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 3cq3_1_B DATA FIRST_RESID 5 DATA SEQUENCE NPLEAQAWAL LEAVYDPELG LDVVNLGLIY DLVVEPPRAY VRXTLTTPGC DATA SEQUENCE PLHDSLGEAV RQALSRLPGV EEVEVEVTFE PPWTLARLSE KARRLLGW 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.537 175.510 0.044 0.000 1.280 5 N CA 0.000 53.073 53.050 0.039 0.000 0.885 5 N CB 0.000 38.505 38.487 0.030 0.000 1.341 6 P HA 0.159 nan 4.420 nan 0.000 0.229 6 P C 1.312 178.631 177.300 0.032 0.000 1.160 6 P CA 0.613 63.734 63.100 0.036 0.000 0.777 6 P CB 0.225 31.940 31.700 0.025 0.000 0.814 7 L N -0.505 120.729 121.223 0.018 0.000 2.156 7 L HA -0.124 4.215 4.340 -0.001 0.000 0.208 7 L C 2.362 179.224 176.870 -0.013 0.000 1.095 7 L CA 1.195 56.034 54.840 -0.001 0.000 0.770 7 L CB -0.500 41.552 42.059 -0.012 0.000 0.914 7 L HN -0.026 nan 8.230 nan 0.000 0.439 8 E N 0.193 120.399 120.200 0.010 0.000 2.051 8 E HA -0.212 4.137 4.350 -0.001 0.000 0.192 8 E C 2.261 178.919 176.600 0.096 0.000 0.991 8 E CA 1.401 57.804 56.400 0.005 0.000 0.799 8 E CB -0.172 29.588 29.700 0.101 0.000 0.748 8 E HN 0.461 nan 8.360 nan 0.000 0.449 9 A N 1.164 124.083 122.820 0.165 0.000 1.933 9 A HA -0.242 4.078 4.320 -0.001 0.000 0.218 9 A C 2.162 179.836 177.584 0.150 0.000 1.175 9 A CA 1.763 53.928 52.037 0.214 0.000 0.628 9 A CB -0.537 18.541 19.000 0.130 0.000 0.814 9 A HN 0.238 nan 8.150 nan 0.000 0.444 10 Q N -0.809 119.031 119.800 0.067 0.000 2.119 10 Q HA -0.082 4.257 4.340 -0.001 0.000 0.201 10 Q C 2.270 178.272 176.000 0.003 0.000 0.972 10 Q CA 1.241 57.065 55.803 0.035 0.000 0.847 10 Q CB -0.309 28.435 28.738 0.010 0.000 0.903 10 Q HN 0.640 nan 8.270 nan 0.000 0.433 11 A N 0.069 122.848 122.820 -0.069 0.000 1.883 11 A HA -0.211 4.108 4.320 -0.001 0.000 0.217 11 A C 1.636 179.107 177.584 -0.189 0.000 1.186 11 A CA 1.452 53.373 52.037 -0.194 0.000 0.624 11 A CB -1.233 17.555 19.000 -0.354 0.000 0.822 11 A HN 0.637 nan 8.150 nan 0.000 0.444 12 W N -0.441 120.849 121.300 -0.015 0.000 2.358 12 W HA -0.055 4.605 4.660 -0.000 0.000 0.303 12 W C 2.804 179.307 176.519 -0.026 0.000 1.208 12 W CA 1.141 58.473 57.345 -0.022 0.000 1.274 12 W CB -0.179 29.272 29.460 -0.015 0.000 1.138 12 W HN 0.402 nan 8.180 nan 0.000 0.515 13 A N 0.197 123.142 122.820 0.207 0.000 1.940 13 A HA -0.185 4.134 4.320 -0.001 0.000 0.219 13 A C 1.922 179.549 177.584 0.071 0.000 1.176 13 A CA 1.506 53.613 52.037 0.117 0.000 0.631 13 A CB -0.991 18.060 19.000 0.084 0.000 0.814 13 A HN 0.320 nan 8.150 nan 0.000 0.446 14 L N -0.775 120.471 121.223 0.038 0.000 2.056 14 L HA -0.136 4.204 4.340 -0.001 0.000 0.207 14 L C 2.479 179.349 176.870 0.000 0.000 1.078 14 L CA 0.917 55.762 54.840 0.008 0.000 0.749 14 L CB -0.458 41.586 42.059 -0.025 0.000 0.901 14 L HN 0.367 nan 8.230 nan 0.000 0.433 15 L N -0.572 120.648 121.223 -0.004 0.000 2.141 15 L HA -0.162 4.177 4.340 -0.001 0.000 0.209 15 L C 2.198 179.062 176.870 -0.011 0.000 1.094 15 L CA 1.018 55.848 54.840 -0.016 0.000 0.763 15 L CB -0.449 41.602 42.059 -0.015 0.000 0.908 15 L HN 0.290 nan 8.230 nan 0.000 0.437 16 E N 0.218 120.434 120.200 0.027 0.000 2.472 16 E HA -0.113 4.236 4.350 -0.001 0.000 0.200 16 E C 1.807 178.358 176.600 -0.081 0.000 1.046 16 E CA 0.698 57.077 56.400 -0.036 0.000 0.871 16 E CB 0.034 29.747 29.700 0.021 0.000 0.806 16 E HN 0.465 nan 8.360 nan 0.000 0.533 17 A N 0.559 123.381 122.820 0.003 0.000 2.308 17 A HA 0.130 4.449 4.320 -0.001 0.000 0.217 17 A C 0.701 178.379 177.584 0.156 0.000 1.216 17 A CA -0.144 51.964 52.037 0.119 0.000 0.864 17 A CB 0.655 19.716 19.000 0.102 0.000 0.902 17 A HN 0.004 nan 8.150 nan 0.000 0.499 18 V N 1.264 121.182 119.914 0.006 0.000 2.364 18 V HA 0.305 4.424 4.120 -0.001 0.000 0.272 18 V C -0.829 175.225 176.094 -0.065 0.000 1.036 18 V CA -0.363 61.952 62.300 0.026 0.000 0.880 18 V CB -0.027 31.777 31.823 -0.031 0.000 0.991 18 V HN 0.396 nan 8.190 nan 0.000 0.460 19 Y N 2.074 122.357 120.300 -0.028 0.000 2.387 19 Y HA 0.421 4.970 4.550 -0.001 0.000 0.330 19 Y C 0.332 176.205 175.900 -0.046 0.000 1.133 19 Y CA -1.164 56.916 58.100 -0.033 0.000 1.152 19 Y CB 1.326 39.771 38.460 -0.025 0.000 1.215 19 Y HN 0.658 nan 8.280 nan 0.000 0.466 20 D N 4.301 124.741 120.400 0.066 0.000 2.316 20 D HA 0.197 4.836 4.640 -0.001 0.000 0.245 20 D C -1.607 174.720 176.300 0.044 0.000 1.171 20 D CA -2.038 51.962 54.000 0.002 0.000 0.856 20 D CB 1.270 42.021 40.800 -0.081 0.000 1.090 20 D HN 0.196 nan 8.370 nan 0.000 0.476 21 P HA -0.201 nan 4.420 nan 0.000 0.215 21 P C 0.810 178.123 177.300 0.021 0.000 1.153 21 P CA 1.228 64.344 63.100 0.027 0.000 0.853 21 P CB 0.360 32.069 31.700 0.014 0.000 0.788 22 E N -0.449 119.756 120.200 0.009 0.000 2.106 22 E HA -0.058 4.291 4.350 -0.001 0.000 0.192 22 E C 2.074 178.692 176.600 0.030 0.000 0.984 22 E CA 0.871 57.281 56.400 0.015 0.000 0.806 22 E CB -0.231 29.472 29.700 0.005 0.000 0.750 22 E HN 0.300 nan 8.360 nan 0.000 0.458 23 L N -1.161 120.077 121.223 0.025 0.000 2.590 23 L HA 0.232 4.571 4.340 -0.001 0.000 0.227 23 L C 1.248 178.155 176.870 0.062 0.000 1.099 23 L CA 0.240 55.109 54.840 0.047 0.000 0.872 23 L CB 0.482 42.564 42.059 0.039 0.000 1.088 23 L HN 0.233 nan 8.230 nan 0.000 0.479 24 G N 1.402 110.250 108.800 0.079 0.000 2.179 24 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.257 24 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.257 24 G C -0.068 174.971 174.900 0.232 0.000 1.010 24 G CA 0.365 45.540 45.100 0.126 0.000 0.736 24 G HN 0.254 nan 8.290 nan 0.000 0.513 25 L N 0.303 121.633 121.223 0.178 0.000 2.333 25 L HA 0.490 4.829 4.340 -0.001 0.000 0.263 25 L C 0.323 177.070 176.870 -0.206 0.000 1.014 25 L CA -1.224 53.658 54.840 0.069 0.000 0.820 25 L CB 1.567 43.618 42.059 -0.013 0.000 1.352 25 L HN 0.349 nan 8.230 nan 0.000 0.421 26 D N 0.748 120.769 120.400 -0.632 0.000 2.362 26 D HA 0.031 4.670 4.640 -0.001 0.000 0.242 26 D C 1.173 177.288 176.300 -0.308 0.000 1.132 26 D CA -0.392 53.166 54.000 -0.738 0.000 0.907 26 D CB 2.155 42.451 40.800 -0.840 0.000 1.195 26 D HN 0.389 nan 8.370 nan 0.000 0.429 27 V N 0.385 120.161 119.914 -0.229 0.000 2.568 27 V HA -0.220 3.899 4.120 -0.001 0.000 0.253 27 V C 1.995 178.051 176.094 -0.063 0.000 1.072 27 V CA 1.128 63.341 62.300 -0.145 0.000 1.084 27 V CB -0.767 30.976 31.823 -0.134 0.000 0.676 27 V HN 0.516 nan 8.190 nan 0.000 0.469 28 V N 1.291 121.184 119.914 -0.035 0.000 2.283 28 V HA -0.139 3.980 4.120 -0.001 0.000 0.243 28 V C 2.601 178.697 176.094 0.004 0.000 