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 3oar_1_O DATA FIRST_RESID 1 DATA SEQUENCE SLSTEATAKI VSEFGRDAND TGSTEVQVAL LTAQINHLQG HFAEHKKDHH DATA SEQUENCE SRRGLLRMVS QRRKLLDYLK RKDVARYTQL IERLGLRR 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.602 174.600 0.003 0.000 1.055 1 S CA 0.000 58.200 58.200 0.001 0.000 1.107 1 S CB 0.000 63.203 63.200 0.005 0.000 0.593 2 L N 3.492 124.706 121.223 -0.014 0.000 2.404 2 L HA 0.623 4.963 4.340 0.000 0.000 0.272 2 L C -0.025 176.820 176.870 -0.042 0.000 0.980 2 L CA -0.298 54.518 54.840 -0.040 0.000 0.836 2 L CB 1.460 43.502 42.059 -0.029 0.000 1.238 2 L HN 0.451 nan 8.230 nan 0.000 0.408 3 S N 1.635 117.299 115.700 -0.060 0.000 2.550 3 S HA -0.004 4.466 4.470 0.000 0.000 0.285 3 S C 1.159 175.740 174.600 -0.031 0.000 1.326 3 S CA 0.320 58.493 58.200 -0.045 0.000 1.037 3 S CB 0.219 63.386 63.200 -0.054 0.000 0.838 3 S HN 0.726 nan 8.310 nan 0.000 0.519 4 T N 1.664 116.205 114.554 -0.021 0.000 2.708 4 T HA -0.118 4.232 4.350 0.000 0.000 0.266 4 T C 1.691 176.383 174.700 -0.012 0.000 1.037 4 T CA 1.674 63.766 62.100 -0.014 0.000 1.146 4 T CB -0.486 68.376 68.868 -0.009 0.000 0.865 4 T HN 0.747 nan 8.240 nan 0.000 0.435 5 E N 0.994 121.185 120.200 -0.014 0.000 2.097 5 E HA -0.182 4.168 4.350 0.000 0.000 0.196 5 E C 2.554 179.148 176.600 -0.011 0.000 1.000 5 E CA 1.167 57.561 56.400 -0.011 0.000 0.804 5 E CB -0.250 29.442 29.700 -0.014 0.000 0.740 5 E HN 0.507 nan 8.360 nan 0.000 0.454 6 A N 1.202 124.008 122.820 -0.023 0.000 1.845 6 A HA -0.220 4.100 4.320 0.000 0.000 0.215 6 A C 2.524 180.102 177.584 -0.009 0.000 1.195 6 A CA 2.603 54.626 52.037 -0.024 0.000 0.616 6 A CB -1.297 17.671 19.000 -0.054 0.000 0.832 6 A HN 0.438 nan 8.150 nan 0.000 0.443 7 T N -1.849 112.698 114.554 -0.011 0.000 2.746 7 T HA -0.008 4.342 4.350 0.000 0.000 0.267 7 T C 1.963 176.670 174.700 0.012 0.000 1.039 7 T CA 2.115 64.214 62.100 -0.001 0.000 1.142 7 T CB -0.790 68.076 68.868 -0.004 0.000 0.866 7 T HN 0.715 nan 8.240 nan 0.000 0.444 8 A N 2.422 125.247 122.820 0.008 0.000 1.884 8 A HA -0.179 4.141 4.320 0.000 0.000 0.219 8 A C 2.384 179.982 177.584 0.022 0.000 1.197 8 A CA 2.421 54.465 52.037 0.013 0.000 0.637 8 A CB -1.019 17.985 19.000 0.007 0.000 0.827 8 A HN 0.688 nan 8.150 nan 0.000 0.450 9 K N -0.345 120.068 120.400 0.022 0.000 1.977 9 K HA -0.158 4.162 4.320 0.000 0.000 0.218 9 K C 1.885 178.521 176.600 0.060 0.000 1.051 9 K CA 2.033 58.339 56.287 0.033 0.000 0.953 9 K CB -0.462 32.055 32.500 0.029 0.000 0.727 9 K HN 0.472 nan 8.250 nan 0.000 0.445 10 I N 1.392 122.006 120.570 0.074 0.000 2.381 10 I HA -0.302 3.869 4.170 0.000 0.000 0.255 10 I C 2.311 178.507 176.117 0.132 0.000 1.140 10 I CA 0.882 62.260 61.300 0.129 0.000 1.404 10 I CB -0.322 37.723 38.000 0.074 0.000 1.075 10 I HN 0.113 nan 8.210 nan 0.000 0.433 11 V N 1.226 121.185 119.914 0.076 0.000 2.219 11 V HA -0.359 3.761 4.120 0.000 0.000 0.248 11 V C 2.644 178.786 176.094 0.081 0.000 1.053 11 V CA 2.645 64.985 62.300 0.066 0.000 1.009 11 V CB -0.876 30.971 