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 3dl3_1_B DATA FIRST_RESID 4 DATA SEQUENCE LRIPKNWTIQ RSTPFFTKDN VPEALLTHHN TAVDVFGQIC VXEGVVTYYG DATA SEQUENCE FANSEATEPE IKVVINAGQF ATSPPQYWHR IELSDDAQFN INFWSD 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.810 176.870 -0.099 0.000 1.165 4 L CA 0.000 54.847 54.840 0.012 0.000 0.813 4 L CB 0.000 42.170 42.059 0.185 0.000 0.961 5 R N 0.189 120.578 120.500 -0.184 0.000 2.651 5 R HA 0.701 5.044 4.340 0.004 0.000 0.278 5 R C -0.916 174.928 176.300 -0.760 0.000 1.010 5 R CA -0.774 55.069 56.100 -0.429 0.000 0.896 5 R CB 2.545 32.674 30.300 -0.284 0.000 1.211 5 R HN 0.430 nan 8.270 nan 0.000 0.456 6 I N 3.436 123.350 120.570 -1.094 0.000 2.436 6 I HA 0.166 4.339 4.170 0.004 0.000 0.289 6 I C -1.847 173.818 176.117 -0.753 0.000 1.083 6 I CA -1.817 58.720 61.300 -1.272 0.000 1.372 6 I CB 0.513 37.749 38.000 -1.273 0.000 1.408 6 I HN 0.225 nan 8.210 nan 0.000 0.516 7 P HA -0.051 nan 4.420 nan 0.000 0.264 7 P C 0.284 177.472 177.300 -0.186 0.000 1.183 7 P CA -0.094 62.763 63.100 -0.404 0.000 0.763 7 P CB 0.431 31.884 31.700 -0.412 0.000 0.807 8 K N 2.181 122.529 120.400 -0.086 0.000 2.574 8 K HA -0.126 4.196 4.320 0.004 0.000 0.193 8 K C 0.662 177.325 176.600 0.105 0.000 1.035 8 K CA 1.450 57.726 56.287 -0.018 0.000 0.982 8 K CB -0.619 31.866 32.500 -0.025 0.000 0.795 8 K HN 0.525 nan 8.250 nan 0.000 0.491 9 N N -1.105 117.715 118.700 0.200 0.000 2.205 9 N HA 0.025 4.767 4.740 0.004 0.000 0.201 9 N C -0.464 175.287 175.510 0.402 0.000 1.128 9 N CA -0.877 52.329 53.050 0.259 0.000 0.867 9 N CB 0.165 38.783 38.487 0.218 0.000 0.996 9 N HN 0.028 nan 8.380 nan 0.000 0.503 10 W N 1.793 123.184 121.300 0.152 0.000 2.129 10 W HA 0.407 5.069 4.660 0.004 0.000 0.349 10 W C 0.350 177.076 176.519 0.345 0.000 1.279 10 W CA 0.033 57.524 57.345 0.244 0.000 1.306 10 W CB 0.845 30.488 29.460 0.305 0.000 1.140 10 W HN -0.221 nan 8.180 nan 0.000 0.613 11 T N 2.087 116.926 114.554 0.475 0.000 2.883 11 T HA 0.382 4.734 4.350 0.004 0.000 0.296 11 T C -0.848 173.813 174.700 -0.065 0.000 1.117 11 T CA -0.885 61.342 62.100 0.211 0.000 1.006 11 T CB 1.618 70.522 68.868 0.060 0.000 1.191 11 T HN 0.345 nan 8.240 nan 0.000 0.508 12 I N 2.650 122.906 120.570 -0.523 0.000 2.436 12 I HA 0.119 4.291 4.170 0.004 0.000 0.289 12 I C 1.561 177.507 176.117 -0.284 0.000 1.083 12 I CA -0.017 60.864 61.300 -0.697 0.000 1.372 12 I CB 0.693 38.158 38.000 -0.892 0.000 1.408 12 I HN 0.748 nan 8.210 nan 0.000 0.516 13 Q N 8.250 127.964 119.800 -0.144 0.000 1.969 13 Q HA -0.058 4.285 4.340 0.004 0.000 0.198 13 Q C 0.091 176.061 176.000 -0.050 0.000 0.978 13 Q CA 1.107 56.876 55.803 -0.057 0.000 0.830 13 Q CB 0.265 29.011 28.738 0.013 0.000 0.896 13 Q HN 0.786 nan 8.270 nan 0.000 0.431 14 R N -0.802 119.707 120.500 0.015 0.000 2.668 14 R HA 0.596 4.939 4.340 0.004 0.000 0.272 14 R C -1.583 174.788 176.300 0.119 0.000 1.019 14 R CA -0.690 55.431 56.100 0.034 0.000 0.894 14 R CB 1.893 32.212 30.300 0.030 0.000 1.228 14 R HN -0.086 nan 8.270 nan 0.000 0.460 15 S N 1.167 116.879 115.700 0.021 0.000 2.501 15 S HA 0.443 4.915 4.470 0.004 0.000 0.301 15 S C -0.342 