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 1u0q_1_A DATA FIRST_RESID 2 DATA SEQUENCE VQLQESGGGL VQAGGSLRLS cAASGRTFST YAVGWFRQAP GKEREFVGYF DATA SEQUENCE TRGGRTYYAD SVKGRFTIAI DNAKNTVYLQ LKLDDTAVYY cAVRMPYSYD DATA SEQUENCE YWGQGTQVTV SS 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.809 176.094 -0.475 0.000 1.182 2 V CA 0.000 61.934 62.300 -0.610 0.000 1.235 2 V CB 0.000 31.144 31.823 -1.132 0.000 1.184 3 Q N 4.211 123.818 119.800 -0.322 0.000 2.271 3 Q HA 0.712 5.052 4.340 0.001 0.000 0.268 3 Q C -1.467 174.432 176.000 -0.168 0.000 1.021 3 Q CA -0.335 55.356 55.803 -0.187 0.000 0.802 3 Q CB 2.995 31.658 28.738 -0.126 0.000 1.282 3 Q HN 0.741 nan 8.270 nan 0.000 0.431 4 L N 1.718 122.888 121.223 -0.088 0.000 2.346 4 L HA 0.631 4.972 4.340 0.001 0.000 0.274 4 L C -0.360 176.515 176.870 0.009 0.000 1.007 4 L CA -0.946 53.861 54.840 -0.056 0.000 0.818 4 L CB 2.012 44.055 42.059 -0.026 0.000 1.284 4 L HN 0.427 nan 8.230 nan 0.000 0.424 5 Q N 1.920 121.732 119.800 0.021 0.000 2.263 5 Q HA 0.386 4.726 4.340 0.001 0.000 0.266 5 Q C -1.456 174.591 176.000 0.078 0.000 1.002 5 Q CA -0.484 55.349 55.803 0.051 0.000 0.790 5 Q CB 2.004 30.764 28.738 0.036 0.000 1.272 5 Q HN 0.515 nan 8.270 nan 0.000 0.435 6 E N 0.957 121.218 120.200 0.103 0.000 2.283 6 E HA 0.805 5.155 4.350 0.001 0.000 0.267 6 E C -0.776 175.905 176.600 0.135 0.000 1.045 6 E CA -0.289 56.206 56.400 0.159 0.000 0.884 6 E CB 1.526 31.353 29.700 0.211 0.000 1.106 6 E HN 0.652 nan 8.360 nan 0.000 0.408 7 S N -0.748 115.044 115.700 0.154 0.000 2.615 7 S HA 0.691 5.162 4.470 0.001 0.000 0.269 7 S C 0.479 175.127 174.600 0.080 0.000 1.161 7 S CA -0.392 57.867 58.200 0.098 0.000 0.817 7 S CB 1.425 64.675 63.200 0.083 0.000 1.131 7 S HN 0.998 nan 8.310 nan 0.000 0.467 8 G N -0.285 108.537 108.800 0.035 0.000 2.218 8 G HA2 0.059 4.019 3.960 0.001 0.000 0.216 8 G HA3 0.059 4.019 3.960 0.001 0.000 0.216 8 G C 0.751 175.628 174.900 -0.038 0.000 0.994 8 G CA 0.139 45.235 45.100 -0.007 0.000 0.637 8 G HN 1.669 nan 8.290 nan 0.000 0.505 9 G N -0.023 108.767 108.800 -0.015 0.000 2.614 9 G HA2 0.675 4.636 3.960 0.001 0.000 0.239 9 G HA3 0.675 4.636 3.960 0.001 0.000 0.239 9 G C 0.603 175.489 174.900 -0.023 0.000 1.240 9 G CA 1.030 46.116 45.100 -0.024 0.000 0.842 9 G HN 1.694 nan 8.290 nan 0.000 0.584 10 G N -0.949 107.836 108.800 -0.025 0.000 2.321 10 G HA2 0.390 4.350 3.960 0.001 0.000 0.296 10 G HA3 0.390 4.350 3.960 0.001 0.000 0.296 10 G C -1.538 173.352 174.900 -0.016 0.000 1.287 10 G CA -0.940 44.148 45.100 -0.019 0.000 0.846 10 G HN 0.834 nan 8.290 nan 0.000 0.508 11 L N 0.881 122.095 121.223 -0.014 0.000 2.276 11 L HA 0.770 5.111 4.340 0.001 0.000 0.286 11 L C -0.346 176.512 176.870 -0.020 0.000 1.061 11 L CA -0.888 53.947 54.840 -0.009 0.000 0.807 11 L CB 1.137 43.194 42.059 -0.004 0.000 1.177 11 L HN 0.517 nan 8.230 nan 0.000 0.429 12 V N 4.631 124.533 119.914 -0.019 0.000 2.823 12 V HA 0.380 4.501 4.120 0.001 0.000 0.312 12 V C -0.588 175.496 176.094 -0.017 0.000 1.072 12 V CA -0.597 61.686 62.300 -0.029 0.000 0.937 12 V CB 2.380 34.174 31.823 -0.049 0.000 1.013 12 V HN 0.855 nan 8.190 nan 0.000 0.430 13 Q N 3.489 123.277 119.800 -0.019 0.000 2.288 13 Q HA 0.662 5.002 4.340 0.001 0.000 0.254 13 Q C 0.100 176.094 176.000 -0.009 0.000 0.932 13 Q CA 0.564 56.360 55.803 -0.012 0.000 0.902 13 Q CB 1.382 30.111 28.738 -0.015 0.000 1.203 13 Q HN 1.182 nan 8.270 nan 0.000 0.415 14 A N 2.834 125.653 122.820 -0.001 0.000 2.565 14 A HA 0.408 4.728 4.320 0.001 0.000 0.237 14 A C 1.198 178.781 177.584 -0.003 0.000 1.053 14 A CA 0.725 52.764 52.037 0.004 0.000 0.755 14 A CB -0.745 18.260 19.000 0.007 0.000 0.980 14 A HN 1.463 nan 8.150 nan 0.000 0.506 15 G N 1.229 110.029 108.800 -0.000 0.000 2.217 15 G HA2 -0.016 3.945 3.960 0.001 0.000 0.246 15 G HA3 -0.016 3.945 3.960 0.001 0.000 0.246 15 G C 0.990 