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 3gvm_1_D DATA FIRST_RESID 4 DATA SEQUENCE QIKLTPEELR SSAQKYTAGS QQVTEVLNLL TQEQAVIDEN WDGSTFDSFE DATA SEQUENCE AQFNELSPKI TEFAQLLEDI NQQLLKVADI IEQTDADIAS QISG 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.999 176.000 -0.001 0.000 1.003 4 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 4 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 5 I N 5.243 125.812 120.570 -0.001 0.000 2.371 5 I HA 0.345 4.515 4.170 -0.000 0.000 0.282 5 I C 0.836 176.954 176.117 0.001 0.000 1.031 5 I CA -0.516 60.783 61.300 -0.001 0.000 1.180 5 I CB 1.308 39.306 38.000 -0.004 0.000 1.336 5 I HN 0.592 nan 8.210 nan 0.000 0.467 6 K N 4.936 125.338 120.400 0.003 0.000 2.228 6 K HA 0.137 4.457 4.320 -0.000 0.000 0.202 6 K C 0.384 176.987 176.600 0.005 0.000 1.051 6 K CA 0.663 56.952 56.287 0.004 0.000 0.960 6 K CB 0.058 32.562 32.500 0.006 0.000 0.743 6 K HN 0.472 nan 8.250 nan 0.000 0.458 7 L N 3.119 124.346 121.223 0.006 0.000 2.410 7 L HA 0.039 4.379 4.340 -0.000 0.000 0.273 7 L C 0.971 177.844 176.870 0.005 0.000 1.152 7 L CA -0.460 54.385 54.840 0.008 0.000 0.855 7 L CB 0.329 42.395 42.059 0.011 0.000 1.129 7 L HN 0.189 nan 8.230 nan 0.000 0.463 8 T N 0.075 114.632 114.554 0.006 0.000 2.766 8 T HA 0.180 4.530 4.350 -0.000 0.000 0.295 8 T C -1.798 172.905 174.700 0.004 0.000 1.024 8 T CA -1.536 60.567 62.100 0.004 0.000 1.018 8 T CB 1.004 69.875 68.868 0.005 0.000 1.002 8 T HN 0.341 nan 8.240 nan 0.000 0.532 9 P HA -0.068 nan 4.420 nan 0.000 0.216 9 P C 1.494 178.797 177.300 0.005 0.000 1.150 9 P CA 1.004 64.105 63.100 0.002 0.000 0.837 9 P CB 0.069 31.769 31.700 0.000 0.000 0.786 10 E N -0.125 120.078 120.200 0.006 0.000 2.072 10 E HA -0.205 4.145 4.350 -0.000 0.000 0.191 10 E C 1.801 178.409 176.600 0.012 0.000 0.985 10 E CA 1.019 57.423 56.400 0.008 0.000 0.801 10 E CB -0.121 29.583 29.700 0.007 0.000 0.750 10 E HN 0.327 nan 8.360 nan 0.000 0.452 11 E N 0.304 120.511 120.200 0.013 0.000 2.106 11 E HA -0.168 4.181 4.350 -0.000 0.000 0.192 11 E C 2.276 178.891 176.600 0.024 0.000 0.984 11 E CA 0.731 57.142 56.400 0.018 0.000 0.806 11 E CB -0.018 29.692 29.700 0.016 0.000 0.750 11 E HN 0.288 nan 8.360 nan 0.000 0.458 12 L N 0.505 121.739 121.223 0.018 0.000 2.046 12 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 12 L C 2.516 179.400 176.870 0.023 0.000 1.077 12 L CA 1.216 56.067 54.840 0.017 0.000 0.747 12 L CB -0.243 41.818 42.059 0.002 0.000 0.896 12 L HN 0.028 nan 8.230 nan 0.000 0.432 13 R N -0.976 119.535 120.500 0.019 0.000 2.115 13 R HA -0.117 4.223 4.340 -0.000 0.000 0.226 13 R C 2.607 178.926 176.300 0.032 0.000 1.100 13 R CA 1.289 57.402 56.100 0.021 0.000 0.980 13 R CB -0.353 29.955 30.300 0.013 0.000 0.875 13 R HN 0.239 nan 8.270 nan 0.000 0.445 14 S N 0.046 115.765 115.700 0.031 0.000 2.355 14 S HA -0.165 4.305 4.470 -0.000 0.000 0.222 14 S C 2.086 176.717 174.600 0.052 0.000 1.031 14 S CA 1.791 60.010 58.200 0.033 0.000 0.993 14 S CB -0.228 62.986 63.200 0.024 0.000 0.859 14 S HN 0.309 nan 8.310 nan 0.000 0.453 15 S N 0.887 116.631 115.700 0.074 0.000 2.348 15 S HA -0.020 4.450 4.470 -0.000 0.000 0.221 15 S C 2.172 176.910 174.600 0.230 0.000 1.033 15 S CA 1.518 59.801 58.200 0.137 0.000 1.010 15 S CB -0.989 62.305 63.200 0.158 0.000 0.891 15 