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 2wrl_1_Y DATA FIRST_RESID 2 DATA SEQUENCE RVKMHVKKGD TVLVASGKYK GRVGKVKEVL PKKYAVIVEG VNIVKKAVRV DATA SEQUENCE SPKYPQGGFI EKEAPLHASK VRPICPACGK PTRVRKKFLE NGKKIRVCAK DATA SEQUENCE CGGALDT 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.316 176.300 0.026 0.000 0.893 2 R CA 0.000 56.113 56.100 0.021 0.000 0.921 2 R CB 0.000 30.309 30.300 0.015 0.000 0.687 3 V N 3.812 123.743 119.914 0.029 0.000 3.191 3 V HA -0.399 3.721 4.120 -0.000 0.000 0.181 3 V C 1.447 177.571 176.094 0.051 0.000 0.444 3 V CA 2.415 64.734 62.300 0.031 0.000 1.114 3 V CB -1.472 30.361 31.823 0.017 0.000 1.275 3 V HN 0.794 nan 8.190 nan 0.000 1.153 4 K N -0.943 119.502 120.400 0.074 0.000 2.353 4 K HA 0.344 4.664 4.320 -0.000 0.000 0.195 4 K C 0.741 177.490 176.600 0.248 0.000 1.031 4 K CA -0.015 56.352 56.287 0.134 0.000 1.079 4 K CB 0.308 32.879 32.500 0.119 0.000 0.857 4 K HN 0.524 nan 8.250 nan 0.000 0.535 5 M N 2.055 121.744 119.600 0.147 0.000 2.240 5 M HA 0.067 4.546 4.480 -0.000 0.000 0.317 5 M C -0.268 176.168 176.300 0.226 0.000 1.087 5 M CA 0.497 55.849 55.300 0.087 0.000 1.176 5 M CB -0.006 32.606 32.600 0.021 0.000 1.439 5 M HN 0.388 nan 8.290 nan 0.000 0.452 6 H N -2.852 116.282 119.070 0.107 0.000 2.987 6 H HA 0.337 4.893 4.556 -0.000 0.000 0.316 6 H C 0.299 175.666 175.328 0.063 0.000 1.380 6 H CA -1.130 54.993 56.048 0.126 0.000 1.160 6 H CB 0.006 29.925 29.762 0.261 0.000 1.865 6 H HN 0.304 nan 8.280 nan 0.000 0.521 7 V N -0.989 119.042 119.914 0.195 0.000 2.351 7 V HA -0.433 3.687 4.120 -0.000 0.000 0.245 7 V C 0.679 176.794 176.094 0.035 0.000 1.059 7 V CA 2.485 64.848 62.300 0.104 0.000 1.105 7 V CB -1.305 30.590 31.823 0.121 0.000 0.845 7 V HN 0.785 nan 8.190 nan 0.000 0.477 8 K N 0.323 120.741 120.400 0.031 0.000 2.450 8 K HA 0.707 5.027 4.320 -0.000 0.000 0.248 8 K C -0.055 176.494 176.600 -0.084 0.000 1.056 8 K CA -0.735 55.542 56.287 -0.016 0.000 0.974 8 K CB 0.823 33.328 32.500 0.009 0.000 1.334 8 K HN 0.671 nan 8.250 nan 0.000 0.516 9 K N -1.929 118.436 120.400 -0.059 0.000 2.128 9 K HA 0.472 4.792 4.320 -0.000 0.000 0.254 9 K C -0.130 176.445 176.600 -0.042 0.000 0.872 9 K CA -1.095 55.150 56.287 -0.070 0.000 0.733 9 K CB 0.064 32.525 32.500 -0.065 0.000 1.521 9 K HN 0.479 nan 8.250 nan 0.000 0.406 10 G N 1.624 110.402 108.800 -0.036 0.000 3.008 10 G HA2 0.312 4.272 3.960 -0.000 0.000 0.272 10 G HA3 0.312 4.272 3.960 -0.000 0.000 0.272 10 G C -0.860 174.029 174.900 -0.019 0.000 0.764 10 G CA 0.422 45.506 45.100 -0.025 0.000 2.029 10 G HN 0.621 nan 8.290 nan 0.000 0.587 11 D N -1.156 119.234 120.400 -0.017 0.000 3.057 11 D HA 0.393 5.033 4.640 -0.000 0.000 0.328 11 D C -0.300 175.994 176.300 -0.008 0.000 1.317 11 D CA -0.587 53.406 54.000 -0.012 0.000 0.973 11 D CB 0.255 41.049 40.800 -0.011 0.000 1.424 11 D HN -0.072 nan 8.370 nan 0.000 0.569 12 T N -0.233 114.318 114.554 -0.005 0.000 2.897 12 T HA 0.586 4.936 4.350 -0.000 0.000 0.294 12 T C -0.569 174.131 174.700 0.000 0.000 1.004 12 T CA -0.352 61.747 62.100 -0.002 0.000 1.106 12 T CB 1.061 69.929 68.868 0.000 0.000 0.949 12 T HN 0.411 nan 8.240 nan 0.000 0.520 13 V N 2.575 122.491 119.914 0.003 0.000 3.253 13 V HA 0.724 4.843 4.120 -0.000 0.000 0.300 13 V C -1.881 174.219 176.094 0.010 0.000 1.398 13 V CA -1.008 61.296 62.300 0.006 0.000 1.067 13 V CB 2.452 34.278 31.823 0.004 0.000 1.102 13 V HN 0.734 nan 8.190 nan 0.000 0.455 14 L N 2.569 123.800 121.223 0.013 0.000 2.341 14 L HA 0.754 5.094 4.340 -0.000 0.000 0.278 14 L C -0.851 176.032 176.870 0.021 0.000 1.005 14 L CA -0.095 54.755 54.840 0.017 0.000 0.818 14 L CB 1.852 43.921 42.059 