 4.350 0.000 0.000 0.267 23 T C 2.145 176.784 174.700 -0.102 0.000 1.039 23 T CA 1.134 63.215 62.100 -0.031 0.000 1.153 23 T CB -0.293 68.561 68.868 -0.023 0.000 0.863 23 T HN 0.107 nan 8.240 nan 0.000 0.428 24 L N 0.981 122.123 121.223 -0.135 0.000 2.202 24 L HA 0.375 4.715 4.340 0.000 0.000 0.205 24 L C 2.575 179.271 176.870 -0.291 0.000 1.083 24 L CA 1.494 56.233 54.840 -0.168 0.000 0.790 24 L CB -1.218 40.764 42.059 -0.128 0.000 0.942 24 L HN 0.289 nan 8.230 nan 0.000 0.452 25 G N -0.424 108.097 108.800 -0.466 0.000 2.446 25 G HA2 -0.364 3.596 3.960 0.000 0.000 0.217 25 G HA3 -0.364 3.596 3.960 0.000 0.000 0.217 25 G C 1.532 175.742 174.900 -1.150 0.000 1.168 25 G CA 0.929 45.448 45.100 -0.968 0.000 0.771 25 G HN 0.510 nan 8.290 nan 0.000 0.551 26 N N -0.158 118.042 118.700 -0.832 0.000 2.331 26 N HA -0.029 4.711 4.740 0.000 0.000 0.180 26 N C 2.180 177.591 175.510 -0.165 0.000 1.019 26 N CA 0.600 53.457 53.050 -0.322 0.000 0.881 26 N CB 0.015 38.487 38.487 -0.026 0.000 0.972 26 N HN 0.263 nan 8.380 nan 0.000 0.435 27 L N 1.459 122.575 121.223 -0.179 0.000 2.044 27 L HA 0.009 4.349 4.340 0.000 0.000 0.205 27 L C 2.070 178.878 176.870 -0.103 0.000 1.075 27 L CA 1.265 56.036 54.840 -0.114 0.000 0.747 27 L CB -0.376 41.617 42.059 -0.109 0.000 0.903 27 L HN 0.121 nan 8.230 nan 0.000 0.435 28 I N -0.620 119.870 120.570 -0.134 0.000 2.233 28 I HA -0.199 3.971 4.170 0.000 0.000 0.243 28 I C 2.528 178.596 176.117 -0.081 0.000 1.093 28 I CA 1.057 62.296 61.300 -0.103 0.000 1.380 28 I CB -0.809 37.124 38.000 -0.112 0.000 1.067 28 I HN 0.304 nan 8.210 nan 0.000 0.413 29 A N 1.129 123.898 122.820 -0.085 0.000 1.972 29 A HA -0.080 4.240 4.320 0.000 0.000 0.219 29 A C 2.381 179.965 177.584 -0.000 0.000 1.169 29 A CA 1.775 53.803 52.037 -0.014 0.000 0.635 29 A CB -1.191 17.884 19.000 0.126 0.000 0.810 29 A HN 0.476 nan 8.150 nan 0.000 0.446 30 G N -1.254 107.545 108.800 -0.002 0.000 2.421 30 G HA2 0.033 3.993 3.960 0.000 0.000 0.217 30 G HA3 0.033 3.993 3.960 0.000 0.000 0.217 30 G C 0.986 175.881 174.900 -0.007 0.000 1.143 30 G CA 1.311 46.416 45.100 0.009 0.000 0.784 30 G HN 0.441 nan 8.290 nan 0.000 0.541 31 T N 0.919 115.459 114.554 -0.024 0.000 3.240 31 T HA 0.523 4.873 4.350 0.000 0.000 0.248 31 T C 0.997 175.679 174.700 -0.029 0.000 0.929 31 T CA -0.129 61.956 62.100 -0.024 0.000 0.939 31 T CB 0.264 69.115 68.868 -0.028 0.000 1.114 31 T HN 0.115 nan 8.240 nan 0.000 0.558 32 L N -0.855 120.350 121.223 -0.031 0.000 2.860 32 L HA 0.300 4.640 4.340 0.000 0.000 0.251 32 L C 2.408 179.259 176.870 -0.031 0.000 1.041 32 L CA -0.152 54.664 54.840 -0.040 0.000 0.985 32 L CB 0.303 42.324 42.059 -0.064 0.000 1.656 32 L