174.246 174.600 -0.019 0.000 1.096 15 S CA -0.612 57.573 58.200 -0.025 0.000 1.063 15 S CB 1.887 64.998 63.200 -0.148 0.000 1.042 15 S HN 0.692 nan 8.310 nan 0.000 0.494 16 T N 1.206 115.746 114.554 -0.024 0.000 2.874 16 T HA 0.604 4.957 4.350 0.004 0.000 0.281 16 T C -2.616 171.832 174.700 -0.421 0.000 0.994 16 T CA -1.692 60.351 62.100 -0.096 0.000 1.015 16 T CB 0.624 69.555 68.868 0.106 0.000 1.028 16 T HN 0.330 nan 8.240 nan 0.000 0.523 17 P HA 0.340 nan 4.420 nan 0.000 0.278 17 P C -0.581 176.148 177.300 -0.950 0.000 1.266 17 P CA -0.783 61.936 63.100 -0.635 0.000 0.807 17 P CB 0.362 31.809 31.700 -0.421 0.000 1.094 18 F N 0.014 119.638 119.950 -0.544 0.000 2.578 18 F HA 0.113 4.644 4.527 0.006 0.000 0.376 18 F C 0.783 176.222 175.800 -0.601 0.000 1.085 18 F CA 1.141 58.842 58.000 -0.499 0.000 1.260 18 F CB -0.483 38.380 39.000 -0.229 0.000 1.095 18 F HN 0.078 nan 8.300 nan 0.000 0.573 19 F N 0.926 120.786 119.950 -0.151 0.000 2.523 19 F HA 0.668 5.197 4.527 0.003 0.000 0.329 19 F C 0.365 176.154 175.800 -0.019 0.000 1.061 19 F CA -0.825 57.057 58.000 -0.196 0.000 0.967 19 F CB 1.970 40.693 39.000 -0.462 0.000 1.218 19 F HN 0.228 nan 8.300 nan 0.000 0.480 20 T N 0.234 114.975 114.554 0.312 0.000 2.816 20 T HA 0.223 4.575 4.350 0.004 0.000 0.299 20 T C 0.736 175.577 174.700 0.235 0.000 1.230 20 T CA -0.823 61.431 62.100 0.257 0.000 1.007 20 T CB 2.274 71.235 68.868 0.155 0.000 1.289 20 T HN 0.478 nan 8.240 nan 0.000 0.508 21 K N 0.543 121.056 120.400 0.189 0.000 2.211 21 K HA -0.122 4.201 4.320 0.004 0.000 0.204 21 K C 1.132 177.799 176.600 0.111 0.000 1.047 21 K CA 1.322 57.696 56.287 0.145 0.000 0.935 21 K CB 0.074 32.641 32.500 0.112 0.000 0.728 21 K HN 0.445 nan 8.250 nan 0.000 0.452 22 D N 0.665 121.129 120.400 0.106 0.000 2.149 22 D HA -0.102 4.541 4.640 0.004 0.000 0.201 22 D C 1.302 177.655 176.300 0.089 0.000 0.972 22 D CA 1.080 55.130 54.000 0.084 0.000 0.835 22 D CB 0.032 40.875 40.800 0.072 0.000 0.966 22 D HN 0.354 nan 8.370 nan 0.000 0.476 23 N N 0.145 118.918 118.700 0.121 0.000 2.171 23 N HA -0.041 4.702 4.740 0.004 0.000 0.212 23 N C 0.254 175.846 175.510 0.136 0.000 1.184 23 N CA -0.204 52.925 53.050 0.131 0.000 0.888 23 N CB 0.095 38.678 38.487 0.161 0.000 1.038 23 N HN -0.091 nan 8.380 nan 0.000 0.517 24 V N 3.393 123.375 119.914 0.113 0.000 2.673 24 V HA 0.176 4.299 4.120 0.004 0.000 0.303 24 V C -1.975 174.022 176.094 -0.161 0.000 1.046 24 V CA -1.145 61.119 62.300 -0.059 0.000 1.126 24 V CB 0.344 32.218 31.823 0.084 0.000 0.934 24 V HN 0.215 nan 8.190 nan 0.000 0.487 25 P HA 0.184 nan 4.420 nan 0.000 0.276 25 P C 0.377 177.581 177.300 -0.159 0.000 1.235 25 P CA -0.291 62.666 63.100 -0.239 0.000 0.772 25 P CB 0.761 32.271 31.700 -0.316 0.000 0.871 26 E N 2.428 122.575 120.200 -0.088 0.000 2.331 26 E HA -0.167 4.186 4.350 0.004 0.000 0.199 26 E C 1.479 178.035 176.600 -0.074 0.000 1.008 26 E CA 1.001 57.369 56.400 -0.053 0.000 0.843 26 E CB -0.524 29.159 29.700 -0.030 0.000 0.761 26 E HN 0.452 nan 8.360 nan 0.000 0.507 27 A N 1.317 124.063 122.820 -0.125 0.000 2.121 27 A HA -0.001 4.321 4.320 0.004 0.000 0.218 27 A C 2.112 179.514 177.584 -0.303 0.000 1.154 27 A CA 0.664 52.590 52.037 -0.185 0.000 0.679 27 A CB -0.318 18.566 19.000 -0.193 0.000 0.795 27 A HN 0.272 nan 8.150 nan 0.000 0.458 28 L N -1.611 119.493 121.223 -0.197 0.000 2.354 28 L HA 0.074 4.417 4.340 0.004 0.000 0.212 28 L C 1.690 178.612 176.870 0.087 0.000 1.091 28 L CA 0.031 54.813 54.840 -0.096 0.000 0.828 28 L CB -0.152 41.929 42.059 0.036 0.000 0.973 28 L HN 0.223 nan 8.230 nan 0.000 0.461 29 L N -0.267 120.986 121.223 0.051 0.000 2.478 29 L HA 0.024 4.367 4.340 0.004 0.000 0.223 29 L C 1.439 178.371 176.870 0.104 0.000 1.140 29 L CA 0.962 55.856 54.840 0.090 0.000 0.842 29 L CB -0.850 41.246 42.059 0.061 0.000 0.953 29 L HN 0.317 nan 8.230 nan 0.000 0.452 30 T N -4.488 110.126 114.554 0.100 0.000 2.923 30 T HA 0.198 4.551 4.350 0.004 0.000 0.281 30 T C 0.191 175.041 174.700 0.251 0.000 0.995 30 T CA -0.644 61.534 62.100 0.129 0.000 0.985 30 T CB 0.675 69.588 68.868 0.074 0.000 1.114 30 T HN 0.151 nan 8.240 nan 0.000 0.548 31 H N 2.257 121.366 119.070 0.065 0.000 3.160 31 H HA 0.175 4.733 4.556 0.004 0.000 0.257 31 H C 0.297 175.709 175.328 0.140 0.000 1.140 31 H CA -0.528 55.536 56.048 0.028 0.000 1.492 31 H CB -0.189 29.520 29.762 -0.089 0.000 1.529 31 H HN 0.762 nan 8.280 nan 0.000 0.490 32 H N 3.191 122.175 119.070 -0.143 0.000 3.038 32 H HA 0.332 4.891 4.556 0.004 0.000 0.289 32 H C -1.078 173.725 175.328 -0.874 0.000 1.510 32 H CA -1.129 54.597 56.048 -0.537 0.000 1.227 32 H CB 1.196 30.745 29.762 -0.355 0.000 1.880 32 H HN 0.650 nan 8.280 nan 0.000 0.594 33 N N -0.406 117.669 118.700 -1.040 0.000 2.732 33 N HA 0.206 4.949 4.740 0.004 0.000 0.259 33 N C -0.902 174.457 175.510 -0.252 0.000 1.402 33 N CA -0.090 52.451 53.050 -0.849 0.000 0.829 33 N CB 2.000 39.614 38.487 -1.455 0.000 1.495 33 N HN 0.850 nan 8.380 nan 0.000 0.511 34 T N -2.703 111.848 114.554 -0.004 0.000 2.927 34 T HA 0.768 5.121 4.350 0.004 0.000 0.281 34 T C 0.679 175.402 174.700 0.038 0.000 0.998 34 T CA -0.595 61.584 62.100 0.132 0.000 1.019 34 T CB 0.804 69.849 68.868 0.295 0.000 1.061 34 T HN 0.787 nan 8.240 nan 0.000 0.518 35 A N 1.101 123.950 122.820 0.049 0.000 2.429 35 A HA 0.341 4.664 4.320 0.004 0.000 0.242 35 A C 1.798 179.403 177.584 0.036 0.000 1.088 35 A CA -0.095 51.952 52.037 0.017 0.000 0.784 35 A CB -0.218 18.782 19.000 -0.001 0.000 1.038 35 A HN 1.259 nan 8.150 nan 0.000 0.501 36 V N 0.059 119.989 119.914 0.027 0.000 2.568 36 V HA -0.124 3.999 4.120 0.004 0.000 0.253 36 V C 1.042 177.173 176.094 0.062 0.000 1.072 36 V CA 2.727 65.052 62.300 0.041 0.000 1.084 36 V CB -0.286 31.558 31.823 0.035 0.000 0.676 36 V HN 0.896 nan 8.190 nan 0.000 0.469 37 D N 0.073 120.511 120.400 0.063 0.000 2.891 37 D HA 0.232 4.875 4.640 0.004 0.000 0.332 37 D C -0.571 175.828 176.300 0.166 0.000 1.369 37 D CA 0.298 54.358 54.000 0.099 0.000 0.827 37 D CB 0.866 41.644 40.800 -0.037 0.000 1.141 37 D HN 0.411 nan 8.370 nan 0.000 0.464 38 V N -2.057 117.996 119.914 0.231 0.000 3.012 38 V HA 0.625 4.748 4.120 0.004 0.000 0.307 38 V C -1.248 175.012 176.094 0.278 0.000 1.166 38 V CA -0.972 61.558 62.300 0.383 0.000 0.974 38 V CB 1.680 33.698 31.823 0.325 0.000 