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 3g5o_1_D DATA FIRST_RESID 7 DATA SEQUENCE LMRILPISTI KGKLNEFVDA VSSTQDQITI TKNGAPAAVL VGADEWESLQ DATA SEQUENCE ETLYWLAQPG IRESIAEADA DIASGRTYGE DEIRAEFGVP RR 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.891 176.870 0.036 0.000 1.165 7 L CA 0.000 54.859 54.840 0.031 0.000 0.813 7 L CB 0.000 42.079 42.059 0.034 0.000 0.961 8 M N 3.064 122.682 119.600 0.031 0.000 2.108 8 M HA 0.759 5.239 4.480 0.000 0.000 0.354 8 M C 0.094 176.410 176.300 0.026 0.000 1.229 8 M CA -0.042 55.276 55.300 0.030 0.000 1.081 8 M CB 0.653 33.268 32.600 0.025 0.000 1.606 8 M HN 0.682 nan 8.290 nan 0.000 0.467 9 R N 4.830 125.347 120.500 0.027 0.000 2.604 9 R HA 0.702 5.042 4.340 0.000 0.000 0.287 9 R C -1.125 175.175 176.300 -0.000 0.000 0.970 9 R CA -0.733 55.380 56.100 0.022 0.000 0.946 9 R CB 1.553 31.877 30.300 0.040 0.000 1.127 9 R HN 0.745 nan 8.270 nan 0.000 0.473 10 I N 4.224 124.789 120.570 -0.008 0.000 2.410 10 I HA 0.368 4.538 4.170 0.000 0.000 0.286 10 I C -0.738 175.355 176.117 -0.039 0.000 1.009 10 I CA -0.445 60.841 61.300 -0.024 0.000 1.111 10 I CB 1.361 39.353 38.000 -0.013 0.000 1.262 10 I HN 0.294 nan 8.210 nan 0.000 0.443 11 L N 7.952 129.130 121.223 -0.075 0.000 2.401 11 L HA 0.582 4.922 4.340 0.000 0.000 0.266 11 L C -2.484 174.321 176.870 -0.108 0.000 0.991 11 L CA -1.917 52.861 54.840 -0.104 0.000 0.818 11 L CB 2.789 44.729 42.059 -0.200 0.000 1.321 11 L HN 0.272 nan 8.230 nan 0.000 0.413 12 P HA 0.117 nan 4.420 nan 0.000 0.274 12 P C 0.857 178.100 177.300 -0.095 0.000 1.231 12 P CA -0.167 62.891 63.100 -0.069 0.000 0.790 12 P CB 1.439 33.114 31.700 -0.042 0.000 0.951 13 I N 2.005 122.528 120.570 -0.079 0.000 2.335 13 I HA -0.293 3.877 4.170 0.000 0.000 0.251 13 I C 2.043 178.121 176.117 -0.064 0.000 1.129 13 I CA 1.929 63.180 61.300 -0.083 0.000 1.402 13 I CB -0.102 37.862 38.000 -0.060 0.000 1.069 13 I HN 0.368 nan 8.210 nan 0.000 0.424 14 S N -0.899 114.776 115.700 -0.042 0.000 2.419 14 S HA -0.188 4.282 4.470 0.000 0.000 0.235 14 S C 1.792 176.386 174.600 -0.011 0.000 1.019 14 S CA 1.757 59.945 58.200 -0.021 0.000 0.982 14 S CB -0.924 62.269 63.200 -0.012 0.000 0.789 14 S HN 0.464 nan 8.310 nan 0.000 0.490 15 T N 2.463 116.998 114.554 -0.033 0.000 2.904 15 T HA 0.177 4.527 4.350 0.000 0.000 0.267 15 T C 1.619 176.318 174.700 -0.001 0.000 1.059 15 T CA 0.942 63.039 62.100 -0.006 0.000 1.137 15 T CB -0.211 68.637 68.868 -0.033 0.000 0.879 15 T HN 0.325 nan 8.240 nan 0.000 0.467 16 I N 0.824 121.310 120.570 -0.140 0.000 2.406 16 I HA 0.076 4.246 4.170 0.000 0.000 0.249 16 I C 1.126 177.274 176.117 0.051 0.000 1.122 16 I CA 0.573 61.784 61.300 -0.148 0.000 1.431 16 I CB -0.949 36.896 38.000 -0.259 0.000 1.087 16 I HN 0.176 nan 8.210 nan 0.000 0.424 17 K N 1.251 121.662 120.400 0.019 0.000 2.511 17 K HA 0.106 4.426 4.320 0.000 0.000 0.280 17 K C 1.214 177.849 176.600 0.059 0.000 1.008 17 K CA 0.926 57.231 56.287 0.031 0.000 1.050 17 K CB 0.079 32.587 32.500 0.014 0.000 0.889 17 K HN 0.462 nan 8.250 nan 0.000 0.484 18 G N 2.801 111.632 108.800 0.052 0.000 2.189 18 G HA2 -0.314 3.646 3.960 0.000 0.000 