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 1gqm_1_A DATA FIRST_RESID 1 DATA SEQUENCE TKLEEHLEGI VNIFHQYSVR KGHFDTLSKG ELKQLLTKEL ANTIKNIKDK DATA SEQUENCE AVIDEIFQGL DANQDEQVDF QEFISLVAIA LKAAHYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.679 174.700 -0.036 0.000 1.109 1 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 1 T CB 0.000 68.870 68.868 0.004 0.000 0.612 2 K N -0.332 120.048 120.400 -0.034 0.000 2.001 2 K HA 0.159 4.499 4.320 0.033 0.000 0.208 2 K C 2.157 178.725 176.600 -0.055 0.000 1.048 2 K CA 1.129 57.361 56.287 -0.092 0.000 0.932 2 K CB -0.401 32.079 32.500 -0.033 0.000 0.715 2 K HN 0.455 nan 8.250 nan 0.000 0.437 3 L N 1.518 122.777 121.223 0.060 0.000 2.013 3 L HA -0.284 4.076 4.340 0.033 0.000 0.212 3 L C 2.085 179.007 176.870 0.086 0.000 1.073 3 L CA 1.769 56.683 54.840 0.123 0.000 0.753 3 L CB -0.235 41.880 42.059 0.092 0.000 0.890 3 L HN 0.309 nan 8.230 nan 0.000 0.432 4 E N -0.484 119.738 120.200 0.036 0.000 2.110 4 E HA -0.253 4.117 4.350 0.033 0.000 0.193 4 E C 2.013 178.622 176.600 0.015 0.000 0.988 4 E CA 1.335 57.753 56.400 0.030 0.000 0.804 4 E CB 0.058 29.768 29.700 0.017 0.000 0.745 4 E HN 0.545 nan 8.360 nan 0.000 0.458 5 E N -0.301 119.869 120.200 -0.049 0.000 2.051 5 E HA -0.189 4.181 4.350 0.033 0.000 0.192 5 E C 2.068 178.641 176.600 -0.045 0.000 0.991 5 E CA 0.862 57.208 56.400 -0.090 0.000 0.799 5 E CB -0.048 29.531 29.700 -0.202 0.000 0.748 5 E HN 0.373 nan 8.360 nan 0.000 0.449 6 H N 0.581 119.682 119.070 0.050 0.000 2.352 6 H HA -0.111 4.467 4.556 0.036 0.000 0.299 6 H C 2.347 177.720 175.328 0.076 0.000 1.097 6 H CA 1.002 57.087 56.048 0.061 0.000 1.311 6 H CB -0.314 29.482 29.762 0.057 0.000 1.377 6 H HN 0.158 nan 8.280 nan 0.000 0.504 7 L N 0.396 121.733 121.223 0.189 0.000 1.994 7 L HA -0.165 4.195 4.340 0.033 0.000 0.208 7 L C 2.610 179.563 176.870 0.138 0.000 1.071 7 L CA 1.355 56.287 54.840 0.154 0.000 0.745 7 L CB -0.424 41.706 42.059 0.119 0.000 0.892 7 L HN 0.250 nan 8.230 nan 0.000 0.431 8 E N 0.014 120.271 120.200 0.096 0.000 2.153 8 E HA -0.186 4.184 4.350 0.033 0.000 0.194 8 E C 2.111 178.769 176.600 0.096 0.000 0.988 8 E CA 0.917 57.361 56.400 0.074 0.000 0.811 8 E CB -0.113 29.612 29.700 0.042 0.000 0.746 8 E HN 0.540 nan 8.360 nan 0.000 0.466 9 G N 1.452 110.321 108.800 0.115 0.000 2.491 9 G HA2 -0.283 3.697 3.960 0.033 0.000 0.218 9 G HA3 -0.283 3.697 3.960 0.033 0.000 0.218 9 G C 1.561 176.566 174.900 0.174 0.000 1.180 9 G CA 0.962 46.146 45.100 0.139 0.000 0.774 9 G HN 0.211 nan 8.290 nan 0.000 0.562 10 I N 0.179 120.874 120.570 0.210 0.000 2.226 10 I HA -0.169 4.021 4.170 0.033 0.000 0.245 10 I C 2.812 179.116 176.117 0.312 0.000 1.100 10 I CA 0.483 61.950 61.300 0.279 0.000 1.374 10 I CB -0.246 37.925 38.000 0.284 0.000 1.057 10 I HN 0.047 nan 8.210 nan 0.000 0.413 11 V N 0.986 121.034 119.914 0.224 0.000 2.295 11 V HA -0.302 3.838 4.120 0.033 0.000 0.246 11 V C 2.216 178.349 176.094 0.065 0.000 1.049 11 V CA 2.040 64.383 62.300 0.070 0.000 1.024 