1.040 38 V HN -0.083 nan 8.190 nan 0.000 0.428 39 F N 1.975 122.240 119.950 0.525 0.000 2.426 39 F HA 0.763 5.293 4.527 0.004 0.000 0.348 39 F C 1.090 177.107 175.800 0.361 0.000 1.124 39 F CA -0.288 57.911 58.000 0.331 0.000 1.008 39 F CB 2.180 41.271 39.000 0.150 0.000 1.139 39 F HN 0.871 nan 8.300 nan 0.000 0.452 40 G N 3.545 112.600 108.800 0.425 0.000 2.457 40 G HA2 0.167 4.130 3.960 0.004 0.000 0.316 40 G HA3 0.167 4.130 3.960 0.004 0.000 0.316 40 G C -0.748 174.233 174.900 0.135 0.000 1.030 40 G CA -0.462 44.752 45.100 0.190 0.000 1.073 40 G HN 0.615 nan 8.290 nan 0.000 0.430 41 Q N 3.647 123.524 119.800 0.129 0.000 2.389 41 Q HA 0.240 4.583 4.340 0.004 0.000 0.244 41 Q C -0.224 175.826 176.000 0.083 0.000 1.056 41 Q CA -0.415 55.452 55.803 0.107 0.000 0.908 41 Q CB 0.357 29.184 28.738 0.148 0.000 1.273 41 Q HN 0.505 nan 8.270 nan 0.000 0.471 42 I N 4.063 124.719 120.570 0.143 0.000 2.379 42 I HA 0.133 4.306 4.170 0.004 0.000 0.290 42 I C -0.393 175.884 176.117 0.268 0.000 1.063 42 I CA -0.565 60.869 61.300 0.224 0.000 1.351 42 I CB 0.667 38.799 38.000 0.219 0.000 1.410 42 I HN 0.613 nan 8.210 nan 0.000 0.505 43 C N 6.967 126.440 119.300 0.288 0.000 2.281 43 C HA 0.547 5.010 4.460 0.004 0.000 0.325 43 C C 0.693 175.897 174.990 0.357 0.000 1.282 43 C CA -0.592 58.605 59.018 0.298 0.000 1.640 43 C CB 0.656 28.517 27.740 0.202 0.000 2.288 43 C HN 0.506 nan 8.230 nan 0.000 0.507 47 G N 0.402 109.229 108.800 0.045 0.000 2.525 47 G HA2 -0.121 3.842 3.960 0.004 0.000 0.248 47 G HA3 -0.121 3.842 3.960 0.004 0.000 0.248 47 G C -1.057 173.870 174.900 0.045 0.000 1.238 47 G CA -0.362 44.766 45.100 0.048 0.000 0.926 47 G HN 1.077 nan 8.290 nan 0.000 0.574 48 V N -0.345 119.593 119.914 0.040 0.000 2.668 48 V HA 0.575 4.697 4.120 0.004 0.000 0.304 48 V C 0.013 176.106 176.094 -0.001 0.000 1.071 48 V CA -0.577 61.735 62.300 0.019 0.000 0.894 48 V CB 1.780 33.608 31.823 0.009 0.000 1.008 48 V HN 1.021 nan 8.190 nan 0.000 0.425 49 V N 3.519 123.416 119.914 -0.029 0.000 2.370 49 V HA 0.426 4.548 4.120 0.004 0.000 0.283 49 V C 0.320 176.383 176.094 -0.052 0.000 1.023 49 V CA -0.289 61.961 62.300 -0.084 0.000 0.857 49 V CB 2.021 33.722 31.823 -0.203 0.000 0.985 49 V HN 0.927 nan 8.190 nan 0.000 0.443 50 T N 5.468 119.990 114.554 -0.053 0.000 2.733 50 T HA 0.346 4.698 4.350 0.004 0.000 0.294 50 T C -0.701 173.919 174.700 -0.133 0.000 0.956 50 T CA 0.041 62.066 62.100 -0.124 0.000 0.987 50 T CB 0.108 68.883 68.868 -0.155 0.000 0.920 50 T HN 0.536 nan 8.240 nan 0.000 0.470 51 Y N 3.881 124.021 120.300 -0.266 0.000 2.326 51 Y HA 0.472 5.025 4.550 0.004 0.000 0.337 51 Y C -1.267 174.478 175.900 -0.257 0.000 1.023 51 Y CA -1.069 56.946 58.100 -0.143 0.000 1.143 51 Y CB 0.556 38.982 38.460 -0.058 0.000 1.183 51 Y HN 0.561 nan 8.280 nan 0.000 0.485 52 Y N 4.184 124.299 120.300 -0.307 0.000 2.328 52 Y HA 0.579 5.131 4.550 0.004 0.000 0.337 52 Y C 0.531 176.202 175.900 -0.380 0.000 0.966 52 Y CA -0.861 57.085 58.100 -0.257 0.000 1.136 52 Y CB 1.902 40.265 38.460 -0.161 0.000 1.170 52 Y HN 0.784 nan 8.280 nan 0.000 0.470 53 G N 2.683 111.449 108.800 -0.057 0.000 2.400 53 G HA2 0.647 