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 1d3b_1_L DATA FIRST_RESID 2 DATA SEQUENCE TVGKSSKMLQ HIDYRMRCIL QDGRIFIGTF KAFDKHMNLI LCDCDEFRKI DATA SEQUENCE KPKNSKQAER EEKRVLGLVL LRGENLVSMT VEGPPPKDTG 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.660 174.700 -0.066 0.000 1.109 2 T CA 0.000 62.079 62.100 -0.036 0.000 1.349 2 T CB 0.000 68.859 68.868 -0.015 0.000 0.612 3 V N 2.667 122.535 119.914 -0.078 0.000 2.694 3 V HA 0.381 4.501 4.120 0.000 0.000 0.306 3 V C 1.612 177.679 176.094 -0.045 0.000 1.054 3 V CA 2.019 64.269 62.300 -0.084 0.000 1.161 3 V CB 0.403 32.184 31.823 -0.071 0.000 0.916 3 V HN 1.140 nan 8.190 nan 0.000 0.490 4 G N 4.053 112.835 108.800 -0.030 0.000 2.175 4 G HA2 -0.172 3.788 3.960 0.000 0.000 0.244 4 G HA3 -0.172 3.788 3.960 0.000 0.000 0.244 4 G C 0.069 174.972 174.900 0.005 0.000 0.982 4 G CA -0.131 44.970 45.100 0.002 0.000 0.641 4 G HN 0.541 nan 8.290 nan 0.000 0.527 5 K N 1.050 121.440 120.400 -0.015 0.000 2.626 5 K HA 0.562 4.882 4.320 0.000 0.000 0.223 5 K C 1.137 177.733 176.600 -0.006 0.000 0.992 5 K CA 0.039 56.325 56.287 -0.003 0.000 1.024 5 K CB 1.068 33.560 32.500 -0.015 0.000 1.225 5 K HN 0.096 nan 8.250 nan 0.000 0.498 6 S N 0.247 115.997 115.700 0.083 0.000 2.387 6 S HA -0.216 4.254 4.470 0.000 0.000 0.230 6 S C 1.904 176.603 174.600 0.166 0.000 1.035 6 S CA 2.123 60.457 58.200 0.223 0.000 1.014 6 S CB 0.013 63.448 63.200 0.391 0.000 0.836 6 S HN 0.718 nan 8.310 nan 0.000 0.466 7 S N 2.031 117.784 115.700 0.089 0.000 2.368 7 S HA -0.077 4.393 4.470 0.000 0.000 0.224 7 S C 1.717 176.313 174.600 -0.006 0.000 1.029 7 S CA 0.888 59.119 58.200 0.053 0.000 0.988 7 S CB -0.344 62.874 63.200 0.029 0.000 0.838 7 S HN 0.478 nan 8.310 nan 0.000 0.462 8 K N 0.661 121.042 120.400 -0.031 0.000 2.057 8 K HA 0.066 4.386 4.320 0.000 0.000 0.207 8 K C 2.315 178.851 176.600 -0.107 0.000 1.049 8 K CA 1.667 57.912 56.287 -0.070 0.000 0.931 8 K CB -0.367 32.109 32.500 -0.041 0.000 0.714 8 K HN 0.426 nan 8.250 nan 0.000 0.440 9 M N 0.554 120.067 119.600 -0.145 0.000 2.374 9 M HA -0.122 4.358 4.480 0.000 0.000 0.264 9 M C 2.038 178.304 176.300 -0.056 0.000 1.067 9 M CA 0.793 55.985 55.300 -0.179 0.000 1.103 9 M CB -0.158 32.053 32.600 -0.649 0.000 1.402 9 M HN 0.069 nan 8.290 nan 0.000 0.444 10 L N 1.169 122.398 121.223 0.009 0.000 2.079 10 L HA -0.251 4.089 4.340 0.000 0.000 0.210 10 L C 2.656 179.542 176.870 0.026 0.000 1.081 10 L CA 1.917 56.852 54.840 0.158 0.000 0.752 10 L CB -0.602 41.562 42.059 0.174 0.000 0.896 10 L HN 0.445 nan 8.230 nan 0.000 0.433 11 Q N -2.368 117.360 119.800 -0.121 0.000 2.437 11 Q HA -0.202 4.138 4.340 0.000 0.000 0.210 11 Q C 1.155 176.970 176.000 -0.309 0.000 0.972 11 Q CA 1.791 57.457 55.803 -0.228 0.000 0.903 11 Q CB -0.538 27.980 28.738 -0.367 0.000 0.967 11 Q HN 0.636 nan 8.270 nan 0.000 0.486 12 H N -0.332 118.747 119.070 0.015 0.000 2.551 12 H HA 0.246 4.802 4.556 0.000 0.000 0.271 12 H C 0.163 175.680 175.328 0.314 0.000 0.984 12 H CA -0.886 55.176 56.048 0.023 0.000 1.164 12 H CB 0.625 30.456 29.762 0.115 0.000 