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 3gj9_1_A DATA FIRST_RESID 10 DATA SEQUENCE TAVVQRVEIH KLRQGENLIL GFSIGGGIDQ DPSQNPFSED KTDKGIYVTR DATA SEQUENCE VSEGGPAEIA GLQIGDKIMQ VNGWDMTMVT HDQARKRLTK RSEEVVRLLV DATA SEQUENCE TRQSLQKA 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.714 174.700 0.023 0.000 1.109 10 T CA 0.000 62.112 62.100 0.020 0.000 1.349 10 T CB 0.000 68.879 68.868 0.019 0.000 0.612 11 A N 0.729 123.564 122.820 0.025 0.000 2.301 11 A HA 0.767 5.086 4.320 -0.003 0.000 0.312 11 A C 0.124 177.717 177.584 0.015 0.000 1.182 11 A CA -0.343 51.710 52.037 0.027 0.000 0.826 11 A CB 0.863 19.884 19.000 0.037 0.000 1.134 11 A HN 1.721 nan 8.150 nan 0.000 0.501 12 V N 3.059 122.980 119.914 0.011 0.000 2.713 12 V HA 0.644 4.762 4.120 -0.003 0.000 0.307 12 V C -0.337 175.754 176.094 -0.005 0.000 1.052 12 V CA -0.475 61.827 62.300 0.002 0.000 0.967 12 V CB 1.790 33.613 31.823 0.000 0.000 1.019 12 V HN 1.035 nan 8.190 nan 0.000 0.459 13 V N 6.726 126.635 119.914 -0.008 0.000 2.398 13 V HA 0.642 4.760 4.120 -0.003 0.000 0.286 13 V C -0.447 175.636 176.094 -0.018 0.000 1.026 13 V CA -0.009 62.282 62.300 -0.015 0.000 0.868 13 V CB 1.358 33.173 31.823 -0.014 0.000 0.982 13 V HN 1.051 nan 8.190 nan 0.000 0.443 14 Q N 5.847 125.632 119.800 -0.026 0.000 2.456 14 Q HA 0.564 4.903 4.340 -0.003 0.000 0.284 14 Q C -1.358 174.622 176.000 -0.033 0.000 1.061 14 Q CA -0.951 54.836 55.803 -0.027 0.000 0.799 14 Q CB 3.119 31.838 28.738 -0.030 0.000 1.445 14 Q HN 0.886 nan 8.270 nan 0.000 0.411 15 R N -0.480 120.003 120.500 -0.028 0.000 2.514 15 R HA 0.724 5.063 4.340 -0.003 0.000 0.301 15 R C -1.048 175.233 176.300 -0.031 0.000 0.962 15 R CA -0.668 55.415 56.100 -0.028 0.000 0.882 15 R CB 1.171 31.462 30.300 -0.015 0.000 1.143 15 R HN 0.235 nan 8.270 nan 0.000 0.452 16 V N 2.074 121.963 119.914 -0.042 0.000 2.495 16 V HA 0.329 4.448 4.120 -0.003 0.000 0.298 16 V C -0.308 175.775 176.094 -0.019 0.000 1.031 16 V CA -0.752 61.520 62.300 -0.047 0.000 0.871 16 V CB 1.621 33.387 31.823 -0.094 0.000 0.988 16 V HN 0.866 nan 8.190 nan 0.000 0.432 17 E N 4.418 124.624 120.200 0.009 0.000 2.129 17 E HA 0.585 4.933 4.350 -0.003 0.000 0.268 17 E C -1.380 175.283 176.600 0.105 0.000 0.900 17 E CA -0.515 55.924 56.400 0.064 0.000 0.755 17 E CB 1.263 31.019 29.700 0.094 0.000 1.117 17 E HN 0.658 nan 8.360 nan 0.000 0.410 18 I N 4.392 125.036 120.570 0.123 0.000 2.362 18 I HA 0.240 4.408 4.170 -0.003 0.000 0.289 18 I C -0.135 176.129 176.117 0.246 0.000 0.994 18 I CA -0.709 60.678 61.300 0.146 0.000 1.158 18 I CB 1.293 39.350 38.000 0.096 0.000 1.315 18 I HN 0.464 nan 8.210 nan 0.000 0.451 19 H N 6.234 125.316 119.070 0.020 0.000 2.668 19 H HA 0.258 4.812 4.556 -0.003 0.000 0.303 19 H C -0.299 175.045 175.328 0.027 0.000 1.074 19 H CA -0.846 55.214 56.048 0.020 0.000 1.406 19 H CB 1.028 30.798 29.762 0.013 0.000 1.442 19 H HN 0.439 nan 8.280 nan 0.000 0.482 20 K N 2.268 122.742 120.400 0.124 0.000 2.380 20 K HA 0.047 4.365 4.320 -0.003 0.000 0.267 20 K C -0.163 176.480 176.600 0.071 0.000 0.990 20 K CA -0.311 56.025 56.287 0.081 0.000 0.946 20 K CB 0.804 33.330 32.500 0.043 0.000 0.937 20 K HN 0.231 nan 8.250 nan 0.000 0.491 21 L N 3.588 124.842 121.223 0.052 0.000 2.265 21 L HA 0.213 4.551 4.340 -0.003 0.000 0.289 21 L C -0.450 176.435 176.870 0.024 0.000 1.033 21 L CA -0.239 54.624 54.840 0.039 0.000 0.814 21 L CB 0.883 42.962 42.059 0.033 0.000 1.203 21 L HN 0.577 nan 8.230 nan 0.000 0.423 22 R N 4.280 124.793 120.500 0.021 0.000 2.429 22 R HA 0.156 4.494 4.340 -0.003 0.000 0.302 22 R C -0.204 176.101 176.300 0.009 0.000 1.268 22 R CA -0.261 55.846 56.100 0.012 0.000 1.090 22 R CB 0.344 30.651 30.300 0.012 0.000 1.102 22 R HN 0.463 nan 8.270 nan 0.000 