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 1uac_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAT LSVTPGNSVS LScRASQSIG NNLHWYQQKS HESPRLLIKY DATA SEQUENCE ASQSISGIPS RFSGSGSGTD FTLSINSVET EDFGMYFcQQ SNSWPYTFGG DATA SEQUENCE GTKLEIK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.280 176.300 -0.033 0.000 2.045 1 D CA 0.000 53.969 54.000 -0.052 0.000 0.868 1 D CB 0.000 40.748 40.800 -0.086 0.000 0.688 2 I N 0.808 121.358 120.570 -0.033 0.000 2.575 2 I HA 0.310 4.480 4.170 0.001 0.000 0.285 2 I C 0.317 176.416 176.117 -0.030 0.000 1.085 2 I CA -0.415 60.872 61.300 -0.022 0.000 1.403 2 I CB 0.891 38.880 38.000 -0.019 0.000 1.409 2 I HN 0.085 nan 8.210 nan 0.000 0.557 3 V N 6.469 126.375 119.914 -0.014 0.000 2.487 3 V HA 0.377 4.497 4.120 0.001 0.000 0.298 3 V C -0.167 175.927 176.094 -0.001 0.000 1.028 3 V CA -0.725 61.570 62.300 -0.008 0.000 0.860 3 V CB 2.106 33.930 31.823 0.002 0.000 0.991 3 V HN 0.343 nan 8.190 nan 0.000 0.427 4 L N 3.952 125.174 121.223 -0.002 0.000 2.325 4 L HA 0.741 5.081 4.340 0.001 0.000 0.278 4 L C 0.281 177.170 176.870 0.032 0.000 1.023 4 L CA 0.265 55.105 54.840 0.001 0.000 0.811 4 L CB 1.917 43.951 42.059 -0.041 0.000 1.249 4 L HN 0.707 nan 8.230 nan 0.000 0.431 5 T N 2.987 117.567 114.554 0.043 0.000 2.881 5 T HA 0.556 4.906 4.350 0.001 0.000 0.291 5 T C -0.482 174.263 174.700 0.075 0.000 0.990 5 T CA -0.626 61.509 62.100 0.057 0.000 0.976 5 T CB 1.533 70.430 68.868 0.050 0.000 0.970 5 T HN 0.439 nan 8.240 nan 0.000 0.438 6 Q N 1.526 121.378 119.800 0.086 0.000 2.306 6 Q HA 0.780 5.120 4.340 0.001 0.000 0.265 6 Q C -0.632 175.424 176.000 0.093 0.000 1.022 6 Q CA -0.944 54.928 55.803 0.115 0.000 0.853 6 Q CB 2.019 30.841 28.738 0.140 0.000 1.327 6 Q HN 0.783 nan 8.270 nan 0.000 0.449 7 S N 0.483 116.243 115.700 0.100 0.000 2.536 7 S HA 0.702 5.173 4.470 0.001 0.000 0.271 7 S C -2.780 171.859 174.600 0.065 0.000 1.134 7 S CA -1.349 56.892 58.200 0.069 0.000 0.897 7 S CB 1.845 65.078 63.200 0.055 0.000 1.094 7 S HN 0.341 nan 8.310 nan 0.000 0.473 8 P HA 0.478 nan 4.420 nan 0.000 0.293 8 P C 0.754 178.070 177.300 0.027 0.000 1.304 8 P CA -0.510 62.606 63.100 0.026 0.000 0.767 8 P CB 0.588 32.293 31.700 0.008 0.000 1.247 9 A N -0.348 122.483 122.820 0.018 0.000 1.898 9 A HA 0.081 4.401 4.320 0.001 0.000 0.214 9 A C 0.940 178.526 177.584 0.003 0.000 1.183 9 A CA 1.495 53.541 52.037 0.015 0.000 0.622 9 A CB -1.037 17.971 19.000 0.013 0.000 0.824 9 A HN 0.581 nan 8.150 nan 0.000 0.444 10 T N 0.122 114.673 114.554 -0.005 0.000 2.861 10 T HA 0.558 4.909 4.350 0.001 0.000 0.287 10 T C -1.166 173.518 174.700 -0.027 0.000 1.003 10 T CA -0.318 61.771 62.100 -0.018 0.000 0.977 10 T CB 1.524 70.378 68.868 -0.024 0.000 0.996 10 T HN 0.201 nan 8.240 nan 0.000 0.448 11 L N 2.601 123.800 121.223 -0.040 0.000 2.381 11 L HA 0.684 5.025 4.340 0.001 0.000 0.274 11 L C -0.614 176.200 176.870 -0.095 0.000 0.988 11 L CA -0.466 54.341 54.840 -0.055 0.000 0.824 11 L CB 1.836 43.863 42.059 -0.052 0.000 1.263 11 L HN 0.629 nan 8.230 nan 0.000 0.410 12 S N 3.489 119.130 115.700 -0.098 0.000 2.454 12 S HA 0.726 5.197 4.470 0.001 0.000 0.306 12 S C -1.126 173.407 174.600 -0.112 0.000 1.100 12 S CA -0.378 57.738 58.200 -0.140 0.000 1.087 12 S CB 1.674 64.805 63.200 -0.116 0.000 1.019 12 S HN 0.496 nan 8.310 nan 0.000 0.480 13 V N 4.164 123.994 119.914 -0.140 0.000 3.012 13 V HA 0.631 4.752 4.120 0.001 0.000 0.307 13 V C -0.562 175.516 176.094 -0.027 0.000 1.166 13 V CA -0.368 61.894 62.300 -0.062 0.000 0.974 13 V CB 2.505 34.315 31.823 -0.022 0.000 1.040 13 V HN 0.869 nan 8.190 nan 0.000 0.428 14 T N 7.367 121.935 114.554 0.024 0.000 