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 1ql4_1_D DATA FIRST_RESID 2 DATA SEQUENCE ADPAAGEKVF GKCKACHKLD GNDGVGPHLN GVVGRTVAGV DGFNYSDPMK DATA SEQUENCE AHGGDWTPEA LQEFLTNPKA VVKGTKMAFA GLPKIEDRAN LIAYLEGQQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.600 177.584 0.027 0.000 1.274 2 A CA 0.000 52.052 52.037 0.025 0.000 0.836 2 A CB 0.000 19.012 19.000 0.019 0.000 0.831 3 D N 0.684 121.102 120.400 0.031 0.000 2.462 3 D HA 0.486 5.126 4.640 -0.001 0.000 0.249 3 D C -1.921 174.405 176.300 0.044 0.000 1.117 3 D CA -1.854 52.163 54.000 0.030 0.000 0.900 3 D CB 1.670 42.481 40.800 0.019 0.000 1.039 3 D HN 0.040 nan 8.370 nan 0.000 0.516 4 P HA -0.065 nan 4.420 nan 0.000 0.218 4 P C 1.075 178.428 177.300 0.088 0.000 1.149 4 P CA 0.977 64.152 63.100 0.126 0.000 0.817 4 P CB 0.331 32.107 31.700 0.126 0.000 0.785 5 A N 0.218 123.061 122.820 0.039 0.000 1.902 5 A HA -0.097 4.223 4.320 -0.001 0.000 0.217 5 A C 2.329 179.882 177.584 -0.052 0.000 1.181 5 A CA 2.094 54.128 52.037 -0.005 0.000 0.623 5 A CB -1.590 17.412 19.000 0.003 0.000 0.818 5 A HN 0.200 nan 8.150 nan 0.000 0.443 6 A N -0.600 122.203 122.820 -0.029 0.000 1.969 6 A HA 0.191 4.510 4.320 -0.001 0.000 0.218 6 A C 2.360 179.905 177.584 -0.064 0.000 1.169 6 A CA 1.704 53.719 52.037 -0.037 0.000 0.635 6 A CB -1.254 17.739 19.000 -0.012 0.000 0.810 6 A HN 0.715 nan 8.150 nan 0.000 0.445 7 G N -0.380 108.390 108.800 -0.051 0.000 2.432 7 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.219 7 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.219 7 G C 1.431 176.132 174.900 -0.331 0.000 1.135 7 G CA 1.075 46.141 45.100 -0.056 0.000 0.767 7 G HN 0.681 nan 8.290 nan 0.000 0.550 8 E N 0.492 120.320 120.200 -0.620 0.000 2.110 8 E HA -0.138 4.212 4.350 -0.001 0.000 0.193 8 E C 2.328 178.676 176.600 -0.420 0.000 0.988 8 E CA 1.046 56.800 56.400 -1.077 0.000 0.804 8 E CB -0.087 29.189 29.700 -0.708 0.000 0.745 8 E HN 0.412 nan 8.360 nan 0.000 0.458 9 K N 0.016 120.285 120.400 -0.218 0.000 2.057 9 K HA -0.094 4.226 4.320 -0.001 0.000 0.206 9 K C 2.158 178.721 176.600 -0.061 0.000 1.050 9 K CA 1.341 57.567 56.287 -0.100 0.000 0.935 9 K CB -0.015 32.446 32.500 -0.065 0.000 0.715 9 K HN 0.041 nan 8.250 nan 0.000 0.439 10 V N 1.099 120.979 119.914 -0.057 0.000 2.490 10 V HA -0.224 3.896 4.120 -0.001 0.000 0.250 10 V C 1.857 177.943 176.094 -0.013 0.000 1.061 10 V CA 1.474 63.764 62.300 -0.017 0.000 1.064 10 V CB -0.543 31.283 31.823 0.005 0.000 0.670 10 V HN 0.232 nan 8.190 nan 0.000 0.461 11 F N 1.952 121.805 119.950 -0.162 0.000 2.494 11 F HA 0.023 4.550 4.527 0.000 0.000 0.298 11 F C 2.043 177.793 175.800 -0.083 0.000 1.106 11 F CA 0.947 58.875 58.000 -0.120 0.000 1.452 11 F CB -0.354 38.574 39.000 -0.119 0.000 1.085 11 F HN 0.175 nan 8.300 nan 0.000 0.569 12 G N -0.043 108.733 108.800 -0.041 0.000 2.498 12 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.219 12 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.219 12 G C 1.547 176.369 174.900 -0.130 0.000 1.119 12 G CA 0.363 45.427 45.100 -0.059 0.000 0.766 12 G HN 0.348 nan 8.290 nan 0.000 0.552 13 K N -0.567 119.730 120.400 -0.173 0.000 2.404 13 K HA 0.175 4.494 4.320 -0.001 0.000 0.194 13 K C 1.111 177.499 176.600 -0.354 0.000 1.023 13 K CA 0.040 56.242 56.287 -0.140 0.000 1.094 13 K CB 0.285 32.795 32.500 0.017 0.000 0.841 13 K HN 0.376 nan 8.250 nan 0.000 0.523 14 C N 0.004 