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 1xlq_1_B DATA FIRST_RESID 1 DATA SEQUENCE SKVVYVSHDG TRRELDVADG VSLMQAAVSN GIYDIVGDCG GSASCATCHV DATA SEQUENCE YVNEAFTDKV PAANEREIGM LESVTAELKP NSRLCCQIIM TPELDGIVVD DATA SEQUENCE VPDRQW 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 0.000 174.594 174.600 -0.011 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 1 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 2 K N 1.797 122.187 120.400 -0.017 0.000 2.368 2 K HA 0.505 4.825 4.320 -0.000 0.000 0.282 2 K C -1.177 175.371 176.600 -0.087 0.000 1.035 2 K CA -0.038 56.230 56.287 -0.032 0.000 0.973 2 K CB 0.313 32.800 32.500 -0.022 0.000 0.957 2 K HN 0.416 nan 8.250 nan 0.000 0.474 3 V N 4.918 124.779 119.914 -0.089 0.000 2.577 3 V HA 0.273 4.393 4.120 -0.000 0.000 0.303 3 V C -0.813 175.172 176.094 -0.182 0.000 1.042 3 V CA -1.004 61.175 62.300 -0.203 0.000 0.872 3 V CB 1.942 33.649 31.823 -0.192 0.000 0.998 3 V HN 0.522 nan 8.190 nan 0.000 0.423 4 V N 5.174 124.915 119.914 -0.288 0.000 2.417 4 V HA 0.506 4.626 4.120 -0.000 0.000 0.291 4 V C -1.149 174.785 176.094 -0.266 0.000 1.024 4 V CA -0.707 61.496 62.300 -0.162 0.000 0.861 4 V CB 1.551 33.306 31.823 -0.112 0.000 0.985 4 V HN 0.751 nan 8.190 nan 0.000 0.436 5 Y N 3.166 123.424 120.300 -0.071 0.000 2.328 5 Y HA 0.582 5.132 4.550 -0.000 0.000 0.337 5 Y C 0.058 175.923 175.900 -0.058 0.000 0.966 5 Y CA -0.866 57.188 58.100 -0.076 0.000 1.136 5 Y CB 1.923 40.330 38.460 -0.088 0.000 1.170 5 Y HN 0.360 nan 8.280 nan 0.000 0.470 6 V N 3.685 123.643 119.914 0.073 0.000 2.328 6 V HA 0.322 4.442 4.120 -0.000 0.000 0.278 6 V C 0.003 176.126 176.094 0.048 0.000 1.021 6 V CA -0.706 61.625 62.300 0.052 0.000 0.838 6 V CB 0.972 32.817 31.823 0.037 0.000 0.999 6 V HN 0.825 nan 8.190 nan 0.000 0.447 7 S N 3.147 118.860 115.700 0.021 0.000 2.603 7 S HA 0.175 4.645 4.470 -0.000 0.000 0.268 7 S C 1.397 176.027 174.600 0.049 0.000 1.317 7 S CA -0.469 57.722 58.200 -0.015 0.000 1.012 7 S CB 0.396 63.505 63.200 -0.152 0.000 0.926 7 S HN 0.940 nan 8.310 nan 0.000 0.539 8 H N 1.519 120.598 119.070 0.015 0.000 2.543 8 H HA -0.065 4.491 4.556 -0.000 0.000 0.286 8 H C 0.832 176.210 175.328 0.083 0.000 1.037 8 H CA 1.285 57.365 56.048 0.054 0.000 1.250 8 H CB -0.481 29.313 29.762 0.054 0.000 1.373 8 H HN 0.662 nan 8.280 nan 0.000 0.580 9 D N -0.363 119.934 120.400 -0.172 0.000 2.339 9 D HA 0.091 4.731 4.640 -0.000 0.000 0.217 9 D C 1.606 177.903 176.300 -0.004 0.000 1.050 9 D CA 0.573 54.527 54.000 -0.077 0.000 0.856 9 D CB -0.252 40.494 40.800 -0.089 0.000 0.922 9 D HN 0.497 nan 8.370 nan 0.000 0.518 10 G N 0.704 109.514 108.800 0.017 0.000 2.241 10 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.244 10 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.244 10 G C 0.575 175.494 174.900 0.032 0.000 0.998 10 G CA 0.443 45.561 45.100 0.029 0.000 0.621 10 G HN 0.756 nan 8.290 nan 0.000 0.519 11 T N -0.849 113.728 114.554 0.039 0.000 2.902 11 T HA 0.446 4.796 4.350 -0.000 0.000 0.301 11 T C 0.245 174.975 174.700 0.050 0.000 1.012 11 T CA 0.454 62.584 62.100 0.050 0.000 1.151 11 T CB 1.759 70.677 68.868 0.084 0.000 0.946 11 T HN 0.692 nan 8.240 nan 0.000 0.542 12 R N 2.510 123.037 120.500 0.045 0.000 2.387 12 R HA 0.437 4.777 4.340 -0.000 0.000 0.314 12 R C -0.534 175.799 176.300 0.055 0.000 0.958 12 R CA -0.829 55.300 56.100 0.048 0.000 0.846 12 R CB 0.826 31.148 30.300 0.035 0.000 1.147 12 R HN 0.715 nan 8.270 nan 0.000 0.447 13 R N 2.939 123.486 120.500 0.079 0.000 2.513 13 R HA 0.180 4.520 4.340 -0.000 0.000 0.301 13 R C -1.077 175.296 176.300 0.121 0.000 0.968 13 R CA -0.704 55.444 56.100 0.080 0.000 0.872 13 R CB 2.298 