2.806 14 T HA 0.465 4.816 4.350 0.001 0.000 0.290 14 T C -2.714 172.057 174.700 0.119 0.000 0.966 14 T CA -0.848 61.294 62.100 0.070 0.000 1.060 14 T CB 1.450 70.340 68.868 0.036 0.000 0.927 14 T HN 0.603 nan 8.240 nan 0.000 0.485 15 P HA 0.065 nan 4.420 nan 0.000 0.264 15 P C 1.090 178.421 177.300 0.053 0.000 1.173 15 P CA 1.212 64.392 63.100 0.133 0.000 0.761 15 P CB 0.200 31.958 31.700 0.097 0.000 0.794 16 G N 1.435 110.246 108.800 0.019 0.000 2.284 16 G HA2 -0.246 3.715 3.960 0.001 0.000 0.247 16 G HA3 -0.246 3.715 3.960 0.001 0.000 0.247 16 G C 0.541 175.436 174.900 -0.007 0.000 1.012 16 G CA -0.131 44.966 45.100 -0.005 0.000 0.618 16 G HN 0.542 nan 8.290 nan 0.000 0.521 17 N N 0.512 119.219 118.700 0.011 0.000 2.379 17 N HA 0.605 5.346 4.740 0.001 0.000 0.260 17 N C -0.051 175.448 175.510 -0.019 0.000 1.254 17 N CA 0.216 53.264 53.050 -0.003 0.000 0.958 17 N CB 1.018 39.508 38.487 0.006 0.000 1.208 17 N HN 0.191 nan 8.380 nan 0.000 0.532 18 S N -0.434 115.246 115.700 -0.032 0.000 2.475 18 S HA 0.693 5.164 4.470 0.001 0.000 0.298 18 S C -0.508 174.058 174.600 -0.057 0.000 1.119 18 S CA -0.698 57.470 58.200 -0.053 0.000 1.085 18 S CB 0.613 63.782 63.200 -0.052 0.000 1.028 18 S HN 0.334 nan 8.310 nan 0.000 0.489 19 V N 0.667 120.532 119.914 -0.082 0.000 3.130 19 V HA 0.880 5.001 4.120 0.001 0.000 0.310 19 V C -0.563 175.462 176.094 -0.115 0.000 1.158 19 V CA -0.729 61.518 62.300 -0.089 0.000 1.029 19 V CB 2.039 33.804 31.823 -0.096 0.000 1.057 19 V HN 0.642 nan 8.190 nan 0.000 0.436 20 S N 2.382 118.019 115.700 -0.106 0.000 2.779 20 S HA 0.726 5.197 4.470 0.001 0.000 0.293 20 S C -0.742 173.801 174.600 -0.095 0.000 1.150 20 S CA -0.540 57.596 58.200 -0.107 0.000 1.057 20 S CB 0.863 64.026 63.200 -0.062 0.000 1.021 20 S HN 0.703 nan 8.310 nan 0.000 0.485 21 L N 2.242 123.378 121.223 -0.146 0.000 2.334 21 L HA 0.709 5.050 4.340 0.001 0.000 0.272 21 L C 0.350 177.275 176.870 0.093 0.000 1.020 21 L CA -0.727 54.078 54.840 -0.058 0.000 0.812 21 L CB 1.787 43.775 42.059 -0.119 0.000 1.264 21 L HN 0.572 nan 8.230 nan 0.000 0.439 22 S N 1.040 116.863 115.700 0.205 0.000 2.472 22 S HA 0.465 4.936 4.470 0.001 0.000 0.303 22 S C -0.932 173.899 174.600 0.383 0.000 1.099 22 S CA -0.543 57.829 58.200 0.287 0.000 1.077 22 S CB 1.460 64.757 63.200 0.161 0.000 1.031 22 S HN 0.720 nan 8.310 nan 0.000 0.487 23 c N 5.756 124.618 118.600 0.437 0.000 2.369 23 c HA 0.890 5.461 4.570 0.001 0.000 0.322 23 c C -0.518 173.722 174.090 0.251 0.000 1.258 23 c CA -0.626 55.834 56.329 0.217 0.000 1.487 23 c CB 0.012 42.439 42.510 -0.139 0.000 2.165 23 c HN 1.094 nan 8.230 nan 0.000 0.483 24 R N 4.667 125.266 120.500 0.165 0.000 2.670 24 R HA 0.864 5.204 4.340 0.001 0.000 0.289 24 R C -0.897 175.477 176.300 0.123 0.000 0.965 24 R CA -0.255 55.947 56.100 0.171 0.000 0.899 24 R CB 1.212 31.575 30.300 0.106 0.000 1.173 24 R HN 0.797 nan 8.270 nan 0.000 0.456 25 A N 1.700 124.611 122.820 0.152 0.000 2.312 25 A HA 0.413 4.734 4.320 0.001 0.000 0.326 25 A C 0.861 178.485 177.584 0.066 0.000 1.172 25 A CA -0.373 51.719 52.037 0.092 0.000 0.821 25 A CB 1.143 20.214 19.000 0.119 0.000 1.166 25 A HN 1.029 nan 8.150 nan 0.000 0.493 26 S N 1.564 117.288 115.700 0.040 0.000 2.383 26 S HA -0.115 4.356 4.470 0.001 0.000 0.229 26 S C 0.725 175.343 174.600 0.030 0.000 1.030 26 S CA 1.443 59.661 58.200 0.029 0.000 1.002 26 S CB -0.244 62.967 63.200 0.018 0.000 0.829 26 S HN 0.775 nan 8.310 nan 0.000 0.467 27 Q N -0.027 119.794 119.800 0.035 0.000 2.495 27 Q HA 0.522 4.863 4.340 0.001 0.000 0.287 27 Q C -1.059 174.975 176.000 0.055 0.000 1.078 27 Q CA -0.620 55.205 55.803 0.037 0.000 0.793 27 Q CB 