31.823 0.040 0.000 0.636 11 V HN 0.639 nan 8.190 nan 0.000 0.445 12 S N -0.940 114.797 115.700 0.062 0.000 2.371 12 S HA -0.187 4.283 4.470 0.000 0.000 0.224 12 S C 1.737 176.364 174.600 0.045 0.000 1.029 12 S CA 1.214 59.441 58.200 0.046 0.000 0.978 12 S CB -0.422 62.794 63.200 0.026 0.000 0.833 12 S HN 0.528 nan 8.310 nan 0.000 0.466 13 E N 1.655 121.893 120.200 0.063 0.000 2.028 13 E HA -0.105 4.245 4.350 0.000 0.000 0.217 13 E C 1.388 177.965 176.600 -0.039 0.000 1.039 13 E CA 1.792 58.202 56.400 0.016 0.000 0.882 13 E CB -0.772 28.998 29.700 0.117 0.000 0.794 13 E HN 0.645 nan 8.360 nan 0.000 0.488 14 F N 0.512 120.462 119.950 0.000 0.000 2.816 14 F HA 0.193 4.720 4.527 0.000 0.000 0.302 14 F C 1.225 177.028 175.800 0.005 0.000 1.178 14 F CA 0.423 58.425 58.000 0.002 0.000 1.421 14 F CB -0.432 38.569 39.000 0.003 0.000 1.114 14 F HN -0.035 nan 8.300 nan 0.000 0.573 15 G N 1.325 110.208 108.800 0.140 0.000 2.239 15 G HA2 -0.119 3.841 3.960 0.000 0.000 0.278 15 G HA3 -0.119 3.841 3.960 0.000 0.000 0.278 15 G C 1.331 176.268 174.900 0.062 0.000 1.071 15 G CA -0.255 44.898 45.100 0.087 0.000 1.198 15 G HN 0.101 nan 8.290 nan 0.000 0.410 16 R N 1.602 122.144 120.500 0.071 0.000 2.162 16 R HA -0.143 4.197 4.340 0.000 0.000 0.245 16 R C 0.519 176.838 176.300 0.033 0.000 1.129 16 R CA 2.116 58.249 56.100 0.054 0.000 0.940 16 R CB -0.039 30.294 30.300 0.056 0.000 0.875 16 R HN 0.654 nan 8.270 nan 0.000 0.437 17 D N -2.464 117.954 120.400 0.030 0.000 2.707 17 D HA 0.284 4.924 4.640 0.000 0.000 0.223 17 D C -0.894 175.417 176.300 0.018 0.000 1.208 17 D CA -0.335 53.677 54.000 0.020 0.000 1.081 17 D CB -0.075 40.737 40.800 0.019 0.000 1.216 17 D HN 0.102 nan 8.370 nan 0.000 0.633 18 A N 0.761 123.589 122.820 0.014 0.000 2.666 18 A HA 0.344 4.664 4.320 0.000 0.000 0.301 18 A C 0.147 177.740 177.584 0.016 0.000 1.470 18 A CA 0.251 52.296 52.037 0.012 0.000 1.159 18 A CB -1.415 17.590 19.000 0.009 0.000 1.116 18 A HN 0.629 nan 8.150 nan 0.000 0.548 19 N N 1.496 120.208 118.700 0.020 0.000 2.482 19 N HA -0.172 4.568 4.740 0.000 0.000 0.288 19 N C -1.048 174.476 175.510 0.023 0.000 1.319 19 N CA 1.375 54.438 53.050 0.022 0.000 0.671 19 N CB -0.787 37.710 38.487 0.017 0.000 0.911 19 N HN 0.931 nan 8.380 nan 0.000 0.531 20 D N -0.355 120.063 120.400 0.029 0.000 2.970 20 D HA 0.369 5.010 4.640 0.000 0.000 0.230 20 D C 0.831 177.151 176.300 0.034 0.000 1.276 20 D CA -0.246 53.772 54.000 0.029 0.000 0.910 20 D CB 1.115 41.933 40.800 0.030 0.000 1.590 20 D HN 0.203 nan 8.370 nan 0.000 0.551 21 T N -0.874 113.697 114.554 0.028 0.000 3.081 21 T HA 0.174 4.524 4.350 0.000 0.000 0.255 21 T C 1.723 176.440 174.700 0.028 0.000 1.113 21 T CA 0.575 62.692 62.100 0.027 0.000 1.082 21 T CB 0.101 68.981 68.868 0.019 0.000 0.939 21 T HN 0.495 nan 8.240 nan 0.000 0.506 22 G N 1.302 110.120 108.800 0.030 0.000 2.551 22 G HA2 0.107 4.067 3.960 0.000 0.000 0.216 22 G HA3 0.107 4.067 3.960 0.000 0.000 0.216 22 G C 0.687 175.615 174.900 0.046 0.000 1.137 22 G CA 0.164 45.283 45.100 0.032 0.000 