11 V CB -0.799 30.948 31.823 -0.128 0.000 0.648 11 V HN 0.440 nan 8.190 nan 0.000 0.447 12 N N 0.093 118.857 118.700 0.105 0.000 2.037 12 N HA -0.184 4.576 4.740 0.033 0.000 0.196 12 N C 1.638 177.222 175.510 0.123 0.000 1.034 12 N CA 1.849 54.968 53.050 0.116 0.000 0.861 12 N CB -0.477 38.066 38.487 0.093 0.000 1.039 12 N HN 0.439 nan 8.380 nan 0.000 0.427 13 I N -0.064 120.609 120.570 0.172 0.000 2.208 13 I HA -0.268 3.922 4.170 0.033 0.000 0.245 13 I C 2.005 178.257 176.117 0.225 0.000 1.097 13 I CA 0.745 62.175 61.300 0.217 0.000 1.363 13 I CB -0.269 37.907 38.000 0.293 0.000 1.051 13 I HN 0.060 nan 8.210 nan 0.000 0.413 14 F N 1.367 121.310 119.950 -0.011 0.000 2.065 14 F HA -0.345 4.200 4.527 0.031 0.000 0.298 14 F C 2.531 178.259 175.800 -0.119 0.000 1.112 14 F CA 2.214 60.058 58.000 -0.259 0.000 1.212 14 F CB -0.742 38.013 39.000 -0.408 0.000 0.975 14 F HN 0.138 nan 8.300 nan 0.000 0.476 15 H N -1.051 117.977 119.070 -0.069 0.000 2.423 15 H HA -0.159 4.418 4.556 0.035 0.000 0.297 15 H C 2.251 177.428 175.328 -0.253 0.000 1.075 15 H CA 1.088 57.003 56.048 -0.221 0.000 1.342 15 H CB -0.224 29.510 29.762 -0.047 0.000 1.395 15 H HN 0.467 nan 8.280 nan 0.000 0.530 16 Q N 0.280 120.028 119.800 -0.087 0.000 2.234 16 Q HA -0.204 4.156 4.340 0.033 0.000 0.206 16 Q C 0.850 176.599 176.000 -0.419 0.000 0.980 16 Q CA 1.553 57.200 55.803 -0.259 0.000 0.869 16 Q CB 0.107 28.669 28.738 -0.293 0.000 0.912 16 Q HN 0.608 nan 8.270 nan 0.000 0.436 17 Y N -0.764 119.429 120.300 -0.179 0.000 2.507 17 Y HA 0.080 4.653 4.550 0.038 0.000 0.263 17 Y C 2.596 178.365 175.900 -0.218 0.000 1.093 17 Y CA 0.689 58.689 58.100 -0.167 0.000 1.285 17 Y CB 0.466 38.849 38.460 -0.129 0.000 1.115 17 Y HN 0.242 nan 8.280 nan 0.000 0.533 18 S N -0.496 115.057 115.700 -0.246 0.000 2.436 18 S HA -0.109 4.381 4.470 0.033 0.000 0.228 18 S C 1.888 176.452 174.600 -0.059 0.000 1.014 18 S CA 0.832 58.893 58.200 -0.231 0.000 0.950 18 S CB -1.035 61.866 63.200 -0.499 0.000 0.784 18 S HN 0.296 nan 8.310 nan 0.000 0.504 19 V N -0.171 119.673 119.914 -0.118 0.000 3.380 19 V HA 0.206 4.345 4.120 0.033 0.000 0.268 19 V C 2.109 178.159 176.094 -0.074 0.000 1.168 19 V CA 0.642 62.845 62.300 -0.162 0.000 1.156 19 V CB -0.953 30.591 31.823 -0.464 0.000 0.785 19 V HN 0.251 nan 8.190 nan 0.000 0.487 20 R N 2.030 122.504 120.500 -0.044 0.000 2.075 20 R HA 0.103 4.463 4.340 0.033 0.000 0.232 20 R C 0.838 177.162 176.300 0.040 0.000 1.126 20 R CA 1.678 57.768 56.100 -0.015 0.000 0.963 20 R CB -0.062 30.231 30.300 -0.011 0.000 0.858 20 R HN 0.799 nan 8.270 nan 0.000 0.435 21 K N -1.441 118.995 120.400 0.060 0.000 2.536 21 K HA 0.545 4.885 4.320 0.033 0.000 0.269 21 K C -0.039 176.585 176.600 0.040 0.000 0.965 21 K CA -0.545 55.773 56.287 0.052 0.000 0.860 21 K CB 1.879 34.389 32.500 0.017 0.000 1.423 21 K HN 0.098 nan 8.250 nan 0.000 0.438 22 G N 0.925 109.703 108.800 -0.036 0.000 2.564 22 G HA2 -0.262 3.718 3.960 0.033 0.000 0.273 22 G HA3 -0.262 3.718 3.960 0.033 0.000 0.273 22 