0.267 18 G HA3 -0.314 3.646 3.960 0.000 0.000 0.267 18 G C 0.379 175.319 174.900 0.068 0.000 0.975 18 G CA 0.528 45.658 45.100 0.049 0.000 0.644 18 G HN 0.648 nan 8.290 nan 0.000 0.537 19 K N -0.723 119.749 120.400 0.120 0.000 2.706 19 K HA 0.365 4.685 4.320 0.000 0.000 0.203 19 K C 1.514 178.243 176.600 0.215 0.000 1.102 19 K CA -0.326 56.049 56.287 0.147 0.000 1.058 19 K CB 0.533 33.165 32.500 0.221 0.000 0.779 19 K HN 0.208 nan 8.250 nan 0.000 0.483 20 L N 1.572 122.891 121.223 0.160 0.000 2.109 20 L HA -0.056 4.284 4.340 0.000 0.000 0.207 20 L C 1.310 178.247 176.870 0.112 0.000 1.086 20 L CA 1.903 56.843 54.840 0.166 0.000 0.760 20 L CB -0.418 41.694 42.059 0.088 0.000 0.910 20 L HN 0.210 nan 8.230 nan 0.000 0.437 21 N N -0.272 118.459 118.700 0.051 0.000 2.061 21 N HA -0.303 4.437 4.740 0.000 0.000 0.193 21 N C 1.687 177.186 175.510 -0.018 0.000 1.030 21 N CA 1.812 54.870 53.050 0.013 0.000 0.856 21 N CB -0.193 38.291 38.487 -0.006 0.000 1.023 21 N HN 0.644 nan 8.380 nan 0.000 0.424 22 E N 0.231 120.384 120.200 -0.078 0.000 2.106 22 E HA -0.156 4.194 4.350 0.000 0.000 0.192 22 E C 1.274 177.716 176.600 -0.264 0.000 0.984 22 E CA 0.953 57.224 56.400 -0.214 0.000 0.806 22 E CB -0.291 29.206 29.700 -0.339 0.000 0.750 22 E HN 0.329 nan 8.360 nan 0.000 0.458 23 F N 0.904 120.852 119.950 -0.003 0.000 2.206 23 F HA -0.041 4.486 4.527 -0.001 0.000 0.298 23 F C 2.329 178.128 175.800 -0.002 0.000 1.090 23 F CA 0.658 58.657 58.000 -0.002 0.000 1.323 23 F CB -0.350 38.649 39.000 -0.003 0.000 1.028 23 F HN -0.072 nan 8.300 nan 0.000 0.492 24 V N 0.041 120.044 119.914 0.149 0.000 2.343 24 V HA -0.284 3.836 4.120 0.000 0.000 0.247 24 V C 1.974 178.096 176.094 0.046 0.000 1.051 24 V CA 2.055 64.403 62.300 0.079 0.000 1.036 24 V CB -0.507 31.346 31.823 0.050 0.000 0.654 24 V HN 0.222 nan 8.190 nan 0.000 0.451 25 D N 0.449 120.858 120.400 0.016 0.000 2.117 25 D HA -0.132 4.508 4.640 0.000 0.000 0.197 25 D C 2.215 178.516 176.300 0.002 0.000 0.987 25 D CA 1.663 55.660 54.000 -0.004 0.000 0.829 25 D CB -0.352 40.428 40.800 -0.032 0.000 0.961 25 D HN 0.443 nan 8.370 nan 0.000 0.460 26 A N 0.512 123.331 122.820 -0.001 0.000 1.972 26 A HA -0.120 4.200 4.320 0.000 0.000 0.219 26 A C 2.364 179.980 177.584 0.054 0.000 1.169 26 A CA 1.923 53.971 52.037 0.017 0.000 0.635 26 A CB -0.437 18.574 19.000 0.018 0.000 0.810 26 A HN 0.264 nan 8.150 nan 0.000 0.446 27 V N -2.442 117.516 119.914 0.072 0.000 3.125 27 V HA -0.018 4.102 4.120 0.000 0.000 0.249 27 V C 2.242 178.370 176.094 0.057 0.000 1.113 27 V CA 1.567 63.910 62.300 0.071 0.000 1.106 27 V CB -0.680 31.192 31.823 0.082 0.000 0.768 27 V HN 0.597 nan 8.190 nan 0.000 0.468 28 S N 2.526 118.253 115.700 0.046 0.000 2.423 28 S HA -0.134 4.336 4.470 0.000 0.000 0.231 28 S C 1.862 176.484 174.600 0.037 0.000 1.014 28 S CA 1.494 59.719 58.200 0.041 0.000 0.965 28 S CB -0.770 62.448 63.200 0.030 0.000 0.785 28 S HN 0.951 nan 8.310 nan 0.000 0.495 29 S N 0.624 116.342 115.700 0.031 0.000 2.556 29 S HA 0.263 4.733 4.470 0.000 0.000 0.216 29 S C 0.738 175.355 174.600 0.028 0.000 0.970 29 S CA 0.071 58.286 58.200 0.025 0.000 0.912 29 