0.522 23 Q N 2.629 122.432 119.800 0.005 0.000 2.509 23 Q HA 0.152 4.490 4.340 -0.003 0.000 0.230 23 Q C 0.813 176.814 176.000 0.000 0.000 1.089 23 Q CA 0.393 56.198 55.803 0.003 0.000 0.901 23 Q CB 1.095 29.834 28.738 0.002 0.000 1.208 23 Q HN 0.874 nan 8.270 nan 0.000 0.529 24 G N 4.373 113.173 108.800 0.001 0.000 2.846 24 G HA2 -0.364 3.594 3.960 -0.003 0.000 0.317 24 G HA3 -0.364 3.594 3.960 -0.003 0.000 0.317 24 G C 0.358 175.256 174.900 -0.002 0.000 1.210 24 G CA 0.664 45.763 45.100 -0.001 0.000 0.972 24 G HN 0.636 nan 8.290 nan 0.000 0.567 25 E N 1.717 121.914 120.200 -0.005 0.000 2.583 25 E HA 0.206 4.554 4.350 -0.003 0.000 0.213 25 E C 0.224 176.819 176.600 -0.009 0.000 0.989 25 E CA -0.068 56.328 56.400 -0.007 0.000 0.991 25 E CB -0.066 29.630 29.700 -0.007 0.000 1.040 25 E HN 0.531 nan 8.360 nan 0.000 0.481 26 N N 1.214 119.909 118.700 -0.009 0.000 2.417 26 N HA 0.421 5.159 4.740 -0.003 0.000 0.300 26 N C -0.606 174.898 175.510 -0.010 0.000 1.102 26 N CA -0.490 52.552 53.050 -0.013 0.000 0.886 26 N CB 2.048 40.526 38.487 -0.014 0.000 1.203 26 N HN 0.040 nan 8.380 nan 0.000 0.496 27 L N 2.424 123.639 121.223 -0.015 0.000 2.316 27 L HA 0.538 4.876 4.340 -0.003 0.000 0.280 27 L C -0.260 176.602 176.870 -0.013 0.000 1.006 27 L CA -0.543 54.292 54.840 -0.008 0.000 0.836 27 L CB 1.036 43.089 42.059 -0.010 0.000 1.221 27 L HN 0.319 nan 8.230 nan 0.000 0.418 28 I N 3.616 124.185 120.570 -0.000 0.000 2.392 28 I HA 0.231 4.400 4.170 -0.003 0.000 0.295 28 I C 0.689 176.822 176.117 0.026 0.000 0.985 28 I CA -0.311 60.988 61.300 -0.002 0.000 1.221 28 I CB 2.138 40.140 38.000 0.003 0.000 1.366 28 I HN 0.631 nan 8.210 nan 0.000 0.467 29 L N 3.919 125.155 121.223 0.023 0.000 2.425 29 L HA 0.311 4.649 4.340 -0.003 0.000 0.215 29 L C 1.274 178.261 176.870 0.196 0.000 1.065 29 L CA 0.413 55.328 54.840 0.125 0.000 0.842 29 L CB 0.125 42.272 42.059 0.146 0.000 1.033 29 L HN 1.016 nan 8.230 nan 0.000 0.474 30 G N 1.071 109.933 108.800 0.104 0.000 2.204 30 G HA2 -0.283 3.676 3.960 -0.003 0.000 0.244 30 G HA3 -0.283 3.676 3.960 -0.003 0.000 0.244 30 G C -0.185 174.860 174.900 0.242 0.000 1.062 30 G CA 0.256 45.433 45.100 0.129 0.000 0.798 30 G HN 0.346 nan 8.290 nan 0.000 0.496 31 F N -1.829 118.118 119.950 -0.005 0.000 2.773 31 F HA 0.837 5.362 4.527 -0.004 0.000 0.314 31 F C -0.478 175.322 175.800 0.000 0.000 1.160 31 F CA -0.958 57.038 58.000 -0.006 0.000 0.920 31 F CB 0.780 39.771 39.000 -0.016 0.000 1.323 31 F HN 0.192 nan 8.300 nan 0.000 0.457 32 S N 1.474 117.238 115.700 0.108 0.000 2.566 32 S HA 0.855 5.323 4.470 -0.003 0.000 0.298 32 S C -0.767 173.913 174.600 0.133 0.000 1.083 32 S CA -0.679 57.517 58.200 -0.007 0.000 0.978 32 S CB 1.833 65.059 63.200 0.044 0.000 1.073 32 S HN 0.838 nan 8.310 nan 0.000 0.491 33 I N -1.268 119.348 120.570 0.077 0.000 2.892 33 I HA 1.039 5.207 4.170 -0.003 0.000 0.306 33 I C -0.092 176.185 176.117 0.268 0.000 1.078 33 I CA -0.969 60.432 61.300 0.169 0.000 1.032 33 I CB 2.080 40.127 38.000 0.079 0.000 1.229 33 I HN 0.704 nan 8.210 nan 0.000 0.435 34 G N 1.079 110.065 108.800 0.310 0.000 2.696 34 G HA2 0.766 4.724 3.960 -0.003 0.000 0.295 34 G HA3 0.766 4.724 3.960 -0.003 0.000 0.295 34 G C -0.606 174.505 174.900 0.352 0.000 1.398 34 G CA -0.509 44.797 45.100 0.343 0.000 0.920 34 G HN 1.482 nan 8.290 nan 0.000 0.492 35 G N -1.344 107.647 108.800 0.319 0.000 2.373 35 G HA2 0.630 4.588 3.960 -0.003 0.000 0.634 35 G HA3 0.630 4.588 3.960 -0.003 0.000 0.634 35 G C 0.231 175.296 174.900 0.276 0.000 1.267 35 G CA 0.773 46.045 45.100 0.287 0.000 1.008 35 G HN 2.904 nan 8.290 nan 0.000 0.497 36 G N -1.990 106.929 108.800 0.197 0.000 2.592 36 G HA2 0.386 4.344 3.960 -0.003 0.000 0.685 36 G HA3 0.386 4.344 3.960 -0.003 0.000 