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 3huy_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAIQLAQEG KAEEALKIMR DATA SEQUENCE KAESLIDKAA KGSTLHKNAA ARRKSRLMRK VRQLLEAAGA PLIGGGLSA 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.304 176.300 0.006 0.000 0.893 8 R CA 0.000 56.103 56.100 0.005 0.000 0.921 8 R CB 0.000 30.303 30.300 0.005 0.000 0.687 9 N N 2.159 120.863 118.700 0.007 0.000 2.265 9 N HA 0.438 5.178 4.740 0.000 0.000 0.300 9 N C -0.836 174.680 175.510 0.009 0.000 1.148 9 N CA -0.654 52.402 53.050 0.010 0.000 0.772 9 N CB 2.732 41.227 38.487 0.013 0.000 1.434 9 N HN 0.024 nan 8.380 nan 0.000 0.481 10 L N -1.488 119.741 121.223 0.010 0.000 2.331 10 L HA 0.613 4.953 4.340 0.000 0.000 0.275 10 L C -0.072 176.806 176.870 0.013 0.000 1.022 10 L CA -0.585 54.260 54.840 0.010 0.000 0.812 10 L CB 1.500 43.563 42.059 0.007 0.000 1.257 10 L HN 0.280 nan 8.230 nan 0.000 0.435 11 S N 2.872 118.579 115.700 0.012 0.000 4.139 11 S HA 0.441 4.911 4.470 0.000 0.000 0.215 11 S C 0.745 175.354 174.600 0.015 0.000 1.390 11 S CA 0.142 58.350 58.200 0.014 0.000 0.885 11 S CB 0.316 63.522 63.200 0.010 0.000 1.560 11 S HN 0.811 nan 8.310 nan 0.000 0.449 12 A N 1.656 124.487 122.820 0.019 0.000 2.141 12 A HA 0.219 4.539 4.320 0.000 0.000 0.196 12 A C 1.379 178.982 177.584 0.031 0.000 1.502 12 A CA -0.227 51.821 52.037 0.018 0.000 1.075 12 A CB -0.247 18.759 19.000 0.011 0.000 1.217 12 A HN 0.600 nan 8.150 nan 0.000 0.477 13 L N -0.091 121.157 121.223 0.042 0.000 2.651 13 L HA 0.066 4.406 4.340 0.000 0.000 0.236 13 L C 1.609 178.535 176.870 0.092 0.000 1.173 13 L CA 2.026 56.913 54.840 0.079 0.000 0.843 13 L CB -1.353 40.755 42.059 0.082 0.000 0.964 13 L HN 0.404 nan 8.230 nan 0.000 0.454 14 K N 0.390 120.823 120.400 0.055 0.000 2.057 14 K HA -0.150 4.170 4.320 0.000 0.000 0.207 14 K C 2.115 178.751 176.600 0.061 0.000 1.049 14 K CA 0.827 57.140 56.287 0.043 0.000 0.931 14 K CB -0.048 32.468 32.500 0.026 0.000 0.714 14 K HN 0.245 nan 8.250 nan 0.000 0.440 15 R N 0.076 120.611 120.500 0.058 0.000 2.226 15 R HA -0.191 4.149 4.340 0.000 0.000 0.246 15 R C 2.035 178.398 176.300 0.106 0.000 1.161 15 R CA 1.526 57.659 56.100 0.056 0.000 0.997 15 R CB -0.666 29.652 30.300 0.029 0.000 0.870 15 R HN 0.609 nan 8.270 nan 0.000 0.465 16 H N -0.133 118.937 119.070 -0.000 0.000 2.306 16 H HA 0.066 4.622 4.556 0.000 0.000 0.307 16 H C 2.145 177.474 175.328 0.001 0.000 1.061 16 H CA 0.637 56.685 56.048 0.000 0.000 1.359 16 H CB 0.333 30.096 29.762 0.000 0.000 1.407 16 H HN -0.006 nan 8.280 nan 0.000 0.517 17 R N 0.349 120.887 120.500 0.064 0.000 2.133 17 R HA -0.237 4.103 4.340 0.000 0.000 0.245 17 R C 2.583 178.886 176.300 0.005 0.000 1.137 17 R CA 2.533 58.615 56.100 -0.029 0.000 0.947 17 R CB -0.130 30.162 30.300 -0.014 0.000 0.865 17 R HN 0.600 nan 8.270 nan 0.000 0.437 18 Q N -0.605 119.216 119.800 0.035 0.000 1.965 18 Q HA -0.151 4.189 4.340 0.000 0.000 0.200 18 Q C 2.156 178.183 176.000 0.045 0.000 0.981 18 Q CA 1.444 57.266 55.803 0.031 0.000 0.834 18 Q CB -0.419 28.337 28.738 0.030 0.000 0.900 18 Q HN 0.224 nan 8.270 nan 0.000 0.426 19 S N 0.834 116.579 115.700 0.075 0.000 2.457 19 S HA -0.271 4.199 4.470 0.000 0.000 0.269 19 S C 1.845 176.492 174.600 0.077 0.000 1.139 19 S CA 1.709 59.963 58.200 0.090 0.000 1.176 19 S CB -0.524 62.773 63.200 0.162 0.000 1.088 19 S HN 0.312 nan 8.310 nan 0.000 0.443 20 L N 0.856 122.124 121.223 0.075 