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 1b2u_1_F DATA FIRST_RESID 2 DATA SEQUENCE KKAVINGEQI RSISDLHQTL KKELALPEYY GENLAALWDC LTGWVEYPLV DATA SEQUENCE LEWRQFEQSK QLTENGAESV LQVFREAKAE GCDITIILS 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.592 176.600 -0.013 0.000 0.988 2 K CA 0.000 56.271 56.287 -0.026 0.000 0.838 2 K CB 0.000 32.468 32.500 -0.053 0.000 1.064 3 K N 3.420 123.811 120.400 -0.015 0.000 2.483 3 K HA 0.568 4.889 4.320 0.000 0.000 0.256 3 K C -1.202 175.383 176.600 -0.025 0.000 0.961 3 K CA -0.499 55.781 56.287 -0.012 0.000 0.873 3 K CB 1.644 34.140 32.500 -0.007 0.000 1.107 3 K HN 0.563 nan 8.250 nan 0.000 0.432 4 A N 3.477 126.278 122.820 -0.033 0.000 2.309 4 A HA 0.563 4.883 4.320 0.000 0.000 0.298 4 A C -0.837 176.696 177.584 -0.084 0.000 1.165 4 A CA -0.586 51.414 52.037 -0.061 0.000 0.821 4 A CB 1.131 20.095 19.000 -0.060 0.000 1.102 4 A HN 0.450 nan 8.150 nan 0.000 0.500 5 V N 3.693 123.548 119.914 -0.098 0.000 2.588 5 V HA 0.415 4.536 4.120 0.000 0.000 0.304 5 V C -0.528 175.468 176.094 -0.163 0.000 1.042 5 V CA -0.185 62.054 62.300 -0.101 0.000 0.877 5 V CB 1.599 33.387 31.823 -0.058 0.000 0.996 5 V HN 0.756 nan 8.190 nan 0.000 0.425 6 I N 3.976 124.414 120.570 -0.219 0.000 2.382 6 I HA 0.402 4.572 4.170 0.000 0.000 0.286 6 I C -0.270 175.766 176.117 -0.135 0.000 1.002 6 I CA -0.374 60.734 61.300 -0.319 0.000 1.135 6 I CB 1.544 39.062 38.000 -0.803 0.000 1.288 6 I HN 0.602 nan 8.210 nan 0.000 0.448 7 N N 4.729 123.380 118.700 -0.082 0.000 2.602 7 N HA 0.182 4.922 4.740 0.000 0.000 0.238 7 N C 1.349 176.868 175.510 0.014 0.000 1.084 7 N CA -0.157 52.889 53.050 -0.006 0.000 0.952 7 N CB 1.418 39.900 38.487 -0.009 0.000 1.244 7 N HN 0.824 nan 8.380 nan 0.000 0.512 8 G N 1.879 110.739 108.800 0.100 0.000 2.475 8 G HA2 -0.344 3.616 3.960 0.000 0.000 0.220 8 G HA3 -0.344 3.616 3.960 0.000 0.000 0.220 8 G C 1.435 176.372 174.900 0.063 0.000 1.125 8 G CA 0.709 45.894 45.100 0.143 0.000 0.755 8 G HN 0.632 nan 8.290 nan 0.000 0.565 9 E N 0.529 120.756 120.200 0.044 0.000 2.347 9 E HA -0.104 4.246 4.350 0.000 0.000 0.196 9 E C 1.816 178.422 176.600 0.010 0.000 1.008 9 E CA 0.728 57.141 56.400 0.022 0.000 0.852 9 E CB -0.363 29.350 29.700 0.022 0.000 0.783 9 E HN 0.433 nan 8.360 nan 0.000 0.505 10 Q N 0.357 120.159 119.800 0.003 0.000 2.432 10 Q HA 0.126 4.466 4.340 0.000 0.000 0.205 10 Q C 0.483 176.476 176.000 -0.011 0.000 0.945 10 Q CA 0.162 55.961 55.803 -0.007 0.000 0.924 10 Q CB 0.443 29.171 28.738 -0.018 0.000 1.016 10 Q HN 0.311 nan 8.270 nan 0.000 0.503 11 I N 2.198 122.763 120.570 -0.009 0.000 2.347 11 I HA 0.063 4.233 4.170 0.000 0.000 0.294 11 I C 1.061 177.175 176.117 -0.005 0.000 1.090 11 I CA 0.212 61.505 61.300 -0.012 0.000 1.314 11 I CB 0.599 38.594 38.000 -0.009 0.000 1.423 11 I HN -0.076 nan 8.210 nan 0.000 0.503 12 R N 3.693 124.191 120.500 -0.003 0.000 2.362 12 R HA 0.201 4.541 4.340 0.000 0.000 0.227 12 R C 0.050 176.353 176.300 0.005 0.000 0.905 12 R CA 0.048 56.148 56.100 0.000 0.000 1.067 12 R CB 0.219 30.520 30.300 