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 1yqb_1_A DATA FIRST_RESID 11 DATA SEQUENCE SGLVPRGSPH LIKVTVKTPK DKEDFSVTDT CTIQQLKEEI SQRFKAHPDQ DATA SEQUENCE LVLIFAGKIL KDPDSLAQCG VRDGLTVHLV IKRQHRAM 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.600 174.600 0.000 0.000 1.055 11 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 11 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 12 G N 3.385 112.185 108.800 -0.000 0.000 2.582 12 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.288 12 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.288 12 G C 0.578 175.478 174.900 0.001 0.000 1.247 12 G CA 0.358 45.458 45.100 0.000 0.000 0.972 12 G HN 1.155 nan 8.290 nan 0.000 0.557 13 L N 0.211 121.435 121.223 0.001 0.000 2.552 13 L HA 0.223 4.562 4.340 -0.000 0.000 0.227 13 L C 0.833 177.705 176.870 0.003 0.000 1.146 13 L CA 0.094 54.935 54.840 0.002 0.000 0.858 13 L CB -0.218 41.842 42.059 0.001 0.000 0.969 13 L HN 0.231 nan 8.230 nan 0.000 0.451 14 V N 1.685 121.600 119.914 0.002 0.000 2.394 14 V HA 0.302 4.421 4.120 -0.000 0.000 0.282 14 V C -1.640 174.456 176.094 0.004 0.000 1.031 14 V CA -1.494 60.808 62.300 0.003 0.000 0.881 14 V CB 1.252 33.076 31.823 0.001 0.000 0.982 14 V HN 0.064 nan 8.190 nan 0.000 0.451 15 P HA 0.216 nan 4.420 nan 0.000 0.272 15 P C 0.486 177.790 177.300 0.007 0.000 1.240 15 P CA -0.579 62.526 63.100 0.007 0.000 0.791 15 P CB 0.934 32.640 31.700 0.011 0.000 0.978 16 R N 0.300 120.803 120.500 0.006 0.000 2.115 16 R HA 0.152 4.492 4.340 -0.000 0.000 0.226 16 R C 1.144 177.447 176.300 0.007 0.000 1.100 16 R CA 0.957 57.059 56.100 0.004 0.000 0.980 16 R CB -0.773 29.529 30.300 0.003 0.000 0.875 16 R HN 0.515 nan 8.270 nan 0.000 0.445 17 G N -0.455 108.351 108.800 0.010 0.000 3.211 17 G HA2 0.484 4.443 3.960 -0.000 0.000 0.262 17 G HA3 0.484 4.443 3.960 -0.000 0.000 0.262 17 G C -1.505 173.408 174.900 0.022 0.000 1.352 17 G CA -0.559 44.549 45.100 0.013 0.000 1.004 17 G HN 0.144 nan 8.290 nan 0.000 0.559 18 S N -0.961 114.756 115.700 0.029 0.000 2.536 18 S HA 0.591 5.061 4.470 -0.000 0.000 0.271 18 S C -1.814 172.809 174.600 0.039 0.000 1.134 18 S CA -0.921 57.309 58.200 0.051 0.000 0.897 18 S CB 2.151 65.396 63.200 0.075 0.000 1.094 18 S HN 0.321 nan 8.310 nan 0.000 0.473 19 P HA -0.110 nan 4.420 nan 0.000 0.218 19 P C 0.854 178.078 177.300 -0.127 0.000 1.148 19 P CA 1.258 64.322 63.100 -0.061 0.000 0.822 19 P CB -0.186 31.452 31.700 -0.102 0.000 0.784 20 H N -1.026 118.042 119.070 -0.003 0.000 2.547 20 H HA 0.113 4.668 4.556 -0.001 0.000 0.272 20 H C 0.670 175.996 175.328 -0.003 0.000 0.989 20 H CA 0.162 56.207 56.048 -0.004 0.000 1.214 20 H CB 0.244 30.004 29.762 -0.003 0.000 1.389 20 H HN 0.117 nan 8.280 nan 0.000 0.577 21 L N 2.410 123.679 121.223 0.077 0.000 2.301 21 L HA 0.315 4.654 4.340 -0.000 0.000 0.278 21 L C -0.145 176.738 176.870 0.022 0.000 1.022 21 L CA -0.601 54.269 54.840 0.051 0.000 0.854 21 L CB 0.199 42.286 42.059 0.047 0.000 1.226 21 L HN 0.022 nan 8.230 nan 0.000 0.429 22 I N 