S CB -0.240 62.969 63.200 0.015 0.000 0.790 29 S HN 0.797 nan 8.310 nan 0.000 0.504 30 T N -1.522 113.054 114.554 0.036 0.000 2.716 30 T HA 0.445 4.795 4.350 0.000 0.000 0.286 30 T C -0.074 174.654 174.700 0.045 0.000 1.052 30 T CA -0.797 61.325 62.100 0.037 0.000 1.024 30 T CB 1.243 70.133 68.868 0.036 0.000 1.349 30 T HN -0.036 nan 8.240 nan 0.000 0.525 31 Q N 0.210 120.036 119.800 0.043 0.000 2.320 31 Q HA 0.167 4.507 4.340 0.000 0.000 0.201 31 Q C -0.565 175.467 176.000 0.053 0.000 0.910 31 Q CA -0.209 55.623 55.803 0.048 0.000 0.946 31 Q CB 0.143 28.904 28.738 0.038 0.000 1.062 31 Q HN 0.543 nan 8.270 nan 0.000 0.503 32 D N 1.589 122.022 120.400 0.054 0.000 2.362 32 D HA 0.104 4.745 4.640 0.000 0.000 0.242 32 D C -0.125 176.214 176.300 0.065 0.000 1.132 32 D CA 0.365 54.399 54.000 0.057 0.000 0.907 32 D CB 0.807 41.642 40.800 0.059 0.000 1.195 32 D HN 0.015 nan 8.370 nan 0.000 0.429 33 Q N 0.263 120.099 119.800 0.060 0.000 2.394 33 Q HA 0.683 5.023 4.340 0.000 0.000 0.273 33 Q C -0.677 175.350 176.000 0.045 0.000 1.089 33 Q CA -0.620 55.218 55.803 0.058 0.000 0.812 33 Q CB 2.534 31.307 28.738 0.058 0.000 1.353 33 Q HN 0.335 nan 8.270 nan 0.000 0.438 34 I N 1.232 121.820 120.570 0.030 0.000 2.418 34 I HA 0.312 4.482 4.170 0.000 0.000 0.287 34 I C -0.622 175.481 176.117 -0.023 0.000 1.008 34 I CA -0.537 60.760 61.300 -0.005 0.000 1.104 34 I CB 2.144 40.123 38.000 -0.037 0.000 1.264 34 I HN 0.506 nan 8.210 nan 0.000 0.438 35 T N 7.112 121.650 114.554 -0.026 0.000 2.743 35 T HA 0.521 4.871 4.350 0.000 0.000 0.293 35 T C 0.050 174.715 174.700 -0.059 0.000 0.945 35 T CA -0.178 61.904 62.100 -0.029 0.000 1.030 35 T CB 0.429 69.289 68.868 -0.013 0.000 0.912 35 T HN 0.256 nan 8.240 nan 0.000 0.483 36 I N 4.088 124.618 120.570 -0.066 0.000 2.331 36 I HA 0.299 4.469 4.170 0.000 0.000 0.292 36 I C 1.038 177.118 176.117 -0.060 0.000 0.998 36 I CA -0.639 60.608 61.300 -0.088 0.000 1.267 36 I CB 1.271 39.211 38.000 -0.099 0.000 1.386 36 I HN 0.625 nan 8.210 nan 0.000 0.476 37 T N 2.794 117.312 114.554 -0.059 0.000 2.925 37 T HA 0.474 4.824 4.350 0.000 0.000 0.285 37 T C -0.344 174.333 174.700 -0.039 0.000 1.021 37 T CA -1.100 60.976 62.100 -0.041 0.000 1.042 37 T CB 1.581 70.429 68.868 -0.033 0.000 1.037 37 T HN 0.408 nan 8.240 nan 0.000 0.481 38 K N 2.481 122.864 120.400 -0.029 0.000 2.316 38 K HA 0.293 4.613 4.320 0.000 0.000 0.267 38 K C -0.138 176.451 176.600 -0.018 0.000 1.025 38 K CA -0.719 55.554 56.287 -0.023 0.000 0.896 38 K CB 0.571 33.059 32.500 -0.020 0.000 1.124 38 K HN 0.722 nan 8.250 nan 0.000 0.451 39 N N 1.952 120.642 118.700 -0.017 0.000 2.758 39 N HA -0.193 4.547 4.740 0.000 0.000 0.248 39 N C 0.637 176.140 175.510 -0.011 0.000 1.076 39 N CA 1.338 54.381 53.050 -0.012 0.000 0.696 39 N CB -1.163 37.318 38.487 -0.010 0.000 0.979 39 N HN 1.078 nan 8.380 nan 0.000 0.550 40 G N -2.167 106.625 108.800 -0.014 0.000 2.212 40 G HA2 -0.178 3.782 3.960 0.000 0.000 0.266 40 G HA3 -0.178 3.782 3.960 0.000 0.000 0.266 40 G C 0.269 175.163 174.900 -0.011 0.000 0.978 40 G CA 0.870 45.962 45.100 -0.012 0.000 0.632 40 G HN 1.434 nan 8.290 nan 0.000 0.537 41 A N 