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 3mq1_1_A DATA FIRST_RESID 32 DATA SEQUENCE NSLMERIHEQ IKKGELALFY LQEQINHFEE KPTKEMKDKI VAEMDTIIAM DATA SEQUENCE IDGVRGVLDR LMQRKDLDIF EQYNLEMAKK SGDILERDLK KEEARVKKIE DATA SEQUENCE V 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 32 N HA 0.000 nan 4.740 nan 0.000 0.220 32 N C 0.000 175.510 175.510 0.000 0.000 1.280 32 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 32 N CB 0.000 nan 38.487 nan 0.000 1.341 33 S N -0.093 115.608 115.700 0.002 0.000 2.660 33 S HA 0.086 4.556 4.470 0.000 0.000 0.228 33 S C 1.353 175.958 174.600 0.010 0.000 0.966 33 S CA 0.904 59.107 58.200 0.005 0.000 0.940 33 S CB -0.461 62.741 63.200 0.004 0.000 0.773 33 S HN 0.688 nan 8.310 nan 0.000 0.535 34 L N 0.390 121.620 121.223 0.011 0.000 2.488 34 L HA 0.341 4.681 4.340 0.000 0.000 0.186 34 L C 1.787 178.672 176.870 0.025 0.000 1.124 34 L CA 1.181 56.031 54.840 0.016 0.000 0.838 34 L CB -0.547 41.519 42.059 0.012 0.000 1.107 34 L HN 0.096 nan 8.230 nan 0.000 0.494 35 M N 0.009 119.623 119.600 0.024 0.000 2.213 35 M HA -0.113 4.367 4.480 0.000 0.000 0.263 35 M C 1.968 178.303 176.300 0.058 0.000 1.062 35 M CA 1.259 56.582 55.300 0.038 0.000 1.105 35 M CB -1.212 31.404 32.600 0.026 0.000 1.385 35 M HN 0.298 nan 8.290 nan 0.000 0.417 36 E N -0.213 120.007 120.200 0.034 0.000 2.107 36 E HA -0.134 4.216 4.350 0.000 0.000 0.191 36 E C 2.079 178.727 176.600 0.079 0.000 0.982 36 E CA 0.738 57.159 56.400 0.036 0.000 0.809 36 E CB -0.337 29.361 29.700 -0.005 0.000 0.756 36 E HN 0.535 nan 8.360 nan 0.000 0.459 37 R N 0.917 121.450 120.500 0.054 0.000 2.066 37 R HA -0.060 4.280 4.340 0.000 0.000 0.232 37 R C 2.416 178.750 176.300 0.057 0.000 1.131 37 R CA 1.043 57.172 56.100 0.049 0.000 0.955 37 R CB -0.263 30.054 30.300 0.028 0.000 0.851 37 R HN 0.085 nan 8.270 nan 0.000 0.432 38 I N 0.099 120.704 120.570 0.058 0.000 2.208 38 I HA -0.291 3.879 4.170 0.000 0.000 0.245 38 I C 2.421 178.576 176.117 0.064 0.000 1.097 38 I CA 1.789 63.118 61.300 0.049 0.000 1.363 38 I CB -0.599 37.428 38.000 0.044 0.000 1.051 38 I HN 0.393 nan 8.210 nan 0.000 0.413 39 H N 1.113 120.188 119.070 0.007 0.000 2.390 39 H HA -0.222 4.334 4.556 0.000 0.000 0.298 39 H C 2.225 177.560 175.328 0.012 0.000 1.106 39 H CA 2.598 58.652 56.048 0.010 0.000 1.297 39 H CB 0.027 29.796 29.762 0.011 0.000 1.375 39 H HN 0.424 nan 8.280 nan 0.000 0.509 40 E N 0.316 120.579 120.200 0.106 0.000 2.046 40 E HA -0.179 4.171 4.350 0.000 0.000 0.190 40 E C 2.157 178.751 176.600 -0.010 0.000 0.982 40 E CA 1.156 57.587 56.400 0.053 0.000 0.800 40 E CB -0.795 28.948 29.700 0.072 0.000 0.756 40 E HN 0.598 nan 8.360 nan 0.000 0.449 41 Q N -0.072 119.726 119.800 -0.005 0.000 2.226 41 Q HA -0.007 4.333 4.340 0.000 0.000 0.204 41 Q C 1.959 177.936 176.000 -0.038 0.000 0.975 41 Q CA 1.419 57.212 55.803 -0.017 0.000 0.866 41 Q CB -0.456 28.277 28.738 -0.008 0.000 0.915 41 Q HN 0.710 nan 8.270 nan 0.000 0.440 42 I N -0.264 120.267 120.570 -0.064 0.000 2.233 42 I HA -0.255 3.915 4.170 0.000 0.000 0.243 42 I C 2.009 178.073 176.117 -0.088 0.000 1.093 42 I CA 1.180 62.430 61.300 -0.084 0.000 1.380 42 I CB -0.274 37.656 38.000 -0.118 0.000 1.067 42 I HN 0.123 nan 8.210 nan 0.000 0.413 43 K N 0.700 121.029 120.400 -0.118 0.000 2.281 43 K HA -0.227 4.093 4.320 0.000 0.000 0.203 43 K C 2.041 178.634 176.600 -0.011 0.000 1.046 43 K CA 0.987 57.236 56.287 -0.063 0.000 0.938 43 K CB -0.099 32.361 32.500 -0.067 0.000 0.737 43 K HN 0.019 nan 8.250 nan 0.000 0.458 44 K N 0.863 121.250 