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 3e1a_1_G DATA FIRST_RESID 1 DATA SEQUENCE AKQSMKAREV KRVALADKYF AKRAELKAII SDVNXXXXDR WNAVLKLQTL DATA SEQUENCE PRDSSPSRQR NRCRQTGRPH GFLRKFGLSR IKVREAAMRG EIPGLKKASW 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.570 177.584 -0.023 0.000 1.274 1 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 1 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 2 K N -0.048 120.341 120.400 -0.019 0.000 1.965 2 K HA -0.128 4.192 4.320 -0.000 0.000 0.214 2 K C 2.050 178.641 176.600 -0.016 0.000 1.042 2 K CA 2.020 58.298 56.287 -0.016 0.000 0.950 2 K CB -0.072 32.422 32.500 -0.011 0.000 0.733 2 K HN 0.327 nan 8.250 nan 0.000 0.441 3 Q N 0.478 120.269 119.800 -0.015 0.000 2.134 3 Q HA -0.010 4.330 4.340 -0.000 0.000 0.195 3 Q C 0.452 176.440 176.000 -0.020 0.000 0.958 3 Q CA 1.353 57.146 55.803 -0.017 0.000 0.840 3 Q CB 0.165 28.896 28.738 -0.012 0.000 0.918 3 Q HN 0.578 nan 8.270 nan 0.000 0.467 4 S N -0.845 114.844 115.700 -0.018 0.000 3.583 4 S HA -0.411 4.059 4.470 -0.000 0.000 0.629 4 S C 1.072 175.660 174.600 -0.020 0.000 2.549 4 S CA 1.193 59.382 58.200 -0.019 0.000 3.665 4 S CB -1.747 61.441 63.200 -0.021 0.000 0.265 4 S HN 0.539 nan 8.310 nan 0.000 1.206 5 M N 2.127 121.714 119.600 -0.022 0.000 2.617 5 M HA -0.136 4.344 4.480 -0.000 0.000 0.258 5 M C 2.031 178.318 176.300 -0.023 0.000 1.067 5 M CA 2.176 57.463 55.300 -0.022 0.000 1.057 5 M CB -0.572 32.014 32.600 -0.025 0.000 1.397 5 M HN 0.683 nan 8.290 nan 0.000 0.499 6 K N 0.474 120.859 120.400 -0.025 0.000 2.144 6 K HA -0.251 4.069 4.320 -0.000 0.000 0.209 6 K C 1.548 178.139 176.600 -0.015 0.000 1.047 6 K CA 1.909 58.181 56.287 -0.023 0.000 0.927 6 K CB -0.267 32.218 32.500 -0.026 0.000 0.716 6 K HN 0.483 nan 8.250 nan 0.000 0.454 7 A N 0.958 123.770 122.820 -0.013 0.000 2.014 7 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 7 A C 1.913 179.493 177.584 -0.006 0.000 1.163 7 A CA 1.058 53.090 52.037 -0.008 0.000 0.652 7 A CB -0.230 18.766 19.000 -0.008 0.000 0.808 7 A HN 0.392 nan 8.150 nan 0.000 0.449 8 R N -0.563 119.931 120.500 -0.010 0.000 2.105 8 R HA 0.034 4.374 4.340 -0.000 0.000 0.214 8 R C 1.750 178.044 176.300 -0.011 0.000 1.091 8 R CA 0.819 56.912 56.100 -0.012 0.000 1.007 8 R CB -0.290 29.998 30.300 -0.019 0.000 0.912 8 R HN 0.448 nan 8.270 nan 0.000 0.450 9 E N 1.250 121.443 120.200 -0.012 0.000 2.031 9 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 9 E C 2.203 178.809 176.600 0.009 0.000 0.994 9 E CA 1.090 57.486 56.400 -0.007 0.000 0.800 9 E CB -0.402 29.290 29.700 -0.014 0.000 0.752 9 E HN 0.050 nan 8.360 nan 0.000 0.447 10 V N 1.651 121.569 119.914 0.006 0.000 2.546 10 V HA -0.245 3.875 4.120 -0.000 0.000 0.254 10 V C 2.007 178.116 176.094 0.026 0.000 1.076 10 V CA 1.771 64.079 62.300 0.013 0.000 1.087 10 V CB -0.439 31.386 31.823 0.004 0.000 0.674 10 V HN 0.223 nan 8.190 nan 0.000 0.470 11 K N -0.210 120.208 120.400 0.030 0.000 2.444 11 K HA 0.038 4.358 4.320 -0.000 0.000 0.193 11 K C 1.676 178.328 176.600 0.087 0.000 1.024 11 K CA 0.507 56.822 56.287 0.046 0.000 1.077 11 K CB 0.200 32.720 32.500 0.033 0.000 0.833 11 K HN 0.582 nan 8.250 nan 0.000 0.517 12 R N -2.189 118.371 120.500 0.100 0.000 2.580 12 R HA 0.070 