1.141 123.954 122.820 -0.012 0.000 2.269 41 A HA 0.708 5.029 4.320 0.000 0.000 0.302 41 A C -1.912 175.663 177.584 -0.014 0.000 1.266 41 A CA -1.235 50.796 52.037 -0.011 0.000 0.894 41 A CB 0.660 19.655 19.000 -0.009 0.000 1.147 41 A HN 0.140 nan 8.150 nan 0.000 0.537 42 P HA 0.191 nan 4.420 nan 0.000 0.263 42 P C 0.501 177.793 177.300 -0.013 0.000 1.195 42 P CA 0.662 63.753 63.100 -0.013 0.000 0.762 42 P CB 1.311 33.007 31.700 -0.006 0.000 0.799 43 A N 3.099 125.907 122.820 -0.020 0.000 2.026 43 A HA 0.652 4.972 4.320 0.000 0.000 0.198 43 A C 0.683 178.256 177.584 -0.019 0.000 1.390 43 A CA 0.984 53.010 52.037 -0.019 0.000 0.915 43 A CB 0.022 19.007 19.000 -0.024 0.000 0.974 43 A HN 0.563 nan 8.150 nan 0.000 0.477 44 A N -1.134 121.670 122.820 -0.025 0.000 2.594 44 A HA 0.652 4.972 4.320 0.000 0.000 0.291 44 A C -1.526 176.043 177.584 -0.024 0.000 1.105 44 A CA -0.368 51.654 52.037 -0.026 0.000 0.694 44 A CB 1.206 20.181 19.000 -0.041 0.000 1.291 44 A HN 0.536 nan 8.150 nan 0.000 0.410 45 V N 1.068 120.972 119.914 -0.015 0.000 2.588 45 V HA 0.550 4.670 4.120 0.000 0.000 0.304 45 V C -1.027 175.058 176.094 -0.015 0.000 1.042 45 V CA -0.454 61.845 62.300 -0.002 0.000 0.877 45 V CB 1.486 33.331 31.823 0.037 0.000 0.996 45 V HN 0.823 nan 8.190 nan 0.000 0.425 46 L N 7.089 128.305 121.223 -0.013 0.000 2.296 46 L HA 0.860 5.200 4.340 0.000 0.000 0.286 46 L C -0.332 176.556 176.870 0.030 0.000 1.023 46 L CA 0.046 54.879 54.840 -0.012 0.000 0.812 46 L CB 1.602 43.653 42.059 -0.014 0.000 1.223 46 L HN 0.610 nan 8.230 nan 0.000 0.421 47 V N 1.697 121.635 119.914 0.040 0.000 3.130 47 V HA 0.927 5.047 4.120 0.000 0.000 0.310 47 V C 0.365 176.507 176.094 0.079 0.000 1.158 47 V CA -0.430 61.923 62.300 0.088 0.000 1.029 47 V CB 1.146 33.068 31.823 0.165 0.000 1.057 47 V HN 0.865 nan 8.190 nan 0.000 0.436 48 G N -0.033 108.823 108.800 0.093 0.000 2.554 48 G HA2 0.467 4.427 3.960 0.000 0.000 0.238 48 G HA3 0.467 4.427 3.960 0.000 0.000 0.238 48 G C 1.047 176.018 174.900 0.118 0.000 1.259 48 G CA 0.076 45.227 45.100 0.084 0.000 0.843 48 G HN 1.706 nan 8.290 nan 0.000 0.582 49 A N 1.302 124.175 122.820 0.089 0.000 1.908 49 A HA -0.118 4.202 4.320 0.000 0.000 0.218 49 A C 2.037 179.720 177.584 0.165 0.000 1.181 49 A CA 2.201 54.309 52.037 0.118 0.000 0.627 49 A CB -0.338 18.702 19.000 0.068 0.000 0.818 49 A HN 0.576 nan 8.150 nan 0.000 0.445 50 D N -0.871 119.598 120.400 0.115 0.000 2.117 50 D HA -0.105 4.535 4.640 0.000 0.000 0.198 50 D C 1.927 178.294 176.300 0.112 0.000 0.982 50 D CA 1.520 55.580 54.000 0.099 0.000 0.828 50 D CB -0.305 40.535 40.800 0.065 0.000 0.967 50 D HN 0.531 nan 8.370 nan 0.000 0.464 51 E N 0.373 120.649 120.200 0.126 0.000 2.077 51 E HA -0.154 4.196 4.350 0.000 0.000 0.193 51 E C 1.897 178.596 176.600 0.165 0.000 0.989 51 E CA 0.881 57.355 56.400 0.124 0.000 0.800 51 E CB -0.381 29.394 29.700 0.125 0.000 0.746 51 E HN 0.433 nan 8.360 nan 0.000 0.452 52 W N 1.031 122.345 121.300 0.024 0.000 2.358 52 W HA -0.169 4.491 4.660 -0.000 0.000 0.303 52 W C 1.452 177.988 176.519 0.028 0.000 1.208 52 W CA 1.516 58.875 57.345 0.024 0.000 1.274 52 W CB 0.037 