HN 0.061 nan 8.230 nan 0.000 0.526 33 R N 1.021 121.506 120.500 -0.024 0.000 2.105 33 R HA -0.186 4.154 4.340 0.000 0.000 0.239 33 R C 1.877 178.183 176.300 0.009 0.000 1.135 33 R CA 1.483 57.581 56.100 -0.003 0.000 0.967 33 R CB -0.235 30.072 30.300 0.011 0.000 0.861 33 R HN 0.327 nan 8.270 nan 0.000 0.442 34 K N 0.476 120.878 120.400 0.004 0.000 2.097 34 K HA -0.031 4.289 4.320 0.000 0.000 0.205 34 K C 0.835 177.438 176.600 0.005 0.000 1.050 34 K CA 0.685 56.976 56.287 0.006 0.000 0.938 34 K CB -0.145 32.357 32.500 0.003 0.000 0.718 34 K HN 0.121 nan 8.250 nan 0.000 0.442 35 I N 2.352 122.922 120.570 -0.001 0.000 2.618 35 I HA -0.073 4.097 4.170 0.000 0.000 0.284 35 I C 0.065 176.185 176.117 0.005 0.000 1.146 35 I CA -0.059 61.240 61.300 -0.001 0.000 1.425 35 I CB 0.839 38.834 38.000 -0.008 0.000 1.383 35 I HN 0.001 nan 8.210 nan 0.000 0.562 36 S N 4.880 120.584 115.700 0.006 0.000 2.516 36 S HA 0.359 4.829 4.470 0.000 0.000 0.282 36 S C 1.057 175.663 174.600 0.011 0.000 1.286 36 S CA 0.416 58.623 58.200 0.010 0.000 1.066 36 S CB 0.952 64.157 63.200 0.009 0.000 0.884 36 S HN 1.096 nan 8.310 nan 0.000 0.491 37 G N 2.143 110.953 108.800 0.017 0.000 2.493 37 G HA2 -0.245 3.715 3.960 0.000 0.000 0.206 37 G HA3 -0.245 3.715 3.960 0.000 0.000 0.206 37 G C 0.013 174.929 174.900 0.026 0.000 1.109 37 G CA -0.315 44.797 45.100 0.020 0.000 0.689 37 G HN 0.751 nan 8.290 nan 0.000 0.516 38 V N 2.827 122.753 119.914 0.019 0.000 2.421 38 V HA 0.470 4.591 4.120 0.000 0.000 0.271 38 V C 1.561 177.682 176.094 0.045 0.000 1.031 38 V CA 1.265 63.577 62.300 0.021 0.000 1.032 38 V CB 0.974 32.793 31.823 -0.006 0.000 1.009 38 V HN 0.588 nan 8.190 nan 0.000 0.477 39 S N 4.841 120.589 115.700 0.080 0.000 2.315 39 S HA 0.073 4.543 4.470 0.000 0.000 0.211 39 S C 0.563 175.274 174.600 0.185 0.000 1.029 39 S CA 0.439 58.711 58.200 0.120 0.000 0.956 39 S CB 0.011 63.291 63.200 0.132 0.000 0.918 39 S HN 0.625 nan 8.310 nan 0.000 0.470 40 F N 2.478 122.455 119.950 0.045 0.000 2.325 40 F HA 0.732 5.259 4.527 0.000 0.000 0.369 40 F C -0.508 175.314 175.800 0.038 0.000 1.095 40 F CA -1.286 56.744 58.000 0.049 0.000 1.082 40 F CB 0.745 39.789 39.000 0.073 0.000 1.289 40 F HN 0.222 nan 8.300 nan 0.000 0.462 41 A N 4.756 127.342 122.820 -0.390 0.000 2.304 41 A HA 0.785 5.105 4.320 0.000 0.000 0.314 41 A C -0.774 176.575 177.584 -0.391 0.000 1.187 41 A CA 0.075 51.866 52.037 -0.410 0.000 0.810 41 A CB 0.727 19.621 19.000 -0.177 0.000 1.183 41 A HN 0.984 nan 8.150 nan 0.000 0.487 42 S N 1.295 116.742 115.700 -0.421 0.000 2.656 42 S HA 0.860 5.330 4.470 0.000 0.000 0.273 42 S C -0.886 173.724 174.600 0.017 0.000 1.168 42 S CA -0.542 57.555 