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_F DATA FIRST_RESID 33 DATA SEQUENCE SLMERIHEQI KKGELALFYL QEQINHFEEK PTKEMKDKIV AEMDTIIAMI DATA SEQUENCE DGVRGVLDRL MQRKDLDIFE QYNLEMAKKS GDILERDLKK EEARVKKIEV 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 33 S HA 0.000 nan 4.470 nan 0.000 0.327 33 S C 0.000 174.604 174.600 0.007 0.000 1.055 33 S CA 0.000 58.202 58.200 0.003 0.000 1.107 33 S CB 0.000 nan 63.200 nan 0.000 0.593 34 L N 0.309 121.536 121.223 0.008 0.000 2.269 34 L HA 0.320 4.660 4.340 -0.000 0.000 0.200 34 L C 2.100 178.982 176.870 0.020 0.000 1.069 34 L CA 1.424 56.271 54.840 0.012 0.000 0.804 34 L CB -0.485 41.580 42.059 0.010 0.000 0.987 34 L HN 0.755 nan 8.230 nan 0.000 0.468 35 M N 0.439 120.050 119.600 0.018 0.000 2.202 35 M HA -0.140 4.340 4.480 -0.000 0.000 0.262 35 M C 2.369 178.695 176.300 0.043 0.000 1.063 35 M CA 1.947 57.263 55.300 0.028 0.000 1.097 35 M CB -1.990 30.619 32.600 0.014 0.000 1.382 35 M HN 0.537 nan 8.290 nan 0.000 0.413 36 E N 0.737 120.953 120.200 0.027 0.000 2.204 36 E HA -0.111 4.239 4.350 -0.000 0.000 0.194 36 E C 2.348 178.985 176.600 0.062 0.000 0.989 36 E CA 1.939 58.358 56.400 0.033 0.000 0.824 36 E CB -1.038 28.668 29.700 0.011 0.000 0.756 36 E HN 0.696 nan 8.360 nan 0.000 0.477 37 R N 0.360 120.887 120.500 0.045 0.000 2.127 37 R HA 0.342 4.682 4.340 -0.000 0.000 0.217 37 R C 2.448 178.775 176.300 0.044 0.000 1.074 37 R CA 0.993 57.117 56.100 0.039 0.000 0.991 37 R CB -0.793 29.520 30.300 0.022 0.000 0.895 37 R HN 0.567 nan 8.270 nan 0.000 0.450 38 I N 0.027 120.627 120.570 0.051 0.000 2.226 38 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 38 I C 2.643 178.795 176.117 0.058 0.000 1.100 38 I CA 1.901 63.228 61.300 0.045 0.000 1.374 38 I CB -0.384 37.643 38.000 0.045 0.000 1.057 38 I HN 0.515 nan 8.210 nan 0.000 0.413 39 H N 1.148 120.217 119.070 -0.001 0.000 2.389 39 H HA -0.147 4.409 4.556 -0.000 0.000 0.299 39 H C 2.268 177.594 175.328 -0.002 0.000 1.081 39 H CA 2.302 58.349 56.048 -0.001 0.000 1.345 39 H CB 0.038 29.799 29.762 -0.002 0.000 1.393 39 H HN 0.357 nan 8.280 nan 0.000 0.520 40 E N -0.145 120.096 120.200 0.069 0.000 2.072 40 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 40 E C 2.331 178.908 176.600 -0.039 0.000 0.985 40 E CA 1.739 58.147 56.400 0.013 0.000 0.801 40 E CB -1.450 28.277 29.700 0.045 0.000 0.750 40 E HN 0.830 nan 8.360 nan 0.000 0.452 41 Q N -0.412 119.373 119.800 -0.025 0.000 2.119 41 Q HA 0.190 4.530 4.340 -0.000 0.000 0.201 41 Q C 2.663 178.632 176.000 -0.052 0.000 0.972 41 Q CA 2.772 58.557 55.803 -0.029 0.000 0.847 41 Q CB -1.373 nan 28.738 nan 0.000 0.903 41 Q HN 1.326 nan 8.270 nan 0.000 0.433 42 I N 0.446 120.968 120.570 -0.079 0.000 2.286 42 I HA -0.139 4.031 4.170 -0.000 0.000 0.248 42 I C 2.546 178.590 176.117 -0.122 0.000 1.115 42 I CA 2.547 63.789 61.300 -0.097 0.000 1.392 42 I CB -1.445 36.484 38.000 -0.118 0.000 1.065 42 I HN 0.508 nan 8.210 nan 0.000 0.418 43 K N 0.949 121.242 120.400 -0.179 0.000 2.097 43 K HA -0.185 4.135 4.320 -0.000 0.000 0.206 43 K C 2.661 179.215 176.600 -0.076 0.000 1.049 43 K CA 2.309 58.505 56.287 -0.151 0.000 0.933 43 K CB -0.927 31.472 32.500 -0.169 0.000 0.717 43 K HN 0.914 nan 8.250 nan 0.000 0.442 44 K N -0.002 120.363 120.400 -0.059 0.000 2.097 44 K HA 0.073 4.393 4.320 -0.000 0.000 0.205 44 K C 2.536 179.125 176.600 -0.019 0.000 1.050 44 K CA 1.733 58.000 56.287 -0.033 0.000 0.938 44 K CB -1.715 30.767 32.500 -0.030 0.000 0.718 44 K HN 0.607 nan 8.250 nan 0.000 0.442 45 G N 0.457 109.243 108.800 -0.023 0.000 2.432 45 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.219 45 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.219 45 G C 1.845 176.751 174.900 0.011 0.000 1.135 45 G CA 1.629 46.724 45.100 -0.007 0.000 0.767 45 G HN 0.716 nan 8.290 nan 0.000 0.550 46 E N 0.268 120.468 120.200 0.000 0.000 2.046 46 E HA 0.183 4.533 4.350 -0.000 0.000 0.190 46 E C 2.825 179.466 176.600 0.067 0.000 0.982 46 E CA 1.627 58.041 56.400 0.023 0.000 0.800 46 E CB -1.103 28.591 29.700 -0.009 0.000 0.756 46 E HN 0.865 nan 8.360 nan 0.000 0.449 47 L N 0.630 121.881 121.223 0.046 0.000 2.127 47 L HA 0.386 4.726 4.340 -0.000 0.000 0.211 47 L C 3.023 179.988 176.870 0.158 0.000 1.089 47 L CA 2.738 57.631 54.840 0.088 0.000 0.757 47 L CB -1.693 40.385 42.059 0.032 0.000 0.899 47 L HN 0.705 nan 8.230 nan 0.000 0.434 48 A N -0.773 122.107 122.820 0.100 0.000 1.930 48 A HA -0.022 4.298 4.320 -0.000 0.000 0.217 48 A C 2.374 180.056 177.584 0.163 0.000 1.175 48 A CA 1.554 53.654 52.037 0.106 0.000 0.627 48 A CB -0.476 18.551 19.000 0.046 0.000 0.815 48 A HN 0.656 nan 8.150 nan 0.000 0.443 49 L N -2.205 119.100 121.223 0.137 0.000 2.093 49 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 49 L C 2.442 179.402 176.870 0.150 0.000 1.085 49 L CA 1.339 56.251 54.840 0.119 0.000 0.755 49 L CB -0.524 41.589 42.059 0.090 0.000 0.904 49 L HN 0.493 nan 8.230 nan 0.000 0.435 50 F N -0.314 119.674 119.950 0.063 0.000 2.216 50 F HA -0.281 4.246 4.527 -0.000 0.000 0.300 50 F C 2.461 178.309 175.800 0.079 0.000 1.085 50 F CA 1.269 59.303 58.000 0.057 0.000 1.326 50 F CB -0.236 38.796 39.000 0.053 0.000 1.027 50 F HN 0.015 nan 8.300 nan 0.000 0.497 51 Y N 0.017 120.350 120.300 0.055 0.000 2.220 51 Y HA -0.149 4.401 4.550 -0.000 0.000 0.291 51 Y C 2.151 177.997 175.900 -0.090 0.000 1.129 51 Y CA 1.677 59.761 58.100 -0.028 0.000 1.161 51 Y CB -0.634 37.849 38.460 0.038 0.000 0.997 51 Y HN 0.135 nan 8.280 nan 0.000 0.522 52 L N 1.065 122.291 121.223 0.005 0.000 2.042 52 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 52 L C 2.458 179.219 176.870 -0.181 0.000 1.076 52 L CA 2.308 57.097 54.840 -0.086 0.000 0.749 52 L CB -1.178 40.888 42.059 0.011 0.000 0.893 52 L HN 0.490 nan 8.230 nan 0.000 0.432 53 Q N -0.581 119.105 119.800 -0.190 0.000 2.084 53 Q HA -0.289 4.051 4.340 -0.000 0.000 0.202 53 Q C 2.211 178.045 176.000 -0.277 0.000 0.978 53 Q CA 2.051 57.725 55.803 -0.215 0.000 0.844 53 Q CB -0.201 28.394 28.738 -0.237 0.000 0.898 53 Q HN 0.761 nan 8.270 nan 0.000 0.426 54 E N -0.154 119.797 120.200 -0.414 0.000 2.106 54 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 54 E C 1.927 178.375 176.600 -0.254 0.000 0.984 54 E CA 0.985 57.164 56.400 -0.367 0.000 0.806 54 E CB 0.075 29.514 29.700 -0.435 0.000 0.750 54 E HN 0.455 nan 8.360 nan 0.000 0.458 55 Q N -0.081 119.516 119.800 -0.339 0.000 2.297 55 Q HA -0.058 4.282 4.340 -0.000 0.000 0.204 55 Q C 2.190 178.175 176.000 -0.024 0.000 0.962 55 Q CA 0.782 56.456 55.803 -0.215 0.000 0.879 55 Q CB 0.157 28.701 28.738 -0.325 0.000 0.947 55 Q HN 0.452 nan 8.270 nan 0.000 0.462 56 I N 0.774 121.306 120.570 -0.063 0.000 2.286 56 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 56 I C 2.179 178.341 176.117 0.076 0.000 1.104 56 I CA 0.665 61.974 61.300 0.016 0.000 1.397 56 I CB -0.267 37.710 38.000 -0.039 0.000 1.072 56 I HN 0.208 nan 8.210 nan 0.000 0.417 57 N N 1.047 119.747 118.700 0.000 0.000 2.120 57 N HA -0.289 4.451 4.740 -0.000 0.000 0.188 57 N C 1.948 177.477 175.510 0.032 0.000 1.024 57 N CA 1.821 54.870 53.050 -0.001 0.000 0.852 57 N CB -0.317 38.140 38.487 -0.051 0.000 1.003 57 N HN 0.408 nan 8.380 nan 0.000 0.424 58 H N -1.452 117.597 119.070 -0.034 0.000 2.423 58 H HA -0.038 4.518 4.556 -0.000 0.000 0.297 58 H C 1.730 177.073 175.328 0.025 0.000 1.075 58 H CA 1.516 57.553 56.048 -0.020 0.000 1.342 58 H CB -0.444 29.294 29.762 -0.039 0.000 1.395 58 H HN 0.266 nan 8.280 nan 0.000 0.530 59 F N 1.424 121.369 119.950 -0.007 0.000 2.234 59 F HA -0.041 4.486 4.527 -0.000 0.000 0.299 59 F C 1.977 177.725 175.800 -0.086 0.000 1.087 59 F CA 1.362 59.339 58.000 -0.038 0.000 1.340 59 F CB -0.058 38.938 39.000 -0.008 0.000 1.031 59 F HN 0.239 nan 8.300 nan 0.000 0.500 60 E N 0.046 120.217 120.200 -0.048 0.000 2.265 60 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 60 E C 2.222 178.697 176.600 -0.209 0.000 0.996 60 E CA 1.032 57.355 56.400 -0.128 0.000 0.832 60 E CB -0.217 29.464 29.700 -0.032 0.000 0.756 60 E HN 0.713 nan 8.360 nan 0.000 0.491 61 E N 1.407 121.461 120.200 -0.242 0.000 2.042 61 E HA -0.003 4.347 4.350 -0.000 0.000 0.189 61 E C 1.504 177.920 176.600 -0.307 0.000 0.974 61 E CA 1.432 57.677 56.400 -0.259 0.000 0.806 61 E CB -0.427 29.099 29.700 -0.290 0.000 0.769 61 E HN 0.206 nan 8.360 nan 0.000 0.451 62 K N 1.719 121.875 120.400 -0.407 0.000 2.679 62 K HA 0.555 4.875 4.320 -0.000 0.000 0.188 62 K C -2.892 173.448 176.600 -0.432 0.000 1.055 62 K CA -1.662 54.420 56.287 -0.341 0.000 1.006 62 K CB 0.357 32.694 32.500 -0.271 0.000 1.317 62 K HN 0.165 nan 8.250 nan 0.000 0.584 63 P HA 0.103 nan 4.420 nan 0.000 0.259 63 P C -0.170 176.893 177.300 -0.397 0.000 1.211 63 P CA 0.465 62.960 63.100 -1.008 0.000 0.810 63 P CB 0.988 32.263 31.700 -0.709 0.000 0.815 64 T N 1.676 116.169 114.554 -0.101 0.000 2.916 64 T HA 0.534 4.884 4.350 -0.000 0.000 0.292 64 T C 1.405 176.258 174.700 0.255 0.000 1.055 64 T CA -0.256 61.905 62.100 0.101 0.000 1.009 64 T CB 0.960 69.886 68.868 0.096 0.000 1.118 64 T HN 0.104 nan 8.240 nan 0.000 0.497 65 K N 1.788 122.273 120.400 0.142 0.000 2.148 65 K HA -0.020 4.300 4.320 -0.000 0.000 0.204 65 K C 1.781 178.442 176.600 0.103 0.000 1.050 65 K CA 2.297 58.656 56.287 0.119 0.000 0.942 65 K CB -0.925 31.615 32.500 0.068 0.000 0.724 65 K HN 0.783 nan 8.250 nan 0.000 0.446 66 E N -0.280 119.979 120.200 0.099 0.000 2.015 66 E HA -0.052 4.298 4.350 -0.000 0.000 0.191 66 E C 2.620 179.262 176.600 0.070 0.000 0.991 66 E CA 2.356 58.800 56.400 0.072 0.000 0.802 66 E CB -0.539 29.201 29.700 0.068 0.000 0.759 66 E HN 0.544 nan 8.360 nan 0.000 0.447 67 M N 0.916 120.594 119.600 0.130 0.000 2.117 67 M HA -0.141 4.338 4.480 -0.000 0.000 0.262 67 M C 2.305 178.537 176.300 -0.114 0.000 1.065 67 M CA 2.665 58.020 55.300 0.092 0.000 1.114 67 M CB -1.512 31.265 32.600 0.294 0.000 1.361 67 M HN 0.092 nan 8.290 nan 0.000 0.408 68 K N 0.870 121.200 120.400 -0.115 0.000 2.063 68 K HA -0.165 4.154 4.320 -0.000 0.000 0.208 68 K C 2.054 178.536 176.600 -0.196 0.000 1.048 68 K CA 2.812 58.866 56.287 -0.388 0.000 0.928 68 K CB -1.739 30.730 32.500 -0.053 0.000 0.713 68 K HN 0.862 nan 8.250 nan 0.000 0.442 69 D N -0.555 119.801 120.400 -0.072 0.000 2.117 69 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 69 D C 2.251 178.515 176.300 -0.060 0.000 0.987 69 D CA 2.522 56.493 54.000 -0.048 0.000 0.829 69 D CB -0.807 39.986 40.800 -0.011 0.000 0.961 69 D HN 0.658 nan 8.370 nan 0.000 0.460 70 K N 0.358 120.722 120.400 -0.061 0.000 2.001 70 K HA 0.127 4.447 4.320 -0.000 0.000 0.208 70 K C 2.311 178.864 176.600 -0.078 0.000 1.048 70 K CA 1.137 57.394 56.287 -0.050 0.000 0.932 70 K CB -0.953 31.531 32.500 -0.026 0.000 0.715 70 K HN 0.583 nan 8.250 nan 0.000 0.437 71 I N 0.889 121.374 120.570 -0.142 0.000 2.118 71 I HA -0.294 3.876 4.170 -0.000 0.000 0.241 71 I C 2.453 178.492 176.117 -0.129 0.000 1.070 71 I CA 1.529 62.730 61.300 -0.166 0.000 1.327 71 I CB -0.492 37.326 38.000 -0.304 0.000 1.034 71 I HN 0.144 nan 8.210 nan 0.000 0.405 72 V N 1.186 121.015 119.914 -0.141 0.000 2.324 72 V HA -0.344 3.776 4.120 -0.000 0.000 0.250 72 V C 2.725 178.782 176.094 -0.061 0.000 1.060 72 V CA 2.132 64.375 62.300 -0.095 0.000 1.042 72 V CB -1.097 30.675 31.823 -0.085 0.000 0.650 72 V HN 0.547 nan 8.190 nan 0.000 0.450 73 A N -0.609 122.179 122.820 -0.053 0.000 1.972 73 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 73 A C 2.170 179.738 177.584 -0.028 0.000 1.169 73 A CA 1.897 53.913 52.037 -0.033 0.000 0.635 73 A CB -0.385 18.599 19.000 -0.026 0.000 0.810 73 A HN 0.668 nan 8.150 nan 0.000 0.446 74 E N -0.757 119.424 120.200 -0.032 0.000 2.170 74 E HA -0.032 4.318 4.350 -0.000 0.000 0.191 74 E C 2.044 178.630 176.600 -0.023 0.000 0.981 74 E CA 0.894 57.282 56.400 -0.021 0.000 0.830 74 E CB -0.207 29.485 29.700 -0.014 0.000 0.775 74 E HN 0.651 nan 8.360 nan 0.000 0.470 75 M N 1.025 120.603 119.600 -0.036 0.000 2.175 75 M HA -0.148 4.332 4.480 -0.000 0.000 0.264 75 M C 1.505 177.791 176.300 -0.024 0.000 1.063 75 M CA 1.079 56.360 55.300 -0.032 0.000 1.119 75 M CB -0.217 32.355 32.600 -0.045 0.000 1.377 75 M HN -0.006 nan 8.290 nan 0.000 0.415 76 D N 0.355 120.740 120.400 -0.025 0.000 2.092 76 D HA -0.131 4.509 4.640 -0.000 0.000 0.193 76 D C 1.983 178.275 176.300 -0.013 0.000 0.994 76 D CA 1.793 55.782 54.000 -0.018 0.000 0.828 76 D CB -0.550 40.239 40.800 -0.018 0.000 0.963 76 D HN 0.310 nan 8.370 nan 0.000 0.450 77 T N 1.534 116.080 114.554 -0.012 0.000 2.684 77 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 77 T C 2.259 176.955 174.700 -0.006 0.000 1.036 77 T CA 0.721 62.816 62.100 -0.008 0.000 1.148 77 T CB -0.256 68.608 68.868 -0.007 0.000 0.863 77 T HN 0.169 nan 8.240 nan 0.000 0.436 78 I N 0.600 121.166 120.570 -0.007 0.000 2.142 78 I HA -0.145 4.025 4.170 -0.000 0.000 0.240 78 I C 2.317 178.430 176.117 -0.005 0.000 1.078 78 I CA 1.428 62.726 61.300 -0.004 0.000 1.343 78 I CB -0.472 37.526 38.000 -0.004 0.000 1.046 78 I HN 0.218 nan 8.210 nan 0.000 0.405 79 I N 0.959 121.524 120.570 -0.008 0.000 2.264 79 I HA -0.301 3.869 4.170 -0.000 0.000 0.248 79 I C 2.824 178.937 176.117 -0.007 0.000 1.111 79 I CA 1.347 62.642 61.300 -0.008 0.000 1.382 79 I CB -0.560 37.434 38.000 -0.010 0.000 1.060 79 I HN 0.206 nan 8.210 nan 0.000 0.418 80 A N 0.843 123.659 122.820 -0.007 0.000 1.902 80 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 80 A C 2.709 180.290 177.584 -0.005 0.000 1.181 80 A CA 2.689 54.722 52.037 -0.006 0.000 0.623 80 A CB -0.924 18.072 19.000 -0.006 0.000 0.818 80 A HN 0.363 nan 8.150 nan 0.000 0.443 81 M N -0.243 119.355 119.600 -0.004 0.000 2.108 81 M HA 0.001 4.481 4.480 -0.000 0.000 0.261 81 M C 2.358 178.657 176.300 -0.003 0.000 1.066 81 M CA 2.252 57.551 55.300 -0.003 0.000 1.107 81 M CB -1.677 30.921 32.600 -0.002 0.000 1.356 81 M HN 0.489 nan 8.290 nan 0.000 0.406 82 I N 1.119 121.686 120.570 -0.004 0.000 2.202 82 I HA -0.173 3.997 4.170 -0.000 0.000 0.242 82 I C 2.834 178.948 176.117 -0.005 0.000 1.091 82 I CA 1.716 63.014 61.300 -0.004 0.000 1.368 82 I CB -1.213 36.784 38.000 -0.004 0.000 1.058 82 I HN 0.617 nan 8.210 nan 0.000 0.410 83 D N 0.867 121.264 120.400 -0.005 0.000 