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 1woc_1_D DATA FIRST_RESID 2 DATA SEQUENCE TNRLVLSGTV CRAPLRKVSP SGIPHCQFVL EHRSVQEEAG FHRQAWCQXP DATA SEQUENCE VIVSGHENQA ITHSITVGSR ITVQGFISCH KAKNGLSKXV LHAEQIELI 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.696 174.700 -0.006 0.000 1.109 2 T CA 0.000 62.090 62.100 -0.017 0.000 1.349 2 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 3 N N 2.221 120.926 118.700 0.007 0.000 2.664 3 N HA 0.313 5.053 4.740 0.001 0.000 0.268 3 N C -1.277 174.284 175.510 0.086 0.000 1.222 3 N CA -0.508 52.569 53.050 0.045 0.000 0.805 3 N CB 1.179 39.696 38.487 0.049 0.000 1.399 3 N HN 0.723 nan 8.380 nan 0.000 0.547 4 R N 3.444 123.982 120.500 0.064 0.000 2.510 4 R HA 0.435 4.776 4.340 0.001 0.000 0.287 4 R C -1.862 174.460 176.300 0.037 0.000 1.084 4 R CA -0.670 55.469 56.100 0.066 0.000 0.934 4 R CB 1.013 31.341 30.300 0.047 0.000 1.201 4 R HN 0.351 nan 8.270 nan 0.000 0.431 5 L N 4.731 125.972 121.223 0.031 0.000 2.346 5 L HA 0.593 4.934 4.340 0.001 0.000 0.276 5 L C -1.599 175.264 176.870 -0.011 0.000 1.006 5 L CA -0.562 54.275 54.840 -0.005 0.000 0.817 5 L CB 2.228 44.272 42.059 -0.026 0.000 1.272 5 L HN 0.388 nan 8.230 nan 0.000 0.421 6 V N 6.124 126.025 119.914 -0.021 0.000 2.376 6 V HA 0.568 4.689 4.120 0.001 0.000 0.287 6 V C -0.867 175.206 176.094 -0.035 0.000 1.015 6 V CA -0.444 61.848 62.300 -0.014 0.000 0.834 6 V CB 1.403 33.225 31.823 -0.000 0.000 1.001 6 V HN 0.677 nan 8.190 nan 0.000 0.428 7 L N 5.373 126.577 121.223 -0.031 0.000 2.436 7 L HA 0.834 5.174 4.340 0.001 0.000 0.268 7 L C 0.069 176.961 176.870 0.036 0.000 0.974 7 L CA 0.157 54.970 54.840 -0.046 0.000 0.826 7 L CB 2.485 44.480 42.059 -0.107 0.000 1.291 7 L HN 0.728 nan 8.230 nan 0.000 0.406 8 S N 2.563 118.335 115.700 0.121 0.000 2.638 8 S HA 1.055 5.525 4.470 0.001 0.000 0.298 8 S C -0.138 174.572 174.600 0.184 0.000 1.111 8 S CA 0.034 58.315 58.200 0.134 0.000 1.027 8 S CB 1.878 65.144 63.200 0.110 0.000 1.064 8 S HN 1.305 nan 8.310 nan 0.000 0.525 9 G N -0.069 108.789 108.800 0.097 0.000 2.335 9 G HA2 0.455 4.415 3.960 0.001 0.000 0.291 9 G HA3 0.455 4.415 3.960 0.001 0.000 0.291 9 G C -1.117 173.808 174.900 0.041 0.000 1.261 9 G CA -0.032 45.106 45.100 0.064 0.000 0.871 9 G HN 1.159 nan 8.290 nan 0.000 0.491 10 T N -0.679 113.897 114.554 0.037 0.000 2.824 10 T HA 0.530 4.880 4.350 0.001 0.000 0.282 10 T C -0.054 174.670 174.700 0.039 0.000 0.993 10 T CA -0.364 61.750 62.100 0.024 0.000 0.967 10 T CB 1.224 70.102 68.868 0.017 0.000 0.960 10 T HN 0.960 nan 8.240 nan 0.000 0.441 11 V N 5.860 125.780 119.914 0.010 0.000 2.458 11 V HA 0.059 4.180 4.120 0.001 0.000 0.287 11 V C 1.752 177.867 176.094 0.035 0.000 1.009 11 V CA 0.034 62.347 62.300 0.022 0.000 1.091 11 V CB -0.506 31.229 31.823 -0.146 0.000 0.960 11 V HN 1.146 nan 8.190 nan 0.000 0.476 12 C N 3.527 122.872 119.300 0.075 0.000 2.855 12 C HA 0.607 5.068 4.460 0.001 0.000 0.279 12 C C 0.718 175.746 174.990 0.063 0.000 1.270 12 C CA -0.670 58.388 59.018 0.066 0.000 1.702 12 C CB -1.198 26.592 27.740 0.084 0.000 1.949 12 C HN 0.861 nan 8.230 nan 0.000 0.618 13 R N 0.826 121.371 120.500 0.075 0.000 2.522 13 R HA 