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 1b79_1_A DATA FIRST_RESID 26 DATA SEQUENCE PPHSIEAEQS VLGGLMLDNE RWDDVAERVV ADDFYTRPHR HIFTEMARLQ DATA SEQUENCE ESGSPIDLIT LAESLERQGQ LDSVGGFAYL AELSKNTPSA ANISAYADIV DATA SEQUENCE RE 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 26 P HA 0.000 nan 4.420 nan 0.000 0.216 26 P C 0.000 177.308 177.300 0.014 0.000 1.155 26 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 26 P CB 0.000 31.687 31.700 -0.022 0.000 0.726 27 P HA 0.218 nan 4.420 nan 0.000 0.274 27 P C 0.219 177.565 177.300 0.077 0.000 1.237 27 P CA -0.072 63.071 63.100 0.073 0.000 0.793 27 P CB 1.410 33.158 31.700 0.079 0.000 0.977 28 H N 1.545 120.634 119.070 0.032 0.000 2.300 28 H HA -0.036 4.518 4.556 -0.002 0.000 0.302 28 H C 0.954 176.267 175.328 -0.024 0.000 1.049 28 H CA 2.397 58.427 56.048 -0.031 0.000 1.254 28 H CB -0.292 29.445 29.762 -0.042 0.000 1.396 28 H HN 0.809 nan 8.280 nan 0.000 0.518 29 S N -1.556 114.309 115.700 0.274 0.000 3.678 29 S HA -0.211 4.258 4.470 -0.003 0.000 0.657 29 S C 0.865 175.554 174.600 0.147 0.000 2.117 29 S CA 0.577 58.915 58.200 0.230 0.000 2.262 29 S CB -1.094 62.181 63.200 0.125 0.000 0.326 29 S HN 0.353 nan 8.310 nan 0.000 1.652 30 I N 1.020 121.704 120.570 0.190 0.000 2.703 30 I HA 0.068 4.236 4.170 -0.003 0.000 0.259 30 I C 2.553 178.748 176.117 0.131 0.000 1.151 30 I CA 1.514 62.943 61.300 0.214 0.000 1.470 30 I CB -1.836 36.321 38.000 0.262 0.000 1.112 30 I HN 0.746 nan 8.210 nan 0.000 0.437 31 E N 1.677 121.915 120.200 0.063 0.000 2.130 31 E HA -0.172 4.176 4.350 -0.003 0.000 0.196 31 E C 2.338 178.851 176.600 -0.145 0.000 0.998 31 E CA 1.585 57.973 56.400 -0.020 0.000 0.806 31 E CB -0.373 29.316 29.700 -0.019 0.000 0.738 31 E HN 0.458 nan 8.360 nan 0.000 0.459 32 A N 0.988 123.721 122.820 -0.145 0.000 1.898 32 A HA -0.224 4.094 4.320 -0.003 0.000 0.216 32 A C 1.975 179.429 177.584 -0.216 0.000 1.181 32 A CA 1.594 53.495 52.037 -0.227 0.000 0.620 32 A CB -0.406 18.492 19.000 -0.171 0.000 0.819 32 A HN 0.240 nan 8.150 nan 0.000 0.442 33 E N -0.146 119.983 120.200 -0.117 0.000 2.077 33 E HA -0.236 4.112 4.350 -0.003 0.000 0.193 33 E C 2.244 178.812 176.600 -0.053 0.000 0.989 33 E CA 1.333 57.770 56.400 0.062 0.000 0.800 33 E CB -0.326 29.579 29.700 0.342 0.000 0.746 33 E HN 0.739 nan 8.360 nan 0.000 0.452 34 Q N 0.632 120.367 119.800 -0.109 0.000 2.096 34 Q HA -0.129 4.209 4.340 -0.003 0.000 0.204 34 Q C 2.404 178.285 176.000 -0.198 0.000 0.982 34 Q CA 1.485 57.180 55.803 -0.180 0.000 0.850 34 Q CB -0.107 28.587 28.738 -0.073 0.000 0.901 34 Q HN 0.101 nan 8.270 nan 0.000 0.422 35 S N 0.234 115.778 115.700 -0.260 0.000 2.383 35 S HA -0.101 4.367 4.470 -0.003 0.000 0.227 35 S C 2.146 176.639 174.600 -0.178 0.000 1.026 35 S CA 0.982 58.987 58.200 -0.326 0.000 0.981 35 S CB -0.132 62.621 63.200 -0.746 0.000 0.818 35 S HN 0.144 nan 8.310 nan 0.000 0.472 36 V N 2.321 122.179 119.914 -0.093 0.000 2.261 36 V HA -0.158 3.960 4.120 -0.003 0.000 0.246 36 V C 2.204 178.353 176.094 0.090 0.000 1.047 36 V CA 1.569 63.911 62.300 0.069 0.000 1.015 36 V CB -0.790 31.147 31.823 0.190 0.000 0.642 36 V HN 0.413 nan 8.190 nan 0.000 0.446 37 L N 0.384 121.632 121.223 0.041 0.000 1.994 37 L HA -0.079 4.259 4.340 -0.003 0.000 0.208 37 L C 2.739 179.579 176.870 -0.051 0.000 1.071 37 L CA 1.968 56.804 54.840 -0.006 0.000 0.745 37 L CB -1.424 40.545 42.059 -0.149 0.000 0.892 37 L HN 0.472 nan 8.230 nan 0.000 0.431 38 G N -0.197 108.537 108.800 -0.111 0.000 2.446 38 G HA2 -0.209 3.750 3.960 -0.003 0.000 