120.400 -0.023 0.000 2.063 44 K HA -0.118 4.202 4.320 0.000 0.000 0.208 44 K C 1.959 178.548 176.600 -0.019 0.000 1.048 44 K CA 1.659 57.937 56.287 -0.014 0.000 0.928 44 K CB -0.738 31.749 32.500 -0.023 0.000 0.713 44 K HN 0.224 nan 8.250 nan 0.000 0.442 45 G N 0.399 109.178 108.800 -0.036 0.000 2.421 45 G HA2 -0.261 3.699 3.960 0.000 0.000 0.216 45 G HA3 -0.261 3.699 3.960 0.000 0.000 0.216 45 G C 1.257 176.109 174.900 -0.080 0.000 1.171 45 G CA 0.956 46.023 45.100 -0.054 0.000 0.775 45 G HN 0.470 nan 8.290 nan 0.000 0.543 46 E N -0.219 119.936 120.200 -0.076 0.000 2.077 46 E HA -0.094 4.256 4.350 0.000 0.000 0.193 46 E C 2.399 178.966 176.600 -0.054 0.000 0.989 46 E CA 0.682 56.982 56.400 -0.167 0.000 0.800 46 E CB -0.193 29.508 29.700 0.002 0.000 0.746 46 E HN 0.336 nan 8.360 nan 0.000 0.452 47 L N 1.303 122.602 121.223 0.128 0.000 2.013 47 L HA -0.213 4.127 4.340 0.000 0.000 0.212 47 L C 2.277 179.241 176.870 0.157 0.000 1.073 47 L CA 2.153 57.119 54.840 0.210 0.000 0.753 47 L CB -0.650 41.473 42.059 0.106 0.000 0.890 47 L HN 0.054 nan 8.230 nan 0.000 0.432 48 A N -0.581 122.269 122.820 0.049 0.000 1.883 48 A HA -0.199 4.121 4.320 0.000 0.000 0.217 48 A C 2.261 179.887 177.584 0.071 0.000 1.186 48 A CA 2.177 54.242 52.037 0.047 0.000 0.624 48 A CB -0.949 18.046 19.000 -0.008 0.000 0.822 48 A HN 0.525 nan 8.150 nan 0.000 0.444 49 L N -2.096 119.095 121.223 -0.054 0.000 2.027 49 L HA -0.155 4.185 4.340 0.000 0.000 0.206 49 L C 2.547 179.384 176.870 -0.054 0.000 1.074 49 L CA 1.301 56.066 54.840 -0.124 0.000 0.745 49 L CB -0.721 41.158 42.059 -0.299 0.000 0.898 49 L HN 0.340 nan 8.230 nan 0.000 0.433 50 F N -0.627 119.360 119.950 0.062 0.000 2.095 50 F HA -0.298 4.229 4.527 0.000 0.000 0.298 50 F C 2.578 178.426 175.800 0.080 0.000 1.104 50 F CA 1.497 59.533 58.000 0.060 0.000 1.232 50 F CB -1.146 37.889 39.000 0.058 0.000 0.987 50 F HN 0.003 nan 8.300 nan 0.000 0.475 51 Y N 0.162 120.571 120.300 0.181 0.000 2.224 51 Y HA -0.198 4.352 4.550 0.000 0.000 0.289 51 Y C 2.303 178.241 175.900 0.064 0.000 1.146 51 Y CA 1.169 59.328 58.100 0.098 0.000 1.182 51 Y CB -0.431 38.067 38.460 0.064 0.000 0.983 51 Y HN 0.054 nan 8.280 nan 0.000 0.524 52 L N 0.716 122.026 121.223 0.145 0.000 2.017 52 L HA -0.201 4.140 4.340 0.000 0.000 0.208 52 L C 2.345 179.205 176.870 -0.016 0.000 1.073 52 L CA 2.298 57.164 54.840 0.043 0.000 0.745 52 L CB -1.246 40.843 42.059 0.050 0.000 0.894 52 L HN 0.338 nan 8.230 nan 0.000 0.432 53 Q N -0.035 119.779 119.800 0.024 0.000 2.181 53 Q HA -0.217 4.123 4.340 0.000 0.000 0.205 53 Q C 2.070 178.076 176.000 0.011 0.000 0.980 53 Q CA 1.934 57.757 55.803 0.033 0.000 0.862 53 Q CB -0.192 28.596 28.738 0.083 0.000 0.905 53 Q HN 0.681 nan 8.270 nan 0.000 0.429 54 E N -0.564 119.613 120.200 -0.040 0.000 2.072 54 E HA -0.172 4.178 4.350 0.000 0.000 0.190 54 E C 2.065 178.603 176.600 -0.103 0.000 0.982 54 E CA 0.896 57.246 56.400 -0.084 0.000 0.803 54 E CB 0.023 29.626 29.700 -0.160 0.000 0.755 54 E HN 0.524 nan 8.360 nan 0.000 0.453 55 Q N 0.417 120.096 119.800 -0.202 0.000 2.084 55 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 55 Q C 2.275 178.306 176.000 0.052 0.000 0.978 55 Q CA 1.160 56.891 55.803 -0.120 0.000 0.844 55 Q CB -0.069 28.573 28.738 -0.159 0.000 0.898 55 Q HN 0.332 nan 8.270 nan 0.000 0.426 56 I N 0.987 121.577 120.570 0.034 0.000 2.226 56 I HA -0.280 3.890 4.170 0.000 0.000 0.245 56 I C 1.761 177.980 176.117 0.169 0.000 1.100 56 I CA 0.728 62.088 61.300 0.100 0.000 1.374 56 I CB -0.382 37.645 38.000 