29.509 29.460 0.020 0.000 1.138 52 W HN 0.092 nan 8.180 nan 0.000 0.515 53 E N 0.261 120.545 120.200 0.140 0.000 2.110 53 E HA -0.160 4.190 4.350 0.000 0.000 0.193 53 E C 2.212 178.791 176.600 -0.035 0.000 0.988 53 E CA 1.440 57.857 56.400 0.027 0.000 0.804 53 E CB -0.694 29.055 29.700 0.081 0.000 0.745 53 E HN 0.163 nan 8.360 nan 0.000 0.458 54 S N 1.268 116.965 115.700 -0.005 0.000 2.359 54 S HA -0.126 4.344 4.470 0.000 0.000 0.224 54 S C 1.981 176.548 174.600 -0.056 0.000 1.035 54 S CA 0.712 58.907 58.200 -0.008 0.000 1.018 54 S CB -0.310 62.898 63.200 0.013 0.000 0.876 54 S HN 0.250 nan 8.310 nan 0.000 0.448 55 L N 1.489 122.632 121.223 -0.134 0.000 1.989 55 L HA -0.205 4.135 4.340 0.000 0.000 0.211 55 L C 2.605 179.320 176.870 -0.258 0.000 1.071 55 L CA 1.533 56.239 54.840 -0.223 0.000 0.749 55 L CB -0.451 41.373 42.059 -0.392 0.000 0.890 55 L HN 0.322 nan 8.230 nan 0.000 0.431 56 Q N -0.229 119.350 119.800 -0.368 0.000 2.135 56 Q HA -0.214 4.126 4.340 0.000 0.000 0.204 56 Q C 2.032 177.988 176.000 -0.075 0.000 0.981 56 Q CA 1.363 57.006 55.803 -0.267 0.000 0.856 56 Q CB -0.284 28.293 28.738 -0.269 0.000 0.902 56 Q HN 0.565 nan 8.270 nan 0.000 0.425 57 E N -0.161 120.026 120.200 -0.022 0.000 2.152 57 E HA -0.056 4.294 4.350 0.000 0.000 0.192 57 E C 1.940 178.668 176.600 0.214 0.000 0.983 57 E CA 0.868 57.325 56.400 0.095 0.000 0.818 57 E CB -0.086 29.678 29.700 0.106 0.000 0.758 57 E HN 0.349 nan 8.360 nan 0.000 0.467 58 T N 1.742 116.365 114.554 0.116 0.000 2.821 58 T HA -0.047 4.303 4.350 0.000 0.000 0.267 58 T C 2.112 176.884 174.700 0.120 0.000 1.046 58 T CA 0.593 62.774 62.100 0.136 0.000 1.139 58 T CB -0.131 68.765 68.868 0.046 0.000 0.871 58 T HN 0.088 nan 8.240 nan 0.000 0.454 59 L N -0.272 120.972 121.223 0.036 0.000 2.083 59 L HA -0.079 4.261 4.340 0.000 0.000 0.209 59 L C 2.337 179.207 176.870 0.001 0.000 1.083 59 L CA 1.405 56.243 54.840 -0.003 0.000 0.752 59 L CB -0.505 41.518 42.059 -0.060 0.000 0.899 59 L HN 0.304 nan 8.230 nan 0.000 0.433 60 Y N -0.452 119.791 120.300 -0.096 0.000 2.114 60 Y HA -0.297 4.253 4.550 0.000 0.000 0.284 60 Y C 2.181 177.928 175.900 -0.255 0.000 1.143 60 Y CA 1.720 59.687 58.100 -0.221 0.000 1.135 60 Y CB -0.418 37.841 38.460 -0.335 0.000 0.980 60 Y HN 0.049 nan 8.280 nan 0.000 0.499 61 W N 0.250 121.648 121.300 0.164 0.000 2.388 61 W HA -0.128 4.532 4.660 0.000 0.000 0.294 61 W C 2.132 178.626 176.519 -0.040 0.000 1.212 61 W CA 1.049 58.440 57.345 0.076 0.000 1.271 61 W CB -0.366 29.164 29.460 0.117 0.000 1.126 61 W HN 0.053 nan 8.180 nan 0.000 0.535 62 L N 0.002 121.314 121.223 0.150 0.000 2.362 62 L HA -0.088 4.252 4.340 0.000 0.000 0.219 62 L C 2.455 179.310 176.870 -0.025 0.000 1.134 62 L CA 0.794 55.669 54.840 0.059 0.000 0.807 62 L CB -0.878 41.205 42.059 0.039 0.000 0.927 62 L HN -0.014 nan 8.230 nan 0.000 0.447 63 A N -1.177 121.573 122.820 -0.117 0.000 2.168 63 A HA -0.062 4.258 4.320 0.000 0.000 0.215 63 A C 0.891 178.370 177.584 -0.176 0.000 1.152 63 A CA 0.513 52.444 52.037 -0.177 0.000 0.716 63 A CB -0.168 18.664 19.000 -0.280 0.000 0.794 63 A HN 0.284 nan 8.150 nan 0.000 0.465 64 Q N 0.849 