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 2gyb_1_O DATA FIRST_RESID 2 DATA SEQUENCE LSTEATAKIV SEFGRDANDT GSTEVQVALL TAQINHLQGH FAEHKKDHHS DATA SEQUENCE RRGLLRMVSQ RRKLLDYLKR KDVARYTQLI ERLGLR 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.817 176.870 -0.088 0.000 1.165 2 L CA 0.000 54.748 54.840 -0.154 0.000 0.813 2 L CB 0.000 41.912 42.059 -0.245 0.000 0.961 3 S N 2.045 117.713 115.700 -0.052 0.000 2.572 3 S HA 0.205 4.675 4.470 -0.000 0.000 0.267 3 S C 1.219 175.796 174.600 -0.038 0.000 1.361 3 S CA 0.687 58.866 58.200 -0.034 0.000 1.009 3 S CB 0.810 64.001 63.200 -0.015 0.000 0.888 3 S HN 0.813 nan 8.310 nan 0.000 0.553 4 T N 3.116 117.653 114.554 -0.028 0.000 2.639 4 T HA -0.085 4.265 4.350 -0.000 0.000 0.261 4 T C 1.629 176.318 174.700 -0.019 0.000 1.053 4 T CA 1.738 63.823 62.100 -0.025 0.000 1.158 4 T CB -0.536 68.320 68.868 -0.019 0.000 0.863 4 T HN 0.746 nan 8.240 nan 0.000 0.413 5 E N 1.259 121.452 120.200 -0.011 0.000 2.160 5 E HA -0.081 4.269 4.350 -0.000 0.000 0.195 5 E C 2.417 179.016 176.600 -0.001 0.000 0.991 5 E CA 0.906 57.304 56.400 -0.003 0.000 0.810 5 E CB -0.226 29.475 29.700 0.001 0.000 0.742 5 E HN 0.465 nan 8.360 nan 0.000 0.466 6 A N 0.678 123.494 122.820 -0.006 0.000 2.067 6 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 6 A C 2.163 179.736 177.584 -0.019 0.000 1.158 6 A CA 1.490 53.525 52.037 -0.003 0.000 0.661 6 A CB -0.311 18.686 19.000 -0.004 0.000 0.801 6 A HN 0.147 nan 8.150 nan 0.000 0.452 7 T N -0.823 113.712 114.554 -0.032 0.000 3.033 7 T HA 0.261 4.611 4.350 -0.000 0.000 0.248 7 T C 2.144 176.829 174.700 -0.025 0.000 1.040 7 T CA 0.775 62.848 62.100 -0.045 0.000 1.133 7 T CB -0.098 68.736 68.868 -0.057 0.000 0.895 7 T HN 0.490 nan 8.240 nan 0.000 0.465 8 A N 1.379 124.192 122.820 -0.012 0.000 2.119 8 A HA 0.075 4.395 4.320 -0.000 0.000 0.217 8 A C 2.136 179.730 177.584 0.017 0.000 1.153 8 A CA 1.204 53.242 52.037 0.001 0.000 0.692 8 A CB -0.324 18.677 19.000 0.001 0.000 0.799 8 A HN 0.389 nan 8.150 nan 0.000 0.458 9 K N -0.461 119.951 120.400 0.021 0.000 2.211 9 K HA 0.176 4.496 4.320 -0.000 0.000 0.201 9 K C 1.706 178.349 176.600 0.073 0.000 1.052 9 K CA 0.706 57.018 56.287 0.041 0.000 0.973 9 K CB -0.123 32.399 32.500 0.037 0.000 0.766 9 K HN 0.457 nan 8.250 nan 0.000 0.466 10 I N 0.747 121.349 120.570 0.053 0.000 2.676 10 I HA -0.155 4.015 4.170 -0.000 0.000 0.259 10 I C 1.227 177.394 176.117 0.083 0.000 1.194 10 I CA 0.653 61.994 61.300 0.068 0.000 1.473 10 I CB 0.345 38.315 38.000 -0.050 0.000 1.096 10 I HN -0.043 nan 8.210 nan 0.000 0.443 11 V N -0.307 119.636 119.914 0.048 0.000 2.788 11 V HA -0.147 3.973 4.120 -0.000 0.000 0.251 11 V C 2.409 178.570 176.094 0.112 0.000 1.068 11 V CA 1.643 63.978 62.300 0.058 0.000 1.090 11 V CB -0.042 31.792 31.823 0.019 0.000 0.710 11 V HN 0.455 nan 8.190 nan 0.000 0.467 12 S N 0.787 116.548 115.700 0.102 0.000 2.377 12 S HA -0.172 4.298 4.470 -0.000 0.000 0.223 12 S C 1.996 176.659 174.600 0.104 0.000 1.030 12 S CA 1.436 