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 1tk4_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLEFGKMIL EETGXKLAIP SYSSYGcYcG WGGKGTPKDA TDRccFVHDc DATA SEQUENCE cYGNLPXXDX cXXXXXNPKS DRYKYKRVNG AIVcEKXGTS cENRIcEcDK DATA SEQUENCE AAAIcFRQNL NTYSKKYMLY PDXFLcKGEL KXc 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.698 174.600 0.164 0.000 1.055 1 S CA 0.000 58.223 58.200 0.039 0.000 1.107 1 S CB 0.000 63.188 63.200 -0.019 0.000 0.593 2 L N 1.374 122.713 121.223 0.192 0.000 2.042 2 L HA 0.153 4.493 4.340 0.000 0.000 0.210 2 L C 2.105 179.122 176.870 0.245 0.000 1.076 2 L CA 1.732 56.746 54.840 0.291 0.000 0.749 2 L CB -1.047 41.156 42.059 0.240 0.000 0.893 2 L HN 0.823 nan 8.230 nan 0.000 0.432 3 L N -0.953 120.358 121.223 0.147 0.000 2.056 3 L HA -0.211 4.130 4.340 0.000 0.000 0.207 3 L C 2.499 179.438 176.870 0.114 0.000 1.078 3 L CA 1.411 56.316 54.840 0.108 0.000 0.749 3 L CB -0.467 41.632 42.059 0.066 0.000 0.901 3 L HN 0.343 nan 8.230 nan 0.000 0.433 4 E N -0.518 119.741 120.200 0.098 0.000 2.077 4 E HA -0.250 4.100 4.350 0.000 0.000 0.193 4 E C 2.003 178.762 176.600 0.265 0.000 0.989 4 E CA 1.204 57.666 56.400 0.104 0.000 0.800 4 E CB -0.142 29.479 29.700 -0.131 0.000 0.746 4 E HN 0.300 nan 8.360 nan 0.000 0.452 5 F N 1.284 121.321 119.950 0.144 0.000 2.126 5 F HA -0.095 4.433 4.527 0.000 0.000 0.299 5 F C 2.122 177.987 175.800 0.109 0.000 1.096 5 F CA 1.741 59.840 58.000 0.164 0.000 1.255 5 F CB -0.870 38.254 39.000 0.208 0.000 0.997 5 F HN -0.038 nan 8.300 nan 0.000 0.479 6 G N -0.110 108.724 108.800 0.057 0.000 2.422 6 G HA2 -0.328 3.632 3.960 0.000 0.000 0.218 6 G HA3 -0.328 3.632 3.960 0.000 0.000 0.218 6 G C 1.796 176.685 174.900 -0.019 0.000 1.146 6 G CA 0.890 45.949 45.100 -0.068 0.000 0.769 6 G HN 0.433 nan 8.290 nan 0.000 0.547 7 K N -0.294 120.143 120.400 0.062 0.000 2.057 7 K HA 0.058 4.378 4.320 0.000 0.000 0.206 7 K C 2.416 179.080 176.600 0.107 0.000 1.050 7 K CA 1.095 57.432 56.287 0.084 0.000 0.935 7 K CB -0.256 32.311 32.500 0.112 0.000 0.715 7 K HN 0.319 nan 8.250 nan 0.000 0.439 8 M N 0.847 120.537 119.600 0.149 0.000 2.108 8 M HA -0.173 4.307 4.480 0.000 0.000 0.261 8 M C 1.863 178.177 176.300 0.023 0.000 1.066 8 M CA 1.591 56.967 55.300 0.127 0.000 1.107 8 M CB -0.098 32.569 32.600 0.111 0.000 1.356 8 M HN 0.205 nan 8.290 nan 0.000 0.406 9 I N 0.143 120.663 120.570 -0.084 0.000 2.179 9 I HA -0.319 3.852 4.170 0.000 0.000 0.242 9 I C 2.322 178.401 176.117 -0.063 0.000 1.088 9 I CA 0.947 62.158 61.300 -0.149 0.000 1.357 9 I CB -0.511 37.274 38.000 -0.360 0.000 1.051 9 I HN 0.369 nan 8.210 nan 0.000 0.409 10 L N 0.898 122.102 121.223 -0.032 0.000 2.046 10 L HA -0.209 4.132 4.340 0.000 0.000 0.208 10 L C 2.339 179.218 176.870 0.014 0.000 1.077 10 L CA 1.890 56.729 54.840 -0.003 0.000 0.747 10 L CB -0.654 41.409 42.059 0.006 0.000 0.896 10 L HN 0.190 nan 8.230 nan 0.000 0.432 11 E N -0.714 119.508 120.200 0.037 0.000 2.085 11 E HA -0.295 4.055 4.350 0.000 0.000 0.194 11 E C 2.070 178.694 176.600 0.040 0.000 0.994 11 E CA 1.511 57.942 56.400 0.052 0.000 0.801 11 E CB -0.037 29.721 29.700 0.098 0.000 0.743 11 E HN 0.531 nan 8.360 nan 0.000 0.453 12 E N -0.355 119.864 120.200 0.032 0.000 2.072 12 E HA -0.111 4.240 4.350 0.000 0.000 0.190 12 E C 2.004 178.616 176.600 0.020 0.000 0.982 12 E CA 1.864 58.279 56.400 0.026 0.000 0.803 12 E CB 0.111 29.822 29.700 0.018 0.000 0.755 12 E HN 0.311 nan 8.360 nan 0.000 0.453 13 T N -3.655 110.906 114.554 0.012 0.000 2.990 13 T HA 0.444 4.795 4.350 0.000 0.000 0.249 13 T C 0.988 175.682 174.700 -0.010 0.000 1.039 13 T CA 0.343 62.450 62.100 0.011 0.000 1.036 13 T CB 0.275 69.160 68.868 0.029 0.000 0.994 13 T HN 0.358 nan 8.240 nan 0.000 0.489 17 L N 2.441 123.647 121.223 -0.029 0.000 2.455 17 L HA 0.092 