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 2hzt_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLVEATLEVI GGKWKXVILX HLTHGKKRTS ELKRLXPNIT QKXLTQQLRE DATA SEQUENCE LEADGVINRI VYNQVPPKVE YELSEYGRSL EGILDXLXAW GANHINR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.594 174.600 -0.009 0.000 1.055 2 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 2 S CB 0.000 63.191 63.200 -0.014 0.000 0.593 3 L N 1.308 122.525 121.223 -0.010 0.000 2.027 3 L HA -0.054 4.284 4.340 -0.003 0.000 0.206 3 L C 2.887 179.749 176.870 -0.013 0.000 1.074 3 L CA 1.721 56.557 54.840 -0.008 0.000 0.745 3 L CB -1.092 40.962 42.059 -0.008 0.000 0.898 3 L HN 0.789 nan 8.230 nan 0.000 0.433 4 V N -2.239 117.663 119.914 -0.021 0.000 2.332 4 V HA -0.253 3.865 4.120 -0.003 0.000 0.248 4 V C 2.093 178.170 176.094 -0.028 0.000 1.055 4 V CA 1.767 64.048 62.300 -0.031 0.000 1.038 4 V CB -0.883 30.916 31.823 -0.040 0.000 0.651 4 V HN 0.435 nan 8.190 nan 0.000 0.450 5 E N 1.232 121.418 120.200 -0.023 0.000 2.085 5 E HA -0.139 4.209 4.350 -0.003 0.000 0.194 5 E C 2.425 179.017 176.600 -0.013 0.000 0.994 5 E CA 1.455 57.843 56.400 -0.020 0.000 0.801 5 E CB -0.488 29.202 29.700 -0.017 0.000 0.743 5 E HN 0.723 nan 8.360 nan 0.000 0.453 6 A N 0.801 123.617 122.820 -0.007 0.000 1.883 6 A HA -0.225 4.093 4.320 -0.003 0.000 0.217 6 A C 2.396 179.982 177.584 0.004 0.000 1.186 6 A CA 2.102 54.140 52.037 0.003 0.000 0.624 6 A CB -0.995 18.011 19.000 0.010 0.000 0.822 6 A HN 0.202 nan 8.150 nan 0.000 0.444 7 T N 0.507 115.059 114.554 -0.005 0.000 2.746 7 T HA -0.070 4.278 4.350 -0.003 0.000 0.267 7 T C 1.751 176.438 174.700 -0.022 0.000 1.039 7 T CA 1.447 63.539 62.100 -0.013 0.000 1.142 7 T CB -0.382 68.470 68.868 -0.026 0.000 0.866 7 T HN 0.375 nan 8.240 nan 0.000 0.444 8 L N 0.830 122.037 121.223 -0.028 0.000 2.201 8 L HA -0.041 4.297 4.340 -0.003 0.000 0.212 8 L C 2.763 179.620 176.870 -0.022 0.000 1.105 8 L CA 0.885 55.705 54.840 -0.033 0.000 0.775 8 L CB -0.511 41.523 42.059 -0.040 0.000 0.913 8 L HN 0.179 nan 8.230 nan 0.000 0.440 9 E N 0.013 120.206 120.200 -0.012 0.000 2.153 9 E HA -0.145 4.203 4.350 -0.003 0.000 0.194 9 E C 2.281 178.882 176.600 0.003 0.000 0.988 9 E CA 1.098 57.496 56.400 -0.003 0.000 0.811 9 E CB 0.001 29.704 29.700 0.004 0.000 0.746 9 E HN 0.354 nan 8.360 nan 0.000 0.466 10 V N 1.152 121.068 119.914 0.004 0.000 2.599 10 V HA -0.091 4.027 4.120 -0.003 0.000 0.245 10 V C 2.238 178.328 176.094 -0.006 0.000 1.046 10 V CA 1.427 63.732 62.300 0.008 0.000 1.065 10 V CB -0.252 31.581 31.823 0.017 0.000 0.703 10 V HN 0.295 nan 8.190 nan 0.000 0.464 11 I N -2.573 117.985 120.570 -0.021 0.000 4.154 11 I HA 0.456 4.625 4.170 -0.003 0.000 0.334 11 I C 1.817 177.912 176.117 -0.037 0.000 1.371 11 I CA 0.765 62.047 