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 3d3v_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.287 176.300 -0.022 0.000 1.140 0 M CA 0.000 55.283 55.300 -0.028 0.000 0.988 0 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 1 I N 1.962 122.504 120.570 -0.046 0.000 2.440 1 I HA 0.475 4.645 4.170 0.001 0.000 0.294 1 I C -0.627 175.518 176.117 0.046 0.000 0.995 1 I CA 0.346 61.621 61.300 -0.042 0.000 1.306 1 I CB 1.854 39.763 38.000 -0.151 0.000 1.407 1 I HN 0.617 nan 8.210 nan 0.000 0.501 2 Q N 6.704 126.554 119.800 0.082 0.000 2.323 2 Q HA 0.633 4.973 4.340 0.001 0.000 0.271 2 Q C -1.226 174.883 176.000 0.183 0.000 1.048 2 Q CA -0.929 54.974 55.803 0.167 0.000 0.792 2 Q CB 2.606 31.415 28.738 0.119 0.000 1.280 2 Q HN 0.497 nan 8.270 nan 0.000 0.441 3 R N 0.651 121.321 120.500 0.283 0.000 2.670 3 R HA 0.541 4.882 4.340 0.001 0.000 0.289 3 R C -0.669 175.807 176.300 0.293 0.000 0.965 3 R CA -0.780 55.462 56.100 0.236 0.000 0.899 3 R CB 1.561 31.974 30.300 0.189 0.000 1.173 3 R HN 0.417 nan 8.270 nan 0.000 0.456 4 T N 3.248 117.923 114.554 0.203 0.000 2.907 4 T HA 0.243 4.594 4.350 0.001 0.000 0.298 4 T C -2.164 172.596 174.700 0.100 0.000 1.017 4 T CA -1.360 60.839 62.100 0.165 0.000 1.118 4 T CB 0.779 69.714 68.868 0.112 0.000 0.948 4 T HN 0.302 nan 8.240 nan 0.000 0.531 5 P HA 0.368 nan 4.420 nan 0.000 0.276 5 P C -0.694 176.610 177.300 0.006 0.000 1.244 5 P CA -0.775 62.310 63.100 -0.024 0.000 0.801 5 P CB 0.604 32.123 31.700 -0.301 0.000 1.006 6 K N 1.676 122.097 120.400 0.034 0.000 2.213 6 K HA 0.530 4.850 4.320 0.001 0.000 0.270 6 K C -0.383 176.227 176.600 0.016 0.000 1.002 6 K CA -0.373 55.936 56.287 0.036 0.000 0.868 6 K CB 0.767 33.304 32.500 0.062 0.000 1.093 6 K HN 0.383 nan 8.250 nan 0.000 0.454 7 I N 2.878 123.467 120.570 0.031 0.000 2.378 7 I HA 0.216 4.387 4.170 0.001 0.000 0.291 7 I C -0.463 175.726 176.117 0.120 0.000 0.992 7 I CA -0.721 60.607 61.300 0.046 0.000 1.154 7 I CB 1.646 39.654 38.000 0.012 0.000 1.315 7 I HN 0.397 nan 8.210 nan 0.000 0.448 8 Q N 5.604 125.531 119.800 0.212 0.000 2.321 8 Q HA 0.590 4.930 4.340 0.001 0.000 0.270 8 Q C -1.349 174.904 176.000 0.421 0.000 1.032 8 Q CA -0.833 55.139 55.803 0.282 0.000 0.784 8 Q CB 3.348 32.237 28.738 0.251 0.000 1.264 8 Q HN 0.433 nan 8.270 nan 0.000 0.448 9 V N 3.639 123.780 119.914 0.378 0.000 2.384 9 V HA 0.615 4.735 4.120 0.001 0.000 0.287 9 V C -0.858 175.522 176.094 0.476 0.000 1.020 9 V CA -0.675 61.819 62.300 0.324 0.000 0.850 9 V CB -0.190 31.777 31.823 0.240 0.000 0.987 9 V HN 0.767 nan 8.190 nan 0.000 0.436 10 Y N 1.874 122.202 120.300 0.046 0.000 2.853 10 Y HA 0.838 5.389 4.550 0.001 0.000 0.326 10 Y C -0.398 175.416 175.900 -0.143 0.000 1.384 10 Y CA -1.257 56.911 58.100 0.114 0.000 1.077 10 Y CB 1.103 39.657 38.460 0.157 0.000 1.395 10 Y HN 0.540 nan 8.280 nan 0.000 0.451 11 S N 0.285 116.045 115.700 0.099 0.000 2.566 11 S HA 0.486 4.956 4.470 0.001 0.000 0.298 11 S C 0.410 175.053 174.600 0.071 0.000 1.083 11 S CA -0.702 57.485 58.200 -0.022 0.000 0.978 11 S CB 2.447 65.773 63.200 0.210 0.000 1.073 11 S HN 1.032 nan 8.310 nan 0.000 0.491 12 R N 0.465 120.930 120.500 -0.059 0.000 2.090 12 R HA 0.002 4.343 4.340 0.001 0.000 0.228 12 R C -0.030 176.118 176.300 -0.254 0.000 1.110 12 R CA 1.093 57.062 56.100 -0.217 0.000 0.973 12 R CB -0.109 29.941 30.300 -0.416 0.000 0.869 12 R HN 0.767 