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 3owe_1_O DATA FIRST_RESID 2 DATA SEQUENCE AAVTQSPRNK VAVTGEKVTL ScQQTNNHNN MYWYRQDTGH GLRLIHYSYG DATA SEQUENCE VGNTEKGDIP DGYEASRPSH EQFSLILVSA TPSQSSVYFc ASGVGGTLYF DATA SEQUENCE GAGTRLSVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.576 177.584 -0.013 0.000 1.274 2 A CA 0.000 52.044 52.037 0.012 0.000 0.836 2 A CB 0.000 19.022 19.000 0.037 0.000 0.831 3 A N -0.697 122.110 122.820 -0.022 0.000 1.852 3 A HA 0.257 4.577 4.320 0.000 0.000 0.217 3 A C 0.861 178.408 177.584 -0.062 0.000 1.215 3 A CA 2.609 54.593 52.037 -0.089 0.000 0.641 3 A CB -0.938 18.011 19.000 -0.086 0.000 0.838 3 A HN 1.694 nan 8.150 nan 0.000 0.450 4 V N -0.908 119.012 119.914 0.009 0.000 2.623 4 V HA 0.550 4.670 4.120 0.000 0.000 0.304 4 V C -0.441 175.682 176.094 0.049 0.000 1.054 4 V CA 0.091 62.405 62.300 0.023 0.000 0.882 4 V CB 1.583 33.443 31.823 0.062 0.000 1.002 4 V HN 0.617 nan 8.190 nan 0.000 0.424 5 T N 4.056 118.633 114.554 0.038 0.000 2.879 5 T HA 0.589 4.939 4.350 0.000 0.000 0.290 5 T C -0.827 173.912 174.700 0.065 0.000 0.993 5 T CA -0.529 61.605 62.100 0.056 0.000 0.975 5 T CB 1.636 70.532 68.868 0.046 0.000 0.981 5 T HN 0.655 nan 8.240 nan 0.000 0.439 6 Q N 2.099 121.953 119.800 0.089 0.000 2.226 6 Q HA 0.708 5.048 4.340 0.000 0.000 0.256 6 Q C -0.698 175.376 176.000 0.124 0.000 0.962 6 Q CA -1.081 54.804 55.803 0.137 0.000 0.887 6 Q CB 2.013 30.856 28.738 0.175 0.000 1.282 6 Q HN 0.734 nan 8.270 nan 0.000 0.449 7 S N 1.131 116.917 115.700 0.143 0.000 2.543 7 S HA 0.504 4.974 4.470 0.000 0.000 0.273 7 S C -2.798 171.845 174.600 0.072 0.000 1.152 7 S CA -1.184 57.069 58.200 0.088 0.000 0.910 7 S CB 1.636 64.877 63.200 0.068 0.000 1.105 7 S HN 0.378 nan 8.310 nan 0.000 0.465 8 P HA 0.394 nan 4.420 nan 0.000 0.275 8 P C 0.143 177.468 177.300 0.042 0.000 1.266 8 P CA -0.464 62.655 63.100 0.031 0.000 0.793 8 P CB 0.604 32.309 31.700 0.009 0.000 1.074 9 R N -0.257 120.265 120.500 0.036 0.000 2.173 9 R HA 0.227 4.567 4.340 0.000 0.000 0.208 9 R C 0.390 176.706 176.300 0.026 0.000 1.035 9 R CA 0.691 56.812 56.100 0.035 0.000 1.004 9 R CB -0.232 30.089 30.300 0.034 0.000 0.917 9 R HN 0.550 nan 8.270 nan 0.000 0.462 10 N N 0.789 119.502 118.700 0.022 0.000 2.287 10 N HA 0.207 4.948 4.740 0.000 0.000 0.289 10 N C -1.460 174.057 175.510 0.012 0.000 1.066 10 N CA -0.536 52.526 53.050 0.020 0.000 0.841 10 N CB 2.988 41.486 38.487 0.019 0.000 1.599 10 N HN -0.179 nan 8.380 nan 0.000 0.476 11 K N 0.816 121.222 120.400 0.010 0.000 2.543 11 K HA 0.456 4.776 4.320 0.000 0.000 0.255 11 K C -1.872 174.729 176.600 0.002 0.000 0.934 11 K CA -0.508 55.778 56.287 -0.002 0.000 0.810 11 K CB 1.446 33.935 32.500 -0.019 0.000 1.315 11 K HN 0.197 nan 8.250 nan 0.000 0.433 12 V N 2.460 122.373 119.914 -0.002 0.000 2.547 12 V HA 0.951 5.071 4.120 0.000 0.000 0.299 12 V C -0.356 175.731 176.094 -0.011 0.000 1.040 12 V CA -0.465 61.834 62.300 -0.002 0.000 0.913 12 V CB 1.242 33.065 31.823 0.001 0.000 0.992 12 V HN 0.937 nan 8.190 nan 0.000 0.449 13 A N 3.356 126.168 122.820 -0.013 0.000 2.556 13 A HA 0.890 5.210 4.320 0.000 0.000 0.294 13 A C -1.001 176.571 177.584 -0.020 0.000 1.091 13 A CA -0.599 51.424 52.037 -0.023 0.000 0.704 13 A CB 1.888 20.866 19.000 -0.037 0.000 1.300 13 A HN 0.646 nan 8.150 nan 0.000 0.406 14 V N 0.702 120.601 119.914 -0.025 0.000 2.644 14 V HA 0.404 4.524 4.120 0.000 0.000 0.295 14 V C 0.811 176.887 176.094 -0.030 0.000 1.053 14 V CA -0.531 61.755 62.300 -0.023 0.000 0.987 14 V CB 1.390 33.200 31.823 -0.023 0.000 1.006 14 V HN 0.932 nan 8.190 nan 0.000 0.472 15 T N 3.525 118.063 114.554 -0.027 0.000 2.891 15 T HA 0.313 4.663 4.350 0.000 0.000 0.296 15 T C 1.267 175.944 174.700 -0.037 0.000 