175.879 174.900 -0.017 0.000 0.990 15 G CA 0.587 45.683 45.100 -0.007 0.000 0.627 15 G HN 1.953 nan 8.290 nan 0.000 0.522 16 G N -0.436 108.350 108.800 -0.023 0.000 2.563 16 G HA2 0.621 4.582 3.960 0.001 0.000 0.283 16 G HA3 0.621 4.582 3.960 0.001 0.000 0.283 16 G C -0.037 174.828 174.900 -0.059 0.000 1.309 16 G CA 0.711 45.787 45.100 -0.041 0.000 1.022 16 G HN 0.940 nan 8.290 nan 0.000 0.501 17 S N -1.468 114.181 115.700 -0.085 0.000 2.599 17 S HA 0.717 5.187 4.470 0.001 0.000 0.294 17 S C -1.320 173.184 174.600 -0.160 0.000 1.094 17 S CA -0.400 57.723 58.200 -0.128 0.000 0.931 17 S CB 1.857 64.982 63.200 -0.124 0.000 1.093 17 S HN 0.653 nan 8.310 nan 0.000 0.488 18 L N 1.761 122.846 121.223 -0.231 0.000 2.545 18 L HA 0.596 4.937 4.340 0.001 0.000 0.258 18 L C -1.184 175.492 176.870 -0.323 0.000 0.942 18 L CA -0.334 54.357 54.840 -0.248 0.000 0.855 18 L CB 1.949 43.856 42.059 -0.252 0.000 1.374 18 L HN 0.737 nan 8.230 nan 0.000 0.411 19 R N 4.585 124.923 120.500 -0.270 0.000 2.393 19 R HA 0.754 5.094 4.340 0.001 0.000 0.315 19 R C -1.583 174.584 176.300 -0.221 0.000 0.952 19 R CA -0.584 55.345 56.100 -0.285 0.000 0.842 19 R CB 0.981 31.124 30.300 -0.262 0.000 1.163 19 R HN 0.763 nan 8.270 nan 0.000 0.450 20 L N 2.170 123.229 121.223 -0.274 0.000 2.375 20 L HA 0.531 4.871 4.340 0.001 0.000 0.268 20 L C -0.097 176.829 176.870 0.094 0.000 1.058 20 L CA -0.792 53.963 54.840 -0.142 0.000 0.803 20 L CB 2.035 43.902 42.059 -0.320 0.000 1.212 20 L HN 0.661 nan 8.230 nan 0.000 0.451 21 S N -0.100 115.752 115.700 0.253 0.000 2.568 21 S HA 0.458 4.928 4.470 0.001 0.000 0.293 21 S C -1.301 173.516 174.600 0.361 0.000 1.089 21 S CA -0.543 57.861 58.200 0.339 0.000 0.945 21 S CB 2.112 65.480 63.200 0.281 0.000 1.077 21 S HN 0.683 nan 8.310 nan 0.000 0.485 22 c N 3.106 121.868 118.600 0.270 0.000 2.407 22 c HA 0.817 5.387 4.570 0.001 0.000 0.328 22 c C 0.077 174.294 174.090 0.211 0.000 1.137 22 c CA -0.379 56.052 56.329 0.171 0.000 1.390 22 c CB -1.146 41.349 42.510 -0.025 0.000 1.989 22 c HN 0.966 nan 8.230 nan 0.000 0.432 23 A N 4.570 127.477 122.820 0.144 0.000 2.301 23 A HA 0.908 5.228 4.320 0.001 0.000 0.312 23 A C 0.073 177.630 177.584 -0.045 0.000 1.182 23 A CA 0.159 52.253 52.037 0.095 0.000 0.826 23 A CB 0.890 19.918 19.000 0.046 0.000 1.134 23 A HN 1.804 nan 8.150 nan 0.000 0.501 24 A N 1.387 124.051 122.820 -0.259 0.000 2.430 24 A HA 0.814 5.134 4.320 0.001 0.000 0.300 24 A C 0.266 177.621 177.584 -0.382 0.000 1.124 24 A CA -0.058 51.649 52.037 -0.550 0.000 0.766 24 A CB 0.928 19.054 19.000 -1.456 0.000 1.328 24 A HN 1.713 nan 8.150 nan 0.000 0.424 25 S N 0.270 115.770 115.700 -0.333 0.000 2.601 25 S HA 0.596 5.066 4.470 0.001 0.000 0.271 25 S C 1.111 175.592 174.600 -0.199 0.000 1.305 25 S CA 0.090 58.160 58.200 -0.217 0.000 1.022 25 S CB 0.745 63.837 63.200 -0.181 0.000 0.940 25 S HN 2.582 nan 8.310 nan 0.000 0.525 26 G N 2.354 111.081 108.800 -0.121 0.000 2.684 26 G HA2 -0.350 3.611 3.960 0.001 0.000 0.342 26 G HA3 -0.350 3.611 3.960 0.001 0.000 0.342 26 G C 0.358 175.215 174.900 -0.071 0.000 1.316 26 G CA 0.642 45.695 45.100 -0.079 0.000 0.994 26 G HN 0.833 nan 8.290 nan 0.000 0.541 27 R N 0.567 121.043 120.500 -0.039 0.000 2.586 27 R HA 0.285 4.625 4.340 0.001 0.000 0.306 27 R C 2.225 178.541 176.300 0.026 0.000 1.079 27 R CA 0.578 56.681 56.100 0.005 0.000 1.083 27 R CB -0.156 30.162 30.300 0.029 0.000 1.306 27 R HN 0.501 nan 8.270 nan 0.000 0.567 28 T N 0.686 115.194 114.554 -0.077 0.000 2.665 28 T HA -0.180 4.170 4.350 0.001 0.000 0.268 28 T C 1.191 175.973 174.700 0.137 0.000 1.035 28 T CA 1.561 63.623 62.100 -0.062 0.000 1.151 28 T CB -0.163 68.449 68.868 -0.427 0.000 0.862 28 T HN 0.340 nan 8.240 nan 0.000 0.438 29 F N 0.845 120.847 119.950 0.088 0.000 2.771 29 F HA 0.057 4.585 4.527 0.001 0.000 0.299 29 F C 2.432 178.301 175.800 0.114 0.000 1.177 