S HN 0.735 nan 8.310 nan 0.000 0.442 16 A N 1.011 123.928 122.820 0.162 0.000 1.927 16 A HA -0.244 4.075 4.320 -0.000 0.000 0.220 16 A C 2.132 179.802 177.584 0.143 0.000 1.185 16 A CA 2.385 54.507 52.037 0.142 0.000 0.639 16 A CB -1.188 17.837 19.000 0.043 0.000 0.820 16 A HN 0.639 nan 8.150 nan 0.000 0.451 17 Q N 0.123 119.975 119.800 0.087 0.000 2.124 17 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 17 Q C 1.858 177.884 176.000 0.043 0.000 0.977 17 Q CA 2.235 58.070 55.803 0.054 0.000 0.850 17 Q CB -0.345 28.412 28.738 0.031 0.000 0.901 17 Q HN 0.720 nan 8.270 nan 0.000 0.429 18 K N -1.073 119.346 120.400 0.032 0.000 2.097 18 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 18 K C 2.055 178.598 176.600 -0.095 0.000 1.049 18 K CA 1.537 57.792 56.287 -0.054 0.000 0.933 18 K CB -0.292 32.134 32.500 -0.123 0.000 0.717 18 K HN 0.279 nan 8.250 nan 0.000 0.442 19 Y N 0.703 120.984 120.300 -0.031 0.000 2.163 19 Y HA -0.220 4.330 4.550 -0.001 0.000 0.288 19 Y C 2.931 178.794 175.900 -0.061 0.000 1.136 19 Y CA 1.566 59.631 58.100 -0.057 0.000 1.147 19 Y CB -0.552 37.868 38.460 -0.066 0.000 0.987 19 Y HN 0.063 nan 8.280 nan 0.000 0.509 20 T N -0.625 113.993 114.554 0.108 0.000 2.857 20 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 20 T C 2.122 176.834 174.700 0.019 0.000 1.048 20 T CA 1.115 63.242 62.100 0.046 0.000 1.139 20 T CB -0.430 68.459 68.868 0.034 0.000 0.874 20 T HN 0.379 nan 8.240 nan 0.000 0.455 21 A N 0.635 123.463 122.820 0.013 0.000 1.933 21 A HA 0.172 4.492 4.320 -0.000 0.000 0.218 21 A C 2.577 180.158 177.584 -0.005 0.000 1.175 21 A CA 1.907 53.946 52.037 0.002 0.000 0.628 21 A CB -1.377 17.621 19.000 -0.003 0.000 0.814 21 A HN 0.575 nan 8.150 nan 0.000 0.444 22 G N -0.894 107.892 108.800 -0.023 0.000 2.418 22 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 22 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 22 G C 1.926 176.823 174.900 -0.005 0.000 1.158 22 G CA 1.471 46.556 45.100 -0.024 0.000 0.771 22 G HN 0.556 nan 8.290 nan 0.000 0.545 23 S N 0.226 115.913 115.700 -0.021 0.000 2.359 23 S HA -0.185 4.285 4.470 -0.000 0.000 0.224 23 S C 2.464 177.070 174.600 0.009 0.000 1.035 23 S CA 2.033 60.220 58.200 -0.021 0.000 1.018 23 S CB -0.314 62.870 63.200 -0.027 0.000 0.876 23 S HN 0.579 nan 8.310 nan 0.000 0.448 24 Q N 0.185 119.992 119.800 0.011 0.000 2.084 24 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 24 Q C 2.536 178.552 176.000 0.026 0.000 0.978 24 Q CA 1.633 57.447 55.803 0.018 0.000 0.844 24 Q CB -0.216 28.531 28.738 0.014 0.000 0.898 24 Q HN 0.664 nan 8.270 nan 0.000 0.426 25 Q N -0.086 119.729 119.800 0.026 0.000 2.046 25 Q HA -0.122 4.218 4.340 -0.000 0.000 0.200 25 Q C 2.288 178.317 176.000 0.048 0.000 0.975 25 Q CA 1.394 57.217 55.803 0.033 0.000 0.836 25 Q CB -0.019 28.736 28.738 0.029 0.000 0.896 25 Q HN 0.201 nan 8.270 nan 0.000 0.428 26 V N 0.697 120.649 119.914 0.063 0.000 2.343 26 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 26 V C 2.186 178.323 176.094 0.071 0.000 1.051 26 V CA 2.194 64.546 62.300 0.086 0.000 1.036 26 V CB -0.813 31.101 31.823 0.152 0.000 0.654 26 V HN 0.457 nan 8.190 nan 0.000 0.451 27 T N -0.460 114.129 114.554 0.059 0.000 2.720 27 T HA -0.243 4.107 4.350 -0.000 0.000 0.268 27 T C 1.908 176.640 174.700 0.053 0.000 