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 2vtg_1_A DATA FIRST_RESID 17 DATA SEQUENCE LLKARQERRL AEINREFLCD QKYSDEENLP EKLTAFKEKY MEFDLNNEGE DATA SEQUENCE IDLMSLKRMM EKLGVPKTHL EMKKMISEVT GGVSDTISYR DFVNMMLGKR DATA SEQUENCE SAVLKLVMM 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 17 L HA 0.000 nan 4.340 nan 0.000 0.249 17 L C 0.000 176.865 176.870 -0.008 0.000 1.165 17 L CA 0.000 54.836 54.840 -0.008 0.000 0.813 17 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 18 L N 0.094 121.312 121.223 -0.008 0.000 2.072 18 L HA 0.016 4.357 4.340 0.001 0.000 0.205 18 L C 2.039 178.902 176.870 -0.011 0.000 1.079 18 L CA 1.824 56.659 54.840 -0.008 0.000 0.752 18 L CB -0.348 41.707 42.059 -0.007 0.000 0.906 18 L HN 0.140 nan 8.230 nan 0.000 0.436 19 K N -0.270 120.124 120.400 -0.011 0.000 2.515 19 K HA 0.014 4.335 4.320 0.001 0.000 0.196 19 K C 1.775 178.367 176.600 -0.014 0.000 1.038 19 K CA 0.768 57.048 56.287 -0.012 0.000 0.967 19 K CB -0.047 32.446 32.500 -0.011 0.000 0.780 19 K HN 0.531 nan 8.250 nan 0.000 0.483 20 A N 0.958 123.770 122.820 -0.014 0.000 1.984 20 A HA -0.056 4.265 4.320 0.001 0.000 0.214 20 A C 2.052 179.624 177.584 -0.020 0.000 1.173 20 A CA 0.530 52.558 52.037 -0.016 0.000 0.673 20 A CB -0.133 18.860 19.000 -0.013 0.000 0.830 20 A HN 0.163 nan 8.150 nan 0.000 0.453 21 R N -0.266 120.223 120.500 -0.018 0.000 2.073 21 R HA -0.089 4.251 4.340 0.001 0.000 0.229 21 R C 2.205 178.488 176.300 -0.027 0.000 1.120 21 R CA 1.594 57.682 56.100 -0.020 0.000 0.967 21 R CB -0.285 30.006 30.300 -0.015 0.000 0.862 21 R HN 0.616 nan 8.270 nan 0.000 0.436 22 Q N 0.075 119.861 119.800 -0.024 0.000 2.050 22 Q HA -0.198 4.142 4.340 0.001 0.000 0.202 22 Q C 1.996 177.967 176.000 -0.049 0.000 0.980 22 Q CA 1.523 57.310 55.803 -0.027 0.000 0.840 22 Q CB -0.089 28.641 28.738 -0.013 0.000 0.898 22 Q HN 0.339 nan 8.270 nan 0.000 0.424 23 E N 0.657 120.831 120.200 -0.043 0.000 2.085 23 E HA -0.224 4.127 4.350 0.001 0.000 0.194 23 E C 2.034 178.590 176.600 -0.072 0.000 0.994 23 E CA 0.962 57.328 56.400 -0.056 0.000 0.801 23 E CB 0.103 29.782 29.700 -0.034 0.000 0.743 23 E HN 0.103 nan 8.360 nan 0.000 0.453 24 R N 0.801 121.267 120.500 -0.057 0.000 2.073 24 R HA -0.039 4.301 4.340 0.001 0.000 0.229 24 R C 2.442 178.699 176.300 -0.073 0.000 1.120 24 R CA 1.106 57.173 56.100 -0.055 0.000 0.967 24 R CB -0.556 29.721 30.300 -0.038 0.000 0.862 24 R HN 0.150 nan 8.270 nan 0.000 0.436 25 R N 0.319 120.773 120.500 -0.077 0.000 2.081 25 R HA -0.067 4.274 4.340 0.001 0.000 0.235 25 R C 2.343 178.550 176.300 -0.155 0.000 1.131 25 R CA 1.259 57.304 56.100 -0.092 0.000 0.960 25 R CB -0.223 30.035 30.300 -0.071 0.000 0.856 25 R HN 0.175 nan 8.270 nan 0.000 0.436 26 L N -0.030 121.067 121.223 -0.211 0.000 2.093 26 L HA -0.066 4.274 4.340 0.001 0.000 0.208 26 L C 2.679 179.386 176.870 -0.270 0.000 1.085 26 L CA 1.087 55.697 54.840 -0.383 0.000 0.755 26 L CB -0.477 41.273 42.059 -0.516 0.000 0.904 26 L HN 0.267 nan 8.230 nan 0.000 0.435 27 A N -0.261 122.463 122.820 -0.161 0.000 1.933 27 A HA -0.185 4.136 4.320 0.001 0.000 0.218 27 A C 2.242 179.769 177.584 -0.094 0.000 1.175 27 A CA 1.473 53.451 52.037 -0.099 0.000 0.628 27 A CB -0.280 18.682 19.000 -0.064 0.000 0.814 27 A HN 0.345 nan 8.150 nan 0.000 0.444 28 E N -0.107 120.031 120.200 -0.105 0.000 2.072 28 E HA -0.084 4.267 4.350 0.001 0.000 0.190 28 E C 2.010 178.529 176.600 -0.136 0.000 0.982 28 E CA 0.869 57.213 56.400 -0.092 0.000 0.803 28 E CB -0.380 29.276 29.700 -0.073 0.000 0.755 28 E HN 0.733 nan 8.360 nan 0.000 0.453 29 I N 1.881 122.327 120.570 -0.208 0.000 2.208 29 I HA -0.289 3.882 4.170 0.001 0.000 0.245 29 I C 1.911 177.744 176.117 -0.472 0.000 1.097 29 I CA 0.897 61.968 61.300 -0.381 0.000 1.363 29 I CB -0.384 37.386 38.000 -0.383 