4.410 4.340 -0.000 0.000 0.285 12 R C 1.306 177.731 176.300 0.208 0.000 0.947 12 R CA -0.143 56.077 56.100 0.201 0.000 1.102 12 R CB -0.856 29.496 30.300 0.087 0.000 1.696 12 R HN -0.075 nan 8.270 nan 0.000 0.506 13 V N 1.173 121.152 119.914 0.108 0.000 2.332 13 V HA -0.069 4.051 4.120 -0.000 0.000 0.248 13 V C 1.897 178.051 176.094 0.100 0.000 1.055 13 V CA 2.438 64.791 62.300 0.089 0.000 1.038 13 V CB -0.403 31.447 31.823 0.045 0.000 0.651 13 V HN 0.507 nan 8.190 nan 0.000 0.450 14 A N -1.132 121.737 122.820 0.082 0.000 2.206 14 A HA 0.122 4.442 4.320 -0.000 0.000 0.211 14 A C 1.688 179.294 177.584 0.036 0.000 1.158 14 A CA 1.023 53.090 52.037 0.050 0.000 0.761 14 A CB -0.302 18.716 19.000 0.031 0.000 0.801 14 A HN 0.541 nan 8.150 nan 0.000 0.473 15 L N -1.308 119.952 121.223 0.062 0.000 2.769 15 L HA 0.325 4.665 4.340 -0.000 0.000 0.240 15 L C 2.195 179.074 176.870 0.015 0.000 1.163 15 L CA 0.781 55.572 54.840 -0.081 0.000 0.962 15 L CB 0.037 41.883 42.059 -0.354 0.000 1.258 15 L HN 0.301 nan 8.230 nan 0.000 0.513 16 A N 0.094 123.035 122.820 0.201 0.000 2.139 16 A HA -0.248 4.072 4.320 -0.000 0.000 0.221 16 A C 1.985 179.679 177.584 0.183 0.000 1.159 16 A CA 1.915 54.104 52.037 0.253 0.000 0.662 16 A CB -0.481 18.628 19.000 0.182 0.000 0.796 16 A HN 0.623 nan 8.150 nan 0.000 0.463 17 D N 0.313 120.756 120.400 0.073 0.000 2.077 17 D HA -0.199 4.441 4.640 -0.000 0.000 0.196 17 D C 1.588 177.870 176.300 -0.029 0.000 0.986 17 D CA 1.579 55.586 54.000 0.012 0.000 0.829 17 D CB -0.646 40.141 40.800 -0.023 0.000 0.983 17 D HN 0.491 nan 8.370 nan 0.000 0.453 18 K N -0.128 120.205 120.400 -0.111 0.000 2.097 18 K HA -0.117 4.203 4.320 -0.000 0.000 0.205 18 K C 2.463 178.986 176.600 -0.129 0.000 1.050 18 K CA 0.947 57.124 56.287 -0.183 0.000 0.938 18 K CB -0.404 31.910 32.500 -0.310 0.000 0.718 18 K HN 0.333 nan 8.250 nan 0.000 0.442 19 Y N -1.177 119.158 120.300 0.059 0.000 2.314 19 Y HA -0.163 4.387 4.550 -0.000 0.000 0.293 19 Y C 1.890 177.899 175.900 0.182 0.000 1.129 19 Y CA 0.696 58.851 58.100 0.092 0.000 1.201 19 Y CB 0.120 38.628 38.460 0.080 0.000 0.999 19 Y HN 0.067 nan 8.280 nan 0.000 0.541 20 F N -2.073 117.948 119.950 0.117 0.000 1.772 20 F HA 0.357 4.884 4.527 0.000 0.000 0.237 20 F C 1.725 177.541 175.800 0.026 0.000 1.224 20 F CA 0.514 58.551 58.000 0.062 0.000 1.315 20 F CB -0.647 38.391 39.000 0.063 0.000 1.872 20 F HN -0.336 nan 8.300 nan 0.000 0.307 21 A N 0.236 122.978 122.820 -0.130 0.000 2.208 21 A HA 0.144 4.464 4.320 -0.000 0.000 0.209 21 A C 1.622 179.068 177.584 -0.229 0.000 1.161 21 A CA 1.054 52.916 52.037 -0.292 0.000 0.782 21 A CB -0.485 18.543 19.000 0.046 0.000 0.816 21 A HN 0.470 nan 8.150 nan 0.000 0.477 22 K N -1.430 118.870 120.400 -0.166 0.000 2.399 22 K HA 0.181 4.501 4.320 -0.000 0.000 0.196 22 K C 1.915 178.426 176.600 -0.148 0.000 1.117 22 K CA -0.115 56.086 56.287 -0.143 0.000 0.965 22 K CB 0.228 32.674 32.500 -0.090 0.000 0.983 22 K HN 0.255 nan 8.250 nan 0.000 0.531 23 R N 0.911 121.325 120.500 -0.143 0.000 2.241 23 R HA -0.029 4.311 4.340 -0.000 0.000 0.224 23 R C 1.772 177.976 176.300 -0.161 0.000 1.101 23 R CA 1.053 57.082 56.100 -0.117 0.000 0.995 23 R CB -0.002 30.264 30.300 -0.056 0.000 0.870 23 R HN 0.139 nan 