59.688 58.200 0.085 0.000 0.970 12 S CB -0.148 63.085 63.200 0.056 0.000 0.830 12 S HN 0.852 nan 8.310 nan 0.000 0.473 13 E N -0.832 119.461 120.200 0.155 0.000 2.268 13 E HA -0.085 4.265 4.350 -0.000 0.000 0.195 13 E C 1.012 177.629 176.600 0.029 0.000 0.995 13 E CA 0.947 57.409 56.400 0.103 0.000 0.836 13 E CB -0.319 29.469 29.700 0.146 0.000 0.763 13 E HN 0.613 nan 8.360 nan 0.000 0.491 14 F N 1.344 121.297 119.950 0.005 0.000 2.720 14 F HA 0.308 4.835 4.527 -0.000 0.000 0.301 14 F C 1.474 177.279 175.800 0.008 0.000 1.103 14 F CA -0.047 57.956 58.000 0.006 0.000 1.291 14 F CB 0.404 39.408 39.000 0.008 0.000 1.086 14 F HN -0.040 nan 8.300 nan 0.000 0.592 15 G N 0.933 109.837 108.800 0.172 0.000 2.254 15 G HA2 0.034 3.994 3.960 -0.000 0.000 0.253 15 G HA3 0.034 3.994 3.960 -0.000 0.000 0.253 15 G C 0.906 175.843 174.900 0.062 0.000 1.246 15 G CA -0.310 44.850 45.100 0.101 0.000 0.946 15 G HN 0.258 nan 8.290 nan 0.000 0.474 16 R N 1.912 122.447 120.500 0.058 0.000 2.094 16 R HA -0.079 4.261 4.340 -0.000 0.000 0.239 16 R C 0.148 176.462 176.300 0.023 0.000 1.137 16 R CA 1.829 57.951 56.100 0.036 0.000 0.943 16 R CB -0.077 30.247 30.300 0.039 0.000 0.850 16 R HN 0.634 nan 8.270 nan 0.000 0.433 17 D N -1.973 118.443 120.400 0.026 0.000 2.801 17 D HA 0.422 5.062 4.640 -0.000 0.000 0.277 17 D C -1.241 175.072 176.300 0.021 0.000 1.125 17 D CA -0.555 53.456 54.000 0.019 0.000 1.102 17 D CB 0.563 41.373 40.800 0.017 0.000 1.400 17 D HN 0.178 nan 8.370 nan 0.000 0.601 18 A N -0.057 122.773 122.820 0.016 0.000 2.425 18 A HA 0.334 4.654 4.320 -0.000 0.000 0.249 18 A C 0.405 178.000 177.584 0.018 0.000 1.084 18 A CA 0.099 52.146 52.037 0.016 0.000 0.781 18 A CB -0.553 18.454 19.000 0.012 0.000 1.019 18 A HN 0.755 nan 8.150 nan 0.000 0.490 19 N N -0.557 118.153 118.700 0.018 0.000 2.815 19 N HA -0.217 4.522 4.740 -0.000 0.000 0.247 19 N C -0.509 175.013 175.510 0.021 0.000 1.030 19 N CA 1.127 54.187 53.050 0.017 0.000 0.881 19 N CB -0.964 37.531 38.487 0.013 0.000 1.134 19 N HN 0.885 nan 8.380 nan 0.000 0.582 20 D N 0.392 120.808 120.400 0.027 0.000 2.363 20 D HA 0.109 4.749 4.640 -0.000 0.000 0.263 20 D C 1.348 177.668 176.300 0.034 0.000 1.258 20 D CA 1.011 55.030 54.000 0.032 0.000 0.907 20 D CB 0.773 41.597 40.800 0.040 0.000 1.107 20 D HN 0.314 nan 8.370 nan 0.000 0.495 21 T N -0.077 114.494 114.554 0.028 0.000 3.058 21 T HA 0.233 4.583 4.350 -0.000 0.000 0.247 21 T C 1.130 175.844 174.700 0.022 0.000 0.987 21 T CA -0.020 62.093 62.100 0.022 0.000 1.062 21 T CB 0.106 68.981 68.868 0.013 0.000 1.048 21 T HN 0.276 nan 8.240 nan 0.000 0.468 22 G N 1.333 110.147 108.800 0.024 0.000 2.655 22 G HA2 0.577 4.537 3.960 -0.000 0.000 0.334 22 G HA3 0.577 4.537 3.960 -0.000 0.000 0.334 22 G C -0.891 174.034 174.900 0.042 0.000 1.099 22 G CA -0.346 44.770 45.100 0.026 0.000 1.075 22 G HN 0.397 nan 8.290 nan 0.000 0.463 23 S N 0.776 116.508 115.700 0.053 0.000 2.588 23 S HA 0.456 4.926 4.470 -0.000 0.000 0.275 23 S C 1.317 175.971 174.600 0.089 0.000 