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 3ohz_1_Y DATA FIRST_RESID 2 DATA SEQUENCE RVKMHVKKGD TVLVASGKYK GRVGKVKEVL PKKYAVIVEG VNIVKKAVRV DATA SEQUENCE SPKYPQGGFI EKEAPLHASK VRPICPACGK PTRVRKKFLE NGKKIRVCAK DATA SEQUENCE C 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 0.000 176.312 176.300 0.020 0.000 0.893 2 R CA 0.000 56.111 56.100 0.018 0.000 0.921 2 R CB 0.000 30.307 30.300 0.012 0.000 0.687 3 V N 2.479 122.408 119.914 0.026 0.000 1.641 3 V HA -0.475 3.645 4.120 -0.000 0.000 0.051 3 V C 1.790 177.906 176.094 0.037 0.000 0.896 3 V CA 2.563 64.880 62.300 0.029 0.000 1.748 3 V CB -1.083 30.750 31.823 0.017 0.000 1.701 3 V HN 0.746 nan 8.190 nan 0.000 0.822 4 K N 0.954 121.373 120.400 0.032 0.000 2.504 4 K HA 0.131 4.451 4.320 -0.000 0.000 0.195 4 K C 0.892 177.504 176.600 0.019 0.000 1.036 4 K CA 1.223 57.522 56.287 0.020 0.000 0.984 4 K CB -0.022 32.483 32.500 0.008 0.000 0.788 4 K HN 0.779 nan 8.250 nan 0.000 0.488 5 M N 0.486 120.135 119.600 0.082 0.000 2.679 5 M HA 0.443 4.923 4.480 -0.000 0.000 0.287 5 M C -0.436 176.057 176.300 0.321 0.000 1.202 5 M CA -0.774 54.648 55.300 0.202 0.000 0.911 5 M CB 1.310 34.013 32.600 0.171 0.000 1.556 5 M HN 0.082 nan 8.290 nan 0.000 0.511 6 H N -1.717 117.361 119.070 0.013 0.000 2.865 6 H HA 0.255 4.811 4.556 -0.000 0.000 0.265 6 H C 0.471 175.776 175.328 -0.037 0.000 1.477 6 H CA -0.276 55.782 56.048 0.016 0.000 1.157 6 H CB -0.506 29.205 29.762 -0.084 0.000 1.858 6 H HN 0.483 nan 8.280 nan 0.000 0.594 7 V N -0.596 119.281 119.914 -0.061 0.000 2.252 7 V HA -0.234 3.886 4.120 -0.000 0.000 0.255 7 V C 0.550 176.522 176.094 -0.203 0.000 1.071 7 V CA 2.373 64.606 62.300 -0.111 0.000 1.050 7 V CB -1.296 30.502 31.823 -0.042 0.000 0.654 7 V HN 0.589 nan 8.190 nan 0.000 0.448 8 K N -0.058 120.127 120.400 -0.358 0.000 2.331 8 K HA 0.714 5.034 4.320 -0.000 0.000 0.238 8 K C -0.231 176.201 176.600 -0.280 0.000 1.058 8 K CA -0.862 55.269 56.287 -0.259 0.000 0.871 8 K CB 1.416 33.801 32.500 -0.191 0.000 1.292 8 K HN 0.518 nan 8.250 nan 0.000 0.470 9 K N -1.521 118.777 120.400 -0.170 0.000 1.998 9 K HA 0.428 4.748 4.320 -0.000 0.000 0.250 9 K C 0.545 177.089 176.600 -0.092 0.000 0.935 9 K CA -1.010 55.200 56.287 -0.129 0.000 0.795 9 K CB -0.170 32.275 32.500 -0.091 0.000 1.581 9 K HN 0.522 nan 8.250 nan 0.000 0.493 10 G N 1.661 110.422 108.800 -0.064 0.000 3.272 10 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.220 10 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.220 10 G C -0.280 174.595 174.900 -0.042 0.000 1.130 10 G CA 0.703 45.774 45.100 -0.048 0.000 1.657 10 G HN 0.631 nan 8.290 nan 0.000 0.557 11 D N -0.959 119.412 120.400 -0.048 0.000 3.318 11 D HA 0.379 5.019 4.640 -0.000 0.000 0.210 11 D C 0.017 176.298 176.300 -0.032 0.000 1.157 11 D CA -0.191 53.786 54.000 -0.037 0.000 1.234 11 D CB 0.290 41.067 40.800 -0.038 0.000 1.003 11 D HN -0.135 nan 8.370 nan 0.000 0.316 12 T N 0.106 114.642 114.554 -0.030 0.000 3.050 12 T HA 0.567 4.917 4.350 -0.000 0.000 0.310 12 T C -0.788 173.901 174.700 -0.018 0.000 0.978 12 T CA -0.709 61.379 62.100 -0.020 0.000 1.013 12 T CB 1.058 69.918 68.868 -0.014 0.000 1.000 12 T HN 0.425 nan 8.240 nan 0.000 0.447 13 V N 2.082 121.987 119.914 -0.015 0.000 2.815 13 V HA 0.854 4.974 4.120 -0.000 0.000 0.314 13 V C -0.215 175.881 176.094 0.004 0.000 1.064 13 V CA -1.265 61.029 62.300 -0.010 0.000 0.952 13 V CB 1.707 33.519 31.823 -0.017 0.000 1.020 13 V HN 