1.079 121.659 120.570 0.016 0.000 2.947 22 I HA 0.621 4.791 4.170 -0.000 0.000 0.314 22 I C -0.804 175.325 176.117 0.019 0.000 1.028 22 I CA -0.947 60.356 61.300 0.005 0.000 1.077 22 I CB 1.724 39.715 38.000 -0.016 0.000 1.274 22 I HN 0.638 nan 8.210 nan 0.000 0.485 23 K N 3.744 124.154 120.400 0.017 0.000 2.376 23 K HA 0.642 4.961 4.320 -0.000 0.000 0.257 23 K C -1.384 175.235 176.600 0.032 0.000 0.939 23 K CA -0.720 55.589 56.287 0.035 0.000 0.809 23 K CB 1.944 34.460 32.500 0.027 0.000 1.121 23 K HN 0.701 nan 8.250 nan 0.000 0.425 24 V N 0.334 120.283 119.914 0.058 0.000 2.680 24 V HA 0.554 4.673 4.120 -0.000 0.000 0.309 24 V C -0.444 175.700 176.094 0.083 0.000 1.052 24 V CA -0.670 61.648 62.300 0.029 0.000 0.908 24 V CB 1.639 33.442 31.823 -0.033 0.000 1.001 24 V HN 0.701 nan 8.190 nan 0.000 0.431 25 T N 3.837 118.420 114.554 0.050 0.000 2.771 25 T HA 0.521 4.871 4.350 -0.000 0.000 0.291 25 T C -0.131 174.587 174.700 0.031 0.000 0.954 25 T CA -0.161 61.981 62.100 0.071 0.000 1.045 25 T CB 1.194 70.086 68.868 0.039 0.000 0.917 25 T HN 0.675 nan 8.240 nan 0.000 0.484 26 V N 5.426 125.399 119.914 0.099 0.000 2.350 26 V HA 0.401 4.521 4.120 -0.000 0.000 0.276 26 V C 0.316 176.445 176.094 0.060 0.000 1.028 26 V CA -0.614 61.696 62.300 0.016 0.000 0.860 26 V CB 1.101 32.896 31.823 -0.047 0.000 0.990 26 V HN 0.607 nan 8.190 nan 0.000 0.453 27 K N 4.218 124.583 120.400 -0.059 0.000 2.307 27 K HA 0.527 4.847 4.320 -0.000 0.000 0.263 27 K C -0.059 176.545 176.600 0.007 0.000 0.973 27 K CA -0.238 56.029 56.287 -0.033 0.000 0.846 27 K CB 1.907 34.312 32.500 -0.158 0.000 1.100 27 K HN 0.834 nan 8.250 nan 0.000 0.438 28 T N 0.639 115.232 114.554 0.065 0.000 2.910 28 T HA 0.423 4.773 4.350 -0.000 0.000 0.279 28 T C -1.888 172.860 174.700 0.081 0.000 0.989 28 T CA -1.717 60.415 62.100 0.053 0.000 0.968 28 T CB 1.245 70.131 68.868 0.031 0.000 1.135 28 T HN 0.257 nan 8.240 nan 0.000 0.562 29 P HA 0.067 nan 4.420 nan 0.000 0.223 29 P C 0.726 178.064 177.300 0.065 0.000 1.144 29 P CA 0.968 64.106 63.100 0.063 0.000 0.783 29 P CB 0.084 31.810 31.700 0.043 0.000 0.771 30 K N -2.261 118.185 120.400 0.077 0.000 2.464 30 K HA 0.153 4.473 4.320 -0.000 0.000 0.206 30 K C 0.077 176.735 176.600 0.097 0.000 1.186 30 K CA 0.283 56.618 56.287 0.080 0.000 0.990 30 K CB 0.729 33.278 32.500 0.082 0.000 1.003 30 K HN 0.023 nan 8.250 nan 0.000 0.562 31 D N -0.181 120.298 120.400 0.131 0.000 2.523 31 D HA 0.254 4.894 4.640 -0.000 0.000 0.236 31 D C -1.272 175.117 176.300 0.148 0.000 1.094 31 D CA -0.474 53.621 54.000 0.159 0.000 0.942 31 D CB 2.050 43.020 40.800 0.284 0.000 1.447 31 D HN -0.218 nan 8.370 nan 0.000 0.479 32 K N 1.566 122.042 120.400 0.128 0.000 2.637 32 K HA 0.243 4.563 4.320 -0.000 0.000 0.248 32 K C -1.429 175.243 176.600 0.121 0.000 0.971 32 K CA -0.484 55.870 56.287 0.111 0.000 0.858 32 K CB 1.347 33.886 32.500 0.065 0.000 1.170 32 K HN 0.258 nan 8.250 nan 0.000 0.443 33 E N 2.678 122.996 120.200 0.196 0.000 2.256 33 E HA 0.230 4.579 4.350 -0.000 0.000 