0.798 22 G HN 0.609 nan 8.290 nan 0.000 0.536 23 S N 0.380 116.111 115.700 0.053 0.000 2.599 23 S HA 0.040 4.510 4.470 0.000 0.000 0.303 23 S C 1.861 176.506 174.600 0.075 0.000 1.267 23 S CA 0.783 59.024 58.200 0.068 0.000 1.055 23 S CB 0.525 63.768 63.200 0.071 0.000 0.790 23 S HN 0.272 nan 8.310 nan 0.000 0.500 24 T N 5.195 119.808 114.554 0.098 0.000 2.595 24 T HA -0.138 4.212 4.350 0.000 0.000 0.264 24 T C 1.610 176.356 174.700 0.078 0.000 1.058 24 T CA 1.843 64.009 62.100 0.110 0.000 1.166 24 T CB -0.639 68.329 68.868 0.168 0.000 0.863 24 T HN 0.828 nan 8.240 nan 0.000 0.415 25 E N 0.474 120.727 120.200 0.088 0.000 2.169 25 E HA -0.174 4.176 4.350 0.000 0.000 0.202 25 E C 2.295 178.912 176.600 0.027 0.000 1.016 25 E CA 1.272 57.724 56.400 0.086 0.000 0.817 25 E CB -0.500 29.301 29.700 0.168 0.000 0.736 25 E HN 0.240 nan 8.360 nan 0.000 0.462 26 V N 1.329 121.282 119.914 0.064 0.000 2.282 26 V HA -0.331 3.789 4.120 0.000 0.000 0.249 26 V C 2.339 178.406 176.094 -0.045 0.000 1.057 26 V CA 2.131 64.450 62.300 0.032 0.000 1.032 26 V CB -0.547 31.311 31.823 0.059 0.000 0.645 26 V HN 0.312 nan 8.190 nan 0.000 0.447 27 Q N -0.757 119.032 119.800 -0.017 0.000 2.079 27 Q HA -0.143 4.197 4.340 0.000 0.000 0.200 27 Q C 2.346 178.314 176.000 -0.054 0.000 0.974 27 Q CA 1.745 57.534 55.803 -0.023 0.000 0.840 27 Q CB -0.315 28.428 28.738 0.008 0.000 0.898 27 Q HN 0.573 nan 8.270 nan 0.000 0.430 28 V N 1.272 121.148 119.914 -0.065 0.000 2.237 28 V HA -0.292 3.828 4.120 0.000 0.000 0.245 28 V C 2.383 178.377 176.094 -0.166 0.000 1.046 28 V CA 1.940 64.191 62.300 -0.082 0.000 1.007 28 V CB -1.179 30.607 31.823 -0.062 0.000 0.638 28 V HN 0.401 nan 8.190 nan 0.000 0.445 29 A N -0.389 122.233 122.820 -0.330 0.000 1.917 29 A HA -0.227 4.093 4.320 0.000 0.000 0.219 29 A C 2.271 179.692 177.584 -0.272 0.000 1.182 29 A CA 2.118 53.854 52.037 -0.501 0.000 0.633 29 A CB -0.668 17.601 19.000 -1.219 0.000 0.819 29 A HN 0.492 nan 8.150 nan 0.000 0.448 30 L N -0.804 120.305 121.223 -0.189 0.000 1.989 30 L HA -0.240 4.100 4.340 0.000 0.000 0.211 30 L C 2.707 179.542 176.870 -0.059 0.000 1.071 30 L CA 1.706 56.491 54.840 -0.092 0.000 0.749 30 L CB -0.584 41.443 42.059 -0.054 0.000 0.890 30 L HN 0.446 nan 8.230 nan 0.000 0.431 31 L N -1.192 120.000 121.223 -0.052 0.000 1.994 31 L HA -0.224 4.116 4.340 0.000 0.000 0.208 31 L C 2.568 179.427 176.870 -0.018 0.000 1.071 31 L CA 1.699 56.527 54.840 -0.021 0.000 0.745 31 L CB -1.200 40.851 42.059 -0.013 0.000 0.892 31 L HN 0.301 nan 8.230 nan 0.000 0.431 32 T N 0.439 114.964 114.554 -0.048 0.000 2.531 32 T HA -0.386 3.964 4.350 0.000 0.000 0.261 32 T C 1.961 176.655 174.700 -0.011 0.000 1.141 32 T CA 2.113 64.189 62.100 -0.041 0.000 1.176 32 T CB -0.641 68.170 68.868 -0.095 0.000 0.863 32 T HN 0.507 nan 8.240 nan 0.000 0.424 33 A N 1.303 124.105 122.820 -0.030 0.000 1.894 33 A HA -0.295 4.025 4.320 0.000 0.000 0.220 33 A C 2.312 179.930 177.584 0.056 0.000 1.237 33 A CA 2.285 54.326 52.037 0.006 0.000 0.660 33 A CB -0.931 18.061 19.000 -0.015 