0.000 1.051 29 I HN 0.020 nan 8.210 nan 0.000 0.413 30 N N 0.810 119.381 118.700 -0.214 0.000 2.192 30 N HA -0.170 4.571 4.740 0.001 0.000 0.188 30 N C 1.861 177.375 175.510 0.005 0.000 1.013 30 N CA 1.041 54.073 53.050 -0.031 0.000 0.863 30 N CB -0.306 38.211 38.487 0.049 0.000 0.990 30 N HN 0.253 nan 8.380 nan 0.000 0.430 31 R N 0.746 121.226 120.500 -0.033 0.000 2.096 31 R HA -0.074 4.267 4.340 0.001 0.000 0.235 31 R C 1.940 178.264 176.300 0.040 0.000 1.127 31 R CA 0.815 56.920 56.100 0.008 0.000 0.968 31 R CB -0.519 29.776 30.300 -0.009 0.000 0.861 31 R HN 0.325 nan 8.270 nan 0.000 0.440 32 E N 0.289 120.493 120.200 0.006 0.000 2.031 32 E HA -0.121 4.229 4.350 0.001 0.000 0.193 32 E C 1.711 178.486 176.600 0.293 0.000 0.994 32 E CA 1.179 57.633 56.400 0.089 0.000 0.800 32 E CB -0.249 29.468 29.700 0.028 0.000 0.752 32 E HN 0.105 nan 8.360 nan 0.000 0.447 33 F N 0.452 120.501 119.950 0.165 0.000 2.202 33 F HA -0.082 4.446 4.527 0.001 0.000 0.301 33 F C 2.080 178.017 175.800 0.230 0.000 1.082 33 F CA 0.672 58.832 58.000 0.268 0.000 1.313 33 F CB -1.008 38.154 39.000 0.269 0.000 1.024 33 F HN 0.070 nan 8.300 nan 0.000 0.495 34 L N -1.585 119.820 121.223 0.304 0.000 2.450 34 L HA -0.238 4.103 4.340 0.001 0.000 0.224 34 L C 1.665 178.630 176.870 0.157 0.000 1.149 34 L CA 0.699 55.653 54.840 0.190 0.000 0.816 34 L CB -0.524 41.603 42.059 0.114 0.000 0.932 34 L HN 0.208 nan 8.230 nan 0.000 0.449 35 C N -2.444 116.954 119.300 0.163 0.000 3.580 35 C HA 0.140 4.601 4.460 0.001 0.000 0.337 35 C C 0.940 175.979 174.990 0.082 0.000 1.412 35 C CA -1.012 58.067 59.018 0.103 0.000 1.797 35 C CB -0.068 27.717 27.740 0.074 0.000 2.470 35 C HN 0.295 nan 8.230 nan 0.000 0.691 36 D N 1.800 122.266 120.400 0.109 0.000 2.487 36 D HA -0.069 4.571 4.640 0.001 0.000 0.243 36 D C 1.042 177.296 176.300 -0.075 0.000 1.154 36 D CA 0.598 54.595 54.000 -0.006 0.000 0.876 36 D CB 0.676 41.426 40.800 -0.084 0.000 1.161 36 D HN 0.467 nan 8.370 nan 0.000 0.478 37 Q N 3.835 123.583 119.800 -0.086 0.000 2.152 37 Q HA -0.253 4.088 4.340 0.001 0.000 0.206 37 Q C 1.851 177.762 176.000 -0.148 0.000 0.985 37 Q CA 1.611 57.362 55.803 -0.085 0.000 0.863 37 Q CB 0.106 28.803 28.738 -0.069 0.000 0.904 37 Q HN 0.443 nan 8.270 nan 0.000 0.422 38 K N -0.723 119.496 120.400 -0.302 0.000 2.173 38 K HA -0.203 4.118 4.320 0.001 0.000 0.207 38 K C 0.432 176.840 176.600 -0.320 0.000 1.046 38 K CA 1.579 57.612 56.287 -0.423 0.000 0.929 38 K CB 0.006 32.052 32.500 -0.758 0.000 0.720 38 K HN 0.338 nan 8.250 nan 0.000 0.453 39 Y N -0.397 119.875 120.300 -0.047 0.000 2.584 39 Y HA 0.175 4.726 4.550 0.002 0.000 0.254 39 Y C 1.594 177.490 175.900 -0.006 0.000 1.177 39 Y CA -0.221 57.859 58.100 -0.033 0.000 1.216 39 Y CB 0.191 38.631 38.460 -0.033 0.000 1.172 39 Y HN 0.091 nan 8.280 nan 0.000 0.529 40 S N -0.891 114.864 115.700 0.090 0.000 2.555 40 S HA -0.126 4.345 4.470 0.001 0.000 0.230 40 S C 1.219 175.852 174.600 0.055 0.000 0.978 40 S CA 0.904 59.144 58.200 0.068 0.000 0.934 40 S CB -0.280 62.937 63.200 0.029 0.000 0.766 40 S HN 0.540 nan 8.310 nan 0.000 0.533 41 D N 0.442 120.878 120.400 0.058 0.000 2.349 41 D HA 0.011 4.652 4.640 0.001 0.000 0.215 41 D C 0.095 176.424 176.300 0.048 0.000 1.016 41 D CA 0.077 54.103 54.000 0.043 0.000 0.870 41 D CB -0.283 40.537 40.800 0.034 0.000 0.917 41 D HN 0.220 nan 8.370 nan 0.000 0.524 42 E N 1.527 121.769 120.200 0.070 0.000 2.316 42 E HA 0.125 4.476 4.350 0.001 0.000 0.275 42 E C 0.271 176.892 176.600 0.034 0.000 1.029 42 E CA -0.003 56.429 56.400 0.053 0.000 0.871 42 E CB 1.093 30.827 29.700 0.057 0.000 1.022 42 E HN 0.196 nan 8.360 nan 0.000 0.418 43 E N 2.140 122.352 120.200 0.021 0.000 2.283 43 E HA 0.100 4.451 4.350 0.001 0.000 0.278 43 E C -0.082 176.518 176.600 -0.001 0.000 1.027 43 E CA -0.402 