2.212 30.967 28.738 0.029 0.000 1.459 27 Q HN 0.256 nan 8.270 nan 0.000 0.422 28 S N 0.766 116.500 115.700 0.057 0.000 2.552 28 S HA 0.078 4.549 4.470 0.001 0.000 0.289 28 S C 0.532 175.186 174.600 0.089 0.000 1.304 28 S CA 0.114 58.362 58.200 0.079 0.000 1.063 28 S CB -0.025 63.210 63.200 0.059 0.000 0.848 28 S HN 0.531 nan 8.310 nan 0.000 0.499 29 I N 2.219 122.869 120.570 0.133 0.000 3.947 29 I HA 0.516 4.686 4.170 0.001 0.000 0.327 29 I C 0.997 177.184 176.117 0.117 0.000 1.519 29 I CA -0.202 61.151 61.300 0.089 0.000 1.122 29 I CB -0.447 37.559 38.000 0.009 0.000 1.146 29 I HN 0.858 nan 8.210 nan 0.000 0.442 30 G N 4.010 112.901 108.800 0.153 0.000 2.596 30 G HA2 -0.428 3.532 3.960 0.001 0.000 0.304 30 G HA3 -0.428 3.532 3.960 0.001 0.000 0.304 30 G C 0.466 175.503 174.900 0.230 0.000 1.189 30 G CA 0.843 46.032 45.100 0.147 0.000 0.986 30 G HN 0.771 nan 8.290 nan 0.000 0.548 31 N N 1.383 120.190 118.700 0.179 0.000 2.234 31 N HA 0.107 4.847 4.740 0.001 0.000 0.227 31 N C 0.075 175.632 175.510 0.078 0.000 1.151 31 N CA 0.141 53.312 53.050 0.201 0.000 0.865 31 N CB -0.149 38.452 38.487 0.189 0.000 1.066 31 N HN 0.470 nan 8.380 nan 0.000 0.515 32 N N 1.307 119.987 118.700 -0.033 0.000 3.331 32 N HA 0.099 4.839 4.740 0.001 0.000 0.303 32 N C -1.068 174.028 175.510 -0.690 0.000 1.326 32 N CA -0.104 52.819 53.050 -0.213 0.000 1.207 32 N CB 0.790 39.263 38.487 -0.025 0.000 1.477 32 N HN 0.269 nan 8.380 nan 0.000 0.541 33 L N 2.160 122.821 121.223 -0.937 0.000 2.376 33 L HA 0.396 4.736 4.340 0.001 0.000 0.275 33 L C -0.900 175.310 176.870 -1.099 0.000 0.987 33 L CA -0.380 53.804 54.840 -1.094 0.000 0.828 33 L CB 1.340 42.559 42.059 -1.400 0.000 1.249 33 L HN 0.316 nan 8.230 nan 0.000 0.409 34 H N 2.942 121.707 119.070 -0.507 0.000 2.621 34 H HA 0.370 4.927 4.556 0.001 0.000 0.360 34 H C -1.453 173.654 175.328 -0.368 0.000 1.163 34 H CA -0.419 55.397 56.048 -0.388 0.000 1.194 34 H CB 1.581 31.095 29.762 -0.414 0.000 1.649 34 H HN 0.568 nan 8.280 nan 0.000 0.532 35 W N 1.152 122.389 121.300 -0.104 0.000 2.702 35 W HA 0.424 5.084 4.660 0.001 0.000 0.331 35 W C -0.990 175.433 176.519 -0.160 0.000 1.049 35 W CA -0.530 56.806 57.345 -0.014 0.000 1.230 35 W CB 1.270 30.753 29.460 0.038 0.000 1.408 35 W HN 0.416 nan 8.180 nan 0.000 0.492 36 Y N 1.756 122.300 120.300 0.408 0.000 2.425 36 Y HA 0.312 4.863 4.550 0.001 0.000 0.344 36 Y C 0.074 176.079 175.900 0.175 0.000 0.969 36 Y CA -1.157 57.092 58.100 0.249 0.000 1.052 36 Y CB 2.235 40.855 38.460 0.267 0.000 1.215 36 Y HN 0.304 nan 8.280 nan 0.000 0.451 37 Q N 3.269 123.113 119.800 0.072 0.000 2.306 37 Q HA 0.483 4.824 4.340 0.001 0.000 0.265 37 Q C -1.598 174.320 176.000 -0.137 0.000 1.022 37 Q CA -0.920 54.656 55.803 -0.377 0.000 0.853 37 Q CB 2.280 30.581 28.738 -0.728 0.000 1.327 37 Q HN 0.816 nan 8.270 nan 0.000 0.449 38 Q N 2.938 122.638 119.800 -0.167 0.000 2.309 38 Q HA 0.340 4.681 4.340 0.001 0.000 0.254 38 Q C -1.597 174.378 176.000 -0.042 0.000 0.938 38 Q CA -0.448 55.345 55.803 -0.018 0.000 0.789 38 Q CB 1.493 30.311 28.738 0.132 0.000 1.313 38 Q HN 0.599 nan 8.270 nan 0.000 0.438 39 K N 0.999 121.384 120.400 -0.026 0.000 2.148 39 K HA 0.361 4.681 4.320 0.001 0.000 0.239 39 K C -0.081 176.521 176.600 0.003 0.000 1.018 39 K CA -0.694 55.595 56.287 0.002 0.000 0.923 39 K CB 1.066 33.581 32.500 0.025 0.000 1.117 39 K HN 0.443 nan 8.250 nan 0.000 0.477 40 S N 1.821 117.527 115.700 0.010 0.000 2.596 40 S HA -0.082 4.389 4.470 0.001 0.000 0.298 40 S C -0.096 174.517 174.600 0.022 0.000 1.255 40 S CA 0.277 58.445 58.200 -0.053 0.000 1.083 40 S CB -0.626 62.596 63.200 0.037 0.000 0.837 40 S HN 0.728 nan 8.310 