61.300 -0.030 0.000 1.110 11 I CB -0.014 37.959 38.000 -0.045 0.000 1.085 11 I HN 0.084 nan 8.210 nan 0.000 0.398 12 G N 1.482 110.260 108.800 -0.038 0.000 2.551 12 G HA2 0.152 4.110 3.960 -0.003 0.000 0.216 12 G HA3 0.152 4.110 3.960 -0.003 0.000 0.216 12 G C 0.993 175.862 174.900 -0.052 0.000 1.137 12 G CA 0.375 45.445 45.100 -0.051 0.000 0.798 12 G HN 0.507 nan 8.290 nan 0.000 0.536 13 G N 0.214 108.996 108.800 -0.030 0.000 2.484 13 G HA2 0.314 4.272 3.960 -0.003 0.000 0.235 13 G HA3 0.314 4.272 3.960 -0.003 0.000 0.235 13 G C 0.030 174.906 174.900 -0.041 0.000 1.282 13 G CA -0.351 44.737 45.100 -0.020 0.000 0.857 13 G HN 0.265 nan 8.290 nan 0.000 0.571 14 K N 1.078 121.434 120.400 -0.074 0.000 2.484 14 K HA 0.026 4.344 4.320 -0.003 0.000 0.280 14 K C 0.233 176.784 176.600 -0.082 0.000 1.013 14 K CA 0.170 56.314 56.287 -0.239 0.000 1.029 14 K CB -0.261 32.033 32.500 -0.343 0.000 0.902 14 K HN 0.740 nan 8.250 nan 0.000 0.481 15 W N 0.562 121.851 121.300 -0.017 0.000 1.000 15 W HA -0.362 4.296 4.660 -0.002 0.000 0.227 15 W C 0.591 177.097 176.519 -0.022 0.000 0.947 15 W CA 0.985 58.322 57.345 -0.014 0.000 0.364 15 W CB -1.499 27.954 29.460 -0.011 0.000 1.946 15 W HN 0.483 nan 8.180 nan 0.000 1.229 19 I N 1.053 121.697 120.570 0.124 0.000 2.127 19 I HA -0.182 3.986 4.170 -0.003 0.000 0.241 19 I C 1.402 177.548 176.117 0.049 0.000 1.075 19 I CA 1.634 63.001 61.300 0.112 0.000 1.334 19 I CB -0.126 37.910 38.000 0.060 0.000 1.040 19 I HN 0.216 nan 8.210 nan 0.000 0.405 23 L N 2.218 123.459 121.223 0.031 0.000 2.465 23 L HA -0.045 4.293 4.340 -0.003 0.000 0.224 23 L C 2.270 179.173 176.870 0.055 0.000 1.145 23 L CA 1.726 56.600 54.840 0.056 0.000 0.834 23 L CB -0.376 41.724 42.059 0.067 0.000 0.944 23 L HN 0.313 nan 8.230 nan 0.000 0.451 24 T N -4.977 109.584 114.554 0.012 0.000 3.072 24 T HA -0.154 4.194 4.350 -0.003 0.000 0.266 24 T C 1.429 176.267 174.700 0.231 0.000 1.127 24 T CA 0.867 63.020 62.100 0.088 0.000 1.107 24 T CB -0.436 68.478 68.868 0.077 0.000 0.910 24 T HN 0.492 nan 8.240 nan 0.000 0.513 25 H N 0.648 119.753 119.070 0.058 0.000 2.562 25 H HA 0.475 5.029 4.556 -0.003 0.000 0.267 25 H C 1.305 176.665 175.328 0.053 0.000 0.959 25 H CA -0.327 55.754 56.048 0.056 0.000 1.204 25 H CB 0.426 30.230 29.762 0.070 0.000 1.430 25 H HN 0.630 nan 8.280 nan 0.000 0.545 26 G N 1.059 109.965 108.800 0.178 0.000 2.359 26 G HA2 -0.048 3.910 3.960 -0.003 0.000 0.314 26 G HA3 -0.048 3.910 3.960 -0.003 0.000 0.314 26 G C -1.382 173.585 174.900 0.112 0.000 1.364 26 G CA -1.050 44.123 45.100 0.122 0.000 0.978 26 G HN 0.200 nan 8.290 nan 0.000 0.615 27 K N -0.043 120.417 120.400 0.100 0.000 2.380 27 K HA 0.570 4.888 4.320 -0.003 0.000 0.267 27 K C -0.355 176.306 176.600 0.101 0.000 0.990 27 K CA -0.004 