118.951 119.300 -0.589 0.000 3.449 14 C HA 0.075 4.534 4.460 -0.001 0.000 0.404 14 C C 2.000 176.655 174.990 -0.558 0.000 1.383 14 C CA -0.574 58.019 59.018 -0.709 0.000 1.936 14 C CB -0.034 27.012 27.740 -1.156 0.000 2.738 14 C HN 0.455 nan 8.230 nan 0.000 0.663 15 K N 2.940 123.001 120.400 -0.565 0.000 2.211 15 K HA -0.041 4.278 4.320 -0.001 0.000 0.204 15 K C 1.927 178.492 176.600 -0.058 0.000 1.047 15 K CA 1.778 57.970 56.287 -0.157 0.000 0.935 15 K CB -0.392 32.131 32.500 0.038 0.000 0.728 15 K HN 0.344 nan 8.250 nan 0.000 0.452 16 A N 0.908 123.675 122.820 -0.089 0.000 2.024 16 A HA -0.123 4.197 4.320 -0.001 0.000 0.220 16 A C 1.891 179.438 177.584 -0.061 0.000 1.164 16 A CA 1.484 53.490 52.037 -0.051 0.000 0.643 16 A CB -0.515 18.460 19.000 -0.042 0.000 0.806 16 A HN 0.620 nan 8.150 nan 0.000 0.451 17 C N -2.298 116.936 119.300 -0.110 0.000 3.757 17 C HA 0.381 4.840 4.460 -0.001 0.000 0.358 17 C C 0.416 175.203 174.990 -0.339 0.000 1.484 17 C CA -0.737 58.157 59.018 -0.206 0.000 1.862 17 C CB -0.765 26.815 27.740 -0.266 0.000 2.654 17 C HN 0.554 nan 8.230 nan 0.000 0.699 18 H N 0.946 119.981 119.070 -0.058 0.000 2.690 18 H HA 0.508 5.064 4.556 -0.000 0.000 0.368 18 H C -0.795 174.625 175.328 0.153 0.000 1.150 18 H CA -0.076 55.983 56.048 0.018 0.000 1.174 18 H CB 1.662 31.421 29.762 -0.005 0.000 1.684 18 H HN 0.223 nan 8.280 nan 0.000 0.538 19 K N 1.623 122.210 120.400 0.312 0.000 2.340 19 K HA 0.425 4.744 4.320 -0.001 0.000 0.244 19 K C 0.309 177.041 176.600 0.220 0.000 0.973 19 K CA -0.744 55.697 56.287 0.257 0.000 0.828 19 K CB 2.161 34.752 32.500 0.151 0.000 1.226 19 K HN 0.337 nan 8.250 nan 0.000 0.437 20 L N 1.423 122.711 121.223 0.109 0.000 2.910 20 L HA 0.094 4.434 4.340 -0.001 0.000 0.252 20 L C 0.410 177.275 176.870 -0.007 0.000 1.195 20 L CA 0.052 54.891 54.840 -0.003 0.000 1.003 20 L CB 0.108 42.063 42.059 -0.174 0.000 1.328 20 L HN 0.648 nan 8.230 nan 0.000 0.540 21 D N -0.899 119.513 120.400 0.020 0.000 2.424 21 D HA 0.142 4.782 4.640 -0.001 0.000 0.220 21 D C 1.353 177.620 176.300 -0.056 0.000 1.150 21 D CA 0.411 54.402 54.000 -0.015 0.000 0.831 21 D CB 0.655 41.454 40.800 -0.001 0.000 0.981 21 D HN 0.158 nan 8.370 nan 0.000 0.500 22 G N 0.250 108.997 108.800 -0.088 0.000 2.225 22 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.254 22 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.254 22 G C 0.038 174.787 174.900 -0.251 0.000 0.988 22 G CA -0.037 44.858 45.100 -0.342 0.000 0.625 22 G HN 0.507 nan 8.290 nan 0.000 0.527 23 N N 1.364 120.039 118.700 -0.041 0.000 2.530 23 N HA 0.475 5.214 4.740 -0.001 0.000 0.277 23 N C -1.103 174.472 175.510 0.107 0.000 1.168 23 N CA -0.309 52.755 53.050 0.023 0.000 0.979 23 N CB 0.682 39.188 38.487 0.031 0.000 1.141 23 N HN 0.124 nan 8.380 nan 0.000 0.459 24 D N 0.103 120.576 120.400 0.121 0.000 2.192 24 D HA 0.434 5.074 4.640 -0.001 0.000 0.246 24 D C 0.348 176.726 176.300 0.131 0.000 1.042 24 D CA -0.264 53.832 54.000 0.160 0.000 0.847 24 D CB 1.968 42.918 40.800 0.250 0.000 1.186 24 D HN 0.604 nan 8.370 nan 0.000 0.461 25 G N -0.119 108.749 108.800 0.114 0.000 3.377 25 G HA2 0.238 4.198 3.960 -0.001 0.000 0.182 25 G HA3 0.238 4.198 3.960 -0.001 0.000 0.182 25 G C 1.024 175.992 174.900 0.112 0.000 1.166 25 G CA -0.214 44.935 45.100 0.082 0.000 0.771 25 G HN 0.296 nan 8.290 nan 0.000 0.701 26 V N 1.244 121.174 119.914 0.026 0.000 2.282 26 