1.037 27 T CA 1.849 63.980 62.100 0.051 0.000 1.144 27 T CB -0.224 68.667 68.868 0.039 0.000 0.864 27 T HN 0.532 nan 8.240 nan 0.000 0.444 28 E N 0.846 121.075 120.200 0.047 0.000 2.110 28 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 28 E C 2.067 178.703 176.600 0.060 0.000 0.988 28 E CA 0.730 57.159 56.400 0.048 0.000 0.804 28 E CB -0.488 29.234 29.700 0.038 0.000 0.745 28 E HN 0.271 nan 8.360 nan 0.000 0.458 29 V N 0.617 120.569 119.914 0.063 0.000 2.295 29 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 29 V C 2.384 178.543 176.094 0.109 0.000 1.049 29 V CA 1.688 64.035 62.300 0.078 0.000 1.024 29 V CB -0.631 31.234 31.823 0.070 0.000 0.648 29 V HN 0.326 nan 8.190 nan 0.000 0.447 30 L N 0.885 122.165 121.223 0.095 0.000 2.042 30 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 30 L C 2.280 179.246 176.870 0.160 0.000 1.076 30 L CA 2.340 57.252 54.840 0.121 0.000 0.749 30 L CB -1.088 41.007 42.059 0.060 0.000 0.893 30 L HN 0.476 nan 8.230 nan 0.000 0.432 31 N N -0.532 118.232 118.700 0.108 0.000 2.043 31 N HA -0.219 4.521 4.740 -0.000 0.000 0.193 31 N C 1.975 177.541 175.510 0.093 0.000 1.037 31 N CA 1.919 55.025 53.050 0.093 0.000 0.851 31 N CB -0.139 38.387 38.487 0.064 0.000 1.027 31 N HN 0.433 nan 8.380 nan 0.000 0.422 32 L N 0.862 122.135 121.223 0.084 0.000 2.046 32 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 32 L C 2.386 179.302 176.870 0.077 0.000 1.077 32 L CA 0.946 55.827 54.840 0.068 0.000 0.747 32 L CB -0.375 41.718 42.059 0.057 0.000 0.896 32 L HN 0.263 nan 8.230 nan 0.000 0.432 33 L N -1.293 120.008 121.223 0.131 0.000 2.341 33 L HA -0.067 4.272 4.340 -0.000 0.000 0.214 33 L C 2.499 179.401 176.870 0.054 0.000 1.115 33 L CA 0.545 55.461 54.840 0.127 0.000 0.820 33 L CB -0.630 41.582 42.059 0.255 0.000 0.944 33 L HN 0.225 nan 8.230 nan 0.000 0.452 34 T N -0.462 114.204 114.554 0.187 0.000 2.746 34 T HA -0.217 4.133 4.350 -0.000 0.000 0.267 34 T C 1.890 176.591 174.700 0.002 0.000 1.039 34 T CA 1.366 63.535 62.100 0.115 0.000 1.142 34 T CB -0.115 68.886 68.868 0.222 0.000 0.866 34 T HN 0.390 nan 8.240 nan 0.000 0.444 35 Q N 0.373 120.189 119.800 0.026 0.000 2.084 35 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 35 Q C 2.402 178.387 176.000 -0.026 0.000 0.978 35 Q CA 1.288 57.094 55.803 0.005 0.000 0.844 35 Q CB -0.153 28.596 28.738 0.017 0.000 0.898 35 Q HN 0.369 nan 8.270 nan 0.000 0.426 36 E N 0.544 120.723 120.200 -0.036 0.000 2.106 36 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 36 E C 1.970 178.510 176.600 -0.100 0.000 0.984 36 E CA 0.991 57.357 56.400 -0.057 0.000 0.806 36 E CB 0.097 29.774 29.700 -0.039 0.000 0.750 36 E HN 0.216 nan 8.360 nan 0.000 0.458 37 Q N -0.587 119.108 119.800 -0.175 0.000 2.170 37 Q HA -0.093 4.247 4.340 -0.000 0.000 0.203 37 Q C 2.021 177.969 176.000 -0.087 0.000 0.976 37 Q CA 1.399 57.086 55.803 -0.194 0.000 0.858 37 Q CB -0.242 28.220 28.738 -0.460 0.000 0.907 37 Q HN 0.358 nan 8.270 nan 0.000 0.433 38 A N 0.023 122.803 122.820 -0.067 0.000 1.970 38 A HA -0.044 4.275 4.320 -0.000 0.000 0.216 38 A C 2.397 179.965 177.584 -0.027 0.000 1.170 38 A CA 0.770 52.789 52.037 -0.029 0.000 0.645 38 A CB -0.328 18.664 19.000 -0.013 0.000 0.816 38 A HN 0.179 nan 8.150 nan 0.000 0.447 39 V N 0.440 120.330 119.914 -0.040 0.000 2.295 