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 2oli_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 0.000 174.676 174.600 0.127 0.000 1.055 1 S CA 0.000 58.224 58.200 0.039 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 2 L N 1.001 122.329 121.223 0.176 0.000 2.187 2 L HA 0.022 4.362 4.340 -0.001 0.000 0.213 2 L C 2.286 179.272 176.870 0.193 0.000 1.100 2 L CA 1.275 56.271 54.840 0.259 0.000 0.765 2 L CB -1.077 41.117 42.059 0.225 0.000 0.904 2 L HN 0.703 nan 8.230 nan 0.000 0.437 3 L N -0.844 120.442 121.223 0.104 0.000 2.017 3 L HA -0.201 4.138 4.340 -0.001 0.000 0.208 3 L C 2.515 179.435 176.870 0.082 0.000 1.073 3 L CA 1.621 56.502 54.840 0.069 0.000 0.745 3 L CB -1.029 41.045 42.059 0.025 0.000 0.894 3 L HN 0.283 nan 8.230 nan 0.000 0.432 4 E N -0.786 119.436 120.200 0.038 0.000 2.047 4 E HA -0.220 4.129 4.350 -0.001 0.000 0.191 4 E C 1.922 178.675 176.600 0.255 0.000 0.987 4 E CA 0.861 57.310 56.400 0.083 0.000 0.799 4 E CB -0.404 29.104 29.700 -0.321 0.000 0.752 4 E HN 0.232 nan 8.360 nan 0.000 0.449 5 F N 1.027 121.039 119.950 0.104 0.000 2.126 5 F HA -0.079 4.448 4.527 -0.000 0.000 0.299 5 F C 2.131 177.982 175.800 0.086 0.000 1.096 5 F CA 1.726 59.802 58.000 0.126 0.000 1.255 5 F CB -0.876 38.232 39.000 0.181 0.000 0.997 5 F HN 0.060 nan 8.300 nan 0.000 0.479 6 G N -0.279 108.557 108.800 0.061 0.000 2.418 6 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.217 6 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.217 6 G C 1.784 176.673 174.900 -0.018 0.000 1.158 6 G CA 0.882 45.946 45.100 -0.059 0.000 0.771 6 G HN 0.418 nan 8.290 nan 0.000 0.545 7 K N -0.363 120.078 120.400 0.068 0.000 2.097 7 K HA 0.035 4.355 4.320 -0.001 0.000 0.206 7 K C 2.435 179.105 176.600 0.117 0.000 1.049 7 K CA 1.206 57.554 56.287 0.103 0.000 0.933 7 K CB -0.246 32.349 32.500 0.158 0.000 0.717 7 K HN 0.328 nan 8.250 nan 0.000 0.442 8 M N 0.685 120.355 119.600 0.117 0.000 2.086 8 M HA -0.153 4.326 4.480 -0.001 0.000 0.261 8 M C 1.875 178.168 176.300 -0.011 0.000 1.067 8 M CA 1.603 56.931 55.300 0.046 0.000 1.116 8 M CB -0.056 32.538 32.600 -0.009 0.000 1.348 8 M HN 0.198 nan 8.290 nan 0.000 0.407 9 I N -0.095 120.413 120.570 -0.104 0.000 2.226 9 I HA -0.297 3.873 4.170 -0.001 0.000 0.245 9 I C 2.293 178.376 176.117 -0.056 0.000 1.100 9 I CA 0.826 62.041 61.300 -0.142 0.000 1.374 9 I CB -0.489 37.314 38.000 -0.329 0.000 1.057 9 I HN 0.363 nan 8.210 nan 0.000 0.413 10 L N 0.990 122.194 121.223 -0.031 0.000 2.027 10 L HA -0.186 4.154 4.340 -0.001 0.000 0.206 10 L C 2.360 179.237 176.870 0.012 0.000 1.074 10 L CA 1.866 56.703 54.840 -0.005 0.000 0.745 10 L CB -0.637 41.424 42.059 0.004 0.000 0.898 10 L HN 0.185 nan 8.230 nan 0.000 0.433 11 E N -0.679 119.542 120.200 0.035 0.000 2.077 11 E HA -0.277 4.073 4.350 -0.001 0.000 0.193 11 E C 2.046 178.668 176.600 0.037 0.000 0.989 11 E CA 1.410 57.840 56.400 0.050 0.000 0.800 11 E CB -0.062 29.695 29.700 0.094 0.000 0.746 11 E HN 0.515 nan 8.360 nan 0.000 0.452 12 E N -0.101 120.117 120.200 0.029 0.000 2.046 12 E HA -0.104 4.246 4.350 -0.001 0.000 0.190 12 E C 2.065 178.679 176.600 0.022 0.000 0.982 12 E CA 1.829 58.244 56.400 0.025 0.000 0.800 12 E CB 0.116 29.829 29.700 0.021 0.000 0.756 12 E HN 0.314 nan 8.360 nan 0.000 0.449 13 T N -3.544 111.020 114.554 0.016 0.000 2.990 13 T HA 0.446 4.796 4.350 -0.001 0.000 0.250 13 T C 0.951 175.641 174.700 -0.015 0.000 1.041 13 T CA 0.358 62.465 62.100 0.012 0.000 1.010 13 T CB 0.340 69.230 68.868 0.038 0.000 1.003 13 T HN 0.338 nan 8.240 nan 0.000 0.499 17 L N 2.561 123.753 121.223 -0.052 0.000 2.360 17 L HA 0.185 4.525 4.340 -0.001 0.000 0.276 17 L C 1.623 178.495 176.870 0.004 0.000 1.121 17 L CA 0.081 54.908 54.840 -0.021 0.000 0.845 17 L CB 1.040 43.085 42.059 -0.022 0.000 1.143 17 L HN 0.984 