0.046 0.000 1.057 56 I HN 0.233 nan 8.210 nan 0.000 0.413 57 N N 0.390 119.152 118.700 0.104 0.000 2.043 57 N HA -0.264 4.476 4.740 0.000 0.000 0.193 57 N C 1.874 177.444 175.510 0.099 0.000 1.037 57 N CA 1.670 54.772 53.050 0.087 0.000 0.851 57 N CB -0.762 37.759 38.487 0.058 0.000 1.027 57 N HN 0.445 nan 8.380 nan 0.000 0.422 58 H N -0.464 118.625 119.070 0.031 0.000 2.387 58 H HA -0.089 4.467 4.556 0.000 0.000 0.299 58 H C 1.951 177.313 175.328 0.058 0.000 1.090 58 H CA 1.530 57.593 56.048 0.025 0.000 1.332 58 H CB -0.371 29.395 29.762 0.006 0.000 1.386 58 H HN 0.215 nan 8.280 nan 0.000 0.516 59 F N 1.485 121.462 119.950 0.044 0.000 2.102 59 F HA -0.130 4.397 4.527 0.000 0.000 0.298 59 F C 2.163 177.933 175.800 -0.051 0.000 1.105 59 F CA 1.890 59.891 58.000 0.001 0.000 1.239 59 F CB -0.306 38.709 39.000 0.025 0.000 0.991 59 F HN 0.234 nan 8.300 nan 0.000 0.474 60 E N -0.144 120.033 120.200 -0.039 0.000 2.160 60 E HA -0.290 4.060 4.350 0.000 0.000 0.195 60 E C 2.119 178.586 176.600 -0.221 0.000 0.991 60 E CA 1.463 57.775 56.400 -0.147 0.000 0.810 60 E CB -0.303 29.403 29.700 0.011 0.000 0.742 60 E HN 0.645 nan 8.360 nan 0.000 0.466 61 E N 0.650 120.724 120.200 -0.209 0.000 2.076 61 E HA -0.097 4.253 4.350 0.000 0.000 0.190 61 E C 0.626 177.061 176.600 -0.275 0.000 0.979 61 E CA 1.226 57.494 56.400 -0.220 0.000 0.807 61 E CB 0.307 29.873 29.700 -0.224 0.000 0.761 61 E HN 0.032 nan 8.360 nan 0.000 0.454 62 K N 1.592 121.774 120.400 -0.363 0.000 2.752 62 K HA 0.348 4.668 4.320 0.000 0.000 0.199 62 K C -2.922 173.464 176.600 -0.357 0.000 1.069 62 K CA -1.628 54.472 56.287 -0.311 0.000 1.033 62 K CB 0.926 33.263 32.500 -0.273 0.000 1.229 62 K HN 0.001 nan 8.250 nan 0.000 0.572 63 P HA 0.254 nan 4.420 nan 0.000 0.267 63 P C -0.150 177.003 177.300 -0.246 0.000 1.209 63 P CA 0.298 62.918 63.100 -0.800 0.000 0.763 63 P CB 1.111 32.392 31.700 -0.698 0.000 0.816 64 T N -0.893 113.690 114.554 0.047 0.000 2.956 64 T HA 0.306 4.656 4.350 0.000 0.000 0.312 64 T C 0.724 175.578 174.700 0.256 0.000 1.151 64 T CA -0.982 61.202 62.100 0.141 0.000 1.024 64 T CB 1.787 70.720 68.868 0.108 0.000 1.140 64 T HN 0.222 nan 8.240 nan 0.000 0.473 65 K N 1.016 121.509 120.400 0.155 0.000 2.113 65 K HA -0.211 4.109 4.320 0.000 0.000 0.208 65 K C 1.890 178.549 176.600 0.098 0.000 1.047 65 K CA 1.977 58.338 56.287 0.124 0.000 0.928 65 K CB -0.074 32.471 32.500 0.074 0.000 0.716 65 K HN 0.826 nan 8.250 nan 0.000 0.446 66 E N 0.174 120.432 120.200 0.096 0.000 2.058 66 E HA -0.263 4.087 4.350 0.000 0.000 0.194 66 E C 1.996 178.641 176.600 0.075 0.000 0.997 66 E CA 1.589 58.033 56.400 0.074 0.000 0.801 66 E CB -0.107 29.636 29.700 0.072 0.000 0.746 66 E HN 0.253 nan 8.360 nan 0.000 0.450 67 M N 1.413 121.093 119.600 0.132 0.000 2.156 67 M HA -0.103 4.377 4.480 0.000 0.000 0.264 67 M C 2.098 178.356 176.300 -0.071 0.000 1.067 67 M CA 1.756 57.124 55.300 0.114 0.000 1.131 67 M CB -0.311 32.474 32.600 0.308 0.000 1.368 67 M HN -0.036 nan 8.290 nan 0.000 0.416 68 K N -0.224 120.097 120.400 -0.131 0.000 2.020 68 K HA -0.235 4.085 4.320 0.000 0.000 0.212 68 K C 1.415 177.898 176.600 -0.195 0.000 1.050 68 K CA 2.217 58.264 56.287 -0.400 0.000 0.929 68 K CB -0.427 31.958 32.500 -0.193 0.000 0.714 68 K HN 0.325 nan 8.250 nan 0.000 0.443 69 D N 0.580 120.936 120.400 -0.075 0.000 2.149 69 D HA -0.166 4.474 4.640 0.000 0.000 0.198 69 D C 1.839 178.111 176.300 -0.047 0.000 0.990 69 D CA 1.166 55.138 54.000 -0.046 0.000 0.839 69 D CB -0.101 40.693 40.800 -0.010 0.000 0.948 69 D HN 0.168 