V HA 0.072 4.191 4.120 -0.001 0.000 0.249 26 V C 1.763 177.914 176.094 0.095 0.000 1.057 26 V CA 2.084 64.402 62.300 0.029 0.000 1.032 26 V CB -1.086 30.710 31.823 -0.045 0.000 0.645 26 V HN 0.754 nan 8.190 nan 0.000 0.447 27 G N -0.566 108.125 108.800 -0.182 0.000 2.568 27 G HA2 0.619 4.579 3.960 -0.001 0.000 0.313 27 G HA3 0.619 4.579 3.960 -0.001 0.000 0.313 27 G C -2.932 171.648 174.900 -0.533 0.000 1.227 27 G CA -1.293 43.544 45.100 -0.437 0.000 0.979 27 G HN 0.176 nan 8.290 nan 0.000 0.486 28 P HA 0.081 nan 4.420 nan 0.000 0.272 28 P C -0.201 177.053 177.300 -0.078 0.000 1.240 28 P CA -0.217 62.512 63.100 -0.618 0.000 0.791 28 P CB 0.491 31.699 31.700 -0.821 0.000 0.978 29 H N 1.281 120.341 119.070 -0.017 0.000 2.928 29 H HA 0.097 4.653 4.556 -0.001 0.000 0.338 29 H C 0.346 175.693 175.328 0.031 0.000 1.047 29 H CA -0.080 55.997 56.048 0.048 0.000 1.435 29 H CB 0.437 30.217 29.762 0.030 0.000 1.428 29 H HN 0.339 nan 8.280 nan 0.000 0.590 30 L N 2.018 123.272 121.223 0.052 0.000 2.554 30 L HA -0.009 4.330 4.340 -0.001 0.000 0.225 30 L C 0.813 177.655 176.870 -0.047 0.000 1.104 30 L CA -0.204 54.592 54.840 -0.073 0.000 0.866 30 L CB -0.183 41.837 42.059 -0.065 0.000 1.047 30 L HN 0.656 nan 8.230 nan 0.000 0.468 31 N N 1.461 120.189 118.700 0.047 0.000 2.452 31 N HA 0.003 4.742 4.740 -0.001 0.000 0.266 31 N C 0.921 176.465 175.510 0.056 0.000 1.209 31 N CA 1.037 54.091 53.050 0.006 0.000 0.929 31 N CB 1.190 39.680 38.487 0.006 0.000 1.063 31 N HN 0.214 nan 8.380 nan 0.000 0.472 32 G N 0.646 109.436 108.800 -0.016 0.000 2.157 32 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.248 32 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.248 32 G C 0.542 175.439 174.900 -0.004 0.000 0.979 32 G CA 0.174 45.277 45.100 0.004 0.000 0.650 32 G HN 0.606 nan 8.290 nan 0.000 0.529 33 V N 0.382 120.271 119.914 -0.041 0.000 2.626 33 V HA 0.081 4.201 4.120 -0.001 0.000 0.252 33 V C 1.771 177.882 176.094 0.029 0.000 1.067 33 V CA 1.653 63.931 62.300 -0.036 0.000 1.081 33 V CB -0.001 31.734 31.823 -0.148 0.000 0.686 33 V HN 0.468 nan 8.190 nan 0.000 0.468 34 V N 2.126 122.043 119.914 0.004 0.000 2.450 34 V HA 0.459 4.578 4.120 -0.001 0.000 0.281 34 V C 1.554 177.680 176.094 0.053 0.000 1.019 34 V CA 0.955 63.278 62.300 0.037 0.000 1.062 34 V CB -0.446 31.379 31.823 0.004 0.000 0.979 34 V HN 0.733 nan 8.190 nan 0.000 0.477 35 G N 4.119 112.971 108.800 0.088 0.000 2.179 35 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.260 35 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.260 35 G C 0.482 175.403 174.900 0.035 0.000 0.977 35 G CA 0.406 45.536 45.100 0.050 0.000 0.641 35 G HN 0.719 nan 8.290 nan 0.000 0.533 36 R N 1.004 121.545 120.500 0.068 0.000 2.490 36 R HA 0.452 4.792 4.340 -0.001 0.000 0.280 36 R C 0.397 176.686 176.300 -0.019 0.000 1.077 36 R CA 0.179 56.305 56.100 0.043 0.000 1.065 36 R CB 0.197 30.541 30.300 0.073 0.000 1.003 36 R HN 0.118 nan 8.270 nan 0.000 0.470 37 T N 3.185 117.702 114.554 -0.063 0.000 2.905 37 T HA -0.009 4.341 4.350 -0.001 0.000 0.299 37 T C 0.000 174.554 174.700 -0.244 0.000 1.024 37 T CA -0.207 61.806 62.100 -0.147 0.000 1.151 37 T CB 0.397 69.207 68.868 -0.096 0.000 0.987 37 T HN 0.285 nan 8.240 nan 0.000 0.535 38 V N 3.654 123.285 119.914 -0.471 0.000 2.540 38 V HA 0.285 4.405 4.120 -0.001 0.000 0.297 38 V C 1.150 176.974 176.094 -0.451 0.000 1.024 38 V CA 0.474 