1.039 28 V CA 2.356 64.688 62.300 0.053 0.000 1.016 28 V CB -1.003 30.881 31.823 0.102 0.000 0.650 28 V HN 0.565 nan 8.190 nan 0.000 0.449 29 N N 0.076 118.747 118.700 -0.050 0.000 2.396 29 N HA -0.010 4.729 4.740 -0.001 0.000 0.180 29 N C 1.712 177.227 175.510 0.007 0.000 1.028 29 N CA 0.923 53.947 53.050 -0.044 0.000 0.893 29 N CB -0.071 38.368 38.487 -0.079 0.000 0.967 29 N HN 0.401 nan 8.380 nan 0.000 0.440 30 L N -0.106 121.131 121.223 0.023 0.000 2.291 30 L HA 0.013 4.352 4.340 -0.001 0.000 0.214 30 L C 1.182 178.257 176.870 0.342 0.000 1.120 30 L CA 0.578 55.502 54.840 0.141 0.000 0.799 30 L CB -0.266 41.795 42.059 0.002 0.000 0.925 30 L HN 0.229 nan 8.230 nan 0.000 0.446 31 G N -0.438 108.498 108.800 0.227 0.000 2.132 31 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.228 31 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.228 31 G C 0.645 175.759 174.900 0.357 0.000 1.000 31 G CA 0.144 45.437 45.100 0.320 0.000 0.693 31 G HN 0.286 nan 8.290 nan 0.000 0.515 32 L N -0.058 121.221 121.223 0.092 0.000 2.418 32 L HA 0.230 4.570 4.340 -0.001 0.000 0.218 32 L C 1.044 177.792 176.870 -0.203 0.000 1.125 32 L CA 0.262 55.008 54.840 -0.156 0.000 0.835 32 L CB -0.132 41.745 42.059 -0.303 0.000 0.953 32 L HN 0.209 nan 8.230 nan 0.000 0.454 33 I N -0.346 120.244 120.570 0.032 0.000 2.312 33 I HA 0.001 4.170 4.170 -0.001 0.000 0.291 33 I C 0.822 177.130 176.117 0.317 0.000 1.031 33 I CA 0.208 61.563 61.300 0.092 0.000 1.293 33 I CB 0.222 38.362 38.000 0.234 0.000 1.403 33 I HN 0.152 nan 8.210 nan 0.000 0.484 34 Y N 2.589 122.930 120.300 0.069 0.000 2.436 34 Y HA 0.052 4.602 4.550 -0.001 0.000 0.288 34 Y C 0.689 176.650 175.900 0.102 0.000 1.112 34 Y CA -0.259 57.891 58.100 0.084 0.000 1.220 34 Y CB 0.837 39.328 38.460 0.052 0.000 1.073 34 Y HN 0.501 nan 8.280 nan 0.000 0.552 35 D N -0.445 120.093 120.400 0.230 0.000 2.654 35 D HA 0.367 5.006 4.640 -0.001 0.000 0.231 35 D C -2.212 174.124 176.300 0.059 0.000 1.239 35 D CA -0.457 53.657 54.000 0.191 0.000 0.790 35 D CB 2.234 43.186 40.800 0.254 0.000 1.480 35 D HN -0.088 nan 8.370 nan 0.000 0.442 36 L N 2.702 123.970 121.223 0.075 0.000 2.516 36 L HA 0.681 5.020 4.340 -0.001 0.000 0.267 36 L C -1.936 174.946 176.870 0.020 0.000 0.957 36 L CA -0.473 54.315 54.840 -0.087 0.000 0.860 36 L CB 1.875 43.688 42.059 -0.410 0.000 1.265 36 L HN 0.260 nan 8.230 nan 0.000 0.403 37 V N 5.567 125.527 119.914 0.077 0.000 2.482 37 V HA 0.554 4.673 4.120 -0.001 0.000 0.295 37 V C -0.766 175.346 176.094 0.030 0.000 1.026 37 V CA -0.648 61.703 62.300 0.084 0.000 0.856 37 V CB 2.004 33.912 31.823 0.141 0.000 1.001 37 V HN 0.459 nan 8.190 nan 0.000 0.424 38 V N 4.663 124.570 119.914 -0.012 0.000 2.313 38 V HA 0.493 4.612 4.120 -0.001 0.000 0.278 38 V C -0.130 175.958 176.094 -0.010 0.000 1.017 38 V CA -0.386 61.898 62.300 -0.026 0.000 0.823 38 V CB 1.278 33.064 31.823 -0.061 0.000 1.010 38 V HN 0.965 nan 8.190 nan 0.000 0.443 39 E N 5.622 125.820 120.200 -0.005 0.000 2.731 39 E HA 0.311 4.660 4.350 -0.001 0.000 0.248 39 E C -2.763 173.833 176.600 -0.007 0.000 1.084 39 E CA -1.877 54.520 56.400 -0.005 0.000 0.776 39 E CB 1.884 31.581 29.700 -0.005 0.000 1.404 39 E HN 0.446 nan 8.360 nan 0.000 0.395 40 P HA -0.107 nan 4.420 nan 0.000 0.263 40 P C -1.727 175.568 177.300 -0.008 0.000 1.162 40 P CA -0.407 62.687 63.100 -0.009 0.000 0.758 40 P CB 0.186 31.881 31.700 -0.009 0.000 0.773 41 P HA 0.084 nan 4.420 nan 0.000 0.255 41 P C -0.172 177.123 177.300 -0.008 0.000 1.301 41 P CA 0.554 63.649 63.100 -0.009 0.000 0.817 41 P CB 0.698 32.394 31.700 -0.008 0.000 1.259 42 R N 0.098 120.594 120.500 -0.006 0.000 2.740 42 R HA 0.765 5.104 4.340 -0.001 0.000 0.282 42 R C -0.725 175.578 176.300 0.005 0.000 0.969 42 R CA -0.729 55.371 56.100 0.001 0.000 0.918 42 R CB 2.274 32.577 30.300 0.006 0.000 1.175 42 R HN -0.067 nan 8.270 nan 0.000 0.464 43 A N 1.985 124.811 122.820 0.009 0.000 2.371 43 A HA 0.515 4.834 4.320 -0.001 0.000 0.311 43 A C -1.890 175.727 177.584 0.055 0.000 1.068 43 A CA -0.550 51.490 52.037 0.004 0.000 0.744 43 A CB 1.103 20.075 19.000 -0.046 0.000 1.239 43 A HN 0.754 nan 8.150 nan 0.000 0.435 44 Y N 1.927 122.179 120.300 -0.079 0.000 2.425 44 Y HA 0.650 5.199 4.550 -0.002 0.000 0.344 44 Y C -1.247 174.599 175.900 -0.091 0.000 0.969 44 Y CA -0.918 57.139 58.100 -0.072 0.000 1.052 44 Y CB 1.905 40.336 38.460 -0.049 0.000 1.215 44 Y HN 0.796 nan 8.280 nan 0.000 0.451 45 V N 7.765 127.219 119.914 -0.767 0.000 2.686 45 V HA 0.633 4.752 4.120 -0.001 0.000 0.306 45 V C -1.286 174.313 176.094 -0.825 0.000 1.065 45 V CA -0.598 61.303 62.300 -0.665 0.000 0.894 45 V CB 1.766 33.361 31.823 -0.380 0.000 1.004 45 V HN 1.006 nan 8.190 nan 0.000 0.424 49 L N 1.225 122.300 121.223 -0.248 0.000 2.301 49 L HA 0.543 4.883 4.340 -0.001 0.000 0.264 49 L C 1.878 178.634 176.870 -0.190 0.000 1.016 49 L CA -0.696 54.033 54.840 -0.186 0.000 0.821 49 L CB 1.981 44.036 42.059 -0.007 0.000 1.346 49 L HN 0.985 nan 8.230 nan 0.000 0.429 50 T N -4.099 110.245 114.554 -0.351 0.000 3.085 50 T HA 0.016 4.366 4.350 -0.001 0.000 0.263 50 T C 0.604 175.338 174.700 0.056 0.000 1.127 50 T CA 0.599 62.446 62.100 -0.422 0.000 1.103 50 T CB -0.444 68.049 68.868 -0.625 0.000 0.921 50 T HN 0.731 nan 8.240 nan 0.000 0.510 51 T N 0.003 114.603 114.554 0.076 0.000 2.906 51 T HA 0.681 5.030 4.350 -0.001 0.000 0.295 51 T C -3.224 171.512 174.700 0.060 0.000 1.061 51 T CA -1.971 60.184 62.100 0.091 0.000 1.000 51 T CB 2.242 71.141 68.868 0.050 0.000 1.103 51 T HN -0.053 nan 8.240 nan 0.000 0.486 52 P HA 0.577 nan 4.420 nan 0.000 0.276 52 P C 0.319 177.435 177.300 -0.307 0.000 1.252 52 P CA 0.186 63.053 63.100 -0.389 0.000 0.802 52 P CB 0.384 31.897 31.700 -0.311 0.000 1.035 53 G N -0.042 108.455 108.800 -0.505 0.000 2.907 53 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.686 53 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.686 53 G C -0.641 174.320 174.900 0.102 0.000 1.115 53 G CA -0.914 44.093 45.100 -0.155 0.000 0.760 53 G HN 0.692 nan 8.290 nan 0.000 0.620 54 C N 5.131 124.532 119.300 0.168 0.000 2.566 54 C HA 0.555 5.014 4.460 -0.001 0.000 0.393 54 C C -0.189 174.863 174.990 0.103 0.000 1.309 54 C CA -0.538 58.599 59.018 0.199 0.000 1.801 54 C CB 0.094 27.924 27.740 0.149 0.000 2.493 54 C HN 0.784 nan 8.230 nan 0.000 0.575 55 P HA 0.184 nan 4.420 nan 0.000 0.274 55 P C 0.624 177.955 177.300 0.052 0.000 1.246 55 P CA -0.293 62.845 63.100 0.062 0.000 0.795 55 P CB 0.800 