0.268 33 E C -1.325 175.428 176.600 0.255 0.000 0.877 33 E CA -0.785 55.723 56.400 0.181 0.000 0.757 33 E CB 2.178 32.029 29.700 0.252 0.000 1.183 33 E HN 0.541 nan 8.360 nan 0.000 0.418 34 D N 1.502 121.961 120.400 0.099 0.000 2.255 34 D HA 0.372 5.011 4.640 -0.000 0.000 0.249 34 D C -0.555 175.770 176.300 0.042 0.000 1.078 34 D CA 0.122 54.200 54.000 0.129 0.000 0.896 34 D CB 0.655 41.476 40.800 0.036 0.000 1.194 34 D HN 0.230 nan 8.370 nan 0.000 0.429 35 F N 0.494 120.446 119.950 0.004 0.000 2.507 35 F HA 0.195 4.722 4.527 -0.000 0.000 0.328 35 F C 0.421 176.218 175.800 -0.006 0.000 1.136 35 F CA -0.835 57.168 58.000 0.004 0.000 0.930 35 F CB 1.514 40.523 39.000 0.015 0.000 1.166 35 F HN -0.006 nan 8.300 nan 0.000 0.436 36 S N 3.376 119.132 115.700 0.093 0.000 2.505 36 S HA 0.596 5.066 4.470 -0.000 0.000 0.276 36 S C -0.299 174.362 174.600 0.102 0.000 1.274 36 S CA -0.656 57.586 58.200 0.070 0.000 1.053 36 S CB 0.953 64.163 63.200 0.017 0.000 0.919 36 S HN 0.492 nan 8.310 nan 0.000 0.490 37 V N 0.220 120.183 119.914 0.082 0.000 3.114 37 V HA 0.816 4.936 4.120 -0.000 0.000 0.308 37 V C 0.028 176.151 176.094 0.049 0.000 1.168 37 V CA -1.279 61.065 62.300 0.073 0.000 1.015 37 V CB 1.402 33.264 31.823 0.064 0.000 1.050 37 V HN 0.791 nan 8.190 nan 0.000 0.433 38 T N -0.740 113.843 114.554 0.048 0.000 2.910 38 T HA 0.268 4.618 4.350 -0.000 0.000 0.293 38 T C 0.791 175.514 174.700 0.038 0.000 1.015 38 T CA 0.392 62.528 62.100 0.060 0.000 1.094 38 T CB 1.084 69.995 68.868 0.071 0.000 0.968 38 T HN 1.016 nan 8.240 nan 0.000 0.521 39 D N 1.469 121.891 120.400 0.036 0.000 2.218 39 D HA -0.153 4.487 4.640 -0.000 0.000 0.204 39 D C 1.734 178.032 176.300 -0.004 0.000 0.976 39 D CA 1.612 55.605 54.000 -0.011 0.000 0.853 39 D CB -0.988 39.777 40.800 -0.059 0.000 0.939 39 D HN 0.735 nan 8.370 nan 0.000 0.481 40 T N -2.386 112.191 114.554 0.038 0.000 3.144 40 T HA 0.101 4.451 4.350 -0.000 0.000 0.249 40 T C 1.047 175.757 174.700 0.017 0.000 1.089 40 T CA -0.453 61.667 62.100 0.033 0.000 0.989 40 T CB -1.261 67.649 68.868 0.071 0.000 0.992 40 T HN 0.303 nan 8.240 nan 0.000 0.540 41 C N 4.735 124.042 119.300 0.012 0.000 2.611 41 C HA 0.457 4.917 4.460 -0.000 0.000 0.416 41 C C 1.425 176.408 174.990 -0.013 0.000 1.366 41 C CA -0.048 58.972 59.018 0.003 0.000 1.761 41 C CB -0.691 27.052 27.740 0.005 0.000 2.619 41 C HN 0.755 nan 8.230 nan 0.000 0.606 42 T N 4.993 119.539 114.554 -0.012 0.000 2.874 42 T HA 0.304 4.654 4.350 -0.000 0.000 0.281 42 T C 1.403 176.085 174.700 -0.031 0.000 0.994 42 T CA -0.763 61.326 62.100 -0.018 0.000 1.015 42 T CB 0.594 69.455 68.868 -0.012 0.000 1.028 42 T HN 0.547 nan 8.240 nan 0.000 0.523 43 I N 0.621 121.170 120.570 -0.034 0.000 2.208 43 I HA -0.165 4.005 4.170 -0.000 0.000 0.245 43 I C 2.717 178.809 176.117 -0.042 0.000 1.097 43 I CA 1.640 62.914 61.300 -0.044 0.000 1.363 43 I CB -1.408 36.572 38.000 -0.033 0.000 1.051 43 I HN 0.864 nan 8.210 nan 0.000 0.413 44 Q N 0.431 120.213 119.800 -0.029 0.000 2.124 44 Q HA -0.240 4.100 