0.016 0.000 1.259 14 L HN 0.419 nan 8.230 nan 0.000 0.418 15 V N 5.681 125.613 119.914 0.030 0.000 2.408 15 V HA 0.469 4.588 4.120 -0.000 0.000 0.267 15 V C 1.031 177.148 176.094 0.039 0.000 1.047 15 V CA 0.388 62.710 62.300 0.037 0.000 0.937 15 V CB 0.728 32.586 31.823 0.059 0.000 0.999 15 V HN 0.970 nan 8.190 nan 0.000 0.472 16 A N 3.629 126.467 122.820 0.029 0.000 2.545 16 A HA 0.353 4.673 4.320 -0.000 0.000 0.277 16 A C 1.492 179.091 177.584 0.025 0.000 1.301 16 A CA 0.408 52.460 52.037 0.024 0.000 0.935 16 A CB -0.016 18.992 19.000 0.014 0.000 1.093 16 A HN 0.836 nan 8.150 nan 0.000 0.519 17 S N -0.462 115.261 115.700 0.039 0.000 2.118 17 S HA 0.510 4.980 4.470 -0.000 0.000 0.175 17 S C 1.318 175.948 174.600 0.049 0.000 1.365 17 S CA 0.704 58.930 58.200 0.042 0.000 1.837 17 S CB -0.519 62.716 63.200 0.059 0.000 0.537 17 S HN 0.620 nan 8.310 nan 0.000 0.374 18 G N 0.072 108.916 108.800 0.073 0.000 2.487 18 G HA2 0.260 4.220 3.960 -0.000 0.000 0.212 18 G HA3 0.260 4.220 3.960 -0.000 0.000 0.212 18 G C 0.985 175.928 174.900 0.072 0.000 1.988 18 G CA -0.108 45.029 45.100 0.061 0.000 0.724 18 G HN 0.557 nan 8.290 nan 0.000 0.755 19 K N -0.568 119.896 120.400 0.106 0.000 2.144 19 K HA -0.149 4.171 4.320 -0.000 0.000 0.209 19 K C 0.314 176.845 176.600 -0.116 0.000 1.047 19 K CA 1.496 57.806 56.287 0.039 0.000 0.927 19 K CB -0.236 32.376 32.500 0.186 0.000 0.716 19 K HN 0.391 nan 8.250 nan 0.000 0.454 20 Y N 0.453 120.753 120.300 0.001 0.000 2.602 20 Y HA 0.189 4.739 4.550 -0.000 0.000 0.373 20 Y C -0.111 175.789 175.900 0.000 0.000 0.960 20 Y CA -1.032 57.068 58.100 -0.000 0.000 1.281 20 Y CB 0.498 38.958 38.460 -0.000 0.000 1.308 20 Y HN -0.311 nan 8.280 nan 0.000 0.595 21 K N 2.077 122.522 120.400 0.075 0.000 2.079 21 K HA 0.256 4.576 4.320 -0.000 0.000 0.255 21 K C 0.367 176.989 176.600 0.038 0.000 1.114 21 K CA 0.451 56.767 56.287 0.048 0.000 1.056 21 K CB -0.781 31.730 32.500 0.017 0.000 1.176 21 K HN 0.807 nan 8.250 nan 0.000 0.353 22 G N 3.949 112.780 108.800 0.051 0.000 3.129 22 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.385 22 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.385 22 G C 0.104 175.030 174.900 0.044 0.000 1.046 22 G CA -0.531 44.592 45.100 0.038 0.000 0.933 22 G HN 0.585 nan 8.290 nan 0.000 0.424 23 R N 0.390 120.923 120.500 0.054 0.000 2.504 23 R HA 0.232 4.572 4.340 -0.000 0.000 0.341 23 R C 1.041 177.367 176.300 0.043 0.000 0.905 23 R CA 0.434 56.568 56.100 0.058 0.000 1.133 23 R CB 0.315 30.677 30.300 0.105 0.000 1.704 23 R HN 1.341 nan 8.270 nan 0.000 0.503 24 V N 1.045 120.979 119.914 0.034 0.000 3.897 24 V HA -0.211 3.909 4.120 -0.000 0.000 0.541 24 V C 0.713 176.819 176.094 0.020 0.000 0.700 24 V CA 1.430 63.743 62.300 0.022 0.000 2.094 24 V CB -0.765 31.068 31.823 0.017 0.000 2.475 24 V HN 0.515 nan 8.190 nan 0.000 0.521 25 G N 3.815 112.623 108.800 0.012 0.000 2.921 25 G HA2 0.655 4.615 3.960 -0.000 0.000 0.291 25 G HA3 0.655 4.615 3.960 -0.000 0.000 0.291 25 G C -0.732 174.168 174.900 0.001 0.000 1.370 25 G CA -0.576 44.529 45.100 0.007 0.000 0.847 25 G HN 0.776 nan 8.290 nan 0.000 0.532 26 K N -1.002 119.396 120.400 -0.002 0.000 2.731 26 K HA 0.536 4.856 4.320 -0.000 0.000 0.284 26 K C 0.616 177.211 176.600 -0.010 0.000 1.027 26 K CA -0.567 55.717 56.287 -0.005 0.000 1.040 26 K CB 0.510 33.007 32.500 -0.006 0.000 1.334 26 K HN 0.192 nan 8.250 nan 0.000 0.498 27 V N 1.942 121.849 119.914 -0.011 0.000 2.975 27 V HA -0.170 3.950 4.120 -0.000 0.000 0.300 27 V C 0.828 176.911 176.094 -0.018 0.000 1.186 27 V CA 1.115 63.407 62.300 -0.015 0.000 1.311 27 V CB 0.274 32.088 31.823 -0.015 0.000 0.917 27 V HN 0.720 