1.025 15 T CA 1.503 63.583 62.100 -0.033 0.000 1.149 15 T CB 0.028 68.880 68.868 -0.026 0.000 1.007 15 T HN 1.541 nan 8.240 nan 0.000 0.528 16 G N 2.843 111.614 108.800 -0.048 0.000 2.241 16 G HA2 -0.232 3.728 3.960 0.000 0.000 0.244 16 G HA3 -0.232 3.728 3.960 0.000 0.000 0.244 16 G C 0.069 174.936 174.900 -0.053 0.000 0.998 16 G CA 0.198 45.268 45.100 -0.049 0.000 0.621 16 G HN 0.786 nan 8.290 nan 0.000 0.519 17 E N 0.876 121.044 120.200 -0.054 0.000 2.436 17 E HA 0.289 4.639 4.350 0.000 0.000 0.262 17 E C 0.269 176.823 176.600 -0.076 0.000 1.063 17 E CA -0.071 56.294 56.400 -0.058 0.000 0.944 17 E CB 0.297 29.965 29.700 -0.054 0.000 0.950 17 E HN 0.215 nan 8.360 nan 0.000 0.444 18 K N 3.728 124.083 120.400 -0.074 0.000 2.281 18 K HA 0.234 4.555 4.320 0.000 0.000 0.272 18 K C -1.482 175.060 176.600 -0.096 0.000 1.048 18 K CA -0.496 55.739 56.287 -0.087 0.000 0.898 18 K CB 0.718 33.175 32.500 -0.072 0.000 1.128 18 K HN 0.256 nan 8.250 nan 0.000 0.460 19 V N 2.918 122.757 119.914 -0.125 0.000 2.513 19 V HA 0.386 4.506 4.120 0.000 0.000 0.299 19 V C -0.126 175.860 176.094 -0.180 0.000 1.035 19 V CA -0.797 61.417 62.300 -0.144 0.000 0.889 19 V CB 1.778 33.501 31.823 -0.167 0.000 0.988 19 V HN 0.692 nan 8.190 nan 0.000 0.440 20 T N 5.893 120.348 114.554 -0.165 0.000 2.847 20 T HA 0.594 4.944 4.350 0.000 0.000 0.291 20 T C -0.486 174.097 174.700 -0.196 0.000 0.998 20 T CA -0.323 61.668 62.100 -0.182 0.000 0.967 20 T CB 0.824 69.624 68.868 -0.114 0.000 0.954 20 T HN 0.414 nan 8.240 nan 0.000 0.441 21 L N 2.754 123.786 121.223 -0.318 0.000 2.282 21 L HA 0.537 4.877 4.340 0.000 0.000 0.288 21 L C 0.398 177.255 176.870 -0.022 0.000 1.033 21 L CA -0.739 53.939 54.840 -0.269 0.000 0.807 21 L CB 1.291 42.970 42.059 -0.635 0.000 1.209 21 L HN 0.540 nan 8.230 nan 0.000 0.423 22 S N 1.650 117.443 115.700 0.155 0.000 2.541 22 S HA 0.447 4.917 4.470 0.000 0.000 0.283 22 S C -0.546 174.287 174.600 0.389 0.000 1.196 22 S CA -0.577 57.774 58.200 0.251 0.000 1.062 22 S CB 1.693 64.972 63.200 0.131 0.000 1.009 22 S HN 0.720 nan 8.310 nan 0.000 0.502 23 c N 3.171 121.969 118.600 0.330 0.000 2.547 23 c HA 0.778 5.348 4.570 0.000 0.000 0.313 23 c C -1.060 173.078 174.090 0.081 0.000 1.191 23 c CA -0.322 56.071 56.329 0.108 0.000 1.474 23 c CB 0.957 43.331 42.510 -0.227 0.000 2.081 23 c HN 0.979 nan 8.230 nan 0.000 0.476 24 Q N 3.825 123.650 119.800 0.041 0.000 2.269 24 Q HA 0.552 4.892 4.340 0.000 0.000 0.263 24 Q C -0.990 175.013 176.000 0.005 0.000 0.983 24 Q CA -0.157 55.668 55.803 0.037 0.000 0.777 24 Q CB 1.420 30.185 28.738 0.045 0.000 1.273 24 Q HN 0.860 nan 8.270 nan 0.000 0.440 25 Q N 0.956 120.748 119.800 -0.014 0.000 2.248 25 Q HA 0.685 5.025 4.340 0.000 0.000 0.263 25 Q C -0.323 175.634 176.000 -0.072 0.000 1.007 25 Q CA -0.392 55.376 55.803 -0.058 0.000 0.877 25 Q CB 1.894 30.582 28.738 -0.082 0.000 1.315 25 Q HN 0.629 nan 8.270 nan 0.000 0.454 26 T N -2.606 111.875 114.554 -0.123 0.000 3.111 26 T HA 0.224 4.574 4.350 0.000 0.000 0.284 26 T C 0.132 174.709 174.700 -0.205 0.000 0.983 26 T CA -0.052 61.978 62.100 -0.116 0.000 0.900 26 T CB -0.404 68.413 68.868 -0.085 0.000 1.132 26 T HN 0.688 nan 8.240 nan 0.000 0.531 27 N N 2.592 121.074 118.700 -0.362 0.000 2.467 27 N HA 0.138 4.878 4.740 0.000 0.000 0.184 27 N C 0.592 175.755 175.510 -0.579 0.000 1.106 27 N CA -0.021 52.646 53.050 -0.638 0.000 0.892 27 N CB -0.122 37.630 38.487 -1.225 0.000 0.969 27 N HN 0.334 nan 8.380 nan 0.000 0.454 28 N N 0.428 118.967 118.700 -0.269 0.000 2.780 28 N HA -0.200 4.540 4.740 0.000 0.000 0.248 28 N C -1.317 174.297 175.510 0.173 0.000 1.102 28 N CA 0.412 53.460 53.050 -0.004 0.000 0.697 28 N CB -1.248 37.224 38.487 -0.025 0.000 1.028 28 N HN 0.568 nan 8.380 nan 