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 2etd_1_A DATA FIRST_RESID -1 DATA SEQUENCE HHXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXLVSL EQEVQEXYSQ DATA SEQUENCE IQNQLQRRAD LIPNLVETVX GYAAHEXEIL EEIANARAXL IGAXTPQESA DATA SEQUENCE QADAELSSAL SRLLAIAENY PNLXADANFR QLXDELAGTE NRIAVARRDY DATA SEQUENCE NEAVXXYNTA IXXXXXXXXX XXXGFEEXQY FEAXP 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.212 175.328 -0.193 0.000 0.993 -1 H CA 0.000 55.916 56.048 -0.219 0.000 1.023 -1 H CB 0.000 29.519 29.762 -0.405 0.000 1.292 36 V N 0.888 120.681 119.914 -0.202 0.000 2.287 36 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 36 V C 2.583 178.708 176.094 0.051 0.000 1.053 36 V CA 3.419 65.753 62.300 0.057 0.000 1.027 36 V CB -0.747 31.143 31.823 0.113 0.000 0.646 36 V HN 0.495 nan 8.190 nan 0.000 0.447 37 S N -0.485 115.234 115.700 0.033 0.000 2.406 37 S HA -0.038 4.432 4.470 -0.000 0.000 0.228 37 S C 2.071 176.700 174.600 0.050 0.000 1.020 37 S CA 1.435 59.664 58.200 0.049 0.000 0.965 37 S CB -0.434 62.804 63.200 0.065 0.000 0.798 37 S HN 0.623 nan 8.310 nan 0.000 0.488 38 L N 1.298 122.560 121.223 0.066 0.000 2.109 38 L HA 0.018 4.358 4.340 -0.000 0.000 0.207 38 L C 3.019 179.904 176.870 0.025 0.000 1.086 38 L CA 1.507 56.401 54.840 0.090 0.000 0.760 38 L CB -0.491 41.668 42.059 0.166 0.000 0.910 38 L HN 0.418 nan 8.230 nan 0.000 0.437 39 E N 0.100 120.296 120.200 -0.008 0.000 2.077 39 E HA -0.295 4.055 4.350 -0.000 0.000 0.193 39 E C 2.158 178.692 176.600 -0.109 0.000 0.989 39 E CA 1.298 57.562 56.400 -0.227 0.000 0.800 39 E CB 0.075 29.769 29.700 -0.010 0.000 0.746 39 E HN 0.454 nan 8.360 nan 0.000 0.452 40 Q N 0.179 119.971 119.800 -0.012 0.000 2.030 40 Q HA -0.213 4.127 4.340 -0.000 0.000 0.204 40 Q C 2.171 178.175 176.000 0.006 0.000 0.986 40 Q CA 1.586 57.395 55.803 0.010 0.000 0.843 40 Q CB 0.071 28.827 28.738 0.030 0.000 0.904 40 Q HN 0.234 nan 8.270 nan 0.000 0.420 41 E N -0.406 119.797 120.200 0.005 0.000 2.058 41 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 41 E C 2.115 178.728 176.600 0.022 0.000 0.997 41 E CA 1.419 57.828 56.400 0.015 0.000 0.801 41 E CB -0.227 29.481 29.700 0.014 0.000 0.746 41 E HN 0.238 nan 8.360 nan 0.000 0.450 42 V N 1.221 121.113 119.914 -0.037 0.000 2.282 42 V HA -0.325 3.795 4.120 -0.000 0.000 0.249 42 V C 2.662 178.838 176.094 0.136 0.000 1.057 42 V CA 2.389 64.673 62.300 -0.026 0.000 1.032 42 V CB -0.851 30.826 31.823 -0.244 0.000 0.645 42 V HN 0.299 nan 8.190 nan 0.000 0.447 43 Q N -0.490 119.345 119.800 0.059 0.000 2.119 43 Q HA -0.123 4.217 4.340 -0.000 0.000 0.201 43 Q C 1.229 177.302 176.000 0.121 0.000 0.972 43 Q CA 1.305 57.171 55.803 0.105 0.000 0.847 43 Q CB -0.236 28.530 28.738 0.046 0.000 0.903 43 Q HN 0.878 nan 8.270 nan 0.000 0.433 47 S N 0.722 116.351 115.700 -0.119 0.000 2.423 47 S HA -0.184 4.286 4.470 -0.000 0.000 0.231 47 S C 1.544 176.017 174.600 -0.212 0.000 1.014 47 S CA 1.493 59.584 58.200 -0.180 0.000 0.965 47 S CB -0.350 62.812 63.200 -0.065 0.000 0.785 47 S HN 0.657 nan 8.310 nan 0.000 0.495 48 Q N 1.002 120.699 119.800 -0.172 0.000 2.050 48 Q HA -0.017 4.323 4.340 -0.000 0.000 0.202 48 Q C 2.261 178.111 176.000 -0.249 0.000 0.980 48 Q CA 1.767 57.474 55.803 -0.161 0.000 0.840 48 Q CB -0.526 28.150 28.738 -0.103 0.000 0.898 48 Q HN 0.597 nan 8.270 nan 0.000 0.424 49 I N 0.930 121.268 120.570 -0.386 0.000 2.163 49 I HA -0.352 3.818 4.170 -0.000 0.000 0.243 49 I C 2.419 178.246 176.117 -0.483 0.000 1.085 49 I CA 1.515 62.496 61.300 -0.532 0.000 1.347 49 I CB -0.393 37.077 38.000 -0.883 0.000 1.044 49 I HN 0.287 nan 8.210 nan 0.000 0.408 50 Q N 0.464 119.925 119.800 -0.566 0.000 2.084 50 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 