0.685 36 G C 0.903 175.872 174.900 0.114 0.000 1.278 36 G CA 0.273 45.464 45.100 0.152 0.000 0.822 36 G HN 2.272 nan 8.290 nan 0.000 0.652 37 I N -1.337 119.286 120.570 0.088 0.000 2.423 37 I HA -0.057 4.111 4.170 -0.003 0.000 0.254 37 I C 1.776 177.928 176.117 0.059 0.000 1.151 37 I CA 1.998 63.339 61.300 0.068 0.000 1.421 37 I CB -0.238 37.796 38.000 0.057 0.000 1.079 37 I HN 0.518 nan 8.210 nan 0.000 0.431 38 D N 0.601 121.039 120.400 0.063 0.000 2.323 38 D HA -0.000 4.638 4.640 -0.003 0.000 0.239 38 D C 0.381 176.703 176.300 0.036 0.000 1.129 38 D CA 0.172 54.200 54.000 0.047 0.000 0.865 38 D CB 0.017 40.848 40.800 0.051 0.000 0.913 38 D HN 0.492 nan 8.370 nan 0.000 0.517 39 Q N 0.343 120.170 119.800 0.045 0.000 2.433 39 Q HA 0.249 4.587 4.340 -0.003 0.000 0.279 39 Q C -1.237 174.780 176.000 0.028 0.000 1.105 39 Q CA -0.733 55.086 55.803 0.027 0.000 0.815 39 Q CB 1.763 30.521 28.738 0.034 0.000 1.403 39 Q HN -0.016 nan 8.270 nan 0.000 0.435 40 D N 2.764 123.171 120.400 0.012 0.000 2.359 40 D HA 0.090 4.728 4.640 -0.003 0.000 0.250 40 D C -1.234 175.074 176.300 0.013 0.000 1.264 40 D CA -1.459 52.546 54.000 0.009 0.000 0.911 40 D CB 0.834 41.632 40.800 -0.004 0.000 1.056 40 D HN 0.135 nan 8.370 nan 0.000 0.499 41 P HA -0.180 nan 4.420 nan 0.000 0.222 41 P C 1.058 178.354 177.300 -0.006 0.000 1.147 41 P CA 0.706 63.823 63.100 0.029 0.000 0.790 41 P CB 0.121 31.850 31.700 0.047 0.000 0.780 42 S N -0.333 115.359 115.700 -0.013 0.000 2.447 42 S HA -0.121 4.347 4.470 -0.003 0.000 0.233 42 S C 1.586 176.154 174.600 -0.053 0.000 1.006 42 S CA 0.514 58.696 58.200 -0.031 0.000 0.957 42 S CB -1.021 62.165 63.200 -0.023 0.000 0.773 42 S HN 0.276 nan 8.310 nan 0.000 0.507 43 Q N 1.504 121.275 119.800 -0.048 0.000 2.297 43 Q HA 0.296 4.634 4.340 -0.003 0.000 0.265 43 Q C -0.578 175.366 176.000 -0.094 0.000 0.904 43 Q CA -0.131 55.633 55.803 -0.065 0.000 0.969 43 Q CB -0.524 28.189 28.738 -0.043 0.000 1.115 43 Q HN 0.649 nan 8.270 nan 0.000 0.433 44 N N 1.084 119.704 118.700 -0.134 0.000 2.531 44 N HA 0.170 4.908 4.740 -0.003 0.000 0.268 44 N C -1.966 173.347 175.510 -0.329 0.000 1.023 44 N CA -1.825 51.095 53.050 -0.217 0.000 0.896 44 N CB 1.303 39.662 38.487 -0.214 0.000 1.233 44 N HN -0.097 nan 8.380 nan 0.000 0.512 45 P HA -0.031 nan 4.420 nan 0.000 0.229 45 P C 0.238 177.140 177.300 -0.664 0.000 1.160 45 P CA 0.717 63.449 63.100 -0.613 0.000 0.777 45 P CB 0.076 31.322 31.700 -0.758 0.000 0.814 46 F N 0.580 120.390 119.950 -0.234 0.000 2.754 46 F HA 0.095 4.622 4.527 -0.001 0.000 0.297 46 F C 1.473 177.135 175.800 -0.230 0.000 1.122 46 F CA -0.056 57.816 58.000 -0.213 0.000 1.400 46 F CB -0.711 38.172 39.000 -0.194 0.000 1.117 46 F HN -0.128 nan 8.300 nan 0.000 0.587 47 S N -0.026 115.531 115.700 -0.239 0.000 2.480 47 S HA 0.551 5.019 4.470 -0.003 0.000 0.286 47 S C 0.934 175.523 174.600 -0.019 0.000 1.180 47 S CA -0.003 58.148 58.200 -0.083 0.000 1.075 47 S CB 1.592 64.715 63.200 -0.128 0.000 0.996 47 S HN 0.285 nan 8.310 nan 0.000 0.487 48 E N 1.736 121.963 120.200 0.045 0.000 2.031 48 E HA -0.136 4.212 4.350 -0.003 0.000 0.193 48 E C 0.616 177.226 176.600 0.017 0.000 0.994 48 E CA 1.545 57.961 56.400 0.027 0.000 0.800 48 E CB -0.630 29.096 29.700 0.044 0.000 0.752 48 E HN 0.853 nan 8.360 nan 0.000 0.447 49 D N 0.156 120.579 120.400 0.038 0.000 2.317 49 D HA 0.076 4.714 4.640 -0.003 0.000 0.252 49 D C 0.159 176.472 176.300 0.021 0.000 1.174 49 D CA -0.270 53.750 54.000 0.033 0.000 0.866 49 D CB 1.083 41.914 40.800 0.052 0.000 1.127 49 D HN -0.031 nan 8.370 nan 0.000 0.467 50 K N 2.152 122.554 120.400 0.003 0.000 2.522 50 K HA 0.001 4.319 4.320 -0.003 0.000 0.194 50 K C 1.456 178.060 176.600 0.008 0.000 1.026 50 K CA 0.231 56.512 56.287 -0.011 