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 2fnx_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 0.000 174.688 174.600 0.147 0.000 1.055 1 S CA 0.000 58.239 58.200 0.066 0.000 1.107 1 S CB 0.000 63.203 63.200 0.004 0.000 0.593 2 L N 1.169 122.500 121.223 0.180 0.000 2.081 2 L HA -0.111 4.229 4.340 -0.001 0.000 0.212 2 L C 2.537 179.527 176.870 0.199 0.000 1.080 2 L CA 1.287 56.282 54.840 0.258 0.000 0.754 2 L CB -0.661 41.534 42.059 0.226 0.000 0.893 2 L HN 0.686 nan 8.230 nan 0.000 0.433 3 L N 0.283 121.574 121.223 0.114 0.000 1.978 3 L HA -0.299 4.041 4.340 -0.001 0.000 0.218 3 L C 2.506 179.429 176.870 0.089 0.000 1.075 3 L CA 2.194 57.079 54.840 0.075 0.000 0.767 3 L CB -0.346 41.728 42.059 0.026 0.000 0.890 3 L HN 0.317 nan 8.230 nan 0.000 0.434 4 E N -0.630 119.603 120.200 0.056 0.000 2.015 4 E HA -0.244 4.105 4.350 -0.001 0.000 0.191 4 E C 1.829 178.589 176.600 0.266 0.000 0.991 4 E CA 1.279 57.736 56.400 0.096 0.000 0.802 4 E CB -0.523 29.035 29.700 -0.237 0.000 0.759 4 E HN 0.376 nan 8.360 nan 0.000 0.447 5 F N 1.134 121.176 119.950 0.153 0.000 2.085 5 F HA -0.226 4.301 4.527 -0.001 0.000 0.299 5 F C 2.098 177.958 175.800 0.100 0.000 1.096 5 F CA 1.996 60.091 58.000 0.158 0.000 1.227 5 F CB -0.922 38.201 39.000 0.205 0.000 0.983 5 F HN 0.087 nan 8.300 nan 0.000 0.482 6 G N -0.650 108.199 108.800 0.083 0.000 2.448 6 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.218 6 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.218 6 G C 1.691 176.585 174.900 -0.010 0.000 1.135 6 G CA 0.748 45.822 45.100 -0.044 0.000 0.784 6 G HN 0.482 nan 8.290 nan 0.000 0.543 7 K N -0.299 120.138 120.400 0.062 0.000 2.186 7 K HA 0.189 4.509 4.320 -0.001 0.000 0.202 7 K C 2.260 178.919 176.600 0.098 0.000 1.052 7 K CA 0.559 56.894 56.287 0.080 0.000 0.965 7 K CB -0.234 32.329 32.500 0.105 0.000 0.746 7 K HN 0.287 nan 8.250 nan 0.000 0.457 8 M N 0.980 120.647 119.600 0.111 0.000 2.117 8 M HA -0.141 4.338 4.480 -0.001 0.000 0.262 8 M C 1.575 177.848 176.300 -0.044 0.000 1.065 8 M CA 1.247 56.575 55.300 0.046 0.000 1.114 8 M CB 0.036 32.616 32.600 -0.033 0.000 1.361 8 M HN 0.120 nan 8.290 nan 0.000 0.408 9 I N 0.700 121.181 120.570 -0.148 0.000 2.099 9 I HA -0.282 3.888 4.170 -0.001 0.000 0.239 9 I C 2.474 178.542 176.117 -0.082 0.000 1.066 9 I CA 1.262 62.445 61.300 -0.194 0.000 1.324 9 I CB -1.895 35.895 38.000 -0.349 0.000 1.037 9 I HN 0.411 nan 8.210 nan 0.000 0.401 10 L N 1.328 122.522 121.223 -0.048 0.000 2.043 10 L HA -0.221 4.118 4.340 -0.001 0.000 0.212 10 L C 2.353 179.226 176.870 0.004 0.000 1.075 10 L CA 1.908 56.741 54.840 -0.012 0.000 0.752 10 L CB -0.859 41.201 42.059 0.002 0.000 0.891 10 L HN 0.293 nan 8.230 nan 0.000 0.432 11 E N -0.998 119.216 120.200 0.024 0.000 2.150 11 E HA -0.230 4.120 4.350 -0.001 0.000 0.193 11 E C 1.962 178.578 176.600 0.026 0.000 0.985 11 E CA 1.104 57.528 56.400 0.040 0.000 0.814 11 E CB 0.061 29.812 29.700 0.084 0.000 0.752 11 E HN 0.574 nan 8.360 nan 0.000 0.466 12 E N 0.025 120.232 120.200 0.011 0.000 2.057 12 E HA -0.081 4.268 4.350 -0.001 0.000 0.190 12 E C 2.055 178.660 176.600 0.008 0.000 0.969 12 E CA 1.738 58.143 56.400 0.008 0.000 0.812 12 E CB 0.114 29.811 29.700 -0.005 0.000 0.777 12 E HN 0.238 nan 8.360 nan 0.000 0.455 13 T N -2.859 111.696 114.554 0.002 0.000 3.037 13 T HA 0.431 4.780 4.350 -0.001 0.000 0.251 13 T C 1.008 175.698 174.700 -0.017 0.000 1.079 13 T CA 0.329 62.432 62.100 0.006 0.000 1.067 13 T CB 0.165 69.050 68.868 0.029 0.000 0.948 13 T HN 0.372 nan 8.240 nan 0.000 0.496 17 L N 2.211 123.410 121.223 -0.039 0.000 2.360 17 L HA 0.201 4.540 4.340 -0.001 0.000 0.276 17 L C 1.498 178.384 176.870 0.026 0.000 1.121 17 L CA 0.165 55.002 54.840 -0.006 0.000 0.845 17 L CB 1.159 43.214 42.059 -0.007 0.000 1.143 17 L HN 