56.348 56.287 0.108 0.000 0.946 27 K CB 0.702 33.266 32.500 0.105 0.000 0.937 27 K HN 0.578 nan 8.250 nan 0.000 0.491 28 K N 1.181 121.654 120.400 0.122 0.000 2.568 28 K HA 0.238 4.556 4.320 -0.003 0.000 0.273 28 K C -1.067 175.623 176.600 0.149 0.000 0.951 28 K CA -1.071 55.276 56.287 0.099 0.000 0.854 28 K CB 2.225 34.771 32.500 0.076 0.000 1.424 28 K HN 0.764 nan 8.250 nan 0.000 0.427 29 R N -0.539 120.018 120.500 0.095 0.000 2.607 29 R HA 0.306 4.644 4.340 -0.003 0.000 0.261 29 R C 0.877 177.260 176.300 0.138 0.000 1.051 29 R CA -0.330 55.848 56.100 0.131 0.000 1.110 29 R CB 0.285 30.604 30.300 0.032 0.000 1.158 29 R HN 0.784 nan 8.270 nan 0.000 0.543 30 T N -1.738 112.921 114.554 0.175 0.000 2.737 30 T HA -0.277 4.071 4.350 -0.003 0.000 0.269 30 T C 2.053 176.751 174.700 -0.003 0.000 1.040 30 T CA 1.864 64.006 62.100 0.070 0.000 1.142 30 T CB -0.635 68.276 68.868 0.072 0.000 0.861 30 T HN 0.732 nan 8.240 nan 0.000 0.456 31 S N 2.188 117.888 115.700 -0.000 0.000 2.370 31 S HA -0.209 4.259 4.470 -0.003 0.000 0.226 31 S C 1.984 176.557 174.600 -0.046 0.000 1.033 31 S CA 1.373 59.556 58.200 -0.028 0.000 1.011 31 S CB -0.671 62.515 63.200 -0.023 0.000 0.852 31 S HN 0.755 nan 8.310 nan 0.000 0.457 32 E N 1.653 121.831 120.200 -0.036 0.000 2.051 32 E HA -0.023 4.325 4.350 -0.003 0.000 0.192 32 E C 2.202 178.743 176.600 -0.100 0.000 0.991 32 E CA 1.340 57.707 56.400 -0.054 0.000 0.799 32 E CB -0.503 29.178 29.700 -0.031 0.000 0.748 32 E HN 0.467 nan 8.360 nan 0.000 0.449 33 L N 1.071 122.237 121.223 -0.096 0.000 2.129 33 L HA -0.217 4.121 4.340 -0.003 0.000 0.212 33 L C 2.468 179.223 176.870 -0.192 0.000 1.087 33 L CA 0.936 55.681 54.840 -0.160 0.000 0.757 33 L CB -0.432 41.558 42.059 -0.115 0.000 0.896 33 L HN 0.067 nan 8.230 nan 0.000 0.434 34 K N -0.014 120.297 120.400 -0.148 0.000 2.057 34 K HA -0.119 4.199 4.320 -0.003 0.000 0.207 34 K C 2.229 178.742 176.600 -0.146 0.000 1.049 34 K CA 1.131 57.326 56.287 -0.154 0.000 0.931 34 K CB -0.194 32.239 32.500 -0.112 0.000 0.714 34 K HN 0.250 nan 8.250 nan 0.000 0.440 35 R N 0.626 121.053 120.500 -0.122 0.000 2.092 35 R HA 0.033 4.371 4.340 -0.003 0.000 0.231 35 R C 1.591 177.817 176.300 -0.125 0.000 1.119 35 R CA 0.504 56.543 56.100 -0.102 0.000 0.970 35 R CB -0.663 29.591 30.300 -0.077 0.000 0.864 35 R HN 0.167 nan 8.270 nan 0.000 0.440 39 N N 0.602 119.229 118.700 -0.121 0.000 2.254 39 N HA 0.198 4.937 4.740 -0.003 0.000 0.190 39 N C 0.569 175.947 175.510 -0.221 0.000 1.107 39 N CA -0.018 52.998 53.050 -0.057 0.000 0.869 39 N CB 1.709 40.305 38.487 0.182 0.000 0.983 39 N HN 0.402 nan 8.380 nan 0.000 0.487 40 I N 2.174 122.388 120.570 -0.593 0.000 2.428 40 I HA 0.049 4.217 4.170 -0.003 0.000 0.289 40 I C 0.511 176.418 176.117 -0.349 0.000 1.019 40 