62.368 62.300 -0.675 0.000 1.105 38 V CB -0.389 30.844 31.823 -0.984 0.000 0.938 38 V HN 1.263 nan 8.190 nan 0.000 0.482 39 A N 4.156 126.671 122.820 -0.509 0.000 2.791 39 A HA -0.146 4.173 4.320 -0.001 0.000 0.292 39 A C 1.552 178.860 177.584 -0.460 0.000 1.487 39 A CA 0.831 52.208 52.037 -1.099 0.000 0.760 39 A CB -1.662 16.703 19.000 -1.058 0.000 1.031 39 A HN 1.557 nan 8.150 nan 0.000 0.503 40 G N -1.367 107.339 108.800 -0.156 0.000 3.088 40 G HA2 0.392 4.351 3.960 -0.001 0.000 0.217 40 G HA3 0.392 4.351 3.960 -0.001 0.000 0.217 40 G C 0.440 175.419 174.900 0.131 0.000 1.159 40 G CA 0.665 45.762 45.100 -0.004 0.000 0.760 40 G HN 0.993 nan 8.290 nan 0.000 0.550 41 V N 2.436 122.514 119.914 0.273 0.000 2.364 41 V HA 0.075 4.194 4.120 -0.001 0.000 0.252 41 V C -0.340 175.954 176.094 0.333 0.000 1.075 41 V CA -0.906 61.573 62.300 0.297 0.000 1.033 41 V CB -0.047 31.927 31.823 0.251 0.000 1.116 41 V HN 0.182 nan 8.190 nan 0.000 0.488 42 D N 4.305 124.840 120.400 0.225 0.000 2.531 42 D HA 0.375 5.015 4.640 -0.001 0.000 0.239 42 D C 1.185 177.590 176.300 0.174 0.000 1.144 42 D CA 1.957 56.064 54.000 0.179 0.000 0.869 42 D CB 0.743 41.615 40.800 0.120 0.000 1.160 42 D HN 0.767 nan 8.370 nan 0.000 0.484 43 G N 2.135 111.026 108.800 0.151 0.000 2.376 43 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.208 43 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.208 43 G C 0.280 175.227 174.900 0.078 0.000 1.032 43 G CA -0.395 44.768 45.100 0.105 0.000 0.641 43 G HN 0.493 nan 8.290 nan 0.000 0.503 44 F N 2.762 122.682 119.950 -0.051 0.000 2.484 44 F HA 0.614 5.141 4.527 -0.001 0.000 0.360 44 F C 0.540 176.160 175.800 -0.300 0.000 1.101 44 F CA -0.473 57.375 58.000 -0.253 0.000 1.251 44 F CB 0.846 39.539 39.000 -0.513 0.000 1.132 44 F HN 0.150 nan 8.300 nan 0.000 0.570 45 N N 5.483 123.583 118.700 -1.001 0.000 2.555 45 N HA 0.098 4.837 4.740 -0.001 0.000 0.244 45 N C -1.340 173.855 175.510 -0.525 0.000 1.114 45 N CA -0.040 52.660 53.050 -0.584 0.000 0.963 45 N CB -0.283 37.923 38.487 -0.469 0.000 1.276 45 N HN 0.426 nan 8.380 nan 0.000 0.510 46 Y N 0.457 120.774 120.300 0.029 0.000 2.289 46 Y HA 0.236 4.785 4.550 -0.001 0.000 0.332 46 Y C 1.501 177.463 175.900 0.104 0.000 1.324 46 Y CA -0.588 57.635 58.100 0.204 0.000 1.478 46 Y CB 0.565 39.174 38.460 0.248 0.000 1.378 46 Y HN 0.429 nan 8.280 nan 0.000 0.558 47 S N -0.926 114.976 115.700 0.337 0.000 2.632 47 S HA 0.125 4.594 4.470 -0.001 0.000 0.267 47 S C 0.161 174.863 174.600 0.169 0.000 1.276 47 S CA -0.423 57.899 58.200 0.202 0.000 0.998 47 S CB 0.933 64.252 63.200 0.198 0.000 0.953 47 S HN 0.657 nan 8.310 nan 0.000 0.547 48 D N 1.784 122.253 120.400 0.115 0.000 2.144 48 D HA -0.004 4.636 4.640 -0.001 0.000 0.200 48 D C -0.711 175.638 176.300 0.081 0.000 0.978 48 D CA 1.069 55.120 54.000 0.087 0.000 0.833 48 D CB -0.837 40.001 40.800 0.062 0.000 0.961 48 D HN 0.544 nan 8.370 nan 0.000 0.470 49 P HA -0.157 nan 4.420 nan 0.000 0.217 49 P C 1.488 178.855 177.300 0.112 0.000 1.150 49 P CA 1.004 64.162 63.100 0.096 0.000 0.832 49 P CB 0.099 31.869 31.700 0.117 0.000 0.787 50 M N 0.298 119.973 119.600 0.125 0.000 2.159 50 M HA -0.100 4.380 4.480 -0.001 0.000 0.263 50 M C 1.939 178.218 176.300 -0.035 0.000 1.063 50 M CA 1.890 57.228 55.300 0.064 0.000 1.110 50 M CB -0.733 31.938 32.600 0.118 0.000 1.374 50 M HN -0.228 nan 8.290 nan 0.000 0.411 51 K N -0.869 