nan 0.000 0.499 41 H N 1.108 120.183 119.070 0.008 0.000 2.839 41 H HA -0.121 4.436 4.556 0.001 0.000 0.298 41 H C -0.181 175.147 175.328 -0.001 0.000 1.224 41 H CA 1.253 57.302 56.048 0.002 0.000 1.144 41 H CB -1.682 28.082 29.762 0.004 0.000 1.372 41 H HN 0.731 nan 8.280 nan 0.000 0.408 42 E N -0.199 120.035 120.200 0.058 0.000 2.383 42 E HA 0.490 4.841 4.350 0.001 0.000 0.275 42 E C -0.519 176.082 176.600 0.002 0.000 0.918 42 E CA -0.624 55.797 56.400 0.036 0.000 0.764 42 E CB 1.973 31.694 29.700 0.034 0.000 1.252 42 E HN 0.127 nan 8.360 nan 0.000 0.449 43 S N 1.601 117.299 115.700 -0.003 0.000 2.669 43 S HA 0.433 4.904 4.470 0.001 0.000 0.270 43 S C -2.347 172.244 174.600 -0.015 0.000 1.225 43 S CA -1.179 57.003 58.200 -0.031 0.000 0.991 43 S CB 0.384 63.564 63.200 -0.034 0.000 0.987 43 S HN 0.328 nan 8.310 nan 0.000 0.552 44 P HA 0.090 nan 4.420 nan 0.000 0.266 44 P C -0.533 176.857 177.300 0.150 0.000 1.193 44 P CA 0.100 63.225 63.100 0.042 0.000 0.770 44 P CB 0.319 31.935 31.700 -0.139 0.000 0.836 45 R N 2.794 123.413 120.500 0.199 0.000 2.480 45 R HA 0.435 4.776 4.340 0.001 0.000 0.306 45 R C -1.171 175.192 176.300 0.104 0.000 0.958 45 R CA -1.002 55.176 56.100 0.130 0.000 0.861 45 R CB 0.612 30.924 30.300 0.021 0.000 1.171 45 R HN 0.241 nan 8.270 nan 0.000 0.445 46 L N 5.812 127.028 121.223 -0.011 0.000 2.477 46 L HA 0.128 4.469 4.340 0.001 0.000 0.272 46 L C 0.149 176.914 176.870 -0.175 0.000 1.157 46 L CA 0.413 55.078 54.840 -0.292 0.000 0.889 46 L CB 0.687 42.581 42.059 -0.275 0.000 1.158 46 L HN 0.902 nan 8.230 nan 0.000 0.473 47 L N 5.574 126.696 121.223 -0.169 0.000 2.425 47 L HA 0.293 4.633 4.340 0.001 0.000 0.215 47 L C 0.016 176.868 176.870 -0.031 0.000 1.065 47 L CA 0.168 54.924 54.840 -0.140 0.000 0.842 47 L CB 0.205 42.145 42.059 -0.199 0.000 1.033 47 L HN 0.427 nan 8.230 nan 0.000 0.474 48 I N 0.157 120.738 120.570 0.018 0.000 2.685 48 I HA 0.200 4.370 4.170 0.001 0.000 0.289 48 I C -0.847 175.328 176.117 0.098 0.000 1.292 48 I CA -0.399 60.963 61.300 0.104 0.000 1.050 48 I CB 2.380 40.498 38.000 0.197 0.000 1.301 48 I HN -0.037 nan 8.210 nan 0.000 0.425 49 K N 4.801 125.265 120.400 0.108 0.000 2.138 49 K HA 0.489 4.809 4.320 0.001 0.000 0.263 49 K C -0.963 175.776 176.600 0.231 0.000 0.965 49 K CA -0.304 56.068 56.287 0.141 0.000 0.868 49 K CB 0.821 33.405 32.500 0.139 0.000 1.083 49 K HN 0.389 nan 8.250 nan 0.000 0.443 50 Y N 2.315 122.728 120.300 0.188 0.000 3.001 50 Y HA -0.362 4.189 4.550 0.001 0.000 0.199 50 Y C 0.784 176.693 175.900 0.014 0.000 1.320 50 Y CA 0.924 59.024 58.100 -0.001 0.000 0.974 50 Y CB -2.112 36.392 38.460 0.074 0.000 1.291 50 Y HN 0.888 nan 8.280 nan 0.000 0.465 51 A N -1.260 121.600 122.820 0.066 0.000 2.079 51 A HA -0.369 3.952 4.320 0.001 0.000 0.230 51 A C 1.629 179.374 177.584 0.268 0.000 0.537 51 A CA 2.567 54.722 52.037 0.196 0.000 1.134 51 A CB -2.055 17.119 19.000 0.291 0.000 1.423 51 A HN 1.770 nan 8.150 nan 0.000 0.706 52 S N -1.331 114.498 115.700 0.214 0.000 2.911 52 S HA 0.400 4.870 4.470 0.001 0.000 0.261 52 S C 0.004 174.691 174.600 0.145 0.000 1.021 52 S CA 0.501 58.803 58.200 0.170 0.000 1.222 52 S CB 0.102 63.389 63.200 0.144 0.000 1.171 52 S HN 0.745 nan 8.310 nan 0.000 0.669 53 Q N 2.963 122.864 119.800 0.168 0.000 2.274 53 Q HA 0.476 4.817 4.340 0.001 0.000 0.256 53 Q C -0.322 175.750 176.000 0.120 0.000 0.927 53 Q CA -0.376 55.513 55.803 0.144 0.000 0.939 53 Q CB 1.474 30.323 28.738 0.186 0.000 1.201 53 Q HN 0.601 nan 8.270 nan 0.000 0.426 54 S N 2.458 118.214 115.700 0.094 0.000 2.576 54 S HA 0.350 4.821 4.470 0.001 0.000 0.276 54 S C 0.142 174.782 174.600 0.067 0.000 1.339 54 