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 3huz_1_0 DATA FIRST_RESID 2 DATA SEQUENCE AHKKGLGSTR NGRDSQAKRL GVKRYEGQVV RAGNILVRQR GTRFKPGKNV DATA SEQUENCE GMGRDFTLFA LVDGVVEFQD RGRLGRYVHV RPLA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.568 177.584 -0.027 0.000 1.274 2 A CA 0.000 52.009 52.037 -0.047 0.000 0.836 2 A CB 0.000 19.019 19.000 0.032 0.000 0.831 3 H N 2.252 121.321 119.070 -0.000 0.000 2.800 3 H HA 0.667 5.223 4.556 0.000 0.000 0.291 3 H C 0.036 175.364 175.328 -0.000 0.000 1.076 3 H CA 0.158 56.206 56.048 -0.000 0.000 1.452 3 H CB 0.300 30.062 29.762 -0.000 0.000 1.461 3 H HN 0.611 nan 8.280 nan 0.000 0.488 4 K N 2.608 123.037 120.400 0.048 0.000 2.646 4 K HA 0.445 4.765 4.320 -0.000 0.000 0.270 4 K C 0.004 176.636 176.600 0.055 0.000 1.026 4 K CA -1.265 55.032 56.287 0.017 0.000 1.043 4 K CB 0.642 33.145 32.500 0.004 0.000 1.383 4 K HN 0.283 nan 8.250 nan 0.000 0.513 5 K N -0.291 120.129 120.400 0.032 0.000 2.400 5 K HA 0.373 4.693 4.320 -0.000 0.000 0.249 5 K C -0.248 176.366 176.600 0.024 0.000 1.069 5 K CA -0.775 55.532 56.287 0.034 0.000 0.965 5 K CB 1.374 33.890 32.500 0.027 0.000 1.365 5 K HN 0.848 nan 8.250 nan 0.000 0.539 6 G N 2.057 110.869 108.800 0.019 0.000 2.504 6 G HA2 0.458 4.418 3.960 -0.000 0.000 0.326 6 G HA3 0.458 4.418 3.960 -0.000 0.000 0.326 6 G C -0.283 174.623 174.900 0.010 0.000 1.073 6 G CA -0.456 44.652 45.100 0.014 0.000 1.030 6 G HN 0.310 nan 8.290 nan 0.000 0.448 7 L N 3.125 124.353 121.223 0.008 0.000 2.314 7 L HA 0.586 4.926 4.340 -0.000 0.000 0.275 7 L C 1.054 177.927 176.870 0.005 0.000 1.068 7 L CA -1.068 53.776 54.840 0.006 0.000 0.894 7 L CB 0.420 42.482 42.059 0.005 0.000 1.275 7 L HN 0.426 nan 8.230 nan 0.000 0.432 8 G N 1.753 110.556 108.800 0.004 0.000 2.492 8 G HA2 0.128 4.088 3.960 -0.000 0.000 0.308 8 G HA3 0.128 4.088 3.960 -0.000 0.000 0.308 8 G C -0.105 174.796 174.900 0.003 0.000 1.323 8 G CA -0.010 45.092 45.100 0.004 0.000 1.132 8 G HN 0.612 nan 8.290 nan 0.000 0.630 9 S N -2.179 113.523 115.700 0.002 0.000 2.600 9 S HA 0.727 5.197 4.470 -0.000 0.000 0.300 9 S C 0.239 174.840 174.600 0.002 0.000 1.087 9 S CA -0.076 58.126 58.200 0.002 0.000 0.965 9 S CB 1.377 64.578 63.200 0.002 0.000 1.089 9 S HN 1.049 nan 8.310 nan 0.000 0.496 10 T N 0.715 115.269 114.554 0.001 0.000 2.936 10 T HA 0.559 4.909 4.350 -0.000 0.000 0.282 10 T C 0.399 175.100 174.700 0.001 0.000 1.003 10 T CA -0.934 61.166 62.100 0.001 0.000 1.005 10 T CB 0.961 69.829 68.868 0.001 0.000 1.097 10 T HN 0.655 nan 8.240 nan 0.000 0.532 11 R N 0.153 120.654 120.500 0.001 0.000 2.577 11 R HA 0.304 4.644 4.340 -0.000 0.000 0.344 11 R C 0.122 176.423 176.300 0.001 0.000 1.037 11 R CA -0.225 55.875 56.100 0.001 0.000 1.102 11 R CB 0.039 30.340 30.300 0.001 0.000 1.313 11 R HN 0.659 nan 8.270 nan 0.000 0.561 12 N N -0.541 118.160 118.700 0.001 0.000 3.084 12 N HA 0.348 5.088 4.740 -0.000 0.000 0.336 12 N