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_C 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 0.000 174.589 174.600 -0.018 0.000 1.055 1 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 1 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 2 K N 1.855 122.240 120.400 -0.025 0.000 2.379 2 K HA 0.503 4.823 4.320 -0.000 0.000 0.284 2 K C -1.158 175.381 176.600 -0.102 0.000 1.044 2 K CA -0.025 56.236 56.287 -0.042 0.000 0.974 2 K CB 0.265 32.747 32.500 -0.031 0.000 0.962 2 K HN 0.403 nan 8.250 nan 0.000 0.474 3 V N 4.848 124.697 119.914 -0.108 0.000 2.638 3 V HA 0.305 4.425 4.120 -0.000 0.000 0.306 3 V C -0.844 175.117 176.094 -0.221 0.000 1.052 3 V CA -0.999 61.159 62.300 -0.237 0.000 0.885 3 V CB 2.027 33.696 31.823 -0.256 0.000 0.999 3 V HN 0.529 nan 8.190 nan 0.000 0.424 4 V N 4.898 124.620 119.914 -0.321 0.000 2.409 4 V HA 0.470 4.590 4.120 -0.000 0.000 0.291 4 V C -1.219 174.701 176.094 -0.291 0.000 1.020 4 V CA -0.713 61.472 62.300 -0.192 0.000 0.848 4 V CB 1.423 33.172 31.823 -0.123 0.000 0.990 4 V HN 0.759 nan 8.190 nan 0.000 0.430 5 Y N 3.467 123.718 120.300 -0.083 0.000 2.369 5 Y HA 0.526 5.075 4.550 -0.000 0.000 0.337 5 Y C 0.164 176.019 175.900 -0.074 0.000 0.961 5 Y CA -0.810 57.236 58.100 -0.089 0.000 1.186 5 Y CB 1.619 40.015 38.460 -0.107 0.000 1.139 5 Y HN 0.392 nan 8.280 nan 0.000 0.494 6 V N 4.032 123.975 119.914 0.050 0.000 2.364 6 V HA 0.264 4.384 4.120 -0.000 0.000 0.272 6 V C 0.254 176.368 176.094 0.033 0.000 1.036 6 V CA -0.934 61.384 62.300 0.029 0.000 0.880 6 V CB 0.822 32.648 31.823 0.005 0.000 0.991 6 V HN 0.883 nan 8.190 nan 0.000 0.460 7 S N 3.586 119.303 115.700 0.028 0.000 2.589 7 S HA 0.052 4.521 4.470 -0.000 0.000 0.265 7 S C 1.253 175.903 174.600 0.083 0.000 1.342 7 S CA -0.074 58.150 58.200 0.040 0.000 1.005 7 S CB 0.326 63.553 63.200 0.046 0.000 0.909 7 S HN 0.822 nan 8.310 nan 0.000 0.555 8 H N 1.267 120.359 119.070 0.038 0.000 2.457 8 H HA -0.136 4.420 4.556 -0.000 0.000 0.297 8 H C 1.147 176.503 175.328 0.047 0.000 1.092 8 H CA 2.079 58.158 56.048 0.052 0.000 1.309 8 H CB -0.266 29.534 29.762 0.063 0.000 1.382 8 H HN 0.895 nan 8.280 nan 0.000 0.535 9 D N -1.415 119.058 120.400 0.121 0.000 2.340 9 D HA 0.075 4.715 4.640 -0.000 0.000 0.220 9 D C 1.510 177.821 176.300 0.018 0.000 1.039 9 D CA 0.844 54.887 54.000 0.072 0.000 0.866 9 D CB -0.240 40.627 40.800 0.111 0.000 0.913 9 D HN 0.490 nan 8.370 nan 0.000 0.523 10 G N -0.499 108.302 108.800 0.001 0.000 2.176 10 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.232 10 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.232 10 G C 0.289 175.197 174.900 0.014 0.000 0.986 10 G CA 0.140 45.237 45.100 -0.005 0.000 0.643 10 G HN 0.408 nan 8.290 nan 0.000 0.522 11 T N 2.266 116.839 114.554 0.032 0.000 2.769 11 T HA 0.428 4.778 4.350 -0.000 0.000 0.293 11 T C 0.726 175.444 174.700 0.031 0.000 0.931 11 T CA 0.025 62.147 62.100 0.036 0.000 1.139 11 T CB 0.591 69.492 68.868 0.055 0.000 0.881 11 T HN 0.372 nan 8.240 nan 0.000 0.532 12 R N 3.529 124.044 120.500 0.025 0.000 2.216 12 R HA 0.355 4.694 4.340 -0.000 0.000 0.332 12 R C 0.093 176.414 176.300 0.035 0.000 1.056 12 R CA -0.331 55.784 56.100 0.025 0.000 0.901 12 R CB 0.826 31.134 30.300 0.014 0.000 1.039 12 R HN 0.456 nan 8.270 nan 0.000 0.456 13 R N 1.939 122.473 120.500 0.056 0.000 2.337 13 R HA 0.142 4.482 4.340 -0.000 0.000 0.319 13 R C -0.616 175.748 176.300 0.105 0.000 0.954 13 R CA -0.506 55.633 56.100 0.067 0.000 0.840 13 R CB 1.854 32.183 30.300 0.048 0.000 1.164 13 R HN 0.528 nan 8.270 nan 0.000 0.472 14 E N 4.489 124.729 120.200 0.067 0.000 2.216 14 E HA 0.346 4.696 4.350 -0.000 0.000 0.279 14 E C -0.941 175.703 176.600 0.074 0.000 0.997 14 E CA -0.447 55.990 56.400 0.062 0.000 0.817 14 E CB 0.915 30.631 29.700 0.025 0.000 1.096 14 E HN 0.393 nan 8.360 nan 0.000 0.393 15 L N 3.017 124.299 121.223 0.098 0.000 2.370 15 L HA 0.336 4.676 4.340 -0.000 0.000 0.266 15 L C -0.702 176.200 176.870 0.054 0.000 1.002 15 L CA -1.088 53.804 54.840 0.087 0.000 0.818 15 L CB 2.066 44.216 42.059 0.152 0.000 1.325 15 L HN 0.526 nan 8.230 nan 0.000 0.418 16 D N 1.909 122.330 120.400 0.035 0.000 2.396 16 D HA 0.360 5.000 4.640 -0.000 0.000 0.225 16 D C -0.958 175.356 176.300 0.024 0.000 1.121 16 D CA -0.128 53.885 54.000 0.020 0.000 0.853 16 D CB 1.407 42.215 40.800 0.014 0.000 1.043 16 D HN 0.038 nan 8.370 nan 0.000 0.500 17 V N 3.270 123.197 119.914 0.021 0.000 2.398 17 V HA 0.631 4.751 4.120 -0.000 0.000 0.286 17 V C 0.783 176.883 176.094 0.011 0.000 1.026 17 V CA -1.122 61.192 62.300 0.023 0.000 0.868 17 V CB 1.128 32.971 31.823 0.033 0.000 0.982 17 V HN 0.715 nan 8.190 nan 0.000 0.443 18 A N 3.683 126.509 122.820 0.011 0.000 2.386 18 A HA 0.340 4.660 4.320 -0.000 0.000 0.248 18 A C 0.155 177.742 177.584 0.005 0.000 1.082 18 A CA -0.472 51.569 52.037 0.007 0.000 0.789 18 A CB 0.016 19.020 19.000 0.007 0.000 1.025 18 A HN 0.831 nan 8.150 nan 0.000 0.490 19 D N 0.469 120.872 120.400 0.004 0.000 2.488 19 D HA 0.352 4.992 4.640 -0.000 0.000 0.238 19 D C 1.308 177.610 176.300 0.004 0.000 1.138 19 D CA 1.933 55.935 54.000 0.004 0.000 0.873 19 D CB 0.579 41.382 40.800 0.005 0.000 1.183 19 D HN 1.142 nan 8.370 nan 0.000 0.458 20 G N 0.834 109.636 108.800 0.004 0.000 2.176 20 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.253 20 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.253 20 G C 0.227 175.130 174.900 0.004 0.000 0.979 20 G CA 0.168 45.271 45.100 0.004 0.000 0.641 20 G HN 0.505 nan 8.290 nan 0.000 0.530 21 V N 2.082 121.999 119.914 0.006 0.000 2.439 21 V HA 0.649 4.769 4.120 -0.000 0.000 0.282 21 V C 1.116 177.216 176.094 0.010 0.000 1.039 21 V CA -0.049 62.256 62.300 0.008 0.000 0.913 21 V CB 1.600 33.430 31.823 0.011 0.000 0.983 21 V HN 0.942 nan 8.190 nan 0.000 0.460 22 S N 4.516 120.223 115.700 0.011 0.000 2.593 22 S HA 0.269 4.739 4.470 -0.000 0.000 0.269 22 S C 0.809 175.428 174.600 0.032 0.000 1.334 22 S CA -0.461 57.747 58.200 0.013 0.000 1.015 22 S CB 0.819 64.024 63.200 0.007 0.000 0.912 22 S HN 0.421 nan 8.310 nan 0.000 0.541 23 L N 1.623 122.869 121.223 0.039 0.000 2.275 23 L HA -0.008 4.332 4.340 -0.000 0.000 0.215 23 L C 2.507 179.462 176.870 0.141 0.000 1.119 23 L CA 1.370 56.276 54.840 0.110 0.000 0.790 23 L CB -0.890 41.197 42.059 0.046 0.000 0.919 23 L HN 0.824 nan 8.230 nan 0.000 0.443 24 M N -0.809 118.825 119.600 0.057 0.000 2.123 24 M HA -0.223 4.257 4.480 -0.000 0.000 0.263 24 M C 2.233 178.528 176.300 -0.008 0.000 1.069 24 M CA 1.698 57.008 55.300 0.017 0.000 1.133 24 M CB -0.506 32.090 32.600 -0.007 0.000 1.356 24 M HN 0.396 nan 8.290 nan 0.000 0.415 25 Q N -0.226 119.574 119.800 0.001 0.000 2.096 25 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 25 Q C 1.904 177.893 176.000 -0.017 0.000 0.982 25 Q CA 2.228 58.026 55.803 -0.008 0.000 0.850 25 Q CB -0.155 28.583 28.738 0.000 0.000 0.901 25 Q HN 0.640 nan 8.270 nan 0.000 0.422 26 A N 0.570 123.392 122.820 0.004 0.000 1.902 26 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 26 A C 2.249 179.769 177.584 -0.106 0.000 1.181 26 A CA 1.645 53.678 52.037 -0.006 0.000 0.623 26 A CB -0.957 18.087 19.000 0.074 0.000 0.818 26 A HN 0.556 nan 8.150 nan 0.000 0.443 27 A N 0.010 122.717 122.820 -0.187 0.000 1.858 27 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 