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 2fqp_1_D DATA FIRST_RESID 3 DATA SEQUENCE RPGAIPTVQI DNERVKVTEW RFPPGGETGW HRHSXDYVVV PXTTGPLLLE DATA SEQUENCE TPEGSVTSQL TRGVSYTRPE GVEHNVINPS DTEFVFVEIE IKAA 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.328 176.300 0.047 0.000 0.893 3 R CA 0.000 56.130 56.100 0.050 0.000 0.921 3 R CB 0.000 30.336 30.300 0.060 0.000 0.687 4 P HA 0.157 nan 4.420 nan 0.000 0.272 4 P C -0.236 177.086 177.300 0.036 0.000 1.230 4 P CA -0.356 62.767 63.100 0.039 0.000 0.788 4 P CB 0.472 32.197 31.700 0.041 0.000 0.949 5 G N 0.342 109.152 108.800 0.016 0.000 2.390 5 G HA2 0.476 4.436 3.960 0.000 0.000 0.270 5 G HA3 0.476 4.436 3.960 0.000 0.000 0.270 5 G C -0.029 174.843 174.900 -0.047 0.000 1.211 5 G CA -0.284 44.814 45.100 -0.004 0.000 0.842 5 G HN 0.723 nan 8.290 nan 0.000 0.519 6 A N 1.893 124.638 122.820 -0.125 0.000 2.483 6 A HA 0.493 4.813 4.320 0.000 0.000 0.238 6 A C 0.265 177.761 177.584 -0.147 0.000 1.070 6 A CA -0.049 51.812 52.037 -0.292 0.000 0.770 6 A CB 0.162 18.656 19.000 -0.843 0.000 1.008 6 A HN 0.671 nan 8.150 nan 0.000 0.497 7 I N 3.846 124.294 120.570 -0.204 0.000 2.354 7 I HA 0.290 4.460 4.170 0.000 0.000 0.286 7 I C -2.163 173.677 176.117 -0.462 0.000 1.007 7 I CA -1.992 59.160 61.300 -0.247 0.000 1.167 7 I CB 1.858 39.755 38.000 -0.172 0.000 1.320 7 I HN 0.463 nan 8.210 nan 0.000 0.458 8 P HA 0.236 nan 4.420 nan 0.000 0.285 8 P C -0.755 176.165 177.300 -0.633 0.000 1.259 8 P CA -0.283 62.114 63.100 -1.172 0.000 0.794 8 P CB 1.380 32.107 31.700 -1.622 0.000 0.940 9 T N 2.134 116.368 114.554 -0.533 0.000 2.847 9 T HA 0.231 4.581 4.350 0.000 0.000 0.291 9 T C -0.032 174.506 174.700 -0.270 0.000 0.998 9 T CA -0.433 61.477 62.100 -0.318 0.000 0.967 9 T CB 0.842 69.576 68.868 -0.224 0.000 0.954 9 T HN 0.064 nan 8.240 nan 0.000 0.441 10 V N 4.965 124.753 119.914 -0.210 0.000 2.415 10 V HA 0.077 4.197 4.120 0.000 0.000 0.267 10 V C 1.253 177.290 176.094 -0.094 0.000 1.042 10 V CA 0.318 62.534 62.300 -0.140 0.000 1.000 10 V CB 0.701 32.460 31.823 -0.107 0.000 1.015 10 V HN 0.910 nan 8.190 nan 0.000 0.478 11 Q N 4.147 123.905 119.800 -0.071 0.000 2.165 11 Q HA 0.321 4.661 4.340 0.000 0.000 0.197 11 Q C 0.016 175.999 176.000 -0.027 0.000 0.952 11 Q CA 0.904 56.680 55.803 -0.046 0.000 0.848 11 Q CB 0.607 29.325 28.738 -0.033 0.000 0.931 11 Q HN 0.664 nan 8.270 nan 0.000 0.470 12 I N 0.389 120.950 120.570 -0.016 0.000 2.569 12 I HA 0.260 4.430 4.170 0.000 0.000 0.290 12 I C -1.405 174.712 176.117 0.001 0.000 1.088 12 I CA -0.723 60.574 61.300 -0.004 0.000 1.047 12 I CB 2.369 40.373 38.000 0.008 0.000 1.237 12 I HN -0.159 nan 8.210 nan 0.000 0.421 13 D N 5.251 125.651 120.400 -0.000 0.000 2.364 13 D HA 0.267 4.907 4.640 0.000 0.000 0.251 13 D C -1.113 175.191 176.300 0.007 0.000 1.282 13 D CA -0.256 53.747 54.000 0.005 0.000 0.927 13 D CB 0.763 41.561 40.800 -0.003 0.000 1.267 13 D HN 0.640 nan 8.370 nan 0.000 0.531 14 