1.437 12 H HN 0.141 nan 8.280 nan 0.000 0.550 13 I N 2.009 122.696 120.570 0.195 0.000 2.880 13 I HA -0.236 3.934 4.170 0.000 0.000 0.296 13 I C 0.648 176.881 176.117 0.193 0.000 1.220 13 I CA 1.002 62.261 61.300 -0.068 0.000 1.435 13 I CB 0.316 38.221 38.000 -0.158 0.000 1.339 13 I HN 0.559 nan 8.210 nan 0.000 0.583 14 D N 2.906 123.378 120.400 0.119 0.000 2.653 14 D HA -0.264 4.376 4.640 0.000 0.000 0.184 14 D C -0.187 176.208 176.300 0.159 0.000 0.993 14 D CA 1.252 55.322 54.000 0.117 0.000 1.027 14 D CB -1.066 39.761 40.800 0.044 0.000 1.089 14 D HN 0.474 nan 8.370 nan 0.000 0.447 15 Y N 0.632 121.029 120.300 0.163 0.000 2.314 15 Y HA 0.326 4.876 4.550 0.000 0.000 0.334 15 Y C 1.565 177.564 175.900 0.165 0.000 1.266 15 Y CA 0.054 58.249 58.100 0.158 0.000 1.391 15 Y CB 0.602 39.177 38.460 0.193 0.000 1.306 15 Y HN -0.280 nan 8.280 nan 0.000 0.558 16 R N 2.862 123.510 120.500 0.246 0.000 2.248 16 R HA 0.307 4.647 4.340 0.000 0.000 0.328 16 R C -0.830 175.560 176.300 0.151 0.000 1.067 16 R CA -0.237 55.966 56.100 0.171 0.000 0.924 16 R CB 0.327 30.691 30.300 0.106 0.000 1.013 16 R HN 0.487 nan 8.270 nan 0.000 0.454 17 M N 2.234 121.902 119.600 0.115 0.000 2.598 17 M HA 0.374 4.854 4.480 0.000 0.000 0.317 17 M C -0.072 176.220 176.300 -0.012 0.000 1.179 17 M CA -0.816 54.483 55.300 -0.001 0.000 0.936 17 M CB 1.893 34.424 32.600 -0.115 0.000 1.713 17 M HN 0.392 nan 8.290 nan 0.000 0.460 18 R N 1.290 121.758 120.500 -0.054 0.000 2.215 18 R HA 0.509 4.849 4.340 0.000 0.000 0.336 18 R C -1.603 174.671 176.300 -0.045 0.000 0.996 18 R CA -0.190 55.891 56.100 -0.031 0.000 0.847 18 R CB 0.368 30.633 30.300 -0.059 0.000 1.127 18 R HN 0.793 nan 8.270 nan 0.000 0.465 19 C N 7.065 126.376 119.300 0.018 0.000 2.251 19 C HA 0.488 4.948 4.460 0.000 0.000 0.323 19 C C 0.196 175.252 174.990 0.111 0.000 1.241 19 C CA -0.835 58.193 59.018 0.017 0.000 1.601 19 C CB -0.302 27.450 27.740 0.019 0.000 2.251 19 C HN 0.725 nan 8.230 nan 0.000 0.488 20 I N 4.433 125.035 120.570 0.053 0.000 2.354 20 I HA 0.348 4.518 4.170 0.000 0.000 0.292 20 I C 0.119 176.284 176.117 0.081 0.000 0.989 20 I CA -0.230 61.118 61.300 0.080 0.000 1.188 20 I CB 0.831 38.845 38.000 0.024 0.000 1.342 20 I HN 0.464 nan 8.210 nan 0.000 0.457 21 L N 4.844 126.148 121.223 0.136 0.000 2.475 21 L HA 0.176 4.516 4.340 0.000 0.000 0.253 21 L C 1.636 178.542 176.870 0.061 0.000 1.198 21 L CA -0.144 54.756 54.840 0.100 0.000 0.814 21 L CB 0.442 42.594 42.059 0.154 0.000 1.134 21 L HN 0.711 nan 8.230 nan 0.000 0.478 22 Q N 0.600 120.426 119.800 0.042 0.000 2.197 22 Q HA -0.230 4.110 4.340 0.000 0.000 0.207 22 Q C 0.982 177.000 176.000 0.030 0.000 0.984 22 Q CA 2.097 57.917 55.803 0.029 0.000 0.869 22 Q CB 0.110 28.862 28.738 0.022 0.000 0.906 22 Q HN 0.811 nan 8.270 nan 0.000 0.426 23 D N -2.283 118.142 120.400 0.041 0.000 2.340 23 D HA 0.076 4.716 4.640 0.000 0.000 0.220 23 D C 1.016 177.337 176.300 0.036 0.000 1.039 23 D CA 0.814 54.835 54.000 0.036 0.000 0.866 23 D CB 0.154 40.978 40.800 0.040 0.000 0.913 23 D HN 0.390 nan 8.370 nan 0.000 