nan 8.370 nan 0.000 0.460 70 K N 0.777 121.153 120.400 -0.041 0.000 2.025 70 K HA 0.007 4.327 4.320 0.000 0.000 0.207 70 K C 2.048 178.623 176.600 -0.042 0.000 1.049 70 K CA 0.714 56.987 56.287 -0.023 0.000 0.933 70 K CB -0.424 32.079 32.500 0.005 0.000 0.714 70 K HN 0.124 nan 8.250 nan 0.000 0.438 71 I N -0.021 120.493 120.570 -0.095 0.000 2.179 71 I HA -0.255 3.915 4.170 0.000 0.000 0.242 71 I C 2.010 178.071 176.117 -0.093 0.000 1.088 71 I CA 0.956 62.191 61.300 -0.110 0.000 1.357 71 I CB -0.273 37.598 38.000 -0.215 0.000 1.051 71 I HN -0.067 nan 8.210 nan 0.000 0.409 72 V N 1.186 121.035 119.914 -0.108 0.000 2.343 72 V HA -0.296 3.824 4.120 0.000 0.000 0.247 72 V C 2.749 178.814 176.094 -0.048 0.000 1.051 72 V CA 1.999 64.253 62.300 -0.077 0.000 1.036 72 V CB -1.035 30.743 31.823 -0.074 0.000 0.654 72 V HN 0.494 nan 8.190 nan 0.000 0.451 73 A N -0.232 122.564 122.820 -0.039 0.000 1.877 73 A HA -0.248 4.072 4.320 0.000 0.000 0.216 73 A C 2.178 179.750 177.584 -0.020 0.000 1.186 73 A CA 1.939 53.961 52.037 -0.024 0.000 0.620 73 A CB -0.477 18.512 19.000 -0.017 0.000 0.822 73 A HN 0.628 nan 8.150 nan 0.000 0.443 74 E N -0.576 119.615 120.200 -0.016 0.000 2.051 74 E HA -0.195 4.155 4.350 0.000 0.000 0.192 74 E C 2.143 178.735 176.600 -0.014 0.000 0.991 74 E CA 1.538 57.934 56.400 -0.007 0.000 0.799 74 E CB -0.312 29.396 29.700 0.013 0.000 0.748 74 E HN 0.650 nan 8.360 nan 0.000 0.449 75 M N 0.908 120.494 119.600 -0.023 0.000 2.117 75 M HA -0.181 4.299 4.480 0.000 0.000 0.262 75 M C 1.719 178.003 176.300 -0.026 0.000 1.065 75 M CA 1.190 56.474 55.300 -0.027 0.000 1.114 75 M CB -0.239 32.339 32.600 -0.036 0.000 1.361 75 M HN -0.014 nan 8.290 nan 0.000 0.408 76 D N 0.025 120.409 120.400 -0.025 0.000 2.149 76 D HA -0.126 4.514 4.640 0.000 0.000 0.198 76 D C 1.956 178.244 176.300 -0.020 0.000 0.990 76 D CA 1.596 55.582 54.000 -0.022 0.000 0.839 76 D CB -0.366 40.421 40.800 -0.021 0.000 0.948 76 D HN 0.332 nan 8.370 nan 0.000 0.460 77 T N 0.900 115.443 114.554 -0.019 0.000 2.737 77 T HA -0.027 4.323 4.350 0.000 0.000 0.265 77 T C 2.246 176.934 174.700 -0.020 0.000 1.038 77 T CA 0.461 62.551 62.100 -0.017 0.000 1.144 77 T CB -0.139 68.720 68.868 -0.016 0.000 0.866 77 T HN 0.154 nan 8.240 nan 0.000 0.434 78 I N 0.805 121.362 120.570 -0.021 0.000 2.208 78 I HA -0.162 4.008 4.170 0.000 0.000 0.245 78 I C 2.284 178.385 176.117 -0.027 0.000 1.097 78 I CA 1.388 62.673 61.300 -0.025 0.000 1.363 78 I CB -0.493 37.491 38.000 -0.027 0.000 1.051 78 I HN 0.227 nan 8.210 nan 0.000 0.413 79 I N 0.921 121.476 120.570 -0.025 0.000 2.226 79 I HA -0.289 3.881 4.170 0.000 0.000 0.245 79 I C 2.850 178.953 176.117 -0.022 0.000 1.100 79 I CA 1.351 62.636 61.300 -0.024 0.000 1.374 79 I CB -0.513 37.474 38.000 -0.023 0.000 1.057 79 I HN 0.192 nan 8.210 nan 0.000 0.413 80 A N 0.425 123.233 122.820 -0.020 0.000 1.940 80 A HA -0.277 4.043 4.320 0.000 0.000 0.219 80 A C 2.400 179.973 177.584 -0.019 0.000 1.176 80 A CA 1.921 53.947 52.037 -0.018 0.000 0.631 80 A CB -0.639 18.351 19.000 -0.017 0.000 0.814 80 A HN 0.468 nan 8.150 nan 0.000 0.446 81 M N -0.521 119.067 119.600 -0.021 0.000 2.132 81 M HA -0.071 4.409 4.480 0.000 0.000 0.263 81 M C 1.880 178.165 176.300 -0.024 0.000 1.065 81 M CA 1.666 56.953 55.300 -0.023 0.000 1.122 81 M CB -0.289 32.296 32.600 -0.025 0.000 1.365 81 M HN 0.443 nan 8.290 nan 0.000 0.411 82 I N 0.298 120.852 120.570 -0.026 0.000 2.226 82 I HA -0.321 3.849 4.170 0.000 0.000 0.245 82 I C 1.741 177.843 176.117 -0.024 0.000 1.100 82 I CA 1.229 