119.535 120.400 0.005 0.000 2.155 51 K HA 0.043 4.362 4.320 -0.001 0.000 0.203 51 K C 1.843 178.431 176.600 -0.020 0.000 1.052 51 K CA 1.146 57.417 56.287 -0.026 0.000 0.948 51 K CB -0.238 32.286 32.500 0.040 0.000 0.728 51 K HN 0.400 nan 8.250 nan 0.000 0.448 52 A N 0.463 123.287 122.820 0.007 0.000 2.021 52 A HA -0.096 4.223 4.320 -0.001 0.000 0.216 52 A C 1.705 179.274 177.584 -0.026 0.000 1.163 52 A CA 0.826 52.857 52.037 -0.009 0.000 0.676 52 A CB -0.525 18.473 19.000 -0.004 0.000 0.818 52 A HN 0.320 nan 8.150 nan 0.000 0.453 53 H N -0.177 118.832 119.070 -0.101 0.000 2.261 53 H HA 0.125 4.681 4.556 -0.001 0.000 0.290 53 H C 1.268 176.493 175.328 -0.170 0.000 1.081 53 H CA 1.875 57.839 56.048 -0.140 0.000 1.196 53 H CB -0.232 29.409 29.762 -0.202 0.000 1.350 53 H HN 0.854 nan 8.280 nan 0.000 0.498 54 G N -2.038 106.770 108.800 0.015 0.000 2.757 54 G HA2 0.282 4.241 3.960 -0.001 0.000 0.638 54 G HA3 0.282 4.241 3.960 -0.001 0.000 0.638 54 G C 0.385 175.235 174.900 -0.083 0.000 1.344 54 G CA 0.077 45.139 45.100 -0.063 0.000 0.855 54 G HN 1.433 nan 8.290 nan 0.000 0.537 55 G N -0.606 108.120 108.800 -0.124 0.000 2.693 55 G HA2 0.323 4.282 3.960 -0.001 0.000 0.226 55 G HA3 0.323 4.282 3.960 -0.001 0.000 0.226 55 G C -0.517 174.224 174.900 -0.265 0.000 1.354 55 G CA 0.753 45.759 45.100 -0.156 0.000 0.873 55 G HN 1.611 nan 8.290 nan 0.000 0.562 56 D N -1.170 119.070 120.400 -0.266 0.000 2.493 56 D HA 0.413 5.053 4.640 -0.001 0.000 0.239 56 D C -0.451 175.651 176.300 -0.329 0.000 1.049 56 D CA -0.475 53.355 54.000 -0.285 0.000 1.008 56 D CB 0.945 41.674 40.800 -0.117 0.000 1.398 56 D HN 0.492 nan 8.370 nan 0.000 0.513 57 W N 1.940 123.166 121.300 -0.123 0.000 1.438 57 W HA 0.128 4.787 4.660 -0.001 0.000 0.455 57 W C 0.891 177.366 176.519 -0.074 0.000 0.656 57 W CA -0.480 56.788 57.345 -0.129 0.000 2.049 57 W CB -0.213 29.154 29.460 -0.155 0.000 1.683 57 W HN 0.168 nan 8.180 nan 0.000 0.228 58 T N -1.611 113.038 114.554 0.157 0.000 2.856 58 T HA 0.048 4.398 4.350 -0.001 0.000 0.306 58 T C -1.529 173.256 174.700 0.142 0.000 1.062 58 T CA -1.117 61.048 62.100 0.110 0.000 1.083 58 T CB 1.238 70.144 68.868 0.063 0.000 0.984 58 T HN -0.021 nan 8.240 nan 0.000 0.542 59 P HA -0.112 nan 4.420 nan 0.000 0.216 59 P C 1.549 178.910 177.300 0.101 0.000 1.153 59 P CA 1.087 64.238 63.100 0.085 0.000 0.858 59 P CB 0.085 31.819 31.700 0.056 0.000 0.789 60 E N -0.031 120.226 120.200 0.096 0.000 2.047 60 E HA -0.156 4.194 4.350 -0.001 0.000 0.191 60 E C 1.956 178.646 176.600 0.149 0.000 0.987 60 E CA 1.674 58.134 56.400 0.101 0.000 0.799 60 E CB -1.198 28.548 29.700 0.078 0.000 0.752 60 E HN 0.041 nan 8.360 nan 0.000 0.449 61 A N 0.661 123.590 122.820 0.182 0.000 1.883 61 A HA -0.153 4.167 4.320 -0.001 0.000 0.217 61 A C 2.410 180.247 177.584 0.422 0.000 1.186 61 A CA 1.548 53.752 52.037 0.279 0.000 0.624 61 A CB -0.870 18.261 19.000 0.218 0.000 0.822 61 A HN 0.358 nan 8.150 nan 0.000 0.444 62 L N -0.443 120.993 121.223 0.355 0.000 2.012 62 L HA -0.306 4.034 4.340 -0.001 0.000 0.210 62 L C 3.062 180.020 176.870 0.146 0.000 1.073 62 L CA 2.030 56.966 54.840 0.161 0.000 0.748 62 L CB -0.616 41.468 42.059 0.041 0.000 0.891 62 L HN 0.745 nan 8.230 nan 0.000 0.431 63 Q N 0.038 119.915 119.800 0.130 0.000 2.124 63 Q HA -0.231 4.109 4.340 -0.001 0.000 0.202 63 Q C 1.738 177.811 176.000 0.121 0.000 0.977 63 Q CA 1.837 57.700 55.803 