nan 8.190 nan 0.000 0.512 28 K N 1.326 121.714 120.400 -0.021 0.000 2.358 28 K HA 0.215 4.535 4.320 -0.000 0.000 0.197 28 K C 0.274 176.857 176.600 -0.028 0.000 1.025 28 K CA -0.046 56.225 56.287 -0.026 0.000 1.104 28 K CB 0.211 32.696 32.500 -0.026 0.000 0.855 28 K HN 0.675 nan 8.250 nan 0.000 0.531 29 E N 0.815 121.001 120.200 -0.023 0.000 2.238 29 E HA -0.171 4.179 4.350 -0.000 0.000 0.219 29 E C -0.470 176.118 176.600 -0.020 0.000 1.275 29 E CA 0.400 56.787 56.400 -0.021 0.000 0.714 29 E CB -2.044 27.643 29.700 -0.021 0.000 1.154 29 E HN 0.079 nan 8.360 nan 0.000 0.363 30 V N 0.682 120.585 119.914 -0.018 0.000 3.098 30 V HA -0.231 3.889 4.120 -0.000 0.000 0.298 30 V C 1.913 178.008 176.094 0.003 0.000 1.200 30 V CA 0.508 62.804 62.300 -0.006 0.000 1.321 30 V CB 0.224 32.048 31.823 0.001 0.000 0.947 30 V HN 0.275 nan 8.190 nan 0.000 0.513 31 L N 4.571 125.802 121.223 0.014 0.000 1.995 31 L HA 0.105 4.445 4.340 -0.000 0.000 0.206 31 L C 0.077 176.975 176.870 0.047 0.000 1.098 31 L CA 1.818 56.670 54.840 0.021 0.000 0.762 31 L CB -2.428 39.637 42.059 0.010 0.000 0.900 31 L HN 0.673 nan 8.230 nan 0.000 0.441 32 P HA 0.130 nan 4.420 nan 0.000 0.278 32 P C 1.087 178.467 177.300 0.134 0.000 1.502 32 P CA 0.108 63.304 63.100 0.160 0.000 1.114 32 P CB 0.536 32.457 31.700 0.368 0.000 1.541 33 K N 1.601 122.047 120.400 0.076 0.000 2.113 33 K HA -0.102 4.218 4.320 -0.000 0.000 0.208 33 K C 1.425 178.052 176.600 0.046 0.000 1.047 33 K CA 1.210 57.530 56.287 0.055 0.000 0.928 33 K CB 0.089 32.607 32.500 0.030 0.000 0.716 33 K HN 0.015 nan 8.250 nan 0.000 0.446 34 K N -0.050 120.367 120.400 0.028 0.000 2.410 34 K HA -0.047 4.273 4.320 -0.000 0.000 0.200 34 K C -0.581 176.019 176.600 0.001 0.000 1.023 34 K CA -0.248 56.040 56.287 0.002 0.000 1.149 34 K CB 0.147 32.631 32.500 -0.026 0.000 0.859 34 K HN 0.187 nan 8.250 nan 0.000 0.514 35 Y N 1.046 121.269 120.300 -0.130 0.000 2.976 35 Y HA -0.393 4.157 4.550 -0.000 0.000 0.204 35 Y C -0.278 175.437 175.900 -0.309 0.000 1.257 35 Y CA 0.373 58.339 58.100 -0.223 0.000 0.856 35 Y CB -1.221 37.081 38.460 -0.263 0.000 1.222 35 Y HN 0.312 nan 8.280 nan 0.000 0.442 36 A N 0.386 123.012 122.820 -0.323 0.000 2.701 36 A HA 0.943 5.263 4.320 -0.000 0.000 0.290 36 A C -0.134 177.338 177.584 -0.187 0.000 1.267 36 A CA -0.154 51.701 52.037 -0.304 0.000 0.709 36 A CB 0.899 19.782 19.000 -0.196 0.000 1.352 36 A HN 1.172 nan 8.150 nan 0.000 0.519 37 V N -4.136 115.702 119.914 -0.126 0.000 4.821 37 V HA 0.842 4.962 4.120 -0.000 0.000 0.304 37 V C 0.252 176.306 176.094 -0.067 0.000 1.525 37 V CA 0.438 62.693 62.300 -0.076 0.000 0.847 37 V CB 0.765 32.550 31.823 -0.063 0.000 1.269 37 V HN 1.490 nan 8.190 nan 0.000 0.454 38 I N -3.069 117.465 120.570 -0.059 0.000 4.342 38 I HA 0.338 4.508 4.170 -0.000 0.000 0.284 38 I C 1.151 177.229 176.117 -0.064 0.000 1.092 38 I CA 1.698 62.960 61.300 -0.063 0.000 1.372 38 I CB 0.690 38.660 38.000 -0.049 0.000 1.929 38 I HN 0.729 nan 8.210 nan 0.000 0.448 39 V N 1.899 121.785 119.914 -0.046 0.000 0.689 39 V HA -0.422 3.698 4.120 -0.000 0.000 0.092 39 V C 0.932 177.001 176.094 -0.042 0.000 0.809 39 V CA 2.482 64.759 62.300 -0.037 0.000 3.104 39 V CB -1.324 30.480 31.823 -0.032 0.000 0.207 39 V HN 0.635 nan 8.190 nan 0.000 0.125 40 E N 0.275 120.446 120.200 -0.048 0.000 2.753 40 E HA 0.283 4.633 4.350 -0.000 0.000 0.218 40 E C 0.973 177.516 176.600 -0.095 0.000 0.956 40 E CA 0.755 57.128 56.400 -0.044 0.000 1.244 40 E CB 0.363 30.065 29.700 0.002 0.000 1.114 40 E HN 0.775 nan 8.360 nan 0.000 0.530 41 G N 1.886 110.584 108.800 -0.171 0.000 2.345 41 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.161 