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 1u3h_1_B DATA FIRST_RESID 3 DATA SEQUENCE AVTQSPRNKV AVTGEKVTLS cNQTNNHNNM YWYRQDTGHG LRLIYYSYGA DATA SEQUENCE GSTEKGDIPD GXYKASRPSQ ENFSLTLESA TPSQTSVYFc ASGDAGGGXX DATA SEQUENCE XYEQYFGPGT RLTVL 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.585 177.584 0.002 0.000 1.274 3 A CA 0.000 52.020 52.037 -0.027 0.000 0.836 3 A CB 0.000 18.959 19.000 -0.067 0.000 0.831 4 V N 0.925 120.868 119.914 0.050 0.000 2.459 4 V HA 0.743 4.862 4.120 -0.001 0.000 0.295 4 V C 0.259 176.403 176.094 0.083 0.000 1.029 4 V CA -0.259 62.084 62.300 0.073 0.000 0.874 4 V CB 1.733 33.623 31.823 0.112 0.000 0.985 4 V HN 0.572 nan 8.190 nan 0.000 0.438 5 T N 4.673 119.272 114.554 0.075 0.000 2.918 5 T HA 0.621 4.970 4.350 -0.001 0.000 0.286 5 T C -0.734 174.029 174.700 0.105 0.000 1.026 5 T CA -0.650 61.501 62.100 0.084 0.000 1.031 5 T CB 1.611 70.520 68.868 0.068 0.000 1.046 5 T HN 0.717 nan 8.240 nan 0.000 0.479 6 Q N 0.774 120.648 119.800 0.124 0.000 2.323 6 Q HA 0.410 4.750 4.340 -0.001 0.000 0.271 6 Q C 0.856 176.942 176.000 0.143 0.000 1.048 6 Q CA -0.754 55.154 55.803 0.176 0.000 0.792 6 Q CB 2.143 31.013 28.738 0.220 0.000 1.280 6 Q HN 0.806 nan 8.270 nan 0.000 0.441 7 S N 2.023 117.810 115.700 0.146 0.000 2.426 7 S HA -0.026 4.443 4.470 -0.001 0.000 0.220 7 S C -1.264 173.374 174.600 0.063 0.000 1.040 7 S CA 0.696 58.950 58.200 0.090 0.000 1.094 7 S CB -1.481 61.765 63.200 0.077 0.000 1.072 7 S HN 0.462 nan 8.310 nan 0.000 0.415 8 P HA 0.376 nan 4.420 nan 0.000 0.281 8 P C 0.249 177.574 177.300 0.042 0.000 1.286 8 P CA -0.243 62.872 63.100 0.025 0.000 0.772 8 P CB 0.729 32.424 31.700 -0.009 0.000 0.862 9 R N 2.622 123.145 120.500 0.038 0.000 2.275 9 R HA 0.107 4.447 4.340 -0.001 0.000 0.199 9 R C -0.005 176.310 176.300 0.026 0.000 0.989 9 R CA 0.651 56.776 56.100 0.041 0.000 1.016 9 R CB -0.206 30.118 30.300 0.041 0.000 0.918 9 R HN 0.485 nan 8.270 nan 0.000 0.473 10 N N 0.306 119.017 118.700 0.018 0.000 2.666 10 N HA 0.078 4.817 4.740 -0.001 0.000 0.260 10 N C -1.988 173.522 175.510 0.001 0.000 1.077 10 N CA -0.267 52.790 53.050 0.011 0.000 1.026 10 N CB 1.330 39.824 38.487 0.012 0.000 1.653 10 N HN -0.193 nan 8.380 nan 0.000 0.533 11 K N 2.585 122.981 120.400 -0.006 0.000 2.498 11 K HA 0.481 4.800 4.320 -0.001 0.000 0.254 11 K C -1.683 174.906 176.600 -0.019 0.000 0.933 11 K CA -0.516 55.759 56.287 -0.019 0.000 0.806 11 K CB 2.123 34.599 32.500 -0.040 0.000 1.301 11 K HN 0.273 nan 8.250 nan 0.000 0.432 12 V N 2.560 122.463 119.914 -0.019 0.000 2.443 12 V HA 0.641 4.761 4.120 -0.001 0.000 0.293 12 V C -0.198 175.881 176.094 -0.025 0.000 1.021 12 V CA -0.692 61.598 62.300 -0.017 0.000 0.848 12 V CB 1.180 32.998 31.823 -0.009 0.000 0.998 12 V HN 0.901 nan 8.190 nan 0.000 0.424 13 A N 4.740 127.541 122.820 -0.032 0.000 2.414 13 A HA 1.008 5.328 4.320 -0.001 0.000 0.278 13 A C -0.817 176.748 177.584 -0.033 0.000 1.228 13 A CA -0.692 51.322 52.037 -0.038 0.000 0.857 13 A CB 1.905 20.872 19.000 -0.056 0.000 1.389 13 A HN 0.597 nan 8.150 nan 0.000 0.452 14 V N -0.270 119.622 119.914 -0.036 0.000 2.815 14 V HA 0.442 4.562 4.120 -0.001 0.000 0.314 14 V C 0.354 176.425 176.094 -0.038 0.000 1.064 14 V CA -0.655 61.627 62.300 -0.031 0.000 0.952 14 V CB 1.667 33.474 31.823 -0.027 0.000 1.020 14 V HN 0.915 nan 8.190 nan 0.000 0.439 15 T N 2.963 117.497 114.554 -0.034 0.000 2.891 15 T HA 0.334 4.684 4.350 -0.001 0.000 0.296 15 T C 1.246 175.920 174.700 -0.043 0.000 1.025 15 T CA 1.554 63.631 62.100 -0.039 0.000 1.149 15 T CB 0.111 68.961 68.868 -0.030 0.000 1.007 15 T HN 1.569 nan 8.240 nan 0.000 0.528 16 G N 2.741 111.509 108.800 -0.054 0.000 2.258 