S CA -0.620 57.629 58.200 0.081 0.000 1.039 54 S CB 0.752 63.995 63.200 0.072 0.000 0.902 54 S HN 0.405 nan 8.310 nan 0.000 0.516 55 I N 1.721 122.324 120.570 0.055 0.000 2.412 55 I HA 0.321 4.491 4.170 0.001 0.000 0.296 55 I C 0.837 176.976 176.117 0.037 0.000 0.987 55 I CA -0.655 60.666 61.300 0.035 0.000 1.180 55 I CB 1.350 39.354 38.000 0.007 0.000 1.340 55 I HN 0.742 nan 8.210 nan 0.000 0.455 56 S N 3.577 119.296 115.700 0.032 0.000 2.563 56 S HA 0.272 4.742 4.470 0.001 0.000 0.294 56 S C 1.264 175.884 174.600 0.033 0.000 1.279 56 S CA 1.125 59.344 58.200 0.032 0.000 1.069 56 S CB 0.096 63.312 63.200 0.026 0.000 0.828 56 S HN 1.105 nan 8.310 nan 0.000 0.497 57 G N 3.049 111.873 108.800 0.039 0.000 2.212 57 G HA2 -0.292 3.669 3.960 0.001 0.000 0.266 57 G HA3 -0.292 3.669 3.960 0.001 0.000 0.266 57 G C 0.186 175.124 174.900 0.062 0.000 0.978 57 G CA 0.511 45.637 45.100 0.044 0.000 0.632 57 G HN 1.152 nan 8.290 nan 0.000 0.537 58 I N 0.389 121.002 120.570 0.073 0.000 2.441 58 I HA 0.655 4.826 4.170 0.001 0.000 0.287 58 I C -1.590 174.637 176.117 0.183 0.000 1.049 58 I CA -2.920 58.453 61.300 0.123 0.000 1.381 58 I CB 0.527 38.584 38.000 0.095 0.000 1.409 58 I HN -0.047 nan 8.210 nan 0.000 0.523 59 P HA 0.084 nan 4.420 nan 0.000 0.264 59 P C 0.319 177.709 177.300 0.149 0.000 1.193 59 P CA -0.042 63.167 63.100 0.181 0.000 0.763 59 P CB 0.854 32.658 31.700 0.174 0.000 0.810 60 S N 2.740 118.470 115.700 0.050 0.000 2.493 60 S HA -0.177 4.293 4.470 0.001 0.000 0.243 60 S C 1.533 176.099 174.600 -0.057 0.000 0.991 60 S CA 0.974 59.186 58.200 0.020 0.000 0.957 60 S CB -0.571 62.630 63.200 0.002 0.000 0.756 60 S HN 0.624 nan 8.310 nan 0.000 0.521 61 R N 0.269 120.655 120.500 -0.190 0.000 2.316 61 R HA 0.084 4.424 4.340 0.001 0.000 0.202 61 R C -0.481 175.560 176.300 -0.431 0.000 1.029 61 R CA 0.421 56.326 56.100 -0.326 0.000 1.018 61 R CB -0.482 29.564 30.300 -0.422 0.000 0.888 61 R HN 0.229 nan 8.270 nan 0.000 0.471 62 F N 2.330 122.264 119.950 -0.026 0.000 2.421 62 F HA 0.266 4.793 4.527 0.001 0.000 0.358 62 F C 0.477 176.246 175.800 -0.052 0.000 1.115 62 F CA -0.553 57.419 58.000 -0.046 0.000 1.160 62 F CB 1.343 40.339 39.000 -0.007 0.000 1.123 62 F HN 0.046 nan 8.300 nan 0.000 0.508 63 S N 1.922 117.660 115.700 0.064 0.000 2.548 63 S HA 0.933 5.404 4.470 0.001 0.000 0.286 63 S C -0.566 174.010 174.600 -0.039 0.000 1.098 63 S CA -0.721 57.492 58.200 0.021 0.000 0.930 63 S CB 1.868 65.066 63.200 -0.003 0.000 1.070 63 S HN 0.866 nan 8.310 nan 0.000 0.480 64 G N 0.788 109.594 108.800 0.011 0.000 2.482 64 G HA2 0.745 4.706 3.960 0.001 0.000 0.317 64 G HA3 0.745 4.706 3.960 0.001 0.000 0.317 64 G C -0.777 174.197 174.900 0.123 0.000 1.241 64 G CA -0.629 44.490 45.100 0.033 0.000 0.967 64 G HN 1.532 nan 8.290 nan 0.000 0.482 65 S N -0.745 115.065 115.700 0.183 0.000 2.625 65 S HA 0.956 5.427 4.470 0.001 0.000 0.271 65 S C 0.067 174.808 174.600 0.234 0.000 1.161 65 S CA -0.025 58.279 58.200 0.174 0.000 0.820 65 S CB 1.591 64.841 63.200 0.084 0.000 1.137 65 S HN 2.618 nan 8.310 nan 0.000 0.470 66 G N 0.089 108.962 108.800 0.121 0.000 2.422 66 G HA2 0.447 4.407 3.960 0.001 0.000 0.607 66 G HA3 0.447 4.407 3.960 0.001 0.000 0.607 66 G C -0.477 174.375 174.900 -0.080 0.000 1.270 66 G CA 0.259 45.320 45.100 -0.066 0.000 0.992 66 G HN 2.557 nan 8.290 nan 0.000 0.499 67 S N -2.111 113.292 115.700 -0.496 0.000 2.633 67 S HA 0.829 5.299 4.470 0.001 0.000 0.271 67 S C 1.158 175.510 174.600 -0.412 0.000 1.112 67 S CA 0.705 58.767 58.200 -0.230 0.000 0.828 67 S CB 1.074 64.259 63.200 -0.026 0.000 1.086 67 S HN 3.238 nan 8.310 nan 0.000 0.461 68 G N 1.322 110.095 108.800 -0.046 0.000 2.950 68 G HA2 -0.323 3.637 3.960 0.001 0.000 0.299 68 G HA3 -0.323 3.637 3.960 0.001 0.000 0.299 68 G C 0.879 175.801 174.900 0.037 0.000 1.310 68 G CA 1.417 46.505 45.100 -0.020 0.000 0.994 68 G HN 2.055 nan 8.290 nan 0.000 0.575 69 T N 0.054 114.531 114.554 -0.129 0.000 2.954 69 T HA 0.363 4.714 4.350 0.001 0.000 0.252 69 T C -0.324 174.308 174.700 -0.113 0.000 0.983 69 T CA 1.230 63.336 62.100 0.011 0.000 0.941 69 T CB 0.107 68.981 68.868 0.012 0.000 1.141 69 T HN 0.370 nan 8.240 nan 0.000 0.500 70 D N 0.965 121.097 120.400 -0.447 0.000 2.303 70 D HA 0.565 5.206 4.640 0.001 0.000 0.236 70 D C -1.150 174.757 176.300 -0.655 0.000 1.068 70 D CA -0.020 53.774 54.000 -0.343 0.000 0.830 70 D CB 0.809 41.483 40.800 -0.210 0.000 1.109 70 D HN 0.259 nan 8.370 nan 0.000 0.496 71 F N 0.407 120.421 119.950 0.106 0.000 2.588 71 F HA 0.557 5.085 4.527 0.001 0.000 0.310 71 F C 0.313 176.284 175.800 0.285 0.000 1.082 71 F CA -0.707 57.406 58.000 0.187 0.000 0.929 71 F CB 2.464 41.574 39.000 0.183 0.000 1.254 71 F HN -0.061 nan 8.300 nan 0.000 0.455 72 T N 2.994 117.827 114.554 0.464 0.000 2.916 72 T HA 0.492 4.843 4.350 0.001 0.000 0.298 72 T C -1.747 172.960 174.700 0.012 0.000 1.031 72 T CA -0.484 61.768 62.100 0.253 0.000 0.993 72 T CB 1.809 70.732 68.868 0.092 0.000 1.045 72 T HN 0.427 nan 8.240 nan 0.000 0.454 73 L N 3.200 124.146 121.223 -0.462 0.000 2.287 73 L HA 0.709 5.050 4.340 0.001 0.000 0.287 73 L C -0.466 176.148 176.870 -0.428 0.000 1.022 73 L CA 0.117 54.441 54.840 -0.860 0.000 0.814 73 L CB 1.119 42.143 42.059 -1.726 0.000 1.217 73 L HN 0.568 nan 8.230 nan 0.000 0.420 74 S N 5.786 121.329 115.700 -0.261 0.000 2.472 74 S HA 0.717 5.187 4.470 0.001 0.000 0.303 74 S C -0.471 174.035 174.600 -0.158 0.000 1.099 74 S CA -0.362 57.732 58.200 -0.177 0.000 1.077 74 S CB 1.214 64.346 63.200 -0.112 0.000 1.031 74 S HN 0.485 nan 8.310 nan 0.000 0.487 75 I N 2.877 123.338 120.570 -0.181 0.000 2.406 75 I HA 0.336 4.507 4.170 0.001 0.000 0.290 75 I C -0.075 175.923 176.117 -0.198 0.000 0.999 75 I CA -0.502 60.653 61.300 -0.242 0.000 1.124 75 I CB 1.603 39.454 38.000 -0.248 0.000 1.289 75 I HN 0.555 nan 8.210 nan 0.000 0.441 76 N N 4.318 122.887 118.700 -0.218 0.000 2.420 76 N HA 0.296 5.037 4.740 0.001 0.000 0.249 76 N C -0.206 175.216 175.510 -0.145 0.000 1.033 76 N CA -0.066 52.894 53.050 -0.151 0.000 0.944 76 N CB 0.592 39.002 38.487 -0.129 0.000 1.113 76 N HN 0.706 nan 8.380 nan 0.000 0.502 77 S N 1.298 116.938 115.700 -0.100 0.000 3.391 77 S HA -0.185 4.286 4.470 0.001 0.000 0.458 77 S C 0.059 174.603 174.600 -0.092 0.000 0.812 77 S CA 0.204 58.358 58.200 -0.077 0.000 1.366 77 S CB -2.525 60.632 63.200 -0.071 0.000 0.943 77 S HN 1.095 nan 8.310 nan 0.000 0.680 78 V N 0.619 120.498 119.914 -0.058 0.000 2.963 78 V HA 0.617 4.737 4.120 0.001 0.000 0.306 78 V C 0.424 176.484 176.094 -0.056 0.000 1.077 78 V CA 0.118 62.392 62.300 -0.043 0.000 1.124 78 V CB 1.155 33.023 31.823 0.075 0.000 0.987 78 V HN 0.848 nan 8.190 nan 0.000 0.487 79 E N 2.537 122.662 120.200 -0.126 0.000 2.281 79 E HA 0.412 4.762 4.350 0.001 0.000 0.262 79 E C 0.898 177.223 176.600 -0.459 0.000 0.933 79 E CA -0.230 56.047 56.400 -0.206 0.000 0.809 79 E CB 1.970 31.590 29.700 -0.134 0.000 1.242 79 E HN 0.792 nan 8.360 nan 0.000 0.418 80 T N 0.933 115.183 114.554 -0.506 0.000 2.778 80 T HA -0.221 4.129 4.350 0.001 0.000 0.269 80 T C 1.174 175.520 174.700 -0.590 0.000 1.050 80 T CA 1.910 63.557 62.100 -0.755 0.000 1.137 80 T CB -0.217 68.456 68.868 -0.326 0.000 0.860 80 T HN 0.569 nan 8.240 nan 0.000 0.468 81 E N 0.827 120.854 120.200 -0.288 0.000 2.481 81 E HA -0.005 4.346 4.350 