0.000 0.835 33 A HN 0.467 nan 8.150 nan 0.000 0.461 34 Q N -0.579 119.251 119.800 0.050 0.000 2.167 34 Q HA -0.075 4.265 4.340 0.000 0.000 0.202 34 Q C 2.101 178.168 176.000 0.113 0.000 0.970 34 Q CA 1.225 57.086 55.803 0.097 0.000 0.855 34 Q CB -0.310 28.466 28.738 0.064 0.000 0.911 34 Q HN 0.817 nan 8.270 nan 0.000 0.438 35 I N 0.578 121.197 120.570 0.082 0.000 2.252 35 I HA -0.289 3.881 4.170 0.000 0.000 0.245 35 I C 1.470 177.649 176.117 0.103 0.000 1.102 35 I CA 1.068 62.423 61.300 0.092 0.000 1.385 35 I CB -0.315 37.722 38.000 0.061 0.000 1.064 35 I HN 0.195 nan 8.210 nan 0.000 0.414 36 N N 0.113 118.868 118.700 0.092 0.000 2.109 36 N HA -0.214 4.526 4.740 0.000 0.000 0.188 36 N C 1.883 177.462 175.510 0.115 0.000 1.034 36 N CA 1.172 54.277 53.050 0.092 0.000 0.846 36 N CB -0.482 38.051 38.487 0.076 0.000 1.010 36 N HN 0.321 nan 8.380 nan 0.000 0.425 37 H N 0.414 119.506 119.070 0.037 0.000 2.321 37 H HA -0.065 4.491 4.556 0.000 0.000 0.295 37 H C 1.626 176.978 175.328 0.041 0.000 1.102 37 H CA 1.310 57.376 56.048 0.029 0.000 1.266 37 H CB -0.483 29.285 29.762 0.010 0.000 1.363 37 H HN 0.092 nan 8.280 nan 0.000 0.492 38 L N 0.755 121.933 121.223 -0.076 0.000 2.456 38 L HA -0.039 4.301 4.340 0.000 0.000 0.224 38 L C 2.269 179.163 176.870 0.039 0.000 1.148 38 L CA 1.424 56.191 54.840 -0.122 0.000 0.825 38 L CB -0.943 41.151 42.059 0.059 0.000 0.937 38 L HN 0.449 nan 8.230 nan 0.000 0.450 39 Q N -1.004 118.848 119.800 0.087 0.000 2.083 39 Q HA -0.066 4.274 4.340 0.000 0.000 0.198 39 Q C 2.159 178.199 176.000 0.066 0.000 0.969 39 Q CA 1.633 57.524 55.803 0.147 0.000 0.838 39 Q CB -0.409 28.391 28.738 0.103 0.000 0.900 39 Q HN 0.448 nan 8.270 nan 0.000 0.436 40 G N -0.570 108.222 108.800 -0.013 0.000 2.469 40 G HA2 -0.372 3.588 3.960 0.000 0.000 0.219 40 G HA3 -0.372 3.588 3.960 0.000 0.000 0.219 40 G C 1.162 176.010 174.900 -0.088 0.000 1.150 40 G CA 1.274 46.346 45.100 -0.048 0.000 0.763 40 G HN 0.557 nan 8.290 nan 0.000 0.561 41 H N 0.452 119.375 119.070 -0.244 0.000 2.253 41 H HA -0.059 4.497 4.556 0.000 0.000 0.296 41 H C 1.901 177.084 175.328 -0.241 0.000 1.074 41 H CA 1.758 57.629 56.048 -0.295 0.000 1.263 41 H CB -0.537 28.887 29.762 -0.563 0.000 1.363 41 H HN 0.361 nan 8.280 nan 0.000 0.489 42 F N -0.059 119.882 119.950 -0.016 0.000 2.805 42 F HA 0.141 4.668 4.527 0.000 0.000 0.301 42 F C 2.334 178.068 175.800 -0.110 0.000 1.196 42 F CA 0.208 58.166 58.000 -0.069 0.000 1.439 42 F CB -0.168 38.855 39.000 0.038 0.000 1.117 42 F HN 0.326 nan 8.300 nan 0.000 0.581 43 A N -0.169 122.635 122.820 -0.027 0.000 1.874 43 A HA -0.091 4.229 4.320 0.000 0.000 0.214 43 A C 1.275 178.754 177.584 -0.175 0.000 1.189 43 A CA 0.658 52.654 52.037 -0.068 0.000 0.615 43 A CB -0.367 18.593 19.000 -0.066 0.000 0.830 43 A HN 0.375 nan 8.150 nan 0.000 0.443 44 E N -0.999 118.977 120.200 -0.372 0.000 2.359 44 E HA 0.323 4.673 4.350 0.000 0.000 0.255 44 E C -0.492 175.669 176.600 -0.731 0.000 1.191 44 E CA -0.334 55.709 56.400 -0.595 0.000 0.952 44 E CB 0.177 29.375 29.700 -0.836 