16 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.233 16 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.233 16 G C 0.104 174.968 174.900 -0.060 0.000 1.006 16 G CA 0.227 45.295 45.100 -0.054 0.000 0.620 16 G HN 0.819 nan 8.290 nan 0.000 0.511 17 E N 1.091 121.255 120.200 -0.061 0.000 2.418 17 E HA 0.315 4.665 4.350 -0.001 0.000 0.261 17 E C 0.361 176.911 176.600 -0.082 0.000 1.070 17 E CA -0.225 56.137 56.400 -0.064 0.000 0.931 17 E CB 0.285 29.949 29.700 -0.060 0.000 0.954 17 E HN 0.270 nan 8.360 nan 0.000 0.439 18 K N 4.390 124.741 120.400 -0.081 0.000 2.229 18 K HA 0.163 4.483 4.320 -0.001 0.000 0.247 18 K C -1.186 175.349 176.600 -0.109 0.000 1.117 18 K CA -0.449 55.781 56.287 -0.097 0.000 1.036 18 K CB 0.249 32.700 32.500 -0.082 0.000 1.654 18 K HN 0.263 nan 8.250 nan 0.000 0.405 19 V N 2.789 122.623 119.914 -0.134 0.000 2.686 19 V HA 0.136 4.255 4.120 -0.001 0.000 0.295 19 V C 0.170 176.152 176.094 -0.187 0.000 1.055 19 V CA 0.027 62.235 62.300 -0.154 0.000 1.050 19 V CB 1.544 33.261 31.823 -0.177 0.000 0.984 19 V HN 0.672 nan 8.190 nan 0.000 0.482 20 T N 5.895 120.341 114.554 -0.179 0.000 3.089 20 T HA 0.463 4.813 4.350 -0.001 0.000 0.340 20 T C -0.692 173.888 174.700 -0.201 0.000 1.008 20 T CA -0.424 61.556 62.100 -0.199 0.000 1.096 20 T CB 0.507 69.292 68.868 -0.137 0.000 1.024 20 T HN 0.247 nan 8.240 nan 0.000 0.477 21 L N 3.162 124.195 121.223 -0.317 0.000 2.326 21 L HA 0.681 5.020 4.340 -0.001 0.000 0.278 21 L C 0.840 177.625 176.870 -0.143 0.000 1.092 21 L CA -0.094 54.592 54.840 -0.258 0.000 0.810 21 L CB 0.867 42.650 42.059 -0.461 0.000 1.153 21 L HN 0.674 nan 8.230 nan 0.000 0.439 22 S N 0.948 116.714 115.700 0.110 0.000 2.600 22 S HA 0.817 5.287 4.470 -0.001 0.000 0.300 22 S C -0.726 174.126 174.600 0.420 0.000 1.087 22 S CA -0.845 57.511 58.200 0.259 0.000 0.965 22 S CB 1.901 65.180 63.200 0.131 0.000 1.089 22 S HN 0.688 nan 8.310 nan 0.000 0.496 23 c N 1.119 119.958 118.600 0.398 0.000 2.971 23 c HA 0.863 5.433 4.570 -0.001 0.000 0.310 23 c C -1.045 173.146 174.090 0.168 0.000 1.285 23 c CA -0.352 56.120 56.329 0.237 0.000 1.593 23 c CB 1.412 43.951 42.510 0.049 0.000 2.076 23 c HN 1.102 nan 8.230 nan 0.000 0.472 24 N N 1.470 120.237 118.700 0.113 0.000 2.324 24 N HA 0.611 5.350 4.740 -0.001 0.000 0.285 24 N C -1.802 173.747 175.510 0.065 0.000 1.076 24 N CA -0.213 52.891 53.050 0.089 0.000 0.864 24 N CB 1.638 40.170 38.487 0.075 0.000 1.632 24 N HN 0.774 nan 8.380 nan 0.000 0.478 25 Q N 0.536 120.367 119.800 0.051 0.000 2.285 25 Q HA 0.497 4.836 4.340 -0.001 0.000 0.269 25 Q C -0.929 175.062 176.000 -0.016 0.000 1.030 25 Q CA -0.710 55.108 55.803 0.026 0.000 0.788 25 Q CB 1.472 30.244 28.738 0.057 0.000 1.266 25 Q HN 0.397 nan 8.270 nan 0.000 0.438 26 T N 0.591 115.114 114.554 -0.050 0.000 3.065 26 T HA 0.058 4.407 4.350 -0.001 0.000 0.252 26 T C 0.887 175.497 174.700 -0.149 0.000 1.099 26 T CA 0.164 62.218 62.100 -0.076 0.000 1.063 26 T CB -0.067 68.763 68.868 -0.063 0.000 0.948 26 T HN 0.601 nan 8.240 nan 0.000 0.506 27 N N 2.720 121.278 118.700 -0.236 0.000 2.588 27 N HA -0.119 4.620 4.740 -0.001 0.000 0.190 27 N C 0.661 175.875 175.510 -0.493 0.000 1.094 27 N CA 0.417 53.184 53.050 -0.473 0.000 0.921 27 N CB -0.342 37.661 38.487 -0.807 0.000 0.959 27 N HN 0.346 nan 8.380 nan 0.000 0.448 28 N N 1.101 119.645 118.700 -0.259 0.000 2.738 28 N HA -0.195 4.545 4.740 -0.001 0.000 0.249 28 N C -1.174 174.278 175.510 -0.097 0.000 1.047 28 N CA 0.633 53.598 53.050 -0.142 0.000 0.707 28 N CB -1.397 37.021 38.487 -0.114 0.000 0.937 28 N HN 0.364 nan 8.380 nan 0.000 0.545 29 H N 0.256 119.324 119.070 -0.003 0.000 2.488 29 H HA 0.262 4.818 4.556 -0.001 