4.432 4.340 0.000 0.000 0.272 17 L C 1.624 178.508 176.870 0.024 0.000 1.174 17 L CA 0.142 54.980 54.840 -0.004 0.000 0.869 17 L CB 0.823 42.878 42.059 -0.007 0.000 1.130 17 L HN 0.977 nan 8.230 nan 0.000 0.474 18 A N 5.441 128.280 122.820 0.031 0.000 1.908 18 A HA -0.045 4.275 4.320 0.000 0.000 0.218 18 A C 1.009 178.636 177.584 0.072 0.000 1.181 18 A CA 1.107 53.178 52.037 0.055 0.000 0.627 18 A CB -0.404 18.567 19.000 -0.049 0.000 0.818 18 A HN 0.624 nan 8.150 nan 0.000 0.445 19 I N 0.634 121.235 120.570 0.052 0.000 2.312 19 I HA 0.226 4.396 4.170 0.000 0.000 0.290 19 I C -1.728 174.406 176.117 0.028 0.000 1.008 19 I CA -1.557 59.776 61.300 0.054 0.000 1.226 19 I CB 1.792 39.828 38.000 0.060 0.000 1.371 19 I HN 0.147 nan 8.210 nan 0.000 0.468 20 P HA 0.182 nan 4.420 nan 0.000 0.274 20 P C 0.834 178.146 177.300 0.021 0.000 1.352 20 P CA 0.069 63.188 63.100 0.033 0.000 0.947 20 P CB 0.753 32.469 31.700 0.027 0.000 1.437 21 S N -0.637 115.032 115.700 -0.052 0.000 2.428 21 S HA -0.028 4.442 4.470 0.000 0.000 0.230 21 S C 0.656 175.040 174.600 -0.361 0.000 1.014 21 S CA 1.007 59.081 58.200 -0.210 0.000 0.957 21 S CB -0.509 62.401 63.200 -0.483 0.000 0.784 21 S HN 0.269 nan 8.310 nan 0.000 0.499 22 Y N -0.019 120.263 120.300 -0.030 0.000 2.672 22 Y HA 0.248 4.797 4.550 -0.001 0.000 0.252 22 Y C 1.890 177.817 175.900 0.044 0.000 1.132 22 Y CA -0.282 57.755 58.100 -0.105 0.000 1.228 22 Y CB 0.150 38.356 38.460 -0.424 0.000 1.310 22 Y HN 0.231 nan 8.280 nan 0.000 0.549 23 S N -1.202 114.617 115.700 0.198 0.000 2.503 23 S HA 0.018 4.488 4.470 0.000 0.000 0.217 23 S C 1.150 175.886 174.600 0.228 0.000 0.999 23 S CA 0.571 58.897 58.200 0.211 0.000 0.914 23 S CB -0.113 63.183 63.200 0.161 0.000 0.782 23 S HN 0.218 nan 8.310 nan 0.000 0.520 24 S N -0.550 115.278 115.700 0.214 0.000 3.025 24 S HA 0.333 4.803 4.470 0.000 0.000 0.251 24 S C -0.701 174.028 174.600 0.216 0.000 0.954 24 S CA -0.745 57.570 58.200 0.191 0.000 1.092 24 S CB -0.684 62.583 63.200 0.112 0.000 1.079 24 S HN 0.408 nan 8.310 nan 0.000 0.543 25 Y N 2.800 123.166 120.300 0.110 0.000 2.327 25 Y HA 0.551 5.101 4.550 0.001 0.000 0.336 25 Y C 1.065 176.991 175.900 0.044 0.000 1.035 25 Y CA 1.127 59.260 58.100 0.055 0.000 1.165 25 Y CB 0.521 38.980 38.460 -0.003 0.000 1.181 25 Y HN 0.697 nan 8.280 nan 0.000 0.494 26 G N 3.274 111.937 108.800 -0.228 0.000 2.574 26 G HA2 -0.335 3.626 3.960 0.000 0.000 0.282 26 G HA3 -0.335 3.626 3.960 0.000 0.000 0.282 26 G C 0.756 175.638 174.900 -0.029 0.000 1.257 26 G CA 0.024 44.907 45.100 -0.362 0.000 0.956 26 G HN 0.850 nan 8.290 nan 0.000 0.560 27 c N -1.356 117.215 118.600 -0.049 0.000 2.634 27 c HA 0.414 4.984 4.570 0.000 0.000 0.268 27 c C 1.917 175.808 174.090 -0.332 0.000 1.322 27 c CA 1.358 57.605 56.329 -0.135 0.000 1.737 27 c CB -1.022 41.354 42.510 -0.224 0.000 1.976 27 c HN 0.492 nan 8.230 nan 0.000 0.547 28 Y N -1.648 118.774 120.300 0.204 0.000 2.432 28 Y HA 0.260 4.810 4.550 -0.000 0.000 0.252 28 Y C 1.189 177.245 175.900 0.260 0.000 1.097 28 Y CA -0.350 57.890 58.100 0.233 0.000 1.250 28 Y CB -0.029 38.588 38.460 0.263 0.000 1.245 28 Y HN 0.089 nan 8.280 nan 0.000 0.522 29 c N 1.750 120.590 118.600 0.400 0.000 2.349 29 c HA 0.569 5.139 4.570 0.000 0.000 0.348 29 c C 1.597 175.905 174.090 0.363 0.000 1.223 29 c CA 0.416 56.985 56.329 0.400 0.000 1.746 29 c CB -0.513 42.247 42.510 0.417 0.000 2.360 29 c HN 0.925 nan 8.230 nan 0.000 0.533 30 G N 2.373 111.392 108.800 0.365 0.000 2.258 30 G HA2 -0.268 3.692 3.960 0.000 0.000 0.233 30 G HA3 -0.268 3.692 3.960 0.000 0.000 0.233 30 G C -0.069 175.110 174.900 0.465 0.000 1.006 30 G CA 0.295 45.622 45.100 0.379 0.000 0.620 30 G HN 0.675 nan 8.290 nan 0.000 0.511 31 W N 1.593 122.984 121.300 0.153 0.000 0.665 31 W HA 0.545 5.204 4.660 -0.001 