32.630 30.300 0.053 0.000 1.177 13 R HN 0.615 nan 8.270 nan 0.000 0.444 14 E N 4.596 124.844 120.200 0.080 0.000 2.156 14 E HA 0.385 4.735 4.350 -0.000 0.000 0.279 14 E C -1.030 175.616 176.600 0.076 0.000 0.965 14 E CA -0.474 55.969 56.400 0.072 0.000 0.789 14 E CB 0.996 30.717 29.700 0.035 0.000 1.098 14 E HN 0.383 nan 8.360 nan 0.000 0.397 15 L N 3.145 124.429 121.223 0.102 0.000 2.370 15 L HA 0.413 4.753 4.340 -0.000 0.000 0.266 15 L C -0.705 176.197 176.870 0.054 0.000 1.002 15 L CA -1.114 53.776 54.840 0.085 0.000 0.818 15 L CB 2.038 44.177 42.059 0.134 0.000 1.325 15 L HN 0.563 nan 8.230 nan 0.000 0.418 16 D N 1.421 121.842 120.400 0.036 0.000 2.373 16 D HA 0.434 5.074 4.640 -0.000 0.000 0.227 16 D C -1.083 175.232 176.300 0.024 0.000 1.091 16 D CA -0.198 53.815 54.000 0.022 0.000 0.840 16 D CB 1.407 42.216 40.800 0.016 0.000 1.060 16 D HN 0.088 nan 8.370 nan 0.000 0.502 17 V N 3.300 123.228 119.914 0.022 0.000 2.435 17 V HA 0.698 4.818 4.120 -0.000 0.000 0.290 17 V C 0.783 176.884 176.094 0.012 0.000 1.030 17 V CA -0.989 61.325 62.300 0.023 0.000 0.881 17 V CB 1.171 33.014 31.823 0.033 0.000 0.983 17 V HN 0.773 nan 8.190 nan 0.000 0.445 18 A N 3.490 126.317 122.820 0.012 0.000 2.346 18 A HA 0.418 4.738 4.320 -0.000 0.000 0.252 18 A C 0.102 177.690 177.584 0.007 0.000 1.089 18 A CA -0.502 51.540 52.037 0.008 0.000 0.797 18 A CB 0.070 19.074 19.000 0.007 0.000 1.047 18 A HN 0.827 nan 8.150 nan 0.000 0.494 19 D N -0.192 120.211 120.400 0.006 0.000 2.400 19 D HA 0.365 5.005 4.640 -0.000 0.000 0.238 19 D C 1.357 177.660 176.300 0.005 0.000 1.157 19 D CA 1.738 55.741 54.000 0.005 0.000 0.889 19 D CB 0.409 41.212 40.800 0.005 0.000 1.199 19 D HN 1.148 nan 8.370 nan 0.000 0.436 20 G N -0.016 108.786 108.800 0.004 0.000 2.184 20 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.264 20 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.264 20 G C 0.251 175.153 174.900 0.004 0.000 0.975 20 G CA 0.416 45.519 45.100 0.004 0.000 0.642 20 G HN 0.479 nan 8.290 nan 0.000 0.536 21 V N 1.870 121.788 119.914 0.006 0.000 2.481 21 V HA 0.645 4.765 4.120 -0.000 0.000 0.286 21 V C 1.040 177.140 176.094 0.010 0.000 1.042 21 V CA -0.051 62.255 62.300 0.009 0.000 0.928 21 V CB 1.611 33.441 31.823 0.012 0.000 0.986 21 V HN 0.905 nan 8.190 nan 0.000 0.462 22 S N 4.344 120.050 115.700 0.010 0.000 2.617 22 S HA 0.344 4.814 4.470 -0.000 0.000 0.269 22 S C 0.734 175.352 174.600 0.031 0.000 1.292 22 S CA -0.538 57.669 58.200 0.012 0.000 1.010 22 S CB 0.996 64.199 63.200 0.005 0.000 0.944 22 S HN 0.404 nan 8.310 nan 0.000 0.536 23 L N 1.547 122.792 121.223 0.037 0.000 2.275 23 L HA 0.011 4.351 4.340 -0.000 0.000 0.215 23 L C 2.469 179.419 176.870 0.134 0.000 1.119 23 L CA 1.313 56.215 54.840 0.102 0.000 0.790 23 L CB -0.868 41.214 42.059 0.038 0.000 0.919 23 L HN 0.815 nan 8.230 nan 0.000 0.443 24 M N -0.964 118.667 119.600 0.052 0.000 2.156 24 M HA -0.179 4.301 4.480 -0.000 0.000 0.264 24 M C 2.118 178.413 176.300 -0.007 0.000 1.067 24 M CA 1.629 56.938 55.300 0.014 0.000 1.131 24 M CB -0.363 32.229 32.600 -0.013 0.000 1.368 24 M HN 0.322 nan 8.290 nan 0.000 0.416 25 Q N 0.039 119.840 119.800 0.001 0.000 2.061 25 Q HA -0.140 4.200 4.340 -0.000 0.000 0.204 25 Q C 2.120 178.111 176.000 -0.015 0.000 0.984 25 Q CA 2.104 57.903 55.803 -0.008 0.000 0.846 25 Q CB -0.369 28.369 28.738 -0.000 0.000 0.902 25 Q HN 0.694 nan 8.270 nan 0.000 0.421 26 A N 1.029 123.855 122.820 0.009 0.000 1.902 26 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 26 A C 2.285 179.805 177.584 -0.108 0.000 1.181 26 A CA 1.667 53.704 52.037 -0.000 0.000 0.623 26 A CB -0.837 18.217 19.000 0.090 0.000 0.818 26 A HN 0.413 