0.000 0.347 29 H C 1.338 176.663 175.328 -0.005 0.000 1.174 29 H CA -0.368 55.685 56.048 0.008 0.000 1.307 29 H CB 1.005 30.800 29.762 0.054 0.000 1.517 29 H HN 0.183 nan 8.280 nan 0.000 0.554 30 N N 0.769 119.550 118.700 0.135 0.000 2.290 30 N HA -0.085 4.655 4.740 -0.001 0.000 0.179 30 N C -0.196 175.325 175.510 0.019 0.000 1.016 30 N CA 0.561 53.647 53.050 0.060 0.000 0.871 30 N CB 0.130 38.648 38.487 0.052 0.000 0.987 30 N HN 0.476 nan 8.380 nan 0.000 0.431 31 N N 0.196 118.911 118.700 0.025 0.000 2.498 31 N HA 0.352 5.092 4.740 -0.001 0.000 0.287 31 N C -0.592 174.807 175.510 -0.186 0.000 1.097 31 N CA 0.144 53.128 53.050 -0.111 0.000 0.973 31 N CB 1.290 39.785 38.487 0.015 0.000 1.153 31 N HN -0.012 nan 8.380 nan 0.000 0.472 32 M N 1.962 121.232 119.600 -0.550 0.000 2.433 32 M HA 0.387 4.866 4.480 -0.001 0.000 0.290 32 M C -1.626 174.360 176.300 -0.524 0.000 1.173 32 M CA -0.619 54.450 55.300 -0.385 0.000 0.905 32 M CB 1.827 34.181 32.600 -0.411 0.000 1.692 32 M HN 0.465 nan 8.290 nan 0.000 0.462 33 Y N -0.386 120.005 120.300 0.151 0.000 2.576 33 Y HA 0.554 5.104 4.550 -0.000 0.000 0.346 33 Y C -1.331 174.730 175.900 0.267 0.000 1.018 33 Y CA -1.073 57.209 58.100 0.302 0.000 1.050 33 Y CB 1.480 40.037 38.460 0.163 0.000 1.280 33 Y HN 0.649 nan 8.280 nan 0.000 0.474 34 W N 1.844 123.419 121.300 0.459 0.000 2.619 34 W HA 0.615 5.274 4.660 -0.001 0.000 0.327 34 W C -1.361 175.234 176.519 0.127 0.000 1.027 34 W CA -0.433 57.092 57.345 0.300 0.000 1.233 34 W CB 1.207 30.716 29.460 0.082 0.000 1.370 34 W HN 0.433 nan 8.180 nan 0.000 0.453 35 Y N 1.386 122.025 120.300 0.564 0.000 2.730 35 Y HA 0.708 5.257 4.550 -0.001 0.000 0.325 35 Y C -0.002 175.995 175.900 0.162 0.000 1.132 35 Y CA -1.539 56.757 58.100 0.327 0.000 1.206 35 Y CB 1.713 40.359 38.460 0.310 0.000 1.390 35 Y HN 0.304 nan 8.280 nan 0.000 0.555 36 R N 0.477 121.088 120.500 0.185 0.000 2.522 36 R HA 0.390 4.730 4.340 -0.001 0.000 0.273 36 R C -1.938 174.362 176.300 0.001 0.000 1.133 36 R CA -0.917 55.064 56.100 -0.199 0.000 0.969 36 R CB 1.329 31.274 30.300 -0.592 0.000 1.235 36 R HN 0.656 nan 8.270 nan 0.000 0.433 37 Q N 2.349 122.186 119.800 0.061 0.000 2.257 37 Q HA 0.298 4.638 4.340 -0.001 0.000 0.255 37 Q C -1.211 174.825 176.000 0.059 0.000 0.920 37 Q CA -0.430 55.441 55.803 0.112 0.000 0.927 37 Q CB 1.368 30.257 28.738 0.252 0.000 1.229 37 Q HN 0.610 nan 8.270 nan 0.000 0.433 38 D N 2.830 123.283 120.400 0.088 0.000 2.964 38 D HA 0.135 4.775 4.640 -0.001 0.000 0.234 38 D C -0.989 175.387 176.300 0.127 0.000 1.223 38 D CA -0.462 53.607 54.000 0.114 0.000 0.889 38 D CB 2.061 42.952 40.800 0.151 0.000 1.609 38 D HN 0.462 nan 8.370 nan 0.000 0.523 39 T N 0.778 115.380 114.554 0.080 0.000 2.778 39 T HA 0.348 4.697 4.350 -0.001 0.000 0.282 39 T C 1.335 176.024 174.700 -0.018 0.000 0.983 39 T CA 1.356 63.474 62.100 0.029 0.000 1.193 39 T CB 0.249 69.130 68.868 0.022 0.000 0.938 39 T HN 0.748 nan 8.240 nan 0.000 0.523 40 G N 2.901 111.643 108.800 -0.097 0.000 2.179 40 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.220 40 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.220 40 G C 0.435 175.027 174.900 -0.512 0.000 0.990 40 G CA 0.023 44.948 45.100 -0.291 0.000 0.646 40 G HN 0.794 nan 8.290 nan 0.000 0.517 41 H N -0.473 118.599 119.070 0.003 0.000 3.680 41 H HA 0.347 4.903 4.556 -0.000 0.000 0.260 41 H C 1.915 177.244 175.328 0.002 0.000 1.183 41 H CA 0.722 56.775 56.048 0.008 0.000 1.159 41 H CB 0.756 30.528 29.762 0.017 0.000 1.567 41 H HN 1.295 nan 8.280 nan 0.000 0.648 42 G N 2.533 111.380 108.800 0.079 0.000 2.611 42 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.301 42 