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 1k9p_1_A DATA FIRST_RESID 2 DATA SEQUENCE ACPLDQAIGL LVAIFHKYSG REGDKHTLSK KELKELIQKE LTIGSKLQDA DATA SEQUENCE EIARLMEDLD RNKDQEVNFQ EYVTFLGALA LIYNEALKG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.594 177.584 0.017 0.000 1.274 2 A CA 0.000 52.047 52.037 0.017 0.000 0.836 2 A CB 0.000 19.013 19.000 0.021 0.000 0.831 3 C N 1.603 120.912 119.300 0.016 0.000 2.727 3 C HA 0.296 4.755 4.460 -0.002 0.000 0.401 3 C C -0.609 174.392 174.990 0.018 0.000 1.294 3 C CA 0.026 59.053 59.018 0.015 0.000 2.134 3 C CB -0.140 27.608 27.740 0.014 0.000 2.724 3 C HN 0.764 nan 8.230 nan 0.000 0.677 4 P HA -0.145 nan 4.420 nan 0.000 0.216 4 P C 1.631 178.944 177.300 0.022 0.000 1.157 4 P CA 1.048 64.159 63.100 0.018 0.000 0.880 4 P CB -0.013 31.695 31.700 0.014 0.000 0.791 5 L N -0.525 120.710 121.223 0.020 0.000 2.141 5 L HA -0.120 4.219 4.340 -0.002 0.000 0.209 5 L C 1.733 178.621 176.870 0.030 0.000 1.094 5 L CA 1.944 56.798 54.840 0.023 0.000 0.763 5 L CB -1.226 40.844 42.059 0.019 0.000 0.908 5 L HN -0.100 nan 8.230 nan 0.000 0.437 6 D N -1.045 119.371 120.400 0.027 0.000 2.144 6 D HA -0.239 4.400 4.640 -0.002 0.000 0.200 6 D C 1.968 178.290 176.300 0.037 0.000 0.978 6 D CA 1.186 55.204 54.000 0.031 0.000 0.833 6 D CB 0.186 41.001 40.800 0.024 0.000 0.961 6 D HN 0.529 nan 8.370 nan 0.000 0.470 7 Q N 0.559 120.380 119.800 0.035 0.000 2.079 7 Q HA -0.120 4.218 4.340 -0.002 0.000 0.200 7 Q C 2.063 178.094 176.000 0.051 0.000 0.974 7 Q CA 1.608 57.435 55.803 0.040 0.000 0.840 7 Q CB -0.023 28.735 28.738 0.034 0.000 0.898 7 Q HN 0.154 nan 8.270 nan 0.000 0.430 8 A N 0.832 123.681 122.820 0.048 0.000 1.883 8 A HA -0.192 4.126 4.320 -0.002 0.000 0.217 8 A C 2.024 179.654 177.584 0.077 0.000 1.186 8 A CA 1.612 53.683 52.037 0.056 0.000 0.624 8 A CB -0.780 18.245 19.000 0.042 0.000 0.822 8 A HN 0.514 nan 8.150 nan 0.000 0.444 9 I N -0.390 120.226 120.570 0.076 0.000 2.286 9 I HA -0.184 3.985 4.170 -0.002 0.000 0.248 9 I C 2.683 178.867 176.117 0.111 0.000 1.115 9 I CA 1.036 62.399 61.300 0.105 0.000 1.392 9 I CB -0.655 37.397 38.000 0.086 0.000 1.065 9 I HN 0.407 nan 8.210 nan 0.000 0.418 10 G N 1.115 109.963 108.800 0.080 0.000 2.422 10 G HA2 -0.185 3.773 3.960 -0.002 0.000 0.218 10 G HA3 -0.185 3.773 3.960 -0.002 0.000 0.218 10 G C 1.719 176.679 174.900 0.100 0.000 1.146 10 G CA 0.494 45.638 45.100 0.075 0.000 0.769 10 G HN 0.263 nan 8.290 nan 0.000 0.547 11 L N -0.152 121.135 121.223 0.108 0.000 2.093 11 L HA 0.050 4.388 4.340 -0.002 0.000 0.208 11 L C 2.899 179.879 176.870 0.185 0.000 1.085 11 L CA 0.381 55.297 54.840 0.127 0.000 0.755 11 L CB -0.361 41.762 42.059 0.107 0.000 0.904 11 L HN 0.184 nan 8.230 nan 0.000 0.435 12 L N -0.911 120.438 121.223 0.210 0.000 2.042 12 L HA -0.214 4.125 4.340 -0.002 0.000 0.210 12 L C 2.512 179.651 176.870 0.450 0.000 1.076 12 L CA 1.006 56.045 54.840 0.332 0.000 0.749 12 L CB -0.556 41.675 42.059 0.287 0.000 0.893 12 L HN 0.084 nan 8.230 nan 0.000 0.432 13 V N -0.141 119.957 119.914 0.307 0.000 2.358 13 V HA -0.237 3.881 