50 Q C 2.014 177.880 176.000 -0.224 0.000 0.978 50 Q CA 1.476 57.041 55.803 -0.396 0.000 0.844 50 Q CB -0.280 28.232 28.738 -0.377 0.000 0.898 50 Q HN 0.507 nan 8.270 nan 0.000 0.426 51 N N 0.359 118.940 118.700 -0.198 0.000 2.120 51 N HA -0.155 4.585 4.740 -0.000 0.000 0.188 51 N C 1.762 177.205 175.510 -0.111 0.000 1.024 51 N CA 1.086 54.059 53.050 -0.128 0.000 0.852 51 N CB -0.166 38.256 38.487 -0.109 0.000 1.003 51 N HN 0.245 nan 8.380 nan 0.000 0.424 52 Q N 0.551 120.271 119.800 -0.132 0.000 2.079 52 Q HA 0.061 4.401 4.340 -0.000 0.000 0.200 52 Q C 2.391 178.341 176.000 -0.083 0.000 0.974 52 Q CA 0.584 56.326 55.803 -0.102 0.000 0.840 52 Q CB -0.486 28.184 28.738 -0.113 0.000 0.898 52 Q HN 0.426 nan 8.270 nan 0.000 0.430 53 L N 0.628 121.791 121.223 -0.101 0.000 2.046 53 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 53 L C 2.580 179.425 176.870 -0.043 0.000 1.077 53 L CA 1.296 56.103 54.840 -0.055 0.000 0.747 53 L CB -0.402 41.625 42.059 -0.053 0.000 0.896 53 L HN 0.243 nan 8.230 nan 0.000 0.432 54 Q N 0.519 120.284 119.800 -0.059 0.000 2.084 54 Q HA -0.247 4.093 4.340 -0.000 0.000 0.202 54 Q C 2.183 178.162 176.000 -0.035 0.000 0.978 54 Q CA 1.678 57.455 55.803 -0.043 0.000 0.844 54 Q CB -0.116 28.591 28.738 -0.052 0.000 0.898 54 Q HN 0.142 nan 8.270 nan 0.000 0.426 55 R N -0.215 120.260 120.500 -0.041 0.000 2.092 55 R HA 0.046 4.386 4.340 -0.000 0.000 0.231 55 R C 2.118 178.402 176.300 -0.027 0.000 1.119 55 R CA 1.539 57.619 56.100 -0.034 0.000 0.970 55 R CB -0.169 30.107 30.300 -0.039 0.000 0.864 55 R HN 0.238 nan 8.270 nan 0.000 0.440 56 R N -0.509 119.976 120.500 -0.026 0.000 2.080 56 R HA -0.078 4.262 4.340 -0.000 0.000 0.236 56 R C 2.202 178.495 176.300 -0.010 0.000 1.137 56 R CA 1.725 57.815 56.100 -0.017 0.000 0.943 56 R CB -0.488 29.806 30.300 -0.010 0.000 0.846 56 R HN 0.319 nan 8.270 nan 0.000 0.431 57 A N 1.137 123.952 122.820 -0.009 0.000 1.933 57 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 57 A C 1.546 179.127 177.584 -0.005 0.000 1.175 57 A CA 1.877 53.911 52.037 -0.004 0.000 0.628 57 A CB -0.424 18.574 19.000 -0.003 0.000 0.814 57 A HN 0.221 nan 8.150 nan 0.000 0.444 58 D N -0.043 120.351 120.400 -0.010 0.000 2.144 58 D HA -0.095 4.545 4.640 -0.000 0.000 0.199 58 D C 1.787 178.083 176.300 -0.007 0.000 0.984 58 D CA 0.948 54.942 54.000 -0.010 0.000 0.834 58 D CB -0.284 40.508 40.800 -0.014 0.000 0.955 58 D HN 0.464 nan 8.370 nan 0.000 0.465 59 L N 0.310 121.528 121.223 -0.010 0.000 2.291 59 L HA -0.090 4.250 4.340 -0.000 0.000 0.214 59 L C 2.074 178.944 176.870 -0.000 0.000 1.120 59 L CA 0.068 54.903 54.840 -0.009 0.000 0.799 59 L CB -0.057 41.992 42.059 -0.017 0.000 0.925 59 L HN 0.020 nan 8.230 nan 0.000 0.446 60 I N 0.426 120.997 120.570 0.002 0.000 2.179 60 I HA -0.158 4.012 4.170 -0.000 0.000 0.242 60 I C -0.012 176.114 176.117 0.015 0.000 1.088 60 I CA 1.509 62.815 61.300 0.010 0.000 1.357 60 I CB -2.465 35.541 38.000 0.010 0.000 1.051 60 I HN 0.147 nan 8.210 nan 0.000 0.409 61 P HA -0.148 nan 4.420 nan 0.000 0.216 61 P C 1.582 178.892 177.300 0.015 0.000 1.150 61 P CA 1.458 64.564 63.100 0.010 0.000 0.843 61 P CB -0.077 31.626 31.700 0.005 0.000 0.787 62 N N -0.494 118.216 118.700 0.017 0.000 2.106 62 N HA -0.133 4.607 4.740 -0.000 0.000 0.188 62 N C 1.639 177.177 175.510 0.048 0.000 1.029 62 N CA 0.943 54.008 53.050 0.026 0.000 0.848 62 N CB -1.043 37.456 38.487 0.020 0.000 1.007 62 N HN -0.059 nan 8.380 nan 0.000 0.423 63 L N 0.806 122.060 121.223 0.052 0.000 1.990 63 L HA -0.137 4.202 4.340 -0.000 0.000 0.213 63 L C 2.330 179.261 176.870 0.101 0.000 1.072 63 L CA 1.429 56.324 54.840 0.093 0.000 0.755 63 L CB -0.868 41.232 42.059 0.069 