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.301 42 G C -0.190 174.732 174.900 0.037 0.000 1.233 42 G CA 0.081 45.193 45.100 0.019 0.000 0.993 42 G HN 0.127 nan 8.290 nan 0.000 0.553 43 L N 1.186 122.410 121.223 0.002 0.000 2.289 43 L HA 0.658 4.997 4.340 -0.001 0.000 0.285 43 L C 0.762 177.751 176.870 0.198 0.000 1.049 43 L CA -0.031 54.842 54.840 0.055 0.000 0.804 43 L CB 1.427 43.395 42.059 -0.152 0.000 1.195 43 L HN 0.629 nan 8.230 nan 0.000 0.428 44 R N 2.587 123.247 120.500 0.266 0.000 2.476 44 R HA 0.425 4.765 4.340 -0.001 0.000 0.305 44 R C -0.784 175.598 176.300 0.136 0.000 0.965 44 R CA -0.877 55.330 56.100 0.177 0.000 0.867 44 R CB 2.185 32.522 30.300 0.062 0.000 1.176 44 R HN 0.309 nan 8.270 nan 0.000 0.447 45 L N 4.188 125.402 121.223 -0.015 0.000 2.453 45 L HA 0.181 4.520 4.340 -0.001 0.000 0.272 45 L C 0.231 177.023 176.870 -0.130 0.000 1.182 45 L CA 0.834 55.477 54.840 -0.329 0.000 0.858 45 L CB 0.463 42.329 42.059 -0.321 0.000 1.120 45 L HN 0.777 nan 8.230 nan 0.000 0.474 46 I N 3.797 124.319 120.570 -0.080 0.000 3.132 46 I HA 0.141 4.310 4.170 -0.001 0.000 0.255 46 I C -0.518 175.640 176.117 0.068 0.000 1.118 46 I CA -0.053 61.228 61.300 -0.031 0.000 1.463 46 I CB 0.264 38.179 38.000 -0.141 0.000 1.356 46 I HN 0.439 nan 8.210 nan 0.000 0.463 47 Y N -0.476 119.930 120.300 0.178 0.000 2.571 47 Y HA 0.449 4.999 4.550 -0.001 0.000 0.341 47 Y C -1.042 175.190 175.900 0.553 0.000 1.076 47 Y CA -1.099 57.182 58.100 0.302 0.000 1.029 47 Y CB 2.056 40.648 38.460 0.220 0.000 1.308 47 Y HN 0.044 nan 8.280 nan 0.000 0.461 48 Y N -0.938 119.554 120.300 0.320 0.000 2.689 48 Y HA 0.854 5.404 4.550 -0.001 0.000 0.333 48 Y C -1.171 174.487 175.900 -0.405 0.000 1.190 48 Y CA -1.691 56.363 58.100 -0.078 0.000 1.063 48 Y CB 1.645 39.871 38.460 -0.390 0.000 1.294 48 Y HN 0.422 nan 8.280 nan 0.000 0.466 49 S N -0.623 114.618 115.700 -0.765 0.000 2.541 49 S HA 0.468 4.937 4.470 -0.001 0.000 0.271 49 S C -1.350 172.898 174.600 -0.587 0.000 1.133 49 S CA -0.575 57.163 58.200 -0.770 0.000 0.876 49 S CB 0.621 63.330 63.200 -0.818 0.000 1.105 49 S HN 0.608 nan 8.310 nan 0.000 0.470 50 Y N 2.106 122.272 120.300 -0.223 0.000 2.471 50 Y HA 0.325 4.875 4.550 -0.001 0.000 0.286 50 Y C 1.713 177.538 175.900 -0.125 0.000 1.188 50 Y CA 0.007 58.031 58.100 -0.128 0.000 1.286 50 Y CB -0.269 38.149 38.460 -0.071 0.000 1.072 50 Y HN 1.015 nan 8.280 nan 0.000 0.517 51 G N 0.557 109.300 108.800 -0.095 0.000 2.415 51 G HA2 -0.019 3.941 3.960 -0.001 0.000 0.283 51 G HA3 -0.019 3.941 3.960 -0.001 0.000 0.283 51 G C 0.519 175.401 174.900 -0.030 0.000 1.014 51 G CA 0.392 45.433 45.100 -0.098 0.000 1.323 51 G HN 0.632 nan 8.290 nan 0.000 0.502 52 A N 0.188 122.997 122.820 -0.018 0.000 1.876 52 A HA 0.839 5.159 4.320 -0.001 0.000 0.193 52 A C 1.606 179.194 177.584 0.007 0.000 1.883 52 A CA 0.877 52.916 52.037 0.003 0.000 1.052 52 A CB 0.205 19.214 19.000 0.015 0.000 1.049 52 A HN 2.133 nan 8.150 nan 0.000 0.615 53 G N 0.129 108.934 108.800 0.008 0.000 5.414 53 G HA2 0.433 4.393 3.960 -0.001 0.000 0.202 53 G HA3 0.433 4.393 3.960 -0.001 0.000 0.202 53 G C -0.248 174.658 174.900 0.009 0.000 0.727 53 G CA 0.906 46.015 45.100 0.015 0.000 0.670 53 G HN 0.740 nan 8.290 nan 0.000 0.442 54 S N 0.014 115.705 115.700 -0.015 0.000 2.608 54 S HA 0.865 5.334 4.470 -0.001 0.000 0.291 54 S C -0.513 174.031 174.600 -0.093 0.000 1.146 54 S CA -0.154 58.021 58.200 -0.041 0.000 1.043 54 S CB 2.223 65.407 63.200 -0.026 0.000 1.037 54 S HN 0.157 nan 8.310 nan 0.000 0.520 55 T N 3.246 117.735 114.554 -0.108 0.000 3.435 55 T HA 0.421 4.771 4.350 -0.001 0.000 0.344 55 T C -2.087 172.534 174.700 -0.133 0.000 1.211 55 T CA -0.636 61.439 62.100 -0.042 