0.570 4.910 4.340 0.001 0.000 0.283 13 R C -0.393 175.950 176.300 0.072 0.000 1.074 13 R CA -0.088 56.053 56.100 0.068 0.000 0.925 13 R CB 1.201 31.544 30.300 0.071 0.000 1.205 13 R HN 0.287 nan 8.270 nan 0.000 0.436 14 A N 5.339 128.183 122.820 0.041 0.000 2.565 14 A HA 0.236 4.557 4.320 0.001 0.000 0.237 14 A C -2.102 175.518 177.584 0.060 0.000 1.053 14 A CA -0.605 51.448 52.037 0.027 0.000 0.755 14 A CB -0.318 18.693 19.000 0.018 0.000 0.980 14 A HN 0.536 nan 8.150 nan 0.000 0.506 15 P HA 0.237 nan 4.420 nan 0.000 0.268 15 P C -0.915 176.431 177.300 0.077 0.000 1.204 15 P CA 0.072 63.237 63.100 0.108 0.000 0.768 15 P CB 0.383 32.105 31.700 0.037 0.000 0.842 16 L N 4.872 126.144 121.223 0.082 0.000 2.296 16 L HA 0.419 4.760 4.340 0.001 0.000 0.286 16 L C 0.727 177.630 176.870 0.055 0.000 1.023 16 L CA 0.090 54.960 54.840 0.051 0.000 0.812 16 L CB 0.966 43.043 42.059 0.029 0.000 1.223 16 L HN 0.249 nan 8.230 nan 0.000 0.421 17 R N 3.558 124.090 120.500 0.054 0.000 2.664 17 R HA 0.803 5.143 4.340 0.001 0.000 0.286 17 R C -0.895 175.444 176.300 0.065 0.000 0.967 17 R CA -0.977 55.160 56.100 0.061 0.000 0.933 17 R CB 2.287 32.626 30.300 0.065 0.000 1.146 17 R HN 0.507 nan 8.270 nan 0.000 0.468 18 K N 0.778 121.228 120.400 0.084 0.000 2.579 18 K HA 0.446 4.766 4.320 0.001 0.000 0.284 18 K C -1.517 175.147 176.600 0.106 0.000 0.990 18 K CA -0.876 55.464 56.287 0.089 0.000 0.880 18 K CB 2.650 35.204 32.500 0.090 0.000 1.488 18 K HN 0.154 nan 8.250 nan 0.000 0.425 19 V N 1.645 121.615 119.914 0.092 0.000 2.483 19 V HA 0.229 4.350 4.120 0.001 0.000 0.297 19 V C 0.033 176.190 176.094 0.105 0.000 1.027 19 V CA -0.804 61.544 62.300 0.079 0.000 0.855 19 V CB 1.568 33.420 31.823 0.049 0.000 0.995 19 V HN 0.952 nan 8.190 nan 0.000 0.424 20 S N 5.169 120.957 115.700 0.145 0.000 2.584 20 S HA 0.258 4.728 4.470 0.001 0.000 0.270 20 S C -1.487 173.164 174.600 0.085 0.000 1.346 20 S CA -0.554 57.730 58.200 0.140 0.000 1.018 20 S CB 0.845 64.160 63.200 0.192 0.000 0.899 20 S HN 0.544 nan 8.310 nan 0.000 0.542 21 P HA -0.154 nan 4.420 nan 0.000 0.217 21 P C 1.639 178.968 177.300 0.049 0.000 1.151 21 P CA 1.892 65.022 63.100 0.050 0.000 0.849 21 P CB -0.214 31.512 31.700 0.043 0.000 0.787 22 S N -2.596 113.137 115.700 0.055 0.000 2.522 22 S HA 0.173 4.643 4.470 0.001 0.000 0.227 22 S C 1.676 176.312 174.600 0.061 0.000 0.986 22 S CA 0.800 59.031 58.200 0.051 0.000 0.929 22 S CB -0.903 62.326 63.200 0.047 0.000 0.769 22 S HN 0.315 nan 8.310 nan 0.000 0.529 23 G N 1.540 110.380 108.800 0.067 0.000 2.184 23 G HA2 -0.192 3.768 3.960 0.001 0.000 0.206 23 G HA3 -0.192 3.768 3.960 0.001 0.000 0.206 23 G C 0.055 175.022 174.900 0.111 0.000 0.995 23 G CA -0.258 44.891 45.100 0.082 0.000 0.651 23 G HN 0.995 nan 8.290 nan 0.000 0.511 24 I N 0.296 120.901 120.570 0.058 0.000 2.471 24 I HA 0.572 4.742 4.170 0.001 0.000 0.286 24 I C -1.998 174.011 176.117 -0.180 0.000 1.079 24 I CA -2.203 59.076 61.300 -0.036 0.000 1.398 24 I CB 1.086 39.015 38.000 -0.118 0.000 1.403 24 I HN -0.050 nan 8.210 nan 0.000 0.530 25 P HA 0.268 nan 4.420 nan 0.000 0.284 25 P C -1.243 175.829 177.300 -0.379 0.000 1.253 25 P CA 0.072 63.080 63.100 -0.154 