N N 0.380 119.088 118.700 0.013 0.000 3.294 14 N HA 0.278 5.018 4.740 0.000 0.000 0.355 14 N C 0.830 176.350 175.510 0.016 0.000 1.497 14 N CA -0.459 52.598 53.050 0.012 0.000 0.707 14 N CB 0.436 38.929 38.487 0.011 0.000 1.732 14 N HN -0.014 nan 8.380 nan 0.000 0.640 15 E N -0.876 119.333 120.200 0.015 0.000 2.204 15 E HA -0.033 4.317 4.350 0.000 0.000 0.195 15 E C 1.015 177.628 176.600 0.021 0.000 0.990 15 E CA 0.923 57.333 56.400 0.016 0.000 0.821 15 E CB 0.141 29.849 29.700 0.013 0.000 0.750 15 E HN 0.342 nan 8.360 nan 0.000 0.477 16 R N 0.019 120.533 120.500 0.023 0.000 2.287 16 R HA 0.141 4.481 4.340 0.000 0.000 0.197 16 R C 0.689 177.010 176.300 0.035 0.000 0.900 16 R CA 0.449 56.565 56.100 0.027 0.000 1.052 16 R CB 1.101 31.415 30.300 0.023 0.000 1.117 16 R HN 0.085 nan 8.270 nan 0.000 0.568 17 V N -1.598 118.338 119.914 0.036 0.000 3.114 17 V HA 0.548 4.668 4.120 0.000 0.000 0.308 17 V C -1.054 175.067 176.094 0.047 0.000 1.168 17 V CA -1.250 61.079 62.300 0.047 0.000 1.015 17 V CB 2.960 34.812 31.823 0.048 0.000 1.050 17 V HN -0.050 nan 8.190 nan 0.000 0.433 18 K N 2.081 122.518 120.400 0.061 0.000 2.358 18 K HA 0.775 5.095 4.320 0.000 0.000 0.260 18 K C -1.732 174.912 176.600 0.073 0.000 0.956 18 K CA -0.590 55.730 56.287 0.056 0.000 0.834 18 K CB 2.054 34.589 32.500 0.059 0.000 1.102 18 K HN 0.751 nan 8.250 nan 0.000 0.431 19 V N 3.602 123.547 119.914 0.053 0.000 2.384 19 V HA 0.378 4.498 4.120 0.000 0.000 0.287 19 V C -0.551 175.563 176.094 0.034 0.000 1.020 19 V CA -0.587 61.753 62.300 0.066 0.000 0.850 19 V CB 1.674 33.527 31.823 0.050 0.000 0.987 19 V HN 0.839 nan 8.190 nan 0.000 0.436 20 T N 4.062 118.656 114.554 0.066 0.000 2.841 20 T HA 0.326 4.676 4.350 0.000 0.000 0.285 20 T C -0.430 174.227 174.700 -0.071 0.000 0.991 20 T CA -0.469 61.589 62.100 -0.070 0.000 0.966 20 T CB 1.681 70.475 68.868 -0.124 0.000 0.962 20 T HN 0.784 nan 8.240 nan 0.000 0.438 21 E N 2.480 122.568 120.200 -0.186 0.000 2.259 21 E HA 0.152 4.502 4.350 0.000 0.000 0.281 21 E C -1.163 175.187 176.600 -0.417 0.000 1.037 21 E CA -0.559 55.743 56.400 -0.165 0.000 0.854 21 E CB 0.659 30.284 29.700 -0.125 0.000 1.051 21 E HN 0.562 nan 8.360 nan 0.000 0.409 22 W N 4.849 125.975 121.300 -0.290 0.000 2.294 22 W HA 0.320 4.980 4.660 0.000 0.000 0.314 22 W C 0.233 176.559 176.519 -0.322 0.000 1.044 22 W CA -0.787 56.284 57.345 -0.456 0.000 1.284 22 W CB 1.032 30.020 29.460 -0.787 0.000 1.231 22 W HN 0.343 nan 8.180 nan 0.000 0.419 23 R N 3.745 124.180 120.500 -0.108 0.000 2.265 23 R HA 0.457 4.797 4.340 0.000 0.000 0.328 23 R C -1.401 174.898 176.300 -0.002 0.000 0.969 23 R CA -0.622 55.486 56.100 0.014 0.000 0.832 23 R CB 0.413 30.687 30.300 -0.042 0.000 1.139 23 R HN 0.311 nan 8.270 nan 0.000 0.457 24 F N 6.810 126.817 119.950 0.095 0.000 2.385 24 F HA 0.394 4.921 4.527 -0.000 0.000 0.360 24 F C -1.713 174.144 175.800 0.093 0.000 1.122 24 F CA -2.535 55.529 58.000 0.108 0.000 1.090 24 F