29 F CA -0.338 57.726 58.000 0.107 0.000 1.450 29 F CB 0.026 39.067 39.000 0.069 0.000 1.114 29 F HN 0.115 nan 8.300 nan 0.000 0.587 30 S N -1.038 114.815 115.700 0.255 0.000 2.503 30 S HA -0.063 4.407 4.470 0.001 0.000 0.215 30 S C 1.970 176.643 174.600 0.121 0.000 1.003 30 S CA 1.161 59.458 58.200 0.162 0.000 0.910 30 S CB 0.020 63.286 63.200 0.110 0.000 0.790 30 S HN 0.473 nan 8.310 nan 0.000 0.514 31 T N -1.856 112.784 114.554 0.144 0.000 2.969 31 T HA 0.333 4.684 4.350 0.001 0.000 0.250 31 T C 0.123 174.817 174.700 -0.010 0.000 1.021 31 T CA -0.131 61.992 62.100 0.039 0.000 1.003 31 T CB -0.116 68.737 68.868 -0.025 0.000 1.040 31 T HN 0.146 nan 8.240 nan 0.000 0.492 32 Y N 1.447 121.815 120.300 0.113 0.000 2.496 32 Y HA 0.752 5.302 4.550 0.000 0.000 0.331 32 Y C 0.586 176.569 175.900 0.138 0.000 1.140 32 Y CA -1.245 56.933 58.100 0.129 0.000 1.166 32 Y CB 1.463 40.018 38.460 0.159 0.000 1.249 32 Y HN 0.282 nan 8.280 nan 0.000 0.479 33 A N 1.262 124.248 122.820 0.277 0.000 2.264 33 A HA 0.799 5.120 4.320 0.001 0.000 0.304 33 A C -1.186 176.516 177.584 0.197 0.000 1.100 33 A CA -0.559 51.541 52.037 0.105 0.000 0.839 33 A CB 0.598 19.631 19.000 0.055 0.000 1.121 33 A HN 0.492 nan 8.150 nan 0.000 0.496 34 V N 0.086 120.032 119.914 0.055 0.000 2.656 34 V HA 0.735 4.855 4.120 0.001 0.000 0.307 34 V C 0.516 176.742 176.094 0.221 0.000 1.051 34 V CA -0.037 62.345 62.300 0.137 0.000 0.893 34 V CB 1.709 33.500 31.823 -0.053 0.000 0.999 34 V HN 1.283 nan 8.190 nan 0.000 0.426 35 G N 1.898 110.891 108.800 0.322 0.000 2.519 35 G HA2 0.667 4.627 3.960 0.001 0.000 0.307 35 G HA3 0.667 4.627 3.960 0.001 0.000 0.307 35 G C -2.164 172.767 174.900 0.050 0.000 1.266 35 G CA -0.591 44.730 45.100 0.369 0.000 0.970 35 G HN 0.559 nan 8.290 nan 0.000 0.481 36 W N 0.223 121.535 121.300 0.019 0.000 2.632 36 W HA 0.730 5.391 4.660 0.001 0.000 0.328 36 W C -0.958 175.476 176.519 -0.141 0.000 1.044 36 W CA -0.484 56.908 57.345 0.079 0.000 1.225 36 W CB 2.159 31.678 29.460 0.098 0.000 1.396 36 W HN 0.312 nan 8.180 nan 0.000 0.499 37 F N 1.722 121.927 119.950 0.424 0.000 2.640 37 F HA 0.695 5.222 4.527 0.000 0.000 0.324 37 F C 0.060 176.054 175.800 0.323 0.000 1.077 37 F CA -1.433 56.769 58.000 0.337 0.000 0.965 37 F CB 2.012 41.240 39.000 0.381 0.000 1.351 37 F HN 0.246 nan 8.300 nan 0.000 0.487 38 R N 0.822 121.520 120.500 0.330 0.000 2.707 38 R HA 0.595 4.935 4.340 0.001 0.000 0.272 38 R C -1.986 174.372 176.300 0.097 0.000 1.011 38 R CA -1.046 55.062 56.100 0.014 0.000 0.893 38 R CB 2.224 32.175 30.300 -0.583 0.000 1.233 38 R HN 0.700 nan 8.270 nan 0.000 0.464 39 Q N 2.265 122.112 119.800 0.079 0.000 2.347 39 Q HA 0.545 4.886 4.340 0.001 0.000 0.265 39 Q C -1.337 174.683 176.000 0.032 0.000 1.024 39 Q CA -0.553 55.308 55.803 0.097 0.000 0.731 39 Q CB 2.059 30.908 28.738 0.186 0.000 1.245 39 Q HN 0.809 nan 8.270 nan 0.000 0.472 40 A N 4.712 127.543 122.820 0.018 0.000 2.304 40 A HA 0.609 4.929 4.320 0.001 0.000 0.271 40 A C -2.346 175.257 177.584 0.032 0.000 1.091 40 A CA -1.455 50.595 52.037 0.020 0.000 0.812 40 A CB -0.020 18.993 19.000 0.022 0.000 1.056 40 A HN 0.640 nan 8.150 nan 0.000 0.489 41 P HA 0.166 nan 4.420 nan 0.000 0.258 41 P C 1.019 178.334 177.300 0.025 0.000 1.172 41 P CA 2.183 65.301 63.100 0.030 0.000 0.762 41 P CB 0.296 32.014 31.700 0.029 0.000 0.764 42 G N 2.466 111.280 108.800 0.023 0.000 2.245 42 G HA2 -0.288 3.672 3.960 0.001 0.000 0.264 42 G HA3 -0.288 3.672 3.960 0.001 0.000 0.264 42 G C 0.248 175.158 174.900 0.017 0.000 0.985 42 G CA 0.146 45.256 45.100 0.018 0.000 0.625 42 G HN 0.525 nan 8.290 nan 0.000 0.536 43 K N 0.592 121.005 120.400 0.022 0.000 2.132 43 K HA 0.526 4.847 4.320 0.001 0.000 0.241 43 K C 0.221 176.835 176.600 0.023 0.000 1.000 43 K CA -0.722 55.579 56.287 0.023 0.000 0.911 43 K CB 1.183 33.700 32.500 0.028 0.000 1.093 43 K HN 0.323 