0.001 0.000 1.078 12 R HN 0.773 nan 8.270 nan 0.000 0.516 13 S N -1.686 114.019 115.700 0.009 0.000 2.633 13 S HA 0.127 4.597 4.470 0.000 0.000 0.271 13 S C 0.450 175.067 174.600 0.028 0.000 1.112 13 S CA -0.836 57.375 58.200 0.019 0.000 0.828 13 S CB 0.402 63.616 63.200 0.024 0.000 1.086 13 S HN -0.099 nan 8.310 nan 0.000 0.461 14 I N 2.231 122.829 120.570 0.046 0.000 2.194 14 I HA -0.125 4.046 4.170 0.000 0.000 0.246 14 I C 2.579 178.766 176.117 0.118 0.000 1.093 14 I CA 2.656 64.000 61.300 0.073 0.000 1.355 14 I CB -0.705 37.358 38.000 0.105 0.000 1.046 14 I HN 0.952 nan 8.210 nan 0.000 0.413 15 S N -0.125 115.643 115.700 0.112 0.000 2.368 15 S HA -0.228 4.242 4.470 0.000 0.000 0.225 15 S C 1.947 176.602 174.600 0.092 0.000 1.030 15 S CA 1.709 59.980 58.200 0.118 0.000 0.999 15 S CB -0.637 62.603 63.200 0.066 0.000 0.844 15 S HN 0.528 nan 8.310 nan 0.000 0.459 16 D N 1.016 121.443 120.400 0.046 0.000 2.123 16 D HA -0.058 4.582 4.640 0.000 0.000 0.196 16 D C 1.916 178.214 176.300 -0.004 0.000 0.992 16 D CA 1.078 55.088 54.000 0.017 0.000 0.833 16 D CB -0.551 40.249 40.800 0.001 0.000 0.954 16 D HN 0.399 nan 8.370 nan 0.000 0.455 17 L N 0.687 121.895 121.223 -0.025 0.000 2.017 17 L HA -0.156 4.184 4.340 0.000 0.000 0.208 17 L C 2.131 178.940 176.870 -0.101 0.000 1.073 17 L CA 1.862 56.635 54.840 -0.111 0.000 0.745 17 L CB -0.737 41.239 42.059 -0.139 0.000 0.894 17 L HN 0.143 nan 8.230 nan 0.000 0.432 18 H N -0.967 118.150 119.070 0.078 0.000 2.389 18 H HA -0.103 4.453 4.556 0.000 0.000 0.299 18 H C 2.233 177.655 175.328 0.157 0.000 1.081 18 H CA 1.595 57.753 56.048 0.184 0.000 1.345 18 H CB 0.123 30.009 29.762 0.207 0.000 1.393 18 H HN 0.470 nan 8.280 nan 0.000 0.520 19 Q N -0.319 119.598 119.800 0.195 0.000 2.124 19 Q HA -0.086 4.254 4.340 0.000 0.000 0.202 19 Q C 2.229 178.243 176.000 0.023 0.000 0.977 19 Q CA 1.859 57.723 55.803 0.101 0.000 0.850 19 Q CB 0.147 28.921 28.738 0.060 0.000 0.901 19 Q HN 0.319 nan 8.270 nan 0.000 0.429 20 T N 0.378 114.921 114.554 -0.018 0.000 2.857 20 T HA -0.051 4.299 4.350 0.000 0.000 0.266 20 T C 1.661 176.305 174.700 -0.094 0.000 1.048 20 T CA 0.770 62.826 62.100 -0.073 0.000 1.139 20 T CB -0.118 68.674 68.868 -0.126 0.000 0.874 20 T HN 0.178 nan 8.240 nan 0.000 0.455 21 L N 0.734 121.905 121.223 -0.086 0.000 2.083 21 L HA -0.080 4.260 4.340 0.000 0.000 0.209 21 L C 2.690 179.456 176.870 -0.173 0.000 1.083 21 L CA 1.278 56.057 54.840 -0.101 0.000 0.752 21 L CB -0.476 41.564 42.059 -0.031 0.000 0.899 21 L HN 0.202 nan 8.230 nan 0.000 0.433 22 K N 0.525 120.807 120.400 -0.196 0.000 2.020 22 K HA -0.240 4.080 4.320 0.000 0.000 0.212 22 K C 2.183 178.688 176.600 -0.158 0.000 1.050 22 K CA 1.674 57.805 56.287 -0.260 0.000 0.929 22 K CB 0.050 32.499 32.500 -0.084 0.000 0.714 22 K HN 0.214 nan 8.250 nan 0.000 0.443 23 K N 0.148 120.492 120.400 -0.093 0.000 2.001 23 K HA -0.125 4.196 4.320 0.000 0.000 0.208 23 K C 2.097 178.654 176.600 -0.071 0.000 1.048 23 K CA 1.151 57.397 56.287 -0.069 0.000 0.932 23 K CB -0.119 32.351 32.500 -0.050 0.000 0.715 