CB 1.350 40.437 39.000 0.146 0.000 1.150 24 F HN 0.439 nan 8.300 nan 0.000 0.472 25 P HA 0.125 nan 4.420 nan 0.000 0.272 25 P C -2.625 174.777 177.300 0.170 0.000 1.240 25 P CA -1.445 61.743 63.100 0.147 0.000 0.791 25 P CB -0.090 31.662 31.700 0.085 0.000 0.978 26 P HA -0.011 nan 4.420 nan 0.000 0.260 26 P C 1.004 178.361 177.300 0.095 0.000 1.172 26 P CA 1.672 64.835 63.100 0.104 0.000 0.760 26 P CB -0.336 31.408 31.700 0.074 0.000 0.773 27 G N 2.192 111.045 108.800 0.088 0.000 2.168 27 G HA2 -0.195 3.765 3.960 0.000 0.000 0.263 27 G HA3 -0.195 3.765 3.960 0.000 0.000 0.263 27 G C 0.651 175.613 174.900 0.103 0.000 0.977 27 G CA -0.066 45.078 45.100 0.074 0.000 0.659 27 G HN 0.882 nan 8.290 nan 0.000 0.533 28 G N -0.345 108.555 108.800 0.167 0.000 2.572 28 G HA2 0.661 4.621 3.960 0.000 0.000 0.261 28 G HA3 0.661 4.621 3.960 0.000 0.000 0.261 28 G C -0.082 174.982 174.900 0.274 0.000 1.197 28 G CA 0.312 45.527 45.100 0.193 0.000 0.870 28 G HN 1.177 nan 8.290 nan 0.000 0.548 29 E N -1.851 118.450 120.200 0.168 0.000 2.390 29 E HA 0.418 4.768 4.350 0.000 0.000 0.277 29 E C 0.454 177.065 176.600 0.018 0.000 0.939 29 E CA -0.430 56.061 56.400 0.151 0.000 0.769 29 E CB 1.240 30.988 29.700 0.080 0.000 1.251 29 E HN 0.386 nan 8.360 nan 0.000 0.450 30 T N -0.850 113.699 114.554 -0.008 0.000 2.942 30 T HA 0.349 4.699 4.350 0.000 0.000 0.265 30 T C 1.124 175.814 174.700 -0.018 0.000 1.062 30 T CA 0.489 62.506 62.100 -0.139 0.000 1.139 30 T CB -0.461 68.233 68.868 -0.289 0.000 0.883 30 T HN 1.334 nan 8.240 nan 0.000 0.468 31 G N 0.348 109.167 108.800 0.032 0.000 2.730 31 G HA2 -0.092 3.868 3.960 0.000 0.000 0.686 31 G HA3 -0.092 3.868 3.960 0.000 0.000 0.686 31 G C -0.781 174.211 174.900 0.154 0.000 1.343 31 G CA -0.762 44.407 45.100 0.115 0.000 0.826 31 G HN 0.483 nan 8.290 nan 0.000 0.582 32 W N 2.841 124.194 121.300 0.090 0.000 2.210 32 W HA 0.585 5.245 4.660 0.000 0.000 0.330 32 W C 1.260 177.843 176.519 0.105 0.000 1.334 32 W CA 1.312 58.682 57.345 0.041 0.000 1.227 32 W CB 0.480 29.945 29.460 0.008 0.000 1.178 32 W HN 0.848 nan 8.180 nan 0.000 0.560 33 H N 0.709 119.885 119.070 0.176 0.000 2.990 33 H HA 0.571 5.127 4.556 0.000 0.000 0.336 33 H C -1.521 173.846 175.328 0.065 0.000 1.306 33 H CA -1.507 54.582 56.048 0.068 0.000 1.118 33 H CB 1.232 30.941 29.762 -0.089 0.000 1.856 33 H HN 0.520 nan 8.280 nan 0.000 0.538 34 R N 1.274 121.823 120.500 0.081 0.000 2.437 34 R HA 0.226 4.566 4.340 0.000 0.000 0.310 34 R C -1.066 175.232 176.300 -0.003 0.000 0.955 34 R CA -0.642 55.480 56.100 0.036 0.000 0.851 34 R CB 0.950 31.290 30.300 0.067 0.000 1.161 34 R HN 0.652 nan 8.270 nan 0.000 0.446 35 H N 2.238 121.348 119.070 0.068 0.000 2.819 35 H HA 0.054 4.610 4.556 0.000 0.000 0.303 35 H C 0.375 175.740 175.328 0.062 0.000 1.058 35 H CA 0.479 56.550 56.048 0.038 0.000 1.471 35 H CB 1.205 30.964 29.762 -0.006 0.000 1.480 35 H HN 0.696 nan 8.280 nan 0.000 0.517 39 Y N -1.836 118.444 