27 A C 2.298 179.734 177.584 -0.246 0.000 1.190 27 A CA 2.360 54.141 52.037 -0.426 0.000 0.617 27 A CB -1.337 17.380 19.000 -0.473 0.000 0.827 27 A HN 1.193 nan 8.150 nan 0.000 0.443 28 V N -2.991 116.840 119.914 -0.138 0.000 2.913 28 V HA -0.044 4.076 4.120 -0.000 0.000 0.260 28 V C 1.704 177.764 176.094 -0.056 0.000 1.098 28 V CA 2.286 64.538 62.300 -0.080 0.000 1.121 28 V CB -0.492 31.306 31.823 -0.043 0.000 0.714 28 V HN 0.315 nan 8.190 nan 0.000 0.487 29 S N 0.953 116.616 115.700 -0.061 0.000 2.575 29 S HA 0.234 4.703 4.470 -0.000 0.000 0.215 29 S C 0.984 175.557 174.600 -0.045 0.000 0.966 29 S CA 0.199 58.375 58.200 -0.039 0.000 0.911 29 S CB -0.287 62.896 63.200 -0.028 0.000 0.780 29 S HN 0.755 nan 8.310 nan 0.000 0.514 30 N N 0.572 119.225 118.700 -0.078 0.000 2.451 30 N HA 0.206 4.946 4.740 -0.000 0.000 0.271 30 N C 0.633 176.094 175.510 -0.082 0.000 1.410 30 N CA 0.391 53.397 53.050 -0.075 0.000 0.884 30 N CB 1.260 39.696 38.487 -0.085 0.000 1.332 30 N HN 0.378 nan 8.380 nan 0.000 0.498 31 G N 1.022 109.789 108.800 -0.054 0.000 2.155 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 0.188 175.060 174.900 -0.047 0.000 0.983 31 G CA -0.254 44.843 45.100 -0.005 0.000 0.676 31 G HN 0.321 nan 8.290 nan 0.000 0.528 32 I N 2.666 123.112 120.570 -0.206 0.000 2.270 32 I HA 0.160 4.330 4.170 -0.000 0.000 0.294 32 I C 1.824 177.734 176.117 -0.345 0.000 1.164 32 I CA -0.760 60.306 61.300 -0.389 0.000 1.680 32 I CB -1.692 35.953 38.000 -0.592 0.000 1.494 32 I HN 0.401 nan 8.210 nan 0.000 0.767 33 Y N 2.691 122.948 120.300 -0.072 0.000 2.384 33 Y HA -0.214 4.336 4.550 -0.000 0.000 0.289 33 Y C 1.519 177.406 175.900 -0.021 0.000 1.152 33 Y CA 0.986 59.066 58.100 -0.034 0.000 1.258 33 Y CB -1.044 37.408 38.460 -0.012 0.000 0.979 33 Y HN 0.485 nan 8.280 nan 0.000 0.549 34 D N 0.575 120.698 120.400 -0.461 0.000 2.363 34 D HA 0.041 4.681 4.640 -0.000 0.000 0.226 34 D C 0.140 176.366 176.300 -0.123 0.000 1.020 34 D CA 0.301 54.197 54.000 -0.173 0.000 0.892 34 D CB -0.313 40.346 40.800 -0.236 0.000 0.900 34 D HN 0.480 nan 8.370 nan 0.000 0.531 35 I N 0.539 121.024 120.570 -0.141 0.000 2.436 35 I HA 0.093 4.263 4.170 -0.000 0.000 0.289 35 I C 0.751 176.819 176.117 -0.082 0.000 1.010 35 I CA -0.795 60.434 61.300 -0.118 0.000 1.098 35 I CB 2.715 40.639 38.000 -0.127 0.000 1.266 35 I HN -0.307 nan 8.210 nan 0.000 0.434 36 V N 3.849 123.705 119.914 -0.097 0.000 2.581 36 V HA 0.158 4.278 4.120 -0.000 0.000 0.240 36 V C 1.466 177.532 176.094 -0.046 0.000 1.054 36 V CA 0.892 63.163 62.300 -0.049 0.000 1.076 36 V CB -0.364 31.400 31.823 -0.098 0.000 0.748 36 V HN 1.105 nan 8.190 nan 0.000 0.474 37 G N 1.341 110.083 108.800 -0.096 0.000 2.295 37 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.287 37 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.287 37 G C 0.444 175.326 174.900 -0.030 0.000 1.055 37 G CA 0.901 45.963 45.100 -0.064 0.000 0.922 37 G HN 0.516 nan 8.290 nan 0.000 0.503 38 D N -0.560 119.816 120.400 -0.041 0.000 2.133 38 D HA -0.196 4.444 4.640 -0.000 0.000 0.192 38 D C 2.716 179.046 176.300 0.049 0.000 1.001 38 D CA 2.487 56.521 54.000 0.057 0.000 0.844 38 D CB -0.441 40.431 40.800 0.120 0.000 0.944 38 D HN 0.950 nan 8.370 nan 0.000 0.447 39 C N -1.533 117.773 119.300 0.010 0.000 2.522 39 C HA 0.528 4.988 4.460 -0.000 0.000 0.271 39 C C 2.046 177.042 174.990 0.010 0.000 1.425 39 C CA 0.412 59.439 59.018 0.016 0.000 1.751 39 C CB -0.778 26.962 27.740 0.001 0.000 1.775 39 C HN 0.517 nan 8.230 nan 0.000 0.557 40 G N -0.090 108.712 108.800 0.004 0.000 2.175 40 G HA2 0.271 4.231 3.960 -0.000 0.000 0.244 40 G HA3 