nan 8.150 nan 0.000 0.443 27 A N -0.602 122.110 122.820 -0.180 0.000 1.858 27 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 27 A C 2.215 179.662 177.584 -0.228 0.000 1.190 27 A CA 1.841 53.634 52.037 -0.406 0.000 0.617 27 A CB -0.989 17.762 19.000 -0.414 0.000 0.827 27 A HN 0.429 nan 8.150 nan 0.000 0.443 28 V N -0.044 119.793 119.914 -0.129 0.000 2.515 28 V HA -0.169 3.951 4.120 -0.000 0.000 0.250 28 V C 2.572 178.631 176.094 -0.059 0.000 1.058 28 V CA 2.168 64.420 62.300 -0.079 0.000 1.064 28 V CB -0.634 31.160 31.823 -0.049 0.000 0.675 28 V HN 0.522 nan 8.190 nan 0.000 0.461 29 S N 0.243 115.908 115.700 -0.057 0.000 2.481 29 S HA -0.014 4.456 4.470 -0.000 0.000 0.231 29 S C 1.347 175.920 174.600 -0.045 0.000 0.996 29 S CA 0.645 58.822 58.200 -0.039 0.000 0.942 29 S CB -0.216 62.967 63.200 -0.028 0.000 0.768 29 S HN 0.632 nan 8.310 nan 0.000 0.520 30 N N 0.268 118.923 118.700 -0.076 0.000 2.282 30 N HA 0.190 4.930 4.740 -0.000 0.000 0.240 30 N C 0.772 176.239 175.510 -0.072 0.000 1.182 30 N CA 0.458 53.464 53.050 -0.074 0.000 0.874 30 N CB 1.148 39.578 38.487 -0.095 0.000 1.126 30 N HN 0.405 nan 8.380 nan 0.000 0.516 31 G N 1.358 110.125 108.800 -0.055 0.000 2.179 31 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.257 31 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.257 31 G C 0.157 175.050 174.900 -0.011 0.000 1.010 31 G CA -0.336 44.756 45.100 -0.013 0.000 0.736 31 G HN 0.292 nan 8.290 nan 0.000 0.513 32 I N 2.384 122.872 120.570 -0.138 0.000 2.455 32 I HA 0.058 4.228 4.170 -0.000 0.000 0.303 32 I C 1.972 177.973 176.117 -0.194 0.000 1.180 32 I CA -0.146 61.011 61.300 -0.238 0.000 1.469 32 I CB -1.559 36.153 38.000 -0.479 0.000 1.480 32 I HN 0.447 nan 8.210 nan 0.000 0.669 33 Y N 4.348 124.615 120.300 -0.054 0.000 2.228 33 Y HA -0.284 4.266 4.550 -0.000 0.000 0.285 33 Y C 1.445 177.362 175.900 0.029 0.000 1.178 33 Y CA 1.573 59.668 58.100 -0.008 0.000 1.202 33 Y CB -0.923 37.539 38.460 0.003 0.000 0.974 33 Y HN 0.566 nan 8.280 nan 0.000 0.527 34 D N 0.534 120.609 120.400 -0.542 0.000 2.324 34 D HA 0.105 4.745 4.640 -0.000 0.000 0.235 34 D C -0.041 176.165 176.300 -0.158 0.000 1.095 34 D CA 0.222 54.099 54.000 -0.205 0.000 0.871 34 D CB -0.551 40.178 40.800 -0.119 0.000 0.906 34 D HN 0.508 nan 8.370 nan 0.000 0.522 35 I N 0.590 121.066 120.570 -0.157 0.000 2.418 35 I HA 0.104 4.274 4.170 -0.000 0.000 0.287 35 I C 0.709 176.759 176.117 -0.111 0.000 1.008 35 I CA -0.805 60.410 61.300 -0.142 0.000 1.104 35 I CB 2.548 40.464 38.000 -0.139 0.000 1.264 35 I HN -0.270 nan 8.210 nan 0.000 0.438 36 V N 4.173 123.999 119.914 -0.147 0.000 2.436 36 V HA 0.114 4.234 4.120 -0.000 0.000 0.240 36 V C 1.524 177.554 176.094 -0.107 0.000 1.040 36 V CA 1.093 63.320 62.300 -0.123 0.000 1.052 36 V CB -0.498 31.166 31.823 -0.264 0.000 0.707 36 V HN 1.102 nan 8.190 nan 0.000 0.469 37 G N 1.148 109.854 108.800 -0.156 0.000 2.295 37 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.287 37 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.287 37 G C 0.431 175.286 174.900 -0.075 0.000 1.055 37 G CA 0.938 45.974 45.100 -0.107 0.000 0.922 37 G HN 0.548 nan 8.290 nan 0.000 0.503 38 D N -0.757 119.575 120.400 -0.113 0.000 2.116 38 D HA -0.183 4.457 4.640 -0.000 0.000 0.193 38 D C 2.693 179.005 176.300 0.019 0.000 0.998 38 D CA 2.410 56.408 54.000 -0.003 0.000 0.836 38 D CB -0.347 40.468 40.800 0.026 0.000 0.951 38 D HN 0.914 nan 8.370 nan 0.000 0.449 39 C N -1.549 117.741 119.300 -0.018 0.000 2.522 39 C HA 0.539 4.999 4.460 -0.000 0.000 0.271 39 C C 2.095 177.083 174.990 -0.002 0.000 1.425 39 C CA 0.383 59.401 59.018 0.000 0.000 1.751 39 C CB -0.766 26.967 27.740 -0.012 