58.200 -0.172 0.000 0.817 42 S CB 1.173 64.246 63.200 -0.211 0.000 1.146 42 S HN 1.810 nan 8.310 nan 0.000 0.475 43 Y N -0.560 119.732 120.300 -0.014 0.000 2.638 43 Y HA 0.905 5.455 4.550 0.000 0.000 0.339 43 Y C -1.242 174.785 175.900 0.211 0.000 1.084 43 Y CA -1.409 56.730 58.100 0.065 0.000 1.068 43 Y CB 0.901 39.353 38.460 -0.012 0.000 1.294 43 Y HN 1.244 nan 8.280 nan 0.000 0.480 44 Y N -0.515 119.547 120.300 -0.396 0.000 2.750 44 Y HA 0.510 5.060 4.550 0.000 0.000 0.335 44 Y C -2.029 173.774 175.900 -0.163 0.000 1.252 44 Y CA -1.632 56.152 58.100 -0.528 0.000 1.064 44 Y CB 1.306 39.593 38.460 -0.289 0.000 1.321 44 Y HN 0.887 nan 8.280 nan 0.000 0.451 45 Q N 3.316 122.922 119.800 -0.323 0.000 2.322 45 Q HA 0.441 4.781 4.340 0.000 0.000 0.265 45 Q C -1.990 173.845 176.000 -0.275 0.000 0.985 45 Q CA -2.271 53.342 55.803 -0.316 0.000 0.849 45 Q CB 1.964 30.610 28.738 -0.155 0.000 1.274 45 Q HN 0.581 nan 8.270 nan 0.000 0.449 46 P HA -0.152 nan 4.420 nan 0.000 0.215 46 P C -0.298 177.041 177.300 0.065 0.000 1.157 46 P CA 1.379 64.419 63.100 -0.100 0.000 0.868 46 P CB 0.287 31.940 31.700 -0.079 0.000 0.788 47 H N -2.781 116.271 119.070 -0.031 0.000 3.129 47 H HA 0.195 4.751 4.556 0.000 0.000 0.342 47 H C -2.263 173.071 175.328 0.009 0.000 1.092 47 H CA -1.440 54.611 56.048 0.005 0.000 1.310 47 H CB 1.735 31.501 29.762 0.006 0.000 1.932 47 H HN -0.303 nan 8.280 nan 0.000 0.507 48 P HA -0.107 nan 4.420 nan 0.000 0.217 48 P C 1.662 179.083 177.300 0.201 0.000 1.148 48 P CA 1.098 64.331 63.100 0.221 0.000 0.828 48 P CB 0.463 32.259 31.700 0.160 0.000 0.783 49 L N -1.621 119.747 121.223 0.242 0.000 2.095 49 L HA -0.015 4.326 4.340 0.000 0.000 0.204 49 L C 1.109 177.973 176.870 -0.009 0.000 1.080 49 L CA 1.089 55.951 54.840 0.037 0.000 0.759 49 L CB -1.117 40.880 42.059 -0.103 0.000 0.914 49 L HN 0.041 nan 8.230 nan 0.000 0.439 50 T N -3.353 111.186 114.554 -0.025 0.000 2.744 50 T HA 0.160 4.510 4.350 0.000 0.000 0.291 50 T C -0.238 174.462 174.700 0.001 0.000 0.957 50 T CA -0.714 61.371 62.100 -0.026 0.000 1.002 50 T CB 1.207 70.045 68.868 -0.050 0.000 0.919 50 T HN -0.081 nan 8.240 nan 0.000 0.468 51 D N 2.931 123.328 120.400 -0.004 0.000 2.600 51 D HA 0.232 4.872 4.640 0.000 0.000 0.226 51 D C -0.198 176.088 176.300 -0.025 0.000 1.119 51 D CA 0.062 54.059 54.000 -0.006 0.000 1.051 51 D CB -0.107 40.691 40.800 -0.002 0.000 1.106 51 D HN 0.487 nan 8.370 nan 0.000 0.491 52 K N 1.296 121.673 120.400 -0.039 0.000 2.375 52 K HA 0.639 4.959 4.320 0.000 0.000 0.249 52 K C -0.594 175.946 176.600 -0.099 0.000 0.942 52 K CA -0.955 55.295 56.287 -0.061 0.000 0.806 52 K CB 2.055 34.520 32.500 -0.059 0.000 1.227 52 K HN 