0.000 0.889 63 L HN -0.004 nan 8.230 nan 0.000 0.432 64 V N -0.574 119.375 119.914 0.059 0.000 2.287 64 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 64 V C 2.699 178.807 176.094 0.023 0.000 1.053 64 V CA 1.906 64.229 62.300 0.038 0.000 1.027 64 V CB -0.665 31.170 31.823 0.019 0.000 0.646 64 V HN 0.524 nan 8.190 nan 0.000 0.447 65 E N -0.471 119.742 120.200 0.021 0.000 2.070 65 E HA -0.263 4.087 4.350 -0.000 0.000 0.197 65 E C 2.348 178.956 176.600 0.013 0.000 1.004 65 E CA 1.938 58.342 56.400 0.005 0.000 0.805 65 E CB -0.901 28.803 29.700 0.006 0.000 0.744 65 E HN 0.862 nan 8.360 nan 0.000 0.451 66 T N 0.569 115.161 114.554 0.063 0.000 2.746 66 T HA -0.072 4.278 4.350 -0.000 0.000 0.267 66 T C 1.396 176.165 174.700 0.115 0.000 1.039 66 T CA 0.957 63.127 62.100 0.116 0.000 1.142 66 T CB -0.228 68.768 68.868 0.213 0.000 0.866 66 T HN 0.110 nan 8.240 nan 0.000 0.444 70 Y N 0.845 121.047 120.300 -0.163 0.000 2.498 70 Y HA 0.651 5.201 4.550 -0.000 0.000 0.259 70 Y C 1.513 177.237 175.900 -0.294 0.000 1.086 70 Y CA 0.641 58.630 58.100 -0.186 0.000 1.287 70 Y CB 1.224 39.554 38.460 -0.217 0.000 1.146 70 Y HN 0.357 nan 8.280 nan 0.000 0.523 71 A N -0.412 122.259 122.820 -0.248 0.000 3.422 71 A HA 0.694 5.014 4.320 -0.000 0.000 0.271 71 A C 1.066 178.495 177.584 -0.258 0.000 1.104 71 A CA 0.163 51.935 52.037 -0.441 0.000 0.899 71 A CB -0.555 17.812 19.000 -1.056 0.000 1.309 71 A HN 0.182 nan 8.150 nan 0.000 0.580 72 A N 0.111 122.786 122.820 -0.241 0.000 2.024 72 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 72 A C 1.541 178.934 177.584 -0.317 0.000 1.164 72 A CA 1.710 53.565 52.037 -0.302 0.000 0.643 72 A CB -0.708 18.053 19.000 -0.398 0.000 0.806 72 A HN 0.771 nan 8.150 nan 0.000 0.451 73 H N -0.226 118.835 119.070 -0.014 0.000 2.539 73 H HA 0.133 4.689 4.556 -0.000 0.000 0.267 73 H C 0.208 175.550 175.328 0.022 0.000 0.982 73 H CA 0.334 56.392 56.048 0.017 0.000 1.146 73 H CB 0.179 29.971 29.762 0.049 0.000 1.382 73 H HN 0.488 nan 8.280 nan 0.000 0.577 77 I N 2.168 122.757 120.570 0.032 0.000 2.315 77 I HA -0.093 4.077 4.170 -0.000 0.000 0.248 77 I C 1.982 178.116 176.117 0.027 0.000 1.117 77 I CA 1.219 62.539 61.300 0.033 0.000 1.404 77 I CB -0.067 37.959 38.000 0.043 0.000 1.071 77 I HN 0.296 nan 8.210 nan 0.000 0.419 78 L N -0.098 121.136 121.223 0.018 0.000 2.046 78 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 78 L C 2.485 179.363 176.870 0.013 0.000 1.077 78 L CA 1.698 56.546 54.840 0.013 0.000 0.747 78 L CB -0.715 41.343 42.059 -0.002 0.000 0.896 78 L HN 0.341 nan 8.230 nan 0.000 0.432 79 E N 0.463 120.670 120.200 0.013 0.000 2.077 79 E HA -0.254 4.096 4.350 -0.000 0.000 0.193 79 E C 1.975 178.584 176.600 0.015 0.000 0.989 79 E CA 1.375 57.782 56.400 0.012 0.000 0.800 79 E CB 0.109 29.817 29.700 0.012 0.000 0.746 79 E HN 0.489 nan 8.360 nan 0.000 0.452 80 E N 0.197 120.409 120.200 0.019 0.000 2.077 80 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 80 E C 2.162 178.774 176.600 0.020 0.000 0.989 80 E CA 1.225 57.637 56.400 0.020 0.000 0.800 80 E CB -0.075 29.639 29.700 0.023 0.000 0.746 80 E HN 0.369 nan 8.360 nan 0.000 0.452 81 I N 1.037 121.621 120.570 0.023 0.000 2.163 81 I HA -0.267 3.903 4.170 -0.000 0.000 0.240 81 I C 2.549 178.677 176.117 0.018 0.000 1.081 81 I CA 1.003 62.318 61.300 0.024 0.000 1.353 81 I CB -0.297 37.721 38.000 0.030 0.000 1.054 81 I HN 0.085 nan 8.210 nan 0.000 0.407 82 A N 0.919 123.748 122.820 0.016 0.000 1.883 82 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 82 A C 2.053 179.644 177.584 0.011 0.000 1.186 82 A CA 2.128 54.172 52.037 0.012 0.000 0.624 82 A CB -0.797 18.209 19.000 0.009 0.000 0.822 82 A HN 0.419 nan 8.150 nan 0.000 0.444 83 N