0.000 0.285 31 W C 0.871 177.433 176.519 0.070 0.000 0.823 31 W CA -0.465 56.945 57.345 0.108 0.000 1.519 31 W CB 0.251 29.762 29.460 0.085 0.000 1.134 31 W HN 0.567 nan 8.180 nan 0.000 0.476 32 G N 0.293 109.195 108.800 0.169 0.000 2.544 32 G HA2 0.441 4.401 3.960 0.000 0.000 0.242 32 G HA3 0.441 4.401 3.960 0.000 0.000 0.242 32 G C 0.674 175.605 174.900 0.053 0.000 1.247 32 G CA 0.676 45.841 45.100 0.108 0.000 0.840 32 G HN 0.485 nan 8.290 nan 0.000 0.578 33 G N 0.340 109.118 108.800 -0.038 0.000 4.167 33 G HA2 0.221 4.181 3.960 0.000 0.000 0.201 33 G HA3 0.221 4.181 3.960 0.000 0.000 0.201 33 G C 0.235 175.223 174.900 0.146 0.000 1.186 33 G CA 0.361 45.509 45.100 0.080 0.000 0.979 33 G HN 0.929 nan 8.290 nan 0.000 0.460 34 K N -0.523 119.851 120.400 -0.044 0.000 2.509 34 K HA 0.745 5.065 4.320 0.000 0.000 0.266 34 K C -0.028 176.569 176.600 -0.005 0.000 0.987 34 K CA -0.538 55.799 56.287 0.083 0.000 0.868 34 K CB 2.498 35.040 32.500 0.070 0.000 1.421 34 K HN 1.581 nan 8.250 nan 0.000 0.444 35 G N 0.140 109.031 108.800 0.151 0.000 2.612 35 G HA2 -0.072 3.888 3.960 0.000 0.000 0.686 35 G HA3 -0.072 3.888 3.960 0.000 0.000 0.686 35 G C -1.077 173.963 174.900 0.234 0.000 1.274 35 G CA -0.783 44.393 45.100 0.128 0.000 0.849 35 G HN 0.595 nan 8.290 nan 0.000 0.595 36 T N 3.563 118.183 114.554 0.110 0.000 2.761 36 T HA 0.534 4.884 4.350 0.000 0.000 0.296 36 T C -1.901 172.836 174.700 0.060 0.000 0.934 36 T CA -0.300 61.827 62.100 0.044 0.000 1.091 36 T CB 1.174 70.032 68.868 -0.017 0.000 0.896 36 T HN 0.502 nan 8.240 nan 0.000 0.515 37 P HA 0.073 nan 4.420 nan 0.000 0.265 37 P C 0.734 177.964 177.300 -0.117 0.000 1.187 37 P CA -0.281 62.853 63.100 0.058 0.000 0.766 37 P CB 0.607 32.282 31.700 -0.042 0.000 0.820 38 K N 1.656 121.890 120.400 -0.278 0.000 2.228 38 K HA 0.001 4.321 4.320 0.000 0.000 0.202 38 K C 0.661 177.030 176.600 -0.386 0.000 1.051 38 K CA 1.353 57.309 56.287 -0.552 0.000 0.960 38 K CB -0.409 31.255 32.500 -1.392 0.000 0.743 38 K HN 0.698 nan 8.250 nan 0.000 0.458 39 D N -3.321 116.953 120.400 -0.209 0.000 2.865 39 D HA 0.194 4.834 4.640 0.000 0.000 0.343 39 D C 0.442 176.757 176.300 0.025 0.000 1.372 39 D CA -0.036 53.935 54.000 -0.048 0.000 0.862 39 D CB 0.058 40.882 40.800 0.041 0.000 1.425 39 D HN -0.172 nan 8.370 nan 0.000 0.501 40 A N -0.297 122.562 122.820 0.065 0.000 1.930 40 A HA -0.037 4.283 4.320 0.000 0.000 0.217 40 A C 1.943 179.603 177.584 0.126 0.000 1.175 40 A CA 2.485 54.567 52.037 0.075 0.000 0.627 40 A CB -1.236 17.808 19.000 0.075 0.000 0.815 40 A HN 0.602 nan 8.150 nan 0.000 0.443 41 T N -0.125 114.529 114.554 0.167 0.000 2.684 41 T HA -0.157 4.193 4.350 0.000 0.000 0.267 41 T C 1.735 176.588 174.700 0.256 0.000 1.036 41 T CA 1.722 63.951 62.100 0.216 0.000 1.148 41 T CB -0.397 68.484 68.868 0.022 0.000 0.863 41 T HN 0.542 nan 8.240 nan 0.000 0.436 42 D N 0.671 121.219 120.400 0.246 0.000 2.144 42 D HA -0.045 4.595 4.640 0.000 0.000 0.199 42 D C 2.348 178.792 176.300 0.239 0.000 0.984 42 D CA 0.897 55.068 54.000 0.286 0.000 0.834 42 D CB -0.067 40.835 40.800 0.170 0.000 0.955 42 D HN 0.272 nan 8.370 nan 0.000 0.465 43 R N -0.505 120.074 120.500 0.132 0.000 2.120 43 R HA -0.071 4.270 4.340 0.000 0.000 0.234 43 R C 2.570 178.943 176.300 0.121 0.000 1.123 43 R CA 1.048 57.197 56.100 0.081 0.000 0.975 43 R CB -0.501 29.799 30.300 -0.001 0.000 0.866 43 R HN 0.303 nan 8.270 nan 0.000 0.446 44 c N -0.137 118.535 118.600 0.121 0.000 2.413 44 c HA -0.177 4.394 4.570 0.000 0.000 0.276 44 c C 2.911 177.034 174.090 0.056 0.000 1.248 44 c CA 0.341 56.683 56.329 0.022 0.000 1.742 44 c CB -0.926 41.541 42.510 -0.071 0.000 2.017 44 c HN 0.611 nan 8.230 nan 0.000 0.481 45 c N -0.214 118.527 118.600 0.235 0.000 2.440 45 c HA -0.087 4.483 4.570 0.000 0.000 0.278 45 c C 2.418 