62.512 61.300 -0.028 0.000 1.374 82 I CB -0.829 37.154 38.000 -0.030 0.000 1.057 82 I HN 0.282 nan 8.210 nan 0.000 0.413 83 D N 1.121 121.508 120.400 -0.022 0.000 2.117 83 D HA -0.136 4.504 4.640 0.000 0.000 0.197 83 D C 2.198 178.487 176.300 -0.018 0.000 0.987 83 D CA 1.635 55.624 54.000 -0.019 0.000 0.829 83 D CB -0.564 40.226 40.800 -0.017 0.000 0.961 83 D HN 0.403 nan 8.370 nan 0.000 0.460 84 G N 0.611 109.400 108.800 -0.018 0.000 2.421 84 G HA2 -0.194 3.766 3.960 0.000 0.000 0.216 84 G HA3 -0.194 3.766 3.960 0.000 0.000 0.216 84 G C 1.872 176.762 174.900 -0.018 0.000 1.171 84 G CA 0.764 45.854 45.100 -0.017 0.000 0.775 84 G HN 0.240 nan 8.290 nan 0.000 0.543 85 V N 0.867 120.769 119.914 -0.020 0.000 2.343 85 V HA -0.168 3.952 4.120 0.000 0.000 0.247 85 V C 2.765 178.845 176.094 -0.022 0.000 1.051 85 V CA 2.080 64.367 62.300 -0.022 0.000 1.036 85 V CB -0.504 31.303 31.823 -0.026 0.000 0.654 85 V HN 0.426 nan 8.190 nan 0.000 0.451 86 R N 0.417 120.903 120.500 -0.023 0.000 2.117 86 R HA -0.172 4.168 4.340 0.000 0.000 0.243 86 R C 2.309 178.597 176.300 -0.019 0.000 1.143 86 R CA 1.905 57.991 56.100 -0.023 0.000 0.968 86 R CB -0.734 29.553 30.300 -0.022 0.000 0.863 86 R HN 0.538 nan 8.270 nan 0.000 0.444 87 G N 0.063 108.853 108.800 -0.017 0.000 2.418 87 G HA2 -0.212 3.748 3.960 0.000 0.000 0.217 87 G HA3 -0.212 3.748 3.960 0.000 0.000 0.217 87 G C 1.415 176.307 174.900 -0.014 0.000 1.158 87 G CA 0.899 45.990 45.100 -0.014 0.000 0.771 87 G HN 0.231 nan 8.290 nan 0.000 0.545 88 V N 1.139 121.044 119.914 -0.015 0.000 2.295 88 V HA -0.159 3.961 4.120 0.000 0.000 0.246 88 V C 2.936 179.021 176.094 -0.015 0.000 1.049 88 V CA 1.595 63.887 62.300 -0.014 0.000 1.024 88 V CB -0.539 31.275 31.823 -0.014 0.000 0.648 88 V HN 0.350 nan 8.190 nan 0.000 0.447 89 L N -0.203 121.009 121.223 -0.019 0.000 2.079 89 L HA -0.203 4.137 4.340 0.000 0.000 0.210 89 L C 2.390 179.249 176.870 -0.018 0.000 1.081 89 L CA 1.606 56.433 54.840 -0.021 0.000 0.752 89 L CB -0.812 41.230 42.059 -0.028 0.000 0.896 89 L HN 0.348 nan 8.230 nan 0.000 0.433 90 D N 0.026 120.417 120.400 -0.016 0.000 2.117 90 D HA -0.133 4.507 4.640 0.000 0.000 0.198 90 D C 2.365 178.659 176.300 -0.010 0.000 0.982 90 D CA 1.071 55.063 54.000 -0.013 0.000 0.828 90 D CB -0.097 40.696 40.800 -0.012 0.000 0.967 90 D HN 0.274 nan 8.370 nan 0.000 0.464 91 R N 0.160 120.655 120.500 -0.009 0.000 2.092 91 R HA 0.004 4.344 4.340 0.000 0.000 0.231 91 R C 2.511 178.807 176.300 -0.006 0.000 1.119 91 R CA 0.515 56.611 56.100 -0.007 0.000 0.970 91 R CB -0.227 30.069 30.300 -0.007 0.000 0.864 91 R HN 0.232 nan 8.270 nan 0.000 0.440 92 L N 0.109 121.327 121.223 -0.007 0.000 2.093 92 L HA -0.116 4.224 4.340 0.000 0.000 0.208 92 L C 2.457 179.325 176.870 -0.003 0.000 1.085 92 L CA 1.159 55.996 54.840 -0.005 0.000 0.755 92 L CB -0.340 41.714 42.059 -0.007 0.000 0.904 92 L HN 0.214 nan 8.230 nan 0.000 0.435 93 M N -0.728 118.869 119.600 -0.005 0.000 2.267 93 M HA -0.241 4.239 4.480 0.000 0.000 0.263 93 M C 2.176 178.476 176.300 0.000 0.000 1.063 93 M CA 1.604 56.902 55.300 -0.002 0.000 1.090 93 M CB -0.360 32.237 32.600 -0.005 0.000 1.392 93 M HN 0.325 nan 8.290 nan 0.000 0.422 94 Q N -0.031 119.768 119.800 -0.001 0.000 2.167 94 Q HA -0.025 4.315 4.340 0.000 0.000 0.202 94 Q C 0.389 176.390 176.000 0.002 0.000 0.970 94 Q CA 0.494 56.297 55.803 0.000 0.000 0.855 94 Q CB -0.121 28.616 28.738 -0.001 0.000 0.911 94 Q HN 0.479 nan 8.270 nan 0.000 0.438 95 R N 0.661 121.162 120.500 0.002 0.000 2.566 95 R HA -0.062 4.278 4.340 