nan 8.230 nan 0.000 0.452 18 A N 5.448 128.278 122.820 0.017 0.000 1.909 18 A HA -0.164 4.155 4.320 -0.001 0.000 0.221 18 A C 0.972 178.596 177.584 0.065 0.000 1.223 18 A CA 1.479 53.539 52.037 0.039 0.000 0.658 18 A CB -0.582 18.388 19.000 -0.050 0.000 0.831 18 A HN 0.617 nan 8.150 nan 0.000 0.462 19 I N 0.097 120.691 120.570 0.041 0.000 2.354 19 I HA 0.228 4.398 4.170 -0.001 0.000 0.292 19 I C -1.442 174.684 176.117 0.016 0.000 0.989 19 I CA -1.859 59.468 61.300 0.044 0.000 1.188 19 I CB 2.086 40.117 38.000 0.053 0.000 1.342 19 I HN 0.150 nan 8.210 nan 0.000 0.457 20 P HA 0.028 nan 4.420 nan 0.000 0.235 20 P C 1.152 178.454 177.300 0.004 0.000 1.177 20 P CA 0.541 63.650 63.100 0.015 0.000 0.785 20 P CB 0.498 32.204 31.700 0.010 0.000 0.885 21 S N -0.450 115.206 115.700 -0.073 0.000 2.400 21 S HA -0.139 4.331 4.470 -0.001 0.000 0.232 21 S C 0.886 175.279 174.600 -0.346 0.000 1.025 21 S CA 1.309 59.374 58.200 -0.225 0.000 0.993 21 S CB -0.698 62.214 63.200 -0.480 0.000 0.808 21 S HN 0.303 nan 8.310 nan 0.000 0.478 22 Y N -0.101 120.189 120.300 -0.015 0.000 2.675 22 Y HA 0.267 4.816 4.550 -0.003 0.000 0.248 22 Y C 1.816 177.750 175.900 0.057 0.000 1.161 22 Y CA -0.317 57.747 58.100 -0.061 0.000 1.203 22 Y CB 0.172 38.430 38.460 -0.336 0.000 1.262 22 Y HN 0.253 nan 8.280 nan 0.000 0.544 23 S N -1.501 114.315 115.700 0.193 0.000 2.503 23 S HA 0.037 4.507 4.470 -0.001 0.000 0.215 23 S C 1.094 175.804 174.600 0.182 0.000 1.003 23 S CA 0.491 58.805 58.200 0.191 0.000 0.910 23 S CB -0.101 63.185 63.200 0.144 0.000 0.790 23 S HN 0.190 nan 8.310 nan 0.000 0.514 24 S N -0.321 115.482 115.700 0.171 0.000 2.977 24 S HA 0.357 4.827 4.470 -0.001 0.000 0.250 24 S C -0.703 173.995 174.600 0.164 0.000 1.005 24 S CA -0.719 57.561 58.200 0.133 0.000 1.081 24 S CB -0.638 62.599 63.200 0.062 0.000 1.018 24 S HN 0.404 nan 8.310 nan 0.000 0.539 25 Y N 2.763 123.112 120.300 0.083 0.000 2.313 25 Y HA 0.547 5.097 4.550 -0.000 0.000 0.332 25 Y C 1.139 177.063 175.900 0.040 0.000 1.071 25 Y CA 1.128 59.252 58.100 0.041 0.000 1.169 25 Y CB 0.522 38.978 38.460 -0.006 0.000 1.192 25 Y HN 0.670 nan 8.280 nan 0.000 0.487 26 G N 3.192 111.843 108.800 -0.249 0.000 2.582 26 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.288 26 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.288 26 G C 0.767 175.661 174.900 -0.011 0.000 1.247 26 G CA 0.176 45.099 45.100 -0.294 0.000 0.972 26 G HN 0.844 nan 8.290 nan 0.000 0.557 27 c N -1.446 117.167 118.600 0.021 0.000 2.865 27 c HA 0.460 5.030 4.570 -0.001 0.000 0.280 27 c C 1.889 175.882 174.090 -0.162 0.000 1.255 27 c CA 1.204 57.532 56.329 -0.002 0.000 1.705 27 c CB -0.872 41.618 42.510 -0.033 0.000 2.080 27 c HN 0.499 nan 8.230 nan 0.000 0.591 28 Y N -1.329 119.102 120.300 0.217 0.000 2.423 28 Y HA 0.254 4.803 4.550 -0.001 0.000 0.257 28 Y C 1.308 177.381 175.900 0.289 0.000 1.087 28 Y CA -0.375 57.884 58.100 0.266 0.000 1.258 28 Y CB -0.170 38.465 38.460 0.291 0.000 1.237 28 Y HN 0.082 nan 8.280 nan 0.000 0.517 29 c N 2.195 121.046 118.600 0.418 0.000 2.492 29 c HA 0.605 5.175 4.570 -0.001 0.000 0.362 29 c C 1.357 175.655 174.090 0.345 0.000 1.207 29 c CA 0.636 57.206 56.329 0.401 0.000 1.626 29 c CB -1.269 41.495 42.510 0.423 0.000 2.239 29 c HN 0.901 nan 8.230 nan 0.000 0.547 30 G N 2.732 111.740 108.800 0.347 0.000 2.039 30 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.207 30 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.207 30 G C 0.519 175.642 174.900 0.372 0.000 1.133 30 G CA 0.126 45.421 45.100 0.325 0.000 1.296 30 G HN 0.424 nan 8.290 nan 0.000 0.459 31 W N 3.018 124.399 121.300 0.134 0.000 2.316 31 W HA 0.233 4.892 4.660 -0.002 0.000 0.279 31 W C 1.834 178.405 176.519 0.088 0.000 1.208 31 W CA 4.024 61.429 57.345 0.099 0.000 1.182 31 W CB -0.368 29.132 