56.004 56.400 0.011 0.000 0.843 43 E CB 0.552 30.258 29.700 0.009 0.000 1.062 43 E HN 0.332 nan 8.360 nan 0.000 0.401 44 N N 1.581 120.278 118.700 -0.006 0.000 2.735 44 N HA -0.228 4.513 4.740 0.001 0.000 0.248 44 N C 0.754 176.236 175.510 -0.046 0.000 1.083 44 N CA 0.289 53.326 53.050 -0.023 0.000 0.703 44 N CB -1.381 37.090 38.487 -0.026 0.000 1.005 44 N HN 0.383 nan 8.380 nan 0.000 0.550 45 L N 1.006 122.212 121.223 -0.028 0.000 2.012 45 L HA -0.034 4.306 4.340 0.001 0.000 0.210 45 L C -0.530 176.300 176.870 -0.067 0.000 1.073 45 L CA 2.282 57.096 54.840 -0.043 0.000 0.748 45 L CB -1.108 40.962 42.059 0.018 0.000 0.891 45 L HN 0.134 nan 8.230 nan 0.000 0.431 46 P HA -0.211 nan 4.420 nan 0.000 0.216 46 P C 1.327 178.580 177.300 -0.078 0.000 1.157 46 P CA 1.917 64.996 63.100 -0.035 0.000 0.880 46 P CB -0.274 31.416 31.700 -0.016 0.000 0.791 47 E N 0.434 120.581 120.200 -0.088 0.000 2.150 47 E HA -0.165 4.186 4.350 0.001 0.000 0.193 47 E C 1.718 178.185 176.600 -0.221 0.000 0.985 47 E CA 1.224 57.558 56.400 -0.111 0.000 0.814 47 E CB -0.838 28.819 29.700 -0.072 0.000 0.752 47 E HN 0.281 nan 8.360 nan 0.000 0.466 48 K N 0.841 121.049 120.400 -0.320 0.000 2.026 48 K HA -0.013 4.308 4.320 0.001 0.000 0.208 48 K C 2.457 178.396 176.600 -1.102 0.000 1.048 48 K CA 1.253 57.102 56.287 -0.731 0.000 0.929 48 K CB -0.197 31.958 32.500 -0.576 0.000 0.713 48 K HN 0.072 nan 8.250 nan 0.000 0.439 49 L N 0.520 121.424 121.223 -0.532 0.000 2.046 49 L HA -0.184 4.157 4.340 0.001 0.000 0.208 49 L C 2.380 179.210 176.870 -0.067 0.000 1.077 49 L CA 1.229 55.941 54.840 -0.213 0.000 0.747 49 L CB -0.788 41.287 42.059 0.026 0.000 0.896 49 L HN 0.265 nan 8.230 nan 0.000 0.432 50 T N 0.089 114.587 114.554 -0.093 0.000 2.684 50 T HA -0.210 4.141 4.350 0.001 0.000 0.267 50 T C 2.013 176.717 174.700 0.007 0.000 1.036 50 T CA 1.498 63.585 62.100 -0.021 0.000 1.148 50 T CB -0.229 68.619 68.868 -0.033 0.000 0.863 50 T HN 0.466 nan 8.240 nan 0.000 0.436 51 A N 1.175 123.942 122.820 -0.089 0.000 1.902 51 A HA 0.007 4.327 4.320 0.001 0.000 0.217 51 A C 1.938 179.690 177.584 0.280 0.000 1.181 51 A CA 1.298 53.355 52.037 0.033 0.000 0.623 51 A CB -0.844 18.137 19.000 -0.031 0.000 0.818 51 A HN 0.443 nan 8.150 nan 0.000 0.443 52 F N 0.433 120.535 119.950 0.254 0.000 2.134 52 F HA -0.077 4.451 4.527 0.002 0.000 0.299 52 F C 2.169 178.304 175.800 0.558 0.000 1.097 52 F CA 1.116 59.391 58.000 0.458 0.000 1.264 52 F CB -0.974 38.246 39.000 0.366 0.000 1.001 52 F HN 0.315 nan 8.300 nan 0.000 0.479 53 K N 0.918 121.648 120.400 0.550 0.000 2.026 53 K HA -0.250 4.071 4.320 0.001 0.000 0.208 53 K C 2.130 178.868 176.600 0.230 0.000 1.048 53 K CA 1.814 58.273 56.287 0.287 0.000 0.929 53 K CB -0.323 32.226 32.500 0.083 0.000 0.713 53 K HN 0.345 nan 8.250 nan 0.000 0.439 54 E N 0.693 121.021 120.200 0.213 0.000 2.085 54 E HA -0.229 4.122 4.350 0.001 0.000 0.194 54 E C 1.741 178.473 176.600 0.219 0.000 0.994 54 E CA 1.396 57.896 56.400 0.168 0.000 0.801 54 E CB 0.111 29.890 29.700 0.131 0.000 0.743 54 E HN 0.276 nan 8.360 nan 0.000 0.453 55 K N -0.482 120.124 120.400 0.344 0.000 2.057 55 K HA -0.164 4.157 4.320 0.001 0.000 0.206 55 K C 2.168 178.997 176.600 0.382 0.000 1.050 55 K CA 1.159 57.688 56.287 0.404 0.000 0.935 55 K CB -0.339 32.513 32.500 0.587 0.000 0.715 55 K HN 0.238 nan 8.250 nan 0.000 0.439 56 Y N 1.399 121.730 120.300 0.052 0.000 2.181 56 Y HA -0.150 4.400 4.550 0.000 0.000 0.288 56 Y C 2.111 178.020 175.900 0.015 0.000 1.146 56 Y CA 1.534 59.462 58.100 -0.287 0.000 1.164 56 Y CB -0.091 38.148 38.460 -0.368 0.000 0.982 56 Y HN -0.041 nan 8.280 nan 0.000 0.515 57 M N -0.342 119.337 119.600 0.133 0.000 2.557 57 M HA -0.155 4.325 4.480 0.001 0.000 0.259 57 M C 1.560 177.880 176.300 0.034 0.000 1.086 57 M CA 1.215 56.544 