0.000 1.921 20 L HA -0.181 4.159 4.340 0.000 0.000 0.219 20 L C 2.612 179.496 176.870 0.023 0.000 1.081 20 L CA 2.166 57.029 54.840 0.039 0.000 0.771 20 L CB -0.887 41.169 42.059 -0.006 0.000 0.888 20 L HN 0.321 nan 8.230 nan 0.000 0.433 21 K N -0.240 120.168 120.400 0.012 0.000 2.148 21 K HA -0.295 4.025 4.320 0.000 0.000 0.213 21 K C 2.187 178.797 176.600 0.015 0.000 1.050 21 K CA 1.847 58.139 56.287 0.010 0.000 0.932 21 K CB -0.351 32.154 32.500 0.007 0.000 0.717 21 K HN 0.303 nan 8.250 nan 0.000 0.462 22 R N 0.364 120.877 120.500 0.021 0.000 2.078 22 R HA -0.108 4.232 4.340 0.000 0.000 0.224 22 R C 2.508 178.822 176.300 0.023 0.000 1.149 22 R CA 1.561 57.675 56.100 0.023 0.000 0.916 22 R CB -0.426 29.890 30.300 0.026 0.000 0.821 22 R HN 0.208 nan 8.270 nan 0.000 0.434 23 R N 1.061 121.578 120.500 0.028 0.000 2.159 23 R HA -0.208 4.132 4.340 0.000 0.000 0.252 23 R C 2.289 178.601 176.300 0.021 0.000 1.144 23 R CA 1.859 57.975 56.100 0.026 0.000 0.961 23 R CB -0.517 29.803 30.300 0.033 0.000 0.877 23 R HN 0.256 nan 8.270 nan 0.000 0.444 24 L N 1.030 122.264 121.223 0.018 0.000 2.017 24 L HA -0.180 4.160 4.340 0.000 0.000 0.208 24 L C 2.382 179.260 176.870 0.012 0.000 1.073 24 L CA 1.898 56.745 54.840 0.013 0.000 0.745 24 L CB -1.037 41.027 42.059 0.009 0.000 0.894 24 L HN 0.357 nan 8.230 nan 0.000 0.432 25 R N 0.948 121.456 120.500 0.013 0.000 2.127 25 R HA -0.229 4.111 4.340 0.000 0.000 0.228 25 R C 1.847 178.156 176.300 0.014 0.000 1.125 25 R CA 2.356 58.464 56.100 0.012 0.000 0.904 25 R CB -0.606 29.702 30.300 0.014 0.000 0.831 25 R HN 0.769 nan 8.270 nan 0.000 0.431 26 N N 0.168 118.879 118.700 0.018 0.000 2.571 26 N HA -0.111 4.629 4.740 0.000 0.000 0.189 26 N C 1.562 177.082 175.510 0.017 0.000 1.154 26 N CA 0.179 53.241 53.050 0.019 0.000 0.907 26 N CB 0.070 38.573 38.487 0.028 0.000 0.977 26 N HN 0.212 nan 8.380 nan 0.000 0.449 27 K N 1.188 121.596 120.400 0.015 0.000 2.137 27 K HA 0.046 4.366 4.320 0.000 0.000 0.202 27 K C 1.919 178.525 176.600 0.009 0.000 1.052 27 K CA 0.748 57.042 56.287 0.013 0.000 0.961 27 K CB -0.042 32.465 32.500 0.013 0.000 0.741 27 K HN 0.200 nan 8.250 nan 0.000 0.452 28 A N 2.897 125.722 122.820 0.008 0.000 1.821 28 A HA -0.229 4.091 4.320 0.000 0.000 0.215 28 A C 1.995 179.582 177.584 0.005 0.000 1.216 28 A CA 2.293 54.333 52.037 0.006 0.000 0.615 28 A CB -0.755 18.248 19.000 0.005 0.000 0.862 28 A HN 0.483 nan 8.150 nan 0.000 0.450 29 K N -0.853 119.549 120.400 0.004 0.000 2.107 29 K HA -0.255 4.065 4.320 0.000 0.000 0.211 29 K C 1.858 178.459 176.600 0.001 0.000 1.049 29 K CA 1.668 57.956 56.287 0.002 0.000 0.927 29 K CB -0.320 32.181 32.500 0.001 0.000 0.714 29 K HN 0.165 nan 8.250 nan 0.000 0.452 30 K N 1.318 121.721 120.400 0.004 0.000 2.218 30 K HA -0.120 4.200 4.320 0.000 0.000 0.205 30 K C 2.249 178.851 176.600 0.003 0.000 1.046 30 K CA 1.953 58.243 56.287 0.005 0.000 0.933 30 K CB -0.282 32.223 32.500 0.009 0.000 0.728 30 K HN 0.499 nan 8.250 nan 0.000 0.454 31 S N -0.833 114.869 115.700 0.003 0.000 2.439 31 S HA 0.078 4.548 4.470 0.000 0.000 0.224 31 S C 2.191 176.792 174.600 0.001 0.000 1.029 31 S CA 0.651 58.853 58.200 0.003 0.000 0.946 31 S CB -0.017 63.185 63.200 0.003 0.000 0.797 31 S HN 0.227 nan 8.310 nan 0.000 0.504 32 A N 2.766 125.586 122.820 0.000 0.000 1.902 32 A HA 0.037 4.357 4.320 0.000 0.000 0.217 32 A C 2.177 179.760 177.584 -0.002 0.000 1.181 32 A CA 1.525 53.562 52.037 -0.001 0.000 0.623 32 A CB -0.807 18.192 19.000 -0.002 0.000 0.818 32 A HN 0.509 nan 8.150 nan 0.000 0.443 33 I N 0.222 120.791 120.570 -0.003 0.000 2.194 33 I HA -0.275 3.895 4.170 0.000 0.000 0.246 33 I C 2.236 178.352 176.117 -0.003 0.000 1.093 33 I CA 1.797 63.094 61.300 -0.004 0.000 1.355 33 I CB -1.385 36.612 38.000 -0.005 0.000 1.046 33 I HN 0.405 nan 8.210 nan 0.000 0.413 34 K N 0.643 121.042 120.400 -0.001 0.000 1.973 34 K HA -0.167 4.153 4.320 0.000 0.000 0.212 34 K C 2.138 178.738 176.600 -0.001 0.000 1.047 34 K CA 2.342 58.629 56.287 -0.000 0.000 0.937 34 K CB -0.718 31.782 32.500 0.001 0.000 0.721 34 K HN 0.482 nan 8.250 nan 0.000 0.440 35 T N 1.182 115.736 114.554 -0.000 0.000 2.684 35 T HA -0.137 4.213 4.350 0.000 0.000 0.267 35 T C 1.922 176.622 174.700 -0.001 0.000 1.036 35 T CA 0.990 63.089 62.100 -0.001 0.000 1.148 35 T CB -0.370 68.498 68.868 -0.000 0.000 0.863 35 T HN -0.033 nan 8.240 nan 0.000 0.436 36 L N 1.345 122.567 121.223 -0.002 0.000 2.261 36 L HA 0.001 4.341 4.340 0.000 0.000 0.216 36 L C 2.782 179.650 176.870 -0.003 0.000 1.114 36 L CA 1.323 56.161 54.840 -0.002 0.000 0.777 36 L CB -1.572 40.485 42.059 -0.003 0.000 0.910 36 L HN 0.410 nan 8.230 nan 0.000 0.440 37 S N -0.640 115.058 115.700 -0.002 0.000 2.371 37 S HA -0.061 4.409 4.470 0.000 0.000 0.221 37 S C 1.873 176.473 174.600 -0.002 0.000 1.036 37 S CA 0.573 58.772 58.200 -0.002 0.000 0.965 37 S CB 0.220 63.419 63.200 -0.002 0.000 0.845 37 S HN 0.409 nan 8.310 nan 0.000 0.475 38 K N 1.663 122.062 120.400 -0.001 0.000 1.978 38 K HA -0.113 4.207 4.320 0.000 0.000 0.214 38 K C 2.148 178.747 176.600 -0.001 0.000 1.049 38 K CA 1.239 57.526 56.287 -0.001 0.000 0.939 38 K CB -0.264 32.236 32.500 -0.000 0.000 0.721 38 K HN 0.132 nan 8.250 nan 0.000 0.441 39 K N 0.527 120.926 120.400 -0.001 0.000 2.228 39 K HA -0.234 4.086 4.320 0.000 0.000 0.205 39 K C 1.943 178.542 176.600 -0.001 0.000 1.045 39 K CA 1.380 57.666 56.287 -0.001 0.000 0.931 39 K CB -0.058 32.441 32.500 -0.001 0.000 0.727 39 K HN 0.250 nan 8.250 nan 0.000 0.458 40 A N 1.380 124.199 122.820 -0.002 0.000 1.843 40 A HA -0.063 4.258 4.320 0.000 0.000 0.213 40 A C 2.030 179.613 177.584 -0.001 0.000 1.239 40 A CA 1.120 53.156 52.037 -0.002 0.000 0.606 40 A CB -0.733 18.265 19.000 -0.002 0.000 0.903 40 A HN 0.474 nan 8.150 nan 0.000 0.455 41 I N -1.439 119.130 120.570 -0.001 0.000 2.623 41 I HA -0.292 3.878 4.170 0.000 0.000 0.261 41 I C 2.133 178.250 176.117 -0.001 0.000 1.204 41 I CA 2.369 63.669 61.300 -0.001 0.000 1.444 41 I CB -0.380 37.620 38.000 -0.001 0.000 1.094 41 I HN 0.412 nan 8.210 nan 0.000 0.451 42 Q N 2.415 122.214 119.800 -0.001 0.000 1.975 42 Q HA -0.192 4.148 4.340 0.000 0.000 0.205 42 Q C 2.024 178.024 176.000 -0.001 0.000 0.990 42 Q CA 2.515 58.318 55.803 -0.001 0.000 0.845 42 Q CB -0.849 27.889 28.738 -0.001 0.000 0.913 42 Q HN 0.715 nan 8.270 nan 0.000 0.420 43 L N 0.088 121.310 121.223 -0.001 0.000 2.093 43 L HA -0.007 4.333 4.340 0.000 0.000 0.208 43 L C 2.458 179.327 176.870 -0.001 0.000 1.085 43 L CA 0.848 55.688 54.840 -0.001 0.000 0.755 43 L CB -0.874 41.185 42.059 -0.001 0.000 0.904 43 L HN 0.327 nan 8.230 nan 0.000 0.435 44 A N -0.681 122.139 122.820 -0.001 0.000 2.131 44 A HA -0.238 4.082 4.320 0.000 0.000 0.220 44 A C 2.297 179.881 177.584 -0.001 0.000 1.158 44 A CA 1.476 53.512 52.037 -0.001 0.000 0.665 44 A CB -0.353 18.647 19.000 -0.001 0.000 0.795 44 A HN 0.383 