N 0.366 119.073 118.700 0.012 0.000 2.137 83 N HA -0.138 4.602 4.740 -0.000 0.000 0.190 83 N C 1.744 177.261 175.510 0.012 0.000 1.017 83 N CA 1.696 54.753 53.050 0.011 0.000 0.859 83 N CB -0.517 37.977 38.487 0.011 0.000 1.002 83 N HN 0.510 nan 8.380 nan 0.000 0.428 84 A N 0.600 123.428 122.820 0.013 0.000 1.970 84 A HA -0.017 4.303 4.320 -0.000 0.000 0.216 84 A C 2.224 179.817 177.584 0.015 0.000 1.170 84 A CA 0.727 52.772 52.037 0.014 0.000 0.645 84 A CB -0.301 18.709 19.000 0.016 0.000 0.816 84 A HN 0.198 nan 8.150 nan 0.000 0.447 85 R N 0.105 120.614 120.500 0.014 0.000 2.083 85 R HA -0.043 4.297 4.340 -0.000 0.000 0.237 85 R C 1.371 177.678 176.300 0.011 0.000 1.137 85 R CA 1.034 57.141 56.100 0.012 0.000 0.951 85 R CB -0.471 29.835 30.300 0.010 0.000 0.851 85 R HN 0.486 nan 8.270 nan 0.000 0.434 89 I N 0.708 121.288 120.570 0.017 0.000 2.226 89 I HA -0.081 4.089 4.170 -0.000 0.000 0.245 89 I C 2.143 178.270 176.117 0.017 0.000 1.100 89 I CA 1.977 63.285 61.300 0.013 0.000 1.374 89 I CB -1.700 36.305 38.000 0.009 0.000 1.057 89 I HN 0.447 nan 8.210 nan 0.000 0.413 90 G N -0.012 108.799 108.800 0.018 0.000 2.985 90 G HA2 0.301 4.261 3.960 -0.000 0.000 0.209 90 G HA3 0.301 4.261 3.960 -0.000 0.000 0.209 90 G C 0.926 175.842 174.900 0.026 0.000 1.165 90 G CA 0.462 45.573 45.100 0.019 0.000 0.776 90 G HN 0.462 nan 8.290 nan 0.000 0.541 94 P HA -0.066 nan 4.420 nan 0.000 0.215 94 P C 1.664 178.999 177.300 0.059 0.000 1.153 94 P CA 1.353 64.573 63.100 0.199 0.000 0.853 94 P CB 0.065 31.826 31.700 0.102 0.000 0.788 95 Q N -0.345 119.460 119.800 0.008 0.000 2.061 95 Q HA -0.209 4.131 4.340 -0.000 0.000 0.204 95 Q C 2.171 178.122 176.000 -0.081 0.000 0.984 95 Q CA 1.476 57.243 55.803 -0.059 0.000 0.846 95 Q CB -0.483 28.247 28.738 -0.012 0.000 0.902 95 Q HN 0.410 nan 8.270 nan 0.000 0.421 96 E N -0.128 120.059 120.200 -0.022 0.000 2.110 96 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 96 E C 2.068 178.662 176.600 -0.010 0.000 0.988 96 E CA 1.153 57.547 56.400 -0.011 0.000 0.804 96 E CB 0.057 29.766 29.700 0.016 0.000 0.745 96 E HN 0.149 nan 8.360 nan 0.000 0.458 97 S N 0.258 115.974 115.700 0.026 0.000 2.406 97 S HA -0.051 4.419 4.470 -0.000 0.000 0.228 97 S C 1.993 176.581 174.600 -0.021 0.000 1.020 97 S CA 0.738 58.993 58.200 0.091 0.000 0.965 97 S CB 0.032 63.409 63.200 0.296 0.000 0.798 97 S HN 0.361 nan 8.310 nan 0.000 0.488 98 A N 1.336 123.930 122.820 -0.377 0.000 1.872 98 A HA -0.121 4.199 4.320 -0.000 0.000 0.214 98 A C 2.082 179.509 177.584 -0.262 0.000 1.187 98 A CA 1.722 53.342 52.037 -0.696 0.000 0.614 98 A CB -0.824 17.462 19.000 -1.190 0.000 0.826 98 A HN 0.414 nan 8.150 nan 0.000 0.442 99 Q N 0.136 119.830 119.800 -0.178 0.000 2.077 99 Q HA -0.144 4.196 4.340 -0.000 0.000 0.206 99 Q C 2.017 177.991 176.000 -0.044 0.000 0.989 99 Q CA 2.538 58.289 55.803 -0.086 0.000 0.853 99 Q CB -0.636 28.067 28.738 -0.059 0.000 0.907 99 Q HN 0.566 nan 8.270 nan 0.000 0.418 100 A N -0.053 122.750 122.820 -0.028 0.000 1.933 100 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 100 A C 1.946 179.537 177.584 0.013 0.000 1.175 100 A CA 1.838 53.876 52.037 0.001 0.000 0.628 100 A CB -0.908 18.102 19.000 0.016 0.000 0.814 100 A HN 0.561 nan 8.150 nan 0.000 0.444 101 D N -0.458 119.955 120.400 0.022 0.000 2.178 101 D HA 0.041 4.681 4.640 -0.000 0.000 0.202 101 D C 1.970 178.290 176.300 0.032 0.000 0.974 101 D CA 1.281 55.312 54.000 0.051 0.000 0.841 101 D CB -0.128 40.747 40.800 0.125 0.000 0.953 101 D HN 0.339 nan 8.370 nan 0.000 0.478 102 A N 0.241 123.065 122.820 0.006 0.000 1.929 102 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 102 A C 2.059 179.647 177.584 0.008 0.000 1.176 102 A CA 1.196 