1.130 23 S CA -0.587 57.657 58.200 0.074 0.000 0.855 23 S CB 1.805 65.051 63.200 0.076 0.000 1.116 23 S HN 0.401 nan 8.310 nan 0.000 0.472 24 T N 2.584 117.208 114.554 0.117 0.000 2.635 24 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 24 T C 1.915 176.687 174.700 0.121 0.000 1.040 24 T CA 2.027 64.210 62.100 0.138 0.000 1.156 24 T CB -0.368 68.595 68.868 0.158 0.000 0.863 24 T HN 0.804 nan 8.240 nan 0.000 0.430 25 E N 1.269 121.546 120.200 0.128 0.000 2.274 25 E HA -0.043 4.307 4.350 -0.000 0.000 0.194 25 E C 2.228 178.933 176.600 0.175 0.000 0.996 25 E CA 0.706 57.207 56.400 0.168 0.000 0.840 25 E CB -0.703 29.106 29.700 0.182 0.000 0.772 25 E HN 0.410 nan 8.360 nan 0.000 0.491 26 V N 1.662 121.648 119.914 0.120 0.000 2.302 26 V HA -0.219 3.901 4.120 -0.000 0.000 0.243 26 V C 2.623 178.705 176.094 -0.019 0.000 1.036 26 V CA 1.785 64.125 62.300 0.067 0.000 1.020 26 V CB -0.679 31.185 31.823 0.069 0.000 0.657 26 V HN 0.160 nan 8.190 nan 0.000 0.453 27 Q N -0.185 119.621 119.800 0.009 0.000 2.014 27 Q HA -0.238 4.102 4.340 -0.000 0.000 0.207 27 Q C 2.427 178.407 176.000 -0.034 0.000 0.993 27 Q CA 2.194 57.992 55.803 -0.009 0.000 0.850 27 Q CB -0.763 27.987 28.738 0.019 0.000 0.916 27 Q HN 0.494 nan 8.270 nan 0.000 0.417 28 V N 0.909 120.819 119.914 -0.006 0.000 2.453 28 V HA -0.323 3.796 4.120 -0.000 0.000 0.252 28 V C 2.058 178.091 176.094 -0.102 0.000 1.068 28 V CA 2.112 64.404 62.300 -0.014 0.000 1.070 28 V CB -0.739 31.108 31.823 0.039 0.000 0.664 28 V HN 0.460 nan 8.190 nan 0.000 0.461 29 A N -0.282 122.408 122.820 -0.216 0.000 1.858 29 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 29 A C 2.058 179.443 177.584 -0.331 0.000 1.190 29 A CA 2.227 53.959 52.037 -0.508 0.000 0.617 29 A CB -0.718 17.689 19.000 -0.989 0.000 0.827 29 A HN 0.523 nan 8.150 nan 0.000 0.443 30 L N -0.835 120.252 121.223 -0.226 0.000 2.017 30 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 30 L C 2.426 179.228 176.870 -0.115 0.000 1.073 30 L CA 1.362 56.108 54.840 -0.156 0.000 0.745 30 L CB -1.057 40.935 42.059 -0.111 0.000 0.894 30 L HN 0.273 nan 8.230 nan 0.000 0.432 31 L N -1.045 120.128 121.223 -0.083 0.000 1.989 31 L HA -0.235 4.105 4.340 -0.000 0.000 0.211 31 L C 2.523 179.373 176.870 -0.033 0.000 1.071 31 L CA 2.116 56.929 54.840 -0.046 0.000 0.749 31 L CB -1.597 40.450 42.059 -0.020 0.000 0.890 31 L HN 0.265 nan 8.230 nan 0.000 0.431 32 T N -0.321 114.207 114.554 -0.043 0.000 2.635 32 T HA -0.296 4.054 4.350 -0.000 0.000 0.267 32 T C 1.964 176.667 174.700 0.005 0.000 1.040 32 T CA 1.663 63.752 62.100 -0.017 0.000 1.156 32 T CB -0.593 68.252 68.868 -0.039 0.000 0.863 32 T HN 0.454 nan 8.240 nan 0.000 0.430 33 A N 1.491 124.292 122.820 -0.032 0.000 1.859 33 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 33 A C 2.296 179.920 177.584 0.067 0.000 1.198 33 A CA 2.033 54.087 52.037 0.029 0.000 0.629 33 A CB -0.908 18.051 19.000 -0.067 0.000 0.830 33 A HN 0.612 nan 8.150 nan 0.000 0.446 34 Q N -0.645 119.115 119.800 -0.067 