C 0.521 176.031 175.510 0.000 0.000 1.391 12 N CA -0.151 52.899 53.050 0.000 0.000 0.712 12 N CB 0.612 39.099 38.487 0.000 0.000 1.248 12 N HN -0.008 nan 8.380 nan 0.000 0.545 13 G N 0.015 108.815 108.800 0.000 0.000 2.143 13 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.248 13 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.248 13 G C -0.298 174.602 174.900 0.000 0.000 0.991 13 G CA 0.119 45.219 45.100 0.000 0.000 0.689 13 G HN 0.346 nan 8.290 nan 0.000 0.522 14 R N -0.098 120.402 120.500 0.000 0.000 2.532 14 R HA 0.697 5.037 4.340 -0.000 0.000 0.295 14 R C -0.355 175.945 176.300 0.000 0.000 0.968 14 R CA -0.520 55.580 56.100 0.000 0.000 0.916 14 R CB 1.591 31.891 30.300 0.000 0.000 1.124 14 R HN 0.258 nan 8.270 nan 0.000 0.463 15 D N -0.441 119.959 120.400 0.000 0.000 3.057 15 D HA 0.456 5.096 4.640 -0.000 0.000 0.328 15 D C -1.394 174.906 176.300 0.000 0.000 1.317 15 D CA -0.344 53.656 54.000 0.000 0.000 0.973 15 D CB 1.880 42.679 40.800 -0.000 0.000 1.424 15 D HN 0.366 nan 8.370 nan 0.000 0.569 16 S N -0.005 115.695 115.700 0.000 0.000 2.575 16 S HA 0.344 4.814 4.470 -0.000 0.000 0.278 16 S C -0.789 173.811 174.600 -0.000 0.000 1.139 16 S CA -1.019 57.181 58.200 0.000 0.000 0.954 16 S CB 1.580 64.780 63.200 0.001 0.000 1.054 16 S HN 0.494 nan 8.310 nan 0.000 0.483 17 Q N 1.456 121.256 119.800 -0.001 0.000 2.410 17 Q HA 0.211 4.551 4.340 -0.000 0.000 0.329 17 Q C 0.119 176.118 176.000 -0.001 0.000 1.211 17 Q CA 0.063 55.865 55.803 -0.001 0.000 1.015 17 Q CB 0.116 28.853 28.738 -0.002 0.000 1.276 17 Q HN 0.754 nan 8.270 nan 0.000 0.436 18 A N 1.767 124.586 122.820 -0.002 0.000 2.425 18 A HA 0.167 4.487 4.320 -0.000 0.000 0.249 18 A C 0.178 177.760 177.584 -0.003 0.000 1.084 18 A CA -0.465 51.571 52.037 -0.002 0.000 0.781 18 A CB 0.532 19.531 19.000 -0.002 0.000 1.019 18 A HN 0.738 nan 8.150 nan 0.000 0.490 19 K N 0.359 120.757 120.400 -0.003 0.000 2.323 19 K HA 0.149 4.469 4.320 -0.000 0.000 0.197 19 K C 0.221 176.816 176.600 -0.008 0.000 1.043 19 K CA 0.407 56.691 56.287 -0.004 0.000 0.997 19 K CB 0.053 32.552 32.500 -0.001 0.000 0.807 19 K HN 0.738 nan 8.250 nan 0.000 0.497 20 R N 0.546 121.042 120.500 -0.008 0.000 3.201 20 R HA -0.160 4.180 4.340 -0.000 0.000 0.254 20 R C -0.536 175.753 176.300 -0.018 0.000 0.978 20 R CA 0.115 56.209 56.100 -0.010 0.000 0.661 20 R CB -2.421 27.873 30.300 -0.010 0.000 1.170 20 R HN 0.108 nan 8.270 nan 0.000 0.430 21 L N -0.233 120.979 121.223 -0.018 0.000 2.777 21 L HA 0.642 4.982 4.340 -0.000 0.000 0.195 21 L C 1.587 178.430 176.870 -0.046 0.000 1.190 21 L CA 0.242 55.065 54.840 -0.030 0.000 0.933 21 L CB 0.129 42.175 42.059 -0.022 0.000 1.758 21 L HN 0.558 nan 8.230 nan 0.000 0.515 22 G N -1.072 107.684 108.800 -0.074 0.000 2.660 22 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.247 22 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.247 22 G C -0.953 173.834 174.900 -0.188 