0.001 0.000 0.195 81 E C 1.077 177.664 176.600 -0.022 0.000 1.047 81 E CA 0.458 56.791 56.400 -0.111 0.000 0.867 81 E CB 0.015 29.693 29.700 -0.037 0.000 0.858 81 E HN 0.294 nan 8.360 nan 0.000 0.513 82 D N 0.552 120.915 120.400 -0.062 0.000 2.323 82 D HA 0.005 4.646 4.640 0.001 0.000 0.209 82 D C -0.166 176.360 176.300 0.377 0.000 0.973 82 D CA 0.253 54.382 54.000 0.214 0.000 0.874 82 D CB -0.009 40.915 40.800 0.206 0.000 0.930 82 D HN 0.094 nan 8.370 nan 0.000 0.521 83 F N 1.013 121.064 119.950 0.168 0.000 2.578 83 F HA 0.450 4.978 4.527 0.001 0.000 0.376 83 F C 1.560 177.440 175.800 0.134 0.000 1.085 83 F CA -0.287 57.805 58.000 0.154 0.000 1.260 83 F CB 0.137 39.191 39.000 0.091 0.000 1.095 83 F HN -0.063 nan 8.300 nan 0.000 0.573 84 G N 2.449 111.453 108.800 0.341 0.000 2.333 84 G HA2 0.285 4.246 3.960 0.001 0.000 0.288 84 G HA3 0.285 4.246 3.960 0.001 0.000 0.288 84 G C -1.546 173.407 174.900 0.089 0.000 1.286 84 G CA -1.172 44.010 45.100 0.137 0.000 0.865 84 G HN 0.229 nan 8.290 nan 0.000 0.506 85 M N 0.201 119.751 119.600 -0.083 0.000 2.277 85 M HA 0.561 5.041 4.480 0.001 0.000 0.350 85 M C -1.243 174.842 176.300 -0.359 0.000 1.180 85 M CA -0.473 54.720 55.300 -0.177 0.000 1.103 85 M CB 0.827 33.307 32.600 -0.200 0.000 1.577 85 M HN 0.478 nan 8.290 nan 0.000 0.459 86 Y N 2.151 122.272 120.300 -0.298 0.000 2.376 86 Y HA 0.578 5.128 4.550 0.001 0.000 0.340 86 Y C -0.835 174.953 175.900 -0.188 0.000 0.965 86 Y CA -0.420 57.644 58.100 -0.061 0.000 1.078 86 Y CB 1.559 40.088 38.460 0.115 0.000 1.193 86 Y HN 0.461 nan 8.280 nan 0.000 0.452 87 F N 1.897 122.098 119.950 0.418 0.000 2.563 87 F HA 0.615 5.143 4.527 0.001 0.000 0.316 87 F C -0.188 175.757 175.800 0.240 0.000 1.076 87 F CA -1.207 56.980 58.000 0.312 0.000 0.921 87 F CB 1.333 40.457 39.000 0.207 0.000 1.209 87 F HN 0.534 nan 8.300 nan 0.000 0.462 88 c N 1.439 120.096 118.600 0.094 0.000 2.365 88 c HA 0.827 5.397 4.570 0.001 0.000 0.349 88 c C -0.668 173.355 174.090 -0.112 0.000 1.191 88 c CA -0.578 55.496 56.329 -0.424 0.000 2.114 88 c CB 1.396 43.248 42.510 -1.096 0.000 2.367 88 c HN 0.880 nan 8.230 nan 0.000 0.530 89 Q N 1.642 121.295 119.800 -0.246 0.000 2.315 89 Q HA 0.482 4.823 4.340 0.001 0.000 0.273 89 Q C -1.398 174.352 176.000 -0.416 0.000 1.053 89 Q CA -0.054 55.524 55.803 -0.376 0.000 0.817 89 Q CB 2.354 30.793 28.738 -0.497 0.000 1.326 89 Q HN 0.982 nan 8.270 nan 0.000 0.423 90 Q N 0.602 120.162 119.800 -0.399 0.000 2.226 90 Q HA 0.552 4.893 4.340 0.001 0.000 0.256 90 Q C -0.151 175.639 176.000 -0.351 0.000 0.962 90 Q CA -0.360 55.224 55.803 -0.365 0.000 0.887 90 Q CB 1.771 30.356 28.738 -0.254 0.000 1.282 90 Q HN 0.558 nan 8.270 nan 0.000 0.449 91 S N -0.204 115.308 115.700 -0.314 0.000 2.819 91 S HA 0.151 4.622 4.470 0.001 0.000 0.249 91 S C 0.436 175.038 174.600 0.004 0.000 1.030 91 S CA -0.071 57.893 58.200 -0.393 0.000 1.052 91 S CB -0.220 62.727 63.200 -0.422 0.000 1.017 91 S HN 0.681 nan 8.310 nan 0.000 0.576 92 N N 2.045 120.761 118.700 0.026 0.000 2.416 92 N HA 0.129 4.870 4.740 0.001 0.000 0.177 92 N C 0.104 175.710 175.510 0.160 0.000 1.036 92 N CA 0.630 53.738 53.050 0.097 0.000 0.901 92 N CB 0.380 38.899 38.487 0.054 0.000 0.976 92 N HN 0.392 nan 8.380 nan 0.000 0.444 93 S N -0.825 114.993 115.700 0.197 0.000 2.557 93 S HA 0.254 4.725 4.470 0.001 0.000 0.291 93 S C -1.850 172.931 174.600 0.301 0.000 1.116 93 S CA -0.859 57.462 58.200 0.201 0.000 0.992 93 S CB 0.247 63.505 63.200 0.097 0.000 1.028 93 S HN 0.306 nan 8.310 nan 0.000 0.484 94 W N 7.401 128.734 121.300 0.055 0.000 2.361 94 W HA 0.455 5.115 4.660 0.001 0.000 0.309 94 W C -2.446 174.047 176.519 -0.044 0.000 