nan 8.150 nan 0.000 0.460 45 Q N 0.331 120.131 119.800 -0.001 0.000 2.036 45 Q HA -0.068 4.272 4.340 0.000 0.000 0.195 45 Q C 0.975 176.974 176.000 -0.000 0.000 0.971 45 Q CA 1.413 57.216 55.803 -0.000 0.000 0.826 45 Q CB -0.181 28.556 28.738 -0.000 0.000 0.896 45 Q HN 0.737 nan 8.270 nan 0.000 0.449 46 E N 0.662 120.862 120.200 -0.000 0.000 1.998 46 E HA 0.157 4.507 4.350 0.000 0.000 0.257 46 E C -0.421 176.179 176.600 -0.001 0.000 1.038 46 E CA -0.312 56.088 56.400 -0.000 0.000 0.869 46 E CB -0.506 29.194 29.700 -0.000 0.000 1.135 46 E HN 0.415 nan 8.360 nan 0.000 0.430 47 G N 5.262 114.061 108.800 -0.001 0.000 2.549 47 G HA2 -0.236 3.724 3.960 0.000 0.000 0.316 47 G HA3 -0.236 3.724 3.960 0.000 0.000 0.316 47 G C 0.228 175.127 174.900 -0.001 0.000 0.391 47 G CA 0.388 45.488 45.100 -0.001 0.000 1.275 47 G HN 0.290 nan 8.290 nan 0.000 0.372 48 K N 0.604 121.004 120.400 -0.001 0.000 2.205 48 K HA 0.566 4.886 4.320 0.000 0.000 0.279 48 K C 1.145 177.744 176.600 -0.001 0.000 1.027 48 K CA 0.029 56.316 56.287 -0.001 0.000 0.932 48 K CB 1.414 33.913 32.500 -0.001 0.000 1.032 48 K HN 0.315 nan 8.250 nan 0.000 0.466 49 A N 2.352 125.172 122.820 -0.001 0.000 2.845 49 A HA -0.118 4.202 4.320 0.000 0.000 0.232 49 A C 1.618 179.202 177.584 -0.001 0.000 1.378 49 A CA 1.219 53.255 52.037 -0.001 0.000 1.130 49 A CB -0.620 18.380 19.000 -0.001 0.000 1.412 49 A HN 0.894 nan 8.150 nan 0.000 0.673 50 E N 0.174 120.373 120.200 -0.001 0.000 2.169 50 E HA -0.322 4.028 4.350 0.000 0.000 0.202 50 E C 1.777 178.376 176.600 -0.002 0.000 1.016 50 E CA 2.042 58.441 56.400 -0.001 0.000 0.817 50 E CB -0.357 29.342 29.700 -0.001 0.000 0.736 50 E HN 0.773 nan 8.360 nan 0.000 0.462 51 E N 0.065 120.264 120.200 -0.001 0.000 2.204 51 E HA -0.168 4.182 4.350 0.000 0.000 0.195 51 E C 2.041 178.640 176.600 -0.002 0.000 0.990 51 E CA 0.938 57.338 56.400 -0.001 0.000 0.821 51 E CB -0.237 29.463 29.700 -0.001 0.000 0.750 51 E HN 0.343 nan 8.360 nan 0.000 0.477 52 A N 2.008 124.828 122.820 -0.001 0.000 1.841 52 A HA -0.088 4.232 4.320 0.000 0.000 0.214 52 A C 2.305 179.888 177.584 -0.002 0.000 1.195 52 A CA 1.238 53.275 52.037 -0.002 0.000 0.611 52 A CB -0.756 18.243 19.000 -0.001 0.000 0.835 52 A HN 0.224 nan 8.150 nan 0.000 0.443 53 L N -0.361 120.861 121.223 -0.002 0.000 2.027 53 L HA -0.197 4.143 4.340 0.000 0.000 0.206 53 L C 2.591 179.460 176.870 -0.003 0.000 1.074 53 L CA 1.923 56.762 54.840 -0.002 0.000 0.745 53 L CB -0.473 41.584 42.059 -0.002 0.000 0.898 53 L HN 0.531 nan 8.230 nan 0.000 0.433 54 K N 0.616 121.015 120.400 -0.002 0.000 2.077 54 K HA -0.266 4.054 4.320 0.000 0.000 0.213 54 K C 2.085 178.683 176.600 -0.003 0.000 1.051 54 K CA 1.916 58.202 56.287 -0.003 0.000 0.929 54 K CB -0.101 32.398 32.500 -0.002 0.000 0.715 54 K HN 0.114 nan 8.250 nan 0.000 0.451 55 I N 1.604 122.172 120.570 -0.003 0.000 2.099 55 I HA -0.337 3.833 4.170 0.000 0.000 0.239 55 I C 2.671 178.786 176.117 -0.004 0.000 1.066 55 I CA 1.834 63.132 61.300 -0.003 0.000 1.324 55 I CB -1.362 36.636 38.000 -0.002 0.000 1.037 55 I HN 0.511 nan 8.210 nan 0.000 0.401 56 M N 0.621 120.219 119.600 -0.003 0.000 2.108 56 M HA -0.337 4.143 4.480 0.000 0.000 0.257 56 M C 2.468 178.765 176.300 -0.005 0.000 1.071 56 M CA 2.164 57.461 55.300 -0.004 0.000 1.093 56 M CB -0.250 32.348 32.600 -0.004 0.000 1.345 56 M HN 0.093 nan 8.290 nan 0.000 0.403 57 R N 0.615 121.112 120.500 -0.005 0.000 2.133 57 R HA -0.277 4.063 4.340 0.000 0.000 0.245 57 R C 2.110 178.407 176.300 -0.006 0.000 1.137 57 R CA 2.669 58.766 56.100 -0.005 0.000 0.947 57 R CB -0.433 29.865 30.300 -0.004 0.000 0.865 57 R HN 0.353 nan 8.270 nan 0.000 0.437 58 K N -0.131 120.265 120.400 -0.006 0.000 2.057 58 K HA -0.010 4.310 4.320 0.000 0.000 0.207 58 K C 1.766 178.362 176.600 -0.007 0.000 1.049 58 K CA 1.630 57.913 56.287 -0.006 0.000 0.931 58 K CB -0.539 31.958 32.500 -0.005 0.000 0.714 58 K HN 0.323 nan 8.250 nan 0.000 0.440 59 A N 1.054 123.870 122.820 -0.007 0.000 1.852 59 A HA -0.318 4.002 4.320 0.000 0.000 0.217 59 A C 2.137 179.715 177.584 -0.010 0.000 1.215 59 A CA 2.260 54.292 52.037 -0.008 0.000 0.641 59 A CB -1.158 17.838 19.000 -0.006 0.000 0.838 59 A HN 0.605 nan 8.150 nan 0.000 0.450 60 E N -0.554 119.640 120.200 -0.010 0.000 2.072 60 E HA -0.298 4.052 4.350 0.000 0.000 0.218 60 E C 2.246 178.836 176.600 -0.016 0.000 1.051 60 E CA 2.064 58.457 56.400 -0.013 0.000 0.880 60 E CB -0.333 29.361 29.700 -0.011 0.000 0.783 60 E HN 0.581 nan 8.360 nan 0.000 0.473 61 S N 0.183 115.875 115.700 -0.014 0.000 2.444 61 S HA -0.245 4.225 4.470 0.000 0.000 0.225 61 S C 2.081 176.670 174.600 -0.018 0.000 1.042 61 S CA 1.796 59.987 58.200 -0.015 0.000 1.132 61 S CB -0.799 62.395 63.200 -0.012 0.000 1.099 61 S HN 0.474 nan 8.310 nan 0.000 0.417 62 L N 0.640 121.855 121.223 -0.014 0.000 2.230 62 L HA -0.195 4.145 4.340 0.000 0.000 0.217 62 L C 2.150 179.008 176.870 -0.020 0.000 1.090 62 L CA 1.542 56.374 54.840 -0.014 0.000 0.771 62 L CB -0.345 41.708 42.059 -0.010 0.000 0.892 62 L HN 0.524 nan 8.230 nan 0.000 0.438 63 I N -0.669 119.888 120.570 -0.023 0.000 2.206 63 I HA -0.283 3.887 4.170 0.000 0.000 0.239 63 I C 1.908 177.997 176.117 -0.047 0.000 1.078 63 I CA 1.562 62.844 61.300 -0.030 0.000 1.367 63 I CB -0.348 37.636 38.000 -0.026 0.000 1.078 63 I HN 0.202 nan 8.210 nan 0.000 0.413 64 D N 1.084 121.456 120.400 -0.046 0.000 2.149 64 D HA -0.186 4.454 4.640 0.000 0.000 0.198 64 D C 2.140 178.400 176.300 -0.067 0.000 0.990 64 D CA 0.984 54.947 54.000 -0.062 0.000 0.839 64 D CB -0.080 40.694 40.800 -0.045 0.000 0.948 64 D HN 0.116 nan 8.370 nan 0.000 0.460 65 K N 0.474 120.848 120.400 -0.044 0.000 2.059 65 K HA -0.155 4.165 4.320 0.000 0.000 0.212 65 K C 2.079 178.654 176.600 -0.043 0.000 1.050 65 K CA 1.360 57.626 56.287 -0.035 0.000 0.927 65 K CB -0.482 32.005 32.500 -0.022 0.000 0.714 65 K HN 0.198 nan 8.250 nan 0.000 0.447 66 A N 1.131 123.922 122.820 -0.049 0.000 1.930 66 A HA 0.057 4.377 4.320 0.000 0.000 0.215 66 A C 2.375 179.889 177.584 -0.116 0.000 1.176 66 A CA 1.503 53.511 52.037 -0.048 0.000 0.632 66 A CB -0.448 18.534 19.000 -0.031 0.000 0.819 66 A HN 0.298 nan 8.150 nan 0.000 0.445 67 A N 0.251 122.962 122.820 -0.182 0.000 2.076 67 A HA -0.190 4.130 4.320 0.000 0.000 0.220 67 A C 2.030 179.268 177.584 -0.577 0.000 1.160 67 A CA 1.862 53.664 52.037 -0.391 0.000 0.653 67 A CB -0.385 18.467 19.000 -0.246 0.000 0.801 67 A HN 0.617 nan 8.150 nan 0.000 0.455 68 K N -0.353 119.905 120.400 -0.237 0.000 2.021 68 K HA 0.079 4.399 4.320 0.000 0.000 0.205 68 K C 1.812 178.452 176.600 0.066 0.000 1.047 68 K CA 0.565 56.797 56.287 -0.092 0.000 0.943 68 K CB -0.522 31.960 32.500 -0.029 0.000 0.725 68 K HN 0.392 nan 8.250 nan 0.000 0.439 69 G N 0.921 109.755 108.800 0.057 0.000 2.311 69 G HA2 -0.138 3.822 3.960 0.000 0.000 0.274 69 G HA3 -0.138 3.822 3.960 0.000 0.000 0.274 69 