53.236 52.037 0.005 0.000 0.628 102 A CB -0.467 18.523 19.000 -0.015 0.000 0.816 102 A HN 0.246 nan 8.150 nan 0.000 0.444 103 E N -0.660 119.543 120.200 0.005 0.000 2.077 103 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 103 E C 1.921 178.530 176.600 0.015 0.000 0.989 103 E CA 1.218 57.623 56.400 0.009 0.000 0.800 103 E CB -0.247 29.457 29.700 0.007 0.000 0.746 103 E HN 0.485 nan 8.360 nan 0.000 0.452 104 L N 0.908 122.141 121.223 0.018 0.000 2.017 104 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 104 L C 2.213 179.096 176.870 0.021 0.000 1.073 104 L CA 1.773 56.626 54.840 0.021 0.000 0.745 104 L CB -0.459 41.613 42.059 0.022 0.000 0.894 104 L HN -0.066 nan 8.230 nan 0.000 0.432 105 S N -1.290 114.423 115.700 0.022 0.000 2.368 105 S HA -0.211 4.259 4.470 -0.000 0.000 0.225 105 S C 2.124 176.736 174.600 0.021 0.000 1.030 105 S CA 1.426 59.639 58.200 0.021 0.000 0.999 105 S CB -0.493 62.722 63.200 0.025 0.000 0.844 105 S HN 0.624 nan 8.310 nan 0.000 0.459 106 S N 1.286 116.998 115.700 0.020 0.000 2.368 106 S HA -0.035 4.435 4.470 -0.000 0.000 0.225 106 S C 2.000 176.615 174.600 0.026 0.000 1.030 106 S CA 1.137 59.350 58.200 0.021 0.000 0.999 106 S CB -0.387 62.824 63.200 0.017 0.000 0.844 106 S HN 0.535 nan 8.310 nan 0.000 0.459 107 A N 1.111 123.947 122.820 0.027 0.000 1.968 107 A HA 0.187 4.507 4.320 -0.000 0.000 0.217 107 A C 2.157 179.766 177.584 0.041 0.000 1.169 107 A CA 0.902 52.959 52.037 0.032 0.000 0.638 107 A CB -0.567 18.451 19.000 0.029 0.000 0.812 107 A HN 0.565 nan 8.150 nan 0.000 0.446 108 L N -0.496 120.749 121.223 0.036 0.000 2.056 108 L HA -0.142 4.197 4.340 -0.000 0.000 0.207 108 L C 2.807 179.704 176.870 0.046 0.000 1.078 108 L CA 1.459 56.323 54.840 0.039 0.000 0.749 108 L CB -0.515 41.555 42.059 0.018 0.000 0.901 108 L HN 0.324 nan 8.230 nan 0.000 0.433 109 S N -0.327 115.395 115.700 0.037 0.000 2.368 109 S HA -0.147 4.323 4.470 -0.000 0.000 0.225 109 S C 2.022 176.653 174.600 0.051 0.000 1.030 109 S CA 1.128 59.351 58.200 0.039 0.000 0.999 109 S CB -0.213 63.005 63.200 0.030 0.000 0.844 109 S HN 0.369 nan 8.310 nan 0.000 0.459 110 R N 0.350 120.879 120.500 0.049 0.000 2.115 110 R HA 0.016 4.356 4.340 -0.000 0.000 0.230 110 R C 2.281 178.624 176.300 0.073 0.000 1.111 110 R CA 0.814 56.946 56.100 0.053 0.000 0.976 110 R CB -0.547 29.779 30.300 0.044 0.000 0.870 110 R HN 0.281 nan 8.270 nan 0.000 0.445 111 L N 1.034 122.308 121.223 0.086 0.000 2.046 111 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 111 L C 2.018 178.982 176.870 0.156 0.000 1.077 111 L CA 1.541 56.452 54.840 0.118 0.000 0.747 111 L CB -0.558 41.586 42.059 0.142 0.000 0.896 111 L HN 0.078 nan 8.230 nan 0.000 0.432 112 L N -0.319 120.997 121.223 0.155 0.000 2.083 112 L HA -0.088 4.252 4.340 -0.000 0.000 0.209 112 L C 2.525 179.467 176.870 0.121 0.000 1.083 112 L CA 1.945 56.887 54.840 0.170 0.000 0.752 112 L CB -1.092 41.035 42.059 0.115 0.000 0.899 112 L HN 0.341 nan 8.230 nan 0.000 0.433 113 A N -0.459 122.414 122.820 0.088 0.000 1.877 113 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 113 A C 2.268 179.896 177.584 0.074 0.000 1.186 113 A CA 1.974 54.051 52.037 0.067 0.000 0.620 113 A CB -0.823 18.208 19.000 0.051 0.000 0.822 113 A HN 0.424 nan 8.150 nan 0.000 0.443 114 I N 0.030 120.656 120.570 0.093 0.000 2.194 114 I HA -0.338 3.832 4.170 -0.000 0.000 0.246 114 I C 2.909 179.133 176.117 0.179 0.000 1.093 114 I CA 1.145 62.521 61.300 0.128 0.000 1.355 114 I CB -0.283 37.798 38.000 0.136 0.000 1.046 114 I HN 0.364 nan 8.210 nan 0.000 0.413 115 A N 0.165 123.067 122.820 0.137 0.000 2.024 115 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 115 A C 2.134 179.765 177.584 0.079 0.000 1.164 