4.340 -0.000 0.000 0.202 44 Q C 2.250 178.233 176.000 -0.028 0.000 0.977 44 Q CA 1.597 57.383 55.803 -0.027 0.000 0.850 44 Q CB 0.093 28.820 28.738 -0.018 0.000 0.901 44 Q HN 0.542 nan 8.270 nan 0.000 0.429 45 Q N -0.211 119.576 119.800 -0.021 0.000 2.079 45 Q HA -0.147 4.193 4.340 -0.000 0.000 0.200 45 Q C 2.074 178.067 176.000 -0.013 0.000 0.974 45 Q CA 1.135 56.931 55.803 -0.012 0.000 0.840 45 Q CB -0.079 28.657 28.738 -0.003 0.000 0.898 45 Q HN 0.315 nan 8.270 nan 0.000 0.430 46 L N 1.288 122.490 121.223 -0.036 0.000 2.083 46 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 46 L C 1.735 178.551 176.870 -0.089 0.000 1.083 46 L CA 1.842 56.640 54.840 -0.070 0.000 0.752 46 L CB -0.211 41.775 42.059 -0.122 0.000 0.899 46 L HN 0.002 nan 8.230 nan 0.000 0.433 47 K N -0.625 119.729 120.400 -0.078 0.000 2.103 47 K HA -0.248 4.072 4.320 -0.000 0.000 0.207 47 K C 2.043 178.620 176.600 -0.039 0.000 1.048 47 K CA 1.570 57.813 56.287 -0.074 0.000 0.930 47 K CB -0.136 32.325 32.500 -0.065 0.000 0.716 47 K HN 0.338 nan 8.250 nan 0.000 0.444 48 E N 1.378 121.563 120.200 -0.024 0.000 2.072 48 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 48 E C 1.768 178.398 176.600 0.050 0.000 0.985 48 E CA 1.406 57.802 56.400 -0.007 0.000 0.801 48 E CB 0.054 29.747 29.700 -0.011 0.000 0.750 48 E HN 0.149 nan 8.360 nan 0.000 0.452 49 E N 0.212 120.463 120.200 0.085 0.000 2.077 49 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 49 E C 2.328 179.142 176.600 0.357 0.000 0.989 49 E CA 1.225 57.749 56.400 0.206 0.000 0.800 49 E CB -0.270 29.593 29.700 0.272 0.000 0.746 49 E HN 0.436 nan 8.360 nan 0.000 0.452 50 I N 1.098 121.820 120.570 0.255 0.000 2.226 50 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 50 I C 2.395 178.711 176.117 0.332 0.000 1.100 50 I CA 0.849 62.350 61.300 0.335 0.000 1.374 50 I CB -0.225 37.739 38.000 -0.060 0.000 1.057 50 I HN -0.048 nan 8.210 nan 0.000 0.413 51 S N 0.198 115.989 115.700 0.152 0.000 2.383 51 S HA -0.208 4.262 4.470 -0.000 0.000 0.229 51 S C 1.960 176.648 174.600 0.148 0.000 1.030 51 S CA 1.143 59.414 58.200 0.119 0.000 1.002 51 S CB -0.219 62.989 63.200 0.013 0.000 0.829 51 S HN 0.432 nan 8.310 nan 0.000 0.467 52 Q N 0.557 120.439 119.800 0.136 0.000 2.172 52 Q HA 0.069 4.409 4.340 -0.000 0.000 0.200 52 Q C 2.257 178.318 176.000 0.101 0.000 0.964 52 Q CA 1.030 56.892 55.803 0.097 0.000 0.855 52 Q CB -0.296 28.485 28.738 0.070 0.000 0.918 52 Q HN 0.415 nan 8.270 nan 0.000 0.444 53 R N -0.274 120.330 120.500 0.174 0.000 2.062 53 R HA -0.001 4.339 4.340 -0.000 0.000 0.226 53 R C 1.704 177.993 176.300 -0.018 0.000 1.125 53 R CA 1.158 57.291 56.100 0.055 0.000 0.966 53 R CB -0.360 29.996 30.300 0.094 0.000 0.861 53 R HN 0.136 nan 8.270 nan 0.000 0.433 54 F N 1.216 121.223 119.950 0.094 0.000 2.664 54 F HA 0.192 4.719 4.527 -0.000 0.000 0.296 54 F C 0.141 175.969 175.800 0.046 0.000 1.125 54 F CA 0.200 58.242 58.000 0.070 0.000 1.444 54 F CB 0.422 39.471 39.000 0.081 0.000 1.114 54 F HN -0.139 nan 8.300 nan 0.000 