8.270 nan 0.000 0.463 24 A N 0.384 123.033 122.820 -0.286 0.000 2.067 24 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 24 A C 1.306 178.759 177.584 -0.217 0.000 1.156 24 A CA 0.568 52.407 52.037 -0.329 0.000 0.683 24 A CB 0.066 18.646 19.000 -0.701 0.000 0.808 24 A HN 0.178 nan 8.150 nan 0.000 0.455 25 E N -0.864 119.226 120.200 -0.182 0.000 2.520 25 E HA -0.010 4.340 4.350 -0.000 0.000 0.201 25 E C 0.875 177.409 176.600 -0.110 0.000 1.122 25 E CA 0.422 56.741 56.400 -0.135 0.000 0.896 25 E CB 0.122 29.753 29.700 -0.115 0.000 0.891 25 E HN 0.592 nan 8.360 nan 0.000 0.533 26 L N -0.252 120.901 121.223 -0.117 0.000 2.865 26 L HA 0.050 4.390 4.340 -0.000 0.000 0.167 26 L C 1.982 178.761 176.870 -0.150 0.000 1.135 26 L CA 0.432 55.203 54.840 -0.115 0.000 0.895 26 L CB -0.157 41.845 42.059 -0.094 0.000 1.643 26 L HN -0.165 nan 8.230 nan 0.000 0.518 27 K N 0.601 120.909 120.400 -0.154 0.000 2.211 27 K HA -0.087 4.233 4.320 -0.000 0.000 0.204 27 K C 1.361 177.856 176.600 -0.176 0.000 1.047 27 K CA 1.699 57.874 56.287 -0.187 0.000 0.935 27 K CB -0.442 31.976 32.500 -0.137 0.000 0.728 27 K HN 0.317 nan 8.250 nan 0.000 0.452 28 A N 1.217 123.959 122.820 -0.130 0.000 2.167 28 A HA 0.118 4.438 4.320 -0.000 0.000 0.214 28 A C 1.922 179.458 177.584 -0.079 0.000 1.151 28 A CA 0.333 52.323 52.037 -0.079 0.000 0.735 28 A CB -0.393 18.563 19.000 -0.073 0.000 0.802 28 A HN 0.328 nan 8.150 nan 0.000 0.467 29 I N 0.545 121.045 120.570 -0.117 0.000 2.141 29 I HA -0.211 3.959 4.170 -0.000 0.000 0.236 29 I C 2.501 178.558 176.117 -0.101 0.000 1.071 29 I CA 1.537 62.781 61.300 -0.092 0.000 1.345 29 I CB -0.600 37.344 38.000 -0.093 0.000 1.066 29 I HN 0.483 nan 8.210 nan 0.000 0.406 30 I N -0.883 119.554 120.570 -0.221 0.000 2.236 30 I HA -0.326 3.844 4.170 -0.000 0.000 0.249 30 I C 2.579 178.626 176.117 -0.117 0.000 1.102 30 I CA 2.097 63.203 61.300 -0.324 0.000 1.365 30 I CB -0.784 36.555 38.000 -1.103 0.000 1.051 30 I HN 0.167 nan 8.210 nan 0.000 0.420 31 S N 0.299 115.926 115.700 -0.122 0.000 2.515 31 S HA -0.104 4.366 4.470 -0.000 0.000 0.231 31 S C 0.932 175.558 174.600 0.043 0.000 0.987 31 S CA 0.257 58.447 58.200 -0.015 0.000 0.936 31 S CB -0.814 62.367 63.200 -0.032 0.000 0.766 31 S HN 0.568 nan 8.310 nan 0.000 0.528 32 D N 0.660 121.084 120.400 0.040 0.000 2.360 32 D HA 0.046 4.686 4.640 -0.000 0.000 0.242 32 D C 1.843 178.181 176.300 0.064 0.000 1.184 32 D CA 0.463 54.494 54.000 0.051 0.000 0.930 32 D CB 1.631 42.455 40.800 0.039 0.000 1.161 32 D HN 0.123 nan 8.370 nan 0.000 0.447 33 V N 0.760 120.707 119.914 0.054 0.000 2.407 33 V HA -0.161 3.959 4.120 -0.000 0.000 0.248 33 V C 0.865 176.990 176.094 0.053 0.000 1.055 33 V CA 1.033 63.363 62.300 0.051 0.000 1.049 33 V CB -0.981 30.865 31.823 0.038 0.000 0.662 33 V HN 0.403 nan 8.190 nan 0.000 0.455 40 R N -1.812 118.795 120.500 0.178 0.000 3.922 40 R HA -0.137 4.203 4.340 -0.000 0.000 0.447 40 R C -0.646 175.790 176.300 0.226 0.000 1.035 40 R CA 0.905 57.100 56.100 0.158 0.000 1.289 40 R CB -2.611 27.744 30.300 0.092 0.000 1.906 40 R HN 0.648 nan 8.270 nan 0.000 0.540 41 W N 2.776 124.083 121.300 0.012 0.000 2.771 41 W HA 0.071 4.731 4.660 -0.000 0.000 0.407 41 W C 1.650 178.177 176.519 0.014 0.000 1.221 41 W