0.000 1.775 39 C HN 0.514 nan 8.230 nan 0.000 0.557 40 G N -0.022 108.772 108.800 -0.011 0.000 2.175 40 G HA2 0.251 4.211 3.960 -0.000 0.000 0.244 40 G HA3 0.251 4.211 3.960 -0.000 0.000 0.244 40 G C 1.013 175.905 174.900 -0.014 0.000 0.982 40 G CA 0.557 45.652 45.100 -0.008 0.000 0.641 40 G HN 2.219 nan 8.290 nan 0.000 0.527 41 G N -1.152 107.635 108.800 -0.021 0.000 2.151 41 G HA2 0.197 4.157 3.960 -0.000 0.000 0.156 41 G HA3 0.197 4.157 3.960 -0.000 0.000 0.156 41 G C 0.748 175.637 174.900 -0.018 0.000 1.017 41 G CA 1.207 46.294 45.100 -0.021 0.000 0.686 41 G HN 2.170 nan 8.290 nan 0.000 0.503 42 S N -0.823 114.866 115.700 -0.018 0.000 2.575 42 S HA 0.610 5.080 4.470 -0.000 0.000 0.237 42 S C 1.481 176.070 174.600 -0.018 0.000 0.975 42 S CA 1.106 59.297 58.200 -0.014 0.000 0.960 42 S CB 0.687 63.882 63.200 -0.008 0.000 0.822 42 S HN 2.272 nan 8.310 nan 0.000 0.472 43 A N 0.286 123.089 122.820 -0.027 0.000 2.791 43 A HA -0.154 4.166 4.320 -0.000 0.000 0.292 43 A C 1.152 178.717 177.584 -0.032 0.000 1.487 43 A CA 0.860 52.877 52.037 -0.033 0.000 0.760 43 A CB -2.459 16.525 19.000 -0.027 0.000 1.031 43 A HN 0.709 nan 8.150 nan 0.000 0.503 44 S N -2.324 113.358 115.700 -0.031 0.000 2.578 44 S HA 0.132 4.602 4.470 -0.000 0.000 0.228 44 S C 1.475 176.060 174.600 -0.025 0.000 1.022 44 S CA 0.676 58.864 58.200 -0.021 0.000 0.967 44 S CB 0.259 63.455 63.200 -0.007 0.000 0.914 44 S HN 1.674 nan 8.310 nan 0.000 0.515 45 C N -0.112 119.156 119.300 -0.053 0.000 3.294 45 C HA 0.799 5.259 4.460 -0.000 0.000 0.441 45 C C 1.566 176.476 174.990 -0.133 0.000 1.364 45 C CA 0.198 59.170 59.018 -0.078 0.000 2.059 45 C CB -0.399 27.275 27.740 -0.109 0.000 2.925 45 C HN 0.640 nan 8.230 nan 0.000 0.633 46 A N 1.453 124.192 122.820 -0.135 0.000 2.899 46 A HA -0.204 4.116 4.320 -0.000 0.000 0.257 46 A C 1.131 178.592 177.584 -0.205 0.000 1.335 46 A CA 1.633 53.578 52.037 -0.153 0.000 0.924 46 A CB -2.858 16.060 19.000 -0.136 0.000 1.105 46 A HN 1.672 nan 8.150 nan 0.000 0.765 47 T N -3.345 111.036 114.554 -0.288 0.000 3.244 47 T HA 0.344 4.694 4.350 -0.000 0.000 0.254 47 T C 0.889 175.431 174.700 -0.263 0.000 1.024 47 T CA 0.721 62.580 62.100 -0.401 0.000 0.920 47 T CB -1.030 67.375 68.868 -0.771 0.000 1.042 47 T HN 1.735 nan 8.240 nan 0.000 0.572 48 C N -0.467 118.738 119.300 -0.158 0.000 2.969 48 C HA 0.438 4.898 4.460 -0.000 0.000 0.260 48 C C 0.670 175.629 174.990 -0.052 0.000 1.618 48 C CA -1.385 57.570 59.018 -0.105 0.000 1.774 48 C CB -2.261 25.430 27.740 -0.082 0.000 3.063 48 C HN 0.720 nan 8.230 nan 0.000 0.506 49 H N 1.754 120.707 119.070 -0.195 0.000 2.964 49 H HA 0.424 4.980 4.556 -0.000 0.000 0.328 49 H C -0.093 175.058 175.328 -0.295 0.000 1.030 49 H CA 1.173 57.088 56.048 -0.222 0.000 1.445 49 H CB 0.939 30.561 29.762 -0.233 0.000 1.449 49 H HN 0.610 nan 8.280 nan 0.000 0.581 50 V N 3.010 122.773 119.914 -0.251 0.000 3.159 50 V HA 0.372 4.492 4.120 -0.000 0.000 0.308 50 V C -1.667 174.173 176.094 -0.424 0.000 1.190 50 V CA -1.132 60.899 62.300 -0.447 0.000 1.037 50 V CB 1.740 33.455 31.823 -0.180 0.000 1.060 50 V HN 0.687 nan 8.190 nan 0.000 0.437 51 Y N 0.816 121.045 120.300 -0.119 0.000 2.356 51 Y HA 0.660 5.210 4.550 -0.000 0.000 0.334 51 Y C 0.243 176.117 175.900 -0.043 0.000 0.958 51 Y CA -1.099 56.965 58.100 -0.060 0.000 1.196 51 Y CB 1.947 40.365 38.460 -0.070 0.000 1.137 51 Y HN 0.534 nan 8.280 nan 0.000 0.485 52 V N 4.386 124.373 119.914 0.122 0.000 2.508 52 V HA -0.064 4.056 4.120 -0.000 0.000 0.281 52 V C 0.556 176.710 176.094 0.101 0.000 1.041 52 V CA -0.720 61.617 62.300 0.062 0.000 1.016 52 V CB 0.566 32.424 31.823 0.058 0.000 0.984 52 V HN 0.785 nan 8.190 nan 0.000 