G C 0.660 175.740 174.900 0.301 0.000 1.511 69 G CA 0.311 45.493 45.100 0.137 0.000 1.041 69 G HN 0.245 nan 8.290 nan 0.000 0.527 70 S N -0.791 115.019 115.700 0.183 0.000 2.559 70 S HA 0.192 4.662 4.470 0.000 0.000 0.226 70 S C 1.234 175.937 174.600 0.171 0.000 1.000 70 S CA 0.158 58.440 58.200 0.137 0.000 0.948 70 S CB 0.427 63.654 63.200 0.044 0.000 0.870 70 S HN 0.574 nan 8.310 nan 0.000 0.497 71 T N 4.405 119.059 114.554 0.168 0.000 3.568 71 T HA 0.156 4.506 4.350 0.000 0.000 0.406 71 T C 0.774 175.560 174.700 0.144 0.000 1.191 71 T CA -0.417 61.746 62.100 0.106 0.000 1.041 71 T CB -0.282 68.617 68.868 0.051 0.000 1.593 71 T HN 0.283 nan 8.240 nan 0.000 0.529 72 L N 0.748 122.014 121.223 0.071 0.000 2.517 72 L HA 0.208 4.548 4.340 0.000 0.000 0.294 72 L C -0.063 176.860 176.870 0.088 0.000 1.264 72 L CA 0.623 55.503 54.840 0.066 0.000 0.839 72 L CB -0.819 41.251 42.059 0.018 0.000 1.098 72 L HN 0.641 nan 8.230 nan 0.000 0.525 73 H N 1.151 120.222 119.070 0.001 0.000 2.990 73 H HA 0.257 4.813 4.556 -0.000 0.000 0.336 73 H C 0.064 175.392 175.328 0.001 0.000 1.306 73 H CA 0.143 56.192 56.048 0.001 0.000 1.118 73 H CB 2.192 31.955 29.762 0.001 0.000 1.856 73 H HN 0.798 nan 8.280 nan 0.000 0.538 74 K N 0.598 121.073 120.400 0.124 0.000 1.830 74 K HA -0.374 3.946 4.320 0.000 0.000 0.112 74 K C 0.705 177.326 176.600 0.035 0.000 1.153 74 K CA 2.081 58.420 56.287 0.088 0.000 0.408 74 K CB -1.440 31.131 32.500 0.119 0.000 0.588 74 K HN 0.620 nan 8.250 nan 0.000 0.935 75 N N 1.982 120.705 118.700 0.038 0.000 2.405 75 N HA -0.098 4.642 4.740 0.000 0.000 0.189 75 N C 1.701 177.221 175.510 0.016 0.000 1.021 75 N CA 2.105 55.168 53.050 0.022 0.000 0.891 75 N CB -0.463 38.037 38.487 0.022 0.000 0.955 75 N HN 0.607 nan 8.380 nan 0.000 0.443 76 A N 0.731 123.565 122.820 0.022 0.000 1.855 76 A HA 0.254 4.574 4.320 0.000 0.000 0.213 76 A C 2.311 179.895 177.584 -0.001 0.000 1.195 76 A CA 1.348 53.394 52.037 0.015 0.000 0.610 76 A CB -1.010 18.007 19.000 0.028 0.000 0.837 76 A HN 0.274 nan 8.150 nan 0.000 0.444 77 A N -0.045 122.765 122.820 -0.016 0.000 2.024 77 A HA 0.127 4.447 4.320 0.000 0.000 0.220 77 A C 2.392 179.964 177.584 -0.020 0.000 1.164 77 A CA 2.113 54.131 52.037 -0.032 0.000 0.643 77 A CB -0.870 18.090 19.000 -0.066 0.000 0.806 77 A HN 0.964 nan 8.150 nan 0.000 0.451 78 A N -0.122 122.691 122.820 -0.012 0.000 1.832 78 A HA -0.142 4.178 4.320 0.000 0.000 0.214 78 A C 2.226 179.807 177.584 -0.004 0.000 1.200 78 A CA 1.710 53.743 52.037 -0.007 0.000 0.610 78 A CB -0.607 18.393 19.000 -0.001 0.000 0.842 78 A HN 0.540 nan 8.150 nan 0.000 0.444 79 R N -0.763 119.737 120.500 -0.001 0.000 2.103 79 R HA -0.199 4.141 4.340 0.000 0.000 0.242 79 R C 2.418 178.718 176.300 -0.001 0.000 1.142 79 R CA 1.681 57.782 56.100 0.001 0.000 0.960 79 R CB -0.241 30.061 30.300 0.004 0.000 0.858 79 R HN 0.398 nan 8.270 nan 0.000 0.439 80 R N 0.921 121.419 120.500 -0.003 0.000 2.103 80 R HA -0.162 4.178 4.340 0.000 0.000 0.234 80 R C 2.237 178.534 176.300 -0.005 0.000 1.132 80 R CA 2.139 58.236 56.100 -0.005 0.000 0.925 80 R CB -0.623 29.672 30.300 -0.008 0.000 0.842 80 R HN 0.356 nan 8.270 nan 0.000 0.430 81 K N 0.868 121.264 120.400 -0.008 0.000 2.002 81 K HA -0.109 4.211 4.320 0.000 0.000 0.209 81 K C 2.272 178.869 176.600 -0.005 0.000 1.048 81 K CA 1.841 58.124 56.287 -0.007 0.000 0.930 81 K CB -0.387 32.107 32.500 -0.010 0.000 0.714 81 K HN 0.262 nan 8.250 