0.000 2.152 34 Q HA -0.164 4.176 4.340 -0.000 0.000 0.206 34 Q C 2.080 178.096 176.000 0.026 0.000 0.985 34 Q CA 1.642 57.392 55.803 -0.089 0.000 0.863 34 Q CB -0.407 28.275 28.738 -0.093 0.000 0.904 34 Q HN 0.773 nan 8.270 nan 0.000 0.422 35 I N 1.047 121.648 120.570 0.050 0.000 2.252 35 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 35 I C 1.873 178.058 176.117 0.114 0.000 1.102 35 I CA 0.733 62.082 61.300 0.082 0.000 1.385 35 I CB -0.415 37.630 38.000 0.075 0.000 1.064 35 I HN 0.249 nan 8.210 nan 0.000 0.414 36 N N 0.532 119.312 118.700 0.132 0.000 2.069 36 N HA -0.213 4.527 4.740 -0.000 0.000 0.191 36 N C 1.820 177.372 175.510 0.070 0.000 1.031 36 N CA 1.680 54.791 53.050 0.101 0.000 0.852 36 N CB -0.577 37.959 38.487 0.082 0.000 1.018 36 N HN 0.468 nan 8.380 nan 0.000 0.423 37 H N 0.686 119.743 119.070 -0.020 0.000 2.423 37 H HA 0.094 4.650 4.556 -0.000 0.000 0.297 37 H C 2.125 177.412 175.328 -0.068 0.000 1.075 37 H CA 0.474 56.496 56.048 -0.044 0.000 1.342 37 H CB -0.274 29.447 29.762 -0.068 0.000 1.395 37 H HN 0.121 nan 8.280 nan 0.000 0.530 38 L N 0.106 121.359 121.223 0.050 0.000 2.072 38 L HA -0.167 4.173 4.340 -0.000 0.000 0.205 38 L C 1.951 178.727 176.870 -0.158 0.000 1.079 38 L CA 1.162 55.940 54.840 -0.103 0.000 0.752 38 L CB -0.130 41.878 42.059 -0.084 0.000 0.906 38 L HN 0.309 nan 8.230 nan 0.000 0.436 39 Q N -0.627 119.228 119.800 0.092 0.000 2.084 39 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 39 Q C 1.994 178.111 176.000 0.196 0.000 0.978 39 Q CA 1.477 57.470 55.803 0.316 0.000 0.844 39 Q CB -0.386 28.496 28.738 0.239 0.000 0.898 39 Q HN 0.656 nan 8.270 nan 0.000 0.426 40 G N -0.315 108.531 108.800 0.077 0.000 2.471 40 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.219 40 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.219 40 G C 1.034 175.957 174.900 0.038 0.000 1.125 40 G CA 0.822 45.949 45.100 0.044 0.000 0.775 40 G HN 0.368 nan 8.290 nan 0.000 0.548 41 H N -0.683 118.296 119.070 -0.150 0.000 2.547 41 H HA 0.169 4.725 4.556 0.000 0.000 0.272 41 H C 1.595 176.799 175.328 -0.207 0.000 0.989 41 H CA 0.313 56.214 56.048 -0.245 0.000 1.214 41 H CB -0.046 29.486 29.762 -0.384 0.000 1.389 41 H HN 0.316 nan 8.280 nan 0.000 0.577 42 F N -0.243 119.688 119.950 -0.032 0.000 2.335 42 F HA 0.208 4.735 4.527 -0.000 0.000 0.296 42 F C 2.590 178.359 175.800 -0.051 0.000 1.091 42 F CA 0.769 58.732 58.000 -0.061 0.000 1.399 42 F CB -0.833 38.166 39.000 -0.001 0.000 1.067 42 F HN 0.262 nan 8.300 nan 0.000 0.520 43 A N 0.040 122.952 122.820 0.152 0.000 2.032 43 A HA -0.159 4.161 4.320 -0.000 0.000 0.221 43 A C 0.982 178.601 177.584 0.058 0.000 1.165 43 A CA 1.566 53.656 52.037 0.088 0.000 0.645 43 A CB -0.928 18.110 19.000 0.063 0.000 0.807 43 A HN 0.531 nan 8.150 nan 0.000 0.453 44 E N -3.593 116.633 120.200 0.043 0.000 2.393 44 E HA 0.497 4.847 4.350 -0.000 0.000 0.265 44 E C -0.672 175.970 176.600 0.069 0.000 0.941 44 E CA -1.145 55.300 56.400 0.075 0.000 0.801 44 E CB 0.245 30.050 29.700 0.175 