0.000 1.328 22 G CA -0.694 44.339 45.100 -0.111 0.000 0.884 22 G HN 0.422 nan 8.290 nan 0.000 0.531 23 V N 1.636 121.409 119.914 -0.234 0.000 2.470 23 V HA 0.319 4.439 4.120 -0.000 0.000 0.276 23 V C 1.047 176.891 176.094 -0.416 0.000 1.040 23 V CA 0.276 62.369 62.300 -0.344 0.000 1.008 23 V CB 1.398 33.020 31.823 -0.335 0.000 0.990 23 V HN 0.673 nan 8.190 nan 0.000 0.477 24 K N 3.977 124.178 120.400 -0.331 0.000 2.374 24 K HA 0.282 4.602 4.320 -0.000 0.000 0.196 24 K C 0.321 176.712 176.600 -0.348 0.000 1.023 24 K CA 0.020 56.133 56.287 -0.291 0.000 1.103 24 K CB 0.323 32.735 32.500 -0.146 0.000 0.848 24 K HN 0.383 nan 8.250 nan 0.000 0.528 25 R N 0.287 120.527 120.500 -0.435 0.000 2.518 25 R HA 0.291 4.631 4.340 -0.000 0.000 0.287 25 R C -1.117 175.049 176.300 -0.223 0.000 1.135 25 R CA -0.588 55.336 56.100 -0.294 0.000 0.967 25 R CB 0.553 30.784 30.300 -0.114 0.000 1.212 25 R HN -0.023 nan 8.270 nan 0.000 0.422 26 Y N 0.342 120.745 120.300 0.172 0.000 2.432 26 Y HA 0.280 4.830 4.550 0.000 0.000 0.322 26 Y C 1.218 177.209 175.900 0.151 0.000 1.246 26 Y CA -0.854 57.438 58.100 0.319 0.000 1.268 26 Y CB 0.875 39.472 38.460 0.230 0.000 1.276 26 Y HN 0.483 nan 8.280 nan 0.000 0.499 27 E N 0.625 121.070 120.200 0.408 0.000 2.534 27 E HA 0.126 4.476 4.350 -0.000 0.000 0.264 27 E C 0.887 177.520 176.600 0.055 0.000 0.981 27 E CA 1.310 57.719 56.400 0.016 0.000 0.948 27 E CB -0.007 29.794 29.700 0.168 0.000 0.934 27 E HN 0.853 nan 8.360 nan 0.000 0.459 28 G N 3.190 111.977 108.800 -0.021 0.000 2.198 28 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.260 28 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.260 28 G C -0.036 174.877 174.900 0.022 0.000 1.025 28 G CA 0.607 45.713 45.100 0.009 0.000 0.769 28 G HN 0.557 nan 8.290 nan 0.000 0.507 29 Q N 0.098 119.904 119.800 0.009 0.000 2.368 29 Q HA 0.520 4.860 4.340 -0.000 0.000 0.263 29 Q C 0.743 176.741 176.000 -0.004 0.000 1.009 29 Q CA -0.710 55.107 55.803 0.022 0.000 0.818 29 Q CB 1.759 30.525 28.738 0.046 0.000 1.239 29 Q HN 0.776 nan 8.270 nan 0.000 0.464 30 V N 2.298 122.213 119.914 0.003 0.000 2.617 30 V HA 0.322 4.442 4.120 -0.000 0.000 0.304 30 V C 0.182 176.274 176.094 -0.003 0.000 1.040 30 V CA -0.181 62.117 62.300 -0.002 0.000 1.149 30 V CB 0.084 31.909 31.823 0.003 0.000 0.914 30 V HN 0.477 nan 8.190 nan 0.000 0.487 31 V N 2.248 122.158 119.914 -0.007 0.000 3.130 31 V HA 0.745 4.865 4.120 -0.000 0.000 0.310 31 V C -0.128 175.968 176.094 0.002 0.000 1.158 31 V CA -1.305 60.993 62.300 -0.003 0.000 1.029 31 V CB 2.091 33.910 31.823 -0.008 0.000 1.057 31 V HN 1.004 nan 8.190 nan 0.000 0.436 32 R N 1.073 121.579 120.500 0.010 0.000 2.606 32 R HA 0.806 5.146 4.340 -0.000 0.000 0.249 32 R C 0.065 176.378 176.300 0.023 0.000 1.127 32 R CA -0.249 55.859 56.100 0.014 0.000 1.133 32 R CB 1.310 31.619 30.300 0.016 0.000 1.243 32 R HN 1.092 nan 8.270 nan 0.000 0.558 33 A N 0.388 123.224 