4.120 -0.002 0.000 0.246 13 V C 2.723 178.875 176.094 0.097 0.000 1.047 13 V CA 1.640 64.025 62.300 0.143 0.000 1.035 13 V CB -0.787 31.000 31.823 -0.059 0.000 0.658 13 V HN 0.460 nan 8.190 nan 0.000 0.452 14 A N 0.428 123.335 122.820 0.144 0.000 1.858 14 A HA -0.175 4.144 4.320 -0.002 0.000 0.216 14 A C 2.129 179.820 177.584 0.178 0.000 1.190 14 A CA 1.868 53.995 52.037 0.151 0.000 0.617 14 A CB -0.533 18.542 19.000 0.125 0.000 0.827 14 A HN 0.383 nan 8.150 nan 0.000 0.443 15 I N -1.266 119.436 120.570 0.221 0.000 2.286 15 I HA -0.193 3.975 4.170 -0.002 0.000 0.248 15 I C 2.316 178.583 176.117 0.250 0.000 1.115 15 I CA 1.183 62.642 61.300 0.266 0.000 1.392 15 I CB -1.509 36.675 38.000 0.307 0.000 1.065 15 I HN 0.457 nan 8.210 nan 0.000 0.418 16 F N 1.969 121.904 119.950 -0.025 0.000 2.069 16 F HA -0.246 4.281 4.527 -0.000 0.000 0.298 16 F C 2.737 178.502 175.800 -0.058 0.000 1.113 16 F CA 1.989 59.793 58.000 -0.327 0.000 1.214 16 F CB -0.754 37.968 39.000 -0.464 0.000 0.978 16 F HN 0.163 nan 8.300 nan 0.000 0.474 17 H N -0.591 118.470 119.070 -0.015 0.000 2.456 17 H HA -0.152 4.403 4.556 -0.002 0.000 0.296 17 H C 2.244 177.472 175.328 -0.168 0.000 1.079 17 H CA 1.075 57.042 56.048 -0.134 0.000 1.322 17 H CB -0.069 29.690 29.762 -0.006 0.000 1.388 17 H HN 0.272 nan 8.280 nan 0.000 0.538 18 K N 0.488 120.898 120.400 0.017 0.000 2.097 18 K HA -0.184 4.135 4.320 -0.002 0.000 0.206 18 K C 0.987 177.386 176.600 -0.335 0.000 1.049 18 K CA 1.511 57.711 56.287 -0.145 0.000 0.933 18 K CB 0.081 32.497 32.500 -0.140 0.000 0.717 18 K HN 0.324 nan 8.250 nan 0.000 0.442 19 Y N -0.062 120.135 120.300 -0.171 0.000 2.479 19 Y HA 0.000 4.549 4.550 -0.003 0.000 0.283 19 Y C 2.629 178.364 175.900 -0.274 0.000 1.109 19 Y CA 0.852 58.833 58.100 -0.197 0.000 1.239 19 Y CB 0.177 38.526 38.460 -0.185 0.000 1.108 19 Y HN 0.193 nan 8.280 nan 0.000 0.548 20 S N -0.823 114.686 115.700 -0.319 0.000 2.453 20 S HA -0.044 4.425 4.470 -0.002 0.000 0.231 20 S C 2.098 176.569 174.600 -0.215 0.000 1.005 20 S CA 0.974 58.938 58.200 -0.392 0.000 0.949 20 S CB -0.742 61.967 63.200 -0.819 0.000 0.774 20 S HN 0.377 nan 8.310 nan 0.000 0.510 21 G N 0.982 109.670 108.800 -0.187 0.000 2.813 21 G HA2 0.080 4.038 3.960 -0.002 0.000 0.209 21 G HA3 0.080 4.038 3.960 -0.002 0.000 0.209 21 G C 1.560 176.386 174.900 -0.124 0.000 1.150 21 G CA -0.267 44.741 45.100 -0.153 0.000 0.785 21 G HN 0.496 nan 8.290 nan 0.000 0.535 22 R N 0.164 120.591 120.500 -0.122 0.000 2.092 22 R HA 0.056 4.394 4.340 -0.002 0.000 0.231 22 R C 0.741 177.001 176.300 -0.067 0.000 1.119 22 R CA 1.240 57.282 56.100 -0.097 0.000 0.970 22 R CB 0.049 30.292 30.300 -0.095 0.000 0.864 22 R HN 0.617 nan 8.270 nan 0.000 0.440 23 E N -0.884 119.281 120.200 -0.058 0.000 2.321 23 E HA 0.391 4.740 4.350 -0.002 0.000 0.278 23 E C -0.036 176.546 176.600 -0.030 0.000 0.902 23 E CA -0.375 56.002 56.400 -0.038 0.000 0.758 23 E CB 1.772 31.456 29.700 -0.027 0.000 1.213 23 E HN 0.115 nan 8.360 nan 0.000 0.426 24 G N 3.675 112.463 108.800 -0.020 0.000 2.583 24 G HA2 -0.357 3.601 3.960 -0.002 0.000 