120.566 119.800 -0.138 0.000 2.307 64 Q HA 0.305 4.645 4.340 0.000 0.000 0.259 64 Q C -2.649 173.346 176.000 -0.009 0.000 0.998 64 Q CA -2.383 53.378 55.803 -0.071 0.000 0.923 64 Q CB 0.020 28.771 28.738 0.022 0.000 1.196 64 Q HN 0.206 nan 8.270 nan 0.000 0.416 65 P HA 0.052 nan 4.420 nan 0.000 0.264 65 P C 0.641 177.950 177.300 0.015 0.000 1.193 65 P CA 0.594 63.691 63.100 -0.006 0.000 0.763 65 P CB 0.511 32.203 31.700 -0.013 0.000 0.810 66 G N 2.863 111.674 108.800 0.017 0.000 2.147 66 G HA2 -0.329 3.631 3.960 0.000 0.000 0.244 66 G HA3 -0.329 3.631 3.960 0.000 0.000 0.244 66 G C 0.755 175.678 174.900 0.037 0.000 1.005 66 G CA 0.197 45.311 45.100 0.024 0.000 0.713 66 G HN 0.548 nan 8.290 nan 0.000 0.515 67 I N 0.384 120.985 120.570 0.052 0.000 2.179 67 I HA -0.046 4.124 4.170 0.000 0.000 0.242 67 I C 2.594 178.735 176.117 0.040 0.000 1.088 67 I CA 2.317 63.662 61.300 0.076 0.000 1.357 67 I CB -0.287 37.789 38.000 0.125 0.000 1.051 67 I HN 0.360 nan 8.210 nan 0.000 0.409 68 R N 0.064 120.580 120.500 0.027 0.000 2.115 68 R HA -0.151 4.189 4.340 0.000 0.000 0.230 68 R C 2.048 178.352 176.300 0.006 0.000 1.111 68 R CA 1.540 57.646 56.100 0.010 0.000 0.976 68 R CB -0.333 29.972 30.300 0.009 0.000 0.870 68 R HN 0.411 nan 8.270 nan 0.000 0.445 69 E N 0.287 120.494 120.200 0.012 0.000 2.106 69 E HA -0.145 4.205 4.350 0.000 0.000 0.192 69 E C 2.056 178.662 176.600 0.011 0.000 0.984 69 E CA 1.670 58.077 56.400 0.010 0.000 0.806 69 E CB -0.083 29.624 29.700 0.012 0.000 0.750 69 E HN 0.302 nan 8.360 nan 0.000 0.458 70 S N 0.213 115.923 115.700 0.017 0.000 2.406 70 S HA -0.087 4.384 4.470 0.000 0.000 0.228 70 S C 2.066 176.666 174.600 -0.001 0.000 1.020 70 S CA 0.586 58.796 58.200 0.017 0.000 0.965 70 S CB -0.406 62.815 63.200 0.034 0.000 0.798 70 S HN 0.180 nan 8.310 nan 0.000 0.488 71 I N 2.429 122.991 120.570 -0.014 0.000 2.226 71 I HA -0.132 4.038 4.170 0.000 0.000 0.245 71 I C 3.078 179.181 176.117 -0.023 0.000 1.100 71 I CA 1.137 62.416 61.300 -0.036 0.000 1.374 71 I CB -0.637 37.332 38.000 -0.052 0.000 1.057 71 I HN 0.431 nan 8.210 nan 0.000 0.413 72 A N 0.225 123.037 122.820 -0.012 0.000 1.908 72 A HA -0.286 4.034 4.320 0.000 0.000 0.218 72 A C 2.336 179.917 177.584 -0.004 0.000 1.181 72 A CA 2.089 54.121 52.037 -0.008 0.000 0.627 72 A CB -0.664 18.334 19.000 -0.003 0.000 0.818 72 A HN 0.525 nan 8.150 nan 0.000 0.445 73 E N -0.230 119.971 120.200 0.002 0.000 2.072 73 E HA -0.096 4.254 4.350 0.000 0.000 0.191 73 E C 2.132 178.737 176.600 0.008 0.000 0.985 73 E CA 0.989 57.394 56.400 0.008 0.000 0.801 73 E CB -0.256 29.453 29.700 0.016 0.000 0.750 73 E HN 0.531 nan 8.360 nan 0.000 0.452 74 A N 1.309 124.130 122.820 0.002 0.000 1.902 74 A HA -0.201 4.119 4.320 0.000 0.000 0.217 74 A C 1.841 179.421 177.584 -0.007 0.000 1.181 74 A CA 1.780 53.817 52.037 -0.000 0.000 0.623 74 A CB -0.530 18.460 19.000 -0.018 0.000 0.818 74 A HN 0.273 nan 8.150 nan 0.000 0.443 75 D N 0.160 120.551 120.400 -0.015 0.000 2.149 75 D HA -0.083 4.557 4.640 0.000 0.000 0.198 75 D C 2.201 178.495 176.300 -0.011 0.000 0.990 75 D CA 1.511 55.501 54.000 -0.016 0.000 0.839 75 D CB -0.391 40.398 