23 K HN 0.181 nan 8.250 nan 0.000 0.437 24 E N 1.006 121.158 120.200 -0.080 0.000 2.085 24 E HA -0.134 4.216 4.350 0.000 0.000 0.194 24 E C 1.912 178.477 176.600 -0.059 0.000 0.994 24 E CA 1.104 57.461 56.400 -0.072 0.000 0.801 24 E CB -0.066 29.579 29.700 -0.091 0.000 0.743 24 E HN 0.296 nan 8.360 nan 0.000 0.453 25 L N -0.259 120.922 121.223 -0.071 0.000 2.628 25 L HA 0.264 4.604 4.340 0.000 0.000 0.229 25 L C 0.555 177.410 176.870 -0.026 0.000 1.137 25 L CA 0.126 54.937 54.840 -0.049 0.000 0.909 25 L CB 0.000 42.028 42.059 -0.052 0.000 1.137 25 L HN -0.023 nan 8.230 nan 0.000 0.470 26 A N 0.692 123.490 122.820 -0.036 0.000 2.667 26 A HA -0.189 4.131 4.320 0.000 0.000 0.298 26 A C 0.278 177.903 177.584 0.069 0.000 1.483 26 A CA 0.395 52.446 52.037 0.025 0.000 0.738 26 A CB -2.294 16.740 19.000 0.057 0.000 1.067 26 A HN 0.324 nan 8.150 nan 0.000 0.451 27 L N 0.391 121.504 121.223 -0.183 0.000 2.466 27 L HA 0.409 4.749 4.340 0.000 0.000 0.257 27 L C -1.310 175.189 176.870 -0.619 0.000 1.189 27 L CA -2.016 52.511 54.840 -0.522 0.000 0.813 27 L CB 0.115 41.714 42.059 -0.767 0.000 1.118 27 L HN 0.316 nan 8.230 nan 0.000 0.471 28 P HA -0.051 nan 4.420 nan 0.000 0.267 28 P C 0.100 176.988 177.300 -0.687 0.000 1.200 28 P CA -0.052 62.312 63.100 -1.226 0.000 0.772 28 P CB 0.726 31.036 31.700 -2.317 0.000 0.855 29 E N 2.790 122.743 120.200 -0.413 0.000 2.160 29 E HA -0.223 4.127 4.350 0.000 0.000 0.195 29 E C 1.402 177.930 176.600 -0.121 0.000 0.991 29 E CA 1.745 58.041 56.400 -0.173 0.000 0.810 29 E CB -0.991 28.678 29.700 -0.053 0.000 0.742 29 E HN 0.614 nan 8.360 nan 0.000 0.466 30 Y N -1.323 118.934 120.300 -0.072 0.000 2.529 30 Y HA 0.111 4.661 4.550 0.000 0.000 0.290 30 Y C 0.191 176.053 175.900 -0.064 0.000 1.177 30 Y CA -0.751 57.310 58.100 -0.064 0.000 1.305 30 Y CB -1.657 36.761 38.460 -0.069 0.000 1.047 30 Y HN -0.117 nan 8.280 nan 0.000 0.522 31 Y N 3.103 123.213 120.300 -0.317 0.000 2.981 31 Y HA 0.032 4.582 4.550 0.000 0.000 0.359 31 Y C 1.563 177.411 175.900 -0.085 0.000 1.271 31 Y CA 0.275 58.230 58.100 -0.240 0.000 1.617 31 Y CB 0.604 38.894 38.460 -0.283 0.000 1.154 31 Y HN 0.347 nan 8.280 nan 0.000 0.570 32 G N 3.897 112.380 108.800 -0.528 0.000 2.848 32 G HA2 -0.070 3.890 3.960 0.000 0.000 0.208 32 G HA3 -0.070 3.890 3.960 0.000 0.000 0.208 32 G C 0.182 174.620 174.900 -0.771 0.000 1.152 32 G CA 0.365 45.167 45.100 -0.497 0.000 0.789 32 G HN 0.911 nan 8.290 nan 0.000 0.531 33 E N -0.518 118.781 120.200 -1.501 0.000 2.252 33 E HA -0.234 4.116 4.350 0.000 0.000 0.218 33 E C -0.294 175.558 176.600 -1.247 0.000 1.253 33 E CA 0.667 56.286 56.400 -1.302 0.000 0.705 33 E CB -1.833 27.519 29.700 -0.579 0.000 1.172 33 E HN 0.874 nan 8.360 nan 0.000 0.369 34 N N -1.893 116.271 118.700 -0.895 0.000 2.825 34 N HA 0.406 5.146 4.740 0.000 0.000 0.253 34 N C 0.359 175.844 175.510 -0.043 0.000 1.426 34 N CA -0.988 51.842 53.050 -0.367 0.000 0.851 34 N CB 0.518 38.882 38.487 -0.204 0.000 1.470 34 N HN -0.071 nan 8.380 nan 0.000 0.517 35 L N -0.447 120.832 121.223 0.094 0.000 