0.478 53 N N 4.836 123.593 118.700 0.096 0.000 2.356 53 N HA -0.064 4.676 4.740 -0.000 0.000 0.252 53 N C 1.348 176.972 175.510 0.189 0.000 1.241 53 N CA -0.150 52.992 53.050 0.154 0.000 0.861 53 N CB 0.886 39.499 38.487 0.210 0.000 1.075 53 N HN 0.782 nan 8.380 nan 0.000 0.461 54 E N 3.185 123.451 120.200 0.110 0.000 2.267 54 E HA -0.193 4.156 4.350 -0.000 0.000 0.197 54 E C 1.270 177.889 176.600 0.031 0.000 0.998 54 E CA 1.189 57.627 56.400 0.065 0.000 0.830 54 E CB -0.451 29.265 29.700 0.027 0.000 0.751 54 E HN 0.637 nan 8.360 nan 0.000 0.491 55 A N 0.048 122.880 122.820 0.020 0.000 2.167 55 A HA 0.104 4.424 4.320 -0.000 0.000 0.214 55 A C 1.265 178.607 177.584 -0.404 0.000 1.151 55 A CA 0.326 52.241 52.037 -0.204 0.000 0.735 55 A CB -0.364 18.452 19.000 -0.308 0.000 0.802 55 A HN 0.191 nan 8.150 nan 0.000 0.467 56 F N -0.822 119.120 119.950 -0.013 0.000 2.728 56 F HA 0.055 4.581 4.527 -0.000 0.000 0.314 56 F C 2.411 178.204 175.800 -0.011 0.000 1.094 56 F CA 0.790 58.781 58.000 -0.016 0.000 1.217 56 F CB -0.282 38.703 39.000 -0.026 0.000 1.056 56 F HN 0.220 nan 8.300 nan 0.000 0.577 57 T N -1.676 112.963 114.554 0.141 0.000 2.759 57 T HA -0.251 4.099 4.350 -0.000 0.000 0.269 57 T C 1.438 176.171 174.700 0.056 0.000 1.042 57 T CA 1.819 63.972 62.100 0.089 0.000 1.140 57 T CB -0.577 68.329 68.868 0.064 0.000 0.864 57 T HN 0.327 nan 8.240 nan 0.000 0.455 58 D N 0.980 121.398 120.400 0.030 0.000 2.349 58 D HA 0.010 4.650 4.640 -0.000 0.000 0.224 58 D C 1.596 177.907 176.300 0.019 0.000 1.029 58 D CA 0.362 54.370 54.000 0.014 0.000 0.879 58 D CB -0.288 40.509 40.800 -0.006 0.000 0.906 58 D HN 0.432 nan 8.370 nan 0.000 0.528 59 K N -0.189 120.237 120.400 0.042 0.000 2.361 59 K HA 0.168 4.488 4.320 -0.000 0.000 0.194 59 K C -0.056 176.578 176.600 0.057 0.000 1.032 59 K CA 0.029 56.347 56.287 0.052 0.000 1.048 59 K CB 1.306 33.861 32.500 0.091 0.000 0.842 59 K HN 0.027 nan 8.250 nan 0.000 0.526 60 V N 3.112 123.060 119.914 0.056 0.000 2.472 60 V HA 0.217 4.337 4.120 -0.000 0.000 0.290 60 V C -2.337 173.773 176.094 0.027 0.000 1.037 60 V CA -2.257 60.068 62.300 0.041 0.000 0.908 60 V CB 1.160 33.008 31.823 0.041 0.000 0.985 60 V HN 0.017 nan 8.190 nan 0.000 0.454 61 P HA 0.211 nan 4.420 nan 0.000 0.265 61 P C -0.101 177.207 177.300 0.013 0.000 1.193 61 P CA 0.180 63.288 63.100 0.013 0.000 0.765 61 P CB 0.423 32.129 31.700 0.009 0.000 0.823 62 A N 3.282 126.108 122.820 0.012 0.000 2.429 62 A HA 0.456 4.776 4.320 -0.000 0.000 0.242 62 A C 0.550 178.139 177.584 0.007 0.000 1.088 62 A CA 0.051 52.095 52.037 0.011 0.000 0.784 62 A CB -0.326 18.680 19.000 0.009 0.000 1.038 62 A HN 0.630 nan 8.150 nan 0.000 0.501 63 A N 1.598 124.421 122.820 0.006 0.000 2.511 63 A HA 0.416 4.736 4.320 -0.000 0.000 0.242 63 A C 0.618 178.201 177.584 -0.002 0.000 1.069 63 A CA 0.112 52.150 52.037 0.001 0.000 0.763 63 A CB -0.524 18.475 19.000 -0.002 0.000 1.001 63 A HN 1.123 nan 8.150 nan 0.000 0.498 64 N N 0.911 119.608 118.700 -0.004 0.000 2.405 64 N HA 0.096 4.835 4.740 -0.000 0.000 0.269 64 N C 0.749 176.255 175.510 -0.007 0.000 1.249 64 N CA 0.129 53.176 53.050 -0.005 0.000 0.974 64 N CB 0.226 38.710 38.487 -0.005 0.000 1.204 64 N HN 0.725 nan 8.380 nan 0.000 0.565 65 E N -0.411 119.785 120.200 -0.006 0.000 2.070 65 E HA -0.303 4.047 4.350 -0.000 0.000 0.197 65 E C 1.777 178.371 176.600 -0.010 0.000 1.004 65 E CA 1.167 57.563 56.400 -0.007 0.000 0.805 65 E CB 0.023 29.720 29.700 -0.006 0.000 0.744 65 E HN 0.590 nan 8.360 nan 0.000 0.451 66 R N 0.391 120.885 120.500 -0.011 0.000 2.075 66 R HA -0.162 4.178 4.340 -0.000 0.000 0.232 66 R C 2.379 178.667 176.300 -0.021 0.000 1.126 66 R CA 1.722 57.813 