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 1ql3_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 0.000 177.601 177.584 0.028 0.000 1.274 2 A CA 0.000 52.053 52.037 0.027 0.000 0.836 2 A CB 0.000 19.012 19.000 0.021 0.000 0.831 3 D N 0.652 121.070 120.400 0.031 0.000 2.472 3 D HA 0.504 5.145 4.640 0.001 0.000 0.234 3 D C -1.936 174.389 176.300 0.042 0.000 1.088 3 D CA -1.856 52.161 54.000 0.029 0.000 0.882 3 D CB 1.764 42.575 40.800 0.018 0.000 1.037 3 D HN 0.025 nan 8.370 nan 0.000 0.520 4 P HA -0.084 nan 4.420 nan 0.000 0.217 4 P C 1.066 178.411 177.300 0.074 0.000 1.150 4 P CA 1.093 64.263 63.100 0.117 0.000 0.832 4 P CB 0.322 32.093 31.700 0.118 0.000 0.787 5 A N 0.153 122.990 122.820 0.028 0.000 1.902 5 A HA -0.114 4.206 4.320 0.001 0.000 0.217 5 A C 2.333 179.880 177.584 -0.062 0.000 1.181 5 A CA 2.153 54.179 52.037 -0.018 0.000 0.623 5 A CB -1.611 17.386 19.000 -0.005 0.000 0.818 5 A HN 0.201 nan 8.150 nan 0.000 0.443 6 A N -0.606 122.193 122.820 -0.035 0.000 1.930 6 A HA 0.187 4.507 4.320 0.001 0.000 0.217 6 A C 2.369 179.913 177.584 -0.066 0.000 1.175 6 A CA 1.731 53.744 52.037 -0.040 0.000 0.627 6 A CB -1.268 17.724 19.000 -0.013 0.000 0.815 6 A HN 0.712 nan 8.150 nan 0.000 0.443 7 G N -0.355 108.412 108.800 -0.054 0.000 2.422 7 G HA2 -0.266 3.694 3.960 0.001 0.000 0.218 7 G HA3 -0.266 3.694 3.960 0.001 0.000 0.218 7 G C 1.437 176.149 174.900 -0.313 0.000 1.146 7 G CA 1.087 46.156 45.100 -0.053 0.000 0.769 7 G HN 0.676 nan 8.290 nan 0.000 0.547 8 E N 0.531 120.351 120.200 -0.633 0.000 2.085 8 E HA -0.176 4.175 4.350 0.001 0.000 0.194 8 E C 2.345 178.688 176.600 -0.427 0.000 0.994 8 E CA 1.209 56.946 56.400 -1.106 0.000 0.801 8 E CB -0.100 29.153 29.700 -0.745 0.000 0.743 8 E HN 0.426 nan 8.360 nan 0.000 0.453 9 K N -0.059 120.206 120.400 -0.224 0.000 2.097 9 K HA -0.089 4.231 4.320 0.001 0.000 0.205 9 K C 2.150 178.712 176.600 -0.065 0.000 1.050 9 K CA 1.270 57.494 56.287 -0.105 0.000 0.938 9 K CB 0.032 32.491 32.500 -0.070 0.000 0.718 9 K HN 0.047 nan 8.250 nan 0.000 0.442 10 V N 1.044 120.922 119.914 -0.059 0.000 2.490 10 V HA -0.218 3.902 4.120 0.001 0.000 0.250 10 V C 1.842 177.924 176.094 -0.020 0.000 1.061 10 V CA 1.445 63.733 62.300 -0.020 0.000 1.064 10 V CB -0.529 31.297 31.823 0.005 0.000 0.670 10 V HN 0.229 nan 8.190 nan 0.000 0.461 11 F N 1.990 121.845 119.950 -0.157 0.000 2.494 11 F HA -0.004 4.523 4.527 0.000 0.000 0.298 11 F C 2.057 177.803 175.800 -0.089 0.000 1.106 11 F CA 0.987 58.920 58.000 -0.111 0.000 1.452 11 F CB -0.391 38.564 39.000 -0.076 0.000 1.085 11 F HN 0.175 nan 8.300 nan 0.000 0.569 12 G N 0.025 108.798 108.800 -0.044 0.000 2.470 12 G HA2 -0.268 3.692 3.960 0.001 0.000 0.220 12 G HA3 -0.268 3.692 3.960 0.001 0.000 0.220 12 G C 1.603 176.411 174.900 -0.152 0.000 1.121 12 G CA 0.490 45.550 45.100 -0.066 0.000 0.766 12 G HN 0.349 nan 8.290 nan 0.000 0.553 13 K N -0.560 119.725 120.400 -0.192 0.000 2.487 13 K HA 0.138 4.458 4.320 0.001 0.000 0.192 13 K C 1.320 177.668 176.600 -0.419 0.000 1.027 13 K CA 0.190 56.366 56.287 -0.186 0.000 1.054 13 K CB 0.137 32.609 32.500 -0.047 0.000 0.824 13 K HN 0.384 nan 8.250 nan 0.000 0.510 14 C N 0.144 119.068 119.300 -0.626 0.000 3.270 14 C HA 0.076 4.536 4.460 0.001 0.000 0.369 14 C C 1.978 176.615 174.990 -0.588 0.000 1.326 14 C CA -0.548 58.016 59.018 -0.756 0.000 1.846 14 C CB -0.053 26.955 27.740 -1.221 0.000 2.534 14 C HN 0.467 nan 8.230 nan 0.000 0.649 15 K N 2.682 122.751 120.400 -0.552 0.000 2.281 15 K HA -0.025 4.295 4.320 0.001 0.000 0.203 15 K C 1.830 178.387 176.600 -0.070 0.000 1.046 15 K CA 1.694 57.883 56.287 -0.162 0.000 0.938 15 K CB -0.310 32.209 32.500 0.033 0.000 0.737 15 K HN 0.366 nan 8.250 nan 0.000 0.458 16 A N 0.742 123.498 122.820 -0.107 0.000 2.067 16 A HA -0.066 4.254 4.320 0.001 0.000 0.219 16 A C 1.828 179.366 177.584 -0.077 0.000 1.158 16 A CA 1.257 53.254 52.037 -0.066 0.000 0.661 16 A CB -0.374 18.591 19.000 -0.058 0.000 0.801 16 A HN 0.593 nan 8.150 nan 0.000 0.452 17 C N -2.231 116.993 119.300 -0.128 0.000 3.730 17 C HA 0.367 4.827 4.460 0.001 0.000 0.397 17 C C 0.451 175.245 174.990 -0.328 0.000 1.468 17 C CA -0.664 58.221 59.018 -0.222 0.000 1.931 17 C CB -0.631 26.927 27.740 -0.303 0.000 2.773 17 C HN 0.553 nan 8.230 nan 0.000 0.692 18 H N 0.969 119.996 119.070 -0.070 0.000 2.747 18 H HA 0.508 5.064 4.556 0.001 0.000 0.371 18 H C -0.785 174.629 175.328 0.142 0.000 1.161 18 H CA -0.053 55.999 56.048 0.007 0.000 1.167 18 H CB 1.603 31.358 29.762 -0.011 0.000 1.732 18 H HN 0.231 nan 8.280 nan 0.000 0.544 19 K N 1.480 122.060 120.400 0.300 0.000 2.350 19 K HA 0.426 4.747 4.320 0.001 0.000 0.241 19 K C 0.279 177.003 176.600 0.206 0.000 0.994 19 K CA -0.762 55.674 56.287 0.247 0.000 0.839 19 K CB 2.114 34.701 32.500 0.145 0.000 1.244 19 K HN 0.325 nan 8.250 nan 0.000 0.443 20 L N 1.464 122.744 121.223 0.095 0.000 2.910 20 L HA 0.095 4.436 4.340 0.001 0.000 0.252 20 L C 0.334 177.195 176.870 -0.015 0.000 1.195 20 L CA 0.056 54.886 54.840 -0.017 0.000 1.003 20 L CB 0.147 42.090 42.059 -0.193 0.000 1.328 20 L HN 0.649 nan 8.230 nan 0.000 0.540 21 D N -1.075 119.335 120.400 0.015 0.000 2.424 21 D HA 0.153 4.793 4.640 0.001 0.000 0.220 21 D C 1.333 177.599 176.300 -0.057 0.000 1.150 21 D CA 0.383 54.373 54.000 -0.017 0.000 0.831 21 D CB 0.669 41.467 40.800 -0.003 0.000 0.981 21 D HN 0.144 nan 8.370 nan 0.000 0.500 22 G N 0.295 109.041 108.800 -0.089 0.000 2.199 22 G HA2 -0.298 3.662 3.960 0.001 0.000 0.254 22 G HA3 -0.298 3.662 3.960 0.001 0.000 0.254 22 G C -0.054 174.677 174.900 -0.281 0.000 0.982 22 G CA -0.071 44.819 45.100 -0.351 0.000 0.632 22 G HN 0.500 nan 8.290 nan 0.000 0.529 23 N N 1.679 120.349 118.700 -0.050 0.000 2.499 23 N HA 0.478 5.218 4.740 0.001 0.000 0.281 23 N C -1.002 174.573 175.510 0.109 0.000 1.098 23 N CA -0.497 52.565 53.050 0.020 0.000 0.979 23 N CB 0.874 39.377 38.487 0.027 0.000 1.121 23 N HN 0.163 nan 8.380 nan 0.000 0.466 24 D N 0.538 121.017 120.400 0.132 0.000 2.193 24 D HA 0.411 5.051 4.640 0.001 0.000 0.249 24 D C 0.501 176.880 176.300 0.132 0.000 1.034 24 D CA -0.266 53.831 54.000 0.162 0.000 0.902 24 D CB 2.052 43.006 40.800 0.256 0.000 1.182 24 D HN 0.611 nan 8.370 nan 0.000 0.436 25 G N -0.345 108.523 108.800 0.113 0.000 3.382 25 G HA2 0.203 4.163 3.960 0.001 0.000 0.183 25 G HA3 0.203 4.163 3.960 0.001 0.000 0.183 25 G C 0.978 175.945 174.900 0.111 0.000 1.246 25 G CA -0.171 44.978 45.100 0.082 0.000 0.828 25 G HN 0.309 nan 8.290 nan 0.000 0.728 26 V N 1.380 121.305 119.914 0.019 0.000 2.287 26 V HA 0.126 4.246 4.120 0.001 0.000 0.248 26 V C 1.762 177.896 176.094 0.066 0.000 1.053 26 V CA 2.014 64.326 62.300 0.019 0.000 1.027 