0.000 0.000 0.273 95 R C 1.431 177.734 176.300 0.004 0.000 0.981 95 R CA 0.782 56.884 56.100 0.003 0.000 1.091 95 R CB 0.225 30.526 30.300 0.003 0.000 0.924 95 R HN 0.150 nan 8.270 nan 0.000 0.411 96 K N 1.802 122.204 120.400 0.004 0.000 2.242 96 K HA -0.036 4.284 4.320 0.000 0.000 0.200 96 K C 0.767 177.370 176.600 0.006 0.000 1.050 96 K CA 1.093 57.383 56.287 0.005 0.000 0.981 96 K CB 0.049 32.551 32.500 0.004 0.000 0.795 96 K HN 0.563 nan 8.250 nan 0.000 0.477 97 D N 0.800 121.204 120.400 0.006 0.000 2.400 97 D HA 0.164 4.804 4.640 0.000 0.000 0.243 97 D C -0.391 175.914 176.300 0.009 0.000 1.184 97 D CA 0.054 54.058 54.000 0.007 0.000 0.853 97 D CB -0.394 40.409 40.800 0.006 0.000 0.944 97 D HN 0.385 nan 8.370 nan 0.000 0.501 98 L N 1.422 122.651 121.223 0.010 0.000 2.292 98 L HA 0.215 4.555 4.340 0.000 0.000 0.284 98 L C 0.786 177.666 176.870 0.017 0.000 1.065 98 L CA -0.944 53.904 54.840 0.014 0.000 0.806 98 L CB 1.112 43.180 42.059 0.015 0.000 1.175 98 L HN -0.040 nan 8.230 nan 0.000 0.431 99 D N 2.221 122.633 120.400 0.020 0.000 2.511 99 D HA 0.185 4.825 4.640 0.000 0.000 0.276 99 D C 1.259 177.577 176.300 0.030 0.000 1.220 99 D CA -0.251 53.761 54.000 0.021 0.000 1.077 99 D CB 0.593 41.404 40.800 0.018 0.000 1.126 99 D HN 0.319 nan 8.370 nan 0.000 0.583 100 I N -1.566 119.020 120.570 0.027 0.000 2.394 100 I HA 0.043 4.213 4.170 0.000 0.000 0.251 100 I C 2.705 178.860 176.117 0.063 0.000 1.136 100 I CA 2.435 63.756 61.300 0.035 0.000 1.425 100 I CB -1.997 36.009 38.000 0.010 0.000 1.079 100 I HN 0.464 nan 8.210 nan 0.000 0.425 101 F N 0.485 120.467 119.950 0.053 0.000 2.053 101 F HA -0.122 4.405 4.527 0.000 0.000 0.292 101 F C 2.365 178.234 175.800 0.115 0.000 1.125 101 F CA 1.858 59.908 58.000 0.082 0.000 1.193 101 F CB -1.382 37.648 39.000 0.050 0.000 0.996 101 F HN 0.425 nan 8.300 nan 0.000 0.470 102 E N -0.903 119.339 120.200 0.070 0.000 2.130 102 E HA -0.295 4.055 4.350 0.000 0.000 0.196 102 E C 2.170 178.801 176.600 0.053 0.000 0.998 102 E CA 1.517 57.949 56.400 0.053 0.000 0.806 102 E CB -0.418 29.302 29.700 0.032 0.000 0.738 102 E HN 0.830 nan 8.360 nan 0.000 0.459 103 Q N -0.081 119.759 119.800 0.066 0.000 2.079 103 Q HA -0.215 4.125 4.340 0.000 0.000 0.200 103 Q C 2.037 178.084 176.000 0.077 0.000 0.974 103 Q CA 1.278 57.116 55.803 0.058 0.000 0.840 103 Q CB -0.143 28.630 28.738 0.059 0.000 0.898 103 Q HN 0.363 nan 8.270 nan 0.000 0.430 104 Y N 1.349 121.649 120.300 -0.000 0.000 2.145 104 Y HA -0.209 4.341 4.550 0.000 0.000 0.286 104 Y C 1.816 177.715 175.900 -0.001 0.000 1.145 104 Y CA 1.945 60.045 58.100 -0.000 0.000 1.148 104 Y CB -0.326 38.134 38.460 0.000 0.000 0.981 104 Y HN 0.221 nan 8.280 nan 0.000 0.507 105 N N 0.625 119.305 118.700 -0.034 0.000 2.149 105 N HA -0.198 4.542 4.740 0.000 0.000 0.188 105 N C 1.902 177.322 175.510 -0.150 0.000 1.019 105 N CA 1.768 54.746 53.050 -0.120 0.000 0.857 105 N CB -0.533 37.961 38.487 0.011 0.000 0.997 105 N HN 0.442 nan 8.380 nan 0.000 0.426 106 L N 1.160 122.327 121.223 -0.094 0.000 2.027 106 L HA -0.108 4.232 4.340 0.000 0.000 0.206 106 L C 2.145 178.949 176.870 -0.111 0.000 1.074 106 L CA 1.098 55.891 54.840 -0.078 0.000 0.745 106 L CB -0.409 41.627 42.059 -0.039 0.000 0.898 106 L HN 0.169 nan 8.230 nan 0.000 0.433 107 E N -0.273 119.844 120.200 -0.138 0.000 2.085 107 E HA -0.243 4.107 4.350 0.000 0.000 0.194 107 E C 2.290 178.775 176.600 -0.191 0.000 0.994 107 E CA 1.245 57.560 56.400 -0.141 0.000 0.801 107 E CB -0.080 29.547 29.700 -0.122 0.000 0.743 107 E HN 0.377 nan 