39 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 39 V C 2.412 178.477 176.094 -0.048 0.000 1.049 39 V CA 2.133 64.410 62.300 -0.039 0.000 1.024 39 V CB -0.638 31.159 31.823 -0.044 0.000 0.648 39 V HN 0.588 nan 8.190 nan 0.000 0.447 40 I N 0.269 120.787 120.570 -0.087 0.000 2.226 40 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 40 I C 2.332 178.418 176.117 -0.051 0.000 1.100 40 I CA 2.059 63.279 61.300 -0.134 0.000 1.374 40 I CB -0.463 37.312 38.000 -0.374 0.000 1.057 40 I HN 0.379 nan 8.210 nan 0.000 0.413 41 D N 0.924 121.311 120.400 -0.021 0.000 2.144 41 D HA -0.209 4.431 4.640 -0.000 0.000 0.199 41 D C 2.018 178.341 176.300 0.039 0.000 0.984 41 D CA 1.429 55.444 54.000 0.026 0.000 0.834 41 D CB 0.123 40.943 40.800 0.032 0.000 0.955 41 D HN 0.308 nan 8.370 nan 0.000 0.465 42 E N -0.872 119.343 120.200 0.025 0.000 2.299 42 E HA 0.081 4.430 4.350 -0.000 0.000 0.193 42 E C 0.864 177.487 176.600 0.039 0.000 0.998 42 E CA 0.283 56.700 56.400 0.028 0.000 0.851 42 E CB 0.244 29.951 29.700 0.012 0.000 0.795 42 E HN 0.230 nan 8.360 nan 0.000 0.492 43 N N -0.401 118.326 118.700 0.045 0.000 2.234 43 N HA 0.004 4.743 4.740 -0.000 0.000 0.227 43 N C -1.012 174.560 175.510 0.103 0.000 1.151 43 N CA 0.079 53.152 53.050 0.038 0.000 0.865 43 N CB 0.710 39.190 38.487 -0.013 0.000 1.066 43 N HN 0.128 nan 8.380 nan 0.000 0.515 44 W N 2.675 123.929 121.300 -0.076 0.000 2.534 44 W HA 0.297 4.957 4.660 -0.000 0.000 0.292 44 W C -1.262 175.244 176.519 -0.021 0.000 1.027 44 W CA -1.082 56.224 57.345 -0.066 0.000 1.304 44 W CB -0.052 29.333 29.460 -0.126 0.000 1.187 44 W HN -0.151 nan 8.180 nan 0.000 0.356 45 D N 2.101 122.710 120.400 0.349 0.000 2.382 45 D HA 0.485 5.125 4.640 -0.000 0.000 0.240 45 D C 1.038 177.448 176.300 0.184 0.000 1.146 45 D CA 1.790 55.907 54.000 0.195 0.000 0.897 45 D CB 1.279 42.159 40.800 0.133 0.000 1.197 45 D HN 0.590 nan 8.370 nan 0.000 0.432 46 G N 0.380 109.226 108.800 0.077 0.000 2.610 46 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.304 46 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.304 46 G C 0.291 175.165 174.900 -0.043 0.000 1.309 46 G CA 0.119 45.241 45.100 0.037 0.000 0.906 46 G HN 0.707 nan 8.290 nan 0.000 0.521 47 S N -1.991 113.677 115.700 -0.053 0.000 2.593 47 S HA 0.318 4.788 4.470 -0.000 0.000 0.236 47 S C 1.747 176.269 174.600 -0.130 0.000 0.991 47 S CA 1.211 59.362 58.200 -0.082 0.000 0.963 47 S CB 0.603 63.776 63.200 -0.045 0.000 0.865 47 S HN 1.022 nan 8.310 nan 0.000 0.488 48 T N 1.543 115.985 114.554 -0.188 0.000 2.759 48 T HA 0.008 4.357 4.350 -0.000 0.000 0.269 48 T C 0.819 175.380 174.700 -0.232 0.000 1.042 48 T CA 1.252 63.245 62.100 -0.178 0.000 1.140 48 T CB -0.426 68.396 68.868 -0.077 0.000 0.864 48 T HN 0.536 nan 8.240 nan 0.000 0.455 49 F N 1.391 120.967 119.950 -0.622 0.000 2.765 49 F HA 0.183 4.710 4.527 0.000 0.000 0.302 49 F C 1.313 177.012 175.800 -0.169 0.000 1.111 49 F CA -0.476 57.263 58.000 -0.435 0.000 1.359 49 F CB -0.147 38.433 39.000 -0.699 0.000 1.097 49 F HN -0.029 nan 8.300 nan 0.000 0.577 50 D N -0.535 119.771 120.400 -0.157 0.000 2.133 50 D HA -0.227 4.413 4.640 -0.000 0.000 0.195 50 D C 2.493 178.670 176.300 -0.205 0.000 0.997 50 D CA 1.629 55.544 54.000 -0.141 0.000 0.840 50 D CB -0.331 40.406 40.800 -0.104 0.000 0.947 