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 3ol3_1_B DATA FIRST_RESID 8 DATA SEQUENCE FMDNVLGWLH KGYPEGVPPK DYFALLALLK RSLTEDEVVR AAQAILRSTD DATA SEQUENCE GQSPVTDDDI RNAVHQIIEK EPTAEEINQV AARLASVGWP LA 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 8 F HA 0.000 nan 4.527 nan 0.000 0.279 8 F C 0.000 175.807 175.800 0.012 0.000 0.967 8 F CA 0.000 58.003 58.000 0.005 0.000 1.383 8 F CB 0.000 39.005 39.000 0.009 0.000 1.145 9 M N 2.278 122.062 119.600 0.307 0.000 2.211 9 M HA 0.192 4.672 4.480 -0.000 0.000 0.356 9 M C 0.639 177.141 176.300 0.336 0.000 1.216 9 M CA -0.081 55.342 55.300 0.206 0.000 1.134 9 M CB 0.707 33.379 32.600 0.120 0.000 1.564 9 M HN 0.751 nan 8.290 nan 0.000 0.463 10 D N 1.913 122.451 120.400 0.229 0.000 2.172 10 D HA -0.192 4.448 4.640 -0.000 0.000 0.196 10 D C 1.441 177.874 176.300 0.222 0.000 0.999 10 D CA 1.547 55.694 54.000 0.245 0.000 0.856 10 D CB -0.049 40.836 40.800 0.141 0.000 0.934 10 D HN 0.643 nan 8.370 nan 0.000 0.453 11 N N 0.568 119.371 118.700 0.171 0.000 2.396 11 N HA -0.103 4.637 4.740 -0.000 0.000 0.180 11 N C 1.766 177.388 175.510 0.186 0.000 1.028 11 N CA 0.637 53.783 53.050 0.160 0.000 0.893 11 N CB -0.658 37.901 38.487 0.120 0.000 0.967 11 N HN 0.122 nan 8.380 nan 0.000 0.440 12 V N 0.977 120.980 119.914 0.148 0.000 2.343 12 V HA -0.154 3.966 4.120 -0.000 0.000 0.247 12 V C 2.517 178.706 176.094 0.158 0.000 1.051 12 V CA 1.146 63.509 62.300 0.105 0.000 1.036 12 V CB -0.785 31.034 31.823 -0.008 0.000 0.654 12 V HN 0.216 nan 8.190 nan 0.000 0.451 13 L N 1.696 122.968 121.223 0.082 0.000 2.046 13 L HA -0.010 4.330 4.340 -0.000 0.000 0.208 13 L C 2.356 179.361 176.870 0.225 0.000 1.077 13 L CA 2.343 57.217 54.840 0.058 0.000 0.747 13 L CB -1.372 40.747 42.059 0.100 0.000 0.896 13 L HN 0.277 nan 8.230 nan 0.000 0.432 14 G N -1.398 107.553 108.800 0.252 0.000 2.418 14 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.217 14 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.217 14 G C 1.412 176.456 174.900 0.241 0.000 1.158 14 G CA 0.738 45.984 45.100 0.243 0.000 0.771 14 G HN 0.634 nan 8.290 nan 0.000 0.545 15 W N 0.829 122.167 121.300 0.064 0.000 2.335 15 W HA -0.061 4.599 4.660 -0.000 0.000 0.311 15 W C 2.184 178.732 176.519 0.048 0.000 1.213 15 W CA 1.395 58.767 57.345 0.045 0.000 1.274 15 W CB -0.374 29.102 29.460 0.027 0.000 1.148 15 W HN 0.157 nan 8.180 nan 0.000 0.498 16 L N 0.406 121.750 121.223 0.201 0.000 2.017 16 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 16 L C 2.617 179.405 176.870 -0.137 0.000 1.073 16 L CA 2.234 57.053 54.840 -0.035 0.000 0.745 16 L CB -1.440 40.634 42.059 0.024 0.000 0.894 16 L HN 0.106 nan 8.230 nan 0.000 0.432 17 H N -0.166 118.898 119.070 -0.010 0.000 2.387 17 H HA -0.166 4.390 4.556 -0.000 0.000 0.299 17 H C 2.192 177.472 175.328 -0.080 0.000 1.090 17 H CA 1.682 57.718 56.048 -0.020 0.000 1.332 17 H CB 0.007 29.772 29.762 0.005 0.000 1.386 17 H HN 0.408 nan 8.280 nan 0.000 0.516 18 K N 0.797 121.188 120.400 -0.015 0.000 2.057 18 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 18 K C 2.348 178.784 176.600 -0.273 0.000 1.049 18 K CA 1.385 57.599 56.287 -0.122 0.000 0.931 18 K CB -0.223 