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 3g8s_1_A DATA FIRST_RESID 7 DATA SEQUENCE RPNHTIYINN LNEKIKKDEL KKSLHAIFSR FGQILDILVS RSLKMRGQAF DATA SEQUENCE VIFKEVSSAT NALRSMQGFP FYDKPMRIQY AKTDSDIIAK 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.069 176.300 -0.385 0.000 0.893 7 R CA 0.000 56.007 56.100 -0.154 0.000 0.921 7 R CB 0.000 nan 30.300 nan 0.000 0.687 8 P HA 0.467 nan 4.420 nan 0.000 0.276 8 P C -1.181 175.763 177.300 -0.594 0.000 1.244 8 P CA -0.215 62.181 63.100 -1.173 0.000 0.801 8 P CB 1.134 32.374 31.700 -0.766 0.000 1.006 9 N N -0.623 117.818 118.700 -0.432 0.000 2.405 9 N HA 0.109 4.849 4.740 -0.000 0.000 0.274 9 N C 0.649 176.205 175.510 0.075 0.000 1.170 9 N CA -0.347 52.682 53.050 -0.034 0.000 0.848 9 N CB 0.990 39.560 38.487 0.138 0.000 1.629 9 N HN 0.286 nan 8.380 nan 0.000 0.481 10 H N 0.145 119.284 119.070 0.116 0.000 2.353 10 H HA 0.012 4.568 4.556 -0.000 0.000 0.300 10 H C 0.219 175.694 175.328 0.244 0.000 1.090 10 H CA 1.569 57.715 56.048 0.163 0.000 1.327 10 H CB 0.160 29.993 29.762 0.117 0.000 1.383 10 H HN 0.355 nan 8.280 nan 0.000 0.508 11 T N 2.374 117.128 114.554 0.334 0.000 2.845 11 T HA 0.426 4.776 4.350 -0.000 0.000 0.288 11 T C 0.369 175.248 174.700 0.299 0.000 0.980 11 T CA -0.608 61.665 62.100 0.288 0.000 1.071 11 T CB 0.964 69.982 68.868 0.251 0.000 0.941 11 T HN 0.220 nan 8.240 nan 0.000 0.487 12 I N 0.273 120.977 120.570 0.224 0.000 2.493 12 I HA 0.592 4.762 4.170 -0.000 0.000 0.298 12 I C -0.887 175.249 176.117 0.031 0.000 0.998 12 I CA -1.430 59.938 61.300 0.113 0.000 1.137 12 I CB 1.178 39.173 38.000 -0.009 0.000 1.310 12 I HN 0.525 nan 8.210 nan 0.000 0.445 13 Y N 6.769 126.998 120.300 -0.118 0.000 2.367 13 Y HA 0.681 5.230 4.550 -0.000 0.000 0.342 13 Y C -0.853 174.872 175.900 -0.292 0.000 0.979 13 Y CA -0.549 57.362 58.100 -0.315 0.000 1.161 13 Y CB 0.812 39.173 38.460 -0.165 0.000 1.155 13 Y HN 0.522 nan 8.280 nan 0.000 0.503 14 I N 8.015 128.100 120.570 -0.809 0.000 2.404 14 I HA 0.360 4.530 4.170 -0.000 0.000 0.293 14 I C -0.529 175.144 176.117 -0.740 0.000 0.992 14 I CA -0.639 60.318 61.300 -0.572 0.000 1.149 14 I CB 1.298 39.081 38.000 -0.361 0.000 1.315 14 I HN 0.705 nan 8.210 nan 0.000 0.446 15 N N 4.076 122.512 118.700 -0.440 0.000 3.283 15 N HA 0.330 5.070 4.740 -0.000 0.000 0.338 15 N C 0.025 175.487 175.510 -0.080 0.000 1.517 15 N CA -0.762 52.120 53.050 -0.281 0.000 0.733 15 N CB 0.519 38.889 38.487 -0.195 0.000 1.797 15 N HN 0.549 nan 8.380 nan 0.000 0.637 16 N N -1.435 117.251 118.700 -0.023 0.000 2.741 16 N HA -0.148 4.591 4.740 -0.000 0.000 0.251 16 N C -1.258 174.285 175.510 0.056 0.000 1.112 16 N CA 0.443 53.508 53.050 0.024 0.000 0.750 16 N CB -1.610 36.898 38.487 0.036 0.000 1.119 16 N HN 0.570 nan 8.380 nan 0.000 0.561 17 L N 0.322 121.576 121.223 0.051 0.000 2.417 17 L HA 0.235 4.575 4.340 -0.000 0.000 0.268 17 L C 1.190 178.101 176.870 0.070 0.000 1.158 17 L CA -0.605 54.305 54.840 0.118 0.000 0.819 17 L CB 0.352 42.481 42.059 0.117 0.000 1.112 17 L HN 0.165 nan 8.230 nan 0.000 0.458 18 N N 1.632 120.375 118.700 0.072 0.000 2.434 18 N HA -0.057 