0.000 1.119 50 K CB -0.047 32.439 32.500 -0.024 0.000 0.856 50 K HN 0.541 nan 8.250 nan 0.000 0.513 51 T N -2.945 111.624 114.554 0.026 0.000 3.015 51 T HA 0.003 4.352 4.350 -0.003 0.000 0.250 51 T C 0.609 175.344 174.700 0.058 0.000 1.057 51 T CA -0.327 61.794 62.100 0.034 0.000 1.066 51 T CB 0.067 68.954 68.868 0.031 0.000 0.959 51 T HN -0.084 nan 8.240 nan 0.000 0.488 52 D N 2.551 123.000 120.400 0.080 0.000 2.426 52 D HA 0.036 4.675 4.640 -0.003 0.000 0.261 52 D C 0.362 176.759 176.300 0.162 0.000 1.245 52 D CA 0.327 54.406 54.000 0.132 0.000 0.917 52 D CB 0.785 41.700 40.800 0.192 0.000 1.123 52 D HN 0.474 nan 8.370 nan 0.000 0.508 53 K N 2.608 123.092 120.400 0.141 0.000 2.440 53 K HA 0.269 4.587 4.320 -0.003 0.000 0.206 53 K C 1.139 177.840 176.600 0.169 0.000 1.025 53 K CA -0.615 55.759 56.287 0.145 0.000 1.135 53 K CB 0.920 33.478 32.500 0.097 0.000 0.856 53 K HN 0.351 nan 8.250 nan 0.000 0.502 54 G N 1.297 110.212 108.800 0.192 0.000 2.647 54 G HA2 0.126 4.084 3.960 -0.003 0.000 0.271 54 G HA3 0.126 4.084 3.960 -0.003 0.000 0.271 54 G C -0.046 174.932 174.900 0.129 0.000 1.300 54 G CA -0.515 44.644 45.100 0.097 0.000 0.997 54 G HN 0.050 nan 8.290 nan 0.000 0.533 55 I N -0.025 120.534 120.570 -0.019 0.000 2.385 55 I HA 0.363 4.531 4.170 -0.003 0.000 0.294 55 I C -0.829 175.213 176.117 -0.125 0.000 0.988 55 I CA -0.449 60.872 61.300 0.034 0.000 1.265 55 I CB 0.886 38.894 38.000 0.013 0.000 1.388 55 I HN 0.316 nan 8.210 nan 0.000 0.480 56 Y N 3.663 124.027 120.300 0.107 0.000 2.545 56 Y HA 0.407 4.956 4.550 -0.002 0.000 0.348 56 Y C 0.057 176.000 175.900 0.071 0.000 1.002 56 Y CA -0.936 57.213 58.100 0.083 0.000 1.039 56 Y CB 2.103 40.650 38.460 0.145 0.000 1.271 56 Y HN 0.150 nan 8.280 nan 0.000 0.467 57 V N 2.134 122.130 119.914 0.136 0.000 2.389 57 V HA 0.072 4.190 4.120 -0.003 0.000 0.264 57 V C 0.746 176.817 176.094 -0.038 0.000 1.049 57 V CA 0.416 62.768 62.300 0.087 0.000 0.932 57 V CB 0.563 32.354 31.823 -0.054 0.000 1.011 57 V HN 1.054 nan 8.190 nan 0.000 0.475 58 T N 2.389 116.995 114.554 0.086 0.000 3.044 58 T HA 0.298 4.646 4.350 -0.003 0.000 0.250 58 T C 0.688 175.428 174.700 0.068 0.000 1.081 58 T CA 0.051 62.199 62.100 0.080 0.000 1.040 58 T CB 0.313 69.309 68.868 0.214 0.000 0.962 58 T HN 0.523 nan 8.240 nan 0.000 0.506 59 R N -0.283 120.270 120.500 0.089 0.000 2.643 59 R HA 0.661 4.999 4.340 -0.003 0.000 0.269 59 R C -2.174 174.200 176.300 0.123 0.000 1.037 59 R CA -0.729 55.423 56.100 0.088 0.000 0.894 59 R CB 2.862 33.216 30.300 0.090 0.000 1.238 59 R HN 0.049 nan 8.270 nan 0.000 0.459 60 V N 1.905 121.869 119.914 0.083 0.000 2.509 60 V HA 0.226 4.344 4.120 -0.003 0.000 0.289 60 V C -0.362 175.771 176.094 0.066 0.000 1.026 60 V CA -0.831 61.523 62.300 0.090 0.000 0.872 60 V CB 1.785 33.622 31.823 0.024 0.000 1.017 60 V HN 0.819 nan 8.190 nan 0.000 0.436 61 S N 3.421 119.168 115.700 0.079 0.000 2.549 61 S HA 0.143 4.611 4.470 -0.003 0.000 0.286 61 S C 0.270 174.893 174.600 0.037 0.000 1.314 61 S CA -0.155 58.077 58.200 0.052 0.000 1.062 61 S CB 0.547 63.778 63.200 0.051 0.000 0.865 61 S HN 0.675 nan 8.310 nan 0.000 0.498 62 E N 1.195 121.410 120.200 0.026 0.000 2.376 62 E HA 0.223 4.571 4.350 -0.003 0.000 0.266 62 E C 1.216 177.826 176.600 0.016 0.000 1.009 62 E CA 0.753 57.164 56.400 0.018 0.000 0.902 62 E CB 0.648 30.357 29.700 0.015 0.000 0.972 62 E HN 0.992 nan 8.360 nan 0.000 0.439 63 G N 3.089 111.895 108.800 0.011 0.000 2.168 63 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.257 63 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.257 63 G C 0.617 175.525 174.900 0.013 0.000 0.997 63 G CA 0.394 45.499 45.100 0.008 0.000 0.708 63 G HN 0.720 nan 8.290 nan 0.000 0.520 64 G N -0.822 107.992 108.800 0.022 