0.101 0.000 0.850 63 Q CB -0.435 28.351 28.738 0.079 0.000 0.901 63 Q HN 0.456 nan 8.270 nan 0.000 0.429 64 E N -0.281 120.018 120.200 0.166 0.000 2.072 64 E HA -0.132 4.217 4.350 -0.001 0.000 0.191 64 E C 1.664 178.389 176.600 0.209 0.000 0.985 64 E CA 1.022 57.523 56.400 0.169 0.000 0.801 64 E CB -0.266 29.545 29.700 0.185 0.000 0.750 64 E HN 0.420 nan 8.360 nan 0.000 0.452 65 F N 1.518 121.542 119.950 0.123 0.000 2.134 65 F HA -0.139 4.388 4.527 -0.000 0.000 0.299 65 F C 1.847 177.683 175.800 0.060 0.000 1.097 65 F CA 1.212 59.277 58.000 0.108 0.000 1.264 65 F CB -0.068 38.974 39.000 0.069 0.000 1.001 65 F HN -0.093 nan 8.300 nan 0.000 0.479 66 L N -0.678 120.547 121.223 0.003 0.000 2.376 66 L HA -0.143 4.197 4.340 -0.001 0.000 0.219 66 L C 2.099 178.981 176.870 0.019 0.000 1.133 66 L CA 1.252 56.067 54.840 -0.042 0.000 0.816 66 L CB -0.921 41.149 42.059 0.018 0.000 0.933 66 L HN 0.137 nan 8.230 nan 0.000 0.449 67 T N -1.101 113.456 114.554 0.005 0.000 2.851 67 T HA -0.052 4.297 4.350 -0.001 0.000 0.262 67 T C 0.938 175.605 174.700 -0.056 0.000 1.043 67 T CA 0.918 63.015 62.100 -0.005 0.000 1.140 67 T CB -0.035 68.843 68.868 0.018 0.000 0.872 67 T HN 0.097 nan 8.240 nan 0.000 0.446 68 N N 0.293 118.952 118.700 -0.068 0.000 2.827 68 N HA 0.227 4.967 4.740 -0.001 0.000 0.240 68 N C -2.738 172.704 175.510 -0.113 0.000 1.352 68 N CA -1.464 51.535 53.050 -0.085 0.000 0.760 68 N CB 1.683 40.153 38.487 -0.028 0.000 1.426 68 N HN -0.147 nan 8.380 nan 0.000 0.561 69 P HA -0.172 nan 4.420 nan 0.000 0.216 69 P C 1.049 178.365 177.300 0.027 0.000 1.157 69 P CA 1.462 64.285 63.100 -0.462 0.000 0.880 69 P CB 0.453 31.876 31.700 -0.462 0.000 0.791 70 K N -0.925 119.499 120.400 0.040 0.000 2.283 70 K HA 0.050 4.370 4.320 -0.001 0.000 0.202 70 K C 1.979 178.650 176.600 0.118 0.000 1.048 70 K CA 1.237 57.586 56.287 0.104 0.000 0.948 70 K CB -0.772 31.764 32.500 0.060 0.000 0.742 70 K HN 0.115 nan 8.250 nan 0.000 0.458 71 A N 0.905 123.783 122.820 0.098 0.000 1.968 71 A HA -0.047 4.272 4.320 -0.001 0.000 0.217 71 A C 2.373 180.054 177.584 0.162 0.000 1.169 71 A CA 0.983 53.082 52.037 0.103 0.000 0.638 71 A CB -0.215 18.828 19.000 0.072 0.000 0.812 71 A HN 0.051 nan 8.150 nan 0.000 0.446 72 V N -0.893 119.173 119.914 0.253 0.000 2.500 72 V HA -0.004 4.116 4.120 -0.001 0.000 0.243 72 V C 0.581 176.917 176.094 0.403 0.000 1.039 72 V CA 1.134 63.648 62.300 0.357 0.000 1.053 72 V CB 0.095 32.225 31.823 0.513 0.000 0.695 72 V HN 0.198 nan 8.190 nan 0.000 0.463 73 V N 1.546 121.719 119.914 0.432 0.000 2.320 73 V HA 0.291 4.411 4.120 -0.001 0.000 0.268 73 V C -0.041 176.217 176.094 0.273 0.000 1.021 73 V CA -0.883 61.646 62.300 0.382 0.000 0.813 73 V CB 1.004 33.080 31.823 0.422 0.000 1.054 73 V HN 0.315 nan 8.190 nan 0.000 0.444 74 K N 2.803 123.316 120.400 0.187 0.000 2.436 74 K HA 0.404 4.724 4.320 -0.001 0.000 0.282 74 K C 1.191 177.869 176.600 0.129 0.000 1.044 74 K CA 1.242 57.609 56.287 0.134 0.000 1.028 74 K CB 0.278 32.832 32.500 0.091 0.000 0.919 74 K HN 1.013 nan 8.250 nan 0.000 0.474 75 G N 2.346 111.220 108.800 0.123 0.000 2.141 75 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.231 75 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.231 75 G C 0.190 175.177 174.900 0.145 0.000 0.984 75 G CA 0.245 45.414 45.100 0.114 0.000 0.660 75 G HN 0.733 nan 8.290 nan 0.000 0.525 76 T N 0.227 114.895 114.554 0.190 