32.204 32.500 -0.122 0.000 0.714 18 K HN 0.260 nan 8.250 nan 0.000 0.440 19 G N -0.470 108.041 108.800 -0.481 0.000 2.403 19 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.216 19 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.216 19 G C 0.112 174.547 174.900 -0.776 0.000 1.154 19 G CA 0.475 45.143 45.100 -0.720 0.000 0.784 19 G HN 0.307 nan 8.290 nan 0.000 0.538 20 Y N 0.745 120.896 120.300 -0.247 0.000 2.658 20 Y HA 0.314 4.864 4.550 0.000 0.000 0.362 20 Y C -1.565 174.286 175.900 -0.082 0.000 1.017 20 Y CA -2.033 55.980 58.100 -0.146 0.000 1.134 20 Y CB 1.891 40.267 38.460 -0.140 0.000 1.144 20 Y HN 0.063 nan 8.280 nan 0.000 0.655 21 P HA -0.091 nan 4.420 nan 0.000 0.223 21 P C 0.832 178.174 177.300 0.069 0.000 1.151 21 P CA 1.507 64.635 63.100 0.047 0.000 0.787 21 P CB 0.416 32.116 31.700 -0.001 0.000 0.788 22 E N 0.058 120.296 120.200 0.062 0.000 2.651 22 E HA 0.501 4.851 4.350 -0.000 0.000 0.208 22 E C 0.709 177.350 176.600 0.068 0.000 0.997 22 E CA 0.045 56.479 56.400 0.057 0.000 1.020 22 E CB -0.179 29.542 29.700 0.035 0.000 1.052 22 E HN 0.375 nan 8.360 nan 0.000 0.465 23 G N -0.993 107.860 108.800 0.088 0.000 2.570 23 G HA2 0.078 4.038 3.960 -0.000 0.000 0.686 23 G HA3 0.078 4.038 3.960 -0.000 0.000 0.686 23 G C -0.472 174.483 174.900 0.093 0.000 1.257 23 G CA -0.401 44.741 45.100 0.069 0.000 0.846 23 G HN 0.832 nan 8.290 nan 0.000 0.627 24 V N 3.365 123.290 119.914 0.019 0.000 2.333 24 V HA 0.529 4.649 4.120 -0.000 0.000 0.274 24 V C -1.239 174.890 176.094 0.060 0.000 1.028 24 V CA -0.899 61.370 62.300 -0.051 0.000 0.851 24 V CB 1.183 32.859 31.823 -0.246 0.000 1.000 24 V HN 0.768 nan 8.190 nan 0.000 0.456 25 P HA 0.294 nan 4.420 nan 0.000 0.274 25 P C -2.396 174.672 177.300 -0.387 0.000 1.231 25 P CA -1.889 61.155 63.100 -0.092 0.000 0.790 25 P CB 0.756 32.430 31.700 -0.042 0.000 0.951 26 P HA -0.159 nan 4.420 nan 0.000 0.219 26 P C 1.262 178.135 177.300 -0.712 0.000 1.146 26 P CA 1.804 64.150 63.100 -1.255 0.000 0.808 26 P CB -0.157 31.154 31.700 -0.649 0.000 0.779 27 K N -1.057 119.150 120.400 -0.322 0.000 2.362 27 K HA -0.092 4.228 4.320 -0.000 0.000 0.200 27 K C 0.499 177.071 176.600 -0.048 0.000 1.046 27 K CA 1.360 57.568 56.287 -0.132 0.000 0.952 27 K CB -0.461 32.001 32.500 -0.063 0.000 0.753 27 K HN 0.067 nan 8.250 nan 0.000 0.466 28 D N -0.260 120.101 120.400 -0.065 0.000 2.363 28 D HA 0.028 4.668 4.640 -0.000 0.000 0.214 28 D C 0.910 177.302 176.300 0.154 0.000 1.093 28 D CA -0.035 54.011 54.000 0.076 0.000 0.837 28 D CB 0.081 40.979 40.800 0.164 0.000 0.948 28 D HN 0.124 nan 8.370 nan 0.000 0.507 29 Y N 0.274 120.584 120.300 0.017 0.000 2.128 29 Y HA -0.182 4.368 4.550 0.000 0.000 0.284 29 Y C 2.138 178.098 175.900 0.100 0.000 1.154 29 Y CA 0.197 58.305 58.100 0.013 0.000 1.149 29 Y CB -1.050 37.423 38.460 0.021 0.000 0.976 29 Y HN 0.035 nan 8.280 nan 0.000 0.505 30 F N 0.572 120.618 119.950 0.160 0.000 2.069 30 F HA -0.163 4.364 4.527 -0.000 0.000 0.298 30 F C 2.330 178.189 175.800 0.098 0.000 1.113 30 F CA 1.277 59.336 58.000 0.099 0.000 1.214 30 F CB -0.958 38.084 39.000 0.070 0.000 0.978 30 F HN -0.042 nan 8.300 nan 0.000 0.474 31 A N 0.714 123.435 122.820 -0.164 0.000 1.892 31 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 31 A C 2.203 179.773 177.584 -0.024 0.000 1.188 31 A CA 1.944 53.856 52.037 -0.209 0.000 0.631 31 A CB -1.446 17.545 19.000 -0.014 0.000 0.822 31 A HN 0.546 nan 8.150 nan 0.000 0.447 32 L N -0.254 121.014 121.223 0.075 0.000 1.994 32 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 32 L C 2.306 179.229 176.870 0.089 0.000 1.071 32 L CA 1.907 56.813 54.840 0.109 0.000 0.745 32 L CB -0.561 41.455 42.059 -0.072 0.000 0.892 32 L HN 0.406 nan 8.230 nan 0.000 0.431 33 L N -0.639 120.613 121.223 0.048 0.000 2.093 33 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 33 L C 2.680 179.565 176.870 0.024 0.000 1.085 33 L CA 1.015 55.879 54.840 0.040 0.000 0.755 33 L CB -0.952 41.153 42.059 0.077 0.000 0.904 33 L HN 0.401 nan 8.230 nan 0.000 0.435 34 A N 0.222 123.028 122.820 -0.023 0.000 1.902 34 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 34 A C 2.270 179.823 177.584 -0.052 0.000 1.181 34 A CA 1.444 53.439 52.037 -0.070 0.000 0.623 34 A CB -0.638 18.178 19.000 -0.306 0.000 0.818 34 A HN 0.340 nan 8.150 nan 0.000 0.443 35 L N -0.758 120.456 121.223 -0.017 0.000 2.027 35 L HA -0.154 4.186 4.340 -0.000 0.000 0.206 35 L C 2.570 179.366 176.870 -0.122 0.000 1.074 35 L CA 1.059 55.905 54.840 0.009 0.000 0.745 35 L CB -0.496 41.713 42.059 0.251 0.000 0.898 35 L HN 0.376 nan 8.230 nan 0.000 0.433 36 L N 0.360 121.527 121.223 -0.094 0.000 2.079 36 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 36 L C 3.121 179.911 176.870 -0.134 0.000 1.081 36 L CA 1.816 56.551 54.840 -0.175 0.000 0.752 36 L CB -0.840 41.166 42.059 -0.088 0.000 0.896 36 L HN 0.276 nan 8.230 nan 0.000 0.433 37 K N 0.309 120.664 120.400 -0.074 0.000 2.288 37 K HA -0.066 4.254 4.320 -0.000 0.000 0.201 37 K C 1.363 177.925 176.600 -0.063 0.000 1.048 37 K CA 0.413 56.669 56.287 -0.051 0.000 0.956 37 K CB -0.521 31.973 32.500 -0.011 0.000 0.746 37 K HN 0.240 nan 8.250 nan 0.000 0.461 38 R N 1.369 121.819 120.500 -0.083 0.000 2.623 38 R HA 0.224 4.564 4.340 -0.000 0.000 0.271 38 R C -0.349 175.897 176.300 -0.091 0.000 1.043 38 R CA 0.832 56.885 56.100 -0.077 0.000 1.083 38 R CB 0.357 30.608 30.300 -0.081 0.000 0.974 38 R HN 0.555 nan 8.270 nan 0.000 0.436 39 S N 3.404 119.065 115.700 -0.066 0.000 2.556 39 S HA 0.390 4.860 4.470 -0.000 0.000 0.271 39 S C -0.520 174.051 174.600 -0.049 0.000 1.135 39 S CA -1.115 57.047 58.200 -0.063 0.000 0.858 39 S CB 1.078 64.247 63.200 -0.052 0.000 1.114 39 S HN 0.438 nan 8.310 nan 0.000 0.468 40 L N 2.703 123.898 121.223 -0.046 0.000 2.461 40 L HA 0.328 4.668 4.340 -0.000 0.000 0.272 40 L C 1.335 178.188 176.870 -0.029 0.000 1.197 40 L CA -0.455 54.364 54.840 -0.036 0.000 0.836 40 L CB 0.478 42.517 42.059 -0.033 0.000 1.105 40 L HN 0.989 nan 8.230 nan 0.000 0.477 41 T N -2.019 112.521 114.554 -0.024 0.000 2.813 41 T HA 0.023 4.373 4.350 -0.000 0.000 0.297 41 T C 0.935 175.624 174.700 -0.019 0.000 1.036 41 T CA -0.536 61.552 62.100 -0.019 0.000 1.044 41 T CB 1.264 70.122 68.868 -0.016 0.000 0.993 41 T HN 0.678 nan 8.240 nan 0.000 0.535 42 E N 0.816 121.006 120.200 -0.017 0.000 2.097 42 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 