32.536 31.700 0.060 0.000 1.006 56 L N -0.642 120.617 121.223 0.060 0.000 2.083 56 L HA -0.077 4.262 4.340 -0.001 0.000 0.209 56 L C 1.529 178.455 176.870 0.094 0.000 1.083 56 L CA 1.276 56.156 54.840 0.065 0.000 0.752 56 L CB -0.529 41.570 42.059 0.066 0.000 0.899 56 L HN 0.547 nan 8.230 nan 0.000 0.433 57 H N -0.156 118.915 119.070 0.002 0.000 3.013 57 H HA 0.141 4.696 4.556 -0.001 0.000 0.326 57 H C -1.382 173.939 175.328 -0.011 0.000 0.973 57 H CA -0.721 55.323 56.048 -0.006 0.000 1.369 57 H CB 1.330 31.088 29.762 -0.007 0.000 1.598 57 H HN -0.082 nan 8.280 nan 0.000 0.518 58 D N 3.373 123.637 120.400 -0.227 0.000 2.470 58 D HA 0.080 4.719 4.640 -0.001 0.000 0.226 58 D C 0.554 176.776 176.300 -0.130 0.000 1.196 58 D CA 0.156 54.081 54.000 -0.125 0.000 0.979 58 D CB 0.545 41.260 40.800 -0.142 0.000 1.059 58 D HN 0.440 nan 8.370 nan 0.000 0.515 59 S N 2.301 118.064 115.700 0.105 0.000 2.382 59 S HA -0.165 4.304 4.470 -0.001 0.000 0.228 59 S C 1.693 176.313 174.600 0.032 0.000 1.027 59 S CA 0.298 58.597 58.200 0.165 0.000 0.991 59 S CB 0.006 63.315 63.200 0.181 0.000 0.823 59 S HN 0.483 nan 8.310 nan 0.000 0.469 60 L N 2.041 123.257 121.223 -0.011 0.000 2.056 60 L HA 0.055 4.394 4.340 -0.001 0.000 0.207 60 L C 2.326 179.147 176.870 -0.082 0.000 1.078 60 L CA 1.857 56.668 54.840 -0.049 0.000 0.749 60 L CB -1.309 40.703 42.059 -0.078 0.000 0.901 60 L HN 0.327 nan 8.230 nan 0.000 0.433 61 G N -1.498 107.238 108.800 -0.107 0.000 2.432 61 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.219 61 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.219 61 G C 1.496 176.328 174.900 -0.114 0.000 1.135 61 G CA 0.866 45.886 45.100 -0.133 0.000 0.767 61 G HN 0.428 nan 8.290 nan 0.000 0.550 62 E N 1.068 121.209 120.200 -0.098 0.000 2.072 62 E HA 0.087 4.436 4.350 -0.001 0.000 0.191 62 E C 2.669 179.243 176.600 -0.043 0.000 0.985 62 E CA 1.311 57.667 56.400 -0.072 0.000 0.801 62 E CB -0.548 29.124 29.700 -0.047 0.000 0.750 62 E HN 0.256 nan 8.360 nan 0.000 0.452 63 A N 0.063 122.864 122.820 -0.030 0.000 1.902 63 A HA -0.127 4.192 4.320 -0.001 0.000 0.217 63 A C 2.499 180.057 177.584 -0.044 0.000 1.181 63 A CA 1.606 53.629 52.037 -0.022 0.000 0.623 63 A CB -0.780 18.215 19.000 -0.008 0.000 0.818 63 A HN 0.196 nan 8.150 nan 0.000 0.443 64 V N 0.066 119.937 119.914 -0.071 0.000 2.343 64 V HA -0.255 3.864 4.120 -0.001 0.000 0.247 64 V C 2.663 178.699 176.094 -0.096 0.000 1.051 64 V CA 2.258 64.501 62.300 -0.095 0.000 1.036 64 V CB -0.781 30.965 31.823 -0.129 0.000 0.654 64 V HN 0.640 nan 8.190 nan 0.000 0.451 65 R N -0.247 120.198 120.500 -0.092 0.000 2.083 65 R HA -0.223 4.117 4.340 -0.001 0.000 0.237 65 R C 2.419 178.682 176.300 -0.062 0.000 1.137 65 R CA 2.125 58.176 56.100 -0.082 0.000 0.951 65 R CB -0.263 29.991 30.300 -0.077 0.000 0.851 65 R HN 0.608 nan 8.270 nan 0.000 0.434 66 Q N -0.358 119.414 119.800 -0.047 0.000 2.061 66 Q HA -0.168 4.171 4.340 -0.001 0.000 0.204 66 Q C 2.179 178.158 176.000 -0.035 0.000 0.984 66 Q CA 1.825 57.608 55.803 -0.033 0.000 0.846 66 Q CB -0.206 28.520 28.738 -0.020 0.000 0.902 66 Q HN 0.439 nan 8.270 nan 0.000 0.421 67 A N 1.078 123.874 122.820 -0.040 0.000 1.865 67 A HA -0.191 4.129 4.320 -0.001 0.000 0.217 