0.691 nan 8.190 nan 0.000 0.439 14 L N 3.097 124.326 121.223 0.010 0.000 2.416 14 L HA 0.814 5.154 4.340 -0.000 0.000 0.262 14 L C 0.041 176.929 176.870 0.030 0.000 1.093 14 L CA 0.271 55.124 54.840 0.021 0.000 0.801 14 L CB 1.675 43.746 42.059 0.020 0.000 1.191 14 L HN 0.673 nan 8.230 nan 0.000 0.459 15 V N 0.900 120.841 119.914 0.044 0.000 3.302 15 V HA 0.907 5.027 4.120 -0.000 0.000 0.304 15 V C 0.248 176.377 176.094 0.058 0.000 1.209 15 V CA -0.113 62.221 62.300 0.058 0.000 1.032 15 V CB 1.076 32.950 31.823 0.085 0.000 1.219 15 V HN 0.953 nan 8.190 nan 0.000 0.469 16 A N -0.714 122.147 122.820 0.068 0.000 2.370 16 A HA 0.303 4.623 4.320 -0.000 0.000 0.219 16 A C 1.042 178.666 177.584 0.067 0.000 2.776 16 A CA 0.512 52.586 52.037 0.060 0.000 1.633 16 A CB -0.893 18.137 19.000 0.051 0.000 0.390 16 A HN 0.997 nan 8.150 nan 0.000 0.611 17 S N -0.054 115.696 115.700 0.083 0.000 2.288 17 S HA 0.470 4.940 4.470 -0.000 0.000 0.174 17 S C 1.486 176.132 174.600 0.077 0.000 1.328 17 S CA 1.719 59.970 58.200 0.085 0.000 2.112 17 S CB -0.499 62.762 63.200 0.102 0.000 0.609 17 S HN 1.608 nan 8.310 nan 0.000 0.358 18 G N 0.096 108.955 108.800 0.098 0.000 3.128 18 G HA2 0.229 4.189 3.960 -0.000 0.000 0.158 18 G HA3 0.229 4.189 3.960 -0.000 0.000 0.158 18 G C 1.073 176.033 174.900 0.100 0.000 1.289 18 G CA 0.168 45.315 45.100 0.079 0.000 0.829 18 G HN 0.445 nan 8.290 nan 0.000 0.618 19 K N -0.546 119.950 120.400 0.160 0.000 2.074 19 K HA -0.060 4.260 4.320 -0.000 0.000 0.209 19 K C 0.783 177.427 176.600 0.075 0.000 1.048 19 K CA 1.506 57.896 56.287 0.171 0.000 0.926 19 K CB -0.218 32.504 32.500 0.370 0.000 0.713 19 K HN 0.355 nan 8.250 nan 0.000 0.444 20 Y N 0.459 120.770 120.300 0.017 0.000 2.774 20 Y HA 0.183 4.733 4.550 0.000 0.000 0.305 20 Y C -0.377 175.533 175.900 0.016 0.000 1.067 20 Y CA -1.074 57.035 58.100 0.016 0.000 1.304 20 Y CB 0.182 38.652 38.460 0.017 0.000 1.209 20 Y HN -0.234 nan 8.280 nan 0.000 0.543 21 K N 1.771 122.225 120.400 0.090 0.000 2.366 21 K HA 0.302 4.622 4.320 -0.000 0.000 0.279 21 K C 0.472 177.099 176.600 0.046 0.000 1.098 21 K CA 0.984 57.309 56.287 0.063 0.000 1.087 21 K CB -0.730 31.791 32.500 0.036 0.000 0.901 21 K HN 0.559 nan 8.250 nan 0.000 0.463 22 G N 4.635 113.469 108.800 0.056 0.000 3.273 22 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.325 22 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.325 22 G C -0.933 173.993 174.900 0.043 0.000 0.960 22 G CA -0.254 44.870 45.100 0.041 0.000 0.808 22 G HN 0.669 nan 8.290 nan 0.000 0.387 23 R N 1.708 122.238 120.500 0.051 0.000 2.792 23 R HA 0.297 4.637 4.340 -0.000 0.000 0.285 23 R C 0.152 176.479 176.300 0.046 0.000 1.207 23 R CA -0.965 55.168 56.100 0.055 0.000 1.091 23 R CB 1.457 31.816 30.300 0.098 0.000 1.263 23 R HN 0.497 nan 8.270 nan 0.000 0.403 24 V N 1.786 121.718 119.914 0.031 0.000 2.814 24 V HA 0.349 4.469 4.120 -0.000 0.000 0.307 24 V C 1.042 177.152 176.094 0.026 0.000 1.089 24 V CA 0.548 62.861 62.300 0.022 0.000 1.212 24 V CB 0.987 32.820 31.823 0.015 0.000 0.912 24 V HN 0.963 nan 8.190 nan 0.000 0.497 25 G N 3.227 112.038 108.800 0.017 0.000 2.703 25 G HA2 0.479 4.439 3.960 -0.000 0.000 0.294 25 G HA3 0.479 4.439 3.960 -0.000 0.000 0.294 25 G C -1.018 173.882 174.900 0.000 0.000 1.451 25 G CA -0.728 44.380 45.100 0.014 0.000 0.869 25 G HN 0.630 nan 8.290 nan 0.000 0.516 26 K N -0.170 120.228 120.400 -0.003 0.000 2.731 26 K HA 0.549 4.869 4.320 -0.000 0.000 0.284 26 K C 0.897 177.485 176.600 -0.021 0.000 1.027 26 K CA -0.546 55.735 56.287 -0.011 0.000 1.040 26 K CB 0.493 32.987 32.500 -0.009 0.000 1.334 26 K HN 0.305 nan 8.250 nan 0.000 0.498 27 V N 2.153 122.052 119.914 -0.025 0.000 2.960 27 V HA -0.202 3.918 4.120 -0.000 0.000 0.282 27 V C 1.291 177.362 176.094 -0.039 0.000 1.420 27 V CA 1.113 63.392 62.300 -0.035 0.000 1.448 27 V CB -0.093 31.711 31.823 -0.031 0.000 0.886 27 V HN 0.860 nan 8.190 nan 0.000 0.522 28 K N 1.485 121.854 120.400 -0.052 0.000 2.410 28 K HA 0.126 4.446 4.320 -0.000 0.000 0.200 28 K C 0.228 176.797 176.600 -0.051 0.000 1.023 28 K CA -0.101 56.152 56.287 -0.055 0.000 1.149 28 K CB 0.082 32.538 32.500 -0.074 0.000 0.859 28 K HN 0.652 nan 8.250 nan 0.000 0.514 29 E N 1.148 121.322 120.200 -0.045 0.000 2.038 29 E HA -0.184 4.166 4.350 -0.000 0.000 0.181 29 E C -0.478 176.101 176.600 -0.036 0.000 1.383 29 E CA 0.719 57.097 56.400 -0.037 0.000 0.677 29 E CB -1.803 27.879 29.700 -0.029 0.000 1.051 29 E HN 0.246 nan 8.360 nan 0.000 0.317 30 V N 1.932 121.818 119.914 -0.047 0.000 2.889 30 V HA -0.272 3.848 4.120 -0.000 0.000 0.293 30 V C 1.925 178.015 176.094 -0.007 0.000 1.273 30 V CA 0.535 62.816 62.300 -0.032 0.000 1.365 30 V CB 0.082 31.879 31.823 -0.043 0.000 0.837 30 V HN 0.435 nan 8.190 nan 0.000 0.492 31 L N 7.295 128.516 121.223 -0.004 0.000 1.909 31 L HA 0.030 4.370 4.340 -0.000 0.000 0.216 31 L C 0.348 177.213 176.870 -0.008 0.000 1.097 31 L CA 2.430 57.261 54.840 -0.015 0.000 0.777 31 L CB -1.899 40.142 42.059 -0.030 0.000 0.887 31 L HN 0.704 nan 8.230 nan 0.000 0.432 32 P HA 0.107 nan 4.420 nan 0.000 0.300 32 P C 0.997 178.248 177.300 -0.082 0.000 1.349 32 P CA 0.108 63.135 63.100 -0.122 0.000 1.054 32 P CB 0.464 32.046 31.700 -0.197 0.000 1.548 33 K N 1.038 121.418 120.400 -0.032 0.000 2.293 33 K HA -0.137 4.183 4.320 -0.000 0.000 0.204 33 K C 1.445 178.049 176.600 0.006 0.000 1.045 33 K CA 1.348 57.630 56.287 -0.010 0.000 0.933 33 K CB -0.039 32.459 32.500 -0.004 0.000 0.736 33 K HN 0.252 nan 8.250 nan 0.000 0.463 34 K N -1.241 119.162 120.400 0.006 0.000 2.355 34 K HA 0.033 4.353 4.320 -0.000 0.000 0.198 34 K C -0.579 176.072 176.600 0.085 0.000 1.039 34 K CA -0.202 56.108 56.287 0.038 0.000 1.075 34 K CB 0.421 32.938 32.500 0.028 0.000 0.870 34 K HN 0.030 nan 8.250 nan 0.000 0.540 35 Y N 0.630 120.838 120.300 -0.153 0.000 3.057 35 Y HA -0.359 4.191 4.550 -0.000 0.000 0.192 35 Y C -0.883 174.863 175.900 -0.257 0.000 1.448 35 Y CA 0.167 58.103 58.100 -0.273 0.000 1.065 35 Y CB -1.112 37.176 38.460 -0.287 0.000 1.369 35 Y HN 0.188 nan 8.280 nan 0.000 0.460 36 A N 0.548 123.265 122.820 -0.170 0.000 2.556 36 A HA 0.857 5.177 4.320 -0.000 0.000 0.294 36 A C -0.188 177.345 177.584 -0.085 0.000 1.091 36 A CA -0.350 51.622 52.037 -0.109 0.000 0.704 36 A CB 1.066 20.055 19.000 -0.018 0.000 1.300 36 A HN 0.981 nan 8.150 nan 0.000 0.406 37 V N -1.043 118.828 119.914 -0.071 0.000 6.042 37 V HA 0.671 4.791 4.120 -0.000 0.000 0.274 37 V C 0.740 176.803 176.094 -0.051 0.000 1.560 37 V CA -0.155 62.105 62.300 -0.067 0.000 0.633 37 V CB 0.191 31.974 31.823 -0.067 0.000 1.429 37 V HN 0.894 nan 8.190 nan 0.000 0.386 38 I N -3.070 117.470 120.570 -0.051 0.000 3.931 38 I HA 0.159 4.329 4.170 -0.000 0.000 0.271 38 I C 1.135 177.220 176.117 -0.054 0.000 1.067 38 I CA 1.429 62.698 61.300 -0.051 0.000 1.376 38 I CB 0.545 38.520 38.000 -0.043 0.000 2.027 38 I HN 0.636 nan 8.210 nan 