0.576 55 K N 0.195 120.712 120.400 0.196 0.000 3.585 55 K HA -0.144 4.176 4.320 -0.000 0.000 0.275 55 K C -0.480 176.202 176.600 0.137 0.000 1.026 55 K CA 0.792 57.155 56.287 0.127 0.000 0.800 55 K CB -2.090 30.459 32.500 0.082 0.000 1.401 55 K HN 0.273 nan 8.250 nan 0.000 0.453 56 A N 0.879 123.782 122.820 0.138 0.000 2.479 56 A HA 0.697 5.016 4.320 -0.000 0.000 0.296 56 A C -0.711 176.933 177.584 0.099 0.000 1.121 56 A CA -0.739 51.365 52.037 0.112 0.000 0.743 56 A CB 1.258 20.309 19.000 0.084 0.000 1.323 56 A HN 0.428 nan 8.150 nan 0.000 0.415 57 H N 0.602 119.684 119.070 0.019 0.000 2.487 57 H HA 0.285 4.841 4.556 -0.000 0.000 0.333 57 H C -1.953 173.374 175.328 -0.002 0.000 1.114 57 H CA -1.506 54.548 56.048 0.011 0.000 1.310 57 H CB 1.798 31.562 29.762 0.003 0.000 1.462 57 H HN 0.235 nan 8.280 nan 0.000 0.516 58 P HA -0.143 nan 4.420 nan 0.000 0.217 58 P C 0.655 177.993 177.300 0.064 0.000 1.148 58 P CA 1.205 64.246 63.100 -0.098 0.000 0.828 58 P CB 0.361 31.952 31.700 -0.181 0.000 0.783 59 D N -1.124 119.462 120.400 0.310 0.000 2.310 59 D HA -0.120 4.520 4.640 -0.000 0.000 0.212 59 D C 1.864 178.210 176.300 0.077 0.000 0.965 59 D CA 0.805 54.915 54.000 0.183 0.000 0.879 59 D CB -0.480 40.414 40.800 0.156 0.000 0.921 59 D HN 0.328 nan 8.370 nan 0.000 0.510 60 Q N -0.380 119.467 119.800 0.078 0.000 2.364 60 Q HA 0.034 4.374 4.340 -0.000 0.000 0.207 60 Q C 0.307 176.288 176.000 -0.031 0.000 0.970 60 Q CA 0.430 56.236 55.803 0.005 0.000 0.888 60 Q CB 0.300 29.042 28.738 0.006 0.000 0.951 60 Q HN 0.295 nan 8.270 nan 0.000 0.469 61 L N 1.144 122.349 121.223 -0.030 0.000 2.275 61 L HA 0.331 4.670 4.340 -0.000 0.000 0.288 61 L C -0.637 176.198 176.870 -0.059 0.000 1.046 61 L CA -0.683 54.114 54.840 -0.073 0.000 0.805 61 L CB 1.431 43.435 42.059 -0.091 0.000 1.193 61 L HN -0.194 nan 8.230 nan 0.000 0.426 62 V N 5.355 125.229 119.914 -0.066 0.000 2.443 62 V HA 0.433 4.553 4.120 -0.000 0.000 0.293 62 V C -0.053 176.016 176.094 -0.042 0.000 1.021 62 V CA -0.392 61.883 62.300 -0.043 0.000 0.848 62 V CB 2.013 33.818 31.823 -0.030 0.000 0.998 62 V HN 0.544 nan 8.190 nan 0.000 0.424 63 L N 6.041 127.245 121.223 -0.031 0.000 2.317 63 L HA 0.689 5.029 4.340 -0.000 0.000 0.281 63 L C -0.824 176.066 176.870 0.032 0.000 1.024 63 L CA -0.493 54.337 54.840 -0.017 0.000 0.810 63 L CB 1.959 43.991 42.059 -0.046 0.000 1.240 63 L HN 0.501 nan 8.230 nan 0.000 0.427 64 I N 2.746 123.366 120.570 0.083 0.000 2.582 64 I HA 0.472 4.641 4.170 -0.000 0.000 0.292 64 I C -1.130 175.130 176.117 0.238 0.000 1.066 64 I CA -0.386 60.985 61.300 0.117 0.000 1.053 64 I CB 2.297 40.343 38.000 0.076 0.000 1.241 64 I HN 0.318 nan 8.210 nan 0.000 0.421 65 F N 5.098 125.069 119.950 0.036 0.000 2.608 65 F HA 0.659 5.186 4.527 -0.000 0.000 0.309 65 F C 0.482 176.297 175.800 0.026 0.000 1.103 65 F CA -0.330 57.697 58.000 0.046 0.000 0.954 65 F CB 2.049 41.062 39.000 0.021 0.000 1.267 65 F HN 0.671 nan 8.300 nan 0.000 0.444 66 A N 3.287 125.626 122.820 -0.802 0.000 2.799 66 A HA 0.118 