0.000 0.800 25 P CB 0.935 32.625 31.700 -0.017 0.000 0.961 26 H N 0.775 119.865 119.070 0.034 0.000 2.667 26 H HA 0.310 4.867 4.556 0.001 0.000 0.353 26 H C -0.594 174.732 175.328 -0.003 0.000 1.072 26 H CA -0.410 55.643 56.048 0.008 0.000 1.214 26 H CB 1.919 31.681 29.762 -0.001 0.000 1.600 26 H HN 0.469 nan 8.280 nan 0.000 0.527 27 C N 4.408 123.771 119.300 0.106 0.000 2.346 27 C HA 0.460 4.920 4.460 0.001 0.000 0.326 27 C C -0.890 174.135 174.990 0.059 0.000 1.224 27 C CA -0.347 58.718 59.018 0.079 0.000 1.408 27 C CB 0.104 27.880 27.740 0.060 0.000 2.089 27 C HN 0.817 nan 8.230 nan 0.000 0.456 28 Q N 4.875 124.701 119.800 0.043 0.000 2.337 28 Q HA 0.822 5.162 4.340 0.001 0.000 0.266 28 Q C -0.832 175.205 176.000 0.062 0.000 1.023 28 Q CA -0.378 55.380 55.803 -0.075 0.000 0.829 28 Q CB 2.334 31.000 28.738 -0.121 0.000 1.306 28 Q HN 0.797 nan 8.270 nan 0.000 0.449 29 F N -1.918 117.982 119.950 -0.084 0.000 2.923 29 F HA 0.834 5.361 4.527 0.000 0.000 0.323 29 F C -1.479 174.276 175.800 -0.076 0.000 1.189 29 F CA -1.304 56.656 58.000 -0.066 0.000 0.930 29 F CB 0.734 39.702 39.000 -0.054 0.000 1.414 29 F HN 0.191 nan 8.300 nan 0.000 0.496 30 V N 1.884 121.923 119.914 0.209 0.000 2.588 30 V HA 0.568 4.688 4.120 0.001 0.000 0.304 30 V C -1.339 174.866 176.094 0.185 0.000 1.042 30 V CA -0.610 61.725 62.300 0.058 0.000 0.877 30 V CB 1.682 33.522 31.823 0.028 0.000 0.996 30 V HN 0.758 nan 8.190 nan 0.000 0.425 31 L N 3.927 125.196 121.223 0.077 0.000 2.298 31 L HA 0.569 4.909 4.340 0.001 0.000 0.284 31 L C -0.058 176.818 176.870 0.010 0.000 1.013 31 L CA 0.052 54.958 54.840 0.108 0.000 0.824 31 L CB 1.394 43.523 42.059 0.116 0.000 1.221 31 L HN 0.833 nan 8.230 nan 0.000 0.418 32 E N 4.619 124.837 120.200 0.030 0.000 2.146 32 E HA 0.197 4.547 4.350 0.001 0.000 0.282 32 E C -1.281 175.331 176.600 0.019 0.000 0.989 32 E CA -0.488 55.904 56.400 -0.012 0.000 0.799 32 E CB 0.535 30.285 29.700 0.084 0.000 1.088 32 E HN 0.679 nan 8.360 nan 0.000 0.397 33 H N 5.181 124.158 119.070 -0.155 0.000 2.524 33 H HA 0.534 5.091 4.556 0.001 0.000 0.353 33 H C -1.119 174.201 175.328 -0.014 0.000 1.136 33 H CA -0.691 55.309 56.048 -0.079 0.000 1.193 33 H CB 1.158 30.856 29.762 -0.106 0.000 1.558 33 H HN 0.617 nan 8.280 nan 0.000 0.515 34 R N 2.299 122.417 120.500 -0.636 0.000 2.548 34 R HA 0.407 4.747 4.340 0.001 0.000 0.280 34 R C -1.422 174.607 176.300 -0.451 0.000 1.061 34 R CA -0.662 55.282 56.100 -0.261 0.000 0.915 34 R CB 2.107 32.414 30.300 0.012 0.000 1.210 34 R HN 0.883 nan 8.270 nan 0.000 0.442 35 S N -0.166 115.439 115.700 -0.158 0.000 2.611 35 S HA 0.329 4.799 4.470 0.001 0.000 0.270 35 S C -1.336 173.258 174.600 -0.009 0.000 1.131 35 S CA -0.923 57.235 58.200 -0.070 0.000 0.826 35 S CB 1.434 64.633 63.200 -0.002 0.000 1.095 35 S HN 0.163 nan 8.310 nan 0.000 0.461 36 V N 2.724 122.610 119.914 -0.048 0.000 2.383 36 V HA 0.553 4.673 4.120 0.001 0.000 0.275 36 V C -0.344 175.709 176.094 -0.067 0.000 1.036 36 V CA -0.319 61.904 62.300 -0.129 0.000 0.889 36 V CB 1.145 32.857 31.823 -0.186 0.000 0.985 36 V HN 0.803 nan 8.190 nan 0.000 0.459 37 Q N 2.655 122.415 119.800 -0.067 0.000 2.297 37 Q HA 0.500 4.840 