0.000 1.313 44 E HN 0.251 nan 8.360 nan 0.000 0.435 45 H N -0.353 118.620 119.070 -0.160 0.000 2.592 45 H HA -0.105 4.451 4.556 0.000 0.000 0.323 45 H C -0.300 174.934 175.328 -0.157 0.000 1.117 45 H CA 0.793 56.728 56.048 -0.188 0.000 1.120 45 H CB -1.566 27.996 29.762 -0.333 0.000 1.561 45 H HN 0.516 nan 8.280 nan 0.000 0.409 46 K N 0.387 120.774 120.400 -0.021 0.000 2.519 46 K HA -0.044 4.276 4.320 -0.000 0.000 0.196 46 K C 1.842 178.361 176.600 -0.134 0.000 1.041 46 K CA 0.696 56.973 56.287 -0.018 0.000 0.954 46 K CB 0.209 32.707 32.500 -0.003 0.000 0.774 46 K HN 0.373 nan 8.250 nan 0.000 0.480 47 K N 0.561 120.865 120.400 -0.160 0.000 2.314 47 K HA -0.014 4.306 4.320 -0.000 0.000 0.198 47 K C 0.097 176.468 176.600 -0.381 0.000 1.045 47 K CA 0.264 56.380 56.287 -0.286 0.000 0.988 47 K CB 0.131 32.575 32.500 -0.093 0.000 0.783 47 K HN 0.149 nan 8.250 nan 0.000 0.484 48 D N 1.868 122.184 120.400 -0.140 0.000 2.482 48 D HA -0.088 4.552 4.640 -0.000 0.000 0.244 48 D C 0.545 176.891 176.300 0.076 0.000 1.242 48 D CA 0.301 54.316 54.000 0.024 0.000 1.097 48 D CB 0.145 40.992 40.800 0.077 0.000 1.109 48 D HN 0.168 nan 8.370 nan 0.000 0.510 49 H N 1.951 121.194 119.070 0.289 0.000 2.535 49 H HA -0.026 4.530 4.556 -0.000 0.000 0.273 49 H C 1.087 176.515 175.328 0.166 0.000 0.983 49 H CA 0.531 56.698 56.048 0.198 0.000 1.238 49 H CB 0.393 30.208 29.762 0.090 0.000 1.412 49 H HN 0.557 nan 8.280 nan 0.000 0.562 50 H N 0.171 119.359 119.070 0.197 0.000 2.268 50 H HA -0.069 4.487 4.556 -0.000 0.000 0.304 50 H C 2.479 177.885 175.328 0.131 0.000 1.064 50 H CA 1.630 57.761 56.048 0.138 0.000 1.316 50 H CB -0.260 29.560 29.762 0.096 0.000 1.386 50 H HN 0.110 nan 8.280 nan 0.000 0.496 51 S N 0.319 116.178 115.700 0.264 0.000 2.442 51 S HA -0.183 4.287 4.470 -0.000 0.000 0.236 51 S C 2.179 176.920 174.600 0.236 0.000 1.007 51 S CA 1.004 59.299 58.200 0.159 0.000 0.965 51 S CB -0.162 63.079 63.200 0.069 0.000 0.773 51 S HN 0.333 nan 8.310 nan 0.000 0.504 52 R N 0.941 121.665 120.500 0.374 0.000 2.080 52 R HA -0.117 4.223 4.340 -0.000 0.000 0.236 52 R C 2.619 179.106 176.300 0.313 0.000 1.137 52 R CA 1.794 58.217 56.100 0.538 0.000 0.943 52 R CB -0.420 30.117 30.300 0.396 0.000 0.846 52 R HN 0.425 nan 8.270 nan 0.000 0.431 53 R N -0.193 120.422 120.500 0.193 0.000 2.096 53 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 53 R C 2.123 178.490 176.300 0.112 0.000 1.127 53 R CA 1.726 57.895 56.100 0.116 0.000 0.968 53 R CB -0.667 29.675 30.300 0.071 0.000 0.861 53 R HN 0.427 nan 8.270 nan 0.000 0.440 54 G N 1.093 109.967 108.800 0.123 0.000 2.479 54 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.220 54 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.220 54 G C 1.360 176.315 174.900 0.091 0.000 1.115 54 G CA 0.547 45.700 45.100 0.088 0.000 0.757 54 G HN 0.360 nan 8.290 nan 0.000 0.560 55 L N -0.097 121.213 121.223 0.145 0.000 2.249 55 L HA 0.229 4.569 4.340 -0.000 0.000 0.207 55 L C 2.508 179.440 176.870 0.104 0.000 1.090 55 L CA 