56.100 -0.014 0.000 0.963 66 R CB -0.137 30.156 30.300 -0.013 0.000 0.858 66 R HN 0.229 nan 8.270 nan 0.000 0.435 67 E N 0.237 120.425 120.200 -0.021 0.000 2.072 67 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 67 E C 1.912 178.493 176.600 -0.032 0.000 0.985 67 E CA 1.019 57.402 56.400 -0.028 0.000 0.801 67 E CB 0.078 29.765 29.700 -0.022 0.000 0.750 67 E HN 0.254 nan 8.360 nan 0.000 0.452 68 I N 1.174 121.731 120.570 -0.023 0.000 2.163 68 I HA -0.203 3.967 4.170 -0.000 0.000 0.243 68 I C 2.537 178.637 176.117 -0.028 0.000 1.085 68 I CA 1.673 62.959 61.300 -0.022 0.000 1.347 68 I CB -1.630 36.362 38.000 -0.013 0.000 1.044 68 I HN 0.277 nan 8.210 nan 0.000 0.408 69 G N 0.128 108.913 108.800 -0.025 0.000 2.418 69 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.217 69 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.217 69 G C 1.644 176.523 174.900 -0.035 0.000 1.158 69 G CA 0.776 45.862 45.100 -0.024 0.000 0.771 69 G HN 0.240 nan 8.290 nan 0.000 0.545 70 M N 0.348 119.922 119.600 -0.042 0.000 2.296 70 M HA 0.237 4.717 4.480 -0.000 0.000 0.265 70 M C 2.203 178.451 176.300 -0.087 0.000 1.064 70 M CA 0.870 56.136 55.300 -0.057 0.000 1.109 70 M CB -0.456 32.109 32.600 -0.058 0.000 1.396 70 M HN 0.152 nan 8.290 nan 0.000 0.430 71 L N -0.577 120.591 121.223 -0.093 0.000 2.362 71 L HA -0.169 4.171 4.340 -0.000 0.000 0.219 71 L C 1.760 178.560 176.870 -0.117 0.000 1.134 71 L CA 0.936 55.693 54.840 -0.139 0.000 0.807 71 L CB -0.565 41.429 42.059 -0.108 0.000 0.927 71 L HN 0.350 nan 8.230 nan 0.000 0.447 72 E N -0.648 119.510 120.200 -0.071 0.000 2.418 72 E HA -0.116 4.234 4.350 -0.000 0.000 0.197 72 E C 1.713 178.285 176.600 -0.046 0.000 1.026 72 E CA 1.038 57.409 56.400 -0.048 0.000 0.862 72 E CB 0.135 29.817 29.700 -0.029 0.000 0.799 72 E HN 0.463 nan 8.360 nan 0.000 0.518 73 S N -0.308 115.354 115.700 -0.063 0.000 2.559 73 S HA 0.085 4.555 4.470 -0.000 0.000 0.226 73 S C 0.784 175.345 174.600 -0.065 0.000 1.000 73 S CA -0.497 57.675 58.200 -0.047 0.000 0.948 73 S CB -0.287 62.894 63.200 -0.032 0.000 0.870 73 S HN 0.074 nan 8.310 nan 0.000 0.497 74 V N 1.789 121.627 119.914 -0.127 0.000 2.788 74 V HA 0.278 4.398 4.120 -0.000 0.000 0.307 74 V C 1.555 177.628 176.094 -0.034 0.000 1.069 74 V CA 0.491 62.698 62.300 -0.155 0.000 1.173 74 V CB -0.092 31.466 31.823 -0.441 0.000 0.925 74 V HN 0.521 nan 8.190 nan 0.000 0.492 75 T N 0.883 115.447 114.554 0.016 0.000 3.035 75 T HA 0.375 4.725 4.350 -0.000 0.000 0.259 75 T C 0.891 175.640 174.700 0.081 0.000 1.078 75 T CA 0.528 62.658 62.100 0.050 0.000 1.132 75 T CB -0.053 68.852 68.868 0.061 0.000 0.900 75 T HN 1.477 nan 8.240 nan 0.000 0.480 76 A N 1.432 124.332 122.820 0.135 0.000 2.272 76 A HA 0.469 4.789 4.320 -0.000 0.000 0.275 76 A C 0.282 178.008 177.584 0.237 0.000 1.096 76 A CA -0.688 51.448 52.037 0.164 0.000 0.822 76 A CB 0.138 19.217 19.000 0.131 0.000 1.088 76 A HN 0.557 nan 8.150 nan 0.000 0.495 77 E N -0.159 120.180 120.200 0.232 0.000 2.529 77 E HA 0.086 4.436 4.350 -0.000 0.000 0.259 77 E C -0.904 175.895 176.600 0.333 0.000 0.966 77 E CA -0.198 56.326 56.400 0.206 0.000 0.937 77 E CB 0.244 30.015 29.700 0.118 0.000 0.923 77 E HN 0.475 nan 8.360 nan 0.000 0.468 78 L N 5.202 126.549 121.223 0.206 0.000 2.290 78 L HA 0.278 4.618 4.340 -0.000 0.000 0.284 78 L C -0.653 176.309 176.870 0.154 0.000 1.078 78 L CA 0.315 55.280 54.840 0.208 0.000 0.815 78 L CB 0.623 42.730 42.059 0.080 0.000 1.162 78 L HN 0.476 nan 8.230 nan 0.000 0.435 79 K N 5.128 125.651 120.400 0.205 0.000 2.295 79 K HA 0.489 4.809 4.320 -0.000 0.000 0.239 79 K C -1.991 174.660 176.600 0.085 0.000 0.991 79 K CA -1.632 54.687 56.287 0.054 0.000 