CA 0.455 57.807 57.345 0.012 0.000 1.539 41 W CB -0.747 28.721 29.460 0.013 0.000 1.647 41 W HN 0.195 nan 8.180 nan 0.000 0.469 42 N N 2.410 121.227 118.700 0.196 0.000 2.289 42 N HA -0.186 4.554 4.740 -0.000 0.000 0.184 42 N C 1.950 177.529 175.510 0.115 0.000 1.016 42 N CA 1.593 54.715 53.050 0.119 0.000 0.872 42 N CB 0.115 38.645 38.487 0.072 0.000 0.973 42 N HN 0.329 nan 8.380 nan 0.000 0.433 43 A N -0.583 122.326 122.820 0.149 0.000 2.067 43 A HA -0.009 4.311 4.320 -0.000 0.000 0.219 43 A C 2.074 179.719 177.584 0.101 0.000 1.158 43 A CA 1.134 53.245 52.037 0.123 0.000 0.661 43 A CB -0.247 18.847 19.000 0.157 0.000 0.801 43 A HN 0.216 nan 8.150 nan 0.000 0.452 44 V N -0.843 119.132 119.914 0.103 0.000 2.484 44 V HA -0.038 4.082 4.120 -0.000 0.000 0.236 44 V C 2.276 178.395 176.094 0.041 0.000 1.062 44 V CA 0.909 63.243 62.300 0.057 0.000 1.081 44 V CB -0.752 31.079 31.823 0.013 0.000 0.751 44 V HN 0.568 nan 8.190 nan 0.000 0.484 45 L N 1.294 122.545 121.223 0.046 0.000 2.010 45 L HA -0.327 4.013 4.340 -0.000 0.000 0.219 45 L C 2.776 179.669 176.870 0.040 0.000 1.077 45 L CA 2.833 57.701 54.840 0.047 0.000 0.773 45 L CB -0.516 41.572 42.059 0.048 0.000 0.892 45 L HN 0.533 nan 8.230 nan 0.000 0.436 46 K N -0.381 120.040 120.400 0.035 0.000 2.362 46 K HA -0.194 4.126 4.320 -0.000 0.000 0.202 46 K C 1.469 178.084 176.600 0.026 0.000 1.045 46 K CA 1.638 57.941 56.287 0.027 0.000 0.936 46 K CB -0.311 32.206 32.500 0.028 0.000 0.747 46 K HN 0.469 nan 8.250 nan 0.000 0.467 47 L N 0.098 121.340 121.223 0.031 0.000 2.693 47 L HA 0.136 4.476 4.340 -0.000 0.000 0.235 47 L C 1.778 178.669 176.870 0.035 0.000 1.127 47 L CA -0.074 54.784 54.840 0.030 0.000 0.914 47 L CB 0.189 42.266 42.059 0.030 0.000 1.193 47 L HN 0.127 nan 8.230 nan 0.000 0.502 48 Q N -0.129 119.699 119.800 0.046 0.000 2.302 48 Q HA -0.076 4.264 4.340 -0.000 0.000 0.202 48 Q C 2.018 178.053 176.000 0.059 0.000 0.936 48 Q CA 1.509 57.353 55.803 0.069 0.000 0.886 48 Q CB 0.101 28.902 28.738 0.105 0.000 0.986 48 Q HN 0.456 nan 8.270 nan 0.000 0.487 49 T N -1.275 113.296 114.554 0.029 0.000 3.219 49 T HA -0.061 4.289 4.350 -0.000 0.000 0.264 49 T C 1.357 176.049 174.700 -0.013 0.000 1.178 49 T CA 0.381 62.479 62.100 -0.004 0.000 1.057 49 T CB -0.079 68.780 68.868 -0.014 0.000 0.919 49 T HN 0.073 nan 8.240 nan 0.000 0.545 50 L N 1.722 122.945 121.223 0.000 0.000 2.418 50 L HA 0.217 4.557 4.340 -0.000 0.000 0.218 50 L C -0.083 176.770 176.870 -0.027 0.000 1.125 50 L CA 0.385 55.221 54.840 -0.008 0.000 0.835 50 L CB -0.582 41.480 42.059 0.005 0.000 0.953 50 L HN 0.267 nan 8.230 nan 0.000 0.454 51 P HA -0.118 nan 4.420 nan 0.000 0.224 51 P C 0.984 178.204 177.300 -0.134 0.000 1.157 51 P CA 0.382 63.424 63.100 -0.097 0.000 0.799 51 P CB 0.158 31.779 31.700 -0.133 0.000 0.809 52 R N 0.230 120.664 120.500 -0.109 0.000 1.706 52 R HA -0.294 4.046 4.340 -0.000 0.000 0.091 52 R C 1.309 177.545 176.300 -0.107 0.000 0.932 52 R CA 2.524 58.569 56.100 -0.092 0.000 1.944 52 R CB -2.209 28.052 30.300 -0.066 0.000 0.506 52 R HN 0.291 nan 8.270 nan 0.000 0.707 53 D N -0.103 120.220 120.400 -0.129 0.000 2.120 53 D HA 0.036 4.676 4.640 -0.000 0.000 0.202 53 D C 1.902 178.103 176.300 -0.164 0.000 0.972 53 D CA 2.532 56.455 