55.300 0.049 0.000 1.096 57 M CB -0.077 32.553 32.600 0.050 0.000 1.424 57 M HN 0.252 nan 8.290 nan 0.000 0.488 58 E N -0.301 119.934 120.200 0.059 0.000 2.338 58 E HA -0.067 4.284 4.350 0.001 0.000 0.197 58 E C -0.241 176.274 176.600 -0.141 0.000 1.007 58 E CA 0.347 56.720 56.400 -0.046 0.000 0.849 58 E CB 0.109 29.758 29.700 -0.084 0.000 0.774 58 E HN 0.303 nan 8.360 nan 0.000 0.506 59 F N 1.723 121.567 119.950 -0.177 0.000 2.412 59 F HA 0.065 4.592 4.527 0.002 0.000 0.348 59 F C 0.691 176.379 175.800 -0.187 0.000 1.102 59 F CA -0.673 57.204 58.000 -0.205 0.000 1.196 59 F CB 0.639 39.429 39.000 -0.351 0.000 1.144 59 F HN -0.231 nan 8.300 nan 0.000 0.541 60 D N 5.043 125.467 120.400 0.040 0.000 2.367 60 D HA 0.104 4.745 4.640 0.001 0.000 0.255 60 D C 0.169 176.468 176.300 -0.003 0.000 1.300 60 D CA 0.290 54.292 54.000 0.004 0.000 0.959 60 D CB 0.192 40.992 40.800 -0.001 0.000 1.064 60 D HN 0.290 nan 8.370 nan 0.000 0.509 61 L N 2.558 123.753 121.223 -0.045 0.000 2.439 61 L HA 0.045 4.386 4.340 0.001 0.000 0.269 61 L C 1.495 178.346 176.870 -0.030 0.000 1.179 61 L CA -0.802 53.993 54.840 -0.075 0.000 0.828 61 L CB 0.247 42.249 42.059 -0.096 0.000 1.106 61 L HN 0.324 nan 8.230 nan 0.000 0.467 62 N N 2.073 120.760 118.700 -0.022 0.000 2.262 62 N HA -0.078 4.663 4.740 0.001 0.000 0.260 62 N C -0.038 175.474 175.510 0.002 0.000 1.305 62 N CA -0.163 52.885 53.050 -0.003 0.000 0.913 62 N CB -0.019 38.470 38.487 0.004 0.000 1.116 62 N HN 0.681 nan 8.380 nan 0.000 0.512 63 N N -3.033 115.672 118.700 0.008 0.000 2.416 63 N HA 0.111 4.852 4.740 0.001 0.000 0.267 63 N C -0.716 174.802 175.510 0.013 0.000 1.294 63 N CA -0.493 52.562 53.050 0.009 0.000 0.891 63 N CB 0.064 38.555 38.487 0.006 0.000 1.238 63 N HN 0.630 nan 8.380 nan 0.000 0.508 64 E N -0.008 120.204 120.200 0.019 0.000 2.512 64 E HA 0.097 4.448 4.350 0.001 0.000 0.195 64 E C 0.642 177.267 176.600 0.041 0.000 1.083 64 E CA 0.154 56.571 56.400 0.028 0.000 0.873 64 E CB -0.298 29.421 29.700 0.032 0.000 0.897 64 E HN 0.489 nan 8.360 nan 0.000 0.514 65 G N 1.758 110.581 108.800 0.038 0.000 2.176 65 G HA2 -0.282 3.679 3.960 0.001 0.000 0.252 65 G HA3 -0.282 3.679 3.960 0.001 0.000 0.252 65 G C -0.247 174.728 174.900 0.125 0.000 1.024 65 G CA 0.210 45.348 45.100 0.064 0.000 0.755 65 G HN 0.353 nan 8.290 nan 0.000 0.507 66 E N -0.854 119.391 120.200 0.076 0.000 2.263 66 E HA 0.586 4.936 4.350 0.001 0.000 0.264 66 E C 0.150 176.724 176.600 -0.044 0.000 0.923 66 E CA -1.207 55.253 56.400 0.100 0.000 0.802 66 E CB 1.740 31.496 29.700 0.094 0.000 1.228 66 E HN 0.242 nan 8.360 nan 0.000 0.417 67 I N 2.883 123.378 120.570 -0.125 0.000 2.379 67 I HA 0.011 4.181 4.170 0.001 0.000 0.290 67 I C 0.164 176.241 176.117 -0.067 0.000 1.063 67 I CA -0.072 61.105 61.300 -0.204 0.000 1.351 67 I CB 0.026 37.770 38.000 -0.427 0.000 1.410 67 I HN 0.492 nan 8.210 nan 0.000 0.505 68 D N 5.427 125.811 120.400 -0.026 0.000 2.569 68 D HA 0.163 4.804 4.640 0.001 0.000 0.266 68 D C 0.790 177.101 176.300 0.018 0.000 1.164 68 D CA -0.756 53.245 54.000 0.002 0.000 1.071 68 D CB 0.690 41.496 40.800 0.011 0.000 1.183 68 D HN 0.174 nan 8.370 nan 0.000 0.613 69 L N -0.256 120.980 121.223 0.021 0.000 2.013 69 L HA -0.123 4.218 4.340 0.001 0.000 0.212 69 L C 2.464 179.362 176.870 0.047 0.000 1.073 69 L CA 1.896 56.753 54.840 0.028 0.000 0.753 69 L CB -0.810 41.265 42.059 0.025 0.000 0.890 69 L HN 0.676 nan 8.230 nan 0.000 0.432 70 M N -1.909 117.717 119.600 0.045 0.000 2.080 70 M HA -0.257 4.224 4.480 0.001 0.000 0.260 70 M C 2.500 178.831 176.300 0.051 0.000 1.068 70 M CA 2.266 57.593 55.300 0.044 0.000 1.109 70 M CB -0.173 32.447 32.600 0.034 0.000 1.342 70 M HN 0.391 nan 8.290 nan 0.000 0.405 71 S N 0.244 115.980 115.700 0.060 0.000 2.368 71 S HA -0.166 4.304 4.470 0.001 0.000 