G C -0.462 174.344 174.900 -0.156 0.000 1.242 22 G CA 0.052 45.037 45.100 -0.191 0.000 0.951 22 G HN 0.884 nan 8.290 nan 0.000 0.564 23 H N 0.156 119.248 119.070 0.036 0.000 2.972 23 H HA 0.160 4.735 4.556 0.033 0.000 0.343 23 H C 1.214 176.641 175.328 0.165 0.000 1.054 23 H CA 0.420 56.483 56.048 0.025 0.000 1.412 23 H CB 0.265 30.056 29.762 0.049 0.000 1.385 23 H HN 0.321 nan 8.280 nan 0.000 0.600 24 F N 1.400 121.415 119.950 0.108 0.000 2.367 24 F HA -0.098 4.449 4.527 0.033 0.000 0.298 24 F C 1.731 177.571 175.800 0.066 0.000 1.094 24 F CA 0.940 58.960 58.000 0.033 0.000 1.409 24 F CB -0.533 38.459 39.000 -0.012 0.000 1.064 24 F HN 0.579 nan 8.300 nan 0.000 0.528 25 D N -1.505 119.097 120.400 0.337 0.000 2.340 25 D HA 0.040 4.700 4.640 0.033 0.000 0.220 25 D C 0.559 177.106 176.300 0.412 0.000 1.039 25 D CA 0.524 54.733 54.000 0.349 0.000 0.866 25 D CB -0.459 40.498 40.800 0.260 0.000 0.913 25 D HN 0.229 nan 8.370 nan 0.000 0.523 26 T N -2.727 112.011 114.554 0.308 0.000 2.865 26 T HA 0.621 4.991 4.350 0.033 0.000 0.294 26 T C -0.740 174.061 174.700 0.168 0.000 1.119 26 T CA -1.106 61.180 62.100 0.309 0.000 1.007 26 T CB 1.535 70.575 68.868 0.286 0.000 1.225 26 T HN -0.013 nan 8.240 nan 0.000 0.515 27 L N 2.495 123.830 121.223 0.187 0.000 2.296 27 L HA 0.582 4.942 4.340 0.033 0.000 0.286 27 L C 0.847 177.850 176.870 0.221 0.000 1.023 27 L CA -0.802 54.119 54.840 0.136 0.000 0.812 27 L CB 1.862 44.008 42.059 0.147 0.000 1.223 27 L HN 1.004 nan 8.230 nan 0.000 0.421 28 S N 1.690 117.483 115.700 0.156 0.000 2.655 28 S HA 0.240 4.730 4.470 0.033 0.000 0.265 28 S C 0.986 175.624 174.600 0.063 0.000 1.240 28 S CA -0.632 57.649 58.200 0.136 0.000 0.986 28 S CB 1.460 64.693 63.200 0.054 0.000 0.985 28 S HN 0.663 nan 8.310 nan 0.000 0.562 29 K N 0.864 121.154 120.400 -0.184 0.000 2.034 29 K HA -0.124 4.216 4.320 0.033 0.000 0.214 29 K C 2.180 178.648 176.600 -0.220 0.000 1.051 29 K CA 1.894 57.836 56.287 -0.575 0.000 0.931 29 K CB -1.230 30.781 32.500 -0.815 0.000 0.715 29 K HN 0.814 nan 8.250 nan 0.000 0.446 30 G N 0.336 109.059 108.800 -0.129 0.000 2.421 30 G HA2 -0.271 3.709 3.960 0.033 0.000 0.216 30 G HA3 -0.271 3.709 3.960 0.033 0.000 0.216 30 G C 1.187 176.078 174.900 -0.014 0.000 1.171 30 G CA 1.021 46.083 45.100 -0.063 0.000 0.775 30 G HN 0.419 nan 8.290 nan 0.000 0.543 31 E N -0.451 119.760 120.200 0.018 0.000 2.085 31 E HA -0.114 4.256 4.350 0.033 0.000 0.194 31 E C 2.367 178.986 176.600 0.031 0.000 0.994 31 E CA 0.782 57.217 56.400 0.058 0.000 0.801 31 E CB -0.159 29.582 29.700 0.068 0.000 0.743 31 E HN 0.341 nan 8.360 nan 0.000 0.453 32 L N 1.572 122.825 121.223 0.051 0.000 2.093 32 L HA -0.161 4.199 4.340 0.033 0.000 0.208 32 L C 2.171 179.047 176.870 0.011 0.000 1.085 32 L CA 1.779 56.667 54.840 0.079 0.000 0.755 32 L CB -0.280 41.917 42.059 0.230 0.000 0.904 32 L HN -0.080 nan 8.230 nan 0.000 0.435 33 K N -0.915 119.478 120.400 -0.013 0.000 2.026 33 K HA -0.219 4.121 4.320 0.033 0.000 0.208 33 K C 2.018 178.585 176.600 -0.055 0.000 1.048 33 K CA 1.708 57.979 56.287 -0.027 0.000 0.929 33 K CB -0.212 32.266 32.500 -0.037 0.000 0.713 33 K HN 0.486 nan 8.250 nan 0.000 0.439 34 Q N 0.856 120.622 119.800 -0.056 0.000 2.045 34 Q HA -0.209 4.151 4.340 0.033 0.000 0.206 34 Q C 2.330 178.167 176.000 -0.273 0.000 0.991 34 Q CA 2.109 57.874 55.803 -0.062 0.000 0.851 34 Q CB -0.290 28.493 28.738 0.075 0.000 0.911 34 Q HN 0.441 nan 8.270 nan 0.000 0.418 35 L N 0.393 121.274 121.223 -0.569 0.000 2.046 35 L HA -0.212 4.148 4.340 0.033 0.000 0.208 35 L C 2.123 178.802 176.870 -0.318 0.000 1.077 35 L CA 1.116 55.418 54.840 -0.898 0.000 0.747 35 L CB -0.172 41.413 42.059 -0.790 0.000 0.896 35 L HN 0.236 nan 8.230 nan 0.000 0.432 36 L N -0.098 121.038 121.223 -0.146 0.000 1.970 36 L HA -0.258 4.102 4.340 0.033 0.000 0.212 36 L C 2.843 179.684 176.870 -0.049 0.000 1.071 36 L CA 2.316 57.124 54.840 -0.053 0.000 0.751 36 L CB -1.170 40.884 42.059 -0.009 0.000 0.889 36 L HN 0.519 nan 8.230 nan 0.000 0.432 37 T N -2.194 112.332 114.554 -0.047 0.000 2.881 37 T HA -0.247 4.123 4.350 0.033 0.000 0.270 37 T C 1.754 176.449 174.700 -0.007 0.000 1.068 37 T CA 1.515 63.604 62.100 -0.019 0.000 1.131 37 T CB -0.158 68.704 68.868 -0.010 0.000 0.871 37 T HN 0.334 nan 8.240 nan 0.000 0.479 38 K N -0.355 120.037 120.400 -0.015 0.000 2.360 38 K HA 0.132 4.472 4.320 0.033 0.000 0.196 38 K C 1.466 178.091 176.600 0.043 0.000 1.049 38 K CA 0.109 56.414 56.287 0.030 0.000 1.049 38 K CB 0.458 33.004 32.500 0.077 0.000 0.881 38 K HN 0.182 nan 8.250 nan 0.000 0.542 39 E N 0.185 120.390 120.200 0.009 0.000 2.372 39 E HA 0.064 4.434 4.350 0.033 0.000 0.201 39 E C 0.585 177.208 176.600 0.039 0.000 0.938 39 E CA 0.260 56.688 56.400 0.048 0.000 0.944 39 E CB 0.607 30.337 29.700 0.050 0.000 0.937 39 E HN 0.116 nan 8.360 nan 0.000 0.495 40 L N 0.326 121.558 121.223 0.015 0.000 3.066 40 L HA 0.349 4.709 4.340 0.033 0.000 0.265 40 L C 1.431 178.308 176.870 0.012 0.000 1.232 40 L CA -0.081 54.767 54.840 0.014 0.000 1.031 40 L CB -0.090 41.970 42.059 0.002 0.000 1.379 40 L HN -0.080 nan 8.230 nan 0.000 0.563 41 A N -0.188 122.641 122.820 0.016 0.000 2.019 41 A HA -0.117 4.223 4.320 0.033 0.000 0.219 41 A C 1.525 179.119 177.584 0.017 0.000 1.164 41 A CA 1.445 53.491 52.037 0.015 0.000 0.644 41 A CB -0.278 18.733 19.000 0.017 0.000 0.805 41 A HN 0.535 nan 8.150 nan 0.000 0.449 42 N N -0.916 117.797 118.700 0.021 0.000 2.320 42 N HA 0.079 4.839 4.740 0.033 0.000 0.237 42 N C 0.146 175.674 175.510 0.031 0.000 1.129 42 N CA 0.621 53.685 53.050 0.024 0.000 0.854 42 N CB 0.789 39.289 38.487 0.021 0.000 1.083 42 N HN 0.414 nan 8.380 nan 0.000 0.504 43 T N -0.226 114.343 114.554 0.026 0.000 3.125 43 T HA 0.328 4.698 4.350 0.033 0.000 0.252 43 T C 0.748 175.457 174.700 0.015 0.000 0.981 43 T CA 0.221 62.337 62.100 0.028 0.000 1.069 43 T CB 1.058 69.938 68.868 0.020 0.000 1.091 43 T HN -0.013 nan 8.240 nan 0.000 0.460 44 I N 2.685 123.257 120.570 0.004 0.000 2.336 44 I HA 0.304 4.494 4.170 0.033 0.000 0.292 