0.271 4.231 3.960 -0.000 0.000 0.244 40 G C 0.980 175.878 174.900 -0.004 0.000 0.982 40 G CA 0.528 45.630 45.100 0.003 0.000 0.641 40 G HN 2.228 nan 8.290 nan 0.000 0.527 41 G N -1.222 107.572 108.800 -0.011 0.000 2.145 41 G HA2 0.192 4.152 3.960 -0.000 0.000 0.176 41 G HA3 0.192 4.152 3.960 -0.000 0.000 0.176 41 G C 0.712 175.606 174.900 -0.011 0.000 1.013 41 G CA 1.196 46.288 45.100 -0.012 0.000 0.689 41 G HN 2.206 nan 8.290 nan 0.000 0.506 42 S N -0.969 114.724 115.700 -0.011 0.000 2.601 42 S HA 0.626 5.096 4.470 -0.000 0.000 0.244 42 S C 1.405 175.996 174.600 -0.014 0.000 1.001 42 S CA 1.080 59.275 58.200 -0.009 0.000 0.984 42 S CB 0.718 63.916 63.200 -0.004 0.000 0.842 42 S HN 2.267 nan 8.310 nan 0.000 0.474 43 A N 0.253 123.061 122.820 -0.021 0.000 2.791 43 A HA -0.156 4.164 4.320 -0.000 0.000 0.292 43 A C 1.124 178.691 177.584 -0.028 0.000 1.487 43 A CA 0.881 52.901 52.037 -0.028 0.000 0.760 43 A CB -2.470 16.517 19.000 -0.023 0.000 1.031 43 A HN 0.731 nan 8.150 nan 0.000 0.503 44 S N -2.331 113.353 115.700 -0.027 0.000 2.603 44 S HA 0.162 4.631 4.470 -0.000 0.000 0.232 44 S C 1.395 175.980 174.600 -0.024 0.000 1.016 44 S CA 0.628 58.817 58.200 -0.018 0.000 0.976 44 S CB 0.246 63.443 63.200 -0.005 0.000 0.921 44 S HN 1.676 nan 8.310 nan 0.000 0.516 45 C N -0.638 118.632 119.300 -0.051 0.000 3.637 45 C HA 0.794 5.253 4.460 -0.000 0.000 0.439 45 C C 1.495 176.399 174.990 -0.143 0.000 1.443 45 C CA 0.217 59.188 59.018 -0.079 0.000 2.037 45 C CB -0.340 27.344 27.740 -0.093 0.000 2.957 45 C HN 0.628 nan 8.230 nan 0.000 0.669 46 A N 1.519 124.254 122.820 -0.142 0.000 2.952 46 A HA -0.197 4.123 4.320 -0.000 0.000 0.252 46 A C 1.104 178.551 177.584 -0.228 0.000 1.323 46 A CA 1.651 53.587 52.037 -0.168 0.000 0.957 46 A CB -2.837 16.069 19.000 -0.158 0.000 1.130 46 A HN 1.723 nan 8.150 nan 0.000 0.799 47 T N -3.445 110.930 114.554 -0.298 0.000 3.223 47 T HA 0.347 4.697 4.350 -0.000 0.000 0.259 47 T C 0.896 175.449 174.700 -0.246 0.000 1.015 47 T CA 0.736 62.591 62.100 -0.409 0.000 0.908 47 T CB -0.979 67.432 68.868 -0.761 0.000 1.054 47 T HN 1.736 nan 8.240 nan 0.000 0.567 48 C N -0.315 118.899 119.300 -0.144 0.000 2.969 48 C HA 0.437 4.897 4.460 -0.000 0.000 0.260 48 C C 0.708 175.673 174.990 -0.041 0.000 1.618 48 C CA -1.367 57.598 59.018 -0.089 0.000 1.774 48 C CB -2.269 25.430 27.740 -0.067 0.000 3.063 48 C HN 0.716 nan 8.230 nan 0.000 0.506 49 H N 1.762 120.722 119.070 -0.183 0.000 3.034 49 H HA 0.412 4.968 4.556 -0.000 0.000 0.324 49 H C -0.123 175.040 175.328 -0.276 0.000 1.015 49 H CA 1.290 57.207 56.048 -0.219 0.000 1.429 49 H CB 0.936 30.557 29.762 -0.235 0.000 1.429 49 H HN 0.617 nan 8.280 nan 0.000 0.585 50 V N 3.068 122.792 119.914 -0.317 0.000 3.188 50 V HA 0.364 4.484 4.120 -0.000 0.000 0.305 50 V C -1.719 174.078 176.094 -0.494 0.000 1.232 50 V CA -1.138 60.877 62.300 -0.474 0.000 1.043 50 V CB 1.711 33.428 31.823 -0.178 0.000 1.068 50 V HN 0.665 nan 8.190 nan 0.000 0.439 51 Y N 0.896 121.121 120.300 -0.126 0.000 2.369 51 Y HA 0.677 5.227 4.550 -0.000 0.000 0.337 51 Y C 0.266 176.141 175.900 -0.042 0.000 0.961 51 Y CA -0.992 57.072 58.100 -0.060 0.000 1.186 51 Y CB 1.870 40.291 38.460 -0.064 0.000 1.139 51 Y HN 0.538 nan 8.280 nan 0.000 0.494 52 V N 4.122 124.103 119.914 0.112 0.000 2.530 52 V HA -0.025 4.095 4.120 -0.000 0.000 0.282 52 V C 0.490 176.642 176.094 0.098 0.000 1.048 52 V CA -0.850 61.487 62.300 0.061 0.000 0.997 52 V CB 0.731 32.586 31.823 0.054 0.000 0.987 52 V HN 0.770 nan 8.190 nan 0.000 0.477 53 N N 4.198 122.956 118.700 0.097 0.000 2.412 53 N HA -0.046 4.694 4.740 -0.000 0.000 0.258 53 N C 1.013 176.629 175.510 