0.523 24 G N 0.341 109.166 108.800 0.042 0.000 2.175 24 G HA2 -0.327 3.633 3.960 0.000 0.000 0.244 24 G HA3 -0.327 3.633 3.960 0.000 0.000 0.244 24 G C 0.270 175.191 174.900 0.036 0.000 0.982 24 G CA -0.169 44.950 45.100 0.032 0.000 0.641 24 G HN 0.446 nan 8.290 nan 0.000 0.527 25 R N -0.157 120.380 120.500 0.062 0.000 2.537 25 R HA 0.523 4.863 4.340 0.000 0.000 0.280 25 R C 0.390 176.706 176.300 0.027 0.000 1.058 25 R CA 0.298 56.412 56.100 0.023 0.000 1.057 25 R CB 0.433 30.791 30.300 0.096 0.000 0.973 25 R HN 0.354 nan 8.270 nan 0.000 0.438 26 I N 3.386 123.890 120.570 -0.109 0.000 2.404 26 I HA 0.287 4.457 4.170 0.000 0.000 0.293 26 I C -0.772 175.206 176.117 -0.232 0.000 0.992 26 I CA -0.506 60.773 61.300 -0.034 0.000 1.149 26 I CB 1.236 39.242 38.000 0.011 0.000 1.315 26 I HN 0.368 nan 8.210 nan 0.000 0.446 27 F N 6.642 126.649 119.950 0.096 0.000 2.427 27 F HA 0.543 5.070 4.527 0.000 0.000 0.348 27 F C -0.060 175.797 175.800 0.096 0.000 1.125 27 F CA -0.444 57.612 58.000 0.094 0.000 0.989 27 F CB 1.257 40.285 39.000 0.047 0.000 1.165 27 F HN 0.148 nan 8.300 nan 0.000 0.442 28 I N 3.227 123.948 120.570 0.252 0.000 2.382 28 I HA 0.750 4.920 4.170 0.000 0.000 0.286 28 I C 0.218 176.446 176.117 0.184 0.000 1.002 28 I CA -0.301 61.114 61.300 0.191 0.000 1.135 28 I CB 1.472 39.579 38.000 0.178 0.000 1.288 28 I HN 0.721 nan 8.210 nan 0.000 0.448 29 G N 3.120 112.015 108.800 0.158 0.000 2.600 29 G HA2 0.415 4.375 3.960 0.000 0.000 0.293 29 G HA3 0.415 4.375 3.960 0.000 0.000 0.293 29 G C -1.261 173.737 174.900 0.164 0.000 1.408 29 G CA -0.464 44.728 45.100 0.154 0.000 0.782 29 G HN 0.290 nan 8.290 nan 0.000 0.482 30 T N 1.413 116.062 114.554 0.158 0.000 2.737 30 T HA 0.289 4.639 4.350 0.000 0.000 0.296 30 T C -0.502 174.351 174.700 0.255 0.000 0.922 30 T CA 0.012 62.218 62.100 0.178 0.000 1.079 30 T CB 0.485 69.422 68.868 0.116 0.000 0.892 30 T HN 0.370 nan 8.240 nan 0.000 0.514 31 F N 4.944 124.961 119.950 0.113 0.000 2.487 31 F HA 0.275 4.802 4.527 -0.000 0.000 0.364 31 F C 0.925 176.804 175.800 0.131 0.000 1.126 31 F CA -1.055 57.019 58.000 0.123 0.000 1.135 31 F CB 0.384 39.463 39.000 0.132 0.000 1.127 31 F HN 0.327 nan 8.300 nan 0.000 0.559 32 K N 4.393 124.832 120.400 0.065 0.000 2.348 32 K HA 0.479 4.799 4.320 0.000 0.000 0.194 32 K C 0.058 176.573 176.600 -0.141 0.000 1.052 32 K CA 0.606 56.855 56.287 -0.064 0.000 1.004 32 K CB 0.298 32.811 32.500 0.021 0.000 0.873 32 K HN 0.542 nan 8.250 nan 0.000 0.523 33 A N 0.644 123.417 122.820 -0.078 0.000 2.597 33 A HA 0.650 4.970 4.320 0.000 0.000 0.292 33 A C -1.586 176.171 177.584 0.289 0.000 1.057 33 A CA -0.942 51.087 52.037 -0.013 0.000 0.674 33 A CB 0.681 19.674 19.000 -0.011 0.000 1.278 33 A HN 0.129 nan 8.150 nan 0.000 0.416 34 F N -0.146 119.857 119.950 0.088 0.000 2.686 34 F HA 0.865 5.392 4.527 0.000 0.000 0.311 34 F C -0.991 174.859 175.800 0.082 0.000 1.128 34 F CA -0.619 57.490 58.000 0.183 0.000 0.946 34 F CB 1.299 40.501 39.000 0.337 0.000 1.336 34 F HN 0.730 nan 8.300 nan 0.000 0.457 35 D N -0.402 120.044 120.400 0.075 