44 I C 0.090 176.208 176.117 0.001 0.000 0.991 44 I CA -0.905 60.392 61.300 -0.006 0.000 1.227 44 I CB 1.518 39.509 38.000 -0.015 0.000 1.366 44 I HN 0.050 nan 8.210 nan 0.000 0.466 45 K N 6.177 126.577 120.400 0.001 0.000 2.489 45 K HA -0.003 4.337 4.320 0.033 0.000 0.278 45 K C 0.295 176.898 176.600 0.005 0.000 1.000 45 K CA 0.300 56.590 56.287 0.007 0.000 1.012 45 K CB 0.057 32.561 32.500 0.007 0.000 0.903 45 K HN 0.742 nan 8.250 nan 0.000 0.485 46 N N 2.545 121.249 118.700 0.008 0.000 2.693 46 N HA -0.240 4.520 4.740 0.033 0.000 0.249 46 N C 0.604 176.117 175.510 0.005 0.000 1.119 46 N CA 0.733 53.787 53.050 0.007 0.000 0.717 46 N CB -1.056 37.434 38.487 0.006 0.000 1.071 46 N HN 0.662 nan 8.380 nan 0.000 0.555 47 I N -0.033 120.539 120.570 0.005 0.000 3.102 47 I HA -0.196 3.994 4.170 0.033 0.000 0.278 47 I C 0.885 177.004 176.117 0.004 0.000 1.316 47 I CA 1.317 62.619 61.300 0.004 0.000 1.425 47 I CB -0.024 37.977 38.000 0.002 0.000 1.073 47 I HN 0.223 nan 8.210 nan 0.000 0.503 48 K N 0.358 120.761 120.400 0.005 0.000 2.397 48 K HA 0.121 4.461 4.320 0.033 0.000 0.202 48 K C -0.501 176.101 176.600 0.003 0.000 1.022 48 K CA -0.206 56.083 56.287 0.004 0.000 1.141 48 K CB 0.277 32.780 32.500 0.005 0.000 0.857 48 K HN 0.199 nan 8.250 nan 0.000 0.514 49 D N 1.454 121.857 120.400 0.004 0.000 2.198 49 D HA 0.046 4.706 4.640 0.033 0.000 0.245 49 D C 0.796 177.099 176.300 0.004 0.000 1.079 49 D CA -0.137 53.865 54.000 0.004 0.000 0.854 49 D CB 1.828 42.631 40.800 0.005 0.000 1.148 49 D HN -0.141 nan 8.370 nan 0.000 0.456 50 K N 2.077 122.478 120.400 0.002 0.000 2.089 50 K HA -0.268 4.072 4.320 0.033 0.000 0.210 50 K C 1.633 178.237 176.600 0.007 0.000 1.048 50 K CA 1.596 57.883 56.287 0.000 0.000 0.926 50 K CB 0.018 32.516 32.500 -0.003 0.000 0.714 50 K HN 0.441 nan 8.250 nan 0.000 0.448 51 A N 0.586 123.411 122.820 0.009 0.000 1.892 51 A HA -0.156 4.184 4.320 0.033 0.000 0.218 51 A C 2.261 179.857 177.584 0.019 0.000 1.188 51 A CA 2.024 54.069 52.037 0.013 0.000 0.631 51 A CB -0.768 18.238 19.000 0.010 0.000 0.822 51 A HN 0.202 nan 8.150 nan 0.000 0.447 52 V N 0.215 120.138 119.914 0.015 0.000 2.343 52 V HA -0.261 3.879 4.120 0.033 0.000 0.247 52 V C 2.407 178.518 176.094 0.029 0.000 1.051 52 V CA 1.948 64.259 62.300 0.017 0.000 1.036 52 V CB -0.769 31.060 31.823 0.010 0.000 0.654 52 V HN 0.571 nan 8.190 nan 0.000 0.451 53 I N 0.371 120.958 120.570 0.028 0.000 2.226 53 I HA -0.251 3.939 4.170 0.033 0.000 0.245 53 I C 2.329 178.494 176.117 0.080 0.000 1.100 53 I CA 2.003 63.330 61.300 0.044 0.000 1.374 53 I CB -0.469 37.544 38.000 0.021 0.000 1.057 53 I HN 0.351 nan 8.210 nan 0.000 0.413 54 D N 0.905 121.343 120.400 0.063 0.000 2.092 54 D HA -0.278 4.382 4.640 0.033 0.000 0.193 54 D C 2.140 178.521 176.300 0.136 0.000 0.994 54 D CA 1.548 55.607 54.000 0.098 0.000 0.828 54 D CB -0.011 40.826 40.800 0.061 0.000 0.963 54 D HN 0.340 nan 8.370 nan 0.000 0.450 55 E N -0.521 119.727 120.200 0.080 0.000 2.085 55 E HA -0.202 4.168 4.350 0.033 