I CA -0.316 60.536 61.300 -0.746 0.000 1.351 40 I CB 1.000 38.252 38.000 -1.246 0.000 1.412 40 I HN 0.013 nan 8.210 nan 0.000 0.513 41 T N 2.573 116.998 114.554 -0.215 0.000 2.882 41 T HA 0.116 4.464 4.350 -0.003 0.000 0.287 41 T C 0.686 175.309 174.700 -0.127 0.000 1.014 41 T CA -0.466 61.562 62.100 -0.120 0.000 1.049 41 T CB 1.588 70.427 68.868 -0.049 0.000 1.001 41 T HN 0.690 nan 8.240 nan 0.000 0.525 42 Q N 1.275 121.021 119.800 -0.090 0.000 2.096 42 Q HA -0.061 4.277 4.340 -0.003 0.000 0.204 42 Q C 1.102 177.066 176.000 -0.060 0.000 0.982 42 Q CA 1.635 57.393 55.803 -0.076 0.000 0.850 42 Q CB -0.351 28.358 28.738 -0.050 0.000 0.901 42 Q HN 0.791 nan 8.270 nan 0.000 0.422 46 T N 0.500 115.005 114.554 -0.082 0.000 2.665 46 T HA -0.256 4.092 4.350 -0.003 0.000 0.268 46 T C 1.488 176.164 174.700 -0.040 0.000 1.035 46 T CA 2.307 64.374 62.100 -0.055 0.000 1.151 46 T CB -0.218 68.638 68.868 -0.021 0.000 0.862 46 T HN 0.513 nan 8.240 nan 0.000 0.438 47 Q N 0.217 120.004 119.800 -0.022 0.000 2.030 47 Q HA -0.201 4.137 4.340 -0.003 0.000 0.204 47 Q C 2.416 178.413 176.000 -0.005 0.000 0.986 47 Q CA 1.325 57.127 55.803 -0.002 0.000 0.843 47 Q CB -0.047 28.699 28.738 0.014 0.000 0.904 47 Q HN 0.425 nan 8.270 nan 0.000 0.420 48 Q N 0.294 120.090 119.800 -0.006 0.000 2.119 48 Q HA -0.107 4.231 4.340 -0.003 0.000 0.201 48 Q C 2.275 178.248 176.000 -0.045 0.000 0.972 48 Q CA 0.987 56.790 55.803 0.000 0.000 0.847 48 Q CB -0.361 28.401 28.738 0.040 0.000 0.903 48 Q HN 0.456 nan 8.270 nan 0.000 0.433 49 L N 0.201 121.353 121.223 -0.118 0.000 2.083 49 L HA -0.172 4.166 4.340 -0.003 0.000 0.209 49 L C 2.614 179.430 176.870 -0.091 0.000 1.083 49 L CA 1.152 55.861 54.840 -0.218 0.000 0.752 49 L CB -0.270 41.488 42.059 -0.502 0.000 0.899 49 L HN 0.183 nan 8.230 nan 0.000 0.433 50 R N -0.212 120.267 120.500 -0.034 0.000 2.075 50 R HA -0.129 4.209 4.340 -0.003 0.000 0.232 50 R C 2.170 178.486 176.300 0.027 0.000 1.126 50 R CA 1.217 57.330 56.100 0.022 0.000 0.963 50 R CB -0.173 30.143 30.300 0.026 0.000 0.858 50 R HN 0.463 nan 8.270 nan 0.000 0.435 51 E N 0.733 120.943 120.200 0.016 0.000 2.072 51 E HA -0.158 4.190 4.350 -0.003 0.000 0.191 51 E C 2.101 178.719 176.600 0.030 0.000 0.985 51 E CA 0.892 57.306 56.400 0.024 0.000 0.801 51 E CB -0.089 29.623 29.700 0.020 0.000 0.750 51 E HN 0.284 nan 8.360 nan 0.000 0.452 52 L N 1.056 122.291 121.223 0.021 0.000 2.083 52 L HA -0.206 4.132 4.340 -0.003 0.000 0.209 52 L C 2.676 179.581 176.870 0.059 0.000 1.083 52 L CA 1.225 56.083 54.840 0.030 0.000 0.752 52 L CB -0.300 41.764 42.059 0.008 0.000 0.899 52 L HN 0.189 nan 8.230 nan 0.000 0.433 53 E N 0.274 120.514 120.200 0.066 0.000 2.072 53 E HA -0.218 4.130 4.350 -0.003 0.000 0.191 53 E C 2.241 178.888 176.600 0.078 0.000 