0.000 2.522 64 G HA2 0.652 4.610 3.960 -0.003 0.000 0.304 64 G HA3 0.652 4.610 3.960 -0.003 0.000 0.304 64 G C -0.700 174.219 174.900 0.032 0.000 1.210 64 G CA -0.512 44.608 45.100 0.034 0.000 0.960 64 G HN 0.064 nan 8.290 nan 0.000 0.497 65 P HA -0.095 nan 4.420 nan 0.000 0.214 65 P C 2.196 179.515 177.300 0.033 0.000 1.163 65 P CA 2.262 65.387 63.100 0.041 0.000 0.883 65 P CB 0.164 31.907 31.700 0.072 0.000 0.788 66 A N -0.111 122.749 122.820 0.067 0.000 1.883 66 A HA -0.269 4.049 4.320 -0.003 0.000 0.217 66 A C 2.348 179.909 177.584 -0.038 0.000 1.186 66 A CA 1.822 53.862 52.037 0.005 0.000 0.624 66 A CB -1.389 17.640 19.000 0.048 0.000 0.822 66 A HN 0.167 nan 8.150 nan 0.000 0.444 67 E N -0.264 119.933 120.200 -0.006 0.000 2.077 67 E HA -0.173 4.175 4.350 -0.003 0.000 0.193 67 E C 1.891 178.474 176.600 -0.029 0.000 0.989 67 E CA 1.375 57.763 56.400 -0.020 0.000 0.800 67 E CB -0.203 29.496 29.700 -0.002 0.000 0.746 67 E HN 0.695 nan 8.360 nan 0.000 0.452 68 I N 0.644 121.200 120.570 -0.023 0.000 2.493 68 I HA -0.198 3.970 4.170 -0.003 0.000 0.254 68 I C 2.380 178.469 176.117 -0.046 0.000 1.160 68 I CA 0.829 62.109 61.300 -0.033 0.000 1.445 68 I CB -0.186 37.795 38.000 -0.032 0.000 1.086 68 I HN 0.093 nan 8.210 nan 0.000 0.433 69 A N 0.077 122.868 122.820 -0.049 0.000 2.119 69 A HA 0.255 4.573 4.320 -0.003 0.000 0.216 69 A C 1.964 179.510 177.584 -0.062 0.000 1.152 69 A CA 1.148 53.151 52.037 -0.057 0.000 0.708 69 A CB -0.339 18.633 19.000 -0.047 0.000 0.805 69 A HN 0.537 nan 8.150 nan 0.000 0.460 70 G N -1.891 106.868 108.800 -0.067 0.000 2.255 70 G HA2 -0.140 3.818 3.960 -0.003 0.000 0.196 70 G HA3 -0.140 3.818 3.960 -0.003 0.000 0.196 70 G C 0.166 175.009 174.900 -0.096 0.000 0.998 70 G CA -0.038 45.020 45.100 -0.069 0.000 0.656 70 G HN 0.357 nan 8.290 nan 0.000 0.490 71 L N 1.246 122.386 121.223 -0.137 0.000 2.525 71 L HA 0.269 4.607 4.340 -0.003 0.000 0.278 71 L C 0.443 177.224 176.870 -0.148 0.000 1.218 71 L CA 0.967 55.686 54.840 -0.201 0.000 0.878 71 L CB 0.661 42.514 42.059 -0.345 0.000 1.127 71 L HN 0.407 nan 8.230 nan 0.000 0.492 72 Q N 3.679 123.392 119.800 -0.145 0.000 2.375 72 Q HA 0.467 4.806 4.340 -0.003 0.000 0.271 72 Q C -0.654 175.259 176.000 -0.145 0.000 1.074 72 Q CA -0.905 54.831 55.803 -0.111 0.000 0.808 72 Q CB 2.908 31.597 28.738 -0.080 0.000 1.327 72 Q HN 0.527 nan 8.270 nan 0.000 0.441 73 I N 1.009 121.491 120.570 -0.146 0.000 2.815 73 I HA -0.037 4.131 4.170 -0.003 0.000 0.291 73 I C 1.299 177.168 176.117 -0.414 0.000 1.209 73 I CA 1.374 62.517 61.300 -0.260 0.000 1.431 73 I CB 0.100 37.975 38.000 -0.209 0.000 1.351 73 I HN 1.067 nan 8.210 nan 0.000 0.585 74 G N 3.656 112.005 108.800 -0.752 0.000 2.199 74 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.254 74 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.254 74 G C -0.000 174.872 174.900 -0.046 0.000 0.982 74 G CA -0.301 44.389 45.100 -0.682 0.000 0.632 74 G HN 0.625 nan 8.290 nan 0.000 0.529 75 D N 0.727 121.072 120.400 -0.091 0.000 2.414 75 D HA 0.402 5.040 4.640 -0.003 0.000 0.242 75 D C 0.518 176.763 176.300 -0.091 0.000 1.129 75 D CA 0.389 54.353 54.000 -0.059 0.000 0.885 75 D CB 1.018 41.743 40.800 -0.125 0.000 1.198 75 D HN 0.418 nan 8.370 nan 0.000 0.437 76 K N 2.668 122.945 120.400 -0.204 0.000 2.240 76 K HA 0.323 4.641 4.320 -0.003 0.000 0.271 76 K C -0.398 176.031 176.600 -0.285 0.000 1.018 76 K CA -0.593 55.386 56.287 -0.514 0.000 0.874 76 K CB 0.549 32.649 32.500 -0.666 0.000 1.098 76 K HN 0.385 nan 8.250 nan 0.000 0.458 77 I N 6.885 127.313 120.570 -0.237 0.000 2.347 77 I HA -0.041 4.127 4.170 -0.003 0.000 0.294 77 I C 1.257 177.315 176.117 -0.099 0.000 1.090 77 I CA -0.537 60.689 61.300 -0.123 0.000 1.314 77 I CB 0.768 38.737 38.000 -0.052 0.000 1.423 77 I HN 0.660 nan 8.210 nan 0.000 0.503 78 M N 4.542 124.096 119.600 -0.076 0.000 2.134 78 M HA -0.023 4.455 4.480 -0.003 0.000 0.262 78 M C 0.736 177.031 176.300 -0.008 0.000 1.076 78 M CA 1.486 56.758 55.300 -0.046 0.000 1.143 78 M CB -0.856 31.721 32.600 -0.038 0.000 1.346 78 M HN 0.658 nan 8.290 nan 0.000 0.421 79 Q N -0.725 119.079 119.800 0.005 0.000 2.435 79 Q HA 0.669 5.007 4.340 -0.003 0.000 0.282 79 Q C -1.713 174.322 176.000 0.058 0.000 1.020 79 Q CA -0.811 55.020 55.803 0.046 0.000 0.820 79 Q CB 2.486 31.251 28.738 0.045 0.000 1.436 79 Q HN -0.025 nan 8.270 nan 0.000 0.395 80 V N 2.580 122.559 119.914 0.109 0.000 2.443 80 V HA 0.321 4.439 4.120 -0.003 0.000 0.293 80 V C -0.608 175.595 176.094 0.181 0.000 1.021 80 V CA -0.890 61.475 62.300 0.109 0.000 0.848 80 V CB 1.229 33.099 31.823 0.079 0.000 0.998 80 V HN 0.941 nan 8.190 nan 0.000 0.424 81 N N 4.339 123.121 118.700 0.137 0.000 2.705 81 N HA -0.229 4.509 4.740 -0.003 0.000 0.255 81 N C 1.225 176.866 175.510 0.218 0.000 1.008 81 N CA 1.740 54.888 53.050 0.164 0.000 0.742 81 N CB -0.980 37.613 38.487 0.177 0.000 0.906 81 N HN 1.484 nan 8.380 nan 0.000 0.541 82 G N -2.426 106.443 108.800 0.115 0.000 2.417 82 G HA2 -0.348 3.610 3.960 -0.003 0.000 0.233 82 G HA3 -0.348 3.610 3.960 -0.003 0.000 0.233 82 G C 0.089 174.978 174.900 -0.019 0.000 1.103 82 G CA 0.253 45.358 45.100 0.008 0.000 0.647 82 G HN 0.330 nan 8.290 nan 0.000 0.512 83 W N 2.920 124.215 121.300 -0.009 0.000 2.190 83 W HA 0.520 5.178 4.660 -0.003 0.000 0.330 83 W C 0.674 177.187 176.519 -0.010 0.000 1.299 83 W CA -0.059 57.282 57.345 -0.008 0.000 1.215 83 W CB 0.421 29.877 29.460 -0.007 0.000 1.147 83 W HN 0.229 nan 8.180 nan 0.000 0.563 84 D N 3.393 123.909 120.400 0.193 0.000 2.345 84 D HA 0.030 4.669 4.640 -0.003 0.000 0.247 84 D C 0.264 176.637 176.300 0.122 0.000 1.108 84 D CA 0.126 54.194 54.000 0.113 0.000 0.894 84 D CB 1.027 41.866 40.800 0.065 0.000 1.203 84 D HN 0.279 nan 8.370 nan 0.000 0.430 85 M N 2.632 122.273 119.600 0.069 0.000 2.347 85 M HA -0.003 4.475 4.480 -0.003 0.000 0.324 85 M C 1.549 177.862 176.300 0.022 0.000 1.028 85 M CA 0.057 55.384 55.300 0.045 0.000 0.988 85 M CB 0.016 32.632 32.600 0.026 0.000 1.528 85 M HN 0.518 nan 8.290 nan 0.000 0.550 86 T N -2.025 112.543 114.554 0.023 0.000 2.978 86 T HA 0.080 4.428 4.350 -0.003 0.000 0.262 86 T C 1.283 176.003 174.700 0.034 0.000 1.063 86 T CA 0.631 62.740 62.100 0.016 0.000 1.140 86 T CB 0.171 69.046 68.868 0.011 0.000 0.886 86 T HN 0.150 nan 8.240 nan 0.000 0.470 87 M N 2.862 122.488 119.600 0.042 0.000 2.771 87 M HA 0.409 4.887 4.480 -0.003 0.000 0.341 87 M C -0.095 176.237 176.300 0.053 0.000 1.226 87 M CA -0.627 54.701 55.300 0.047 0.000 0.955 87 M CB 0.266 32.891 32.600 0.042 0.000 1.318 87 M HN 0.290 nan 8.290 nan 0.000 0.514 88 V N -1.816 118.130 119.914 0.054 0.000 3.093 88 V HA 0.853 4.971 4.120 -0.003 0.000 0.320 88 V C 0.513 176.640 176.094 0.055 0.000 1.093 88 V CA -0.716 61.615 62.300 0.052 0.000 1.016 88 V CB 1.209 33.059 31.823 0.045 0.000 1.096 88 V HN 0.456 nan 8.190 nan 0.000 0.452 89 T N -1.855 112.730 114.554 0.052 0.000 2.847 89 T HA 0.305 4.653 4.350 -0.003 0.000 0.279 89 T C 0.934 175.683 174.700 0.083 0.000 0.984 89 T CA 0.808 62.952 62.100 0.073 0.000 0.988 89 T CB 0.707 69.613 68.868 0.064 0.000 1.040 89 T HN 0.924 nan 8.240 nan 0.000 0.528 90 H N 0.339 119.423 119.070 0.023 0.000 2.290 90 H HA -0.086 4.468 4.556 -0.002 0.000 0.298 90 H C 1.639 176.967 175.328 0.001 0.000 1.087 90 H CA 2.600 58.660 56.048 0.020 0.000 1.291 90 H CB -0.404 29.371 29.762 0.021 0.000 1.369 90 H HN 0.739 nan 8.280 nan 0.000 0.492 91 D N -0.128 120.319 120.400 0.079 0.000 2.149 91 D HA -0.148 4.490 4.640 -0.003 0.000 0.198 