29.460 0.067 0.000 1.134 31 W HN 1.797 nan 8.180 nan 0.000 0.560 32 G N -1.900 107.039 108.800 0.233 0.000 1.894 32 G HA2 0.368 4.328 3.960 -0.001 0.000 0.076 32 G HA3 0.368 4.328 3.960 -0.001 0.000 0.076 32 G C 0.019 174.954 174.900 0.057 0.000 0.954 32 G CA -0.078 45.037 45.100 0.024 0.000 1.214 32 G HN 0.955 nan 8.290 nan 0.000 0.409 33 G N -0.494 108.267 108.800 -0.064 0.000 2.277 33 G HA2 0.572 4.532 3.960 -0.001 0.000 0.272 33 G HA3 0.572 4.532 3.960 -0.001 0.000 0.272 33 G C -1.339 173.425 174.900 -0.225 0.000 1.692 33 G CA 0.313 45.197 45.100 -0.360 0.000 0.926 33 G HN 0.815 nan 8.290 nan 0.000 0.720 34 K N -0.145 120.041 120.400 -0.357 0.000 2.607 34 K HA 0.744 5.064 4.320 -0.001 0.000 0.287 34 K C 0.316 176.929 176.600 0.021 0.000 0.996 34 K CA -0.041 56.244 56.287 -0.004 0.000 0.876 34 K CB 2.483 35.006 32.500 0.038 0.000 1.496 34 K HN 2.409 nan 8.250 nan 0.000 0.415 35 G N 0.396 109.286 108.800 0.149 0.000 2.725 35 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.220 35 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.220 35 G C -0.841 174.177 174.900 0.196 0.000 1.357 35 G CA -0.669 44.510 45.100 0.132 0.000 0.866 35 G HN 0.447 nan 8.290 nan 0.000 0.548 36 T N 3.111 117.720 114.554 0.092 0.000 2.806 36 T HA 0.577 4.927 4.350 -0.001 0.000 0.290 36 T C -2.184 172.530 174.700 0.023 0.000 0.966 36 T CA -0.500 61.601 62.100 0.002 0.000 1.060 36 T CB 1.601 70.443 68.868 -0.044 0.000 0.927 36 T HN 0.516 nan 8.240 nan 0.000 0.485 37 P HA 0.102 nan 4.420 nan 0.000 0.265 37 P C 0.864 178.078 177.300 -0.144 0.000 1.193 37 P CA -0.298 62.779 63.100 -0.038 0.000 0.765 37 P CB 0.619 32.216 31.700 -0.172 0.000 0.823 38 K N 1.905 122.139 120.400 -0.276 0.000 2.097 38 K HA -0.058 4.262 4.320 -0.001 0.000 0.205 38 K C 0.726 177.069 176.600 -0.429 0.000 1.050 38 K CA 1.680 57.649 56.287 -0.531 0.000 0.938 38 K CB -0.307 31.427 32.500 -1.277 0.000 0.718 38 K HN 0.681 nan 8.250 nan 0.000 0.442 39 D N -3.193 117.025 120.400 -0.303 0.000 2.838 39 D HA 0.235 4.875 4.640 -0.001 0.000 0.334 39 D C 0.634 176.913 176.300 -0.035 0.000 1.315 39 D CA -0.040 53.881 54.000 -0.132 0.000 0.917 39 D CB 0.140 40.888 40.800 -0.086 0.000 1.435 39 D HN -0.145 nan 8.370 nan 0.000 0.517 40 A N -0.206 122.623 122.820 0.014 0.000 1.883 40 A HA -0.117 4.203 4.320 -0.001 0.000 0.217 40 A C 1.985 179.616 177.584 0.078 0.000 1.186 40 A CA 2.760 54.820 52.037 0.038 0.000 0.624 40 A CB -1.417 17.613 19.000 0.051 0.000 0.822 40 A HN 0.619 nan 8.150 nan 0.000 0.444 41 T N -0.392 114.225 114.554 0.105 0.000 2.788 41 T HA -0.133 4.217 4.350 -0.001 0.000 0.268 41 T C 1.695 176.514 174.700 0.199 0.000 1.044 41 T CA 1.610 63.804 62.100 0.156 0.000 1.139 41 T CB -0.366 68.474 68.868 -0.046 0.000 0.867 41 T HN 0.553 nan 8.240 nan 0.000 0.454 42 D N 0.747 121.249 120.400 0.171 0.000 2.178 42 D HA -0.017 4.623 4.640 -0.001 0.000 0.202 42 D C 2.317 178.725 176.300 0.180 0.000 0.974 42 D CA 0.780 54.914 54.000 0.223 0.000 0.841 42 D CB -0.028 40.837 40.800 0.108 0.000 0.953 42 D HN 0.247 nan 8.370 nan 0.000 0.478 43 R N -0.601 119.951 120.500 0.087 0.000 2.115 43 R HA -0.030 4.309 4.340 -0.001 0.000 0.226 43 R C 2.479 178.836 176.300 0.095 0.000 1.100 43 R CA 0.863 56.996 56.100 0.054 0.000 0.980 43 R CB -0.388 29.910 30.300 -0.004 0.000 0.875 43 R HN 0.291 nan 8.270 nan 0.000 0.445 44 c N -0.244 118.403 118.600 0.079 0.000 2.429 44 c HA -0.144 4.425 4.570 -0.001 0.000 0.277 44 c C 2.871 176.955 174.090 -0.009 0.000 1.262 44 c CA 0.303 56.608 56.329 -0.040 0.000 1.733 44 c CB -0.812 41.599 42.510 -0.166 0.000 2.010 44 c HN 0.608 nan 8.230 nan 0.000 0.483 45 c N -0.111 118.597 118.600 0.179 0.000 2.440 45 c HA -0.088 4.482 4.570 -0.001 0.000 0.278 45 c C 2.412 176.628 174.090 0.209 0.000 1.295 45 c CA 0.744 57.229 56.329 0.260 0.000 