0.000 2.714 35 D HA 0.250 4.890 4.640 0.000 0.000 0.278 35 D C 0.152 176.466 176.300 0.024 0.000 1.102 35 D CA -0.716 53.217 54.000 -0.112 0.000 1.108 35 D CB 1.274 42.050 40.800 -0.039 0.000 1.444 35 D HN 0.764 nan 8.370 nan 0.000 0.568 36 K N -1.049 119.267 120.400 -0.139 0.000 2.362 36 K HA -0.126 4.194 4.320 0.000 0.000 0.200 36 K C 0.669 177.164 176.600 -0.175 0.000 1.046 36 K CA 0.953 57.155 56.287 -0.142 0.000 0.952 36 K CB -0.362 31.988 32.500 -0.249 0.000 0.753 36 K HN 0.344 nan 8.250 nan 0.000 0.466 37 H N 0.518 119.641 119.070 0.088 0.000 2.539 37 H HA 0.188 4.744 4.556 -0.000 0.000 0.267 37 H C 0.402 175.779 175.328 0.081 0.000 0.982 37 H CA 0.725 56.814 56.048 0.067 0.000 1.146 37 H CB 0.408 30.196 29.762 0.043 0.000 1.382 37 H HN 0.174 nan 8.280 nan 0.000 0.577 38 M N -0.353 119.373 119.600 0.210 0.000 2.976 38 M HA -0.195 4.285 4.480 0.000 0.000 0.209 38 M C -0.564 175.835 176.300 0.165 0.000 0.579 38 M CA 0.149 55.560 55.300 0.186 0.000 0.783 38 M CB -2.171 30.486 32.600 0.095 0.000 2.807 38 M HN 0.189 nan 8.290 nan 0.000 0.362 39 N N 1.684 120.495 118.700 0.185 0.000 2.518 39 N HA 0.591 5.331 4.740 0.000 0.000 0.266 39 N C 0.062 175.682 175.510 0.182 0.000 1.196 39 N CA 0.244 53.374 53.050 0.133 0.000 0.947 39 N CB 0.921 39.480 38.487 0.119 0.000 1.098 39 N HN 0.453 nan 8.380 nan 0.000 0.450 40 L N 1.431 122.738 121.223 0.141 0.000 2.333 40 L HA 0.560 4.900 4.340 0.000 0.000 0.263 40 L C -0.300 176.676 176.870 0.177 0.000 1.014 40 L CA -1.007 53.972 54.840 0.231 0.000 0.820 40 L CB 1.886 44.049 42.059 0.174 0.000 1.352 40 L HN 0.200 nan 8.230 nan 0.000 0.421 41 I N 3.294 124.007 120.570 0.238 0.000 2.362 41 I HA 0.424 4.594 4.170 0.000 0.000 0.289 41 I C -0.478 175.766 176.117 0.212 0.000 0.994 41 I CA -0.272 61.125 61.300 0.161 0.000 1.158 41 I CB 1.541 39.606 38.000 0.108 0.000 1.315 41 I HN 0.397 nan 8.210 nan 0.000 0.451 42 L N 6.198 127.517 121.223 0.159 0.000 2.343 42 L HA 0.415 4.755 4.340 0.000 0.000 0.278 42 L C -0.165 176.783 176.870 0.130 0.000 0.996 42 L CA -0.413 54.531 54.840 0.173 0.000 0.831 42 L CB 2.144 44.300 42.059 0.161 0.000 1.232 42 L HN 0.571 nan 8.230 nan 0.000 0.413 43 C N 3.382 122.757 119.300 0.125 0.000 2.466 43 C HA 0.268 4.728 4.460 0.000 0.000 0.379 43 C C 0.522 175.566 174.990 0.091 0.000 1.251 43 C CA -0.117 58.956 59.018 0.092 0.000 2.263 43 C CB -0.111 27.674 27.740 0.075 0.000 2.511 43 C HN 0.955 nan 8.230 nan 0.000 0.573 44 D N 2.951 123.395 120.400 0.073 0.000 2.735 44 D HA -0.194 4.446 4.640 0.000 0.000 0.235 44 D C -0.125 176.227 176.300 0.087 0.000 1.175 44 D CA 0.788 54.829 54.000 0.068 0.000 0.683 44 D CB -1.131 39.705 40.800 0.060 0.000 1.008 44 D HN 0.726 nan 8.370 nan 0.000 0.416 45 C N 1.132 120.491 119.300 0.099 0.000 2.388 45 C HA 0.350 4.810 4.460 0.000 0.000 0.362 45 C C 0.119 175.169 174.990 0.099 0.000 1.266 45 C CA -0.505 58.592 59.018 0.132 0.000 2.028 45 C CB 0.581 28.425 27.740 0.172 0.000 2.440 45 C HN 0.233 nan 8.230 nan 0.000 0.547 46 D N 2.636 123.091 120.400 0.093 0.000 2.340 46 D HA 0.397 5.037 4.640 0.000 