0.217 38 G HA3 -0.209 3.750 3.960 -0.003 0.000 0.217 38 G C 1.588 176.452 174.900 -0.061 0.000 1.168 38 G CA 0.810 45.842 45.100 -0.114 0.000 0.771 38 G HN 0.498 nan 8.290 nan 0.000 0.551 39 G N 0.802 109.578 108.800 -0.041 0.000 2.440 39 G HA2 -0.165 3.793 3.960 -0.003 0.000 0.218 39 G HA3 -0.165 3.793 3.960 -0.003 0.000 0.218 39 G C 1.811 176.730 174.900 0.031 0.000 1.154 39 G CA 0.742 45.841 45.100 -0.001 0.000 0.767 39 G HN 0.425 nan 8.290 nan 0.000 0.552 40 L N -0.342 120.917 121.223 0.061 0.000 2.083 40 L HA -0.028 4.310 4.340 -0.003 0.000 0.209 40 L C 3.079 179.975 176.870 0.042 0.000 1.083 40 L CA 0.834 55.734 54.840 0.100 0.000 0.752 40 L CB -0.262 41.907 42.059 0.183 0.000 0.899 40 L HN 0.253 nan 8.230 nan 0.000 0.433 41 M N -0.639 118.960 119.600 -0.001 0.000 2.117 41 M HA -0.225 4.253 4.480 -0.003 0.000 0.262 41 M C 2.108 178.396 176.300 -0.020 0.000 1.065 41 M CA 1.734 57.016 55.300 -0.030 0.000 1.114 41 M CB -0.206 32.357 32.600 -0.061 0.000 1.361 41 M HN 0.244 nan 8.290 nan 0.000 0.408 42 L N -1.280 119.934 121.223 -0.014 0.000 2.395 42 L HA -0.031 4.308 4.340 -0.003 0.000 0.218 42 L C 0.393 177.268 176.870 0.007 0.000 1.130 42 L CA 0.433 55.269 54.840 -0.008 0.000 0.826 42 L CB -0.317 41.736 42.059 -0.011 0.000 0.941 42 L HN 0.193 nan 8.230 nan 0.000 0.451 43 D N -0.418 119.994 120.400 0.021 0.000 2.472 43 D HA 0.092 4.730 4.640 -0.003 0.000 0.248 43 D C 0.408 176.742 176.300 0.055 0.000 1.271 43 D CA -0.176 53.845 54.000 0.034 0.000 0.888 43 D CB 0.226 41.050 40.800 0.040 0.000 1.337 43 D HN 0.039 nan 8.370 nan 0.000 0.526 44 N N 0.867 119.589 118.700 0.036 0.000 2.430 44 N HA -0.146 4.592 4.740 -0.003 0.000 0.186 44 N C 1.000 176.564 175.510 0.091 0.000 1.032 44 N CA 0.500 53.575 53.050 0.041 0.000 0.893 44 N CB 0.498 38.975 38.487 -0.017 0.000 0.957 44 N HN 0.395 nan 8.380 nan 0.000 0.442 45 E N 1.207 121.456 120.200 0.081 0.000 2.107 45 E HA -0.066 4.282 4.350 -0.003 0.000 0.191 45 E C 1.399 178.076 176.600 0.128 0.000 0.982 45 E CA 0.650 57.106 56.400 0.094 0.000 0.809 45 E CB -0.077 29.658 29.700 0.058 0.000 0.756 45 E HN 0.346 nan 8.360 nan 0.000 0.459 46 R N 0.476 121.049 120.500 0.122 0.000 2.369 46 R HA -0.059 4.279 4.340 -0.003 0.000 0.200 46 R C 1.825 178.213 176.300 0.146 0.000 1.046 46 R CA 0.105 56.270 56.100 0.109 0.000 1.057 46 R CB -0.290 30.063 30.300 0.087 0.000 0.888 46 R HN 0.350 nan 8.270 nan 0.000 0.474 47 W N 1.993 123.304 121.300 0.018 0.000 2.332 47 W HA -0.265 4.393 4.660 -0.003 0.000 0.321 47 W C 0.692 177.234 176.519 0.038 0.000 1.219 47 W CA 1.566 58.920 57.345 0.017 0.000 1.277 47 W CB -0.168 29.281 29.460 -0.018 0.000 1.161 47 W HN 0.140 nan 8.180 nan 0.000 0.476 48 D N 0.676 121.078 120.400 0.004 0.000 2.149 48 D HA -0.225 4.413 4.640 -0.003 0.000 0.194 48 D C 1.456 177.654 176.300 -0.170 0.000 1.001 48 D CA 2.218 56.150 54.000 -0.114 0.000 0.849 48 D CB -0.706 40.120 40.800 0.043 0.000 0.939 48 D HN 0.206 nan 8.370 nan 0.000 0.449 49 D N -0.226 120.118 120.400 -0.093 0.000 2.097 49 D HA -0.103 4.535 4.640 -0.003 0.000 0.195 49 D C 2.273 178.502 176.300 -0.120 0.000 0.989 49 D CA 0.474 54.428 54.000 -0.077 0.000 0.827 49 D CB -0.223 40.559 40.800 -0.029 0.000 0.966 49 D HN 0.055 nan 8.370 nan 0.000 0.456 50 V N 0.886 120.707 119.914 -0.155 0.000 2.358 50 V HA -0.203 3.915 4.120 -0.003 0.000 0.246 50 V C 2.385 178.343 176.094 -0.227 0.000 1.047 50 V CA 1.723 63.939 62.300 -0.140 0.000 1.035 50 V CB -0.790 30.998 31.823 -0.058 0.000 0.658 50 V HN 0.216 nan 8.190 nan 0.000 0.452 51 A N -0.325 122.179 