0.000 1.152 44 E HN 0.622 nan 8.360 nan 0.000 0.496 45 H N -0.200 118.772 119.070 -0.163 0.000 2.111 45 H HA -0.184 4.372 4.556 0.000 0.000 0.315 45 H C -0.141 175.123 175.328 -0.108 0.000 0.885 45 H CA 1.058 57.011 56.048 -0.159 0.000 1.042 45 H CB -1.353 28.278 29.762 -0.219 0.000 1.589 45 H HN 0.455 nan 8.280 nan 0.000 0.316 46 K N 1.160 121.566 120.400 0.011 0.000 2.418 46 K HA -0.013 4.307 4.320 0.000 0.000 0.195 46 K C 1.102 177.693 176.600 -0.015 0.000 1.035 46 K CA 0.879 57.201 56.287 0.058 0.000 1.003 46 K CB 0.202 32.717 32.500 0.026 0.000 0.793 46 K HN 0.299 nan 8.250 nan 0.000 0.494 47 K N 1.048 121.394 120.400 -0.090 0.000 2.487 47 K HA -0.037 4.283 4.320 0.000 0.000 0.192 47 K C 0.233 176.565 176.600 -0.447 0.000 1.027 47 K CA 0.434 56.522 56.287 -0.333 0.000 1.054 47 K CB -0.043 32.361 32.500 -0.160 0.000 0.824 47 K HN -0.004 nan 8.250 nan 0.000 0.510 48 D N 0.797 121.137 120.400 -0.101 0.000 2.801 48 D HA -0.034 4.606 4.640 0.000 0.000 0.232 48 D C 0.543 176.955 176.300 0.186 0.000 1.128 48 D CA 0.092 54.152 54.000 0.100 0.000 1.003 48 D CB -0.153 40.820 40.800 0.289 0.000 1.110 48 D HN 0.187 nan 8.370 nan 0.000 0.477 49 H N 0.393 119.588 119.070 0.208 0.000 2.352 49 H HA -0.143 4.413 4.556 0.000 0.000 0.299 49 H C 1.303 176.702 175.328 0.118 0.000 1.097 49 H CA 1.335 57.451 56.048 0.113 0.000 1.311 49 H CB -0.226 29.578 29.762 0.070 0.000 1.377 49 H HN 0.527 nan 8.280 nan 0.000 0.504 50 H N 0.458 119.645 119.070 0.196 0.000 2.290 50 H HA -0.091 4.465 4.556 0.000 0.000 0.298 50 H C 2.502 177.919 175.328 0.147 0.000 1.087 50 H CA 2.005 58.135 56.048 0.138 0.000 1.291 50 H CB -0.118 29.707 29.762 0.104 0.000 1.369 50 H HN 0.201 nan 8.280 nan 0.000 0.492 51 S N 0.035 115.949 115.700 0.357 0.000 2.402 51 S HA -0.133 4.337 4.470 0.000 0.000 0.229 51 S C 2.037 176.875 174.600 0.397 0.000 1.021 51 S CA 0.959 59.372 58.200 0.356 0.000 0.974 51 S CB -0.073 63.358 63.200 0.384 0.000 0.800 51 S HN 0.348 nan 8.310 nan 0.000 0.484 52 R N 1.483 122.138 120.500 0.258 0.000 2.096 52 R HA -0.021 4.319 4.340 0.000 0.000 0.235 52 R C 2.519 178.752 176.300 -0.111 0.000 1.127 52 R CA 1.165 57.090 56.100 -0.292 0.000 0.968 52 R CB -0.158 29.833 30.300 -0.514 0.000 0.861 52 R HN 0.295 nan 8.270 nan 0.000 0.440 53 R N -0.374 120.117 120.500 -0.015 0.000 2.096 53 R HA -0.104 4.236 4.340 0.000 0.000 0.235 53 R C 2.140 178.447 176.300 0.011 0.000 1.127 53 R CA 1.686 57.775 56.100 -0.020 0.000 0.968 53 R CB -0.539 29.744 30.300 -0.028 0.000 0.861 53 R HN 0.392 nan 8.270 nan 0.000 0.440 54 G N 1.234 110.070 108.800 0.061 0.000 2.442 54 G HA2 -0.277 3.683 3.960 0.000 0.000 0.219 54 G HA3 -0.277 3.683 3.960 0.000 0.000 0.219 54 G C 1.278 176.222 174.900 0.074 0.000 1.141 54 G CA 0.758 45.902 45.100 0.073 0.000 0.763 54 G HN 0.321 nan 8.290 nan 0.000 0.554 55 L N 0.641 121.919 121.223 0.092 0.000 1.976 55 L HA 0.056 4.396 4.340 0.000 0.000 0.209 55 L C 2.750 179.632 176.870 0.019 0.000 1.071 55 L CA 1.558 56.448 54.840 0.082 0.000 0.746 55 L CB -0.654 41.442 42.059 0.061 