0.977 nan 8.230 nan 0.000 0.452 18 A N 5.055 127.904 122.820 0.049 0.000 1.892 18 A HA -0.095 4.224 4.320 -0.001 0.000 0.218 18 A C 1.028 178.674 177.584 0.102 0.000 1.188 18 A CA 1.213 53.302 52.037 0.087 0.000 0.631 18 A CB -0.498 18.488 19.000 -0.023 0.000 0.822 18 A HN 0.606 nan 8.150 nan 0.000 0.447 19 I N -0.122 120.492 120.570 0.073 0.000 2.325 19 I HA 0.333 4.502 4.170 -0.001 0.000 0.291 19 I C -1.659 174.487 176.117 0.049 0.000 1.019 19 I CA -0.899 60.448 61.300 0.079 0.000 1.302 19 I CB 1.692 39.738 38.000 0.077 0.000 1.401 19 I HN 0.157 nan 8.210 nan 0.000 0.485 20 P HA -0.210 nan 4.420 nan 0.000 0.535 20 P C 1.051 178.366 177.300 0.025 0.000 0.455 20 P CA 0.813 63.934 63.100 0.034 0.000 2.509 20 P CB -0.726 30.981 31.700 0.013 0.000 1.141 21 S N -2.321 113.350 115.700 -0.049 0.000 2.368 21 S HA -0.074 4.396 4.470 -0.001 0.000 0.224 21 S C 1.285 175.683 174.600 -0.336 0.000 1.029 21 S CA 1.690 59.771 58.200 -0.198 0.000 0.988 21 S CB -0.513 62.426 63.200 -0.436 0.000 0.838 21 S HN 0.299 nan 8.310 nan 0.000 0.462 22 Y N 0.596 120.890 120.300 -0.010 0.000 2.500 22 Y HA 0.263 4.811 4.550 -0.003 0.000 0.246 22 Y C 2.167 178.119 175.900 0.087 0.000 1.146 22 Y CA -0.145 57.921 58.100 -0.056 0.000 1.230 22 Y CB 0.040 38.303 38.460 -0.327 0.000 1.214 22 Y HN 0.274 nan 8.280 nan 0.000 0.526 23 S N -0.872 114.955 115.700 0.212 0.000 2.496 23 S HA 0.001 4.471 4.470 -0.001 0.000 0.224 23 S C 1.026 175.765 174.600 0.232 0.000 0.996 23 S CA 0.580 58.914 58.200 0.225 0.000 0.927 23 S CB -0.221 63.083 63.200 0.174 0.000 0.774 23 S HN 0.217 nan 8.310 nan 0.000 0.524 24 S N -0.496 115.334 115.700 0.216 0.000 2.686 24 S HA 0.356 4.826 4.470 -0.001 0.000 0.223 24 S C -0.867 173.864 174.600 0.217 0.000 0.885 24 S CA -0.803 57.515 58.200 0.197 0.000 1.115 24 S CB -0.750 62.520 63.200 0.117 0.000 1.459 24 S HN 0.410 nan 8.310 nan 0.000 0.444 25 Y N 2.310 122.677 120.300 0.112 0.000 2.361 25 Y HA 0.599 5.149 4.550 -0.001 0.000 0.332 25 Y C 1.149 177.082 175.900 0.054 0.000 1.101 25 Y CA 1.186 59.319 58.100 0.054 0.000 1.137 25 Y CB 0.875 39.328 38.460 -0.012 0.000 1.207 25 Y HN 0.763 nan 8.280 nan 0.000 0.463 26 G N 2.721 111.328 108.800 -0.322 0.000 2.582 26 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.300 26 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.300 26 G C 0.827 175.715 174.900 -0.020 0.000 1.300 26 G CA 0.334 45.219 45.100 -0.359 0.000 0.959 26 G HN 0.906 nan 8.290 nan 0.000 0.548 27 c N -1.948 116.661 118.600 0.015 0.000 2.611 27 c HA 0.388 4.957 4.570 -0.001 0.000 0.282 27 c C 2.106 176.137 174.090 -0.098 0.000 1.321 27 c CA 1.280 57.616 56.329 0.013 0.000 1.747 27 c CB -0.883 41.605 42.510 -0.037 0.000 2.124 27 c HN 0.504 nan 8.230 nan 0.000 0.531 28 Y N -1.097 119.327 120.300 0.207 0.000 2.430 28 Y HA 0.235 4.784 4.550 -0.002 0.000 0.248 28 Y C 1.303 177.369 175.900 0.277 0.000 1.108 28 Y CA -0.202 58.049 58.100 0.251 0.000 1.264 28 Y CB 0.033 38.666 38.460 0.288 0.000 1.172 28 Y HN 0.117 nan 8.280 nan 0.000 0.520 29 c N 1.825 120.682 118.600 0.428 0.000 2.345 29 c HA 0.552 5.122 4.570 -0.001 0.000 0.349 29 c C 1.555 175.873 174.090 0.380 0.000 1.130 29 c CA 0.524 57.106 56.329 0.421 0.000 1.574 29 c CB -1.074 41.704 42.510 0.448 0.000 2.108 29 c HN 0.905 nan 8.230 nan 0.000 0.516 30 G N 1.884 110.909 108.800 0.376 0.000 2.307 30 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.210 30 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.210 30 G C 0.142 175.334 174.900 0.486 0.000 1.005 30 G CA 0.208 45.543 45.100 0.391 0.000 0.634 30 G HN 0.595 nan 8.290 nan 0.000 0.496 31 W N 1.291 122.678 121.300 0.145 0.000 1.526 31 W HA 0.514 5.173 4.660 -0.003 0.000 0.218 31 W C 1.303 177.856 176.519 0.057 0.000 0.797 31 W CA -0.051 57.353 57.345 0.098 0.000 0.997 31 W CB 