42 E C 1.508 178.097 176.600 -0.018 0.000 1.000 42 E CA 2.094 58.484 56.400 -0.017 0.000 0.804 42 E CB -0.590 29.101 29.700 -0.015 0.000 0.740 42 E HN 0.724 nan 8.360 nan 0.000 0.454 43 D N 0.188 120.577 120.400 -0.017 0.000 2.144 43 D HA -0.144 4.496 4.640 -0.000 0.000 0.199 43 D C 1.782 178.070 176.300 -0.019 0.000 0.984 43 D CA 1.202 55.192 54.000 -0.017 0.000 0.834 43 D CB -0.237 40.554 40.800 -0.015 0.000 0.955 43 D HN 0.468 nan 8.370 nan 0.000 0.465 44 E N 0.343 120.532 120.200 -0.019 0.000 2.110 44 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 44 E C 2.312 178.899 176.600 -0.021 0.000 0.988 44 E CA 0.496 56.884 56.400 -0.019 0.000 0.804 44 E CB 0.132 29.820 29.700 -0.021 0.000 0.745 44 E HN 0.072 nan 8.360 nan 0.000 0.458 45 V N 0.991 120.891 119.914 -0.022 0.000 2.343 45 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 45 V C 2.356 178.433 176.094 -0.029 0.000 1.051 45 V CA 1.331 63.617 62.300 -0.023 0.000 1.036 45 V CB -0.407 31.402 31.823 -0.022 0.000 0.654 45 V HN 0.134 nan 8.190 nan 0.000 0.451 46 V N -0.130 119.766 119.914 -0.030 0.000 2.255 46 V HA -0.315 3.805 4.120 -0.000 0.000 0.247 46 V C 2.588 178.658 176.094 -0.040 0.000 1.051 46 V CA 2.333 64.611 62.300 -0.037 0.000 1.018 46 V CB -0.797 31.007 31.823 -0.032 0.000 0.641 46 V HN 0.456 nan 8.190 nan 0.000 0.445 47 R N -0.276 120.206 120.500 -0.031 0.000 2.081 47 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 47 R C 2.420 178.703 176.300 -0.029 0.000 1.131 47 R CA 1.475 57.559 56.100 -0.028 0.000 0.960 47 R CB -0.553 29.736 30.300 -0.019 0.000 0.856 47 R HN 0.561 nan 8.270 nan 0.000 0.436 48 A N 0.956 123.761 122.820 -0.025 0.000 1.873 48 A HA -0.082 4.238 4.320 -0.000 0.000 0.215 48 A C 2.330 179.894 177.584 -0.032 0.000 1.186 48 A CA 1.602 53.627 52.037 -0.019 0.000 0.616 48 A CB -0.612 18.381 19.000 -0.010 0.000 0.823 48 A HN 0.398 nan 8.150 nan 0.000 0.442 49 A N -0.871 121.920 122.820 -0.048 0.000 1.877 49 A HA -0.218 4.101 4.320 -0.000 0.000 0.216 49 A C 2.211 179.721 177.584 -0.124 0.000 1.186 49 A CA 1.785 53.773 52.037 -0.081 0.000 0.620 49 A CB -0.695 18.255 19.000 -0.083 0.000 0.822 49 A HN 0.638 nan 8.150 nan 0.000 0.443 50 Q N -0.490 119.247 119.800 -0.105 0.000 2.077 50 Q HA -0.239 4.101 4.340 -0.000 0.000 0.206 50 Q C 2.206 178.150 176.000 -0.093 0.000 0.989 50 Q CA 2.013 57.750 55.803 -0.110 0.000 0.853 50 Q CB -0.358 28.334 28.738 -0.076 0.000 0.907 50 Q HN 0.623 nan 8.270 nan 0.000 0.418 51 A N 0.706 123.491 122.820 -0.058 0.000 1.933 51 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 51 A C 1.963 179.531 177.584 -0.027 0.000 1.175 51 A CA 1.252 53.270 52.037 -0.032 0.000 0.628 51 A CB -0.498 18.494 19.000 -0.013 0.000 0.814 51 A HN 0.451 nan 8.150 nan 0.000 0.444 52 I N -0.123 120.425 120.570 -0.037 0.000 2.202 52 I HA -0.197 3.973 4.170 -0.000 0.000 0.242 52 I C 2.482 178.574 176.117 -0.042 0.000 1.091 52 I CA 1.159 62.455 61.300 -0.008 0.000 1.368 52 I CB -1.276 36.729 38.000 0.009 0.000 1.058 52 I HN 0.299 nan 8.210 nan 0.000 0.410 53 L N 0.177 121.271 121.223 -0.215 0.000 2.079 53 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 53 L C 2.762 179.551 176.870 -0.134 0.000 1.081 53 L CA 1.372 55.987 54.840 -0.375 0.000 0.752 53 L CB -0.630 41.103 42.059 -0.542 0.000 0.896 53 L HN 0.207 nan 8.230 nan 0.000 0.433 54 R N -0.229 120.222 120.500 -0.082 0.000 2.152 54 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 54 R C 2.148 178.461 176.300 0.022 0.000 1.117 54 R CA 1.605 57.689 56.100 -0.026 0.000 0.981 54 R CB -0.184 30.101 30.300 -0.025 0.000 0.870 54 R HN 0.467 nan 8.270 nan 0.000 0.451 55 S N -1.124 114.601 115.700 0.041 0.000 2.539 55 S HA 0.050 4.520 4.470 -0.000 0.000 0.221 55 S C 0.507 175.172 174.600 0.108 0.000 0.987 55 S CA -0.365 57.873 58.200 0.063 0.000 0.929 55 S CB 0.490 63.718 63.200 0.046 0.000 0.832 55 S HN 0.202 nan 8.310 nan 0.000 0.492 56 T N -0.420 114.244 114.554 0.184 0.000 2.906 56 T HA 0.542 4.892 4.350 -0.000 0.000 0.295 56 T C -0.205 174.693 174.700 0.331 0.000 1.075 56 T CA -0.321 61.934 62.100 0.258 0.000 1.005 56 T CB 1.852 70.947 68.868 0.378 0.000 1.136 56 T HN 0.042 nan 8.240 nan 0.000 0.498 57 D N -0.588 119.920 120.400 0.179 0.000 2.350 57 D HA 0.226 4.866 4.640 -0.000 0.000 0.213 57 D C 1.659 177.917 176.300 -0.070 0.000 1.031 57 D CA 0.578 54.642 54.000 0.107 0.000 0.861 57 D CB -0.538 40.277 40.800 0.025 0.000 0.926 57 D HN 1.300 nan 8.370 nan 0.000 0.520 58 G N 0.034 108.567 108.800 -0.446 0.000 2.159 58 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.256 58 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.256 58 G C 0.903 175.352 174.900 -0.751 0.000 0.977 58 G CA 0.583 44.835 45.100 -1.414 0.000 0.652 58 G HN 0.444 nan 8.290 nan 0.000 0.531 59 Q N -0.575 118.982 119.800 -0.404 0.000 2.514 59 Q HA 0.264 4.604 4.340 -0.000 0.000 0.208 59 Q C 1.506 177.386 176.000 -0.201 0.000 0.938 59 Q CA 0.505 56.156 55.803 -0.254 0.000 0.892 59 Q CB 0.284 28.932 28.738 -0.150 0.000 1.050 59 Q HN 0.399 nan 8.270 nan 0.000 0.595 60 S N 2.386 117.998 115.700 -0.147 0.000 2.515 60 S HA 0.107 4.577 4.470 -0.000 0.000 0.285 60 S C -2.388 172.152 174.600 -0.100 0.000 1.265 60 S CA -1.212 56.934 58.200 -0.091 0.000 1.079 60 S CB 0.336 63.509 63.200 -0.045 0.000 0.877 60 S HN -0.074 nan 8.310 nan 0.000 0.493 61 P HA 0.108 nan 4.420 nan 0.000 0.268 61 P C -0.934 176.364 177.300 -0.003 0.000 1.205 61 P CA -0.377 62.692 63.100 -0.051 0.000 0.771 61 P CB 0.472 32.153 31.700 -0.031 0.000 0.858 62 V N 3.368 123.302 119.914 0.033 0.000 2.555 62 V HA 0.204 4.324 4.120 -0.000 0.000 0.286 62 V C 1.036 177.167 176.094 0.061 0.000 1.044 62 V CA 0.046 62.394 62.300 0.080 0.000 1.026 62 V CB 0.588 32.505 31.823 0.156 0.000 0.981 62 V HN 0.694 nan 8.190 nan 0.000 0.480 63 T N 0.412 114.999 114.554 0.055 0.000 2.927 63 T HA 0.214 4.564 4.350 -0.000 0.000 0.281 63 T C 1.124 175.856 174.700 0.053 0.000 0.998 63 T CA -0.116 62.012 62.100 0.047 0.000 1.019 63 T CB 1.323 70.214 68.868 0.038 0.000 1.061 63 T HN 0.774 nan 8.240 nan 0.000 0.518 64 D N 0.593 121.024 120.400 0.052 0.000 2.149 64 D HA -0.201 4.439 4.640 -0.000 0.000 0.198 64 D C 0.998 177.333 176.300 0.059 0.000 0.990 64 D CA 1.331 55.365 54.000 0.057 0.000 0.839 64 D CB -0.392 40.445 40.800 0.062 0.000 0.948 64 D HN 0.581 nan 8.370 nan 0.000 0.460 65 D N 0.987 121.420 120.400 