120.300 -0.033 0.000 2.597 39 Y HA 0.780 5.330 4.550 0.000 0.000 0.340 39 Y C -1.803 174.048 175.900 -0.081 0.000 1.097 39 Y CA -1.078 57.001 58.100 -0.036 0.000 1.037 39 Y CB 0.906 39.348 38.460 -0.029 0.000 1.305 39 Y HN 0.148 nan 8.280 nan 0.000 0.463 40 V N 2.899 122.820 119.914 0.011 0.000 2.495 40 V HA 0.601 4.721 4.120 0.000 0.000 0.298 40 V C -0.739 175.289 176.094 -0.110 0.000 1.031 40 V CA -0.932 61.290 62.300 -0.130 0.000 0.871 40 V CB 1.607 33.395 31.823 -0.059 0.000 0.988 40 V HN 0.737 nan 8.190 nan 0.000 0.432 41 V N 5.296 124.958 119.914 -0.421 0.000 2.370 41 V HA 0.415 4.535 4.120 0.000 0.000 0.283 41 V C -0.207 175.689 176.094 -0.330 0.000 1.023 41 V CA -0.515 61.512 62.300 -0.455 0.000 0.857 41 V CB 1.907 33.105 31.823 -1.041 0.000 0.985 41 V HN 0.623 nan 8.190 nan 0.000 0.443 42 V N 8.319 128.204 119.914 -0.048 0.000 2.311 42 V HA 0.337 4.457 4.120 0.000 0.000 0.275 42 V C -2.087 174.082 176.094 0.126 0.000 1.022 42 V CA -1.663 60.651 62.300 0.024 0.000 0.830 42 V CB 1.265 33.121 31.823 0.055 0.000 1.012 42 V HN 0.724 nan 8.190 nan 0.000 0.452 46 T N 2.096 116.618 114.554 -0.052 0.000 2.799 46 T HA 0.774 5.124 4.350 0.000 0.000 0.286 46 T C 0.420 175.242 174.700 0.204 0.000 0.973 46 T CA 0.374 62.530 62.100 0.093 0.000 1.035 46 T CB 1.068 69.971 68.868 0.058 0.000 0.932 46 T HN 1.170 nan 8.240 nan 0.000 0.469 47 G N 4.144 113.134 108.800 0.317 0.000 2.337 47 G HA2 0.383 4.343 3.960 0.000 0.000 0.298 47 G HA3 0.383 4.343 3.960 0.000 0.000 0.298 47 G C -3.460 171.521 174.900 0.135 0.000 1.335 47 G CA -0.978 44.288 45.100 0.276 0.000 0.875 47 G HN 0.464 nan 8.290 nan 0.000 0.579 48 P HA 0.589 nan 4.420 nan 0.000 0.284 48 P C -0.634 176.447 177.300 -0.365 0.000 1.253 48 P CA -0.290 62.721 63.100 -0.148 0.000 0.800 48 P CB 1.642 33.284 31.700 -0.097 0.000 0.961 49 L N 2.715 123.708 121.223 -0.384 0.000 2.354 49 L HA 0.492 4.832 4.340 0.000 0.000 0.269 49 L C 0.284 176.990 176.870 -0.274 0.000 1.005 49 L CA -1.174 53.398 54.840 -0.448 0.000 0.819 49 L CB 2.179 43.910 42.059 -0.548 0.000 1.311 49 L HN 0.234 nan 8.230 nan 0.000 0.423 50 L N 3.808 124.885 121.223 -0.243 0.000 2.257 50 L HA 0.438 4.778 4.340 0.000 0.000 0.290 50 L C -0.835 175.919 176.870 -0.193 0.000 1.044 50 L CA -0.443 54.294 54.840 -0.171 0.000 0.810 50 L CB 0.879 42.861 42.059 -0.128 0.000 1.193 50 L HN 0.445 nan 8.230 nan 0.000 0.425 51 L N 5.020 126.143 121.223 -0.165 0.000 2.265 51 L HA 0.415 4.755 4.340 0.000 0.000 0.289 51 L C -0.136 176.647 176.870 -0.144 0.000 1.033 51 L CA -0.452 54.278 54.840 -0.183 0.000 0.814 51 L CB 1.255 43.263 42.059 -0.085 0.000 1.203 51 L HN 0.534 nan 8.230 nan 0.000 0.423 52 E N 2.739 122.795 120.200 -0.239 0.000 2.156 52 E HA 0.458 4.808 4.350 0.000 0.000 0.279 52 E C -0.422 176.102 176.600 -0.127 0.000 0.965 52 E CA -0.391 55.922 56.400 -0.145 0.000 0.789 52 E CB 2.031 31.631 29.700 -0.168 0.000 1.098 52 E HN 0.651 nan 8.360 nan 0.000 0.397 53 T N -0.674 