115 A CA 1.472 53.563 52.037 0.089 0.000 0.643 115 A CB -0.443 18.569 19.000 0.020 0.000 0.806 115 A HN 0.369 nan 8.150 nan 0.000 0.451 116 E N 0.770 121.006 120.200 0.060 0.000 2.219 116 E HA -0.173 4.177 4.350 -0.000 0.000 0.198 116 E C 1.147 177.719 176.600 -0.046 0.000 0.998 116 E CA 1.002 57.409 56.400 0.013 0.000 0.818 116 E CB -0.422 29.285 29.700 0.011 0.000 0.741 116 E HN 0.670 nan 8.360 nan 0.000 0.477 117 N N -0.176 118.468 118.700 -0.094 0.000 2.467 117 N HA -0.083 4.657 4.740 -0.000 0.000 0.184 117 N C -0.251 174.926 175.510 -0.555 0.000 1.106 117 N CA 0.395 53.254 53.050 -0.319 0.000 0.892 117 N CB 0.189 38.412 38.487 -0.440 0.000 0.969 117 N HN 0.206 nan 8.380 nan 0.000 0.454 118 Y N -0.037 120.220 120.300 -0.072 0.000 2.863 118 Y HA 0.337 4.886 4.550 -0.000 0.000 0.348 118 Y C -1.707 174.099 175.900 -0.156 0.000 1.028 118 Y CA -2.009 56.028 58.100 -0.105 0.000 1.213 118 Y CB 1.628 40.007 38.460 -0.134 0.000 1.120 118 Y HN -0.065 nan 8.280 nan 0.000 0.598 119 P HA -0.128 nan 4.420 nan 0.000 0.218 119 P C 1.039 178.275 177.300 -0.107 0.000 1.149 119 P CA 1.413 64.480 63.100 -0.055 0.000 0.817 119 P CB 0.536 32.213 31.700 -0.039 0.000 0.785 120 N N -0.488 118.131 118.700 -0.136 0.000 2.216 120 N HA -0.054 4.686 4.740 -0.000 0.000 0.183 120 N C 1.039 176.133 175.510 -0.694 0.000 1.017 120 N CA 0.334 53.234 53.050 -0.250 0.000 0.861 120 N CB -0.937 37.507 38.487 -0.071 0.000 0.986 120 N HN 0.149 nan 8.380 nan 0.000 0.428 124 D N 0.964 121.329 120.400 -0.058 0.000 2.487 124 D HA 0.443 5.083 4.640 -0.000 0.000 0.243 124 D C 1.405 177.779 176.300 0.123 0.000 1.154 124 D CA 0.808 54.830 54.000 0.037 0.000 0.876 124 D CB 1.169 41.983 40.800 0.023 0.000 1.161 124 D HN 0.438 nan 8.370 nan 0.000 0.478 125 A N 4.503 127.383 122.820 0.100 0.000 1.972 125 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 125 A C 2.020 179.654 177.584 0.083 0.000 1.169 125 A CA 1.274 53.358 52.037 0.078 0.000 0.635 125 A CB -0.526 18.509 19.000 0.057 0.000 0.810 125 A HN 0.823 nan 8.150 nan 0.000 0.446 126 N N -1.457 117.312 118.700 0.115 0.000 2.171 126 N HA -0.140 4.600 4.740 -0.000 0.000 0.184 126 N C 1.700 177.284 175.510 0.124 0.000 1.021 126 N CA 1.372 54.484 53.050 0.104 0.000 0.854 126 N CB -0.216 38.340 38.487 0.114 0.000 0.994 126 N HN 0.409 nan 8.380 nan 0.000 0.426 127 F N 2.327 122.295 119.950 0.030 0.000 2.102 127 F HA -0.054 4.473 4.527 0.000 0.000 0.298 127 F C 2.451 178.251 175.800 0.000 0.000 1.105 127 F CA 1.333 59.341 58.000 0.013 0.000 1.239 127 F CB -0.191 38.805 39.000 -0.007 0.000 0.991 127 F HN -0.059 nan 8.300 nan 0.000 0.474 128 R N -0.179 120.318 120.500 -0.005 0.000 2.075 128 R HA -0.199 4.141 4.340 -0.000 0.000 0.232 128 R C 2.340 178.558 176.300 -0.136 0.000 1.126 128 R CA 1.649 57.682 56.100 -0.112 0.000 0.963 128 R CB -0.712 29.591 30.300 0.005 0.000 0.858 128 R HN 0.453 nan 8.270 nan 0.000 0.435 129 Q N 0.816 120.577 119.800 -0.066 0.000 2.084 129 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 129 Q C 0.538 176.484 176.000 -0.090 0.000 0.978 129 Q CA 1.045 56.813 55.803 -0.057 0.000 0.844 129 Q CB 0.013 28.738 28.738 -0.020 0.000 0.898 129 Q HN 0.219 nan 8.270 nan 0.000 0.426 133 E N 1.140 121.297 120.200 -0.073 0.000 2.077 133 E HA -0.056 4.294 4.350 -0.000 0.000 0.193 133 E C 2.091 178.659 176.600 -0.053 0.000 0.989 133 E CA 0.812 57.180 56.400 -0.054 0.000 0.800 133 E CB 0.115 29.786 29.700 -0.047 0.000 0.746 133 E HN 0.230 nan 8.360 nan 0.000 0.452 134 L N 0.619 121.803 121.223 -0.065 0.000 2.046 134 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 134 L C 2.582 179.427 176.870 -0.043 0.000 1.077 134 L CA 1.101 55.910 54.840 -0.052 0.000 0.747 134 L CB -0.440 41.583 