122.820 -0.527 0.000 1.933 51 A HA -0.222 4.096 4.320 -0.003 0.000 0.218 51 A C 2.092 179.564 177.584 -0.187 0.000 1.175 51 A CA 1.679 53.431 52.037 -0.475 0.000 0.628 51 A CB -0.437 18.062 19.000 -0.835 0.000 0.814 51 A HN 0.630 nan 8.150 nan 0.000 0.444 52 E N -1.003 119.097 120.200 -0.166 0.000 2.478 52 E HA -0.064 4.285 4.350 -0.003 0.000 0.198 52 E C 1.815 178.373 176.600 -0.070 0.000 1.046 52 E CA 0.446 56.794 56.400 -0.087 0.000 0.870 52 E CB 0.032 29.689 29.700 -0.070 0.000 0.818 52 E HN 0.572 nan 8.360 nan 0.000 0.527 53 R N -0.506 119.943 120.500 -0.085 0.000 2.257 53 R HA 0.218 4.556 4.340 -0.003 0.000 0.195 53 R C 0.294 176.536 176.300 -0.097 0.000 0.921 53 R CA 0.017 56.069 56.100 -0.080 0.000 1.069 53 R CB 1.255 31.507 30.300 -0.080 0.000 1.115 53 R HN -0.095 nan 8.270 nan 0.000 0.571 54 V N 0.457 120.304 119.914 -0.111 0.000 3.102 54 V HA 0.557 4.675 4.120 -0.003 0.000 0.312 54 V C -1.263 174.741 176.094 -0.150 0.000 1.135 54 V CA -0.869 61.323 62.300 -0.180 0.000 1.022 54 V CB 2.626 34.265 31.823 -0.306 0.000 1.056 54 V HN -0.217 nan 8.190 nan 0.000 0.436 55 V N 2.857 122.659 119.914 -0.186 0.000 3.040 55 V HA 0.617 4.735 4.120 -0.003 0.000 0.312 55 V C 1.090 177.118 176.094 -0.110 0.000 1.115 55 V CA 0.181 62.448 62.300 -0.056 0.000 0.998 55 V CB 1.612 33.457 31.823 0.037 0.000 1.042 55 V HN 1.117 nan 8.190 nan 0.000 0.433 56 A N 0.996 123.874 122.820 0.097 0.000 1.896 56 A HA -0.223 4.095 4.320 -0.003 0.000 0.220 56 A C 1.523 179.255 177.584 0.247 0.000 1.206 56 A CA 2.495 54.660 52.037 0.214 0.000 0.647 56 A CB -0.531 18.681 19.000 0.353 0.000 0.828 56 A HN 0.914 nan 8.150 nan 0.000 0.455 57 D N -0.141 120.359 120.400 0.167 0.000 2.392 57 D HA -0.061 4.578 4.640 -0.003 0.000 0.228 57 D C 0.522 176.891 176.300 0.114 0.000 1.003 57 D CA 0.714 54.797 54.000 0.139 0.000 0.917 57 D CB -0.219 40.637 40.800 0.093 0.000 0.890 57 D HN 0.420 nan 8.370 nan 0.000 0.532 58 D N -0.511 119.931 120.400 0.070 0.000 2.347 58 D HA -0.025 4.613 4.640 -0.003 0.000 0.213 58 D C 0.399 176.642 176.300 -0.095 0.000 0.985 58 D CA 0.119 54.079 54.000 -0.066 0.000 0.879 58 D CB 0.103 40.770 40.800 -0.222 0.000 0.919 58 D HN 0.156 nan 8.370 nan 0.000 0.526 59 F N 0.390 120.345 119.950 0.008 0.000 2.399 59 F HA 0.067 4.593 4.527 -0.003 0.000 0.342 59 F C 1.526 177.452 175.800 0.211 0.000 1.106 59 F CA -0.727 57.325 58.000 0.086 0.000 1.196 59 F CB 0.523 39.589 39.000 0.109 0.000 1.163 59 F HN -0.166 nan 8.300 nan 0.000 0.547 60 Y N 0.685 121.149 120.300 0.272 0.000 2.062 60 Y HA -0.142 4.406 4.550 -0.002 0.000 0.272 60 Y C 1.927 177.891 175.900 0.107 0.000 1.117 60 Y CA 1.057 59.235 58.100 0.130 0.000 1.095 60 Y CB -1.370 37.160 38.460 0.117 0.000 0.985 60 Y HN 0.480 nan 8.280 nan 0.000 0.479 61 T N -0.539 114.185 114.554 0.283 0.000 2.898 61 T HA 0.150 4.498 4.350 -0.003 0.000 0.301 61 T C 1.216 175.974 174.700 0.096 0.000 1.049 61 T CA -0.557 61.586 62.100 0.071 0.000 1.095 61 T CB 1.416 70.174 68.868 -0.183 0.000 0.976 61 T HN 0.026 nan 8.240 nan 0.000 0.539 62 R N 2.191 122.723 120.500 0.053 0.000 2.073 62 R HA 0.106 4.444 4.340 -0.003 0.000 0.234 62 R C -0.769 175.604 176.300 0.121 0.000 1.134 62 R CA 0.954 57.105 56.100 0.084 0.000 0.952 62 R CB -1.808 28.526 30.300 0.056 0.000 0.850 62 R HN 0.574 nan 8.270 nan 0.000 0.433 63 P HA -0.166 nan 4.420 nan 0.000 0.216 63 P C 0.685 178.135 177.300 0.250 0.000 1.157 63 P CA 1.592 64.767 63.100 0.125 0.000 0.880 63 P CB -0.118 31.594 31.700 0.021 0.000 0.791 64 H N -1.183 117.950 119.070 0.106 0.000 2.387 64 H