4.683 4.740 -0.000 0.000 0.268 18 N C 0.614 176.083 175.510 -0.069 0.000 1.256 18 N CA 0.406 53.445 53.050 -0.018 0.000 0.914 18 N CB 0.712 39.159 38.487 -0.066 0.000 1.088 18 N HN 0.552 nan 8.380 nan 0.000 0.478 19 E N 1.558 121.730 120.200 -0.047 0.000 2.358 19 E HA -0.087 4.263 4.350 -0.000 0.000 0.195 19 E C 1.059 177.617 176.600 -0.071 0.000 1.010 19 E CA 0.579 56.951 56.400 -0.046 0.000 0.856 19 E CB 0.330 30.017 29.700 -0.022 0.000 0.795 19 E HN 0.409 nan 8.360 nan 0.000 0.504 20 K N 0.095 120.438 120.400 -0.096 0.000 2.365 20 K HA 0.021 4.341 4.320 -0.000 0.000 0.199 20 K C 0.617 177.128 176.600 -0.148 0.000 1.045 20 K CA 0.377 56.603 56.287 -0.103 0.000 0.962 20 K CB -0.237 32.209 32.500 -0.092 0.000 0.759 20 K HN 0.064 nan 8.250 nan 0.000 0.469 21 I N 2.524 122.954 120.570 -0.234 0.000 2.395 21 I HA 0.098 4.268 4.170 -0.000 0.000 0.289 21 I C 0.598 176.614 176.117 -0.168 0.000 1.023 21 I CA -0.526 60.591 61.300 -0.305 0.000 1.350 21 I CB 0.944 38.532 38.000 -0.688 0.000 1.409 21 I HN 0.171 nan 8.210 nan 0.000 0.507 22 K N 6.079 126.410 120.400 -0.115 0.000 2.276 22 K HA 0.111 4.431 4.320 -0.000 0.000 0.259 22 K C 0.913 177.496 176.600 -0.027 0.000 1.001 22 K CA -0.712 55.542 56.287 -0.055 0.000 0.927 22 K CB 0.818 33.297 32.500 -0.035 0.000 0.969 22 K HN 0.419 nan 8.250 nan 0.000 0.490 23 K N 1.317 121.714 120.400 -0.006 0.000 2.000 23 K HA -0.273 4.047 4.320 -0.000 0.000 0.218 23 K C 1.390 178.010 176.600 0.034 0.000 1.053 23 K CA 2.276 58.572 56.287 0.016 0.000 0.946 23 K CB -0.330 32.181 32.500 0.017 0.000 0.723 23 K HN 0.747 nan 8.250 nan 0.000 0.446 24 D N 0.432 120.850 120.400 0.030 0.000 2.178 24 D HA -0.138 4.502 4.640 -0.000 0.000 0.202 24 D C 1.879 178.217 176.300 0.062 0.000 0.974 24 D CA 0.781 54.806 54.000 0.041 0.000 0.841 24 D CB 0.107 40.923 40.800 0.026 0.000 0.953 24 D HN 0.383 nan 8.370 nan 0.000 0.478 25 E N -0.083 120.150 120.200 0.056 0.000 2.077 25 E HA -0.182 4.167 4.350 -0.000 0.000 0.193 25 E C 2.274 178.972 176.600 0.163 0.000 0.989 25 E CA 0.502 56.955 56.400 0.090 0.000 0.800 25 E CB -0.043 29.688 29.700 0.052 0.000 0.746 25 E HN 0.140 nan 8.360 nan 0.000 0.452 26 L N 1.537 122.839 121.223 0.131 0.000 2.056 26 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 26 L C 2.417 179.446 176.870 0.265 0.000 1.078 26 L CA 1.823 56.805 54.840 0.236 0.000 0.749 26 L CB -0.361 41.776 42.059 0.131 0.000 0.901 26 L HN -0.015 nan 8.230 nan 0.000 0.433 27 K N -0.549 119.949 120.400 0.163 0.000 2.063 27 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 27 K C 2.016 178.719 176.600 0.172 0.000 1.048 27 K CA 1.677 58.048 56.287 0.139 0.000 0.928 27 K CB -0.010 32.543 32.500 0.088 0.000 0.713 27 K HN 0.287 nan 8.250 nan 0.000 0.442 28 K N -0.464 120.032 120.400 0.161 0.000 2.305 28 K HA 0.048 4.367 4.320 -0.000 0.000 0.199 28 K C 1.883 178.616 176.600 0.221 0.000 1.047 28 K CA 0.718 57.095 56.287 0.150 0.000 0.976 28 K CB 0.351 32.901 32.500 0.084 0.000 0.765 28 K HN 0.012 nan 8.250 nan 0.000 0.474 29 S N 1.126 117.006 115.700 0.301 0.000 2.446 29 S HA 0.075 4.545 4.470 -0.000 0.000 0.225 29 S C 