0.257 nan 8.250 nan 0.000 0.430 53 I N -1.215 119.294 120.570 -0.102 0.000 2.730 53 I HA 0.608 4.778 4.170 0.000 0.000 0.298 53 I C -1.087 174.961 176.117 -0.115 0.000 1.089 53 I CA -1.045 60.184 61.300 -0.118 0.000 1.041 53 I CB 1.841 39.812 38.000 -0.049 0.000 1.235 53 I HN 0.431 nan 8.210 nan 0.000 0.423 54 I N 5.272 125.747 120.570 -0.159 0.000 2.418 54 I HA 0.432 4.603 4.170 0.000 0.000 0.287 54 I C -0.259 175.907 176.117 0.082 0.000 1.008 54 I CA -1.103 60.159 61.300 -0.063 0.000 1.104 54 I CB 2.100 40.043 38.000 -0.094 0.000 1.264 54 I HN 0.521 nan 8.210 nan 0.000 0.438 55 V N 3.019 122.966 119.914 0.056 0.000 2.539 55 V HA 0.532 4.652 4.120 0.000 0.000 0.292 55 V C -0.253 175.830 176.094 -0.018 0.000 1.045 55 V CA -0.702 61.627 62.300 0.048 0.000 0.945 55 V CB 1.238 33.053 31.823 -0.013 0.000 0.993 55 V HN 0.657 nan 8.190 nan 0.000 0.464 56 K N 4.687 125.040 120.400 -0.079 0.000 2.464 56 K HA 0.609 4.929 4.320 0.000 0.000 0.252 56 K C -1.374 174.982 176.600 -0.406 0.000 1.000 56 K CA -0.370 55.786 56.287 -0.218 0.000 0.951 56 K CB 1.453 33.894 32.500 -0.099 0.000 1.183 56 K HN 0.648 nan 8.250 nan 0.000 0.445 57 I N 3.502 123.783 120.570 -0.483 0.000 2.336 57 I HA 0.262 4.432 4.170 0.000 0.000 0.292 57 I C -0.874 174.970 176.117 -0.454 0.000 0.991 57 I CA -0.754 60.313 61.300 -0.389 0.000 1.227 57 I CB 1.193 39.045 38.000 -0.246 0.000 1.366 57 I HN 0.332 nan 8.210 nan 0.000 0.466 58 L N 6.663 127.806 121.223 -0.134 0.000 2.446 58 L HA 0.587 4.927 4.340 0.000 0.000 0.268 58 L C -0.433 176.507 176.870 0.116 0.000 0.975 58 L CA 0.106 55.032 54.840 0.144 0.000 0.848 58 L CB 1.668 44.030 42.059 0.504 0.000 1.225 58 L HN 0.630 nan 8.230 nan 0.000 0.410 59 T N 0.946 115.553 114.554 0.089 0.000 2.918 59 T HA 0.381 4.731 4.350 0.000 0.000 0.286 59 T C 0.669 175.412 174.700 0.073 0.000 1.026 59 T CA -0.015 62.124 62.100 0.064 0.000 1.031 59 T CB 1.121 70.007 68.868 0.030 0.000 1.046 59 T HN 0.735 nan 8.240 nan 0.000 0.479 60 D N 1.262 121.696 120.400 0.057 0.000 2.317 60 D HA 0.193 4.833 4.640 0.000 0.000 0.211 60 D C 1.431 177.755 176.300 0.039 0.000 0.966 60 D CA 1.152 55.182 54.000 0.049 0.000 0.876 60 D CB -0.201 40.623 40.800 0.041 0.000 0.927 60 D HN 0.930 nan 8.370 nan 0.000 0.519 61 G N -0.941 107.880 108.800 0.035 0.000 2.485 61 G HA2 -0.242 3.718 3.960 0.000 0.000 0.181 61 G HA3 -0.242 3.718 3.960 0.000 0.000 0.181 61 G C 1.304 176.216 174.900 0.021 0.000 0.999 61 G CA 0.344 45.461 45.100 0.028 0.000 0.721 61 G HN 0.258 nan 8.290 nan 0.000 0.486 62 S N 0.130 115.842 115.700 0.019 0.000 2.343 62 S HA 0.180 4.650 4.470 0.000 0.000 0.219 62 S C 1.153 175.759 174.600 0.011 0.000 1.033 62 S CA 1.069 