4.437 4.320 -0.000 0.000 0.287 66 A C 1.671 179.116 177.584 -0.231 0.000 1.484 66 A CA 1.629 53.333 52.037 -0.555 0.000 0.813 66 A CB -2.290 16.426 19.000 -0.473 0.000 1.009 66 A HN 2.784 nan 8.150 nan 0.000 0.545 67 G N -2.205 106.497 108.800 -0.163 0.000 2.168 67 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.263 67 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.263 67 G C 0.040 174.909 174.900 -0.053 0.000 0.977 67 G CA 1.234 46.274 45.100 -0.099 0.000 0.659 67 G HN 1.190 nan 8.290 nan 0.000 0.533 68 K N -0.129 120.256 120.400 -0.025 0.000 2.244 68 K HA 0.609 4.929 4.320 -0.000 0.000 0.260 68 K C 0.456 177.074 176.600 0.030 0.000 0.951 68 K CA -0.986 55.304 56.287 0.005 0.000 0.826 68 K CB 1.762 34.274 32.500 0.021 0.000 1.108 68 K HN 0.185 nan 8.250 nan 0.000 0.433 69 I N 4.553 125.133 120.570 0.017 0.000 2.587 69 I HA -0.029 4.141 4.170 -0.000 0.000 0.284 69 I C 0.120 176.252 176.117 0.026 0.000 1.134 69 I CA -0.015 61.296 61.300 0.019 0.000 1.410 69 I CB 0.184 38.187 38.000 0.005 0.000 1.392 69 I HN 0.333 nan 8.210 nan 0.000 0.545 70 L N 7.781 129.023 121.223 0.031 0.000 2.371 70 L HA 0.311 4.650 4.340 -0.000 0.000 0.272 70 L C 0.187 177.062 176.870 0.008 0.000 1.124 70 L CA -0.419 54.438 54.840 0.028 0.000 0.816 70 L CB 0.326 42.401 42.059 0.027 0.000 1.129 70 L HN 0.522 nan 8.230 nan 0.000 0.448 71 K N 1.607 122.011 120.400 0.007 0.000 2.182 71 K HA 0.169 4.489 4.320 -0.000 0.000 0.262 71 K C -0.001 176.597 176.600 -0.004 0.000 0.957 71 K CA -0.878 55.410 56.287 0.002 0.000 0.842 71 K CB 1.850 34.353 32.500 0.005 0.000 1.099 71 K HN 0.450 nan 8.250 nan 0.000 0.438 72 D N 2.874 123.270 120.400 -0.007 0.000 2.154 72 D HA -0.188 4.451 4.640 -0.000 0.000 0.190 72 D C -0.838 175.457 176.300 -0.009 0.000 1.003 72 D CA 1.762 55.756 54.000 -0.010 0.000 0.849 72 D CB -0.918 39.878 40.800 -0.008 0.000 0.942 72 D HN 0.480 nan 8.370 nan 0.000 0.446 73 P HA -0.011 nan 4.420 nan 0.000 0.230 73 P C -0.101 177.197 177.300 -0.004 0.000 1.158 73 P CA 0.676 63.774 63.100 -0.003 0.000 0.769 73 P CB 0.142 31.842 31.700 -0.000 0.000 0.807 74 D N 0.340 120.737 120.400 -0.004 0.000 2.313 74 D HA 0.155 4.795 4.640 -0.000 0.000 0.247 74 D C 0.804 177.097 176.300 -0.012 0.000 1.094 74 D CA 0.085 54.083 54.000 -0.004 0.000 0.925 74 D CB 0.809 41.609 40.800 0.001 0.000 1.188 74 D HN 0.081 nan 8.370 nan 0.000 0.430 75 S N 0.453 116.145 115.700 -0.012 0.000 2.632 75 S HA 0.255 4.725 4.470 -0.000 0.000 0.271 75 S C 1.578 176.156 174.600 -0.038 0.000 1.260 75 S CA -0.815 57.373 58.200 -0.020 0.000 1.010 75 S CB 0.866 64.060 63.200 -0.011 0.000 0.965 75 S HN 0.434 nan 8.310 nan 0.000 0.534 76 L N 1.180 122.369 121.223 -0.057 0.000 2.013 76 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 76 L C 3.084 179.893 176.870 -0.102 0.000 1.073 76 L CA 1.833 56.612 54.840 -0.101 0.000 0.753 76 L CB -1.195 40.798 42.059 -0.111 0.000 0.890 76 L HN 0.965 nan 8.230 nan 0.000 0.432 77 A N -0.428 122.353 122.820 -0.066 0.000 1.865 77 A HA -0.302 4.018 4.320 -0.000 