0.295 29.798 29.460 0.073 0.000 0.926 31 W HN 0.760 nan 8.180 nan 0.000 0.483 32 G N 1.376 110.254 108.800 0.130 0.000 2.707 32 G HA2 0.220 4.180 3.960 -0.001 0.000 0.275 32 G HA3 0.220 4.180 3.960 -0.001 0.000 0.275 32 G C 0.897 175.778 174.900 -0.032 0.000 0.494 32 G CA 1.111 46.214 45.100 0.005 0.000 1.110 32 G HN 0.551 nan 8.290 nan 0.000 0.236 33 G N 1.889 110.619 108.800 -0.118 0.000 3.069 33 G HA2 0.345 4.304 3.960 -0.001 0.000 0.170 33 G HA3 0.345 4.304 3.960 -0.001 0.000 0.170 33 G C 0.271 175.182 174.900 0.019 0.000 1.494 33 G CA 0.473 45.571 45.100 -0.003 0.000 0.737 33 G HN 0.906 nan 8.290 nan 0.000 0.992 34 K N -0.998 119.314 120.400 -0.146 0.000 2.614 34 K HA 0.644 4.963 4.320 -0.001 0.000 0.293 34 K C 0.074 176.642 176.600 -0.053 0.000 1.045 34 K CA -0.486 55.805 56.287 0.006 0.000 0.880 34 K CB 1.549 34.079 32.500 0.050 0.000 1.552 34 K HN 1.384 nan 8.250 nan 0.000 0.404 35 G N 0.016 108.883 108.800 0.113 0.000 2.660 35 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.247 35 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.247 35 G C -1.112 173.915 174.900 0.212 0.000 1.328 35 G CA -0.566 44.603 45.100 0.116 0.000 0.884 35 G HN 0.603 nan 8.290 nan 0.000 0.531 36 T N 3.082 117.700 114.554 0.107 0.000 2.767 36 T HA 0.614 4.964 4.350 -0.001 0.000 0.284 36 T C -2.308 172.408 174.700 0.026 0.000 0.973 36 T CA -0.602 61.505 62.100 0.012 0.000 0.996 36 T CB 1.741 70.590 68.868 -0.032 0.000 0.927 36 T HN 0.514 nan 8.240 nan 0.000 0.456 37 P HA 0.157 nan 4.420 nan 0.000 0.268 37 P C 0.677 177.898 177.300 -0.132 0.000 1.205 37 P CA -0.450 62.644 63.100 -0.011 0.000 0.771 37 P CB 0.638 32.259 31.700 -0.131 0.000 0.858 38 K N 1.438 121.686 120.400 -0.253 0.000 2.418 38 K HA 0.059 4.378 4.320 -0.001 0.000 0.195 38 K C 0.266 176.623 176.600 -0.405 0.000 1.035 38 K CA 0.924 56.942 56.287 -0.448 0.000 1.003 38 K CB -0.324 31.607 32.500 -0.948 0.000 0.793 38 K HN 0.631 nan 8.250 nan 0.000 0.494 39 D N -2.609 117.641 120.400 -0.249 0.000 2.692 39 D HA 0.278 4.917 4.640 -0.001 0.000 0.290 39 D C 0.628 176.911 176.300 -0.029 0.000 1.281 39 D CA -0.119 53.806 54.000 -0.124 0.000 0.804 39 D CB 0.304 41.038 40.800 -0.109 0.000 1.331 39 D HN -0.146 nan 8.370 nan 0.000 0.432 40 A N 0.306 123.130 122.820 0.006 0.000 1.899 40 A HA -0.342 3.978 4.320 -0.001 0.000 0.230 40 A C 1.999 179.638 177.584 0.092 0.000 1.593 40 A CA 3.694 55.759 52.037 0.047 0.000 0.728 40 A CB -1.867 17.168 19.000 0.058 0.000 0.848 40 A HN 0.692 nan 8.150 nan 0.000 0.490 41 T N -1.142 113.479 114.554 0.113 0.000 2.788 41 T HA -0.122 4.227 4.350 -0.001 0.000 0.268 41 T C 1.680 176.508 174.700 0.213 0.000 1.044 41 T CA 1.634 63.831 62.100 0.162 0.000 1.139 41 T CB -0.417 68.377 68.868 -0.123 0.000 0.867 41 T HN 0.599 nan 8.240 nan 0.000 0.454 42 D N 0.559 121.071 120.400 0.188 0.000 2.219 42 D HA 0.004 4.644 4.640 -0.001 0.000 0.205 42 D C 2.342 178.756 176.300 0.191 0.000 0.970 42 D CA 0.759 54.901 54.000 0.236 0.000 0.851 42 D CB 0.015 40.890 40.800 0.125 0.000 0.943 42 D HN 0.241 nan 8.370 nan 0.000 0.488 43 R N -0.684 119.876 120.500 0.099 0.000 2.115 43 R HA -0.004 4.335 4.340 -0.001 0.000 0.226 43 R C 2.463 178.826 176.300 0.106 0.000 1.100 43 R CA 0.796 56.932 56.100 0.060 0.000 0.980 43 R CB -0.362 29.934 30.300 -0.006 0.000 0.875 43 R HN 0.274 nan 8.270 nan 0.000 0.445 44 c N -0.130 118.523 118.600 0.088 0.000 2.413 44 c HA -0.175 4.394 4.570 -0.001 0.000 0.276 44 c C 2.866 176.972 174.090 0.026 0.000 1.248 44 c CA 0.379 56.703 56.329 -0.009 0.000 1.742 44 c CB -0.847 41.603 42.510 -0.100 0.000 2.017 44 c HN 0.614 nan 8.230 nan 0.000 0.481 45 c N -0.268 118.445 118.600 0.189 0.000 2.440 45 c HA -0.092 4.477 4.570 -0.001 0.000 0.278 45 c C 2.423 176.625 174.090 0.187 0.000 1.295 45 c CA 0.825 57.307 56.329 