8.360 nan 0.000 0.453 108 M N 0.182 119.589 119.600 -0.322 0.000 2.132 108 M HA -0.068 4.412 4.480 0.000 0.000 0.263 108 M C 2.490 178.692 176.300 -0.164 0.000 1.065 108 M CA 1.206 56.332 55.300 -0.290 0.000 1.122 108 M CB -1.086 31.254 32.600 -0.434 0.000 1.365 108 M HN 0.098 nan 8.290 nan 0.000 0.411 109 A N 0.071 122.806 122.820 -0.143 0.000 1.972 109 A HA -0.190 4.130 4.320 0.000 0.000 0.219 109 A C 2.341 179.881 177.584 -0.074 0.000 1.169 109 A CA 1.893 53.875 52.037 -0.091 0.000 0.635 109 A CB -0.626 18.329 19.000 -0.074 0.000 0.810 109 A HN 0.526 nan 8.150 nan 0.000 0.446 110 K N -0.168 120.185 120.400 -0.078 0.000 2.116 110 K HA -0.089 4.231 4.320 0.000 0.000 0.203 110 K C 2.111 178.678 176.600 -0.055 0.000 1.052 110 K CA 1.478 57.730 56.287 -0.059 0.000 0.952 110 K CB -0.155 32.313 32.500 -0.054 0.000 0.729 110 K HN 0.412 nan 8.250 nan 0.000 0.446 111 K N 0.110 120.470 120.400 -0.066 0.000 2.155 111 K HA -0.042 4.278 4.320 0.000 0.000 0.203 111 K C 1.874 178.445 176.600 -0.048 0.000 1.052 111 K CA 1.362 57.617 56.287 -0.054 0.000 0.948 111 K CB 0.086 32.551 32.500 -0.059 0.000 0.728 111 K HN 0.030 nan 8.250 nan 0.000 0.448 112 S N 0.162 115.828 115.700 -0.056 0.000 2.368 112 S HA -0.111 4.359 4.470 0.000 0.000 0.225 112 S C 1.919 176.493 174.600 -0.045 0.000 1.030 112 S CA 1.342 59.512 58.200 -0.050 0.000 0.999 112 S CB -0.440 62.727 63.200 -0.054 0.000 0.844 112 S HN 0.625 nan 8.310 nan 0.000 0.459 113 G N 1.773 110.546 108.800 -0.045 0.000 2.402 113 G HA2 -0.195 3.765 3.960 0.000 0.000 0.216 113 G HA3 -0.195 3.765 3.960 0.000 0.000 0.216 113 G C 0.993 175.872 174.900 -0.035 0.000 1.162 113 G CA 0.922 45.998 45.100 -0.040 0.000 0.777 113 G HN 0.376 nan 8.290 nan 0.000 0.539 114 D N 0.736 121.116 120.400 -0.033 0.000 2.117 114 D HA -0.086 4.554 4.640 0.000 0.000 0.197 114 D C 2.534 178.819 176.300 -0.025 0.000 0.987 114 D CA 0.564 54.547 54.000 -0.027 0.000 0.829 114 D CB -0.178 40.607 40.800 -0.026 0.000 0.961 114 D HN 0.381 nan 8.370 nan 0.000 0.460 115 I N 0.191 120.744 120.570 -0.027 0.000 2.202 115 I HA -0.212 3.958 4.170 0.000 0.000 0.242 115 I C 2.339 178.439 176.117 -0.027 0.000 1.091 115 I CA 0.439 61.724 61.300 -0.024 0.000 1.368 115 I CB -0.174 37.811 38.000 -0.024 0.000 1.058 115 I HN 0.008 nan 8.210 nan 0.000 0.410 116 L N 1.143 122.345 121.223 -0.034 0.000 2.012 116 L HA -0.242 4.098 4.340 0.000 0.000 0.210 116 L C 2.443 179.292 176.870 -0.034 0.000 1.073 116 L CA 1.998 56.814 54.840 -0.040 0.000 0.748 116 L CB -0.733 41.297 42.059 -0.049 0.000 0.891 116 L HN 0.255 nan 8.230 nan 0.000 0.431 117 E N -0.737 119.445 120.200 -0.031 0.000 2.106 117 E HA -0.275 4.075 4.350 0.000 0.000 0.192 117 E C 2.428 179.015 176.600 -0.023 0.000 0.984 117 E CA 0.916 57.300 56.400 -0.027 0.000 0.806 117 E CB -0.168 29.517 29.700 -0.025 0.000 0.750 117 E HN 0.481 nan 8.360 nan 0.000 0.458 118 R N 0.348 120.836 120.500 -0.021 0.000 2.091 118 R HA -0.170 4.170 4.340 0.000 0.000 0.238 118 R C 1.393 177.684 176.300 -0.015 0.000 1.136 118 R CA 2.080 58.170 56.100 -0.016 0.000 0.959 118 R CB -0.043 30.248 30.300 -0.015 0.000 0.856 118 R HN 0.163 nan 8.270 nan 0.000 0.437 119 D N 0.391 120.780 120.400 -0.018 0.000 2.162 119 D HA -0.092 4.548 4.640 0.000 0.000 0.203 119 D C 1.994 178.283 176.300 -0.018 0.000 0.967 119 D CA 0.809 54.799 54.000 -0.016 0.000 0.840 119 D CB -0.105 40.684 40.800 -0.018 0.000 0.972 119 D HN 0.248 nan 8.370 nan 0.000 0.482 120 L N 0.647 121.856 121.223 -0.023 0.000 2.046 120 L HA -0.171 4.169 4.340 0.000 0.000 0.208 