0.985 53 E CA 1.044 57.500 56.400 0.095 0.000 0.801 53 E CB 0.009 29.783 29.700 0.123 0.000 0.750 53 E HN 0.439 nan 8.360 nan 0.000 0.452 54 A N 1.256 124.113 122.820 0.062 0.000 1.940 54 A HA -0.181 4.137 4.320 -0.003 0.000 0.219 54 A C 1.596 179.214 177.584 0.057 0.000 1.176 54 A CA 1.783 53.850 52.037 0.051 0.000 0.631 54 A CB -0.342 18.682 19.000 0.040 0.000 0.814 54 A HN 0.259 nan 8.150 nan 0.000 0.446 55 D N -1.180 119.262 120.400 0.071 0.000 2.349 55 D HA 0.239 4.877 4.640 -0.003 0.000 0.224 55 D C 1.380 177.776 176.300 0.160 0.000 1.029 55 D CA 1.037 55.096 54.000 0.098 0.000 0.879 55 D CB -0.121 40.734 40.800 0.092 0.000 0.906 55 D HN 0.604 nan 8.370 nan 0.000 0.528 56 G N 0.866 109.750 108.800 0.138 0.000 2.148 56 G HA2 -0.340 3.618 3.960 -0.003 0.000 0.254 56 G HA3 -0.340 3.618 3.960 -0.003 0.000 0.254 56 G C 1.211 176.278 174.900 0.279 0.000 0.981 56 G CA 0.705 45.915 45.100 0.183 0.000 0.670 56 G HN 0.431 nan 8.290 nan 0.000 0.528 57 V N -1.492 118.534 119.914 0.186 0.000 3.506 57 V HA 0.615 4.733 4.120 -0.003 0.000 0.263 57 V C 1.144 177.287 176.094 0.082 0.000 1.203 57 V CA 1.158 63.517 62.300 0.098 0.000 1.133 57 V CB -0.498 31.323 31.823 -0.004 0.000 0.802 57 V HN 1.153 nan 8.190 nan 0.000 0.459 58 I N -1.871 118.761 120.570 0.103 0.000 2.865 58 I HA 0.638 4.806 4.170 -0.003 0.000 0.302 58 I C -1.300 174.898 176.117 0.135 0.000 1.140 58 I CA -1.003 60.367 61.300 0.117 0.000 1.021 58 I CB 2.274 40.349 38.000 0.126 0.000 1.233 58 I HN -0.019 nan 8.210 nan 0.000 0.427 59 N N 2.928 121.707 118.700 0.132 0.000 2.314 59 N HA 0.539 5.277 4.740 -0.003 0.000 0.304 59 N C -1.280 174.288 175.510 0.098 0.000 1.073 59 N CA -1.044 52.066 53.050 0.099 0.000 0.822 59 N CB 1.859 40.380 38.487 0.057 0.000 1.280 59 N HN 0.624 nan 8.380 nan 0.000 0.489 60 R N 1.814 122.339 120.500 0.041 0.000 2.346 60 R HA 0.512 4.850 4.340 -0.003 0.000 0.311 60 R C -1.175 175.029 176.300 -0.160 0.000 0.983 60 R CA -0.509 55.506 56.100 -0.143 0.000 0.880 60 R CB 0.694 30.908 30.300 -0.143 0.000 1.100 60 R HN 0.484 nan 8.270 nan 0.000 0.453 61 I N 4.000 124.442 120.570 -0.214 0.000 2.328 61 I HA 0.200 4.368 4.170 -0.003 0.000 0.287 61 I C -0.531 175.486 176.117 -0.166 0.000 1.012 61 I CA -1.167 60.025 61.300 -0.180 0.000 1.195 61 I CB 1.903 39.824 38.000 -0.132 0.000 1.350 61 I HN 0.399 nan 8.210 nan 0.000 0.464 62 V N 7.188 126.994 119.914 -0.180 0.000 2.385 62 V HA 0.168 4.287 4.120 -0.003 0.000 0.269 62 V C -0.566 175.442 176.094 -0.143 0.000 1.043 62 V CA -0.476 61.770 62.300 -0.091 0.000 0.906 62 V CB 0.340 32.123 31.823 -0.068 0.000 0.995 62 V HN 0.389 nan 8.190 nan 0.000 0.467 63 Y N 3.833 124.098 120.300 -0.058 0.000 2.535 63 Y HA 0.313 4.861 4.550 -0.003 0.000 0.349 63 Y C 1.099 176.981 175.900 -0.030 