2.182 83 D HA -0.112 4.528 4.640 -0.000 0.000 0.201 83 D C 2.226 178.523 176.300 -0.005 0.000 0.986 83 D CA 1.423 55.419 54.000 -0.005 0.000 0.847 83 D CB -1.048 39.749 40.800 -0.005 0.000 0.942 83 D HN 0.512 nan 8.370 nan 0.000 0.467 84 G N -0.148 108.649 108.800 -0.004 0.000 2.394 84 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.214 84 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.214 84 G C 1.946 176.844 174.900 -0.003 0.000 1.176 84 G CA 1.260 46.358 45.100 -0.003 0.000 0.786 84 G HN 0.498 nan 8.290 nan 0.000 0.533 85 V N 0.944 120.856 119.914 -0.003 0.000 2.469 85 V HA -0.174 3.946 4.120 -0.000 0.000 0.251 85 V C 2.750 178.842 176.094 -0.004 0.000 1.064 85 V CA 2.040 64.338 62.300 -0.003 0.000 1.066 85 V CB -0.503 31.319 31.823 -0.002 0.000 0.667 85 V HN 0.415 nan 8.190 nan 0.000 0.461 86 R N 0.503 121.000 120.500 -0.005 0.000 2.105 86 R HA -0.147 4.193 4.340 -0.000 0.000 0.239 86 R C 2.283 178.579 176.300 -0.006 0.000 1.135 86 R CA 1.805 57.901 56.100 -0.007 0.000 0.967 86 R CB -0.624 29.672 30.300 -0.008 0.000 0.861 86 R HN 0.536 nan 8.270 nan 0.000 0.442 87 G N 0.098 108.895 108.800 -0.005 0.000 2.448 87 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.218 87 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.218 87 G C 1.576 176.475 174.900 -0.003 0.000 1.135 87 G CA 0.792 45.889 45.100 -0.004 0.000 0.784 87 G HN 0.388 nan 8.290 nan 0.000 0.543 88 V N 1.080 120.993 119.914 -0.002 0.000 2.427 88 V HA 0.089 4.209 4.120 -0.000 0.000 0.248 88 V C 2.712 178.806 176.094 -0.001 0.000 1.051 88 V CA 1.756 64.056 62.300 -0.001 0.000 1.048 88 V CB -0.402 31.421 31.823 0.000 0.000 0.666 88 V HN 0.331 nan 8.190 nan 0.000 0.456 89 L N 0.029 121.250 121.223 -0.003 0.000 2.012 89 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 89 L C 2.538 179.406 176.870 -0.004 0.000 1.073 89 L CA 1.946 56.784 54.840 -0.004 0.000 0.748 89 L CB -0.872 41.182 42.059 -0.009 0.000 0.891 89 L HN 0.457 nan 8.230 nan 0.000 0.431 90 D N 0.094 120.491 120.400 -0.005 0.000 2.149 90 D HA -0.168 4.472 4.640 -0.000 0.000 0.198 90 D C 2.323 178.622 176.300 -0.001 0.000 0.990 90 D CA 1.155 55.152 54.000 -0.004 0.000 0.839 90 D CB -0.206 40.591 40.800 -0.004 0.000 0.948 90 D HN 0.306 nan 8.370 nan 0.000 0.460 91 R N 0.028 120.528 120.500 -0.000 0.000 2.120 91 R HA 0.008 4.348 4.340 -0.000 0.000 0.234 91 R C 2.408 178.710 176.300 0.003 0.000 1.123 91 R CA 0.545 56.646 56.100 0.001 0.000 0.975 91 R CB -0.154 30.146 30.300 0.002 0.000 0.866 91 R HN 0.250 nan 8.270 nan 0.000 0.446 92 L N -0.148 121.078 121.223 0.004 0.000 2.209 92 L HA 0.031 4.371 4.340 -0.000 0.000 0.207 92 L C 1.686 178.560 176.870 0.007 0.000 1.094 92 L CA 0.621 55.465 54.840 0.007 0.000 0.790 92 L CB -0.081 41.983 42.059 0.008 0.000 0.932 92 L HN 0.150 nan 8.230 nan 0.000 0.447 93 M N -0.515 119.087 119.600 0.004 0.000 2.781 93 M HA -0.032 4.448 4.480 -0.000 0.000 0.208 93 M C 0.788 177.090 176.300 0.003 0.000 1.231 93 M CA 0.314 55.616 55.300 0.003 0.000 1.029 93 M CB 0.021 32.620 32.600 -0.002 0.000 1.753 93 M HN 0.099 nan 8.290 nan 0.000 0.448 94 Q N -1.394 118.409 119.800 0.004 0.000 2.143 94 Q HA 0.243 4.582 4.340 -0.000 0.000 0.242 94 Q C 0.641 176.645 176.000 0.005 0.000 0.790 94 Q CA -0.053 55.752 55.803 0.004 0.000 0.954 94 Q CB 0.850 29.590 28.738 0.002 0.000 1.155 94 Q HN 0.600 nan 8.270 nan 0.000 0.474 95 R N 0.440 120.945 120.500 0.007 0.000 2.822 95 R HA 0.426 4.766 4.340 -0.000 0.000 0.277 95 R C 1.707 178.013 176.300 0.009 0.000 1.102 95 R CA 0.892 56.997 56.100 0.009 0.000 