120 L C 2.302 179.159 176.870 -0.022 0.000 1.077 120 L CA 1.246 56.071 54.840 -0.025 0.000 0.747 120 L CB -0.207 41.834 42.059 -0.029 0.000 0.896 120 L HN -0.005 nan 8.230 nan 0.000 0.432 121 K N -0.051 120.337 120.400 -0.020 0.000 2.097 121 K HA -0.169 4.152 4.320 0.000 0.000 0.205 121 K C 2.110 178.702 176.600 -0.014 0.000 1.050 121 K CA 1.148 57.424 56.287 -0.017 0.000 0.938 121 K CB -0.043 32.448 32.500 -0.015 0.000 0.718 121 K HN 0.285 nan 8.250 nan 0.000 0.442 122 K N 0.795 121.189 120.400 -0.011 0.000 2.057 122 K HA -0.187 4.133 4.320 0.000 0.000 0.207 122 K C 2.107 178.704 176.600 -0.005 0.000 1.049 122 K CA 1.367 57.651 56.287 -0.006 0.000 0.931 122 K CB 0.007 32.504 32.500 -0.004 0.000 0.714 122 K HN 0.045 nan 8.250 nan 0.000 0.440 123 E N 1.403 121.598 120.200 -0.008 0.000 2.152 123 E HA -0.184 4.166 4.350 0.000 0.000 0.192 123 E C 1.806 178.396 176.600 -0.016 0.000 0.983 123 E CA 1.204 57.600 56.400 -0.008 0.000 0.818 123 E CB 0.119 29.813 29.700 -0.010 0.000 0.758 123 E HN 0.287 nan 8.360 nan 0.000 0.467 124 E N -0.589 119.597 120.200 -0.023 0.000 2.072 124 E HA -0.142 4.208 4.350 0.000 0.000 0.190 124 E C 1.881 178.466 176.600 -0.025 0.000 0.982 124 E CA 0.947 57.327 56.400 -0.034 0.000 0.803 124 E CB -0.191 29.489 29.700 -0.033 0.000 0.755 124 E HN 0.320 nan 8.360 nan 0.000 0.453 125 A N 1.366 124.178 122.820 -0.014 0.000 1.930 125 A HA -0.163 4.157 4.320 0.000 0.000 0.217 125 A C 2.186 179.772 177.584 0.003 0.000 1.175 125 A CA 1.386 53.419 52.037 -0.006 0.000 0.627 125 A CB -0.477 18.521 19.000 -0.003 0.000 0.815 125 A HN 0.195 nan 8.150 nan 0.000 0.443 126 R N -0.397 120.107 120.500 0.007 0.000 2.075 126 R HA -0.065 4.275 4.340 0.000 0.000 0.232 126 R C 1.927 178.250 176.300 0.038 0.000 1.126 126 R CA 1.627 57.740 56.100 0.022 0.000 0.963 126 R CB -0.350 29.963 30.300 0.023 0.000 0.858 126 R HN 0.294 nan 8.270 nan 0.000 0.435 127 V N 1.689 121.614 119.914 0.019 0.000 2.343 127 V HA -0.253 3.867 4.120 0.000 0.000 0.247 127 V C 2.186 178.294 176.094 0.023 0.000 1.051 127 V CA 1.931 64.240 62.300 0.015 0.000 1.036 127 V CB -0.410 31.347 31.823 -0.109 0.000 0.654 127 V HN 0.376 nan 8.190 nan 0.000 0.451 128 K N 0.481 120.876 120.400 -0.007 0.000 2.103 128 K HA -0.183 4.137 4.320 0.000 0.000 0.207 128 K C 2.344 178.969 176.600 0.042 0.000 1.048 128 K CA 1.829 58.119 56.287 0.005 0.000 0.930 128 K CB -0.315 32.180 32.500 -0.008 0.000 0.716 128 K HN 0.544 nan 8.250 nan 0.000 0.444 129 K N 1.245 121.672 120.400 0.044 0.000 2.486 129 K HA 0.030 4.350 4.320 0.000 0.000 0.194 129 K C 0.835 177.474 176.600 0.065 0.000 1.033 129 K CA 0.688 57.002 56.287 0.045 0.000 1.004 129 K CB -0.643 31.877 32.500 0.032 0.000 0.798 129 K HN 0.140 nan 8.250 nan 0.000 0.495 130 I N 2.757 123.393 120.570 0.110 0.000 2.436 130 I HA 0.036 4.206 4.170 0.000 0.000 0.289 130 I C -0.026 176.161 176.117 0.117 0.000 1.083 130 I CA -0.362 61.015 61.300 0.129 0.000 1.372 130 I CB 0.840 38.985 38.000 0.242 0.000 1.408 130 I HN 0.403 nan 8.210 nan 0.000 0.516 131 E N 5.552 125.783 120.200 0.052 0.000 2.384 131 E HA 0.202 4.552 4.350 0.000 0.000 0.266 131 E C -0.228 176.382 176.600 0.015 0.000 1.012 131 E CA -0.220 56.200 56.400 0.034 0.000 0.901 131 E CB 1.151 30.858 29.700 0.010 0.000 0.967 131 E HN 0.487 nan 8.360 nan 0.000 0.435 132 V N 0.000 119.934 119.914 0.033 0.000 2.409 132 V HA 0.000 4.120 4.120 0.000 0.000 0.244 132 V CA 0.000 62.308 62.300 0.013 0.000 1.235 132 V CB 0.000 31.873 31.823 0.083 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556