0.000 0.194 55 E C 2.108 178.746 176.600 0.064 0.000 0.994 55 E CA 0.953 57.389 56.400 0.061 0.000 0.801 55 E CB -0.144 29.574 29.700 0.031 0.000 0.743 55 E HN 0.327 nan 8.360 nan 0.000 0.453 56 I N 0.256 120.871 120.570 0.075 0.000 2.286 56 I HA -0.174 4.016 4.170 0.033 0.000 0.245 56 I C 2.085 178.263 176.117 0.101 0.000 1.104 56 I CA 0.832 62.168 61.300 0.060 0.000 1.397 56 I CB -0.360 37.670 38.000 0.050 0.000 1.072 56 I HN 0.209 nan 8.210 nan 0.000 0.417 57 F N 1.376 121.336 119.950 0.016 0.000 2.065 57 F HA -0.332 4.213 4.527 0.030 0.000 0.298 57 F C 2.600 178.415 175.800 0.025 0.000 1.112 57 F CA 1.809 59.827 58.000 0.030 0.000 1.212 57 F CB -0.449 38.571 39.000 0.032 0.000 0.975 57 F HN 0.073 nan 8.300 nan 0.000 0.476 58 Q N 0.409 120.264 119.800 0.093 0.000 2.152 58 Q HA -0.176 4.184 4.340 0.033 0.000 0.206 58 Q C 2.519 178.449 176.000 -0.117 0.000 0.985 58 Q CA 1.644 57.432 55.803 -0.026 0.000 0.863 58 Q CB -1.518 27.262 28.738 0.071 0.000 0.904 58 Q HN 0.613 nan 8.270 nan 0.000 0.422 59 G N 0.464 109.217 108.800 -0.079 0.000 2.394 59 G HA2 -0.132 3.848 3.960 0.033 0.000 0.214 59 G HA3 -0.132 3.848 3.960 0.033 0.000 0.214 59 G C 1.548 176.375 174.900 -0.121 0.000 1.176 59 G CA 0.279 45.329 45.100 -0.083 0.000 0.786 59 G HN 0.275 nan 8.290 nan 0.000 0.533 60 L N 0.458 121.595 121.223 -0.142 0.000 2.201 60 L HA 0.044 4.404 4.340 0.033 0.000 0.212 60 L C 1.105 177.862 176.870 -0.188 0.000 1.105 60 L CA 0.535 55.292 54.840 -0.139 0.000 0.775 60 L CB -0.115 41.893 42.059 -0.086 0.000 0.913 60 L HN 0.123 nan 8.230 nan 0.000 0.440 61 D N 0.407 120.609 120.400 -0.329 0.000 2.741 61 D HA 0.200 4.860 4.640 0.033 0.000 0.233 61 D C 1.241 177.432 176.300 -0.182 0.000 1.160 61 D CA 0.179 53.986 54.000 -0.322 0.000 1.003 61 D CB 0.878 41.299 40.800 -0.632 0.000 1.064 61 D HN 0.130 nan 8.370 nan 0.000 0.503 62 A N 2.990 125.739 122.820 -0.118 0.000 2.024 62 A HA -0.231 4.109 4.320 0.033 0.000 0.220 62 A C 1.807 179.358 177.584 -0.054 0.000 1.164 62 A CA 1.396 53.387 52.037 -0.076 0.000 0.643 62 A CB -0.392 18.570 19.000 -0.062 0.000 0.806 62 A HN 0.595 nan 8.150 nan 0.000 0.451 63 N N -1.629 117.043 118.700 -0.047 0.000 2.280 63 N HA -0.002 4.758 4.740 0.033 0.000 0.192 63 N C -0.009 175.491 175.510 -0.017 0.000 1.109 63 N CA 0.619 53.654 53.050 -0.025 0.000 0.855 63 N CB -0.056 38.422 38.487 -0.015 0.000 0.974 63 N HN 0.308 nan 8.380 nan 0.000 0.482 64 Q N 0.259 120.041 119.800 -0.030 0.000 2.494 64 Q HA -0.148 4.212 4.340 0.033 0.000 0.272 64 Q C -0.662 175.354 176.000 0.027 0.000 1.145 64 Q CA 1.330 57.129 55.803 -0.007 0.000 0.943 64 Q CB -2.263 26.478 28.738 0.005 0.000 1.338 64 Q HN 0.867 nan 8.270 nan 0.000 0.492 65 D N -0.419 119.999 120.400 0.029 0.000 2.358 65 D HA 0.075 4.735 4.640 0.033 0.000 0.224 65 D C 0.235 176.605 176.300 0.117 0.000 1.123 65 D CA -0.099 53.937 54.000 0.060 0.000 0.833 65 D CB 0.402 41.226 40.800 0.041 0.000 0.946 65 D HN 0.110 nan 8.370 nan 0.000 0.505 66 E N -0.359 119.934 120.200 0.154 0.000 2.883 