0.053 0.000 2.117 65 D HA -0.125 4.515 4.640 -0.000 0.000 0.198 65 D C 1.668 177.997 176.300 0.049 0.000 0.982 65 D CA 0.978 55.008 54.000 0.050 0.000 0.828 65 D CB -0.263 40.560 40.800 0.039 0.000 0.967 65 D HN 0.268 nan 8.370 nan 0.000 0.464 66 D N 0.623 121.053 120.400 0.050 0.000 2.104 66 D HA -0.106 4.534 4.640 -0.000 0.000 0.194 66 D C 2.353 178.687 176.300 0.056 0.000 0.994 66 D CA 0.542 54.573 54.000 0.053 0.000 0.830 66 D CB -0.261 40.576 40.800 0.063 0.000 0.959 66 D HN 0.289 nan 8.370 nan 0.000 0.452 67 I N 0.489 121.094 120.570 0.059 0.000 2.202 67 I HA -0.209 3.961 4.170 -0.000 0.000 0.242 67 I C 2.670 178.821 176.117 0.057 0.000 1.091 67 I CA 0.704 62.036 61.300 0.054 0.000 1.368 67 I CB -0.222 37.809 38.000 0.051 0.000 1.058 67 I HN -0.085 nan 8.210 nan 0.000 0.410 68 R N 1.203 121.743 120.500 0.067 0.000 2.096 68 R HA -0.223 4.117 4.340 -0.000 0.000 0.240 68 R C 2.141 178.506 176.300 0.109 0.000 1.139 68 R CA 2.070 58.223 56.100 0.088 0.000 0.952 68 R CB -0.187 30.172 30.300 0.098 0.000 0.854 68 R HN 0.382 nan 8.270 nan 0.000 0.436 69 N N 0.303 119.051 118.700 0.080 0.000 2.142 69 N HA -0.136 4.604 4.740 -0.000 0.000 0.186 69 N C 1.615 177.172 175.510 0.078 0.000 1.023 69 N CA 1.502 54.593 53.050 0.067 0.000 0.852 69 N CB -0.480 38.026 38.487 0.031 0.000 0.998 69 N HN 0.318 nan 8.380 nan 0.000 0.424 70 A N 0.893 123.749 122.820 0.061 0.000 1.883 70 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 70 A C 2.533 180.151 177.584 0.057 0.000 1.186 70 A CA 1.599 53.665 52.037 0.049 0.000 0.624 70 A CB -0.897 18.124 19.000 0.035 0.000 0.822 70 A HN 0.107 nan 8.150 nan 0.000 0.444 71 V N -0.673 119.276 119.914 0.059 0.000 2.343 71 V HA -0.290 3.829 4.120 -0.000 0.000 0.247 71 V C 2.394 178.526 176.094 0.063 0.000 1.051 71 V CA 2.443 64.769 62.300 0.042 0.000 1.036 71 V CB -1.101 30.737 31.823 0.025 0.000 0.654 71 V HN 0.822 nan 8.190 nan 0.000 0.451 72 H N 0.122 119.200 119.070 0.014 0.000 2.319 72 H HA -0.298 4.258 4.556 0.000 0.000 0.297 72 H C 2.420 177.754 175.328 0.010 0.000 1.097 72 H CA 2.311 58.368 56.048 0.015 0.000 1.285 72 H CB 0.073 29.846 29.762 0.020 0.000 1.368 72 H HN 0.447 nan 8.280 nan 0.000 0.495 73 Q N 0.631 120.554 119.800 0.205 0.000 2.152 73 Q HA -0.153 4.187 4.340 -0.000 0.000 0.206 73 Q C 1.961 178.005 176.000 0.074 0.000 0.985 73 Q CA 2.246 58.120 55.803 0.117 0.000 0.863 73 Q CB -0.386 28.391 28.738 0.066 0.000 0.904 73 Q HN 0.705 nan 8.270 nan 0.000 0.422 74 I N -0.041 120.558 120.570 0.050 0.000 2.339 74 I HA -0.101 4.069 4.170 -0.000 0.000 0.245 74 I C 2.099 178.218 176.117 0.003 0.000 1.096 74 I CA 1.046 62.357 61.300 0.019 0.000 1.408 74 I CB -0.204 37.800 38.000 0.008 0.000 1.092 74 I HN 0.373 nan 8.210 nan 0.000 0.423 75 I N -1.566 118.993 120.570 -0.019 0.000 3.728 75 I HA 0.141 4.311 4.170 -0.000 0.000 0.307 75 I C 0.012 176.089 176.117 -0.067 0.000 1.276 75 I CA 0.179 61.451 61.300 -0.047 0.000 1.285 75 I CB -0.311 37.648 38.000 -0.069 0.000 1.038 75 I HN 0.196 nan 8.210 nan 0.000 0.445 76 E N 2.775 122.945 120.200 -0.049 0.000 2.297 76 E HA -0.229 4.121 4.350 -0.000 0.000 0.228 76 E C -0.491 176.031 176.600 -0.129 0.000 1.213 76 E CA 0.854 57.244 