0.292 24 G HA3 -0.357 3.601 3.960 -0.002 0.000 0.292 24 G C -0.224 174.676 174.900 0.001 0.000 1.203 24 G CA 0.422 45.519 45.100 -0.005 0.000 0.987 24 G HN 0.880 nan 8.290 nan 0.000 0.554 25 D N 1.253 121.672 120.400 0.030 0.000 2.383 25 D HA 0.347 4.985 4.640 -0.002 0.000 0.252 25 D C 1.673 178.000 176.300 0.046 0.000 1.166 25 D CA 0.500 54.546 54.000 0.077 0.000 0.879 25 D CB 0.860 41.736 40.800 0.127 0.000 1.164 25 D HN 0.722 nan 8.370 nan 0.000 0.462 26 K N 2.541 122.935 120.400 -0.011 0.000 2.525 26 K HA -0.075 4.244 4.320 -0.002 0.000 0.192 26 K C 0.400 176.961 176.600 -0.065 0.000 1.029 26 K CA 0.760 56.975 56.287 -0.120 0.000 1.029 26 K CB -0.133 32.219 32.500 -0.246 0.000 0.814 26 K HN 0.455 nan 8.250 nan 0.000 0.503 27 H N 0.603 119.764 119.070 0.152 0.000 2.548 27 H HA 0.076 4.631 4.556 -0.002 0.000 0.265 27 H C 0.163 175.711 175.328 0.367 0.000 0.969 27 H CA 0.980 57.200 56.048 0.286 0.000 1.155 27 H CB 0.662 30.534 29.762 0.183 0.000 1.394 27 H HN 0.452 nan 8.280 nan 0.000 0.570 28 T N -1.295 113.428 114.554 0.282 0.000 2.816 28 T HA 0.592 4.941 4.350 -0.002 0.000 0.299 28 T C -1.067 173.639 174.700 0.011 0.000 1.230 28 T CA -1.117 61.113 62.100 0.218 0.000 1.007 28 T CB 1.812 70.781 68.868 0.167 0.000 1.289 28 T HN 0.184 nan 8.240 nan 0.000 0.508 29 L N -1.067 120.160 121.223 0.007 0.000 2.465 29 L HA 0.881 5.219 4.340 -0.002 0.000 0.257 29 L C -0.229 176.631 176.870 -0.016 0.000 0.988 29 L CA -1.137 53.669 54.840 -0.057 0.000 0.827 29 L CB 2.060 44.031 42.059 -0.147 0.000 1.397 29 L HN 0.957 nan 8.230 nan 0.000 0.410 30 S N 0.272 115.957 115.700 -0.026 0.000 2.614 30 S HA 0.354 4.822 4.470 -0.002 0.000 0.265 30 S C 0.611 175.178 174.600 -0.055 0.000 1.303 30 S CA -0.543 57.641 58.200 -0.026 0.000 1.000 30 S CB 1.353 64.541 63.200 -0.020 0.000 0.935 30 S HN 0.843 nan 8.310 nan 0.000 0.551 31 K N 0.555 120.917 120.400 -0.063 0.000 2.283 31 K HA -0.082 4.237 4.320 -0.002 0.000 0.202 31 K C 2.094 178.633 176.600 -0.102 0.000 1.048 31 K CA 1.002 57.225 56.287 -0.108 0.000 0.948 31 K CB -0.151 32.293 32.500 -0.093 0.000 0.742 31 K HN 0.687 nan 8.250 nan 0.000 0.458 32 K N 1.807 122.169 120.400 -0.063 0.000 2.057 32 K HA -0.167 4.151 4.320 -0.002 0.000 0.206 32 K C 1.480 178.048 176.600 -0.054 0.000 1.050 32 K CA 1.460 57.718 56.287 -0.048 0.000 0.935 32 K CB 0.129 32.614 32.500 -0.026 0.000 0.715 32 K HN 0.125 nan 8.250 nan 0.000 0.439 33 E N 0.644 120.815 120.200 -0.049 0.000 2.150 33 E HA -0.169 4.180 4.350 -0.002 0.000 0.193 33 E C 1.932 178.453 176.600 -0.131 0.000 0.985 33 E CA 0.685 57.064 56.400 -0.035 0.000 0.814 33 E CB -0.032 29.669 29.700 0.003 0.000 0.752 33 E HN 0.183 nan 8.360 nan 0.000 0.466 34 L N 1.681 122.808 121.223 -0.160 0.000 2.093 34 L HA -0.136 4.202 4.340 -0.002 0.000 0.208 34 L C 2.100 178.830 176.870 -0.233 0.000 1.085 34 L CA 1.807 56.510 54.840 -0.230 0.000 0.755 34 L CB -0.251 41.633 42.059 -0.292 0.000 0.904 34 L HN -0.115 nan 8.230 nan 0.000 0.435 35 K N -0.452 119.843 120.400 -0.175 0.000 2.057 35 K HA -0.246 4.072 4.320 -0.002 0.000 0.206 35 K C 2.130 178.666 