0.000 2.926 76 T HA 0.413 4.762 4.350 -0.001 0.000 0.307 76 T C 1.738 176.557 174.700 0.198 0.000 1.059 76 T CA 0.900 63.143 62.100 0.238 0.000 1.122 76 T CB 0.515 69.594 68.868 0.352 0.000 0.972 76 T HN 0.604 nan 8.240 nan 0.000 0.545 77 K N 4.113 124.639 120.400 0.209 0.000 2.444 77 K HA 0.137 4.456 4.320 -0.001 0.000 0.193 77 K C 0.875 177.579 176.600 0.173 0.000 1.024 77 K CA -0.084 56.302 56.287 0.166 0.000 1.077 77 K CB -0.111 32.478 32.500 0.148 0.000 0.833 77 K HN 0.614 nan 8.250 nan 0.000 0.517 78 M N 2.246 121.979 119.600 0.223 0.000 2.266 78 M HA 0.164 4.643 4.480 -0.001 0.000 0.340 78 M C -0.543 175.854 176.300 0.161 0.000 1.486 78 M CA -0.014 55.413 55.300 0.213 0.000 1.209 78 M CB 0.775 33.563 32.600 0.313 0.000 1.714 78 M HN 0.215 nan 8.290 nan 0.000 0.459 79 A N 6.803 129.703 122.820 0.132 0.000 3.015 79 A HA 0.373 4.692 4.320 -0.001 0.000 0.293 79 A C -1.063 176.616 177.584 0.158 0.000 1.572 79 A CA -0.394 51.708 52.037 0.107 0.000 1.274 79 A CB -0.669 18.375 19.000 0.073 0.000 1.156 79 A HN 0.870 nan 8.150 nan 0.000 0.562 80 F N 1.394 121.316 119.950 -0.047 0.000 2.529 80 F HA 0.529 5.056 4.527 -0.001 0.000 0.320 80 F C 0.923 176.667 175.800 -0.094 0.000 1.118 80 F CA -0.417 57.538 58.000 -0.076 0.000 0.915 80 F CB 1.830 40.768 39.000 -0.103 0.000 1.161 80 F HN 0.373 nan 8.300 nan 0.000 0.445 81 A N 3.982 126.353 122.820 -0.747 0.000 1.933 81 A HA 0.432 4.751 4.320 -0.001 0.000 0.218 81 A C 1.126 178.304 177.584 -0.676 0.000 1.175 81 A CA 1.310 52.992 52.037 -0.591 0.000 0.628 81 A CB -1.147 17.575 19.000 -0.462 0.000 0.814 81 A HN 1.816 nan 8.150 nan 0.000 0.444 82 G N -2.671 105.363 108.800 -1.278 0.000 2.406 82 G HA2 0.192 4.151 3.960 -0.001 0.000 0.680 82 G HA3 0.192 4.151 3.960 -0.001 0.000 0.680 82 G C -0.923 173.772 174.900 -0.341 0.000 1.338 82 G CA -0.558 44.185 45.100 -0.595 0.000 0.941 82 G HN 0.613 nan 8.290 nan 0.000 0.633 83 L N 2.211 123.435 121.223 0.001 0.000 2.313 83 L HA 0.362 4.701 4.340 -0.001 0.000 0.273 83 L C -1.015 175.857 176.870 0.003 0.000 1.028 83 L CA -1.910 52.959 54.840 0.050 0.000 0.871 83 L CB 2.034 44.174 42.059 0.134 0.000 1.242 83 L HN 0.504 nan 8.230 nan 0.000 0.434 84 P HA -0.092 nan 4.420 nan 0.000 0.223 84 P C 0.069 177.368 177.300 -0.003 0.000 1.151 84 P CA 0.782 63.869 63.100 -0.022 0.000 0.787 84 P CB 0.372 32.050 31.700 -0.036 0.000 0.788 85 K N 0.110 120.513 120.400 0.005 0.000 2.258 85 K HA 0.150 4.469 4.320 -0.001 0.000 0.284 85 K C 1.083 177.694 176.600 0.019 0.000 1.051 85 K CA -0.525 55.768 56.287 0.010 0.000 0.923 85 K CB 1.128 33.634 32.500 0.009 0.000 1.046 85 K HN -0.162 nan 8.250 nan 0.000 0.474 86 I N 3.637 124.218 120.570 0.019 0.000 2.286 86 I HA -0.272 3.897 4.170 -0.001 0.000 0.248 86 I C 1.280 177.413 176.117 0.026 0.000 1.115 86 I CA 1.878 63.192 61.300 0.025 0.000 1.392 86 I CB 0.058 38.072 38.000 0.023 0.000 1.065 86 I HN 0.633 nan 8.210 nan 0.000 0.418 87 E N 0.515 120.727 120.200 0.021 0.000 2.058 87 E HA -0.232 4.118 4.350 -0.001 0.000 0.194 87 E C 1.874 178.488 176.600 0.024 0.000 0.997 87 E CA 1.674 58.086 56.400 0.020 0.000 0.801 87 E CB -0.486 29.223 29.700 0.015 0.000 0.746 87 E HN 0.498 nan 8.360 nan 0.000 0.450 88 D N 0.367 120.781 120.400 0.024 0.000 2.117 88 D HA -0.110 4.530 4.640 -0.001 0.000 0.197 88 D C 1.946 178.268 176.300 0.038 0.000 0.987 88 D CA 0.977 54.994 54.000 0.028 0.000 0.829 88 D CB -0.163 