4.340 0.001 0.000 0.268 37 Q C -0.494 175.497 176.000 -0.015 0.000 1.045 37 Q CA -0.605 55.188 55.803 -0.017 0.000 0.861 37 Q CB 2.754 31.497 28.738 0.009 0.000 1.344 37 Q HN 0.822 nan 8.270 nan 0.000 0.452 38 E N 1.208 121.419 120.200 0.018 0.000 2.113 38 E HA 0.191 4.541 4.350 0.001 0.000 0.273 38 E C -1.095 175.540 176.600 0.060 0.000 0.924 38 E CA -0.049 56.380 56.400 0.048 0.000 0.764 38 E CB 0.844 30.573 29.700 0.049 0.000 1.104 38 E HN 0.448 nan 8.360 nan 0.000 0.406 39 E N 3.695 123.951 120.200 0.094 0.000 2.183 39 E HA 0.357 4.707 4.350 0.001 0.000 0.250 39 E C -0.165 176.502 176.600 0.112 0.000 0.901 39 E CA 0.243 56.700 56.400 0.093 0.000 0.741 39 E CB 0.682 30.440 29.700 0.097 0.000 1.182 39 E HN 0.783 nan 8.360 nan 0.000 0.425 40 A N 3.408 126.272 122.820 0.073 0.000 3.132 40 A HA -0.215 4.106 4.320 0.001 0.000 0.266 40 A C 0.919 178.534 177.584 0.052 0.000 1.216 40 A CA 1.107 53.176 52.037 0.054 0.000 0.985 40 A CB -2.162 16.867 19.000 0.048 0.000 1.102 40 A HN 1.466 nan 8.150 nan 0.000 0.833 41 G N -2.921 105.932 108.800 0.087 0.000 2.859 41 G HA2 0.330 4.290 3.960 0.001 0.000 0.251 41 G HA3 0.330 4.290 3.960 0.001 0.000 0.251 41 G C -0.539 174.458 174.900 0.162 0.000 0.978 41 G CA 0.135 45.285 45.100 0.084 0.000 1.270 41 G HN 1.883 nan 8.290 nan 0.000 0.601 42 F N -0.523 119.453 119.950 0.044 0.000 2.900 42 F HA 0.401 4.929 4.527 0.001 0.000 0.321 42 F C 1.231 177.087 175.800 0.094 0.000 1.160 42 F CA -0.927 57.115 58.000 0.069 0.000 0.890 42 F CB 0.901 39.938 39.000 0.062 0.000 1.334 42 F HN 0.325 nan 8.300 nan 0.000 0.459 43 H N 1.824 120.962 119.070 0.113 0.000 2.716 43 H HA 0.088 4.645 4.556 0.001 0.000 0.303 43 H C 0.074 175.341 175.328 -0.102 0.000 1.022 43 H CA 2.732 58.738 56.048 -0.069 0.000 1.149 43 H CB 0.047 29.691 29.762 -0.197 0.000 1.499 43 H HN 0.484 nan 8.280 nan 0.000 0.698 44 R N -0.107 120.258 120.500 -0.225 0.000 1.592 44 R HA -0.175 4.166 4.340 0.001 0.000 0.402 44 R C -1.682 174.485 176.300 -0.221 0.000 1.261 44 R CA 0.725 56.714 56.100 -0.185 0.000 0.987 44 R CB -1.541 28.701 30.300 -0.096 0.000 3.043 44 R HN 0.612 nan 8.270 nan 0.000 0.493 45 Q N 3.711 123.447 119.800 -0.106 0.000 2.390 45 Q HA 0.693 5.033 4.340 0.001 0.000 0.249 45 Q C -0.719 175.314 176.000 0.055 0.000 0.996 45 Q CA 0.331 56.104 55.803 -0.050 0.000 0.899 45 Q CB 1.463 30.212 28.738 0.019 0.000 1.216 45 Q HN 0.665 nan 8.270 nan 0.000 0.465 46 A N 4.229 127.101 122.820 0.086 0.000 2.328 46 A HA 0.632 4.952 4.320 0.001 0.000 0.284 46 A C -1.303 176.464 177.584 0.306 0.000 1.160 46 A CA -0.359 51.780 52.037 0.171 0.000 0.818 46 A CB 0.134 19.231 19.000 0.161 0.000 1.087 46 A HN 0.835 nan 8.150 nan 0.000 0.504 47 W N 2.381 123.742 121.300 0.101 0.000 3.296 47 W HA 0.516 5.176 4.660 0.001 0.000 0.314 47 W C -1.152 175.421 176.519 0.090 0.000 1.238 47 W CA -0.382 57.028 57.345 0.109 0.000 1.193 47 W CB 1.506 30.990 29.460 0.041 0.000 1.383 47 W HN 1.335 nan 8.180 nan 0.000 0.545 48 C N 3.401 121.944 119.300 -1.261 0.000 3.289 48 C HA 0.703 5.163 4.460 0.001 0.000 0.354 48 C C -1.070 173.246 174.990 -1.123 0.000 1.201 48 C CA -0.782 57.434 59.018 -1.336 0.000 1.199 48 C CB 1.340 28.761 27.740 -0.532 0.000 1.511 48 C HN 0.864 nan 8.230 nan 0.000 0.506 52 V N 1.842 121.411 119.914 -0.575 0.000 2.760 52 V HA 0.729 4.849 4.120 0.001 0.000 0.309 52 V C -0.494 175.144 176.094 -0.761 0.000 1.077 52 V CA -0.529 61.328 62.300 -0.740 0.000 0.910 52 V CB 1.909 33.094 31.823 -1.063 0.000 1.008 52 V HN 0.638 nan 8.190 nan 0.000 0.424 53 I N 2.760 122.976 120.570 -0.591 0.000 2.545 53 I HA 0.851 5.022 4.170 0.001 0.000 0.292 53 I C -0.774 175.188 176.117 -0.258 0.000 1.040 53 I CA -0.660 60.389 61.300 -0.417 0.000 1.068 53 I CB 2.239 39.975 38.000 -0.438 0.000 1.251 53 I HN 0.235 nan 8.210 nan 0.000 0.424 54 V N 4.863 124.722 119.914 -0.091 0.000 2.350 54 V HA 0.595 4.716 4.120 0.001 0.000 0.285 54 V C 0.005 176.135 176.094 0.060 0.000 1.014 54 V CA -0.205 62.095 62.300 -0.000 0.000 0.831 54 V CB 0.784 32.636 31.823 0.050 0.000 1.000 54 V HN 0.893 nan 8.190 nan 0.000 0.433 55 S N 2.939 118.695 115.700 0.094 0.000 2.501 55 S HA 0.948 5.418 4.470 0.001 0.000 0.301 55 S C 0.320 174.920 174.600 0.002 0.000 1.096 55 S CA -0.073 58.176 58.200 0.083 0.000 1.063 55 S CB 1.762 65.135 63.200 0.289 0.000 1.042 55 S HN 1.642 nan 8.310 nan 0.000 0.494 56 G N 1.184 109.928 108.800 -0.093 0.000 2.629 56 G HA2 -0.108 3.852 3.960 0.001 0.000 0.686 56 G HA3 -0.108 3.852 3.960 0.001 0.000 0.686 56 G C -0.120 174.813 174.900 0.055 0.000 1.232 56 G CA -0.554 44.507 45.100 -0.065 0.000 0.803 56 G HN 0.838 nan 8.290 nan 0.000 0.638 57 H N 0.573 119.624 119.070 -0.031 0.000 2.269 57 H HA 0.010 4.567 4.556 0.001 0.000 0.299 57 H C 1.187 176.514 175.328 -0.001 0.000 1.058 57 H CA 1.122 57.161 56.048 -0.015 0.000 1.246 57 H CB 0.107 29.865 29.762 -0.007 0.000 1.376 57 H HN 0.543 nan 8.280 nan 0.000 0.503 58 E N 1.354 121.642 120.200 0.147 0.000 1.855 58 E HA -0.038 4.312 4.350 0.001 0.000 0.259 58 E C -0.162 176.473 176.600 0.058 0.000 1.229 58 E CA 0.166 56.616 56.400 0.082 0.000 1.042 58 E CB -0.114 29.622 29.700 0.060 0.000 1.079 58 E HN 0.476 nan 8.360 nan 0.000 0.434 59 N N 1.504 120.236 118.700 0.054 0.000 2.455 59 N HA -0.150 4.590 4.740 0.001 0.000 0.329 59 N C 1.138 176.664 175.510 0.026 0.000 1.589 59 N CA 0.057 53.131 53.050 0.040 0.000 3.098 59 N CB -0.258 38.255 38.487 0.042 0.000 1.626 59 N HN 0.113 nan 8.380 nan 0.000 1.125 60 Q N 1.400 121.214 119.800 0.023 0.000 2.311 60 Q HA 0.305 4.645 4.340 0.001 0.000 0.203 60 Q C 1.806 177.776 176.000 -0.049 0.000 0.954 60 Q CA 1.627 57.416 55.803 -0.025 0.000 0.885 60 Q CB 0.083 28.816 28.738 -0.009 0.000 0.963 60 Q HN 0.456 nan 8.270 nan 0.000 0.471 61 A N 0.925 123.762 122.820 0.028 0.000 1.849 61 A HA -0.237 4.084 4.320 0.001 0.000 0.217 61 A C 2.037 179.651 177.584 0.051 0.000 1.202 61 A CA 1.673 53.757 52.037 0.078 0.000 0.629 61 A CB -1.073 17.967 19.000 0.065 0.000 0.834 61 A HN 0.579 nan 8.150 nan 0.000 0.447 62 I N -0.616 119.965 120.570 0.019 0.000 2.530 62 I HA -0.217 3.953 4.170 0.001 0.000 0.257 62 I C 2.191 178.287 176.117 -0.035 0.000 1.179 62 I CA 1.869 63.171 61.300 0.004 0.000 1.440 62 I CB -0.212 37.791 38.000 0.004 0.000 1.087 62 I HN 0.341 nan 8.210 nan 0.000 0.440 63 T N 0.251 114.755 114.554 -0.083 0.000 2.759 63 T HA -0.220 4.130 4.350 0.001 