nan 8.270 nan 0.000 0.440 13 H N -0.501 118.654 119.070 0.142 0.000 2.710 13 H HA 0.384 4.940 4.556 0.001 0.000 0.361 13 H C -2.336 173.082 175.328 0.150 0.000 1.175 13 H CA -2.992 53.127 56.048 0.120 0.000 1.206 13 H CB 1.025 30.847 29.762 0.101 0.000 1.750 13 H HN 0.004 nan 8.280 nan 0.000 0.553 14 P HA 0.088 nan 4.420 nan 0.000 0.265 14 P C -0.684 176.746 177.300 0.216 0.000 1.193 14 P CA -0.065 63.163 63.100 0.213 0.000 0.765 14 P CB 0.341 32.128 31.700 0.144 0.000 0.823 15 A N 3.396 126.368 122.820 0.253 0.000 2.366 15 A HA 0.326 4.647 4.320 0.001 0.000 0.272 15 A C 0.055 177.730 177.584 0.151 0.000 1.135 15 A CA -0.037 52.152 52.037 0.253 0.000 0.804 15 A CB -0.035 19.245 19.000 0.467 0.000 1.064 15 A HN 0.554 nan 8.150 nan 0.000 0.499 16 E N 1.639 121.893 120.200 0.091 0.000 2.292 16 E HA 0.195 4.546 4.350 0.001 0.000 0.272 16 E C -1.232 175.379 176.600 0.019 0.000 0.881 16 E CA -1.049 55.381 56.400 0.051 0.000 0.754 16 E CB 1.415 31.134 29.700 0.032 0.000 1.201 16 E HN 0.668 nan 8.360 nan 0.000 0.425 17 N N 1.559 120.274 118.700 0.025 0.000 2.406 17 N HA 0.177 4.918 4.740 0.001 0.000 0.269 17 N C 0.569 176.072 175.510 -0.011 0.000 1.210 17 N CA 0.591 53.649 53.050 0.013 0.000 0.966 17 N CB 0.817 39.324 38.487 0.032 0.000 1.293 17 N HN 0.876 nan 8.380 nan 0.000 0.491 18 G N 0.935 109.709 108.800 -0.043 0.000 2.273 18 G HA2 -0.192 3.768 3.960 0.001 0.000 0.162 18 G HA3 -0.192 3.768 3.960 0.001 0.000 0.162 18 G C -0.175 174.689 174.900 -0.060 0.000 1.006 18 G CA -0.531 44.542 45.100 -0.045 0.000 0.704 18 G HN 0.331 nan 8.290 nan 0.000 0.487 19 K N 1.475 121.831 120.400 -0.074 0.000 2.183 19 K HA 0.577 4.897 4.320 0.001 0.000 0.274 19 K C 0.206 176.725 176.600 -0.134 0.000 1.009 19 K CA -0.342 55.900 56.287 -0.074 0.000 0.888 19 K CB 1.808 34.283 32.500 -0.041 0.000 1.078 19 K HN 0.185 nan 8.250 nan 0.000 0.459 20 S N 2.595 118.228 115.700 -0.113 0.000 2.549 20 S HA 0.125 4.596 4.470 0.001 0.000 0.283 20 S C -0.045 174.491 174.600 -0.106 0.000 1.320 20 S CA 0.031 58.138 58.200 -0.155 0.000 1.058 20 S CB 0.073 63.209 63.200 -0.107 0.000 0.882 20 S HN 0.684 nan 8.310 nan 0.000 0.498 21 N N 1.751 120.331 118.700 -0.200 0.000 3.179 21 N HA 0.514 5.254 4.740 0.001 0.000 0.250 21 N C -2.219 173.254 175.510 -0.063 0.000 1.507 21 N CA -0.605 52.440 53.050 -0.008 0.000 0.883 21 N CB 0.676 39.099 38.487 -0.107 0.000 1.435 21 N HN 0.511 nan 8.380 nan 0.000 0.532 22 F N 0.555 120.607 119.950 0.169 0.000 2.556 22 F HA 0.546 5.074 4.527 0.001 0.000 0.314 22 F C -0.468 175.282 175.800 -0.084 0.000 1.106 22 F CA -0.752 57.313 58.000 0.108 0.000 0.911 22 F CB 1.743 40.723 39.000 -0.034 0.000 1.190 22 F HN 0.268 nan 8.300 nan 0.000 0.448 23 L N 4.527 125.565 121.223 -0.308 0.000 2.287 23 L HA 0.581 4.921 4.340 0.001 0.000 0.287 23 L C -1.045 175.528 176.870 -0.495 0.000 1.022 23 L CA -0.196 54.139 54.840 -0.841 0.000 0.814 23 L CB 0.554 41.616 42.059 -1.663 0.000 1.217 23 L HN 0.451 nan 8.230 nan 0.000 0.420 24 N N 3.522 121.862 118.700 -0.600 0.000 2.405 24 N HA 0.463 5.203 4.740 0.001 0.000 0.299 24 N C -1.392 173.889 175.510 -0.383 0.000 1.075 24 N CA -0.357 52.392 53.050 -0.502 0.000 0.884 24 N CB 1.861 39.750 38.487 -0.997 0.000 1.194 24 N HN 0.641 nan 8.380 nan 0.000 0.491 25 c N 3.401 121.970 118.600 -0.051 0.000 2.346 25 c HA 0.507 5.077 4.570 0.001 0.000 0.326 25 c C -1.238 173.031 174.090 0.298 