26 V CB -0.939 30.852 31.823 -0.054 0.000 0.646 26 V HN 0.707 nan 8.190 nan 0.000 0.447 27 G N -0.292 108.372 108.800 -0.226 0.000 2.489 27 G HA2 0.603 4.564 3.960 0.001 0.000 0.327 27 G HA3 0.603 4.564 3.960 0.001 0.000 0.327 27 G C -2.900 171.678 174.900 -0.536 0.000 1.189 27 G CA -1.298 43.503 45.100 -0.498 0.000 0.962 27 G HN 0.160 nan 8.290 nan 0.000 0.486 28 P HA 0.064 nan 4.420 nan 0.000 0.272 28 P C -0.107 177.126 177.300 -0.112 0.000 1.240 28 P CA -0.199 62.482 63.100 -0.699 0.000 0.791 28 P CB 0.465 31.593 31.700 -0.953 0.000 0.978 29 H N 1.165 120.210 119.070 -0.041 0.000 2.897 29 H HA 0.081 4.637 4.556 0.000 0.000 0.347 29 H C 0.348 175.683 175.328 0.012 0.000 1.068 29 H CA -0.033 56.035 56.048 0.032 0.000 1.426 29 H CB 0.375 30.148 29.762 0.018 0.000 1.410 29 H HN 0.347 nan 8.280 nan 0.000 0.597 30 L N 1.807 123.052 121.223 0.036 0.000 2.616 30 L HA 0.002 4.342 4.340 0.001 0.000 0.229 30 L C 0.769 177.601 176.870 -0.062 0.000 1.110 30 L CA -0.237 54.548 54.840 -0.092 0.000 0.884 30 L CB -0.143 41.858 42.059 -0.097 0.000 1.115 30 L HN 0.654 nan 8.230 nan 0.000 0.481 31 N N 1.436 120.152 118.700 0.027 0.000 2.452 31 N HA 0.006 4.747 4.740 0.001 0.000 0.266 31 N C 0.897 176.432 175.510 0.043 0.000 1.209 31 N CA 1.017 54.059 53.050 -0.012 0.000 0.929 31 N CB 1.149 39.634 38.487 -0.003 0.000 1.063 31 N HN 0.204 nan 8.380 nan 0.000 0.472 32 G N 0.669 109.455 108.800 -0.023 0.000 2.136 32 G HA2 -0.307 3.654 3.960 0.001 0.000 0.242 32 G HA3 -0.307 3.654 3.960 0.001 0.000 0.242 32 G C 0.481 175.382 174.900 0.002 0.000 0.989 32 G CA 0.156 45.258 45.100 0.003 0.000 0.682 32 G HN 0.619 nan 8.290 nan 0.000 0.522 33 V N 0.114 120.006 119.914 -0.036 0.000 2.719 33 V HA 0.135 4.256 4.120 0.001 0.000 0.252 33 V C 1.707 177.828 176.094 0.045 0.000 1.065 33 V CA 1.508 63.791 62.300 -0.027 0.000 1.086 33 V CB 0.098 31.833 31.823 -0.146 0.000 0.700 33 V HN 0.459 nan 8.190 nan 0.000 0.467 34 V N 2.223 122.148 119.914 0.019 0.000 2.450 34 V HA 0.488 4.608 4.120 0.001 0.000 0.281 34 V C 1.551 177.687 176.094 0.070 0.000 1.019 34 V CA 0.923 63.257 62.300 0.056 0.000 1.062 34 V CB -0.418 31.417 31.823 0.020 0.000 0.979 34 V HN 0.717 nan 8.190 nan 0.000 0.477 35 G N 4.089 112.953 108.800 0.106 0.000 2.179 35 G HA2 -0.288 3.673 3.960 0.001 0.000 0.260 35 G HA3 -0.288 3.673 3.960 0.001 0.000 0.260 35 G C 0.469 175.402 174.900 0.054 0.000 0.977 35 G CA 0.383 45.522 45.100 0.065 0.000 0.641 35 G HN 0.727 nan 8.290 nan 0.000 0.533 36 R N 0.986 121.543 120.500 0.095 0.000 2.490 36 R HA 0.464 4.804 4.340 0.001 0.000 0.280 36 R C 0.310 176.629 176.300 0.033 0.000 1.077 36 R CA 0.136 56.282 56.100 0.078 0.000 1.065 36 R CB 0.226 30.590 30.300 0.107 0.000 1.003 36 R HN 0.107 nan 8.270 nan 0.000 0.470 37 T N 3.307 117.849 114.554 -0.020 0.000 2.908 37 T HA 0.009 4.359 4.350 0.001 0.000 0.301 37 T C -0.002 174.595 174.700 -0.171 0.000 1.019 37 T CA -0.228 61.809 62.100 -0.105 0.000 1.152 37 T CB 0.450 69.275 68.868 -0.072 0.000 0.966 37 T HN 0.285 nan 8.240 nan 0.000 0.540 38 V N 3.576 123.256 119.914 -0.391 0.000 2.599 38 V HA 0.315 4.436 4.120 0.001 0.000 0.300 38 V C 1.133 177.005 176.094 -0.370 0.000 1.034 38 V CA 0.504 62.486 62.300 -0.530 0.000 1.115 38 V CB -0.192 31.142 31.823 -0.815 0.000 0.934 38 V HN 1.255 nan 8.190 nan 0.000 0.485 39 A N 4.016 126.545 122.820 -0.484 0.000 2.930 39 A HA -0.137 4.183 4.320 0.001 0.000 0.273 39 A C 1.540 178.826 177.584 -0.496 0.000 1.435 39 A CA 0.851 52.207 52.037 -1.134 0.000 0.780 39 A CB -1.743 16.783 19.000 -0.789 0.000 1.034 39 A HN 1.543 nan 8.150 nan 0.000 0.562 40 G N -1.427 107.284 108.800 -0.149 0.000 2.986 40 G HA2 0.396 4.356 3.960 0.001 0.000 0.213 40 G HA3 0.396 4.356 3.960 0.001 0.000 0.213 40 G C 0.464 175.466 174.900 0.170 0.000 1.156 40 G CA 0.678 45.792 45.100 0.024 0.000 0.763 40 G HN 0.988 nan 8.290 nan 0.000 0.547 41 V N 2.588 122.702 119.914 0.333 0.000 2.364 41 V HA 0.073 4.193 4.120 0.001 0.000 0.252 41 V C -0.335 175.976 176.094 0.361 0.000 1.075 41 V CA -0.854 61.640 62.300 0.323 0.000 1.033 41 V CB -0.101 31.862 31.823 0.233 0.000 1.116 41 V HN 0.209 nan 8.190 nan 0.000 0.488 42 D N 4.367 124.914 120.400 0.246 0.000 2.583 42 D HA 0.352 4.992 4.640 0.001 0.000 0.232 42 D C 1.265 177.681 176.300 0.192 0.000 1.128 42 D CA 1.927 56.045 54.000 0.197 0.000 0.859 42 D CB 0.623 41.502 40.800 0.131 0.000 1.169 42 D HN 0.793 nan 8.370 nan 0.000 0.481 43 G N 1.908 110.808 108.800 0.167 0.000 2.258 43 G HA2 -0.296 3.664 3.960 0.001 0.000 0.233 43 G HA3 -0.296 3.664 3.960 0.001 0.000 0.233 43 G C 0.332 175.288 174.900 0.092 0.000 1.006 43 G CA -0.189 44.979 45.100 0.114 0.000 0.620 43 G HN 0.502 nan 8.290 nan 0.000 0.511 44 F N 2.238 122.183 119.950 -0.008 0.000 2.471 44 F HA 0.610 5.138 4.527 0.001 0.000 0.353 44 F C 0.559 176.237 175.800 -0.203 0.000 1.113 44 F CA -0.678 57.208 58.000 -0.191 0.000 1.262 44 F CB 0.813 39.535 39.000 -0.464 0.000 1.146 44 F HN 0.063 nan 8.300 nan 0.000 0.578 45 N N 5.205 123.238 118.700 -1.113 0.000 2.807 45 N HA 0.082 4.823 4.740 0.001 0.000 0.259 45 N C -1.438 173.760 175.510 -0.520 0.000 1.149 45 N CA -0.057 52.617 53.050 -0.627 0.000 1.042 45 N CB -0.558 37.628 38.487 -0.501 0.000 1.367 45 N HN 0.412 nan 8.380 nan 0.000 0.516 46 Y N 0.339 120.639 120.300 -0.001 0.000 2.326 46 Y HA 0.142 4.692 4.550 0.000 0.000 0.333 46 Y C 1.560 177.517 175.900 0.095 0.000 1.240 46 Y CA -0.460 57.755 58.100 0.192 0.000 1.365 46 Y CB 0.614 39.221 38.460 0.245 0.000 1.289 46 Y HN 0.367 nan 8.280 nan 0.000 0.548 47 S N 0.272 116.159 115.700 0.313 0.000 2.589 47 S HA 0.022 4.492 4.470 0.001 0.000 0.265 47 S C 0.587 175.286 174.600 0.164 0.000 1.342 47 S CA -0.549 57.764 58.200 0.189 0.000 1.005 47 S CB 0.736 64.046 63.200 0.184 0.000 0.909 47 S HN 0.693 nan 8.310 nan 0.000 0.555 48 D N 1.980 122.447 120.400 0.111 0.000 2.117 48 D HA -0.037 4.603 4.640 0.001 0.000 0.198 48 D C -0.548 175.802 176.300 0.083 0.000 0.982 48 D CA 1.291 55.342 54.000 0.085 0.000 0.828 48 D CB -1.576 39.260 40.800 0.061 0.000 0.967 48 D HN 0.538 nan 8.370 nan 0.000 0.464 49 P HA -0.143 nan 4.420 nan 0.000 0.217 49 P C 1.756 179.123 177.300 0.111 0.000 1.150 49 P CA 0.961 64.122 63.100 0.101 0.000 0.832 49 P CB 0.015 31.786 31.700 0.118 0.000 0.787 50 M N 0.516 120.188 119.600 0.119 0.000 2.086 50 M HA -0.108 4.372 4.480 0.001 0.000 0.261 50 M C 1.971 178.258 176.300 -0.021 0.000 1.067 50 M CA 1.933 57.275 55.300 0.069 0.000 1.116 50 M CB -0.869 31.823 32.600 0.154 0.000 1.348 50 M HN -0.249 nan 8.290 nan 0.000 0.407 51 K N -0.633 119.765 120.400 -0.003 0.000 2.209 51 K HA -0.034 4.286 4.320 0.001 0.000 0.204 51 K C 1.755 178.335 176.600 -0.035 0.000 1.048 51 K