0.000 0.554 29 H N -0.361 118.765 119.070 0.093 0.000 2.487 29 H HA 0.214 4.770 4.556 0.000 0.000 0.333 29 H C 1.154 176.468 175.328 -0.024 0.000 1.114 29 H CA -0.994 55.092 56.048 0.065 0.000 1.310 29 H CB 0.950 30.732 29.762 0.034 0.000 1.462 29 H HN 0.118 nan 8.280 nan 0.000 0.516 30 N N 1.323 120.125 118.700 0.170 0.000 2.188 30 N HA -0.099 4.642 4.740 0.000 0.000 0.184 30 N C -0.286 175.192 175.510 -0.053 0.000 1.018 30 N CA 0.894 53.965 53.050 0.035 0.000 0.858 30 N CB 0.043 38.592 38.487 0.102 0.000 0.989 30 N HN 0.553 nan 8.380 nan 0.000 0.426 31 N N 0.706 119.423 118.700 0.027 0.000 2.430 31 N HA 0.328 5.069 4.740 0.000 0.000 0.292 31 N C -0.323 175.126 175.510 -0.102 0.000 1.051 31 N CA 0.054 53.085 53.050 -0.032 0.000 0.917 31 N CB 1.855 40.441 38.487 0.164 0.000 1.164 31 N HN 0.024 nan 8.380 nan 0.000 0.484 32 M N 1.672 120.993 119.600 -0.465 0.000 2.550 32 M HA 0.437 4.918 4.480 0.000 0.000 0.292 32 M C -1.521 174.411 176.300 -0.614 0.000 1.221 32 M CA -0.666 54.430 55.300 -0.341 0.000 0.873 32 M CB 2.161 34.511 32.600 -0.416 0.000 1.727 32 M HN 0.402 nan 8.290 nan 0.000 0.459 33 Y N -0.662 119.616 120.300 -0.037 0.000 2.553 33 Y HA 0.538 5.088 4.550 0.000 0.000 0.347 33 Y C -1.470 174.498 175.900 0.113 0.000 1.019 33 Y CA -0.738 57.390 58.100 0.046 0.000 1.032 33 Y CB 1.862 40.228 38.460 -0.158 0.000 1.284 33 Y HN 0.665 nan 8.280 nan 0.000 0.466 34 W N 2.136 123.556 121.300 0.200 0.000 2.715 34 W HA 0.603 5.263 4.660 0.000 0.000 0.331 34 W C -1.655 174.830 176.519 -0.057 0.000 1.031 34 W CA -0.541 56.874 57.345 0.118 0.000 1.237 34 W CB 1.392 30.854 29.460 0.004 0.000 1.378 34 W HN 0.374 nan 8.180 nan 0.000 0.454 35 Y N 2.034 122.675 120.300 0.568 0.000 2.549 35 Y HA 0.584 5.134 4.550 0.000 0.000 0.339 35 Y C 0.278 176.360 175.900 0.304 0.000 1.053 35 Y CA -1.559 56.760 58.100 0.365 0.000 1.105 35 Y CB 1.584 40.253 38.460 0.347 0.000 1.258 35 Y HN 0.313 nan 8.280 nan 0.000 0.478 36 R N 1.588 122.228 120.500 0.233 0.000 2.460 36 R HA 0.509 4.850 4.340 0.000 0.000 0.303 36 R C -1.174 175.145 176.300 0.032 0.000 0.968 36 R CA -0.927 55.112 56.100 -0.102 0.000 0.889 36 R CB 1.839 31.874 30.300 -0.441 0.000 1.123 36 R HN 0.770 nan 8.270 nan 0.000 0.455 37 Q N 2.893 122.716 119.800 0.038 0.000 2.322 37 Q HA 0.269 4.609 4.340 0.000 0.000 0.265 37 Q C -1.492 174.523 176.000 0.026 0.000 0.985 37 Q CA -0.603 55.252 55.803 0.087 0.000 0.849 37 Q CB 1.672 30.540 28.738 0.216 0.000 1.274 37 Q HN 0.764 nan 8.270 nan 0.000 0.449 38 D N 2.967 123.392 120.400 0.043 0.000 2.947 38 D HA 0.038 4.678 4.640 0.000 0.000 0.224 38 D C 0.307 176.699 176.300 0.154 0.000 1.230 38 D CA -0.270 53.762 54.000 0.053 0.000 0.871 38 D CB 2.243 43.020 40.800 -0.037 0.000 1.671 38 D HN 0.684 nan 8.370 nan 0.000 0.507 39 T N -0.034 114.596 114.554 0.127 0.000 2.867 39 T HA -0.084 4.266 4.350 0.000 0.000 0.268 39 T C 1.764 176.508 174.700 0.073 0.000 1.057 39 T CA 1.930 64.082 62.100 0.088 0.000 1.136 39 T CB -0.236 68.661 68.868 0.048 0.000 0.874 39 T HN 0.499 nan 8.240 nan 0.000 0.466 40 G N -0.126 108.737 108.800 0.104 0.000 2.484 40 G HA2 0.085 4.045 3.960 0.000 0.000 0.218 40 G HA3 0.085 4.045 3.960 0.000 0.000 0.218 40 G C 0.354 175.083 174.900 -0.285 0.000 1.130 40 G CA 0.336 45.339 45.100 -0.161 0.000 0.784 40 G HN 0.628 nan 8.290 nan 0.000 0.543 41 H N -2.017 117.049 119.070 -0.007 0.000 2.810 41 H HA 0.639 5.195 4.556 0.000 0.000 0.316 41 H C 1.044 176.362 175.328 -0.017 0.000 1.426 41 H CA -0.143 55.903 56.048 -0.004 0.000 1.413 41 H CB 0.871 30.638 29.762 0.009 0.000 1.874 41 H HN 0.097 nan 8.280 nan 0.000 0.737 42 G N -0.422 108.450 108.800 0.121 0.000 3.182 42 G HA2 0.328 4.288 3.960 0.000 0.000 0.167 42 G HA3 0.328 4.288 3.960 0.000 0.000 0.167 