0.000 1.224 25 c CA -0.759 55.629 56.329 0.097 0.000 1.408 25 c CB -1.240 41.291 42.510 0.035 0.000 2.089 25 c HN 0.698 nan 8.230 nan 0.000 0.456 26 Y N 6.631 127.081 120.300 0.250 0.000 2.328 26 Y HA 0.648 5.198 4.550 0.001 0.000 0.336 26 Y C -0.457 175.580 175.900 0.230 0.000 0.960 26 Y CA -0.696 57.580 58.100 0.293 0.000 1.134 26 Y CB 1.512 40.195 38.460 0.371 0.000 1.166 26 Y HN 0.673 nan 8.280 nan 0.000 0.464 27 V N 3.408 123.238 119.914 -0.140 0.000 2.448 27 V HA 0.922 5.043 4.120 0.001 0.000 0.295 27 V C -0.695 175.306 176.094 -0.155 0.000 1.025 27 V CA -0.409 61.784 62.300 -0.177 0.000 0.859 27 V CB 0.794 32.489 31.823 -0.213 0.000 0.988 27 V HN 0.866 nan 8.190 nan 0.000 0.431 28 S N 1.606 117.273 115.700 -0.056 0.000 2.550 28 S HA 0.870 5.341 4.470 0.001 0.000 0.270 28 S C 0.414 175.146 174.600 0.220 0.000 1.145 28 S CA -0.031 58.229 58.200 0.099 0.000 0.852 28 S CB 1.431 64.511 63.200 -0.201 0.000 1.119 28 S HN 2.596 nan 8.310 nan 0.000 0.465 29 G N 0.505 109.441 108.800 0.226 0.000 2.144 29 G HA2 -0.122 3.838 3.960 0.001 0.000 0.218 29 G HA3 -0.122 3.838 3.960 0.001 0.000 0.218 29 G C -0.290 174.738 174.900 0.214 0.000 0.988 29 G CA 0.103 45.301 45.100 0.164 0.000 0.659 29 G HN 1.625 nan 8.290 nan 0.000 0.522 30 F N -0.126 119.872 119.950 0.080 0.000 2.411 30 F HA 0.927 5.455 4.527 0.001 0.000 0.324 30 F C 0.159 176.122 175.800 0.270 0.000 1.086 30 F CA -1.907 56.141 58.000 0.081 0.000 1.028 30 F CB 1.171 40.056 39.000 -0.192 0.000 1.284 30 F HN 0.181 nan 8.300 nan 0.000 0.501 31 H N 0.569 119.879 119.070 0.400 0.000 3.123 31 H HA 0.278 4.835 4.556 0.001 0.000 0.346 31 H C -2.958 172.658 175.328 0.481 0.000 1.138 31 H CA -1.318 54.950 56.048 0.366 0.000 1.273 31 H CB 2.947 32.761 29.762 0.087 0.000 1.926 31 H HN 0.456 nan 8.280 nan 0.000 0.524 32 P HA 0.014 nan 4.420 nan 0.000 0.288 32 P C 0.733 178.254 177.300 0.367 0.000 1.291 32 P CA -0.012 63.221 63.100 0.222 0.000 0.766 32 P CB 0.836 32.624 31.700 0.148 0.000 1.242 33 S N -1.784 113.903 115.700 -0.021 0.000 2.406 33 S HA -0.114 4.357 4.470 0.001 0.000 0.228 33 S C 0.218 174.895 174.600 0.129 0.000 1.020 33 S CA 0.533 58.574 58.200 -0.266 0.000 0.965 33 S CB -1.565 61.152 63.200 -0.805 0.000 0.798 33 S HN 0.415 nan 8.310 nan 0.000 0.488 34 D N 1.872 122.332 120.400 0.099 0.000 2.497 34 D HA 0.286 4.926 4.640 0.001 0.000 0.285 34 D C -0.532 175.879 176.300 0.184 0.000 1.452 34 D CA 0.556 54.611 54.000 0.092 0.000 1.132 34 D CB -0.333 40.487 40.800 0.032 0.000 1.132 34 D HN 0.425 nan 8.370 nan 0.000 0.555 35 I N 1.064 121.705 120.570 0.117 0.000 2.545 35 I HA 0.228 4.398 4.170 0.001 0.000 0.292 35 I C -0.806 175.265 176.117 -0.077 0.000 1.040 35 I CA -0.944 60.362 61.300 0.010 0.000 1.068 35 I CB 1.797 39.628 38.000 -0.281 0.000 1.251 35 I HN 0.138 nan 8.210 nan 0.000 0.424 36 E N 6.874 127.007 120.200 -0.110 0.000 2.129 36 E HA 0.520 4.870 4.350 0.001 0.000 0.268 36 E C -1.918 174.540 176.600 -0.237 0.000 0.900 36 E CA -0.556 55.761 56.400 -0.139 0.000 0.755 36 E CB 1.638 31.288 29.700 -0.084 0.000 1.117 36 E HN 0.411 nan 8.360 nan 0.000 0.410 37 V N 4.718 124.413 119.914 -0.364 0.000 2.525 37 V HA 0.352 4.473 4.120 0.001 0.000 0.299 37 V C -1.001 174.844 176.094 -0.415 0.000 1.034 37 V CA -0.795 61.189 62.300 -0.527 0.000 0.863 37 V CB 1.977 33.143 31.823 -1.096 0.000 0.999 37 V HN 0.749 nan 8.190 nan 0.000 0.423 38 D N 3.422 