0.255 0.000 1.738 45 c CB -1.632 41.121 42.510 0.406 0.000 1.987 45 c HN 0.680 nan 8.230 nan 0.000 0.492 46 F N 1.633 121.558 119.950 -0.042 0.000 2.102 46 F HA -0.153 4.373 4.527 -0.001 0.000 0.298 46 F C 2.211 177.897 175.800 -0.189 0.000 1.105 46 F CA 1.818 59.642 58.000 -0.294 0.000 1.239 46 F CB -0.406 38.252 39.000 -0.570 0.000 0.991 46 F HN 0.019 nan 8.300 nan 0.000 0.474 47 V N 0.231 120.114 119.914 -0.052 0.000 2.515 47 V HA -0.304 3.815 4.120 -0.001 0.000 0.250 47 V C 2.503 178.472 176.094 -0.207 0.000 1.058 47 V CA 2.200 64.413 62.300 -0.146 0.000 1.064 47 V CB -1.040 30.759 31.823 -0.041 0.000 0.675 47 V HN 0.534 nan 8.190 nan 0.000 0.461 48 H N 0.199 119.107 119.070 -0.269 0.000 2.326 48 H HA -0.158 4.397 4.556 -0.001 0.000 0.301 48 H C 2.112 177.159 175.328 -0.469 0.000 1.081 48 H CA 1.907 57.725 56.048 -0.383 0.000 1.334 48 H CB 0.131 29.677 29.762 -0.360 0.000 1.385 48 H HN 0.381 nan 8.280 nan 0.000 0.504 49 D N 0.040 120.230 120.400 -0.350 0.000 2.149 49 D HA -0.138 4.502 4.640 -0.001 0.000 0.198 49 D C 2.449 178.544 176.300 -0.343 0.000 0.990 49 D CA 0.981 54.788 54.000 -0.322 0.000 0.839 49 D CB -0.657 40.074 40.800 -0.115 0.000 0.948 49 D HN 0.342 nan 8.370 nan 0.000 0.460 50 c N -0.163 118.170 118.600 -0.446 0.000 2.435 50 c HA -0.089 4.481 4.570 -0.001 0.000 0.279 50 c C 2.990 176.926 174.090 -0.256 0.000 1.321 50 c CA -0.077 56.022 56.329 -0.383 0.000 1.752 50 c CB -0.925 41.295 42.510 -0.482 0.000 1.959 50 c HN 0.490 nan 8.230 nan 0.000 0.500 51 c N -0.317 118.110 118.600 -0.289 0.000 2.446 51 c HA -0.093 4.477 4.570 -0.001 0.000 0.277 51 c C 2.636 176.664 174.090 -0.103 0.000 1.275 51 c CA 0.884 57.084 56.329 -0.215 0.000 1.727 51 c CB -1.409 40.936 42.510 -0.275 0.000 2.010 51 c HN 0.645 nan 8.230 nan 0.000 0.486 52 Y N 1.338 121.427 120.300 -0.352 0.000 2.224 52 Y HA 0.019 4.567 4.550 -0.002 0.000 0.289 52 Y C 2.698 178.478 175.900 -0.201 0.000 1.146 52 Y CA 1.277 59.205 58.100 -0.288 0.000 1.182 52 Y CB -1.548 36.728 38.460 -0.307 0.000 0.983 52 Y HN 0.418 nan 8.280 nan 0.000 0.524 53 G N 0.138 108.922 108.800 -0.027 0.000 2.475 53 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.220 53 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.220 53 G C 1.457 176.318 174.900 -0.065 0.000 1.125 53 G CA 0.977 46.039 45.100 -0.062 0.000 0.755 53 G HN 0.322 nan 8.290 nan 0.000 0.565 54 N N 0.258 118.915 118.700 -0.071 0.000 2.515 54 N HA 0.063 4.802 4.740 -0.001 0.000 0.191 54 N C 0.339 175.813 175.510 -0.062 0.000 1.182 54 N CA 0.343 53.354 53.050 -0.065 0.000 0.879 54 N CB 0.194 38.640 38.487 -0.069 0.000 0.984 54 N HN 0.302 nan 8.380 nan 0.000 0.453 55 L N 1.274 122.457 121.223 -0.067 0.000 2.637 55 L HA 0.369 4.708 4.340 -0.001 0.000 0.241 55 L C -2.261 174.561 176.870 -0.080 0.000 1.398 55 L CA -1.531 53.263 54.840 -0.078 0.000 0.895 55 L CB 1.017 43.014 42.059 -0.102 0.000 1.183 55 L HN -0.234 nan 8.230 nan 0.000 0.497 68 P HA -0.194 nan 4.420 nan 0.000 0.215 68 P C 1.212 178.380 177.300 -0.219 0.000 1.163 68 P CA 1.768 64.541 63.100 -0.545 0.000 0.894 68 P CB 0.429 31.173 31.700 -1.594 0.000 0.791 69 K N -0.751 119.578 120.400 -0.120 0.000 2.209 69 K HA -0.059 4.261 4.320 -0.001 0.000 0.204 69 K C 2.135 178.756 176.600 0.034 0.000 1.048 69 K CA 1.794 58.100 56.287 0.032 0.000 0.940 69 K CB -0.356 32.176 32.500 0.053 0.000 0.729 69 K HN 0.248 nan 8.250 nan 0.000 0.451 70 S N -0.363 115.335 115.700 -0.003 0.000 2.554 70 S HA 0.012 4.481 4.470 -0.001 0.000 0.227 70 S C 0.279 174.879 174.600 -0.000 0.000 1.050 70 S CA -0.435 57.767 58.200 0.004 0.000 0.927 70 S CB 0.238 63.438 63.200 -0.001 0.000 0.859 70 S HN 0.053 nan 8.310 nan 0.000 0.494 71 D N 2.775 123.173 120.400 -0.004 0.000 2.317 71 D HA 0.223 4.862 4.640 -0.001 0.000 0.252 71 D C -0.302 176.018 176.300 