59.278 58.200 0.014 0.000 1.014 62 S CB -0.009 63.198 63.200 0.013 0.000 0.915 62 S HN 0.512 nan 8.310 nan 0.000 0.435 63 I N 0.764 121.340 120.570 0.010 0.000 2.525 63 I HA 0.474 4.644 4.170 0.000 0.000 0.301 63 I C 0.185 176.307 176.117 0.007 0.000 0.992 63 I CA -0.987 60.316 61.300 0.005 0.000 1.162 63 I CB 1.404 39.404 38.000 -0.000 0.000 1.332 63 I HN 0.139 nan 8.210 nan 0.000 0.458 64 A N 7.087 129.910 122.820 0.005 0.000 2.445 64 A HA 0.304 4.624 4.320 0.000 0.000 0.242 64 A C -1.506 176.077 177.584 -0.003 0.000 1.075 64 A CA -0.990 51.050 52.037 0.006 0.000 0.777 64 A CB -0.294 18.709 19.000 0.005 0.000 1.013 64 A HN 0.613 nan 8.150 nan 0.000 0.493 65 P HA -0.180 nan 4.420 nan 0.000 0.218 65 P C 0.872 178.150 177.300 -0.035 0.000 1.148 65 P CA 1.503 64.585 63.100 -0.029 0.000 0.822 65 P CB 0.127 31.806 31.700 -0.035 0.000 0.784 66 K N -0.370 120.017 120.400 -0.021 0.000 2.062 66 K HA -0.088 4.232 4.320 0.000 0.000 0.205 66 K C 1.919 178.507 176.600 -0.020 0.000 1.051 66 K CA 1.262 57.536 56.287 -0.021 0.000 0.941 66 K CB -0.404 32.090 32.500 -0.011 0.000 0.719 66 K HN 0.084 nan 8.250 nan 0.000 0.440 67 D N 0.778 121.169 120.400 -0.014 0.000 2.183 67 D HA -0.065 4.575 4.640 0.000 0.000 0.203 67 D C 1.827 178.117 176.300 -0.016 0.000 0.969 67 D CA 0.911 54.904 54.000 -0.012 0.000 0.842 67 D CB 0.036 40.831 40.800 -0.007 0.000 0.957 67 D HN 0.183 nan 8.370 nan 0.000 0.484 68 A N 0.915 123.724 122.820 -0.019 0.000 1.969 68 A HA -0.128 4.192 4.320 0.000 0.000 0.218 68 A C 2.123 179.688 177.584 -0.031 0.000 1.169 68 A CA 0.806 52.829 52.037 -0.023 0.000 0.635 68 A CB -0.417 18.568 19.000 -0.025 0.000 0.810 68 A HN 0.256 nan 8.150 nan 0.000 0.445 69 L N -1.066 120.134 121.223 -0.037 0.000 2.109 69 L HA 0.040 4.380 4.340 0.000 0.000 0.207 69 L C 1.995 178.844 176.870 -0.035 0.000 1.086 69 L CA 1.543 56.357 54.840 -0.043 0.000 0.760 69 L CB -0.620 41.409 42.059 -0.050 0.000 0.910 69 L HN 0.204 nan 8.230 nan 0.000 0.437 70 L N -0.166 121.041 121.223 -0.027 0.000 2.046 70 L HA -0.158 4.182 4.340 0.000 0.000 0.208 70 L C 2.506 179.364 176.870 -0.020 0.000 1.077 70 L CA 1.625 56.451 54.840 -0.022 0.000 0.747 70 L CB -0.755 41.294 42.059 -0.017 0.000 0.896 70 L HN 0.188 nan 8.230 nan 0.000 0.432 71 K N -0.694 119.695 120.400 -0.019 0.000 2.148 71 K HA -0.021 4.299 4.320 0.000 0.000 0.204 71 K C 2.132 178.721 176.600 -0.018 0.000 1.050 71 K CA 1.149 57.426 56.287 -0.016 0.000 0.942 71 K CB -0.492 32.000 32.500 -0.013 0.000 0.724 71 K HN 0.296 nan 8.250 nan 0.000 0.446 72 A N 0.935 123.741 122.820 -0.024 0.000 1.902 72 A HA -0.137 4.183 4.320 0.000 0.000 0.217 72 A C 1.867 179.435 177.584 -0.027 0.000 1.181 72 A