54.000 -0.128 0.000 0.837 53 D CB 0.001 40.729 40.800 -0.121 0.000 0.989 53 D HN 0.571 nan 8.370 nan 0.000 0.469 54 S N -0.911 114.622 115.700 -0.277 0.000 2.371 54 S HA -0.038 4.432 4.470 -0.000 0.000 0.221 54 S C 1.190 175.678 174.600 -0.186 0.000 1.036 54 S CA 0.527 58.534 58.200 -0.322 0.000 0.965 54 S CB -0.677 62.010 63.200 -0.856 0.000 0.845 54 S HN 0.141 nan 8.310 nan 0.000 0.475 55 S N 4.179 119.769 115.700 -0.183 0.000 3.641 55 S HA -0.072 4.398 4.470 -0.000 0.000 0.153 55 S C -1.996 172.533 174.600 -0.119 0.000 0.390 55 S CA 0.000 58.120 58.200 -0.134 0.000 1.397 55 S CB -0.848 62.273 63.200 -0.132 0.000 1.210 55 S HN 0.576 nan 8.310 nan 0.000 0.278 56 P HA 0.306 nan 4.420 nan 0.000 0.278 56 P C -0.803 176.409 177.300 -0.146 0.000 1.258 56 P CA -0.667 62.398 63.100 -0.058 0.000 0.811 56 P CB 0.912 32.650 31.700 0.063 0.000 1.063 57 S N 1.403 117.058 115.700 -0.075 0.000 2.411 57 S HA 0.292 4.762 4.470 -0.000 0.000 0.304 57 S C 0.443 175.029 174.600 -0.023 0.000 1.098 57 S CA -0.535 57.656 58.200 -0.015 0.000 1.068 57 S CB -0.467 62.737 63.200 0.007 0.000 1.032 57 S HN 0.434 nan 8.310 nan 0.000 0.511 58 R N 2.164 122.652 120.500 -0.019 0.000 2.514 58 R HA 0.610 4.950 4.340 -0.000 0.000 0.296 58 R C -1.651 174.644 176.300 -0.009 0.000 1.012 58 R CA -0.880 55.208 56.100 -0.020 0.000 0.897 58 R CB 1.021 31.298 30.300 -0.038 0.000 1.184 58 R HN 0.345 nan 8.270 nan 0.000 0.440 59 Q N 2.901 122.698 119.800 -0.004 0.000 2.275 59 Q HA 0.256 4.596 4.340 -0.000 0.000 0.258 59 Q C -0.237 175.755 176.000 -0.013 0.000 0.960 59 Q CA -0.654 55.147 55.803 -0.005 0.000 0.801 59 Q CB 1.876 30.618 28.738 0.006 0.000 1.302 59 Q HN 0.743 nan 8.270 nan 0.000 0.433 60 R N 2.904 123.390 120.500 -0.023 0.000 2.193 60 R HA 0.114 4.454 4.340 -0.000 0.000 0.229 60 R C -0.207 176.060 176.300 -0.055 0.000 1.110 60 R CA 1.438 57.519 56.100 -0.032 0.000 0.988 60 R CB -0.228 30.051 30.300 -0.035 0.000 0.871 60 R HN 0.932 nan 8.270 nan 0.000 0.458 61 N N -0.956 117.702 118.700 -0.069 0.000 6.259 61 N HA -0.266 4.474 4.740 -0.000 0.000 0.399 61 N C -1.020 174.378 175.510 -0.187 0.000 1.019 61 N CA 1.105 54.079 53.050 -0.126 0.000 2.057 61 N CB -0.307 38.099 38.487 -0.134 0.000 0.704 61 N HN 0.315 nan 8.380 nan 0.000 0.552 62 R N 1.280 121.615 120.500 -0.274 0.000 2.850 62 R HA 0.309 4.649 4.340 -0.000 0.000 0.266 62 R C 0.952 177.038 176.300 -0.357 0.000 1.782 62 R CA -0.389 55.569 56.100 -0.236 0.000 1.310 62 R CB -0.501 29.726 30.300 -0.121 0.000 1.337 62 R HN 0.763 nan 8.270 nan 0.000 0.546 63 C N 2.003 121.018 119.300 -0.475 0.000 2.511 63 C HA 0.148 4.608 4.460 -0.000 0.000 0.277 63 C C 1.864 176.821 174.990 -0.056 0.000 1.451 63 C CA 0.152 58.877 59.018 -0.489 0.000 1.735 63 C CB -1.187 26.290 27.740 -0.439 0.000 1.704 63 C HN 1.135 nan 8.230 nan 0.000 0.571 64 R N 1.638 122.106 120.500 -0.053 0.000 1.249 64 R HA -0.487 3.853 4.340 -0.000 0.000 0.032 64 R C 1.757 178.076 176.300 0.032 0.000 0.960 64 R CA 3.041 59.141 56.100 -0.000 0.000 1.296 64 R CB -1.786 28.518 30.300 0.007 0.000 0.453 64 R HN 0.795 nan 8.270 nan 0.000 0.505 65 Q N 0.524 120.364 119.800 0.066 0.000 2.561 65 Q HA 0.026 4.366 4.340 -0.000 0.000 0.217 65 Q C -0.416 175.627 176.000 0.071 0.000 0.980 65 Q