40.800 -0.020 0.000 0.948 75 D HN 0.432 nan 8.370 nan 0.000 0.460 76 A N 1.198 124.014 122.820 -0.006 0.000 1.898 76 A HA -0.188 4.132 4.320 0.000 0.000 0.216 76 A C 1.819 179.401 177.584 -0.004 0.000 1.181 76 A CA 1.624 53.659 52.037 -0.004 0.000 0.620 76 A CB -0.377 18.623 19.000 -0.000 0.000 0.819 76 A HN 0.028 nan 8.150 nan 0.000 0.442 77 D N 0.386 120.788 120.400 0.002 0.000 2.126 77 D HA -0.200 4.440 4.640 0.000 0.000 0.190 77 D C 1.850 178.143 176.300 -0.013 0.000 1.001 77 D CA 1.623 55.625 54.000 0.003 0.000 0.841 77 D CB -0.495 40.320 40.800 0.025 0.000 0.949 77 D HN 0.541 nan 8.370 nan 0.000 0.446 78 I N 1.195 121.759 120.570 -0.011 0.000 2.118 78 I HA -0.305 3.865 4.170 0.000 0.000 0.241 78 I C 2.506 178.610 176.117 -0.022 0.000 1.070 78 I CA 1.413 62.702 61.300 -0.018 0.000 1.327 78 I CB -0.352 37.638 38.000 -0.017 0.000 1.034 78 I HN -0.056 nan 8.210 nan 0.000 0.405 79 A N -0.411 122.399 122.820 -0.018 0.000 2.019 79 A HA -0.146 4.174 4.320 0.000 0.000 0.219 79 A C 2.305 179.877 177.584 -0.020 0.000 1.164 79 A CA 1.952 53.978 52.037 -0.017 0.000 0.644 79 A CB -0.450 18.542 19.000 -0.014 0.000 0.805 79 A HN 0.419 nan 8.150 nan 0.000 0.449 80 S N -1.790 113.897 115.700 -0.022 0.000 2.556 80 S HA 0.370 4.840 4.470 0.000 0.000 0.216 80 S C 1.349 175.925 174.600 -0.040 0.000 0.970 80 S CA 0.610 58.795 58.200 -0.025 0.000 0.912 80 S CB 0.174 63.363 63.200 -0.019 0.000 0.790 80 S HN 1.540 nan 8.310 nan 0.000 0.504 81 G N 2.507 111.278 108.800 -0.049 0.000 2.168 81 G HA2 -0.303 3.657 3.960 0.000 0.000 0.257 81 G HA3 -0.303 3.657 3.960 0.000 0.000 0.257 81 G C 0.208 175.035 174.900 -0.121 0.000 0.997 81 G CA -0.154 44.901 45.100 -0.075 0.000 0.708 81 G HN 0.498 nan 8.290 nan 0.000 0.520 82 R N 1.397 121.834 120.500 -0.104 0.000 4.792 82 R HA 0.315 4.655 4.340 0.000 0.000 0.205 82 R C 0.824 177.011 176.300 -0.187 0.000 1.875 82 R CA 0.790 56.799 56.100 -0.153 0.000 1.588 82 R CB -0.302 29.974 30.300 -0.040 0.000 1.401 82 R HN 0.520 nan 8.270 nan 0.000 0.834 83 T N -2.873 111.516 114.554 -0.276 0.000 2.924 83 T HA 0.500 4.850 4.350 0.000 0.000 0.291 83 T C -0.653 173.815 174.700 -0.387 0.000 1.045 83 T CA -0.726 61.266 62.100 -0.181 0.000 1.015 83 T CB 1.449 70.287 68.868 -0.051 0.000 1.103 83 T HN 0.146 nan 8.240 nan 0.000 0.496 84 Y N -0.381 119.935 120.300 0.028 0.000 2.391 84 Y HA 0.649 5.199 4.550 0.000 0.000 0.341 84 Y C 0.857 176.777 175.900 0.035 0.000 0.965 84 Y CA -0.885 57.239 58.100 0.039 0.000 1.067 84 Y CB 2.279 40.779 38.460 0.067 0.000 1.199 84 Y HN 1.148 nan 8.280 nan 0.000 0.450 85 G N 0.688 109.582 108.800 0.157 0.000 2.535 85 G HA2 0.158 4.118 3.960 0.000 0.000 0.303 85 G HA3 0.158 4.118 3.960 0.000 0.000 0.303 85 G C 0.547 175.513 174.900 0.110 0.000 1.237 85 G CA -0.459 44.701 45.100 0.101 0.000 0.986 85 G HN 0.784 nan 8.290 nan 0.000 0.494 86 E N -0.768 119.477 120.200 0.075 0.000 2.085 86 E HA -0.183 4.167 4.350 0.000 0.000 0.194 86 E C 1.529 178.174 176.600 0.075 0.000 0.994 86 E CA 1.667 58.108 56.400 0.069 0.000 0.801 86 E CB 0.024 29.752 29.700 0.046 0.000 0.743 86 E HN 0.480 nan 8.360 nan 0.000 0.453 87 D N 0.180 120.620 