0.845 79 K CB 1.375 33.795 32.500 -0.133 0.000 1.197 79 K HN 0.269 nan 8.250 nan 0.000 0.441 80 P HA -0.150 nan 4.420 nan 0.000 0.219 80 P C 0.190 177.529 177.300 0.066 0.000 1.146 80 P CA 1.211 64.335 63.100 0.040 0.000 0.808 80 P CB 0.117 31.826 31.700 0.016 0.000 0.779 81 N N -2.030 116.724 118.700 0.090 0.000 2.251 81 N HA 0.054 4.794 4.740 -0.000 0.000 0.217 81 N C -0.246 175.391 175.510 0.211 0.000 1.124 81 N CA 0.035 53.159 53.050 0.122 0.000 0.843 81 N CB -0.410 38.138 38.487 0.102 0.000 1.024 81 N HN -0.148 nan 8.380 nan 0.000 0.501 82 S N 1.286 117.149 115.700 0.272 0.000 2.549 82 S HA 0.335 4.805 4.470 -0.000 0.000 0.279 82 S C 0.125 174.833 174.600 0.179 0.000 1.321 82 S CA -0.264 58.152 58.200 0.361 0.000 1.054 82 S CB 0.799 64.263 63.200 0.441 0.000 0.899 82 S HN 0.239 nan 8.310 nan 0.000 0.497 83 R N 1.469 122.066 120.500 0.162 0.000 2.739 83 R HA 0.406 4.746 4.340 -0.000 0.000 0.271 83 R C -1.378 174.956 176.300 0.058 0.000 1.010 83 R CA -0.724 55.418 56.100 0.070 0.000 0.897 83 R CB 0.927 31.252 30.300 0.042 0.000 1.236 83 R HN 0.531 nan 8.270 nan 0.000 0.466 84 L N 2.171 123.396 121.223 0.003 0.000 2.261 84 L HA 0.218 4.558 4.340 -0.000 0.000 0.289 84 L C 1.665 178.527 176.870 -0.014 0.000 1.059 84 L CA -0.618 54.212 54.840 -0.017 0.000 0.816 84 L CB 0.926 42.958 42.059 -0.044 0.000 1.191 84 L HN 0.859 nan 8.230 nan 0.000 0.431 85 C N -0.611 118.681 119.300 -0.013 0.000 2.466 85 C HA -0.084 4.376 4.460 -0.000 0.000 0.283 85 C C 2.506 177.492 174.990 -0.006 0.000 1.472 85 C CA -0.044 58.969 59.018 -0.009 0.000 1.765 85 C CB -2.007 25.736 27.740 0.005 0.000 1.724 85 C HN 0.993 nan 8.230 nan 0.000 0.560 86 C N -0.808 118.483 119.300 -0.016 0.000 2.472 86 C HA 0.076 4.536 4.460 -0.000 0.000 0.278 86 C C 2.336 177.319 174.990 -0.012 0.000 1.447 86 C CA 0.462 59.471 59.018 -0.015 0.000 1.773 86 C CB -1.241 26.484 27.740 -0.026 0.000 1.793 86 C HN 0.659 nan 8.230 nan 0.000 0.544 87 Q N 0.816 120.609 119.800 -0.012 0.000 2.356 87 Q HA 0.401 4.741 4.340 -0.000 0.000 0.205 87 Q C 0.430 176.426 176.000 -0.006 0.000 0.901 87 Q CA 0.366 56.163 55.803 -0.010 0.000 0.938 87 Q CB 0.358 29.090 28.738 -0.011 0.000 1.081 87 Q HN 0.744 nan 8.270 nan 0.000 0.517 88 I N 2.295 122.861 120.570 -0.008 0.000 2.297 88 I HA 0.175 4.345 4.170 -0.000 0.000 0.291 88 I C -0.342 175.770 176.117 -0.008 0.000 1.033 88 I CA -0.543 60.751 61.300 -0.010 0.000 1.253 88 I CB 0.814 38.801 38.000 -0.022 0.000 1.396 88 I HN -0.174 nan 8.210 nan 0.000 0.476 89 I N 6.588 127.156 120.570 -0.005 0.000 2.331 89 I HA 0.235 4.405 4.170 -0.000 0.000 0.292 89 I C 0.344 176.458 176.117 -0.004 0.000 0.998 89 I CA -0.728 60.571 61.300 -0.002 0.000 1.267 89 I CB 1.193 39.193 38.000 0.000 0.000 1.386 89 I HN 0.566 nan 8.210 nan 0.000 0.476 90 M N 6.804 126.401 119.600 -0.005 0.000 2.239 90 M HA 0.213 4.693 4.480 -0.000 0.000 0.348 90 M C 0.198 176.497 176.300 -0.001 0.000 1.239 90 M CA 0.580 55.874 55.300 -0.009 0.000 1.114 90 M CB 0.275 32.870 32.600 -0.008 0.000 1.641 90 M HN 0.829 nan 8.290 nan 0.000 0.453 91 T N 2.069 116.624 114.554 0.001 0.000 2.864 91 T HA 0.615 4.965 4.350 -0.000 0.000 0.299 91 T C -2.543 172.164 174.700 0.012 0.000 1.166 91 T CA -1.443 60.662 62.100 0.008 0.000 1.007 91 T CB 1.407 70.282 68.868 0.012 0.000 1.219 91 T HN 0.419 nan 8.240 nan 0.000 0.506 92 P HA -0.003 nan 4.420 nan 0.000 0.220 92 P C 1.022 178.341 177.300 0.030 0.000 1.148 92 P CA 0.917 64.028 63.100 0.018 0.000 0.803 92 P CB 0.061 31.771 31.700 0.016 0.000 0.782 93 E N -0.704 119.516 120.200 0.033 0.000 2.204 93 E HA -0.084 4.266 4.350 -0.000 0.000 0.195 93 E C 1.469 178.120 176.600 0.084 0.000 0.990 93 E CA 0.822 