1.122 94 W CA -2.041 55.271 57.345 -0.054 0.000 1.208 94 W CB 1.274 30.662 29.460 -0.119 0.000 1.246 94 W HN 0.578 nan 8.180 nan 0.000 0.490 95 P HA 0.116 nan 4.420 nan 0.000 0.279 95 P C -0.956 176.017 177.300 -0.545 0.000 1.239 95 P CA -0.079 62.135 63.100 -1.477 0.000 0.789 95 P CB 0.966 31.953 31.700 -1.187 0.000 0.933 96 Y N 1.113 121.122 120.300 -0.486 0.000 2.702 96 Y HA 0.199 4.750 4.550 0.001 0.000 0.336 96 Y C 1.561 177.251 175.900 -0.350 0.000 1.235 96 Y CA -0.028 57.919 58.100 -0.254 0.000 1.492 96 Y CB -0.398 37.980 38.460 -0.137 0.000 1.308 96 Y HN 0.379 nan 8.280 nan 0.000 0.589 97 T N 0.390 114.833 114.554 -0.184 0.000 2.909 97 T HA 0.745 5.095 4.350 0.001 0.000 0.299 97 T C -0.991 173.515 174.700 -0.324 0.000 1.073 97 T CA -0.933 61.048 62.100 -0.198 0.000 0.999 97 T CB 1.311 70.113 68.868 -0.109 0.000 1.098 97 T HN 0.175 nan 8.240 nan 0.000 0.477 98 F N 0.623 120.534 119.950 -0.065 0.000 2.470 98 F HA 0.704 5.231 4.527 0.001 0.000 0.329 98 F C 1.368 177.163 175.800 -0.009 0.000 1.072 98 F CA -0.358 57.608 58.000 -0.056 0.000 0.989 98 F CB 1.445 40.378 39.000 -0.111 0.000 1.193 98 F HN 1.012 nan 8.300 nan 0.000 0.481 99 G N 0.081 109.035 108.800 0.257 0.000 2.611 99 G HA2 0.380 4.341 3.960 0.001 0.000 0.273 99 G HA3 0.380 4.341 3.960 0.001 0.000 0.273 99 G C 0.850 175.918 174.900 0.281 0.000 1.305 99 G CA -0.228 44.986 45.100 0.190 0.000 1.010 99 G HN 0.913 nan 8.290 nan 0.000 0.509 100 G N -1.698 107.226 108.800 0.207 0.000 3.088 100 G HA2 0.530 4.490 3.960 0.001 0.000 0.217 100 G HA3 0.530 4.490 3.960 0.001 0.000 0.217 100 G C 0.874 175.896 174.900 0.203 0.000 1.159 100 G CA 0.850 46.076 45.100 0.210 0.000 0.760 100 G HN 1.894 nan 8.290 nan 0.000 0.550 101 G N -1.020 107.861 108.800 0.135 0.000 2.733 101 G HA2 0.083 4.044 3.960 0.001 0.000 0.686 101 G HA3 0.083 4.044 3.960 0.001 0.000 0.686 101 G C -0.526 174.320 174.900 -0.090 0.000 1.373 101 G CA -0.323 44.642 45.100 -0.225 0.000 0.838 101 G HN 0.617 nan 8.290 nan 0.000 0.588 102 T N 1.170 115.667 114.554 -0.094 0.000 2.861 102 T HA 0.571 4.922 4.350 0.001 0.000 0.287 102 T C 0.072 174.774 174.700 0.003 0.000 1.003 102 T CA -0.577 61.522 62.100 -0.002 0.000 0.977 102 T CB 1.780 70.687 68.868 0.064 0.000 0.996 102 T HN 0.737 nan 8.240 nan 0.000 0.448 103 K N 3.144 123.546 120.400 0.004 0.000 2.263 103 K HA 0.465 4.786 4.320 0.001 0.000 0.272 103 K C -0.902 175.714 176.600 0.027 0.000 1.033 103 K CA -0.775 55.524 56.287 0.020 0.000 0.884 103 K CB 0.470 32.965 32.500 -0.008 0.000 1.107 103 K HN 0.296 nan 8.250 nan 0.000 0.460 104 L N 5.048 126.330 121.223 0.098 0.000 2.352 104 L HA 0.286 4.627 4.340 0.001 0.000 0.272 104 L C -0.724 176.078 176.870 -0.114 0.000 1.109 104 L CA 0.282 55.152 54.840 0.051 0.000 0.952 104 L CB 0.292 42.478 42.059 0.211 0.000 1.314 104 L HN 0.700 nan 8.230 nan 0.000 0.427 105 E N 2.525 122.553 120.200 -0.288 0.000 2.254 105 E HA 0.438 4.789 4.350 0.001 0.000 0.258 105 E C -0.541 175.576 176.600 -0.804 0.000 1.033 105 E CA -0.958 55.151 56.400 -0.485 0.000 0.893 105 E CB 2.243 31.805 29.700 -0.230 0.000 1.204 105 E HN 0.584 nan 8.360 nan 0.000 0.425 106 I N -0.636 119.502 120.570 -0.720 0.000 2.499 106 I HA 0.295 4.466 4.170 0.001 0.000 0.296 106 I C -0.131 175.857 176.117 -0.215 0.000 0.992 106 I CA -0.454 60.550 61.300 -0.494 0.000 1.297 106 I CB 0.888 38.773 38.000 -0.192 0.000 1.410 106 I HN 0.285 nan 8.210 nan 0.000 0.507 107 K N 0.000 120.318 120.400 -0.136 0.000 2.780 107 K HA 0.000 4.321 4.320 0.001 0.000 0.191 107 K CA 0.000 56.243 56.287 -0.074 0.000 0.838 107 K CB 0.000 32.471 32.500 -0.049 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543