0.225 71 S C 1.794 176.501 174.600 0.178 0.000 1.030 71 S CA 1.430 59.692 58.200 0.104 0.000 0.999 71 S CB -0.479 62.780 63.200 0.098 0.000 0.844 71 S HN 0.531 nan 8.310 nan 0.000 0.459 72 L N 2.349 123.674 121.223 0.171 0.000 2.017 72 L HA 0.004 4.345 4.340 0.001 0.000 0.208 72 L C 2.433 179.374 176.870 0.119 0.000 1.073 72 L CA 2.274 57.236 54.840 0.203 0.000 0.745 72 L CB -0.984 41.152 42.059 0.129 0.000 0.894 72 L HN 0.351 nan 8.230 nan 0.000 0.432 73 K N -0.615 119.831 120.400 0.078 0.000 2.032 73 K HA -0.257 4.064 4.320 0.001 0.000 0.209 73 K C 2.313 178.932 176.600 0.032 0.000 1.048 73 K CA 1.796 58.115 56.287 0.053 0.000 0.927 73 K CB -0.116 32.415 32.500 0.051 0.000 0.712 73 K HN 0.200 nan 8.250 nan 0.000 0.441 74 R N 0.072 120.586 120.500 0.025 0.000 2.096 74 R HA -0.112 4.228 4.340 0.001 0.000 0.235 74 R C 2.298 178.569 176.300 -0.047 0.000 1.127 74 R CA 1.758 57.853 56.100 -0.008 0.000 0.968 74 R CB -0.283 30.010 30.300 -0.011 0.000 0.861 74 R HN 0.258 nan 8.270 nan 0.000 0.440 75 M N -0.322 119.238 119.600 -0.066 0.000 2.077 75 M HA -0.115 4.366 4.480 0.001 0.000 0.261 75 M C 1.614 177.865 176.300 -0.083 0.000 1.070 75 M CA 1.715 56.913 55.300 -0.171 0.000 1.125 75 M CB -0.095 32.299 32.600 -0.344 0.000 1.339 75 M HN 0.030 nan 8.290 nan 0.000 0.409 76 M N 0.656 120.249 119.600 -0.013 0.000 2.073 76 M HA -0.248 4.233 4.480 0.001 0.000 0.258 76 M C 2.029 178.323 176.300 -0.010 0.000 1.070 76 M CA 2.422 57.724 55.300 0.003 0.000 1.103 76 M CB -1.953 30.664 32.600 0.028 0.000 1.321 76 M HN 0.549 nan 8.290 nan 0.000 0.405 77 E N -0.021 120.173 120.200 -0.010 0.000 2.110 77 E HA -0.209 4.142 4.350 0.001 0.000 0.193 77 E C 2.079 178.664 176.600 -0.025 0.000 0.988 77 E CA 1.121 57.513 56.400 -0.012 0.000 0.804 77 E CB -0.520 29.177 29.700 -0.006 0.000 0.745 77 E HN 0.502 nan 8.360 nan 0.000 0.458 78 K N 0.975 121.349 120.400 -0.044 0.000 2.044 78 K HA -0.119 4.201 4.320 0.001 0.000 0.210 78 K C 2.124 178.695 176.600 -0.047 0.000 1.049 78 K CA 1.462 57.715 56.287 -0.056 0.000 0.927 78 K CB -0.105 32.340 32.500 -0.092 0.000 0.713 78 K HN 0.193 nan 8.250 nan 0.000 0.443 79 L N -0.545 120.649 121.223 -0.047 0.000 2.552 79 L HA 0.065 4.406 4.340 0.001 0.000 0.227 79 L C 1.090 177.951 176.870 -0.016 0.000 1.146 79 L CA 0.515 55.336 54.840 -0.032 0.000 0.858 79 L CB -0.035 42.007 42.059 -0.029 0.000 0.969 79 L HN 0.548 nan 8.230 nan 0.000 0.451 80 G N 0.576 109.368 108.800 -0.013 0.000 2.176 80 G HA2 -0.239 3.721 3.960 0.001 0.000 0.252 80 G HA3 -0.239 3.721 3.960 0.001 0.000 0.252 80 G C 0.034 174.934 174.900 -0.000 0.000 1.024 80 G CA 0.081 45.177 45.100 -0.006 0.000 0.755 80 G HN 0.133 nan 8.290 nan 0.000 0.507 81 V N 2.400 122.315 119.914 0.002 0.000 2.350 81 V HA 0.463 4.584 4.120 0.001 0.000 0.276 81 V C -1.343 174.759 176.094 0.012 0.000 1.028 81 V CA -1.563 60.742 62.300 0.008 0.000 0.860 81 V CB 1.581 33.412 31.823 0.013 0.000 0.990 81 V HN 0.269 nan 8.190 nan 0.000 0.453 82 P HA 0.360 nan 4.420 nan 0.000 0.276 82 P C -0.842 176.470 177.300 0.020 0.000 1.243 82 P CA -0.314 62.795 63.100 0.016 0.000 0.768 82 P CB 0.840 32.548 31.700 0.014 0.000 0.856 83 K N 1.601 122.016 120.400 0.026 0.000 2.501 83 K HA 0.365 4.686 4.320 0.001 0.000 0.252 83 K C 0.256 176.878 176.600 0.037 0.000 0.934 83 K CA -0.484 55.820 56.287 0.028 0.000 0.797 83 K CB 2.432 34.950 32.500 0.029 0.000 1.270 83 K HN 0.466 nan 8.250 nan 0.000 0.431 84 T N -1.930 112.647 114.554 0.040 0.000 2.828 84 T HA 0.050 4.401 4.350 0.001 0.000 0.290 84 T C 1.439 176.191 174.700 0.086 0.000 1.019 84 T CA 0.030 62.167 62.100 0.063 0.000 1.031 84 T CB 0.789 69.692 68.868 0.058 0.000 1.001 84 T HN 0.699 nan 8.240 nan 0.000 0.531 85 H N 0.587 119.666 119.070 0.014 0.000 2.267 85 H HA -0.143 4.413 4.556 0.001 0.000 0.291 85 H C 