0.000 0.269 63 T C 1.667 176.251 174.700 -0.193 0.000 1.042 63 T CA 1.518 63.523 62.100 -0.157 0.000 1.140 63 T CB -0.364 68.378 68.868 -0.211 0.000 0.864 63 T HN 0.495 nan 8.240 nan 0.000 0.455 64 H N 0.680 119.737 119.070 -0.021 0.000 2.521 64 H HA 0.123 4.679 4.556 0.001 0.000 0.286 64 H C 2.098 177.400 175.328 -0.043 0.000 1.034 64 H CA 0.790 56.821 56.048 -0.028 0.000 1.278 64 H CB -0.084 29.668 29.762 -0.017 0.000 1.386 64 H HN 0.291 nan 8.280 nan 0.000 0.567 65 S N 0.483 116.208 115.700 0.043 0.000 2.671 65 S HA 0.171 4.641 4.470 0.001 0.000 0.220 65 S C 0.836 175.403 174.600 -0.056 0.000 0.951 65 S CA 0.017 58.218 58.200 0.000 0.000 0.932 65 S CB 0.205 63.404 63.200 -0.002 0.000 0.777 65 S HN 0.173 nan 8.310 nan 0.000 0.508 66 I N 1.250 121.758 120.570 -0.103 0.000 2.404 66 I HA 0.426 4.597 4.170 0.001 0.000 0.293 66 I C 0.169 176.179 176.117 -0.178 0.000 0.992 66 I CA -0.196 60.986 61.300 -0.196 0.000 1.149 66 I CB 2.039 39.815 38.000 -0.374 0.000 1.315 66 I HN -0.039 nan 8.210 nan 0.000 0.446 67 T N 4.256 118.713 114.554 -0.161 0.000 2.841 67 T HA 0.433 4.784 4.350 0.001 0.000 0.296 67 T C -0.696 173.938 174.700 -0.110 0.000 1.166 67 T CA -0.414 61.618 62.100 -0.112 0.000 1.007 67 T CB 1.669 70.500 68.868 -0.061 0.000 1.253 67 T HN 0.152 nan 8.240 nan 0.000 0.511 68 V N 2.606 122.480 119.914 -0.066 0.000 2.720 68 V HA 0.377 4.498 4.120 0.001 0.000 0.307 68 V C 1.925 177.996 176.094 -0.038 0.000 1.071 68 V CA 1.985 64.260 62.300 -0.041 0.000 1.199 68 V CB 0.377 32.192 31.823 -0.014 0.000 0.900 68 V HN 1.417 nan 8.190 nan 0.000 0.494 69 G N 3.836 112.618 108.800 -0.030 0.000 2.241 69 G HA2 -0.257 3.703 3.960 0.001 0.000 0.244 69 G HA3 -0.257 3.703 3.960 0.001 0.000 0.244 69 G C 0.449 175.327 174.900 -0.036 0.000 0.998 69 G CA 0.149 45.235 45.100 -0.023 0.000 0.621 69 G HN 0.790 nan 8.290 nan 0.000 0.519 70 S N 0.855 116.516 115.700 -0.064 0.000 2.549 70 S HA 0.493 4.963 4.470 0.001 0.000 0.286 70 S C 0.559 175.126 174.600 -0.055 0.000 1.314 70 S CA 0.064 58.220 58.200 -0.073 0.000 1.062 70 S CB 0.965 64.091 63.200 -0.124 0.000 0.865 70 S HN 0.469 nan 8.310 nan 0.000 0.498 71 R N 2.473 122.952 120.500 -0.035 0.000 2.207 71 R HA 0.585 4.926 4.340 0.001 0.000 0.334 71 R C 0.114 176.405 176.300 -0.014 0.000 1.013 71 R CA -0.207 55.883 56.100 -0.016 0.000 0.858 71 R CB 0.040 30.335 30.300 -0.009 0.000 1.094 71 R HN 0.693 nan 8.270 nan 0.000 0.457 72 I N -2.482 118.089 120.570 0.001 0.000 3.191 72 I HA 0.685 4.855 4.170 0.001 0.000 0.313 72 I C -0.887 175.255 176.117 0.042 0.000 1.193 72 I CA -0.761 60.547 61.300 0.013 0.000 0.968 72 I CB 2.963 40.965 38.000 0.003 0.000 1.262 72 I HN 0.240 nan 8.210 nan 0.000 0.456 73 T N 2.326 116.906 114.554 0.043 0.000 2.879 73 T HA 0.609 4.960 4.350 0.001 0.000 0.290 73 T C -0.746 173.983 174.700 0.049 0.000 0.993 73 T CA -0.402 61.727 62.100 0.048 0.000 0.975 73 T CB 1.916 70.807 68.868 0.038 0.000 0.981 73 T HN 0.441 nan 8.240 nan 0.000 0.439 74 V N 3.448 123.390 119.914 0.047 0.000 2.628 74 V HA 0.596 4.717 4.120 0.001 0.000 0.306 74 V C -0.257 175.845 176.094 0.013 0.000 1.045 74 V CA -0.823 61.500 62.300 0.037 0.000 0.905 74 V CB 1.908 33.753 