41 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.161 41 G C 0.564 174.821 174.900 -1.070 0.000 1.656 41 G CA 0.204 45.055 45.100 -0.414 0.000 0.940 41 G HN 0.065 nan 8.290 nan 0.000 0.374 42 V N 1.779 121.079 119.914 -1.023 0.000 2.509 42 V HA 0.115 4.235 4.120 -0.000 0.000 0.297 42 V C -0.286 175.549 176.094 -0.431 0.000 1.014 42 V CA 0.362 62.122 62.300 -0.901 0.000 1.127 42 V CB 0.083 31.682 31.823 -0.373 0.000 0.925 42 V HN 0.484 nan 8.190 nan 0.000 0.480 43 N N 4.716 123.271 118.700 -0.241 0.000 2.238 43 N HA 0.803 5.543 4.740 -0.000 0.000 0.302 43 N C -0.779 174.724 175.510 -0.010 0.000 1.072 43 N CA -0.582 52.423 53.050 -0.074 0.000 0.792 43 N CB 2.123 40.608 38.487 -0.005 0.000 1.425 43 N HN 0.551 nan 8.380 nan 0.000 0.478 44 I N -0.617 119.934 120.570 -0.033 0.000 3.467 44 I HA 0.527 4.697 4.170 -0.000 0.000 0.314 44 I C -0.874 175.199 176.117 -0.074 0.000 1.177 44 I CA -1.292 59.986 61.300 -0.036 0.000 0.943 44 I CB 1.836 39.816 38.000 -0.034 0.000 1.338 44 I HN -0.012 nan 8.210 nan 0.000 0.482 45 V N 2.086 121.929 119.914 -0.118 0.000 2.334 45 V HA 0.325 4.445 4.120 -0.000 0.000 0.281 45 V C 0.302 176.258 176.094 -0.230 0.000 1.016 45 V CA -0.668 61.497 62.300 -0.225 0.000 0.832 45 V CB 0.885 32.480 31.823 -0.379 0.000 0.999 45 V HN 0.598 nan 8.190 nan 0.000 0.439 46 K N 2.653 122.958 120.400 -0.159 0.000 2.706 46 K HA 0.276 4.596 4.320 -0.000 0.000 0.290 46 K C 0.563 177.103 176.600 -0.100 0.000 1.063 46 K CA 0.072 56.309 56.287 -0.084 0.000 0.967 46 K CB 0.313 32.799 32.500 -0.024 0.000 1.157 46 K HN 0.423 nan 8.250 nan 0.000 0.476 47 K N -0.712 119.717 120.400 0.049 0.000 2.511 47 K HA 0.288 4.608 4.320 -0.000 0.000 0.206 47 K C -1.203 175.541 176.600 0.239 0.000 1.333 47 K CA 0.417 56.866 56.287 0.270 0.000 0.957 47 K CB 1.014 33.674 32.500 0.268 0.000 1.172 47 K HN 0.656 nan 8.250 nan 0.000 0.547 48 A N 1.356 124.200 122.820 0.040 0.000 1.471 48 A HA -0.154 4.166 4.320 -0.000 0.000 0.276 48 A C 0.279 177.797 177.584 -0.110 0.000 1.128 48 A CA 0.329 52.268 52.037 -0.163 0.000 1.196 48 A CB -1.194 17.600 19.000 -0.343 0.000 0.891 48 A HN 0.013 nan 8.150 nan 0.000 0.172 49 V N 3.930 123.763 119.914 -0.135 0.000 2.963 49 V HA 0.196 4.316 4.120 -0.000 0.000 0.306 49 V C 1.493 177.540 176.094 -0.079 0.000 1.077 49 V CA 0.657 62.912 62.300 -0.076 0.000 1.124 49 V CB 0.830 32.612 31.823 -0.068 0.000 0.987 49 V HN 1.122 nan 8.190 nan 0.000 0.487 50 R N 2.219 122.709 120.500 -0.016 0.000 4.980 50 R HA 0.167 4.507 4.340 -0.000 0.000 0.190 50 R C -0.599 175.713 176.300 0.020 0.000 2.095 50 R CA -0.125 55.992 56.100 0.029 0.000 1.717 50 R CB -1.709 28.611 30.300 0.033 0.000 1.337 50 R HN 0.332 nan 8.270 nan 0.000 0.820 51 V N 0.628 120.533 119.914 -0.015 0.000 2.397 51 V HA 0.028 4.148 4.120 -0.000 0.000 0.262 51 V C 1.140 177.264 176.094 0.050 0.000 1.047 51 V CA -0.051 62.245 62.300 -0.006 0.000 1.003 51 V CB 0.683 32.476 31.823 -0.050 0.000 1.037 51 V HN 0.590 nan 8.190 nan 0.000 0.480 52 S N 5.840 121.570 115.700 0.049 0.000 2.389 52 S HA -0.176 4.294 4.470 -0.000 0.000 0.231 52 S C -0.050 174.595 174.600 0.075 0.000 1.052 52 S CA 2.229 60.465 58.200 0.061 0.000 1.053 52 S CB -1.095 62.128 63.200 0.038 0.000 0.886 52 S HN 0.780 nan 8.310 nan 0.000 0.456 53 P HA -0.207 nan 4.420 nan 0.000 0.222 53 P C 1.346 178.707 177.300 0.102 0.000 1.157 53 P CA 1.804 64.943 63.100 0.064 0.000 0.905 53 P CB 0.101 31.829 31.700 0.047 0.000 0.792 54 K N -4.049 116.463 120.400 0.186 0.000 2.567 54 K HA 0.111 4.431 4.320 -0.000 0.000 0.199 54 K C 0.038 176.817 176.600 0.297 0.000 1.412 54 K CA 0.039 56.477 56.287 0.253 0.000 1.020 54 K CB 0.592 