0.000 0.399 39 V N 2.442 122.330 119.914 -0.043 0.000 0.690 39 V HA -0.356 3.764 4.120 -0.000 0.000 0.092 39 V C 0.781 176.859 176.094 -0.028 0.000 0.784 39 V CA 2.239 64.520 62.300 -0.032 0.000 3.100 39 V CB -1.033 30.773 31.823 -0.028 0.000 0.191 39 V HN 0.594 nan 8.190 nan 0.000 0.092 40 E N 0.553 120.741 120.200 -0.021 0.000 2.744 40 E HA 0.327 4.677 4.350 -0.000 0.000 0.210 40 E C 0.420 177.014 176.600 -0.010 0.000 0.950 40 E CA 0.764 57.162 56.400 -0.003 0.000 1.282 40 E CB 0.820 30.541 29.700 0.034 0.000 1.123 40 E HN 0.928 nan 8.360 nan 0.000 0.544 41 G N 0.794 109.526 108.800 -0.113 0.000 2.508 41 G HA2 0.325 4.285 3.960 -0.000 0.000 0.278 41 G HA3 0.325 4.285 3.960 -0.000 0.000 0.278 41 G C 0.318 174.701 174.900 -0.862 0.000 1.389 41 G CA -0.126 44.688 45.100 -0.475 0.000 1.050 41 G HN 0.008 nan 8.290 nan 0.000 0.522 42 V N -0.106 118.822 119.914 -1.643 0.000 5.808 42 V HA -0.191 3.929 4.120 -0.000 0.000 0.240 42 V C -0.192 175.680 176.094 -0.371 0.000 0.720 42 V CA 0.954 62.755 62.300 -0.832 0.000 0.855 42 V CB -1.226 30.366 31.823 -0.385 0.000 0.962 42 V HN 0.693 nan 8.190 nan 0.000 0.420 43 N N 2.480 121.069 118.700 -0.186 0.000 2.610 43 N HA 0.478 5.218 4.740 -0.000 0.000 0.307 43 N C -0.224 175.295 175.510 0.016 0.000 1.813 43 N CA -0.535 52.487 53.050 -0.048 0.000 0.901 43 N CB 0.496 38.993 38.487 0.017 0.000 1.354 43 N HN 0.730 nan 8.380 nan 0.000 0.491 44 I N -1.211 119.364 120.570 0.008 0.000 3.327 44 I HA 0.222 4.392 4.170 -0.000 0.000 0.280 44 I C 0.792 176.913 176.117 0.007 0.000 1.207 44 I CA -0.527 60.788 61.300 0.025 0.000 1.280 44 I CB 0.098 38.109 38.000 0.019 0.000 1.417 44 I HN -0.229 nan 8.210 nan 0.000 0.639 45 V N 1.414 121.334 119.914 0.011 0.000 3.130 45 V HA 0.506 4.626 4.120 -0.000 0.000 0.310 45 V C 0.310 176.341 176.094 -0.106 0.000 1.158 45 V CA -0.590 61.686 62.300 -0.040 0.000 1.029 45 V CB 1.976 33.798 31.823 -0.003 0.000 1.057 45 V HN 0.971 nan 8.190 nan 0.000 0.436 46 K N 1.266 121.497 120.400 -0.281 0.000 2.509 46 K HA 0.422 4.742 4.320 -0.000 0.000 0.205 46 K C 0.655 176.910 176.600 -0.575 0.000 1.336 46 K CA 0.292 56.389 56.287 -0.318 0.000 0.912 46 K CB 0.479 32.872 32.500 -0.178 0.000 1.568 46 K HN 0.548 nan 8.250 nan 0.000 0.475 47 K N -0.434 119.496 120.400 -0.783 0.000 1.656 47 K HA 0.161 4.481 4.320 -0.000 0.000 0.113 47 K C -0.505 175.926 176.600 -0.282 0.000 2.123 47 K CA 0.237 56.183 56.287 -0.567 0.000 0.953 47 K CB -0.591 31.797 32.500 -0.186 0.000 2.266 47 K HN 0.159 nan 8.250 nan 0.000 0.343 48 A N 1.987 124.642 122.820 -0.276 0.000 2.498 48 A HA 0.164 4.484 4.320 -0.000 0.000 0.287 48 A C 1.082 178.644 177.584 -0.037 0.000 1.000 48 A CA 1.073 53.041 52.037 -0.115 0.000 1.036 48 A CB -0.416 18.531 19.000 -0.088 0.000 0.842 48 A HN 0.328 nan 8.150 nan 0.000 0.474 49 V N 2.371 122.266 119.914 -0.031 0.000 3.473 49 V HA 0.226 4.346 4.120 -0.000 0.000 0.253 49 V C 1.075 177.144 176.094 -0.041 0.000 1.340 49 V CA 0.527 62.815 62.300 -0.020 0.000 1.103 49 V CB -1.088 30.729 31.823 -0.009 0.000 0.881 49 V HN 1.095 nan 8.190 nan 0.000 0.451 50 R N -0.595 119.882 120.500 -0.039 0.000 4.140 50 R HA -0.189 4.151 4.340 -0.000 0.000 0.275 50 R C 0.899 177.173 176.300 -0.044 0.000 0.241 50 R CA 0.788 56.864 56.100 -0.040 0.000 0.947 50 R CB -1.484 28.793 30.300 -0.039 0.000 1.110 50 R HN 0.086 nan 8.270 nan 0.000 0.506 51 V N 0.382 120.267 119.914 -0.047 0.000 2.788 51 V HA -0.009 4.111 4.120 -0.000 0.000 