0.000 0.992 63 Y CA -0.770 57.306 58.100 -0.040 0.000 1.248 63 Y CB 0.236 38.674 38.460 -0.037 0.000 1.124 63 Y HN 0.548 nan 8.280 nan 0.000 0.520 64 N N 6.316 125.050 118.700 0.057 0.000 2.739 64 N HA 0.041 4.779 4.740 -0.003 0.000 0.266 64 N C -0.226 175.314 175.510 0.051 0.000 1.168 64 N CA -0.032 53.041 53.050 0.038 0.000 1.055 64 N CB 0.335 38.824 38.487 0.003 0.000 1.393 64 N HN 0.765 nan 8.380 nan 0.000 0.514 65 Q N -1.430 118.409 119.800 0.065 0.000 2.943 65 Q HA 0.615 4.953 4.340 -0.003 0.000 0.328 65 Q C -1.384 174.635 176.000 0.032 0.000 0.934 65 Q CA -0.959 54.875 55.803 0.052 0.000 0.782 65 Q CB 1.256 30.038 28.738 0.073 0.000 1.470 65 Q HN -0.058 nan 8.270 nan 0.000 0.503 66 V N 1.794 121.720 119.914 0.020 0.000 2.409 66 V HA 0.444 4.562 4.120 -0.003 0.000 0.290 66 V C -2.296 173.799 176.094 0.001 0.000 1.017 66 V CA -1.231 61.075 62.300 0.010 0.000 0.841 66 V CB 0.857 32.684 31.823 0.007 0.000 1.003 66 V HN 0.684 nan 8.190 nan 0.000 0.426 67 P HA 0.460 nan 4.420 nan 0.000 0.278 67 P C -2.734 174.567 177.300 0.002 0.000 1.238 67 P CA -1.586 61.512 63.100 -0.004 0.000 0.794 67 P CB 0.159 31.852 31.700 -0.011 0.000 0.955 68 P HA 0.132 nan 4.420 nan 0.000 0.266 68 P C -0.559 176.751 177.300 0.016 0.000 1.195 68 P CA 0.129 63.245 63.100 0.027 0.000 0.768 68 P CB 0.459 32.173 31.700 0.023 0.000 0.838 69 K N 1.359 121.784 120.400 0.042 0.000 2.542 69 K HA 0.545 4.863 4.320 -0.003 0.000 0.259 69 K C -2.053 174.600 176.600 0.088 0.000 0.932 69 K CA -0.768 55.519 56.287 -0.000 0.000 0.820 69 K CB 1.708 34.128 32.500 -0.133 0.000 1.345 69 K HN 0.131 nan 8.250 nan 0.000 0.432 70 V N 2.913 122.844 119.914 0.029 0.000 2.588 70 V HA 0.438 4.557 4.120 -0.003 0.000 0.304 70 V C -0.793 175.243 176.094 -0.096 0.000 1.042 70 V CA -0.716 61.582 62.300 -0.003 0.000 0.877 70 V CB 1.766 33.537 31.823 -0.088 0.000 0.996 70 V HN 0.867 nan 8.190 nan 0.000 0.425 71 E N 2.624 122.755 120.200 -0.115 0.000 2.320 71 E HA 0.663 5.012 4.350 -0.003 0.000 0.264 71 E C -1.901 174.457 176.600 -0.403 0.000 0.923 71 E CA -0.812 55.514 56.400 -0.122 0.000 0.796 71 E CB 2.854 32.614 29.700 0.100 0.000 1.262 71 E HN 0.597 nan 8.360 nan 0.000 0.428 72 Y N 0.468 120.812 120.300 0.074 0.000 2.462 72 Y HA 0.282 4.831 4.550 -0.003 0.000 0.346 72 Y C -0.089 175.846 175.900 0.058 0.000 0.976 72 Y CA -0.817 57.317 58.100 0.057 0.000 1.044 72 Y CB 2.009 40.494 38.460 0.042 0.000 1.230 72 Y HN 0.467 nan 8.280 nan 0.000 0.455 73 E N 1.798 122.110 120.200 0.187 0.000 2.367 73 E HA 0.510 4.858 4.350 -0.003 0.000 0.273 73 E C -1.921 174.748 176.600 0.115 0.000 0.903 73 E CA -1.256 55.222 56.400 0.129 0.000 0.764 73 E CB 2.241 31.995 29.700 0.089 0.000 1.252 73 E HN 0.491 nan 8.360 nan 0.000 0.446 74 L N 2.989 124.266 121.223 0.090 0.000 