1.738 45 c CB -1.641 41.120 42.510 0.418 0.000 1.987 45 c HN 0.676 nan 8.230 nan 0.000 0.492 46 F N 1.948 121.877 119.950 -0.035 0.000 2.075 46 F HA -0.153 4.374 4.527 -0.001 0.000 0.297 46 F C 2.225 177.914 175.800 -0.185 0.000 1.113 46 F CA 1.876 59.689 58.000 -0.312 0.000 1.218 46 F CB -0.607 38.021 39.000 -0.620 0.000 0.984 46 F HN 0.034 nan 8.300 nan 0.000 0.472 47 V N 0.521 120.351 119.914 -0.139 0.000 2.407 47 V HA -0.331 3.789 4.120 -0.001 0.000 0.248 47 V C 2.578 178.516 176.094 -0.259 0.000 1.055 47 V CA 2.291 64.453 62.300 -0.229 0.000 1.049 47 V CB -1.135 30.641 31.823 -0.079 0.000 0.662 47 V HN 0.548 nan 8.190 nan 0.000 0.455 48 H N 0.118 119.009 119.070 -0.298 0.000 2.353 48 H HA -0.178 4.377 4.556 -0.000 0.000 0.300 48 H C 2.126 177.167 175.328 -0.479 0.000 1.090 48 H CA 1.982 57.785 56.048 -0.407 0.000 1.327 48 H CB 0.112 29.646 29.762 -0.379 0.000 1.383 48 H HN 0.397 nan 8.280 nan 0.000 0.508 49 D N -0.028 120.175 120.400 -0.329 0.000 2.117 49 D HA -0.130 4.510 4.640 -0.001 0.000 0.197 49 D C 2.519 178.641 176.300 -0.298 0.000 0.987 49 D CA 1.029 54.870 54.000 -0.266 0.000 0.829 49 D CB -0.661 40.105 40.800 -0.055 0.000 0.961 49 D HN 0.351 nan 8.370 nan 0.000 0.460 50 c N -0.042 118.303 118.600 -0.425 0.000 2.425 50 c HA -0.119 4.450 4.570 -0.001 0.000 0.277 50 c C 3.023 176.963 174.090 -0.249 0.000 1.280 50 c CA 0.051 56.156 56.329 -0.374 0.000 1.744 50 c CB -0.948 41.259 42.510 -0.506 0.000 1.989 50 c HN 0.487 nan 8.230 nan 0.000 0.491 51 c N -0.169 118.259 118.600 -0.286 0.000 2.429 51 c HA -0.134 4.435 4.570 -0.001 0.000 0.277 51 c C 2.651 176.682 174.090 -0.099 0.000 1.262 51 c CA 0.988 57.188 56.329 -0.215 0.000 1.733 51 c CB -1.478 40.862 42.510 -0.282 0.000 2.010 51 c HN 0.652 nan 8.230 nan 0.000 0.483 52 Y N 1.158 121.259 120.300 -0.331 0.000 2.274 52 Y HA 0.030 4.578 4.550 -0.002 0.000 0.290 52 Y C 2.695 178.488 175.900 -0.178 0.000 1.145 52 Y CA 1.267 59.207 58.100 -0.267 0.000 1.203 52 Y CB -1.522 36.769 38.460 -0.281 0.000 0.984 52 Y HN 0.434 nan 8.280 nan 0.000 0.533 53 G N -0.073 108.723 108.800 -0.007 0.000 2.479 53 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.220 53 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.220 53 G C 1.425 176.295 174.900 -0.051 0.000 1.115 53 G CA 0.796 45.871 45.100 -0.042 0.000 0.757 53 G HN 0.316 nan 8.290 nan 0.000 0.560 54 N N 0.183 118.848 118.700 -0.059 0.000 2.461 54 N HA 0.078 4.818 4.740 -0.001 0.000 0.188 54 N C 0.406 175.884 175.510 -0.054 0.000 1.134 54 N CA 0.297 53.313 53.050 -0.057 0.000 0.878 54 N CB 0.297 38.745 38.487 -0.064 0.000 0.972 54 N HN 0.295 nan 8.380 nan 0.000 0.456 55 L N 0.958 122.146 121.223 -0.057 0.000 2.679 55 L HA 0.411 4.751 4.340 -0.001 0.000 0.238 55 L C -2.396 174.430 176.870 -0.073 0.000 1.330 55 L CA -1.594 53.204 54.840 -0.070 0.000 0.935 55 L CB 1.004 43.007 42.059 -0.094 0.000 1.243 55 L HN -0.281 nan 8.230 nan 0.000 0.484 68 P HA -0.182 nan 4.420 nan 0.000 0.216 68 P C 1.245 178.424 177.300 -0.201 0.000 1.154 68 P CA 1.468 64.289 63.100 -0.464 0.000 0.865 68 P CB 0.446 31.294 31.700 -1.420 0.000 0.789 69 K N -0.725 119.601 120.400 -0.124 0.000 2.148 69 K HA -0.031 4.289 4.320 -0.001 0.000 0.204 69 K C 1.996 178.614 176.600 0.030 0.000 1.050 69 K CA 1.844 58.145 56.287 0.023 0.000 0.942 69 K CB -0.270 32.261 32.500 0.051 0.000 0.724 69 K HN 0.285 nan 8.250 nan 0.000 0.446 70 S N -0.413 115.286 115.700 -0.003 0.000 2.524 70 S HA 0.017 4.487 4.470 -0.001 0.000 0.222 70 S C 0.362 174.962 174.600 -0.001 0.000 1.040 70 S CA -0.406 57.797 58.200 0.005 0.000 0.915 70 S CB 0.190 63.392 63.200 0.003 0.000 0.831 70 S HN 0.036 nan 8.310 nan 0.000 0.492 71 D N 2.757 123.154 120.400 -0.004 0.000 2.343 71 D HA 0.230 4.869 4.640 -0.001 0.000 0.255 71 D C -0.235 176.082 176.300 0.030 0.000 