4.610 3.960 0.004 0.000 0.333 53 G HA3 0.647 4.610 3.960 0.004 0.000 0.333 53 G C -1.652 173.134 174.900 -0.189 0.000 1.143 53 G CA -0.451 44.768 45.100 0.197 0.000 0.914 53 G HN 0.359 nan 8.290 nan 0.000 0.480 54 F N 0.340 120.257 119.950 -0.054 0.000 2.532 54 F HA 0.536 5.065 4.527 0.004 0.000 0.321 54 F C 1.249 177.006 175.800 -0.072 0.000 1.089 54 F CA -0.433 57.546 58.000 -0.034 0.000 0.926 54 F CB 2.282 41.275 39.000 -0.010 0.000 1.168 54 F HN 0.590 nan 8.300 nan 0.000 0.459 55 A N 2.481 125.426 122.820 0.208 0.000 1.917 55 A HA -0.099 4.224 4.320 0.004 0.000 0.219 55 A C 0.404 178.076 177.584 0.146 0.000 1.182 55 A CA 2.358 54.513 52.037 0.197 0.000 0.633 55 A CB -0.895 18.187 19.000 0.137 0.000 0.819 55 A HN 0.912 nan 8.150 nan 0.000 0.448 56 N N -4.798 113.942 118.700 0.067 0.000 3.179 56 N HA 0.228 4.971 4.740 0.004 0.000 0.250 56 N C 0.190 175.468 175.510 -0.386 0.000 1.507 56 N CA 0.117 53.124 53.050 -0.072 0.000 0.883 56 N CB 0.502 38.957 38.487 -0.054 0.000 1.435 56 N HN -0.132 nan 8.380 nan 0.000 0.532 57 S N -1.095 114.104 115.700 -0.835 0.000 2.440 57 S HA -0.179 4.294 4.470 0.004 0.000 0.240 57 S C 0.529 174.664 174.600 -0.776 0.000 1.014 57 S CA 1.738 59.037 58.200 -1.502 0.000 0.980 57 S CB -0.458 62.005 63.200 -1.227 0.000 0.775 57 S HN 0.586 nan 8.310 nan 0.000 0.499 58 E N 0.296 120.257 120.200 -0.398 0.000 2.460 58 E HA 0.327 4.680 4.350 0.004 0.000 0.200 58 E C 0.614 177.141 176.600 -0.121 0.000 1.011 58 E CA 0.088 56.352 56.400 -0.227 0.000 0.912 58 E CB 0.318 29.927 29.700 -0.152 0.000 0.953 58 E HN 0.536 nan 8.360 nan 0.000 0.494 59 A N 1.380 124.161 122.820 -0.065 0.000 2.483 59 A HA 0.121 4.444 4.320 0.004 0.000 0.238 59 A C 1.201 178.826 177.584 0.070 0.000 1.070 59 A CA 0.489 52.568 52.037 0.069 0.000 0.770 59 A CB 0.176 19.309 19.000 0.221 0.000 1.008 59 A HN 0.220 nan 8.150 nan 0.000 0.497 60 T N -1.603 113.011 114.554 0.100 0.000 2.959 60 T HA 0.282 4.634 4.350 0.004 0.000 0.254 60 T C 0.243 175.043 174.700 0.168 0.000 1.003 60 T CA 0.478 62.618 62.100 0.067 0.000 0.950 60 T CB 0.027 68.896 68.868 0.002 0.000 1.090 60 T HN 0.603 nan 8.240 nan 0.000 0.503 61 E N 2.451 122.739 120.200 0.148 0.000 2.187 61 E HA 0.566 4.918 4.350 0.004 0.000 0.268 61 E C -3.011 173.544 176.600 -0.074 0.000 0.896 61 E CA -2.664 53.762 56.400 0.044 0.000 0.766 61 E CB 1.563 31.268 29.700 0.008 0.000 1.142 61 E HN 0.055 nan 8.360 nan 0.000 0.408 62 P HA 0.068 nan 4.420 nan 0.000 0.269 62 P C -0.415 176.755 177.300 -0.217 0.000 1.209 62 P CA 0.228 62.975 63.100 -0.587 0.000 0.776 62 P CB 0.579 32.014 31.700 -0.440 0.000 0.876 63 E N 2.215 122.321 120.200 -0.155 0.000 2.460 63 E HA 0.236 4.588 4.350 0.004 0.000 0.200 63 E C 0.349 176.965 176.600 0.028 0.000 1.011 63 E CA -0.055 56.340 56.400 -0.008 0.000 0.912 63 E CB 0.532 30.275 29.700 0.072 0.000 0.953 63 E HN 0.303 nan 8.360 nan 0.000 0.494 64 I N 0.737 121.321 120.570 0.023 0.000 2.722 64 I HA 0.328 4.500 4.170 0.004 0.000 0.292 64 I C -2.144 174.012 176.117 0.064 0.000 1.267 64 I CA -0.964 60.377 61.300 0.069 0.000 1.036 64 I CB 2.067 40.150 38.000 0.138 0.000 1.281 64 I HN -0.035 nan 8.210 nan 