176.632 174.090 0.207 0.000 1.295 45 c CA 0.768 57.270 56.329 0.289 0.000 1.738 45 c CB -1.655 41.115 42.510 0.434 0.000 1.987 45 c HN 0.671 nan 8.230 nan 0.000 0.492 46 F N 1.837 121.780 119.950 -0.012 0.000 2.069 46 F HA -0.184 4.343 4.527 0.000 0.000 0.298 46 F C 2.254 177.943 175.800 -0.186 0.000 1.113 46 F CA 2.003 59.820 58.000 -0.305 0.000 1.214 46 F CB -0.475 38.182 39.000 -0.571 0.000 0.978 46 F HN 0.028 nan 8.300 nan 0.000 0.474 47 V N 0.338 120.264 119.914 0.019 0.000 2.407 47 V HA -0.334 3.786 4.120 0.000 0.000 0.248 47 V C 2.547 178.538 176.094 -0.172 0.000 1.055 47 V CA 2.303 64.560 62.300 -0.072 0.000 1.049 47 V CB -1.093 30.736 31.823 0.010 0.000 0.662 47 V HN 0.544 nan 8.190 nan 0.000 0.455 48 H N 0.178 119.097 119.070 -0.253 0.000 2.353 48 H HA -0.175 4.381 4.556 0.001 0.000 0.300 48 H C 2.089 177.139 175.328 -0.463 0.000 1.090 48 H CA 1.926 57.740 56.048 -0.389 0.000 1.327 48 H CB 0.100 29.635 29.762 -0.379 0.000 1.383 48 H HN 0.419 nan 8.280 nan 0.000 0.508 49 D N 0.150 120.347 120.400 -0.337 0.000 2.117 49 D HA -0.137 4.503 4.640 0.000 0.000 0.197 49 D C 2.547 178.649 176.300 -0.330 0.000 0.987 49 D CA 1.131 54.942 54.000 -0.316 0.000 0.829 49 D CB -0.780 39.916 40.800 -0.173 0.000 0.961 49 D HN 0.375 nan 8.370 nan 0.000 0.460 50 c N 0.324 118.674 118.600 -0.417 0.000 2.413 50 c HA -0.147 4.424 4.570 0.000 0.000 0.276 50 c C 3.045 177.003 174.090 -0.221 0.000 1.248 50 c CA 0.117 56.247 56.329 -0.332 0.000 1.742 50 c CB -1.028 41.264 42.510 -0.363 0.000 2.017 50 c HN 0.487 nan 8.230 nan 0.000 0.481 51 c N -0.200 118.249 118.600 -0.252 0.000 2.432 51 c HA -0.121 4.449 4.570 0.000 0.000 0.277 51 c C 2.679 176.714 174.090 -0.092 0.000 1.249 51 c CA 0.969 57.184 56.329 -0.191 0.000 1.725 51 c CB -1.471 40.890 42.510 -0.249 0.000 2.028 51 c HN 0.648 nan 8.230 nan 0.000 0.477 52 Y N 1.180 121.272 120.300 -0.348 0.000 2.224 52 Y HA 0.034 4.584 4.550 -0.001 0.000 0.289 52 Y C 2.717 178.499 175.900 -0.198 0.000 1.146 52 Y CA 1.282 59.210 58.100 -0.288 0.000 1.182 52 Y CB -1.562 36.703 38.460 -0.325 0.000 0.983 52 Y HN 0.436 nan 8.280 nan 0.000 0.524 53 G N -0.449 108.332 108.800 -0.030 0.000 2.470 53 G HA2 -0.317 3.643 3.960 0.000 0.000 0.220 53 G HA3 -0.317 3.643 3.960 0.000 0.000 0.220 53 G C 1.523 176.385 174.900 -0.063 0.000 1.121 53 G CA 0.950 46.013 45.100 -0.061 0.000 0.766 53 G HN 0.392 nan 8.290 nan 0.000 0.553 54 N N -0.103 118.557 118.700 -0.066 0.000 2.521 54 N HA 0.061 4.801 4.740 0.000 0.000 0.188 54 N C 0.769 176.244 175.510 -0.058 0.000 1.146 54 N CA 0.168 53.182 53.050 -0.061 0.000 0.893 54 N CB -0.139 38.309 38.487 -0.065 0.000 0.975 54 N HN 0.229 nan 8.380 nan 0.000 0.451 55 L N 1.220 122.404 121.223 -0.064 0.000 2.784 55 L HA 0.458 4.798 4.340 0.000 0.000 0.241 55 L C -2.199 174.622 176.870 -0.081 0.000 1.352 55 L CA -1.698 53.096 54.840 -0.077 0.000 0.911 55 L CB 0.693 42.691 42.059 -0.102 0.000 1.227 55 L HN -0.037 nan 8.230 nan 0.000 0.501 68 P HA -0.091 nan 4.420 nan 0.000 0.223 68 P C 1.086 178.267 177.300 -0.199 0.000 1.151 68 P CA 0.901 63.736 63.100 -0.441 0.000 0.787 68 P CB 0.628 31.537 31.700 -1.318 0.000 0.788 69 K N 0.282 120.614 120.400 -0.112 0.000 2.097 69 K HA -0.042 4.278 4.320 0.000 0.000 0.205 69 K C 2.180 178.794 176.600 0.024 0.000 1.050 69 K CA 1.975 58.272 56.287 0.016 0.000 0.938 69 K CB -0.183 32.334 32.500 0.029 0.000 0.718 69 K HN 0.288 nan 8.250 nan 0.000 0.442 70 S N -0.362 115.332 115.700 -0.010 0.000 2.539 70 S HA 0.002 4.472 4.470 0.000 0.000 0.226 70 S C 0.489 175.081 174.600 -0.013 0.000 1.054 70 S CA -0.357 57.842 58.200 -0.003 0.000 0.910 70 S CB 0.129 63.326 63.200 -0.005 0.000 0.818 70 S HN 0.043 nan 8.310 nan 0.000 0.490 71 D N 2.611 122.999 120.400 -0.020 0.000 2.383 71 D HA 0.225 4.865 4.640 0.000 0.000 0.252 