CA 1.250 57.509 56.287 -0.047 0.000 0.940 51 K CB -0.312 32.200 32.500 0.019 0.000 0.729 51 K HN 0.443 nan 8.250 nan 0.000 0.451 52 A N 0.171 122.991 122.820 0.000 0.000 2.132 52 A HA -0.069 4.251 4.320 0.001 0.000 0.213 52 A C 1.662 179.223 177.584 -0.037 0.000 1.154 52 A CA 0.642 52.670 52.037 -0.015 0.000 0.753 52 A CB -0.437 18.564 19.000 0.001 0.000 0.826 52 A HN 0.299 nan 8.150 nan 0.000 0.469 53 H N 0.108 119.113 119.070 -0.108 0.000 2.319 53 H HA 0.195 4.751 4.556 0.000 0.000 0.299 53 H C 1.316 176.533 175.328 -0.185 0.000 1.092 53 H CA 1.480 57.439 56.048 -0.148 0.000 1.302 53 H CB -0.219 29.421 29.762 -0.202 0.000 1.373 53 H HN 0.751 nan 8.280 nan 0.000 0.497 54 G N -1.642 107.087 108.800 -0.118 0.000 2.855 54 G HA2 0.209 4.170 3.960 0.001 0.000 0.352 54 G HA3 0.209 4.170 3.960 0.001 0.000 0.352 54 G C 0.491 175.281 174.900 -0.184 0.000 1.415 54 G CA 0.211 45.212 45.100 -0.164 0.000 0.871 54 G HN 1.387 nan 8.290 nan 0.000 0.543 55 G N -0.661 108.031 108.800 -0.181 0.000 2.741 55 G HA2 0.308 4.268 3.960 0.001 0.000 0.222 55 G HA3 0.308 4.268 3.960 0.001 0.000 0.222 55 G C -0.505 174.238 174.900 -0.262 0.000 1.364 55 G CA 0.712 45.698 45.100 -0.190 0.000 0.866 55 G HN 1.561 nan 8.290 nan 0.000 0.555 56 D N -1.029 119.222 120.400 -0.248 0.000 2.374 56 D HA 0.432 5.072 4.640 0.001 0.000 0.239 56 D C -0.368 175.756 176.300 -0.293 0.000 0.991 56 D CA -0.450 53.399 54.000 -0.252 0.000 0.960 56 D CB 0.905 41.648 40.800 -0.096 0.000 1.284 56 D HN 0.490 nan 8.370 nan 0.000 0.512 57 W N 1.891 123.153 121.300 -0.064 0.000 1.606 57 W HA 0.138 4.798 4.660 0.000 0.000 0.455 57 W C 0.860 177.358 176.519 -0.034 0.000 0.711 57 W CA -0.491 56.812 57.345 -0.070 0.000 1.876 57 W CB -0.243 29.159 29.460 -0.097 0.000 1.776 57 W HN 0.159 nan 8.180 nan 0.000 0.229 58 T N -1.213 113.445 114.554 0.174 0.000 2.856 58 T HA 0.077 4.428 4.350 0.001 0.000 0.306 58 T C -1.545 173.249 174.700 0.155 0.000 1.062 58 T CA -1.223 60.950 62.100 0.122 0.000 1.083 58 T CB 1.289 70.199 68.868 0.070 0.000 0.984 58 T HN -0.011 nan 8.240 nan 0.000 0.542 59 P HA -0.117 nan 4.420 nan 0.000 0.216 59 P C 1.531 178.900 177.300 0.115 0.000 1.150 59 P CA 1.088 64.248 63.100 0.099 0.000 0.843 59 P CB 0.095 31.835 31.700 0.067 0.000 0.787 60 E N -0.036 120.228 120.200 0.107 0.000 2.047 60 E HA -0.148 4.203 4.350 0.001 0.000 0.191 60 E C 1.960 178.655 176.600 0.158 0.000 0.987 60 E CA 1.618 58.084 56.400 0.109 0.000 0.799 60 E CB -1.196 28.553 29.700 0.082 0.000 0.752 60 E HN 0.038 nan 8.360 nan 0.000 0.449 61 A N 0.752 123.686 122.820 0.189 0.000 1.883 61 A HA -0.166 4.154 4.320 0.001 0.000 0.217 61 A C 2.412 180.259 177.584 0.438 0.000 1.186 61 A CA 1.602 53.805 52.037 0.277 0.000 0.624 61 A CB -0.922 18.204 19.000 0.210 0.000 0.822 61 A HN 0.364 nan 8.150 nan 0.000 0.444 62 L N -0.449 121.021 121.223 0.412 0.000 2.012 62 L HA -0.310 4.030 4.340 0.001 0.000 0.210 62 L C 3.066 180.056 176.870 0.199 0.000 1.073 62 L CA 2.055 57.049 54.840 0.256 0.000 0.748 62 L CB -0.600 41.533 42.059 0.123 0.000 0.891 62 L HN 0.753 nan 8.230 nan 0.000 0.431 63 Q N -0.021 119.876 119.800 0.161 0.000 2.124 63 Q HA -0.229 4.111 4.340 0.001 0.000 0.202 63 Q C 1.743 177.824 176.000 0.135 0.000 0.977 63 Q CA 1.816 57.691 55.803 0.120 0.000 0.850 63 Q CB -0.426 28.368 28.738 0.092 0.000 0.901 63 Q HN 0.452 nan 