42 G C -0.565 174.343 174.900 0.012 0.000 1.537 42 G CA -0.732 44.381 45.100 0.022 0.000 1.046 42 G HN 0.379 nan 8.290 nan 0.000 0.580 43 L N 1.868 123.055 121.223 -0.060 0.000 2.319 43 L HA 0.374 4.714 4.340 0.000 0.000 0.280 43 L C 0.436 177.391 176.870 0.141 0.000 1.099 43 L CA -0.438 54.384 54.840 -0.030 0.000 0.828 43 L CB 0.806 42.654 42.059 -0.353 0.000 1.150 43 L HN 0.488 nan 8.230 nan 0.000 0.442 44 R N 3.573 124.212 120.500 0.232 0.000 2.562 44 R HA 0.531 4.871 4.340 0.000 0.000 0.298 44 R C -1.100 175.393 176.300 0.321 0.000 0.961 44 R CA -1.079 55.175 56.100 0.257 0.000 0.881 44 R CB 1.870 32.252 30.300 0.135 0.000 1.159 44 R HN 0.314 nan 8.270 nan 0.000 0.450 45 L N 3.754 125.134 121.223 0.263 0.000 2.360 45 L HA 0.204 4.545 4.340 0.000 0.000 0.276 45 L C 0.703 177.563 176.870 -0.016 0.000 1.121 45 L CA 0.137 55.005 54.840 0.047 0.000 0.845 45 L CB 0.516 42.596 42.059 0.034 0.000 1.143 45 L HN 0.825 nan 8.230 nan 0.000 0.452 46 I N 3.394 123.908 120.570 -0.092 0.000 2.594 46 I HA 0.096 4.266 4.170 0.000 0.000 0.237 46 I C 0.247 176.152 176.117 -0.354 0.000 1.071 46 I CA 0.052 61.185 61.300 -0.278 0.000 1.427 46 I CB -0.043 37.708 38.000 -0.415 0.000 1.218 46 I HN 0.512 nan 8.210 nan 0.000 0.444 47 H N -0.979 118.154 119.070 0.105 0.000 2.980 47 H HA 0.471 5.027 4.556 0.000 0.000 0.367 47 H C -1.534 173.969 175.328 0.293 0.000 1.206 47 H CA -0.579 55.554 56.048 0.141 0.000 1.126 47 H CB 2.185 32.028 29.762 0.136 0.000 1.838 47 H HN 0.059 nan 8.280 nan 0.000 0.552 48 Y N -1.413 118.960 120.300 0.122 0.000 2.715 48 Y HA 0.667 5.217 4.550 0.000 0.000 0.331 48 Y C -0.764 174.816 175.900 -0.534 0.000 1.197 48 Y CA -1.151 56.776 58.100 -0.287 0.000 1.079 48 Y CB 1.567 39.682 38.460 -0.575 0.000 1.298 48 Y HN 0.479 nan 8.280 nan 0.000 0.477 49 S N -0.057 115.191 115.700 -0.754 0.000 2.603 49 S HA 0.391 4.861 4.470 0.000 0.000 0.274 49 S C -1.621 172.715 174.600 -0.440 0.000 1.168 49 S CA -0.544 57.221 58.200 -0.725 0.000 0.963 49 S CB 0.418 63.015 63.200 -1.004 0.000 1.078 49 S HN 0.636 nan 8.310 nan 0.000 0.477 50 Y N 3.149 123.312 120.300 -0.228 0.000 2.466 50 Y HA 0.507 5.057 4.550 0.000 0.000 0.272 50 Y C 1.421 177.245 175.900 -0.126 0.000 1.169 50 Y CA 0.161 58.183 58.100 -0.130 0.000 1.285 50 Y CB 0.517 38.956 38.460 -0.035 0.000 1.078 50 Y HN 0.946 nan 8.280 nan 0.000 0.523 51 G N -1.517 107.264 108.800 -0.033 0.000 2.321 51 G HA2 0.257 4.218 3.960 0.000 0.000 0.298 51 G HA3 0.257 4.218 3.960 0.000 0.000 0.298 51 G C -1.655 173.213 174.900 -0.054 0.000 1.385 51 G CA -1.048 44.034 45.100 -0.031 0.000 0.856 51 G HN -0.204 nan 8.290 nan 0.000 0.584 52 V N 1.058 120.976 119.914 0.007 0.000 2.788 52 V HA 0.372 4.492 4.120 0.000 0.000 0.307 52 V C 1.948 178.045 176.094 0.005 0.000 1.069 52 V CA 2.280 64.589 62.300 0.016 0.000 1.173 52 V CB 0.679 32.544 31.823 0.070 0.000 0.925 52 V HN 2.668 nan 8.190 nan 0.000 0.492 53 G N 3.387 112.188 108.800 0.002 0.000 2.212 53 G HA2 -0.275 3.685 3.960 0.000 0.000 0.266 53 G HA3 -0.275 3.685 3.960 0.000 0.000 0.266 53 G C 0.272 175.157 174.900 -0.024 0.000 0.978 53 G CA 0.416 45.514 45.100 -0.002 0.000 0.632 53 G HN 0.712 nan 8.290 nan 0.000 0.537 54 N N -0.029 118.642 118.700 -0.050 0.000 2.319 54 N HA 0.678 5.418 4.740 0.000 0.000 0.305 54 N C -1.268 174.150 175.510 -0.153 0.000 1.103 54 N CA 0.112 53.112 53.050 -0.084 0.000 0.815 54 N CB 1.890 40.337 38.487 -0.066 0.000 1.288 54 N HN 0.070 nan 8.380 nan 0.000 0.493 55 T N 1.408 115.850 114.554 -0.186 0.000 2.933 55 T HA 0.399 4.749 4.350 0.000 0.000 0.305 55 T C -1.370 173.111 174.700 -0.366 0.000 1.092 55 T CA -0.622 61.326 62.100 -0.253 0.000 1.008 55 T CB 1.854 70.626 68.868 -0.160 0.000 1.102 55 T HN 0.417 nan 8.240 nan 0.000 0.469 56 