0.034 0.000 1.174 71 D CA -0.114 53.894 54.000 0.013 0.000 0.866 71 D CB 0.764 41.569 40.800 0.009 0.000 1.127 71 D HN 0.310 nan 8.370 nan 0.000 0.467 72 R N 3.314 123.818 120.500 0.008 0.000 2.404 72 R HA 0.357 4.697 4.340 -0.001 0.000 0.291 72 R C -0.321 175.990 176.300 0.018 0.000 1.025 72 R CA -0.657 55.408 56.100 -0.059 0.000 0.991 72 R CB 0.869 31.124 30.300 -0.076 0.000 1.053 72 R HN 0.478 nan 8.270 nan 0.000 0.479 73 Y N -1.186 119.156 120.300 0.070 0.000 2.659 73 Y HA 0.618 5.170 4.550 0.004 0.000 0.333 73 Y C -0.634 175.330 175.900 0.107 0.000 1.064 73 Y CA -1.453 56.693 58.100 0.076 0.000 1.141 73 Y CB 1.228 39.737 38.460 0.081 0.000 1.316 73 Y HN 0.127 nan 8.280 nan 0.000 0.509 74 K N 1.181 121.777 120.400 0.325 0.000 2.316 74 K HA 0.413 4.732 4.320 -0.001 0.000 0.251 74 K C -1.793 175.012 176.600 0.342 0.000 0.934 74 K CA -0.734 55.670 56.287 0.194 0.000 0.802 74 K CB 2.565 35.113 32.500 0.080 0.000 1.171 74 K HN 0.949 nan 8.250 nan 0.000 0.426 75 Y N -0.854 119.548 120.300 0.170 0.000 2.588 75 Y HA 0.608 5.159 4.550 0.002 0.000 0.343 75 Y C -1.065 174.889 175.900 0.090 0.000 1.065 75 Y CA -1.221 56.969 58.100 0.150 0.000 1.038 75 Y CB 1.524 40.112 38.460 0.214 0.000 1.297 75 Y HN 0.553 nan 8.280 nan 0.000 0.467 76 K N 1.228 121.748 120.400 0.201 0.000 2.433 76 K HA 0.728 5.047 4.320 -0.001 0.000 0.252 76 K C -1.460 175.249 176.600 0.182 0.000 1.015 76 K CA -1.326 55.011 56.287 0.083 0.000 0.860 76 K CB 2.553 35.077 32.500 0.040 0.000 1.359 76 K HN 0.805 nan 8.250 nan 0.000 0.452 77 R N 1.360 121.928 120.500 0.113 0.000 2.360 77 R HA 0.233 4.573 4.340 -0.001 0.000 0.318 77 R C 0.613 176.951 176.300 0.064 0.000 0.950 77 R CA -0.610 55.557 56.100 0.111 0.000 0.837 77 R CB 1.698 32.065 30.300 0.112 0.000 1.165 77 R HN 0.425 nan 8.270 nan 0.000 0.458 78 V N 2.807 122.755 119.914 0.057 0.000 2.270 78 V HA -0.232 3.888 4.120 -0.001 0.000 0.245 78 V C 1.125 177.238 176.094 0.031 0.000 1.043 78 V CA 2.077 64.400 62.300 0.038 0.000 1.014 78 V CB -0.340 31.503 31.823 0.033 0.000 0.645 78 V HN 0.795 nan 8.190 nan 0.000 0.447 79 N N -2.066 116.654 118.700 0.033 0.000 3.400 79 N HA 0.168 4.907 4.740 -0.001 0.000 0.246 79 N C 1.512 177.041 175.510 0.032 0.000 1.034 79 N CA 0.640 53.707 53.050 0.028 0.000 1.158 79 N CB 0.634 39.133 38.487 0.021 0.000 1.349 79 N HN 0.319 nan 8.380 nan 0.000 0.865 80 G N 0.048 108.866 108.800 0.031 0.000 2.781 80 G HA2 0.464 4.423 3.960 -0.001 0.000 0.208 80 G HA3 0.464 4.423 3.960 -0.001 0.000 0.208 80 G C 0.130 175.054 174.900 0.039 0.000 1.099 80 G CA 0.132 45.252 45.100 0.033 0.000 0.776 80 G HN 0.419 nan 8.290 nan 0.000 0.532 81 A N 0.461 123.303 122.820 0.037 0.000 2.462 81 A HA 0.561 4.880 4.320 -0.001 0.000 0.243 81 A C -0.118 177.501 177.584 0.060 0.000 1.076 81 A CA 0.009 52.068 52.037 0.036 0.000 0.773 81 A CB 0.182 19.198 19.000 0.028 0.000 1.010 81 A HN 0.257 nan 8.150 nan 0.000 0.493 82 I N 2.188 122.784 120.570 0.044 0.000 2.365 82 I HA 0.345 4.515 4.170 -0.001 0.000 0.291 82 I C -0.706 175.447 176.117 0.060 0.000 1.004 82 I CA -0.300 61.035 61.300 0.060 0.000 1.311 82 I CB 1.581 39.562 38.000 -0.031 0.000 1.401 82 I HN 0.283 nan 8.210 nan 0.000 0.491 83 V N 5.907 125.892 119.914 0.118 0.000 2.482 83 V HA 0.223 4.342 4.120 -0.001 0.000 0.295 83 V C -0.345 175.829 176.094 0.133 0.000 1.026 83 V CA -0.713 61.641 62.300 0.091 0.000 0.856 83 V CB 1.554 33.424 31.823 0.079 0.000 1.001 83 V HN 0.794 nan 8.190 nan 0.000 0.424 84 c N 4.320 122.967 118.600 0.079 0.000 2.576 84 c HA 0.349 4.918 4.570 -0.001 0.000 0.401 84 c C 0.901 175.043 174.090 0.087 0.000 1.314 84 c CA -0.490 55.894 56.329 0.091 0.000 1.855 84 c CB -0.668 41.832 42.510 -0.017 0.000 2.537 84 c HN 0.842 nan 8.230 nan 0.000 0.578 85 E N 1.642 121.918 120.200 0.126 0.000 2.343 85 E