1.739 176.585 174.600 0.411 0.000 1.016 29 S CA 0.507 58.940 58.200 0.390 0.000 0.943 29 S CB 0.064 63.575 63.200 0.518 0.000 0.786 29 S HN 0.163 nan 8.310 nan 0.000 0.508 30 L N 0.528 121.963 121.223 0.354 0.000 2.156 30 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 30 L C 2.456 179.493 176.870 0.279 0.000 1.095 30 L CA 1.019 55.987 54.840 0.214 0.000 0.770 30 L CB -0.473 41.668 42.059 0.138 0.000 0.914 30 L HN 0.372 nan 8.230 nan 0.000 0.439 31 H N 0.293 119.454 119.070 0.152 0.000 2.521 31 H HA -0.031 4.525 4.556 -0.000 0.000 0.286 31 H C 1.994 177.384 175.328 0.105 0.000 1.034 31 H CA 1.149 57.267 56.048 0.116 0.000 1.278 31 H CB 0.477 30.281 29.762 0.070 0.000 1.386 31 H HN 0.323 nan 8.280 nan 0.000 0.567 32 A N 0.224 123.184 122.820 0.234 0.000 2.014 32 A HA -0.011 4.309 4.320 -0.000 0.000 0.218 32 A C 2.443 180.044 177.584 0.029 0.000 1.163 32 A CA 0.955 53.076 52.037 0.140 0.000 0.652 32 A CB -0.201 18.879 19.000 0.134 0.000 0.808 32 A HN 0.387 nan 8.150 nan 0.000 0.449 33 I N -3.277 117.276 120.570 -0.028 0.000 2.729 33 I HA 0.086 4.256 4.170 -0.000 0.000 0.256 33 I C 1.550 177.539 176.117 -0.213 0.000 1.115 33 I CA 0.479 61.640 61.300 -0.231 0.000 1.446 33 I CB -0.256 37.453 38.000 -0.484 0.000 1.176 33 I HN 0.144 nan 8.210 nan 0.000 0.446 34 F N 1.902 121.880 119.950 0.047 0.000 2.771 34 F HA -0.073 4.454 4.527 -0.001 0.000 0.299 34 F C 2.659 178.573 175.800 0.191 0.000 1.177 34 F CA 0.818 58.988 58.000 0.284 0.000 1.450 34 F CB -0.536 38.571 39.000 0.178 0.000 1.114 34 F HN 0.095 nan 8.300 nan 0.000 0.587 35 S N 0.812 116.565 115.700 0.089 0.000 2.423 35 S HA -0.227 4.243 4.470 -0.000 0.000 0.231 35 S C 2.023 176.633 174.600 0.017 0.000 1.014 35 S CA 0.901 59.110 58.200 0.016 0.000 0.965 35 S CB -0.555 62.651 63.200 0.010 0.000 0.785 35 S HN 0.563 nan 8.310 nan 0.000 0.495 36 R N 0.522 120.938 120.500 -0.140 0.000 2.115 36 R HA 0.125 4.465 4.340 -0.000 0.000 0.226 36 R C 1.513 177.656 176.300 -0.263 0.000 1.100 36 R CA 1.298 57.227 56.100 -0.285 0.000 0.980 36 R CB -1.023 28.974 30.300 -0.505 0.000 0.875 36 R HN 0.427 nan 8.270 nan 0.000 0.445 37 F N 0.809 120.784 119.950 0.042 0.000 2.325 37 F HA 0.276 4.803 4.527 -0.000 0.000 0.299 37 F C 1.426 177.239 175.800 0.022 0.000 1.090 37 F CA 1.116 59.113 58.000 -0.006 0.000 1.392 37 F CB -0.114 38.842 39.000 -0.073 0.000 1.053 37 F HN 0.384 nan 8.300 nan 0.000 0.521 38 G N -0.903 108.085 108.800 0.314 0.000 2.322 38 G HA2 0.330 4.290 3.960 -0.000 0.000 0.295 38 G HA3 0.330 4.290 3.960 -0.000 0.000 0.295 38 G C -1.693 173.385 174.900 0.297 0.000 1.369 38 G CA -1.061 44.202 45.100 0.272 0.000 0.821 38 G HN 0.112 nan 8.290 nan 0.000 0.536 39 Q N -0.293 119.639 119.800 0.220 0.000 2.304 39 Q HA 0.609 4.949 4.340 -0.000 0.000 0.260 39 Q C -0.463 175.602 176.000 0.108 0.000 0.965 39 Q CA -0.292 55.596 55.803 0.142 0.000 0.898 39 Q CB 1.336 30.139 28.738 0.108 0.000 1.196 39 Q HN 0.434 nan 8.270 nan 0.000 0.402 40 I N 3.790 124.334 120.570 -0.044 0.000 2.396 40 I HA 0.036 4.206 4.170 -0.000 0.000 0.292 40 I C 0.719 176.800 176.117 -0.060 0.000 0.999 40 I CA -0.431 60.738 