0.134 55.062 54.840 0.146 0.000 0.802 55 L CB -0.117 42.102 42.059 0.266 0.000 0.947 55 L HN 0.128 nan 8.230 nan 0.000 0.453 56 L N 0.320 121.598 121.223 0.092 0.000 2.089 56 L HA -0.254 4.085 4.340 -0.000 0.000 0.213 56 L C 2.606 179.503 176.870 0.046 0.000 1.079 56 L CA 1.889 56.764 54.840 0.059 0.000 0.758 56 L CB -0.889 41.197 42.059 0.046 0.000 0.891 56 L HN 0.387 nan 8.230 nan 0.000 0.433 57 R N -0.552 119.974 120.500 0.044 0.000 2.066 57 R HA 0.003 4.343 4.340 -0.000 0.000 0.224 57 R C 2.150 178.468 176.300 0.030 0.000 1.122 57 R CA 1.071 57.190 56.100 0.031 0.000 0.974 57 R CB -0.843 29.472 30.300 0.025 0.000 0.871 57 R HN 0.408 nan 8.270 nan 0.000 0.435 58 M N 0.519 120.140 119.600 0.035 0.000 2.255 58 M HA -0.151 4.329 4.480 -0.000 0.000 0.259 58 M C 2.210 178.530 176.300 0.033 0.000 1.071 58 M CA 1.402 56.719 55.300 0.029 0.000 1.074 58 M CB -0.230 32.390 32.600 0.033 0.000 1.384 58 M HN 0.004 nan 8.290 nan 0.000 0.415 59 V N -1.824 118.116 119.914 0.044 0.000 2.788 59 V HA -0.046 4.074 4.120 -0.000 0.000 0.241 59 V C 2.003 178.122 176.094 0.041 0.000 1.083 59 V CA 1.371 63.699 62.300 0.046 0.000 1.103 59 V CB 0.236 32.092 31.823 0.054 0.000 0.800 59 V HN 0.320 nan 8.190 nan 0.000 0.476 60 S N 0.249 115.971 115.700 0.036 0.000 2.402 60 S HA -0.283 4.187 4.470 -0.000 0.000 0.233 60 S C 1.789 176.406 174.600 0.029 0.000 1.030 60 S CA 2.180 60.398 58.200 0.030 0.000 1.003 60 S CB -0.290 62.925 63.200 0.024 0.000 0.813 60 S HN 0.711 nan 8.310 nan 0.000 0.477 61 Q N 1.633 121.448 119.800 0.026 0.000 2.049 61 Q HA 0.035 4.375 4.340 -0.000 0.000 0.198 61 Q C 2.148 178.171 176.000 0.038 0.000 0.971 61 Q CA 1.493 57.310 55.803 0.023 0.000 0.833 61 Q CB -0.279 28.468 28.738 0.014 0.000 0.896 61 Q HN 0.485 nan 8.270 nan 0.000 0.434 62 R N -0.229 120.297 120.500 0.043 0.000 2.073 62 R HA -0.114 4.226 4.340 -0.000 0.000 0.234 62 R C 2.371 178.719 176.300 0.081 0.000 1.134 62 R CA 1.631 57.767 56.100 0.059 0.000 0.952 62 R CB -0.286 30.044 30.300 0.050 0.000 0.850 62 R HN 0.211 nan 8.270 nan 0.000 0.433 63 R N 0.550 121.092 120.500 0.070 0.000 2.200 63 R HA -0.149 4.191 4.340 -0.000 0.000 0.234 63 R C 2.043 178.388 176.300 0.074 0.000 1.127 63 R CA 1.730 57.876 56.100 0.076 0.000 0.989 63 R CB -0.010 30.325 30.300 0.057 0.000 0.869 63 R HN 0.160 nan 8.270 nan 0.000 0.459 64 K N 0.015 120.455 120.400 0.066 0.000 2.166 64 K HA 0.023 4.343 4.320 -0.000 0.000 0.201 64 K C 1.956 178.619 176.600 0.105 0.000 1.052 64 K CA 0.384 56.709 56.287 0.063 0.000 0.969 64 K CB 0.140 32.659 32.500 0.032 0.000 0.761 64 K HN 0.159 nan 8.250 nan 0.000 0.459 65 L N 1.164 122.454 121.223 0.112 0.000 2.056 65 L HA -0.170 4.170 4.340 -0.000 0.000 0.207 65 L C 2.329 179.326 176.870 0.211 0.000 1.078 65 L CA 1.061 56.004 54.840 0.171 0.000 0.749 65 L CB -0.412 41.726 42.059 0.131 0.000 0.901 65 L HN 0.192 nan 8.230 nan 0.000 0.433 66 L N -0.511 120.823 121.223 0.186 0.000 2.046 66 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 66 L C 2.447 179.366 176.870 