1.779 177.117 175.328 0.015 0.000 1.094 85 H CA 2.564 58.620 56.048 0.014 0.000 1.227 85 H CB -0.457 29.312 29.762 0.012 0.000 1.351 85 H HN 0.469 nan 8.280 nan 0.000 0.483 86 L N 0.691 121.926 121.223 0.020 0.000 2.156 86 L HA -0.042 4.299 4.340 0.001 0.000 0.208 86 L C 2.055 178.897 176.870 -0.047 0.000 1.095 86 L CA 1.651 56.460 54.840 -0.051 0.000 0.770 86 L CB -0.512 41.562 42.059 0.025 0.000 0.914 86 L HN 0.414 nan 8.230 nan 0.000 0.439 87 E N -0.914 119.278 120.200 -0.013 0.000 2.110 87 E HA -0.252 4.099 4.350 0.001 0.000 0.193 87 E C 2.158 178.745 176.600 -0.022 0.000 0.988 87 E CA 1.653 58.047 56.400 -0.010 0.000 0.804 87 E CB -0.229 29.476 29.700 0.007 0.000 0.745 87 E HN 0.541 nan 8.360 nan 0.000 0.458 88 M N 0.596 120.175 119.600 -0.035 0.000 2.099 88 M HA -0.156 4.325 4.480 0.001 0.000 0.262 88 M C 2.126 178.385 176.300 -0.069 0.000 1.067 88 M CA 1.444 56.723 55.300 -0.036 0.000 1.124 88 M CB -0.211 32.373 32.600 -0.026 0.000 1.353 88 M HN -0.051 nan 8.290 nan 0.000 0.410 89 K N 0.344 120.659 120.400 -0.142 0.000 2.152 89 K HA -0.155 4.166 4.320 0.001 0.000 0.206 89 K C 1.899 178.458 176.600 -0.069 0.000 1.048 89 K CA 1.221 57.428 56.287 -0.133 0.000 0.933 89 K CB -0.117 32.261 32.500 -0.204 0.000 0.721 89 K HN 0.343 nan 8.250 nan 0.000 0.447 90 K N 0.286 120.653 120.400 -0.054 0.000 2.167 90 K HA 0.032 4.353 4.320 0.001 0.000 0.203 90 K C 2.080 178.668 176.600 -0.019 0.000 1.052 90 K CA 0.897 57.166 56.287 -0.030 0.000 0.956 90 K CB 0.021 32.507 32.500 -0.023 0.000 0.735 90 K HN 0.095 nan 8.250 nan 0.000 0.451 91 M N 0.580 120.172 119.600 -0.014 0.000 2.159 91 M HA -0.159 4.321 4.480 0.001 0.000 0.263 91 M C 2.047 178.347 176.300 0.000 0.000 1.063 91 M CA 1.544 56.844 55.300 -0.001 0.000 1.110 91 M CB -0.172 32.438 32.600 0.016 0.000 1.374 91 M HN 0.131 nan 8.290 nan 0.000 0.411 92 I N -0.603 119.964 120.570 -0.005 0.000 2.233 92 I HA -0.236 3.934 4.170 0.001 0.000 0.243 92 I C 2.630 178.744 176.117 -0.005 0.000 1.093 92 I CA 1.579 62.878 61.300 -0.002 0.000 1.380 92 I CB -0.452 37.544 38.000 -0.007 0.000 1.067 92 I HN 0.353 nan 8.210 nan 0.000 0.413 93 S N 0.061 115.754 115.700 -0.013 0.000 2.428 93 S HA -0.214 4.256 4.470 0.001 0.000 0.230 93 S C 1.847 176.440 174.600 -0.013 0.000 1.014 93 S CA 1.115 59.309 58.200 -0.011 0.000 0.957 93 S CB -0.396 62.796 63.200 -0.014 0.000 0.784 93 S HN 0.516 nan 8.310 nan 0.000 0.499 94 E N 0.834 121.025 120.200 -0.015 0.000 2.118 94 E HA -0.124 4.226 4.350 0.001 0.000 0.195 94 E C 1.623 178.209 176.600 -0.023 0.000 0.992 94 E CA 1.501 57.890 56.400 -0.018 0.000 0.804 94 E CB -0.104 29.585 29.700 -0.018 0.000 0.741 94 E HN 0.484 nan 8.360 nan 0.000 0.458 95 V N 0.504 120.407 119.914 -0.019 0.000 2.878 95 V HA -0.098 4.022 4.120 0.001 0.000 0.250 95 V C 2.240 178.323 176.094 -0.019 0.000 1.075 95 V CA 1.787 64.072 62.300 -0.026 0.000 1.096 95 V CB 0.219 32.034 31.823 -0.014 0.000 0.724 95 V HN 0.516 nan 8.190 nan 0.000 0.467 96 T N -2.727 111.823 114.554 -0.008 0.000 3.105 96 T HA 0.315 4.665 4.350 0.001 0.000 0.253 96 T C 1.490 176.186 174.700 -0.007 0.000 1.047 96 T CA 0.588 62.687 62.100 -0.002 0.000 0.944 96 T CB 0.444 69.317 68.868 0.008 0.000 1.016 96 T HN 0.764 nan 8.240 nan 0.000 0.544 97 G N 0.989 109.781 108.800 -0.013 0.000 2.187 97 G HA2 0.011 3.972 3.960 0.001 0.000 0.261 97 G HA3 0.011 3.972 3.960 0.001 0.000 0.261 97 G C 1.174 176.069 174.900 -0.009 0.000 1.000 97 G CA 0.466 45.558 45.100 -0.014 0.000 0.718 97 G HN 1.823 nan 8.290 nan 0.000 0.519 98 G N -2.783 106.013 108.800 -0.007 0.000 2.184 98 G HA2 -0.213 3.747 3.960 0.001 0.000 0.264 98 G HA3 -0.213 3.747 3.960 0.001 0.000 0.264 98 G C 1.250 176.150 174.900 -0.001 0.000 0.975 98 G CA 1.063 46.160 45.100 -0.005 0.000 0.642 98 G HN 1.448 nan 8.290 nan 0.000 0.536 99 