0.000 0.240 46 D C -0.828 175.409 176.300 -0.105 0.000 1.001 46 D CA -0.098 53.879 54.000 -0.040 0.000 0.888 46 D CB 1.758 42.523 40.800 -0.058 0.000 1.310 46 D HN 0.748 nan 8.370 nan 0.000 0.474 47 E N 1.038 121.031 120.200 -0.345 0.000 2.187 47 E HA 0.435 4.785 4.350 0.000 0.000 0.268 47 E C -1.398 174.856 176.600 -0.577 0.000 0.896 47 E CA -0.576 55.517 56.400 -0.512 0.000 0.766 47 E CB 0.875 30.252 29.700 -0.539 0.000 1.142 47 E HN 0.142 nan 8.360 nan 0.000 0.408 48 F N 2.819 122.573 119.950 -0.327 0.000 2.507 48 F HA 0.508 5.035 4.527 0.000 0.000 0.325 48 F C 0.110 175.794 175.800 -0.193 0.000 1.116 48 F CA -0.754 57.129 58.000 -0.195 0.000 0.930 48 F CB 1.823 40.744 39.000 -0.132 0.000 1.146 48 F HN 0.276 nan 8.300 nan 0.000 0.447 49 R N 2.577 123.084 120.500 0.011 0.000 2.534 49 R HA 0.505 4.845 4.340 0.000 0.000 0.301 49 R C -1.020 175.294 176.300 0.024 0.000 0.961 49 R CA -1.062 55.031 56.100 -0.012 0.000 0.871 49 R CB 2.328 32.604 30.300 -0.040 0.000 1.170 49 R HN 0.548 nan 8.270 nan 0.000 0.446 50 K N 3.531 123.942 120.400 0.019 0.000 2.265 50 K HA 0.446 4.766 4.320 0.000 0.000 0.267 50 K C -0.533 176.071 176.600 0.007 0.000 0.994 50 K CA -0.337 55.959 56.287 0.016 0.000 0.860 50 K CB 1.513 34.018 32.500 0.009 0.000 1.099 50 K HN 0.378 nan 8.250 nan 0.000 0.448 51 I N 2.879 123.453 120.570 0.006 0.000 2.406 51 I HA 0.220 4.390 4.170 0.000 0.000 0.290 51 I C -0.356 175.762 176.117 0.002 0.000 0.999 51 I CA -0.748 60.554 61.300 0.003 0.000 1.124 51 I CB 1.738 39.739 38.000 0.001 0.000 1.289 51 I HN 0.409 nan 8.210 nan 0.000 0.441 52 K N 8.209 128.610 120.400 0.002 0.000 2.347 52 K HA 0.476 4.796 4.320 0.000 0.000 0.262 52 K C -2.449 174.152 176.600 0.001 0.000 1.052 52 K CA -1.474 54.814 56.287 0.001 0.000 0.946 52 K CB 0.810 33.310 32.500 0.000 0.000 1.220 52 K HN 0.211 nan 8.250 nan 0.000 0.450 53 P HA -0.013 nan 4.420 nan 0.000 0.266 53 P C -0.023 177.277 177.300 0.000 0.000 1.195 53 P CA -0.145 62.955 63.100 0.000 0.000 0.768 53 P CB 0.777 32.477 31.700 0.000 0.000 0.838 54 K N 1.503 121.904 120.400 0.000 0.000 2.034 54 K HA -0.215 4.105 4.320 0.000 0.000 0.214 54 K C 0.898 177.498 176.600 0.000 0.000 1.051 54 K CA 1.372 57.659 56.287 0.000 0.000 0.931 54 K CB -0.422 32.078 32.500 0.001 0.000 0.715 54 K HN 0.554 nan 8.250 nan 0.000 0.446 55 N N 1.816 120.516 118.700 0.000 0.000 2.400 55 N HA -0.035 4.705 4.740 0.000 0.000 0.267 55 N C -0.673 174.837 175.510 -0.000 0.000 1.208 55 N CA -0.332 52.718 53.050 -0.000 0.000 0.951 55 N CB 0.470 38.957 38.487 -0.000 0.000 1.227 55 N HN 0.021 nan 8.380 nan 0.000 0.488 56 S N 3.347 119.046 115.700 -0.000 0.000 2.573 56 S HA 0.070 4.540 4.470 0.000 0.000 0.277 56 S C 0.589 175.188 174.600 -0.001 0.000 1.346 56 S CA 0.418 58.618 58.200 -0.001 0.000 1.034 56 S CB 0.327 63.526 63.200 -0.001 0.000 0.879 56 S HN 0.876 nan 8.310 nan 0.000 0.528 57 K N -0.213 120.186 120.400 -0.001 0.000 3.573 57 K HA -0.166 4.154 4.320 0.000 0.000 0.265 57 K C 0.147 176.746 176.600 -0.001 0.000 0.951 57 K CA 0.899 57.185 56.287 -0.001 0.000 1.139 57 K