HA 0.181 4.531 4.350 -0.001 0.000 0.269 85 E C 0.206 176.847 176.600 0.070 0.000 1.047 85 E CA -0.281 56.172 56.400 0.088 0.000 0.874 85 E CB 0.841 30.594 29.700 0.089 0.000 1.033 85 E HN 0.544 nan 8.360 nan 0.000 0.409 89 T N -1.045 113.524 114.554 0.024 0.000 2.788 89 T HA 0.436 4.785 4.350 -0.001 0.000 0.287 89 T C 1.964 176.664 174.700 0.000 0.000 1.007 89 T CA 1.046 63.152 62.100 0.009 0.000 1.005 89 T CB 1.275 70.148 68.868 0.008 0.000 1.012 89 T HN 1.568 nan 8.240 nan 0.000 0.530 90 S N -0.199 115.495 115.700 -0.010 0.000 2.383 90 S HA -0.162 4.308 4.470 -0.001 0.000 0.229 90 S C 2.179 176.760 174.600 -0.031 0.000 1.030 90 S CA 1.096 59.284 58.200 -0.021 0.000 1.002 90 S CB -1.424 61.762 63.200 -0.023 0.000 0.829 90 S HN 0.802 nan 8.310 nan 0.000 0.467 91 c N 1.931 120.513 118.600 -0.029 0.000 2.432 91 c HA -0.021 4.549 4.570 -0.001 0.000 0.277 91 c C 2.896 176.962 174.090 -0.039 0.000 1.249 91 c CA 1.144 57.447 56.329 -0.043 0.000 1.725 91 c CB -1.402 41.082 42.510 -0.042 0.000 2.028 91 c HN 0.687 nan 8.230 nan 0.000 0.477 92 E N 0.753 120.952 120.200 -0.001 0.000 2.118 92 E HA -0.176 4.174 4.350 -0.001 0.000 0.195 92 E C 1.860 178.437 176.600 -0.039 0.000 0.992 92 E CA 1.220 57.646 56.400 0.044 0.000 0.804 92 E CB -0.138 29.624 29.700 0.104 0.000 0.741 92 E HN 0.623 nan 8.360 nan 0.000 0.458 93 N N 0.615 119.287 118.700 -0.046 0.000 2.142 93 N HA -0.105 4.635 4.740 -0.001 0.000 0.186 93 N C 1.664 177.095 175.510 -0.130 0.000 1.023 93 N CA 1.006 54.008 53.050 -0.080 0.000 0.852 93 N CB -0.184 38.277 38.487 -0.044 0.000 0.998 93 N HN 0.122 nan 8.380 nan 0.000 0.424 94 R N 0.356 120.793 120.500 -0.106 0.000 2.148 94 R HA 0.177 4.516 4.340 -0.001 0.000 0.223 94 R C 2.132 178.347 176.300 -0.143 0.000 1.088 94 R CA 0.496 56.529 56.100 -0.111 0.000 0.985 94 R CB -0.116 30.134 30.300 -0.083 0.000 0.880 94 R HN 0.231 nan 8.270 nan 0.000 0.451 95 I N -0.240 120.230 120.570 -0.167 0.000 2.286 95 I HA -0.289 3.881 4.170 -0.001 0.000 0.245 95 I C 2.576 178.491 176.117 -0.337 0.000 1.104 95 I CA 0.710 61.908 61.300 -0.171 0.000 1.397 95 I CB -0.326 37.611 38.000 -0.105 0.000 1.072 95 I HN 0.283 nan 8.210 nan 0.000 0.417 96 c N 1.324 119.521 118.600 -0.672 0.000 2.413 96 c HA -0.167 4.402 4.570 -0.001 0.000 0.277 96 c C 2.792 176.623 174.090 -0.432 0.000 1.265 96 c CA 1.219 56.939 56.329 -1.015 0.000 1.752 96 c CB -0.935 40.968 42.510 -1.012 0.000 1.998 96 c HN 0.437 nan 8.230 nan 0.000 0.489 97 E N -0.285 119.758 120.200 -0.262 0.000 2.150 97 E HA -0.138 4.212 4.350 -0.001 0.000 0.193 97 E C 2.253 178.775 176.600 -0.132 0.000 0.985 97 E CA 1.436 57.739 56.400 -0.162 0.000 0.814 97 E CB -0.567 29.062 29.700 -0.118 0.000 0.752 97 E HN 0.771 nan 8.360 nan 0.000 0.466 98 c N 1.173 119.698 118.600 -0.125 0.000 2.440 98 c HA -0.087 4.482 4.570 -0.001 0.000 0.278 98 c C 2.200 176.263 174.090 -0.045 0.000 1.295 98 c CA 0.387 56.653 56.329 -0.104 0.000 1.738 98 c CB -0.643 41.793 42.510 -0.124 0.000 1.987 98 c HN 0.359 nan 8.230 nan 0.000 0.492 99 D N 0.673 121.038 120.400 -0.058 0.000 2.123 99 D HA -0.101 4.538 4.640 -0.001 0.000 0.200 99 D C 2.162 178.482 176.300 0.035 0.000 0.976 99 D CA 0.934 54.929 54.000 -0.008 0.000 0.831 99 D CB -0.455 40.405 40.800 0.100 0.000 0.974 99 D HN 0.516 nan 8.370 nan 0.000 0.469 100 K N 0.890 121.249 120.400 -0.069 0.000 2.063 100 K HA -0.159 4.160 4.320 -0.001 0.000 0.208 100 K C 1.963 178.509 176.600 -0.090 0.000 1.048 100 K CA 1.472 57.702 56.287 -0.095 0.000 0.928 100 K CB -0.061 32.368 32.500 -0.117 0.000 0.713 100 K HN 0.025 nan 8.250 nan 0.000 0.442 101 A N 1.159 123.924 122.820 -0.092 0.000 1.865 101 A HA -0.126 4.194 4.320 -0.001 0.000 0.217 101 A C 2.412 179.888 177.584 -0.181 0.000 1.191 101 A CA 2.049 54.019 52.037 -0.111 0.000 0.623 101 A CB -1.065 17.877 