122.820 0.025 0.000 2.396 33 A HA 0.455 4.775 4.320 -0.000 0.000 0.279 33 A C 0.894 178.520 177.584 0.071 0.000 1.165 33 A CA 0.764 52.823 52.037 0.036 0.000 0.824 33 A CB -0.323 18.693 19.000 0.026 0.000 1.100 33 A HN 0.868 nan 8.150 nan 0.000 0.516 34 G N 2.819 111.694 108.800 0.124 0.000 2.612 34 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.200 34 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.200 34 G C 0.268 175.275 174.900 0.179 0.000 1.053 34 G CA -0.108 45.105 45.100 0.189 0.000 0.707 34 G HN 0.816 nan 8.290 nan 0.000 0.497 35 N N 1.099 119.860 118.700 0.102 0.000 2.167 35 N HA 0.231 4.971 4.740 -0.000 0.000 0.258 35 N C 0.260 175.841 175.510 0.117 0.000 1.241 35 N CA 0.997 54.090 53.050 0.071 0.000 0.829 35 N CB 0.636 39.144 38.487 0.036 0.000 1.072 35 N HN 0.736 nan 8.380 nan 0.000 0.466 36 I N 2.722 123.333 120.570 0.068 0.000 2.315 36 I HA 0.124 4.294 4.170 -0.000 0.000 0.291 36 I C 0.382 176.519 176.117 0.033 0.000 1.006 36 I CA -0.596 60.756 61.300 0.086 0.000 1.265 36 I CB 0.496 38.504 38.000 0.013 0.000 1.387 36 I HN 0.526 nan 8.210 nan 0.000 0.475 37 L N 7.285 128.542 121.223 0.057 0.000 2.209 37 L HA 0.219 4.559 4.340 -0.000 0.000 0.207 37 L C 0.125 176.960 176.870 -0.058 0.000 1.094 37 L CA 0.461 55.302 54.840 0.001 0.000 0.790 37 L CB -0.264 41.819 42.059 0.041 0.000 0.932 37 L HN 0.455 nan 8.230 nan 0.000 0.447 38 V N -0.296 119.594 119.914 -0.041 0.000 3.000 38 V HA 0.404 4.524 4.120 -0.000 0.000 0.300 38 V C -0.911 175.145 176.094 -0.064 0.000 1.251 38 V CA -0.829 61.395 62.300 -0.127 0.000 0.972 38 V CB 2.851 34.523 31.823 -0.251 0.000 1.065 38 V HN 0.059 nan 8.190 nan 0.000 0.431 39 R N 3.819 124.268 120.500 -0.085 0.000 2.562 39 R HA 0.752 5.092 4.340 -0.000 0.000 0.298 39 R C -0.965 175.313 176.300 -0.038 0.000 0.961 39 R CA -0.520 55.561 56.100 -0.032 0.000 0.881 39 R CB 2.290 32.569 30.300 -0.034 0.000 1.159 39 R HN 0.945 nan 8.270 nan 0.000 0.450 40 Q N 1.124 120.934 119.800 0.017 0.000 2.633 40 Q HA 0.378 4.718 4.340 -0.000 0.000 0.289 40 Q C -0.513 175.509 176.000 0.037 0.000 0.940 40 Q CA -0.990 54.817 55.803 0.007 0.000 0.785 40 Q CB 1.246 29.982 28.738 -0.003 0.000 1.467 40 Q HN 0.236 nan 8.270 nan 0.000 0.401 41 R N 1.125 121.619 120.500 -0.009 0.000 2.213 41 R HA 0.136 4.476 4.340 -0.000 0.000 0.198 41 R C 1.486 177.686 176.300 -0.167 0.000 1.047 41 R CA 1.576 57.663 56.100 -0.022 0.000 0.951 41 R CB -1.363 28.911 30.300 -0.044 0.000 0.730 41 R HN 0.740 nan 8.270 nan 0.000 0.493 42 G N -1.011 107.594 108.800 -0.325 0.000 2.522 42 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.223 42 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.223 42 G C -0.033 174.384 174.900 -0.805 0.000 1.565 42 G CA 0.451 45.098 45.100 -0.756 0.000 1.053 42 G HN 0.408 nan 8.290 nan 0.000 0.547 43 T N -0.233 113.971 114.554 -0.583 0.000 3.242 43 T HA 0.234 4.584 4.350 -0.000 0.000 0.253 43 T C 1.863 