66 E HA -0.197 4.173 4.350 0.033 0.000 0.271 66 E C -0.388 176.444 176.600 0.386 0.000 1.049 66 E CA 0.862 57.456 56.400 0.323 0.000 0.817 66 E CB -1.333 28.515 29.700 0.245 0.000 1.407 66 E HN 0.617 nan 8.360 nan 0.000 0.434 67 Q N -0.891 119.051 119.800 0.238 0.000 2.451 67 Q HA 0.601 4.961 4.340 0.033 0.000 0.281 67 Q C -0.269 175.826 176.000 0.158 0.000 1.099 67 Q CA -0.802 55.157 55.803 0.260 0.000 0.806 67 Q CB 2.651 31.527 28.738 0.229 0.000 1.419 67 Q HN -0.035 nan 8.270 nan 0.000 0.427 68 V N 2.679 122.731 119.914 0.229 0.000 2.326 68 V HA 0.155 4.295 4.120 0.033 0.000 0.281 68 V C -0.476 175.784 176.094 0.277 0.000 1.015 68 V CA -0.709 61.703 62.300 0.188 0.000 0.823 68 V CB 1.302 33.271 31.823 0.244 0.000 1.009 68 V HN 0.753 nan 8.190 nan 0.000 0.436 69 D N 2.764 123.287 120.400 0.205 0.000 2.387 69 D HA 0.151 4.811 4.640 0.033 0.000 0.251 69 D C 0.986 177.374 176.300 0.147 0.000 1.141 69 D CA -0.677 53.465 54.000 0.237 0.000 0.987 69 D CB 0.823 41.715 40.800 0.152 0.000 1.116 69 D HN 0.226 nan 8.370 nan 0.000 0.491 70 F N 0.030 119.904 119.950 -0.127 0.000 2.120 70 F HA -0.201 4.347 4.527 0.034 0.000 0.300 70 F C 2.338 178.046 175.800 -0.154 0.000 1.095 70 F CA 1.830 59.554 58.000 -0.460 0.000 1.249 70 F CB -0.261 38.371 39.000 -0.614 0.000 0.995 70 F HN 0.395 nan 8.300 nan 0.000 0.480 71 Q N 0.297 120.054 119.800 -0.072 0.000 2.226 71 Q HA -0.193 4.167 4.340 0.033 0.000 0.204 71 Q C 1.950 177.863 176.000 -0.144 0.000 0.975 71 Q CA 1.958 57.688 55.803 -0.121 0.000 0.866 71 Q CB -0.166 28.557 28.738 -0.025 0.000 0.915 71 Q HN 0.574 nan 8.270 nan 0.000 0.440 72 E N -1.190 118.963 120.200 -0.079 0.000 2.216 72 E HA -0.122 4.248 4.350 0.033 0.000 0.192 72 E C 1.445 178.003 176.600 -0.070 0.000 0.988 72 E CA 0.533 56.896 56.400 -0.062 0.000 0.834 72 E CB -0.148 29.539 29.700 -0.021 0.000 0.772 72 E HN 0.379 nan 8.360 nan 0.000 0.479 73 F N 1.735 121.522 119.950 -0.272 0.000 2.234 73 F HA -0.098 4.450 4.527 0.035 0.000 0.299 73 F C 1.934 177.525 175.800 -0.347 0.000 1.087 73 F CA 0.875 58.714 58.000 -0.268 0.000 1.340 73 F CB 0.084 38.911 39.000 -0.287 0.000 1.031 73 F HN -0.103 nan 8.300 nan 0.000 0.500 74 I N -0.366 119.949 120.570 -0.425 0.000 2.248 74 I HA -0.381 3.809 4.170 0.033 0.000 0.248 74 I C 2.361 178.278 176.117 -0.333 0.000 1.107 74 I CA 1.511 62.557 61.300 -0.422 0.000 1.373 74 I CB -0.784 37.003 38.000 -0.354 0.000 1.055 74 I HN 0.111 nan 8.210 nan 0.000 0.418 75 S N 0.846 116.388 115.700 -0.263 0.000 2.383 75 S HA -0.192 4.298 4.470 0.033 0.000 0.229 75 S C 1.921 176.369 174.600 -0.253 0.000 1.030 75 S CA 1.221 59.295 58.200 -0.210 0.000 1.002 75 S CB -0.434 62.674 63.200 -0.154 0.000 0.829 75 S HN 0.327 nan 8.310 nan 0.000 0.467 76 L N 1.928 122.938 121.223 -0.354 0.000 2.079 76 L HA -0.065 4.295 4.340 0.033 0.000 0.210 76 L C 2.137 178.778 176.870 -0.383 0.000 1.081 76 L CA 1.581 56.187 54.840 -0.390 0.000 0.752 76 L CB -0.707 40.984 42.059 -0.612 0.000 0.896 76 L HN 0.144 nan 8.230 nan 0.000 0.433 77 