0.251 51 V C 0.587 176.648 176.094 -0.055 0.000 1.068 51 V CA 1.790 64.065 62.300 -0.043 0.000 1.090 51 V CB -0.070 31.733 31.823 -0.034 0.000 0.710 51 V HN 0.633 nan 8.190 nan 0.000 0.467 52 S N -1.651 113.998 115.700 -0.084 0.000 2.649 52 S HA 0.448 4.918 4.470 -0.000 0.000 0.274 52 S C -2.661 171.849 174.600 -0.150 0.000 1.176 52 S CA -1.072 57.069 58.200 -0.099 0.000 0.988 52 S CB 1.699 64.840 63.200 -0.098 0.000 1.071 52 S HN 0.025 nan 8.310 nan 0.000 0.478 53 P HA -0.032 nan 4.420 nan 0.000 0.261 53 P C 0.302 177.486 177.300 -0.194 0.000 1.288 53 P CA 0.284 63.311 63.100 -0.121 0.000 0.751 53 P CB -0.165 31.498 31.700 -0.061 0.000 1.103 54 K N 1.438 121.663 120.400 -0.291 0.000 2.606 54 K HA -0.152 4.168 4.320 -0.000 0.000 0.279 54 K C -0.242 175.955 176.600 -0.672 0.000 0.961 54 K CA 0.073 56.106 56.287 -0.423 0.000 1.002 54 K CB -0.256 31.939 32.500 -0.508 0.000 0.871 54 K HN 0.173 nan 8.250 nan 0.000 0.508 55 Y N 0.374 120.677 120.300 0.005 0.000 2.663 55 Y HA -0.286 4.264 4.550 0.000 0.000 0.126 55 Y C -1.896 174.010 175.900 0.010 0.000 1.742 55 Y CA -0.551 57.553 58.100 0.007 0.000 1.283 55 Y CB -1.954 36.509 38.460 0.006 0.000 1.915 55 Y HN 0.763 nan 8.280 nan 0.000 0.282 56 P HA -0.332 nan 4.420 nan 0.000 0.256 56 P C 0.581 177.907 177.300 0.044 0.000 0.820 56 P CA 2.509 65.641 63.100 0.054 0.000 1.100 56 P CB 0.146 31.887 31.700 0.068 0.000 0.800 57 Q N -1.030 118.812 119.800 0.070 0.000 2.214 57 Q HA 0.511 4.851 4.340 -0.000 0.000 0.168 57 Q C 1.258 177.313 176.000 0.092 0.000 1.047 57 Q CA -0.037 55.807 55.803 0.069 0.000 1.102 57 Q CB -0.066 28.719 28.738 0.078 0.000 1.458 57 Q HN 0.419 nan 8.270 nan 0.000 0.561 58 G N -1.219 107.633 108.800 0.087 0.000 3.069 58 G HA2 0.610 4.570 3.960 -0.000 0.000 0.205 58 G HA3 0.610 4.570 3.960 -0.000 0.000 0.205 58 G C -0.565 174.388 174.900 0.090 0.000 1.771 58 G CA 0.144 45.295 45.100 0.086 0.000 0.739 58 G HN 0.682 nan 8.290 nan 0.000 0.784 59 G N -1.969 106.879 108.800 0.079 0.000 2.600 59 G HA2 0.452 4.412 3.960 -0.000 0.000 0.293 59 G HA3 0.452 4.412 3.960 -0.000 0.000 0.293 59 G C -1.508 173.476 174.900 0.140 0.000 1.408 59 G CA -0.391 44.783 45.100 0.124 0.000 0.782 59 G HN 0.228 nan 8.290 nan 0.000 0.482 60 F N -0.370 119.591 119.950 0.018 0.000 2.683 60 F HA 0.383 4.910 4.527 -0.000 0.000 0.306 60 F C 1.246 177.056 175.800 0.016 0.000 1.102 60 F CA -0.131 57.879 58.000 0.016 0.000 1.244 60 F CB 0.813 39.822 39.000 0.015 0.000 1.029 60 F HN 0.152 nan 8.300 nan 0.000 0.545 61 I N -0.284 120.368 120.570 0.137 0.000 3.862 61 I HA 0.107 4.277 4.170 -0.000 0.000 0.328 61 I C 1.237 177.375 176.117 0.036 0.000 1.474 61 I CA 0.112 61.463 61.300 0.085 0.000 1.215 61 I CB -0.901 37.142 38.000 0.071 0.000 1.183 61 I HN -0.088 nan 8.210 nan 0.000 0.413 62 E N 1.822 122.022 120.200 -0.001 0.000 2.407 62 E HA -0.063 4.287 4.350 -0.000 0.000 0.321 62 E C 0.594 177.185 176.600 -0.016 0.000 0.845 62 E CA 1.356 57.736 56.400 -0.033 0.000 1.789 62 E CB 0.089 29.737 29.700 -0.086 0.000 0.811 62 E HN 0.309 nan 8.360 nan 0.000 0.585 63 K N -1.431 118.954 120.400 -0.024 0.000 2.428 63 K HA 0.338 4.658 4.320 -0.000 0.000 0.279 63 K C -1.227 175.356 176.600 -0.029 0.000 1.041 63 K CA -0.680 55.594 56.287 -0.022 0.000 0.887 63 K CB 1.329 33.815 32.500 -0.024 0.000 1.535 63 K HN -0.007 nan 8.250 nan 0.000 0.417 64 E N 0.213 120.392 120.200 -0.036 0.000 2.283 64 E HA 0.573 4.923 4.350 -0.000 0.000 0.267 64 E C -1.158 175.405 176.600 -0.063 0.000 1.045 64 E CA -0.705 55.661 56.400 -0.057 0.000 0.884 64 E CB 1.387 31.053 29.700 -0.056 0.000 1.106 64 E HN 0.481 nan 8.360 nan 0.000 0.408 65 A N 2.823 125.590 122.820 -0.089 0.000 2.291 65 A HA 0.469 4.789 4.320 -0.000 0.000 0.311 65 A C -1.911 175.633 177.584 -0.067 0.000 1.224 65 A CA -1.584 50.409 52.037 -0.073 0.000 0.821 65 A CB 0.484 19.437 19.000 -0.077 0.000 1.172 65 A HN 0.430 nan 8.150 nan 0.000 0.494 66 P HA -0.278 nan 4.420 nan 0.000 0.231 66 P C 0.359 177.648 177.300 -0.019 0.000 1.032 66 P CA 2.187 65.273 63.100 -0.024 0.000 1.048 66 P CB -0.252 31.445 31.700 -0.004 0.000 0.731 67 L N -3.323 117.899 121.223 -0.001 0.000 2.728 67 L HA -0.187 4.153 4.340 -0.000 0.000 0.527 67 L C 0.101 177.016 176.870 0.076 0.000 1.002 67 L CA 0.534 55.389 54.840 0.025 0.000 1.273 67 L CB -1.210 40.836 42.059 -0.021 0.000 1.435 67 L HN 0.363 nan 8.230 nan 0.000 0.711 68 H N 5.179 124.276 119.070 0.045 0.000 2.964 68 H HA 0.226 4.782 4.556 -0.000 0.000 0.328 68 H C 1.297 176.699 175.328 0.123 0.000 1.030 68 H CA 0.675 56.785 56.048 0.103 0.000 1.445 68 H CB 1.310 31.137 29.762 0.110 0.000 1.449 68 H HN 0.871 nan 8.280 nan 0.000 0.581 69 A N 3.707 126.353 122.820 -0.290 0.000 2.032 69 A HA -0.214 4.106 4.320 -0.000 0.000 0.221 69 A C 2.449 180.070 177.584 0.061 0.000 1.165 69 A CA 1.858 53.784 52.037 -0.184 0.000 0.645 69 A CB -0.586 18.064 19.000 -0.583 0.000 0.807 69 A HN 0.741 nan 8.150 nan 0.000 0.453 70 S N -0.885 114.982 115.700 0.279 0.000 2.607 70 S HA -0.004 4.466 4.470 -0.000 0.000 0.224 70 S C 1.517 176.251 174.600 0.223 0.000 0.969 70 S CA 0.891 59.294 58.200 0.338 0.000 0.927 70 S CB -0.259 63.203 63.200 0.437 0.000 0.772 70 S HN 0.575 nan 8.310 nan 0.000 0.533 71 K N 1.033 121.552 120.400 0.198 0.000 2.314 71 K HA 0.155 4.475 4.320 -0.000 0.000 0.198 71 K C 0.873 177.521 176.600 0.081 0.000 1.045 71 K CA 0.562 56.929 56.287 0.133 0.000 0.988 71 K CB 0.395 32.975 32.500 0.134 0.000 0.783 71 K HN 0.539 nan 8.250 nan 0.000 0.484 72 V N -0.533 119.415 119.914 0.057 0.000 2.837 72 V HA 0.525 4.645 4.120 -0.000 0.000 0.310 72 V C -0.470 175.636 176.094 0.020 0.000 1.059 72 V CA -1.071 61.245 62.300 0.026 0.000 1.004 72 V CB 1.457 33.277 31.823 -0.005 0.000 1.045 72 V HN 0.045 nan 8.190 nan 0.000 0.465 73 R N 2.203 122.709 120.500 0.011 0.000 2.651 73 R HA 0.581 4.921 4.340 -0.000 0.000 0.278 73 R C -2.950 173.347 176.300 -0.006 0.000 1.010 73 R CA -1.643 54.461 56.100 0.006 0.000 0.896 73 R CB 2.818 33.129 30.300 0.018 0.000 1.211 73 R HN 0.630 nan 8.270 nan 0.000 0.456 74 P HA 0.304 nan 4.420 nan 0.000 0.276 74 P C -0.840 176.454 177.300 -0.010 0.000 1.261 74 P CA -0.312 62.776 63.100 -0.020 0.000 0.800 74 P CB 1.083 32.766 31.700 -0.028 0.000 1.066 75 I N -0.025 120.538 120.570 -0.011 0.000 2.722 75 I HA 0.439 4.609 4.170 -0.000 0.000 0.295 75 I C -0.690 175.423 176.117 -0.007 0.000 1.161 75 I CA -0.800 60.496 61.300 -0.006 0.000 1.032 75 I CB 1.553 39.551 38.000 -0.003 0.000 1.244 75 I HN 0.544 nan 8.210 nan 0.000 0.421 76 C N 6.314 125.611 119.300 -0.005 0.000 3.099 76 C HA 0.290 4.750 4.460 -0.000 0.000 0.357 76 C C -2.518 172.470 174.990 -0.003 0.000 1.171 76 C CA -0.518 58.497 59.018 -0.005 0.000 1.129 76 C CB 1.884 29.620 27.740 -0.007 0.000 1.420 76 C HN 0.702 nan 8.230 nan 0.000 0.510 77 P HA 0.013 nan 4.420 nan 0.000 0.021 77 P C 0.027 177.326 177.300 -0.002 0.000 0.526 77 P CA 2.262 65.361 63.100 -0.003 0.000 1.028 77 P CB -0.619 31.079 31.700 -0.003 0.000 1.873 78 A N -1.225 121.594 122.820 -0.001 0.000 4.920 78 A HA 0.379 4.699 4.320 -0.000 0.000 0.183 78 A C -1.019 176.566 177.584 0.002 0.000 1.022 78 A CA 0.173 52.211 52.037 0.001 0.000 0.867 78 A CB -0.168 18.832 19.000 0.001 0.000 1.880 78 A HN 0.446 nan 8.150 nan 0.000 0.936 79 C N -1.213 118.089 119.300 0.003 0.000 3.108 79 C HA 0.749 5.209 4.460 -0.000 0.000 0.321 79 C C 1.885 176.879 174.990 0.006 0.000 1.357 79 C CA 1.041 60.061 59.018 0.005 0.000 1.562 79 C CB 0.798 28.541 27.740 0.006 0.000 2.003 79 C HN 2.860 nan 8.230 nan 0.000 0.460 80 G N 1.584 110.389 108.800 0.008 0.000 2.607 80 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.664 80 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.664 80 G C -0.002 174.902 174.900 0.007 0.000 1.264 80 G CA 1.433 46.539 45.100 0.009 0.000 0.906 80 G HN 1.777 nan 8.290 nan 0.000 0.599 81 K N -1.854 118.552 120.400 0.010 0.000 3.482 81 K HA -0.059 4.261 4.320 -0.000 0.000 0.971 81 K C -2.880 173.726 176.600 0.009 0.000 1.565 81 K CA 0.256 56.548 56.287 0.009 0.000 1.237 81 K CB -0.616 31.887 32.500 0.005 0.000 3.260 81 K HN 0.505 nan 8.250 nan 0.000 0.126 82 P HA 0.025 nan 4.420 nan 0.000 0.267 82 P C -0.580 176.726 177.300 0.010 0.000 1.200 82 P CA -0.073 63.036 63.100 0.015 0.000 0.772 82 P CB 0.594 32.306 31.700 0.019 0.000 0.855 83 T N 3.010 117.570 114.554 0.010 0.000 2.897 83 T HA 0.357 4.707 4.350 -0.000 0.000 0.294 83 T C 0.485 175.191 174.700 0.010 0.000 1.004 83 T CA -0.290 61.813 62.100 0.006 0.000 1.106 83 T CB 0.783 69.651 68.868 0.000 0.000 0.949 83 T HN 0.296 nan 8.240 nan 0.000 0.520 84 R N 0.518 121.023 120.500 0.008 0.000 3.084 84 R HA 0.850 5.190 4.340 -0.000 0.000 0.234 84 R C -1.370 174.936 176.300 0.010 0.000 1.433 84 R CA -0.902 55.205 56.100 0.010 0.000 1.053 84 R CB 1.504 31.809 30.300 0.009 0.000 1.449 84 R HN 0.421 nan 8.270 nan 0.000 0.505 85 V N 0.494 120.415 119.914 0.012 0.000 2.808 85 V HA 0.534 4.654 4.120 -0.000 0.000 0.308 85 V C -0.661 175.443 176.094 0.017 0.000 1.099 85 V CA -0.980 61.328 62.300 0.014 0.000 0.920 85 V CB 1.836 33.668 31.823 0.016 0.000 1.014 85 V HN 0.638 nan 8.190 nan 0.000 0.425 86 R N 2.091 122.602 120.500 0.019 0.000 2.919 86 R HA 0.534 4.874 4.340 -0.000 0.000 0.260 86 R C 0.831 177.152 176.300 0.035 0.000 1.067 86 R CA -0.546 55.569 56.100 0.025 0.000 1.003 86 R CB 2.368 32.679 30.300 0.020 0.000 1.192 86 R HN 0.912 nan 8.270 nan 0.000 0.488 87 K N 0.716 121.147 120.400 0.051 0.000 2.166 87 K HA 0.076 4.396 4.320 -0.000 0.000 0.201 87 K C 0.384 177.039 176.600 0.093 0.000 1.052 87 K CA 0.572 56.901 56.287 0.071 0.000 0.969 87 K CB 0.218 32.776 32.500 0.096 0.000 0.761 87 K HN 0.532 nan 8.250 nan 0.000 0.459 88 K N -1.743 118.718 120.400 0.102 0.000 3.606 88 K HA -0.227 4.093 4.320 -0.000 0.000 0.289 88 K C -0.361 176.383 176.600 0.239 0.000 1.221 88 K CA 1.171 57.525 56.287 0.111 0.000 1.028 88 K CB -1.425 31.119 32.500 0.074 0.000 1.299 88 K HN 0.382 nan 8.250 nan 0.000 0.454 89 F N -1.800 118.150 119.950 0.000 0.000 2.667 89 F HA -0.204 4.323 4.527 0.000 0.000 0.283 89 F C 0.403 176.203 175.800 -0.000 0.000 0.718 89 F CA 1.541 59.541 58.000 0.000 0.000 1.580 89 F CB -1.275 37.725 39.000 -0.000 0.000 1.831 89 F HN 0.249 nan 8.300 nan 0.000 0.364 90 L N -5.035 116.227 121.223 0.065 0.000 5.593 90 L HA 0.320 4.660 4.340 -0.000 0.000 0.581 90 L C 0.221 177.100 176.870 0.014 