67 A C 2.084 179.636 177.584 -0.054 0.000 1.191 67 A CA 1.345 53.358 52.037 -0.040 0.000 0.623 67 A CB -0.841 18.133 19.000 -0.044 0.000 0.826 67 A HN 0.314 nan 8.150 nan 0.000 0.444 68 L N 0.630 121.808 121.223 -0.075 0.000 2.191 68 L HA -0.156 4.183 4.340 -0.001 0.000 0.212 68 L C 2.822 179.654 176.870 -0.063 0.000 1.103 68 L CA 1.410 56.198 54.840 -0.087 0.000 0.769 68 L CB -0.476 41.515 42.059 -0.114 0.000 0.908 68 L HN 0.636 nan 8.230 nan 0.000 0.438 69 S N -0.424 115.245 115.700 -0.051 0.000 2.507 69 S HA -0.132 4.338 4.470 -0.001 0.000 0.235 69 S C 1.879 176.461 174.600 -0.030 0.000 0.988 69 S CA 0.470 58.647 58.200 -0.038 0.000 0.944 69 S CB -0.286 62.895 63.200 -0.032 0.000 0.762 69 S HN 0.423 nan 8.310 nan 0.000 0.526 70 R N 0.228 120.710 120.500 -0.031 0.000 2.275 70 R HA 0.319 4.658 4.340 -0.001 0.000 0.199 70 R C 0.114 176.400 176.300 -0.023 0.000 0.989 70 R CA -0.013 56.073 56.100 -0.023 0.000 1.016 70 R CB -0.302 29.987 30.300 -0.019 0.000 0.918 70 R HN 0.410 nan 8.270 nan 0.000 0.473 71 L N 3.631 124.835 121.223 -0.032 0.000 2.490 71 L HA 0.097 4.437 4.340 -0.001 0.000 0.274 71 L C -1.820 175.037 176.870 -0.022 0.000 1.201 71 L CA -1.701 53.120 54.840 -0.031 0.000 0.869 71 L CB 0.168 42.201 42.059 -0.045 0.000 1.123 71 L HN -0.133 nan 8.230 nan 0.000 0.484 72 P HA 0.042 nan 4.420 nan 0.000 0.271 72 P C 0.688 177.980 177.300 -0.013 0.000 1.226 72 P CA 0.521 63.614 63.100 -0.012 0.000 0.765 72 P CB 1.185 32.881 31.700 -0.008 0.000 0.835 73 G N 2.009 110.802 108.800 -0.011 0.000 2.225 73 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.254 73 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.254 73 G C -0.022 174.870 174.900 -0.013 0.000 0.988 73 G CA -0.073 45.021 45.100 -0.011 0.000 0.625 73 G HN 0.537 nan 8.290 nan 0.000 0.527 74 V N 1.508 121.412 119.914 -0.017 0.000 2.385 74 V HA 0.450 4.570 4.120 -0.001 0.000 0.269 74 V C 0.993 177.076 176.094 -0.017 0.000 1.043 74 V CA 0.025 62.314 62.300 -0.019 0.000 0.906 74 V CB 1.543 33.349 31.823 -0.028 0.000 0.995 74 V HN 0.298 nan 8.190 nan 0.000 0.467 75 E N 2.761 122.952 120.200 -0.014 0.000 2.372 75 E HA 0.158 4.508 4.350 -0.001 0.000 0.201 75 E C 0.039 176.631 176.600 -0.013 0.000 0.938 75 E CA 0.262 56.655 56.400 -0.013 0.000 0.944 75 E CB 1.035 30.729 29.700 -0.010 0.000 0.937 75 E HN 0.743 nan 8.360 nan 0.000 0.495 76 E N 0.142 120.334 120.200 -0.012 0.000 2.210 76 E HA 0.396 4.745 4.350 -0.001 0.000 0.266 76 E C -1.209 175.384 176.600 -0.011 0.000 0.883 76 E CA -0.472 55.922 56.400 -0.010 0.000 0.761 76 E CB 2.885 32.582 29.700 -0.005 0.000 1.156 76 E HN -0.246 nan 8.360 nan 0.000 0.412 77 V N 2.520 122.424 119.914 -0.018 0.000 2.444 77 V HA 0.302 4.421 4.120 -0.001 0.000 0.294 77 V C -0.471 175.609 176.094 -0.024 0.000 1.022 77 V CA -0.789 61.495 62.300 -0.027 0.000 0.850 77 V CB 1.617 33.410 31.823 -0.051 0.000 0.992 77 V HN 0.650 nan 8.190 nan 0.000 0.426 78 E N 3.981 124.180 120.200 -0.001 0.000 2.109 78 E HA 0.527 4.876 4.350 -0.001 0.000 0.278 78 E C -1.444 175.104 176.600 -0.086 0.000 0.954 78 E CA -0.441 55.967 56.400 0.012 0.000 0.779 78 E CB 1.729 31.512 29.700 0.138 0.000 1.093 78 E HN 0.508 nan 8.360 nan 0.000 0.401 79 V N 5.442 125.288 119.914 -0.112 