nan 0.000 0.438 82 S N 1.329 117.026 115.700 -0.004 0.000 2.392 82 S HA -0.235 4.235 4.470 0.000 0.000 0.232 82 S C 2.066 176.664 174.600 -0.002 0.000 1.041 82 S CA 1.348 59.547 58.200 -0.003 0.000 1.026 82 S CB -0.277 62.922 63.200 -0.001 0.000 0.845 82 S HN 0.259 nan 8.310 nan 0.000 0.465 83 R N 0.011 120.510 120.500 -0.002 0.000 2.075 83 R HA 0.274 4.614 4.340 0.000 0.000 0.220 83 R C 2.505 178.804 176.300 -0.002 0.000 1.118 83 R CA 0.759 56.858 56.100 -0.001 0.000 0.986 83 R CB -0.582 29.718 30.300 -0.001 0.000 0.884 83 R HN 0.309 nan 8.270 nan 0.000 0.439 84 L N 2.010 123.231 121.223 -0.003 0.000 1.951 84 L HA -0.241 4.099 4.340 0.000 0.000 0.222 84 L C 2.291 179.159 176.870 -0.003 0.000 1.078 84 L CA 2.305 57.143 54.840 -0.003 0.000 0.778 84 L CB -0.726 41.330 42.059 -0.004 0.000 0.893 84 L HN 0.307 nan 8.230 nan 0.000 0.436 85 M N -1.372 118.226 119.600 -0.003 0.000 2.374 85 M HA -0.163 4.317 4.480 0.000 0.000 0.264 85 M C 2.128 178.426 176.300 -0.002 0.000 1.067 85 M CA 1.523 56.821 55.300 -0.003 0.000 1.103 85 M CB -0.784 31.814 32.600 -0.004 0.000 1.402 85 M HN 0.180 nan 8.290 nan 0.000 0.444 86 R N 0.902 121.401 120.500 -0.002 0.000 2.193 86 R HA -0.124 4.216 4.340 0.000 0.000 0.229 86 R C 1.643 177.942 176.300 -0.001 0.000 1.110 86 R CA 1.373 57.473 56.100 -0.001 0.000 0.988 86 R CB 0.104 30.403 30.300 -0.001 0.000 0.871 86 R HN 0.293 nan 8.270 nan 0.000 0.458 87 K N -0.485 119.914 120.400 -0.001 0.000 2.102 87 K HA 0.062 4.382 4.320 0.000 0.000 0.206 87 K C 1.824 178.423 176.600 -0.001 0.000 1.031 87 K CA 1.063 57.349 56.287 -0.001 0.000 0.962 87 K CB -0.249 32.250 32.500 -0.001 0.000 0.811 87 K HN -0.061 nan 8.250 nan 0.000 0.453 88 V N 1.554 121.467 119.914 -0.001 0.000 2.252 88 V HA -0.395 3.725 4.120 0.000 0.000 0.255 88 V C 2.443 178.536 176.094 -0.001 0.000 1.071 88 V CA 2.530 64.829 62.300 -0.001 0.000 1.050 88 V CB -0.575 31.247 31.823 -0.002 0.000 0.654 88 V HN 0.325 nan 8.190 nan 0.000 0.448 89 R N -0.365 120.134 120.500 -0.001 0.000 2.082 89 R HA -0.158 4.182 4.340 0.000 0.000 0.234 89 R C 2.345 178.644 176.300 -0.001 0.000 1.136 89 R CA 1.630 57.729 56.100 -0.001 0.000 0.935 89 R CB -0.328 29.972 30.300 -0.001 0.000 0.842 89 R HN 0.567 nan 8.270 nan 0.000 0.430 90 Q N -0.027 119.773 119.800 -0.001 0.000 2.615 90 Q HA -0.134 4.206 4.340 0.000 0.000 0.220 90 Q C 1.312 177.312 176.000 -0.001 0.000 0.981 90 Q CA 0.850 56.653 55.803 -0.001 0.000 0.939 90 Q CB 0.243 28.980 28.738 -0.001 0.000 0.982 90 Q HN 0.488 nan 8.270 nan 0.000 0.550 91 L N -1.975 119.247 121.223 -0.001 0.000 2.658 91 L HA 0.079 4.419 4.340 0.000 0.000 0.201 91 L C 1.609 178.479 176.870 -0.001 0.000 1.050 91 L CA -0.050 54.790 54.840 -0.001 0.000 0.893 91 L CB -0.172 41.886 42.059 -0.001 0.000 1.503 91 L HN 0.057 nan 8.230 nan 0.000 0.485 92 L N 1.769 122.991 121.223 -0.001 0.000 2.642 92 L HA -0.118 4.222 4.340 0.000 0.000 0.236 92 L C 2.191 179.060 176.870 -0.001 0.000 1.169 92 L CA 0.612 55.452 54.840 -0.001 0.000 0.851 92 L CB -0.110 41.948 42.059 -0.001 0.000 0.968 92 L HN 0.404 nan 8.230 nan 0.000 0.453 93 E N -0.258 119.941 120.200 -0.001 0.000 2.460 93 E HA 0.002 4.352 4.350 0.000 0.000 0.200 93 E C 0.924 177.523 176.600 -0.001 0.000 1.011 93 E CA 0.416 56.816 56.400 -0.001 0.000 0.912 93 E CB 0.164 29.864 29.700 -0.001 0.000 0.953 93 E HN 0.239 nan 8.360 nan 0.000 0.494 94 A N 1.475 124.295 122.820 -0.000 0.000 3.051 94 A HA 0.529 4.849 