nan 8.250 nan 0.000 0.460 44 E N 1.425 121.639 120.200 0.024 0.000 2.366 44 E HA 0.054 4.404 4.350 0.001 0.000 0.266 44 E C -0.282 176.345 176.600 0.044 0.000 1.051 44 E CA -0.330 56.082 56.400 0.019 0.000 0.884 44 E CB 1.026 30.737 29.700 0.019 0.000 1.006 44 E HN 0.257 nan 8.360 nan 0.000 0.417 45 R N 2.157 122.674 120.500 0.029 0.000 2.570 45 R HA -0.039 4.302 4.340 0.001 0.000 0.277 45 R C -0.293 176.122 176.300 0.191 0.000 1.039 45 R CA 0.507 56.658 56.100 0.085 0.000 1.065 45 R CB 0.366 30.645 30.300 -0.035 0.000 0.964 45 R HN 0.577 nan 8.270 nan 0.000 0.428 46 E N 4.030 124.398 120.200 0.279 0.000 2.369 46 E HA 0.177 4.527 4.350 0.001 0.000 0.270 46 E C -1.191 175.636 176.600 0.378 0.000 0.909 46 E CA -0.982 55.613 56.400 0.326 0.000 0.775 46 E CB 1.057 30.866 29.700 0.183 0.000 1.270 46 E HN 0.479 nan 8.360 nan 0.000 0.445 47 F N 2.208 122.220 119.950 0.103 0.000 2.518 47 F HA 0.137 4.664 4.527 0.000 0.000 0.359 47 F C 0.053 175.770 175.800 -0.138 0.000 1.118 47 F CA 0.235 58.028 58.000 -0.345 0.000 1.287 47 F CB 0.976 39.838 39.000 -0.230 0.000 1.132 47 F HN 0.310 nan 8.300 nan 0.000 0.587 48 V N 3.857 123.170 119.914 -1.001 0.000 2.948 48 V HA 0.464 4.584 4.120 0.001 0.000 0.234 48 V C 0.815 176.431 176.094 -0.796 0.000 1.205 48 V CA 0.501 62.468 62.300 -0.555 0.000 1.234 48 V CB 0.235 32.047 31.823 -0.019 0.000 1.020 48 V HN 1.002 nan 8.190 nan 0.000 0.491 49 G N -1.524 106.705 108.800 -0.951 0.000 2.646 49 G HA2 0.546 4.506 3.960 0.001 0.000 0.291 49 G HA3 0.546 4.506 3.960 0.001 0.000 0.291 49 G C -2.574 172.375 174.900 0.081 0.000 1.445 49 G CA -0.382 44.474 45.100 -0.406 0.000 0.814 49 G HN -0.051 nan 8.290 nan 0.000 0.495 50 Y N 0.336 120.767 120.300 0.219 0.000 2.477 50 Y HA 0.791 5.342 4.550 0.001 0.000 0.347 50 Y C -1.308 174.804 175.900 0.353 0.000 0.981 50 Y CA -1.562 56.770 58.100 0.388 0.000 1.033 50 Y CB 2.155 40.882 38.460 0.445 0.000 1.245 50 Y HN 0.665 nan 8.280 nan 0.000 0.455 51 F N 1.512 121.214 119.950 -0.413 0.000 2.900 51 F HA 0.613 5.140 4.527 0.000 0.000 0.375 51 F C 0.187 175.644 175.800 -0.573 0.000 1.258 51 F CA -0.382 57.420 58.000 -0.331 0.000 1.094 51 F CB 1.974 40.877 39.000 -0.161 0.000 1.505 51 F HN 0.429 nan 8.300 nan 0.000 0.510 52 T N -0.671 113.581 114.554 -0.503 0.000 3.092 52 T HA 0.232 4.582 4.350 0.001 0.000 0.273 52 T C 1.531 176.119 174.700 -0.186 0.000 0.898 52 T CA 0.518 62.413 62.100 -0.342 0.000 0.868 52 T CB 0.193 69.037 68.868 -0.039 0.000 1.228 52 T HN 0.558 nan 8.240 nan 0.000 0.555 53 R N 1.459 121.871 120.500 -0.147 0.000 2.061 53 R HA 0.324 4.664 4.340 0.001 0.000 0.230 53 R C 2.395 178.655 176.300 -0.066 0.000 1.140 53 R CA 1.847 57.912 56.100 -0.059 0.000 0.940 53 R CB -1.475 28.822 30.300 -0.006 0.000 0.839 53 R HN 0.400 nan 8.270 nan 0.000 0.429 54 G N -2.633 106.108 108.800 -0.099 0.000 3.062 54 G HA2 0.395 4.355 3.960 0.001 0.000 0.228 54 G HA3 0.395 4.355 3.960 0.001 0.000 0.228 54 G C 1.237 176.076 174.900 -0.102 0.000 1.094 54 G CA 0.689 45.749 45.100 -0.067 0.000 0.782 54 G HN 1.593 nan 8.290 nan 0.000 0.541 55 G N 0.914 109.556 108.800 -0.263 0.000 2.136 55 G HA2 -0.262 3.698 3.960 0.001 0.000 0.242 55 G HA3 -0.262 3.698 3.960 0.001 0.000 0.242 55 G C 0.593 175.396 174.900 -0.163 0.000 0.989 55 G CA 0.133 45.054 45.100 -0.299 0.000 0.682 55 G HN 0.799 nan 8.290 nan 0.000 0.522 56 R N 0.567 120.962 120.500 -0.174 0.000 2.539 56 R HA 0.584 4.924 4.340 0.001 0.000 0.275 56 R C 0.014 176.264 176.300 -0.083 0.000 1.077 56 R CA 0.507 56.547 56.100 -0.101 0.000 1.097 56 R CB 0.135 30.392 30.300 -0.072 0.000 1.018 56 R HN 0.636 nan 8.270 nan 0.000 0.483 57 T N -0.663 113.796 114.554 -0.159 0.000 2.908 57 T HA 0.629 4.979 4.350 0.001 0.000 0.290 57 T C -0.918 173.452 174.700 -0.550 0.000 1.034 57 T CA -0.732 61.271 62.100 -0.162 0.000 1.010 57 T CB 1.111 69.927 68.868 -0.087 0.000 1.068 