71 D C -0.297 176.000 176.300 -0.006 0.000 1.166 71 D CA 0.094 54.089 54.000 -0.009 0.000 0.879 71 D CB 0.622 41.416 40.800 -0.009 0.000 1.164 71 D HN 0.259 nan 8.370 nan 0.000 0.462 72 R N 3.021 123.503 120.500 -0.029 0.000 2.349 72 R HA 0.353 4.693 4.340 0.000 0.000 0.299 72 R C -0.523 175.758 176.300 -0.032 0.000 1.027 72 R CA -0.729 55.303 56.100 -0.113 0.000 0.958 72 R CB 1.005 31.249 30.300 -0.092 0.000 1.047 72 R HN 0.471 nan 8.270 nan 0.000 0.468 73 Y N -0.806 119.535 120.300 0.069 0.000 2.598 73 Y HA 0.596 5.149 4.550 0.004 0.000 0.340 73 Y C -0.610 175.362 175.900 0.120 0.000 1.038 73 Y CA -1.514 56.633 58.100 0.079 0.000 1.100 73 Y CB 0.975 39.480 38.460 0.076 0.000 1.281 73 Y HN 0.067 nan 8.280 nan 0.000 0.488 74 K N 1.723 122.323 120.400 0.333 0.000 2.207 74 K HA 0.405 4.726 4.320 0.000 0.000 0.255 74 K C -1.473 175.358 176.600 0.384 0.000 0.941 74 K CA -0.659 55.773 56.287 0.241 0.000 0.825 74 K CB 1.950 34.511 32.500 0.102 0.000 1.119 74 K HN 0.977 nan 8.250 nan 0.000 0.430 75 Y N -1.154 119.254 120.300 0.179 0.000 2.625 75 Y HA 0.611 5.163 4.550 0.003 0.000 0.338 75 Y C -0.778 175.175 175.900 0.087 0.000 1.123 75 Y CA -1.250 56.931 58.100 0.135 0.000 1.046 75 Y CB 1.507 40.069 38.460 0.169 0.000 1.299 75 Y HN 0.535 nan 8.280 nan 0.000 0.464 76 K N 0.881 121.356 120.400 0.126 0.000 2.409 76 K HA 0.707 5.027 4.320 0.000 0.000 0.252 76 K C -1.238 175.448 176.600 0.143 0.000 1.036 76 K CA -1.346 54.955 56.287 0.023 0.000 0.871 76 K CB 2.092 34.602 32.500 0.016 0.000 1.374 76 K HN 0.612 nan 8.250 nan 0.000 0.459 77 R N 0.897 121.445 120.500 0.080 0.000 2.445 77 R HA 0.403 4.743 4.340 0.000 0.000 0.308 77 R C -1.122 175.212 176.300 0.056 0.000 0.961 77 R CA -0.895 55.261 56.100 0.093 0.000 0.862 77 R CB 1.794 32.141 30.300 0.078 0.000 1.144 77 R HN 0.462 nan 8.270 nan 0.000 0.447 78 V N 3.854 123.800 119.914 0.053 0.000 2.284 78 V HA 0.129 4.249 4.120 0.000 0.000 0.274 78 V C -0.148 175.964 176.094 0.031 0.000 1.023 78 V CA -1.000 61.321 62.300 0.035 0.000 0.808 78 V CB 0.666 32.507 31.823 0.031 0.000 1.035 78 V HN 0.827 nan 8.190 nan 0.000 0.445 79 N N 4.561 123.277 118.700 0.027 0.000 2.650 79 N HA -0.216 4.524 4.740 0.000 0.000 0.272 79 N C 1.262 176.788 175.510 0.027 0.000 1.058 79 N CA 1.341 54.405 53.050 0.023 0.000 0.765 79 N CB -0.735 37.763 38.487 0.018 0.000 0.902 79 N HN 1.276 nan 8.380 nan 0.000 0.551 80 G N -1.420 107.401 108.800 0.035 0.000 2.458 80 G HA2 -0.282 3.678 3.960 0.000 0.000 0.237 80 G HA3 -0.282 3.678 3.960 0.000 0.000 0.237 80 G C 0.403 175.331 174.900 0.046 0.000 1.113 80 G CA 0.435 45.558 45.100 0.039 0.000 0.655 80 G HN 1.204 nan 8.290 nan 0.000 0.513 81 A N 0.651 123.495 122.820 0.041 0.000 2.401 81 A HA 0.661 4.982 4.320 0.000 0.000 0.259 81 A C 0.496 178.119 177.584 0.066 0.000 1.103 81 A CA -0.055 52.005 52.037 0.039 0.000 0.789 81 A CB 0.176 19.193 19.000 0.027 0.000 1.035 81 A HN 0.796 nan 8.150 nan 0.000 0.491 82 I N 2.488 123.093 120.570 0.058 0.000 2.416 82 I HA 0.220 4.390 4.170 0.000 0.000 0.288 82 I C -0.551 175.608 176.117 0.071 0.000 1.051 82 I CA -0.040 61.314 61.300 0.090 0.000 1.375 82 I CB 1.173 39.166 38.000 -0.012 0.000 1.407 82 I HN 0.262 nan 8.210 nan 0.000 0.516 83 V N 6.392 126.383 119.914 0.128 0.000 2.349 83 V HA 0.190 4.310 4.120 0.000 0.000 0.284 83 V C -0.110 176.063 176.094 0.131 0.000 1.014 83 V CA -0.721 61.633 62.300 0.090 0.000 0.826 83 V CB 1.284 33.150 31.823 0.072 0.000 1.009 83 V HN 0.823 nan 8.190 nan 0.000 0.431 84 c N 4.737 123.379 118.600 0.071 0.000 2.648 84 c HA 0.257 4.827 4.570 0.000 0.000 0.415 84 c C 0.927 175.064 174.090 0.079 0.000 1.366 84 c CA -0.358 56.016 56.329 0.075 0.000 1.756 84 c CB -0.945 41.540 42.510 -0.042 0.000 2.549 84 c HN 0.810 nan 8.230 nan 0.000 0.597 85 E N 1.487 121.757 120.200 