2.046 35 L HA -0.080 4.261 4.340 0.000 0.000 0.208 35 L C 2.463 179.430 176.870 0.161 0.000 1.077 35 L CA 1.896 56.838 54.840 0.170 0.000 0.747 35 L CB -0.770 41.366 42.059 0.128 0.000 0.896 35 L HN 0.852 nan 8.230 nan 0.000 0.432 36 A N 0.266 123.146 122.820 0.100 0.000 1.908 36 A HA -0.197 4.124 4.320 0.000 0.000 0.218 36 A C 2.566 180.253 177.584 0.171 0.000 1.181 36 A CA 1.865 53.982 52.037 0.133 0.000 0.627 36 A CB -0.740 18.300 19.000 0.066 0.000 0.818 36 A HN 0.405 nan 8.150 nan 0.000 0.445 37 A N -0.593 122.276 122.820 0.081 0.000 1.902 37 A HA -0.046 4.274 4.320 0.000 0.000 0.217 37 A C 2.144 179.889 177.584 0.268 0.000 1.181 37 A CA 1.805 53.897 52.037 0.091 0.000 0.623 37 A CB -0.611 18.279 19.000 -0.184 0.000 0.818 37 A HN 0.717 nan 8.150 nan 0.000 0.443 38 L N -0.862 120.552 121.223 0.319 0.000 2.027 38 L HA -0.122 4.218 4.340 0.000 0.000 0.206 38 L C 2.275 179.258 176.870 0.187 0.000 1.074 38 L CA 2.104 57.128 54.840 0.307 0.000 0.745 38 L CB -0.859 41.377 42.059 0.294 0.000 0.898 38 L HN 0.687 nan 8.230 nan 0.000 0.433 39 W N 0.603 121.928 121.300 0.041 0.000 2.318 39 W HA -0.328 4.332 4.660 0.000 0.000 0.313 39 W C 2.158 178.708 176.519 0.052 0.000 1.221 39 W CA 1.996 59.354 57.345 0.021 0.000 1.266 39 W CB -0.303 29.176 29.460 0.032 0.000 1.150 39 W HN 0.433 nan 8.180 nan 0.000 0.496 40 D N -0.176 120.301 120.400 0.128 0.000 2.104 40 D HA -0.217 4.423 4.640 0.000 0.000 0.194 40 D C 2.208 178.520 176.300 0.020 0.000 0.994 40 D CA 2.419 56.444 54.000 0.042 0.000 0.830 40 D CB -0.653 40.230 40.800 0.139 0.000 0.959 40 D HN 0.032 nan 8.370 nan 0.000 0.452 41 C N -0.212 119.122 119.300 0.057 0.000 2.435 41 C HA 0.026 4.486 4.460 0.000 0.000 0.279 41 C C 2.782 177.792 174.990 0.033 0.000 1.321 41 C CA 0.118 59.173 59.018 0.061 0.000 1.752 41 C CB -1.092 26.607 27.740 -0.068 0.000 1.959 41 C HN 0.439 nan 8.230 nan 0.000 0.500 42 L N 0.822 121.995 121.223 -0.084 0.000 2.072 42 L HA -0.076 4.264 4.340 0.000 0.000 0.205 42 L C 2.714 179.547 176.870 -0.062 0.000 1.079 42 L CA 2.030 56.817 54.840 -0.088 0.000 0.752 42 L CB -0.972 40.973 42.059 -0.190 0.000 0.906 42 L HN 0.471 nan 8.230 nan 0.000 0.436 43 T N -3.968 110.408 114.554 -0.298 0.000 3.129 43 T HA 0.137 4.487 4.350 0.000 0.000 0.251 43 T C 1.069 175.715 174.700 -0.091 0.000 1.117 43 T CA 0.588 62.519 62.100 -0.283 0.000 1.034 43 T CB 0.357 68.873 68.868 -0.588 0.000 0.968 43 T HN 0.338 nan 8.240 nan 0.000 0.526 44 G N -0.694 108.108 108.800 0.004 0.000 5.602 44 G HA2 0.369 4.329 3.960 0.000 0.000 0.197 44 G HA3 0.369 4.329 3.960 0.000 0.000 0.197 44 G C -0.155 174.865 174.900 0.199 0.000 0.705 44 G CA -0.295 44.850 45.100 0.074 0.000 0.662 44 G HN 0.333 nan 8.290 nan 0.000 0.365 45 W N 0.349 121.623 121.300 -0.043 0.000 5.465 45 W HA 0.155 4.815 4.660 0.000 0.000 0.160 45 W C 0.040 176.495 176.519 -0.106 0.000 1.373 45 W CA 1.024 58.336 57.345 -0.056 0.000 1.891 45 W CB 0.092 29.518 29.460 -0.057 0.000 0.552 45 W HN 0.295 nan 8.180 nan 0.000 1.112 46 V N 2.511 122.489 119.914 0.107 0.000 3.096 46 V HA 0.236 