33.313 32.500 0.368 0.000 1.487 54 K HN -0.011 nan 8.250 nan 0.000 0.531 55 Y N 2.974 123.285 120.300 0.018 0.000 2.880 55 Y HA 0.228 4.778 4.550 -0.000 0.000 0.329 55 Y C -1.771 174.140 175.900 0.019 0.000 1.156 55 Y CA -2.533 55.580 58.100 0.022 0.000 1.348 55 Y CB 0.964 39.444 38.460 0.032 0.000 1.280 55 Y HN 0.153 nan 8.280 nan 0.000 0.516 56 P HA -0.254 nan 4.420 nan 0.000 0.219 56 P C -0.416 176.931 177.300 0.078 0.000 1.151 56 P CA 1.762 64.911 63.100 0.082 0.000 0.850 56 P CB 0.395 32.123 31.700 0.047 0.000 0.784 57 Q N -5.172 114.685 119.800 0.095 0.000 2.805 57 Q HA 0.426 4.766 4.340 -0.000 0.000 0.257 57 Q C 0.192 176.244 176.000 0.086 0.000 0.977 57 Q CA -0.337 55.512 55.803 0.076 0.000 0.901 57 Q CB 0.296 29.060 28.738 0.044 0.000 1.778 57 Q HN 0.086 nan 8.270 nan 0.000 0.441 58 G N 0.691 109.535 108.800 0.073 0.000 2.284 58 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.261 58 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.261 58 G C 0.710 175.697 174.900 0.145 0.000 0.997 58 G CA 0.430 45.574 45.100 0.074 0.000 0.621 58 G HN 1.574 nan 8.290 nan 0.000 0.534 59 G N -0.774 108.160 108.800 0.223 0.000 2.391 59 G HA2 0.326 4.286 3.960 -0.000 0.000 0.231 59 G HA3 0.326 4.286 3.960 -0.000 0.000 0.231 59 G C 0.157 175.301 174.900 0.406 0.000 1.107 59 G CA 0.955 46.284 45.100 0.381 0.000 0.863 59 G HN 1.475 nan 8.290 nan 0.000 0.482 60 F N 1.716 121.766 119.950 0.168 0.000 2.562 60 F HA 0.253 4.780 4.527 -0.000 0.000 0.319 60 F C -0.231 175.622 175.800 0.089 0.000 1.145 60 F CA -0.714 57.346 58.000 0.099 0.000 0.894 60 F CB -0.461 38.575 39.000 0.061 0.000 1.668 60 F HN 0.506 nan 8.300 nan 0.000 0.466 61 I N 0.981 121.589 120.570 0.063 0.000 2.892 61 I HA 0.529 4.699 4.170 -0.000 0.000 0.306 61 I C -1.139 174.971 176.117 -0.012 0.000 1.078 61 I CA -0.164 61.106 61.300 -0.050 0.000 1.032 61 I CB 1.967 39.963 38.000 -0.007 0.000 1.229 61 I HN 0.156 nan 8.210 nan 0.000 0.435 62 E N 3.921 124.090 120.200 -0.053 0.000 2.446 62 E HA 0.418 4.768 4.350 -0.000 0.000 0.269 62 E C -1.251 175.333 176.600 -0.026 0.000 0.977 62 E CA -0.523 55.862 56.400 -0.025 0.000 0.854 62 E CB 2.442 32.114 29.700 -0.045 0.000 1.545 62 E HN 0.617 nan 8.360 nan 0.000 0.448 63 K N 0.483 120.871 120.400 -0.020 0.000 2.879 63 K HA 0.304 4.624 4.320 -0.000 0.000 0.287 63 K C -0.017 176.561 176.600 -0.037 0.000 0.988 63 K CA -0.480 55.793 56.287 -0.024 0.000 1.528 63 K CB 0.003 32.492 32.500 -0.019 0.000 2.046 63 K HN 0.288 nan 8.250 nan 0.000 0.785 64 E N -0.297 119.876 120.200 -0.046 0.000 2.284 64 E HA 0.525 4.875 4.350 -0.000 0.000 0.255 64 E C -1.098 175.456 176.600 -0.077 0.000 1.052 64 E CA -0.871 55.485 56.400 -0.074 0.000 0.904 64 E CB 1.332 30.982 29.700 -0.084 0.000 1.217 64 E HN 0.532 nan 8.360 nan 0.000 0.438 65 A N 0.712 123.467 122.820 -0.108 0.000 2.337 65 A HA 0.520 4.840 4.320 -0.000 0.000 0.331 65 A C -1.985 175.542 177.584 -0.097 0.000 1.137 65 A CA -1.556 50.425 52.037 -0.093 0.000 0.807 65 A CB 0.490 19.432 19.000 -0.097 0.000 1.250 65 A HN 0.425 nan 8.150 nan 0.000 0.468 66 P HA -0.136 nan 4.420 nan 0.000 0.214 66 P C 0.138 177.385 177.300 -0.087 0.000 1.172 66 P CA 1.567 64.621 63.100 -0.077 0.000 0.925 66 P CB -0.151 31.508 31.700 -0.069 0.000 0.793 67 L N -3.310 117.866 121.223 -0.078 0.000 0.762 67 L HA -0.170 4.170 4.340 -0.000 0.000 0.363 67 L C -0.187 176.661 176.870 -0.035 0.000 1.004 67 L CA 0.327 55.134 54.840 -0.055 0.000 1.223 67 L CB -1.191 40.816 42.059 -0.086 0.000 0.295 67 L HN 0.296 nan 8.230 nan 0.000 0.182 68 H N 4.264 123.296 119.070 -0.062 0.000 2.897 68 H HA 0.337 4.893 4.556 -0.000 0.000 0.347 68 H C 1.076 176.331 