HA -0.038 4.516 4.556 -0.003 0.000 0.299 64 H C 2.225 177.458 175.328 -0.158 0.000 1.090 64 H CA 0.685 56.720 56.048 -0.022 0.000 1.332 64 H CB -0.028 29.761 29.762 0.045 0.000 1.386 64 H HN 0.084 nan 8.280 nan 0.000 0.516 65 R N -0.205 120.377 120.500 0.136 0.000 2.075 65 R HA -0.137 4.201 4.340 -0.003 0.000 0.232 65 R C 2.163 178.577 176.300 0.190 0.000 1.126 65 R CA 1.370 57.544 56.100 0.124 0.000 0.963 65 R CB -0.497 29.906 30.300 0.172 0.000 0.858 65 R HN 0.533 nan 8.270 nan 0.000 0.435 66 H N 0.735 119.857 119.070 0.087 0.000 2.321 66 H HA -0.073 4.481 4.556 -0.003 0.000 0.300 66 H C 2.135 177.502 175.328 0.064 0.000 1.087 66 H CA 1.592 57.687 56.048 0.077 0.000 1.319 66 H CB 0.089 29.892 29.762 0.068 0.000 1.379 66 H HN 0.075 nan 8.280 nan 0.000 0.501 67 I N -0.153 120.525 120.570 0.180 0.000 2.163 67 I HA -0.292 3.876 4.170 -0.003 0.000 0.243 67 I C 2.192 178.344 176.117 0.057 0.000 1.085 67 I CA 1.196 62.529 61.300 0.056 0.000 1.347 67 I CB -0.382 37.630 38.000 0.020 0.000 1.044 67 I HN 0.267 nan 8.210 nan 0.000 0.408 68 F N 1.753 121.650 119.950 -0.089 0.000 2.102 68 F HA -0.259 4.266 4.527 -0.002 0.000 0.298 68 F C 2.642 178.502 175.800 0.098 0.000 1.105 68 F CA 2.165 60.139 58.000 -0.043 0.000 1.239 68 F CB -0.495 38.358 39.000 -0.245 0.000 0.991 68 F HN -0.033 nan 8.300 nan 0.000 0.474 69 T N -0.516 114.187 114.554 0.247 0.000 2.720 69 T HA -0.257 4.092 4.350 -0.003 0.000 0.268 69 T C 1.679 176.408 174.700 0.049 0.000 1.037 69 T CA 1.648 63.852 62.100 0.173 0.000 1.144 69 T CB -0.379 68.584 68.868 0.159 0.000 0.864 69 T HN 0.242 nan 8.240 nan 0.000 0.444 70 E N 1.340 121.576 120.200 0.061 0.000 2.051 70 E HA -0.068 4.280 4.350 -0.003 0.000 0.192 70 E C 2.118 178.635 176.600 -0.138 0.000 0.991 70 E CA 1.350 57.750 56.400 0.001 0.000 0.799 70 E CB -0.405 29.315 29.700 0.033 0.000 0.748 70 E HN 0.498 nan 8.360 nan 0.000 0.449 71 M N -0.316 119.149 119.600 -0.225 0.000 2.213 71 M HA -0.100 4.378 4.480 -0.003 0.000 0.263 71 M C 2.286 178.167 176.300 -0.698 0.000 1.062 71 M CA 1.391 56.431 55.300 -0.433 0.000 1.105 71 M CB -0.286 32.056 32.600 -0.431 0.000 1.385 71 M HN 0.228 nan 8.290 nan 0.000 0.417 72 A N 0.802 123.329 122.820 -0.488 0.000 1.858 72 A HA -0.201 4.117 4.320 -0.003 0.000 0.216 72 A C 2.196 179.639 177.584 -0.236 0.000 1.190 72 A CA 1.934 53.792 52.037 -0.299 0.000 0.617 72 A CB -0.788 18.252 19.000 0.067 0.000 0.827 72 A HN 0.483 nan 8.150 nan 0.000 0.443 73 R N -0.221 120.192 120.500 -0.145 0.000 2.080 73 R HA -0.134 4.205 4.340 -0.003 0.000 0.236 73 R C 2.084 178.292 176.300 -0.154 0.000 1.137 73 R CA 1.870 57.910 56.100 -0.100 0.000 0.943 73 R CB -0.564 29.705 30.300 -0.053 0.000 0.846 73 R HN 0.496 nan 8.270 nan 0.000 0.431 74 L N 0.501 121.603 121.223 -0.202 0.000 1.971 74 L HA -0.255 4.083 4.340 -0.003 0.000 0.215 74 L C 2.894 179.604 176.870 -0.265 0.000 1.072 74 L CA 1.924 56.639 54.840 -0.209 0.000 0.758 74 L CB -0.604 41.322 42.059 -0.221 0.000 0.889 74 L HN 0.334 nan 8.230 nan 0.000 0.433 75 Q N -0.106 119.427 119.800 -0.444 0.000 2.135 75 Q HA -0.205 4.133 4.340 -0.003 0.000 0.204 75 Q C 1.901 177.719 176.000 -0.303 0.000 0.981 75 Q CA 1.397 56.895 55.803 -0.507 0.000 0.856 75 Q CB 0.050 28.134 28.738 -1.090 0.000 0.902 75 Q HN 0.300 nan 8.270 nan 0.000 0.425 76 E N -0.668 119.394 120.200 -0.230 0.000 2.511 76 E HA -0.021 4.327 4.350 -0.003 0.000 0.196 76 E C 0.975 177.535 176.600 -0.067 0.000 1.066 76 E CA 0.842 57.189 56.400 -0.088 0.000 0.871 76 E CB 0.186 29.874 29.700 -0.020 0.000 0.863 76 E HN 0.438 nan 