123.672 120.400 -0.249 0.000 2.490 38 D HA 0.705 5.345 4.640 0.001 0.000 0.232 38 D C -0.844 175.394 176.300 -0.104 0.000 1.053 38 D CA -0.552 53.362 54.000 -0.143 0.000 0.914 38 D CB 2.244 42.993 40.800 -0.084 0.000 1.431 38 D HN 0.319 nan 8.370 nan 0.000 0.483 39 L N 0.989 122.180 121.223 -0.053 0.000 2.334 39 L HA 0.586 4.927 4.340 0.001 0.000 0.272 39 L C -0.861 176.015 176.870 0.009 0.000 1.020 39 L CA -0.912 53.910 54.840 -0.029 0.000 0.812 39 L CB 1.064 43.100 42.059 -0.038 0.000 1.264 39 L HN 0.188 nan 8.230 nan 0.000 0.439 40 L N 2.870 124.120 121.223 0.046 0.000 2.376 40 L HA 0.434 4.775 4.340 0.001 0.000 0.275 40 L C -0.413 176.502 176.870 0.075 0.000 0.987 40 L CA -0.488 54.379 54.840 0.045 0.000 0.828 40 L CB 2.011 44.081 42.059 0.019 0.000 1.249 40 L HN 0.494 nan 8.230 nan 0.000 0.409 41 K N 4.566 124.980 120.400 0.024 0.000 2.299 41 K HA 0.234 4.554 4.320 0.001 0.000 0.268 41 K C -0.167 176.336 176.600 -0.162 0.000 1.075 41 K CA -0.329 55.871 56.287 -0.146 0.000 0.936 41 K CB 0.294 32.807 32.500 0.023 0.000 1.228 41 K HN 0.617 nan 8.250 nan 0.000 0.454 42 N N 3.336 121.901 118.700 -0.225 0.000 2.721 42 N HA -0.228 4.512 4.740 0.001 0.000 0.249 42 N C 0.610 176.082 175.510 -0.065 0.000 1.072 42 N CA 1.372 54.345 53.050 -0.128 0.000 0.710 42 N CB -1.350 37.071 38.487 -0.110 0.000 0.993 42 N HN 1.060 nan 8.380 nan 0.000 0.547 43 G N -0.905 107.866 108.800 -0.047 0.000 2.268 43 G HA2 -0.333 3.627 3.960 0.001 0.000 0.240 43 G HA3 -0.333 3.627 3.960 0.001 0.000 0.240 43 G C -0.162 174.727 174.900 -0.018 0.000 1.010 43 G CA 0.495 45.580 45.100 -0.024 0.000 0.618 43 G HN 0.533 nan 8.290 nan 0.000 0.516 44 E N 1.172 121.360 120.200 -0.020 0.000 2.289 44 E HA 0.342 4.692 4.350 0.001 0.000 0.278 44 E C 0.745 177.344 176.600 -0.001 0.000 1.032 44 E CA -0.670 55.725 56.400 -0.009 0.000 0.854 44 E CB 0.860 30.556 29.700 -0.007 0.000 1.046 44 E HN 0.460 nan 8.360 nan 0.000 0.409 45 R N 4.043 124.542 120.500 -0.001 0.000 2.484 45 R HA 0.038 4.378 4.340 0.001 0.000 0.293 45 R C -0.378 175.929 176.300 0.012 0.000 1.023 45 R CA -0.035 56.065 56.100 0.001 0.000 1.037 45 R CB 0.224 30.520 30.300 -0.007 0.000 0.951 45 R HN 0.478 nan 8.270 nan 0.000 0.418 46 I N 5.342 125.923 120.570 0.018 0.000 2.371 46 I HA 0.014 4.184 4.170 0.001 0.000 0.290 46 I C 1.105 177.231 176.117 0.015 0.000 1.028 46 I CA -0.187 61.129 61.300 0.026 0.000 1.345 46 I CB 1.613 39.636 38.000 0.039 0.000 1.407 46 I HN 0.807 nan 8.210 nan 0.000 0.501 47 E N 4.689 124.898 120.200 0.015 0.000 2.051 47 E HA -0.115 4.235 4.350 0.001 0.000 0.189 47 E C 0.794 177.400 176.600 0.010 0.000 0.979 47 E CA 0.713 57.120 56.400 0.012 0.000 0.803 47 E CB 0.075 29.781 29.700 0.011 0.000 0.761 47 E HN 0.419 nan 8.360 nan 0.000 0.451 48 K N 2.140 122.544 120.400 0.006 0.000 2.155 48 K HA 0.145 4.466 4.320 0.001 0.000 0.240 48 K C -1.357 175.230 176.600 -0.022 0.000 1.193 48 K CA -0.074 56.210 56.287 -0.006 0.000 1.104 48 K CB 0.094 32.591 32.500 -0.004 0.000 1.558 48 K HN -0.143 nan 8.250 nan 0.000 0.313 49 V N 4.754 124.655 119.914 -0.022 0.000 2.409 49 V HA 0.183 4.303 4.120 0.001 0.000 0.290 49 V C -0.201 175.838 176.094 -0.092 0.000 1.017 49 V CA -0.975 61.300 62.300 -0.042 0.000 0.841 49 V CB 1.439 33.284 31.823 0.037 0.000 1.003 49 V HN 0.553 nan 8.190 nan 0.000 0.426 50 E N 4.537 124.536 120.200 -0.335 0.000 2.345 50 E HA 0.462 4.812 4.350 