175.328 -0.123 0.000 1.068 68 H CA 0.899 56.904 56.048 -0.071 0.000 1.426 68 H CB 1.358 31.108 29.762 -0.019 0.000 1.410 68 H HN 0.785 nan 8.280 nan 0.000 0.597 69 A N 3.264 126.090 122.820 0.008 0.000 2.119 69 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 69 A C 2.180 179.791 177.584 0.044 0.000 1.152 69 A CA 1.127 53.083 52.037 -0.135 0.000 0.708 69 A CB -0.068 18.520 19.000 -0.687 0.000 0.805 69 A HN 0.579 nan 8.150 nan 0.000 0.460 70 S N -0.878 114.990 115.700 0.280 0.000 2.671 70 S HA 0.106 4.576 4.470 -0.000 0.000 0.220 70 S C 1.160 175.739 174.600 -0.035 0.000 0.951 70 S CA 0.212 58.435 58.200 0.039 0.000 0.932 70 S CB -0.343 62.779 63.200 -0.129 0.000 0.777 70 S HN 0.554 nan 8.310 nan 0.000 0.508 71 K N 0.898 121.302 120.400 0.007 0.000 2.374 71 K HA 0.197 4.517 4.320 -0.000 0.000 0.202 71 K C 0.093 176.701 176.600 0.014 0.000 1.040 71 K CA 0.041 56.328 56.287 0.000 0.000 1.085 71 K CB 1.255 33.763 32.500 0.013 0.000 0.873 71 K HN 0.396 nan 8.250 nan 0.000 0.539 72 V N -0.982 118.942 119.914 0.017 0.000 2.667 72 V HA 0.564 4.684 4.120 -0.000 0.000 0.308 72 V C -0.744 175.362 176.094 0.020 0.000 1.048 72 V CA -1.093 61.216 62.300 0.016 0.000 0.928 72 V CB 1.729 33.558 31.823 0.009 0.000 1.004 72 V HN 0.054 nan 8.190 nan 0.000 0.444 73 R N 3.670 124.180 120.500 0.018 0.000 2.575 73 R HA 0.535 4.875 4.340 -0.000 0.000 0.293 73 R C -2.707 173.603 176.300 0.016 0.000 0.983 73 R CA -1.907 54.205 56.100 0.019 0.000 0.887 73 R CB 2.429 32.739 30.300 0.017 0.000 1.184 73 R HN 0.597 nan 8.270 nan 0.000 0.445 74 P HA -0.058 nan 4.420 nan 0.000 0.277 74 P C -0.260 177.046 177.300 0.010 0.000 1.309 74 P CA 0.256 63.363 63.100 0.012 0.000 0.908 74 P CB 1.005 32.713 31.700 0.013 0.000 1.178 75 I N -2.364 118.210 120.570 0.008 0.000 2.758 75 I HA 0.302 4.472 4.170 -0.000 0.000 0.283 75 I C -1.897 174.223 176.117 0.005 0.000 1.566 75 I CA -0.219 61.086 61.300 0.007 0.000 1.084 75 I CB 0.764 38.769 38.000 0.007 0.000 1.469 75 I HN 0.639 nan 8.210 nan 0.000 0.422 76 C N 7.547 126.850 119.300 0.005 0.000 3.276 76 C HA 0.417 4.877 4.460 -0.000 0.000 0.394 76 C C -2.593 172.400 174.990 0.004 0.000 1.065 76 C CA -0.350 58.670 59.018 0.004 0.000 1.159 76 C CB 1.873 29.615 27.740 0.004 0.000 1.527 76 C HN 0.739 nan 8.230 nan 0.000 0.571 77 P HA -0.052 nan 4.420 nan 0.000 0.015 77 P C 0.134 177.436 177.300 0.004 0.000 0.540 77 P CA 2.390 65.492 63.100 0.003 0.000 1.034 77 P CB -0.672 31.030 31.700 0.003 0.000 1.904 78 A N -2.159 120.664 122.820 0.004 0.000 4.054 78 A HA 0.278 4.598 4.320 -0.000 0.000 0.150 78 A C 0.381 177.968 177.584 0.005 0.000 1.242 78 A CA -0.010 52.030 52.037 0.004 0.000 1.168 78 A CB -0.845 18.158 19.000 0.005 0.000 1.271 78 A HN 0.525 nan 8.150 nan 0.000 0.615 79 C N -1.024 118.279 119.300 0.006 0.000 3.002 79 C HA 0.835 5.295 4.460 -0.000 0.000 0.298 79 C C 2.208 177.203 174.990 0.008 0.000 3.043 79 C CA 1.110 60.132 59.018 0.007 0.000 1.888 79 C CB 0.421 28.166 27.740 0.007 0.000 3.007 79 C HN 2.224 nan 8.230 nan 0.000 0.425 80 G N -0.184 108.622 108.800 0.009 0.000 2.556 80 G HA2 0.063 4.023 3.960 -0.000 0.000 0.215 80 G HA3 0.063 4.023 3.960 -0.000 0.000 0.215 80 G C 0.422 175.329 174.900 0.011 0.000 1.258 80 G CA 0.953 46.059 45.100 0.011 0.000 0.811 80 G HN 1.254 nan 8.290 nan 0.000 0.557 81 K N -0.027 120.380 120.400 0.011 0.000 7.156 81 K HA -0.133 4.187 4.320 -0.000 0.000 0.723 81 K C -2.546 174.062 176.600 0.014 0.000 2.501 81 K CA -0.071 56.223 56.287 0.011 0.000 1.807 81 K CB -0.396 32.110 32.500 0.010 0.000 1.947 81 K HN 0.135 nan 8.250 nan 0.000 0.300 82 P HA -0.124 nan 4.420 nan 0.000 0.265 82 P C -0.450 176.861 177.300 