50 D HN 0.264 nan 8.370 nan 0.000 0.452 51 S N -1.113 114.421 115.700 -0.276 0.000 2.368 51 S HA -0.125 4.345 4.470 -0.000 0.000 0.224 51 S C 1.863 176.198 174.600 -0.442 0.000 1.029 51 S CA 0.668 58.659 58.200 -0.348 0.000 0.988 51 S CB -0.361 62.589 63.200 -0.417 0.000 0.838 51 S HN 0.118 nan 8.310 nan 0.000 0.462 52 F N 2.114 121.766 119.950 -0.497 0.000 2.134 52 F HA 0.016 4.543 4.527 -0.000 0.000 0.299 52 F C 2.504 178.042 175.800 -0.437 0.000 1.097 52 F CA 1.528 59.171 58.000 -0.594 0.000 1.264 52 F CB -0.794 37.504 39.000 -1.170 0.000 1.001 52 F HN 0.381 nan 8.300 nan 0.000 0.479 53 E N 0.582 120.597 120.200 -0.308 0.000 2.070 53 E HA -0.270 4.080 4.350 -0.000 0.000 0.197 53 E C 2.297 178.907 176.600 0.017 0.000 1.004 53 E CA 1.388 57.745 56.400 -0.071 0.000 0.805 53 E CB -0.274 29.413 29.700 -0.020 0.000 0.744 53 E HN 0.315 nan 8.360 nan 0.000 0.451 54 A N 0.720 123.511 122.820 -0.048 0.000 1.902 54 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 54 A C 2.116 179.699 177.584 -0.001 0.000 1.181 54 A CA 1.672 53.694 52.037 -0.025 0.000 0.623 54 A CB -0.522 18.436 19.000 -0.069 0.000 0.818 54 A HN 0.399 nan 8.150 nan 0.000 0.443 55 Q N -1.881 117.904 119.800 -0.024 0.000 2.079 55 Q HA -0.137 4.203 4.340 -0.000 0.000 0.200 55 Q C 1.907 177.949 176.000 0.070 0.000 0.974 55 Q CA 1.551 57.351 55.803 -0.005 0.000 0.840 55 Q CB -0.298 28.417 28.738 -0.038 0.000 0.898 55 Q HN 0.740 nan 8.270 nan 0.000 0.430 56 F N 2.086 122.028 119.950 -0.015 0.000 2.102 56 F HA -0.194 4.333 4.527 0.000 0.000 0.298 56 F C 1.736 177.541 175.800 0.009 0.000 1.105 56 F CA 1.311 59.320 58.000 0.015 0.000 1.239 56 F CB -0.094 38.931 39.000 0.041 0.000 0.991 56 F HN 0.031 nan 8.300 nan 0.000 0.474 57 N N 0.591 119.452 118.700 0.268 0.000 2.166 57 N HA -0.220 4.520 4.740 -0.000 0.000 0.186 57 N C 1.854 177.382 175.510 0.029 0.000 1.019 57 N CA 1.546 54.686 53.050 0.151 0.000 0.856 57 N CB -0.603 37.960 38.487 0.127 0.000 0.993 57 N HN 0.538 nan 8.380 nan 0.000 0.426 58 E N 0.346 120.549 120.200 0.005 0.000 2.106 58 E HA -0.038 4.312 4.350 -0.000 0.000 0.192 58 E C 1.688 178.254 176.600 -0.056 0.000 0.984 58 E CA 0.602 56.987 56.400 -0.024 0.000 0.806 58 E CB 0.057 29.741 29.700 -0.028 0.000 0.750 58 E HN 0.282 nan 8.360 nan 0.000 0.458 59 L N -0.045 121.119 121.223 -0.098 0.000 2.307 59 L HA -0.024 4.316 4.340 -0.000 0.000 0.211 59 L C 2.562 179.327 176.870 -0.175 0.000 1.099 59 L CA 0.400 55.158 54.840 -0.136 0.000 0.816 59 L CB -0.203 41.760 42.059 -0.160 0.000 0.952 59 L HN 0.136 nan 8.230 nan 0.000 0.455 60 S N 0.972 116.533 115.700 -0.231 0.000 2.368 60 S HA -0.142 4.327 4.470 -0.000 0.000 0.226 60 S C -0.364 174.177 174.600 -0.099 0.000 1.044 60 S CA 1.931 59.992 58.200 -0.231 0.000 1.062 60 S CB -0.862 62.239 63.200 -0.166 0.000 0.931 60 S HN 0.192 nan 8.310 nan 0.000 0.440 61 P HA -0.030 nan 4.420 nan 0.000 0.220 61 P C 1.233 178.527 177.300 -0.009 0.000 1.148 61 P CA 1.000 64.089 63.100 -0.018 0.000 0.803 61 P CB -0.035 31.660 31.700 -0.008 0.000 0.782 62 K N -0.579 119.805 120.400 -0.026 0.000 2.097 62 K HA -0.033 4.286 4.320 -0.000 0.000 0.205 62 K C 1.912 178.529 176.600 0.028 0.000 1.050 62 K CA 1.041 57.324 56.287 -0.006 0.000 0.938 62 K CB -1.005 31.470 32.500 -0.043 0.000 0.718 62 K HN 0.164 nan 8.250 nan 0.000 