0.178 0.000 1.236 53 N CA -0.139 52.997 53.050 0.144 0.000 0.882 53 N CB 0.866 39.469 38.487 0.193 0.000 1.066 53 N HN 0.625 nan 8.380 nan 0.000 0.465 54 E N 2.785 123.045 120.200 0.100 0.000 2.455 54 E HA -0.139 4.211 4.350 -0.000 0.000 0.202 54 E C 1.047 177.656 176.600 0.015 0.000 1.045 54 E CA 0.455 56.889 56.400 0.057 0.000 0.872 54 E CB -0.108 29.607 29.700 0.024 0.000 0.792 54 E HN 0.657 nan 8.360 nan 0.000 0.542 55 A N -0.722 122.099 122.820 0.003 0.000 2.169 55 A HA 0.040 4.360 4.320 -0.000 0.000 0.212 55 A C 1.230 178.530 177.584 -0.473 0.000 1.153 55 A CA 0.342 52.232 52.037 -0.246 0.000 0.756 55 A CB -0.093 18.698 19.000 -0.348 0.000 0.813 55 A HN 0.132 nan 8.150 nan 0.000 0.471 56 F N -1.222 118.718 119.950 -0.017 0.000 2.767 56 F HA 0.063 4.590 4.527 -0.000 0.000 0.323 56 F C 2.296 178.087 175.800 -0.014 0.000 1.091 56 F CA 0.702 58.691 58.000 -0.019 0.000 1.192 56 F CB -0.242 38.740 39.000 -0.030 0.000 1.056 56 F HN 0.180 nan 8.300 nan 0.000 0.571 57 T N -1.816 112.825 114.554 0.145 0.000 2.803 57 T HA -0.231 4.119 4.350 -0.000 0.000 0.269 57 T C 1.449 176.184 174.700 0.058 0.000 1.052 57 T CA 1.789 63.944 62.100 0.091 0.000 1.136 57 T CB -0.396 68.513 68.868 0.068 0.000 0.864 57 T HN 0.417 nan 8.240 nan 0.000 0.467 58 D N 0.767 121.189 120.400 0.036 0.000 2.350 58 D HA 0.021 4.661 4.640 -0.000 0.000 0.213 58 D C 1.622 177.935 176.300 0.021 0.000 1.031 58 D CA 0.130 54.141 54.000 0.018 0.000 0.861 58 D CB -0.138 40.660 40.800 -0.003 0.000 0.926 58 D HN 0.365 nan 8.370 nan 0.000 0.520 59 K N 0.555 120.980 120.400 0.042 0.000 2.361 59 K HA 0.091 4.411 4.320 -0.000 0.000 0.196 59 K C 0.946 177.583 176.600 0.061 0.000 1.039 59 K CA 0.168 56.486 56.287 0.051 0.000 1.001 59 K CB 1.127 33.679 32.500 0.086 0.000 0.795 59 K HN 0.146 nan 8.250 nan 0.000 0.495 60 V N 0.339 120.292 119.914 0.064 0.000 2.617 60 V HA 0.387 4.507 4.120 -0.000 0.000 0.298 60 V C -2.700 173.412 176.094 0.030 0.000 1.048 60 V CA -2.804 59.524 62.300 0.045 0.000 0.964 60 V CB 0.986 32.835 31.823 0.043 0.000 1.004 60 V HN -0.104 nan 8.190 nan 0.000 0.466 61 P HA 0.261 nan 4.420 nan 0.000 0.265 61 P C 0.084 177.393 177.300 0.014 0.000 1.187 61 P CA 0.476 63.585 63.100 0.015 0.000 0.766 61 P CB 0.316 32.022 31.700 0.011 0.000 0.820 62 A N 3.228 126.055 122.820 0.013 0.000 2.466 62 A HA 0.421 4.741 4.320 -0.000 0.000 0.238 62 A C 0.580 178.170 177.584 0.009 0.000 1.074 62 A CA 0.091 52.136 52.037 0.012 0.000 0.774 62 A CB -0.343 18.663 19.000 0.010 0.000 1.015 62 A HN 0.631 nan 8.150 nan 0.000 0.498 63 A N 2.339 125.165 122.820 0.009 0.000 2.520 63 A HA 0.411 4.731 4.320 -0.000 0.000 0.245 63 A C 0.656 178.241 177.584 0.001 0.000 1.072 63 A CA 0.081 52.120 52.037 0.004 0.000 0.761 63 A CB -0.534 18.468 19.000 0.003 0.000 1.004 63 A HN 1.142 nan 8.150 nan 0.000 0.499 64 N N 1.407 120.106 118.700 -0.001 0.000 2.364 64 N HA 0.163 4.903 4.740 -0.000 0.000 0.264 64 N C 0.549 176.057 175.510 -0.004 0.000 1.263 64 N CA -0.066 52.983 53.050 -0.002 0.000 0.959 64 N CB 0.205 38.690 38.487 -0.002 0.000 1.204 64 N HN 0.580 nan 8.380 nan 0.000 0.550 65 E N -0.541 119.657 120.200 -0.004 0.000 2.160 65 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 65 E C 1.814 178.409 176.600 -0.008 0.000 0.991 65 E CA 1.216 57.613 56.400 -0.005 0.000 0.810 65 E CB -0.088 29.610 29.700 -0.003 0.000 0.742 65 E HN 0.632 nan 8.360 nan 0.000 0.466 66 R N 0.159 120.654 120.500 -0.009 0.000 2.066 66 R HA -0.121 4.219 4.340 -0.000 0.000 0.232 66 R C 2.311 178.600 176.300 -0.018 0.000 1.131 66 R CA 1.667 57.760 56.100 -0.012 0.000 0.955 66 R CB -0.201 30.093 30.300 -0.010 0.000 0.851 66 R HN 0.217 