E N 1.364 121.190 120.200 -0.623 0.000 2.429 56 E HA 0.402 4.752 4.350 0.000 0.000 0.276 56 E C -0.961 175.366 176.600 -0.455 0.000 0.953 56 E CA -0.948 55.091 56.400 -0.602 0.000 0.787 56 E CB 2.297 31.474 29.700 -0.872 0.000 1.307 56 E HN 0.377 nan 8.360 nan 0.000 0.458 57 K N 0.581 120.914 120.400 -0.112 0.000 2.234 57 K HA 0.403 4.723 4.320 0.000 0.000 0.282 57 K C 0.532 177.236 176.600 0.175 0.000 1.039 57 K CA -0.216 56.144 56.287 0.122 0.000 0.928 57 K CB 1.267 33.838 32.500 0.118 0.000 1.039 57 K HN 0.592 nan 8.250 nan 0.000 0.470 58 G N 1.417 110.307 108.800 0.151 0.000 2.580 58 G HA2 -0.077 3.883 3.960 0.000 0.000 0.225 58 G HA3 -0.077 3.883 3.960 0.000 0.000 0.225 58 G C 0.282 175.239 174.900 0.096 0.000 1.521 58 G CA -0.160 45.045 45.100 0.175 0.000 1.068 58 G HN 0.640 nan 8.290 nan 0.000 0.564 59 D N -0.425 120.017 120.400 0.071 0.000 2.333 59 D HA 0.002 4.642 4.640 0.000 0.000 0.208 59 D C 1.140 177.463 176.300 0.038 0.000 0.984 59 D CA 0.749 54.786 54.000 0.062 0.000 0.873 59 D CB 0.469 41.313 40.800 0.073 0.000 0.935 59 D HN 0.392 nan 8.370 nan 0.000 0.521 60 I N -2.365 118.206 120.570 0.002 0.000 2.948 60 I HA 0.273 4.443 4.170 0.000 0.000 0.308 60 I C -2.416 173.679 176.117 -0.037 0.000 1.478 60 I CA -1.580 59.721 61.300 0.002 0.000 0.843 60 I CB 1.830 39.840 38.000 0.017 0.000 2.100 60 I HN -0.360 nan 8.210 nan 0.000 0.625 61 P HA 0.053 nan 4.420 nan 0.000 0.231 61 P C -0.158 177.210 177.300 0.113 0.000 1.168 61 P CA 0.461 63.477 63.100 -0.142 0.000 0.779 61 P CB 0.079 31.730 31.700 -0.081 0.000 0.844 62 D N 0.742 121.217 120.400 0.125 0.000 2.472 62 D HA 0.284 4.924 4.640 0.000 0.000 0.248 62 D C 1.706 178.081 176.300 0.126 0.000 1.174 62 D CA 1.730 55.798 54.000 0.115 0.000 0.883 62 D CB -0.161 40.682 40.800 0.071 0.000 1.149 62 D HN 0.239 nan 8.370 nan 0.000 0.488 63 G N 1.643 110.466 108.800 0.037 0.000 2.218 63 G HA2 -0.219 3.741 3.960 0.000 0.000 0.216 63 G HA3 -0.219 3.741 3.960 0.000 0.000 0.216 63 G C -0.165 174.537 174.900 -0.329 0.000 0.994 63 G CA -0.363 44.627 45.100 -0.184 0.000 0.637 63 G HN 0.465 nan 8.290 nan 0.000 0.505 64 Y N 0.515 120.837 120.300 0.037 0.000 2.598 64 Y HA 0.762 5.312 4.550 0.000 0.000 0.340 64 Y C 0.585 176.585 175.900 0.167 0.000 1.038 64 Y CA -1.071 57.059 58.100 0.049 0.000 1.100 64 Y CB 1.414 39.888 38.460 0.022 0.000 1.281 64 Y HN 0.147 nan 8.280 nan 0.000 0.488 65 E N 0.464 120.772 120.200 0.179 0.000 2.412 65 E HA 0.900 5.250 4.350 0.000 0.000 0.255 65 E C -1.274 175.247 176.600 -0.132 0.000 0.933 65 E CA -1.367 55.024 56.400 -0.015 0.000 0.823 65 E CB 2.416 32.078 29.700 -0.064 0.000 1.352 65 E HN 0.653 nan 8.360 nan 0.000 0.406 66 A N 0.283 122.951 122.820 -0.254 0.000 2.566 66 A HA 0.661 4.981 4.320 0.000 0.000 0.290 66 A C -1.511 176.025 177.584 -0.080 0.000 1.071 66 A CA -0.463 51.450 52.037 -0.206 0.000 0.658 66 A CB 2.002 20.883 19.000 -0.199 0.000 1.285 66 A HN 0.292 nan 8.150 nan 0.000 0.427 67 S N -1.030 114.689 115.700 0.032 0.000 2.543 67 S HA 0.672 5.142 4.470 0.000 0.000 0.273 67 S C -1.311 173.451 174.600 0.270 0.000 1.152 67 S CA -0.429 57.828 58.200 0.094 0.000 0.910 67 S CB 1.530 64.742 63.200 0.020 0.000 1.105 67 S HN 1.271 nan 8.310 nan 0.000 0.465 68 R N 4.503 125.123 120.500 0.200 0.000 2.651 68 R HA 0.462 4.802 4.340 0.000 0.000 0.282 68 R C -2.162 174.196 176.300 0.097 0.000 1.565 68 R CA -1.749 54.470 56.100 0.198 0.000 1.661 68 R CB 0.805 31.141 30.300 0.060 0.000 1.189 68 R HN 0.434 nan 8.270 nan 0.000 0.621 69 P HA 0.027 nan 4.420 nan 0.000 0.231 69 P C -0.510 176.826 177.300 0.060 0.000 1.168 69 P CA 0.577 63.713 63.100 0.061 0.000 0.779 69 P CB 0.516 32.248 31.700 0.054 0.000 0.844 70 S N -2.804 112.939 115.700 0.071 0.000 2.776 70 S HA 0.242 