176.600 -0.107 0.000 1.050 35 K CA 1.665 57.883 56.287 -0.114 0.000 0.935 35 K CB -0.151 32.306 32.500 -0.072 0.000 0.715 35 K HN 0.544 nan 8.250 nan 0.000 0.439 36 E N 0.922 121.055 120.200 -0.110 0.000 2.051 36 E HA -0.226 4.123 4.350 -0.002 0.000 0.192 36 E C 2.169 178.654 176.600 -0.191 0.000 0.991 36 E CA 1.071 57.423 56.400 -0.080 0.000 0.799 36 E CB -0.155 29.544 29.700 -0.001 0.000 0.748 36 E HN 0.384 nan 8.360 nan 0.000 0.449 37 L N 0.726 121.655 121.223 -0.489 0.000 2.013 37 L HA -0.224 4.115 4.340 -0.002 0.000 0.212 37 L C 2.321 178.996 176.870 -0.324 0.000 1.073 37 L CA 1.256 55.573 54.840 -0.872 0.000 0.753 37 L CB -0.274 41.152 42.059 -1.056 0.000 0.890 37 L HN 0.257 nan 8.230 nan 0.000 0.432 38 I N 0.045 120.503 120.570 -0.186 0.000 2.179 38 I HA -0.310 3.858 4.170 -0.002 0.000 0.242 38 I C 2.617 178.682 176.117 -0.086 0.000 1.088 38 I CA 1.590 62.837 61.300 -0.088 0.000 1.357 38 I CB -1.438 36.551 38.000 -0.018 0.000 1.051 38 I HN 0.496 nan 8.210 nan 0.000 0.409 39 Q N 0.280 120.037 119.800 -0.071 0.000 2.167 39 Q HA -0.157 4.182 4.340 -0.002 0.000 0.202 39 Q C 2.057 178.050 176.000 -0.010 0.000 0.970 39 Q CA 1.017 56.796 55.803 -0.039 0.000 0.855 39 Q CB 0.030 28.754 28.738 -0.024 0.000 0.911 39 Q HN 0.497 nan 8.270 nan 0.000 0.438 40 K N 0.193 120.594 120.400 0.002 0.000 2.202 40 K HA 0.008 4.327 4.320 -0.002 0.000 0.201 40 K C 1.537 178.179 176.600 0.071 0.000 1.051 40 K CA 0.584 56.905 56.287 0.057 0.000 0.977 40 K CB 0.350 32.930 32.500 0.134 0.000 0.792 40 K HN 0.133 nan 8.250 nan 0.000 0.469 41 E N 0.691 120.923 120.200 0.053 0.000 2.478 41 E HA 0.139 4.488 4.350 -0.002 0.000 0.194 41 E C 0.539 177.174 176.600 0.059 0.000 1.045 41 E CA 0.214 56.662 56.400 0.080 0.000 0.868 41 E CB 0.329 30.090 29.700 0.102 0.000 0.885 41 E HN 0.206 nan 8.360 nan 0.000 0.505 42 L N 0.269 121.503 121.223 0.019 0.000 2.354 42 L HA 0.318 4.657 4.340 -0.002 0.000 0.269 42 L C 0.103 177.002 176.870 0.049 0.000 1.005 42 L CA -0.599 54.256 54.840 0.024 0.000 0.819 42 L CB 2.170 44.154 42.059 -0.126 0.000 1.311 42 L HN -0.316 nan 8.230 nan 0.000 0.423 43 T N 3.064 117.696 114.554 0.130 0.000 4.104 43 T HA 0.192 4.541 4.350 -0.002 0.000 0.285 43 T C 0.943 175.751 174.700 0.180 0.000 1.346 43 T CA 0.334 62.509 62.100 0.125 0.000 1.158 43 T CB -0.466 68.473 68.868 0.118 0.000 1.290 43 T HN 0.425 nan 8.240 nan 0.000 0.975 44 I N 0.550 121.170 120.570 0.083 0.000 3.956 44 I HA 0.225 4.394 4.170 -0.002 0.000 0.333 44 I C 2.173 178.324 176.117 0.057 0.000 1.302 44 I CA 0.040 61.378 61.300 0.063 0.000 1.122 44 I CB 0.032 37.910 38.000 -0.205 0.000 1.013 44 I HN 0.574 nan 8.210 nan 0.000 0.405 45 G N 0.824 109.653 108.800 0.048 0.000 2.503 45 G HA2 -0.377 3.582 3.960 -0.002 0.000 0.221 45 G HA3 -0.377 3.582 3.960 -0.002 0.000 0.221 45 G C 1.642 176.567 174.900 0.042 0.000 1.131 45 G CA 1.199 46.321 45.100 0.037 0.000 0.756 45 G HN 0.549 nan 8.290 nan 0.000 0.572 46 S N -0.649 115.085 115.700 0.057 0.000 2.562 46 S HA 0.170 4.638 4.470 -0.002 0.000 0.221 46 S C 1.755 176.388 174.600 0.054 0.000 0.975 46 S CA 