0.000 0.890 55 L HN 0.226 nan 8.230 nan 0.000 0.432 56 L N -0.458 120.749 121.223 -0.027 0.000 2.129 56 L HA -0.238 4.102 4.340 0.000 0.000 0.212 56 L C 2.778 179.644 176.870 -0.006 0.000 1.087 56 L CA 1.748 56.572 54.840 -0.026 0.000 0.757 56 L CB -0.827 41.206 42.059 -0.045 0.000 0.896 56 L HN 0.364 nan 8.230 nan 0.000 0.434 57 R N 0.447 120.947 120.500 0.001 0.000 2.120 57 R HA -0.144 4.196 4.340 0.000 0.000 0.234 57 R C 2.262 178.569 176.300 0.012 0.000 1.123 57 R CA 1.294 57.397 56.100 0.006 0.000 0.975 57 R CB -0.076 30.230 30.300 0.010 0.000 0.866 57 R HN 0.358 nan 8.270 nan 0.000 0.446 58 M N -0.304 119.309 119.600 0.022 0.000 2.123 58 M HA -0.112 4.368 4.480 0.000 0.000 0.263 58 M C 2.224 178.536 176.300 0.020 0.000 1.069 58 M CA 1.220 56.535 55.300 0.024 0.000 1.133 58 M CB -0.197 32.426 32.600 0.039 0.000 1.356 58 M HN -0.026 nan 8.290 nan 0.000 0.415 59 V N 0.576 120.502 119.914 0.019 0.000 2.250 59 V HA -0.296 3.824 4.120 0.000 0.000 0.250 59 V C 2.449 178.553 176.094 0.016 0.000 1.060 59 V CA 2.396 64.706 62.300 0.016 0.000 1.030 59 V CB -1.203 30.625 31.823 0.009 0.000 0.643 59 V HN 0.450 nan 8.190 nan 0.000 0.445 60 S N -0.928 114.779 115.700 0.011 0.000 2.359 60 S HA -0.258 4.212 4.470 0.000 0.000 0.224 60 S C 1.991 176.600 174.600 0.015 0.000 1.035 60 S CA 1.354 59.560 58.200 0.010 0.000 1.018 60 S CB -0.420 62.782 63.200 0.003 0.000 0.876 60 S HN 0.566 nan 8.310 nan 0.000 0.448 61 Q N 1.120 120.928 119.800 0.013 0.000 2.062 61 Q HA -0.177 4.163 4.340 0.000 0.000 0.209 61 Q C 2.366 178.381 176.000 0.025 0.000 0.996 61 Q CA 1.564 57.376 55.803 0.014 0.000 0.859 61 Q CB -0.485 28.259 28.738 0.011 0.000 0.920 61 Q HN 0.528 nan 8.270 nan 0.000 0.415 62 R N 0.289 120.804 120.500 0.025 0.000 2.103 62 R HA -0.174 4.166 4.340 0.000 0.000 0.242 62 R C 2.334 178.667 176.300 0.055 0.000 1.142 62 R CA 1.781 57.900 56.100 0.032 0.000 0.960 62 R CB -0.028 30.285 30.300 0.022 0.000 0.858 62 R HN 0.071 nan 8.270 nan 0.000 0.439 63 R N 0.324 120.854 120.500 0.051 0.000 2.052 63 R HA -0.014 4.326 4.340 0.000 0.000 0.226 63 R C 2.092 178.434 176.300 0.070 0.000 1.145 63 R CA 1.635 57.775 56.100 0.066 0.000 0.952 63 R CB 0.020 30.348 30.300 0.047 0.000 0.847 63 R HN 0.095 nan 8.270 nan 0.000 0.431 64 K N 0.260 120.691 120.400 0.050 0.000 2.228 64 K HA -0.206 4.114 4.320 0.000 0.000 0.205 64 K C 1.990 178.643 176.600 0.088 0.000 1.045 64 K CA 1.372 57.689 56.287 0.050 0.000 0.931 64 K CB -0.172 32.342 32.500 0.022 0.000 0.727 64 K HN 0.213 nan 8.250 nan 0.000 0.458 65 L N 0.550 121.830 121.223 0.096 0.000 2.007 65 L HA -0.158 4.182 4.340 0.000 0.000 0.205 65 L C 2.325 179.317 176.870 0.204 0.000 1.073 65 L CA 0.912 55.840 54.840 0.147 0.000 0.744 65 L CB -0.384 41.736 42.059 0.102 0.000 0.898 65 L HN 0.138 nan 8.230 nan 0.000 0.435 66 L N -0.263 121.068 121.223 0.179 0.000 1.963 66 L HA -0.325 4.015 4.340 0.000 0.000 0.220 66 L C 2.345 179.299 176.870 0.139 0.000 1.076 66 L CA 1.679 56.677 54.840 0.264 0.000 0.772 66 L CB -0.963 41.310 42.059 0.358 0.000 0.892 