0.019 0.000 1.167 82 P CA 0.490 63.602 63.100 0.020 0.000 0.760 82 P CB 0.394 32.106 31.700 0.019 0.000 0.783 83 T N 1.729 116.296 114.554 0.022 0.000 2.771 83 T HA 0.423 4.773 4.350 -0.000 0.000 0.291 83 T C -0.018 174.694 174.700 0.019 0.000 0.954 83 T CA -0.687 61.424 62.100 0.019 0.000 1.045 83 T CB 0.843 69.722 68.868 0.018 0.000 0.917 83 T HN 0.285 nan 8.240 nan 0.000 0.484 84 R N 2.168 122.677 120.500 0.016 0.000 2.944 84 R HA 0.823 5.163 4.340 -0.000 0.000 0.233 84 R C -1.289 175.020 176.300 0.015 0.000 1.346 84 R CA -0.918 55.192 56.100 0.016 0.000 1.082 84 R CB 1.525 31.833 30.300 0.014 0.000 1.434 84 R HN 0.607 nan 8.270 nan 0.000 0.510 85 V N 0.751 120.675 119.914 0.016 0.000 2.841 85 V HA 0.548 4.668 4.120 -0.000 0.000 0.310 85 V C -0.699 175.406 176.094 0.018 0.000 1.090 85 V CA -0.914 61.396 62.300 0.016 0.000 0.930 85 V CB 1.891 33.723 31.823 0.016 0.000 1.014 85 V HN 0.720 nan 8.190 nan 0.000 0.425 86 R N 1.632 122.144 120.500 0.021 0.000 2.854 86 R HA 0.495 4.835 4.340 -0.000 0.000 0.271 86 R C 0.989 177.310 176.300 0.034 0.000 0.996 86 R CA -0.736 55.380 56.100 0.027 0.000 0.961 86 R CB 1.998 32.313 30.300 0.025 0.000 1.182 86 R HN 0.861 nan 8.270 nan 0.000 0.479 87 K N 1.204 121.632 120.400 0.047 0.000 2.243 87 K HA 0.020 4.340 4.320 -0.000 0.000 0.201 87 K C -0.000 176.643 176.600 0.071 0.000 1.051 87 K CA 0.574 56.894 56.287 0.055 0.000 0.970 87 K CB 0.190 32.730 32.500 0.067 0.000 0.755 87 K HN 0.500 nan 8.250 nan 0.000 0.465 88 K N -1.303 119.151 120.400 0.090 0.000 3.547 88 K HA -0.235 4.085 4.320 -0.000 0.000 0.309 88 K C 0.061 176.789 176.600 0.213 0.000 1.324 88 K CA 0.963 57.316 56.287 0.110 0.000 0.988 88 K CB -2.328 30.214 32.500 0.069 0.000 1.261 88 K HN 0.388 nan 8.250 nan 0.000 0.444 89 F N -1.908 118.042 119.950 0.000 0.000 2.825 89 F HA -0.358 4.169 4.527 -0.000 0.000 0.358 89 F C 0.472 176.271 175.800 -0.000 0.000 0.639 89 F CA 2.119 60.119 58.000 0.000 0.000 1.153 89 F CB -1.011 37.989 39.000 0.000 0.000 1.610 89 F HN 0.256 nan 8.300 nan 0.000 0.305 90 L N -5.601 115.622 121.223 -0.000 0.000 4.127 90 L HA 0.403 4.743 4.340 -0.000 0.000 0.417 90 L C 0.978 177.828 176.870 -0.032 0.000 0.966 90 L CA -0.035 54.761 54.840 -0.075 0.000 1.651 90 L CB -0.149 41.880 42.059 -0.049 0.000 2.127 90 L HN -0.057 nan 8.230 nan 0.000 0.623 91 E N 1.077 121.278 120.200 0.003 0.000 4.156 91 E HA 0.467 4.817 4.350 -0.000 0.000 0.223 91 E C -0.846 175.758 176.600 0.008 0.000 1.107 91 E CA -0.405 55.996 56.400 0.002 0.000 0.903 91 E CB 0.166 29.870 29.700 0.008 0.000 2.687 91 E HN 0.161 nan 8.360 nan 0.000 0.517 92 N N -0.746 117.962 118.700 0.013 0.000 5.094 92 N HA 0.386 5.126 4.740 -0.000 0.000 0.159 92 N C -1.510 174.006 175.510 0.011 0.000 1.016 92 N CA 0.366 53.424 53.050 0.014 0.000 1.158 92 N CB 1.285 39.776 38.487 0.007 0.000 1.540 92 N HN 0.477 nan 8.380 nan 0.000 0.969 93 G N 0.983 109.792 108.800 0.014 0.000 2.642 93 G HA2 0.546 4.506 3.960 -0.000 0.000 0.293 93 G HA3 0.546 4.506 3.960 -0.000 0.000 0.293 93 G C -1.011 173.895 174.900 0.010 0.000 1.341 93 G CA -0.897 44.209 45.100 0.010 0.000 0.916 93 G HN 0.526 nan 8.290 nan 0.000 0.474 94 K N 0.949 121.353 120.400 0.007 0.000 3.016 94 K HA 0.351 4.671 4.320 -0.000 0.000 0.226 94 K C 0.205 176.810 176.600 0.008 0.000 1.245 94 K CA -0.610 55.681 56.287 0.008 0.000 1.174 94 K CB 0.748 33.251 32.500 0.004 0.000 1.572 94 K HN 0.197 nan 8.250 nan 0.000 0.462 95 K N 1.196 121.601 120.400 0.010 0.000 2.455 95 K HA 0.059 4.379 4.320 -0.000 0.000 0.269 95 K C 0.290 176.895 176.600 0.009 0.000 0.972 95 K CA 0.038 56.331 56.287 0.009 0.000 0.938 95 K CB 0.513 33.019 32.500 0.010 0.000 