61.300 -0.219 0.000 1.310 40 I CB 0.998 38.731 38.000 -0.445 0.000 1.404 40 I HN 0.771 nan 8.210 nan 0.000 0.496 41 L N 3.458 124.636 121.223 -0.074 0.000 2.168 41 L HA 0.203 4.543 4.340 -0.000 0.000 0.203 41 L C 0.357 177.223 176.870 -0.008 0.000 1.078 41 L CA 1.068 55.899 54.840 -0.015 0.000 0.780 41 L CB 0.088 42.142 42.059 -0.009 0.000 0.939 41 L HN 0.651 nan 8.230 nan 0.000 0.451 42 D N -1.565 118.810 120.400 -0.042 0.000 2.706 42 D HA 0.359 4.998 4.640 -0.000 0.000 0.227 42 D C -1.442 174.834 176.300 -0.039 0.000 1.233 42 D CA -0.406 53.587 54.000 -0.012 0.000 0.768 42 D CB 2.125 42.923 40.800 -0.004 0.000 1.490 42 D HN -0.182 nan 8.370 nan 0.000 0.458 43 I N 2.525 123.096 120.570 0.002 0.000 2.382 43 I HA 0.273 4.443 4.170 -0.000 0.000 0.286 43 I C -0.607 175.534 176.117 0.040 0.000 1.002 43 I CA -0.728 60.569 61.300 -0.004 0.000 1.135 43 I CB 1.396 39.398 38.000 0.003 0.000 1.288 43 I HN 0.126 nan 8.210 nan 0.000 0.448 44 L N 8.172 129.444 121.223 0.082 0.000 2.264 44 L HA 0.467 4.807 4.340 -0.000 0.000 0.287 44 L C -0.300 176.663 176.870 0.156 0.000 1.039 44 L CA -0.285 54.623 54.840 0.113 0.000 0.829 44 L CB 1.301 43.425 42.059 0.108 0.000 1.211 44 L HN 0.250 nan 8.230 nan 0.000 0.427 45 V N 2.199 122.172 119.914 0.099 0.000 2.531 45 V HA 0.672 4.791 4.120 -0.000 0.000 0.301 45 V C -0.088 176.050 176.094 0.073 0.000 1.034 45 V CA -0.423 61.928 62.300 0.086 0.000 0.865 45 V CB 1.993 33.852 31.823 0.059 0.000 0.995 45 V HN 0.737 nan 8.190 nan 0.000 0.424 46 S N 3.268 119.016 115.700 0.079 0.000 2.677 46 S HA 0.727 5.197 4.470 -0.000 0.000 0.304 46 S C 0.222 174.848 174.600 0.044 0.000 1.108 46 S CA -0.598 57.638 58.200 0.059 0.000 0.944 46 S CB 2.008 65.250 63.200 0.071 0.000 1.127 46 S HN 0.717 nan 8.310 nan 0.000 0.511 47 R N 0.737 121.256 120.500 0.032 0.000 2.535 47 R HA 0.312 4.652 4.340 -0.000 0.000 0.323 47 R C 0.227 176.540 176.300 0.023 0.000 0.979 47 R CA 0.126 56.239 56.100 0.021 0.000 1.120 47 R CB 0.190 30.495 30.300 0.009 0.000 1.306 47 R HN 0.701 nan 8.270 nan 0.000 0.540 48 S N -0.498 115.220 115.700 0.031 0.000 2.580 48 S HA -0.053 4.417 4.470 -0.000 0.000 0.266 48 S C 1.305 175.925 174.600 0.033 0.000 1.354 48 S CA -0.492 57.726 58.200 0.030 0.000 1.008 48 S CB 0.700 63.920 63.200 0.035 0.000 0.898 48 S HN 0.213 nan 8.310 nan 0.000 0.555 49 L N 0.581 121.821 121.223 0.029 0.000 2.081 49 L HA -0.078 4.262 4.340 -0.000 0.000 0.212 49 L C 2.105 178.999 176.870 0.040 0.000 1.080 49 L CA 1.963 56.820 54.840 0.029 0.000 0.754 49 L CB -0.623 41.450 42.059 0.024 0.000 0.893 49 L HN 0.746 nan 8.230 nan 0.000 0.433 50 K N -1.862 118.568 120.400 0.050 0.000 2.356 50 K HA 0.181 4.501 4.320 -0.000 0.000 0.195 50 K C 1.145 177.802 176.600 0.096 0.000 1.037 50 K CA 0.571 56.898 56.287 0.067 0.000 1.014 50 K CB 0.253 32.791 32.500 0.063 0.000 0.815 50 K HN 0.165 nan 8.250 nan 0.000 0.507 51 M N 0.980 120.635 119.600 0.091 0.000 2.412 51 M HA 0.156 4.636 4.480 -0.000 0.000 0.315 51 M C -0.367 175.981 176.300 0.079 0.000 1.092 51 M CA 0.003 55.376 55.300 0.120 0.000 0.974 51 M CB 0.295 32.979 32.600 0.140 0.000 1.437 51 