66 L HN 0.333 nan 8.230 nan 0.000 0.435 67 D N -0.954 119.487 120.400 0.068 0.000 2.191 67 D HA -0.292 4.348 4.640 0.000 0.000 0.190 67 D C 1.778 178.079 176.300 0.002 0.000 1.007 67 D CA 1.820 55.805 54.000 -0.026 0.000 0.865 67 D CB -0.462 40.347 40.800 0.016 0.000 0.929 67 D HN 0.404 nan 8.370 nan 0.000 0.447 68 Y N 1.209 121.495 120.300 -0.024 0.000 2.109 68 Y HA -0.114 4.436 4.550 0.000 0.000 0.285 68 Y C 2.061 177.958 175.900 -0.004 0.000 1.131 68 Y CA 1.109 59.200 58.100 -0.014 0.000 1.121 68 Y CB -0.621 37.842 38.460 0.005 0.000 0.987 68 Y HN -0.015 nan 8.280 nan 0.000 0.495 69 L N 1.440 122.578 121.223 -0.141 0.000 2.447 69 L HA -0.199 4.141 4.340 0.000 0.000 0.225 69 L C 1.915 178.718 176.870 -0.113 0.000 1.148 69 L CA 2.071 56.802 54.840 -0.182 0.000 0.808 69 L CB -0.857 41.254 42.059 0.086 0.000 0.928 69 L HN 0.468 nan 8.230 nan 0.000 0.448 70 K N -0.404 119.884 120.400 -0.186 0.000 2.314 70 K HA -0.034 4.286 4.320 0.000 0.000 0.198 70 K C 1.966 178.413 176.600 -0.255 0.000 1.045 70 K CA 0.193 56.259 56.287 -0.368 0.000 0.988 70 K CB 0.262 32.209 32.500 -0.922 0.000 0.783 70 K HN 0.326 nan 8.250 nan 0.000 0.484 71 R N -0.130 120.236 120.500 -0.222 0.000 2.105 71 R HA 0.096 4.436 4.340 0.000 0.000 0.214 71 R C 2.010 178.213 176.300 -0.162 0.000 1.091 71 R CA 0.281 56.284 56.100 -0.161 0.000 1.007 71 R CB 0.058 30.292 30.300 -0.110 0.000 0.912 71 R HN -0.089 nan 8.270 nan 0.000 0.450 72 K N 0.644 120.886 120.400 -0.263 0.000 2.152 72 K HA -0.092 4.228 4.320 0.000 0.000 0.206 72 K C -0.094 176.428 176.600 -0.130 0.000 1.048 72 K CA 1.100 57.248 56.287 -0.232 0.000 0.933 72 K CB -0.067 32.190 32.500 -0.406 0.000 0.721 72 K HN 0.070 nan 8.250 nan 0.000 0.447 73 D N -1.072 119.263 120.400 -0.108 0.000 2.300 73 D HA 0.039 4.679 4.640 0.000 0.000 0.218 73 D C 0.764 177.061 176.300 -0.005 0.000 1.326 73 D CA -0.128 53.845 54.000 -0.045 0.000 0.942 73 D CB 0.718 41.499 40.800 -0.031 0.000 1.495 73 D HN -0.295 nan 8.370 nan 0.000 0.545 74 V N 2.957 122.870 119.914 -0.001 0.000 2.252 74 V HA -0.245 3.875 4.120 0.000 0.000 0.249 74 V C 2.711 178.859 176.094 0.091 0.000 1.056 74 V CA 2.446 64.769 62.300 0.039 0.000 1.022 74 V CB -1.003 30.831 31.823 0.019 0.000 0.641 74 V HN 0.664 nan 8.190 nan 0.000 0.445 75 A N -0.112 122.740 122.820 0.053 0.000 1.917 75 A HA -0.299 4.021 4.320 0.000 0.000 0.219 75 A C 2.393 180.010 177.584 0.055 0.000 1.182 75 A CA 2.392 54.458 52.037 0.048 0.000 0.633 75 A CB -0.577 18.438 19.000 0.026 0.000 0.819 75 A HN 0.544 nan 8.150 nan 0.000 0.448 76 R N -2.656 117.879 120.500 0.059 0.000 2.115 76 R HA -0.058 4.282 4.340 0.000 0.000 0.226 76 R C 2.115 178.463 176.300 0.081 0.000 1.100 76 R CA 1.326 57.461 56.100 0.058 0.000 0.980 76 R CB -0.416 29.913 30.300 0.048 0.000 0.875 76 R HN 0.730 nan 8.270 nan 0.000 0.445 77 Y N 1.638 121.937 120.300 -0.002 0.000 2.089 77 Y HA -0.274 4.276 4.550 0.000 0.000 0.282 77 Y C 2.575 178.485 175.900 0.018 0.000 1.139 77 Y CA 2.189 60.292 58.100 0.004 0.000 1.123 77 Y CB -0.710 37.743 38.460 -0.013 