0.000 0.607 90 L CA 0.021 54.865 54.840 0.007 0.000 2.482 90 L CB -0.334 41.739 42.059 0.023 0.000 2.063 90 L HN -0.066 nan 8.230 nan 0.000 0.558 91 E N 0.581 120.801 120.200 0.033 0.000 2.109 91 E HA 0.528 4.878 4.350 -0.000 0.000 0.168 91 E C -1.347 175.269 176.600 0.027 0.000 1.133 91 E CA -0.626 55.790 56.400 0.025 0.000 0.857 91 E CB 0.927 30.643 29.700 0.027 0.000 2.101 91 E HN 0.130 nan 8.360 nan 0.000 0.480 92 N N -0.465 118.249 118.700 0.023 0.000 2.600 92 N HA 0.490 5.230 4.740 -0.000 0.000 0.272 92 N C -1.453 174.067 175.510 0.016 0.000 1.095 92 N CA -0.047 53.016 53.050 0.021 0.000 0.993 92 N CB 1.816 40.313 38.487 0.017 0.000 1.603 92 N HN 0.526 nan 8.380 nan 0.000 0.526 93 G N 1.405 110.214 108.800 0.015 0.000 2.690 93 G HA2 0.514 4.474 3.960 -0.000 0.000 0.291 93 G HA3 0.514 4.474 3.960 -0.000 0.000 0.291 93 G C -1.256 173.648 174.900 0.007 0.000 1.403 93 G CA -0.661 44.445 45.100 0.010 0.000 0.864 93 G HN 0.387 nan 8.290 nan 0.000 0.480 94 K N 0.828 121.229 120.400 0.002 0.000 2.143 94 K HA 0.544 4.864 4.320 -0.000 0.000 0.272 94 K C -0.370 176.230 176.600 -0.000 0.000 1.001 94 K CA -0.436 55.851 56.287 -0.000 0.000 0.915 94 K CB 1.749 34.245 32.500 -0.007 0.000 1.047 94 K HN 0.312 nan 8.250 nan 0.000 0.458 95 K N 1.870 122.270 120.400 0.001 0.000 2.466 95 K HA 0.477 4.797 4.320 -0.000 0.000 0.260 95 K C -0.079 176.521 176.600 0.000 0.000 1.011 95 K CA -0.844 55.443 56.287 -0.000 0.000 0.871 95 K CB 1.630 34.130 32.500 0.001 0.000 1.404 95 K HN 0.498 nan 8.250 nan 0.000 0.450 96 I N -0.230 120.340 120.570 -0.001 0.000 2.970 96 I HA 0.366 4.536 4.170 -0.000 0.000 0.310 96 I C 0.416 176.534 176.117 0.002 0.000 1.010 96 I CA -1.001 60.299 61.300 0.001 0.000 1.228 96 I CB 0.503 38.503 38.000 -0.000 0.000 1.433 96 I HN 0.541 nan 8.210 nan 0.000 0.573 97 R N 2.211 122.714 120.500 0.004 0.000 2.343 97 R HA 0.315 4.655 4.340 -0.000 0.000 0.326 97 R C -0.577 175.725 176.300 0.002 0.000 1.055 97 R CA -0.362 55.740 56.100 0.004 0.000 0.961 97 R CB 0.074 30.377 30.300 0.006 0.000 0.978 97 R HN 0.476 nan 8.270 nan 0.000 0.443 98 V N 3.988 123.903 119.914 0.001 0.000 5.849 98 V HA -0.318 3.802 4.120 -0.000 0.000 0.215 98 V C 0.672 176.766 176.094 -0.001 0.000 0.710 98 V CA 1.398 63.698 62.300 -0.000 0.000 0.745 98 V CB -1.335 30.488 31.823 0.000 0.000 0.802 98 V HN 1.116 nan 8.190 nan 0.000 0.412 99 C N 2.276 121.574 119.300 -0.002 0.000 4.257 99 C HA 0.402 4.862 4.460 -0.000 0.000 0.353 99 C C 1.313 176.301 174.990 -0.004 0.000 2.819 99 C CA 0.449 59.466 59.018 -0.002 0.000 1.543 99 C CB -1.319 26.420 27.740 -0.001 0.000 1.973 99 C HN 2.275 nan 8.230 nan 0.000 0.391 100 A N 2.052 124.870 122.820 -0.004 0.000 2.632 100 A HA 0.344 4.664 4.320 -0.000 0.000 0.231 100 A C 0.214 177.795 177.584 -0.005 0.000 1.027 100 A CA 2.233 54.267 52.037 -0.004 0.000 0.759 100 A CB -0.023 18.974 19.000 -0.005 0.000 0.939 100 A HN 1.000 nan 8.150 nan 0.000 0.505 101 K N 0.085 120.482 120.400 -0.005 0.000 2.713 101 K HA 0.435 4.755 4.320 -0.000 0.000 0.323 101 K C -1.029 175.567 176.600 -0.006 0.000 1.293 101 K CA 0.074 56.358 56.287 -0.006 0.000 1.125 101 K CB -0.375 32.121 32.500 -0.006 0.000 1.399 101 K HN 2.266 nan 8.250 nan 0.000 0.438 102 C N 0.000 119.297 119.300 -0.005 0.000 2.653 102 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 102 C CA 0.000 nan 59.018 nan 0.000 1.963 102 C CB 0.000 nan 27.740 nan 0.000 2.134 102 C HN 0.000 nan 8.230 nan 0.000 0.568