0.000 2.311 79 V HA 0.209 4.328 4.120 -0.001 0.000 0.275 79 V C -0.296 175.695 176.094 -0.172 0.000 1.022 79 V CA -0.744 61.444 62.300 -0.187 0.000 0.830 79 V CB 1.227 32.952 31.823 -0.164 0.000 1.012 79 V HN 0.636 nan 8.190 nan 0.000 0.452 80 E N 3.778 123.841 120.200 -0.229 0.000 2.115 80 E HA 0.368 4.717 4.350 -0.001 0.000 0.282 80 E C -0.721 175.758 176.600 -0.202 0.000 0.987 80 E CA -0.336 55.974 56.400 -0.150 0.000 0.797 80 E CB 2.145 31.810 29.700 -0.057 0.000 1.086 80 E HN 0.386 nan 8.360 nan 0.000 0.397 81 V N 3.548 123.339 119.914 -0.205 0.000 2.350 81 V HA 0.304 4.423 4.120 -0.001 0.000 0.276 81 V C 0.544 176.424 176.094 -0.358 0.000 1.028 81 V CA -0.249 61.868 62.300 -0.305 0.000 0.860 81 V CB 1.459 33.103 31.823 -0.298 0.000 0.990 81 V HN 0.577 nan 8.190 nan 0.000 0.453 82 T N 3.639 117.951 114.554 -0.403 0.000 2.907 82 T HA 0.651 5.001 4.350 -0.001 0.000 0.290 82 T C -0.403 174.000 174.700 -0.495 0.000 1.066 82 T CA -0.258 61.643 62.100 -0.332 0.000 1.012 82 T CB 1.306 70.153 68.868 -0.036 0.000 1.184 82 T HN 0.313 nan 8.240 nan 0.000 0.522 83 F N 0.758 120.773 119.950 0.108 0.000 2.735 83 F HA 0.436 4.963 4.527 -0.001 0.000 0.308 83 F C 0.672 176.578 175.800 0.177 0.000 1.112 83 F CA -0.538 57.545 58.000 0.139 0.000 1.235 83 F CB 0.677 39.732 39.000 0.092 0.000 1.027 83 F HN 0.455 nan 8.300 nan 0.000 0.528 84 E N 3.165 123.542 120.200 0.294 0.000 2.207 84 E HA 0.267 4.616 4.350 -0.001 0.000 0.250 84 E C -2.469 174.247 176.600 0.193 0.000 0.890 84 E CA -1.845 54.685 56.400 0.217 0.000 0.749 84 E CB 1.729 31.518 29.700 0.150 0.000 1.193 84 E HN -0.019 nan 8.360 nan 0.000 0.423 85 P HA 0.272 nan 4.420 nan 0.000 0.278 85 P C -2.649 174.836 177.300 0.309 0.000 1.258 85 P CA -1.758 61.419 63.100 0.128 0.000 0.811 85 P CB 0.568 32.258 31.700 -0.016 0.000 1.063 86 P HA 0.057 nan 4.420 nan 0.000 0.275 86 P C -0.837 176.689 177.300 0.377 0.000 1.228 86 P CA -0.157 63.151 63.100 0.346 0.000 0.786 86 P CB 0.664 32.497 31.700 0.222 0.000 0.927 87 W N 3.490 124.940 121.300 0.250 0.000 2.313 87 W HA 0.442 5.101 4.660 -0.001 0.000 0.328 87 W C -0.287 176.316 176.519 0.141 0.000 1.197 87 W CA 0.632 58.103 57.345 0.211 0.000 1.235 87 W CB 1.168 30.740 29.460 0.186 0.000 1.158 87 W HN 0.525 nan 8.180 nan 0.000 0.578 88 T N 2.093 116.164 114.554 -0.805 0.000 2.843 88 T HA 0.275 4.625 4.350 -0.001 0.000 0.302 88 T C 0.360 174.126 174.700 -1.557 0.000 1.232 88 T CA -0.862 60.724 62.100 -0.856 0.000 1.009 88 T CB 1.099 69.760 68.868 -0.345 0.000 1.254 88 T HN 0.517 nan 8.240 nan 0.000 0.504 89 L N 0.955 121.625 121.223 -0.922 0.000 2.447 89 L HA 0.013 4.352 4.340 -0.001 0.000 0.225 89 L C 2.931 179.655 176.870 -0.242 0.000 1.148 89 L CA 1.335 55.891 54.840 -0.474 0.000 0.808 89 L CB -0.693 41.389 42.059 0.039 0.000 0.928 89 L HN 0.958 nan 8.230 nan 0.000 0.448 90 A N -0.078 122.577 122.820 -0.275 0.000 2.172 90 A HA -0.143 4.177 4.320 -0.001 0.000 0.216 90 A C 2.242 179.753 177.584 -0.122 0.000 1.154 90 A CA 1.026 52.987 52.037 -0.127 0.000 0.701 90 A CB -0.373 18.555 19.000 -0.122 0.000 0.789 90 A HN 0.382 nan 8.150 nan 0.000 0.465 91 R N -0.680 119.681 120.500 -0.233 0.000 2.310 91 R HA 0.258 4.597 4.340 -0.001 0.000 0.202 91 R C -0.205 176.129 