8.360 nan 0.000 0.520 77 S N -1.766 113.878 115.700 -0.093 0.000 2.593 77 S HA 0.390 4.858 4.470 -0.003 0.000 0.236 77 S C 1.407 175.967 174.600 -0.067 0.000 0.991 77 S CA 0.219 58.380 58.200 -0.065 0.000 0.963 77 S CB 0.702 63.866 63.200 -0.061 0.000 0.865 77 S HN 0.194 nan 8.310 nan 0.000 0.488 78 G N 0.928 109.678 108.800 -0.083 0.000 2.176 78 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.253 78 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.253 78 G C 0.098 174.948 174.900 -0.083 0.000 0.979 78 G CA 0.112 45.168 45.100 -0.072 0.000 0.641 78 G HN 0.654 nan 8.290 nan 0.000 0.530 79 S N 1.787 117.424 115.700 -0.106 0.000 2.585 79 S HA 0.613 5.081 4.470 -0.003 0.000 0.277 79 S C -1.986 172.534 174.600 -0.133 0.000 1.241 79 S CA -0.946 57.192 58.200 -0.103 0.000 1.041 79 S CB 1.903 65.044 63.200 -0.097 0.000 0.987 79 S HN 0.205 nan 8.310 nan 0.000 0.512 80 P HA 0.229 nan 4.420 nan 0.000 0.272 80 P C 0.160 177.377 177.300 -0.137 0.000 1.240 80 P CA -0.309 62.725 63.100 -0.110 0.000 0.791 80 P CB 0.275 31.934 31.700 -0.070 0.000 0.978 81 I N -2.348 118.134 120.570 -0.147 0.000 3.762 81 I HA 0.276 4.444 4.170 -0.003 0.000 0.333 81 I C 0.073 176.132 176.117 -0.097 0.000 1.566 81 I CA -0.545 60.660 61.300 -0.159 0.000 1.129 81 I CB -0.168 37.681 38.000 -0.252 0.000 1.218 81 I HN 0.146 nan 8.210 nan 0.000 0.456 82 D N 0.941 121.301 120.400 -0.067 0.000 2.371 82 D HA -0.045 4.593 4.640 -0.003 0.000 0.242 82 D C 1.253 177.532 176.300 -0.034 0.000 1.218 82 D CA -0.538 53.437 54.000 -0.043 0.000 0.945 82 D CB 2.051 42.834 40.800 -0.028 0.000 1.137 82 D HN 0.151 nan 8.370 nan 0.000 0.464 83 L N 0.888 122.097 121.223 -0.024 0.000 1.997 83 L HA -0.254 4.084 4.340 -0.003 0.000 0.216 83 L C 2.232 179.137 176.870 0.059 0.000 1.074 83 L CA 1.710 56.546 54.840 -0.006 0.000 0.763 83 L CB -0.658 41.392 42.059 -0.014 0.000 0.890 83 L HN 0.606 nan 8.230 nan 0.000 0.434 84 I N -1.209 119.400 120.570 0.064 0.000 2.179 84 I HA -0.303 3.865 4.170 -0.003 0.000 0.242 84 I C 2.232 178.367 176.117 0.031 0.000 1.088 84 I CA 1.760 63.103 61.300 0.070 0.000 1.357 84 I CB -0.892 37.133 38.000 0.041 0.000 1.051 84 I HN 0.318 nan 8.210 nan 0.000 0.409 85 T N 1.352 115.906 114.554 -0.000 0.000 2.708 85 T HA -0.181 4.167 4.350 -0.003 0.000 0.266 85 T C 1.861 176.548 174.700 -0.023 0.000 1.037 85 T CA 1.292 63.380 62.100 -0.021 0.000 1.146 85 T CB -0.420 68.422 68.868 -0.044 0.000 0.865 85 T HN 0.157 nan 8.240 nan 0.000 0.435 86 L N 1.574 122.781 121.223 -0.027 0.000 1.976 86 L HA 0.032 4.370 4.340 -0.003 0.000 0.209 86 L C 2.736 179.605 176.870 -0.001 0.000 1.071 86 L CA 2.101 56.920 54.840 -0.035 0.000 0.746 86 L CB -1.125 40.901 42.059 -0.054 0.000 0.890 86 L HN 0.245 nan 8.230 nan 0.000 0.432 87 A N -1.125 121.724 122.820 0.048 0.000 1.940 87 A HA -0.299 4.019 4.320 -0.003 0.000 0.219 87 A C 2.304 179.928 177.584 0.067 0.000 1.176 87 A CA 2.003 54.108 52.037 0.113 0.000 0.631 87 A CB -0.777 18.412 19.000 0.315 0.000 0.814 87 A HN 0.651 nan 8.150 nan 0.000 0.446 88 E N 0.148 120.370 120.200 0.036 0.000 2.047 88 E HA -0.173 4.175 4.350 -0.003 0.000 0.191 88 E C 2.286 178.886 176.600 -0.002 0.000 0.987 88 E CA 1.573 57.976 56.400 0.005 0.000 0.799 88 E CB -0.099 29.596 29.700 -0.008 0.000 0.752 88 E HN 0.778 nan 8.360 nan 0.000 0.449 89 S N 0.261 115.956 115.700 -0.007 0.000 2.387 89 S HA -0.098 4.370 4.470 -0.003 0.000 0.226 89 S C 2.072 176.671 174.600 -0.001 0.000 1.026 89 S CA 0.637 58.830 58.200 -0.010 0.000 0.972 89 S CB -0.437 62.749 63.200 -0.023 0.000 0.814 89 S