CA 1.509 57.355 55.803 0.070 0.000 0.927 65 Q CB 0.209 28.997 28.738 0.084 0.000 0.980 65 Q HN 0.369 nan 8.270 nan 0.000 0.525 66 T N -0.244 114.354 114.554 0.074 0.000 2.881 66 T HA 0.429 4.779 4.350 -0.000 0.000 0.290 66 T C 0.691 175.416 174.700 0.041 0.000 1.000 66 T CA -0.361 61.778 62.100 0.066 0.000 0.978 66 T CB 1.699 70.626 68.868 0.098 0.000 0.997 66 T HN 0.254 nan 8.240 nan 0.000 0.443 67 G N 2.327 111.147 108.800 0.033 0.000 2.625 67 G HA2 0.017 3.977 3.960 -0.000 0.000 0.214 67 G HA3 0.017 3.977 3.960 -0.000 0.000 0.214 67 G C 0.560 175.468 174.900 0.013 0.000 1.132 67 G CA 0.288 45.399 45.100 0.019 0.000 0.782 67 G HN 0.711 nan 8.290 nan 0.000 0.538 68 R N -1.074 119.440 120.500 0.023 0.000 2.710 68 R HA 0.369 4.709 4.340 -0.000 0.000 0.270 68 R C -3.275 173.048 176.300 0.038 0.000 1.021 68 R CA -1.848 54.264 56.100 0.020 0.000 0.889 68 R CB 0.962 31.278 30.300 0.027 0.000 1.243 68 R HN -0.146 nan 8.270 nan 0.000 0.464 69 P HA 0.155 nan 4.420 nan 0.000 0.225 69 P C -0.700 176.645 177.300 0.075 0.000 1.830 69 P CA -0.152 62.972 63.100 0.040 0.000 1.051 69 P CB -0.545 31.153 31.700 -0.004 0.000 1.929 70 H N 2.230 121.332 119.070 0.053 0.000 3.775 70 H HA 0.312 4.868 4.556 -0.000 0.000 0.200 70 H C 1.287 176.665 175.328 0.084 0.000 1.655 70 H CA 0.567 56.650 56.048 0.058 0.000 1.359 70 H CB -0.828 28.962 29.762 0.047 0.000 1.643 70 H HN 0.580 nan 8.280 nan 0.000 0.706 71 G N 1.203 110.138 108.800 0.225 0.000 2.894 71 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.247 71 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.247 71 G C -0.758 174.334 174.900 0.319 0.000 1.442 71 G CA -0.035 45.200 45.100 0.224 0.000 0.897 71 G HN 0.514 nan 8.290 nan 0.000 0.550 72 F N -0.165 119.833 119.950 0.079 0.000 2.991 72 F HA 0.424 4.951 4.527 -0.000 0.000 0.355 72 F C 0.385 176.233 175.800 0.080 0.000 1.262 72 F CA -1.107 56.937 58.000 0.074 0.000 1.127 72 F CB 0.867 39.901 39.000 0.057 0.000 1.447 72 F HN 0.502 nan 8.300 nan 0.000 0.584 73 L N 7.392 128.479 121.223 -0.228 0.000 2.574 73 L HA 0.164 4.504 4.340 -0.000 0.000 0.281 73 L C 1.400 178.048 176.870 -0.369 0.000 1.212 73 L CA 0.180 54.916 54.840 -0.173 0.000 1.082 73 L CB -0.206 41.898 42.059 0.075 0.000 1.362 73 L HN 0.730 nan 8.230 nan 0.000 0.451 74 R N 1.563 121.907 120.500 -0.260 0.000 2.159 74 R HA -0.179 4.161 4.340 -0.000 0.000 0.237 74 R C 2.004 178.160 176.300 -0.241 0.000 1.131 74 R CA 1.031 57.008 56.100 -0.205 0.000 0.982 74 R CB -0.067 30.206 30.300 -0.044 0.000 0.868 74 R HN 0.484 nan 8.270 nan 0.000 0.453 75 K N -0.183 120.003 120.400 -0.356 0.000 2.360 75 K HA -0.111 4.209 4.320 -0.000 0.000 0.201 75 K C 0.611 176.800 176.600 -0.684 0.000 1.046 75 K CA 1.208 57.120 56.287 -0.625 0.000 0.945 75 K CB 0.235 32.143 32.500 -0.988 0.000 0.750 75 K HN 0.169 nan 8.250 nan 0.000 0.464 76 F N -2.241 117.607 119.950 -0.171 0.000 2.925 76 F HA 0.231 4.758 4.527 -0.000 0.000 0.359 76 F C 0.985 176.662 175.800 -0.205 0.000 1.038 76 F CA -0.081 57.825 58.000 -0.156 0.000 1.130 76 F CB 1.529 40.445 39.000 -0.141 0.000 1.093 76 F HN 0.060 nan 8.300 nan 0.000 0.561 77 G N 2.192 110.852 108.800 -0.233 0.000 2.176 77 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.252 77 