M HN -0.008 nan 8.290 nan 0.000 0.524 52 R N -0.222 120.309 120.500 0.052 0.000 2.490 52 R HA 0.552 4.892 4.340 -0.000 0.000 0.278 52 R C 0.790 177.097 176.300 0.011 0.000 1.069 52 R CA 0.646 56.762 56.100 0.027 0.000 1.080 52 R CB 0.194 30.505 30.300 0.019 0.000 1.030 52 R HN 0.276 nan 8.270 nan 0.000 0.491 53 G N 1.116 109.913 108.800 -0.004 0.000 2.198 53 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.260 53 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.260 53 G C -0.431 174.425 174.900 -0.073 0.000 1.025 53 G CA 0.448 45.539 45.100 -0.016 0.000 0.769 53 G HN 0.665 nan 8.290 nan 0.000 0.507 54 Q N -0.991 118.747 119.800 -0.103 0.000 2.372 54 Q HA 0.748 5.088 4.340 -0.000 0.000 0.273 54 Q C -0.203 175.631 176.000 -0.276 0.000 1.078 54 Q CA -0.143 55.493 55.803 -0.278 0.000 0.806 54 Q CB 2.368 30.975 28.738 -0.218 0.000 1.332 54 Q HN 0.891 nan 8.270 nan 0.000 0.435 55 A N 1.700 124.217 122.820 -0.504 0.000 2.423 55 A HA 0.882 5.202 4.320 -0.000 0.000 0.304 55 A C -1.602 175.589 177.584 -0.654 0.000 1.104 55 A CA -0.516 51.298 52.037 -0.371 0.000 0.757 55 A CB 1.025 19.872 19.000 -0.255 0.000 1.313 55 A HN 0.639 nan 8.150 nan 0.000 0.423 56 F N 1.297 121.173 119.950 -0.124 0.000 2.676 56 F HA 0.371 4.898 4.527 -0.001 0.000 0.371 56 F C -0.208 175.498 175.800 -0.157 0.000 1.141 56 F CA -0.494 57.449 58.000 -0.095 0.000 1.133 56 F CB 1.961 40.952 39.000 -0.015 0.000 1.376 56 F HN 0.268 nan 8.300 nan 0.000 0.491 57 V N 4.865 124.685 119.914 -0.156 0.000 2.432 57 V HA 0.250 4.369 4.120 -0.000 0.000 0.271 57 V C 0.363 176.299 176.094 -0.263 0.000 1.046 57 V CA -0.361 61.731 62.300 -0.345 0.000 0.945 57 V CB 0.997 32.386 31.823 -0.722 0.000 0.992 57 V HN 0.463 nan 8.190 nan 0.000 0.471 58 I N 6.135 126.559 120.570 -0.243 0.000 2.306 58 I HA 0.371 4.541 4.170 -0.000 0.000 0.288 58 I C -0.276 175.729 176.117 -0.186 0.000 1.036 58 I CA 0.016 61.257 61.300 -0.098 0.000 1.221 58 I CB 0.417 38.401 38.000 -0.025 0.000 1.385 58 I HN 0.388 nan 8.210 nan 0.000 0.472 59 F N 4.974 124.965 119.950 0.069 0.000 2.378 59 F HA 0.298 4.825 4.527 -0.000 0.000 0.325 59 F C 1.514 177.394 175.800 0.132 0.000 1.097 59 F CA -0.363 57.689 58.000 0.087 0.000 1.079 59 F CB 1.012 40.066 39.000 0.089 0.000 1.240 59 F HN 0.377 nan 8.300 nan 0.000 0.519 60 K N -0.164 120.432 120.400 0.326 0.000 2.262 60 K HA 0.050 4.370 4.320 -0.000 0.000 0.200 60 K C -0.293 176.496 176.600 0.315 0.000 1.049 60 K CA 0.837 57.267 56.287 0.238 0.000 0.979 60 K CB 0.312 32.903 32.500 0.151 0.000 0.773 60 K HN 0.435 nan 8.250 nan 0.000 0.474 61 E N 0.724 121.096 120.200 0.287 0.000 2.187 61 E HA 0.071 4.421 4.350 -0.000 0.000 0.268 61 E C 0.802 177.435 176.600 0.056 0.000 0.896 61 E CA -0.287 56.216 56.400 0.173 0.000 0.766 61 E CB 2.144 31.903 29.700 0.099 0.000 1.142 61 E HN -0.173 nan 8.360 nan 0.000 0.408 62 V N 1.859 121.708 119.914 -0.108 0.000 2.407 62 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 62 V C 2.342 178.363 176.094 -0.122 0.000 1.055 62 V CA 2.168 64.344 62.300 -0.206 0.000 1.049 62 V CB -0.467 31.153 31.823 -0.338 0.000 0.662 62 V HN 0.707 nan 