56.400 -0.017 0.000 0.712 76 E CB -1.457 28.256 29.700 0.022 0.000 1.202 76 E HN 0.885 nan 8.360 nan 0.000 0.376 77 K N -1.459 118.685 120.400 -0.427 0.000 2.642 77 K HA 0.460 4.780 4.320 -0.000 0.000 0.290 77 K C -0.983 175.199 176.600 -0.696 0.000 1.006 77 K CA -1.125 54.915 56.287 -0.411 0.000 0.869 77 K CB 1.073 33.474 32.500 -0.166 0.000 1.499 77 K HN -0.086 nan 8.250 nan 0.000 0.403 78 E N 2.106 122.121 120.200 -0.308 0.000 2.351 78 E HA 0.176 4.526 4.350 -0.000 0.000 0.266 78 E C -2.285 174.293 176.600 -0.037 0.000 1.031 78 E CA -1.280 55.067 56.400 -0.090 0.000 0.911 78 E CB 0.505 30.260 29.700 0.092 0.000 0.986 78 E HN 0.259 nan 8.360 nan 0.000 0.446 79 P HA 0.076 nan 4.420 nan 0.000 0.272 79 P C -0.722 176.600 177.300 0.036 0.000 1.223 79 P CA -0.296 62.803 63.100 -0.002 0.000 0.784 79 P CB 0.871 32.584 31.700 0.022 0.000 0.923 80 T N -1.616 112.880 114.554 -0.097 0.000 2.862 80 T HA 0.504 4.854 4.350 -0.000 0.000 0.276 80 T C 1.304 175.821 174.700 -0.305 0.000 0.974 80 T CA -0.132 61.755 62.100 -0.356 0.000 0.966 80 T CB 0.734 69.226 68.868 -0.627 0.000 1.072 80 T HN 0.253 nan 8.240 nan 0.000 0.538 81 A N -0.097 122.436 122.820 -0.479 0.000 1.933 81 A HA -0.048 4.272 4.320 -0.000 0.000 0.218 81 A C 2.318 179.807 177.584 -0.159 0.000 1.175 81 A CA 1.315 53.233 52.037 -0.198 0.000 0.628 81 A CB -0.998 17.926 19.000 -0.127 0.000 0.814 81 A HN 0.915 nan 8.150 nan 0.000 0.444 82 E N 0.148 120.206 120.200 -0.238 0.000 2.077 82 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 82 E C 1.911 178.445 176.600 -0.109 0.000 0.989 82 E CA 1.433 57.740 56.400 -0.154 0.000 0.800 82 E CB -0.169 29.421 29.700 -0.183 0.000 0.746 82 E HN 0.771 nan 8.360 nan 0.000 0.452 83 E N 0.224 120.348 120.200 -0.126 0.000 2.051 83 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 83 E C 2.314 178.887 176.600 -0.046 0.000 0.991 83 E CA 1.041 57.394 56.400 -0.079 0.000 0.799 83 E CB -0.124 29.527 29.700 -0.081 0.000 0.748 83 E HN 0.254 nan 8.360 nan 0.000 0.449 84 I N 1.679 122.226 120.570 -0.038 0.000 2.163 84 I HA -0.306 3.864 4.170 -0.000 0.000 0.243 84 I C 1.954 178.071 176.117 -0.001 0.000 1.085 84 I CA 0.870 62.167 61.300 -0.004 0.000 1.347 84 I CB -0.300 37.710 38.000 0.015 0.000 1.044 84 I HN 0.115 nan 8.210 nan 0.000 0.408 85 N N 0.586 119.279 118.700 -0.011 0.000 2.166 85 N HA -0.197 4.543 4.740 -0.000 0.000 0.186 85 N C 1.824 177.332 175.510 -0.003 0.000 1.019 85 N CA 1.184 54.234 53.050 -0.002 0.000 0.856 85 N CB -0.331 38.153 38.487 -0.006 0.000 0.993 85 N HN 0.492 nan 8.380 nan 0.000 0.426 86 Q N 0.182 119.972 119.800 -0.016 0.000 2.096 86 Q HA -0.072 4.268 4.340 -0.000 0.000 0.204 86 Q C 2.028 178.024 176.000 -0.007 0.000 0.982 86 Q CA 1.204 56.999 55.803 -0.014 0.000 0.850 86 Q CB -0.006 28.718 28.738 -0.024 0.000 0.901 86 Q HN 0.180 nan 8.270 nan 0.000 0.422 87 V N 0.694 120.605 119.914 -0.004 0.000 2.379 87 V HA -0.219 3.901 4.120 -0.000 0.000 0.245 87 V C 2.252 178.355 176.094 0.016 0.000 1.044 87 V CA 1.589 63.890 62.300 0.001 0.000 1.036 87 V CB -0.989 30.836 31.823 0.003 0.000 0.664 87 V HN 0.375 nan 8.190 nan 0.000 0.453 88 A N 0.383 123.218 122.820 0.025 0.000 1.908 88 