HN 0.263 nan 8.310 nan 0.000 0.477 90 L N 1.306 122.526 121.223 -0.005 0.000 2.141 90 L HA -0.002 4.336 4.340 -0.003 0.000 0.209 90 L C 3.008 179.881 176.870 0.005 0.000 1.094 90 L CA 1.704 56.537 54.840 -0.011 0.000 0.763 90 L CB -0.446 41.583 42.059 -0.051 0.000 0.908 90 L HN 0.501 nan 8.230 nan 0.000 0.437 91 E N 0.580 120.787 120.200 0.012 0.000 2.046 91 E HA -0.186 4.162 4.350 -0.003 0.000 0.190 91 E C 2.187 178.793 176.600 0.009 0.000 0.982 91 E CA 0.713 57.121 56.400 0.014 0.000 0.800 91 E CB 0.112 29.818 29.700 0.010 0.000 0.756 91 E HN 0.366 nan 8.360 nan 0.000 0.449 92 R N -0.035 120.468 120.500 0.005 0.000 2.293 92 R HA -0.083 4.256 4.340 -0.003 0.000 0.219 92 R C 1.501 177.808 176.300 0.011 0.000 1.091 92 R CA 0.947 57.049 56.100 0.004 0.000 1.004 92 R CB 0.011 30.309 30.300 -0.002 0.000 0.865 92 R HN 0.335 nan 8.270 nan 0.000 0.469 93 Q N -1.028 118.784 119.800 0.020 0.000 2.194 93 Q HA 0.164 4.502 4.340 -0.003 0.000 0.214 93 Q C 0.754 176.779 176.000 0.042 0.000 0.838 93 Q CA 0.283 56.105 55.803 0.033 0.000 0.972 93 Q CB 1.545 30.312 28.738 0.048 0.000 1.131 93 Q HN 0.443 nan 8.270 nan 0.000 0.498 94 G N 1.519 110.338 108.800 0.032 0.000 2.196 94 G HA2 -0.384 3.574 3.960 -0.003 0.000 0.268 94 G HA3 -0.384 3.574 3.960 -0.003 0.000 0.268 94 G C 0.785 175.713 174.900 0.047 0.000 0.975 94 G CA 0.850 45.971 45.100 0.035 0.000 0.648 94 G HN 0.446 nan 8.290 nan 0.000 0.538 95 Q N -0.753 119.081 119.800 0.057 0.000 2.403 95 Q HA 0.415 4.753 4.340 -0.003 0.000 0.203 95 Q C 2.375 178.358 176.000 -0.030 0.000 0.932 95 Q CA 0.432 56.275 55.803 0.066 0.000 0.945 95 Q CB 0.088 28.919 28.738 0.155 0.000 1.045 95 Q HN 0.491 nan 8.270 nan 0.000 0.511 96 L N 1.397 122.614 121.223 -0.009 0.000 2.042 96 L HA -0.220 4.118 4.340 -0.003 0.000 0.210 96 L C 1.445 178.322 176.870 0.012 0.000 1.076 96 L CA 1.928 56.767 54.840 -0.002 0.000 0.749 96 L CB -0.284 41.797 42.059 0.037 0.000 0.893 96 L HN 0.197 nan 8.230 nan 0.000 0.432 97 D N -0.990 119.423 120.400 0.021 0.000 2.117 97 D HA -0.160 4.478 4.640 -0.003 0.000 0.198 97 D C 2.187 178.497 176.300 0.016 0.000 0.982 97 D CA 1.638 55.653 54.000 0.024 0.000 0.828 97 D CB -0.186 40.630 40.800 0.025 0.000 0.967 97 D HN 0.561 nan 8.370 nan 0.000 0.464 98 S N 0.488 116.202 115.700 0.024 0.000 2.442 98 S HA -0.081 4.387 4.470 -0.003 0.000 0.236 98 S C 2.046 176.660 174.600 0.025 0.000 1.007 98 S CA 0.493 58.722 58.200 0.048 0.000 0.965 98 S CB -0.301 62.978 63.200 0.132 0.000 0.773 98 S HN 0.066 nan 8.310 nan 0.000 0.504 99 V N 0.748 120.640 119.914 -0.037 0.000 3.506 99 V HA 0.419 4.537 4.120 -0.003 0.000 0.263 99 V C 1.745 177.864 176.094 0.041 0.000 1.203 99 V CA 0.797 63.082 62.300 -0.025 0.000 1.133 99 V CB -0.167 31.582 31.823 -0.123 0.000 0.802 99 V HN 0.763 nan 8.190 nan 0.000 0.459 100 G N -1.114 107.693 108.800 0.012 0.000 2.198 100 G HA2 0.204 4.162 3.960 -0.003 0.000 0.156 100 G HA3 0.204 4.162 3.960 -0.003 0.000 0.156 100 G C 0.599 175.545 174.900 0.075 0.000 1.012 100 G CA -0.181 44.913 45.100 -0.010 0.000 0.692 100 G HN 1.496 nan 8.290 nan 0.000 0.492 101 G N -1.226 107.619 108.800 0.076 0.000 2.860 101 G HA2 0.073 4.031 3.960 -0.003 0.000 0.553 101 G HA3 0.073 4.031 3.960 -0.003 0.000 0.553 101 G C 0.488 175.468 174.900 0.135 0.000 1.439 101 G CA 0.122 45.284 45.100 0.104 0.000 0.879 101 G HN 1.437 nan 8.290 nan 0.000 0.545 102 F N 1.756 121.727 119.950 0.034 0.000 2.161 102 F HA 0.086 4.611 4.527 -0.003 0.000 0.300 102 F C 2.803 178.626 175.800 0.039 0.000 1.089 102 F CA 2.759 60.773 58.000 0.024 