0.000 0.423 65 K N 7.234 127.649 120.400 0.025 0.000 2.471 65 K HA 0.688 5.011 4.320 0.004 0.000 0.252 65 K C -2.356 174.208 176.600 -0.061 0.000 0.938 65 K CA -0.582 55.662 56.287 -0.071 0.000 0.796 65 K CB 2.406 34.858 32.500 -0.080 0.000 1.161 65 K HN 0.411 nan 8.250 nan 0.000 0.425 66 V N 5.511 125.388 119.914 -0.061 0.000 2.623 66 V HA 0.494 4.617 4.120 0.004 0.000 0.304 66 V C -1.129 174.916 176.094 -0.082 0.000 1.054 66 V CA -0.634 61.630 62.300 -0.060 0.000 0.882 66 V CB 1.862 33.648 31.823 -0.061 0.000 1.002 66 V HN 0.592 nan 8.190 nan 0.000 0.424 67 V N 6.163 126.026 119.914 -0.085 0.000 2.465 67 V HA 0.675 4.797 4.120 0.004 0.000 0.279 67 V C -0.231 175.825 176.094 -0.063 0.000 1.045 67 V CA -0.303 61.952 62.300 -0.075 0.000 0.938 67 V CB 1.153 32.939 31.823 -0.061 0.000 0.986 67 V HN 0.692 nan 8.190 nan 0.000 0.467 68 I N 5.208 125.749 120.570 -0.049 0.000 2.355 68 I HA 0.493 4.666 4.170 0.004 0.000 0.288 68 I C -0.088 176.020 176.117 -0.016 0.000 0.999 68 I CA -0.471 60.804 61.300 -0.042 0.000 1.163 68 I CB 1.207 39.192 38.000 -0.026 0.000 1.316 68 I HN 0.675 nan 8.210 nan 0.000 0.454 69 N N 3.743 122.433 118.700 -0.016 0.000 2.485 69 N HA 0.505 5.248 4.740 0.004 0.000 0.280 69 N C -0.125 175.400 175.510 0.026 0.000 1.205 69 N CA -0.605 52.447 53.050 0.003 0.000 0.959 69 N CB 1.606 40.088 38.487 -0.009 0.000 1.206 69 N HN 0.654 nan 8.380 nan 0.000 0.545 70 A N -0.375 122.467 122.820 0.036 0.000 2.567 70 A HA 0.394 4.716 4.320 0.004 0.000 0.240 70 A C 1.293 178.905 177.584 0.047 0.000 1.053 70 A CA 0.913 52.982 52.037 0.053 0.000 0.755 70 A CB -0.899 18.124 19.000 0.038 0.000 0.978 70 A HN 0.962 nan 8.150 nan 0.000 0.507 71 G N 1.450 110.295 108.800 0.075 0.000 2.176 71 G HA2 -0.184 3.779 3.960 0.004 0.000 0.232 71 G HA3 -0.184 3.779 3.960 0.004 0.000 0.232 71 G C 0.071 175.013 174.900 0.070 0.000 0.986 71 G CA 0.529 45.672 45.100 0.072 0.000 0.643 71 G HN 1.004 nan 8.290 nan 0.000 0.522 72 Q N -0.922 118.915 119.800 0.062 0.000 2.445 72 Q HA 0.823 5.166 4.340 0.004 0.000 0.281 72 Q C -0.494 175.572 176.000 0.109 0.000 1.101 72 Q CA -0.947 54.850 55.803 -0.011 0.000 0.833 72 Q CB 2.084 30.764 28.738 -0.096 0.000 1.416 72 Q HN 0.788 nan 8.270 nan 0.000 0.451 73 F N -1.908 118.035 119.950 -0.013 0.000 2.645 73 F HA 0.903 5.433 4.527 0.004 0.000 0.310 73 F C -1.838 173.917 175.800 -0.076 0.000 1.102 73 F CA -1.238 56.754 58.000 -0.014 0.000 0.952 73 F CB 1.196 40.202 39.000 0.011 0.000 1.326 73 F HN 0.573 nan 8.300 nan 0.000 0.456 74 A N 1.230 124.138 122.820 0.147 0.000 2.393 74 A HA 0.765 5.087 4.320 0.004 0.000 0.306 74 A C -0.669 176.921 177.584 0.011 0.000 1.050 74 A CA -0.377 51.624 52.037 -0.059 0.000 0.724 74 A CB 1.210 20.052 19.000 -0.262 0.000 1.248 74 A HN 1.260 nan 8.150 nan 0.000 0.424 75 T N -0.732 113.800 114.554 -0.037 0.000 2.829 75 T HA 0.634 4.987 4.350 0.004 0.000 0.282 75 T C 0.032 174.696 174.700 -0.060 0.000 0.990 75 T CA -0.415 61.677 62.100 -0.014 0.000 1.028 75 T CB 1.387 70.215 68.868 -0.068 0.000 0.951 75 T HN 0.751 nan 8.240 nan 0.000 0.460 76 S N 3.954 119.682 115.700 0.047 0.000 2.429 76 S HA 0.529 5.001 4.470 0.004 0.000 