176.506 174.700 -0.093 0.000 0.946 43 T CA -0.194 61.759 62.100 -0.245 0.000 0.944 43 T CB -0.533 68.251 68.868 -0.140 0.000 1.122 43 T HN 0.416 nan 8.240 nan 0.000 0.546 44 R N 0.211 120.690 120.500 -0.035 0.000 2.204 44 R HA -0.085 4.255 4.340 -0.000 0.000 0.253 44 R C -0.379 175.957 176.300 0.061 0.000 1.172 44 R CA 1.255 57.386 56.100 0.052 0.000 0.994 44 R CB -0.092 30.323 30.300 0.191 0.000 0.874 44 R HN 0.356 nan 8.270 nan 0.000 0.462 45 F N 0.655 120.533 119.950 -0.119 0.000 2.500 45 F HA 0.329 4.856 4.527 -0.000 0.000 0.349 45 F C -0.086 175.633 175.800 -0.135 0.000 1.127 45 F CA -1.092 56.839 58.000 -0.116 0.000 0.998 45 F CB 1.354 40.330 39.000 -0.040 0.000 1.237 45 F HN -0.350 nan 8.300 nan 0.000 0.439 46 K N 4.820 125.083 120.400 -0.229 0.000 2.237 46 K HA 0.271 4.591 4.320 -0.000 0.000 0.270 46 K C -2.407 174.141 176.600 -0.086 0.000 1.015 46 K CA -1.520 54.599 56.287 -0.279 0.000 0.949 46 K CB 0.530 32.575 32.500 -0.759 0.000 0.976 46 K HN 0.230 nan 8.250 nan 0.000 0.472 47 P HA 0.033 nan 4.420 nan 0.000 0.271 47 P C -0.462 177.011 177.300 0.289 0.000 1.216 47 P CA -0.058 63.136 63.100 0.155 0.000 0.776 47 P CB 1.313 33.091 31.700 0.129 0.000 0.881 48 G N 2.942 111.911 108.800 0.280 0.000 3.252 48 G HA2 0.398 4.358 3.960 -0.000 0.000 0.181 48 G HA3 0.398 4.358 3.960 -0.000 0.000 0.181 48 G C -0.922 174.171 174.900 0.323 0.000 1.187 48 G CA -0.901 44.475 45.100 0.459 0.000 0.886 48 G HN 0.387 nan 8.290 nan 0.000 0.615 49 K N 1.648 122.274 120.400 0.377 0.000 2.412 49 K HA 0.188 4.508 4.320 -0.000 0.000 0.284 49 K C -0.470 176.174 176.600 0.074 0.000 1.046 49 K CA 0.047 56.375 56.287 0.068 0.000 0.999 49 K CB 0.206 32.629 32.500 -0.128 0.000 0.941 49 K HN 0.409 nan 8.250 nan 0.000 0.474 50 N N 0.286 118.989 118.700 0.006 0.000 2.754 50 N HA -0.153 4.587 4.740 -0.000 0.000 0.248 50 N C -1.330 174.134 175.510 -0.076 0.000 1.093 50 N CA 0.761 53.788 53.050 -0.038 0.000 0.699 50 N CB -1.269 37.203 38.487 -0.026 0.000 1.016 50 N HN 0.332 nan 8.380 nan 0.000 0.552 51 V N -0.439 119.426 119.914 -0.082 0.000 2.637 51 V HA 0.570 4.690 4.120 -0.000 0.000 0.274 51 V C 0.899 176.887 176.094 -0.176 0.000 1.004 51 V CA -0.461 61.754 62.300 -0.142 0.000 0.894 51 V CB 1.569 33.390 31.823 -0.004 0.000 1.046 51 V HN 0.366 nan 8.190 nan 0.000 0.467 52 G N 3.704 112.228 108.800 -0.460 0.000 2.557 52 G HA2 0.776 4.736 3.960 -0.000 0.000 0.292 52 G HA3 0.776 4.736 3.960 -0.000 0.000 0.292 52 G C -0.347 174.560 174.900 0.013 0.000 1.237 52 G CA -0.645 44.283 45.100 -0.286 0.000 0.978 52 G HN 0.970 nan 8.290 nan 0.000 0.498 53 M N -0.306 119.481 119.600 0.310 0.000 2.302 53 M HA 0.451 4.931 4.480 -0.000 0.000 0.207 53 M C -0.068 176.372 176.300 0.232 0.000 1.016 53 M CA -0.678 54.858 55.300 0.393 0.000 0.941 53 M CB 1.009 33.759 32.600 0.249 0.000 2.701 53 M HN 0.700 nan 8.290 nan 0.000 0.377 54 G N 1.382 110.312 108.800 0.217 0.000 2.653 54 G HA2 