40.655 40.800 0.031 0.000 0.961 88 D HN 0.149 nan 8.370 nan 0.000 0.460 89 R N 0.635 121.159 120.500 0.040 0.000 2.075 89 R HA 0.028 4.368 4.340 -0.001 0.000 0.232 89 R C 2.288 178.615 176.300 0.045 0.000 1.126 89 R CA 1.199 57.326 56.100 0.045 0.000 0.963 89 R CB -0.306 30.022 30.300 0.046 0.000 0.858 89 R HN 0.102 nan 8.270 nan 0.000 0.435 90 A N 1.776 124.621 122.820 0.041 0.000 1.898 90 A HA -0.155 4.164 4.320 -0.001 0.000 0.216 90 A C 1.757 179.369 177.584 0.046 0.000 1.181 90 A CA 1.363 53.424 52.037 0.041 0.000 0.620 90 A CB -0.375 18.645 19.000 0.034 0.000 0.819 90 A HN 0.230 nan 8.150 nan 0.000 0.442 91 N N -0.155 118.572 118.700 0.045 0.000 2.142 91 N HA -0.121 4.619 4.740 -0.001 0.000 0.186 91 N C 1.591 177.151 175.510 0.082 0.000 1.023 91 N CA 1.427 54.508 53.050 0.051 0.000 0.852 91 N CB -0.579 37.927 38.487 0.032 0.000 0.998 91 N HN 0.432 nan 8.380 nan 0.000 0.424 92 L N 1.196 122.468 121.223 0.082 0.000 2.046 92 L HA 0.016 4.356 4.340 -0.001 0.000 0.208 92 L C 1.909 178.868 176.870 0.148 0.000 1.077 92 L CA 1.270 56.190 54.840 0.133 0.000 0.747 92 L CB -0.441 41.678 42.059 0.101 0.000 0.896 92 L HN 0.086 nan 8.230 nan 0.000 0.432 93 I N -0.401 120.219 120.570 0.083 0.000 2.286 93 I HA -0.280 3.889 4.170 -0.001 0.000 0.248 93 I C 2.576 178.721 176.117 0.047 0.000 1.115 93 I CA 1.099 62.430 61.300 0.052 0.000 1.392 93 I CB -0.627 37.396 38.000 0.038 0.000 1.065 93 I HN 0.379 nan 8.210 nan 0.000 0.418 94 A N 0.248 123.106 122.820 0.064 0.000 1.902 94 A HA -0.282 4.038 4.320 -0.001 0.000 0.217 94 A C 2.295 179.917 177.584 0.063 0.000 1.181 94 A CA 1.544 53.613 52.037 0.052 0.000 0.623 94 A CB -0.999 18.035 19.000 0.057 0.000 0.818 94 A HN 0.529 nan 8.150 nan 0.000 0.443 95 Y N 0.667 120.949 120.300 -0.029 0.000 2.145 95 Y HA -0.170 4.380 4.550 -0.001 0.000 0.286 95 Y C 1.906 177.753 175.900 -0.089 0.000 1.145 95 Y CA 1.818 59.885 58.100 -0.056 0.000 1.148 95 Y CB -0.381 38.048 38.460 -0.052 0.000 0.981 95 Y HN 0.210 nan 8.280 nan 0.000 0.507 96 L N 0.052 121.186 121.223 -0.148 0.000 2.083 96 L HA -0.222 4.118 4.340 -0.001 0.000 0.209 96 L C 2.355 179.093 176.870 -0.220 0.000 1.083 96 L CA 1.822 56.505 54.840 -0.262 0.000 0.752 96 L CB -0.596 41.401 42.059 -0.103 0.000 0.899 96 L HN 0.282 nan 8.230 nan 0.000 0.433 97 E N -0.009 120.118 120.200 -0.123 0.000 2.153 97 E HA -0.166 4.184 4.350 -0.001 0.000 0.194 97 E C 2.185 178.715 176.600 -0.117 0.000 0.988 97 E CA 0.934 57.280 56.400 -0.091 0.000 0.811 97 E CB -0.248 29.426 29.700 -0.043 0.000 0.746 97 E HN 0.567 nan 8.360 nan 0.000 0.466 98 G N 0.627 109.333 108.800 -0.156 0.000 2.471 98 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.219 98 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.219 98 G C 1.327 176.107 174.900 -0.201 0.000 1.125 98 G CA 0.277 45.285 45.100 -0.154 0.000 0.775 98 G HN 0.080 nan 8.290 nan 0.000 0.548 99 Q N -0.041 119.585 119.800 -0.289 0.000 2.204 99 Q HA 0.220 4.560 4.340 -0.001 0.000 0.209 99 Q C 0.836 176.733 176.000 -0.171 0.000 0.861 99 Q CA -0.227 55.411 55.803 -0.275 0.000 0.971 99 Q CB 0.492 28.969 28.738 -0.435 0.000 1.095 99 Q HN 0.521 nan 8.270 nan 0.000 0.486 100 Q N 0.000 119.724 119.800 -0.127 0.000 2.315 100 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 100 Q CA 0.000 55.758 55.803 -0.075 0.000 1.022 100 Q CB 0.000 28.704 28.738 -0.056 0.000 1.108 100 Q HN 0.000 nan 8.270 nan 0.000 0.481