113.956 114.554 0.127 0.000 2.887 53 T HA 0.324 4.674 4.350 0.000 0.000 0.292 53 T C -2.233 172.654 174.700 0.313 0.000 1.087 53 T CA -2.087 60.178 62.100 0.274 0.000 1.009 53 T CB 1.493 70.444 68.868 0.138 0.000 1.203 53 T HN -0.022 nan 8.240 nan 0.000 0.518 54 P HA -0.102 nan 4.420 nan 0.000 0.218 54 P C 0.865 178.219 177.300 0.091 0.000 1.146 54 P CA 1.226 64.406 63.100 0.133 0.000 0.820 54 P CB 0.065 31.812 31.700 0.078 0.000 0.778 55 E N -1.494 118.756 120.200 0.085 0.000 2.318 55 E HA 0.296 4.646 4.350 0.000 0.000 0.193 55 E C 1.207 177.835 176.600 0.047 0.000 0.998 55 E CA 0.703 57.133 56.400 0.051 0.000 0.859 55 E CB -0.078 29.646 29.700 0.039 0.000 0.812 55 E HN 0.233 nan 8.360 nan 0.000 0.492 56 G N -0.476 108.362 108.800 0.063 0.000 2.356 56 G HA2 0.244 4.204 3.960 0.000 0.000 0.288 56 G HA3 0.244 4.204 3.960 0.000 0.000 0.288 56 G C -1.184 173.744 174.900 0.046 0.000 1.302 56 G CA -0.422 44.706 45.100 0.048 0.000 0.887 56 G HN 0.188 nan 8.290 nan 0.000 0.521 57 S N -1.396 114.319 115.700 0.024 0.000 2.501 57 S HA 0.835 5.305 4.470 0.000 0.000 0.301 57 S C -0.720 173.869 174.600 -0.018 0.000 1.096 57 S CA -0.709 57.491 58.200 0.000 0.000 1.063 57 S CB 2.025 65.223 63.200 -0.002 0.000 1.042 57 S HN 1.436 nan 8.310 nan 0.000 0.494 58 V N 2.204 122.095 119.914 -0.038 0.000 2.709 58 V HA 0.478 4.598 4.120 0.000 0.000 0.308 58 V C -0.247 175.804 176.094 -0.073 0.000 1.062 58 V CA -0.627 61.644 62.300 -0.048 0.000 0.901 58 V CB 2.487 34.283 31.823 -0.045 0.000 1.003 58 V HN 1.074 nan 8.190 nan 0.000 0.425 59 T N 3.291 117.803 114.554 -0.071 0.000 2.739 59 T HA 0.195 4.545 4.350 0.000 0.000 0.298 59 T C 0.135 174.776 174.700 -0.098 0.000 0.929 59 T CA 0.267 62.313 62.100 -0.089 0.000 1.014 59 T CB 0.709 69.534 68.868 -0.070 0.000 0.914 59 T HN 0.579 nan 8.240 nan 0.000 0.509 60 S N 3.745 119.368 115.700 -0.128 0.000 2.475 60 S HA 0.219 4.689 4.470 0.000 0.000 0.281 60 S C -0.128 174.393 174.600 -0.133 0.000 1.198 60 S CA -0.861 57.254 58.200 -0.142 0.000 1.063 60 S CB 0.349 63.444 63.200 -0.174 0.000 0.972 60 S HN 0.471 nan 8.310 nan 0.000 0.486 61 Q N 4.054 123.793 119.800 -0.102 0.000 2.390 61 Q HA 0.348 4.688 4.340 0.000 0.000 0.249 61 Q C -0.939 175.046 176.000 -0.024 0.000 0.996 61 Q CA -0.477 55.294 55.803 -0.052 0.000 0.899 61 Q CB 1.043 29.761 28.738 -0.033 0.000 1.216 61 Q HN 0.501 nan 8.270 nan 0.000 0.465 62 L N 1.785 123.038 121.223 0.051 0.000 2.357 62 L HA 0.403 4.743 4.340 0.000 0.000 0.273 62 L C 0.472 177.441 176.870 0.165 0.000 1.080 62 L CA 0.222 55.154 54.840 0.153 0.000 0.803 62 L CB 1.368 43.628 42.059 0.335 0.000 1.174 62 L HN 0.392 nan 8.230 nan 0.000 0.443 63 T N 2.568 117.206 114.554 0.140 0.000 2.786 63 T HA 0.351 4.701 4.350 0.000 0.000 0.283 63 T C -0.035 174.721 174.700 0.094 0.000 0.992 63 T CA -0.671 61.487 62.100 0.097 0.000 0.954 63 T CB 0.933 69.839 68.868 0.063 0.000 0.934 63 T HN 0.458 nan 8.240 nan 0.000 0.440 64 R N 2.026 122.562 