2.433 74 L HA 0.158 4.496 4.340 -0.003 0.000 0.275 74 L C 0.079 176.989 176.870 0.068 0.000 1.128 74 L CA 0.414 55.296 54.840 0.069 0.000 0.875 74 L CB 0.608 42.697 42.059 0.050 0.000 1.171 74 L HN 0.726 nan 8.230 nan 0.000 0.463 75 S N 2.609 118.355 115.700 0.077 0.000 2.596 75 S HA 0.065 4.533 4.470 -0.003 0.000 0.260 75 S C 1.083 175.733 174.600 0.084 0.000 1.336 75 S CA 0.256 58.508 58.200 0.087 0.000 0.993 75 S CB 0.476 63.748 63.200 0.119 0.000 0.923 75 S HN 0.786 nan 8.310 nan 0.000 0.567 76 E N 0.090 120.346 120.200 0.093 0.000 2.085 76 E HA -0.249 4.099 4.350 -0.003 0.000 0.194 76 E C 1.674 178.349 176.600 0.125 0.000 0.994 76 E CA 1.356 57.810 56.400 0.089 0.000 0.801 76 E CB -0.336 29.413 29.700 0.082 0.000 0.743 76 E HN 0.836 nan 8.360 nan 0.000 0.453 77 Y N 0.699 121.010 120.300 0.018 0.000 2.200 77 Y HA -0.022 4.526 4.550 -0.003 0.000 0.290 77 Y C 2.150 178.060 175.900 0.016 0.000 1.137 77 Y CA 1.830 59.940 58.100 0.015 0.000 1.163 77 Y CB -0.835 37.633 38.460 0.014 0.000 0.988 77 Y HN 0.094 nan 8.280 nan 0.000 0.518 78 G N -0.210 108.551 108.800 -0.066 0.000 2.450 78 G HA2 -0.322 3.636 3.960 -0.003 0.000 0.220 78 G HA3 -0.322 3.636 3.960 -0.003 0.000 0.220 78 G C 1.796 176.624 174.900 -0.120 0.000 1.130 78 G CA 0.863 45.874 45.100 -0.148 0.000 0.760 78 G HN 0.316 nan 8.290 nan 0.000 0.557 79 R N 0.980 121.451 120.500 -0.049 0.000 2.200 79 R HA -0.075 4.263 4.340 -0.003 0.000 0.234 79 R C 2.775 179.045 176.300 -0.051 0.000 1.127 79 R CA 1.296 57.380 56.100 -0.027 0.000 0.989 79 R CB -0.223 30.083 30.300 0.010 0.000 0.869 79 R HN 0.463 nan 8.270 nan 0.000 0.459 80 S N -0.800 114.845 115.700 -0.093 0.000 2.603 80 S HA -0.026 4.443 4.470 -0.003 0.000 0.229 80 S C 1.386 175.918 174.600 -0.112 0.000 0.972 80 S CA 0.544 58.691 58.200 -0.089 0.000 0.935 80 S CB -0.114 63.034 63.200 -0.087 0.000 0.769 80 S HN 0.314 nan 8.310 nan 0.000 0.536 81 L N 1.109 122.257 121.223 -0.126 0.000 2.616 81 L HA 0.189 4.527 4.340 -0.003 0.000 0.229 81 L C 2.501 179.334 176.870 -0.061 0.000 1.110 81 L CA 0.364 55.141 54.840 -0.106 0.000 0.884 81 L CB -0.229 41.754 42.059 -0.127 0.000 1.115 81 L HN 0.467 nan 8.230 nan 0.000 0.481 82 E N 0.485 120.658 120.200 -0.044 0.000 2.118 82 E HA -0.194 4.154 4.350 -0.003 0.000 0.195 82 E C 2.117 178.709 176.600 -0.014 0.000 0.992 82 E CA 1.410 57.798 56.400 -0.021 0.000 0.804 82 E CB -0.449 29.247 29.700 -0.006 0.000 0.741 82 E HN 0.383 nan 8.360 nan 0.000 0.458 83 G N 1.664 110.454 108.800 -0.017 0.000 2.402 83 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.216 83 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.216 83 G C 1.638 176.531 174.900 -0.012 0.000 1.162 83 G CA 0.870 45.965 45.100 -0.009 0.000 0.777 83 G HN 0.223 nan 8.290 nan 0.000 0.539 84 I N -0.053 120.502 120.570 -0.026 0.000 2.315 84 I HA -0.103 4.065 4.170 -0.003 0.000 0.248 84 I C 2.551 178.654 176.117 -0.024 0.000 1.117 84 I CA 0.411 61.692 61.300 -0.032 0.000 1.404 84 I CB -0.122 37.848 38.000 -0.049 0.000 1.071 84 I HN 0.147 nan 8.210 nan 0.000 0.419 85 L N 0.512 121.721 121.223 -0.024 0.000 2.046 85 L HA -0.115 4.223 4.340 -0.003 0.000 0.208 85 L C 1.129 178.002 176.870 0.005 0.000 1.077 85 L CA 1.754 56.584 54.840 -0.016 0.000 0.747 85 L CB -0.725 41.322 42.059 -0.021 0.000 0.896 85 L HN 0.147 nan 8.230 nan 0.000 0.432 91 W N 1.774 123.078 121.300 0.007 0.000 2.381 91 W HA 0.127 4.785 4.660 -0.003 0.000 0.301 91 W C 2.101 178.642 176.519 0.037 0.000 1.205 91 W CA 2.854 60.207 57.345 0.015 0.000 1.285 91 W CB -0.140 29.316 29.460 -0.007 0.000 1.133 91 W HN 0.362 nan 8.180 nan 0.000 0.521 92 G N 0.162 109.155 108.800 0.321 0.000 2.418 92 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.217 92 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.217 92 G C 1.585 176.508 174.900 0.039 0.000 1.158 92 G CA 1.372 46.595 45.100 0.205 0.000 0.771 92 G HN 0.430 nan 8.290 nan 0.000 0.545 93 A N 1.338 124.170 122.820 0.019 0.000 1.902 93 A HA -0.101 4.217 4.320 -0.003 0.000 0.217 93 A C 2.162 179.695 177.584 -0.084 0.000 1.181 93 A CA 1.811 53.837 52.037 -0.019 0.000 0.623 93 A CB -0.622 18.375 19.000 -0.005 0.000 0.818 93 A HN 0.525 nan 8.150 nan 0.000 0.443 94 N N -1.934 116.678 118.700 -0.146 0.000 2.244 94 N HA -0.161 4.577 4.740 -0.003 0.000 0.183 94 N C 1.768 177.103 175.510 -0.292 0.000 1.016 94 N CA 1.168 54.089 53.050 -0.215 0.000 0.866 94 N CB -0.246 38.082 38.487 -0.264 0.000 0.980 94 N HN 0.758 nan 8.380 nan 0.000 0.430 95 H N 1.796 120.572 119.070 -0.490 0.000 2.307 95 H HA 0.009 4.563 4.556 -0.002 0.000 0.303 95 H C 2.114 177.301 175.328 -0.235 0.000 1.073 95 H CA 1.586 57.338 56.048 -0.493 0.000 1.338 95 H CB -0.109 29.235 29.762 -0.697 0.000 1.389 95 H HN 0.244 nan 8.280 nan 0.000 0.503 96 I N -1.410 119.079 120.570 -0.135 0.000 2.226 96 I HA -0.170 3.998 4.170 -0.003 0.000 0.245 96 I C 0.810 176.842 176.117 -0.141 0.000 1.100 96 I CA 1.573 62.806 61.300 -0.112 0.000 1.374 96 I CB -0.432 37.566 38.000 -0.004 0.000 1.057 96 I HN 0.127 nan 8.210 nan 0.000 0.413 97 N N 2.440 121.066 118.700 -0.123 0.000 2.482 97 N HA 0.088 4.826 4.740 -0.003 0.000 0.220 97 N C 0.707 176.134 175.510 -0.137 0.000 1.255 97 N CA 0.925 53.912 53.050 -0.105 0.000 0.850 97 N CB -0.332 38.108 38.487 -0.079 0.000 1.127 97 N HN 0.531 nan 8.380 nan 0.000 0.475 98 R N 0.000 120.382 120.500 -0.197 0.000 2.786 98 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 98 R CA 0.000 55.971 56.100 -0.215 0.000 0.921 98 R CB 0.000 30.216 30.300 -0.141 0.000 0.687 98 R HN 0.000 nan 8.270 nan 0.000 0.535