0.001 0.000 0.259 50 E C -0.651 175.663 176.600 -0.476 0.000 1.117 50 E CA -0.456 55.654 56.400 -0.484 0.000 0.913 50 E CB 1.472 30.676 29.700 -0.826 0.000 1.057 50 E HN 0.870 nan 8.360 nan 0.000 0.432 51 H N -2.236 116.555 119.070 -0.465 0.000 2.928 51 H HA 0.404 4.961 4.556 0.001 0.000 0.371 51 H C -0.617 174.605 175.328 -0.176 0.000 1.186 51 H CA -0.921 54.838 56.048 -0.481 0.000 1.134 51 H CB 0.933 30.056 29.762 -1.065 0.000 1.824 51 H HN 0.460 nan 8.280 nan 0.000 0.554 52 S N 0.870 116.572 115.700 0.002 0.000 2.655 52 S HA 0.156 4.626 4.470 0.001 0.000 0.265 52 S C -0.123 174.480 174.600 0.004 0.000 1.240 52 S CA -0.874 57.353 58.200 0.045 0.000 0.986 52 S CB 0.856 64.146 63.200 0.151 0.000 0.985 52 S HN 0.604 nan 8.310 nan 0.000 0.562 53 D N 0.591 120.991 120.400 -0.000 0.000 2.341 53 D HA 0.210 4.850 4.640 0.001 0.000 0.245 53 D C -0.114 176.178 176.300 -0.013 0.000 1.106 53 D CA -0.312 53.682 54.000 -0.010 0.000 0.905 53 D CB 0.789 41.572 40.800 -0.028 0.000 1.202 53 D HN 0.405 nan 8.370 nan 0.000 0.426 54 L N 1.821 123.028 121.223 -0.025 0.000 2.462 54 L HA 0.160 4.500 4.340 0.001 0.000 0.272 54 L C 0.074 176.857 176.870 -0.145 0.000 1.166 54 L CA 0.924 55.721 54.840 -0.072 0.000 0.880 54 L CB 0.594 42.596 42.059 -0.096 0.000 1.142 54 L HN 0.222 nan 8.230 nan 0.000 0.473 55 S N 3.356 118.859 115.700 -0.329 0.000 2.705 55 S HA 0.819 5.289 4.470 0.001 0.000 0.280 55 S C -1.149 173.201 174.600 -0.416 0.000 1.174 55 S CA -0.569 57.345 58.200 -0.478 0.000 0.823 55 S CB 0.838 63.644 63.200 -0.657 0.000 1.162 55 S HN 0.455 nan 8.310 nan 0.000 0.487 56 F N -0.334 119.487 119.950 -0.215 0.000 2.611 56 F HA 0.868 5.395 4.527 0.000 0.000 0.324 56 F C 0.170 176.042 175.800 0.119 0.000 1.061 56 F CA -0.893 57.067 58.000 -0.066 0.000 0.954 56 F CB 0.959 39.939 39.000 -0.033 0.000 1.301 56 F HN 0.368 nan 8.300 nan 0.000 0.482 57 S N 0.312 116.224 115.700 0.354 0.000 2.719 57 S HA 0.270 4.740 4.470 0.001 0.000 0.285 57 S C 1.079 175.696 174.600 0.027 0.000 1.137 57 S CA -0.847 57.481 58.200 0.214 0.000 1.012 57 S CB 1.420 64.720 63.200 0.168 0.000 1.134 57 S HN 0.754 nan 8.310 nan 0.000 0.544 58 K N 1.097 121.450 120.400 -0.078 0.000 2.063 58 K HA -0.167 4.154 4.320 0.001 0.000 0.208 58 K C 0.869 177.215 176.600 -0.423 0.000 1.048 58 K CA 1.826 57.970 56.287 -0.239 0.000 0.928 58 K CB -0.465 31.943 32.500 -0.153 0.000 0.713 58 K HN 0.686 nan 8.250 nan 0.000 0.442 59 D N -1.581 118.672 120.400 -0.245 0.000 2.338 59 D HA -0.148 4.493 4.640 0.001 0.000 0.239 59 D C -0.102 176.127 176.300 -0.118 0.000 1.095 59 D CA 0.197 54.080 54.000 -0.195 0.000 0.888 59 D CB -0.636 40.134 40.800 -0.050 0.000 0.899 59 D HN 0.438 nan 8.370 nan 0.000 0.525 60 W N 0.200 121.439 121.300 -0.101 0.000 1.828 60 W HA -0.275 4.386 4.660 0.000 0.000 0.253 60 W C 0.251 176.546 176.519 -0.374 0.000 1.019 60 W CA 0.442 57.615 57.345 -0.287 0.000 0.447 60 W CB -2.702 26.509 29.460 -0.416 0.000 2.033 60 W HN 0.131 nan 8.180 nan 0.000 1.268 61 S N 0.590 116.252 115.700 -0.063 0.000 2.576 61 S HA 0.582 5.052 4.470 0.001 0.000 0.276 61 S C -0.171 174.283 174.600 -0.243 0.000 1.339 61 S CA -0.613 57.499 58.200 -0.147 0.000 1.039 61 S CB 0.957 64.157 63.200 -0.001 0.000 0.902 61 S HN 0.047 nan 8.310 nan 0.000 0.516 62 F N 1.235 121.007 119.950 -0.296 0.000 2.370 62 F HA 0.568 5.095 4.527 0.001 0.000 0.324 62 F C 0.210 175.805 175.800 -0.342 0.000 1.116 62 F CA -0.874 56.812 58.000 -0.525 0.000 1.123 62 F CB 0.643 39.008 39.000 -1.058 0.000 1.238 62 F HN 0.735 nan 8.300 nan 0.000 0.536 63 Y N 0.190 120.556 120.300 0.110 0.000 2.504 63 Y HA 0.799 5.349 4.550 0.001 0.000 0.344 63 Y C -2.174 173.880 175.900 0.256 0.000 1.023 63 Y CA -1.811 56.391 58.100 0.170 0.000 1.020 63 Y CB 1.080 39.608 38.460 0.113 0.000 1.282 63 Y HN 0.430 nan 8.280 nan 0.000 0.454 64 L N 4.370 125.866 121.223 0.456 0.000 2.464 64 L HA 0.565 4.905 4.340 0.001 0.000 0.266 64 L C -1.569 175.571 176.870 0.450 0.000 0.965 64 L CA -0.811 54.273 54.840 0.406 0.000 0.833 64 L CB 2.092 44.434 42.059 0.471 0.000 1.296 64 L HN 0.860 nan 8.230 nan 0.000 0.405 65 L N 4.037 125.528 121.223 0.448 0.000 2.317 65 L HA 0.645 4.985 4.340 0.001 0.000 0.281 65 L C -1.660 175.409 176.870 0.332 0.000 1.024 65 L CA -0.019 55.121 54.840 0.500 0.000 0.810 65 L CB 1.396 43.718 42.059 0.438 0.000 1.240 65 L HN 0.468 nan 8.230 nan 0.000 0.427 66 Y N 5.055 125.522 120.300 0.279 0.000 2.376 66 Y HA 0.620 5.171 4.550 0.001 0.000 0.340 66 Y C -0.981 175.029 175.900 0.183 0.000 0.965 66 Y CA -0.298 57.914 58.100 0.188 0.000 1.078 66 Y CB 1.713 40.210 38.460 0.062 0.000 1.193 66 Y HN 0.599 nan 8.280 nan 0.000 0.452 67 Y N -0.387 119.978 120.300 0.108 0.000 2.513 67 Y HA 0.770 5.321 4.550 0.001 0.000 0.340 67 Y C -1.052 174.889 175.900 0.068 0.000 1.055 67 Y CA -1.059 57.060 58.100 0.031 0.000 1.020 67 Y CB 1.946 40.409 38.460 0.005 0.000 1.301 67 Y HN 0.478 nan 8.280 nan 0.000 0.453 68 T N 2.271 116.896 114.554 0.118 0.000 2.912 68 T HA 0.239 4.590 4.350 0.001 0.000 0.299 68 T C -1.402 173.296 174.700 -0.003 0.000 1.052 68 T CA -0.647 61.470 62.100 0.028 0.000 0.996 68 T CB 1.499 70.326 68.868 -0.070 0.000 1.070 68 T HN 0.854 nan 8.240 nan 0.000 0.465 69 E N 3.245 123.379 120.200 -0.110 0.000 2.344 69 E HA 0.477 4.828 4.350 0.001 0.000 0.270 69 E C -0.845 175.701 176.600 -0.089 0.000 1.021 69 E CA -0.282 55.875 56.400 -0.405 0.000 0.887 69 E CB 0.344 29.772 29.700 -0.453 0.000 0.997 69 E HN 0.450 nan 8.360 nan 0.000 0.429 70 F N 0.542 120.264 119.950 -0.380 0.000 2.711 70 F HA 0.542 5.069 4.527 0.001 0.000 0.313 70 F C -1.533 174.142 175.800 -0.208 0.000 1.141 70 F CA -1.151 56.690 58.000 -0.264 0.000 0.941 70 F CB 1.485 40.250 39.000 -0.392 0.000 1.349 70 F HN 0.093 nan 8.300 nan 0.000 0.464 71 T N 3.593 117.882 114.554 -0.442 0.000 2.985 71 T HA 0.490 4.841 4.350 0.001 0.000 0.315 71 T C -2.854 171.641 174.700 -0.343 0.000 1.001 71 T CA -0.928 60.873 62.100 -0.498 0.000 1.016 71 T CB 1.569 70.309 68.868 -0.214 0.000 0.993 71 T HN 0.544 nan 8.240 nan 0.000 0.454 72 P HA 0.467 nan 4.420 nan 0.000 0.274 72 P C -0.213 177.148 177.300 0.102 0.000 1.246 72 P CA -0.274 62.843 63.100 0.028 0.000 0.795 72 P CB 0.879 32.671 31.700 0.154 0.000 1.006 73 T N -3.180 111.496 114.554 0.202 0.000 2.645 73 T HA 0.337 4.687 4.350 0.001 0.000 0.273 73 T C 0.862 175.643 174.700 0.135 0.000 0.960 73 T CA -0.493 61.682 62.100 0.125 0.000 1.051 73 T CB 1.090 70.018 68.868 0.100 0.000 1.366 73 T HN 0.302 nan 8.240 nan 0.000 0.536 74 E N -0.263 119.988 120.200 0.084 0.000 2.250 74 E HA 0.149 4.499 4.350 0.001 0.000 0.192 74 E C 1.795 178.431 176.600 0.059 0.000 0.986 74 E CA 0.282 56.720 56.400 0.063 0.000 0.849 74 E CB 0.141 29.862 29.700 0.036 0.000 0.797 74 E HN 0.484 nan 8.360 nan 0.000 0.482 75 K N 