31.823 0.037 0.000 0.997 74 V HN 0.838 nan 8.190 nan 0.000 0.436 75 Q N 1.964 121.773 119.800 0.016 0.000 2.321 75 Q HA 0.718 5.058 4.340 0.001 0.000 0.270 75 Q C -0.303 175.709 176.000 0.021 0.000 1.032 75 Q CA -0.084 55.730 55.803 0.018 0.000 0.784 75 Q CB 2.019 30.774 28.738 0.028 0.000 1.264 75 Q HN 1.026 nan 8.270 nan 0.000 0.448 76 G N 2.113 110.926 108.800 0.023 0.000 2.500 76 G HA2 0.432 4.392 3.960 0.001 0.000 0.299 76 G HA3 0.432 4.392 3.960 0.001 0.000 0.299 76 G C -1.817 173.146 174.900 0.106 0.000 1.242 76 G CA -0.585 44.541 45.100 0.042 0.000 0.859 76 G HN 0.611 nan 8.290 nan 0.000 0.481 77 F N 0.030 120.007 119.950 0.046 0.000 2.522 77 F HA 0.840 5.367 4.527 0.000 0.000 0.324 77 F C 0.020 175.860 175.800 0.068 0.000 1.077 77 F CA -1.711 56.305 58.000 0.027 0.000 0.944 77 F CB 1.325 40.320 39.000 -0.008 0.000 1.175 77 F HN 0.587 nan 8.300 nan 0.000 0.468 78 I N 0.733 121.412 120.570 0.181 0.000 2.488 78 I HA 0.815 4.986 4.170 0.001 0.000 0.299 78 I C -0.352 175.882 176.117 0.196 0.000 0.984 78 I CA -0.517 60.852 61.300 0.114 0.000 1.250 78 I CB 1.728 39.760 38.000 0.053 0.000 1.389 78 I HN 0.710 nan 8.210 nan 0.000 0.488 79 S N 3.715 119.521 115.700 0.176 0.000 2.550 79 S HA 0.589 5.059 4.470 0.001 0.000 0.270 79 S C -1.295 173.322 174.600 0.028 0.000 1.145 79 S CA -0.505 57.744 58.200 0.082 0.000 0.852 79 S CB 1.515 64.730 63.200 0.025 0.000 1.119 79 S HN 0.834 nan 8.310 nan 0.000 0.465 80 C N 3.365 122.611 119.300 -0.090 0.000 2.329 80 C HA 0.719 5.179 4.460 0.001 0.000 0.329 80 C C -0.725 174.162 174.990 -0.171 0.000 1.275 80 C CA -0.488 58.510 59.018 -0.033 0.000 1.726 80 C CB -0.459 27.279 27.740 -0.004 0.000 2.291 80 C HN 0.931 nan 8.230 nan 0.000 0.514 81 H N 1.025 120.106 119.070 0.019 0.000 2.495 81 H HA 0.352 4.908 4.556 0.001 0.000 0.348 81 H C 0.054 175.381 175.328 -0.001 0.000 1.113 81 H CA -0.615 55.440 56.048 0.012 0.000 1.195 81 H CB 0.781 30.547 29.762 0.008 0.000 1.521 81 H HN 0.337 nan 8.280 nan 0.000 0.509 82 K N 2.803 123.264 120.400 0.102 0.000 2.351 82 K HA 0.191 4.512 4.320 0.001 0.000 0.287 82 K C 0.352 176.986 176.600 0.056 0.000 1.068 82 K CA 0.046 56.367 56.287 0.057 0.000 0.998 82 K CB -0.260 32.260 32.500 0.034 0.000 0.968 82 K HN 0.819 nan 8.250 nan 0.000 0.464 83 A N 4.892 127.737 122.820 0.042 0.000 3.370 83 A HA -0.052 4.269 4.320 0.001 0.000 0.144 83 A C 1.588 179.178 177.584 0.010 0.000 1.018 83 A CA 1.268 53.316 52.037 0.018 0.000 1.131 83 A CB -0.139 18.866 19.000 0.009 0.000 1.121 83 A HN 0.794 nan 8.150 nan 0.000 0.590 84 K N -1.049 119.353 120.400 0.004 0.000 2.367 84 K HA -0.014 4.307 4.320 0.001 0.000 0.198 84 K C 1.445 178.048 176.600 0.006 0.000 1.132 84 K CA 0.519 56.808 56.287 0.003 0.000 0.941 84 K CB -0.171 32.328 32.500 -0.001 0.000 1.052 84 K HN 0.773 nan 8.250 nan 0.000 0.507 85 N N 0.106 118.811 118.700 0.007 0.000 2.055 85 N HA -0.058 4.682 4.740 0.001 0.000 0.199 85 N C 1.431 176.946 175.510 0.009 0.000 1.162 85 N CA 1.379 54.434 53.050 0.008 0.000 0.971 85 N CB -0.894 37.599 38.487 0.010 0.000 1.083 85 N HN 0.143 nan 8.380 nan 0.000 0.434 86 G N 0.376 109.182 108.800 0.010 0.000 2.598 86 G HA2 0.230 4.191 3.960 0.001 0.000 0.225 