0.442 63 I N 1.362 121.925 120.570 -0.011 0.000 2.179 63 I HA -0.202 3.968 4.170 -0.000 0.000 0.242 63 I C 2.101 178.278 176.117 0.099 0.000 1.088 63 I CA 1.487 62.807 61.300 0.033 0.000 1.357 63 I CB -1.747 36.226 38.000 -0.047 0.000 1.051 63 I HN 0.106 nan 8.210 nan 0.000 0.409 64 T N 0.253 114.836 114.554 0.049 0.000 2.746 64 T HA -0.200 4.149 4.350 -0.000 0.000 0.267 64 T C 1.864 176.602 174.700 0.062 0.000 1.039 64 T CA 1.475 63.606 62.100 0.051 0.000 1.142 64 T CB -0.146 68.740 68.868 0.029 0.000 0.866 64 T HN 0.412 nan 8.240 nan 0.000 0.444 65 E N 0.043 120.285 120.200 0.071 0.000 2.077 65 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 65 E C 1.914 178.581 176.600 0.111 0.000 0.989 65 E CA 0.855 57.298 56.400 0.073 0.000 0.800 65 E CB -0.227 29.512 29.700 0.066 0.000 0.746 65 E HN 0.560 nan 8.360 nan 0.000 0.452 66 F N 0.918 120.868 119.950 -0.001 0.000 2.126 66 F HA -0.197 4.329 4.527 -0.001 0.000 0.299 66 F C 2.122 177.934 175.800 0.021 0.000 1.096 66 F CA 1.560 59.566 58.000 0.009 0.000 1.255 66 F CB -0.202 38.799 39.000 0.001 0.000 0.997 66 F HN 0.096 nan 8.300 nan 0.000 0.479 67 A N -0.361 122.481 122.820 0.038 0.000 1.933 67 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 67 A C 2.019 179.555 177.584 -0.080 0.000 1.175 67 A CA 1.766 53.771 52.037 -0.053 0.000 0.628 67 A CB -0.883 18.136 19.000 0.032 0.000 0.814 67 A HN 0.526 nan 8.150 nan 0.000 0.444 68 Q N -0.550 119.226 119.800 -0.041 0.000 2.119 68 Q HA -0.096 4.243 4.340 -0.000 0.000 0.201 68 Q C 1.847 177.807 176.000 -0.067 0.000 0.972 68 Q CA 1.599 57.379 55.803 -0.039 0.000 0.847 68 Q CB -0.538 28.193 28.738 -0.013 0.000 0.903 68 Q HN 0.528 nan 8.270 nan 0.000 0.433 69 L N -0.279 120.890 121.223 -0.090 0.000 2.012 69 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 69 L C 1.939 178.722 176.870 -0.146 0.000 1.073 69 L CA 1.777 56.552 54.840 -0.108 0.000 0.748 69 L CB -0.587 41.412 42.059 -0.100 0.000 0.891 69 L HN 0.364 nan 8.230 nan 0.000 0.431 70 L N -0.762 120.331 121.223 -0.217 0.000 2.046 70 L HA -0.185 4.154 4.340 -0.000 0.000 0.208 70 L C 2.600 179.446 176.870 -0.040 0.000 1.077 70 L CA 1.407 56.182 54.840 -0.107 0.000 0.747 70 L CB -0.735 41.208 42.059 -0.193 0.000 0.896 70 L HN 0.331 nan 8.230 nan 0.000 0.432 71 E N 0.552 120.716 120.200 -0.060 0.000 2.106 71 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 71 E C 1.743 178.310 176.600 -0.056 0.000 0.984 71 E CA 1.330 57.707 56.400 -0.038 0.000 0.806 71 E CB -0.073 29.608 29.700 -0.031 0.000 0.750 71 E HN 0.330 nan 8.360 nan 0.000 0.458 72 D N -0.283 120.073 120.400 -0.072 0.000 2.144 72 D HA -0.099 4.541 4.640 -0.000 0.000 0.200 72 D C 2.057 178.285 176.300 -0.120 0.000 0.978 72 D CA 0.866 54.818 54.000 -0.079 0.000 0.833 72 D CB -0.145 40.614 40.800 -0.068 0.000 0.961 72 D HN 0.295 nan 8.370 nan 0.000 0.470 73 I N 1.017 121.478 120.570 -0.181 0.000 2.179 73 I HA -0.304 3.866 4.170 -0.000 0.000 0.242 73 I C 2.226 178.164 176.117 -0.298 0.000 1.088 73 I CA 1.037 62.144 61.300 -0.322 0.000 1.357 73 I CB -0.353 37.282 38.000 -0.608 0.000 1.051 73 I HN -0.022 nan 8.210 nan 0.000 0.409 74 N N 0.736 119.320 118.700 -0.194 0.000 2.037 74 N HA -0.278 4.462 4.740 -0.000 0.000 0.196 74 N C 1.926 177.393 175.510 -0.072 0.000 1.034 74 N CA 1.793 54.795 53.050 -0.080 0.000 