nan 8.270 nan 0.000 0.432 67 E N 0.444 120.634 120.200 -0.017 0.000 2.077 67 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 67 E C 1.971 178.554 176.600 -0.027 0.000 0.989 67 E CA 1.511 57.897 56.400 -0.024 0.000 0.800 67 E CB -0.097 29.592 29.700 -0.018 0.000 0.746 67 E HN 0.415 nan 8.360 nan 0.000 0.452 68 I N 0.680 121.239 120.570 -0.018 0.000 2.163 68 I HA -0.229 3.941 4.170 -0.000 0.000 0.243 68 I C 2.550 178.653 176.117 -0.023 0.000 1.085 68 I CA 1.336 62.625 61.300 -0.017 0.000 1.347 68 I CB -0.580 37.415 38.000 -0.009 0.000 1.044 68 I HN 0.266 nan 8.210 nan 0.000 0.408 69 G N 0.340 109.127 108.800 -0.021 0.000 2.402 69 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.216 69 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.216 69 G C 1.614 176.495 174.900 -0.031 0.000 1.162 69 G CA 0.673 45.760 45.100 -0.021 0.000 0.777 69 G HN 0.202 nan 8.290 nan 0.000 0.539 70 M N 0.368 119.944 119.600 -0.038 0.000 2.229 70 M HA 0.235 4.715 4.480 -0.000 0.000 0.264 70 M C 2.231 178.482 176.300 -0.082 0.000 1.063 70 M CA 0.945 56.213 55.300 -0.053 0.000 1.114 70 M CB -0.461 32.107 32.600 -0.053 0.000 1.387 70 M HN 0.148 nan 8.290 nan 0.000 0.420 71 L N -0.256 120.915 121.223 -0.087 0.000 2.187 71 L HA -0.195 4.145 4.340 -0.000 0.000 0.213 71 L C 2.090 178.885 176.870 -0.124 0.000 1.100 71 L CA 0.870 55.631 54.840 -0.133 0.000 0.765 71 L CB -0.765 41.235 42.059 -0.098 0.000 0.904 71 L HN 0.271 nan 8.230 nan 0.000 0.437 72 E N -0.264 119.892 120.200 -0.074 0.000 2.333 72 E HA -0.146 4.204 4.350 -0.000 0.000 0.198 72 E C 2.096 178.663 176.600 -0.055 0.000 1.007 72 E CA 1.311 57.679 56.400 -0.052 0.000 0.845 72 E CB -0.038 29.644 29.700 -0.030 0.000 0.766 72 E HN 0.546 nan 8.360 nan 0.000 0.507 73 S N -0.152 115.506 115.700 -0.071 0.000 2.556 73 S HA 0.062 4.532 4.470 -0.000 0.000 0.216 73 S C 1.070 175.620 174.600 -0.083 0.000 0.970 73 S CA -0.170 57.996 58.200 -0.057 0.000 0.912 73 S CB -0.573 62.602 63.200 -0.042 0.000 0.790 73 S HN 0.037 nan 8.310 nan 0.000 0.504 74 V N 1.618 121.440 119.914 -0.153 0.000 2.901 74 V HA 0.268 4.388 4.120 -0.000 0.000 0.307 74 V C 1.519 177.573 176.094 -0.066 0.000 1.084 74 V CA 0.444 62.626 62.300 -0.197 0.000 1.184 74 V CB -0.062 31.446 31.823 -0.524 0.000 0.941 74 V HN 0.513 nan 8.190 nan 0.000 0.493 75 T N 0.686 115.234 114.554 -0.009 0.000 3.054 75 T HA 0.419 4.769 4.350 -0.000 0.000 0.259 75 T C 0.846 175.596 174.700 0.082 0.000 1.092 75 T CA 0.510 62.636 62.100 0.044 0.000 1.121 75 T CB -0.022 68.883 68.868 0.063 0.000 0.912 75 T HN 1.463 nan 8.240 nan 0.000 0.489 76 A N 1.176 124.079 122.820 0.139 0.000 2.240 76 A HA 0.515 4.835 4.320 -0.000 0.000 0.292 76 A C 0.186 177.917 177.584 0.244 0.000 1.121 76 A CA -0.733 51.418 52.037 0.190 0.000 0.851 76 A CB 0.224 19.357 19.000 0.222 0.000 1.167 76 A HN 0.494 nan 8.150 nan 0.000 0.503 77 E N -0.432 119.930 120.200 0.271 0.000 2.480 77 E HA 0.143 4.492 4.350 -0.000 0.000 0.258 77 E C -1.012 175.814 176.600 0.377 0.000 0.984 77 E CA -0.222 56.325 56.400 0.245 0.000 0.930 77 E CB 0.260 30.063 29.700 0.172 0.000 0.936 77 E HN 0.442 nan 8.360 nan 0.000 0.466 78 L N 5.478 126.838 121.223 0.229 0.000 2.281 78 L HA 0.279 4.619 4.340 -0.000 0.000 0.285 78 L C -0.736 176.261 176.870 0.212 0.000 1.074 78 L CA 0.325 55.295 54.840 0.217 0.000 0.817 78 L CB 0.600 42.699 42.059 0.065 0.000 1.168 78 L HN 0.444 nan 8.230 nan 0.000 0.434 79 K N 5.088 125.669 120.400 0.302 0.000 2.306 79 K HA 0.516 4.835 4.320 -0.000 0.000 0.236 79 K C -1.980 174.710 176.600 0.149 0.000 1.013 79 K CA -1.614 54.775 56.287 0.170 0.000 0.857 79 K CB 1.190 33.740 32.500 0.084 0.000 1.214 