0.390 4.350 3.960 -0.000 0.000 0.265 54 G HA3 0.390 4.350 3.960 -0.000 0.000 0.265 54 G C 0.553 175.396 174.900 -0.096 0.000 1.237 54 G CA -0.407 44.706 45.100 0.023 0.000 0.946 54 G HN 0.900 nan 8.290 nan 0.000 0.522 55 R N -0.279 120.146 120.500 -0.126 0.000 2.458 55 R HA -0.289 4.051 4.340 -0.000 0.000 0.159 55 R C 1.121 177.250 176.300 -0.285 0.000 0.706 55 R CA 2.643 58.638 56.100 -0.174 0.000 0.189 55 R CB -1.135 29.090 30.300 -0.125 0.000 0.585 55 R HN 0.788 nan 8.270 nan 0.000 0.225 56 D N -0.628 119.646 120.400 -0.210 0.000 3.058 56 D HA 0.161 4.801 4.640 -0.000 0.000 0.272 56 D C 0.062 176.357 176.300 -0.009 0.000 1.350 56 D CA -0.461 53.439 54.000 -0.168 0.000 0.863 56 D CB -0.657 40.123 40.800 -0.033 0.000 1.064 56 D HN 0.370 nan 8.370 nan 0.000 0.488 57 F N -1.187 118.778 119.950 0.025 0.000 3.030 57 F HA -0.290 4.237 4.527 0.000 0.000 0.302 57 F C 0.737 176.566 175.800 0.049 0.000 0.749 57 F CA 0.901 58.926 58.000 0.042 0.000 1.040 57 F CB -2.565 36.453 39.000 0.031 0.000 1.383 57 F HN 0.047 nan 8.300 nan 0.000 0.368 58 T N 2.473 117.114 114.554 0.146 0.000 2.930 58 T HA 0.492 4.842 4.350 -0.000 0.000 0.306 58 T C 0.495 175.310 174.700 0.191 0.000 1.045 58 T CA -0.025 62.134 62.100 0.099 0.000 1.134 58 T CB 0.888 69.748 68.868 -0.014 0.000 0.961 58 T HN 0.120 nan 8.240 nan 0.000 0.545 59 L N 3.407 124.762 121.223 0.220 0.000 2.319 59 L HA 0.845 5.185 4.340 -0.000 0.000 0.267 59 L C -0.575 176.582 176.870 0.478 0.000 1.011 59 L CA -1.033 54.023 54.840 0.359 0.000 0.818 59 L CB 1.452 43.633 42.059 0.204 0.000 1.316 59 L HN 0.781 nan 8.230 nan 0.000 0.432 60 F N -0.661 119.302 119.950 0.021 0.000 2.741 60 F HA 0.765 5.292 4.527 -0.000 0.000 0.311 60 F C -0.791 175.017 175.800 0.015 0.000 1.149 60 F CA -1.399 56.606 58.000 0.007 0.000 0.930 60 F CB 1.263 40.264 39.000 0.001 0.000 1.312 60 F HN 0.405 nan 8.300 nan 0.000 0.450 61 A N 2.027 124.867 122.820 0.033 0.000 2.404 61 A HA 0.533 4.853 4.320 -0.000 0.000 0.273 61 A C 0.305 177.814 177.584 -0.124 0.000 1.144 61 A CA -0.425 51.567 52.037 -0.074 0.000 0.806 61 A CB 0.487 19.482 19.000 -0.008 0.000 1.080 61 A HN 0.859 nan 8.150 nan 0.000 0.509 62 L N 3.002 124.098 121.223 -0.211 0.000 2.131 62 L HA 0.016 4.356 4.340 -0.000 0.000 0.206 62 L C 0.845 177.681 176.870 -0.056 0.000 1.087 62 L CA 1.502 56.244 54.840 -0.163 0.000 0.767 62 L CB -0.335 41.618 42.059 -0.176 0.000 0.917 62 L HN 0.690 nan 8.230 nan 0.000 0.441 63 V N -5.385 114.500 119.914 -0.047 0.000 3.102 63 V HA 0.526 4.646 4.120 -0.000 0.000 0.312 63 V C -0.480 175.606 176.094 -0.015 0.000 1.135 63 V CA -1.411 60.877 62.300 -0.021 0.000 1.022 63 V CB 1.506 33.316 31.823 -0.021 0.000 1.056 63 V HN -0.094 nan 8.190 nan 0.000 0.436 64 D N 0.457 120.854 120.400 -0.006 0.000 2.223 64 D HA 0.542 5.182 4.640 -0.000 0.000 0.250 64 D C 0.884 177.178 176.300 -0.009 0.000 1.287 64 D CA 1.717 55.715 54.000 -0.004 0.000 0.977 64 D CB -0.144 40.655 40.800 -0.001 0.000 1.177 64 D HN 1.487 nan 8.370 nan 0.000 0.536 65 G N -2.407 106.388 108.800 -0.008 0.000 2.408 65 G HA2 0.007 3.967 3.960 -0.000 0.000 0.204 65 G HA3 0.007 3.967 3.960 -0.000 0.000 0.204 65 G C -1.242 173.649 174.900 -0.014 0.000 1.186 65 G CA -0.274 44.820 45.100 -0.010 0.000 1.139 65 G HN 0.611 nan 8.290 nan 0.000 0.563 66 V N 0.143 120.045 119.914 -0.020 0.000 2.914 66 V HA 0.679 4.799 4.120 -0.000 0.000 0.314 66 V C 0.667 176.728 176.094 -0.056 0.000 1.084 66 V CA -0.614 61.667 62.300 -0.031 0.000 0.963 66 V CB 1.753 33.562 31.823 -0.023 0.000 1.025 66 V HN 1.001 nan 8.190 nan 0.000 0.432 67 V N 2.881 122.736 119.914 -0.098 0.000 2.953 67 V HA 0.567 4.687 4.120 -0.000 0.000 0.304 67 V C -0.129 175.806 176.094 -0.265 0.000 1.073 67 V CA -0.303 61.880 62.300 -0.196 0.000 1.064 67 V CB 1.285 32.939 31.823 -0.282 0.000 1.047 67 V HN 1.101 nan 8.190 nan 0.000 0.478 68 E N 1.891 121.873 120.200 -0.364 0.000 2.388 68 E HA 0.476 4.826 4.350 -0.000 0.000 0.289 68 E C -1.793 174.596 176.600 -0.352 0.000 0.944 68 E CA -0.707 55.505 56.400 -0.315 0.000 0.792 68 E CB 1.135 30.807 29.700 -0.046 0.000 1.239 68 E HN 0.340 nan 8.360 nan 0.000 0.412 69 F N 1.413 121.404 119.950 0.068 0.000 2.377 69 F HA 0.438 4.965 4.527 -0.000 0.000 0.328 69 F C 0.552 176.376 175.800 0.039 0.000 1.094 69 F CA -0.543 57.484 58.000 0.045 0.000 1.093 69 F CB 1.749 40.818 39.000 0.115 0.000 1.214 69 F HN 0.449 nan 8.300 nan 0.000 0.518 70 Q N 2.229 122.161 119.800 0.220 0.000 2.284 70 Q HA 0.239 4.579 4.340 -0.000 0.000 0.269 70 Q C -2.168 173.934 176.000 0.170 0.000 1.026 70 Q CA -0.770 55.143 55.803 0.184 0.000 0.831 70 Q CB 2.532 31.412 28.738 0.236 0.000 1.322 70 Q HN 0.701 nan 8.270 nan 0.000 0.419 71 D N 1.470 121.939 120.400 0.116 0.000 2.384 71 D HA 0.485 5.125 4.640 -0.000 0.000 0.250 71 D C -0.229 176.131 176.300 0.099 0.000 1.029 71 D CA -0.242 53.809 54.000 0.086 0.000 0.990 71 D CB 1.093 41.908 40.800 0.025 0.000 1.175 71 D HN 0.655 nan 8.370 nan 0.000 0.532 72 R N 0.974 121.532 120.500 0.097 0.000 2.486 72 R HA 0.301 4.641 4.340 -0.000 0.000 0.388 72 R C 1.178 177.513 176.300 0.058 0.000 0.810 72 R CA -0.004 56.143 56.100 0.078 0.000 1.057 72 R CB 0.113 30.474 30.300 0.101 0.000 1.670 72 R HN 0.638 nan 8.270 nan 0.000 0.551 73 G N 2.895 111.716 108.800 0.034 0.000 2.685 73 G HA2 -0.436 3.524 3.960 -0.000 0.000 0.329 73 G HA3 -0.436 3.524 3.960 -0.000 0.000 0.329 73 G C 0.915 175.826 174.900 0.019 0.000 1.271 73 G CA 0.705 45.813 45.100 0.013 0.000 1.003 73 G HN 0.280 nan 8.290 nan 0.000 0.549 74 R N 0.366 120.876 120.500 0.016 0.000 2.438 74 R HA 0.027 4.367 4.340 -0.000 0.000 0.227 74 R C 2.394 178.715 176.300 0.035 0.000 1.153 74 R CA 1.208 57.319 56.100 0.017 0.000 1.059 74 R CB -0.754 29.555 30.300 0.014 0.000 0.831 74 R HN 0.553 nan 8.270 nan 0.000 0.487 75 L N -1.381 119.880 121.223 0.063 0.000 2.349 75 L HA 0.194 4.534 