0.000 1.282 102 F CB -0.539 38.466 39.000 0.008 0.000 1.010 102 F HN 0.929 nan 8.300 nan 0.000 0.485 103 A N -0.349 122.505 122.820 0.056 0.000 1.917 103 A HA -0.312 4.006 4.320 -0.003 0.000 0.219 103 A C 2.131 179.683 177.584 -0.054 0.000 1.182 103 A CA 2.050 54.085 52.037 -0.002 0.000 0.633 103 A CB -1.703 17.349 19.000 0.088 0.000 0.819 103 A HN 0.597 nan 8.150 nan 0.000 0.448 104 Y N 0.296 120.524 120.300 -0.119 0.000 2.200 104 Y HA -0.062 4.486 4.550 -0.003 0.000 0.290 104 Y C 2.023 177.832 175.900 -0.151 0.000 1.137 104 Y CA 1.422 59.465 58.100 -0.095 0.000 1.163 104 Y CB -0.320 38.118 38.460 -0.037 0.000 0.988 104 Y HN 0.221 nan 8.280 nan 0.000 0.518 105 L N -0.754 120.311 121.223 -0.264 0.000 2.046 105 L HA -0.210 4.128 4.340 -0.003 0.000 0.208 105 L C 2.720 179.308 176.870 -0.470 0.000 1.077 105 L CA 1.140 55.757 54.840 -0.371 0.000 0.747 105 L CB -1.040 40.848 42.059 -0.286 0.000 0.896 105 L HN 0.266 nan 8.230 nan 0.000 0.432 106 A N -0.064 122.371 122.820 -0.642 0.000 1.902 106 A HA -0.270 4.049 4.320 -0.003 0.000 0.217 106 A C 2.288 179.690 177.584 -0.303 0.000 1.181 106 A CA 1.915 53.627 52.037 -0.541 0.000 0.623 106 A CB -0.554 18.085 19.000 -0.602 0.000 0.818 106 A HN 0.484 nan 8.150 nan 0.000 0.443 107 E N -0.083 119.955 120.200 -0.271 0.000 2.085 107 E HA -0.187 4.161 4.350 -0.003 0.000 0.194 107 E C 1.961 178.411 176.600 -0.250 0.000 0.994 107 E CA 1.240 57.521 56.400 -0.198 0.000 0.801 107 E CB -0.230 29.396 29.700 -0.123 0.000 0.743 107 E HN 0.636 nan 8.360 nan 0.000 0.453 108 L N 0.377 121.366 121.223 -0.390 0.000 2.046 108 L HA -0.171 4.167 4.340 -0.003 0.000 0.208 108 L C 2.824 179.558 176.870 -0.226 0.000 1.077 108 L CA 1.221 55.851 54.840 -0.351 0.000 0.747 108 L CB -0.496 41.301 42.059 -0.438 0.000 0.896 108 L HN 0.183 nan 8.230 nan 0.000 0.432 109 S N -0.205 115.367 115.700 -0.214 0.000 2.382 109 S HA -0.179 4.289 4.470 -0.003 0.000 0.228 109 S C 1.954 176.489 174.600 -0.109 0.000 1.027 109 S CA 1.439 59.551 58.200 -0.147 0.000 0.991 109 S CB 0.053 63.166 63.200 -0.146 0.000 0.823 109 S HN 0.376 nan 8.310 nan 0.000 0.469 110 K N 0.449 120.781 120.400 -0.112 0.000 2.128 110 K HA 0.149 4.467 4.320 -0.003 0.000 0.202 110 K C 1.973 178.532 176.600 -0.068 0.000 1.050 110 K CA 1.029 57.270 56.287 -0.076 0.000 0.966 110 K CB -0.227 32.234 32.500 -0.065 0.000 0.759 110 K HN 0.201 nan 8.250 nan 0.000 0.454 111 N N 0.966 119.616 118.700 -0.083 0.000 2.166 111 N HA -0.095 4.644 4.740 -0.003 0.000 0.186 111 N C 0.442 175.908 175.510 -0.074 0.000 1.019 111 N CA 1.285 54.293 53.050 -0.070 0.000 0.856 111 N CB -0.500 37.944 38.487 -0.073 0.000 0.993 111 N HN 0.291 nan 8.380 nan 0.000 0.426 112 T N 0.919 115.417 114.554 -0.094 0.000 2.752 112 T HA 0.260 4.608 4.350 -0.003 0.000 0.295 112 T C -2.487 172.176 174.700 -0.061 0.000 0.923 112 T CA -1.605 60.437 62.100 -0.097 0.000 1.112 112 T CB 1.123 69.917 68.868 -0.122 0.000 0.884 112 T HN 0.031 nan 8.240 nan 0.000 0.525 113 P HA 0.163 nan 4.420 nan 0.000 0.275 113 P C 0.964 178.261 177.300 -0.005 0.000 1.227 113 P CA -0.522 62.567 63.100 -0.017 0.000 0.781 113 P CB 1.149 32.847 31.700 -0.004 0.000 0.906 114 S N 1.655 117.355 115.700 -0.000 0.000 2.474 114 S HA -0.058 4.410 4.470 -0.003 0.000 0.235 114 S C 1.380 175.993 174.600 0.022 0.000 0.997 114 S CA 0.518 58.723 58.200 0.009 0.000 0.949 114 S CB -0.694 62.510 63.200 0.006 0.000 0.766 114 S HN 0.602 nan 8.310 nan 0.000 0.517 115 A N 1.237 124.071 122.820 0.024 0.000 3.135 115 A HA 0.755 5.073 4.320 -0.003 0.000 0.253 115 A C 0.401 