0.884 59.113 58.200 0.048 0.000 0.918 46 S CB 0.095 63.323 63.200 0.045 0.000 0.772 46 S HN 0.424 nan 8.310 nan 0.000 0.531 47 K N 0.385 120.830 120.400 0.076 0.000 2.374 47 K HA 0.437 4.756 4.320 -0.002 0.000 0.202 47 K C 1.155 177.787 176.600 0.053 0.000 1.040 47 K CA -0.107 56.228 56.287 0.081 0.000 1.085 47 K CB 0.072 32.667 32.500 0.159 0.000 0.873 47 K HN 0.257 nan 8.250 nan 0.000 0.539 48 L N 1.101 122.344 121.223 0.034 0.000 2.353 48 L HA -0.175 4.164 4.340 -0.002 0.000 0.220 48 L C 1.671 178.551 176.870 0.017 0.000 1.133 48 L CA 0.930 55.781 54.840 0.017 0.000 0.798 48 L CB -0.134 41.931 42.059 0.010 0.000 0.922 48 L HN 0.231 nan 8.230 nan 0.000 0.445 49 Q N -0.827 118.985 119.800 0.020 0.000 2.392 49 Q HA 0.078 4.416 4.340 -0.002 0.000 0.203 49 Q C -0.137 175.872 176.000 0.016 0.000 0.917 49 Q CA 0.203 56.015 55.803 0.016 0.000 0.939 49 Q CB -0.038 28.708 28.738 0.014 0.000 1.063 49 Q HN 0.364 nan 8.270 nan 0.000 0.516 50 D N 0.874 121.287 120.400 0.021 0.000 2.493 50 D HA 0.060 4.698 4.640 -0.002 0.000 0.240 50 D C 1.115 177.423 176.300 0.013 0.000 1.142 50 D CA 0.389 54.401 54.000 0.019 0.000 0.872 50 D CB 1.045 41.862 40.800 0.029 0.000 1.173 50 D HN 0.086 nan 8.370 nan 0.000 0.467 51 A N 3.742 126.568 122.820 0.009 0.000 1.915 51 A HA -0.300 4.019 4.320 -0.002 0.000 0.220 51 A C 1.818 179.404 177.584 0.004 0.000 1.198 51 A CA 1.676 53.717 52.037 0.006 0.000 0.647 51 A CB -0.392 18.610 19.000 0.003 0.000 0.825 51 A HN 0.710 nan 8.150 nan 0.000 0.456 52 E N -0.882 119.319 120.200 0.002 0.000 2.107 52 E HA -0.055 4.294 4.350 -0.002 0.000 0.191 52 E C 1.972 178.568 176.600 -0.007 0.000 0.982 52 E CA 0.960 57.357 56.400 -0.005 0.000 0.809 52 E CB -0.212 29.481 29.700 -0.011 0.000 0.756 52 E HN 0.718 nan 8.360 nan 0.000 0.459 53 I N 1.261 121.831 120.570 0.001 0.000 2.315 53 I HA -0.215 3.954 4.170 -0.002 0.000 0.248 53 I C 2.545 178.665 176.117 0.005 0.000 1.117 53 I CA 0.726 62.023 61.300 -0.004 0.000 1.404 53 I CB -0.224 37.781 38.000 0.009 0.000 1.071 53 I HN 0.045 nan 8.210 nan 0.000 0.419 54 A N 0.632 123.458 122.820 0.009 0.000 1.940 54 A HA -0.234 4.085 4.320 -0.002 0.000 0.219 54 A C 2.304 179.898 177.584 0.017 0.000 1.176 54 A CA 1.664 53.708 52.037 0.013 0.000 0.631 54 A CB -0.461 18.546 19.000 0.011 0.000 0.814 54 A HN 0.237 nan 8.150 nan 0.000 0.446 55 R N -0.626 119.882 120.500 0.014 0.000 2.115 55 R HA 0.145 4.484 4.340 -0.002 0.000 0.226 55 R C 1.997 178.317 176.300 0.033 0.000 1.100 55 R CA 0.759 56.869 56.100 0.018 0.000 0.980 55 R CB -0.463 29.843 30.300 0.010 0.000 0.875 55 R HN 0.559 nan 8.270 nan 0.000 0.445 56 L N -0.568 120.675 121.223 0.034 0.000 2.027 56 L HA -0.163 4.176 4.340 -0.002 0.000 0.206 56 L C 1.936 178.883 176.870 0.128 0.000 1.074 56 L CA 1.069 55.957 54.840 0.079 0.000 0.745 56 L CB -0.256 41.816 42.059 0.021 0.000 0.898 56 L HN 0.262 nan 8.230 nan 0.000 0.433 57 M N -0.697 118.953 119.600 0.084 0.000 2.159 57 M HA -0.206 4.272 4.480 -0.002 0.000 0.263 57 M C 2.001 178.326 176.300 0.042 0.000 1.063 57 M CA 1.605 56.945 55.300 0.067 0.000 1.110 57 M CB -0.992 31.629 32.600 0.035 0.000 1.374 57 M HN 0.257 nan 8.290 nan 0.000 0.411 58 E N 0.103 120.324 120.200 0.035 0.000 2.106 58 E HA -0.210 4.139 4.350 -0.002 0.000 0.192 58 E C 1.596 178.212 176.600 0.026 0.000 0.984 58 E CA 1.291 57.705 56.400 0.024 0.000 0.806 58 E CB -0.089 29.623 29.700 0.019 0.000 0.750 58 E HN 0.509 nan 8.360 nan 0.000 0.458 59 D N 0.552 120.976 120.400 0.041 0.000 2.149 59 D HA -0.164 4.475 4.640 -0.002 0.000 0.198 59 D C 1.873 178.190 176.300 0.028 0.000 0.990 59 D CA 0.903 54.928 54.000 0.042 0.000 0.839 59 D CB 0.007 40.847 40.800 0.067 0.000 0.948 59 D HN 0.086 nan 8.370 nan 0.000 0.460 60 L N 0.105 121.344 121.223 0.026 0.000 2.046 60 L HA -0.125 4.213 4.340 -0.002 0.000 0.208 60 L C 2.072 178.928 176.870 -0.023 0.000 1.077 60 L CA 1.146 55.971 54.840 -0.025 0.000 0.747 60 L CB -0.447 41.577 42.059 -0.059 0.000 0.896 60 L HN 0.128 nan 8.230 nan 0.000 0.432 61 D N 0.162 120.557 120.400 -0.008 0.000 2.097 61 D HA -0.152 4.486 4.640 -0.002 0.000 0.195 61 D C 2.295 178.593 176.300 -0.005 0.000 0.989 61 D CA 1.163 55.158 54.000 -0.008 0.000 0.827 61 D CB -0.059 40.741 40.800 -0.001 0.000 0.966 61 D HN 0.231 nan 8.370 nan 0.000 0.456 62 R N 0.283 120.783 120.500 0.001 0.000 2.193 62 R HA 0.022 4.361 4.340 -0.002 0.000 0.229 62 R C 0.769 177.069 176.300 0.000 0.000 1.110 62 R CA 0.663 56.765 56.100 0.003 0.000 0.988 62 R CB 0.065 30.369 30.300 0.008 0.000 0.871 62 R HN 0.116 nan 8.270 nan 0.000 0.458 63 N N 0.810 119.508 118.700 -0.004 0.000 2.351 63 N HA 0.005 4.744 4.740 -0.002 0.000 0.254 63 N C 0.459 175.959 175.510 -0.016 0.000 1.241 63 N CA 0.006 53.052 53.050 -0.007 0.000 0.883 63 N CB 0.865 39.349 38.487 -0.004 0.000 1.202 63 N HN 0.302 nan 8.380 nan 0.000 0.512 64 K N 0.181 120.571 120.400 -0.017 0.000 2.189 64 K HA -0.150 4.168 4.320 -0.002 0.000 0.207 64 K C 0.221 176.809 176.600 -0.020 0.000 1.046 64 K CA 1.436 57.709 56.287 -0.023 0.000 0.928 64 K CB 0.055 32.545 32.500 -0.017 0.000 0.720 64 K HN -0.020 nan 8.250 nan 0.000 0.458 65 D N 0.945 121.338 120.400 -0.012 0.000 2.349 65 D HA 0.018 4.657 4.640 -0.002 0.000 0.214 65 D C 0.039 176.336 176.300 -0.004 0.000 1.063 65 D CA 0.245 54.241 54.000 -0.008 0.000 0.847 65 D CB 0.281 41.079 40.800 -0.003 0.000 0.933 65 D HN 0.409 nan 8.370 nan 0.000 0.513 66 Q N 1.034 120.830 119.800 -0.007 0.000 2.340 66 Q HA 0.133 4.472 4.340 -0.002 0.000 0.249 66 Q C 0.260 176.260 176.000 0.001 0.000 0.957 66 Q CA -0.119 55.684 55.803 -0.000 0.000 0.882 66 Q CB 1.416 30.154 28.738 -0.000 0.000 1.235 66 Q HN -0.025 nan 8.270 nan 0.000 0.439 67 E N 1.064 121.273 120.200 0.016 0.000 2.318 67 E HA 0.358 4.707 4.350 -0.002 0.000 0.265 67 E C -0.974 175.653 176.600 0.044 0.000 1.069 67 E CA -0.372 56.047 56.400 0.031 0.000 0.893 67 E CB 1.635 31.362 29.700 0.045 0.000 1.076 67 E HN 0.243 nan 8.360 nan 0.000 0.414 68 V N 3.391 123.349 119.914 0.073 0.000 2.577 68 V HA 0.189 4.308 4.120 -0.002 0.000 0.303 68 V C 0.008 176.227 176.094 0.209 0.000 1.042 68 V CA -1.098 61.266 62.300 0.107 0.000 0.872 68 V CB 1.757 33.627 31.823 0.078 0.000 0.998 