57 T HN 0.502 nan 8.240 nan 0.000 0.481 58 Y N 0.029 120.139 120.300 -0.316 0.000 2.442 58 Y HA 0.643 5.193 4.550 0.000 0.000 0.344 58 Y C -1.062 174.626 175.900 -0.354 0.000 0.976 58 Y CA -1.365 56.635 58.100 -0.168 0.000 1.040 58 Y CB 1.791 40.328 38.460 0.129 0.000 1.228 58 Y HN 0.686 nan 8.280 nan 0.000 0.451 59 Y N 0.503 120.994 120.300 0.318 0.000 2.499 59 Y HA 0.734 5.284 4.550 0.001 0.000 0.347 59 Y C 0.193 176.204 175.900 0.185 0.000 0.987 59 Y CA -1.681 56.523 58.100 0.174 0.000 1.044 59 Y CB 1.612 40.118 38.460 0.077 0.000 1.245 59 Y HN 0.743 nan 8.280 nan 0.000 0.461 60 A N 1.474 124.433 122.820 0.231 0.000 2.445 60 A HA 0.108 4.429 4.320 0.001 0.000 0.242 60 A C 0.894 178.551 177.584 0.122 0.000 1.075 60 A CA -0.203 51.959 52.037 0.209 0.000 0.777 60 A CB 0.137 19.196 19.000 0.099 0.000 1.013 60 A HN 0.900 nan 8.150 nan 0.000 0.493 61 D N 1.200 121.664 120.400 0.105 0.000 2.221 61 D HA -0.165 4.476 4.640 0.001 0.000 0.204 61 D C 2.234 178.528 176.300 -0.010 0.000 0.982 61 D CA 1.914 55.946 54.000 0.053 0.000 0.857 61 D CB -0.194 40.636 40.800 0.051 0.000 0.934 61 D HN 0.710 nan 8.370 nan 0.000 0.475 62 S N 0.190 115.873 115.700 -0.029 0.000 2.442 62 S HA -0.117 4.353 4.470 0.001 0.000 0.236 62 S C 1.935 176.409 174.600 -0.210 0.000 1.007 62 S CA 1.318 59.464 58.200 -0.090 0.000 0.965 62 S CB -0.170 62.986 63.200 -0.074 0.000 0.773 62 S HN 0.259 nan 8.310 nan 0.000 0.504 63 V N -3.141 116.619 119.914 -0.257 0.000 3.451 63 V HA 0.453 4.573 4.120 0.001 0.000 0.288 63 V C 0.350 176.255 176.094 -0.315 0.000 1.502 63 V CA -0.580 61.419 62.300 -0.501 0.000 1.026 63 V CB -0.692 30.572 31.823 -0.932 0.000 0.840 63 V HN 0.256 nan 8.190 nan 0.000 0.437 64 K N 1.493 121.812 120.400 -0.134 0.000 2.491 64 K HA 0.353 4.673 4.320 0.001 0.000 0.279 64 K C 1.380 177.897 176.600 -0.139 0.000 1.026 64 K CA 1.554 57.787 56.287 -0.091 0.000 1.070 64 K CB 0.035 32.565 32.500 0.049 0.000 0.887 64 K HN 0.846 nan 8.250 nan 0.000 0.481 65 G N 4.031 112.709 108.800 -0.203 0.000 2.358 65 G HA2 -0.301 3.660 3.960 0.001 0.000 0.224 65 G HA3 -0.301 3.660 3.960 0.001 0.000 0.224 65 G C 0.990 175.813 174.900 -0.127 0.000 1.073 65 G CA 0.295 45.311 45.100 -0.139 0.000 0.635 65 G HN 0.678 nan 8.290 nan 0.000 0.509 66 R N -0.860 119.570 120.500 -0.116 0.000 2.175 66 R HA 0.369 4.709 4.340 0.001 0.000 0.202 66 R C 0.191 176.615 176.300 0.206 0.000 1.018 66 R CA 0.476 56.585 56.100 0.015 0.000 1.029 66 R CB 0.197 30.507 30.300 0.018 0.000 0.959 66 R HN 0.279 nan 8.270 nan 0.000 0.480 67 F N 1.177 120.943 119.950 -0.307 0.000 2.450 67 F HA 0.349 4.877 4.527 0.001 0.000 0.332 67 F C 0.561 176.037 175.800 -0.540 0.000 1.093 67 F CA -1.367 56.430 58.000 -0.337 0.000 1.003 67 F CB 1.805 40.656 39.000 -0.247 0.000 1.151 67 F HN -0.137 nan 8.300 nan 0.000 0.474 68 T N 0.949 115.396 114.554 -0.179 0.000 2.916 68 T HA 0.835 5.185 4.350 0.001 0.000 0.305 68 T C -0.809 173.927 174.700 0.060 0.000 1.119 68 T CA -0.711 61.330 62.100 -0.097 0.000 1.008 68 T CB 1.794 70.609 68.868 -0.088 0.000 1.129 68 T HN 0.346 nan 8.240 nan 0.000 0.480 69 I N 1.430 122.153 120.570 0.254 0.000 2.530 69 I HA 0.801 4.971 4.170 0.001 0.000 0.297 69 I C 0.158 176.241 176.117 -0.056 0.000 1.011 69 I CA -0.989 60.360 61.300 0.081 0.000 1.107 69 I CB 1.865 39.963 38.000 0.163 0.000 1.285 69 I HN 1.094 nan 8.210 nan 0.000 0.436 70 A N 5.779 128.474 122.820 -0.208 0.000 2.567 70 A HA 0.879 5.199 4.320 0.001 0.000 0.289 70 A C -1.669 175.618 177.584 -0.494 0.000 1.177 70 A CA -0.550 51.315 52.037 -0.288 0.000 0.694 70 A CB 1.860 20.867 19.000 0.012 0.000 1.292 70 A HN 0.674 nan 8.150 nan 0.000 0.425 71 I N 0.561 120.912 120.570 -0.364 0.000 2.686 71 I HA 0.422 4.593 4.170 0.001 0.000 0.295 71 I C -1.084 174.980 176.117 -0.087 0.000 1.114 71 I CA -0.716 60.370 61.300 -0.358 0.000 1.038 71 I CB 2.009 39.834 38.000 -0.291 