CB -1.091 31.409 32.500 -0.001 0.000 1.272 57 K HN 0.794 nan 8.250 nan 0.000 0.556 58 Q N 1.355 121.155 119.800 -0.001 0.000 2.261 58 Q HA 0.523 4.864 4.340 0.000 0.000 0.252 58 Q C -0.364 175.636 176.000 -0.000 0.000 0.915 58 Q CA 0.182 55.985 55.803 -0.000 0.000 0.915 58 Q CB 1.196 29.933 28.738 -0.000 0.000 1.204 58 Q HN 0.296 nan 8.270 nan 0.000 0.421 59 A N 3.672 126.492 122.820 -0.000 0.000 2.511 59 A HA 0.020 4.340 4.320 0.000 0.000 0.242 59 A C -0.035 177.550 177.584 0.001 0.000 1.069 59 A CA -0.031 52.006 52.037 0.000 0.000 0.763 59 A CB 0.201 19.201 19.000 0.001 0.000 1.001 59 A HN 0.883 nan 8.150 nan 0.000 0.498 60 E N 1.143 121.344 120.200 0.001 0.000 2.392 60 E HA 0.303 4.653 4.350 0.000 0.000 0.264 60 E C 0.149 176.751 176.600 0.004 0.000 1.024 60 E CA -0.124 56.277 56.400 0.001 0.000 0.903 60 E CB 0.453 30.153 29.700 0.000 0.000 0.963 60 E HN 0.600 nan 8.360 nan 0.000 0.432 61 R N 3.040 123.543 120.500 0.005 0.000 2.686 61 R HA 0.247 4.587 4.340 0.000 0.000 0.283 61 R C -1.388 174.921 176.300 0.015 0.000 0.978 61 R CA -0.663 55.442 56.100 0.009 0.000 0.897 61 R CB 1.632 31.934 30.300 0.004 0.000 1.192 61 R HN 0.697 nan 8.270 nan 0.000 0.457 62 E N 2.758 122.974 120.200 0.027 0.000 2.176 62 E HA 0.217 4.567 4.350 0.000 0.000 0.267 62 E C -1.312 175.318 176.600 0.049 0.000 0.893 62 E CA -0.476 55.956 56.400 0.053 0.000 0.761 62 E CB 1.460 31.210 29.700 0.082 0.000 1.133 62 E HN 0.512 nan 8.360 nan 0.000 0.409 63 E N 3.696 123.911 120.200 0.025 0.000 2.183 63 E HA 0.311 4.662 4.350 0.000 0.000 0.271 63 E C -0.898 175.627 176.600 -0.125 0.000 0.919 63 E CA -0.851 55.529 56.400 -0.035 0.000 0.781 63 E CB 2.304 31.975 29.700 -0.049 0.000 1.140 63 E HN 0.217 nan 8.360 nan 0.000 0.402 64 K N 2.815 123.090 120.400 -0.208 0.000 2.270 64 K HA 0.463 4.783 4.320 0.000 0.000 0.255 64 K C -1.052 175.343 176.600 -0.342 0.000 0.936 64 K CA -0.737 55.260 56.287 -0.484 0.000 0.809 64 K CB 1.548 33.728 32.500 -0.533 0.000 1.131 64 K HN 0.386 nan 8.250 nan 0.000 0.427 65 R N 2.887 123.150 120.500 -0.395 0.000 2.621 65 R HA 0.355 4.695 4.340 0.000 0.000 0.292 65 R C -1.401 174.766 176.300 -0.220 0.000 0.969 65 R CA -0.670 55.289 56.100 -0.234 0.000 0.887 65 R CB 1.899 32.090 30.300 -0.181 0.000 1.180 65 R HN 0.345 nan 8.270 nan 0.000 0.450 66 V N 6.685 126.519 119.914 -0.134 0.000 2.432 66 V HA 0.164 4.284 4.120 0.000 0.000 0.271 66 V C 0.867 176.938 176.094 -0.038 0.000 1.046 66 V CA -0.064 62.186 62.300 -0.083 0.000 0.945 66 V CB 1.313 33.106 31.823 -0.049 0.000 0.992 66 V HN 0.809 nan 8.190 nan 0.000 0.471 67 L N 3.744 124.964 121.223 -0.005 0.000 2.433 67 L HA 0.544 4.884 4.340 0.000 0.000 0.200 67 L C 1.333 178.227 176.870 0.040 0.000 1.059 67 L CA 0.946 55.805 54.840 0.032 0.000 0.835 67 L CB -0.127 41.984 42.059 0.087 0.000 1.076 67 L HN 0.919 nan 8.230 nan 0.000 0.481 68 G N 0.520 109.349 108.800 0.048 0.000 2.408 68 G HA2 -0.184 3.776 3.960 0.000 0.000 0.204 68 G HA3 -0.184 3.776 3.960 0.000 0.000 0.204 68 G C -1.413 173.522 174.900 0.059 0.000 1.186 68 G CA -0.397 44.730 45.100 