68 V HN 0.658 nan 8.190 nan 0.000 0.423 69 N N 2.859 121.677 118.700 0.197 0.000 2.448 69 N HA 0.278 5.017 4.740 -0.002 0.000 0.274 69 N C 0.794 176.422 175.510 0.197 0.000 1.239 69 N CA -0.752 52.454 53.050 0.261 0.000 0.982 69 N CB 0.517 39.115 38.487 0.186 0.000 1.199 69 N HN 0.423 nan 8.380 nan 0.000 0.576 70 F N 0.091 119.949 119.950 -0.153 0.000 2.069 70 F HA -0.221 4.304 4.527 -0.003 0.000 0.298 70 F C 2.533 178.249 175.800 -0.141 0.000 1.113 70 F CA 2.272 59.917 58.000 -0.592 0.000 1.214 70 F CB -0.405 38.170 39.000 -0.708 0.000 0.978 70 F HN 0.662 nan 8.300 nan 0.000 0.474 71 Q N 0.804 120.573 119.800 -0.052 0.000 2.077 71 Q HA -0.265 4.074 4.340 -0.002 0.000 0.206 71 Q C 1.986 177.916 176.000 -0.118 0.000 0.989 71 Q CA 2.553 58.301 55.803 -0.091 0.000 0.853 71 Q CB -0.522 28.234 28.738 0.031 0.000 0.907 71 Q HN 0.630 nan 8.270 nan 0.000 0.418 72 E N -1.204 118.982 120.200 -0.022 0.000 2.106 72 E HA -0.196 4.152 4.350 -0.002 0.000 0.192 72 E C 1.777 178.402 176.600 0.042 0.000 0.984 72 E CA 1.079 57.491 56.400 0.021 0.000 0.806 72 E CB -0.372 29.364 29.700 0.059 0.000 0.750 72 E HN 0.567 nan 8.360 nan 0.000 0.458 73 Y N 1.093 121.320 120.300 -0.121 0.000 2.145 73 Y HA -0.234 4.314 4.550 -0.002 0.000 0.286 73 Y C 2.027 177.854 175.900 -0.123 0.000 1.145 73 Y CA 1.206 59.254 58.100 -0.087 0.000 1.148 73 Y CB -0.397 38.028 38.460 -0.058 0.000 0.981 73 Y HN -0.189 nan 8.280 nan 0.000 0.507 74 V N 0.062 119.631 119.914 -0.575 0.000 2.358 74 V HA -0.290 3.828 4.120 -0.002 0.000 0.246 74 V C 2.334 178.232 176.094 -0.327 0.000 1.047 74 V CA 2.389 64.311 62.300 -0.630 0.000 1.035 74 V CB -1.172 30.287 31.823 -0.607 0.000 0.658 74 V HN 0.516 nan 8.190 nan 0.000 0.452 75 T N 0.129 114.567 114.554 -0.194 0.000 2.720 75 T HA -0.227 4.122 4.350 -0.002 0.000 0.268 75 T C 1.666 176.320 174.700 -0.077 0.000 1.037 75 T CA 2.099 64.137 62.100 -0.104 0.000 1.144 75 T CB -0.414 68.427 68.868 -0.045 0.000 0.864 75 T HN 0.478 nan 8.240 nan 0.000 0.444 76 F N 1.631 121.476 119.950 -0.175 0.000 2.095 76 F HA -0.047 4.480 4.527 -0.001 0.000 0.298 76 F C 1.945 177.639 175.800 -0.176 0.000 1.104 76 F CA 1.160 59.074 58.000 -0.143 0.000 1.232 76 F CB -0.440 38.495 39.000 -0.109 0.000 0.987 76 F HN 0.052 nan 8.300 nan 0.000 0.475 77 L N -0.142 120.976 121.223 -0.175 0.000 2.079 77 L HA -0.186 4.153 4.340 -0.002 0.000 0.210 77 L C 2.748 179.472 176.870 -0.244 0.000 1.081 77 L CA 1.304 55.994 54.840 -0.251 0.000 0.752 77 L CB -1.608 40.261 42.059 -0.316 0.000 0.896 77 L HN 0.380 nan 8.230 nan 0.000 0.433 78 G N -0.478 108.193 108.800 -0.215 0.000 2.402 78 G HA2 -0.221 3.737 3.960 -0.002 0.000 0.216 78 G HA3 -0.221 3.737 3.960 -0.002 0.000 0.216 78 G C 1.791 176.583 174.900 -0.180 0.000 1.162 78 G CA 0.764 45.768 45.100 -0.161 0.000 0.777 78 G HN 0.462 nan 8.290 nan 0.000 0.539 79 A N 0.478 123.150 122.820 -0.246 0.000 1.877 79 A HA 0.024 4.343 4.320 -0.002 0.000 0.216 79 A C 2.368 179.774 177.584 -0.296 0.000 1.186 79 A CA 1.772 53.653 52.037 -0.261 0.000 0.620 79 A CB -0.499 18.315 19.000 -0.310 0.000 0.822 79 A HN 0.462 