0.000 0.217 77 A C 2.183 179.751 177.584 -0.027 0.000 1.191 77 A CA 1.928 53.935 52.037 -0.050 0.000 0.623 77 A CB -0.650 18.329 19.000 -0.035 0.000 0.826 77 A HN 0.491 nan 8.150 nan 0.000 0.444 78 Q N -1.255 118.537 119.800 -0.014 0.000 2.197 78 Q HA -0.207 4.133 4.340 -0.000 0.000 0.207 78 Q C 2.101 178.114 176.000 0.021 0.000 0.984 78 Q CA 1.633 57.438 55.803 0.004 0.000 0.869 78 Q CB -0.460 28.280 28.738 0.004 0.000 0.906 78 Q HN 0.772 nan 8.270 nan 0.000 0.426 79 C N -0.949 118.357 119.300 0.011 0.000 2.500 79 C HA 0.142 4.602 4.460 -0.000 0.000 0.273 79 C C 1.648 176.716 174.990 0.131 0.000 1.428 79 C CA 0.556 59.609 59.018 0.059 0.000 1.766 79 C CB -0.903 26.846 27.740 0.015 0.000 1.817 79 C HN 0.821 nan 8.230 nan 0.000 0.543 80 G N 0.098 108.930 108.800 0.053 0.000 2.141 80 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.242 80 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.242 80 G C 0.057 174.901 174.900 -0.092 0.000 0.982 80 G CA 0.247 45.417 45.100 0.115 0.000 0.662 80 G HN 0.384 nan 8.290 nan 0.000 0.527 81 V N 1.443 121.092 119.914 -0.442 0.000 2.470 81 V HA 0.548 4.668 4.120 -0.000 0.000 0.276 81 V C 0.938 176.855 176.094 -0.295 0.000 1.040 81 V CA 0.130 62.004 62.300 -0.710 0.000 1.008 81 V CB 0.847 32.255 31.823 -0.693 0.000 0.990 81 V HN 0.463 nan 8.190 nan 0.000 0.477 82 R N 2.251 122.632 120.500 -0.197 0.000 2.912 82 R HA 0.405 4.744 4.340 -0.000 0.000 0.262 82 R C -0.877 175.382 176.300 -0.068 0.000 1.057 82 R CA -1.180 54.867 56.100 -0.089 0.000 0.981 82 R CB 1.140 31.423 30.300 -0.027 0.000 1.201 82 R HN 0.649 nan 8.270 nan 0.000 0.484 83 D N 0.217 120.592 120.400 -0.041 0.000 2.586 83 D HA 0.033 4.673 4.640 -0.000 0.000 0.234 83 D C 1.018 177.314 176.300 -0.006 0.000 1.132 83 D CA 2.449 56.436 54.000 -0.021 0.000 0.860 83 D CB 0.345 41.136 40.800 -0.015 0.000 1.159 83 D HN 0.689 nan 8.370 nan 0.000 0.490 84 G N 2.572 111.373 108.800 0.001 0.000 2.176 84 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.253 84 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.253 84 G C 0.477 175.394 174.900 0.028 0.000 0.979 84 G CA 0.360 45.470 45.100 0.016 0.000 0.641 84 G HN 0.513 nan 8.290 nan 0.000 0.530 85 L N 0.231 121.467 121.223 0.021 0.000 2.469 85 L HA 0.666 5.006 4.340 -0.000 0.000 0.253 85 L C 0.593 177.491 176.870 0.047 0.000 1.143 85 L CA -0.465 54.414 54.840 0.065 0.000 0.804 85 L CB 1.183 43.301 42.059 0.098 0.000 1.214 85 L HN 0.088 nan 8.230 nan 0.000 0.476 86 T N 0.726 115.351 114.554 0.119 0.000 2.792 86 T HA 0.455 4.805 4.350 -0.000 0.000 0.280 86 T C -0.477 174.283 174.700 0.101 0.000 0.990 86 T CA -0.349 61.776 62.100 0.041 0.000 0.960 86 T CB 1.749 70.603 68.868 -0.022 0.000 0.939 86 T HN 0.150 nan 8.240 nan 0.000 0.439 87 V N 4.026 123.927 119.914 -0.020 0.000 2.435 87 V HA 0.342 4.462 4.120 -0.000 0.000 0.290 87 V C -0.308 175.711 176.094 -0.125 0.000 1.030 87 V CA -0.874 61.443 62.300 0.029 0.000 0.881 87 V CB 1.133 32.927 31.823 -0.048 0.000 0.983 87 V HN 0.866 nan 8.190 nan 0.000 