42.059 -0.060 0.000 0.896 134 L HN 0.145 nan 8.230 nan 0.000 0.432 135 A N 0.189 122.979 122.820 -0.050 0.000 1.908 135 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 135 A C 2.406 179.973 177.584 -0.027 0.000 1.181 135 A CA 1.777 53.792 52.037 -0.035 0.000 0.627 135 A CB -1.337 17.639 19.000 -0.040 0.000 0.818 135 A HN 0.455 nan 8.150 nan 0.000 0.445 136 G N -0.388 108.393 108.800 -0.032 0.000 2.440 136 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 136 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 136 G C 1.759 176.643 174.900 -0.027 0.000 1.154 136 G CA 2.165 47.248 45.100 -0.028 0.000 0.767 136 G HN 0.688 nan 8.290 nan 0.000 0.552 137 T N -0.711 113.825 114.554 -0.030 0.000 2.777 137 T HA -0.074 4.276 4.350 -0.000 0.000 0.266 137 T C 2.064 176.749 174.700 -0.025 0.000 1.040 137 T CA 1.697 63.778 62.100 -0.032 0.000 1.141 137 T CB -0.151 68.697 68.868 -0.033 0.000 0.868 137 T HN 0.298 nan 8.240 nan 0.000 0.444 138 E N 1.873 122.065 120.200 -0.013 0.000 2.072 138 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 138 E C 2.144 178.747 176.600 0.005 0.000 0.985 138 E CA 1.079 57.481 56.400 0.003 0.000 0.801 138 E CB -0.526 29.179 29.700 0.009 0.000 0.750 138 E HN 0.446 nan 8.360 nan 0.000 0.452 139 N N 0.158 118.856 118.700 -0.003 0.000 2.223 139 N HA -0.157 4.583 4.740 -0.000 0.000 0.185 139 N C 1.732 177.238 175.510 -0.008 0.000 1.016 139 N CA 1.087 54.136 53.050 -0.002 0.000 0.863 139 N CB -0.276 38.207 38.487 -0.006 0.000 0.983 139 N HN 0.057 nan 8.380 nan 0.000 0.429 140 R N 1.133 121.621 120.500 -0.019 0.000 2.073 140 R HA 0.165 4.505 4.340 -0.000 0.000 0.229 140 R C 2.050 178.325 176.300 -0.042 0.000 1.120 140 R CA 0.793 56.875 56.100 -0.031 0.000 0.967 140 R CB -0.638 29.637 30.300 -0.041 0.000 0.862 140 R HN 0.178 nan 8.270 nan 0.000 0.436 141 I N 0.603 121.146 120.570 -0.045 0.000 2.264 141 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 141 I C 2.270 178.374 176.117 -0.023 0.000 1.111 141 I CA 1.329 62.588 61.300 -0.069 0.000 1.382 141 I CB -0.399 37.577 38.000 -0.040 0.000 1.060 141 I HN 0.301 nan 8.210 nan 0.000 0.418 142 A N 0.472 123.302 122.820 0.017 0.000 1.865 142 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 142 A C 2.430 180.034 177.584 0.034 0.000 1.191 142 A CA 2.111 54.173 52.037 0.043 0.000 0.623 142 A CB -1.038 17.984 19.000 0.037 0.000 0.826 142 A HN 0.232 nan 8.150 nan 0.000 0.444 143 V N -0.157 119.765 119.914 0.013 0.000 2.261 143 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 143 V C 3.033 179.135 176.094 0.013 0.000 1.047 143 V CA 2.030 64.337 62.300 0.013 0.000 1.015 143 V CB -1.362 30.463 31.823 0.002 0.000 0.642 143 V HN 0.617 nan 8.190 nan 0.000 0.446 144 A N 0.222 123.031 122.820 -0.019 0.000 2.019 144 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 144 A C 2.417 179.999 177.584 -0.003 0.000 1.164 144 A CA 1.906 53.922 52.037 -0.035 0.000 0.644 144 A CB -0.574 18.360 19.000 -0.111 0.000 0.805 144 A HN 0.573 nan 8.150 nan 0.000 0.449 145 R N -0.378 120.121 120.500 -0.001 0.000 2.073 145 R HA -0.063 4.277 4.340 -0.000 0.000 0.229 145 R C 2.201 178.624 176.300 0.205 0.000 1.120 145 R CA 1.224 57.387 56.100 0.106 0.000 0.967 145 R CB -0.331 30.078 30.300 0.183 0.000 0.862 145 R HN 0.478 nan 8.270 nan 0.000 0.436 146 R N 0.544 121.123 120.500 0.132 0.000 2.073 146 R HA -0.111 4.229 4.340 -0.000 0.000 0.234 146 R C 1.848 178.211 176.300 0.106 0.000 1.134 146 R CA 1.810 57.976 56.100 0.110 0.000 0.952 146 R CB -0.313 30.028 30.300 0.068 0.000 0.850 146 R HN 0.355 nan 8.270 nan 0.000 0.433 147 D N -0.057 120.401 120.400 0.096 0.000 2.117 147 D HA -0.202 4.438 4.640 -0.000 0.000 0.197 147 D C 1.662 178.036 176.300 0.124 0.000 