1.187 71 D CA -0.024 53.984 54.000 0.013 0.000 0.875 71 D CB 0.588 41.396 40.800 0.012 0.000 1.136 71 D HN 0.231 nan 8.370 nan 0.000 0.469 72 R N 3.051 123.553 120.500 0.003 0.000 2.410 72 R HA 0.350 4.690 4.340 -0.001 0.000 0.288 72 R C -0.426 175.889 176.300 0.024 0.000 1.051 72 R CA -0.559 55.504 56.100 -0.061 0.000 1.021 72 R CB 0.919 31.182 30.300 -0.062 0.000 1.032 72 R HN 0.488 nan 8.270 nan 0.000 0.481 73 Y N -1.187 119.158 120.300 0.074 0.000 2.665 73 Y HA 0.603 5.155 4.550 0.003 0.000 0.336 73 Y C -0.863 175.105 175.900 0.112 0.000 1.085 73 Y CA -1.527 56.620 58.100 0.080 0.000 1.096 73 Y CB 1.036 39.544 38.460 0.081 0.000 1.301 73 Y HN 0.088 nan 8.280 nan 0.000 0.493 74 K N 1.313 121.940 120.400 0.377 0.000 2.259 74 K HA 0.435 4.755 4.320 -0.001 0.000 0.252 74 K C -1.698 175.133 176.600 0.385 0.000 0.936 74 K CA -0.681 55.756 56.287 0.249 0.000 0.810 74 K CB 2.237 34.804 32.500 0.111 0.000 1.143 74 K HN 0.952 nan 8.250 nan 0.000 0.427 75 Y N -0.986 119.429 120.300 0.191 0.000 2.571 75 Y HA 0.580 5.131 4.550 0.002 0.000 0.341 75 Y C -1.029 174.930 175.900 0.099 0.000 1.076 75 Y CA -1.213 56.980 58.100 0.156 0.000 1.029 75 Y CB 1.465 40.058 38.460 0.221 0.000 1.308 75 Y HN 0.556 nan 8.280 nan 0.000 0.461 76 K N 1.677 122.171 120.400 0.157 0.000 2.395 76 K HA 0.725 5.044 4.320 -0.001 0.000 0.245 76 K C -1.184 175.515 176.600 0.165 0.000 1.017 76 K CA -1.360 54.950 56.287 0.039 0.000 0.852 76 K CB 2.110 34.623 32.500 0.021 0.000 1.311 76 K HN 0.606 nan 8.250 nan 0.000 0.452 77 R N 1.150 121.708 120.500 0.096 0.000 2.343 77 R HA 0.333 4.673 4.340 -0.001 0.000 0.320 77 R C -1.120 175.218 176.300 0.063 0.000 0.956 77 R CA -0.823 55.342 56.100 0.107 0.000 0.836 77 R CB 1.706 32.065 30.300 0.097 0.000 1.151 77 R HN 0.455 nan 8.270 nan 0.000 0.450 78 V N 4.530 124.481 119.914 0.060 0.000 2.239 78 V HA 0.102 4.222 4.120 -0.001 0.000 0.267 78 V C -0.010 176.105 176.094 0.035 0.000 1.056 78 V CA -0.730 61.594 62.300 0.040 0.000 0.830 78 V CB 0.213 32.057 31.823 0.036 0.000 1.090 78 V HN 0.807 nan 8.190 nan 0.000 0.459 79 N N 4.137 122.856 118.700 0.031 0.000 2.708 79 N HA -0.197 4.543 4.740 -0.001 0.000 0.255 79 N C 1.162 176.690 175.510 0.031 0.000 1.046 79 N CA 1.625 54.691 53.050 0.026 0.000 0.715 79 N CB -0.997 37.502 38.487 0.020 0.000 0.895 79 N HN 1.188 nan 8.380 nan 0.000 0.545 80 G N -1.913 106.911 108.800 0.040 0.000 2.363 80 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.238 80 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.238 80 G C 0.393 175.322 174.900 0.050 0.000 1.062 80 G CA 0.478 45.604 45.100 0.043 0.000 0.629 80 G HN 1.353 nan 8.290 nan 0.000 0.514 81 A N 0.874 123.721 122.820 0.044 0.000 2.450 81 A HA 0.621 4.941 4.320 -0.001 0.000 0.255 81 A C 0.567 178.191 177.584 0.068 0.000 1.096 81 A CA 0.067 52.130 52.037 0.043 0.000 0.778 81 A CB 0.065 19.084 19.000 0.031 0.000 1.031 81 A HN 0.807 nan 8.150 nan 0.000 0.494 82 I N 2.792 123.397 120.570 0.059 0.000 2.416 82 I HA 0.227 4.396 4.170 -0.001 0.000 0.288 82 I C -0.556 175.608 176.117 0.078 0.000 1.051 82 I CA -0.075 61.277 61.300 0.087 0.000 1.375 82 I CB 1.063 39.061 38.000 -0.004 0.000 1.407 82 I HN 0.259 nan 8.210 nan 0.000 0.516 83 V N 6.323 126.321 119.914 0.140 0.000 2.409 83 V HA 0.196 4.316 4.120 -0.001 0.000 0.290 83 V C -0.168 176.009 176.094 0.139 0.000 1.017 83 V CA -0.686 61.674 62.300 0.100 0.000 0.841 83 V CB 1.476 33.347 31.823 0.080 0.000 1.003 83 V HN 0.816 nan 8.190 nan 0.000 0.426 84 c N 4.696 123.342 118.600 0.077 0.000 2.627 84 c HA 0.293 4.863 4.570 -0.001 0.000 0.404 84 c C 0.956 175.090 174.090 0.075 0.000 1.340 84 c CA -0.462 55.912 56.329 0.076 0.000 1.758 84 c CB -0.944 41.540 42.510 -0.044 0.000 2.501 84 c HN 0.824 nan 8.230 nan 0.000 0.588 85 E N 1.764 122.033 120.200 0.115 0.000 