0.931 95 K HN 0.360 nan 8.250 nan 0.000 0.507 96 I N 1.651 122.226 120.570 0.008 0.000 2.779 96 I HA 0.033 4.203 4.170 -0.000 0.000 0.285 96 I C 0.968 177.090 176.117 0.009 0.000 1.134 96 I CA -0.051 61.254 61.300 0.009 0.000 1.398 96 I CB 0.541 38.545 38.000 0.007 0.000 1.404 96 I HN 0.432 nan 8.210 nan 0.000 0.587 97 R N 5.167 125.672 120.500 0.009 0.000 2.325 97 R HA 0.337 4.677 4.340 -0.000 0.000 0.323 97 R C -0.818 175.486 176.300 0.007 0.000 1.177 97 R CA -0.078 56.027 56.100 0.009 0.000 1.018 97 R CB -0.033 30.273 30.300 0.010 0.000 1.070 97 R HN 0.591 nan 8.270 nan 0.000 0.495 98 V N 3.875 123.792 119.914 0.006 0.000 6.753 98 V HA -0.251 3.869 4.120 -0.000 0.000 0.356 98 V C 0.108 176.205 176.094 0.004 0.000 0.419 98 V CA 0.834 63.137 62.300 0.004 0.000 0.743 98 V CB -2.177 29.648 31.823 0.004 0.000 0.383 98 V HN 0.976 nan 8.190 nan 0.000 0.999 99 C N -0.191 119.111 119.300 0.004 0.000 4.529 99 C HA 0.525 4.985 4.460 -0.000 0.000 0.336 99 C C 1.532 176.524 174.990 0.004 0.000 2.411 99 C CA 0.976 59.997 59.018 0.004 0.000 1.591 99 C CB -0.734 27.009 27.740 0.005 0.000 2.033 99 C HN 2.707 nan 8.230 nan 0.000 0.465 100 A N 1.857 124.679 122.820 0.004 0.000 6.217 100 A HA -0.030 4.290 4.320 -0.000 0.000 0.588 100 A C 0.574 178.161 177.584 0.005 0.000 1.865 100 A CA 2.017 54.057 52.037 0.005 0.000 1.920 100 A CB -1.304 17.698 19.000 0.003 0.000 1.380 100 A HN 1.637 nan 8.150 nan 0.000 0.684 101 K N -2.506 117.897 120.400 0.005 0.000 5.829 101 K HA -0.198 4.122 4.320 -0.000 0.000 0.459 101 K C 0.995 177.598 176.600 0.005 0.000 1.139 101 K CA 0.669 56.959 56.287 0.005 0.000 1.349 101 K CB -2.019 30.483 32.500 0.004 0.000 1.801 101 K HN 1.848 nan 8.250 nan 0.000 0.385 102 C N 0.696 119.999 119.300 0.005 0.000 2.436 102 C HA 0.031 4.491 4.460 -0.000 0.000 0.277 102 C C 1.819 176.810 174.990 0.002 0.000 1.241 102 C CA 2.095 61.116 59.018 0.004 0.000 1.721 102 C CB -0.785 26.958 27.740 0.004 0.000 2.043 102 C HN 1.068 nan 8.230 nan 0.000 0.472 103 G N -0.936 107.865 108.800 0.002 0.000 3.753 103 G HA2 0.211 4.171 3.960 -0.000 0.000 0.196 103 G HA3 0.211 4.171 3.960 -0.000 0.000 0.196 103 G C 1.583 176.483 174.900 -0.000 0.000 1.538 103 G CA 1.024 46.124 45.100 0.000 0.000 1.040 103 G HN 1.593 nan 8.290 nan 0.000 0.427 104 G N 1.772 110.571 108.800 -0.002 0.000 3.159 104 G HA2 0.083 4.043 3.960 -0.000 0.000 0.338 104 G HA3 0.083 4.043 3.960 -0.000 0.000 0.338 104 G C 1.996 176.895 174.900 -0.002 0.000 1.618 104 G CA 3.413 48.512 45.100 -0.002 0.000 1.726 104 G HN 2.748 nan 8.290 nan 0.000 0.932 105 A N -2.274 120.546 122.820 -0.000 0.000 5.938 105 A HA -0.039 4.281 4.320 -0.000 0.000 0.284 105 A C 1.623 179.206 177.584 -0.001 0.000 1.994 105 A CA 2.407 54.444 52.037 -0.000 0.000 0.717 105 A CB -1.271 17.728 19.000 -0.001 0.000 1.191 105 A HN 2.351 nan 8.150 nan 0.000 0.377 106 L N -2.716 118.506 121.223 -0.002 0.000 5.174 106 L HA -0.364 3.976 4.340 -0.000 0.000 0.420 106 L C 0.938 177.807 176.870 -0.001 0.000 0.973 106 L CA 2.391 57.229 54.840 -0.002 0.000 1.381 106 L CB -1.342 40.714 42.059 -0.004 0.000 1.819 106 L HN 1.252 nan 8.230 nan 0.000 0.645 107 D N -2.985 117.415 120.400 0.000 0.000 1.562 107 D HA 0.261 4.901 4.640 -0.000 0.000 0.519 107 D C 0.324 176.626 176.300 0.004 0.000 1.238 107 D CA 1.550 55.551 54.000 0.002 0.000 0.809 107 D CB 0.362 41.162 40.800 0.001 0.000 3.046 107 D HN 0.446 nan 8.370 nan 0.000 0.227 108 T N 0.000 114.557 114.554 0.005 0.000 3.816 108 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 108 T CA 0.000 nan 62.100 nan 0.000 1.349 108 T CB 0.000 nan 68.868 nan 0.000 0.612 108 T HN 0.000 nan 8.240 nan 0.000 0.658