0.000 1.104 55 T CB 1.226 70.150 68.868 0.093 0.000 1.196 55 T HN 0.667 nan 8.240 nan 0.000 0.471 56 E N 2.267 122.257 120.200 -0.349 0.000 2.340 56 E HA 0.395 4.744 4.350 -0.001 0.000 0.273 56 E C -0.802 175.427 176.600 -0.619 0.000 0.891 56 E CA -0.903 55.142 56.400 -0.591 0.000 0.757 56 E CB 2.186 31.137 29.700 -1.247 0.000 1.231 56 E HN 0.469 nan 8.360 nan 0.000 0.439 57 K N 0.757 120.851 120.400 -0.511 0.000 2.298 57 K HA 0.411 4.731 4.320 -0.001 0.000 0.280 57 K C 0.726 177.213 176.600 -0.188 0.000 1.032 57 K CA -0.145 55.725 56.287 -0.695 0.000 0.958 57 K CB 1.024 33.274 32.500 -0.417 0.000 0.978 57 K HN 0.600 nan 8.250 nan 0.000 0.472 58 G N 1.504 110.190 108.800 -0.190 0.000 2.975 58 G HA2 -0.048 3.912 3.960 -0.001 0.000 0.159 58 G HA3 -0.048 3.912 3.960 -0.001 0.000 0.159 58 G C 0.271 175.150 174.900 -0.035 0.000 1.525 58 G CA -0.107 44.996 45.100 0.005 0.000 1.075 58 G HN 0.608 nan 8.290 nan 0.000 0.574 59 D N -0.131 120.249 120.400 -0.033 0.000 2.162 59 D HA -0.005 4.635 4.640 -0.001 0.000 0.205 59 D C 0.951 177.247 176.300 -0.007 0.000 0.964 59 D CA 0.896 54.889 54.000 -0.012 0.000 0.847 59 D CB 0.397 41.198 40.800 0.001 0.000 0.988 59 D HN 0.177 nan 8.370 nan 0.000 0.480 60 I N 0.715 121.279 120.570 -0.011 0.000 2.668 60 I HA 0.215 4.385 4.170 -0.001 0.000 0.276 60 I C -2.398 173.764 176.117 0.075 0.000 1.139 60 I CA -1.847 59.472 61.300 0.032 0.000 1.133 60 I CB 1.182 39.204 38.000 0.037 0.000 1.327 60 I HN -0.248 nan 8.210 nan 0.000 0.520 61 P HA 0.091 nan 4.420 nan 0.000 0.252 61 P C -0.091 177.458 177.300 0.415 0.000 1.218 61 P CA 0.156 63.391 63.100 0.224 0.000 0.807 61 P CB 0.439 32.098 31.700 -0.069 0.000 1.072 62 D N 1.043 121.609 120.400 0.277 0.000 2.493 62 D HA 0.359 4.999 4.640 -0.001 0.000 0.240 62 D C 1.304 177.703 176.300 0.164 0.000 1.142 62 D CA 1.722 55.841 54.000 0.197 0.000 0.872 62 D CB -0.149 40.720 40.800 0.114 0.000 1.173 62 D HN 0.235 nan 8.370 nan 0.000 0.467 66 K N 0.918 121.222 120.400 -0.161 0.000 2.561 66 K HA 0.833 5.152 4.320 -0.001 0.000 0.254 66 K C -1.411 174.875 176.600 -0.524 0.000 0.942 66 K CA -0.789 55.217 56.287 -0.468 0.000 0.818 66 K CB 2.836 35.190 32.500 -0.244 0.000 1.306 66 K HN 0.742 nan 8.250 nan 0.000 0.435 67 A N 0.993 123.383 122.820 -0.716 0.000 2.313 67 A HA 0.834 5.153 4.320 -0.001 0.000 0.323 67 A C -0.891 176.619 177.584 -0.124 0.000 1.133 67 A CA -0.631 51.170 52.037 -0.394 0.000 0.847 67 A CB 1.830 20.691 19.000 -0.233 0.000 1.308 67 A HN 0.444 nan 8.150 nan 0.000 0.475 68 S N -0.141 115.582 115.700 0.038 0.000 2.649 68 S HA 0.499 4.969 4.470 -0.001 0.000 0.274 68 S C -1.232 173.564 174.600 0.327 0.000 1.176 68 S CA -0.607 57.675 58.200 0.136 0.000 0.988 68 S CB 0.863 64.082 63.200 0.032 0.000 1.071 68 S HN 0.626 nan 8.310 nan 0.000 0.478 69 R N 5.450 126.124 120.500 0.290 0.000 2.505 69 R HA 0.337 4.676 4.340 -0.001 0.000 0.284 69 R C -2.104 174.265 176.300 0.115 0.000 1.324 69 R CA -1.978 54.268 56.100 0.244 0.000 1.432 69 R CB 1.133 31.467 30.300 0.058 0.000 1.107 69 R HN 0.548 nan 8.270 nan 0.000 0.587 70 P HA -0.038 nan 4.420 nan 0.000 0.233 70 P C -0.385 176.946 177.300 0.052 0.000 1.167 70 P CA 0.632 63.772 63.100 0.067 0.000 0.770 70 P CB 0.517 32.255 31.700 0.064 0.000 0.837 71 S N -3.065 112.670 115.700 0.058 0.000 2.578 71 S HA 0.182 4.652 4.470 -0.001 0.000 0.272 71 S C 0.817 175.437 174.600 0.034 0.000 1.145 71 S CA -0.806 57.417 58.200 0.039 0.000 0.835 71 S CB 1.081 64.304 63.200 0.038 0.000 1.104 71 S HN -0.251 nan 8.310 nan 0.000 0.458 72 Q N 1.001 120.813 119.800 0.019 0.000 2.224 72 Q HA -0.205 4.135 4.340 -0.001 0.000 0.213 72 Q C 1.476 177.488 176.000 0.020 0.000 0.998 72 Q CA 2.503 