120.500 0.060 0.000 2.494 64 R HA 0.211 4.551 4.340 0.000 0.000 0.291 64 R C 1.370 177.691 176.300 0.035 0.000 0.953 64 R CA 1.779 57.896 56.100 0.028 0.000 1.098 64 R CB -0.500 29.798 30.300 -0.003 0.000 0.911 64 R HN 1.041 nan 8.270 nan 0.000 0.407 65 G N 2.548 111.371 108.800 0.038 0.000 2.184 65 G HA2 -0.266 3.694 3.960 0.000 0.000 0.264 65 G HA3 -0.266 3.694 3.960 0.000 0.000 0.264 65 G C -0.185 174.739 174.900 0.041 0.000 0.975 65 G CA 0.212 45.332 45.100 0.034 0.000 0.642 65 G HN 0.533 nan 8.290 nan 0.000 0.536 66 V N 2.394 122.344 119.914 0.060 0.000 2.294 66 V HA 0.598 4.718 4.120 0.000 0.000 0.272 66 V C 0.926 177.078 176.094 0.097 0.000 1.027 66 V CA -0.224 62.117 62.300 0.069 0.000 0.823 66 V CB 1.043 32.907 31.823 0.068 0.000 1.030 66 V HN 0.848 nan 8.190 nan 0.000 0.457 67 S N 5.466 121.199 115.700 0.055 0.000 2.603 67 S HA 0.688 5.158 4.470 0.000 0.000 0.268 67 S C -0.623 174.029 174.600 0.087 0.000 1.317 67 S CA -0.285 57.920 58.200 0.008 0.000 1.012 67 S CB 0.951 64.137 63.200 -0.024 0.000 0.926 67 S HN 0.885 nan 8.310 nan 0.000 0.539 68 Y N -1.947 118.316 120.300 -0.062 0.000 2.625 68 Y HA 0.782 5.332 4.550 0.000 0.000 0.338 68 Y C -0.493 175.312 175.900 -0.158 0.000 1.123 68 Y CA -1.040 56.999 58.100 -0.101 0.000 1.046 68 Y CB 1.189 39.584 38.460 -0.109 0.000 1.299 68 Y HN 0.741 nan 8.280 nan 0.000 0.464 69 T N 1.622 116.177 114.554 0.001 0.000 2.907 69 T HA 0.742 5.092 4.350 0.000 0.000 0.292 69 T C -1.165 173.387 174.700 -0.247 0.000 1.043 69 T CA -0.763 61.213 62.100 -0.206 0.000 1.003 69 T CB 1.038 69.817 68.868 -0.149 0.000 1.084 69 T HN 0.807 nan 8.240 nan 0.000 0.483 70 R N 2.783 122.930 120.500 -0.590 0.000 2.808 70 R HA 0.575 4.915 4.340 0.000 0.000 0.272 70 R C -2.763 173.281 176.300 -0.427 0.000 0.995 70 R CA -2.034 53.753 56.100 -0.522 0.000 0.917 70 R CB 2.287 32.194 30.300 -0.655 0.000 1.217 70 R HN 0.464 nan 8.270 nan 0.000 0.471 71 P HA 0.103 nan 4.420 nan 0.000 0.283 71 P C -0.996 176.356 177.300 0.087 0.000 1.271 71 P CA -0.594 62.484 63.100 -0.036 0.000 0.841 71 P CB 0.761 32.448 31.700 -0.022 0.000 1.122 72 E N 0.055 120.329 120.200 0.123 0.000 2.534 72 E HA 0.101 4.451 4.350 0.000 0.000 0.264 72 E C 0.883 177.554 176.600 0.117 0.000 0.981 72 E CA 1.251 57.744 56.400 0.155 0.000 0.948 72 E CB -0.584 29.184 29.700 0.112 0.000 0.934 72 E HN 0.801 nan 8.360 nan 0.000 0.459 73 G N 2.530 111.411 108.800 0.135 0.000 2.232 73 G HA2 -0.270 3.690 3.960 0.000 0.000 0.226 73 G HA3 -0.270 3.690 3.960 0.000 0.000 0.226 73 G C 0.187 175.134 174.900 0.079 0.000 0.996 73 G CA -0.046 45.109 45.100 0.092 0.000 0.626 73 G HN 0.605 nan 8.290 nan 0.000 0.509 74 V N 1.425 121.394 119.914 0.091 0.000 2.584 74 V HA 0.363 4.483 4.120 0.000 0.000 0.303 74 V C 0.562 176.640 176.094 -0.026 0.000 1.035 74 V CA 1.386 63.682 62.300 -0.007 0.000 1.172 74 V CB 1.337 33.123 31.823 -0.062 0.000 0.896 74 V HN 0.496 nan 8.190 nan 0.000 0.486 75 E N 5.287 125.446 