CA 1.294 53.315 52.037 -0.027 0.000 0.623 72 A CB -0.511 18.468 19.000 -0.036 0.000 0.818 72 A HN 0.136 nan 8.150 nan 0.000 0.443 73 I N 0.014 120.567 120.570 -0.029 0.000 2.286 73 I HA -0.166 4.004 4.170 0.000 0.000 0.248 73 I C 2.357 178.463 176.117 -0.020 0.000 1.115 73 I CA 1.282 62.565 61.300 -0.028 0.000 1.392 73 I CB -1.445 36.538 38.000 -0.028 0.000 1.065 73 I HN 0.363 nan 8.210 nan 0.000 0.418 74 E N 0.989 121.180 120.200 -0.015 0.000 2.106 74 E HA -0.139 4.211 4.350 0.000 0.000 0.192 74 E C 2.078 178.674 176.600 -0.007 0.000 0.984 74 E CA 1.420 57.814 56.400 -0.009 0.000 0.806 74 E CB 0.066 29.761 29.700 -0.008 0.000 0.750 74 E HN 0.442 nan 8.360 nan 0.000 0.458 75 T N 0.508 115.056 114.554 -0.010 0.000 2.788 75 T HA -0.105 4.245 4.350 0.000 0.000 0.268 75 T C 2.057 176.754 174.700 -0.005 0.000 1.044 75 T CA 1.259 63.355 62.100 -0.007 0.000 1.139 75 T CB -0.175 68.687 68.868 -0.010 0.000 0.867 75 T HN -0.003 nan 8.240 nan 0.000 0.454 76 V N 1.293 121.199 119.914 -0.013 0.000 2.358 76 V HA -0.106 4.014 4.120 0.000 0.000 0.246 76 V C 2.610 178.701 176.094 -0.005 0.000 1.047 76 V CA 1.589 63.878 62.300 -0.017 0.000 1.035 76 V CB -0.591 31.213 31.823 -0.033 0.000 0.658 76 V HN 0.335 nan 8.190 nan 0.000 0.452 77 R N -0.055 120.444 120.500 -0.001 0.000 2.096 77 R HA -0.128 4.212 4.340 0.000 0.000 0.235 77 R C 2.165 178.481 176.300 0.026 0.000 1.127 77 R CA 1.476 57.582 56.100 0.009 0.000 0.968 77 R CB -0.284 30.019 30.300 0.005 0.000 0.861 77 R HN 0.381 nan 8.270 nan 0.000 0.440 78 V N 0.918 120.846 119.914 0.023 0.000 2.427 78 V HA -0.252 3.868 4.120 0.000 0.000 0.248 78 V C 2.359 178.493 176.094 0.067 0.000 1.051 78 V CA 1.954 64.275 62.300 0.035 0.000 1.048 78 V CB -0.351 31.482 31.823 0.017 0.000 0.666 78 V HN 0.449 nan 8.190 nan 0.000 0.456 79 M N -0.402 119.233 119.600 0.057 0.000 2.156 79 M HA -0.059 4.421 4.480 0.000 0.000 0.264 79 M C 2.092 178.459 176.300 0.112 0.000 1.067 79 M CA 1.876 57.227 55.300 0.084 0.000 1.131 79 M CB -0.151 32.471 32.600 0.036 0.000 1.368 79 M HN 0.348 nan 8.290 nan 0.000 0.416 80 A N -1.006 121.856 122.820 0.070 0.000 1.970 80 A HA -0.059 4.261 4.320 0.000 0.000 0.216 80 A C 2.075 179.752 177.584 0.155 0.000 1.170 80 A CA 1.710 53.798 52.037 0.085 0.000 0.645 80 A CB -0.565 18.448 19.000 0.022 0.000 0.816 80 A HN 0.519 nan 8.150 nan 0.000 0.447 81 S N -1.140 114.631 115.700 0.120 0.000 2.406 81 S HA -0.109 4.362 4.470 0.000 0.000 0.228 81 S C 1.888 176.576 174.600 0.147 0.000 1.020 81 S CA 1.294 59.561 58.200 0.111 0.000 0.965 81 S CB -0.414 62.834 63.200 0.079 0.000 0.798 81 S HN 0.839 nan 8.310 nan 0.000 0.488 82 H N 0.043 119.155 119.070 0.069 0.000 2.495 82 H