0.000 1.238 71 I HN 0.935 nan 8.210 nan 0.000 0.420 72 D N 5.251 125.580 120.400 -0.117 0.000 2.371 72 D HA 0.053 4.694 4.640 0.001 0.000 0.242 72 D C 0.552 176.892 176.300 0.067 0.000 1.218 72 D CA -0.168 53.876 54.000 0.073 0.000 0.945 72 D CB 0.450 41.300 40.800 0.084 0.000 1.137 72 D HN 0.424 nan 8.370 nan 0.000 0.464 73 N N 0.260 119.010 118.700 0.084 0.000 2.104 73 N HA -0.167 4.573 4.740 0.001 0.000 0.190 73 N C 1.582 177.131 175.510 0.065 0.000 1.024 73 N CA 1.881 54.973 53.050 0.070 0.000 0.853 73 N CB -0.629 37.895 38.487 0.062 0.000 1.008 73 N HN 0.666 nan 8.380 nan 0.000 0.424 74 A N 0.608 123.467 122.820 0.064 0.000 2.119 74 A HA -0.003 4.317 4.320 0.001 0.000 0.216 74 A C 0.649 178.279 177.584 0.076 0.000 1.152 74 A CA 0.452 52.526 52.037 0.061 0.000 0.708 74 A CB -0.205 18.826 19.000 0.053 0.000 0.805 74 A HN 0.339 nan 8.150 nan 0.000 0.460 75 K N -1.225 119.228 120.400 0.088 0.000 3.167 75 K HA -0.152 4.168 4.320 0.001 0.000 0.272 75 K C -0.225 176.507 176.600 0.221 0.000 1.137 75 K CA 0.772 57.143 56.287 0.141 0.000 0.800 75 K CB -1.720 30.870 32.500 0.150 0.000 1.253 75 K HN 0.570 nan 8.250 nan 0.000 0.497 76 N N 0.083 118.884 118.700 0.169 0.000 2.197 76 N HA 0.027 4.767 4.740 0.001 0.000 0.201 76 N C -0.463 175.192 175.510 0.242 0.000 1.148 76 N CA 0.480 53.621 53.050 0.153 0.000 0.883 76 N CB 1.164 39.680 38.487 0.049 0.000 1.012 76 N HN 0.152 nan 8.380 nan 0.000 0.507 77 T N 0.514 115.163 114.554 0.159 0.000 2.971 77 T HA 0.409 4.760 4.350 0.001 0.000 0.304 77 T C -0.506 173.926 174.700 -0.447 0.000 1.038 77 T CA -0.401 61.684 62.100 -0.026 0.000 1.007 77 T CB 2.947 71.708 68.868 -0.178 0.000 1.055 77 T HN -0.349 nan 8.240 nan 0.000 0.451 78 V N 3.444 123.069 119.914 -0.481 0.000 2.513 78 V HA 0.574 4.695 4.120 0.001 0.000 0.299 78 V C -1.246 174.652 176.094 -0.328 0.000 1.035 78 V CA -0.826 61.102 62.300 -0.621 0.000 0.889 78 V CB 1.221 32.613 31.823 -0.718 0.000 0.988 78 V HN 0.804 nan 8.190 nan 0.000 0.440 79 Y N 4.133 124.411 120.300 -0.038 0.000 2.487 79 Y HA 0.727 5.277 4.550 0.001 0.000 0.337 79 Y C -0.235 175.571 175.900 -0.156 0.000 1.076 79 Y CA -1.331 56.750 58.100 -0.031 0.000 1.115 79 Y CB 1.607 39.999 38.460 -0.114 0.000 1.235 79 Y HN 0.461 nan 8.280 nan 0.000 0.468 80 L N 3.070 124.136 121.223 -0.262 0.000 2.353 80 L HA 0.494 4.835 4.340 0.001 0.000 0.270 80 L C -0.772 175.757 176.870 -0.569 0.000 1.003 80 L CA -0.693 53.731 54.840 -0.693 0.000 0.862 80 L CB 0.977 42.048 42.059 -1.646 0.000 1.221 80 L HN 0.701 nan 8.230 nan 0.000 0.430 81 Q N 4.055 123.607 119.800 -0.414 0.000 2.260 81 Q HA 0.836 5.176 4.340 0.001 0.000 0.242 81 Q C -1.722 173.934 176.000 -0.572 0.000 0.932 81 Q CA 0.002 55.560 55.803 -0.409 0.000 0.891 81 Q CB 1.330 29.911 28.738 -0.262 0.000 1.222 81 Q HN 0.752 nan 8.270 nan 0.000 0.453 82 L N 1.987 123.242 121.223 0.052 0.000 2.672 82 L HA 0.489 4.830 4.340 0.001 0.000 0.256 82 L C -0.988 175.916 176.870 0.057 0.000 0.946 82 L CA -0.758 54.134 54.840 0.086 0.000 0.889 82 L CB 2.341 44.428 42.059 0.045 0.000 1.441 82 L HN 0.619 nan 8.230 nan 0.000 0.418 83 K N 1.402 121.843 120.400 0.069 0.000 2.238 83 K HA 0.548 4.869 4.320 0.001 0.000 0.239 83 K C 0.570 177.201 176.600 0.052 0.000 0.987 83 K CA -0.862 55.450 56.287 0.042 0.000 0.857 83 K CB 2.143 34.657 32.500 0.024 0.000 1.154 83 K HN 0.444 nan 8.250 nan 0.000 0.439 84 L N 1.005 122.250 121.223 0.037 0.000 2.083 84 L HA -0.200 4.141 4.340 0.001 0.000 0.209 84 L C 1.614 178.516 176.870 0.052 0.000 1.083 84 L CA 1.356 56.220 54.840 0.040 0.000 0.752 84 L CB -0.446 41.629 42.059 0.027 0.000 0.899 84 L HN 0.775 nan 8.230 nan 0.000 0.433 85 D N -1.615 118.812 120.400 0.045 0.000 2.352 85 D HA -0.147 4.494 4.640 0.001 0.000 0.232 85 D C 1.008 177.353 176.300 0.075 0.000 1.055 85 D CA 0.417 54.445 54.000 0.048 0.000 0.891 85 D CB -0.319 40.498 40.800 0.027 