0.302 76 S C -2.505 172.217 174.600 0.203 0.000 1.115 76 S CA -1.633 56.593 58.200 0.043 0.000 1.095 76 S CB 0.161 63.335 63.200 -0.043 0.000 0.987 76 S HN 0.586 nan 8.310 nan 0.000 0.474 77 P HA 0.208 nan 4.420 nan 0.000 0.269 77 P C -2.624 174.642 177.300 -0.055 0.000 1.215 77 P CA -1.051 62.059 63.100 0.017 0.000 0.780 77 P CB -0.216 31.479 31.700 -0.008 0.000 0.898 78 P HA -0.036 nan 4.420 nan 0.000 0.264 78 P C -0.007 177.323 177.300 0.051 0.000 1.193 78 P CA 0.771 63.794 63.100 -0.128 0.000 0.763 78 P CB -0.049 31.534 31.700 -0.195 0.000 0.810 79 Q N -1.075 118.773 119.800 0.080 0.000 2.362 79 Q HA -0.287 4.056 4.340 0.004 0.000 0.220 79 Q C -0.259 175.844 176.000 0.172 0.000 0.713 79 Q CA 0.759 56.612 55.803 0.084 0.000 1.345 79 Q CB -2.312 26.492 28.738 0.111 0.000 1.570 79 Q HN 0.529 nan 8.270 nan 0.000 0.701 80 Y N 0.409 120.783 120.300 0.124 0.000 2.402 80 Y HA 0.218 4.771 4.550 0.004 0.000 0.333 80 Y C -0.145 175.960 175.900 0.342 0.000 1.076 80 Y CA -0.497 57.756 58.100 0.255 0.000 1.299 80 Y CB 0.456 39.053 38.460 0.227 0.000 1.197 80 Y HN 0.019 nan 8.280 nan 0.000 0.517 81 W N 7.256 128.389 121.300 -0.278 0.000 2.238 81 W HA 0.287 4.949 4.660 0.004 0.000 0.321 81 W C 0.042 176.564 176.519 0.006 0.000 1.293 81 W CA 0.414 57.670 57.345 -0.147 0.000 1.204 81 W CB 0.297 29.677 29.460 -0.134 0.000 1.167 81 W HN 0.609 nan 8.180 nan 0.000 0.553 82 H N 0.271 119.413 119.070 0.120 0.000 2.932 82 H HA 0.649 5.207 4.556 0.004 0.000 0.307 82 H C -1.603 173.771 175.328 0.078 0.000 1.391 82 H CA -1.461 54.651 56.048 0.107 0.000 1.130 82 H CB 1.407 31.036 29.762 -0.221 0.000 1.836 82 H HN 0.558 nan 8.280 nan 0.000 0.522 83 R N 1.080 121.676 120.500 0.160 0.000 2.626 83 R HA 0.535 4.878 4.340 0.004 0.000 0.274 83 R C -1.060 175.361 176.300 0.201 0.000 1.031 83 R CA -0.746 55.462 56.100 0.180 0.000 0.898 83 R CB 2.123 32.559 30.300 0.227 0.000 1.222 83 R HN 0.722 nan 8.270 nan 0.000 0.455 84 I N -0.613 120.082 120.570 0.210 0.000 2.603 84 I HA 0.610 4.783 4.170 0.004 0.000 0.300 84 I C -0.993 175.213 176.117 0.148 0.000 1.017 84 I CA -0.722 60.678 61.300 0.166 0.000 1.098 84 I CB 2.355 40.426 38.000 0.118 0.000 1.279 84 I HN 0.580 nan 8.210 nan 0.000 0.437 85 E N 5.701 125.973 120.200 0.120 0.000 2.248 85 E HA 0.597 4.950 4.350 0.004 0.000 0.267 85 E C -1.425 175.200 176.600 0.042 0.000 0.877 85 E CA -0.822 55.646 56.400 0.113 0.000 0.759 85 E CB 2.960 32.773 29.700 0.188 0.000 1.182 85 E HN 0.547 nan 8.360 nan 0.000 0.418 86 L N 1.611 122.863 121.223 0.049 0.000 2.331 86 L HA 0.464 4.807 4.340 0.004 0.000 0.275 86 L C 0.426 177.333 176.870 0.061 0.000 1.022 86 L CA -0.973 53.892 54.840 0.042 0.000 0.812 86 L CB 1.524 43.641 42.059 0.096 0.000 1.257 86 L HN 0.511 nan 8.230 nan 0.000 0.435 87 S N -0.808 114.925 115.700 0.055 0.000 2.617 87 S HA 0.129 4.602 4.470 0.004 0.000 0.269 87 S C 0.530 175.170 174.600 0.067 0.000 1.292 87 S CA -0.746 57.486 58.200 0.054 0.000 1.010 87 S CB 1.229 64.455 63.200 0.043 0.000 0.944 87 S HN 0.619 nan 8.310 nan 0.000 0.536 88 D N 1.319 121.753 120.400 0.058 0.000 2.203 88 D HA -0.147 4.496 4.640 0.004 0.000 0.199 88 D C 1.087 177.425 