8.270 nan 0.000 0.429 64 E N -0.256 120.050 120.200 0.177 0.000 2.047 64 E HA -0.138 4.212 4.350 0.001 0.000 0.191 64 E C 1.667 178.399 176.600 0.220 0.000 0.987 64 E CA 1.065 57.571 56.400 0.176 0.000 0.799 64 E CB -0.283 29.530 29.700 0.188 0.000 0.752 64 E HN 0.418 nan 8.360 nan 0.000 0.449 65 F N 1.542 121.570 119.950 0.131 0.000 2.126 65 F HA -0.157 4.371 4.527 0.000 0.000 0.299 65 F C 1.841 177.681 175.800 0.067 0.000 1.096 65 F CA 1.264 59.332 58.000 0.112 0.000 1.255 65 F CB -0.098 38.974 39.000 0.120 0.000 0.997 65 F HN -0.087 nan 8.300 nan 0.000 0.479 66 L N -0.747 120.479 121.223 0.005 0.000 2.376 66 L HA -0.133 4.207 4.340 0.001 0.000 0.219 66 L C 2.103 178.974 176.870 0.002 0.000 1.133 66 L CA 1.221 56.028 54.840 -0.055 0.000 0.816 66 L CB -0.946 41.125 42.059 0.020 0.000 0.933 66 L HN 0.115 nan 8.230 nan 0.000 0.449 67 T N -1.015 113.540 114.554 0.002 0.000 2.896 67 T HA -0.057 4.293 4.350 0.001 0.000 0.263 67 T C 0.931 175.593 174.700 -0.064 0.000 1.050 67 T CA 0.949 63.043 62.100 -0.011 0.000 1.140 67 T CB -0.047 68.832 68.868 0.018 0.000 0.877 67 T HN 0.110 nan 8.240 nan 0.000 0.457 68 N N 0.127 118.784 118.700 -0.071 0.000 2.969 68 N HA 0.207 4.947 4.740 0.001 0.000 0.230 68 N C -2.770 172.682 175.510 -0.096 0.000 1.397 68 N CA -1.273 51.724 53.050 -0.088 0.000 0.762 68 N CB 1.638 40.107 38.487 -0.030 0.000 1.495 68 N HN -0.145 nan 8.380 nan 0.000 0.583 69 P HA -0.164 nan 4.420 nan 0.000 0.216 69 P C 1.084 178.428 177.300 0.073 0.000 1.157 69 P CA 1.401 64.276 63.100 -0.374 0.000 0.880 69 P CB 0.460 31.888 31.700 -0.454 0.000 0.791 70 K N -0.922 119.507 120.400 0.047 0.000 2.283 70 K HA 0.039 4.359 4.320 0.001 0.000 0.202 70 K C 1.954 178.622 176.600 0.113 0.000 1.048 70 K CA 1.254 57.599 56.287 0.098 0.000 0.948 70 K CB -0.800 31.730 32.500 0.051 0.000 0.742 70 K HN 0.120 nan 8.250 nan 0.000 0.458 71 A N 0.778 123.658 122.820 0.099 0.000 1.930 71 A HA -0.037 4.283 4.320 0.001 0.000 0.215 71 A C 2.369 180.049 177.584 0.160 0.000 1.176 71 A CA 0.902 53.002 52.037 0.105 0.000 0.632 71 A CB -0.194 18.851 19.000 0.075 0.000 0.819 71 A HN 0.048 nan 8.150 nan 0.000 0.445 72 V N -0.786 119.269 119.914 0.236 0.000 2.446 72 V HA -0.008 4.113 4.120 0.001 0.000 0.244 72 V C 0.576 176.850 176.094 0.300 0.000 1.039 72 V CA 1.126 63.607 62.300 0.302 0.000 1.045 72 V CB 0.097 32.172 31.823 0.420 0.000 0.681 72 V HN 0.199 nan 8.190 nan 0.000 0.459 73 V N 1.551 121.657 119.914 0.319 0.000 2.320 73 V HA 0.287 4.408 4.120 0.001 0.000 0.268 73 V C -0.027 176.202 176.094 0.225 0.000 1.021 73 V CA -0.884 61.574 62.300 0.263 0.000 0.813 73 V CB 1.013 32.976 31.823 0.234 0.000 1.054 73 V HN 0.319 nan 8.190 nan 0.000 0.444 74 K N 2.842 123.347 120.400 0.174 0.000 2.436 74 K HA 0.408 4.729 4.320 0.001 0.000 0.282 74 K C 1.217 177.891 176.600 0.122 0.000 1.044 74 K CA 1.224 57.588 56.287 0.129 0.000 1.028 74 K CB 0.258 32.817 32.500 0.099 0.000 0.919 74 K HN 0.993 nan 8.250 nan 0.000 0.474 75 G N 2.335 111.203 108.800 0.113 0.000 2.157 75 G HA2 -0.262 3.698 3.960 0.001 0.000 0.239 75 G HA3 -0.262 3.698 3.960 0.001 0.000 0.239 75 G C 0.250 175.228 174.900 0.131 0.000 0.982 75 G CA 0.265 45.427 45.100 0.105 0.000 0.650 75 G HN 0.739 nan 8.290 nan 0.000 0.527 76 T N 0.393 115.049 114.554 0.171 0.000 2.932 76 T HA 0.386 4.736 4.350 0.001 0.000 0.312 76 T C 1.774 