79 K HN 0.248 nan 8.250 nan 0.000 0.449 80 P HA -0.158 nan 4.420 nan 0.000 0.218 80 P C 0.251 177.607 177.300 0.093 0.000 1.148 80 P CA 1.265 64.407 63.100 0.071 0.000 0.822 80 P CB 0.097 31.822 31.700 0.041 0.000 0.784 81 N N -1.923 116.853 118.700 0.127 0.000 2.276 81 N HA 0.043 4.783 4.740 -0.000 0.000 0.212 81 N C -0.265 175.373 175.510 0.213 0.000 1.127 81 N CA 0.055 53.191 53.050 0.143 0.000 0.834 81 N CB -0.504 38.057 38.487 0.122 0.000 1.014 81 N HN -0.150 nan 8.380 nan 0.000 0.491 82 S N 1.287 117.148 115.700 0.269 0.000 2.549 82 S HA 0.316 4.786 4.470 -0.000 0.000 0.279 82 S C 0.114 174.803 174.600 0.149 0.000 1.321 82 S CA -0.298 58.081 58.200 0.298 0.000 1.054 82 S CB 0.777 64.212 63.200 0.392 0.000 0.899 82 S HN 0.236 nan 8.310 nan 0.000 0.497 83 R N 1.615 122.189 120.500 0.123 0.000 2.774 83 R HA 0.416 4.756 4.340 -0.000 0.000 0.272 83 R C -1.284 175.043 176.300 0.045 0.000 1.000 83 R CA -0.743 55.390 56.100 0.055 0.000 0.906 83 R CB 1.008 31.327 30.300 0.031 0.000 1.227 83 R HN 0.531 nan 8.270 nan 0.000 0.468 84 L N 2.260 123.485 121.223 0.003 0.000 2.268 84 L HA 0.205 4.545 4.340 -0.000 0.000 0.289 84 L C 1.680 178.542 176.870 -0.013 0.000 1.064 84 L CA -0.604 54.227 54.840 -0.015 0.000 0.824 84 L CB 0.851 42.887 42.059 -0.038 0.000 1.202 84 L HN 0.855 nan 8.230 nan 0.000 0.433 85 C N -0.539 118.754 119.300 -0.012 0.000 2.466 85 C HA -0.089 4.371 4.460 -0.000 0.000 0.283 85 C C 2.521 177.510 174.990 -0.003 0.000 1.472 85 C CA -0.027 58.987 59.018 -0.007 0.000 1.765 85 C CB -1.998 25.747 27.740 0.007 0.000 1.724 85 C HN 0.993 nan 8.230 nan 0.000 0.560 86 C N -0.848 118.445 119.300 -0.011 0.000 2.472 86 C HA 0.074 4.534 4.460 -0.000 0.000 0.278 86 C C 2.287 177.272 174.990 -0.008 0.000 1.447 86 C CA 0.442 59.454 59.018 -0.010 0.000 1.773 86 C CB -1.266 26.463 27.740 -0.018 0.000 1.793 86 C HN 0.656 nan 8.230 nan 0.000 0.544 87 Q N 0.795 120.589 119.800 -0.009 0.000 2.360 87 Q HA 0.414 4.754 4.340 -0.000 0.000 0.202 87 Q C 0.293 176.290 176.000 -0.005 0.000 0.915 87 Q CA 0.387 56.186 55.803 -0.007 0.000 0.943 87 Q CB 0.332 29.065 28.738 -0.008 0.000 1.064 87 Q HN 0.752 nan 8.270 nan 0.000 0.511 88 I N 1.934 122.500 120.570 -0.007 0.000 2.354 88 I HA 0.227 4.397 4.170 -0.000 0.000 0.286 88 I C -0.467 175.644 176.117 -0.009 0.000 1.007 88 I CA -0.672 60.622 61.300 -0.010 0.000 1.167 88 I CB 1.104 39.090 38.000 -0.024 0.000 1.320 88 I HN -0.180 nan 8.210 nan 0.000 0.458 89 I N 6.356 126.923 120.570 -0.005 0.000 2.331 89 I HA 0.259 4.429 4.170 -0.000 0.000 0.292 89 I C 0.341 176.454 176.117 -0.007 0.000 0.998 89 I CA -0.718 60.580 61.300 -0.003 0.000 1.267 89 I CB 1.264 39.264 38.000 0.001 0.000 1.386 89 I HN 0.559 nan 8.210 nan 0.000 0.476 90 M N 6.625 126.220 119.600 -0.009 0.000 2.245 90 M HA 0.270 4.750 4.480 -0.000 0.000 0.344 90 M C 0.169 176.466 176.300 -0.005 0.000 1.170 90 M CA 0.547 55.838 55.300 -0.015 0.000 1.135 90 M CB 0.372 32.963 32.600 -0.015 0.000 1.574 90 M HN 0.837 nan 8.290 nan 0.000 0.452 91 T N 1.809 116.362 114.554 -0.003 0.000 2.816 91 T HA 0.605 4.955 4.350 -0.000 0.000 0.299 91 T C -2.606 172.100 174.700 0.010 0.000 1.230 91 T CA -1.340 60.763 62.100 0.006 0.000 1.007 91 T CB 1.313 70.189 68.868 0.012 0.000 1.289 91 T HN 0.414 nan 8.240 nan 0.000 0.508 92 P HA 0.006 nan 4.420 nan 0.000 0.218 92 P C 1.081 178.400 177.300 0.031 0.000 1.149 92 P CA 0.966 64.076 63.100 0.017 0.000 0.817 92 P CB 0.053 31.762 31.700 0.015 0.000 0.785 93 E N -0.814 119.407 120.200 0.035 0.000 2.265 93 E HA -0.092 4.258 4.350 -0.000 0.000 0.196 93 E C 1.427 178.083 176.600 0.094 0.000 0.996 93 E CA 0.828 57.259 56.400 0.051 0.000 