0.116 0.000 2.248 85 E HA 0.291 4.641 4.350 0.000 0.000 0.272 85 E C -0.098 176.543 176.600 0.068 0.000 1.008 85 E CA -0.613 55.836 56.400 0.081 0.000 0.856 85 E CB 1.228 30.977 29.700 0.083 0.000 1.120 85 E HN 0.556 nan 8.360 nan 0.000 0.397 89 T N -0.893 113.677 114.554 0.026 0.000 2.766 89 T HA 0.413 4.763 4.350 0.000 0.000 0.295 89 T C 1.965 176.667 174.700 0.004 0.000 1.024 89 T CA 1.128 63.235 62.100 0.011 0.000 1.018 89 T CB 1.232 70.105 68.868 0.008 0.000 1.002 89 T HN 1.585 nan 8.240 nan 0.000 0.532 90 S N -0.138 115.558 115.700 -0.007 0.000 2.382 90 S HA -0.149 4.321 4.470 0.000 0.000 0.228 90 S C 2.201 176.786 174.600 -0.025 0.000 1.027 90 S CA 1.047 59.237 58.200 -0.017 0.000 0.991 90 S CB -1.393 61.795 63.200 -0.020 0.000 0.823 90 S HN 0.809 nan 8.310 nan 0.000 0.469 91 c N 2.009 120.594 118.600 -0.025 0.000 2.413 91 c HA -0.030 4.541 4.570 0.000 0.000 0.276 91 c C 2.891 176.966 174.090 -0.025 0.000 1.236 91 c CA 1.147 57.454 56.329 -0.037 0.000 1.735 91 c CB -1.393 41.093 42.510 -0.039 0.000 2.031 91 c HN 0.689 nan 8.230 nan 0.000 0.474 92 E N 0.779 120.987 120.200 0.012 0.000 2.077 92 E HA -0.177 4.173 4.350 0.000 0.000 0.193 92 E C 1.865 178.471 176.600 0.010 0.000 0.989 92 E CA 1.181 57.622 56.400 0.068 0.000 0.800 92 E CB -0.189 29.578 29.700 0.110 0.000 0.746 92 E HN 0.607 nan 8.360 nan 0.000 0.452 93 N N 0.802 119.492 118.700 -0.016 0.000 2.084 93 N HA -0.140 4.600 4.740 0.000 0.000 0.190 93 N C 1.720 177.167 175.510 -0.105 0.000 1.030 93 N CA 1.133 54.151 53.050 -0.054 0.000 0.849 93 N CB -0.225 38.242 38.487 -0.033 0.000 1.012 93 N HN 0.142 nan 8.380 nan 0.000 0.423 94 R N 0.394 120.842 120.500 -0.087 0.000 2.090 94 R HA 0.133 4.473 4.340 0.000 0.000 0.228 94 R C 2.311 178.537 176.300 -0.124 0.000 1.110 94 R CA 0.643 56.685 56.100 -0.097 0.000 0.973 94 R CB -0.277 29.978 30.300 -0.075 0.000 0.869 94 R HN 0.214 nan 8.270 nan 0.000 0.440 95 I N 0.157 120.649 120.570 -0.130 0.000 2.179 95 I HA -0.379 3.792 4.170 0.000 0.000 0.242 95 I C 2.725 178.663 176.117 -0.298 0.000 1.088 95 I CA 1.057 62.276 61.300 -0.135 0.000 1.357 95 I CB -0.400 37.556 38.000 -0.073 0.000 1.051 95 I HN 0.323 nan 8.210 nan 0.000 0.409 96 c N 1.219 119.471 118.600 -0.580 0.000 2.413 96 c HA -0.168 4.402 4.570 0.000 0.000 0.276 96 c C 2.845 176.643 174.090 -0.485 0.000 1.248 96 c CA 1.225 56.955 56.329 -0.997 0.000 1.742 96 c CB -0.978 40.999 42.510 -0.889 0.000 2.017 96 c HN 0.449 nan 8.230 nan 0.000 0.481 97 E N -0.164 119.862 120.200 -0.290 0.000 2.110 97 E HA -0.161 4.189 4.350 0.000 0.000 0.193 97 E C 2.277 178.775 176.600 -0.171 0.000 0.988 97 E CA 1.523 57.807 56.400 -0.193 0.000 0.804 97 E CB -0.697 28.922 29.700 -0.134 0.000 0.745 97 E HN 0.768 nan 8.360 nan 0.000 0.458 98 c N 1.278 119.784 118.600 -0.156 0.000 2.432 98 c HA -0.127 4.444 4.570 0.000 0.000 0.277 98 c C 2.293 176.312 174.090 -0.119 0.000 1.249 98 c CA 0.673 56.921 56.329 -0.134 0.000 1.725 98 c CB -0.764 41.675 42.510 -0.119 0.000 2.028 98 c HN 0.387 nan 8.230 nan 0.000 0.477 99 D N 0.545 120.837 120.400 -0.181 0.000 2.097 99 D HA -0.116 4.524 4.640 0.000 0.000 0.197 99 D C 2.143 178.363 176.300 -0.133 0.000 0.984 99 D CA 1.026 54.865 54.000 -0.269 0.000 0.826 99 D CB -0.498 40.191 40.800 -0.186 0.000 0.973 99 D HN 0.521 nan 8.370 nan 0.000 0.460 100 K N 0.787 121.074 120.400 -0.189 0.000 2.044 100 K HA -0.193 4.127 4.320 0.000 0.000 0.210 100 K C 1.995 178.511 176.600 -0.139 0.000 1.049 100 K CA 1.648 57.834 56.287 -0.169 0.000 0.927 100 K CB -0.137 32.251 32.500 -0.187 0.000 0.713 100 K HN 0.048 nan 8.250 nan 0.000 0.443 101 A N 0.928 123.662 122.820 -0.143 0.000 1.902 101 A HA -0.110 4.210 4.320 0.000 0.000 0.217 101 A C 2.362 179.822 177.584 -0.207 0.000 1.181 101 A CA 2.004 53.956 52.037 -0.142 0.000 0.623 101 A