176.583 174.700 0.181 0.000 1.071 76 T CA 1.090 63.320 62.100 0.216 0.000 1.128 76 T CB 0.415 69.475 68.868 0.320 0.000 0.984 76 T HN 0.639 nan 8.240 nan 0.000 0.549 77 K N 3.781 124.296 120.400 0.192 0.000 2.404 77 K HA 0.181 4.502 4.320 0.001 0.000 0.194 77 K C 0.897 177.589 176.600 0.153 0.000 1.023 77 K CA -0.090 56.287 56.287 0.149 0.000 1.094 77 K CB -0.063 32.515 32.500 0.130 0.000 0.841 77 K HN 0.575 nan 8.250 nan 0.000 0.523 78 M N 2.248 121.969 119.600 0.201 0.000 2.350 78 M HA 0.150 4.630 4.480 0.001 0.000 0.338 78 M C -0.437 175.944 176.300 0.136 0.000 1.559 78 M CA 0.013 55.425 55.300 0.187 0.000 1.217 78 M CB 0.761 33.527 32.600 0.275 0.000 1.808 78 M HN 0.244 nan 8.290 nan 0.000 0.458 79 A N 6.802 129.688 122.820 0.111 0.000 3.168 79 A HA 0.327 4.647 4.320 0.001 0.000 0.260 79 A C -0.933 176.730 177.584 0.131 0.000 1.598 79 A CA -0.429 51.661 52.037 0.087 0.000 1.285 79 A CB -0.690 18.345 19.000 0.059 0.000 1.149 79 A HN 0.857 nan 8.150 nan 0.000 0.630 80 F N 0.797 120.710 119.950 -0.062 0.000 2.493 80 F HA 0.533 5.060 4.527 0.000 0.000 0.329 80 F C 0.969 176.705 175.800 -0.106 0.000 1.126 80 F CA -0.432 57.514 58.000 -0.090 0.000 0.937 80 F CB 1.750 40.678 39.000 -0.120 0.000 1.146 80 F HN 0.305 nan 8.300 nan 0.000 0.442 81 A N 4.124 126.509 122.820 -0.724 0.000 1.902 81 A HA 0.405 4.726 4.320 0.001 0.000 0.217 81 A C 1.149 178.320 177.584 -0.688 0.000 1.181 81 A CA 1.376 53.059 52.037 -0.592 0.000 0.623 81 A CB -1.172 17.548 19.000 -0.466 0.000 0.818 81 A HN 1.781 nan 8.150 nan 0.000 0.443 82 G N -2.831 105.194 108.800 -1.291 0.000 2.362 82 G HA2 0.233 4.193 3.960 0.001 0.000 0.656 82 G HA3 0.233 4.193 3.960 0.001 0.000 0.656 82 G C -0.982 173.691 174.900 -0.379 0.000 1.376 82 G CA -0.575 44.147 45.100 -0.630 0.000 0.971 82 G HN 0.618 nan 8.290 nan 0.000 0.636 83 L N 2.203 123.412 121.223 -0.022 0.000 2.283 83 L HA 0.374 4.714 4.340 0.001 0.000 0.281 83 L C -0.973 175.895 176.870 -0.003 0.000 1.033 83 L CA -1.948 52.916 54.840 0.040 0.000 0.848 83 L CB 2.095 44.232 42.059 0.130 0.000 1.226 83 L HN 0.496 nan 8.230 nan 0.000 0.429 84 P HA -0.106 nan 4.420 nan 0.000 0.223 84 P C 0.048 177.346 177.300 -0.003 0.000 1.151 84 P CA 0.858 63.944 63.100 -0.023 0.000 0.787 84 P CB 0.356 32.034 31.700 -0.037 0.000 0.788 85 K N 0.151 120.554 120.400 0.005 0.000 2.276 85 K HA 0.139 4.460 4.320 0.001 0.000 0.285 85 K C 1.098 177.710 176.600 0.020 0.000 1.062 85 K CA -0.504 55.790 56.287 0.011 0.000 0.918 85 K CB 1.096 33.602 32.500 0.010 0.000 1.055 85 K HN -0.149 nan 8.250 nan 0.000 0.477 86 I N 3.749 124.332 120.570 0.021 0.000 2.264 86 I HA -0.280 3.891 4.170 0.001 0.000 0.248 86 I C 1.294 177.428 176.117 0.028 0.000 1.111 86 I CA 1.897 63.214 61.300 0.027 0.000 1.382 86 I CB 0.058 38.074 38.000 0.026 0.000 1.060 86 I HN 0.623 nan 8.210 nan 0.000 0.418 87 E N 0.466 120.679 120.200 0.023 0.000 2.085 87 E HA -0.226 4.124 4.350 0.001 0.000 0.194 87 E C 1.851 178.467 176.600 0.026 0.000 0.994 87 E CA 1.628 58.041 56.400 0.023 0.000 0.801 87 E CB -0.499 29.211 29.700 0.017 0.000 0.743 87 E HN 0.504 nan 8.360 nan 0.000 0.453 88 D N 0.453 120.869 120.400 0.026 0.000 2.117 88 D HA -0.099 4.541 4.640 0.001 0.000 0.197 88 D C 1.935 178.260 176.300 0.041 0.000 0.987 88 D CA 0.962 54.980 54.000 0.031 0.000 0.829 88 D CB -0.161 40.658 40.800 0.032 