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.252 77 G C -0.445 174.401 174.900 -0.090 0.000 1.024 77 G CA 0.514 45.488 45.100 -0.210 0.000 0.755 77 G HN 0.379 nan 8.290 nan 0.000 0.507 78 L N -2.640 118.387 121.223 -0.327 0.000 2.409 78 L HA 0.974 5.314 4.340 -0.000 0.000 0.255 78 L C 0.366 177.251 176.870 0.026 0.000 1.027 78 L CA -0.768 54.084 54.840 0.019 0.000 0.834 78 L CB 1.103 43.170 42.059 0.014 0.000 1.426 78 L HN 0.655 nan 8.230 nan 0.000 0.411 79 S N -0.224 115.609 115.700 0.223 0.000 2.614 79 S HA 0.360 4.830 4.470 -0.000 0.000 0.265 79 S C 0.905 175.570 174.600 0.107 0.000 1.303 79 S CA 0.039 58.387 58.200 0.246 0.000 1.000 79 S CB 0.879 64.219 63.200 0.233 0.000 0.935 79 S HN 0.911 nan 8.310 nan 0.000 0.551 80 R N 0.276 120.850 120.500 0.123 0.000 2.189 80 R HA 0.015 4.355 4.340 -0.000 0.000 0.223 80 R C 1.787 178.085 176.300 -0.003 0.000 1.092 80 R CA 1.617 57.763 56.100 0.076 0.000 0.989 80 R CB -0.610 29.771 30.300 0.135 0.000 0.876 80 R HN 0.903 nan 8.270 nan 0.000 0.457 81 I N -2.943 117.590 120.570 -0.061 0.000 3.603 81 I HA 0.173 4.343 4.170 -0.000 0.000 0.297 81 I C 1.577 177.647 176.117 -0.077 0.000 1.269 81 I CA 0.413 61.629 61.300 -0.141 0.000 1.361 81 I CB 0.194 38.011 38.000 -0.304 0.000 1.063 81 I HN -0.144 nan 8.210 nan 0.000 0.448 82 K N 1.438 121.812 120.400 -0.043 0.000 2.400 82 K HA 0.152 4.472 4.320 -0.000 0.000 0.194 82 K C 1.680 178.244 176.600 -0.060 0.000 1.033 82 K CA 0.590 56.857 56.287 -0.034 0.000 1.021 82 K CB -0.170 32.331 32.500 0.002 0.000 0.808 82 K HN 0.249 nan 8.250 nan 0.000 0.505 83 V N 0.909 120.772 119.914 -0.084 0.000 2.317 83 V HA -0.323 3.797 4.120 -0.000 0.000 0.251 83 V C 2.330 178.363 176.094 -0.101 0.000 1.065 83 V CA 2.209 64.434 62.300 -0.126 0.000 1.049 83 V CB -0.612 31.131 31.823 -0.134 0.000 0.651 83 V HN 0.326 nan 8.190 nan 0.000 0.450 84 R N 1.238 121.697 120.500 -0.068 0.000 2.127 84 R HA -0.202 4.138 4.340 -0.000 0.000 0.238 84 R C 2.276 178.544 176.300 -0.053 0.000 1.134 84 R CA 1.974 58.040 56.100 -0.056 0.000 0.975 84 R CB -0.736 29.541 30.300 -0.038 0.000 0.865 84 R HN 0.820 nan 8.270 nan 0.000 0.447 85 E N -0.675 119.496 120.200 -0.048 0.000 2.209 85 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 85 E C 1.597 178.168 176.600 -0.049 0.000 0.993 85 E CA 1.340 57.716 56.400 -0.041 0.000 0.819 85 E CB -0.359 29.323 29.700 -0.030 0.000 0.745 85 E HN 0.350 nan 8.360 nan 0.000 0.477 86 A N 1.437 124.215 122.820 -0.071 0.000 2.121 86 A HA 0.111 4.431 4.320 -0.000 0.000 0.218 86 A C 2.375 179.916 177.584 -0.070 0.000 1.154 86 A CA 1.243 53.233 52.037 -0.079 0.000 0.679 86 A CB -0.487 18.437 19.000 -0.127 0.000 0.795 86 A HN 0.432 nan 8.150 nan 0.000 0.458 87 A N -0.960 121.820 122.820 -0.067 0.000 2.168 87 A HA 0.175 4.495 4.320 -0.000 0.000 0.215 87 A C 1.699 179.258 177.584 -0.042 0.000 1.152 87 A CA 1.164 53.167 52.037 -0.056 0.000 0.716 87 A CB -0.362 18.604 19.000 -0.056 0.000 0.794 87 A HN 0.510 nan 8.150 nan 0.000 0.465 88 M N -1.269 118.309 119.600 -0.037 0.000 2.502 88 M HA 0.224 4.704 4.480 -0.000 0.000 0.351 88 M C 0.794 177.080 176.300 -0.023 0.000 1.118 88 M CA 0.192 55.476 55.300 -0.028 0.000 0.952 88 M CB 0.520 33.105 32.600 -0.025 0.000 1.424 88 M HN 0.600 nan 8.290 nan 0.000 