1.207 95 R CB 0.129 30.436 30.300 0.011 0.000 1.139 95 R HN 0.267 nan 8.270 nan 0.000 0.557 96 K N 0.752 121.158 120.400 0.010 0.000 2.313 96 K HA -0.029 4.291 4.320 -0.000 0.000 0.197 96 K C 0.547 177.155 176.600 0.013 0.000 1.061 96 K CA 1.078 57.371 56.287 0.009 0.000 0.980 96 K CB -0.258 32.247 32.500 0.008 0.000 0.888 96 K HN 0.806 nan 8.250 nan 0.000 0.502 97 D N 1.144 121.554 120.400 0.016 0.000 2.934 97 D HA 0.169 4.809 4.640 -0.000 0.000 0.237 97 D C -0.443 175.874 176.300 0.028 0.000 1.158 97 D CA -0.114 53.898 54.000 0.021 0.000 0.971 97 D CB -0.643 40.169 40.800 0.020 0.000 1.123 97 D HN 0.377 nan 8.370 nan 0.000 0.467 98 L N 1.511 122.751 121.223 0.028 0.000 2.388 98 L HA 0.259 4.599 4.340 -0.000 0.000 0.267 98 L C -0.240 176.653 176.870 0.039 0.000 0.995 98 L CA -1.286 53.576 54.840 0.038 0.000 0.864 98 L CB 1.258 43.335 42.059 0.030 0.000 1.216 98 L HN 0.009 nan 8.230 nan 0.000 0.430 99 D N 1.781 122.221 120.400 0.067 0.000 2.361 99 D HA 0.076 4.716 4.640 -0.000 0.000 0.239 99 D C 1.135 177.438 176.300 0.005 0.000 1.200 99 D CA -0.376 53.663 54.000 0.066 0.000 0.915 99 D CB 1.105 42.014 40.800 0.181 0.000 1.170 99 D HN 0.310 nan 8.370 nan 0.000 0.444 100 I N -0.683 119.788 120.570 -0.165 0.000 2.315 100 I HA -0.236 3.934 4.170 -0.000 0.000 0.251 100 I C 1.847 177.815 176.117 -0.250 0.000 1.125 100 I CA 1.277 62.401 61.300 -0.292 0.000 1.392 100 I CB -0.705 36.983 38.000 -0.521 0.000 1.065 100 I HN 0.348 nan 8.210 nan 0.000 0.424 101 F N 0.681 120.660 119.950 0.047 0.000 2.163 101 F HA -0.066 4.461 4.527 -0.000 0.000 0.297 101 F C 2.482 178.344 175.800 0.102 0.000 1.094 101 F CA 1.094 59.135 58.000 0.068 0.000 1.290 101 F CB -0.907 38.114 39.000 0.035 0.000 1.017 101 F HN 0.052 nan 8.300 nan 0.000 0.483 102 E N 0.220 120.568 120.200 0.247 0.000 2.072 102 E HA -0.218 4.132 4.350 -0.000 0.000 0.191 102 E C 2.155 178.822 176.600 0.112 0.000 0.985 102 E CA 1.244 57.737 56.400 0.154 0.000 0.801 102 E CB -0.318 29.451 29.700 0.115 0.000 0.750 102 E HN 0.540 nan 8.360 nan 0.000 0.452 103 Q N -0.154 119.701 119.800 0.092 0.000 2.050 103 Q HA -0.218 4.122 4.340 -0.000 0.000 0.202 103 Q C 2.010 178.060 176.000 0.083 0.000 0.980 103 Q CA 1.588 57.430 55.803 0.064 0.000 0.840 103 Q CB -0.276 28.486 28.738 0.040 0.000 0.898 103 Q HN 0.353 nan 8.270 nan 0.000 0.424 104 Y N 1.949 122.249 120.300 -0.000 0.000 2.163 104 Y HA -0.214 4.336 4.550 0.000 0.000 0.288 104 Y C 1.843 177.759 175.900 0.027 0.000 1.136 104 Y CA 1.537 59.640 58.100 0.006 0.000 1.147 104 Y CB -0.125 38.335 38.460 -0.000 0.000 0.987 104 Y HN 0.112 nan 8.280 nan 0.000 0.509 105 N N 0.417 119.204 118.700 0.144 0.000 2.149 105 N HA -0.192 4.548 4.740 -0.000 0.000 0.188 105 N C 1.879 177.369 175.510 -0.032 0.000 1.019 105 N CA 1.732 54.817 53.050 0.058 0.000 0.857 105 N CB -0.538 38.025 38.487 0.126 0.000 0.997 105 N HN 0.422 nan 8.380 nan 0.000 0.426 106 L N 1.044 122.257 121.223 -0.017 0.000 2.044 106 L HA -0.058 4.282 4.340 -0.000 0.000 0.205 106 L C 2.106 178.933 176.870 -0.071 0.000 1.075 106 L CA 0.950 55.772 54.840 -0.029 0.000 0.747 106 L CB -0.349 41.708 42.059 -0.004 0.000 0.903 106 L HN 0.149 nan 8.230 nan 0.000 0.435 107 E N -0.254 119.884 120.200 -0.104 0.000 2.118 107 E HA -0.244 4.106 4.350 -0.000 0.000 0.195 107 E C 2.278 178.769 176.600 -0.182 0.000 0.992 107 E CA 1.197 57.518 56.400 -0.132 0.000 0.804 107 E CB -0.053 29.563 29.700 -0.141 0.000 0.741 107 E HN 0.377 nan 8.360 nan 0.000 0.458 108 M N 0.121 119.552 119.600 -0.283 0.000 2.132 108 M HA -0.082 4.398 4.480 -0.000 0.000 0.263 108 M C 2.489 178.713 176.300 -0.127 0.000 1.065 108 M CA 1.191 56.338 55.300 -0.255 0.000 1.122 108 M CB -0.986 31.414 32.600 -0.334 0.000 1.365 108 M HN 0.106 nan 8.290 nan 0.000 0.411 109 A N 0.758 123.522 122.820 -0.094 0.000 1.933 109 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 109 A C 2.520 180.077 177.584 -0.043 0.000 1.175 109 A CA 2.710 54.716 52.037 -0.050 0.000 0.628 109 A CB -0.874 18.108 19.000 -0.031 0.000 0.814 109 A HN 0.498 nan 8.150 nan 0.000 0.444 110 K N -0.720 119.649 120.400 -0.051 0.000 2.031 110 K HA 0.001 4.321 4.320 -0.000 0.000 0.205 110 K C 2.433 179.009 176.600 -0.040 0.000 1.049 110 K CA 2.319 58.583 56.287 -0.039 0.000 0.939 110 K CB -1.457 31.020 32.500 -0.038 0.000 0.717 110 K HN 0.715 nan 8.250 nan 0.000 0.438 111 K N 0.704 121.071 120.400 -0.055 0.000 2.032 111 K HA -0.105 4.215 4.320 -0.000 0.000 0.209 111 K C 2.506 179.085 176.600 -0.036 0.000 1.048 111 K CA 2.211 58.470 56.287 -0.048 0.000 0.927 111 K CB -1.339 31.122 32.500 -0.064 0.000 0.712 111 K HN 0.537 nan 8.250 nan 0.000 0.441 112 S N -0.152 115.525 115.700 -0.040 0.000 2.382 112 S HA -0.006 4.464 4.470 -0.000 0.000 0.228 112 S C 2.338 176.927 174.600 -0.019 0.000 1.027 112 S CA 1.461 59.646 58.200 -0.026 0.000 0.991 112 S CB -0.805 62.379 63.200 -0.025 0.000 0.823 112 S HN 0.766 nan 8.310 nan 0.000 0.469 113 G N 1.152 109.940 108.800 -0.020 0.000 2.459 113 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 113 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 113 G C 1.168 176.061 174.900 -0.013 0.000 1.183 113 G CA 1.176 46.267 45.100 -0.015 0.000 0.776 113 G HN 0.516 nan 8.290 nan 0.000 0.552 114 D N 0.569 120.960 120.400 -0.015 0.000 2.149 114 D HA -0.081 4.559 4.640 -0.000 0.000 0.198 114 D C 2.531 178.825 176.300 -0.010 0.000 0.990 114 D CA 0.480 54.473 54.000 -0.012 0.000 0.839 114 D CB -0.185 40.607 40.800 -0.014 0.000 0.948 114 D HN 0.400 nan 8.370 nan 0.000 0.460 115 I N 0.174 120.738 120.570 -0.011 0.000 2.142 115 I HA -0.234 3.935 4.170 -0.000 0.000 0.240 115 I C 2.344 178.458 176.117 -0.005 0.000 1.078 115 I CA 0.532 61.828 61.300 -0.008 0.000 1.343 115 I CB -0.206 37.790 38.000 -0.008 0.000 1.046 115 I HN 0.022 nan 8.210 nan 0.000 0.405 116 L N 1.097 122.317 121.223 -0.005 0.000 2.017 116 L HA -0.241 4.098 4.340 -0.000 0.000 0.208 116 L C 2.472 179.340 176.870 -0.004 0.000 1.073 116 L CA 1.984 56.822 54.840 -0.003 0.000 0.745 116 L CB -0.742 41.316 42.059 -0.002 0.000 0.894 116 L HN 0.252 nan 8.230 nan 0.000 0.432 117 E N -0.825 119.371 120.200 -0.005 0.000 2.110 117 E HA -0.264 4.086 4.350 -0.000 0.000 0.193 117 E C 2.293 178.889 176.600 -0.006 0.000 0.988 117 E CA 1.464 57.861 56.400 -0.006 0.000 0.804 117 E CB 0.039 29.735 29.700 -0.006 0.000 0.745 117 E HN 0.533 nan 8.360 nan 0.000 0.458 118 R N 1.008 121.505 120.500 -0.005 0.000 2.115 118 R HA -0.134 4.206 4.340 -0.000 0.000 0.230 118 R C 1.724 178.022 176.300 -0.004 0.000 1.111 118 R CA 1.806 57.903 56.100 -0.005 0.000 0.976 118 R CB -1.137 29.160 30.300 -0.005 0.000 0.870 118 R HN 0.233 nan 8.270 nan 0.000 0.445 119 D N 0.715 121.113 120.400 -0.003 0.000 2.123 119 D HA -0.037 4.603 4.640 -0.000 0.000 0.200 119 D C 2.039 178.337 176.300 -0.003 0.000 0.976 119 D CA 1.086 55.085 54.000 -0.002 0.000 0.831 119 D CB -0.090 40.710 40.800 -0.000 0.000 0.974 119 D HN 0.414 nan 8.370 nan 0.000 0.469 120 L N 0.639 121.860 121.223 -0.005 0.000 2.056 120 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 120 L C 2.866 179.730 176.870 -0.010 0.000 1.078 