0.987 147 D CA 1.168 55.221 54.000 0.088 0.000 0.829 147 D CB -0.446 40.396 40.800 0.070 0.000 0.961 147 D HN 0.230 nan 8.370 nan 0.000 0.460 148 Y N 2.004 122.341 120.300 0.061 0.000 2.114 148 Y HA -0.190 4.360 4.550 0.000 0.000 0.284 148 Y C 1.804 177.792 175.900 0.146 0.000 1.143 148 Y CA 1.551 59.708 58.100 0.094 0.000 1.135 148 Y CB -0.364 38.162 38.460 0.110 0.000 0.980 148 Y HN -0.143 nan 8.280 nan 0.000 0.499 149 N N 0.644 119.408 118.700 0.105 0.000 2.309 149 N HA -0.174 4.566 4.740 -0.000 0.000 0.182 149 N C 1.829 177.411 175.510 0.119 0.000 1.018 149 N CA 1.407 54.554 53.050 0.161 0.000 0.876 149 N CB -0.409 38.260 38.487 0.304 0.000 0.972 149 N HN 0.666 nan 8.380 nan 0.000 0.434 150 E N 0.655 120.891 120.200 0.061 0.000 2.031 150 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 150 E C 1.786 178.394 176.600 0.013 0.000 0.994 150 E CA 1.157 57.583 56.400 0.043 0.000 0.800 150 E CB -0.040 29.681 29.700 0.035 0.000 0.752 150 E HN 0.296 nan 8.360 nan 0.000 0.447 151 A N 1.081 123.880 122.820 -0.036 0.000 1.933 151 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 151 A C 1.510 179.038 177.584 -0.092 0.000 1.175 151 A CA 0.876 52.880 52.037 -0.056 0.000 0.628 151 A CB -0.595 18.368 19.000 -0.061 0.000 0.814 151 A HN 0.173 nan 8.150 nan 0.000 0.444 156 N N 0.676 119.274 118.700 -0.170 0.000 2.137 156 N HA -0.149 4.591 4.740 -0.000 0.000 0.190 156 N C 1.463 176.862 175.510 -0.185 0.000 1.017 156 N CA 2.428 55.347 53.050 -0.217 0.000 0.859 156 N CB -0.552 37.889 38.487 -0.077 0.000 1.002 156 N HN 0.587 nan 8.380 nan 0.000 0.428 157 T N 0.522 115.009 114.554 -0.111 0.000 2.746 157 T HA -0.043 4.307 4.350 -0.000 0.000 0.267 157 T C 1.910 176.538 174.700 -0.121 0.000 1.039 157 T CA 1.352 63.402 62.100 -0.083 0.000 1.142 157 T CB -0.323 68.519 68.868 -0.043 0.000 0.866 157 T HN 0.372 nan 8.240 nan 0.000 0.444 158 A N 1.588 124.306 122.820 -0.169 0.000 1.898 158 A HA 0.134 4.454 4.320 -0.000 0.000 0.216 158 A C 1.439 178.898 177.584 -0.209 0.000 1.181 158 A CA 0.712 52.645 52.037 -0.173 0.000 0.620 158 A CB -0.870 18.023 19.000 -0.179 0.000 0.819 158 A HN 0.715 nan 8.150 nan 0.000 0.442 173 F N 3.414 123.405 119.950 0.069 0.000 2.371 173 F HA 0.566 5.093 4.527 0.000 0.000 0.363 173 F C 0.294 176.163 175.800 0.114 0.000 1.122 173 F CA -0.872 57.210 58.000 0.137 0.000 1.129 173 F CB 1.110 40.187 39.000 0.129 0.000 1.173 173 F HN -0.070 nan 8.300 nan 0.000 0.489 174 E N 2.987 123.371 120.200 0.306 0.000 2.179 174 E HA 0.229 4.579 4.350 -0.000 0.000 0.275 174 E C -0.058 176.698 176.600 0.260 0.000 0.945 174 E CA -0.787 55.726 56.400 0.188 0.000 0.792 174 E CB 1.821 31.582 29.700 0.102 0.000 1.125 174 E HN 0.590 nan 8.360 nan 0.000 0.397 178 Y N 0.482 120.877 120.300 0.158 0.000 2.336 178 Y HA 0.237 4.787 4.550 -0.000 0.000 0.331 178 Y C 0.251 176.354 175.900 0.337 0.000 1.211 178 Y CA -0.094 58.153 58.100 0.245 0.000 1.346 178 Y CB 0.399 38.939 38.460 0.133 0.000 1.271 178 Y HN 0.511 nan 8.280 nan 0.000 0.538 179 F N 5.100 125.361 119.950 0.518 0.000 2.512 179 F HA 0.195 4.722 4.527 -0.000 0.000 0.350 179 F C -0.039 175.898 175.800 0.228 0.000 1.212 179 F CA -0.301 57.884 58.000 0.308 0.000 1.099 179 F CB -0.567 38.597 39.000 0.273 0.000 1.238 179 F HN 0.544 nan 8.300 nan 0.000 0.600 180 E N 3.875 123.998 120.200 -0.130 0.000 2.380 180 E HA 0.657 5.007 4.350 -0.000 0.000 0.281 180 E C -1.740 174.758 176.600 -0.171 0.000 0.999 180 E CA -1.301 55.027 56.400 -0.119 0.000 0.800 180 E CB 0.910 30.628 29.700 0.030 0.000 1.228 180 E HN 0.442 nan 8.360 nan 0.000 0.436 183 P HA 0.000 nan 4.420 nan 0.000 0.216 183 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 183 P CB 0.000 31.698 31.700 -0.004 0.000 0.726