58.313 55.803 0.011 0.000 0.895 72 Q CB -0.219 28.523 28.738 0.007 0.000 0.926 72 Q HN 0.911 nan 8.270 nan 0.000 0.417 73 E N -0.997 119.223 120.200 0.034 0.000 2.481 73 E HA 0.076 4.426 4.350 -0.001 0.000 0.198 73 E C -0.346 176.305 176.600 0.085 0.000 1.027 73 E CA 0.002 56.430 56.400 0.046 0.000 0.900 73 E CB -0.209 29.508 29.700 0.028 0.000 0.993 73 E HN 0.264 nan 8.360 nan 0.000 0.482 74 N N 0.590 119.355 118.700 0.108 0.000 2.407 74 N HA 0.347 5.086 4.740 -0.001 0.000 0.277 74 N C -1.952 173.729 175.510 0.285 0.000 0.995 74 N CA -0.551 52.599 53.050 0.167 0.000 0.903 74 N CB 1.047 39.610 38.487 0.127 0.000 1.218 74 N HN -0.078 nan 8.380 nan 0.000 0.487 75 F N 2.549 122.578 119.950 0.131 0.000 2.536 75 F HA 0.427 4.954 4.527 -0.001 0.000 0.322 75 F C -0.592 175.483 175.800 0.458 0.000 1.144 75 F CA -1.136 56.991 58.000 0.211 0.000 0.924 75 F CB 1.103 40.174 39.000 0.118 0.000 1.181 75 F HN 0.347 nan 8.300 nan 0.000 0.438 76 S N 6.157 121.980 115.700 0.205 0.000 2.532 76 S HA 0.834 5.303 4.470 -0.001 0.000 0.301 76 S C -1.576 172.792 174.600 -0.387 0.000 1.083 76 S CA -0.756 57.473 58.200 0.048 0.000 1.025 76 S CB 2.160 65.363 63.200 0.005 0.000 1.056 76 S HN 0.665 nan 8.310 nan 0.000 0.494 77 L N 2.093 122.856 121.223 -0.767 0.000 2.329 77 L HA 0.743 5.082 4.340 -0.001 0.000 0.279 77 L C -0.631 175.924 176.870 -0.525 0.000 1.014 77 L CA 0.269 54.554 54.840 -0.925 0.000 0.814 77 L CB 1.846 42.936 42.059 -1.615 0.000 1.257 77 L HN 0.986 nan 8.230 nan 0.000 0.424 78 T N 5.540 119.887 114.554 -0.344 0.000 2.881 78 T HA 0.611 4.961 4.350 -0.001 0.000 0.290 78 T C -1.043 173.540 174.700 -0.194 0.000 1.000 78 T CA -0.315 61.638 62.100 -0.245 0.000 0.978 78 T CB 1.219 69.968 68.868 -0.198 0.000 0.997 78 T HN 0.242 nan 8.240 nan 0.000 0.443 79 L N 3.138 124.232 121.223 -0.216 0.000 2.295 79 L HA 0.433 4.773 4.340 -0.001 0.000 0.281 79 L C 1.183 177.942 176.870 -0.185 0.000 1.018 79 L CA -0.051 54.642 54.840 -0.246 0.000 0.841 79 L CB 0.885 42.767 42.059 -0.295 0.000 1.218 79 L HN 0.694 nan 8.230 nan 0.000 0.424 80 E N 0.787 120.891 120.200 -0.159 0.000 2.494 80 E HA 0.058 4.408 4.350 -0.001 0.000 0.193 80 E C 0.210 176.745 176.600 -0.108 0.000 1.074 80 E CA 0.185 56.514 56.400 -0.119 0.000 0.867 80 E CB 0.331 29.973 29.700 -0.097 0.000 0.924 80 E HN 0.424 nan 8.360 nan 0.000 0.502 81 S N 0.414 116.038 115.700 -0.127 0.000 2.891 81 S HA 0.313 4.783 4.470 -0.001 0.000 0.141 81 S C -0.503 174.024 174.600 -0.122 0.000 0.993 81 S CA -0.278 57.858 58.200 -0.106 0.000 1.051 81 S CB -0.189 62.958 63.200 -0.088 0.000 1.657 81 S HN 0.289 nan 8.310 nan 0.000 0.482 82 A N 2.220 124.964 122.820 -0.126 0.000 2.642 82 A HA 0.422 4.741 4.320 -0.001 0.000 0.228 82 A C 0.579 178.104 177.584 -0.098 0.000 1.045 82 A CA 0.986 52.948 52.037 -0.125 0.000 0.760 82 A CB -0.025 18.914 19.000 -0.101 0.000 0.958 82 A HN 0.692 nan 8.150 nan 0.000 0.505 83 T N 3.454 117.954 114.554 -0.091 0.000 2.916 83 T HA 0.512 4.862 4.350 -0.001 0.000 0.305 83 T C -2.218 172.465 174.700 -0.028 0.000 1.119 83 T CA -0.688 61.376 62.100 -0.060 0.000 1.008 83 T CB 2.021 70.847 68.868 -0.070 0.000 1.129 83 T HN 0.350 nan 8.240 nan 0.000 0.480 84 P HA -0.123 nan 4.420 nan 0.000 0.218 84 P C 1.614 178.928 177.300 0.023 0.000 1.148 84 P CA 0.934 64.038 63.100 0.005 0.000 0.822 84 P CB 0.048 31.751 31.700 0.005 0.000 0.784 85 S N -1.242 114.469 115.700 0.018 0.000 2.537 85 S HA -0.151 4.319 4.470 -0.001 0.000 0.240 85 S C 1.470 176.112 174.600 0.071 0.000 0.981 85 S CA 0.816 59.038 58.200 0.036 0.000 0.948 85 S CB -0.971 62.243 63.200 0.024 0.000 0.759 85 S HN 0.296 nan 8.310 nan 0.000 0.531 86 Q N 0.978 120.822 119.800 0.073 0.000 