8.190 nan 0.000 0.455 63 S N 0.119 115.768 115.700 -0.085 0.000 2.392 63 S HA -0.264 4.206 4.470 -0.000 0.000 0.232 63 S C 2.167 176.706 174.600 -0.102 0.000 1.041 63 S CA 2.345 60.506 58.200 -0.065 0.000 1.026 63 S CB -0.292 62.891 63.200 -0.028 0.000 0.845 63 S HN 0.672 nan 8.310 nan 0.000 0.465 64 S N 1.039 116.644 115.700 -0.157 0.000 2.377 64 S HA 0.186 4.655 4.470 -0.000 0.000 0.223 64 S C 2.250 176.446 174.600 -0.674 0.000 1.030 64 S CA 0.833 58.846 58.200 -0.312 0.000 0.970 64 S CB -0.620 62.411 63.200 -0.281 0.000 0.830 64 S HN 0.713 nan 8.310 nan 0.000 0.473 65 A N 1.419 123.846 122.820 -0.656 0.000 2.019 65 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 65 A C 2.218 179.636 177.584 -0.276 0.000 1.164 65 A CA 1.845 53.554 52.037 -0.546 0.000 0.644 65 A CB -1.070 17.883 19.000 -0.078 0.000 0.805 65 A HN 0.479 nan 8.150 nan 0.000 0.449 66 T N 0.758 115.230 114.554 -0.138 0.000 2.770 66 T HA -0.102 4.248 4.350 -0.000 0.000 0.263 66 T C 1.770 176.363 174.700 -0.177 0.000 1.039 66 T CA 1.333 63.402 62.100 -0.051 0.000 1.142 66 T CB -0.357 68.528 68.868 0.028 0.000 0.868 66 T HN 0.515 nan 8.240 nan 0.000 0.435 67 N N 1.796 120.371 118.700 -0.209 0.000 2.166 67 N HA 0.018 4.758 4.740 -0.000 0.000 0.186 67 N C 2.100 177.274 175.510 -0.560 0.000 1.019 67 N CA 1.216 54.155 53.050 -0.185 0.000 0.856 67 N CB -0.565 37.945 38.487 0.039 0.000 0.993 67 N HN 0.424 nan 8.380 nan 0.000 0.426 68 A N 1.284 123.500 122.820 -1.007 0.000 1.898 68 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 68 A C 2.327 179.559 177.584 -0.587 0.000 1.181 68 A CA 0.831 52.015 52.037 -1.420 0.000 0.620 68 A CB -0.752 17.759 19.000 -0.814 0.000 0.819 68 A HN 0.268 nan 8.150 nan 0.000 0.442 69 L N -0.809 120.173 121.223 -0.402 0.000 2.056 69 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 69 L C 2.742 179.483 176.870 -0.214 0.000 1.078 69 L CA 1.391 56.053 54.840 -0.297 0.000 0.749 69 L CB -0.252 41.548 42.059 -0.431 0.000 0.901 69 L HN 0.322 nan 8.230 nan 0.000 0.433 70 R N -1.043 119.340 120.500 -0.195 0.000 2.081 70 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 70 R C 2.271 178.525 176.300 -0.076 0.000 1.131 70 R CA 1.742 57.778 56.100 -0.106 0.000 0.960 70 R CB -0.309 29.950 30.300 -0.069 0.000 0.856 70 R HN 0.387 nan 8.270 nan 0.000 0.436 71 S N 0.088 115.727 115.700 -0.103 0.000 2.404 71 S HA 0.052 4.521 4.470 -0.000 0.000 0.223 71 S C 1.618 176.199 174.600 -0.032 0.000 1.040 71 S CA 0.728 58.919 58.200 -0.015 0.000 0.957 71 S CB 0.190 63.473 63.200 0.139 0.000 0.826 71 S HN 0.143 nan 8.310 nan 0.000 0.491 72 M N 1.271 120.797 119.600 -0.123 0.000 2.561 72 M HA 0.283 4.763 4.480 -0.000 0.000 0.238 72 M C 0.469 176.783 176.300 0.024 0.000 1.131 72 M CA 0.079 55.313 55.300 -0.110 0.000 1.046 72 M CB -1.351 31.075 32.600 -0.291 0.000 1.532 72 M HN 0.179 nan 8.290 nan 0.000 0.497 73 Q N 1.038 120.841 119.800 0.005 0.000 2.274 73 Q HA 0.372 4.712 4.340 -0.000 0.000 0.280 73 Q C 1.156 177.200 176.000 0.073 0.000 1.047 73 Q CA 1.506 57.325 55.803 0.026 0.000 0.907 73 Q CB 0.136 28.869 28.738 -0.010 0.000 1.171 73 Q HN 0.667 nan 8.270 