120 L CA 1.641 56.476 54.840 -0.007 0.000 0.749 120 L CB -0.694 41.361 42.059 -0.007 0.000 0.901 120 L HN 0.065 nan 8.230 nan 0.000 0.433 121 K N 0.922 121.317 120.400 -0.008 0.000 2.063 121 K HA -0.218 4.102 4.320 -0.000 0.000 0.208 121 K C 2.378 178.973 176.600 -0.008 0.000 1.048 121 K CA 2.189 58.471 56.287 -0.009 0.000 0.928 121 K CB -1.372 31.124 32.500 -0.007 0.000 0.713 121 K HN 0.428 nan 8.250 nan 0.000 0.442 122 K N 0.952 121.349 120.400 -0.006 0.000 2.211 122 K HA -0.044 4.276 4.320 -0.000 0.000 0.203 122 K C 2.082 178.680 176.600 -0.004 0.000 1.050 122 K CA 1.804 58.089 56.287 -0.004 0.000 0.945 122 K CB -0.355 32.144 32.500 -0.002 0.000 0.732 122 K HN 0.677 nan 8.250 nan 0.000 0.451 123 E N 0.645 120.841 120.200 -0.006 0.000 2.152 123 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 123 E C 1.989 178.582 176.600 -0.013 0.000 0.983 123 E CA 1.495 57.891 56.400 -0.008 0.000 0.818 123 E CB 0.001 29.695 29.700 -0.009 0.000 0.758 123 E HN 0.721 nan 8.360 nan 0.000 0.467 124 E N -0.489 119.700 120.200 -0.018 0.000 2.072 124 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 124 E C 1.904 178.492 176.600 -0.020 0.000 0.985 124 E CA 0.906 57.290 56.400 -0.027 0.000 0.801 124 E CB -0.201 29.482 29.700 -0.028 0.000 0.750 124 E HN 0.319 nan 8.360 nan 0.000 0.452 125 A N 1.513 124.326 122.820 -0.011 0.000 1.940 125 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 125 A C 2.194 179.780 177.584 0.003 0.000 1.176 125 A CA 1.522 53.556 52.037 -0.004 0.000 0.631 125 A CB -0.561 18.437 19.000 -0.002 0.000 0.814 125 A HN 0.204 nan 8.150 nan 0.000 0.446 126 R N -0.499 120.003 120.500 0.005 0.000 2.148 126 R HA -0.053 4.287 4.340 -0.000 0.000 0.227 126 R C 1.643 177.961 176.300 0.030 0.000 1.103 126 R CA 1.462 57.571 56.100 0.015 0.000 0.983 126 R CB -0.175 30.133 30.300 0.013 0.000 0.874 126 R HN 0.373 nan 8.270 nan 0.000 0.451 127 V N 0.708 120.631 119.914 0.014 0.000 2.446 127 V HA -0.071 4.049 4.120 -0.000 0.000 0.244 127 V C 2.632 178.739 176.094 0.022 0.000 1.039 127 V CA 2.144 64.453 62.300 0.016 0.000 1.045 127 V CB -0.296 31.488 31.823 -0.067 0.000 0.681 127 V HN 0.452 nan 8.190 nan 0.000 0.459 128 K N 0.412 120.811 120.400 -0.002 0.000 2.442 128 K HA 0.035 4.355 4.320 -0.000 0.000 0.198 128 K C 1.461 178.078 176.600 0.029 0.000 1.042 128 K CA 1.439 57.729 56.287 0.005 0.000 0.958 128 K CB -1.056 31.440 32.500 -0.008 0.000 0.766 128 K HN 0.610 nan 8.250 nan 0.000 0.474 129 K N 0.719 121.140 120.400 0.036 0.000 3.016 129 K HA 0.658 4.978 4.320 -0.000 0.000 0.226 129 K C -0.520 176.111 176.600 0.051 0.000 1.245 129 K CA -0.249 56.060 56.287 0.036 0.000 1.174 129 K CB -0.568 31.945 32.500 0.023 0.000 1.572 129 K HN 0.582 nan 8.250 nan 0.000 0.462 130 I N -0.216 120.401 120.570 0.079 0.000 2.686 130 I HA 0.612 4.782 4.170 -0.000 0.000 0.295 130 I C -0.139 176.019 176.117 0.068 0.000 1.114 130 I CA -0.673 60.677 61.300 0.084 0.000 1.038 130 I CB 2.220 40.317 38.000 0.161 0.000 1.238 130 I HN 0.470 nan 8.210 nan 0.000 0.420 131 E N 5.368 125.580 120.200 0.020 0.000 2.239 131 E HA 0.777 5.127 4.350 -0.000 0.000 0.261 131 E C -0.646 175.935 176.600 -0.032 0.000 1.016 131 E CA 0.104 56.507 56.400 0.004 0.000 0.882 131 E CB 1.453 31.149 29.700 -0.006 0.000 1.190 131 E HN 0.802 nan 8.360 nan 0.000 0.415 132 V N 0.000 119.897 119.914 -0.028 0.000 2.409 132 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 132 V CA 0.000 62.266 62.300 -0.057 0.000 1.235 132 V CB 0.000 31.807 31.823 -0.027 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556