4.712 4.470 0.000 0.000 0.292 70 S C 0.948 175.598 174.600 0.083 0.000 1.187 70 S CA -0.657 57.590 58.200 0.078 0.000 0.834 70 S CB 0.734 63.979 63.200 0.074 0.000 1.199 70 S HN -0.078 nan 8.310 nan 0.000 0.514 71 H N 1.392 120.470 119.070 0.014 0.000 2.353 71 H HA -0.061 4.496 4.556 0.000 0.000 0.300 71 H C 1.631 176.962 175.328 0.005 0.000 1.090 71 H CA 2.323 58.373 56.048 0.003 0.000 1.327 71 H CB 0.126 29.887 29.762 -0.003 0.000 1.383 71 H HN 0.795 nan 8.280 nan 0.000 0.508 72 E N 0.987 121.242 120.200 0.091 0.000 2.481 72 E HA -0.070 4.280 4.350 0.000 0.000 0.195 72 E C 0.585 177.209 176.600 0.039 0.000 1.047 72 E CA 0.248 56.675 56.400 0.044 0.000 0.867 72 E CB -0.045 29.685 29.700 0.051 0.000 0.858 72 E HN 0.374 nan 8.360 nan 0.000 0.513 73 Q N -0.038 119.801 119.800 0.065 0.000 2.356 73 Q HA 0.487 4.827 4.340 0.000 0.000 0.270 73 Q C -2.073 174.066 176.000 0.231 0.000 1.058 73 Q CA -0.823 55.053 55.803 0.121 0.000 0.802 73 Q CB 1.379 30.179 28.738 0.103 0.000 1.303 73 Q HN 0.027 nan 8.270 nan 0.000 0.444 74 F N 2.349 122.336 119.950 0.061 0.000 2.617 74 F HA 0.661 5.188 4.527 0.000 0.000 0.325 74 F C -1.478 174.556 175.800 0.389 0.000 1.179 74 F CA -0.584 57.492 58.000 0.126 0.000 0.965 74 F CB 1.858 40.864 39.000 0.010 0.000 1.232 74 F HN 0.580 nan 8.300 nan 0.000 0.461 75 S N 5.709 121.437 115.700 0.045 0.000 2.532 75 S HA 0.777 5.247 4.470 0.000 0.000 0.301 75 S C -1.447 172.921 174.600 -0.386 0.000 1.083 75 S CA -0.650 57.540 58.200 -0.016 0.000 1.025 75 S CB 2.158 65.341 63.200 -0.029 0.000 1.056 75 S HN 0.636 nan 8.310 nan 0.000 0.494 76 L N 2.807 123.626 121.223 -0.674 0.000 2.329 76 L HA 0.705 5.045 4.340 0.000 0.000 0.279 76 L C -1.525 175.055 176.870 -0.483 0.000 1.014 76 L CA -0.415 53.928 54.840 -0.827 0.000 0.814 76 L CB 0.873 41.970 42.059 -1.603 0.000 1.257 76 L HN 0.673 nan 8.230 nan 0.000 0.424 77 I N 5.673 126.081 120.570 -0.269 0.000 2.466 77 I HA 0.344 4.514 4.170 0.000 0.000 0.289 77 I C -1.266 174.768 176.117 -0.139 0.000 1.026 77 I CA -0.589 60.595 61.300 -0.192 0.000 1.078 77 I CB 1.885 39.801 38.000 -0.139 0.000 1.249 77 I HN 0.383 nan 8.210 nan 0.000 0.429 78 L N 7.334 128.447 121.223 -0.184 0.000 2.295 78 L HA 0.395 4.735 4.340 0.000 0.000 0.281 78 L C -0.064 176.703 176.870 -0.171 0.000 1.018 78 L CA -0.586 54.123 54.840 -0.219 0.000 0.841 78 L CB 1.442 43.335 42.059 -0.277 0.000 1.218 78 L HN 0.334 nan 8.230 nan 0.000 0.424 79 V N 0.881 120.707 119.914 -0.146 0.000 2.530 79 V HA 0.444 4.564 4.120 0.000 0.000 0.282 79 V C 0.963 176.985 176.094 -0.119 0.000 1.048 79 V CA -0.564 61.669 62.300 -0.112 0.000 0.997 79 V CB 1.099 32.870 31.823 -0.088 0.000 0.987 79 V HN 0.873 nan 8.190 nan 0.000 0.477 80 S N 2.968 118.609 115.700 -0.098 0.000 3.436 80 S HA -0.147 4.323 4.470 0.000 0.000 0.393 80 S C 0.529 175.062 174.600 -0.112 0.000 0.914 80 S CA 0.171 58.316 58.200 -0.091 0.000 1.317 80 S CB -1.283 61.872 63.200 -0.075 0.000 0.920 80 S HN 2.478 nan 8.310 nan 0.000 0.564 81 A N 3.800 126.551 122.820 -0.115 0.000 2.567 81 A HA 0.471 4.791 4.320 0.000 0.000 0.240 81 A C 1.009 178.540 177.584 -0.088 0.000 1.053 81 A CA 0.789 52.754 52.037 -0.119 0.000 0.755 81 A CB 0.002 18.942 19.000 -0.099 0.000 0.978 81 A HN 1.519 nan 8.150 nan 0.000 0.507 82 T N 0.185 114.685 114.554 -0.089 0.000 2.938 82 T HA 0.691 5.041 4.350 0.000 0.000 0.285 82 T C -1.937 172.743 174.700 -0.034 0.000 1.028 82 T CA -1.309 60.757 62.100 -0.057 0.000 1.005 82 T CB 1.661 70.494 68.868 -0.059 0.000 1.157 82 T HN 0.383 nan 8.240 nan 0.000 0.550 83 P HA -0.007 nan 4.420 nan 0.000 0.229 83 P C 1.451 178.757 177.300 0.009 0.000 1.160 83 P CA 0.654 63.753 63.100 -0.003 0.000 0.777 83 P CB -0.122 31.577 31.700 -0.001 0.000 0.814 84 S N -0.696 