4.320 0.000 0.000 0.257 94 A C 0.996 178.580 177.584 -0.000 0.000 1.785 94 A CA 0.597 52.634 52.037 -0.000 0.000 1.420 94 A CB -1.288 17.712 19.000 -0.000 0.000 1.063 94 A HN 0.769 nan 8.150 nan 0.000 0.630 95 A N -0.816 122.004 122.820 -0.000 0.000 3.194 95 A HA -0.085 4.234 4.320 0.000 0.000 0.235 95 A C 1.692 179.276 177.584 -0.001 0.000 1.339 95 A CA 1.427 53.464 52.037 -0.000 0.000 0.930 95 A CB -1.858 17.142 19.000 -0.000 0.000 1.101 95 A HN 1.792 nan 8.150 nan 0.000 0.713 96 G N -0.793 108.007 108.800 -0.001 0.000 2.547 96 G HA2 0.498 4.458 3.960 0.000 0.000 0.214 96 G HA3 0.498 4.458 3.960 0.000 0.000 0.214 96 G C 1.155 176.054 174.900 -0.001 0.000 1.254 96 G CA 2.070 47.170 45.100 -0.001 0.000 0.817 96 G HN 2.594 nan 8.290 nan 0.000 0.551 97 A N -0.744 122.076 122.820 -0.001 0.000 3.309 97 A HA 0.053 4.373 4.320 0.000 0.000 0.255 97 A C -1.464 176.119 177.584 -0.001 0.000 1.253 97 A CA 0.342 52.379 52.037 -0.001 0.000 0.735 97 A CB -1.805 17.195 19.000 -0.001 0.000 1.083 97 A HN 0.412 nan 8.150 nan 0.000 0.378 98 P HA 0.062 nan 4.420 nan 0.000 0.271 98 P C 1.190 178.489 177.300 -0.001 0.000 1.535 98 P CA 0.183 63.282 63.100 -0.001 0.000 0.820 98 P CB 0.025 31.724 31.700 -0.001 0.000 1.606 99 L N -0.423 120.799 121.223 -0.001 0.000 2.261 99 L HA -0.098 4.242 4.340 0.000 0.000 0.216 99 L C 0.600 177.470 176.870 -0.001 0.000 1.114 99 L CA 0.573 55.413 54.840 -0.001 0.000 0.777 99 L CB -0.263 41.795 42.059 -0.001 0.000 0.910 99 L HN -0.069 nan 8.230 nan 0.000 0.440 100 I N 0.813 121.383 120.570 -0.001 0.000 2.742 100 I HA -0.049 4.121 4.170 0.000 0.000 0.287 100 I C 1.437 177.554 176.117 -0.001 0.000 1.186 100 I CA 0.526 61.825 61.300 -0.001 0.000 1.417 100 I CB 0.228 38.228 38.000 -0.001 0.000 1.377 100 I HN -0.002 nan 8.210 nan 0.000 0.556 101 G N 6.030 114.829 108.800 -0.002 0.000 2.991 101 G HA2 0.392 4.352 3.960 0.000 0.000 0.262 101 G HA3 0.392 4.352 3.960 0.000 0.000 0.262 101 G C 0.520 175.419 174.900 -0.002 0.000 0.765 101 G CA -0.045 45.054 45.100 -0.002 0.000 2.051 101 G HN 0.868 nan 8.290 nan 0.000 0.602 102 G N -0.538 108.261 108.800 -0.002 0.000 2.667 102 G HA2 0.514 4.474 3.960 0.000 0.000 0.310 102 G HA3 0.514 4.474 3.960 0.000 0.000 0.310 102 G C 0.627 175.526 174.900 -0.003 0.000 1.259 102 G CA -0.363 44.736 45.100 -0.002 0.000 1.019 102 G HN 0.511 nan 8.290 nan 0.000 0.496 103 G N -0.436 108.362 108.800 -0.003 0.000 2.686 103 G HA2 0.382 4.342 3.960 0.000 0.000 0.280 103 G HA3 0.382 4.342 3.960 0.000 0.000 0.280 103 G C -0.267 174.631 174.900 -0.003 0.000 0.666 103 G CA 0.369 45.467 45.100 -0.004 0.000 2.114 103 G HN 0.807 nan 8.290 nan 0.000 0.553 104 L N 1.303 122.524 121.223 -0.003 0.000 2.795 104 L HA 0.366 4.706 4.340 0.000 0.000 0.260 104 L C -0.064 176.805 176.870 -0.002 0.000 0.935 104 L CA -0.723 54.115 54.840 -0.003 0.000 0.985 104 L CB 1.604 43.661 42.059 -0.002 0.000 1.433 104 L HN 0.248 nan 8.230 nan 0.000 0.447 105 S N 3.830 119.529 115.700 -0.002 0.000 2.505 105 S HA 0.719 5.189 4.470 0.000 0.000 0.276 105 S C 0.649 175.248 174.600 -0.001 0.000 1.274 105 S CA -0.065 58.134 58.200 -0.002 0.000 1.053 105 S CB 1.467 64.666 63.200 -0.002 0.000 0.919 105 S HN 0.896 nan 8.310 nan 0.000 0.490 106 A N 0.000 122.819 122.820 -0.001 0.000 2.254 106 A HA 0.000 4.320 4.320 0.000 0.000 0.244 106 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 106 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486