176.300 0.063 0.000 0.997 88 D CA 1.747 55.782 54.000 0.059 0.000 0.863 88 D CB -0.270 40.557 40.800 0.045 0.000 0.928 88 D HN 0.885 nan 8.370 nan 0.000 0.458 89 D N -0.428 120.007 120.400 0.058 0.000 2.402 89 D HA 0.177 4.820 4.640 0.004 0.000 0.216 89 D C 0.367 176.710 176.300 0.072 0.000 1.128 89 D CA -0.286 53.746 54.000 0.054 0.000 0.833 89 D CB -0.315 40.506 40.800 0.035 0.000 0.971 89 D HN -0.024 nan 8.370 nan 0.000 0.503 90 A N 0.462 123.344 122.820 0.104 0.000 2.483 90 A HA 0.261 4.584 4.320 0.004 0.000 0.238 90 A C 0.130 177.843 177.584 0.215 0.000 1.070 90 A CA 0.052 52.182 52.037 0.155 0.000 0.770 90 A CB 0.312 19.415 19.000 0.171 0.000 1.008 90 A HN 0.315 nan 8.150 nan 0.000 0.497 91 Q N 1.075 121.024 119.800 0.250 0.000 2.334 91 Q HA 0.545 4.887 4.340 0.004 0.000 0.249 91 Q C -1.790 174.436 176.000 0.376 0.000 0.909 91 Q CA -0.417 55.513 55.803 0.211 0.000 0.823 91 Q CB 1.043 29.745 28.738 -0.060 0.000 1.353 91 Q HN 0.883 nan 8.270 nan 0.000 0.433 92 F N 1.611 121.737 119.950 0.292 0.000 2.692 92 F HA 0.730 5.260 4.527 0.003 0.000 0.320 92 F C -1.433 174.600 175.800 0.388 0.000 1.123 92 F CA -0.986 57.226 58.000 0.353 0.000 0.961 92 F CB 1.253 40.411 39.000 0.264 0.000 1.383 92 F HN 0.457 nan 8.300 nan 0.000 0.483 93 N N 0.586 119.379 118.700 0.156 0.000 2.610 93 N HA 0.562 5.305 4.740 0.004 0.000 0.264 93 N C -2.044 173.500 175.510 0.056 0.000 1.348 93 N CA -0.622 52.322 53.050 -0.177 0.000 0.819 93 N CB 2.585 40.782 38.487 -0.483 0.000 1.521 93 N HN 0.809 nan 8.380 nan 0.000 0.497 94 I N 0.994 121.547 120.570 -0.028 0.000 2.465 94 I HA 0.296 4.469 4.170 0.004 0.000 0.291 94 I C -0.893 175.036 176.117 -0.313 0.000 1.014 94 I CA -0.902 60.327 61.300 -0.118 0.000 1.093 94 I CB 1.783 39.684 38.000 -0.166 0.000 1.267 94 I HN 0.345 nan 8.210 nan 0.000 0.431 95 N N 6.247 124.777 118.700 -0.283 0.000 2.444 95 N HA 0.400 5.142 4.740 0.004 0.000 0.262 95 N C -1.111 174.265 175.510 -0.222 0.000 0.974 95 N CA -0.351 52.555 53.050 -0.240 0.000 0.933 95 N CB 1.163 39.549 38.487 -0.169 0.000 1.137 95 N HN 0.306 nan 8.380 nan 0.000 0.498 96 F N 1.485 121.461 119.950 0.043 0.000 2.404 96 F HA 0.331 4.860 4.527 0.004 0.000 0.358 96 F C 0.259 176.118 175.800 0.100 0.000 1.120 96 F CA -0.723 57.377 58.000 0.167 0.000 1.144 96 F CB 0.477 39.552 39.000 0.125 0.000 1.133 96 F HN 0.299 nan 8.300 nan 0.000 0.495 97 W N 2.349 123.879 121.300 0.384 0.000 2.449 97 W HA 0.650 5.312 4.660 0.004 0.000 0.331 97 W C 0.310 177.131 176.519 0.503 0.000 1.119 97 W CA -0.357 57.238 57.345 0.417 0.000 1.240 97 W CB 1.596 31.337 29.460 0.468 0.000 1.251 97 W HN 0.429 nan 8.180 nan 0.000 0.576 98 S N 0.503 116.490 115.700 0.478 0.000 2.661 98 S HA 0.452 4.924 4.470 0.004 0.000 0.268 98 S C -1.836 172.482 174.600 -0.471 0.000 1.162 98 S CA -0.550 57.580 58.200 -0.117 0.000 0.817 98 S CB 1.386 64.531 63.200 -0.091 0.000 1.141 98 S HN 0.469 nan 8.310 nan 0.000 0.477 99 D N 0.000 119.879 120.400 -0.868 0.000 6.856 99 D HA 0.000 4.643 4.640 0.004 0.000 0.175 99 D CA 0.000 53.610 54.000 -0.649 0.000 0.868 99 D CB 0.000 40.187 40.800 -1.021 0.000 0.688 99 D HN 0.000 nan 8.370 nan 0.000 0.683