V N -0.235 119.403 119.914 -0.460 0.000 2.427 77 V HA -0.235 3.905 4.120 0.033 0.000 0.248 77 V C 2.764 178.742 176.094 -0.193 0.000 1.051 77 V CA 1.422 63.534 62.300 -0.313 0.000 1.048 77 V CB -1.191 30.466 31.823 -0.277 0.000 0.666 77 V HN 0.608 nan 8.190 nan 0.000 0.456 78 A N 0.107 122.813 122.820 -0.190 0.000 1.877 78 A HA -0.193 4.147 4.320 0.033 0.000 0.216 78 A C 2.172 179.680 177.584 -0.126 0.000 1.186 78 A CA 2.006 53.960 52.037 -0.138 0.000 0.620 78 A CB -0.537 18.386 19.000 -0.129 0.000 0.822 78 A HN 0.491 nan 8.150 nan 0.000 0.443 79 I N -0.229 120.258 120.570 -0.139 0.000 2.142 79 I HA -0.300 3.890 4.170 0.033 0.000 0.240 79 I C 3.023 179.078 176.117 -0.104 0.000 1.078 79 I CA 1.126 62.355 61.300 -0.118 0.000 1.343 79 I CB -0.438 37.492 38.000 -0.118 0.000 1.046 79 I HN 0.363 nan 8.210 nan 0.000 0.405 80 A N 0.974 123.729 122.820 -0.109 0.000 1.859 80 A HA -0.245 4.095 4.320 0.033 0.000 0.217 80 A C 2.343 179.898 177.584 -0.048 0.000 1.198 80 A CA 1.803 53.795 52.037 -0.075 0.000 0.629 80 A CB -1.162 17.787 19.000 -0.085 0.000 0.830 80 A HN 0.401 nan 8.150 nan 0.000 0.446 81 L N -1.103 120.086 121.223 -0.056 0.000 2.043 81 L HA -0.295 4.065 4.340 0.033 0.000 0.212 81 L C 2.681 179.541 176.870 -0.017 0.000 1.075 81 L CA 2.201 57.025 54.840 -0.027 0.000 0.752 81 L CB -0.430 41.602 42.059 -0.044 0.000 0.891 81 L HN 0.463 nan 8.230 nan 0.000 0.432 82 K N -0.325 120.041 120.400 -0.057 0.000 2.001 82 K HA -0.243 4.097 4.320 0.033 0.000 0.214 82 K C 2.084 178.659 176.600 -0.041 0.000 1.050 82 K CA 1.809 58.053 56.287 -0.071 0.000 0.934 82 K CB -0.309 32.121 32.500 -0.115 0.000 0.718 82 K HN 0.327 nan 8.250 nan 0.000 0.443 83 A N 0.704 123.490 122.820 -0.057 0.000 1.865 83 A HA -0.199 4.141 4.320 0.033 0.000 0.217 83 A C 2.361 180.001 177.584 0.093 0.000 1.191 83 A CA 2.370 54.392 52.037 -0.026 0.000 0.623 83 A CB -1.299 17.685 19.000 -0.027 0.000 0.826 83 A HN 0.481 nan 8.150 nan 0.000 0.444 84 A N -1.207 121.667 122.820 0.090 0.000 1.948 84 A HA -0.299 4.041 4.320 0.033 0.000 0.220 84 A C 2.134 179.792 177.584 0.124 0.000 1.177 84 A CA 2.087 54.214 52.037 0.151 0.000 0.636 84 A CB -0.963 18.104 19.000 0.112 0.000 0.815 84 A HN 0.815 nan 8.150 nan 0.000 0.449 85 H N -2.284 116.769 119.070 -0.028 0.000 2.495 85 H HA -0.130 4.444 4.556 0.031 0.000 0.287 85 H C 1.771 176.985 175.328 -0.191 0.000 1.033 85 H CA 1.625 57.585 56.048 -0.146 0.000 1.307 85 H CB -0.316 29.405 29.762 -0.068 0.000 1.401 85 H HN 0.627 nan 8.280 nan 0.000 0.555 86 Y N 2.753 123.006 120.300 -0.078 0.000 2.242 86 Y HA -0.155 4.400 4.550 0.008 0.000 0.291 86 Y C 1.405 177.191 175.900 -0.190 0.000 1.137 86 Y CA 1.249 59.301 58.100 -0.080 0.000 1.181 86 Y CB -0.618 37.848 38.460 0.010 0.000 0.989 86 Y HN 0.459 nan 8.280 nan 0.000 0.527 87 H N 0.000 119.125 119.070 0.092 0.000 2.539 87 H HA 0.000 4.570 4.556 0.023 0.000 0.296 87 H CA 0.000 56.025 56.048 -0.039 0.000 1.023 87 H CB 0.000 29.756 29.762 -0.010 0.000 1.292 87 H HN 0.000 nan 8.280 nan 0.000 0.496