86 G HA3 0.230 4.191 3.960 0.001 0.000 0.225 86 G C 0.547 175.454 174.900 0.011 0.000 1.631 86 G CA -0.297 44.809 45.100 0.010 0.000 0.821 86 G HN 0.347 nan 8.290 nan 0.000 0.610 87 L N 2.207 123.437 121.223 0.012 0.000 2.473 87 L HA 0.341 4.681 4.340 0.001 0.000 0.268 87 L C 1.321 178.201 176.870 0.017 0.000 1.215 87 L CA -0.489 54.359 54.840 0.013 0.000 0.823 87 L CB 0.987 43.053 42.059 0.012 0.000 1.099 87 L HN 0.468 nan 8.230 nan 0.000 0.483 88 S N 3.229 118.941 115.700 0.020 0.000 2.587 88 S HA 0.149 4.619 4.470 0.001 0.000 0.260 88 S C -0.274 174.349 174.600 0.038 0.000 1.353 88 S CA -0.364 57.857 58.200 0.034 0.000 0.995 88 S CB 1.105 64.323 63.200 0.030 0.000 0.912 88 S HN 0.711 nan 8.310 nan 0.000 0.568 92 L N 4.032 125.112 121.223 -0.237 0.000 2.255 92 L HA 0.557 4.897 4.340 0.001 0.000 0.289 92 L C -0.083 176.544 176.870 -0.404 0.000 1.046 92 L CA 0.342 55.037 54.840 -0.242 0.000 0.816 92 L CB 0.451 42.385 42.059 -0.209 0.000 1.197 92 L HN 0.697 nan 8.230 nan 0.000 0.427 93 H N 5.367 124.103 119.070 -0.557 0.000 2.846 93 H HA 0.364 4.920 4.556 0.001 0.000 0.278 93 H C 0.159 175.197 175.328 -0.483 0.000 1.117 93 H CA -0.163 55.488 56.048 -0.663 0.000 1.406 93 H CB 0.947 29.902 29.762 -1.345 0.000 1.445 93 H HN 0.863 nan 8.280 nan 0.000 0.469 94 A N 3.526 126.222 122.820 -0.206 0.000 2.520 94 A HA 0.010 4.331 4.320 0.001 0.000 0.245 94 A C 0.964 178.547 177.584 -0.001 0.000 1.072 94 A CA 0.090 52.077 52.037 -0.085 0.000 0.761 94 A CB 0.387 19.359 19.000 -0.047 0.000 1.004 94 A HN 0.860 nan 8.150 nan 0.000 0.499 95 E N 0.052 120.274 120.200 0.036 0.000 2.367 95 E HA 0.071 4.421 4.350 0.001 0.000 0.204 95 E C -0.253 176.382 176.600 0.058 0.000 0.840 95 E CA 0.255 56.703 56.400 0.080 0.000 1.051 95 E CB 0.324 30.095 29.700 0.119 0.000 1.051 95 E HN 0.741 nan 8.360 nan 0.000 0.509 96 Q N 0.352 120.180 119.800 0.046 0.000 2.315 96 Q HA 0.500 4.841 4.340 0.001 0.000 0.273 96 Q C -1.073 174.951 176.000 0.040 0.000 1.053 96 Q CA -0.284 55.544 55.803 0.041 0.000 0.817 96 Q CB 2.922 31.683 28.738 0.038 0.000 1.326 96 Q HN 0.098 nan 8.270 nan 0.000 0.423 97 I N 1.002 121.596 120.570 0.041 0.000 2.534 97 I HA 0.305 4.475 4.170 0.001 0.000 0.288 97 I C -0.509 175.627 176.117 0.031 0.000 1.077 97 I CA -0.511 60.816 61.300 0.046 0.000 1.051 97 I CB 2.505 40.544 38.000 0.064 0.000 1.234 97 I HN 0.475 nan 8.210 nan 0.000 0.425 98 E N 4.727 124.944 120.200 0.027 0.000 2.145 98 E HA 0.228 4.578 4.350 0.001 0.000 0.270 98 E C 0.245 176.850 176.600 0.010 0.000 0.906 98 E CA -0.733 55.677 56.400 0.018 0.000 0.761 98 E CB 1.615 31.327 29.700 0.019 0.000 1.116 98 E HN 0.530 nan 8.360 nan 0.000 0.408 99 L N 5.645 126.868 121.223 -0.000 0.000 2.757 99 L HA 0.072 4.413 4.340 0.001 0.000 0.243 99 L C -0.263 176.601 176.870 -0.010 0.000 1.182 99 L CA 1.346 56.178 54.840 -0.013 0.000 0.851 99 L CB -0.841 41.208 42.059 -0.015 0.000 0.989 99 L HN 0.670 nan 8.230 nan 0.000 0.457 100 I N 0.000 120.570 120.570 0.001 0.000 2.984 100 I HA 0.000 4.170 4.170 0.001 0.000 0.288 100 I CA 0.000 61.302 61.300 0.004 0.000 1.566 100 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 100 I HN 0.000 nan 8.210 nan 0.000 0.494