2.204 86 Q HA 0.181 4.521 4.340 -0.001 0.000 0.209 86 Q C -0.581 175.548 176.000 0.215 0.000 0.861 86 Q CA -0.073 55.831 55.803 0.168 0.000 0.971 86 Q CB 0.447 29.218 28.738 0.056 0.000 1.095 86 Q HN 0.360 nan 8.270 nan 0.000 0.486 87 T N 0.635 115.272 114.554 0.138 0.000 2.992 87 T HA 0.289 4.639 4.350 -0.001 0.000 0.299 87 T C -0.296 174.486 174.700 0.137 0.000 1.027 87 T CA 0.069 62.245 62.100 0.127 0.000 1.001 87 T CB 0.451 69.361 68.868 0.071 0.000 1.005 87 T HN 0.062 nan 8.240 nan 0.000 0.599 88 S N 2.242 118.068 115.700 0.210 0.000 2.929 88 S HA 0.656 5.126 4.470 -0.001 0.000 0.311 88 S C -1.428 173.229 174.600 0.095 0.000 1.213 88 S CA -0.611 57.642 58.200 0.088 0.000 0.908 88 S CB 0.970 64.133 63.200 -0.062 0.000 1.287 88 S HN 0.274 nan 8.310 nan 0.000 0.594 89 V N 2.708 122.585 119.914 -0.062 0.000 2.334 89 V HA 0.488 4.607 4.120 -0.001 0.000 0.281 89 V C -1.505 174.425 176.094 -0.273 0.000 1.016 89 V CA -0.452 61.778 62.300 -0.117 0.000 0.832 89 V CB 0.375 32.092 31.823 -0.176 0.000 0.999 89 V HN 0.714 nan 8.190 nan 0.000 0.439 90 Y N 4.535 124.753 120.300 -0.137 0.000 2.327 90 Y HA 0.569 5.119 4.550 -0.001 0.000 0.336 90 Y C -0.188 175.725 175.900 0.020 0.000 1.035 90 Y CA -0.754 57.382 58.100 0.060 0.000 1.165 90 Y CB 0.942 39.488 38.460 0.144 0.000 1.181 90 Y HN 0.504 nan 8.280 nan 0.000 0.494 91 F N 2.671 122.887 119.950 0.443 0.000 2.402 91 F HA 0.391 4.917 4.527 -0.001 0.000 0.355 91 F C 0.257 176.300 175.800 0.405 0.000 1.123 91 F CA -0.979 57.223 58.000 0.338 0.000 1.021 91 F CB 0.832 39.872 39.000 0.066 0.000 1.160 91 F HN 0.488 nan 8.300 nan 0.000 0.451 92 c N 3.587 122.339 118.600 0.253 0.000 2.382 92 c HA 0.952 5.522 4.570 -0.001 0.000 0.363 92 c C -0.031 174.171 174.090 0.187 0.000 1.213 92 c CA -0.026 56.140 56.329 -0.271 0.000 2.363 92 c CB -0.083 41.955 42.510 -0.787 0.000 2.397 92 c HN 1.006 nan 8.230 nan 0.000 0.573 93 A N 2.727 125.626 122.820 0.131 0.000 2.610 93 A HA 0.868 5.187 4.320 -0.001 0.000 0.291 93 A C -0.685 177.014 177.584 0.192 0.000 1.086 93 A CA 0.135 52.213 52.037 0.068 0.000 0.677 93 A CB 1.283 20.105 19.000 -0.298 0.000 1.278 93 A HN 1.992 nan 8.150 nan 0.000 0.414 94 S N -0.475 115.313 115.700 0.147 0.000 2.541 94 S HA 0.946 5.415 4.470 -0.001 0.000 0.271 94 S C -0.252 174.431 174.600 0.138 0.000 1.133 94 S CA 0.026 58.381 58.200 0.259 0.000 0.876 94 S CB 1.519 64.914 63.200 0.324 0.000 1.105 94 S HN 2.529 nan 8.310 nan 0.000 0.470 95 G N 0.583 109.371 108.800 -0.021 0.000 2.548 95 G HA2 0.489 4.449 3.960 -0.001 0.000 0.301 95 G HA3 0.489 4.449 3.960 -0.001 0.000 0.301 95 G C -1.884 172.784 174.900 -0.387 0.000 1.349 95 G CA -0.665 44.161 45.100 -0.457 0.000 0.792 95 G HN 0.690 nan 8.290 nan 0.000 0.481 96 D N 0.134 120.310 120.400 -0.373 0.000 2.360 96 D HA 0.469 5.108 4.640 -0.001 0.000 0.242 96 D C 0.956 177.221 176.300 -0.058 0.000 1.184 96 D CA 0.460 54.280 54.000 -0.300 0.000 0.930 96 D CB 1.429 41.761 40.800 -0.780 0.000 1.161 96 D HN 0.606 nan 8.370 nan 0.000 0.447 97 A N 0.804 123.605 122.820 -0.032 0.000 2.548 97 A HA 0.498 4.817 4.320 -0.001 0.000 0.247 97 A C 0.832 178.607 177.584 0.319 0.000 1.067 97 A CA 0.975 53.088 52.037 0.126 0.000 0.757 97 A CB -0.333 18.706 19.000 0.066 0.000 0.996 97 A HN 0.701 nan 8.150 nan 0.000 0.504 98 G N 0.647 109.659 108.800 0.352 0.000 2.302 98 G HA2 0.501 4.461 3.960 -0.001 0.000 0.264 98 G HA3 0.501 4.461 3.960 -0.001 0.000 0.264 98 G C 0.277 175.317 174.900 0.234 0.000 1.335 98 G CA 0.225 45.534 45.100 0.349 0.000 0.982 98 G HN 1.829 nan 8.290 nan 0.000 0.473 99 G N -1.172 107.654 108.800 0.042 0.000 2.937 99 G HA2 0.628 4.587 3.960 -0.001 0.000 0.162 99 G HA3 0.628 4.587 3.960 -0.001 