2.349 85 E HA 0.193 4.543 4.350 -0.001 0.000 0.262 85 E C 0.235 176.872 176.600 0.062 0.000 1.088 85 E CA -0.437 56.011 56.400 0.080 0.000 0.899 85 E CB 0.861 30.611 29.700 0.084 0.000 1.044 85 E HN 0.561 nan 8.360 nan 0.000 0.420 89 T N -1.414 113.156 114.554 0.027 0.000 2.726 89 T HA 0.407 4.757 4.350 -0.001 0.000 0.294 89 T C 1.886 176.587 174.700 0.003 0.000 1.013 89 T CA 1.156 63.263 62.100 0.012 0.000 0.996 89 T CB 1.278 70.152 68.868 0.011 0.000 1.016 89 T HN 1.593 nan 8.240 nan 0.000 0.529 90 S N -0.615 115.080 115.700 -0.008 0.000 2.382 90 S HA -0.139 4.330 4.470 -0.001 0.000 0.228 90 S C 2.148 176.732 174.600 -0.027 0.000 1.027 90 S CA 1.263 59.452 58.200 -0.018 0.000 0.991 90 S CB -1.177 62.010 63.200 -0.020 0.000 0.823 90 S HN 0.778 nan 8.310 nan 0.000 0.469 91 c N 1.449 120.035 118.600 -0.024 0.000 2.429 91 c HA 0.036 4.606 4.570 -0.001 0.000 0.277 91 c C 2.729 176.801 174.090 -0.030 0.000 1.262 91 c CA 1.081 57.388 56.329 -0.036 0.000 1.733 91 c CB -1.443 41.047 42.510 -0.034 0.000 2.010 91 c HN 0.713 nan 8.230 nan 0.000 0.483 92 E N 0.761 120.964 120.200 0.006 0.000 2.110 92 E HA -0.173 4.176 4.350 -0.001 0.000 0.193 92 E C 1.844 178.418 176.600 -0.043 0.000 0.988 92 E CA 1.096 57.526 56.400 0.050 0.000 0.804 92 E CB -0.167 29.599 29.700 0.109 0.000 0.745 92 E HN 0.604 nan 8.360 nan 0.000 0.458 93 N N 0.830 119.501 118.700 -0.049 0.000 2.084 93 N HA -0.131 4.608 4.740 -0.001 0.000 0.190 93 N C 1.725 177.155 175.510 -0.133 0.000 1.030 93 N CA 1.115 54.114 53.050 -0.085 0.000 0.849 93 N CB -0.216 38.241 38.487 -0.049 0.000 1.012 93 N HN 0.140 nan 8.380 nan 0.000 0.423 94 R N 0.416 120.853 120.500 -0.104 0.000 2.092 94 R HA 0.121 4.460 4.340 -0.001 0.000 0.231 94 R C 2.283 178.505 176.300 -0.130 0.000 1.119 94 R CA 0.649 56.686 56.100 -0.105 0.000 0.970 94 R CB -0.239 30.014 30.300 -0.078 0.000 0.864 94 R HN 0.237 nan 8.270 nan 0.000 0.440 95 I N 0.055 120.540 120.570 -0.142 0.000 2.202 95 I HA -0.349 3.821 4.170 -0.001 0.000 0.242 95 I C 2.706 178.655 176.117 -0.280 0.000 1.091 95 I CA 0.940 62.164 61.300 -0.126 0.000 1.368 95 I CB -0.399 37.570 38.000 -0.052 0.000 1.058 95 I HN 0.313 nan 8.210 nan 0.000 0.410 96 c N 1.277 119.494 118.600 -0.640 0.000 2.413 96 c HA -0.175 4.395 4.570 -0.001 0.000 0.276 96 c C 2.835 176.668 174.090 -0.428 0.000 1.248 96 c CA 1.251 56.982 56.329 -0.997 0.000 1.742 96 c CB -0.962 40.930 42.510 -1.029 0.000 2.017 96 c HN 0.445 nan 8.230 nan 0.000 0.481 97 E N -0.204 119.833 120.200 -0.272 0.000 2.110 97 E HA -0.157 4.192 4.350 -0.001 0.000 0.193 97 E C 2.272 178.784 176.600 -0.147 0.000 0.988 97 E CA 1.479 57.776 56.400 -0.172 0.000 0.804 97 E CB -0.692 28.931 29.700 -0.128 0.000 0.745 97 E HN 0.767 nan 8.360 nan 0.000 0.458 98 c N 1.160 119.676 118.600 -0.140 0.000 2.446 98 c HA -0.108 4.462 4.570 -0.001 0.000 0.277 98 c C 2.241 176.276 174.090 -0.093 0.000 1.275 98 c CA 0.574 56.823 56.329 -0.132 0.000 1.727 98 c CB -0.694 41.730 42.510 -0.143 0.000 2.010 98 c HN 0.384 nan 8.230 nan 0.000 0.486 99 D N 0.583 120.915 120.400 -0.114 0.000 2.117 99 D HA -0.115 4.525 4.640 -0.001 0.000 0.198 99 D C 2.157 178.433 176.300 -0.040 0.000 0.982 99 D CA 0.970 54.873 54.000 -0.162 0.000 0.828 99 D CB -0.484 40.272 40.800 -0.073 0.000 0.967 99 D HN 0.521 nan 8.370 nan 0.000 0.464 100 K N 0.845 121.184 120.400 -0.101 0.000 2.032 100 K HA -0.150 4.169 4.320 -0.001 0.000 0.209 100 K C 2.011 178.552 176.600 -0.098 0.000 1.048 100 K CA 1.443 57.667 56.287 -0.105 0.000 0.927 100 K CB -0.089 32.335 32.500 -0.128 0.000 0.712 100 K HN 0.027 nan 8.250 nan 0.000 0.441 101 A N 1.116 123.870 122.820 -0.110 0.000 1.883 101 A HA -0.151 4.169 4.320 -0.001 0.000 0.217 101 A C 2.372 179.843 177.584 -0.187 0.000 1.186 101 A CA 2.133 54.096 52.037 -0.124 0.000 0.624 101 A CB -0.939 