0.045 0.000 1.139 68 G HN -0.025 nan 8.290 nan 0.000 0.563 69 L N 1.286 122.539 121.223 0.050 0.000 2.325 69 L HA 0.682 5.022 4.340 0.000 0.000 0.284 69 L C 0.201 177.103 176.870 0.054 0.000 1.089 69 L CA -0.365 54.507 54.840 0.054 0.000 0.836 69 L CB 0.854 42.938 42.059 0.042 0.000 1.184 69 L HN 0.617 nan 8.230 nan 0.000 0.444 70 V N 6.467 126.421 119.914 0.066 0.000 2.513 70 V HA 0.377 4.497 4.120 0.000 0.000 0.299 70 V C -0.151 175.961 176.094 0.030 0.000 1.035 70 V CA -0.706 61.623 62.300 0.049 0.000 0.889 70 V CB 1.861 33.726 31.823 0.070 0.000 0.988 70 V HN 0.649 nan 8.190 nan 0.000 0.440 71 L N 5.599 126.825 121.223 0.005 0.000 2.264 71 L HA 0.558 4.898 4.340 0.000 0.000 0.287 71 L C -0.831 176.007 176.870 -0.054 0.000 1.039 71 L CA -0.558 54.283 54.840 0.002 0.000 0.829 71 L CB 1.013 43.078 42.059 0.009 0.000 1.211 71 L HN 0.598 nan 8.230 nan 0.000 0.427 72 L N 5.632 126.806 121.223 -0.080 0.000 2.264 72 L HA 0.420 4.760 4.340 0.000 0.000 0.289 72 L C 0.084 176.888 176.870 -0.110 0.000 1.044 72 L CA -0.075 54.648 54.840 -0.194 0.000 0.807 72 L CB 0.784 42.661 42.059 -0.304 0.000 1.192 72 L HN 0.535 nan 8.230 nan 0.000 0.425 73 R N 3.417 123.853 120.500 -0.107 0.000 2.489 73 R HA 0.132 4.472 4.340 0.000 0.000 0.287 73 R C 1.061 177.341 176.300 -0.034 0.000 1.053 73 R CA 0.600 56.671 56.100 -0.048 0.000 1.036 73 R CB 0.771 31.043 30.300 -0.046 0.000 0.966 73 R HN 0.987 nan 8.270 nan 0.000 0.432 74 G N 2.574 111.384 108.800 0.017 0.000 2.484 74 G HA2 -0.233 3.727 3.960 0.000 0.000 0.218 74 G HA3 -0.233 3.727 3.960 0.000 0.000 0.218 74 G C 1.053 175.966 174.900 0.023 0.000 1.130 74 G CA 0.168 45.287 45.100 0.031 0.000 0.784 74 G HN 0.759 nan 8.290 nan 0.000 0.543 75 E N 0.841 121.051 120.200 0.016 0.000 2.333 75 E HA -0.094 4.256 4.350 0.000 0.000 0.198 75 E C 1.269 177.871 176.600 0.004 0.000 1.007 75 E CA 0.776 57.183 56.400 0.012 0.000 0.845 75 E CB -0.176 29.524 29.700 -0.001 0.000 0.766 75 E HN 0.333 nan 8.360 nan 0.000 0.507 76 N N 0.697 119.394 118.700 -0.005 0.000 2.299 76 N HA 0.052 4.792 4.740 0.000 0.000 0.187 76 N C 0.123 175.634 175.510 0.002 0.000 1.099 76 N CA -0.055 52.995 53.050 0.001 0.000 0.867 76 N CB 0.385 38.873 38.487 0.001 0.000 0.974 76 N HN 0.156 nan 8.380 nan 0.000 0.477 77 L N 2.335 123.552 121.223 -0.009 0.000 2.369 77 L HA 0.062 4.402 4.340 0.000 0.000 0.279 77 L C 1.108 177.972 176.870 -0.010 0.000 1.108 77 L CA 0.043 54.874 54.840 -0.014 0.000 0.852 77 L CB 0.914 42.952 42.059 -0.034 0.000 1.169 77 L HN -0.057 nan 8.230 nan 0.000 0.452 78 V N 1.256 121.166 119.914 -0.006 0.000 3.661 78 V HA 0.477 4.597 4.120 0.000 0.000 0.271 78 V C 0.508 176.587 176.094 -0.025 0.000 1.315 78 V CA 0.665 62.959 62.300 -0.010 0.000 1.072 78 V CB -0.054 31.769 31.823 -0.000 0.000 0.830 78 V HN 0.798 nan 8.190 nan 0.000 0.443 79 S N -0.394 115.284 115.700 -0.036 0.000 2.565 79 S HA 0.752 5.222 4.470 0.000 0.000 0.274 79 S C -1.421 173.128 174.600 -0.085 0.000 1.144 79 S CA -0.632 57.534 58.200 -0.057 0.000 0.849 79 S CB 1.775 64.949 63.200 -0.043 0.000 1.103 79 S HN 