nan 0.000 0.381 74 G N 3.602 112.452 108.800 0.083 0.000 2.184 74 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.264 74 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.264 74 G C -0.133 174.833 174.900 0.111 0.000 0.975 74 G CA 0.093 45.241 45.100 0.079 0.000 0.642 74 G HN 0.658 nan 8.290 nan 0.000 0.536 75 F N 2.989 122.948 119.950 0.016 0.000 2.506 75 F HA 0.521 5.048 4.527 -0.000 0.000 0.371 75 F C -1.730 174.116 175.800 0.077 0.000 1.078 75 F CA -2.139 55.877 58.000 0.027 0.000 1.195 75 F CB 0.931 39.928 39.000 -0.005 0.000 1.099 75 F HN -0.063 nan 8.300 nan 0.000 0.548 76 P HA 0.008 nan 4.420 nan 0.000 0.269 76 P C -1.224 175.900 177.300 -0.293 0.000 1.263 76 P CA 0.437 63.329 63.100 -0.347 0.000 0.813 76 P CB -0.132 31.350 31.700 -0.365 0.000 0.868 77 F N 5.465 125.367 119.950 -0.080 0.000 2.434 77 F HA 0.350 4.877 4.527 0.000 0.000 0.355 77 F C -0.461 175.411 175.800 0.120 0.000 1.115 77 F CA -0.849 57.189 58.000 0.062 0.000 1.010 77 F CB 0.434 39.597 39.000 0.271 0.000 1.234 77 F HN 0.240 nan 8.300 nan 0.000 0.439 78 Y N 5.070 125.157 120.300 -0.356 0.000 3.178 78 Y HA -0.261 4.289 4.550 0.001 0.000 0.200 78 Y C 0.726 176.545 175.900 -0.135 0.000 1.427 78 Y CA 0.960 58.885 58.100 -0.291 0.000 1.250 78 Y CB -2.075 36.164 38.460 -0.367 0.000 1.421 78 Y HN 0.799 nan 8.280 nan 0.000 0.506 79 D N -2.274 118.121 120.400 -0.009 0.000 2.978 79 D HA -0.225 4.414 4.640 -0.000 0.000 0.205 79 D C 0.061 176.363 176.300 0.004 0.000 1.093 79 D CA 1.808 55.801 54.000 -0.011 0.000 1.006 79 D CB -0.455 40.347 40.800 0.004 0.000 1.116 79 D HN 0.593 nan 8.370 nan 0.000 0.419 80 K N 0.273 120.696 120.400 0.039 0.000 2.471 80 K HA 0.365 4.685 4.320 -0.000 0.000 0.252 80 K C -2.713 173.938 176.600 0.085 0.000 0.938 80 K CA -1.866 54.455 56.287 0.057 0.000 0.796 80 K CB 2.746 35.292 32.500 0.077 0.000 1.161 80 K HN -0.129 nan 8.250 nan 0.000 0.425 81 P HA 0.020 nan 4.420 nan 0.000 0.268 81 P C -0.535 176.829 177.300 0.107 0.000 1.205 81 P CA 0.114 63.251 63.100 0.060 0.000 0.771 81 P CB 0.629 32.346 31.700 0.028 0.000 0.858 82 M N 2.581 122.269 119.600 0.148 0.000 2.250 82 M HA 0.272 4.752 4.480 -0.000 0.000 0.344 82 M C 0.944 177.286 176.300 0.070 0.000 1.150 82 M CA 0.153 55.531 55.300 0.129 0.000 1.147 82 M CB 0.895 33.593 32.600 0.163 0.000 1.498 82 M HN 0.207 nan 8.290 nan 0.000 0.461 83 R N 3.245 123.763 120.500 0.030 0.000 2.388 83 R HA 0.587 4.926 4.340 -0.000 0.000 0.314 83 R C -1.732 174.557 176.300 -0.018 0.000 0.959 83 R CA -0.316 55.793 56.100 0.015 0.000 0.851 83 R CB 0.760 31.076 30.300 0.026 0.000 1.168 83 R HN 0.701 nan 8.270 nan 0.000 0.472 84 I N 3.546 124.102 120.570 -0.023 0.000 2.404 84 I HA 0.341 4.511 4.170 -0.000 0.000 0.293 84 I C 0.017 176.093 176.117 -0.068 0.000 0.992 84 I CA -0.653 60.608 61.300 -0.063 0.000 1.149 84 I CB 2.088 40.036 38.000 -0.086 0.000 1.315 84 I HN 0.476 nan 8.210 nan 0.000 0.446 85 Q N 3.501 123.284 119.800 -0.029 0.000 2.633 85 Q HA 0.516 4.856 4.340 -0.000 0.000 0.292 85 Q C -1.579 174.354 176.000 -0.111 0.000 1.089 85 Q CA -0.963 54.808 55.803 -0.053 0.000 0.811 85 Q CB 2.296 