4.357 4.120 0.000 0.000 0.306 46 V C 0.211 176.101 176.094 -0.341 0.000 1.088 46 V CA -0.187 62.053 62.300 -0.101 0.000 1.129 46 V CB 0.695 32.409 31.823 -0.181 0.000 1.014 46 V HN 0.255 nan 8.190 nan 0.000 0.486 47 E N 2.310 122.304 120.200 -0.344 0.000 2.374 47 E HA 0.410 4.760 4.350 0.000 0.000 0.260 47 E C -1.549 174.736 176.600 -0.525 0.000 1.101 47 E CA -0.565 55.650 56.400 -0.309 0.000 0.907 47 E CB 0.896 30.486 29.700 -0.184 0.000 1.014 47 E HN 0.733 nan 8.360 nan 0.000 0.427 48 Y N 0.846 121.135 120.300 -0.019 0.000 2.524 48 Y HA 0.365 4.915 4.550 0.000 0.000 0.347 48 Y C -2.071 173.825 175.900 -0.006 0.000 1.005 48 Y CA -2.360 55.737 58.100 -0.004 0.000 1.025 48 Y CB 1.538 39.993 38.460 -0.008 0.000 1.275 48 Y HN 0.601 nan 8.280 nan 0.000 0.460 49 P HA 0.296 nan 4.420 nan 0.000 0.272 49 P C -1.456 175.939 177.300 0.159 0.000 1.223 49 P CA -0.417 62.819 63.100 0.227 0.000 0.784 49 P CB 0.721 32.496 31.700 0.125 0.000 0.923 50 L N 2.741 124.120 121.223 0.260 0.000 2.333 50 L HA 0.469 4.809 4.340 0.000 0.000 0.280 50 L C -1.186 175.766 176.870 0.137 0.000 1.004 50 L CA -0.599 54.323 54.840 0.136 0.000 0.820 50 L CB 1.890 44.024 42.059 0.126 0.000 1.247 50 L HN 0.075 nan 8.230 nan 0.000 0.416 51 V N 6.188 126.147 119.914 0.075 0.000 2.357 51 V HA 0.431 4.552 4.120 0.000 0.000 0.284 51 V C -0.566 175.543 176.094 0.025 0.000 1.018 51 V CA -0.538 61.795 62.300 0.055 0.000 0.841 51 V CB 1.413 33.257 31.823 0.035 0.000 0.991 51 V HN 0.650 nan 8.190 nan 0.000 0.437 52 L N 4.997 126.225 121.223 0.009 0.000 2.280 52 L HA 0.567 4.907 4.340 0.000 0.000 0.287 52 L C -0.092 176.761 176.870 -0.028 0.000 1.023 52 L CA 0.115 54.912 54.840 -0.071 0.000 0.819 52 L CB 1.329 43.246 42.059 -0.236 0.000 1.212 52 L HN 0.789 nan 8.230 nan 0.000 0.420 53 E N 5.444 125.632 120.200 -0.020 0.000 2.102 53 E HA 0.136 4.486 4.350 0.000 0.000 0.263 53 E C -1.764 174.887 176.600 0.084 0.000 0.894 53 E CA -0.651 55.771 56.400 0.037 0.000 0.746 53 E CB 0.656 30.371 29.700 0.025 0.000 1.129 53 E HN 0.637 nan 8.360 nan 0.000 0.416 54 W N 6.557 127.832 121.300 -0.043 0.000 2.278 54 W HA 0.352 5.012 4.660 0.000 0.000 0.317 54 W C -0.701 175.846 176.519 0.047 0.000 1.030 54 W CA -1.019 56.330 57.345 0.008 0.000 1.334 54 W CB 0.717 30.209 29.460 0.053 0.000 1.215 54 W HN 0.584 nan 8.180 nan 0.000 0.405 55 R N 4.401 125.129 120.500 0.381 0.000 2.486 55 R HA 0.217 4.557 4.340 0.000 0.000 0.286 55 R C 0.358 176.830 176.300 0.288 0.000 0.999 55 R CA -0.645 55.604 56.100 0.249 0.000 0.993 55 R CB 0.897 31.275 30.300 0.129 0.000 1.084 55 R HN 0.297 nan 8.270 nan 0.000 0.487 56 Q N 1.509 121.420 119.800 0.184 0.000 2.439 56 Q HA -0.274 4.066 4.340 0.000 0.000 0.325 56 Q C 0.293 176.391 176.000 0.164 0.000 1.372 56 Q CA 0.569 56.458 55.803 0.143 0.000 0.909 56 Q CB -1.811 26.988 28.738 0.101 0.000 1.167 56 Q HN 0.749 nan 8.270 nan 0.000 0.418 57 F N 1.605 121.548 119.950 -0.011 0.000 2.065 57 F HA -0.275 4.252 4.527 0.000 0.000 0.298 57 F C 2.241 177.971 175.800 -0.116 0.000 1.112 57 F CA 2.528 60.396 58.000 -0.221 