120.200 -0.069 0.000 2.244 75 E HA 0.623 4.973 4.350 0.000 0.000 0.260 75 E C -0.608 176.034 176.600 0.070 0.000 0.884 75 E CA -0.586 55.822 56.400 0.014 0.000 0.777 75 E CB 1.176 30.944 29.700 0.114 0.000 1.197 75 E HN 1.024 nan 8.360 nan 0.000 0.416 76 H N 1.249 120.149 119.070 -0.283 0.000 2.904 76 H HA 0.419 4.975 4.556 0.000 0.000 0.290 76 H C -1.576 173.045 175.328 -1.177 0.000 1.437 76 H CA -1.316 54.316 56.048 -0.694 0.000 1.147 76 H CB 1.091 30.613 29.762 -0.400 0.000 1.824 76 H HN 0.328 nan 8.280 nan 0.000 0.505 77 N N 0.468 118.277 118.700 -1.485 0.000 2.314 77 N HA 0.411 5.151 4.740 0.000 0.000 0.304 77 N C -1.715 173.343 175.510 -0.753 0.000 1.073 77 N CA -0.574 51.801 53.050 -1.126 0.000 0.822 77 N CB 2.535 40.227 38.487 -1.326 0.000 1.280 77 N HN 0.524 nan 8.380 nan 0.000 0.489 78 V N 3.997 123.650 119.914 -0.436 0.000 2.448 78 V HA 0.542 4.662 4.120 0.000 0.000 0.295 78 V C -0.092 175.984 176.094 -0.029 0.000 1.025 78 V CA -0.618 61.525 62.300 -0.262 0.000 0.859 78 V CB 1.081 32.828 31.823 -0.128 0.000 0.988 78 V HN 0.585 nan 8.190 nan 0.000 0.431 79 I N 3.591 124.090 120.570 -0.118 0.000 2.569 79 I HA 0.435 4.605 4.170 0.000 0.000 0.296 79 I C -0.316 175.684 176.117 -0.194 0.000 1.028 79 I CA -0.698 60.573 61.300 -0.048 0.000 1.082 79 I CB 2.208 40.175 38.000 -0.055 0.000 1.264 79 I HN 0.553 nan 8.210 nan 0.000 0.429 80 N N 7.545 126.175 118.700 -0.118 0.000 2.462 80 N HA 0.286 5.026 4.740 0.000 0.000 0.242 80 N C -1.950 173.517 175.510 -0.073 0.000 1.010 80 N CA -2.277 50.649 53.050 -0.207 0.000 0.939 80 N CB 1.090 39.542 38.487 -0.059 0.000 1.127 80 N HN 0.269 nan 8.380 nan 0.000 0.509 81 P HA 0.081 nan 4.420 nan 0.000 0.249 81 P C -0.387 176.905 177.300 -0.013 0.000 1.229 81 P CA 0.123 63.195 63.100 -0.046 0.000 0.788 81 P CB 0.364 32.026 31.700 -0.064 0.000 1.072 82 S N 0.431 116.131 115.700 0.000 0.000 2.672 82 S HA 0.185 4.655 4.470 0.000 0.000 0.276 82 S C 0.888 175.518 174.600 0.050 0.000 1.207 82 S CA -0.469 57.751 58.200 0.033 0.000 1.002 82 S CB 0.746 63.983 63.200 0.063 0.000 0.998 82 S HN 0.013 nan 8.310 nan 0.000 0.542 83 D N 1.421 121.850 120.400 0.048 0.000 2.349 83 D HA 0.056 4.696 4.640 0.000 0.000 0.224 83 D C 0.777 177.113 176.300 0.059 0.000 1.029 83 D CA 0.521 54.550 54.000 0.048 0.000 0.879 83 D CB 0.093 40.914 40.800 0.037 0.000 0.906 83 D HN 0.629 nan 8.370 nan 0.000 0.528 84 T N -2.657 111.942 114.554 0.075 0.000 2.942 84 T HA 0.364 4.714 4.350 0.000 0.000 0.289 84 T C 0.025 174.799 174.700 0.124 0.000 1.044 84 T CA -0.961 61.190 62.100 0.084 0.000 1.023 84 T CB 2.689 71.600 68.868 0.073 0.000 1.123 84 T HN -0.140 nan 8.240 nan 0.000 0.512 85 E N 0.114 120.383 120.200 0.115 0.000 2.398 85 E HA 0.334 4.684 4.350 0.000 0.000 0.263 85 E C -1.542 175.182 176.600 0.207 0.000 1.046 85 E CA -0.512 55.982 56.400 0.156 0.000 0.908 85 E CB 0.426 30.188 29.700 0.102 0.000 0.963 85 E HN 0.537 nan 8.360 nan 0.000 0.431 86 F N 3.998 124.026 