0.434 120.870 120.400 0.060 0.000 2.284 75 K HA -0.002 4.318 4.320 0.001 0.000 0.198 75 K C -0.249 176.370 176.600 0.031 0.000 1.048 75 K CA 0.216 56.525 56.287 0.037 0.000 0.987 75 K CB 0.541 33.055 32.500 0.024 0.000 0.800 75 K HN -0.050 nan 8.250 nan 0.000 0.486 76 D N 2.140 122.575 120.400 0.058 0.000 2.348 76 D HA 0.033 4.673 4.640 0.001 0.000 0.253 76 D C -0.730 175.553 176.300 -0.029 0.000 1.161 76 D CA 0.302 54.286 54.000 -0.028 0.000 0.876 76 D CB 1.298 42.083 40.800 -0.025 0.000 1.160 76 D HN 0.097 nan 8.370 nan 0.000 0.459 77 E N 1.853 121.975 120.200 -0.131 0.000 2.115 77 E HA 0.244 4.594 4.350 0.001 0.000 0.282 77 E C -0.737 175.798 176.600 -0.110 0.000 0.987 77 E CA -0.506 55.874 56.400 -0.033 0.000 0.797 77 E CB 0.852 30.543 29.700 -0.016 0.000 1.086 77 E HN 0.324 nan 8.360 nan 0.000 0.397 78 Y N 1.504 121.965 120.300 0.269 0.000 2.387 78 Y HA 0.663 5.213 4.550 0.001 0.000 0.336 78 Y C 0.260 176.268 175.900 0.179 0.000 1.067 78 Y CA -0.686 57.536 58.100 0.203 0.000 1.114 78 Y CB 1.939 40.500 38.460 0.169 0.000 1.208 78 Y HN 0.559 nan 8.280 nan 0.000 0.458 79 A N 1.194 124.154 122.820 0.233 0.000 2.606 79 A HA 0.660 4.980 4.320 0.001 0.000 0.293 79 A C -1.708 175.920 177.584 0.073 0.000 1.082 79 A CA -0.753 51.373 52.037 0.147 0.000 0.685 79 A CB 1.037 20.093 19.000 0.095 0.000 1.284 79 A HN 0.838 nan 8.150 nan 0.000 0.408 80 c N 1.036 119.662 118.600 0.044 0.000 2.435 80 c HA 0.878 5.448 4.570 0.001 0.000 0.333 80 c C -0.061 174.010 174.090 -0.032 0.000 1.202 80 c CA -0.516 55.805 56.329 -0.014 0.000 1.830 80 c CB 0.914 43.413 42.510 -0.018 0.000 2.326 80 c HN 0.894 nan 8.230 nan 0.000 0.507 81 R N 4.673 125.129 120.500 -0.074 0.000 2.388 81 R HA 0.668 5.009 4.340 0.001 0.000 0.314 81 R C -1.698 174.526 176.300 -0.126 0.000 0.959 81 R CA -0.262 55.792 56.100 -0.076 0.000 0.851 81 R CB 1.278 31.542 30.300 -0.061 0.000 1.168 81 R HN 0.695 nan 8.270 nan 0.000 0.472 82 V N 3.648 123.491 119.914 -0.118 0.000 2.630 82 V HA 0.463 4.584 4.120 0.001 0.000 0.305 82 V C -0.359 175.672 176.094 -0.105 0.000 1.046 82 V CA -0.895 61.308 62.300 -0.160 0.000 0.934 82 V CB 1.849 33.560 31.823 -0.187 0.000 1.003 82 V HN 0.773 nan 8.190 nan 0.000 0.451 83 N N 1.391 120.031 118.700 -0.100 0.000 2.287 83 N HA 0.491 5.231 4.740 0.001 0.000 0.289 83 N C -1.271 174.259 175.510 0.033 0.000 1.066 83 N CA -0.514 52.516 53.050 -0.033 0.000 0.841 83 N CB 1.752 40.217 38.487 -0.036 0.000 1.599 83 N HN 0.913 nan 8.380 nan 0.000 0.476 84 H N 1.384 120.409 119.070 -0.074 0.000 2.990 84 H HA 0.289 4.846 4.556 0.001 0.000 0.343 84 H C 0.293 175.614 175.328 -0.011 0.000 1.270 84 H CA -0.728 55.291 56.048 -0.048 0.000 1.118 84 H CB 1.560 31.289 29.762 -0.054 0.000 1.861 84 H HN 0.243 nan 8.280 nan 0.000 0.544 85 V N 0.286 119.979 119.914 -0.369 0.000 2.759 85 V HA -0.180 3.941 4.120 0.001 0.000 0.256 85 V C 2.247 178.291 176.094 -0.082 0.000 1.080 85 V CA 2.047 64.220 62.300 -0.212 0.000 1.101 85 V CB -1.333 30.336 31.823 -0.257 0.000 0.698 85 V HN 0.846 nan 8.190 nan 0.000 0.477 86 T N -1.713 112.839 114.554 -0.004 0.000 3.055 86 T HA 0.197 4.547 4.350 0.001 0.000 0.265 86 T C 0.570 175.316 174.700 0.076 0.000 1.111 86 T CA 0.276 62.433 62.100 0.094 0.000 1.118 86 T CB -0.461 68.547 68.868 0.233 0.000 0.909 86 T HN 0.374 nan 8.240 nan 0.000 0.501 87 L N 2.342 123.605 121.223 0.067 0.000 2.312 87 L HA 0.389 4.729 