115.006 115.700 0.004 0.000 2.555 84 S HA -0.068 4.402 4.470 0.000 0.000 0.230 84 S C 1.698 176.324 174.600 0.044 0.000 0.978 84 S CA 0.425 58.635 58.200 0.017 0.000 0.934 84 S CB -0.904 62.300 63.200 0.008 0.000 0.766 84 S HN 0.249 nan 8.310 nan 0.000 0.533 85 Q N 1.115 120.948 119.800 0.054 0.000 2.360 85 Q HA 0.286 4.626 4.340 0.000 0.000 0.202 85 Q C -0.212 175.918 176.000 0.218 0.000 0.915 85 Q CA -0.186 55.707 55.803 0.150 0.000 0.943 85 Q CB 0.275 29.043 28.738 0.050 0.000 1.064 85 Q HN 0.373 nan 8.270 nan 0.000 0.511 86 S N 1.241 117.013 115.700 0.120 0.000 2.515 86 S HA 0.245 4.715 4.470 0.000 0.000 0.285 86 S C -0.102 174.548 174.600 0.084 0.000 1.265 86 S CA -0.008 58.258 58.200 0.110 0.000 1.079 86 S CB 0.584 63.818 63.200 0.057 0.000 0.877 86 S HN 0.335 nan 8.310 nan 0.000 0.493 87 S N 2.812 118.563 115.700 0.085 0.000 2.655 87 S HA 0.385 4.855 4.470 0.000 0.000 0.263 87 S C -1.797 172.754 174.600 -0.081 0.000 1.091 87 S CA -0.777 57.383 58.200 -0.066 0.000 0.865 87 S CB 0.197 63.257 63.200 -0.234 0.000 1.146 87 S HN 0.368 nan 8.310 nan 0.000 0.482 88 V N 2.346 122.164 119.914 -0.160 0.000 2.435 88 V HA 0.581 4.701 4.120 0.000 0.000 0.290 88 V C -1.381 174.579 176.094 -0.223 0.000 1.030 88 V CA -0.346 61.897 62.300 -0.095 0.000 0.881 88 V CB 0.999 32.823 31.823 0.003 0.000 0.983 88 V HN 0.754 nan 8.190 nan 0.000 0.445 89 Y N 3.892 124.157 120.300 -0.058 0.000 2.341 89 Y HA 0.662 5.212 4.550 0.000 0.000 0.338 89 Y C -0.472 175.492 175.900 0.108 0.000 0.965 89 Y CA -0.564 57.606 58.100 0.118 0.000 1.108 89 Y CB 1.771 40.282 38.460 0.084 0.000 1.180 89 Y HN 0.506 nan 8.280 nan 0.000 0.458 90 F N 2.204 122.534 119.950 0.633 0.000 2.507 90 F HA 0.497 5.024 4.527 0.000 0.000 0.325 90 F C -0.221 175.873 175.800 0.490 0.000 1.116 90 F CA -0.960 57.359 58.000 0.532 0.000 0.930 90 F CB 1.280 40.541 39.000 0.434 0.000 1.146 90 F HN 0.440 nan 8.300 nan 0.000 0.447 91 c N 3.641 122.374 118.600 0.221 0.000 2.358 91 c HA 0.956 5.526 4.570 0.000 0.000 0.342 91 c C -0.289 173.761 174.090 -0.066 0.000 1.234 91 c CA -0.123 55.958 56.329 -0.414 0.000 1.969 91 c CB -0.484 41.495 42.510 -0.886 0.000 2.346 91 c HN 0.952 nan 8.230 nan 0.000 0.525 92 A N 3.762 126.520 122.820 -0.103 0.000 2.539 92 A HA 0.870 5.190 4.320 0.000 0.000 0.296 92 A C -0.513 177.099 177.584 0.047 0.000 1.073 92 A CA -0.123 51.792 52.037 -0.203 0.000 0.700 92 A CB 1.602 20.171 19.000 -0.718 0.000 1.296 92 A HN 1.613 nan 8.150 nan 0.000 0.405 93 S N 0.101 115.858 115.700 0.096 0.000 2.607 93 S HA 0.931 5.401 4.470 0.000 0.000 0.303 93 S C -0.141 174.646 174.600 0.311 0.000 1.086 93 S CA -0.016 58.330 58.200 0.243 0.000 0.995 93 S CB 1.823 65.154 63.200 0.218 0.000 1.084 93 S HN 2.295 nan 8.310 nan 0.000 0.507 94 G N -0.290 108.660 108.800 0.250 0.000 2.720 94 G HA2 0.607 4.567 3.960 0.000 0.000 0.295 94 G HA3 0.607 4.567 3.960 0.000 0.000 0.295 94 G C -1.954 172.807 174.900 -0.231 0.000 1.437 94 G CA -0.463 44.640 45.100 0.005 0.000 0.886 94 G HN 1.408 nan 8.290 nan 0.000 0.509 95 V N 1.497 121.201 119.914 -0.351 0.000 2.668 95 V HA 0.773 4.893 4.120 0.000 0.000 0.304 95 V C 0.927 176.958 176.094 -0.106 0.000 1.071 95 V CA 1.427 63.596 62.300 -0.218 0.000 0.894 95 V CB 1.155 32.822 31.823 -0.260 0.000 1.008 95 V HN 2.723 nan 8.190 nan 0.000 0.425 96 G N 5.773 114.541 108.800 -0.054 0.000 2.591 96 G HA2 -0.225 3.735 3.960 0.000 0.000 0.298 96 G HA3 -0.225 3.735 3.960 0.000 0.000 0.298 96 G C 0.974 175.848 174.900 -0.044 0.000 1.195 96 G CA 0.382 45.458 45.100 -0.040 0.000 0.989 96 G HN 2.120 nan 8.290 nan 0.000 0.551 97 G N 0.115 108.886 108.800 -0.048 0.000 3.189 97 G HA2 0.470 4.430 3.960 0.000 0.000 0.225 97 G HA3 0.470 4.430 3.960 0.000 0.000 0.225 97 G C 0.728 175.577 