17.991 19.000 -0.116 0.000 0.822 101 A HN 0.536 nan 8.150 nan 0.000 0.444 102 A N -0.270 122.412 122.820 -0.230 0.000 1.902 102 A HA 0.166 4.486 4.320 -0.001 0.000 0.217 102 A C 2.528 179.720 177.584 -0.654 0.000 1.181 102 A CA 2.154 53.883 52.037 -0.513 0.000 0.623 102 A CB -1.083 17.573 19.000 -0.573 0.000 0.818 102 A HN 1.126 nan 8.150 nan 0.000 0.443 103 A N -0.152 122.522 122.820 -0.243 0.000 1.908 103 A HA -0.117 4.202 4.320 -0.001 0.000 0.218 103 A C 2.130 179.660 177.584 -0.090 0.000 1.181 103 A CA 1.640 53.615 52.037 -0.104 0.000 0.627 103 A CB -0.593 18.400 19.000 -0.011 0.000 0.818 103 A HN 0.509 nan 8.150 nan 0.000 0.445 104 I N -1.198 119.306 120.570 -0.110 0.000 2.252 104 I HA -0.253 3.916 4.170 -0.001 0.000 0.245 104 I C 2.665 178.739 176.117 -0.073 0.000 1.102 104 I CA 1.077 62.337 61.300 -0.067 0.000 1.385 104 I CB -0.346 37.616 38.000 -0.064 0.000 1.064 104 I HN 0.555 nan 8.210 nan 0.000 0.414 105 c N 0.857 119.361 118.600 -0.161 0.000 2.429 105 c HA -0.215 4.355 4.570 -0.001 0.000 0.277 105 c C 2.802 176.871 174.090 -0.034 0.000 1.262 105 c CA 0.718 56.962 56.329 -0.141 0.000 1.733 105 c CB -1.071 41.292 42.510 -0.245 0.000 2.010 105 c HN 0.414 nan 8.230 nan 0.000 0.483 106 F N 1.414 121.306 119.950 -0.097 0.000 2.102 106 F HA -0.015 4.511 4.527 -0.002 0.000 0.298 106 F C 2.542 178.322 175.800 -0.033 0.000 1.105 106 F CA 1.886 59.818 58.000 -0.113 0.000 1.239 106 F CB -1.327 37.478 39.000 -0.325 0.000 0.991 106 F HN 0.179 nan 8.300 nan 0.000 0.474 107 R N 0.849 121.442 120.500 0.154 0.000 2.083 107 R HA -0.201 4.139 4.340 -0.001 0.000 0.237 107 R C 2.130 178.476 176.300 0.076 0.000 1.137 107 R CA 1.809 57.963 56.100 0.090 0.000 0.951 107 R CB -0.958 29.372 30.300 0.048 0.000 0.851 107 R HN 0.389 nan 8.270 nan 0.000 0.434 108 Q N -0.427 119.408 119.800 0.059 0.000 2.226 108 Q HA -0.059 4.281 4.340 -0.001 0.000 0.204 108 Q C 0.269 176.309 176.000 0.067 0.000 0.975 108 Q CA 1.518 57.349 55.803 0.046 0.000 0.866 108 Q CB 0.136 28.887 28.738 0.022 0.000 0.915 108 Q HN 0.395 nan 8.270 nan 0.000 0.440 109 N N -0.325 118.437 118.700 0.103 0.000 2.275 109 N HA 0.085 4.825 4.740 -0.001 0.000 0.236 109 N C 0.805 176.407 175.510 0.153 0.000 1.154 109 N CA -0.020 53.101 53.050 0.120 0.000 0.866 109 N CB 0.547 39.111 38.487 0.130 0.000 1.093 109 N HN 0.272 nan 8.380 nan 0.000 0.515 110 L N 0.773 122.078 121.223 0.137 0.000 2.079 110 L HA -0.161 4.179 4.340 -0.001 0.000 0.210 110 L C 1.683 178.631 176.870 0.130 0.000 1.081 110 L CA 1.338 56.257 54.840 0.132 0.000 0.752 110 L CB -0.262 41.840 42.059 0.071 0.000 0.896 110 L HN 0.266 nan 8.230 nan 0.000 0.433 111 N N -1.218 117.542 118.700 0.100 0.000 2.364 111 N HA -0.158 4.582 4.740 -0.001 0.000 0.183 111 N C 1.242 176.820 175.510 0.113 0.000 1.022 111 N CA 1.598 54.702 53.050 0.089 0.000 0.883 111 N CB 0.051 38.577 38.487 0.064 0.000 0.965 111 N HN 0.444 nan 8.380 nan 0.000 0.438 112 T N -3.274 111.362 114.554 0.137 0.000 3.092 112 T HA 0.016 4.366 4.350 -0.001 0.000 0.258 112 T C 0.195 175.016 174.700 0.202 0.000 1.031 112 T CA -0.545 61.642 62.100 0.144 0.000 0.925 112 T CB -0.443 68.494 68.868 0.115 0.000 1.036 112 T HN 0.115 nan 8.240 nan 0.000 0.544 113 Y N 2.902 123.261 120.300 0.098 0.000 2.721 113 Y HA 0.393 4.944 4.550 0.001 0.000 0.329 113 Y C 0.188 176.196 175.900 0.180 0.000 1.211 113 Y CA -0.354 57.816 58.100 0.116 0.000 1.512 113 Y CB 0.295 38.753 38.460 -0.003 0.000 1.249 113 Y HN 0.212 nan 8.280 nan 0.000 0.549 114 S N 5.687 121.410 115.700 0.039 0.000 2.519 114 S HA 0.320 4.789 4.470 -0.001 0.000 0.309 114 S C 0.486 175.038 174.600 -0.080 0.000 1.100 114 S CA -0.897 57.337 58.200 0.056 0.000 1.059 114 S CB 1.003 64.223 63.200 0.033 0.000 1.008 114 S HN 0.866 nan 8.310 nan 0.000 0.478 115 K N 2.749 123.171 120.400 0.036 