0.445 88 H N 3.858 122.968 119.070 0.067 0.000 2.548 88 H HA 0.582 5.137 4.556 -0.000 0.000 0.331 88 H C -0.397 174.917 175.328 -0.023 0.000 1.093 88 H CA -0.232 55.828 56.048 0.021 0.000 1.367 88 H CB 1.210 30.984 29.762 0.020 0.000 1.455 88 H HN 0.455 nan 8.280 nan 0.000 0.519 89 L N 3.962 125.202 121.223 0.029 0.000 2.381 89 L HA 0.475 4.815 4.340 -0.000 0.000 0.274 89 L C -1.465 175.373 176.870 -0.054 0.000 0.988 89 L CA -0.641 54.161 54.840 -0.064 0.000 0.824 89 L CB 1.544 43.492 42.059 -0.185 0.000 1.263 89 L HN 0.434 nan 8.230 nan 0.000 0.410 90 V N 6.481 126.360 119.914 -0.059 0.000 2.417 90 V HA 0.470 4.590 4.120 -0.000 0.000 0.291 90 V C 0.085 176.120 176.094 -0.097 0.000 1.024 90 V CA -0.405 61.859 62.300 -0.060 0.000 0.861 90 V CB 1.588 33.391 31.823 -0.033 0.000 0.985 90 V HN 0.602 nan 8.190 nan 0.000 0.436 91 I N 5.061 125.564 120.570 -0.111 0.000 2.306 91 I HA 0.325 4.494 4.170 -0.000 0.000 0.288 91 I C 0.405 176.480 176.117 -0.070 0.000 1.036 91 I CA -0.551 60.680 61.300 -0.115 0.000 1.221 91 I CB 0.875 38.782 38.000 -0.154 0.000 1.385 91 I HN 0.523 nan 8.210 nan 0.000 0.472 92 K N 6.334 126.695 120.400 -0.065 0.000 2.447 92 K HA 0.134 4.454 4.320 -0.000 0.000 0.281 92 K C 0.336 176.890 176.600 -0.078 0.000 1.031 92 K CA -0.274 55.972 56.287 -0.068 0.000 1.019 92 K CB 0.672 33.129 32.500 -0.072 0.000 0.918 92 K HN 0.494 nan 8.250 nan 0.000 0.476 93 R N 3.098 123.549 120.500 -0.081 0.000 2.489 93 R HA -0.041 4.299 4.340 -0.000 0.000 0.287 93 R C -0.295 175.922 176.300 -0.138 0.000 1.053 93 R CA 0.077 56.133 56.100 -0.074 0.000 1.036 93 R CB 0.493 30.766 30.300 -0.046 0.000 0.966 93 R HN 0.555 nan 8.270 nan 0.000 0.432 94 Q N 2.850 122.595 119.800 -0.092 0.000 2.337 94 Q HA 0.019 4.359 4.340 -0.000 0.000 0.270 94 Q C -0.283 175.666 176.000 -0.084 0.000 1.002 94 Q CA -0.021 55.717 55.803 -0.108 0.000 0.888 94 Q CB 0.613 29.331 28.738 -0.033 0.000 1.222 94 Q HN 0.487 nan 8.270 nan 0.000 0.400 95 H N 1.807 120.875 119.070 -0.004 0.000 2.836 95 H HA 0.027 4.583 4.556 -0.000 0.000 0.368 95 H C 0.994 176.321 175.328 -0.001 0.000 1.164 95 H CA 0.393 56.439 56.048 -0.003 0.000 1.425 95 H CB 0.697 30.455 29.762 -0.007 0.000 1.414 95 H HN 0.594 nan 8.280 nan 0.000 0.614 96 R N 0.549 121.141 120.500 0.153 0.000 2.189 96 R HA 0.114 4.453 4.340 -0.000 0.000 0.223 96 R C 0.296 176.629 176.300 0.056 0.000 1.092 96 R CA 0.961 57.105 56.100 0.075 0.000 0.989 96 R CB 0.339 30.668 30.300 0.048 0.000 0.876 96 R HN 0.527 nan 8.270 nan 0.000 0.457 97 A N 0.030 122.887 122.820 0.062 0.000 2.587 97 A HA 0.507 4.827 4.320 -0.000 0.000 0.293 97 A C -0.159 177.449 177.584 0.039 0.000 1.087 97 A CA -0.825 51.230 52.037 0.030 0.000 0.692 97 A CB 1.272 20.271 19.000 -0.002 0.000 1.291 97 A HN -0.123 nan 8.150 nan 0.000 0.407 98 M N 0.000 119.614 119.600 0.024 0.000 2.572 98 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 98 M CA 0.000 55.315 55.300 0.025 0.000 0.988 98 M CB 0.000 32.606 32.600 0.011 0.000 1.302 98 M HN 0.000 nan 8.290 nan 0.000 0.411