174.900 -0.084 0.000 1.159 97 G CA 1.702 46.768 45.100 -0.058 0.000 0.763 97 G HN 1.570 nan 8.290 nan 0.000 0.549 98 T N -0.115 114.381 114.554 -0.098 0.000 2.799 98 T HA 0.608 4.958 4.350 0.000 0.000 0.286 98 T C -1.023 173.568 174.700 -0.182 0.000 0.973 98 T CA -0.616 61.389 62.100 -0.158 0.000 1.035 98 T CB 1.554 70.332 68.868 -0.150 0.000 0.932 98 T HN -0.106 nan 8.240 nan 0.000 0.469 99 L N 5.427 126.508 121.223 -0.236 0.000 2.349 99 L HA 0.545 4.885 4.340 0.000 0.000 0.278 99 L C -1.561 175.196 176.870 -0.189 0.000 0.996 99 L CA -0.981 53.751 54.840 -0.181 0.000 0.825 99 L CB 1.215 43.197 42.059 -0.129 0.000 1.243 99 L HN 0.739 nan 8.230 nan 0.000 0.412 100 Y N 4.537 124.809 120.300 -0.047 0.000 2.328 100 Y HA 0.543 5.093 4.550 0.000 0.000 0.337 100 Y C -0.337 175.527 175.900 -0.060 0.000 0.966 100 Y CA -0.438 57.696 58.100 0.057 0.000 1.136 100 Y CB 1.171 39.696 38.460 0.108 0.000 1.170 100 Y HN 0.362 nan 8.280 nan 0.000 0.470 101 F N 1.000 121.050 119.950 0.167 0.000 2.440 101 F HA 0.698 5.225 4.527 0.000 0.000 0.328 101 F C 1.022 176.935 175.800 0.188 0.000 1.070 101 F CA -0.685 57.407 58.000 0.154 0.000 1.011 101 F CB 1.187 40.218 39.000 0.052 0.000 1.226 101 F HN 0.560 nan 8.300 nan 0.000 0.491 102 G N -0.075 108.966 108.800 0.402 0.000 2.537 102 G HA2 0.467 4.427 3.960 0.000 0.000 0.297 102 G HA3 0.467 4.427 3.960 0.000 0.000 0.297 102 G C 0.315 175.460 174.900 0.409 0.000 1.310 102 G CA -0.273 45.008 45.100 0.302 0.000 1.027 102 G HN 0.831 nan 8.290 nan 0.000 0.505 103 A N -1.483 121.493 122.820 0.260 0.000 2.238 103 A HA 0.537 4.857 4.320 0.000 0.000 0.208 103 A C 1.487 179.157 177.584 0.144 0.000 1.177 103 A CA 1.371 53.561 52.037 0.255 0.000 0.804 103 A CB -1.043 18.046 19.000 0.147 0.000 0.823 103 A HN 2.521 nan 8.150 nan 0.000 0.482 104 G N -2.117 106.606 108.800 -0.128 0.000 2.795 104 G HA2 0.065 4.025 3.960 0.000 0.000 0.664 104 G HA3 0.065 4.025 3.960 0.000 0.000 0.664 104 G C -0.401 174.359 174.900 -0.234 0.000 1.381 104 G CA -0.306 44.356 45.100 -0.731 0.000 0.853 104 G HN 0.855 nan 8.290 nan 0.000 0.545 105 T N 0.175 114.620 114.554 -0.181 0.000 3.031 105 T HA 0.532 4.882 4.350 0.000 0.000 0.305 105 T C 0.166 174.888 174.700 0.036 0.000 0.985 105 T CA -0.491 61.613 62.100 0.006 0.000 1.008 105 T CB 1.388 70.318 68.868 0.104 0.000 1.005 105 T HN 0.883 nan 8.240 nan 0.000 0.444 106 R N 3.590 124.107 120.500 0.029 0.000 2.216 106 R HA 0.631 4.971 4.340 0.000 0.000 0.332 106 R C -0.960 175.384 176.300 0.073 0.000 1.056 106 R CA -0.602 55.526 56.100 0.047 0.000 0.901 106 R CB 0.156 30.474 30.300 0.031 0.000 1.039 106 R HN 0.467 nan 8.270 nan 0.000 0.456 107 L N 3.996 125.294 121.223 0.125 0.000 2.356 107 L HA 0.534 4.874 4.340 0.000 0.000 0.277 107 L C -1.197 175.733 176.870 0.100 0.000 0.996 107 L CA -0.075 54.834 54.840 0.114 0.000 0.822 107 L CB 2.166 44.317 42.059 0.154 0.000 1.256 107 L HN 0.867 nan 8.230 nan 0.000 0.413 108 S N 3.763 119.496 115.700 0.055 0.000 2.513 108 S HA 0.861 5.331 4.470 0.000 0.000 0.299 108 S C -1.012 173.603 174.600 0.025 0.000 1.087 108 S CA -0.724 57.503 58.200 0.044 0.000 1.012 108 S CB 1.889 65.108 63.200 0.032 0.000 1.044 108 S HN 0.467 nan 8.310 nan 0.000 0.485 109 V N 3.965 123.892 119.914 0.023 0.000 2.407 109 V HA 0.430 4.551 4.120 0.000 0.000 0.291 109 V C -0.645 175.450 176.094 0.002 0.000 1.018 109 V CA -0.706 61.597 62.300 0.005 0.000 0.842 109 V CB 1.170 32.993 31.823 -0.001 0.000 0.996 109 V HN 0.821 nan 8.190 nan 0.000 0.426 110 L N 0.000 121.221 121.223 -0.003 0.000 2.949 110 L HA 0.000 4.340 4.340 0.000 0.000 0.249 110 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 110 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 110 L HN 0.000 nan 8.230 nan 0.000 0.502