0.000 0.897 85 D HN 0.232 nan 8.370 nan 0.000 0.529 86 D N 0.050 120.520 120.400 0.117 0.000 2.340 86 D HA -0.011 4.630 4.640 0.001 0.000 0.220 86 D C 0.028 176.494 176.300 0.276 0.000 1.039 86 D CA 0.307 54.442 54.000 0.225 0.000 0.866 86 D CB 0.091 41.069 40.800 0.297 0.000 0.913 86 D HN 0.106 nan 8.370 nan 0.000 0.523 87 T N 1.427 116.082 114.554 0.169 0.000 2.867 87 T HA 0.439 4.789 4.350 0.001 0.000 0.297 87 T C 0.240 175.021 174.700 0.135 0.000 0.989 87 T CA 0.119 62.313 62.100 0.156 0.000 1.159 87 T CB 0.886 69.809 68.868 0.091 0.000 0.928 87 T HN 0.178 nan 8.240 nan 0.000 0.538 88 A N 3.033 125.951 122.820 0.164 0.000 2.441 88 A HA 0.531 4.852 4.320 0.001 0.000 0.295 88 A C -1.288 176.324 177.584 0.048 0.000 0.992 88 A CA -0.826 51.231 52.037 0.034 0.000 0.603 88 A CB 0.553 19.474 19.000 -0.132 0.000 1.385 88 A HN 0.559 nan 8.150 nan 0.000 0.470 89 V N 1.189 121.080 119.914 -0.039 0.000 2.432 89 V HA 0.452 4.572 4.120 0.001 0.000 0.275 89 V C -1.000 174.972 176.094 -0.203 0.000 1.043 89 V CA -0.007 62.244 62.300 -0.082 0.000 0.925 89 V CB 0.588 32.318 31.823 -0.155 0.000 0.985 89 V HN 0.639 nan 8.190 nan 0.000 0.466 90 Y N 4.496 124.755 120.300 -0.069 0.000 2.320 90 Y HA 0.585 5.136 4.550 0.001 0.000 0.334 90 Y C -0.327 175.636 175.900 0.106 0.000 1.055 90 Y CA -0.488 57.704 58.100 0.154 0.000 1.143 90 Y CB 1.209 39.798 38.460 0.216 0.000 1.193 90 Y HN 0.525 nan 8.280 nan 0.000 0.477 91 Y N 1.760 122.379 120.300 0.532 0.000 2.409 91 Y HA 0.524 5.074 4.550 0.000 0.000 0.343 91 Y C -0.031 175.996 175.900 0.211 0.000 0.973 91 Y CA -1.353 56.980 58.100 0.389 0.000 1.064 91 Y CB 1.353 40.065 38.460 0.420 0.000 1.207 91 Y HN 0.715 nan 8.280 nan 0.000 0.452 92 c N 0.872 119.442 118.600 -0.050 0.000 2.365 92 c HA 1.033 5.603 4.570 0.001 0.000 0.349 92 c C 0.005 173.945 174.090 -0.251 0.000 1.191 92 c CA -0.672 55.313 56.329 -0.573 0.000 2.114 92 c CB 0.401 42.232 42.510 -1.132 0.000 2.367 92 c HN 1.041 nan 8.230 nan 0.000 0.530 93 A N 1.431 124.037 122.820 -0.357 0.000 2.606 93 A HA 0.900 5.221 4.320 0.001 0.000 0.293 93 A C -0.639 176.900 177.584 -0.076 0.000 1.082 93 A CA -0.048 51.698 52.037 -0.484 0.000 0.685 93 A CB 1.188 19.315 19.000 -1.455 0.000 1.284 93 A HN 2.391 nan 8.150 nan 0.000 0.408 94 V N -1.001 118.929 119.914 0.027 0.000 2.914 94 V HA 1.007 5.127 4.120 0.001 0.000 0.314 94 V C -0.563 175.688 176.094 0.263 0.000 1.084 94 V CA -0.831 61.599 62.300 0.216 0.000 0.963 94 V CB 1.591 33.424 31.823 0.017 0.000 1.025 94 V HN 1.457 nan 8.190 nan 0.000 0.432 95 R N 2.965 123.651 120.500 0.310 0.000 2.739 95 R HA 0.764 5.104 4.340 0.001 0.000 0.271 95 R C -1.084 175.371 176.300 0.259 0.000 1.010 95 R CA -1.027 55.162 56.100 0.148 0.000 0.897 95 R CB 1.989 32.037 30.300 -0.420 0.000 1.236 95 R HN 0.691 nan 8.270 nan 0.000 0.466 96 M N 1.444 121.099 119.600 0.092 0.000 2.250 96 M HA 0.327 4.807 4.480 0.001 0.000 0.344 96 M C -2.055 174.243 176.300 -0.003 0.000 1.150 96 M CA -1.771 53.486 55.300 -0.072 0.000 1.147 96 M CB 0.796 33.315 32.600 -0.135 0.000 1.498 96 M HN 0.357 nan 8.290 nan 0.000 0.461 97 P HA -0.063 nan 4.420 nan 0.000 0.267 97 P C -1.192 176.248 177.300 0.232 0.000 1.200 97 P CA 0.270 63.453 63.100 0.137 0.000 0.772 97 P CB 0.066 31.895 31.700 0.215 0.000 0.855 98 Y N -0.615 119.656 120.300 -0.048 0.000 2.988 98 Y HA -0.257 4.293 4.550 0.001 0.000 0.193 98 Y C 1.272 177.127 175.900 -0.074 0.000 1.388 98 Y CA 0.852 58.915 58.100 -0.063 0.000 0.904 98 Y CB -2.448 35.982 38.460 -0.051 0.000 1.297 98 Y HN 0.453 nan 8.280 nan 0.000 0.432 99 S N -2.013 113.681 115.700 -0.010 0.000 3.906 99 S HA 0.590 5.060 4.470 0.001 0.000 0.188 99 S C -0.422 174.126 174.600 -0.086 0.000 1.054 99 S CA -0.567 57.610 58.200 -0.040 0.000 1.503 99 S CB 1.080 64.246 63.200 -0.057 0.000 1.144 99 S HN 0.122 nan 8.310 nan 0.000 0.833 100 Y N 1.828 122.138 120.300 