4.340 -0.000 0.000 0.200 75 L C 0.768 177.736 176.870 0.164 0.000 1.064 75 L CA 0.720 55.631 54.840 0.118 0.000 0.821 75 L CB 0.271 42.410 42.059 0.132 0.000 1.027 75 L HN 0.367 nan 8.230 nan 0.000 0.476 76 G N 0.021 108.906 108.800 0.140 0.000 2.340 76 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.527 76 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.527 76 G C -1.252 173.638 174.900 -0.017 0.000 1.381 76 G CA -0.945 44.152 45.100 -0.005 0.000 1.001 76 G HN 0.044 nan 8.290 nan 0.000 0.626 77 R N -0.304 120.011 120.500 -0.308 0.000 2.404 77 R HA 0.666 5.006 4.340 -0.000 0.000 0.291 77 R C -0.917 175.086 176.300 -0.495 0.000 1.025 77 R CA -0.404 55.513 56.100 -0.305 0.000 0.991 77 R CB 1.037 30.987 30.300 -0.583 0.000 1.053 77 R HN 0.512 nan 8.270 nan 0.000 0.479 78 Y N -0.257 119.979 120.300 -0.107 0.000 2.634 78 Y HA 0.577 5.127 4.550 -0.000 0.000 0.340 78 Y C -0.356 175.486 175.900 -0.097 0.000 1.058 78 Y CA -1.061 56.992 58.100 -0.077 0.000 1.081 78 Y CB 1.907 40.326 38.460 -0.068 0.000 1.295 78 Y HN 0.132 nan 8.280 nan 0.000 0.487 79 V N 1.837 121.729 119.914 -0.037 0.000 2.733 79 V HA 0.467 4.587 4.120 -0.000 0.000 0.306 79 V C -0.805 175.112 176.094 -0.295 0.000 1.084 79 V CA -0.902 61.341 62.300 -0.095 0.000 0.905 79 V CB 1.679 33.649 31.823 0.246 0.000 1.010 79 V HN 0.824 nan 8.190 nan 0.000 0.424 80 H N 2.519 121.612 119.070 0.037 0.000 2.927 80 H HA 0.794 5.350 4.556 -0.000 0.000 0.316 80 H C -1.166 174.127 175.328 -0.058 0.000 1.403 80 H CA -0.946 55.101 56.048 -0.001 0.000 1.288 80 H CB 2.408 32.170 29.762 -0.001 0.000 1.944 80 H HN 0.363 nan 8.280 nan 0.000 0.629 81 V N 1.811 121.784 119.914 0.098 0.000 2.564 81 V HA 0.105 4.225 4.120 -0.000 0.000 0.259 81 V C 0.080 176.180 176.094 0.010 0.000 0.936 81 V CA -0.828 61.480 62.300 0.013 0.000 0.867 81 V CB 0.353 32.167 31.823 -0.015 0.000 1.076 81 V HN 0.654 nan 8.190 nan 0.000 0.476 82 R N 3.591 124.099 120.500 0.013 0.000 2.513 82 R HA 0.141 4.481 4.340 -0.000 0.000 0.333 82 R C -2.231 174.063 176.300 -0.011 0.000 0.925 82 R CA -0.590 55.506 56.100 -0.006 0.000 1.072 82 R CB -0.127 30.169 30.300 -0.007 0.000 0.914 82 R HN 0.347 nan 8.270 nan 0.000 0.408 83 P HA -0.121 nan 4.420 nan 0.000 0.269 83 P C -0.490 176.803 177.300 -0.011 0.000 1.205 83 P CA -0.119 62.973 63.100 -0.014 0.000 0.780 83 P CB 0.383 32.073 31.700 -0.015 0.000 0.858 84 L N -0.614 120.604 121.223 -0.009 0.000 2.276 84 L HA 0.708 5.048 4.340 -0.000 0.000 0.286 84 L C 0.252 177.118 176.870 -0.006 0.000 1.061 84 L CA -0.653 54.182 54.840 -0.007 0.000 0.807 84 L CB 0.103 42.159 42.059 -0.005 0.000 1.177 84 L HN 0.386 nan 8.230 nan 0.000 0.429 85 A N 0.000 122.816 122.820 -0.006 0.000 2.254 85 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 85 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 85 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 85 A HN 0.000 nan 8.150 nan 0.000 0.486