0.363 nan 8.310 nan 0.000 0.455 80 M N 2.690 122.217 119.600 -0.123 0.000 2.378 80 M HA 0.507 4.987 4.480 0.000 0.000 0.289 80 M C -1.037 175.143 176.300 -0.200 0.000 1.136 80 M CA -0.383 54.809 55.300 -0.181 0.000 0.917 80 M CB 2.687 35.120 32.600 -0.278 0.000 1.669 80 M HN 0.862 nan 8.290 nan 0.000 0.461 81 T N -0.723 113.711 114.554 -0.201 0.000 2.896 81 T HA 0.712 5.062 4.350 0.000 0.000 0.297 81 T C -0.639 173.927 174.700 -0.222 0.000 1.108 81 T CA -0.921 61.056 62.100 -0.204 0.000 1.004 81 T CB 1.400 70.193 68.868 -0.126 0.000 1.159 81 T HN 0.340 nan 8.240 nan 0.000 0.499 82 V N 2.416 122.194 119.914 -0.228 0.000 2.508 82 V HA 0.263 4.383 4.120 0.000 0.000 0.281 82 V C 1.388 177.459 176.094 -0.039 0.000 1.041 82 V CA 0.061 62.275 62.300 -0.143 0.000 1.016 82 V CB 0.629 32.390 31.823 -0.103 0.000 0.984 82 V HN 1.116 nan 8.190 nan 0.000 0.478 83 E N 3.535 123.741 120.200 0.010 0.000 2.201 83 E HA 0.313 4.663 4.350 0.000 0.000 0.193 83 E C 0.681 177.310 176.600 0.048 0.000 0.957 83 E CA 1.025 57.432 56.400 0.012 0.000 0.858 83 E CB 0.661 30.366 29.700 0.008 0.000 0.816 83 E HN 0.859 nan 8.360 nan 0.000 0.475 84 G N -0.015 108.848 108.800 0.104 0.000 2.576 84 G HA2 0.387 4.347 3.960 0.000 0.000 0.290 84 G HA3 0.387 4.347 3.960 0.000 0.000 0.290 84 G C -2.979 171.995 174.900 0.124 0.000 1.442 84 G CA -0.992 44.166 45.100 0.096 0.000 0.792 84 G HN -0.064 nan 8.290 nan 0.000 0.491 85 P HA 0.339 nan 4.420 nan 0.000 0.274 85 P C -2.760 174.370 177.300 -0.284 0.000 1.256 85 P CA -1.321 61.631 63.100 -0.246 0.000 0.795 85 P CB 0.196 31.807 31.700 -0.150 0.000 1.038 86 P HA 0.152 nan 4.420 nan 0.000 0.263 86 P C -2.191 175.032 177.300 -0.128 0.000 1.195 86 P CA -0.403 62.551 63.100 -0.243 0.000 0.762 86 P CB -1.238 30.304 31.700 -0.264 0.000 0.799 87 P HA 0.148 nan 4.420 nan 0.000 0.268 87 P C -0.461 176.819 177.300 -0.033 0.000 1.205 87 P CA 0.079 63.159 63.100 -0.034 0.000 0.771 87 P CB 0.522 32.218 31.700 -0.007 0.000 0.858 88 K N 0.082 120.466 120.400 -0.027 0.000 2.533 88 K HA 0.464 4.784 4.320 0.000 0.000 0.272 88 K C -1.152 175.441 176.600 -0.013 0.000 0.985 88 K CA -1.083 55.191 56.287 -0.022 0.000 0.876 88 K CB 0.964 33.446 32.500 -0.030 0.000 1.452 88 K HN 0.113 nan 8.250 nan 0.000 0.439 89 D N 0.960 121.354 120.400 -0.010 0.000 2.450 89 D HA -0.009 4.631 4.640 0.000 0.000 0.247 89 D C -0.062 176.234 176.300 -0.006 0.000 1.162 89 D CA 0.663 54.660 54.000 -0.006 0.000 0.879 89 D CB 1.387 42.184 40.800 -0.005 0.000 1.163 89 D HN 0.631 nan 8.370 nan 0.000 0.472 90 T N 1.668 116.220 114.554 -0.004 0.000 3.085 90 T HA 0.371 4.721 4.350 0.000 0.000 0.264 90 T C 0.547 175.246 174.700 -0.002 0.000 1.019 90 T CA 0.165 62.263 62.100 -0.004 0.000 0.910 90 T CB -0.180 68.686 68.868 -0.003 0.000 1.059 90 T HN 0.384 nan 8.240 nan 0.000 0.542 91 G N 0.000 108.799 108.800 -0.002 0.000 5.446 91 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 91 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 91 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 91 G HN 0.000 nan 8.290 nan 0.000 0.925