0.861 74 N CB -0.054 38.437 38.487 0.007 0.000 1.039 74 N HN 0.213 nan 8.380 nan 0.000 0.427 75 Q N -0.422 119.338 119.800 -0.067 0.000 2.084 75 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 75 Q C 1.979 177.945 176.000 -0.057 0.000 0.978 75 Q CA 1.202 56.975 55.803 -0.050 0.000 0.844 75 Q CB -0.382 28.330 28.738 -0.043 0.000 0.898 75 Q HN 0.595 nan 8.270 nan 0.000 0.426 76 Q N 0.243 119.996 119.800 -0.079 0.000 2.123 76 Q HA 0.015 4.354 4.340 -0.000 0.000 0.199 76 Q C 2.382 178.337 176.000 -0.075 0.000 0.966 76 Q CA 0.665 56.423 55.803 -0.075 0.000 0.845 76 Q CB -0.293 28.392 28.738 -0.087 0.000 0.907 76 Q HN 0.376 nan 8.270 nan 0.000 0.439 77 L N 0.169 121.333 121.223 -0.099 0.000 2.046 77 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 77 L C 2.376 179.219 176.870 -0.045 0.000 1.077 77 L CA 0.909 55.701 54.840 -0.080 0.000 0.747 77 L CB -0.521 41.478 42.059 -0.101 0.000 0.896 77 L HN 0.188 nan 8.230 nan 0.000 0.432 78 L N -0.735 120.465 121.223 -0.038 0.000 2.083 78 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 78 L C 2.737 179.594 176.870 -0.021 0.000 1.083 78 L CA 0.968 55.794 54.840 -0.022 0.000 0.752 78 L CB -0.551 41.497 42.059 -0.017 0.000 0.899 78 L HN 0.194 nan 8.230 nan 0.000 0.433 79 K N 0.031 120.415 120.400 -0.027 0.000 2.025 79 K HA -0.078 4.242 4.320 -0.000 0.000 0.207 79 K C 2.126 178.713 176.600 -0.022 0.000 1.049 79 K CA 1.014 57.287 56.287 -0.023 0.000 0.933 79 K CB -0.670 31.814 32.500 -0.026 0.000 0.714 79 K HN 0.132 nan 8.250 nan 0.000 0.438 80 V N 1.622 121.520 119.914 -0.027 0.000 2.343 80 V HA -0.228 3.892 4.120 -0.000 0.000 0.247 80 V C 2.451 178.535 176.094 -0.017 0.000 1.051 80 V CA 1.878 64.165 62.300 -0.023 0.000 1.036 80 V CB -0.853 30.953 31.823 -0.029 0.000 0.654 80 V HN 0.271 nan 8.190 nan 0.000 0.451 81 A N -0.063 122.747 122.820 -0.016 0.000 1.908 81 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 81 A C 2.002 179.581 177.584 -0.008 0.000 1.181 81 A CA 2.247 54.279 52.037 -0.010 0.000 0.627 81 A CB -0.635 18.361 19.000 -0.007 0.000 0.818 81 A HN 0.540 nan 8.150 nan 0.000 0.445 82 D N -0.130 120.265 120.400 -0.009 0.000 2.097 82 D HA -0.085 4.555 4.640 -0.000 0.000 0.197 82 D C 1.899 178.195 176.300 -0.007 0.000 0.984 82 D CA 1.059 55.054 54.000 -0.008 0.000 0.826 82 D CB -0.349 40.446 40.800 -0.008 0.000 0.973 82 D HN 0.519 nan 8.370 nan 0.000 0.460 83 I N 0.743 121.308 120.570 -0.009 0.000 2.118 83 I HA -0.275 3.895 4.170 -0.000 0.000 0.241 83 I C 2.407 178.520 176.117 -0.007 0.000 1.070 83 I CA 0.994 62.289 61.300 -0.009 0.000 1.327 83 I CB -0.232 37.761 38.000 -0.010 0.000 1.034 83 I HN -0.024 nan 8.210 nan 0.000 0.405 84 I N 0.381 120.947 120.570 -0.007 0.000 2.286 84 I HA -0.291 3.879 4.170 -0.000 0.000 0.248 84 I C 2.609 178.723 176.117 -0.004 0.000 1.115 84 I CA 1.346 62.642 61.300 -0.006 0.000 1.392 84 I CB -0.375 37.622 38.000 -0.006 0.000 1.065 84 I HN 0.315 nan 8.210 nan 0.000 0.418 85 E N 0.766 120.963 120.200 -0.004 0.000 2.058 85 E HA -0.342 4.008 4.350 -0.000 0.000 0.194 85 E C 2.171 178.770 176.600 -0.003 0.000 0.997 85 E CA 1.611 58.010 56.400 -0.003 0.000 0.801 85 E CB -0.001 29.697 29.700 -0.002 0.000 0.746 85 E HN 0.302 nan 8.360 nan 0.000 0.450 86 Q N 0.105 119.903 119.800 -0.003 0.000 2.084 86 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 