0.017 0.000 2.387 100 Y HA 0.499 5.050 4.550 0.001 0.000 0.330 100 Y C 0.854 176.693 175.900 -0.101 0.000 1.133 100 Y CA -0.512 57.526 58.100 -0.103 0.000 1.152 100 Y CB 1.253 39.451 38.460 -0.436 0.000 1.215 100 Y HN 0.493 nan 8.280 nan 0.000 0.466 101 D N 0.901 121.263 120.400 -0.063 0.000 2.323 101 D HA -0.007 4.633 4.640 0.001 0.000 0.218 101 D C -0.658 175.247 176.300 -0.658 0.000 0.973 101 D CA 1.235 55.061 54.000 -0.291 0.000 0.890 101 D CB 0.404 41.093 40.800 -0.185 0.000 1.011 101 D HN 0.396 nan 8.370 nan 0.000 0.499 102 Y N -1.474 118.757 120.300 -0.115 0.000 2.524 102 Y HA 0.398 4.949 4.550 0.001 0.000 0.347 102 Y C -0.951 174.784 175.900 -0.275 0.000 1.005 102 Y CA -1.216 56.833 58.100 -0.085 0.000 1.025 102 Y CB 1.611 39.983 38.460 -0.148 0.000 1.275 102 Y HN -0.253 nan 8.280 nan 0.000 0.460 103 W N 0.344 121.711 121.300 0.112 0.000 2.936 103 W HA 0.691 5.352 4.660 0.001 0.000 0.338 103 W C 0.185 176.752 176.519 0.080 0.000 1.121 103 W CA -1.128 56.247 57.345 0.049 0.000 1.209 103 W CB 1.629 31.063 29.460 -0.042 0.000 1.420 103 W HN 0.702 nan 8.180 nan 0.000 0.516 104 G N 0.371 109.366 108.800 0.325 0.000 2.580 104 G HA2 0.207 4.168 3.960 0.001 0.000 0.278 104 G HA3 0.207 4.168 3.960 0.001 0.000 0.278 104 G C 0.219 175.326 174.900 0.344 0.000 1.212 104 G CA -0.451 44.796 45.100 0.246 0.000 0.939 104 G HN 0.609 nan 8.290 nan 0.000 0.513 105 Q N -0.488 119.455 119.800 0.238 0.000 2.389 105 Q HA 0.240 4.580 4.340 0.001 0.000 0.204 105 Q C 1.160 177.286 176.000 0.210 0.000 0.944 105 Q CA 0.634 56.579 55.803 0.238 0.000 0.908 105 Q CB 0.273 29.092 28.738 0.136 0.000 1.002 105 Q HN 0.991 nan 8.270 nan 0.000 0.493 106 G N 0.729 109.576 108.800 0.077 0.000 2.675 106 G HA2 -0.165 3.796 3.960 0.001 0.000 0.686 106 G HA3 -0.165 3.796 3.960 0.001 0.000 0.686 106 G C -0.839 173.991 174.900 -0.116 0.000 1.215 106 G CA -0.299 44.612 45.100 -0.314 0.000 0.777 106 G HN 0.038 nan 8.290 nan 0.000 0.638 107 T N 0.030 114.541 114.554 -0.072 0.000 2.921 107 T HA 0.584 4.934 4.350 0.001 0.000 0.297 107 T C -0.131 174.602 174.700 0.054 0.000 1.013 107 T CA -0.203 61.912 62.100 0.026 0.000 0.990 107 T CB 1.679 70.600 68.868 0.088 0.000 1.023 107 T HN 1.004 nan 8.240 nan 0.000 0.447 108 Q N 3.050 122.875 119.800 0.042 0.000 2.286 108 Q HA 0.570 4.911 4.340 0.001 0.000 0.257 108 Q C -1.314 174.737 176.000 0.084 0.000 0.941 108 Q CA -0.191 55.653 55.803 0.069 0.000 0.912 108 Q CB 0.906 29.668 28.738 0.041 0.000 1.192 108 Q HN 0.498 nan 8.270 nan 0.000 0.410 109 V N 4.374 124.375 119.914 0.144 0.000 2.407 109 V HA 0.452 4.573 4.120 0.001 0.000 0.291 109 V C -0.681 175.474 176.094 0.102 0.000 1.018 109 V CA -0.664 61.691 62.300 0.091 0.000 0.842 109 V CB 1.980 33.840 31.823 0.062 0.000 0.996 109 V HN 0.886 nan 8.190 nan 0.000 0.426 110 T N 4.631 119.216 114.554 0.051 0.000 2.791 110 T HA 0.495 4.845 4.350 0.001 0.000 0.288 110 T C -0.311 174.409 174.700 0.033 0.000 0.999 110 T CA -0.348 61.781 62.100 0.049 0.000 0.952 110 T CB 1.446 70.334 68.868 0.033 0.000 0.938 110 T HN 0.315 nan 8.240 nan 0.000 0.444 111 V N 4.334 124.274 119.914 0.044 0.000 2.350 111 V HA 0.521 4.641 4.120 0.001 0.000 0.276 111 V C 0.458 176.567 176.094 0.025 0.000 1.028 111 V CA -0.781 61.538 62.300 0.032 0.000 0.860 111 V CB 1.102 32.954 31.823 0.047 0.000 0.990 111 V HN 1.020 nan 8.190 nan 0.000 0.453 112 S N 3.304 119.013 115.700 0.014 0.000 2.509 112 S HA 0.669 5.139 4.470 0.001 0.000 0.297 112 S C 0.205 174.810 174.600 0.008 0.000 1.118 112 S CA -0.449 57.758 58.200 0.012 0.000 1.074 112 S CB 1.696 64.900 63.200 0.007 0.000 1.038 112 S HN 0.909 nan 8.310 nan 0.000 0.498 113 S N 0.000 115.705 115.700 0.009 0.000 2.498 113 S HA 0.000 4.470 4.470 0.001 0.000 0.327 113 S CA 0.000 58.204 58.200 0.006 0.000 1.107 113 S CB 0.000 63.204 63.200 0.007 0.000 0.593 113 S HN 0.000 nan 8.310 nan 0.000 0.517