4.340 0.001 0.000 0.281 87 L C 1.620 178.502 176.870 0.020 0.000 1.070 87 L CA -0.747 54.119 54.840 0.043 0.000 0.805 87 L CB 1.503 43.587 42.059 0.042 0.000 1.174 87 L HN 0.145 nan 8.230 nan 0.000 0.434 88 S N 1.270 116.980 115.700 0.016 0.000 2.387 88 S HA -0.026 4.445 4.470 0.001 0.000 0.226 88 S C 0.552 175.154 174.600 0.003 0.000 1.026 88 S CA 0.489 58.694 58.200 0.008 0.000 0.972 88 S CB -0.038 63.167 63.200 0.009 0.000 0.814 88 S HN 0.723 nan 8.310 nan 0.000 0.477 89 Q N 0.403 120.205 119.800 0.004 0.000 2.456 89 Q HA 0.490 4.830 4.340 0.001 0.000 0.284 89 Q C -3.146 172.853 176.000 -0.002 0.000 1.061 89 Q CA -2.445 53.358 55.803 -0.001 0.000 0.799 89 Q CB 1.939 30.677 28.738 -0.001 0.000 1.445 89 Q HN 0.063 nan 8.270 nan 0.000 0.411 90 P HA 0.045 nan 4.420 nan 0.000 0.268 90 P C -1.115 176.177 177.300 -0.013 0.000 1.205 90 P CA -0.044 63.047 63.100 -0.015 0.000 0.771 90 P CB 0.557 32.242 31.700 -0.025 0.000 0.858 91 K N 2.314 122.703 120.400 -0.018 0.000 2.144 91 K HA 0.430 4.750 4.320 0.001 0.000 0.270 91 K C -0.411 176.179 176.600 -0.017 0.000 1.005 91 K CA -0.398 55.882 56.287 -0.013 0.000 0.932 91 K CB 0.485 32.975 32.500 -0.016 0.000 1.021 91 K HN 0.387 nan 8.250 nan 0.000 0.462 92 I N 4.176 124.745 120.570 -0.003 0.000 2.418 92 I HA 0.231 4.401 4.170 0.001 0.000 0.287 92 I C -0.737 175.393 176.117 0.022 0.000 1.008 92 I CA -0.897 60.406 61.300 0.005 0.000 1.104 92 I CB 1.638 39.644 38.000 0.009 0.000 1.264 92 I HN 0.265 nan 8.210 nan 0.000 0.438 93 V N 6.635 126.569 119.914 0.034 0.000 2.357 93 V HA 0.306 4.427 4.120 0.001 0.000 0.284 93 V C 0.421 176.573 176.094 0.098 0.000 1.018 93 V CA -0.974 61.364 62.300 0.062 0.000 0.841 93 V CB 1.613 33.478 31.823 0.070 0.000 0.991 93 V HN 0.600 nan 8.190 nan 0.000 0.437 94 K N 3.413 123.875 120.400 0.104 0.000 2.322 94 K HA 0.123 4.444 4.320 0.001 0.000 0.283 94 K C -0.361 176.370 176.600 0.219 0.000 1.042 94 K CA -0.434 55.938 56.287 0.142 0.000 0.958 94 K CB 1.084 33.639 32.500 0.091 0.000 0.984 94 K HN 0.694 nan 8.250 nan 0.000 0.473 95 W N 4.009 125.360 121.300 0.085 0.000 2.210 95 W HA -0.002 4.658 4.660 0.001 0.000 0.330 95 W C -0.233 176.348 176.519 0.105 0.000 1.334 95 W CA 0.145 57.550 57.345 0.100 0.000 1.227 95 W CB 0.328 29.854 29.460 0.110 0.000 1.178 95 W HN 0.474 nan 8.180 nan 0.000 0.560 96 D N 4.232 124.451 120.400 -0.301 0.000 2.350 96 D HA 0.291 4.932 4.640 0.001 0.000 0.245 96 D C 1.145 177.020 176.300 -0.707 0.000 1.036 96 D CA -0.525 53.211 54.000 -0.439 0.000 0.848 96 D CB 1.495 42.213 40.800 -0.137 0.000 1.307 96 D HN 0.335 nan 8.370 nan 0.000 0.469 97 R N 2.019 122.130 120.500 -0.648 0.000 2.073 97 R HA -0.054 4.286 4.340 0.001 0.000 0.234 97 R C -0.012 176.214 176.300 -0.124 0.000 1.134 97 R CA 1.121 56.947 56.100 -0.457 0.000 0.952 97 R CB -0.591 29.523 30.300 -0.310 0.000 0.850 97 R HN 0.505 nan 8.270 nan 0.000 0.433 98 D N -0.301 120.045 120.400 -0.090 0.000 3.058 98 D HA 0.273 4.913 4.640 0.001 0.000 0.272 98 D C 0.504 176.809 176.300 0.009 0.000 1.350 98 D CA 0.004 53.997 54.000 -0.013 0.000 0.863 98 D CB 0.307 41.097 40.800 -0.017 0.000 1.064 98 D HN -0.052 nan 8.370 nan 0.000 0.488 99 M N 0.000 119.622 119.600 0.037 0.000 2.572 99 M HA 0.000 4.480 4.480 0.001 0.000 0.227 99 M CA 0.000 55.340 55.300 0.066 0.000 0.988 99 M CB 0.000 32.628 32.600 0.047 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411