86 Q C 2.017 178.015 176.000 -0.003 0.000 0.978 86 Q CA 2.379 58.180 55.803 -0.003 0.000 0.844 86 Q CB -0.558 28.178 28.738 -0.004 0.000 0.898 86 Q HN 0.261 nan 8.270 nan 0.000 0.426 87 T N 1.024 115.576 114.554 -0.003 0.000 2.684 87 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 87 T C 1.024 175.723 174.700 -0.002 0.000 1.036 87 T CA 1.529 63.627 62.100 -0.003 0.000 1.148 87 T CB -0.413 68.453 68.868 -0.004 0.000 0.863 87 T HN 0.374 nan 8.240 nan 0.000 0.436 88 D N 1.119 121.518 120.400 -0.002 0.000 2.144 88 D HA 0.041 4.681 4.640 -0.000 0.000 0.200 88 D C 2.291 178.590 176.300 -0.001 0.000 0.978 88 D CA 1.070 55.069 54.000 -0.001 0.000 0.833 88 D CB -0.460 40.339 40.800 -0.001 0.000 0.961 88 D HN 0.410 nan 8.370 nan 0.000 0.470 89 A N 0.918 123.737 122.820 -0.001 0.000 1.930 89 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 89 A C 1.783 179.366 177.584 -0.001 0.000 1.175 89 A CA 1.517 53.554 52.037 -0.001 0.000 0.627 89 A CB -0.300 18.699 19.000 -0.001 0.000 0.815 89 A HN 0.004 nan 8.150 nan 0.000 0.443 90 D N 0.009 120.408 120.400 -0.001 0.000 2.117 90 D HA -0.076 4.564 4.640 -0.000 0.000 0.198 90 D C 1.827 178.127 176.300 -0.001 0.000 0.982 90 D CA 1.011 55.010 54.000 -0.002 0.000 0.828 90 D CB -0.288 40.511 40.800 -0.002 0.000 0.967 90 D HN 0.508 nan 8.370 nan 0.000 0.464 91 I N 0.925 121.494 120.570 -0.001 0.000 2.252 91 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 91 I C 2.415 178.532 176.117 -0.001 0.000 1.102 91 I CA 0.884 62.184 61.300 -0.001 0.000 1.385 91 I CB -0.188 37.812 38.000 -0.001 0.000 1.064 91 I HN -0.076 nan 8.210 nan 0.000 0.414 92 A N -0.183 122.637 122.820 -0.001 0.000 1.883 92 A HA -0.257 4.062 4.320 -0.000 0.000 0.217 92 A C 2.500 180.084 177.584 -0.000 0.000 1.186 92 A CA 2.338 54.375 52.037 -0.000 0.000 0.624 92 A CB -0.867 18.133 19.000 -0.000 0.000 0.822 92 A HN 0.392 nan 8.150 nan 0.000 0.444 93 S N -1.110 114.590 115.700 -0.001 0.000 2.368 93 S HA -0.223 4.247 4.470 -0.000 0.000 0.225 93 S C 2.242 176.841 174.600 -0.001 0.000 1.030 93 S CA 1.836 60.035 58.200 -0.001 0.000 0.999 93 S CB -0.343 62.857 63.200 -0.001 0.000 0.844 93 S HN 0.619 nan 8.310 nan 0.000 0.459 94 Q N 1.090 120.889 119.800 -0.001 0.000 2.061 94 Q HA -0.060 4.280 4.340 -0.000 0.000 0.204 94 Q C 1.841 177.841 176.000 -0.001 0.000 0.984 94 Q CA 1.973 57.775 55.803 -0.001 0.000 0.846 94 Q CB -0.529 28.209 28.738 -0.001 0.000 0.902 94 Q HN 0.528 nan 8.270 nan 0.000 0.421 95 I N 0.557 121.127 120.570 -0.000 0.000 2.353 95 I HA -0.162 4.008 4.170 -0.000 0.000 0.248 95 I C 2.342 178.459 176.117 -0.000 0.000 1.119 95 I CA 1.602 62.902 61.300 -0.000 0.000 1.417 95 I CB -1.579 36.421 38.000 -0.000 0.000 1.078 95 I HN 0.424 nan 8.210 nan 0.000 0.421 96 S N 0.202 115.902 115.700 -0.000 0.000 2.377 96 S HA 0.046 4.516 4.470 -0.000 0.000 0.223 96 S C 1.420 176.020 174.600 -0.000 0.000 1.030 96 S CA 0.452 58.652 58.200 -0.000 0.000 0.970 96 S CB -0.871 62.329 63.200 -0.000 0.000 0.830 96 S HN 0.339 nan 8.310 nan 0.000 0.473 97 G N 0.000 108.800 108.800 -0.000 0.000 5.446 97 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 97 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 97 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 97 G HN 0.000 nan 8.290 nan 0.000 0.925