0.000 1.212 57 F CB 0.103 38.829 39.000 -0.456 0.000 0.975 57 F HN 0.326 nan 8.300 nan 0.000 0.476 58 E N 0.291 120.511 120.200 0.033 0.000 2.085 58 E HA -0.254 4.096 4.350 0.000 0.000 0.194 58 E C 2.190 178.739 176.600 -0.085 0.000 0.994 58 E CA 1.822 58.213 56.400 -0.016 0.000 0.801 58 E CB -0.430 29.302 29.700 0.052 0.000 0.743 58 E HN 0.604 nan 8.360 nan 0.000 0.453 59 Q N -0.465 119.307 119.800 -0.045 0.000 2.084 59 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 59 Q C 2.243 178.204 176.000 -0.066 0.000 0.978 59 Q CA 1.843 57.626 55.803 -0.034 0.000 0.844 59 Q CB -0.182 28.559 28.738 0.004 0.000 0.898 59 Q HN 0.434 nan 8.270 nan 0.000 0.426 60 S N 0.114 115.757 115.700 -0.095 0.000 2.453 60 S HA -0.074 4.396 4.470 0.000 0.000 0.231 60 S C 1.696 176.191 174.600 -0.175 0.000 1.005 60 S CA 0.634 58.790 58.200 -0.073 0.000 0.949 60 S CB -0.006 63.260 63.200 0.110 0.000 0.774 60 S HN 0.188 nan 8.310 nan 0.000 0.510 61 K N 0.602 120.810 120.400 -0.319 0.000 2.057 61 K HA -0.025 4.295 4.320 0.000 0.000 0.206 61 K C 2.414 178.947 176.600 -0.111 0.000 1.050 61 K CA 1.309 57.440 56.287 -0.261 0.000 0.935 61 K CB -0.114 32.232 32.500 -0.255 0.000 0.715 61 K HN 0.396 nan 8.250 nan 0.000 0.439 62 Q N 0.154 119.905 119.800 -0.082 0.000 2.224 62 Q HA -0.075 4.265 4.340 0.000 0.000 0.203 62 Q C 1.660 177.644 176.000 -0.027 0.000 0.970 62 Q CA 0.984 56.762 55.803 -0.041 0.000 0.865 62 Q CB 0.131 28.851 28.738 -0.030 0.000 0.922 62 Q HN 0.342 nan 8.270 nan 0.000 0.445 63 L N 0.691 121.897 121.223 -0.029 0.000 2.700 63 L HA 0.098 4.438 4.340 0.000 0.000 0.234 63 L C 1.096 177.962 176.870 -0.007 0.000 1.156 63 L CA 0.544 55.376 54.840 -0.013 0.000 0.946 63 L CB 0.208 42.261 42.059 -0.010 0.000 1.216 63 L HN 0.202 nan 8.230 nan 0.000 0.493 64 T N -6.220 108.327 114.554 -0.012 0.000 3.080 64 T HA 0.254 4.604 4.350 0.000 0.000 0.280 64 T C 0.638 175.343 174.700 0.009 0.000 0.926 64 T CA -0.118 61.984 62.100 0.004 0.000 0.883 64 T CB 0.876 69.749 68.868 0.009 0.000 1.194 64 T HN 0.206 nan 8.240 nan 0.000 0.541 65 E N 1.368 121.566 120.200 -0.004 0.000 3.132 65 E HA -0.386 3.964 4.350 0.000 0.000 0.362 65 E C 1.507 178.113 176.600 0.010 0.000 1.473 65 E CA 1.587 57.989 56.400 0.003 0.000 1.471 65 E CB -1.733 27.975 29.700 0.012 0.000 1.727 65 E HN 0.514 nan 8.360 nan 0.000 0.509 66 N N 1.134 119.849 118.700 0.025 0.000 2.520 66 N HA 0.031 4.771 4.740 0.000 0.000 0.185 66 N C 1.730 177.276 175.510 0.060 0.000 1.068 66 N CA 2.044 55.118 53.050 0.040 0.000 0.911 66 N CB -0.947 37.565 38.487 0.041 0.000 0.961 66 N HN 0.502 nan 8.380 nan 0.000 0.446 67 G N 0.527 109.362 108.800 0.059 0.000 2.628 67 G HA2 -0.073 3.887 3.960 0.000 0.000 0.217 67 G HA3 -0.073 3.887 3.960 0.000 0.000 0.217 67 G C 2.017 176.992 174.900 0.125 0.000 1.240 67 G CA 2.280 47.432 45.100 0.086 0.000 0.792 67 G HN 0.911 nan 8.290 nan 0.000 0.593 68 A N 0.464 123.337 122.820 0.087 0.000 1.884 68 A HA -0.172 4.148 4.320 0.000 0.000 0.219 68 A C 2.250 179.983 177.584 0.248 0.000 1.197 68 A CA 2.601 54.718 52.037 0.134 0.000 