nan 8.150 nan 0.000 0.443 80 L N -0.177 120.778 121.223 -0.446 0.000 2.017 80 L HA -0.051 4.288 4.340 -0.002 0.000 0.208 80 L C 2.678 179.485 176.870 -0.105 0.000 1.073 80 L CA 2.270 56.902 54.840 -0.346 0.000 0.745 80 L CB -0.914 40.873 42.059 -0.454 0.000 0.894 80 L HN 0.347 nan 8.230 nan 0.000 0.432 81 A N -0.390 122.386 122.820 -0.074 0.000 1.948 81 A HA -0.233 4.086 4.320 -0.002 0.000 0.220 81 A C 2.288 179.873 177.584 0.001 0.000 1.177 81 A CA 2.194 54.248 52.037 0.029 0.000 0.636 81 A CB -1.066 17.926 19.000 -0.013 0.000 0.815 81 A HN 0.539 nan 8.150 nan 0.000 0.449 82 L N -0.539 120.656 121.223 -0.046 0.000 2.127 82 L HA -0.173 4.165 4.340 -0.002 0.000 0.211 82 L C 2.247 179.099 176.870 -0.028 0.000 1.089 82 L CA 1.714 56.527 54.840 -0.045 0.000 0.757 82 L CB -0.422 41.600 42.059 -0.062 0.000 0.899 82 L HN 0.714 nan 8.230 nan 0.000 0.434 83 I N -5.945 114.616 120.570 -0.014 0.000 4.018 83 I HA -0.004 4.165 4.170 -0.002 0.000 0.337 83 I C 1.856 178.016 176.117 0.072 0.000 1.327 83 I CA 0.099 61.403 61.300 0.006 0.000 1.100 83 I CB -0.002 37.991 38.000 -0.012 0.000 1.025 83 I HN 0.048 nan 8.210 nan 0.000 0.396 84 Y N 1.663 121.922 120.300 -0.068 0.000 2.607 84 Y HA 0.359 4.909 4.550 -0.001 0.000 0.276 84 Y C 0.799 176.674 175.900 -0.042 0.000 1.117 84 Y CA -0.328 57.740 58.100 -0.053 0.000 1.273 84 Y CB 0.232 38.655 38.460 -0.061 0.000 1.282 84 Y HN 0.114 nan 8.280 nan 0.000 0.514 85 N N 1.886 120.470 118.700 -0.194 0.000 2.458 85 N HA -0.042 4.697 4.740 -0.002 0.000 0.270 85 N C 0.499 175.898 175.510 -0.185 0.000 1.102 85 N CA 0.250 53.138 53.050 -0.270 0.000 0.967 85 N CB 1.024 39.437 38.487 -0.123 0.000 1.078 85 N HN 0.341 nan 8.380 nan 0.000 0.471 86 E N 3.317 123.396 120.200 -0.202 0.000 2.118 86 E HA -0.162 4.187 4.350 -0.002 0.000 0.195 86 E C 1.485 178.033 176.600 -0.087 0.000 0.992 86 E CA 1.047 57.370 56.400 -0.128 0.000 0.804 86 E CB -0.342 29.287 29.700 -0.119 0.000 0.741 86 E HN 0.752 nan 8.360 nan 0.000 0.458 87 A N 0.798 123.568 122.820 -0.084 0.000 2.019 87 A HA -0.080 4.239 4.320 -0.002 0.000 0.219 87 A C 2.157 179.711 177.584 -0.050 0.000 1.164 87 A CA 0.762 52.764 52.037 -0.058 0.000 0.644 87 A CB -0.425 18.544 19.000 -0.052 0.000 0.805 87 A HN 0.183 nan 8.150 nan 0.000 0.449 88 L N -0.633 120.557 121.223 -0.056 0.000 2.591 88 L HA 0.068 4.407 4.340 -0.002 0.000 0.228 88 L C 0.370 177.215 176.870 -0.041 0.000 1.133 88 L CA -0.010 54.803 54.840 -0.045 0.000 0.880 88 L CB -0.132 41.900 42.059 -0.045 0.000 1.033 88 L HN 0.229 nan 8.230 nan 0.000 0.450 89 K N 0.572 120.945 120.400 -0.045 0.000 2.202 89 K HA 0.451 4.770 4.320 -0.002 0.000 0.264 89 K C 0.665 177.246 176.600 -0.031 0.000 1.010 89 K CA 0.404 56.669 56.287 -0.037 0.000 0.940 89 K CB 0.895 33.371 32.500 -0.040 0.000 0.983 89 K HN 0.112 nan 8.250 nan 0.000 0.475 90 G N 0.000 108.785 108.800 -0.026 0.000 5.446 90 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 90 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 90 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 90 G HN 0.000 nan 8.290 nan 0.000 0.925