57.251 56.400 0.048 0.000 0.821 93 E CB -0.856 28.867 29.700 0.038 0.000 0.750 93 E HN 0.292 nan 8.360 nan 0.000 0.477 94 L N 0.760 122.025 121.223 0.071 0.000 2.611 94 L HA 0.124 4.464 4.340 -0.000 0.000 0.229 94 L C 0.301 177.197 176.870 0.043 0.000 1.137 94 L CA -0.390 54.502 54.840 0.087 0.000 0.901 94 L CB -0.243 41.825 42.059 0.016 0.000 1.098 94 L HN 0.006 nan 8.230 nan 0.000 0.456 95 D N 0.741 121.176 120.400 0.058 0.000 2.531 95 D HA 0.199 4.839 4.640 -0.000 0.000 0.239 95 D C 1.323 177.661 176.300 0.063 0.000 1.144 95 D CA 1.568 55.588 54.000 0.033 0.000 0.869 95 D CB 0.592 41.418 40.800 0.042 0.000 1.160 95 D HN 0.307 nan 8.370 nan 0.000 0.484 96 G N 3.394 112.168 108.800 -0.043 0.000 2.195 96 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.246 96 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.246 96 G C 0.646 175.282 174.900 -0.440 0.000 0.984 96 G CA -0.052 45.013 45.100 -0.058 0.000 0.633 96 G HN 0.725 nan 8.290 nan 0.000 0.525 97 I N 1.612 121.702 120.570 -0.801 0.000 2.826 97 I HA 0.303 4.473 4.170 -0.000 0.000 0.295 97 I C 0.333 175.919 176.117 -0.884 0.000 1.213 97 I CA 0.109 60.501 61.300 -1.514 0.000 1.436 97 I CB 0.551 38.056 38.000 -0.825 0.000 1.348 97 I HN -0.004 nan 8.210 nan 0.000 0.570 98 V N 7.938 127.363 119.914 -0.816 0.000 2.459 98 V HA 0.488 4.608 4.120 -0.000 0.000 0.295 98 V C -0.301 175.624 176.094 -0.282 0.000 1.029 98 V CA -0.509 61.562 62.300 -0.382 0.000 0.874 98 V CB 1.614 33.340 31.823 -0.161 0.000 0.985 98 V HN 0.608 nan 8.190 nan 0.000 0.438 99 V N 0.509 120.261 119.914 -0.271 0.000 2.709 99 V HA 0.745 4.865 4.120 -0.000 0.000 0.308 99 V C -1.156 174.886 176.094 -0.087 0.000 1.062 99 V CA -0.759 61.434 62.300 -0.180 0.000 0.901 99 V CB 2.128 33.796 31.823 -0.259 0.000 1.003 99 V HN 0.714 nan 8.190 nan 0.000 0.425 100 D N 2.855 123.253 120.400 -0.002 0.000 2.193 100 D HA 0.596 5.236 4.640 -0.000 0.000 0.244 100 D C -0.264 176.015 176.300 -0.036 0.000 1.064 100 D CA -0.066 53.964 54.000 0.051 0.000 0.845 100 D CB 2.012 42.911 40.800 0.166 0.000 1.148 100 D HN 0.604 nan 8.370 nan 0.000 0.464 101 V N 4.450 124.343 119.914 -0.034 0.000 2.406 101 V HA 0.310 4.430 4.120 -0.000 0.000 0.272 101 V C -1.984 174.019 176.094 -0.152 0.000 1.043 101 V CA -1.667 60.551 62.300 -0.137 0.000 0.915 101 V CB 1.139 32.919 31.823 -0.072 0.000 0.988 101 V HN 0.444 nan 8.190 nan 0.000 0.466 102 P HA 0.067 nan 4.420 nan 0.000 0.269 102 P C 0.172 177.242 177.300 -0.383 0.000 1.217 102 P CA -0.162 62.742 63.100 -0.326 0.000 0.783 102 P CB 0.491 31.852 31.700 -0.565 0.000 0.898 103 D N 0.673 120.859 120.400 -0.358 0.000 2.310 103 D HA -0.123 4.517 4.640 -0.000 0.000 0.212 103 D C 0.432 176.448 176.300 -0.473 0.000 0.965 103 D CA 1.128 54.723 54.000 -0.675 0.000 0.879 103 D CB -0.200 40.480 40.800 -0.200 0.000 0.921 103 D HN 0.448 nan 8.370 nan 0.000 0.510 104 R N -1.685 118.668 120.500 -0.245 0.000 2.668 104 R HA 0.413 4.753 4.340 -0.000 0.000 0.272 104 R C -0.376 175.871 176.300 -0.089 0.000 1.019 104 R CA -0.827 55.209 56.100 -0.107 0.000 0.894 104 R CB 1.237 31.530 30.300 -0.012 0.000 1.228 104 R HN -0.259 nan 8.270 nan 0.000 0.460 105 Q N 0.793 120.544 119.800 -0.082 0.000 2.534 105 Q HA 0.176 4.516 4.340 -0.000 0.000 0.252 105 Q C -0.168 175.719 176.000 -0.189 0.000 0.850 105 Q CA 0.767 56.457 55.803 -0.189 0.000 0.974 105 Q CB 0.374 28.904 28.738 -0.346 0.000 1.205 105 Q HN 0.570 nan 8.270 nan 0.000 0.593 106 W N 0.000 121.299 121.300 -0.001 0.000 2.388 106 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 106 W CA 0.000 57.346 57.345 0.002 0.000 1.226 106 W CB 0.000 29.463 29.460 0.005 0.000 1.126 106 W HN 0.000 nan 8.180 nan 0.000 0.535