19.000 -0.097 0.000 0.826 101 A HN 0.524 nan 8.150 nan 0.000 0.444 102 A N -0.291 122.399 122.820 -0.216 0.000 1.940 102 A HA 0.102 4.421 4.320 -0.001 0.000 0.219 102 A C 2.492 179.631 177.584 -0.741 0.000 1.176 102 A CA 2.336 54.062 52.037 -0.518 0.000 0.631 102 A CB -0.986 17.682 19.000 -0.553 0.000 0.814 102 A HN 1.087 nan 8.150 nan 0.000 0.446 103 A N -0.156 122.469 122.820 -0.325 0.000 1.873 103 A HA -0.008 4.312 4.320 -0.001 0.000 0.215 103 A C 2.056 179.562 177.584 -0.130 0.000 1.186 103 A CA 1.486 53.409 52.037 -0.191 0.000 0.616 103 A CB -0.457 18.491 19.000 -0.087 0.000 0.823 103 A HN 0.391 nan 8.150 nan 0.000 0.442 104 I N -0.320 120.177 120.570 -0.123 0.000 2.142 104 I HA -0.263 3.907 4.170 -0.001 0.000 0.240 104 I C 2.782 178.849 176.117 -0.083 0.000 1.078 104 I CA 1.301 62.556 61.300 -0.076 0.000 1.343 104 I CB -1.509 36.449 38.000 -0.070 0.000 1.046 104 I HN 0.523 nan 8.210 nan 0.000 0.405 105 c N 0.869 119.371 118.600 -0.163 0.000 2.403 105 c HA -0.240 4.329 4.570 -0.001 0.000 0.277 105 c C 2.886 176.947 174.090 -0.047 0.000 1.248 105 c CA 0.660 56.901 56.329 -0.147 0.000 1.762 105 c CB -1.249 41.121 42.510 -0.233 0.000 2.014 105 c HN 0.377 nan 8.230 nan 0.000 0.486 106 F N 1.213 121.103 119.950 -0.100 0.000 2.186 106 F HA 0.041 4.567 4.527 -0.002 0.000 0.299 106 F C 2.499 178.278 175.800 -0.035 0.000 1.090 106 F CA 1.742 59.676 58.000 -0.111 0.000 1.307 106 F CB -1.130 37.666 39.000 -0.340 0.000 1.019 106 F HN 0.207 nan 8.300 nan 0.000 0.489 107 R N 0.855 121.442 120.500 0.145 0.000 2.092 107 R HA -0.168 4.171 4.340 -0.001 0.000 0.231 107 R C 2.001 178.343 176.300 0.070 0.000 1.119 107 R CA 1.523 57.673 56.100 0.084 0.000 0.970 107 R CB -0.690 29.634 30.300 0.040 0.000 0.864 107 R HN 0.346 nan 8.270 nan 0.000 0.440 108 Q N -0.479 119.356 119.800 0.057 0.000 2.436 108 Q HA 0.017 4.356 4.340 -0.001 0.000 0.209 108 Q C 0.154 176.191 176.000 0.062 0.000 0.965 108 Q CA 1.111 56.940 55.803 0.044 0.000 0.910 108 Q CB 0.280 29.030 28.738 0.021 0.000 0.980 108 Q HN 0.349 nan 8.270 nan 0.000 0.491 109 N N -0.506 118.252 118.700 0.098 0.000 2.241 109 N HA 0.094 4.833 4.740 -0.001 0.000 0.238 109 N C 0.655 176.253 175.510 0.146 0.000 1.244 109 N CA -0.028 53.090 53.050 0.114 0.000 0.880 109 N CB 0.559 39.120 38.487 0.124 0.000 1.179 109 N HN 0.259 nan 8.380 nan 0.000 0.513 110 L N 1.463 122.764 121.223 0.131 0.000 2.127 110 L HA -0.178 4.161 4.340 -0.001 0.000 0.211 110 L C 2.060 179.000 176.870 0.117 0.000 1.089 110 L CA 1.205 56.118 54.840 0.122 0.000 0.757 110 L CB -0.152 41.945 42.059 0.063 0.000 0.899 110 L HN 0.261 nan 8.230 nan 0.000 0.434 111 N N -0.844 117.912 118.700 0.093 0.000 2.453 111 N HA -0.157 4.583 4.740 -0.001 0.000 0.183 111 N C 1.261 176.834 175.510 0.105 0.000 1.041 111 N CA 1.659 54.758 53.050 0.082 0.000 0.900 111 N CB -0.596 37.927 38.487 0.059 0.000 0.961 111 N HN 0.389 nan 8.380 nan 0.000 0.443 112 T N -4.925 109.709 114.554 0.132 0.000 3.085 112 T HA 0.092 4.441 4.350 -0.001 0.000 0.264 112 T C 0.144 174.964 174.700 0.200 0.000 1.019 112 T CA -0.805 61.380 62.100 0.142 0.000 0.910 112 T CB -0.830 68.107 68.868 0.115 0.000 1.059 112 T HN 0.156 nan 8.240 nan 0.000 0.542 113 Y N 2.804 123.153 120.300 0.081 0.000 2.717 113 Y HA 0.409 4.960 4.550 0.001 0.000 0.330 113 Y C 0.204 176.203 175.900 0.166 0.000 1.217 113 Y CA -0.224 57.928 58.100 0.087 0.000 1.506 113 Y CB 0.382 38.820 38.460 -0.035 0.000 1.268 113 Y HN 0.212 nan 8.280 nan 0.000 0.561 114 S N 5.440 121.171 115.700 0.051 0.000 2.502 114 S HA 0.321 4.791 4.470 -0.001 0.000 0.304 114 S C 0.565 175.142 174.600 -0.039 0.000 1.097 114 S CA -0.883 57.363 58.200 0.077 0.000 1.045 114 S CB 1.174 64.422 63.200 0.080 0.000 1.019 114 S HN 0.883 nan 8.310 nan 0.000 0.481 115 K N 2.491 122.908 120.400 0.028 