HA -0.007 4.549 4.556 0.000 0.000 0.287 82 H C 1.700 177.076 175.328 0.079 0.000 1.033 82 H CA 1.216 57.298 56.048 0.056 0.000 1.307 82 H CB -0.341 29.451 29.762 0.050 0.000 1.401 82 H HN 0.511 nan 8.280 nan 0.000 0.555 83 Y N 0.336 120.587 120.300 -0.081 0.000 2.184 83 Y HA -0.104 4.446 4.550 0.000 0.000 0.290 83 Y C 2.054 177.895 175.900 -0.098 0.000 1.129 83 Y CA 1.503 59.526 58.100 -0.129 0.000 1.144 83 Y CB -0.193 38.233 38.460 -0.058 0.000 0.995 83 Y HN 0.145 nan 8.280 nan 0.000 0.513 84 I N 0.527 121.089 120.570 -0.013 0.000 2.264 84 I HA -0.286 3.885 4.170 0.000 0.000 0.248 84 I C 1.738 177.764 176.117 -0.151 0.000 1.111 84 I CA 1.617 62.859 61.300 -0.096 0.000 1.382 84 I CB -1.390 36.626 38.000 0.027 0.000 1.060 84 I HN 0.268 nan 8.210 nan 0.000 0.418 85 D N 1.044 121.386 120.400 -0.097 0.000 2.123 85 D HA -0.176 4.464 4.640 0.000 0.000 0.196 85 D C 2.031 178.236 176.300 -0.158 0.000 0.992 85 D CA 1.116 55.067 54.000 -0.082 0.000 0.833 85 D CB -0.169 40.638 40.800 0.011 0.000 0.954 85 D HN 0.427 nan 8.370 nan 0.000 0.455 86 E N -0.744 119.285 120.200 -0.284 0.000 2.511 86 E HA 0.046 4.396 4.350 0.000 0.000 0.196 86 E C 1.470 177.905 176.600 -0.275 0.000 1.066 86 E CA 0.133 56.356 56.400 -0.294 0.000 0.871 86 E CB 0.344 29.810 29.700 -0.389 0.000 0.863 86 E HN 0.374 nan 8.360 nan 0.000 0.520 87 I N -0.437 119.948 120.570 -0.308 0.000 4.124 87 I HA -0.056 4.114 4.170 0.000 0.000 0.311 87 I C 2.186 178.207 176.117 -0.160 0.000 1.259 87 I CA -0.018 61.124 61.300 -0.263 0.000 1.315 87 I CB 0.178 37.960 38.000 -0.363 0.000 1.223 87 I HN -0.116 nan 8.210 nan 0.000 0.441 88 K N 1.560 121.876 120.400 -0.140 0.000 2.032 88 K HA -0.146 4.174 4.320 0.000 0.000 0.209 88 K C 1.921 178.481 176.600 -0.067 0.000 1.048 88 K CA 1.850 58.086 56.287 -0.085 0.000 0.927 88 K CB -0.258 32.202 32.500 -0.066 0.000 0.712 88 K HN 0.377 nan 8.250 nan 0.000 0.441 89 G N 0.548 109.306 108.800 -0.069 0.000 2.712 89 G HA2 -0.124 3.836 3.960 0.000 0.000 0.212 89 G HA3 -0.124 3.836 3.960 0.000 0.000 0.212 89 G C 1.235 176.102 174.900 -0.054 0.000 1.142 89 G CA -0.012 45.057 45.100 -0.051 0.000 0.789 89 G HN 0.238 nan 8.290 nan 0.000 0.535 90 L N 1.987 123.166 121.223 -0.074 0.000 2.313 90 L HA 0.182 4.522 4.340 0.000 0.000 0.214 90 L C 2.106 178.944 176.870 -0.054 0.000 1.119 90 L CA 0.988 55.787 54.840 -0.068 0.000 0.809 90 L CB -0.551 41.452 42.059 -0.093 0.000 0.933 90 L HN 0.232 nan 8.230 nan 0.000 0.449 91 T N 0.000 114.522 114.554 -0.053 0.000 3.816 91 T HA 0.000 4.350 4.350 0.000 0.000 0.228 91 T CA 0.000 62.076 62.100 -0.041 0.000 1.349 91 T CB 0.000 68.845 68.868 -0.039 0.000 0.612 91 T HN 0.000 nan 8.240 nan 0.000 0.658