CB -0.893 18.033 19.000 -0.123 0.000 0.818 101 A HN 0.544 nan 8.150 nan 0.000 0.443 102 A N -0.228 122.436 122.820 -0.260 0.000 1.902 102 A HA 0.177 4.497 4.320 0.000 0.000 0.217 102 A C 2.507 179.672 177.584 -0.699 0.000 1.181 102 A CA 2.072 53.788 52.037 -0.535 0.000 0.623 102 A CB -1.005 17.625 19.000 -0.616 0.000 0.818 102 A HN 1.056 nan 8.150 nan 0.000 0.443 103 A N -0.011 122.631 122.820 -0.296 0.000 1.902 103 A HA -0.088 4.232 4.320 0.000 0.000 0.217 103 A C 2.119 179.627 177.584 -0.127 0.000 1.181 103 A CA 1.528 53.467 52.037 -0.164 0.000 0.623 103 A CB -0.618 18.361 19.000 -0.034 0.000 0.818 103 A HN 0.495 nan 8.150 nan 0.000 0.443 104 I N -0.912 119.582 120.570 -0.126 0.000 2.226 104 I HA -0.315 3.856 4.170 0.000 0.000 0.245 104 I C 2.706 178.776 176.117 -0.078 0.000 1.100 104 I CA 1.322 62.575 61.300 -0.078 0.000 1.374 104 I CB -0.445 37.511 38.000 -0.073 0.000 1.057 104 I HN 0.561 nan 8.210 nan 0.000 0.413 105 c N 0.888 119.393 118.600 -0.158 0.000 2.429 105 c HA -0.215 4.356 4.570 0.000 0.000 0.277 105 c C 2.810 176.892 174.090 -0.013 0.000 1.262 105 c CA 0.699 56.953 56.329 -0.126 0.000 1.733 105 c CB -1.094 41.288 42.510 -0.214 0.000 2.010 105 c HN 0.423 nan 8.230 nan 0.000 0.483 106 F N 1.364 121.262 119.950 -0.088 0.000 2.134 106 F HA -0.024 4.503 4.527 -0.001 0.000 0.299 106 F C 2.528 178.312 175.800 -0.026 0.000 1.097 106 F CA 1.850 59.792 58.000 -0.098 0.000 1.264 106 F CB -1.331 37.457 39.000 -0.353 0.000 1.001 106 F HN 0.179 nan 8.300 nan 0.000 0.479 107 R N 0.813 121.399 120.500 0.143 0.000 2.091 107 R HA -0.198 4.142 4.340 0.000 0.000 0.238 107 R C 2.121 178.466 176.300 0.075 0.000 1.136 107 R CA 1.711 57.862 56.100 0.084 0.000 0.959 107 R CB -0.824 29.501 30.300 0.042 0.000 0.856 107 R HN 0.391 nan 8.270 nan 0.000 0.437 108 Q N -0.573 119.264 119.800 0.062 0.000 2.291 108 Q HA -0.025 4.316 4.340 0.000 0.000 0.205 108 Q C 0.295 176.339 176.000 0.074 0.000 0.970 108 Q CA 1.327 57.160 55.803 0.051 0.000 0.876 108 Q CB 0.213 28.967 28.738 0.028 0.000 0.935 108 Q HN 0.363 nan 8.270 nan 0.000 0.455 109 N N -0.566 118.203 118.700 0.115 0.000 2.200 109 N HA 0.105 4.845 4.740 0.000 0.000 0.224 109 N C 0.752 176.366 175.510 0.173 0.000 1.179 109 N CA -0.002 53.131 53.050 0.138 0.000 0.877 109 N CB 0.577 39.157 38.487 0.155 0.000 1.072 109 N HN 0.259 nan 8.380 nan 0.000 0.519 110 L N 1.172 122.485 121.223 0.151 0.000 2.127 110 L HA -0.192 4.148 4.340 0.000 0.000 0.211 110 L C 2.013 178.962 176.870 0.133 0.000 1.089 110 L CA 1.331 56.254 54.840 0.138 0.000 0.757 110 L CB -0.432 41.668 42.059 0.069 0.000 0.899 110 L HN 0.364 nan 8.230 nan 0.000 0.434 111 N N -1.113 117.650 118.700 0.105 0.000 2.443 111 N HA -0.178 4.562 4.740 0.000 0.000 0.184 111 N C 1.200 176.774 175.510 0.107 0.000 1.037 111 N CA 1.408 54.511 53.050 0.088 0.000 0.896 111 N CB -0.158 38.368 38.487 0.064 0.000 0.959 111 N HN 0.332 nan 8.380 nan 0.000 0.442 112 T N -4.884 109.754 114.554 0.140 0.000 3.091 112 T HA 0.061 4.411 4.350 0.000 0.000 0.277 112 T C 0.010 174.833 174.700 0.205 0.000 0.996 112 T CA -0.767 61.420 62.100 0.146 0.000 0.897 112 T CB -0.662 68.278 68.868 0.120 0.000 1.109 112 T HN 0.260 nan 8.240 nan 0.000 0.534 113 Y N 2.814 123.178 120.300 0.106 0.000 2.810 113 Y HA 0.385 4.937 4.550 0.002 0.000 0.332 113 Y C 0.225 176.218 175.900 0.155 0.000 1.243 113 Y CA 0.135 58.313 58.100 0.130 0.000 1.537 113 Y CB 0.383 38.848 38.460 0.008 0.000 1.265 113 Y HN 0.246 nan 8.280 nan 0.000 0.572 114 S N 5.487 121.139 115.700 -0.080 0.000 2.594 114 S HA 0.316 4.787 4.470 0.000 0.000 0.296 114 S C 0.422 174.882 174.600 -0.232 0.000 1.124 114 S CA -0.904 57.241 58.200 -0.091 0.000 1.011 114 S CB 1.062 64.148 63.200 -0.191 0.000 1.016 114 S HN 0.857 nan 8.310 nan 0.000 0.485 115 K N 2.811 123.183 120.400 -0.046 0.000 2.280 115 K HA -0.094 4.227 4.320 0.000 0.000 0.202 115 K C 1.988 178.491 176.600 -0.162 0.000 1.047 115 K CA 1.106 57.386 56.287 -0.012 0.000 0.942 115 K CB -0.020 32.519 32.500 0.065 0.000 0.739 115 K HN 0.693 nan 8.250 nan 0.000 0.457 116 K N 0.016 120.237 120.400 -0.298 0.000 2.280 116 K HA -0.170 4.150 4.320 0.000 0.000 0.202 116 K C 0.783 177.146 176.600 -0.396 0.000 1.047 116 K CA 1.361 57.435 56.287 -0.355 0.000 0.942 116 K CB -0.128 32.101 32.500 -0.451 0.000 0.739 116 K HN 0.137 nan 8.250 nan 0.000 0.457 117 Y N 1.203 121.250 120.300 -0.421 0.000 2.466 117 Y HA 0.279 4.829 4.550 -0.000 0.000 0.272 117 Y C 0.809 176.371 175.900 -0.564 0.000 1.169 117 Y CA -0.409 57.281 58.100 -0.683 0.000 1.285 117 Y CB -0.248 37.388 38.460 -1.372 0.000 1.078 117 Y HN -0.047 nan 8.280 nan 0.000 0.523 118 M N 0.456 119.939 119.600 -0.195 0.000 2.245 118 M HA 0.057 4.538 4.480 0.000 0.000 0.344 118 M C 0.530 176.851 176.300 0.036 0.000 1.170 118 M CA 0.436 55.730 55.300 -0.010 0.000 1.135 118 M CB 0.328 32.956 32.600 0.046 0.000 1.574 118 M HN 0.170 nan 8.290 nan 0.000 0.452 119 L N 1.742 123.004 121.223 0.065 0.000 3.634 119 L HA -0.272 4.068 4.340 0.000 0.000 0.423 119 L C -0.593 176.322 176.870 0.074 0.000 1.253 119 L CA -0.038 54.834 54.840 0.053 0.000 0.885 119 L CB -2.172 39.899 42.059 0.021 0.000 1.789 119 L HN 0.620 nan 8.230 nan 0.000 0.904 120 Y N 2.591 122.867 120.300 -0.040 0.000 2.544 120 Y HA 0.296 4.846 4.550 0.000 0.000 0.330 120 Y C -1.388 174.490 175.900 -0.036 0.000 1.136 120 Y CA -1.953 56.119 58.100 -0.047 0.000 1.417 120 Y CB 0.627 39.044 38.460 -0.071 0.000 1.229 120 Y HN -0.017 nan 8.280 nan 0.000 0.532 121 P HA 0.064 nan 4.420 nan 0.000 0.271 121 P C -0.606 176.545 177.300 -0.248 0.000 1.216 121 P CA -0.261 62.701 63.100 -0.230 0.000 0.771 121 P CB 0.666 32.318 31.700 -0.080 0.000 0.864 125 L N 1.406 122.078 121.223 -0.917 0.000 2.612 125 L HA 0.248 4.588 4.340 0.000 0.000 0.230 125 L C -0.236 176.536 176.870 -0.164 0.000 1.140 125 L CA 0.233 54.678 54.840 -0.659 0.000 0.896 125 L CB -0.058 41.493 42.059 -0.846 0.000 1.065 125 L HN 0.322 nan 8.230 nan 0.000 0.447 126 c N 1.196 119.739 118.600 -0.096 0.000 2.362 126 c HA 0.427 4.997 4.570 0.000 0.000 0.309 126 c C 0.106 174.198 174.090 0.004 0.000 1.110 126 c CA -1.004 55.321 56.329 -0.007 0.000 1.485 126 c CB -0.255 42.247 42.510 -0.013 0.000 1.949 126 c HN 0.305 nan 8.230 nan 0.000 0.419 127 K N 1.672 122.085 120.400 0.022 0.000 2.422 127 K HA 0.858 5.179 4.320 0.000 0.000 0.251 127 K C -0.126 176.509 176.600 0.058 0.000 0.933 127 K CA -0.298 56.014 56.287 0.042 0.000 0.798 127 K CB 1.867 34.390 32.500 0.039 0.000 1.238 127 K HN 0.949 nan 8.250 nan 0.000 0.428 128 G N 1.454 110.294 108.800 0.068 0.000 2.788 128 G HA2 -0.124 3.836 3.960 0.000 0.000 0.686 128 G HA3 -0.124 3.836 3.960 0.000 0.000 0.686 128 G C -1.300 173.665 174.900 0.109 0.000 1.147 128 G CA -1.038 44.106 45.100 0.074 0.000 0.755 128 G HN 0.490 nan 8.290 nan 0.000 0.634 129 E N -0.503 119.759 120.200 0.103 0.000 2.331 129 E HA 0.637 4.988 4.350 0.000 0.000 0.272 129 E C 0.297 176.978 176.600 0.134 0.000 1.036 129 E CA -0.319 56.162 56.400 0.136 0.000 0.864 129 E CB 1.646 31.408 29.700 0.104 0.000 1.035 129 E HN 0.598 nan 8.360 nan 0.000 0.408 130 L N 2.845 124.188 121.223 0.199 0.000 2.376 130 L HA 0.383 4.723 4.340 0.000 0.000 0.275 130 L C -0.504 176.519 176.870 0.256 0.000 0.987 130 L CA -0.559 54.371 54.840 0.150 0.000 0.828 130 L CB 0.910 42.987 42.059 0.031 0.000 1.249 130 L HN 0.421 nan 8.230 nan 0.000 0.409 133 c N 0.000 118.681 118.600 0.135 0.000 2.653 133 c HA 0.000 4.570 4.570 0.000 0.000 0.325 133 c CA 0.000 56.381 56.329 0.087 0.000 1.963 133 c CB 0.000 42.463 42.510 -0.078 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568