0.000 0.980 77 Y HN 0.108 nan 8.280 nan 0.000 0.493 78 T N -1.523 113.079 114.554 0.080 0.000 2.822 78 T HA -0.264 4.086 4.350 0.000 0.000 0.270 78 T C 1.651 176.309 174.700 -0.071 0.000 1.064 78 T CA 1.875 63.967 62.100 -0.012 0.000 1.131 78 T CB -0.457 68.459 68.868 0.079 0.000 0.858 78 T HN 0.574 nan 8.240 nan 0.000 0.483 79 Q N -0.368 119.410 119.800 -0.036 0.000 2.389 79 Q HA 0.267 4.607 4.340 0.000 0.000 0.204 79 Q C 2.183 178.172 176.000 -0.020 0.000 0.944 79 Q CA 0.332 56.121 55.803 -0.022 0.000 0.908 79 Q CB -0.038 28.701 28.738 0.001 0.000 1.002 79 Q HN 0.539 nan 8.270 nan 0.000 0.493 80 L N 0.681 121.865 121.223 -0.065 0.000 2.071 80 L HA -0.085 4.255 4.340 0.000 0.000 0.201 80 L C 2.324 179.155 176.870 -0.065 0.000 1.076 80 L CA 0.855 55.684 54.840 -0.018 0.000 0.755 80 L CB -0.219 41.804 42.059 -0.060 0.000 0.915 80 L HN 0.251 nan 8.230 nan 0.000 0.445 81 I N -2.466 117.961 120.570 -0.239 0.000 2.286 81 I HA -0.286 3.884 4.170 0.000 0.000 0.248 81 I C 2.279 178.347 176.117 -0.082 0.000 1.115 81 I CA 1.581 62.768 61.300 -0.187 0.000 1.392 81 I CB -0.793 37.035 38.000 -0.288 0.000 1.065 81 I HN 0.385 nan 8.210 nan 0.000 0.418 82 E N 2.011 122.166 120.200 -0.076 0.000 2.086 82 E HA -0.300 4.050 4.350 0.000 0.000 0.200 82 E C 2.241 178.842 176.600 0.002 0.000 1.012 82 E CA 1.569 57.951 56.400 -0.030 0.000 0.812 82 E CB -0.109 29.575 29.700 -0.027 0.000 0.743 82 E HN 0.507 nan 8.360 nan 0.000 0.453 83 R N -0.253 120.267 120.500 0.032 0.000 2.391 83 R HA 0.140 4.480 4.340 0.000 0.000 0.249 83 R C 1.009 177.406 176.300 0.160 0.000 0.957 83 R CA -0.031 56.118 56.100 0.082 0.000 1.093 83 R CB 0.222 30.564 30.300 0.069 0.000 1.156 83 R HN 0.267 nan 8.270 nan 0.000 0.526 84 L N -1.975 119.299 121.223 0.084 0.000 3.327 84 L HA 0.286 4.626 4.340 0.000 0.000 0.299 84 L C 0.826 177.710 176.870 0.024 0.000 1.201 84 L CA 0.331 55.209 54.840 0.063 0.000 1.059 84 L CB 1.192 43.258 42.059 0.012 0.000 1.488 84 L HN 0.394 nan 8.230 nan 0.000 0.609 85 G N 1.535 110.343 108.800 0.013 0.000 2.179 85 G HA2 -0.282 3.678 3.960 0.000 0.000 0.257 85 G HA3 -0.282 3.678 3.960 0.000 0.000 0.257 85 G C 0.304 175.204 174.900 0.001 0.000 1.010 85 G CA 0.716 45.821 45.100 0.008 0.000 0.736 85 G HN 0.242 nan 8.290 nan 0.000 0.513 86 L N -2.137 119.077 121.223 -0.015 0.000 2.744 86 L HA 0.754 5.094 4.340 0.000 0.000 0.218 86 L C 1.416 178.282 176.870 -0.006 0.000 1.190 86 L CA -1.149 53.683 54.840 -0.013 0.000 0.869 86 L CB 0.184 42.225 42.059 -0.030 0.000 1.652 86 L HN 0.162 nan 8.230 nan 0.000 0.519 87 R N 1.000 121.509 120.500 0.015 0.000 2.127 87 R HA -0.129 4.211 4.340 0.000 0.000 0.352 87 R C -0.920 175.399 176.300 0.031 0.000 1.151 87 R CA 0.107 56.231 56.100 0.041 0.000 0.994 87 R CB -0.756 29.577 30.300 0.056 0.000 2.901 87 R HN 0.439 nan 8.270 nan 0.000 0.493 88 R N 0.000 120.519 120.500 0.031 0.000 2.786 88 R HA 0.000 4.340 4.340 0.000 0.000 0.208 88 R CA 0.000 56.114 56.100 0.024 0.000 0.921 88 R CB 0.000 30.313 30.300 0.021 0.000 0.687 88 R HN 0.000 nan 8.270 nan 0.000 0.535