176.300 0.057 0.000 0.933 91 R CA -0.281 55.778 56.100 -0.068 0.000 1.054 91 R CB -0.163 30.115 30.300 -0.036 0.000 0.985 91 R HN 0.422 nan 8.270 nan 0.000 0.489 92 L N 1.816 123.060 121.223 0.035 0.000 2.483 92 L HA -0.004 4.336 4.340 -0.001 0.000 0.276 92 L C 0.987 177.859 176.870 0.004 0.000 1.213 92 L CA 0.024 54.889 54.840 0.041 0.000 0.843 92 L CB 0.508 42.529 42.059 -0.062 0.000 1.107 92 L HN 0.179 nan 8.230 nan 0.000 0.487 93 S N 0.651 116.341 115.700 -0.016 0.000 2.614 93 S HA 0.059 4.528 4.470 -0.001 0.000 0.265 93 S C 0.767 175.339 174.600 -0.046 0.000 1.303 93 S CA -0.613 57.568 58.200 -0.032 0.000 1.000 93 S CB 1.526 64.698 63.200 -0.048 0.000 0.935 93 S HN 0.646 nan 8.310 nan 0.000 0.551 94 E N 0.814 120.995 120.200 -0.033 0.000 2.153 94 E HA -0.131 4.218 4.350 -0.001 0.000 0.194 94 E C 1.895 178.471 176.600 -0.040 0.000 0.988 94 E CA 1.534 57.921 56.400 -0.021 0.000 0.811 94 E CB -0.165 29.527 29.700 -0.013 0.000 0.746 94 E HN 0.775 nan 8.360 nan 0.000 0.466 95 K N -0.613 119.756 120.400 -0.051 0.000 2.062 95 K HA -0.049 4.271 4.320 -0.001 0.000 0.205 95 K C 1.991 178.541 176.600 -0.083 0.000 1.051 95 K CA 1.072 57.326 56.287 -0.055 0.000 0.941 95 K CB -0.161 32.309 32.500 -0.050 0.000 0.719 95 K HN 0.150 nan 8.250 nan 0.000 0.440 96 A N 2.265 125.021 122.820 -0.107 0.000 1.902 96 A HA -0.167 4.152 4.320 -0.001 0.000 0.217 96 A C 1.766 179.176 177.584 -0.289 0.000 1.181 96 A CA 1.472 53.412 52.037 -0.161 0.000 0.623 96 A CB -0.552 18.362 19.000 -0.144 0.000 0.818 96 A HN 0.522 nan 8.150 nan 0.000 0.443 97 R N -0.153 120.163 120.500 -0.306 0.000 2.391 97 R HA 0.102 4.441 4.340 -0.001 0.000 0.225 97 R C 0.907 177.096 176.300 -0.185 0.000 1.079 97 R CA 0.757 56.583 56.100 -0.457 0.000 1.147 97 R CB -0.302 29.871 30.300 -0.212 0.000 1.103 97 R HN 0.699 nan 8.270 nan 0.000 0.499 98 R N -1.124 119.293 120.500 -0.139 0.000 2.582 98 R HA 0.197 4.536 4.340 -0.001 0.000 0.285 98 R C 1.127 177.398 176.300 -0.048 0.000 0.940 98 R CA -0.394 55.683 56.100 -0.038 0.000 1.072 98 R CB -0.095 30.201 30.300 -0.007 0.000 1.527 98 R HN 0.174 nan 8.270 nan 0.000 0.538 99 L N 0.894 122.060 121.223 -0.095 0.000 2.375 99 L HA 0.231 4.570 4.340 -0.001 0.000 0.215 99 L C 1.761 178.585 176.870 -0.077 0.000 1.108 99 L CA 0.614 55.416 54.840 -0.063 0.000 0.830 99 L CB 0.103 42.125 42.059 -0.060 0.000 0.959 99 L HN 0.174 nan 8.230 nan 0.000 0.457 100 L N -1.455 119.665 121.223 -0.171 0.000 2.168 100 L HA 0.161 4.500 4.340 -0.001 0.000 0.203 100 L C 1.683 178.558 176.870 0.008 0.000 1.078 100 L CA 1.113 55.848 54.840 -0.175 0.000 0.780 100 L CB -0.252 41.449 42.059 -0.596 0.000 0.939 100 L HN 0.368 nan 8.230 nan 0.000 0.451 101 G N -2.745 106.081 108.800 0.044 0.000 2.624 101 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.190 101 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.190 101 G C -0.120 174.954 174.900 0.290 0.000 1.008 101 G CA -0.541 44.660 45.100 0.169 0.000 0.731 101 G HN 0.004 nan 8.290 nan 0.000 0.478 102 W N 0.000 121.310 121.300 0.016 0.000 2.388 102 W HA 0.000 4.659 4.660 -0.001 0.000 0.303 102 W CA 0.000 57.352 57.345 0.011 0.000 1.226 102 W CB 0.000 29.466 29.460 0.011 0.000 1.126 102 W HN 0.000 nan 8.180 nan 0.000 0.535