0.000 0.961 88 D HN 0.160 nan 8.370 nan 0.000 0.460 89 R N 0.683 121.209 120.500 0.045 0.000 2.075 89 R HA 0.041 4.382 4.340 0.001 0.000 0.232 89 R C 2.271 178.602 176.300 0.053 0.000 1.126 89 R CA 1.157 57.288 56.100 0.051 0.000 0.963 89 R CB -0.284 30.048 30.300 0.053 0.000 0.858 89 R HN 0.095 nan 8.270 nan 0.000 0.435 90 A N 1.819 124.668 122.820 0.047 0.000 1.898 90 A HA -0.156 4.164 4.320 0.001 0.000 0.216 90 A C 1.760 179.375 177.584 0.051 0.000 1.181 90 A CA 1.353 53.417 52.037 0.046 0.000 0.620 90 A CB -0.366 18.657 19.000 0.038 0.000 0.819 90 A HN 0.222 nan 8.150 nan 0.000 0.442 91 N N -0.142 118.587 118.700 0.048 0.000 2.142 91 N HA -0.122 4.619 4.740 0.001 0.000 0.186 91 N C 1.598 177.160 175.510 0.086 0.000 1.023 91 N CA 1.435 54.517 53.050 0.054 0.000 0.852 91 N CB -0.599 37.909 38.487 0.034 0.000 0.998 91 N HN 0.419 nan 8.380 nan 0.000 0.424 92 L N 1.265 122.541 121.223 0.088 0.000 2.046 92 L HA 0.001 4.341 4.340 0.001 0.000 0.208 92 L C 1.899 178.863 176.870 0.157 0.000 1.077 92 L CA 1.309 56.236 54.840 0.144 0.000 0.747 92 L CB -0.491 41.635 42.059 0.112 0.000 0.896 92 L HN 0.102 nan 8.230 nan 0.000 0.432 93 I N -0.449 120.176 120.570 0.092 0.000 2.286 93 I HA -0.268 3.902 4.170 0.001 0.000 0.248 93 I C 2.572 178.720 176.117 0.052 0.000 1.115 93 I CA 1.061 62.398 61.300 0.060 0.000 1.392 93 I CB -0.623 37.406 38.000 0.049 0.000 1.065 93 I HN 0.374 nan 8.210 nan 0.000 0.418 94 A N 0.269 123.131 122.820 0.069 0.000 1.902 94 A HA -0.283 4.037 4.320 0.001 0.000 0.217 94 A C 2.291 179.916 177.584 0.069 0.000 1.181 94 A CA 1.567 53.639 52.037 0.057 0.000 0.623 94 A CB -0.968 18.069 19.000 0.061 0.000 0.818 94 A HN 0.523 nan 8.150 nan 0.000 0.443 95 Y N 0.657 120.942 120.300 -0.025 0.000 2.145 95 Y HA -0.162 4.388 4.550 0.000 0.000 0.286 95 Y C 1.932 177.782 175.900 -0.084 0.000 1.145 95 Y CA 1.781 59.849 58.100 -0.053 0.000 1.148 95 Y CB -0.446 37.986 38.460 -0.047 0.000 0.981 95 Y HN 0.209 nan 8.280 nan 0.000 0.507 96 L N 0.046 121.166 121.223 -0.171 0.000 2.079 96 L HA -0.235 4.106 4.340 0.001 0.000 0.210 96 L C 2.363 179.102 176.870 -0.219 0.000 1.081 96 L CA 1.872 56.547 54.840 -0.274 0.000 0.752 96 L CB -0.625 41.367 42.059 -0.110 0.000 0.896 96 L HN 0.281 nan 8.230 nan 0.000 0.433 97 E N -0.001 120.128 120.200 -0.119 0.000 2.153 97 E HA -0.173 4.177 4.350 0.001 0.000 0.194 97 E C 2.177 178.711 176.600 -0.110 0.000 0.988 97 E CA 0.979 57.329 56.400 -0.084 0.000 0.811 97 E CB -0.260 29.419 29.700 -0.035 0.000 0.746 97 E HN 0.569 nan 8.360 nan 0.000 0.466 98 G N 0.473 109.185 108.800 -0.147 0.000 2.534 98 G HA2 -0.191 3.769 3.960 0.001 0.000 0.217 98 G HA3 -0.191 3.769 3.960 0.001 0.000 0.217 98 G C 1.314 176.097 174.900 -0.195 0.000 1.128 98 G CA 0.235 45.249 45.100 -0.143 0.000 0.784 98 G HN 0.071 nan 8.290 nan 0.000 0.542 99 Q N -0.063 119.564 119.800 -0.287 0.000 2.204 99 Q HA 0.220 4.560 4.340 0.001 0.000 0.209 99 Q C 0.878 176.774 176.000 -0.173 0.000 0.861 99 Q CA -0.220 55.414 55.803 -0.281 0.000 0.971 99 Q CB 0.466 28.931 28.738 -0.455 0.000 1.095 99 Q HN 0.507 nan 8.270 nan 0.000 0.486 100 Q N 0.000 119.725 119.800 -0.125 0.000 2.315 100 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 100 Q CA 0.000 55.760 55.803 -0.072 0.000 1.022 100 Q CB 0.000 28.707 28.738 -0.052 0.000 1.108 100 Q HN 0.000 nan 8.270 nan 0.000 0.481