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 88 A C 2.454 180.061 177.584 0.038 0.000 1.181 88 A CA 2.254 54.315 52.037 0.041 0.000 0.627 88 A CB -0.857 18.167 19.000 0.040 0.000 0.818 88 A HN 0.572 nan 8.150 nan 0.000 0.445 89 A N -0.347 122.488 122.820 0.024 0.000 1.908 89 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 89 A C 2.199 179.795 177.584 0.020 0.000 1.181 89 A CA 2.273 54.322 52.037 0.021 0.000 0.627 89 A CB -0.445 18.561 19.000 0.010 0.000 0.818 89 A HN 0.468 nan 8.150 nan 0.000 0.445 90 R N -0.048 120.459 120.500 0.011 0.000 2.075 90 R HA 0.038 4.378 4.340 -0.000 0.000 0.232 90 R C 1.884 178.188 176.300 0.007 0.000 1.126 90 R CA 1.542 57.642 56.100 0.000 0.000 0.963 90 R CB -0.847 29.444 30.300 -0.015 0.000 0.858 90 R HN 0.514 nan 8.270 nan 0.000 0.435 91 L N -0.189 121.049 121.223 0.024 0.000 2.083 91 L HA -0.061 4.279 4.340 -0.000 0.000 0.209 91 L C 2.437 179.379 176.870 0.120 0.000 1.083 91 L CA 1.304 56.181 54.840 0.061 0.000 0.752 91 L CB -0.604 41.522 42.059 0.111 0.000 0.899 91 L HN 0.306 nan 8.230 nan 0.000 0.433 92 A N 0.054 122.929 122.820 0.092 0.000 1.972 92 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 92 A C 2.486 180.114 177.584 0.073 0.000 1.169 92 A CA 1.896 53.985 52.037 0.087 0.000 0.635 92 A CB -0.669 18.366 19.000 0.058 0.000 0.810 92 A HN 0.525 nan 8.150 nan 0.000 0.446 93 S N -0.254 115.477 115.700 0.051 0.000 2.507 93 S HA -0.017 4.453 4.470 -0.000 0.000 0.235 93 S C 1.167 175.794 174.600 0.045 0.000 0.988 93 S CA 1.151 59.373 58.200 0.037 0.000 0.944 93 S CB -0.660 62.551 63.200 0.017 0.000 0.762 93 S HN 1.117 nan 8.310 nan 0.000 0.526 94 V N -2.900 117.054 119.914 0.066 0.000 3.214 94 V HA 0.728 4.848 4.120 -0.000 0.000 0.330 94 V C 1.204 177.417 176.094 0.197 0.000 1.403 94 V CA -0.161 62.190 62.300 0.086 0.000 1.143 94 V CB -0.831 30.997 31.823 0.009 0.000 1.098 94 V HN 0.644 nan 8.190 nan 0.000 0.463 95 G N -0.665 108.243 108.800 0.179 0.000 2.179 95 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.257 95 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.257 95 G C -0.003 175.051 174.900 0.257 0.000 1.010 95 G CA 0.359 45.567 45.100 0.180 0.000 0.736 95 G HN 0.678 nan 8.290 nan 0.000 0.513 96 W N 1.508 122.809 121.300 0.003 0.000 2.238 96 W HA 0.373 5.033 4.660 -0.000 0.000 0.321 96 W C -1.503 175.019 176.519 0.004 0.000 1.293 96 W CA -1.558 55.789 57.345 0.004 0.000 1.204 96 W CB 1.052 30.515 29.460 0.004 0.000 1.167 96 W HN 0.108 nan 8.180 nan 0.000 0.553 97 P HA 0.186 nan 4.420 nan 0.000 0.276 97 P C -1.084 176.207 177.300 -0.016 0.000 1.230 97 P CA 0.307 63.342 63.100 -0.109 0.000 0.776 97 P CB 1.277 32.851 31.700 -0.210 0.000 0.888 98 L N 1.919 123.150 121.223 0.014 0.000 2.381 98 L HA 0.664 5.004 4.340 -0.000 0.000 0.268 98 L C 0.615 177.497 176.870 0.020 0.000 0.997 98 L CA -1.005 53.858 54.840 0.039 0.000 0.818 98 L CB 2.057 44.149 42.059 0.055 0.000 1.310 98 L HN 0.385 nan 8.230 nan 0.000 0.416 99 A N 0.000 122.835 122.820 0.026 0.000 2.254 99 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 99 A CA 0.000 52.048 52.037 0.019 0.000 0.836 99 A CB 0.000 19.012 19.000 0.020 0.000 0.831 99 A HN 0.000 nan 8.150 nan 0.000 0.486