91 D C 2.221 178.485 176.300 -0.060 0.000 0.990 91 D CA 1.089 55.090 54.000 0.001 0.000 0.839 91 D CB -0.195 40.622 40.800 0.029 0.000 0.948 91 D HN 0.581 nan 8.370 nan 0.000 0.460 92 Q N 0.019 119.793 119.800 -0.043 0.000 2.020 92 Q HA -0.094 4.244 4.340 -0.003 0.000 0.202 92 Q C 2.261 178.199 176.000 -0.103 0.000 0.982 92 Q CA 1.457 57.221 55.803 -0.065 0.000 0.838 92 Q CB -0.177 28.547 28.738 -0.024 0.000 0.899 92 Q HN 0.245 nan 8.270 nan 0.000 0.423 93 A N 1.282 124.042 122.820 -0.100 0.000 1.940 93 A HA -0.201 4.117 4.320 -0.003 0.000 0.219 93 A C 2.092 179.583 177.584 -0.155 0.000 1.176 93 A CA 1.191 53.160 52.037 -0.113 0.000 0.631 93 A CB -0.472 18.462 19.000 -0.110 0.000 0.814 93 A HN 0.127 nan 8.150 nan 0.000 0.446 94 R N 0.177 120.555 120.500 -0.203 0.000 2.075 94 R HA -0.085 4.253 4.340 -0.003 0.000 0.232 94 R C 1.843 178.052 176.300 -0.151 0.000 1.126 94 R CA 1.837 57.819 56.100 -0.197 0.000 0.963 94 R CB -0.305 29.880 30.300 -0.192 0.000 0.858 94 R HN 0.591 nan 8.270 nan 0.000 0.435 95 K N -0.231 120.083 120.400 -0.144 0.000 2.155 95 K HA -0.035 4.283 4.320 -0.003 0.000 0.203 95 K C 2.075 178.559 176.600 -0.193 0.000 1.052 95 K CA 0.970 57.167 56.287 -0.151 0.000 0.948 95 K CB 0.012 32.424 32.500 -0.147 0.000 0.728 95 K HN 0.143 nan 8.250 nan 0.000 0.448 96 R N 0.418 120.787 120.500 -0.217 0.000 2.276 96 R HA 0.036 4.375 4.340 -0.003 0.000 0.203 96 R C 1.568 177.772 176.300 -0.160 0.000 1.017 96 R CA 0.572 56.510 56.100 -0.270 0.000 1.010 96 R CB 0.044 30.175 30.300 -0.282 0.000 0.900 96 R HN 0.160 nan 8.270 nan 0.000 0.469 97 L N -0.447 120.707 121.223 -0.115 0.000 2.638 97 L HA 0.082 4.421 4.340 -0.003 0.000 0.232 97 L C 1.188 178.013 176.870 -0.074 0.000 1.099 97 L CA 0.480 55.284 54.840 -0.060 0.000 0.883 97 L CB 0.634 42.666 42.059 -0.046 0.000 1.136 97 L HN 0.107 nan 8.230 nan 0.000 0.492 98 T N -4.210 110.283 114.554 -0.102 0.000 3.215 98 T HA 0.188 4.536 4.350 -0.003 0.000 0.271 98 T C 0.463 175.113 174.700 -0.083 0.000 1.012 98 T CA -0.467 61.580 62.100 -0.089 0.000 0.899 98 T CB -0.164 68.646 68.868 -0.096 0.000 1.089 98 T HN -0.055 nan 8.240 nan 0.000 0.552 99 K N 2.077 122.421 120.400 -0.093 0.000 2.382 99 K HA 0.208 4.526 4.320 -0.003 0.000 0.286 99 K C 1.432 177.998 176.600 -0.056 0.000 1.062 99 K CA -0.355 55.879 56.287 -0.088 0.000 1.000 99 K CB 0.630 33.064 32.500 -0.111 0.000 0.954 99 K HN 0.214 nan 8.250 nan 0.000 0.470 100 R N 1.796 122.267 120.500 -0.048 0.000 2.200 100 R HA -0.148 4.190 4.340 -0.003 0.000 0.234 100 R C 1.507 177.792 176.300 -0.026 0.000 1.127 100 R CA 1.911 57.992 56.100 -0.033 0.000 0.989 100 R CB 0.072 30.354 30.300 -0.030 0.000 0.869 100 R HN 0.643 nan 8.270 nan 0.000 0.459 101 S N -0.585 115.099 115.700 -0.026 0.000 2.603 101 S HA 0.009 4.477 4.470 -0.003 0.000 0.220 101 S C -0.118 174.473 174.600 -0.015 0.000 0.967 101 S CA 0.002 58.192 58.200 -0.017 0.000 0.920 101 S CB 0.121 63.315 63.200 -0.011 0.000 0.773 101 S HN 0.307 nan 8.310 nan 0.000 0.529 102 E N 1.152 121.340 120.200 -0.020 0.000 2.155 102 E HA 0.235 4.584 4.350 -0.003 0.000 0.264 102 E C -0.009 176.576 176.600 -0.025 0.000 0.886 102 E CA -0.373 56.015 56.400 -0.020 0.000 0.752 102 E CB 1.402 31.094 29.700 -0.013 0.000 1.133 102 E HN 0.321 nan 8.360 nan 0.000 0.414 103 E N 2.540 122.717 120.200 -0.039 0.000 2.427 103 E HA -0.006 4.342 4.350 -0.003 0.000 0.196 103 E C -0.190 176.372 176.600 -0.063 0.000 1.028 103 E CA 0.487 56.860 56.400 -0.045 0.000 0.864 103 E CB 0.599 30.264 29.700 -0.059 0.000 0.813 103 E HN 0.212 nan 8.360 nan 0.000 0.514 104 V N 0.904 120.772 119.914 -0.076 0.000 2.876 104 V HA 0.276 4.394 4.120 -0.003 0.000 0.312 104 V C -0.599 175.489 176.094 -0.010 0.000 1.085 104 V CA -0.926 61.328 62.300 -0.077 