0.529 89 R N -1.562 118.923 120.500 -0.026 0.000 2.283 89 R HA 0.191 4.531 4.340 -0.000 0.000 0.138 89 R C 0.607 176.895 176.300 -0.021 0.000 0.575 89 R CA 0.486 56.575 56.100 -0.020 0.000 0.876 89 R CB -0.501 29.790 30.300 -0.015 0.000 1.284 89 R HN 0.228 nan 8.270 nan 0.000 0.489 90 G N 1.379 110.162 108.800 -0.029 0.000 2.148 90 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.254 90 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.254 90 G C 0.602 175.486 174.900 -0.026 0.000 0.981 90 G CA 0.538 45.621 45.100 -0.028 0.000 0.670 90 G HN 0.407 nan 8.290 nan 0.000 0.528 91 E N -0.588 119.594 120.200 -0.031 0.000 2.338 91 E HA 0.004 4.354 4.350 -0.000 0.000 0.197 91 E C 1.094 177.674 176.600 -0.034 0.000 1.007 91 E CA 0.656 57.043 56.400 -0.023 0.000 0.849 91 E CB 0.158 29.843 29.700 -0.024 0.000 0.774 91 E HN 0.685 nan 8.360 nan 0.000 0.506 92 I N 1.827 122.350 120.570 -0.080 0.000 2.412 92 I HA 0.116 4.286 4.170 -0.000 0.000 0.279 92 I C -1.954 174.141 176.117 -0.037 0.000 1.063 92 I CA -1.793 59.454 61.300 -0.087 0.000 1.193 92 I CB 1.475 39.302 38.000 -0.288 0.000 1.370 92 I HN -0.265 nan 8.210 nan 0.000 0.479 93 P HA -0.075 nan 4.420 nan 0.000 0.234 93 P C 1.287 178.587 177.300 0.000 0.000 1.162 93 P CA 0.633 63.736 63.100 0.005 0.000 0.759 93 P CB 0.291 32.003 31.700 0.020 0.000 0.813 94 G N -1.459 107.343 108.800 0.003 0.000 3.192 94 G HA2 0.076 4.036 3.960 -0.000 0.000 0.239 94 G HA3 0.076 4.036 3.960 -0.000 0.000 0.239 94 G C 0.047 174.923 174.900 -0.040 0.000 1.084 94 G CA -0.125 44.970 45.100 -0.009 0.000 0.784 94 G HN 0.169 nan 8.290 nan 0.000 0.540 95 L N 1.716 122.902 121.223 -0.062 0.000 2.704 95 L HA 0.395 4.735 4.340 -0.000 0.000 0.279 95 L C 0.359 177.178 176.870 -0.086 0.000 1.147 95 L CA 0.529 55.313 54.840 -0.092 0.000 0.994 95 L CB -0.221 41.769 42.059 -0.116 0.000 1.332 95 L HN 0.007 nan 8.230 nan 0.000 0.471 96 K N 2.065 122.405 120.400 -0.100 0.000 2.318 96 K HA 0.361 4.681 4.320 -0.000 0.000 0.265 96 K C -0.851 175.666 176.600 -0.140 0.000 1.055 96 K CA -1.300 54.927 56.287 -0.099 0.000 0.896 96 K CB 1.279 33.731 32.500 -0.080 0.000 1.479 96 K HN 0.136 nan 8.250 nan 0.000 0.449 97 K N 1.393 121.712 120.400 -0.134 0.000 2.511 97 K HA -0.009 4.311 4.320 -0.000 0.000 0.277 97 K C -0.810 175.635 176.600 -0.258 0.000 1.025 97 K CA 0.614 56.800 56.287 -0.169 0.000 1.112 97 K CB 0.012 32.438 32.500 -0.123 0.000 0.859 97 K HN 0.578 nan 8.250 nan 0.000 0.485 98 A N 3.652 126.232 122.820 -0.401 0.000 2.520 98 A HA 0.083 4.403 4.320 -0.000 0.000 0.235 98 A C 1.273 178.515 177.584 -0.571 0.000 1.065 98 A CA 0.567 52.168 52.037 -0.727 0.000 0.764 98 A CB -0.066 18.141 19.000 -1.322 0.000 1.002 98 A HN 0.998 nan 8.150 nan 0.000 0.502 99 S N 0.724 116.102 115.700 -0.536 0.000 2.474 99 S HA -0.027 4.443 4.470 -0.000 0.000 0.235 99 S C 0.531 175.134 174.600 0.004 0.000 0.997 99 S CA 0.808 58.903 58.200 -0.176 0.000 0.949 99 S CB -0.624 62.557 63.200 -0.031 0.000 0.766 99 S HN 0.844 nan 8.310 nan 0.000 0.517 100 W N 0.000 121.300 121.300 -0.001 0.000 2.388 100 W HA 0.000 4.660 4.660 0.000 0.000 0.303 100 W CA 0.000 57.344 57.345 -0.001 0.000 1.226 100 W CB 0.000 29.459 29.460 -0.001 0.000 1.126 100 W HN 0.000 nan 8.180 nan 0.000 0.535