0.082 0.000 1.077 66 L CA 1.291 56.280 54.840 0.248 0.000 0.747 66 L CB -0.726 41.541 42.059 0.347 0.000 0.896 66 L HN 0.373 nan 8.230 nan 0.000 0.432 67 D N -0.365 120.074 120.400 0.065 0.000 2.182 67 D HA -0.270 4.370 4.640 -0.000 0.000 0.201 67 D C 2.031 178.346 176.300 0.024 0.000 0.986 67 D CA 1.297 55.294 54.000 -0.004 0.000 0.847 67 D CB 0.128 40.949 40.800 0.034 0.000 0.942 67 D HN 0.364 nan 8.370 nan 0.000 0.467 68 Y N 0.779 121.061 120.300 -0.029 0.000 2.286 68 Y HA -0.055 4.495 4.550 -0.000 0.000 0.293 68 Y C 2.005 177.892 175.900 -0.023 0.000 1.124 68 Y CA 0.748 58.835 58.100 -0.021 0.000 1.178 68 Y CB -0.559 37.903 38.460 0.003 0.000 1.010 68 Y HN -0.024 nan 8.280 nan 0.000 0.536 69 L N 1.731 122.884 121.223 -0.118 0.000 1.988 69 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 69 L C 2.486 179.233 176.870 -0.205 0.000 1.071 69 L CA 2.694 57.436 54.840 -0.164 0.000 0.744 69 L CB -1.113 41.004 42.059 0.097 0.000 0.893 69 L HN 0.352 nan 8.230 nan 0.000 0.433 70 K N -0.815 119.385 120.400 -0.335 0.000 2.218 70 K HA -0.260 4.060 4.320 -0.000 0.000 0.205 70 K C 2.275 178.704 176.600 -0.285 0.000 1.046 70 K CA 1.827 57.807 56.287 -0.511 0.000 0.933 70 K CB -0.555 31.306 32.500 -1.065 0.000 0.728 70 K HN 0.329 nan 8.250 nan 0.000 0.454 71 R N 0.966 121.323 120.500 -0.237 0.000 2.062 71 R HA -0.087 4.253 4.340 -0.000 0.000 0.231 71 R C 2.306 178.508 176.300 -0.163 0.000 1.136 71 R CA 1.345 57.349 56.100 -0.161 0.000 0.948 71 R CB 0.008 30.251 30.300 -0.096 0.000 0.845 71 R HN 0.088 nan 8.270 nan 0.000 0.430 72 K N 0.658 120.907 120.400 -0.252 0.000 1.997 72 K HA -0.066 4.254 4.320 -0.000 0.000 0.212 72 K C -0.022 176.490 176.600 -0.147 0.000 1.033 72 K CA 1.168 57.322 56.287 -0.221 0.000 0.950 72 K CB -0.438 31.841 32.500 -0.369 0.000 0.751 72 K HN 0.120 nan 8.250 nan 0.000 0.444 73 D N 1.328 121.640 120.400 -0.147 0.000 2.392 73 D HA 0.079 4.719 4.640 -0.000 0.000 0.228 73 D C 1.120 177.400 176.300 -0.033 0.000 1.074 73 D CA -0.141 53.817 54.000 -0.071 0.000 0.838 73 D CB 1.664 42.434 40.800 -0.050 0.000 1.067 73 D HN 0.020 nan 8.370 nan 0.000 0.511 74 V N 2.689 122.593 119.914 -0.016 0.000 2.719 74 V HA 0.049 4.169 4.120 -0.000 0.000 0.252 74 V C 2.047 178.199 176.094 0.098 0.000 1.065 74 V CA 1.319 63.638 62.300 0.031 0.000 1.086 74 V CB -0.583 31.244 31.823 0.007 0.000 0.700 74 V HN 0.483 nan 8.190 nan 0.000 0.467 75 A N 0.962 123.813 122.820 0.053 0.000 1.873 75 A HA -0.148 4.172 4.320 -0.000 0.000 0.215 75 A C 2.498 180.116 177.584 0.056 0.000 1.186 75 A CA 1.881 53.946 52.037 0.047 0.000 0.616 75 A CB -0.696 18.316 19.000 0.021 0.000 0.823 75 A HN 0.507 nan 8.150 nan 0.000 0.442 76 R N -2.145 118.389 120.500 0.056 0.000 2.193 76 R HA -0.169 4.171 4.340 -0.000 0.000 0.229 76 R C 1.864 178.222 176.300 0.097 0.000 1.110 76 R CA 1.507 57.641 56.100 0.057 0.000 0.988 76 R CB -0.359 29.968 30.300 0.046 0.000 0.871 76 R HN 0.651 nan 8.270 nan 0.000 0.458 77 Y N 0.538 120.833 120.300 -0.008 0.000 2.084 77 Y HA -0.200 