0.000 0.945 104 V CB 2.176 33.872 31.823 -0.211 0.000 1.017 104 V HN 0.057 nan 8.190 nan 0.000 0.428 105 V N 1.882 121.815 119.914 0.031 0.000 2.487 105 V HA 0.672 4.790 4.120 -0.003 0.000 0.298 105 V C -0.452 175.670 176.094 0.047 0.000 1.028 105 V CA -0.888 61.440 62.300 0.047 0.000 0.860 105 V CB 1.570 33.439 31.823 0.076 0.000 0.991 105 V HN 0.815 nan 8.190 nan 0.000 0.427 106 R N 4.030 124.555 120.500 0.042 0.000 2.239 106 R HA 0.600 4.938 4.340 -0.003 0.000 0.332 106 R C -1.344 174.973 176.300 0.027 0.000 0.988 106 R CA -0.696 55.424 56.100 0.033 0.000 0.859 106 R CB 1.368 31.686 30.300 0.030 0.000 1.148 106 R HN 0.565 nan 8.270 nan 0.000 0.482 107 L N 3.604 124.830 121.223 0.006 0.000 2.334 107 L HA 0.420 4.758 4.340 -0.003 0.000 0.277 107 L C -0.196 176.660 176.870 -0.024 0.000 1.075 107 L CA -0.335 54.496 54.840 -0.014 0.000 0.804 107 L CB 1.193 43.216 42.059 -0.059 0.000 1.174 107 L HN 0.482 nan 8.230 nan 0.000 0.438 108 L N 4.479 125.689 121.223 -0.022 0.000 2.319 108 L HA 0.730 5.068 4.340 -0.003 0.000 0.281 108 L C -0.608 176.233 176.870 -0.047 0.000 1.005 108 L CA -0.543 54.281 54.840 -0.027 0.000 0.828 108 L CB 1.455 43.506 42.059 -0.014 0.000 1.227 108 L HN 0.534 nan 8.230 nan 0.000 0.415 109 V N 0.856 120.735 119.914 -0.059 0.000 3.141 109 V HA 0.856 4.974 4.120 -0.003 0.000 0.312 109 V C -0.455 175.602 176.094 -0.061 0.000 1.157 109 V CA -0.392 61.861 62.300 -0.078 0.000 1.041 109 V CB 2.137 33.898 31.823 -0.103 0.000 1.071 109 V HN 0.739 nan 8.190 nan 0.000 0.441 110 T N 0.075 114.590 114.554 -0.066 0.000 2.893 110 T HA 0.879 5.227 4.350 -0.003 0.000 0.293 110 T C -0.713 173.975 174.700 -0.020 0.000 1.027 110 T CA -0.874 61.205 62.100 -0.036 0.000 0.988 110 T CB 1.935 70.787 68.868 -0.026 0.000 1.043 110 T HN 1.415 nan 8.240 nan 0.000 0.461 111 R N -0.726 119.776 120.500 0.003 0.000 2.668 111 R HA 0.739 5.077 4.340 -0.003 0.000 0.272 111 R C -0.440 175.883 176.300 0.038 0.000 1.019 111 R CA -1.131 54.984 56.100 0.025 0.000 0.894 111 R CB 0.644 30.944 30.300 -0.000 0.000 1.228 111 R HN 0.799 nan 8.270 nan 0.000 0.460 112 Q N 1.413 121.251 119.800 0.063 0.000 2.292 112 Q HA 0.047 4.386 4.340 -0.003 0.000 0.290 112 Q C 1.110 177.131 176.000 0.035 0.000 1.161 112 Q CA 0.655 56.492 55.803 0.056 0.000 0.974 112 Q CB -0.161 28.619 28.738 0.071 0.000 1.136 112 Q HN 0.889 nan 8.270 nan 0.000 0.398 113 S N 0.530 116.246 115.700 0.026 0.000 2.488 113 S HA 0.104 4.572 4.470 -0.003 0.000 0.246 113 S C 1.951 176.561 174.600 0.016 0.000 0.992 113 S CA 1.546 59.756 58.200 0.016 0.000 0.963 113 S CB -1.566 61.642 63.200 0.013 0.000 0.754 113 S HN 2.496 nan 8.310 nan 0.000 0.519 114 L N -1.046 120.190 121.223 0.021 0.000 7.381 114 L HA -0.328 4.010 4.340 -0.003 0.000 0.062 114 L C 1.309 178.187 176.870 0.014 0.000 1.359 114 L CA 1.772 56.623 54.840 0.019 0.000 1.578 114 L CB -2.454 39.616 42.059 0.017 0.000 2.791 114 L HN 0.543 nan 8.230 nan 0.000 1.130 115 Q N -2.189 117.618 119.800 0.011 0.000 2.397 115 Q HA -0.265 4.073 4.340 -0.003 0.000 0.253 115 Q C 0.809 176.814 176.000 0.009 0.000 1.026 115 Q CA 2.457 58.266 55.803 0.009 0.000 1.066 115 Q CB -2.376 26.366 28.738 0.006 0.000 1.553 115 Q HN 2.385 nan 8.270 nan 0.000 0.538 116 K N -0.587 119.820 120.400 0.012 0.000 2.724 116 K HA 0.696 5.014 4.320 -0.003 0.000 0.198 116 K C 0.247 176.854 176.600 0.011 0.000 1.099 116 K CA 0.526 56.820 56.287 0.012 0.000 1.025 116 K CB 0.577 33.086 32.500 0.015 0.000 1.509 116 K HN 0.418 nan 8.250 nan 0.000 0.564 117 A N 0.000 122.826 122.820 0.009 0.000 2.254 117 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 117 A CA 0.000 52.042 52.037 0.008 0.000 0.836 117 A CB 0.000 19.004 19.000 0.007 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486