0.000 0.162 99 G C 0.683 175.502 174.900 -0.136 0.000 1.352 99 G CA 1.350 46.445 45.100 -0.008 0.000 0.843 99 G HN 1.694 nan 8.290 nan 0.000 0.965 105 E N 2.364 122.514 120.200 -0.083 0.000 2.413 105 E HA 0.147 4.496 4.350 -0.001 0.000 0.263 105 E C -1.060 175.200 176.600 -0.567 0.000 1.015 105 E CA -0.058 56.145 56.400 -0.328 0.000 0.916 105 E CB 0.689 30.163 29.700 -0.376 0.000 0.947 105 E HN 0.580 nan 8.360 nan 0.000 0.440 106 Q N 2.708 122.127 119.800 -0.635 0.000 2.316 106 Q HA 0.243 4.583 4.340 -0.001 0.000 0.264 106 Q C -1.491 173.984 176.000 -0.874 0.000 0.987 106 Q CA -0.754 54.597 55.803 -0.752 0.000 0.852 106 Q CB 1.446 29.698 28.738 -0.811 0.000 1.287 106 Q HN 0.500 nan 8.270 nan 0.000 0.448 107 Y N 1.759 121.831 120.300 -0.380 0.000 2.335 107 Y HA 0.336 4.886 4.550 -0.001 0.000 0.339 107 Y C -0.448 175.272 175.900 -0.300 0.000 0.987 107 Y CA -0.501 57.465 58.100 -0.224 0.000 1.140 107 Y CB 0.514 38.969 38.460 -0.007 0.000 1.173 107 Y HN 0.479 nan 8.280 nan 0.000 0.486 108 F N 1.040 121.056 119.950 0.110 0.000 2.403 108 F HA 0.659 5.186 4.527 -0.000 0.000 0.326 108 F C 1.085 176.963 175.800 0.130 0.000 1.081 108 F CA -0.678 57.365 58.000 0.072 0.000 1.041 108 F CB 0.986 39.948 39.000 -0.063 0.000 1.234 108 F HN 0.562 nan 8.300 nan 0.000 0.503 109 G N 0.895 109.944 108.800 0.414 0.000 2.510 109 G HA2 0.344 4.303 3.960 -0.001 0.000 0.280 109 G HA3 0.344 4.303 3.960 -0.001 0.000 0.280 109 G C -1.851 173.250 174.900 0.335 0.000 1.386 109 G CA -0.817 44.459 45.100 0.293 0.000 1.047 109 G HN 0.451 nan 8.290 nan 0.000 0.527 110 P HA 0.172 nan 4.420 nan 0.000 0.217 110 P C 0.857 178.302 177.300 0.243 0.000 1.154 110 P CA 1.580 64.815 63.100 0.224 0.000 0.841 110 P CB 0.407 32.188 31.700 0.136 0.000 0.788 111 G N -1.859 106.991 108.800 0.084 0.000 2.343 111 G HA2 0.200 4.160 3.960 -0.001 0.000 0.465 111 G HA3 0.200 4.160 3.960 -0.001 0.000 0.465 111 G C -1.538 173.277 174.900 -0.142 0.000 1.282 111 G CA -0.473 44.412 45.100 -0.359 0.000 0.996 111 G HN 0.168 nan 8.290 nan 0.000 0.521 112 T N 0.010 114.451 114.554 -0.188 0.000 3.933 112 T HA 0.480 4.829 4.350 -0.001 0.000 0.357 112 T C -0.292 174.417 174.700 0.015 0.000 1.077 112 T CA -0.680 61.414 62.100 -0.010 0.000 1.082 112 T CB 1.588 70.515 68.868 0.099 0.000 1.158 112 T HN 0.798 nan 8.240 nan 0.000 0.472 113 R N 2.736 123.243 120.500 0.012 0.000 2.349 113 R HA 0.750 5.089 4.340 -0.001 0.000 0.299 113 R C -1.165 175.169 176.300 0.057 0.000 1.027 113 R CA -0.679 55.444 56.100 0.038 0.000 0.958 113 R CB 0.517 30.828 30.300 0.019 0.000 1.047 113 R HN 0.451 nan 8.270 nan 0.000 0.468 114 L N 2.715 123.995 121.223 0.095 0.000 2.408 114 L HA 0.555 4.895 4.340 -0.001 0.000 0.268 114 L C -1.450 175.455 176.870 0.058 0.000 0.986 114 L CA 0.034 54.908 54.840 0.057 0.000 0.820 114 L CB 2.718 44.799 42.059 0.036 0.000 1.303 114 L HN 0.706 nan 8.230 nan 0.000 0.411 115 T N 3.998 118.566 114.554 0.023 0.000 2.921 115 T HA 0.427 4.777 4.350 -0.001 0.000 0.297 115 T C 0.717 175.418 174.700 0.002 0.000 1.013 115 T CA -0.035 62.077 62.100 0.021 0.000 0.990 115 T CB 1.711 70.589 68.868 0.017 0.000 1.023 115 T HN 0.548 nan 8.240 nan 0.000 0.447 116 V N 1.336 121.251 119.914 0.002 0.000 2.672 116 V HA 0.460 4.580 4.120 -0.001 0.000 0.242 116 V C 0.703 176.790 176.094 -0.011 0.000 1.059 116 V CA 0.009 62.301 62.300 -0.013 0.000 1.081 116 V CB -1.123 30.689 31.823 -0.019 0.000 0.752 116 V HN 0.913 nan 8.190 nan 0.000 0.472 117 L N 0.000 121.221 121.223 -0.004 0.000 2.949 117 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 117 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 117 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502