119.950 0.130 0.000 2.547 86 F HA 0.422 4.949 4.527 0.000 0.000 0.316 86 F C -1.451 174.474 175.800 0.208 0.000 1.121 86 F CA -0.653 57.414 58.000 0.111 0.000 0.911 86 F CB 1.500 40.497 39.000 -0.005 0.000 1.179 86 F HN 0.176 nan 8.300 nan 0.000 0.443 87 V N 6.837 126.695 119.914 -0.093 0.000 2.656 87 V HA 0.578 4.698 4.120 0.000 0.000 0.307 87 V C -0.870 175.304 176.094 0.134 0.000 1.051 87 V CA -0.760 61.590 62.300 0.083 0.000 0.893 87 V CB 1.588 33.410 31.823 -0.002 0.000 0.999 87 V HN 0.624 nan 8.190 nan 0.000 0.426 88 F N 2.829 122.975 119.950 0.327 0.000 2.629 88 F HA 0.939 5.466 4.527 -0.000 0.000 0.316 88 F C -1.024 174.935 175.800 0.266 0.000 1.081 88 F CA -1.470 56.693 58.000 0.271 0.000 0.954 88 F CB 1.682 40.898 39.000 0.361 0.000 1.337 88 F HN 0.177 nan 8.300 nan 0.000 0.474 89 V N 1.426 121.638 119.914 0.497 0.000 2.417 89 V HA 0.406 4.526 4.120 0.000 0.000 0.291 89 V C -0.710 175.657 176.094 0.454 0.000 1.024 89 V CA -0.582 61.937 62.300 0.365 0.000 0.861 89 V CB 1.276 33.209 31.823 0.183 0.000 0.985 89 V HN 0.874 nan 8.190 nan 0.000 0.436 90 E N 4.186 124.679 120.200 0.488 0.000 2.145 90 E HA 0.606 4.956 4.350 0.000 0.000 0.270 90 E C -1.470 175.307 176.600 0.294 0.000 0.906 90 E CA -0.675 56.001 56.400 0.461 0.000 0.761 90 E CB 1.400 31.491 29.700 0.652 0.000 1.116 90 E HN 0.608 nan 8.360 nan 0.000 0.408 91 I N 4.342 125.049 120.570 0.230 0.000 2.390 91 I HA 0.178 4.348 4.170 0.000 0.000 0.283 91 I C -0.301 175.928 176.117 0.187 0.000 1.016 91 I CA -0.251 61.147 61.300 0.163 0.000 1.151 91 I CB 1.544 39.606 38.000 0.103 0.000 1.293 91 I HN 0.418 nan 8.210 nan 0.000 0.458 92 E N 6.089 126.397 120.200 0.179 0.000 2.227 92 E HA 0.414 4.764 4.350 0.000 0.000 0.282 92 E C -0.649 176.028 176.600 0.128 0.000 1.015 92 E CA -0.731 55.779 56.400 0.184 0.000 0.823 92 E CB 1.764 31.566 29.700 0.170 0.000 1.081 92 E HN 0.324 nan 8.360 nan 0.000 0.396 93 I N 3.604 124.247 120.570 0.121 0.000 2.304 93 I HA 0.146 4.316 4.170 0.000 0.000 0.291 93 I C 0.522 176.684 176.117 0.075 0.000 1.018 93 I CA -0.427 60.922 61.300 0.083 0.000 1.260 93 I CB 0.513 38.553 38.000 0.067 0.000 1.390 93 I HN 0.322 nan 8.210 nan 0.000 0.475 94 K N 3.839 124.276 120.400 0.061 0.000 2.258 94 K HA 0.443 4.763 4.320 0.000 0.000 0.264 94 K C 0.401 177.028 176.600 0.046 0.000 1.007 94 K CA -0.444 55.875 56.287 0.053 0.000 0.941 94 K CB 0.830 33.356 32.500 0.043 0.000 0.966 94 K HN 0.732 nan 8.250 nan 0.000 0.480 95 A N 1.356 124.203 122.820 0.044 0.000 2.555 95 A HA 0.406 4.726 4.320 0.000 0.000 0.233 95 A C 0.001 177.602 177.584 0.029 0.000 1.060 95 A CA 0.779 52.838 52.037 0.036 0.000 0.759 95 A CB -0.074 18.947 19.000 0.034 0.000 0.995 95 A HN 0.805 nan 8.150 nan 0.000 0.506 96 A N 0.000 122.835 122.820 0.025 0.000 2.254 96 A HA 0.000 4.320 4.320 0.000 0.000 0.244 96 A CA 0.000 52.050 52.037 0.021 0.000 0.836 96 A CB 0.000 19.012 19.000 0.020 0.000 0.831 96 A HN 0.000 nan 8.150 nan 0.000 0.486