4.350 4.550 -0.000 0.000 0.279 77 Y C 2.547 178.454 175.900 0.012 0.000 1.119 77 Y CA 2.251 60.353 58.100 0.003 0.000 1.101 77 Y CB -0.977 37.479 38.460 -0.006 0.000 0.989 77 Y HN -0.025 nan 8.280 nan 0.000 0.484 78 T N -0.101 114.447 114.554 -0.010 0.000 2.760 78 T HA -0.332 4.018 4.350 -0.000 0.000 0.269 78 T C 1.922 176.556 174.700 -0.110 0.000 1.047 78 T CA 2.210 64.249 62.100 -0.101 0.000 1.139 78 T CB -0.427 68.451 68.868 0.016 0.000 0.855 78 T HN 0.658 nan 8.240 nan 0.000 0.471 79 Q N -0.429 119.335 119.800 -0.061 0.000 2.049 79 Q HA -0.018 4.322 4.340 -0.000 0.000 0.198 79 Q C 2.431 178.389 176.000 -0.070 0.000 0.971 79 Q CA 1.286 57.055 55.803 -0.056 0.000 0.833 79 Q CB -0.295 28.423 28.738 -0.033 0.000 0.896 79 Q HN 0.644 nan 8.270 nan 0.000 0.434 80 L N 0.373 121.558 121.223 -0.064 0.000 1.970 80 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 80 L C 2.174 179.019 176.870 -0.043 0.000 1.071 80 L CA 1.332 56.162 54.840 -0.018 0.000 0.751 80 L CB -0.283 41.783 42.059 0.013 0.000 0.889 80 L HN 0.296 nan 8.230 nan 0.000 0.432 81 I N 0.319 120.781 120.570 -0.179 0.000 2.208 81 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 81 I C 2.625 178.691 176.117 -0.085 0.000 1.097 81 I CA 1.347 62.547 61.300 -0.167 0.000 1.363 81 I CB -0.839 36.965 38.000 -0.327 0.000 1.051 81 I HN 0.401 nan 8.210 nan 0.000 0.413 82 E N 0.974 121.119 120.200 -0.092 0.000 2.118 82 E HA -0.254 4.096 4.350 -0.000 0.000 0.195 82 E C 2.397 178.977 176.600 -0.033 0.000 0.992 82 E CA 1.346 57.713 56.400 -0.056 0.000 0.804 82 E CB -0.079 29.586 29.700 -0.057 0.000 0.741 82 E HN 0.446 nan 8.360 nan 0.000 0.458 83 R N -0.276 120.204 120.500 -0.033 0.000 2.062 83 R HA -0.020 4.320 4.340 -0.000 0.000 0.229 83 R C 2.746 179.085 176.300 0.065 0.000 1.128 83 R CA 0.980 57.062 56.100 -0.031 0.000 0.960 83 R CB -0.105 30.117 30.300 -0.131 0.000 0.855 83 R HN 0.159 nan 8.270 nan 0.000 0.432 84 L N -1.532 119.771 121.223 0.132 0.000 1.971 84 L HA 0.049 4.389 4.340 -0.000 0.000 0.208 84 L C 1.298 178.212 176.870 0.074 0.000 1.083 84 L CA 1.426 56.361 54.840 0.159 0.000 0.753 84 L CB -0.176 41.968 42.059 0.141 0.000 0.893 84 L HN 0.645 nan 8.230 nan 0.000 0.436 85 G N -0.752 108.069 108.800 0.035 0.000 2.165 85 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.144 85 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.144 85 G C -0.504 174.404 174.900 0.012 0.000 1.049 85 G CA -0.343 44.768 45.100 0.017 0.000 0.741 85 G HN 0.060 nan 8.290 nan 0.000 0.493 86 L N 0.759 121.985 121.223 0.005 0.000 2.479 86 L HA 0.885 5.225 4.340 -0.000 0.000 0.248 86 L C 1.279 178.151 176.870 0.003 0.000 1.205 86 L CA 0.273 55.119 54.840 0.010 0.000 0.817 86 L CB 0.213 42.279 42.059 0.012 0.000 1.162 86 L HN 0.604 nan 8.230 nan 0.000 0.486 87 R N 0.000 120.512 120.500 0.020 0.000 2.786 87 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 87 R CA 0.000 56.116 56.100 0.027 0.000 0.921 87 R CB 0.000 30.316 30.300 0.027 0.000 0.687 87 R HN 0.000 nan 8.270 nan 0.000 0.535