0.000 2.362 115 K HA -0.056 4.264 4.320 -0.001 0.000 0.200 115 K C 1.874 178.398 176.600 -0.128 0.000 1.046 115 K CA 0.868 57.165 56.287 0.017 0.000 0.952 115 K CB 0.006 32.543 32.500 0.061 0.000 0.753 115 K HN 0.679 nan 8.250 nan 0.000 0.466 116 K N -0.258 119.980 120.400 -0.271 0.000 2.439 116 K HA -0.128 4.191 4.320 -0.001 0.000 0.197 116 K C 0.553 176.873 176.600 -0.466 0.000 1.041 116 K CA 1.173 57.234 56.287 -0.376 0.000 0.970 116 K CB 0.040 32.255 32.500 -0.476 0.000 0.773 116 K HN 0.083 nan 8.250 nan 0.000 0.479 117 Y N 1.077 121.157 120.300 -0.367 0.000 2.468 117 Y HA 0.322 4.871 4.550 -0.002 0.000 0.268 117 Y C 0.544 176.088 175.900 -0.593 0.000 1.177 117 Y CA -0.432 57.269 58.100 -0.665 0.000 1.265 117 Y CB 0.022 37.687 38.460 -1.324 0.000 1.103 117 Y HN -0.046 nan 8.280 nan 0.000 0.522 118 M N 0.694 120.181 119.600 -0.188 0.000 2.233 118 M HA 0.129 4.609 4.480 -0.001 0.000 0.350 118 M C 0.471 176.790 176.300 0.031 0.000 1.176 118 M CA 0.078 55.362 55.300 -0.027 0.000 1.150 118 M CB 0.666 33.288 32.600 0.037 0.000 1.530 118 M HN 0.148 nan 8.290 nan 0.000 0.459 119 L N 1.630 122.890 121.223 0.061 0.000 3.737 119 L HA -0.279 4.061 4.340 -0.001 0.000 0.418 119 L C -0.511 176.407 176.870 0.080 0.000 1.216 119 L CA 0.165 55.037 54.840 0.053 0.000 0.915 119 L CB -2.277 39.795 42.059 0.021 0.000 1.834 119 L HN 0.675 nan 8.230 nan 0.000 0.943 120 Y N 2.800 123.079 120.300 -0.036 0.000 2.620 120 Y HA 0.243 4.792 4.550 -0.001 0.000 0.330 120 Y C -1.196 174.703 175.900 -0.001 0.000 1.186 120 Y CA -1.543 56.541 58.100 -0.027 0.000 1.467 120 Y CB 0.585 39.025 38.460 -0.033 0.000 1.262 120 Y HN 0.035 nan 8.280 nan 0.000 0.550 121 P HA 0.031 nan 4.420 nan 0.000 0.275 121 P C -0.273 176.979 177.300 -0.080 0.000 1.228 121 P CA -0.283 62.747 63.100 -0.116 0.000 0.786 121 P CB 0.634 32.348 31.700 0.022 0.000 0.927 125 L N 1.407 122.146 121.223 -0.806 0.000 2.627 125 L HA 0.238 4.578 4.340 -0.001 0.000 0.232 125 L C -0.224 176.557 176.870 -0.148 0.000 1.150 125 L CA 0.197 54.637 54.840 -0.666 0.000 0.917 125 L CB -0.151 41.407 42.059 -0.836 0.000 1.104 125 L HN 0.308 nan 8.230 nan 0.000 0.445 126 c N 1.457 120.020 118.600 -0.062 0.000 2.242 126 c HA 0.324 4.894 4.570 -0.001 0.000 0.317 126 c C 0.299 174.398 174.090 0.015 0.000 1.087 126 c CA -0.975 55.370 56.329 0.027 0.000 1.535 126 c CB -0.611 41.921 42.510 0.037 0.000 1.893 126 c HN 0.300 nan 8.230 nan 0.000 0.426 127 K N 2.026 122.434 120.400 0.014 0.000 2.292 127 K HA 0.807 5.126 4.320 -0.001 0.000 0.257 127 K C -0.002 176.621 176.600 0.037 0.000 0.940 127 K CA -0.252 56.050 56.287 0.025 0.000 0.811 127 K CB 1.871 34.379 32.500 0.013 0.000 1.120 127 K HN 0.838 nan 8.250 nan 0.000 0.428 128 G N 1.483 110.313 108.800 0.049 0.000 2.640 128 G HA2 -0.113 3.847 3.960 -0.001 0.000 0.686 128 G HA3 -0.113 3.847 3.960 -0.001 0.000 0.686 128 G C -1.280 173.671 174.900 0.085 0.000 1.229 128 G CA -0.963 44.169 45.100 0.054 0.000 0.796 128 G HN 0.451 nan 8.290 nan 0.000 0.654 129 E N -0.080 120.170 120.200 0.083 0.000 2.283 129 E HA 0.647 4.996 4.350 -0.001 0.000 0.271 129 E C -0.254 176.409 176.600 0.104 0.000 1.031 129 E CA -0.585 55.886 56.400 0.118 0.000 0.868 129 E CB 2.039 31.799 29.700 0.098 0.000 1.094 129 E HN 0.495 nan 8.360 nan 0.000 0.401 130 L N 2.485 123.800 121.223 0.152 0.000 2.436 130 L HA 0.341 4.681 4.340 -0.001 0.000 0.268 130 L C -0.425 176.583 176.870 0.229 0.000 0.974 130 L CA -0.742 54.156 54.840 0.097 0.000 0.826 130 L CB 1.873 43.865 42.059 -0.111 0.000 1.291 130 L HN 0.303 nan 8.230 nan 0.000 0.406 133 c N 0.000 118.659 118.600 0.098 0.000 2.653 133 c HA 0.000 4.569 4.570 -0.001 0.000 0.325 133 c CA 0.000 56.320 56.329 -0.015 0.000 1.963 133 c CB 0.000 42.415 42.510 -0.158 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568