0.000 2.360 115 K HA -0.093 4.227 4.320 -0.001 0.000 0.201 115 K C 1.787 178.309 176.600 -0.130 0.000 1.046 115 K CA 1.144 57.446 56.287 0.025 0.000 0.945 115 K CB -0.041 32.509 32.500 0.082 0.000 0.750 115 K HN 0.705 nan 8.250 nan 0.000 0.464 116 K N -0.478 119.769 120.400 -0.255 0.000 2.504 116 K HA -0.120 4.200 4.320 -0.001 0.000 0.195 116 K C 0.641 176.975 176.600 -0.444 0.000 1.036 116 K CA 1.155 57.236 56.287 -0.345 0.000 0.984 116 K CB 0.048 32.288 32.500 -0.433 0.000 0.788 116 K HN 0.076 nan 8.250 nan 0.000 0.488 117 Y N 0.784 120.850 120.300 -0.390 0.000 2.458 117 Y HA 0.334 4.883 4.550 -0.001 0.000 0.256 117 Y C 0.597 176.135 175.900 -0.604 0.000 1.159 117 Y CA -0.589 57.114 58.100 -0.662 0.000 1.261 117 Y CB 0.123 37.816 38.460 -1.278 0.000 1.119 117 Y HN -0.024 nan 8.280 nan 0.000 0.524 118 M N 0.430 119.886 119.600 -0.240 0.000 2.238 118 M HA 0.092 4.572 4.480 -0.001 0.000 0.347 118 M C 0.490 176.789 176.300 -0.002 0.000 1.173 118 M CA 0.334 55.592 55.300 -0.069 0.000 1.147 118 M CB 0.440 33.049 32.600 0.015 0.000 1.547 118 M HN 0.205 nan 8.290 nan 0.000 0.455 119 L N 2.263 123.501 121.223 0.026 0.000 3.839 119 L HA -0.287 4.053 4.340 -0.001 0.000 0.416 119 L C -0.555 176.337 176.870 0.037 0.000 1.195 119 L CA -0.002 54.847 54.840 0.015 0.000 0.946 119 L CB -2.218 39.837 42.059 -0.007 0.000 1.891 119 L HN 0.619 nan 8.230 nan 0.000 0.963 120 Y N 3.711 123.964 120.300 -0.078 0.000 2.620 120 Y HA 0.193 4.743 4.550 -0.001 0.000 0.330 120 Y C -0.959 174.907 175.900 -0.056 0.000 1.186 120 Y CA -1.713 56.349 58.100 -0.063 0.000 1.467 120 Y CB 0.536 38.964 38.460 -0.055 0.000 1.262 120 Y HN 0.030 nan 8.280 nan 0.000 0.550 121 P HA -0.024 nan 4.420 nan 0.000 0.271 121 P C -0.210 176.995 177.300 -0.159 0.000 1.216 121 P CA -0.191 62.796 63.100 -0.188 0.000 0.776 121 P CB 0.891 32.578 31.700 -0.023 0.000 0.881 125 L N 1.053 121.807 121.223 -0.781 0.000 2.592 125 L HA 0.249 4.588 4.340 -0.001 0.000 0.227 125 L C 0.054 176.858 176.870 -0.111 0.000 1.127 125 L CA 0.172 54.632 54.840 -0.635 0.000 0.884 125 L CB 0.062 41.629 42.059 -0.820 0.000 1.065 125 L HN 0.282 nan 8.230 nan 0.000 0.457 126 c N 1.721 120.305 118.600 -0.026 0.000 2.138 126 c HA 0.269 4.839 4.570 -0.001 0.000 0.398 126 c C 0.637 174.753 174.090 0.043 0.000 1.029 126 c CA -0.847 55.520 56.329 0.063 0.000 1.426 126 c CB -1.319 41.238 42.510 0.078 0.000 1.652 126 c HN 0.238 nan 8.230 nan 0.000 0.486 127 K N 1.549 121.966 120.400 0.029 0.000 2.164 127 K HA 0.790 5.109 4.320 -0.001 0.000 0.258 127 K C 0.319 176.941 176.600 0.038 0.000 0.951 127 K CA -0.099 56.208 56.287 0.032 0.000 0.844 127 K CB 1.961 34.470 32.500 0.016 0.000 1.099 127 K HN 0.771 nan 8.250 nan 0.000 0.435 128 G N 1.051 109.877 108.800 0.043 0.000 2.343 128 G HA2 -0.056 3.903 3.960 -0.001 0.000 0.465 128 G HA3 -0.056 3.903 3.960 -0.001 0.000 0.465 128 G C -1.710 173.221 174.900 0.051 0.000 1.282 128 G CA -0.845 44.277 45.100 0.037 0.000 0.996 128 G HN 0.404 nan 8.290 nan 0.000 0.521 129 E N -0.424 119.797 120.200 0.034 0.000 2.248 129 E HA 0.748 5.098 4.350 -0.001 0.000 0.267 129 E C -1.013 175.595 176.600 0.014 0.000 0.877 129 E CA -0.688 55.739 56.400 0.045 0.000 0.759 129 E CB 1.829 31.552 29.700 0.037 0.000 1.182 129 E HN 0.682 nan 8.360 nan 0.000 0.418 130 L N 3.361 124.610 121.223 0.044 0.000 2.680 130 L HA 0.294 4.633 4.340 -0.001 0.000 0.260 130 L C -0.460 176.519 176.870 0.181 0.000 0.975 130 L CA -0.367 54.463 54.840 -0.018 0.000 0.920 130 L CB 1.625 43.476 42.059 -0.346 0.000 1.234 130 L HN 0.357 nan 8.230 nan 0.000 0.429 133 c N 0.000 118.679 118.600 0.132 0.000 2.653 133 c HA 0.000 4.570 4.570 -0.001 0.000 0.325 133 c CA 0.000 56.334 56.329 0.008 0.000 1.963 133 c CB 0.000 42.422 42.510 -0.147 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568