0.637 68 A CB -0.648 18.159 19.000 -0.321 0.000 0.827 68 A HN 0.442 nan 8.150 nan 0.000 0.450 69 E N 0.013 120.342 120.200 0.216 0.000 2.051 69 E HA -0.105 4.246 4.350 0.000 0.000 0.192 69 E C 2.310 179.029 176.600 0.197 0.000 0.991 69 E CA 1.536 58.089 56.400 0.255 0.000 0.799 69 E CB -0.395 29.406 29.700 0.168 0.000 0.748 69 E HN 0.501 nan 8.360 nan 0.000 0.449 70 S N -0.771 115.032 115.700 0.171 0.000 2.370 70 S HA -0.158 4.312 4.470 0.000 0.000 0.226 70 S C 1.995 176.735 174.600 0.234 0.000 1.033 70 S CA 1.178 59.476 58.200 0.163 0.000 1.011 70 S CB -0.332 62.951 63.200 0.138 0.000 0.852 70 S HN 0.140 nan 8.310 nan 0.000 0.457 71 V N 1.646 121.749 119.914 0.314 0.000 2.295 71 V HA -0.140 3.980 4.120 0.000 0.000 0.246 71 V C 2.240 178.691 176.094 0.595 0.000 1.049 71 V CA 1.705 64.268 62.300 0.439 0.000 1.024 71 V CB -0.605 31.495 31.823 0.463 0.000 0.648 71 V HN 0.411 nan 8.190 nan 0.000 0.447 72 L N -0.072 121.484 121.223 0.555 0.000 2.083 72 L HA -0.210 4.130 4.340 0.000 0.000 0.209 72 L C 2.433 179.504 176.870 0.334 0.000 1.083 72 L CA 1.911 57.017 54.840 0.443 0.000 0.752 72 L CB -0.799 41.273 42.059 0.023 0.000 0.899 72 L HN 0.344 nan 8.230 nan 0.000 0.433 73 Q N -1.010 118.930 119.800 0.233 0.000 2.135 73 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 73 Q C 2.206 178.323 176.000 0.196 0.000 0.981 73 Q CA 2.058 57.958 55.803 0.162 0.000 0.856 73 Q CB -0.300 28.503 28.738 0.108 0.000 0.902 73 Q HN 0.516 nan 8.270 nan 0.000 0.425 74 V N 0.215 120.279 119.914 0.250 0.000 2.295 74 V HA -0.249 3.872 4.120 0.000 0.000 0.246 74 V C 1.905 178.178 176.094 0.300 0.000 1.049 74 V CA 1.779 64.225 62.300 0.242 0.000 1.024 74 V CB -0.648 31.311 31.823 0.227 0.000 0.648 74 V HN 0.258 nan 8.190 nan 0.000 0.447 75 F N 0.309 120.425 119.950 0.277 0.000 2.161 75 F HA -0.164 4.363 4.527 0.000 0.000 0.300 75 F C 2.624 178.552 175.800 0.214 0.000 1.089 75 F CA 1.701 59.854 58.000 0.254 0.000 1.282 75 F CB -0.346 38.798 39.000 0.241 0.000 1.010 75 F HN 0.002 nan 8.300 nan 0.000 0.485 76 R N -0.026 120.685 120.500 0.351 0.000 2.090 76 R HA -0.112 4.228 4.340 0.000 0.000 0.228 76 R C 2.030 178.445 176.300 0.193 0.000 1.110 76 R CA 1.369 57.600 56.100 0.218 0.000 0.973 76 R CB -0.450 29.932 30.300 0.137 0.000 0.869 76 R HN 0.337 nan 8.270 nan 0.000 0.440 77 E N 0.845 121.164 120.200 0.199 0.000 2.058 77 E HA -0.206 4.144 4.350 0.000 0.000 0.194 77 E C 2.055 178.881 176.600 0.377 0.000 0.997 77 E CA 1.433 57.948 56.400 0.191 0.000 0.801 77 E CB -0.154 29.563 29.700 0.028 0.000 0.746 77 E HN 0.339 nan 8.360 nan 0.000 0.450 78 A N 1.631 124.772 122.820 0.534 0.000 1.873 78 A HA -0.317 4.004 4.320 0.000 0.000 0.218 78 A C 2.082 179.778 177.584 0.185 0.000 1.193 78 A CA 2.037 54.297 52.037 0.371 0.000 0.629 78 A CB -0.566 18.528 19.000 0.156 0.000 0.826 78 A HN 0.126 nan 8.150 nan 0.000 0.447 79 K N -0.474 120.033 120.400 0.179 0.000 2.044 79 K HA -0.166 4.154 4.320 0.000 0.000 0.210 79 K C 2.175 178.826 176.600 0.086 0.000 1.049 79 K CA 1.499 57.854 56.287 0.114 0.000 0.927 79 K CB -0.406 32.175 32.500 0.134 0.000 0.713 79 K HN 0.381 nan 8.250 nan 0.000 0.443 80 A N 1.321 124.206 122.820 0.108 0.000 1.948 80 A HA -0.221 4.099 4.320 0.000 0.000 0.220 80 A C 1.743 179.376 177.584 0.081 0.000 1.177 80 A CA 1.943 54.030 52.037 0.083 0.000 0.636 80 A CB -0.508 18.541 19.000 0.081 0.000 0.815 80 A HN 0.534 nan 8.150 nan 0.000 0.449 81 E N -2.066 118.206 120.200 0.121 0.000 2.418 81 E HA 0.183 4.534 4.350 0.000 0.000 0.197 81 E C 1.191 177.812 176.600 0.036 0.000 1.026 81 E CA 0.397 56.859 56.400 0.104 0.000 0.862 81 E CB -0.064 29.747 29.700 0.186 0.000 0.799 81 E HN 0.779 nan 8.360 nan 0.000 0.518 82 G N 0.425 109.226 108.800 0.000 0.000 2.273 82 G HA2 -0.200 3.760 3.960 0.000 0.000 0.162 82 G HA3 -0.200 3.760 3.960 0.000 0.000 0.162 82 G C 0.323 175.140 174.900 -0.139 0.000 1.006 82 G CA -0.299 44.771 45.100 -0.051 0.000 0.704 82 G HN 0.246 nan 8.290 nan 0.000 0.487 83 C N 1.338 120.529 119.300 -0.182 0.000 2.676 83 C HA 0.477 4.937 4.460 0.000 0.000 0.416 83 C C 0.827 175.621 174.990 -0.327 0.000 1.299 83 C CA -0.203 58.550 59.018 -0.443 0.000 2.048 83 C CB 0.979 28.421 27.740 -0.496 0.000 2.713 83 C HN 0.454 nan 8.230 nan 0.000 0.624 84 D N 1.908 122.015 120.400 -0.489 0.000 2.551 84 D HA 0.361 5.001 4.640 0.000 0.000 0.223 84 D C -0.347 176.022 176.300 0.116 0.000 1.144 84 D CA 0.148 54.074 54.000 -0.123 0.000 1.025 84 D CB -0.401 40.361 40.800 -0.063 0.000 1.085 84 D HN 0.433 nan 8.370 nan 0.000 0.506 85 I N 1.479 122.126 120.570 0.129 0.000 2.406 85 I HA 0.194 4.364 4.170 0.000 0.000 0.290 85 I C 0.225 176.429 176.117 0.145 0.000 0.999 85 I CA -0.565 60.868 61.300 0.223 0.000 1.124 85 I CB 2.203 40.386 38.000 0.305 0.000 1.289 85 I HN -0.083 nan 8.210 nan 0.000 0.441 86 T N 7.195 121.824 114.554 0.126 0.000 2.749 86 T HA 0.568 4.918 4.350 0.000 0.000 0.287 86 T C -0.089 174.654 174.700 0.072 0.000 0.970 86 T CA -0.237 61.912 62.100 0.081 0.000 0.980 86 T CB 0.461 69.366 68.868 0.061 0.000 0.924 86 T HN 0.256 nan 8.240 nan 0.000 0.456 87 I N 4.668 125.273 120.570 0.057 0.000 2.330 87 I HA 0.442 4.612 4.170 0.000 0.000 0.289 87 I C -0.279 175.848 176.117 0.017 0.000 1.001 87 I CA -0.673 60.649 61.300 0.036 0.000 1.193 87 I CB 1.205 39.228 38.000 0.038 0.000 1.345 87 I HN 0.453 nan 8.210 nan 0.000 0.461 88 I N 7.418 128.003 120.570 0.024 0.000 2.354 88 I HA 0.318 4.488 4.170 0.000 0.000 0.286 88 I C -0.480 175.661 176.117 0.039 0.000 1.007 88 I CA -0.455 60.859 61.300 0.023 0.000 1.167 88 I CB 1.231 39.248 38.000 0.029 0.000 1.320 88 I HN 0.375 nan 8.210 nan 0.000 0.458 89 L N 7.189 128.413 121.223 0.001 0.000 2.287 89 L HA 0.398 4.739 4.340 0.000 0.000 0.280 89 L C 0.317 177.193 176.870 0.009 0.000 1.055 89 L CA -0.071 54.759 54.840 -0.016 0.000 0.863 89 L CB 0.538 42.518 42.059 -0.132 0.000 1.245 89 L HN 0.683 nan 8.230 nan 0.000 0.432 90 S N 0.000 115.734 115.700 0.057 0.000 2.498 90 S HA 0.000 4.470 4.470 0.000 0.000 0.327 90 S CA 0.000 58.231 58.200 0.051 0.000 1.107 90 S CB 0.000 63.228 63.200 0.047 0.000 0.593 90 S HN 0.000 nan 8.310 nan 0.000 0.517