178.018 177.584 0.056 0.000 1.638 115 A CA -0.040 52.017 52.037 0.032 0.000 1.295 115 A CB -1.075 17.939 19.000 0.024 0.000 1.106 115 A HN 0.788 nan 8.150 nan 0.000 0.648 116 A N 0.630 123.496 122.820 0.076 0.000 2.539 116 A HA 0.646 4.965 4.320 -0.003 0.000 0.296 116 A C -0.608 177.057 177.584 0.135 0.000 1.073 116 A CA -0.756 51.370 52.037 0.148 0.000 0.700 116 A CB 0.885 20.012 19.000 0.211 0.000 1.296 116 A HN 0.281 nan 8.150 nan 0.000 0.405 117 N N 1.568 120.342 118.700 0.124 0.000 2.602 117 N HA 0.223 4.961 4.740 -0.003 0.000 0.238 117 N C 0.888 176.465 175.510 0.111 0.000 1.084 117 N CA -0.609 52.464 53.050 0.038 0.000 0.952 117 N CB 0.173 38.609 38.487 -0.085 0.000 1.244 117 N HN 0.538 nan 8.380 nan 0.000 0.512 118 I N 1.036 121.695 120.570 0.147 0.000 2.264 118 I HA -0.179 3.989 4.170 -0.003 0.000 0.248 118 I C 1.868 178.043 176.117 0.096 0.000 1.111 118 I CA 1.086 62.490 61.300 0.173 0.000 1.382 118 I CB -1.068 37.002 38.000 0.116 0.000 1.060 118 I HN 0.254 nan 8.210 nan 0.000 0.418 119 S N 1.182 116.897 115.700 0.025 0.000 2.382 119 S HA -0.079 4.389 4.470 -0.003 0.000 0.228 119 S C 2.281 176.844 174.600 -0.062 0.000 1.027 119 S CA 1.277 59.465 58.200 -0.020 0.000 0.991 119 S CB -0.733 62.449 63.200 -0.030 0.000 0.823 119 S HN 0.675 nan 8.310 nan 0.000 0.469 120 A N 0.868 123.618 122.820 -0.116 0.000 1.858 120 A HA -0.089 4.229 4.320 -0.003 0.000 0.216 120 A C 1.918 179.357 177.584 -0.241 0.000 1.190 120 A CA 1.460 53.364 52.037 -0.222 0.000 0.617 120 A CB -1.051 17.734 19.000 -0.357 0.000 0.827 120 A HN 0.509 nan 8.150 nan 0.000 0.443 121 Y N 0.008 120.257 120.300 -0.086 0.000 2.224 121 Y HA -0.070 4.478 4.550 -0.004 0.000 0.289 121 Y C 2.902 178.701 175.900 -0.168 0.000 1.146 121 Y CA 0.647 58.672 58.100 -0.126 0.000 1.182 121 Y CB -0.710 37.690 38.460 -0.099 0.000 0.983 121 Y HN 0.329 nan 8.280 nan 0.000 0.524 122 A N -0.052 122.779 122.820 0.017 0.000 1.933 122 A HA -0.190 4.128 4.320 -0.003 0.000 0.218 122 A C 1.857 179.365 177.584 -0.126 0.000 1.175 122 A CA 2.086 54.082 52.037 -0.067 0.000 0.628 122 A CB -0.584 18.394 19.000 -0.036 0.000 0.814 122 A HN 0.338 nan 8.150 nan 0.000 0.444 123 D N -0.218 120.119 120.400 -0.105 0.000 2.162 123 D HA -0.021 4.617 4.640 -0.003 0.000 0.203 123 D C 1.862 178.095 176.300 -0.111 0.000 0.967 123 D CA 0.774 54.711 54.000 -0.104 0.000 0.840 123 D CB -0.263 40.482 40.800 -0.092 0.000 0.972 123 D HN 0.510 nan 8.370 nan 0.000 0.482 124 I N 0.456 120.946 120.570 -0.133 0.000 2.226 124 I HA -0.216 3.952 4.170 -0.003 0.000 0.245 124 I C 2.283 178.267 176.117 -0.222 0.000 1.100 124 I CA 0.624 61.838 61.300 -0.143 0.000 1.374 124 I CB -0.083 37.833 38.000 -0.141 0.000 1.057 124 I HN -0.107 nan 8.210 nan 0.000 0.413 125 V N 0.776 120.474 119.914 -0.359 0.000 2.427 125 V HA -0.230 3.888 4.120 -0.003 0.000 0.248 125 V C 2.565 178.627 176.094 -0.052 0.000 1.051 125 V CA 1.654 63.674 62.300 -0.467 0.000 1.048 125 V CB -0.724 30.700 31.823 -0.664 0.000 0.666 125 V HN 0.372 nan 8.190 nan 0.000 0.456 126 R N 0.501 120.918 120.500 -0.139 0.000 2.152 126 R HA -0.055 4.283 4.340 -0.003 0.000 0.232 126 R C 0.830 177.111 176.300 -0.032 0.000 1.117 126 R CA 1.293 57.332 56.100 -0.101 0.000 0.981 126 R CB -0.023 30.214 30.300 -0.104 0.000 0.870 126 R HN 0.674 nan 8.270 nan 0.000 0.451 127 E N 0.000 120.208 120.200 0.014 0.000 2.725 127 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 127 E CA 0.000 56.420 56.400 0.034 0.000 0.976 127 E CB 0.000 29.701 29.700 0.001 0.000 0.812 127 E HN 0.000 nan 8.360 nan 0.000 0.440