120.400 0.065 0.000 2.117 87 D HA -0.188 4.452 4.640 0.000 0.000 0.197 87 D C 1.851 178.195 176.300 0.073 0.000 0.987 87 D CA 1.125 55.160 54.000 0.058 0.000 0.829 87 D CB -0.222 40.605 40.800 0.044 0.000 0.961 87 D HN 0.374 nan 8.370 nan 0.000 0.460 88 E N 0.105 120.364 120.200 0.098 0.000 2.106 88 E HA -0.127 4.223 4.350 0.000 0.000 0.192 88 E C 2.120 178.800 176.600 0.135 0.000 0.984 88 E CA 0.475 56.948 56.400 0.122 0.000 0.806 88 E CB 0.178 29.993 29.700 0.191 0.000 0.750 88 E HN 0.053 nan 8.360 nan 0.000 0.458 89 I N 1.005 121.678 120.570 0.172 0.000 2.233 89 I HA -0.179 3.991 4.170 0.000 0.000 0.243 89 I C 2.401 178.666 176.117 0.246 0.000 1.093 89 I CA 1.242 62.685 61.300 0.239 0.000 1.380 89 I CB -0.977 37.134 38.000 0.185 0.000 1.067 89 I HN 0.152 nan 8.210 nan 0.000 0.413 90 R N 0.654 121.243 120.500 0.147 0.000 2.096 90 R HA -0.113 4.227 4.340 0.000 0.000 0.235 90 R C 2.355 178.711 176.300 0.093 0.000 1.127 90 R CA 1.437 57.608 56.100 0.118 0.000 0.968 90 R CB -0.330 30.015 30.300 0.075 0.000 0.861 90 R HN 0.353 nan 8.270 nan 0.000 0.440 91 A N 1.309 124.166 122.820 0.063 0.000 1.845 91 A HA -0.245 4.075 4.320 0.000 0.000 0.215 91 A C 2.071 179.634 177.584 -0.035 0.000 1.195 91 A CA 1.632 53.679 52.037 0.018 0.000 0.616 91 A CB -0.550 18.457 19.000 0.012 0.000 0.832 91 A HN 0.428 nan 8.150 nan 0.000 0.443 92 E N -1.365 118.778 120.200 -0.095 0.000 2.085 92 E HA -0.187 4.163 4.350 0.000 0.000 0.194 92 E C 1.214 177.534 176.600 -0.467 0.000 0.994 92 E CA 1.422 57.614 56.400 -0.346 0.000 0.801 92 E CB -0.194 29.168 29.700 -0.563 0.000 0.743 92 E HN 0.612 nan 8.360 nan 0.000 0.453 93 F N -0.496 119.441 119.950 -0.023 0.000 2.727 93 F HA 0.325 4.853 4.527 0.001 0.000 0.302 93 F C 1.286 177.080 175.800 -0.011 0.000 1.097 93 F CA 0.489 58.477 58.000 -0.021 0.000 1.330 93 F CB 0.998 39.982 39.000 -0.027 0.000 1.084 93 F HN 0.151 nan 8.300 nan 0.000 0.578 94 G N 1.142 110.002 108.800 0.099 0.000 2.272 94 G HA2 -0.225 3.735 3.960 0.000 0.000 0.280 94 G HA3 -0.225 3.735 3.960 0.000 0.000 0.280 94 G C -0.291 174.653 174.900 0.074 0.000 1.067 94 G CA 0.219 45.356 45.100 0.061 0.000 0.902 94 G HN 0.182 nan 8.290 nan 0.000 0.500 95 V N 1.942 121.909 119.914 0.089 0.000 2.235 95 V HA 0.350 4.470 4.120 0.000 0.000 0.266 95 V C -1.313 174.811 176.094 0.050 0.000 1.055 95 V CA -1.348 60.991 62.300 0.066 0.000 0.844 95 V CB 1.215 33.079 31.823 0.069 0.000 1.097 95 V HN 0.351 nan 8.190 nan 0.000 0.453 96 P HA 0.296 nan 4.420 nan 0.000 0.274 96 P C 0.019 177.334 177.300 0.025 0.000 1.231 96 P CA -0.537 62.581 63.100 0.030 0.000 0.790 96 P CB 1.046 32.760 31.700 0.024 0.000 0.951 97 R N 1.738 122.252 120.500 0.023 0.000 2.697 97 R HA 0.130 4.470 4.340 0.000 0.000 0.265 97 R C 0.666 176.975 176.300 0.015 0.000 1.009 97 R CA 0.621 56.732 56.100 0.019 0.000 1.099 97 R CB -0.043 30.268 30.300 0.017 0.000 0.965 97 R HN 0.570 nan 8.270 nan 0.000 0.428 98 R N 0.000 120.508 120.500 0.013 0.000 2.786 98 R HA 0.000 4.340 4.340 0.000 0.000 0.208 98 R CA 0.000 56.106 56.100 0.010 0.000 0.921 98 R CB 0.000 30.306 30.300 0.009 0.000 0.687 98 R HN 0.000 nan 8.270 nan 0.000 0.535