31.084 28.738 0.085 0.000 1.472 85 Q HN 0.367 nan 8.270 nan 0.000 0.464 86 Y N 0.209 120.547 120.300 0.063 0.000 2.316 86 Y HA 0.441 4.991 4.550 0.000 0.000 0.324 86 Y C 0.354 176.318 175.900 0.106 0.000 1.267 86 Y CA -0.608 57.534 58.100 0.071 0.000 1.311 86 Y CB 0.784 39.263 38.460 0.033 0.000 1.267 86 Y HN 0.603 nan 8.280 nan 0.000 0.516 87 A N 1.661 124.677 122.820 0.327 0.000 2.477 87 A HA 0.443 4.763 4.320 -0.000 0.000 0.246 87 A C 1.436 179.122 177.584 0.170 0.000 1.078 87 A CA 0.013 52.220 52.037 0.284 0.000 0.770 87 A CB 0.034 19.233 19.000 0.332 0.000 1.011 87 A HN 0.983 nan 8.150 nan 0.000 0.494 88 K N 1.310 121.770 120.400 0.100 0.000 2.103 88 K HA 0.039 4.359 4.320 -0.000 0.000 0.207 88 K C 1.026 177.651 176.600 0.042 0.000 1.048 88 K CA 2.241 58.555 56.287 0.044 0.000 0.930 88 K CB -1.043 31.457 32.500 0.001 0.000 0.716 88 K HN 1.458 nan 8.250 nan 0.000 0.444 89 T N -2.305 112.278 114.554 0.048 0.000 2.901 89 T HA 0.488 4.838 4.350 -0.000 0.000 0.293 89 T C -1.237 173.494 174.700 0.051 0.000 1.084 89 T CA -0.884 61.236 62.100 0.034 0.000 1.008 89 T CB 1.654 70.527 68.868 0.007 0.000 1.170 89 T HN 0.184 nan 8.240 nan 0.000 0.509 90 D N 1.518 121.945 120.400 0.044 0.000 2.362 90 D HA 0.354 4.994 4.640 -0.000 0.000 0.242 90 D C 0.297 176.605 176.300 0.012 0.000 1.132 90 D CA 0.033 54.066 54.000 0.055 0.000 0.907 90 D CB 1.084 41.915 40.800 0.051 0.000 1.195 90 D HN 0.519 nan 8.370 nan 0.000 0.429 91 S N 0.753 116.458 115.700 0.009 0.000 2.632 91 S HA 0.034 4.504 4.470 -0.000 0.000 0.267 91 S C 0.866 175.441 174.600 -0.041 0.000 1.276 91 S CA -0.738 57.440 58.200 -0.036 0.000 0.998 91 S CB 0.996 64.178 63.200 -0.030 0.000 0.953 91 S HN 0.333 nan 8.310 nan 0.000 0.547 92 D N 1.131 121.500 120.400 -0.053 0.000 2.123 92 D HA -0.109 4.530 4.640 -0.000 0.000 0.196 92 D C 1.610 177.884 176.300 -0.042 0.000 0.992 92 D CA 0.952 54.925 54.000 -0.045 0.000 0.833 92 D CB -0.183 40.590 40.800 -0.046 0.000 0.954 92 D HN 0.494 nan 8.370 nan 0.000 0.455 93 I N 0.111 120.656 120.570 -0.042 0.000 2.493 93 I HA -0.204 3.966 4.170 -0.000 0.000 0.254 93 I C 1.550 177.632 176.117 -0.059 0.000 1.160 93 I CA 0.733 62.008 61.300 -0.041 0.000 1.445 93 I CB 0.229 38.210 38.000 -0.031 0.000 1.086 93 I HN -0.056 nan 8.210 nan 0.000 0.433 94 I N 0.813 121.339 120.570 -0.074 0.000 2.296 94 I HA -0.108 4.062 4.170 -0.000 0.000 0.242 94 I C 2.795 178.844 176.117 -0.114 0.000 1.087 94 I CA 1.448 62.665 61.300 -0.138 0.000 1.393 94 I CB -1.797 36.098 38.000 -0.174 0.000 1.093 94 I HN 0.199 nan 8.210 nan 0.000 0.421 95 A N 1.074 123.854 122.820 -0.068 0.000 1.908 95 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 95 A C 1.785 179.345 177.584 -0.041 0.000 1.181 95 A CA 2.079 54.089 52.037 -0.045 0.000 0.627 95 A CB -0.819 18.164 19.000 -0.030 0.000 0.818 95 A HN 0.423 nan 8.150 nan 0.000 0.445 96 K N 0.000 120.376 120.400 -0.040 0.000 2.780 96 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 96 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 96 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 96 K HN 0.000 nan 8.250 nan 0.000 0.543