V N -0.170 119.744 119.914 0.000 0.000 2.667 99 V HA 0.292 4.412 4.120 0.001 0.000 0.252 99 V C 1.393 177.492 176.094 0.008 0.000 1.065 99 V CA 2.211 64.513 62.300 0.004 0.000 1.083 99 V CB 0.480 32.305 31.823 0.004 0.000 0.692 99 V HN 1.083 nan 8.190 nan 0.000 0.468 100 S N -0.465 115.241 115.700 0.009 0.000 2.537 100 S HA 0.278 4.749 4.470 0.001 0.000 0.270 100 S C -0.201 174.405 174.600 0.011 0.000 1.142 100 S CA -0.189 58.019 58.200 0.014 0.000 0.870 100 S CB 1.909 65.122 63.200 0.021 0.000 1.112 100 S HN 0.425 nan 8.310 nan 0.000 0.466 101 D N 1.585 121.992 120.400 0.012 0.000 2.340 101 D HA 0.136 4.776 4.640 0.001 0.000 0.220 101 D C 0.676 176.982 176.300 0.010 0.000 1.039 101 D CA 0.368 54.372 54.000 0.007 0.000 0.866 101 D CB -0.173 40.632 40.800 0.008 0.000 0.913 101 D HN 0.598 nan 8.370 nan 0.000 0.523 102 T N -2.433 112.132 114.554 0.018 0.000 2.903 102 T HA 0.614 4.964 4.350 0.001 0.000 0.299 102 T C -0.276 174.447 174.700 0.038 0.000 1.093 102 T CA -1.007 61.107 62.100 0.022 0.000 1.002 102 T CB 1.589 70.473 68.868 0.026 0.000 1.127 102 T HN 0.025 nan 8.240 nan 0.000 0.488 103 I N 3.415 124.011 120.570 0.043 0.000 2.297 103 I HA 0.320 4.491 4.170 0.001 0.000 0.291 103 I C 1.098 177.318 176.117 0.173 0.000 1.033 103 I CA -0.635 60.719 61.300 0.090 0.000 1.253 103 I CB 1.143 39.195 38.000 0.087 0.000 1.396 103 I HN 0.893 nan 8.210 nan 0.000 0.476 104 S N 5.241 121.038 115.700 0.161 0.000 2.645 104 S HA 0.112 4.582 4.470 0.001 0.000 0.266 104 S C 0.942 175.623 174.600 0.134 0.000 1.258 104 S CA -0.350 57.960 58.200 0.183 0.000 0.990 104 S CB 0.882 64.160 63.200 0.130 0.000 0.967 104 S HN 0.602 nan 8.310 nan 0.000 0.556 105 Y N 1.465 121.643 120.300 -0.203 0.000 2.224 105 Y HA -0.091 4.460 4.550 0.001 0.000 0.289 105 Y C 2.630 178.554 175.900 0.040 0.000 1.146 105 Y CA 2.004 59.804 58.100 -0.500 0.000 1.182 105 Y CB -0.534 37.580 38.460 -0.576 0.000 0.983 105 Y HN 0.823 nan 8.280 nan 0.000 0.524 106 R N 0.885 121.471 120.500 0.144 0.000 2.080 106 R HA -0.171 4.170 4.340 0.001 0.000 0.236 106 R C 1.749 178.015 176.300 -0.056 0.000 1.137 106 R CA 2.419 58.579 56.100 0.100 0.000 0.943 106 R CB -0.936 29.475 30.300 0.186 0.000 0.846 106 R HN 0.287 nan 8.270 nan 0.000 0.431 107 D N -0.587 119.819 120.400 0.011 0.000 2.144 107 D HA -0.151 4.490 4.640 0.001 0.000 0.200 107 D C 1.638 177.920 176.300 -0.031 0.000 0.978 107 D CA 1.154 55.149 54.000 -0.007 0.000 0.833 107 D CB -0.319 40.502 40.800 0.035 0.000 0.961 107 D HN 0.248 nan 8.370 nan 0.000 0.470 108 F N 1.216 121.066 119.950 -0.166 0.000 2.134 108 F HA -0.202 4.325 4.527 -0.000 0.000 0.299 108 F C 2.170 177.750 175.800 -0.366 0.000 1.097 108 F CA 1.020 58.903 58.000 -0.195 0.000 1.264 108 F CB -0.130 38.824 39.000 -0.077 0.000 1.001 108 F HN -0.218 nan 8.300 nan 0.000 0.479 109 V N 0.761 120.466 119.914 -0.348 0.000 2.358 109 V HA -0.306 3.814 4.120 0.001 0.000 0.246 109 V C 2.125 177.901 176.094 -0.531 0.000 1.047 109 V CA 2.014 63.980 62.300 -0.558 0.000 1.035 109 V CB -0.896 30.606 31.823 -0.535 0.000 0.658 109 V HN 0.339 nan 8.190 nan 0.000 0.452 110 N N -0.119 118.380 118.700 -0.336 0.000 2.149 110 N HA -0.213 4.528 4.740 0.001 0.000 0.188 110 N C 1.733 177.089 175.510 -0.257 0.000 1.019 110 N CA 1.882 54.805 53.050 -0.212 0.000 0.857 110 N CB -0.429 37.991 38.487 -0.111 0.000 0.997 110 N HN 0.510 nan 8.380 nan 0.000 0.426 111 M N -0.205 119.202 119.600 -0.323 0.000 2.077 111 M HA -0.097 4.384 4.480 0.001 0.000 0.261 111 M C 1.518 177.555 176.300 -0.437 0.000 1.070 111 M CA 1.329 56.430 55.300 -0.333 0.000 1.125 111 M CB 0.019 32.408 32.600 -0.351 0.000 1.339 111 M HN -0.014 nan 8.290 nan 0.000 0.409 112 M N 0.177 119.347 119.600 -0.716 0.000 2.213 112 M HA -0.126 4.355 4.480 0.001 0.000 0.263 112 M C 1.909 177.891 176.300 -0.531 0.000 1.062 112 M CA 1.484 56.273 55.300 -0.851 0.000 1.105 112 M CB -1.105 30.439 32.600 -1.760 0.000 1.385 112 M HN 0.392 nan 8.290 nan 0.000 0.417 113 L N -1.322 119.649 121.223 -0.419 0.000 2.554 113 L HA 0.200 4.541 4.340 0.001 0.000 0.225 113 L C 1.325 178.123 176.870 -0.120 0.000 1.104 113 L CA -0.462 54.266 54.840 -0.187 0.000 0.866 113 L CB -0.422 41.539 42.059 -0.164 0.000 1.047 113 L HN 0.195 nan 8.230 nan 0.000 0.468 114 G N -0.244 108.468 108.800 -0.147 0.000 2.527 114 G HA2 0.101 4.062 3.960 0.001 0.000 0.248 114 G HA3 0.101 4.062 3.960 0.001 0.000 0.248 114 G C 0.635 175.488 174.900 -0.078 0.000 1.231 114 G CA -0.351 44.692 45.100 -0.095 0.000 0.838 114 G HN -0.039 nan 8.290 nan 0.000 0.570 115 K N 0.325 120.694 120.400 -0.052 0.000 2.243 115 K HA -0.011 4.310 4.320 0.001 0.000 0.201 115 K C 1.469 178.042 176.600 -0.044 0.000 1.051 115 K CA -0.040 56.222 56.287 -0.042 0.000 0.970 115 K CB -0.085 32.399 32.500 -0.027 0.000 0.755 115 K HN 0.628 nan 8.250 nan 0.000 0.465 116 R N 1.530 122.001 120.500 -0.048 0.000 2.538 116 R HA 0.025 4.366 4.340 0.001 0.000 0.282 116 R C -0.592 175.673 176.300 -0.058 0.000 1.009 116 R CA 0.416 56.487 56.100 -0.047 0.000 1.063 116 R CB 0.363 30.636 30.300 -0.046 0.000 0.945 116 R HN -0.221 nan 8.270 nan 0.000 0.414 117 S N 3.096 118.767 115.700 -0.049 0.000 2.461 117 S HA 0.487 4.957 4.470 0.001 0.000 0.322 117 S C -0.601 173.970 174.600 -0.048 0.000 1.063 117 S CA -0.490 57.677 58.200 -0.054 0.000 1.120 117 S CB 1.074 64.248 63.200 -0.042 0.000 0.968 117 S HN 0.767 nan 8.310 nan 0.000 0.467 118 A N 3.615 126.398 122.820 -0.062 0.000 2.351 118 A HA 0.415 4.735 4.320 0.001 0.000 0.257 118 A C 1.402 178.965 177.584 -0.034 0.000 1.087 118 A CA -0.461 51.547 52.037 -0.049 0.000 0.798 118 A CB 0.227 19.188 19.000 -0.065 0.000 1.033 118 A HN 0.677 nan 8.150 nan 0.000 0.488 119 V N 1.712 121.616 119.914 -0.017 0.000 2.469 119 V HA -0.215 3.906 4.120 0.001 0.000 0.251 119 V C 2.345 178.445 176.094 0.011 0.000 1.064 119 V CA 2.191 64.489 62.300 -0.002 0.000 1.066 119 V CB -1.034 30.791 31.823 0.004 0.000 0.667 119 V HN 0.841 nan 8.190 nan 0.000 0.461 120 L N 0.408 121.640 121.223 0.015 0.000 2.056 120 L HA -0.142 4.199 4.340 0.001 0.000 0.207 120 L C 2.387 179.282 176.870 0.041 0.000 1.078 120 L CA 2.149 57.022 54.840 0.055 0.000 0.749 120 L CB -0.809 41.297 42.059 0.079 0.000 0.901 120 L HN 0.252 nan 8.230 nan 0.000 0.433 121 K N -0.961 119.421 120.400 -0.030 0.000 2.026 121 K HA -0.194 4.127 4.320 0.001 0.000 0.208 121 K C 2.061 178.646 176.600 -0.024 0.000 1.048 121 K CA 1.658 57.903 56.287 -0.070 0.000 0.929 121 K CB -0.190 32.232 32.500 -0.130 0.000 0.713 121 K HN 0.241 nan 8.250 nan 0.000 0.439 122 L N 0.823 122.036 121.223 -0.016 0.000 2.042 122 L HA -0.170 4.171 4.340 0.001 0.000 0.210 122 L C 2.301 179.180 176.870 0.014 0.000 1.076 122 L CA 1.246 56.084 54.840 -0.004 0.000 0.749 122 L CB -0.778 41.278 42.059 -0.005 0.000 0.893 122 L HN 0.048 nan 8.230 nan 0.000 0.432 123 V N -0.826 119.105 119.914 0.028 0.000 2.427 123 V HA -0.301 3.820 4.120 0.001 0.000 0.248 123 V C 2.590 178.716 176.094 0.053 0.000 1.051 123 V CA 1.256 63.580 62.300 0.041 0.000 1.048 123 V CB -0.442 31.413 31.823 0.052 0.000 0.666 123 V HN 0.356 nan 8.190 nan 0.000 0.456 124 M N -0.229 119.416 119.600 0.075 0.000 2.115 124 M HA -0.140 4.341 4.480 0.001 0.000 0.258 124 M C 1.427 177.765 176.300 0.062 0.000 1.071 124 M CA 1.899 57.255 55.300 0.094 0.000 1.100 124 M CB -0.770 31.904 32.600 0.123 0.000 1.292 124 M HN 0.450 nan 8.290 nan 0.000 0.415 125 M N 0.000 119.627 119.600 0.044 0.000 2.572 125 M HA 0.000 4.481 4.480 0.001 0.000 0.227 125 M CA 0.000 55.321 55.300 0.036 0.000 0.988 125 M CB 0.000 32.617 32.600 0.029 0.000 1.302 125 M HN 0.000 nan 8.290 nan 0.000 0.411