0.832 93 E CB -0.790 28.934 29.700 0.041 0.000 0.756 93 E HN 0.286 nan 8.360 nan 0.000 0.491 94 L N 0.461 121.732 121.223 0.081 0.000 2.628 94 L HA 0.146 4.486 4.340 -0.000 0.000 0.229 94 L C 0.286 177.183 176.870 0.044 0.000 1.137 94 L CA -0.413 54.490 54.840 0.105 0.000 0.909 94 L CB -0.099 41.971 42.059 0.019 0.000 1.137 94 L HN -0.003 nan 8.230 nan 0.000 0.470 95 D N 0.733 121.167 120.400 0.056 0.000 2.531 95 D HA 0.200 4.840 4.640 -0.000 0.000 0.239 95 D C 1.316 177.646 176.300 0.050 0.000 1.144 95 D CA 1.571 55.585 54.000 0.023 0.000 0.869 95 D CB 0.552 41.373 40.800 0.035 0.000 1.160 95 D HN 0.308 nan 8.370 nan 0.000 0.484 96 G N 3.370 112.134 108.800 -0.060 0.000 2.176 96 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.232 96 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.232 96 G C 0.615 175.276 174.900 -0.398 0.000 0.986 96 G CA -0.076 44.986 45.100 -0.063 0.000 0.643 96 G HN 0.717 nan 8.290 nan 0.000 0.522 97 I N 1.512 121.581 120.570 -0.835 0.000 2.845 97 I HA 0.318 4.488 4.170 -0.000 0.000 0.296 97 I C 0.242 175.859 176.117 -0.833 0.000 1.216 97 I CA 0.129 60.479 61.300 -1.584 0.000 1.438 97 I CB 0.595 37.988 38.000 -1.011 0.000 1.342 97 I HN -0.018 nan 8.210 nan 0.000 0.577 98 V N 7.982 127.474 119.914 -0.704 0.000 2.495 98 V HA 0.458 4.578 4.120 -0.000 0.000 0.298 98 V C -0.346 175.596 176.094 -0.252 0.000 1.031 98 V CA -0.515 61.584 62.300 -0.335 0.000 0.871 98 V CB 1.655 33.399 31.823 -0.132 0.000 0.988 98 V HN 0.603 nan 8.190 nan 0.000 0.432 99 V N 0.864 120.626 119.914 -0.255 0.000 2.656 99 V HA 0.739 4.859 4.120 -0.000 0.000 0.307 99 V C -1.018 175.029 176.094 -0.078 0.000 1.051 99 V CA -0.734 61.468 62.300 -0.163 0.000 0.893 99 V CB 2.059 33.745 31.823 -0.228 0.000 0.999 99 V HN 0.767 nan 8.190 nan 0.000 0.426 100 D N 2.946 123.353 120.400 0.012 0.000 2.193 100 D HA 0.614 5.254 4.640 -0.000 0.000 0.244 100 D C -0.353 175.979 176.300 0.053 0.000 1.064 100 D CA -0.151 53.889 54.000 0.068 0.000 0.845 100 D CB 2.059 42.933 40.800 0.124 0.000 1.148 100 D HN 0.646 nan 8.370 nan 0.000 0.464 101 V N 4.610 124.540 119.914 0.026 0.000 2.439 101 V HA 0.387 4.507 4.120 -0.000 0.000 0.282 101 V C -1.747 174.359 176.094 0.021 0.000 1.039 101 V CA -1.553 60.713 62.300 -0.057 0.000 0.913 101 V CB 1.143 32.939 31.823 -0.045 0.000 0.983 101 V HN 0.520 nan 8.190 nan 0.000 0.460 102 P HA 0.112 nan 4.420 nan 0.000 0.274 102 P C -0.163 177.167 177.300 0.051 0.000 1.260 102 P CA -0.137 63.005 63.100 0.071 0.000 0.793 102 P CB 0.751 32.363 31.700 -0.147 0.000 1.048 103 D N -0.855 119.519 120.400 -0.042 0.000 2.363 103 D HA -0.048 4.592 4.640 -0.000 0.000 0.226 103 D C 0.630 176.907 176.300 -0.039 0.000 1.020 103 D CA 0.538 54.447 54.000 -0.153 0.000 0.892 103 D CB -0.068 40.427 40.800 -0.510 0.000 0.900 103 D HN 0.503 nan 8.370 nan 0.000 0.531 104 R N -2.187 118.310 120.500 -0.005 0.000 2.663 104 R HA 0.374 4.714 4.340 -0.000 0.000 0.267 104 R C -0.473 175.833 176.300 0.010 0.000 1.038 104 R CA -0.807 55.313 56.100 0.034 0.000 0.886 104 R CB 0.760 31.093 30.300 0.054 0.000 1.249 104 R HN -0.264 nan 8.270 nan 0.000 0.463 105 Q N 0.271 120.056 119.800 -0.025 0.000 2.342 105 Q HA 0.189 4.529 4.340 -0.000 0.000 0.261 105 Q C -0.396 175.448 176.000 -0.259 0.000 0.841 105 Q CA 0.673 56.362 55.803 -0.190 0.000 0.969 105 Q CB 0.737 29.262 28.738 -0.355 0.000 1.136 105 Q HN 0.557 nan 8.270 nan 0.000 0.528 106 W N 0.000 121.314 121.300 0.024 0.000 2.388 106 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 106 W CA 0.000 57.355 57.345 0.016 0.000 1.226 106 W CB 0.000 29.468 29.460 0.013 0.000 1.126 106 W HN 0.000 nan 8.180 nan 0.000 0.535